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 1hhk_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 0.000 174.801 174.900 -0.165 0.000 0.946 1 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 2 S N -0.011 115.557 115.700 -0.219 0.000 2.645 2 S HA 0.732 5.202 4.470 -0.000 0.000 0.266 2 S C -0.559 173.728 174.600 -0.522 0.000 1.258 2 S CA -0.322 57.756 58.200 -0.204 0.000 0.990 2 S CB 0.589 63.731 63.200 -0.096 0.000 0.967 2 S HN 0.551 nan 8.310 nan 0.000 0.556 3 H N -0.540 118.536 119.070 0.010 0.000 2.990 3 H HA 0.636 5.192 4.556 -0.000 0.000 0.343 3 H C -0.745 174.575 175.328 -0.013 0.000 1.270 3 H CA -0.604 55.430 56.048 -0.023 0.000 1.118 3 H CB 1.759 31.452 29.762 -0.114 0.000 1.861 3 H HN 0.737 nan 8.280 nan 0.000 0.544 4 S N 0.581 116.368 115.700 0.145 0.000 2.615 4 S HA 0.606 5.076 4.470 -0.000 0.000 0.269 4 S C -1.094 173.579 174.600 0.122 0.000 1.161 4 S CA -0.968 57.296 58.200 0.107 0.000 0.817 4 S CB 2.743 65.985 63.200 0.069 0.000 1.131 4 S HN 0.521 nan 8.310 nan 0.000 0.467 5 M N 1.225 120.902 119.600 0.128 0.000 2.393 5 M HA 0.587 5.067 4.480 -0.000 0.000 0.299 5 M C -1.429 174.906 176.300 0.058 0.000 1.103 5 M CA -0.342 55.045 55.300 0.145 0.000 0.910 5 M CB 2.183 34.907 32.600 0.207 0.000 1.659 5 M HN 0.944 nan 8.290 nan 0.000 0.445 6 R N 2.207 122.641 120.500 -0.109 0.000 2.626 6 R HA 0.507 4.847 4.340 -0.000 0.000 0.274 6 R C -2.167 173.653 176.300 -0.801 0.000 1.031 6 R CA -0.565 55.292 56.100 -0.405 0.000 0.898 6 R CB 2.430 32.397 30.300 -0.556 0.000 1.222 6 R HN 0.576 nan 8.270 nan 0.000 0.455 7 Y N 2.180 122.044 120.300 -0.726 0.000 2.364 7 Y HA 0.477 5.027 4.550 0.000 0.000 0.340 7 Y C -0.676 174.470 175.900 -1.256 0.000 0.975 7 Y CA -0.541 56.989 58.100 -0.950 0.000 1.089 7 Y CB 1.294 39.198 38.460 -0.928 0.000 1.192 7 Y HN 0.362 nan 8.280 nan 0.000 0.454 8 F N 3.725 123.309 119.950 -0.610 0.000 2.482 8 F HA 0.618 5.145 4.527 -0.000 0.000 0.331 8 F C -1.079 174.276 175.800 -0.742 0.000 1.115 8 F CA -1.285 56.428 58.000 -0.477 0.000 0.955 8 F CB 1.047 39.911 39.000 -0.226 0.000 1.136 8 F HN 0.187 nan 8.300 nan 0.000 0.452 9 F N 0.517 120.500 119.950 0.055 0.000 2.529 9 F HA 0.653 5.180 4.527 0.000 0.000 0.320 9 F C -0.192 175.527 175.800 -0.135 0.000 1.118 9 F CA -0.889 57.040 58.000 -0.119 0.000 0.915 9 F CB 2.384 41.375 39.000 -0.016 0.000 1.161 9 F HN 0.233 nan 8.300 nan 0.000 0.445 10 T N 1.357 115.864 114.554 -0.078 0.000 2.881 10 T HA 0.498 4.848 4.350 -0.000 0.000 0.291 10 T C -0.837 173.877 174.700 0.023 0.000 0.990 10 T CA -0.760 61.333 62.100 -0.012 0.000 0.976 10 T CB 1.698 70.546 68.868 -0.033 0.000 0.970 10 T HN 0.495 nan 8.240 nan 0.000 0.438 11 S N 1.975 117.763 115.700 0.147 0.000 2.500 11 S HA 0.770 5.240 4.470 -0.000 0.000 0.301 11 S C -0.826 173.886 174.600 0.186 0.000 1.092 11 S CA -0.549 57.794 58.200 0.238 0.000 1.030 11 S CB 0.918 64.323 63.200 0.341 0.000 1.031 11 S HN 0.509 nan 8.310 nan 0.000 0.483 12 V N 4.047 124.053 119.914 0.154 0.000 2.483 12 V HA 0.474 4.594 4.120 -0.000 0.000 0.297 12 V C -0.015 176.149 176.094 0.117 0.000 1.027 12 V CA -0.943 61.428 62.300 0.117 0.000 0.855 12 V CB 1.781 33.643 31.823 0.066 0.000 0.995 12 V HN 0.963 nan 8.190 nan 0.000 0.424 13 S N 4.740 120.516 115.700 0.128 0.000 2.580 13 S HA 0.543 5.012 4.470 -0.000 0.000 0.274 13 S C 0.027 174.672 174.600 0.075 0.000 1.329 13 S CA -0.736 57.532 58.200 0.114 0.000 1.036 13 S CB 0.836 64.124 63.200 0.148 0.000 0.919 13 S HN 0.701 nan 8.310 nan 0.000 0.515 14 R N 1.426 121.964 120.500 0.064 0.000 2.868 14 R HA 0.287 4.627 4.340 -0.000 0.000 0.289 14 R C -2.946 173.378 176.300 0.039 0.000 1.443 14 R CA -1.768 54.358 56.100 0.042 0.000 1.651 14 R CB 0.522 30.845 30.300 0.038 0.000 1.242 14 R HN 0.464 nan 8.270 nan 0.000 0.621 15 P HA -0.070 nan 4.420 nan 0.000 0.258 15 P C 0.908 178.225 177.300 0.028 0.000 1.187 15 P CA 1.268 64.393 63.100 0.041 0.000 0.767 15 P CB 0.844 32.572 31.700 0.048 0.000 0.770 16 G N 4.136 112.952 108.800 0.027 0.000 2.640 16 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.226 16 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.226 16 G C 0.842 175.753 174.900 0.019 0.000 1.222 16 G CA -0.337 44.775 45.100 0.020 0.000 0.729 16 G HN 0.541 nan 8.290 nan 0.000 0.516 17 R N 2.139 122.650 120.500 0.019 0.000 3.907 17 R HA 0.434 4.774 4.340 -0.000 0.000 0.241 17 R C 1.340 177.653 176.300 0.022 0.000 1.784 17 R CA 0.716 56.826 56.100 0.017 0.000 1.509 17 R CB -0.704 29.605 30.300 0.014 0.000 1.275 17 R HN 1.562 nan 8.270 nan 0.000 0.642 18 G N 1.019 109.834 108.800 0.025 0.000 2.741 18 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.222 18 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.222 18 G C -0.505 174.418 174.900 0.039 0.000 1.364 18 G CA -0.891 44.227 45.100 0.029 0.000 0.866 18 G HN 0.313 nan 8.290 nan 0.000 0.555 19 E N 1.701 121.926 120.200 0.042 0.000 2.481 19 E HA 0.131 4.481 4.350 -0.000 0.000 0.263 19 E C -1.537 175.106 176.600 0.071 0.000 0.992 19 E CA -0.188 56.244 56.400 0.054 0.000 0.938 19 E CB 0.266 29.998 29.700 0.054 0.000 0.933 19 E HN 0.416 nan 8.360 nan 0.000 0.453 20 P HA -0.037 nan 4.420 nan 0.000 0.265 20 P C -0.116 177.270 177.300 0.143 0.000 1.187 20 P CA 0.086 63.254 63.100 0.114 0.000 0.766 20 P CB 0.433 32.213 31.700 0.132 0.000 0.820 21 R N 2.899 123.478 120.500 0.132 0.000 2.316 21 R HA 0.341 4.681 4.340 -0.000 0.000 0.314 21 R C -1.170 175.262 176.300 0.221 0.000 1.069 21 R CA -0.087 56.095 56.100 0.136 0.000 0.959 21 R CB -0.678 29.666 30.300 0.074 0.000 0.987 21 R HN 0.395 nan 8.270 nan 0.000 0.446 22 F N 6.046 126.052 119.950 0.093 0.000 2.507 22 F HA 0.585 5.112 4.527 -0.000 0.000 0.325 22 F C -1.146 174.740 175.800 0.143 0.000 1.116 22 F CA -1.071 57.005 58.000 0.126 0.000 0.930 22 F CB 1.036 40.145 39.000 0.183 0.000 1.146 22 F HN 0.417 nan 8.300 nan 0.000 0.447 23 I N 5.483 125.703 120.570 -0.583 0.000 2.498 23 I HA 0.673 4.843 4.170 -0.000 0.000 0.290 23 I C -0.890 174.845 176.117 -0.638 0.000 1.032 23 I CA -0.968 60.060 61.300 -0.453 0.000 1.073 23 I CB 1.928 39.798 38.000 -0.215 0.000 1.251 23 I HN 0.774 nan 8.210 nan 0.000 0.426 24 A N 6.238 128.822 122.820 -0.393 0.000 2.371 24 A HA 0.903 5.223 4.320 -0.000 0.000 0.311 24 A C -0.840 176.645 177.584 -0.165 0.000 1.068 24 A CA -0.553 51.316 52.037 -0.280 0.000 0.744 24 A CB 1.765 20.777 19.000 0.021 0.000 1.239 24 A HN 0.600 nan 8.150 nan 0.000 0.435 25 V N -0.684 119.117 119.914 -0.189 0.000 3.007 25 V HA 1.002 5.122 4.120 -0.000 0.000 0.311 25 V C -0.019 175.987 176.094 -0.146 0.000 1.120 25 V CA -0.134 62.095 62.300 -0.118 0.000 0.980 25 V CB 1.524 33.346 31.823 -0.003 0.000 1.033 25 V HN 1.574 nan 8.190 nan 0.000 0.429 26 G N 1.302 109.879 108.800 -0.371 0.000 2.495 26 G HA2 0.732 4.692 3.960 -0.000 0.000 0.318 26 G HA3 0.732 4.692 3.960 -0.000 0.000 0.318 26 G C -2.091 172.562 174.900 -0.411 0.000 1.257 26 G CA -0.679 44.024 45.100 -0.662 0.000 0.962 26 G HN 0.696 nan 8.290 nan 0.000 0.483 27 Y N 0.040 120.304 120.300 -0.060 0.000 2.512 27 Y HA 0.573 5.123 4.550 -0.000 0.000 0.348 27 Y C -0.182 175.936 175.900 0.363 0.000 0.990 27 Y CA -0.831 57.438 58.100 0.281 0.000 1.033 27 Y CB 2.961 41.574 38.460 0.255 0.000 1.259 27 Y HN 0.379 nan 8.280 nan 0.000 0.461 28 V N 3.942 124.175 119.914 0.531 0.000 2.444 28 V HA 0.306 4.426 4.120 -0.000 0.000 0.294 28 V C -0.321 175.983 176.094 0.351 0.000 1.022 28 V CA -0.854 61.630 62.300 0.307 0.000 0.850 28 V CB 1.037 32.930 31.823 0.116 0.000 0.992 28 V HN 0.979 nan 8.190 nan 0.000 0.426 29 D N 3.190 123.758 120.400 0.279 0.000 3.740 29 D HA -0.249 4.391 4.640 -0.000 0.000 0.147 29 D C 0.628 177.114 176.300 0.310 0.000 0.885 29 D CA 1.871 56.019 54.000 0.247 0.000 1.051 29 D CB -0.286 40.685 40.800 0.285 0.000 0.480 29 D HN 0.700 nan 8.370 nan 0.000 0.469 30 D N 0.583 121.204 120.400 0.369 0.000 2.340 30 D HA 0.089 4.729 4.640 -0.000 0.000 0.217 30 D C -0.095 176.606 176.300 0.668 0.000 1.081 30 D CA 0.490 54.767 54.000 0.460 0.000 0.842 30 D CB 0.166 41.210 40.800 0.406 0.000 0.934 30 D HN 0.083 nan 8.370 nan 0.000 0.511 31 T N 1.169 116.091 114.554 0.613 0.000 2.749 31 T HA 0.149 4.499 4.350 -0.000 0.000 0.287 31 T C 0.122 174.989 174.700 0.279 0.000 0.970 31 T CA -0.493 61.881 62.100 0.456 0.000 0.980 31 T CB 2.302 71.438 68.868 0.446 0.000 0.924 31 T HN -0.041 nan 8.240 nan 0.000 0.456 32 Q N 2.424 122.120 119.800 -0.173 0.000 2.332 32 Q HA 0.264 4.604 4.340 -0.000 0.000 0.263 32 Q C -0.120 175.757 176.000 -0.205 0.000 0.979 32 Q CA -0.080 55.307 55.803 -0.694 0.000 0.885 32 Q CB 0.337 28.567 28.738 -0.846 0.000 1.218 32 Q HN 0.830 nan 8.270 nan 0.000 0.405 33 F N 2.109 121.841 119.950 -0.364 0.000 2.819 33 F HA 0.304 4.831 4.527 0.000 0.000 0.325 33 F C -0.488 175.162 175.800 -0.250 0.000 1.041 33 F CA -0.383 57.372 58.000 -0.409 0.000 1.184 33 F CB 0.287 38.923 39.000 -0.606 0.000 1.019 33 F HN 0.191 nan 8.300 nan 0.000 0.590 34 V N 0.518 120.043 119.914 -0.648 0.000 3.159 34 V HA 0.896 5.015 4.120 -0.000 0.000 0.308 34 V C -0.943 175.010 176.094 -0.234 0.000 1.190 34 V CA -1.224 60.889 62.300 -0.312 0.000 1.037 34 V CB 1.947 33.635 31.823 -0.225 0.000 1.060 34 V HN 0.571 nan 8.190 nan 0.000 0.437 35 R N 1.294 121.750 120.500 -0.073 0.000 2.710 35 R HA 0.833 5.173 4.340 -0.000 0.000 0.270 35 R C -2.108 174.246 176.300 0.090 0.000 1.021 35 R CA -0.651 55.423 56.100 -0.044 0.000 0.889 35 R CB 1.915 32.157 30.300 -0.096 0.000 1.243 35 R HN 0.917 nan 8.270 nan 0.000 0.464 36 F N 1.387 121.304 119.950 -0.054 0.000 2.573 36 F HA 0.471 4.998 4.527 -0.000 0.000 0.316 36 F C -1.746 174.035 175.800 -0.032 0.000 1.148 36 F CA -0.645 57.357 58.000 0.004 0.000 0.940 36 F CB 2.320 41.378 39.000 0.097 0.000 1.214 36 F HN 0.779 nan 8.300 nan 0.000 0.448 37 D N 2.680 122.690 120.400 -0.650 0.000 2.629 37 D HA 0.253 4.893 4.640 -0.000 0.000 0.250 37 D C 0.599 176.501 176.300 -0.663 0.000 1.126 37 D CA -0.062 53.664 54.000 -0.457 0.000 0.852 37 D CB 2.123 42.765 40.800 -0.263 0.000 1.335 37 D HN 0.467 nan 8.370 nan 0.000 0.518 38 S N 2.628 118.160 115.700 -0.279 0.000 2.387 38 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 38 S C 1.023 175.575 174.600 -0.080 0.000 1.035 38 S CA 1.088 59.261 58.200 -0.045 0.000 1.014 38 S CB -0.109 63.234 63.200 0.239 0.000 0.836 38 S HN 0.501 nan 8.310 nan 0.000 0.466 39 D N 1.974 122.319 120.400 -0.091 0.000 2.349 39 D HA 0.455 5.095 4.640 -0.000 0.000 0.215 39 D C 0.689 176.931 176.300 -0.096 0.000 1.016 39 D CA 0.546 54.507 54.000 -0.064 0.000 0.870 39 D CB 0.045 40.819 40.800 -0.042 0.000 0.917 39 D HN 0.609 nan 8.370 nan 0.000 0.524 40 A N 0.325 123.046 122.820 -0.164 0.000 2.351 40 A HA 0.545 4.865 4.320 -0.000 0.000 0.257 40 A C 1.584 179.093 177.584 -0.125 0.000 1.087 40 A CA 0.234 52.178 52.037 -0.156 0.000 0.798 40 A CB 0.713 19.585 19.000 -0.213 0.000 1.033 40 A HN 0.128 nan 8.150 nan 0.000 0.488 41 A N 1.287 124.054 122.820 -0.088 0.000 1.902 41 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 41 A C 2.409 179.964 177.584 -0.049 0.000 1.181 41 A CA 2.427 54.430 52.037 -0.058 0.000 0.623 41 A CB -1.155 17.816 19.000 -0.048 0.000 0.818 41 A HN 1.602 nan 8.150 nan 0.000 0.443 42 S N -1.835 113.827 115.700 -0.063 0.000 2.382 42 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 42 S C 0.893 175.502 174.600 0.015 0.000 1.027 42 S CA 1.170 59.350 58.200 -0.032 0.000 0.991 42 S CB -0.335 62.836 63.200 -0.048 0.000 0.823 42 S HN 0.565 nan 8.310 nan 0.000 0.469 43 Q N 0.382 120.182 119.800 -0.000 0.000 2.487 43 Q HA -0.132 4.208 4.340 -0.000 0.000 0.279 43 Q C -0.523 175.691 176.000 0.356 0.000 1.228 43 Q CA 0.922 56.816 55.803 0.151 0.000 0.873 43 Q CB -1.527 27.305 28.738 0.156 0.000 1.260 43 Q HN 0.745 nan 8.270 nan 0.000 0.471 44 R N -0.548 120.120 120.500 0.280 0.000 2.837 44 R HA 0.580 4.920 4.340 -0.000 0.000 0.271 44 R C 0.026 176.569 176.300 0.407 0.000 0.993 44 R CA -1.260 55.027 56.100 0.311 0.000 0.931 44 R CB 1.020 31.404 30.300 0.141 0.000 1.206 44 R HN 0.090 nan 8.270 nan 0.000 0.474 45 M N 1.871 121.710 119.600 0.398 0.000 2.239 45 M HA 0.077 4.557 4.480 -0.000 0.000 0.348 45 M C -0.694 175.759 176.300 0.255 0.000 1.239 45 M CA 1.109 56.639 55.300 0.383 0.000 1.114 45 M CB 0.402 33.219 32.600 0.362 0.000 1.641 45 M HN 0.385 nan 8.290 nan 0.000 0.453 46 E N 6.371 126.638 120.200 0.112 0.000 2.227 46 E HA 0.511 4.861 4.350 -0.000 0.000 0.268 46 E C -2.539 173.991 176.600 -0.117 0.000 0.907 46 E CA -2.144 54.166 56.400 -0.150 0.000 0.786 46 E CB 1.260 30.875 29.700 -0.142 0.000 1.191 46 E HN 0.489 nan 8.360 nan 0.000 0.411 47 P HA 0.099 nan 4.420 nan 0.000 0.271 47 P C -0.284 176.934 177.300 -0.137 0.000 1.216 47 P CA -0.220 62.822 63.100 -0.096 0.000 0.776 47 P CB 0.948 32.534 31.700 -0.191 0.000 0.881 48 R N 0.879 121.291 120.500 -0.148 0.000 2.549 48 R HA 0.496 4.836 4.340 -0.000 0.000 0.361 48 R C -0.018 176.159 176.300 -0.205 0.000 0.969 48 R CA -0.308 55.687 56.100 -0.175 0.000 1.158 48 R CB 0.711 30.895 30.300 -0.194 0.000 1.456 48 R HN 0.562 nan 8.270 nan 0.000 0.540 49 A N 0.958 123.600 122.820 -0.296 0.000 2.455 49 A HA 0.624 4.944 4.320 -0.000 0.000 0.300 49 A C -2.343 174.986 177.584 -0.425 0.000 1.040 49 A CA -1.264 50.514 52.037 -0.433 0.000 0.697 49 A CB 2.103 20.570 19.000 -0.888 0.000 1.265 49 A HN -0.192 nan 8.150 nan 0.000 0.407 50 P HA -0.134 nan 4.420 nan 0.000 0.216 50 P C 1.467 178.761 177.300 -0.011 0.000 1.153 50 P CA 1.587 64.643 63.100 -0.073 0.000 0.848 50 P CB -0.077 31.633 31.700 0.017 0.000 0.787 51 W N -0.724 120.588 121.300 0.020 0.000 2.468 51 W HA 0.011 4.671 4.660 0.000 0.000 0.262 51 W C 1.147 177.687 176.519 0.034 0.000 1.241 51 W CA 0.155 57.509 57.345 0.015 0.000 1.232 51 W CB -1.247 28.204 29.460 -0.014 0.000 1.124 51 W HN -0.053 nan 8.180 nan 0.000 0.597 52 I N 1.367 121.792 120.570 -0.243 0.000 3.783 52 I HA 0.015 4.185 4.170 -0.000 0.000 0.310 52 I C 2.068 178.308 176.117 0.206 0.000 1.274 52 I CA 0.684 61.938 61.300 -0.076 0.000 1.294 52 I CB -0.216 37.575 38.000 -0.349 0.000 1.051 52 I HN -0.174 nan 8.210 nan 0.000 0.435 53 E N 0.062 120.334 120.200 0.121 0.000 2.333 53 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 53 E C 1.042 177.760 176.600 0.198 0.000 1.007 53 E CA 0.539 57.023 56.400 0.141 0.000 0.845 53 E CB 0.051 29.759 29.700 0.013 0.000 0.766 53 E HN 0.427 nan 8.360 nan 0.000 0.507 54 Q N 0.510 120.425 119.800 0.191 0.000 2.204 54 Q HA 0.085 4.425 4.340 -0.000 0.000 0.209 54 Q C -0.154 175.965 176.000 0.198 0.000 0.861 54 Q CA 0.197 56.108 55.803 0.179 0.000 0.971 54 Q CB 0.518 29.332 28.738 0.126 0.000 1.095 54 Q HN 0.212 nan 8.270 nan 0.000 0.486 55 E N 0.247 120.585 120.200 0.231 0.000 2.408 55 E HA 0.174 4.524 4.350 -0.000 0.000 0.259 55 E C 0.370 177.128 176.600 0.263 0.000 1.110 55 E CA 0.118 56.569 56.400 0.085 0.000 0.929 55 E CB 0.718 30.168 29.700 -0.416 0.000 0.971 55 E HN 0.211 nan 8.360 nan 0.000 0.438 56 G N 1.464 110.386 108.800 0.204 0.000 2.621 56 G HA2 0.143 4.103 3.960 -0.000 0.000 0.271 56 G HA3 0.143 4.103 3.960 -0.000 0.000 0.271 56 G C -1.505 173.620 174.900 0.374 0.000 1.236 56 G CA -0.799 44.459 45.100 0.263 0.000 0.958 56 G HN 0.318 nan 8.290 nan 0.000 0.512 57 P HA -0.122 nan 4.420 nan 0.000 0.218 57 P C 1.322 178.765 177.300 0.238 0.000 1.148 57 P CA 0.885 64.168 63.100 0.306 0.000 0.822 57 P CB 0.316 32.137 31.700 0.202 0.000 0.784 58 E N -0.562 119.749 120.200 0.184 0.000 2.058 58 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 58 E C 2.083 178.746 176.600 0.105 0.000 0.997 58 E CA 1.124 57.605 56.400 0.136 0.000 0.801 58 E CB -1.143 28.639 29.700 0.138 0.000 0.746 58 E HN 0.289 nan 8.360 nan 0.000 0.450 59 Y N -0.669 119.616 120.300 -0.025 0.000 2.089 59 Y HA -0.248 4.302 4.550 0.000 0.000 0.282 59 Y C 2.236 177.980 175.900 -0.260 0.000 1.139 59 Y CA 2.264 60.241 58.100 -0.206 0.000 1.123 59 Y CB -0.761 37.477 38.460 -0.370 0.000 0.980 59 Y HN 0.067 nan 8.280 nan 0.000 0.493 60 W N 0.700 122.119 121.300 0.199 0.000 2.363 60 W HA -0.178 4.482 4.660 -0.000 0.000 0.296 60 W C 2.119 178.635 176.519 -0.004 0.000 1.212 60 W CA 0.987 58.383 57.345 0.085 0.000 1.260 60 W CB -0.268 29.286 29.460 0.156 0.000 1.131 60 W HN 0.096 nan 8.180 nan 0.000 0.530 61 D N -0.699 119.815 120.400 0.189 0.000 2.149 61 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 61 D C 2.382 178.687 176.300 0.008 0.000 0.972 61 D CA 1.683 55.745 54.000 0.102 0.000 0.835 61 D CB -1.100 39.757 40.800 0.094 0.000 0.966 61 D HN 0.210 nan 8.370 nan 0.000 0.476 62 G N 1.064 109.831 108.800 -0.055 0.000 2.421 62 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 62 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 62 G C 1.545 176.332 174.900 -0.188 0.000 1.171 62 G CA 0.461 45.490 45.100 -0.118 0.000 0.775 62 G HN 0.127 nan 8.290 nan 0.000 0.543 63 E N 0.485 120.506 120.200 -0.298 0.000 2.106 63 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 63 E C 2.779 179.279 176.600 -0.167 0.000 0.984 63 E CA 1.157 57.367 56.400 -0.317 0.000 0.806 63 E CB -0.784 28.617 29.700 -0.499 0.000 0.750 63 E HN 0.309 nan 8.360 nan 0.000 0.458 64 T N 1.337 115.859 114.554 -0.054 0.000 2.720 64 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 64 T C 1.938 176.573 174.700 -0.107 0.000 1.037 64 T CA 1.535 63.623 62.100 -0.020 0.000 1.144 64 T CB -0.091 68.833 68.868 0.093 0.000 0.864 64 T HN 0.163 nan 8.240 nan 0.000 0.444 65 R N 1.103 121.552 120.500 -0.084 0.000 2.070 65 R HA -0.076 4.264 4.340 -0.000 0.000 0.233 65 R C 2.303 178.532 176.300 -0.119 0.000 1.137 65 R CA 1.509 57.556 56.100 -0.087 0.000 0.945 65 R CB -0.081 30.183 30.300 -0.061 0.000 0.845 65 R HN 0.308 nan 8.270 nan 0.000 0.430 66 K N -0.103 120.219 120.400 -0.130 0.000 2.097 66 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 66 K C 2.017 178.534 176.600 -0.138 0.000 1.050 66 K CA 1.185 57.409 56.287 -0.105 0.000 0.938 66 K CB -0.157 32.267 32.500 -0.126 0.000 0.718 66 K HN 0.084 nan 8.250 nan 0.000 0.442 67 V N 1.762 121.510 119.914 -0.277 0.000 2.427 67 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 67 V C 1.733 177.582 176.094 -0.408 0.000 1.051 67 V CA 1.748 63.838 62.300 -0.351 0.000 1.048 67 V CB -0.141 31.482 31.823 -0.333 0.000 0.666 67 V HN 0.234 nan 8.190 nan 0.000 0.456 68 K N -0.016 120.114 120.400 -0.450 0.000 2.148 68 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 68 K C 2.218 178.665 176.600 -0.255 0.000 1.050 68 K CA 1.246 57.293 56.287 -0.400 0.000 0.942 68 K CB -0.375 31.968 32.500 -0.261 0.000 0.724 68 K HN 0.544 nan 8.250 nan 0.000 0.446 69 A N 0.952 123.675 122.820 -0.162 0.000 1.902 69 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 69 A C 1.630 179.131 177.584 -0.139 0.000 1.181 69 A CA 1.590 53.554 52.037 -0.121 0.000 0.623 69 A CB -0.703 18.250 19.000 -0.078 0.000 0.818 69 A HN 0.263 nan 8.150 nan 0.000 0.443 70 H N -0.600 118.294 119.070 -0.295 0.000 2.387 70 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 70 H C 2.605 177.645 175.328 -0.481 0.000 1.090 70 H CA 1.446 57.308 56.048 -0.311 0.000 1.332 70 H CB -0.373 29.192 29.762 -0.329 0.000 1.386 70 H HN 0.512 nan 8.280 nan 0.000 0.516 71 S N -0.221 115.017 115.700 -0.771 0.000 2.353 71 S HA -0.210 4.260 4.470 -0.000 0.000 0.222 71 S C 2.063 176.404 174.600 -0.432 0.000 1.035 71 S CA 1.309 58.804 58.200 -1.176 0.000 1.025 71 S CB -0.013 62.660 63.200 -0.879 0.000 0.902 71 S HN 0.363 nan 8.310 nan 0.000 0.440 72 Q N 0.479 120.119 119.800 -0.266 0.000 2.119 72 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 72 Q C 2.603 178.532 176.000 -0.119 0.000 0.972 72 Q CA 1.944 57.660 55.803 -0.144 0.000 0.847 72 Q CB -1.380 27.287 28.738 -0.117 0.000 0.903 72 Q HN 0.909 nan 8.270 nan 0.000 0.433 73 T N -2.656 111.811 114.554 -0.144 0.000 2.821 73 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 73 T C 1.521 176.136 174.700 -0.141 0.000 1.046 73 T CA 1.520 63.529 62.100 -0.151 0.000 1.139 73 T CB -0.409 68.337 68.868 -0.204 0.000 0.871 73 T HN 0.315 nan 8.240 nan 0.000 0.454 74 H N 1.553 120.571 119.070 -0.086 0.000 2.456 74 H HA 0.095 4.651 4.556 -0.000 0.000 0.296 74 H C 2.507 177.836 175.328 0.003 0.000 1.079 74 H CA 1.735 57.788 56.048 0.007 0.000 1.322 74 H CB -0.107 29.692 29.762 0.060 0.000 1.388 74 H HN 0.558 nan 8.280 nan 0.000 0.538 75 R N 0.141 120.680 120.500 0.064 0.000 2.153 75 R HA -0.011 4.329 4.340 -0.000 0.000 0.218 75 R C 1.465 177.761 176.300 -0.007 0.000 1.072 75 R CA 0.953 57.077 56.100 0.041 0.000 0.990 75 R CB -0.338 29.974 30.300 0.020 0.000 0.889 75 R HN 0.100 nan 8.270 nan 0.000 0.452 76 V N 1.841 121.729 119.914 -0.043 0.000 2.379 76 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 76 V C 1.494 177.521 176.094 -0.111 0.000 1.044 76 V CA 1.978 64.233 62.300 -0.075 0.000 1.036 76 V CB -0.410 31.362 31.823 -0.085 0.000 0.664 76 V HN 0.332 nan 8.190 nan 0.000 0.453 77 D N 0.276 120.607 120.400 -0.115 0.000 2.133 77 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 77 D C 2.119 178.306 176.300 -0.187 0.000 0.997 77 D CA 1.333 55.230 54.000 -0.170 0.000 0.840 77 D CB -0.296 40.428 40.800 -0.125 0.000 0.947 77 D HN 0.327 nan 8.370 nan 0.000 0.452 78 L N 0.396 121.576 121.223 -0.071 0.000 2.042 78 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 78 L C 2.542 179.347 176.870 -0.108 0.000 1.076 78 L CA 1.492 56.306 54.840 -0.042 0.000 0.749 78 L CB -0.595 41.505 42.059 0.069 0.000 0.893 78 L HN 0.109 nan 8.230 nan 0.000 0.432 79 G N -1.145 107.590 108.800 -0.110 0.000 2.404 79 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.215 79 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.215 79 G C 1.537 176.304 174.900 -0.222 0.000 1.174 79 G CA 1.121 46.147 45.100 -0.123 0.000 0.780 79 G HN 0.284 nan 8.290 nan 0.000 0.537 80 T N 1.571 115.935 114.554 -0.316 0.000 2.665 80 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 80 T C 2.422 176.643 174.700 -0.797 0.000 1.035 80 T CA 1.202 62.971 62.100 -0.552 0.000 1.151 80 T CB -0.257 68.272 68.868 -0.566 0.000 0.862 80 T HN 0.137 nan 8.240 nan 0.000 0.438 81 L N 0.281 121.118 121.223 -0.644 0.000 2.093 81 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 81 L C 2.857 179.619 176.870 -0.181 0.000 1.085 81 L CA 1.105 55.618 54.840 -0.545 0.000 0.755 81 L CB -0.459 41.000 42.059 -1.000 0.000 0.904 81 L HN 0.136 nan 8.230 nan 0.000 0.435 82 R N 0.285 120.670 120.500 -0.192 0.000 2.105 82 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 82 R C 2.192 178.482 176.300 -0.016 0.000 1.135 82 R CA 1.603 57.660 56.100 -0.072 0.000 0.967 82 R CB -0.478 29.770 30.300 -0.086 0.000 0.861 82 R HN 0.407 nan 8.270 nan 0.000 0.442 83 G N -0.303 108.440 108.800 -0.096 0.000 2.404 83 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 83 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 83 G C 0.952 175.879 174.900 0.045 0.000 1.174 83 G CA 0.506 45.575 45.100 -0.052 0.000 0.780 83 G HN 0.294 nan 8.290 nan 0.000 0.537 84 Y N -0.165 120.062 120.300 -0.122 0.000 2.274 84 Y HA -0.022 4.528 4.550 -0.000 0.000 0.290 84 Y C 2.038 177.714 175.900 -0.373 0.000 1.145 84 Y CA 0.045 57.979 58.100 -0.276 0.000 1.203 84 Y CB -0.703 37.505 38.460 -0.419 0.000 0.984 84 Y HN 0.333 nan 8.280 nan 0.000 0.533 85 Y N -0.522 119.861 120.300 0.138 0.000 2.457 85 Y HA 0.128 4.678 4.550 -0.000 0.000 0.263 85 Y C 0.869 176.811 175.900 0.071 0.000 1.164 85 Y CA -0.343 57.825 58.100 0.113 0.000 1.274 85 Y CB -0.496 38.056 38.460 0.154 0.000 1.097 85 Y HN 0.081 nan 8.280 nan 0.000 0.523 86 N N 1.738 120.523 118.700 0.140 0.000 2.686 86 N HA -0.243 4.497 4.740 -0.000 0.000 0.261 86 N C -0.817 174.754 175.510 0.102 0.000 1.001 86 N CA 0.402 53.507 53.050 0.092 0.000 0.764 86 N CB -0.490 38.038 38.487 0.067 0.000 0.898 86 N HN 0.487 nan 8.380 nan 0.000 0.544 87 Q N -0.202 119.657 119.800 0.099 0.000 2.204 87 Q HA 0.486 4.826 4.340 -0.000 0.000 0.254 87 Q C -0.088 175.957 176.000 0.074 0.000 0.981 87 Q CA -0.843 55.014 55.803 0.090 0.000 0.897 87 Q CB 1.534 30.301 28.738 0.047 0.000 1.273 87 Q HN 0.330 nan 8.270 nan 0.000 0.464 88 S N 0.024 115.785 115.700 0.101 0.000 2.592 88 S HA -0.014 4.456 4.470 -0.000 0.000 0.271 88 S C 0.753 175.415 174.600 0.103 0.000 1.326 88 S CA -0.206 58.047 58.200 0.089 0.000 1.024 88 S CB 0.884 64.136 63.200 0.086 0.000 0.921 88 S HN 0.696 nan 8.310 nan 0.000 0.527 89 E N 2.738 122.982 120.200 0.073 0.000 2.347 89 E HA 0.108 4.458 4.350 -0.000 0.000 0.196 89 E C 1.651 178.298 176.600 0.078 0.000 1.008 89 E CA 1.235 57.677 56.400 0.069 0.000 0.852 89 E CB -0.321 29.405 29.700 0.044 0.000 0.783 89 E HN 0.663 nan 8.360 nan 0.000 0.505 90 A N -0.103 122.761 122.820 0.073 0.000 2.119 90 A HA 0.248 4.568 4.320 -0.000 0.000 0.216 90 A C 1.343 178.958 177.584 0.052 0.000 1.152 90 A CA 0.851 52.921 52.037 0.055 0.000 0.708 90 A CB -0.312 18.712 19.000 0.040 0.000 0.805 90 A HN 0.247 nan 8.150 nan 0.000 0.460 91 G N -0.943 107.908 108.800 0.085 0.000 2.417 91 G HA2 0.441 4.401 3.960 -0.000 0.000 0.334 91 G HA3 0.441 4.401 3.960 -0.000 0.000 0.334 91 G C -0.320 174.561 174.900 -0.031 0.000 1.150 91 G CA 0.051 45.149 45.100 -0.003 0.000 0.923 91 G HN 0.159 nan 8.290 nan 0.000 0.485 92 S N 0.085 115.691 115.700 -0.157 0.000 2.548 92 S HA 0.471 4.941 4.470 -0.000 0.000 0.277 92 S C -0.439 173.930 174.600 -0.384 0.000 1.315 92 S CA -0.344 57.777 58.200 -0.132 0.000 1.050 92 S CB 0.128 63.275 63.200 -0.088 0.000 0.918 92 S HN 0.593 nan 8.310 nan 0.000 0.497 93 H N 0.953 120.036 119.070 0.021 0.000 2.895 93 H HA 0.493 5.049 4.556 -0.000 0.000 0.373 93 H C -0.646 174.711 175.328 0.048 0.000 1.174 93 H CA -0.615 55.429 56.048 -0.007 0.000 1.144 93 H CB 2.055 31.871 29.762 0.089 0.000 1.793 93 H HN 0.507 nan 8.280 nan 0.000 0.551 94 T N 2.058 116.678 114.554 0.110 0.000 2.807 94 T HA 0.476 4.826 4.350 -0.000 0.000 0.279 94 T C -0.704 174.149 174.700 0.256 0.000 0.993 94 T CA -0.725 61.457 62.100 0.137 0.000 0.970 94 T CB 1.094 69.990 68.868 0.046 0.000 0.950 94 T HN 0.202 nan 8.240 nan 0.000 0.441 95 V N 3.630 123.728 119.914 0.307 0.000 2.555 95 V HA 0.522 4.642 4.120 -0.000 0.000 0.302 95 V C -0.355 175.916 176.094 0.295 0.000 1.038 95 V CA -0.842 61.684 62.300 0.377 0.000 0.887 95 V CB 1.795 33.888 31.823 0.449 0.000 0.991 95 V HN 0.826 nan 8.190 nan 0.000 0.434 96 Q N 3.068 123.037 119.800 0.281 0.000 2.375 96 Q HA 0.687 5.027 4.340 -0.000 0.000 0.271 96 Q C -0.822 175.291 176.000 0.187 0.000 1.074 96 Q CA -0.755 55.175 55.803 0.211 0.000 0.808 96 Q CB 3.264 32.103 28.738 0.168 0.000 1.327 96 Q HN 0.671 nan 8.270 nan 0.000 0.441 97 R N 2.411 123.008 120.500 0.161 0.000 2.621 97 R HA 0.586 4.926 4.340 -0.000 0.000 0.284 97 R C -1.674 174.787 176.300 0.268 0.000 0.998 97 R CA -0.578 55.527 56.100 0.008 0.000 0.895 97 R CB 1.624 31.817 30.300 -0.179 0.000 1.195 97 R HN 0.595 nan 8.270 nan 0.000 0.450 98 M N 5.219 124.948 119.600 0.216 0.000 2.393 98 M HA 0.378 4.858 4.480 -0.000 0.000 0.299 98 M C -2.065 174.423 176.300 0.313 0.000 1.103 98 M CA -0.656 54.752 55.300 0.180 0.000 0.910 98 M CB 1.796 34.516 32.600 0.200 0.000 1.659 98 M HN 0.726 nan 8.290 nan 0.000 0.445 99 Y N 1.476 121.940 120.300 0.272 0.000 2.625 99 Y HA 0.936 5.486 4.550 -0.000 0.000 0.338 99 Y C -0.493 175.625 175.900 0.364 0.000 1.123 99 Y CA -0.448 57.890 58.100 0.397 0.000 1.046 99 Y CB 1.068 39.846 38.460 0.530 0.000 1.299 99 Y HN 0.977 nan 8.280 nan 0.000 0.464 100 G N -0.638 108.591 108.800 0.714 0.000 2.333 100 G HA2 0.477 4.437 3.960 -0.000 0.000 0.288 100 G HA3 0.477 4.437 3.960 -0.000 0.000 0.288 100 G C -1.637 173.590 174.900 0.545 0.000 1.286 100 G CA -0.400 45.029 45.100 0.549 0.000 0.865 100 G HN 1.744 nan 8.290 nan 0.000 0.506 101 c N -1.014 117.827 118.600 0.403 0.000 3.086 101 c HA 0.879 5.449 4.570 -0.000 0.000 0.311 101 c C -1.492 172.735 174.090 0.230 0.000 1.260 101 c CA -1.203 55.337 56.329 0.351 0.000 1.426 101 c CB 1.652 44.366 42.510 0.340 0.000 1.826 101 c HN 0.759 nan 8.230 nan 0.000 0.474 102 D N 1.105 121.586 120.400 0.135 0.000 2.248 102 D HA 0.705 5.345 4.640 -0.000 0.000 0.246 102 D C -0.220 176.079 176.300 -0.002 0.000 1.027 102 D CA -0.056 53.986 54.000 0.070 0.000 0.853 102 D CB 2.167 43.008 40.800 0.069 0.000 1.243 102 D HN 1.007 nan 8.370 nan 0.000 0.462 103 V N -1.484 118.460 119.914 0.050 0.000 2.962 103 V HA 0.948 5.068 4.120 -0.000 0.000 0.313 103 V C 0.579 176.735 176.094 0.103 0.000 1.099 103 V CA -0.800 61.550 62.300 0.084 0.000 0.971 103 V CB 1.523 33.422 31.823 0.127 0.000 1.028 103 V HN 0.512 nan 8.190 nan 0.000 0.430 104 G N 0.548 109.422 108.800 0.122 0.000 2.485 104 G HA2 0.336 4.296 3.960 -0.000 0.000 0.260 104 G HA3 0.336 4.296 3.960 -0.000 0.000 0.260 104 G C 0.857 175.888 174.900 0.218 0.000 1.459 104 G CA 0.291 45.459 45.100 0.115 0.000 1.060 104 G HN 1.025 nan 8.290 nan 0.000 0.546 105 S N -0.195 115.598 115.700 0.155 0.000 2.423 105 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 105 S C 1.780 176.484 174.600 0.174 0.000 1.014 105 S CA 1.704 60.010 58.200 0.176 0.000 0.965 105 S CB -0.302 62.941 63.200 0.070 0.000 0.785 105 S HN 0.651 nan 8.310 nan 0.000 0.495 106 D N -1.399 119.081 120.400 0.134 0.000 2.340 106 D HA -0.049 4.591 4.640 -0.000 0.000 0.220 106 D C -0.122 176.291 176.300 0.188 0.000 1.039 106 D CA -0.046 53.986 54.000 0.053 0.000 0.866 106 D CB -0.577 40.250 40.800 0.046 0.000 0.913 106 D HN 0.379 nan 8.370 nan 0.000 0.523 107 W N 0.707 122.046 121.300 0.064 0.000 4.141 107 W HA -0.234 4.426 4.660 0.000 0.000 0.336 107 W C -0.323 176.236 176.519 0.067 0.000 1.258 107 W CA -0.521 56.865 57.345 0.068 0.000 0.747 107 W CB -2.671 26.804 29.460 0.025 0.000 2.338 107 W HN 0.093 nan 8.180 nan 0.000 1.410 108 R N -0.007 120.648 120.500 0.258 0.000 2.540 108 R HA 0.490 4.830 4.340 -0.000 0.000 0.287 108 R C 0.318 176.746 176.300 0.213 0.000 0.980 108 R CA -1.212 55.013 56.100 0.208 0.000 0.966 108 R CB 0.675 31.068 30.300 0.156 0.000 1.106 108 R HN -0.152 nan 8.270 nan 0.000 0.480 109 F N 2.542 122.533 119.950 0.069 0.000 2.623 109 F HA -0.154 4.373 4.527 -0.000 0.000 0.386 109 F C 0.355 176.185 175.800 0.050 0.000 1.068 109 F CA 0.625 58.657 58.000 0.055 0.000 1.265 109 F CB 0.453 39.472 39.000 0.033 0.000 1.026 109 F HN 0.397 nan 8.300 nan 0.000 0.568 110 L N 4.753 125.651 121.223 -0.541 0.000 2.663 110 L HA 0.431 4.771 4.340 -0.000 0.000 0.218 110 L C 0.032 176.406 176.870 -0.826 0.000 1.043 110 L CA 0.556 55.137 54.840 -0.432 0.000 0.876 110 L CB -0.084 41.856 42.059 -0.198 0.000 1.263 110 L HN 0.688 nan 8.230 nan 0.000 0.486 111 R N -2.056 117.704 120.500 -1.234 0.000 2.664 111 R HA 0.596 4.936 4.340 -0.000 0.000 0.266 111 R C -1.206 174.677 176.300 -0.695 0.000 1.046 111 R CA -0.231 55.330 56.100 -0.898 0.000 0.885 111 R CB 1.790 31.856 30.300 -0.389 0.000 1.254 111 R HN 0.086 nan 8.270 nan 0.000 0.465 112 G N 1.249 109.826 108.800 -0.372 0.000 2.620 112 G HA2 0.650 4.610 3.960 -0.000 0.000 0.301 112 G HA3 0.650 4.610 3.960 -0.000 0.000 0.301 112 G C -1.946 172.787 174.900 -0.278 0.000 1.347 112 G CA -0.272 44.858 45.100 0.051 0.000 0.971 112 G HN 0.324 nan 8.290 nan 0.000 0.488 113 Y N -0.389 120.087 120.300 0.293 0.000 2.477 113 Y HA 0.639 5.189 4.550 -0.000 0.000 0.347 113 Y C -0.342 175.821 175.900 0.439 0.000 0.981 113 Y CA -0.881 57.400 58.100 0.302 0.000 1.033 113 Y CB 3.012 41.622 38.460 0.250 0.000 1.245 113 Y HN 0.781 nan 8.280 nan 0.000 0.455 114 H N 2.359 121.713 119.070 0.474 0.000 3.287 114 H HA 0.410 4.966 4.556 -0.000 0.000 0.330 114 H C -1.611 174.076 175.328 0.597 0.000 1.064 114 H CA -0.524 55.835 56.048 0.519 0.000 1.544 114 H CB 0.852 30.868 29.762 0.423 0.000 1.918 114 H HN 0.695 nan 8.280 nan 0.000 0.477 115 Q N 3.444 123.390 119.800 0.243 0.000 2.462 115 Q HA 0.410 4.750 4.340 -0.000 0.000 0.285 115 Q C -1.762 174.441 176.000 0.340 0.000 1.035 115 Q CA -1.161 54.869 55.803 0.379 0.000 0.799 115 Q CB 2.437 31.406 28.738 0.384 0.000 1.452 115 Q HN 0.394 nan 8.270 nan 0.000 0.404 116 Y N -0.355 120.132 120.300 0.313 0.000 2.536 116 Y HA 0.819 5.369 4.550 -0.000 0.000 0.347 116 Y C -0.619 175.491 175.900 0.351 0.000 1.000 116 Y CA -0.564 57.739 58.100 0.338 0.000 1.051 116 Y CB 2.831 41.518 38.460 0.379 0.000 1.259 116 Y HN 0.912 nan 8.280 nan 0.000 0.468 117 A N 1.691 124.793 122.820 0.470 0.000 2.435 117 A HA 0.704 5.024 4.320 -0.000 0.000 0.304 117 A C -2.463 175.353 177.584 0.386 0.000 1.064 117 A CA -0.665 51.605 52.037 0.389 0.000 0.727 117 A CB 1.255 20.411 19.000 0.260 0.000 1.284 117 A HN 0.594 nan 8.150 nan 0.000 0.415 118 Y N 1.338 121.735 120.300 0.162 0.000 2.350 118 Y HA 0.407 4.956 4.550 -0.000 0.000 0.338 118 Y C -0.144 175.775 175.900 0.032 0.000 0.961 118 Y CA -1.193 56.929 58.100 0.037 0.000 1.100 118 Y CB 1.146 39.540 38.460 -0.110 0.000 1.179 118 Y HN 0.890 nan 8.280 nan 0.000 0.454 119 D N 4.629 124.831 120.400 -0.331 0.000 2.692 119 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 119 D C 1.161 177.387 176.300 -0.124 0.000 1.172 119 D CA 1.929 55.748 54.000 -0.302 0.000 0.636 119 D CB -1.021 39.481 40.800 -0.496 0.000 1.028 119 D HN 1.238 nan 8.370 nan 0.000 0.419 120 G N -0.200 108.585 108.800 -0.025 0.000 2.159 120 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.256 120 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.256 120 G C 0.195 175.122 174.900 0.045 0.000 0.977 120 G CA 0.916 46.024 45.100 0.014 0.000 0.652 120 G HN 0.732 nan 8.290 nan 0.000 0.531 121 K N 0.045 120.491 120.400 0.076 0.000 2.375 121 K HA 0.626 4.946 4.320 -0.000 0.000 0.249 121 K C -0.986 175.729 176.600 0.192 0.000 0.942 121 K CA -1.151 55.202 56.287 0.110 0.000 0.806 121 K CB 1.812 34.365 32.500 0.088 0.000 1.227 121 K HN -0.114 nan 8.250 nan 0.000 0.430 122 D N 1.806 122.318 120.400 0.186 0.000 2.658 122 D HA -0.122 4.518 4.640 -0.000 0.000 0.230 122 D C -0.272 176.201 176.300 0.289 0.000 1.118 122 D CA 0.605 54.745 54.000 0.232 0.000 0.848 122 D CB 0.172 41.078 40.800 0.176 0.000 1.160 122 D HN 0.613 nan 8.370 nan 0.000 0.497 123 Y N 2.855 123.282 120.300 0.212 0.000 2.624 123 Y HA 0.383 4.933 4.550 -0.000 0.000 0.260 123 Y C 0.272 176.251 175.900 0.131 0.000 1.090 123 Y CA 0.076 58.290 58.100 0.191 0.000 1.347 123 Y CB 0.603 39.204 38.460 0.236 0.000 1.349 123 Y HN 0.438 nan 8.280 nan 0.000 0.502 124 I N 0.696 121.379 120.570 0.188 0.000 2.752 124 I HA 0.666 4.836 4.170 -0.000 0.000 0.295 124 I C -1.854 174.510 176.117 0.413 0.000 1.219 124 I CA -1.012 60.350 61.300 0.103 0.000 1.030 124 I CB 2.045 39.915 38.000 -0.216 0.000 1.259 124 I HN 0.174 nan 8.210 nan 0.000 0.423 125 A N 6.320 129.426 122.820 0.477 0.000 2.422 125 A HA 0.648 4.968 4.320 -0.000 0.000 0.302 125 A C -1.616 176.347 177.584 0.632 0.000 1.041 125 A CA -0.539 51.828 52.037 0.550 0.000 0.708 125 A CB 1.599 20.815 19.000 0.359 0.000 1.257 125 A HN 0.662 nan 8.150 nan 0.000 0.414 126 L N 1.923 123.478 121.223 0.553 0.000 2.410 126 L HA 0.316 4.656 4.340 -0.000 0.000 0.273 126 L C 0.403 177.268 176.870 -0.008 0.000 1.152 126 L CA 0.583 55.400 54.840 -0.037 0.000 0.855 126 L CB 0.067 42.074 42.059 -0.088 0.000 1.129 126 L HN 0.698 nan 8.230 nan 0.000 0.463 127 K N 3.435 123.764 120.400 -0.117 0.000 2.102 127 K HA 0.081 4.401 4.320 -0.000 0.000 0.244 127 K C 0.803 177.356 176.600 -0.078 0.000 1.021 127 K CA -0.341 55.918 56.287 -0.047 0.000 0.913 127 K CB 0.706 33.182 32.500 -0.040 0.000 1.062 127 K HN 0.701 nan 8.250 nan 0.000 0.485 128 E N 1.335 121.503 120.200 -0.054 0.000 2.171 128 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 128 E C 1.122 177.699 176.600 -0.039 0.000 0.997 128 E CA 1.770 58.129 56.400 -0.068 0.000 0.810 128 E CB 0.087 29.758 29.700 -0.049 0.000 0.738 128 E HN 0.603 nan 8.360 nan 0.000 0.467 129 D N 0.459 120.835 120.400 -0.041 0.000 2.310 129 D HA -0.212 4.428 4.640 -0.000 0.000 0.212 129 D C 1.255 177.525 176.300 -0.050 0.000 0.965 129 D CA 0.708 54.689 54.000 -0.032 0.000 0.879 129 D CB -0.365 40.413 40.800 -0.036 0.000 0.921 129 D HN 0.433 nan 8.370 nan 0.000 0.510 130 L N -1.706 119.460 121.223 -0.095 0.000 4.429 130 L HA -0.287 4.053 4.340 -0.000 0.000 0.422 130 L C 1.430 178.197 176.870 -0.171 0.000 1.149 130 L CA 0.645 55.406 54.840 -0.131 0.000 0.972 130 L CB -1.562 40.469 42.059 -0.047 0.000 2.059 130 L HN 0.140 nan 8.230 nan 0.000 0.870 131 R N -0.746 119.649 120.500 -0.174 0.000 2.342 131 R HA 0.188 4.528 4.340 -0.000 0.000 0.204 131 R C 0.935 177.106 176.300 -0.216 0.000 0.882 131 R CA 0.836 56.852 56.100 -0.140 0.000 1.041 131 R CB 0.844 31.108 30.300 -0.060 0.000 1.188 131 R HN 0.491 nan 8.270 nan 0.000 0.598 132 S N -1.080 114.454 115.700 -0.277 0.000 2.715 132 S HA 0.549 5.019 4.470 -0.000 0.000 0.307 132 S C -1.197 173.149 174.600 -0.425 0.000 1.119 132 S CA -0.892 57.157 58.200 -0.251 0.000 0.937 132 S CB 1.383 64.550 63.200 -0.055 0.000 1.150 132 S HN 0.180 nan 8.310 nan 0.000 0.521 133 W N -0.026 121.335 121.300 0.102 0.000 2.736 133 W HA 0.555 5.215 4.660 0.000 0.000 0.335 133 W C -0.605 175.951 176.519 0.062 0.000 1.059 133 W CA -0.619 56.797 57.345 0.118 0.000 1.226 133 W CB 2.203 31.740 29.460 0.128 0.000 1.416 133 W HN 0.541 nan 8.180 nan 0.000 0.505 134 T N 2.776 117.526 114.554 0.327 0.000 2.770 134 T HA 0.623 4.973 4.350 -0.000 0.000 0.297 134 T C -0.377 174.390 174.700 0.111 0.000 0.997 134 T CA -0.372 61.833 62.100 0.175 0.000 0.949 134 T CB 0.499 69.458 68.868 0.152 0.000 0.941 134 T HN 0.462 nan 8.240 nan 0.000 0.457 135 A N 2.212 125.036 122.820 0.006 0.000 2.318 135 A HA 0.815 5.135 4.320 -0.000 0.000 0.317 135 A C 0.957 178.472 177.584 -0.116 0.000 1.159 135 A CA -0.631 51.318 52.037 -0.147 0.000 0.799 135 A CB 0.940 19.792 19.000 -0.247 0.000 1.194 135 A HN 0.872 nan 8.150 nan 0.000 0.479 136 A N 2.293 125.035 122.820 -0.129 0.000 1.862 136 A HA 0.282 4.602 4.320 -0.000 0.000 0.211 136 A C 0.690 178.233 177.584 -0.067 0.000 1.220 136 A CA 1.010 53.013 52.037 -0.057 0.000 0.616 136 A CB -0.389 18.610 19.000 -0.003 0.000 0.878 136 A HN 0.694 nan 8.150 nan 0.000 0.453 137 D N -1.698 118.646 120.400 -0.093 0.000 2.411 137 D HA 0.333 4.973 4.640 -0.000 0.000 0.251 137 D C 0.844 177.050 176.300 -0.157 0.000 1.201 137 D CA -0.279 53.684 54.000 -0.061 0.000 0.996 137 D CB 0.394 41.227 40.800 0.055 0.000 1.101 137 D HN 0.097 nan 8.370 nan 0.000 0.504 138 M N 0.749 120.261 119.600 -0.147 0.000 2.200 138 M HA 0.032 4.512 4.480 -0.000 0.000 0.265 138 M C 1.588 177.691 176.300 -0.329 0.000 1.066 138 M CA 1.286 56.467 55.300 -0.200 0.000 1.127 138 M CB -0.555 31.956 32.600 -0.148 0.000 1.379 138 M HN 0.472 nan 8.290 nan 0.000 0.420 139 A N -0.167 122.431 122.820 -0.369 0.000 1.858 139 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 139 A C 2.379 179.663 177.584 -0.500 0.000 1.190 139 A CA 2.186 53.901 52.037 -0.537 0.000 0.617 139 A CB -1.536 17.135 19.000 -0.550 0.000 0.827 139 A HN 0.591 nan 8.150 nan 0.000 0.443 140 A N -0.944 121.594 122.820 -0.471 0.000 1.948 140 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 140 A C 2.127 179.318 177.584 -0.656 0.000 1.177 140 A CA 1.932 53.482 52.037 -0.813 0.000 0.636 140 A CB -0.627 17.894 19.000 -0.798 0.000 0.815 140 A HN 0.681 nan 8.150 nan 0.000 0.449 141 Q N -1.248 118.227 119.800 -0.541 0.000 2.167 141 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 141 Q C 2.166 177.610 176.000 -0.926 0.000 0.970 141 Q CA 1.749 57.168 55.803 -0.639 0.000 0.855 141 Q CB -0.273 28.197 28.738 -0.446 0.000 0.911 141 Q HN 0.722 nan 8.270 nan 0.000 0.438 142 T N 0.187 114.326 114.554 -0.691 0.000 2.684 142 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 142 T C 1.867 176.247 174.700 -0.533 0.000 1.036 142 T CA 1.770 63.528 62.100 -0.570 0.000 1.148 142 T CB -0.413 68.048 68.868 -0.679 0.000 0.863 142 T HN 0.337 nan 8.240 nan 0.000 0.436 143 T N 1.625 115.819 114.554 -0.600 0.000 2.746 143 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 143 T C 1.942 176.032 174.700 -1.016 0.000 1.039 143 T CA 1.180 62.828 62.100 -0.753 0.000 1.142 143 T CB -0.167 68.254 68.868 -0.745 0.000 0.866 143 T HN 0.391 nan 8.240 nan 0.000 0.444 144 K N 0.141 120.024 120.400 -0.861 0.000 2.001 144 K HA -0.224 4.096 4.320 -0.000 0.000 0.214 144 K C 2.277 178.665 176.600 -0.354 0.000 1.050 144 K CA 1.665 57.560 56.287 -0.653 0.000 0.934 144 K CB -0.193 32.029 32.500 -0.463 0.000 0.718 144 K HN 0.389 nan 8.250 nan 0.000 0.443 145 H N 0.724 119.644 119.070 -0.250 0.000 2.353 145 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 145 H C 2.084 177.338 175.328 -0.123 0.000 1.103 145 H CA 1.391 57.349 56.048 -0.150 0.000 1.293 145 H CB -0.242 29.432 29.762 -0.147 0.000 1.372 145 H HN 0.240 nan 8.280 nan 0.000 0.501 146 K N -0.273 120.092 120.400 -0.059 0.000 2.020 146 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 146 K C 2.131 178.804 176.600 0.122 0.000 1.050 146 K CA 1.510 57.795 56.287 -0.003 0.000 0.929 146 K CB -0.136 32.340 32.500 -0.041 0.000 0.714 146 K HN 0.267 nan 8.250 nan 0.000 0.443 147 W N 1.427 122.591 121.300 -0.226 0.000 2.425 147 W HA -0.054 4.606 4.660 -0.000 0.000 0.277 147 W C 1.781 178.222 176.519 -0.130 0.000 1.231 147 W CA 0.520 57.714 57.345 -0.252 0.000 1.248 147 W CB -0.632 28.477 29.460 -0.586 0.000 1.117 147 W HN 0.251 nan 8.180 nan 0.000 0.568 148 E N 0.034 120.302 120.200 0.114 0.000 2.047 148 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 148 E C 2.398 178.900 176.600 -0.163 0.000 0.987 148 E CA 1.461 57.894 56.400 0.056 0.000 0.799 148 E CB -0.447 29.314 29.700 0.102 0.000 0.752 148 E HN 0.078 nan 8.360 nan 0.000 0.449 149 A N 1.427 124.198 122.820 -0.082 0.000 1.883 149 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 149 A C 2.318 179.827 177.584 -0.124 0.000 1.186 149 A CA 1.885 53.865 52.037 -0.095 0.000 0.624 149 A CB -0.672 18.320 19.000 -0.014 0.000 0.822 149 A HN 0.296 nan 8.150 nan 0.000 0.444 150 A N -2.525 120.263 122.820 -0.054 0.000 2.206 150 A HA 0.132 4.452 4.320 -0.000 0.000 0.211 150 A C 0.698 178.301 177.584 0.031 0.000 1.158 150 A CA 0.682 52.724 52.037 0.008 0.000 0.761 150 A CB -0.607 18.407 19.000 0.024 0.000 0.801 150 A HN 0.647 nan 8.150 nan 0.000 0.473 151 H N -1.883 117.236 119.070 0.081 0.000 2.756 151 H HA -0.133 4.423 4.556 -0.000 0.000 0.315 151 H C 1.117 176.473 175.328 0.046 0.000 1.210 151 H CA 0.606 56.700 56.048 0.077 0.000 1.150 151 H CB -1.951 27.834 29.762 0.038 0.000 1.463 151 H HN 0.300 nan 8.280 nan 0.000 0.427 152 V N -0.260 119.708 119.914 0.090 0.000 2.379 152 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 152 V C 2.591 178.740 176.094 0.091 0.000 1.044 152 V CA 1.983 64.271 62.300 -0.021 0.000 1.036 152 V CB -0.502 31.142 31.823 -0.297 0.000 0.664 152 V HN 0.682 nan 8.190 nan 0.000 0.453 153 A N 0.108 123.095 122.820 0.279 0.000 1.902 153 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 153 A C 2.109 179.698 177.584 0.009 0.000 1.181 153 A CA 1.974 54.068 52.037 0.096 0.000 0.623 153 A CB -0.482 18.485 19.000 -0.056 0.000 0.818 153 A HN 0.574 nan 8.150 nan 0.000 0.443 154 E N -0.533 119.702 120.200 0.059 0.000 2.085 154 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 154 E C 2.181 178.784 176.600 0.005 0.000 0.994 154 E CA 1.606 58.026 56.400 0.033 0.000 0.801 154 E CB -0.235 29.507 29.700 0.070 0.000 0.743 154 E HN 0.797 nan 8.360 nan 0.000 0.453 155 Q N 0.158 119.959 119.800 0.001 0.000 2.170 155 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 155 Q C 2.015 177.989 176.000 -0.044 0.000 0.976 155 Q CA 0.962 56.746 55.803 -0.032 0.000 0.858 155 Q CB 0.031 28.733 28.738 -0.060 0.000 0.907 155 Q HN 0.314 nan 8.270 nan 0.000 0.433 156 L N -0.181 121.002 121.223 -0.066 0.000 2.109 156 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 156 L C 2.728 179.619 176.870 0.036 0.000 1.086 156 L CA 0.872 55.681 54.840 -0.053 0.000 0.760 156 L CB -0.416 41.567 42.059 -0.127 0.000 0.910 156 L HN 0.218 nan 8.230 nan 0.000 0.437 157 R N 0.482 120.978 120.500 -0.007 0.000 2.094 157 R HA -0.255 4.085 4.340 -0.000 0.000 0.239 157 R C 2.308 178.582 176.300 -0.043 0.000 1.137 157 R CA 1.873 57.954 56.100 -0.031 0.000 0.943 157 R CB -0.343 29.926 30.300 -0.052 0.000 0.850 157 R HN 0.361 nan 8.270 nan 0.000 0.433 158 A N -0.102 122.708 122.820 -0.016 0.000 1.908 158 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 158 A C 2.041 179.642 177.584 0.028 0.000 1.181 158 A CA 1.622 53.653 52.037 -0.010 0.000 0.627 158 A CB -0.881 18.125 19.000 0.010 0.000 0.818 158 A HN 0.679 nan 8.150 nan 0.000 0.445 159 Y N 0.181 120.462 120.300 -0.031 0.000 2.220 159 Y HA -0.029 4.521 4.550 0.000 0.000 0.291 159 Y C 1.880 177.814 175.900 0.056 0.000 1.129 159 Y CA 1.747 59.854 58.100 0.012 0.000 1.161 159 Y CB -0.187 38.261 38.460 -0.022 0.000 0.997 159 Y HN 0.191 nan 8.280 nan 0.000 0.522 160 L N -0.107 121.133 121.223 0.029 0.000 2.131 160 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 160 L C 1.900 178.742 176.870 -0.046 0.000 1.087 160 L CA 1.428 56.301 54.840 0.054 0.000 0.767 160 L CB -0.358 41.857 42.059 0.260 0.000 0.917 160 L HN 0.219 nan 8.230 nan 0.000 0.441 161 E N -0.380 119.630 120.200 -0.317 0.000 2.447 161 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 161 E C 1.553 177.985 176.600 -0.280 0.000 1.028 161 E CA 0.438 56.450 56.400 -0.647 0.000 0.876 161 E CB 0.317 29.517 29.700 -0.834 0.000 0.885 161 E HN 0.499 nan 8.360 nan 0.000 0.500 162 G N 0.724 109.422 108.800 -0.170 0.000 2.583 162 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.214 162 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.214 162 G C 1.314 176.177 174.900 -0.061 0.000 2.072 162 G CA 0.346 45.392 45.100 -0.091 0.000 0.745 162 G HN 0.013 nan 8.290 nan 0.000 0.762 163 T N 0.577 115.102 114.554 -0.047 0.000 2.649 163 T HA -0.303 4.047 4.350 -0.000 0.000 0.268 163 T C 2.285 176.990 174.700 0.008 0.000 1.036 163 T CA 1.758 63.887 62.100 0.048 0.000 1.157 163 T CB -0.804 68.093 68.868 0.049 0.000 0.861 163 T HN 0.388 nan 8.240 nan 0.000 0.445 164 c N 0.936 119.331 118.600 -0.342 0.000 2.413 164 c HA -0.052 4.518 4.570 -0.000 0.000 0.276 164 c C 2.805 176.915 174.090 0.032 0.000 1.236 164 c CA 0.692 56.897 56.329 -0.208 0.000 1.735 164 c CB -1.271 41.069 42.510 -0.283 0.000 2.031 164 c HN 0.416 nan 8.230 nan 0.000 0.474 165 V N 0.692 120.624 119.914 0.029 0.000 2.358 165 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 165 V C 2.383 178.470 176.094 -0.011 0.000 1.047 165 V CA 2.337 64.671 62.300 0.056 0.000 1.035 165 V CB -0.747 31.140 31.823 0.106 0.000 0.658 165 V HN 0.605 nan 8.190 nan 0.000 0.452 166 E N -1.001 119.188 120.200 -0.017 0.000 2.038 166 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 166 E C 2.016 178.461 176.600 -0.258 0.000 1.000 166 E CA 2.087 58.419 56.400 -0.112 0.000 0.803 166 E CB -0.244 29.404 29.700 -0.086 0.000 0.750 166 E HN 0.711 nan 8.360 nan 0.000 0.448 167 W N 0.521 121.679 121.300 -0.238 0.000 2.467 167 W HA -0.032 4.628 4.660 0.000 0.000 0.275 167 W C 2.059 178.136 176.519 -0.736 0.000 1.239 167 W CA 0.013 57.066 57.345 -0.487 0.000 1.266 167 W CB -0.392 28.855 29.460 -0.355 0.000 1.112 167 W HN 0.120 nan 8.180 nan 0.000 0.576 168 L N 2.000 123.108 121.223 -0.192 0.000 1.970 168 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 168 L C 2.555 179.190 176.870 -0.392 0.000 1.071 168 L CA 2.114 56.843 54.840 -0.186 0.000 0.751 168 L CB -1.132 40.878 42.059 -0.082 0.000 0.889 168 L HN 0.058 nan 8.230 nan 0.000 0.432 169 R N -0.507 119.740 120.500 -0.421 0.000 2.189 169 R HA -0.178 4.162 4.340 -0.000 0.000 0.223 169 R C 2.283 178.323 176.300 -0.433 0.000 1.092 169 R CA 1.340 57.081 56.100 -0.598 0.000 0.989 169 R CB -0.897 29.244 30.300 -0.265 0.000 0.876 169 R HN 0.456 nan 8.270 nan 0.000 0.457 170 R N 0.567 120.825 120.500 -0.403 0.000 2.075 170 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 170 R C 1.515 177.657 176.300 -0.264 0.000 1.126 170 R CA 1.363 57.248 56.100 -0.359 0.000 0.963 170 R CB -0.230 29.746 30.300 -0.541 0.000 0.858 170 R HN 0.175 nan 8.270 nan 0.000 0.435 171 Y N 1.145 121.268 120.300 -0.295 0.000 2.181 171 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 171 Y C 2.248 177.720 175.900 -0.714 0.000 1.146 171 Y CA 0.779 58.608 58.100 -0.452 0.000 1.164 171 Y CB -0.735 37.466 38.460 -0.431 0.000 0.982 171 Y HN 0.041 nan 8.280 nan 0.000 0.515 172 L N -0.430 120.486 121.223 -0.513 0.000 2.012 172 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 172 L C 2.459 179.119 176.870 -0.350 0.000 1.073 172 L CA 1.949 56.429 54.840 -0.600 0.000 0.748 172 L CB -0.403 41.042 42.059 -1.024 0.000 0.891 172 L HN 0.126 nan 8.230 nan 0.000 0.431 173 E N 0.217 120.297 120.200 -0.200 0.000 2.112 173 E HA -0.129 4.220 4.350 -0.000 0.000 0.190 173 E C 1.833 178.375 176.600 -0.096 0.000 0.979 173 E CA 1.078 57.458 56.400 -0.034 0.000 0.814 173 E CB -0.035 29.699 29.700 0.056 0.000 0.762 173 E HN 0.395 nan 8.360 nan 0.000 0.460 174 N N -0.841 117.779 118.700 -0.133 0.000 2.166 174 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 174 N C 1.000 176.441 175.510 -0.116 0.000 1.019 174 N CA 0.973 53.986 53.050 -0.061 0.000 0.856 174 N CB -0.015 38.504 38.487 0.052 0.000 0.993 174 N HN 0.142 nan 8.380 nan 0.000 0.426 175 G N 0.614 109.160 108.800 -0.424 0.000 3.820 175 G HA2 0.046 4.006 3.960 -0.000 0.000 0.293 175 G HA3 0.046 4.006 3.960 -0.000 0.000 0.293 175 G C 0.897 175.571 174.900 -0.376 0.000 1.152 175 G CA -0.389 44.367 45.100 -0.574 0.000 0.921 175 G HN 0.105 nan 8.290 nan 0.000 0.544 176 K N 0.725 121.003 120.400 -0.203 0.000 2.077 176 K HA -0.230 4.090 4.320 -0.000 0.000 0.213 176 K C 2.003 178.570 176.600 -0.055 0.000 1.051 176 K CA 1.989 58.218 56.287 -0.096 0.000 0.929 176 K CB 0.030 32.514 32.500 -0.027 0.000 0.715 176 K HN 0.430 nan 8.250 nan 0.000 0.451 177 E N -0.820 119.356 120.200 -0.040 0.000 2.268 177 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 177 E C 1.724 178.302 176.600 -0.036 0.000 0.995 177 E CA 1.396 57.787 56.400 -0.015 0.000 0.836 177 E CB 0.128 29.829 29.700 0.001 0.000 0.763 177 E HN 0.342 nan 8.360 nan 0.000 0.491 178 T N 0.757 115.266 114.554 -0.076 0.000 2.815 178 T HA 0.039 4.389 4.350 -0.000 0.000 0.244 178 T C 1.847 176.445 174.700 -0.170 0.000 1.040 178 T CA 0.503 62.531 62.100 -0.121 0.000 1.176 178 T CB -0.178 68.666 68.868 -0.040 0.000 0.880 178 T HN 0.034 nan 8.240 nan 0.000 0.414 179 L N 0.818 121.950 121.223 -0.152 0.000 2.291 179 L HA 0.044 4.384 4.340 -0.000 0.000 0.214 179 L C 2.063 179.019 176.870 0.142 0.000 1.120 179 L CA 1.135 55.956 54.840 -0.031 0.000 0.799 179 L CB -0.387 41.519 42.059 -0.255 0.000 0.925 179 L HN 0.275 nan 8.230 nan 0.000 0.446 180 Q N 0.382 120.233 119.800 0.084 0.000 2.189 180 Q HA 0.121 4.461 4.340 -0.000 0.000 0.221 180 Q C 0.111 176.217 176.000 0.176 0.000 0.848 180 Q CA -0.256 55.655 55.803 0.179 0.000 1.007 180 Q CB 0.503 29.325 28.738 0.140 0.000 1.116 180 Q HN 0.439 nan 8.270 nan 0.000 0.481 181 R N -0.223 120.379 120.500 0.171 0.000 2.549 181 R HA 0.480 4.820 4.340 -0.000 0.000 0.267 181 R C -0.464 176.016 176.300 0.300 0.000 1.045 181 R CA -0.238 55.965 56.100 0.172 0.000 1.115 181 R CB 1.170 31.527 30.300 0.095 0.000 1.121 181 R HN -0.205 nan 8.270 nan 0.000 0.543 182 T N 0.947 115.655 114.554 0.257 0.000 2.906 182 T HA 0.203 4.553 4.350 -0.000 0.000 0.302 182 T C -1.512 173.365 174.700 0.295 0.000 1.002 182 T CA -0.837 61.442 62.100 0.299 0.000 0.988 182 T CB 0.737 69.718 68.868 0.189 0.000 0.972 182 T HN 0.598 nan 8.240 nan 0.000 0.447 183 D N 4.033 124.664 120.400 0.386 0.000 2.373 183 D HA 0.480 5.120 4.640 -0.000 0.000 0.227 183 D C 0.316 176.801 176.300 0.309 0.000 1.091 183 D CA -0.193 53.987 54.000 0.300 0.000 0.840 183 D CB 1.658 42.626 40.800 0.281 0.000 1.060 183 D HN 0.760 nan 8.370 nan 0.000 0.502 184 A N 4.408 127.363 122.820 0.225 0.000 2.462 184 A HA 0.358 4.678 4.320 -0.000 0.000 0.243 184 A C -2.029 175.606 177.584 0.084 0.000 1.076 184 A CA -0.921 51.213 52.037 0.162 0.000 0.773 184 A CB -0.114 18.964 19.000 0.130 0.000 1.010 184 A HN 0.330 nan 8.150 nan 0.000 0.493 185 P HA 0.129 nan 4.420 nan 0.000 0.268 185 P C -0.894 176.462 177.300 0.095 0.000 1.204 185 P CA 0.095 63.233 63.100 0.062 0.000 0.768 185 P CB 0.483 32.098 31.700 -0.140 0.000 0.842 186 K N 1.859 122.351 120.400 0.153 0.000 2.276 186 K HA 0.341 4.661 4.320 -0.000 0.000 0.285 186 K C 0.661 177.370 176.600 0.182 0.000 1.062 186 K CA -0.316 56.053 56.287 0.137 0.000 0.918 186 K CB 0.581 33.156 32.500 0.124 0.000 1.055 186 K HN 0.503 nan 8.250 nan 0.000 0.477 187 T N 0.247 114.895 114.554 0.157 0.000 2.940 187 T HA 0.508 4.858 4.350 -0.000 0.000 0.288 187 T C -0.417 174.444 174.700 0.268 0.000 1.033 187 T CA -0.848 61.364 62.100 0.187 0.000 1.033 187 T CB 1.422 70.343 68.868 0.089 0.000 1.079 187 T HN 0.810 nan 8.240 nan 0.000 0.496 188 H N 0.108 119.294 119.070 0.194 0.000 2.950 188 H HA 0.510 5.066 4.556 -0.000 0.000 0.307 188 H C -2.042 173.485 175.328 0.331 0.000 1.403 188 H CA -1.168 54.995 56.048 0.193 0.000 1.145 188 H CB 1.157 30.992 29.762 0.122 0.000 1.844 188 H HN 0.684 nan 8.280 nan 0.000 0.515 189 M N 1.036 120.848 119.600 0.353 0.000 2.664 189 M HA 0.473 4.953 4.480 -0.000 0.000 0.314 189 M C -0.861 175.773 176.300 0.556 0.000 1.200 189 M CA -0.468 55.090 55.300 0.431 0.000 0.916 189 M CB 2.565 35.531 32.600 0.609 0.000 1.717 189 M HN 0.705 nan 8.290 nan 0.000 0.470 190 T N 0.384 115.189 114.554 0.418 0.000 2.893 190 T HA 0.404 4.754 4.350 -0.000 0.000 0.291 190 T C -1.417 173.306 174.700 0.038 0.000 1.028 190 T CA -0.583 61.713 62.100 0.325 0.000 0.995 190 T CB 1.275 70.330 68.868 0.312 0.000 1.051 190 T HN 0.511 nan 8.240 nan 0.000 0.470 191 H N 2.204 121.140 119.070 -0.223 0.000 2.589 191 H HA 0.336 4.892 4.556 -0.000 0.000 0.335 191 H C -1.454 173.765 175.328 -0.183 0.000 1.019 191 H CA -0.326 55.421 56.048 -0.502 0.000 1.213 191 H CB 0.895 29.952 29.762 -1.176 0.000 1.472 191 H HN 0.704 nan 8.280 nan 0.000 0.508 192 H N 3.754 122.635 119.070 -0.315 0.000 2.924 192 H HA 0.399 4.955 4.556 -0.000 0.000 0.333 192 H C -1.118 174.074 175.328 -0.225 0.000 0.979 192 H CA -0.536 55.415 56.048 -0.161 0.000 1.326 192 H CB 1.284 30.971 29.762 -0.124 0.000 1.600 192 H HN 0.797 nan 8.280 nan 0.000 0.520 193 A N 4.321 126.798 122.820 -0.572 0.000 2.548 193 A HA 0.134 4.454 4.320 -0.000 0.000 0.247 193 A C 0.706 177.924 177.584 -0.609 0.000 1.067 193 A CA 0.058 51.804 52.037 -0.485 0.000 0.757 193 A CB 0.225 19.045 19.000 -0.301 0.000 0.996 193 A HN 0.571 nan 8.150 nan 0.000 0.504 194 V N 2.354 122.048 119.914 -0.365 0.000 3.085 194 V HA 0.102 4.222 4.120 -0.000 0.000 0.245 194 V C 1.119 177.113 176.094 -0.167 0.000 1.114 194 V CA 1.669 63.823 62.300 -0.244 0.000 1.108 194 V CB -0.530 31.163 31.823 -0.217 0.000 0.798 194 V HN 1.144 nan 8.190 nan 0.000 0.471 195 S N -0.750 114.852 115.700 -0.163 0.000 2.727 195 S HA 0.224 4.694 4.470 -0.000 0.000 0.278 195 S C 0.273 174.855 174.600 -0.031 0.000 1.186 195 S CA 0.054 58.219 58.200 -0.059 0.000 0.836 195 S CB 1.210 64.405 63.200 -0.009 0.000 1.186 195 S HN 0.201 nan 8.310 nan 0.000 0.499 196 D N 0.713 121.151 120.400 0.063 0.000 2.218 196 D HA -0.183 4.457 4.640 -0.000 0.000 0.204 196 D C 1.141 177.515 176.300 0.124 0.000 0.976 196 D CA 2.081 56.124 54.000 0.073 0.000 0.853 196 D CB -0.681 40.158 40.800 0.066 0.000 0.939 196 D HN 0.857 nan 8.370 nan 0.000 0.481 197 H N -1.608 117.432 119.070 -0.050 0.000 2.916 197 H HA 0.516 5.072 4.556 -0.000 0.000 0.262 197 H C -0.455 174.833 175.328 -0.066 0.000 1.178 197 H CA -0.511 55.509 56.048 -0.046 0.000 1.090 197 H CB 0.102 29.844 29.762 -0.034 0.000 1.657 197 H HN 0.091 nan 8.280 nan 0.000 0.601 198 E N 0.333 120.312 120.200 -0.368 0.000 2.392 198 E HA 0.739 5.089 4.350 -0.000 0.000 0.279 198 E C -1.530 174.874 176.600 -0.327 0.000 0.964 198 E CA -0.997 55.169 56.400 -0.390 0.000 0.777 198 E CB 2.903 32.296 29.700 -0.511 0.000 1.249 198 E HN 0.371 nan 8.360 nan 0.000 0.449 199 A N 0.968 123.560 122.820 -0.379 0.000 2.594 199 A HA 0.643 4.963 4.320 -0.000 0.000 0.295 199 A C -0.997 176.263 177.584 -0.539 0.000 1.071 199 A CA -0.700 51.048 52.037 -0.482 0.000 0.685 199 A CB 1.807 20.411 19.000 -0.660 0.000 1.285 199 A HN 0.387 nan 8.150 nan 0.000 0.405 200 T N 1.874 116.133 114.554 -0.491 0.000 2.845 200 T HA 0.554 4.904 4.350 -0.000 0.000 0.288 200 T C -0.294 174.066 174.700 -0.566 0.000 0.980 200 T CA -0.080 61.745 62.100 -0.457 0.000 1.071 200 T CB 0.493 69.182 68.868 -0.298 0.000 0.941 200 T HN 0.428 nan 8.240 nan 0.000 0.487 201 L N 3.369 124.234 121.223 -0.597 0.000 2.298 201 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 201 L C 0.303 177.016 176.870 -0.262 0.000 1.013 201 L CA -0.655 53.888 54.840 -0.495 0.000 0.824 201 L CB 1.295 42.936 42.059 -0.697 0.000 1.221 201 L HN 0.456 nan 8.230 nan 0.000 0.418 202 R N 3.070 123.544 120.500 -0.043 0.000 2.387 202 R HA 0.426 4.766 4.340 -0.000 0.000 0.314 202 R C -1.216 175.188 176.300 0.175 0.000 0.958 202 R CA -0.420 55.678 56.100 -0.003 0.000 0.846 202 R CB 1.643 31.726 30.300 -0.361 0.000 1.147 202 R HN 0.642 nan 8.270 nan 0.000 0.447 203 c N 6.388 125.131 118.600 0.239 0.000 2.273 203 c HA 0.551 5.121 4.570 -0.000 0.000 0.328 203 c C -1.046 173.013 174.090 -0.052 0.000 1.275 203 c CA -0.633 55.740 56.329 0.072 0.000 1.704 203 c CB -0.449 41.936 42.510 -0.208 0.000 2.326 203 c HN 0.898 nan 8.230 nan 0.000 0.517 204 W N 4.274 125.527 121.300 -0.078 0.000 2.520 204 W HA 0.625 5.285 4.660 -0.000 0.000 0.323 204 W C -0.064 176.486 176.519 0.052 0.000 1.062 204 W CA -0.380 56.955 57.345 -0.016 0.000 1.215 204 W CB 1.586 30.893 29.460 -0.254 0.000 1.340 204 W HN 0.915 nan 8.180 nan 0.000 0.516 205 A N 4.695 127.767 122.820 0.421 0.000 2.335 205 A HA 0.871 5.191 4.320 -0.000 0.000 0.304 205 A C -1.372 176.572 177.584 0.601 0.000 1.118 205 A CA -0.546 51.699 52.037 0.346 0.000 0.757 205 A CB 0.605 19.645 19.000 0.067 0.000 1.188 205 A HN 0.688 nan 8.150 nan 0.000 0.460 206 L N 0.987 122.509 121.223 0.499 0.000 2.333 206 L HA 0.554 4.894 4.340 -0.000 0.000 0.263 206 L C 0.677 177.727 176.870 0.300 0.000 1.014 206 L CA -0.921 54.151 54.840 0.387 0.000 0.820 206 L CB 2.063 44.284 42.059 0.269 0.000 1.352 206 L HN 0.836 nan 8.230 nan 0.000 0.421 207 S N 0.737 116.507 115.700 0.116 0.000 3.581 207 S HA -0.215 4.255 4.470 -0.000 0.000 0.354 207 S C -0.337 174.347 174.600 0.141 0.000 1.059 207 S CA 0.920 59.160 58.200 0.067 0.000 1.060 207 S CB -1.805 61.444 63.200 0.082 0.000 0.908 207 S HN 0.529 nan 8.310 nan 0.000 0.475 208 F N -0.831 119.182 119.950 0.106 0.000 2.432 208 F HA 0.855 5.381 4.527 -0.000 0.000 0.329 208 F C -0.425 175.574 175.800 0.331 0.000 1.076 208 F CA -1.521 56.518 58.000 0.065 0.000 1.018 208 F CB 0.744 39.563 39.000 -0.303 0.000 1.201 208 F HN 0.071 nan 8.300 nan 0.000 0.489 209 Y N 3.489 124.071 120.300 0.471 0.000 2.479 209 Y HA 0.512 5.062 4.550 -0.000 0.000 0.338 209 Y C -2.836 173.372 175.900 0.513 0.000 1.055 209 Y CA -2.522 55.866 58.100 0.480 0.000 1.023 209 Y CB 2.471 41.114 38.460 0.306 0.000 1.287 209 Y HN 0.537 nan 8.280 nan 0.000 0.447 210 P HA 0.142 nan 4.420 nan 0.000 0.277 210 P C -0.144 177.117 177.300 -0.066 0.000 1.276 210 P CA 0.341 63.020 63.100 -0.702 0.000 0.788 210 P CB 0.990 32.330 31.700 -0.600 0.000 1.114 211 A N -0.741 121.854 122.820 -0.376 0.000 2.121 211 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 211 A C 1.185 178.753 177.584 -0.027 0.000 1.154 211 A CA 0.812 52.566 52.037 -0.472 0.000 0.679 211 A CB -1.029 17.228 19.000 -1.238 0.000 0.795 211 A HN 0.649 nan 8.150 nan 0.000 0.458 212 E N -0.279 119.881 120.200 -0.065 0.000 2.366 212 E HA 0.468 4.818 4.350 -0.000 0.000 0.266 212 E C -0.873 175.741 176.600 0.022 0.000 1.015 212 E CA 0.010 56.373 56.400 -0.061 0.000 0.906 212 E CB 0.273 29.892 29.700 -0.136 0.000 0.979 212 E HN 0.452 nan 8.360 nan 0.000 0.443 213 I N 2.451 123.005 120.570 -0.026 0.000 2.882 213 I HA 0.218 4.388 4.170 -0.000 0.000 0.298 213 I C -1.489 174.574 176.117 -0.091 0.000 1.462 213 I CA -0.304 60.946 61.300 -0.083 0.000 1.000 213 I CB 2.503 40.285 38.000 -0.363 0.000 1.340 213 I HN 0.384 nan 8.210 nan 0.000 0.462 214 T N 6.699 121.198 114.554 -0.091 0.000 2.809 214 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 214 T C -1.244 173.408 174.700 -0.079 0.000 0.992 214 T CA -0.280 61.777 62.100 -0.071 0.000 0.957 214 T CB 1.296 70.133 68.868 -0.052 0.000 0.942 214 T HN 0.336 nan 8.240 nan 0.000 0.439 215 L N 4.769 125.948 121.223 -0.073 0.000 2.372 215 L HA 0.701 5.041 4.340 -0.000 0.000 0.273 215 L C -0.123 176.717 176.870 -0.050 0.000 0.989 215 L CA -0.025 54.765 54.840 -0.084 0.000 0.841 215 L CB 1.292 43.296 42.059 -0.092 0.000 1.225 215 L HN 0.836 nan 8.230 nan 0.000 0.414 216 T N -0.214 114.311 114.554 -0.048 0.000 2.906 216 T HA 0.635 4.985 4.350 -0.000 0.000 0.295 216 T C -0.912 173.805 174.700 0.029 0.000 1.075 216 T CA -0.667 61.450 62.100 0.028 0.000 1.005 216 T CB 1.098 69.990 68.868 0.040 0.000 1.136 216 T HN 0.436 nan 8.240 nan 0.000 0.498 217 W N 0.534 121.916 121.300 0.137 0.000 2.578 217 W HA 0.654 5.314 4.660 0.000 0.000 0.346 217 W C 0.196 176.826 176.519 0.185 0.000 1.075 217 W CA -0.542 56.920 57.345 0.195 0.000 1.233 217 W CB 1.881 31.452 29.460 0.185 0.000 1.358 217 W HN 0.679 nan 8.180 nan 0.000 0.574 218 Q N 1.648 121.767 119.800 0.532 0.000 2.423 218 Q HA 0.525 4.865 4.340 -0.000 0.000 0.278 218 Q C -1.007 175.091 176.000 0.163 0.000 1.097 218 Q CA -1.334 54.636 55.803 0.278 0.000 0.809 218 Q CB 3.075 31.941 28.738 0.214 0.000 1.391 218 Q HN 0.373 nan 8.270 nan 0.000 0.428 219 R N 1.454 121.905 120.500 -0.081 0.000 2.451 219 R HA 0.194 4.534 4.340 -0.000 0.000 0.307 219 R C -1.156 175.028 176.300 -0.193 0.000 0.965 219 R CA -0.171 55.675 56.100 -0.424 0.000 0.865 219 R CB 0.672 30.588 30.300 -0.641 0.000 1.174 219 R HN 0.669 nan 8.270 nan 0.000 0.455 220 D N 3.425 123.743 120.400 -0.138 0.000 2.837 220 D HA -0.181 4.459 4.640 -0.000 0.000 0.230 220 D C 0.718 177.010 176.300 -0.014 0.000 1.152 220 D CA 2.001 55.969 54.000 -0.054 0.000 0.736 220 D CB -1.082 39.681 40.800 -0.062 0.000 1.084 220 D HN 1.071 nan 8.370 nan 0.000 0.429 221 G N -1.362 107.449 108.800 0.019 0.000 2.148 221 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 221 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 221 G C 0.082 174.976 174.900 -0.010 0.000 0.981 221 G CA 0.657 45.772 45.100 0.026 0.000 0.670 221 G HN 0.426 nan 8.290 nan 0.000 0.528 222 E N 0.212 120.404 120.200 -0.014 0.000 2.249 222 E HA 0.453 4.803 4.350 -0.000 0.000 0.263 222 E C -0.248 176.352 176.600 0.001 0.000 0.950 222 E CA -0.975 55.415 56.400 -0.017 0.000 0.827 222 E CB 0.855 30.541 29.700 -0.023 0.000 1.220 222 E HN 0.173 nan 8.360 nan 0.000 0.411 223 D N 0.785 121.186 120.400 0.001 0.000 2.488 223 D HA -0.069 4.571 4.640 -0.000 0.000 0.238 223 D C -0.078 176.248 176.300 0.043 0.000 1.138 223 D CA 0.641 54.653 54.000 0.019 0.000 0.873 223 D CB 0.548 41.353 40.800 0.008 0.000 1.183 223 D HN 0.063 nan 8.370 nan 0.000 0.458 224 Q N 2.374 122.222 119.800 0.080 0.000 2.084 224 Q HA 0.085 4.425 4.340 -0.000 0.000 0.230 224 Q C 1.047 177.103 176.000 0.093 0.000 0.806 224 Q CA -0.066 55.798 55.803 0.103 0.000 1.083 224 Q CB 0.620 29.468 28.738 0.184 0.000 1.208 224 Q HN 0.515 nan 8.270 nan 0.000 0.462 225 T N 1.008 115.601 114.554 0.065 0.000 2.720 225 T HA -0.173 4.176 4.350 -0.000 0.000 0.268 225 T C 1.628 176.353 174.700 0.041 0.000 1.037 225 T CA 1.463 63.594 62.100 0.053 0.000 1.144 225 T CB 0.186 69.072 68.868 0.030 0.000 0.864 225 T HN 0.360 nan 8.240 nan 0.000 0.444 226 Q N 0.336 120.154 119.800 0.031 0.000 2.297 226 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 226 Q C 0.938 176.951 176.000 0.022 0.000 0.962 226 Q CA 1.087 56.902 55.803 0.021 0.000 0.879 226 Q CB -0.031 28.716 28.738 0.015 0.000 0.947 226 Q HN 0.617 nan 8.270 nan 0.000 0.462 227 D N -0.620 119.800 120.400 0.033 0.000 2.363 227 D HA 0.039 4.679 4.640 -0.000 0.000 0.214 227 D C -0.392 175.920 176.300 0.020 0.000 1.093 227 D CA 0.231 54.245 54.000 0.023 0.000 0.837 227 D CB 0.689 41.511 40.800 0.037 0.000 0.948 227 D HN -0.105 nan 8.370 nan 0.000 0.507 228 T N 0.527 115.111 114.554 0.050 0.000 2.824 228 T HA 0.222 4.572 4.350 -0.000 0.000 0.280 228 T C -0.393 174.346 174.700 0.064 0.000 0.995 228 T CA -0.675 61.471 62.100 0.077 0.000 1.009 228 T CB 2.142 71.114 68.868 0.174 0.000 0.955 228 T HN -0.035 nan 8.240 nan 0.000 0.452 229 E N 2.555 122.806 120.200 0.086 0.000 2.167 229 E HA 0.424 4.774 4.350 -0.000 0.000 0.284 229 E C -1.366 175.267 176.600 0.055 0.000 1.016 229 E CA -0.668 55.782 56.400 0.084 0.000 0.817 229 E CB 0.605 30.410 29.700 0.175 0.000 1.080 229 E HN 0.287 nan 8.360 nan 0.000 0.397 230 L N 6.264 127.427 121.223 -0.099 0.000 2.381 230 L HA 0.338 4.678 4.340 -0.000 0.000 0.274 230 L C -0.860 175.774 176.870 -0.393 0.000 0.988 230 L CA -0.830 53.893 54.840 -0.194 0.000 0.824 230 L CB 1.605 43.616 42.059 -0.080 0.000 1.263 230 L HN 0.364 nan 8.230 nan 0.000 0.410 231 V N 1.249 120.745 119.914 -0.697 0.000 2.997 231 V HA 0.551 4.671 4.120 -0.000 0.000 0.311 231 V C 0.274 176.165 176.094 -0.338 0.000 1.066 231 V CA -0.850 61.071 62.300 -0.631 0.000 1.039 231 V CB 1.219 32.460 31.823 -0.971 0.000 1.081 231 V HN 0.894 nan 8.190 nan 0.000 0.467 232 E N 0.824 120.885 120.200 -0.231 0.000 2.384 232 E HA 0.181 4.531 4.350 -0.000 0.000 0.266 232 E C -0.171 176.385 176.600 -0.074 0.000 1.012 232 E CA -0.292 56.033 56.400 -0.124 0.000 0.901 232 E CB 0.632 30.275 29.700 -0.094 0.000 0.967 232 E HN 0.881 nan 8.360 nan 0.000 0.435 233 T N 5.231 119.778 114.554 -0.012 0.000 2.908 233 T HA 0.050 4.400 4.350 -0.000 0.000 0.301 233 T C 0.053 174.827 174.700 0.124 0.000 1.019 233 T CA 0.242 62.398 62.100 0.093 0.000 1.152 233 T CB 0.077 69.001 68.868 0.092 0.000 0.966 233 T HN 0.433 nan 8.240 nan 0.000 0.540 234 R N 3.415 124.030 120.500 0.191 0.000 2.750 234 R HA 0.577 4.917 4.340 -0.000 0.000 0.281 234 R C -3.225 173.207 176.300 0.220 0.000 0.972 234 R CA -2.529 53.678 56.100 0.177 0.000 0.912 234 R CB 1.418 31.776 30.300 0.097 0.000 1.187 234 R HN 0.267 nan 8.270 nan 0.000 0.464 235 P HA 0.078 nan 4.420 nan 0.000 0.276 235 P C 0.043 177.241 177.300 -0.171 0.000 1.235 235 P CA -0.099 62.875 63.100 -0.210 0.000 0.772 235 P CB 1.643 33.255 31.700 -0.146 0.000 0.871 236 A N 3.452 126.118 122.820 -0.256 0.000 2.066 236 A HA 0.227 4.547 4.320 -0.000 0.000 0.218 236 A C 1.709 179.221 177.584 -0.120 0.000 1.157 236 A CA 1.513 53.468 52.037 -0.138 0.000 0.670 236 A CB -1.219 17.696 19.000 -0.141 0.000 0.804 236 A HN 0.698 nan 8.150 nan 0.000 0.453 237 G N -0.237 108.464 108.800 -0.164 0.000 2.218 237 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 237 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 237 G C 0.366 175.199 174.900 -0.110 0.000 0.994 237 G CA 0.756 45.788 45.100 -0.113 0.000 0.637 237 G HN 0.820 nan 8.290 nan 0.000 0.505 238 D N 0.021 120.343 120.400 -0.130 0.000 2.402 238 D HA 0.441 5.081 4.640 -0.000 0.000 0.216 238 D C 1.658 177.889 176.300 -0.116 0.000 1.128 238 D CA 0.512 54.451 54.000 -0.101 0.000 0.833 238 D CB -0.250 40.501 40.800 -0.081 0.000 0.971 238 D HN 1.584 nan 8.370 nan 0.000 0.503 239 G N 0.147 108.845 108.800 -0.169 0.000 2.175 239 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 239 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 239 G C 0.498 175.281 174.900 -0.194 0.000 0.982 239 G CA 0.473 45.479 45.100 -0.157 0.000 0.641 239 G HN 0.814 nan 8.290 nan 0.000 0.527 240 T N -1.689 112.700 114.554 -0.275 0.000 2.937 240 T HA 0.821 5.171 4.350 -0.000 0.000 0.283 240 T C -0.150 174.126 174.700 -0.707 0.000 1.012 240 T CA -0.817 61.134 62.100 -0.248 0.000 0.997 240 T CB 2.217 71.027 68.868 -0.096 0.000 1.136 240 T HN 0.374 nan 8.240 nan 0.000 0.551 241 F N -0.245 119.425 119.950 -0.467 0.000 2.618 241 F HA 0.636 5.163 4.527 -0.000 0.000 0.332 241 F C 0.401 175.656 175.800 -0.909 0.000 1.061 241 F CA -0.930 56.673 58.000 -0.661 0.000 0.974 241 F CB 2.331 40.895 39.000 -0.726 0.000 1.310 241 F HN 0.583 nan 8.300 nan 0.000 0.491 242 Q N 0.903 120.593 119.800 -0.183 0.000 2.421 242 Q HA 0.632 4.972 4.340 -0.000 0.000 0.280 242 Q C -1.478 174.762 176.000 0.399 0.000 1.085 242 Q CA -1.303 54.614 55.803 0.191 0.000 0.807 242 Q CB 3.778 32.679 28.738 0.271 0.000 1.405 242 Q HN 0.499 nan 8.270 nan 0.000 0.419 243 K N 1.314 122.017 120.400 0.506 0.000 2.587 243 K HA 0.476 4.796 4.320 -0.000 0.000 0.276 243 K C -1.982 174.726 176.600 0.180 0.000 0.956 243 K CA -0.602 55.833 56.287 0.247 0.000 0.857 243 K CB 1.925 34.574 32.500 0.248 0.000 1.431 243 K HN 0.752 nan 8.250 nan 0.000 0.420 244 W N 0.834 122.036 121.300 -0.163 0.000 3.031 244 W HA 0.824 5.484 4.660 -0.000 0.000 0.337 244 W C -1.868 174.519 176.519 -0.220 0.000 1.187 244 W CA -1.110 56.000 57.345 -0.391 0.000 1.166 244 W CB 1.368 30.187 29.460 -1.070 0.000 1.437 244 W HN 0.669 nan 8.180 nan 0.000 0.551 245 A N 1.388 124.403 122.820 0.325 0.000 2.374 245 A HA 0.865 5.185 4.320 -0.000 0.000 0.305 245 A C -1.368 176.575 177.584 0.599 0.000 1.053 245 A CA -0.550 51.725 52.037 0.396 0.000 0.726 245 A CB 1.293 20.459 19.000 0.277 0.000 1.229 245 A HN 1.274 nan 8.150 nan 0.000 0.431 246 A N 1.381 124.471 122.820 0.449 0.000 2.414 246 A HA 0.834 5.154 4.320 -0.000 0.000 0.306 246 A C -0.431 177.038 177.584 -0.193 0.000 1.054 246 A CA -0.255 51.843 52.037 0.100 0.000 0.724 246 A CB 1.405 20.397 19.000 -0.014 0.000 1.267 246 A HN 2.144 nan 8.150 nan 0.000 0.418 247 V N -0.370 119.180 119.914 -0.606 0.000 2.823 247 V HA 0.825 4.945 4.120 -0.000 0.000 0.312 247 V C -0.491 175.254 176.094 -0.582 0.000 1.072 247 V CA -0.875 61.058 62.300 -0.612 0.000 0.937 247 V CB 1.452 32.750 31.823 -0.874 0.000 1.013 247 V HN 0.645 nan 8.190 nan 0.000 0.430 248 V N 3.689 123.351 119.914 -0.420 0.000 2.364 248 V HA 0.428 4.548 4.120 -0.000 0.000 0.272 248 V C 0.095 175.925 176.094 -0.441 0.000 1.036 248 V CA -0.353 61.709 62.300 -0.397 0.000 0.880 248 V CB 1.372 33.038 31.823 -0.262 0.000 0.991 248 V HN 0.749 nan 8.190 nan 0.000 0.460 249 V N 8.198 127.789 119.914 -0.539 0.000 2.427 249 V HA 0.358 4.478 4.120 -0.000 0.000 0.286 249 V C -2.243 173.681 176.094 -0.284 0.000 1.034 249 V CA -2.069 59.918 62.300 -0.522 0.000 0.893 249 V CB 1.923 33.315 31.823 -0.718 0.000 0.982 249 V HN 0.734 nan 8.190 nan 0.000 0.452 250 P HA 0.121 nan 4.420 nan 0.000 0.271 250 P C -0.191 177.083 177.300 -0.043 0.000 1.220 250 P CA -0.157 62.898 63.100 -0.074 0.000 0.768 250 P CB 0.324 32.029 31.700 0.007 0.000 0.848 251 S N 2.220 117.896 115.700 -0.041 0.000 2.563 251 S HA 0.267 4.737 4.470 -0.000 0.000 0.294 251 S C 1.426 176.049 174.600 0.037 0.000 1.279 251 S CA 0.289 58.488 58.200 -0.002 0.000 1.069 251 S CB -0.747 62.463 63.200 0.017 0.000 0.828 251 S HN 1.000 nan 8.310 nan 0.000 0.497 252 G N 2.535 111.369 108.800 0.056 0.000 2.176 252 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.253 252 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.253 252 G C 0.312 175.268 174.900 0.093 0.000 0.979 252 G CA 0.375 45.518 45.100 0.072 0.000 0.641 252 G HN 0.728 nan 8.290 nan 0.000 0.530 253 Q N -0.640 119.224 119.800 0.106 0.000 2.179 253 Q HA 0.274 4.614 4.340 -0.000 0.000 0.213 253 Q C 1.652 177.806 176.000 0.257 0.000 0.833 253 Q CA 0.095 56.000 55.803 0.169 0.000 0.990 253 Q CB 0.345 29.203 28.738 0.201 0.000 1.132 253 Q HN 0.500 nan 8.270 nan 0.000 0.493 254 E N 1.491 121.813 120.200 0.203 0.000 2.097 254 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 254 E C 2.001 178.816 176.600 0.358 0.000 1.000 254 E CA 1.467 58.020 56.400 0.254 0.000 0.804 254 E CB -0.022 29.858 29.700 0.301 0.000 0.740 254 E HN 0.369 nan 8.360 nan 0.000 0.454 255 Q N 0.792 120.762 119.800 0.282 0.000 2.234 255 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 255 Q C 1.705 177.829 176.000 0.207 0.000 0.980 255 Q CA 1.401 57.341 55.803 0.228 0.000 0.869 255 Q CB -0.427 28.404 28.738 0.154 0.000 0.912 255 Q HN 0.330 nan 8.270 nan 0.000 0.436 256 R N -0.551 120.069 120.500 0.201 0.000 2.189 256 R HA 0.044 4.384 4.340 -0.000 0.000 0.218 256 R C 0.134 176.430 176.300 -0.007 0.000 1.074 256 R CA 0.430 56.556 56.100 0.044 0.000 0.991 256 R CB -0.019 30.219 30.300 -0.104 0.000 0.883 256 R HN 0.232 nan 8.270 nan 0.000 0.457 257 Y N 0.634 121.041 120.300 0.178 0.000 2.334 257 Y HA 0.194 4.744 4.550 -0.000 0.000 0.328 257 Y C 0.617 176.753 175.900 0.392 0.000 1.130 257 Y CA -0.515 57.757 58.100 0.287 0.000 1.163 257 Y CB 1.676 40.262 38.460 0.211 0.000 1.207 257 Y HN -0.103 nan 8.280 nan 0.000 0.471 258 T N -0.777 114.110 114.554 0.555 0.000 2.893 258 T HA 0.472 4.822 4.350 -0.000 0.000 0.293 258 T C -0.997 173.707 174.700 0.008 0.000 1.027 258 T CA -0.881 61.365 62.100 0.244 0.000 0.988 258 T CB 1.093 70.007 68.868 0.075 0.000 1.043 258 T HN 0.778 nan 8.240 nan 0.000 0.461 259 c N 3.799 122.081 118.600 -0.530 0.000 2.341 259 c HA 0.649 5.219 4.570 -0.000 0.000 0.338 259 c C -0.478 173.231 174.090 -0.635 0.000 1.257 259 c CA -0.287 55.505 56.329 -0.894 0.000 1.883 259 c CB -0.523 41.260 42.510 -1.212 0.000 2.334 259 c HN 1.006 nan 8.230 nan 0.000 0.524 260 H N 3.713 122.611 119.070 -0.287 0.000 2.529 260 H HA 0.572 5.128 4.556 -0.000 0.000 0.348 260 H C -1.019 174.217 175.328 -0.154 0.000 1.079 260 H CA -0.328 55.626 56.048 -0.157 0.000 1.198 260 H CB 1.993 31.700 29.762 -0.092 0.000 1.521 260 H HN 0.523 nan 8.280 nan 0.000 0.514 261 V N 3.636 123.527 119.914 -0.037 0.000 2.483 261 V HA 0.253 4.372 4.120 -0.000 0.000 0.297 261 V C -0.348 175.727 176.094 -0.030 0.000 1.027 261 V CA -0.783 61.476 62.300 -0.068 0.000 0.855 261 V CB 2.037 33.802 31.823 -0.097 0.000 0.995 261 V HN 0.711 nan 8.190 nan 0.000 0.424 262 Q N 2.857 122.635 119.800 -0.035 0.000 2.340 262 Q HA 0.697 5.037 4.340 -0.000 0.000 0.268 262 Q C -1.410 174.596 176.000 0.011 0.000 1.031 262 Q CA -0.710 55.085 55.803 -0.013 0.000 0.804 262 Q CB 2.811 31.535 28.738 -0.023 0.000 1.286 262 Q HN 0.875 nan 8.270 nan 0.000 0.448 263 H N -0.052 118.962 119.070 -0.094 0.000 3.085 263 H HA 0.034 4.590 4.556 -0.000 0.000 0.356 263 H C 0.022 175.325 175.328 -0.042 0.000 1.178 263 H CA -0.362 55.627 56.048 -0.098 0.000 1.214 263 H CB 1.366 31.046 29.762 -0.136 0.000 1.881 263 H HN 0.763 nan 8.280 nan 0.000 0.538 264 E N 2.189 122.150 120.200 -0.398 0.000 2.333 264 E HA -0.060 4.290 4.350 -0.000 0.000 0.198 264 E C 1.318 177.884 176.600 -0.056 0.000 1.007 264 E CA 1.160 57.446 56.400 -0.190 0.000 0.845 264 E CB -0.078 29.502 29.700 -0.200 0.000 0.766 264 E HN 0.681 nan 8.360 nan 0.000 0.507 265 G N 1.026 109.858 108.800 0.053 0.000 2.776 265 G HA2 0.022 3.982 3.960 -0.000 0.000 0.209 265 G HA3 0.022 3.982 3.960 -0.000 0.000 0.209 265 G C 0.496 175.501 174.900 0.174 0.000 1.145 265 G CA -0.040 45.197 45.100 0.228 0.000 0.791 265 G HN 0.133 nan 8.290 nan 0.000 0.530 266 L N 0.979 122.280 121.223 0.131 0.000 2.295 266 L HA 0.286 4.626 4.340 -0.000 0.000 0.285 266 L C -0.759 176.142 176.870 0.051 0.000 1.035 266 L CA -1.915 52.976 54.840 0.085 0.000 0.806 266 L CB 2.205 44.306 42.059 0.070 0.000 1.214 266 L HN -0.056 nan 8.230 nan 0.000 0.426 267 P HA -0.089 nan 4.420 nan 0.000 0.216 267 P C -0.372 176.940 177.300 0.020 0.000 1.153 267 P CA 1.276 64.392 63.100 0.028 0.000 0.848 267 P CB 0.384 32.100 31.700 0.027 0.000 0.787 268 K N -0.466 119.946 120.400 0.020 0.000 2.477 268 K HA 0.544 4.864 4.320 -0.000 0.000 0.255 268 K C -2.897 173.713 176.600 0.018 0.000 0.952 268 K CA -2.522 53.775 56.287 0.016 0.000 0.826 268 K CB 1.149 33.658 32.500 0.015 0.000 1.331 268 K HN -0.216 nan 8.250 nan 0.000 0.437 269 P HA 0.045 nan 4.420 nan 0.000 0.267 269 P C -0.827 176.481 177.300 0.014 0.000 1.200 269 P CA -0.134 62.979 63.100 0.021 0.000 0.772 269 P CB 0.431 32.150 31.700 0.032 0.000 0.855 270 L N 1.994 123.212 121.223 -0.007 0.000 2.375 270 L HA 0.414 4.754 4.340 -0.000 0.000 0.271 270 L C 0.480 177.290 176.870 -0.099 0.000 1.107 270 L CA 0.017 54.833 54.840 -0.040 0.000 0.806 270 L CB 0.879 42.907 42.059 -0.052 0.000 1.146 270 L HN 0.303 nan 8.230 nan 0.000 0.447 271 T N 4.085 118.554 114.554 -0.142 0.000 2.847 271 T HA 0.573 4.923 4.350 -0.000 0.000 0.291 271 T C -0.373 174.201 174.700 -0.210 0.000 0.998 271 T CA -0.442 61.470 62.100 -0.313 0.000 0.967 271 T CB 0.860 69.615 68.868 -0.188 0.000 0.954 271 T HN 0.262 nan 8.240 nan 0.000 0.441 272 L N 2.819 123.893 121.223 -0.249 0.000 2.333 272 L HA 0.757 5.097 4.340 -0.000 0.000 0.269 272 L C 0.106 176.954 176.870 -0.038 0.000 1.010 272 L CA -1.137 53.634 54.840 -0.115 0.000 0.818 272 L CB 2.172 44.163 42.059 -0.112 0.000 1.306 272 L HN 0.385 nan 8.230 nan 0.000 0.430 273 R N 1.083 121.624 120.500 0.068 0.000 2.651 273 R HA 0.262 4.602 4.340 -0.000 0.000 0.278 273 R C -1.662 174.779 176.300 0.234 0.000 1.010 273 R CA -0.649 55.560 56.100 0.182 0.000 0.896 273 R CB 2.326 32.701 30.300 0.125 0.000 1.211 273 R HN 0.688 nan 8.270 nan 0.000 0.456 274 W N 6.212 127.623 121.300 0.185 0.000 2.388 274 W HA 0.208 4.868 4.660 0.001 0.000 0.308 274 W C -0.841 175.742 176.519 0.106 0.000 1.263 274 W CA 0.389 57.829 57.345 0.158 0.000 1.286 274 W CB 0.584 30.168 29.460 0.206 0.000 1.294 274 W HN 0.809 nan 8.180 nan 0.000 0.493 275 E N 0.000 119.997 120.200 -0.338 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.278 56.400 -0.203 0.000 0.976 275 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440