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 1yuh_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTGAVTT SNYANWVQEK PDRLFTGLIG DATA SEQUENCE GTNNRGPGVP ARFSGSLIGD KAALTITGAQ TEDEAIYFcA LWYSNHWVFG DATA SEQUENCE GGTKLTVLGQ PKSSPSVTLF PPSSEELETN KATLVcTITD FYPGVVTVDW DATA SEQUENCE KVDGTPVTEG METTQPSKQS NNKYMASSYL TLSARAWERH ASYScQVTHE DATA SEQUENCE GHTVEKSLSR A 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.550 177.584 -0.057 0.000 1.274 2 A CA 0.000 51.928 52.037 -0.182 0.000 0.836 2 A CB 0.000 18.787 19.000 -0.356 0.000 0.831 3 V N 3.719 123.615 119.914 -0.031 0.000 2.444 3 V HA 0.618 4.738 4.120 0.000 0.000 0.294 3 V C -0.481 175.627 176.094 0.022 0.000 1.022 3 V CA -0.450 61.859 62.300 0.016 0.000 0.850 3 V CB 1.702 33.539 31.823 0.024 0.000 0.992 3 V HN 0.830 nan 8.190 nan 0.000 0.426 4 V N 5.895 125.838 119.914 0.048 0.000 2.432 4 V HA 0.358 4.478 4.120 0.000 0.000 0.271 4 V C 0.546 176.674 176.094 0.057 0.000 1.046 4 V CA 0.172 62.502 62.300 0.050 0.000 0.945 4 V CB 1.514 33.374 31.823 0.062 0.000 0.992 4 V HN 0.953 nan 8.190 nan 0.000 0.471 5 T N 5.800 120.380 114.554 0.042 0.000 2.912 5 T HA 0.538 4.889 4.350 0.000 0.000 0.326 5 T C -0.546 174.179 174.700 0.042 0.000 1.080 5 T CA -0.738 61.387 62.100 0.041 0.000 1.000 5 T CB 0.499 69.389 68.868 0.036 0.000 1.008 5 T HN 0.790 nan 8.240 nan 0.000 0.473 6 Q N 3.511 123.332 119.800 0.035 0.000 2.312 6 Q HA 0.530 4.870 4.340 0.000 0.000 0.263 6 Q C 0.020 176.042 176.000 0.038 0.000 0.995 6 Q CA -1.163 54.662 55.803 0.037 0.000 0.853 6 Q CB 0.822 29.552 28.738 -0.014 0.000 1.300 6 Q HN 0.579 nan 8.270 nan 0.000 0.448 7 E N 1.363 121.593 120.200 0.049 0.000 2.598 7 E HA -0.178 4.172 4.350 0.000 0.000 0.273 7 E C 0.109 176.727 176.600 0.029 0.000 1.029 7 E CA 0.754 57.178 56.400 0.041 0.000 0.985 7 E CB 0.436 30.164 29.700 0.047 0.000 0.988 7 E HN 0.704 nan 8.360 nan 0.000 0.460 8 S N 1.568 117.283 115.700 0.025 0.000 2.344 8 S HA 0.049 4.519 4.470 0.000 0.000 0.217 8 S C 0.443 175.049 174.600 0.010 0.000 1.033 8 S CA 1.228 59.439 58.200 0.018 0.000 1.017 8 S CB -0.192 63.021 63.200 0.023 0.000 0.941 8 S HN 1.042 nan 8.310 nan 0.000 0.430 9 A N 0.381 123.210 122.820 0.014 0.000 2.518 9 A HA 0.570 4.890 4.320 0.000 0.000 0.295 9 A C -0.867 176.723 177.584 0.010 0.000 1.052 9 A CA -0.821 51.223 52.037 0.012 0.000 0.824 9 A CB 0.458 19.461 19.000 0.005 0.000 1.325 9 A HN 0.870 nan 8.150 nan 0.000 0.394 10 L N -0.548 120.683 121.223 0.014 0.000 2.283 10 L HA 1.049 5.389 4.340 0.000 0.000 0.259 10 L C -0.394 176.477 176.870 0.001 0.000 1.027 10 L CA -0.829 54.014 54.840 0.005 0.000 0.828 10 L CB 2.086 44.148 42.059 0.004 0.000 1.380 10 L HN 0.466 nan 8.230 nan 0.000 0.425 11 T N -0.456 114.096 114.554 -0.004 0.000 2.932 11 T HA 0.741 5.091 4.350 0.000 0.000 0.289 11 T C -0.456 174.242 174.700 -0.004 0.000 1.039 11 T CA -0.506 61.594 62.100 0.000 0.000 1.024 11 T CB 1.869 70.740 68.868 0.004 0.000 1.090 11 T HN 0.915 nan 8.240 nan 0.000 0.496 12 T N -0.183 114.372 114.554 0.002 0.000 2.718 12 T HA 0.560 4.910 4.350 0.000 0.000 0.306 12 T C -1.574 173.130 174.700 0.007 0.000 1.485 12 T CA -0.591 61.505 62.100 -0.006 0.000 0.997 12 T CB 1.550 70.402 68.868 -0.027 0.000 1.504 12 T HN 0.675 nan 8.240 nan 0.000 0.497 13 S N 2.400 118.099 115.700 -0.001 0.000 2.489 13 S HA 0.667 5.137 4.470 0.000 0.000 0.291 13 S C -2.576 172.022 174.600 -0.004 0.000 1.151 13 S CA -1.578 56.624 58.200 0.004 0.000 1.082 13 S CB 1.134 64.332 63.200 -0.003 0.000 1.019 13 S HN 0.606 nan 8.310 nan 0.000 0.492 14 P HA 0.197 nan 4.420 nan 0.000 0.256 14 P C 0.809 178.102 177.300 -0.012 0.000 1.189 14 P CA 0.948 64.047 63.100 -0.002 0.000 0.808 14 P CB 0.059 31.765 31.700 0.011 0.000 0.793 15 G N 3.050 111.836 108.800 -0.024 0.000 2.905 15 G HA2 -0.140 3.820 3.960 0.000 0.000 0.196 15 G HA3 -0.140 3.820 3.960 0.000 0.000 0.196 15 G C -0.094 174.783 174.900 -0.039 0.000 1.044 15 G CA -0.467 44.616 45.100 -0.029 0.000 0.778 15 G HN 0.500 nan 8.290 nan 0.000 0.474 16 E N 2.241 122.418 120.200 -0.038 0.000 2.373 16 E HA 0.428 4.778 4.350 0.000 0.000 0.263 16 E C 0.264 176.826 176.600 -0.063 0.000 1.073 16 E CA 0.087 56.461 56.400 -0.044 0.000 0.894 16 E CB 0.451 30.130 29.700 -0.035 0.000 1.008 16 E HN 0.311 nan 8.360 nan 0.000 0.420 17 T N 0.613 115.127 114.554 -0.067 0.000 2.933 17 T HA 0.130 4.481 4.350 0.000 0.000 0.306 17 T C 0.184 174.827 174.700 -0.095 0.000 1.045 17 T CA -0.212 61.835 62.100 -0.087 0.000 1.143 17 T CB 0.388 69.211 68.868 -0.075 0.000 1.003 17 T HN 0.274 nan 8.240 nan 0.000 0.540 18 V N 3.864 123.699 119.914 -0.132 0.000 2.525 18 V HA 0.539 4.659 4.120 0.000 0.000 0.299 18 V C -0.631 175.366 176.094 -0.162 0.000 1.034 18 V CA -0.490 61.732 62.300 -0.130 0.000 0.863 18 V CB 2.189 33.933 31.823 -0.132 0.000 0.999 18 V HN 1.028 nan 8.190 nan 0.000 0.423 19 T N 8.346 122.826 114.554 -0.123 0.000 2.963 19 T HA 0.575 4.925 4.350 0.000 0.000 0.343 19 T C -0.360 174.283 174.700 -0.095 0.000 1.146 19 T CA -0.271 61.748 62.100 -0.134 0.000 1.016 19 T CB 0.644 69.453 68.868 -0.099 0.000 1.046 19 T HN 0.467 nan 8.240 nan 0.000 0.496 20 L N 2.799 123.952 121.223 -0.116 0.000 2.468 20 L HA 0.715 5.055 4.340 0.000 0.000 0.254 20 L C 1.242 178.195 176.870 0.138 0.000 1.171 20 L CA -0.287 54.575 54.840 0.036 0.000 0.809 20 L CB 0.389 42.549 42.059 0.169 0.000 1.155 20 L HN 0.738 nan 8.230 nan 0.000 0.473 21 T N -3.369 111.351 114.554 0.277 0.000 2.804 21 T HA 0.592 4.942 4.350 0.000 0.000 0.290 21 T C -1.093 173.828 174.700 0.367 0.000 1.099 21 T CA -0.769 61.526 62.100 0.324 0.000 1.011 21 T CB 1.506 70.474 68.868 0.167 0.000 1.291 21 T HN 0.598 nan 8.240 nan 0.000 0.523 22 c N 2.424 121.201 118.600 0.295 0.000 3.078 22 c HA 0.622 5.192 4.570 0.000 0.000 0.320 22 c C -0.088 174.077 174.090 0.124 0.000 1.039 22 c CA -0.679 55.753 56.329 0.171 0.000 1.386 22 c CB -0.921 41.675 42.510 0.144 0.000 1.836 22 c HN 1.104 nan 8.230 nan 0.000 0.514 23 R N 2.446 122.998 120.500 0.086 0.000 2.643 23 R HA 0.796 5.136 4.340 0.000 0.000 0.272 23 R C -0.436 175.891 176.300 0.045 0.000 0.995 23 R CA -0.280 55.860 56.100 0.067 0.000 1.032 23 R CB 1.526 31.859 30.300 0.056 0.000 1.126 23 R HN 0.496 nan 8.270 nan 0.000 0.505 24 S N 0.359 116.079 115.700 0.033 0.000 2.433 24 S HA 0.097 4.567 4.470 0.000 0.000 0.310 24 S C 0.920 175.514 174.600 -0.011 0.000 1.097 24 S CA -0.506 57.697 58.200 0.005 0.000 1.103 24 S CB 1.266 64.460 63.200 -0.010 0.000 0.992 24 S HN 0.732 nan 8.310 nan 0.000 0.469 25 S N 3.390 119.078 115.700 -0.019 0.000 2.420 25 S HA -0.101 4.369 4.470 0.000 0.000 0.237 25 S C 0.930 175.502 174.600 -0.047 0.000 1.023 25 S CA 1.161 59.346 58.200 -0.025 0.000 0.991 25 S CB -0.812 62.373 63.200 -0.024 0.000 0.792 25 S HN 0.712 nan 8.310 nan 0.000 0.488 26 T N 2.260 116.764 114.554 -0.084 0.000 3.945 26 T HA 0.533 4.883 4.350 0.000 0.000 0.306 26 T C 1.441 176.103 174.700 -0.065 0.000 1.475 26 T CA 0.185 62.215 62.100 -0.117 0.000 1.177 26 T CB -0.379 68.330 68.868 -0.265 0.000 1.272 26 T HN 0.653 nan 8.240 nan 0.000 0.930 27 G N 2.456 111.237 108.800 -0.030 0.000 5.218 27 G HA2 -0.147 3.813 3.960 0.000 0.000 0.342 27 G HA3 -0.147 3.813 3.960 0.000 0.000 0.342 27 G C 0.266 175.171 174.900 0.009 0.000 1.391 27 G CA 0.252 45.349 45.100 -0.005 0.000 1.096 27 G HN 1.393 nan 8.290 nan 0.000 0.831 28 A N -1.978 120.852 122.820 0.017 0.000 2.597 28 A HA 0.672 4.993 4.320 0.000 0.000 0.292 28 A C -0.662 176.953 177.584 0.053 0.000 1.057 28 A CA 0.284 52.342 52.037 0.035 0.000 0.674 28 A CB 1.096 20.117 19.000 0.034 0.000 1.278 28 A HN 1.638 nan 8.150 nan 0.000 0.416 29 V N 1.729 121.682 119.914 0.065 0.000 2.488 29 V HA 0.553 4.673 4.120 0.000 0.000 0.277 29 V C 0.925 177.060 176.094 0.067 0.000 1.046 29 V CA 0.627 62.976 62.300 0.082 0.000 0.986 29 V CB 0.985 32.871 31.823 0.106 0.000 0.989 29 V HN 1.115 nan 8.190 nan 0.000 0.475 30 T N 1.565 116.160 114.554 0.068 0.000 2.940 30 T HA 0.223 4.573 4.350 0.000 0.000 0.288 30 T C 1.245 175.969 174.700 0.039 0.000 1.033 30 T CA 0.227 62.355 62.100 0.047 0.000 1.033 30 T CB 1.765 70.659 68.868 0.043 0.000 1.079 30 T HN 0.835 nan 8.240 nan 0.000 0.496 31 T N 1.436 115.990 114.554 0.001 0.000 3.052 31 T HA -0.109 4.241 4.350 0.000 0.000 0.270 31 T C 1.948 176.594 174.700 -0.091 0.000 1.147 31 T CA 2.155 64.220 62.100 -0.057 0.000 1.089 31 T CB -1.033 67.774 68.868 -0.101 0.000 0.875 31 T HN 0.788 nan 8.240 nan 0.000 0.541 32 S N 2.986 118.689 115.700 0.004 0.000 2.377 32 S HA -0.262 4.208 4.470 0.000 0.000 0.224 32 S C 1.828 176.551 174.600 0.206 0.000 1.042 32 S CA 1.719 59.971 58.200 0.086 0.000 1.086 32 S CB -1.115 62.141 63.200 0.093 0.000 0.995 32 S HN 0.708 nan 8.310 nan 0.000 0.428 33 N N 0.993 119.810 118.700 0.195 0.000 2.659 33 N HA -0.098 4.642 4.740 0.000 0.000 0.194 33 N C -0.118 175.623 175.510 0.385 0.000 1.140 33 N CA 0.818 54.027 53.050 0.265 0.000 0.936 33 N CB -1.225 37.392 38.487 0.216 0.000 0.970 33 N HN 0.604 nan 8.380 nan 0.000 0.449 34 Y N -0.738 119.657 120.300 0.158 0.000 3.152 34 Y HA -0.330 4.220 4.550 0.000 0.000 0.212 34 Y C 0.719 176.803 175.900 0.306 0.000 1.198 34 Y CA 0.048 58.263 58.100 0.191 0.000 1.220 34 Y CB -2.016 36.522 38.460 0.130 0.000 1.326 34 Y HN 0.251 nan 8.280 nan 0.000 0.562 35 A N 1.274 124.320 122.820 0.377 0.000 2.598 35 A HA 0.051 4.371 4.320 0.000 0.000 0.239 35 A C 0.523 178.319 177.584 0.353 0.000 1.032 35 A CA 0.486 52.739 52.037 0.361 0.000 0.760 35 A CB 0.052 19.252 19.000 0.333 0.000 0.946 35 A HN 0.557 nan 8.150 nan 0.000 0.512 36 N N 1.438 120.292 118.700 0.256 0.000 2.354 36 N HA 0.323 5.063 4.740 0.000 0.000 0.287 36 N C -1.732 173.842 175.510 0.107 0.000 1.016 36 N CA -0.124 53.020 53.050 0.157 0.000 0.871 36 N CB 1.443 39.859 38.487 -0.118 0.000 1.299 36 N HN 0.739 nan 8.380 nan 0.000 0.482 37 W N 3.209 124.586 121.300 0.128 0.000 2.286 37 W HA 0.266 4.926 4.660 0.000 0.000 0.296 37 W C 0.515 177.171 176.519 0.230 0.000 0.911 37 W CA -0.600 56.865 57.345 0.200 0.000 1.761 37 W CB 0.349 29.926 29.460 0.195 0.000 1.820 37 W HN 0.144 nan 8.180 nan 0.000 0.403 38 V N -0.051 120.083 119.914 0.368 0.000 3.133 38 V HA 0.393 4.513 4.120 0.000 0.000 0.305 38 V C 0.022 176.357 176.094 0.401 0.000 1.084 38 V CA -0.586 61.936 62.300 0.369 0.000 1.089 38 V CB 1.558 33.595 31.823 0.356 0.000 1.073 38 V HN 0.402 nan 8.190 nan 0.000 0.477 39 Q N 1.614 121.583 119.800 0.282 0.000 2.397 39 Q HA 0.337 4.677 4.340 0.000 0.000 0.260 39 Q C -0.666 175.167 176.000 -0.279 0.000 1.002 39 Q CA -0.391 55.388 55.803 -0.040 0.000 0.716 39 Q CB 1.508 30.174 28.738 -0.119 0.000 1.258 39 Q HN 1.023 nan 8.270 nan 0.000 0.477 40 E N 3.104 122.978 120.200 -0.543 0.000 2.266 40 E HA 0.405 4.755 4.350 0.000 0.000 0.277 40 E C -0.588 175.743 176.600 -0.449 0.000 1.018 40 E CA -0.710 55.187 56.400 -0.837 0.000 0.840 40 E CB 1.844 30.855 29.700 -1.149 0.000 1.082 40 E HN 0.201 nan 8.360 nan 0.000 0.395 41 K N 1.468 121.653 120.400 -0.359 0.000 2.066 41 K HA 0.375 4.696 4.320 0.000 0.000 0.261 41 K C -2.097 174.403 176.600 -0.166 0.000 0.992 41 K CA -1.740 54.419 56.287 -0.215 0.000 1.309 41 K CB -0.502 31.907 32.500 -0.152 0.000 2.459 41 K HN 0.510 nan 8.250 nan 0.000 0.942 42 P HA -0.125 nan 4.420 nan 0.000 0.257 42 P C -0.539 176.704 177.300 -0.096 0.000 1.144 42 P CA 0.687 63.733 63.100 -0.091 0.000 0.761 42 P CB -0.195 31.471 31.700 -0.056 0.000 0.734 43 D N 4.000 124.344 120.400 -0.093 0.000 4.267 43 D HA -0.251 4.389 4.640 0.000 0.000 0.190 43 D C 0.666 176.929 176.300 -0.062 0.000 1.151 43 D CA 0.800 54.755 54.000 -0.075 0.000 0.948 43 D CB -0.117 40.653 40.800 -0.050 0.000 0.951 43 D HN 0.504 nan 8.370 nan 0.000 0.510 44 R N -0.067 120.391 120.500 -0.071 0.000 3.989 44 R HA -0.236 4.104 4.340 0.000 0.000 0.335 44 R C 0.376 176.688 176.300 0.020 0.000 1.223 44 R CA 0.776 56.866 56.100 -0.017 0.000 0.962 44 R CB -1.430 28.877 30.300 0.012 0.000 1.393 44 R HN 0.477 nan 8.270 nan 0.000 0.554 45 L N 0.132 121.323 121.223 -0.054 0.000 2.371 45 L HA 0.205 4.545 4.340 0.000 0.000 0.272 45 L C 0.821 177.651 176.870 -0.067 0.000 1.124 45 L CA 0.116 54.943 54.840 -0.022 0.000 0.816 45 L CB 0.312 42.341 42.059 -0.049 0.000 1.129 45 L HN -0.074 nan 8.230 nan 0.000 0.448 46 F N -0.168 119.749 119.950 -0.054 0.000 2.791 46 F HA 0.120 4.647 4.527 0.000 0.000 0.316 46 F C 0.645 176.419 175.800 -0.042 0.000 1.134 46 F CA -0.513 57.454 58.000 -0.055 0.000 1.222 46 F CB 0.341 39.293 39.000 -0.080 0.000 1.034 46 F HN 0.446 nan 8.300 nan 0.000 0.516 47 T N 1.234 115.851 114.554 0.106 0.000 1.852 47 T HA -0.164 4.186 4.350 0.000 0.000 0.699 47 T C 0.784 175.526 174.700 0.071 0.000 0.995 47 T CA 0.787 62.917 62.100 0.050 0.000 3.772 47 T CB -0.591 68.263 68.868 -0.024 0.000 1.553 47 T HN 0.566 nan 8.240 nan 0.000 0.307 48 G N 2.895 111.725 108.800 0.050 0.000 2.356 48 G HA2 0.469 4.429 3.960 0.000 0.000 0.300 48 G HA3 0.469 4.429 3.960 0.000 0.000 0.300 48 G C 0.625 175.534 174.900 0.015 0.000 1.107 48 G CA -0.828 44.304 45.100 0.053 0.000 0.960 48 G HN 0.483 nan 8.290 nan 0.000 0.418 49 L N 3.530 124.772 121.223 0.032 0.000 2.115 49 L HA 0.326 4.666 4.340 0.000 0.000 0.200 49 L C 1.124 178.020 176.870 0.043 0.000 1.094 49 L CA 0.746 55.562 54.840 -0.040 0.000 0.769 49 L CB -0.558 41.439 42.059 -0.103 0.000 0.931 49 L HN 0.339 nan 8.230 nan 0.000 0.455 50 I N 0.297 120.972 120.570 0.174 0.000 2.355 50 I HA 0.434 4.604 4.170 0.000 0.000 0.288 50 I C 0.338 176.588 176.117 0.221 0.000 0.999 50 I CA -0.303 61.112 61.300 0.193 0.000 1.163 50 I CB 0.485 38.607 38.000 0.202 0.000 1.316 50 I HN 0.125 nan 8.210 nan 0.000 0.454 51 G N 3.261 112.152 108.800 0.152 0.000 2.367 51 G HA2 0.494 4.454 3.960 0.000 0.000 0.314 51 G HA3 0.494 4.454 3.960 0.000 0.000 0.314 51 G C 0.584 175.594 174.900 0.183 0.000 1.130 51 G CA -0.422 44.773 45.100 0.158 0.000 0.864 51 G HN 0.975 nan 8.290 nan 0.000 0.486 52 G N 1.131 110.082 108.800 0.250 0.000 2.369 52 G HA2 -0.011 3.949 3.960 0.000 0.000 0.286 52 G HA3 -0.011 3.949 3.960 0.000 0.000 0.286 52 G C 1.054 176.007 174.900 0.088 0.000 0.938 52 G CA 1.050 46.267 45.100 0.195 0.000 1.271 52 G HN 1.863 nan 8.290 nan 0.000 0.488 53 T N -1.647 112.997 114.554 0.150 0.000 10.732 53 T HA -0.407 3.943 4.350 0.000 0.000 0.396 53 T C 1.598 176.344 174.700 0.077 0.000 1.605 53 T CA 3.073 65.244 62.100 0.118 0.000 2.571 53 T CB -1.209 67.686 68.868 0.046 0.000 2.779 53 T HN 2.092 nan 8.240 nan 0.000 1.025 54 N N -0.553 118.185 118.700 0.063 0.000 1.863 54 N HA 0.037 4.777 4.740 0.000 0.000 0.241 54 N C -0.275 175.260 175.510 0.042 0.000 1.395 54 N CA 0.367 53.437 53.050 0.034 0.000 0.765 54 N CB -0.257 38.238 38.487 0.014 0.000 1.120 54 N HN 0.455 nan 8.380 nan 0.000 0.510 55 N N 1.694 120.430 118.700 0.059 0.000 2.394 55 N HA -0.044 4.696 4.740 0.000 0.000 0.288 55 N C -0.297 175.248 175.510 0.058 0.000 1.272 55 N CA -0.284 52.801 53.050 0.058 0.000 1.004 55 N CB 0.433 38.965 38.487 0.074 0.000 1.393 55 N HN 0.252 nan 8.380 nan 0.000 0.488 56 R N 2.259 122.785 120.500 0.044 0.000 2.784 56 R HA 0.115 4.455 4.340 0.000 0.000 0.266 56 R C 0.519 176.833 176.300 0.023 0.000 1.044 56 R CA -0.094 56.027 56.100 0.035 0.000 1.151 56 R CB 0.521 30.844 30.300 0.038 0.000 1.037 56 R HN 0.573 nan 8.270 nan 0.000 0.478 57 G N 1.489 110.290 108.800 0.002 0.000 2.547 57 G HA2 0.218 4.178 3.960 0.000 0.000 0.291 57 G HA3 0.218 4.178 3.960 0.000 0.000 0.291 57 G C -1.902 172.993 174.900 -0.007 0.000 1.211 57 G CA -1.028 44.070 45.100 -0.003 0.000 0.950 57 G HN 0.583 nan 8.290 nan 0.000 0.504 58 P HA 0.104 nan 4.420 nan 0.000 0.301 58 P C 0.609 177.908 177.300 -0.002 0.000 1.560 58 P CA 1.058 64.157 63.100 -0.001 0.000 0.784 58 P CB -0.266 31.433 31.700 -0.001 0.000 1.715 59 G N -1.739 107.059 108.800 -0.004 0.000 2.407 59 G HA2 -0.104 3.856 3.960 0.000 0.000 0.210 59 G HA3 -0.104 3.856 3.960 0.000 0.000 0.210 59 G C -0.323 174.570 174.900 -0.011 0.000 1.015 59 G CA -0.581 44.519 45.100 -0.000 0.000 0.807 59 G HN 0.230 nan 8.290 nan 0.000 0.539 60 V N 1.739 121.632 119.914 -0.034 0.000 2.583 60 V HA 0.413 4.533 4.120 0.000 0.000 0.287 60 V C -1.505 174.603 176.094 0.024 0.000 1.051 60 V CA -1.265 60.980 62.300 -0.091 0.000 1.010 60 V CB 1.301 33.000 31.823 -0.207 0.000 0.988 60 V HN 0.137 nan 8.190 nan 0.000 0.478 61 P HA 0.146 nan 4.420 nan 0.000 0.267 61 P C -0.304 177.151 177.300 0.258 0.000 1.209 61 P CA -0.043 63.188 63.100 0.218 0.000 0.763 61 P CB 0.519 32.386 31.700 0.279 0.000 0.816 62 A N 4.035 126.940 122.820 0.141 0.000 3.048 62 A HA 0.080 4.400 4.320 0.000 0.000 0.264 62 A C 1.412 179.037 177.584 0.068 0.000 1.796 62 A CA 0.168 52.270 52.037 0.107 0.000 1.445 62 A CB -1.116 17.921 19.000 0.061 0.000 1.074 62 A HN 0.635 nan 8.150 nan 0.000 0.621 63 R N 0.495 121.046 120.500 0.085 0.000 2.437 63 R HA 0.247 4.587 4.340 0.000 0.000 0.184 63 R C -0.582 175.649 176.300 -0.116 0.000 0.850 63 R CA -0.155 55.914 56.100 -0.052 0.000 1.073 63 R CB 0.245 30.480 30.300 -0.110 0.000 1.336 63 R HN 0.399 nan 8.270 nan 0.000 0.640 64 F N 2.673 122.594 119.950 -0.048 0.000 2.518 64 F HA 0.131 4.658 4.527 0.000 0.000 0.375 64 F C -0.280 175.464 175.800 -0.093 0.000 1.097 64 F CA 0.580 58.534 58.000 -0.076 0.000 1.108 64 F CB 0.884 39.865 39.000 -0.030 0.000 1.078 64 F HN -0.030 nan 8.300 nan 0.000 0.564 65 S N 2.285 117.983 115.700 -0.005 0.000 2.473 65 S HA 0.609 5.079 4.470 0.000 0.000 0.307 65 S C 0.269 174.789 174.600 -0.133 0.000 1.094 65 S CA -0.860 57.304 58.200 -0.061 0.000 1.070 65 S CB 1.694 64.840 63.200 -0.090 0.000 1.019 65 S HN 0.771 nan 8.310 nan 0.000 0.480 66 G N 1.783 110.529 108.800 -0.090 0.000 2.504 66 G HA2 0.486 4.446 3.960 0.000 0.000 0.326 66 G HA3 0.486 4.446 3.960 0.000 0.000 0.326 66 G C -0.632 174.232 174.900 -0.061 0.000 1.073 66 G CA -0.419 44.619 45.100 -0.104 0.000 1.030 66 G HN 0.553 nan 8.290 nan 0.000 0.448 67 S N 2.307 117.962 115.700 -0.075 0.000 2.596 67 S HA 0.240 4.710 4.470 0.000 0.000 0.318 67 S C 0.108 174.709 174.600 0.001 0.000 1.097 67 S CA -0.583 57.597 58.200 -0.033 0.000 1.080 67 S CB 1.573 64.748 63.200 -0.041 0.000 0.991 67 S HN 0.600 nan 8.310 nan 0.000 0.471 68 L N 5.369 126.610 121.223 0.029 0.000 2.505 68 L HA 0.270 4.610 4.340 0.000 0.000 0.275 68 L C -0.714 176.181 176.870 0.041 0.000 1.264 68 L CA 0.049 54.924 54.840 0.058 0.000 1.148 68 L CB -0.465 41.625 42.059 0.052 0.000 1.377 68 L HN 0.637 nan 8.230 nan 0.000 0.442 69 I N 5.073 125.667 120.570 0.040 0.000 2.406 69 I HA 0.142 4.312 4.170 0.000 0.000 0.293 69 I C 1.389 177.526 176.117 0.034 0.000 1.101 69 I CA 0.568 61.884 61.300 0.026 0.000 1.334 69 I CB -0.006 38.003 38.000 0.015 0.000 1.421 69 I HN 0.807 nan 8.210 nan 0.000 0.513 70 G N 6.762 115.577 108.800 0.025 0.000 2.536 70 G HA2 -0.346 3.614 3.960 0.000 0.000 0.280 70 G HA3 -0.346 3.614 3.960 0.000 0.000 0.280 70 G C 0.149 175.068 174.900 0.033 0.000 1.152 70 G CA 0.484 45.600 45.100 0.025 0.000 0.970 70 G HN 0.804 nan 8.290 nan 0.000 0.549 71 D N 1.316 121.738 120.400 0.036 0.000 2.491 71 D HA 0.422 5.062 4.640 0.000 0.000 0.228 71 D C 0.603 176.936 176.300 0.055 0.000 1.183 71 D CA 0.541 54.566 54.000 0.041 0.000 0.827 71 D CB -0.037 40.782 40.800 0.033 0.000 0.989 71 D HN 0.945 nan 8.370 nan 0.000 0.494 72 K N -1.338 119.102 120.400 0.068 0.000 2.508 72 K HA 0.761 5.082 4.320 0.000 0.000 0.260 72 K C -0.914 175.762 176.600 0.127 0.000 0.949 72 K CA -1.356 54.987 56.287 0.094 0.000 0.834 72 K CB 1.773 34.329 32.500 0.093 0.000 1.365 72 K HN -0.091 nan 8.250 nan 0.000 0.437 73 A N 1.155 124.084 122.820 0.182 0.000 2.462 73 A HA 0.564 4.884 4.320 0.000 0.000 0.243 73 A C -0.351 177.409 177.584 0.294 0.000 1.076 73 A CA 0.031 52.222 52.037 0.256 0.000 0.773 73 A CB 0.033 19.269 19.000 0.394 0.000 1.010 73 A HN 0.863 nan 8.150 nan 0.000 0.493 74 A N 2.178 125.102 122.820 0.175 0.000 2.402 74 A HA 0.588 4.908 4.320 0.000 0.000 0.291 74 A C -0.825 176.616 177.584 -0.238 0.000 1.051 74 A CA -0.384 51.692 52.037 0.066 0.000 0.716 74 A CB 0.822 19.838 19.000 0.026 0.000 1.223 74 A HN 1.413 nan 8.150 nan 0.000 0.425 75 L N 2.369 123.217 121.223 -0.624 0.000 2.307 75 L HA 0.762 5.102 4.340 0.000 0.000 0.282 75 L C -0.359 176.218 176.870 -0.490 0.000 1.051 75 L CA 0.039 54.367 54.840 -0.853 0.000 0.804 75 L CB 1.816 42.836 42.059 -1.732 0.000 1.197 75 L HN 0.651 nan 8.230 nan 0.000 0.431 76 T N 5.983 120.318 114.554 -0.365 0.000 2.772 76 T HA 0.473 4.824 4.350 0.000 0.000 0.288 76 T C 0.043 174.535 174.700 -0.346 0.000 0.994 76 T CA -0.129 61.801 62.100 -0.284 0.000 0.951 76 T CB 0.540 69.291 68.868 -0.194 0.000 0.933 76 T HN 0.405 nan 8.240 nan 0.000 0.447 77 I N 3.798 124.120 120.570 -0.414 0.000 2.316 77 I HA 0.148 4.318 4.170 0.000 0.000 0.286 77 I C 0.472 176.384 176.117 -0.342 0.000 1.107 77 I CA -0.647 60.324 61.300 -0.550 0.000 1.219 77 I CB 0.010 37.619 38.000 -0.650 0.000 1.455 77 I HN 0.567 nan 8.210 nan 0.000 0.498 78 T N 3.755 118.143 114.554 -0.278 0.000 2.784 78 T HA 0.241 4.591 4.350 0.000 0.000 0.291 78 T C 1.152 175.757 174.700 -0.158 0.000 0.942 78 T CA 0.177 62.170 62.100 -0.177 0.000 1.161 78 T CB 0.666 69.454 68.868 -0.133 0.000 0.885 78 T HN 0.975 nan 8.240 nan 0.000 0.534 79 G N 2.548 111.274 108.800 -0.123 0.000 2.248 79 G HA2 0.024 3.984 3.960 0.000 0.000 0.263 79 G HA3 0.024 3.984 3.960 0.000 0.000 0.263 79 G C 0.297 175.137 174.900 -0.100 0.000 1.082 79 G CA -0.364 44.680 45.100 -0.094 0.000 0.863 79 G HN 1.356 nan 8.290 nan 0.000 0.495 80 A N -0.282 122.468 122.820 -0.117 0.000 2.615 80 A HA 0.362 4.682 4.320 0.000 0.000 0.240 80 A C 0.757 178.310 177.584 -0.052 0.000 1.003 80 A CA 0.941 52.914 52.037 -0.107 0.000 0.778 80 A CB 0.237 19.183 19.000 -0.090 0.000 0.907 80 A HN 0.655 nan 8.150 nan 0.000 0.507 81 Q N 1.590 121.371 119.800 -0.033 0.000 2.309 81 Q HA 0.319 4.659 4.340 0.000 0.000 0.264 81 Q C 1.623 177.649 176.000 0.044 0.000 1.008 81 Q CA 0.263 56.072 55.803 0.011 0.000 0.853 81 Q CB 1.229 29.983 28.738 0.025 0.000 1.314 81 Q HN 1.024 nan 8.270 nan 0.000 0.448 82 T N -0.401 114.182 114.554 0.047 0.000 2.635 82 T HA -0.346 4.004 4.350 0.000 0.000 0.265 82 T C 1.141 175.884 174.700 0.073 0.000 1.058 82 T CA 2.309 64.447 62.100 0.064 0.000 1.162 82 T CB -0.209 68.692 68.868 0.055 0.000 0.859 82 T HN 0.685 nan 8.240 nan 0.000 0.449 83 E N 1.446 121.688 120.200 0.071 0.000 2.114 83 E HA -0.154 4.196 4.350 0.000 0.000 0.199 83 E C 1.481 178.144 176.600 0.106 0.000 1.008 83 E CA 1.439 57.887 56.400 0.080 0.000 0.810 83 E CB -0.262 29.488 29.700 0.084 0.000 0.739 83 E HN 0.652 nan 8.360 nan 0.000 0.456 84 D N 1.110 121.593 120.400 0.139 0.000 2.400 84 D HA -0.002 4.638 4.640 0.000 0.000 0.243 84 D C -0.441 175.995 176.300 0.226 0.000 1.184 84 D CA 0.267 54.402 54.000 0.226 0.000 0.853 84 D CB -0.134 40.819 40.800 0.255 0.000 0.944 84 D HN 0.179 nan 8.370 nan 0.000 0.501 85 E N 0.882 121.156 120.200 0.123 0.000 2.029 85 E HA 0.368 4.718 4.350 0.000 0.000 0.276 85 E C -0.487 176.123 176.600 0.017 0.000 1.163 85 E CA -0.238 56.212 56.400 0.083 0.000 0.909 85 E CB 0.446 30.178 29.700 0.052 0.000 1.046 85 E HN 0.195 nan 8.360 nan 0.000 0.406 86 A N 3.481 126.299 122.820 -0.003 0.000 2.564 86 A HA 0.532 4.852 4.320 0.000 0.000 0.291 86 A C -1.535 175.902 177.584 -0.245 0.000 1.102 86 A CA -0.853 51.060 52.037 -0.206 0.000 0.660 86 A CB 0.781 19.511 19.000 -0.451 0.000 1.283 86 A HN 0.421 nan 8.150 nan 0.000 0.430 87 I N 0.790 121.162 120.570 -0.329 0.000 2.312 87 I HA 0.311 4.481 4.170 0.000 0.000 0.290 87 I C -1.155 174.642 176.117 -0.535 0.000 1.008 87 I CA 0.079 61.163 61.300 -0.360 0.000 1.226 87 I CB 0.705 38.533 38.000 -0.287 0.000 1.371 87 I HN 0.483 nan 8.210 nan 0.000 0.468 88 Y N 6.494 126.630 120.300 -0.273 0.000 2.724 88 Y HA 0.314 4.864 4.550 0.000 0.000 0.332 88 Y C -0.253 175.536 175.900 -0.185 0.000 1.276 88 Y CA -0.459 57.606 58.100 -0.058 0.000 1.597 88 Y CB -0.446 38.123 38.460 0.183 0.000 1.584 88 Y HN 0.367 nan 8.280 nan 0.000 0.478 89 F N 1.229 121.281 119.950 0.169 0.000 2.468 89 F HA 0.117 4.644 4.527 0.000 0.000 0.356 89 F C 1.086 176.836 175.800 -0.083 0.000 1.167 89 F CA -0.633 57.410 58.000 0.072 0.000 1.135 89 F CB -0.167 38.901 39.000 0.113 0.000 1.197 89 F HN 0.369 nan 8.300 nan 0.000 0.569 90 c N 3.999 122.374 118.600 -0.375 0.000 2.689 90 c HA 0.774 5.345 4.570 0.000 0.000 0.409 90 c C 0.258 174.257 174.090 -0.152 0.000 1.293 90 c CA -0.352 55.542 56.329 -0.725 0.000 2.136 90 c CB -0.699 41.121 42.510 -1.150 0.000 2.719 90 c HN 0.944 nan 8.230 nan 0.000 0.644 91 A N 4.922 127.656 122.820 -0.143 0.000 2.517 91 A HA 0.764 5.085 4.320 0.000 0.000 0.297 91 A C -1.564 176.123 177.584 0.171 0.000 1.050 91 A CA -0.466 51.534 52.037 -0.061 0.000 0.694 91 A CB 0.874 19.618 19.000 -0.427 0.000 1.277 91 A HN 0.802 nan 8.150 nan 0.000 0.400 92 L N 1.734 123.143 121.223 0.309 0.000 2.381 92 L HA 0.575 4.915 4.340 0.000 0.000 0.268 92 L C -0.606 176.471 176.870 0.345 0.000 0.997 92 L CA -0.378 54.701 54.840 0.398 0.000 0.818 92 L CB 1.824 43.998 42.059 0.193 0.000 1.310 92 L HN 0.818 nan 8.230 nan 0.000 0.416 93 W N 3.591 124.777 121.300 -0.191 0.000 2.349 93 W HA 0.290 4.951 4.660 0.000 0.000 0.309 93 W C -1.603 174.726 176.519 -0.318 0.000 1.083 93 W CA -0.604 56.320 57.345 -0.701 0.000 1.224 93 W CB 1.263 29.972 29.460 -1.251 0.000 1.256 93 W HN 0.488 nan 8.180 nan 0.000 0.461 94 Y N 6.809 126.577 120.300 -0.886 0.000 2.388 94 Y HA 0.228 4.778 4.550 0.000 0.000 0.328 94 Y C 1.015 176.387 175.900 -0.879 0.000 0.963 94 Y CA 0.512 58.188 58.100 -0.707 0.000 1.240 94 Y CB 1.081 39.194 38.460 -0.578 0.000 1.118 94 Y HN 0.748 nan 8.280 nan 0.000 0.484 95 S N 3.711 118.810 115.700 -1.002 0.000 4.158 95 S HA -0.378 4.092 4.470 0.000 0.000 0.535 95 S C 0.782 174.916 174.600 -0.777 0.000 1.843 95 S CA 2.469 60.220 58.200 -0.748 0.000 4.225 95 S CB -1.413 61.369 63.200 -0.697 0.000 0.460 95 S HN 0.908 nan 8.310 nan 0.000 0.454 96 N N 1.128 119.273 118.700 -0.926 0.000 2.240 96 N HA 0.176 4.916 4.740 0.000 0.000 0.240 96 N C -0.543 174.214 175.510 -1.256 0.000 1.277 96 N CA 0.500 53.013 53.050 -0.896 0.000 0.873 96 N CB 1.192 39.525 38.487 -0.257 0.000 1.222 96 N HN 0.833 nan 8.380 nan 0.000 0.507 97 H N -1.774 116.369 119.070 -1.545 0.000 3.018 97 H HA 0.297 4.853 4.556 0.000 0.000 0.334 97 H C -1.179 173.827 175.328 -0.537 0.000 0.983 97 H CA -0.835 54.720 56.048 -0.822 0.000 1.363 97 H CB -0.156 29.401 29.762 -0.342 0.000 1.668 97 H HN -0.060 nan 8.280 nan 0.000 0.513 98 W N 3.558 124.915 121.300 0.095 0.000 2.170 98 W HA 0.363 5.023 4.660 0.000 0.000 0.342 98 W C -0.182 176.342 176.519 0.007 0.000 1.294 98 W CA -0.391 56.988 57.345 0.057 0.000 1.246 98 W CB 0.921 30.373 29.460 -0.013 0.000 1.156 98 W HN 0.525 nan 8.180 nan 0.000 0.572 99 V N 5.219 125.244 119.914 0.185 0.000 2.488 99 V HA 0.387 4.507 4.120 0.000 0.000 0.293 99 V C -1.012 175.135 176.094 0.088 0.000 1.027 99 V CA -1.317 61.072 62.300 0.147 0.000 0.862 99 V CB 0.142 32.054 31.823 0.149 0.000 1.008 99 V HN 0.336 nan 8.190 nan 0.000 0.428 100 F N 4.572 124.604 119.950 0.138 0.000 2.443 100 F HA 0.587 5.114 4.527 0.000 0.000 0.353 100 F C 1.416 177.279 175.800 0.105 0.000 1.101 100 F CA 0.676 58.732 58.000 0.094 0.000 1.226 100 F CB 1.012 40.033 39.000 0.036 0.000 1.140 100 F HN 0.596 nan 8.300 nan 0.000 0.557 101 G N 1.367 110.343 108.800 0.294 0.000 2.442 101 G HA2 0.360 4.320 3.960 0.000 0.000 0.249 101 G HA3 0.360 4.320 3.960 0.000 0.000 0.249 101 G C 0.739 175.826 174.900 0.311 0.000 1.263 101 G CA -0.513 44.710 45.100 0.204 0.000 0.846 101 G HN 1.010 nan 8.290 nan 0.000 0.555 102 G N 0.326 109.266 108.800 0.233 0.000 3.397 102 G HA2 0.545 4.505 3.960 0.000 0.000 0.248 102 G HA3 0.545 4.505 3.960 0.000 0.000 0.248 102 G C 0.923 175.966 174.900 0.240 0.000 1.284 102 G CA 0.573 45.844 45.100 0.284 0.000 1.570 102 G HN 1.771 nan 8.290 nan 0.000 0.587 103 G N -0.039 108.793 108.800 0.054 0.000 3.285 103 G HA2 0.002 3.962 3.960 0.000 0.000 0.685 103 G HA3 0.002 3.962 3.960 0.000 0.000 0.685 103 G C -0.236 174.531 174.900 -0.223 0.000 0.938 103 G CA -0.344 44.462 45.100 -0.491 0.000 0.778 103 G HN 0.674 nan 8.290 nan 0.000 0.515 104 T N 4.101 118.506 114.554 -0.248 0.000 2.770 104 T HA 0.541 4.891 4.350 0.000 0.000 0.283 104 T C 0.410 175.084 174.700 -0.044 0.000 0.988 104 T CA -0.764 61.296 62.100 -0.066 0.000 0.957 104 T CB 1.450 70.342 68.868 0.039 0.000 0.930 104 T HN 0.626 nan 8.240 nan 0.000 0.443 105 K N 2.766 123.153 120.400 -0.023 0.000 2.205 105 K HA 0.387 4.707 4.320 0.000 0.000 0.279 105 K C -0.806 175.840 176.600 0.077 0.000 1.027 105 K CA -0.809 55.481 56.287 0.005 0.000 0.932 105 K CB 1.241 33.730 32.500 -0.018 0.000 1.032 105 K HN 0.323 nan 8.250 nan 0.000 0.466 106 L N 3.426 124.736 121.223 0.145 0.000 2.295 106 L HA 0.213 4.554 4.340 0.000 0.000 0.281 106 L C -0.683 176.234 176.870 0.078 0.000 1.018 106 L CA -0.160 54.771 54.840 0.150 0.000 0.841 106 L CB 1.468 43.719 42.059 0.321 0.000 1.218 106 L HN 0.631 nan 8.230 nan 0.000 0.424 107 T N 3.849 118.413 114.554 0.016 0.000 2.727 107 T HA 0.312 4.662 4.350 0.000 0.000 0.298 107 T C 0.345 175.055 174.700 0.017 0.000 0.942 107 T CA -0.281 61.797 62.100 -0.037 0.000 0.997 107 T CB 0.905 69.719 68.868 -0.090 0.000 0.917 107 T HN 0.387 nan 8.240 nan 0.000 0.487 108 V N 4.028 123.969 119.914 0.046 0.000 2.220 108 V HA 0.402 4.522 4.120 0.000 0.000 0.265 108 V C 0.944 177.121 176.094 0.139 0.000 1.078 108 V CA -0.925 61.419 62.300 0.074 0.000 0.872 108 V CB -0.821 31.036 31.823 0.056 0.000 1.121 108 V HN 0.761 nan 8.190 nan 0.000 0.460 109 L N 2.763 124.094 121.223 0.181 0.000 1.948 109 L HA 0.065 4.405 4.340 0.000 0.000 0.170 109 L C 2.100 179.033 176.870 0.105 0.000 0.854 109 L CA 2.317 57.314 54.840 0.261 0.000 1.025 109 L CB -0.613 41.530 42.059 0.141 0.000 0.966 109 L HN 0.882 nan 8.230 nan 0.000 0.545 110 G N -1.218 107.567 108.800 -0.026 0.000 2.665 110 G HA2 -0.348 3.612 3.960 0.000 0.000 0.326 110 G HA3 -0.348 3.612 3.960 0.000 0.000 0.326 110 G C 0.031 174.822 174.900 -0.182 0.000 1.231 110 G CA 0.393 45.459 45.100 -0.057 0.000 0.992 110 G HN 0.526 nan 8.290 nan 0.000 0.549 111 Q N 2.534 122.121 119.800 -0.355 0.000 2.300 111 Q HA 0.369 4.709 4.340 0.000 0.000 0.262 111 Q C -1.971 173.486 176.000 -0.905 0.000 1.109 111 Q CA -1.162 54.257 55.803 -0.640 0.000 0.905 111 Q CB 0.251 28.578 28.738 -0.684 0.000 1.280 111 Q HN 0.315 nan 8.270 nan 0.000 0.426 112 P HA -0.265 nan 4.420 nan 0.000 0.252 112 P C -0.495 176.688 177.300 -0.196 0.000 1.084 112 P CA 0.963 63.898 63.100 -0.274 0.000 0.762 112 P CB 0.138 31.732 31.700 -0.177 0.000 0.657 113 K N 2.924 123.283 120.400 -0.069 0.000 2.419 113 K HA 0.182 4.502 4.320 0.000 0.000 0.282 113 K C 0.487 177.137 176.600 0.082 0.000 1.056 113 K CA 0.073 56.392 56.287 0.054 0.000 1.035 113 K CB 0.264 32.785 32.500 0.036 0.000 0.921 113 K HN 0.306 nan 8.250 nan 0.000 0.472 114 S N 2.249 118.069 115.700 0.200 0.000 2.719 114 S HA 0.347 4.817 4.470 0.000 0.000 0.285 114 S C -0.775 173.928 174.600 0.173 0.000 1.137 114 S CA -0.729 57.580 58.200 0.181 0.000 1.012 114 S CB 1.426 64.738 63.200 0.188 0.000 1.134 114 S HN 0.646 nan 8.310 nan 0.000 0.544 115 S N 1.325 117.023 115.700 -0.003 0.000 2.532 115 S HA 0.693 5.163 4.470 0.000 0.000 0.301 115 S C -2.905 171.529 174.600 -0.277 0.000 1.083 115 S CA -1.835 56.270 58.200 -0.157 0.000 1.025 115 S CB 1.350 64.490 63.200 -0.100 0.000 1.056 115 S HN 0.529 nan 8.310 nan 0.000 0.494 116 P HA 0.249 nan 4.420 nan 0.000 0.287 116 P C -0.957 176.133 177.300 -0.350 0.000 1.281 116 P CA -0.493 62.269 63.100 -0.563 0.000 0.781 116 P CB 0.873 31.827 31.700 -1.244 0.000 0.903 117 S N 2.356 117.920 115.700 -0.226 0.000 3.829 117 S HA 0.131 4.601 4.470 0.000 0.000 0.250 117 S C 0.846 175.358 174.600 -0.147 0.000 1.263 117 S CA -0.398 57.714 58.200 -0.148 0.000 0.955 117 S CB -0.888 62.262 63.200 -0.083 0.000 1.611 117 S HN 0.226 nan 8.310 nan 0.000 0.483 118 V N 2.529 122.336 119.914 -0.179 0.000 3.185 118 V HA 0.504 4.624 4.120 0.000 0.000 0.305 118 V C 0.904 176.923 176.094 -0.124 0.000 1.090 118 V CA 0.173 62.374 62.300 -0.164 0.000 1.107 118 V CB 1.625 33.331 31.823 -0.196 0.000 1.061 118 V HN 0.741 nan 8.190 nan 0.000 0.480 119 T N 1.629 116.116 114.554 -0.112 0.000 2.676 119 T HA 0.561 4.911 4.350 0.000 0.000 0.308 119 T C -2.370 172.283 174.700 -0.079 0.000 1.740 119 T CA -0.505 61.516 62.100 -0.131 0.000 0.982 119 T CB 1.088 69.825 68.868 -0.218 0.000 1.724 119 T HN 0.727 nan 8.240 nan 0.000 0.497 120 L N 0.191 121.364 121.223 -0.084 0.000 2.482 120 L HA 0.868 5.208 4.340 0.000 0.000 0.263 120 L C -1.069 175.849 176.870 0.079 0.000 0.957 120 L CA -0.971 53.922 54.840 0.089 0.000 0.836 120 L CB 0.196 42.330 42.059 0.125 0.000 1.324 120 L HN 0.489 nan 8.230 nan 0.000 0.406 121 F N 1.100 121.102 119.950 0.086 0.000 2.375 121 F HA 0.853 5.380 4.527 0.000 0.000 0.317 121 F C -1.734 174.103 175.800 0.062 0.000 1.124 121 F CA -1.759 56.283 58.000 0.070 0.000 1.050 121 F CB 0.049 39.079 39.000 0.050 0.000 1.314 121 F HN 0.444 nan 8.300 nan 0.000 0.511 122 P HA 0.194 nan 4.420 nan 0.000 0.274 122 P C -2.725 174.508 177.300 -0.113 0.000 1.231 122 P CA -1.412 61.740 63.100 0.088 0.000 0.790 122 P CB 0.036 31.873 31.700 0.229 0.000 0.951 123 P HA -0.051 nan 4.420 nan 0.000 0.257 123 P C 0.559 177.765 177.300 -0.156 0.000 1.162 123 P CA 0.673 63.500 63.100 -0.455 0.000 0.762 123 P CB -0.045 31.055 31.700 -1.001 0.000 0.753 124 S N 1.926 117.575 115.700 -0.084 0.000 2.600 124 S HA 0.098 4.568 4.470 0.000 0.000 0.265 124 S C 1.398 176.008 174.600 0.017 0.000 1.325 124 S CA 0.002 58.197 58.200 -0.007 0.000 1.002 124 S CB 0.448 63.638 63.200 -0.016 0.000 0.921 124 S HN 0.354 nan 8.310 nan 0.000 0.554 125 S N 1.861 117.585 115.700 0.041 0.000 2.380 125 S HA -0.186 4.284 4.470 0.000 0.000 0.229 125 S C 1.785 176.402 174.600 0.028 0.000 1.043 125 S CA 1.684 59.911 58.200 0.046 0.000 1.038 125 S CB -0.707 62.517 63.200 0.041 0.000 0.872 125 S HN 0.877 nan 8.310 nan 0.000 0.456 126 E N 2.318 122.524 120.200 0.010 0.000 2.011 126 E HA -0.138 4.212 4.350 0.000 0.000 0.191 126 E C 1.916 178.511 176.600 -0.009 0.000 0.979 126 E CA 1.256 57.656 56.400 -0.000 0.000 0.822 126 E CB -1.207 28.488 29.700 -0.009 0.000 0.782 126 E HN 0.747 nan 8.360 nan 0.000 0.459 127 E N 1.907 122.090 120.200 -0.028 0.000 2.354 127 E HA -0.239 4.111 4.350 0.000 0.000 0.214 127 E C 2.153 178.740 176.600 -0.023 0.000 1.072 127 E CA 1.541 57.918 56.400 -0.039 0.000 0.855 127 E CB -0.964 28.692 29.700 -0.073 0.000 0.742 127 E HN 0.189 nan 8.360 nan 0.000 0.475 128 L N 0.524 121.748 121.223 0.002 0.000 2.261 128 L HA -0.187 4.153 4.340 0.000 0.000 0.216 128 L C 2.251 179.133 176.870 0.020 0.000 1.114 128 L CA 1.136 55.993 54.840 0.029 0.000 0.777 128 L CB -0.437 41.660 42.059 0.063 0.000 0.910 128 L HN 0.177 nan 8.230 nan 0.000 0.440 129 E N -0.261 119.944 120.200 0.009 0.000 2.085 129 E HA -0.205 4.145 4.350 0.000 0.000 0.194 129 E C 1.962 178.562 176.600 -0.000 0.000 0.994 129 E CA 1.957 58.359 56.400 0.005 0.000 0.801 129 E CB -0.502 29.198 29.700 -0.000 0.000 0.743 129 E HN 0.529 nan 8.360 nan 0.000 0.453 130 T N -1.645 112.904 114.554 -0.008 0.000 3.235 130 T HA 0.118 4.468 4.350 0.000 0.000 0.251 130 T C 0.545 175.240 174.700 -0.010 0.000 1.060 130 T CA -0.115 61.977 62.100 -0.013 0.000 0.949 130 T CB -0.270 68.583 68.868 -0.024 0.000 1.020 130 T HN 0.071 nan 8.240 nan 0.000 0.564 131 N N 1.144 119.845 118.700 0.001 0.000 2.708 131 N HA -0.147 4.594 4.740 0.000 0.000 0.251 131 N C -0.460 175.052 175.510 0.003 0.000 1.123 131 N CA 0.925 53.983 53.050 0.013 0.000 0.739 131 N CB -0.496 38.001 38.487 0.017 0.000 1.113 131 N HN 0.649 nan 8.380 nan 0.000 0.561 132 K N 0.214 120.601 120.400 -0.022 0.000 2.168 132 K HA 0.671 4.991 4.320 0.000 0.000 0.239 132 K C 0.051 176.600 176.600 -0.085 0.000 0.999 132 K CA -0.300 55.956 56.287 -0.052 0.000 0.900 132 K CB 1.617 34.076 32.500 -0.069 0.000 1.111 132 K HN 0.104 nan 8.250 nan 0.000 0.452 133 A N 1.544 124.278 122.820 -0.143 0.000 3.300 133 A HA 0.212 4.532 4.320 0.000 0.000 0.300 133 A C -0.589 176.825 177.584 -0.284 0.000 1.099 133 A CA -0.652 51.217 52.037 -0.280 0.000 0.846 133 A CB 0.233 19.016 19.000 -0.361 0.000 1.255 133 A HN 0.532 nan 8.150 nan 0.000 0.519 134 T N 1.798 116.215 114.554 -0.229 0.000 2.928 134 T HA 0.418 4.768 4.350 0.000 0.000 0.305 134 T C -0.146 174.457 174.700 -0.163 0.000 1.035 134 T CA 0.863 62.845 62.100 -0.197 0.000 1.145 134 T CB 0.126 68.875 68.868 -0.198 0.000 0.963 134 T HN 0.353 nan 8.240 nan 0.000 0.545 135 L N 3.381 124.570 121.223 -0.057 0.000 2.386 135 L HA 0.551 4.891 4.340 0.000 0.000 0.271 135 L C -0.520 176.531 176.870 0.301 0.000 0.993 135 L CA -0.767 54.106 54.840 0.055 0.000 0.819 135 L CB 2.186 44.239 42.059 -0.010 0.000 1.294 135 L HN 0.356 nan 8.230 nan 0.000 0.414 136 V N 1.224 121.303 119.914 0.275 0.000 2.304 136 V HA 0.236 4.356 4.120 0.000 0.000 0.278 136 V C -0.333 175.965 176.094 0.340 0.000 1.018 136 V CA -0.619 61.836 62.300 0.257 0.000 0.814 136 V CB 1.332 33.204 31.823 0.082 0.000 1.021 136 V HN 0.899 nan 8.190 nan 0.000 0.440 137 c N 5.623 124.414 118.600 0.318 0.000 2.256 137 c HA 0.514 5.084 4.570 0.000 0.000 0.333 137 c C 1.016 175.142 174.090 0.061 0.000 1.183 137 c CA -0.152 56.271 56.329 0.156 0.000 1.692 137 c CB -0.762 41.677 42.510 -0.117 0.000 2.274 137 c HN 0.893 nan 8.230 nan 0.000 0.509 138 T N 7.714 122.328 114.554 0.100 0.000 2.737 138 T HA 0.323 4.673 4.350 0.000 0.000 0.296 138 T C 0.100 174.771 174.700 -0.049 0.000 0.922 138 T CA 0.209 62.344 62.100 0.059 0.000 1.079 138 T CB 0.095 69.068 68.868 0.175 0.000 0.892 138 T HN 0.629 nan 8.240 nan 0.000 0.514 139 I N 3.311 123.830 120.570 -0.083 0.000 2.620 139 I HA 0.227 4.397 4.170 0.000 0.000 0.280 139 I C 0.625 176.573 176.117 -0.281 0.000 1.143 139 I CA -0.354 60.808 61.300 -0.229 0.000 1.163 139 I CB 0.607 38.478 38.000 -0.214 0.000 1.461 139 I HN 0.521 nan 8.210 nan 0.000 0.530 140 T N 2.317 116.743 114.554 -0.214 0.000 2.918 140 T HA 0.358 4.708 4.350 0.000 0.000 0.286 140 T C -0.677 173.993 174.700 -0.050 0.000 1.026 140 T CA -0.107 61.970 62.100 -0.038 0.000 1.031 140 T CB 1.059 69.962 68.868 0.058 0.000 1.046 140 T HN 0.658 nan 8.240 nan 0.000 0.479 141 D N 1.690 122.248 120.400 0.263 0.000 4.288 141 D HA -0.082 4.558 4.640 0.000 0.000 0.248 141 D C -1.287 175.228 176.300 0.359 0.000 1.054 141 D CA 0.831 54.994 54.000 0.272 0.000 1.179 141 D CB -1.158 39.700 40.800 0.096 0.000 0.859 141 D HN 0.442 nan 8.370 nan 0.000 0.402 142 F N 1.388 121.351 119.950 0.022 0.000 2.650 142 F HA 0.691 5.218 4.527 0.000 0.000 0.310 142 F C -1.712 174.114 175.800 0.042 0.000 1.112 142 F CA -1.600 56.413 58.000 0.022 0.000 0.986 142 F CB 0.539 39.506 39.000 -0.054 0.000 1.285 142 F HN 0.019 nan 8.300 nan 0.000 0.440 143 Y N 2.118 122.519 120.300 0.169 0.000 2.441 143 Y HA 0.646 5.196 4.550 0.000 0.000 0.334 143 Y C -2.876 173.093 175.900 0.115 0.000 1.061 143 Y CA -2.684 55.401 58.100 -0.025 0.000 1.032 143 Y CB 2.826 41.230 38.460 -0.093 0.000 1.266 143 Y HN 0.426 nan 8.280 nan 0.000 0.441 144 P HA -0.080 nan 4.420 nan 0.000 0.262 144 P C 0.133 177.387 177.300 -0.078 0.000 1.151 144 P CA 1.138 64.168 63.100 -0.116 0.000 0.757 144 P CB 0.526 32.144 31.700 -0.137 0.000 0.754 145 G N 2.685 111.223 108.800 -0.437 0.000 3.401 145 G HA2 0.301 4.261 3.960 0.000 0.000 0.251 145 G HA3 0.301 4.261 3.960 0.000 0.000 0.251 145 G C -0.325 174.517 174.900 -0.097 0.000 0.960 145 G CA -0.116 44.735 45.100 -0.415 0.000 1.900 145 G HN 0.391 nan 8.290 nan 0.000 0.645 146 V N 0.889 120.818 119.914 0.025 0.000 2.465 146 V HA 0.294 4.414 4.120 0.000 0.000 0.263 146 V C -0.110 176.090 176.094 0.177 0.000 0.981 146 V CA -0.701 61.639 62.300 0.067 0.000 0.838 146 V CB 0.837 32.662 31.823 0.004 0.000 1.068 146 V HN 0.191 nan 8.190 nan 0.000 0.458 147 V N 3.291 123.350 119.914 0.240 0.000 3.234 147 V HA 0.888 5.008 4.120 0.000 0.000 0.317 147 V C 0.307 176.501 176.094 0.166 0.000 1.147 147 V CA 0.136 62.607 62.300 0.285 0.000 1.037 147 V CB 2.811 34.916 31.823 0.470 0.000 1.148 147 V HN 0.881 nan 8.190 nan 0.000 0.455 148 T N -0.298 114.332 114.554 0.126 0.000 2.916 148 T HA 0.677 5.027 4.350 0.000 0.000 0.292 148 T C -0.895 173.837 174.700 0.055 0.000 1.055 148 T CA -0.548 61.600 62.100 0.082 0.000 1.009 148 T CB 1.596 70.497 68.868 0.054 0.000 1.118 148 T HN 0.707 nan 8.240 nan 0.000 0.497 149 V N 1.788 121.730 119.914 0.048 0.000 2.326 149 V HA 0.311 4.431 4.120 0.000 0.000 0.254 149 V C -0.669 175.419 176.094 -0.010 0.000 1.022 149 V CA -0.963 61.341 62.300 0.005 0.000 1.074 149 V CB -0.644 31.220 31.823 0.068 0.000 1.305 149 V HN 0.874 nan 8.190 nan 0.000 0.506 150 D N 1.250 121.618 120.400 -0.053 0.000 2.360 150 D HA 0.450 5.090 4.640 0.000 0.000 0.242 150 D C -0.632 175.616 176.300 -0.087 0.000 1.184 150 D CA 0.477 54.474 54.000 -0.005 0.000 0.930 150 D CB 0.726 41.523 40.800 -0.004 0.000 1.161 150 D HN 0.431 nan 8.370 nan 0.000 0.447 151 W N -0.468 120.833 121.300 0.001 0.000 3.439 151 W HA 0.340 5.000 4.660 0.000 0.000 0.323 151 W C -0.416 176.086 176.519 -0.028 0.000 1.174 151 W CA -0.770 56.567 57.345 -0.013 0.000 1.224 151 W CB 1.475 30.924 29.460 -0.018 0.000 1.348 151 W HN 0.073 nan 8.180 nan 0.000 0.498 152 K N 2.531 123.047 120.400 0.194 0.000 3.022 152 K HA 0.300 4.620 4.320 0.000 0.000 0.178 152 K C -0.621 176.001 176.600 0.037 0.000 1.089 152 K CA -0.559 55.784 56.287 0.093 0.000 0.916 152 K CB 1.606 34.143 32.500 0.062 0.000 1.159 152 K HN 0.250 nan 8.250 nan 0.000 0.592 153 V N 2.862 122.759 119.914 -0.029 0.000 2.409 153 V HA -0.041 4.079 4.120 0.000 0.000 0.270 153 V C -0.610 175.451 176.094 -0.055 0.000 1.019 153 V CA 0.755 62.946 62.300 -0.182 0.000 1.066 153 V CB -0.532 31.032 31.823 -0.431 0.000 1.021 153 V HN 0.779 nan 8.190 nan 0.000 0.476 154 D N 5.078 125.475 120.400 -0.005 0.000 2.746 154 D HA -0.142 4.499 4.640 0.000 0.000 0.241 154 D C 1.111 177.437 176.300 0.044 0.000 1.140 154 D CA 1.537 55.572 54.000 0.059 0.000 0.707 154 D CB -1.304 39.572 40.800 0.127 0.000 1.034 154 D HN 1.310 nan 8.370 nan 0.000 0.423 155 G N -1.047 107.774 108.800 0.035 0.000 2.257 155 G HA2 -0.362 3.598 3.960 0.000 0.000 0.267 155 G HA3 -0.362 3.598 3.960 0.000 0.000 0.267 155 G C 0.591 175.510 174.900 0.032 0.000 0.984 155 G CA 0.647 45.767 45.100 0.033 0.000 0.626 155 G HN 0.640 nan 8.290 nan 0.000 0.540 156 T N 3.332 117.904 114.554 0.030 0.000 2.728 156 T HA 0.507 4.858 4.350 0.000 0.000 0.296 156 T C -2.202 172.517 174.700 0.032 0.000 0.940 156 T CA -0.856 61.261 62.100 0.028 0.000 1.013 156 T CB 1.685 70.569 68.868 0.027 0.000 0.912 156 T HN 0.046 nan 8.240 nan 0.000 0.484 157 P HA -0.103 nan 4.420 nan 0.000 0.247 157 P C -0.309 177.017 177.300 0.044 0.000 1.103 157 P CA 0.281 63.418 63.100 0.061 0.000 0.797 157 P CB -0.105 31.627 31.700 0.052 0.000 0.710 158 V N 4.198 124.143 119.914 0.050 0.000 2.390 158 V HA -0.012 4.108 4.120 0.000 0.000 0.260 158 V C 1.770 177.859 176.094 -0.008 0.000 1.043 158 V CA 1.093 63.375 62.300 -0.029 0.000 1.047 158 V CB -0.296 31.426 31.823 -0.169 0.000 1.066 158 V HN 0.619 nan 8.190 nan 0.000 0.481 159 T N 0.975 115.524 114.554 -0.008 0.000 3.021 159 T HA 0.103 4.453 4.350 0.000 0.000 0.245 159 T C 0.651 175.342 174.700 -0.014 0.000 1.028 159 T CA -0.075 62.027 62.100 0.004 0.000 1.139 159 T CB -0.061 68.814 68.868 0.012 0.000 0.884 159 T HN 0.589 nan 8.240 nan 0.000 0.457 160 E N 1.766 121.949 120.200 -0.029 0.000 1.985 160 E HA 0.426 4.776 4.350 0.000 0.000 0.268 160 E C 0.711 177.274 176.600 -0.062 0.000 1.219 160 E CA 0.272 56.650 56.400 -0.036 0.000 0.942 160 E CB -0.124 29.559 29.700 -0.030 0.000 1.045 160 E HN 0.720 nan 8.360 nan 0.000 0.413 161 G N 3.583 112.354 108.800 -0.049 0.000 2.159 161 G HA2 -0.203 3.757 3.960 0.000 0.000 0.170 161 G HA3 -0.203 3.757 3.960 0.000 0.000 0.170 161 G C 0.304 175.173 174.900 -0.052 0.000 1.007 161 G CA -0.753 44.312 45.100 -0.059 0.000 0.672 161 G HN 0.373 nan 8.290 nan 0.000 0.507 162 M N 2.244 121.827 119.600 -0.029 0.000 2.802 162 M HA 0.153 4.633 4.480 0.000 0.000 0.335 162 M C 0.137 176.468 176.300 0.052 0.000 1.744 162 M CA 0.650 55.958 55.300 0.013 0.000 1.363 162 M CB -0.630 31.996 32.600 0.043 0.000 1.965 162 M HN 0.207 nan 8.290 nan 0.000 0.460 163 E N 1.977 122.228 120.200 0.086 0.000 2.109 163 E HA 0.392 4.742 4.350 0.000 0.000 0.278 163 E C 0.050 176.758 176.600 0.181 0.000 0.954 163 E CA -0.151 56.328 56.400 0.131 0.000 0.779 163 E CB 1.782 31.580 29.700 0.163 0.000 1.093 163 E HN 0.459 nan 8.360 nan 0.000 0.401 164 T N 1.073 115.705 114.554 0.130 0.000 2.831 164 T HA 0.540 4.890 4.350 0.000 0.000 0.287 164 T C -0.503 174.234 174.700 0.062 0.000 1.070 164 T CA -0.424 61.734 62.100 0.097 0.000 1.010 164 T CB 1.525 70.455 68.868 0.105 0.000 1.264 164 T HN 0.501 nan 8.240 nan 0.000 0.532 165 T N 0.236 114.809 114.554 0.032 0.000 2.948 165 T HA 0.603 4.953 4.350 0.000 0.000 0.285 165 T C -0.676 174.041 174.700 0.028 0.000 1.019 165 T CA -0.829 61.287 62.100 0.026 0.000 1.013 165 T CB 1.594 70.466 68.868 0.007 0.000 1.117 165 T HN 0.482 nan 8.240 nan 0.000 0.533 166 Q N 1.117 120.919 119.800 0.003 0.000 2.325 166 Q HA 0.304 4.644 4.340 0.000 0.000 0.262 166 Q C -2.454 173.502 176.000 -0.073 0.000 0.968 166 Q CA -1.965 53.825 55.803 -0.021 0.000 0.877 166 Q CB 1.007 29.732 28.738 -0.022 0.000 1.253 166 Q HN 0.490 nan 8.270 nan 0.000 0.448 167 P HA -0.136 nan 4.420 nan 0.000 0.228 167 P C -1.046 176.046 177.300 -0.346 0.000 1.031 167 P CA 0.828 63.811 63.100 -0.195 0.000 0.917 167 P CB -0.086 31.502 31.700 -0.187 0.000 0.847 168 S N 3.991 119.580 115.700 -0.185 0.000 2.465 168 S HA 0.106 4.576 4.470 0.000 0.000 0.280 168 S C 0.601 175.098 174.600 -0.171 0.000 1.232 168 S CA -0.881 57.210 58.200 -0.181 0.000 1.066 168 S CB 0.559 63.737 63.200 -0.037 0.000 0.929 168 S HN 0.205 nan 8.310 nan 0.000 0.494 169 K N 3.606 123.829 120.400 -0.295 0.000 1.915 169 K HA -0.093 4.227 4.320 0.000 0.000 0.205 169 K C 0.658 177.320 176.600 0.102 0.000 1.122 169 K CA 0.406 56.667 56.287 -0.044 0.000 1.308 169 K CB -0.526 31.908 32.500 -0.110 0.000 1.052 169 K HN 0.776 nan 8.250 nan 0.000 0.238 170 Q N 1.322 121.226 119.800 0.174 0.000 2.314 170 Q HA 0.023 4.363 4.340 0.000 0.000 0.257 170 Q C 0.812 176.876 176.000 0.106 0.000 0.975 170 Q CA 0.468 56.344 55.803 0.121 0.000 0.933 170 Q CB 0.757 29.574 28.738 0.131 0.000 1.195 170 Q HN 0.543 nan 8.270 nan 0.000 0.426 171 S N 3.833 119.578 115.700 0.075 0.000 2.951 171 S HA -0.452 4.019 4.470 0.000 0.000 0.410 171 S C 0.920 175.558 174.600 0.062 0.000 1.454 171 S CA 2.650 60.886 58.200 0.061 0.000 1.613 171 S CB -1.992 61.239 63.200 0.051 0.000 1.466 171 S HN 1.027 nan 8.310 nan 0.000 0.480 172 N N 2.210 120.952 118.700 0.070 0.000 2.449 172 N HA 0.143 4.883 4.740 0.000 0.000 0.191 172 N C 0.636 176.200 175.510 0.091 0.000 1.161 172 N CA 0.774 53.863 53.050 0.066 0.000 0.863 172 N CB -0.440 38.081 38.487 0.057 0.000 0.980 172 N HN 0.929 nan 8.380 nan 0.000 0.458 173 N N -1.303 117.470 118.700 0.122 0.000 2.800 173 N HA -0.275 4.465 4.740 0.000 0.000 0.250 173 N C -0.870 174.763 175.510 0.205 0.000 1.078 173 N CA 0.777 53.931 53.050 0.172 0.000 0.804 173 N CB -0.719 37.863 38.487 0.159 0.000 1.135 173 N HN 0.454 nan 8.380 nan 0.000 0.565 174 K N 0.270 120.776 120.400 0.177 0.000 2.130 174 K HA 0.390 4.710 4.320 0.000 0.000 0.268 174 K C -0.551 176.143 176.600 0.157 0.000 0.983 174 K CA -0.594 55.780 56.287 0.146 0.000 0.893 174 K CB 0.454 33.046 32.500 0.154 0.000 1.066 174 K HN 0.084 nan 8.250 nan 0.000 0.450 175 Y N 2.018 122.321 120.300 0.004 0.000 2.418 175 Y HA 0.458 5.008 4.550 0.000 0.000 0.327 175 Y C 0.535 176.470 175.900 0.058 0.000 1.309 175 Y CA -1.118 56.916 58.100 -0.110 0.000 1.423 175 Y CB 0.553 38.782 38.460 -0.386 0.000 1.423 175 Y HN 0.408 nan 8.280 nan 0.000 0.532 176 M N 0.447 120.203 119.600 0.260 0.000 2.796 176 M HA 0.861 5.341 4.480 0.000 0.000 0.303 176 M C -0.986 175.567 176.300 0.422 0.000 1.240 176 M CA -1.165 54.391 55.300 0.427 0.000 0.831 176 M CB 2.594 35.327 32.600 0.220 0.000 1.750 176 M HN 0.614 nan 8.290 nan 0.000 0.484 177 A N 0.836 123.911 122.820 0.424 0.000 2.594 177 A HA 0.825 5.145 4.320 0.000 0.000 0.295 177 A C -1.183 176.453 177.584 0.087 0.000 1.071 177 A CA -0.624 51.565 52.037 0.254 0.000 0.685 177 A CB 1.719 20.970 19.000 0.417 0.000 1.285 177 A HN 0.850 nan 8.150 nan 0.000 0.405 178 S N 0.006 115.700 115.700 -0.009 0.000 2.541 178 S HA 0.845 5.316 4.470 0.000 0.000 0.280 178 S C -0.733 173.733 174.600 -0.224 0.000 1.112 178 S CA -0.462 57.645 58.200 -0.154 0.000 0.925 178 S CB 1.798 64.817 63.200 -0.301 0.000 1.067 178 S HN 1.565 nan 8.310 nan 0.000 0.479 179 S N 1.709 117.285 115.700 -0.207 0.000 2.776 179 S HA 0.568 5.038 4.470 0.000 0.000 0.284 179 S C -1.880 172.778 174.600 0.096 0.000 1.160 179 S CA -0.587 57.593 58.200 -0.033 0.000 1.051 179 S CB 0.218 63.535 63.200 0.195 0.000 1.037 179 S HN 0.614 nan 8.310 nan 0.000 0.485 180 Y N 3.577 123.971 120.300 0.156 0.000 2.341 180 Y HA 0.512 5.062 4.550 0.000 0.000 0.340 180 Y C 0.176 176.019 175.900 -0.095 0.000 0.997 180 Y CA -1.118 57.016 58.100 0.056 0.000 1.149 180 Y CB 0.677 39.135 38.460 -0.003 0.000 1.171 180 Y HN 0.490 nan 8.280 nan 0.000 0.494 181 L N 3.739 124.901 121.223 -0.101 0.000 2.367 181 L HA 0.361 4.701 4.340 0.000 0.000 0.275 181 L C -0.024 176.727 176.870 -0.199 0.000 1.129 181 L CA 0.281 54.878 54.840 -0.405 0.000 0.839 181 L CB 0.620 42.175 42.059 -0.841 0.000 1.133 181 L HN 0.644 nan 8.230 nan 0.000 0.453 182 T N 7.156 121.602 114.554 -0.180 0.000 2.801 182 T HA 0.592 4.942 4.350 0.000 0.000 0.306 182 T C -0.074 174.552 174.700 -0.125 0.000 1.020 182 T CA -0.257 61.761 62.100 -0.136 0.000 0.948 182 T CB 0.074 68.881 68.868 -0.102 0.000 0.962 182 T HN 0.462 nan 8.240 nan 0.000 0.465 183 L N 1.544 122.691 121.223 -0.127 0.000 2.283 183 L HA 0.833 5.173 4.340 0.000 0.000 0.259 183 L C 0.163 176.994 176.870 -0.066 0.000 1.027 183 L CA -1.113 53.675 54.840 -0.087 0.000 0.828 183 L CB 2.121 44.135 42.059 -0.076 0.000 1.380 183 L HN 0.527 nan 8.230 nan 0.000 0.425 184 S N -0.778 114.916 115.700 -0.011 0.000 2.600 184 S HA 0.654 5.124 4.470 0.000 0.000 0.300 184 S C 0.680 175.332 174.600 0.087 0.000 1.087 184 S CA 0.120 58.332 58.200 0.021 0.000 0.965 184 S CB 1.869 65.085 63.200 0.026 0.000 1.089 184 S HN 0.724 nan 8.310 nan 0.000 0.496 185 A N 2.916 125.797 122.820 0.101 0.000 1.917 185 A HA -0.100 4.220 4.320 0.000 0.000 0.219 185 A C 2.072 179.762 177.584 0.177 0.000 1.182 185 A CA 1.825 53.959 52.037 0.163 0.000 0.633 185 A CB -0.819 18.251 19.000 0.116 0.000 0.819 185 A HN 0.821 nan 8.150 nan 0.000 0.448 186 R N -0.366 120.217 120.500 0.139 0.000 2.120 186 R HA 0.041 4.381 4.340 0.000 0.000 0.234 186 R C 2.242 178.706 176.300 0.272 0.000 1.123 186 R CA 1.324 57.519 56.100 0.158 0.000 0.975 186 R CB -0.737 29.631 30.300 0.113 0.000 0.866 186 R HN 0.523 nan 8.270 nan 0.000 0.446 187 A N -0.828 122.125 122.820 0.222 0.000 2.014 187 A HA -0.139 4.182 4.320 0.000 0.000 0.218 187 A C 1.916 179.608 177.584 0.180 0.000 1.163 187 A CA 0.835 52.976 52.037 0.175 0.000 0.652 187 A CB -0.687 18.351 19.000 0.064 0.000 0.808 187 A HN 0.595 nan 8.150 nan 0.000 0.449 188 W N 0.464 121.795 121.300 0.051 0.000 2.519 188 W HA -0.093 4.567 4.660 0.000 0.000 0.313 188 W C 1.947 178.592 176.519 0.210 0.000 1.156 188 W CA 0.964 58.328 57.345 0.031 0.000 1.394 188 W CB -0.054 29.379 29.460 -0.046 0.000 1.154 188 W HN 0.439 nan 8.180 nan 0.000 0.498 189 E N 0.239 120.562 120.200 0.205 0.000 2.055 189 E HA -0.298 4.052 4.350 0.000 0.000 0.209 189 E C 1.648 178.254 176.600 0.010 0.000 1.036 189 E CA 1.241 57.640 56.400 -0.002 0.000 0.849 189 E CB -0.534 29.184 29.700 0.030 0.000 0.767 189 E HN -0.063 nan 8.360 nan 0.000 0.461 190 R N 1.521 122.023 120.500 0.004 0.000 4.792 190 R HA 0.063 4.403 4.340 0.000 0.000 0.205 190 R C -1.269 174.715 176.300 -0.526 0.000 1.875 190 R CA 0.385 56.349 56.100 -0.227 0.000 1.588 190 R CB -0.790 29.366 30.300 -0.241 0.000 1.401 190 R HN 0.272 nan 8.270 nan 0.000 0.834 191 H N -2.090 117.005 119.070 0.041 0.000 3.042 191 H HA 0.439 4.996 4.556 0.000 0.000 0.346 191 H C -0.283 175.141 175.328 0.160 0.000 1.294 191 H CA -0.131 56.018 56.048 0.168 0.000 1.141 191 H CB 1.879 31.902 29.762 0.435 0.000 1.872 191 H HN 0.086 nan 8.280 nan 0.000 0.541 192 A N 0.215 123.272 122.820 0.395 0.000 2.004 192 A HA 0.131 4.451 4.320 0.000 0.000 0.175 192 A C -0.061 177.767 177.584 0.405 0.000 1.902 192 A CA 0.345 52.560 52.037 0.298 0.000 1.457 192 A CB -0.248 18.810 19.000 0.097 0.000 1.593 192 A HN 0.536 nan 8.150 nan 0.000 0.363 193 S N 0.934 116.807 115.700 0.289 0.000 3.919 193 S HA 0.322 4.792 4.470 0.000 0.000 0.245 193 S C -0.275 174.421 174.600 0.160 0.000 1.344 193 S CA -0.201 58.125 58.200 0.209 0.000 0.896 193 S CB -0.937 62.330 63.200 0.111 0.000 1.557 193 S HN 0.282 nan 8.310 nan 0.000 0.468 194 Y N 2.819 123.254 120.300 0.226 0.000 2.871 194 Y HA 0.137 4.687 4.550 0.000 0.000 0.378 194 Y C 1.385 177.503 175.900 0.363 0.000 1.069 194 Y CA -0.635 57.657 58.100 0.319 0.000 1.662 194 Y CB -0.953 37.748 38.460 0.402 0.000 1.561 194 Y HN 0.710 nan 8.280 nan 0.000 0.483 195 S N -0.430 115.408 115.700 0.229 0.000 2.548 195 S HA 0.282 4.752 4.470 0.000 0.000 0.277 195 S C -0.183 174.400 174.600 -0.030 0.000 1.315 195 S CA -0.921 57.352 58.200 0.122 0.000 1.050 195 S CB 0.951 64.181 63.200 0.050 0.000 0.918 195 S HN 0.428 nan 8.310 nan 0.000 0.497 196 c N 4.422 122.791 118.600 -0.385 0.000 2.369 196 c HA 0.584 5.154 4.570 0.000 0.000 0.322 196 c C -0.480 173.332 174.090 -0.463 0.000 1.258 196 c CA -0.437 55.372 56.329 -0.867 0.000 1.487 196 c CB 0.506 42.043 42.510 -1.622 0.000 2.165 196 c HN 1.044 nan 8.230 nan 0.000 0.483 197 Q N 4.634 124.204 119.800 -0.384 0.000 2.400 197 Q HA 0.542 4.882 4.340 0.000 0.000 0.255 197 Q C -1.066 174.835 176.000 -0.165 0.000 1.008 197 Q CA -0.367 55.311 55.803 -0.207 0.000 0.841 197 Q CB 1.318 29.986 28.738 -0.116 0.000 1.220 197 Q HN 0.784 nan 8.270 nan 0.000 0.474 198 V N 4.062 123.889 119.914 -0.146 0.000 2.427 198 V HA 0.208 4.328 4.120 0.000 0.000 0.268 198 V C 0.340 176.413 176.094 -0.035 0.000 1.046 198 V CA -0.028 62.203 62.300 -0.116 0.000 0.970 198 V CB 1.188 32.908 31.823 -0.173 0.000 1.001 198 V HN 0.737 nan 8.190 nan 0.000 0.476 199 T N 4.382 118.956 114.554 0.033 0.000 2.855 199 T HA 0.421 4.771 4.350 0.000 0.000 0.281 199 T C -0.740 174.106 174.700 0.245 0.000 1.007 199 T CA -0.351 61.810 62.100 0.102 0.000 1.009 199 T CB 0.455 69.370 68.868 0.078 0.000 0.983 199 T HN 0.790 nan 8.240 nan 0.000 0.455 200 H N 3.177 122.306 119.070 0.099 0.000 2.887 200 H HA 0.223 4.780 4.556 0.000 0.000 0.300 200 H C -0.346 175.091 175.328 0.181 0.000 1.038 200 H CA -0.574 55.556 56.048 0.136 0.000 1.352 200 H CB 0.634 30.468 29.762 0.121 0.000 1.473 200 H HN 0.775 nan 8.280 nan 0.000 0.503 201 E N 2.235 122.462 120.200 0.045 0.000 2.360 201 E HA -0.213 4.137 4.350 0.000 0.000 0.238 201 E C 0.865 177.480 176.600 0.025 0.000 1.186 201 E CA 1.080 57.502 56.400 0.038 0.000 0.719 201 E CB -1.466 28.255 29.700 0.036 0.000 1.236 201 E HN 1.087 nan 8.360 nan 0.000 0.386 202 G N 0.292 109.066 108.800 -0.044 0.000 2.204 202 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 202 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 202 G C -0.455 174.148 174.900 -0.495 0.000 1.062 202 G CA 0.024 44.998 45.100 -0.210 0.000 0.798 202 G HN 0.437 nan 8.290 nan 0.000 0.496 203 H N 0.135 119.236 119.070 0.051 0.000 2.917 203 H HA 0.349 4.905 4.556 0.000 0.000 0.279 203 H C 0.348 175.698 175.328 0.037 0.000 1.211 203 H CA 0.110 56.186 56.048 0.046 0.000 1.534 203 H CB 1.091 30.888 29.762 0.059 0.000 1.581 203 H HN 0.266 nan 8.280 nan 0.000 0.510 204 T N 2.448 117.042 114.554 0.067 0.000 2.908 204 T HA 0.198 4.548 4.350 0.000 0.000 0.301 204 T C 0.302 175.013 174.700 0.019 0.000 1.019 204 T CA 0.032 62.148 62.100 0.026 0.000 1.152 204 T CB 0.030 68.898 68.868 0.000 0.000 0.966 204 T HN 0.199 nan 8.240 nan 0.000 0.540 205 V N 4.598 124.498 119.914 -0.023 0.000 3.113 205 V HA 0.673 4.794 4.120 0.000 0.000 0.316 205 V C -0.521 175.527 176.094 -0.076 0.000 1.125 205 V CA -0.718 61.552 62.300 -0.050 0.000 1.026 205 V CB 2.361 34.137 31.823 -0.079 0.000 1.080 205 V HN 0.887 nan 8.190 nan 0.000 0.444 206 E N 1.663 121.816 120.200 -0.079 0.000 2.404 206 E HA 0.362 4.712 4.350 0.000 0.000 0.298 206 E C -1.541 175.012 176.600 -0.078 0.000 0.908 206 E CA -0.647 55.700 56.400 -0.089 0.000 0.808 206 E CB 2.243 31.910 29.700 -0.055 0.000 1.380 206 E HN 0.442 nan 8.360 nan 0.000 0.392 207 K N 0.664 121.001 120.400 -0.105 0.000 2.156 207 K HA 0.704 5.024 4.320 0.000 0.000 0.250 207 K C -0.576 176.018 176.600 -0.010 0.000 0.955 207 K CA -0.338 55.911 56.287 -0.064 0.000 0.855 207 K CB 1.712 34.160 32.500 -0.086 0.000 1.101 207 K HN 0.308 nan 8.250 nan 0.000 0.434 208 S N 0.318 116.052 115.700 0.056 0.000 2.643 208 S HA 0.476 4.946 4.470 0.000 0.000 0.270 208 S C -0.693 174.013 174.600 0.177 0.000 1.166 208 S CA -0.753 57.542 58.200 0.158 0.000 0.815 208 S CB 1.129 64.423 63.200 0.157 0.000 1.139 208 S HN 0.546 nan 8.310 nan 0.000 0.472 209 L N 0.544 121.920 121.223 0.255 0.000 3.534 209 L HA 0.736 5.076 4.340 0.000 0.000 0.174 209 L C 0.007 176.963 176.870 0.143 0.000 1.215 209 L CA 0.614 55.568 54.840 0.189 0.000 0.857 209 L CB 0.674 42.874 42.059 0.234 0.000 1.502 209 L HN 0.828 nan 8.230 nan 0.000 0.614 210 S N -2.322 113.447 115.700 0.114 0.000 2.920 210 S HA 0.015 4.485 4.470 0.000 0.000 0.451 210 S C -0.279 174.233 174.600 -0.146 0.000 0.625 210 S CA 0.224 58.434 58.200 0.017 0.000 1.404 210 S CB -0.361 62.861 63.200 0.038 0.000 1.597 210 S HN 0.723 nan 8.310 nan 0.000 0.428 211 R N 2.310 122.722 120.500 -0.148 0.000 2.610 211 R HA 0.873 5.213 4.340 0.000 0.000 0.171 211 R C 1.052 177.285 176.300 -0.112 0.000 0.892 211 R CA 1.941 57.920 56.100 -0.201 0.000 1.086 211 R CB -0.906 29.211 30.300 -0.305 0.000 1.320 211 R HN 2.340 nan 8.270 nan 0.000 0.582 212 A N 0.000 122.774 122.820 -0.077 0.000 2.254 212 A HA 0.000 4.320 4.320 0.000 0.000 0.244 212 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 212 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486