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 2azn_1_F DATA FIRST_RESID 6 DATA SEQUENCE EKKPYIISNV GXTLDGKLAT INNDSRISCE EDLIRVHKIR ANVDGIXVGI DATA SEQUENCE GTVLKDDPRL TVHKIKSDRN PVRIVVDSKL RVPLNARVLN KDAKTIIATT DATA SEQUENCE EDTNEEKEKK IKILEDXGVE VVKCGRGKVD LKKLXDILYD KGIKSILLEG DATA SEQUENCE GGTLNWGXFK EGLVDEVSVY IAPKIFGGKE APTYVDGEGF KTVDECVKLE DATA SEQUENCE LKNFYRLGEG IVLEFKVKK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.474 176.600 -0.210 0.000 1.382 6 E CA 0.000 56.352 56.400 -0.079 0.000 0.976 6 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 7 K N 1.406 121.632 120.400 -0.291 0.000 2.444 7 K HA 0.149 4.469 4.320 -0.000 0.000 0.193 7 K C 0.640 176.762 176.600 -0.798 0.000 1.024 7 K CA 0.260 56.209 56.287 -0.563 0.000 1.077 7 K CB 0.158 32.465 32.500 -0.322 0.000 0.833 7 K HN 0.117 nan 8.250 nan 0.000 0.517 8 K N 0.929 121.080 120.400 -0.415 0.000 2.211 8 K HA 0.431 4.751 4.320 -0.000 0.000 0.237 8 K C -2.954 173.656 176.600 0.016 0.000 1.002 8 K CA -2.216 53.955 56.287 -0.193 0.000 0.885 8 K CB 0.840 33.287 32.500 -0.089 0.000 1.136 8 K HN -0.342 nan 8.250 nan 0.000 0.448 9 P HA 0.001 nan 4.420 nan 0.000 0.274 9 P C -1.439 175.957 177.300 0.160 0.000 1.231 9 P CA -0.232 63.002 63.100 0.224 0.000 0.790 9 P CB 0.177 31.976 31.700 0.164 0.000 0.951 10 Y N 2.370 122.712 120.300 0.070 0.000 2.402 10 Y HA 0.345 4.895 4.550 -0.000 0.000 0.333 10 Y C -0.167 175.748 175.900 0.026 0.000 1.076 10 Y CA 0.135 58.259 58.100 0.041 0.000 1.299 10 Y CB 0.139 38.627 38.460 0.045 0.000 1.197 10 Y HN 0.185 nan 8.280 nan 0.000 0.517 11 I N 8.181 128.506 120.570 -0.409 0.000 2.389 11 I HA 0.309 4.479 4.170 -0.000 0.000 0.288 11 I C -0.831 175.079 176.117 -0.345 0.000 0.999 11 I CA -0.583 60.548 61.300 -0.282 0.000 1.129 11 I CB 1.435 39.308 38.000 -0.211 0.000 1.288 11 I HN 0.494 nan 8.210 nan 0.000 0.444 12 I N 5.021 125.501 120.570 -0.150 0.000 2.339 12 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 12 I C 0.221 176.324 176.117 -0.023 0.000 0.994 12 I CA -0.345 60.920 61.300 -0.058 0.000 1.191 12 I CB 1.801 39.834 38.000 0.056 0.000 1.343 12 I HN 0.478 nan 8.210 nan 0.000 0.458 13 S N 7.316 123.023 115.700 0.013 0.000 2.429 13 S HA 0.338 4.808 4.470 -0.000 0.000 0.302 13 S C -0.630 174.041 174.600 0.119 0.000 1.115 13 S CA -0.608 57.632 58.200 0.067 0.000 1.095 13 S CB 0.547 63.817 63.200 0.116 0.000 0.987 13 S HN 0.733 nan 8.310 nan 0.000 0.474 14 N N 3.565 122.311 118.700 0.077 0.000 2.292 14 N HA 0.700 5.440 4.740 -0.000 0.000 0.303 14 N C -1.797 173.710 175.510 -0.005 0.000 1.140 14 N CA -0.477 52.595 53.050 0.036 0.000 0.788 14 N CB 2.117 40.621 38.487 0.028 0.000 1.361 14 N HN 0.511 nan 8.380 nan 0.000 0.489 15 V N 0.519 120.387 119.914 -0.076 0.000 3.225 15 V HA 0.748 4.868 4.120 -0.000 0.000 0.293 15 V C -0.461 175.598 176.094 -0.058 0.000 1.405 15 V CA -0.374 61.865 62.300 -0.102 0.000 1.038 15 V CB 1.801 33.448 31.823 -0.294 0.000 1.123 15 V HN 0.852 nan 8.190 nan 0.000 0.447 19 L N 1.240 122.340 121.223 -0.203 0.000 2.127 19 L HA 0.078 4.418 4.340 -0.000 0.000 0.211 19 L C 1.633 178.443 176.870 -0.100 0.000 1.089 19 L CA 2.602 57.359 54.840 -0.139 0.000 0.757 19 L CB -0.793 41.199 42.059 -0.111 0.000 0.899 19 L HN 0.866 nan 8.230 nan 0.000 0.434 20 D N -1.521 118.820 120.400 -0.099 0.000 2.352 20 D HA 0.127 4.767 4.640 -0.000 0.000 0.236 20 D C 1.425 177.703 176.300 -0.037 0.000 1.148 20 D CA 0.506 54.474 54.000 -0.053 0.000 0.844 20 D CB -0.623 40.163 40.800 -0.024 0.000 0.933 20 D HN 0.371 nan 8.370 nan 0.000 0.507 21 G N 0.704 109.473 108.800 -0.052 0.000 2.168 21 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 21 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 21 G C 0.123 175.033 174.900 0.016 0.000 0.997 21 G CA 0.087 45.183 45.100 -0.006 0.000 0.708 21 G HN 0.330 nan 8.290 nan 0.000 0.520 22 K N -0.127 120.256 120.400 -0.029 0.000 2.144 22 K HA 0.553 4.873 4.320 -0.000 0.000 0.270 22 K C 1.409 178.028 176.600 0.031 0.000 1.005 22 K CA -0.818 55.492 56.287 0.039 0.000 0.932 22 K CB 1.245 33.818 32.500 0.121 0.000 1.021 22 K HN 0.152 nan 8.250 nan 0.000 0.462 23 L N 0.447 121.740 121.223 0.116 0.000 2.554 23 L HA 0.230 4.570 4.340 -0.000 0.000 0.225 23 L C 0.542 177.531 176.870 0.197 0.000 1.104 23 L CA 0.042 54.956 54.840 0.123 0.000 0.866 23 L CB 0.207 42.343 42.059 0.128 0.000 1.047 23 L HN 0.704 nan 8.230 nan 0.000 0.468 24 A N -0.715 122.286 122.820 0.301 0.000 2.522 24 A HA 0.482 4.802 4.320 -0.000 0.000 0.291 24 A C -0.177 177.601 177.584 0.323 0.000 1.039 24 A CA -0.224 52.027 52.037 0.358 0.000 0.643 24 A CB 0.441 19.541 19.000 0.167 0.000 1.310 24 A HN 0.032 nan 8.150 nan 0.000 0.436 25 T N -1.045 113.484 114.554 -0.042 0.000 2.732 25 T HA 0.466 4.816 4.350 -0.000 0.000 0.287 25 T C 1.499 176.161 174.700 -0.063 0.000 0.993 25 T CA 0.201 62.158 62.100 -0.239 0.000 0.966 25 T CB -0.061 68.489 68.868 -0.531 0.000 1.047 25 T HN 1.490 nan 8.240 nan 0.000 0.527 26 I N -1.555 118.976 120.570 -0.064 0.000 2.916 26 I HA 0.085 4.255 4.170 -0.000 0.000 0.267 26 I C 1.216 177.311 176.117 -0.036 0.000 1.263 26 I CA 0.966 62.250 61.300 -0.027 0.000 1.471 26 I CB -0.796 37.190 38.000 -0.023 0.000 1.089 26 I HN 0.543 nan 8.210 nan 0.000 0.468 27 N N 1.792 120.453 118.700 -0.064 0.000 2.328 27 N HA 0.056 4.796 4.740 -0.000 0.000 0.247 27 N C -0.027 175.458 175.510 -0.041 0.000 1.165 27 N CA -0.148 52.871 53.050 -0.050 0.000 0.873 27 N CB 0.127 38.577 38.487 -0.062 0.000 1.125 27 N HN 0.275 nan 8.380 nan 0.000 0.513 28 N N 1.633 120.317 118.700 -0.027 0.000 2.714 28 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 28 N C -1.215 174.294 175.510 -0.002 0.000 1.117 28 N CA 0.591 53.642 53.050 0.000 0.000 0.719 28 N CB -0.908 37.585 38.487 0.011 0.000 1.081 28 N HN 0.341 nan 8.380 nan 0.000 0.557 29 D N -0.170 120.200 120.400 -0.050 0.000 2.339 29 D HA 0.293 4.933 4.640 -0.000 0.000 0.241 29 D C 0.127 176.447 176.300 0.032 0.000 1.183 29 D CA 0.142 54.116 54.000 -0.044 0.000 0.859 29 D CB 0.362 41.083 40.800 -0.131 0.000 1.067 29 D HN 0.322 nan 8.370 nan 0.000 0.484 30 S N 3.082 118.841 115.700 0.098 0.000 2.624 30 S HA 0.247 4.717 4.470 -0.000 0.000 0.246 30 S C 0.558 175.264 174.600 0.176 0.000 1.072 30 S CA -0.778 57.530 58.200 0.180 0.000 1.045 30 S CB -0.049 63.236 63.200 0.140 0.000 0.851 30 S HN 0.345 nan 8.310 nan 0.000 0.480 31 R N 1.200 121.803 120.500 0.172 0.000 3.247 31 R HA 0.391 4.731 4.340 -0.000 0.000 0.212 31 R C 0.271 176.686 176.300 0.190 0.000 1.604 31 R CA -0.031 56.157 56.100 0.146 0.000 1.279 31 R CB -0.392 29.974 30.300 0.111 0.000 1.277 31 R HN 0.520 nan 8.270 nan 0.000 0.669 32 I N -0.740 119.932 120.570 0.171 0.000 2.900 32 I HA -0.029 4.141 4.170 -0.000 0.000 0.251 32 I C 0.544 176.767 176.117 0.176 0.000 1.102 32 I CA 0.329 61.721 61.300 0.154 0.000 1.457 32 I CB 0.080 38.143 38.000 0.106 0.000 1.285 32 I HN 0.170 nan 8.210 nan 0.000 0.459 33 S N 1.826 117.600 115.700 0.124 0.000 2.562 33 S HA 0.120 4.590 4.470 -0.000 0.000 0.281 33 S C 0.196 174.765 174.600 -0.050 0.000 1.333 33 S CA -0.817 57.371 58.200 -0.020 0.000 1.052 33 S CB 0.622 63.744 63.200 -0.129 0.000 0.884 33 S HN 0.456 nan 8.310 nan 0.000 0.506 34 C N 2.270 121.485 119.300 -0.142 0.000 2.590 34 C HA 0.505 4.965 4.460 -0.000 0.000 0.354 34 C C 2.061 176.996 174.990 -0.091 0.000 1.622 34 C CA -0.571 58.410 59.018 -0.062 0.000 2.050 34 C CB -0.306 27.422 27.740 -0.021 0.000 1.960 34 C HN 0.911 nan 8.230 nan 0.000 0.550 35 E N 0.501 120.674 120.200 -0.044 0.000 2.072 35 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 35 E C 1.890 178.459 176.600 -0.051 0.000 0.985 35 E CA 1.807 58.187 56.400 -0.033 0.000 0.801 35 E CB -0.344 29.350 29.700 -0.011 0.000 0.750 35 E HN 0.751 nan 8.360 nan 0.000 0.452 36 E N 0.433 120.600 120.200 -0.054 0.000 2.085 36 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 36 E C 1.730 178.278 176.600 -0.087 0.000 0.994 36 E CA 1.552 57.925 56.400 -0.043 0.000 0.801 36 E CB -0.297 29.398 29.700 -0.008 0.000 0.743 36 E HN 0.343 nan 8.360 nan 0.000 0.453 37 D N -0.161 120.102 120.400 -0.228 0.000 2.144 37 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 37 D C 1.716 177.922 176.300 -0.158 0.000 0.978 37 D CA 0.754 54.562 54.000 -0.320 0.000 0.833 37 D CB -0.018 40.282 40.800 -0.834 0.000 0.961 37 D HN 0.108 nan 8.370 nan 0.000 0.470 38 L N -0.198 120.963 121.223 -0.103 0.000 2.083 38 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 38 L C 2.213 179.143 176.870 0.099 0.000 1.083 38 L CA 0.414 55.264 54.840 0.018 0.000 0.752 38 L CB -0.314 41.776 42.059 0.051 0.000 0.899 38 L HN 0.135 nan 8.230 nan 0.000 0.433 39 I N -0.313 120.277 120.570 0.033 0.000 2.179 39 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 39 I C 2.736 178.884 176.117 0.051 0.000 1.088 39 I CA 1.351 62.674 61.300 0.039 0.000 1.357 39 I CB -0.592 37.411 38.000 0.005 0.000 1.051 39 I HN 0.158 nan 8.210 nan 0.000 0.409 40 R N 0.418 120.933 120.500 0.025 0.000 2.083 40 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 40 R C 2.243 178.556 176.300 0.022 0.000 1.137 40 R CA 1.935 58.056 56.100 0.035 0.000 0.951 40 R CB -0.321 30.008 30.300 0.048 0.000 0.851 40 R HN 0.219 nan 8.270 nan 0.000 0.434 41 V N 0.518 120.425 119.914 -0.012 0.000 2.343 41 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 41 V C 2.290 178.309 176.094 -0.125 0.000 1.051 41 V CA 1.902 64.158 62.300 -0.073 0.000 1.036 41 V CB -0.777 30.967 31.823 -0.132 0.000 0.654 41 V HN 0.475 nan 8.190 nan 0.000 0.451 42 H N 0.317 119.345 119.070 -0.070 0.000 2.423 42 H HA -0.072 4.484 4.556 -0.000 0.000 0.297 42 H C 2.361 177.660 175.328 -0.048 0.000 1.075 42 H CA 1.324 57.320 56.048 -0.088 0.000 1.342 42 H CB 0.117 29.797 29.762 -0.137 0.000 1.395 42 H HN 0.464 nan 8.280 nan 0.000 0.530 43 K N 0.389 120.830 120.400 0.068 0.000 2.097 43 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 43 K C 2.240 178.855 176.600 0.026 0.000 1.050 43 K CA 0.834 57.146 56.287 0.042 0.000 0.938 43 K CB 0.119 32.639 32.500 0.034 0.000 0.718 43 K HN 0.223 nan 8.250 nan 0.000 0.442 44 I N 0.712 121.291 120.570 0.015 0.000 2.252 44 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 44 I C 2.340 178.458 176.117 0.002 0.000 1.102 44 I CA 1.106 62.415 61.300 0.016 0.000 1.385 44 I CB -0.262 37.748 38.000 0.017 0.000 1.064 44 I HN 0.114 nan 8.210 nan 0.000 0.414 45 R N 0.969 121.450 120.500 -0.032 0.000 2.105 45 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 45 R C 2.355 178.656 176.300 0.002 0.000 1.135 45 R CA 1.484 57.561 56.100 -0.038 0.000 0.967 45 R CB -0.431 29.805 30.300 -0.106 0.000 0.861 45 R HN 0.360 nan 8.270 nan 0.000 0.442 46 A N 0.901 123.731 122.820 0.017 0.000 2.121 46 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 46 A C 1.337 178.933 177.584 0.020 0.000 1.154 46 A CA 0.991 53.044 52.037 0.026 0.000 0.679 46 A CB -0.062 18.957 19.000 0.032 0.000 0.795 46 A HN 0.236 nan 8.150 nan 0.000 0.458 47 N N -0.274 118.438 118.700 0.020 0.000 2.203 47 N HA 0.137 4.877 4.740 -0.000 0.000 0.207 47 N C 0.026 175.552 175.510 0.026 0.000 1.130 47 N CA 0.722 53.784 53.050 0.021 0.000 0.861 47 N CB 1.074 39.575 38.487 0.022 0.000 1.005 47 N HN 0.432 nan 8.380 nan 0.000 0.507 48 V N -2.426 117.505 119.914 0.027 0.000 3.019 48 V HA 0.491 4.611 4.120 -0.000 0.000 0.317 48 V C 0.615 176.724 176.094 0.025 0.000 1.094 48 V CA -0.679 61.643 62.300 0.036 0.000 1.000 48 V CB 1.982 33.831 31.823 0.042 0.000 1.060 48 V HN -0.259 nan 8.190 nan 0.000 0.443 49 D N 1.545 121.961 120.400 0.027 0.000 2.234 49 D HA 0.280 4.920 4.640 -0.000 0.000 0.205 49 D C 0.773 177.081 176.300 0.014 0.000 0.962 49 D CA 1.856 55.865 54.000 0.015 0.000 0.855 49 D CB 0.389 41.194 40.800 0.008 0.000 0.951 49 D HN 0.992 nan 8.370 nan 0.000 0.500 50 G N -0.661 108.150 108.800 0.019 0.000 2.704 50 G HA2 0.631 4.591 3.960 -0.000 0.000 0.293 50 G HA3 0.631 4.591 3.960 -0.000 0.000 0.293 50 G C -0.950 173.956 174.900 0.011 0.000 1.421 50 G CA -0.615 44.494 45.100 0.014 0.000 0.870 50 G HN -0.030 nan 8.290 nan 0.000 0.492 54 G N 2.067 110.882 108.800 0.024 0.000 2.476 54 G HA2 0.501 4.461 3.960 -0.000 0.000 0.286 54 G HA3 0.501 4.461 3.960 -0.000 0.000 0.286 54 G C 0.584 175.500 174.900 0.026 0.000 1.177 54 G CA 0.107 45.222 45.100 0.024 0.000 0.870 54 G HN 1.086 nan 8.290 nan 0.000 0.528 55 I N 1.667 122.250 120.570 0.023 0.000 2.264 55 I HA -0.095 4.075 4.170 -0.000 0.000 0.248 55 I C 2.575 178.707 176.117 0.025 0.000 1.111 55 I CA 2.316 63.629 61.300 0.022 0.000 1.382 55 I CB -0.529 37.482 38.000 0.018 0.000 1.060 55 I HN 0.516 nan 8.210 nan 0.000 0.418 56 G N -0.970 107.847 108.800 0.029 0.000 2.469 56 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 56 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 56 G C 1.605 176.525 174.900 0.034 0.000 1.150 56 G CA 1.476 46.594 45.100 0.031 0.000 0.763 56 G HN 0.426 nan 8.290 nan 0.000 0.561 57 T N 0.423 115.000 114.554 0.038 0.000 2.821 57 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 57 T C 2.557 177.278 174.700 0.036 0.000 1.046 57 T CA 1.007 63.132 62.100 0.042 0.000 1.139 57 T CB -0.135 68.760 68.868 0.046 0.000 0.871 57 T HN 0.070 nan 8.240 nan 0.000 0.454 58 V N 1.558 121.490 119.914 0.031 0.000 2.343 58 V HA -0.100 4.020 4.120 -0.000 0.000 0.247 58 V C 2.457 178.566 176.094 0.025 0.000 1.051 58 V CA 1.415 63.731 62.300 0.027 0.000 1.036 58 V CB -0.597 31.240 31.823 0.023 0.000 0.654 58 V HN 0.444 nan 8.190 nan 0.000 0.451 59 L N -0.597 120.640 121.223 0.023 0.000 2.083 59 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 59 L C 2.526 179.408 176.870 0.021 0.000 1.083 59 L CA 1.739 56.591 54.840 0.020 0.000 0.752 59 L CB -0.475 41.595 42.059 0.018 0.000 0.899 59 L HN 0.306 nan 8.230 nan 0.000 0.433 60 K N -0.851 119.565 120.400 0.025 0.000 2.211 60 K HA -0.046 4.274 4.320 -0.000 0.000 0.201 60 K C 0.913 177.531 176.600 0.029 0.000 1.052 60 K CA 0.829 57.132 56.287 0.026 0.000 0.973 60 K CB 0.210 32.728 32.500 0.031 0.000 0.766 60 K HN 0.210 nan 8.250 nan 0.000 0.466 61 D N -0.138 120.282 120.400 0.033 0.000 2.479 61 D HA -0.055 4.585 4.640 -0.000 0.000 0.221 61 D C -0.480 175.840 176.300 0.034 0.000 1.104 61 D CA 0.215 54.237 54.000 0.037 0.000 0.849 61 D CB 0.227 41.055 40.800 0.046 0.000 1.072 61 D HN 0.011 nan 8.370 nan 0.000 0.502 62 D N 1.136 121.554 120.400 0.030 0.000 2.735 62 D HA -0.123 4.517 4.640 -0.000 0.000 0.235 62 D C -2.352 173.968 176.300 0.033 0.000 1.175 62 D CA 0.173 54.189 54.000 0.027 0.000 0.683 62 D CB -0.201 40.611 40.800 0.020 0.000 1.008 62 D HN 0.166 nan 8.370 nan 0.000 0.416 63 P HA 0.158 nan 4.420 nan 0.000 0.276 63 P C 0.428 177.761 177.300 0.055 0.000 1.252 63 P CA -0.366 62.767 63.100 0.055 0.000 0.802 63 P CB 0.878 32.612 31.700 0.057 0.000 1.035 64 R N 0.430 120.978 120.500 0.080 0.000 2.128 64 R HA 0.263 4.603 4.340 -0.000 0.000 0.211 64 R C 0.670 177.026 176.300 0.094 0.000 1.067 64 R CA -0.000 56.146 56.100 0.078 0.000 1.010 64 R CB -0.430 29.920 30.300 0.083 0.000 0.922 64 R HN 0.375 nan 8.270 nan 0.000 0.457 65 L N 2.396 123.689 121.223 0.117 0.000 3.608 65 L HA -0.206 4.134 4.340 -0.000 0.000 0.422 65 L C -0.488 176.435 176.870 0.088 0.000 1.260 65 L CA 0.615 55.499 54.840 0.075 0.000 0.889 65 L CB -2.222 39.862 42.059 0.041 0.000 1.821 65 L HN 0.433 nan 8.230 nan 0.000 0.884 66 T N -4.196 110.466 114.554 0.180 0.000 2.907 66 T HA 0.713 5.063 4.350 -0.000 0.000 0.290 66 T C 0.032 174.874 174.700 0.236 0.000 1.066 66 T CA -0.861 61.354 62.100 0.192 0.000 1.012 66 T CB 2.587 71.584 68.868 0.214 0.000 1.184 66 T HN -0.073 nan 8.240 nan 0.000 0.522 67 V N 3.424 123.451 119.914 0.187 0.000 2.427 67 V HA 0.317 4.437 4.120 -0.000 0.000 0.268 67 V C 1.047 177.244 176.094 0.172 0.000 1.046 67 V CA -0.073 62.355 62.300 0.213 0.000 0.970 67 V CB -0.459 31.436 31.823 0.120 0.000 1.001 67 V HN 1.172 nan 8.190 nan 0.000 0.476 68 H N 2.782 121.868 119.070 0.025 0.000 3.854 68 H HA 0.247 4.803 4.556 -0.000 0.000 0.264 68 H C 0.720 175.853 175.328 -0.325 0.000 1.170 68 H CA -0.427 55.535 56.048 -0.144 0.000 1.167 68 H CB 0.393 30.122 29.762 -0.056 0.000 1.558 68 H HN 0.498 nan 8.280 nan 0.000 0.751 69 K N 1.681 121.594 120.400 -0.811 0.000 2.458 69 K HA 0.250 4.570 4.320 -0.000 0.000 0.194 69 K C 0.869 177.332 176.600 -0.228 0.000 1.024 69 K CA 0.434 56.436 56.287 -0.475 0.000 1.108 69 K CB 0.702 32.835 32.500 -0.612 0.000 0.846 69 K HN 0.462 nan 8.250 nan 0.000 0.518 70 I N -3.764 116.705 120.570 -0.168 0.000 3.784 70 I HA 0.399 4.569 4.170 -0.000 0.000 0.282 70 I C -1.464 174.633 176.117 -0.033 0.000 1.135 70 I CA -1.390 59.870 61.300 -0.067 0.000 1.237 70 I CB 0.902 38.882 38.000 -0.034 0.000 1.324 70 I HN -0.428 nan 8.210 nan 0.000 0.437 71 K N 2.275 122.668 120.400 -0.012 0.000 2.268 71 K HA 0.446 4.766 4.320 -0.000 0.000 0.276 71 K C -0.698 175.908 176.600 0.010 0.000 1.080 71 K CA -0.206 56.081 56.287 -0.000 0.000 0.910 71 K CB 1.063 33.562 32.500 -0.001 0.000 1.163 71 K HN 0.664 nan 8.250 nan 0.000 0.465 72 S N 0.941 116.653 115.700 0.019 0.000 2.549 72 S HA 0.479 4.949 4.470 -0.000 0.000 0.297 72 S C -0.273 174.342 174.600 0.024 0.000 1.115 72 S CA -0.686 57.532 58.200 0.030 0.000 1.059 72 S CB 1.775 65.005 63.200 0.050 0.000 1.046 72 S HN 0.406 nan 8.310 nan 0.000 0.506 73 D N 0.721 121.135 120.400 0.023 0.000 3.161 73 D HA 0.250 4.890 4.640 -0.000 0.000 0.287 73 D C 0.220 176.532 176.300 0.020 0.000 1.343 73 D CA 0.390 54.401 54.000 0.017 0.000 1.070 73 D CB 0.080 40.888 40.800 0.012 0.000 1.188 73 D HN 0.497 nan 8.370 nan 0.000 0.409 74 R N 0.784 121.296 120.500 0.020 0.000 2.562 74 R HA 0.406 4.746 4.340 -0.000 0.000 0.298 74 R C -0.912 175.404 176.300 0.027 0.000 0.961 74 R CA -0.611 55.501 56.100 0.020 0.000 0.881 74 R CB 1.421 31.729 30.300 0.013 0.000 1.159 74 R HN 0.005 nan 8.270 nan 0.000 0.450 75 N N 3.755 122.474 118.700 0.031 0.000 2.498 75 N HA 0.324 5.064 4.740 -0.000 0.000 0.287 75 N C -2.277 173.249 175.510 0.028 0.000 1.097 75 N CA -1.276 51.797 53.050 0.038 0.000 0.973 75 N CB 1.376 39.893 38.487 0.050 0.000 1.153 75 N HN 0.404 nan 8.380 nan 0.000 0.472 76 P HA 0.094 nan 4.420 nan 0.000 0.274 76 P C -0.226 177.085 177.300 0.017 0.000 1.237 76 P CA -0.319 62.792 63.100 0.018 0.000 0.793 76 P CB 0.808 32.517 31.700 0.016 0.000 0.977 77 V N 2.645 122.567 119.914 0.012 0.000 2.655 77 V HA 0.031 4.151 4.120 -0.000 0.000 0.300 77 V C 1.125 177.227 176.094 0.013 0.000 1.044 77 V CA 0.266 62.573 62.300 0.012 0.000 1.095 77 V CB -0.550 31.277 31.823 0.007 0.000 0.952 77 V HN 0.503 nan 8.190 nan 0.000 0.485 78 R N 4.531 125.040 120.500 0.015 0.000 2.312 78 R HA 0.693 5.033 4.340 -0.000 0.000 0.311 78 R C -0.868 175.439 176.300 0.012 0.000 1.004 78 R CA -0.231 55.878 56.100 0.016 0.000 0.902 78 R CB 1.085 31.398 30.300 0.021 0.000 1.073 78 R HN 0.610 nan 8.270 nan 0.000 0.457 79 I N 2.538 123.114 120.570 0.010 0.000 2.436 79 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 79 I C -0.781 175.341 176.117 0.008 0.000 1.010 79 I CA -1.045 60.260 61.300 0.008 0.000 1.098 79 I CB 2.110 40.113 38.000 0.005 0.000 1.266 79 I HN 0.213 nan 8.210 nan 0.000 0.434 80 V N 6.782 126.702 119.914 0.009 0.000 2.409 80 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 80 V C -0.051 176.048 176.094 0.008 0.000 1.020 80 V CA -0.795 61.511 62.300 0.010 0.000 0.848 80 V CB 1.953 33.783 31.823 0.013 0.000 0.990 80 V HN 0.393 nan 8.190 nan 0.000 0.430 81 V N 4.033 123.951 119.914 0.007 0.000 2.389 81 V HA 0.357 4.477 4.120 -0.000 0.000 0.264 81 V C -0.192 175.908 176.094 0.009 0.000 1.049 81 V CA 0.069 62.372 62.300 0.005 0.000 0.932 81 V CB 1.140 32.964 31.823 0.000 0.000 1.011 81 V HN 0.923 nan 8.190 nan 0.000 0.475 82 D N 3.244 123.649 120.400 0.009 0.000 2.346 82 D HA 0.276 4.916 4.640 -0.000 0.000 0.255 82 D C 0.986 177.292 176.300 0.009 0.000 1.276 82 D CA -0.203 53.803 54.000 0.010 0.000 0.941 82 D CB 1.786 42.593 40.800 0.011 0.000 1.199 82 D HN 0.315 nan 8.370 nan 0.000 0.537 83 S N 2.292 117.998 115.700 0.010 0.000 2.368 83 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 83 S C 1.320 175.925 174.600 0.008 0.000 1.044 83 S CA 1.263 59.469 58.200 0.009 0.000 1.062 83 S CB 0.114 63.321 63.200 0.011 0.000 0.931 83 S HN 0.518 nan 8.310 nan 0.000 0.440 84 K N 0.826 121.231 120.400 0.009 0.000 2.397 84 K HA 0.344 4.664 4.320 -0.000 0.000 0.202 84 K C -0.108 176.497 176.600 0.007 0.000 1.022 84 K CA -0.165 56.126 56.287 0.008 0.000 1.141 84 K CB 0.253 32.757 32.500 0.008 0.000 0.857 84 K HN 0.153 nan 8.250 nan 0.000 0.514 85 L N 1.616 122.844 121.223 0.008 0.000 3.601 85 L HA -0.285 4.055 4.340 -0.000 0.000 0.469 85 L C 0.214 177.089 176.870 0.008 0.000 1.294 85 L CA 0.351 55.196 54.840 0.008 0.000 0.829 85 L CB -0.691 41.372 42.059 0.007 0.000 1.628 85 L HN 0.344 nan 8.230 nan 0.000 0.868 86 R N -0.378 120.128 120.500 0.009 0.000 2.317 86 R HA 0.140 4.480 4.340 -0.000 0.000 0.208 86 R C 0.688 176.994 176.300 0.010 0.000 0.914 86 R CA 0.057 56.162 56.100 0.009 0.000 1.060 86 R CB 0.536 30.841 30.300 0.010 0.000 1.015 86 R HN 0.292 nan 8.270 nan 0.000 0.498 87 V N 3.497 123.418 119.914 0.010 0.000 2.509 87 V HA 0.041 4.161 4.120 -0.000 0.000 0.297 87 V C -2.197 173.903 176.094 0.010 0.000 1.014 87 V CA -1.648 60.658 62.300 0.011 0.000 1.127 87 V CB 0.522 32.352 31.823 0.011 0.000 0.925 87 V HN 0.073 nan 8.190 nan 0.000 0.480 88 P HA 0.077 nan 4.420 nan 0.000 0.264 88 P C 0.908 178.213 177.300 0.008 0.000 1.193 88 P CA 0.169 63.274 63.100 0.009 0.000 0.763 88 P CB 0.494 32.199 31.700 0.009 0.000 0.810 89 L N 2.233 123.460 121.223 0.007 0.000 2.261 89 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 89 L C 1.616 178.489 176.870 0.006 0.000 1.114 89 L CA 1.356 56.200 54.840 0.006 0.000 0.777 89 L CB -0.582 41.480 42.059 0.005 0.000 0.910 89 L HN 0.530 nan 8.230 nan 0.000 0.440 90 N N -0.116 118.588 118.700 0.006 0.000 2.238 90 N HA 0.092 4.832 4.740 -0.000 0.000 0.222 90 N C 0.231 175.745 175.510 0.007 0.000 1.133 90 N CA 0.019 53.072 53.050 0.006 0.000 0.854 90 N CB 0.049 38.539 38.487 0.004 0.000 1.041 90 N HN 0.034 nan 8.380 nan 0.000 0.510 91 A N 1.038 123.863 122.820 0.009 0.000 2.462 91 A HA 0.233 4.553 4.320 -0.000 0.000 0.243 91 A C 1.255 178.845 177.584 0.011 0.000 1.076 91 A CA -0.463 51.581 52.037 0.011 0.000 0.773 91 A CB 0.459 19.467 19.000 0.013 0.000 1.010 91 A HN 0.315 nan 8.150 nan 0.000 0.493 92 R N 1.658 122.166 120.500 0.012 0.000 2.152 92 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 92 R C 1.632 177.942 176.300 0.017 0.000 1.117 92 R CA 1.262 57.369 56.100 0.012 0.000 0.981 92 R CB -0.359 29.948 30.300 0.010 0.000 0.870 92 R HN 0.601 nan 8.270 nan 0.000 0.451 93 V N 1.330 121.256 119.914 0.021 0.000 3.026 93 V HA -0.110 4.010 4.120 -0.000 0.000 0.265 93 V C 1.453 177.559 176.094 0.019 0.000 1.121 93 V CA 1.378 63.692 62.300 0.024 0.000 1.142 93 V CB -0.145 31.693 31.823 0.024 0.000 0.730 93 V HN 0.283 nan 8.190 nan 0.000 0.503 94 L N 0.668 121.900 121.223 0.015 0.000 2.640 94 L HA 0.204 4.544 4.340 -0.000 0.000 0.230 94 L C 1.151 178.028 176.870 0.011 0.000 1.123 94 L CA -0.199 54.648 54.840 0.012 0.000 0.900 94 L CB -0.503 41.562 42.059 0.010 0.000 1.146 94 L HN 0.516 nan 8.230 nan 0.000 0.484 95 N N 0.607 119.313 118.700 0.011 0.000 2.262 95 N HA -0.061 4.679 4.740 -0.000 0.000 0.260 95 N C 0.384 175.901 175.510 0.010 0.000 1.305 95 N CA 0.109 53.164 53.050 0.009 0.000 0.913 95 N CB 0.336 38.827 38.487 0.006 0.000 1.116 95 N HN -0.081 nan 8.380 nan 0.000 0.512 96 K N -1.339 119.066 120.400 0.009 0.000 2.410 96 K HA 0.104 4.424 4.320 -0.000 0.000 0.200 96 K C -0.169 176.439 176.600 0.013 0.000 1.023 96 K CA -0.102 56.191 56.287 0.010 0.000 1.149 96 K CB 0.194 32.698 32.500 0.007 0.000 0.859 96 K HN 0.430 nan 8.250 nan 0.000 0.514 97 D N 1.272 121.682 120.400 0.017 0.000 2.310 97 D HA -0.061 4.579 4.640 -0.000 0.000 0.212 97 D C 0.511 176.829 176.300 0.029 0.000 0.965 97 D CA 0.660 54.674 54.000 0.023 0.000 0.879 97 D CB 0.330 41.149 40.800 0.031 0.000 0.921 97 D HN 0.274 nan 8.370 nan 0.000 0.510 98 A N -0.551 122.285 122.820 0.025 0.000 2.564 98 A HA 0.461 4.781 4.320 -0.000 0.000 0.291 98 A C -1.083 176.512 177.584 0.019 0.000 1.102 98 A CA -0.793 51.259 52.037 0.025 0.000 0.660 98 A CB 1.283 20.303 19.000 0.033 0.000 1.283 98 A HN -0.126 nan 8.150 nan 0.000 0.430 99 K N 0.337 120.747 120.400 0.016 0.000 2.270 99 K HA 0.661 4.981 4.320 -0.000 0.000 0.276 99 K C -0.631 175.977 176.600 0.013 0.000 1.023 99 K CA 0.679 56.973 56.287 0.012 0.000 0.955 99 K CB 0.592 33.097 32.500 0.008 0.000 0.975 99 K HN 0.661 nan 8.250 nan 0.000 0.471 100 T N 4.141 118.702 114.554 0.011 0.000 2.916 100 T HA 0.554 4.904 4.350 -0.000 0.000 0.298 100 T C -0.620 174.085 174.700 0.009 0.000 1.031 100 T CA -0.594 61.513 62.100 0.012 0.000 0.993 100 T CB 0.644 69.520 68.868 0.013 0.000 1.045 100 T HN 0.445 nan 8.240 nan 0.000 0.454 101 I N 3.442 124.018 120.570 0.009 0.000 2.466 101 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 101 I C -0.851 175.271 176.117 0.008 0.000 1.026 101 I CA -1.012 60.293 61.300 0.008 0.000 1.078 101 I CB 1.741 39.745 38.000 0.007 0.000 1.249 101 I HN 0.368 nan 8.210 nan 0.000 0.429 102 I N 5.377 125.952 120.570 0.008 0.000 2.330 102 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 102 I C 0.411 176.532 176.117 0.007 0.000 1.001 102 I CA -0.500 60.805 61.300 0.008 0.000 1.193 102 I CB 1.462 39.467 38.000 0.008 0.000 1.345 102 I HN 0.539 nan 8.210 nan 0.000 0.461 103 A N 5.060 127.883 122.820 0.006 0.000 2.269 103 A HA 0.637 4.957 4.320 -0.000 0.000 0.302 103 A C 0.209 177.796 177.584 0.005 0.000 1.266 103 A CA -0.217 51.823 52.037 0.004 0.000 0.894 103 A CB 0.723 19.724 19.000 0.002 0.000 1.147 103 A HN 0.728 nan 8.150 nan 0.000 0.537 104 T N 0.698 115.255 114.554 0.005 0.000 2.858 104 T HA 0.716 5.066 4.350 -0.000 0.000 0.285 104 T C 0.586 175.288 174.700 0.004 0.000 1.052 104 T CA 0.282 62.385 62.100 0.005 0.000 1.009 104 T CB 1.167 70.039 68.868 0.006 0.000 1.241 104 T HN 1.009 nan 8.240 nan 0.000 0.542 105 T N -0.370 114.187 114.554 0.005 0.000 2.847 105 T HA 0.421 4.771 4.350 -0.000 0.000 0.279 105 T C 0.854 175.556 174.700 0.004 0.000 0.984 105 T CA -0.403 61.700 62.100 0.004 0.000 0.988 105 T CB 0.603 69.474 68.868 0.005 0.000 1.040 105 T HN 0.669 nan 8.240 nan 0.000 0.528 106 E N 0.045 120.247 120.200 0.004 0.000 2.481 106 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 106 E C -0.162 176.440 176.600 0.004 0.000 1.047 106 E CA -0.039 56.363 56.400 0.004 0.000 0.867 106 E CB 0.081 29.783 29.700 0.003 0.000 0.858 106 E HN 0.592 nan 8.360 nan 0.000 0.513 107 D N 1.283 121.685 120.400 0.004 0.000 2.423 107 D HA 0.068 4.708 4.640 -0.000 0.000 0.238 107 D C 0.090 176.392 176.300 0.004 0.000 1.142 107 D CA 0.843 54.845 54.000 0.004 0.000 0.884 107 D CB 1.351 42.154 40.800 0.004 0.000 1.199 107 D HN -0.149 nan 8.370 nan 0.000 0.438 108 T N 1.383 115.940 114.554 0.004 0.000 2.843 108 T HA 0.513 4.863 4.350 -0.000 0.000 0.302 108 T C -0.698 174.004 174.700 0.003 0.000 1.232 108 T CA -0.988 61.114 62.100 0.004 0.000 1.009 108 T CB 1.949 70.819 68.868 0.003 0.000 1.254 108 T HN 0.600 nan 8.240 nan 0.000 0.504 109 N N 0.241 118.943 118.700 0.003 0.000 2.823 109 N HA 0.245 4.985 4.740 -0.000 0.000 0.251 109 N C 0.224 175.736 175.510 0.003 0.000 1.392 109 N CA -0.637 52.415 53.050 0.003 0.000 0.864 109 N CB 1.668 40.157 38.487 0.003 0.000 1.481 109 N HN 0.526 nan 8.380 nan 0.000 0.508 110 E N 0.644 120.845 120.200 0.003 0.000 2.097 110 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 110 E C 1.008 177.609 176.600 0.003 0.000 1.000 110 E CA 1.867 58.268 56.400 0.003 0.000 0.804 110 E CB 0.082 29.784 29.700 0.002 0.000 0.740 110 E HN 0.633 nan 8.360 nan 0.000 0.454 111 E N 0.434 120.636 120.200 0.003 0.000 2.072 111 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 111 E C 1.969 178.571 176.600 0.003 0.000 0.985 111 E CA 1.014 57.416 56.400 0.003 0.000 0.801 111 E CB 0.082 29.783 29.700 0.003 0.000 0.750 111 E HN 0.031 nan 8.360 nan 0.000 0.452 112 K N 0.506 120.908 120.400 0.004 0.000 2.057 112 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 112 K C 1.823 178.425 176.600 0.004 0.000 1.049 112 K CA 1.279 57.568 56.287 0.004 0.000 0.931 112 K CB 0.158 32.660 32.500 0.004 0.000 0.714 112 K HN -0.028 nan 8.250 nan 0.000 0.440 113 E N 1.054 121.256 120.200 0.004 0.000 2.110 113 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 113 E C 1.844 178.446 176.600 0.003 0.000 0.988 113 E CA 1.216 57.618 56.400 0.003 0.000 0.804 113 E CB 0.012 29.714 29.700 0.003 0.000 0.745 113 E HN 0.363 nan 8.360 nan 0.000 0.458 114 K N 0.701 121.103 120.400 0.003 0.000 2.025 114 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 114 K C 2.234 178.837 176.600 0.003 0.000 1.049 114 K CA 1.137 57.425 56.287 0.003 0.000 0.933 114 K CB -0.108 32.394 32.500 0.003 0.000 0.714 114 K HN -0.053 nan 8.250 nan 0.000 0.438 115 K N 1.351 121.753 120.400 0.004 0.000 2.097 115 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 115 K C 1.964 178.566 176.600 0.004 0.000 1.049 115 K CA 1.112 57.402 56.287 0.004 0.000 0.933 115 K CB -0.036 32.466 32.500 0.005 0.000 0.717 115 K HN 0.066 nan 8.250 nan 0.000 0.442 116 I N 1.074 121.647 120.570 0.004 0.000 2.286 116 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 116 I C 2.213 178.333 176.117 0.004 0.000 1.115 116 I CA 1.149 62.452 61.300 0.004 0.000 1.392 116 I CB -0.157 37.846 38.000 0.004 0.000 1.065 116 I HN 0.147 nan 8.210 nan 0.000 0.418 117 K N 0.753 121.156 120.400 0.004 0.000 2.057 117 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 117 K C 2.091 178.693 176.600 0.003 0.000 1.049 117 K CA 1.391 57.680 56.287 0.003 0.000 0.931 117 K CB -0.195 32.307 32.500 0.003 0.000 0.714 117 K HN 0.361 nan 8.250 nan 0.000 0.440 118 I N 1.232 121.804 120.570 0.004 0.000 2.226 118 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 118 I C 2.328 178.447 176.117 0.004 0.000 1.100 118 I CA 1.106 62.408 61.300 0.004 0.000 1.374 118 I CB -0.311 37.691 38.000 0.004 0.000 1.057 118 I HN 0.089 nan 8.210 nan 0.000 0.413 119 L N 0.369 121.595 121.223 0.005 0.000 2.046 119 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 119 L C 2.471 179.344 176.870 0.005 0.000 1.077 119 L CA 1.489 56.332 54.840 0.005 0.000 0.747 119 L CB -0.563 41.499 42.059 0.006 0.000 0.896 119 L HN 0.252 nan 8.230 nan 0.000 0.432 120 E N -0.452 119.750 120.200 0.004 0.000 2.150 120 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 120 E C 0.957 177.560 176.600 0.004 0.000 0.985 120 E CA 0.339 56.741 56.400 0.004 0.000 0.814 120 E CB -0.051 29.651 29.700 0.004 0.000 0.752 120 E HN 0.447 nan 8.360 nan 0.000 0.466 124 V N 1.278 121.196 119.914 0.006 0.000 2.481 124 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 124 V C 0.188 176.285 176.094 0.006 0.000 1.042 124 V CA -0.646 61.657 62.300 0.006 0.000 0.928 124 V CB 1.826 33.653 31.823 0.007 0.000 0.986 124 V HN 0.367 nan 8.190 nan 0.000 0.462 125 E N 3.398 123.602 120.200 0.006 0.000 2.249 125 E HA 0.508 4.858 4.350 -0.000 0.000 0.280 125 E C -1.459 175.144 176.600 0.006 0.000 1.016 125 E CA -0.470 55.934 56.400 0.005 0.000 0.830 125 E CB 1.718 31.421 29.700 0.005 0.000 1.081 125 E HN 0.478 nan 8.360 nan 0.000 0.395 126 V N 5.297 125.214 119.914 0.006 0.000 2.384 126 V HA 0.256 4.376 4.120 -0.000 0.000 0.287 126 V C -0.413 175.684 176.094 0.006 0.000 1.020 126 V CA -0.768 61.536 62.300 0.006 0.000 0.850 126 V CB 1.599 33.426 31.823 0.006 0.000 0.987 126 V HN 0.497 nan 8.190 nan 0.000 0.436 127 V N 5.863 125.780 119.914 0.006 0.000 2.398 127 V HA 0.412 4.532 4.120 -0.000 0.000 0.286 127 V C 0.134 176.231 176.094 0.006 0.000 1.026 127 V CA -0.893 61.410 62.300 0.006 0.000 0.868 127 V CB 1.707 33.534 31.823 0.007 0.000 0.982 127 V HN 0.773 nan 8.190 nan 0.000 0.443 128 K N 3.326 123.729 120.400 0.005 0.000 2.211 128 K HA 0.618 4.938 4.320 -0.000 0.000 0.275 128 K C -0.778 175.824 176.600 0.004 0.000 1.024 128 K CA -0.288 56.002 56.287 0.005 0.000 0.887 128 K CB 1.415 33.918 32.500 0.005 0.000 1.084 128 K HN 0.680 nan 8.250 nan 0.000 0.463 129 C N 2.788 122.090 119.300 0.003 0.000 2.982 129 C HA 0.620 5.080 4.460 -0.000 0.000 0.372 129 C C -0.191 174.799 174.990 0.000 0.000 1.061 129 C CA 0.462 59.481 59.018 0.002 0.000 1.309 129 C CB -0.542 27.199 27.740 0.002 0.000 1.766 129 C HN 1.097 nan 8.230 nan 0.000 0.504 130 G N 5.306 114.106 108.800 0.000 0.000 2.479 130 G HA2 0.179 4.139 3.960 -0.000 0.000 0.686 130 G HA3 0.179 4.139 3.960 -0.000 0.000 0.686 130 G C -1.729 173.172 174.900 0.002 0.000 1.295 130 G CA -1.014 44.087 45.100 -0.000 0.000 0.922 130 G HN 0.793 nan 8.290 nan 0.000 0.582 131 R N -0.022 120.479 120.500 0.003 0.000 2.621 131 R HA 0.692 5.032 4.340 -0.000 0.000 0.292 131 R C 1.235 177.539 176.300 0.006 0.000 0.969 131 R CA 0.351 56.453 56.100 0.004 0.000 0.887 131 R CB 1.023 31.325 30.300 0.004 0.000 1.180 131 R HN 2.416 nan 8.270 nan 0.000 0.450 132 G N 2.880 111.684 108.800 0.006 0.000 3.548 132 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.224 132 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.224 132 G C -0.091 174.815 174.900 0.010 0.000 1.351 132 G CA 1.150 46.255 45.100 0.008 0.000 0.905 132 G HN 0.625 nan 8.290 nan 0.000 0.561 133 K N -0.556 119.850 120.400 0.010 0.000 2.482 133 K HA 0.762 5.082 4.320 -0.000 0.000 0.257 133 K C -0.467 176.136 176.600 0.005 0.000 0.969 133 K CA -0.938 55.355 56.287 0.011 0.000 0.842 133 K CB 2.513 35.023 32.500 0.017 0.000 1.359 133 K HN 0.313 nan 8.250 nan 0.000 0.441 134 V N 1.854 121.769 119.914 0.003 0.000 2.585 134 V HA -0.034 4.086 4.120 -0.000 0.000 0.296 134 V C 0.077 176.165 176.094 -0.010 0.000 1.035 134 V CA -0.002 62.297 62.300 -0.003 0.000 1.084 134 V CB 0.734 32.554 31.823 -0.004 0.000 0.953 134 V HN 0.810 nan 8.190 nan 0.000 0.483 135 D N 4.475 124.869 120.400 -0.011 0.000 2.402 135 D HA 0.158 4.798 4.640 -0.000 0.000 0.235 135 D C 1.043 177.329 176.300 -0.023 0.000 1.226 135 D CA 0.019 54.009 54.000 -0.017 0.000 0.918 135 D CB 0.779 41.572 40.800 -0.012 0.000 1.043 135 D HN 0.475 nan 8.370 nan 0.000 0.506 136 L N 3.192 124.393 121.223 -0.036 0.000 2.042 136 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 136 L C 2.423 179.267 176.870 -0.044 0.000 1.076 136 L CA 1.142 55.954 54.840 -0.046 0.000 0.749 136 L CB -0.236 41.780 42.059 -0.073 0.000 0.893 136 L HN 0.313 nan 8.230 nan 0.000 0.432 137 K N 0.254 120.628 120.400 -0.044 0.000 2.002 137 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 137 K C 2.185 178.768 176.600 -0.027 0.000 1.048 137 K CA 1.465 57.727 56.287 -0.041 0.000 0.930 137 K CB -0.103 32.373 32.500 -0.040 0.000 0.714 137 K HN 0.243 nan 8.250 nan 0.000 0.438 138 K N 0.624 121.012 120.400 -0.020 0.000 2.097 138 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 138 K C 1.189 177.788 176.600 -0.001 0.000 1.049 138 K CA 0.384 56.665 56.287 -0.009 0.000 0.933 138 K CB -0.299 32.197 32.500 -0.006 0.000 0.717 138 K HN 0.000 nan 8.250 nan 0.000 0.442 142 I N 1.846 122.453 120.570 0.063 0.000 2.163 142 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 142 I C 2.420 178.574 176.117 0.062 0.000 1.085 142 I CA 1.202 62.534 61.300 0.054 0.000 1.347 142 I CB -0.211 37.807 38.000 0.031 0.000 1.044 142 I HN -0.019 nan 8.210 nan 0.000 0.408 143 L N -0.709 120.554 121.223 0.067 0.000 2.093 143 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 143 L C 2.686 179.602 176.870 0.077 0.000 1.085 143 L CA 1.435 56.309 54.840 0.058 0.000 0.755 143 L CB -0.749 41.342 42.059 0.052 0.000 0.904 143 L HN 0.249 nan 8.230 nan 0.000 0.435 144 Y N 1.143 121.444 120.300 0.003 0.000 2.145 144 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 144 Y C 2.345 178.249 175.900 0.007 0.000 1.145 144 Y CA 1.714 59.819 58.100 0.008 0.000 1.148 144 Y CB -0.073 38.391 38.460 0.008 0.000 0.981 144 Y HN 0.195 nan 8.280 nan 0.000 0.507 145 D N 0.130 120.596 120.400 0.111 0.000 2.263 145 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 145 D C 1.466 177.741 176.300 -0.042 0.000 0.971 145 D CA 1.203 55.222 54.000 0.031 0.000 0.867 145 D CB -0.124 40.719 40.800 0.072 0.000 0.929 145 D HN 0.461 nan 8.370 nan 0.000 0.492 146 K N -0.582 119.793 120.400 -0.041 0.000 2.444 146 K HA 0.149 4.469 4.320 -0.000 0.000 0.193 146 K C 1.155 177.707 176.600 -0.081 0.000 1.024 146 K CA 0.435 56.696 56.287 -0.044 0.000 1.077 146 K CB 0.777 33.265 32.500 -0.019 0.000 0.833 146 K HN 0.108 nan 8.250 nan 0.000 0.517 147 G N 1.691 110.397 108.800 -0.155 0.000 2.176 147 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 147 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 147 G C 0.128 174.937 174.900 -0.150 0.000 0.986 147 G CA -0.420 44.572 45.100 -0.181 0.000 0.643 147 G HN 0.234 nan 8.290 nan 0.000 0.522 148 I N 1.713 122.217 120.570 -0.109 0.000 2.294 148 I HA 0.209 4.379 4.170 -0.000 0.000 0.295 148 I C 1.475 177.577 176.117 -0.025 0.000 1.098 148 I CA 0.037 61.310 61.300 -0.044 0.000 1.277 148 I CB 0.714 38.712 38.000 -0.004 0.000 1.434 148 I HN 0.287 nan 8.210 nan 0.000 0.498 149 K N 3.134 123.525 120.400 -0.015 0.000 2.353 149 K HA 0.185 4.505 4.320 -0.000 0.000 0.195 149 K C 0.252 176.937 176.600 0.141 0.000 1.031 149 K CA -0.081 56.250 56.287 0.073 0.000 1.079 149 K CB 0.332 32.850 32.500 0.030 0.000 0.857 149 K HN 0.513 nan 8.250 nan 0.000 0.535 150 S N 0.976 116.739 115.700 0.104 0.000 2.571 150 S HA 0.631 5.101 4.470 -0.000 0.000 0.284 150 S C -0.630 174.024 174.600 0.090 0.000 1.128 150 S CA -0.894 57.391 58.200 0.142 0.000 0.970 150 S CB 1.262 64.539 63.200 0.129 0.000 1.039 150 S HN 0.172 nan 8.310 nan 0.000 0.485 151 I N 2.748 123.366 120.570 0.079 0.000 2.533 151 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 151 I C -1.381 174.747 176.117 0.019 0.000 1.056 151 I CA -0.987 60.334 61.300 0.035 0.000 1.057 151 I CB 2.151 40.159 38.000 0.013 0.000 1.240 151 I HN 0.597 nan 8.210 nan 0.000 0.423 152 L N 7.373 128.604 121.223 0.013 0.000 2.255 152 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 152 L C -0.893 175.972 176.870 -0.008 0.000 1.046 152 L CA -0.313 54.530 54.840 0.006 0.000 0.816 152 L CB 1.113 43.173 42.059 0.002 0.000 1.197 152 L HN 0.504 nan 8.230 nan 0.000 0.427 153 L N 4.933 126.145 121.223 -0.019 0.000 2.260 153 L HA 0.384 4.724 4.340 -0.000 0.000 0.289 153 L C 0.672 177.547 176.870 0.009 0.000 1.057 153 L CA 0.722 55.548 54.840 -0.023 0.000 0.811 153 L CB 0.669 42.687 42.059 -0.069 0.000 1.184 153 L HN 0.760 nan 8.230 nan 0.000 0.429 154 E N 3.992 124.202 120.200 0.016 0.000 2.481 154 E HA 0.304 4.654 4.350 -0.000 0.000 0.198 154 E C 0.893 177.532 176.600 0.065 0.000 1.027 154 E CA 0.345 56.765 56.400 0.034 0.000 0.900 154 E CB 0.360 30.068 29.700 0.014 0.000 0.993 154 E HN 1.031 nan 8.360 nan 0.000 0.482 155 G N 0.857 109.695 108.800 0.063 0.000 2.481 155 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.230 155 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.230 155 G C 0.420 175.359 174.900 0.065 0.000 1.210 155 G CA -0.606 44.545 45.100 0.084 0.000 0.936 155 G HN 0.400 nan 8.290 nan 0.000 0.583 156 G N -1.108 107.739 108.800 0.079 0.000 2.829 156 G HA2 0.578 4.538 3.960 -0.000 0.000 0.173 156 G HA3 0.578 4.538 3.960 -0.000 0.000 0.173 156 G C 1.740 176.718 174.900 0.131 0.000 1.476 156 G CA 1.279 46.447 45.100 0.113 0.000 1.072 156 G HN 1.989 nan 8.290 nan 0.000 0.577 157 G N -0.628 108.257 108.800 0.140 0.000 2.624 157 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.221 157 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.221 157 G C 1.725 176.702 174.900 0.129 0.000 1.169 157 G CA 2.209 47.389 45.100 0.133 0.000 0.771 157 G HN 0.560 nan 8.290 nan 0.000 0.598 158 T N 0.603 115.221 114.554 0.108 0.000 2.812 158 T HA 0.075 4.425 4.350 -0.000 0.000 0.264 158 T C 2.249 177.038 174.700 0.148 0.000 1.042 158 T CA 0.761 62.937 62.100 0.127 0.000 1.140 158 T CB -0.134 68.784 68.868 0.082 0.000 0.870 158 T HN 0.143 nan 8.240 nan 0.000 0.445 159 L N 1.235 122.514 121.223 0.093 0.000 2.093 159 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 159 L C 2.247 179.131 176.870 0.024 0.000 1.085 159 L CA 1.299 56.167 54.840 0.047 0.000 0.755 159 L CB -0.431 41.643 42.059 0.025 0.000 0.904 159 L HN 0.212 nan 8.230 nan 0.000 0.435 160 N N -0.041 118.700 118.700 0.067 0.000 2.104 160 N HA -0.290 4.450 4.740 -0.000 0.000 0.190 160 N C 1.486 177.068 175.510 0.119 0.000 1.024 160 N CA 1.716 54.795 53.050 0.050 0.000 0.853 160 N CB -0.566 38.012 38.487 0.151 0.000 1.008 160 N HN 0.601 nan 8.380 nan 0.000 0.424 161 W N 2.694 124.006 121.300 0.021 0.000 2.335 161 W HA -0.079 4.581 4.660 -0.000 0.000 0.311 161 W C 0.995 177.496 176.519 -0.029 0.000 1.213 161 W CA 1.233 58.568 57.345 -0.016 0.000 1.274 161 W CB -0.745 28.662 29.460 -0.089 0.000 1.148 161 W HN -0.095 nan 8.180 nan 0.000 0.498 165 K N 1.092 121.194 120.400 -0.496 0.000 2.103 165 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 165 K C 1.007 177.479 176.600 -0.213 0.000 1.048 165 K CA 1.871 57.797 56.287 -0.601 0.000 0.930 165 K CB 0.046 31.838 32.500 -1.180 0.000 0.716 165 K HN 0.103 nan 8.250 nan 0.000 0.444 166 E N -0.377 119.698 120.200 -0.208 0.000 2.476 166 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 166 E C 0.542 177.097 176.600 -0.074 0.000 1.064 166 E CA 0.624 56.953 56.400 -0.119 0.000 0.866 166 E CB 0.408 30.031 29.700 -0.128 0.000 0.952 166 E HN 0.552 nan 8.360 nan 0.000 0.492 167 G N 1.898 110.671 108.800 -0.045 0.000 2.323 167 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.292 167 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.292 167 G C 0.677 175.541 174.900 -0.060 0.000 1.040 167 G CA 0.518 45.610 45.100 -0.013 0.000 0.942 167 G HN 0.364 nan 8.290 nan 0.000 0.506 168 L N -1.059 120.093 121.223 -0.118 0.000 2.607 168 L HA 0.216 4.556 4.340 -0.000 0.000 0.228 168 L C 0.968 177.724 176.870 -0.191 0.000 1.123 168 L CA -0.128 54.627 54.840 -0.141 0.000 0.890 168 L CB 0.401 42.372 42.059 -0.147 0.000 1.103 168 L HN 0.166 nan 8.230 nan 0.000 0.468 169 V N 0.453 120.228 119.914 -0.231 0.000 2.432 169 V HA 0.096 4.216 4.120 -0.000 0.000 0.275 169 V C 0.543 176.541 176.094 -0.159 0.000 1.043 169 V CA -0.232 61.904 62.300 -0.274 0.000 0.925 169 V CB 1.623 33.148 31.823 -0.498 0.000 0.985 169 V HN 0.161 nan 8.190 nan 0.000 0.466 170 D N 2.799 123.040 120.400 -0.265 0.000 2.269 170 D HA 0.065 4.705 4.640 -0.000 0.000 0.220 170 D C 0.690 176.923 176.300 -0.112 0.000 0.962 170 D CA 0.723 54.562 54.000 -0.268 0.000 0.884 170 D CB 0.882 41.248 40.800 -0.723 0.000 1.023 170 D HN 0.854 nan 8.370 nan 0.000 0.484 171 E N -0.201 119.930 120.200 -0.115 0.000 2.429 171 E HA 0.550 4.900 4.350 -0.000 0.000 0.276 171 E C -1.430 175.254 176.600 0.140 0.000 0.953 171 E CA -0.873 55.577 56.400 0.084 0.000 0.787 171 E CB 2.518 32.313 29.700 0.158 0.000 1.307 171 E HN -0.271 nan 8.360 nan 0.000 0.458 172 V N 1.164 121.226 119.914 0.247 0.000 2.789 172 V HA 0.578 4.698 4.120 -0.000 0.000 0.311 172 V C -0.934 175.345 176.094 0.308 0.000 1.073 172 V CA -0.546 61.929 62.300 0.292 0.000 0.921 172 V CB 1.936 33.976 31.823 0.360 0.000 1.009 172 V HN 0.826 nan 8.190 nan 0.000 0.426 173 S N 3.078 118.907 115.700 0.216 0.000 2.594 173 S HA 0.868 5.338 4.470 -0.000 0.000 0.296 173 S C -1.236 173.421 174.600 0.095 0.000 1.124 173 S CA -0.656 57.647 58.200 0.170 0.000 1.011 173 S CB 1.787 65.064 63.200 0.128 0.000 1.016 173 S HN 0.481 nan 8.310 nan 0.000 0.485 174 V N 3.965 123.932 119.914 0.089 0.000 2.588 174 V HA 0.472 4.592 4.120 -0.000 0.000 0.304 174 V C -1.426 174.673 176.094 0.008 0.000 1.042 174 V CA -0.788 61.503 62.300 -0.015 0.000 0.877 174 V CB 1.746 33.532 31.823 -0.061 0.000 0.996 174 V HN 0.945 nan 8.190 nan 0.000 0.425 175 Y N 5.869 126.110 120.300 -0.099 0.000 2.335 175 Y HA 0.676 5.226 4.550 0.000 0.000 0.339 175 Y C -0.356 175.488 175.900 -0.093 0.000 0.987 175 Y CA -0.884 57.162 58.100 -0.090 0.000 1.140 175 Y CB 1.094 39.515 38.460 -0.066 0.000 1.173 175 Y HN 0.541 nan 8.280 nan 0.000 0.486 176 I N 6.848 126.957 120.570 -0.768 0.000 2.330 176 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 176 I C 0.033 175.666 176.117 -0.807 0.000 1.001 176 I CA -0.880 60.065 61.300 -0.591 0.000 1.193 176 I CB 1.145 38.945 38.000 -0.333 0.000 1.345 176 I HN 0.793 nan 8.210 nan 0.000 0.461 177 A N 9.038 131.530 122.820 -0.547 0.000 2.340 177 A HA 0.491 4.811 4.320 -0.000 0.000 0.268 177 A C -2.035 175.423 177.584 -0.210 0.000 1.100 177 A CA -1.342 50.507 52.037 -0.313 0.000 0.803 177 A CB -0.079 18.869 19.000 -0.088 0.000 1.043 177 A HN 0.560 nan 8.150 nan 0.000 0.488 178 P HA 0.137 nan 4.420 nan 0.000 0.225 178 P C -0.890 176.376 177.300 -0.056 0.000 1.768 178 P CA 0.292 63.344 63.100 -0.080 0.000 0.943 178 P CB -0.814 30.865 31.700 -0.035 0.000 1.936 179 K N 0.225 120.567 120.400 -0.096 0.000 2.555 179 K HA 0.642 4.962 4.320 -0.000 0.000 0.279 179 K C -1.382 175.147 176.600 -0.119 0.000 0.986 179 K CA -1.198 55.050 56.287 -0.066 0.000 0.880 179 K CB 1.620 34.111 32.500 -0.015 0.000 1.474 179 K HN -0.102 nan 8.250 nan 0.000 0.433 180 I N 2.101 122.661 120.570 -0.015 0.000 2.466 180 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 180 I C 0.107 176.360 176.117 0.227 0.000 1.026 180 I CA -0.715 60.593 61.300 0.013 0.000 1.078 180 I CB 1.483 39.498 38.000 0.026 0.000 1.249 180 I HN 0.687 nan 8.210 nan 0.000 0.429 181 F N 3.118 123.071 119.950 0.005 0.000 2.383 181 F HA 0.272 4.799 4.527 -0.000 0.000 0.287 181 F C 1.661 177.464 175.800 0.005 0.000 1.069 181 F CA 0.479 58.484 58.000 0.008 0.000 1.402 181 F CB 0.346 39.353 39.000 0.012 0.000 1.116 181 F HN 0.683 nan 8.300 nan 0.000 0.549 182 G N 0.365 109.291 108.800 0.211 0.000 2.782 182 G HA2 0.169 4.129 3.960 -0.000 0.000 0.228 182 G HA3 0.169 4.129 3.960 -0.000 0.000 0.228 182 G C -0.067 174.892 174.900 0.099 0.000 1.372 182 G CA -0.474 44.693 45.100 0.111 0.000 0.862 182 G HN 1.192 nan 8.290 nan 0.000 0.547 183 G N -1.047 107.786 108.800 0.055 0.000 3.383 183 G HA2 0.329 4.289 3.960 -0.000 0.000 0.685 183 G HA3 0.329 4.289 3.960 -0.000 0.000 0.685 183 G C 0.602 175.521 174.900 0.032 0.000 1.104 183 G CA 0.729 45.852 45.100 0.039 0.000 0.957 183 G HN 2.106 nan 8.290 nan 0.000 0.461 184 K N 0.619 121.028 120.400 0.015 0.000 2.442 184 K HA 0.036 4.356 4.320 -0.000 0.000 0.198 184 K C 1.386 177.988 176.600 0.003 0.000 1.042 184 K CA 1.594 57.884 56.287 0.006 0.000 0.958 184 K CB 0.319 32.817 32.500 -0.004 0.000 0.766 184 K HN 0.362 nan 8.250 nan 0.000 0.474 185 E N 0.744 120.949 120.200 0.008 0.000 2.476 185 E HA 0.241 4.591 4.350 -0.000 0.000 0.199 185 E C -0.280 176.331 176.600 0.019 0.000 1.021 185 E CA -0.029 56.374 56.400 0.005 0.000 0.907 185 E CB 0.629 30.329 29.700 0.001 0.000 0.974 185 E HN 0.459 nan 8.360 nan 0.000 0.489 186 A N 1.820 124.662 122.820 0.036 0.000 2.462 186 A HA 0.361 4.681 4.320 -0.000 0.000 0.243 186 A C -2.287 175.336 177.584 0.066 0.000 1.076 186 A CA -1.116 50.960 52.037 0.064 0.000 0.773 186 A CB -0.158 18.907 19.000 0.109 0.000 1.010 186 A HN -0.025 nan 8.150 nan 0.000 0.493 187 P HA 0.280 nan 4.420 nan 0.000 0.271 187 P C 0.076 177.432 177.300 0.094 0.000 1.216 187 P CA 0.089 63.234 63.100 0.076 0.000 0.776 187 P CB 0.934 32.685 31.700 0.085 0.000 0.881 188 T N -0.881 113.724 114.554 0.084 0.000 2.940 188 T HA 0.258 4.608 4.350 -0.000 0.000 0.288 188 T C 0.854 175.656 174.700 0.171 0.000 1.045 188 T CA -0.594 61.569 62.100 0.104 0.000 1.018 188 T CB 0.538 69.443 68.868 0.062 0.000 1.151 188 T HN 0.437 nan 8.240 nan 0.000 0.529 189 Y N 1.117 121.439 120.300 0.037 0.000 2.139 189 Y HA 0.035 4.585 4.550 -0.000 0.000 0.282 189 Y C 0.165 176.129 175.900 0.105 0.000 1.179 189 Y CA 0.815 58.953 58.100 0.064 0.000 1.161 189 Y CB 0.117 38.601 38.460 0.040 0.000 0.970 189 Y HN 0.383 nan 8.280 nan 0.000 0.511 190 V N 2.074 121.975 119.914 -0.023 0.000 2.524 190 V HA 0.218 4.338 4.120 -0.000 0.000 0.297 190 V C -0.903 175.183 176.094 -0.013 0.000 1.035 190 V CA -0.935 61.331 62.300 -0.057 0.000 0.867 190 V CB 1.584 33.294 31.823 -0.189 0.000 1.004 190 V HN 0.202 nan 8.190 nan 0.000 0.426 191 D N 2.200 122.609 120.400 0.016 0.000 3.318 191 D HA 0.624 5.264 4.640 -0.000 0.000 0.210 191 D C 0.961 177.102 176.300 -0.265 0.000 1.157 191 D CA 0.929 54.874 54.000 -0.092 0.000 1.234 191 D CB 0.464 41.237 40.800 -0.045 0.000 1.003 191 D HN 0.863 nan 8.370 nan 0.000 0.316 192 G N 0.647 109.285 108.800 -0.269 0.000 2.601 192 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 192 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 192 G C 0.798 175.163 174.900 -0.891 0.000 1.294 192 G CA 0.856 45.620 45.100 -0.560 0.000 0.912 192 G HN 0.407 nan 8.290 nan 0.000 0.574 193 E N 0.470 119.884 120.200 -1.310 0.000 2.028 193 E HA 0.338 4.688 4.350 -0.000 0.000 0.191 193 E C 1.586 177.539 176.600 -1.078 0.000 0.988 193 E CA 2.673 58.519 56.400 -0.924 0.000 0.799 193 E CB -0.838 28.553 29.700 -0.514 0.000 0.755 193 E HN 2.484 nan 8.360 nan 0.000 0.447 194 G N -1.247 106.313 108.800 -2.066 0.000 2.692 194 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 194 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 194 G C -0.544 174.021 174.900 -0.558 0.000 1.243 194 G CA -0.380 43.976 45.100 -1.239 0.000 0.782 194 G HN 0.153 nan 8.290 nan 0.000 0.625 195 F N 1.148 121.124 119.950 0.043 0.000 2.429 195 F HA 0.400 4.927 4.527 -0.000 0.000 0.348 195 F C 1.906 177.719 175.800 0.020 0.000 1.109 195 F CA -0.157 57.926 58.000 0.138 0.000 1.232 195 F CB 1.389 40.473 39.000 0.141 0.000 1.157 195 F HN 0.527 nan 8.300 nan 0.000 0.564 196 K N 0.152 120.688 120.400 0.226 0.000 2.167 196 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 196 K C 0.611 177.261 176.600 0.084 0.000 1.052 196 K CA 1.138 57.488 56.287 0.105 0.000 0.956 196 K CB 0.020 32.569 32.500 0.081 0.000 0.735 196 K HN 0.755 nan 8.250 nan 0.000 0.451 197 T N -3.833 110.780 114.554 0.098 0.000 2.901 197 T HA 0.245 4.595 4.350 -0.000 0.000 0.293 197 T C 1.028 175.736 174.700 0.013 0.000 1.084 197 T CA -0.992 61.133 62.100 0.042 0.000 1.008 197 T CB 1.790 70.670 68.868 0.020 0.000 1.170 197 T HN -0.236 nan 8.240 nan 0.000 0.509 198 V N 1.240 121.146 119.914 -0.013 0.000 2.490 198 V HA -0.114 4.006 4.120 -0.000 0.000 0.250 198 V C 2.305 178.347 176.094 -0.086 0.000 1.061 198 V CA 1.908 64.181 62.300 -0.046 0.000 1.064 198 V CB -0.760 31.041 31.823 -0.036 0.000 0.670 198 V HN 0.887 nan 8.190 nan 0.000 0.461 199 D N 0.911 121.272 120.400 -0.066 0.000 2.149 199 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 199 D C 1.928 178.151 176.300 -0.129 0.000 0.990 199 D CA 1.735 55.689 54.000 -0.077 0.000 0.839 199 D CB -0.081 40.692 40.800 -0.045 0.000 0.948 199 D HN 0.761 nan 8.370 nan 0.000 0.460 200 E N 0.641 120.749 120.200 -0.154 0.000 2.474 200 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 200 E C 1.114 177.266 176.600 -0.747 0.000 1.039 200 E CA -0.238 56.004 56.400 -0.263 0.000 0.881 200 E CB -0.202 29.453 29.700 -0.076 0.000 0.970 200 E HN 0.237 nan 8.360 nan 0.000 0.486 201 C N 0.126 119.020 119.300 -0.676 0.000 2.563 201 C HA 0.451 4.911 4.460 -0.000 0.000 0.358 201 C C 0.911 175.452 174.990 -0.747 0.000 1.336 201 C CA -1.029 57.383 59.018 -1.011 0.000 2.454 201 C CB 0.632 28.188 27.740 -0.308 0.000 2.448 201 C HN 0.105 nan 8.230 nan 0.000 0.670 202 V N 3.186 122.767 119.914 -0.555 0.000 2.555 202 V HA 0.259 4.379 4.120 -0.000 0.000 0.286 202 V C 0.327 176.301 176.094 -0.200 0.000 1.044 202 V CA 0.546 62.682 62.300 -0.274 0.000 1.026 202 V CB 0.502 32.219 31.823 -0.176 0.000 0.981 202 V HN 0.873 nan 8.190 nan 0.000 0.480 203 K N 4.773 125.093 120.400 -0.133 0.000 2.138 203 K HA 0.785 5.105 4.320 -0.000 0.000 0.263 203 K C -0.800 175.779 176.600 -0.035 0.000 0.965 203 K CA -0.179 56.058 56.287 -0.084 0.000 0.868 203 K CB 1.388 33.852 32.500 -0.060 0.000 1.083 203 K HN 0.513 nan 8.250 nan 0.000 0.443 204 L N 0.466 121.681 121.223 -0.014 0.000 2.303 204 L HA 0.578 4.918 4.340 -0.000 0.000 0.256 204 L C -0.704 176.269 176.870 0.172 0.000 1.034 204 L CA -0.986 53.896 54.840 0.070 0.000 0.832 204 L CB 2.099 44.134 42.059 -0.040 0.000 1.403 204 L HN 0.536 nan 8.230 nan 0.000 0.419 205 E N 1.198 121.565 120.200 0.279 0.000 2.244 205 E HA 0.303 4.653 4.350 -0.000 0.000 0.260 205 E C -1.384 175.382 176.600 0.277 0.000 0.884 205 E CA -0.612 55.930 56.400 0.237 0.000 0.777 205 E CB 1.901 31.687 29.700 0.143 0.000 1.197 205 E HN 0.524 nan 8.360 nan 0.000 0.416 206 L N 5.803 127.138 121.223 0.187 0.000 2.600 206 L HA 0.069 4.409 4.340 -0.000 0.000 0.278 206 L C 0.814 177.644 176.870 -0.068 0.000 1.139 206 L CA 0.135 54.871 54.840 -0.173 0.000 0.933 206 L CB 0.252 42.225 42.059 -0.143 0.000 1.266 206 L HN 0.615 nan 8.230 nan 0.000 0.471 207 K N 2.831 123.177 120.400 -0.089 0.000 2.202 207 K HA 0.115 4.435 4.320 -0.000 0.000 0.201 207 K C 0.348 176.947 176.600 -0.002 0.000 1.051 207 K CA 0.462 56.747 56.287 -0.003 0.000 0.977 207 K CB 0.088 32.608 32.500 0.033 0.000 0.792 207 K HN 0.575 nan 8.250 nan 0.000 0.469 208 N N -1.021 117.668 118.700 -0.017 0.000 2.823 208 N HA 0.349 5.089 4.740 -0.000 0.000 0.251 208 N C -1.886 173.678 175.510 0.090 0.000 1.392 208 N CA -0.778 52.270 53.050 -0.004 0.000 0.864 208 N CB 1.183 39.681 38.487 0.018 0.000 1.481 208 N HN -0.089 nan 8.380 nan 0.000 0.508 209 F N -0.641 119.323 119.950 0.023 0.000 2.725 209 F HA 0.715 5.242 4.527 -0.000 0.000 0.309 209 F C -1.968 173.896 175.800 0.108 0.000 1.132 209 F CA -1.074 56.881 58.000 -0.074 0.000 0.957 209 F CB 0.745 39.657 39.000 -0.147 0.000 1.286 209 F HN 0.481 nan 8.300 nan 0.000 0.440 210 Y N -0.408 119.974 120.300 0.136 0.000 2.638 210 Y HA 0.587 5.137 4.550 -0.000 0.000 0.334 210 Y C -1.273 174.692 175.900 0.108 0.000 1.182 210 Y CA -2.081 56.057 58.100 0.064 0.000 1.102 210 Y CB 0.924 39.364 38.460 -0.033 0.000 1.343 210 Y HN 0.956 nan 8.280 nan 0.000 0.463 211 R N 2.142 122.779 120.500 0.229 0.000 2.641 211 R HA 0.679 5.019 4.340 -0.000 0.000 0.269 211 R C -1.553 174.896 176.300 0.248 0.000 1.074 211 R CA -0.665 55.528 56.100 0.155 0.000 1.133 211 R CB 1.321 31.693 30.300 0.121 0.000 1.029 211 R HN 0.768 nan 8.270 nan 0.000 0.488 212 L N 1.377 122.728 121.223 0.215 0.000 2.482 212 L HA 0.430 4.770 4.340 -0.000 0.000 0.269 212 L C 0.278 177.283 176.870 0.225 0.000 0.967 212 L CA 0.928 55.917 54.840 0.248 0.000 0.851 212 L CB 1.606 43.834 42.059 0.282 0.000 1.242 212 L HN 1.076 nan 8.230 nan 0.000 0.404 213 G N 4.176 113.065 108.800 0.147 0.000 2.566 213 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.280 213 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.280 213 G C 0.500 175.477 174.900 0.129 0.000 1.225 213 G CA 0.584 45.757 45.100 0.121 0.000 0.966 213 G HN 1.061 nan 8.290 nan 0.000 0.560 214 E N 0.761 121.042 120.200 0.135 0.000 2.502 214 E HA 0.376 4.726 4.350 -0.000 0.000 0.194 214 E C 1.313 177.961 176.600 0.080 0.000 1.062 214 E CA 0.740 57.198 56.400 0.097 0.000 0.867 214 E CB 0.098 29.847 29.700 0.082 0.000 0.888 214 E HN 0.906 nan 8.360 nan 0.000 0.510 215 G N 1.133 110.014 108.800 0.136 0.000 3.008 215 G HA2 0.625 4.585 3.960 -0.000 0.000 0.181 215 G HA3 0.625 4.585 3.960 -0.000 0.000 0.181 215 G C -0.992 173.875 174.900 -0.055 0.000 1.309 215 G CA -0.744 44.320 45.100 -0.060 0.000 1.009 215 G HN 0.187 nan 8.290 nan 0.000 0.584 216 I N -1.145 119.278 120.570 -0.244 0.000 2.827 216 I HA 0.553 4.723 4.170 -0.000 0.000 0.298 216 I C -1.375 174.607 176.117 -0.224 0.000 1.235 216 I CA -0.859 60.348 61.300 -0.155 0.000 1.021 216 I CB 2.330 40.259 38.000 -0.118 0.000 1.259 216 I HN 0.287 nan 8.210 nan 0.000 0.427 217 V N 7.116 126.852 119.914 -0.297 0.000 2.513 217 V HA 0.514 4.634 4.120 -0.000 0.000 0.299 217 V C -0.347 175.571 176.094 -0.293 0.000 1.035 217 V CA -0.521 61.580 62.300 -0.331 0.000 0.889 217 V CB 1.615 33.072 31.823 -0.611 0.000 0.988 217 V HN 0.461 nan 8.190 nan 0.000 0.440 218 L N 4.429 125.582 121.223 -0.117 0.000 2.362 218 L HA 0.647 4.987 4.340 -0.000 0.000 0.275 218 L C -0.361 176.475 176.870 -0.057 0.000 0.998 218 L CA -0.506 54.275 54.840 -0.098 0.000 0.820 218 L CB 2.119 44.189 42.059 0.018 0.000 1.270 218 L HN 0.603 nan 8.230 nan 0.000 0.415 219 E N 3.076 123.163 120.200 -0.189 0.000 2.176 219 E HA 0.598 4.948 4.350 -0.000 0.000 0.267 219 E C -1.498 174.992 176.600 -0.183 0.000 0.893 219 E CA -0.396 55.987 56.400 -0.028 0.000 0.761 219 E CB 2.088 31.823 29.700 0.059 0.000 1.133 219 E HN 0.265 nan 8.360 nan 0.000 0.409 220 F N 1.241 121.258 119.950 0.112 0.000 2.611 220 F HA 0.476 5.003 4.527 -0.000 0.000 0.324 220 F C 0.134 176.002 175.800 0.114 0.000 1.061 220 F CA -1.095 56.970 58.000 0.108 0.000 0.954 220 F CB 1.790 40.851 39.000 0.103 0.000 1.301 220 F HN 0.126 nan 8.300 nan 0.000 0.482 221 K N 1.128 121.719 120.400 0.319 0.000 2.270 221 K HA 0.684 5.004 4.320 -0.000 0.000 0.255 221 K C -1.607 175.110 176.600 0.195 0.000 0.936 221 K CA -0.623 55.795 56.287 0.218 0.000 0.809 221 K CB 1.837 34.438 32.500 0.168 0.000 1.131 221 K HN 0.495 nan 8.250 nan 0.000 0.427 222 V N 4.537 124.542 119.914 0.152 0.000 2.461 222 V HA 0.167 4.287 4.120 -0.000 0.000 0.275 222 V C -0.078 176.067 176.094 0.085 0.000 1.047 222 V CA -0.483 61.888 62.300 0.120 0.000 0.955 222 V CB 1.023 32.922 31.823 0.125 0.000 0.988 222 V HN 0.704 nan 8.190 nan 0.000 0.471 223 K N 4.624 125.062 120.400 0.063 0.000 2.219 223 K HA 0.417 4.737 4.320 -0.000 0.000 0.280 223 K C 0.461 177.074 176.600 0.022 0.000 1.104 223 K CA -0.215 56.097 56.287 0.042 0.000 0.925 223 K CB 0.592 33.111 32.500 0.032 0.000 1.261 223 K HN 0.757 nan 8.250 nan 0.000 0.445 224 K N 0.000 120.415 120.400 0.025 0.000 2.780 224 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 224 K CA 0.000 56.294 56.287 0.011 0.000 0.838 224 K CB 0.000 32.509 32.500 0.014 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543