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 3mu4_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 0.000 176.119 176.094 0.041 0.000 1.182 16 V CA 0.000 62.322 62.300 0.037 0.000 1.235 16 V CB 0.000 31.830 31.823 0.011 0.000 1.184 17 V N 3.269 123.212 119.914 0.048 0.000 2.509 17 V HA 0.699 5.033 4.120 0.357 0.000 0.284 17 V C 1.330 177.454 176.094 0.050 0.000 1.047 17 V CA 0.948 63.276 62.300 0.047 0.000 0.952 17 V CB 1.126 32.976 31.823 0.045 0.000 0.988 17 V HN 1.655 nan 8.190 nan 0.000 0.469 18 G N 3.481 112.310 108.800 0.049 0.000 2.176 18 G HA2 -0.147 4.027 3.960 0.357 0.000 0.252 18 G HA3 -0.147 4.027 3.960 0.357 0.000 0.252 18 G C 0.473 175.415 174.900 0.070 0.000 1.024 18 G CA 0.072 45.206 45.100 0.056 0.000 0.755 18 G HN 1.318 nan 8.290 nan 0.000 0.507 19 G N -1.024 107.814 108.800 0.063 0.000 2.557 19 G HA2 0.840 5.014 3.960 0.357 0.000 0.292 19 G HA3 0.840 5.014 3.960 0.357 0.000 0.292 19 G C 0.292 175.235 174.900 0.072 0.000 1.237 19 G CA 0.598 45.743 45.100 0.075 0.000 0.978 19 G HN 1.359 nan 8.290 nan 0.000 0.498 20 T N -2.626 111.977 114.554 0.082 0.000 2.916 20 T HA 0.542 5.106 4.350 0.357 0.000 0.292 20 T C -0.429 174.304 174.700 0.056 0.000 1.055 20 T CA -0.749 61.393 62.100 0.071 0.000 1.009 20 T CB 2.243 71.162 68.868 0.086 0.000 1.118 20 T HN 0.540 nan 8.240 nan 0.000 0.497 21 E N 0.828 121.060 120.200 0.054 0.000 2.299 21 E HA 0.456 5.020 4.350 0.357 0.000 0.272 21 E C 0.249 176.905 176.600 0.093 0.000 1.043 21 E CA -0.706 55.731 56.400 0.063 0.000 0.895 21 E CB 0.436 30.188 29.700 0.086 0.000 1.011 21 E HN 0.856 nan 8.360 nan 0.000 0.432 22 A N 5.100 127.993 122.820 0.121 0.000 2.445 22 A HA 0.049 4.583 4.320 0.357 0.000 0.242 22 A C 0.156 177.825 177.584 0.140 0.000 1.075 22 A CA -0.411 51.722 52.037 0.160 0.000 0.777 22 A CB 0.451 19.610 19.000 0.265 0.000 1.013 22 A HN 0.704 nan 8.150 nan 0.000 0.493 23 Q N 0.663 120.454 119.800 -0.016 0.000 2.395 23 Q HA 0.016 4.570 4.340 0.357 0.000 0.271 23 Q C 1.285 177.215 176.000 -0.117 0.000 1.026 23 Q CA 0.271 56.015 55.803 -0.098 0.000 0.900 23 Q CB 0.516 29.156 28.738 -0.163 0.000 1.266 23 Q HN 0.863 nan 8.270 nan 0.000 0.430 24 R N 1.093 121.462 120.500 -0.219 0.000 2.280 24 R HA -0.094 4.460 4.340 0.357 0.000 0.207 24 R C 0.397 176.729 176.300 0.053 0.000 1.043 24 R CA 1.467 57.456 56.100 -0.185 0.000 1.006 24 R CB -0.068 30.003 30.300 -0.381 0.000 0.885 24 R HN 0.485 nan 8.270 nan 0.000 0.467 25 N N -0.446 118.212 118.700 -0.069 0.000 2.200 25 N HA 0.096 5.050 4.740 0.357 0.000 0.224 25 N C 0.350 175.686 175.510 -0.290 0.000 1.179 25 N CA -0.239 52.717 53.050 -0.157 0.000 0.877 25 N CB 0.671 38.997 38.487 -0.268 0.000 1.072 25 N HN -0.019 nan 8.380 nan 0.000 0.519 26 S N -0.400 115.045 115.700 -0.424 0.000 2.387 26 S HA 0.024 4.707 4.470 0.357 0.000 0.226 26 S C -0.264 173.713 174.600 -1.038 0.000 1.026 26 S CA 0.726 58.381 58.200 -0.908 0.000 0.972 26 S CB -0.211 62.172 63.200 -1.361 0.000 0.814 26 S HN 0.630 nan 8.310 nan 0.000 0.477 27 W N 1.645 122.830 121.300 -0.192 0.000 1.683 27 W HA 0.372 5.249 4.660 0.362 0.000 0.295 27 W C -2.283 174.214 176.519 -0.036 0.000 0.865 27 W CA -1.532 55.689 57.345 -0.207 0.000 2.079 27 W CB 0.500 29.797 29.460 -0.272 0.000 2.263 27 W HN 0.072 nan 8.180 nan 0.000 0.427 28 P HA -0.126 nan 4.420 nan 0.000 0.237 28 P C 1.395 178.789 177.300 0.158 0.000 1.178 28 P CA 1.288 64.460 63.100 0.120 0.000 0.766 28 P CB 0.301 32.017 31.700 0.027 0.000 0.876 29 S N -1.901 113.919 115.700 0.199 0.000 2.558 29 S HA 0.002 4.686 4.470 0.357 0.000 0.217 29 S C 1.089 175.816 174.600 0.213 0.000 0.975 29 S CA -0.297 58.019 58.200 0.194 0.000 0.912 29 S CB -0.695 62.625 63.200 0.200 0.000 0.776 29 S HN 0.055 nan 8.310 nan 0.000 0.526 30 Q N 1.892 121.845 119.800 0.256 0.000 2.311 30 Q HA 0.456 5.009 4.340 0.357 0.000 0.272 30 Q C -0.394 175.774 176.000 0.280 0.000 1.012 30 Q CA -0.192 55.758 55.803 0.245 0.000 0.891 30 Q CB 0.365 29.225 28.738 0.204 0.000 1.201 30 Q HN 0.612 nan 8.270 nan 0.000 0.391 31 I N -0.177 120.564 120.570 0.285 0.000 2.846 31 I HA 0.655 5.039 4.170 0.357 0.000 0.307 31 I C -0.794 175.545 176.117 0.369 0.000 1.053 31 I CA -0.784 60.675 61.300 0.265 0.000 1.050 31 I CB 2.355 40.437 38.000 0.136 0.000 1.239 31 I HN 0.460 nan 8.210 nan 0.000 0.439 32 S N 3.818 119.625 115.700 0.179 0.000 2.429 32 S HA 0.664 5.348 4.470 0.357 0.000 0.302 32 S C -0.823 173.782 174.600 0.008 0.000 1.115 32 S CA -0.547 57.703 58.200 0.082 0.000 1.095 32 S CB 0.421 63.439 63.200 -0.303 0.000 0.987 32 S HN 0.723 nan 8.310 nan 0.000 0.474 33 L N 5.923 127.133 121.223 -0.020 0.000 2.264 33 L HA 0.543 5.097 4.340 0.357 0.000 0.289 33 L C -0.448 176.368 176.870 -0.091 0.000 1.044 33 L CA 0.490 55.301 54.840 -0.049 0.000 0.807 33 L CB 1.002 43.040 42.059 -0.035 0.000 1.192 33 L HN 0.753 nan 8.230 nan 0.000 0.425 34 Q N 4.036 123.841 119.800 0.007 0.000 2.413 34 Q HA 0.422 4.976 4.340 0.357 0.000 0.276 34 Q C -1.309 174.875 176.000 0.306 0.000 1.099 34 Q CA -0.671 55.180 55.803 0.081 0.000 0.814 34 Q CB 2.408 31.191 28.738 0.074 0.000 1.379 34 Q HN 0.710 nan 8.270 nan 0.000 0.436 35 Y N -1.754 118.702 120.300 0.261 0.000 3.304 35 Y HA 0.397 5.152 4.550 0.342 0.000 0.302 35 Y C 1.529 177.488 175.900 0.099 0.000 1.660 35 Y CA -0.430 57.812 58.100 0.237 0.000 0.779 35 Y CB -0.455 38.053 38.460 0.080 0.000 1.242 35 Y HN 0.534 nan 8.280 nan 0.000 0.741 36 S N 0.388 115.999 115.700 -0.147 0.000 2.626 36 S HA -0.042 4.642 4.470 0.357 0.000 0.262 36 S C 0.394 174.889 174.600 -0.174 0.000 0.974 36 S CA 0.941 59.053 58.200 -0.146 0.000 0.971 36 S CB -1.144 62.005 63.200 -0.084 0.000 0.752 36 S HN 0.626 nan 8.310 nan 0.000 0.541 37 S N -1.623 113.930 115.700 -0.246 0.000 2.851 37 S HA 0.783 5.466 4.470 0.357 0.000 0.317 37 S C -2.007 172.328 174.600 -0.441 0.000 1.144 37 S CA -0.882 57.194 58.200 -0.208 0.000 0.862 37 S CB 0.652 63.797 63.200 -0.091 0.000 1.259 37 S HN 0.489 nan 8.310 nan 0.000 0.564 38 W N 0.632 121.850 121.300 -0.137 0.000 2.819 38 W HA 0.750 5.623 4.660 0.355 0.000 0.337 38 W C -0.556 175.812 176.519 -0.252 0.000 1.077 38 W CA -0.540 56.693 57.345 -0.186 0.000 1.226 38 W CB 1.851 31.233 29.460 -0.130 0.000 1.419 38 W HN 0.741 nan 8.180 nan 0.000 0.502 39 A N 1.771 124.456 122.820 -0.225 0.000 2.330 39 A HA 0.463 4.997 4.320 0.357 0.000 0.313 39 A C -1.329 176.117 177.584 -0.231 0.000 1.124 39 A CA -0.800 51.045 52.037 -0.320 0.000 0.774 39 A CB 0.435 19.058 19.000 -0.629 0.000 1.198 39 A HN 0.762 nan 8.150 nan 0.000 0.465 40 H N 1.367 120.357 119.070 -0.133 0.000 2.964 40 H HA 0.309 5.001 4.556 0.226 0.000 0.328 40 H C 0.933 176.288 175.328 0.044 0.000 1.030 40 H CA 1.849 57.856 56.048 -0.068 0.000 1.445 40 H CB 1.045 30.735 29.762 -0.119 0.000 1.449 40 H HN 0.570 nan 8.280 nan 0.000 0.581 41 T N 2.965 117.240 114.554 -0.465 0.000 2.964 41 T HA 0.250 4.814 4.350 0.357 0.000 0.250 41 T C -0.449 174.101 174.700 -0.250 0.000 0.982 41 T CA 0.516 62.534 62.100 -0.136 0.000 0.959 41 T CB 0.183 69.175 68.868 0.206 0.000 1.141 41 T HN 0.624 nan 8.240 nan 0.000 0.494 42 c N -0.011 118.297 118.600 -0.487 0.000 3.321 42 c HA 0.764 5.548 4.570 0.357 0.000 0.329 42 c C 0.766 174.845 174.090 -0.017 0.000 1.394 42 c CA -1.060 55.182 56.329 -0.146 0.000 1.291 42 c CB 1.178 43.630 42.510 -0.097 0.000 1.606 42 c HN 0.546 nan 8.230 nan 0.000 0.463 43 G N -0.159 108.739 108.800 0.163 0.000 2.537 43 G HA2 0.755 4.928 3.960 0.357 0.000 0.297 43 G HA3 0.755 4.928 3.960 0.357 0.000 0.297 43 G C -0.190 174.779 174.900 0.115 0.000 1.310 43 G CA 0.292 45.533 45.100 0.236 0.000 1.027 43 G HN 1.437 nan 8.290 nan 0.000 0.505 44 G N -2.345 106.535 108.800 0.134 0.000 2.559 44 G HA2 0.530 4.704 3.960 0.357 0.000 0.291 44 G HA3 0.530 4.704 3.960 0.357 0.000 0.291 44 G C -1.371 173.590 174.900 0.102 0.000 1.424 44 G CA -0.400 44.752 45.100 0.087 0.000 0.786 44 G HN 0.674 nan 8.290 nan 0.000 0.485 45 T N 0.816 115.421 114.554 0.085 0.000 2.812 45 T HA 0.440 5.004 4.350 0.357 0.000 0.282 45 T C -0.436 174.328 174.700 0.106 0.000 0.990 45 T CA -0.347 61.810 62.100 0.096 0.000 0.960 45 T CB 1.590 70.497 68.868 0.065 0.000 0.948 45 T HN 0.539 nan 8.240 nan 0.000 0.438 46 L N 5.576 126.869 121.223 0.116 0.000 2.477 46 L HA 0.351 4.905 4.340 0.357 0.000 0.272 46 L C 0.878 177.815 176.870 0.111 0.000 1.157 46 L CA 0.390 55.297 54.840 0.112 0.000 0.889 46 L CB -0.126 41.994 42.059 0.103 0.000 1.158 46 L HN 0.783 nan 8.230 nan 0.000 0.473 47 I N 0.800 121.443 120.570 0.122 0.000 4.312 47 I HA 0.401 4.785 4.170 0.357 0.000 0.324 47 I C 0.461 176.639 176.117 0.102 0.000 1.298 47 I CA -0.213 61.146 61.300 0.097 0.000 1.231 47 I CB 0.044 38.084 38.000 0.067 0.000 1.152 47 I HN 0.387 nan 8.210 nan 0.000 0.421 48 R N 1.068 121.664 120.500 0.160 0.000 2.855 48 R HA 0.402 4.956 4.340 0.357 0.000 0.266 48 R C 0.150 176.535 176.300 0.142 0.000 1.034 48 R CA -0.634 55.566 56.100 0.165 0.000 0.944 48 R CB 0.882 31.347 30.300 0.275 0.000 1.219 48 R HN 0.059 nan 8.270 nan 0.000 0.474 49 Q N 0.842 120.704 119.800 0.104 0.000 2.291 49 Q HA -0.140 4.414 4.340 0.357 0.000 0.206 49 Q C 0.623 176.643 176.000 0.032 0.000 0.976 49 Q CA 1.664 57.503 55.803 0.060 0.000 0.875 49 Q CB 0.094 28.856 28.738 0.040 0.000 0.927 49 Q HN 0.435 nan 8.270 nan 0.000 0.450 50 N N -1.755 116.966 118.700 0.035 0.000 2.291 50 N HA 0.037 4.991 4.740 0.357 0.000 0.244 50 N C -1.392 173.969 175.510 -0.248 0.000 1.216 50 N CA -0.147 52.832 53.050 -0.118 0.000 0.879 50 N CB 0.046 38.415 38.487 -0.196 0.000 1.167 50 N HN 0.058 nan 8.380 nan 0.000 0.515 51 W N 0.140 121.434 121.300 -0.009 0.000 2.998 51 W HA 0.608 5.476 4.660 0.346 0.000 0.335 51 W C -0.948 175.570 176.519 -0.000 0.000 1.110 51 W CA -0.762 56.576 57.345 -0.012 0.000 1.230 51 W CB 1.955 31.399 29.460 -0.026 0.000 1.405 51 W HN -0.318 nan 8.180 nan 0.000 0.493 52 V N 4.465 124.538 119.914 0.264 0.000 2.555 52 V HA 0.440 4.774 4.120 0.357 0.000 0.302 52 V C -0.151 176.050 176.094 0.177 0.000 1.038 52 V CA -1.143 61.260 62.300 0.172 0.000 0.887 52 V CB 1.795 33.678 31.823 0.100 0.000 0.991 52 V HN 0.611 nan 8.190 nan 0.000 0.434 53 M N 4.202 123.878 119.600 0.128 0.000 2.157 53 M HA 0.581 5.275 4.480 0.357 0.000 0.354 53 M C -0.303 176.031 176.300 0.057 0.000 1.170 53 M CA 0.479 55.839 55.300 0.101 0.000 1.060 53 M CB 1.281 33.930 32.600 0.082 0.000 1.615 53 M HN 0.843 nan 8.290 nan 0.000 0.460 54 T N 2.777 117.346 114.554 0.025 0.000 2.654 54 T HA 0.804 5.367 4.350 0.357 0.000 0.289 54 T C -1.481 173.146 174.700 -0.122 0.000 1.062 54 T CA -0.489 61.587 62.100 -0.039 0.000 1.041 54 T CB 1.436 70.281 68.868 -0.038 0.000 1.417 54 T HN 0.800 nan 8.240 nan 0.000 0.510 55 A N 0.631 123.319 122.820 -0.220 0.000 2.331 55 A HA 0.706 5.240 4.320 0.357 0.000 0.283 55 A C 1.536 178.843 177.584 -0.461 0.000 1.142 55 A CA 0.250 52.070 52.037 -0.363 0.000 0.812 55 A CB 0.209 18.921 19.000 -0.480 0.000 1.074 55 A HN 1.190 nan 8.150 nan 0.000 0.497 56 A N 1.389 123.838 122.820 -0.618 0.000 1.917 56 A HA -0.228 4.306 4.320 0.357 0.000 0.219 56 A C 1.857 179.025 177.584 -0.693 0.000 1.182 56 A CA 2.047 53.608 52.037 -0.793 0.000 0.633 56 A CB -1.156 16.969 19.000 -1.458 0.000 0.819 56 A HN 1.131 nan 8.150 nan 0.000 0.448 57 H N -1.802 116.838 119.070 -0.716 0.000 2.491 57 H HA -0.091 4.689 4.556 0.373 0.000 0.290 57 H C 1.861 177.150 175.328 -0.064 0.000 1.050 57 H CA 1.388 57.327 56.048 -0.182 0.000 1.309 57 H CB -0.723 29.059 29.762 0.035 0.000 1.392 57 H HN 0.432 nan 8.280 nan 0.000 0.554 58 c N 1.569 119.894 118.600 -0.459 0.000 2.432 58 c HA -0.019 4.765 4.570 0.357 0.000 0.282 58 c C 2.366 176.401 174.090 -0.092 0.000 1.388 58 c CA 0.875 57.052 56.329 -0.252 0.000 1.777 58 c CB -0.691 41.646 42.510 -0.288 0.000 1.882 58 c HN 0.692 nan 8.230 nan 0.000 0.520 59 V N -3.220 116.646 119.914 -0.082 0.000 3.085 59 V HA 0.277 4.611 4.120 0.357 0.000 0.345 59 V C 0.875 176.989 176.094 0.034 0.000 1.397 59 V CA 0.351 62.641 62.300 -0.018 0.000 1.165 59 V CB -0.539 31.274 31.823 -0.015 0.000 1.153 59 V HN 0.173 nan 8.190 nan 0.000 0.495 60 D N 1.753 122.200 120.400 0.080 0.000 2.117 60 D HA -0.052 4.801 4.640 0.357 0.000 0.197 60 D C 1.253 177.601 176.300 0.079 0.000 0.987 60 D CA 1.080 55.166 54.000 0.144 0.000 0.829 60 D CB 0.095 41.029 40.800 0.225 0.000 0.961 60 D HN 0.522 nan 8.370 nan 0.000 0.460 61 R N 1.324 121.844 120.500 0.032 0.000 2.594 61 R HA 0.093 4.647 4.340 0.357 0.000 0.272 61 R C 0.474 176.768 176.300 -0.009 0.000 1.074 61 R CA -0.158 55.935 56.100 -0.010 0.000 1.105 61 R CB 0.626 30.879 30.300 -0.078 0.000 1.008 61 R HN -0.020 nan 8.270 nan 0.000 0.472 62 E N 3.330 123.523 120.200 -0.010 0.000 2.773 62 E HA 0.032 4.596 4.350 0.357 0.000 0.302 62 E C -0.076 176.520 176.600 -0.006 0.000 1.574 62 E CA 0.226 56.627 56.400 0.001 0.000 1.775 62 E CB -0.351 29.352 29.700 0.004 0.000 1.413 62 E HN 0.333 nan 8.360 nan 0.000 0.471 63 L N -0.289 120.929 121.223 -0.008 0.000 2.365 63 L HA 0.360 4.914 4.340 0.357 0.000 0.267 63 L C 0.961 177.868 176.870 0.062 0.000 1.033 63 L CA -0.744 54.099 54.840 0.005 0.000 0.802 63 L CB 1.048 43.085 42.059 -0.037 0.000 1.267 63 L HN -0.108 nan 8.230 nan 0.000 0.457 64 T N 0.438 115.047 114.554 0.091 0.000 2.847 64 T HA 0.634 5.198 4.350 0.357 0.000 0.279 64 T C -0.339 174.529 174.700 0.279 0.000 0.984 64 T CA -0.513 61.673 62.100 0.143 0.000 0.988 64 T CB 1.137 70.061 68.868 0.093 0.000 1.040 64 T HN 0.729 nan 8.240 nan 0.000 0.528 65 R N -1.527 119.032 120.500 0.099 0.000 2.765 65 R HA 0.617 5.171 4.340 0.357 0.000 0.277 65 R C -2.411 173.822 176.300 -0.112 0.000 1.028 65 R CA -0.912 55.102 56.100 -0.143 0.000 0.860 65 R CB 0.522 30.479 30.300 -0.572 0.000 1.270 65 R HN 0.380 nan 8.270 nan 0.000 0.484 66 V N 1.552 121.395 119.914 -0.118 0.000 2.581 66 V HA 0.553 4.887 4.120 0.357 0.000 0.303 66 V C -0.589 175.425 176.094 -0.133 0.000 1.041 66 V CA -0.727 61.519 62.300 -0.089 0.000 0.907 66 V CB 1.977 33.771 31.823 -0.048 0.000 0.994 66 V HN 0.539 nan 8.190 nan 0.000 0.442 67 V N 5.226 125.057 119.914 -0.138 0.000 2.409 67 V HA 0.522 4.856 4.120 0.357 0.000 0.291 67 V C -0.084 175.926 176.094 -0.140 0.000 1.020 67 V CA -0.651 61.507 62.300 -0.237 0.000 0.848 67 V CB 1.614 33.255 31.823 -0.303 0.000 0.990 67 V HN 0.730 nan 8.190 nan 0.000 0.430 68 V N 1.682 121.507 119.914 -0.148 0.000 2.834 68 V HA 0.980 5.314 4.120 0.357 0.000 0.313 68 V C 1.047 177.105 176.094 -0.061 0.000 1.060 68 V CA 0.173 62.449 62.300 -0.040 0.000 0.989 68 V CB 1.081 32.897 31.823 -0.013 0.000 1.041 68 V HN 1.592 nan 8.190 nan 0.000 0.459 69 G N 1.270 110.103 108.800 0.054 0.000 2.179 69 G HA2 -0.255 3.919 3.960 0.357 0.000 0.257 69 G HA3 -0.255 3.919 3.960 0.357 0.000 0.257 69 G C -0.038 174.878 174.900 0.027 0.000 1.010 69 G CA 0.671 45.808 45.100 0.061 0.000 0.736 69 G HN 1.405 nan 8.290 nan 0.000 0.513 70 E N -0.985 119.278 120.200 0.105 0.000 2.249 70 E HA 0.663 5.227 4.350 0.357 0.000 0.280 70 E C 0.765 177.621 176.600 0.427 0.000 1.016 70 E CA -0.629 55.850 56.400 0.132 0.000 0.830 70 E CB 0.835 30.516 29.700 -0.032 0.000 1.081 70 E HN 0.407 nan 8.360 nan 0.000 0.395 71 H N 2.649 121.878 119.070 0.265 0.000 2.176 71 H HA 0.340 5.113 4.556 0.361 0.000 0.228 71 H C -0.530 175.052 175.328 0.424 0.000 0.879 71 H CA 0.004 56.261 56.048 0.348 0.000 1.027 71 H CB 0.548 30.403 29.762 0.154 0.000 1.356 71 H HN 0.387 nan 8.280 nan 0.000 0.425 72 N N 1.268 120.076 118.700 0.180 0.000 2.446 72 N HA 0.108 5.062 4.740 0.357 0.000 0.265 72 N C 0.533 176.039 175.510 -0.007 0.000 0.975 72 N CA -0.101 53.004 53.050 0.091 0.000 0.928 72 N CB 1.202 39.756 38.487 0.112 0.000 1.160 72 N HN 0.385 nan 8.380 nan 0.000 0.495 73 L N 2.463 123.611 121.223 -0.125 0.000 2.265 73 L HA -0.127 4.427 4.340 0.357 0.000 0.215 73 L C 1.688 178.503 176.870 -0.092 0.000 1.117 73 L CA 0.939 55.635 54.840 -0.240 0.000 0.782 73 L CB -0.121 41.724 42.059 -0.356 0.000 0.914 73 L HN 0.636 nan 8.230 nan 0.000 0.441 74 N N -1.883 116.797 118.700 -0.035 0.000 2.197 74 N HA 0.024 4.978 4.740 0.357 0.000 0.201 74 N C 0.275 175.791 175.510 0.010 0.000 1.148 74 N CA -0.137 52.908 53.050 -0.009 0.000 0.883 74 N CB 0.726 39.212 38.487 -0.001 0.000 1.012 74 N HN 0.376 nan 8.380 nan 0.000 0.507 75 Q N 0.783 120.595 119.800 0.021 0.000 2.413 75 Q HA 0.252 4.806 4.340 0.357 0.000 0.276 75 Q C -1.381 174.642 176.000 0.038 0.000 1.099 75 Q CA -0.933 54.889 55.803 0.031 0.000 0.814 75 Q CB 2.019 30.781 28.738 0.041 0.000 1.379 75 Q HN 0.007 nan 8.270 nan 0.000 0.436 76 N N 0.891 119.611 118.700 0.034 0.000 2.431 76 N HA 0.005 4.959 4.740 0.357 0.000 0.265 76 N C -0.242 175.280 175.510 0.020 0.000 1.184 76 N CA 0.583 53.654 53.050 0.035 0.000 0.943 76 N CB 0.441 38.944 38.487 0.027 0.000 1.080 76 N HN 0.537 nan 8.380 nan 0.000 0.477 77 N N 2.374 121.080 118.700 0.009 0.000 2.424 77 N HA 0.117 5.071 4.740 0.357 0.000 0.178 77 N C 0.893 176.350 175.510 -0.089 0.000 1.060 77 N CA 0.534 53.566 53.050 -0.030 0.000 0.901 77 N CB 0.228 38.699 38.487 -0.027 0.000 0.979 77 N HN 0.735 nan 8.380 nan 0.000 0.451 78 G N 0.252 109.014 108.800 -0.065 0.000 2.148 78 G HA2 -0.308 3.866 3.960 0.357 0.000 0.254 78 G HA3 -0.308 3.866 3.960 0.357 0.000 0.254 78 G C 0.831 175.653 174.900 -0.129 0.000 0.981 78 G CA 1.141 46.195 45.100 -0.076 0.000 0.670 78 G HN 0.488 nan 8.290 nan 0.000 0.528 79 T N -2.873 111.571 114.554 -0.183 0.000 3.041 79 T HA 0.450 5.014 4.350 0.357 0.000 0.276 79 T C 0.406 175.008 174.700 -0.165 0.000 0.948 79 T CA 0.580 62.533 62.100 -0.245 0.000 0.885 79 T CB 0.836 69.353 68.868 -0.585 0.000 1.175 79 T HN 0.321 nan 8.240 nan 0.000 0.529 80 E N 2.070 122.163 120.200 -0.178 0.000 2.383 80 E HA 0.474 5.037 4.350 0.357 0.000 0.264 80 E C -0.368 176.025 176.600 -0.346 0.000 1.050 80 E CA 0.024 56.224 56.400 -0.332 0.000 0.896 80 E CB 0.559 29.928 29.700 -0.552 0.000 0.982 80 E HN 0.478 nan 8.360 nan 0.000 0.424 81 Q N 1.559 121.115 119.800 -0.407 0.000 2.340 81 Q HA 0.412 4.965 4.340 0.357 0.000 0.268 81 Q C -1.304 174.423 176.000 -0.454 0.000 1.031 81 Q CA -0.680 54.943 55.803 -0.300 0.000 0.804 81 Q CB 1.564 30.226 28.738 -0.126 0.000 1.286 81 Q HN 0.496 nan 8.270 nan 0.000 0.448 82 Y N 0.656 120.886 120.300 -0.116 0.000 2.335 82 Y HA 0.604 5.367 4.550 0.355 0.000 0.338 82 Y C -0.346 175.452 175.900 -0.169 0.000 0.977 82 Y CA -0.951 57.037 58.100 -0.187 0.000 1.114 82 Y CB 1.786 40.099 38.460 -0.244 0.000 1.182 82 Y HN 0.356 nan 8.280 nan 0.000 0.463 83 V N 3.054 122.930 119.914 -0.064 0.000 2.733 83 V HA 0.783 5.117 4.120 0.357 0.000 0.306 83 V C -0.053 175.986 176.094 -0.092 0.000 1.084 83 V CA -0.563 61.695 62.300 -0.069 0.000 0.905 83 V CB 1.617 33.401 31.823 -0.066 0.000 1.010 83 V HN 0.901 nan 8.190 nan 0.000 0.424 84 G N 4.485 113.243 108.800 -0.069 0.000 2.544 84 G HA2 0.436 4.610 3.960 0.357 0.000 0.242 84 G HA3 0.436 4.610 3.960 0.357 0.000 0.242 84 G C -0.370 174.502 174.900 -0.047 0.000 1.247 84 G CA -0.265 44.809 45.100 -0.044 0.000 0.840 84 G HN 0.960 nan 8.290 nan 0.000 0.578 85 V N 1.829 121.730 119.914 -0.021 0.000 2.408 85 V HA 0.111 4.445 4.120 0.357 0.000 0.267 85 V C 1.202 177.273 176.094 -0.038 0.000 1.047 85 V CA 0.046 62.324 62.300 -0.036 0.000 0.937 85 V CB 1.127 32.949 31.823 -0.002 0.000 0.999 85 V HN 1.009 nan 8.190 nan 0.000 0.472 86 Q N 4.322 124.070 119.800 -0.087 0.000 2.297 86 Q HA 0.162 4.716 4.340 0.357 0.000 0.203 86 Q C 0.755 176.710 176.000 -0.075 0.000 0.931 86 Q CA 0.785 56.538 55.803 -0.083 0.000 0.885 86 Q CB 0.521 29.185 28.738 -0.123 0.000 0.991 86 Q HN 0.679 nan 8.270 nan 0.000 0.498 87 K N 0.303 120.642 120.400 -0.102 0.000 2.525 87 K HA 0.426 4.960 4.320 0.357 0.000 0.254 87 K C -1.763 174.829 176.600 -0.014 0.000 0.934 87 K CA -0.485 55.769 56.287 -0.055 0.000 0.802 87 K CB 1.575 34.032 32.500 -0.073 0.000 1.295 87 K HN 0.054 nan 8.250 nan 0.000 0.433 88 I N 3.933 124.530 120.570 0.045 0.000 2.389 88 I HA 0.308 4.691 4.170 0.357 0.000 0.288 88 I C -0.828 175.366 176.117 0.127 0.000 0.999 88 I CA -1.161 60.191 61.300 0.086 0.000 1.129 88 I CB 1.997 40.037 38.000 0.067 0.000 1.288 88 I HN 0.210 nan 8.210 nan 0.000 0.444 89 V N 7.354 127.380 119.914 0.186 0.000 2.304 89 V HA 0.299 4.633 4.120 0.357 0.000 0.278 89 V C 0.164 176.428 176.094 0.283 0.000 1.018 89 V CA -0.647 61.778 62.300 0.207 0.000 0.814 89 V CB 1.524 33.454 31.823 0.179 0.000 1.021 89 V HN 0.401 nan 8.190 nan 0.000 0.440 90 V N 3.743 123.795 119.914 0.229 0.000 2.686 90 V HA 0.258 4.592 4.120 0.357 0.000 0.295 90 V C 0.670 176.908 176.094 0.239 0.000 1.057 90 V CA -0.667 61.751 62.300 0.197 0.000 1.012 90 V CB 1.249 33.157 31.823 0.142 0.000 1.006 90 V HN 0.812 nan 8.190 nan 0.000 0.477 91 H N 7.200 126.239 119.070 -0.052 0.000 3.034 91 H HA 0.032 4.800 4.556 0.354 0.000 0.324 91 H C -1.598 173.684 175.328 -0.078 0.000 1.015 91 H CA -1.124 54.723 56.048 -0.335 0.000 1.429 91 H CB 1.616 30.955 29.762 -0.705 0.000 1.429 91 H HN 0.376 nan 8.280 nan 0.000 0.585 92 P HA -0.121 nan 4.420 nan 0.000 0.230 92 P C 0.220 177.648 177.300 0.213 0.000 1.158 92 P CA 1.039 64.113 63.100 -0.044 0.000 0.769 92 P CB 0.083 31.700 31.700 -0.139 0.000 0.807 93 Y N -2.607 117.785 120.300 0.152 0.000 2.457 93 Y HA 0.171 4.935 4.550 0.358 0.000 0.263 93 Y C 1.283 177.130 175.900 -0.088 0.000 1.164 93 Y CA -1.976 55.993 58.100 -0.218 0.000 1.274 93 Y CB -1.221 36.679 38.460 -0.932 0.000 1.097 93 Y HN 0.061 nan 8.280 nan 0.000 0.523 94 W N 3.228 124.611 121.300 0.140 0.000 2.223 94 W HA 0.139 5.025 4.660 0.376 0.000 0.334 94 W C -0.594 175.996 176.519 0.119 0.000 1.334 94 W CA 0.285 57.727 57.345 0.162 0.000 1.246 94 W CB 0.679 30.209 29.460 0.116 0.000 1.184 94 W HN 0.057 nan 8.180 nan 0.000 0.563 95 N N 3.902 122.064 118.700 -0.896 0.000 2.504 95 N HA 0.045 4.999 4.740 0.357 0.000 0.280 95 N C 0.520 175.206 175.510 -1.373 0.000 1.052 95 N CA -0.190 52.340 53.050 -0.868 0.000 0.887 95 N CB 1.606 39.855 38.487 -0.396 0.000 1.323 95 N HN 0.470 nan 8.380 nan 0.000 0.509 96 T N 1.384 115.299 114.554 -1.066 0.000 2.869 96 T HA -0.117 4.447 4.350 0.357 0.000 0.270 96 T C 0.458 174.944 174.700 -0.357 0.000 1.082 96 T CA 1.464 63.234 62.100 -0.549 0.000 1.123 96 T CB -0.059 68.761 68.868 -0.080 0.000 0.856 96 T HN 0.448 nan 8.240 nan 0.000 0.499 97 D N 0.775 120.977 120.400 -0.329 0.000 2.363 97 D HA 0.144 4.998 4.640 0.357 0.000 0.226 97 D C 0.598 176.765 176.300 -0.221 0.000 1.020 97 D CA 0.493 54.366 54.000 -0.211 0.000 0.892 97 D CB 0.108 40.812 40.800 -0.160 0.000 0.900 97 D HN 0.471 nan 8.370 nan 0.000 0.531 98 D N -2.750 117.457 120.400 -0.322 0.000 2.946 98 D HA 0.529 5.383 4.640 0.357 0.000 0.337 98 D C -0.138 175.999 176.300 -0.270 0.000 1.332 98 D CA 0.316 54.162 54.000 -0.255 0.000 0.935 98 D CB 0.666 41.344 40.800 -0.203 0.000 1.440 98 D HN -0.169 nan 8.370 nan 0.000 0.540 99 A N -1.247 121.536 122.820 -0.061 0.000 3.624 99 A HA 0.311 4.845 4.320 0.357 0.000 0.225 99 A C 1.552 179.045 177.584 -0.152 0.000 0.899 99 A CA 1.416 53.433 52.037 -0.032 0.000 1.848 99 A CB -2.265 16.768 19.000 0.054 0.000 0.804 99 A HN 2.065 nan 8.150 nan 0.000 0.720 100 G N -2.410 106.344 108.800 -0.077 0.000 2.512 100 G HA2 0.245 4.419 3.960 0.357 0.000 0.210 100 G HA3 0.245 4.419 3.960 0.357 0.000 0.210 100 G C 0.355 175.223 174.900 -0.052 0.000 1.295 100 G CA 0.637 45.625 45.100 -0.187 0.000 0.934 100 G HN 1.948 nan 8.290 nan 0.000 0.554 101 Y N -1.592 118.766 120.300 0.096 0.000 4.177 101 Y HA -0.150 4.613 4.550 0.354 0.000 0.227 101 Y C 0.732 176.583 175.900 -0.082 0.000 1.154 101 Y CA 0.818 58.846 58.100 -0.119 0.000 1.887 101 Y CB -1.973 36.449 38.460 -0.063 0.000 1.594 101 Y HN 0.729 nan 8.280 nan 0.000 0.668 102 D N 1.634 121.997 120.400 -0.061 0.000 2.558 102 D HA 0.513 5.367 4.640 0.357 0.000 0.221 102 D C -0.103 175.938 176.300 -0.432 0.000 1.143 102 D CA 0.300 54.088 54.000 -0.353 0.000 1.010 102 D CB -0.275 40.442 40.800 -0.139 0.000 1.068 102 D HN 0.481 nan 8.370 nan 0.000 0.511 103 I N 0.871 121.147 120.570 -0.490 0.000 2.787 103 I HA 0.628 5.012 4.170 0.357 0.000 0.294 103 I C -1.919 174.045 176.117 -0.255 0.000 1.365 103 I CA -0.539 60.523 61.300 -0.397 0.000 1.029 103 I CB 1.716 39.368 38.000 -0.580 0.000 1.313 103 I HN 0.243 nan 8.210 nan 0.000 0.431 104 A N 7.112 129.909 122.820 -0.038 0.000 2.594 104 A HA 0.809 5.343 4.320 0.357 0.000 0.295 104 A C -2.118 175.610 177.584 0.240 0.000 1.071 104 A CA -0.556 51.572 52.037 0.151 0.000 0.685 104 A CB 1.809 20.813 19.000 0.006 0.000 1.285 104 A HN 0.599 nan 8.150 nan 0.000 0.405 105 L N 1.453 122.859 121.223 0.305 0.000 2.329 105 L HA 0.591 5.145 4.340 0.357 0.000 0.279 105 L C -1.049 176.026 176.870 0.342 0.000 1.014 105 L CA -0.586 54.427 54.840 0.289 0.000 0.814 105 L CB 1.656 43.804 42.059 0.148 0.000 1.257 105 L HN 0.607 nan 8.230 nan 0.000 0.424 106 L N 3.485 124.895 121.223 0.312 0.000 2.325 106 L HA 0.545 5.099 4.340 0.357 0.000 0.281 106 L C -0.119 176.708 176.870 -0.072 0.000 1.004 106 L CA -0.515 54.397 54.840 0.120 0.000 0.823 106 L CB 1.794 43.885 42.059 0.054 0.000 1.236 106 L HN 0.570 nan 8.230 nan 0.000 0.415 107 R N 3.656 123.866 120.500 -0.483 0.000 2.265 107 R HA 0.546 5.100 4.340 0.357 0.000 0.314 107 R C -0.769 175.237 176.300 -0.490 0.000 1.053 107 R CA -0.494 54.986 56.100 -1.032 0.000 0.931 107 R CB 0.739 30.223 30.300 -1.359 0.000 1.024 107 R HN 0.601 nan 8.270 nan 0.000 0.457 108 L N 3.584 124.557 121.223 -0.416 0.000 2.399 108 L HA 0.287 4.841 4.340 0.357 0.000 0.266 108 L C 1.430 178.178 176.870 -0.203 0.000 1.114 108 L CA -0.374 54.330 54.840 -0.227 0.000 0.804 108 L CB 1.341 43.305 42.059 -0.159 0.000 1.146 108 L HN 0.822 nan 8.230 nan 0.000 0.451 109 A N 1.644 124.386 122.820 -0.130 0.000 2.015 109 A HA -0.035 4.498 4.320 0.357 0.000 0.219 109 A C 0.749 178.282 177.584 -0.085 0.000 1.163 109 A CA 1.113 53.091 52.037 -0.099 0.000 0.646 109 A CB -0.082 18.881 19.000 -0.061 0.000 0.806 109 A HN 0.771 nan 8.150 nan 0.000 0.448 110 Q N -1.243 118.509 119.800 -0.080 0.000 2.433 110 Q HA 0.573 5.127 4.340 0.357 0.000 0.279 110 Q C -0.885 175.076 176.000 -0.065 0.000 1.105 110 Q CA -0.323 55.444 55.803 -0.061 0.000 0.815 110 Q CB 2.015 30.729 28.738 -0.040 0.000 1.403 110 Q HN 0.151 nan 8.270 nan 0.000 0.435 111 S N 0.713 116.385 115.700 -0.046 0.000 2.465 111 S HA 0.383 5.067 4.470 0.357 0.000 0.279 111 S C -0.057 174.532 174.600 -0.018 0.000 1.201 111 S CA -0.743 57.438 58.200 -0.031 0.000 1.053 111 S CB 0.241 63.432 63.200 -0.016 0.000 0.953 111 S HN 0.457 nan 8.310 nan 0.000 0.488 112 V N 2.593 122.499 119.914 -0.013 0.000 3.051 112 V HA 0.464 4.798 4.120 0.357 0.000 0.306 112 V C 0.368 176.465 176.094 0.004 0.000 1.083 112 V CA -0.468 61.827 62.300 -0.008 0.000 1.104 112 V CB 0.462 32.280 31.823 -0.009 0.000 1.027 112 V HN 0.680 nan 8.190 nan 0.000 0.483 113 T N 5.348 119.905 114.554 0.006 0.000 2.806 113 T HA 0.551 5.114 4.350 0.357 0.000 0.290 113 T C -0.036 174.677 174.700 0.022 0.000 0.966 113 T CA -0.283 61.825 62.100 0.013 0.000 1.060 113 T CB 0.700 69.576 68.868 0.013 0.000 0.927 113 T HN 0.602 nan 8.240 nan 0.000 0.485 114 L N 4.412 125.648 121.223 0.022 0.000 2.350 114 L HA 0.554 5.108 4.340 0.357 0.000 0.275 114 L C 0.446 177.327 176.870 0.018 0.000 1.099 114 L CA -0.635 54.219 54.840 0.023 0.000 0.808 114 L CB 0.539 42.609 42.059 0.018 0.000 1.149 114 L HN 0.825 nan 8.230 nan 0.000 0.442 115 N N -1.346 117.362 118.700 0.013 0.000 3.449 115 N HA 0.066 5.020 4.740 0.357 0.000 0.312 115 N C 0.142 175.595 175.510 -0.094 0.000 1.557 115 N CA -0.209 52.832 53.050 -0.015 0.000 0.864 115 N CB 0.382 38.895 38.487 0.043 0.000 1.799 115 N HN 0.321 nan 8.380 nan 0.000 0.554 116 S N -1.997 113.555 115.700 -0.247 0.000 2.474 116 S HA -0.078 4.606 4.470 0.357 0.000 0.235 116 S C 0.454 174.742 174.600 -0.520 0.000 0.997 116 S CA 0.713 58.657 58.200 -0.427 0.000 0.949 116 S CB -0.790 62.075 63.200 -0.559 0.000 0.766 116 S HN 0.547 nan 8.310 nan 0.000 0.517 117 Y N 0.740 121.030 120.300 -0.017 0.000 2.449 117 Y HA 0.518 5.279 4.550 0.351 0.000 0.254 117 Y C 0.266 176.179 175.900 0.022 0.000 1.140 117 Y CA -0.596 57.504 58.100 -0.001 0.000 1.272 117 Y CB 0.576 39.036 38.460 0.000 0.000 1.114 117 Y HN 0.114 nan 8.280 nan 0.000 0.525 118 V N 1.844 121.820 119.914 0.105 0.000 2.498 118 V HA 0.392 4.726 4.120 0.357 0.000 0.283 118 V C -0.772 175.354 176.094 0.053 0.000 1.015 118 V CA -0.772 61.581 62.300 0.089 0.000 0.867 118 V CB 1.322 33.192 31.823 0.079 0.000 1.025 118 V HN -0.016 nan 8.190 nan 0.000 0.441 119 Q N 3.063 122.900 119.800 0.062 0.000 2.456 119 Q HA 0.622 5.176 4.340 0.357 0.000 0.284 119 Q C -0.952 175.093 176.000 0.075 0.000 1.061 119 Q CA -0.801 55.033 55.803 0.052 0.000 0.799 119 Q CB 3.339 32.097 28.738 0.034 0.000 1.445 119 Q HN 0.592 nan 8.270 nan 0.000 0.411 120 L N 0.814 122.078 121.223 0.069 0.000 2.416 120 L HA 0.373 4.927 4.340 0.357 0.000 0.272 120 L C 1.029 177.957 176.870 0.097 0.000 1.161 120 L CA -0.371 54.517 54.840 0.080 0.000 0.845 120 L CB 0.285 42.384 42.059 0.066 0.000 1.119 120 L HN 0.651 nan 8.230 nan 0.000 0.464 121 G N 2.364 111.231 108.800 0.112 0.000 2.406 121 G HA2 0.365 4.539 3.960 0.357 0.000 0.251 121 G HA3 0.365 4.539 3.960 0.357 0.000 0.251 121 G C -0.263 174.699 174.900 0.104 0.000 1.271 121 G CA -0.440 44.740 45.100 0.132 0.000 0.859 121 G HN 0.349 nan 8.290 nan 0.000 0.540 122 V N 3.896 123.882 119.914 0.122 0.000 2.427 122 V HA 0.194 4.528 4.120 0.357 0.000 0.268 122 V C 0.613 176.745 176.094 0.064 0.000 1.046 122 V CA -0.179 62.176 62.300 0.091 0.000 0.970 122 V CB 0.535 32.425 31.823 0.113 0.000 1.001 122 V HN 0.458 nan 8.190 nan 0.000 0.476 123 L N 7.645 128.880 121.223 0.021 0.000 2.360 123 L HA 0.522 5.076 4.340 0.357 0.000 0.271 123 L C -2.059 174.766 176.870 -0.076 0.000 1.057 123 L CA -1.917 52.905 54.840 -0.030 0.000 0.803 123 L CB 1.462 43.510 42.059 -0.018 0.000 1.207 123 L HN 0.402 nan 8.230 nan 0.000 0.445 124 P HA 0.147 nan 4.420 nan 0.000 0.272 124 P C -0.749 176.490 177.300 -0.101 0.000 1.230 124 P CA -0.495 62.473 63.100 -0.220 0.000 0.788 124 P CB 0.462 31.827 31.700 -0.559 0.000 0.949 125 R N 0.509 120.978 120.500 -0.052 0.000 2.623 125 R HA 0.293 4.847 4.340 0.357 0.000 0.271 125 R C 0.437 176.720 176.300 -0.028 0.000 1.043 125 R CA -0.143 55.941 56.100 -0.026 0.000 1.083 125 R CB 0.075 30.371 30.300 -0.006 0.000 0.974 125 R HN 0.569 nan 8.270 nan 0.000 0.436 126 A N 1.377 124.187 122.820 -0.017 0.000 2.565 126 A HA 0.301 4.835 4.320 0.357 0.000 0.237 126 A C 1.362 178.937 177.584 -0.015 0.000 1.053 126 A CA 0.873 52.901 52.037 -0.014 0.000 0.755 126 A CB -0.282 18.714 19.000 -0.008 0.000 0.980 126 A HN 0.949 nan 8.150 nan 0.000 0.506 127 G N 1.897 110.685 108.800 -0.020 0.000 2.199 127 G HA2 -0.226 3.948 3.960 0.357 0.000 0.254 127 G HA3 -0.226 3.948 3.960 0.357 0.000 0.254 127 G C 0.498 175.396 174.900 -0.003 0.000 0.982 127 G CA 0.531 45.620 45.100 -0.019 0.000 0.632 127 G HN 1.272 nan 8.290 nan 0.000 0.529 128 T N 2.475 117.034 114.554 0.009 0.000 2.867 128 T HA 0.477 5.041 4.350 0.357 0.000 0.297 128 T C 0.406 175.148 174.700 0.070 0.000 0.989 128 T CA 0.414 62.542 62.100 0.046 0.000 1.159 128 T CB 0.999 69.914 68.868 0.079 0.000 0.928 128 T HN 0.264 nan 8.240 nan 0.000 0.538 129 I N 4.196 124.799 120.570 0.055 0.000 2.436 129 I HA 0.344 4.728 4.170 0.357 0.000 0.289 129 I C 0.160 176.296 176.117 0.032 0.000 1.010 129 I CA -0.791 60.536 61.300 0.046 0.000 1.098 129 I CB 1.496 39.505 38.000 0.015 0.000 1.266 129 I HN 0.481 nan 8.210 nan 0.000 0.434 130 L N 4.577 125.806 121.223 0.010 0.000 2.371 130 L HA 0.455 5.009 4.340 0.357 0.000 0.272 130 L C 1.019 177.867 176.870 -0.037 0.000 1.124 130 L CA -0.511 54.301 54.840 -0.048 0.000 0.816 130 L CB 1.175 43.146 42.059 -0.146 0.000 1.129 130 L HN 0.709 nan 8.230 nan 0.000 0.448 131 A N 2.922 125.720 122.820 -0.037 0.000 2.507 131 A HA -0.032 4.502 4.320 0.357 0.000 0.235 131 A C 0.289 177.850 177.584 -0.038 0.000 1.070 131 A CA -0.178 51.842 52.037 -0.028 0.000 0.768 131 A CB -0.155 18.831 19.000 -0.025 0.000 1.011 131 A HN 0.826 nan 8.150 nan 0.000 0.502 132 N N 0.631 119.314 118.700 -0.029 0.000 2.353 132 N HA -0.052 4.902 4.740 0.357 0.000 0.248 132 N C 0.556 176.042 175.510 -0.040 0.000 1.240 132 N CA 1.540 54.568 53.050 -0.036 0.000 0.862 132 N CB -0.058 38.410 38.487 -0.033 0.000 1.086 132 N HN 0.772 nan 8.380 nan 0.000 0.453 133 N N 0.155 118.826 118.700 -0.049 0.000 2.776 133 N HA -0.211 4.743 4.740 0.357 0.000 0.250 133 N C -1.346 174.128 175.510 -0.060 0.000 1.112 133 N CA 0.937 53.958 53.050 -0.048 0.000 0.733 133 N CB -1.285 37.192 38.487 -0.018 0.000 1.097 133 N HN 0.440 nan 8.380 nan 0.000 0.558 134 S N 1.032 116.679 115.700 -0.088 0.000 2.564 134 S HA 0.312 4.996 4.470 0.357 0.000 0.278 134 S C -2.273 172.245 174.600 -0.138 0.000 1.333 134 S CA -0.656 57.484 58.200 -0.100 0.000 1.048 134 S CB 1.067 64.188 63.200 -0.132 0.000 0.900 134 S HN 0.177 nan 8.310 nan 0.000 0.505 135 P HA 0.334 nan 4.420 nan 0.000 0.276 135 P C -1.001 176.246 177.300 -0.089 0.000 1.253 135 P CA -0.220 62.848 63.100 -0.054 0.000 0.766 135 P CB 0.028 31.828 31.700 0.167 0.000 0.845 136 c N 3.674 122.096 118.600 -0.296 0.000 3.090 136 c HA 0.540 5.324 4.570 0.357 0.000 0.305 136 c C -0.831 173.071 174.090 -0.313 0.000 1.292 136 c CA -0.491 55.744 56.329 -0.156 0.000 1.482 136 c CB 1.414 43.774 42.510 -0.250 0.000 1.897 136 c HN 0.494 nan 8.230 nan 0.000 0.469 137 Y N 0.917 121.215 120.300 -0.003 0.000 2.376 137 Y HA 0.631 5.392 4.550 0.353 0.000 0.340 137 Y C 0.223 176.003 175.900 -0.201 0.000 0.965 137 Y CA -0.491 57.553 58.100 -0.093 0.000 1.078 137 Y CB 1.217 39.572 38.460 -0.174 0.000 1.193 137 Y HN 0.631 nan 8.280 nan 0.000 0.452 138 I N 3.592 124.152 120.570 -0.018 0.000 2.472 138 I HA 0.411 4.795 4.170 0.357 0.000 0.290 138 I C -0.263 175.789 176.117 -0.108 0.000 1.016 138 I CA -0.031 61.247 61.300 -0.037 0.000 1.348 138 I CB 0.829 38.891 38.000 0.105 0.000 1.417 138 I HN 0.794 nan 8.210 nan 0.000 0.521 139 T N 2.767 117.213 114.554 -0.180 0.000 2.907 139 T HA 0.928 5.491 4.350 0.357 0.000 0.292 139 T C -0.375 174.208 174.700 -0.194 0.000 1.043 139 T CA -0.488 61.450 62.100 -0.269 0.000 1.003 139 T CB 1.916 70.496 68.868 -0.481 0.000 1.084 139 T HN 1.048 nan 8.240 nan 0.000 0.483 140 G N -0.165 108.457 108.800 -0.297 0.000 2.320 140 G HA2 0.344 4.518 3.960 0.357 0.000 0.297 140 G HA3 0.344 4.518 3.960 0.357 0.000 0.297 140 G C -1.105 173.585 174.900 -0.349 0.000 1.344 140 G CA -0.847 44.102 45.100 -0.252 0.000 0.851 140 G HN 0.679 nan 8.290 nan 0.000 0.567 141 W N 1.032 122.277 121.300 -0.090 0.000 3.239 141 W HA 0.367 5.117 4.660 0.149 0.000 0.368 141 W C 1.216 177.656 176.519 -0.132 0.000 1.154 141 W CA -0.075 57.140 57.345 -0.216 0.000 1.860 141 W CB 0.751 29.885 29.460 -0.543 0.000 1.094 141 W HN 0.827 nan 8.180 nan 0.000 0.643 142 G N 1.153 110.056 108.800 0.172 0.000 2.683 142 G HA2 0.259 4.433 3.960 0.357 0.000 0.260 142 G HA3 0.259 4.433 3.960 0.357 0.000 0.260 142 G C 0.136 175.106 174.900 0.117 0.000 1.238 142 G CA -0.649 44.555 45.100 0.174 0.000 0.934 142 G HN -0.049 nan 8.290 nan 0.000 0.534 143 L N -0.269 121.022 121.223 0.113 0.000 2.543 143 L HA 0.040 4.594 4.340 0.357 0.000 0.285 143 L C 2.002 178.912 176.870 0.068 0.000 1.236 143 L CA 0.508 55.401 54.840 0.087 0.000 0.871 143 L CB 0.434 42.543 42.059 0.083 0.000 1.121 143 L HN 0.779 nan 8.230 nan 0.000 0.501 144 T N -0.856 113.733 114.554 0.058 0.000 3.086 144 T HA 0.222 4.786 4.350 0.357 0.000 0.250 144 T C 0.770 175.497 174.700 0.044 0.000 1.074 144 T CA -0.071 62.057 62.100 0.047 0.000 0.988 144 T CB 0.252 69.145 68.868 0.042 0.000 0.988 144 T HN 0.604 nan 8.240 nan 0.000 0.530 148 N N 0.355 119.081 118.700 0.044 0.000 2.714 148 N HA -0.160 4.794 4.740 0.357 0.000 0.250 148 N C 0.572 176.108 175.510 0.042 0.000 1.117 148 N CA 1.512 54.587 53.050 0.042 0.000 0.719 148 N CB -0.883 37.624 38.487 0.034 0.000 1.081 148 N HN 0.929 nan 8.380 nan 0.000 0.557 149 G N -0.265 108.563 108.800 0.047 0.000 2.773 149 G HA2 0.525 4.699 3.960 0.357 0.000 0.186 149 G HA3 0.525 4.699 3.960 0.357 0.000 0.186 149 G C 0.030 174.962 174.900 0.054 0.000 1.411 149 G CA -0.003 45.125 45.100 0.047 0.000 1.054 149 G HN 0.335 nan 8.290 nan 0.000 0.579 150 Q N -1.125 118.709 119.800 0.056 0.000 2.433 150 Q HA 0.621 5.174 4.340 0.357 0.000 0.279 150 Q C -0.810 175.233 176.000 0.071 0.000 1.105 150 Q CA -0.918 54.922 55.803 0.062 0.000 0.815 150 Q CB 1.852 30.621 28.738 0.051 0.000 1.403 150 Q HN 0.360 nan 8.270 nan 0.000 0.435 151 L N 1.486 122.758 121.223 0.081 0.000 2.506 151 L HA 0.237 4.791 4.340 0.357 0.000 0.281 151 L C 0.512 177.427 176.870 0.075 0.000 1.228 151 L CA -0.133 54.761 54.840 0.089 0.000 0.850 151 L CB 0.222 42.333 42.059 0.087 0.000 1.110 151 L HN 0.862 nan 8.230 nan 0.000 0.496 152 A N 2.640 125.514 122.820 0.090 0.000 2.425 152 A HA 0.116 4.650 4.320 0.357 0.000 0.242 152 A C 0.855 178.517 177.584 0.130 0.000 1.077 152 A CA -0.106 51.986 52.037 0.091 0.000 0.781 152 A CB 0.474 19.512 19.000 0.064 0.000 1.020 152 A HN 0.909 nan 8.150 nan 0.000 0.494 153 Q N -0.227 119.631 119.800 0.098 0.000 2.163 153 Q HA -0.004 4.549 4.340 0.357 0.000 0.198 153 Q C 0.564 176.653 176.000 0.149 0.000 0.954 153 Q CA 1.473 57.331 55.803 0.092 0.000 0.851 153 Q CB -0.044 28.726 28.738 0.053 0.000 0.928 153 Q HN 0.944 nan 8.270 nan 0.000 0.459 154 T N -1.515 113.090 114.554 0.085 0.000 2.888 154 T HA 0.452 5.016 4.350 0.357 0.000 0.284 154 T C -0.304 174.246 174.700 -0.249 0.000 1.017 154 T CA -0.952 61.094 62.100 -0.091 0.000 1.022 154 T CB 1.630 70.418 68.868 -0.132 0.000 1.013 154 T HN 0.002 nan 8.240 nan 0.000 0.465 155 L N 2.675 123.544 121.223 -0.590 0.000 2.540 155 L HA 0.226 4.780 4.340 0.357 0.000 0.276 155 L C 0.047 176.663 176.870 -0.423 0.000 1.212 155 L CA 0.756 55.047 54.840 -0.914 0.000 0.893 155 L CB -0.035 41.547 42.059 -0.794 0.000 1.138 155 L HN 0.634 nan 8.230 nan 0.000 0.491 156 Q N 4.671 124.242 119.800 -0.383 0.000 2.257 156 Q HA 0.430 4.984 4.340 0.357 0.000 0.262 156 Q C -1.013 174.907 176.000 -0.133 0.000 0.997 156 Q CA -0.538 55.168 55.803 -0.162 0.000 0.873 156 Q CB 1.973 30.649 28.738 -0.103 0.000 1.312 156 Q HN 0.755 nan 8.270 nan 0.000 0.450 157 Q N -0.658 119.131 119.800 -0.018 0.000 2.397 157 Q HA 0.884 5.438 4.340 0.357 0.000 0.275 157 Q C -1.629 174.470 176.000 0.164 0.000 1.090 157 Q CA -1.138 54.683 55.803 0.030 0.000 0.809 157 Q CB 2.273 31.050 28.738 0.065 0.000 1.362 157 Q HN 0.526 nan 8.270 nan 0.000 0.431 158 A N 1.771 124.727 122.820 0.227 0.000 2.449 158 A HA 0.477 5.011 4.320 0.357 0.000 0.302 158 A C -2.093 175.616 177.584 0.207 0.000 1.048 158 A CA -0.673 51.505 52.037 0.236 0.000 0.708 158 A CB 1.309 20.383 19.000 0.122 0.000 1.274 158 A HN 0.730 nan 8.150 nan 0.000 0.410 159 Y N 2.801 123.074 120.300 -0.044 0.000 2.486 159 Y HA 0.557 5.321 4.550 0.356 0.000 0.348 159 Y C -0.775 175.012 175.900 -0.189 0.000 1.000 159 Y CA -0.224 57.635 58.100 -0.402 0.000 1.253 159 Y CB 0.330 38.584 38.460 -0.344 0.000 1.140 159 Y HN 0.478 nan 8.280 nan 0.000 0.526 160 L N 10.274 131.134 121.223 -0.606 0.000 2.388 160 L HA 0.402 4.956 4.340 0.357 0.000 0.267 160 L C -2.475 174.088 176.870 -0.512 0.000 0.995 160 L CA -2.074 52.533 54.840 -0.389 0.000 0.864 160 L CB 1.605 43.575 42.059 -0.149 0.000 1.216 160 L HN 0.510 nan 8.230 nan 0.000 0.430 161 P HA 0.147 nan 4.420 nan 0.000 0.276 161 P C -0.084 177.094 177.300 -0.204 0.000 1.244 161 P CA -0.225 62.639 63.100 -0.393 0.000 0.801 161 P CB 0.943 32.480 31.700 -0.272 0.000 1.006 162 T N -1.379 113.071 114.554 -0.172 0.000 2.900 162 T HA 0.267 4.831 4.350 0.357 0.000 0.307 162 T C 0.140 174.804 174.700 -0.059 0.000 1.065 162 T CA -0.423 61.612 62.100 -0.109 0.000 1.105 162 T CB 0.008 68.808 68.868 -0.114 0.000 0.979 162 T HN 0.168 nan 8.240 nan 0.000 0.544 163 V N 3.855 123.754 119.914 -0.026 0.000 2.376 163 V HA 0.311 4.645 4.120 0.357 0.000 0.287 163 V C 0.104 176.174 176.094 -0.040 0.000 1.015 163 V CA -1.100 61.178 62.300 -0.038 0.000 0.834 163 V CB 0.916 32.735 31.823 -0.007 0.000 1.001 163 V HN 1.146 nan 8.190 nan 0.000 0.428 164 D N 2.918 123.287 120.400 -0.051 0.000 2.363 164 D HA -0.074 4.780 4.640 0.357 0.000 0.240 164 D C 1.101 177.406 176.300 0.008 0.000 1.236 164 D CA -0.168 53.828 54.000 -0.005 0.000 0.927 164 D CB 0.662 41.462 40.800 0.000 0.000 1.150 164 D HN 0.446 nan 8.370 nan 0.000 0.458 165 Y N 0.814 121.090 120.300 -0.040 0.000 2.165 165 Y HA -0.212 4.550 4.550 0.355 0.000 0.286 165 Y C 2.448 178.327 175.900 -0.035 0.000 1.155 165 Y CA 2.715 60.799 58.100 -0.027 0.000 1.164 165 Y CB -0.686 37.765 38.460 -0.016 0.000 0.978 165 Y HN 0.488 nan 8.280 nan 0.000 0.513 166 A N 0.232 123.011 122.820 -0.068 0.000 1.908 166 A HA -0.182 4.352 4.320 0.357 0.000 0.218 166 A C 2.296 179.737 177.584 -0.238 0.000 1.181 166 A CA 2.156 54.101 52.037 -0.152 0.000 0.627 166 A CB -1.066 17.917 19.000 -0.029 0.000 0.818 166 A HN 0.588 nan 8.150 nan 0.000 0.445 167 I N -1.530 118.890 120.570 -0.250 0.000 2.277 167 I HA -0.198 4.185 4.170 0.357 0.000 0.243 167 I C 2.595 178.395 176.117 -0.529 0.000 1.094 167 I CA 0.894 61.951 61.300 -0.404 0.000 1.393 167 I CB -0.395 37.334 38.000 -0.451 0.000 1.078 167 I HN 0.488 nan 8.210 nan 0.000 0.417 168 c N 1.041 119.423 118.600 -0.362 0.000 2.422 168 c HA -0.058 4.726 4.570 0.357 0.000 0.279 168 c C 2.279 176.358 174.090 -0.018 0.000 1.305 168 c CA 1.072 57.315 56.329 -0.144 0.000 1.757 168 c CB -1.121 41.388 42.510 -0.002 0.000 1.962 168 c HN 0.558 nan 8.230 nan 0.000 0.499 169 S N 0.592 116.138 115.700 -0.256 0.000 3.965 169 S HA 0.237 4.920 4.470 0.357 0.000 0.195 169 S C 1.049 175.576 174.600 -0.122 0.000 1.449 169 S CA 0.668 58.728 58.200 -0.233 0.000 0.965 169 S CB -0.226 62.573 63.200 -0.668 0.000 1.459 169 S HN 0.995 nan 8.310 nan 0.000 0.476 170 S N 0.360 116.100 115.700 0.066 0.000 2.569 170 S HA -0.357 4.327 4.470 0.357 0.000 0.331 170 S C 0.713 175.229 174.600 -0.139 0.000 1.248 170 S CA 1.800 59.981 58.200 -0.031 0.000 1.168 170 S CB -1.452 61.721 63.200 -0.044 0.000 0.595 170 S HN 0.782 nan 8.310 nan 0.000 0.517 171 Y N -0.891 119.355 120.300 -0.090 0.000 3.115 171 Y HA 0.470 5.233 4.550 0.355 0.000 0.252 171 Y C 1.916 177.710 175.900 -0.176 0.000 0.907 171 Y CA 0.054 58.076 58.100 -0.130 0.000 1.261 171 Y CB -0.669 37.787 38.460 -0.007 0.000 1.128 171 Y HN 0.208 nan 8.280 nan 0.000 0.541 172 W N 0.287 121.700 121.300 0.188 0.000 3.211 172 W HA 0.362 5.236 4.660 0.358 0.000 0.292 172 W C 1.143 177.708 176.519 0.076 0.000 1.268 172 W CA 0.688 58.107 57.345 0.122 0.000 1.702 172 W CB -0.104 29.445 29.460 0.149 0.000 1.092 172 W HN 0.647 nan 8.180 nan 0.000 0.643 173 G N 1.202 110.143 108.800 0.234 0.000 2.574 173 G HA2 -0.404 3.770 3.960 0.357 0.000 0.282 173 G HA3 -0.404 3.770 3.960 0.357 0.000 0.282 173 G C 0.906 175.885 174.900 0.131 0.000 1.257 173 G CA 0.703 45.883 45.100 0.134 0.000 0.956 173 G HN 0.421 nan 8.290 nan 0.000 0.560 174 S N -0.794 114.970 115.700 0.107 0.000 2.754 174 S HA 0.207 4.891 4.470 0.357 0.000 0.223 174 S C 1.836 176.511 174.600 0.126 0.000 0.951 174 S CA 1.415 59.678 58.200 0.105 0.000 0.954 174 S CB 0.085 63.334 63.200 0.081 0.000 0.780 174 S HN 0.860 nan 8.310 nan 0.000 0.509 175 T N 1.878 116.540 114.554 0.179 0.000 2.708 175 T HA -0.012 4.552 4.350 0.357 0.000 0.266 175 T C 0.986 175.777 174.700 0.151 0.000 1.037 175 T CA 1.028 63.234 62.100 0.178 0.000 1.146 175 T CB -0.294 68.790 68.868 0.361 0.000 0.865 175 T HN 0.433 nan 8.240 nan 0.000 0.435 176 V N 2.032 122.056 119.914 0.183 0.000 2.881 176 V HA 0.312 4.646 4.120 0.357 0.000 0.303 176 V C -0.339 175.881 176.094 0.212 0.000 1.070 176 V CA -0.199 62.186 62.300 0.141 0.000 1.074 176 V CB 0.849 32.729 31.823 0.095 0.000 1.012 176 V HN 0.170 nan 8.190 nan 0.000 0.482 177 K N 3.787 124.303 120.400 0.192 0.000 2.400 177 K HA 0.349 4.883 4.320 0.357 0.000 0.246 177 K C 0.391 177.056 176.600 0.107 0.000 0.995 177 K CA -0.808 55.580 56.287 0.170 0.000 0.840 177 K CB 1.117 33.629 32.500 0.019 0.000 1.293 177 K HN 0.607 nan 8.250 nan 0.000 0.445 178 N N 0.490 119.095 118.700 -0.158 0.000 2.520 178 N HA -0.128 4.825 4.740 0.357 0.000 0.185 178 N C 0.820 176.253 175.510 -0.128 0.000 1.068 178 N CA 1.128 53.995 53.050 -0.306 0.000 0.911 178 N CB 0.122 38.296 38.487 -0.521 0.000 0.961 178 N HN 0.533 nan 8.380 nan 0.000 0.446 179 S N -1.272 114.372 115.700 -0.092 0.000 2.650 179 S HA 0.172 4.856 4.470 0.357 0.000 0.219 179 S C 0.480 175.101 174.600 0.034 0.000 0.960 179 S CA -0.146 58.020 58.200 -0.057 0.000 0.925 179 S CB -0.288 62.847 63.200 -0.108 0.000 0.775 179 S HN 0.158 nan 8.310 nan 0.000 0.525 180 M N 0.931 120.551 119.600 0.033 0.000 2.662 180 M HA 0.548 5.242 4.480 0.357 0.000 0.310 180 M C -1.324 175.013 176.300 0.062 0.000 1.204 180 M CA -0.814 54.513 55.300 0.046 0.000 0.891 180 M CB 2.515 35.117 32.600 0.004 0.000 1.732 180 M HN -0.139 nan 8.290 nan 0.000 0.467 181 V N 0.775 120.738 119.914 0.082 0.000 2.459 181 V HA 0.420 4.754 4.120 0.357 0.000 0.295 181 V C -0.754 175.421 176.094 0.135 0.000 1.029 181 V CA -0.788 61.563 62.300 0.084 0.000 0.874 181 V CB 1.671 33.516 31.823 0.036 0.000 0.985 181 V HN 0.951 nan 8.190 nan 0.000 0.438 182 c N 3.856 122.510 118.600 0.091 0.000 2.358 182 c HA 0.944 5.728 4.570 0.357 0.000 0.342 182 c C 0.518 174.684 174.090 0.127 0.000 1.234 182 c CA -0.463 55.938 56.329 0.120 0.000 1.969 182 c CB 0.519 43.090 42.510 0.102 0.000 2.346 182 c HN 1.054 nan 8.230 nan 0.000 0.525 183 A N 2.286 125.235 122.820 0.216 0.000 2.520 183 A HA 0.893 5.427 4.320 0.357 0.000 0.298 183 A C 0.087 177.749 177.584 0.130 0.000 1.051 183 A CA 0.491 52.589 52.037 0.100 0.000 0.690 183 A CB 0.901 19.875 19.000 -0.043 0.000 1.281 183 A HN 2.374 nan 8.150 nan 0.000 0.402 184 G N 1.054 109.882 108.800 0.045 0.000 2.662 184 G HA2 0.421 4.595 3.960 0.357 0.000 0.236 184 G HA3 0.421 4.595 3.960 0.357 0.000 0.236 184 G C 1.437 176.394 174.900 0.095 0.000 1.212 184 G CA 1.436 46.566 45.100 0.050 0.000 0.968 184 G HN 2.853 nan 8.290 nan 0.000 0.576 185 G N -0.149 108.711 108.800 0.100 0.000 2.136 185 G HA2 -0.036 4.138 3.960 0.357 0.000 0.242 185 G HA3 -0.036 4.138 3.960 0.357 0.000 0.242 185 G C 0.812 175.733 174.900 0.035 0.000 0.989 185 G CA 1.496 46.645 45.100 0.082 0.000 0.682 185 G HN 2.241 nan 8.290 nan 0.000 0.522 186 D N 0.014 120.436 120.400 0.037 0.000 2.349 186 D HA 0.334 5.188 4.640 0.357 0.000 0.224 186 D C 1.761 178.066 176.300 0.008 0.000 1.029 186 D CA 0.724 54.739 54.000 0.025 0.000 0.879 186 D CB -0.653 40.170 40.800 0.039 0.000 0.906 186 D HN 1.635 nan 8.370 nan 0.000 0.528 187 G N 0.925 109.726 108.800 0.002 0.000 2.137 187 G HA2 -0.346 3.828 3.960 0.357 0.000 0.237 187 G HA3 -0.346 3.828 3.960 0.357 0.000 0.237 187 G C 0.089 174.994 174.900 0.009 0.000 1.002 187 G CA -0.112 44.985 45.100 -0.006 0.000 0.702 187 G HN 0.466 nan 8.290 nan 0.000 0.515 188 R N -0.135 120.394 120.500 0.048 0.000 2.465 188 R HA 0.232 4.786 4.340 0.357 0.000 0.273 188 R C 0.562 176.896 176.300 0.057 0.000 0.952 188 R CA 1.580 57.714 56.100 0.057 0.000 1.103 188 R CB 0.206 30.547 30.300 0.068 0.000 0.861 188 R HN 0.680 nan 8.270 nan 0.000 0.425 189 S N 0.216 115.952 115.700 0.061 0.000 2.586 189 S HA 0.384 5.068 4.470 0.357 0.000 0.277 189 S C -0.346 174.290 174.600 0.061 0.000 1.131 189 S CA -0.321 57.918 58.200 0.064 0.000 0.848 189 S CB 1.178 64.412 63.200 0.057 0.000 1.091 189 S HN 0.797 nan 8.310 nan 0.000 0.453 190 G N 0.990 109.823 108.800 0.054 0.000 2.732 190 G HA2 0.484 4.657 3.960 0.357 0.000 0.244 190 G HA3 0.484 4.657 3.960 0.357 0.000 0.244 190 G C 0.148 175.071 174.900 0.038 0.000 1.226 190 G CA 0.354 45.473 45.100 0.033 0.000 0.860 190 G HN 1.075 nan 8.290 nan 0.000 0.583 191 c N -1.094 117.538 118.600 0.053 0.000 3.336 191 c HA 0.539 5.323 4.570 0.357 0.000 0.339 191 c C -0.530 173.617 174.090 0.095 0.000 1.468 191 c CA -0.712 55.660 56.329 0.071 0.000 1.287 191 c CB 1.033 43.585 42.510 0.070 0.000 1.682 191 c HN 0.834 nan 8.230 nan 0.000 0.451 192 Q N 0.634 120.497 119.800 0.106 0.000 2.315 192 Q HA 0.422 4.976 4.340 0.357 0.000 0.289 192 Q C 1.032 177.132 176.000 0.168 0.000 1.044 192 Q CA 2.084 57.966 55.803 0.132 0.000 0.920 192 Q CB 0.270 29.080 28.738 0.120 0.000 1.214 192 Q HN 1.508 nan 8.270 nan 0.000 0.392 193 G N 2.205 111.125 108.800 0.201 0.000 2.217 193 G HA2 -0.251 3.923 3.960 0.357 0.000 0.246 193 G HA3 -0.251 3.923 3.960 0.357 0.000 0.246 193 G C 0.473 175.579 174.900 0.343 0.000 0.990 193 G CA 0.227 45.502 45.100 0.291 0.000 0.627 193 G HN 0.650 nan 8.290 nan 0.000 0.522 194 D N 0.853 121.382 120.400 0.215 0.000 2.333 194 D HA 0.170 5.024 4.640 0.357 0.000 0.208 194 D C 1.444 177.816 176.300 0.120 0.000 0.984 194 D CA 0.727 54.830 54.000 0.171 0.000 0.873 194 D CB 0.056 40.916 40.800 0.100 0.000 0.935 194 D HN 0.372 nan 8.370 nan 0.000 0.521 195 S N -0.490 115.272 115.700 0.104 0.000 2.561 195 S HA 0.267 4.950 4.470 0.357 0.000 0.294 195 S C 1.587 176.170 174.600 -0.028 0.000 1.294 195 S CA 0.876 59.104 58.200 0.046 0.000 1.055 195 S CB 0.911 64.183 63.200 0.120 0.000 0.819 195 S HN 0.482 nan 8.310 nan 0.000 0.503 196 G N 1.869 110.624 108.800 -0.074 0.000 2.284 196 G HA2 -0.203 3.971 3.960 0.357 0.000 0.247 196 G HA3 -0.203 3.971 3.960 0.357 0.000 0.247 196 G C 0.457 175.357 174.900 -0.000 0.000 1.012 196 G CA 0.092 45.145 45.100 -0.079 0.000 0.618 196 G HN 1.134 nan 8.290 nan 0.000 0.521 197 G N 0.915 109.741 108.800 0.043 0.000 2.621 197 G HA2 0.629 4.803 3.960 0.357 0.000 0.271 197 G HA3 0.629 4.803 3.960 0.357 0.000 0.271 197 G C -2.037 172.865 174.900 0.005 0.000 1.236 197 G CA -0.278 44.851 45.100 0.048 0.000 0.958 197 G HN 0.376 nan 8.290 nan 0.000 0.512 198 P HA 0.283 nan 4.420 nan 0.000 0.281 198 P C -1.024 176.055 177.300 -0.368 0.000 1.249 198 P CA -0.528 62.389 63.100 -0.304 0.000 0.810 198 P CB 1.852 33.158 31.700 -0.656 0.000 1.008 199 L N 3.824 124.806 121.223 -0.402 0.000 2.294 199 L HA 0.356 4.910 4.340 0.357 0.000 0.283 199 L C -0.257 176.390 176.870 -0.373 0.000 1.015 199 L CA -0.381 54.153 54.840 -0.511 0.000 0.831 199 L CB 0.116 41.613 42.059 -0.936 0.000 1.217 199 L HN 0.344 nan 8.230 nan 0.000 0.420 200 H N 4.472 123.460 119.070 -0.137 0.000 2.552 200 H HA 0.400 5.166 4.556 0.350 0.000 0.311 200 H C -0.829 174.651 175.328 0.255 0.000 1.071 200 H CA -0.545 55.552 56.048 0.081 0.000 1.307 200 H CB 1.100 30.835 29.762 -0.044 0.000 1.416 200 H HN 0.582 nan 8.280 nan 0.000 0.464 201 c N 4.122 122.959 118.600 0.395 0.000 2.455 201 c HA 0.217 5.001 4.570 0.357 0.000 0.320 201 c C 0.255 174.402 174.090 0.096 0.000 1.226 201 c CA -0.941 55.480 56.329 0.155 0.000 1.569 201 c CB 1.274 43.632 42.510 -0.252 0.000 2.200 201 c HN 0.632 nan 8.230 nan 0.000 0.491 202 L N 4.247 125.394 121.223 -0.127 0.000 2.278 202 L HA 0.699 5.253 4.340 0.357 0.000 0.287 202 L C -0.566 176.187 176.870 -0.194 0.000 1.072 202 L CA 0.544 55.127 54.840 -0.429 0.000 0.819 202 L CB 0.491 42.210 42.059 -0.566 0.000 1.176 202 L HN 0.572 nan 8.230 nan 0.000 0.435 203 V N 5.315 125.155 119.914 -0.122 0.000 2.623 203 V HA 0.398 4.732 4.120 0.357 0.000 0.304 203 V C -0.097 175.978 176.094 -0.032 0.000 1.054 203 V CA -1.012 61.257 62.300 -0.052 0.000 0.882 203 V CB 1.664 33.498 31.823 0.020 0.000 1.002 203 V HN 0.777 nan 8.190 nan 0.000 0.424 204 N N 3.637 122.318 118.700 -0.031 0.000 2.727 204 N HA -0.231 4.723 4.740 0.357 0.000 0.249 204 N C 1.227 176.720 175.510 -0.028 0.000 1.048 204 N CA 1.665 54.703 53.050 -0.020 0.000 0.714 204 N CB -0.907 37.579 38.487 -0.002 0.000 0.959 204 N HN 1.657 nan 8.380 nan 0.000 0.544 205 G N -1.806 106.960 108.800 -0.057 0.000 2.205 205 G HA2 -0.319 3.855 3.960 0.357 0.000 0.261 205 G HA3 -0.319 3.855 3.960 0.357 0.000 0.261 205 G C -0.159 174.698 174.900 -0.071 0.000 0.980 205 G CA 0.646 45.708 45.100 -0.062 0.000 0.632 205 G HN 0.459 nan 8.290 nan 0.000 0.533 206 Q N -0.717 119.046 119.800 -0.061 0.000 2.377 206 Q HA 0.593 5.147 4.340 0.357 0.000 0.271 206 Q C -0.895 175.084 176.000 -0.034 0.000 1.077 206 Q CA -0.826 54.972 55.803 -0.008 0.000 0.820 206 Q CB 1.560 30.327 28.738 0.049 0.000 1.347 206 Q HN 0.287 nan 8.270 nan 0.000 0.444 207 Y N 0.282 120.665 120.300 0.138 0.000 2.319 207 Y HA 0.470 5.238 4.550 0.362 0.000 0.328 207 Y C 0.339 176.373 175.900 0.223 0.000 1.133 207 Y CA -0.034 58.197 58.100 0.218 0.000 1.265 207 Y CB 1.296 39.939 38.460 0.304 0.000 1.218 207 Y HN 0.615 nan 8.280 nan 0.000 0.508 208 A N 1.932 125.004 122.820 0.420 0.000 2.454 208 A HA 0.707 5.241 4.320 0.357 0.000 0.302 208 A C -1.486 176.307 177.584 0.348 0.000 1.079 208 A CA -0.820 51.411 52.037 0.322 0.000 0.731 208 A CB 1.044 20.169 19.000 0.209 0.000 1.299 208 A HN 0.456 nan 8.150 nan 0.000 0.413 209 V N 3.365 123.384 119.914 0.174 0.000 2.338 209 V HA 0.138 4.471 4.120 0.357 0.000 0.255 209 V C 0.877 176.970 176.094 -0.002 0.000 1.082 209 V CA 0.102 62.436 62.300 0.057 0.000 0.951 209 V CB -0.653 31.170 31.823 -0.001 0.000 1.102 209 V HN 0.995 nan 8.190 nan 0.000 0.489 210 H N 3.051 122.086 119.070 -0.059 0.000 2.544 210 H HA 0.230 4.998 4.556 0.354 0.000 0.269 210 H C 1.130 176.409 175.328 -0.083 0.000 0.970 210 H CA 0.705 56.718 56.048 -0.058 0.000 1.219 210 H CB 1.237 30.955 29.762 -0.074 0.000 1.421 210 H HN 0.680 nan 8.280 nan 0.000 0.555 211 G N 0.425 109.197 108.800 -0.046 0.000 2.612 211 G HA2 0.447 4.620 3.960 0.357 0.000 0.298 211 G HA3 0.447 4.620 3.960 0.357 0.000 0.298 211 G C -1.337 173.594 174.900 0.053 0.000 1.336 211 G CA -0.359 44.728 45.100 -0.022 0.000 0.953 211 G HN -0.019 nan 8.290 nan 0.000 0.482 212 V N 1.342 121.340 119.914 0.140 0.000 2.378 212 V HA 0.335 4.669 4.120 0.357 0.000 0.288 212 V C 0.460 176.640 176.094 0.144 0.000 1.016 212 V CA -0.672 61.686 62.300 0.097 0.000 0.840 212 V CB 1.288 33.102 31.823 -0.014 0.000 0.994 212 V HN 0.816 nan 8.190 nan 0.000 0.431 213 T N 3.503 118.147 114.554 0.151 0.000 2.871 213 T HA 0.058 4.622 4.350 0.357 0.000 0.296 213 T C 1.041 175.662 174.700 -0.132 0.000 0.998 213 T CA 0.894 62.915 62.100 -0.131 0.000 1.162 213 T CB 0.977 69.800 68.868 -0.076 0.000 0.947 213 T HN 0.839 nan 8.240 nan 0.000 0.536 214 S N 2.361 117.914 115.700 -0.245 0.000 2.891 214 S HA 0.447 5.131 4.470 0.357 0.000 0.247 214 S C -0.172 174.514 174.600 0.143 0.000 1.063 214 S CA -0.407 57.808 58.200 0.025 0.000 0.857 214 S CB 0.228 63.450 63.200 0.036 0.000 0.800 214 S HN 0.686 nan 8.310 nan 0.000 0.540 215 F N 0.236 120.060 119.950 -0.210 0.000 2.693 215 F HA 0.719 5.458 4.527 0.353 0.000 0.309 215 F C -0.173 175.537 175.800 -0.150 0.000 1.129 215 F CA -0.640 57.257 58.000 -0.172 0.000 0.948 215 F CB 1.160 40.049 39.000 -0.184 0.000 1.315 215 F HN 0.034 nan 8.300 nan 0.000 0.447 216 V N 0.113 120.167 119.914 0.233 0.000 5.486 216 V HA 0.578 4.912 4.120 0.357 0.000 0.127 216 V C 1.068 177.498 176.094 0.559 0.000 0.885 216 V CA -0.184 62.308 62.300 0.320 0.000 1.394 216 V CB 0.275 32.197 31.823 0.165 0.000 2.448 216 V HN 0.838 nan 8.190 nan 0.000 0.355 217 R N -0.563 120.019 120.500 0.137 0.000 2.225 217 R HA 0.477 5.031 4.340 0.357 0.000 0.194 217 R C 2.223 178.548 176.300 0.042 0.000 0.957 217 R CA 0.482 56.628 56.100 0.076 0.000 1.042 217 R CB -0.014 30.316 30.300 0.050 0.000 1.004 217 R HN 0.487 nan 8.270 nan 0.000 0.509 218 L N 0.036 121.269 121.223 0.017 0.000 2.046 218 L HA -0.022 4.532 4.340 0.357 0.000 0.208 218 L C 1.014 177.889 176.870 0.008 0.000 1.077 218 L CA 1.119 55.957 54.840 -0.004 0.000 0.747 218 L CB -0.111 41.925 42.059 -0.038 0.000 0.896 218 L HN 0.308 nan 8.230 nan 0.000 0.432 219 G N -3.523 105.290 108.800 0.022 0.000 2.368 219 G HA2 0.086 4.260 3.960 0.357 0.000 0.293 219 G HA3 0.086 4.260 3.960 0.357 0.000 0.293 219 G C -0.739 174.190 174.900 0.049 0.000 1.467 219 G CA -0.544 44.574 45.100 0.030 0.000 0.804 219 G HN -0.163 nan 8.290 nan 0.000 0.535 220 c N 0.229 118.859 118.600 0.051 0.000 2.511 220 c HA 0.501 5.285 4.570 0.357 0.000 0.300 220 c C 0.593 174.714 174.090 0.053 0.000 1.393 220 c CA 0.256 56.622 56.329 0.062 0.000 1.637 220 c CB -2.454 40.090 42.510 0.058 0.000 1.637 220 c HN 0.863 nan 8.230 nan 0.000 0.595 221 V N -0.494 119.412 119.914 -0.013 0.000 2.323 221 V HA -0.023 4.311 4.120 0.357 0.000 0.272 221 V C -0.023 176.018 176.094 -0.089 0.000 1.806 221 V CA -0.566 61.698 62.300 -0.059 0.000 0.734 221 V CB -0.473 31.297 31.823 -0.088 0.000 1.276 221 V HN 0.309 nan 8.190 nan 0.000 0.470 222 T N 6.201 120.694 114.554 -0.101 0.000 2.908 222 T HA 0.329 4.893 4.350 0.357 0.000 0.301 222 T C 1.013 175.570 174.700 -0.239 0.000 1.019 222 T CA 0.832 62.855 62.100 -0.128 0.000 1.152 222 T CB 0.158 68.960 68.868 -0.109 0.000 0.966 222 T HN 0.857 nan 8.240 nan 0.000 0.540 223 R N 0.231 120.549 120.500 -0.304 0.000 3.951 223 R HA -0.129 4.424 4.340 0.357 0.000 0.352 223 R C -0.414 175.587 176.300 -0.499 0.000 1.178 223 R CA 0.747 56.461 56.100 -0.642 0.000 0.949 223 R CB -0.834 28.890 30.300 -0.959 0.000 1.452 223 R HN 0.417 nan 8.270 nan 0.000 0.540 224 K N 0.596 120.821 120.400 -0.291 0.000 2.682 224 K HA 0.261 4.795 4.320 0.357 0.000 0.189 224 K C -2.405 174.303 176.600 0.181 0.000 1.062 224 K CA -1.697 54.399 56.287 -0.319 0.000 0.997 224 K CB 1.454 33.666 32.500 -0.480 0.000 1.405 224 K HN 0.054 nan 8.250 nan 0.000 0.588 225 P HA -0.036 nan 4.420 nan 0.000 0.269 225 P C -0.124 177.379 177.300 0.338 0.000 1.217 225 P CA 0.065 63.363 63.100 0.330 0.000 0.783 225 P CB 0.381 32.278 31.700 0.329 0.000 0.898 226 T N 0.976 115.615 114.554 0.141 0.000 2.940 226 T HA 0.185 4.749 4.350 0.357 0.000 0.309 226 T C 0.320 174.806 174.700 -0.357 0.000 1.056 226 T CA -0.019 62.006 62.100 -0.125 0.000 1.137 226 T CB 0.027 68.796 68.868 -0.166 0.000 0.976 226 T HN 0.118 nan 8.240 nan 0.000 0.547 227 V N 3.926 123.335 119.914 -0.842 0.000 2.513 227 V HA 0.607 4.941 4.120 0.357 0.000 0.299 227 V C -0.623 174.881 176.094 -0.984 0.000 1.035 227 V CA -0.811 60.911 62.300 -0.963 0.000 0.889 227 V CB 1.059 31.799 31.823 -1.805 0.000 0.988 227 V HN 0.756 nan 8.190 nan 0.000 0.440 228 F N 0.517 120.265 119.950 -0.335 0.000 2.563 228 F HA 0.501 5.234 4.527 0.343 0.000 0.316 228 F C 0.752 176.474 175.800 -0.131 0.000 1.076 228 F CA -0.807 57.081 58.000 -0.188 0.000 0.921 228 F CB 1.904 40.828 39.000 -0.125 0.000 1.209 228 F HN 0.329 nan 8.300 nan 0.000 0.462 229 T N 1.776 116.369 114.554 0.064 0.000 2.888 229 T HA 0.082 4.646 4.350 0.357 0.000 0.301 229 T C 0.222 174.988 174.700 0.111 0.000 1.001 229 T CA -0.281 61.844 62.100 0.042 0.000 1.147 229 T CB 0.237 69.048 68.868 -0.095 0.000 0.931 229 T HN 0.464 nan 8.240 nan 0.000 0.541 230 R N 3.604 124.199 120.500 0.159 0.000 2.309 230 R HA 0.199 4.753 4.340 0.357 0.000 0.331 230 R C 1.032 177.459 176.300 0.211 0.000 1.116 230 R CA -0.282 55.906 56.100 0.147 0.000 0.970 230 R CB -0.133 30.227 30.300 0.101 0.000 1.024 230 R HN 0.532 nan 8.270 nan 0.000 0.472 231 V N 3.014 123.009 119.914 0.135 0.000 2.380 231 V HA -0.305 4.029 4.120 0.357 0.000 0.251 231 V C 2.172 178.347 176.094 0.134 0.000 1.063 231 V CA 2.378 64.761 62.300 0.139 0.000 1.055 231 V CB -0.447 31.394 31.823 0.030 0.000 0.657 231 V HN 0.938 nan 8.190 nan 0.000 0.455 232 S N 0.653 116.375 115.700 0.036 0.000 2.507 232 S HA -0.005 4.679 4.470 0.357 0.000 0.235 232 S C 1.796 176.393 174.600 -0.006 0.000 0.988 232 S CA 1.005 59.203 58.200 -0.003 0.000 0.944 232 S CB -0.302 62.875 63.200 -0.039 0.000 0.762 232 S HN 0.587 nan 8.310 nan 0.000 0.526 233 A N -0.229 122.577 122.820 -0.023 0.000 2.208 233 A HA 0.343 4.876 4.320 0.357 0.000 0.209 233 A C 1.024 178.365 177.584 -0.404 0.000 1.161 233 A CA 0.224 52.118 52.037 -0.238 0.000 0.782 233 A CB -0.426 18.348 19.000 -0.376 0.000 0.816 233 A HN 0.657 nan 8.150 nan 0.000 0.477 234 Y N -1.207 119.140 120.300 0.078 0.000 2.641 234 Y HA 0.250 5.019 4.550 0.364 0.000 0.248 234 Y C 1.506 177.526 175.900 0.199 0.000 1.170 234 Y CA -0.836 57.371 58.100 0.178 0.000 1.201 234 Y CB 0.404 38.979 38.460 0.193 0.000 1.232 234 Y HN 0.121 nan 8.280 nan 0.000 0.537 235 I N 0.121 120.799 120.570 0.179 0.000 2.163 235 I HA -0.311 4.073 4.170 0.357 0.000 0.243 235 I C 2.491 178.661 176.117 0.088 0.000 1.085 235 I CA 2.035 63.399 61.300 0.106 0.000 1.347 235 I CB -1.409 36.615 38.000 0.040 0.000 1.044 235 I HN 0.299 nan 8.210 nan 0.000 0.408 236 S N -0.044 115.712 115.700 0.093 0.000 2.368 236 S HA -0.257 4.427 4.470 0.357 0.000 0.225 236 S C 1.931 176.582 174.600 0.086 0.000 1.030 236 S CA 0.938 59.177 58.200 0.065 0.000 0.999 236 S CB -1.226 62.011 63.200 0.061 0.000 0.844 236 S HN 0.588 nan 8.310 nan 0.000 0.459 237 W N 2.378 123.698 121.300 0.032 0.000 2.333 237 W HA -0.030 4.838 4.660 0.347 0.000 0.316 237 W C 1.841 178.343 176.519 -0.029 0.000 1.215 237 W CA 1.445 58.809 57.345 0.032 0.000 1.278 237 W CB -0.538 29.036 29.460 0.189 0.000 1.154 237 W HN 0.260 nan 8.180 nan 0.000 0.486 238 I N 1.041 121.576 120.570 -0.059 0.000 2.163 238 I HA -0.419 3.965 4.170 0.357 0.000 0.243 238 I C 2.186 178.043 176.117 -0.433 0.000 1.085 238 I CA 1.801 62.892 61.300 -0.348 0.000 1.347 238 I CB -0.867 37.100 38.000 -0.055 0.000 1.044 238 I HN 0.061 nan 8.210 nan 0.000 0.408 239 N N 0.979 119.530 118.700 -0.249 0.000 2.166 239 N HA -0.155 4.799 4.740 0.357 0.000 0.186 239 N C 1.572 176.912 175.510 -0.284 0.000 1.019 239 N CA 1.188 54.095 53.050 -0.237 0.000 0.856 239 N CB -0.617 37.791 38.487 -0.130 0.000 0.993 239 N HN 0.354 nan 8.380 nan 0.000 0.426 240 N N 0.534 119.064 118.700 -0.285 0.000 2.120 240 N HA -0.073 4.881 4.740 0.357 0.000 0.188 240 N C 1.869 177.155 175.510 -0.375 0.000 1.024 240 N CA 0.554 53.442 53.050 -0.270 0.000 0.852 240 N CB -0.544 37.814 38.487 -0.214 0.000 1.003 240 N HN 0.035 nan 8.380 nan 0.000 0.424 241 V N 1.691 121.238 119.914 -0.612 0.000 2.295 241 V HA -0.161 4.173 4.120 0.357 0.000 0.246 241 V C 2.260 177.996 176.094 -0.596 0.000 1.049 241 V CA 1.202 63.114 62.300 -0.646 0.000 1.024 241 V CB -0.399 30.834 31.823 -0.984 0.000 0.648 241 V HN 0.221 nan 8.190 nan 0.000 0.447 242 I N 0.440 120.556 120.570 -0.756 0.000 2.226 242 I HA -0.229 4.155 4.170 0.357 0.000 0.245 242 I C 2.601 178.540 176.117 -0.298 0.000 1.100 242 I CA 1.481 62.318 61.300 -0.772 0.000 1.374 242 I CB -0.528 36.986 38.000 -0.810 0.000 1.057 242 I HN 0.289 nan 8.210 nan 0.000 0.413 243 A N -0.302 122.373 122.820 -0.242 0.000 2.015 243 A HA -0.144 4.390 4.320 0.357 0.000 0.219 243 A C 2.418 179.956 177.584 -0.078 0.000 1.163 243 A CA 1.860 53.823 52.037 -0.124 0.000 0.646 243 A CB -0.471 18.460 19.000 -0.116 0.000 0.806 243 A HN 0.376 nan 8.150 nan 0.000 0.448 244 S N -0.056 115.585 115.700 -0.100 0.000 2.470 244 S HA 0.052 4.736 4.470 0.357 0.000 0.225 244 S C 0.841 175.449 174.600 0.012 0.000 1.006 244 S CA 0.077 58.247 58.200 -0.049 0.000 0.934 244 S CB -0.109 63.047 63.200 -0.074 0.000 0.778 244 S HN 0.618 nan 8.310 nan 0.000 0.517 245 N N 0.000 118.739 118.700 0.066 0.000 1.763 245 N HA 0.000 4.954 4.740 0.357 0.000 0.220 245 N CA 0.000 53.168 53.050 0.197 0.000 0.885 245 N CB 0.000 38.713 38.487 0.377 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667