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 6gsw_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR GLVHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.354 177.300 0.089 0.000 1.155 1 P CA 0.000 63.140 63.100 0.066 0.000 0.800 1 P CB 0.000 31.731 31.700 0.052 0.000 0.726 2 M N 0.337 120.012 119.600 0.125 0.000 2.241 2 M HA 0.416 4.900 4.480 0.006 0.000 0.335 2 M C -0.021 176.375 176.300 0.159 0.000 1.122 2 M CA -0.132 55.252 55.300 0.139 0.000 1.164 2 M CB 0.416 33.108 32.600 0.153 0.000 1.459 2 M HN 0.180 nan 8.290 nan 0.000 0.461 3 I N 3.050 123.711 120.570 0.152 0.000 2.418 3 I HA 0.319 4.493 4.170 0.006 0.000 0.287 3 I C -1.086 175.113 176.117 0.135 0.000 1.008 3 I CA -0.789 60.610 61.300 0.164 0.000 1.104 3 I CB 1.745 39.865 38.000 0.200 0.000 1.264 3 I HN 0.443 nan 8.210 nan 0.000 0.438 4 L N 6.566 127.833 121.223 0.074 0.000 2.296 4 L HA 0.806 5.149 4.340 0.006 0.000 0.286 4 L C 0.028 176.740 176.870 -0.264 0.000 1.023 4 L CA 0.121 54.911 54.840 -0.083 0.000 0.812 4 L CB 1.425 43.463 42.059 -0.035 0.000 1.223 4 L HN 0.595 nan 8.230 nan 0.000 0.421 5 G N 3.644 111.997 108.800 -0.746 0.000 2.416 5 G HA2 0.549 4.513 3.960 0.006 0.000 0.324 5 G HA3 0.549 4.513 3.960 0.006 0.000 0.324 5 G C -1.931 172.675 174.900 -0.490 0.000 1.194 5 G CA -0.205 44.357 45.100 -0.897 0.000 0.922 5 G HN 0.613 nan 8.290 nan 0.000 0.467 6 Y N 0.584 120.653 120.300 -0.385 0.000 2.750 6 Y HA 0.502 5.056 4.550 0.006 0.000 0.335 6 Y C -1.008 174.761 175.900 -0.218 0.000 1.252 6 Y CA -1.803 56.089 58.100 -0.346 0.000 1.064 6 Y CB 0.841 39.196 38.460 -0.175 0.000 1.321 6 Y HN 0.642 nan 8.280 nan 0.000 0.451 7 W N 2.117 123.003 121.300 -0.691 0.000 2.034 7 W HA 0.229 4.893 4.660 0.006 0.000 0.357 7 W C 1.012 177.499 176.519 -0.052 0.000 1.326 7 W CA -0.004 57.132 57.345 -0.349 0.000 1.318 7 W CB 0.279 29.415 29.460 -0.539 0.000 1.193 7 W HN 0.554 nan 8.180 nan 0.000 0.620 8 N N 1.096 119.963 118.700 0.279 0.000 2.597 8 N HA 0.166 4.910 4.740 0.006 0.000 0.269 8 N C -0.983 174.615 175.510 0.146 0.000 1.204 8 N CA -0.266 52.889 53.050 0.176 0.000 0.947 8 N CB -0.122 38.447 38.487 0.136 0.000 1.258 8 N HN 0.263 nan 8.380 nan 0.000 0.508 9 V N -2.572 117.460 119.914 0.197 0.000 3.141 9 V HA 0.453 4.577 4.120 0.006 0.000 0.312 9 V C 1.156 177.367 176.094 0.196 0.000 1.157 9 V CA -0.970 61.408 62.300 0.130 0.000 1.041 9 V CB 1.841 33.708 31.823 0.073 0.000 1.071 9 V HN 0.056 nan 8.190 nan 0.000 0.441 10 R N 0.756 121.277 120.500 0.035 0.000 2.075 10 R HA 0.229 4.573 4.340 0.006 0.000 0.226 10 R C 1.548 177.890 176.300 0.070 0.000 1.114 10 R CA 1.765 57.858 56.100 -0.013 0.000 0.972 10 R CB -0.827 29.332 30.300 -0.235 0.000 0.869 10 R HN 1.619 nan 8.270 nan 0.000 0.437 11 G N 0.949 109.787 108.800 0.064 0.000 2.698 11 G HA2 -0.381 3.583 3.960 0.006 0.000 0.337 11 G HA3 -0.381 3.583 3.960 0.006 0.000 0.337 11 G C 0.432 175.379 174.900 0.079 0.000 1.286 11 G CA 0.977 46.191 45.100 0.189 0.000 1.000 11 G HN 0.451 nan 8.290 nan 0.000 0.547 12 L N -1.655 119.600 121.223 0.054 0.000 2.728 12 L HA 0.682 5.026 4.340 0.006 0.000 0.238 12 L C 1.945 178.716 176.870 -0.165 0.000 1.143 12 L CA 0.871 55.700 54.840 -0.019 0.000 0.937 12 L CB 0.012 42.107 42.059 0.060 0.000 1.225 12 L HN 0.529 nan 8.230 nan 0.000 0.507 13 V N -0.683 118.994 119.914 -0.395 0.000 3.608 13 V HA -0.033 4.091 4.120 0.006 0.000 0.269 13 V C 2.434 178.483 176.094 -0.074 0.000 1.245 13 V CA 0.740 62.795 62.300 -0.408 0.000 1.138 13 V CB -0.560 30.721 31.823 -0.902 0.000 0.841 13 V HN 0.652 nan 8.190 nan 0.000 0.451 14 H N 2.033 121.060 119.070 -0.072 0.000 2.319 14 H HA -0.101 4.459 4.556 0.006 0.000 0.297 14 H C -0.373 175.039 175.328 0.139 0.000 1.097 14 H CA 2.883 58.971 56.048 0.067 0.000 1.285 14 H CB -1.127 28.696 29.762 0.102 0.000 1.368 14 H HN 0.404 nan 8.280 nan 0.000 0.495 15 P HA -0.119 nan 4.420 nan 0.000 0.218 15 P C 1.475 178.828 177.300 0.090 0.000 1.148 15 P CA 1.449 64.673 63.100 0.206 0.000 0.822 15 P CB -0.030 31.791 31.700 0.202 0.000 0.784 16 I N -0.896 119.666 120.570 -0.014 0.000 2.202 16 I HA -0.206 3.968 4.170 0.006 0.000 0.242 16 I C 2.620 178.629 176.117 -0.180 0.000 1.091 16 I CA 1.369 62.602 61.300 -0.113 0.000 1.368 16 I CB -0.481 37.436 38.000 -0.139 0.000 1.058 16 I HN -0.169 nan 8.210 nan 0.000 0.410 17 R N 0.788 121.208 120.500 -0.133 0.000 2.083 17 R HA -0.168 4.176 4.340 0.006 0.000 0.237 17 R C 2.350 178.494 176.300 -0.260 0.000 1.137 17 R CA 1.480 57.478 56.100 -0.170 0.000 0.951 17 R CB -0.562 29.784 30.300 0.076 0.000 0.851 17 R HN 0.322 nan 8.270 nan 0.000 0.434 18 L N 0.523 121.693 121.223 -0.089 0.000 2.012 18 L HA -0.222 4.122 4.340 0.006 0.000 0.210 18 L C 2.566 179.486 176.870 0.082 0.000 1.073 18 L CA 1.238 56.117 54.840 0.065 0.000 0.748 18 L CB -0.550 41.711 42.059 0.337 0.000 0.891 18 L HN 0.251 nan 8.230 nan 0.000 0.431 19 L N -0.286 120.885 121.223 -0.087 0.000 2.046 19 L HA -0.230 4.114 4.340 0.006 0.000 0.208 19 L C 2.577 179.279 176.870 -0.280 0.000 1.077 19 L CA 1.348 55.939 54.840 -0.415 0.000 0.747 19 L CB -0.104 41.611 42.059 -0.574 0.000 0.896 19 L HN 0.273 nan 8.230 nan 0.000 0.432 20 L N -0.643 120.373 121.223 -0.344 0.000 2.079 20 L HA -0.232 4.111 4.340 0.006 0.000 0.210 20 L C 2.699 179.406 176.870 -0.273 0.000 1.081 20 L CA 1.168 55.749 54.840 -0.431 0.000 0.752 20 L CB -0.491 40.999 42.059 -0.948 0.000 0.896 20 L HN 0.301 nan 8.230 nan 0.000 0.433 21 E N -0.676 119.363 120.200 -0.267 0.000 2.046 21 E HA -0.240 4.113 4.350 0.006 0.000 0.190 21 E C 2.027 178.583 176.600 -0.073 0.000 0.982 21 E CA 1.240 57.536 56.400 -0.174 0.000 0.800 21 E CB -0.386 29.036 29.700 -0.464 0.000 0.756 21 E HN 0.467 nan 8.360 nan 0.000 0.449 22 Y N 2.207 122.423 120.300 -0.140 0.000 2.207 22 Y HA -0.215 4.338 4.550 0.006 0.000 0.287 22 Y C 2.325 178.125 175.900 -0.168 0.000 1.156 22 Y CA 2.231 60.277 58.100 -0.091 0.000 1.182 22 Y CB -0.206 38.304 38.460 0.083 0.000 0.979 22 Y HN 0.059 nan 8.280 nan 0.000 0.521 23 T N -3.556 110.863 114.554 -0.224 0.000 3.129 23 T HA 0.048 4.401 4.350 0.006 0.000 0.251 23 T C 0.471 174.951 174.700 -0.366 0.000 1.117 23 T CA 0.526 62.343 62.100 -0.472 0.000 1.034 23 T CB -0.309 68.016 68.868 -0.904 0.000 0.968 23 T HN 0.401 nan 8.240 nan 0.000 0.526 24 D N 0.971 121.244 120.400 -0.212 0.000 2.837 24 D HA -0.129 4.514 4.640 0.006 0.000 0.230 24 D C -0.486 175.794 176.300 -0.032 0.000 1.152 24 D CA 0.647 54.586 54.000 -0.102 0.000 0.736 24 D CB -1.665 39.073 40.800 -0.103 0.000 1.084 24 D HN 0.495 nan 8.370 nan 0.000 0.429 25 S N -0.032 115.657 115.700 -0.018 0.000 2.562 25 S HA 0.174 4.648 4.470 0.006 0.000 0.281 25 S C 0.568 175.285 174.600 0.196 0.000 1.333 25 S CA -0.196 58.053 58.200 0.083 0.000 1.052 25 S CB 1.668 64.897 63.200 0.047 0.000 0.884 25 S HN 0.288 nan 8.310 nan 0.000 0.506 26 S N 3.365 119.160 115.700 0.158 0.000 2.399 26 S HA 0.509 4.983 4.470 0.006 0.000 0.301 26 S C -0.819 173.902 174.600 0.201 0.000 1.093 26 S CA -0.678 57.597 58.200 0.125 0.000 1.077 26 S CB -0.567 62.676 63.200 0.071 0.000 0.980 26 S HN 0.603 nan 8.310 nan 0.000 0.494 27 Y N 1.482 121.786 120.300 0.006 0.000 2.615 27 Y HA 0.758 5.313 4.550 0.007 0.000 0.341 27 Y C -1.004 174.903 175.900 0.011 0.000 1.089 27 Y CA -1.304 56.802 58.100 0.011 0.000 1.049 27 Y CB 0.798 39.259 38.460 0.001 0.000 1.296 27 Y HN 0.598 nan 8.280 nan 0.000 0.470 28 E N 0.953 121.178 120.200 0.042 0.000 2.256 28 E HA 0.606 4.960 4.350 0.006 0.000 0.267 28 E C -1.510 175.151 176.600 0.101 0.000 0.892 28 E CA -1.083 55.301 56.400 -0.027 0.000 0.775 28 E CB 2.999 32.698 29.700 -0.002 0.000 1.207 28 E HN 0.755 nan 8.360 nan 0.000 0.420 29 E N 1.037 121.272 120.200 0.059 0.000 2.244 29 E HA 0.341 4.695 4.350 0.006 0.000 0.266 29 E C -1.100 175.482 176.600 -0.031 0.000 0.914 29 E CA -1.031 55.407 56.400 0.063 0.000 0.794 29 E CB 2.447 32.209 29.700 0.103 0.000 1.210 29 E HN 0.277 nan 8.360 nan 0.000 0.414 30 K N 2.113 122.447 120.400 -0.111 0.000 2.507 30 K HA 0.291 4.615 4.320 0.006 0.000 0.253 30 K C -0.853 175.526 176.600 -0.368 0.000 0.969 30 K CA -0.459 55.666 56.287 -0.270 0.000 0.908 30 K CB 0.800 33.108 32.500 -0.320 0.000 1.127 30 K HN 0.302 nan 8.250 nan 0.000 0.437 31 R N 3.936 124.273 120.500 -0.272 0.000 2.233 31 R HA 0.170 4.513 4.340 0.006 0.000 0.334 31 R C -0.878 175.320 176.300 -0.169 0.000 1.037 31 R CA -0.621 55.391 56.100 -0.146 0.000 0.920 31 R CB 0.430 30.724 30.300 -0.011 0.000 1.137 31 R HN 0.456 nan 8.270 nan 0.000 0.492 32 Y N 1.042 121.291 120.300 -0.085 0.000 2.359 32 Y HA 0.187 4.741 4.550 0.006 0.000 0.330 32 Y C 0.975 177.014 175.900 0.232 0.000 1.143 32 Y CA -0.248 57.835 58.100 -0.028 0.000 1.318 32 Y CB 0.868 39.102 38.460 -0.377 0.000 1.234 32 Y HN 0.530 nan 8.280 nan 0.000 0.522 33 A N 5.350 128.408 122.820 0.396 0.000 2.310 33 A HA 0.601 4.924 4.320 0.006 0.000 0.299 33 A C -0.398 177.441 177.584 0.426 0.000 1.147 33 A CA -0.768 51.474 52.037 0.342 0.000 0.818 33 A CB 0.555 19.676 19.000 0.202 0.000 1.096 33 A HN 0.870 nan 8.150 nan 0.000 0.495 34 M N 2.831 122.589 119.600 0.263 0.000 2.404 34 M HA 0.569 5.053 4.480 0.006 0.000 0.338 34 M C 0.468 176.830 176.300 0.103 0.000 1.150 34 M CA -0.316 55.057 55.300 0.122 0.000 1.016 34 M CB 1.405 33.886 32.600 -0.198 0.000 1.672 34 M HN 0.794 nan 8.290 nan 0.000 0.448 35 G N 2.442 111.305 108.800 0.106 0.000 2.599 35 G HA2 0.222 4.186 3.960 0.006 0.000 0.264 35 G HA3 0.222 4.186 3.960 0.006 0.000 0.264 35 G C -0.589 174.333 174.900 0.036 0.000 1.200 35 G CA -0.586 44.550 45.100 0.061 0.000 0.896 35 G HN 0.763 nan 8.290 nan 0.000 0.536 36 D N -0.275 120.098 120.400 -0.045 0.000 2.398 36 D HA 0.416 5.060 4.640 0.006 0.000 0.247 36 D C 0.942 176.951 176.300 -0.485 0.000 1.227 36 D CA 0.194 54.112 54.000 -0.136 0.000 0.980 36 D CB 0.967 41.708 40.800 -0.098 0.000 1.106 36 D HN 0.508 nan 8.370 nan 0.000 0.493 37 A N 0.994 123.396 122.820 -0.696 0.000 2.406 37 A HA 0.265 4.589 4.320 0.006 0.000 0.243 37 A C -1.337 175.954 177.584 -0.488 0.000 1.082 37 A CA -0.591 50.795 52.037 -1.085 0.000 0.786 37 A CB -0.095 18.566 19.000 -0.565 0.000 1.029 37 A HN 0.448 nan 8.150 nan 0.000 0.495 38 P HA 0.039 nan 4.420 nan 0.000 0.257 38 P C 0.013 177.103 177.300 -0.350 0.000 1.241 38 P CA 0.657 63.523 63.100 -0.389 0.000 0.816 38 P CB 0.263 31.883 31.700 -0.134 0.000 1.150 39 D N -1.158 119.062 120.400 -0.300 0.000 2.271 39 D HA -0.156 4.488 4.640 0.006 0.000 0.206 39 D C 0.196 176.523 176.300 0.046 0.000 0.967 39 D CA -0.050 53.903 54.000 -0.078 0.000 0.867 39 D CB -1.230 39.547 40.800 -0.038 0.000 0.960 39 D HN 0.068 nan 8.370 nan 0.000 0.509 40 Y N 1.296 121.592 120.300 -0.007 0.000 3.001 40 Y HA -0.226 4.328 4.550 0.007 0.000 0.199 40 Y C -0.008 175.891 175.900 -0.001 0.000 1.320 40 Y CA -0.112 57.974 58.100 -0.023 0.000 0.974 40 Y CB -2.586 35.849 38.460 -0.043 0.000 1.291 40 Y HN 0.049 nan 8.280 nan 0.000 0.465 41 D N 0.640 121.108 120.400 0.112 0.000 2.533 41 D HA 0.103 4.747 4.640 0.006 0.000 0.236 41 D C 0.906 177.310 176.300 0.173 0.000 1.137 41 D CA 0.406 54.478 54.000 0.120 0.000 0.867 41 D CB 0.696 41.550 40.800 0.089 0.000 1.170 41 D HN 0.431 nan 8.370 nan 0.000 0.474 42 R N 1.512 122.138 120.500 0.209 0.000 2.472 42 R HA 0.071 4.415 4.340 0.006 0.000 0.279 42 R C 1.988 178.481 176.300 0.322 0.000 0.953 42 R CA 0.338 56.652 56.100 0.356 0.000 1.088 42 R CB 0.244 30.784 30.300 0.399 0.000 1.197 42 R HN 0.519 nan 8.270 nan 0.000 0.536 43 S N 0.689 116.513 115.700 0.206 0.000 2.407 43 S HA -0.334 4.140 4.470 0.006 0.000 0.235 43 S C 1.925 176.623 174.600 0.163 0.000 1.036 43 S CA 1.382 59.669 58.200 0.145 0.000 1.013 43 S CB -0.114 63.149 63.200 0.105 0.000 0.820 43 S HN 0.418 nan 8.310 nan 0.000 0.476 44 Q N -0.381 119.567 119.800 0.247 0.000 2.181 44 Q HA -0.138 4.206 4.340 0.006 0.000 0.205 44 Q C 1.894 178.099 176.000 0.342 0.000 0.980 44 Q CA 1.659 57.647 55.803 0.309 0.000 0.862 44 Q CB -0.220 28.759 28.738 0.403 0.000 0.905 44 Q HN 0.933 nan 8.270 nan 0.000 0.429 45 W N -0.038 121.223 121.300 -0.065 0.000 2.580 45 W HA -0.037 4.626 4.660 0.006 0.000 0.287 45 W C 1.279 177.636 176.519 -0.271 0.000 1.175 45 W CA 0.179 57.183 57.345 -0.569 0.000 1.409 45 W CB -0.026 28.903 29.460 -0.886 0.000 1.101 45 W HN 0.083 nan 8.180 nan 0.000 0.558 46 L N 1.724 122.769 121.223 -0.296 0.000 2.127 46 L HA -0.283 4.061 4.340 0.006 0.000 0.211 46 L C 2.075 178.779 176.870 -0.278 0.000 1.089 46 L CA 1.270 55.868 54.840 -0.403 0.000 0.757 46 L CB -1.140 40.851 42.059 -0.113 0.000 0.899 46 L HN 0.015 nan 8.230 nan 0.000 0.434 47 N N 0.660 119.286 118.700 -0.124 0.000 2.272 47 N HA -0.195 4.549 4.740 0.006 0.000 0.185 47 N C 1.329 176.779 175.510 -0.099 0.000 1.014 47 N CA 1.494 54.508 53.050 -0.060 0.000 0.870 47 N CB -0.055 38.444 38.487 0.020 0.000 0.975 47 N HN 0.654 nan 8.380 nan 0.000 0.433 48 E N -0.923 119.159 120.200 -0.197 0.000 2.601 48 E HA 0.120 4.474 4.350 0.006 0.000 0.219 48 E C 1.312 177.625 176.600 -0.479 0.000 0.964 48 E CA -0.229 56.050 56.400 -0.200 0.000 1.050 48 E CB 0.141 29.834 29.700 -0.013 0.000 1.068 48 E HN 0.068 nan 8.360 nan 0.000 0.496 49 K N 1.023 120.829 120.400 -0.990 0.000 2.089 49 K HA -0.147 4.176 4.320 0.006 0.000 0.210 49 K C 0.520 176.474 176.600 -1.078 0.000 1.048 49 K CA 1.593 56.912 56.287 -1.614 0.000 0.926 49 K CB -0.126 31.180 32.500 -1.990 0.000 0.714 49 K HN 0.129 nan 8.250 nan 0.000 0.448 50 F N 0.365 120.096 119.950 -0.364 0.000 2.660 50 F HA 0.204 4.734 4.527 0.006 0.000 0.302 50 F C 0.921 176.622 175.800 -0.165 0.000 1.103 50 F CA 0.134 58.003 58.000 -0.219 0.000 1.340 50 F CB 0.658 39.551 39.000 -0.179 0.000 1.048 50 F HN -0.134 nan 8.300 nan 0.000 0.551 51 K N -0.025 120.323 120.400 -0.087 0.000 2.414 51 K HA 0.319 4.643 4.320 0.006 0.000 0.204 51 K C 0.998 177.550 176.600 -0.079 0.000 1.026 51 K CA 0.161 56.414 56.287 -0.056 0.000 1.108 51 K CB 0.597 33.069 32.500 -0.046 0.000 0.855 51 K HN 0.340 nan 8.250 nan 0.000 0.517 52 L N -0.177 120.968 121.223 -0.129 0.000 2.693 52 L HA 0.183 4.527 4.340 0.006 0.000 0.235 52 L C 0.895 177.689 176.870 -0.126 0.000 1.127 52 L CA 0.123 54.872 54.840 -0.152 0.000 0.914 52 L CB 0.475 42.368 42.059 -0.277 0.000 1.193 52 L HN 0.365 nan 8.230 nan 0.000 0.502 53 G N 1.112 109.858 108.800 -0.091 0.000 2.160 53 G HA2 -0.274 3.690 3.960 0.006 0.000 0.251 53 G HA3 -0.274 3.690 3.960 0.006 0.000 0.251 53 G C 0.146 174.999 174.900 -0.078 0.000 1.008 53 G CA -0.104 44.953 45.100 -0.071 0.000 0.724 53 G HN 0.223 nan 8.290 nan 0.000 0.514 54 L N 0.334 121.502 121.223 -0.091 0.000 2.349 54 L HA 0.282 4.626 4.340 0.006 0.000 0.275 54 L C 1.450 178.279 176.870 -0.069 0.000 1.115 54 L CA -0.791 54.011 54.840 -0.063 0.000 0.820 54 L CB 0.571 42.600 42.059 -0.051 0.000 1.135 54 L HN 0.036 nan 8.230 nan 0.000 0.445 55 D N 2.247 122.597 120.400 -0.083 0.000 2.104 55 D HA -0.148 4.496 4.640 0.006 0.000 0.194 55 D C 0.139 176.164 176.300 -0.458 0.000 0.994 55 D CA 2.045 55.888 54.000 -0.263 0.000 0.830 55 D CB 0.098 40.759 40.800 -0.232 0.000 0.959 55 D HN 0.257 nan 8.370 nan 0.000 0.452 56 F N 0.622 120.596 119.950 0.040 0.000 2.564 56 F HA 0.318 4.849 4.527 0.006 0.000 0.361 56 F C -2.267 173.572 175.800 0.065 0.000 1.161 56 F CA -2.250 55.787 58.000 0.061 0.000 1.198 56 F CB 1.506 40.538 39.000 0.054 0.000 1.424 56 F HN -0.334 nan 8.300 nan 0.000 0.517 57 P HA 0.054 nan 4.420 nan 0.000 0.262 57 P C -0.224 177.210 177.300 0.223 0.000 1.182 57 P CA 0.552 63.704 63.100 0.087 0.000 0.761 57 P CB 0.536 32.097 31.700 -0.231 0.000 0.795 58 N N 1.976 120.877 118.700 0.334 0.000 3.356 58 N HA 0.398 5.141 4.740 0.006 0.000 0.246 58 N C -2.083 173.476 175.510 0.081 0.000 1.480 58 N CA -0.513 52.708 53.050 0.284 0.000 0.877 58 N CB 0.698 39.303 38.487 0.197 0.000 1.431 58 N HN 0.089 nan 8.380 nan 0.000 0.500 59 L N 1.746 122.895 121.223 -0.123 0.000 2.385 59 L HA 0.608 4.952 4.340 0.006 0.000 0.273 59 L C -2.051 174.877 176.870 0.096 0.000 0.990 59 L CA -1.528 53.151 54.840 -0.268 0.000 0.821 59 L CB 2.306 43.855 42.059 -0.851 0.000 1.279 59 L HN 0.475 nan 8.230 nan 0.000 0.412 60 P HA 0.244 nan 4.420 nan 0.000 0.276 60 P C -1.687 175.613 177.300 -0.001 0.000 1.261 60 P CA -0.197 62.896 63.100 -0.011 0.000 0.800 60 P CB 0.755 32.393 31.700 -0.104 0.000 1.066 61 Y N -0.896 119.387 120.300 -0.028 0.000 2.576 61 Y HA 0.762 5.316 4.550 0.006 0.000 0.346 61 Y C -1.731 174.163 175.900 -0.009 0.000 1.018 61 Y CA -1.962 56.133 58.100 -0.008 0.000 1.050 61 Y CB 0.980 39.454 38.460 0.023 0.000 1.280 61 Y HN 0.230 nan 8.280 nan 0.000 0.474 62 L N 3.872 125.223 121.223 0.213 0.000 2.376 62 L HA 0.641 4.985 4.340 0.006 0.000 0.275 62 L C -1.870 175.076 176.870 0.128 0.000 0.987 62 L CA -0.750 54.160 54.840 0.117 0.000 0.828 62 L CB 1.400 43.459 42.059 0.001 0.000 1.249 62 L HN 0.638 nan 8.230 nan 0.000 0.409 63 I N 4.066 124.737 120.570 0.169 0.000 2.312 63 I HA 0.349 4.523 4.170 0.006 0.000 0.290 63 I C -0.484 175.669 176.117 0.059 0.000 1.008 63 I CA -0.369 60.986 61.300 0.091 0.000 1.226 63 I CB 1.003 39.067 38.000 0.107 0.000 1.371 63 I HN 0.575 nan 8.210 nan 0.000 0.468 64 D N 5.463 125.869 120.400 0.011 0.000 2.404 64 D HA 0.519 5.163 4.640 0.006 0.000 0.267 64 D C 0.846 177.173 176.300 0.044 0.000 1.194 64 D CA 0.372 54.405 54.000 0.055 0.000 0.910 64 D CB 0.859 41.731 40.800 0.120 0.000 1.090 64 D HN 0.809 nan 8.370 nan 0.000 0.511 65 G N 3.008 111.835 108.800 0.045 0.000 2.601 65 G HA2 -0.384 3.580 3.960 0.006 0.000 0.306 65 G HA3 -0.384 3.580 3.960 0.006 0.000 0.306 65 G C 1.218 176.127 174.900 0.015 0.000 1.172 65 G CA 0.849 45.968 45.100 0.033 0.000 0.966 65 G HN 0.996 nan 8.290 nan 0.000 0.542 66 S N 0.257 115.963 115.700 0.011 0.000 2.501 66 S HA 0.305 4.779 4.470 0.006 0.000 0.220 66 S C 1.172 175.760 174.600 -0.020 0.000 0.997 66 S CA 1.061 59.259 58.200 -0.002 0.000 0.919 66 S CB 0.277 63.478 63.200 0.003 0.000 0.778 66 S HN 0.666 nan 8.310 nan 0.000 0.523 67 R N 1.925 122.406 120.500 -0.032 0.000 2.265 67 R HA 0.425 4.769 4.340 0.006 0.000 0.314 67 R C -0.777 175.454 176.300 -0.114 0.000 1.053 67 R CA 0.123 56.169 56.100 -0.090 0.000 0.931 67 R CB 0.610 30.817 30.300 -0.156 0.000 1.024 67 R HN 0.250 nan 8.270 nan 0.000 0.457 68 K N 4.555 124.894 120.400 -0.100 0.000 2.450 68 K HA 0.432 4.756 4.320 0.006 0.000 0.257 68 K C -0.763 175.795 176.600 -0.070 0.000 0.953 68 K CA -0.378 55.867 56.287 -0.070 0.000 0.844 68 K CB 1.731 34.199 32.500 -0.054 0.000 1.103 68 K HN 0.388 nan 8.250 nan 0.000 0.429 69 I N 1.711 122.243 120.570 -0.063 0.000 2.646 69 I HA 0.388 4.562 4.170 0.006 0.000 0.299 69 I C 0.220 176.369 176.117 0.053 0.000 1.036 69 I CA -0.802 60.471 61.300 -0.044 0.000 1.074 69 I CB 2.310 40.209 38.000 -0.169 0.000 1.258 69 I HN 0.645 nan 8.210 nan 0.000 0.430 70 T N 0.854 115.455 114.554 0.078 0.000 2.907 70 T HA 0.582 4.936 4.350 0.006 0.000 0.290 70 T C -1.025 173.712 174.700 0.061 0.000 1.066 70 T CA -0.694 61.471 62.100 0.108 0.000 1.012 70 T CB 2.005 70.973 68.868 0.166 0.000 1.184 70 T HN 0.535 nan 8.240 nan 0.000 0.522 71 Q N 0.555 120.385 119.800 0.051 0.000 2.344 71 Q HA -0.128 4.215 4.340 0.006 0.000 0.269 71 Q C 1.212 177.218 176.000 0.009 0.000 1.142 71 Q CA 0.692 56.509 55.803 0.022 0.000 0.604 71 Q CB -1.577 27.158 28.738 -0.004 0.000 0.724 71 Q HN 1.287 nan 8.270 nan 0.000 0.319 72 S N 1.439 117.144 115.700 0.008 0.000 2.380 72 S HA -0.260 4.213 4.470 0.006 0.000 0.229 72 S C 1.217 175.816 174.600 -0.002 0.000 1.043 72 S CA 1.754 59.947 58.200 -0.011 0.000 1.038 72 S CB 0.009 63.198 63.200 -0.017 0.000 0.872 72 S HN 0.625 nan 8.310 nan 0.000 0.456 73 N N 2.475 121.183 118.700 0.013 0.000 2.188 73 N HA 0.122 4.866 4.740 0.006 0.000 0.184 73 N C 2.005 177.502 175.510 -0.022 0.000 1.018 73 N CA 1.403 54.467 53.050 0.023 0.000 0.858 73 N CB -0.978 37.537 38.487 0.046 0.000 0.989 73 N HN 0.645 nan 8.380 nan 0.000 0.426 74 A N 1.154 123.963 122.820 -0.018 0.000 1.898 74 A HA -0.039 4.285 4.320 0.006 0.000 0.216 74 A C 2.320 179.893 177.584 -0.018 0.000 1.181 74 A CA 0.812 52.836 52.037 -0.022 0.000 0.620 74 A CB -0.615 18.379 19.000 -0.010 0.000 0.819 74 A HN 0.190 nan 8.150 nan 0.000 0.442 75 I N -0.563 119.996 120.570 -0.018 0.000 2.179 75 I HA -0.299 3.874 4.170 0.006 0.000 0.242 75 I C 2.678 178.783 176.117 -0.020 0.000 1.088 75 I CA 1.291 62.587 61.300 -0.006 0.000 1.357 75 I CB -0.334 37.650 38.000 -0.027 0.000 1.051 75 I HN 0.277 nan 8.210 nan 0.000 0.409 76 M N 0.143 119.700 119.600 -0.072 0.000 2.080 76 M HA -0.206 4.278 4.480 0.006 0.000 0.260 76 M C 2.447 178.548 176.300 -0.331 0.000 1.068 76 M CA 1.842 57.054 55.300 -0.146 0.000 1.109 76 M CB -1.259 31.311 32.600 -0.050 0.000 1.342 76 M HN 0.207 nan 8.290 nan 0.000 0.405 77 R N -1.087 119.200 120.500 -0.354 0.000 2.091 77 R HA -0.207 4.136 4.340 0.006 0.000 0.238 77 R C 2.238 178.408 176.300 -0.217 0.000 1.136 77 R CA 1.740 57.587 56.100 -0.422 0.000 0.959 77 R CB -0.763 29.369 30.300 -0.282 0.000 0.856 77 R HN 0.345 nan 8.270 nan 0.000 0.437 78 Y N 1.679 121.857 120.300 -0.202 0.000 2.081 78 Y HA -0.238 4.316 4.550 0.005 0.000 0.280 78 Y C 1.904 177.710 175.900 -0.156 0.000 1.163 78 Y CA 1.669 59.680 58.100 -0.149 0.000 1.135 78 Y CB -0.325 38.075 38.460 -0.100 0.000 0.970 78 Y HN -0.048 nan 8.280 nan 0.000 0.498 79 L N -0.349 120.795 121.223 -0.132 0.000 2.141 79 L HA -0.167 4.177 4.340 0.006 0.000 0.209 79 L C 2.778 179.548 176.870 -0.167 0.000 1.094 79 L CA 0.945 55.688 54.840 -0.162 0.000 0.763 79 L CB -0.987 41.042 42.059 -0.050 0.000 0.908 79 L HN 0.352 nan 8.230 nan 0.000 0.437 80 A N 0.347 123.034 122.820 -0.222 0.000 1.902 80 A HA -0.189 4.135 4.320 0.006 0.000 0.217 80 A C 2.426 179.891 177.584 -0.199 0.000 1.181 80 A CA 1.386 53.316 52.037 -0.178 0.000 0.623 80 A CB -0.403 18.403 19.000 -0.323 0.000 0.818 80 A HN 0.310 nan 8.150 nan 0.000 0.443 81 R N -0.537 119.795 120.500 -0.281 0.000 2.073 81 R HA -0.115 4.229 4.340 0.006 0.000 0.234 81 R C 2.373 178.371 176.300 -0.504 0.000 1.134 81 R CA 1.569 57.476 56.100 -0.323 0.000 0.952 81 R CB -0.339 29.803 30.300 -0.263 0.000 0.850 81 R HN 0.570 nan 8.270 nan 0.000 0.433 82 K N 0.068 120.126 120.400 -0.569 0.000 2.152 82 K HA -0.161 4.163 4.320 0.006 0.000 0.206 82 K C 0.952 177.077 176.600 -0.792 0.000 1.048 82 K CA 1.352 57.212 56.287 -0.711 0.000 0.933 82 K CB 0.116 32.113 32.500 -0.838 0.000 0.721 82 K HN 0.355 nan 8.250 nan 0.000 0.447 83 H N -1.102 117.770 119.070 -0.329 0.000 2.592 83 H HA 0.097 4.657 4.556 0.006 0.000 0.279 83 H C -0.575 174.736 175.328 -0.028 0.000 1.089 83 H CA -0.082 55.879 56.048 -0.145 0.000 1.150 83 H CB 0.350 30.064 29.762 -0.081 0.000 1.575 83 H HN 0.278 nan 8.280 nan 0.000 0.547 84 H N 0.430 119.515 119.070 0.026 0.000 2.677 84 H HA -0.142 4.418 4.556 0.006 0.000 0.321 84 H C 0.310 175.680 175.328 0.070 0.000 1.171 84 H CA 0.439 56.506 56.048 0.031 0.000 1.139 84 H CB -1.859 27.919 29.762 0.026 0.000 1.515 84 H HN 0.377 nan 8.280 nan 0.000 0.423 85 L N -0.191 121.104 121.223 0.120 0.000 3.062 85 L HA 0.197 4.541 4.340 0.006 0.000 0.255 85 L C 0.768 177.768 176.870 0.215 0.000 1.274 85 L CA -0.018 54.916 54.840 0.157 0.000 1.047 85 L CB 0.628 42.766 42.059 0.132 0.000 1.402 85 L HN 0.217 nan 8.230 nan 0.000 0.550 86 C N -0.269 119.139 119.300 0.180 0.000 2.345 86 C HA 0.680 5.144 4.460 0.006 0.000 0.370 86 C C 1.382 176.477 174.990 0.176 0.000 1.209 86 C CA -0.798 58.357 59.018 0.228 0.000 2.133 86 C CB 1.146 28.968 27.740 0.136 0.000 2.293 86 C HN 0.546 nan 8.230 nan 0.000 0.544 87 G N 0.313 109.213 108.800 0.168 0.000 2.544 87 G HA2 0.288 4.252 3.960 0.006 0.000 0.242 87 G HA3 0.288 4.252 3.960 0.006 0.000 0.242 87 G C 0.224 175.187 174.900 0.105 0.000 1.247 87 G CA 0.007 45.181 45.100 0.123 0.000 0.840 87 G HN 0.903 nan 8.290 nan 0.000 0.578 88 E N -0.845 119.408 120.200 0.089 0.000 2.473 88 E HA 0.078 4.432 4.350 0.006 0.000 0.204 88 E C 1.105 177.742 176.600 0.061 0.000 0.994 88 E CA 0.432 56.877 56.400 0.074 0.000 0.945 88 E CB 0.643 30.383 29.700 0.066 0.000 0.990 88 E HN 0.622 nan 8.360 nan 0.000 0.493 89 T N -2.231 112.360 114.554 0.061 0.000 2.910 89 T HA 0.270 4.624 4.350 0.006 0.000 0.287 89 T C 0.799 175.532 174.700 0.055 0.000 1.050 89 T CA -0.766 61.364 62.100 0.051 0.000 1.011 89 T CB 2.057 70.952 68.868 0.044 0.000 1.195 89 T HN -0.240 nan 8.240 nan 0.000 0.540 90 E N 0.450 120.678 120.200 0.047 0.000 2.051 90 E HA -0.164 4.189 4.350 0.006 0.000 0.192 90 E C 1.936 178.569 176.600 0.055 0.000 0.991 90 E CA 1.986 58.416 56.400 0.049 0.000 0.799 90 E CB -0.309 29.415 29.700 0.040 0.000 0.748 90 E HN 0.845 nan 8.360 nan 0.000 0.449 91 E N 0.119 120.348 120.200 0.049 0.000 2.085 91 E HA -0.254 4.100 4.350 0.006 0.000 0.194 91 E C 1.857 178.498 176.600 0.068 0.000 0.994 91 E CA 1.541 57.973 56.400 0.053 0.000 0.801 91 E CB -0.078 29.643 29.700 0.036 0.000 0.743 91 E HN 0.394 nan 8.360 nan 0.000 0.453 92 E N -0.029 120.212 120.200 0.069 0.000 2.106 92 E HA -0.164 4.190 4.350 0.006 0.000 0.192 92 E C 2.295 178.956 176.600 0.101 0.000 0.984 92 E CA 0.779 57.231 56.400 0.087 0.000 0.806 92 E CB -0.015 29.737 29.700 0.087 0.000 0.750 92 E HN 0.220 nan 8.360 nan 0.000 0.458 93 R N 0.460 121.016 120.500 0.093 0.000 2.073 93 R HA -0.120 4.224 4.340 0.006 0.000 0.234 93 R C 2.417 178.776 176.300 0.099 0.000 1.134 93 R CA 1.225 57.385 56.100 0.100 0.000 0.952 93 R CB -0.381 29.972 30.300 0.089 0.000 0.850 93 R HN 0.188 nan 8.270 nan 0.000 0.433 94 I N 0.453 121.078 120.570 0.092 0.000 2.179 94 I HA -0.284 3.890 4.170 0.006 0.000 0.242 94 I C 2.548 178.740 176.117 0.124 0.000 1.088 94 I CA 1.424 62.779 61.300 0.091 0.000 1.357 94 I CB -0.249 37.800 38.000 0.081 0.000 1.051 94 I HN 0.122 nan 8.210 nan 0.000 0.409 95 R N 0.624 121.230 120.500 0.178 0.000 2.081 95 R HA -0.146 4.198 4.340 0.006 0.000 0.235 95 R C 2.440 178.872 176.300 0.220 0.000 1.131 95 R CA 1.538 57.833 56.100 0.326 0.000 0.960 95 R CB -0.494 29.995 30.300 0.316 0.000 0.856 95 R HN 0.388 nan 8.270 nan 0.000 0.436 96 A N 1.356 124.255 122.820 0.133 0.000 1.930 96 A HA -0.174 4.150 4.320 0.006 0.000 0.217 96 A C 1.513 179.110 177.584 0.023 0.000 1.175 96 A CA 1.659 53.715 52.037 0.032 0.000 0.627 96 A CB -0.299 18.699 19.000 -0.004 0.000 0.815 96 A HN 0.167 nan 8.150 nan 0.000 0.443 97 D N 0.122 120.563 120.400 0.068 0.000 2.117 97 D HA -0.115 4.529 4.640 0.006 0.000 0.197 97 D C 1.870 178.175 176.300 0.007 0.000 0.987 97 D CA 1.169 55.205 54.000 0.060 0.000 0.829 97 D CB -0.325 40.512 40.800 0.062 0.000 0.961 97 D HN 0.524 nan 8.370 nan 0.000 0.460 98 I N 0.400 120.959 120.570 -0.018 0.000 2.163 98 I HA -0.217 3.956 4.170 0.006 0.000 0.240 98 I C 2.460 178.483 176.117 -0.158 0.000 1.081 98 I CA 0.578 61.814 61.300 -0.107 0.000 1.353 98 I CB -0.170 37.730 38.000 -0.166 0.000 1.054 98 I HN -0.123 nan 8.210 nan 0.000 0.407 99 V N 0.853 120.678 119.914 -0.149 0.000 2.287 99 V HA -0.340 3.784 4.120 0.006 0.000 0.248 99 V C 2.488 178.520 176.094 -0.104 0.000 1.053 99 V CA 2.243 64.441 62.300 -0.170 0.000 1.027 99 V CB -0.724 31.024 31.823 -0.126 0.000 0.646 99 V HN 0.514 nan 8.190 nan 0.000 0.447 100 E N 0.400 120.565 120.200 -0.059 0.000 2.086 100 E HA -0.309 4.044 4.350 0.006 0.000 0.205 100 E C 2.086 178.690 176.600 0.006 0.000 1.027 100 E CA 2.077 58.481 56.400 0.007 0.000 0.830 100 E CB -0.190 29.567 29.700 0.096 0.000 0.751 100 E HN 0.652 nan 8.360 nan 0.000 0.456 101 N N -0.046 118.646 118.700 -0.014 0.000 2.216 101 N HA -0.172 4.572 4.740 0.006 0.000 0.183 101 N C 1.966 177.452 175.510 -0.040 0.000 1.017 101 N CA 1.144 54.182 53.050 -0.020 0.000 0.861 101 N CB -0.266 38.205 38.487 -0.026 0.000 0.986 101 N HN 0.202 nan 8.380 nan 0.000 0.428 102 Q N 1.394 121.144 119.800 -0.084 0.000 2.096 102 Q HA -0.049 4.295 4.340 0.006 0.000 0.204 102 Q C 1.985 177.973 176.000 -0.020 0.000 0.982 102 Q CA 1.208 56.944 55.803 -0.111 0.000 0.850 102 Q CB -0.313 28.277 28.738 -0.247 0.000 0.901 102 Q HN 0.065 nan 8.270 nan 0.000 0.422 103 V N 0.310 120.228 119.914 0.006 0.000 2.287 103 V HA -0.293 3.831 4.120 0.006 0.000 0.248 103 V C 2.312 178.440 176.094 0.056 0.000 1.053 103 V CA 1.954 64.280 62.300 0.043 0.000 1.027 103 V CB -0.606 31.213 31.823 -0.006 0.000 0.646 103 V HN 0.485 nan 8.190 nan 0.000 0.447 104 M N 0.377 120.001 119.600 0.040 0.000 2.080 104 M HA -0.196 4.288 4.480 0.006 0.000 0.260 104 M C 1.667 178.001 176.300 0.057 0.000 1.068 104 M CA 1.970 57.301 55.300 0.051 0.000 1.109 104 M CB -0.754 31.868 32.600 0.038 0.000 1.342 104 M HN 0.309 nan 8.290 nan 0.000 0.405 105 D N -0.073 120.348 120.400 0.035 0.000 2.092 105 D HA -0.164 4.480 4.640 0.006 0.000 0.193 105 D C 1.650 177.999 176.300 0.082 0.000 0.994 105 D CA 1.801 55.822 54.000 0.035 0.000 0.828 105 D CB -0.637 40.160 40.800 -0.005 0.000 0.963 105 D HN 0.593 nan 8.370 nan 0.000 0.450 106 N N -0.083 118.675 118.700 0.097 0.000 2.289 106 N HA -0.108 4.636 4.740 0.006 0.000 0.184 106 N C 1.826 177.519 175.510 0.305 0.000 1.016 106 N CA 0.330 53.492 53.050 0.188 0.000 0.872 106 N CB 0.155 38.702 38.487 0.100 0.000 0.973 106 N HN 0.069 nan 8.380 nan 0.000 0.433 107 R N 0.571 121.201 120.500 0.216 0.000 2.062 107 R HA -0.006 4.338 4.340 0.006 0.000 0.229 107 R C 1.844 178.244 176.300 0.167 0.000 1.128 107 R CA 1.074 57.301 56.100 0.212 0.000 0.960 107 R CB 0.053 30.449 30.300 0.159 0.000 0.855 107 R HN 0.141 nan 8.270 nan 0.000 0.432 108 M N 0.678 120.348 119.600 0.116 0.000 2.117 108 M HA -0.179 4.305 4.480 0.006 0.000 0.262 108 M C 2.064 178.402 176.300 0.063 0.000 1.065 108 M CA 1.713 57.053 55.300 0.066 0.000 1.114 108 M CB -0.977 31.650 32.600 0.044 0.000 1.361 108 M HN 0.213 nan 8.290 nan 0.000 0.408 109 Q N -0.171 119.704 119.800 0.126 0.000 2.124 109 Q HA -0.162 4.182 4.340 0.006 0.000 0.202 109 Q C 2.109 178.155 176.000 0.077 0.000 0.977 109 Q CA 1.129 57.038 55.803 0.176 0.000 0.850 109 Q CB -0.315 28.605 28.738 0.304 0.000 0.901 109 Q HN 0.330 nan 8.270 nan 0.000 0.429 110 L N 0.348 121.601 121.223 0.051 0.000 2.056 110 L HA -0.133 4.210 4.340 0.006 0.000 0.207 110 L C 1.954 178.643 176.870 -0.302 0.000 1.078 110 L CA 1.436 56.108 54.840 -0.280 0.000 0.749 110 L CB -0.300 41.632 42.059 -0.212 0.000 0.901 110 L HN 0.234 nan 8.230 nan 0.000 0.433 111 I N -0.810 119.676 120.570 -0.141 0.000 2.226 111 I HA -0.330 3.844 4.170 0.006 0.000 0.245 111 I C 2.536 178.557 176.117 -0.160 0.000 1.100 111 I CA 1.685 62.845 61.300 -0.233 0.000 1.374 111 I CB -0.498 37.425 38.000 -0.129 0.000 1.057 111 I HN 0.391 nan 8.210 nan 0.000 0.413 112 M N -0.254 119.276 119.600 -0.117 0.000 2.106 112 M HA -0.269 4.215 4.480 0.006 0.000 0.259 112 M C 2.244 178.489 176.300 -0.091 0.000 1.068 112 M CA 1.829 57.083 55.300 -0.077 0.000 1.100 112 M CB -0.278 32.299 32.600 -0.037 0.000 1.351 112 M HN 0.213 nan 8.290 nan 0.000 0.404 113 L N -0.352 120.747 121.223 -0.206 0.000 2.068 113 L HA -0.103 4.240 4.340 0.006 0.000 0.204 113 L C 2.246 179.078 176.870 -0.063 0.000 1.076 113 L CA 1.788 56.498 54.840 -0.216 0.000 0.753 113 L CB -0.780 40.890 42.059 -0.649 0.000 0.910 113 L HN 0.298 nan 8.230 nan 0.000 0.439 114 C N -0.851 118.313 119.300 -0.228 0.000 2.419 114 C HA -0.120 4.344 4.460 0.006 0.000 0.281 114 C C 2.229 176.938 174.990 -0.469 0.000 1.336 114 C CA 0.446 59.250 59.018 -0.356 0.000 1.770 114 C CB -1.449 25.986 27.740 -0.509 0.000 1.929 114 C HN 0.593 nan 8.230 nan 0.000 0.509 115 Y N 0.024 120.142 120.300 -0.304 0.000 2.457 115 Y HA 0.230 4.784 4.550 0.007 0.000 0.263 115 Y C 1.085 176.909 175.900 -0.128 0.000 1.164 115 Y CA -0.024 57.935 58.100 -0.234 0.000 1.274 115 Y CB -0.350 37.958 38.460 -0.254 0.000 1.097 115 Y HN 0.226 nan 8.280 nan 0.000 0.523 116 N N 1.435 120.151 118.700 0.026 0.000 2.470 116 N HA 0.046 4.790 4.740 0.006 0.000 0.268 116 N C -2.074 173.473 175.510 0.061 0.000 1.136 116 N CA -1.796 51.283 53.050 0.048 0.000 0.961 116 N CB 1.524 40.045 38.487 0.056 0.000 1.067 116 N HN -0.035 nan 8.380 nan 0.000 0.468 117 P HA -0.017 nan 4.420 nan 0.000 0.220 117 P C 0.058 177.404 177.300 0.077 0.000 1.148 117 P CA 0.930 64.057 63.100 0.046 0.000 0.803 117 P CB 0.351 32.070 31.700 0.031 0.000 0.782 118 D N -2.006 118.438 120.400 0.073 0.000 2.323 118 D HA 0.015 4.659 4.640 0.006 0.000 0.239 118 D C 1.240 177.590 176.300 0.084 0.000 1.129 118 D CA -0.162 53.877 54.000 0.064 0.000 0.865 118 D CB -0.766 40.054 40.800 0.033 0.000 0.913 118 D HN 0.022 nan 8.370 nan 0.000 0.517 119 F N 2.138 122.073 119.950 -0.025 0.000 2.048 119 F HA -0.349 4.182 4.527 0.006 0.000 0.296 119 F C 2.042 177.839 175.800 -0.004 0.000 1.109 119 F CA 1.811 59.794 58.000 -0.029 0.000 1.214 119 F CB 0.091 39.075 39.000 -0.026 0.000 0.963 119 F HN -0.111 nan 8.300 nan 0.000 0.491 120 E N 0.486 120.654 120.200 -0.053 0.000 2.130 120 E HA -0.208 4.146 4.350 0.006 0.000 0.196 120 E C 2.105 178.596 176.600 -0.182 0.000 0.998 120 E CA 1.726 58.017 56.400 -0.181 0.000 0.806 120 E CB -0.319 29.385 29.700 0.008 0.000 0.738 120 E HN 0.541 nan 8.360 nan 0.000 0.459 121 K N -0.291 120.048 120.400 -0.101 0.000 2.323 121 K HA 0.068 4.392 4.320 0.006 0.000 0.197 121 K C 1.943 178.497 176.600 -0.078 0.000 1.043 121 K CA 0.223 56.467 56.287 -0.072 0.000 0.997 121 K CB 0.237 32.719 32.500 -0.030 0.000 0.807 121 K HN 0.055 nan 8.250 nan 0.000 0.497 122 Q N 1.181 120.919 119.800 -0.102 0.000 2.187 122 Q HA -0.079 4.265 4.340 0.006 0.000 0.199 122 Q C 1.896 177.841 176.000 -0.092 0.000 0.957 122 Q CA 0.879 56.637 55.803 -0.075 0.000 0.857 122 Q CB 0.025 28.730 28.738 -0.055 0.000 0.929 122 Q HN 0.250 nan 8.270 nan 0.000 0.453 123 K N 0.724 120.979 120.400 -0.242 0.000 2.052 123 K HA -0.203 4.121 4.320 0.006 0.000 0.215 123 K C -0.829 175.769 176.600 -0.004 0.000 1.053 123 K CA 1.948 58.115 56.287 -0.201 0.000 0.934 123 K CB -0.706 31.510 32.500 -0.473 0.000 0.717 123 K HN 0.086 nan 8.250 nan 0.000 0.450 124 P HA -0.181 nan 4.420 nan 0.000 0.216 124 P C 0.690 178.014 177.300 0.041 0.000 1.150 124 P CA 1.453 64.555 63.100 0.003 0.000 0.843 124 P CB -0.083 31.606 31.700 -0.019 0.000 0.787 125 E N -1.197 119.030 120.200 0.045 0.000 2.106 125 E HA -0.140 4.214 4.350 0.006 0.000 0.192 125 E C 1.991 178.652 176.600 0.103 0.000 0.984 125 E CA 0.780 57.214 56.400 0.057 0.000 0.806 125 E CB -1.122 28.606 29.700 0.047 0.000 0.750 125 E HN 0.309 nan 8.360 nan 0.000 0.458 126 F N 1.675 121.614 119.950 -0.018 0.000 2.113 126 F HA -0.096 4.435 4.527 0.006 0.000 0.297 126 F C 2.187 178.013 175.800 0.044 0.000 1.103 126 F CA 0.968 58.966 58.000 -0.003 0.000 1.248 126 F CB -0.193 38.780 39.000 -0.046 0.000 0.999 126 F HN -0.108 nan 8.300 nan 0.000 0.475 127 L N 0.158 121.507 121.223 0.210 0.000 2.081 127 L HA -0.308 4.035 4.340 0.006 0.000 0.212 127 L C 2.329 179.207 176.870 0.014 0.000 1.080 127 L CA 1.742 56.665 54.840 0.138 0.000 0.754 127 L CB -0.785 41.358 42.059 0.141 0.000 0.893 127 L HN 0.113 nan 8.230 nan 0.000 0.433 128 K N -0.460 119.940 120.400 -0.000 0.000 2.152 128 K HA -0.171 4.153 4.320 0.006 0.000 0.206 128 K C 2.049 178.614 176.600 -0.057 0.000 1.048 128 K CA 1.909 58.186 56.287 -0.017 0.000 0.933 128 K CB -0.268 32.227 32.500 -0.008 0.000 0.721 128 K HN 0.485 nan 8.250 nan 0.000 0.447 129 T N -1.473 112.999 114.554 -0.138 0.000 3.081 129 T HA 0.091 4.445 4.350 0.006 0.000 0.255 129 T C 1.745 176.323 174.700 -0.204 0.000 1.113 129 T CA 0.146 62.136 62.100 -0.185 0.000 1.082 129 T CB -0.243 68.471 68.868 -0.257 0.000 0.939 129 T HN 0.052 nan 8.240 nan 0.000 0.506 130 I N 2.068 122.523 120.570 -0.191 0.000 2.118 130 I HA -0.094 4.080 4.170 0.006 0.000 0.241 130 I C -0.501 175.595 176.117 -0.034 0.000 1.070 130 I CA 1.400 62.644 61.300 -0.095 0.000 1.327 130 I CB -1.475 36.559 38.000 0.055 0.000 1.034 130 I HN 0.239 nan 8.210 nan 0.000 0.405 131 P HA -0.220 nan 4.420 nan 0.000 0.216 131 P C 1.517 178.846 177.300 0.048 0.000 1.153 131 P CA 1.560 64.738 63.100 0.130 0.000 0.858 131 P CB -0.025 31.755 31.700 0.133 0.000 0.789 132 E N 0.070 120.256 120.200 -0.023 0.000 2.051 132 E HA -0.215 4.139 4.350 0.006 0.000 0.192 132 E C 1.801 178.316 176.600 -0.140 0.000 0.991 132 E CA 1.249 57.609 56.400 -0.066 0.000 0.799 132 E CB -0.165 29.490 29.700 -0.074 0.000 0.748 132 E HN 0.141 nan 8.360 nan 0.000 0.449 133 K N -0.186 120.112 120.400 -0.169 0.000 2.063 133 K HA -0.164 4.160 4.320 0.006 0.000 0.208 133 K C 2.184 178.663 176.600 -0.201 0.000 1.048 133 K CA 1.708 57.868 56.287 -0.212 0.000 0.928 133 K CB -0.101 32.239 32.500 -0.266 0.000 0.713 133 K HN 0.225 nan 8.250 nan 0.000 0.442 134 M N 0.923 120.361 119.600 -0.269 0.000 2.200 134 M HA -0.099 4.385 4.480 0.006 0.000 0.265 134 M C 2.178 178.016 176.300 -0.769 0.000 1.066 134 M CA 1.419 56.448 55.300 -0.451 0.000 1.127 134 M CB -0.689 31.576 32.600 -0.558 0.000 1.379 134 M HN 0.087 nan 8.290 nan 0.000 0.420 135 K N 1.016 120.988 120.400 -0.713 0.000 2.063 135 K HA -0.128 4.195 4.320 0.006 0.000 0.208 135 K C 1.940 178.397 176.600 -0.238 0.000 1.048 135 K CA 1.222 57.239 56.287 -0.450 0.000 0.928 135 K CB -0.118 32.354 32.500 -0.048 0.000 0.713 135 K HN 0.266 nan 8.250 nan 0.000 0.442 136 L N -0.193 120.891 121.223 -0.231 0.000 2.093 136 L HA -0.173 4.171 4.340 0.006 0.000 0.208 136 L C 2.240 178.984 176.870 -0.209 0.000 1.085 136 L CA 1.170 55.877 54.840 -0.222 0.000 0.755 136 L CB -0.470 41.388 42.059 -0.335 0.000 0.904 136 L HN 0.227 nan 8.230 nan 0.000 0.435 137 Y N -0.728 119.485 120.300 -0.146 0.000 2.200 137 Y HA -0.248 4.306 4.550 0.007 0.000 0.290 137 Y C 3.095 179.022 175.900 0.045 0.000 1.137 137 Y CA 1.709 59.802 58.100 -0.012 0.000 1.163 137 Y CB -0.550 37.864 38.460 -0.076 0.000 0.988 137 Y HN 0.110 nan 8.280 nan 0.000 0.518 138 S N 0.042 115.752 115.700 0.018 0.000 2.353 138 S HA -0.236 4.238 4.470 0.006 0.000 0.222 138 S C 1.878 176.504 174.600 0.043 0.000 1.035 138 S CA 1.847 60.051 58.200 0.006 0.000 1.025 138 S CB -0.280 62.893 63.200 -0.045 0.000 0.902 138 S HN 0.555 nan 8.310 nan 0.000 0.440 139 E N -0.592 119.632 120.200 0.040 0.000 2.150 139 E HA -0.097 4.257 4.350 0.006 0.000 0.193 139 E C 1.742 178.386 176.600 0.073 0.000 0.985 139 E CA 1.034 57.462 56.400 0.048 0.000 0.814 139 E CB -0.245 29.479 29.700 0.040 0.000 0.752 139 E HN 0.636 nan 8.360 nan 0.000 0.466 140 F N 1.384 121.310 119.950 -0.040 0.000 2.102 140 F HA -0.171 4.359 4.527 0.005 0.000 0.298 140 F C 2.079 177.855 175.800 -0.041 0.000 1.105 140 F CA 1.017 59.007 58.000 -0.017 0.000 1.239 140 F CB -0.228 38.783 39.000 0.018 0.000 0.991 140 F HN -0.011 nan 8.300 nan 0.000 0.474 141 L N 0.277 121.445 121.223 -0.090 0.000 2.056 141 L HA 0.156 4.500 4.340 0.006 0.000 0.207 141 L C 1.779 178.458 176.870 -0.319 0.000 1.078 141 L CA 1.556 56.138 54.840 -0.430 0.000 0.749 141 L CB -1.246 40.439 42.059 -0.625 0.000 0.901 141 L HN 0.475 nan 8.230 nan 0.000 0.433 142 G N -0.349 108.341 108.800 -0.183 0.000 2.611 142 G HA2 -0.411 3.553 3.960 0.006 0.000 0.301 142 G HA3 -0.411 3.553 3.960 0.006 0.000 0.301 142 G C 0.906 175.721 174.900 -0.141 0.000 1.233 142 G CA 0.517 45.539 45.100 -0.131 0.000 0.993 142 G HN 0.308 nan 8.290 nan 0.000 0.553 143 K N 1.320 121.642 120.400 -0.129 0.000 2.404 143 K HA 0.123 4.447 4.320 0.006 0.000 0.194 143 K C 1.411 177.924 176.600 -0.146 0.000 1.023 143 K CA -0.010 56.206 56.287 -0.117 0.000 1.094 143 K CB 0.281 32.730 32.500 -0.084 0.000 0.841 143 K HN 0.416 nan 8.250 nan 0.000 0.523 144 R N 1.343 121.730 120.500 -0.188 0.000 2.641 144 R HA 0.015 4.359 4.340 0.006 0.000 0.269 144 R C -1.346 174.803 176.300 -0.251 0.000 1.074 144 R CA -1.069 54.918 56.100 -0.187 0.000 1.133 144 R CB 0.196 30.375 30.300 -0.201 0.000 1.029 144 R HN -0.076 nan 8.270 nan 0.000 0.488 145 P HA -0.073 nan 4.420 nan 0.000 0.221 145 P C -0.654 176.190 177.300 -0.760 0.000 1.155 145 P CA 1.081 63.844 63.100 -0.562 0.000 0.812 145 P CB 0.352 31.681 31.700 -0.618 0.000 0.801 146 W N -2.532 118.769 121.300 0.001 0.000 2.975 146 W HA 0.426 5.090 4.660 0.006 0.000 0.342 146 W C 0.925 177.368 176.519 -0.126 0.000 1.168 146 W CA -0.944 56.439 57.345 0.063 0.000 1.141 146 W CB 0.190 29.744 29.460 0.156 0.000 1.445 146 W HN -0.336 nan 8.180 nan 0.000 0.560 147 F N 1.062 121.186 119.950 0.289 0.000 2.186 147 F HA -0.122 4.409 4.527 0.006 0.000 0.299 147 F C 2.196 178.050 175.800 0.091 0.000 1.090 147 F CA 2.091 60.157 58.000 0.110 0.000 1.307 147 F CB -0.499 38.572 39.000 0.119 0.000 1.019 147 F HN 0.497 nan 8.300 nan 0.000 0.489 148 A N -0.922 122.063 122.820 0.274 0.000 2.132 148 A HA 0.541 4.865 4.320 0.006 0.000 0.213 148 A C 1.438 179.079 177.584 0.095 0.000 1.154 148 A CA 1.053 53.193 52.037 0.171 0.000 0.753 148 A CB -0.592 18.499 19.000 0.152 0.000 0.826 148 A HN 0.465 nan 8.150 nan 0.000 0.469 149 G N -1.121 107.745 108.800 0.109 0.000 2.480 149 G HA2 -0.001 3.963 3.960 0.006 0.000 0.109 149 G HA3 -0.001 3.963 3.960 0.006 0.000 0.109 149 G C -0.482 174.511 174.900 0.155 0.000 1.172 149 G CA 0.279 45.423 45.100 0.074 0.000 1.091 149 G HN -0.077 nan 8.290 nan 0.000 0.464 150 D N 1.056 121.547 120.400 0.152 0.000 2.355 150 D HA 0.163 4.807 4.640 0.006 0.000 0.218 150 D C 0.331 176.830 176.300 0.333 0.000 1.004 150 D CA 0.976 55.102 54.000 0.210 0.000 0.880 150 D CB 0.324 41.196 40.800 0.121 0.000 0.911 150 D HN 0.180 nan 8.370 nan 0.000 0.528 151 K N -0.251 120.305 120.400 0.260 0.000 2.375 151 K HA 0.368 4.692 4.320 0.006 0.000 0.249 151 K C -0.566 175.956 176.600 -0.131 0.000 0.942 151 K CA -0.736 55.618 56.287 0.111 0.000 0.806 151 K CB 3.000 35.540 32.500 0.067 0.000 1.227 151 K HN -0.314 nan 8.250 nan 0.000 0.430 152 V N 1.879 121.426 119.914 -0.612 0.000 2.872 152 V HA 0.143 4.267 4.120 0.006 0.000 0.307 152 V C 0.476 176.473 176.094 -0.162 0.000 1.072 152 V CA 0.193 62.049 62.300 -0.741 0.000 1.148 152 V CB 0.542 31.761 31.823 -1.007 0.000 0.954 152 V HN 1.025 nan 8.190 nan 0.000 0.490 153 T N 0.747 115.297 114.554 -0.006 0.000 2.864 153 T HA 0.457 4.811 4.350 0.006 0.000 0.289 153 T C 0.522 175.349 174.700 0.212 0.000 1.082 153 T CA -0.101 62.066 62.100 0.111 0.000 1.009 153 T CB 1.242 70.160 68.868 0.084 0.000 1.234 153 T HN 0.612 nan 8.240 nan 0.000 0.526 154 Y N 1.096 121.473 120.300 0.129 0.000 2.333 154 Y HA 0.020 4.573 4.550 0.005 0.000 0.290 154 Y C 2.088 178.156 175.900 0.281 0.000 1.144 154 Y CA 1.181 59.346 58.100 0.107 0.000 1.228 154 Y CB -1.509 36.922 38.460 -0.047 0.000 0.985 154 Y HN 0.414 nan 8.280 nan 0.000 0.542 155 V N -1.473 118.145 119.914 -0.494 0.000 2.626 155 V HA -0.195 3.929 4.120 0.006 0.000 0.252 155 V C 1.749 177.869 176.094 0.043 0.000 1.067 155 V CA 1.875 63.980 62.300 -0.326 0.000 1.081 155 V CB -0.617 30.979 31.823 -0.379 0.000 0.686 155 V HN 0.360 nan 8.190 nan 0.000 0.468 156 D N 0.621 121.166 120.400 0.242 0.000 2.182 156 D HA -0.151 4.492 4.640 0.006 0.000 0.201 156 D C 1.925 178.298 176.300 0.123 0.000 0.986 156 D CA 1.659 55.896 54.000 0.394 0.000 0.847 156 D CB -0.226 40.877 40.800 0.505 0.000 0.942 156 D HN 0.573 nan 8.370 nan 0.000 0.467 157 F N 0.971 120.968 119.950 0.077 0.000 2.146 157 F HA -0.059 4.471 4.527 0.006 0.000 0.298 157 F C 2.501 178.310 175.800 0.014 0.000 1.096 157 F CA 0.515 58.527 58.000 0.019 0.000 1.275 157 F CB -0.680 38.383 39.000 0.105 0.000 1.008 157 F HN -0.091 nan 8.300 nan 0.000 0.480 158 L N -0.623 120.713 121.223 0.188 0.000 2.027 158 L HA -0.156 4.188 4.340 0.006 0.000 0.206 158 L C 2.724 179.573 176.870 -0.036 0.000 1.074 158 L CA 1.160 56.046 54.840 0.077 0.000 0.745 158 L CB -1.040 41.047 42.059 0.046 0.000 0.898 158 L HN 0.131 nan 8.230 nan 0.000 0.433 159 A N -0.629 122.114 122.820 -0.129 0.000 1.902 159 A HA -0.286 4.038 4.320 0.006 0.000 0.217 159 A C 2.200 179.714 177.584 -0.116 0.000 1.181 159 A CA 1.582 53.414 52.037 -0.341 0.000 0.623 159 A CB -0.912 17.601 19.000 -0.810 0.000 0.818 159 A HN 0.481 nan 8.150 nan 0.000 0.443 160 Y N 1.125 121.386 120.300 -0.064 0.000 2.097 160 Y HA -0.283 4.270 4.550 0.006 0.000 0.282 160 Y C 2.070 177.923 175.900 -0.077 0.000 1.152 160 Y CA 2.288 60.311 58.100 -0.129 0.000 1.136 160 Y CB -0.630 37.262 38.460 -0.946 0.000 0.975 160 Y HN 0.439 nan 8.280 nan 0.000 0.498 161 D N 0.107 120.453 120.400 -0.090 0.000 2.103 161 D HA -0.249 4.395 4.640 0.006 0.000 0.190 161 D C 2.043 178.278 176.300 -0.109 0.000 0.997 161 D CA 2.006 55.974 54.000 -0.053 0.000 0.833 161 D CB -0.513 40.377 40.800 0.151 0.000 0.961 161 D HN 0.388 nan 8.370 nan 0.000 0.447 162 I N 0.022 120.546 120.570 -0.076 0.000 2.394 162 I HA -0.089 4.085 4.170 0.006 0.000 0.251 162 I C 2.066 178.179 176.117 -0.007 0.000 1.136 162 I CA 0.831 62.128 61.300 -0.004 0.000 1.425 162 I CB -0.263 37.716 38.000 -0.035 0.000 1.079 162 I HN 0.170 nan 8.210 nan 0.000 0.425 163 L N -0.393 120.722 121.223 -0.180 0.000 2.072 163 L HA -0.187 4.156 4.340 0.006 0.000 0.205 163 L C 2.209 179.074 176.870 -0.008 0.000 1.079 163 L CA 1.665 56.424 54.840 -0.136 0.000 0.752 163 L CB -0.722 41.242 42.059 -0.157 0.000 0.906 163 L HN 0.221 nan 8.230 nan 0.000 0.436 164 D N -0.188 120.118 120.400 -0.157 0.000 2.092 164 D HA -0.238 4.405 4.640 0.006 0.000 0.193 164 D C 2.241 178.584 176.300 0.072 0.000 0.994 164 D CA 1.510 55.444 54.000 -0.111 0.000 0.828 164 D CB 0.054 40.576 40.800 -0.465 0.000 0.963 164 D HN 0.229 nan 8.370 nan 0.000 0.450 165 Q N -1.216 118.618 119.800 0.056 0.000 2.077 165 Q HA -0.231 4.113 4.340 0.006 0.000 0.206 165 Q C 2.239 178.363 176.000 0.206 0.000 0.989 165 Q CA 1.563 57.443 55.803 0.128 0.000 0.853 165 Q CB -0.354 28.435 28.738 0.084 0.000 0.907 165 Q HN 0.510 nan 8.270 nan 0.000 0.418 166 Y N -0.577 119.803 120.300 0.133 0.000 2.293 166 Y HA -0.208 4.346 4.550 0.006 0.000 0.291 166 Y C 2.288 178.352 175.900 0.274 0.000 1.137 166 Y CA 1.507 59.719 58.100 0.187 0.000 1.202 166 Y CB -0.226 38.298 38.460 0.106 0.000 0.990 166 Y HN 0.331 nan 8.280 nan 0.000 0.537 167 H N -0.541 118.681 119.070 0.254 0.000 2.428 167 H HA -0.090 4.470 4.556 0.006 0.000 0.296 167 H C 2.012 177.454 175.328 0.192 0.000 1.062 167 H CA 1.268 57.433 56.048 0.195 0.000 1.350 167 H CB 0.024 29.871 29.762 0.141 0.000 1.403 167 H HN 0.318 nan 8.280 nan 0.000 0.533 168 I N -0.002 120.686 120.570 0.196 0.000 2.315 168 I HA -0.251 3.922 4.170 0.006 0.000 0.248 168 I C 2.254 178.547 176.117 0.293 0.000 1.117 168 I CA 0.820 62.235 61.300 0.191 0.000 1.404 168 I CB -0.334 37.812 38.000 0.243 0.000 1.071 168 I HN 0.180 nan 8.210 nan 0.000 0.419 169 F N 1.523 121.549 119.950 0.126 0.000 2.113 169 F HA -0.131 4.400 4.527 0.007 0.000 0.297 169 F C 1.323 177.100 175.800 -0.039 0.000 1.103 169 F CA 1.204 59.110 58.000 -0.157 0.000 1.248 169 F CB 0.340 39.055 39.000 -0.476 0.000 0.999 169 F HN -0.067 nan 8.300 nan 0.000 0.475 170 E N 0.181 120.492 120.200 0.184 0.000 2.761 170 E HA 0.263 4.616 4.350 0.006 0.000 0.266 170 E C -2.117 174.581 176.600 0.162 0.000 1.097 170 E CA -2.871 53.606 56.400 0.128 0.000 0.773 170 E CB 0.772 30.617 29.700 0.242 0.000 1.453 170 E HN -0.056 nan 8.360 nan 0.000 0.388 171 P HA -0.173 nan 4.420 nan 0.000 0.220 171 P C 0.214 177.622 177.300 0.180 0.000 1.144 171 P CA 1.131 64.224 63.100 -0.012 0.000 0.800 171 P CB 0.298 31.938 31.700 -0.101 0.000 0.772 172 K N -0.597 119.900 120.400 0.162 0.000 2.417 172 K HA 0.051 4.375 4.320 0.006 0.000 0.196 172 K C 1.836 178.555 176.600 0.200 0.000 1.023 172 K CA 0.324 56.711 56.287 0.166 0.000 1.122 172 K CB -0.578 31.980 32.500 0.098 0.000 0.850 172 K HN 0.279 nan 8.250 nan 0.000 0.521 173 C N -0.465 118.998 119.300 0.272 0.000 2.472 173 C HA 0.107 4.571 4.460 0.006 0.000 0.278 173 C C 1.417 176.591 174.990 0.308 0.000 1.447 173 C CA -0.073 59.111 59.018 0.277 0.000 1.773 173 C CB -0.659 27.259 27.740 0.295 0.000 1.793 173 C HN 0.219 nan 8.230 nan 0.000 0.544 174 L N 0.888 122.258 121.223 0.245 0.000 2.693 174 L HA 0.256 4.600 4.340 0.006 0.000 0.235 174 L C 1.745 178.701 176.870 0.144 0.000 1.127 174 L CA 0.948 55.923 54.840 0.226 0.000 0.914 174 L CB -0.549 41.502 42.059 -0.012 0.000 1.193 174 L HN 0.184 nan 8.230 nan 0.000 0.502 175 D N 0.688 121.141 120.400 0.088 0.000 2.123 175 D HA -0.163 4.481 4.640 0.006 0.000 0.196 175 D C 2.120 178.349 176.300 -0.119 0.000 0.992 175 D CA 1.565 55.569 54.000 0.005 0.000 0.833 175 D CB 0.110 40.922 40.800 0.020 0.000 0.954 175 D HN 0.283 nan 8.370 nan 0.000 0.455 176 A N -0.298 122.340 122.820 -0.303 0.000 2.168 176 A HA -0.024 4.300 4.320 0.006 0.000 0.215 176 A C 0.290 177.345 177.584 -0.881 0.000 1.152 176 A CA 0.387 52.019 52.037 -0.675 0.000 0.716 176 A CB -0.392 18.016 19.000 -0.988 0.000 0.794 176 A HN 0.131 nan 8.150 nan 0.000 0.465 177 F N -0.946 119.011 119.950 0.013 0.000 2.564 177 F HA 0.353 4.884 4.527 0.007 0.000 0.361 177 F C -1.954 173.849 175.800 0.006 0.000 1.161 177 F CA -2.506 55.500 58.000 0.011 0.000 1.198 177 F CB 1.118 40.130 39.000 0.021 0.000 1.424 177 F HN -0.046 nan 8.300 nan 0.000 0.517 178 P HA -0.235 nan 4.420 nan 0.000 0.216 178 P C 1.489 178.832 177.300 0.070 0.000 1.154 178 P CA 1.642 64.776 63.100 0.057 0.000 0.865 178 P CB 0.172 31.885 31.700 0.022 0.000 0.789 179 N N 0.131 118.879 118.700 0.080 0.000 2.244 179 N HA -0.131 4.612 4.740 0.006 0.000 0.183 179 N C 1.687 177.247 175.510 0.083 0.000 1.016 179 N CA 1.265 54.342 53.050 0.044 0.000 0.866 179 N CB -1.396 37.093 38.487 0.003 0.000 0.980 179 N HN 0.223 nan 8.380 nan 0.000 0.430 180 L N 0.123 121.423 121.223 0.128 0.000 2.109 180 L HA 0.020 4.364 4.340 0.006 0.000 0.207 180 L C 2.501 179.473 176.870 0.170 0.000 1.086 180 L CA 0.980 55.915 54.840 0.158 0.000 0.760 180 L CB -0.289 41.847 42.059 0.127 0.000 0.910 180 L HN 0.132 nan 8.230 nan 0.000 0.437 181 K N 0.025 120.488 120.400 0.105 0.000 2.057 181 K HA -0.162 4.161 4.320 0.006 0.000 0.206 181 K C 1.663 178.311 176.600 0.079 0.000 1.050 181 K CA 1.417 57.739 56.287 0.058 0.000 0.935 181 K CB -0.174 32.345 32.500 0.033 0.000 0.715 181 K HN 0.231 nan 8.250 nan 0.000 0.439 182 D N 0.604 121.047 120.400 0.071 0.000 2.123 182 D HA -0.181 4.463 4.640 0.006 0.000 0.196 182 D C 1.598 177.922 176.300 0.039 0.000 0.992 182 D CA 0.941 54.962 54.000 0.035 0.000 0.833 182 D CB -0.296 40.506 40.800 0.003 0.000 0.954 182 D HN 0.102 nan 8.370 nan 0.000 0.455 183 F N 1.197 121.123 119.950 -0.040 0.000 2.102 183 F HA -0.111 4.420 4.527 0.007 0.000 0.298 183 F C 2.075 177.949 175.800 0.123 0.000 1.105 183 F CA 1.131 59.113 58.000 -0.030 0.000 1.239 183 F CB -0.358 38.641 39.000 -0.000 0.000 0.991 183 F HN -0.109 nan 8.300 nan 0.000 0.474 184 L N 0.127 121.412 121.223 0.103 0.000 2.042 184 L HA -0.238 4.106 4.340 0.006 0.000 0.210 184 L C 2.825 179.764 176.870 0.115 0.000 1.076 184 L CA 1.283 56.212 54.840 0.149 0.000 0.749 184 L CB -1.298 40.895 42.059 0.224 0.000 0.893 184 L HN 0.303 nan 8.230 nan 0.000 0.432 185 A N -0.108 122.748 122.820 0.060 0.000 1.902 185 A HA -0.236 4.088 4.320 0.006 0.000 0.217 185 A C 2.441 180.017 177.584 -0.012 0.000 1.181 185 A CA 1.666 53.727 52.037 0.040 0.000 0.623 185 A CB -0.555 18.464 19.000 0.032 0.000 0.818 185 A HN 0.328 nan 8.150 nan 0.000 0.443 186 R N -1.768 118.682 120.500 -0.082 0.000 2.073 186 R HA -0.157 4.187 4.340 0.006 0.000 0.234 186 R C 1.984 178.265 176.300 -0.031 0.000 1.134 186 R CA 1.868 57.898 56.100 -0.117 0.000 0.952 186 R CB -0.436 29.676 30.300 -0.314 0.000 0.850 186 R HN 0.515 nan 8.270 nan 0.000 0.433 187 F N 1.674 121.472 119.950 -0.254 0.000 2.102 187 F HA -0.138 4.393 4.527 0.006 0.000 0.298 187 F C 1.953 177.579 175.800 -0.291 0.000 1.105 187 F CA 1.717 59.542 58.000 -0.291 0.000 1.239 187 F CB -0.021 38.608 39.000 -0.619 0.000 0.991 187 F HN 0.073 nan 8.300 nan 0.000 0.474 188 E N -0.362 119.786 120.200 -0.088 0.000 2.268 188 E HA -0.130 4.224 4.350 0.006 0.000 0.195 188 E C 2.366 178.897 176.600 -0.114 0.000 0.995 188 E CA 0.700 57.047 56.400 -0.087 0.000 0.836 188 E CB -0.510 29.235 29.700 0.075 0.000 0.763 188 E HN 0.587 nan 8.360 nan 0.000 0.491 189 G N 1.224 109.968 108.800 -0.093 0.000 2.448 189 G HA2 -0.110 3.854 3.960 0.006 0.000 0.218 189 G HA3 -0.110 3.854 3.960 0.006 0.000 0.218 189 G C 0.783 175.639 174.900 -0.074 0.000 1.135 189 G CA -0.075 44.988 45.100 -0.061 0.000 0.784 189 G HN 0.054 nan 8.290 nan 0.000 0.543 190 L N 0.867 122.007 121.223 -0.137 0.000 2.540 190 L HA 0.055 4.399 4.340 0.006 0.000 0.276 190 L C 1.904 178.724 176.870 -0.083 0.000 1.212 190 L CA -0.321 54.457 54.840 -0.104 0.000 0.893 190 L CB 0.615 42.557 42.059 -0.196 0.000 1.138 190 L HN 0.130 nan 8.230 nan 0.000 0.491 191 K N 2.875 123.248 120.400 -0.045 0.000 2.034 191 K HA -0.245 4.079 4.320 0.006 0.000 0.214 191 K C 1.691 178.265 176.600 -0.043 0.000 1.051 191 K CA 2.023 58.283 56.287 -0.044 0.000 0.931 191 K CB 0.134 32.607 32.500 -0.045 0.000 0.715 191 K HN 0.447 nan 8.250 nan 0.000 0.446 192 K N 0.322 120.692 120.400 -0.049 0.000 2.211 192 K HA -0.020 4.304 4.320 0.006 0.000 0.203 192 K C 1.911 178.530 176.600 0.032 0.000 1.050 192 K CA 0.750 57.020 56.287 -0.027 0.000 0.945 192 K CB 0.021 32.472 32.500 -0.082 0.000 0.732 192 K HN 0.189 nan 8.250 nan 0.000 0.451 193 I N -0.058 120.507 120.570 -0.009 0.000 2.233 193 I HA -0.155 4.018 4.170 0.006 0.000 0.243 193 I C 2.260 178.365 176.117 -0.020 0.000 1.093 193 I CA 1.204 62.483 61.300 -0.035 0.000 1.380 193 I CB -1.282 36.513 38.000 -0.341 0.000 1.067 193 I HN 0.124 nan 8.210 nan 0.000 0.413 194 S N 0.923 116.585 115.700 -0.063 0.000 2.368 194 S HA -0.152 4.322 4.470 0.006 0.000 0.225 194 S C 2.261 176.835 174.600 -0.044 0.000 1.030 194 S CA 1.561 59.724 58.200 -0.062 0.000 0.999 194 S CB -0.171 62.996 63.200 -0.054 0.000 0.844 194 S HN 0.453 nan 8.310 nan 0.000 0.459 195 A N 0.302 123.120 122.820 -0.003 0.000 1.877 195 A HA -0.083 4.240 4.320 0.006 0.000 0.216 195 A C 2.079 179.706 177.584 0.071 0.000 1.186 195 A CA 1.814 53.865 52.037 0.023 0.000 0.620 195 A CB -1.298 17.720 19.000 0.031 0.000 0.822 195 A HN 0.751 nan 8.150 nan 0.000 0.443 196 Y N 0.187 120.467 120.300 -0.033 0.000 2.181 196 Y HA -0.153 4.401 4.550 0.007 0.000 0.288 196 Y C 2.246 178.101 175.900 -0.074 0.000 1.146 196 Y CA 1.793 59.900 58.100 0.011 0.000 1.164 196 Y CB -0.462 38.043 38.460 0.075 0.000 0.982 196 Y HN 0.292 nan 8.280 nan 0.000 0.515 197 M N -0.283 119.103 119.600 -0.355 0.000 2.346 197 M HA -0.229 4.255 4.480 0.006 0.000 0.263 197 M C 1.444 177.397 176.300 -0.579 0.000 1.064 197 M CA 1.761 56.523 55.300 -0.896 0.000 1.083 197 M CB -0.150 32.060 32.600 -0.651 0.000 1.399 197 M HN 0.123 nan 8.290 nan 0.000 0.435 198 K N -0.408 119.834 120.400 -0.263 0.000 2.358 198 K HA 0.085 4.408 4.320 0.006 0.000 0.197 198 K C 0.747 177.311 176.600 -0.060 0.000 1.025 198 K CA -0.131 56.081 56.287 -0.126 0.000 1.104 198 K CB 0.439 32.897 32.500 -0.071 0.000 0.855 198 K HN 0.263 nan 8.250 nan 0.000 0.531 199 S N -0.306 115.361 115.700 -0.055 0.000 2.681 199 S HA 0.075 4.549 4.470 0.006 0.000 0.270 199 S C 1.334 175.956 174.600 0.037 0.000 1.209 199 S CA -0.302 57.912 58.200 0.024 0.000 0.988 199 S CB 1.545 64.814 63.200 0.115 0.000 1.006 199 S HN 0.143 nan 8.310 nan 0.000 0.558 200 S N 0.490 116.224 115.700 0.056 0.000 2.453 200 S HA -0.016 4.458 4.470 0.006 0.000 0.231 200 S C 1.582 176.228 174.600 0.077 0.000 1.005 200 S CA 0.194 58.427 58.200 0.056 0.000 0.949 200 S CB -0.490 62.736 63.200 0.045 0.000 0.774 200 S HN 0.755 nan 8.310 nan 0.000 0.510 201 R N -0.501 120.068 120.500 0.116 0.000 2.236 201 R HA 0.176 4.520 4.340 0.006 0.000 0.208 201 R C 0.039 176.421 176.300 0.136 0.000 1.036 201 R CA 0.177 56.388 56.100 0.183 0.000 1.001 201 R CB -0.239 30.275 30.300 0.357 0.000 0.896 201 R HN 0.483 nan 8.270 nan 0.000 0.464 202 Y N 1.399 121.576 120.300 -0.204 0.000 2.632 202 Y HA 0.093 4.647 4.550 0.006 0.000 0.329 202 Y C -0.482 175.377 175.900 -0.068 0.000 1.174 202 Y CA -0.353 57.545 58.100 -0.336 0.000 1.469 202 Y CB 0.464 38.673 38.460 -0.418 0.000 1.242 202 Y HN -0.108 nan 8.280 nan 0.000 0.540 203 L N 6.230 127.187 121.223 -0.444 0.000 2.492 203 L HA 0.303 4.647 4.340 0.006 0.000 0.258 203 L C 0.329 176.877 176.870 -0.536 0.000 1.028 203 L CA 0.309 54.948 54.840 -0.336 0.000 0.900 203 L CB 1.081 43.095 42.059 -0.076 0.000 1.191 203 L HN 0.756 nan 8.230 nan 0.000 0.459 204 S N 1.608 116.921 115.700 -0.645 0.000 2.388 204 S HA 0.146 4.620 4.470 0.006 0.000 0.223 204 S C 0.742 175.130 174.600 -0.353 0.000 1.034 204 S CA 1.098 58.973 58.200 -0.542 0.000 0.963 204 S CB 0.061 63.098 63.200 -0.271 0.000 0.827 204 S HN 0.792 nan 8.310 nan 0.000 0.481 205 T N 0.199 114.598 114.554 -0.259 0.000 2.883 205 T HA 0.645 4.999 4.350 0.006 0.000 0.301 205 T C -3.242 171.348 174.700 -0.184 0.000 1.158 205 T CA -1.711 60.246 62.100 -0.238 0.000 1.007 205 T CB 1.483 70.209 68.868 -0.235 0.000 1.186 205 T HN -0.006 nan 8.240 nan 0.000 0.499 206 P HA 0.423 nan 4.420 nan 0.000 0.274 206 P C 0.515 177.652 177.300 -0.271 0.000 1.237 206 P CA -0.622 62.332 63.100 -0.242 0.000 0.793 206 P CB 1.106 32.694 31.700 -0.188 0.000 0.977 207 I N -0.513 119.812 120.570 -0.409 0.000 2.339 207 I HA -0.043 4.131 4.170 0.006 0.000 0.245 207 I C 0.850 176.626 176.117 -0.568 0.000 1.096 207 I CA 1.021 61.977 61.300 -0.573 0.000 1.408 207 I CB -0.173 37.328 38.000 -0.832 0.000 1.092 207 I HN 0.154 nan 8.210 nan 0.000 0.423 208 F N 0.432 120.336 119.950 -0.076 0.000 2.518 208 F HA 0.324 4.855 4.527 0.006 0.000 0.338 208 F C 1.064 176.814 175.800 -0.083 0.000 1.065 208 F CA -1.333 56.655 58.000 -0.020 0.000 1.012 208 F CB 0.621 39.604 39.000 -0.028 0.000 1.297 208 F HN -0.144 nan 8.300 nan 0.000 0.489 209 S N -0.130 115.679 115.700 0.183 0.000 2.634 209 S HA 0.231 4.705 4.470 0.006 0.000 0.261 209 S C 0.765 175.318 174.600 -0.078 0.000 1.271 209 S CA -0.664 57.509 58.200 -0.045 0.000 0.985 209 S CB 0.638 63.734 63.200 -0.172 0.000 0.968 209 S HN 0.623 nan 8.310 nan 0.000 0.568 210 K N -0.202 120.145 120.400 -0.089 0.000 2.360 210 K HA 0.010 4.333 4.320 0.006 0.000 0.201 210 K C 1.382 177.924 176.600 -0.096 0.000 1.046 210 K CA 0.671 56.945 56.287 -0.021 0.000 0.940 210 K CB -0.419 32.166 32.500 0.142 0.000 0.748 210 K HN 0.416 nan 8.250 nan 0.000 0.465 211 L N 0.458 121.483 121.223 -0.329 0.000 2.395 211 L HA 0.069 4.413 4.340 0.006 0.000 0.218 211 L C 1.211 177.815 176.870 -0.443 0.000 1.130 211 L CA 0.484 55.030 54.840 -0.490 0.000 0.826 211 L CB -1.261 40.554 42.059 -0.405 0.000 0.941 211 L HN 0.053 nan 8.230 nan 0.000 0.451 212 A N -0.351 122.090 122.820 -0.632 0.000 2.346 212 A HA 0.145 4.469 4.320 0.006 0.000 0.252 212 A C 1.170 178.424 177.584 -0.550 0.000 1.089 212 A CA -0.199 51.230 52.037 -1.013 0.000 0.797 212 A CB 0.398 18.842 19.000 -0.928 0.000 1.047 212 A HN 0.256 nan 8.150 nan 0.000 0.494 213 Q N -1.238 118.206 119.800 -0.593 0.000 2.398 213 Q HA 0.043 4.387 4.340 0.006 0.000 0.204 213 Q C -0.589 175.102 176.000 -0.514 0.000 0.932 213 Q CA 0.512 56.015 55.803 -0.500 0.000 0.916 213 Q CB 0.351 28.736 28.738 -0.587 0.000 1.024 213 Q HN 0.708 nan 8.270 nan 0.000 0.504 214 W N -0.193 120.710 121.300 -0.661 0.000 3.022 214 W HA 0.349 5.013 4.660 0.006 0.000 0.335 214 W C -0.120 176.333 176.519 -0.109 0.000 1.133 214 W CA -0.576 56.530 57.345 -0.398 0.000 1.219 214 W CB 1.378 30.562 29.460 -0.460 0.000 1.409 214 W HN -0.122 nan 8.180 nan 0.000 0.507 215 S N 3.709 118.792 115.700 -1.029 0.000 3.524 215 S HA -0.300 4.174 4.470 0.006 0.000 0.377 215 S C 0.306 174.672 174.600 -0.390 0.000 0.949 215 S CA 1.563 59.207 58.200 -0.927 0.000 1.264 215 S CB -1.388 60.968 63.200 -1.407 0.000 0.918 215 S HN 0.760 nan 8.310 nan 0.000 0.517 216 N N 0.470 118.993 118.700 -0.295 0.000 2.200 216 N HA 0.239 4.983 4.740 0.006 0.000 0.224 216 N C -0.279 175.147 175.510 -0.139 0.000 1.179 216 N CA 0.092 53.036 53.050 -0.176 0.000 0.877 216 N CB 0.316 38.692 38.487 -0.185 0.000 1.072 216 N HN 0.868 nan 8.380 nan 0.000 0.519 217 K N 0.000 120.302 120.400 -0.164 0.000 2.780 217 K HA 0.000 4.324 4.320 0.006 0.000 0.191 217 K CA 0.000 56.217 56.287 -0.117 0.000 0.838 217 K CB 0.000 32.442 32.500 -0.096 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543