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 1k5n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQHAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 3.973 3.960 0.021 0.000 0.244 1 G C 0.000 174.756 174.900 -0.240 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.101 0.000 0.502 2 S N 0.215 115.707 115.700 -0.347 0.000 2.586 2 S HA 0.773 5.256 4.470 0.021 0.000 0.274 2 S C -0.560 173.703 174.600 -0.561 0.000 1.281 2 S CA -0.492 57.525 58.200 -0.305 0.000 1.035 2 S CB 0.754 63.863 63.200 -0.150 0.000 0.962 2 S HN 0.547 nan 8.310 nan 0.000 0.512 3 H N 0.071 119.158 119.070 0.029 0.000 2.990 3 H HA 0.610 5.179 4.556 0.022 0.000 0.343 3 H C -0.793 174.576 175.328 0.068 0.000 1.270 3 H CA -0.697 55.378 56.048 0.044 0.000 1.118 3 H CB 1.852 31.634 29.762 0.034 0.000 1.861 3 H HN 0.705 nan 8.280 nan 0.000 0.544 4 S N 0.718 116.556 115.700 0.230 0.000 2.564 4 S HA 0.612 5.094 4.470 0.021 0.000 0.274 4 S C -0.748 173.975 174.600 0.204 0.000 1.124 4 S CA -0.951 57.364 58.200 0.193 0.000 0.869 4 S CB 2.716 66.009 63.200 0.155 0.000 1.105 4 S HN 0.590 nan 8.310 nan 0.000 0.472 5 M N 2.304 122.027 119.600 0.205 0.000 2.259 5 M HA 0.584 5.077 4.480 0.021 0.000 0.304 5 M C -1.438 174.953 176.300 0.152 0.000 1.019 5 M CA -0.343 55.084 55.300 0.212 0.000 0.922 5 M CB 1.510 34.267 32.600 0.260 0.000 1.600 5 M HN 0.878 nan 8.290 nan 0.000 0.433 6 R N 3.380 123.915 120.500 0.060 0.000 2.621 6 R HA 0.489 4.841 4.340 0.021 0.000 0.284 6 R C -2.072 174.017 176.300 -0.351 0.000 0.998 6 R CA -0.668 55.349 56.100 -0.140 0.000 0.895 6 R CB 2.295 32.498 30.300 -0.161 0.000 1.195 6 R HN 0.617 nan 8.270 nan 0.000 0.450 7 Y N 1.847 121.881 120.300 -0.443 0.000 2.352 7 Y HA 0.452 5.014 4.550 0.020 0.000 0.339 7 Y C -0.430 175.012 175.900 -0.763 0.000 0.992 7 Y CA -0.536 57.249 58.100 -0.524 0.000 1.100 7 Y CB 1.310 39.347 38.460 -0.705 0.000 1.192 7 Y HN 0.386 nan 8.280 nan 0.000 0.458 8 F N 2.035 121.819 119.950 -0.277 0.000 2.508 8 F HA 0.587 5.126 4.527 0.020 0.000 0.325 8 F C -0.577 174.956 175.800 -0.445 0.000 1.090 8 F CA -0.852 57.032 58.000 -0.194 0.000 0.945 8 F CB 1.525 40.490 39.000 -0.058 0.000 1.156 8 F HN 0.474 nan 8.300 nan 0.000 0.463 9 H N -0.534 118.625 119.070 0.149 0.000 2.865 9 H HA 0.622 5.190 4.556 0.021 0.000 0.362 9 H C -1.152 174.227 175.328 0.086 0.000 1.114 9 H CA -1.130 54.950 56.048 0.054 0.000 1.208 9 H CB 1.962 31.833 29.762 0.181 0.000 1.727 9 H HN 0.450 nan 8.280 nan 0.000 0.534 10 T N 1.416 116.032 114.554 0.103 0.000 2.928 10 T HA 0.467 4.830 4.350 0.021 0.000 0.296 10 T C -0.593 174.210 174.700 0.171 0.000 1.000 10 T CA -0.794 61.389 62.100 0.137 0.000 0.989 10 T CB 1.672 70.585 68.868 0.075 0.000 1.005 10 T HN 0.500 nan 8.240 nan 0.000 0.442 11 S N 2.022 117.875 115.700 0.256 0.000 2.472 11 S HA 0.760 5.243 4.470 0.021 0.000 0.303 11 S C -0.827 173.880 174.600 0.178 0.000 1.099 11 S CA -0.519 57.843 58.200 0.271 0.000 1.077 11 S CB 0.679 64.069 63.200 0.316 0.000 1.031 11 S HN 0.513 nan 8.310 nan 0.000 0.487 12 V N 4.766 124.767 119.914 0.143 0.000 2.447 12 V HA 0.426 4.559 4.120 0.021 0.000 0.292 12 V C 0.169 176.319 176.094 0.093 0.000 1.021 12 V CA -0.874 61.485 62.300 0.097 0.000 0.850 12 V CB 1.425 33.283 31.823 0.058 0.000 1.005 12 V HN 0.987 nan 8.190 nan 0.000 0.426 13 S N 4.838 120.599 115.700 0.101 0.000 2.585 13 S HA 0.606 5.089 4.470 0.021 0.000 0.273 13 S C 0.148 174.783 174.600 0.058 0.000 1.339 13 S CA -0.674 57.582 58.200 0.094 0.000 1.028 13 S CB 0.681 63.959 63.200 0.131 0.000 0.906 13 S HN 0.918 nan 8.310 nan 0.000 0.528 14 R N -0.495 120.037 120.500 0.052 0.000 2.754 14 R HA 0.369 4.722 4.340 0.021 0.000 0.255 14 R C -3.412 172.908 176.300 0.033 0.000 1.723 14 R CA -1.582 54.537 56.100 0.032 0.000 1.596 14 R CB -0.091 30.225 30.300 0.027 0.000 1.424 14 R HN 0.339 nan 8.270 nan 0.000 0.662 15 P HA 0.047 nan 4.420 nan 0.000 0.264 15 P C 0.929 178.244 177.300 0.025 0.000 1.193 15 P CA 1.476 64.599 63.100 0.038 0.000 0.763 15 P CB 0.967 32.695 31.700 0.047 0.000 0.810 16 G N 3.151 111.965 108.800 0.023 0.000 2.179 16 G HA2 -0.306 3.667 3.960 0.021 0.000 0.260 16 G HA3 -0.306 3.667 3.960 0.021 0.000 0.260 16 G C 0.547 175.456 174.900 0.015 0.000 0.977 16 G CA -0.198 44.912 45.100 0.017 0.000 0.641 16 G HN 0.590 nan 8.290 nan 0.000 0.533 17 R N -0.077 120.434 120.500 0.017 0.000 2.727 17 R HA 0.497 4.850 4.340 0.021 0.000 0.410 17 R C 1.142 177.454 176.300 0.020 0.000 1.101 17 R CA 0.300 56.410 56.100 0.016 0.000 1.045 17 R CB 0.584 30.892 30.300 0.013 0.000 1.380 17 R HN 1.444 nan 8.270 nan 0.000 0.587 18 G N 1.152 109.964 108.800 0.021 0.000 2.632 18 G HA2 -0.228 3.745 3.960 0.021 0.000 0.224 18 G HA3 -0.228 3.745 3.960 0.021 0.000 0.224 18 G C -0.660 174.259 174.900 0.032 0.000 1.341 18 G CA -0.742 44.372 45.100 0.024 0.000 0.880 18 G HN 0.171 nan 8.290 nan 0.000 0.566 19 E N 1.029 121.250 120.200 0.037 0.000 2.314 19 E HA 0.489 4.852 4.350 0.021 0.000 0.262 19 E C -2.099 174.538 176.600 0.062 0.000 1.093 19 E CA -1.531 54.896 56.400 0.045 0.000 0.908 19 E CB 0.405 30.130 29.700 0.041 0.000 1.091 19 E HN 0.257 nan 8.360 nan 0.000 0.425 20 P HA 0.016 nan 4.420 nan 0.000 0.265 20 P C -0.181 177.197 177.300 0.130 0.000 1.193 20 P CA 0.312 63.472 63.100 0.099 0.000 0.765 20 P CB 0.418 32.185 31.700 0.111 0.000 0.823 21 R N 3.186 123.763 120.500 0.127 0.000 2.389 21 R HA 0.328 4.681 4.340 0.021 0.000 0.295 21 R C -1.004 175.441 176.300 0.242 0.000 1.075 21 R CA -0.281 55.909 56.100 0.150 0.000 1.005 21 R CB 0.022 30.375 30.300 0.090 0.000 0.987 21 R HN 0.343 nan 8.270 nan 0.000 0.452 22 F N 6.335 126.357 119.950 0.120 0.000 2.449 22 F HA 0.501 5.040 4.527 0.020 0.000 0.342 22 F C -1.102 174.819 175.800 0.201 0.000 1.127 22 F CA -0.881 57.222 58.000 0.171 0.000 0.975 22 F CB 0.900 40.028 39.000 0.213 0.000 1.146 22 F HN 0.341 nan 8.300 nan 0.000 0.444 23 I N 5.231 125.575 120.570 -0.377 0.000 2.466 23 I HA 0.364 4.547 4.170 0.021 0.000 0.289 23 I C -0.592 175.213 176.117 -0.520 0.000 1.026 23 I CA -0.590 60.520 61.300 -0.317 0.000 1.078 23 I CB 2.323 40.246 38.000 -0.129 0.000 1.249 23 I HN 0.568 nan 8.210 nan 0.000 0.429 24 T N 6.157 120.477 114.554 -0.390 0.000 2.893 24 T HA 0.762 5.124 4.350 0.021 0.000 0.293 24 T C -1.086 173.536 174.700 -0.130 0.000 1.027 24 T CA -0.500 61.414 62.100 -0.310 0.000 0.988 24 T CB 1.412 70.075 68.868 -0.341 0.000 1.043 24 T HN 0.427 nan 8.240 nan 0.000 0.461 25 V N 1.549 121.405 119.914 -0.096 0.000 2.876 25 V HA 1.038 5.171 4.120 0.021 0.000 0.312 25 V C 0.166 176.238 176.094 -0.036 0.000 1.085 25 V CA -0.783 61.462 62.300 -0.092 0.000 0.945 25 V CB 1.642 33.414 31.823 -0.084 0.000 1.017 25 V HN 1.120 nan 8.190 nan 0.000 0.428 26 G N 1.607 110.223 108.800 -0.306 0.000 2.452 26 G HA2 0.711 4.684 3.960 0.021 0.000 0.324 26 G HA3 0.711 4.684 3.960 0.021 0.000 0.324 26 G C -1.945 172.723 174.900 -0.387 0.000 1.214 26 G CA -0.655 44.143 45.100 -0.503 0.000 0.947 26 G HN 0.670 nan 8.290 nan 0.000 0.478 27 Y N 0.195 120.580 120.300 0.142 0.000 2.499 27 Y HA 0.507 5.070 4.550 0.022 0.000 0.347 27 Y C -0.068 176.104 175.900 0.454 0.000 0.987 27 Y CA -0.796 57.541 58.100 0.395 0.000 1.044 27 Y CB 2.879 41.517 38.460 0.295 0.000 1.245 27 Y HN 0.357 nan 8.280 nan 0.000 0.461 28 V N 4.293 124.542 119.914 0.558 0.000 2.370 28 V HA 0.276 4.409 4.120 0.021 0.000 0.283 28 V C -0.240 176.080 176.094 0.376 0.000 1.023 28 V CA -0.684 61.811 62.300 0.325 0.000 0.857 28 V CB 0.734 32.617 31.823 0.099 0.000 0.985 28 V HN 0.980 nan 8.190 nan 0.000 0.443 29 D N 3.435 124.021 120.400 0.310 0.000 3.608 29 D HA -0.234 4.419 4.640 0.021 0.000 0.152 29 D C 0.450 176.920 176.300 0.283 0.000 0.971 29 D CA 1.693 55.852 54.000 0.265 0.000 1.072 29 D CB -0.329 40.651 40.800 0.300 0.000 0.507 29 D HN 0.706 nan 8.370 nan 0.000 0.520 30 D N 0.741 121.328 120.400 0.312 0.000 2.427 30 D HA 0.145 4.798 4.640 0.021 0.000 0.224 30 D C -0.290 176.422 176.300 0.687 0.000 1.157 30 D CA 0.364 54.584 54.000 0.367 0.000 0.828 30 D CB 0.192 41.067 40.800 0.125 0.000 0.974 30 D HN 0.047 nan 8.370 nan 0.000 0.498 31 T N 1.550 116.512 114.554 0.680 0.000 2.772 31 T HA 0.258 4.621 4.350 0.021 0.000 0.288 31 T C 0.061 175.014 174.700 0.422 0.000 0.994 31 T CA -0.618 61.812 62.100 0.549 0.000 0.951 31 T CB 1.732 70.902 68.868 0.504 0.000 0.933 31 T HN -0.014 nan 8.240 nan 0.000 0.447 32 L N 5.038 126.316 121.223 0.092 0.000 2.455 32 L HA 0.367 4.719 4.340 0.021 0.000 0.272 32 L C 0.338 177.145 176.870 -0.105 0.000 1.174 32 L CA 0.350 54.940 54.840 -0.417 0.000 0.869 32 L CB -0.118 41.689 42.059 -0.420 0.000 1.130 32 L HN 0.745 nan 8.230 nan 0.000 0.474 33 F N 4.634 124.397 119.950 -0.311 0.000 2.819 33 F HA 0.507 5.046 4.527 0.019 0.000 0.325 33 F C -0.308 175.348 175.800 -0.240 0.000 1.041 33 F CA -0.002 57.782 58.000 -0.358 0.000 1.184 33 F CB -0.236 38.461 39.000 -0.505 0.000 1.019 33 F HN 0.214 nan 8.300 nan 0.000 0.590 34 V N 0.679 120.175 119.914 -0.696 0.000 3.049 34 V HA 0.913 5.046 4.120 0.021 0.000 0.309 34 V C -1.105 174.827 176.094 -0.270 0.000 1.148 34 V CA -1.104 60.974 62.300 -0.369 0.000 0.990 34 V CB 1.934 33.575 31.823 -0.303 0.000 1.039 34 V HN 0.593 nan 8.190 nan 0.000 0.430 35 R N 2.121 122.563 120.500 -0.097 0.000 2.707 35 R HA 0.886 5.239 4.340 0.021 0.000 0.272 35 R C -1.859 174.492 176.300 0.084 0.000 1.011 35 R CA -0.625 55.445 56.100 -0.051 0.000 0.893 35 R CB 1.750 31.990 30.300 -0.100 0.000 1.233 35 R HN 1.088 nan 8.270 nan 0.000 0.464 36 F N 1.269 121.179 119.950 -0.067 0.000 2.588 36 F HA 0.535 5.073 4.527 0.019 0.000 0.314 36 F C -1.813 173.963 175.800 -0.040 0.000 1.134 36 F CA -0.734 57.259 58.000 -0.012 0.000 0.961 36 F CB 2.427 41.465 39.000 0.064 0.000 1.239 36 F HN 0.737 nan 8.300 nan 0.000 0.448 37 D N 2.694 122.793 120.400 -0.501 0.000 2.788 37 D HA 0.202 4.855 4.640 0.021 0.000 0.247 37 D C 0.431 176.488 176.300 -0.406 0.000 1.236 37 D CA -0.013 53.820 54.000 -0.277 0.000 0.898 37 D CB 2.179 42.870 40.800 -0.181 0.000 1.401 37 D HN 0.523 nan 8.370 nan 0.000 0.549 38 S N 2.355 118.025 115.700 -0.050 0.000 2.474 38 S HA -0.127 4.356 4.470 0.021 0.000 0.235 38 S C 0.922 175.508 174.600 -0.024 0.000 0.997 38 S CA 0.670 58.891 58.200 0.035 0.000 0.949 38 S CB 0.110 63.487 63.200 0.296 0.000 0.766 38 S HN 0.381 nan 8.310 nan 0.000 0.517 39 D N 2.050 122.426 120.400 -0.040 0.000 2.355 39 D HA 0.382 5.035 4.640 0.021 0.000 0.218 39 D C 0.903 177.158 176.300 -0.075 0.000 1.004 39 D CA 0.459 54.435 54.000 -0.039 0.000 0.880 39 D CB -0.048 40.741 40.800 -0.019 0.000 0.911 39 D HN 0.603 nan 8.370 nan 0.000 0.528 40 A N 0.472 123.213 122.820 -0.132 0.000 2.448 40 A HA 0.391 4.724 4.320 0.021 0.000 0.239 40 A C 1.689 179.213 177.584 -0.099 0.000 1.080 40 A CA 0.436 52.392 52.037 -0.133 0.000 0.779 40 A CB 0.458 19.337 19.000 -0.202 0.000 1.026 40 A HN 0.151 nan 8.150 nan 0.000 0.499 41 A N 1.030 123.804 122.820 -0.078 0.000 1.908 41 A HA 0.092 4.425 4.320 0.021 0.000 0.218 41 A C 1.247 178.801 177.584 -0.050 0.000 1.181 41 A CA 1.954 53.959 52.037 -0.054 0.000 0.627 41 A CB -0.280 18.692 19.000 -0.047 0.000 0.818 41 A HN 0.919 nan 8.150 nan 0.000 0.445 42 S N 0.767 116.428 115.700 -0.065 0.000 2.259 42 S HA 0.435 4.917 4.470 0.021 0.000 0.181 42 S C -2.900 171.653 174.600 -0.078 0.000 1.589 42 S CA -0.993 57.178 58.200 -0.048 0.000 1.234 42 S CB 0.949 64.129 63.200 -0.033 0.000 1.119 42 S HN 0.175 nan 8.310 nan 0.000 0.458 43 P HA 0.255 nan 4.420 nan 0.000 0.263 43 P C -0.136 177.126 177.300 -0.065 0.000 1.195 43 P CA 0.173 63.100 63.100 -0.288 0.000 0.762 43 P CB 0.393 31.903 31.700 -0.317 0.000 0.799 44 R N 1.656 122.106 120.500 -0.083 0.000 2.680 44 R HA 0.257 4.610 4.340 0.021 0.000 0.269 44 R C -0.878 175.612 176.300 0.316 0.000 1.026 44 R CA -0.797 55.429 56.100 0.211 0.000 0.889 44 R CB 1.591 31.945 30.300 0.090 0.000 1.241 44 R HN 0.373 nan 8.270 nan 0.000 0.463 45 E N 1.866 122.350 120.200 0.472 0.000 2.344 45 E HA 0.061 4.424 4.350 0.021 0.000 0.270 45 E C -1.019 175.749 176.600 0.280 0.000 1.021 45 E CA 0.146 56.794 56.400 0.413 0.000 0.887 45 E CB 0.844 30.794 29.700 0.418 0.000 0.997 45 E HN 0.384 nan 8.360 nan 0.000 0.429 46 E N 5.043 125.312 120.200 0.116 0.000 2.238 46 E HA 0.345 4.708 4.350 0.021 0.000 0.267 46 E C -2.370 174.157 176.600 -0.122 0.000 0.887 46 E CA -2.319 53.999 56.400 -0.138 0.000 0.769 46 E CB 1.952 31.567 29.700 -0.143 0.000 1.187 46 E HN 0.446 nan 8.360 nan 0.000 0.416 47 P HA 0.140 nan 4.420 nan 0.000 0.275 47 P C -0.189 177.008 177.300 -0.172 0.000 1.228 47 P CA -0.281 62.724 63.100 -0.158 0.000 0.786 47 P CB 1.088 32.627 31.700 -0.268 0.000 0.927 48 R N 0.534 120.930 120.500 -0.174 0.000 2.541 48 R HA 0.462 4.814 4.340 0.021 0.000 0.332 48 R C 0.083 176.246 176.300 -0.227 0.000 0.951 48 R CA -0.187 55.799 56.100 -0.189 0.000 1.136 48 R CB 0.883 31.071 30.300 -0.187 0.000 1.449 48 R HN 0.563 nan 8.270 nan 0.000 0.531 49 A N 1.339 123.948 122.820 -0.352 0.000 2.475 49 A HA 0.603 4.936 4.320 0.021 0.000 0.301 49 A C -2.122 175.142 177.584 -0.533 0.000 1.059 49 A CA -1.278 50.445 52.037 -0.523 0.000 0.710 49 A CB 1.919 20.327 19.000 -0.987 0.000 1.288 49 A HN -0.193 nan 8.150 nan 0.000 0.408 50 P HA -0.118 nan 4.420 nan 0.000 0.218 50 P C 1.185 178.418 177.300 -0.112 0.000 1.149 50 P CA 1.316 64.318 63.100 -0.164 0.000 0.817 50 P CB -0.108 31.572 31.700 -0.033 0.000 0.785 51 W N -0.780 120.525 121.300 0.008 0.000 2.800 51 W HA 0.125 4.797 4.660 0.021 0.000 0.249 51 W C 1.247 177.770 176.519 0.006 0.000 1.294 51 W CA -0.251 57.097 57.345 0.004 0.000 1.402 51 W CB -1.264 28.186 29.460 -0.016 0.000 1.126 51 W HN -0.147 nan 8.180 nan 0.000 0.652 52 I N 1.632 122.044 120.570 -0.262 0.000 3.603 52 I HA -0.055 4.127 4.170 0.021 0.000 0.297 52 I C 2.262 178.455 176.117 0.127 0.000 1.269 52 I CA 0.835 62.077 61.300 -0.096 0.000 1.361 52 I CB -0.255 37.600 38.000 -0.243 0.000 1.063 52 I HN -0.193 nan 8.210 nan 0.000 0.448 53 E N 0.655 120.898 120.200 0.072 0.000 2.204 53 E HA -0.271 4.092 4.350 0.021 0.000 0.195 53 E C 1.831 178.542 176.600 0.185 0.000 0.990 53 E CA 1.242 57.718 56.400 0.126 0.000 0.821 53 E CB -0.232 29.474 29.700 0.009 0.000 0.750 53 E HN 0.744 nan 8.360 nan 0.000 0.477 54 Q N 0.973 120.861 119.800 0.147 0.000 2.364 54 Q HA -0.045 4.307 4.340 0.021 0.000 0.207 54 Q C 0.274 176.361 176.000 0.145 0.000 0.970 54 Q CA 0.499 56.385 55.803 0.137 0.000 0.888 54 Q CB -0.074 28.734 28.738 0.118 0.000 0.951 54 Q HN -0.002 nan 8.270 nan 0.000 0.469 55 E N 1.797 122.062 120.200 0.108 0.000 2.413 55 E HA 0.139 4.502 4.350 0.021 0.000 0.263 55 E C 0.239 176.961 176.600 0.204 0.000 1.015 55 E CA 0.655 57.025 56.400 -0.050 0.000 0.916 55 E CB 0.659 29.896 29.700 -0.770 0.000 0.947 55 E HN 0.372 nan 8.360 nan 0.000 0.440 56 G N 2.360 111.260 108.800 0.168 0.000 2.557 56 G HA2 0.238 4.210 3.960 0.021 0.000 0.292 56 G HA3 0.238 4.210 3.960 0.021 0.000 0.292 56 G C -1.665 173.438 174.900 0.338 0.000 1.237 56 G CA -1.009 44.239 45.100 0.247 0.000 0.978 56 G HN 0.272 nan 8.290 nan 0.000 0.498 57 P HA -0.073 nan 4.420 nan 0.000 0.218 57 P C 1.202 178.659 177.300 0.262 0.000 1.148 57 P CA 1.210 64.507 63.100 0.328 0.000 0.822 57 P CB 0.219 32.043 31.700 0.207 0.000 0.784 58 E N -1.225 119.091 120.200 0.194 0.000 2.110 58 E HA -0.216 4.146 4.350 0.021 0.000 0.193 58 E C 2.071 178.749 176.600 0.130 0.000 0.988 58 E CA 1.016 57.505 56.400 0.149 0.000 0.804 58 E CB -1.283 28.499 29.700 0.136 0.000 0.745 58 E HN 0.343 nan 8.360 nan 0.000 0.458 59 Y N -0.287 119.993 120.300 -0.035 0.000 2.114 59 Y HA -0.254 4.307 4.550 0.019 0.000 0.284 59 Y C 1.651 177.383 175.900 -0.280 0.000 1.143 59 Y CA 1.705 59.678 58.100 -0.211 0.000 1.135 59 Y CB -0.307 37.910 38.460 -0.406 0.000 0.980 59 Y HN 0.046 nan 8.280 nan 0.000 0.499 60 W N 0.818 122.286 121.300 0.280 0.000 2.388 60 W HA -0.156 4.513 4.660 0.014 0.000 0.294 60 W C 2.127 178.682 176.519 0.059 0.000 1.212 60 W CA 1.024 58.469 57.345 0.167 0.000 1.271 60 W CB -0.395 29.172 29.460 0.179 0.000 1.126 60 W HN 0.082 nan 8.180 nan 0.000 0.535 61 D N -0.221 120.312 120.400 0.222 0.000 2.097 61 D HA -0.167 4.485 4.640 0.021 0.000 0.195 61 D C 2.035 178.361 176.300 0.045 0.000 0.989 61 D CA 1.319 55.400 54.000 0.134 0.000 0.827 61 D CB -0.588 40.283 40.800 0.117 0.000 0.966 61 D HN 0.126 nan 8.370 nan 0.000 0.456 62 R N 0.808 121.296 120.500 -0.019 0.000 2.073 62 R HA -0.122 4.231 4.340 0.021 0.000 0.234 62 R C 1.912 178.128 176.300 -0.140 0.000 1.134 62 R CA 1.154 57.209 56.100 -0.075 0.000 0.952 62 R CB 0.090 30.338 30.300 -0.086 0.000 0.850 62 R HN 0.054 nan 8.270 nan 0.000 0.433 63 E N -0.197 119.853 120.200 -0.250 0.000 2.077 63 E HA -0.141 4.221 4.350 0.021 0.000 0.193 63 E C 1.943 178.475 176.600 -0.113 0.000 0.989 63 E CA 1.744 57.981 56.400 -0.271 0.000 0.800 63 E CB -0.211 29.262 29.700 -0.378 0.000 0.746 63 E HN 0.405 nan 8.360 nan 0.000 0.452 64 T N 1.337 115.897 114.554 0.009 0.000 2.746 64 T HA -0.191 4.171 4.350 0.021 0.000 0.267 64 T C 1.916 176.600 174.700 -0.026 0.000 1.039 64 T CA 1.497 63.642 62.100 0.076 0.000 1.142 64 T CB -0.140 68.846 68.868 0.196 0.000 0.866 64 T HN 0.240 nan 8.240 nan 0.000 0.444 65 Q N 0.307 120.090 119.800 -0.028 0.000 2.084 65 Q HA -0.094 4.259 4.340 0.021 0.000 0.202 65 Q C 2.273 178.205 176.000 -0.112 0.000 0.978 65 Q CA 1.379 57.151 55.803 -0.051 0.000 0.844 65 Q CB -0.298 28.420 28.738 -0.033 0.000 0.898 65 Q HN 0.536 nan 8.270 nan 0.000 0.426 66 I N 0.035 120.525 120.570 -0.134 0.000 2.179 66 I HA -0.363 3.820 4.170 0.021 0.000 0.242 66 I C 2.503 178.498 176.117 -0.205 0.000 1.088 66 I CA 0.865 62.071 61.300 -0.158 0.000 1.357 66 I CB -0.337 37.566 38.000 -0.162 0.000 1.051 66 I HN 0.395 nan 8.210 nan 0.000 0.409 67 C N 0.820 119.949 119.300 -0.285 0.000 2.432 67 C HA -0.153 4.319 4.460 0.021 0.000 0.277 67 C C 2.762 177.398 174.990 -0.590 0.000 1.249 67 C CA 0.857 59.593 59.018 -0.470 0.000 1.725 67 C CB -0.953 26.163 27.740 -1.041 0.000 2.028 67 C HN 0.427 nan 8.230 nan 0.000 0.477 68 K N 1.095 121.224 120.400 -0.453 0.000 2.057 68 K HA -0.097 4.236 4.320 0.021 0.000 0.207 68 K C 2.236 178.702 176.600 -0.224 0.000 1.049 68 K CA 1.552 57.702 56.287 -0.227 0.000 0.931 68 K CB -0.312 32.170 32.500 -0.031 0.000 0.714 68 K HN 0.487 nan 8.250 nan 0.000 0.440 69 A N 1.624 124.322 122.820 -0.203 0.000 1.930 69 A HA -0.197 4.135 4.320 0.021 0.000 0.217 69 A C 2.040 179.481 177.584 -0.238 0.000 1.175 69 A CA 1.673 53.604 52.037 -0.177 0.000 0.627 69 A CB -0.272 18.648 19.000 -0.134 0.000 0.815 69 A HN 0.109 nan 8.150 nan 0.000 0.443 70 K N 0.274 120.485 120.400 -0.315 0.000 2.097 70 K HA 0.076 4.408 4.320 0.021 0.000 0.205 70 K C 1.949 178.138 176.600 -0.686 0.000 1.050 70 K CA 1.475 57.536 56.287 -0.377 0.000 0.938 70 K CB -0.533 31.828 32.500 -0.230 0.000 0.718 70 K HN 0.301 nan 8.250 nan 0.000 0.442 71 A N 0.589 122.795 122.820 -1.024 0.000 1.908 71 A HA -0.192 4.141 4.320 0.021 0.000 0.218 71 A C 2.025 179.384 177.584 -0.375 0.000 1.181 71 A CA 1.546 53.001 52.037 -0.969 0.000 0.627 71 A CB -0.531 18.136 19.000 -0.555 0.000 0.818 71 A HN 0.370 nan 8.150 nan 0.000 0.445 72 Q N -0.534 119.112 119.800 -0.257 0.000 2.079 72 Q HA -0.098 4.254 4.340 0.021 0.000 0.200 72 Q C 2.221 178.148 176.000 -0.122 0.000 0.974 72 Q CA 1.980 57.699 55.803 -0.139 0.000 0.840 72 Q CB -1.165 27.511 28.738 -0.104 0.000 0.898 72 Q HN 0.676 nan 8.270 nan 0.000 0.430 73 T N 1.812 116.282 114.554 -0.140 0.000 2.746 73 T HA -0.135 4.228 4.350 0.021 0.000 0.267 73 T C 1.224 175.880 174.700 -0.074 0.000 1.039 73 T CA 1.528 63.573 62.100 -0.093 0.000 1.142 73 T CB -0.261 68.557 68.868 -0.083 0.000 0.866 73 T HN 0.189 nan 8.240 nan 0.000 0.444 74 D N 0.791 121.136 120.400 -0.093 0.000 2.149 74 D HA -0.038 4.615 4.640 0.021 0.000 0.198 74 D C 2.386 178.676 176.300 -0.016 0.000 0.990 74 D CA 0.883 54.870 54.000 -0.022 0.000 0.839 74 D CB -0.161 40.657 40.800 0.030 0.000 0.948 74 D HN 0.333 nan 8.370 nan 0.000 0.460 75 R N 0.325 120.804 120.500 -0.036 0.000 2.075 75 R HA -0.070 4.282 4.340 0.021 0.000 0.232 75 R C 2.210 178.486 176.300 -0.039 0.000 1.126 75 R CA 1.007 57.097 56.100 -0.017 0.000 0.963 75 R CB -0.157 30.134 30.300 -0.015 0.000 0.858 75 R HN 0.291 nan 8.270 nan 0.000 0.435 76 E N 0.948 121.115 120.200 -0.055 0.000 2.077 76 E HA -0.216 4.147 4.350 0.021 0.000 0.193 76 E C 1.065 177.600 176.600 -0.108 0.000 0.989 76 E CA 1.553 57.910 56.400 -0.071 0.000 0.800 76 E CB 0.087 29.749 29.700 -0.063 0.000 0.746 76 E HN 0.218 nan 8.360 nan 0.000 0.452 77 D N 0.634 120.969 120.400 -0.109 0.000 2.123 77 D HA -0.166 4.487 4.640 0.021 0.000 0.196 77 D C 2.146 178.308 176.300 -0.230 0.000 0.992 77 D CA 0.814 54.708 54.000 -0.177 0.000 0.833 77 D CB -0.284 40.439 40.800 -0.127 0.000 0.954 77 D HN 0.259 nan 8.370 nan 0.000 0.455 78 L N 0.371 121.520 121.223 -0.122 0.000 2.046 78 L HA -0.138 4.215 4.340 0.021 0.000 0.208 78 L C 2.603 179.394 176.870 -0.132 0.000 1.077 78 L CA 1.125 55.916 54.840 -0.083 0.000 0.747 78 L CB -0.173 41.910 42.059 0.040 0.000 0.896 78 L HN -0.040 nan 8.230 nan 0.000 0.432 79 R N -0.881 119.548 120.500 -0.118 0.000 2.081 79 R HA -0.127 4.226 4.340 0.021 0.000 0.235 79 R C 2.257 178.433 176.300 -0.207 0.000 1.131 79 R CA 1.841 57.868 56.100 -0.122 0.000 0.960 79 R CB -0.706 29.543 30.300 -0.085 0.000 0.856 79 R HN 0.323 nan 8.270 nan 0.000 0.436 80 T N 1.713 116.089 114.554 -0.298 0.000 2.746 80 T HA -0.091 4.271 4.350 0.021 0.000 0.267 80 T C 1.878 176.145 174.700 -0.722 0.000 1.039 80 T CA 1.106 62.906 62.100 -0.500 0.000 1.142 80 T CB -0.136 68.383 68.868 -0.582 0.000 0.866 80 T HN 0.124 nan 8.240 nan 0.000 0.444 81 L N 0.390 121.214 121.223 -0.665 0.000 2.141 81 L HA 0.011 4.364 4.340 0.021 0.000 0.209 81 L C 2.388 179.089 176.870 -0.282 0.000 1.094 81 L CA 0.782 55.226 54.840 -0.660 0.000 0.763 81 L CB -0.622 40.800 42.059 -1.061 0.000 0.908 81 L HN 0.245 nan 8.230 nan 0.000 0.437 82 L N -0.597 120.495 121.223 -0.219 0.000 2.042 82 L HA -0.234 4.119 4.340 0.021 0.000 0.210 82 L C 2.877 179.726 176.870 -0.035 0.000 1.076 82 L CA 1.389 56.173 54.840 -0.094 0.000 0.749 82 L CB -0.565 41.440 42.059 -0.091 0.000 0.893 82 L HN 0.241 nan 8.230 nan 0.000 0.432 83 R N -0.998 119.454 120.500 -0.080 0.000 2.070 83 R HA -0.181 4.172 4.340 0.021 0.000 0.233 83 R C 2.354 178.700 176.300 0.077 0.000 1.137 83 R CA 1.476 57.574 56.100 -0.005 0.000 0.945 83 R CB -0.604 29.691 30.300 -0.008 0.000 0.845 83 R HN 0.245 nan 8.270 nan 0.000 0.430 84 Y N -0.374 119.822 120.300 -0.173 0.000 2.256 84 Y HA -0.194 4.368 4.550 0.021 0.000 0.288 84 Y C 1.628 177.293 175.900 -0.392 0.000 1.155 84 Y CA 0.686 58.594 58.100 -0.319 0.000 1.203 84 Y CB -0.599 37.587 38.460 -0.457 0.000 0.980 84 Y HN 0.118 nan 8.280 nan 0.000 0.530 85 Y N -0.125 120.249 120.300 0.124 0.000 2.485 85 Y HA 0.159 4.722 4.550 0.021 0.000 0.260 85 Y C 0.392 176.333 175.900 0.069 0.000 1.173 85 Y CA -0.625 57.538 58.100 0.105 0.000 1.252 85 Y CB -0.428 38.122 38.460 0.151 0.000 1.123 85 Y HN 0.079 nan 8.280 nan 0.000 0.524 86 N N 1.293 120.076 118.700 0.139 0.000 2.738 86 N HA -0.228 4.525 4.740 0.021 0.000 0.249 86 N C -0.659 174.910 175.510 0.098 0.000 1.047 86 N CA 0.738 53.843 53.050 0.093 0.000 0.707 86 N CB -1.349 37.184 38.487 0.077 0.000 0.937 86 N HN 0.540 nan 8.380 nan 0.000 0.545 87 Q N -0.008 119.850 119.800 0.095 0.000 2.226 87 Q HA 0.484 4.836 4.340 0.021 0.000 0.256 87 Q C 0.625 176.661 176.000 0.059 0.000 0.962 87 Q CA -0.633 55.220 55.803 0.083 0.000 0.887 87 Q CB 1.342 30.110 28.738 0.049 0.000 1.282 87 Q HN 0.384 nan 8.270 nan 0.000 0.449 88 S N 0.387 116.135 115.700 0.080 0.000 2.608 88 S HA 0.054 4.536 4.470 0.021 0.000 0.261 88 S C 0.466 175.115 174.600 0.081 0.000 1.314 88 S CA -0.318 57.924 58.200 0.071 0.000 0.992 88 S CB 0.774 64.016 63.200 0.070 0.000 0.935 88 S HN 0.697 nan 8.310 nan 0.000 0.564 89 E N 0.390 120.628 120.200 0.063 0.000 2.502 89 E HA 0.135 4.498 4.350 0.021 0.000 0.194 89 E C 1.657 178.306 176.600 0.081 0.000 1.062 89 E CA 0.384 56.823 56.400 0.065 0.000 0.867 89 E CB -0.145 29.578 29.700 0.040 0.000 0.888 89 E HN 0.757 nan 8.360 nan 0.000 0.510 90 A N 0.820 123.691 122.820 0.084 0.000 2.081 90 A HA 0.183 4.515 4.320 0.021 0.000 0.214 90 A C 1.285 178.906 177.584 0.061 0.000 1.158 90 A CA 0.601 52.676 52.037 0.063 0.000 0.724 90 A CB 0.173 19.201 19.000 0.047 0.000 0.826 90 A HN 0.212 nan 8.150 nan 0.000 0.463 91 G N -0.861 107.997 108.800 0.097 0.000 2.462 91 G HA2 0.430 4.403 3.960 0.021 0.000 0.319 91 G HA3 0.430 4.403 3.960 0.021 0.000 0.319 91 G C -0.223 174.648 174.900 -0.048 0.000 1.171 91 G CA 0.138 45.232 45.100 -0.009 0.000 0.920 91 G HN 0.196 nan 8.290 nan 0.000 0.499 92 S N -0.226 115.361 115.700 -0.188 0.000 2.523 92 S HA 0.452 4.935 4.470 0.021 0.000 0.275 92 S C -0.361 173.960 174.600 -0.465 0.000 1.281 92 S CA -0.623 57.474 58.200 -0.172 0.000 1.050 92 S CB 0.030 63.163 63.200 -0.112 0.000 0.937 92 S HN 0.548 nan 8.310 nan 0.000 0.492 93 H N 1.885 120.947 119.070 -0.014 0.000 2.894 93 H HA 0.489 5.057 4.556 0.021 0.000 0.368 93 H C -0.676 174.636 175.328 -0.028 0.000 1.181 93 H CA -0.635 55.369 56.048 -0.072 0.000 1.146 93 H CB 1.965 31.723 29.762 -0.007 0.000 1.839 93 H HN 0.529 nan 8.280 nan 0.000 0.557 94 T N 2.137 116.703 114.554 0.020 0.000 2.861 94 T HA 0.347 4.710 4.350 0.021 0.000 0.287 94 T C -0.804 173.983 174.700 0.145 0.000 1.003 94 T CA -0.640 61.495 62.100 0.059 0.000 0.977 94 T CB 1.575 70.440 68.868 -0.006 0.000 0.996 94 T HN 0.171 nan 8.240 nan 0.000 0.448 95 L N 3.314 124.659 121.223 0.203 0.000 2.376 95 L HA 0.559 4.911 4.340 0.021 0.000 0.275 95 L C -0.915 176.091 176.870 0.227 0.000 0.987 95 L CA -0.202 54.783 54.840 0.242 0.000 0.828 95 L CB 1.707 43.900 42.059 0.224 0.000 1.249 95 L HN 0.644 nan 8.230 nan 0.000 0.409 96 Q N 3.992 123.929 119.800 0.229 0.000 2.377 96 Q HA 0.519 4.872 4.340 0.021 0.000 0.271 96 Q C -1.149 174.982 176.000 0.218 0.000 1.077 96 Q CA -0.625 55.311 55.803 0.221 0.000 0.820 96 Q CB 2.683 31.531 28.738 0.183 0.000 1.347 96 Q HN 0.678 nan 8.270 nan 0.000 0.444 97 N N 2.196 121.009 118.700 0.189 0.000 2.336 97 N HA 0.406 5.158 4.740 0.021 0.000 0.290 97 N C -1.680 173.895 175.510 0.109 0.000 1.058 97 N CA -0.349 52.701 53.050 0.001 0.000 0.865 97 N CB 1.387 39.803 38.487 -0.119 0.000 1.581 97 N HN 0.414 nan 8.380 nan 0.000 0.480 98 M N 4.431 123.992 119.600 -0.064 0.000 2.321 98 M HA 0.364 4.856 4.480 0.021 0.000 0.315 98 M C -1.879 174.387 176.300 -0.056 0.000 1.052 98 M CA -0.462 54.731 55.300 -0.178 0.000 0.936 98 M CB 1.054 33.471 32.600 -0.305 0.000 1.639 98 M HN 0.677 nan 8.290 nan 0.000 0.433 99 Y N 1.963 122.254 120.300 -0.015 0.000 2.615 99 Y HA 0.935 5.497 4.550 0.020 0.000 0.341 99 Y C -0.456 175.588 175.900 0.239 0.000 1.089 99 Y CA -0.375 57.825 58.100 0.167 0.000 1.049 99 Y CB 1.195 39.835 38.460 0.300 0.000 1.296 99 Y HN 0.950 nan 8.280 nan 0.000 0.470 100 G N -0.589 108.570 108.800 0.597 0.000 2.345 100 G HA2 0.428 4.401 3.960 0.021 0.000 0.285 100 G HA3 0.428 4.401 3.960 0.021 0.000 0.285 100 G C -1.699 173.493 174.900 0.486 0.000 1.297 100 G CA -0.468 44.942 45.100 0.517 0.000 0.875 100 G HN 1.649 nan 8.290 nan 0.000 0.506 101 c N -0.824 117.995 118.600 0.366 0.000 2.698 101 c HA 0.871 5.454 4.570 0.021 0.000 0.309 101 c C -1.339 172.903 174.090 0.253 0.000 1.186 101 c CA -1.263 55.232 56.329 0.277 0.000 1.474 101 c CB 1.585 44.196 42.510 0.168 0.000 2.020 101 c HN 0.709 nan 8.230 nan 0.000 0.474 102 D N 1.483 122.016 120.400 0.221 0.000 2.256 102 D HA 0.674 5.326 4.640 0.021 0.000 0.246 102 D C -0.069 176.293 176.300 0.103 0.000 1.042 102 D CA -0.041 54.065 54.000 0.176 0.000 0.841 102 D CB 2.120 43.034 40.800 0.190 0.000 1.223 102 D HN 0.940 nan 8.370 nan 0.000 0.470 103 V N -1.142 118.831 119.914 0.098 0.000 3.040 103 V HA 0.993 5.126 4.120 0.021 0.000 0.312 103 V C 0.344 176.472 176.094 0.056 0.000 1.115 103 V CA -0.741 61.600 62.300 0.069 0.000 0.998 103 V CB 1.686 33.553 31.823 0.074 0.000 1.042 103 V HN 0.492 nan 8.190 nan 0.000 0.433 104 G N 0.796 109.617 108.800 0.035 0.000 2.583 104 G HA2 0.630 4.603 3.960 0.021 0.000 0.280 104 G HA3 0.630 4.603 3.960 0.021 0.000 0.280 104 G C -2.101 172.825 174.900 0.043 0.000 1.376 104 G CA -1.125 43.986 45.100 0.018 0.000 1.043 104 G HN 0.600 nan 8.290 nan 0.000 0.538 105 P HA -0.070 nan 4.420 nan 0.000 0.214 105 P C 1.349 178.667 177.300 0.030 0.000 1.163 105 P CA 1.681 64.806 63.100 0.041 0.000 0.883 105 P CB -0.035 31.676 31.700 0.019 0.000 0.788 106 D N -0.849 119.559 120.400 0.014 0.000 2.362 106 D HA -0.119 4.533 4.640 0.021 0.000 0.215 106 D C 1.387 177.692 176.300 0.008 0.000 0.978 106 D CA 1.471 55.474 54.000 0.005 0.000 0.921 106 D CB -1.446 39.353 40.800 -0.003 0.000 0.895 106 D HN 0.341 nan 8.370 nan 0.000 0.494 107 G N -0.302 108.512 108.800 0.025 0.000 2.143 107 G HA2 -0.372 3.601 3.960 0.021 0.000 0.249 107 G HA3 -0.372 3.601 3.960 0.021 0.000 0.249 107 G C 0.302 175.210 174.900 0.013 0.000 0.981 107 G CA 0.130 45.246 45.100 0.028 0.000 0.665 107 G HN 0.632 nan 8.290 nan 0.000 0.528 108 R N -0.189 120.315 120.500 0.008 0.000 2.490 108 R HA 0.589 4.942 4.340 0.021 0.000 0.280 108 R C 0.768 177.071 176.300 0.004 0.000 1.077 108 R CA -0.805 55.294 56.100 -0.002 0.000 1.065 108 R CB 0.295 30.591 30.300 -0.007 0.000 1.003 108 R HN 0.439 nan 8.270 nan 0.000 0.470 109 L N 4.942 126.163 121.223 -0.004 0.000 2.601 109 L HA -0.048 4.304 4.340 0.021 0.000 0.277 109 L C 0.202 177.070 176.870 -0.004 0.000 1.219 109 L CA 0.862 55.702 54.840 -0.001 0.000 0.915 109 L CB 0.336 42.386 42.059 -0.016 0.000 1.160 109 L HN 0.747 nan 8.230 nan 0.000 0.494 110 L N 4.285 125.511 121.223 0.005 0.000 2.316 110 L HA 0.257 4.610 4.340 0.021 0.000 0.207 110 L C 0.766 177.615 176.870 -0.034 0.000 1.070 110 L CA 0.462 55.299 54.840 -0.005 0.000 0.820 110 L CB -0.220 41.847 42.059 0.015 0.000 0.992 110 L HN 0.881 nan 8.230 nan 0.000 0.466 111 R N -1.016 119.454 120.500 -0.049 0.000 2.825 111 R HA 0.454 4.806 4.340 0.021 0.000 0.274 111 R C -1.302 174.876 176.300 -0.204 0.000 1.026 111 R CA -0.206 55.800 56.100 -0.157 0.000 0.867 111 R CB 0.605 30.753 30.300 -0.253 0.000 1.268 111 R HN -0.069 nan 8.270 nan 0.000 0.491 112 G N 0.985 109.614 108.800 -0.285 0.000 2.511 112 G HA2 0.715 4.688 3.960 0.021 0.000 0.318 112 G HA3 0.715 4.688 3.960 0.021 0.000 0.318 112 G C -1.756 172.903 174.900 -0.402 0.000 1.210 112 G CA -0.686 44.306 45.100 -0.180 0.000 0.969 112 G HN 0.368 nan 8.290 nan 0.000 0.484 113 Y N -0.543 119.861 120.300 0.173 0.000 2.524 113 Y HA 0.579 5.142 4.550 0.021 0.000 0.347 113 Y C -0.322 175.767 175.900 0.316 0.000 1.005 113 Y CA -0.993 57.222 58.100 0.192 0.000 1.025 113 Y CB 2.811 41.358 38.460 0.145 0.000 1.275 113 Y HN 0.636 nan 8.280 nan 0.000 0.460 114 H N 3.232 122.514 119.070 0.354 0.000 3.287 114 H HA 0.280 4.849 4.556 0.021 0.000 0.330 114 H C -1.883 173.667 175.328 0.369 0.000 1.064 114 H CA -0.492 55.762 56.048 0.343 0.000 1.544 114 H CB 1.488 31.421 29.762 0.285 0.000 1.918 114 H HN 0.951 nan 8.280 nan 0.000 0.477 115 Q N 3.926 123.711 119.800 -0.025 0.000 2.462 115 Q HA 0.452 4.804 4.340 0.021 0.000 0.285 115 Q C -1.693 174.216 176.000 -0.152 0.000 1.035 115 Q CA -1.109 54.791 55.803 0.160 0.000 0.799 115 Q CB 2.819 31.707 28.738 0.249 0.000 1.452 115 Q HN 0.590 nan 8.270 nan 0.000 0.404 116 H N -0.493 118.736 119.070 0.266 0.000 2.895 116 H HA 0.866 5.434 4.556 0.021 0.000 0.373 116 H C -1.368 174.140 175.328 0.300 0.000 1.174 116 H CA -0.357 55.852 56.048 0.267 0.000 1.144 116 H CB 2.371 32.337 29.762 0.341 0.000 1.793 116 H HN 0.887 nan 8.280 nan 0.000 0.551 117 A N 1.604 124.647 122.820 0.371 0.000 2.414 117 A HA 0.568 4.900 4.320 0.021 0.000 0.306 117 A C -2.025 175.738 177.584 0.299 0.000 1.054 117 A CA -0.667 51.560 52.037 0.317 0.000 0.724 117 A CB 1.207 20.335 19.000 0.214 0.000 1.267 117 A HN 0.590 nan 8.150 nan 0.000 0.418 118 Y N 1.434 121.805 120.300 0.119 0.000 2.331 118 Y HA 0.444 5.007 4.550 0.021 0.000 0.334 118 Y C -0.217 175.691 175.900 0.014 0.000 0.960 118 Y CA -0.853 57.254 58.100 0.012 0.000 1.130 118 Y CB 1.166 39.563 38.460 -0.104 0.000 1.164 118 Y HN 0.884 nan 8.280 nan 0.000 0.458 119 D N 4.530 124.676 120.400 -0.422 0.000 2.708 119 D HA -0.186 4.467 4.640 0.021 0.000 0.236 119 D C 1.158 177.370 176.300 -0.147 0.000 1.146 119 D CA 1.925 55.705 54.000 -0.368 0.000 0.662 119 D CB -1.173 39.293 40.800 -0.557 0.000 1.059 119 D HN 1.275 nan 8.370 nan 0.000 0.428 120 G N -0.785 107.986 108.800 -0.048 0.000 2.179 120 G HA2 -0.365 3.607 3.960 0.021 0.000 0.260 120 G HA3 -0.365 3.607 3.960 0.021 0.000 0.260 120 G C 0.248 175.171 174.900 0.039 0.000 0.977 120 G CA 0.800 45.901 45.100 0.003 0.000 0.641 120 G HN 0.498 nan 8.290 nan 0.000 0.533 121 K N 0.911 121.348 120.400 0.062 0.000 2.207 121 K HA 0.404 4.736 4.320 0.021 0.000 0.255 121 K C -0.428 176.280 176.600 0.179 0.000 0.941 121 K CA -1.011 55.336 56.287 0.100 0.000 0.825 121 K CB 1.396 33.946 32.500 0.083 0.000 1.119 121 K HN 0.108 nan 8.250 nan 0.000 0.430 122 D N 1.578 122.081 120.400 0.171 0.000 2.571 122 D HA -0.127 4.525 4.640 0.021 0.000 0.231 122 D C -0.116 176.352 176.300 0.281 0.000 1.133 122 D CA 1.071 55.200 54.000 0.216 0.000 0.862 122 D CB 0.550 41.448 40.800 0.165 0.000 1.179 122 D HN 0.534 nan 8.370 nan 0.000 0.474 123 Y N 2.868 123.287 120.300 0.199 0.000 2.808 123 Y HA 0.362 4.924 4.550 0.021 0.000 0.244 123 Y C 0.137 176.127 175.900 0.151 0.000 1.033 123 Y CA 0.061 58.276 58.100 0.192 0.000 1.415 123 Y CB 0.681 39.272 38.460 0.217 0.000 1.420 123 Y HN 0.398 nan 8.280 nan 0.000 0.484 124 I N 0.920 121.611 120.570 0.201 0.000 2.722 124 I HA 0.669 4.851 4.170 0.021 0.000 0.295 124 I C -1.802 174.600 176.117 0.476 0.000 1.161 124 I CA -1.037 60.361 61.300 0.164 0.000 1.032 124 I CB 2.032 39.961 38.000 -0.117 0.000 1.244 124 I HN 0.210 nan 8.210 nan 0.000 0.421 125 A N 6.533 129.662 122.820 0.514 0.000 2.422 125 A HA 0.642 4.975 4.320 0.021 0.000 0.302 125 A C -1.525 176.420 177.584 0.601 0.000 1.041 125 A CA -0.535 51.826 52.037 0.540 0.000 0.708 125 A CB 1.586 20.791 19.000 0.342 0.000 1.257 125 A HN 0.634 nan 8.150 nan 0.000 0.414 126 L N 2.361 123.880 121.223 0.493 0.000 2.410 126 L HA 0.227 4.580 4.340 0.021 0.000 0.273 126 L C 0.151 177.009 176.870 -0.021 0.000 1.152 126 L CA 0.120 54.916 54.840 -0.073 0.000 0.855 126 L CB -0.058 41.908 42.059 -0.156 0.000 1.129 126 L HN 0.716 nan 8.230 nan 0.000 0.463 127 N N 3.064 121.690 118.700 -0.124 0.000 2.354 127 N HA -0.020 4.733 4.740 0.021 0.000 0.246 127 N C 0.785 176.236 175.510 -0.099 0.000 1.285 127 N CA -0.069 52.943 53.050 -0.063 0.000 0.925 127 N CB 0.452 38.900 38.487 -0.065 0.000 1.174 127 N HN 0.722 nan 8.380 nan 0.000 0.478 128 E N 0.303 120.456 120.200 -0.077 0.000 2.209 128 E HA -0.239 4.123 4.350 0.021 0.000 0.196 128 E C 0.381 176.916 176.600 -0.109 0.000 0.993 128 E CA 1.355 57.690 56.400 -0.108 0.000 0.819 128 E CB 0.042 29.692 29.700 -0.084 0.000 0.745 128 E HN 0.578 nan 8.360 nan 0.000 0.477 129 D N 0.453 120.794 120.400 -0.098 0.000 2.309 129 D HA -0.220 4.433 4.640 0.021 0.000 0.212 129 D C 1.123 177.351 176.300 -0.120 0.000 0.968 129 D CA 0.823 54.765 54.000 -0.096 0.000 0.882 129 D CB -0.480 40.270 40.800 -0.084 0.000 0.918 129 D HN 0.433 nan 8.370 nan 0.000 0.503 130 L N -0.579 120.549 121.223 -0.158 0.000 4.040 130 L HA -0.262 4.090 4.340 0.021 0.000 0.410 130 L C 0.761 177.503 176.870 -0.213 0.000 1.187 130 L CA 0.634 55.365 54.840 -0.182 0.000 0.956 130 L CB -2.678 39.310 42.059 -0.119 0.000 2.022 130 L HN 0.415 nan 8.230 nan 0.000 0.897 131 S N -3.523 112.031 115.700 -0.244 0.000 2.617 131 S HA 0.272 4.755 4.470 0.021 0.000 0.278 131 S C 0.368 174.814 174.600 -0.256 0.000 1.082 131 S CA 0.310 58.388 58.200 -0.204 0.000 1.228 131 S CB 0.992 64.128 63.200 -0.107 0.000 1.130 131 S HN 0.536 nan 8.310 nan 0.000 0.621 132 S N -0.437 115.061 115.700 -0.337 0.000 2.661 132 S HA 0.832 5.315 4.470 0.021 0.000 0.285 132 S C -1.768 172.571 174.600 -0.435 0.000 1.138 132 S CA -0.923 57.114 58.200 -0.272 0.000 0.855 132 S CB 0.760 63.916 63.200 -0.073 0.000 1.136 132 S HN 0.455 nan 8.310 nan 0.000 0.484 133 W N 0.160 121.510 121.300 0.083 0.000 2.761 133 W HA 0.599 5.271 4.660 0.020 0.000 0.340 133 W C -0.516 176.042 176.519 0.065 0.000 1.072 133 W CA -0.593 56.814 57.345 0.103 0.000 1.215 133 W CB 2.173 31.703 29.460 0.116 0.000 1.420 133 W HN 0.579 nan 8.180 nan 0.000 0.519 134 T N 2.577 117.324 114.554 0.321 0.000 2.770 134 T HA 0.600 4.963 4.350 0.021 0.000 0.297 134 T C -0.221 174.577 174.700 0.164 0.000 0.997 134 T CA -0.407 61.810 62.100 0.195 0.000 0.949 134 T CB 0.524 69.481 68.868 0.148 0.000 0.941 134 T HN 0.474 nan 8.240 nan 0.000 0.457 135 A N 2.288 125.147 122.820 0.065 0.000 2.290 135 A HA 0.744 5.076 4.320 0.021 0.000 0.310 135 A C 1.330 178.880 177.584 -0.056 0.000 1.202 135 A CA -0.585 51.408 52.037 -0.073 0.000 0.837 135 A CB 0.530 19.440 19.000 -0.150 0.000 1.139 135 A HN 0.932 nan 8.150 nan 0.000 0.509 136 A N 1.997 124.771 122.820 -0.077 0.000 2.067 136 A HA 0.336 4.669 4.320 0.021 0.000 0.217 136 A C 0.598 178.185 177.584 0.005 0.000 1.156 136 A CA 1.660 53.698 52.037 0.001 0.000 0.683 136 A CB -0.354 18.679 19.000 0.056 0.000 0.808 136 A HN 1.000 nan 8.150 nan 0.000 0.455 137 D N -5.035 115.340 120.400 -0.042 0.000 2.713 137 D HA 0.193 4.846 4.640 0.021 0.000 0.306 137 D C 0.521 176.767 176.300 -0.091 0.000 1.299 137 D CA 0.261 54.255 54.000 -0.009 0.000 0.823 137 D CB -0.161 40.703 40.800 0.107 0.000 1.353 137 D HN -0.031 nan 8.370 nan 0.000 0.447 138 T N -3.029 111.477 114.554 -0.081 0.000 2.962 138 T HA 0.064 4.427 4.350 0.021 0.000 0.270 138 T C 1.832 176.379 174.700 -0.255 0.000 1.088 138 T CA 1.349 63.361 62.100 -0.146 0.000 1.127 138 T CB -0.542 68.257 68.868 -0.116 0.000 0.883 138 T HN 0.591 nan 8.240 nan 0.000 0.493 139 A N 2.031 124.682 122.820 -0.282 0.000 1.855 139 A HA 0.386 4.719 4.320 0.021 0.000 0.215 139 A C 2.842 180.211 177.584 -0.359 0.000 1.191 139 A CA 1.672 53.456 52.037 -0.423 0.000 0.613 139 A CB -1.446 17.180 19.000 -0.624 0.000 0.829 139 A HN 0.735 nan 8.150 nan 0.000 0.442 140 A N -0.775 121.797 122.820 -0.413 0.000 2.019 140 A HA -0.199 4.134 4.320 0.021 0.000 0.219 140 A C 2.051 179.322 177.584 -0.523 0.000 1.164 140 A CA 1.618 53.178 52.037 -0.795 0.000 0.644 140 A CB -0.549 17.789 19.000 -1.104 0.000 0.805 140 A HN 0.677 nan 8.150 nan 0.000 0.449 141 Q N -0.611 118.970 119.800 -0.366 0.000 2.170 141 Q HA -0.120 4.232 4.340 0.021 0.000 0.203 141 Q C 1.812 177.616 176.000 -0.325 0.000 0.976 141 Q CA 1.081 56.711 55.803 -0.288 0.000 0.858 141 Q CB -0.225 28.390 28.738 -0.204 0.000 0.907 141 Q HN 0.622 nan 8.270 nan 0.000 0.433 142 I N 0.299 120.624 120.570 -0.409 0.000 2.252 142 I HA -0.206 3.977 4.170 0.021 0.000 0.245 142 I C 2.100 177.989 176.117 -0.380 0.000 1.102 142 I CA 1.438 62.478 61.300 -0.434 0.000 1.385 142 I CB -1.476 36.083 38.000 -0.735 0.000 1.064 142 I HN 0.180 nan 8.210 nan 0.000 0.414 143 T N 0.536 114.843 114.554 -0.413 0.000 2.708 143 T HA -0.260 4.102 4.350 0.021 0.000 0.266 143 T C 1.877 176.088 174.700 -0.816 0.000 1.037 143 T CA 1.645 63.367 62.100 -0.629 0.000 1.146 143 T CB -0.269 68.162 68.868 -0.728 0.000 0.865 143 T HN 0.384 nan 8.240 nan 0.000 0.435 144 Q N 0.761 120.172 119.800 -0.649 0.000 2.077 144 Q HA -0.186 4.166 4.340 0.021 0.000 0.206 144 Q C 2.441 178.276 176.000 -0.275 0.000 0.989 144 Q CA 1.510 57.007 55.803 -0.511 0.000 0.853 144 Q CB -0.049 28.512 28.738 -0.294 0.000 0.907 144 Q HN 0.462 nan 8.270 nan 0.000 0.418 145 R N 0.023 120.395 120.500 -0.213 0.000 2.081 145 R HA -0.109 4.244 4.340 0.021 0.000 0.235 145 R C 2.439 178.700 176.300 -0.065 0.000 1.131 145 R CA 1.655 57.689 56.100 -0.109 0.000 0.960 145 R CB -0.106 30.125 30.300 -0.116 0.000 0.856 145 R HN 0.196 nan 8.270 nan 0.000 0.436 146 K N -0.577 119.762 120.400 -0.101 0.000 2.057 146 K HA -0.151 4.181 4.320 0.021 0.000 0.206 146 K C 1.801 178.508 176.600 0.178 0.000 1.050 146 K CA 1.160 57.455 56.287 0.014 0.000 0.935 146 K CB -0.047 32.454 32.500 0.001 0.000 0.715 146 K HN 0.238 nan 8.250 nan 0.000 0.439 147 W N 1.797 122.987 121.300 -0.184 0.000 2.467 147 W HA -0.012 4.661 4.660 0.022 0.000 0.275 147 W C 1.743 178.251 176.519 -0.017 0.000 1.239 147 W CA 0.319 57.554 57.345 -0.184 0.000 1.266 147 W CB -0.597 28.551 29.460 -0.520 0.000 1.112 147 W HN 0.203 nan 8.180 nan 0.000 0.576 148 E N 0.097 120.424 120.200 0.211 0.000 2.072 148 E HA -0.135 4.227 4.350 0.021 0.000 0.191 148 E C 2.352 179.034 176.600 0.137 0.000 0.985 148 E CA 1.488 58.015 56.400 0.212 0.000 0.801 148 E CB -0.400 29.397 29.700 0.162 0.000 0.750 148 E HN 0.101 nan 8.360 nan 0.000 0.452 149 A N 1.242 124.120 122.820 0.097 0.000 1.933 149 A HA -0.065 4.267 4.320 0.021 0.000 0.218 149 A C 2.236 179.860 177.584 0.066 0.000 1.175 149 A CA 1.612 53.689 52.037 0.066 0.000 0.628 149 A CB -0.367 18.660 19.000 0.044 0.000 0.814 149 A HN 0.268 nan 8.150 nan 0.000 0.444 150 A N -1.639 121.230 122.820 0.082 0.000 2.275 150 A HA 0.341 4.673 4.320 0.021 0.000 0.212 150 A C 1.003 178.613 177.584 0.043 0.000 1.201 150 A CA 0.274 52.342 52.037 0.051 0.000 0.843 150 A CB -0.316 18.709 19.000 0.041 0.000 0.873 150 A HN 0.463 nan 8.150 nan 0.000 0.492 151 R N -1.438 119.111 120.500 0.082 0.000 3.333 151 R HA -0.161 4.192 4.340 0.021 0.000 0.256 151 R C 0.649 176.984 176.300 0.058 0.000 1.010 151 R CA 0.454 56.602 56.100 0.080 0.000 0.680 151 R CB -2.399 27.927 30.300 0.043 0.000 1.102 151 R HN 0.338 nan 8.270 nan 0.000 0.440 152 V N -0.378 119.585 119.914 0.081 0.000 2.427 152 V HA -0.288 3.845 4.120 0.021 0.000 0.248 152 V C 2.645 178.787 176.094 0.080 0.000 1.051 152 V CA 2.291 64.581 62.300 -0.016 0.000 1.048 152 V CB -0.439 31.229 31.823 -0.259 0.000 0.666 152 V HN 0.696 nan 8.190 nan 0.000 0.456 153 A N -0.202 122.767 122.820 0.248 0.000 1.908 153 A HA -0.292 4.040 4.320 0.021 0.000 0.218 153 A C 2.167 179.721 177.584 -0.050 0.000 1.181 153 A CA 2.132 54.179 52.037 0.015 0.000 0.627 153 A CB -0.511 18.400 19.000 -0.147 0.000 0.818 153 A HN 0.628 nan 8.150 nan 0.000 0.445 154 E N -0.475 119.719 120.200 -0.011 0.000 2.077 154 E HA -0.240 4.123 4.350 0.021 0.000 0.193 154 E C 2.319 178.901 176.600 -0.030 0.000 0.989 154 E CA 1.476 57.862 56.400 -0.023 0.000 0.800 154 E CB -0.193 29.502 29.700 -0.007 0.000 0.746 154 E HN 0.769 nan 8.360 nan 0.000 0.452 155 Q N 0.325 120.099 119.800 -0.042 0.000 2.050 155 Q HA -0.152 4.200 4.340 0.021 0.000 0.202 155 Q C 2.358 178.328 176.000 -0.051 0.000 0.980 155 Q CA 1.083 56.853 55.803 -0.055 0.000 0.840 155 Q CB -0.128 28.550 28.738 -0.099 0.000 0.898 155 Q HN 0.302 nan 8.270 nan 0.000 0.424 156 L N 0.298 121.465 121.223 -0.093 0.000 2.046 156 L HA -0.187 4.166 4.340 0.021 0.000 0.208 156 L C 2.709 179.588 176.870 0.014 0.000 1.077 156 L CA 1.217 56.010 54.840 -0.078 0.000 0.747 156 L CB -0.444 41.501 42.059 -0.189 0.000 0.896 156 L HN 0.198 nan 8.230 nan 0.000 0.432 157 R N 0.496 120.978 120.500 -0.030 0.000 2.083 157 R HA -0.213 4.140 4.340 0.021 0.000 0.237 157 R C 2.322 178.624 176.300 0.003 0.000 1.137 157 R CA 1.620 57.706 56.100 -0.024 0.000 0.951 157 R CB -0.291 29.979 30.300 -0.051 0.000 0.851 157 R HN 0.339 nan 8.270 nan 0.000 0.434 158 A N 0.124 122.952 122.820 0.013 0.000 1.908 158 A HA -0.234 4.098 4.320 0.021 0.000 0.218 158 A C 2.052 179.668 177.584 0.052 0.000 1.181 158 A CA 1.484 53.533 52.037 0.020 0.000 0.627 158 A CB -0.922 18.089 19.000 0.019 0.000 0.818 158 A HN 0.666 nan 8.150 nan 0.000 0.445 159 Y N 0.350 120.641 120.300 -0.016 0.000 2.163 159 Y HA -0.093 4.469 4.550 0.020 0.000 0.288 159 Y C 1.913 177.852 175.900 0.064 0.000 1.136 159 Y CA 1.812 59.926 58.100 0.024 0.000 1.147 159 Y CB -0.303 38.152 38.460 -0.009 0.000 0.987 159 Y HN 0.192 nan 8.280 nan 0.000 0.509 160 L N 0.027 121.246 121.223 -0.007 0.000 2.093 160 L HA -0.155 4.197 4.340 0.021 0.000 0.208 160 L C 2.280 179.095 176.870 -0.092 0.000 1.085 160 L CA 1.570 56.379 54.840 -0.052 0.000 0.755 160 L CB -0.444 41.675 42.059 0.100 0.000 0.904 160 L HN 0.255 nan 8.230 nan 0.000 0.435 161 E N -0.481 119.679 120.200 -0.067 0.000 2.299 161 E HA -0.037 4.326 4.350 0.021 0.000 0.193 161 E C 1.638 178.189 176.600 -0.081 0.000 0.998 161 E CA 0.656 57.019 56.400 -0.062 0.000 0.851 161 E CB 0.239 29.912 29.700 -0.045 0.000 0.795 161 E HN 0.547 nan 8.360 nan 0.000 0.492 162 G N 1.104 109.839 108.800 -0.108 0.000 2.508 162 G HA2 -0.081 3.892 3.960 0.021 0.000 0.217 162 G HA3 -0.081 3.892 3.960 0.021 0.000 0.217 162 G C 1.002 175.809 174.900 -0.156 0.000 2.004 162 G CA -0.111 44.924 45.100 -0.108 0.000 0.750 162 G HN -0.020 nan 8.290 nan 0.000 0.730 163 E N -0.076 120.027 120.200 -0.161 0.000 2.097 163 E HA -0.151 4.211 4.350 0.021 0.000 0.196 163 E C 2.276 178.794 176.600 -0.137 0.000 1.000 163 E CA 1.209 57.521 56.400 -0.146 0.000 0.804 163 E CB -0.716 29.040 29.700 0.093 0.000 0.740 163 E HN 0.335 nan 8.360 nan 0.000 0.454 164 c N 0.430 118.779 118.600 -0.417 0.000 2.413 164 c HA -0.144 4.439 4.570 0.021 0.000 0.276 164 c C 2.773 176.866 174.090 0.005 0.000 1.236 164 c CA 1.349 57.552 56.329 -0.210 0.000 1.735 164 c CB -0.951 41.346 42.510 -0.354 0.000 2.031 164 c HN 0.457 nan 8.230 nan 0.000 0.474 165 V N -0.468 119.407 119.914 -0.065 0.000 2.548 165 V HA -0.025 4.108 4.120 0.021 0.000 0.249 165 V C 2.340 178.391 176.094 -0.072 0.000 1.055 165 V CA 2.175 64.455 62.300 -0.034 0.000 1.065 165 V CB -0.875 30.924 31.823 -0.041 0.000 0.681 165 V HN 0.457 nan 8.190 nan 0.000 0.462 166 E N 0.058 120.177 120.200 -0.136 0.000 2.072 166 E HA -0.138 4.225 4.350 0.021 0.000 0.190 166 E C 1.813 178.243 176.600 -0.283 0.000 0.982 166 E CA 1.747 58.010 56.400 -0.229 0.000 0.803 166 E CB -0.470 29.042 29.700 -0.314 0.000 0.755 166 E HN 0.863 nan 8.360 nan 0.000 0.453 167 W N 0.896 122.065 121.300 -0.218 0.000 2.355 167 W HA -0.162 4.509 4.660 0.018 0.000 0.309 167 W C 2.263 178.402 176.519 -0.633 0.000 1.206 167 W CA 0.307 57.375 57.345 -0.461 0.000 1.284 167 W CB -0.479 28.816 29.460 -0.276 0.000 1.145 167 W HN 0.113 nan 8.180 nan 0.000 0.502 168 L N 1.953 123.146 121.223 -0.050 0.000 2.042 168 L HA -0.219 4.133 4.340 0.021 0.000 0.210 168 L C 2.510 179.313 176.870 -0.111 0.000 1.076 168 L CA 2.301 57.124 54.840 -0.029 0.000 0.749 168 L CB -1.043 41.054 42.059 0.063 0.000 0.893 168 L HN 0.079 nan 8.230 nan 0.000 0.432 169 R N -0.558 119.871 120.500 -0.118 0.000 2.083 169 R HA -0.203 4.150 4.340 0.021 0.000 0.237 169 R C 2.402 178.618 176.300 -0.141 0.000 1.137 169 R CA 1.802 57.828 56.100 -0.123 0.000 0.951 169 R CB -1.021 29.212 30.300 -0.112 0.000 0.851 169 R HN 0.363 nan 8.270 nan 0.000 0.434 170 R N -0.154 120.243 120.500 -0.173 0.000 2.083 170 R HA -0.177 4.176 4.340 0.021 0.000 0.237 170 R C 1.724 178.011 176.300 -0.022 0.000 1.137 170 R CA 1.716 57.748 56.100 -0.114 0.000 0.951 170 R CB -0.357 29.858 30.300 -0.141 0.000 0.851 170 R HN 0.311 nan 8.270 nan 0.000 0.434 171 Y N 0.971 121.227 120.300 -0.073 0.000 2.181 171 Y HA -0.149 4.412 4.550 0.019 0.000 0.288 171 Y C 2.219 177.782 175.900 -0.562 0.000 1.146 171 Y CA 0.793 58.711 58.100 -0.303 0.000 1.164 171 Y CB -0.726 37.504 38.460 -0.383 0.000 0.982 171 Y HN 0.065 nan 8.280 nan 0.000 0.515 172 L N -0.366 120.686 121.223 -0.285 0.000 2.083 172 L HA -0.215 4.138 4.340 0.021 0.000 0.209 172 L C 2.504 179.209 176.870 -0.276 0.000 1.083 172 L CA 1.775 56.390 54.840 -0.375 0.000 0.752 172 L CB -0.408 41.430 42.059 -0.369 0.000 0.899 172 L HN 0.132 nan 8.230 nan 0.000 0.433 173 E N 0.541 120.636 120.200 -0.174 0.000 2.047 173 E HA -0.188 4.174 4.350 0.021 0.000 0.191 173 E C 1.925 178.473 176.600 -0.087 0.000 0.987 173 E CA 1.415 57.751 56.400 -0.107 0.000 0.799 173 E CB -0.066 29.593 29.700 -0.067 0.000 0.752 173 E HN 0.289 nan 8.360 nan 0.000 0.449 174 N N -0.200 118.466 118.700 -0.057 0.000 2.223 174 N HA -0.054 4.698 4.740 0.021 0.000 0.185 174 N C 1.208 176.706 175.510 -0.020 0.000 1.016 174 N CA 1.404 54.471 53.050 0.028 0.000 0.863 174 N CB -0.360 38.224 38.487 0.163 0.000 0.983 174 N HN 0.278 nan 8.380 nan 0.000 0.429 175 G N 0.819 109.434 108.800 -0.308 0.000 3.609 175 G HA2 0.002 3.975 3.960 0.021 0.000 0.280 175 G HA3 0.002 3.975 3.960 0.021 0.000 0.280 175 G C 1.152 175.863 174.900 -0.314 0.000 1.155 175 G CA -0.289 44.498 45.100 -0.521 0.000 0.876 175 G HN 0.372 nan 8.290 nan 0.000 0.535 176 K N 0.311 120.607 120.400 -0.173 0.000 2.280 176 K HA -0.067 4.265 4.320 0.021 0.000 0.202 176 K C 1.680 178.244 176.600 -0.059 0.000 1.047 176 K CA 1.280 57.497 56.287 -0.116 0.000 0.942 176 K CB -0.026 32.429 32.500 -0.074 0.000 0.739 176 K HN 0.382 nan 8.250 nan 0.000 0.457 177 E N 1.325 121.507 120.200 -0.031 0.000 2.110 177 E HA -0.183 4.179 4.350 0.021 0.000 0.193 177 E C 1.473 178.072 176.600 -0.002 0.000 0.988 177 E CA 2.033 58.433 56.400 0.000 0.000 0.804 177 E CB 0.112 29.827 29.700 0.025 0.000 0.745 177 E HN 0.629 nan 8.360 nan 0.000 0.458 178 T N -1.982 112.559 114.554 -0.021 0.000 3.114 178 T HA 0.113 4.476 4.350 0.021 0.000 0.240 178 T C 2.048 176.714 174.700 -0.056 0.000 0.983 178 T CA -0.014 62.064 62.100 -0.037 0.000 1.151 178 T CB -0.527 68.344 68.868 0.005 0.000 0.974 178 T HN 0.081 nan 8.240 nan 0.000 0.442 179 L N 0.913 122.079 121.223 -0.095 0.000 2.191 179 L HA 0.032 4.384 4.340 0.021 0.000 0.212 179 L C 2.297 179.212 176.870 0.076 0.000 1.103 179 L CA 1.283 56.093 54.840 -0.051 0.000 0.769 179 L CB -0.577 41.305 42.059 -0.294 0.000 0.908 179 L HN 0.367 nan 8.230 nan 0.000 0.438 180 Q N -0.291 119.524 119.800 0.027 0.000 2.189 180 Q HA 0.166 4.519 4.340 0.021 0.000 0.221 180 Q C 0.117 176.187 176.000 0.117 0.000 0.848 180 Q CA -0.103 55.758 55.803 0.097 0.000 1.007 180 Q CB 0.658 29.409 28.738 0.022 0.000 1.116 180 Q HN 0.244 nan 8.270 nan 0.000 0.481 181 R N 0.823 121.403 120.500 0.134 0.000 2.437 181 R HA 0.594 4.947 4.340 0.021 0.000 0.310 181 R C -1.331 175.120 176.300 0.250 0.000 0.955 181 R CA -0.249 55.937 56.100 0.143 0.000 0.851 181 R CB 1.260 31.612 30.300 0.087 0.000 1.161 181 R HN 0.078 nan 8.270 nan 0.000 0.446 182 A N 3.885 126.856 122.820 0.252 0.000 2.290 182 A HA 0.311 4.644 4.320 0.021 0.000 0.310 182 A C -0.957 176.815 177.584 0.313 0.000 1.202 182 A CA -0.655 51.589 52.037 0.345 0.000 0.837 182 A CB 0.732 19.891 19.000 0.264 0.000 1.139 182 A HN 0.716 nan 8.150 nan 0.000 0.509 183 D N 4.437 125.061 120.400 0.374 0.000 2.329 183 D HA 0.385 5.037 4.640 0.021 0.000 0.232 183 D C -2.406 174.027 176.300 0.222 0.000 1.088 183 D CA -1.020 53.136 54.000 0.260 0.000 0.835 183 D CB 1.598 42.542 40.800 0.242 0.000 1.078 183 D HN 0.322 nan 8.370 nan 0.000 0.495 184 P HA 0.187 nan 4.420 nan 0.000 0.274 184 P C -2.616 174.684 177.300 -0.000 0.000 1.237 184 P CA -1.343 61.785 63.100 0.046 0.000 0.793 184 P CB 0.086 31.840 31.700 0.091 0.000 0.977 185 P HA 0.161 nan 4.420 nan 0.000 0.271 185 P C -0.593 176.762 177.300 0.092 0.000 1.216 185 P CA 0.038 63.169 63.100 0.051 0.000 0.776 185 P CB 0.548 32.167 31.700 -0.135 0.000 0.881 186 K N 1.634 122.127 120.400 0.156 0.000 2.248 186 K HA 0.397 4.729 4.320 0.021 0.000 0.281 186 K C 0.480 177.203 176.600 0.204 0.000 1.054 186 K CA -0.326 56.048 56.287 0.144 0.000 0.903 186 K CB 0.488 33.063 32.500 0.126 0.000 1.077 186 K HN 0.482 nan 8.250 nan 0.000 0.474 187 T N 0.343 115.007 114.554 0.183 0.000 2.887 187 T HA 0.506 4.868 4.350 0.021 0.000 0.288 187 T C -0.598 174.276 174.700 0.290 0.000 1.021 187 T CA -0.939 61.287 62.100 0.211 0.000 1.000 187 T CB 1.361 70.288 68.868 0.099 0.000 1.034 187 T HN 0.798 nan 8.240 nan 0.000 0.467 188 H N -0.718 118.461 119.070 0.182 0.000 3.003 188 H HA 0.618 5.186 4.556 0.021 0.000 0.327 188 H C -2.149 173.373 175.328 0.324 0.000 1.353 188 H CA -0.989 55.167 56.048 0.180 0.000 1.142 188 H CB 1.004 30.824 29.762 0.096 0.000 1.864 188 H HN 0.568 nan 8.280 nan 0.000 0.529 189 V N 2.030 122.132 119.914 0.313 0.000 2.495 189 V HA 0.448 4.581 4.120 0.021 0.000 0.298 189 V C 0.398 176.759 176.094 0.445 0.000 1.031 189 V CA -0.205 62.318 62.300 0.372 0.000 0.871 189 V CB 1.442 33.532 31.823 0.443 0.000 0.988 189 V HN 1.038 nan 8.190 nan 0.000 0.432 190 T N 0.467 115.251 114.554 0.382 0.000 2.940 190 T HA 0.577 4.939 4.350 0.021 0.000 0.288 190 T C -0.772 173.818 174.700 -0.185 0.000 1.033 190 T CA -0.653 61.577 62.100 0.217 0.000 1.033 190 T CB 1.995 71.084 68.868 0.368 0.000 1.079 190 T HN 0.735 nan 8.240 nan 0.000 0.496 191 H N 0.887 119.540 119.070 -0.694 0.000 2.609 191 H HA 0.318 4.887 4.556 0.021 0.000 0.344 191 H C -1.254 173.510 175.328 -0.940 0.000 1.040 191 H CA -0.578 54.919 56.048 -0.918 0.000 1.216 191 H CB 1.159 30.101 29.762 -1.367 0.000 1.529 191 H HN 0.780 nan 8.280 nan 0.000 0.519 192 H N 5.432 124.198 119.070 -0.506 0.000 3.036 192 H HA 0.212 4.780 4.556 0.021 0.000 0.295 192 H C -2.645 172.456 175.328 -0.379 0.000 1.124 192 H CA -1.740 54.129 56.048 -0.299 0.000 1.507 192 H CB 1.481 31.106 29.762 -0.228 0.000 1.591 192 H HN 0.436 nan 8.280 nan 0.000 0.510 193 P HA 0.009 nan 4.420 nan 0.000 0.262 193 P C 0.726 177.950 177.300 -0.127 0.000 1.182 193 P CA 0.442 63.436 63.100 -0.178 0.000 0.761 193 P CB 1.108 32.770 31.700 -0.064 0.000 0.795 194 I N 0.601 121.087 120.570 -0.141 0.000 3.039 194 I HA 0.024 4.206 4.170 0.021 0.000 0.270 194 I C 1.088 177.147 176.117 -0.097 0.000 1.150 194 I CA 0.793 62.029 61.300 -0.107 0.000 1.448 194 I CB 0.155 38.089 38.000 -0.110 0.000 1.197 194 I HN 0.432 nan 8.210 nan 0.000 0.450 195 S N -1.425 114.198 115.700 -0.128 0.000 2.727 195 S HA 0.248 4.731 4.470 0.021 0.000 0.278 195 S C -0.284 174.148 174.600 -0.280 0.000 1.186 195 S CA -0.687 57.401 58.200 -0.187 0.000 0.836 195 S CB 1.102 64.195 63.200 -0.178 0.000 1.186 195 S HN -0.050 nan 8.310 nan 0.000 0.499 196 D N 0.500 120.616 120.400 -0.475 0.000 2.263 196 D HA -0.022 4.631 4.640 0.021 0.000 0.208 196 D C 1.193 177.275 176.300 -0.364 0.000 0.971 196 D CA 1.421 55.162 54.000 -0.431 0.000 0.867 196 D CB -0.251 40.276 40.800 -0.455 0.000 0.929 196 D HN 0.609 nan 8.370 nan 0.000 0.492 197 H N -0.368 118.688 119.070 -0.024 0.000 2.648 197 H HA 0.250 4.818 4.556 0.021 0.000 0.265 197 H C 0.575 175.878 175.328 -0.043 0.000 0.961 197 H CA 0.328 56.362 56.048 -0.024 0.000 1.185 197 H CB 0.811 30.559 29.762 -0.023 0.000 1.449 197 H HN 0.362 nan 8.280 nan 0.000 0.523 198 E N -0.061 120.127 120.200 -0.020 0.000 2.416 198 E HA 0.688 5.051 4.350 0.021 0.000 0.280 198 E C -1.677 174.823 176.600 -0.167 0.000 1.055 198 E CA -1.231 55.123 56.400 -0.078 0.000 0.825 198 E CB 1.911 31.578 29.700 -0.055 0.000 1.312 198 E HN 0.037 nan 8.360 nan 0.000 0.452 199 A N 0.863 123.519 122.820 -0.272 0.000 2.572 199 A HA 0.658 4.991 4.320 0.021 0.000 0.295 199 A C -0.827 176.473 177.584 -0.474 0.000 1.072 199 A CA -0.710 51.067 52.037 -0.433 0.000 0.691 199 A CB 2.017 20.542 19.000 -0.792 0.000 1.291 199 A HN 0.467 nan 8.150 nan 0.000 0.404 200 T N 2.010 116.308 114.554 -0.426 0.000 2.832 200 T HA 0.498 4.861 4.350 0.021 0.000 0.296 200 T C -0.141 174.288 174.700 -0.451 0.000 0.968 200 T CA 0.137 62.013 62.100 -0.372 0.000 1.107 200 T CB 0.083 68.815 68.868 -0.227 0.000 0.916 200 T HN 0.400 nan 8.240 nan 0.000 0.517 201 L N 3.620 124.540 121.223 -0.504 0.000 2.282 201 L HA 0.565 4.917 4.340 0.021 0.000 0.288 201 L C 0.447 177.227 176.870 -0.150 0.000 1.033 201 L CA -0.696 53.907 54.840 -0.394 0.000 0.807 201 L CB 1.306 42.988 42.059 -0.628 0.000 1.209 201 L HN 0.448 nan 8.230 nan 0.000 0.423 202 R N 2.755 123.302 120.500 0.078 0.000 2.439 202 R HA 0.415 4.767 4.340 0.021 0.000 0.310 202 R C -1.345 175.050 176.300 0.160 0.000 0.955 202 R CA -0.436 55.673 56.100 0.014 0.000 0.853 202 R CB 1.638 31.706 30.300 -0.386 0.000 1.171 202 R HN 0.686 nan 8.270 nan 0.000 0.449 203 c N 6.595 125.319 118.600 0.206 0.000 2.273 203 c HA 0.564 5.147 4.570 0.021 0.000 0.328 203 c C -1.032 173.039 174.090 -0.033 0.000 1.275 203 c CA -0.623 55.736 56.329 0.050 0.000 1.704 203 c CB -0.550 41.786 42.510 -0.290 0.000 2.326 203 c HN 0.880 nan 8.230 nan 0.000 0.517 204 W N 4.247 125.503 121.300 -0.073 0.000 2.551 204 W HA 0.629 5.301 4.660 0.021 0.000 0.330 204 W C -0.049 176.508 176.519 0.063 0.000 1.063 204 W CA -0.446 56.903 57.345 0.006 0.000 1.222 204 W CB 1.425 30.753 29.460 -0.220 0.000 1.349 204 W HN 0.893 nan 8.180 nan 0.000 0.536 205 A N 4.340 127.412 122.820 0.421 0.000 2.332 205 A HA 0.871 5.204 4.320 0.021 0.000 0.300 205 A C -1.409 176.531 177.584 0.593 0.000 1.153 205 A CA -0.577 51.681 52.037 0.369 0.000 0.764 205 A CB 0.535 19.602 19.000 0.111 0.000 1.174 205 A HN 0.691 nan 8.150 nan 0.000 0.467 206 L N 1.291 122.809 121.223 0.492 0.000 2.371 206 L HA 0.743 5.096 4.340 0.021 0.000 0.262 206 L C 1.142 178.179 176.870 0.279 0.000 1.006 206 L CA -0.259 54.801 54.840 0.367 0.000 0.818 206 L CB 2.174 44.399 42.059 0.277 0.000 1.354 206 L HN 1.258 nan 8.230 nan 0.000 0.415 207 G N 1.503 110.361 108.800 0.097 0.000 2.160 207 G HA2 -0.292 3.680 3.960 0.021 0.000 0.251 207 G HA3 -0.292 3.680 3.960 0.021 0.000 0.251 207 G C -0.280 174.687 174.900 0.112 0.000 1.008 207 G CA 0.528 45.665 45.100 0.061 0.000 0.724 207 G HN 0.551 nan 8.290 nan 0.000 0.514 208 F N -1.262 118.746 119.950 0.096 0.000 2.440 208 F HA 0.865 5.404 4.527 0.021 0.000 0.328 208 F C -0.206 175.779 175.800 0.310 0.000 1.070 208 F CA -2.558 55.470 58.000 0.047 0.000 1.011 208 F CB 1.201 40.026 39.000 -0.291 0.000 1.226 208 F HN 0.186 nan 8.300 nan 0.000 0.491 209 Y N 3.005 123.561 120.300 0.428 0.000 2.442 209 Y HA 0.472 5.035 4.550 0.022 0.000 0.330 209 Y C -2.926 173.284 175.900 0.516 0.000 1.100 209 Y CA -2.350 56.034 58.100 0.473 0.000 1.034 209 Y CB 2.323 40.971 38.460 0.313 0.000 1.285 209 Y HN 0.535 nan 8.280 nan 0.000 0.440 210 P HA 0.193 nan 4.420 nan 0.000 0.286 210 P C -0.125 177.137 177.300 -0.062 0.000 1.293 210 P CA 0.416 63.096 63.100 -0.700 0.000 0.770 210 P CB 1.035 32.382 31.700 -0.589 0.000 1.206 211 A N -0.866 121.700 122.820 -0.423 0.000 1.969 211 A HA -0.103 4.229 4.320 0.021 0.000 0.218 211 A C 1.154 178.726 177.584 -0.020 0.000 1.169 211 A CA 1.042 52.789 52.037 -0.483 0.000 0.635 211 A CB -1.132 17.124 19.000 -1.239 0.000 0.810 211 A HN 0.599 nan 8.150 nan 0.000 0.445 212 E N -0.055 120.081 120.200 -0.107 0.000 2.480 212 E HA 0.357 4.719 4.350 0.021 0.000 0.258 212 E C -0.545 176.033 176.600 -0.036 0.000 0.984 212 E CA 0.507 56.852 56.400 -0.091 0.000 0.930 212 E CB -0.008 29.603 29.700 -0.148 0.000 0.936 212 E HN 0.411 nan 8.360 nan 0.000 0.466 213 I N 2.834 123.372 120.570 -0.054 0.000 2.908 213 I HA 0.326 4.509 4.170 0.021 0.000 0.300 213 I C -1.325 174.737 176.117 -0.092 0.000 1.385 213 I CA -0.404 60.835 61.300 -0.101 0.000 1.004 213 I CB 2.286 40.089 38.000 -0.328 0.000 1.309 213 I HN 0.471 nan 8.210 nan 0.000 0.449 214 T N 6.335 120.836 114.554 -0.089 0.000 2.824 214 T HA 0.646 5.009 4.350 0.021 0.000 0.282 214 T C -1.261 173.397 174.700 -0.070 0.000 0.993 214 T CA -0.354 61.708 62.100 -0.064 0.000 0.967 214 T CB 1.502 70.343 68.868 -0.045 0.000 0.960 214 T HN 0.317 nan 8.240 nan 0.000 0.441 215 L N 4.179 125.366 121.223 -0.060 0.000 2.441 215 L HA 0.725 5.078 4.340 0.021 0.000 0.270 215 L C -0.272 176.570 176.870 -0.047 0.000 0.973 215 L CA -0.007 54.788 54.840 -0.075 0.000 0.842 215 L CB 1.666 43.680 42.059 -0.075 0.000 1.239 215 L HN 0.897 nan 8.230 nan 0.000 0.406 216 T N -0.292 114.230 114.554 -0.053 0.000 2.883 216 T HA 0.634 4.997 4.350 0.021 0.000 0.301 216 T C -1.203 173.498 174.700 0.001 0.000 1.158 216 T CA -0.652 61.461 62.100 0.023 0.000 1.007 216 T CB 1.068 69.971 68.868 0.059 0.000 1.186 216 T HN 0.429 nan 8.240 nan 0.000 0.499 217 W N 0.852 122.253 121.300 0.168 0.000 2.573 217 W HA 0.618 5.291 4.660 0.021 0.000 0.326 217 W C 0.149 176.774 176.519 0.178 0.000 1.049 217 W CA -0.575 56.903 57.345 0.221 0.000 1.220 217 W CB 1.929 31.523 29.460 0.224 0.000 1.373 217 W HN 0.683 nan 8.180 nan 0.000 0.507 218 Q N 2.260 122.362 119.800 0.502 0.000 2.348 218 Q HA 0.584 4.936 4.340 0.021 0.000 0.271 218 Q C -0.779 175.286 176.000 0.107 0.000 1.067 218 Q CA -1.334 54.608 55.803 0.232 0.000 0.839 218 Q CB 2.981 31.798 28.738 0.131 0.000 1.354 218 Q HN 0.373 nan 8.270 nan 0.000 0.447 219 R N 1.345 121.765 120.500 -0.133 0.000 2.476 219 R HA 0.165 4.517 4.340 0.021 0.000 0.305 219 R C -1.148 175.039 176.300 -0.188 0.000 0.965 219 R CA -0.206 55.640 56.100 -0.422 0.000 0.867 219 R CB 0.749 30.601 30.300 -0.746 0.000 1.176 219 R HN 0.661 nan 8.270 nan 0.000 0.447 220 D N 3.421 123.747 120.400 -0.123 0.000 2.811 220 D HA -0.188 4.465 4.640 0.021 0.000 0.231 220 D C 0.734 177.020 176.300 -0.023 0.000 1.157 220 D CA 1.998 55.969 54.000 -0.048 0.000 0.716 220 D CB -1.068 39.702 40.800 -0.051 0.000 1.077 220 D HN 1.077 nan 8.370 nan 0.000 0.428 221 G N -1.117 107.681 108.800 -0.003 0.000 2.162 221 G HA2 -0.324 3.648 3.960 0.021 0.000 0.260 221 G HA3 -0.324 3.648 3.960 0.021 0.000 0.260 221 G C -0.109 174.773 174.900 -0.030 0.000 0.976 221 G CA 0.433 45.530 45.100 -0.004 0.000 0.655 221 G HN 0.391 nan 8.290 nan 0.000 0.533 222 E N 1.498 121.678 120.200 -0.032 0.000 2.151 222 E HA 0.365 4.727 4.350 0.021 0.000 0.275 222 E C -0.425 176.168 176.600 -0.012 0.000 0.936 222 E CA -0.771 55.612 56.400 -0.029 0.000 0.777 222 E CB 1.089 30.771 29.700 -0.030 0.000 1.108 222 E HN 0.272 nan 8.360 nan 0.000 0.401 223 D N 2.296 122.691 120.400 -0.009 0.000 2.488 223 D HA -0.040 4.612 4.640 0.021 0.000 0.238 223 D C 0.435 176.767 176.300 0.052 0.000 1.138 223 D CA 0.411 54.425 54.000 0.024 0.000 0.873 223 D CB 0.677 41.481 40.800 0.008 0.000 1.183 223 D HN 0.160 nan 8.370 nan 0.000 0.458 224 Q N 1.596 121.462 119.800 0.111 0.000 2.341 224 Q HA 0.082 4.435 4.340 0.021 0.000 0.325 224 Q C 1.042 177.111 176.000 0.115 0.000 0.920 224 Q CA -0.103 55.773 55.803 0.122 0.000 1.065 224 Q CB 0.199 29.054 28.738 0.194 0.000 1.218 224 Q HN 0.408 nan 8.270 nan 0.000 0.434 225 T N 0.389 114.992 114.554 0.082 0.000 2.684 225 T HA -0.221 4.141 4.350 0.021 0.000 0.267 225 T C 1.710 176.445 174.700 0.059 0.000 1.036 225 T CA 1.581 63.724 62.100 0.071 0.000 1.148 225 T CB 0.152 69.046 68.868 0.044 0.000 0.863 225 T HN 0.241 nan 8.240 nan 0.000 0.436 226 Q N 0.918 120.745 119.800 0.045 0.000 2.291 226 Q HA -0.074 4.278 4.340 0.021 0.000 0.205 226 Q C 1.233 177.255 176.000 0.038 0.000 0.970 226 Q CA 1.130 56.954 55.803 0.034 0.000 0.876 226 Q CB -0.082 28.671 28.738 0.024 0.000 0.935 226 Q HN 0.416 nan 8.270 nan 0.000 0.455 227 D N -0.834 119.597 120.400 0.052 0.000 2.363 227 D HA 0.072 4.725 4.640 0.021 0.000 0.214 227 D C -0.463 175.869 176.300 0.054 0.000 1.093 227 D CA 0.211 54.238 54.000 0.045 0.000 0.837 227 D CB 0.549 41.379 40.800 0.050 0.000 0.948 227 D HN 0.052 nan 8.370 nan 0.000 0.507 228 T N 0.840 115.445 114.554 0.085 0.000 2.795 228 T HA 0.172 4.535 4.350 0.021 0.000 0.282 228 T C 0.046 174.805 174.700 0.098 0.000 0.980 228 T CA -0.495 61.681 62.100 0.126 0.000 1.012 228 T CB 2.345 71.338 68.868 0.208 0.000 0.936 228 T HN -0.053 nan 8.240 nan 0.000 0.457 229 E N 3.013 123.284 120.200 0.118 0.000 2.089 229 E HA 0.339 4.702 4.350 0.021 0.000 0.284 229 E C -1.158 175.498 176.600 0.094 0.000 1.023 229 E CA -0.654 55.808 56.400 0.103 0.000 0.819 229 E CB 0.388 30.184 29.700 0.160 0.000 1.076 229 E HN 0.294 nan 8.360 nan 0.000 0.396 230 L N 7.046 128.256 121.223 -0.021 0.000 2.294 230 L HA 0.280 4.632 4.340 0.021 0.000 0.283 230 L C -0.685 176.034 176.870 -0.252 0.000 1.015 230 L CA -0.813 53.972 54.840 -0.092 0.000 0.831 230 L CB 1.310 43.354 42.059 -0.026 0.000 1.217 230 L HN 0.414 nan 8.230 nan 0.000 0.420 231 V N 1.710 121.314 119.914 -0.516 0.000 3.003 231 V HA 0.427 4.559 4.120 0.021 0.000 0.305 231 V C 0.420 176.327 176.094 -0.312 0.000 1.078 231 V CA -0.773 61.193 62.300 -0.557 0.000 1.083 231 V CB 1.060 32.280 31.823 -1.004 0.000 1.039 231 V HN 0.896 nan 8.190 nan 0.000 0.481 232 E N 1.645 121.711 120.200 -0.224 0.000 2.413 232 E HA 0.103 4.466 4.350 0.021 0.000 0.263 232 E C -0.093 176.451 176.600 -0.092 0.000 1.015 232 E CA -0.288 56.035 56.400 -0.128 0.000 0.916 232 E CB 0.573 30.216 29.700 -0.096 0.000 0.947 232 E HN 0.903 nan 8.360 nan 0.000 0.440 233 T N 5.093 119.633 114.554 -0.024 0.000 2.908 233 T HA 0.069 4.432 4.350 0.021 0.000 0.301 233 T C 0.064 174.819 174.700 0.091 0.000 1.019 233 T CA 0.238 62.380 62.100 0.071 0.000 1.152 233 T CB 0.104 69.023 68.868 0.085 0.000 0.966 233 T HN 0.450 nan 8.240 nan 0.000 0.540 234 R N 3.049 123.640 120.500 0.152 0.000 2.744 234 R HA 0.575 4.927 4.340 0.021 0.000 0.279 234 R C -3.295 173.098 176.300 0.154 0.000 0.977 234 R CA -2.458 53.721 56.100 0.132 0.000 0.906 234 R CB 1.551 31.879 30.300 0.046 0.000 1.197 234 R HN 0.272 nan 8.270 nan 0.000 0.463 235 P HA 0.105 nan 4.420 nan 0.000 0.280 235 P C -0.130 177.054 177.300 -0.194 0.000 1.244 235 P CA -0.213 62.752 63.100 -0.226 0.000 0.784 235 P CB 1.758 33.363 31.700 -0.159 0.000 0.913 236 A N 3.059 125.709 122.820 -0.284 0.000 2.072 236 A HA 0.328 4.660 4.320 0.021 0.000 0.216 236 A C 1.662 179.167 177.584 -0.131 0.000 1.156 236 A CA 1.275 53.219 52.037 -0.156 0.000 0.701 236 A CB -1.156 17.755 19.000 -0.150 0.000 0.816 236 A HN 0.684 nan 8.150 nan 0.000 0.458 237 G N 0.046 108.743 108.800 -0.172 0.000 2.194 237 G HA2 -0.249 3.724 3.960 0.021 0.000 0.236 237 G HA3 -0.249 3.724 3.960 0.021 0.000 0.236 237 G C 0.177 175.011 174.900 -0.110 0.000 0.987 237 G CA 0.721 45.749 45.100 -0.119 0.000 0.635 237 G HN 0.839 nan 8.290 nan 0.000 0.520 238 D N -0.422 119.903 120.400 -0.125 0.000 2.538 238 D HA 0.349 5.001 4.640 0.021 0.000 0.231 238 D C 1.232 177.469 176.300 -0.105 0.000 1.229 238 D CA 0.381 54.326 54.000 -0.093 0.000 0.828 238 D CB -0.149 40.607 40.800 -0.072 0.000 1.035 238 D HN 1.117 nan 8.370 nan 0.000 0.495 239 R N -1.332 119.084 120.500 -0.141 0.000 3.218 239 R HA -0.224 4.128 4.340 0.021 0.000 0.397 239 R C -0.288 175.904 176.300 -0.180 0.000 0.440 239 R CA 1.614 57.647 56.100 -0.113 0.000 1.454 239 R CB -2.788 27.459 30.300 -0.089 0.000 1.907 239 R HN 0.306 nan 8.270 nan 0.000 0.306 240 T N -1.295 113.110 114.554 -0.247 0.000 2.824 240 T HA 0.685 5.048 4.350 0.021 0.000 0.277 240 T C 0.067 174.323 174.700 -0.739 0.000 0.975 240 T CA -0.369 61.574 62.100 -0.263 0.000 0.966 240 T CB 0.877 69.676 68.868 -0.114 0.000 1.054 240 T HN 0.206 nan 8.240 nan 0.000 0.533 241 F N -0.349 119.329 119.950 -0.454 0.000 2.618 241 F HA 0.613 5.152 4.527 0.021 0.000 0.332 241 F C 0.450 175.697 175.800 -0.921 0.000 1.061 241 F CA -0.997 56.606 58.000 -0.660 0.000 0.974 241 F CB 2.326 40.911 39.000 -0.692 0.000 1.310 241 F HN 0.578 nan 8.300 nan 0.000 0.491 242 Q N 0.947 120.612 119.800 -0.225 0.000 2.421 242 Q HA 0.622 4.975 4.340 0.021 0.000 0.280 242 Q C -1.467 174.734 176.000 0.335 0.000 1.085 242 Q CA -1.298 54.581 55.803 0.127 0.000 0.807 242 Q CB 3.834 32.688 28.738 0.193 0.000 1.405 242 Q HN 0.531 nan 8.270 nan 0.000 0.419 243 K N 1.295 121.966 120.400 0.452 0.000 2.568 243 K HA 0.530 4.862 4.320 0.021 0.000 0.273 243 K C -1.957 174.773 176.600 0.216 0.000 0.951 243 K CA -0.610 55.811 56.287 0.225 0.000 0.854 243 K CB 2.001 34.644 32.500 0.238 0.000 1.424 243 K HN 0.752 nan 8.250 nan 0.000 0.427 244 W N 0.645 121.901 121.300 -0.073 0.000 3.062 244 W HA 0.812 5.485 4.660 0.021 0.000 0.336 244 W C -1.935 174.493 176.519 -0.152 0.000 1.224 244 W CA -1.125 56.074 57.345 -0.244 0.000 1.159 244 W CB 1.319 30.347 29.460 -0.720 0.000 1.454 244 W HN 0.679 nan 8.180 nan 0.000 0.569 245 A N 1.345 124.389 122.820 0.372 0.000 2.374 245 A HA 0.879 5.211 4.320 0.021 0.000 0.305 245 A C -1.350 176.589 177.584 0.592 0.000 1.053 245 A CA -0.515 51.767 52.037 0.409 0.000 0.726 245 A CB 1.320 20.468 19.000 0.247 0.000 1.229 245 A HN 1.308 nan 8.150 nan 0.000 0.431 246 A N 1.293 124.403 122.820 0.484 0.000 2.435 246 A HA 0.848 5.181 4.320 0.021 0.000 0.304 246 A C -0.474 177.091 177.584 -0.032 0.000 1.064 246 A CA -0.214 51.936 52.037 0.188 0.000 0.727 246 A CB 1.460 20.470 19.000 0.017 0.000 1.284 246 A HN 2.182 nan 8.150 nan 0.000 0.415 247 V N -0.549 119.136 119.914 -0.381 0.000 2.876 247 V HA 0.808 4.940 4.120 0.021 0.000 0.312 247 V C -0.496 175.325 176.094 -0.456 0.000 1.085 247 V CA -0.889 61.147 62.300 -0.440 0.000 0.945 247 V CB 1.437 32.858 31.823 -0.671 0.000 1.017 247 V HN 0.672 nan 8.190 nan 0.000 0.428 248 V N 3.576 123.300 119.914 -0.316 0.000 2.385 248 V HA 0.425 4.558 4.120 0.021 0.000 0.269 248 V C 0.021 175.912 176.094 -0.337 0.000 1.043 248 V CA -0.238 61.890 62.300 -0.286 0.000 0.906 248 V CB 1.232 32.959 31.823 -0.160 0.000 0.995 248 V HN 0.731 nan 8.190 nan 0.000 0.467 249 V N 8.285 127.945 119.914 -0.423 0.000 2.384 249 V HA 0.369 4.501 4.120 0.021 0.000 0.287 249 V C -2.251 173.721 176.094 -0.203 0.000 1.020 249 V CA -2.063 59.966 62.300 -0.452 0.000 0.850 249 V CB 1.838 33.245 31.823 -0.694 0.000 0.987 249 V HN 0.706 nan 8.190 nan 0.000 0.436 250 P HA 0.118 nan 4.420 nan 0.000 0.269 250 P C -0.026 177.278 177.300 0.008 0.000 1.215 250 P CA 0.042 63.138 63.100 -0.007 0.000 0.780 250 P CB 0.366 32.090 31.700 0.039 0.000 0.898 251 S N 1.548 117.265 115.700 0.027 0.000 2.563 251 S HA 0.257 4.740 4.470 0.021 0.000 0.294 251 S C 1.610 176.251 174.600 0.069 0.000 1.279 251 S CA 1.135 59.364 58.200 0.047 0.000 1.069 251 S CB -0.781 62.453 63.200 0.056 0.000 0.828 251 S HN 0.938 nan 8.310 nan 0.000 0.497 252 G N 2.673 111.527 108.800 0.090 0.000 2.179 252 G HA2 -0.268 3.705 3.960 0.021 0.000 0.260 252 G HA3 -0.268 3.705 3.960 0.021 0.000 0.260 252 G C 0.422 175.395 174.900 0.121 0.000 0.977 252 G CA 0.394 45.555 45.100 0.103 0.000 0.641 252 G HN 0.720 nan 8.290 nan 0.000 0.533 253 E N 0.040 120.319 120.200 0.131 0.000 2.479 253 E HA 0.157 4.520 4.350 0.021 0.000 0.193 253 E C 1.854 178.612 176.600 0.263 0.000 1.049 253 E CA 0.381 56.895 56.400 0.191 0.000 0.870 253 E CB 0.047 29.890 29.700 0.238 0.000 0.944 253 E HN 0.583 nan 8.360 nan 0.000 0.492 254 E N 1.024 121.358 120.200 0.223 0.000 2.130 254 E HA -0.201 4.161 4.350 0.021 0.000 0.196 254 E C 1.761 178.570 176.600 0.349 0.000 0.998 254 E CA 1.009 57.571 56.400 0.270 0.000 0.806 254 E CB 0.034 29.975 29.700 0.401 0.000 0.738 254 E HN 0.107 nan 8.360 nan 0.000 0.459 255 Q N -0.081 119.886 119.800 0.279 0.000 2.472 255 Q HA 0.010 4.362 4.340 0.021 0.000 0.208 255 Q C 1.565 177.694 176.000 0.215 0.000 0.958 255 Q CA 0.623 56.565 55.803 0.232 0.000 0.932 255 Q CB 0.077 28.907 28.738 0.154 0.000 1.007 255 Q HN 0.300 nan 8.270 nan 0.000 0.508 256 R N -0.901 119.734 120.500 0.224 0.000 2.276 256 R HA 0.009 4.361 4.340 0.021 0.000 0.203 256 R C -0.032 176.323 176.300 0.091 0.000 1.017 256 R CA 0.288 56.463 56.100 0.125 0.000 1.010 256 R CB 0.228 30.559 30.300 0.051 0.000 0.900 256 R HN 0.119 nan 8.270 nan 0.000 0.469 257 Y N 0.580 120.990 120.300 0.183 0.000 2.320 257 Y HA 0.196 4.759 4.550 0.021 0.000 0.334 257 Y C 0.461 176.642 175.900 0.468 0.000 1.055 257 Y CA -0.541 57.731 58.100 0.286 0.000 1.143 257 Y CB 1.748 40.265 38.460 0.095 0.000 1.193 257 Y HN -0.112 nan 8.280 nan 0.000 0.477 258 T N -0.275 114.660 114.554 0.636 0.000 2.886 258 T HA 0.450 4.813 4.350 0.021 0.000 0.292 258 T C -0.937 173.807 174.700 0.074 0.000 1.012 258 T CA -0.858 61.440 62.100 0.330 0.000 0.982 258 T CB 0.994 69.976 68.868 0.190 0.000 1.018 258 T HN 0.747 nan 8.240 nan 0.000 0.451 259 c N 4.379 122.663 118.600 -0.526 0.000 2.341 259 c HA 0.633 5.216 4.570 0.021 0.000 0.338 259 c C -0.482 173.154 174.090 -0.757 0.000 1.257 259 c CA -0.322 55.470 56.329 -0.895 0.000 1.883 259 c CB -0.627 41.146 42.510 -1.229 0.000 2.334 259 c HN 1.000 nan 8.230 nan 0.000 0.524 260 H N 4.145 123.054 119.070 -0.269 0.000 2.547 260 H HA 0.568 5.136 4.556 0.021 0.000 0.342 260 H C -0.913 174.332 175.328 -0.138 0.000 1.048 260 H CA -0.265 55.699 56.048 -0.141 0.000 1.204 260 H CB 1.858 31.569 29.762 -0.085 0.000 1.493 260 H HN 0.531 nan 8.280 nan 0.000 0.511 261 V N 3.929 123.812 119.914 -0.052 0.000 2.531 261 V HA 0.278 4.411 4.120 0.021 0.000 0.301 261 V C -0.424 175.655 176.094 -0.025 0.000 1.034 261 V CA -0.825 61.437 62.300 -0.062 0.000 0.865 261 V CB 2.103 33.873 31.823 -0.088 0.000 0.995 261 V HN 0.712 nan 8.190 nan 0.000 0.424 262 Q N 3.781 123.564 119.800 -0.028 0.000 2.337 262 Q HA 0.657 5.009 4.340 0.021 0.000 0.270 262 Q C -1.112 174.891 176.000 0.004 0.000 1.043 262 Q CA -0.634 55.162 55.803 -0.011 0.000 0.794 262 Q CB 2.830 31.555 28.738 -0.022 0.000 1.281 262 Q HN 0.844 nan 8.270 nan 0.000 0.446 263 H N 1.037 120.052 119.070 -0.091 0.000 3.079 263 H HA 0.025 4.594 4.556 0.021 0.000 0.356 263 H C -0.073 175.228 175.328 -0.045 0.000 1.221 263 H CA -0.186 55.802 56.048 -0.100 0.000 1.185 263 H CB 1.848 31.526 29.762 -0.139 0.000 1.882 263 H HN 0.916 nan 8.280 nan 0.000 0.543 264 E N 1.842 121.704 120.200 -0.564 0.000 2.209 264 E HA -0.073 4.289 4.350 0.021 0.000 0.196 264 E C 1.325 177.914 176.600 -0.018 0.000 0.993 264 E CA 1.405 57.652 56.400 -0.255 0.000 0.819 264 E CB -0.158 29.377 29.700 -0.275 0.000 0.745 264 E HN 0.621 nan 8.360 nan 0.000 0.477 265 G N 0.858 109.812 108.800 0.256 0.000 2.813 265 G HA2 0.083 4.055 3.960 0.021 0.000 0.209 265 G HA3 0.083 4.055 3.960 0.021 0.000 0.209 265 G C 0.416 175.430 174.900 0.189 0.000 1.150 265 G CA -0.213 45.059 45.100 0.287 0.000 0.785 265 G HN 0.108 nan 8.290 nan 0.000 0.535 266 L N 1.584 122.903 121.223 0.160 0.000 2.265 266 L HA 0.283 4.636 4.340 0.021 0.000 0.289 266 L C -0.968 175.935 176.870 0.055 0.000 1.033 266 L CA -1.824 53.071 54.840 0.091 0.000 0.814 266 L CB 2.141 44.247 42.059 0.078 0.000 1.203 266 L HN -0.058 nan 8.230 nan 0.000 0.423 267 P HA -0.062 nan 4.420 nan 0.000 0.221 267 P C -0.122 177.191 177.300 0.022 0.000 1.150 267 P CA 1.094 64.211 63.100 0.029 0.000 0.800 267 P CB 0.492 32.209 31.700 0.029 0.000 0.787 268 K N -0.226 120.189 120.400 0.024 0.000 2.469 268 K HA 0.464 4.796 4.320 0.021 0.000 0.254 268 K C -2.808 173.805 176.600 0.021 0.000 0.939 268 K CA -2.400 53.899 56.287 0.020 0.000 0.812 268 K CB 1.850 34.362 32.500 0.019 0.000 1.301 268 K HN -0.201 nan 8.250 nan 0.000 0.433 269 P HA 0.077 nan 4.420 nan 0.000 0.267 269 P C -0.702 176.610 177.300 0.020 0.000 1.200 269 P CA -0.012 63.102 63.100 0.023 0.000 0.772 269 P CB 0.464 32.185 31.700 0.036 0.000 0.855 270 L N 1.451 122.674 121.223 0.000 0.000 2.344 270 L HA 0.581 4.934 4.340 0.021 0.000 0.272 270 L C 0.772 177.595 176.870 -0.078 0.000 1.035 270 L CA -0.571 54.254 54.840 -0.026 0.000 0.807 270 L CB 1.484 43.524 42.059 -0.033 0.000 1.237 270 L HN 0.398 nan 8.230 nan 0.000 0.442 271 T N 0.369 114.860 114.554 -0.105 0.000 2.824 271 T HA 0.773 5.136 4.350 0.021 0.000 0.282 271 T C -0.765 173.837 174.700 -0.163 0.000 0.993 271 T CA -0.668 61.292 62.100 -0.234 0.000 0.967 271 T CB 1.541 70.299 68.868 -0.182 0.000 0.960 271 T HN 0.234 nan 8.240 nan 0.000 0.441 272 L N 2.098 123.198 121.223 -0.205 0.000 2.371 272 L HA 0.731 5.083 4.340 0.021 0.000 0.262 272 L C 0.178 177.044 176.870 -0.007 0.000 1.006 272 L CA -0.806 53.987 54.840 -0.078 0.000 0.818 272 L CB 2.503 44.525 42.059 -0.062 0.000 1.354 272 L HN 0.691 nan 8.230 nan 0.000 0.415 273 R N -0.113 120.450 120.500 0.105 0.000 2.888 273 R HA 0.359 4.712 4.340 0.021 0.000 0.266 273 R C -1.589 174.904 176.300 0.322 0.000 1.020 273 R CA -0.872 55.374 56.100 0.245 0.000 0.963 273 R CB 1.622 32.044 30.300 0.204 0.000 1.197 273 R HN 0.550 nan 8.270 nan 0.000 0.481 274 W N 2.231 123.657 121.300 0.209 0.000 2.264 274 W HA 0.026 4.698 4.660 0.021 0.000 0.331 274 W C -0.596 175.973 176.519 0.084 0.000 1.364 274 W CA 0.132 57.568 57.345 0.151 0.000 1.253 274 W CB 0.498 30.046 29.460 0.146 0.000 1.215 274 W HN 0.426 nan 8.180 nan 0.000 0.561 275 E N 8.302 128.278 120.200 -0.373 0.000 2.183 275 E HA 0.218 4.581 4.350 0.021 0.000 0.250 275 E C -1.944 174.118 176.600 -0.898 0.000 0.901 275 E CA -1.836 54.275 56.400 -0.483 0.000 0.741 275 E CB 0.917 30.506 29.700 -0.186 0.000 1.182 275 E HN 0.174 nan 8.360 nan 0.000 0.425 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.478 63.100 -1.036 0.000 0.800 276 P CB 0.000 31.043 31.700 -1.094 0.000 0.726