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 3ikb_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXTSLEEITK AIXADSQNKV FTEKNIEPLF AAPKTARINI VGQAPGIKAQ DATA SEQUENCE ESRLYWNDKS GDRLREWXGV DYDTFYHSGY FAVIPXDFYY PGKGKSGDLP DATA SEQUENCE PRKGFAQKWH QPILDLLPDI QLTILIGNYA QKYYLHQKSS VKLTDTVAHY DATA SEQUENCE KKYLPDYFPL VHPSPRNQIW XSRHPWFEAQ VVPDLKKIIQ QIIQSS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.626 177.584 0.070 0.000 1.274 0 A CA 0.000 52.071 52.037 0.056 0.000 0.836 0 A CB 0.000 19.032 19.000 0.054 0.000 0.831 3 S N -0.036 115.705 115.700 0.068 0.000 2.618 3 S HA 0.714 5.184 4.470 0.000 0.000 0.277 3 S C 0.896 175.551 174.600 0.091 0.000 1.138 3 S CA -0.970 57.271 58.200 0.069 0.000 0.844 3 S CB 1.170 64.403 63.200 0.054 0.000 1.127 3 S HN 0.116 nan 8.310 nan 0.000 0.474 4 L N 0.916 122.202 121.223 0.106 0.000 2.083 4 L HA -0.055 4.285 4.340 0.000 0.000 0.209 4 L C 2.961 179.919 176.870 0.147 0.000 1.083 4 L CA 1.769 56.711 54.840 0.170 0.000 0.752 4 L CB -0.474 41.700 42.059 0.190 0.000 0.899 4 L HN 0.907 nan 8.230 nan 0.000 0.433 5 E N 1.039 121.288 120.200 0.082 0.000 2.077 5 E HA -0.254 4.097 4.350 0.000 0.000 0.193 5 E C 1.817 178.453 176.600 0.059 0.000 0.989 5 E CA 1.554 57.987 56.400 0.056 0.000 0.800 5 E CB 0.060 29.779 29.700 0.031 0.000 0.746 5 E HN 0.557 nan 8.360 nan 0.000 0.452 6 E N 0.288 120.526 120.200 0.064 0.000 2.077 6 E HA -0.136 4.214 4.350 0.000 0.000 0.193 6 E C 2.357 178.994 176.600 0.062 0.000 0.989 6 E CA 1.261 57.697 56.400 0.061 0.000 0.800 6 E CB -0.105 29.634 29.700 0.065 0.000 0.746 6 E HN 0.344 nan 8.360 nan 0.000 0.452 7 I N 0.808 121.426 120.570 0.081 0.000 2.179 7 I HA -0.272 3.898 4.170 0.000 0.000 0.242 7 I C 2.403 178.510 176.117 -0.016 0.000 1.088 7 I CA 1.149 62.484 61.300 0.058 0.000 1.357 7 I CB -0.422 37.632 38.000 0.091 0.000 1.051 7 I HN 0.109 nan 8.210 nan 0.000 0.409 8 T N 0.774 115.381 114.554 0.088 0.000 2.720 8 T HA -0.186 4.164 4.350 0.000 0.000 0.268 8 T C 1.910 176.609 174.700 -0.001 0.000 1.037 8 T CA 1.283 63.434 62.100 0.085 0.000 1.144 8 T CB -0.156 68.769 68.868 0.097 0.000 0.864 8 T HN 0.304 nan 8.240 nan 0.000 0.444 9 K N 0.996 121.400 120.400 0.008 0.000 2.057 9 K HA 0.004 4.324 4.320 0.000 0.000 0.207 9 K C 2.687 179.276 176.600 -0.018 0.000 1.049 9 K CA 1.217 57.509 56.287 0.009 0.000 0.931 9 K CB -0.308 32.207 32.500 0.026 0.000 0.714 9 K HN 0.304 nan 8.250 nan 0.000 0.440 10 A N 1.753 124.541 122.820 -0.054 0.000 1.902 10 A HA -0.079 4.241 4.320 0.000 0.000 0.217 10 A C 1.460 178.875 177.584 -0.280 0.000 1.181 10 A CA 0.814 52.810 52.037 -0.067 0.000 0.623 10 A CB -0.503 18.523 19.000 0.043 0.000 0.818 10 A HN 0.130 nan 8.150 nan 0.000 0.443 14 D N 1.523 122.009 120.400 0.143 0.000 2.425 14 D HA 0.269 4.909 4.640 0.000 0.000 0.247 14 D C 1.595 177.984 176.300 0.149 0.000 1.147 14 D CA 0.960 55.081 54.000 0.201 0.000 0.879 14 D CB 1.291 42.304 40.800 0.356 0.000 1.179 14 D HN 0.345 nan 8.370 nan 0.000 0.456 15 S N 2.918 118.688 115.700 0.117 0.000 2.442 15 S HA -0.254 4.216 4.470 0.000 0.000 0.236 15 S C 1.678 176.328 174.600 0.084 0.000 1.007 15 S CA 0.995 59.244 58.200 0.081 0.000 0.965 15 S CB -0.264 62.971 63.200 0.058 0.000 0.773 15 S HN 0.705 nan 8.310 nan 0.000 0.504 16 Q N 1.552 121.424 119.800 0.121 0.000 2.234 16 Q HA -0.116 4.225 4.340 0.000 0.000 0.206 16 Q C 0.578 176.655 176.000 0.129 0.000 0.980 16 Q CA 1.405 57.289 55.803 0.134 0.000 0.869 16 Q CB -0.128 28.731 28.738 0.201 0.000 0.912 16 Q HN 0.615 nan 8.270 nan 0.000 0.436 17 N N -0.050 118.726 118.700 0.126 0.000 2.200 17 N HA 0.005 4.746 4.740 0.000 0.000 0.224 17 N C 0.702 176.272 175.510 0.100 0.000 1.179 17 N CA 0.174 53.285 53.050 0.102 0.000 0.877 17 N CB 0.432 38.915 38.487 -0.006 0.000 1.072 17 N HN 0.366 nan 8.380 nan 0.000 0.519 18 K N 0.357 120.788 120.400 0.051 0.000 2.103 18 K HA -0.050 4.270 4.320 0.000 0.000 0.207 18 K C 1.380 177.960 176.600 -0.033 0.000 1.048 18 K CA 1.174 57.474 56.287 0.022 0.000 0.930 18 K CB -0.428 32.078 32.500 0.011 0.000 0.716 18 K HN -0.172 nan 8.250 nan 0.000 0.444 19 V N 1.141 120.970 119.914 -0.141 0.000 2.343 19 V HA -0.217 3.903 4.120 0.000 0.000 0.247 19 V C 2.187 178.118 176.094 -0.271 0.000 1.051 19 V CA 1.802 63.940 62.300 -0.270 0.000 1.036 19 V CB -0.703 30.847 31.823 -0.456 0.000 0.654 19 V HN 0.204 nan 8.190 nan 0.000 0.451 20 F N 0.562 120.457 119.950 -0.091 0.000 2.113 20 F HA -0.132 4.395 4.527 0.001 0.000 0.297 20 F C 2.642 178.463 175.800 0.036 0.000 1.103 20 F CA 1.812 59.791 58.000 -0.036 0.000 1.248 20 F CB -1.449 37.460 39.000 -0.152 0.000 0.999 20 F HN 0.040 nan 8.300 nan 0.000 0.475 21 T N -0.508 114.174 114.554 0.213 0.000 2.788 21 T HA -0.183 4.167 4.350 0.000 0.000 0.268 21 T C 1.614 176.371 174.700 0.095 0.000 1.044 21 T CA 1.513 63.708 62.100 0.160 0.000 1.139 21 T CB -0.369 68.576 68.868 0.129 0.000 0.867 21 T HN 0.325 nan 8.240 nan 0.000 0.454 22 E N 0.568 120.801 120.200 0.054 0.000 2.418 22 E HA -0.007 4.343 4.350 0.000 0.000 0.197 22 E C 1.460 178.075 176.600 0.026 0.000 1.026 22 E CA 0.616 57.031 56.400 0.026 0.000 0.862 22 E CB 0.072 29.771 29.700 -0.002 0.000 0.799 22 E HN 0.384 nan 8.360 nan 0.000 0.518 23 K N 0.599 121.026 120.400 0.046 0.000 2.455 23 K HA 0.079 4.399 4.320 0.000 0.000 0.206 23 K C -0.053 176.593 176.600 0.077 0.000 1.027 23 K CA -0.152 56.164 56.287 0.049 0.000 1.113 23 K CB 0.329 32.854 32.500 0.041 0.000 0.850 23 K HN -0.055 nan 8.250 nan 0.000 0.503 24 N N 1.677 120.428 118.700 0.085 0.000 2.740 24 N HA -0.195 4.545 4.740 0.000 0.000 0.248 24 N C -1.252 174.325 175.510 0.112 0.000 1.062 24 N CA 0.523 53.623 53.050 0.083 0.000 0.704 24 N CB -1.333 37.183 38.487 0.049 0.000 0.968 24 N HN 0.281 nan 8.380 nan 0.000 0.547 25 I N 0.777 121.460 120.570 0.188 0.000 2.354 25 I HA 0.225 4.395 4.170 0.000 0.000 0.286 25 I C 0.590 176.876 176.117 0.282 0.000 1.007 25 I CA -0.652 60.793 61.300 0.242 0.000 1.167 25 I CB 1.189 39.430 38.000 0.402 0.000 1.320 25 I HN 0.142 nan 8.210 nan 0.000 0.458 26 E N 7.543 127.818 120.200 0.125 0.000 2.318 26 E HA 0.323 4.673 4.350 0.000 0.000 0.265 26 E C -2.253 174.260 176.600 -0.146 0.000 1.069 26 E CA -1.794 54.643 56.400 0.061 0.000 0.893 26 E CB 0.767 30.447 29.700 -0.033 0.000 1.076 26 E HN 0.309 nan 8.360 nan 0.000 0.414 27 P HA -0.003 nan 4.420 nan 0.000 0.268 27 P C -0.963 176.141 177.300 -0.326 0.000 1.205 27 P CA -0.146 62.593 63.100 -0.603 0.000 0.771 27 P CB 0.534 32.214 31.700 -0.033 0.000 0.858 28 L N 6.171 127.213 121.223 -0.301 0.000 2.280 28 L HA 0.596 4.936 4.340 0.000 0.000 0.287 28 L C -0.854 175.932 176.870 -0.140 0.000 1.023 28 L CA -0.471 54.206 54.840 -0.270 0.000 0.819 28 L CB -0.205 41.673 42.059 -0.302 0.000 1.212 28 L HN 0.342 nan 8.230 nan 0.000 0.420 29 F N 3.400 123.150 119.950 -0.333 0.000 2.654 29 F HA 0.890 5.418 4.527 0.000 0.000 0.308 29 F C -1.075 174.632 175.800 -0.154 0.000 1.108 29 F CA -1.086 56.694 58.000 -0.367 0.000 0.957 29 F CB 1.189 39.519 39.000 -1.116 0.000 1.309 29 F HN 0.532 nan 8.300 nan 0.000 0.446 30 A N 1.933 124.813 122.820 0.100 0.000 2.285 30 A HA 0.830 5.150 4.320 0.000 0.000 0.310 30 A C -0.433 177.216 177.584 0.109 0.000 1.266 30 A CA -0.161 51.901 52.037 0.040 0.000 0.832 30 A CB 0.423 19.474 19.000 0.085 0.000 1.163 30 A HN 1.816 nan 8.150 nan 0.000 0.499 31 A N 4.389 127.274 122.820 0.108 0.000 3.253 31 A HA 0.619 4.940 4.320 0.000 0.000 0.290 31 A C -2.582 175.045 177.584 0.072 0.000 0.950 31 A CA -1.116 51.002 52.037 0.136 0.000 0.986 31 A CB -0.060 19.098 19.000 0.263 0.000 1.104 31 A HN 0.576 nan 8.150 nan 0.000 0.481 32 P HA 0.074 nan 4.420 nan 0.000 0.268 32 P C 0.614 177.927 177.300 0.020 0.000 1.204 32 P CA -0.077 63.029 63.100 0.011 0.000 0.768 32 P CB 1.050 32.742 31.700 -0.013 0.000 0.842 33 K N 1.279 121.692 120.400 0.021 0.000 2.360 33 K HA -0.092 4.228 4.320 0.000 0.000 0.201 33 K C 1.101 177.717 176.600 0.027 0.000 1.046 33 K CA 1.587 57.891 56.287 0.027 0.000 0.945 33 K CB -1.000 31.516 32.500 0.026 0.000 0.750 33 K HN 0.435 nan 8.250 nan 0.000 0.464 34 T N -1.517 113.052 114.554 0.024 0.000 3.160 34 T HA 0.232 4.582 4.350 0.000 0.000 0.257 34 T C 0.900 175.651 174.700 0.085 0.000 1.147 34 T CA -0.013 62.118 62.100 0.051 0.000 1.064 34 T CB -0.128 68.750 68.868 0.017 0.000 0.949 34 T HN 0.333 nan 8.240 nan 0.000 0.526 35 A N 1.447 124.290 122.820 0.037 0.000 2.511 35 A HA 0.416 4.736 4.320 0.000 0.000 0.242 35 A C 1.256 178.825 177.584 -0.026 0.000 1.069 35 A CA -0.428 51.614 52.037 0.008 0.000 0.763 35 A CB 0.183 19.179 19.000 -0.006 0.000 1.001 35 A HN 0.539 nan 8.150 nan 0.000 0.498 36 R N 1.256 121.695 120.500 -0.102 0.000 2.316 36 R HA 0.316 4.656 4.340 0.000 0.000 0.201 36 R C -0.547 175.633 176.300 -0.199 0.000 0.888 36 R CA 0.360 56.356 56.100 -0.172 0.000 1.041 36 R CB 0.380 30.507 30.300 -0.289 0.000 1.115 36 R HN 0.713 nan 8.270 nan 0.000 0.559 37 I N 1.370 121.786 120.570 -0.255 0.000 2.447 37 I HA 0.198 4.369 4.170 0.000 0.000 0.287 37 I C -0.990 175.096 176.117 -0.051 0.000 1.023 37 I CA -1.053 60.138 61.300 -0.180 0.000 1.083 37 I CB 1.916 39.737 38.000 -0.298 0.000 1.245 37 I HN -0.108 nan 8.210 nan 0.000 0.434 38 N N 7.378 126.078 118.700 -0.001 0.000 2.425 38 N HA 0.492 5.232 4.740 0.000 0.000 0.268 38 N C -1.117 174.445 175.510 0.088 0.000 0.991 38 N CA -0.279 52.795 53.050 0.040 0.000 0.931 38 N CB 1.034 39.522 38.487 0.002 0.000 1.130 38 N HN 0.462 nan 8.380 nan 0.000 0.493 39 I N 3.203 123.856 120.570 0.139 0.000 2.312 39 I HA 0.235 4.405 4.170 0.000 0.000 0.290 39 I C -0.425 175.795 176.117 0.172 0.000 1.008 39 I CA -0.922 60.475 61.300 0.162 0.000 1.226 39 I CB 1.362 39.478 38.000 0.195 0.000 1.371 39 I HN 0.160 nan 8.210 nan 0.000 0.468 40 V N 6.573 126.586 119.914 0.166 0.000 2.311 40 V HA 0.528 4.648 4.120 0.000 0.000 0.275 40 V C 0.703 176.937 176.094 0.234 0.000 1.022 40 V CA -0.289 62.131 62.300 0.201 0.000 0.830 40 V CB 0.679 32.630 31.823 0.213 0.000 1.012 40 V HN 0.930 nan 8.190 nan 0.000 0.452 41 G N 2.678 111.620 108.800 0.237 0.000 2.890 41 G HA2 0.345 4.305 3.960 0.000 0.000 0.189 41 G HA3 0.345 4.305 3.960 0.000 0.000 0.189 41 G C 0.312 175.343 174.900 0.218 0.000 1.342 41 G CA -0.007 45.247 45.100 0.256 0.000 1.026 41 G HN 0.505 nan 8.290 nan 0.000 0.579 42 Q N -1.441 118.488 119.800 0.215 0.000 2.042 42 Q HA 0.504 4.844 4.340 0.000 0.000 0.194 42 Q C 0.579 176.591 176.000 0.019 0.000 0.978 42 Q CA 1.144 57.027 55.803 0.133 0.000 0.828 42 Q CB 0.246 29.066 28.738 0.137 0.000 0.901 42 Q HN 0.815 nan 8.270 nan 0.000 0.461 43 A N 0.346 123.172 122.820 0.010 0.000 2.569 43 A HA 0.469 4.789 4.320 0.000 0.000 0.292 43 A C -2.801 174.855 177.584 0.120 0.000 1.032 43 A CA -1.162 50.901 52.037 0.044 0.000 0.669 43 A CB 0.713 19.704 19.000 -0.015 0.000 1.290 43 A HN 0.228 nan 8.150 nan 0.000 0.422 44 P HA 0.435 nan 4.420 nan 0.000 0.274 44 P C 0.484 177.839 177.300 0.091 0.000 1.231 44 P CA 0.426 63.634 63.100 0.181 0.000 0.790 44 P CB 1.018 32.761 31.700 0.072 0.000 0.951 45 G N 0.612 109.371 108.800 -0.068 0.000 2.532 45 G HA2 0.215 4.176 3.960 0.000 0.000 0.291 45 G HA3 0.215 4.176 3.960 0.000 0.000 0.291 45 G C 0.853 175.410 174.900 -0.572 0.000 1.349 45 G CA -0.790 44.138 45.100 -0.287 0.000 1.038 45 G HN 0.539 nan 8.290 nan 0.000 0.518 46 I N -0.766 119.230 120.570 -0.956 0.000 2.361 46 I HA -0.088 4.083 4.170 0.000 0.000 0.251 46 I C 2.540 178.469 176.117 -0.314 0.000 1.133 46 I CA 1.311 62.199 61.300 -0.688 0.000 1.413 46 I CB 0.023 37.670 38.000 -0.588 0.000 1.073 46 I HN 0.431 nan 8.210 nan 0.000 0.424 47 K N 0.688 120.929 120.400 -0.266 0.000 2.062 47 K HA -0.048 4.273 4.320 0.000 0.000 0.205 47 K C 2.168 178.665 176.600 -0.172 0.000 1.051 47 K CA 1.285 57.467 56.287 -0.174 0.000 0.941 47 K CB -0.235 32.181 32.500 -0.139 0.000 0.719 47 K HN 0.392 nan 8.250 nan 0.000 0.440 48 A N 1.728 124.428 122.820 -0.200 0.000 1.930 48 A HA -0.230 4.090 4.320 0.000 0.000 0.217 48 A C 2.166 179.596 177.584 -0.257 0.000 1.175 48 A CA 1.418 53.307 52.037 -0.248 0.000 0.627 48 A CB -0.551 18.273 19.000 -0.292 0.000 0.815 48 A HN 0.387 nan 8.150 nan 0.000 0.443 49 Q N -0.695 118.986 119.800 -0.198 0.000 2.152 49 Q HA -0.298 4.042 4.340 0.000 0.000 0.206 49 Q C 1.893 177.827 176.000 -0.110 0.000 0.985 49 Q CA 2.219 57.947 55.803 -0.125 0.000 0.863 49 Q CB -0.126 28.598 28.738 -0.024 0.000 0.904 49 Q HN 0.647 nan 8.270 nan 0.000 0.422 50 E N -0.220 119.912 120.200 -0.114 0.000 2.086 50 E HA -0.078 4.272 4.350 0.000 0.000 0.190 50 E C 1.953 178.490 176.600 -0.106 0.000 0.975 50 E CA 1.326 57.673 56.400 -0.090 0.000 0.813 50 E CB 0.016 29.669 29.700 -0.078 0.000 0.768 50 E HN 0.466 nan 8.360 nan 0.000 0.457 51 S N -0.182 115.439 115.700 -0.131 0.000 2.461 51 S HA -0.040 4.430 4.470 0.000 0.000 0.228 51 S C 0.580 175.088 174.600 -0.154 0.000 1.005 51 S CA 0.284 58.407 58.200 -0.128 0.000 0.942 51 S CB -0.082 63.043 63.200 -0.125 0.000 0.776 51 S HN 0.207 nan 8.310 nan 0.000 0.514 52 R N 0.148 120.527 120.500 -0.203 0.000 3.651 52 R HA -0.099 4.241 4.340 0.000 0.000 0.292 52 R C -0.927 175.215 176.300 -0.263 0.000 1.161 52 R CA 0.607 56.558 56.100 -0.248 0.000 0.787 52 R CB -2.966 27.222 30.300 -0.187 0.000 1.249 52 R HN 0.563 nan 8.270 nan 0.000 0.476 53 L N 0.304 121.360 121.223 -0.278 0.000 2.431 53 L HA 0.509 4.849 4.340 0.000 0.000 0.266 53 L C -0.183 176.554 176.870 -0.223 0.000 0.978 53 L CA -1.099 53.642 54.840 -0.165 0.000 0.822 53 L CB 1.703 43.704 42.059 -0.096 0.000 1.310 53 L HN -0.171 nan 8.230 nan 0.000 0.409 54 Y N 0.295 120.665 120.300 0.117 0.000 2.335 54 Y HA 0.220 4.770 4.550 0.000 0.000 0.323 54 Y C -0.189 175.862 175.900 0.252 0.000 1.224 54 Y CA -0.066 58.049 58.100 0.025 0.000 1.241 54 Y CB 0.888 39.344 38.460 -0.007 0.000 1.235 54 Y HN 0.577 nan 8.280 nan 0.000 0.492 55 W N 0.028 121.505 121.300 0.294 0.000 3.834 55 W HA -0.309 4.351 4.660 0.000 0.000 0.320 55 W C 0.413 177.017 176.519 0.143 0.000 1.201 55 W CA 0.519 57.937 57.345 0.122 0.000 0.701 55 W CB -1.165 28.259 29.460 -0.059 0.000 2.264 55 W HN 0.590 nan 8.180 nan 0.000 1.413 56 N N 1.802 120.682 118.700 0.299 0.000 3.331 56 N HA 0.138 4.878 4.740 0.000 0.000 0.303 56 N C -0.267 175.330 175.510 0.145 0.000 1.326 56 N CA 0.791 53.988 53.050 0.246 0.000 1.207 56 N CB -0.043 38.497 38.487 0.088 0.000 1.477 56 N HN 0.286 nan 8.380 nan 0.000 0.541 57 D N -1.155 119.336 120.400 0.153 0.000 2.779 57 D HA 0.146 4.786 4.640 0.000 0.000 0.331 57 D C 0.467 176.810 176.300 0.071 0.000 1.331 57 D CA -0.605 53.443 54.000 0.080 0.000 0.866 57 D CB 0.505 41.330 40.800 0.040 0.000 1.409 57 D HN -0.283 nan 8.370 nan 0.000 0.486 58 K N -0.007 120.412 120.400 0.032 0.000 2.097 58 K HA 0.012 4.332 4.320 0.000 0.000 0.206 58 K C 1.912 178.508 176.600 -0.007 0.000 1.049 58 K CA 1.163 57.454 56.287 0.007 0.000 0.933 58 K CB -0.739 31.759 32.500 -0.003 0.000 0.717 58 K HN 0.421 nan 8.250 nan 0.000 0.442 59 S N 0.152 115.875 115.700 0.038 0.000 2.359 59 S HA -0.140 4.330 4.470 0.000 0.000 0.224 59 S C 2.012 176.647 174.600 0.058 0.000 1.035 59 S CA 1.648 59.891 58.200 0.071 0.000 1.018 59 S CB -0.527 62.796 63.200 0.204 0.000 0.876 59 S HN 0.580 nan 8.310 nan 0.000 0.448 60 G N 1.351 110.275 108.800 0.207 0.000 2.422 60 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 60 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 60 G C 1.045 175.816 174.900 -0.215 0.000 1.146 60 G CA 0.931 46.073 45.100 0.070 0.000 0.769 60 G HN 0.379 nan 8.290 nan 0.000 0.547 61 D N 0.083 120.424 120.400 -0.099 0.000 2.123 61 D HA -0.092 4.548 4.640 0.000 0.000 0.196 61 D C 2.394 178.554 176.300 -0.234 0.000 0.992 61 D CA 0.727 54.655 54.000 -0.120 0.000 0.833 61 D CB -0.209 40.564 40.800 -0.046 0.000 0.954 61 D HN 0.309 nan 8.370 nan 0.000 0.455 62 R N 0.071 120.392 120.500 -0.298 0.000 2.081 62 R HA -0.131 4.209 4.340 0.000 0.000 0.235 62 R C 2.292 178.087 176.300 -0.841 0.000 1.131 62 R CA 0.847 56.648 56.100 -0.497 0.000 0.960 62 R CB -0.384 29.606 30.300 -0.517 0.000 0.856 62 R HN 0.121 nan 8.270 nan 0.000 0.436 63 L N 1.089 121.815 121.223 -0.829 0.000 2.046 63 L HA -0.115 4.226 4.340 0.000 0.000 0.208 63 L C 2.170 178.697 176.870 -0.573 0.000 1.077 63 L CA 1.708 56.031 54.840 -0.862 0.000 0.747 63 L CB -0.300 41.148 42.059 -1.018 0.000 0.896 63 L HN 0.092 nan 8.230 nan 0.000 0.432 64 R N -0.532 119.625 120.500 -0.572 0.000 2.081 64 R HA -0.195 4.145 4.340 0.000 0.000 0.235 64 R C 2.248 178.416 176.300 -0.220 0.000 1.131 64 R CA 1.564 57.397 56.100 -0.445 0.000 0.960 64 R CB -0.430 29.602 30.300 -0.448 0.000 0.856 64 R HN 0.553 nan 8.270 nan 0.000 0.436 65 E N 0.083 120.172 120.200 -0.185 0.000 2.058 65 E HA -0.175 4.175 4.350 0.000 0.000 0.194 65 E C 0.097 176.738 176.600 0.068 0.000 0.997 65 E CA 0.737 57.103 56.400 -0.056 0.000 0.801 65 E CB 0.035 29.704 29.700 -0.051 0.000 0.746 65 E HN 0.103 nan 8.360 nan 0.000 0.450 69 V N -1.130 118.787 119.914 0.005 0.000 2.769 69 V HA 0.841 4.962 4.120 0.000 0.000 0.312 69 V C -0.197 175.891 176.094 -0.009 0.000 1.061 69 V CA -0.934 61.384 62.300 0.031 0.000 0.931 69 V CB 1.945 33.812 31.823 0.074 0.000 1.010 69 V HN 0.229 nan 8.190 nan 0.000 0.433 70 D N 2.217 122.643 120.400 0.043 0.000 2.411 70 D HA 0.129 4.769 4.640 0.000 0.000 0.251 70 D C 0.895 177.253 176.300 0.096 0.000 1.201 70 D CA -0.235 53.805 54.000 0.067 0.000 0.996 70 D CB 0.545 41.402 40.800 0.095 0.000 1.101 70 D HN 0.627 nan 8.370 nan 0.000 0.504 71 Y N -0.065 120.248 120.300 0.022 0.000 2.097 71 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 71 Y C 2.027 178.006 175.900 0.132 0.000 1.152 71 Y CA 2.641 60.797 58.100 0.093 0.000 1.136 71 Y CB -0.365 38.160 38.460 0.109 0.000 0.975 71 Y HN 0.636 nan 8.280 nan 0.000 0.498 72 D N -1.258 119.326 120.400 0.307 0.000 2.116 72 D HA -0.206 4.434 4.640 0.000 0.000 0.193 72 D C 1.974 178.335 176.300 0.101 0.000 0.998 72 D CA 2.394 56.536 54.000 0.237 0.000 0.836 72 D CB -0.266 40.711 40.800 0.295 0.000 0.951 72 D HN 0.377 nan 8.370 nan 0.000 0.449 73 T N -0.729 113.890 114.554 0.108 0.000 2.788 73 T HA -0.122 4.229 4.350 0.000 0.000 0.268 73 T C 1.536 176.268 174.700 0.053 0.000 1.044 73 T CA 0.945 63.116 62.100 0.118 0.000 1.139 73 T CB -0.543 68.425 68.868 0.168 0.000 0.867 73 T HN 0.215 nan 8.240 nan 0.000 0.454 74 F N 0.776 120.547 119.950 -0.299 0.000 2.102 74 F HA -0.095 4.433 4.527 0.001 0.000 0.298 74 F C 1.793 177.218 175.800 -0.625 0.000 1.105 74 F CA 1.170 58.757 58.000 -0.688 0.000 1.239 74 F CB -0.295 38.103 39.000 -1.004 0.000 0.991 74 F HN 0.158 nan 8.300 nan 0.000 0.474 75 Y N -1.665 118.376 120.300 -0.430 0.000 2.448 75 Y HA 0.021 4.571 4.550 -0.000 0.000 0.289 75 Y C 1.873 177.538 175.900 -0.392 0.000 1.114 75 Y CA 1.544 59.306 58.100 -0.563 0.000 1.235 75 Y CB -0.440 37.536 38.460 -0.806 0.000 1.045 75 Y HN 0.220 nan 8.280 nan 0.000 0.554 76 H N -2.736 116.350 119.070 0.028 0.000 3.170 76 H HA 0.102 4.659 4.556 0.001 0.000 0.264 76 H C 2.123 177.411 175.328 -0.066 0.000 1.113 76 H CA 0.536 56.585 56.048 0.002 0.000 1.194 76 H CB 0.449 30.235 29.762 0.040 0.000 1.553 76 H HN 0.157 nan 8.280 nan 0.000 0.538 77 S N 0.146 115.848 115.700 0.003 0.000 2.402 77 S HA -0.026 4.444 4.470 0.000 0.000 0.229 77 S C 2.104 176.460 174.600 -0.408 0.000 1.021 77 S CA 0.947 59.043 58.200 -0.173 0.000 0.974 77 S CB -0.263 62.884 63.200 -0.087 0.000 0.800 77 S HN 0.616 nan 8.310 nan 0.000 0.484 78 G N -0.223 108.428 108.800 -0.247 0.000 2.157 78 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 78 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 78 G C 0.318 175.095 174.900 -0.206 0.000 0.979 78 G CA 0.430 45.392 45.100 -0.231 0.000 0.650 78 G HN 0.551 nan 8.290 nan 0.000 0.529 79 Y N -0.551 119.687 120.300 -0.103 0.000 2.482 79 Y HA 0.514 5.064 4.550 0.000 0.000 0.270 79 Y C 1.050 176.637 175.900 -0.520 0.000 1.152 79 Y CA -0.996 56.921 58.100 -0.304 0.000 1.292 79 Y CB 0.066 38.288 38.460 -0.396 0.000 1.070 79 Y HN 0.255 nan 8.280 nan 0.000 0.528 80 F N 0.105 119.997 119.950 -0.097 0.000 2.444 80 F HA 0.661 5.188 4.527 0.000 0.000 0.342 80 F C 0.349 176.043 175.800 -0.177 0.000 1.121 80 F CA -1.418 56.460 58.000 -0.203 0.000 0.997 80 F CB 0.980 39.665 39.000 -0.525 0.000 1.130 80 F HN -0.202 nan 8.300 nan 0.000 0.454 81 A N 2.668 125.519 122.820 0.052 0.000 2.306 81 A HA 0.862 5.182 4.320 0.000 0.000 0.330 81 A C -1.104 176.539 177.584 0.098 0.000 1.146 81 A CA -0.631 51.441 52.037 0.057 0.000 0.827 81 A CB 1.131 20.158 19.000 0.045 0.000 1.178 81 A HN 0.547 nan 8.150 nan 0.000 0.490 82 V N 2.661 122.640 119.914 0.108 0.000 2.462 82 V HA 0.359 4.479 4.120 0.000 0.000 0.288 82 V C -0.821 175.298 176.094 0.042 0.000 1.020 82 V CA 0.128 62.498 62.300 0.116 0.000 0.857 82 V CB 0.872 32.825 31.823 0.217 0.000 1.013 82 V HN 0.701 nan 8.190 nan 0.000 0.431 83 I N 7.261 127.851 120.570 0.033 0.000 2.698 83 I HA 0.349 4.519 4.170 0.000 0.000 0.276 83 I C -2.399 173.829 176.117 0.185 0.000 1.166 83 I CA -1.459 59.873 61.300 0.054 0.000 1.101 83 I CB 1.999 39.961 38.000 -0.065 0.000 1.305 83 I HN 0.416 nan 8.210 nan 0.000 0.526 87 F N 1.264 120.887 119.950 -0.545 0.000 2.765 87 F HA 0.299 4.826 4.527 0.001 0.000 0.302 87 F C 0.177 175.659 175.800 -0.529 0.000 1.111 87 F CA 0.032 57.875 58.000 -0.261 0.000 1.359 87 F CB -0.454 38.507 39.000 -0.065 0.000 1.097 87 F HN 0.175 nan 8.300 nan 0.000 0.577 88 Y N -2.201 117.923 120.300 -0.293 0.000 2.536 88 Y HA 0.342 4.893 4.550 0.001 0.000 0.347 88 Y C -0.339 175.441 175.900 -0.200 0.000 1.000 88 Y CA -2.168 55.672 58.100 -0.432 0.000 1.051 88 Y CB 0.761 38.535 38.460 -1.144 0.000 1.259 88 Y HN -0.140 nan 8.280 nan 0.000 0.468 89 Y N 5.062 125.369 120.300 0.011 0.000 2.605 89 Y HA 0.228 4.778 4.550 0.000 0.000 0.336 89 Y C -2.066 173.925 175.900 0.152 0.000 1.111 89 Y CA -2.943 55.203 58.100 0.076 0.000 1.422 89 Y CB 0.813 39.336 38.460 0.105 0.000 1.193 89 Y HN 0.402 nan 8.280 nan 0.000 0.526 90 P HA 0.210 nan 4.420 nan 0.000 0.245 90 P C -0.197 176.826 177.300 -0.461 0.000 1.212 90 P CA 1.217 64.176 63.100 -0.236 0.000 0.774 90 P CB 0.150 31.751 31.700 -0.165 0.000 0.999 91 G N -0.489 107.635 108.800 -1.128 0.000 2.497 91 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 91 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 91 G C -1.313 173.346 174.900 -0.403 0.000 1.288 91 G CA -1.016 43.579 45.100 -0.841 0.000 0.899 91 G HN 0.099 nan 8.290 nan 0.000 0.608 92 K N 0.481 120.822 120.400 -0.099 0.000 2.285 92 K HA 0.548 4.868 4.320 0.000 0.000 0.286 92 K C 1.011 177.615 176.600 0.007 0.000 1.072 92 K CA 0.363 56.688 56.287 0.065 0.000 0.913 92 K CB 0.472 33.039 32.500 0.111 0.000 1.067 92 K HN 0.924 nan 8.250 nan 0.000 0.479 93 G N 2.190 111.000 108.800 0.016 0.000 2.613 93 G HA2 0.075 4.035 3.960 0.000 0.000 0.303 93 G HA3 0.075 4.035 3.960 0.000 0.000 0.303 93 G C 0.556 175.466 174.900 0.016 0.000 1.312 93 G CA -0.563 44.541 45.100 0.006 0.000 1.036 93 G HN 0.654 nan 8.290 nan 0.000 0.513 94 K N -0.637 119.771 120.400 0.012 0.000 2.152 94 K HA -0.132 4.189 4.320 0.000 0.000 0.206 94 K C 2.009 178.618 176.600 0.016 0.000 1.048 94 K CA 2.178 58.473 56.287 0.013 0.000 0.933 94 K CB -0.707 31.800 32.500 0.011 0.000 0.721 94 K HN 0.461 nan 8.250 nan 0.000 0.447 95 S N -0.904 114.806 115.700 0.017 0.000 2.545 95 S HA 0.330 4.800 4.470 0.000 0.000 0.232 95 S C 1.282 175.893 174.600 0.017 0.000 1.070 95 S CA 0.121 58.330 58.200 0.016 0.000 0.923 95 S CB 0.444 63.653 63.200 0.015 0.000 0.806 95 S HN 0.536 nan 8.310 nan 0.000 0.506 96 G N 1.036 109.850 108.800 0.023 0.000 3.008 96 G HA2 0.449 4.409 3.960 0.000 0.000 0.148 96 G HA3 0.449 4.409 3.960 0.000 0.000 0.148 96 G C -1.945 172.991 174.900 0.061 0.000 1.184 96 G CA -0.485 44.634 45.100 0.032 0.000 1.087 96 G HN 0.217 nan 8.290 nan 0.000 0.602 97 D N 1.050 121.497 120.400 0.078 0.000 2.341 97 D HA 0.414 5.054 4.640 0.000 0.000 0.245 97 D C 0.788 177.098 176.300 0.017 0.000 1.106 97 D CA -0.147 53.920 54.000 0.111 0.000 0.905 97 D CB 1.484 42.393 40.800 0.182 0.000 1.202 97 D HN 0.204 nan 8.370 nan 0.000 0.426 98 L N 2.169 123.369 121.223 -0.039 0.000 2.473 98 L HA 0.124 4.465 4.340 0.000 0.000 0.265 98 L C -1.699 175.111 176.870 -0.101 0.000 1.243 98 L CA -1.153 53.647 54.840 -0.067 0.000 0.822 98 L CB -0.223 41.774 42.059 -0.102 0.000 1.101 98 L HN 0.233 nan 8.230 nan 0.000 0.507 99 P HA 0.211 nan 4.420 nan 0.000 0.276 99 P C -2.635 174.462 177.300 -0.339 0.000 1.252 99 P CA -1.685 61.240 63.100 -0.291 0.000 0.802 99 P CB -0.370 31.185 31.700 -0.243 0.000 1.035 100 P HA 0.098 nan 4.420 nan 0.000 0.266 100 P C -0.018 177.123 177.300 -0.266 0.000 1.195 100 P CA 0.339 63.222 63.100 -0.362 0.000 0.768 100 P CB 0.362 31.823 31.700 -0.399 0.000 0.838 101 R N 2.231 122.626 120.500 -0.174 0.000 2.489 101 R HA 0.112 4.452 4.340 0.000 0.000 0.287 101 R C 0.820 177.098 176.300 -0.037 0.000 1.053 101 R CA -0.176 55.880 56.100 -0.073 0.000 1.036 101 R CB 0.257 30.551 30.300 -0.009 0.000 0.966 101 R HN 0.345 nan 8.270 nan 0.000 0.432 102 K N 1.329 121.717 120.400 -0.021 0.000 2.448 102 K HA -0.010 4.310 4.320 0.000 0.000 0.278 102 K C 1.098 177.697 176.600 -0.002 0.000 1.009 102 K CA 1.129 57.411 56.287 -0.009 0.000 0.995 102 K CB 1.016 33.520 32.500 0.007 0.000 0.917 102 K HN 0.951 nan 8.250 nan 0.000 0.481 103 G N 2.923 111.704 108.800 -0.032 0.000 2.199 103 G HA2 -0.326 3.635 3.960 0.000 0.000 0.254 103 G HA3 -0.326 3.635 3.960 0.000 0.000 0.254 103 G C 0.719 175.553 174.900 -0.111 0.000 0.982 103 G CA 0.377 45.438 45.100 -0.065 0.000 0.632 103 G HN 0.626 nan 8.290 nan 0.000 0.529 104 F N 1.927 121.749 119.950 -0.212 0.000 2.128 104 F HA 0.323 4.850 4.527 0.000 0.000 0.295 104 F C 2.728 178.315 175.800 -0.356 0.000 1.100 104 F CA 2.367 60.246 58.000 -0.201 0.000 1.260 104 F CB -0.369 38.549 39.000 -0.136 0.000 1.009 104 F HN 0.283 nan 8.300 nan 0.000 0.476 105 A N -0.069 122.529 122.820 -0.370 0.000 1.940 105 A HA -0.293 4.027 4.320 0.000 0.000 0.219 105 A C 2.179 179.438 177.584 -0.541 0.000 1.176 105 A CA 1.875 53.388 52.037 -0.874 0.000 0.631 105 A CB -1.138 16.898 19.000 -1.606 0.000 0.814 105 A HN 0.614 nan 8.150 nan 0.000 0.446 106 Q N -0.301 119.292 119.800 -0.346 0.000 2.173 106 Q HA -0.257 4.083 4.340 0.000 0.000 0.208 106 Q C 1.956 177.754 176.000 -0.336 0.000 0.989 106 Q CA 2.210 57.914 55.803 -0.166 0.000 0.872 106 Q CB -0.110 28.551 28.738 -0.129 0.000 0.909 106 Q HN 0.741 nan 8.270 nan 0.000 0.420 107 K N -1.441 118.574 120.400 -0.643 0.000 2.031 107 K HA -0.123 4.197 4.320 0.000 0.000 0.205 107 K C 1.394 177.403 176.600 -0.985 0.000 1.049 107 K CA 1.502 57.114 56.287 -1.125 0.000 0.939 107 K CB 0.042 31.363 32.500 -1.965 0.000 0.717 107 K HN 0.360 nan 8.250 nan 0.000 0.438 108 W N -1.268 119.863 121.300 -0.282 0.000 2.873 108 W HA 0.212 4.872 4.660 0.000 0.000 0.282 108 W C 1.802 178.359 176.519 0.063 0.000 1.118 108 W CA -0.573 56.673 57.345 -0.165 0.000 1.480 108 W CB -0.005 29.253 29.460 -0.337 0.000 0.954 108 W HN 0.097 nan 8.180 nan 0.000 0.591 109 H N 0.519 119.656 119.070 0.111 0.000 2.321 109 H HA -0.196 4.360 4.556 0.001 0.000 0.300 109 H C 2.030 177.479 175.328 0.200 0.000 1.087 109 H CA 1.569 57.750 56.048 0.221 0.000 1.319 109 H CB 0.072 30.005 29.762 0.286 0.000 1.379 109 H HN 0.048 nan 8.280 nan 0.000 0.501 110 Q N 0.700 120.677 119.800 0.294 0.000 2.096 110 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 110 Q C -0.931 175.161 176.000 0.154 0.000 0.982 110 Q CA 1.541 57.471 55.803 0.212 0.000 0.850 110 Q CB -0.801 28.031 28.738 0.157 0.000 0.901 110 Q HN 0.356 nan 8.270 nan 0.000 0.422 111 P HA -0.106 nan 4.420 nan 0.000 0.218 111 P C 0.852 178.215 177.300 0.106 0.000 1.149 111 P CA 1.204 64.379 63.100 0.124 0.000 0.817 111 P CB -0.050 31.745 31.700 0.159 0.000 0.785 112 I N -1.289 119.339 120.570 0.097 0.000 2.233 112 I HA -0.190 3.980 4.170 0.000 0.000 0.243 112 I C 2.288 178.441 176.117 0.061 0.000 1.093 112 I CA 1.197 62.515 61.300 0.030 0.000 1.380 112 I CB -0.678 37.256 38.000 -0.110 0.000 1.067 112 I HN -0.147 nan 8.210 nan 0.000 0.413 113 L N 0.376 121.654 121.223 0.092 0.000 2.127 113 L HA -0.238 4.102 4.340 0.000 0.000 0.211 113 L C 1.789 178.708 176.870 0.081 0.000 1.089 113 L CA 1.077 55.973 54.840 0.094 0.000 0.757 113 L CB -0.785 41.359 42.059 0.142 0.000 0.899 113 L HN 0.282 nan 8.230 nan 0.000 0.434 114 D N 0.183 120.634 120.400 0.086 0.000 2.351 114 D HA -0.082 4.558 4.640 0.000 0.000 0.216 114 D C 1.753 178.089 176.300 0.060 0.000 0.968 114 D CA 1.033 55.076 54.000 0.071 0.000 0.899 114 D CB 0.078 40.921 40.800 0.072 0.000 0.907 114 D HN 0.356 nan 8.370 nan 0.000 0.514 115 L N -0.139 121.121 121.223 0.062 0.000 2.769 115 L HA 0.235 4.576 4.340 0.000 0.000 0.240 115 L C 0.224 177.124 176.870 0.050 0.000 1.163 115 L CA 0.023 54.897 54.840 0.057 0.000 0.962 115 L CB 0.482 42.581 42.059 0.067 0.000 1.258 115 L HN -0.187 nan 8.230 nan 0.000 0.513 116 L N 1.870 123.121 121.223 0.046 0.000 2.502 116 L HA 0.290 4.630 4.340 0.000 0.000 0.247 116 L C -1.457 175.427 176.870 0.023 0.000 1.180 116 L CA -0.955 53.906 54.840 0.035 0.000 0.956 116 L CB 1.121 43.201 42.059 0.035 0.000 1.282 116 L HN -0.106 nan 8.230 nan 0.000 0.470 117 P HA -0.034 nan 4.420 nan 0.000 0.233 117 P C 0.229 177.529 177.300 -0.000 0.000 1.167 117 P CA 0.699 63.807 63.100 0.013 0.000 0.770 117 P CB 0.489 32.198 31.700 0.016 0.000 0.837 118 D N -0.460 119.938 120.400 -0.005 0.000 2.340 118 D HA 0.090 4.730 4.640 0.000 0.000 0.217 118 D C 0.695 176.967 176.300 -0.046 0.000 1.081 118 D CA -0.125 53.861 54.000 -0.023 0.000 0.842 118 D CB 0.040 40.832 40.800 -0.014 0.000 0.934 118 D HN 0.118 nan 8.370 nan 0.000 0.511 119 I N 1.596 122.143 120.570 -0.039 0.000 2.662 119 I HA -0.052 4.118 4.170 0.000 0.000 0.285 119 I C 1.398 177.470 176.117 -0.074 0.000 1.161 119 I CA 0.768 62.032 61.300 -0.060 0.000 1.415 119 I CB 0.637 38.610 38.000 -0.045 0.000 1.385 119 I HN -0.012 nan 8.210 nan 0.000 0.552 120 Q N 4.625 124.369 119.800 -0.093 0.000 2.378 120 Q HA 0.240 4.580 4.340 0.000 0.000 0.229 120 Q C -0.419 175.529 176.000 -0.085 0.000 0.882 120 Q CA 0.131 55.881 55.803 -0.088 0.000 0.936 120 Q CB 1.088 29.771 28.738 -0.093 0.000 1.092 120 Q HN 0.523 nan 8.270 nan 0.000 0.535 121 L N -0.028 121.144 121.223 -0.084 0.000 2.493 121 L HA 0.430 4.770 4.340 0.000 0.000 0.265 121 L C -1.570 175.275 176.870 -0.043 0.000 0.954 121 L CA -0.072 54.739 54.840 -0.050 0.000 0.844 121 L CB 2.622 44.687 42.059 0.009 0.000 1.302 121 L HN -0.240 nan 8.230 nan 0.000 0.405 122 T N 6.024 120.554 114.554 -0.041 0.000 2.791 122 T HA 0.599 4.950 4.350 0.000 0.000 0.288 122 T C -0.163 174.648 174.700 0.184 0.000 0.999 122 T CA -0.096 62.024 62.100 0.033 0.000 0.952 122 T CB 0.652 69.510 68.868 -0.017 0.000 0.938 122 T HN 0.417 nan 8.240 nan 0.000 0.444 123 I N 4.158 124.821 120.570 0.156 0.000 2.325 123 I HA 0.310 4.480 4.170 0.000 0.000 0.291 123 I C -0.234 175.990 176.117 0.178 0.000 1.019 123 I CA -0.572 60.839 61.300 0.185 0.000 1.302 123 I CB 0.851 38.910 38.000 0.099 0.000 1.401 123 I HN 0.371 nan 8.210 nan 0.000 0.485 124 L N 8.045 129.395 121.223 0.213 0.000 2.283 124 L HA 0.482 4.822 4.340 0.000 0.000 0.281 124 L C -0.306 176.644 176.870 0.132 0.000 1.033 124 L CA -0.318 54.625 54.840 0.173 0.000 0.848 124 L CB 0.518 42.665 42.059 0.147 0.000 1.226 124 L HN 0.499 nan 8.230 nan 0.000 0.429 125 I N 3.514 124.144 120.570 0.100 0.000 2.291 125 I HA 0.571 4.742 4.170 0.000 0.000 0.290 125 I C 0.896 176.996 176.117 -0.029 0.000 1.050 125 I CA -0.231 61.054 61.300 -0.025 0.000 1.245 125 I CB 0.901 38.827 38.000 -0.124 0.000 1.405 125 I HN 0.779 nan 8.210 nan 0.000 0.478 126 G N 5.255 114.059 108.800 0.005 0.000 2.712 126 G HA2 -0.227 3.733 3.960 0.000 0.000 0.683 126 G HA3 -0.227 3.733 3.960 0.000 0.000 0.683 126 G C 0.285 175.224 174.900 0.064 0.000 1.320 126 G CA -0.557 44.610 45.100 0.113 0.000 0.847 126 G HN 0.546 nan 8.290 nan 0.000 0.553 127 N N -0.844 117.845 118.700 -0.019 0.000 2.084 127 N HA -0.113 4.627 4.740 0.000 0.000 0.190 127 N C 2.074 177.497 175.510 -0.144 0.000 1.030 127 N CA 2.291 55.248 53.050 -0.154 0.000 0.849 127 N CB -0.366 37.927 38.487 -0.324 0.000 1.012 127 N HN 0.609 nan 8.380 nan 0.000 0.423 128 Y N 1.425 121.762 120.300 0.062 0.000 2.181 128 Y HA -0.104 4.447 4.550 0.000 0.000 0.288 128 Y C 2.550 178.497 175.900 0.078 0.000 1.146 128 Y CA 1.177 59.306 58.100 0.049 0.000 1.164 128 Y CB -0.701 37.779 38.460 0.033 0.000 0.982 128 Y HN 0.053 nan 8.280 nan 0.000 0.515 129 A N 0.036 123.019 122.820 0.272 0.000 1.877 129 A HA -0.248 4.072 4.320 0.000 0.000 0.216 129 A C 2.118 179.849 177.584 0.245 0.000 1.186 129 A CA 1.856 54.071 52.037 0.297 0.000 0.620 129 A CB -0.742 18.426 19.000 0.280 0.000 0.822 129 A HN 0.541 nan 8.150 nan 0.000 0.443 130 Q N -0.710 119.156 119.800 0.110 0.000 2.020 130 Q HA -0.192 4.149 4.340 0.000 0.000 0.202 130 Q C 2.130 178.103 176.000 -0.044 0.000 0.982 130 Q CA 1.698 57.498 55.803 -0.006 0.000 0.838 130 Q CB -0.211 28.496 28.738 -0.051 0.000 0.899 130 Q HN 0.423 nan 8.270 nan 0.000 0.423 131 K N 0.061 120.446 120.400 -0.025 0.000 2.103 131 K HA -0.178 4.143 4.320 0.000 0.000 0.207 131 K C 1.665 178.213 176.600 -0.087 0.000 1.048 131 K CA 1.211 57.469 56.287 -0.049 0.000 0.930 131 K CB -0.413 32.064 32.500 -0.039 0.000 0.716 131 K HN 0.274 nan 8.250 nan 0.000 0.444 132 Y N -0.827 119.355 120.300 -0.197 0.000 2.114 132 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 132 Y C 1.774 177.316 175.900 -0.596 0.000 1.119 132 Y CA 1.550 59.420 58.100 -0.382 0.000 1.108 132 Y CB -0.341 37.909 38.460 -0.351 0.000 0.995 132 Y HN 0.054 nan 8.280 nan 0.000 0.491 133 Y N -0.118 120.064 120.300 -0.195 0.000 2.373 133 Y HA -0.094 4.456 4.550 0.001 0.000 0.293 133 Y C 1.823 177.421 175.900 -0.502 0.000 1.129 133 Y CA 1.044 58.906 58.100 -0.397 0.000 1.226 133 Y CB -0.036 38.218 38.460 -0.343 0.000 1.000 133 Y HN 0.116 nan 8.280 nan 0.000 0.549 134 L N -1.126 119.933 121.223 -0.273 0.000 2.592 134 L HA 0.075 4.415 4.340 0.000 0.000 0.227 134 L C -0.296 176.569 176.870 -0.008 0.000 1.127 134 L CA 0.078 54.814 54.840 -0.173 0.000 0.884 134 L CB -0.740 41.136 42.059 -0.305 0.000 1.065 134 L HN 0.276 nan 8.230 nan 0.000 0.457 135 H N 0.174 119.151 119.070 -0.155 0.000 2.592 135 H HA -0.189 4.367 4.556 0.000 0.000 0.323 135 H C 0.006 175.296 175.328 -0.063 0.000 1.117 135 H CA 0.416 56.388 56.048 -0.127 0.000 1.120 135 H CB -1.522 28.174 29.762 -0.112 0.000 1.561 135 H HN 0.500 nan 8.280 nan 0.000 0.409 136 Q N 0.671 120.459 119.800 -0.018 0.000 2.274 136 Q HA 0.396 4.736 4.340 0.000 0.000 0.260 136 Q C 0.192 176.190 176.000 -0.002 0.000 0.974 136 Q CA -1.168 54.640 55.803 0.008 0.000 0.876 136 Q CB 2.071 30.809 28.738 0.000 0.000 1.297 136 Q HN 0.256 nan 8.270 nan 0.000 0.446 137 K N 0.588 120.996 120.400 0.013 0.000 2.336 137 K HA -0.001 4.320 4.320 0.000 0.000 0.262 137 K C 1.083 177.681 176.600 -0.003 0.000 0.992 137 K CA 0.279 56.570 56.287 0.006 0.000 0.927 137 K CB 0.530 33.038 32.500 0.014 0.000 0.956 137 K HN 0.773 nan 8.250 nan 0.000 0.495 138 S N -0.390 115.305 115.700 -0.009 0.000 2.474 138 S HA -0.136 4.334 4.470 0.000 0.000 0.235 138 S C 1.762 176.350 174.600 -0.019 0.000 0.997 138 S CA 1.291 59.475 58.200 -0.026 0.000 0.949 138 S CB -0.245 62.940 63.200 -0.025 0.000 0.766 138 S HN 0.651 nan 8.310 nan 0.000 0.517 139 S N 0.672 116.372 115.700 -0.001 0.000 2.561 139 S HA 0.174 4.644 4.470 0.000 0.000 0.225 139 S C 0.588 175.201 174.600 0.020 0.000 0.977 139 S CA -0.250 57.956 58.200 0.009 0.000 0.926 139 S CB -0.679 62.531 63.200 0.015 0.000 0.769 139 S HN 0.300 nan 8.310 nan 0.000 0.533 140 V N 2.817 122.745 119.914 0.022 0.000 2.655 140 V HA 0.134 4.254 4.120 0.000 0.000 0.300 140 V C 0.377 176.491 176.094 0.033 0.000 1.044 140 V CA -0.093 62.233 62.300 0.043 0.000 1.095 140 V CB 0.546 32.402 31.823 0.055 0.000 0.952 140 V HN 0.414 nan 8.190 nan 0.000 0.485 141 K N 3.884 124.316 120.400 0.053 0.000 2.258 141 K HA 0.218 4.538 4.320 0.000 0.000 0.284 141 K C 0.776 177.399 176.600 0.039 0.000 1.051 141 K CA -0.581 55.734 56.287 0.047 0.000 0.923 141 K CB 1.290 33.834 32.500 0.073 0.000 1.046 141 K HN 0.508 nan 8.250 nan 0.000 0.474 142 L N 3.337 124.565 121.223 0.008 0.000 2.013 142 L HA -0.248 4.092 4.340 0.000 0.000 0.212 142 L C 1.807 178.698 176.870 0.036 0.000 1.073 142 L CA 2.184 57.014 54.840 -0.017 0.000 0.753 142 L CB -0.577 41.430 42.059 -0.086 0.000 0.890 142 L HN 0.749 nan 8.230 nan 0.000 0.432 143 T N -0.552 114.064 114.554 0.104 0.000 2.788 143 T HA -0.149 4.201 4.350 0.000 0.000 0.268 143 T C 1.468 176.296 174.700 0.213 0.000 1.044 143 T CA 1.402 63.665 62.100 0.272 0.000 1.139 143 T CB -0.386 68.696 68.868 0.356 0.000 0.867 143 T HN 0.429 nan 8.240 nan 0.000 0.454 144 D N 0.911 121.365 120.400 0.090 0.000 2.117 144 D HA -0.067 4.573 4.640 0.000 0.000 0.197 144 D C 2.327 178.388 176.300 -0.398 0.000 0.987 144 D CA 1.219 55.184 54.000 -0.058 0.000 0.829 144 D CB -0.607 40.219 40.800 0.042 0.000 0.961 144 D HN 0.320 nan 8.370 nan 0.000 0.460 145 T N 0.397 114.856 114.554 -0.159 0.000 2.708 145 T HA -0.079 4.271 4.350 0.000 0.000 0.266 145 T C 2.236 176.977 174.700 0.069 0.000 1.037 145 T CA 0.757 62.829 62.100 -0.047 0.000 1.146 145 T CB -0.281 68.625 68.868 0.063 0.000 0.865 145 T HN -0.025 nan 8.240 nan 0.000 0.435 146 V N 1.624 121.631 119.914 0.156 0.000 2.427 146 V HA -0.089 4.031 4.120 0.000 0.000 0.248 146 V C 2.860 179.207 176.094 0.422 0.000 1.051 146 V CA 1.489 64.009 62.300 0.367 0.000 1.048 146 V CB -1.121 30.946 31.823 0.406 0.000 0.666 146 V HN 0.510 nan 8.190 nan 0.000 0.456 147 A N 0.805 123.733 122.820 0.181 0.000 1.972 147 A HA -0.193 4.127 4.320 0.000 0.000 0.219 147 A C 1.567 179.099 177.584 -0.086 0.000 1.169 147 A CA 1.899 53.821 52.037 -0.191 0.000 0.635 147 A CB -0.645 18.074 19.000 -0.469 0.000 0.810 147 A HN 0.911 nan 8.150 nan 0.000 0.446 148 H N -2.719 116.376 119.070 0.042 0.000 2.507 148 H HA 0.396 4.952 4.556 0.000 0.000 0.271 148 H C 0.579 175.820 175.328 -0.145 0.000 1.224 148 H CA -0.547 55.431 56.048 -0.117 0.000 1.000 148 H CB -1.563 28.105 29.762 -0.158 0.000 1.663 148 H HN 0.565 nan 8.280 nan 0.000 0.548 149 Y N 0.428 120.769 120.300 0.068 0.000 2.241 149 Y HA -0.147 4.403 4.550 0.000 0.000 0.286 149 Y C 1.552 177.374 175.900 -0.130 0.000 1.166 149 Y CA 0.920 59.034 58.100 0.023 0.000 1.203 149 Y CB -0.197 38.124 38.460 -0.232 0.000 0.977 149 Y HN 0.145 nan 8.280 nan 0.000 0.529 150 K N 0.941 120.846 120.400 -0.825 0.000 2.280 150 K HA -0.170 4.150 4.320 0.000 0.000 0.202 150 K C 2.056 178.445 176.600 -0.352 0.000 1.047 150 K CA 1.368 57.314 56.287 -0.569 0.000 0.942 150 K CB -0.184 31.966 32.500 -0.583 0.000 0.739 150 K HN 0.410 nan 8.250 nan 0.000 0.457 151 K N 0.380 120.507 120.400 -0.455 0.000 2.211 151 K HA -0.185 4.135 4.320 0.000 0.000 0.204 151 K C 0.888 177.206 176.600 -0.470 0.000 1.047 151 K CA 1.480 57.425 56.287 -0.570 0.000 0.935 151 K CB 0.054 32.014 32.500 -0.901 0.000 0.728 151 K HN 0.191 nan 8.250 nan 0.000 0.452 152 Y N 0.031 120.357 120.300 0.043 0.000 2.449 152 Y HA 0.254 4.804 4.550 0.000 0.000 0.254 152 Y C 0.503 176.483 175.900 0.133 0.000 1.140 152 Y CA -0.466 57.718 58.100 0.139 0.000 1.272 152 Y CB 0.237 38.823 38.460 0.210 0.000 1.114 152 Y HN -0.133 nan 8.280 nan 0.000 0.525 153 L N 2.990 124.287 121.223 0.124 0.000 2.452 153 L HA 0.123 4.463 4.340 0.000 0.000 0.267 153 L C -0.751 176.145 176.870 0.044 0.000 1.188 153 L CA -1.292 53.595 54.840 0.079 0.000 0.821 153 L CB 0.614 42.687 42.059 0.023 0.000 1.102 153 L HN -0.002 nan 8.230 nan 0.000 0.470 154 P HA -0.034 nan 4.420 nan 0.000 0.236 154 P C 0.329 177.625 177.300 -0.007 0.000 1.177 154 P CA 0.544 63.660 63.100 0.026 0.000 0.773 154 P CB 0.339 32.040 31.700 0.002 0.000 0.878 155 D N -0.844 119.515 120.400 -0.068 0.000 2.149 155 D HA -0.041 4.599 4.640 0.000 0.000 0.201 155 D C 0.175 176.190 176.300 -0.476 0.000 0.972 155 D CA 1.258 55.056 54.000 -0.337 0.000 0.835 155 D CB -0.207 40.260 40.800 -0.555 0.000 0.966 155 D HN 0.263 nan 8.370 nan 0.000 0.476 156 Y N -1.277 119.124 120.300 0.167 0.000 2.477 156 Y HA 0.432 4.983 4.550 0.001 0.000 0.347 156 Y C -0.917 175.148 175.900 0.276 0.000 0.981 156 Y CA -1.202 57.013 58.100 0.192 0.000 1.033 156 Y CB 1.741 40.300 38.460 0.164 0.000 1.245 156 Y HN -0.284 nan 8.280 nan 0.000 0.455 157 F N 5.985 126.124 119.950 0.315 0.000 2.577 157 F HA 0.505 5.033 4.527 0.000 0.000 0.344 157 F C -2.687 173.247 175.800 0.224 0.000 1.145 157 F CA -2.583 55.583 58.000 0.277 0.000 0.996 157 F CB 1.662 40.770 39.000 0.180 0.000 1.248 157 F HN 0.227 nan 8.300 nan 0.000 0.447 158 P HA 0.311 nan 4.420 nan 0.000 0.280 158 P C -1.249 176.310 177.300 0.432 0.000 1.244 158 P CA -0.014 63.292 63.100 0.344 0.000 0.784 158 P CB 2.003 33.810 31.700 0.178 0.000 0.913 159 L N 2.284 123.670 121.223 0.270 0.000 2.327 159 L HA 0.576 4.916 4.340 0.000 0.000 0.258 159 L C 0.594 177.464 176.870 -0.000 0.000 1.024 159 L CA -1.503 53.471 54.840 0.224 0.000 0.825 159 L CB 2.068 44.288 42.059 0.270 0.000 1.386 159 L HN 0.186 nan 8.230 nan 0.000 0.417 160 V N -3.176 116.601 119.914 -0.229 0.000 3.036 160 V HA 0.377 4.497 4.120 0.000 0.000 0.308 160 V C 0.212 176.288 176.094 -0.030 0.000 1.070 160 V CA -0.677 61.408 62.300 -0.359 0.000 1.056 160 V CB 0.860 32.093 31.823 -0.983 0.000 1.084 160 V HN 0.558 nan 8.190 nan 0.000 0.471 161 H N 2.972 122.031 119.070 -0.018 0.000 2.815 161 H HA 0.207 4.764 4.556 0.000 0.000 0.350 161 H C -1.899 173.509 175.328 0.132 0.000 1.080 161 H CA -0.787 55.328 56.048 0.112 0.000 1.433 161 H CB 1.588 31.401 29.762 0.084 0.000 1.432 161 H HN 0.571 nan 8.280 nan 0.000 0.592 162 P HA -0.031 nan 4.420 nan 0.000 0.254 162 P C -0.091 177.202 177.300 -0.013 0.000 1.631 162 P CA -0.121 62.838 63.100 -0.235 0.000 0.861 162 P CB -0.511 30.678 31.700 -0.852 0.000 1.663 163 S N -0.354 115.412 115.700 0.110 0.000 2.601 163 S HA 0.336 4.807 4.470 0.000 0.000 0.271 163 S C -1.585 173.057 174.600 0.070 0.000 1.305 163 S CA -1.134 57.111 58.200 0.075 0.000 1.022 163 S CB 0.738 63.971 63.200 0.055 0.000 0.940 163 S HN -0.120 nan 8.310 nan 0.000 0.525 164 P HA -0.036 nan 4.420 nan 0.000 0.217 164 P C 1.491 178.831 177.300 0.065 0.000 1.150 164 P CA 0.871 64.003 63.100 0.054 0.000 0.832 164 P CB 0.023 31.744 31.700 0.034 0.000 0.787 165 R N -0.257 120.275 120.500 0.053 0.000 2.193 165 R HA -0.060 4.280 4.340 0.000 0.000 0.229 165 R C 1.369 177.721 176.300 0.087 0.000 1.110 165 R CA 1.088 57.223 56.100 0.058 0.000 0.988 165 R CB -0.481 29.840 30.300 0.036 0.000 0.871 165 R HN 0.069 nan 8.270 nan 0.000 0.458 166 N N 0.436 119.194 118.700 0.097 0.000 2.461 166 N HA -0.065 4.675 4.740 0.000 0.000 0.188 166 N C 0.984 176.630 175.510 0.226 0.000 1.134 166 N CA 0.331 53.466 53.050 0.142 0.000 0.878 166 N CB 0.224 38.752 38.487 0.068 0.000 0.972 166 N HN 0.313 nan 8.380 nan 0.000 0.456 167 Q N 0.540 120.446 119.800 0.175 0.000 2.096 167 Q HA -0.049 4.291 4.340 0.000 0.000 0.204 167 Q C 1.989 178.085 176.000 0.160 0.000 0.982 167 Q CA 0.897 56.801 55.803 0.169 0.000 0.850 167 Q CB -0.037 28.772 28.738 0.119 0.000 0.901 167 Q HN 0.481 nan 8.270 nan 0.000 0.422 168 I N -0.755 119.905 120.570 0.148 0.000 2.315 168 I HA -0.192 3.978 4.170 0.000 0.000 0.248 168 I C 1.519 177.733 176.117 0.161 0.000 1.117 168 I CA 0.289 61.662 61.300 0.122 0.000 1.404 168 I CB -0.209 37.852 38.000 0.101 0.000 1.071 168 I HN 0.243 nan 8.210 nan 0.000 0.419 172 R N 1.087 121.429 120.500 -0.263 0.000 2.276 172 R HA 0.243 4.583 4.340 0.000 0.000 0.203 172 R C -0.281 175.508 176.300 -0.852 0.000 1.017 172 R CA 0.857 56.671 56.100 -0.478 0.000 1.010 172 R CB -0.518 29.487 30.300 -0.492 0.000 0.900 172 R HN 0.699 nan 8.270 nan 0.000 0.469 173 H N -0.426 118.228 119.070 -0.693 0.000 2.511 173 H HA 0.199 4.755 4.556 0.000 0.000 0.228 173 H C -1.830 172.908 175.328 -0.983 0.000 1.424 173 H CA -1.424 53.984 56.048 -1.066 0.000 1.321 173 H CB 1.036 29.642 29.762 -1.927 0.000 1.720 173 H HN -0.069 nan 8.280 nan 0.000 0.512 174 P HA -0.182 nan 4.420 nan 0.000 0.225 174 P C 1.459 178.698 177.300 -0.101 0.000 1.148 174 P CA 0.929 63.912 63.100 -0.195 0.000 0.779 174 P CB 0.002 31.658 31.700 -0.073 0.000 0.780 175 W N -1.343 119.981 121.300 0.041 0.000 2.421 175 W HA -0.138 4.522 4.660 0.000 0.000 0.270 175 W C 1.615 178.192 176.519 0.097 0.000 1.233 175 W CA -0.167 57.216 57.345 0.064 0.000 1.226 175 W CB -1.869 27.640 29.460 0.082 0.000 1.121 175 W HN -0.134 nan 8.180 nan 0.000 0.579 176 F N 2.664 122.387 119.950 -0.379 0.000 2.051 176 F HA -0.131 4.396 4.527 0.000 0.000 0.296 176 F C 2.390 178.082 175.800 -0.180 0.000 1.122 176 F CA 2.424 60.267 58.000 -0.262 0.000 1.201 176 F CB -0.655 38.070 39.000 -0.458 0.000 0.978 176 F HN -0.191 nan 8.300 nan 0.000 0.472 177 E N -0.193 119.867 120.200 -0.233 0.000 2.204 177 E HA -0.096 4.254 4.350 0.000 0.000 0.194 177 E C 2.152 178.642 176.600 -0.183 0.000 0.989 177 E CA 0.794 57.019 56.400 -0.291 0.000 0.824 177 E CB -0.273 29.370 29.700 -0.095 0.000 0.756 177 E HN 0.490 nan 8.360 nan 0.000 0.477 178 A N 0.311 123.089 122.820 -0.071 0.000 1.975 178 A HA -0.074 4.246 4.320 0.000 0.000 0.215 178 A C 2.030 179.620 177.584 0.010 0.000 1.170 178 A CA 0.888 52.921 52.037 -0.008 0.000 0.656 178 A CB 0.232 19.260 19.000 0.047 0.000 0.821 178 A HN 0.091 nan 8.150 nan 0.000 0.449 179 Q N -1.378 118.446 119.800 0.039 0.000 2.459 179 Q HA 0.114 4.454 4.340 0.000 0.000 0.260 179 Q C 1.776 177.799 176.000 0.038 0.000 0.828 179 Q CA 0.896 56.750 55.803 0.086 0.000 0.987 179 Q CB 0.591 29.439 28.738 0.184 0.000 1.216 179 Q HN 0.329 nan 8.270 nan 0.000 0.558 180 V N 0.749 120.634 119.914 -0.048 0.000 2.283 180 V HA -0.158 3.963 4.120 0.000 0.000 0.243 180 V C 2.422 178.277 176.094 -0.398 0.000 1.039 180 V CA 1.552 63.693 62.300 -0.265 0.000 1.016 180 V CB -0.535 31.164 31.823 -0.208 0.000 0.650 180 V HN 0.081 nan 8.190 nan 0.000 0.449 181 V N 0.462 119.983 119.914 -0.654 0.000 2.332 181 V HA -0.159 3.961 4.120 0.000 0.000 0.248 181 V C 0.066 175.974 176.094 -0.312 0.000 1.055 181 V CA 2.486 64.403 62.300 -0.639 0.000 1.038 181 V CB -1.814 29.491 31.823 -0.864 0.000 0.651 181 V HN 0.497 nan 8.190 nan 0.000 0.450 182 P HA -0.119 nan 4.420 nan 0.000 0.216 182 P C 1.293 178.571 177.300 -0.037 0.000 1.150 182 P CA 1.408 64.455 63.100 -0.088 0.000 0.837 182 P CB 0.002 31.675 31.700 -0.045 0.000 0.786 183 D N -1.088 119.313 120.400 0.002 0.000 2.117 183 D HA -0.111 4.529 4.640 0.000 0.000 0.198 183 D C 1.870 178.240 176.300 0.116 0.000 0.982 183 D CA 0.803 54.875 54.000 0.120 0.000 0.828 183 D CB -0.637 40.321 40.800 0.265 0.000 0.967 183 D HN -0.018 nan 8.370 nan 0.000 0.464 184 L N 1.643 122.831 121.223 -0.059 0.000 2.013 184 L HA -0.210 4.130 4.340 0.000 0.000 0.212 184 L C 2.037 178.819 176.870 -0.147 0.000 1.073 184 L CA 1.873 56.509 54.840 -0.341 0.000 0.753 184 L CB -0.340 41.283 42.059 -0.728 0.000 0.890 184 L HN -0.123 nan 8.230 nan 0.000 0.432 185 K N -0.860 119.476 120.400 -0.107 0.000 2.032 185 K HA -0.182 4.138 4.320 0.000 0.000 0.209 185 K C 2.077 178.674 176.600 -0.005 0.000 1.048 185 K CA 1.404 57.665 56.287 -0.043 0.000 0.927 185 K CB -0.146 32.334 32.500 -0.033 0.000 0.712 185 K HN 0.172 nan 8.250 nan 0.000 0.441 186 K N 0.920 121.327 120.400 0.012 0.000 2.097 186 K HA -0.025 4.295 4.320 0.000 0.000 0.205 186 K C 2.029 178.651 176.600 0.036 0.000 1.050 186 K CA 1.048 57.352 56.287 0.028 0.000 0.938 186 K CB -0.286 32.238 32.500 0.040 0.000 0.718 186 K HN 0.198 nan 8.250 nan 0.000 0.442 187 I N 0.538 121.145 120.570 0.061 0.000 2.252 187 I HA -0.230 3.940 4.170 0.000 0.000 0.245 187 I C 2.178 178.309 176.117 0.023 0.000 1.102 187 I CA 0.995 62.336 61.300 0.070 0.000 1.385 187 I CB -0.231 37.862 38.000 0.155 0.000 1.064 187 I HN 0.002 nan 8.210 nan 0.000 0.414 188 I N 0.340 120.916 120.570 0.010 0.000 2.226 188 I HA -0.332 3.838 4.170 0.000 0.000 0.245 188 I C 2.716 178.824 176.117 -0.016 0.000 1.100 188 I CA 1.443 62.741 61.300 -0.003 0.000 1.374 188 I CB -0.417 37.606 38.000 0.038 0.000 1.057 188 I HN 0.374 nan 8.210 nan 0.000 0.413 189 Q N 0.816 120.617 119.800 0.002 0.000 2.124 189 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 189 Q C 2.312 178.296 176.000 -0.028 0.000 0.977 189 Q CA 1.634 57.436 55.803 -0.002 0.000 0.850 189 Q CB -0.169 28.575 28.738 0.011 0.000 0.901 189 Q HN 0.470 nan 8.270 nan 0.000 0.429 190 Q N 0.648 120.433 119.800 -0.025 0.000 2.061 190 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 190 Q C 2.003 177.957 176.000 -0.076 0.000 0.984 190 Q CA 1.754 57.536 55.803 -0.036 0.000 0.846 190 Q CB -0.299 28.429 28.738 -0.017 0.000 0.902 190 Q HN 0.583 nan 8.270 nan 0.000 0.421 191 I N 0.761 121.274 120.570 -0.096 0.000 2.179 191 I HA -0.279 3.891 4.170 0.000 0.000 0.242 191 I C 2.232 178.185 176.117 -0.274 0.000 1.088 191 I CA 0.641 61.842 61.300 -0.165 0.000 1.357 191 I CB -0.282 37.617 38.000 -0.167 0.000 1.051 191 I HN 0.204 nan 8.210 nan 0.000 0.409 192 I N 0.966 121.377 120.570 -0.263 0.000 2.493 192 I HA -0.249 3.921 4.170 0.000 0.000 0.254 192 I C 2.459 178.424 176.117 -0.254 0.000 1.160 192 I CA 1.502 62.587 61.300 -0.359 0.000 1.445 192 I CB -1.312 36.607 38.000 -0.135 0.000 1.086 192 I HN 0.508 nan 8.210 nan 0.000 0.433 193 Q N 0.876 120.593 119.800 -0.137 0.000 2.360 193 Q HA 0.078 4.418 4.340 0.000 0.000 0.202 193 Q C 0.917 176.863 176.000 -0.090 0.000 0.915 193 Q CA 0.011 55.766 55.803 -0.081 0.000 0.943 193 Q CB -0.133 28.585 28.738 -0.033 0.000 1.064 193 Q HN 0.473 nan 8.270 nan 0.000 0.511 194 S N 0.127 115.748 115.700 -0.132 0.000 2.589 194 S HA 0.420 4.890 4.470 0.000 0.000 0.265 194 S C 0.133 174.676 174.600 -0.096 0.000 1.342 194 S CA 0.111 58.246 58.200 -0.107 0.000 1.005 194 S CB 1.288 64.418 63.200 -0.117 0.000 0.909 194 S HN 0.457 nan 8.310 nan 0.000 0.555 195 S N 0.000 115.662 115.700 -0.063 0.000 2.498 195 S HA 0.000 4.470 4.470 0.000 0.000 0.327 195 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 195 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517