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 3iwz_1_B DATA FIRST_RESID 22 DATA SEQUENCE LDAGTIERFL AHSHRRRYPT RTDVFRPGDP AGTLYYVISG SVSIIAEEDD DATA SEQUENCE DRELVLGYFG SGEFVGEMGL FIESDTREVI LRTRTQCELA EISYERLQQL DATA SEQUENCE FQTSLSPDAP RILYAIGVQL SKRLLDTTRK ASRLAFLDVT DRIVRTLHDL DATA SEQUENCE SKEPEAMSHP QGTQLRVSRQ ELARLVGCSR EMAGRVLKKL QADGLLHARG DATA SEQUENCE KTVVLYG 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.940 176.870 0.117 0.000 1.165 22 L CA 0.000 54.926 54.840 0.144 0.000 0.813 22 L CB 0.000 42.170 42.059 0.185 0.000 0.961 23 D N 2.458 122.915 120.400 0.095 0.000 2.384 23 D HA 0.463 5.101 4.640 -0.003 0.000 0.244 23 D C 1.274 177.625 176.300 0.085 0.000 1.251 23 D CA 0.183 54.232 54.000 0.081 0.000 0.961 23 D CB 0.997 41.836 40.800 0.065 0.000 1.116 23 D HN 0.455 nan 8.370 nan 0.000 0.484 24 A N 0.369 123.234 122.820 0.075 0.000 2.019 24 A HA 0.040 4.359 4.320 -0.003 0.000 0.219 24 A C 2.086 179.713 177.584 0.072 0.000 1.164 24 A CA 1.659 53.741 52.037 0.074 0.000 0.644 24 A CB -1.422 17.616 19.000 0.064 0.000 0.805 24 A HN 0.674 nan 8.150 nan 0.000 0.449 25 G N -0.844 107.996 108.800 0.068 0.000 2.414 25 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.215 25 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.215 25 G C 1.580 176.532 174.900 0.086 0.000 1.188 25 G CA 1.588 46.728 45.100 0.068 0.000 0.783 25 G HN 0.411 nan 8.290 nan 0.000 0.537 26 T N 1.519 116.130 114.554 0.095 0.000 2.699 26 T HA -0.106 4.243 4.350 -0.003 0.000 0.268 26 T C 2.364 177.153 174.700 0.147 0.000 1.036 26 T CA 1.162 63.336 62.100 0.122 0.000 1.147 26 T CB -0.181 68.757 68.868 0.117 0.000 0.862 26 T HN 0.236 nan 8.240 nan 0.000 0.446 27 I N 0.631 121.265 120.570 0.107 0.000 2.226 27 I HA -0.135 4.034 4.170 -0.003 0.000 0.245 27 I C 2.795 178.971 176.117 0.099 0.000 1.100 27 I CA 1.330 62.669 61.300 0.064 0.000 1.374 27 I CB -0.352 37.663 38.000 0.024 0.000 1.057 27 I HN 0.300 nan 8.210 nan 0.000 0.413 28 E N 0.679 120.931 120.200 0.087 0.000 2.153 28 E HA -0.206 4.143 4.350 -0.003 0.000 0.194 28 E C 2.340 178.988 176.600 0.079 0.000 0.988 28 E CA 0.924 57.366 56.400 0.070 0.000 0.811 28 E CB 0.098 29.830 29.700 0.053 0.000 0.746 28 E HN 0.400 nan 8.360 nan 0.000 0.466 29 R N -0.398 120.173 120.500 0.119 0.000 2.092 29 R HA -0.122 4.216 4.340 -0.003 0.000 0.231 29 R C 2.207 178.630 176.300 0.205 0.000 1.119 29 R CA 1.197 57.383 56.100 0.145 0.000 0.970 29 R CB -0.320 30.080 30.300 0.166 0.000 0.864 29 R HN 0.165 nan 8.270 nan 0.000 0.440 30 F N 1.414 121.412 119.950 0.079 0.000 2.102 30 F HA -0.150 4.376 4.527 -0.001 0.000 0.298 30 F C 1.723 177.552 175.800 0.049 0.000 1.105 30 F CA 1.455 59.499 58.000 0.074 0.000 1.239 30 F CB -0.150 38.862 39.000 0.020 0.000 0.991 30 F HN -0.097 nan 8.300 nan 0.000 0.474 31 L N -0.156 121.066 121.223 -0.002 0.000 2.201 31 L HA -0.136 4.203 4.340 -0.003 0.000 0.212 31 L C 2.749 179.541 176.870 -0.129 0.000 1.105 31 L CA 0.827 55.611 54.840 -0.093 0.000 0.775 31 L CB -1.197 40.870 42.059 0.014 0.000 0.913 31 L HN 0.264 nan 8.230 nan 0.000 0.440 32 A N -0.115 122.634 122.820 -0.119 0.000 1.940 32 A HA -0.232 4.086 4.320 -0.003 0.000 0.219 32 A C 1.675 179.068 177.584 -0.318 0.000 1.176 32 A CA 1.645 53.549 52.037 -0.222 0.000 0.631 32 A CB -0.774 18.056 19.000 -0.284 0.000 0.814 32 A HN 0.510 nan 8.150 nan 0.000 0.446 33 H N -0.453 118.508 119.070 -0.181 0.000 2.524 33 H HA 0.271 4.825 4.556 -0.004 0.000 0.280 33 H C 0.979 176.169 175.328 -0.231 0.000 1.018 33 H CA 0.371 56.307 56.048 -0.186 0.000 1.165 33 H CB 0.053 29.703 29.762 -0.188 0.000 1.411 33 H HN 0.535 nan 8.280 nan 0.000 0.569 34 S N -0.329 115.269 115.700 -0.170 0.000 2.747 34 S HA 0.223 4.692 4.470 -0.003 0.000 0.300 34 S C -0.508 174.076 174.600 -0.027 0.000 1.121 34 S CA -0.898 57.215 58.200 -0.145 0.000 0.995 34 S CB 1.902 64.973 63.200 -0.215 0.000 1.113 34 S HN 0.359 nan 8.310 nan 0.000 0.547 35 H N 1.107 120.153 119.070 -0.040 0.000 2.646 35 H HA 0.432 4.985 4.556 -0.004 0.000 0.328 35 H C -0.663 174.701 175.328 0.060 0.000 0.998 35 H CA -0.600 55.448 56.048 -0.000 0.000 1.225 35 H CB 0.802 30.561 29.762 -0.004 0.000 1.457 35 H HN 0.638 nan 8.280 nan 0.000 0.505 36 R N 4.361 124.973 120.500 0.186 0.000 2.357 36 R HA 0.510 4.849 4.340 -0.003 0.000 0.296 36 R C -0.160 176.319 176.300 0.297 0.000 1.052 36 R CA -0.601 55.638 56.100 0.231 0.000 0.988 36 R CB 1.434 31.798 30.300 0.108 0.000 1.025 36 R HN 0.546 nan 8.270 nan 0.000 0.469 37 R N 1.735 122.385 120.500 0.251 0.000 2.564 37 R HA 0.301 4.639 4.340 -0.003 0.000 0.284 37 R C -0.699 175.570 176.300 -0.051 0.000 1.031 37 R CA -0.855 55.276 56.100 0.053 0.000 0.904 37 R CB 2.542 32.802 30.300 -0.067 0.000 1.199 37 R HN 0.399 nan 8.270 nan 0.000 0.443 38 R N 2.351 122.764 120.500 -0.145 0.000 2.357 38 R HA 0.306 4.644 4.340 -0.003 0.000 0.296 38 R C -0.835 175.310 176.300 -0.258 0.000 1.052 38 R CA -0.207 55.849 56.100 -0.073 0.000 0.988 38 R CB 0.816 31.097 30.300 -0.032 0.000 1.025 38 R HN 0.495 nan 8.270 nan 0.000 0.469 39 Y N 2.197 122.499 120.300 0.004 0.000 2.409 39 Y HA 0.327 4.876 4.550 -0.003 0.000 0.343 39 Y C -1.997 173.889 175.900 -0.024 0.000 0.973 39 Y CA -2.784 55.307 58.100 -0.016 0.000 1.064 39 Y CB 1.837 40.272 38.460 -0.041 0.000 1.207 39 Y HN 0.460 nan 8.280 nan 0.000 0.452 40 P HA 0.066 nan 4.420 nan 0.000 0.274 40 P C 0.138 177.466 177.300 0.046 0.000 1.237 40 P CA -0.391 62.743 63.100 0.056 0.000 0.793 40 P CB 0.769 32.488 31.700 0.033 0.000 0.977 41 T N 1.415 115.976 114.554 0.012 0.000 2.734 41 T HA 0.018 4.366 4.350 -0.003 0.000 0.314 41 T C 0.631 175.319 174.700 -0.019 0.000 1.057 41 T CA -0.071 62.020 62.100 -0.014 0.000 1.047 41 T CB -0.388 68.463 68.868 -0.027 0.000 0.991 41 T HN 0.416 nan 8.240 nan 0.000 0.540 42 R N 1.050 121.526 120.500 -0.040 0.000 3.301 42 R HA -0.133 4.206 4.340 -0.003 0.000 0.249 42 R C -0.602 175.680 176.300 -0.029 0.000 0.964 42 R CA 0.602 56.679 56.100 -0.038 0.000 0.653 42 R CB -2.184 28.099 30.300 -0.029 0.000 1.043 42 R HN 0.613 nan 8.270 nan 0.000 0.454 43 T N 0.052 114.584 114.554 -0.037 0.000 2.829 43 T HA 0.219 4.568 4.350 -0.003 0.000 0.280 43 T C -0.461 174.193 174.700 -0.077 0.000 0.999 43 T CA -0.767 61.318 62.100 -0.025 0.000 0.983 43 T CB 1.751 70.638 68.868 0.031 0.000 0.968 43 T HN -0.019 nan 8.240 nan 0.000 0.446 44 D N 2.825 123.190 120.400 -0.058 0.000 2.441 44 D HA 0.230 4.869 4.640 -0.003 0.000 0.221 44 D C 1.418 177.655 176.300 -0.104 0.000 1.156 44 D CA -0.331 53.611 54.000 -0.096 0.000 0.896 44 D CB 1.151 41.926 40.800 -0.040 0.000 1.028 44 D HN 0.177 nan 8.370 nan 0.000 0.509 45 V N 2.367 122.126 119.914 -0.258 0.000 2.469 45 V HA -0.127 3.991 4.120 -0.003 0.000 0.251 45 V C 0.626 176.707 176.094 -0.021 0.000 1.064 45 V CA 1.459 63.590 62.300 -0.281 0.000 1.066 45 V CB -0.892 30.498 31.823 -0.722 0.000 0.667 45 V HN 0.522 nan 8.190 nan 0.000 0.461 46 F N -1.882 118.028 119.950 -0.067 0.000 2.703 46 F HA 0.792 5.317 4.527 -0.002 0.000 0.308 46 F C -0.929 174.871 175.800 0.000 0.000 1.126 46 F CA -2.170 55.829 58.000 -0.001 0.000 0.959 46 F CB 0.926 39.953 39.000 0.046 0.000 1.297 46 F HN -0.241 nan 8.300 nan 0.000 0.441 47 R N 0.668 121.394 120.500 0.376 0.000 2.888 47 R HA 0.637 4.976 4.340 -0.003 0.000 0.264 47 R C -3.035 173.389 176.300 0.206 0.000 1.045 47 R CA -2.308 53.939 56.100 0.245 0.000 0.962 47 R CB 1.772 32.146 30.300 0.123 0.000 1.210 47 R HN 0.326 nan 8.270 nan 0.000 0.479 48 P HA -0.028 nan 4.420 nan 0.000 0.262 48 P C 0.452 177.788 177.300 0.059 0.000 1.182 48 P CA 1.339 64.494 63.100 0.091 0.000 0.761 48 P CB 0.535 32.279 31.700 0.073 0.000 0.795 49 G N 2.210 111.029 108.800 0.032 0.000 2.279 49 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.223 49 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.223 49 G C 0.032 174.938 174.900 0.010 0.000 1.015 49 G CA -0.363 44.749 45.100 0.020 0.000 0.621 49 G HN 0.493 nan 8.290 nan 0.000 0.506 50 D N 2.724 123.133 120.400 0.014 0.000 2.382 50 D HA 0.436 5.075 4.640 -0.003 0.000 0.240 50 D C -2.179 174.093 176.300 -0.046 0.000 1.146 50 D CA -0.697 53.304 54.000 0.002 0.000 0.897 50 D CB 0.679 41.503 40.800 0.040 0.000 1.197 50 D HN 0.150 nan 8.370 nan 0.000 0.432 51 P HA 0.199 nan 4.420 nan 0.000 0.271 51 P C -1.192 176.041 177.300 -0.110 0.000 1.216 51 P CA -0.139 62.926 63.100 -0.058 0.000 0.771 51 P CB 0.669 32.343 31.700 -0.043 0.000 0.864 52 A N 2.977 125.733 122.820 -0.106 0.000 2.277 52 A HA 0.609 4.928 4.320 -0.003 0.000 0.318 52 A C 0.866 178.371 177.584 -0.132 0.000 1.339 52 A CA -0.147 51.803 52.037 -0.144 0.000 0.875 52 A CB 0.034 18.990 19.000 -0.074 0.000 1.158 52 A HN 0.626 nan 8.150 nan 0.000 0.514 53 G N 1.146 109.720 108.800 -0.378 0.000 3.738 53 G HA2 0.388 4.347 3.960 -0.003 0.000 0.241 53 G HA3 0.388 4.347 3.960 -0.003 0.000 0.241 53 G C 0.340 174.611 174.900 -1.049 0.000 1.068 53 G CA 0.686 45.474 45.100 -0.520 0.000 0.899 53 G HN 1.046 nan 8.290 nan 0.000 0.519 54 T N -1.679 112.241 114.554 -1.057 0.000 2.907 54 T HA 0.770 5.119 4.350 -0.003 0.000 0.290 54 T C -0.891 173.383 174.700 -0.710 0.000 1.066 54 T CA -0.830 60.742 62.100 -0.881 0.000 1.012 54 T CB 2.615 71.144 68.868 -0.567 0.000 1.184 54 T HN 0.239 nan 8.240 nan 0.000 0.522 55 L N 0.771 121.790 121.223 -0.339 0.000 2.370 55 L HA 0.759 5.097 4.340 -0.003 0.000 0.266 55 L C -1.828 175.042 176.870 -0.001 0.000 1.002 55 L CA -1.203 53.683 54.840 0.077 0.000 0.818 55 L CB 1.786 44.035 42.059 0.316 0.000 1.325 55 L HN 0.819 nan 8.230 nan 0.000 0.418 56 Y N 2.307 122.805 120.300 0.330 0.000 2.549 56 Y HA 0.472 5.021 4.550 -0.001 0.000 0.339 56 Y C -1.175 174.940 175.900 0.358 0.000 1.053 56 Y CA -0.350 57.930 58.100 0.301 0.000 1.105 56 Y CB 1.957 40.526 38.460 0.182 0.000 1.258 56 Y HN 0.466 nan 8.280 nan 0.000 0.478 57 Y N 0.923 121.421 120.300 0.331 0.000 2.373 57 Y HA 0.621 5.170 4.550 -0.003 0.000 0.336 57 Y C -1.431 174.503 175.900 0.056 0.000 0.979 57 Y CA -1.273 56.857 58.100 0.049 0.000 1.080 57 Y CB 1.248 39.765 38.460 0.095 0.000 1.190 57 Y HN 0.372 nan 8.280 nan 0.000 0.446 58 V N 8.721 128.329 119.914 -0.510 0.000 2.405 58 V HA 0.092 4.210 4.120 -0.003 0.000 0.264 58 V C 0.965 176.830 176.094 -0.381 0.000 1.048 58 V CA 0.432 62.542 62.300 -0.316 0.000 0.966 58 V CB 0.278 31.955 31.823 -0.243 0.000 1.015 58 V HN 0.925 nan 8.190 nan 0.000 0.477 59 I N 3.122 123.660 120.570 -0.053 0.000 2.385 59 I HA 0.036 4.204 4.170 -0.003 0.000 0.244 59 I C 1.079 177.207 176.117 0.019 0.000 1.089 59 I CA 0.872 62.212 61.300 0.066 0.000 1.410 59 I CB 0.241 38.351 38.000 0.185 0.000 1.117 59 I HN 0.740 nan 8.210 nan 0.000 0.429 60 S N -0.238 115.473 115.700 0.019 0.000 2.569 60 S HA 0.769 5.237 4.470 -0.003 0.000 0.280 60 S C -0.199 174.397 174.600 -0.006 0.000 1.111 60 S CA -0.109 58.097 58.200 0.009 0.000 0.887 60 S CB 2.039 65.257 63.200 0.030 0.000 1.095 60 S HN 0.661 nan 8.310 nan 0.000 0.476 61 G N 0.996 109.785 108.800 -0.018 0.000 2.698 61 G HA2 0.272 4.230 3.960 -0.003 0.000 0.225 61 G HA3 0.272 4.230 3.960 -0.003 0.000 0.225 61 G C -0.312 174.558 174.900 -0.050 0.000 1.345 61 G CA -0.193 44.887 45.100 -0.033 0.000 0.871 61 G HN 2.346 nan 8.290 nan 0.000 0.540 62 S N -1.588 114.071 115.700 -0.069 0.000 2.546 62 S HA 0.934 5.403 4.470 -0.003 0.000 0.274 62 S C -0.149 174.397 174.600 -0.090 0.000 1.121 62 S CA 0.368 58.524 58.200 -0.073 0.000 0.887 62 S CB 1.991 65.129 63.200 -0.103 0.000 1.094 62 S HN 2.399 nan 8.310 nan 0.000 0.474 63 V N -0.883 119.010 119.914 -0.036 0.000 3.164 63 V HA 1.025 5.143 4.120 -0.003 0.000 0.313 63 V C -0.328 175.821 176.094 0.091 0.000 1.188 63 V CA -0.508 61.769 62.300 -0.037 0.000 1.058 63 V CB 1.214 32.986 31.823 -0.085 0.000 1.110 63 V HN 1.521 nan 8.190 nan 0.000 0.453 64 S N 0.555 116.316 115.700 0.100 0.000 2.569 64 S HA 0.812 5.281 4.470 -0.003 0.000 0.280 64 S C -1.210 173.490 174.600 0.167 0.000 1.111 64 S CA -0.759 57.588 58.200 0.244 0.000 0.887 64 S CB 1.871 65.242 63.200 0.284 0.000 1.095 64 S HN 0.830 nan 8.310 nan 0.000 0.476 65 I N 2.416 123.136 120.570 0.250 0.000 2.378 65 I HA 0.513 4.682 4.170 -0.003 0.000 0.291 65 I C -0.560 175.624 176.117 0.112 0.000 0.992 65 I CA -0.958 60.435 61.300 0.156 0.000 1.154 65 I CB 0.929 39.059 38.000 0.216 0.000 1.315 65 I HN 0.736 nan 8.210 nan 0.000 0.448 66 I N 4.570 125.180 120.570 0.067 0.000 2.545 66 I HA 0.602 4.770 4.170 -0.003 0.000 0.292 66 I C 0.093 176.242 176.117 0.052 0.000 1.040 66 I CA -0.890 60.440 61.300 0.051 0.000 1.068 66 I CB 2.305 40.327 38.000 0.036 0.000 1.251 66 I HN 0.588 nan 8.210 nan 0.000 0.424 67 A N 4.871 127.716 122.820 0.041 0.000 2.290 67 A HA 0.497 4.815 4.320 -0.003 0.000 0.310 67 A C -0.330 177.272 177.584 0.030 0.000 1.202 67 A CA -0.338 51.722 52.037 0.039 0.000 0.837 67 A CB 0.827 19.844 19.000 0.028 0.000 1.139 67 A HN 0.807 nan 8.150 nan 0.000 0.509 68 E N 1.529 121.749 120.200 0.034 0.000 2.227 68 E HA 0.464 4.813 4.350 -0.003 0.000 0.268 68 E C -0.866 175.746 176.600 0.020 0.000 0.990 68 E CA -0.533 55.884 56.400 0.027 0.000 0.856 68 E CB 0.824 30.544 29.700 0.034 0.000 1.159 68 E HN 0.631 nan 8.360 nan 0.000 0.401 69 E N 1.719 121.928 120.200 0.015 0.000 2.343 69 E HA 0.137 4.486 4.350 -0.003 0.000 0.270 69 E C -0.778 175.828 176.600 0.011 0.000 0.895 69 E CA -0.449 55.958 56.400 0.011 0.000 0.767 69 E CB 1.690 31.393 29.700 0.006 0.000 1.248 69 E HN 0.545 nan 8.360 nan 0.000 0.440 70 D N 0.176 120.582 120.400 0.009 0.000 2.378 70 D HA -0.086 4.553 4.640 -0.003 0.000 0.222 70 D C 0.026 176.330 176.300 0.007 0.000 0.980 70 D CA 0.871 54.876 54.000 0.009 0.000 0.907 70 D CB 0.293 41.097 40.800 0.007 0.000 0.899 70 D HN 0.188 nan 8.370 nan 0.000 0.527 71 D N -0.387 120.016 120.400 0.005 0.000 2.368 71 D HA 0.027 4.666 4.640 -0.003 0.000 0.218 71 D C 0.082 176.385 176.300 0.004 0.000 1.112 71 D CA 0.045 54.047 54.000 0.004 0.000 0.834 71 D CB 0.475 41.276 40.800 0.001 0.000 0.953 71 D HN -0.097 nan 8.370 nan 0.000 0.505 72 D N 0.042 120.446 120.400 0.006 0.000 3.077 72 D HA -0.179 4.459 4.640 -0.003 0.000 0.212 72 D C -0.107 176.196 176.300 0.005 0.000 1.125 72 D CA 0.538 54.542 54.000 0.007 0.000 0.970 72 D CB -0.614 40.189 40.800 0.005 0.000 1.110 72 D HN 0.292 nan 8.370 nan 0.000 0.419 73 R N 0.698 121.201 120.500 0.004 0.000 2.390 73 R HA 0.471 4.810 4.340 -0.003 0.000 0.291 73 R C 0.390 176.693 176.300 0.005 0.000 1.070 73 R CA 0.046 56.147 56.100 0.002 0.000 1.014 73 R CB 1.084 31.383 30.300 -0.001 0.000 1.007 73 R HN 0.163 nan 8.270 nan 0.000 0.466 74 E N 1.799 122.001 120.200 0.004 0.000 2.299 74 E HA 0.410 4.758 4.350 -0.003 0.000 0.265 74 E C -1.382 175.220 176.600 0.003 0.000 0.911 74 E CA -1.092 55.313 56.400 0.008 0.000 0.789 74 E CB 2.203 31.910 29.700 0.011 0.000 1.246 74 E HN 0.083 nan 8.360 nan 0.000 0.427 75 L N 1.909 123.135 121.223 0.005 0.000 2.446 75 L HA 0.309 4.647 4.340 -0.003 0.000 0.268 75 L C -1.470 175.399 176.870 -0.001 0.000 0.975 75 L CA -0.704 54.133 54.840 -0.004 0.000 0.848 75 L CB 1.725 43.779 42.059 -0.009 0.000 1.225 75 L HN 0.329 nan 8.230 nan 0.000 0.410 76 V N 6.527 126.434 119.914 -0.012 0.000 2.555 76 V HA 0.116 4.234 4.120 -0.003 0.000 0.286 76 V C 1.237 177.296 176.094 -0.058 0.000 1.044 76 V CA 0.086 62.374 62.300 -0.019 0.000 1.026 76 V CB 1.217 33.022 31.823 -0.030 0.000 0.981 76 V HN 0.794 nan 8.190 nan 0.000 0.480 77 L N 4.101 125.313 121.223 -0.018 0.000 2.463 77 L HA 0.508 4.846 4.340 -0.003 0.000 0.219 77 L C 1.006 177.836 176.870 -0.066 0.000 1.088 77 L CA 0.734 55.568 54.840 -0.010 0.000 0.849 77 L CB 0.008 42.109 42.059 0.070 0.000 1.012 77 L HN 0.831 nan 8.230 nan 0.000 0.468 78 G N -1.754 106.962 108.800 -0.139 0.000 2.328 78 G HA2 0.379 4.338 3.960 -0.003 0.000 0.295 78 G HA3 0.379 4.338 3.960 -0.003 0.000 0.295 78 G C -2.239 172.349 174.900 -0.519 0.000 1.413 78 G CA -0.559 44.273 45.100 -0.447 0.000 0.817 78 G HN -0.270 nan 8.290 nan 0.000 0.546 79 Y N -0.654 119.201 120.300 -0.741 0.000 2.409 79 Y HA 0.813 5.362 4.550 -0.003 0.000 0.343 79 Y C -0.499 174.809 175.900 -0.987 0.000 0.973 79 Y CA -1.911 55.842 58.100 -0.579 0.000 1.064 79 Y CB 1.976 40.253 38.460 -0.304 0.000 1.207 79 Y HN 0.428 nan 8.280 nan 0.000 0.452 80 F N 0.489 120.500 119.950 0.101 0.000 2.565 80 F HA 0.767 5.293 4.527 -0.002 0.000 0.313 80 F C 0.611 176.390 175.800 -0.034 0.000 1.091 80 F CA -0.954 57.055 58.000 0.015 0.000 0.915 80 F CB 2.078 41.071 39.000 -0.012 0.000 1.208 80 F HN 0.559 nan 8.300 nan 0.000 0.453 81 G N 0.010 108.860 108.800 0.083 0.000 2.990 81 G HA2 0.501 4.459 3.960 -0.003 0.000 0.208 81 G HA3 0.501 4.459 3.960 -0.003 0.000 0.208 81 G C -0.684 174.180 174.900 -0.061 0.000 1.334 81 G CA -0.776 44.323 45.100 -0.001 0.000 1.024 81 G HN 0.721 nan 8.290 nan 0.000 0.574 82 S N -1.318 114.332 115.700 -0.085 0.000 2.558 82 S HA 0.412 4.880 4.470 -0.003 0.000 0.288 82 S C 1.313 175.790 174.600 -0.205 0.000 1.318 82 S CA 0.838 58.944 58.200 -0.156 0.000 1.056 82 S CB 0.853 64.011 63.200 -0.070 0.000 0.853 82 S HN 2.475 nan 8.310 nan 0.000 0.505 83 G N 1.131 109.655 108.800 -0.459 0.000 2.234 83 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.235 83 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.235 83 G C -0.168 174.420 174.900 -0.520 0.000 0.997 83 G CA 0.011 44.877 45.100 -0.390 0.000 0.623 83 G HN 0.759 nan 8.290 nan 0.000 0.514 84 E N 0.266 120.192 120.200 -0.457 0.000 2.313 84 E HA 0.541 4.889 4.350 -0.003 0.000 0.276 84 E C -0.505 175.863 176.600 -0.386 0.000 1.031 84 E CA -0.319 55.922 56.400 -0.264 0.000 0.857 84 E CB 0.633 30.312 29.700 -0.035 0.000 1.040 84 E HN 0.217 nan 8.360 nan 0.000 0.408 85 F N 1.513 121.448 119.950 -0.024 0.000 2.408 85 F HA 0.257 4.782 4.527 -0.003 0.000 0.344 85 F C 0.532 176.342 175.800 0.018 0.000 1.112 85 F CA -0.702 57.343 58.000 0.076 0.000 1.096 85 F CB 1.205 40.274 39.000 0.115 0.000 1.129 85 F HN 0.101 nan 8.300 nan 0.000 0.486 86 V N -0.281 119.793 119.914 0.266 0.000 3.040 86 V HA 0.918 5.037 4.120 -0.003 0.000 0.312 86 V C 0.266 176.609 176.094 0.414 0.000 1.115 86 V CA -0.797 61.613 62.300 0.184 0.000 0.998 86 V CB 1.187 33.012 31.823 0.003 0.000 1.042 86 V HN 1.132 nan 8.190 nan 0.000 0.433 87 G N 1.536 110.606 108.800 0.450 0.000 2.176 87 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.252 87 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.252 87 G C 0.544 175.681 174.900 0.395 0.000 1.024 87 G CA 0.698 46.129 45.100 0.551 0.000 0.755 87 G HN 1.550 nan 8.290 nan 0.000 0.507 88 E N -0.160 120.238 120.200 0.329 0.000 2.478 88 E HA 0.104 4.452 4.350 -0.003 0.000 0.194 88 E C 2.050 178.766 176.600 0.193 0.000 1.045 88 E CA 0.542 57.111 56.400 0.280 0.000 0.868 88 E CB -0.394 29.475 29.700 0.281 0.000 0.885 88 E HN 0.610 nan 8.360 nan 0.000 0.505 89 M N 1.104 120.819 119.600 0.191 0.000 2.082 89 M HA -0.098 4.380 4.480 -0.003 0.000 0.258 89 M C 1.972 178.287 176.300 0.025 0.000 1.069 89 M CA 2.362 57.749 55.300 0.146 0.000 1.102 89 M CB -0.506 32.157 32.600 0.105 0.000 1.336 89 M HN 0.241 nan 8.290 nan 0.000 0.404 90 G N 0.097 108.880 108.800 -0.029 0.000 2.586 90 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.215 90 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.215 90 G C 1.202 175.523 174.900 -0.966 0.000 1.128 90 G CA 0.547 45.508 45.100 -0.233 0.000 0.774 90 G HN 0.460 nan 8.290 nan 0.000 0.543 91 L N -1.134 119.426 121.223 -1.105 0.000 2.179 91 L HA 0.332 4.671 4.340 -0.003 0.000 0.208 91 L C 1.968 178.337 176.870 -0.834 0.000 1.096 91 L CA 1.415 55.530 54.840 -1.208 0.000 0.779 91 L CB -0.241 41.167 42.059 -1.084 0.000 0.922 91 L HN 0.202 nan 8.230 nan 0.000 0.443 92 F N -1.159 118.638 119.950 -0.255 0.000 2.559 92 F HA 0.311 4.838 4.527 -0.001 0.000 0.286 92 F C 0.905 176.636 175.800 -0.115 0.000 1.108 92 F CA -0.139 57.775 58.000 -0.142 0.000 1.436 92 F CB 0.127 39.068 39.000 -0.099 0.000 1.130 92 F HN -0.279 nan 8.300 nan 0.000 0.584 93 I N 1.125 121.728 120.570 0.055 0.000 2.390 93 I HA 0.147 4.315 4.170 -0.003 0.000 0.283 93 I C -0.134 175.968 176.117 -0.026 0.000 1.016 93 I CA -0.774 60.539 61.300 0.021 0.000 1.151 93 I CB 0.893 38.915 38.000 0.037 0.000 1.293 93 I HN -0.145 nan 8.210 nan 0.000 0.458 94 E N 4.612 124.796 120.200 -0.027 0.000 2.603 94 E HA 0.018 4.367 4.350 -0.003 0.000 0.242 94 E C -0.479 176.118 176.600 -0.005 0.000 1.083 94 E CA 0.442 56.828 56.400 -0.024 0.000 0.950 94 E CB 0.600 30.291 29.700 -0.015 0.000 0.952 94 E HN 0.550 nan 8.360 nan 0.000 0.498 95 S N 2.577 118.280 115.700 0.005 0.000 2.579 95 S HA 0.280 4.749 4.470 -0.003 0.000 0.272 95 S C -0.286 174.332 174.600 0.030 0.000 1.141 95 S CA -0.696 57.513 58.200 0.015 0.000 0.843 95 S CB 1.021 64.230 63.200 0.015 0.000 1.122 95 S HN 0.461 nan 8.310 nan 0.000 0.468 96 D N 0.983 121.393 120.400 0.016 0.000 2.433 96 D HA 0.151 4.789 4.640 -0.003 0.000 0.211 96 D C 0.437 176.732 176.300 -0.008 0.000 1.114 96 D CA 0.044 54.051 54.000 0.011 0.000 0.837 96 D CB 0.231 41.033 40.800 0.004 0.000 0.984 96 D HN 0.556 nan 8.370 nan 0.000 0.505 97 T N -2.453 112.094 114.554 -0.011 0.000 2.896 97 T HA 0.558 4.906 4.350 -0.003 0.000 0.297 97 T C -0.129 174.539 174.700 -0.053 0.000 1.108 97 T CA -1.052 61.029 62.100 -0.033 0.000 1.004 97 T CB 2.710 71.570 68.868 -0.014 0.000 1.159 97 T HN -0.220 nan 8.240 nan 0.000 0.499 98 R N 1.250 121.692 120.500 -0.096 0.000 2.531 98 R HA 0.402 4.740 4.340 -0.003 0.000 0.273 98 R C 0.551 176.849 176.300 -0.004 0.000 1.070 98 R CA -0.508 55.515 56.100 -0.127 0.000 1.112 98 R CB 0.500 30.646 30.300 -0.257 0.000 1.049 98 R HN 0.784 nan 8.270 nan 0.000 0.508 99 E N 0.439 120.664 120.200 0.042 0.000 2.562 99 E HA 0.104 4.452 4.350 -0.003 0.000 0.214 99 E C 0.413 177.077 176.600 0.106 0.000 0.979 99 E CA 0.130 56.570 56.400 0.066 0.000 1.002 99 E CB 0.792 30.524 29.700 0.052 0.000 1.048 99 E HN 0.431 nan 8.360 nan 0.000 0.488 100 V N -2.336 117.687 119.914 0.183 0.000 3.182 100 V HA 0.562 4.680 4.120 -0.003 0.000 0.308 100 V C -0.396 175.859 176.094 0.269 0.000 1.240 100 V CA -1.196 61.219 62.300 0.193 0.000 1.063 100 V CB 2.070 33.998 31.823 0.174 0.000 1.076 100 V HN -0.111 nan 8.190 nan 0.000 0.446 101 I N 1.990 122.640 120.570 0.134 0.000 2.385 101 I HA 0.466 4.635 4.170 -0.003 0.000 0.294 101 I C -0.800 175.230 176.117 -0.146 0.000 0.988 101 I CA -0.543 60.780 61.300 0.039 0.000 1.265 101 I CB 1.620 39.627 38.000 0.012 0.000 1.388 101 I HN 0.545 nan 8.210 nan 0.000 0.480 102 L N 7.742 128.667 121.223 -0.497 0.000 2.295 102 L HA 0.481 4.820 4.340 -0.003 0.000 0.281 102 L C -0.430 176.169 176.870 -0.451 0.000 1.018 102 L CA -0.109 54.331 54.840 -0.665 0.000 0.841 102 L CB 0.723 41.901 42.059 -1.470 0.000 1.218 102 L HN 0.569 nan 8.230 nan 0.000 0.424 103 R N 2.713 123.061 120.500 -0.253 0.000 2.494 103 R HA 0.614 4.953 4.340 -0.003 0.000 0.305 103 R C -0.618 175.583 176.300 -0.165 0.000 0.959 103 R CA -0.312 55.679 56.100 -0.182 0.000 0.864 103 R CB 1.279 31.521 30.300 -0.096 0.000 1.159 103 R HN 0.777 nan 8.270 nan 0.000 0.446 104 T N 1.563 116.016 114.554 -0.168 0.000 2.884 104 T HA 0.240 4.588 4.350 -0.003 0.000 0.298 104 T C 0.813 175.444 174.700 -0.114 0.000 0.998 104 T CA -0.725 61.290 62.100 -0.142 0.000 1.124 104 T CB 1.302 70.105 68.868 -0.108 0.000 0.931 104 T HN 0.514 nan 8.240 nan 0.000 0.531 105 R N 0.966 121.386 120.500 -0.133 0.000 2.335 105 R HA 0.221 4.560 4.340 -0.003 0.000 0.210 105 R C 0.942 177.164 176.300 -0.131 0.000 0.892 105 R CA 0.386 56.387 56.100 -0.164 0.000 1.048 105 R CB 0.202 30.329 30.300 -0.288 0.000 1.067 105 R HN 0.965 nan 8.270 nan 0.000 0.524 106 T N -3.560 110.935 114.554 -0.098 0.000 2.787 106 T HA 0.263 4.611 4.350 -0.003 0.000 0.297 106 T C -0.463 174.216 174.700 -0.036 0.000 1.221 106 T CA -0.784 61.276 62.100 -0.067 0.000 1.006 106 T CB 2.039 70.867 68.868 -0.066 0.000 1.328 106 T HN -0.060 nan 8.240 nan 0.000 0.509 107 Q N -0.498 119.293 119.800 -0.015 0.000 2.361 107 Q HA 0.469 4.807 4.340 -0.003 0.000 0.276 107 Q C -1.111 174.904 176.000 0.025 0.000 1.022 107 Q CA -0.149 55.663 55.803 0.015 0.000 0.898 107 Q CB 0.176 28.922 28.738 0.014 0.000 1.246 107 Q HN 0.784 nan 8.270 nan 0.000 0.410 108 C N 2.777 122.121 119.300 0.073 0.000 2.994 108 C HA 0.483 4.941 4.460 -0.003 0.000 0.304 108 C C -0.927 174.162 174.990 0.164 0.000 1.273 108 C CA -0.719 58.347 59.018 0.080 0.000 1.537 108 C CB 2.045 29.797 27.740 0.019 0.000 2.001 108 C HN 0.874 nan 8.230 nan 0.000 0.471 109 E N 1.775 122.055 120.200 0.133 0.000 2.185 109 E HA 0.620 4.968 4.350 -0.003 0.000 0.261 109 E C -1.583 175.135 176.600 0.196 0.000 0.879 109 E CA -0.149 56.358 56.400 0.178 0.000 0.756 109 E CB 0.870 30.644 29.700 0.123 0.000 1.152 109 E HN 0.537 nan 8.360 nan 0.000 0.416 110 L N 2.267 123.677 121.223 0.312 0.000 2.346 110 L HA 0.693 5.032 4.340 -0.003 0.000 0.274 110 L C -0.239 176.874 176.870 0.406 0.000 1.007 110 L CA -1.082 53.943 54.840 0.308 0.000 0.818 110 L CB 1.912 44.098 42.059 0.212 0.000 1.284 110 L HN 0.489 nan 8.230 nan 0.000 0.424 111 A N 2.350 125.421 122.820 0.419 0.000 2.249 111 A HA 0.505 4.824 4.320 -0.003 0.000 0.314 111 A C -0.445 177.354 177.584 0.359 0.000 1.290 111 A CA -0.387 51.875 52.037 0.374 0.000 0.893 111 A CB 0.751 19.978 19.000 0.379 0.000 1.165 111 A HN 0.790 nan 8.150 nan 0.000 0.530 112 E N 2.149 122.488 120.200 0.232 0.000 2.214 112 E HA 0.751 5.099 4.350 -0.003 0.000 0.274 112 E C -1.357 175.208 176.600 -0.060 0.000 0.977 112 E CA -0.582 55.808 56.400 -0.016 0.000 0.827 112 E CB 1.297 30.907 29.700 -0.150 0.000 1.130 112 E HN 0.665 nan 8.360 nan 0.000 0.394 113 I N 2.558 123.042 120.570 -0.144 0.000 2.731 113 I HA 0.152 4.321 4.170 -0.003 0.000 0.289 113 I C -0.816 175.187 176.117 -0.189 0.000 1.399 113 I CA -0.426 60.789 61.300 -0.142 0.000 1.048 113 I CB 1.797 39.698 38.000 -0.165 0.000 1.345 113 I HN 0.717 nan 8.210 nan 0.000 0.425 114 S N 5.583 121.165 115.700 -0.197 0.000 2.579 114 S HA 0.155 4.624 4.470 -0.003 0.000 0.275 114 S C 0.808 175.320 174.600 -0.148 0.000 1.345 114 S CA 0.040 58.091 58.200 -0.248 0.000 1.031 114 S CB 0.637 63.730 63.200 -0.179 0.000 0.892 114 S HN 0.582 nan 8.310 nan 0.000 0.529 115 Y N 1.416 121.638 120.300 -0.130 0.000 2.145 115 Y HA -0.051 4.497 4.550 -0.003 0.000 0.286 115 Y C 2.527 178.337 175.900 -0.151 0.000 1.145 115 Y CA 1.578 59.587 58.100 -0.152 0.000 1.148 115 Y CB -1.126 37.251 38.460 -0.138 0.000 0.981 115 Y HN 0.778 nan 8.280 nan 0.000 0.507 116 E N -0.219 120.009 120.200 0.046 0.000 2.153 116 E HA -0.224 4.124 4.350 -0.003 0.000 0.194 116 E C 2.285 178.854 176.600 -0.051 0.000 0.988 116 E CA 1.036 57.431 56.400 -0.009 0.000 0.811 116 E CB -0.203 29.489 29.700 -0.013 0.000 0.746 116 E HN 0.330 nan 8.360 nan 0.000 0.466 117 R N 0.670 121.126 120.500 -0.074 0.000 2.066 117 R HA -0.102 4.237 4.340 -0.003 0.000 0.232 117 R C 2.241 178.449 176.300 -0.153 0.000 1.131 117 R CA 0.713 56.752 56.100 -0.101 0.000 0.955 117 R CB -0.214 30.023 30.300 -0.106 0.000 0.851 117 R HN 0.099 nan 8.270 nan 0.000 0.432 118 L N 0.664 121.776 121.223 -0.186 0.000 2.376 118 L HA -0.092 4.246 4.340 -0.003 0.000 0.219 118 L C 1.673 178.286 176.870 -0.429 0.000 1.133 118 L CA 1.502 56.133 54.840 -0.348 0.000 0.816 118 L CB -0.142 41.704 42.059 -0.356 0.000 0.933 118 L HN 0.211 nan 8.230 nan 0.000 0.449 119 Q N -0.680 118.998 119.800 -0.204 0.000 2.020 119 Q HA -0.182 4.157 4.340 -0.003 0.000 0.198 119 Q C 2.156 178.150 176.000 -0.010 0.000 0.974 119 Q CA 1.623 57.382 55.803 -0.074 0.000 0.829 119 Q CB -0.346 28.372 28.738 -0.033 0.000 0.894 119 Q HN 0.628 nan 8.270 nan 0.000 0.433 120 Q N 0.428 120.202 119.800 -0.044 0.000 2.030 120 Q HA -0.138 4.201 4.340 -0.003 0.000 0.204 120 Q C 2.374 178.358 176.000 -0.026 0.000 0.986 120 Q CA 1.152 56.938 55.803 -0.027 0.000 0.843 120 Q CB -0.215 28.496 28.738 -0.046 0.000 0.904 120 Q HN 0.290 nan 8.270 nan 0.000 0.420 121 L N -0.346 120.821 121.223 -0.094 0.000 2.013 121 L HA -0.225 4.113 4.340 -0.003 0.000 0.212 121 L C 2.283 179.203 176.870 0.082 0.000 1.073 121 L CA 1.399 56.173 54.840 -0.110 0.000 0.753 121 L CB -0.509 41.397 42.059 -0.256 0.000 0.890 121 L HN 0.298 nan 8.230 nan 0.000 0.432 122 F N -0.584 119.337 119.950 -0.048 0.000 2.250 122 F HA -0.249 4.277 4.527 -0.002 0.000 0.301 122 F C 2.704 178.488 175.800 -0.027 0.000 1.077 122 F CA 0.292 58.275 58.000 -0.028 0.000 1.348 122 F CB 0.041 39.023 39.000 -0.029 0.000 1.040 122 F HN 0.267 nan 8.300 nan 0.000 0.509 123 Q N -0.386 119.509 119.800 0.159 0.000 2.269 123 Q HA -0.048 4.291 4.340 -0.003 0.000 0.201 123 Q C 1.624 177.651 176.000 0.045 0.000 0.946 123 Q CA 1.710 57.558 55.803 0.075 0.000 0.877 123 Q CB 0.004 28.771 28.738 0.049 0.000 0.963 123 Q HN 0.493 nan 8.270 nan 0.000 0.472 124 T N -3.939 110.639 114.554 0.040 0.000 2.964 124 T HA 0.092 4.441 4.350 -0.003 0.000 0.161 124 T C 1.708 176.425 174.700 0.027 0.000 0.859 124 T CA 0.478 62.592 62.100 0.024 0.000 1.015 124 T CB -0.588 68.286 68.868 0.009 0.000 2.138 124 T HN -0.019 nan 8.240 nan 0.000 0.367 125 S N 0.676 116.382 115.700 0.010 0.000 2.392 125 S HA -0.012 4.456 4.470 -0.003 0.000 0.232 125 S C 1.556 176.182 174.600 0.044 0.000 1.041 125 S CA 1.352 59.565 58.200 0.021 0.000 1.026 125 S CB -0.921 62.276 63.200 -0.004 0.000 0.845 125 S HN 0.482 nan 8.310 nan 0.000 0.465 126 L N 1.052 122.307 121.223 0.052 0.000 2.741 126 L HA 0.252 4.590 4.340 -0.003 0.000 0.237 126 L C 2.082 179.044 176.870 0.154 0.000 1.178 126 L CA 0.176 55.097 54.840 0.134 0.000 0.973 126 L CB -0.152 42.023 42.059 0.194 0.000 1.255 126 L HN 0.297 nan 8.230 nan 0.000 0.498 127 S N 1.767 117.521 115.700 0.089 0.000 2.383 127 S HA -0.079 4.390 4.470 -0.003 0.000 0.229 127 S C -0.324 174.273 174.600 -0.003 0.000 1.030 127 S CA 1.448 59.668 58.200 0.034 0.000 1.002 127 S CB -0.387 62.826 63.200 0.022 0.000 0.829 127 S HN 0.267 nan 8.310 nan 0.000 0.467 128 P HA 0.081 nan 4.420 nan 0.000 0.222 128 P C 0.509 177.814 177.300 0.009 0.000 1.153 128 P CA 0.820 63.926 63.100 0.009 0.000 0.798 128 P CB -0.028 31.688 31.700 0.026 0.000 0.796 129 D N -0.913 119.513 120.400 0.043 0.000 2.349 129 D HA 0.076 4.714 4.640 -0.003 0.000 0.215 129 D C 1.834 178.129 176.300 -0.008 0.000 1.016 129 D CA 0.417 54.457 54.000 0.065 0.000 0.870 129 D CB -0.128 40.766 40.800 0.156 0.000 0.917 129 D HN 0.026 nan 8.370 nan 0.000 0.524 130 A N 2.302 125.028 122.820 -0.158 0.000 1.869 130 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 130 A C -0.159 177.196 177.584 -0.382 0.000 1.203 130 A CA 1.599 53.295 52.037 -0.568 0.000 0.638 130 A CB -1.588 17.059 19.000 -0.588 0.000 0.831 130 A HN 0.181 nan 8.150 nan 0.000 0.450 131 P HA -0.120 nan 4.420 nan 0.000 0.216 131 P C 1.578 178.871 177.300 -0.011 0.000 1.153 131 P CA 1.284 64.325 63.100 -0.100 0.000 0.848 131 P CB -0.128 31.525 31.700 -0.078 0.000 0.787 132 R N -0.660 119.842 120.500 0.004 0.000 2.081 132 R HA -0.053 4.286 4.340 -0.003 0.000 0.235 132 R C 2.338 178.709 176.300 0.117 0.000 1.131 132 R CA 1.288 57.436 56.100 0.080 0.000 0.960 132 R CB -0.925 29.418 30.300 0.072 0.000 0.856 132 R HN 0.242 nan 8.270 nan 0.000 0.436 133 I N 0.769 121.378 120.570 0.065 0.000 2.252 133 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 133 I C 2.204 178.322 176.117 0.000 0.000 1.102 133 I CA 1.232 62.561 61.300 0.048 0.000 1.385 133 I CB -0.240 37.852 38.000 0.154 0.000 1.064 133 I HN 0.133 nan 8.210 nan 0.000 0.414 134 L N -0.551 120.674 121.223 0.004 0.000 2.056 134 L HA -0.251 4.088 4.340 -0.003 0.000 0.207 134 L C 2.693 179.607 176.870 0.072 0.000 1.078 134 L CA 1.456 56.324 54.840 0.046 0.000 0.749 134 L CB -0.764 41.294 42.059 -0.002 0.000 0.901 134 L HN 0.221 nan 8.230 nan 0.000 0.433 135 Y N 0.760 121.052 120.300 -0.014 0.000 2.145 135 Y HA -0.286 4.262 4.550 -0.003 0.000 0.286 135 Y C 2.484 178.400 175.900 0.026 0.000 1.145 135 Y CA 1.288 59.389 58.100 0.001 0.000 1.148 135 Y CB -0.345 38.115 38.460 -0.000 0.000 0.981 135 Y HN 0.104 nan 8.280 nan 0.000 0.507 136 A N 0.319 123.170 122.820 0.052 0.000 1.940 136 A HA -0.177 4.142 4.320 -0.003 0.000 0.219 136 A C 2.308 179.889 177.584 -0.005 0.000 1.176 136 A CA 1.992 54.050 52.037 0.036 0.000 0.631 136 A CB -1.112 18.013 19.000 0.208 0.000 0.814 136 A HN 0.590 nan 8.150 nan 0.000 0.446 137 I N -0.604 119.945 120.570 -0.035 0.000 2.439 137 I HA -0.143 4.026 4.170 -0.003 0.000 0.251 137 I C 2.649 178.719 176.117 -0.078 0.000 1.139 137 I CA 0.881 62.168 61.300 -0.022 0.000 1.438 137 I CB -0.572 37.411 38.000 -0.030 0.000 1.085 137 I HN 0.407 nan 8.210 nan 0.000 0.427 138 G N 0.738 109.445 108.800 -0.155 0.000 2.418 138 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.217 138 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.217 138 G C 1.714 176.464 174.900 -0.251 0.000 1.158 138 G CA 0.805 45.767 45.100 -0.230 0.000 0.771 138 G HN 0.220 nan 8.290 nan 0.000 0.545 139 V N 0.491 120.201 119.914 -0.339 0.000 2.287 139 V HA -0.269 3.849 4.120 -0.003 0.000 0.248 139 V C 2.914 178.952 176.094 -0.093 0.000 1.053 139 V CA 2.339 64.489 62.300 -0.251 0.000 1.027 139 V CB -0.635 31.034 31.823 -0.257 0.000 0.646 139 V HN 0.430 nan 8.190 nan 0.000 0.447 140 Q N -0.628 119.151 119.800 -0.035 0.000 2.050 140 Q HA -0.145 4.194 4.340 -0.003 0.000 0.202 140 Q C 2.333 178.336 176.000 0.004 0.000 0.980 140 Q CA 1.537 57.360 55.803 0.033 0.000 0.840 140 Q CB -0.227 28.570 28.738 0.098 0.000 0.898 140 Q HN 0.541 nan 8.270 nan 0.000 0.424 141 L N 0.143 121.336 121.223 -0.049 0.000 2.083 141 L HA -0.195 4.144 4.340 -0.003 0.000 0.209 141 L C 2.648 179.480 176.870 -0.063 0.000 1.083 141 L CA 1.127 55.920 54.840 -0.078 0.000 0.752 141 L CB -0.503 41.453 42.059 -0.173 0.000 0.899 141 L HN 0.253 nan 8.230 nan 0.000 0.433 142 S N 0.003 115.657 115.700 -0.076 0.000 2.382 142 S HA -0.194 4.275 4.470 -0.003 0.000 0.228 142 S C 1.982 176.570 174.600 -0.019 0.000 1.027 142 S CA 1.259 59.424 58.200 -0.059 0.000 0.991 142 S CB 0.000 63.152 63.200 -0.079 0.000 0.823 142 S HN 0.357 nan 8.310 nan 0.000 0.469 143 K N 0.366 120.769 120.400 0.005 0.000 2.062 143 K HA 0.040 4.358 4.320 -0.003 0.000 0.205 143 K C 2.564 179.198 176.600 0.057 0.000 1.051 143 K CA 1.163 57.471 56.287 0.034 0.000 0.941 143 K CB -0.171 32.366 32.500 0.061 0.000 0.719 143 K HN 0.341 nan 8.250 nan 0.000 0.440 144 R N 0.679 121.229 120.500 0.085 0.000 2.096 144 R HA -0.120 4.218 4.340 -0.003 0.000 0.235 144 R C 2.320 178.650 176.300 0.050 0.000 1.127 144 R CA 0.966 57.132 56.100 0.110 0.000 0.968 144 R CB -0.420 29.952 30.300 0.120 0.000 0.861 144 R HN 0.087 nan 8.270 nan 0.000 0.440 145 L N 0.904 122.136 121.223 0.016 0.000 2.046 145 L HA -0.127 4.212 4.340 -0.003 0.000 0.208 145 L C 1.998 178.869 176.870 0.002 0.000 1.077 145 L CA 1.499 56.338 54.840 -0.001 0.000 0.747 145 L CB -0.535 41.511 42.059 -0.023 0.000 0.896 145 L HN 0.129 nan 8.230 nan 0.000 0.432 146 L N -0.475 120.750 121.223 0.004 0.000 2.027 146 L HA -0.169 4.169 4.340 -0.003 0.000 0.206 146 L C 2.060 178.932 176.870 0.004 0.000 1.074 146 L CA 1.900 56.742 54.840 0.003 0.000 0.745 146 L CB -1.046 41.015 42.059 0.003 0.000 0.898 146 L HN 0.285 nan 8.230 nan 0.000 0.433 147 D N -1.002 119.403 120.400 0.008 0.000 2.117 147 D HA -0.158 4.481 4.640 -0.003 0.000 0.197 147 D C 2.048 178.344 176.300 -0.007 0.000 0.987 147 D CA 1.893 55.891 54.000 -0.004 0.000 0.829 147 D CB -0.311 40.484 40.800 -0.007 0.000 0.961 147 D HN 0.375 nan 8.370 nan 0.000 0.460 148 T N -0.236 114.321 114.554 0.006 0.000 2.951 148 T HA -0.066 4.283 4.350 -0.003 0.000 0.268 148 T C 1.951 176.646 174.700 -0.007 0.000 1.073 148 T CA 1.187 63.288 62.100 0.001 0.000 1.134 148 T CB -0.249 68.627 68.868 0.014 0.000 0.884 148 T HN 0.123 nan 8.240 nan 0.000 0.479 149 T N 1.730 116.282 114.554 -0.003 0.000 2.812 149 T HA -0.009 4.340 4.350 -0.003 0.000 0.264 149 T C 2.187 176.887 174.700 -0.000 0.000 1.042 149 T CA 0.847 62.946 62.100 -0.002 0.000 1.140 149 T CB -0.082 68.787 68.868 0.003 0.000 0.870 149 T HN 0.343 nan 8.240 nan 0.000 0.445 150 R N 0.833 121.334 120.500 0.001 0.000 2.092 150 R HA 0.039 4.377 4.340 -0.003 0.000 0.231 150 R C 2.560 178.857 176.300 -0.006 0.000 1.119 150 R CA 1.008 57.111 56.100 0.005 0.000 0.970 150 R CB -0.118 30.183 30.300 0.002 0.000 0.864 150 R HN 0.258 nan 8.270 nan 0.000 0.440 151 K N 0.581 120.969 120.400 -0.020 0.000 2.097 151 K HA -0.105 4.213 4.320 -0.003 0.000 0.206 151 K C 2.034 178.608 176.600 -0.044 0.000 1.049 151 K CA 1.293 57.561 56.287 -0.033 0.000 0.933 151 K CB -0.044 32.432 32.500 -0.039 0.000 0.717 151 K HN 0.154 nan 8.250 nan 0.000 0.442 152 A N 0.630 123.423 122.820 -0.044 0.000 1.877 152 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 152 A C 2.182 179.695 177.584 -0.118 0.000 1.186 152 A CA 2.053 54.046 52.037 -0.073 0.000 0.620 152 A CB -0.648 18.318 19.000 -0.058 0.000 0.822 152 A HN 0.318 nan 8.150 nan 0.000 0.443 153 S N -0.334 115.327 115.700 -0.065 0.000 2.359 153 S HA -0.185 4.283 4.470 -0.003 0.000 0.224 153 S C 2.080 176.654 174.600 -0.044 0.000 1.035 153 S CA 1.508 59.686 58.200 -0.035 0.000 1.018 153 S CB -0.350 62.919 63.200 0.115 0.000 0.876 153 S HN 0.604 nan 8.310 nan 0.000 0.448 154 R N 0.656 121.150 120.500 -0.010 0.000 2.096 154 R HA 0.037 4.376 4.340 -0.003 0.000 0.235 154 R C 2.213 178.484 176.300 -0.049 0.000 1.127 154 R CA 0.983 57.086 56.100 0.004 0.000 0.968 154 R CB -0.552 29.749 30.300 0.001 0.000 0.861 154 R HN 0.363 nan 8.270 nan 0.000 0.440 155 L N 0.140 121.308 121.223 -0.091 0.000 2.201 155 L HA -0.110 4.228 4.340 -0.003 0.000 0.212 155 L C 2.568 179.329 176.870 -0.181 0.000 1.105 155 L CA 0.989 55.765 54.840 -0.107 0.000 0.775 155 L CB -0.383 41.618 42.059 -0.096 0.000 0.913 155 L HN 0.234 nan 8.230 nan 0.000 0.440 156 A N -0.558 122.056 122.820 -0.344 0.000 1.898 156 A HA -0.060 4.259 4.320 -0.003 0.000 0.214 156 A C 1.729 178.960 177.584 -0.589 0.000 1.183 156 A CA 1.218 52.878 52.037 -0.629 0.000 0.622 156 A CB -0.294 18.014 19.000 -1.154 0.000 0.824 156 A HN 0.338 nan 8.150 nan 0.000 0.444 157 F N -0.604 119.341 119.950 -0.007 0.000 2.653 157 F HA 0.390 4.916 4.527 -0.002 0.000 0.288 157 F C 0.536 176.332 175.800 -0.007 0.000 1.121 157 F CA -0.506 57.490 58.000 -0.007 0.000 1.384 157 F CB -0.215 38.781 39.000 -0.007 0.000 1.115 157 F HN -0.086 nan 8.300 nan 0.000 0.599 158 L N 1.755 123.058 121.223 0.133 0.000 2.357 158 L HA 0.317 4.655 4.340 -0.003 0.000 0.273 158 L C -0.142 176.752 176.870 0.039 0.000 1.080 158 L CA -1.083 53.805 54.840 0.079 0.000 0.803 158 L CB 0.519 42.613 42.059 0.058 0.000 1.174 158 L HN 0.061 nan 8.230 nan 0.000 0.443 159 D N 1.305 121.724 120.400 0.032 0.000 2.377 159 D HA 0.112 4.750 4.640 -0.003 0.000 0.245 159 D C 1.046 177.350 176.300 0.007 0.000 1.196 159 D CA -0.679 53.331 54.000 0.017 0.000 0.962 159 D CB 0.927 41.736 40.800 0.016 0.000 1.127 159 D HN 0.166 nan 8.370 nan 0.000 0.471 160 V N 0.712 120.626 119.914 -0.000 0.000 2.250 160 V HA -0.328 3.791 4.120 -0.003 0.000 0.250 160 V C 2.505 178.596 176.094 -0.005 0.000 1.060 160 V CA 2.761 65.057 62.300 -0.006 0.000 1.030 160 V CB -1.209 30.608 31.823 -0.009 0.000 0.643 160 V HN 0.731 nan 8.190 nan 0.000 0.445 161 T N -0.497 114.055 114.554 -0.003 0.000 2.665 161 T HA -0.280 4.068 4.350 -0.003 0.000 0.268 161 T C 1.779 176.481 174.700 0.003 0.000 1.035 161 T CA 2.020 64.118 62.100 -0.003 0.000 1.151 161 T CB -0.477 68.390 68.868 -0.001 0.000 0.862 161 T HN 0.597 nan 8.240 nan 0.000 0.438 162 D N 0.800 121.205 120.400 0.009 0.000 2.097 162 D HA -0.084 4.555 4.640 -0.003 0.000 0.195 162 D C 2.385 178.694 176.300 0.016 0.000 0.989 162 D CA 1.087 55.096 54.000 0.016 0.000 0.827 162 D CB -0.099 40.713 40.800 0.020 0.000 0.966 162 D HN 0.281 nan 8.370 nan 0.000 0.456 163 R N 0.013 120.517 120.500 0.008 0.000 2.091 163 R HA -0.087 4.252 4.340 -0.003 0.000 0.238 163 R C 2.630 178.927 176.300 -0.004 0.000 1.136 163 R CA 0.970 57.070 56.100 0.000 0.000 0.959 163 R CB -0.419 29.875 30.300 -0.010 0.000 0.856 163 R HN 0.356 nan 8.270 nan 0.000 0.437 164 I N 0.445 121.010 120.570 -0.008 0.000 2.252 164 I HA -0.228 3.941 4.170 -0.003 0.000 0.245 164 I C 2.327 178.437 176.117 -0.011 0.000 1.102 164 I CA 1.001 62.291 61.300 -0.018 0.000 1.385 164 I CB -0.181 37.804 38.000 -0.025 0.000 1.064 164 I HN -0.043 nan 8.210 nan 0.000 0.414 165 V N 0.798 120.719 119.914 0.012 0.000 2.295 165 V HA -0.265 3.853 4.120 -0.003 0.000 0.246 165 V C 2.570 178.736 176.094 0.120 0.000 1.049 165 V CA 1.799 64.133 62.300 0.056 0.000 1.024 165 V CB -0.717 31.152 31.823 0.078 0.000 0.648 165 V HN 0.363 nan 8.190 nan 0.000 0.447 166 R N -0.365 120.183 120.500 0.080 0.000 2.073 166 R HA -0.150 4.188 4.340 -0.003 0.000 0.234 166 R C 2.457 178.792 176.300 0.058 0.000 1.134 166 R CA 1.996 58.144 56.100 0.080 0.000 0.952 166 R CB -0.823 29.498 30.300 0.035 0.000 0.850 166 R HN 0.485 nan 8.270 nan 0.000 0.433 167 T N 1.892 116.453 114.554 0.012 0.000 2.699 167 T HA -0.154 4.195 4.350 -0.003 0.000 0.268 167 T C 1.893 176.578 174.700 -0.026 0.000 1.036 167 T CA 1.297 63.386 62.100 -0.019 0.000 1.147 167 T CB -0.215 68.629 68.868 -0.039 0.000 0.862 167 T HN 0.137 nan 8.240 nan 0.000 0.446 168 L N 0.078 121.272 121.223 -0.047 0.000 2.017 168 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 168 L C 2.514 179.309 176.870 -0.125 0.000 1.073 168 L CA 1.343 56.114 54.840 -0.115 0.000 0.745 168 L CB -0.668 41.270 42.059 -0.202 0.000 0.894 168 L HN 0.366 nan 8.230 nan 0.000 0.432 169 H N -0.829 118.227 119.070 -0.023 0.000 2.563 169 H HA -0.082 4.473 4.556 -0.003 0.000 0.272 169 H C 1.113 176.431 175.328 -0.015 0.000 1.005 169 H CA 0.849 56.888 56.048 -0.015 0.000 1.171 169 H CB 0.111 29.865 29.762 -0.012 0.000 1.351 169 H HN 0.401 nan 8.280 nan 0.000 0.602 170 D N -0.470 119.967 120.400 0.062 0.000 2.338 170 D HA 0.036 4.675 4.640 -0.003 0.000 0.224 170 D C 2.241 178.541 176.300 0.000 0.000 0.967 170 D CA 0.079 54.092 54.000 0.022 0.000 0.896 170 D CB 0.341 41.136 40.800 -0.008 0.000 1.028 170 D HN 0.172 nan 8.370 nan 0.000 0.493 171 L N 0.067 121.283 121.223 -0.011 0.000 2.109 171 L HA -0.037 4.302 4.340 -0.003 0.000 0.207 171 L C 2.016 178.890 176.870 0.006 0.000 1.086 171 L CA 0.729 55.568 54.840 -0.002 0.000 0.760 171 L CB -0.123 41.938 42.059 0.004 0.000 0.910 171 L HN -0.071 nan 8.230 nan 0.000 0.437 172 S N -0.544 115.156 115.700 -0.001 0.000 2.515 172 S HA -0.043 4.426 4.470 -0.003 0.000 0.231 172 S C 1.457 176.071 174.600 0.024 0.000 0.987 172 S CA 0.729 58.934 58.200 0.009 0.000 0.936 172 S CB -0.048 63.152 63.200 -0.000 0.000 0.766 172 S HN 0.255 nan 8.310 nan 0.000 0.528 173 K N 1.527 121.942 120.400 0.025 0.000 2.417 173 K HA 0.227 4.546 4.320 -0.003 0.000 0.196 173 K C 0.176 176.785 176.600 0.015 0.000 1.023 173 K CA 0.244 56.546 56.287 0.026 0.000 1.122 173 K CB 0.127 32.644 32.500 0.028 0.000 0.850 173 K HN 0.449 nan 8.250 nan 0.000 0.521 174 E N 0.695 120.903 120.200 0.013 0.000 2.214 174 E HA 0.153 4.501 4.350 -0.003 0.000 0.274 174 E C -1.980 174.627 176.600 0.011 0.000 0.977 174 E CA -2.078 54.327 56.400 0.009 0.000 0.827 174 E CB 1.256 30.963 29.700 0.012 0.000 1.130 174 E HN -0.251 nan 8.360 nan 0.000 0.394 175 P HA -0.202 nan 4.420 nan 0.000 0.217 175 P C 0.621 177.924 177.300 0.006 0.000 1.148 175 P CA 1.350 64.455 63.100 0.008 0.000 0.834 175 P CB 0.296 31.999 31.700 0.006 0.000 0.783 176 E N -0.274 119.928 120.200 0.003 0.000 2.267 176 E HA -0.051 4.297 4.350 -0.003 0.000 0.197 176 E C 0.921 177.524 176.600 0.005 0.000 0.998 176 E CA 0.576 56.974 56.400 -0.002 0.000 0.830 176 E CB -0.818 28.876 29.700 -0.010 0.000 0.751 176 E HN 0.215 nan 8.360 nan 0.000 0.491 177 A N 1.268 124.095 122.820 0.012 0.000 2.566 177 A HA -0.041 4.278 4.320 -0.003 0.000 0.245 177 A C 0.627 178.224 177.584 0.022 0.000 1.056 177 A CA 0.408 52.456 52.037 0.018 0.000 0.757 177 A CB 0.024 19.037 19.000 0.022 0.000 0.979 177 A HN 0.087 nan 8.150 nan 0.000 0.508 178 M N 1.196 120.814 119.600 0.029 0.000 2.288 178 M HA 0.343 4.821 4.480 -0.003 0.000 0.209 178 M C 0.685 177.013 176.300 0.047 0.000 0.987 178 M CA 0.295 55.616 55.300 0.035 0.000 1.835 178 M CB -0.122 32.503 32.600 0.042 0.000 1.092 178 M HN 0.712 nan 8.290 nan 0.000 0.887 179 S N -0.693 115.043 115.700 0.061 0.000 2.563 179 S HA 0.357 4.826 4.470 -0.003 0.000 0.279 179 S C -1.671 172.990 174.600 0.103 0.000 1.155 179 S CA -0.671 57.572 58.200 0.071 0.000 0.928 179 S CB 0.961 64.183 63.200 0.037 0.000 1.107 179 S HN 0.650 nan 8.310 nan 0.000 0.462 180 H N 3.714 122.799 119.070 0.025 0.000 2.768 180 H HA 0.456 5.010 4.556 -0.003 0.000 0.371 180 H C -2.405 172.927 175.328 0.007 0.000 1.151 180 H CA -1.618 54.445 56.048 0.025 0.000 1.165 180 H CB 2.309 32.102 29.762 0.051 0.000 1.722 180 H HN 0.320 nan 8.280 nan 0.000 0.543 181 P HA -0.121 nan 4.420 nan 0.000 0.216 181 P C 0.510 177.896 177.300 0.144 0.000 1.153 181 P CA 1.469 64.594 63.100 0.042 0.000 0.858 181 P CB 0.311 31.965 31.700 -0.077 0.000 0.789 182 Q N -1.284 118.722 119.800 0.342 0.000 2.228 182 Q HA 0.314 4.652 4.340 -0.003 0.000 0.211 182 Q C 0.897 176.880 176.000 -0.029 0.000 0.890 182 Q CA 0.247 56.027 55.803 -0.039 0.000 0.953 182 Q CB 0.128 28.664 28.738 -0.337 0.000 1.053 182 Q HN 0.236 nan 8.270 nan 0.000 0.471 183 G N 0.185 109.051 108.800 0.110 0.000 1.781 183 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.082 183 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.082 183 G C -0.452 174.530 174.900 0.137 0.000 0.919 183 G CA -0.118 45.052 45.100 0.118 0.000 1.202 183 G HN 0.249 nan 8.290 nan 0.000 0.393 184 T N -0.502 114.130 114.554 0.129 0.000 2.883 184 T HA 0.631 4.979 4.350 -0.003 0.000 0.296 184 T C -1.317 173.450 174.700 0.112 0.000 1.117 184 T CA 0.268 62.436 62.100 0.114 0.000 1.006 184 T CB 2.109 71.018 68.868 0.067 0.000 1.191 184 T HN 0.918 nan 8.240 nan 0.000 0.508 185 Q N 2.309 122.175 119.800 0.110 0.000 2.307 185 Q HA 0.699 5.037 4.340 -0.003 0.000 0.262 185 Q C -1.705 174.321 176.000 0.043 0.000 0.961 185 Q CA -0.484 55.378 55.803 0.097 0.000 0.882 185 Q CB 0.935 29.751 28.738 0.131 0.000 1.264 185 Q HN 0.699 nan 8.270 nan 0.000 0.446 186 L N 3.403 124.636 121.223 0.017 0.000 2.386 186 L HA 0.616 4.954 4.340 -0.003 0.000 0.271 186 L C -0.239 176.626 176.870 -0.008 0.000 0.993 186 L CA -0.879 53.959 54.840 -0.002 0.000 0.819 186 L CB 2.209 44.253 42.059 -0.024 0.000 1.294 186 L HN 0.567 nan 8.230 nan 0.000 0.414 187 R N 3.434 123.927 120.500 -0.011 0.000 2.287 187 R HA 0.559 4.898 4.340 -0.003 0.000 0.327 187 R C -1.545 174.741 176.300 -0.024 0.000 1.109 187 R CA -0.294 55.792 56.100 -0.022 0.000 1.013 187 R CB 0.491 30.771 30.300 -0.034 0.000 1.126 187 R HN 0.503 nan 8.270 nan 0.000 0.503 188 V N 0.757 120.656 119.914 -0.025 0.000 2.752 188 V HA 0.444 4.563 4.120 -0.003 0.000 0.302 188 V C -0.099 175.977 176.094 -0.030 0.000 1.133 188 V CA -0.976 61.313 62.300 -0.017 0.000 0.919 188 V CB 1.480 33.300 31.823 -0.006 0.000 1.026 188 V HN 0.661 nan 8.190 nan 0.000 0.429 189 S N 4.341 120.026 115.700 -0.024 0.000 2.646 189 S HA 0.543 5.011 4.470 -0.003 0.000 0.273 189 S C 0.950 175.533 174.600 -0.029 0.000 1.168 189 S CA -0.258 57.924 58.200 -0.030 0.000 1.013 189 S CB 1.117 64.302 63.200 -0.026 0.000 1.098 189 S HN 0.835 nan 8.310 nan 0.000 0.544 190 R N 0.032 120.514 120.500 -0.030 0.000 2.055 190 R HA 0.003 4.342 4.340 -0.003 0.000 0.226 190 R C 2.613 178.901 176.300 -0.019 0.000 1.135 190 R CA 1.224 57.307 56.100 -0.029 0.000 0.959 190 R CB -0.674 29.609 30.300 -0.029 0.000 0.854 190 R HN 0.768 nan 8.270 nan 0.000 0.431 191 Q N 1.104 120.895 119.800 -0.015 0.000 2.135 191 Q HA -0.229 4.109 4.340 -0.003 0.000 0.204 191 Q C 1.891 177.890 176.000 -0.001 0.000 0.981 191 Q CA 1.790 57.588 55.803 -0.009 0.000 0.856 191 Q CB 0.041 28.774 28.738 -0.008 0.000 0.902 191 Q HN 0.172 nan 8.270 nan 0.000 0.425 192 E N -0.474 119.729 120.200 0.004 0.000 2.152 192 E HA -0.131 4.217 4.350 -0.003 0.000 0.192 192 E C 1.614 178.228 176.600 0.023 0.000 0.983 192 E CA 0.732 57.147 56.400 0.026 0.000 0.818 192 E CB -0.294 29.429 29.700 0.038 0.000 0.758 192 E HN 0.415 nan 8.360 nan 0.000 0.467 193 L N 0.099 121.324 121.223 0.003 0.000 2.093 193 L HA 0.042 4.381 4.340 -0.003 0.000 0.208 193 L C 2.091 178.952 176.870 -0.016 0.000 1.085 193 L CA 2.041 56.874 54.840 -0.011 0.000 0.755 193 L CB -0.929 41.116 42.059 -0.024 0.000 0.904 193 L HN 0.160 nan 8.230 nan 0.000 0.435 194 A N -0.311 122.501 122.820 -0.013 0.000 1.902 194 A HA -0.203 4.116 4.320 -0.003 0.000 0.217 194 A C 2.397 179.973 177.584 -0.013 0.000 1.181 194 A CA 1.687 53.716 52.037 -0.014 0.000 0.623 194 A CB -0.513 18.480 19.000 -0.012 0.000 0.818 194 A HN 0.498 nan 8.150 nan 0.000 0.443 195 R N -0.615 119.881 120.500 -0.006 0.000 2.096 195 R HA -0.054 4.284 4.340 -0.003 0.000 0.235 195 R C 2.049 178.337 176.300 -0.020 0.000 1.127 195 R CA 1.413 57.511 56.100 -0.004 0.000 0.968 195 R CB -0.559 29.749 30.300 0.014 0.000 0.861 195 R HN 0.499 nan 8.270 nan 0.000 0.440 196 L N 0.477 121.682 121.223 -0.030 0.000 2.027 196 L HA -0.127 4.212 4.340 -0.003 0.000 0.206 196 L C 2.280 179.114 176.870 -0.060 0.000 1.074 196 L CA 1.065 55.865 54.840 -0.067 0.000 0.745 196 L CB -0.313 41.697 42.059 -0.082 0.000 0.898 196 L HN 0.140 nan 8.230 nan 0.000 0.433 197 V N -3.463 116.425 119.914 -0.043 0.000 3.647 197 V HA 0.418 4.536 4.120 -0.003 0.000 0.279 197 V C 1.083 177.157 176.094 -0.032 0.000 1.314 197 V CA 0.196 62.474 62.300 -0.038 0.000 1.125 197 V CB -0.547 31.257 31.823 -0.031 0.000 0.907 197 V HN 0.483 nan 8.190 nan 0.000 0.434 198 G N 0.793 109.575 108.800 -0.029 0.000 2.353 198 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.294 198 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.294 198 G C 0.001 174.889 174.900 -0.021 0.000 1.077 198 G CA 0.576 45.662 45.100 -0.024 0.000 1.098 198 G HN 1.804 nan 8.290 nan 0.000 0.511 199 C N -1.325 117.965 119.300 -0.018 0.000 3.336 199 C HA 0.974 5.432 4.460 -0.003 0.000 0.352 199 C C 0.914 175.896 174.990 -0.013 0.000 1.567 199 C CA 0.032 59.041 59.018 -0.016 0.000 1.328 199 C CB 1.433 29.163 27.740 -0.016 0.000 1.922 199 C HN 1.821 nan 8.230 nan 0.000 0.439 200 S N 0.479 116.172 115.700 -0.012 0.000 2.617 200 S HA 0.339 4.807 4.470 -0.003 0.000 0.269 200 S C 0.963 175.556 174.600 -0.012 0.000 1.292 200 S CA -0.204 57.990 58.200 -0.010 0.000 1.010 200 S CB 0.769 63.964 63.200 -0.009 0.000 0.944 200 S HN 1.076 nan 8.310 nan 0.000 0.536 201 R N 1.258 121.751 120.500 -0.011 0.000 2.096 201 R HA -0.152 4.186 4.340 -0.003 0.000 0.235 201 R C 2.138 178.429 176.300 -0.015 0.000 1.127 201 R CA 1.944 58.036 56.100 -0.013 0.000 0.968 201 R CB -0.417 29.876 30.300 -0.011 0.000 0.861 201 R HN 0.966 nan 8.270 nan 0.000 0.440 202 E N 0.182 120.374 120.200 -0.013 0.000 2.047 202 E HA -0.262 4.086 4.350 -0.003 0.000 0.191 202 E C 2.087 178.679 176.600 -0.014 0.000 0.987 202 E CA 1.162 57.554 56.400 -0.013 0.000 0.799 202 E CB -0.561 29.133 29.700 -0.010 0.000 0.752 202 E HN 0.368 nan 8.360 nan 0.000 0.449 203 M N 1.327 120.919 119.600 -0.013 0.000 2.086 203 M HA -0.136 4.342 4.480 -0.003 0.000 0.261 203 M C 2.472 178.762 176.300 -0.017 0.000 1.067 203 M CA 1.996 57.288 55.300 -0.014 0.000 1.116 203 M CB -0.223 32.370 32.600 -0.012 0.000 1.348 203 M HN 0.258 nan 8.290 nan 0.000 0.407 204 A N 0.143 122.951 122.820 -0.019 0.000 1.917 204 A HA -0.124 4.194 4.320 -0.003 0.000 0.219 204 A C 2.237 179.804 177.584 -0.028 0.000 1.182 204 A CA 2.054 54.077 52.037 -0.024 0.000 0.633 204 A CB -1.705 17.281 19.000 -0.023 0.000 0.819 204 A HN 0.662 nan 8.150 nan 0.000 0.448 205 G N -0.747 108.037 108.800 -0.026 0.000 2.433 205 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.216 205 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.216 205 G C 1.728 176.612 174.900 -0.027 0.000 1.186 205 G CA 0.832 45.915 45.100 -0.029 0.000 0.779 205 G HN 0.557 nan 8.290 nan 0.000 0.543 206 R N -0.227 120.261 120.500 -0.021 0.000 2.117 206 R HA -0.084 4.254 4.340 -0.003 0.000 0.243 206 R C 2.630 178.917 176.300 -0.021 0.000 1.143 206 R CA 1.327 57.416 56.100 -0.018 0.000 0.968 206 R CB -0.593 29.699 30.300 -0.013 0.000 0.863 206 R HN 0.325 nan 8.270 nan 0.000 0.444 207 V N 1.302 121.202 119.914 -0.023 0.000 2.358 207 V HA -0.204 3.915 4.120 -0.003 0.000 0.246 207 V C 2.308 178.380 176.094 -0.036 0.000 1.047 207 V CA 1.500 63.784 62.300 -0.026 0.000 1.035 207 V CB -0.359 31.450 31.823 -0.025 0.000 0.658 207 V HN 0.284 nan 8.190 nan 0.000 0.452 208 L N -0.122 121.075 121.223 -0.044 0.000 2.083 208 L HA -0.209 4.129 4.340 -0.003 0.000 0.209 208 L C 2.591 179.428 176.870 -0.055 0.000 1.083 208 L CA 1.858 56.662 54.840 -0.061 0.000 0.752 208 L CB -0.495 41.523 42.059 -0.068 0.000 0.899 208 L HN 0.326 nan 8.230 nan 0.000 0.433 209 K N 0.694 121.070 120.400 -0.040 0.000 2.057 209 K HA -0.258 4.061 4.320 -0.003 0.000 0.207 209 K C 2.224 178.812 176.600 -0.021 0.000 1.049 209 K CA 1.642 57.912 56.287 -0.028 0.000 0.931 209 K CB -0.003 32.486 32.500 -0.019 0.000 0.714 209 K HN 0.124 nan 8.250 nan 0.000 0.440 210 K N 0.589 120.976 120.400 -0.022 0.000 2.228 210 K HA -0.049 4.270 4.320 -0.003 0.000 0.202 210 K C 1.955 178.541 176.600 -0.023 0.000 1.051 210 K CA 0.673 56.950 56.287 -0.017 0.000 0.960 210 K CB 0.061 32.553 32.500 -0.013 0.000 0.743 210 K HN 0.169 nan 8.250 nan 0.000 0.458 211 L N 0.909 122.108 121.223 -0.039 0.000 2.156 211 L HA -0.115 4.224 4.340 -0.003 0.000 0.208 211 L C 2.804 179.631 176.870 -0.071 0.000 1.095 211 L CA 1.076 55.883 54.840 -0.055 0.000 0.770 211 L CB -0.318 41.695 42.059 -0.076 0.000 0.914 211 L HN 0.390 nan 8.230 nan 0.000 0.439 212 Q N 0.371 120.134 119.800 -0.062 0.000 2.049 212 Q HA -0.162 4.176 4.340 -0.003 0.000 0.198 212 Q C 2.321 178.320 176.000 -0.001 0.000 0.971 212 Q CA 1.482 57.258 55.803 -0.045 0.000 0.833 212 Q CB -0.077 28.652 28.738 -0.016 0.000 0.896 212 Q HN 0.444 nan 8.270 nan 0.000 0.434 213 A N 0.882 123.704 122.820 0.003 0.000 2.024 213 A HA -0.183 4.135 4.320 -0.003 0.000 0.220 213 A C 1.171 178.765 177.584 0.017 0.000 1.164 213 A CA 1.787 53.833 52.037 0.015 0.000 0.643 213 A CB -0.385 18.620 19.000 0.009 0.000 0.806 213 A HN 0.475 nan 8.150 nan 0.000 0.451 214 D N -0.966 119.438 120.400 0.007 0.000 2.328 214 D HA 0.306 4.945 4.640 -0.003 0.000 0.226 214 D C 1.121 177.437 176.300 0.027 0.000 1.066 214 D CA 0.955 54.962 54.000 0.012 0.000 0.861 214 D CB -0.234 40.567 40.800 0.003 0.000 0.912 214 D HN 0.558 nan 8.370 nan 0.000 0.521 215 G N 1.046 109.870 108.800 0.040 0.000 2.324 215 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.292 215 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.292 215 G C 0.627 175.578 174.900 0.085 0.000 1.079 215 G CA 0.179 45.340 45.100 0.102 0.000 1.026 215 G HN 0.423 nan 8.290 nan 0.000 0.506 216 L N -1.746 119.420 121.223 -0.094 0.000 2.902 216 L HA 0.488 4.826 4.340 -0.003 0.000 0.254 216 L C 0.776 177.184 176.870 -0.770 0.000 1.115 216 L CA 0.516 55.218 54.840 -0.229 0.000 0.947 216 L CB 0.194 42.179 42.059 -0.122 0.000 1.369 216 L HN 0.540 nan 8.230 nan 0.000 0.538 217 L N -3.611 117.079 121.223 -0.890 0.000 3.119 217 L HA 0.560 4.898 4.340 -0.003 0.000 0.283 217 L C -1.122 175.512 176.870 -0.393 0.000 1.028 217 L CA -0.823 53.389 54.840 -1.046 0.000 0.975 217 L CB 1.209 42.949 42.059 -0.531 0.000 1.543 217 L HN -0.108 nan 8.230 nan 0.000 0.390 218 H N 0.317 119.222 119.070 -0.274 0.000 2.924 218 H HA 0.828 5.382 4.556 -0.002 0.000 0.333 218 H C -1.001 174.287 175.328 -0.067 0.000 0.979 218 H CA -0.162 55.845 56.048 -0.069 0.000 1.326 218 H CB 1.918 31.716 29.762 0.060 0.000 1.600 218 H HN 1.068 nan 8.280 nan 0.000 0.520 219 A N 5.931 128.482 122.820 -0.450 0.000 3.004 219 A HA 0.219 4.537 4.320 -0.003 0.000 0.286 219 A C 0.376 177.624 177.584 -0.561 0.000 1.632 219 A CA -0.615 51.186 52.037 -0.394 0.000 1.339 219 A CB -0.516 18.361 19.000 -0.206 0.000 1.136 219 A HN 0.584 nan 8.150 nan 0.000 0.577 220 R N 1.919 122.029 120.500 -0.649 0.000 3.266 220 R HA 0.336 4.674 4.340 -0.003 0.000 0.224 220 R C 1.156 177.375 176.300 -0.137 0.000 1.525 220 R CA 1.108 56.985 56.100 -0.372 0.000 1.364 220 R CB -1.178 29.061 30.300 -0.101 0.000 1.276 220 R HN 1.219 nan 8.270 nan 0.000 0.660 221 G N 3.170 111.901 108.800 -0.115 0.000 2.543 221 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.286 221 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.286 221 G C 0.490 175.353 174.900 -0.062 0.000 1.153 221 G CA 0.359 45.421 45.100 -0.062 0.000 0.968 221 G HN 0.549 nan 8.290 nan 0.000 0.544 222 K N 1.648 122.022 120.400 -0.043 0.000 2.444 222 K HA 0.263 4.581 4.320 -0.003 0.000 0.193 222 K C 1.094 177.669 176.600 -0.042 0.000 1.024 222 K CA 1.076 57.340 56.287 -0.039 0.000 1.077 222 K CB 0.242 32.725 32.500 -0.029 0.000 0.833 222 K HN 0.772 nan 8.250 nan 0.000 0.517 223 T N -2.437 112.089 114.554 -0.046 0.000 2.940 223 T HA 0.608 4.957 4.350 -0.003 0.000 0.288 223 T C -0.271 174.386 174.700 -0.071 0.000 1.045 223 T CA -0.870 61.206 62.100 -0.040 0.000 1.018 223 T CB 2.064 70.929 68.868 -0.005 0.000 1.151 223 T HN -0.240 nan 8.240 nan 0.000 0.529 224 V N 0.855 120.734 119.914 -0.059 0.000 2.760 224 V HA 0.541 4.659 4.120 -0.003 0.000 0.309 224 V C -0.733 175.322 176.094 -0.066 0.000 1.077 224 V CA -0.894 61.353 62.300 -0.090 0.000 0.910 224 V CB 2.260 34.022 31.823 -0.101 0.000 1.008 224 V HN 0.903 nan 8.190 nan 0.000 0.424 225 V N 5.364 125.231 119.914 -0.077 0.000 2.313 225 V HA 0.406 4.524 4.120 -0.003 0.000 0.278 225 V C -0.326 175.716 176.094 -0.087 0.000 1.017 225 V CA -0.455 61.807 62.300 -0.063 0.000 0.823 225 V CB 1.307 33.070 31.823 -0.100 0.000 1.010 225 V HN 0.650 nan 8.190 nan 0.000 0.443 226 L N 6.718 127.903 121.223 -0.064 0.000 2.265 226 L HA 0.453 4.791 4.340 -0.003 0.000 0.288 226 L C -0.471 176.472 176.870 0.120 0.000 1.058 226 L CA 0.148 54.917 54.840 -0.118 0.000 0.809 226 L CB 0.368 42.327 42.059 -0.167 0.000 1.179 226 L HN 0.530 nan 8.230 nan 0.000 0.429 227 Y N 5.495 125.764 120.300 -0.053 0.000 2.365 227 Y HA 0.472 5.020 4.550 -0.003 0.000 0.340 227 Y C 1.431 177.347 175.900 0.026 0.000 1.016 227 Y CA -0.576 57.516 58.100 -0.014 0.000 1.196 227 Y CB 0.739 39.195 38.460 -0.007 0.000 1.167 227 Y HN 0.955 nan 8.280 nan 0.000 0.509 228 G N 0.000 108.915 108.800 0.191 0.000 5.446 228 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 228 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 228 G CA 0.000 45.189 45.100 0.148 0.000 0.502 228 G HN 0.000 nan 8.290 nan 0.000 0.925