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 3mu0_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTCGGT LIRQNWVMTA AHCVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AICSSYWGST VKNSMVCAGG DGRSGCQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGCVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.121 176.094 0.045 0.000 1.182 16 V CA 0.000 62.325 62.300 0.042 0.000 1.235 16 V CB 0.000 31.834 31.823 0.018 0.000 1.184 17 V N 3.298 123.242 119.914 0.051 0.000 2.546 17 V HA 0.691 5.023 4.120 0.354 0.000 0.284 17 V C 1.351 177.477 176.094 0.052 0.000 1.050 17 V CA 0.956 63.285 62.300 0.049 0.000 0.981 17 V CB 1.163 33.014 31.823 0.047 0.000 0.990 17 V HN 1.640 nan 8.190 nan 0.000 0.474 18 G N 3.532 112.362 108.800 0.050 0.000 2.198 18 G HA2 -0.149 4.024 3.960 0.354 0.000 0.260 18 G HA3 -0.149 4.024 3.960 0.354 0.000 0.260 18 G C 0.470 175.412 174.900 0.070 0.000 1.025 18 G CA 0.114 45.248 45.100 0.056 0.000 0.769 18 G HN 1.316 nan 8.290 nan 0.000 0.507 19 G N -1.104 107.734 108.800 0.064 0.000 2.535 19 G HA2 0.866 5.039 3.960 0.354 0.000 0.303 19 G HA3 0.866 5.039 3.960 0.354 0.000 0.303 19 G C 0.249 175.192 174.900 0.070 0.000 1.237 19 G CA 0.553 45.699 45.100 0.075 0.000 0.986 19 G HN 1.369 nan 8.290 nan 0.000 0.494 20 T N -2.656 111.945 114.554 0.080 0.000 2.916 20 T HA 0.545 5.108 4.350 0.354 0.000 0.292 20 T C -0.444 174.288 174.700 0.054 0.000 1.055 20 T CA -0.742 61.399 62.100 0.068 0.000 1.009 20 T CB 2.235 71.153 68.868 0.083 0.000 1.118 20 T HN 0.576 nan 8.240 nan 0.000 0.497 21 E N 0.909 121.139 120.200 0.050 0.000 2.324 21 E HA 0.457 5.020 4.350 0.354 0.000 0.271 21 E C 0.245 176.898 176.600 0.088 0.000 1.028 21 E CA -0.729 55.703 56.400 0.054 0.000 0.890 21 E CB 0.470 30.215 29.700 0.074 0.000 1.004 21 E HN 0.868 nan 8.360 nan 0.000 0.431 22 A N 5.021 127.909 122.820 0.113 0.000 2.445 22 A HA 0.074 4.607 4.320 0.354 0.000 0.242 22 A C 0.113 177.787 177.584 0.151 0.000 1.075 22 A CA -0.473 51.658 52.037 0.158 0.000 0.777 22 A CB 0.489 19.644 19.000 0.259 0.000 1.013 22 A HN 0.719 nan 8.150 nan 0.000 0.493 23 Q N 0.547 120.344 119.800 -0.005 0.000 2.395 23 Q HA 0.030 4.583 4.340 0.354 0.000 0.271 23 Q C 1.285 177.219 176.000 -0.110 0.000 1.026 23 Q CA 0.246 56.000 55.803 -0.083 0.000 0.900 23 Q CB 0.536 29.182 28.738 -0.153 0.000 1.266 23 Q HN 0.869 nan 8.270 nan 0.000 0.430 24 R N 1.057 121.420 120.500 -0.229 0.000 2.280 24 R HA -0.087 4.465 4.340 0.354 0.000 0.207 24 R C 0.468 176.784 176.300 0.027 0.000 1.043 24 R CA 1.466 57.421 56.100 -0.241 0.000 1.006 24 R CB -0.050 29.975 30.300 -0.457 0.000 0.885 24 R HN 0.484 nan 8.270 nan 0.000 0.467 25 N N -0.257 118.399 118.700 -0.073 0.000 2.234 25 N HA 0.094 5.047 4.740 0.354 0.000 0.227 25 N C 0.313 175.655 175.510 -0.281 0.000 1.151 25 N CA -0.217 52.740 53.050 -0.155 0.000 0.865 25 N CB 0.722 39.047 38.487 -0.269 0.000 1.066 25 N HN -0.003 nan 8.380 nan 0.000 0.515 26 S N -0.442 115.018 115.700 -0.401 0.000 2.387 26 S HA 0.043 4.726 4.470 0.354 0.000 0.226 26 S C -0.287 173.700 174.600 -1.021 0.000 1.026 26 S CA 0.656 58.336 58.200 -0.865 0.000 0.972 26 S CB -0.172 62.272 63.200 -1.261 0.000 0.814 26 S HN 0.619 nan 8.310 nan 0.000 0.477 27 W N 1.706 122.896 121.300 -0.184 0.000 1.890 27 W HA 0.371 5.247 4.660 0.361 0.000 0.293 27 W C -2.274 174.225 176.519 -0.034 0.000 0.895 27 W CA -1.524 55.703 57.345 -0.196 0.000 1.968 27 W CB 0.577 29.882 29.460 -0.259 0.000 2.198 27 W HN 0.074 nan 8.180 nan 0.000 0.401 28 P HA -0.125 nan 4.420 nan 0.000 0.237 28 P C 1.361 178.756 177.300 0.159 0.000 1.178 28 P CA 1.274 64.448 63.100 0.122 0.000 0.766 28 P CB 0.288 32.008 31.700 0.033 0.000 0.876 29 S N -2.070 113.752 115.700 0.202 0.000 2.548 29 S HA 0.026 4.708 4.470 0.354 0.000 0.215 29 S C 1.050 175.776 174.600 0.210 0.000 0.976 29 S CA -0.325 57.991 58.200 0.194 0.000 0.908 29 S CB -0.639 62.681 63.200 0.200 0.000 0.781 29 S HN 0.039 nan 8.310 nan 0.000 0.519 30 Q N 1.935 121.886 119.800 0.251 0.000 2.337 30 Q HA 0.480 5.033 4.340 0.354 0.000 0.270 30 Q C -0.414 175.751 176.000 0.276 0.000 1.002 30 Q CA -0.223 55.724 55.803 0.240 0.000 0.888 30 Q CB 0.397 29.254 28.738 0.198 0.000 1.222 30 Q HN 0.615 nan 8.270 nan 0.000 0.400 31 I N -0.243 120.496 120.570 0.282 0.000 2.846 31 I HA 0.672 5.055 4.170 0.354 0.000 0.307 31 I C -0.793 175.544 176.117 0.367 0.000 1.053 31 I CA -0.791 60.668 61.300 0.265 0.000 1.050 31 I CB 2.375 40.459 38.000 0.139 0.000 1.239 31 I HN 0.456 nan 8.210 nan 0.000 0.439 32 S N 3.837 119.655 115.700 0.196 0.000 2.433 32 S HA 0.675 5.357 4.470 0.354 0.000 0.310 32 S C -0.848 173.768 174.600 0.026 0.000 1.097 32 S CA -0.557 57.710 58.200 0.112 0.000 1.103 32 S CB 0.537 63.584 63.200 -0.255 0.000 0.992 32 S HN 0.740 nan 8.310 nan 0.000 0.469 33 L N 5.770 126.987 121.223 -0.010 0.000 2.265 33 L HA 0.540 5.093 4.340 0.354 0.000 0.288 33 L C -0.418 176.415 176.870 -0.062 0.000 1.058 33 L CA 0.482 55.301 54.840 -0.035 0.000 0.809 33 L CB 1.009 43.051 42.059 -0.029 0.000 1.179 33 L HN 0.757 nan 8.230 nan 0.000 0.429 34 Q N 3.888 123.709 119.800 0.034 0.000 2.413 34 Q HA 0.405 4.958 4.340 0.354 0.000 0.276 34 Q C -1.252 174.953 176.000 0.341 0.000 1.099 34 Q CA -0.645 55.231 55.803 0.121 0.000 0.814 34 Q CB 2.390 31.189 28.738 0.101 0.000 1.379 34 Q HN 0.719 nan 8.270 nan 0.000 0.436 35 Y N -1.697 118.763 120.300 0.266 0.000 2.518 35 Y HA 0.364 5.115 4.550 0.336 0.000 0.150 35 Y C 1.629 177.575 175.900 0.075 0.000 1.318 35 Y CA -0.257 57.980 58.100 0.228 0.000 1.605 35 Y CB -0.609 37.895 38.460 0.073 0.000 1.099 35 Y HN 0.528 nan 8.280 nan 0.000 0.380 36 S N 0.516 116.129 115.700 -0.145 0.000 2.626 36 S HA -0.064 4.618 4.470 0.354 0.000 0.262 36 S C 0.457 174.954 174.600 -0.171 0.000 0.974 36 S CA 0.966 59.081 58.200 -0.142 0.000 0.971 36 S CB -1.113 62.037 63.200 -0.083 0.000 0.752 36 S HN 0.612 nan 8.310 nan 0.000 0.541 37 S N -1.632 113.925 115.700 -0.239 0.000 2.811 37 S HA 0.758 5.441 4.470 0.354 0.000 0.311 37 S C -1.910 172.448 174.600 -0.404 0.000 1.152 37 S CA -0.894 57.186 58.200 -0.199 0.000 0.864 37 S CB 0.671 63.812 63.200 -0.099 0.000 1.226 37 S HN 0.465 nan 8.310 nan 0.000 0.541 38 W N 0.774 121.986 121.300 -0.147 0.000 2.736 38 W HA 0.761 5.632 4.660 0.352 0.000 0.335 38 W C -0.346 176.018 176.519 -0.257 0.000 1.059 38 W CA -0.516 56.711 57.345 -0.196 0.000 1.226 38 W CB 1.828 31.207 29.460 -0.135 0.000 1.416 38 W HN 0.765 nan 8.180 nan 0.000 0.505 39 A N 1.687 124.376 122.820 -0.219 0.000 2.356 39 A HA 0.466 4.998 4.320 0.354 0.000 0.310 39 A C -1.425 176.051 177.584 -0.179 0.000 1.075 39 A CA -0.824 51.035 52.037 -0.296 0.000 0.746 39 A CB 0.557 19.207 19.000 -0.583 0.000 1.221 39 A HN 0.762 nan 8.150 nan 0.000 0.443 40 H N 1.102 120.108 119.070 -0.106 0.000 2.928 40 H HA 0.341 5.036 4.556 0.231 0.000 0.338 40 H C 0.960 176.341 175.328 0.087 0.000 1.047 40 H CA 1.820 57.844 56.048 -0.039 0.000 1.435 40 H CB 1.109 30.807 29.762 -0.106 0.000 1.428 40 H HN 0.590 nan 8.280 nan 0.000 0.590 41 T N 2.797 117.121 114.554 -0.383 0.000 2.989 41 T HA 0.179 4.742 4.350 0.354 0.000 0.250 41 T C -0.262 174.270 174.700 -0.279 0.000 0.981 41 T CA 0.732 62.764 62.100 -0.113 0.000 0.980 41 T CB -0.274 68.709 68.868 0.192 0.000 1.133 41 T HN 0.820 nan 8.240 nan 0.000 0.489 42 C N -0.882 118.091 119.300 -0.545 0.000 3.249 42 C HA 0.883 5.555 4.460 0.354 0.000 0.350 42 C C 0.604 175.565 174.990 -0.048 0.000 1.431 42 C CA -0.609 58.296 59.018 -0.188 0.000 1.209 42 C CB 0.922 28.609 27.740 -0.088 0.000 1.546 42 C HN 0.418 nan 8.230 nan 0.000 0.450 43 G N -0.669 108.217 108.800 0.143 0.000 2.613 43 G HA2 0.896 5.068 3.960 0.354 0.000 0.303 43 G HA3 0.896 5.068 3.960 0.354 0.000 0.303 43 G C -0.078 174.890 174.900 0.114 0.000 1.312 43 G CA -0.173 45.068 45.100 0.235 0.000 1.036 43 G HN 2.239 nan 8.290 nan 0.000 0.513 44 G N -2.373 106.507 108.800 0.133 0.000 2.495 44 G HA2 0.531 4.704 3.960 0.354 0.000 0.294 44 G HA3 0.531 4.704 3.960 0.354 0.000 0.294 44 G C -1.439 173.522 174.900 0.102 0.000 1.397 44 G CA -0.364 44.788 45.100 0.086 0.000 0.790 44 G HN 0.710 nan 8.290 nan 0.000 0.486 45 T N 0.655 115.260 114.554 0.085 0.000 2.841 45 T HA 0.459 5.021 4.350 0.354 0.000 0.285 45 T C -0.622 174.141 174.700 0.105 0.000 0.991 45 T CA -0.366 61.791 62.100 0.096 0.000 0.966 45 T CB 1.673 70.580 68.868 0.065 0.000 0.962 45 T HN 0.555 nan 8.240 nan 0.000 0.438 46 L N 5.430 126.723 121.223 0.115 0.000 2.433 46 L HA 0.384 4.936 4.340 0.354 0.000 0.275 46 L C 0.884 177.820 176.870 0.110 0.000 1.128 46 L CA 0.299 55.206 54.840 0.111 0.000 0.875 46 L CB -0.107 42.014 42.059 0.103 0.000 1.171 46 L HN 0.783 nan 8.230 nan 0.000 0.463 47 I N 0.852 121.494 120.570 0.120 0.000 4.187 47 I HA 0.399 4.781 4.170 0.354 0.000 0.326 47 I C 0.460 176.637 176.117 0.099 0.000 1.302 47 I CA -0.177 61.181 61.300 0.096 0.000 1.196 47 I CB 0.032 38.073 38.000 0.068 0.000 1.095 47 I HN 0.387 nan 8.210 nan 0.000 0.411 48 R N 1.032 121.626 120.500 0.157 0.000 2.817 48 R HA 0.392 4.944 4.340 0.354 0.000 0.268 48 R C 0.083 176.469 176.300 0.143 0.000 1.027 48 R CA -0.627 55.570 56.100 0.161 0.000 0.928 48 R CB 0.850 31.306 30.300 0.261 0.000 1.228 48 R HN 0.055 nan 8.270 nan 0.000 0.469 49 Q N 0.865 120.728 119.800 0.105 0.000 2.364 49 Q HA -0.123 4.430 4.340 0.354 0.000 0.209 49 Q C 0.620 176.641 176.000 0.036 0.000 0.977 49 Q CA 1.528 57.368 55.803 0.063 0.000 0.885 49 Q CB 0.099 28.862 28.738 0.042 0.000 0.941 49 Q HN 0.430 nan 8.270 nan 0.000 0.464 50 N N -1.735 116.992 118.700 0.044 0.000 2.299 50 N HA 0.036 4.989 4.740 0.354 0.000 0.246 50 N C -1.390 173.966 175.510 -0.257 0.000 1.254 50 N CA -0.162 52.822 53.050 -0.110 0.000 0.879 50 N CB 0.060 38.439 38.487 -0.180 0.000 1.214 50 N HN 0.051 nan 8.380 nan 0.000 0.510 51 W N 0.183 121.478 121.300 -0.010 0.000 2.998 51 W HA 0.617 5.484 4.660 0.345 0.000 0.335 51 W C -0.910 175.608 176.519 -0.001 0.000 1.110 51 W CA -0.740 56.596 57.345 -0.013 0.000 1.230 51 W CB 1.962 31.405 29.460 -0.028 0.000 1.405 51 W HN -0.314 nan 8.180 nan 0.000 0.493 52 V N 4.333 124.402 119.914 0.258 0.000 2.680 52 V HA 0.466 4.799 4.120 0.354 0.000 0.309 52 V C -0.239 175.960 176.094 0.175 0.000 1.052 52 V CA -1.172 61.230 62.300 0.169 0.000 0.908 52 V CB 1.859 33.740 31.823 0.097 0.000 1.001 52 V HN 0.607 nan 8.190 nan 0.000 0.431 53 M N 3.991 123.666 119.600 0.126 0.000 2.180 53 M HA 0.608 5.300 4.480 0.354 0.000 0.350 53 M C -0.396 175.937 176.300 0.055 0.000 1.125 53 M CA 0.380 55.739 55.300 0.099 0.000 1.031 53 M CB 1.384 34.034 32.600 0.083 0.000 1.623 53 M HN 0.844 nan 8.290 nan 0.000 0.451 54 T N 2.739 117.307 114.554 0.023 0.000 2.654 54 T HA 0.814 5.377 4.350 0.354 0.000 0.289 54 T C -1.353 173.276 174.700 -0.119 0.000 1.062 54 T CA -0.471 61.606 62.100 -0.039 0.000 1.041 54 T CB 1.460 70.304 68.868 -0.041 0.000 1.417 54 T HN 0.807 nan 8.240 nan 0.000 0.510 55 A N 0.530 123.221 122.820 -0.216 0.000 2.327 55 A HA 0.701 5.234 4.320 0.354 0.000 0.283 55 A C 1.533 178.844 177.584 -0.454 0.000 1.127 55 A CA 0.267 52.092 52.037 -0.354 0.000 0.810 55 A CB 0.139 18.864 19.000 -0.457 0.000 1.066 55 A HN 1.167 nan 8.150 nan 0.000 0.492 56 A N 1.106 123.554 122.820 -0.620 0.000 1.940 56 A HA -0.189 4.343 4.320 0.354 0.000 0.219 56 A C 1.831 179.003 177.584 -0.688 0.000 1.176 56 A CA 1.906 53.468 52.037 -0.792 0.000 0.631 56 A CB -1.090 17.025 19.000 -1.474 0.000 0.814 56 A HN 1.111 nan 8.150 nan 0.000 0.446 57 H N -1.729 116.930 119.070 -0.686 0.000 2.521 57 H HA -0.081 4.697 4.556 0.370 0.000 0.286 57 H C 1.791 177.079 175.328 -0.068 0.000 1.034 57 H CA 1.380 57.324 56.048 -0.174 0.000 1.278 57 H CB -0.708 29.070 29.762 0.027 0.000 1.386 57 H HN 0.430 nan 8.280 nan 0.000 0.567 58 C N 1.526 120.530 119.300 -0.494 0.000 2.448 58 C HA -0.001 4.672 4.460 0.354 0.000 0.280 58 C C 2.351 177.271 174.990 -0.117 0.000 1.398 58 C CA 0.762 59.611 59.018 -0.283 0.000 1.774 58 C CB -0.637 26.918 27.740 -0.308 0.000 1.888 58 C HN 0.677 nan 8.230 nan 0.000 0.519 59 V N -3.103 116.749 119.914 -0.103 0.000 3.085 59 V HA 0.284 4.616 4.120 0.354 0.000 0.345 59 V C 0.831 176.937 176.094 0.019 0.000 1.397 59 V CA 0.394 62.673 62.300 -0.035 0.000 1.165 59 V CB -0.551 31.254 31.823 -0.029 0.000 1.153 59 V HN 0.164 nan 8.190 nan 0.000 0.495 60 D N 1.740 122.175 120.400 0.059 0.000 2.144 60 D HA -0.018 4.835 4.640 0.354 0.000 0.200 60 D C 1.257 177.599 176.300 0.071 0.000 0.978 60 D CA 1.012 55.090 54.000 0.129 0.000 0.833 60 D CB 0.129 41.054 40.800 0.209 0.000 0.961 60 D HN 0.524 nan 8.370 nan 0.000 0.470 61 R N 1.220 121.735 120.500 0.024 0.000 2.539 61 R HA 0.126 4.678 4.340 0.354 0.000 0.275 61 R C 0.382 176.676 176.300 -0.010 0.000 1.077 61 R CA -0.214 55.879 56.100 -0.012 0.000 1.097 61 R CB 0.670 30.924 30.300 -0.076 0.000 1.018 61 R HN -0.044 nan 8.270 nan 0.000 0.483 62 E N 3.323 123.518 120.200 -0.009 0.000 2.515 62 E HA 0.055 4.618 4.350 0.354 0.000 0.315 62 E C -0.116 176.481 176.600 -0.005 0.000 1.523 62 E CA 0.173 56.574 56.400 0.002 0.000 1.704 62 E CB -0.300 29.404 29.700 0.006 0.000 1.395 62 E HN 0.334 nan 8.360 nan 0.000 0.490 63 L N -0.262 120.958 121.223 -0.006 0.000 2.365 63 L HA 0.396 4.949 4.340 0.354 0.000 0.267 63 L C 0.912 177.819 176.870 0.060 0.000 1.033 63 L CA -0.758 54.087 54.840 0.008 0.000 0.802 63 L CB 1.122 43.160 42.059 -0.034 0.000 1.267 63 L HN -0.075 nan 8.230 nan 0.000 0.457 64 T N 0.321 114.930 114.554 0.090 0.000 2.881 64 T HA 0.680 5.243 4.350 0.354 0.000 0.278 64 T C -0.446 174.414 174.700 0.268 0.000 0.982 64 T CA -0.578 61.602 62.100 0.134 0.000 0.989 64 T CB 1.325 70.239 68.868 0.075 0.000 1.058 64 T HN 0.718 nan 8.240 nan 0.000 0.529 65 R N -1.413 119.155 120.500 0.113 0.000 2.753 65 R HA 0.620 5.172 4.340 0.354 0.000 0.272 65 R C -2.401 173.837 176.300 -0.104 0.000 1.034 65 R CA -0.903 55.117 56.100 -0.133 0.000 0.869 65 R CB 0.516 30.474 30.300 -0.569 0.000 1.264 65 R HN 0.381 nan 8.270 nan 0.000 0.481 66 V N 1.594 121.443 119.914 -0.108 0.000 2.581 66 V HA 0.551 4.884 4.120 0.354 0.000 0.303 66 V C -0.564 175.460 176.094 -0.118 0.000 1.041 66 V CA -0.723 61.531 62.300 -0.078 0.000 0.907 66 V CB 1.950 33.747 31.823 -0.043 0.000 0.994 66 V HN 0.539 nan 8.190 nan 0.000 0.442 67 V N 5.210 125.051 119.914 -0.121 0.000 2.409 67 V HA 0.537 4.869 4.120 0.354 0.000 0.291 67 V C -0.135 175.882 176.094 -0.129 0.000 1.020 67 V CA -0.646 61.523 62.300 -0.218 0.000 0.848 67 V CB 1.660 33.320 31.823 -0.270 0.000 0.990 67 V HN 0.730 nan 8.190 nan 0.000 0.430 68 V N 1.547 121.374 119.914 -0.144 0.000 2.850 68 V HA 0.991 5.324 4.120 0.354 0.000 0.315 68 V C 0.986 177.048 176.094 -0.053 0.000 1.064 68 V CA 0.117 62.396 62.300 -0.034 0.000 0.979 68 V CB 1.104 32.922 31.823 -0.009 0.000 1.039 68 V HN 1.589 nan 8.190 nan 0.000 0.452 69 G N 1.368 110.203 108.800 0.059 0.000 2.198 69 G HA2 -0.247 3.926 3.960 0.354 0.000 0.260 69 G HA3 -0.247 3.926 3.960 0.354 0.000 0.260 69 G C -0.064 174.859 174.900 0.038 0.000 1.025 69 G CA 0.646 45.786 45.100 0.068 0.000 0.769 69 G HN 1.409 nan 8.290 nan 0.000 0.507 70 E N -1.025 119.247 120.200 0.121 0.000 2.266 70 E HA 0.671 5.234 4.350 0.354 0.000 0.277 70 E C 0.767 177.628 176.600 0.435 0.000 1.018 70 E CA -0.661 55.827 56.400 0.146 0.000 0.840 70 E CB 0.870 30.564 29.700 -0.011 0.000 1.082 70 E HN 0.395 nan 8.360 nan 0.000 0.395 71 H N 2.602 121.831 119.070 0.265 0.000 2.176 71 H HA 0.343 5.114 4.556 0.358 0.000 0.228 71 H C -0.525 175.051 175.328 0.413 0.000 0.879 71 H CA 0.033 56.283 56.048 0.338 0.000 1.027 71 H CB 0.531 30.383 29.762 0.151 0.000 1.356 71 H HN 0.392 nan 8.280 nan 0.000 0.425 72 N N 1.276 120.087 118.700 0.186 0.000 2.446 72 N HA 0.107 5.060 4.740 0.354 0.000 0.265 72 N C 0.555 176.064 175.510 -0.002 0.000 0.975 72 N CA -0.089 53.015 53.050 0.090 0.000 0.928 72 N CB 1.219 39.766 38.487 0.101 0.000 1.160 72 N HN 0.381 nan 8.380 nan 0.000 0.495 73 L N 2.540 123.694 121.223 -0.115 0.000 2.265 73 L HA -0.118 4.435 4.340 0.354 0.000 0.215 73 L C 1.735 178.549 176.870 -0.092 0.000 1.117 73 L CA 0.927 55.627 54.840 -0.232 0.000 0.782 73 L CB -0.141 41.703 42.059 -0.360 0.000 0.914 73 L HN 0.642 nan 8.230 nan 0.000 0.441 74 N N -1.758 116.919 118.700 -0.037 0.000 2.220 74 N HA 0.016 4.968 4.740 0.354 0.000 0.195 74 N C 0.316 175.831 175.510 0.007 0.000 1.123 74 N CA -0.139 52.904 53.050 -0.012 0.000 0.874 74 N CB 0.659 39.144 38.487 -0.004 0.000 0.995 74 N HN 0.383 nan 8.380 nan 0.000 0.498 75 Q N 0.865 120.676 119.800 0.018 0.000 2.377 75 Q HA 0.245 4.798 4.340 0.354 0.000 0.271 75 Q C -1.307 174.714 176.000 0.035 0.000 1.077 75 Q CA -0.938 54.882 55.803 0.029 0.000 0.820 75 Q CB 1.979 30.741 28.738 0.039 0.000 1.347 75 Q HN 0.019 nan 8.270 nan 0.000 0.444 76 N N 0.975 119.693 118.700 0.031 0.000 2.438 76 N HA -0.005 4.947 4.740 0.354 0.000 0.267 76 N C -0.239 175.282 175.510 0.019 0.000 1.222 76 N CA 0.599 53.669 53.050 0.032 0.000 0.930 76 N CB 0.465 38.967 38.487 0.025 0.000 1.083 76 N HN 0.535 nan 8.380 nan 0.000 0.476 77 N N 2.276 120.981 118.700 0.008 0.000 2.424 77 N HA 0.132 5.085 4.740 0.354 0.000 0.178 77 N C 0.895 176.352 175.510 -0.087 0.000 1.060 77 N CA 0.560 53.593 53.050 -0.028 0.000 0.901 77 N CB 0.259 38.731 38.487 -0.024 0.000 0.979 77 N HN 0.739 nan 8.380 nan 0.000 0.451 78 G N 0.094 108.855 108.800 -0.066 0.000 2.159 78 G HA2 -0.300 3.872 3.960 0.354 0.000 0.256 78 G HA3 -0.300 3.872 3.960 0.354 0.000 0.256 78 G C 0.837 175.657 174.900 -0.132 0.000 0.977 78 G CA 1.079 46.132 45.100 -0.078 0.000 0.652 78 G HN 0.480 nan 8.290 nan 0.000 0.531 79 T N -2.670 111.773 114.554 -0.185 0.000 3.058 79 T HA 0.460 5.023 4.350 0.354 0.000 0.278 79 T C 0.385 174.986 174.700 -0.166 0.000 0.974 79 T CA 0.569 62.520 62.100 -0.248 0.000 0.893 79 T CB 0.857 69.379 68.868 -0.577 0.000 1.138 79 T HN 0.317 nan 8.240 nan 0.000 0.529 80 E N 2.045 122.139 120.200 -0.177 0.000 2.366 80 E HA 0.474 5.037 4.350 0.354 0.000 0.266 80 E C -0.345 176.043 176.600 -0.353 0.000 1.051 80 E CA 0.003 56.205 56.400 -0.329 0.000 0.884 80 E CB 0.591 29.974 29.700 -0.529 0.000 1.006 80 E HN 0.467 nan 8.360 nan 0.000 0.417 81 Q N 1.595 121.145 119.800 -0.415 0.000 2.340 81 Q HA 0.417 4.970 4.340 0.354 0.000 0.268 81 Q C -1.296 174.430 176.000 -0.456 0.000 1.031 81 Q CA -0.686 54.936 55.803 -0.301 0.000 0.804 81 Q CB 1.603 30.265 28.738 -0.126 0.000 1.286 81 Q HN 0.502 nan 8.270 nan 0.000 0.448 82 Y N 0.620 120.852 120.300 -0.113 0.000 2.335 82 Y HA 0.613 5.375 4.550 0.353 0.000 0.338 82 Y C -0.377 175.426 175.900 -0.162 0.000 0.977 82 Y CA -0.949 57.043 58.100 -0.180 0.000 1.114 82 Y CB 1.902 40.220 38.460 -0.236 0.000 1.182 82 Y HN 0.362 nan 8.280 nan 0.000 0.463 83 V N 2.968 122.850 119.914 -0.053 0.000 2.777 83 V HA 0.796 5.129 4.120 0.354 0.000 0.306 83 V C -0.099 175.944 176.094 -0.086 0.000 1.112 83 V CA -0.527 61.735 62.300 -0.063 0.000 0.917 83 V CB 1.612 33.399 31.823 -0.060 0.000 1.018 83 V HN 0.895 nan 8.190 nan 0.000 0.426 84 G N 4.381 113.141 108.800 -0.066 0.000 2.594 84 G HA2 0.451 4.623 3.960 0.354 0.000 0.243 84 G HA3 0.451 4.623 3.960 0.354 0.000 0.243 84 G C -0.413 174.459 174.900 -0.047 0.000 1.229 84 G CA -0.271 44.803 45.100 -0.043 0.000 0.843 84 G HN 0.995 nan 8.290 nan 0.000 0.578 85 V N 1.518 121.418 119.914 -0.023 0.000 2.406 85 V HA 0.143 4.475 4.120 0.354 0.000 0.272 85 V C 1.144 177.213 176.094 -0.042 0.000 1.043 85 V CA -0.035 62.241 62.300 -0.039 0.000 0.915 85 V CB 1.189 33.008 31.823 -0.006 0.000 0.988 85 V HN 1.005 nan 8.190 nan 0.000 0.466 86 Q N 4.059 123.804 119.800 -0.091 0.000 2.259 86 Q HA 0.181 4.733 4.340 0.354 0.000 0.201 86 Q C 0.728 176.683 176.000 -0.076 0.000 0.938 86 Q CA 0.789 56.541 55.803 -0.086 0.000 0.872 86 Q CB 0.532 29.192 28.738 -0.129 0.000 0.971 86 Q HN 0.676 nan 8.270 nan 0.000 0.494 87 K N 0.259 120.598 120.400 -0.103 0.000 2.543 87 K HA 0.416 4.949 4.320 0.354 0.000 0.255 87 K C -1.786 174.801 176.600 -0.021 0.000 0.934 87 K CA -0.468 55.785 56.287 -0.056 0.000 0.810 87 K CB 1.545 34.003 32.500 -0.070 0.000 1.315 87 K HN 0.041 nan 8.250 nan 0.000 0.433 88 I N 3.951 124.543 120.570 0.037 0.000 2.389 88 I HA 0.295 4.678 4.170 0.354 0.000 0.288 88 I C -0.805 175.384 176.117 0.120 0.000 0.999 88 I CA -1.122 60.224 61.300 0.077 0.000 1.129 88 I CB 1.984 40.020 38.000 0.060 0.000 1.288 88 I HN 0.205 nan 8.210 nan 0.000 0.444 89 V N 7.427 127.449 119.914 0.179 0.000 2.304 89 V HA 0.305 4.637 4.120 0.354 0.000 0.278 89 V C 0.161 176.421 176.094 0.277 0.000 1.018 89 V CA -0.650 61.772 62.300 0.203 0.000 0.814 89 V CB 1.459 33.392 31.823 0.185 0.000 1.021 89 V HN 0.392 nan 8.190 nan 0.000 0.440 90 V N 3.769 123.817 119.914 0.223 0.000 2.686 90 V HA 0.272 4.604 4.120 0.354 0.000 0.295 90 V C 0.655 176.887 176.094 0.230 0.000 1.057 90 V CA -0.701 61.712 62.300 0.188 0.000 1.012 90 V CB 1.272 33.173 31.823 0.130 0.000 1.006 90 V HN 0.811 nan 8.190 nan 0.000 0.477 91 H N 6.913 125.947 119.070 -0.060 0.000 3.034 91 H HA 0.027 4.795 4.556 0.352 0.000 0.324 91 H C -1.668 173.604 175.328 -0.093 0.000 1.015 91 H CA -1.101 54.741 56.048 -0.344 0.000 1.429 91 H CB 1.651 31.004 29.762 -0.682 0.000 1.429 91 H HN 0.365 nan 8.280 nan 0.000 0.585 92 P HA -0.119 nan 4.420 nan 0.000 0.226 92 P C 0.269 177.672 177.300 0.172 0.000 1.153 92 P CA 1.126 64.187 63.100 -0.066 0.000 0.777 92 P CB 0.039 31.626 31.700 -0.188 0.000 0.794 93 Y N -2.763 117.630 120.300 0.155 0.000 2.457 93 Y HA 0.158 4.921 4.550 0.356 0.000 0.263 93 Y C 1.188 177.011 175.900 -0.129 0.000 1.164 93 Y CA -1.878 56.075 58.100 -0.244 0.000 1.274 93 Y CB -1.257 36.620 38.460 -0.971 0.000 1.097 93 Y HN 0.071 nan 8.280 nan 0.000 0.523 94 W N 3.244 124.610 121.300 0.109 0.000 2.251 94 W HA 0.147 5.031 4.660 0.373 0.000 0.327 94 W C -0.634 175.950 176.519 0.108 0.000 1.361 94 W CA 0.214 57.645 57.345 0.143 0.000 1.234 94 W CB 0.671 30.195 29.460 0.107 0.000 1.212 94 W HN 0.062 nan 8.180 nan 0.000 0.557 95 N N 3.973 122.146 118.700 -0.877 0.000 2.461 95 N HA 0.050 5.003 4.740 0.354 0.000 0.284 95 N C 0.600 175.278 175.510 -1.386 0.000 1.049 95 N CA -0.164 52.371 53.050 -0.858 0.000 0.889 95 N CB 1.694 39.944 38.487 -0.395 0.000 1.365 95 N HN 0.476 nan 8.380 nan 0.000 0.499 96 T N 1.468 115.405 114.554 -1.029 0.000 2.778 96 T HA -0.126 4.437 4.350 0.354 0.000 0.269 96 T C 0.344 174.839 174.700 -0.342 0.000 1.050 96 T CA 1.558 63.348 62.100 -0.516 0.000 1.137 96 T CB -0.096 68.724 68.868 -0.080 0.000 0.860 96 T HN 0.471 nan 8.240 nan 0.000 0.468 97 D N 0.900 121.112 120.400 -0.313 0.000 2.363 97 D HA 0.197 5.050 4.640 0.354 0.000 0.226 97 D C 0.477 176.645 176.300 -0.220 0.000 1.020 97 D CA 0.347 54.224 54.000 -0.204 0.000 0.892 97 D CB 0.098 40.807 40.800 -0.152 0.000 0.900 97 D HN 0.479 nan 8.370 nan 0.000 0.531 98 D N -2.479 117.728 120.400 -0.321 0.000 3.103 98 D HA 0.532 5.385 4.640 0.354 0.000 0.337 98 D C -0.130 176.003 176.300 -0.280 0.000 1.356 98 D CA 0.318 54.162 54.000 -0.259 0.000 0.951 98 D CB 0.476 41.157 40.800 -0.199 0.000 1.438 98 D HN -0.175 nan 8.370 nan 0.000 0.562 99 A N -1.283 121.499 122.820 -0.063 0.000 3.624 99 A HA 0.328 4.860 4.320 0.354 0.000 0.225 99 A C 1.594 179.093 177.584 -0.142 0.000 0.899 99 A CA 1.406 53.422 52.037 -0.035 0.000 1.848 99 A CB -2.296 16.730 19.000 0.043 0.000 0.804 99 A HN 2.086 nan 8.150 nan 0.000 0.720 100 G N -2.552 106.207 108.800 -0.069 0.000 2.512 100 G HA2 0.255 4.427 3.960 0.354 0.000 0.210 100 G HA3 0.255 4.427 3.960 0.354 0.000 0.210 100 G C 0.341 175.218 174.900 -0.039 0.000 1.295 100 G CA 0.618 45.606 45.100 -0.186 0.000 0.934 100 G HN 1.933 nan 8.290 nan 0.000 0.554 101 Y N -1.702 118.657 120.300 0.097 0.000 4.409 101 Y HA -0.155 4.606 4.550 0.352 0.000 0.228 101 Y C 0.809 176.648 175.900 -0.101 0.000 1.108 101 Y CA 0.847 58.875 58.100 -0.120 0.000 1.955 101 Y CB -1.959 36.469 38.460 -0.053 0.000 1.615 101 Y HN 0.751 nan 8.280 nan 0.000 0.665 102 D N 1.647 122.022 120.400 -0.043 0.000 2.551 102 D HA 0.485 5.337 4.640 0.354 0.000 0.223 102 D C -0.058 175.996 176.300 -0.410 0.000 1.144 102 D CA 0.381 54.190 54.000 -0.319 0.000 1.025 102 D CB -0.324 40.418 40.800 -0.098 0.000 1.085 102 D HN 0.478 nan 8.370 nan 0.000 0.506 103 I N 0.841 121.129 120.570 -0.469 0.000 2.787 103 I HA 0.630 5.013 4.170 0.354 0.000 0.294 103 I C -1.901 174.078 176.117 -0.230 0.000 1.365 103 I CA -0.581 60.493 61.300 -0.377 0.000 1.029 103 I CB 1.741 39.409 38.000 -0.554 0.000 1.313 103 I HN 0.238 nan 8.210 nan 0.000 0.431 104 A N 7.145 129.946 122.820 -0.031 0.000 2.572 104 A HA 0.822 5.354 4.320 0.354 0.000 0.295 104 A C -2.121 175.598 177.584 0.225 0.000 1.072 104 A CA -0.526 51.596 52.037 0.142 0.000 0.691 104 A CB 1.806 20.806 19.000 0.000 0.000 1.291 104 A HN 0.602 nan 8.150 nan 0.000 0.404 105 L N 1.575 122.973 121.223 0.291 0.000 2.346 105 L HA 0.593 5.145 4.340 0.354 0.000 0.276 105 L C -1.021 176.050 176.870 0.335 0.000 1.006 105 L CA -0.511 54.500 54.840 0.285 0.000 0.817 105 L CB 1.725 43.881 42.059 0.161 0.000 1.272 105 L HN 0.602 nan 8.230 nan 0.000 0.421 106 L N 3.530 124.929 121.223 0.294 0.000 2.305 106 L HA 0.558 5.110 4.340 0.354 0.000 0.284 106 L C -0.118 176.691 176.870 -0.103 0.000 1.013 106 L CA -0.521 54.379 54.840 0.101 0.000 0.819 106 L CB 1.718 43.804 42.059 0.045 0.000 1.227 106 L HN 0.577 nan 8.230 nan 0.000 0.417 107 R N 3.596 123.799 120.500 -0.496 0.000 2.265 107 R HA 0.549 5.102 4.340 0.354 0.000 0.314 107 R C -0.768 175.232 176.300 -0.501 0.000 1.053 107 R CA -0.502 54.970 56.100 -1.046 0.000 0.931 107 R CB 0.766 30.262 30.300 -1.341 0.000 1.024 107 R HN 0.600 nan 8.270 nan 0.000 0.457 108 L N 3.573 124.539 121.223 -0.429 0.000 2.399 108 L HA 0.287 4.840 4.340 0.354 0.000 0.266 108 L C 1.419 178.166 176.870 -0.205 0.000 1.114 108 L CA -0.374 54.326 54.840 -0.232 0.000 0.804 108 L CB 1.354 43.316 42.059 -0.162 0.000 1.146 108 L HN 0.829 nan 8.230 nan 0.000 0.451 109 A N 1.677 124.419 122.820 -0.131 0.000 2.015 109 A HA -0.031 4.501 4.320 0.354 0.000 0.219 109 A C 0.715 178.248 177.584 -0.084 0.000 1.163 109 A CA 1.127 53.105 52.037 -0.098 0.000 0.646 109 A CB -0.077 18.886 19.000 -0.062 0.000 0.806 109 A HN 0.776 nan 8.150 nan 0.000 0.448 110 Q N -1.406 118.346 119.800 -0.080 0.000 2.451 110 Q HA 0.561 5.114 4.340 0.354 0.000 0.281 110 Q C -0.909 175.054 176.000 -0.063 0.000 1.099 110 Q CA -0.337 55.430 55.803 -0.059 0.000 0.806 110 Q CB 2.048 30.763 28.738 -0.039 0.000 1.419 110 Q HN 0.151 nan 8.270 nan 0.000 0.427 111 S N 0.611 116.285 115.700 -0.044 0.000 2.499 111 S HA 0.425 5.108 4.470 0.354 0.000 0.275 111 S C -0.090 174.500 174.600 -0.017 0.000 1.257 111 S CA -0.759 57.424 58.200 -0.029 0.000 1.050 111 S CB 0.370 63.563 63.200 -0.013 0.000 0.937 111 S HN 0.452 nan 8.310 nan 0.000 0.490 112 V N 2.228 122.135 119.914 -0.011 0.000 2.953 112 V HA 0.531 4.863 4.120 0.354 0.000 0.304 112 V C 0.314 176.411 176.094 0.005 0.000 1.073 112 V CA -0.549 61.746 62.300 -0.007 0.000 1.064 112 V CB 0.700 32.519 31.823 -0.007 0.000 1.047 112 V HN 0.690 nan 8.190 nan 0.000 0.478 113 T N 5.223 119.781 114.554 0.007 0.000 2.806 113 T HA 0.539 5.102 4.350 0.354 0.000 0.290 113 T C -0.031 174.683 174.700 0.023 0.000 0.966 113 T CA -0.260 61.849 62.100 0.014 0.000 1.060 113 T CB 0.630 69.506 68.868 0.013 0.000 0.927 113 T HN 0.596 nan 8.240 nan 0.000 0.485 114 L N 4.591 125.828 121.223 0.023 0.000 2.371 114 L HA 0.522 5.074 4.340 0.354 0.000 0.272 114 L C 0.485 177.367 176.870 0.020 0.000 1.124 114 L CA -0.587 54.268 54.840 0.025 0.000 0.816 114 L CB 0.411 42.482 42.059 0.020 0.000 1.129 114 L HN 0.813 nan 8.230 nan 0.000 0.448 115 N N -1.181 117.529 118.700 0.017 0.000 3.449 115 N HA 0.076 5.029 4.740 0.354 0.000 0.312 115 N C 0.182 175.643 175.510 -0.081 0.000 1.557 115 N CA -0.215 52.831 53.050 -0.006 0.000 0.864 115 N CB 0.414 38.932 38.487 0.051 0.000 1.799 115 N HN 0.318 nan 8.380 nan 0.000 0.554 116 S N -1.926 113.641 115.700 -0.222 0.000 2.474 116 S HA -0.094 4.589 4.470 0.354 0.000 0.235 116 S C 0.472 174.766 174.600 -0.510 0.000 0.997 116 S CA 0.738 58.694 58.200 -0.407 0.000 0.949 116 S CB -0.796 62.076 63.200 -0.547 0.000 0.766 116 S HN 0.547 nan 8.310 nan 0.000 0.517 117 Y N 0.689 120.978 120.300 -0.018 0.000 2.458 117 Y HA 0.513 5.273 4.550 0.349 0.000 0.254 117 Y C 0.298 176.211 175.900 0.021 0.000 1.120 117 Y CA -0.551 57.547 58.100 -0.003 0.000 1.282 117 Y CB 0.576 39.034 38.460 -0.002 0.000 1.109 117 Y HN 0.116 nan 8.280 nan 0.000 0.526 118 V N 1.947 121.926 119.914 0.108 0.000 2.462 118 V HA 0.407 4.740 4.120 0.354 0.000 0.288 118 V C -0.774 175.353 176.094 0.055 0.000 1.020 118 V CA -0.763 61.591 62.300 0.090 0.000 0.857 118 V CB 1.354 33.225 31.823 0.079 0.000 1.013 118 V HN -0.007 nan 8.190 nan 0.000 0.431 119 Q N 3.270 123.109 119.800 0.064 0.000 2.456 119 Q HA 0.605 5.158 4.340 0.354 0.000 0.284 119 Q C -1.019 175.027 176.000 0.077 0.000 1.061 119 Q CA -0.784 55.051 55.803 0.054 0.000 0.799 119 Q CB 3.345 32.105 28.738 0.036 0.000 1.445 119 Q HN 0.597 nan 8.270 nan 0.000 0.411 120 L N 0.828 122.093 121.223 0.070 0.000 2.416 120 L HA 0.381 4.933 4.340 0.354 0.000 0.272 120 L C 1.059 177.987 176.870 0.097 0.000 1.161 120 L CA -0.357 54.532 54.840 0.081 0.000 0.845 120 L CB 0.269 42.368 42.059 0.066 0.000 1.119 120 L HN 0.661 nan 8.230 nan 0.000 0.464 121 G N 2.312 111.179 108.800 0.110 0.000 2.442 121 G HA2 0.370 4.543 3.960 0.354 0.000 0.249 121 G HA3 0.370 4.543 3.960 0.354 0.000 0.249 121 G C -0.339 174.622 174.900 0.102 0.000 1.263 121 G CA -0.423 44.756 45.100 0.130 0.000 0.846 121 G HN 0.345 nan 8.290 nan 0.000 0.555 122 V N 3.800 123.785 119.914 0.119 0.000 2.385 122 V HA 0.228 4.561 4.120 0.354 0.000 0.269 122 V C 0.571 176.701 176.094 0.061 0.000 1.043 122 V CA -0.307 62.046 62.300 0.088 0.000 0.906 122 V CB 0.729 32.618 31.823 0.109 0.000 0.995 122 V HN 0.470 nan 8.190 nan 0.000 0.467 123 L N 7.606 128.841 121.223 0.019 0.000 2.379 123 L HA 0.512 5.065 4.340 0.354 0.000 0.269 123 L C -2.046 174.779 176.870 -0.075 0.000 1.084 123 L CA -1.839 52.981 54.840 -0.032 0.000 0.802 123 L CB 1.467 43.514 42.059 -0.020 0.000 1.175 123 L HN 0.404 nan 8.230 nan 0.000 0.448 124 P HA 0.168 nan 4.420 nan 0.000 0.274 124 P C -0.747 176.495 177.300 -0.097 0.000 1.246 124 P CA -0.532 62.440 63.100 -0.213 0.000 0.795 124 P CB 0.485 31.874 31.700 -0.518 0.000 1.006 125 R N 0.382 120.852 120.500 -0.050 0.000 2.679 125 R HA 0.320 4.872 4.340 0.354 0.000 0.268 125 R C 0.399 176.683 176.300 -0.026 0.000 1.044 125 R CA -0.199 55.886 56.100 -0.025 0.000 1.105 125 R CB 0.115 30.411 30.300 -0.006 0.000 0.989 125 R HN 0.563 nan 8.270 nan 0.000 0.447 126 A N 1.395 124.205 122.820 -0.016 0.000 2.567 126 A HA 0.295 4.827 4.320 0.354 0.000 0.240 126 A C 1.342 178.918 177.584 -0.014 0.000 1.053 126 A CA 0.880 52.909 52.037 -0.013 0.000 0.755 126 A CB -0.315 18.681 19.000 -0.007 0.000 0.978 126 A HN 0.953 nan 8.150 nan 0.000 0.507 127 G N 2.004 110.793 108.800 -0.019 0.000 2.176 127 G HA2 -0.224 3.948 3.960 0.354 0.000 0.253 127 G HA3 -0.224 3.948 3.960 0.354 0.000 0.253 127 G C 0.489 175.388 174.900 -0.003 0.000 0.979 127 G CA 0.536 45.624 45.100 -0.019 0.000 0.641 127 G HN 1.251 nan 8.290 nan 0.000 0.530 128 T N 2.300 116.861 114.554 0.011 0.000 2.888 128 T HA 0.496 5.059 4.350 0.354 0.000 0.301 128 T C 0.370 175.111 174.700 0.069 0.000 1.001 128 T CA 0.388 62.516 62.100 0.047 0.000 1.147 128 T CB 1.111 70.028 68.868 0.082 0.000 0.931 128 T HN 0.253 nan 8.240 nan 0.000 0.541 129 I N 3.980 124.584 120.570 0.056 0.000 2.436 129 I HA 0.358 4.741 4.170 0.354 0.000 0.289 129 I C 0.040 176.175 176.117 0.030 0.000 1.010 129 I CA -0.811 60.516 61.300 0.045 0.000 1.098 129 I CB 1.597 39.605 38.000 0.013 0.000 1.266 129 I HN 0.486 nan 8.210 nan 0.000 0.434 130 L N 4.561 125.788 121.223 0.006 0.000 2.326 130 L HA 0.517 5.069 4.340 0.354 0.000 0.278 130 L C 0.979 177.824 176.870 -0.040 0.000 1.092 130 L CA -0.585 54.225 54.840 -0.051 0.000 0.810 130 L CB 1.258 43.224 42.059 -0.155 0.000 1.153 130 L HN 0.708 nan 8.230 nan 0.000 0.439 131 A N 2.814 125.610 122.820 -0.039 0.000 2.507 131 A HA -0.024 4.508 4.320 0.354 0.000 0.235 131 A C 0.277 177.839 177.584 -0.038 0.000 1.070 131 A CA -0.175 51.844 52.037 -0.029 0.000 0.768 131 A CB -0.143 18.841 19.000 -0.026 0.000 1.011 131 A HN 0.822 nan 8.150 nan 0.000 0.502 132 N N 0.586 119.269 118.700 -0.029 0.000 2.353 132 N HA -0.044 4.908 4.740 0.354 0.000 0.248 132 N C 0.541 176.027 175.510 -0.039 0.000 1.240 132 N CA 1.500 54.529 53.050 -0.035 0.000 0.862 132 N CB -0.067 38.401 38.487 -0.031 0.000 1.086 132 N HN 0.757 nan 8.380 nan 0.000 0.453 133 N N 0.203 118.873 118.700 -0.050 0.000 2.776 133 N HA -0.211 4.742 4.740 0.354 0.000 0.250 133 N C -1.327 174.145 175.510 -0.064 0.000 1.112 133 N CA 0.923 53.942 53.050 -0.052 0.000 0.733 133 N CB -1.279 37.195 38.487 -0.021 0.000 1.097 133 N HN 0.442 nan 8.380 nan 0.000 0.558 134 S N 0.977 116.623 115.700 -0.090 0.000 2.576 134 S HA 0.315 4.997 4.470 0.354 0.000 0.276 134 S C -2.269 172.246 174.600 -0.141 0.000 1.339 134 S CA -0.644 57.496 58.200 -0.100 0.000 1.039 134 S CB 1.067 64.189 63.200 -0.129 0.000 0.902 134 S HN 0.177 nan 8.310 nan 0.000 0.516 135 P HA 0.353 nan 4.420 nan 0.000 0.282 135 P C -1.013 176.235 177.300 -0.087 0.000 1.274 135 P CA -0.221 62.839 63.100 -0.066 0.000 0.770 135 P CB 0.064 31.868 31.700 0.173 0.000 0.867 136 c N 3.678 122.101 118.600 -0.295 0.000 3.090 136 c HA 0.557 5.339 4.570 0.354 0.000 0.305 136 c C -0.874 173.047 174.090 -0.282 0.000 1.292 136 c CA -0.436 55.806 56.329 -0.146 0.000 1.482 136 c CB 1.498 43.865 42.510 -0.238 0.000 1.897 136 c HN 0.499 nan 8.230 nan 0.000 0.469 137 Y N 0.875 121.180 120.300 0.009 0.000 2.409 137 Y HA 0.648 5.408 4.550 0.351 0.000 0.343 137 Y C 0.112 175.911 175.900 -0.168 0.000 0.973 137 Y CA -0.499 57.563 58.100 -0.063 0.000 1.064 137 Y CB 1.312 39.688 38.460 -0.141 0.000 1.207 137 Y HN 0.631 nan 8.280 nan 0.000 0.452 138 I N 3.511 124.088 120.570 0.013 0.000 2.440 138 I HA 0.489 4.871 4.170 0.354 0.000 0.294 138 I C -0.388 175.674 176.117 -0.093 0.000 0.995 138 I CA -0.112 61.178 61.300 -0.017 0.000 1.306 138 I CB 0.933 39.002 38.000 0.114 0.000 1.407 138 I HN 0.790 nan 8.210 nan 0.000 0.501 139 T N 2.734 117.190 114.554 -0.164 0.000 2.907 139 T HA 0.932 5.494 4.350 0.354 0.000 0.292 139 T C -0.375 174.212 174.700 -0.188 0.000 1.043 139 T CA -0.527 61.414 62.100 -0.265 0.000 1.003 139 T CB 1.902 70.477 68.868 -0.489 0.000 1.084 139 T HN 1.052 nan 8.240 nan 0.000 0.483 140 G N -0.112 108.515 108.800 -0.287 0.000 2.313 140 G HA2 0.353 4.525 3.960 0.354 0.000 0.296 140 G HA3 0.353 4.525 3.960 0.354 0.000 0.296 140 G C -1.178 173.532 174.900 -0.316 0.000 1.356 140 G CA -0.855 44.106 45.100 -0.231 0.000 0.833 140 G HN 0.674 nan 8.290 nan 0.000 0.552 141 W N 1.121 122.380 121.300 -0.068 0.000 3.102 141 W HA 0.377 5.126 4.660 0.149 0.000 0.401 141 W C 1.174 177.628 176.519 -0.108 0.000 1.070 141 W CA -0.095 57.137 57.345 -0.189 0.000 1.921 141 W CB 0.790 29.948 29.460 -0.503 0.000 1.118 141 W HN 0.828 nan 8.180 nan 0.000 0.647 142 G N 1.025 109.937 108.800 0.188 0.000 2.683 142 G HA2 0.267 4.440 3.960 0.354 0.000 0.260 142 G HA3 0.267 4.440 3.960 0.354 0.000 0.260 142 G C 0.115 175.090 174.900 0.125 0.000 1.238 142 G CA -0.666 44.544 45.100 0.185 0.000 0.934 142 G HN -0.046 nan 8.290 nan 0.000 0.534 143 L N -0.168 121.126 121.223 0.118 0.000 2.543 143 L HA 0.036 4.589 4.340 0.354 0.000 0.285 143 L C 2.023 178.936 176.870 0.071 0.000 1.236 143 L CA 0.496 55.391 54.840 0.091 0.000 0.871 143 L CB 0.517 42.627 42.059 0.085 0.000 1.121 143 L HN 0.788 nan 8.230 nan 0.000 0.501 144 T N -0.641 113.949 114.554 0.061 0.000 3.081 144 T HA 0.210 4.773 4.350 0.354 0.000 0.250 144 T C 0.795 175.523 174.700 0.046 0.000 1.100 144 T CA -0.020 62.110 62.100 0.050 0.000 1.038 144 T CB 0.275 69.169 68.868 0.044 0.000 0.962 144 T HN 0.607 nan 8.240 nan 0.000 0.516 148 N N 0.326 119.053 118.700 0.045 0.000 2.714 148 N HA -0.158 4.795 4.740 0.354 0.000 0.250 148 N C 0.612 176.147 175.510 0.043 0.000 1.117 148 N CA 1.499 54.574 53.050 0.043 0.000 0.719 148 N CB -0.930 37.578 38.487 0.034 0.000 1.081 148 N HN 0.924 nan 8.380 nan 0.000 0.557 149 G N -0.187 108.641 108.800 0.048 0.000 2.882 149 G HA2 0.496 4.669 3.960 0.354 0.000 0.164 149 G HA3 0.496 4.669 3.960 0.354 0.000 0.164 149 G C 0.080 175.013 174.900 0.055 0.000 1.429 149 G CA 0.091 45.220 45.100 0.047 0.000 1.059 149 G HN 0.346 nan 8.290 nan 0.000 0.581 150 Q N -1.187 118.647 119.800 0.056 0.000 2.433 150 Q HA 0.608 5.161 4.340 0.354 0.000 0.279 150 Q C -0.866 175.177 176.000 0.072 0.000 1.105 150 Q CA -0.918 54.922 55.803 0.063 0.000 0.815 150 Q CB 1.803 30.572 28.738 0.052 0.000 1.403 150 Q HN 0.359 nan 8.270 nan 0.000 0.435 151 L N 1.551 122.823 121.223 0.083 0.000 2.506 151 L HA 0.251 4.804 4.340 0.354 0.000 0.281 151 L C 0.535 177.452 176.870 0.078 0.000 1.228 151 L CA -0.127 54.768 54.840 0.092 0.000 0.850 151 L CB 0.263 42.376 42.059 0.090 0.000 1.110 151 L HN 0.862 nan 8.230 nan 0.000 0.496 152 A N 2.733 125.609 122.820 0.093 0.000 2.425 152 A HA 0.109 4.642 4.320 0.354 0.000 0.242 152 A C 0.820 178.479 177.584 0.125 0.000 1.077 152 A CA -0.045 52.048 52.037 0.093 0.000 0.781 152 A CB 0.449 19.493 19.000 0.074 0.000 1.020 152 A HN 0.913 nan 8.150 nan 0.000 0.494 153 Q N -0.432 119.425 119.800 0.095 0.000 2.204 153 Q HA 0.023 4.575 4.340 0.354 0.000 0.198 153 Q C 0.483 176.568 176.000 0.141 0.000 0.946 153 Q CA 1.336 57.191 55.803 0.087 0.000 0.859 153 Q CB 0.098 28.864 28.738 0.047 0.000 0.946 153 Q HN 0.943 nan 8.270 nan 0.000 0.474 154 T N -1.600 113.005 114.554 0.085 0.000 2.888 154 T HA 0.453 5.015 4.350 0.354 0.000 0.284 154 T C -0.333 174.239 174.700 -0.213 0.000 1.017 154 T CA -0.947 61.108 62.100 -0.075 0.000 1.022 154 T CB 1.617 70.385 68.868 -0.168 0.000 1.013 154 T HN 0.000 nan 8.240 nan 0.000 0.465 155 L N 2.661 123.571 121.223 -0.522 0.000 2.559 155 L HA 0.218 4.770 4.340 0.354 0.000 0.274 155 L C 0.048 176.674 176.870 -0.407 0.000 1.205 155 L CA 0.783 55.098 54.840 -0.874 0.000 0.907 155 L CB -0.050 41.540 42.059 -0.781 0.000 1.153 155 L HN 0.628 nan 8.230 nan 0.000 0.490 156 Q N 4.646 124.224 119.800 -0.369 0.000 2.257 156 Q HA 0.442 4.995 4.340 0.354 0.000 0.262 156 Q C -1.021 174.901 176.000 -0.129 0.000 0.997 156 Q CA -0.547 55.163 55.803 -0.155 0.000 0.873 156 Q CB 2.002 30.682 28.738 -0.097 0.000 1.312 156 Q HN 0.758 nan 8.270 nan 0.000 0.450 157 Q N -0.714 119.078 119.800 -0.014 0.000 2.397 157 Q HA 0.887 5.440 4.340 0.354 0.000 0.275 157 Q C -1.646 174.452 176.000 0.164 0.000 1.090 157 Q CA -1.152 54.671 55.803 0.034 0.000 0.809 157 Q CB 2.278 31.059 28.738 0.073 0.000 1.362 157 Q HN 0.524 nan 8.270 nan 0.000 0.431 158 A N 1.718 124.674 122.820 0.226 0.000 2.455 158 A HA 0.476 5.009 4.320 0.354 0.000 0.300 158 A C -2.103 175.609 177.584 0.213 0.000 1.040 158 A CA -0.652 51.523 52.037 0.231 0.000 0.697 158 A CB 1.296 20.370 19.000 0.123 0.000 1.265 158 A HN 0.717 nan 8.150 nan 0.000 0.407 159 Y N 2.813 123.088 120.300 -0.042 0.000 2.436 159 Y HA 0.552 5.313 4.550 0.353 0.000 0.343 159 Y C -0.727 175.066 175.900 -0.179 0.000 1.008 159 Y CA -0.261 57.612 58.100 -0.379 0.000 1.241 159 Y CB 0.368 38.628 38.460 -0.334 0.000 1.153 159 Y HN 0.486 nan 8.280 nan 0.000 0.521 160 L N 10.174 131.065 121.223 -0.553 0.000 2.401 160 L HA 0.387 4.940 4.340 0.354 0.000 0.263 160 L C -2.445 174.135 176.870 -0.483 0.000 1.004 160 L CA -2.168 52.456 54.840 -0.360 0.000 0.881 160 L CB 1.518 43.497 42.059 -0.133 0.000 1.219 160 L HN 0.524 nan 8.230 nan 0.000 0.441 161 P HA 0.106 nan 4.420 nan 0.000 0.272 161 P C 0.009 177.191 177.300 -0.196 0.000 1.223 161 P CA -0.179 62.698 63.100 -0.372 0.000 0.784 161 P CB 0.607 32.163 31.700 -0.242 0.000 0.923 162 T N -1.098 113.355 114.554 -0.169 0.000 2.898 162 T HA 0.304 4.866 4.350 0.354 0.000 0.301 162 T C 0.079 174.745 174.700 -0.057 0.000 1.049 162 T CA -0.478 61.559 62.100 -0.106 0.000 1.095 162 T CB 0.089 68.890 68.868 -0.111 0.000 0.976 162 T HN 0.152 nan 8.240 nan 0.000 0.539 163 V N 3.710 123.611 119.914 -0.023 0.000 2.407 163 V HA 0.325 4.657 4.120 0.354 0.000 0.291 163 V C 0.045 176.118 176.094 -0.035 0.000 1.018 163 V CA -1.096 61.184 62.300 -0.033 0.000 0.842 163 V CB 1.077 32.899 31.823 -0.003 0.000 0.996 163 V HN 1.147 nan 8.190 nan 0.000 0.426 164 D N 2.896 123.267 120.400 -0.047 0.000 2.361 164 D HA -0.052 4.801 4.640 0.354 0.000 0.239 164 D C 1.041 177.346 176.300 0.009 0.000 1.200 164 D CA -0.203 53.796 54.000 -0.003 0.000 0.915 164 D CB 0.680 41.481 40.800 0.002 0.000 1.170 164 D HN 0.462 nan 8.370 nan 0.000 0.444 165 Y N 1.012 121.286 120.300 -0.043 0.000 2.165 165 Y HA -0.199 4.563 4.550 0.353 0.000 0.286 165 Y C 2.447 178.323 175.900 -0.040 0.000 1.155 165 Y CA 2.649 60.731 58.100 -0.030 0.000 1.164 165 Y CB -0.666 37.783 38.460 -0.018 0.000 0.978 165 Y HN 0.494 nan 8.280 nan 0.000 0.513 166 A N 0.183 122.962 122.820 -0.068 0.000 1.978 166 A HA -0.173 4.360 4.320 0.354 0.000 0.220 166 A C 2.279 179.721 177.584 -0.236 0.000 1.170 166 A CA 2.084 54.025 52.037 -0.161 0.000 0.636 166 A CB -1.011 17.968 19.000 -0.035 0.000 0.810 166 A HN 0.606 nan 8.150 nan 0.000 0.448 167 I N -0.331 120.085 120.570 -0.256 0.000 2.339 167 I HA -0.198 4.184 4.170 0.354 0.000 0.245 167 I C 2.651 178.434 176.117 -0.557 0.000 1.096 167 I CA 1.163 62.215 61.300 -0.415 0.000 1.408 167 I CB -0.398 37.331 38.000 -0.452 0.000 1.092 167 I HN 0.610 nan 8.210 nan 0.000 0.423 168 C N -0.157 118.912 119.300 -0.385 0.000 2.472 168 C HA 0.064 4.736 4.460 0.354 0.000 0.278 168 C C 2.018 177.002 174.990 -0.010 0.000 1.447 168 C CA -0.108 58.814 59.018 -0.159 0.000 1.773 168 C CB -1.869 25.901 27.740 0.050 0.000 1.793 168 C HN 0.507 nan 8.230 nan 0.000 0.544 169 S N 1.481 117.031 115.700 -0.249 0.000 3.548 169 S HA 0.303 4.986 4.470 0.354 0.000 0.195 169 S C 1.102 175.628 174.600 -0.123 0.000 1.432 169 S CA 0.517 58.578 58.200 -0.233 0.000 1.087 169 S CB -0.755 62.039 63.200 -0.677 0.000 1.337 169 S HN 1.164 nan 8.310 nan 0.000 0.505 170 S N 0.055 115.794 115.700 0.064 0.000 2.523 170 S HA -0.349 4.334 4.470 0.354 0.000 0.320 170 S C 0.704 175.222 174.600 -0.136 0.000 1.112 170 S CA 1.780 59.958 58.200 -0.037 0.000 1.119 170 S CB -1.460 61.703 63.200 -0.061 0.000 0.607 170 S HN 0.786 nan 8.310 nan 0.000 0.510 171 Y N -0.908 119.335 120.300 -0.095 0.000 3.115 171 Y HA 0.469 5.231 4.550 0.353 0.000 0.252 171 Y C 1.915 177.702 175.900 -0.188 0.000 0.907 171 Y CA -0.082 57.929 58.100 -0.149 0.000 1.261 171 Y CB -0.652 37.791 38.460 -0.029 0.000 1.128 171 Y HN 0.192 nan 8.280 nan 0.000 0.541 172 W N 0.335 121.751 121.300 0.192 0.000 3.211 172 W HA 0.342 5.215 4.660 0.355 0.000 0.292 172 W C 1.237 177.802 176.519 0.076 0.000 1.268 172 W CA 0.717 58.135 57.345 0.121 0.000 1.702 172 W CB -0.166 29.378 29.460 0.140 0.000 1.092 172 W HN 0.649 nan 8.180 nan 0.000 0.643 173 G N 1.215 110.157 108.800 0.236 0.000 2.582 173 G HA2 -0.410 3.763 3.960 0.354 0.000 0.288 173 G HA3 -0.410 3.763 3.960 0.354 0.000 0.288 173 G C 0.912 175.892 174.900 0.133 0.000 1.247 173 G CA 0.832 46.013 45.100 0.135 0.000 0.972 173 G HN 0.363 nan 8.290 nan 0.000 0.557 174 S N -0.514 115.252 115.700 0.109 0.000 2.701 174 S HA 0.211 4.894 4.470 0.354 0.000 0.220 174 S C 1.845 176.518 174.600 0.122 0.000 0.954 174 S CA 1.395 59.657 58.200 0.104 0.000 0.936 174 S CB 0.123 63.369 63.200 0.077 0.000 0.777 174 S HN 0.837 nan 8.310 nan 0.000 0.518 175 T N 1.931 116.593 114.554 0.179 0.000 2.708 175 T HA -0.018 4.544 4.350 0.354 0.000 0.266 175 T C 0.975 175.758 174.700 0.138 0.000 1.037 175 T CA 0.991 63.196 62.100 0.175 0.000 1.146 175 T CB -0.245 68.845 68.868 0.371 0.000 0.865 175 T HN 0.402 nan 8.240 nan 0.000 0.435 176 V N 1.983 121.996 119.914 0.165 0.000 2.834 176 V HA 0.346 4.679 4.120 0.354 0.000 0.301 176 V C -0.381 175.833 176.094 0.199 0.000 1.066 176 V CA -0.318 62.056 62.300 0.122 0.000 1.052 176 V CB 1.022 32.890 31.823 0.074 0.000 1.021 176 V HN 0.179 nan 8.190 nan 0.000 0.480 177 K N 3.638 124.144 120.400 0.177 0.000 2.400 177 K HA 0.356 4.888 4.320 0.354 0.000 0.246 177 K C 0.394 177.034 176.600 0.066 0.000 0.995 177 K CA -0.830 55.547 56.287 0.150 0.000 0.840 177 K CB 1.041 33.547 32.500 0.010 0.000 1.293 177 K HN 0.579 nan 8.250 nan 0.000 0.445 178 N N 0.500 119.078 118.700 -0.204 0.000 2.453 178 N HA -0.125 4.827 4.740 0.354 0.000 0.183 178 N C 0.758 176.168 175.510 -0.167 0.000 1.041 178 N CA 1.094 53.915 53.050 -0.383 0.000 0.900 178 N CB 0.110 38.264 38.487 -0.556 0.000 0.961 178 N HN 0.527 nan 8.380 nan 0.000 0.443 179 S N -1.253 114.380 115.700 -0.112 0.000 2.701 179 S HA 0.198 4.881 4.470 0.354 0.000 0.220 179 S C 0.460 175.077 174.600 0.029 0.000 0.954 179 S CA -0.194 57.968 58.200 -0.065 0.000 0.936 179 S CB -0.311 62.825 63.200 -0.106 0.000 0.777 179 S HN 0.152 nan 8.310 nan 0.000 0.518 180 M N 0.871 120.485 119.600 0.023 0.000 2.662 180 M HA 0.565 5.257 4.480 0.354 0.000 0.310 180 M C -1.294 175.042 176.300 0.059 0.000 1.204 180 M CA -0.829 54.496 55.300 0.041 0.000 0.891 180 M CB 2.484 35.082 32.600 -0.003 0.000 1.732 180 M HN -0.129 nan 8.290 nan 0.000 0.467 181 V N 0.629 120.592 119.914 0.083 0.000 2.555 181 V HA 0.459 4.791 4.120 0.354 0.000 0.302 181 V C -0.856 175.325 176.094 0.145 0.000 1.038 181 V CA -0.769 61.584 62.300 0.089 0.000 0.887 181 V CB 1.780 33.629 31.823 0.044 0.000 0.991 181 V HN 0.957 nan 8.190 nan 0.000 0.434 182 C N 3.651 123.014 119.300 0.106 0.000 2.376 182 C HA 0.968 5.641 4.460 0.354 0.000 0.335 182 C C 0.456 175.531 174.990 0.141 0.000 1.229 182 C CA -0.483 58.621 59.018 0.143 0.000 1.867 182 C CB 0.716 28.530 27.740 0.124 0.000 2.319 182 C HN 1.065 nan 8.230 nan 0.000 0.515 183 A N 2.153 125.108 122.820 0.225 0.000 2.520 183 A HA 0.908 5.441 4.320 0.354 0.000 0.298 183 A C 0.051 177.716 177.584 0.135 0.000 1.051 183 A CA 0.496 52.597 52.037 0.107 0.000 0.690 183 A CB 0.920 19.900 19.000 -0.032 0.000 1.281 183 A HN 2.420 nan 8.150 nan 0.000 0.402 184 G N 0.934 109.765 108.800 0.050 0.000 2.578 184 G HA2 0.430 4.603 3.960 0.354 0.000 0.232 184 G HA3 0.430 4.603 3.960 0.354 0.000 0.232 184 G C 1.423 176.379 174.900 0.093 0.000 1.176 184 G CA 1.407 46.540 45.100 0.054 0.000 0.968 184 G HN 2.860 nan 8.290 nan 0.000 0.583 185 G N -0.210 108.647 108.800 0.095 0.000 2.136 185 G HA2 -0.030 4.142 3.960 0.354 0.000 0.242 185 G HA3 -0.030 4.142 3.960 0.354 0.000 0.242 185 G C 0.819 175.736 174.900 0.029 0.000 0.989 185 G CA 1.505 46.650 45.100 0.074 0.000 0.682 185 G HN 2.250 nan 8.290 nan 0.000 0.522 186 D N -0.052 120.368 120.400 0.032 0.000 2.349 186 D HA 0.329 5.182 4.640 0.354 0.000 0.224 186 D C 1.769 178.073 176.300 0.005 0.000 1.029 186 D CA 0.766 54.778 54.000 0.021 0.000 0.879 186 D CB -0.638 40.183 40.800 0.035 0.000 0.906 186 D HN 1.634 nan 8.370 nan 0.000 0.528 187 G N 0.885 109.686 108.800 0.000 0.000 2.132 187 G HA2 -0.334 3.838 3.960 0.354 0.000 0.228 187 G HA3 -0.334 3.838 3.960 0.354 0.000 0.228 187 G C 0.078 174.984 174.900 0.009 0.000 1.000 187 G CA -0.123 44.973 45.100 -0.006 0.000 0.693 187 G HN 0.459 nan 8.290 nan 0.000 0.515 188 R N -0.056 120.472 120.500 0.048 0.000 2.457 188 R HA 0.241 4.794 4.340 0.354 0.000 0.274 188 R C 0.524 176.859 176.300 0.058 0.000 0.935 188 R CA 1.552 57.686 56.100 0.057 0.000 1.115 188 R CB 0.242 30.583 30.300 0.068 0.000 0.860 188 R HN 0.633 nan 8.270 nan 0.000 0.426 189 S N 0.305 116.042 115.700 0.062 0.000 2.580 189 S HA 0.405 5.088 4.470 0.354 0.000 0.281 189 S C -0.284 174.354 174.600 0.063 0.000 1.129 189 S CA -0.309 57.931 58.200 0.066 0.000 0.862 189 S CB 1.279 64.514 63.200 0.058 0.000 1.090 189 S HN 0.775 nan 8.310 nan 0.000 0.451 190 G N 1.080 109.913 108.800 0.055 0.000 2.716 190 G HA2 0.495 4.668 3.960 0.354 0.000 0.251 190 G HA3 0.495 4.668 3.960 0.354 0.000 0.251 190 G C 0.089 175.013 174.900 0.040 0.000 1.224 190 G CA 0.365 45.486 45.100 0.035 0.000 0.891 190 G HN 1.092 nan 8.290 nan 0.000 0.561 191 C N -2.304 117.029 119.300 0.054 0.000 3.258 191 C HA 0.467 5.140 4.460 0.354 0.000 0.376 191 C C -0.572 174.475 174.990 0.094 0.000 1.869 191 C CA -0.918 58.143 59.018 0.072 0.000 1.189 191 C CB 1.075 28.861 27.740 0.077 0.000 2.230 191 C HN 0.672 nan 8.230 nan 0.000 0.432 192 Q N 0.662 120.525 119.800 0.106 0.000 2.297 192 Q HA 0.452 5.005 4.340 0.354 0.000 0.267 192 Q C 0.964 177.063 176.000 0.165 0.000 1.006 192 Q CA 1.776 57.657 55.803 0.129 0.000 0.896 192 Q CB 0.136 28.943 28.738 0.115 0.000 1.186 192 Q HN 1.306 nan 8.270 nan 0.000 0.392 193 G N 2.668 111.586 108.800 0.195 0.000 2.213 193 G HA2 -0.217 3.956 3.960 0.354 0.000 0.226 193 G HA3 -0.217 3.956 3.960 0.354 0.000 0.226 193 G C 0.464 175.564 174.900 0.334 0.000 0.992 193 G CA 0.100 45.372 45.100 0.286 0.000 0.632 193 G HN 0.620 nan 8.290 nan 0.000 0.511 194 D N 0.963 121.493 120.400 0.215 0.000 2.346 194 D HA 0.193 5.046 4.640 0.354 0.000 0.206 194 D C 1.349 177.724 176.300 0.124 0.000 1.001 194 D CA 0.663 54.769 54.000 0.175 0.000 0.871 194 D CB 0.153 41.018 40.800 0.107 0.000 0.943 194 D HN 0.353 nan 8.370 nan 0.000 0.518 195 S N -0.429 115.338 115.700 0.111 0.000 2.558 195 S HA 0.285 4.968 4.470 0.354 0.000 0.291 195 S C 1.577 176.168 174.600 -0.015 0.000 1.306 195 S CA 0.832 59.070 58.200 0.065 0.000 1.056 195 S CB 0.957 64.245 63.200 0.147 0.000 0.836 195 S HN 0.475 nan 8.310 nan 0.000 0.504 196 G N 1.994 110.761 108.800 -0.054 0.000 2.253 196 G HA2 -0.199 3.974 3.960 0.354 0.000 0.251 196 G HA3 -0.199 3.974 3.960 0.354 0.000 0.251 196 G C 0.439 175.343 174.900 0.007 0.000 0.998 196 G CA 0.029 45.088 45.100 -0.068 0.000 0.621 196 G HN 1.126 nan 8.290 nan 0.000 0.524 197 G N 0.790 109.620 108.800 0.050 0.000 2.588 197 G HA2 0.647 4.819 3.960 0.354 0.000 0.281 197 G HA3 0.647 4.819 3.960 0.354 0.000 0.281 197 G C -2.098 172.811 174.900 0.015 0.000 1.236 197 G CA -0.363 44.770 45.100 0.054 0.000 0.969 197 G HN 0.353 nan 8.290 nan 0.000 0.504 198 P HA 0.283 nan 4.420 nan 0.000 0.281 198 P C -1.029 176.053 177.300 -0.362 0.000 1.249 198 P CA -0.558 62.369 63.100 -0.288 0.000 0.810 198 P CB 1.931 33.264 31.700 -0.611 0.000 1.008 199 L N 4.000 124.989 121.223 -0.390 0.000 2.280 199 L HA 0.346 4.898 4.340 0.354 0.000 0.287 199 L C -0.188 176.470 176.870 -0.353 0.000 1.023 199 L CA -0.373 54.172 54.840 -0.492 0.000 0.819 199 L CB 0.034 41.546 42.059 -0.911 0.000 1.212 199 L HN 0.345 nan 8.230 nan 0.000 0.420 200 H N 4.517 123.513 119.070 -0.124 0.000 2.552 200 H HA 0.385 5.149 4.556 0.348 0.000 0.311 200 H C -0.817 174.663 175.328 0.254 0.000 1.071 200 H CA -0.560 55.541 56.048 0.087 0.000 1.307 200 H CB 1.066 30.814 29.762 -0.023 0.000 1.416 200 H HN 0.577 nan 8.280 nan 0.000 0.464 201 c N 4.113 122.946 118.600 0.389 0.000 2.455 201 c HA 0.210 4.993 4.570 0.354 0.000 0.320 201 c C 0.270 174.423 174.090 0.106 0.000 1.226 201 c CA -0.930 55.498 56.329 0.165 0.000 1.569 201 c CB 1.295 43.654 42.510 -0.252 0.000 2.200 201 c HN 0.636 nan 8.230 nan 0.000 0.491 202 L N 4.289 125.457 121.223 -0.092 0.000 2.278 202 L HA 0.672 5.224 4.340 0.354 0.000 0.287 202 L C -0.554 176.205 176.870 -0.186 0.000 1.072 202 L CA 0.559 55.160 54.840 -0.399 0.000 0.819 202 L CB 0.442 42.185 42.059 -0.526 0.000 1.176 202 L HN 0.562 nan 8.230 nan 0.000 0.435 203 V N 5.364 125.204 119.914 -0.122 0.000 2.623 203 V HA 0.399 4.732 4.120 0.354 0.000 0.304 203 V C -0.042 176.032 176.094 -0.034 0.000 1.054 203 V CA -1.010 61.259 62.300 -0.052 0.000 0.882 203 V CB 1.623 33.458 31.823 0.019 0.000 1.002 203 V HN 0.784 nan 8.190 nan 0.000 0.424 204 N N 3.782 122.462 118.700 -0.032 0.000 2.716 204 N HA -0.235 4.718 4.740 0.354 0.000 0.250 204 N C 1.232 176.723 175.510 -0.032 0.000 1.033 204 N CA 1.625 54.661 53.050 -0.022 0.000 0.727 204 N CB -0.877 37.608 38.487 -0.004 0.000 0.950 204 N HN 1.614 nan 8.380 nan 0.000 0.541 205 G N -1.836 106.928 108.800 -0.061 0.000 2.199 205 G HA2 -0.314 3.859 3.960 0.354 0.000 0.254 205 G HA3 -0.314 3.859 3.960 0.354 0.000 0.254 205 G C -0.170 174.680 174.900 -0.082 0.000 0.982 205 G CA 0.566 45.625 45.100 -0.068 0.000 0.632 205 G HN 0.451 nan 8.290 nan 0.000 0.529 206 Q N -0.642 119.114 119.800 -0.074 0.000 2.345 206 Q HA 0.587 5.139 4.340 0.354 0.000 0.268 206 Q C -0.887 175.080 176.000 -0.056 0.000 1.054 206 Q CA -0.831 54.956 55.803 -0.025 0.000 0.835 206 Q CB 1.529 30.292 28.738 0.041 0.000 1.339 206 Q HN 0.289 nan 8.270 nan 0.000 0.447 207 Y N 0.388 120.771 120.300 0.137 0.000 2.319 207 Y HA 0.446 5.212 4.550 0.360 0.000 0.328 207 Y C 0.369 176.404 175.900 0.225 0.000 1.133 207 Y CA 0.027 58.259 58.100 0.220 0.000 1.265 207 Y CB 1.186 39.826 38.460 0.300 0.000 1.218 207 Y HN 0.606 nan 8.280 nan 0.000 0.508 208 A N 2.119 125.191 122.820 0.420 0.000 2.454 208 A HA 0.721 5.253 4.320 0.354 0.000 0.302 208 A C -1.496 176.298 177.584 0.350 0.000 1.079 208 A CA -0.822 51.408 52.037 0.322 0.000 0.731 208 A CB 1.056 20.188 19.000 0.220 0.000 1.299 208 A HN 0.447 nan 8.150 nan 0.000 0.413 209 V N 3.238 123.259 119.914 0.177 0.000 2.356 209 V HA 0.159 4.492 4.120 0.354 0.000 0.258 209 V C 0.824 176.918 176.094 0.002 0.000 1.065 209 V CA 0.080 62.415 62.300 0.059 0.000 0.935 209 V CB -0.421 31.398 31.823 -0.005 0.000 1.061 209 V HN 1.000 nan 8.190 nan 0.000 0.484 210 H N 3.129 122.163 119.070 -0.059 0.000 2.562 210 H HA 0.259 5.026 4.556 0.352 0.000 0.267 210 H C 1.085 176.366 175.328 -0.079 0.000 0.959 210 H CA 0.704 56.719 56.048 -0.056 0.000 1.204 210 H CB 1.380 31.099 29.762 -0.071 0.000 1.430 210 H HN 0.686 nan 8.280 nan 0.000 0.545 211 G N 0.455 109.231 108.800 -0.040 0.000 2.612 211 G HA2 0.447 4.620 3.960 0.354 0.000 0.298 211 G HA3 0.447 4.620 3.960 0.354 0.000 0.298 211 G C -1.371 173.564 174.900 0.058 0.000 1.336 211 G CA -0.348 44.742 45.100 -0.017 0.000 0.953 211 G HN -0.022 nan 8.290 nan 0.000 0.482 212 V N 1.266 121.268 119.914 0.146 0.000 2.378 212 V HA 0.352 4.685 4.120 0.354 0.000 0.288 212 V C 0.449 176.640 176.094 0.161 0.000 1.016 212 V CA -0.647 61.718 62.300 0.109 0.000 0.840 212 V CB 1.391 33.212 31.823 -0.003 0.000 0.994 212 V HN 0.811 nan 8.190 nan 0.000 0.431 213 T N 3.578 118.229 114.554 0.162 0.000 2.871 213 T HA 0.078 4.640 4.350 0.354 0.000 0.296 213 T C 1.012 175.644 174.700 -0.113 0.000 0.998 213 T CA 0.811 62.839 62.100 -0.119 0.000 1.162 213 T CB 1.028 69.856 68.868 -0.067 0.000 0.947 213 T HN 0.834 nan 8.240 nan 0.000 0.536 214 S N 2.421 117.983 115.700 -0.229 0.000 2.979 214 S HA 0.457 5.140 4.470 0.354 0.000 0.243 214 S C -0.184 174.487 174.600 0.117 0.000 1.036 214 S CA -0.382 57.837 58.200 0.031 0.000 0.846 214 S CB 0.225 63.445 63.200 0.033 0.000 0.806 214 S HN 0.679 nan 8.310 nan 0.000 0.568 215 F N 0.179 119.996 119.950 -0.222 0.000 2.686 215 F HA 0.726 5.463 4.527 0.351 0.000 0.311 215 F C -0.103 175.605 175.800 -0.154 0.000 1.128 215 F CA -0.620 57.268 58.000 -0.188 0.000 0.946 215 F CB 1.187 40.067 39.000 -0.201 0.000 1.336 215 F HN 0.041 nan 8.300 nan 0.000 0.457 216 V N -0.063 119.983 119.914 0.220 0.000 5.259 216 V HA 0.568 4.901 4.120 0.354 0.000 0.136 216 V C 1.095 177.509 176.094 0.532 0.000 0.888 216 V CA -0.134 62.350 62.300 0.307 0.000 1.412 216 V CB 0.241 32.161 31.823 0.161 0.000 2.358 216 V HN 0.828 nan 8.190 nan 0.000 0.398 217 R N -0.452 120.138 120.500 0.150 0.000 2.225 217 R HA 0.480 5.032 4.340 0.354 0.000 0.194 217 R C 2.202 178.530 176.300 0.047 0.000 0.957 217 R CA 0.517 56.666 56.100 0.081 0.000 1.042 217 R CB -0.018 30.316 30.300 0.055 0.000 1.004 217 R HN 0.469 nan 8.270 nan 0.000 0.509 218 L N 0.070 121.309 121.223 0.026 0.000 2.141 218 L HA 0.031 4.583 4.340 0.354 0.000 0.209 218 L C 0.981 177.858 176.870 0.012 0.000 1.094 218 L CA 0.890 55.732 54.840 0.003 0.000 0.763 218 L CB -0.012 42.030 42.059 -0.028 0.000 0.908 218 L HN 0.295 nan 8.230 nan 0.000 0.437 219 G N -3.372 105.444 108.800 0.026 0.000 2.338 219 G HA2 0.072 4.245 3.960 0.354 0.000 0.295 219 G HA3 0.072 4.245 3.960 0.354 0.000 0.295 219 G C -0.750 174.179 174.900 0.049 0.000 1.461 219 G CA -0.546 44.573 45.100 0.032 0.000 0.817 219 G HN -0.193 nan 8.290 nan 0.000 0.556 220 C N 0.212 119.542 119.300 0.050 0.000 2.511 220 C HA 0.512 5.184 4.460 0.354 0.000 0.300 220 C C 0.574 175.596 174.990 0.052 0.000 1.393 220 C CA 0.285 59.339 59.018 0.061 0.000 1.637 220 C CB -2.436 25.338 27.740 0.057 0.000 1.637 220 C HN 0.872 nan 8.230 nan 0.000 0.595 221 V N -0.590 119.315 119.914 -0.014 0.000 2.323 221 V HA -0.017 4.315 4.120 0.354 0.000 0.272 221 V C -0.051 175.988 176.094 -0.091 0.000 1.806 221 V CA -0.590 61.675 62.300 -0.059 0.000 0.734 221 V CB -0.420 31.351 31.823 -0.086 0.000 1.276 221 V HN 0.290 nan 8.190 nan 0.000 0.470 222 T N 6.085 120.577 114.554 -0.103 0.000 2.928 222 T HA 0.340 4.903 4.350 0.354 0.000 0.305 222 T C 1.003 175.557 174.700 -0.243 0.000 1.035 222 T CA 0.768 62.789 62.100 -0.132 0.000 1.145 222 T CB 0.174 68.973 68.868 -0.114 0.000 0.963 222 T HN 0.853 nan 8.240 nan 0.000 0.545 223 R N 0.278 120.593 120.500 -0.310 0.000 3.953 223 R HA -0.131 4.421 4.340 0.354 0.000 0.340 223 R C -0.441 175.562 176.300 -0.494 0.000 1.195 223 R CA 0.752 56.477 56.100 -0.625 0.000 0.929 223 R CB -0.873 28.863 30.300 -0.941 0.000 1.402 223 R HN 0.434 nan 8.270 nan 0.000 0.540 224 K N 0.568 120.782 120.400 -0.311 0.000 2.762 224 K HA 0.270 4.803 4.320 0.354 0.000 0.180 224 K C -2.446 174.231 176.600 0.128 0.000 1.067 224 K CA -1.680 54.379 56.287 -0.380 0.000 0.973 224 K CB 1.597 33.786 32.500 -0.518 0.000 1.290 224 K HN 0.026 nan 8.250 nan 0.000 0.604 225 P HA -0.007 nan 4.420 nan 0.000 0.269 225 P C -0.121 177.391 177.300 0.352 0.000 1.215 225 P CA 0.009 63.304 63.100 0.325 0.000 0.780 225 P CB 0.386 32.281 31.700 0.326 0.000 0.898 226 T N 1.104 115.750 114.554 0.154 0.000 2.940 226 T HA 0.168 4.730 4.350 0.354 0.000 0.309 226 T C 0.318 174.828 174.700 -0.317 0.000 1.056 226 T CA 0.052 62.089 62.100 -0.106 0.000 1.137 226 T CB -0.019 68.758 68.868 -0.152 0.000 0.976 226 T HN 0.107 nan 8.240 nan 0.000 0.547 227 V N 4.220 123.664 119.914 -0.783 0.000 2.459 227 V HA 0.575 4.908 4.120 0.354 0.000 0.295 227 V C -0.576 174.961 176.094 -0.929 0.000 1.029 227 V CA -0.795 60.967 62.300 -0.897 0.000 0.874 227 V CB 0.974 31.758 31.823 -1.732 0.000 0.985 227 V HN 0.746 nan 8.190 nan 0.000 0.438 228 F N 0.720 120.484 119.950 -0.310 0.000 2.546 228 F HA 0.499 5.231 4.527 0.342 0.000 0.320 228 F C 0.835 176.561 175.800 -0.125 0.000 1.076 228 F CA -0.809 57.085 58.000 -0.176 0.000 0.928 228 F CB 1.789 40.722 39.000 -0.113 0.000 1.189 228 F HN 0.327 nan 8.300 nan 0.000 0.465 229 T N 1.873 116.469 114.554 0.070 0.000 2.888 229 T HA 0.072 4.635 4.350 0.354 0.000 0.301 229 T C 0.220 174.988 174.700 0.112 0.000 1.001 229 T CA -0.260 61.866 62.100 0.044 0.000 1.147 229 T CB 0.210 69.026 68.868 -0.087 0.000 0.931 229 T HN 0.461 nan 8.240 nan 0.000 0.541 230 R N 3.559 124.154 120.500 0.159 0.000 2.248 230 R HA 0.216 4.769 4.340 0.354 0.000 0.337 230 R C 0.993 177.422 176.300 0.214 0.000 1.085 230 R CA -0.302 55.887 56.100 0.149 0.000 0.934 230 R CB -0.050 30.311 30.300 0.101 0.000 1.034 230 R HN 0.527 nan 8.270 nan 0.000 0.465 231 V N 3.009 123.004 119.914 0.135 0.000 2.392 231 V HA -0.284 4.048 4.120 0.354 0.000 0.249 231 V C 2.166 178.342 176.094 0.136 0.000 1.059 231 V CA 2.322 64.707 62.300 0.141 0.000 1.051 231 V CB -0.413 31.429 31.823 0.033 0.000 0.658 231 V HN 0.931 nan 8.190 nan 0.000 0.455 232 S N 0.738 116.462 115.700 0.041 0.000 2.507 232 S HA -0.001 4.681 4.470 0.354 0.000 0.235 232 S C 1.820 176.419 174.600 -0.002 0.000 0.988 232 S CA 0.995 59.195 58.200 0.001 0.000 0.944 232 S CB -0.292 62.888 63.200 -0.034 0.000 0.762 232 S HN 0.577 nan 8.310 nan 0.000 0.526 233 A N -0.195 122.617 122.820 -0.014 0.000 2.169 233 A HA 0.332 4.864 4.320 0.354 0.000 0.212 233 A C 1.055 178.404 177.584 -0.391 0.000 1.153 233 A CA 0.259 52.161 52.037 -0.225 0.000 0.756 233 A CB -0.441 18.341 19.000 -0.363 0.000 0.813 233 A HN 0.654 nan 8.150 nan 0.000 0.471 234 Y N -1.178 119.169 120.300 0.079 0.000 2.641 234 Y HA 0.252 5.019 4.550 0.362 0.000 0.248 234 Y C 1.504 177.521 175.900 0.195 0.000 1.170 234 Y CA -0.825 57.382 58.100 0.179 0.000 1.201 234 Y CB 0.409 38.985 38.460 0.193 0.000 1.232 234 Y HN 0.123 nan 8.280 nan 0.000 0.537 235 I N 0.093 120.770 120.570 0.179 0.000 2.163 235 I HA -0.310 4.073 4.170 0.354 0.000 0.243 235 I C 2.514 178.685 176.117 0.090 0.000 1.085 235 I CA 2.006 63.371 61.300 0.108 0.000 1.347 235 I CB -1.393 36.631 38.000 0.041 0.000 1.044 235 I HN 0.304 nan 8.210 nan 0.000 0.408 236 S N -0.010 115.747 115.700 0.094 0.000 2.368 236 S HA -0.262 4.421 4.470 0.354 0.000 0.225 236 S C 1.947 176.602 174.600 0.091 0.000 1.030 236 S CA 0.975 59.215 58.200 0.067 0.000 0.999 236 S CB -1.214 62.023 63.200 0.061 0.000 0.844 236 S HN 0.579 nan 8.310 nan 0.000 0.459 237 W N 2.330 123.650 121.300 0.034 0.000 2.333 237 W HA -0.032 4.835 4.660 0.345 0.000 0.316 237 W C 1.871 178.374 176.519 -0.027 0.000 1.215 237 W CA 1.483 58.848 57.345 0.033 0.000 1.278 237 W CB -0.565 29.007 29.460 0.187 0.000 1.154 237 W HN 0.268 nan 8.180 nan 0.000 0.486 238 I N 0.983 121.533 120.570 -0.034 0.000 2.127 238 I HA -0.419 3.963 4.170 0.354 0.000 0.241 238 I C 2.200 178.064 176.117 -0.422 0.000 1.075 238 I CA 1.805 62.910 61.300 -0.324 0.000 1.334 238 I CB -0.863 37.106 38.000 -0.050 0.000 1.040 238 I HN 0.060 nan 8.210 nan 0.000 0.405 239 N N 0.970 119.524 118.700 -0.243 0.000 2.166 239 N HA -0.154 4.799 4.740 0.354 0.000 0.186 239 N C 1.569 176.911 175.510 -0.279 0.000 1.019 239 N CA 1.175 54.084 53.050 -0.234 0.000 0.856 239 N CB -0.605 37.805 38.487 -0.129 0.000 0.993 239 N HN 0.353 nan 8.380 nan 0.000 0.426 240 N N 0.518 119.050 118.700 -0.280 0.000 2.120 240 N HA -0.074 4.879 4.740 0.354 0.000 0.188 240 N C 1.867 177.154 175.510 -0.372 0.000 1.024 240 N CA 0.537 53.426 53.050 -0.268 0.000 0.852 240 N CB -0.526 37.835 38.487 -0.210 0.000 1.003 240 N HN 0.035 nan 8.380 nan 0.000 0.424 241 V N 1.714 121.265 119.914 -0.604 0.000 2.295 241 V HA -0.155 4.177 4.120 0.354 0.000 0.246 241 V C 2.256 177.994 176.094 -0.594 0.000 1.049 241 V CA 1.195 63.109 62.300 -0.644 0.000 1.024 241 V CB -0.390 30.840 31.823 -0.988 0.000 0.648 241 V HN 0.220 nan 8.190 nan 0.000 0.447 242 I N 0.483 120.599 120.570 -0.756 0.000 2.226 242 I HA -0.231 4.152 4.170 0.354 0.000 0.245 242 I C 2.596 178.527 176.117 -0.310 0.000 1.100 242 I CA 1.501 62.333 61.300 -0.780 0.000 1.374 242 I CB -0.553 36.947 38.000 -0.833 0.000 1.057 242 I HN 0.292 nan 8.210 nan 0.000 0.413 243 A N -0.224 122.447 122.820 -0.249 0.000 2.015 243 A HA -0.131 4.401 4.320 0.354 0.000 0.219 243 A C 2.399 179.934 177.584 -0.081 0.000 1.163 243 A CA 1.807 53.767 52.037 -0.130 0.000 0.646 243 A CB -0.431 18.497 19.000 -0.120 0.000 0.806 243 A HN 0.385 nan 8.150 nan 0.000 0.448 244 S N -0.054 115.586 115.700 -0.101 0.000 2.501 244 S HA 0.076 4.758 4.470 0.354 0.000 0.220 244 S C 0.795 175.401 174.600 0.010 0.000 0.997 244 S CA -0.081 58.089 58.200 -0.050 0.000 0.919 244 S CB -0.072 63.086 63.200 -0.070 0.000 0.778 244 S HN 0.608 nan 8.310 nan 0.000 0.523 245 N N 0.000 118.736 118.700 0.060 0.000 1.763 245 N HA 0.000 4.953 4.740 0.354 0.000 0.220 245 N CA 0.000 53.164 53.050 0.190 0.000 0.885 245 N CB 0.000 38.710 38.487 0.371 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667