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 3ng6_1_D DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLVVYPWTQR YFSGFGNLYN DATA SEQUENCE AEGIMSNANV AAHGIKVLHG LDRGMKNMDN IADAYTDLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAAVVSA LGKQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.824 176.094 -0.450 0.000 1.182 1 V CA 0.000 62.157 62.300 -0.238 0.000 1.235 1 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 2 E N -0.672 119.334 120.200 -0.323 0.000 7.289 2 E HA -0.150 4.200 4.350 0.000 0.000 0.402 2 E C -1.737 174.616 176.600 -0.412 0.000 0.630 2 E CA 1.578 57.839 56.400 -0.233 0.000 0.967 2 E CB -0.635 28.979 29.700 -0.143 0.000 0.933 2 E HN 0.679 nan 8.360 nan 0.000 0.285 3 W N 2.111 123.430 121.300 0.032 0.000 2.683 3 W HA 0.433 5.093 4.660 0.000 0.000 0.329 3 W C 0.432 176.965 176.519 0.024 0.000 1.037 3 W CA -0.575 56.791 57.345 0.034 0.000 1.232 3 W CB 1.504 30.989 29.460 0.041 0.000 1.390 3 W HN 0.478 nan 8.180 nan 0.000 0.465 4 T N -1.623 113.076 114.554 0.243 0.000 2.856 4 T HA 0.013 4.363 4.350 0.000 0.000 0.306 4 T C 0.867 175.658 174.700 0.151 0.000 1.062 4 T CA -0.130 62.060 62.100 0.151 0.000 1.083 4 T CB 1.090 70.020 68.868 0.103 0.000 0.984 4 T HN 0.399 nan 8.240 nan 0.000 0.542 5 D N 0.267 120.724 120.400 0.095 0.000 2.123 5 D HA -0.109 4.531 4.640 0.000 0.000 0.196 5 D C 1.957 178.291 176.300 0.057 0.000 0.992 5 D CA 1.266 55.306 54.000 0.066 0.000 0.833 5 D CB -0.142 40.685 40.800 0.044 0.000 0.954 5 D HN 0.646 nan 8.370 nan 0.000 0.455 6 K N 0.624 121.059 120.400 0.060 0.000 2.020 6 K HA -0.196 4.124 4.320 0.000 0.000 0.212 6 K C 1.957 178.594 176.600 0.061 0.000 1.050 6 K CA 1.381 57.698 56.287 0.050 0.000 0.929 6 K CB -0.011 32.517 32.500 0.047 0.000 0.714 6 K HN 0.247 nan 8.250 nan 0.000 0.443 7 E N -0.047 120.220 120.200 0.112 0.000 2.085 7 E HA -0.223 4.127 4.350 0.000 0.000 0.194 7 E C 2.227 178.851 176.600 0.040 0.000 0.994 7 E CA 1.168 57.658 56.400 0.151 0.000 0.801 7 E CB -0.130 29.784 29.700 0.356 0.000 0.743 7 E HN 0.263 nan 8.360 nan 0.000 0.453 8 R N 0.663 121.175 120.500 0.021 0.000 2.083 8 R HA -0.129 4.211 4.340 0.000 0.000 0.237 8 R C 2.654 178.902 176.300 -0.085 0.000 1.137 8 R CA 1.813 57.854 56.100 -0.098 0.000 0.951 8 R CB -0.190 30.079 30.300 -0.051 0.000 0.851 8 R HN 0.098 nan 8.270 nan 0.000 0.434 9 S N 0.891 116.574 115.700 -0.028 0.000 2.355 9 S HA -0.087 4.383 4.470 0.000 0.000 0.222 9 S C 2.046 176.638 174.600 -0.014 0.000 1.031 9 S CA 1.055 59.243 58.200 -0.021 0.000 0.993 9 S CB -0.321 62.878 63.200 -0.001 0.000 0.859 9 S HN 0.212 nan 8.310 nan 0.000 0.453 10 I N 1.755 122.326 120.570 0.002 0.000 2.118 10 I HA -0.209 3.961 4.170 0.000 0.000 0.241 10 I C 2.137 178.265 176.117 0.019 0.000 1.070 10 I CA 1.151 62.460 61.300 0.016 0.000 1.327 10 I CB -0.653 37.366 38.000 0.032 0.000 1.034 10 I HN 0.225 nan 8.210 nan 0.000 0.405 11 I N 0.618 121.183 120.570 -0.008 0.000 2.163 11 I HA -0.305 3.865 4.170 0.000 0.000 0.243 11 I C 2.872 179.007 176.117 0.031 0.000 1.085 11 I CA 1.627 62.921 61.300 -0.010 0.000 1.347 11 I CB -1.461 36.379 38.000 -0.266 0.000 1.044 11 I HN 0.237 nan 8.210 nan 0.000 0.408 12 S N 0.062 115.733 115.700 -0.048 0.000 2.368 12 S HA -0.224 4.246 4.470 0.000 0.000 0.225 12 S C 1.937 176.525 174.600 -0.021 0.000 1.030 12 S CA 1.716 59.893 58.200 -0.038 0.000 0.999 12 S CB -0.265 62.892 63.200 -0.071 0.000 0.844 12 S HN 0.436 nan 8.310 nan 0.000 0.459 13 D N 1.078 121.474 120.400 -0.007 0.000 2.087 13 D HA -0.103 4.537 4.640 0.000 0.000 0.192 13 D C 1.923 178.235 176.300 0.020 0.000 0.993 13 D CA 1.580 55.592 54.000 0.020 0.000 0.828 13 D CB -0.549 40.300 40.800 0.082 0.000 0.968 13 D HN 0.506 nan 8.370 nan 0.000 0.448 14 I N -0.417 120.163 120.570 0.016 0.000 2.118 14 I HA -0.319 3.851 4.170 0.000 0.000 0.241 14 I C 2.328 178.346 176.117 -0.165 0.000 1.070 14 I CA 1.062 62.307 61.300 -0.092 0.000 1.327 14 I CB -0.320 37.559 38.000 -0.201 0.000 1.034 14 I HN -0.003 nan 8.210 nan 0.000 0.405 15 F N 0.609 120.495 119.950 -0.107 0.000 2.186 15 F HA -0.225 4.302 4.527 0.000 0.000 0.299 15 F C 2.958 178.695 175.800 -0.106 0.000 1.090 15 F CA 1.647 59.594 58.000 -0.089 0.000 1.307 15 F CB -0.586 38.397 39.000 -0.028 0.000 1.019 15 F HN 0.122 nan 8.300 nan 0.000 0.489 16 S N -0.118 115.554 115.700 -0.047 0.000 2.365 16 S HA -0.256 4.215 4.470 0.000 0.000 0.225 16 S C 1.479 175.894 174.600 -0.309 0.000 1.039 16 S CA 1.787 59.838 58.200 -0.248 0.000 1.033 16 S CB -0.743 62.160 63.200 -0.496 0.000 0.887 16 S HN 0.530 nan 8.310 nan 0.000 0.447 17 H N -0.003 119.060 119.070 -0.010 0.000 2.507 17 H HA 0.402 4.959 4.556 0.000 0.000 0.294 17 H C 0.066 175.327 175.328 -0.112 0.000 1.064 17 H CA -0.176 55.847 56.048 -0.041 0.000 1.138 17 H CB -0.517 29.213 29.762 -0.053 0.000 1.515 17 H HN 0.475 nan 8.280 nan 0.000 0.547 18 M N 2.303 121.830 119.600 -0.120 0.000 2.146 18 M HA 0.062 4.543 4.480 0.000 0.000 0.352 18 M C -0.315 175.815 176.300 -0.284 0.000 1.343 18 M CA -0.358 54.733 55.300 -0.348 0.000 1.115 18 M CB 0.619 32.769 32.600 -0.749 0.000 1.657 18 M HN -0.141 nan 8.290 nan 0.000 0.471 19 D N 4.567 124.849 120.400 -0.198 0.000 2.483 19 D HA 0.048 4.688 4.640 0.000 0.000 0.220 19 D C 0.163 176.413 176.300 -0.083 0.000 1.173 19 D CA 0.184 54.147 54.000 -0.061 0.000 0.964 19 D CB 0.059 40.838 40.800 -0.035 0.000 1.046 19 D HN 0.637 nan 8.370 nan 0.000 0.517 20 Y N 1.102 121.371 120.300 -0.051 0.000 2.207 20 Y HA -0.168 4.382 4.550 0.000 0.000 0.287 20 Y C 1.919 177.797 175.900 -0.037 0.000 1.156 20 Y CA 0.978 59.019 58.100 -0.098 0.000 1.182 20 Y CB 0.044 38.373 38.460 -0.217 0.000 0.979 20 Y HN 0.318 nan 8.280 nan 0.000 0.521 21 D N -0.807 119.695 120.400 0.169 0.000 2.348 21 D HA -0.108 4.532 4.640 0.000 0.000 0.216 21 D C 1.487 177.817 176.300 0.050 0.000 0.970 21 D CA 1.188 55.252 54.000 0.108 0.000 0.889 21 D CB -0.114 40.745 40.800 0.098 0.000 0.912 21 D HN 0.459 nan 8.370 nan 0.000 0.524 22 D N -0.976 119.437 120.400 0.021 0.000 2.566 22 D HA -0.010 4.630 4.640 0.000 0.000 0.253 22 D C 1.926 178.204 176.300 -0.036 0.000 0.992 22 D CA 0.076 54.068 54.000 -0.012 0.000 0.940 22 D CB 0.296 41.080 40.800 -0.027 0.000 1.095 22 D HN -0.165 nan 8.370 nan 0.000 0.480 23 I N 1.273 121.800 120.570 -0.071 0.000 2.252 23 I HA -0.008 4.162 4.170 0.000 0.000 0.245 23 I C 2.496 178.581 176.117 -0.053 0.000 1.102 23 I CA 1.445 62.687 61.300 -0.097 0.000 1.385 23 I CB -1.661 36.231 38.000 -0.180 0.000 1.064 23 I HN 0.179 nan 8.210 nan 0.000 0.414 24 G N 2.289 111.075 108.800 -0.024 0.000 2.545 24 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 24 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 24 G C -0.453 174.457 174.900 0.017 0.000 1.218 24 G CA 0.830 45.939 45.100 0.015 0.000 0.787 24 G HN 0.292 nan 8.290 nan 0.000 0.571 25 P HA -0.043 nan 4.420 nan 0.000 0.215 25 P C 1.775 179.074 177.300 -0.002 0.000 1.153 25 P CA 1.456 64.565 63.100 0.015 0.000 0.853 25 P CB -0.027 31.681 31.700 0.014 0.000 0.788 26 K N -0.651 119.741 120.400 -0.013 0.000 2.097 26 K HA -0.061 4.259 4.320 0.000 0.000 0.206 26 K C 2.117 178.703 176.600 -0.024 0.000 1.049 26 K CA 1.469 57.741 56.287 -0.026 0.000 0.933 26 K CB -0.557 31.919 32.500 -0.040 0.000 0.717 26 K HN 0.057 nan 8.250 nan 0.000 0.442 27 A N 1.233 124.044 122.820 -0.014 0.000 1.872 27 A HA -0.122 4.198 4.320 0.000 0.000 0.214 27 A C 2.053 179.646 177.584 0.015 0.000 1.187 27 A CA 0.986 53.025 52.037 0.002 0.000 0.614 27 A CB -0.406 18.605 19.000 0.018 0.000 0.826 27 A HN 0.214 nan 8.150 nan 0.000 0.442 28 L N 0.741 121.973 121.223 0.016 0.000 2.109 28 L HA -0.085 4.255 4.340 0.000 0.000 0.207 28 L C 2.623 179.475 176.870 -0.030 0.000 1.086 28 L CA 2.568 57.413 54.840 0.008 0.000 0.760 28 L CB -0.656 41.406 42.059 0.005 0.000 0.910 28 L HN 0.444 nan 8.230 nan 0.000 0.437 29 S N -0.162 115.519 115.700 -0.030 0.000 2.353 29 S HA -0.300 4.170 4.470 0.000 0.000 0.222 29 S C 2.125 176.694 174.600 -0.052 0.000 1.035 29 S CA 1.372 59.547 58.200 -0.041 0.000 1.025 29 S CB -0.819 62.363 63.200 -0.029 0.000 0.902 29 S HN 0.564 nan 8.310 nan 0.000 0.440 30 R N 0.612 121.082 120.500 -0.049 0.000 2.105 30 R HA -0.141 4.199 4.340 0.000 0.000 0.239 30 R C 2.595 178.836 176.300 -0.098 0.000 1.135 30 R CA 1.595 57.651 56.100 -0.073 0.000 0.967 30 R CB -1.016 29.248 30.300 -0.060 0.000 0.861 30 R HN 0.543 nan 8.270 nan 0.000 0.442 31 C N 0.409 119.684 119.300 -0.041 0.000 2.425 31 C HA 0.004 4.464 4.460 0.000 0.000 0.277 31 C C 2.451 177.396 174.990 -0.076 0.000 1.280 31 C CA 0.623 59.643 59.018 0.002 0.000 1.744 31 C CB -0.988 26.806 27.740 0.091 0.000 1.989 31 C HN 0.621 nan 8.230 nan 0.000 0.491 32 L N 0.449 121.626 121.223 -0.077 0.000 2.376 32 L HA -0.020 4.320 4.340 0.000 0.000 0.219 32 L C 2.551 179.343 176.870 -0.131 0.000 1.133 32 L CA 1.224 56.007 54.840 -0.094 0.000 0.816 32 L CB -0.394 41.624 42.059 -0.067 0.000 0.933 32 L HN 0.481 nan 8.230 nan 0.000 0.449 33 V N -2.314 117.513 119.914 -0.146 0.000 2.825 33 V HA -0.007 4.113 4.120 0.000 0.000 0.246 33 V C 1.893 177.851 176.094 -0.227 0.000 1.068 33 V CA 0.807 63.020 62.300 -0.145 0.000 1.088 33 V CB 0.786 32.546 31.823 -0.106 0.000 0.733 33 V HN 0.124 nan 8.190 nan 0.000 0.468 34 V N 0.095 119.791 119.914 -0.364 0.000 3.052 34 V HA 0.181 4.302 4.120 0.000 0.000 0.254 34 V C 0.509 176.092 176.094 -0.852 0.000 1.100 34 V CA 0.809 62.753 62.300 -0.592 0.000 1.112 34 V CB -0.484 30.868 31.823 -0.785 0.000 0.738 34 V HN 0.682 nan 8.190 nan 0.000 0.469 35 Y N -0.982 119.029 120.300 -0.482 0.000 2.535 35 Y HA 0.406 4.957 4.550 0.000 0.000 0.351 35 Y C -2.075 173.175 175.900 -1.084 0.000 1.050 35 Y CA -3.024 54.368 58.100 -1.180 0.000 1.168 35 Y CB 0.377 38.150 38.460 -1.145 0.000 1.116 35 Y HN 0.139 nan 8.280 nan 0.000 0.654 36 P HA -0.178 nan 4.420 nan 0.000 0.221 36 P C 1.207 178.457 177.300 -0.084 0.000 1.145 36 P CA 1.689 64.674 63.100 -0.190 0.000 0.795 36 P CB -0.070 31.619 31.700 -0.018 0.000 0.775 37 W N -0.136 121.205 121.300 0.067 0.000 2.421 37 W HA -0.084 4.576 4.660 -0.000 0.000 0.270 37 W C 1.512 178.030 176.519 -0.002 0.000 1.233 37 W CA 1.391 58.742 57.345 0.009 0.000 1.226 37 W CB -2.516 26.947 29.460 0.006 0.000 1.121 37 W HN -0.053 nan 8.180 nan 0.000 0.579 38 T N -1.658 112.798 114.554 -0.163 0.000 3.113 38 T HA -0.101 4.249 4.350 0.000 0.000 0.263 38 T C 1.463 176.253 174.700 0.151 0.000 1.143 38 T CA 1.174 63.328 62.100 0.091 0.000 1.090 38 T CB -0.461 68.461 68.868 0.091 0.000 0.922 38 T HN 0.454 nan 8.240 nan 0.000 0.521 39 Q N 0.926 120.750 119.800 0.041 0.000 2.364 39 Q HA -0.068 4.272 4.340 0.000 0.000 0.207 39 Q C 2.488 178.479 176.000 -0.015 0.000 0.970 39 Q CA 1.014 56.857 55.803 0.067 0.000 0.888 39 Q CB -0.280 28.459 28.738 0.001 0.000 0.951 39 Q HN 0.760 nan 8.270 nan 0.000 0.469 40 R N 0.111 120.503 120.500 -0.179 0.000 2.091 40 R HA -0.192 4.148 4.340 0.000 0.000 0.238 40 R C 1.079 177.124 176.300 -0.425 0.000 1.136 40 R CA 1.680 57.571 56.100 -0.350 0.000 0.959 40 R CB -0.522 29.460 30.300 -0.530 0.000 0.856 40 R HN 0.295 nan 8.270 nan 0.000 0.437 41 Y N -0.525 119.626 120.300 -0.249 0.000 2.578 41 Y HA 0.086 4.636 4.550 0.000 0.000 0.297 41 Y C 0.186 175.529 175.900 -0.928 0.000 1.176 41 Y CA -0.066 57.691 58.100 -0.572 0.000 1.315 41 Y CB 0.263 38.281 38.460 -0.737 0.000 1.031 41 Y HN -0.008 nan 8.280 nan 0.000 0.524 42 F N -1.310 118.502 119.950 -0.230 0.000 2.739 42 F HA 0.256 4.783 4.527 0.000 0.000 0.345 42 F C 1.158 176.830 175.800 -0.213 0.000 1.373 42 F CA -0.622 57.073 58.000 -0.508 0.000 1.160 42 F CB 0.220 38.707 39.000 -0.855 0.000 1.137 42 F HN -0.139 nan 8.300 nan 0.000 0.524 43 S N 0.062 115.745 115.700 -0.027 0.000 2.383 43 S HA -0.116 4.354 4.470 0.000 0.000 0.227 43 S C 2.343 177.004 174.600 0.102 0.000 1.026 43 S CA 1.274 59.487 58.200 0.021 0.000 0.981 43 S CB -0.317 62.874 63.200 -0.015 0.000 0.818 43 S HN 0.634 nan 8.310 nan 0.000 0.472 44 G N 0.053 108.953 108.800 0.165 0.000 2.744 44 G HA2 0.015 3.975 3.960 0.000 0.000 0.211 44 G HA3 0.015 3.975 3.960 0.000 0.000 0.211 44 G C 0.777 175.874 174.900 0.329 0.000 1.143 44 G CA -0.115 45.114 45.100 0.216 0.000 0.788 44 G HN 0.385 nan 8.290 nan 0.000 0.534 45 F N 1.340 121.337 119.950 0.077 0.000 2.451 45 F HA 0.215 4.742 4.527 0.000 0.000 0.299 45 F C 2.066 177.881 175.800 0.025 0.000 1.101 45 F CA 0.306 58.347 58.000 0.067 0.000 1.436 45 F CB -0.191 38.867 39.000 0.096 0.000 1.074 45 F HN 0.352 nan 8.300 nan 0.000 0.553 46 G N 0.127 109.028 108.800 0.169 0.000 2.578 46 G HA2 -0.314 3.646 3.960 0.000 0.000 0.232 46 G HA3 -0.314 3.646 3.960 0.000 0.000 0.232 46 G C -0.044 174.846 174.900 -0.015 0.000 1.176 46 G CA -0.228 44.918 45.100 0.076 0.000 0.968 46 G HN 0.339 nan 8.290 nan 0.000 0.583 47 N N 1.111 119.807 118.700 -0.006 0.000 2.427 47 N HA 0.412 5.152 4.740 0.000 0.000 0.269 47 N C 1.271 176.680 175.510 -0.168 0.000 1.235 47 N CA 0.098 53.095 53.050 -0.089 0.000 0.934 47 N CB 0.043 38.609 38.487 0.131 0.000 1.121 47 N HN 0.490 nan 8.380 nan 0.000 0.480 48 L N 3.303 124.261 121.223 -0.442 0.000 2.817 48 L HA 0.112 4.452 4.340 0.000 0.000 0.248 48 L C 0.855 177.625 176.870 -0.167 0.000 1.133 48 L CA -0.299 54.400 54.840 -0.234 0.000 0.935 48 L CB -0.099 41.844 42.059 -0.193 0.000 1.266 48 L HN 0.654 nan 8.230 nan 0.000 0.535 49 Y N 1.995 122.313 120.300 0.031 0.000 2.172 49 Y HA -0.320 4.230 4.550 0.000 0.000 0.280 49 Y C 1.115 177.023 175.900 0.014 0.000 1.209 49 Y CA 1.238 59.352 58.100 0.022 0.000 1.171 49 Y CB -0.417 38.056 38.460 0.021 0.000 0.965 49 Y HN 0.541 nan 8.280 nan 0.000 0.520 50 N N -3.020 115.764 118.700 0.140 0.000 3.204 50 N HA 0.514 5.254 4.740 0.000 0.000 0.285 50 N C 0.285 175.817 175.510 0.037 0.000 1.536 50 N CA -0.240 52.857 53.050 0.078 0.000 0.832 50 N CB 0.350 38.882 38.487 0.075 0.000 1.645 50 N HN -0.096 nan 8.380 nan 0.000 0.586 51 A N 0.159 122.990 122.820 0.018 0.000 1.841 51 A HA -0.104 4.216 4.320 0.000 0.000 0.214 51 A C 1.612 179.198 177.584 0.004 0.000 1.195 51 A CA 1.811 53.847 52.037 -0.002 0.000 0.611 51 A CB -1.237 17.756 19.000 -0.012 0.000 0.835 51 A HN 0.787 nan 8.150 nan 0.000 0.443 52 E N -0.155 120.052 120.200 0.011 0.000 2.086 52 E HA -0.178 4.172 4.350 0.000 0.000 0.205 52 E C 2.031 178.642 176.600 0.019 0.000 1.027 52 E CA 1.606 58.013 56.400 0.013 0.000 0.830 52 E CB -0.766 28.944 29.700 0.017 0.000 0.751 52 E HN 0.576 nan 8.360 nan 0.000 0.456 53 G N 0.222 109.043 108.800 0.036 0.000 2.442 53 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 53 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 53 G C 1.631 176.547 174.900 0.027 0.000 1.141 53 G CA 0.894 46.022 45.100 0.046 0.000 0.763 53 G HN 0.159 nan 8.290 nan 0.000 0.554 54 I N -0.166 120.412 120.570 0.014 0.000 2.286 54 I HA -0.037 4.134 4.170 0.000 0.000 0.245 54 I C 2.771 178.887 176.117 -0.002 0.000 1.104 54 I CA 0.811 62.112 61.300 0.001 0.000 1.397 54 I CB -0.059 37.931 38.000 -0.016 0.000 1.072 54 I HN 0.106 nan 8.210 nan 0.000 0.417 55 M N -0.131 119.466 119.600 -0.004 0.000 2.279 55 M HA -0.156 4.325 4.480 0.000 0.000 0.264 55 M C 1.682 177.980 176.300 -0.003 0.000 1.062 55 M CA 1.549 56.844 55.300 -0.007 0.000 1.099 55 M CB -0.133 32.462 32.600 -0.009 0.000 1.394 55 M HN 0.302 nan 8.290 nan 0.000 0.426 56 S N -1.486 114.216 115.700 0.003 0.000 2.664 56 S HA 0.197 4.667 4.470 0.000 0.000 0.245 56 S C 0.107 174.708 174.600 0.003 0.000 1.019 56 S CA -0.822 57.380 58.200 0.003 0.000 0.996 56 S CB -0.423 62.781 63.200 0.007 0.000 0.878 56 S HN 0.347 nan 8.310 nan 0.000 0.493 57 N N 1.875 120.577 118.700 0.003 0.000 2.406 57 N HA 0.374 5.114 4.740 0.000 0.000 0.251 57 N C 1.129 176.621 175.510 -0.029 0.000 1.069 57 N CA 0.417 53.465 53.050 -0.004 0.000 0.947 57 N CB 1.486 39.983 38.487 0.017 0.000 1.111 57 N HN 0.308 nan 8.380 nan 0.000 0.497 58 A N 4.824 127.614 122.820 -0.049 0.000 1.902 58 A HA -0.186 4.134 4.320 0.000 0.000 0.217 58 A C 1.802 179.307 177.584 -0.133 0.000 1.181 58 A CA 1.282 53.279 52.037 -0.066 0.000 0.623 58 A CB -0.343 18.622 19.000 -0.058 0.000 0.818 58 A HN 0.733 nan 8.150 nan 0.000 0.443 59 N N 0.142 118.688 118.700 -0.256 0.000 2.149 59 N HA -0.120 4.620 4.740 0.000 0.000 0.188 59 N C 1.549 176.734 175.510 -0.541 0.000 1.019 59 N CA 1.533 54.221 53.050 -0.604 0.000 0.857 59 N CB -0.564 37.299 38.487 -1.039 0.000 0.997 59 N HN 0.274 nan 8.380 nan 0.000 0.426 60 V N 0.952 120.785 119.914 -0.135 0.000 2.427 60 V HA -0.164 3.957 4.120 0.000 0.000 0.248 60 V C 2.309 178.463 176.094 0.101 0.000 1.051 60 V CA 1.673 64.076 62.300 0.172 0.000 1.048 60 V CB -1.025 30.860 31.823 0.103 0.000 0.666 60 V HN 0.305 nan 8.190 nan 0.000 0.456 61 A N 0.425 123.260 122.820 0.024 0.000 1.845 61 A HA -0.145 4.175 4.320 0.000 0.000 0.215 61 A C 2.477 180.093 177.584 0.053 0.000 1.195 61 A CA 2.286 54.340 52.037 0.029 0.000 0.616 61 A CB -1.068 17.936 19.000 0.008 0.000 0.832 61 A HN 0.569 nan 8.150 nan 0.000 0.443 62 A N -1.170 121.669 122.820 0.032 0.000 1.940 62 A HA -0.242 4.078 4.320 0.000 0.000 0.219 62 A C 2.055 179.716 177.584 0.129 0.000 1.176 62 A CA 2.361 54.432 52.037 0.057 0.000 0.631 62 A CB -0.904 18.104 19.000 0.013 0.000 0.814 62 A HN 0.808 nan 8.150 nan 0.000 0.446 63 H N -0.700 118.443 119.070 0.122 0.000 2.395 63 H HA 0.064 4.620 4.556 0.000 0.000 0.299 63 H C 2.131 177.574 175.328 0.193 0.000 1.070 63 H CA 1.612 57.810 56.048 0.251 0.000 1.356 63 H CB -0.449 29.629 29.762 0.527 0.000 1.401 63 H HN 0.338 nan 8.280 nan 0.000 0.524 64 G N 0.508 109.362 108.800 0.091 0.000 2.418 64 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 64 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 64 G C 1.745 176.661 174.900 0.026 0.000 1.158 64 G CA 0.950 46.067 45.100 0.028 0.000 0.771 64 G HN 0.467 nan 8.290 nan 0.000 0.545 65 I N 0.065 120.674 120.570 0.065 0.000 2.361 65 I HA -0.149 4.021 4.170 0.000 0.000 0.251 65 I C 2.746 178.970 176.117 0.177 0.000 1.133 65 I CA 1.206 62.579 61.300 0.122 0.000 1.413 65 I CB -0.103 37.986 38.000 0.147 0.000 1.073 65 I HN 0.122 nan 8.210 nan 0.000 0.424 66 K N 0.473 120.934 120.400 0.101 0.000 2.025 66 K HA -0.113 4.208 4.320 0.000 0.000 0.207 66 K C 2.058 178.697 176.600 0.066 0.000 1.049 66 K CA 1.080 57.420 56.287 0.089 0.000 0.933 66 K CB -0.092 32.405 32.500 -0.004 0.000 0.714 66 K HN 0.019 nan 8.250 nan 0.000 0.438 67 V N 1.106 120.977 119.914 -0.072 0.000 2.392 67 V HA -0.232 3.888 4.120 0.000 0.000 0.249 67 V C 2.092 178.260 176.094 0.124 0.000 1.059 67 V CA 1.482 63.790 62.300 0.013 0.000 1.051 67 V CB -0.277 31.539 31.823 -0.012 0.000 0.658 67 V HN 0.304 nan 8.190 nan 0.000 0.455 68 L N -1.044 120.261 121.223 0.137 0.000 2.156 68 L HA -0.087 4.253 4.340 0.000 0.000 0.208 68 L C 2.391 179.454 176.870 0.322 0.000 1.095 68 L CA 1.763 56.730 54.840 0.212 0.000 0.770 68 L CB -0.727 41.429 42.059 0.162 0.000 0.914 68 L HN 0.371 nan 8.230 nan 0.000 0.439 69 H N -1.017 118.220 119.070 0.278 0.000 2.457 69 H HA 0.030 4.586 4.556 0.000 0.000 0.294 69 H C 2.036 177.456 175.328 0.154 0.000 1.064 69 H CA 1.014 57.148 56.048 0.144 0.000 1.330 69 H CB -0.290 29.450 29.762 -0.038 0.000 1.395 69 H HN 0.441 nan 8.280 nan 0.000 0.541 70 G N 0.672 109.635 108.800 0.272 0.000 2.462 70 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 70 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 70 G C 1.830 176.923 174.900 0.323 0.000 1.121 70 G CA 0.285 45.529 45.100 0.241 0.000 0.758 70 G HN 0.311 nan 8.290 nan 0.000 0.559 71 L N 0.202 121.642 121.223 0.362 0.000 2.291 71 L HA 0.002 4.342 4.340 0.000 0.000 0.214 71 L C 2.304 179.381 176.870 0.345 0.000 1.120 71 L CA 0.475 55.585 54.840 0.449 0.000 0.799 71 L CB -0.251 42.186 42.059 0.630 0.000 0.925 71 L HN 0.075 nan 8.230 nan 0.000 0.446 72 D N 0.722 121.246 120.400 0.208 0.000 2.116 72 D HA -0.223 4.417 4.640 0.000 0.000 0.193 72 D C 2.167 178.434 176.300 -0.055 0.000 0.998 72 D CA 1.511 55.506 54.000 -0.009 0.000 0.836 72 D CB -0.198 40.639 40.800 0.063 0.000 0.951 72 D HN 0.433 nan 8.370 nan 0.000 0.449 73 R N 0.600 121.078 120.500 -0.036 0.000 2.091 73 R HA -0.085 4.255 4.340 0.000 0.000 0.238 73 R C 2.417 178.684 176.300 -0.055 0.000 1.136 73 R CA 1.662 57.680 56.100 -0.137 0.000 0.959 73 R CB -1.256 28.846 30.300 -0.329 0.000 0.856 73 R HN 0.164 nan 8.270 nan 0.000 0.437 74 G N 2.514 111.424 108.800 0.183 0.000 2.446 74 G HA2 -0.328 3.632 3.960 0.000 0.000 0.217 74 G HA3 -0.328 3.632 3.960 0.000 0.000 0.217 74 G C 1.677 176.789 174.900 0.353 0.000 1.168 74 G CA 1.371 46.771 45.100 0.499 0.000 0.771 74 G HN 0.546 nan 8.290 nan 0.000 0.551 75 M N -0.670 118.982 119.600 0.088 0.000 2.374 75 M HA 0.313 4.793 4.480 0.000 0.000 0.264 75 M C 1.913 178.024 176.300 -0.316 0.000 1.067 75 M CA 1.667 56.688 55.300 -0.467 0.000 1.103 75 M CB 0.038 32.002 32.600 -1.060 0.000 1.402 75 M HN 0.010 nan 8.290 nan 0.000 0.444 76 K N 0.122 120.406 120.400 -0.192 0.000 2.393 76 K HA 0.140 4.460 4.320 0.000 0.000 0.193 76 K C 0.460 177.008 176.600 -0.087 0.000 1.026 76 K CA 0.070 56.270 56.287 -0.144 0.000 1.064 76 K CB 0.213 32.639 32.500 -0.123 0.000 0.833 76 K HN 0.326 nan 8.250 nan 0.000 0.521 77 N N 0.740 119.412 118.700 -0.046 0.000 2.622 77 N HA 0.096 4.836 4.740 0.000 0.000 0.304 77 N C 0.553 176.104 175.510 0.068 0.000 1.844 77 N CA 0.020 53.071 53.050 0.002 0.000 0.886 77 N CB 0.441 38.923 38.487 -0.008 0.000 1.366 77 N HN -0.015 nan 8.380 nan 0.000 0.491 78 M N -0.587 119.020 119.600 0.012 0.000 2.267 78 M HA -0.059 4.421 4.480 0.000 0.000 0.263 78 M C 0.262 176.714 176.300 0.254 0.000 1.063 78 M CA 1.268 56.580 55.300 0.019 0.000 1.090 78 M CB -0.174 32.236 32.600 -0.316 0.000 1.392 78 M HN 0.179 nan 8.290 nan 0.000 0.422 79 D N -0.309 120.204 120.400 0.188 0.000 2.342 79 D HA 0.041 4.681 4.640 0.000 0.000 0.221 79 D C 0.344 176.745 176.300 0.169 0.000 1.101 79 D CA 0.213 54.352 54.000 0.232 0.000 0.837 79 D CB 0.074 40.974 40.800 0.166 0.000 0.938 79 D HN 0.246 nan 8.370 nan 0.000 0.508 80 N N 0.806 119.601 118.700 0.158 0.000 2.622 80 N HA 0.121 4.861 4.740 0.000 0.000 0.293 80 N C 0.821 176.418 175.510 0.146 0.000 1.788 80 N CA -0.142 52.981 53.050 0.121 0.000 0.860 80 N CB -0.006 38.525 38.487 0.073 0.000 1.388 80 N HN -0.047 nan 8.380 nan 0.000 0.496 81 I N -0.059 120.638 120.570 0.211 0.000 2.361 81 I HA -0.173 3.997 4.170 0.000 0.000 0.251 81 I C 2.250 178.519 176.117 0.253 0.000 1.133 81 I CA 1.132 62.600 61.300 0.279 0.000 1.413 81 I CB -0.065 38.091 38.000 0.260 0.000 1.073 81 I HN 0.305 nan 8.210 nan 0.000 0.424 82 A N 0.958 123.868 122.820 0.149 0.000 1.851 82 A HA -0.273 4.047 4.320 0.000 0.000 0.216 82 A C 1.934 179.588 177.584 0.117 0.000 1.195 82 A CA 2.401 54.505 52.037 0.111 0.000 0.622 82 A CB -0.771 18.271 19.000 0.070 0.000 0.831 82 A HN 0.323 nan 8.150 nan 0.000 0.444 83 D N -0.231 120.222 120.400 0.088 0.000 2.144 83 D HA 0.020 4.660 4.640 0.000 0.000 0.199 83 D C 2.114 178.433 176.300 0.031 0.000 0.984 83 D CA 1.433 55.465 54.000 0.054 0.000 0.834 83 D CB -0.287 40.534 40.800 0.037 0.000 0.955 83 D HN 0.435 nan 8.370 nan 0.000 0.465 84 A N -0.593 122.241 122.820 0.024 0.000 2.019 84 A HA -0.154 4.166 4.320 0.000 0.000 0.219 84 A C 1.133 178.554 177.584 -0.271 0.000 1.164 84 A CA 1.061 53.015 52.037 -0.138 0.000 0.644 84 A CB -0.548 18.330 19.000 -0.203 0.000 0.805 84 A HN 0.344 nan 8.150 nan 0.000 0.449 85 Y N -1.638 118.656 120.300 -0.010 0.000 2.531 85 Y HA 0.121 4.671 4.550 0.000 0.000 0.249 85 Y C 2.280 178.173 175.900 -0.012 0.000 1.168 85 Y CA 0.320 58.407 58.100 -0.021 0.000 1.226 85 Y CB -0.115 38.308 38.460 -0.062 0.000 1.177 85 Y HN 0.166 nan 8.280 nan 0.000 0.527 86 T N 0.181 114.795 114.554 0.101 0.000 2.665 86 T HA -0.199 4.152 4.350 0.000 0.000 0.268 86 T C 1.244 175.973 174.700 0.047 0.000 1.035 86 T CA 2.251 64.391 62.100 0.067 0.000 1.151 86 T CB -0.168 68.726 68.868 0.045 0.000 0.862 86 T HN 0.325 nan 8.240 nan 0.000 0.438 87 D N 0.713 121.131 120.400 0.030 0.000 2.078 87 D HA -0.007 4.634 4.640 0.000 0.000 0.193 87 D C 2.147 178.471 176.300 0.039 0.000 0.990 87 D CA 0.643 54.653 54.000 0.016 0.000 0.827 87 D CB -0.539 40.260 40.800 -0.003 0.000 0.975 87 D HN 0.211 nan 8.370 nan 0.000 0.451 88 L N 0.403 121.676 121.223 0.082 0.000 2.051 88 L HA -0.266 4.074 4.340 0.000 0.000 0.214 88 L C 2.434 179.462 176.870 0.263 0.000 1.076 88 L CA 1.339 56.285 54.840 0.177 0.000 0.758 88 L CB -0.417 41.794 42.059 0.252 0.000 0.890 88 L HN 0.091 nan 8.230 nan 0.000 0.433 89 S N -1.091 114.708 115.700 0.165 0.000 2.353 89 S HA -0.230 4.240 4.470 0.000 0.000 0.222 89 S C 1.916 176.511 174.600 -0.007 0.000 1.035 89 S CA 2.210 60.484 58.200 0.123 0.000 1.025 89 S CB -0.195 63.048 63.200 0.072 0.000 0.902 89 S HN 0.460 nan 8.310 nan 0.000 0.440 90 T N 2.564 117.090 114.554 -0.048 0.000 2.720 90 T HA -0.110 4.241 4.350 0.000 0.000 0.268 90 T C 1.694 176.317 174.700 -0.129 0.000 1.037 90 T CA 1.506 63.535 62.100 -0.119 0.000 1.144 90 T CB -0.565 68.266 68.868 -0.061 0.000 0.864 90 T HN 0.347 nan 8.240 nan 0.000 0.444 91 L N 0.531 121.708 121.223 -0.076 0.000 2.012 91 L HA -0.140 4.200 4.340 0.000 0.000 0.210 91 L C 2.133 178.887 176.870 -0.193 0.000 1.073 91 L CA 2.024 56.781 54.840 -0.139 0.000 0.748 91 L CB -0.626 41.337 42.059 -0.160 0.000 0.891 91 L HN 0.355 nan 8.230 nan 0.000 0.431 92 H N -2.016 117.030 119.070 -0.041 0.000 2.428 92 H HA -0.058 4.498 4.556 0.000 0.000 0.296 92 H C 2.433 177.704 175.328 -0.095 0.000 1.062 92 H CA 1.407 57.472 56.048 0.028 0.000 1.350 92 H CB 0.069 30.016 29.762 0.307 0.000 1.403 92 H HN 0.450 nan 8.280 nan 0.000 0.533 93 S N 0.013 115.550 115.700 -0.270 0.000 2.356 93 S HA -0.072 4.398 4.470 0.000 0.000 0.219 93 S C 1.793 176.150 174.600 -0.406 0.000 1.036 93 S CA 0.862 58.692 58.200 -0.617 0.000 0.965 93 S CB 0.139 62.534 63.200 -1.342 0.000 0.864 93 S HN 0.450 nan 8.310 nan 0.000 0.471 94 E N -0.110 119.867 120.200 -0.371 0.000 2.340 94 E HA 0.108 4.458 4.350 0.000 0.000 0.194 94 E C 1.916 178.228 176.600 -0.480 0.000 0.996 94 E CA 0.398 56.585 56.400 -0.356 0.000 0.869 94 E CB 0.206 29.797 29.700 -0.181 0.000 0.835 94 E HN 0.389 nan 8.360 nan 0.000 0.493 95 K N 0.207 120.383 120.400 -0.373 0.000 2.190 95 K HA 0.163 4.483 4.320 0.000 0.000 0.202 95 K C 1.831 178.289 176.600 -0.237 0.000 1.045 95 K CA 0.306 56.438 56.287 -0.258 0.000 0.976 95 K CB 0.425 32.838 32.500 -0.145 0.000 0.849 95 K HN -0.025 nan 8.250 nan 0.000 0.468 96 L N 0.001 121.093 121.223 -0.218 0.000 2.477 96 L HA 0.121 4.461 4.340 0.000 0.000 0.220 96 L C -0.274 176.644 176.870 0.081 0.000 1.106 96 L CA 0.049 54.851 54.840 -0.064 0.000 0.851 96 L CB -0.386 41.598 42.059 -0.125 0.000 0.994 96 L HN 0.373 nan 8.230 nan 0.000 0.462 97 H N -0.399 118.692 119.070 0.035 0.000 2.692 97 H HA -0.106 4.450 4.556 0.000 0.000 0.316 97 H C -0.194 175.204 175.328 0.116 0.000 1.176 97 H CA 0.043 56.149 56.048 0.097 0.000 1.142 97 H CB -1.854 27.968 29.762 0.101 0.000 1.475 97 H HN 0.099 nan 8.280 nan 0.000 0.423 98 V N 1.542 121.488 119.914 0.054 0.000 2.461 98 V HA 0.008 4.128 4.120 0.000 0.000 0.275 98 V C 1.034 177.001 176.094 -0.212 0.000 1.047 98 V CA -0.384 61.712 62.300 -0.339 0.000 0.955 98 V CB 1.746 33.298 31.823 -0.452 0.000 0.988 98 V HN 0.301 nan 8.190 nan 0.000 0.471 99 D N 8.440 128.747 120.400 -0.155 0.000 2.389 99 D HA 0.072 4.712 4.640 0.000 0.000 0.263 99 D C -1.209 174.763 176.300 -0.547 0.000 1.255 99 D CA -1.750 52.128 54.000 -0.204 0.000 0.914 99 D CB 1.620 42.422 40.800 0.002 0.000 1.116 99 D HN 0.282 nan 8.370 nan 0.000 0.502 100 P HA -0.113 nan 4.420 nan 0.000 0.231 100 P C 0.761 177.743 177.300 -0.530 0.000 1.158 100 P CA 0.568 63.114 63.100 -0.922 0.000 0.763 100 P CB 0.341 31.559 31.700 -0.803 0.000 0.805 101 D N 0.583 120.776 120.400 -0.345 0.000 2.178 101 D HA -0.143 4.497 4.640 0.000 0.000 0.202 101 D C 1.493 177.707 176.300 -0.144 0.000 0.974 101 D CA 1.095 54.984 54.000 -0.184 0.000 0.841 101 D CB -0.657 40.069 40.800 -0.123 0.000 0.953 101 D HN 0.141 nan 8.370 nan 0.000 0.478 102 N N -1.088 117.497 118.700 -0.192 0.000 2.520 102 N HA -0.077 4.663 4.740 0.000 0.000 0.185 102 N C 0.805 176.283 175.510 -0.054 0.000 1.068 102 N CA 0.161 53.154 53.050 -0.094 0.000 0.911 102 N CB -0.019 38.444 38.487 -0.040 0.000 0.961 102 N HN 0.145 nan 8.380 nan 0.000 0.446 103 F N 1.480 121.375 119.950 -0.092 0.000 2.146 103 F HA -0.039 4.488 4.527 0.000 0.000 0.298 103 F C 2.099 177.836 175.800 -0.104 0.000 1.096 103 F CA 0.899 58.828 58.000 -0.118 0.000 1.275 103 F CB -0.420 38.479 39.000 -0.168 0.000 1.008 103 F HN -0.098 nan 8.300 nan 0.000 0.480 104 K N 0.167 120.612 120.400 0.074 0.000 2.057 104 K HA -0.078 4.242 4.320 0.000 0.000 0.206 104 K C 2.100 178.690 176.600 -0.016 0.000 1.050 104 K CA 0.961 57.252 56.287 0.006 0.000 0.935 104 K CB -0.393 32.093 32.500 -0.024 0.000 0.715 104 K HN 0.193 nan 8.250 nan 0.000 0.439 105 L N 0.396 121.571 121.223 -0.080 0.000 2.046 105 L HA -0.179 4.161 4.340 0.000 0.000 0.208 105 L C 2.318 179.214 176.870 0.044 0.000 1.077 105 L CA 0.713 55.444 54.840 -0.182 0.000 0.747 105 L CB -0.486 41.264 42.059 -0.515 0.000 0.896 105 L HN 0.186 nan 8.230 nan 0.000 0.432 106 L N -0.697 120.571 121.223 0.075 0.000 2.109 106 L HA -0.084 4.256 4.340 0.000 0.000 0.207 106 L C 2.559 179.485 176.870 0.094 0.000 1.086 106 L CA 1.529 56.440 54.840 0.119 0.000 0.760 106 L CB -0.413 41.733 42.059 0.146 0.000 0.910 106 L HN 0.034 nan 8.230 nan 0.000 0.437 107 S N -0.229 115.506 115.700 0.059 0.000 2.383 107 S HA -0.190 4.281 4.470 0.000 0.000 0.229 107 S C 1.594 176.237 174.600 0.072 0.000 1.030 107 S CA 1.355 59.570 58.200 0.025 0.000 1.002 107 S CB -0.427 62.750 63.200 -0.038 0.000 0.829 107 S HN 0.537 nan 8.310 nan 0.000 0.467 108 D N 0.767 121.220 120.400 0.089 0.000 2.104 108 D HA -0.077 4.564 4.640 0.000 0.000 0.194 108 D C 2.101 178.477 176.300 0.127 0.000 0.994 108 D CA 0.941 55.015 54.000 0.123 0.000 0.830 108 D CB -0.400 40.490 40.800 0.150 0.000 0.959 108 D HN 0.357 nan 8.370 nan 0.000 0.452 109 C N 0.286 119.667 119.300 0.135 0.000 2.446 109 C HA -0.036 4.424 4.460 0.000 0.000 0.277 109 C C 2.860 177.884 174.990 0.056 0.000 1.275 109 C CA -0.121 58.951 59.018 0.091 0.000 1.727 109 C CB -0.942 26.859 27.740 0.103 0.000 2.010 109 C HN 0.330 nan 8.230 nan 0.000 0.486 110 I N 0.658 121.278 120.570 0.082 0.000 2.127 110 I HA -0.249 3.921 4.170 0.000 0.000 0.241 110 I C 2.651 178.835 176.117 0.112 0.000 1.075 110 I CA 1.863 63.218 61.300 0.092 0.000 1.334 110 I CB -0.823 37.259 38.000 0.137 0.000 1.040 110 I HN 0.295 nan 8.210 nan 0.000 0.405 111 T N 0.762 115.428 114.554 0.187 0.000 2.699 111 T HA -0.179 4.171 4.350 0.000 0.000 0.268 111 T C 1.870 176.542 174.700 -0.046 0.000 1.036 111 T CA 1.626 63.856 62.100 0.216 0.000 1.147 111 T CB -0.267 68.763 68.868 0.270 0.000 0.862 111 T HN 0.207 nan 8.240 nan 0.000 0.446 112 I N 0.238 120.793 120.570 -0.024 0.000 2.439 112 I HA -0.079 4.091 4.170 0.000 0.000 0.251 112 I C 2.265 178.284 176.117 -0.162 0.000 1.139 112 I CA 0.538 61.783 61.300 -0.092 0.000 1.438 112 I CB -0.033 37.954 38.000 -0.021 0.000 1.085 112 I HN 0.080 nan 8.210 nan 0.000 0.427 113 V N 0.359 120.196 119.914 -0.128 0.000 2.307 113 V HA -0.250 3.870 4.120 0.000 0.000 0.245 113 V C 2.337 178.293 176.094 -0.229 0.000 1.045 113 V CA 1.559 63.773 62.300 -0.144 0.000 1.024 113 V CB -0.474 31.293 31.823 -0.094 0.000 0.651 113 V HN 0.376 nan 8.190 nan 0.000 0.449 114 L N 1.027 122.071 121.223 -0.298 0.000 2.079 114 L HA -0.115 4.225 4.340 0.000 0.000 0.210 114 L C 2.383 178.896 176.870 -0.595 0.000 1.081 114 L CA 2.368 56.947 54.840 -0.435 0.000 0.752 114 L CB -0.876 40.850 42.059 -0.555 0.000 0.896 114 L HN 0.223 nan 8.230 nan 0.000 0.433 115 A N -0.421 121.923 122.820 -0.794 0.000 1.902 115 A HA -0.075 4.245 4.320 0.000 0.000 0.217 115 A C 2.491 179.854 177.584 -0.368 0.000 1.181 115 A CA 1.686 53.178 52.037 -0.909 0.000 0.623 115 A CB -1.179 17.331 19.000 -0.817 0.000 0.818 115 A HN 0.582 nan 8.150 nan 0.000 0.443 116 A N -0.506 122.162 122.820 -0.253 0.000 1.917 116 A HA -0.203 4.117 4.320 0.000 0.000 0.219 116 A C 2.157 179.663 177.584 -0.130 0.000 1.182 116 A CA 2.255 54.205 52.037 -0.145 0.000 0.633 116 A CB -0.373 18.556 19.000 -0.117 0.000 0.819 116 A HN 0.332 nan 8.150 nan 0.000 0.448 117 K N -0.398 119.900 120.400 -0.169 0.000 2.007 117 K HA 0.099 4.419 4.320 0.000 0.000 0.206 117 K C 1.913 178.441 176.600 -0.121 0.000 1.047 117 K CA 1.683 57.885 56.287 -0.141 0.000 0.937 117 K CB -0.483 31.916 32.500 -0.169 0.000 0.718 117 K HN 0.549 nan 8.250 nan 0.000 0.438 118 M N -0.143 119.367 119.600 -0.150 0.000 2.562 118 M HA 0.025 4.506 4.480 0.000 0.000 0.257 118 M C 1.183 177.480 176.300 -0.006 0.000 1.099 118 M CA 0.666 55.923 55.300 -0.072 0.000 1.099 118 M CB -0.340 32.245 32.600 -0.025 0.000 1.427 118 M HN 0.319 nan 8.290 nan 0.000 0.489 119 G N 0.855 109.648 108.800 -0.012 0.000 2.627 119 G HA2 -0.439 3.521 3.960 0.000 0.000 0.312 119 G HA3 -0.439 3.521 3.960 0.000 0.000 0.312 119 G C 0.413 175.383 174.900 0.117 0.000 1.299 119 G CA 1.093 46.221 45.100 0.047 0.000 0.989 119 G HN 0.618 nan 8.290 nan 0.000 0.547 120 H N 1.079 120.171 119.070 0.038 0.000 2.460 120 H HA 0.150 4.706 4.556 0.000 0.000 0.297 120 H C 2.700 178.054 175.328 0.044 0.000 1.103 120 H CA 2.791 58.863 56.048 0.040 0.000 1.292 120 H CB -0.585 29.186 29.762 0.016 0.000 1.376 120 H HN 0.914 nan 8.280 nan 0.000 0.531 121 A N -0.130 122.610 122.820 -0.134 0.000 2.172 121 A HA -0.041 4.279 4.320 0.000 0.000 0.216 121 A C 0.946 178.481 177.584 -0.082 0.000 1.154 121 A CA 0.206 52.137 52.037 -0.177 0.000 0.701 121 A CB -0.995 17.960 19.000 -0.075 0.000 0.789 121 A HN 0.454 nan 8.150 nan 0.000 0.465 122 F N 3.187 123.042 119.950 -0.160 0.000 2.661 122 F HA 0.227 4.754 4.527 0.000 0.000 0.356 122 F C 1.181 176.918 175.800 -0.105 0.000 1.244 122 F CA -0.316 57.611 58.000 -0.121 0.000 1.290 122 F CB -0.718 38.225 39.000 -0.095 0.000 1.677 122 F HN 0.167 nan 8.300 nan 0.000 0.649 123 T N 0.202 114.560 114.554 -0.326 0.000 2.748 123 T HA 0.367 4.717 4.350 0.000 0.000 0.304 123 T C 1.552 176.041 174.700 -0.351 0.000 1.041 123 T CA -0.251 61.681 62.100 -0.281 0.000 1.033 123 T CB 1.104 69.843 68.868 -0.215 0.000 0.995 123 T HN 0.454 nan 8.240 nan 0.000 0.536 124 A N 0.995 123.698 122.820 -0.195 0.000 1.865 124 A HA -0.156 4.164 4.320 0.000 0.000 0.217 124 A C 2.290 179.775 177.584 -0.165 0.000 1.191 124 A CA 2.061 54.005 52.037 -0.155 0.000 0.623 124 A CB -1.273 17.686 19.000 -0.068 0.000 0.826 124 A HN 1.084 nan 8.150 nan 0.000 0.444 125 E N -0.753 119.370 120.200 -0.128 0.000 2.160 125 E HA -0.151 4.199 4.350 0.000 0.000 0.195 125 E C 1.615 178.149 176.600 -0.109 0.000 0.991 125 E CA 1.872 58.221 56.400 -0.086 0.000 0.810 125 E CB -0.881 28.784 29.700 -0.058 0.000 0.742 125 E HN 0.426 nan 8.360 nan 0.000 0.466 126 T N 0.189 114.614 114.554 -0.215 0.000 2.904 126 T HA -0.156 4.194 4.350 0.000 0.000 0.267 126 T C 1.755 176.284 174.700 -0.285 0.000 1.059 126 T CA 1.193 63.153 62.100 -0.232 0.000 1.137 126 T CB -0.160 68.519 68.868 -0.316 0.000 0.879 126 T HN 0.308 nan 8.240 nan 0.000 0.467 127 Q N 0.717 120.199 119.800 -0.531 0.000 2.046 127 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 127 Q C 2.619 178.632 176.000 0.022 0.000 0.975 127 Q CA 1.660 57.232 55.803 -0.384 0.000 0.836 127 Q CB -0.566 27.920 28.738 -0.421 0.000 0.896 127 Q HN 0.546 nan 8.270 nan 0.000 0.428 128 G N 0.378 109.172 108.800 -0.010 0.000 2.469 128 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 128 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 128 G C 1.417 176.400 174.900 0.139 0.000 1.150 128 G CA 1.064 46.200 45.100 0.060 0.000 0.763 128 G HN 0.510 nan 8.290 nan 0.000 0.561 129 A N -0.154 122.762 122.820 0.161 0.000 1.930 129 A HA 0.237 4.557 4.320 0.000 0.000 0.215 129 A C 2.140 179.946 177.584 0.370 0.000 1.176 129 A CA 1.261 53.460 52.037 0.270 0.000 0.632 129 A CB -0.421 18.707 19.000 0.213 0.000 0.819 129 A HN 0.321 nan 8.150 nan 0.000 0.445 130 F N 0.937 120.994 119.950 0.178 0.000 2.146 130 F HA -0.147 4.380 4.527 0.000 0.000 0.298 130 F C 2.524 178.492 175.800 0.280 0.000 1.096 130 F CA 1.953 60.105 58.000 0.253 0.000 1.275 130 F CB -0.339 38.807 39.000 0.243 0.000 1.008 130 F HN 0.308 nan 8.300 nan 0.000 0.480 131 Q N 0.014 119.953 119.800 0.231 0.000 2.079 131 Q HA -0.240 4.100 4.340 0.000 0.000 0.200 131 Q C 2.303 178.350 176.000 0.079 0.000 0.974 131 Q CA 1.651 57.513 55.803 0.098 0.000 0.840 131 Q CB -0.387 28.428 28.738 0.127 0.000 0.898 131 Q HN 0.408 nan 8.270 nan 0.000 0.430 132 K N 0.534 121.033 120.400 0.165 0.000 2.020 132 K HA -0.225 4.095 4.320 0.000 0.000 0.212 132 K C 1.969 178.766 176.600 0.328 0.000 1.050 132 K CA 1.548 57.950 56.287 0.191 0.000 0.929 132 K CB -0.255 32.390 32.500 0.242 0.000 0.714 132 K HN 0.108 nan 8.250 nan 0.000 0.443 133 F N 1.739 121.882 119.950 0.322 0.000 2.102 133 F HA -0.155 4.372 4.527 0.000 0.000 0.298 133 F C 1.776 177.589 175.800 0.022 0.000 1.105 133 F CA 1.307 59.475 58.000 0.280 0.000 1.239 133 F CB -0.294 38.743 39.000 0.062 0.000 0.991 133 F HN -0.001 nan 8.300 nan 0.000 0.474 134 L N -0.118 120.938 121.223 -0.278 0.000 2.131 134 L HA -0.212 4.129 4.340 0.000 0.000 0.210 134 L C 2.742 179.427 176.870 -0.309 0.000 1.092 134 L CA 1.178 55.758 54.840 -0.434 0.000 0.759 134 L CB -1.325 40.501 42.059 -0.388 0.000 0.903 134 L HN 0.323 nan 8.230 nan 0.000 0.435 135 A N 0.164 122.884 122.820 -0.166 0.000 1.855 135 A HA -0.152 4.168 4.320 0.000 0.000 0.215 135 A C 2.564 180.051 177.584 -0.161 0.000 1.191 135 A CA 1.658 53.620 52.037 -0.125 0.000 0.613 135 A CB -0.672 18.291 19.000 -0.060 0.000 0.829 135 A HN 0.388 nan 8.150 nan 0.000 0.442 136 A N -0.623 122.117 122.820 -0.133 0.000 1.908 136 A HA -0.055 4.265 4.320 0.000 0.000 0.218 136 A C 2.234 179.656 177.584 -0.269 0.000 1.181 136 A CA 1.888 53.853 52.037 -0.121 0.000 0.627 136 A CB -1.018 18.009 19.000 0.044 0.000 0.818 136 A HN 0.416 nan 8.150 nan 0.000 0.445 137 V N -0.400 119.221 119.914 -0.488 0.000 2.407 137 V HA -0.223 3.898 4.120 0.000 0.000 0.248 137 V C 2.545 178.280 176.094 -0.598 0.000 1.055 137 V CA 2.005 63.860 62.300 -0.741 0.000 1.049 137 V CB -0.489 30.779 31.823 -0.926 0.000 0.662 137 V HN 0.400 nan 8.190 nan 0.000 0.455 138 V N -1.178 118.494 119.914 -0.403 0.000 2.548 138 V HA -0.191 3.929 4.120 0.000 0.000 0.249 138 V C 2.548 178.529 176.094 -0.189 0.000 1.055 138 V CA 2.013 64.139 62.300 -0.289 0.000 1.065 138 V CB -0.354 31.383 31.823 -0.145 0.000 0.681 138 V HN 0.556 nan 8.190 nan 0.000 0.462 139 S N 0.085 115.687 115.700 -0.164 0.000 2.356 139 S HA -0.183 4.287 4.470 0.000 0.000 0.223 139 S C 2.201 176.748 174.600 -0.089 0.000 1.032 139 S CA 1.584 59.726 58.200 -0.096 0.000 1.005 139 S CB -0.349 62.805 63.200 -0.078 0.000 0.867 139 S HN 0.623 nan 8.310 nan 0.000 0.449 140 A N 0.762 123.495 122.820 -0.145 0.000 2.024 140 A HA 0.012 4.333 4.320 0.000 0.000 0.220 140 A C 2.109 179.647 177.584 -0.076 0.000 1.164 140 A CA 1.196 53.178 52.037 -0.091 0.000 0.643 140 A CB -0.581 18.351 19.000 -0.112 0.000 0.806 140 A HN 0.561 nan 8.150 nan 0.000 0.451 141 L N -1.371 119.731 121.223 -0.202 0.000 2.179 141 L HA 0.001 4.341 4.340 0.000 0.000 0.208 141 L C 2.393 179.370 176.870 0.178 0.000 1.096 141 L CA 0.899 55.621 54.840 -0.196 0.000 0.779 141 L CB -0.190 41.379 42.059 -0.817 0.000 0.922 141 L HN 0.482 nan 8.230 nan 0.000 0.443 142 G N -1.399 107.515 108.800 0.189 0.000 3.189 142 G HA2 -0.044 3.916 3.960 0.000 0.000 0.225 142 G HA3 -0.044 3.916 3.960 0.000 0.000 0.225 142 G C 1.422 176.488 174.900 0.276 0.000 1.159 142 G CA -0.219 45.063 45.100 0.304 0.000 0.763 142 G HN 0.149 nan 8.290 nan 0.000 0.549 143 K N -0.005 120.482 120.400 0.146 0.000 2.025 143 K HA -0.020 4.300 4.320 0.000 0.000 0.207 143 K C 1.838 178.418 176.600 -0.032 0.000 1.049 143 K CA 0.737 57.059 56.287 0.059 0.000 0.933 143 K CB 0.113 32.638 32.500 0.041 0.000 0.714 143 K HN 0.048 nan 8.250 nan 0.000 0.438 144 Q N 0.174 119.937 119.800 -0.062 0.000 2.408 144 Q HA -0.037 4.304 4.340 0.000 0.000 0.214 144 Q C -0.828 174.824 176.000 -0.581 0.000 0.957 144 Q CA 0.662 56.293 55.803 -0.286 0.000 0.965 144 Q CB -0.282 28.361 28.738 -0.158 0.000 0.991 144 Q HN 0.286 nan 8.270 nan 0.000 0.505 145 Y N 1.374 121.396 120.300 -0.463 0.000 2.353 145 Y HA 0.252 4.802 4.550 0.000 0.000 0.340 145 Y C 0.786 176.460 175.900 -0.376 0.000 0.972 145 Y CA -0.443 57.466 58.100 -0.317 0.000 1.157 145 Y CB 0.559 38.947 38.460 -0.121 0.000 1.157 145 Y HN 0.127 nan 8.280 nan 0.000 0.495 146 H N 0.000 119.140 119.070 0.117 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.098 56.048 0.084 0.000 1.023 146 H CB 0.000 29.794 29.762 0.054 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496