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 3bxc_1_F DATA FIRST_RESID 5 DATA SEQUENCE ITENMHMKLY MEGTVNNHHF KCTSEGEGKP YEGTQTMRIK VVEGGPLPFA DATA SEQUENCE FDILATSFXX XSKTFINHTQ GIPDFFKQSF PEGFTWERVT TYEDGGVLTA DATA SEQUENCE TQDTSLQDGC LIYNVKIRGV NFPSNGPVMQ KKTLGWEAST EMLYPADGGL DATA SEQUENCE EGRSDMALKL VGGGHLICNL KTTYRSKKPA KNLKMPGVYY VDRRLERIKE DATA SEQUENCE ADKETYVEQH EVAVARYCDL P 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.187 176.117 0.116 0.000 1.063 5 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 5 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 6 T N 0.433 115.041 114.554 0.090 0.000 2.938 6 T HA 0.500 4.851 4.350 0.000 0.000 0.285 6 T C 0.913 175.718 174.700 0.174 0.000 1.028 6 T CA -0.404 61.761 62.100 0.109 0.000 1.005 6 T CB 2.553 71.449 68.868 0.047 0.000 1.157 6 T HN 0.513 nan 8.240 nan 0.000 0.550 7 E N 0.716 120.972 120.200 0.094 0.000 2.160 7 E HA -0.086 4.264 4.350 0.000 0.000 0.195 7 E C 0.042 176.715 176.600 0.121 0.000 0.991 7 E CA 1.188 57.654 56.400 0.110 0.000 0.810 7 E CB -0.007 29.710 29.700 0.028 0.000 0.742 7 E HN 0.587 nan 8.360 nan 0.000 0.466 8 N N 0.478 119.227 118.700 0.081 0.000 2.399 8 N HA 0.240 4.980 4.740 0.000 0.000 0.284 8 N C -0.903 174.623 175.510 0.027 0.000 1.025 8 N CA -0.294 52.788 53.050 0.053 0.000 0.885 8 N CB 1.554 40.054 38.487 0.022 0.000 1.339 8 N HN 0.050 nan 8.380 nan 0.000 0.487 9 M N 1.309 120.934 119.600 0.041 0.000 2.591 9 M HA 0.413 4.893 4.480 0.000 0.000 0.306 9 M C -0.520 175.757 176.300 -0.039 0.000 1.190 9 M CA -0.598 54.733 55.300 0.051 0.000 0.889 9 M CB 2.639 35.288 32.600 0.082 0.000 1.728 9 M HN 0.363 nan 8.290 nan 0.000 0.458 10 H N 2.061 121.197 119.070 0.110 0.000 2.676 10 H HA 0.800 5.356 4.556 0.000 0.000 0.352 10 H C -0.700 174.641 175.328 0.023 0.000 1.193 10 H CA -0.553 55.530 56.048 0.059 0.000 1.243 10 H CB 2.302 32.075 29.762 0.018 0.000 1.751 10 H HN 0.622 nan 8.280 nan 0.000 0.567 11 M N 0.217 119.873 119.600 0.094 0.000 2.414 11 M HA 0.498 4.979 4.480 0.000 0.000 0.287 11 M C -1.977 174.264 176.300 -0.097 0.000 1.181 11 M CA -0.906 54.335 55.300 -0.098 0.000 0.933 11 M CB 2.960 35.441 32.600 -0.198 0.000 1.732 11 M HN 0.283 nan 8.290 nan 0.000 0.486 12 K N 2.496 122.802 120.400 -0.157 0.000 2.324 12 K HA 0.846 5.166 4.320 0.000 0.000 0.253 12 K C -1.593 174.965 176.600 -0.070 0.000 0.932 12 K CA -0.725 55.510 56.287 -0.087 0.000 0.799 12 K CB 3.434 35.895 32.500 -0.065 0.000 1.154 12 K HN 0.771 nan 8.250 nan 0.000 0.425 13 L N 1.699 122.943 121.223 0.036 0.000 2.333 13 L HA 0.598 4.938 4.340 0.000 0.000 0.263 13 L C -1.808 175.161 176.870 0.165 0.000 1.014 13 L CA -0.797 54.165 54.840 0.203 0.000 0.820 13 L CB 1.497 43.794 42.059 0.397 0.000 1.352 13 L HN 0.614 nan 8.230 nan 0.000 0.421 14 Y N 4.118 124.515 120.300 0.162 0.000 2.301 14 Y HA 0.480 5.030 4.550 0.000 0.000 0.325 14 Y C -0.813 175.124 175.900 0.062 0.000 1.103 14 Y CA -0.664 57.499 58.100 0.105 0.000 1.182 14 Y CB 1.746 40.245 38.460 0.065 0.000 1.139 14 Y HN 0.551 nan 8.280 nan 0.000 0.443 15 M N 4.355 124.144 119.600 0.316 0.000 2.535 15 M HA 0.589 5.069 4.480 0.000 0.000 0.314 15 M C -1.506 174.822 176.300 0.046 0.000 1.153 15 M CA -0.348 55.028 55.300 0.126 0.000 0.924 15 M CB 2.321 34.974 32.600 0.088 0.000 1.710 15 M HN 0.748 nan 8.290 nan 0.000 0.451 16 E N 2.934 123.049 120.200 -0.141 0.000 2.363 16 E HA 0.703 5.054 4.350 0.000 0.000 0.281 16 E C -1.607 174.668 176.600 -0.543 0.000 0.953 16 E CA -0.577 55.609 56.400 -0.357 0.000 0.778 16 E CB 2.360 31.947 29.700 -0.188 0.000 1.220 16 E HN 0.945 nan 8.360 nan 0.000 0.431 17 G N 1.032 109.236 108.800 -0.993 0.000 2.341 17 G HA2 0.411 4.371 3.960 0.000 0.000 0.299 17 G HA3 0.411 4.371 3.960 0.000 0.000 0.299 17 G C -1.395 173.115 174.900 -0.649 0.000 1.274 17 G CA -0.362 44.322 45.100 -0.693 0.000 0.853 17 G HN 0.403 nan 8.290 nan 0.000 0.493 18 T N -0.018 114.448 114.554 -0.148 0.000 2.928 18 T HA 0.564 4.914 4.350 0.000 0.000 0.296 18 T C -1.105 173.700 174.700 0.175 0.000 1.000 18 T CA -0.247 61.913 62.100 0.101 0.000 0.989 18 T CB 1.731 70.654 68.868 0.093 0.000 1.005 18 T HN 0.676 nan 8.240 nan 0.000 0.442 19 V N 4.923 124.979 119.914 0.236 0.000 2.326 19 V HA 0.391 4.511 4.120 0.000 0.000 0.281 19 V C -0.040 176.091 176.094 0.061 0.000 1.015 19 V CA -0.916 61.351 62.300 -0.056 0.000 0.823 19 V CB 0.986 32.346 31.823 -0.771 0.000 1.009 19 V HN 1.016 nan 8.190 nan 0.000 0.436 20 N N 4.642 123.401 118.700 0.097 0.000 2.727 20 N HA -0.191 4.550 4.740 0.000 0.000 0.251 20 N C 0.617 176.229 175.510 0.170 0.000 1.040 20 N CA 0.917 54.051 53.050 0.140 0.000 0.712 20 N CB -1.149 37.417 38.487 0.133 0.000 0.912 20 N HN 0.816 nan 8.380 nan 0.000 0.545 21 N N -0.958 117.834 118.700 0.154 0.000 2.708 21 N HA -0.280 4.460 4.740 0.000 0.000 0.251 21 N C -1.069 174.552 175.510 0.185 0.000 1.123 21 N CA 1.046 54.181 53.050 0.142 0.000 0.739 21 N CB -0.887 37.661 38.487 0.101 0.000 1.113 21 N HN 0.641 nan 8.380 nan 0.000 0.561 22 H N 0.779 119.968 119.070 0.198 0.000 2.673 22 H HA 0.123 4.679 4.556 0.000 0.000 0.293 22 H C -0.203 175.347 175.328 0.370 0.000 1.065 22 H CA -0.253 55.957 56.048 0.269 0.000 1.236 22 H CB 0.332 30.273 29.762 0.300 0.000 1.389 22 H HN 0.211 nan 8.280 nan 0.000 0.481 23 H N 6.038 125.220 119.070 0.186 0.000 2.707 23 H HA 0.145 4.701 4.556 0.000 0.000 0.359 23 H C -0.779 174.774 175.328 0.376 0.000 1.113 23 H CA 0.354 56.508 56.048 0.177 0.000 1.422 23 H CB 0.425 30.204 29.762 0.027 0.000 1.443 23 H HN 0.545 nan 8.280 nan 0.000 0.591 24 F N 1.032 120.782 119.950 -0.333 0.000 2.779 24 F HA 0.623 5.150 4.527 0.000 0.000 0.316 24 F C -1.916 173.788 175.800 -0.161 0.000 1.164 24 F CA -1.145 56.818 58.000 -0.061 0.000 0.924 24 F CB 1.378 40.456 39.000 0.131 0.000 1.348 24 F HN 0.321 nan 8.300 nan 0.000 0.467 25 K N 0.905 121.430 120.400 0.209 0.000 2.532 25 K HA 0.762 5.082 4.320 0.000 0.000 0.265 25 K C -1.993 174.812 176.600 0.342 0.000 0.948 25 K CA -0.674 55.711 56.287 0.163 0.000 0.842 25 K CB 2.473 35.063 32.500 0.150 0.000 1.392 25 K HN 0.888 nan 8.250 nan 0.000 0.436 26 C N 0.418 119.916 119.300 0.330 0.000 3.173 26 C HA 0.727 5.188 4.460 0.000 0.000 0.310 26 C C -0.383 174.775 174.990 0.280 0.000 1.306 26 C CA -0.643 58.591 59.018 0.361 0.000 1.426 26 C CB 1.965 30.036 27.740 0.551 0.000 1.800 26 C HN 0.974 nan 8.230 nan 0.000 0.470 27 T N -0.819 113.862 114.554 0.211 0.000 2.864 27 T HA 0.939 5.289 4.350 0.000 0.000 0.299 27 T C -0.755 174.024 174.700 0.132 0.000 1.166 27 T CA -0.274 61.880 62.100 0.089 0.000 1.007 27 T CB 1.752 70.576 68.868 -0.074 0.000 1.219 27 T HN 1.627 nan 8.240 nan 0.000 0.506 28 S N -0.136 115.619 115.700 0.092 0.000 2.587 28 S HA 0.695 5.165 4.470 0.000 0.000 0.269 28 S C -1.953 172.671 174.600 0.039 0.000 1.154 28 S CA -1.025 57.216 58.200 0.069 0.000 0.824 28 S CB 1.871 65.131 63.200 0.100 0.000 1.118 28 S HN 0.961 nan 8.310 nan 0.000 0.462 29 E N -0.223 119.990 120.200 0.022 0.000 2.367 29 E HA 0.725 5.076 4.350 0.000 0.000 0.273 29 E C -0.346 176.267 176.600 0.023 0.000 0.903 29 E CA -1.347 55.066 56.400 0.021 0.000 0.764 29 E CB 2.278 31.991 29.700 0.022 0.000 1.252 29 E HN 1.044 nan 8.360 nan 0.000 0.446 30 G N 1.010 109.828 108.800 0.031 0.000 2.550 30 G HA2 0.491 4.451 3.960 0.000 0.000 0.293 30 G HA3 0.491 4.451 3.960 0.000 0.000 0.293 30 G C -1.650 173.251 174.900 0.001 0.000 1.402 30 G CA -0.647 44.455 45.100 0.004 0.000 0.784 30 G HN 0.469 nan 8.290 nan 0.000 0.482 31 E N -0.798 119.349 120.200 -0.088 0.000 2.413 31 E HA 0.774 5.124 4.350 0.000 0.000 0.277 31 E C -0.371 176.121 176.600 -0.181 0.000 0.958 31 E CA -0.513 55.772 56.400 -0.191 0.000 0.779 31 E CB 1.681 31.191 29.700 -0.316 0.000 1.278 31 E HN 1.655 nan 8.360 nan 0.000 0.456 32 G N 0.528 109.292 108.800 -0.060 0.000 2.548 32 G HA2 0.490 4.450 3.960 0.000 0.000 0.301 32 G HA3 0.490 4.450 3.960 0.000 0.000 0.301 32 G C -1.551 173.547 174.900 0.329 0.000 1.349 32 G CA -0.942 44.195 45.100 0.061 0.000 0.792 32 G HN 0.280 nan 8.290 nan 0.000 0.481 33 K N 1.449 122.045 120.400 0.328 0.000 2.419 33 K HA 0.364 4.685 4.320 0.000 0.000 0.244 33 K C -1.854 174.906 176.600 0.267 0.000 1.045 33 K CA -1.781 54.667 56.287 0.268 0.000 1.004 33 K CB 2.526 35.136 32.500 0.184 0.000 1.376 33 K HN 0.052 nan 8.250 nan 0.000 0.460 34 P HA -0.206 nan 4.420 nan 0.000 0.217 34 P C 0.228 177.383 177.300 -0.242 0.000 1.148 34 P CA 1.430 64.321 63.100 -0.349 0.000 0.834 34 P CB 0.104 31.412 31.700 -0.655 0.000 0.783 35 Y N -1.156 119.156 120.300 0.019 0.000 2.500 35 Y HA 0.103 4.654 4.550 0.000 0.000 0.270 35 Y C 1.830 177.768 175.900 0.063 0.000 1.134 35 Y CA 0.495 58.620 58.100 0.040 0.000 1.293 35 Y CB -0.318 38.157 38.460 0.024 0.000 1.063 35 Y HN 0.044 nan 8.280 nan 0.000 0.534 36 E N -0.795 119.523 120.200 0.197 0.000 2.481 36 E HA 0.195 4.545 4.350 0.000 0.000 0.198 36 E C 1.476 178.149 176.600 0.122 0.000 1.027 36 E CA 0.399 56.886 56.400 0.145 0.000 0.900 36 E CB 0.415 30.196 29.700 0.135 0.000 0.993 36 E HN 0.419 nan 8.360 nan 0.000 0.482 37 G N 2.597 111.475 108.800 0.129 0.000 2.166 37 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 37 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 37 G C 0.521 175.484 174.900 0.105 0.000 0.986 37 G CA 0.963 46.136 45.100 0.121 0.000 0.683 37 G HN 0.389 nan 8.290 nan 0.000 0.527 38 T N -2.146 112.479 114.554 0.119 0.000 2.928 38 T HA 0.714 5.065 4.350 0.000 0.000 0.284 38 T C -0.364 174.307 174.700 -0.048 0.000 1.008 38 T CA 0.347 62.453 62.100 0.010 0.000 1.057 38 T CB 2.058 70.995 68.868 0.115 0.000 1.018 38 T HN 1.418 nan 8.240 nan 0.000 0.493 39 Q N 0.146 119.764 119.800 -0.303 0.000 2.594 39 Q HA 0.573 4.913 4.340 0.000 0.000 0.278 39 Q C -1.801 174.017 176.000 -0.303 0.000 0.961 39 Q CA -1.065 54.519 55.803 -0.365 0.000 0.844 39 Q CB 1.395 29.755 28.738 -0.630 0.000 1.475 39 Q HN 0.613 nan 8.270 nan 0.000 0.389 40 T N 1.860 116.310 114.554 -0.173 0.000 2.893 40 T HA 0.730 5.080 4.350 0.000 0.000 0.293 40 T C -1.227 173.426 174.700 -0.079 0.000 1.027 40 T CA -0.608 61.467 62.100 -0.041 0.000 0.988 40 T CB 1.468 70.372 68.868 0.061 0.000 1.043 40 T HN 0.658 nan 8.240 nan 0.000 0.461 41 M N 2.432 121.993 119.600 -0.064 0.000 2.267 41 M HA 0.499 4.980 4.480 0.000 0.000 0.289 41 M C -1.507 174.716 176.300 -0.128 0.000 1.043 41 M CA -0.403 54.852 55.300 -0.076 0.000 0.928 41 M CB 1.760 34.322 32.600 -0.064 0.000 1.613 41 M HN 0.416 nan 8.290 nan 0.000 0.450 42 R N 5.114 125.549 120.500 -0.109 0.000 2.246 42 R HA 0.717 5.057 4.340 0.000 0.000 0.332 42 R C -1.214 174.962 176.300 -0.207 0.000 0.974 42 R CA -0.314 55.679 56.100 -0.179 0.000 0.837 42 R CB 0.880 31.173 30.300 -0.012 0.000 1.145 42 R HN 0.672 nan 8.270 nan 0.000 0.467 43 I N 2.388 122.715 120.570 -0.406 0.000 2.562 43 I HA 0.406 4.576 4.170 0.000 0.000 0.301 43 I C -0.169 175.817 176.117 -0.218 0.000 1.003 43 I CA -0.869 60.263 61.300 -0.279 0.000 1.127 43 I CB 1.878 39.621 38.000 -0.428 0.000 1.304 43 I HN 0.312 nan 8.210 nan 0.000 0.446 44 K N 4.047 124.455 120.400 0.013 0.000 2.371 44 K HA 0.579 4.899 4.320 0.000 0.000 0.251 44 K C -1.340 175.355 176.600 0.158 0.000 0.934 44 K CA -0.877 55.468 56.287 0.096 0.000 0.798 44 K CB 2.846 35.430 32.500 0.141 0.000 1.204 44 K HN 0.219 nan 8.250 nan 0.000 0.427 45 V N 3.425 123.432 119.914 0.155 0.000 2.356 45 V HA 0.007 4.127 4.120 0.000 0.000 0.258 45 V C 0.974 177.169 176.094 0.167 0.000 1.065 45 V CA -0.245 62.176 62.300 0.201 0.000 0.935 45 V CB 0.704 32.625 31.823 0.163 0.000 1.061 45 V HN 0.736 nan 8.190 nan 0.000 0.484 46 V N 1.187 121.210 119.914 0.182 0.000 3.647 46 V HA 0.447 4.567 4.120 0.000 0.000 0.279 46 V C 0.500 176.688 176.094 0.157 0.000 1.314 46 V CA 0.521 62.908 62.300 0.146 0.000 1.125 46 V CB -0.387 31.515 31.823 0.131 0.000 0.907 46 V HN 0.819 nan 8.190 nan 0.000 0.434 47 E N -0.657 119.661 120.200 0.197 0.000 2.354 47 E HA 0.513 4.863 4.350 0.000 0.000 0.283 47 E C 0.395 177.156 176.600 0.267 0.000 0.938 47 E CA -0.079 56.448 56.400 0.212 0.000 0.777 47 E CB 1.812 31.651 29.700 0.232 0.000 1.222 47 E HN 0.314 nan 8.360 nan 0.000 0.423 48 G N 1.816 110.770 108.800 0.256 0.000 2.195 48 G HA2 -0.223 3.738 3.960 0.000 0.000 0.246 48 G HA3 -0.223 3.738 3.960 0.000 0.000 0.246 48 G C 0.422 175.466 174.900 0.240 0.000 0.984 48 G CA -0.150 45.147 45.100 0.328 0.000 0.633 48 G HN 0.706 nan 8.290 nan 0.000 0.525 49 G N 0.605 109.496 108.800 0.152 0.000 2.420 49 G HA2 0.645 4.605 3.960 0.000 0.000 0.284 49 G HA3 0.645 4.605 3.960 0.000 0.000 0.284 49 G C -1.600 173.330 174.900 0.050 0.000 1.177 49 G CA -0.470 44.670 45.100 0.067 0.000 0.841 49 G HN 0.287 nan 8.290 nan 0.000 0.527 50 P HA 0.352 nan 4.420 nan 0.000 0.281 50 P C -0.210 176.993 177.300 -0.161 0.000 1.249 50 P CA -0.662 62.398 63.100 -0.066 0.000 0.810 50 P CB 1.069 32.728 31.700 -0.069 0.000 1.008 51 L N 3.603 124.640 121.223 -0.310 0.000 2.380 51 L HA 0.211 4.551 4.340 0.000 0.000 0.273 51 L C -1.392 175.105 176.870 -0.621 0.000 1.138 51 L CA -1.509 52.937 54.840 -0.657 0.000 0.832 51 L CB 0.502 41.893 42.059 -1.113 0.000 1.124 51 L HN 0.303 nan 8.230 nan 0.000 0.454 52 P HA -0.009 nan 4.420 nan 0.000 0.245 52 P C -0.638 176.527 177.300 -0.226 0.000 1.212 52 P CA 0.609 63.496 63.100 -0.356 0.000 0.774 52 P CB -0.049 31.462 31.700 -0.314 0.000 0.999 53 F N -2.344 117.458 119.950 -0.247 0.000 2.593 53 F HA 0.825 5.352 4.527 0.000 0.000 0.320 53 F C -0.187 175.501 175.800 -0.186 0.000 1.060 53 F CA -2.842 55.015 58.000 -0.237 0.000 0.940 53 F CB 0.361 39.157 39.000 -0.340 0.000 1.268 53 F HN -0.271 nan 8.300 nan 0.000 0.475 54 A N 1.777 124.667 122.820 0.116 0.000 2.540 54 A HA 0.133 4.453 4.320 0.000 0.000 0.239 54 A C 0.359 178.063 177.584 0.199 0.000 1.061 54 A CA -0.087 51.997 52.037 0.078 0.000 0.758 54 A CB -0.501 18.513 19.000 0.022 0.000 0.991 54 A HN 0.996 nan 8.150 nan 0.000 0.502 55 F N 0.989 120.939 119.950 -0.000 0.000 2.558 55 F HA -0.047 4.480 4.527 0.000 0.000 0.298 55 F C 1.440 177.343 175.800 0.172 0.000 1.119 55 F CA 1.395 59.426 58.000 0.053 0.000 1.451 55 F CB 0.204 39.185 39.000 -0.031 0.000 1.091 55 F HN 0.701 nan 8.300 nan 0.000 0.563 56 D N 1.148 121.720 120.400 0.285 0.000 2.218 56 D HA -0.194 4.447 4.640 0.000 0.000 0.204 56 D C 2.318 178.912 176.300 0.490 0.000 0.976 56 D CA 1.760 55.968 54.000 0.346 0.000 0.853 56 D CB -0.346 40.486 40.800 0.054 0.000 0.939 56 D HN 0.577 nan 8.370 nan 0.000 0.481 57 I N -1.985 118.755 120.570 0.283 0.000 3.001 57 I HA -0.095 4.075 4.170 0.000 0.000 0.268 57 I C 1.668 177.872 176.117 0.145 0.000 1.267 57 I CA 0.786 62.271 61.300 0.308 0.000 1.472 57 I CB -0.255 37.761 38.000 0.025 0.000 1.089 57 I HN -0.117 nan 8.210 nan 0.000 0.468 58 L N 0.860 122.072 121.223 -0.018 0.000 2.554 58 L HA 0.310 4.650 4.340 0.000 0.000 0.225 58 L C 2.876 179.808 176.870 0.102 0.000 1.104 58 L CA 0.429 55.219 54.840 -0.084 0.000 0.866 58 L CB -0.531 41.353 42.059 -0.291 0.000 1.047 58 L HN 0.249 nan 8.230 nan 0.000 0.468 59 A N 1.470 124.425 122.820 0.225 0.000 1.870 59 A HA -0.330 3.990 4.320 0.000 0.000 0.219 59 A C 2.430 180.157 177.584 0.237 0.000 1.224 59 A CA 2.990 55.241 52.037 0.357 0.000 0.650 59 A CB -1.305 17.931 19.000 0.393 0.000 0.836 59 A HN 0.499 nan 8.150 nan 0.000 0.454 60 T N -3.124 111.432 114.554 0.004 0.000 3.025 60 T HA -0.028 4.322 4.350 0.000 0.000 0.270 60 T C 1.480 176.140 174.700 -0.067 0.000 1.126 60 T CA 1.639 63.667 62.100 -0.120 0.000 1.105 60 T CB -0.392 68.300 68.868 -0.294 0.000 0.884 60 T HN 0.245 nan 8.240 nan 0.000 0.522 61 S N 0.233 115.946 115.700 0.021 0.000 2.593 61 S HA 0.383 4.853 4.470 0.000 0.000 0.217 61 S C -0.005 174.588 174.600 -0.012 0.000 0.966 61 S CA -0.442 57.809 58.200 0.085 0.000 0.914 61 S CB -0.262 62.933 63.200 -0.007 0.000 0.776 61 S HN 0.519 nan 8.310 nan 0.000 0.523 67 K N 0.833 121.274 120.400 0.069 0.000 2.439 67 K HA 0.051 4.372 4.320 0.000 0.000 0.197 67 K C 1.568 178.011 176.600 -0.261 0.000 1.041 67 K CA 1.118 57.166 56.287 -0.399 0.000 0.970 67 K CB -0.619 31.172 32.500 -1.182 0.000 0.773 67 K HN 0.619 nan 8.250 nan 0.000 0.479 68 T N 0.278 114.956 114.554 0.207 0.000 3.055 68 T HA 0.013 4.363 4.350 0.000 0.000 0.265 68 T C 0.572 175.169 174.700 -0.171 0.000 1.111 68 T CA 0.480 62.659 62.100 0.132 0.000 1.118 68 T CB -0.170 68.843 68.868 0.242 0.000 0.909 68 T HN 0.032 nan 8.240 nan 0.000 0.501 69 F N 1.891 121.870 119.950 0.048 0.000 2.759 69 F HA 0.468 4.995 4.527 0.000 0.000 0.322 69 F C 0.070 175.863 175.800 -0.013 0.000 1.199 69 F CA -0.965 57.040 58.000 0.008 0.000 1.272 69 F CB -0.454 38.558 39.000 0.020 0.000 1.467 69 F HN 0.028 nan 8.300 nan 0.000 0.561 70 I N 0.850 121.476 120.570 0.093 0.000 2.418 70 I HA 0.189 4.359 4.170 0.000 0.000 0.287 70 I C -0.065 176.137 176.117 0.142 0.000 1.008 70 I CA -1.046 60.314 61.300 0.101 0.000 1.104 70 I CB 1.414 39.487 38.000 0.121 0.000 1.264 70 I HN 0.036 nan 8.210 nan 0.000 0.438 71 N N 5.338 124.079 118.700 0.069 0.000 2.416 71 N HA -0.016 4.724 4.740 0.000 0.000 0.271 71 N C -0.523 175.001 175.510 0.023 0.000 1.245 71 N CA 0.253 53.351 53.050 0.079 0.000 0.940 71 N CB 0.057 38.582 38.487 0.064 0.000 1.175 71 N HN 0.395 nan 8.380 nan 0.000 0.483 72 H N 1.555 120.626 119.070 0.001 0.000 2.788 72 H HA 0.176 4.732 4.556 0.000 0.000 0.254 72 H C 0.613 175.930 175.328 -0.017 0.000 1.541 72 H CA -0.336 55.688 56.048 -0.041 0.000 1.295 72 H CB 0.005 29.719 29.762 -0.080 0.000 1.592 72 H HN 0.477 nan 8.280 nan 0.000 0.545 73 T N -1.001 113.575 114.554 0.037 0.000 2.885 73 T HA -0.005 4.345 4.350 0.000 0.000 0.356 73 T C 0.805 175.522 174.700 0.028 0.000 1.137 73 T CA -0.909 61.217 62.100 0.044 0.000 1.014 73 T CB 0.382 69.269 68.868 0.033 0.000 1.410 73 T HN 0.653 nan 8.240 nan 0.000 0.532 74 Q N -0.037 119.791 119.800 0.047 0.000 2.407 74 Q HA -0.201 4.140 4.340 0.000 0.000 0.277 74 Q C 0.954 177.007 176.000 0.088 0.000 1.161 74 Q CA 0.416 56.264 55.803 0.076 0.000 0.924 74 Q CB -2.137 26.664 28.738 0.105 0.000 1.318 74 Q HN 1.319 nan 8.270 nan 0.000 0.513 75 G N 0.712 109.552 108.800 0.066 0.000 2.467 75 G HA2 -0.288 3.672 3.960 0.000 0.000 0.302 75 G HA3 -0.288 3.672 3.960 0.000 0.000 0.302 75 G C 0.255 175.192 174.900 0.062 0.000 0.930 75 G CA 0.746 45.884 45.100 0.062 0.000 1.008 75 G HN 0.578 nan 8.290 nan 0.000 0.512 76 I N 0.647 121.216 120.570 -0.003 0.000 2.556 76 I HA 0.145 4.315 4.170 0.000 0.000 0.284 76 I C -1.645 174.413 176.117 -0.099 0.000 1.114 76 I CA -1.989 59.228 61.300 -0.138 0.000 1.418 76 I CB 0.794 38.493 38.000 -0.501 0.000 1.394 76 I HN -0.057 nan 8.210 nan 0.000 0.552 77 P HA -0.028 nan 4.420 nan 0.000 0.265 77 P C -0.627 176.538 177.300 -0.226 0.000 1.222 77 P CA -0.027 63.006 63.100 -0.112 0.000 0.767 77 P CB 0.287 31.951 31.700 -0.059 0.000 0.801 78 D N 3.230 123.444 120.400 -0.310 0.000 2.422 78 D HA 0.017 4.657 4.640 0.000 0.000 0.227 78 D C 0.673 176.739 176.300 -0.389 0.000 1.190 78 D CA -0.369 53.269 54.000 -0.604 0.000 0.905 78 D CB -0.133 40.327 40.800 -0.567 0.000 1.034 78 D HN 0.263 nan 8.370 nan 0.000 0.507 79 F N 3.392 122.972 119.950 -0.617 0.000 2.333 79 F HA -0.139 4.389 4.527 0.000 0.000 0.300 79 F C 0.833 176.163 175.800 -0.782 0.000 1.083 79 F CA 1.296 58.880 58.000 -0.694 0.000 1.395 79 F CB 0.021 38.507 39.000 -0.857 0.000 1.056 79 F HN 0.265 nan 8.300 nan 0.000 0.529 80 F N 0.433 120.207 119.950 -0.295 0.000 2.220 80 F HA 0.072 4.599 4.527 0.000 0.000 0.290 80 F C 2.218 177.951 175.800 -0.112 0.000 1.080 80 F CA 0.708 58.457 58.000 -0.419 0.000 1.318 80 F CB -0.636 38.125 39.000 -0.398 0.000 1.063 80 F HN -0.318 nan 8.300 nan 0.000 0.498 81 K N 0.307 120.767 120.400 0.099 0.000 2.211 81 K HA -0.161 4.159 4.320 0.000 0.000 0.203 81 K C 1.891 178.576 176.600 0.142 0.000 1.050 81 K CA 1.094 57.493 56.287 0.187 0.000 0.945 81 K CB -0.293 32.198 32.500 -0.015 0.000 0.732 81 K HN 0.397 nan 8.250 nan 0.000 0.451 82 Q N 0.184 119.940 119.800 -0.073 0.000 2.230 82 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 82 Q C 1.755 177.656 176.000 -0.165 0.000 0.963 82 Q CA 0.870 56.604 55.803 -0.114 0.000 0.866 82 Q CB 0.196 28.813 28.738 -0.202 0.000 0.931 82 Q HN 0.169 nan 8.270 nan 0.000 0.452 83 S N 0.174 115.682 115.700 -0.319 0.000 2.547 83 S HA -0.013 4.457 4.470 0.000 0.000 0.235 83 S C 0.154 174.548 174.600 -0.344 0.000 0.980 83 S CA 0.457 58.414 58.200 -0.406 0.000 0.941 83 S CB -0.067 62.848 63.200 -0.476 0.000 0.763 83 S HN 0.163 nan 8.310 nan 0.000 0.532 84 F N 1.357 121.317 119.950 0.017 0.000 2.371 84 F HA 0.318 4.845 4.527 0.000 0.000 0.329 84 F C -1.493 174.311 175.800 0.007 0.000 1.107 84 F CA -2.281 55.737 58.000 0.030 0.000 1.137 84 F CB 0.535 39.563 39.000 0.046 0.000 1.214 84 F HN -0.099 nan 8.300 nan 0.000 0.536 85 P HA 0.037 nan 4.420 nan 0.000 0.251 85 P C 0.595 178.034 177.300 0.232 0.000 1.223 85 P CA 0.571 63.857 63.100 0.310 0.000 0.796 85 P CB 0.195 31.991 31.700 0.159 0.000 1.068 86 E N 0.310 120.558 120.200 0.080 0.000 2.160 86 E HA 0.095 4.445 4.350 0.000 0.000 0.195 86 E C 1.383 177.955 176.600 -0.047 0.000 0.991 86 E CA 1.305 57.710 56.400 0.010 0.000 0.810 86 E CB -0.765 28.917 29.700 -0.030 0.000 0.742 86 E HN 0.274 nan 8.360 nan 0.000 0.466 87 G N -0.356 108.303 108.800 -0.235 0.000 2.660 87 G HA2 -0.079 3.882 3.960 0.000 0.000 0.215 87 G HA3 -0.079 3.882 3.960 0.000 0.000 0.215 87 G C -0.471 174.275 174.900 -0.256 0.000 1.345 87 G CA -0.422 44.394 45.100 -0.473 0.000 0.877 87 G HN 0.397 nan 8.290 nan 0.000 0.549 88 F N -2.311 117.542 119.950 -0.162 0.000 2.686 88 F HA 0.875 5.402 4.527 0.000 0.000 0.311 88 F C 0.015 175.866 175.800 0.085 0.000 1.128 88 F CA -0.369 57.623 58.000 -0.013 0.000 0.946 88 F CB 1.411 40.457 39.000 0.076 0.000 1.336 88 F HN 1.237 nan 8.300 nan 0.000 0.457 89 T N -0.901 113.868 114.554 0.358 0.000 2.932 89 T HA 0.729 5.079 4.350 0.000 0.000 0.289 89 T C -1.341 173.617 174.700 0.430 0.000 1.039 89 T CA -0.593 61.620 62.100 0.189 0.000 1.024 89 T CB 2.054 70.946 68.868 0.041 0.000 1.090 89 T HN 1.169 nan 8.240 nan 0.000 0.496 90 W N 0.413 121.837 121.300 0.208 0.000 2.950 90 W HA 0.809 5.469 4.660 0.000 0.000 0.340 90 W C -1.441 175.047 176.519 -0.051 0.000 1.139 90 W CA -1.025 56.363 57.345 0.072 0.000 1.188 90 W CB 1.067 30.587 29.460 0.099 0.000 1.426 90 W HN 0.692 nan 8.180 nan 0.000 0.531 91 E N 1.560 121.912 120.200 0.254 0.000 2.288 91 E HA 0.608 4.958 4.350 0.000 0.000 0.268 91 E C -1.242 175.455 176.600 0.163 0.000 0.885 91 E CA -1.048 55.458 56.400 0.176 0.000 0.767 91 E CB 3.291 33.011 29.700 0.033 0.000 1.220 91 E HN 0.409 nan 8.360 nan 0.000 0.427 92 R N 1.602 122.204 120.500 0.169 0.000 2.535 92 R HA 0.507 4.847 4.340 0.000 0.000 0.274 92 R C -2.032 174.291 176.300 0.039 0.000 1.090 92 R CA -0.674 55.457 56.100 0.052 0.000 0.930 92 R CB 1.821 32.134 30.300 0.022 0.000 1.223 92 R HN 0.387 nan 8.270 nan 0.000 0.441 93 V N 4.184 124.093 119.914 -0.010 0.000 2.357 93 V HA 0.511 4.631 4.120 0.000 0.000 0.284 93 V C -0.984 175.091 176.094 -0.031 0.000 1.018 93 V CA -0.007 62.293 62.300 -0.001 0.000 0.841 93 V CB 1.806 33.624 31.823 -0.007 0.000 0.991 93 V HN 0.857 nan 8.190 nan 0.000 0.437 94 T N 5.318 119.866 114.554 -0.010 0.000 2.749 94 T HA 0.432 4.782 4.350 0.000 0.000 0.287 94 T C -0.100 174.557 174.700 -0.072 0.000 0.970 94 T CA -0.115 61.941 62.100 -0.074 0.000 0.980 94 T CB 0.997 69.826 68.868 -0.065 0.000 0.924 94 T HN 0.778 nan 8.240 nan 0.000 0.456 95 T N 4.134 118.588 114.554 -0.166 0.000 2.788 95 T HA 0.361 4.711 4.350 0.000 0.000 0.296 95 T C -0.509 174.058 174.700 -0.222 0.000 1.009 95 T CA -0.498 61.531 62.100 -0.119 0.000 0.949 95 T CB 0.010 68.832 68.868 -0.077 0.000 0.946 95 T HN 0.381 nan 8.240 nan 0.000 0.453 96 Y N 1.744 122.014 120.300 -0.049 0.000 2.425 96 Y HA 0.098 4.648 4.550 0.000 0.000 0.331 96 Y C 1.820 177.701 175.900 -0.033 0.000 1.157 96 Y CA -0.375 57.717 58.100 -0.013 0.000 1.372 96 Y CB 0.498 38.938 38.460 -0.035 0.000 1.253 96 Y HN 0.685 nan 8.280 nan 0.000 0.536 97 E N 1.014 121.282 120.200 0.113 0.000 2.409 97 E HA -0.171 4.179 4.350 0.000 0.000 0.198 97 E C 0.657 177.294 176.600 0.060 0.000 1.024 97 E CA 1.004 57.442 56.400 0.063 0.000 0.861 97 E CB 0.067 29.799 29.700 0.054 0.000 0.788 97 E HN 0.706 nan 8.360 nan 0.000 0.521 98 D N -1.324 119.128 120.400 0.086 0.000 2.340 98 D HA 0.048 4.689 4.640 0.000 0.000 0.217 98 D C 1.241 177.538 176.300 -0.006 0.000 1.081 98 D CA 0.684 54.710 54.000 0.043 0.000 0.842 98 D CB 0.693 41.526 40.800 0.055 0.000 0.934 98 D HN 0.164 nan 8.370 nan 0.000 0.511 99 G N -0.398 108.382 108.800 -0.034 0.000 2.612 99 G HA2 -0.126 3.834 3.960 0.000 0.000 0.200 99 G HA3 -0.126 3.834 3.960 0.000 0.000 0.200 99 G C 0.775 175.535 174.900 -0.233 0.000 1.053 99 G CA -0.125 44.918 45.100 -0.095 0.000 0.707 99 G HN 0.691 nan 8.290 nan 0.000 0.497 100 G N 0.282 108.795 108.800 -0.479 0.000 2.321 100 G HA2 0.495 4.455 3.960 0.000 0.000 0.237 100 G HA3 0.495 4.455 3.960 0.000 0.000 0.237 100 G C -0.205 174.279 174.900 -0.693 0.000 1.282 100 G CA 0.920 45.244 45.100 -1.294 0.000 0.886 100 G HN 1.185 nan 8.290 nan 0.000 0.528 101 V N 3.592 123.186 119.914 -0.533 0.000 2.531 101 V HA 0.454 4.574 4.120 0.000 0.000 0.301 101 V C -0.236 175.936 176.094 0.131 0.000 1.034 101 V CA -0.699 61.549 62.300 -0.087 0.000 0.865 101 V CB 1.763 33.556 31.823 -0.048 0.000 0.995 101 V HN 0.686 nan 8.190 nan 0.000 0.424 102 L N 5.284 126.652 121.223 0.243 0.000 2.345 102 L HA 0.662 5.002 4.340 0.000 0.000 0.274 102 L C 0.390 177.346 176.870 0.144 0.000 0.999 102 L CA 0.079 55.076 54.840 0.261 0.000 0.849 102 L CB 1.912 44.191 42.059 0.366 0.000 1.220 102 L HN 0.873 nan 8.230 nan 0.000 0.422 103 T N 2.038 116.653 114.554 0.102 0.000 2.845 103 T HA 0.846 5.196 4.350 0.000 0.000 0.288 103 T C -0.159 174.585 174.700 0.073 0.000 0.980 103 T CA -0.360 61.783 62.100 0.072 0.000 1.071 103 T CB 1.644 70.537 68.868 0.042 0.000 0.941 103 T HN 0.746 nan 8.240 nan 0.000 0.487 104 A N 2.991 125.871 122.820 0.099 0.000 2.381 104 A HA 0.748 5.068 4.320 0.000 0.000 0.299 104 A C 0.183 177.768 177.584 0.001 0.000 1.049 104 A CA -0.952 51.140 52.037 0.091 0.000 0.715 104 A CB 1.341 20.499 19.000 0.264 0.000 1.222 104 A HN 1.201 nan 8.150 nan 0.000 0.428 105 T N 0.132 114.586 114.554 -0.166 0.000 2.807 105 T HA 0.710 5.061 4.350 0.000 0.000 0.279 105 T C -0.624 173.758 174.700 -0.529 0.000 0.993 105 T CA -0.659 61.270 62.100 -0.285 0.000 0.970 105 T CB 1.653 70.422 68.868 -0.165 0.000 0.950 105 T HN 0.684 nan 8.240 nan 0.000 0.441 106 Q N 1.846 121.148 119.800 -0.830 0.000 2.372 106 Q HA 0.391 4.731 4.340 0.000 0.000 0.273 106 Q C -1.992 173.645 176.000 -0.605 0.000 1.078 106 Q CA -0.501 54.722 55.803 -0.966 0.000 0.806 106 Q CB 2.764 30.246 28.738 -2.094 0.000 1.332 106 Q HN 0.960 nan 8.270 nan 0.000 0.435 107 D N 0.737 120.915 120.400 -0.371 0.000 2.375 107 D HA 0.443 5.083 4.640 0.000 0.000 0.247 107 D C -1.380 174.821 176.300 -0.165 0.000 1.061 107 D CA -0.089 53.776 54.000 -0.224 0.000 0.834 107 D CB 1.494 42.213 40.800 -0.134 0.000 1.247 107 D HN 0.270 nan 8.370 nan 0.000 0.489 108 T N 2.532 116.940 114.554 -0.243 0.000 2.791 108 T HA 0.574 4.924 4.350 0.000 0.000 0.288 108 T C -0.757 173.890 174.700 -0.088 0.000 0.999 108 T CA -0.767 61.235 62.100 -0.164 0.000 0.952 108 T CB 1.072 69.577 68.868 -0.605 0.000 0.938 108 T HN 0.410 nan 8.240 nan 0.000 0.444 109 S N 2.692 118.450 115.700 0.096 0.000 2.599 109 S HA 0.796 5.267 4.470 0.000 0.000 0.294 109 S C -1.064 173.658 174.600 0.203 0.000 1.094 109 S CA -1.052 57.236 58.200 0.148 0.000 0.931 109 S CB 1.637 64.882 63.200 0.075 0.000 1.093 109 S HN 0.470 nan 8.310 nan 0.000 0.488 110 L N 1.552 122.906 121.223 0.220 0.000 2.296 110 L HA 0.653 4.993 4.340 0.000 0.000 0.286 110 L C -0.628 176.269 176.870 0.045 0.000 1.023 110 L CA -0.162 54.716 54.840 0.064 0.000 0.812 110 L CB 1.388 43.414 42.059 -0.056 0.000 1.223 110 L HN 0.919 nan 8.230 nan 0.000 0.421 111 Q N 3.542 123.351 119.800 0.014 0.000 2.616 111 Q HA 0.364 4.704 4.340 0.000 0.000 0.250 111 Q C -1.056 174.947 176.000 0.005 0.000 0.991 111 Q CA -0.111 55.703 55.803 0.018 0.000 0.707 111 Q CB 0.459 29.211 28.738 0.023 0.000 1.247 111 Q HN 0.644 nan 8.270 nan 0.000 0.491 112 D N 3.048 123.451 120.400 0.004 0.000 2.739 112 D HA -0.154 4.486 4.640 0.000 0.000 0.240 112 D C 0.555 176.854 176.300 -0.002 0.000 1.114 112 D CA 1.929 55.930 54.000 0.001 0.000 0.695 112 D CB -1.079 39.722 40.800 0.002 0.000 1.078 112 D HN 1.017 nan 8.370 nan 0.000 0.434 113 G N -0.869 107.924 108.800 -0.011 0.000 2.155 113 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 113 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 113 G C 0.494 175.397 174.900 0.004 0.000 0.983 113 G CA 0.449 45.543 45.100 -0.009 0.000 0.676 113 G HN 1.051 nan 8.290 nan 0.000 0.528 114 C N 1.078 120.373 119.300 -0.009 0.000 2.397 114 C HA 0.685 5.145 4.460 0.000 0.000 0.325 114 C C 0.644 175.614 174.990 -0.033 0.000 1.201 114 C CA -1.370 57.651 59.018 0.004 0.000 1.377 114 C CB 0.032 27.775 27.740 0.005 0.000 2.038 114 C HN 0.438 nan 8.230 nan 0.000 0.457 115 L N 6.753 127.943 121.223 -0.055 0.000 2.410 115 L HA 0.394 4.735 4.340 0.000 0.000 0.273 115 L C 0.006 176.742 176.870 -0.222 0.000 1.152 115 L CA 0.118 54.892 54.840 -0.110 0.000 0.855 115 L CB 0.312 42.316 42.059 -0.092 0.000 1.129 115 L HN 0.477 nan 8.230 nan 0.000 0.463 116 I N 3.861 124.368 120.570 -0.105 0.000 2.355 116 I HA 0.285 4.456 4.170 0.000 0.000 0.288 116 I C -0.405 175.766 176.117 0.090 0.000 0.999 116 I CA -0.524 60.744 61.300 -0.053 0.000 1.163 116 I CB 1.025 39.051 38.000 0.044 0.000 1.316 116 I HN 0.322 nan 8.210 nan 0.000 0.454 117 Y N 4.174 124.539 120.300 0.109 0.000 2.360 117 Y HA 0.373 4.923 4.550 0.000 0.000 0.337 117 Y C 0.562 176.512 175.900 0.084 0.000 1.039 117 Y CA -1.662 56.484 58.100 0.077 0.000 1.109 117 Y CB 1.205 39.739 38.460 0.124 0.000 1.201 117 Y HN 0.502 nan 8.280 nan 0.000 0.458 118 N N 2.011 120.803 118.700 0.153 0.000 2.576 118 N HA 0.550 5.290 4.740 0.000 0.000 0.269 118 N C -2.010 173.449 175.510 -0.084 0.000 1.058 118 N CA -0.222 52.856 53.050 0.048 0.000 0.860 118 N CB 0.852 39.322 38.487 -0.029 0.000 1.249 118 N HN 0.304 nan 8.380 nan 0.000 0.525 119 V N 2.572 122.446 119.914 -0.067 0.000 2.581 119 V HA 0.492 4.612 4.120 0.000 0.000 0.303 119 V C -0.193 175.811 176.094 -0.151 0.000 1.041 119 V CA -0.567 61.627 62.300 -0.176 0.000 0.907 119 V CB 1.721 33.445 31.823 -0.165 0.000 0.994 119 V HN 0.505 nan 8.190 nan 0.000 0.442 120 K N 4.466 124.758 120.400 -0.179 0.000 2.443 120 K HA 0.690 5.010 4.320 0.000 0.000 0.252 120 K C -1.536 174.995 176.600 -0.115 0.000 0.933 120 K CA -0.651 55.547 56.287 -0.148 0.000 0.792 120 K CB 2.275 34.694 32.500 -0.136 0.000 1.185 120 K HN 0.412 nan 8.250 nan 0.000 0.425 121 I N 2.167 122.674 120.570 -0.105 0.000 2.569 121 I HA 0.451 4.622 4.170 0.000 0.000 0.296 121 I C -0.615 175.491 176.117 -0.019 0.000 1.028 121 I CA -0.807 60.478 61.300 -0.026 0.000 1.082 121 I CB 1.899 39.940 38.000 0.068 0.000 1.264 121 I HN 0.593 nan 8.210 nan 0.000 0.429 122 R N 2.623 123.139 120.500 0.026 0.000 2.569 122 R HA 0.594 4.934 4.340 0.000 0.000 0.293 122 R C -0.773 175.578 176.300 0.086 0.000 1.186 122 R CA -0.257 55.868 56.100 0.041 0.000 0.956 122 R CB 1.521 31.836 30.300 0.024 0.000 1.196 122 R HN 0.887 nan 8.270 nan 0.000 0.444 123 G N 2.461 111.321 108.800 0.101 0.000 2.415 123 G HA2 0.570 4.530 3.960 0.000 0.000 0.327 123 G HA3 0.570 4.530 3.960 0.000 0.000 0.327 123 G C -0.900 174.141 174.900 0.235 0.000 1.182 123 G CA -0.421 44.813 45.100 0.223 0.000 0.924 123 G HN 0.487 nan 8.290 nan 0.000 0.470 124 V N 0.128 120.190 119.914 0.247 0.000 3.102 124 V HA 0.743 4.864 4.120 0.000 0.000 0.312 124 V C 0.538 176.694 176.094 0.104 0.000 1.135 124 V CA -0.890 61.509 62.300 0.164 0.000 1.022 124 V CB 1.632 33.504 31.823 0.081 0.000 1.056 124 V HN 0.966 nan 8.190 nan 0.000 0.436 125 N N -0.521 118.230 118.700 0.086 0.000 2.741 125 N HA -0.220 4.521 4.740 0.000 0.000 0.251 125 N C -0.748 174.739 175.510 -0.038 0.000 1.112 125 N CA 0.978 54.035 53.050 0.011 0.000 0.750 125 N CB -1.548 36.915 38.487 -0.041 0.000 1.119 125 N HN 0.747 nan 8.380 nan 0.000 0.561 126 F N 0.697 120.632 119.950 -0.025 0.000 2.495 126 F HA 0.286 4.813 4.527 0.000 0.000 0.365 126 F C -1.344 174.439 175.800 -0.028 0.000 1.090 126 F CA -1.417 56.551 58.000 -0.054 0.000 1.235 126 F CB 0.480 39.414 39.000 -0.111 0.000 1.119 126 F HN -0.002 nan 8.300 nan 0.000 0.562 127 P HA 0.034 nan 4.420 nan 0.000 0.271 127 P C 0.390 177.740 177.300 0.083 0.000 1.226 127 P CA -0.030 63.114 63.100 0.073 0.000 0.765 127 P CB 0.949 32.676 31.700 0.044 0.000 0.835 128 S N 2.185 117.926 115.700 0.068 0.000 2.442 128 S HA -0.181 4.289 4.470 0.000 0.000 0.236 128 S C 0.956 175.583 174.600 0.045 0.000 1.007 128 S CA 1.321 59.558 58.200 0.061 0.000 0.965 128 S CB -0.968 62.265 63.200 0.055 0.000 0.773 128 S HN 0.452 nan 8.310 nan 0.000 0.504 129 N N 1.155 119.877 118.700 0.038 0.000 2.236 129 N HA 0.309 5.049 4.740 0.000 0.000 0.196 129 N C 0.753 176.277 175.510 0.024 0.000 1.114 129 N CA 0.216 53.282 53.050 0.027 0.000 0.859 129 N CB 0.348 38.848 38.487 0.021 0.000 0.982 129 N HN 0.480 nan 8.380 nan 0.000 0.493 130 G N 1.355 110.175 108.800 0.034 0.000 2.606 130 G HA2 0.127 4.087 3.960 0.000 0.000 0.252 130 G HA3 0.127 4.087 3.960 0.000 0.000 0.252 130 G C -1.532 173.380 174.900 0.020 0.000 1.206 130 G CA -0.931 44.188 45.100 0.031 0.000 0.861 130 G HN -0.090 nan 8.290 nan 0.000 0.561 131 P HA -0.117 nan 4.420 nan 0.000 0.217 131 P C 2.001 179.289 177.300 -0.020 0.000 1.148 131 P CA 0.497 63.589 63.100 -0.013 0.000 0.828 131 P CB 0.109 31.795 31.700 -0.023 0.000 0.783 132 V N -0.945 118.961 119.914 -0.013 0.000 2.307 132 V HA -0.217 3.903 4.120 0.000 0.000 0.245 132 V C 2.322 178.404 176.094 -0.019 0.000 1.045 132 V CA 1.743 64.017 62.300 -0.043 0.000 1.024 132 V CB -0.989 30.782 31.823 -0.087 0.000 0.651 132 V HN 0.087 nan 8.190 nan 0.000 0.449 133 M N -0.795 118.810 119.600 0.009 0.000 2.349 133 M HA -0.007 4.473 4.480 0.000 0.000 0.266 133 M C 1.964 178.269 176.300 0.008 0.000 1.076 133 M CA 1.155 56.469 55.300 0.024 0.000 1.126 133 M CB -0.896 31.733 32.600 0.047 0.000 1.392 133 M HN 0.337 nan 8.290 nan 0.000 0.440 134 Q N 0.798 120.600 119.800 0.002 0.000 2.444 134 Q HA 0.067 4.407 4.340 0.000 0.000 0.206 134 Q C 0.015 176.003 176.000 -0.021 0.000 0.948 134 Q CA 0.120 55.919 55.803 -0.007 0.000 0.946 134 Q CB 0.030 28.766 28.738 -0.004 0.000 1.027 134 Q HN 0.458 nan 8.270 nan 0.000 0.513 135 K N 1.015 121.400 120.400 -0.025 0.000 3.244 135 K HA -0.139 4.181 4.320 0.000 0.000 0.270 135 K C -0.236 176.340 176.600 -0.040 0.000 1.016 135 K CA 0.311 56.577 56.287 -0.036 0.000 0.754 135 K CB -0.514 31.956 32.500 -0.050 0.000 1.326 135 K HN 0.045 nan 8.250 nan 0.000 0.465 136 K N 0.506 120.880 120.400 -0.043 0.000 2.699 136 K HA 0.053 4.373 4.320 0.000 0.000 0.210 136 K C 0.502 177.059 176.600 -0.071 0.000 1.076 136 K CA 0.184 56.441 56.287 -0.050 0.000 1.109 136 K CB 0.959 33.435 32.500 -0.041 0.000 0.862 136 K HN 0.508 nan 8.250 nan 0.000 0.470 137 T N -2.619 111.886 114.554 -0.082 0.000 2.950 137 T HA 0.628 4.978 4.350 0.000 0.000 0.288 137 T C 0.460 175.087 174.700 -0.122 0.000 1.035 137 T CA -0.761 61.263 62.100 -0.126 0.000 1.028 137 T CB 1.414 70.186 68.868 -0.161 0.000 1.109 137 T HN 0.090 nan 8.240 nan 0.000 0.514 138 L N 1.124 122.252 121.223 -0.160 0.000 3.431 138 L HA 0.543 4.883 4.340 0.000 0.000 0.316 138 L C 0.895 177.697 176.870 -0.113 0.000 1.305 138 L CA -0.323 54.448 54.840 -0.116 0.000 0.995 138 L CB 0.078 42.075 42.059 -0.103 0.000 1.411 138 L HN 1.322 nan 8.230 nan 0.000 0.610 139 G N -0.665 108.029 108.800 -0.178 0.000 2.699 139 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 139 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 139 G C -1.223 173.551 174.900 -0.209 0.000 1.301 139 G CA -0.909 44.112 45.100 -0.131 0.000 0.816 139 G HN 0.100 nan 8.290 nan 0.000 0.595 140 W N 0.760 122.118 121.300 0.096 0.000 2.381 140 W HA 0.613 5.273 4.660 0.001 0.000 0.329 140 W C 0.836 177.411 176.519 0.093 0.000 1.157 140 W CA -0.645 56.761 57.345 0.101 0.000 1.240 140 W CB 0.888 30.400 29.460 0.087 0.000 1.199 140 W HN 0.533 nan 8.180 nan 0.000 0.579 141 E N 1.116 121.535 120.200 0.366 0.000 2.371 141 E HA 0.345 4.695 4.350 0.000 0.000 0.257 141 E C 0.328 177.045 176.600 0.195 0.000 1.134 141 E CA -0.203 56.336 56.400 0.231 0.000 0.919 141 E CB 0.595 30.396 29.700 0.168 0.000 1.025 141 E HN 0.507 nan 8.360 nan 0.000 0.438 142 A N 1.325 124.217 122.820 0.120 0.000 2.475 142 A HA 0.268 4.589 4.320 0.000 0.000 0.239 142 A C 0.302 177.917 177.584 0.051 0.000 1.087 142 A CA 0.526 52.608 52.037 0.076 0.000 0.779 142 A CB 0.102 19.133 19.000 0.052 0.000 1.036 142 A HN 0.606 nan 8.150 nan 0.000 0.506 143 S N -1.032 114.676 115.700 0.014 0.000 2.570 143 S HA 0.726 5.196 4.470 0.000 0.000 0.270 143 S C -0.714 173.871 174.600 -0.025 0.000 1.149 143 S CA -0.437 57.756 58.200 -0.013 0.000 0.837 143 S CB 1.541 64.713 63.200 -0.046 0.000 1.124 143 S HN 0.892 nan 8.310 nan 0.000 0.465 144 T N 1.537 116.076 114.554 -0.025 0.000 2.841 144 T HA 0.594 4.945 4.350 0.000 0.000 0.283 144 T C -0.995 173.695 174.700 -0.017 0.000 1.000 144 T CA -0.482 61.611 62.100 -0.011 0.000 0.977 144 T CB 1.498 70.368 68.868 0.003 0.000 0.979 144 T HN 0.729 nan 8.240 nan 0.000 0.446 145 E N 2.745 122.928 120.200 -0.028 0.000 2.207 145 E HA 0.591 4.941 4.350 0.000 0.000 0.270 145 E C -1.094 175.481 176.600 -0.042 0.000 0.927 145 E CA -0.805 55.564 56.400 -0.052 0.000 0.799 145 E CB 1.546 31.181 29.700 -0.107 0.000 1.172 145 E HN 0.531 nan 8.360 nan 0.000 0.404 146 M N 5.050 124.625 119.600 -0.042 0.000 2.167 146 M HA 0.346 4.826 4.480 0.000 0.000 0.333 146 M C -1.975 174.222 176.300 -0.172 0.000 1.030 146 M CA -0.727 54.506 55.300 -0.112 0.000 0.963 146 M CB 0.607 33.232 32.600 0.042 0.000 1.589 146 M HN 0.429 nan 8.290 nan 0.000 0.431 147 L N 6.713 127.681 121.223 -0.425 0.000 2.329 147 L HA 0.638 4.979 4.340 0.000 0.000 0.279 147 L C -1.136 175.608 176.870 -0.210 0.000 1.014 147 L CA -0.511 54.092 54.840 -0.395 0.000 0.814 147 L CB 1.554 43.206 42.059 -0.678 0.000 1.257 147 L HN 0.644 nan 8.230 nan 0.000 0.424 148 Y N 1.157 121.336 120.300 -0.201 0.000 2.534 148 Y HA 0.828 5.378 4.550 0.000 0.000 0.345 148 Y C -3.009 172.832 175.900 -0.097 0.000 1.031 148 Y CA -3.467 54.560 58.100 -0.122 0.000 1.022 148 Y CB 0.928 39.329 38.460 -0.099 0.000 1.292 148 Y HN 0.331 nan 8.280 nan 0.000 0.459 149 P HA 0.494 nan 4.420 nan 0.000 0.271 149 P C -1.097 176.186 177.300 -0.028 0.000 1.218 149 P CA 0.084 63.141 63.100 -0.072 0.000 0.780 149 P CB 1.072 32.776 31.700 0.006 0.000 0.901 150 A N 2.141 124.908 122.820 -0.089 0.000 2.511 150 A HA 0.453 4.773 4.320 0.000 0.000 0.292 150 A C -0.675 176.889 177.584 -0.034 0.000 1.045 150 A CA -0.432 51.590 52.037 -0.025 0.000 0.870 150 A CB 0.394 19.384 19.000 -0.017 0.000 1.361 150 A HN 0.563 nan 8.150 nan 0.000 0.396 151 D N 1.604 122.004 120.400 0.000 0.000 2.907 151 D HA -0.175 4.465 4.640 0.000 0.000 0.226 151 D C 1.159 177.467 176.300 0.013 0.000 1.141 151 D CA 2.683 56.687 54.000 0.006 0.000 0.779 151 D CB -1.274 39.528 40.800 0.003 0.000 1.095 151 D HN 2.323 nan 8.370 nan 0.000 0.430 152 G N -1.201 107.607 108.800 0.015 0.000 2.180 152 G HA2 -0.179 3.781 3.960 0.000 0.000 0.263 152 G HA3 -0.179 3.781 3.960 0.000 0.000 0.263 152 G C 0.692 175.635 174.900 0.071 0.000 0.989 152 G CA 1.046 46.168 45.100 0.037 0.000 0.692 152 G HN 0.960 nan 8.290 nan 0.000 0.526 153 G N -1.527 107.277 108.800 0.007 0.000 3.251 153 G HA2 0.755 4.715 3.960 0.000 0.000 0.248 153 G HA3 0.755 4.715 3.960 0.000 0.000 0.248 153 G C -0.614 174.099 174.900 -0.312 0.000 1.320 153 G CA -1.024 44.041 45.100 -0.058 0.000 0.982 153 G HN 0.565 nan 8.290 nan 0.000 0.575 154 L N 0.107 121.023 121.223 -0.512 0.000 2.333 154 L HA 0.555 4.895 4.340 0.000 0.000 0.269 154 L C -0.456 176.222 176.870 -0.320 0.000 1.010 154 L CA -0.746 53.792 54.840 -0.502 0.000 0.818 154 L CB 2.199 43.813 42.059 -0.741 0.000 1.306 154 L HN 0.456 nan 8.230 nan 0.000 0.430 155 E N 0.801 120.657 120.200 -0.572 0.000 2.256 155 E HA 0.568 4.918 4.350 0.000 0.000 0.267 155 E C -0.663 175.671 176.600 -0.444 0.000 0.892 155 E CA -0.632 55.419 56.400 -0.581 0.000 0.775 155 E CB 2.774 31.962 29.700 -0.852 0.000 1.207 155 E HN 0.738 nan 8.360 nan 0.000 0.420 156 G N 1.631 110.348 108.800 -0.139 0.000 2.482 156 G HA2 0.609 4.569 3.960 0.000 0.000 0.317 156 G HA3 0.609 4.569 3.960 0.000 0.000 0.317 156 G C -0.630 174.266 174.900 -0.007 0.000 1.241 156 G CA -0.535 44.560 45.100 -0.009 0.000 0.967 156 G HN 0.145 nan 8.290 nan 0.000 0.482 157 R N 0.181 120.694 120.500 0.020 0.000 2.564 157 R HA 0.763 5.103 4.340 0.000 0.000 0.284 157 R C -1.241 175.047 176.300 -0.021 0.000 1.031 157 R CA -0.771 55.337 56.100 0.013 0.000 0.904 157 R CB 1.813 32.153 30.300 0.066 0.000 1.199 157 R HN 0.590 nan 8.270 nan 0.000 0.443 158 S N 0.996 116.664 115.700 -0.054 0.000 2.550 158 S HA 0.466 4.936 4.470 0.000 0.000 0.270 158 S C -1.822 172.730 174.600 -0.079 0.000 1.145 158 S CA -0.706 57.453 58.200 -0.069 0.000 0.852 158 S CB 1.485 64.621 63.200 -0.107 0.000 1.119 158 S HN 0.448 nan 8.310 nan 0.000 0.465 159 D N 2.474 122.836 120.400 -0.063 0.000 2.350 159 D HA 0.571 5.211 4.640 0.000 0.000 0.245 159 D C -0.768 175.506 176.300 -0.044 0.000 1.036 159 D CA -0.294 53.672 54.000 -0.056 0.000 0.848 159 D CB 1.784 42.566 40.800 -0.031 0.000 1.307 159 D HN 0.480 nan 8.370 nan 0.000 0.469 160 M N 0.807 120.397 119.600 -0.016 0.000 2.550 160 M HA 0.567 5.047 4.480 0.000 0.000 0.292 160 M C -1.136 175.343 176.300 0.298 0.000 1.221 160 M CA -0.870 54.483 55.300 0.088 0.000 0.873 160 M CB 2.767 35.302 32.600 -0.109 0.000 1.727 160 M HN 0.356 nan 8.290 nan 0.000 0.459 161 A N 2.466 125.519 122.820 0.390 0.000 2.311 161 A HA 0.721 5.041 4.320 0.000 0.000 0.306 161 A C -1.467 176.365 177.584 0.415 0.000 1.189 161 A CA -0.572 51.664 52.037 0.332 0.000 0.791 161 A CB 0.751 19.792 19.000 0.069 0.000 1.172 161 A HN 0.740 nan 8.150 nan 0.000 0.481 162 L N 3.070 124.387 121.223 0.156 0.000 2.261 162 L HA 0.327 4.667 4.340 0.000 0.000 0.289 162 L C 0.251 177.040 176.870 -0.135 0.000 1.059 162 L CA -0.057 54.568 54.840 -0.358 0.000 0.816 162 L CB 0.325 41.958 42.059 -0.710 0.000 1.191 162 L HN 0.629 nan 8.230 nan 0.000 0.431 163 K N 6.017 126.322 120.400 -0.159 0.000 2.484 163 K HA 0.179 4.499 4.320 0.000 0.000 0.280 163 K C -0.646 175.796 176.600 -0.263 0.000 1.013 163 K CA 0.158 56.262 56.287 -0.305 0.000 1.029 163 K CB 0.353 32.734 32.500 -0.198 0.000 0.902 163 K HN 0.577 nan 8.250 nan 0.000 0.481 164 L N 2.341 123.403 121.223 -0.269 0.000 2.352 164 L HA 0.281 4.621 4.340 0.000 0.000 0.269 164 L C 0.129 176.916 176.870 -0.137 0.000 1.034 164 L CA -1.313 53.427 54.840 -0.166 0.000 0.806 164 L CB 1.555 43.543 42.059 -0.119 0.000 1.244 164 L HN 0.306 nan 8.230 nan 0.000 0.447 165 V N 1.891 121.746 119.914 -0.097 0.000 2.485 165 V HA 0.196 4.317 4.120 0.000 0.000 0.287 165 V C 1.032 177.087 176.094 -0.065 0.000 1.022 165 V CA 1.584 63.839 62.300 -0.074 0.000 1.067 165 V CB 0.319 32.108 31.823 -0.057 0.000 0.967 165 V HN 1.113 nan 8.190 nan 0.000 0.479 166 G N 3.612 112.376 108.800 -0.061 0.000 2.176 166 G HA2 0.061 4.021 3.960 0.000 0.000 0.232 166 G HA3 0.061 4.021 3.960 0.000 0.000 0.232 166 G C 0.906 175.774 174.900 -0.053 0.000 0.986 166 G CA 0.321 45.392 45.100 -0.048 0.000 0.643 166 G HN 1.949 nan 8.290 nan 0.000 0.522 167 G N -1.168 107.582 108.800 -0.083 0.000 2.909 167 G HA2 0.309 4.269 3.960 0.000 0.000 0.198 167 G HA3 0.309 4.269 3.960 0.000 0.000 0.198 167 G C 1.601 176.417 174.900 -0.140 0.000 1.124 167 G CA 1.032 46.078 45.100 -0.089 0.000 0.796 167 G HN 1.964 nan 8.290 nan 0.000 0.489 168 G N -0.196 108.540 108.800 -0.107 0.000 2.590 168 G HA2 0.481 4.441 3.960 0.000 0.000 0.276 168 G HA3 0.481 4.441 3.960 0.000 0.000 0.276 168 G C -0.446 174.309 174.900 -0.242 0.000 1.337 168 G CA 0.362 45.412 45.100 -0.082 0.000 1.030 168 G HN 0.733 nan 8.290 nan 0.000 0.534 169 H N -2.088 116.985 119.070 0.006 0.000 2.717 169 H HA 0.468 5.024 4.556 0.000 0.000 0.366 169 H C -0.847 174.497 175.328 0.027 0.000 1.132 169 H CA -0.676 55.377 56.048 0.009 0.000 1.180 169 H CB 2.164 31.942 29.762 0.026 0.000 1.678 169 H HN 0.430 nan 8.280 nan 0.000 0.537 170 L N 4.040 125.353 121.223 0.150 0.000 2.287 170 L HA 0.452 4.792 4.340 0.000 0.000 0.287 170 L C -1.361 175.639 176.870 0.216 0.000 1.022 170 L CA -0.426 54.508 54.840 0.158 0.000 0.814 170 L CB 0.440 42.582 42.059 0.138 0.000 1.217 170 L HN 0.502 nan 8.230 nan 0.000 0.420 171 I N 4.687 125.366 120.570 0.182 0.000 2.437 171 I HA 0.434 4.604 4.170 0.000 0.000 0.298 171 I C 0.101 176.271 176.117 0.089 0.000 0.984 171 I CA -0.404 60.984 61.300 0.147 0.000 1.214 171 I CB 1.187 39.236 38.000 0.081 0.000 1.365 171 I HN 0.879 nan 8.210 nan 0.000 0.469 172 C N 4.350 123.654 119.300 0.008 0.000 2.802 172 C HA 0.622 5.082 4.460 0.000 0.000 0.307 172 C C -0.452 174.433 174.990 -0.175 0.000 1.222 172 C CA -0.860 58.015 59.018 -0.239 0.000 1.580 172 C CB 1.992 29.287 27.740 -0.741 0.000 2.119 172 C HN 0.889 nan 8.230 nan 0.000 0.479 173 N N 1.377 119.962 118.700 -0.192 0.000 2.372 173 N HA 0.630 5.370 4.740 0.000 0.000 0.291 173 N C -1.853 173.562 175.510 -0.157 0.000 1.024 173 N CA -0.284 52.684 53.050 -0.137 0.000 0.873 173 N CB 1.401 39.834 38.487 -0.090 0.000 1.206 173 N HN 0.708 nan 8.380 nan 0.000 0.486 174 L N 3.267 124.403 121.223 -0.145 0.000 2.305 174 L HA 0.433 4.773 4.340 0.000 0.000 0.284 174 L C 0.111 176.913 176.870 -0.114 0.000 1.013 174 L CA -0.287 54.462 54.840 -0.151 0.000 0.819 174 L CB 1.381 43.323 42.059 -0.195 0.000 1.227 174 L HN 0.354 nan 8.230 nan 0.000 0.417 175 K N 2.817 123.156 120.400 -0.102 0.000 2.367 175 K HA 0.646 4.967 4.320 0.000 0.000 0.263 175 K C -0.768 175.753 176.600 -0.131 0.000 1.000 175 K CA -0.467 55.769 56.287 -0.086 0.000 0.891 175 K CB 1.547 34.015 32.500 -0.053 0.000 1.117 175 K HN 0.538 nan 8.250 nan 0.000 0.443 176 T N 0.725 115.162 114.554 -0.195 0.000 2.932 176 T HA 0.420 4.771 4.350 0.000 0.000 0.289 176 T C -0.262 174.188 174.700 -0.416 0.000 1.039 176 T CA -0.691 61.197 62.100 -0.354 0.000 1.024 176 T CB 1.816 70.342 68.868 -0.571 0.000 1.090 176 T HN 0.292 nan 8.240 nan 0.000 0.496 177 T N 2.231 116.514 114.554 -0.453 0.000 2.881 177 T HA 0.492 4.842 4.350 0.000 0.000 0.291 177 T C -1.377 173.119 174.700 -0.341 0.000 0.990 177 T CA -0.536 61.367 62.100 -0.329 0.000 0.976 177 T CB 0.281 69.069 68.868 -0.134 0.000 0.970 177 T HN 0.450 nan 8.240 nan 0.000 0.438 178 Y N 2.142 122.439 120.300 -0.005 0.000 2.331 178 Y HA 0.637 5.188 4.550 0.000 0.000 0.338 178 Y C 0.762 176.729 175.900 0.112 0.000 0.992 178 Y CA -1.152 57.020 58.100 0.119 0.000 1.121 178 Y CB 1.219 39.704 38.460 0.041 0.000 1.184 178 Y HN 0.328 nan 8.280 nan 0.000 0.469 179 R N 1.355 122.109 120.500 0.422 0.000 2.513 179 R HA 0.492 4.832 4.340 0.000 0.000 0.301 179 R C -0.639 175.906 176.300 0.407 0.000 0.968 179 R CA -0.793 55.524 56.100 0.362 0.000 0.872 179 R CB 2.112 32.529 30.300 0.196 0.000 1.177 179 R HN 0.592 nan 8.270 nan 0.000 0.444 180 S N 1.044 116.939 115.700 0.325 0.000 2.584 180 S HA 0.131 4.601 4.470 0.000 0.000 0.273 180 S C 0.696 175.311 174.600 0.025 0.000 1.311 180 S CA -0.423 57.786 58.200 0.015 0.000 1.034 180 S CB 0.685 63.684 63.200 -0.334 0.000 0.939 180 S HN 0.561 nan 8.310 nan 0.000 0.513 181 K N 1.653 122.044 120.400 -0.014 0.000 2.393 181 K HA 0.126 4.446 4.320 0.000 0.000 0.193 181 K C 0.455 177.032 176.600 -0.039 0.000 1.026 181 K CA 0.156 56.433 56.287 -0.017 0.000 1.064 181 K CB 0.192 32.678 32.500 -0.023 0.000 0.833 181 K HN 0.402 nan 8.250 nan 0.000 0.521 182 K N 2.313 122.667 120.400 -0.077 0.000 2.174 182 K HA 0.186 4.506 4.320 0.000 0.000 0.275 182 K C -2.596 173.969 176.600 -0.058 0.000 1.015 182 K CA -2.126 54.115 56.287 -0.077 0.000 0.933 182 K CB 0.831 33.256 32.500 -0.124 0.000 1.025 182 K HN -0.257 nan 8.250 nan 0.000 0.463 183 P HA -0.028 nan 4.420 nan 0.000 0.266 183 P C -0.245 177.039 177.300 -0.027 0.000 1.195 183 P CA 0.098 63.184 63.100 -0.023 0.000 0.768 183 P CB 0.848 32.538 31.700 -0.016 0.000 0.838 184 A N 4.472 127.286 122.820 -0.011 0.000 1.948 184 A HA -0.270 4.051 4.320 0.000 0.000 0.220 184 A C 1.788 179.365 177.584 -0.011 0.000 1.177 184 A CA 2.059 54.094 52.037 -0.004 0.000 0.636 184 A CB -1.027 17.979 19.000 0.010 0.000 0.815 184 A HN 0.710 nan 8.150 nan 0.000 0.449 185 K N -0.899 119.494 120.400 -0.011 0.000 2.211 185 K HA -0.082 4.239 4.320 0.000 0.000 0.203 185 K C 0.949 177.539 176.600 -0.017 0.000 1.050 185 K CA 1.422 57.703 56.287 -0.010 0.000 0.945 185 K CB -0.337 32.159 32.500 -0.007 0.000 0.732 185 K HN 0.296 nan 8.250 nan 0.000 0.451 186 N N 0.680 119.364 118.700 -0.027 0.000 2.463 186 N HA 0.082 4.822 4.740 0.000 0.000 0.181 186 N C -0.202 175.278 175.510 -0.050 0.000 1.078 186 N CA 0.507 53.536 53.050 -0.035 0.000 0.902 186 N CB 0.144 38.608 38.487 -0.039 0.000 0.970 186 N HN 0.180 nan 8.380 nan 0.000 0.451 187 L N 0.847 122.038 121.223 -0.054 0.000 2.287 187 L HA 0.308 4.648 4.340 0.000 0.000 0.287 187 L C 0.348 177.197 176.870 -0.035 0.000 1.022 187 L CA -0.570 54.227 54.840 -0.073 0.000 0.814 187 L CB 1.598 43.599 42.059 -0.097 0.000 1.217 187 L HN -0.265 nan 8.230 nan 0.000 0.420 188 K N 4.341 124.719 120.400 -0.037 0.000 2.220 188 K HA 0.269 4.589 4.320 0.000 0.000 0.283 188 K C -0.204 176.393 176.600 -0.004 0.000 1.098 188 K CA -0.416 55.861 56.287 -0.016 0.000 0.928 188 K CB 0.356 32.844 32.500 -0.019 0.000 1.214 188 K HN 0.449 nan 8.250 nan 0.000 0.442 189 M N 4.793 124.406 119.600 0.021 0.000 2.248 189 M HA 0.109 4.589 4.480 0.000 0.000 0.345 189 M C -1.860 174.461 176.300 0.035 0.000 1.243 189 M CA -1.725 53.603 55.300 0.046 0.000 1.090 189 M CB -0.099 32.529 32.600 0.047 0.000 1.683 189 M HN 0.384 nan 8.290 nan 0.000 0.450 190 P HA 0.371 nan 4.420 nan 0.000 0.278 190 P C 0.109 177.482 177.300 0.122 0.000 1.266 190 P CA -0.421 62.707 63.100 0.047 0.000 0.807 190 P CB 0.471 32.150 31.700 -0.035 0.000 1.094 191 G N -0.491 108.440 108.800 0.218 0.000 2.494 191 G HA2 0.332 4.292 3.960 0.000 0.000 0.270 191 G HA3 0.332 4.292 3.960 0.000 0.000 0.270 191 G C -0.569 174.509 174.900 0.296 0.000 1.423 191 G CA -0.632 44.608 45.100 0.234 0.000 1.055 191 G HN 0.382 nan 8.290 nan 0.000 0.536 192 V N 0.916 120.965 119.914 0.225 0.000 2.521 192 V HA 0.390 4.510 4.120 0.000 0.000 0.286 192 V C -0.096 176.077 176.094 0.131 0.000 1.034 192 V CA 0.427 62.795 62.300 0.115 0.000 1.045 192 V CB -0.700 31.145 31.823 0.037 0.000 0.974 192 V HN 0.685 nan 8.190 nan 0.000 0.480 193 Y N 4.190 124.279 120.300 -0.350 0.000 2.728 193 Y HA 0.809 5.360 4.550 0.000 0.000 0.330 193 Y C -1.826 173.635 175.900 -0.731 0.000 1.234 193 Y CA -2.268 55.529 58.100 -0.505 0.000 1.070 193 Y CB 1.444 39.674 38.460 -0.382 0.000 1.300 193 Y HN 0.401 nan 8.280 nan 0.000 0.467 194 Y N -0.016 120.248 120.300 -0.061 0.000 2.442 194 Y HA 0.667 5.218 4.550 0.000 0.000 0.344 194 Y C -1.063 174.773 175.900 -0.106 0.000 0.976 194 Y CA -1.520 56.498 58.100 -0.138 0.000 1.040 194 Y CB 2.308 40.745 38.460 -0.039 0.000 1.228 194 Y HN 0.530 nan 8.280 nan 0.000 0.451 195 V N 3.396 123.293 119.914 -0.028 0.000 2.384 195 V HA 0.332 4.453 4.120 0.000 0.000 0.287 195 V C -0.701 175.383 176.094 -0.017 0.000 1.020 195 V CA -0.887 61.389 62.300 -0.040 0.000 0.850 195 V CB 1.261 33.018 31.823 -0.109 0.000 0.987 195 V HN 0.678 nan 8.190 nan 0.000 0.436 196 D N 5.388 125.785 120.400 -0.006 0.000 2.210 196 D HA 0.657 5.297 4.640 0.000 0.000 0.249 196 D C 0.074 176.364 176.300 -0.017 0.000 1.062 196 D CA -0.233 53.762 54.000 -0.007 0.000 0.891 196 D CB 1.636 42.437 40.800 0.002 0.000 1.186 196 D HN 0.668 nan 8.370 nan 0.000 0.432 197 R N 0.210 120.700 120.500 -0.016 0.000 2.716 197 R HA 0.611 4.951 4.340 0.000 0.000 0.271 197 R C -0.978 175.326 176.300 0.008 0.000 1.028 197 R CA -1.104 54.988 56.100 -0.013 0.000 0.883 197 R CB 2.121 32.395 30.300 -0.042 0.000 1.250 197 R HN 0.268 nan 8.270 nan 0.000 0.465 198 R N 1.815 122.330 120.500 0.025 0.000 2.483 198 R HA 0.394 4.734 4.340 0.000 0.000 0.303 198 R C -1.584 174.758 176.300 0.070 0.000 0.987 198 R CA -0.699 55.438 56.100 0.061 0.000 0.881 198 R CB 1.605 31.953 30.300 0.079 0.000 1.177 198 R HN 0.713 nan 8.270 nan 0.000 0.451 199 L N 4.138 125.414 121.223 0.090 0.000 2.280 199 L HA 0.444 4.784 4.340 0.000 0.000 0.287 199 L C -0.976 175.997 176.870 0.171 0.000 1.023 199 L CA -0.153 54.752 54.840 0.108 0.000 0.819 199 L CB 1.283 43.387 42.059 0.076 0.000 1.212 199 L HN 0.658 nan 8.230 nan 0.000 0.420 200 E N 3.652 123.948 120.200 0.159 0.000 2.187 200 E HA 0.347 4.697 4.350 0.000 0.000 0.268 200 E C -1.018 175.655 176.600 0.122 0.000 0.896 200 E CA -0.951 55.536 56.400 0.145 0.000 0.766 200 E CB 1.836 31.611 29.700 0.124 0.000 1.142 200 E HN 0.358 nan 8.360 nan 0.000 0.408 201 R N 3.626 124.187 120.500 0.101 0.000 2.343 201 R HA 0.071 4.411 4.340 0.000 0.000 0.326 201 R C 0.233 176.545 176.300 0.020 0.000 1.055 201 R CA 0.158 56.287 56.100 0.049 0.000 0.961 201 R CB 0.103 30.427 30.300 0.040 0.000 0.978 201 R HN 0.569 nan 8.270 nan 0.000 0.443 202 I N 2.727 123.300 120.570 0.005 0.000 3.427 202 I HA 0.184 4.355 4.170 0.000 0.000 0.288 202 I C 0.305 176.415 176.117 -0.012 0.000 1.249 202 I CA 0.826 62.125 61.300 -0.002 0.000 1.421 202 I CB -0.802 37.198 38.000 0.001 0.000 1.086 202 I HN 0.631 nan 8.210 nan 0.000 0.448 203 K N 0.719 121.102 120.400 -0.030 0.000 2.622 203 K HA 0.313 4.633 4.320 0.000 0.000 0.273 203 K C -1.248 175.323 176.600 -0.049 0.000 0.957 203 K CA -0.417 55.864 56.287 -0.009 0.000 0.861 203 K CB 2.886 35.413 32.500 0.046 0.000 1.405 203 K HN 0.086 nan 8.250 nan 0.000 0.406 204 E N 0.650 120.844 120.200 -0.010 0.000 2.445 204 E HA 0.844 5.194 4.350 0.000 0.000 0.279 204 E C -1.672 174.961 176.600 0.055 0.000 1.018 204 E CA -1.234 55.155 56.400 -0.019 0.000 0.816 204 E CB 1.936 31.555 29.700 -0.134 0.000 1.356 204 E HN 0.564 nan 8.360 nan 0.000 0.462 205 A N 0.861 123.728 122.820 0.078 0.000 2.609 205 A HA 0.639 4.959 4.320 0.000 0.000 0.291 205 A C -1.214 176.375 177.584 0.008 0.000 1.096 205 A CA -0.381 51.678 52.037 0.037 0.000 0.684 205 A CB 0.876 19.886 19.000 0.017 0.000 1.282 205 A HN 0.711 nan 8.150 nan 0.000 0.412 206 D N 0.956 121.346 120.400 -0.017 0.000 2.699 206 D HA -0.116 4.524 4.640 0.000 0.000 0.239 206 D C -0.279 176.001 176.300 -0.034 0.000 1.136 206 D CA 1.748 55.736 54.000 -0.021 0.000 0.668 206 D CB -0.783 40.013 40.800 -0.008 0.000 1.060 206 D HN 0.724 nan 8.370 nan 0.000 0.429 207 K N -0.616 119.755 120.400 -0.047 0.000 3.162 207 K HA -0.244 4.076 4.320 0.000 0.000 0.268 207 K C 0.514 177.058 176.600 -0.093 0.000 1.062 207 K CA 1.259 57.507 56.287 -0.064 0.000 0.769 207 K CB -1.769 30.697 32.500 -0.056 0.000 1.274 207 K HN 0.757 nan 8.250 nan 0.000 0.478 208 E N -2.645 117.483 120.200 -0.121 0.000 3.496 208 E HA -0.266 4.084 4.350 0.000 0.000 0.300 208 E C 0.703 177.176 176.600 -0.211 0.000 0.877 208 E CA 1.433 57.703 56.400 -0.218 0.000 1.050 208 E CB -1.555 28.044 29.700 -0.168 0.000 1.532 208 E HN 0.733 nan 8.360 nan 0.000 0.447 209 T N -2.392 112.103 114.554 -0.098 0.000 3.129 209 T HA 0.059 4.410 4.350 0.000 0.000 0.251 209 T C 0.097 174.803 174.700 0.010 0.000 1.117 209 T CA 0.330 62.411 62.100 -0.032 0.000 1.034 209 T CB 0.015 68.891 68.868 0.014 0.000 0.968 209 T HN 0.327 nan 8.240 nan 0.000 0.526 210 Y N 0.584 120.772 120.300 -0.187 0.000 2.354 210 Y HA 0.587 5.137 4.550 0.000 0.000 0.330 210 Y C -1.737 173.989 175.900 -0.290 0.000 1.011 210 Y CA -1.259 56.725 58.100 -0.194 0.000 1.099 210 Y CB 1.883 40.269 38.460 -0.123 0.000 1.179 210 Y HN -0.056 nan 8.280 nan 0.000 0.442 211 V N 5.831 125.149 119.914 -0.994 0.000 2.760 211 V HA 0.380 4.500 4.120 0.000 0.000 0.309 211 V C -1.078 174.539 176.094 -0.794 0.000 1.077 211 V CA -0.940 60.867 62.300 -0.821 0.000 0.910 211 V CB 2.022 33.245 31.823 -1.000 0.000 1.008 211 V HN 0.764 nan 8.190 nan 0.000 0.424 212 E N 3.187 123.105 120.200 -0.470 0.000 2.165 212 E HA 0.520 4.870 4.350 0.000 0.000 0.266 212 E C -1.017 175.494 176.600 -0.149 0.000 0.889 212 E CA -0.484 55.742 56.400 -0.289 0.000 0.756 212 E CB 1.516 31.135 29.700 -0.134 0.000 1.131 212 E HN 0.691 nan 8.360 nan 0.000 0.411 213 Q N 2.216 121.946 119.800 -0.115 0.000 2.306 213 Q HA 0.341 4.681 4.340 0.000 0.000 0.265 213 Q C -1.298 174.732 176.000 0.051 0.000 1.022 213 Q CA -0.914 54.879 55.803 -0.018 0.000 0.853 213 Q CB 2.121 30.846 28.738 -0.022 0.000 1.327 213 Q HN 0.541 nan 8.270 nan 0.000 0.449 214 H N 0.545 119.607 119.070 -0.013 0.000 2.717 214 H HA 0.407 4.963 4.556 0.000 0.000 0.366 214 H C -1.642 173.691 175.328 0.009 0.000 1.132 214 H CA -0.446 55.595 56.048 -0.011 0.000 1.180 214 H CB 1.646 31.405 29.762 -0.005 0.000 1.678 214 H HN 0.513 nan 8.280 nan 0.000 0.537 215 E N 4.287 124.151 120.200 -0.559 0.000 2.290 215 E HA 0.386 4.736 4.350 0.000 0.000 0.274 215 E C -1.713 174.668 176.600 -0.365 0.000 0.889 215 E CA -0.909 55.313 56.400 -0.297 0.000 0.760 215 E CB 2.476 32.085 29.700 -0.151 0.000 1.206 215 E HN 0.400 nan 8.360 nan 0.000 0.419 216 V N 2.848 122.687 119.914 -0.126 0.000 2.459 216 V HA 0.890 5.010 4.120 0.000 0.000 0.295 216 V C -1.272 174.816 176.094 -0.011 0.000 1.029 216 V CA -0.151 62.129 62.300 -0.033 0.000 0.874 216 V CB 1.291 33.159 31.823 0.074 0.000 0.985 216 V HN 0.720 nan 8.190 nan 0.000 0.438 217 A N 6.122 128.942 122.820 -0.000 0.000 2.414 217 A HA 0.787 5.107 4.320 0.000 0.000 0.286 217 A C -1.384 176.196 177.584 -0.006 0.000 1.073 217 A CA -0.445 51.586 52.037 -0.010 0.000 0.727 217 A CB 1.736 20.721 19.000 -0.025 0.000 1.215 217 A HN 1.000 nan 8.150 nan 0.000 0.430 218 V N 1.927 121.831 119.914 -0.018 0.000 2.540 218 V HA 0.749 4.870 4.120 0.000 0.000 0.302 218 V C 0.646 176.703 176.094 -0.062 0.000 1.035 218 V CA -0.275 62.008 62.300 -0.028 0.000 0.873 218 V CB 1.545 33.367 31.823 -0.001 0.000 0.992 218 V HN 1.254 nan 8.190 nan 0.000 0.428 219 A N 5.563 128.298 122.820 -0.142 0.000 2.279 219 A HA 1.014 5.334 4.320 0.000 0.000 0.303 219 A C 0.007 177.539 177.584 -0.087 0.000 1.108 219 A CA -0.530 51.412 52.037 -0.159 0.000 0.830 219 A CB 0.900 19.584 19.000 -0.526 0.000 1.106 219 A HN 1.072 nan 8.150 nan 0.000 0.493 220 R N -0.259 120.238 120.500 -0.005 0.000 2.709 220 R HA 0.478 4.818 4.340 0.000 0.000 0.270 220 R C -1.705 174.636 176.300 0.068 0.000 1.038 220 R CA -0.804 55.300 56.100 0.006 0.000 0.872 220 R CB 0.460 30.805 30.300 0.074 0.000 1.259 220 R HN 0.583 nan 8.270 nan 0.000 0.473 221 Y N 0.049 120.459 120.300 0.184 0.000 2.421 221 Y HA 0.426 4.976 4.550 0.000 0.000 0.366 221 Y C 0.566 176.605 175.900 0.232 0.000 1.360 221 Y CA -0.632 57.614 58.100 0.243 0.000 1.663 221 Y CB 0.837 39.378 38.460 0.135 0.000 1.677 221 Y HN 0.519 nan 8.280 nan 0.000 0.584 222 C N 2.246 121.785 119.300 0.398 0.000 2.325 222 C HA 0.153 4.613 4.460 0.000 0.000 0.347 222 C C 0.678 175.735 174.990 0.111 0.000 1.263 222 C CA -0.803 58.310 59.018 0.158 0.000 1.806 222 C CB -1.082 26.717 27.740 0.097 0.000 2.405 222 C HN 0.728 nan 8.230 nan 0.000 0.537 223 D N 3.716 124.154 120.400 0.064 0.000 2.347 223 D HA 0.047 4.687 4.640 0.000 0.000 0.213 223 D C 0.729 177.045 176.300 0.026 0.000 0.985 223 D CA 0.487 54.517 54.000 0.050 0.000 0.879 223 D CB -0.039 40.784 40.800 0.039 0.000 0.919 223 D HN 0.578 nan 8.370 nan 0.000 0.526 224 L N 1.954 123.184 121.223 0.012 0.000 2.461 224 L HA 0.155 4.495 4.340 0.000 0.000 0.272 224 L C -1.337 175.537 176.870 0.007 0.000 1.197 224 L CA -1.393 53.448 54.840 0.002 0.000 0.836 224 L CB -0.482 41.569 42.059 -0.013 0.000 1.105 224 L HN -0.163 nan 8.230 nan 0.000 0.477 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.102 63.100 0.003 0.000 0.800 225 P CB 0.000 31.700 31.700 0.001 0.000 0.726