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 1hzt_1_A DATA FIRST_RESID 31 DATA SEQUENCE LHLAFSSWLF NAKGQLLVTR RALSKKAWPG VWTNSVCGHP QLGESNEDAV DATA SEQUENCE IRRCRYELGV EITPPESIYP DFRYRATDPS GIVENEVCPV FAARTTSALQ DATA SEQUENCE INDDEVMDYQ WCDLADVLHG IDATPWAFSP WMVMQATNRE ARKRLSAFTQ DATA SEQUENCE LKL 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.612 176.870 -0.429 0.000 1.165 31 L CA 0.000 54.660 54.840 -0.301 0.000 0.813 31 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 32 H N 2.165 121.200 119.070 -0.058 0.000 2.747 32 H HA 0.614 5.170 4.556 0.000 0.000 0.371 32 H C -0.982 174.348 175.328 0.003 0.000 1.161 32 H CA -0.635 55.403 56.048 -0.016 0.000 1.167 32 H CB 2.849 32.610 29.762 -0.002 0.000 1.732 32 H HN 0.344 nan 8.280 nan 0.000 0.544 33 L N 1.524 122.866 121.223 0.199 0.000 2.312 33 L HA 0.632 4.972 4.340 0.000 0.000 0.281 33 L C 0.428 177.391 176.870 0.156 0.000 1.070 33 L CA -0.337 54.588 54.840 0.141 0.000 0.805 33 L CB 1.079 43.216 42.059 0.130 0.000 1.174 33 L HN 0.643 nan 8.230 nan 0.000 0.434 34 A N 2.963 125.813 122.820 0.050 0.000 2.529 34 A HA 0.925 5.245 4.320 0.000 0.000 0.296 34 A C -1.500 176.116 177.584 0.054 0.000 1.205 34 A CA -0.426 51.516 52.037 -0.159 0.000 0.671 34 A CB 1.842 20.569 19.000 -0.456 0.000 1.301 34 A HN 0.612 nan 8.150 nan 0.000 0.450 35 F N -2.133 117.765 119.950 -0.087 0.000 2.713 35 F HA 0.863 5.390 4.527 0.000 0.000 0.311 35 F C -0.736 175.082 175.800 0.031 0.000 1.141 35 F CA -0.725 57.325 58.000 0.084 0.000 0.939 35 F CB 1.164 40.247 39.000 0.139 0.000 1.325 35 F HN 0.496 nan 8.300 nan 0.000 0.453 36 S N 0.883 116.819 115.700 0.393 0.000 2.549 36 S HA 0.764 5.234 4.470 0.000 0.000 0.280 36 S C -1.450 173.441 174.600 0.486 0.000 1.109 36 S CA -0.760 57.579 58.200 0.231 0.000 0.905 36 S CB 1.875 65.159 63.200 0.141 0.000 1.081 36 S HN 0.876 nan 8.310 nan 0.000 0.477 37 S N 0.902 116.804 115.700 0.336 0.000 2.541 37 S HA 0.731 5.201 4.470 0.000 0.000 0.280 37 S C -2.222 172.474 174.600 0.159 0.000 1.112 37 S CA -0.571 57.846 58.200 0.362 0.000 0.925 37 S CB 0.554 63.939 63.200 0.309 0.000 1.067 37 S HN 0.588 nan 8.310 nan 0.000 0.479 38 W N 4.334 125.661 121.300 0.045 0.000 2.411 38 W HA 0.599 5.259 4.660 -0.000 0.000 0.317 38 W C -0.791 175.692 176.519 -0.059 0.000 1.030 38 W CA -0.579 56.730 57.345 -0.060 0.000 1.239 38 W CB 0.896 30.338 29.460 -0.031 0.000 1.304 38 W HN 0.384 nan 8.180 nan 0.000 0.437 39 L N 4.017 125.240 121.223 -0.001 0.000 2.317 39 L HA 0.638 4.979 4.340 0.000 0.000 0.281 39 L C -0.712 176.154 176.870 -0.006 0.000 1.024 39 L CA -0.863 54.029 54.840 0.087 0.000 0.810 39 L CB 0.826 42.919 42.059 0.057 0.000 1.240 39 L HN 0.177 nan 8.230 nan 0.000 0.427 40 F N 0.801 120.924 119.950 0.287 0.000 2.577 40 F HA 0.419 4.946 4.527 -0.000 0.000 0.318 40 F C 0.338 176.359 175.800 0.368 0.000 1.065 40 F CA -0.991 57.239 58.000 0.383 0.000 0.929 40 F CB 1.510 40.721 39.000 0.352 0.000 1.237 40 F HN 0.505 nan 8.300 nan 0.000 0.468 41 N N 0.799 119.773 118.700 0.457 0.000 2.476 41 N HA 0.459 5.199 4.740 0.000 0.000 0.287 41 N C 0.639 176.225 175.510 0.125 0.000 1.262 41 N CA -0.184 52.940 53.050 0.123 0.000 0.980 41 N CB 0.094 38.347 38.487 -0.390 0.000 1.163 41 N HN 0.610 nan 8.380 nan 0.000 0.592 42 A N -0.222 122.615 122.820 0.029 0.000 1.972 42 A HA -0.148 4.172 4.320 0.000 0.000 0.219 42 A C 1.735 179.329 177.584 0.017 0.000 1.169 42 A CA 1.286 53.338 52.037 0.026 0.000 0.635 42 A CB -0.705 18.291 19.000 -0.006 0.000 0.810 42 A HN 0.733 nan 8.150 nan 0.000 0.446 43 K N -1.627 118.767 120.400 -0.010 0.000 2.439 43 K HA 0.136 4.456 4.320 0.000 0.000 0.197 43 K C 1.130 177.764 176.600 0.058 0.000 1.041 43 K CA 0.523 56.809 56.287 -0.001 0.000 0.970 43 K CB -0.130 32.344 32.500 -0.043 0.000 0.773 43 K HN 0.699 nan 8.250 nan 0.000 0.479 44 G N 1.370 110.250 108.800 0.133 0.000 2.159 44 G HA2 -0.267 3.693 3.960 0.000 0.000 0.227 44 G HA3 -0.267 3.693 3.960 0.000 0.000 0.227 44 G C -0.271 174.857 174.900 0.380 0.000 0.986 44 G CA -0.276 44.961 45.100 0.228 0.000 0.651 44 G HN 0.325 nan 8.290 nan 0.000 0.523 45 Q N -0.431 119.557 119.800 0.314 0.000 2.340 45 Q HA 0.613 4.953 4.340 0.000 0.000 0.249 45 Q C 0.084 176.358 176.000 0.458 0.000 0.957 45 Q CA -0.527 55.487 55.803 0.352 0.000 0.882 45 Q CB 1.783 30.691 28.738 0.285 0.000 1.235 45 Q HN 0.395 nan 8.270 nan 0.000 0.439 46 L N 2.743 124.109 121.223 0.237 0.000 2.312 46 L HA 0.360 4.700 4.340 0.000 0.000 0.281 46 L C -1.313 175.508 176.870 -0.081 0.000 1.070 46 L CA -0.570 54.157 54.840 -0.188 0.000 0.805 46 L CB 1.009 42.889 42.059 -0.298 0.000 1.174 46 L HN 0.522 nan 8.230 nan 0.000 0.434 47 L N 6.260 127.282 121.223 -0.336 0.000 2.257 47 L HA 0.539 4.879 4.340 0.000 0.000 0.290 47 L C -0.894 175.741 176.870 -0.392 0.000 1.044 47 L CA 0.087 54.550 54.840 -0.630 0.000 0.810 47 L CB 1.036 42.530 42.059 -0.942 0.000 1.193 47 L HN 0.447 nan 8.230 nan 0.000 0.425 48 V N 4.010 123.777 119.914 -0.244 0.000 2.547 48 V HA 0.732 4.853 4.120 0.000 0.000 0.299 48 V C 0.310 176.465 176.094 0.102 0.000 1.040 48 V CA -0.216 62.023 62.300 -0.100 0.000 0.913 48 V CB 1.932 33.724 31.823 -0.051 0.000 0.992 48 V HN 0.914 nan 8.190 nan 0.000 0.449 49 T N 1.803 116.423 114.554 0.110 0.000 2.916 49 T HA 0.688 5.038 4.350 0.000 0.000 0.292 49 T C -0.680 173.958 174.700 -0.104 0.000 1.055 49 T CA -0.936 61.203 62.100 0.065 0.000 1.009 49 T CB 2.118 70.945 68.868 -0.069 0.000 1.118 49 T HN 0.604 nan 8.240 nan 0.000 0.497 50 R N 0.775 120.982 120.500 -0.487 0.000 2.393 50 R HA 0.450 4.790 4.340 0.000 0.000 0.315 50 R C -0.254 175.810 176.300 -0.393 0.000 0.952 50 R CA -0.769 54.838 56.100 -0.821 0.000 0.842 50 R CB 0.977 30.310 30.300 -1.611 0.000 1.163 50 R HN 0.659 nan 8.270 nan 0.000 0.450 51 R N 2.056 122.410 120.500 -0.243 0.000 2.570 51 R HA 0.111 4.451 4.340 0.000 0.000 0.277 51 R C 0.136 176.372 176.300 -0.107 0.000 1.039 51 R CA 0.142 56.184 56.100 -0.097 0.000 1.065 51 R CB 0.672 30.986 30.300 0.023 0.000 0.964 51 R HN 0.609 nan 8.270 nan 0.000 0.428 52 A N 3.195 125.978 122.820 -0.062 0.000 2.466 52 A HA 0.027 4.347 4.320 0.000 0.000 0.238 52 A C 1.347 178.910 177.584 -0.034 0.000 1.074 52 A CA -0.259 51.745 52.037 -0.055 0.000 0.774 52 A CB 0.154 19.136 19.000 -0.030 0.000 1.015 52 A HN 0.865 nan 8.150 nan 0.000 0.498 53 L N 1.620 122.820 121.223 -0.038 0.000 2.265 53 L HA -0.152 4.188 4.340 0.000 0.000 0.215 53 L C 2.420 179.284 176.870 -0.010 0.000 1.117 53 L CA 1.590 56.415 54.840 -0.025 0.000 0.782 53 L CB -0.410 41.632 42.059 -0.028 0.000 0.914 53 L HN 0.914 nan 8.230 nan 0.000 0.441 54 S N -2.156 113.541 115.700 -0.006 0.000 2.558 54 S HA 0.054 4.524 4.470 0.000 0.000 0.217 54 S C 0.863 175.471 174.600 0.013 0.000 0.975 54 S CA -0.249 57.952 58.200 0.002 0.000 0.912 54 S CB -0.105 63.096 63.200 0.002 0.000 0.776 54 S HN 0.096 nan 8.310 nan 0.000 0.526 55 K N 2.110 122.524 120.400 0.025 0.000 2.436 55 K HA 0.163 4.484 4.320 0.000 0.000 0.275 55 K C 0.965 177.591 176.600 0.044 0.000 0.999 55 K CA -0.056 56.260 56.287 0.048 0.000 0.980 55 K CB 0.875 33.423 32.500 0.081 0.000 0.919 55 K HN 0.133 nan 8.250 nan 0.000 0.484 56 K N 1.901 122.326 120.400 0.041 0.000 2.026 56 K HA -0.082 4.238 4.320 0.000 0.000 0.208 56 K C 0.161 176.773 176.600 0.020 0.000 1.048 56 K CA 1.346 57.644 56.287 0.019 0.000 0.929 56 K CB 0.030 32.535 32.500 0.008 0.000 0.713 56 K HN 0.639 nan 8.250 nan 0.000 0.439 57 A N -0.676 122.199 122.820 0.092 0.000 2.337 57 A HA 0.466 4.786 4.320 0.000 0.000 0.329 57 A C -0.797 176.987 177.584 0.332 0.000 1.146 57 A CA -0.404 51.707 52.037 0.123 0.000 0.800 57 A CB 0.193 19.356 19.000 0.271 0.000 1.220 57 A HN 0.418 nan 8.150 nan 0.000 0.472 58 W N 0.637 122.015 121.300 0.131 0.000 6.351 58 W HA -0.122 4.538 4.660 0.000 0.000 0.403 58 W C -2.224 174.334 176.519 0.064 0.000 1.540 58 W CA 0.583 58.002 57.345 0.125 0.000 1.055 58 W CB -2.107 27.494 29.460 0.236 0.000 2.721 58 W HN 0.557 nan 8.180 nan 0.000 1.542 59 P HA 0.247 nan 4.420 nan 0.000 0.271 59 P C 0.997 178.319 177.300 0.036 0.000 1.218 59 P CA 1.536 64.681 63.100 0.076 0.000 0.780 59 P CB 0.935 32.653 31.700 0.030 0.000 0.901 60 G N 1.066 109.848 108.800 -0.029 0.000 2.168 60 G HA2 -0.198 3.762 3.960 0.000 0.000 0.257 60 G HA3 -0.198 3.762 3.960 0.000 0.000 0.257 60 G C -0.028 174.792 174.900 -0.133 0.000 0.997 60 G CA 0.006 45.045 45.100 -0.102 0.000 0.708 60 G HN 0.528 nan 8.290 nan 0.000 0.520 61 V N -0.166 119.703 119.914 -0.075 0.000 2.472 61 V HA 0.599 4.719 4.120 0.000 0.000 0.290 61 V C 0.535 176.541 176.094 -0.146 0.000 1.037 61 V CA -0.897 61.376 62.300 -0.046 0.000 0.908 61 V CB 1.183 33.062 31.823 0.093 0.000 0.985 61 V HN 0.304 nan 8.190 nan 0.000 0.454 62 W N 2.968 124.228 121.300 -0.066 0.000 2.238 62 W HA 0.530 5.190 4.660 -0.000 0.000 0.321 62 W C 0.719 177.187 176.519 -0.086 0.000 1.293 62 W CA 0.610 57.931 57.345 -0.041 0.000 1.204 62 W CB 1.137 30.604 29.460 0.012 0.000 1.167 62 W HN 0.647 nan 8.180 nan 0.000 0.553 63 T N 1.625 116.246 114.554 0.112 0.000 2.665 63 T HA 0.258 4.608 4.350 0.000 0.000 0.303 63 T C -0.590 173.939 174.700 -0.285 0.000 1.334 63 T CA -0.943 61.041 62.100 -0.193 0.000 1.011 63 T CB 0.322 69.025 68.868 -0.276 0.000 1.573 63 T HN 0.465 nan 8.240 nan 0.000 0.492 64 N N 0.633 119.011 118.700 -0.536 0.000 2.354 64 N HA 0.286 5.026 4.740 0.000 0.000 0.246 64 N C 1.348 176.579 175.510 -0.465 0.000 1.285 64 N CA 0.131 52.676 53.050 -0.842 0.000 0.925 64 N CB 0.333 37.816 38.487 -1.674 0.000 1.174 64 N HN 0.408 nan 8.380 nan 0.000 0.478 65 S N -0.694 114.727 115.700 -0.465 0.000 2.401 65 S HA -0.147 4.323 4.470 0.000 0.000 0.236 65 S C 0.691 175.203 174.600 -0.145 0.000 1.058 65 S CA 1.411 59.452 58.200 -0.265 0.000 1.151 65 S CB -0.394 62.675 63.200 -0.220 0.000 1.049 65 S HN 0.468 nan 8.310 nan 0.000 0.432 66 V N -0.656 119.204 119.914 -0.090 0.000 3.216 66 V HA 0.653 4.773 4.120 0.000 0.000 0.302 66 V C -0.730 175.353 176.094 -0.018 0.000 1.286 66 V CA -0.831 61.467 62.300 -0.003 0.000 1.048 66 V CB 1.730 33.611 31.823 0.095 0.000 1.081 66 V HN 0.753 nan 8.190 nan 0.000 0.442 67 C N 0.005 119.209 119.300 -0.159 0.000 3.241 67 C HA 1.042 5.502 4.460 0.000 0.000 0.348 67 C C -0.026 174.452 174.990 -0.855 0.000 1.180 67 C CA 0.173 58.836 59.018 -0.592 0.000 1.273 67 C CB 0.965 28.402 27.740 -0.506 0.000 1.620 67 C HN 1.887 nan 8.230 nan 0.000 0.510 68 G N 0.770 108.581 108.800 -1.649 0.000 2.500 68 G HA2 0.701 4.661 3.960 0.000 0.000 0.299 68 G HA3 0.701 4.661 3.960 0.000 0.000 0.299 68 G C -2.288 171.966 174.900 -1.075 0.000 1.242 68 G CA -0.638 43.853 45.100 -1.015 0.000 0.859 68 G HN 1.045 nan 8.290 nan 0.000 0.481 69 H N 0.684 119.658 119.070 -0.160 0.000 2.679 69 H HA 0.605 5.161 4.556 0.000 0.000 0.360 69 H C -2.242 173.198 175.328 0.187 0.000 1.105 69 H CA -1.159 54.903 56.048 0.024 0.000 1.196 69 H CB 2.316 32.047 29.762 -0.052 0.000 1.636 69 H HN 0.451 nan 8.280 nan 0.000 0.531 70 P HA 0.098 nan 4.420 nan 0.000 0.274 70 P C -0.684 176.685 177.300 0.115 0.000 1.237 70 P CA -0.581 62.629 63.100 0.184 0.000 0.793 70 P CB 1.411 33.196 31.700 0.141 0.000 0.977 71 Q N 0.260 120.096 119.800 0.060 0.000 2.260 71 Q HA 0.231 4.571 4.340 0.000 0.000 0.242 71 Q C 1.621 177.638 176.000 0.028 0.000 0.932 71 Q CA -0.713 55.108 55.803 0.031 0.000 0.891 71 Q CB 0.997 29.740 28.738 0.007 0.000 1.222 71 Q HN 0.314 nan 8.270 nan 0.000 0.453 72 L N 0.696 121.931 121.223 0.020 0.000 2.113 72 L HA -0.321 4.019 4.340 0.000 0.000 0.237 72 L C 1.385 178.266 176.870 0.018 0.000 1.113 72 L CA 1.858 56.709 54.840 0.019 0.000 0.837 72 L CB -0.618 41.446 42.059 0.010 0.000 0.929 72 L HN 0.887 nan 8.230 nan 0.000 0.449 73 G N -0.771 108.035 108.800 0.010 0.000 4.098 73 G HA2 0.204 4.164 3.960 0.000 0.000 0.300 73 G HA3 0.204 4.164 3.960 0.000 0.000 0.300 73 G C -0.101 174.801 174.900 0.003 0.000 1.187 73 G CA -0.309 44.796 45.100 0.008 0.000 0.964 73 G HN 0.306 nan 8.290 nan 0.000 0.559 74 E N 0.946 121.148 120.200 0.003 0.000 2.191 74 E HA 0.492 4.842 4.350 0.000 0.000 0.274 74 E C 0.354 176.945 176.600 -0.015 0.000 0.948 74 E CA -0.596 55.797 56.400 -0.011 0.000 0.802 74 E CB 1.359 31.049 29.700 -0.017 0.000 1.137 74 E HN 0.187 nan 8.360 nan 0.000 0.397 75 S N 2.607 118.286 115.700 -0.036 0.000 2.603 75 S HA 0.099 4.570 4.470 0.000 0.000 0.268 75 S C 0.697 175.238 174.600 -0.098 0.000 1.317 75 S CA -0.139 58.036 58.200 -0.041 0.000 1.012 75 S CB 0.955 64.128 63.200 -0.044 0.000 0.926 75 S HN 0.710 nan 8.310 nan 0.000 0.539 76 N N 0.891 119.540 118.700 -0.085 0.000 2.166 76 N HA -0.117 4.623 4.740 0.000 0.000 0.186 76 N C 1.394 176.569 175.510 -0.559 0.000 1.019 76 N CA 1.408 54.336 53.050 -0.203 0.000 0.856 76 N CB -0.193 38.326 38.487 0.053 0.000 0.993 76 N HN 0.665 nan 8.380 nan 0.000 0.426 77 E N 0.953 120.880 120.200 -0.455 0.000 2.051 77 E HA -0.151 4.199 4.350 0.000 0.000 0.192 77 E C 1.236 177.597 176.600 -0.398 0.000 0.991 77 E CA 1.020 57.114 56.400 -0.510 0.000 0.799 77 E CB -0.159 29.396 29.700 -0.241 0.000 0.748 77 E HN 0.307 nan 8.360 nan 0.000 0.449 78 D N -0.199 120.042 120.400 -0.266 0.000 2.219 78 D HA -0.045 4.595 4.640 0.000 0.000 0.205 78 D C 1.735 177.889 176.300 -0.243 0.000 0.970 78 D CA 1.206 55.087 54.000 -0.198 0.000 0.851 78 D CB -0.163 40.566 40.800 -0.118 0.000 0.943 78 D HN 0.196 nan 8.370 nan 0.000 0.488 79 A N 0.579 123.196 122.820 -0.339 0.000 1.898 79 A HA -0.109 4.211 4.320 0.000 0.000 0.216 79 A C 2.511 179.723 177.584 -0.620 0.000 1.181 79 A CA 0.935 52.753 52.037 -0.366 0.000 0.620 79 A CB -0.647 18.155 19.000 -0.328 0.000 0.819 79 A HN 0.124 nan 8.150 nan 0.000 0.442 80 V N 0.325 119.651 119.914 -0.979 0.000 2.295 80 V HA -0.289 3.831 4.120 0.000 0.000 0.246 80 V C 2.434 178.342 176.094 -0.309 0.000 1.049 80 V CA 2.139 63.940 62.300 -0.832 0.000 1.024 80 V CB -0.704 30.660 31.823 -0.765 0.000 0.648 80 V HN 0.580 nan 8.190 nan 0.000 0.447 81 I N -0.272 120.144 120.570 -0.257 0.000 2.208 81 I HA -0.297 3.873 4.170 0.000 0.000 0.245 81 I C 2.749 178.832 176.117 -0.057 0.000 1.097 81 I CA 2.030 63.260 61.300 -0.118 0.000 1.363 81 I CB -0.441 37.497 38.000 -0.104 0.000 1.051 81 I HN 0.252 nan 8.210 nan 0.000 0.413 82 R N 0.795 121.254 120.500 -0.069 0.000 2.073 82 R HA -0.155 4.186 4.340 0.000 0.000 0.234 82 R C 2.448 178.790 176.300 0.071 0.000 1.134 82 R CA 1.312 57.410 56.100 -0.003 0.000 0.952 82 R CB -0.035 30.251 30.300 -0.024 0.000 0.850 82 R HN 0.154 nan 8.270 nan 0.000 0.433 83 R N 0.106 120.663 120.500 0.095 0.000 2.115 83 R HA -0.042 4.298 4.340 0.000 0.000 0.226 83 R C 2.288 178.690 176.300 0.169 0.000 1.100 83 R CA 0.988 57.209 56.100 0.201 0.000 0.980 83 R CB -1.109 29.402 30.300 0.351 0.000 0.875 83 R HN 0.357 nan 8.270 nan 0.000 0.445 84 C N 0.207 119.567 119.300 0.100 0.000 2.425 84 C HA -0.028 4.432 4.460 0.000 0.000 0.277 84 C C 2.709 177.733 174.990 0.056 0.000 1.280 84 C CA 0.545 59.602 59.018 0.064 0.000 1.744 84 C CB -0.679 27.083 27.740 0.037 0.000 1.989 84 C HN 0.456 nan 8.230 nan 0.000 0.491 85 R N -1.093 119.448 120.500 0.069 0.000 2.073 85 R HA -0.105 4.235 4.340 0.000 0.000 0.229 85 R C 2.185 178.538 176.300 0.088 0.000 1.120 85 R CA 1.496 57.635 56.100 0.065 0.000 0.967 85 R CB -0.470 29.868 30.300 0.065 0.000 0.862 85 R HN 0.640 nan 8.270 nan 0.000 0.436 86 Y N 1.777 122.083 120.300 0.010 0.000 2.163 86 Y HA -0.148 4.402 4.550 -0.000 0.000 0.288 86 Y C 1.791 177.694 175.900 0.005 0.000 1.136 86 Y CA 1.604 59.711 58.100 0.011 0.000 1.147 86 Y CB 0.206 38.679 38.460 0.022 0.000 0.987 86 Y HN 0.028 nan 8.280 nan 0.000 0.509 87 E N -0.667 119.564 120.200 0.051 0.000 2.190 87 E HA 0.020 4.370 4.350 0.000 0.000 0.191 87 E C 1.482 178.029 176.600 -0.089 0.000 0.978 87 E CA 0.991 57.362 56.400 -0.048 0.000 0.839 87 E CB 0.152 29.883 29.700 0.052 0.000 0.787 87 E HN 0.449 nan 8.360 nan 0.000 0.473 88 L N -0.541 120.645 121.223 -0.061 0.000 2.858 88 L HA 0.319 4.659 4.340 0.000 0.000 0.251 88 L C 1.080 177.911 176.870 -0.066 0.000 1.149 88 L CA -0.005 54.780 54.840 -0.092 0.000 0.955 88 L CB 0.684 42.681 42.059 -0.103 0.000 1.289 88 L HN 0.142 nan 8.230 nan 0.000 0.542 89 G N 1.678 110.452 108.800 -0.044 0.000 2.321 89 G HA2 -0.271 3.689 3.960 0.000 0.000 0.287 89 G HA3 -0.271 3.689 3.960 0.000 0.000 0.287 89 G C -0.067 174.833 174.900 -0.001 0.000 1.018 89 G CA 0.788 45.874 45.100 -0.023 0.000 0.855 89 G HN 0.214 nan 8.290 nan 0.000 0.507 90 V N -0.720 119.200 119.914 0.009 0.000 2.815 90 V HA 0.715 4.835 4.120 0.000 0.000 0.314 90 V C -0.258 175.859 176.094 0.038 0.000 1.064 90 V CA -1.099 61.219 62.300 0.030 0.000 0.952 90 V CB 1.913 33.761 31.823 0.041 0.000 1.020 90 V HN 0.274 nan 8.190 nan 0.000 0.439 91 E N 4.834 125.062 120.200 0.046 0.000 2.248 91 E HA 0.558 4.908 4.350 0.000 0.000 0.272 91 E C -0.550 176.087 176.600 0.062 0.000 1.008 91 E CA -0.188 56.238 56.400 0.044 0.000 0.856 91 E CB 2.071 31.793 29.700 0.038 0.000 1.120 91 E HN 0.729 nan 8.360 nan 0.000 0.397 92 I N -2.673 117.932 120.570 0.058 0.000 3.174 92 I HA 0.521 4.691 4.170 0.000 0.000 0.313 92 I C 0.252 176.416 176.117 0.078 0.000 1.155 92 I CA -1.054 60.296 61.300 0.083 0.000 0.977 92 I CB 2.024 40.074 38.000 0.084 0.000 1.248 92 I HN 0.354 nan 8.210 nan 0.000 0.453 93 T N -0.320 114.300 114.554 0.110 0.000 2.754 93 T HA 0.445 4.795 4.350 0.000 0.000 0.286 93 T C -2.570 172.189 174.700 0.099 0.000 0.997 93 T CA -1.467 60.695 62.100 0.103 0.000 0.982 93 T CB 0.153 69.100 68.868 0.133 0.000 1.027 93 T HN 0.493 nan 8.240 nan 0.000 0.529 94 P HA 0.222 nan 4.420 nan 0.000 0.262 94 P C -2.373 175.001 177.300 0.123 0.000 1.199 94 P CA -0.740 62.406 63.100 0.075 0.000 0.763 94 P CB -0.640 31.100 31.700 0.067 0.000 0.790 95 P HA 0.034 nan 4.420 nan 0.000 0.264 95 P C -0.247 177.225 177.300 0.286 0.000 1.193 95 P CA 0.305 63.497 63.100 0.154 0.000 0.763 95 P CB 0.469 32.141 31.700 -0.046 0.000 0.810 96 E N 2.178 122.582 120.200 0.340 0.000 2.216 96 E HA 0.247 4.597 4.350 0.000 0.000 0.279 96 E C -0.588 176.169 176.600 0.262 0.000 0.997 96 E CA -0.646 55.937 56.400 0.305 0.000 0.817 96 E CB 0.744 30.653 29.700 0.348 0.000 1.096 96 E HN 0.237 nan 8.360 nan 0.000 0.393 97 S N 4.644 120.424 115.700 0.133 0.000 2.448 97 S HA 0.156 4.626 4.470 0.000 0.000 0.279 97 S C 0.868 175.397 174.600 -0.119 0.000 1.195 97 S CA -0.476 57.607 58.200 -0.195 0.000 1.051 97 S CB -0.032 63.090 63.200 -0.131 0.000 0.948 97 S HN 0.577 nan 8.310 nan 0.000 0.493 98 I N 2.443 122.914 120.570 -0.164 0.000 4.227 98 I HA 0.480 4.650 4.170 0.000 0.000 0.334 98 I C -0.512 175.593 176.117 -0.021 0.000 1.341 98 I CA -0.298 60.955 61.300 -0.079 0.000 1.123 98 I CB 0.479 38.421 38.000 -0.098 0.000 1.097 98 I HN 0.579 nan 8.210 nan 0.000 0.399 99 Y N 3.679 123.873 120.300 -0.178 0.000 2.632 99 Y HA 0.379 4.929 4.550 0.000 0.000 0.291 99 Y C -2.481 173.384 175.900 -0.059 0.000 1.098 99 Y CA -2.916 55.129 58.100 -0.091 0.000 1.271 99 Y CB 0.462 38.865 38.460 -0.095 0.000 1.120 99 Y HN -0.065 nan 8.280 nan 0.000 0.574 100 P HA -0.113 nan 4.420 nan 0.000 0.218 100 P C 0.655 178.008 177.300 0.090 0.000 1.149 100 P CA 1.688 64.814 63.100 0.043 0.000 0.817 100 P CB 0.353 32.070 31.700 0.028 0.000 0.785 101 D N -1.338 119.171 120.400 0.181 0.000 2.325 101 D HA -0.040 4.600 4.640 0.000 0.000 0.225 101 D C 0.214 176.548 176.300 0.057 0.000 1.096 101 D CA -0.743 53.337 54.000 0.134 0.000 0.844 101 D CB -1.017 39.887 40.800 0.173 0.000 0.925 101 D HN 0.079 nan 8.370 nan 0.000 0.513 102 F N 2.627 122.365 119.950 -0.354 0.000 2.543 102 F HA 0.255 4.782 4.527 0.000 0.000 0.375 102 F C 0.256 175.935 175.800 -0.202 0.000 1.075 102 F CA -0.393 57.223 58.000 -0.640 0.000 1.225 102 F CB 0.391 38.700 39.000 -1.152 0.000 1.099 102 F HN -0.239 nan 8.300 nan 0.000 0.561 103 R N 5.894 125.908 120.500 -0.810 0.000 2.744 103 R HA 0.502 4.842 4.340 0.000 0.000 0.279 103 R C -1.764 174.104 176.300 -0.720 0.000 0.977 103 R CA -1.056 54.676 56.100 -0.613 0.000 0.906 103 R CB 2.505 32.637 30.300 -0.280 0.000 1.197 103 R HN 0.741 nan 8.270 nan 0.000 0.463 104 Y N -1.282 118.663 120.300 -0.593 0.000 2.558 104 Y HA 0.523 5.073 4.550 0.000 0.000 0.333 104 Y C -1.592 174.238 175.900 -0.116 0.000 1.125 104 Y CA -1.192 56.697 58.100 -0.351 0.000 1.039 104 Y CB 1.797 40.051 38.460 -0.343 0.000 1.331 104 Y HN 0.551 nan 8.280 nan 0.000 0.456 105 R N 3.381 123.908 120.500 0.046 0.000 2.467 105 R HA 0.876 5.216 4.340 0.000 0.000 0.299 105 R C -1.763 174.698 176.300 0.269 0.000 1.120 105 R CA -0.501 55.620 56.100 0.035 0.000 0.940 105 R CB 0.958 31.265 30.300 0.012 0.000 1.161 105 R HN 1.059 nan 8.270 nan 0.000 0.506 106 A N 2.280 125.367 122.820 0.445 0.000 2.423 106 A HA 0.712 5.032 4.320 0.000 0.000 0.304 106 A C -0.949 176.974 177.584 0.566 0.000 1.104 106 A CA -0.648 51.723 52.037 0.558 0.000 0.757 106 A CB 2.166 21.595 19.000 0.715 0.000 1.313 106 A HN 0.539 nan 8.150 nan 0.000 0.423 107 T N 2.126 116.952 114.554 0.454 0.000 2.809 107 T HA 0.443 4.793 4.350 0.000 0.000 0.284 107 T C -0.519 174.205 174.700 0.040 0.000 0.992 107 T CA -0.478 61.743 62.100 0.201 0.000 0.957 107 T CB 0.953 69.893 68.868 0.120 0.000 0.942 107 T HN 0.837 nan 8.240 nan 0.000 0.439 108 D N 3.632 123.744 120.400 -0.479 0.000 2.371 108 D HA 0.118 4.758 4.640 0.000 0.000 0.242 108 D C -1.456 174.616 176.300 -0.381 0.000 1.218 108 D CA -1.854 51.589 54.000 -0.928 0.000 0.945 108 D CB 0.552 40.495 40.800 -1.428 0.000 1.137 108 D HN 0.139 nan 8.370 nan 0.000 0.464 109 P HA -0.087 nan 4.420 nan 0.000 0.224 109 P C 0.551 177.781 177.300 -0.116 0.000 1.142 109 P CA 1.245 64.262 63.100 -0.138 0.000 0.778 109 P CB -0.125 31.514 31.700 -0.102 0.000 0.764 110 S N -2.966 112.645 115.700 -0.149 0.000 2.651 110 S HA 0.525 4.995 4.470 0.000 0.000 0.246 110 S C 1.304 175.851 174.600 -0.087 0.000 1.039 110 S CA 0.052 58.194 58.200 -0.098 0.000 1.013 110 S CB -0.375 62.771 63.200 -0.090 0.000 0.861 110 S HN 0.275 nan 8.310 nan 0.000 0.485 111 G N 1.538 110.281 108.800 -0.094 0.000 2.176 111 G HA2 -0.210 3.750 3.960 0.000 0.000 0.253 111 G HA3 -0.210 3.750 3.960 0.000 0.000 0.253 111 G C 0.041 174.898 174.900 -0.070 0.000 0.979 111 G CA -0.074 44.988 45.100 -0.062 0.000 0.641 111 G HN 0.522 nan 8.290 nan 0.000 0.530 112 I N 1.605 122.103 120.570 -0.120 0.000 2.668 112 I HA 0.238 4.408 4.170 0.000 0.000 0.285 112 I C 0.920 176.992 176.117 -0.075 0.000 1.168 112 I CA 0.139 61.376 61.300 -0.104 0.000 1.424 112 I CB 0.794 38.705 38.000 -0.148 0.000 1.377 112 I HN -0.065 nan 8.210 nan 0.000 0.560 113 V N 7.364 127.281 119.914 0.004 0.000 2.513 113 V HA 0.404 4.524 4.120 0.000 0.000 0.299 113 V C 0.059 176.221 176.094 0.114 0.000 1.035 113 V CA -0.774 61.571 62.300 0.074 0.000 0.889 113 V CB 2.042 33.899 31.823 0.056 0.000 0.988 113 V HN 0.668 nan 8.190 nan 0.000 0.440 114 E N 3.145 123.457 120.200 0.187 0.000 2.224 114 E HA 0.396 4.746 4.350 0.000 0.000 0.265 114 E C -1.156 175.411 176.600 -0.054 0.000 0.878 114 E CA -0.691 55.788 56.400 0.131 0.000 0.759 114 E CB 2.245 32.116 29.700 0.285 0.000 1.164 114 E HN 0.555 nan 8.360 nan 0.000 0.414 115 N N 3.122 121.756 118.700 -0.110 0.000 2.448 115 N HA 0.234 4.974 4.740 0.000 0.000 0.279 115 N C -1.479 173.873 175.510 -0.263 0.000 1.025 115 N CA -0.055 52.861 53.050 -0.223 0.000 0.898 115 N CB 1.294 39.709 38.487 -0.120 0.000 1.303 115 N HN 0.527 nan 8.380 nan 0.000 0.495 116 E N 0.802 120.719 120.200 -0.472 0.000 2.413 116 E HA 0.345 4.695 4.350 0.000 0.000 0.277 116 E C -1.012 175.416 176.600 -0.288 0.000 0.958 116 E CA -0.930 55.280 56.400 -0.315 0.000 0.779 116 E CB 2.120 31.642 29.700 -0.297 0.000 1.278 116 E HN 0.094 nan 8.360 nan 0.000 0.456 117 V N 1.119 120.950 119.914 -0.138 0.000 2.406 117 V HA 0.196 4.316 4.120 0.000 0.000 0.272 117 V C -0.467 175.610 176.094 -0.029 0.000 1.043 117 V CA -0.464 61.779 62.300 -0.094 0.000 0.915 117 V CB 0.970 32.774 31.823 -0.032 0.000 0.988 117 V HN 0.817 nan 8.190 nan 0.000 0.466 118 C N 8.947 128.248 119.300 0.001 0.000 3.188 118 C HA 0.456 4.916 4.460 0.000 0.000 0.230 118 C C -2.307 172.833 174.990 0.249 0.000 1.239 118 C CA -2.009 57.105 59.018 0.161 0.000 1.494 118 C CB 0.226 28.145 27.740 0.298 0.000 1.798 118 C HN 0.742 nan 8.230 nan 0.000 0.458 119 P HA 0.131 nan 4.420 nan 0.000 0.266 119 P C -0.454 176.902 177.300 0.093 0.000 1.195 119 P CA 0.648 63.805 63.100 0.095 0.000 0.768 119 P CB 0.961 32.727 31.700 0.110 0.000 0.838 120 V N 4.062 123.904 119.914 -0.120 0.000 2.547 120 V HA 0.468 4.589 4.120 0.000 0.000 0.299 120 V C 0.124 176.022 176.094 -0.326 0.000 1.040 120 V CA -0.232 62.063 62.300 -0.007 0.000 0.913 120 V CB 0.722 32.583 31.823 0.064 0.000 0.992 120 V HN 0.385 nan 8.190 nan 0.000 0.449 121 F N 1.376 121.444 119.950 0.197 0.000 2.611 121 F HA 0.895 5.422 4.527 0.000 0.000 0.324 121 F C 0.276 176.136 175.800 0.100 0.000 1.061 121 F CA -0.760 57.312 58.000 0.119 0.000 0.954 121 F CB 2.086 41.138 39.000 0.087 0.000 1.301 121 F HN 0.605 nan 8.300 nan 0.000 0.482 122 A N 0.752 123.655 122.820 0.139 0.000 2.475 122 A HA 0.999 5.319 4.320 0.000 0.000 0.301 122 A C -1.440 176.035 177.584 -0.181 0.000 1.059 122 A CA -0.283 51.642 52.037 -0.187 0.000 0.710 122 A CB 1.568 20.055 19.000 -0.855 0.000 1.288 122 A HN 1.390 nan 8.150 nan 0.000 0.408 123 A N 1.356 124.145 122.820 -0.051 0.000 2.599 123 A HA 0.843 5.163 4.320 0.000 0.000 0.290 123 A C -1.194 176.624 177.584 0.389 0.000 1.101 123 A CA -0.785 51.398 52.037 0.244 0.000 0.674 123 A CB 1.127 20.241 19.000 0.190 0.000 1.277 123 A HN 0.726 nan 8.150 nan 0.000 0.419 124 R N 0.803 121.544 120.500 0.403 0.000 2.532 124 R HA 0.584 4.924 4.340 0.000 0.000 0.295 124 R C -0.239 176.211 176.300 0.251 0.000 0.968 124 R CA -0.117 56.203 56.100 0.367 0.000 0.916 124 R CB 1.639 32.115 30.300 0.294 0.000 1.124 124 R HN 0.958 nan 8.270 nan 0.000 0.463 125 T N -1.722 112.984 114.554 0.253 0.000 2.913 125 T HA 0.153 4.503 4.350 0.000 0.000 0.297 125 T C 1.126 175.905 174.700 0.131 0.000 1.029 125 T CA -0.400 61.816 62.100 0.193 0.000 1.104 125 T CB 1.106 70.127 68.868 0.255 0.000 0.964 125 T HN 0.706 nan 8.240 nan 0.000 0.532 126 T N -2.310 112.302 114.554 0.097 0.000 3.043 126 T HA 0.399 4.749 4.350 0.000 0.000 0.272 126 T C 0.532 175.261 174.700 0.049 0.000 0.990 126 T CA 0.045 62.184 62.100 0.065 0.000 0.897 126 T CB -0.237 68.665 68.868 0.056 0.000 1.111 126 T HN 0.982 nan 8.240 nan 0.000 0.529 127 S N 0.281 116.016 115.700 0.059 0.000 2.671 127 S HA 0.846 5.316 4.470 0.000 0.000 0.277 127 S C -0.482 174.156 174.600 0.062 0.000 1.165 127 S CA -0.710 57.518 58.200 0.048 0.000 0.822 127 S CB 1.200 64.424 63.200 0.041 0.000 1.150 127 S HN 0.637 nan 8.310 nan 0.000 0.479 128 A N 0.774 123.626 122.820 0.053 0.000 2.351 128 A HA 0.632 4.952 4.320 0.000 0.000 0.257 128 A C 0.130 177.756 177.584 0.071 0.000 1.087 128 A CA -0.684 51.396 52.037 0.071 0.000 0.798 128 A CB -0.326 18.708 19.000 0.058 0.000 1.033 128 A HN 0.808 nan 8.150 nan 0.000 0.488 129 L N 0.813 122.088 121.223 0.087 0.000 2.439 129 L HA 0.312 4.652 4.340 0.000 0.000 0.269 129 L C 0.697 177.565 176.870 -0.002 0.000 1.179 129 L CA 0.136 54.980 54.840 0.005 0.000 0.828 129 L CB 0.503 42.492 42.059 -0.118 0.000 1.106 129 L HN 0.815 nan 8.230 nan 0.000 0.467 130 Q N 3.307 123.088 119.800 -0.032 0.000 2.533 130 Q HA 0.304 4.645 4.340 0.000 0.000 0.251 130 Q C -1.061 174.907 176.000 -0.053 0.000 0.966 130 Q CA -0.679 55.112 55.803 -0.020 0.000 0.714 130 Q CB 1.173 29.903 28.738 -0.014 0.000 1.284 130 Q HN 0.431 nan 8.270 nan 0.000 0.478 131 I N 2.799 123.343 120.570 -0.043 0.000 2.618 131 I HA 0.026 4.196 4.170 0.000 0.000 0.284 131 I C 0.503 176.580 176.117 -0.066 0.000 1.146 131 I CA 0.193 61.459 61.300 -0.055 0.000 1.425 131 I CB 0.172 38.180 38.000 0.014 0.000 1.383 131 I HN 0.564 nan 8.210 nan 0.000 0.562 132 N N 5.752 124.388 118.700 -0.106 0.000 2.500 132 N HA 0.043 4.783 4.740 0.000 0.000 0.236 132 N C 0.517 175.970 175.510 -0.095 0.000 1.022 132 N CA -0.460 52.504 53.050 -0.144 0.000 0.935 132 N CB 0.660 38.983 38.487 -0.274 0.000 1.147 132 N HN 0.447 nan 8.380 nan 0.000 0.512 133 D N 1.623 121.985 120.400 -0.063 0.000 2.392 133 D HA -0.099 4.541 4.640 0.000 0.000 0.228 133 D C 0.168 176.444 176.300 -0.040 0.000 1.003 133 D CA 0.633 54.608 54.000 -0.041 0.000 0.917 133 D CB 0.200 40.985 40.800 -0.025 0.000 0.890 133 D HN 0.362 nan 8.370 nan 0.000 0.532 134 D N -0.018 120.353 120.400 -0.049 0.000 2.347 134 D HA -0.034 4.606 4.640 0.000 0.000 0.213 134 D C 1.356 177.653 176.300 -0.004 0.000 0.985 134 D CA 0.523 54.510 54.000 -0.022 0.000 0.879 134 D CB 0.425 41.217 40.800 -0.013 0.000 0.919 134 D HN 0.318 nan 8.370 nan 0.000 0.526 135 E N -0.338 119.849 120.200 -0.022 0.000 2.367 135 E HA 0.126 4.476 4.350 0.000 0.000 0.204 135 E C 0.273 176.859 176.600 -0.023 0.000 0.840 135 E CA 0.279 56.681 56.400 0.002 0.000 1.051 135 E CB 1.581 31.294 29.700 0.021 0.000 1.051 135 E HN -0.036 nan 8.360 nan 0.000 0.509 136 V N 3.582 123.469 119.914 -0.045 0.000 2.487 136 V HA 0.225 4.345 4.120 0.000 0.000 0.298 136 V C 0.863 176.921 176.094 -0.060 0.000 1.028 136 V CA -0.257 62.006 62.300 -0.061 0.000 0.860 136 V CB 1.543 33.334 31.823 -0.053 0.000 0.991 136 V HN 0.201 nan 8.190 nan 0.000 0.427 137 M N 0.542 120.077 119.600 -0.109 0.000 2.414 137 M HA 0.530 5.010 4.480 0.000 0.000 0.251 137 M C -0.063 176.170 176.300 -0.112 0.000 1.116 137 M CA 0.750 55.987 55.300 -0.105 0.000 1.056 137 M CB 0.640 33.162 32.600 -0.130 0.000 1.388 137 M HN 0.561 nan 8.290 nan 0.000 0.487 138 D N -0.024 120.289 120.400 -0.146 0.000 2.694 138 D HA 0.402 5.042 4.640 0.000 0.000 0.260 138 D C -1.967 174.338 176.300 0.009 0.000 1.250 138 D CA -0.257 53.677 54.000 -0.109 0.000 0.763 138 D CB 1.604 42.287 40.800 -0.195 0.000 1.311 138 D HN 0.276 nan 8.370 nan 0.000 0.420 139 Y N -0.471 119.876 120.300 0.079 0.000 2.677 139 Y HA 0.705 5.255 4.550 0.000 0.000 0.334 139 Y C -1.873 174.105 175.900 0.130 0.000 1.196 139 Y CA -0.866 57.301 58.100 0.111 0.000 1.059 139 Y CB 1.132 39.525 38.460 -0.113 0.000 1.315 139 Y HN 0.304 nan 8.280 nan 0.000 0.455 140 Q N 0.968 120.873 119.800 0.175 0.000 2.320 140 Q HA 0.437 4.777 4.340 0.000 0.000 0.272 140 Q C -2.579 173.414 176.000 -0.012 0.000 1.023 140 Q CA -0.452 55.363 55.803 0.021 0.000 0.855 140 Q CB 1.682 30.384 28.738 -0.061 0.000 1.367 140 Q HN 0.751 nan 8.270 nan 0.000 0.406 141 W N 4.090 125.471 121.300 0.135 0.000 2.331 141 W HA 0.604 5.264 4.660 0.001 0.000 0.306 141 W C -0.550 175.991 176.519 0.037 0.000 1.162 141 W CA -0.266 57.137 57.345 0.096 0.000 1.232 141 W CB 0.948 30.476 29.460 0.114 0.000 1.235 141 W HN 0.632 nan 8.180 nan 0.000 0.479 142 C N 1.248 120.688 119.300 0.233 0.000 3.108 142 C HA 0.443 4.903 4.460 0.000 0.000 0.321 142 C C -0.435 174.633 174.990 0.129 0.000 1.357 142 C CA -1.140 57.953 59.018 0.125 0.000 1.562 142 C CB 1.550 29.302 27.740 0.021 0.000 2.003 142 C HN 0.425 nan 8.230 nan 0.000 0.460 143 D N 1.152 121.604 120.400 0.086 0.000 2.264 143 D HA 0.228 4.868 4.640 0.000 0.000 0.250 143 D C 0.814 177.150 176.300 0.060 0.000 1.113 143 D CA -0.270 53.783 54.000 0.089 0.000 0.871 143 D CB 1.335 42.172 40.800 0.061 0.000 1.167 143 D HN 0.507 nan 8.370 nan 0.000 0.447 144 L N 3.836 125.122 121.223 0.104 0.000 2.043 144 L HA -0.225 4.115 4.340 0.000 0.000 0.212 144 L C 2.067 178.909 176.870 -0.047 0.000 1.075 144 L CA 2.076 56.963 54.840 0.079 0.000 0.752 144 L CB -0.616 41.557 42.059 0.191 0.000 0.891 144 L HN 0.513 nan 8.230 nan 0.000 0.432 145 A N -0.768 122.007 122.820 -0.075 0.000 1.917 145 A HA -0.259 4.061 4.320 0.000 0.000 0.219 145 A C 2.004 179.377 177.584 -0.353 0.000 1.182 145 A CA 2.106 54.002 52.037 -0.236 0.000 0.633 145 A CB -0.853 18.066 19.000 -0.134 0.000 0.819 145 A HN 0.593 nan 8.150 nan 0.000 0.448 146 D N -0.394 119.936 120.400 -0.116 0.000 2.123 146 D HA -0.072 4.568 4.640 0.000 0.000 0.200 146 D C 2.102 178.357 176.300 -0.075 0.000 0.976 146 D CA 1.397 55.381 54.000 -0.026 0.000 0.831 146 D CB -0.466 40.343 40.800 0.016 0.000 0.974 146 D HN 0.244 nan 8.370 nan 0.000 0.469 147 V N 1.455 121.301 119.914 -0.113 0.000 2.343 147 V HA -0.204 3.916 4.120 0.000 0.000 0.247 147 V C 2.647 178.608 176.094 -0.221 0.000 1.051 147 V CA 1.097 63.290 62.300 -0.178 0.000 1.036 147 V CB -0.468 31.270 31.823 -0.143 0.000 0.654 147 V HN 0.191 nan 8.190 nan 0.000 0.451 148 L N -1.004 120.097 121.223 -0.204 0.000 2.093 148 L HA -0.148 4.192 4.340 0.000 0.000 0.208 148 L C 2.670 179.460 176.870 -0.133 0.000 1.085 148 L CA 1.274 55.992 54.840 -0.202 0.000 0.755 148 L CB -0.857 41.064 42.059 -0.231 0.000 0.904 148 L HN 0.404 nan 8.230 nan 0.000 0.435 149 H N -0.208 118.816 119.070 -0.077 0.000 2.389 149 H HA -0.051 4.505 4.556 0.000 0.000 0.299 149 H C 2.252 177.542 175.328 -0.064 0.000 1.081 149 H CA 1.279 57.293 56.048 -0.057 0.000 1.345 149 H CB -0.491 29.248 29.762 -0.038 0.000 1.393 149 H HN 0.305 nan 8.280 nan 0.000 0.520 150 G N 0.548 109.369 108.800 0.034 0.000 2.402 150 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 150 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 150 G C 1.916 176.823 174.900 0.012 0.000 1.162 150 G CA 0.528 45.646 45.100 0.030 0.000 0.777 150 G HN 0.319 nan 8.290 nan 0.000 0.539 151 I N 1.035 121.479 120.570 -0.209 0.000 2.286 151 I HA -0.124 4.046 4.170 0.000 0.000 0.248 151 I C 2.059 178.139 176.117 -0.061 0.000 1.115 151 I CA 1.093 62.257 61.300 -0.226 0.000 1.392 151 I CB -0.076 37.729 38.000 -0.324 0.000 1.065 151 I HN 0.059 nan 8.210 nan 0.000 0.418 152 D N 0.785 121.166 120.400 -0.032 0.000 2.183 152 D HA -0.062 4.579 4.640 0.000 0.000 0.203 152 D C 2.179 178.487 176.300 0.015 0.000 0.969 152 D CA 1.342 55.345 54.000 0.005 0.000 0.842 152 D CB 0.005 40.825 40.800 0.033 0.000 0.957 152 D HN 0.338 nan 8.370 nan 0.000 0.484 153 A N 0.244 123.068 122.820 0.007 0.000 1.903 153 A HA 0.013 4.334 4.320 0.000 0.000 0.213 153 A C 1.419 178.975 177.584 -0.048 0.000 1.185 153 A CA 1.414 53.453 52.037 0.002 0.000 0.628 153 A CB -0.087 18.914 19.000 0.003 0.000 0.830 153 A HN 0.255 nan 8.150 nan 0.000 0.446 154 T N -3.344 111.096 114.554 -0.189 0.000 3.504 154 T HA 0.392 4.742 4.350 0.000 0.000 0.286 154 T C -1.964 172.320 174.700 -0.694 0.000 1.530 154 T CA -1.065 60.623 62.100 -0.687 0.000 1.652 154 T CB 1.277 69.519 68.868 -1.043 0.000 0.895 154 T HN 0.169 nan 8.240 nan 0.000 0.674 155 P HA -0.117 nan 4.420 nan 0.000 0.219 155 P C 1.663 178.945 177.300 -0.030 0.000 1.146 155 P CA 0.988 64.074 63.100 -0.023 0.000 0.808 155 P CB -0.223 31.507 31.700 0.050 0.000 0.779 156 W N -0.070 121.270 121.300 0.067 0.000 2.611 156 W HA 0.223 4.883 4.660 0.000 0.000 0.251 156 W C 1.265 177.737 176.519 -0.079 0.000 1.265 156 W CA 0.482 57.837 57.345 0.015 0.000 1.295 156 W CB -1.587 27.880 29.460 0.013 0.000 1.129 156 W HN -0.052 nan 8.180 nan 0.000 0.630 157 A N -0.142 122.376 122.820 -0.502 0.000 2.251 157 A HA 0.328 4.648 4.320 0.000 0.000 0.209 157 A C -0.180 176.858 177.584 -0.910 0.000 1.187 157 A CA 0.222 51.843 52.037 -0.694 0.000 0.823 157 A CB -0.613 17.647 19.000 -1.234 0.000 0.846 157 A HN 0.141 nan 8.150 nan 0.000 0.486 158 F N -1.223 118.668 119.950 -0.099 0.000 2.640 158 F HA 0.464 4.991 4.527 0.000 0.000 0.324 158 F C 0.842 176.484 175.800 -0.263 0.000 1.077 158 F CA -0.889 57.021 58.000 -0.151 0.000 0.965 158 F CB 1.052 39.925 39.000 -0.212 0.000 1.351 158 F HN -0.019 nan 8.300 nan 0.000 0.487 159 S N 2.033 117.537 115.700 -0.325 0.000 2.560 159 S HA 0.145 4.615 4.470 0.000 0.000 0.284 159 S C -1.769 172.370 174.600 -0.769 0.000 1.327 159 S CA -0.796 56.853 58.200 -0.917 0.000 1.055 159 S CB 0.859 62.866 63.200 -1.988 0.000 0.868 159 S HN 0.504 nan 8.310 nan 0.000 0.506 160 P HA -0.092 nan 4.420 nan 0.000 0.218 160 P C 1.296 178.452 177.300 -0.240 0.000 1.149 160 P CA 1.393 64.342 63.100 -0.252 0.000 0.817 160 P CB -0.256 31.432 31.700 -0.020 0.000 0.785 161 W N -0.315 120.744 121.300 -0.402 0.000 2.436 161 W HA 0.096 4.756 4.660 -0.000 0.000 0.284 161 W C 2.396 178.766 176.519 -0.248 0.000 1.225 161 W CA 0.442 57.557 57.345 -0.383 0.000 1.271 161 W CB -1.612 27.451 29.460 -0.662 0.000 1.114 161 W HN -0.195 nan 8.180 nan 0.000 0.559 162 M N 1.146 120.376 119.600 -0.618 0.000 2.117 162 M HA -0.187 4.293 4.480 0.000 0.000 0.262 162 M C 1.727 177.991 176.300 -0.060 0.000 1.065 162 M CA 2.195 57.309 55.300 -0.309 0.000 1.114 162 M CB -0.427 31.851 32.600 -0.537 0.000 1.361 162 M HN 0.019 nan 8.290 nan 0.000 0.408 163 V N 1.145 120.977 119.914 -0.137 0.000 2.295 163 V HA -0.312 3.808 4.120 0.000 0.000 0.246 163 V C 2.444 178.540 176.094 0.003 0.000 1.049 163 V CA 2.192 64.460 62.300 -0.052 0.000 1.024 163 V CB -0.718 31.090 31.823 -0.025 0.000 0.648 163 V HN 0.567 nan 8.190 nan 0.000 0.447 164 M N -0.753 118.867 119.600 0.033 0.000 2.159 164 M HA -0.254 4.226 4.480 0.000 0.000 0.263 164 M C 2.345 178.670 176.300 0.042 0.000 1.063 164 M CA 1.903 57.272 55.300 0.115 0.000 1.110 164 M CB -0.506 32.273 32.600 0.298 0.000 1.374 164 M HN 0.360 nan 8.290 nan 0.000 0.411 165 Q N 0.117 119.843 119.800 -0.123 0.000 2.046 165 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 165 Q C 2.232 178.181 176.000 -0.085 0.000 0.975 165 Q CA 1.604 57.326 55.803 -0.135 0.000 0.836 165 Q CB -0.257 28.422 28.738 -0.098 0.000 0.896 165 Q HN 0.589 nan 8.270 nan 0.000 0.428 166 A N 0.711 123.492 122.820 -0.064 0.000 2.121 166 A HA -0.119 4.201 4.320 0.000 0.000 0.218 166 A C 2.093 179.592 177.584 -0.143 0.000 1.154 166 A CA 1.581 53.501 52.037 -0.196 0.000 0.679 166 A CB -0.547 18.404 19.000 -0.082 0.000 0.795 166 A HN 0.499 nan 8.150 nan 0.000 0.458 167 T N -2.313 112.200 114.554 -0.068 0.000 3.081 167 T HA 0.038 4.388 4.350 0.000 0.000 0.255 167 T C 0.697 175.362 174.700 -0.059 0.000 1.113 167 T CA 0.090 62.162 62.100 -0.047 0.000 1.082 167 T CB -0.489 68.382 68.868 0.004 0.000 0.939 167 T HN 0.414 nan 8.240 nan 0.000 0.506 168 N N 1.719 120.364 118.700 -0.092 0.000 2.452 168 N HA 0.074 4.814 4.740 0.000 0.000 0.266 168 N C 1.233 176.611 175.510 -0.221 0.000 1.175 168 N CA -0.203 52.737 53.050 -0.183 0.000 0.945 168 N CB 0.842 39.073 38.487 -0.427 0.000 1.063 168 N HN 0.273 nan 8.380 nan 0.000 0.472 169 R N 3.048 123.445 120.500 -0.170 0.000 2.096 169 R HA -0.207 4.133 4.340 0.000 0.000 0.240 169 R C 0.826 177.019 176.300 -0.177 0.000 1.139 169 R CA 1.981 57.993 56.100 -0.146 0.000 0.952 169 R CB 0.156 30.394 30.300 -0.104 0.000 0.854 169 R HN 0.609 nan 8.270 nan 0.000 0.436 170 E N 0.063 120.130 120.200 -0.221 0.000 2.072 170 E HA -0.112 4.238 4.350 0.000 0.000 0.191 170 E C 1.796 178.253 176.600 -0.239 0.000 0.985 170 E CA 1.452 57.725 56.400 -0.212 0.000 0.801 170 E CB -0.318 29.248 29.700 -0.223 0.000 0.750 170 E HN 0.463 nan 8.360 nan 0.000 0.452 171 A N 0.867 123.482 122.820 -0.342 0.000 1.902 171 A HA -0.189 4.131 4.320 0.000 0.000 0.217 171 A C 2.180 179.586 177.584 -0.296 0.000 1.181 171 A CA 1.730 53.576 52.037 -0.319 0.000 0.623 171 A CB -0.471 18.314 19.000 -0.358 0.000 0.818 171 A HN 0.145 nan 8.150 nan 0.000 0.443 172 R N -0.043 120.292 120.500 -0.274 0.000 2.096 172 R HA -0.134 4.206 4.340 0.000 0.000 0.235 172 R C 2.019 178.212 176.300 -0.178 0.000 1.127 172 R CA 1.789 57.742 56.100 -0.244 0.000 0.968 172 R CB -0.213 29.971 30.300 -0.193 0.000 0.861 172 R HN 0.519 nan 8.270 nan 0.000 0.440 173 K N -0.399 119.911 120.400 -0.149 0.000 2.097 173 K HA -0.091 4.229 4.320 0.000 0.000 0.206 173 K C 2.155 178.702 176.600 -0.089 0.000 1.049 173 K CA 1.029 57.251 56.287 -0.108 0.000 0.933 173 K CB 0.022 32.465 32.500 -0.095 0.000 0.717 173 K HN 0.069 nan 8.250 nan 0.000 0.442 174 R N 0.951 121.395 120.500 -0.094 0.000 2.092 174 R HA -0.016 4.324 4.340 0.000 0.000 0.231 174 R C 2.286 178.592 176.300 0.010 0.000 1.119 174 R CA 0.975 57.063 56.100 -0.021 0.000 0.970 174 R CB -0.861 29.424 30.300 -0.025 0.000 0.864 174 R HN 0.241 nan 8.270 nan 0.000 0.440 175 L N 0.285 121.437 121.223 -0.117 0.000 2.046 175 L HA -0.143 4.197 4.340 0.000 0.000 0.208 175 L C 2.550 179.379 176.870 -0.068 0.000 1.077 175 L CA 1.479 56.261 54.840 -0.095 0.000 0.747 175 L CB -0.576 41.376 42.059 -0.178 0.000 0.896 175 L HN 0.188 nan 8.230 nan 0.000 0.432 176 S N -0.185 115.475 115.700 -0.067 0.000 2.382 176 S HA -0.183 4.287 4.470 0.000 0.000 0.228 176 S C 2.119 176.669 174.600 -0.084 0.000 1.027 176 S CA 1.219 59.384 58.200 -0.058 0.000 0.991 176 S CB -0.091 63.071 63.200 -0.064 0.000 0.823 176 S HN 0.445 nan 8.310 nan 0.000 0.469 177 A N -0.019 122.751 122.820 -0.084 0.000 1.972 177 A HA 0.069 4.389 4.320 0.000 0.000 0.219 177 A C 1.638 179.060 177.584 -0.270 0.000 1.169 177 A CA 1.112 53.062 52.037 -0.145 0.000 0.635 177 A CB -0.829 18.090 19.000 -0.135 0.000 0.810 177 A HN 0.610 nan 8.150 nan 0.000 0.446 178 F N 0.611 120.281 119.950 -0.466 0.000 2.802 178 F HA -0.005 4.523 4.527 0.000 0.000 0.300 178 F C 2.385 177.826 175.800 -0.598 0.000 1.168 178 F CA 1.340 58.916 58.000 -0.706 0.000 1.433 178 F CB -0.177 37.957 39.000 -1.443 0.000 1.115 178 F HN 0.336 nan 8.300 nan 0.000 0.582 179 T N -3.174 111.261 114.554 -0.198 0.000 3.100 179 T HA -0.021 4.329 4.350 0.000 0.000 0.253 179 T C 0.894 175.586 174.700 -0.012 0.000 1.118 179 T CA -0.186 61.915 62.100 0.002 0.000 1.058 179 T CB -0.215 68.691 68.868 0.064 0.000 0.953 179 T HN 0.246 nan 8.240 nan 0.000 0.515 180 Q N 1.230 120.980 119.800 -0.084 0.000 2.364 180 Q HA 0.243 4.583 4.340 0.000 0.000 0.267 180 Q C -0.361 175.609 176.000 -0.050 0.000 0.999 180 Q CA -0.395 55.363 55.803 -0.075 0.000 0.886 180 Q CB 0.543 29.208 28.738 -0.120 0.000 1.243 180 Q HN 0.553 nan 8.270 nan 0.000 0.415 181 L N 4.211 125.414 121.223 -0.032 0.000 2.462 181 L HA 0.133 4.473 4.340 0.000 0.000 0.272 181 L C -0.740 176.108 176.870 -0.037 0.000 1.166 181 L CA 0.078 54.905 54.840 -0.022 0.000 0.880 181 L CB 0.258 42.306 42.059 -0.018 0.000 1.142 181 L HN 0.498 nan 8.230 nan 0.000 0.473 182 K N 7.017 127.400 120.400 -0.030 0.000 2.425 182 K HA 0.458 4.778 4.320 0.000 0.000 0.259 182 K C -0.548 176.037 176.600 -0.024 0.000 0.978 182 K CA -0.368 55.897 56.287 -0.036 0.000 0.883 182 K CB 1.554 34.031 32.500 -0.039 0.000 1.110 182 K HN 0.608 nan 8.250 nan 0.000 0.436 183 L N 0.000 121.207 121.223 -0.026 0.000 2.949 183 L HA 0.000 4.340 4.340 0.000 0.000 0.249 183 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 183 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502