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 2ns7_1_C DATA FIRST_RESID 7 DATA SEQUENCE SKVINSALEL LNEVGIEGLT TRKLAQKLGV EQPTLYWHVK NKRALLDALA DATA SEQUENCE IEMLDRHHTH FSPLEGESWQ DFLRNNAKSF RNALLSHRDG AKVHLGTRPT DATA SEQUENCE EKQYETLENQ LAFLTQQGFS LENALYALSA VGHFTLGSVL EDQEHQVAKX DATA SEQUENCE XXXXXTTDSM PPLLRQAIEL FDHQGAEPAF LHGLESLIRG FEVQLT 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.576 174.600 -0.040 0.000 1.055 7 S CA 0.000 58.200 58.200 0.001 0.000 1.107 7 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 8 K N 1.374 121.738 120.400 -0.060 0.000 2.469 8 K HA 0.321 4.641 4.320 -0.001 0.000 0.201 8 K C 0.870 177.428 176.600 -0.069 0.000 1.028 8 K CA 0.076 56.334 56.287 -0.047 0.000 1.170 8 K CB -0.043 32.442 32.500 -0.026 0.000 0.874 8 K HN 0.333 nan 8.250 nan 0.000 0.507 9 V N 1.430 121.273 119.914 -0.118 0.000 2.358 9 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 9 V C 2.285 178.340 176.094 -0.065 0.000 1.047 9 V CA 1.216 63.445 62.300 -0.120 0.000 1.035 9 V CB -0.316 31.389 31.823 -0.197 0.000 0.658 9 V HN 0.365 nan 8.190 nan 0.000 0.452 10 I N 0.796 121.333 120.570 -0.055 0.000 2.113 10 I HA -0.206 3.964 4.170 -0.001 0.000 0.238 10 I C 2.362 178.461 176.117 -0.031 0.000 1.070 10 I CA 1.694 62.969 61.300 -0.042 0.000 1.332 10 I CB -1.663 36.317 38.000 -0.034 0.000 1.044 10 I HN 0.371 nan 8.210 nan 0.000 0.402 11 N N 0.576 119.267 118.700 -0.016 0.000 2.137 11 N HA -0.180 4.559 4.740 -0.001 0.000 0.190 11 N C 2.062 177.576 175.510 0.006 0.000 1.017 11 N CA 1.626 54.679 53.050 0.005 0.000 0.859 11 N CB -0.486 38.008 38.487 0.011 0.000 1.002 11 N HN 0.258 nan 8.380 nan 0.000 0.428 12 S N -0.008 115.687 115.700 -0.009 0.000 2.383 12 S HA 0.048 4.517 4.470 -0.001 0.000 0.227 12 S C 1.905 176.502 174.600 -0.005 0.000 1.026 12 S CA 1.070 59.267 58.200 -0.006 0.000 0.981 12 S CB -0.156 63.034 63.200 -0.017 0.000 0.818 12 S HN 0.428 nan 8.310 nan 0.000 0.472 13 A N 1.326 124.136 122.820 -0.016 0.000 1.897 13 A HA 0.083 4.402 4.320 -0.001 0.000 0.215 13 A C 1.991 179.562 177.584 -0.021 0.000 1.181 13 A CA 1.086 53.111 52.037 -0.019 0.000 0.620 13 A CB -0.752 18.230 19.000 -0.031 0.000 0.821 13 A HN 0.479 nan 8.150 nan 0.000 0.443 14 L N 0.257 121.459 121.223 -0.035 0.000 2.013 14 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 14 L C 2.390 179.300 176.870 0.067 0.000 1.073 14 L CA 2.050 56.869 54.840 -0.035 0.000 0.753 14 L CB -1.193 40.844 42.059 -0.036 0.000 0.890 14 L HN 0.507 nan 8.230 nan 0.000 0.432 15 E N -0.998 119.234 120.200 0.054 0.000 2.031 15 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 15 E C 2.169 178.793 176.600 0.039 0.000 0.994 15 E CA 1.226 57.657 56.400 0.053 0.000 0.800 15 E CB -0.215 29.506 29.700 0.034 0.000 0.752 15 E HN 0.231 nan 8.360 nan 0.000 0.447 16 L N 1.136 122.373 121.223 0.024 0.000 2.012 16 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 16 L C 2.345 179.227 176.870 0.020 0.000 1.073 16 L CA 1.311 56.161 54.840 0.018 0.000 0.748 16 L CB -0.734 41.331 42.059 0.010 0.000 0.891 16 L HN 0.180 nan 8.230 nan 0.000 0.431 17 L N 0.076 121.311 121.223 0.020 0.000 1.997 17 L HA -0.293 4.047 4.340 -0.001 0.000 0.216 17 L C 2.233 179.128 176.870 0.041 0.000 1.074 17 L CA 2.036 56.890 54.840 0.023 0.000 0.763 17 L CB -1.160 40.904 42.059 0.009 0.000 0.890 17 L HN 0.398 nan 8.230 nan 0.000 0.434 18 N N -0.317 118.421 118.700 0.065 0.000 2.188 18 N HA -0.156 4.583 4.740 -0.001 0.000 0.184 18 N C 1.798 177.326 175.510 0.029 0.000 1.018 18 N CA 1.431 54.514 53.050 0.055 0.000 0.858 18 N CB -0.110 38.417 38.487 0.067 0.000 0.989 18 N HN 0.569 nan 8.380 nan 0.000 0.426 19 E N -0.124 120.092 120.200 0.027 0.000 2.047 19 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 19 E C 1.554 178.162 176.600 0.013 0.000 0.987 19 E CA 1.396 57.807 56.400 0.017 0.000 0.799 19 E CB 0.262 29.972 29.700 0.017 0.000 0.752 19 E HN 0.300 nan 8.360 nan 0.000 0.449 20 V N -3.703 116.219 119.914 0.014 0.000 3.477 20 V HA 0.458 4.577 4.120 -0.001 0.000 0.297 20 V C 0.564 176.664 176.094 0.010 0.000 1.433 20 V CA 0.130 62.436 62.300 0.011 0.000 1.052 20 V CB 0.067 31.896 31.823 0.010 0.000 0.895 20 V HN 0.258 nan 8.190 nan 0.000 0.438 21 G N 0.579 109.387 108.800 0.012 0.000 2.814 21 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.677 21 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.677 21 G C 0.306 175.211 174.900 0.008 0.000 1.429 21 G CA 0.056 45.162 45.100 0.011 0.000 0.868 21 G HN 0.586 nan 8.290 nan 0.000 0.553 22 I N 0.186 120.760 120.570 0.007 0.000 2.361 22 I HA -0.125 4.045 4.170 -0.001 0.000 0.251 22 I C 2.428 178.548 176.117 0.005 0.000 1.133 22 I CA 2.089 63.392 61.300 0.005 0.000 1.413 22 I CB -0.072 37.930 38.000 0.003 0.000 1.073 22 I HN 0.647 nan 8.210 nan 0.000 0.424 23 E N 0.442 120.644 120.200 0.005 0.000 2.107 23 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 23 E C 2.053 178.657 176.600 0.007 0.000 0.982 23 E CA 1.270 57.673 56.400 0.005 0.000 0.809 23 E CB -0.506 29.197 29.700 0.004 0.000 0.756 23 E HN 0.605 nan 8.360 nan 0.000 0.459 24 G N 0.880 109.685 108.800 0.007 0.000 2.623 24 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.214 24 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.214 24 G C 0.657 175.563 174.900 0.009 0.000 1.138 24 G CA -0.352 44.754 45.100 0.008 0.000 0.794 24 G HN 0.148 nan 8.290 nan 0.000 0.535 25 L N 3.513 124.741 121.223 0.009 0.000 2.565 25 L HA 0.371 4.710 4.340 -0.001 0.000 0.275 25 L C 0.517 177.394 176.870 0.011 0.000 1.137 25 L CA 0.146 54.991 54.840 0.008 0.000 0.915 25 L CB -0.072 41.989 42.059 0.005 0.000 1.232 25 L HN 0.125 nan 8.230 nan 0.000 0.473 26 T N -0.661 113.901 114.554 0.014 0.000 2.916 26 T HA 0.381 4.730 4.350 -0.001 0.000 0.292 26 T C 1.187 175.901 174.700 0.024 0.000 1.064 26 T CA -0.088 62.023 62.100 0.019 0.000 1.011 26 T CB 1.314 70.194 68.868 0.019 0.000 1.152 26 T HN 0.566 nan 8.240 nan 0.000 0.510 27 T N -0.914 113.660 114.554 0.033 0.000 2.881 27 T HA -0.138 4.212 4.350 -0.001 0.000 0.270 27 T C 1.813 176.541 174.700 0.046 0.000 1.068 27 T CA 0.921 63.049 62.100 0.046 0.000 1.131 27 T CB -0.319 68.588 68.868 0.066 0.000 0.871 27 T HN 0.671 nan 8.240 nan 0.000 0.479 28 R N 1.137 121.659 120.500 0.037 0.000 2.073 28 R HA 0.065 4.405 4.340 -0.001 0.000 0.229 28 R C 2.532 178.849 176.300 0.028 0.000 1.120 28 R CA 1.070 57.190 56.100 0.033 0.000 0.967 28 R CB -0.070 30.246 30.300 0.026 0.000 0.862 28 R HN 0.360 nan 8.270 nan 0.000 0.436 29 K N 0.409 120.822 120.400 0.023 0.000 2.148 29 K HA -0.093 4.227 4.320 -0.001 0.000 0.204 29 K C 2.081 178.692 176.600 0.019 0.000 1.050 29 K CA 0.831 57.129 56.287 0.019 0.000 0.942 29 K CB -0.068 32.441 32.500 0.015 0.000 0.724 29 K HN 0.233 nan 8.250 nan 0.000 0.446 30 L N 0.656 121.892 121.223 0.021 0.000 2.005 30 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 30 L C 2.393 179.277 176.870 0.023 0.000 1.072 30 L CA 1.422 56.273 54.840 0.018 0.000 0.744 30 L CB -0.532 41.538 42.059 0.018 0.000 0.895 30 L HN 0.167 nan 8.230 nan 0.000 0.433 31 A N -0.615 122.227 122.820 0.036 0.000 1.948 31 A HA -0.303 4.016 4.320 -0.001 0.000 0.220 31 A C 2.067 179.672 177.584 0.034 0.000 1.177 31 A CA 1.951 54.015 52.037 0.046 0.000 0.636 31 A CB -0.547 18.488 19.000 0.060 0.000 0.815 31 A HN 0.626 nan 8.150 nan 0.000 0.449 32 Q N -0.904 118.913 119.800 0.027 0.000 2.046 32 Q HA -0.171 4.169 4.340 -0.001 0.000 0.200 32 Q C 2.253 178.263 176.000 0.017 0.000 0.975 32 Q CA 1.659 57.474 55.803 0.021 0.000 0.836 32 Q CB -0.197 28.552 28.738 0.018 0.000 0.896 32 Q HN 0.703 nan 8.270 nan 0.000 0.428 33 K N 0.766 121.175 120.400 0.015 0.000 2.103 33 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 33 K C 1.760 178.366 176.600 0.009 0.000 1.048 33 K CA 1.014 57.307 56.287 0.011 0.000 0.930 33 K CB -0.019 32.487 32.500 0.009 0.000 0.716 33 K HN 0.183 nan 8.250 nan 0.000 0.444 34 L N -0.665 120.564 121.223 0.010 0.000 2.492 34 L HA 0.071 4.410 4.340 -0.001 0.000 0.223 34 L C 1.296 178.176 176.870 0.015 0.000 1.132 34 L CA 0.573 55.417 54.840 0.007 0.000 0.850 34 L CB 0.012 42.073 42.059 0.003 0.000 0.966 34 L HN 0.535 nan 8.230 nan 0.000 0.454 35 G N 0.596 109.407 108.800 0.019 0.000 2.168 35 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.263 35 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.263 35 G C 0.324 175.239 174.900 0.025 0.000 0.977 35 G CA 0.384 45.496 45.100 0.019 0.000 0.659 35 G HN 0.306 nan 8.290 nan 0.000 0.533 36 V N -3.200 116.736 119.914 0.036 0.000 3.093 36 V HA 0.912 5.031 4.120 -0.001 0.000 0.320 36 V C 0.238 176.361 176.094 0.050 0.000 1.093 36 V CA -1.159 61.169 62.300 0.048 0.000 1.016 36 V CB 1.858 33.727 31.823 0.075 0.000 1.096 36 V HN 0.272 nan 8.190 nan 0.000 0.452 37 E N 0.462 120.691 120.200 0.049 0.000 2.280 37 E HA 0.315 4.665 4.350 -0.001 0.000 0.261 37 E C 0.625 177.268 176.600 0.071 0.000 1.088 37 E CA -0.491 55.937 56.400 0.046 0.000 0.915 37 E CB 1.486 31.203 29.700 0.029 0.000 1.141 37 E HN 0.750 nan 8.360 nan 0.000 0.433 38 Q N 0.342 120.182 119.800 0.066 0.000 2.167 38 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 38 Q C -0.928 175.151 176.000 0.132 0.000 0.970 38 Q CA 1.240 57.099 55.803 0.093 0.000 0.855 38 Q CB -0.728 28.049 28.738 0.065 0.000 0.911 38 Q HN 0.375 nan 8.270 nan 0.000 0.438 39 P HA -0.115 nan 4.420 nan 0.000 0.218 39 P C 0.980 178.401 177.300 0.201 0.000 1.148 39 P CA 1.320 64.489 63.100 0.116 0.000 0.822 39 P CB 0.031 31.754 31.700 0.039 0.000 0.784 40 T N -0.481 114.170 114.554 0.161 0.000 2.896 40 T HA -0.053 4.296 4.350 -0.001 0.000 0.263 40 T C 1.601 176.517 174.700 0.359 0.000 1.050 40 T CA 0.570 62.785 62.100 0.191 0.000 1.140 40 T CB -0.745 68.193 68.868 0.116 0.000 0.877 40 T HN -0.007 nan 8.240 nan 0.000 0.457 41 L N 0.652 122.064 121.223 0.316 0.000 2.083 41 L HA -0.014 4.326 4.340 -0.001 0.000 0.209 41 L C 2.061 179.116 176.870 0.309 0.000 1.083 41 L CA 1.643 56.683 54.840 0.332 0.000 0.752 41 L CB -0.866 41.312 42.059 0.199 0.000 0.899 41 L HN 0.315 nan 8.230 nan 0.000 0.433 42 Y N -1.518 118.885 120.300 0.171 0.000 2.207 42 Y HA -0.314 4.236 4.550 -0.000 0.000 0.287 42 Y C 2.211 178.200 175.900 0.148 0.000 1.156 42 Y CA 1.987 60.164 58.100 0.129 0.000 1.182 42 Y CB -0.592 37.928 38.460 0.099 0.000 0.979 42 Y HN 0.423 nan 8.280 nan 0.000 0.521 43 W N 0.550 121.852 121.300 0.003 0.000 2.374 43 W HA -0.193 4.467 4.660 -0.002 0.000 0.288 43 W C 2.189 178.556 176.519 -0.253 0.000 1.218 43 W CA 2.331 59.586 57.345 -0.151 0.000 1.245 43 W CB -0.371 28.988 29.460 -0.167 0.000 1.126 43 W HN 0.180 nan 8.180 nan 0.000 0.545 44 H N -1.903 117.173 119.070 0.010 0.000 2.415 44 H HA 0.146 4.701 4.556 -0.001 0.000 0.297 44 H C 0.102 175.311 175.328 -0.197 0.000 1.048 44 H CA 1.513 57.471 56.048 -0.149 0.000 1.365 44 H CB -0.109 29.660 29.762 0.013 0.000 1.421 44 H HN -0.116 nan 8.280 nan 0.000 0.533 45 V N 1.276 121.163 119.914 -0.046 0.000 2.817 45 V HA 0.122 4.242 4.120 -0.001 0.000 0.303 45 V C 0.064 176.040 176.094 -0.196 0.000 1.151 45 V CA -0.705 61.526 62.300 -0.115 0.000 0.929 45 V CB 2.317 34.117 31.823 -0.037 0.000 1.030 45 V HN -0.018 nan 8.190 nan 0.000 0.427 46 K N 3.687 123.927 120.400 -0.267 0.000 2.103 46 K HA 0.085 4.405 4.320 -0.001 0.000 0.204 46 K C 0.517 177.113 176.600 -0.006 0.000 1.052 46 K CA 1.700 57.773 56.287 -0.357 0.000 0.945 46 K CB -0.151 32.190 32.500 -0.266 0.000 0.722 46 K HN 0.943 nan 8.250 nan 0.000 0.443 47 N N -2.312 116.393 118.700 0.010 0.000 3.261 47 N HA 0.055 4.794 4.740 -0.001 0.000 0.248 47 N C 0.166 175.692 175.510 0.027 0.000 1.498 47 N CA -0.689 52.397 53.050 0.060 0.000 0.884 47 N CB 1.001 39.531 38.487 0.073 0.000 1.428 47 N HN -0.263 nan 8.380 nan 0.000 0.517 48 K N -0.020 120.398 120.400 0.031 0.000 2.113 48 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 48 K C 1.976 178.577 176.600 0.003 0.000 1.047 48 K CA 1.628 57.925 56.287 0.016 0.000 0.928 48 K CB -0.094 32.417 32.500 0.018 0.000 0.716 48 K HN 0.486 nan 8.250 nan 0.000 0.446 49 R N 0.666 121.168 120.500 0.002 0.000 2.082 49 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 49 R C 2.033 178.321 176.300 -0.021 0.000 1.136 49 R CA 1.991 58.086 56.100 -0.009 0.000 0.935 49 R CB -0.924 29.372 30.300 -0.006 0.000 0.842 49 R HN 0.280 nan 8.270 nan 0.000 0.430 50 A N 0.482 123.287 122.820 -0.024 0.000 1.978 50 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 50 A C 2.079 179.638 177.584 -0.041 0.000 1.170 50 A CA 1.636 53.648 52.037 -0.041 0.000 0.636 50 A CB -0.722 18.243 19.000 -0.058 0.000 0.810 50 A HN 0.410 nan 8.150 nan 0.000 0.448 51 L N -0.333 120.873 121.223 -0.029 0.000 2.023 51 L HA -0.039 4.300 4.340 -0.001 0.000 0.205 51 L C 2.289 179.140 176.870 -0.031 0.000 1.073 51 L CA 1.633 56.457 54.840 -0.027 0.000 0.745 51 L CB -0.546 41.505 42.059 -0.014 0.000 0.900 51 L HN 0.393 nan 8.230 nan 0.000 0.435 52 L N -0.502 120.706 121.223 -0.026 0.000 2.042 52 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 52 L C 2.293 179.144 176.870 -0.032 0.000 1.076 52 L CA 1.618 56.442 54.840 -0.026 0.000 0.749 52 L CB -0.846 41.202 42.059 -0.019 0.000 0.893 52 L HN 0.345 nan 8.230 nan 0.000 0.432 53 D N 0.084 120.460 120.400 -0.040 0.000 2.103 53 D HA -0.220 4.419 4.640 -0.001 0.000 0.190 53 D C 2.190 178.463 176.300 -0.045 0.000 0.997 53 D CA 1.671 55.642 54.000 -0.050 0.000 0.833 53 D CB 0.009 40.776 40.800 -0.055 0.000 0.961 53 D HN 0.275 nan 8.370 nan 0.000 0.447 54 A N -0.393 122.400 122.820 -0.045 0.000 1.940 54 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 54 A C 2.062 179.622 177.584 -0.040 0.000 1.176 54 A CA 1.123 53.134 52.037 -0.044 0.000 0.631 54 A CB -0.625 18.347 19.000 -0.047 0.000 0.814 54 A HN 0.272 nan 8.150 nan 0.000 0.446 55 L N -0.631 120.565 121.223 -0.045 0.000 2.044 55 L HA -0.017 4.322 4.340 -0.001 0.000 0.205 55 L C 3.021 179.868 176.870 -0.040 0.000 1.075 55 L CA 1.784 56.585 54.840 -0.065 0.000 0.747 55 L CB -1.349 40.662 42.059 -0.080 0.000 0.903 55 L HN 0.382 nan 8.230 nan 0.000 0.435 56 A N -0.070 122.748 122.820 -0.004 0.000 1.884 56 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 56 A C 2.326 179.960 177.584 0.082 0.000 1.197 56 A CA 2.341 54.416 52.037 0.064 0.000 0.637 56 A CB -0.975 18.063 19.000 0.063 0.000 0.827 56 A HN 0.396 nan 8.150 nan 0.000 0.450 57 I N -0.851 119.739 120.570 0.032 0.000 2.286 57 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 57 I C 2.501 178.641 176.117 0.037 0.000 1.115 57 I CA 1.706 63.020 61.300 0.023 0.000 1.392 57 I CB -0.263 37.723 38.000 -0.023 0.000 1.065 57 I HN 0.419 nan 8.210 nan 0.000 0.418 58 E N 1.183 121.397 120.200 0.023 0.000 2.106 58 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 58 E C 2.208 178.868 176.600 0.100 0.000 0.984 58 E CA 1.518 57.939 56.400 0.034 0.000 0.806 58 E CB -0.122 29.575 29.700 -0.005 0.000 0.750 58 E HN 0.361 nan 8.360 nan 0.000 0.458 59 M N -0.293 119.378 119.600 0.118 0.000 2.132 59 M HA -0.109 4.371 4.480 -0.001 0.000 0.263 59 M C 2.195 178.689 176.300 0.323 0.000 1.065 59 M CA 1.170 56.622 55.300 0.252 0.000 1.122 59 M CB -0.305 32.393 32.600 0.163 0.000 1.365 59 M HN 0.155 nan 8.290 nan 0.000 0.411 60 L N -0.083 121.288 121.223 0.247 0.000 2.012 60 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 60 L C 1.821 178.832 176.870 0.235 0.000 1.073 60 L CA 1.207 56.215 54.840 0.279 0.000 0.748 60 L CB -1.046 41.134 42.059 0.202 0.000 0.891 60 L HN 0.264 nan 8.230 nan 0.000 0.431 61 D N -0.121 120.365 120.400 0.142 0.000 2.265 61 D HA -0.134 4.505 4.640 -0.001 0.000 0.208 61 D C 2.258 178.609 176.300 0.085 0.000 0.977 61 D CA 1.011 55.069 54.000 0.098 0.000 0.871 61 D CB 0.005 40.833 40.800 0.047 0.000 0.925 61 D HN 0.284 nan 8.370 nan 0.000 0.485 62 R N -1.536 119.006 120.500 0.070 0.000 2.254 62 R HA 0.161 4.500 4.340 -0.001 0.000 0.193 62 R C 0.873 176.986 176.300 -0.311 0.000 0.929 62 R CA 0.479 56.492 56.100 -0.145 0.000 1.038 62 R CB 0.331 30.482 30.300 -0.248 0.000 1.009 62 R HN 0.292 nan 8.270 nan 0.000 0.512 63 H N -3.078 116.087 119.070 0.159 0.000 3.794 63 H HA 0.130 4.686 4.556 -0.001 0.000 0.258 63 H C -0.433 175.008 175.328 0.189 0.000 1.120 63 H CA -0.215 55.917 56.048 0.139 0.000 1.166 63 H CB 0.636 30.459 29.762 0.102 0.000 1.517 63 H HN 0.064 nan 8.280 nan 0.000 0.615 64 H N 1.705 120.955 119.070 0.300 0.000 2.821 64 H HA 0.126 4.682 4.556 -0.000 0.000 0.262 64 H C 0.817 176.360 175.328 0.359 0.000 1.402 64 H CA 0.008 56.255 56.048 0.332 0.000 1.293 64 H CB 0.564 30.550 29.762 0.374 0.000 1.533 64 H HN 0.346 nan 8.280 nan 0.000 0.528 65 T N -0.312 114.420 114.554 0.298 0.000 3.051 65 T HA -0.078 4.271 4.350 -0.001 0.000 0.255 65 T C 0.905 175.534 174.700 -0.118 0.000 1.085 65 T CA 0.412 62.587 62.100 0.125 0.000 1.109 65 T CB -0.070 68.832 68.868 0.056 0.000 0.921 65 T HN 0.580 nan 8.240 nan 0.000 0.488 66 H N 0.920 119.976 119.070 -0.024 0.000 2.452 66 H HA 0.404 4.960 4.556 -0.001 0.000 0.240 66 H C 0.400 175.857 175.328 0.215 0.000 1.498 66 H CA -1.125 54.901 56.048 -0.036 0.000 1.142 66 H CB -0.572 29.195 29.762 0.008 0.000 1.599 66 H HN 0.511 nan 8.280 nan 0.000 0.527 67 F N -0.899 119.336 119.950 0.474 0.000 2.811 67 F HA 0.301 4.828 4.527 -0.000 0.000 0.301 67 F C 0.031 176.051 175.800 0.367 0.000 1.151 67 F CA -0.430 57.849 58.000 0.466 0.000 1.412 67 F CB 0.124 39.233 39.000 0.181 0.000 1.113 67 F HN 0.037 nan 8.300 nan 0.000 0.579 68 S N -0.444 115.332 115.700 0.127 0.000 2.570 68 S HA 0.523 4.992 4.470 -0.001 0.000 0.270 68 S C -3.130 171.167 174.600 -0.506 0.000 1.149 68 S CA -1.623 56.436 58.200 -0.234 0.000 0.837 68 S CB 1.854 64.965 63.200 -0.149 0.000 1.124 68 S HN -0.128 nan 8.310 nan 0.000 0.465 69 P HA 0.315 nan 4.420 nan 0.000 0.275 69 P C -0.641 176.386 177.300 -0.454 0.000 1.228 69 P CA -0.471 62.166 63.100 -0.770 0.000 0.786 69 P CB 0.472 31.163 31.700 -1.682 0.000 0.927 70 L N 1.477 122.568 121.223 -0.219 0.000 2.453 70 L HA 0.197 4.536 4.340 -0.001 0.000 0.261 70 L C 1.341 178.139 176.870 -0.121 0.000 1.179 70 L CA -0.602 54.145 54.840 -0.155 0.000 0.813 70 L CB -0.074 41.960 42.059 -0.041 0.000 1.110 70 L HN 0.384 nan 8.230 nan 0.000 0.466 71 E N 1.585 121.732 120.200 -0.088 0.000 2.765 71 E HA -0.119 4.230 4.350 -0.001 0.000 0.256 71 E C 1.028 177.628 176.600 -0.000 0.000 0.935 71 E CA 1.199 57.574 56.400 -0.042 0.000 0.954 71 E CB 0.398 30.082 29.700 -0.027 0.000 0.908 71 E HN 0.844 nan 8.360 nan 0.000 0.500 72 G N 3.848 112.668 108.800 0.034 0.000 2.187 72 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.261 72 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.261 72 G C 0.324 175.283 174.900 0.098 0.000 1.000 72 G CA 0.906 46.048 45.100 0.071 0.000 0.718 72 G HN 0.589 nan 8.290 nan 0.000 0.519 73 E N 0.896 121.160 120.200 0.106 0.000 2.354 73 E HA 0.476 4.826 4.350 -0.001 0.000 0.269 73 E C 1.157 177.931 176.600 0.291 0.000 1.036 73 E CA 0.141 56.635 56.400 0.157 0.000 0.876 73 E CB 0.423 30.207 29.700 0.139 0.000 1.009 73 E HN 0.489 nan 8.360 nan 0.000 0.416 74 S N 4.467 120.298 115.700 0.218 0.000 2.603 74 S HA 0.040 4.510 4.470 -0.001 0.000 0.268 74 S C 1.376 176.189 174.600 0.354 0.000 1.317 74 S CA -0.663 57.652 58.200 0.191 0.000 1.012 74 S CB 0.391 63.571 63.200 -0.035 0.000 0.926 74 S HN 0.819 nan 8.310 nan 0.000 0.539 75 W N 1.392 122.890 121.300 0.330 0.000 2.355 75 W HA -0.174 4.486 4.660 -0.001 0.000 0.309 75 W C 1.291 178.017 176.519 0.344 0.000 1.206 75 W CA 1.101 58.675 57.345 0.381 0.000 1.284 75 W CB -1.466 28.064 29.460 0.118 0.000 1.145 75 W HN 0.660 nan 8.180 nan 0.000 0.502 76 Q N 1.262 120.845 119.800 -0.362 0.000 2.133 76 Q HA -0.223 4.116 4.340 -0.001 0.000 0.208 76 Q C 1.815 177.787 176.000 -0.046 0.000 0.991 76 Q CA 2.757 58.343 55.803 -0.362 0.000 0.867 76 Q CB -0.586 27.744 28.738 -0.681 0.000 0.911 76 Q HN 0.234 nan 8.270 nan 0.000 0.417 77 D N -0.507 119.891 120.400 -0.002 0.000 2.084 77 D HA -0.128 4.511 4.640 -0.001 0.000 0.196 77 D C 1.561 177.921 176.300 0.099 0.000 0.985 77 D CA 0.731 54.752 54.000 0.036 0.000 0.826 77 D CB -0.401 40.431 40.800 0.054 0.000 0.978 77 D HN 0.167 nan 8.370 nan 0.000 0.456 78 F N 1.737 121.775 119.950 0.147 0.000 2.087 78 F HA -0.249 4.278 4.527 -0.001 0.000 0.299 78 F C 1.889 177.779 175.800 0.150 0.000 1.100 78 F CA 1.139 59.248 58.000 0.182 0.000 1.226 78 F CB -0.540 38.664 39.000 0.341 0.000 0.983 78 F HN -0.128 nan 8.300 nan 0.000 0.479 79 L N 0.711 121.812 121.223 -0.202 0.000 2.017 79 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 79 L C 2.663 179.438 176.870 -0.159 0.000 1.073 79 L CA 1.760 56.443 54.840 -0.262 0.000 0.745 79 L CB -1.404 40.724 42.059 0.116 0.000 0.894 79 L HN 0.104 nan 8.230 nan 0.000 0.432 80 R N -0.420 120.033 120.500 -0.078 0.000 2.094 80 R HA -0.186 4.153 4.340 -0.001 0.000 0.239 80 R C 1.981 178.222 176.300 -0.097 0.000 1.137 80 R CA 1.635 57.694 56.100 -0.068 0.000 0.943 80 R CB -0.484 29.776 30.300 -0.067 0.000 0.850 80 R HN 0.452 nan 8.270 nan 0.000 0.433 81 N N 0.317 118.877 118.700 -0.232 0.000 2.381 81 N HA -0.139 4.600 4.740 -0.001 0.000 0.182 81 N C 1.299 176.630 175.510 -0.299 0.000 1.025 81 N CA 0.797 53.615 53.050 -0.388 0.000 0.888 81 N CB -0.360 37.556 38.487 -0.952 0.000 0.965 81 N HN 0.402 nan 8.380 nan 0.000 0.438 82 N N 0.728 119.266 118.700 -0.269 0.000 2.207 82 N HA -0.046 4.693 4.740 -0.001 0.000 0.182 82 N C 1.656 177.161 175.510 -0.008 0.000 1.020 82 N CA 0.794 53.759 53.050 -0.140 0.000 0.858 82 N CB 0.151 38.407 38.487 -0.384 0.000 0.991 82 N HN 0.087 nan 8.380 nan 0.000 0.427 83 A N 1.604 124.471 122.820 0.077 0.000 1.865 83 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 83 A C 2.125 179.906 177.584 0.328 0.000 1.191 83 A CA 1.414 53.641 52.037 0.317 0.000 0.623 83 A CB -0.474 18.758 19.000 0.388 0.000 0.826 83 A HN 0.312 nan 8.150 nan 0.000 0.444 84 K N -0.534 120.017 120.400 0.251 0.000 2.057 84 K HA -0.113 4.207 4.320 -0.001 0.000 0.207 84 K C 2.493 179.090 176.600 -0.004 0.000 1.049 84 K CA 1.436 57.817 56.287 0.157 0.000 0.931 84 K CB -0.248 32.331 32.500 0.131 0.000 0.714 84 K HN 0.443 nan 8.250 nan 0.000 0.440 85 S N 0.459 116.134 115.700 -0.041 0.000 2.355 85 S HA -0.154 4.316 4.470 -0.001 0.000 0.222 85 S C 1.761 176.278 174.600 -0.140 0.000 1.031 85 S CA 0.912 59.050 58.200 -0.103 0.000 0.993 85 S CB -0.338 62.770 63.200 -0.153 0.000 0.859 85 S HN 0.331 nan 8.310 nan 0.000 0.453 86 F N 2.897 122.603 119.950 -0.406 0.000 2.161 86 F HA -0.037 4.489 4.527 -0.001 0.000 0.300 86 F C 2.346 178.091 175.800 -0.092 0.000 1.089 86 F CA 1.947 59.866 58.000 -0.134 0.000 1.282 86 F CB -0.686 38.346 39.000 0.052 0.000 1.010 86 F HN 0.186 nan 8.300 nan 0.000 0.485 87 R N 0.316 120.660 120.500 -0.259 0.000 2.096 87 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 87 R C 2.156 178.238 176.300 -0.364 0.000 1.127 87 R CA 1.661 57.482 56.100 -0.465 0.000 0.968 87 R CB -0.398 29.539 30.300 -0.606 0.000 0.861 87 R HN 0.290 nan 8.270 nan 0.000 0.440 88 N N 0.513 119.079 118.700 -0.224 0.000 2.120 88 N HA -0.156 4.583 4.740 -0.001 0.000 0.188 88 N C 1.684 177.076 175.510 -0.197 0.000 1.024 88 N CA 1.438 54.389 53.050 -0.165 0.000 0.852 88 N CB -0.259 38.199 38.487 -0.049 0.000 1.003 88 N HN 0.312 nan 8.380 nan 0.000 0.424 89 A N 1.977 124.737 122.820 -0.099 0.000 1.865 89 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 89 A C 2.417 179.897 177.584 -0.172 0.000 1.191 89 A CA 1.116 53.122 52.037 -0.052 0.000 0.623 89 A CB -0.921 18.182 19.000 0.172 0.000 0.826 89 A HN 0.214 nan 8.150 nan 0.000 0.444 90 L N -0.918 120.123 121.223 -0.303 0.000 2.079 90 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 90 L C 2.307 179.041 176.870 -0.227 0.000 1.081 90 L CA 1.006 55.658 54.840 -0.314 0.000 0.752 90 L CB -0.494 41.252 42.059 -0.522 0.000 0.896 90 L HN 0.359 nan 8.230 nan 0.000 0.433 91 L N -0.475 120.594 121.223 -0.257 0.000 2.554 91 L HA -0.056 4.283 4.340 -0.001 0.000 0.226 91 L C 2.691 179.425 176.870 -0.228 0.000 1.137 91 L CA 0.531 55.240 54.840 -0.219 0.000 0.863 91 L CB -0.291 41.633 42.059 -0.225 0.000 0.985 91 L HN 0.346 nan 8.230 nan 0.000 0.451 92 S N -1.381 114.141 115.700 -0.298 0.000 2.399 92 S HA -0.134 4.335 4.470 -0.001 0.000 0.231 92 S C 0.571 174.892 174.600 -0.464 0.000 1.022 92 S CA 0.685 58.612 58.200 -0.454 0.000 0.983 92 S CB -0.263 62.474 63.200 -0.772 0.000 0.803 92 S HN 0.450 nan 8.310 nan 0.000 0.480 93 H N -0.239 118.743 119.070 -0.146 0.000 2.865 93 H HA 0.566 5.122 4.556 -0.001 0.000 0.372 93 H C -0.345 174.940 175.328 -0.071 0.000 1.173 93 H CA -1.024 54.975 56.048 -0.081 0.000 1.147 93 H CB 0.949 30.681 29.762 -0.049 0.000 1.805 93 H HN 0.047 nan 8.280 nan 0.000 0.553 94 R N 1.265 121.808 120.500 0.072 0.000 2.537 94 R HA -0.093 4.247 4.340 -0.001 0.000 0.281 94 R C -0.557 175.757 176.300 0.023 0.000 0.988 94 R CA 0.592 56.707 56.100 0.025 0.000 1.077 94 R CB -0.044 30.270 30.300 0.023 0.000 0.932 94 R HN 0.818 nan 8.270 nan 0.000 0.409 95 D N 2.138 122.536 120.400 -0.003 0.000 2.911 95 D HA -0.177 4.463 4.640 -0.001 0.000 0.227 95 D C 0.940 177.237 176.300 -0.005 0.000 1.164 95 D CA 1.313 55.308 54.000 -0.008 0.000 0.782 95 D CB -1.266 39.534 40.800 -0.001 0.000 1.094 95 D HN 0.888 nan 8.370 nan 0.000 0.425 96 G N -0.050 108.743 108.800 -0.010 0.000 2.471 96 G HA2 0.008 3.968 3.960 -0.001 0.000 0.219 96 G HA3 0.008 3.968 3.960 -0.001 0.000 0.219 96 G C 1.666 176.557 174.900 -0.015 0.000 1.125 96 G CA 1.214 46.311 45.100 -0.004 0.000 0.775 96 G HN 0.558 nan 8.290 nan 0.000 0.548 97 A N 0.688 123.477 122.820 -0.051 0.000 1.898 97 A HA 0.140 4.459 4.320 -0.001 0.000 0.214 97 A C 2.207 179.815 177.584 0.040 0.000 1.183 97 A CA 1.951 53.962 52.037 -0.045 0.000 0.622 97 A CB -0.302 18.639 19.000 -0.099 0.000 0.824 97 A HN 0.283 nan 8.150 nan 0.000 0.444 98 K N -0.335 120.073 120.400 0.015 0.000 2.103 98 K HA -0.085 4.235 4.320 -0.001 0.000 0.207 98 K C 1.681 178.304 176.600 0.040 0.000 1.048 98 K CA 1.536 57.836 56.287 0.023 0.000 0.930 98 K CB -0.376 32.126 32.500 0.004 0.000 0.716 98 K HN 0.231 nan 8.250 nan 0.000 0.444 99 V N 0.289 120.229 119.914 0.043 0.000 2.548 99 V HA -0.219 3.901 4.120 -0.001 0.000 0.249 99 V C 2.264 178.399 176.094 0.069 0.000 1.055 99 V CA 1.818 64.142 62.300 0.039 0.000 1.065 99 V CB -0.584 31.252 31.823 0.021 0.000 0.681 99 V HN 0.514 nan 8.190 nan 0.000 0.462 100 H N 0.142 119.222 119.070 0.017 0.000 2.457 100 H HA 0.023 4.578 4.556 -0.001 0.000 0.294 100 H C 1.054 176.416 175.328 0.057 0.000 1.064 100 H CA 0.372 56.452 56.048 0.054 0.000 1.330 100 H CB -0.068 29.753 29.762 0.098 0.000 1.395 100 H HN 0.273 nan 8.280 nan 0.000 0.541 101 L N 1.166 122.429 121.223 0.067 0.000 2.601 101 L HA -0.064 4.275 4.340 -0.001 0.000 0.277 101 L C 1.459 178.297 176.870 -0.055 0.000 1.219 101 L CA 1.016 55.866 54.840 0.017 0.000 0.915 101 L CB 0.343 42.426 42.059 0.040 0.000 1.160 101 L HN 0.585 nan 8.230 nan 0.000 0.494 102 G N 1.974 110.730 108.800 -0.074 0.000 2.160 102 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.251 102 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.251 102 G C 0.397 175.239 174.900 -0.096 0.000 1.008 102 G CA 0.417 45.479 45.100 -0.064 0.000 0.724 102 G HN 0.635 nan 8.290 nan 0.000 0.514 103 T N 0.005 114.454 114.554 -0.176 0.000 2.919 103 T HA 0.483 4.832 4.350 -0.001 0.000 0.302 103 T C 0.977 175.591 174.700 -0.143 0.000 1.031 103 T CA -0.260 61.738 62.100 -0.170 0.000 1.127 103 T CB 0.222 68.945 68.868 -0.242 0.000 0.952 103 T HN 0.414 nan 8.240 nan 0.000 0.540 104 R N 5.252 125.687 120.500 -0.108 0.000 2.296 104 R HA 0.276 4.615 4.340 -0.001 0.000 0.323 104 R C -2.330 173.881 176.300 -0.150 0.000 1.067 104 R CA -1.402 54.642 56.100 -0.093 0.000 0.946 104 R CB 0.362 30.625 30.300 -0.060 0.000 0.991 104 R HN 0.459 nan 8.270 nan 0.000 0.448 105 P HA -0.047 nan 4.420 nan 0.000 0.262 105 P C -0.212 176.796 177.300 -0.486 0.000 1.199 105 P CA 0.140 62.979 63.100 -0.435 0.000 0.763 105 P CB 0.735 32.043 31.700 -0.653 0.000 0.790 106 T N -0.642 113.673 114.554 -0.398 0.000 2.810 106 T HA 0.163 4.512 4.350 -0.001 0.000 0.277 106 T C 1.276 175.833 174.700 -0.239 0.000 0.973 106 T CA -0.560 61.397 62.100 -0.239 0.000 0.949 106 T CB 0.785 69.557 68.868 -0.159 0.000 1.075 106 T HN 0.501 nan 8.240 nan 0.000 0.537 107 E N 0.231 120.409 120.200 -0.037 0.000 2.285 107 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 107 E C 1.686 178.282 176.600 -0.006 0.000 0.997 107 E CA 0.439 56.886 56.400 0.077 0.000 0.845 107 E CB -0.185 29.563 29.700 0.080 0.000 0.782 107 E HN 0.645 nan 8.360 nan 0.000 0.491 108 K N 1.056 121.403 120.400 -0.088 0.000 2.009 108 K HA -0.182 4.137 4.320 -0.001 0.000 0.210 108 K C 2.359 178.849 176.600 -0.184 0.000 1.049 108 K CA 2.043 58.246 56.287 -0.141 0.000 0.929 108 K CB -0.163 32.228 32.500 -0.181 0.000 0.714 108 K HN 0.177 nan 8.250 nan 0.000 0.440 109 Q N -0.397 119.260 119.800 -0.237 0.000 2.124 109 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 109 Q C 1.946 177.834 176.000 -0.188 0.000 0.977 109 Q CA 1.440 57.078 55.803 -0.275 0.000 0.850 109 Q CB -0.135 28.394 28.738 -0.347 0.000 0.901 109 Q HN 0.342 nan 8.270 nan 0.000 0.429 110 Y N 0.883 121.137 120.300 -0.077 0.000 2.200 110 Y HA -0.185 4.363 4.550 -0.003 0.000 0.290 110 Y C 2.214 178.084 175.900 -0.049 0.000 1.137 110 Y CA 1.169 59.237 58.100 -0.053 0.000 1.163 110 Y CB -0.395 38.039 38.460 -0.043 0.000 0.988 110 Y HN 0.165 nan 8.280 nan 0.000 0.518 111 E N -0.517 119.740 120.200 0.096 0.000 2.118 111 E HA -0.180 4.170 4.350 -0.001 0.000 0.195 111 E C 1.842 178.453 176.600 0.018 0.000 0.992 111 E CA 1.871 58.293 56.400 0.037 0.000 0.804 111 E CB -0.012 29.689 29.700 0.002 0.000 0.741 111 E HN 0.381 nan 8.360 nan 0.000 0.458 112 T N 0.545 115.088 114.554 -0.019 0.000 2.867 112 T HA -0.065 4.284 4.350 -0.001 0.000 0.268 112 T C 1.739 176.471 174.700 0.053 0.000 1.057 112 T CA 0.643 62.743 62.100 0.000 0.000 1.136 112 T CB -0.023 68.787 68.868 -0.095 0.000 0.874 112 T HN 0.125 nan 8.240 nan 0.000 0.466 113 L N 0.476 121.730 121.223 0.052 0.000 2.072 113 L HA 0.015 4.355 4.340 -0.001 0.000 0.205 113 L C 2.909 179.815 176.870 0.060 0.000 1.079 113 L CA 1.029 55.910 54.840 0.069 0.000 0.752 113 L CB -0.314 41.797 42.059 0.087 0.000 0.906 113 L HN 0.117 nan 8.230 nan 0.000 0.436 114 E N 0.028 120.260 120.200 0.053 0.000 2.110 114 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 114 E C 1.791 178.411 176.600 0.032 0.000 0.988 114 E CA 1.250 57.669 56.400 0.031 0.000 0.804 114 E CB -0.212 29.500 29.700 0.020 0.000 0.745 114 E HN 0.477 nan 8.360 nan 0.000 0.458 115 N N 0.736 119.460 118.700 0.040 0.000 2.025 115 N HA -0.204 4.536 4.740 -0.001 0.000 0.194 115 N C 1.935 177.475 175.510 0.050 0.000 1.044 115 N CA 1.643 54.715 53.050 0.037 0.000 0.851 115 N CB 0.081 38.590 38.487 0.037 0.000 1.036 115 N HN 0.108 nan 8.380 nan 0.000 0.422 116 Q N -0.116 119.732 119.800 0.079 0.000 2.096 116 Q HA -0.138 4.201 4.340 -0.001 0.000 0.204 116 Q C 2.179 178.242 176.000 0.105 0.000 0.982 116 Q CA 1.133 57.019 55.803 0.138 0.000 0.850 116 Q CB -0.126 28.759 28.738 0.246 0.000 0.901 116 Q HN 0.446 nan 8.270 nan 0.000 0.422 117 L N -0.020 121.231 121.223 0.046 0.000 2.083 117 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 117 L C 2.445 179.306 176.870 -0.016 0.000 1.083 117 L CA 1.072 55.904 54.840 -0.013 0.000 0.752 117 L CB -0.489 41.561 42.059 -0.015 0.000 0.899 117 L HN 0.232 nan 8.230 nan 0.000 0.433 118 A N -0.413 122.421 122.820 0.023 0.000 1.873 118 A HA -0.251 4.068 4.320 -0.001 0.000 0.215 118 A C 2.153 179.768 177.584 0.052 0.000 1.186 118 A CA 1.433 53.487 52.037 0.028 0.000 0.616 118 A CB -0.809 18.214 19.000 0.038 0.000 0.823 118 A HN 0.409 nan 8.150 nan 0.000 0.442 119 F N 0.666 120.573 119.950 -0.073 0.000 2.134 119 F HA -0.087 4.439 4.527 -0.001 0.000 0.299 119 F C 1.782 177.553 175.800 -0.047 0.000 1.097 119 F CA 1.485 59.440 58.000 -0.074 0.000 1.264 119 F CB -0.289 38.614 39.000 -0.161 0.000 1.001 119 F HN 0.121 nan 8.300 nan 0.000 0.479 120 L N -0.421 120.630 121.223 -0.286 0.000 2.201 120 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 120 L C 2.191 178.906 176.870 -0.258 0.000 1.105 120 L CA 1.546 56.084 54.840 -0.502 0.000 0.775 120 L CB -1.005 40.650 42.059 -0.672 0.000 0.913 120 L HN 0.151 nan 8.230 nan 0.000 0.440 121 T N -1.364 113.103 114.554 -0.144 0.000 2.904 121 T HA -0.182 4.167 4.350 -0.001 0.000 0.267 121 T C 1.833 176.496 174.700 -0.062 0.000 1.059 121 T CA 0.843 62.906 62.100 -0.063 0.000 1.137 121 T CB -0.088 68.752 68.868 -0.046 0.000 0.879 121 T HN 0.347 nan 8.240 nan 0.000 0.467 122 Q N 0.660 120.406 119.800 -0.090 0.000 2.112 122 Q HA -0.152 4.188 4.340 -0.001 0.000 0.206 122 Q C 2.104 178.066 176.000 -0.063 0.000 0.987 122 Q CA 1.094 56.859 55.803 -0.064 0.000 0.858 122 Q CB -0.080 28.626 28.738 -0.054 0.000 0.905 122 Q HN 0.458 nan 8.270 nan 0.000 0.420 123 Q N -1.184 118.552 119.800 -0.106 0.000 2.444 123 Q HA 0.099 4.438 4.340 -0.001 0.000 0.206 123 Q C 0.925 176.899 176.000 -0.044 0.000 0.948 123 Q CA 0.883 56.672 55.803 -0.024 0.000 0.946 123 Q CB 0.696 29.445 28.738 0.019 0.000 1.027 123 Q HN 0.525 nan 8.270 nan 0.000 0.513 124 G N 0.759 109.528 108.800 -0.052 0.000 2.132 124 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.228 124 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.228 124 G C -0.345 174.445 174.900 -0.184 0.000 1.000 124 G CA -0.500 44.540 45.100 -0.100 0.000 0.693 124 G HN 0.249 nan 8.290 nan 0.000 0.515 125 F N 1.864 121.642 119.950 -0.287 0.000 2.529 125 F HA 0.486 5.013 4.527 -0.000 0.000 0.365 125 F C 1.435 177.106 175.800 -0.215 0.000 1.102 125 F CA 0.630 58.451 58.000 -0.299 0.000 1.271 125 F CB 1.142 39.920 39.000 -0.371 0.000 1.120 125 F HN 0.173 nan 8.300 nan 0.000 0.579 126 S N 3.553 119.209 115.700 -0.074 0.000 2.566 126 S HA -0.010 4.459 4.470 -0.001 0.000 0.280 126 S C 1.276 175.827 174.600 -0.083 0.000 1.343 126 S CA -0.828 57.321 58.200 -0.084 0.000 1.036 126 S CB 0.416 63.547 63.200 -0.115 0.000 0.866 126 S HN 0.675 nan 8.310 nan 0.000 0.526 127 L N 4.232 125.395 121.223 -0.100 0.000 1.990 127 L HA -0.161 4.178 4.340 -0.001 0.000 0.213 127 L C 2.468 179.230 176.870 -0.180 0.000 1.072 127 L CA 2.838 57.610 54.840 -0.112 0.000 0.755 127 L CB -1.459 40.543 42.059 -0.095 0.000 0.889 127 L HN 0.988 nan 8.230 nan 0.000 0.432 128 E N -1.389 118.648 120.200 -0.272 0.000 2.072 128 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 128 E C 1.839 178.033 176.600 -0.676 0.000 0.985 128 E CA 1.654 57.727 56.400 -0.545 0.000 0.801 128 E CB -0.808 28.470 29.700 -0.703 0.000 0.750 128 E HN 0.700 nan 8.360 nan 0.000 0.452 129 N N 1.153 119.618 118.700 -0.392 0.000 2.244 129 N HA -0.085 4.654 4.740 -0.001 0.000 0.183 129 N C 1.968 177.436 175.510 -0.071 0.000 1.016 129 N CA 0.678 53.621 53.050 -0.177 0.000 0.866 129 N CB -0.171 38.284 38.487 -0.053 0.000 0.980 129 N HN 0.280 nan 8.380 nan 0.000 0.430 130 A N 1.712 124.466 122.820 -0.111 0.000 1.883 130 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 130 A C 2.156 179.602 177.584 -0.230 0.000 1.186 130 A CA 1.048 52.903 52.037 -0.303 0.000 0.624 130 A CB -0.782 18.074 19.000 -0.240 0.000 0.822 130 A HN 0.262 nan 8.150 nan 0.000 0.444 131 L N -1.794 119.341 121.223 -0.146 0.000 2.027 131 L HA -0.155 4.184 4.340 -0.001 0.000 0.206 131 L C 2.610 179.525 176.870 0.074 0.000 1.074 131 L CA 1.451 56.269 54.840 -0.038 0.000 0.745 131 L CB -0.429 41.626 42.059 -0.006 0.000 0.898 131 L HN 0.483 nan 8.230 nan 0.000 0.433 132 Y N 0.001 120.248 120.300 -0.089 0.000 2.165 132 Y HA -0.240 4.309 4.550 -0.001 0.000 0.286 132 Y C 2.678 178.502 175.900 -0.126 0.000 1.155 132 Y CA 0.848 58.907 58.100 -0.068 0.000 1.164 132 Y CB -1.323 37.120 38.460 -0.027 0.000 0.978 132 Y HN 0.249 nan 8.280 nan 0.000 0.513 133 A N -0.200 122.547 122.820 -0.121 0.000 1.930 133 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 133 A C 2.396 179.846 177.584 -0.223 0.000 1.175 133 A CA 1.192 52.931 52.037 -0.497 0.000 0.627 133 A CB -1.046 17.310 19.000 -1.073 0.000 0.815 133 A HN 0.424 nan 8.150 nan 0.000 0.443 134 L N -0.133 120.990 121.223 -0.166 0.000 2.046 134 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 134 L C 2.830 179.651 176.870 -0.082 0.000 1.077 134 L CA 1.528 56.320 54.840 -0.080 0.000 0.747 134 L CB -0.439 41.589 42.059 -0.053 0.000 0.896 134 L HN 0.331 nan 8.230 nan 0.000 0.432 135 S N 0.073 115.697 115.700 -0.127 0.000 2.368 135 S HA -0.153 4.317 4.470 -0.001 0.000 0.225 135 S C 2.224 176.553 174.600 -0.451 0.000 1.030 135 S CA 1.087 59.066 58.200 -0.369 0.000 0.999 135 S CB -0.401 62.622 63.200 -0.295 0.000 0.844 135 S HN 0.486 nan 8.310 nan 0.000 0.459 136 A N 1.489 124.269 122.820 -0.066 0.000 1.858 136 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 136 A C 2.378 180.105 177.584 0.239 0.000 1.190 136 A CA 1.597 53.727 52.037 0.155 0.000 0.617 136 A CB -1.037 18.171 19.000 0.346 0.000 0.827 136 A HN 0.334 nan 8.150 nan 0.000 0.443 137 V N -0.045 120.017 119.914 0.247 0.000 2.343 137 V HA -0.183 3.936 4.120 -0.001 0.000 0.247 137 V C 2.771 179.070 176.094 0.342 0.000 1.051 137 V CA 1.994 64.476 62.300 0.303 0.000 1.036 137 V CB -1.397 30.570 31.823 0.240 0.000 0.654 137 V HN 0.630 nan 8.190 nan 0.000 0.451 138 G N -1.337 107.572 108.800 0.181 0.000 2.404 138 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.215 138 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.215 138 G C 1.323 176.449 174.900 0.377 0.000 1.174 138 G CA 0.907 46.126 45.100 0.198 0.000 0.780 138 G HN 0.621 nan 8.290 nan 0.000 0.537 139 H N -1.015 118.208 119.070 0.255 0.000 2.290 139 H HA -0.098 4.457 4.556 -0.001 0.000 0.298 139 H C 2.264 177.742 175.328 0.251 0.000 1.087 139 H CA 1.281 57.466 56.048 0.228 0.000 1.291 139 H CB -0.176 29.698 29.762 0.185 0.000 1.369 139 H HN 0.369 nan 8.280 nan 0.000 0.492 140 F N 1.806 121.932 119.950 0.294 0.000 2.095 140 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 140 F C 2.275 178.227 175.800 0.253 0.000 1.104 140 F CA 1.779 59.912 58.000 0.221 0.000 1.232 140 F CB -0.640 38.463 39.000 0.172 0.000 0.987 140 F HN -0.056 nan 8.300 nan 0.000 0.475 141 T N 1.663 116.347 114.554 0.215 0.000 2.708 141 T HA -0.189 4.160 4.350 -0.001 0.000 0.266 141 T C 1.845 176.532 174.700 -0.022 0.000 1.037 141 T CA 1.533 63.715 62.100 0.138 0.000 1.146 141 T CB -0.684 68.479 68.868 0.492 0.000 0.865 141 T HN 0.285 nan 8.240 nan 0.000 0.435 142 L N 1.730 123.042 121.223 0.147 0.000 2.017 142 L HA 0.086 4.425 4.340 -0.001 0.000 0.208 142 L C 2.581 179.435 176.870 -0.027 0.000 1.073 142 L CA 2.189 57.065 54.840 0.059 0.000 0.745 142 L CB -1.358 40.843 42.059 0.238 0.000 0.894 142 L HN 0.286 nan 8.230 nan 0.000 0.432 143 G N -1.413 107.382 108.800 -0.007 0.000 2.476 143 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.218 143 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.218 143 G C 1.589 176.399 174.900 -0.151 0.000 1.164 143 G CA 1.051 46.114 45.100 -0.062 0.000 0.768 143 G HN 0.502 nan 8.290 nan 0.000 0.560 144 S N -0.138 115.400 115.700 -0.270 0.000 2.353 144 S HA -0.134 4.335 4.470 -0.001 0.000 0.222 144 S C 2.523 177.002 174.600 -0.201 0.000 1.035 144 S CA 1.393 59.429 58.200 -0.273 0.000 1.025 144 S CB -0.355 62.628 63.200 -0.360 0.000 0.902 144 S HN 0.199 nan 8.310 nan 0.000 0.440 145 V N 1.884 121.658 119.914 -0.233 0.000 2.427 145 V HA -0.108 4.011 4.120 -0.001 0.000 0.248 145 V C 2.155 178.148 176.094 -0.168 0.000 1.051 145 V CA 1.275 63.438 62.300 -0.228 0.000 1.048 145 V CB -0.766 30.876 31.823 -0.302 0.000 0.666 145 V HN 0.362 nan 8.190 nan 0.000 0.456 146 L N 0.143 121.280 121.223 -0.144 0.000 2.012 146 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 146 L C 2.658 179.438 176.870 -0.149 0.000 1.073 146 L CA 2.349 57.119 54.840 -0.116 0.000 0.748 146 L CB -0.563 41.446 42.059 -0.083 0.000 0.891 146 L HN 0.448 nan 8.230 nan 0.000 0.431 147 E N -0.065 120.026 120.200 -0.183 0.000 2.077 147 E HA -0.293 4.056 4.350 -0.001 0.000 0.193 147 E C 1.864 178.277 176.600 -0.311 0.000 0.989 147 E CA 1.534 57.752 56.400 -0.304 0.000 0.800 147 E CB -0.063 29.471 29.700 -0.276 0.000 0.746 147 E HN 0.387 nan 8.360 nan 0.000 0.452 148 D N 0.369 120.684 120.400 -0.142 0.000 2.087 148 D HA -0.214 4.425 4.640 -0.001 0.000 0.192 148 D C 2.032 178.314 176.300 -0.031 0.000 0.993 148 D CA 1.585 55.565 54.000 -0.034 0.000 0.828 148 D CB -0.182 40.586 40.800 -0.053 0.000 0.968 148 D HN 0.320 nan 8.370 nan 0.000 0.448 149 Q N -0.240 119.515 119.800 -0.074 0.000 2.084 149 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 149 Q C 2.174 178.151 176.000 -0.037 0.000 0.978 149 Q CA 1.391 57.162 55.803 -0.054 0.000 0.844 149 Q CB -0.105 28.591 28.738 -0.070 0.000 0.898 149 Q HN 0.279 nan 8.270 nan 0.000 0.426 150 E N -0.147 120.005 120.200 -0.079 0.000 2.085 150 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 150 E C 1.814 178.425 176.600 0.019 0.000 0.994 150 E CA 1.259 57.618 56.400 -0.069 0.000 0.801 150 E CB 0.040 29.651 29.700 -0.149 0.000 0.743 150 E HN 0.377 nan 8.360 nan 0.000 0.453 151 H N 0.003 119.073 119.070 -0.001 0.000 2.389 151 H HA -0.018 4.537 4.556 -0.001 0.000 0.299 151 H C 2.033 177.367 175.328 0.009 0.000 1.081 151 H CA 1.368 57.424 56.048 0.015 0.000 1.345 151 H CB -0.165 29.624 29.762 0.045 0.000 1.393 151 H HN 0.319 nan 8.280 nan 0.000 0.520 152 Q N -0.028 119.845 119.800 0.123 0.000 2.096 152 Q HA -0.101 4.238 4.340 -0.001 0.000 0.204 152 Q C 2.421 178.445 176.000 0.040 0.000 0.982 152 Q CA 1.441 57.278 55.803 0.055 0.000 0.850 152 Q CB -0.016 28.733 28.738 0.019 0.000 0.901 152 Q HN 0.202 nan 8.270 nan 0.000 0.422 153 V N 1.074 121.010 119.914 0.037 0.000 2.568 153 V HA -0.191 3.928 4.120 -0.001 0.000 0.253 153 V C 1.117 177.231 176.094 0.034 0.000 1.072 153 V CA 1.135 63.450 62.300 0.026 0.000 1.084 153 V CB -0.816 31.017 31.823 0.017 0.000 0.676 153 V HN 0.285 nan 8.190 nan 0.000 0.469 154 A N 1.933 124.786 122.820 0.055 0.000 2.906 154 A HA 0.381 4.700 4.320 -0.001 0.000 0.289 154 A C 0.504 178.102 177.584 0.024 0.000 1.675 154 A CA -0.049 52.014 52.037 0.043 0.000 1.372 154 A CB -0.712 18.322 19.000 0.057 0.000 1.091 154 A HN 0.722 nan 8.150 nan 0.000 0.579 163 T N -0.545 114.000 114.554 -0.015 0.000 2.977 163 T HA -0.030 4.319 4.350 -0.001 0.000 0.271 163 T C 0.936 175.630 174.700 -0.009 0.000 1.105 163 T CA 1.610 63.701 62.100 -0.014 0.000 1.116 163 T CB -0.437 68.423 68.868 -0.014 0.000 0.878 163 T HN 0.277 nan 8.240 nan 0.000 0.509 164 D N 1.620 122.016 120.400 -0.007 0.000 2.324 164 D HA 0.102 4.742 4.640 -0.001 0.000 0.235 164 D C 1.790 178.088 176.300 -0.004 0.000 1.095 164 D CA 0.543 54.540 54.000 -0.004 0.000 0.871 164 D CB -0.045 40.753 40.800 -0.003 0.000 0.906 164 D HN 0.678 nan 8.370 nan 0.000 0.522 165 S N -1.245 114.451 115.700 -0.006 0.000 2.535 165 S HA 0.154 4.623 4.470 -0.001 0.000 0.214 165 S C 0.791 175.387 174.600 -0.006 0.000 0.980 165 S CA -0.342 57.855 58.200 -0.005 0.000 0.907 165 S CB 0.151 63.348 63.200 -0.006 0.000 0.790 165 S HN 0.023 nan 8.310 nan 0.000 0.510 166 M N 2.033 121.629 119.600 -0.007 0.000 2.423 166 M HA 0.522 5.001 4.480 -0.001 0.000 0.335 166 M C -2.745 173.552 176.300 -0.006 0.000 1.177 166 M CA -2.163 53.132 55.300 -0.008 0.000 1.038 166 M CB 0.709 33.302 32.600 -0.012 0.000 1.641 166 M HN -0.122 nan 8.290 nan 0.000 0.455 167 P HA 0.139 nan 4.420 nan 0.000 0.272 167 P C -2.029 175.268 177.300 -0.004 0.000 1.230 167 P CA -0.931 62.166 63.100 -0.005 0.000 0.788 167 P CB -0.261 31.436 31.700 -0.005 0.000 0.949 168 P HA -0.146 nan 4.420 nan 0.000 0.215 168 P C 1.533 178.832 177.300 -0.000 0.000 1.153 168 P CA 1.383 64.483 63.100 -0.000 0.000 0.853 168 P CB 0.117 31.817 31.700 0.001 0.000 0.788 169 L N -1.420 119.802 121.223 -0.001 0.000 2.109 169 L HA -0.085 4.254 4.340 -0.001 0.000 0.207 169 L C 2.544 179.411 176.870 -0.004 0.000 1.086 169 L CA 0.760 55.599 54.840 -0.002 0.000 0.760 169 L CB -0.573 41.485 42.059 -0.002 0.000 0.910 169 L HN -0.088 nan 8.230 nan 0.000 0.437 170 L N 0.017 121.235 121.223 -0.008 0.000 2.072 170 L HA -0.187 4.152 4.340 -0.001 0.000 0.205 170 L C 2.642 179.504 176.870 -0.013 0.000 1.079 170 L CA 1.657 56.488 54.840 -0.014 0.000 0.752 170 L CB -0.619 41.430 42.059 -0.016 0.000 0.906 170 L HN 0.159 nan 8.230 nan 0.000 0.436 171 R N -0.938 119.557 120.500 -0.009 0.000 2.094 171 R HA -0.256 4.084 4.340 -0.001 0.000 0.239 171 R C 2.373 178.669 176.300 -0.007 0.000 1.137 171 R CA 2.065 58.160 56.100 -0.009 0.000 0.943 171 R CB -0.309 29.988 30.300 -0.005 0.000 0.850 171 R HN 0.400 nan 8.270 nan 0.000 0.433 172 Q N -0.051 119.749 119.800 -0.000 0.000 2.050 172 Q HA -0.075 4.264 4.340 -0.001 0.000 0.202 172 Q C 1.994 177.996 176.000 0.005 0.000 0.980 172 Q CA 2.233 58.041 55.803 0.007 0.000 0.840 172 Q CB -0.379 28.367 28.738 0.014 0.000 0.898 172 Q HN 0.497 nan 8.270 nan 0.000 0.424 173 A N 0.469 123.292 122.820 0.004 0.000 1.884 173 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 173 A C 1.904 179.503 177.584 0.025 0.000 1.197 173 A CA 1.861 53.903 52.037 0.008 0.000 0.637 173 A CB -0.909 18.086 19.000 -0.007 0.000 0.827 173 A HN 0.419 nan 8.150 nan 0.000 0.450 174 I N -0.152 120.425 120.570 0.013 0.000 2.315 174 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 174 I C 2.342 178.474 176.117 0.026 0.000 1.117 174 I CA 1.527 62.857 61.300 0.051 0.000 1.404 174 I CB -1.736 36.269 38.000 0.008 0.000 1.071 174 I HN 0.471 nan 8.210 nan 0.000 0.419 175 E N 0.787 120.953 120.200 -0.057 0.000 2.038 175 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 175 E C 2.431 178.774 176.600 -0.428 0.000 1.000 175 E CA 1.073 57.357 56.400 -0.193 0.000 0.803 175 E CB -0.166 29.480 29.700 -0.090 0.000 0.750 175 E HN 0.383 nan 8.360 nan 0.000 0.448 176 L N 0.152 121.273 121.223 -0.169 0.000 2.043 176 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 176 L C 2.473 179.292 176.870 -0.085 0.000 1.075 176 L CA 1.358 56.154 54.840 -0.073 0.000 0.752 176 L CB -0.464 41.626 42.059 0.051 0.000 0.891 176 L HN 0.213 nan 8.230 nan 0.000 0.432 177 F N 1.177 121.036 119.950 -0.150 0.000 2.134 177 F HA -0.238 4.288 4.527 -0.001 0.000 0.299 177 F C 1.958 177.688 175.800 -0.117 0.000 1.097 177 F CA 1.868 59.809 58.000 -0.098 0.000 1.264 177 F CB -0.156 38.801 39.000 -0.070 0.000 1.001 177 F HN 0.064 nan 8.300 nan 0.000 0.479 178 D N -0.689 119.460 120.400 -0.418 0.000 2.178 178 D HA -0.166 4.474 4.640 -0.001 0.000 0.201 178 D C 2.090 178.182 176.300 -0.346 0.000 0.980 178 D CA 1.277 54.994 54.000 -0.471 0.000 0.842 178 D CB -0.239 40.414 40.800 -0.245 0.000 0.948 178 D HN 0.387 nan 8.370 nan 0.000 0.472 179 H N 0.707 119.673 119.070 -0.173 0.000 2.290 179 H HA -0.074 4.482 4.556 -0.001 0.000 0.298 179 H C 2.137 177.369 175.328 -0.160 0.000 1.087 179 H CA 1.201 57.173 56.048 -0.127 0.000 1.291 179 H CB -0.445 29.273 29.762 -0.073 0.000 1.369 179 H HN 0.316 nan 8.280 nan 0.000 0.492 180 Q N 0.836 120.594 119.800 -0.071 0.000 2.167 180 Q HA 0.086 4.426 4.340 -0.001 0.000 0.202 180 Q C 1.313 177.203 176.000 -0.184 0.000 0.970 180 Q CA 0.865 56.613 55.803 -0.092 0.000 0.855 180 Q CB -0.132 28.576 28.738 -0.049 0.000 0.911 180 Q HN 0.549 nan 8.270 nan 0.000 0.438 181 G N 0.375 108.926 108.800 -0.415 0.000 2.681 181 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.220 181 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.220 181 G C 0.461 175.137 174.900 -0.374 0.000 1.353 181 G CA 0.374 45.225 45.100 -0.415 0.000 0.872 181 G HN 0.491 nan 8.290 nan 0.000 0.557 182 A N -0.968 121.800 122.820 -0.086 0.000 2.081 182 A HA 0.373 4.692 4.320 -0.001 0.000 0.214 182 A C 1.963 179.655 177.584 0.181 0.000 1.158 182 A CA 1.875 54.014 52.037 0.170 0.000 0.724 182 A CB -0.224 18.883 19.000 0.178 0.000 0.826 182 A HN 0.914 nan 8.150 nan 0.000 0.463 183 E N 0.388 120.653 120.200 0.108 0.000 2.072 183 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 183 E C -0.826 175.925 176.600 0.253 0.000 0.985 183 E CA 1.268 57.771 56.400 0.171 0.000 0.801 183 E CB -0.454 29.305 29.700 0.098 0.000 0.750 183 E HN 0.423 nan 8.360 nan 0.000 0.452 184 P HA -0.098 nan 4.420 nan 0.000 0.216 184 P C 1.035 178.478 177.300 0.238 0.000 1.153 184 P CA 1.906 65.112 63.100 0.177 0.000 0.848 184 P CB -0.096 31.672 31.700 0.113 0.000 0.787 185 A N -0.429 122.564 122.820 0.289 0.000 1.865 185 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 185 A C 2.159 179.967 177.584 0.374 0.000 1.191 185 A CA 1.821 54.050 52.037 0.320 0.000 0.623 185 A CB -1.934 17.297 19.000 0.385 0.000 0.826 185 A HN 0.193 nan 8.150 nan 0.000 0.444 186 F N 0.615 120.712 119.950 0.245 0.000 2.095 186 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 186 F C 1.912 177.927 175.800 0.359 0.000 1.104 186 F CA 1.968 60.143 58.000 0.291 0.000 1.232 186 F CB -0.381 38.686 39.000 0.113 0.000 0.987 186 F HN 0.148 nan 8.300 nan 0.000 0.475 187 L N -0.483 120.784 121.223 0.074 0.000 2.056 187 L HA -0.245 4.095 4.340 -0.001 0.000 0.207 187 L C 2.764 179.581 176.870 -0.089 0.000 1.078 187 L CA 1.661 56.436 54.840 -0.108 0.000 0.749 187 L CB -1.111 40.998 42.059 0.085 0.000 0.901 187 L HN 0.355 nan 8.230 nan 0.000 0.433 188 H N 0.223 119.269 119.070 -0.039 0.000 2.357 188 H HA -0.117 4.438 4.556 -0.001 0.000 0.301 188 H C 2.001 177.251 175.328 -0.129 0.000 1.082 188 H CA 1.695 57.711 56.048 -0.054 0.000 1.342 188 H CB 0.103 29.872 29.762 0.010 0.000 1.389 188 H HN 0.301 nan 8.280 nan 0.000 0.511 189 G N 1.295 110.111 108.800 0.027 0.000 2.422 189 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 189 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 189 G C 1.831 176.264 174.900 -0.779 0.000 1.146 189 G CA 0.723 45.650 45.100 -0.288 0.000 0.769 189 G HN 0.391 nan 8.290 nan 0.000 0.547 190 L N 0.621 121.457 121.223 -0.645 0.000 2.046 190 L HA 0.007 4.347 4.340 -0.001 0.000 0.208 190 L C 2.598 179.209 176.870 -0.431 0.000 1.077 190 L CA 1.799 56.292 54.840 -0.578 0.000 0.747 190 L CB -0.427 41.316 42.059 -0.526 0.000 0.896 190 L HN 0.110 nan 8.230 nan 0.000 0.432 191 E N -0.542 119.431 120.200 -0.378 0.000 2.110 191 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 191 E C 2.263 178.646 176.600 -0.362 0.000 0.988 191 E CA 1.330 57.535 56.400 -0.324 0.000 0.804 191 E CB -0.324 29.188 29.700 -0.315 0.000 0.745 191 E HN 0.506 nan 8.360 nan 0.000 0.458 192 S N 1.221 116.658 115.700 -0.439 0.000 2.359 192 S HA -0.124 4.346 4.470 -0.001 0.000 0.224 192 S C 2.165 176.510 174.600 -0.425 0.000 1.035 192 S CA 0.822 58.791 58.200 -0.385 0.000 1.018 192 S CB -0.342 62.652 63.200 -0.343 0.000 0.876 192 S HN 0.185 nan 8.310 nan 0.000 0.448 193 L N 0.975 121.863 121.223 -0.558 0.000 1.990 193 L HA -0.185 4.155 4.340 -0.001 0.000 0.213 193 L C 2.309 178.521 176.870 -1.097 0.000 1.072 193 L CA 1.507 55.841 54.840 -0.844 0.000 0.755 193 L CB -0.574 41.043 42.059 -0.737 0.000 0.889 193 L HN 0.321 nan 8.230 nan 0.000 0.432 194 I N -0.818 119.421 120.570 -0.551 0.000 2.226 194 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 194 I C 2.687 178.800 176.117 -0.008 0.000 1.100 194 I CA 1.268 62.496 61.300 -0.120 0.000 1.374 194 I CB -0.281 37.707 38.000 -0.021 0.000 1.057 194 I HN 0.231 nan 8.210 nan 0.000 0.413 195 R N 0.419 120.840 120.500 -0.131 0.000 2.148 195 R HA -0.040 4.299 4.340 -0.001 0.000 0.223 195 R C 2.363 178.643 176.300 -0.033 0.000 1.088 195 R CA 1.127 57.191 56.100 -0.060 0.000 0.985 195 R CB -0.455 29.780 30.300 -0.108 0.000 0.880 195 R HN 0.414 nan 8.270 nan 0.000 0.451 196 G N 0.466 109.184 108.800 -0.137 0.000 2.421 196 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.217 196 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.217 196 G C 0.983 175.933 174.900 0.083 0.000 1.143 196 G CA 0.263 45.314 45.100 -0.082 0.000 0.784 196 G HN 0.115 nan 8.290 nan 0.000 0.541 197 F N 1.412 121.439 119.950 0.128 0.000 2.134 197 F HA 0.038 4.564 4.527 -0.001 0.000 0.299 197 F C 2.618 178.481 175.800 0.106 0.000 1.097 197 F CA 0.824 58.912 58.000 0.146 0.000 1.264 197 F CB -0.844 38.334 39.000 0.297 0.000 1.001 197 F HN 0.254 nan 8.300 nan 0.000 0.479 198 E N 0.064 120.539 120.200 0.458 0.000 2.085 198 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 198 E C 2.408 179.089 176.600 0.136 0.000 0.994 198 E CA 1.519 58.125 56.400 0.344 0.000 0.801 198 E CB -0.397 29.473 29.700 0.282 0.000 0.743 198 E HN 0.169 nan 8.360 nan 0.000 0.453 199 V N 1.351 121.326 119.914 0.100 0.000 2.295 199 V HA -0.304 3.816 4.120 -0.001 0.000 0.246 199 V C 2.267 178.375 176.094 0.025 0.000 1.049 199 V CA 1.960 64.288 62.300 0.047 0.000 1.024 199 V CB -0.525 31.317 31.823 0.032 0.000 0.648 199 V HN 0.265 nan 8.190 nan 0.000 0.447 200 Q N -0.950 118.873 119.800 0.038 0.000 2.170 200 Q HA -0.192 4.148 4.340 -0.001 0.000 0.203 200 Q C 2.240 178.195 176.000 -0.076 0.000 0.976 200 Q CA 1.235 57.041 55.803 0.006 0.000 0.858 200 Q CB -0.267 28.506 28.738 0.058 0.000 0.907 200 Q HN 0.408 nan 8.270 nan 0.000 0.433 201 L N 0.428 121.561 121.223 -0.149 0.000 2.079 201 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 201 L C 1.111 177.897 176.870 -0.141 0.000 1.081 201 L CA 1.552 56.235 54.840 -0.262 0.000 0.752 201 L CB -0.760 41.071 42.059 -0.380 0.000 0.896 201 L HN 0.141 nan 8.230 nan 0.000 0.433 202 T N 0.000 114.513 114.554 -0.068 0.000 3.816 202 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 202 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 202 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 202 T HN 0.000 nan 8.240 nan 0.000 0.658