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 3izr_1_U DATA FIRST_RESID 1 DATA SEQUENCE MPAGHGLRSR TRDLFARPFR KKGYIPLTTY LRTYKVGEHV DVKVNGAVHK DATA SEQUENCE GMPHKFYHGR TGRVWNVTKR AIGVEINKQV GNRIIKKRIH VRVEHVQPSR DATA SEQUENCE CNEEFLQRKL NNDKLKAEAK ARGEVISTKR QPAGPKPGFM VEGTTIETVT DATA SEQUENCE PIPYDVVNDL KGGY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 P HA 0.946 nan 4.420 nan 0.000 0.271 2 P C 0.392 177.681 177.300 -0.017 0.000 1.218 2 P CA 0.215 63.307 63.100 -0.014 0.000 0.780 2 P CB 0.685 nan 31.700 nan 0.000 0.901 3 A N 0.699 123.506 122.820 -0.021 0.000 2.409 3 A HA 0.612 4.932 4.320 -0.000 0.000 0.246 3 A C 1.258 178.825 177.584 -0.029 0.000 1.099 3 A CA 0.882 52.903 52.037 -0.027 0.000 0.789 3 A CB 0.242 nan 19.000 nan 0.000 1.053 3 A HN 1.382 nan 8.150 nan 0.000 0.503 4 G N -2.213 106.566 108.800 -0.035 0.000 2.861 4 G HA2 0.658 4.618 3.960 -0.000 0.000 0.160 4 G HA3 0.658 4.618 3.960 -0.000 0.000 0.160 4 G C 0.148 175.022 174.900 -0.044 0.000 1.570 4 G CA 1.204 46.285 45.100 -0.033 0.000 0.925 4 G HN 2.593 nan 8.290 nan 0.000 0.754 5 H N -0.912 118.132 119.070 -0.044 0.000 6.296 5 H HA 0.460 5.016 4.556 -0.000 0.000 0.886 5 H C 0.626 175.942 175.328 -0.021 0.000 1.974 5 H CA -0.141 55.879 56.048 -0.048 0.000 1.403 5 H CB -1.340 nan 29.762 nan 0.000 4.673 5 H HN 1.676 nan 8.280 nan 0.000 0.696 6 G N 0.388 109.172 108.800 -0.026 0.000 2.363 6 G HA2 0.607 4.567 3.960 -0.000 0.000 0.285 6 G HA3 0.607 4.567 3.960 -0.000 0.000 0.285 6 G C 1.646 176.535 174.900 -0.019 0.000 1.084 6 G CA 0.403 45.489 45.100 -0.023 0.000 1.216 6 G HN 2.120 nan 8.290 nan 0.000 0.429 7 L N 1.921 123.146 121.223 0.005 0.000 2.362 7 L HA 0.360 4.700 4.340 -0.000 0.000 0.219 7 L C 2.671 179.528 176.870 -0.022 0.000 1.134 7 L CA 2.436 57.300 54.840 0.039 0.000 0.807 7 L CB -1.475 nan 42.059 nan 0.000 0.927 7 L HN 0.832 nan 8.230 nan 0.000 0.447 8 R N -1.371 119.086 120.500 -0.071 0.000 2.508 8 R HA 0.518 4.858 4.340 -0.000 0.000 0.300 8 R C 1.065 177.289 176.300 -0.127 0.000 0.970 8 R CA 0.691 56.702 56.100 -0.149 0.000 1.102 8 R CB -0.417 nan 30.300 nan 0.000 1.246 8 R HN 0.472 nan 8.270 nan 0.000 0.539 9 S N 1.121 116.776 115.700 -0.075 0.000 2.466 9 S HA 0.519 4.989 4.470 -0.000 0.000 0.313 9 S C 0.097 174.671 174.600 -0.042 0.000 1.078 9 S CA -0.392 57.774 58.200 -0.057 0.000 1.115 9 S CB -0.031 63.142 63.200 -0.045 0.000 1.006 9 S HN 0.614 nan 8.310 nan 0.000 0.487 10 R N 1.869 122.350 120.500 -0.031 0.000 2.787 10 R HA -0.097 4.243 4.340 -0.000 0.000 0.396 10 R C 0.062 176.369 176.300 0.011 0.000 0.993 10 R CA 0.781 56.874 56.100 -0.012 0.000 0.780 10 R CB -1.892 28.401 30.300 -0.013 0.000 1.795 10 R HN 0.649 nan 8.270 nan 0.000 0.442 11 T N -2.564 112.002 114.554 0.020 0.000 3.206 11 T HA 0.167 4.517 4.350 -0.000 0.000 0.253 11 T C 1.361 176.142 174.700 0.135 0.000 1.042 11 T CA -0.388 61.752 62.100 0.067 0.000 0.931 11 T CB 0.202 69.076 68.868 0.009 0.000 1.029 11 T HN 0.101 nan 8.240 nan 0.000 0.564 12 R N 2.208 122.765 120.500 0.094 0.000 2.083 12 R HA -0.044 4.296 4.340 -0.000 0.000 0.237 12 R C 2.144 178.501 176.300 0.094 0.000 1.137 12 R CA 1.826 57.984 56.100 0.096 0.000 0.951 12 R CB -0.901 29.432 30.300 0.055 0.000 0.851 12 R HN 0.574 nan 8.270 nan 0.000 0.434 13 D N -0.166 120.281 120.400 0.078 0.000 2.117 13 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 13 D C 1.660 178.029 176.300 0.114 0.000 0.982 13 D CA 1.099 55.139 54.000 0.067 0.000 0.828 13 D CB -0.048 40.784 40.800 0.053 0.000 0.967 13 D HN 0.217 nan 8.370 nan 0.000 0.464 14 L N -1.131 120.202 121.223 0.184 0.000 2.187 14 L HA -0.078 4.262 4.340 -0.000 0.000 0.213 14 L C 1.623 178.730 176.870 0.396 0.000 1.100 14 L CA 0.596 55.616 54.840 0.300 0.000 0.765 14 L CB -0.337 41.916 42.059 0.323 0.000 0.904 14 L HN 0.077 nan 8.230 nan 0.000 0.437 15 F N -0.395 119.601 119.950 0.078 0.000 2.712 15 F HA 0.388 4.915 4.527 0.000 0.000 0.297 15 F C 1.441 177.276 175.800 0.057 0.000 1.114 15 F CA -0.903 57.141 58.000 0.073 0.000 1.305 15 F CB -0.118 38.925 39.000 0.072 0.000 1.086 15 F HN -0.172 nan 8.300 nan 0.000 0.599 16 A N 1.446 124.309 122.820 0.071 0.000 2.340 16 A HA 0.581 4.901 4.320 -0.000 0.000 0.268 16 A C 0.302 177.866 177.584 -0.032 0.000 1.100 16 A CA -0.364 51.682 52.037 0.014 0.000 0.803 16 A CB 0.418 19.436 19.000 0.029 0.000 1.043 16 A HN 0.051 nan 8.150 nan 0.000 0.488 17 R N 1.484 121.957 120.500 -0.045 0.000 2.668 17 R HA 0.511 4.851 4.340 -0.000 0.000 0.279 17 R C -2.596 173.656 176.300 -0.080 0.000 0.976 17 R CA -1.883 54.183 56.100 -0.057 0.000 0.978 17 R CB 0.418 30.684 30.300 -0.056 0.000 1.133 17 R HN 0.522 nan 8.270 nan 0.000 0.484 18 P HA 0.057 nan 4.420 nan 0.000 0.271 18 P C 0.682 177.941 177.300 -0.068 0.000 1.238 18 P CA -0.193 62.791 63.100 -0.193 0.000 0.794 18 P CB 0.276 31.874 31.700 -0.170 0.000 0.959 19 F N -0.046 119.904 119.950 0.001 0.000 2.154 19 F HA -0.142 4.385 4.527 -0.000 0.000 0.301 19 F C 2.357 178.155 175.800 -0.003 0.000 1.087 19 F CA 1.496 59.496 58.000 0.001 0.000 1.274 19 F CB -1.064 37.938 39.000 0.003 0.000 1.009 19 F HN 0.257 nan 8.300 nan 0.000 0.485 20 R N 0.215 120.832 120.500 0.196 0.000 2.193 20 R HA -0.035 4.304 4.340 -0.000 0.000 0.213 20 R C 1.415 177.743 176.300 0.047 0.000 1.055 20 R CA 0.864 57.025 56.100 0.102 0.000 0.995 20 R CB -0.240 30.107 30.300 0.078 0.000 0.893 20 R HN 0.278 nan 8.270 nan 0.000 0.459 21 K N 0.170 120.586 120.400 0.026 0.000 2.372 21 K HA 0.132 4.451 4.320 -0.000 0.000 0.200 21 K C 0.114 176.712 176.600 -0.005 0.000 1.022 21 K CA -0.044 56.240 56.287 -0.004 0.000 1.125 21 K CB 0.562 33.045 32.500 -0.028 0.000 0.855 21 K HN -0.099 nan 8.250 nan 0.000 0.524 22 K N 1.201 121.619 120.400 0.029 0.000 2.168 22 K HA 0.302 4.622 4.320 -0.000 0.000 0.258 22 K C 0.685 177.300 176.600 0.025 0.000 1.010 22 K CA 0.461 56.767 56.287 0.032 0.000 0.929 22 K CB 1.178 33.722 32.500 0.073 0.000 0.998 22 K HN 0.312 nan 8.250 nan 0.000 0.479 23 G N 0.841 109.658 108.800 0.029 0.000 2.566 23 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.599 23 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.599 23 G C -1.467 173.474 174.900 0.069 0.000 1.292 23 G CA -0.791 44.340 45.100 0.052 0.000 0.922 23 G HN 0.433 nan 8.290 nan 0.000 0.514 24 Y N 0.484 120.766 120.300 -0.031 0.000 2.442 24 Y HA 0.509 5.059 4.550 -0.000 0.000 0.330 24 Y C 1.482 177.365 175.900 -0.029 0.000 1.129 24 Y CA -0.182 57.896 58.100 -0.037 0.000 1.365 24 Y CB 0.503 38.939 38.460 -0.040 0.000 1.233 24 Y HN 0.641 nan 8.280 nan 0.000 0.529 25 I N 9.091 129.240 120.570 -0.702 0.000 2.775 25 I HA 0.064 4.234 4.170 -0.000 0.000 0.290 25 I C -1.959 173.880 176.117 -0.463 0.000 1.203 25 I CA -1.578 59.405 61.300 -0.529 0.000 1.433 25 I CB 0.639 38.343 38.000 -0.493 0.000 1.354 25 I HN 0.529 nan 8.210 nan 0.000 0.579 26 P HA -0.008 nan 4.420 nan 0.000 0.276 26 P C 0.655 177.901 177.300 -0.090 0.000 1.230 26 P CA -0.343 62.697 63.100 -0.100 0.000 0.776 26 P CB 0.553 32.221 31.700 -0.053 0.000 0.888 27 L N 1.328 122.536 121.223 -0.024 0.000 2.651 27 L HA -0.087 4.253 4.340 -0.000 0.000 0.236 27 L C 1.441 178.330 176.870 0.031 0.000 1.173 27 L CA 1.746 56.594 54.840 0.013 0.000 0.843 27 L CB -2.747 39.303 42.059 -0.015 0.000 0.964 27 L HN 0.285 nan 8.230 nan 0.000 0.454 28 T N 0.595 115.148 114.554 -0.002 0.000 2.821 28 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 28 T C 1.784 176.475 174.700 -0.016 0.000 1.046 28 T CA 2.094 64.189 62.100 -0.008 0.000 1.139 28 T CB -0.132 68.725 68.868 -0.019 0.000 0.871 28 T HN 0.595 nan 8.240 nan 0.000 0.454 29 T N 0.478 115.017 114.554 -0.024 0.000 2.708 29 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 29 T C 1.488 176.166 174.700 -0.036 0.000 1.037 29 T CA 1.404 63.477 62.100 -0.046 0.000 1.146 29 T CB -0.626 68.196 68.868 -0.076 0.000 0.865 29 T HN 0.465 nan 8.240 nan 0.000 0.435 30 Y N 1.321 121.553 120.300 -0.113 0.000 2.207 30 Y HA -0.084 4.466 4.550 -0.000 0.000 0.287 30 Y C 2.111 177.964 175.900 -0.080 0.000 1.156 30 Y CA 0.754 58.803 58.100 -0.084 0.000 1.182 30 Y CB -0.384 38.055 38.460 -0.034 0.000 0.979 30 Y HN 0.116 nan 8.280 nan 0.000 0.521 31 L N 0.477 121.777 121.223 0.127 0.000 2.131 31 L HA 0.052 4.392 4.340 -0.000 0.000 0.206 31 L C 1.021 177.850 176.870 -0.069 0.000 1.087 31 L CA 0.916 55.779 54.840 0.039 0.000 0.767 31 L CB -0.721 41.352 42.059 0.023 0.000 0.917 31 L HN -0.010 nan 8.230 nan 0.000 0.441 32 R N 0.390 120.809 120.500 -0.135 0.000 2.583 32 R HA 0.169 4.509 4.340 -0.000 0.000 0.274 32 R C -0.436 175.588 176.300 -0.461 0.000 0.998 32 R CA 0.929 56.865 56.100 -0.273 0.000 1.081 32 R CB -0.129 29.996 30.300 -0.292 0.000 0.940 32 R HN 0.318 nan 8.270 nan 0.000 0.413 33 T N 3.478 117.754 114.554 -0.464 0.000 2.909 33 T HA 0.576 4.926 4.350 -0.000 0.000 0.299 33 T C -1.569 172.918 174.700 -0.354 0.000 1.073 33 T CA -0.443 61.424 62.100 -0.388 0.000 0.999 33 T CB 0.403 69.178 68.868 -0.156 0.000 1.098 33 T HN 0.478 nan 8.240 nan 0.000 0.477 34 Y N 0.982 121.281 120.300 -0.002 0.000 2.633 34 Y HA 0.626 5.176 4.550 -0.000 0.000 0.339 34 Y C 0.383 176.285 175.900 0.003 0.000 1.045 34 Y CA -1.322 56.781 58.100 0.004 0.000 1.098 34 Y CB 1.973 40.437 38.460 0.006 0.000 1.296 34 Y HN 0.339 nan 8.280 nan 0.000 0.494 35 K N 0.572 121.098 120.400 0.210 0.000 2.166 35 K HA 0.531 4.851 4.320 -0.000 0.000 0.245 35 K C -1.172 175.478 176.600 0.084 0.000 0.967 35 K CA -1.012 55.338 56.287 0.105 0.000 0.863 35 K CB 1.973 34.519 32.500 0.076 0.000 1.107 35 K HN 0.273 nan 8.250 nan 0.000 0.436 36 V N 1.597 121.537 119.914 0.043 0.000 2.694 36 V HA 0.064 4.184 4.120 -0.000 0.000 0.306 36 V C 1.364 177.465 176.094 0.012 0.000 1.054 36 V CA 1.386 63.699 62.300 0.021 0.000 1.161 36 V CB 0.174 31.994 31.823 -0.006 0.000 0.916 36 V HN 1.137 nan 8.190 nan 0.000 0.490 37 G N 2.865 111.656 108.800 -0.014 0.000 2.159 37 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.256 37 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.256 37 G C 0.047 174.922 174.900 -0.042 0.000 0.977 37 G CA 0.187 45.258 45.100 -0.048 0.000 0.652 37 G HN 0.734 nan 8.290 nan 0.000 0.531 38 E N 0.282 120.465 120.200 -0.028 0.000 2.392 38 E HA 0.354 4.704 4.350 -0.000 0.000 0.264 38 E C -0.205 176.338 176.600 -0.096 0.000 1.024 38 E CA 0.007 56.399 56.400 -0.014 0.000 0.903 38 E CB 0.289 29.943 29.700 -0.076 0.000 0.963 38 E HN 0.553 nan 8.360 nan 0.000 0.432 39 H N 0.245 119.264 119.070 -0.085 0.000 2.476 39 H HA 0.359 4.915 4.556 -0.000 0.000 0.328 39 H C -0.581 174.668 175.328 -0.130 0.000 1.073 39 H CA -0.653 55.350 56.048 -0.076 0.000 1.229 39 H CB 1.064 30.815 29.762 -0.017 0.000 1.432 39 H HN 0.212 nan 8.280 nan 0.000 0.477 40 V N 0.366 120.245 119.914 -0.059 0.000 2.888 40 V HA 0.397 4.517 4.120 -0.000 0.000 0.309 40 V C -0.253 175.809 176.094 -0.054 0.000 1.114 40 V CA -1.174 61.038 62.300 -0.146 0.000 0.940 40 V CB 2.220 33.817 31.823 -0.378 0.000 1.021 40 V HN 0.604 nan 8.190 nan 0.000 0.426 41 D N 1.812 122.199 120.400 -0.021 0.000 2.339 41 D HA 0.540 5.180 4.640 -0.000 0.000 0.245 41 D C -0.476 175.839 176.300 0.026 0.000 1.115 41 D CA 0.149 54.158 54.000 0.017 0.000 0.917 41 D CB 1.747 42.562 40.800 0.025 0.000 1.192 41 D HN 0.618 nan 8.370 nan 0.000 0.428 42 V N 3.007 122.958 119.914 0.062 0.000 2.417 42 V HA 0.524 4.644 4.120 -0.000 0.000 0.291 42 V C -0.335 175.814 176.094 0.091 0.000 1.024 42 V CA -0.486 61.870 62.300 0.094 0.000 0.861 42 V CB 1.282 33.194 31.823 0.150 0.000 0.985 42 V HN 0.560 nan 8.190 nan 0.000 0.436 43 K N 4.180 124.573 120.400 -0.012 0.000 2.604 43 K HA 0.335 4.655 4.320 -0.000 0.000 0.313 43 K C -0.824 175.661 176.600 -0.190 0.000 1.206 43 K CA -0.457 55.763 56.287 -0.113 0.000 1.059 43 K CB 1.423 33.916 32.500 -0.011 0.000 1.363 43 K HN 0.614 nan 8.250 nan 0.000 0.494 44 V N 1.257 120.876 119.914 -0.491 0.000 2.763 44 V HA 0.311 4.431 4.120 -0.000 0.000 0.306 44 V C 0.365 176.425 176.094 -0.057 0.000 1.059 44 V CA -0.431 61.755 62.300 -0.190 0.000 1.138 44 V CB 0.772 32.423 31.823 -0.286 0.000 0.940 44 V HN 0.783 nan 8.190 nan 0.000 0.489 45 N N 3.296 122.034 118.700 0.064 0.000 2.520 45 N HA 0.444 5.184 4.740 -0.000 0.000 0.273 45 N C 0.992 176.464 175.510 -0.064 0.000 1.155 45 N CA 0.717 53.744 53.050 -0.038 0.000 0.967 45 N CB 1.520 39.945 38.487 -0.104 0.000 1.092 45 N HN 0.948 nan 8.380 nan 0.000 0.457 46 G N 1.302 110.001 108.800 -0.169 0.000 3.042 46 G HA2 0.160 4.120 3.960 -0.000 0.000 0.212 46 G HA3 0.160 4.120 3.960 -0.000 0.000 0.212 46 G C 0.543 175.279 174.900 -0.273 0.000 1.166 46 G CA 0.310 45.194 45.100 -0.360 0.000 0.767 46 G HN 0.625 nan 8.290 nan 0.000 0.546 47 A N 0.037 122.771 122.820 -0.143 0.000 2.574 47 A HA 0.675 4.995 4.320 -0.000 0.000 0.283 47 A C -0.300 177.255 177.584 -0.048 0.000 1.270 47 A CA -0.066 51.908 52.037 -0.106 0.000 0.945 47 A CB 0.583 19.536 19.000 -0.080 0.000 1.127 47 A HN 0.118 nan 8.150 nan 0.000 0.522 48 V N -1.136 118.772 119.914 -0.011 0.000 2.841 48 V HA 0.325 4.444 4.120 -0.000 0.000 0.310 48 V C 0.122 176.348 176.094 0.220 0.000 1.090 48 V CA -0.467 61.909 62.300 0.128 0.000 0.930 48 V CB 1.717 33.615 31.823 0.126 0.000 1.014 48 V HN 0.613 nan 8.190 nan 0.000 0.425 49 H N 1.672 120.861 119.070 0.198 0.000 2.893 49 H HA 0.360 4.916 4.556 -0.000 0.000 0.270 49 H C -0.031 175.408 175.328 0.184 0.000 1.095 49 H CA -0.232 55.923 56.048 0.180 0.000 1.186 49 H CB 0.980 30.836 29.762 0.156 0.000 1.562 49 H HN 0.368 nan 8.280 nan 0.000 0.536 50 K N -0.600 120.003 120.400 0.338 0.000 2.525 50 K HA 0.378 4.698 4.320 -0.000 0.000 0.254 50 K C 0.091 176.842 176.600 0.252 0.000 0.934 50 K CA 0.050 56.475 56.287 0.231 0.000 0.802 50 K CB 1.759 34.379 32.500 0.200 0.000 1.295 50 K HN 0.155 nan 8.250 nan 0.000 0.433 51 G N 2.689 111.595 108.800 0.177 0.000 2.148 51 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.203 51 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.203 51 G C -0.166 174.789 174.900 0.090 0.000 0.993 51 G CA 0.066 45.281 45.100 0.192 0.000 0.661 51 G HN 0.418 nan 8.290 nan 0.000 0.518 52 M N 2.011 121.552 119.600 -0.098 0.000 2.235 52 M HA 0.384 4.864 4.480 -0.000 0.000 0.351 52 M C -1.224 175.039 176.300 -0.061 0.000 1.178 52 M CA -1.503 53.606 55.300 -0.317 0.000 1.143 52 M CB 0.697 33.207 32.600 -0.150 0.000 1.530 52 M HN 0.123 nan 8.290 nan 0.000 0.461 53 P HA 0.104 nan 4.420 nan 0.000 0.279 53 P C -1.045 176.321 177.300 0.111 0.000 1.282 53 P CA -0.353 62.839 63.100 0.154 0.000 0.788 53 P CB 0.301 32.133 31.700 0.220 0.000 1.139 54 H N 0.751 119.884 119.070 0.105 0.000 3.138 54 H HA 0.021 4.577 4.556 -0.000 0.000 0.275 54 H C 1.310 176.439 175.328 -0.332 0.000 0.997 54 H CA 0.230 56.260 56.048 -0.030 0.000 1.460 54 H CB 0.288 30.055 29.762 0.008 0.000 1.524 54 H HN 0.428 nan 8.280 nan 0.000 0.532 55 K N 3.303 123.565 120.400 -0.229 0.000 2.228 55 K HA -0.232 4.088 4.320 -0.000 0.000 0.205 55 K C 1.917 178.147 176.600 -0.617 0.000 1.045 55 K CA 1.732 57.735 56.287 -0.472 0.000 0.931 55 K CB -0.189 32.281 32.500 -0.052 0.000 0.727 55 K HN 0.618 nan 8.250 nan 0.000 0.458 56 F N 0.210 119.816 119.950 -0.573 0.000 2.126 56 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 56 F C 1.395 176.841 175.800 -0.590 0.000 1.096 56 F CA 0.843 58.535 58.000 -0.514 0.000 1.255 56 F CB -0.491 38.172 39.000 -0.563 0.000 0.997 56 F HN -0.089 nan 8.300 nan 0.000 0.479 57 Y N 0.735 120.854 120.300 -0.302 0.000 2.736 57 Y HA -0.099 4.451 4.550 -0.000 0.000 0.298 57 Y C 0.821 176.740 175.900 0.032 0.000 1.156 57 Y CA 0.220 58.187 58.100 -0.221 0.000 1.384 57 Y CB -1.612 36.686 38.460 -0.271 0.000 0.976 57 Y HN 0.145 nan 8.280 nan 0.000 0.556 58 H N -0.417 118.722 119.070 0.114 0.000 2.582 58 H HA 0.424 4.980 4.556 -0.000 0.000 0.345 58 H C 1.486 176.872 175.328 0.097 0.000 1.104 58 H CA -0.481 55.633 56.048 0.109 0.000 1.390 58 H CB 0.968 30.786 29.762 0.093 0.000 1.461 58 H HN 0.246 nan 8.280 nan 0.000 0.551 59 G N 2.120 111.038 108.800 0.196 0.000 2.159 59 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.256 59 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.256 59 G C 0.331 175.300 174.900 0.115 0.000 0.977 59 G CA -0.096 45.081 45.100 0.127 0.000 0.652 59 G HN 0.500 nan 8.290 nan 0.000 0.531 60 R N 0.337 120.920 120.500 0.138 0.000 2.573 60 R HA 0.742 5.082 4.340 -0.000 0.000 0.272 60 R C 0.136 176.485 176.300 0.082 0.000 1.009 60 R CA -0.019 56.148 56.100 0.113 0.000 1.059 60 R CB 0.975 31.361 30.300 0.142 0.000 1.112 60 R HN 0.129 nan 8.270 nan 0.000 0.517 61 T N 0.297 114.890 114.554 0.065 0.000 2.807 61 T HA 0.721 5.071 4.350 -0.000 0.000 0.279 61 T C -0.149 174.570 174.700 0.033 0.000 0.993 61 T CA -0.791 61.341 62.100 0.053 0.000 0.970 61 T CB 1.842 70.756 68.868 0.077 0.000 0.950 61 T HN 0.658 nan 8.240 nan 0.000 0.441 62 G N 1.903 110.698 108.800 -0.009 0.000 2.630 62 G HA2 0.674 4.634 3.960 -0.000 0.000 0.296 62 G HA3 0.674 4.634 3.960 -0.000 0.000 0.296 62 G C -1.002 173.821 174.900 -0.128 0.000 1.285 62 G CA -1.122 43.941 45.100 -0.061 0.000 0.958 62 G HN 0.670 nan 8.290 nan 0.000 0.479 63 R N 0.727 121.128 120.500 -0.165 0.000 2.265 63 R HA 0.386 4.726 4.340 -0.000 0.000 0.319 63 R C -0.720 175.521 176.300 -0.098 0.000 1.006 63 R CA -0.627 55.333 56.100 -0.233 0.000 0.880 63 R CB 1.477 31.628 30.300 -0.248 0.000 1.077 63 R HN 0.177 nan 8.270 nan 0.000 0.454 64 V N 4.456 124.320 119.914 -0.083 0.000 2.434 64 V HA -0.093 4.027 4.120 -0.000 0.000 0.281 64 V C 0.935 177.109 176.094 0.133 0.000 1.005 64 V CA 0.313 62.626 62.300 0.022 0.000 1.089 64 V CB -0.188 31.635 31.823 0.000 0.000 0.978 64 V HN 0.958 nan 8.190 nan 0.000 0.474 65 W N 6.007 127.268 121.300 -0.065 0.000 2.678 65 W HA 0.207 4.867 4.660 -0.000 0.000 0.282 65 W C 0.773 177.274 176.519 -0.030 0.000 1.137 65 W CA 0.803 58.117 57.345 -0.052 0.000 1.515 65 W CB 0.361 29.790 29.460 -0.051 0.000 1.101 65 W HN 0.562 nan 8.180 nan 0.000 0.564 66 N N -0.578 118.216 118.700 0.156 0.000 3.116 66 N HA 0.257 4.997 4.740 -0.000 0.000 0.244 66 N C -2.261 173.304 175.510 0.093 0.000 1.485 66 N CA -0.449 52.491 53.050 -0.183 0.000 0.884 66 N CB 1.660 39.635 38.487 -0.853 0.000 1.415 66 N HN -0.157 nan 8.380 nan 0.000 0.524 67 V N 0.561 120.478 119.914 0.004 0.000 2.680 67 V HA 0.666 4.785 4.120 -0.000 0.000 0.309 67 V C -0.292 175.831 176.094 0.048 0.000 1.052 67 V CA 0.025 62.353 62.300 0.048 0.000 0.908 67 V CB 1.760 33.596 31.823 0.021 0.000 1.001 67 V HN 0.825 nan 8.190 nan 0.000 0.431 68 T N 4.093 118.692 114.554 0.074 0.000 2.883 68 T HA 0.421 4.771 4.350 -0.000 0.000 0.284 68 T C -0.307 174.430 174.700 0.062 0.000 1.041 68 T CA -0.584 61.571 62.100 0.091 0.000 1.007 68 T CB 1.522 70.498 68.868 0.180 0.000 1.220 68 T HN 0.889 nan 8.240 nan 0.000 0.552 69 K N 0.474 120.916 120.400 0.070 0.000 2.230 69 K HA 0.116 4.436 4.320 -0.000 0.000 0.253 69 K C 1.178 177.807 176.600 0.048 0.000 1.008 69 K CA -0.080 56.236 56.287 0.049 0.000 0.910 69 K CB 0.313 32.841 32.500 0.048 0.000 0.994 69 K HN 0.676 nan 8.250 nan 0.000 0.495 70 R N 0.032 120.547 120.500 0.026 0.000 2.622 70 R HA -0.319 4.021 4.340 -0.000 0.000 0.121 70 R C 0.511 176.775 176.300 -0.060 0.000 0.563 70 R CA 2.304 58.399 56.100 -0.008 0.000 0.204 70 R CB -2.189 28.114 30.300 0.006 0.000 0.587 70 R HN 0.750 nan 8.270 nan 0.000 0.230 71 A N 0.614 123.380 122.820 -0.089 0.000 2.346 71 A HA 0.555 4.875 4.320 -0.000 0.000 0.252 71 A C 0.162 177.586 177.584 -0.267 0.000 1.089 71 A CA -0.191 51.701 52.037 -0.241 0.000 0.797 71 A CB 0.360 19.097 19.000 -0.440 0.000 1.047 71 A HN 0.326 nan 8.150 nan 0.000 0.494 72 I N -0.458 119.979 120.570 -0.221 0.000 2.740 72 I HA 0.637 4.807 4.170 -0.000 0.000 0.303 72 I C 0.486 176.577 176.117 -0.043 0.000 1.044 72 I CA -0.669 60.599 61.300 -0.053 0.000 1.064 72 I CB 2.062 40.097 38.000 0.059 0.000 1.249 72 I HN 0.670 nan 8.210 nan 0.000 0.433 73 G N 5.181 114.076 108.800 0.159 0.000 2.335 73 G HA2 0.569 4.529 3.960 -0.000 0.000 0.316 73 G HA3 0.569 4.529 3.960 -0.000 0.000 0.316 73 G C -1.435 173.562 174.900 0.162 0.000 1.129 73 G CA -0.279 44.934 45.100 0.188 0.000 0.899 73 G HN 0.383 nan 8.290 nan 0.000 0.448 74 V N 2.275 122.159 119.914 -0.050 0.000 2.604 74 V HA 0.395 4.515 4.120 -0.000 0.000 0.305 74 V C -0.124 175.844 176.094 -0.210 0.000 1.043 74 V CA -0.839 61.419 62.300 -0.070 0.000 0.888 74 V CB 1.930 33.710 31.823 -0.073 0.000 0.995 74 V HN 0.836 nan 8.190 nan 0.000 0.429 75 E N 5.090 125.170 120.200 -0.200 0.000 2.197 75 E HA 0.632 4.982 4.350 -0.000 0.000 0.281 75 E C -1.129 175.364 176.600 -0.178 0.000 0.995 75 E CA -0.378 55.861 56.400 -0.267 0.000 0.808 75 E CB 1.465 31.019 29.700 -0.243 0.000 1.093 75 E HN 0.678 nan 8.360 nan 0.000 0.394 76 I N 0.982 121.441 120.570 -0.184 0.000 3.174 76 I HA 0.513 4.683 4.170 -0.000 0.000 0.313 76 I C -1.110 174.951 176.117 -0.093 0.000 1.155 76 I CA -1.255 59.977 61.300 -0.112 0.000 0.977 76 I CB 2.238 40.179 38.000 -0.100 0.000 1.248 76 I HN 0.315 nan 8.210 nan 0.000 0.453 77 N N 1.973 120.652 118.700 -0.035 0.000 2.314 77 N HA 0.341 5.081 4.740 -0.000 0.000 0.294 77 N C -1.219 174.313 175.510 0.038 0.000 1.029 77 N CA -0.885 52.149 53.050 -0.025 0.000 0.845 77 N CB 2.722 41.182 38.487 -0.044 0.000 1.321 77 N HN 0.703 nan 8.380 nan 0.000 0.481 78 K N 0.750 121.191 120.400 0.068 0.000 2.132 78 K HA 0.079 4.399 4.320 -0.000 0.000 0.240 78 K C -0.647 175.996 176.600 0.071 0.000 1.036 78 K CA 0.099 56.479 56.287 0.155 0.000 0.888 78 K CB 0.518 33.136 32.500 0.198 0.000 1.071 78 K HN 0.512 nan 8.250 nan 0.000 0.502 79 Q N -0.030 119.828 119.800 0.096 0.000 2.456 79 Q HA 0.405 4.745 4.340 -0.000 0.000 0.284 79 Q C -1.690 174.390 176.000 0.134 0.000 1.061 79 Q CA -0.718 55.158 55.803 0.122 0.000 0.799 79 Q CB 2.389 31.218 28.738 0.153 0.000 1.445 79 Q HN 0.385 nan 8.270 nan 0.000 0.411 80 V N 1.266 121.349 119.914 0.281 0.000 3.619 80 V HA 0.082 4.202 4.120 -0.000 0.000 0.515 80 V C 0.660 176.834 176.094 0.134 0.000 0.682 80 V CA 1.519 63.948 62.300 0.215 0.000 2.068 80 V CB -1.307 30.565 31.823 0.082 0.000 2.485 80 V HN 1.236 nan 8.190 nan 0.000 0.512 81 G N 4.192 113.079 108.800 0.144 0.000 2.348 81 G HA2 0.053 4.013 3.960 -0.000 0.000 0.199 81 G HA3 0.053 4.013 3.960 -0.000 0.000 0.199 81 G C -0.918 174.048 174.900 0.109 0.000 1.235 81 G CA 0.238 45.383 45.100 0.075 0.000 1.264 81 G HN 1.672 nan 8.290 nan 0.000 0.543 82 N N 0.643 119.380 118.700 0.061 0.000 2.430 82 N HA 0.671 5.411 4.740 -0.000 0.000 0.290 82 N C 0.463 175.986 175.510 0.022 0.000 1.063 82 N CA -0.509 52.572 53.050 0.051 0.000 0.883 82 N CB 1.974 40.474 38.487 0.023 0.000 1.465 82 N HN 0.832 nan 8.380 nan 0.000 0.493 83 R N 0.081 120.591 120.500 0.017 0.000 4.023 83 R HA -0.189 4.151 4.340 -0.000 0.000 0.368 83 R C -0.082 176.186 176.300 -0.052 0.000 1.187 83 R CA 0.619 56.707 56.100 -0.019 0.000 1.089 83 R CB -1.830 28.464 30.300 -0.010 0.000 1.574 83 R HN 0.834 nan 8.270 nan 0.000 0.564 84 I N -0.504 120.022 120.570 -0.072 0.000 2.996 84 I HA -0.050 4.120 4.170 -0.000 0.000 0.310 84 I C 0.759 176.819 176.117 -0.095 0.000 1.225 84 I CA 0.365 61.617 61.300 -0.080 0.000 1.442 84 I CB 0.158 38.103 38.000 -0.091 0.000 1.334 84 I HN -0.059 nan 8.210 nan 0.000 0.550 85 I N 6.886 127.421 120.570 -0.059 0.000 2.566 85 I HA 0.279 4.449 4.170 -0.000 0.000 0.303 85 I C 0.401 176.482 176.117 -0.060 0.000 0.983 85 I CA -0.602 60.665 61.300 -0.056 0.000 1.235 85 I CB 1.242 39.217 38.000 -0.042 0.000 1.386 85 I HN 0.778 nan 8.210 nan 0.000 0.494 86 K N 6.057 126.416 120.400 -0.068 0.000 2.382 86 K HA 0.269 4.589 4.320 -0.000 0.000 0.275 86 K C -1.044 175.487 176.600 -0.114 0.000 1.009 86 K CA -0.204 56.030 56.287 -0.088 0.000 0.970 86 K CB 0.543 32.991 32.500 -0.087 0.000 0.934 86 K HN 0.362 nan 8.250 nan 0.000 0.479 87 K N 2.222 122.528 120.400 -0.157 0.000 2.469 87 K HA 0.283 4.603 4.320 -0.000 0.000 0.254 87 K C -0.981 175.431 176.600 -0.313 0.000 0.939 87 K CA -0.960 55.203 56.287 -0.206 0.000 0.812 87 K CB 2.139 34.530 32.500 -0.182 0.000 1.301 87 K HN 0.617 nan 8.250 nan 0.000 0.433 88 R N 2.490 122.758 120.500 -0.388 0.000 2.460 88 R HA 0.464 4.804 4.340 -0.000 0.000 0.303 88 R C -1.017 175.024 176.300 -0.433 0.000 0.968 88 R CA -0.619 55.164 56.100 -0.528 0.000 0.889 88 R CB 0.655 30.502 30.300 -0.756 0.000 1.123 88 R HN 0.553 nan 8.270 nan 0.000 0.455 89 I N 2.628 122.972 120.570 -0.377 0.000 2.509 89 I HA 0.233 4.403 4.170 -0.000 0.000 0.293 89 I C -0.556 175.487 176.117 -0.124 0.000 1.020 89 I CA -0.741 60.379 61.300 -0.301 0.000 1.088 89 I CB 1.713 39.430 38.000 -0.471 0.000 1.267 89 I HN 0.613 nan 8.210 nan 0.000 0.430 90 H N 5.890 124.888 119.070 -0.120 0.000 2.640 90 H HA 0.730 5.286 4.556 -0.000 0.000 0.297 90 H C -1.301 174.031 175.328 0.007 0.000 1.073 90 H CA -0.206 55.825 56.048 -0.029 0.000 1.305 90 H CB 0.951 30.708 29.762 -0.008 0.000 1.404 90 H HN 0.381 nan 8.280 nan 0.000 0.459 91 V N 6.554 126.392 119.914 -0.128 0.000 2.851 91 V HA 0.434 4.554 4.120 -0.000 0.000 0.307 91 V C -0.978 175.098 176.094 -0.030 0.000 1.129 91 V CA -0.900 61.401 62.300 0.002 0.000 0.932 91 V CB 1.784 33.644 31.823 0.062 0.000 1.024 91 V HN 0.784 nan 8.190 nan 0.000 0.426 92 R N 2.842 123.377 120.500 0.058 0.000 2.583 92 R HA 0.352 4.692 4.340 -0.000 0.000 0.268 92 R C 0.819 177.099 176.300 -0.033 0.000 1.101 92 R CA 0.186 56.266 56.100 -0.033 0.000 1.180 92 R CB 1.599 31.839 30.300 -0.100 0.000 1.128 92 R HN 0.652 nan 8.270 nan 0.000 0.568 93 V N 1.644 121.482 119.914 -0.127 0.000 2.871 93 V HA -0.117 4.003 4.120 -0.000 0.000 0.256 93 V C 1.708 177.705 176.094 -0.163 0.000 1.082 93 V CA 1.440 63.695 62.300 -0.076 0.000 1.105 93 V CB -0.309 31.424 31.823 -0.149 0.000 0.713 93 V HN 0.597 nan 8.190 nan 0.000 0.473 94 E N 0.376 120.365 120.200 -0.352 0.000 2.301 94 E HA -0.272 4.078 4.350 -0.000 0.000 0.202 94 E C 1.295 177.524 176.600 -0.620 0.000 1.017 94 E CA 2.008 58.099 56.400 -0.515 0.000 0.831 94 E CB -0.263 29.034 29.700 -0.671 0.000 0.742 94 E HN 0.902 nan 8.360 nan 0.000 0.491 95 H N -2.143 116.899 119.070 -0.047 0.000 2.784 95 H HA 0.265 4.821 4.556 -0.000 0.000 0.273 95 H C -0.398 174.916 175.328 -0.023 0.000 1.112 95 H CA -0.272 55.743 56.048 -0.056 0.000 1.162 95 H CB 0.920 30.644 29.762 -0.062 0.000 1.586 95 H HN -0.187 nan 8.280 nan 0.000 0.548 96 V N 2.035 121.990 119.914 0.069 0.000 2.531 96 V HA 0.298 4.418 4.120 -0.000 0.000 0.301 96 V C -0.756 175.425 176.094 0.146 0.000 1.034 96 V CA -0.915 61.450 62.300 0.109 0.000 0.865 96 V CB 2.058 33.983 31.823 0.171 0.000 0.995 96 V HN 0.197 nan 8.190 nan 0.000 0.424 97 Q N 5.262 125.108 119.800 0.076 0.000 2.340 97 Q HA 0.493 4.833 4.340 -0.000 0.000 0.268 97 Q C -2.736 173.288 176.000 0.040 0.000 1.031 97 Q CA -2.184 53.666 55.803 0.077 0.000 0.804 97 Q CB 2.879 31.637 28.738 0.034 0.000 1.286 97 Q HN 0.426 nan 8.270 nan 0.000 0.448 98 P HA 0.048 nan 4.420 nan 0.000 0.275 98 P C -0.277 177.034 177.300 0.018 0.000 1.227 98 P CA -0.188 62.926 63.100 0.024 0.000 0.781 98 P CB 0.903 32.686 31.700 0.138 0.000 0.906 99 S N 2.254 117.957 115.700 0.005 0.000 2.422 99 S HA 0.093 4.563 4.470 -0.000 0.000 0.283 99 S C 1.467 176.079 174.600 0.020 0.000 1.163 99 S CA -0.516 57.694 58.200 0.016 0.000 1.054 99 S CB -0.487 62.728 63.200 0.024 0.000 0.967 99 S HN 0.427 nan 8.310 nan 0.000 0.499 100 R N 3.333 123.842 120.500 0.016 0.000 2.120 100 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 100 R C 2.479 178.784 176.300 0.007 0.000 1.123 100 R CA 1.854 57.963 56.100 0.016 0.000 0.975 100 R CB -0.743 29.564 30.300 0.011 0.000 0.866 100 R HN 0.810 nan 8.270 nan 0.000 0.446 101 C N 0.986 120.279 119.300 -0.012 0.000 2.413 101 C HA -0.079 4.381 4.460 -0.000 0.000 0.276 101 C C 2.037 177.019 174.990 -0.013 0.000 1.248 101 C CA 1.554 60.547 59.018 -0.042 0.000 1.742 101 C CB -1.173 26.523 27.740 -0.073 0.000 2.017 101 C HN 0.609 nan 8.230 nan 0.000 0.481 102 N N 0.587 119.287 118.700 0.000 0.000 2.142 102 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 102 N C 1.846 177.403 175.510 0.078 0.000 1.023 102 N CA 1.361 54.428 53.050 0.030 0.000 0.852 102 N CB -0.290 38.155 38.487 -0.069 0.000 0.998 102 N HN 0.566 nan 8.380 nan 0.000 0.424 103 E N 0.632 120.865 120.200 0.056 0.000 2.085 103 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 103 E C 1.770 178.413 176.600 0.072 0.000 0.994 103 E CA 0.931 57.366 56.400 0.058 0.000 0.801 103 E CB -0.155 29.573 29.700 0.046 0.000 0.743 103 E HN 0.404 nan 8.360 nan 0.000 0.453 104 E N 0.430 120.673 120.200 0.072 0.000 2.077 104 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 104 E C 1.795 178.485 176.600 0.150 0.000 0.989 104 E CA 0.745 57.191 56.400 0.076 0.000 0.800 104 E CB -0.386 29.335 29.700 0.035 0.000 0.746 104 E HN 0.111 nan 8.360 nan 0.000 0.452 105 F N 0.507 120.439 119.950 -0.031 0.000 2.134 105 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 105 F C 2.016 177.800 175.800 -0.028 0.000 1.097 105 F CA 1.200 59.178 58.000 -0.036 0.000 1.264 105 F CB -0.914 38.049 39.000 -0.062 0.000 1.001 105 F HN 0.243 nan 8.300 nan 0.000 0.479 106 L N 0.520 121.804 121.223 0.102 0.000 2.046 106 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 106 L C 2.395 179.264 176.870 -0.001 0.000 1.077 106 L CA 1.982 56.813 54.840 -0.015 0.000 0.747 106 L CB -1.318 40.745 42.059 0.007 0.000 0.896 106 L HN 0.306 nan 8.230 nan 0.000 0.432 107 Q N -0.783 119.040 119.800 0.039 0.000 2.096 107 Q HA -0.291 4.049 4.340 -0.000 0.000 0.204 107 Q C 2.390 178.411 176.000 0.034 0.000 0.982 107 Q CA 1.882 57.705 55.803 0.033 0.000 0.850 107 Q CB -0.083 28.680 28.738 0.041 0.000 0.901 107 Q HN 0.398 nan 8.270 nan 0.000 0.422 108 R N 0.540 121.083 120.500 0.073 0.000 2.115 108 R HA -0.114 4.226 4.340 -0.000 0.000 0.226 108 R C 1.960 178.283 176.300 0.039 0.000 1.100 108 R CA 1.542 57.694 56.100 0.086 0.000 0.980 108 R CB -0.131 30.274 30.300 0.175 0.000 0.875 108 R HN -0.007 nan 8.270 nan 0.000 0.445 109 K N 0.147 120.532 120.400 -0.026 0.000 2.026 109 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 109 K C 1.770 178.343 176.600 -0.046 0.000 1.048 109 K CA 1.520 57.754 56.287 -0.088 0.000 0.929 109 K CB -0.641 31.750 32.500 -0.183 0.000 0.713 109 K HN 0.221 nan 8.250 nan 0.000 0.439 110 L N 1.194 122.399 121.223 -0.029 0.000 2.083 110 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 110 L C 1.294 178.159 176.870 -0.007 0.000 1.083 110 L CA 1.903 56.733 54.840 -0.017 0.000 0.752 110 L CB -0.759 41.294 42.059 -0.010 0.000 0.899 110 L HN 0.333 nan 8.230 nan 0.000 0.433 111 N N -0.516 118.185 118.700 0.002 0.000 2.104 111 N HA -0.239 4.501 4.740 -0.000 0.000 0.190 111 N C 1.669 177.182 175.510 0.005 0.000 1.024 111 N CA 1.616 54.671 53.050 0.007 0.000 0.853 111 N CB -0.347 38.149 38.487 0.016 0.000 1.008 111 N HN 0.491 nan 8.380 nan 0.000 0.424 112 N N 0.226 118.928 118.700 0.003 0.000 2.084 112 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 112 N C 0.620 176.127 175.510 -0.005 0.000 1.030 112 N CA 1.189 54.240 53.050 0.002 0.000 0.849 112 N CB 0.150 38.637 38.487 0.001 0.000 1.012 112 N HN 0.169 nan 8.380 nan 0.000 0.423 113 D N -0.300 120.093 120.400 -0.011 0.000 2.323 113 D HA -0.064 4.576 4.640 -0.000 0.000 0.209 113 D C 1.684 177.980 176.300 -0.008 0.000 0.973 113 D CA 0.415 54.407 54.000 -0.013 0.000 0.874 113 D CB 0.152 40.940 40.800 -0.020 0.000 0.930 113 D HN 0.085 nan 8.370 nan 0.000 0.521 114 K N 0.988 121.385 120.400 -0.005 0.000 2.057 114 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 114 K C 1.882 178.481 176.600 -0.001 0.000 1.050 114 K CA 0.491 56.777 56.287 -0.003 0.000 0.935 114 K CB -0.407 32.093 32.500 -0.000 0.000 0.715 114 K HN 0.184 nan 8.250 nan 0.000 0.439 115 L N 1.731 122.954 121.223 0.000 0.000 2.083 115 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 115 L C 1.984 178.854 176.870 0.000 0.000 1.083 115 L CA 1.758 56.599 54.840 0.001 0.000 0.752 115 L CB -0.510 41.551 42.059 0.004 0.000 0.899 115 L HN 0.192 nan 8.230 nan 0.000 0.433 116 K N -0.152 120.247 120.400 -0.002 0.000 2.063 116 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 116 K C 2.127 178.726 176.600 -0.003 0.000 1.048 116 K CA 1.583 57.869 56.287 -0.003 0.000 0.928 116 K CB -0.249 32.248 32.500 -0.005 0.000 0.713 116 K HN 0.408 nan 8.250 nan 0.000 0.442 117 A N 1.519 124.337 122.820 -0.003 0.000 1.873 117 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 117 A C 2.124 179.707 177.584 -0.001 0.000 1.186 117 A CA 1.591 53.627 52.037 -0.003 0.000 0.616 117 A CB -0.466 18.532 19.000 -0.003 0.000 0.823 117 A HN 0.399 nan 8.150 nan 0.000 0.442 118 E N -0.142 120.058 120.200 -0.001 0.000 2.118 118 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 118 E C 1.600 178.200 176.600 0.000 0.000 0.992 118 E CA 1.035 57.435 56.400 0.000 0.000 0.804 118 E CB -0.188 29.512 29.700 0.001 0.000 0.741 118 E HN 0.521 nan 8.360 nan 0.000 0.458 119 A N 0.097 122.918 122.820 0.001 0.000 2.370 119 A HA 0.092 4.412 4.320 -0.000 0.000 0.238 119 A C 1.447 179.031 177.584 0.001 0.000 1.289 119 A CA 0.117 52.154 52.037 0.001 0.000 0.885 119 A CB 0.113 19.114 19.000 0.002 0.000 0.961 119 A HN 0.047 nan 8.150 nan 0.000 0.499 120 K N -1.646 118.754 120.400 -0.000 0.000 2.533 120 K HA 0.534 4.854 4.320 -0.000 0.000 0.202 120 K C 0.632 177.232 176.600 -0.000 0.000 1.096 120 K CA 0.881 57.168 56.287 -0.000 0.000 1.056 120 K CB 0.339 32.839 32.500 -0.001 0.000 0.890 120 K HN 0.171 nan 8.250 nan 0.000 0.552 121 A N -0.288 122.532 122.820 -0.000 0.000 2.141 121 A HA 0.410 4.730 4.320 -0.000 0.000 0.196 121 A C 0.286 177.870 177.584 0.000 0.000 1.502 121 A CA -0.199 51.838 52.037 -0.000 0.000 1.075 121 A CB 0.622 19.622 19.000 -0.000 0.000 1.217 121 A HN 0.014 nan 8.150 nan 0.000 0.477 122 R N 0.091 120.591 120.500 0.000 0.000 3.107 122 R HA 0.440 4.780 4.340 -0.000 0.000 0.224 122 R C -0.772 175.529 176.300 0.001 0.000 1.734 122 R CA 0.811 56.912 56.100 0.001 0.000 1.303 122 R CB 0.353 30.654 30.300 0.001 0.000 1.570 122 R HN 0.849 nan 8.270 nan 0.000 0.606 123 G N 0.984 109.785 108.800 0.001 0.000 2.349 123 G HA2 0.464 4.424 3.960 -0.000 0.000 0.294 123 G HA3 0.464 4.424 3.960 -0.000 0.000 0.294 123 G C -1.782 173.119 174.900 0.002 0.000 1.380 123 G CA -0.408 44.693 45.100 0.002 0.000 0.811 123 G HN 0.071 nan 8.290 nan 0.000 0.519 124 E N -1.121 119.080 120.200 0.002 0.000 2.363 124 E HA 0.611 4.960 4.350 -0.000 0.000 0.281 124 E C 0.180 176.781 176.600 0.003 0.000 0.953 124 E CA -0.166 56.235 56.400 0.002 0.000 0.778 124 E CB 2.049 31.750 29.700 0.002 0.000 1.220 124 E HN 1.136 nan 8.360 nan 0.000 0.431 125 V N -1.025 118.891 119.914 0.003 0.000 5.313 125 V HA 0.140 4.260 4.120 -0.000 0.000 0.120 125 V C 1.868 177.965 176.094 0.004 0.000 1.155 125 V CA 0.237 62.539 62.300 0.004 0.000 1.083 125 V CB -0.882 30.944 31.823 0.005 0.000 1.455 125 V HN 0.660 nan 8.190 nan 0.000 0.640 126 I N 0.723 121.296 120.570 0.004 0.000 2.493 126 I HA -0.047 4.123 4.170 -0.000 0.000 0.254 126 I C 2.436 178.555 176.117 0.004 0.000 1.160 126 I CA 1.851 63.154 61.300 0.004 0.000 1.445 126 I CB -0.808 37.195 38.000 0.005 0.000 1.086 126 I HN 0.337 nan 8.210 nan 0.000 0.433 127 S N 1.473 117.176 115.700 0.004 0.000 2.380 127 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 127 S C 2.004 176.606 174.600 0.003 0.000 1.043 127 S CA 2.336 60.537 58.200 0.003 0.000 1.038 127 S CB -0.703 62.498 63.200 0.003 0.000 0.872 127 S HN 0.590 nan 8.310 nan 0.000 0.456 128 T N 2.277 116.833 114.554 0.004 0.000 2.737 128 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 128 T C 1.838 176.540 174.700 0.004 0.000 1.040 128 T CA 1.072 63.174 62.100 0.004 0.000 1.142 128 T CB -0.205 68.666 68.868 0.005 0.000 0.861 128 T HN 0.285 nan 8.240 nan 0.000 0.456 129 K N 1.257 121.659 120.400 0.004 0.000 2.063 129 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 129 K C 2.432 179.033 176.600 0.002 0.000 1.048 129 K CA 1.231 57.520 56.287 0.004 0.000 0.928 129 K CB -0.337 32.166 32.500 0.005 0.000 0.713 129 K HN 0.422 nan 8.250 nan 0.000 0.442 130 R N 1.007 121.508 120.500 0.002 0.000 2.091 130 R HA -0.164 4.175 4.340 -0.000 0.000 0.238 130 R C 2.518 178.819 176.300 0.001 0.000 1.136 130 R CA 1.560 57.660 56.100 0.001 0.000 0.959 130 R CB -0.358 29.942 30.300 0.001 0.000 0.856 130 R HN 0.374 nan 8.270 nan 0.000 0.437 131 Q N 0.124 119.925 119.800 0.001 0.000 2.061 131 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 131 Q C -0.573 175.428 176.000 0.001 0.000 0.984 131 Q CA 1.400 57.204 55.803 0.001 0.000 0.846 131 Q CB -0.907 27.832 28.738 0.002 0.000 0.902 131 Q HN 0.376 nan 8.270 nan 0.000 0.421 132 P HA -0.153 nan 4.420 nan 0.000 0.214 132 P C 1.081 178.381 177.300 0.000 0.000 1.163 132 P CA 1.862 64.963 63.100 0.002 0.000 0.883 132 P CB -0.171 31.531 31.700 0.003 0.000 0.788 133 A N 0.175 122.994 122.820 -0.001 0.000 1.908 133 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 133 A C 2.581 180.163 177.584 -0.004 0.000 1.181 133 A CA 2.182 54.217 52.037 -0.004 0.000 0.627 133 A CB -1.812 17.184 19.000 -0.006 0.000 0.818 133 A HN 0.308 nan 8.150 nan 0.000 0.445 134 G N -0.515 108.283 108.800 -0.003 0.000 2.402 134 G HA2 0.042 4.002 3.960 -0.000 0.000 0.216 134 G HA3 0.042 4.002 3.960 -0.000 0.000 0.216 134 G C 0.706 175.604 174.900 -0.002 0.000 1.162 134 G CA 1.396 46.494 45.100 -0.003 0.000 0.777 134 G HN 0.620 nan 8.290 nan 0.000 0.539 135 P HA 0.044 nan 4.420 nan 0.000 0.219 135 P C 1.993 179.292 177.300 -0.001 0.000 1.146 135 P CA 2.703 65.802 63.100 -0.001 0.000 0.808 135 P CB -0.403 nan 31.700 nan 0.000 0.779 136 K N -1.286 119.114 120.400 -0.001 0.000 2.097 136 K HA 0.358 4.678 4.320 -0.000 0.000 0.206 136 K C 0.642 177.241 176.600 -0.000 0.000 1.049 136 K CA 1.481 57.767 56.287 -0.001 0.000 0.933 136 K CB -2.182 nan 32.500 nan 0.000 0.717 136 K HN 0.958 nan 8.250 nan 0.000 0.442 137 P HA 0.158 nan 4.420 nan 0.000 0.248 137 P C 0.335 177.635 177.300 -0.001 0.000 1.058 137 P CA 0.782 63.881 63.100 -0.001 0.000 0.752 137 P CB -0.995 nan 31.700 nan 0.000 0.615 138 G N -0.499 108.300 108.800 -0.001 0.000 2.437 138 G HA2 1.165 5.125 3.960 -0.000 0.000 0.319 138 G HA3 1.165 5.125 3.960 -0.000 0.000 0.319 138 G C 0.022 174.921 174.900 -0.000 0.000 1.158 138 G CA 0.660 45.759 45.100 -0.001 0.000 0.899 138 G HN 2.034 nan 8.290 nan 0.000 0.502 139 F N -1.675 118.275 119.950 0.001 0.000 4.162 139 F HA 0.643 5.170 4.527 -0.000 0.000 0.266 139 F C 0.192 175.993 175.800 0.003 0.000 0.735 139 F CA 0.100 58.100 58.000 0.000 0.000 0.776 139 F CB -0.341 nan 39.000 nan 0.000 2.431 139 F HN 1.487 nan 8.300 nan 0.000 0.321 140 M N -0.011 119.591 119.600 0.003 0.000 2.664 140 M HA 1.032 5.512 4.480 -0.000 0.000 0.314 140 M C 0.495 176.798 176.300 0.005 0.000 1.200 140 M CA 0.205 55.508 55.300 0.005 0.000 0.916 140 M CB 0.343 nan 32.600 nan 0.000 1.717 140 M HN 2.610 nan 8.290 nan 0.000 0.470 141 V N -1.109 118.810 119.914 0.009 0.000 3.359 141 V HA 0.277 4.397 4.120 -0.000 0.000 0.270 141 V C 1.367 177.470 176.094 0.016 0.000 1.583 141 V CA 0.620 62.928 62.300 0.014 0.000 1.019 141 V CB 0.316 nan 31.823 nan 0.000 0.831 141 V HN 0.906 nan 8.190 nan 0.000 0.426 142 E N 1.582 121.791 120.200 0.016 0.000 2.401 142 E HA -0.096 4.254 4.350 -0.000 0.000 0.199 142 E C 2.165 178.775 176.600 0.017 0.000 1.023 142 E CA 1.064 57.477 56.400 0.021 0.000 0.859 142 E CB -0.190 29.524 29.700 0.024 0.000 0.780 142 E HN 0.735 nan 8.360 nan 0.000 0.523 143 G N 0.345 109.152 108.800 0.013 0.000 2.491 143 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.218 143 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.218 143 G C 1.708 176.616 174.900 0.012 0.000 1.180 143 G CA 1.482 46.589 45.100 0.011 0.000 0.774 143 G HN 0.354 nan 8.290 nan 0.000 0.562 144 T N -0.235 114.327 114.554 0.014 0.000 3.067 144 T HA 0.013 4.363 4.350 -0.000 0.000 0.261 144 T C 2.502 177.212 174.700 0.016 0.000 1.110 144 T CA 1.759 63.868 62.100 0.015 0.000 1.113 144 T CB -0.383 68.495 68.868 0.017 0.000 0.917 144 T HN 0.259 nan 8.240 nan 0.000 0.499 145 T N 1.842 116.407 114.554 0.018 0.000 2.708 145 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 145 T C 1.704 176.410 174.700 0.010 0.000 1.037 145 T CA 1.188 63.298 62.100 0.017 0.000 1.146 145 T CB -0.313 68.570 68.868 0.025 0.000 0.865 145 T HN 0.301 nan 8.240 nan 0.000 0.435 146 I N 1.385 121.961 120.570 0.010 0.000 2.394 146 I HA -0.081 4.088 4.170 -0.000 0.000 0.251 146 I C 2.203 178.322 176.117 0.002 0.000 1.136 146 I CA 1.329 62.632 61.300 0.005 0.000 1.425 146 I CB -0.329 37.675 38.000 0.006 0.000 1.079 146 I HN 0.257 nan 8.210 nan 0.000 0.425 147 E N -0.566 119.638 120.200 0.006 0.000 2.118 147 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 147 E C 2.001 178.605 176.600 0.006 0.000 0.992 147 E CA 1.864 58.268 56.400 0.007 0.000 0.804 147 E CB -0.242 29.465 29.700 0.011 0.000 0.741 147 E HN 0.511 nan 8.360 nan 0.000 0.458 148 T N 0.501 115.059 114.554 0.006 0.000 2.777 148 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 148 T C 1.778 176.470 174.700 -0.013 0.000 1.040 148 T CA 0.799 62.901 62.100 0.004 0.000 1.141 148 T CB 0.055 68.929 68.868 0.010 0.000 0.868 148 T HN -0.022 nan 8.240 nan 0.000 0.444 149 V N 2.477 122.379 119.914 -0.020 0.000 3.620 149 V HA 0.043 4.163 4.120 -0.000 0.000 0.286 149 V C 2.240 178.309 176.094 -0.041 0.000 1.288 149 V CA 1.294 63.571 62.300 -0.038 0.000 1.178 149 V CB -1.037 30.767 31.823 -0.032 0.000 0.986 149 V HN 0.714 nan 8.190 nan 0.000 0.431 150 T N -2.321 112.216 114.554 -0.028 0.000 3.000 150 T HA 0.142 4.492 4.350 -0.000 0.000 0.248 150 T C -0.362 174.326 174.700 -0.021 0.000 1.034 150 T CA 0.344 62.430 62.100 -0.024 0.000 1.060 150 T CB -0.304 68.558 68.868 -0.010 0.000 0.983 150 T HN 0.435 nan 8.240 nan 0.000 0.482 151 P HA 0.289 nan 4.420 nan 0.000 0.239 151 P C 1.729 179.023 177.300 -0.011 0.000 1.188 151 P CA 0.307 63.413 63.100 0.010 0.000 0.794 151 P CB -0.215 31.504 31.700 0.032 0.000 0.937 152 I N -2.710 117.806 120.570 -0.091 0.000 3.111 152 I HA 0.192 4.361 4.170 -0.000 0.000 0.272 152 I C -1.635 174.170 176.117 -0.519 0.000 1.268 152 I CA -0.430 60.709 61.300 -0.268 0.000 1.467 152 I CB -1.875 36.009 38.000 -0.194 0.000 1.087 152 I HN -0.179 nan 8.210 nan 0.000 0.467 153 P HA 0.091 nan 4.420 nan 0.000 0.256 153 P C -0.820 176.436 177.300 -0.072 0.000 1.688 153 P CA 0.269 63.245 63.100 -0.206 0.000 1.162 153 P CB -0.722 30.920 31.700 -0.097 0.000 1.870 154 Y N 0.431 120.733 120.300 0.004 0.000 2.295 154 Y HA 0.297 4.847 4.550 -0.000 0.000 0.331 154 Y C 1.290 177.190 175.900 -0.000 0.000 1.311 154 Y CA -0.904 57.198 58.100 0.003 0.000 1.430 154 Y CB 0.555 39.017 38.460 0.005 0.000 1.339 154 Y HN 0.179 nan 8.280 nan 0.000 0.552 155 D N 0.657 121.173 120.400 0.193 0.000 2.928 155 D HA -0.123 4.517 4.640 -0.000 0.000 0.265 155 D C 1.852 178.183 176.300 0.051 0.000 1.542 155 D CA 0.999 55.057 54.000 0.095 0.000 1.133 155 D CB -1.084 39.762 40.800 0.076 0.000 1.057 155 D HN 0.496 nan 8.370 nan 0.000 0.331 156 V N 0.037 119.964 119.914 0.022 0.000 2.568 156 V HA -0.147 3.973 4.120 -0.000 0.000 0.253 156 V C 2.515 178.587 176.094 -0.038 0.000 1.072 156 V CA 1.626 63.921 62.300 -0.007 0.000 1.084 156 V CB -1.067 30.749 31.823 -0.012 0.000 0.676 156 V HN 0.173 nan 8.190 nan 0.000 0.469 157 V N 2.145 122.008 119.914 -0.085 0.000 2.871 157 V HA -0.170 3.950 4.120 -0.000 0.000 0.256 157 V C 2.322 178.370 176.094 -0.075 0.000 1.082 157 V CA 2.258 64.472 62.300 -0.144 0.000 1.105 157 V CB -0.779 30.836 31.823 -0.346 0.000 0.713 157 V HN 0.908 nan 8.190 nan 0.000 0.473 158 N N 0.289 118.985 118.700 -0.007 0.000 2.173 158 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 158 N C 1.627 177.139 175.510 0.002 0.000 1.025 158 N CA 1.548 54.619 53.050 0.035 0.000 0.852 158 N CB -0.354 38.193 38.487 0.100 0.000 0.998 158 N HN 0.638 nan 8.380 nan 0.000 0.427 159 D N 1.443 121.840 120.400 -0.004 0.000 2.123 159 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 159 D C 2.093 178.379 176.300 -0.022 0.000 0.976 159 D CA 0.505 54.496 54.000 -0.015 0.000 0.831 159 D CB -0.572 40.223 40.800 -0.009 0.000 0.974 159 D HN 0.319 nan 8.370 nan 0.000 0.469 160 L N 0.645 121.855 121.223 -0.021 0.000 2.042 160 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 160 L C 1.780 178.640 176.870 -0.016 0.000 1.076 160 L CA 1.766 56.596 54.840 -0.017 0.000 0.749 160 L CB -0.598 41.444 42.059 -0.029 0.000 0.893 160 L HN -0.104 nan 8.230 nan 0.000 0.432 161 K N -0.072 120.311 120.400 -0.027 0.000 2.444 161 K HA 0.078 4.398 4.320 -0.000 0.000 0.193 161 K C 1.713 178.286 176.600 -0.045 0.000 1.024 161 K CA 0.668 56.939 56.287 -0.026 0.000 1.077 161 K CB 0.118 32.602 32.500 -0.027 0.000 0.833 161 K HN 0.500 nan 8.250 nan 0.000 0.517 162 G N -0.486 108.281 108.800 -0.056 0.000 2.712 162 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.212 162 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.212 162 G C 1.219 176.036 174.900 -0.139 0.000 1.142 162 G CA 0.637 45.691 45.100 -0.076 0.000 0.789 162 G HN 0.368 nan 8.290 nan 0.000 0.535 163 G N -1.495 107.184 108.800 -0.201 0.000 2.747 163 G HA2 0.427 4.387 3.960 -0.000 0.000 0.202 163 G HA3 0.427 4.387 3.960 -0.000 0.000 0.202 163 G C 0.037 174.445 174.900 -0.821 0.000 1.090 163 G CA 0.027 44.863 45.100 -0.441 0.000 0.779 163 G HN 0.227 nan 8.290 nan 0.000 0.535 164 Y N 0.000 120.291 120.300 -0.016 0.000 2.660 164 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 164 Y CA 0.000 58.090 58.100 -0.017 0.000 1.940 164 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 164 Y HN 0.000 nan 8.280 nan 0.000 0.758