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 2ato_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.079 52.037 0.070 0.000 0.836 1 A CB 0.000 19.055 19.000 0.091 0.000 0.831 2 P HA 0.251 nan 4.420 nan 0.000 0.271 2 P C -0.405 176.969 177.300 0.123 0.000 1.233 2 P CA -0.031 63.100 63.100 0.052 0.000 0.789 2 P CB 0.637 32.327 31.700 -0.017 0.000 0.951 3 D N -0.804 119.629 120.400 0.054 0.000 2.224 3 D HA -0.004 4.636 4.640 0.000 0.000 0.205 3 D C 0.180 176.534 176.300 0.091 0.000 0.965 3 D CA 1.180 55.221 54.000 0.068 0.000 0.852 3 D CB 0.146 40.942 40.800 -0.007 0.000 0.947 3 D HN 0.237 nan 8.370 nan 0.000 0.494 4 S N -0.592 115.062 115.700 -0.078 0.000 2.546 4 S HA 0.517 4.987 4.470 0.000 0.000 0.272 4 S C -0.713 173.583 174.600 -0.507 0.000 1.140 4 S CA -0.902 57.115 58.200 -0.306 0.000 0.920 4 S CB 2.850 65.932 63.200 -0.196 0.000 1.083 4 S HN 0.044 nan 8.310 nan 0.000 0.476 5 V N -0.081 119.336 119.914 -0.828 0.000 2.808 5 V HA 0.866 4.986 4.120 0.000 0.000 0.308 5 V C -1.944 173.791 176.094 -0.599 0.000 1.099 5 V CA -0.612 61.246 62.300 -0.736 0.000 0.920 5 V CB 2.224 33.541 31.823 -0.843 0.000 1.014 5 V HN 0.796 nan 8.190 nan 0.000 0.425 6 D N 2.776 122.859 120.400 -0.528 0.000 2.479 6 D HA 0.390 5.030 4.640 0.000 0.000 0.246 6 D C -0.242 175.829 176.300 -0.380 0.000 1.336 6 D CA -0.314 53.485 54.000 -0.334 0.000 0.967 6 D CB 1.525 42.205 40.800 -0.201 0.000 1.275 6 D HN 0.586 nan 8.370 nan 0.000 0.577 7 Y N 2.009 122.227 120.300 -0.137 0.000 2.571 7 Y HA 0.057 4.607 4.550 0.000 0.000 0.294 7 Y C 2.210 178.084 175.900 -0.043 0.000 1.141 7 Y CA 0.659 58.650 58.100 -0.182 0.000 1.308 7 Y CB 0.146 38.491 38.460 -0.192 0.000 1.002 7 Y HN 0.289 nan 8.280 nan 0.000 0.551 8 R N 0.128 120.677 120.500 0.082 0.000 2.115 8 R HA -0.100 4.240 4.340 0.000 0.000 0.230 8 R C 1.786 178.110 176.300 0.041 0.000 1.111 8 R CA 1.158 57.303 56.100 0.075 0.000 0.976 8 R CB -0.149 30.140 30.300 -0.018 0.000 0.870 8 R HN 0.292 nan 8.270 nan 0.000 0.445 9 K N 0.572 120.959 120.400 -0.022 0.000 2.365 9 K HA -0.054 4.266 4.320 0.000 0.000 0.199 9 K C 1.173 177.778 176.600 0.007 0.000 1.045 9 K CA 0.855 57.124 56.287 -0.030 0.000 0.962 9 K CB 0.196 32.646 32.500 -0.084 0.000 0.759 9 K HN 0.103 nan 8.250 nan 0.000 0.469 10 K N -0.160 120.265 120.400 0.041 0.000 2.373 10 K HA 0.105 4.425 4.320 0.000 0.000 0.202 10 K C 0.460 177.263 176.600 0.338 0.000 1.025 10 K CA 0.295 56.664 56.287 0.137 0.000 1.115 10 K CB 1.105 33.616 32.500 0.018 0.000 0.858 10 K HN 0.233 nan 8.250 nan 0.000 0.525 11 G N 1.369 110.325 108.800 0.259 0.000 2.198 11 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 11 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 11 G C 0.163 175.247 174.900 0.308 0.000 1.025 11 G CA 0.174 45.417 45.100 0.238 0.000 0.769 11 G HN 0.338 nan 8.290 nan 0.000 0.507 12 Y N -0.876 119.492 120.300 0.114 0.000 2.482 12 Y HA 0.401 4.952 4.550 0.000 0.000 0.270 12 Y C 1.370 177.321 175.900 0.085 0.000 1.152 12 Y CA -0.170 57.982 58.100 0.087 0.000 1.292 12 Y CB 0.701 39.210 38.460 0.081 0.000 1.070 12 Y HN 0.216 nan 8.280 nan 0.000 0.528 13 V N 0.763 120.833 119.914 0.260 0.000 2.540 13 V HA 0.336 4.456 4.120 0.000 0.000 0.302 13 V C 0.278 176.471 176.094 0.166 0.000 1.035 13 V CA -1.160 61.267 62.300 0.210 0.000 0.873 13 V CB 1.436 33.414 31.823 0.258 0.000 0.992 13 V HN 0.205 nan 8.190 nan 0.000 0.428 14 T N 3.229 117.864 114.554 0.135 0.000 2.816 14 T HA 0.495 4.845 4.350 0.000 0.000 0.282 14 T C -2.253 172.525 174.700 0.130 0.000 0.993 14 T CA -1.557 60.609 62.100 0.110 0.000 0.994 14 T CB 1.198 70.114 68.868 0.080 0.000 1.025 14 T HN 0.545 nan 8.240 nan 0.000 0.529 15 P HA 0.153 nan 4.420 nan 0.000 0.270 15 P C -0.193 177.167 177.300 0.101 0.000 1.223 15 P CA -0.477 62.697 63.100 0.123 0.000 0.785 15 P CB 0.303 32.062 31.700 0.099 0.000 0.923 16 V N 3.042 123.013 119.914 0.095 0.000 2.585 16 V HA 0.016 4.136 4.120 0.000 0.000 0.296 16 V C 1.086 177.196 176.094 0.027 0.000 1.035 16 V CA 0.566 62.878 62.300 0.021 0.000 1.084 16 V CB -0.287 31.539 31.823 0.005 0.000 0.953 16 V HN 0.530 nan 8.190 nan 0.000 0.483 17 K N 3.243 123.638 120.400 -0.008 0.000 2.288 17 K HA 0.477 4.797 4.320 0.000 0.000 0.234 17 K C -0.430 176.075 176.600 -0.158 0.000 1.037 17 K CA -0.974 55.305 56.287 -0.013 0.000 0.914 17 K CB 1.002 33.583 32.500 0.134 0.000 1.197 17 K HN 0.535 nan 8.250 nan 0.000 0.471 18 N N 1.845 120.431 118.700 -0.190 0.000 2.491 18 N HA 0.028 4.769 4.740 0.000 0.000 0.274 18 N C 0.378 175.661 175.510 -0.378 0.000 1.023 18 N CA -0.093 52.825 53.050 -0.221 0.000 0.902 18 N CB 1.342 39.804 38.487 -0.042 0.000 1.267 18 N HN 0.533 nan 8.380 nan 0.000 0.503 19 Q N 2.473 121.882 119.800 -0.651 0.000 2.436 19 Q HA 0.144 4.484 4.340 0.000 0.000 0.209 19 Q C 0.915 176.952 176.000 0.062 0.000 0.965 19 Q CA 0.742 56.211 55.803 -0.557 0.000 0.910 19 Q CB 0.015 28.407 28.738 -0.577 0.000 0.980 19 Q HN 0.711 nan 8.270 nan 0.000 0.491 20 G N 1.199 109.997 108.800 -0.003 0.000 2.528 20 G HA2 -0.324 3.636 3.960 0.000 0.000 0.262 20 G HA3 -0.324 3.636 3.960 0.000 0.000 0.262 20 G C 0.248 175.118 174.900 -0.050 0.000 1.200 20 G CA 0.234 45.346 45.100 0.018 0.000 0.951 20 G HN 0.303 nan 8.290 nan 0.000 0.566 21 Q N -0.677 119.103 119.800 -0.032 0.000 2.398 21 Q HA 0.127 4.467 4.340 0.000 0.000 0.204 21 Q C 1.784 177.770 176.000 -0.023 0.000 0.932 21 Q CA 0.820 56.586 55.803 -0.062 0.000 0.916 21 Q CB -0.491 28.214 28.738 -0.056 0.000 1.024 21 Q HN 0.785 nan 8.270 nan 0.000 0.504 22 c N 1.720 120.339 118.600 0.032 0.000 2.653 22 c HA 0.416 4.987 4.570 0.000 0.000 0.421 22 c C 1.540 175.680 174.090 0.082 0.000 1.334 22 c CA -0.305 56.064 56.329 0.068 0.000 1.885 22 c CB -0.221 42.361 42.510 0.119 0.000 2.645 22 c HN 0.568 nan 8.230 nan 0.000 0.601 23 G N 4.489 113.341 108.800 0.087 0.000 3.401 23 G HA2 0.248 4.208 3.960 0.000 0.000 0.251 23 G HA3 0.248 4.208 3.960 0.000 0.000 0.251 23 G C 0.825 175.816 174.900 0.152 0.000 0.960 23 G CA 0.405 45.575 45.100 0.117 0.000 1.900 23 G HN 1.130 nan 8.290 nan 0.000 0.645 24 S N -1.141 114.596 115.700 0.062 0.000 2.582 24 S HA -0.039 4.431 4.470 0.000 0.000 0.234 24 S C 2.149 176.591 174.600 -0.264 0.000 0.961 24 S CA 0.182 58.254 58.200 -0.212 0.000 0.953 24 S CB -0.867 62.307 63.200 -0.043 0.000 0.800 24 S HN 0.737 nan 8.310 nan 0.000 0.471 25 C N 1.189 120.454 119.300 -0.058 0.000 2.403 25 C HA -0.088 4.373 4.460 0.000 0.000 0.277 25 C C 2.672 177.584 174.990 -0.131 0.000 1.248 25 C CA 0.600 59.569 59.018 -0.082 0.000 1.762 25 C CB -2.084 25.579 27.740 -0.129 0.000 2.014 25 C HN 0.891 nan 8.230 nan 0.000 0.486 26 W N 2.288 123.535 121.300 -0.089 0.000 2.350 26 W HA 0.026 4.687 4.660 0.000 0.000 0.289 26 W C 2.160 178.591 176.519 -0.146 0.000 1.215 26 W CA 1.251 58.506 57.345 -0.151 0.000 1.236 26 W CB -1.371 27.974 29.460 -0.190 0.000 1.130 26 W HN 0.487 nan 8.180 nan 0.000 0.541 27 A N 0.749 122.988 122.820 -0.969 0.000 1.929 27 A HA -0.030 4.290 4.320 0.000 0.000 0.216 27 A C 1.821 179.079 177.584 -0.543 0.000 1.176 27 A CA 1.180 52.633 52.037 -0.973 0.000 0.628 27 A CB -1.298 16.883 19.000 -1.365 0.000 0.816 27 A HN 0.202 nan 8.150 nan 0.000 0.444 28 F N -0.094 119.592 119.950 -0.441 0.000 2.259 28 F HA -0.069 4.458 4.527 0.000 0.000 0.298 28 F C 2.900 178.578 175.800 -0.202 0.000 1.088 28 F CA 1.336 59.151 58.000 -0.308 0.000 1.358 28 F CB -0.335 38.477 39.000 -0.314 0.000 1.040 28 F HN 0.260 nan 8.300 nan 0.000 0.505 29 S N -0.624 115.062 115.700 -0.023 0.000 2.355 29 S HA -0.167 4.303 4.470 0.000 0.000 0.222 29 S C 2.343 176.966 174.600 0.037 0.000 1.031 29 S CA 1.797 59.988 58.200 -0.016 0.000 0.993 29 S CB -0.455 62.716 63.200 -0.049 0.000 0.859 29 S HN 0.294 nan 8.310 nan 0.000 0.453 30 S N 0.771 116.455 115.700 -0.026 0.000 2.356 30 S HA -0.056 4.414 4.470 0.000 0.000 0.223 30 S C 1.923 176.614 174.600 0.152 0.000 1.032 30 S CA 1.357 59.561 58.200 0.007 0.000 1.005 30 S CB -0.629 62.414 63.200 -0.262 0.000 0.867 30 S HN 0.403 nan 8.310 nan 0.000 0.449 31 V N 1.827 121.734 119.914 -0.012 0.000 2.332 31 V HA -0.171 3.949 4.120 0.000 0.000 0.248 31 V C 2.591 178.709 176.094 0.040 0.000 1.055 31 V CA 1.954 64.242 62.300 -0.019 0.000 1.038 31 V CB -1.477 30.239 31.823 -0.179 0.000 0.651 31 V HN 0.602 nan 8.190 nan 0.000 0.450 32 G N -0.500 108.328 108.800 0.046 0.000 2.446 32 G HA2 -0.242 3.719 3.960 0.000 0.000 0.217 32 G HA3 -0.242 3.719 3.960 0.000 0.000 0.217 32 G C 1.767 176.730 174.900 0.104 0.000 1.168 32 G CA 1.061 46.205 45.100 0.073 0.000 0.771 32 G HN 0.620 nan 8.290 nan 0.000 0.551 33 A N 0.338 123.251 122.820 0.155 0.000 1.930 33 A HA 0.142 4.462 4.320 0.000 0.000 0.217 33 A C 2.443 180.089 177.584 0.103 0.000 1.175 33 A CA 1.225 53.354 52.037 0.153 0.000 0.627 33 A CB -0.347 18.807 19.000 0.257 0.000 0.815 33 A HN 0.358 nan 8.150 nan 0.000 0.443 34 L N -0.666 120.642 121.223 0.143 0.000 2.056 34 L HA -0.180 4.160 4.340 0.000 0.000 0.207 34 L C 2.526 179.420 176.870 0.040 0.000 1.078 34 L CA 1.518 56.411 54.840 0.090 0.000 0.749 34 L CB -0.538 41.604 42.059 0.137 0.000 0.901 34 L HN 0.458 nan 8.230 nan 0.000 0.433 35 E N -0.051 120.174 120.200 0.042 0.000 2.153 35 E HA -0.162 4.189 4.350 0.000 0.000 0.194 35 E C 2.229 178.820 176.600 -0.015 0.000 0.988 35 E CA 0.979 57.388 56.400 0.015 0.000 0.811 35 E CB -0.293 29.425 29.700 0.031 0.000 0.746 35 E HN 0.567 nan 8.360 nan 0.000 0.466 36 G N 1.068 109.875 108.800 0.013 0.000 2.402 36 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 36 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 36 G C 1.574 176.415 174.900 -0.098 0.000 1.162 36 G CA 0.303 45.406 45.100 0.005 0.000 0.777 36 G HN 0.060 nan 8.290 nan 0.000 0.539 37 Q N -0.279 119.488 119.800 -0.054 0.000 2.167 37 Q HA 0.037 4.377 4.340 0.000 0.000 0.202 37 Q C 2.522 178.465 176.000 -0.095 0.000 0.970 37 Q CA 0.547 56.312 55.803 -0.064 0.000 0.855 37 Q CB -0.509 28.213 28.738 -0.026 0.000 0.911 37 Q HN 0.475 nan 8.270 nan 0.000 0.438 38 L N 1.175 122.348 121.223 -0.083 0.000 2.056 38 L HA -0.158 4.183 4.340 0.000 0.000 0.207 38 L C 2.214 179.004 176.870 -0.133 0.000 1.078 38 L CA 1.864 56.658 54.840 -0.077 0.000 0.749 38 L CB -0.442 41.592 42.059 -0.042 0.000 0.901 38 L HN -0.006 nan 8.230 nan 0.000 0.433 39 K N 0.192 120.462 120.400 -0.217 0.000 2.057 39 K HA -0.221 4.099 4.320 0.000 0.000 0.206 39 K C 2.256 178.607 176.600 -0.414 0.000 1.050 39 K CA 1.884 57.983 56.287 -0.315 0.000 0.935 39 K CB -0.337 31.904 32.500 -0.432 0.000 0.715 39 K HN 0.334 nan 8.250 nan 0.000 0.439 40 K N 0.305 120.385 120.400 -0.533 0.000 2.097 40 K HA -0.150 4.170 4.320 0.000 0.000 0.205 40 K C 2.068 178.589 176.600 -0.131 0.000 1.050 40 K CA 1.518 57.592 56.287 -0.355 0.000 0.938 40 K CB -0.057 32.344 32.500 -0.165 0.000 0.718 40 K HN 0.130 nan 8.250 nan 0.000 0.442 41 K N -0.366 119.969 120.400 -0.108 0.000 2.166 41 K HA -0.047 4.274 4.320 0.000 0.000 0.201 41 K C 1.570 178.142 176.600 -0.047 0.000 1.052 41 K CA 1.576 57.831 56.287 -0.054 0.000 0.969 41 K CB 0.267 32.744 32.500 -0.039 0.000 0.761 41 K HN 0.276 nan 8.250 nan 0.000 0.459 42 T N -4.516 110.001 114.554 -0.062 0.000 2.985 42 T HA 0.241 4.591 4.350 0.000 0.000 0.254 42 T C 1.205 175.877 174.700 -0.047 0.000 1.021 42 T CA 0.507 62.581 62.100 -0.043 0.000 0.957 42 T CB 0.814 69.662 68.868 -0.033 0.000 1.047 42 T HN 0.304 nan 8.240 nan 0.000 0.511 43 G N 1.724 110.478 108.800 -0.076 0.000 2.179 43 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 43 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 43 G C -0.148 174.720 174.900 -0.054 0.000 0.977 43 G CA 0.265 45.325 45.100 -0.065 0.000 0.641 43 G HN 0.704 nan 8.290 nan 0.000 0.533 44 K N -0.300 120.066 120.400 -0.056 0.000 2.185 44 K HA 0.705 5.025 4.320 0.000 0.000 0.269 44 K C -0.637 175.937 176.600 -0.045 0.000 0.987 44 K CA -0.934 55.332 56.287 -0.036 0.000 0.865 44 K CB 2.332 34.819 32.500 -0.021 0.000 1.090 44 K HN 0.120 nan 8.250 nan 0.000 0.450 45 L N 5.721 126.930 121.223 -0.024 0.000 2.298 45 L HA 0.520 4.861 4.340 0.000 0.000 0.284 45 L C -1.386 175.488 176.870 0.007 0.000 1.013 45 L CA -0.338 54.494 54.840 -0.013 0.000 0.824 45 L CB 0.640 42.703 42.059 0.007 0.000 1.221 45 L HN 0.641 nan 8.230 nan 0.000 0.418 46 L N 1.751 122.980 121.223 0.009 0.000 2.465 46 L HA 0.687 5.028 4.340 0.000 0.000 0.257 46 L C -0.924 175.959 176.870 0.021 0.000 0.988 46 L CA -1.059 53.792 54.840 0.018 0.000 0.827 46 L CB 1.784 43.853 42.059 0.016 0.000 1.397 46 L HN 0.325 nan 8.230 nan 0.000 0.410 47 N N 2.476 121.191 118.700 0.025 0.000 2.452 47 N HA 0.436 5.177 4.740 0.000 0.000 0.266 47 N C -0.662 174.853 175.510 0.009 0.000 1.175 47 N CA 0.033 53.094 53.050 0.018 0.000 0.945 47 N CB 1.228 39.731 38.487 0.026 0.000 1.063 47 N HN 0.533 nan 8.380 nan 0.000 0.472 48 L N 0.331 121.547 121.223 -0.012 0.000 2.416 48 L HA 0.292 4.632 4.340 0.000 0.000 0.262 48 L C 1.083 177.911 176.870 -0.070 0.000 1.093 48 L CA -0.711 54.120 54.840 -0.015 0.000 0.801 48 L CB 1.001 43.056 42.059 -0.007 0.000 1.191 48 L HN 0.383 nan 8.230 nan 0.000 0.459 49 S N 2.294 117.959 115.700 -0.059 0.000 2.411 49 S HA 0.240 4.710 4.470 0.000 0.000 0.304 49 S C -1.351 173.081 174.600 -0.279 0.000 1.098 49 S CA -1.531 56.594 58.200 -0.125 0.000 1.068 49 S CB 0.519 63.697 63.200 -0.038 0.000 1.032 49 S HN 0.376 nan 8.310 nan 0.000 0.511 50 P HA -0.126 nan 4.420 nan 0.000 0.221 50 P C 1.217 178.254 177.300 -0.437 0.000 1.150 50 P CA 0.724 63.436 63.100 -0.646 0.000 0.800 50 P CB 0.281 31.141 31.700 -1.401 0.000 0.787 51 Q N 1.009 120.665 119.800 -0.239 0.000 2.170 51 Q HA -0.147 4.193 4.340 0.000 0.000 0.203 51 Q C 2.163 177.792 176.000 -0.617 0.000 0.976 51 Q CA 1.718 57.392 55.803 -0.216 0.000 0.858 51 Q CB -1.250 27.468 28.738 -0.033 0.000 0.907 51 Q HN 0.300 nan 8.270 nan 0.000 0.433 52 N N -1.366 116.781 118.700 -0.921 0.000 2.104 52 N HA -0.178 4.562 4.740 0.000 0.000 0.190 52 N C 1.187 176.445 175.510 -0.419 0.000 1.024 52 N CA 0.968 53.448 53.050 -0.949 0.000 0.853 52 N CB 0.019 38.237 38.487 -0.449 0.000 1.008 52 N HN 0.187 nan 8.380 nan 0.000 0.424 53 L N 0.657 121.678 121.223 -0.337 0.000 2.027 53 L HA -0.063 4.277 4.340 0.000 0.000 0.206 53 L C 2.352 179.144 176.870 -0.130 0.000 1.074 53 L CA 0.926 55.615 54.840 -0.251 0.000 0.745 53 L CB -0.994 40.921 42.059 -0.240 0.000 0.898 53 L HN 0.072 nan 8.230 nan 0.000 0.433 54 V N -0.045 119.741 119.914 -0.215 0.000 2.332 54 V HA -0.302 3.818 4.120 0.000 0.000 0.248 54 V C 2.102 178.204 176.094 0.013 0.000 1.055 54 V CA 1.953 64.233 62.300 -0.034 0.000 1.038 54 V CB -0.559 31.213 31.823 -0.084 0.000 0.651 54 V HN 0.413 nan 8.190 nan 0.000 0.450 55 D N -1.043 119.321 120.400 -0.062 0.000 2.194 55 D HA -0.054 4.586 4.640 0.000 0.000 0.204 55 D C 1.844 178.128 176.300 -0.027 0.000 0.964 55 D CA 1.374 55.375 54.000 0.003 0.000 0.846 55 D CB -0.135 40.732 40.800 0.111 0.000 0.962 55 D HN 0.513 nan 8.370 nan 0.000 0.490 56 c N 0.151 118.659 118.600 -0.153 0.000 3.065 56 c HA 0.237 4.807 4.570 0.000 0.000 0.285 56 c C 0.968 174.773 174.090 -0.475 0.000 1.257 56 c CA -0.492 55.689 56.329 -0.248 0.000 1.691 56 c CB 0.140 42.532 42.510 -0.197 0.000 2.089 56 c HN -0.051 nan 8.230 nan 0.000 0.630 57 V N 3.413 123.037 119.914 -0.483 0.000 2.326 57 V HA 0.084 4.204 4.120 0.000 0.000 0.249 57 V C 1.498 177.486 176.094 -0.177 0.000 1.114 57 V CA 0.822 62.893 62.300 -0.382 0.000 1.028 57 V CB -0.079 31.590 31.823 -0.257 0.000 1.170 57 V HN 0.675 nan 8.190 nan 0.000 0.494 58 S N 2.363 117.996 115.700 -0.113 0.000 2.474 58 S HA -0.122 4.348 4.470 0.000 0.000 0.235 58 S C 1.372 175.926 174.600 -0.077 0.000 0.997 58 S CA 0.665 58.825 58.200 -0.066 0.000 0.949 58 S CB -0.099 63.086 63.200 -0.024 0.000 0.766 58 S HN 0.688 nan 8.310 nan 0.000 0.517 59 E N 1.706 121.850 120.200 -0.093 0.000 2.347 59 E HA 0.185 4.535 4.350 0.000 0.000 0.196 59 E C 0.492 176.993 176.600 -0.164 0.000 1.008 59 E CA 0.376 56.719 56.400 -0.096 0.000 0.852 59 E CB -0.160 29.495 29.700 -0.074 0.000 0.783 59 E HN 0.738 nan 8.360 nan 0.000 0.505 60 N N -0.542 118.003 118.700 -0.259 0.000 2.563 60 N HA 0.176 4.916 4.740 0.000 0.000 0.288 60 N C -0.625 174.735 175.510 -0.249 0.000 1.246 60 N CA -0.586 52.215 53.050 -0.415 0.000 0.946 60 N CB 0.821 38.762 38.487 -0.909 0.000 1.213 60 N HN -0.181 nan 8.380 nan 0.000 0.578 61 D N -0.380 119.875 120.400 -0.242 0.000 2.755 61 D HA 0.260 4.900 4.640 0.000 0.000 0.257 61 D C 0.870 177.190 176.300 0.034 0.000 1.291 61 D CA -0.030 53.916 54.000 -0.088 0.000 0.836 61 D CB -0.403 40.341 40.800 -0.094 0.000 1.059 61 D HN 0.772 nan 8.370 nan 0.000 0.486 62 G N 0.221 109.104 108.800 0.139 0.000 2.660 62 G HA2 -0.433 3.527 3.960 0.000 0.000 0.321 62 G HA3 -0.433 3.527 3.960 0.000 0.000 0.321 62 G C 1.495 176.577 174.900 0.304 0.000 1.246 62 G CA 0.499 45.748 45.100 0.249 0.000 1.000 62 G HN 0.448 nan 8.290 nan 0.000 0.550 63 c N 1.926 120.623 118.600 0.163 0.000 2.491 63 c HA 0.379 4.950 4.570 0.000 0.000 0.277 63 c C 2.738 176.903 174.090 0.125 0.000 1.455 63 c CA 0.962 57.374 56.329 0.140 0.000 1.758 63 c CB -1.278 41.276 42.510 0.072 0.000 1.745 63 c HN 1.034 nan 8.230 nan 0.000 0.558 64 G N -0.354 108.507 108.800 0.102 0.000 2.985 64 G HA2 0.468 4.429 3.960 0.000 0.000 0.209 64 G HA3 0.468 4.429 3.960 0.000 0.000 0.209 64 G C 0.667 175.581 174.900 0.022 0.000 1.165 64 G CA 0.880 46.006 45.100 0.044 0.000 0.776 64 G HN 0.847 nan 8.290 nan 0.000 0.541 65 G N -2.327 106.532 108.800 0.099 0.000 2.423 65 G HA2 0.525 4.485 3.960 0.000 0.000 0.684 65 G HA3 0.525 4.485 3.960 0.000 0.000 0.684 65 G C -0.210 174.412 174.900 -0.463 0.000 1.309 65 G CA -0.280 44.803 45.100 -0.028 0.000 0.950 65 G HN 1.611 nan 8.290 nan 0.000 0.587 66 G N -1.725 106.508 108.800 -0.945 0.000 2.322 66 G HA2 0.665 4.626 3.960 0.000 0.000 0.295 66 G HA3 0.665 4.626 3.960 0.000 0.000 0.295 66 G C -1.923 172.222 174.900 -1.258 0.000 1.369 66 G CA -0.456 43.748 45.100 -1.494 0.000 0.821 66 G HN 1.230 nan 8.290 nan 0.000 0.536 67 Y N -0.318 119.540 120.300 -0.737 0.000 2.468 67 Y HA 0.544 5.094 4.550 0.000 0.000 0.342 67 Y C 1.548 177.210 175.900 -0.397 0.000 1.021 67 Y CA -0.879 56.969 58.100 -0.420 0.000 1.079 67 Y CB 2.178 40.438 38.460 -0.334 0.000 1.226 67 Y HN 0.422 nan 8.280 nan 0.000 0.460 68 M N 0.139 119.657 119.600 -0.138 0.000 2.229 68 M HA -0.129 4.351 4.480 0.000 0.000 0.264 68 M C 2.086 177.982 176.300 -0.673 0.000 1.063 68 M CA 1.877 56.937 55.300 -0.401 0.000 1.114 68 M CB -0.781 31.618 32.600 -0.335 0.000 1.387 68 M HN 0.867 nan 8.290 nan 0.000 0.420 69 T N -1.711 112.572 114.554 -0.452 0.000 2.720 69 T HA -0.162 4.188 4.350 0.000 0.000 0.268 69 T C 1.648 176.093 174.700 -0.426 0.000 1.037 69 T CA 1.992 63.678 62.100 -0.690 0.000 1.144 69 T CB -1.002 67.384 68.868 -0.804 0.000 0.864 69 T HN 0.511 nan 8.240 nan 0.000 0.444 70 N N 1.657 120.199 118.700 -0.264 0.000 2.244 70 N HA 0.097 4.838 4.740 0.000 0.000 0.183 70 N C 2.276 177.742 175.510 -0.072 0.000 1.016 70 N CA 0.799 53.769 53.050 -0.133 0.000 0.866 70 N CB -0.290 38.096 38.487 -0.168 0.000 0.980 70 N HN 0.562 nan 8.380 nan 0.000 0.430 71 A N 0.824 123.545 122.820 -0.166 0.000 1.898 71 A HA -0.079 4.241 4.320 0.000 0.000 0.216 71 A C 1.615 179.239 177.584 0.066 0.000 1.181 71 A CA 1.044 53.060 52.037 -0.033 0.000 0.620 71 A CB -0.634 18.325 19.000 -0.068 0.000 0.819 71 A HN 0.149 nan 8.150 nan 0.000 0.442 72 F N -0.039 119.962 119.950 0.085 0.000 2.146 72 F HA -0.122 4.405 4.527 0.000 0.000 0.298 72 F C 2.566 178.453 175.800 0.145 0.000 1.096 72 F CA 1.303 59.369 58.000 0.109 0.000 1.275 72 F CB -1.008 38.056 39.000 0.105 0.000 1.008 72 F HN 0.350 nan 8.300 nan 0.000 0.480 73 Q N -0.879 119.127 119.800 0.343 0.000 2.119 73 Q HA -0.254 4.086 4.340 0.000 0.000 0.201 73 Q C 2.258 178.352 176.000 0.156 0.000 0.972 73 Q CA 1.559 57.517 55.803 0.258 0.000 0.847 73 Q CB -0.458 28.430 28.738 0.251 0.000 0.903 73 Q HN 0.531 nan 8.270 nan 0.000 0.433 74 Y N 0.099 120.431 120.300 0.054 0.000 2.145 74 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 74 Y C 1.887 177.781 175.900 -0.011 0.000 1.145 74 Y CA 1.686 59.789 58.100 0.005 0.000 1.148 74 Y CB -0.511 37.941 38.460 -0.012 0.000 0.981 74 Y HN -0.065 nan 8.280 nan 0.000 0.507 75 V N 1.562 121.399 119.914 -0.127 0.000 2.332 75 V HA -0.376 3.745 4.120 0.000 0.000 0.248 75 V C 2.536 178.509 176.094 -0.201 0.000 1.055 75 V CA 2.399 64.564 62.300 -0.226 0.000 1.038 75 V CB -0.999 30.864 31.823 0.068 0.000 0.651 75 V HN 0.608 nan 8.190 nan 0.000 0.450 76 Q N 0.283 120.044 119.800 -0.066 0.000 2.020 76 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 76 Q C 2.307 178.245 176.000 -0.103 0.000 0.982 76 Q CA 1.926 57.699 55.803 -0.050 0.000 0.838 76 Q CB -0.122 28.624 28.738 0.015 0.000 0.899 76 Q HN 0.594 nan 8.270 nan 0.000 0.423 77 K N 0.157 120.486 120.400 -0.117 0.000 2.211 77 K HA -0.114 4.206 4.320 0.000 0.000 0.203 77 K C 1.702 178.183 176.600 -0.199 0.000 1.050 77 K CA 1.207 57.423 56.287 -0.118 0.000 0.945 77 K CB -0.082 32.380 32.500 -0.064 0.000 0.732 77 K HN 0.208 nan 8.250 nan 0.000 0.451 78 N N 0.936 119.397 118.700 -0.398 0.000 2.463 78 N HA -0.051 4.689 4.740 0.000 0.000 0.181 78 N C -0.481 174.829 175.510 -0.333 0.000 1.078 78 N CA 0.281 53.024 53.050 -0.511 0.000 0.902 78 N CB 0.213 38.020 38.487 -1.133 0.000 0.970 78 N HN 0.022 nan 8.380 nan 0.000 0.451 79 R N -1.772 118.592 120.500 -0.226 0.000 3.776 79 R HA -0.118 4.222 4.340 0.000 0.000 0.312 79 R C -0.071 176.190 176.300 -0.066 0.000 1.181 79 R CA 0.401 56.438 56.100 -0.104 0.000 0.836 79 R CB -2.114 28.160 30.300 -0.043 0.000 1.324 79 R HN 0.413 nan 8.270 nan 0.000 0.501 80 G N -0.335 108.383 108.800 -0.137 0.000 2.353 80 G HA2 0.331 4.291 3.960 0.000 0.000 0.308 80 G HA3 0.331 4.291 3.960 0.000 0.000 0.308 80 G C -1.452 173.421 174.900 -0.045 0.000 1.418 80 G CA -0.458 44.631 45.100 -0.019 0.000 0.966 80 G HN 0.127 nan 8.290 nan 0.000 0.638 81 I N 0.117 120.762 120.570 0.126 0.000 2.730 81 I HA 0.513 4.683 4.170 0.000 0.000 0.298 81 I C -0.976 175.312 176.117 0.285 0.000 1.089 81 I CA -1.051 60.371 61.300 0.204 0.000 1.041 81 I CB 1.991 40.067 38.000 0.126 0.000 1.235 81 I HN 0.530 nan 8.210 nan 0.000 0.423 82 D N 3.909 124.519 120.400 0.349 0.000 2.383 82 D HA 0.260 4.900 4.640 0.000 0.000 0.248 82 D C -0.142 176.242 176.300 0.139 0.000 1.170 82 D CA 0.055 54.197 54.000 0.237 0.000 0.977 82 D CB 1.496 42.467 40.800 0.286 0.000 1.120 82 D HN 0.578 nan 8.370 nan 0.000 0.481 83 S N -0.246 115.516 115.700 0.104 0.000 2.632 83 S HA 0.094 4.565 4.470 0.000 0.000 0.267 83 S C 1.071 175.719 174.600 0.082 0.000 1.276 83 S CA -0.541 57.701 58.200 0.070 0.000 0.998 83 S CB 1.757 64.988 63.200 0.053 0.000 0.953 83 S HN 0.416 nan 8.310 nan 0.000 0.547 84 E N 0.829 121.062 120.200 0.055 0.000 2.118 84 E HA -0.187 4.163 4.350 0.000 0.000 0.195 84 E C 1.072 177.726 176.600 0.091 0.000 0.992 84 E CA 1.902 58.340 56.400 0.064 0.000 0.804 84 E CB -0.445 29.279 29.700 0.040 0.000 0.741 84 E HN 0.709 nan 8.360 nan 0.000 0.458 85 D N -0.310 120.132 120.400 0.069 0.000 2.178 85 D HA -0.079 4.561 4.640 0.000 0.000 0.202 85 D C 1.604 177.939 176.300 0.058 0.000 0.974 85 D CA 1.388 55.424 54.000 0.059 0.000 0.841 85 D CB -0.180 40.645 40.800 0.041 0.000 0.953 85 D HN 0.356 nan 8.370 nan 0.000 0.478 86 A N -0.707 122.154 122.820 0.069 0.000 2.072 86 A HA -0.094 4.226 4.320 0.000 0.000 0.216 86 A C 0.422 178.056 177.584 0.084 0.000 1.156 86 A CA 0.587 52.653 52.037 0.049 0.000 0.701 86 A CB 0.020 19.042 19.000 0.037 0.000 0.816 86 A HN 0.204 nan 8.150 nan 0.000 0.458 87 Y N -0.135 120.174 120.300 0.016 0.000 2.544 87 Y HA 0.386 4.936 4.550 0.000 0.000 0.347 87 Y C -3.060 172.863 175.900 0.037 0.000 1.089 87 Y CA -3.528 54.589 58.100 0.027 0.000 1.230 87 Y CB 0.852 39.343 38.460 0.052 0.000 1.101 87 Y HN 0.030 nan 8.280 nan 0.000 0.641 88 P HA -0.049 nan 4.420 nan 0.000 0.267 88 P C -0.917 176.520 177.300 0.228 0.000 1.200 88 P CA 0.411 63.626 63.100 0.192 0.000 0.772 88 P CB 0.425 32.194 31.700 0.114 0.000 0.855 89 Y N 3.478 123.820 120.300 0.070 0.000 2.377 89 Y HA 0.248 4.799 4.550 0.000 0.000 0.330 89 Y C 1.123 177.065 175.900 0.071 0.000 1.108 89 Y CA 0.032 58.162 58.100 0.050 0.000 1.308 89 Y CB 0.575 39.071 38.460 0.061 0.000 1.216 89 Y HN 0.190 nan 8.280 nan 0.000 0.518 90 V N 2.027 121.617 119.914 -0.540 0.000 3.432 90 V HA 0.382 4.503 4.120 0.000 0.000 0.298 90 V C 1.095 176.872 176.094 -0.528 0.000 1.464 90 V CA 0.296 62.371 62.300 -0.375 0.000 1.046 90 V CB 0.062 31.782 31.823 -0.172 0.000 0.887 90 V HN 1.256 nan 8.190 nan 0.000 0.441 91 G N 0.360 108.475 108.800 -1.143 0.000 2.168 91 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 91 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 91 G C -0.021 174.729 174.900 -0.250 0.000 0.997 91 G CA 0.961 45.695 45.100 -0.610 0.000 0.708 91 G HN 0.768 nan 8.290 nan 0.000 0.520 92 Q N -1.023 118.634 119.800 -0.239 0.000 2.377 92 Q HA 0.443 4.783 4.340 0.000 0.000 0.279 92 Q C -0.656 175.299 176.000 -0.075 0.000 1.049 92 Q CA -0.828 54.912 55.803 -0.105 0.000 0.825 92 Q CB 1.896 30.586 28.738 -0.081 0.000 1.401 92 Q HN 0.349 nan 8.270 nan 0.000 0.404 93 E N 1.664 121.849 120.200 -0.025 0.000 2.360 93 E HA 0.104 4.454 4.350 0.000 0.000 0.269 93 E C -0.855 175.748 176.600 0.006 0.000 1.022 93 E CA 0.412 56.812 56.400 0.001 0.000 0.887 93 E CB 0.730 30.442 29.700 0.021 0.000 0.990 93 E HN 0.374 nan 8.360 nan 0.000 0.426 94 E N 1.320 121.537 120.200 0.028 0.000 2.433 94 E HA 0.220 4.570 4.350 0.000 0.000 0.273 94 E C -0.948 175.688 176.600 0.060 0.000 0.950 94 E CA -0.938 55.485 56.400 0.037 0.000 0.796 94 E CB 1.480 31.205 29.700 0.040 0.000 1.330 94 E HN 0.594 nan 8.360 nan 0.000 0.455 95 S N -0.432 115.299 115.700 0.051 0.000 2.566 95 S HA -0.013 4.457 4.470 0.000 0.000 0.280 95 S C 0.509 175.173 174.600 0.106 0.000 1.343 95 S CA -0.828 57.408 58.200 0.060 0.000 1.036 95 S CB 0.528 63.752 63.200 0.040 0.000 0.866 95 S HN 0.651 nan 8.310 nan 0.000 0.526 96 c N 5.178 123.851 118.600 0.121 0.000 2.651 96 c HA 0.312 4.882 4.570 0.000 0.000 0.410 96 c C 0.682 174.887 174.090 0.191 0.000 1.372 96 c CA -0.400 56.050 56.329 0.201 0.000 1.707 96 c CB -1.483 41.131 42.510 0.174 0.000 2.501 96 c HN 0.866 nan 8.230 nan 0.000 0.598 97 M N 6.921 126.658 119.600 0.229 0.000 2.876 97 M HA 0.124 4.605 4.480 0.000 0.000 0.367 97 M C -0.316 175.986 176.300 0.003 0.000 1.242 97 M CA -0.352 54.929 55.300 -0.031 0.000 0.889 97 M CB -0.630 31.778 32.600 -0.319 0.000 1.353 97 M HN 0.855 nan 8.290 nan 0.000 0.511 98 Y N 2.216 122.670 120.300 0.256 0.000 2.610 98 Y HA 0.095 4.645 4.550 0.000 0.000 0.332 98 Y C 0.048 176.023 175.900 0.125 0.000 1.201 98 Y CA 0.810 59.096 58.100 0.310 0.000 1.465 98 Y CB 0.358 39.005 38.460 0.311 0.000 1.283 98 Y HN 0.278 nan 8.280 nan 0.000 0.563 99 N N 8.387 126.637 118.700 -0.750 0.000 2.491 99 N HA 0.283 5.023 4.740 0.000 0.000 0.274 99 N C -2.245 172.747 175.510 -0.863 0.000 1.023 99 N CA -2.354 50.329 53.050 -0.612 0.000 0.902 99 N CB 1.943 40.246 38.487 -0.306 0.000 1.267 99 N HN 0.385 nan 8.380 nan 0.000 0.503 100 P HA -0.134 nan 4.420 nan 0.000 0.219 100 P C 1.053 178.269 177.300 -0.140 0.000 1.146 100 P CA 1.347 64.272 63.100 -0.292 0.000 0.808 100 P CB 0.040 31.737 31.700 -0.004 0.000 0.779 101 T N -3.559 110.911 114.554 -0.139 0.000 2.962 101 T HA -0.008 4.342 4.350 0.000 0.000 0.270 101 T C 1.971 176.633 174.700 -0.065 0.000 1.088 101 T CA 1.312 63.367 62.100 -0.075 0.000 1.127 101 T CB -1.307 67.521 68.868 -0.066 0.000 0.883 101 T HN 0.145 nan 8.240 nan 0.000 0.493 102 G N 0.512 109.251 108.800 -0.102 0.000 3.189 102 G HA2 0.157 4.117 3.960 0.000 0.000 0.225 102 G HA3 0.157 4.117 3.960 0.000 0.000 0.225 102 G C 0.299 175.201 174.900 0.004 0.000 1.159 102 G CA -0.657 44.415 45.100 -0.047 0.000 0.763 102 G HN 0.596 nan 8.290 nan 0.000 0.549 103 K N 0.774 121.182 120.400 0.012 0.000 2.504 103 K HA 0.221 4.542 4.320 0.000 0.000 0.278 103 K C 0.966 177.611 176.600 0.075 0.000 1.025 103 K CA 0.481 56.828 56.287 0.101 0.000 1.093 103 K CB 0.551 33.120 32.500 0.115 0.000 0.873 103 K HN 0.054 nan 8.250 nan 0.000 0.483 104 A N 3.373 126.246 122.820 0.087 0.000 2.390 104 A HA 0.433 4.753 4.320 0.000 0.000 0.225 104 A C -0.181 177.432 177.584 0.048 0.000 1.232 104 A CA 0.516 52.587 52.037 0.057 0.000 0.964 104 A CB 0.614 19.645 19.000 0.052 0.000 1.064 104 A HN 0.744 nan 8.150 nan 0.000 0.525 105 A N -0.405 122.451 122.820 0.060 0.000 2.612 105 A HA 0.696 5.016 4.320 0.000 0.000 0.293 105 A C -1.104 176.506 177.584 0.044 0.000 1.075 105 A CA -0.607 51.456 52.037 0.043 0.000 0.680 105 A CB 1.046 20.070 19.000 0.041 0.000 1.279 105 A HN 0.108 nan 8.150 nan 0.000 0.411 106 K N -0.645 119.771 120.400 0.027 0.000 2.395 106 K HA 0.729 5.050 4.320 0.000 0.000 0.245 106 K C -1.503 175.106 176.600 0.014 0.000 1.017 106 K CA -0.573 55.723 56.287 0.015 0.000 0.852 106 K CB 2.287 34.792 32.500 0.007 0.000 1.311 106 K HN 0.760 nan 8.250 nan 0.000 0.452 107 C N 0.896 120.200 119.300 0.008 0.000 2.535 107 C HA 0.420 4.880 4.460 0.000 0.000 0.319 107 C C 0.328 175.317 174.990 -0.002 0.000 1.171 107 C CA -0.546 58.480 59.018 0.014 0.000 1.394 107 C CB 0.789 28.567 27.740 0.065 0.000 1.990 107 C HN 0.912 nan 8.230 nan 0.000 0.466 108 R N 2.942 123.432 120.500 -0.016 0.000 2.426 108 R HA 0.411 4.751 4.340 0.000 0.000 0.263 108 R C 1.041 177.309 176.300 -0.052 0.000 0.961 108 R CA 0.739 56.820 56.100 -0.031 0.000 1.086 108 R CB 0.291 30.571 30.300 -0.033 0.000 1.186 108 R HN 1.135 nan 8.270 nan 0.000 0.537 109 G N 0.672 109.457 108.800 -0.025 0.000 2.337 109 G HA2 -0.206 3.754 3.960 0.000 0.000 0.197 109 G HA3 -0.206 3.754 3.960 0.000 0.000 0.197 109 G C -1.375 173.502 174.900 -0.039 0.000 1.238 109 G CA -0.430 44.642 45.100 -0.048 0.000 1.119 109 G HN 0.236 nan 8.290 nan 0.000 0.514 110 Y N -1.535 118.672 120.300 -0.154 0.000 2.705 110 Y HA 0.906 5.456 4.550 0.000 0.000 0.332 110 Y C -0.474 175.204 175.900 -0.369 0.000 1.221 110 Y CA -1.545 56.368 58.100 -0.312 0.000 1.059 110 Y CB 0.889 39.262 38.460 -0.145 0.000 1.298 110 Y HN 0.801 nan 8.280 nan 0.000 0.459 111 R N 0.816 121.062 120.500 -0.424 0.000 2.673 111 R HA 0.464 4.805 4.340 0.000 0.000 0.281 111 R C -1.550 174.589 176.300 -0.268 0.000 0.991 111 R CA -1.007 54.817 56.100 -0.461 0.000 0.896 111 R CB 2.909 32.753 30.300 -0.760 0.000 1.201 111 R HN 0.782 nan 8.270 nan 0.000 0.457 112 E N 1.743 121.918 120.200 -0.041 0.000 2.202 112 E HA 0.325 4.675 4.350 0.000 0.000 0.272 112 E C -0.584 176.051 176.600 0.059 0.000 0.951 112 E CA -0.933 55.491 56.400 0.039 0.000 0.813 112 E CB 1.871 31.617 29.700 0.077 0.000 1.151 112 E HN 0.207 nan 8.360 nan 0.000 0.398 113 I N 3.252 123.880 120.570 0.096 0.000 2.472 113 I HA 0.158 4.328 4.170 0.000 0.000 0.290 113 I C -2.169 173.987 176.117 0.064 0.000 1.016 113 I CA -2.282 59.083 61.300 0.108 0.000 1.348 113 I CB 0.300 38.370 38.000 0.116 0.000 1.417 113 I HN 0.276 nan 8.210 nan 0.000 0.521 114 P HA -0.042 nan 4.420 nan 0.000 0.261 114 P C -0.307 177.014 177.300 0.036 0.000 1.183 114 P CA -0.087 63.038 63.100 0.041 0.000 0.761 114 P CB 0.240 31.965 31.700 0.043 0.000 0.785 115 E N 2.768 122.983 120.200 0.025 0.000 2.558 115 E HA 0.025 4.375 4.350 0.000 0.000 0.255 115 E C 1.243 177.859 176.600 0.027 0.000 0.968 115 E CA 1.004 57.417 56.400 0.021 0.000 0.939 115 E CB -0.367 29.340 29.700 0.013 0.000 0.921 115 E HN 0.788 nan 8.360 nan 0.000 0.477 116 G N 4.276 113.093 108.800 0.029 0.000 2.189 116 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 116 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 116 G C 0.311 175.244 174.900 0.055 0.000 0.975 116 G CA 0.385 45.509 45.100 0.041 0.000 0.644 116 G HN 0.614 nan 8.290 nan 0.000 0.537 117 N N 1.155 119.887 118.700 0.054 0.000 2.602 117 N HA 0.273 5.014 4.740 0.000 0.000 0.238 117 N C 1.303 176.871 175.510 0.096 0.000 1.084 117 N CA 0.066 53.155 53.050 0.066 0.000 0.952 117 N CB 0.300 38.821 38.487 0.057 0.000 1.244 117 N HN 0.564 nan 8.380 nan 0.000 0.512 118 E N 1.297 121.579 120.200 0.137 0.000 2.268 118 E HA -0.180 4.171 4.350 0.000 0.000 0.195 118 E C 1.027 177.766 176.600 0.231 0.000 0.995 118 E CA 0.731 57.287 56.400 0.260 0.000 0.836 118 E CB 0.362 30.269 29.700 0.345 0.000 0.763 118 E HN 0.319 nan 8.360 nan 0.000 0.491 119 K N 1.356 121.823 120.400 0.112 0.000 2.103 119 K HA -0.010 4.311 4.320 0.000 0.000 0.204 119 K C 1.755 178.396 176.600 0.068 0.000 1.052 119 K CA 1.195 57.514 56.287 0.053 0.000 0.945 119 K CB -0.260 32.254 32.500 0.023 0.000 0.722 119 K HN 0.062 nan 8.250 nan 0.000 0.443 120 A N 0.441 123.311 122.820 0.083 0.000 1.929 120 A HA -0.040 4.281 4.320 0.000 0.000 0.216 120 A C 2.030 179.680 177.584 0.109 0.000 1.176 120 A CA 1.282 53.370 52.037 0.085 0.000 0.628 120 A CB -0.570 18.477 19.000 0.078 0.000 0.816 120 A HN 0.328 nan 8.150 nan 0.000 0.444 121 L N 0.210 121.510 121.223 0.129 0.000 2.056 121 L HA -0.090 4.250 4.340 0.000 0.000 0.207 121 L C 2.254 179.265 176.870 0.234 0.000 1.078 121 L CA 2.577 57.487 54.840 0.117 0.000 0.749 121 L CB -0.605 41.428 42.059 -0.043 0.000 0.901 121 L HN 0.455 nan 8.230 nan 0.000 0.433 122 K N -0.782 119.813 120.400 0.324 0.000 2.063 122 K HA -0.258 4.062 4.320 0.000 0.000 0.208 122 K C 2.349 178.998 176.600 0.082 0.000 1.048 122 K CA 1.555 57.897 56.287 0.091 0.000 0.928 122 K CB -0.078 32.242 32.500 -0.300 0.000 0.713 122 K HN 0.145 nan 8.250 nan 0.000 0.442 123 R N 0.287 120.830 120.500 0.072 0.000 2.081 123 R HA -0.050 4.290 4.340 0.000 0.000 0.235 123 R C 2.171 178.522 176.300 0.084 0.000 1.131 123 R CA 1.650 57.795 56.100 0.075 0.000 0.960 123 R CB -0.554 29.779 30.300 0.056 0.000 0.856 123 R HN 0.371 nan 8.270 nan 0.000 0.436 124 A N -0.338 122.526 122.820 0.072 0.000 1.877 124 A HA -0.129 4.191 4.320 0.000 0.000 0.216 124 A C 2.277 179.841 177.584 -0.033 0.000 1.186 124 A CA 1.776 53.794 52.037 -0.031 0.000 0.620 124 A CB -0.764 18.238 19.000 0.003 0.000 0.822 124 A HN 0.156 nan 8.150 nan 0.000 0.443 125 V N -0.103 119.897 119.914 0.144 0.000 2.332 125 V HA -0.267 3.853 4.120 0.000 0.000 0.248 125 V C 3.056 179.360 176.094 0.351 0.000 1.055 125 V CA 2.040 64.504 62.300 0.274 0.000 1.038 125 V CB -1.281 30.855 31.823 0.522 0.000 0.651 125 V HN 0.627 nan 8.190 nan 0.000 0.450 126 A N -0.111 122.920 122.820 0.352 0.000 1.902 126 A HA -0.203 4.117 4.320 0.000 0.000 0.217 126 A C 2.380 180.068 177.584 0.173 0.000 1.181 126 A CA 1.867 54.063 52.037 0.265 0.000 0.623 126 A CB -0.395 18.764 19.000 0.264 0.000 0.818 126 A HN 0.540 nan 8.150 nan 0.000 0.443 127 R N -1.290 119.266 120.500 0.094 0.000 2.140 127 R HA 0.097 4.438 4.340 0.000 0.000 0.213 127 R C 1.823 178.105 176.300 -0.030 0.000 1.059 127 R CA 1.132 57.252 56.100 0.033 0.000 1.000 127 R CB -0.089 30.215 30.300 0.007 0.000 0.910 127 R HN 0.394 nan 8.270 nan 0.000 0.455 128 V N -0.728 119.098 119.914 -0.146 0.000 2.521 128 V HA 0.298 4.418 4.120 0.000 0.000 0.239 128 V C 1.129 177.062 176.094 -0.267 0.000 1.053 128 V CA 1.229 63.360 62.300 -0.282 0.000 1.073 128 V CB 0.326 31.706 31.823 -0.738 0.000 0.746 128 V HN 0.627 nan 8.190 nan 0.000 0.476 129 G N -0.387 108.193 108.800 -0.366 0.000 2.270 129 G HA2 0.026 3.986 3.960 0.000 0.000 0.268 129 G HA3 0.026 3.986 3.960 0.000 0.000 0.268 129 G C -3.215 171.384 174.900 -0.502 0.000 1.312 129 G CA -0.727 43.807 45.100 -0.943 0.000 1.050 129 G HN 0.133 nan 8.290 nan 0.000 0.474 130 P HA 0.411 nan 4.420 nan 0.000 0.264 130 P C -0.277 177.031 177.300 0.014 0.000 1.193 130 P CA -0.004 63.074 63.100 -0.037 0.000 0.763 130 P CB 1.109 32.831 31.700 0.036 0.000 0.810 131 V N 3.521 123.480 119.914 0.076 0.000 2.555 131 V HA 0.264 4.384 4.120 0.000 0.000 0.302 131 V C 0.217 176.383 176.094 0.121 0.000 1.038 131 V CA -0.475 61.895 62.300 0.116 0.000 0.887 131 V CB 2.077 33.960 31.823 0.100 0.000 0.991 131 V HN 0.409 nan 8.190 nan 0.000 0.434 132 S N 3.231 119.042 115.700 0.185 0.000 2.528 132 S HA 0.610 5.080 4.470 0.000 0.000 0.277 132 S C -0.185 174.457 174.600 0.071 0.000 1.297 132 S CA -0.430 57.857 58.200 0.145 0.000 1.052 132 S CB 1.143 64.493 63.200 0.250 0.000 0.917 132 S HN 0.896 nan 8.310 nan 0.000 0.492 133 V N -0.333 119.578 119.914 -0.005 0.000 3.159 133 V HA 1.028 5.148 4.120 0.000 0.000 0.308 133 V C -0.617 175.431 176.094 -0.078 0.000 1.190 133 V CA -1.275 60.994 62.300 -0.051 0.000 1.037 133 V CB 1.525 33.275 31.823 -0.121 0.000 1.060 133 V HN 0.914 nan 8.190 nan 0.000 0.437 134 A N 3.045 125.823 122.820 -0.070 0.000 2.374 134 A HA 1.019 5.339 4.320 0.000 0.000 0.317 134 A C -0.511 177.029 177.584 -0.073 0.000 1.094 134 A CA -0.522 51.467 52.037 -0.080 0.000 0.765 134 A CB 1.356 20.333 19.000 -0.038 0.000 1.268 134 A HN 1.974 nan 8.150 nan 0.000 0.438 135 I N -2.048 118.471 120.570 -0.085 0.000 3.354 135 I HA 0.640 4.811 4.170 0.000 0.000 0.316 135 I C -1.307 174.759 176.117 -0.086 0.000 1.182 135 I CA -0.962 60.298 61.300 -0.067 0.000 0.942 135 I CB 2.187 40.148 38.000 -0.065 0.000 1.299 135 I HN 0.448 nan 8.210 nan 0.000 0.473 136 D N 2.225 122.581 120.400 -0.073 0.000 2.456 136 D HA 0.566 5.207 4.640 0.000 0.000 0.219 136 D C 0.060 176.228 176.300 -0.221 0.000 1.126 136 D CA -0.300 53.648 54.000 -0.087 0.000 0.890 136 D CB 1.292 42.084 40.800 -0.013 0.000 1.025 136 D HN 0.742 nan 8.370 nan 0.000 0.511 137 A N 2.859 125.428 122.820 -0.419 0.000 2.708 137 A HA 0.191 4.512 4.320 0.000 0.000 0.293 137 A C 1.446 178.771 177.584 -0.430 0.000 1.303 137 A CA -0.013 51.443 52.037 -0.968 0.000 0.949 137 A CB -0.250 17.745 19.000 -1.674 0.000 1.121 137 A HN 0.449 nan 8.150 nan 0.000 0.542 138 S N -0.901 114.705 115.700 -0.157 0.000 2.528 138 S HA 0.201 4.671 4.470 0.000 0.000 0.219 138 S C 0.462 175.098 174.600 0.060 0.000 0.985 138 S CA -0.016 58.164 58.200 -0.032 0.000 0.914 138 S CB -0.378 62.811 63.200 -0.019 0.000 0.776 138 S HN 0.211 nan 8.310 nan 0.000 0.526 139 L N 2.456 123.753 121.223 0.123 0.000 2.436 139 L HA 0.368 4.708 4.340 0.000 0.000 0.265 139 L C 1.770 178.813 176.870 0.287 0.000 1.168 139 L CA 0.372 55.337 54.840 0.209 0.000 0.815 139 L CB -0.026 42.189 42.059 0.261 0.000 1.109 139 L HN 0.139 nan 8.230 nan 0.000 0.462 140 T N -0.078 114.641 114.554 0.276 0.000 2.720 140 T HA -0.178 4.172 4.350 0.000 0.000 0.268 140 T C 1.861 176.836 174.700 0.457 0.000 1.037 140 T CA 1.816 64.133 62.100 0.362 0.000 1.144 140 T CB -0.103 68.961 68.868 0.326 0.000 0.864 140 T HN 0.821 nan 8.240 nan 0.000 0.444 141 S N 1.249 117.207 115.700 0.429 0.000 2.383 141 S HA -0.127 4.344 4.470 0.000 0.000 0.229 141 S C 1.819 176.748 174.600 0.549 0.000 1.030 141 S CA 0.905 59.409 58.200 0.507 0.000 1.002 141 S CB -0.888 62.622 63.200 0.517 0.000 0.829 141 S HN 0.482 nan 8.310 nan 0.000 0.467 142 F N 2.392 122.525 119.950 0.304 0.000 2.163 142 F HA 0.037 4.565 4.527 0.000 0.000 0.297 142 F C 2.790 178.781 175.800 0.317 0.000 1.094 142 F CA 1.571 59.580 58.000 0.015 0.000 1.290 142 F CB -0.591 38.364 39.000 -0.076 0.000 1.017 142 F HN 0.292 nan 8.300 nan 0.000 0.483 143 Q N -0.481 119.619 119.800 0.500 0.000 2.124 143 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 143 Q C 1.133 177.122 176.000 -0.019 0.000 0.977 143 Q CA 1.903 57.898 55.803 0.320 0.000 0.850 143 Q CB -0.383 28.238 28.738 -0.196 0.000 0.901 143 Q HN 0.477 nan 8.270 nan 0.000 0.429 144 F N -0.051 120.061 119.950 0.270 0.000 2.660 144 F HA 0.187 4.715 4.527 0.000 0.000 0.297 144 F C -0.033 175.767 175.800 -0.000 0.000 1.132 144 F CA -0.910 57.157 58.000 0.111 0.000 1.372 144 F CB 0.009 39.065 39.000 0.094 0.000 1.003 144 F HN 0.090 nan 8.300 nan 0.000 0.524 145 Y N 1.322 121.565 120.300 -0.095 0.000 2.597 145 Y HA 0.101 4.652 4.550 0.000 0.000 0.336 145 Y C 1.354 177.046 175.900 -0.347 0.000 1.216 145 Y CA 0.326 58.289 58.100 -0.229 0.000 1.463 145 Y CB 0.908 39.085 38.460 -0.472 0.000 1.303 145 Y HN 0.155 nan 8.280 nan 0.000 0.576 146 S N 2.567 117.570 115.700 -1.161 0.000 3.171 146 S HA 0.438 4.908 4.470 0.000 0.000 0.258 146 S C -0.454 173.537 174.600 -1.015 0.000 1.083 146 S CA -0.390 57.285 58.200 -0.876 0.000 0.801 146 S CB 0.544 63.498 63.200 -0.411 0.000 0.831 146 S HN 0.473 nan 8.310 nan 0.000 0.462 147 K N 0.655 120.472 120.400 -0.972 0.000 2.522 147 K HA 0.666 4.986 4.320 0.000 0.000 0.275 147 K C 0.110 176.592 176.600 -0.197 0.000 1.006 147 K CA 0.082 56.081 56.287 -0.481 0.000 0.890 147 K CB 1.236 33.597 32.500 -0.233 0.000 1.475 147 K HN 0.698 nan 8.250 nan 0.000 0.441 148 G N -0.417 108.397 108.800 0.025 0.000 2.796 148 G HA2 -0.210 3.750 3.960 0.000 0.000 0.571 148 G HA3 -0.210 3.750 3.960 0.000 0.000 0.571 148 G C -0.985 174.070 174.900 0.260 0.000 1.370 148 G CA -0.590 44.585 45.100 0.125 0.000 0.856 148 G HN 0.277 nan 8.290 nan 0.000 0.538 149 V N 1.453 121.488 119.914 0.201 0.000 2.372 149 V HA 0.347 4.467 4.120 0.000 0.000 0.261 149 V C 0.571 176.845 176.094 0.300 0.000 1.055 149 V CA -0.202 62.230 62.300 0.220 0.000 0.930 149 V CB 0.491 32.421 31.823 0.179 0.000 1.031 149 V HN 0.817 nan 8.190 nan 0.000 0.479 150 Y N 6.565 126.986 120.300 0.202 0.000 2.620 150 Y HA 0.302 4.853 4.550 0.000 0.000 0.330 150 Y C -0.601 175.482 175.900 0.305 0.000 1.186 150 Y CA 0.006 58.234 58.100 0.213 0.000 1.467 150 Y CB 0.138 38.593 38.460 -0.008 0.000 1.262 150 Y HN 0.627 nan 8.280 nan 0.000 0.550 151 Y N 6.109 126.044 120.300 -0.609 0.000 2.390 151 Y HA 0.309 4.859 4.550 0.000 0.000 0.324 151 Y C -2.072 173.519 175.900 -0.516 0.000 1.151 151 Y CA -1.430 56.390 58.100 -0.467 0.000 1.053 151 Y CB 1.143 39.521 38.460 -0.137 0.000 1.277 151 Y HN 0.704 nan 8.280 nan 0.000 0.432 152 D N 5.642 125.435 120.400 -1.011 0.000 2.620 152 D HA 0.149 4.790 4.640 0.000 0.000 0.252 152 D C 0.516 176.386 176.300 -0.718 0.000 1.207 152 D CA -0.281 53.315 54.000 -0.672 0.000 0.884 152 D CB 1.519 42.152 40.800 -0.279 0.000 1.262 152 D HN 0.811 nan 8.370 nan 0.000 0.552 153 E N 1.546 121.347 120.200 -0.666 0.000 2.396 153 E HA -0.105 4.245 4.350 0.000 0.000 0.200 153 E C 0.635 177.131 176.600 -0.174 0.000 1.023 153 E CA 0.532 56.694 56.400 -0.398 0.000 0.857 153 E CB -0.060 29.540 29.700 -0.166 0.000 0.775 153 E HN 0.120 nan 8.360 nan 0.000 0.525 154 S N 0.019 115.637 115.700 -0.136 0.000 2.556 154 S HA 0.090 4.560 4.470 0.000 0.000 0.216 154 S C 0.545 175.134 174.600 -0.018 0.000 0.970 154 S CA -0.441 57.732 58.200 -0.046 0.000 0.912 154 S CB -0.095 63.099 63.200 -0.010 0.000 0.790 154 S HN 0.321 nan 8.310 nan 0.000 0.504 155 c N 3.737 122.315 118.600 -0.037 0.000 2.634 155 c HA 0.174 4.745 4.570 0.000 0.000 0.418 155 c C 0.699 174.806 174.090 0.028 0.000 1.373 155 c CA -0.467 55.877 56.329 0.024 0.000 1.756 155 c CB -0.861 41.679 42.510 0.050 0.000 2.589 155 c HN 0.396 nan 8.230 nan 0.000 0.602 156 N N 2.576 121.296 118.700 0.033 0.000 2.462 156 N HA 0.159 4.900 4.740 0.000 0.000 0.242 156 N C 0.751 176.280 175.510 0.032 0.000 1.010 156 N CA 0.126 53.193 53.050 0.028 0.000 0.939 156 N CB 1.337 39.837 38.487 0.021 0.000 1.127 156 N HN 0.699 nan 8.380 nan 0.000 0.509 157 S N 1.736 117.459 115.700 0.038 0.000 2.423 157 S HA -0.056 4.415 4.470 0.000 0.000 0.231 157 S C 0.692 175.309 174.600 0.028 0.000 1.014 157 S CA 0.757 58.981 58.200 0.040 0.000 0.965 157 S CB 0.173 63.402 63.200 0.048 0.000 0.785 157 S HN 0.623 nan 8.310 nan 0.000 0.495 158 D N 0.985 121.399 120.400 0.024 0.000 2.339 158 D HA 0.058 4.699 4.640 0.000 0.000 0.217 158 D C 0.277 176.586 176.300 0.015 0.000 1.050 158 D CA 0.216 54.227 54.000 0.019 0.000 0.856 158 D CB -0.079 40.732 40.800 0.018 0.000 0.922 158 D HN 0.222 nan 8.370 nan 0.000 0.518 159 N N 1.281 119.988 118.700 0.013 0.000 3.114 159 N HA 0.109 4.849 4.740 0.000 0.000 0.289 159 N C -0.842 174.667 175.510 -0.003 0.000 1.519 159 N CA -0.190 52.863 53.050 0.006 0.000 1.026 159 N CB -0.070 38.420 38.487 0.005 0.000 1.306 159 N HN -0.053 nan 8.380 nan 0.000 0.495 160 L N 1.786 123.009 121.223 -0.000 0.000 2.360 160 L HA 0.280 4.620 4.340 0.000 0.000 0.276 160 L C 0.537 177.397 176.870 -0.016 0.000 1.121 160 L CA -0.346 54.488 54.840 -0.010 0.000 0.845 160 L CB 0.518 42.578 42.059 0.002 0.000 1.143 160 L HN 0.542 nan 8.230 nan 0.000 0.452 161 N N 0.066 118.754 118.700 -0.020 0.000 2.036 161 N HA 0.075 4.815 4.740 0.000 0.000 0.228 161 N C -0.339 175.204 175.510 0.055 0.000 1.368 161 N CA -0.494 52.553 53.050 -0.004 0.000 0.846 161 N CB 0.356 38.834 38.487 -0.014 0.000 1.145 161 N HN 0.597 nan 8.380 nan 0.000 0.502 162 H N 0.314 119.312 119.070 -0.120 0.000 3.042 162 H HA 0.737 5.293 4.556 0.000 0.000 0.345 162 H C -1.576 173.664 175.328 -0.146 0.000 1.052 162 H CA -0.775 55.187 56.048 -0.144 0.000 1.311 162 H CB 1.462 31.069 29.762 -0.257 0.000 1.810 162 H HN 0.277 nan 8.280 nan 0.000 0.505 163 A N 4.043 126.557 122.820 -0.511 0.000 2.310 163 A HA 0.723 5.044 4.320 0.000 0.000 0.299 163 A C -0.351 176.881 177.584 -0.587 0.000 1.147 163 A CA 0.225 52.030 52.037 -0.387 0.000 0.818 163 A CB 0.247 19.150 19.000 -0.161 0.000 1.096 163 A HN 0.858 nan 8.150 nan 0.000 0.495 164 V N -0.185 119.523 119.914 -0.344 0.000 3.076 164 V HA 0.860 4.980 4.120 0.000 0.000 0.311 164 V C -1.150 174.874 176.094 -0.118 0.000 1.346 164 V CA -0.938 61.196 62.300 -0.277 0.000 1.056 164 V CB 1.438 33.121 31.823 -0.234 0.000 1.093 164 V HN 1.017 nan 8.190 nan 0.000 0.468 165 L N 1.458 122.645 121.223 -0.061 0.000 2.356 165 L HA 0.922 5.263 4.340 0.000 0.000 0.277 165 L C 0.120 177.037 176.870 0.079 0.000 0.996 165 L CA -0.363 54.490 54.840 0.021 0.000 0.822 165 L CB 1.273 43.360 42.059 0.045 0.000 1.256 165 L HN 1.180 nan 8.230 nan 0.000 0.413 166 A N 4.513 127.388 122.820 0.090 0.000 2.343 166 A HA 0.499 4.819 4.320 0.000 0.000 0.305 166 A C 0.683 178.409 177.584 0.238 0.000 1.308 166 A CA 0.015 52.150 52.037 0.164 0.000 0.949 166 A CB 0.159 19.206 19.000 0.077 0.000 1.148 166 A HN 1.129 nan 8.150 nan 0.000 0.545 167 V N 0.860 120.952 119.914 0.296 0.000 3.596 167 V HA 0.626 4.746 4.120 0.000 0.000 0.289 167 V C 0.686 176.994 176.094 0.358 0.000 1.336 167 V CA 0.542 63.041 62.300 0.331 0.000 1.137 167 V CB -1.081 30.940 31.823 0.330 0.000 0.966 167 V HN 1.548 nan 8.190 nan 0.000 0.428 168 G N -0.110 108.895 108.800 0.343 0.000 2.333 168 G HA2 0.478 4.438 3.960 0.000 0.000 0.288 168 G HA3 0.478 4.438 3.960 0.000 0.000 0.288 168 G C -1.531 173.576 174.900 0.346 0.000 1.286 168 G CA -0.135 45.076 45.100 0.185 0.000 0.865 168 G HN 1.134 nan 8.290 nan 0.000 0.506 169 Y N -2.350 118.018 120.300 0.113 0.000 2.677 169 Y HA 0.878 5.428 4.550 0.000 0.000 0.334 169 Y C 0.253 176.022 175.900 -0.218 0.000 1.196 169 Y CA -0.457 57.620 58.100 -0.038 0.000 1.059 169 Y CB 1.110 39.428 38.460 -0.237 0.000 1.315 169 Y HN 1.919 nan 8.280 nan 0.000 0.455 170 G N 0.609 109.191 108.800 -0.364 0.000 2.510 170 G HA2 0.533 4.494 3.960 0.000 0.000 0.277 170 G HA3 0.533 4.494 3.960 0.000 0.000 0.277 170 G C -2.299 172.152 174.900 -0.748 0.000 1.223 170 G CA -0.415 44.411 45.100 -0.456 0.000 0.887 170 G HN 1.095 nan 8.290 nan 0.000 0.485 171 I N 0.049 120.359 120.570 -0.432 0.000 2.692 171 I HA 0.583 4.753 4.170 0.000 0.000 0.293 171 I C -1.474 174.684 176.117 0.068 0.000 1.200 171 I CA -0.639 60.540 61.300 -0.203 0.000 1.036 171 I CB 2.319 40.244 38.000 -0.124 0.000 1.258 171 I HN 0.552 nan 8.210 nan 0.000 0.421 172 Q N 7.048 126.952 119.800 0.173 0.000 2.327 172 Q HA 0.387 4.727 4.340 0.000 0.000 0.270 172 Q C -0.798 175.246 176.000 0.072 0.000 1.022 172 Q CA -0.604 55.287 55.803 0.146 0.000 0.773 172 Q CB 1.311 30.150 28.738 0.168 0.000 1.251 172 Q HN 0.627 nan 8.270 nan 0.000 0.457 173 K N 2.791 123.214 120.400 0.038 0.000 3.071 173 K HA -0.298 4.023 4.320 0.000 0.000 0.262 173 K C 0.559 177.165 176.600 0.010 0.000 0.977 173 K CA 0.653 56.951 56.287 0.019 0.000 0.721 173 K CB -1.729 30.783 32.500 0.019 0.000 1.293 173 K HN 1.155 nan 8.250 nan 0.000 0.475 174 G N -0.384 108.417 108.800 0.001 0.000 2.205 174 G HA2 -0.297 3.663 3.960 0.000 0.000 0.261 174 G HA3 -0.297 3.663 3.960 0.000 0.000 0.261 174 G C -0.231 174.657 174.900 -0.019 0.000 0.980 174 G CA 0.221 45.312 45.100 -0.015 0.000 0.632 174 G HN 0.410 nan 8.290 nan 0.000 0.533 175 N N 1.452 120.157 118.700 0.008 0.000 2.462 175 N HA 0.325 5.065 4.740 0.000 0.000 0.242 175 N C 0.092 175.612 175.510 0.017 0.000 1.010 175 N CA -0.097 52.961 53.050 0.013 0.000 0.939 175 N CB 1.134 39.649 38.487 0.046 0.000 1.127 175 N HN 0.412 nan 8.380 nan 0.000 0.509 176 K N 2.319 122.676 120.400 -0.071 0.000 2.382 176 K HA 0.077 4.397 4.320 0.000 0.000 0.275 176 K C 0.364 176.887 176.600 -0.129 0.000 1.009 176 K CA 0.132 56.309 56.287 -0.183 0.000 0.970 176 K CB 0.427 32.792 32.500 -0.226 0.000 0.934 176 K HN 0.666 nan 8.250 nan 0.000 0.479 177 H N -0.246 118.733 119.070 -0.152 0.000 2.990 177 H HA 0.311 4.867 4.556 0.000 0.000 0.336 177 H C -1.428 173.806 175.328 -0.157 0.000 1.306 177 H CA -1.159 54.830 56.048 -0.098 0.000 1.118 177 H CB 0.689 30.482 29.762 0.052 0.000 1.856 177 H HN 0.539 nan 8.280 nan 0.000 0.538 178 W N 0.935 122.460 121.300 0.375 0.000 2.606 178 W HA 0.566 5.227 4.660 0.000 0.000 0.332 178 W C -0.215 176.515 176.519 0.352 0.000 1.052 178 W CA -0.887 56.651 57.345 0.323 0.000 1.223 178 W CB 1.631 31.227 29.460 0.227 0.000 1.383 178 W HN 0.306 nan 8.180 nan 0.000 0.524 179 I N 5.453 126.364 120.570 0.569 0.000 2.297 179 I HA 0.204 4.374 4.170 0.000 0.000 0.291 179 I C -0.375 175.972 176.117 0.382 0.000 1.033 179 I CA -0.591 60.940 61.300 0.386 0.000 1.253 179 I CB 0.171 38.337 38.000 0.277 0.000 1.396 179 I HN 0.103 nan 8.210 nan 0.000 0.476 180 I N 6.806 127.581 120.570 0.341 0.000 2.378 180 I HA 0.308 4.478 4.170 0.000 0.000 0.291 180 I C 0.069 176.311 176.117 0.210 0.000 0.992 180 I CA -0.705 60.747 61.300 0.253 0.000 1.154 180 I CB 1.601 39.705 38.000 0.174 0.000 1.315 180 I HN 0.558 nan 8.210 nan 0.000 0.448 181 K N 5.206 125.638 120.400 0.053 0.000 2.234 181 K HA 0.288 4.608 4.320 0.000 0.000 0.277 181 K C -0.483 175.952 176.600 -0.275 0.000 1.038 181 K CA -0.396 55.682 56.287 -0.347 0.000 0.888 181 K CB 1.019 33.382 32.500 -0.228 0.000 1.091 181 K HN 0.523 nan 8.250 nan 0.000 0.467 182 N N 0.737 119.235 118.700 -0.335 0.000 2.485 182 N HA 0.203 4.943 4.740 0.000 0.000 0.280 182 N C -0.757 174.530 175.510 -0.372 0.000 1.205 182 N CA -0.534 52.273 53.050 -0.404 0.000 0.959 182 N CB 1.557 39.638 38.487 -0.677 0.000 1.206 182 N HN 0.505 nan 8.380 nan 0.000 0.545 183 S N -0.008 115.428 115.700 -0.440 0.000 2.525 183 S HA 0.277 4.747 4.470 0.000 0.000 0.242 183 S C -0.537 173.949 174.600 -0.190 0.000 1.164 183 S CA -0.673 57.293 58.200 -0.390 0.000 1.154 183 S CB -0.545 62.275 63.200 -0.632 0.000 0.875 183 S HN 0.534 nan 8.310 nan 0.000 0.482 184 W N 2.070 123.171 121.300 -0.332 0.000 2.926 184 W HA 0.608 5.268 4.660 0.000 0.000 0.419 184 W C 1.069 177.524 176.519 -0.108 0.000 0.993 184 W CA -0.531 56.640 57.345 -0.291 0.000 2.025 184 W CB -0.345 28.826 29.460 -0.480 0.000 1.152 184 W HN 0.771 nan 8.180 nan 0.000 0.659 185 G N 0.776 109.636 108.800 0.101 0.000 2.746 185 G HA2 -0.259 3.701 3.960 0.000 0.000 0.685 185 G HA3 -0.259 3.701 3.960 0.000 0.000 0.685 185 G C 0.571 175.572 174.900 0.170 0.000 1.350 185 G CA -0.405 44.760 45.100 0.108 0.000 0.837 185 G HN 0.233 nan 8.290 nan 0.000 0.564 186 E N 0.170 120.450 120.200 0.133 0.000 2.427 186 E HA -0.049 4.301 4.350 0.000 0.000 0.196 186 E C 1.929 178.613 176.600 0.140 0.000 1.028 186 E CA 0.541 57.025 56.400 0.140 0.000 0.864 186 E CB 0.013 29.778 29.700 0.109 0.000 0.813 186 E HN 0.406 nan 8.360 nan 0.000 0.514 187 N N 0.147 118.936 118.700 0.147 0.000 2.376 187 N HA -0.075 4.665 4.740 0.000 0.000 0.177 187 N C 0.171 175.768 175.510 0.144 0.000 1.024 187 N CA 0.350 53.472 53.050 0.119 0.000 0.893 187 N CB -0.063 38.486 38.487 0.103 0.000 0.980 187 N HN 0.181 nan 8.380 nan 0.000 0.439 188 W N 2.191 123.531 121.300 0.067 0.000 2.170 188 W HA 0.389 5.049 4.660 0.000 0.000 0.336 188 W C 1.266 177.828 176.519 0.070 0.000 1.283 188 W CA 0.907 58.303 57.345 0.085 0.000 1.224 188 W CB 0.255 29.822 29.460 0.177 0.000 1.132 188 W HN 0.345 nan 8.180 nan 0.000 0.571 189 G N 3.606 111.617 108.800 -1.316 0.000 2.594 189 G HA2 -0.409 3.551 3.960 0.000 0.000 0.297 189 G HA3 -0.409 3.551 3.960 0.000 0.000 0.297 189 G C -0.140 174.503 174.900 -0.427 0.000 1.273 189 G CA 0.559 44.968 45.100 -1.152 0.000 0.974 189 G HN 0.943 nan 8.290 nan 0.000 0.552 190 N N 1.673 120.255 118.700 -0.196 0.000 2.767 190 N HA 0.311 5.052 4.740 0.000 0.000 0.238 190 N C 0.495 176.056 175.510 0.084 0.000 1.083 190 N CA 0.066 53.086 53.050 -0.051 0.000 0.964 190 N CB -0.157 38.337 38.487 0.011 0.000 1.252 190 N HN 0.560 nan 8.380 nan 0.000 0.512 191 K N 2.016 122.457 120.400 0.069 0.000 3.069 191 K HA -0.184 4.137 4.320 0.000 0.000 0.267 191 K C 0.797 177.545 176.600 0.247 0.000 1.082 191 K CA 0.973 57.350 56.287 0.150 0.000 0.782 191 K CB -2.050 30.544 32.500 0.156 0.000 1.230 191 K HN 0.881 nan 8.250 nan 0.000 0.488 192 G N -1.819 107.114 108.800 0.221 0.000 2.175 192 G HA2 -0.343 3.617 3.960 0.000 0.000 0.244 192 G HA3 -0.343 3.617 3.960 0.000 0.000 0.244 192 G C -0.061 174.940 174.900 0.168 0.000 0.982 192 G CA 0.407 45.661 45.100 0.257 0.000 0.641 192 G HN 0.283 nan 8.290 nan 0.000 0.527 193 Y N -0.520 119.887 120.300 0.179 0.000 2.567 193 Y HA 0.829 5.379 4.550 0.000 0.000 0.333 193 Y C 0.444 176.378 175.900 0.056 0.000 1.106 193 Y CA -0.843 57.350 58.100 0.155 0.000 1.157 193 Y CB 1.782 40.297 38.460 0.092 0.000 1.277 193 Y HN 0.273 nan 8.280 nan 0.000 0.490 194 I N 1.696 122.372 120.570 0.177 0.000 2.752 194 I HA 0.402 4.572 4.170 0.000 0.000 0.295 194 I C -1.949 174.127 176.117 -0.068 0.000 1.219 194 I CA -0.745 60.424 61.300 -0.219 0.000 1.030 194 I CB 1.508 39.146 38.000 -0.604 0.000 1.259 194 I HN 0.447 nan 8.210 nan 0.000 0.423 195 L N 7.513 128.675 121.223 -0.102 0.000 2.264 195 L HA 0.518 4.859 4.340 0.000 0.000 0.289 195 L C -0.538 176.395 176.870 0.105 0.000 1.044 195 L CA -0.347 54.491 54.840 -0.003 0.000 0.807 195 L CB 1.424 43.371 42.059 -0.187 0.000 1.192 195 L HN 0.547 nan 8.230 nan 0.000 0.425 196 M N 2.648 122.418 119.600 0.282 0.000 2.364 196 M HA 0.481 4.961 4.480 0.000 0.000 0.334 196 M C 0.211 176.773 176.300 0.437 0.000 1.107 196 M CA -0.623 54.917 55.300 0.399 0.000 0.988 196 M CB 2.106 34.968 32.600 0.436 0.000 1.673 196 M HN 0.659 nan 8.290 nan 0.000 0.441 197 A N 3.118 126.159 122.820 0.368 0.000 2.584 197 A HA 0.119 4.439 4.320 0.000 0.000 0.239 197 A C -0.052 177.693 177.584 0.268 0.000 1.043 197 A CA 0.570 52.759 52.037 0.254 0.000 0.756 197 A CB -0.011 19.110 19.000 0.202 0.000 0.963 197 A HN 0.898 nan 8.150 nan 0.000 0.511 198 R N 2.455 122.976 120.500 0.034 0.000 2.637 198 R HA 0.391 4.732 4.340 0.000 0.000 0.291 198 R C -0.252 175.998 176.300 -0.085 0.000 0.963 198 R CA -0.508 55.498 56.100 -0.156 0.000 0.901 198 R CB 0.506 30.294 30.300 -0.853 0.000 1.160 198 R HN 0.836 nan 8.270 nan 0.000 0.457 199 N N 1.626 120.337 118.700 0.019 0.000 2.747 199 N HA -0.177 4.564 4.740 0.000 0.000 0.249 199 N C -1.114 174.403 175.510 0.012 0.000 1.107 199 N CA 1.058 54.111 53.050 0.005 0.000 0.707 199 N CB -0.691 37.750 38.487 -0.077 0.000 1.054 199 N HN 0.486 nan 8.380 nan 0.000 0.555 200 K N 1.169 121.604 120.400 0.058 0.000 3.082 200 K HA 0.303 4.623 4.320 0.000 0.000 0.203 200 K C 0.189 176.845 176.600 0.094 0.000 1.177 200 K CA -0.323 55.982 56.287 0.031 0.000 1.041 200 K CB -0.500 31.989 32.500 -0.018 0.000 1.312 200 K HN 0.212 nan 8.250 nan 0.000 0.526 201 N N 2.355 121.106 118.700 0.084 0.000 2.754 201 N HA -0.259 4.481 4.740 0.000 0.000 0.248 201 N C -0.962 174.619 175.510 0.117 0.000 1.093 201 N CA 1.039 54.145 53.050 0.093 0.000 0.699 201 N CB -1.108 37.433 38.487 0.090 0.000 1.016 201 N HN 0.709 nan 8.380 nan 0.000 0.552 202 N N -1.583 117.202 118.700 0.142 0.000 2.714 202 N HA -0.203 4.537 4.740 0.000 0.000 0.253 202 N C -0.165 175.439 175.510 0.156 0.000 1.024 202 N CA 1.145 54.286 53.050 0.151 0.000 0.726 202 N CB -1.105 37.445 38.487 0.104 0.000 0.908 202 N HN 0.614 nan 8.380 nan 0.000 0.542 203 A N 0.509 123.453 122.820 0.206 0.000 2.567 203 A HA 0.327 4.647 4.320 0.000 0.000 0.240 203 A C 1.795 179.495 177.584 0.193 0.000 1.053 203 A CA 0.594 52.766 52.037 0.224 0.000 0.755 203 A CB -0.248 18.945 19.000 0.321 0.000 0.978 203 A HN 1.353 nan 8.150 nan 0.000 0.507 204 c N 0.674 119.363 118.600 0.149 0.000 4.326 204 c HA -0.153 4.417 4.570 0.000 0.000 0.284 204 c C 1.701 175.836 174.090 0.074 0.000 1.419 204 c CA 0.777 57.178 56.329 0.120 0.000 1.920 204 c CB -2.366 40.255 42.510 0.184 0.000 1.306 204 c HN 2.857 nan 8.230 nan 0.000 0.786 205 G N -0.340 108.502 108.800 0.071 0.000 2.225 205 G HA2 -0.314 3.647 3.960 0.000 0.000 0.267 205 G HA3 -0.314 3.647 3.960 0.000 0.000 0.267 205 G C 0.528 175.433 174.900 0.009 0.000 1.024 205 G CA 0.575 45.699 45.100 0.040 0.000 0.784 205 G HN 1.144 nan 8.290 nan 0.000 0.507 206 I N 0.173 120.748 120.570 0.009 0.000 2.315 206 I HA 0.013 4.183 4.170 0.000 0.000 0.251 206 I C 2.427 178.449 176.117 -0.158 0.000 1.125 206 I CA 2.812 64.055 61.300 -0.095 0.000 1.392 206 I CB 0.014 37.924 38.000 -0.151 0.000 1.065 206 I HN 0.586 nan 8.210 nan 0.000 0.424 207 A N -0.657 122.114 122.820 -0.082 0.000 2.423 207 A HA 0.204 4.524 4.320 0.000 0.000 0.246 207 A C 1.529 179.101 177.584 -0.020 0.000 1.278 207 A CA -0.055 51.940 52.037 -0.070 0.000 0.903 207 A CB -0.606 18.387 19.000 -0.012 0.000 0.997 207 A HN 0.409 nan 8.150 nan 0.000 0.510 208 N N -0.473 118.219 118.700 -0.013 0.000 2.416 208 N HA 0.046 4.787 4.740 0.000 0.000 0.177 208 N C 0.051 175.562 175.510 0.001 0.000 1.036 208 N CA 0.785 53.836 53.050 0.002 0.000 0.901 208 N CB 0.276 38.769 38.487 0.009 0.000 0.976 208 N HN 0.400 nan 8.380 nan 0.000 0.444 209 L N 0.101 121.321 121.223 -0.005 0.000 2.574 209 L HA 0.503 4.843 4.340 0.000 0.000 0.258 209 L C -1.076 175.799 176.870 0.009 0.000 1.520 209 L CA -0.381 54.462 54.840 0.005 0.000 0.775 209 L CB 0.387 42.460 42.059 0.022 0.000 1.028 209 L HN -0.138 nan 8.230 nan 0.000 0.516 210 A N 0.981 123.810 122.820 0.015 0.000 2.305 210 A HA 0.916 5.237 4.320 0.000 0.000 0.322 210 A C -0.119 177.525 177.584 0.101 0.000 1.187 210 A CA 0.274 52.337 52.037 0.042 0.000 0.825 210 A CB 0.871 19.877 19.000 0.010 0.000 1.164 210 A HN 0.657 nan 8.150 nan 0.000 0.498 211 S N 0.637 116.435 115.700 0.164 0.000 2.565 211 S HA 0.857 5.328 4.470 0.000 0.000 0.269 211 S C -0.825 173.946 174.600 0.285 0.000 1.153 211 S CA -0.696 57.611 58.200 0.179 0.000 0.835 211 S CB 1.073 64.361 63.200 0.147 0.000 1.122 211 S HN 1.672 nan 8.310 nan 0.000 0.462 212 F N -1.324 118.642 119.950 0.027 0.000 2.613 212 F HA 0.918 5.446 4.527 0.000 0.000 0.310 212 F C -3.218 172.286 175.800 -0.494 0.000 1.085 212 F CA -2.442 55.438 58.000 -0.199 0.000 0.945 212 F CB 1.372 40.314 39.000 -0.097 0.000 1.298 212 F HN 0.462 nan 8.300 nan 0.000 0.455 213 P HA 0.252 nan 4.420 nan 0.000 0.282 213 P C -1.513 175.689 177.300 -0.163 0.000 1.249 213 P CA -0.458 62.230 63.100 -0.686 0.000 0.806 213 P CB 1.858 33.076 31.700 -0.803 0.000 0.984 214 K N 2.679 122.998 120.400 -0.134 0.000 2.172 214 K HA 0.571 4.892 4.320 0.000 0.000 0.276 214 K C 0.146 176.732 176.600 -0.024 0.000 1.013 214 K CA -0.446 55.825 56.287 -0.027 0.000 0.913 214 K CB 1.323 33.787 32.500 -0.061 0.000 1.055 214 K HN 0.540 nan 8.250 nan 0.000 0.461 215 M N 0.000 119.602 119.600 0.003 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 215 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411