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 2blo_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NDGTEQYVGV 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 0.042 0.000 1.182 16 V CA 0.000 62.323 62.300 0.038 0.000 1.235 16 V CB 0.000 31.831 31.823 0.014 0.000 1.184 17 V N 3.240 123.184 119.914 0.049 0.000 2.546 17 V HA 0.692 4.813 4.120 0.003 0.000 0.284 17 V C 1.337 177.462 176.094 0.052 0.000 1.050 17 V CA 0.932 63.261 62.300 0.047 0.000 0.981 17 V CB 1.117 32.968 31.823 0.046 0.000 0.990 17 V HN 1.657 nan 8.190 nan 0.000 0.474 18 G N 3.477 112.307 108.800 0.050 0.000 2.176 18 G HA2 -0.141 3.821 3.960 0.003 0.000 0.252 18 G HA3 -0.141 3.821 3.960 0.003 0.000 0.252 18 G C 0.457 175.400 174.900 0.072 0.000 1.024 18 G CA 0.061 45.195 45.100 0.057 0.000 0.755 18 G HN 1.324 nan 8.290 nan 0.000 0.507 19 G N -1.055 107.784 108.800 0.066 0.000 2.557 19 G HA2 0.862 4.824 3.960 0.003 0.000 0.292 19 G HA3 0.862 4.824 3.960 0.003 0.000 0.292 19 G C 0.268 175.212 174.900 0.074 0.000 1.237 19 G CA 0.567 45.714 45.100 0.077 0.000 0.978 19 G HN 1.379 nan 8.290 nan 0.000 0.498 20 T N -2.611 111.994 114.554 0.085 0.000 2.916 20 T HA 0.538 4.890 4.350 0.003 0.000 0.292 20 T C -0.405 174.330 174.700 0.059 0.000 1.055 20 T CA -0.750 61.394 62.100 0.073 0.000 1.009 20 T CB 2.212 71.133 68.868 0.088 0.000 1.118 20 T HN 0.562 nan 8.240 nan 0.000 0.497 21 E N 0.859 121.094 120.200 0.057 0.000 2.324 21 E HA 0.442 4.794 4.350 0.003 0.000 0.271 21 E C 0.225 176.885 176.600 0.099 0.000 1.028 21 E CA -0.701 55.742 56.400 0.071 0.000 0.890 21 E CB 0.475 30.234 29.700 0.099 0.000 1.004 21 E HN 0.860 nan 8.360 nan 0.000 0.431 22 A N 4.585 127.483 122.820 0.130 0.000 2.445 22 A HA 0.031 4.352 4.320 0.003 0.000 0.242 22 A C 0.243 177.903 177.584 0.126 0.000 1.075 22 A CA -0.228 51.903 52.037 0.156 0.000 0.777 22 A CB 0.529 19.691 19.000 0.270 0.000 1.013 22 A HN 0.835 nan 8.150 nan 0.000 0.493 23 Q N 0.456 120.237 119.800 -0.031 0.000 2.395 23 Q HA 0.055 4.396 4.340 0.003 0.000 0.271 23 Q C 1.470 177.395 176.000 -0.125 0.000 1.026 23 Q CA 0.297 56.034 55.803 -0.111 0.000 0.900 23 Q CB 0.515 29.149 28.738 -0.173 0.000 1.266 23 Q HN 0.794 nan 8.270 nan 0.000 0.430 24 R N 1.882 122.254 120.500 -0.213 0.000 2.241 24 R HA -0.143 4.199 4.340 0.003 0.000 0.224 24 R C 0.268 176.601 176.300 0.055 0.000 1.101 24 R CA 1.784 57.795 56.100 -0.148 0.000 0.995 24 R CB -0.244 29.872 30.300 -0.307 0.000 0.870 24 R HN 0.619 nan 8.270 nan 0.000 0.463 25 N N -0.442 118.214 118.700 -0.075 0.000 2.200 25 N HA 0.102 4.844 4.740 0.003 0.000 0.224 25 N C 0.314 175.651 175.510 -0.288 0.000 1.179 25 N CA -0.207 52.742 53.050 -0.167 0.000 0.877 25 N CB 0.737 39.053 38.487 -0.284 0.000 1.072 25 N HN 0.003 nan 8.380 nan 0.000 0.519 26 S N -0.376 115.072 115.700 -0.420 0.000 2.371 26 S HA 0.030 4.502 4.470 0.003 0.000 0.224 26 S C -0.223 173.790 174.600 -0.977 0.000 1.029 26 S CA 0.717 58.388 58.200 -0.882 0.000 0.978 26 S CB -0.197 62.189 63.200 -1.356 0.000 0.833 26 S HN 0.628 nan 8.310 nan 0.000 0.466 27 W N 1.847 123.033 121.300 -0.189 0.000 1.759 27 W HA 0.377 5.039 4.660 0.003 0.000 0.291 27 W C -2.221 174.281 176.519 -0.029 0.000 0.855 27 W CA -1.608 55.620 57.345 -0.196 0.000 2.167 27 W CB 0.422 29.723 29.460 -0.265 0.000 2.351 27 W HN 0.102 nan 8.180 nan 0.000 0.423 28 P HA -0.143 nan 4.420 nan 0.000 0.234 28 P C 1.436 178.832 177.300 0.161 0.000 1.167 28 P CA 1.370 64.544 63.100 0.125 0.000 0.763 28 P CB 0.271 31.991 31.700 0.033 0.000 0.835 29 S N -1.909 113.912 115.700 0.201 0.000 2.558 29 S HA -0.003 4.468 4.470 0.003 0.000 0.217 29 S C 1.091 175.817 174.600 0.209 0.000 0.975 29 S CA -0.289 58.026 58.200 0.192 0.000 0.912 29 S CB -0.699 62.617 63.200 0.194 0.000 0.776 29 S HN 0.053 nan 8.310 nan 0.000 0.526 30 Q N 1.867 121.819 119.800 0.253 0.000 2.337 30 Q HA 0.479 4.821 4.340 0.003 0.000 0.270 30 Q C -0.408 175.757 176.000 0.274 0.000 1.002 30 Q CA -0.241 55.706 55.803 0.241 0.000 0.888 30 Q CB 0.418 29.279 28.738 0.206 0.000 1.222 30 Q HN 0.610 nan 8.270 nan 0.000 0.400 31 I N -0.273 120.464 120.570 0.277 0.000 2.957 31 I HA 0.662 4.834 4.170 0.003 0.000 0.310 31 I C -0.770 175.566 176.117 0.365 0.000 1.063 31 I CA -0.809 60.647 61.300 0.260 0.000 1.033 31 I CB 2.333 40.413 38.000 0.134 0.000 1.230 31 I HN 0.457 nan 8.210 nan 0.000 0.447 32 S N 3.608 119.420 115.700 0.186 0.000 2.429 32 S HA 0.667 5.139 4.470 0.003 0.000 0.302 32 S C -0.830 173.778 174.600 0.013 0.000 1.115 32 S CA -0.547 57.710 58.200 0.096 0.000 1.095 32 S CB 0.443 63.485 63.200 -0.264 0.000 0.987 32 S HN 0.728 nan 8.310 nan 0.000 0.474 33 L N 5.971 127.183 121.223 -0.020 0.000 2.264 33 L HA 0.539 4.881 4.340 0.003 0.000 0.289 33 L C -0.445 176.372 176.870 -0.089 0.000 1.044 33 L CA 0.450 55.262 54.840 -0.048 0.000 0.807 33 L CB 0.989 43.028 42.059 -0.034 0.000 1.192 33 L HN 0.747 nan 8.230 nan 0.000 0.425 34 Q N 4.107 123.912 119.800 0.007 0.000 2.413 34 Q HA 0.445 4.786 4.340 0.003 0.000 0.276 34 Q C -1.367 174.810 176.000 0.296 0.000 1.099 34 Q CA -0.704 55.145 55.803 0.076 0.000 0.814 34 Q CB 2.446 31.227 28.738 0.071 0.000 1.379 34 Q HN 0.705 nan 8.270 nan 0.000 0.436 35 Y N -1.765 118.693 120.300 0.263 0.000 3.258 35 Y HA 0.381 4.932 4.550 0.003 0.000 0.311 35 Y C 1.373 177.331 175.900 0.096 0.000 1.587 35 Y CA -0.368 57.871 58.100 0.232 0.000 0.925 35 Y CB -0.392 38.114 38.460 0.077 0.000 1.323 35 Y HN 0.598 nan 8.280 nan 0.000 0.719 36 S N -0.070 115.541 115.700 -0.148 0.000 2.574 36 S HA -0.049 4.423 4.470 0.003 0.000 0.261 36 S C 0.408 174.906 174.600 -0.170 0.000 0.973 36 S CA 0.481 58.595 58.200 -0.143 0.000 0.964 36 S CB -1.885 61.267 63.200 -0.080 0.000 0.744 36 S HN 0.844 nan 8.310 nan 0.000 0.536 37 S N -1.124 114.436 115.700 -0.234 0.000 2.841 37 S HA 0.818 5.290 4.470 0.003 0.000 0.318 37 S C -1.327 173.013 174.600 -0.432 0.000 1.127 37 S CA -1.249 56.831 58.200 -0.200 0.000 0.883 37 S CB 0.348 63.498 63.200 -0.084 0.000 1.271 37 S HN 0.475 nan 8.310 nan 0.000 0.567 38 W N -0.278 120.940 121.300 -0.137 0.000 2.819 38 W HA 0.752 5.414 4.660 0.003 0.000 0.337 38 W C -0.445 175.921 176.519 -0.254 0.000 1.077 38 W CA -0.584 56.648 57.345 -0.189 0.000 1.226 38 W CB 2.269 31.651 29.460 -0.131 0.000 1.419 38 W HN 0.966 nan 8.180 nan 0.000 0.502 39 A N 1.776 124.459 122.820 -0.228 0.000 2.343 39 A HA 0.467 4.789 4.320 0.003 0.000 0.316 39 A C -1.356 176.089 177.584 -0.233 0.000 1.104 39 A CA -0.814 51.032 52.037 -0.319 0.000 0.768 39 A CB 0.467 19.105 19.000 -0.604 0.000 1.213 39 A HN 0.761 nan 8.150 nan 0.000 0.456 40 H N 1.378 120.367 119.070 -0.134 0.000 2.964 40 H HA 0.306 4.864 4.556 0.003 0.000 0.328 40 H C 0.949 176.306 175.328 0.048 0.000 1.030 40 H CA 1.830 57.838 56.048 -0.067 0.000 1.445 40 H CB 1.058 30.749 29.762 -0.118 0.000 1.449 40 H HN 0.575 nan 8.280 nan 0.000 0.581 41 T N 2.976 117.258 114.554 -0.453 0.000 2.989 41 T HA 0.245 4.597 4.350 0.003 0.000 0.250 41 T C -0.347 174.194 174.700 -0.265 0.000 0.981 41 T CA 0.526 62.546 62.100 -0.134 0.000 0.980 41 T CB 0.192 69.178 68.868 0.197 0.000 1.133 41 T HN 0.619 nan 8.240 nan 0.000 0.489 42 c N 0.085 118.383 118.600 -0.505 0.000 3.318 42 c HA 0.783 5.355 4.570 0.003 0.000 0.322 42 c C 0.799 174.877 174.090 -0.019 0.000 1.398 42 c CA -1.061 55.176 56.329 -0.153 0.000 1.339 42 c CB 1.211 43.663 42.510 -0.098 0.000 1.668 42 c HN 0.556 nan 8.230 nan 0.000 0.462 43 G N -0.163 108.737 108.800 0.167 0.000 2.557 43 G HA2 0.738 4.700 3.960 0.003 0.000 0.292 43 G HA3 0.738 4.700 3.960 0.003 0.000 0.292 43 G C -0.191 174.776 174.900 0.112 0.000 1.237 43 G CA 0.310 45.551 45.100 0.236 0.000 0.978 43 G HN 1.417 nan 8.290 nan 0.000 0.498 44 G N -2.322 106.556 108.800 0.130 0.000 2.559 44 G HA2 0.531 4.493 3.960 0.003 0.000 0.291 44 G HA3 0.531 4.493 3.960 0.003 0.000 0.291 44 G C -1.378 173.580 174.900 0.097 0.000 1.424 44 G CA -0.397 44.753 45.100 0.083 0.000 0.786 44 G HN 0.677 nan 8.290 nan 0.000 0.485 45 T N 0.791 115.393 114.554 0.080 0.000 2.812 45 T HA 0.437 4.789 4.350 0.003 0.000 0.282 45 T C -0.473 174.289 174.700 0.103 0.000 0.990 45 T CA -0.345 61.809 62.100 0.091 0.000 0.960 45 T CB 1.581 70.484 68.868 0.058 0.000 0.948 45 T HN 0.539 nan 8.240 nan 0.000 0.438 46 L N 5.609 126.900 121.223 0.114 0.000 2.500 46 L HA 0.355 4.697 4.340 0.003 0.000 0.272 46 L C 0.896 177.832 176.870 0.110 0.000 1.149 46 L CA 0.389 55.296 54.840 0.111 0.000 0.897 46 L CB -0.118 42.001 42.059 0.101 0.000 1.178 46 L HN 0.784 nan 8.230 nan 0.000 0.473 47 I N 0.863 121.506 120.570 0.122 0.000 4.323 47 I HA 0.403 4.575 4.170 0.003 0.000 0.328 47 I C 0.458 176.637 176.117 0.103 0.000 1.310 47 I CA -0.193 61.166 61.300 0.099 0.000 1.186 47 I CB 0.038 38.080 38.000 0.070 0.000 1.130 47 I HN 0.393 nan 8.210 nan 0.000 0.411 48 R N 1.008 121.605 120.500 0.162 0.000 2.817 48 R HA 0.394 4.735 4.340 0.003 0.000 0.268 48 R C 0.091 176.477 176.300 0.144 0.000 1.027 48 R CA -0.620 55.581 56.100 0.168 0.000 0.928 48 R CB 0.864 31.333 30.300 0.281 0.000 1.228 48 R HN 0.059 nan 8.270 nan 0.000 0.469 49 Q N 0.836 120.699 119.800 0.105 0.000 2.291 49 Q HA -0.126 4.216 4.340 0.003 0.000 0.206 49 Q C 0.659 176.677 176.000 0.030 0.000 0.976 49 Q CA 1.563 57.403 55.803 0.061 0.000 0.875 49 Q CB 0.102 28.865 28.738 0.041 0.000 0.927 49 Q HN 0.428 nan 8.270 nan 0.000 0.450 50 N N -1.710 117.011 118.700 0.034 0.000 2.238 50 N HA 0.029 4.771 4.740 0.003 0.000 0.235 50 N C -1.334 174.012 175.510 -0.272 0.000 1.209 50 N CA -0.147 52.830 53.050 -0.122 0.000 0.879 50 N CB 0.088 38.459 38.487 -0.192 0.000 1.136 50 N HN 0.055 nan 8.380 nan 0.000 0.517 51 W N 0.194 121.489 121.300 -0.008 0.000 2.998 51 W HA 0.612 5.274 4.660 0.004 0.000 0.335 51 W C -0.946 175.574 176.519 0.001 0.000 1.110 51 W CA -0.748 56.591 57.345 -0.011 0.000 1.230 51 W CB 1.956 31.402 29.460 -0.024 0.000 1.405 51 W HN -0.323 nan 8.180 nan 0.000 0.493 52 V N 4.510 124.582 119.914 0.263 0.000 2.555 52 V HA 0.440 4.561 4.120 0.003 0.000 0.302 52 V C -0.163 176.038 176.094 0.178 0.000 1.038 52 V CA -1.141 61.262 62.300 0.171 0.000 0.887 52 V CB 1.786 33.668 31.823 0.099 0.000 0.991 52 V HN 0.610 nan 8.190 nan 0.000 0.434 53 M N 4.222 123.899 119.600 0.129 0.000 2.157 53 M HA 0.589 5.071 4.480 0.003 0.000 0.354 53 M C -0.310 176.022 176.300 0.055 0.000 1.170 53 M CA 0.481 55.842 55.300 0.101 0.000 1.060 53 M CB 1.304 33.953 32.600 0.082 0.000 1.615 53 M HN 0.842 nan 8.290 nan 0.000 0.460 54 T N 2.737 117.304 114.554 0.022 0.000 2.654 54 T HA 0.797 5.149 4.350 0.003 0.000 0.289 54 T C -1.488 173.135 174.700 -0.128 0.000 1.062 54 T CA -0.468 61.606 62.100 -0.043 0.000 1.041 54 T CB 1.413 70.257 68.868 -0.041 0.000 1.417 54 T HN 0.801 nan 8.240 nan 0.000 0.510 55 A N 0.583 123.266 122.820 -0.228 0.000 2.327 55 A HA 0.705 5.027 4.320 0.003 0.000 0.283 55 A C 1.528 178.832 177.584 -0.468 0.000 1.127 55 A CA 0.269 52.080 52.037 -0.377 0.000 0.810 55 A CB 0.200 18.890 19.000 -0.516 0.000 1.066 55 A HN 1.179 nan 8.150 nan 0.000 0.492 56 A N 1.303 123.744 122.820 -0.632 0.000 1.940 56 A HA -0.210 4.112 4.320 0.003 0.000 0.219 56 A C 1.836 179.019 177.584 -0.669 0.000 1.176 56 A CA 1.980 53.547 52.037 -0.782 0.000 0.631 56 A CB -1.107 17.005 19.000 -1.481 0.000 0.814 56 A HN 1.114 nan 8.150 nan 0.000 0.446 57 H N -1.863 116.798 119.070 -0.682 0.000 2.491 57 H HA -0.080 4.478 4.556 0.003 0.000 0.290 57 H C 1.885 177.185 175.328 -0.047 0.000 1.050 57 H CA 1.329 57.291 56.048 -0.144 0.000 1.309 57 H CB -0.770 29.035 29.762 0.071 0.000 1.392 57 H HN 0.426 nan 8.280 nan 0.000 0.554 58 c N 1.572 119.908 118.600 -0.440 0.000 2.419 58 c HA -0.046 4.526 4.570 0.003 0.000 0.281 58 c C 2.428 176.469 174.090 -0.081 0.000 1.336 58 c CA 0.999 57.183 56.329 -0.241 0.000 1.770 58 c CB -0.718 41.625 42.510 -0.279 0.000 1.929 58 c HN 0.695 nan 8.230 nan 0.000 0.509 59 V N -3.119 116.753 119.914 -0.070 0.000 3.121 59 V HA 0.267 4.389 4.120 0.003 0.000 0.344 59 V C 0.934 177.053 176.094 0.043 0.000 1.390 59 V CA 0.389 62.683 62.300 -0.009 0.000 1.177 59 V CB -0.548 31.270 31.823 -0.008 0.000 1.163 59 V HN 0.198 nan 8.190 nan 0.000 0.484 60 D N 1.736 122.189 120.400 0.089 0.000 2.117 60 D HA -0.053 4.588 4.640 0.003 0.000 0.197 60 D C 1.255 177.604 176.300 0.082 0.000 0.987 60 D CA 1.109 55.199 54.000 0.151 0.000 0.829 60 D CB 0.118 41.051 40.800 0.222 0.000 0.961 60 D HN 0.516 nan 8.370 nan 0.000 0.460 61 R N 1.255 121.775 120.500 0.035 0.000 2.539 61 R HA 0.113 4.455 4.340 0.003 0.000 0.275 61 R C 0.428 176.723 176.300 -0.008 0.000 1.077 61 R CA -0.159 55.936 56.100 -0.009 0.000 1.097 61 R CB 0.686 30.940 30.300 -0.077 0.000 1.018 61 R HN -0.021 nan 8.270 nan 0.000 0.483 62 E N 3.369 123.563 120.200 -0.010 0.000 2.452 62 E HA 0.066 4.418 4.350 0.003 0.000 0.293 62 E C -0.123 176.474 176.600 -0.005 0.000 1.535 62 E CA 0.113 56.515 56.400 0.003 0.000 1.816 62 E CB -0.205 29.499 29.700 0.006 0.000 1.494 62 E HN 0.331 nan 8.360 nan 0.000 0.464 63 L N -0.175 121.045 121.223 -0.005 0.000 2.400 63 L HA 0.363 4.705 4.340 0.003 0.000 0.264 63 L C 0.979 177.888 176.870 0.065 0.000 1.061 63 L CA -0.694 54.152 54.840 0.009 0.000 0.799 63 L CB 0.979 43.020 42.059 -0.030 0.000 1.240 63 L HN -0.075 nan 8.230 nan 0.000 0.461 64 T N 0.476 115.084 114.554 0.090 0.000 2.847 64 T HA 0.630 4.981 4.350 0.003 0.000 0.279 64 T C -0.320 174.545 174.700 0.275 0.000 0.984 64 T CA -0.506 61.677 62.100 0.139 0.000 0.988 64 T CB 1.134 70.052 68.868 0.083 0.000 1.040 64 T HN 0.731 nan 8.240 nan 0.000 0.528 65 R N -1.540 119.027 120.500 0.112 0.000 2.765 65 R HA 0.608 4.949 4.340 0.003 0.000 0.277 65 R C -2.416 173.817 176.300 -0.111 0.000 1.028 65 R CA -0.918 55.101 56.100 -0.135 0.000 0.860 65 R CB 0.500 30.450 30.300 -0.583 0.000 1.270 65 R HN 0.377 nan 8.270 nan 0.000 0.484 66 V N 1.536 121.378 119.914 -0.120 0.000 2.581 66 V HA 0.538 4.660 4.120 0.003 0.000 0.303 66 V C -0.560 175.453 176.094 -0.136 0.000 1.041 66 V CA -0.744 61.502 62.300 -0.090 0.000 0.907 66 V CB 1.965 33.759 31.823 -0.049 0.000 0.994 66 V HN 0.537 nan 8.190 nan 0.000 0.442 67 V N 5.313 125.143 119.914 -0.140 0.000 2.378 67 V HA 0.501 4.623 4.120 0.003 0.000 0.288 67 V C -0.029 175.981 176.094 -0.140 0.000 1.016 67 V CA -0.637 61.519 62.300 -0.240 0.000 0.840 67 V CB 1.560 33.201 31.823 -0.303 0.000 0.994 67 V HN 0.731 nan 8.190 nan 0.000 0.431 68 V N 1.813 121.640 119.914 -0.145 0.000 2.837 68 V HA 0.967 5.089 4.120 0.003 0.000 0.310 68 V C 1.083 177.139 176.094 -0.063 0.000 1.059 68 V CA 0.195 62.470 62.300 -0.041 0.000 1.004 68 V CB 1.064 32.880 31.823 -0.012 0.000 1.045 68 V HN 1.571 nan 8.190 nan 0.000 0.465 69 G N 1.280 110.110 108.800 0.050 0.000 2.225 69 G HA2 -0.265 3.697 3.960 0.003 0.000 0.267 69 G HA3 -0.265 3.697 3.960 0.003 0.000 0.267 69 G C -0.032 174.877 174.900 0.015 0.000 1.024 69 G CA 0.706 45.838 45.100 0.053 0.000 0.784 69 G HN 1.424 nan 8.290 nan 0.000 0.507 70 E N -0.942 119.314 120.200 0.093 0.000 2.227 70 E HA 0.641 4.993 4.350 0.003 0.000 0.282 70 E C 0.789 177.636 176.600 0.411 0.000 1.015 70 E CA -0.675 55.796 56.400 0.119 0.000 0.823 70 E CB 0.767 30.441 29.700 -0.044 0.000 1.081 70 E HN 0.402 nan 8.360 nan 0.000 0.396 71 H N 2.986 122.205 119.070 0.248 0.000 2.408 71 H HA 0.345 4.903 4.556 0.003 0.000 0.271 71 H C -0.466 175.119 175.328 0.428 0.000 0.957 71 H CA 0.097 56.351 56.048 0.342 0.000 1.170 71 H CB 0.607 30.463 29.762 0.157 0.000 1.458 71 H HN 0.382 nan 8.280 nan 0.000 0.491 72 N N 1.015 119.821 118.700 0.177 0.000 2.443 72 N HA 0.109 4.851 4.740 0.003 0.000 0.269 72 N C 0.466 175.962 175.510 -0.024 0.000 0.985 72 N CA -0.130 52.970 53.050 0.083 0.000 0.921 72 N CB 1.320 39.873 38.487 0.110 0.000 1.195 72 N HN 0.345 nan 8.380 nan 0.000 0.492 73 L N 2.896 124.029 121.223 -0.149 0.000 2.275 73 L HA -0.065 4.277 4.340 0.003 0.000 0.215 73 L C 0.648 177.459 176.870 -0.098 0.000 1.119 73 L CA 1.078 55.765 54.840 -0.255 0.000 0.790 73 L CB -0.070 41.764 42.059 -0.375 0.000 0.919 73 L HN 0.502 nan 8.230 nan 0.000 0.443 74 N N -1.555 117.121 118.700 -0.040 0.000 2.205 74 N HA 0.113 4.855 4.740 0.003 0.000 0.201 74 N C -0.427 175.088 175.510 0.009 0.000 1.128 74 N CA 0.009 53.053 53.050 -0.010 0.000 0.867 74 N CB 0.667 39.154 38.487 -0.000 0.000 0.996 74 N HN 0.279 nan 8.380 nan 0.000 0.503 75 Q N -0.209 119.602 119.800 0.018 0.000 2.416 75 Q HA 0.266 4.608 4.340 0.003 0.000 0.281 75 Q C -1.457 174.565 176.000 0.037 0.000 1.067 75 Q CA -0.966 54.855 55.803 0.030 0.000 0.809 75 Q CB 1.637 30.400 28.738 0.042 0.000 1.418 75 Q HN -0.003 nan 8.270 nan 0.000 0.411 76 N N 1.365 120.084 118.700 0.033 0.000 2.438 76 N HA -0.022 4.720 4.740 0.003 0.000 0.267 76 N C -0.248 175.275 175.510 0.021 0.000 1.222 76 N CA 0.632 53.702 53.050 0.034 0.000 0.930 76 N CB 0.580 39.082 38.487 0.025 0.000 1.083 76 N HN 0.503 nan 8.380 nan 0.000 0.476 77 D N 2.836 123.243 120.400 0.011 0.000 2.305 77 D HA 0.075 4.717 4.640 0.003 0.000 0.206 77 D C 1.045 177.293 176.300 -0.086 0.000 0.974 77 D CA 0.920 54.904 54.000 -0.027 0.000 0.871 77 D CB 0.043 40.827 40.800 -0.027 0.000 0.947 77 D HN 0.805 nan 8.370 nan 0.000 0.516 78 G N 1.097 109.858 108.800 -0.065 0.000 2.162 78 G HA2 -0.303 3.659 3.960 0.003 0.000 0.260 78 G HA3 -0.303 3.659 3.960 0.003 0.000 0.260 78 G C 1.029 175.850 174.900 -0.131 0.000 0.976 78 G CA 1.209 46.264 45.100 -0.076 0.000 0.655 78 G HN 0.441 nan 8.290 nan 0.000 0.533 79 T N -2.774 111.666 114.554 -0.190 0.000 3.087 79 T HA 0.463 4.815 4.350 0.003 0.000 0.283 79 T C 0.400 174.996 174.700 -0.173 0.000 0.956 79 T CA 0.565 62.512 62.100 -0.255 0.000 0.894 79 T CB 0.873 69.372 68.868 -0.616 0.000 1.160 79 T HN 0.313 nan 8.240 nan 0.000 0.532 80 E N 2.010 122.101 120.200 -0.180 0.000 2.383 80 E HA 0.477 4.829 4.350 0.003 0.000 0.264 80 E C -0.351 176.049 176.600 -0.334 0.000 1.050 80 E CA 0.034 56.237 56.400 -0.329 0.000 0.896 80 E CB 0.545 29.917 29.700 -0.548 0.000 0.982 80 E HN 0.462 nan 8.360 nan 0.000 0.424 81 Q N 1.526 121.085 119.800 -0.402 0.000 2.321 81 Q HA 0.380 4.722 4.340 0.003 0.000 0.270 81 Q C -1.342 174.399 176.000 -0.432 0.000 1.032 81 Q CA -0.618 55.012 55.803 -0.288 0.000 0.784 81 Q CB 1.514 30.177 28.738 -0.124 0.000 1.264 81 Q HN 0.498 nan 8.270 nan 0.000 0.448 82 Y N 0.827 121.055 120.300 -0.120 0.000 2.331 82 Y HA 0.583 5.134 4.550 0.003 0.000 0.338 82 Y C -0.223 175.574 175.900 -0.173 0.000 0.992 82 Y CA -0.883 57.103 58.100 -0.189 0.000 1.121 82 Y CB 1.413 39.724 38.460 -0.248 0.000 1.184 82 Y HN 0.271 nan 8.280 nan 0.000 0.469 83 V N 2.523 122.394 119.914 -0.072 0.000 2.733 83 V HA 0.581 4.702 4.120 0.003 0.000 0.306 83 V C 0.312 176.348 176.094 -0.096 0.000 1.084 83 V CA -1.176 61.080 62.300 -0.074 0.000 0.905 83 V CB 1.889 33.669 31.823 -0.071 0.000 1.010 83 V HN 0.966 nan 8.190 nan 0.000 0.424 84 G N 2.454 111.212 108.800 -0.070 0.000 2.544 84 G HA2 0.418 4.379 3.960 0.003 0.000 0.242 84 G HA3 0.418 4.379 3.960 0.003 0.000 0.242 84 G C -0.323 174.549 174.900 -0.048 0.000 1.247 84 G CA -0.248 44.826 45.100 -0.044 0.000 0.840 84 G HN 0.606 nan 8.290 nan 0.000 0.578 85 V N 1.722 121.623 119.914 -0.021 0.000 2.432 85 V HA 0.121 4.243 4.120 0.003 0.000 0.271 85 V C 1.171 177.243 176.094 -0.037 0.000 1.046 85 V CA 0.053 62.332 62.300 -0.035 0.000 0.945 85 V CB 1.162 32.984 31.823 -0.001 0.000 0.992 85 V HN 1.009 nan 8.190 nan 0.000 0.471 86 Q N 4.328 124.077 119.800 -0.086 0.000 2.349 86 Q HA 0.195 4.537 4.340 0.003 0.000 0.209 86 Q C 0.714 176.670 176.000 -0.074 0.000 0.920 86 Q CA 0.683 56.438 55.803 -0.081 0.000 0.901 86 Q CB 0.563 29.228 28.738 -0.122 0.000 1.021 86 Q HN 0.678 nan 8.270 nan 0.000 0.519 87 K N 0.378 120.717 120.400 -0.101 0.000 2.543 87 K HA 0.428 4.750 4.320 0.003 0.000 0.255 87 K C -1.766 174.823 176.600 -0.018 0.000 0.934 87 K CA -0.487 55.766 56.287 -0.057 0.000 0.810 87 K CB 1.611 34.068 32.500 -0.072 0.000 1.315 87 K HN 0.064 nan 8.250 nan 0.000 0.433 88 I N 3.881 124.476 120.570 0.042 0.000 2.389 88 I HA 0.319 4.491 4.170 0.003 0.000 0.288 88 I C -0.826 175.367 176.117 0.127 0.000 0.999 88 I CA -1.160 60.191 61.300 0.085 0.000 1.129 88 I CB 2.005 40.046 38.000 0.068 0.000 1.288 88 I HN 0.208 nan 8.210 nan 0.000 0.444 89 V N 7.338 127.365 119.914 0.188 0.000 2.325 89 V HA 0.306 4.428 4.120 0.003 0.000 0.280 89 V C 0.100 176.365 176.094 0.285 0.000 1.016 89 V CA -0.648 61.777 62.300 0.208 0.000 0.818 89 V CB 1.619 33.552 31.823 0.183 0.000 1.019 89 V HN 0.396 nan 8.190 nan 0.000 0.434 90 V N 3.806 123.859 119.914 0.231 0.000 2.686 90 V HA 0.281 4.403 4.120 0.003 0.000 0.295 90 V C 0.633 176.870 176.094 0.237 0.000 1.057 90 V CA -0.693 61.725 62.300 0.197 0.000 1.012 90 V CB 1.298 33.206 31.823 0.143 0.000 1.006 90 V HN 0.816 nan 8.190 nan 0.000 0.477 91 H N 7.257 126.309 119.070 -0.030 0.000 3.034 91 H HA 0.030 4.587 4.556 0.002 0.000 0.324 91 H C -1.601 173.686 175.328 -0.069 0.000 1.015 91 H CA -1.035 54.836 56.048 -0.295 0.000 1.429 91 H CB 1.621 30.995 29.762 -0.645 0.000 1.429 91 H HN 0.386 nan 8.280 nan 0.000 0.585 92 P HA -0.109 nan 4.420 nan 0.000 0.230 92 P C 0.327 177.740 177.300 0.188 0.000 1.158 92 P CA 0.974 64.041 63.100 -0.056 0.000 0.769 92 P CB 0.107 31.724 31.700 -0.139 0.000 0.807 93 Y N -2.518 117.874 120.300 0.153 0.000 2.457 93 Y HA 0.146 4.697 4.550 0.002 0.000 0.263 93 Y C 1.291 177.162 175.900 -0.049 0.000 1.164 93 Y CA -1.898 56.095 58.100 -0.178 0.000 1.274 93 Y CB -1.215 36.719 38.460 -0.877 0.000 1.097 93 Y HN 0.068 nan 8.280 nan 0.000 0.523 94 W N 3.335 124.713 121.300 0.130 0.000 2.257 94 W HA 0.095 4.756 4.660 0.002 0.000 0.337 94 W C -0.524 176.056 176.519 0.101 0.000 1.321 94 W CA 0.382 57.809 57.345 0.137 0.000 1.267 94 W CB 0.628 30.152 29.460 0.106 0.000 1.187 94 W HN 0.061 nan 8.180 nan 0.000 0.565 95 N N 3.899 122.072 118.700 -0.878 0.000 2.480 95 N HA 0.046 4.788 4.740 0.003 0.000 0.289 95 N C 0.467 175.125 175.510 -1.420 0.000 1.073 95 N CA -0.201 52.322 53.050 -0.878 0.000 0.885 95 N CB 1.669 39.911 38.487 -0.409 0.000 1.421 95 N HN 0.466 nan 8.380 nan 0.000 0.503 96 T N 0.983 114.862 114.554 -1.125 0.000 2.849 96 T HA -0.079 4.273 4.350 0.003 0.000 0.270 96 T C 0.204 174.694 174.700 -0.349 0.000 1.066 96 T CA 1.399 63.146 62.100 -0.588 0.000 1.130 96 T CB -0.050 68.803 68.868 -0.025 0.000 0.864 96 T HN 0.496 nan 8.240 nan 0.000 0.481 97 D N 0.947 121.154 120.400 -0.322 0.000 2.342 97 D HA 0.212 4.854 4.640 0.003 0.000 0.221 97 D C 0.279 176.447 176.300 -0.220 0.000 1.101 97 D CA 0.106 53.983 54.000 -0.205 0.000 0.837 97 D CB 0.274 40.990 40.800 -0.141 0.000 0.938 97 D HN 0.436 nan 8.370 nan 0.000 0.508 98 D N -1.501 118.711 120.400 -0.315 0.000 2.867 98 D HA 0.550 5.192 4.640 0.003 0.000 0.308 98 D C 0.212 176.359 176.300 -0.255 0.000 1.202 98 D CA 0.228 54.082 54.000 -0.243 0.000 1.035 98 D CB 1.252 41.937 40.800 -0.192 0.000 1.427 98 D HN -0.136 nan 8.370 nan 0.000 0.570 99 A N -1.293 121.518 122.820 -0.014 0.000 3.624 99 A HA 0.286 4.608 4.320 0.003 0.000 0.225 99 A C 1.480 179.068 177.584 0.007 0.000 0.899 99 A CA 1.333 53.396 52.037 0.043 0.000 1.848 99 A CB -2.263 16.798 19.000 0.103 0.000 0.804 99 A HN 2.015 nan 8.150 nan 0.000 0.720 100 G N -2.457 106.371 108.800 0.046 0.000 2.512 100 G HA2 0.228 4.190 3.960 0.003 0.000 0.210 100 G HA3 0.228 4.190 3.960 0.003 0.000 0.210 100 G C 0.376 175.340 174.900 0.108 0.000 1.295 100 G CA 0.648 45.715 45.100 -0.055 0.000 0.934 100 G HN 1.927 nan 8.290 nan 0.000 0.554 101 Y N -1.473 118.883 120.300 0.093 0.000 4.409 101 Y HA -0.158 4.393 4.550 0.003 0.000 0.228 101 Y C 0.855 176.684 175.900 -0.118 0.000 1.108 101 Y CA 0.967 58.993 58.100 -0.123 0.000 1.955 101 Y CB -1.851 36.570 38.460 -0.065 0.000 1.615 101 Y HN 0.739 nan 8.280 nan 0.000 0.665 102 D N 1.686 122.042 120.400 -0.073 0.000 2.551 102 D HA 0.462 5.104 4.640 0.003 0.000 0.223 102 D C -0.051 175.973 176.300 -0.461 0.000 1.144 102 D CA 0.445 54.211 54.000 -0.389 0.000 1.025 102 D CB -0.345 40.358 40.800 -0.163 0.000 1.085 102 D HN 0.475 nan 8.370 nan 0.000 0.506 103 I N 0.795 121.056 120.570 -0.515 0.000 2.841 103 I HA 0.634 4.806 4.170 0.003 0.000 0.298 103 I C -1.879 174.077 176.117 -0.268 0.000 1.304 103 I CA -0.582 60.467 61.300 -0.419 0.000 1.019 103 I CB 1.751 39.388 38.000 -0.605 0.000 1.282 103 I HN 0.233 nan 8.210 nan 0.000 0.432 104 A N 7.060 129.850 122.820 -0.049 0.000 2.594 104 A HA 0.799 5.121 4.320 0.003 0.000 0.295 104 A C -2.120 175.610 177.584 0.243 0.000 1.071 104 A CA -0.545 51.582 52.037 0.151 0.000 0.685 104 A CB 1.771 20.777 19.000 0.010 0.000 1.285 104 A HN 0.598 nan 8.150 nan 0.000 0.405 105 L N 1.466 122.881 121.223 0.319 0.000 2.329 105 L HA 0.594 4.936 4.340 0.003 0.000 0.279 105 L C -1.013 176.064 176.870 0.345 0.000 1.014 105 L CA -0.582 54.439 54.840 0.302 0.000 0.814 105 L CB 1.665 43.838 42.059 0.190 0.000 1.257 105 L HN 0.603 nan 8.230 nan 0.000 0.424 106 L N 3.446 124.853 121.223 0.306 0.000 2.305 106 L HA 0.545 4.887 4.340 0.003 0.000 0.284 106 L C -0.105 176.713 176.870 -0.087 0.000 1.013 106 L CA -0.505 54.403 54.840 0.114 0.000 0.819 106 L CB 1.710 43.799 42.059 0.051 0.000 1.227 106 L HN 0.572 nan 8.230 nan 0.000 0.417 107 R N 3.607 123.810 120.500 -0.494 0.000 2.265 107 R HA 0.548 4.889 4.340 0.003 0.000 0.314 107 R C -0.750 175.251 176.300 -0.498 0.000 1.053 107 R CA -0.486 54.995 56.100 -1.031 0.000 0.931 107 R CB 0.744 30.235 30.300 -1.348 0.000 1.024 107 R HN 0.598 nan 8.270 nan 0.000 0.457 108 L N 3.515 124.481 121.223 -0.428 0.000 2.399 108 L HA 0.295 4.636 4.340 0.003 0.000 0.266 108 L C 1.426 178.174 176.870 -0.203 0.000 1.114 108 L CA -0.382 54.319 54.840 -0.233 0.000 0.804 108 L CB 1.328 43.288 42.059 -0.165 0.000 1.146 108 L HN 0.821 nan 8.230 nan 0.000 0.451 109 A N 1.526 124.269 122.820 -0.129 0.000 2.015 109 A HA -0.033 4.289 4.320 0.003 0.000 0.219 109 A C 0.734 178.267 177.584 -0.084 0.000 1.163 109 A CA 1.132 53.111 52.037 -0.097 0.000 0.646 109 A CB -0.082 18.882 19.000 -0.060 0.000 0.806 109 A HN 0.773 nan 8.150 nan 0.000 0.448 110 Q N -1.413 118.339 119.800 -0.081 0.000 2.451 110 Q HA 0.567 4.909 4.340 0.003 0.000 0.281 110 Q C -0.879 175.081 176.000 -0.067 0.000 1.099 110 Q CA -0.346 55.420 55.803 -0.062 0.000 0.806 110 Q CB 1.991 30.704 28.738 -0.041 0.000 1.419 110 Q HN 0.140 nan 8.270 nan 0.000 0.427 111 S N 0.700 116.372 115.700 -0.047 0.000 2.474 111 S HA 0.381 4.853 4.470 0.003 0.000 0.276 111 S C -0.081 174.507 174.600 -0.019 0.000 1.227 111 S CA -0.721 57.460 58.200 -0.031 0.000 1.050 111 S CB 0.208 63.399 63.200 -0.014 0.000 0.939 111 S HN 0.447 nan 8.310 nan 0.000 0.490 112 V N 2.641 122.547 119.914 -0.014 0.000 3.003 112 V HA 0.477 4.599 4.120 0.003 0.000 0.305 112 V C 0.357 176.453 176.094 0.004 0.000 1.078 112 V CA -0.507 61.787 62.300 -0.009 0.000 1.083 112 V CB 0.534 32.351 31.823 -0.010 0.000 1.039 112 V HN 0.680 nan 8.190 nan 0.000 0.481 113 T N 5.541 120.099 114.554 0.006 0.000 2.806 113 T HA 0.540 4.892 4.350 0.003 0.000 0.290 113 T C -0.021 174.693 174.700 0.023 0.000 0.966 113 T CA -0.260 61.848 62.100 0.014 0.000 1.060 113 T CB 0.604 69.480 68.868 0.012 0.000 0.927 113 T HN 0.598 nan 8.240 nan 0.000 0.485 114 L N 4.481 125.717 121.223 0.023 0.000 2.350 114 L HA 0.549 4.890 4.340 0.003 0.000 0.275 114 L C 0.477 177.359 176.870 0.021 0.000 1.099 114 L CA -0.624 54.231 54.840 0.025 0.000 0.808 114 L CB 0.492 42.563 42.059 0.020 0.000 1.149 114 L HN 0.825 nan 8.230 nan 0.000 0.442 115 N N -1.368 117.342 118.700 0.017 0.000 3.387 115 N HA 0.067 4.809 4.740 0.003 0.000 0.294 115 N C 0.132 175.592 175.510 -0.085 0.000 1.519 115 N CA -0.217 52.828 53.050 -0.009 0.000 0.875 115 N CB 0.402 38.919 38.487 0.049 0.000 1.657 115 N HN 0.321 nan 8.380 nan 0.000 0.527 116 S N -1.996 113.565 115.700 -0.232 0.000 2.507 116 S HA -0.078 4.394 4.470 0.003 0.000 0.235 116 S C 0.443 174.743 174.600 -0.499 0.000 0.988 116 S CA 0.698 58.654 58.200 -0.408 0.000 0.944 116 S CB -0.818 62.049 63.200 -0.555 0.000 0.762 116 S HN 0.550 nan 8.310 nan 0.000 0.526 117 Y N 0.737 121.029 120.300 -0.014 0.000 2.449 117 Y HA 0.510 5.062 4.550 0.003 0.000 0.254 117 Y C 0.270 176.184 175.900 0.023 0.000 1.140 117 Y CA -0.576 57.526 58.100 0.002 0.000 1.272 117 Y CB 0.586 39.047 38.460 0.002 0.000 1.114 117 Y HN 0.118 nan 8.280 nan 0.000 0.525 118 V N 1.800 121.782 119.914 0.113 0.000 2.498 118 V HA 0.397 4.519 4.120 0.003 0.000 0.283 118 V C -0.797 175.330 176.094 0.056 0.000 1.015 118 V CA -0.759 61.596 62.300 0.092 0.000 0.867 118 V CB 1.294 33.166 31.823 0.082 0.000 1.025 118 V HN -0.026 nan 8.190 nan 0.000 0.441 119 Q N 3.002 122.841 119.800 0.063 0.000 2.456 119 Q HA 0.620 4.962 4.340 0.003 0.000 0.284 119 Q C -0.885 175.160 176.000 0.076 0.000 1.061 119 Q CA -0.780 55.055 55.803 0.053 0.000 0.799 119 Q CB 3.321 32.080 28.738 0.036 0.000 1.445 119 Q HN 0.612 nan 8.270 nan 0.000 0.411 120 L N 0.881 122.145 121.223 0.069 0.000 2.416 120 L HA 0.346 4.688 4.340 0.003 0.000 0.272 120 L C 1.043 177.970 176.870 0.094 0.000 1.161 120 L CA -0.290 54.597 54.840 0.079 0.000 0.845 120 L CB 0.231 42.330 42.059 0.065 0.000 1.119 120 L HN 0.642 nan 8.230 nan 0.000 0.464 121 G N 2.594 111.459 108.800 0.108 0.000 2.403 121 G HA2 0.401 4.363 3.960 0.003 0.000 0.259 121 G HA3 0.401 4.363 3.960 0.003 0.000 0.259 121 G C -0.293 174.666 174.900 0.098 0.000 1.244 121 G CA -0.413 44.763 45.100 0.128 0.000 0.849 121 G HN 0.341 nan 8.290 nan 0.000 0.532 122 V N 3.356 123.337 119.914 0.112 0.000 2.465 122 V HA 0.310 4.432 4.120 0.003 0.000 0.279 122 V C 0.553 176.679 176.094 0.054 0.000 1.045 122 V CA -0.411 61.936 62.300 0.078 0.000 0.938 122 V CB 1.101 32.974 31.823 0.084 0.000 0.986 122 V HN 0.496 nan 8.190 nan 0.000 0.467 123 L N 6.231 127.462 121.223 0.013 0.000 2.360 123 L HA 0.539 4.880 4.340 0.003 0.000 0.271 123 L C -2.118 174.701 176.870 -0.085 0.000 1.057 123 L CA -1.859 52.958 54.840 -0.038 0.000 0.803 123 L CB 1.459 43.504 42.059 -0.023 0.000 1.207 123 L HN 0.436 nan 8.230 nan 0.000 0.445 124 P HA 0.168 nan 4.420 nan 0.000 0.272 124 P C -0.740 176.500 177.300 -0.100 0.000 1.240 124 P CA -0.614 62.356 63.100 -0.218 0.000 0.791 124 P CB 0.421 31.806 31.700 -0.525 0.000 0.978 125 R N 0.488 120.956 120.500 -0.054 0.000 2.679 125 R HA 0.276 4.618 4.340 0.003 0.000 0.268 125 R C 0.331 176.614 176.300 -0.028 0.000 1.044 125 R CA -0.115 55.969 56.100 -0.027 0.000 1.105 125 R CB -0.278 30.016 30.300 -0.009 0.000 0.989 125 R HN 0.612 nan 8.270 nan 0.000 0.447 126 A N 1.100 123.909 122.820 -0.018 0.000 2.567 126 A HA 0.319 4.640 4.320 0.003 0.000 0.240 126 A C 1.382 178.956 177.584 -0.016 0.000 1.053 126 A CA 0.975 53.003 52.037 -0.015 0.000 0.755 126 A CB -0.366 18.628 19.000 -0.009 0.000 0.978 126 A HN 0.917 nan 8.150 nan 0.000 0.507 127 G N 1.955 110.742 108.800 -0.020 0.000 2.217 127 G HA2 -0.220 3.742 3.960 0.003 0.000 0.246 127 G HA3 -0.220 3.742 3.960 0.003 0.000 0.246 127 G C 0.492 175.389 174.900 -0.004 0.000 0.990 127 G CA 0.448 45.536 45.100 -0.019 0.000 0.627 127 G HN 1.280 nan 8.290 nan 0.000 0.522 128 T N 2.687 117.246 114.554 0.008 0.000 2.867 128 T HA 0.482 4.834 4.350 0.003 0.000 0.297 128 T C 0.381 175.123 174.700 0.069 0.000 0.989 128 T CA 0.440 62.566 62.100 0.044 0.000 1.159 128 T CB 0.982 69.894 68.868 0.073 0.000 0.928 128 T HN 0.280 nan 8.240 nan 0.000 0.538 129 I N 4.099 124.701 120.570 0.053 0.000 2.465 129 I HA 0.351 4.523 4.170 0.003 0.000 0.291 129 I C 0.149 176.283 176.117 0.029 0.000 1.014 129 I CA -0.858 60.468 61.300 0.044 0.000 1.093 129 I CB 1.568 39.576 38.000 0.013 0.000 1.267 129 I HN 0.489 nan 8.210 nan 0.000 0.431 130 L N 4.503 125.729 121.223 0.005 0.000 2.371 130 L HA 0.446 4.788 4.340 0.003 0.000 0.272 130 L C 1.013 177.860 176.870 -0.038 0.000 1.124 130 L CA -0.406 54.402 54.840 -0.052 0.000 0.816 130 L CB 1.031 43.006 42.059 -0.140 0.000 1.129 130 L HN 0.724 nan 8.230 nan 0.000 0.448 131 A N 2.836 125.633 122.820 -0.039 0.000 2.507 131 A HA 0.005 4.327 4.320 0.003 0.000 0.235 131 A C 0.250 177.811 177.584 -0.038 0.000 1.070 131 A CA -0.240 51.779 52.037 -0.029 0.000 0.768 131 A CB -0.115 18.870 19.000 -0.025 0.000 1.011 131 A HN 0.814 nan 8.150 nan 0.000 0.502 132 N N 0.620 119.302 118.700 -0.029 0.000 2.353 132 N HA -0.053 4.689 4.740 0.003 0.000 0.248 132 N C 0.553 176.040 175.510 -0.038 0.000 1.240 132 N CA 1.575 54.603 53.050 -0.036 0.000 0.862 132 N CB -0.071 38.397 38.487 -0.033 0.000 1.086 132 N HN 0.773 nan 8.380 nan 0.000 0.453 133 N N 0.202 118.874 118.700 -0.047 0.000 2.776 133 N HA -0.210 4.532 4.740 0.003 0.000 0.250 133 N C -1.341 174.137 175.510 -0.052 0.000 1.112 133 N CA 0.939 53.964 53.050 -0.042 0.000 0.733 133 N CB -1.299 37.181 38.487 -0.011 0.000 1.097 133 N HN 0.437 nan 8.380 nan 0.000 0.558 134 S N 0.964 116.613 115.700 -0.084 0.000 2.576 134 S HA 0.340 4.812 4.470 0.003 0.000 0.276 134 S C -2.285 172.236 174.600 -0.132 0.000 1.339 134 S CA -0.640 57.503 58.200 -0.096 0.000 1.039 134 S CB 1.057 64.178 63.200 -0.131 0.000 0.902 134 S HN 0.179 nan 8.310 nan 0.000 0.516 135 P HA 0.373 nan 4.420 nan 0.000 0.282 135 P C -1.046 176.196 177.300 -0.097 0.000 1.262 135 P CA -0.251 62.821 63.100 -0.046 0.000 0.773 135 P CB 0.067 31.877 31.700 0.182 0.000 0.879 136 c N 3.495 121.903 118.600 -0.320 0.000 3.090 136 c HA 0.540 5.112 4.570 0.003 0.000 0.305 136 c C -0.877 173.002 174.090 -0.352 0.000 1.292 136 c CA -0.515 55.712 56.329 -0.170 0.000 1.482 136 c CB 1.411 43.764 42.510 -0.261 0.000 1.897 136 c HN 0.495 nan 8.230 nan 0.000 0.469 137 Y N 0.905 121.195 120.300 -0.016 0.000 2.376 137 Y HA 0.621 5.173 4.550 0.003 0.000 0.340 137 Y C 0.229 176.010 175.900 -0.198 0.000 0.965 137 Y CA -0.480 57.562 58.100 -0.097 0.000 1.078 137 Y CB 1.196 39.560 38.460 -0.161 0.000 1.193 137 Y HN 0.630 nan 8.280 nan 0.000 0.452 138 I N 3.742 124.301 120.570 -0.017 0.000 2.472 138 I HA 0.388 4.560 4.170 0.003 0.000 0.290 138 I C -0.219 175.842 176.117 -0.093 0.000 1.016 138 I CA 0.003 61.284 61.300 -0.032 0.000 1.348 138 I CB 0.798 38.862 38.000 0.106 0.000 1.417 138 I HN 0.793 nan 8.210 nan 0.000 0.521 139 T N 2.820 117.274 114.554 -0.167 0.000 2.907 139 T HA 0.927 5.279 4.350 0.003 0.000 0.292 139 T C -0.366 174.222 174.700 -0.187 0.000 1.043 139 T CA -0.462 61.487 62.100 -0.252 0.000 1.003 139 T CB 1.909 70.508 68.868 -0.448 0.000 1.084 139 T HN 1.054 nan 8.240 nan 0.000 0.483 140 G N -0.114 108.512 108.800 -0.290 0.000 2.320 140 G HA2 0.333 4.295 3.960 0.003 0.000 0.297 140 G HA3 0.333 4.295 3.960 0.003 0.000 0.297 140 G C -1.039 173.656 174.900 -0.341 0.000 1.344 140 G CA -0.846 44.105 45.100 -0.248 0.000 0.851 140 G HN 0.679 nan 8.290 nan 0.000 0.567 141 W N 1.006 122.254 121.300 -0.086 0.000 3.239 141 W HA 0.360 5.021 4.660 0.003 0.000 0.368 141 W C 1.253 177.696 176.519 -0.126 0.000 1.154 141 W CA -0.051 57.168 57.345 -0.211 0.000 1.860 141 W CB 0.698 29.836 29.460 -0.538 0.000 1.094 141 W HN 0.828 nan 8.180 nan 0.000 0.643 142 G N 1.204 110.106 108.800 0.170 0.000 2.712 142 G HA2 0.248 4.210 3.960 0.003 0.000 0.258 142 G HA3 0.248 4.210 3.960 0.003 0.000 0.258 142 G C 0.126 175.094 174.900 0.114 0.000 1.241 142 G CA -0.630 44.572 45.100 0.170 0.000 0.923 142 G HN -0.053 nan 8.290 nan 0.000 0.548 143 L N -0.271 121.018 121.223 0.112 0.000 2.543 143 L HA 0.047 4.389 4.340 0.003 0.000 0.285 143 L C 2.066 178.977 176.870 0.067 0.000 1.236 143 L CA 0.478 55.370 54.840 0.086 0.000 0.871 143 L CB 0.481 42.589 42.059 0.081 0.000 1.121 143 L HN 0.787 nan 8.230 nan 0.000 0.501 144 T N -0.854 113.734 114.554 0.057 0.000 3.081 144 T HA 0.201 4.553 4.350 0.003 0.000 0.250 144 T C 0.791 175.517 174.700 0.044 0.000 1.100 144 T CA 0.015 62.144 62.100 0.047 0.000 1.038 144 T CB 0.229 69.122 68.868 0.042 0.000 0.962 144 T HN 0.607 nan 8.240 nan 0.000 0.516 148 N N 0.200 118.926 118.700 0.043 0.000 2.714 148 N HA -0.190 4.552 4.740 0.003 0.000 0.250 148 N C 0.737 176.272 175.510 0.042 0.000 1.117 148 N CA 0.996 54.071 53.050 0.041 0.000 0.719 148 N CB -0.519 37.987 38.487 0.033 0.000 1.081 148 N HN 0.820 nan 8.380 nan 0.000 0.557 149 G N -0.087 108.741 108.800 0.047 0.000 2.882 149 G HA2 0.526 4.488 3.960 0.003 0.000 0.164 149 G HA3 0.526 4.488 3.960 0.003 0.000 0.164 149 G C -0.293 174.640 174.900 0.054 0.000 1.429 149 G CA -0.089 45.039 45.100 0.047 0.000 1.059 149 G HN 0.291 nan 8.290 nan 0.000 0.581 150 Q N -1.027 118.807 119.800 0.055 0.000 2.433 150 Q HA 0.616 4.958 4.340 0.003 0.000 0.279 150 Q C -0.828 175.215 176.000 0.070 0.000 1.105 150 Q CA -0.909 54.930 55.803 0.061 0.000 0.815 150 Q CB 1.912 30.680 28.738 0.051 0.000 1.403 150 Q HN 0.359 nan 8.270 nan 0.000 0.435 151 L N 1.540 122.812 121.223 0.081 0.000 2.506 151 L HA 0.218 4.560 4.340 0.003 0.000 0.281 151 L C 0.542 177.457 176.870 0.075 0.000 1.228 151 L CA -0.098 54.795 54.840 0.089 0.000 0.850 151 L CB 0.209 42.319 42.059 0.085 0.000 1.110 151 L HN 0.867 nan 8.230 nan 0.000 0.496 152 A N 2.801 125.675 122.820 0.090 0.000 2.425 152 A HA 0.116 4.438 4.320 0.003 0.000 0.242 152 A C 0.870 178.533 177.584 0.132 0.000 1.077 152 A CA -0.096 51.997 52.037 0.093 0.000 0.781 152 A CB 0.473 19.513 19.000 0.066 0.000 1.020 152 A HN 0.907 nan 8.150 nan 0.000 0.494 153 Q N -0.009 119.851 119.800 0.100 0.000 2.061 153 Q HA -0.013 4.329 4.340 0.003 0.000 0.195 153 Q C 0.752 176.849 176.000 0.162 0.000 0.967 153 Q CA 1.503 57.361 55.803 0.093 0.000 0.829 153 Q CB -0.289 28.480 28.738 0.052 0.000 0.900 153 Q HN 0.950 nan 8.270 nan 0.000 0.450 154 T N -0.814 113.784 114.554 0.072 0.000 2.907 154 T HA 0.416 4.768 4.350 0.003 0.000 0.284 154 T C -0.069 174.473 174.700 -0.263 0.000 1.004 154 T CA -0.877 61.153 62.100 -0.117 0.000 1.063 154 T CB 1.294 70.076 68.868 -0.143 0.000 0.992 154 T HN 0.016 nan 8.240 nan 0.000 0.483 155 L N 2.683 123.548 121.223 -0.597 0.000 2.540 155 L HA 0.210 4.552 4.340 0.003 0.000 0.276 155 L C 0.097 176.717 176.870 -0.417 0.000 1.212 155 L CA 0.696 54.990 54.840 -0.910 0.000 0.893 155 L CB -0.025 41.576 42.059 -0.764 0.000 1.138 155 L HN 0.638 nan 8.230 nan 0.000 0.491 156 Q N 4.656 124.226 119.800 -0.384 0.000 2.257 156 Q HA 0.419 4.761 4.340 0.003 0.000 0.262 156 Q C -1.028 174.897 176.000 -0.125 0.000 0.997 156 Q CA -0.555 55.152 55.803 -0.159 0.000 0.873 156 Q CB 1.986 30.665 28.738 -0.098 0.000 1.312 156 Q HN 0.757 nan 8.270 nan 0.000 0.450 157 Q N -0.654 119.142 119.800 -0.006 0.000 2.394 157 Q HA 0.876 5.218 4.340 0.003 0.000 0.273 157 Q C -1.646 174.463 176.000 0.182 0.000 1.089 157 Q CA -1.112 54.723 55.803 0.053 0.000 0.812 157 Q CB 2.266 31.059 28.738 0.091 0.000 1.353 157 Q HN 0.532 nan 8.270 nan 0.000 0.438 158 A N 1.870 124.836 122.820 0.243 0.000 2.486 158 A HA 0.463 4.784 4.320 0.003 0.000 0.300 158 A C -2.079 175.618 177.584 0.189 0.000 1.048 158 A CA -0.669 51.512 52.037 0.240 0.000 0.696 158 A CB 1.282 20.356 19.000 0.123 0.000 1.278 158 A HN 0.731 nan 8.150 nan 0.000 0.405 159 Y N 2.708 122.972 120.300 -0.061 0.000 2.480 159 Y HA 0.534 5.086 4.550 0.003 0.000 0.341 159 Y C -0.689 175.095 175.900 -0.193 0.000 1.031 159 Y CA -0.109 57.741 58.100 -0.416 0.000 1.295 159 Y CB 0.297 38.549 38.460 -0.347 0.000 1.162 159 Y HN 0.480 nan 8.280 nan 0.000 0.523 160 L N 10.219 131.063 121.223 -0.632 0.000 2.442 160 L HA 0.376 4.718 4.340 0.003 0.000 0.261 160 L C -2.457 174.100 176.870 -0.521 0.000 1.000 160 L CA -2.123 52.481 54.840 -0.392 0.000 0.882 160 L CB 1.567 43.532 42.059 -0.156 0.000 1.207 160 L HN 0.515 nan 8.230 nan 0.000 0.443 161 P HA 0.107 nan 4.420 nan 0.000 0.274 161 P C 0.011 177.190 177.300 -0.202 0.000 1.231 161 P CA -0.172 62.696 63.100 -0.388 0.000 0.790 161 P CB 0.697 32.255 31.700 -0.236 0.000 0.951 162 T N -1.186 113.265 114.554 -0.172 0.000 2.900 162 T HA 0.280 4.632 4.350 0.003 0.000 0.307 162 T C 0.088 174.752 174.700 -0.060 0.000 1.065 162 T CA -0.439 61.595 62.100 -0.110 0.000 1.105 162 T CB 0.074 68.872 68.868 -0.116 0.000 0.979 162 T HN 0.149 nan 8.240 nan 0.000 0.544 163 V N 3.826 123.722 119.914 -0.030 0.000 2.376 163 V HA 0.312 4.434 4.120 0.003 0.000 0.287 163 V C 0.096 176.161 176.094 -0.048 0.000 1.015 163 V CA -1.083 61.190 62.300 -0.045 0.000 0.834 163 V CB 1.005 32.816 31.823 -0.019 0.000 1.001 163 V HN 1.153 nan 8.190 nan 0.000 0.428 164 D N 2.952 123.317 120.400 -0.057 0.000 2.363 164 D HA -0.083 4.559 4.640 0.003 0.000 0.240 164 D C 1.093 177.396 176.300 0.005 0.000 1.236 164 D CA -0.119 53.876 54.000 -0.009 0.000 0.927 164 D CB 0.648 41.447 40.800 -0.002 0.000 1.150 164 D HN 0.460 nan 8.370 nan 0.000 0.458 165 Y N 0.676 120.950 120.300 -0.043 0.000 2.165 165 Y HA -0.181 4.371 4.550 0.004 0.000 0.286 165 Y C 2.441 178.320 175.900 -0.035 0.000 1.155 165 Y CA 2.646 60.729 58.100 -0.028 0.000 1.164 165 Y CB -0.624 37.826 38.460 -0.017 0.000 0.978 165 Y HN 0.482 nan 8.280 nan 0.000 0.513 166 A N 0.226 123.015 122.820 -0.051 0.000 1.902 166 A HA -0.166 4.156 4.320 0.003 0.000 0.217 166 A C 2.274 179.720 177.584 -0.230 0.000 1.181 166 A CA 2.091 54.045 52.037 -0.138 0.000 0.623 166 A CB -1.039 17.953 19.000 -0.012 0.000 0.818 166 A HN 0.579 nan 8.150 nan 0.000 0.443 167 I N -1.470 118.954 120.570 -0.244 0.000 2.333 167 I HA -0.199 3.973 4.170 0.003 0.000 0.246 167 I C 2.586 178.386 176.117 -0.530 0.000 1.106 167 I CA 0.849 61.913 61.300 -0.393 0.000 1.411 167 I CB -0.375 37.353 38.000 -0.454 0.000 1.082 167 I HN 0.488 nan 8.210 nan 0.000 0.420 168 c N 1.044 119.421 118.600 -0.372 0.000 2.422 168 c HA -0.060 4.512 4.570 0.003 0.000 0.279 168 c C 2.153 176.225 174.090 -0.030 0.000 1.305 168 c CA 1.011 57.244 56.329 -0.160 0.000 1.757 168 c CB -1.124 41.376 42.510 -0.018 0.000 1.962 168 c HN 0.550 nan 8.230 nan 0.000 0.499 169 S N 0.479 116.022 115.700 -0.263 0.000 3.729 169 S HA 0.267 4.739 4.470 0.003 0.000 0.235 169 S C 0.477 175.007 174.600 -0.116 0.000 1.367 169 S CA 0.357 58.417 58.200 -0.233 0.000 0.907 169 S CB 0.158 62.960 63.200 -0.663 0.000 1.471 169 S HN 0.671 nan 8.310 nan 0.000 0.476 170 S N 1.935 117.674 115.700 0.065 0.000 2.677 170 S HA 0.234 4.706 4.470 0.003 0.000 0.246 170 S C 0.667 175.290 174.600 0.039 0.000 1.005 170 S CA -0.718 57.512 58.200 0.050 0.000 1.062 170 S CB -1.133 62.083 63.200 0.026 0.000 0.778 170 S HN 0.640 nan 8.310 nan 0.000 0.461 171 Y N 0.673 120.920 120.300 -0.087 0.000 1.328 171 Y HA -0.380 4.172 4.550 0.003 0.000 0.083 171 Y C 1.412 177.208 175.900 -0.172 0.000 0.595 171 Y CA 2.345 60.369 58.100 -0.126 0.000 0.247 171 Y CB -1.038 37.420 38.460 -0.002 0.000 0.528 171 Y HN 0.507 nan 8.280 nan 0.000 0.817 172 W N 0.250 121.662 121.300 0.187 0.000 3.177 172 W HA 0.374 5.036 4.660 0.004 0.000 0.309 172 W C 1.466 178.030 176.519 0.075 0.000 1.224 172 W CA 0.793 58.210 57.345 0.121 0.000 1.718 172 W CB -0.008 29.539 29.460 0.144 0.000 1.078 172 W HN 0.839 nan 8.180 nan 0.000 0.618 173 G N 1.364 110.304 108.800 0.234 0.000 2.582 173 G HA2 -0.465 3.497 3.960 0.003 0.000 0.288 173 G HA3 -0.465 3.497 3.960 0.003 0.000 0.288 173 G C 1.201 176.182 174.900 0.135 0.000 1.247 173 G CA 1.197 46.378 45.100 0.135 0.000 0.972 173 G HN 0.435 nan 8.290 nan 0.000 0.557 174 S N -1.440 114.329 115.700 0.114 0.000 2.469 174 S HA -0.049 4.423 4.470 0.003 0.000 0.238 174 S C 2.120 176.797 174.600 0.127 0.000 0.998 174 S CA 2.373 60.637 58.200 0.106 0.000 0.957 174 S CB -0.468 62.779 63.200 0.078 0.000 0.764 174 S HN 1.013 nan 8.310 nan 0.000 0.514 175 T N 1.716 116.374 114.554 0.173 0.000 2.867 175 T HA 0.095 4.447 4.350 0.003 0.000 0.268 175 T C 0.667 175.457 174.700 0.149 0.000 1.057 175 T CA 0.777 62.971 62.100 0.157 0.000 1.136 175 T CB -0.247 68.783 68.868 0.269 0.000 0.874 175 T HN 0.270 nan 8.240 nan 0.000 0.466 176 V N 2.949 122.967 119.914 0.175 0.000 2.498 176 V HA 0.261 4.382 4.120 0.003 0.000 0.279 176 V C 0.164 176.391 176.094 0.222 0.000 1.048 176 V CA -0.424 61.957 62.300 0.135 0.000 0.967 176 V CB 1.206 33.070 31.823 0.069 0.000 0.988 176 V HN 0.175 nan 8.190 nan 0.000 0.473 177 K N 3.165 123.684 120.400 0.199 0.000 2.185 177 K HA 0.351 4.672 4.320 0.003 0.000 0.240 177 K C 0.704 177.385 176.600 0.134 0.000 0.983 177 K CA -0.893 55.504 56.287 0.184 0.000 0.873 177 K CB 0.943 33.466 32.500 0.039 0.000 1.118 177 K HN 0.447 nan 8.250 nan 0.000 0.441 178 N N 0.441 119.069 118.700 -0.120 0.000 2.520 178 N HA -0.127 4.614 4.740 0.003 0.000 0.185 178 N C 0.796 176.235 175.510 -0.119 0.000 1.068 178 N CA 0.958 53.842 53.050 -0.276 0.000 0.911 178 N CB 0.121 38.307 38.487 -0.501 0.000 0.961 178 N HN 0.524 nan 8.380 nan 0.000 0.446 179 S N -1.272 114.375 115.700 -0.088 0.000 2.701 179 S HA 0.204 4.675 4.470 0.003 0.000 0.220 179 S C 0.454 175.069 174.600 0.025 0.000 0.954 179 S CA -0.231 57.931 58.200 -0.062 0.000 0.936 179 S CB -0.272 62.847 63.200 -0.134 0.000 0.777 179 S HN 0.144 nan 8.310 nan 0.000 0.518 180 M N 0.945 120.563 119.600 0.031 0.000 2.662 180 M HA 0.550 5.032 4.480 0.003 0.000 0.310 180 M C -1.303 175.033 176.300 0.060 0.000 1.204 180 M CA -0.832 54.493 55.300 0.042 0.000 0.891 180 M CB 2.477 35.079 32.600 0.005 0.000 1.732 180 M HN -0.132 nan 8.290 nan 0.000 0.467 181 V N 0.786 120.747 119.914 0.077 0.000 2.495 181 V HA 0.406 4.528 4.120 0.003 0.000 0.298 181 V C -0.744 175.429 176.094 0.131 0.000 1.031 181 V CA -0.804 61.545 62.300 0.081 0.000 0.871 181 V CB 1.612 33.454 31.823 0.032 0.000 0.988 181 V HN 0.951 nan 8.190 nan 0.000 0.432 182 c N 3.871 122.521 118.600 0.084 0.000 2.358 182 c HA 0.945 5.517 4.570 0.003 0.000 0.342 182 c C 0.542 174.708 174.090 0.127 0.000 1.234 182 c CA -0.454 55.942 56.329 0.112 0.000 1.969 182 c CB 0.554 43.119 42.510 0.092 0.000 2.346 182 c HN 1.054 nan 8.230 nan 0.000 0.525 183 A N 2.153 125.102 122.820 0.216 0.000 2.520 183 A HA 0.889 5.211 4.320 0.003 0.000 0.298 183 A C 0.088 177.749 177.584 0.128 0.000 1.051 183 A CA 0.489 52.589 52.037 0.106 0.000 0.690 183 A CB 0.895 19.876 19.000 -0.032 0.000 1.281 183 A HN 2.386 nan 8.150 nan 0.000 0.402 184 G N 1.045 109.872 108.800 0.045 0.000 2.603 184 G HA2 0.415 4.376 3.960 0.003 0.000 0.245 184 G HA3 0.415 4.376 3.960 0.003 0.000 0.245 184 G C 1.450 176.410 174.900 0.099 0.000 1.195 184 G CA 1.454 46.585 45.100 0.051 0.000 0.953 184 G HN 2.852 nan 8.290 nan 0.000 0.566 185 G N -0.139 108.724 108.800 0.104 0.000 2.136 185 G HA2 -0.045 3.917 3.960 0.003 0.000 0.242 185 G HA3 -0.045 3.917 3.960 0.003 0.000 0.242 185 G C 0.810 175.735 174.900 0.040 0.000 0.989 185 G CA 1.505 46.657 45.100 0.087 0.000 0.682 185 G HN 2.249 nan 8.290 nan 0.000 0.522 186 D N 0.002 120.427 120.400 0.042 0.000 2.349 186 D HA 0.341 4.983 4.640 0.003 0.000 0.224 186 D C 1.749 178.056 176.300 0.012 0.000 1.029 186 D CA 0.670 54.688 54.000 0.029 0.000 0.879 186 D CB -0.651 40.175 40.800 0.043 0.000 0.906 186 D HN 1.626 nan 8.370 nan 0.000 0.528 187 G N 0.931 109.734 108.800 0.005 0.000 2.137 187 G HA2 -0.352 3.610 3.960 0.003 0.000 0.237 187 G HA3 -0.352 3.610 3.960 0.003 0.000 0.237 187 G C 0.119 175.025 174.900 0.011 0.000 1.002 187 G CA -0.107 44.991 45.100 -0.004 0.000 0.702 187 G HN 0.471 nan 8.290 nan 0.000 0.515 188 R N -0.203 120.327 120.500 0.049 0.000 2.442 188 R HA 0.214 4.556 4.340 0.003 0.000 0.274 188 R C 0.581 176.915 176.300 0.057 0.000 0.944 188 R CA 1.623 57.758 56.100 0.058 0.000 1.097 188 R CB 0.151 30.492 30.300 0.069 0.000 0.847 188 R HN 0.619 nan 8.270 nan 0.000 0.430 189 S N -0.081 115.655 115.700 0.060 0.000 2.597 189 S HA 0.425 4.896 4.470 0.003 0.000 0.274 189 S C -0.463 174.173 174.600 0.061 0.000 1.132 189 S CA -0.319 57.919 58.200 0.063 0.000 0.835 189 S CB 1.246 64.479 63.200 0.056 0.000 1.092 189 S HN 0.780 nan 8.310 nan 0.000 0.457 190 G N 0.726 109.557 108.800 0.051 0.000 2.636 190 G HA2 0.515 4.477 3.960 0.003 0.000 0.246 190 G HA3 0.515 4.477 3.960 0.003 0.000 0.246 190 G C 0.029 174.952 174.900 0.038 0.000 1.216 190 G CA 0.226 45.345 45.100 0.032 0.000 0.854 190 G HN 1.013 nan 8.290 nan 0.000 0.572 191 c N -1.049 117.584 118.600 0.053 0.000 3.336 191 c HA 0.527 5.098 4.570 0.003 0.000 0.339 191 c C -0.580 173.567 174.090 0.095 0.000 1.468 191 c CA -0.722 55.649 56.329 0.070 0.000 1.287 191 c CB 1.075 43.627 42.510 0.069 0.000 1.682 191 c HN 0.824 nan 8.230 nan 0.000 0.451 192 Q N 0.711 120.574 119.800 0.105 0.000 2.315 192 Q HA 0.417 4.759 4.340 0.003 0.000 0.289 192 Q C 1.016 177.117 176.000 0.169 0.000 1.044 192 Q CA 2.125 58.007 55.803 0.131 0.000 0.920 192 Q CB 0.248 29.057 28.738 0.118 0.000 1.214 192 Q HN 1.502 nan 8.270 nan 0.000 0.392 193 G N 2.367 111.290 108.800 0.205 0.000 2.213 193 G HA2 -0.242 3.719 3.960 0.003 0.000 0.236 193 G HA3 -0.242 3.719 3.960 0.003 0.000 0.236 193 G C 0.495 175.603 174.900 0.347 0.000 0.991 193 G CA 0.189 45.468 45.100 0.298 0.000 0.629 193 G HN 0.641 nan 8.290 nan 0.000 0.517 194 D N 0.895 121.427 120.400 0.219 0.000 2.271 194 D HA 0.150 4.791 4.640 0.003 0.000 0.206 194 D C 1.501 177.877 176.300 0.125 0.000 0.967 194 D CA 0.806 54.909 54.000 0.172 0.000 0.867 194 D CB -0.043 40.818 40.800 0.101 0.000 0.960 194 D HN 0.366 nan 8.370 nan 0.000 0.509 195 S N -0.524 115.243 115.700 0.112 0.000 2.571 195 S HA 0.238 4.710 4.470 0.003 0.000 0.298 195 S C 1.570 176.156 174.600 -0.024 0.000 1.280 195 S CA 0.938 59.174 58.200 0.059 0.000 1.052 195 S CB 0.779 64.068 63.200 0.149 0.000 0.799 195 S HN 0.497 nan 8.310 nan 0.000 0.501 196 G N 2.051 110.806 108.800 -0.075 0.000 2.284 196 G HA2 -0.202 3.760 3.960 0.003 0.000 0.247 196 G HA3 -0.202 3.760 3.960 0.003 0.000 0.247 196 G C 0.451 175.347 174.900 -0.007 0.000 1.012 196 G CA 0.114 45.162 45.100 -0.086 0.000 0.618 196 G HN 1.134 nan 8.290 nan 0.000 0.521 197 G N 0.836 109.660 108.800 0.039 0.000 2.563 197 G HA2 0.651 4.612 3.960 0.003 0.000 0.283 197 G HA3 0.651 4.612 3.960 0.003 0.000 0.283 197 G C -2.093 172.806 174.900 -0.002 0.000 1.309 197 G CA -0.320 44.805 45.100 0.042 0.000 1.022 197 G HN 0.374 nan 8.290 nan 0.000 0.501 198 P HA 0.296 nan 4.420 nan 0.000 0.281 198 P C -1.079 175.997 177.300 -0.374 0.000 1.249 198 P CA -0.539 62.367 63.100 -0.323 0.000 0.810 198 P CB 1.937 33.220 31.700 -0.695 0.000 1.008 199 L N 3.728 124.698 121.223 -0.420 0.000 2.294 199 L HA 0.360 4.702 4.340 0.003 0.000 0.283 199 L C -0.274 176.371 176.870 -0.375 0.000 1.015 199 L CA -0.377 54.141 54.840 -0.537 0.000 0.831 199 L CB 0.114 41.569 42.059 -1.008 0.000 1.217 199 L HN 0.346 nan 8.230 nan 0.000 0.420 200 H N 4.466 123.442 119.070 -0.157 0.000 2.552 200 H HA 0.399 4.957 4.556 0.003 0.000 0.311 200 H C -0.834 174.641 175.328 0.244 0.000 1.071 200 H CA -0.548 55.538 56.048 0.064 0.000 1.307 200 H CB 1.158 30.868 29.762 -0.088 0.000 1.416 200 H HN 0.581 nan 8.280 nan 0.000 0.464 201 c N 4.071 122.902 118.600 0.385 0.000 2.455 201 c HA 0.225 4.797 4.570 0.003 0.000 0.320 201 c C 0.247 174.379 174.090 0.070 0.000 1.226 201 c CA -0.914 55.495 56.329 0.134 0.000 1.569 201 c CB 1.282 43.615 42.510 -0.294 0.000 2.200 201 c HN 0.629 nan 8.230 nan 0.000 0.491 202 L N 4.374 125.502 121.223 -0.158 0.000 2.261 202 L HA 0.695 5.037 4.340 0.003 0.000 0.289 202 L C -0.568 176.178 176.870 -0.206 0.000 1.059 202 L CA 0.502 55.073 54.840 -0.449 0.000 0.816 202 L CB 0.462 42.164 42.059 -0.595 0.000 1.191 202 L HN 0.567 nan 8.230 nan 0.000 0.431 203 V N 5.129 124.966 119.914 -0.130 0.000 2.638 203 V HA 0.423 4.545 4.120 0.003 0.000 0.306 203 V C -0.009 176.062 176.094 -0.038 0.000 1.052 203 V CA -1.035 61.229 62.300 -0.059 0.000 0.885 203 V CB 1.673 33.495 31.823 -0.002 0.000 0.999 203 V HN 0.771 nan 8.190 nan 0.000 0.424 204 N N 3.526 122.205 118.700 -0.034 0.000 2.716 204 N HA -0.230 4.511 4.740 0.003 0.000 0.250 204 N C 1.219 176.712 175.510 -0.028 0.000 1.033 204 N CA 1.605 54.642 53.050 -0.022 0.000 0.727 204 N CB -0.922 37.563 38.487 -0.004 0.000 0.950 204 N HN 1.654 nan 8.380 nan 0.000 0.541 205 G N -1.788 106.980 108.800 -0.055 0.000 2.179 205 G HA2 -0.318 3.644 3.960 0.003 0.000 0.260 205 G HA3 -0.318 3.644 3.960 0.003 0.000 0.260 205 G C -0.205 174.658 174.900 -0.063 0.000 0.977 205 G CA 0.580 45.646 45.100 -0.058 0.000 0.641 205 G HN 0.449 nan 8.290 nan 0.000 0.533 206 Q N -0.700 119.064 119.800 -0.060 0.000 2.353 206 Q HA 0.569 4.911 4.340 0.003 0.000 0.268 206 Q C -0.921 175.066 176.000 -0.020 0.000 1.045 206 Q CA -0.799 55.003 55.803 -0.003 0.000 0.811 206 Q CB 1.568 30.334 28.738 0.047 0.000 1.305 206 Q HN 0.290 nan 8.270 nan 0.000 0.447 207 Y N 0.455 120.840 120.300 0.141 0.000 2.319 207 Y HA 0.474 5.025 4.550 0.003 0.000 0.328 207 Y C 0.395 176.431 175.900 0.226 0.000 1.133 207 Y CA 0.036 58.270 58.100 0.224 0.000 1.265 207 Y CB 1.267 39.912 38.460 0.308 0.000 1.218 207 Y HN 0.615 nan 8.280 nan 0.000 0.508 208 A N 2.074 125.143 122.820 0.416 0.000 2.469 208 A HA 0.727 5.049 4.320 0.003 0.000 0.299 208 A C -1.485 176.301 177.584 0.336 0.000 1.098 208 A CA -0.820 51.404 52.037 0.311 0.000 0.737 208 A CB 1.048 20.157 19.000 0.182 0.000 1.312 208 A HN 0.448 nan 8.150 nan 0.000 0.414 209 V N 3.087 123.096 119.914 0.159 0.000 2.356 209 V HA 0.156 4.277 4.120 0.003 0.000 0.258 209 V C 0.830 176.913 176.094 -0.018 0.000 1.065 209 V CA 0.068 62.393 62.300 0.043 0.000 0.935 209 V CB -0.451 31.363 31.823 -0.015 0.000 1.061 209 V HN 0.995 nan 8.190 nan 0.000 0.484 210 H N 3.118 122.146 119.070 -0.070 0.000 2.562 210 H HA 0.239 4.797 4.556 0.003 0.000 0.267 210 H C 1.112 176.382 175.328 -0.097 0.000 0.959 210 H CA 0.696 56.703 56.048 -0.069 0.000 1.204 210 H CB 1.298 31.009 29.762 -0.084 0.000 1.430 210 H HN 0.682 nan 8.280 nan 0.000 0.545 211 G N 0.474 109.236 108.800 -0.064 0.000 2.563 211 G HA2 0.451 4.412 3.960 0.003 0.000 0.302 211 G HA3 0.451 4.412 3.960 0.003 0.000 0.302 211 G C -1.315 173.604 174.900 0.033 0.000 1.301 211 G CA -0.350 44.722 45.100 -0.047 0.000 0.965 211 G HN -0.019 nan 8.290 nan 0.000 0.480 212 V N 1.294 121.284 119.914 0.127 0.000 2.378 212 V HA 0.337 4.459 4.120 0.003 0.000 0.288 212 V C 0.435 176.616 176.094 0.145 0.000 1.016 212 V CA -0.681 61.672 62.300 0.089 0.000 0.840 212 V CB 1.315 33.122 31.823 -0.027 0.000 0.994 212 V HN 0.812 nan 8.190 nan 0.000 0.431 213 T N 3.492 118.138 114.554 0.154 0.000 2.871 213 T HA 0.068 4.420 4.350 0.003 0.000 0.296 213 T C 1.030 175.659 174.700 -0.119 0.000 0.998 213 T CA 0.849 62.876 62.100 -0.122 0.000 1.162 213 T CB 1.007 69.834 68.868 -0.069 0.000 0.947 213 T HN 0.833 nan 8.240 nan 0.000 0.536 214 S N 2.354 117.917 115.700 -0.229 0.000 2.891 214 S HA 0.448 4.919 4.470 0.003 0.000 0.247 214 S C -0.200 174.481 174.600 0.136 0.000 1.063 214 S CA -0.392 57.834 58.200 0.044 0.000 0.857 214 S CB 0.233 63.465 63.200 0.054 0.000 0.800 214 S HN 0.678 nan 8.310 nan 0.000 0.540 215 F N 0.238 120.057 119.950 -0.219 0.000 2.693 215 F HA 0.722 5.251 4.527 0.002 0.000 0.309 215 F C -0.130 175.579 175.800 -0.152 0.000 1.129 215 F CA -0.662 57.230 58.000 -0.180 0.000 0.948 215 F CB 1.131 40.018 39.000 -0.188 0.000 1.315 215 F HN 0.029 nan 8.300 nan 0.000 0.447 216 V N -0.066 119.980 119.914 0.220 0.000 5.259 216 V HA 0.577 4.699 4.120 0.003 0.000 0.136 216 V C 1.045 177.465 176.094 0.543 0.000 0.888 216 V CA -0.203 62.282 62.300 0.309 0.000 1.412 216 V CB 0.288 32.207 31.823 0.160 0.000 2.358 216 V HN 0.842 nan 8.190 nan 0.000 0.398 217 R N -0.673 119.910 120.500 0.138 0.000 2.279 217 R HA 0.407 4.749 4.340 0.003 0.000 0.195 217 R C 1.880 178.204 176.300 0.041 0.000 0.905 217 R CA 0.527 56.672 56.100 0.076 0.000 1.044 217 R CB 0.234 30.564 30.300 0.050 0.000 1.056 217 R HN 0.520 nan 8.270 nan 0.000 0.535 218 L N -0.026 121.207 121.223 0.017 0.000 2.156 218 L HA 0.143 4.485 4.340 0.003 0.000 0.208 218 L C 0.603 177.476 176.870 0.005 0.000 1.095 218 L CA 1.512 56.349 54.840 -0.005 0.000 0.770 218 L CB 0.204 42.239 42.059 -0.040 0.000 0.914 218 L HN 0.198 nan 8.230 nan 0.000 0.439 219 G N -4.123 104.690 108.800 0.021 0.000 2.316 219 G HA2 0.061 4.023 3.960 0.003 0.000 0.296 219 G HA3 0.061 4.023 3.960 0.003 0.000 0.296 219 G C -0.577 174.351 174.900 0.046 0.000 1.399 219 G CA -0.162 44.956 45.100 0.029 0.000 0.833 219 G HN -0.141 nan 8.290 nan 0.000 0.565 220 c N 0.293 118.922 118.600 0.049 0.000 2.507 220 c HA 0.527 5.099 4.570 0.003 0.000 0.301 220 c C 0.597 174.717 174.090 0.050 0.000 1.351 220 c CA 0.331 56.696 56.329 0.060 0.000 1.650 220 c CB -2.449 40.095 42.510 0.056 0.000 1.676 220 c HN 0.962 nan 8.230 nan 0.000 0.594 221 V N -0.452 119.454 119.914 -0.013 0.000 2.323 221 V HA -0.025 4.097 4.120 0.003 0.000 0.272 221 V C -0.027 176.016 176.094 -0.086 0.000 1.806 221 V CA -0.568 61.697 62.300 -0.058 0.000 0.734 221 V CB -0.497 31.273 31.823 -0.088 0.000 1.276 221 V HN 0.318 nan 8.190 nan 0.000 0.470 222 T N 6.158 120.654 114.554 -0.097 0.000 2.928 222 T HA 0.363 4.715 4.350 0.003 0.000 0.305 222 T C 0.992 175.551 174.700 -0.233 0.000 1.035 222 T CA 0.737 62.763 62.100 -0.123 0.000 1.145 222 T CB 0.224 69.028 68.868 -0.106 0.000 0.963 222 T HN 0.860 nan 8.240 nan 0.000 0.545 223 R N 0.233 120.557 120.500 -0.293 0.000 3.951 223 R HA -0.128 4.213 4.340 0.003 0.000 0.352 223 R C -0.407 175.606 176.300 -0.478 0.000 1.178 223 R CA 0.730 56.463 56.100 -0.611 0.000 0.949 223 R CB -0.840 28.912 30.300 -0.914 0.000 1.452 223 R HN 0.427 nan 8.270 nan 0.000 0.540 224 K N 0.561 120.797 120.400 -0.274 0.000 2.800 224 K HA 0.257 4.579 4.320 0.003 0.000 0.185 224 K C -2.407 174.307 176.600 0.191 0.000 1.082 224 K CA -1.650 54.455 56.287 -0.303 0.000 0.978 224 K CB 1.448 33.663 32.500 -0.475 0.000 1.364 224 K HN 0.065 nan 8.250 nan 0.000 0.592 225 P HA -0.037 nan 4.420 nan 0.000 0.268 225 P C -0.120 177.380 177.300 0.332 0.000 1.208 225 P CA 0.081 63.381 63.100 0.333 0.000 0.777 225 P CB 0.391 32.287 31.700 0.326 0.000 0.875 226 T N 1.013 115.646 114.554 0.132 0.000 2.940 226 T HA 0.193 4.545 4.350 0.003 0.000 0.309 226 T C 0.308 174.779 174.700 -0.382 0.000 1.056 226 T CA -0.036 61.980 62.100 -0.140 0.000 1.137 226 T CB 0.045 68.798 68.868 -0.193 0.000 0.976 226 T HN 0.117 nan 8.240 nan 0.000 0.547 227 V N 3.967 123.366 119.914 -0.858 0.000 2.513 227 V HA 0.599 4.721 4.120 0.003 0.000 0.299 227 V C -0.616 174.881 176.094 -0.995 0.000 1.035 227 V CA -0.820 60.896 62.300 -0.974 0.000 0.889 227 V CB 1.044 31.810 31.823 -1.762 0.000 0.988 227 V HN 0.757 nan 8.190 nan 0.000 0.440 228 F N 0.540 120.288 119.950 -0.337 0.000 2.563 228 F HA 0.501 5.029 4.527 0.002 0.000 0.316 228 F C 0.778 176.493 175.800 -0.141 0.000 1.076 228 F CA -0.815 57.068 58.000 -0.194 0.000 0.921 228 F CB 1.880 40.800 39.000 -0.133 0.000 1.209 228 F HN 0.332 nan 8.300 nan 0.000 0.462 229 T N 1.759 116.349 114.554 0.059 0.000 2.888 229 T HA 0.078 4.430 4.350 0.003 0.000 0.301 229 T C 0.208 174.959 174.700 0.085 0.000 1.001 229 T CA -0.268 61.843 62.100 0.018 0.000 1.147 229 T CB 0.243 69.033 68.868 -0.130 0.000 0.931 229 T HN 0.465 nan 8.240 nan 0.000 0.541 230 R N 3.557 124.136 120.500 0.133 0.000 2.272 230 R HA 0.216 4.558 4.340 0.003 0.000 0.334 230 R C 1.026 177.441 176.300 0.191 0.000 1.117 230 R CA -0.290 55.888 56.100 0.131 0.000 0.966 230 R CB -0.117 30.239 30.300 0.094 0.000 1.049 230 R HN 0.531 nan 8.270 nan 0.000 0.477 231 V N 2.984 122.968 119.914 0.116 0.000 2.380 231 V HA -0.303 3.818 4.120 0.003 0.000 0.251 231 V C 2.176 178.348 176.094 0.131 0.000 1.063 231 V CA 2.370 64.745 62.300 0.124 0.000 1.055 231 V CB -0.451 31.384 31.823 0.020 0.000 0.657 231 V HN 0.938 nan 8.190 nan 0.000 0.455 232 S N 0.679 116.402 115.700 0.037 0.000 2.507 232 S HA -0.015 4.457 4.470 0.003 0.000 0.235 232 S C 1.792 176.392 174.600 -0.001 0.000 0.988 232 S CA 1.031 59.231 58.200 -0.000 0.000 0.944 232 S CB -0.309 62.870 63.200 -0.035 0.000 0.762 232 S HN 0.590 nan 8.310 nan 0.000 0.526 233 A N -0.260 122.554 122.820 -0.009 0.000 2.208 233 A HA 0.349 4.671 4.320 0.003 0.000 0.209 233 A C 1.003 178.362 177.584 -0.376 0.000 1.161 233 A CA 0.202 52.109 52.037 -0.217 0.000 0.782 233 A CB -0.411 18.380 19.000 -0.348 0.000 0.816 233 A HN 0.652 nan 8.150 nan 0.000 0.477 234 Y N -1.170 119.170 120.300 0.066 0.000 2.641 234 Y HA 0.254 4.806 4.550 0.004 0.000 0.248 234 Y C 1.486 177.503 175.900 0.195 0.000 1.170 234 Y CA -0.843 57.358 58.100 0.168 0.000 1.201 234 Y CB 0.394 38.959 38.460 0.175 0.000 1.232 234 Y HN 0.124 nan 8.280 nan 0.000 0.537 235 I N -0.600 120.075 120.570 0.175 0.000 2.163 235 I HA -0.281 3.891 4.170 0.003 0.000 0.243 235 I C 2.114 178.280 176.117 0.082 0.000 1.085 235 I CA 1.405 62.767 61.300 0.102 0.000 1.347 235 I CB -1.189 36.835 38.000 0.039 0.000 1.044 235 I HN 0.129 nan 8.210 nan 0.000 0.408 236 S N -0.245 115.508 115.700 0.088 0.000 2.368 236 S HA -0.224 4.247 4.470 0.003 0.000 0.225 236 S C 1.685 176.334 174.600 0.081 0.000 1.030 236 S CA 1.250 59.486 58.200 0.061 0.000 0.999 236 S CB -0.469 62.768 63.200 0.061 0.000 0.844 236 S HN 0.592 nan 8.310 nan 0.000 0.459 237 W N 2.369 123.689 121.300 0.033 0.000 2.333 237 W HA -0.131 4.529 4.660 0.001 0.000 0.316 237 W C 1.712 178.219 176.519 -0.020 0.000 1.215 237 W CA 1.236 58.606 57.345 0.041 0.000 1.278 237 W CB -0.632 28.951 29.460 0.204 0.000 1.154 237 W HN 0.194 nan 8.180 nan 0.000 0.486 238 I N 0.841 121.383 120.570 -0.047 0.000 2.163 238 I HA -0.410 3.761 4.170 0.003 0.000 0.243 238 I C 2.119 177.981 176.117 -0.425 0.000 1.085 238 I CA 2.235 63.335 61.300 -0.332 0.000 1.347 238 I CB -0.922 37.053 38.000 -0.043 0.000 1.044 238 I HN 0.142 nan 8.210 nan 0.000 0.408 239 N N 0.543 119.097 118.700 -0.244 0.000 2.166 239 N HA -0.165 4.577 4.740 0.003 0.000 0.186 239 N C 1.537 176.880 175.510 -0.279 0.000 1.019 239 N CA 1.279 54.188 53.050 -0.235 0.000 0.856 239 N CB -0.222 38.188 38.487 -0.129 0.000 0.993 239 N HN 0.425 nan 8.380 nan 0.000 0.426 240 N N 0.186 118.718 118.700 -0.281 0.000 2.120 240 N HA -0.099 4.643 4.740 0.003 0.000 0.188 240 N C 1.661 176.948 175.510 -0.372 0.000 1.024 240 N CA 0.677 53.565 53.050 -0.269 0.000 0.852 240 N CB 0.103 38.462 38.487 -0.214 0.000 1.003 240 N HN -0.020 nan 8.380 nan 0.000 0.424 241 V N 1.632 121.187 119.914 -0.599 0.000 2.295 241 V HA -0.199 3.922 4.120 0.003 0.000 0.246 241 V C 2.091 177.832 176.094 -0.587 0.000 1.049 241 V CA 1.444 63.362 62.300 -0.636 0.000 1.024 241 V CB -0.414 30.828 31.823 -0.968 0.000 0.648 241 V HN 0.299 nan 8.190 nan 0.000 0.447 242 I N 0.442 120.563 120.570 -0.749 0.000 2.226 242 I HA -0.220 3.952 4.170 0.003 0.000 0.245 242 I C 2.611 178.541 176.117 -0.313 0.000 1.100 242 I CA 1.440 62.269 61.300 -0.785 0.000 1.374 242 I CB -0.546 36.946 38.000 -0.847 0.000 1.057 242 I HN 0.290 nan 8.210 nan 0.000 0.413 243 A N 0.500 123.169 122.820 -0.250 0.000 2.015 243 A HA -0.171 4.151 4.320 0.003 0.000 0.219 243 A C 2.328 179.864 177.584 -0.081 0.000 1.163 243 A CA 1.923 53.883 52.037 -0.129 0.000 0.646 243 A CB -0.567 18.361 19.000 -0.119 0.000 0.806 243 A HN 0.525 nan 8.150 nan 0.000 0.448 244 S N -1.054 114.585 115.700 -0.100 0.000 2.575 244 S HA 0.175 4.646 4.470 0.003 0.000 0.215 244 S C 0.515 175.121 174.600 0.010 0.000 0.966 244 S CA -0.465 57.706 58.200 -0.049 0.000 0.911 244 S CB -0.093 63.064 63.200 -0.072 0.000 0.780 244 S HN 0.503 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.738 118.700 0.064 0.000 1.763 245 N HA 0.000 4.742 4.740 0.003 0.000 0.220 245 N CA 0.000 53.169 53.050 0.198 0.000 0.885 245 N CB 0.000 38.715 38.487 0.379 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667