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 1nnr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTGLNHLTL AVADLPASIA FYRDLLGFRL EARWDQGAYL ELGSLWLCLS DATA SEQUENCE REPQYGGPAA DYTHYAFGIA AADFARFAAQ LRAHGVREWK QNRSEGDSFY DATA SEQUENCE FLDPDGHRLE AHVGDLRSRL AACRQAPYAG MRFA 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 L N 3.866 125.092 121.223 0.005 0.000 2.417 2 L HA 0.450 4.791 4.340 0.002 0.000 0.268 2 L C 1.250 178.125 176.870 0.009 0.000 1.158 2 L CA -0.048 54.795 54.840 0.005 0.000 0.819 2 L CB 1.166 43.224 42.059 -0.002 0.000 1.112 2 L HN 0.946 nan 8.230 nan 0.000 0.458 3 T N -2.340 112.223 114.554 0.014 0.000 2.971 3 T HA 0.498 4.849 4.350 0.002 0.000 0.252 3 T C 0.627 175.340 174.700 0.022 0.000 1.022 3 T CA 0.208 62.319 62.100 0.019 0.000 0.980 3 T CB 0.785 69.667 68.868 0.024 0.000 1.044 3 T HN 0.884 nan 8.240 nan 0.000 0.501 4 G N 1.045 109.856 108.800 0.020 0.000 2.368 4 G HA2 0.371 4.332 3.960 0.002 0.000 0.269 4 G HA3 0.371 4.332 3.960 0.002 0.000 0.269 4 G C -2.161 172.748 174.900 0.015 0.000 1.291 4 G CA -0.729 44.384 45.100 0.022 0.000 0.903 4 G HN 0.387 nan 8.290 nan 0.000 0.483 5 L N 2.117 123.354 121.223 0.022 0.000 2.278 5 L HA 0.449 4.790 4.340 0.002 0.000 0.287 5 L C 1.460 178.353 176.870 0.039 0.000 1.072 5 L CA -0.313 54.532 54.840 0.008 0.000 0.819 5 L CB 0.648 42.718 42.059 0.018 0.000 1.176 5 L HN 0.686 nan 8.230 nan 0.000 0.435 6 N N 2.921 121.627 118.700 0.009 0.000 2.092 6 N HA -0.058 4.683 4.740 0.002 0.000 0.189 6 N C -0.198 175.406 175.510 0.155 0.000 1.040 6 N CA 1.131 54.247 53.050 0.110 0.000 0.845 6 N CB 0.239 38.791 38.487 0.109 0.000 1.017 6 N HN 0.802 nan 8.380 nan 0.000 0.426 7 H N -1.549 117.428 119.070 -0.156 0.000 2.990 7 H HA 0.408 4.965 4.556 0.002 0.000 0.336 7 H C -1.578 173.586 175.328 -0.274 0.000 1.306 7 H CA -0.899 54.955 56.048 -0.324 0.000 1.118 7 H CB 1.015 30.144 29.762 -1.056 0.000 1.856 7 H HN 0.034 nan 8.280 nan 0.000 0.538 8 L N 1.074 122.196 121.223 -0.169 0.000 2.341 8 L HA 0.547 4.888 4.340 0.002 0.000 0.278 8 L C -0.894 175.850 176.870 -0.211 0.000 1.005 8 L CA 0.067 54.784 54.840 -0.206 0.000 0.818 8 L CB 2.058 44.030 42.059 -0.144 0.000 1.259 8 L HN 0.794 nan 8.230 nan 0.000 0.418 9 T N 6.393 120.810 114.554 -0.227 0.000 2.792 9 T HA 0.687 5.038 4.350 0.002 0.000 0.280 9 T C -0.569 173.948 174.700 -0.304 0.000 0.990 9 T CA -0.250 61.728 62.100 -0.204 0.000 0.960 9 T CB 0.921 69.722 68.868 -0.112 0.000 0.939 9 T HN 0.495 nan 8.240 nan 0.000 0.439 10 L N 2.239 123.260 121.223 -0.338 0.000 2.365 10 L HA 0.768 5.109 4.340 0.002 0.000 0.273 10 L C 0.420 177.124 176.870 -0.277 0.000 1.000 10 L CA -1.320 53.264 54.840 -0.427 0.000 0.819 10 L CB 1.564 43.291 42.059 -0.553 0.000 1.284 10 L HN 0.668 nan 8.230 nan 0.000 0.418 11 A N 2.741 125.366 122.820 -0.325 0.000 2.450 11 A HA 0.592 4.913 4.320 0.002 0.000 0.255 11 A C -0.183 177.268 177.584 -0.221 0.000 1.096 11 A CA -0.298 51.501 52.037 -0.397 0.000 0.778 11 A CB 0.359 18.893 19.000 -0.777 0.000 1.031 11 A HN 0.670 nan 8.150 nan 0.000 0.494 12 V N -0.229 119.627 119.914 -0.096 0.000 2.686 12 V HA 0.774 4.895 4.120 0.002 0.000 0.306 12 V C 0.420 176.556 176.094 0.069 0.000 1.065 12 V CA -0.036 62.301 62.300 0.061 0.000 0.894 12 V CB 1.066 32.901 31.823 0.020 0.000 1.004 12 V HN 1.294 nan 8.190 nan 0.000 0.424 13 A N 2.644 125.545 122.820 0.134 0.000 1.943 13 A HA 0.236 4.557 4.320 0.002 0.000 0.213 13 A C 0.956 178.557 177.584 0.028 0.000 1.181 13 A CA 1.244 53.337 52.037 0.094 0.000 0.653 13 A CB -0.175 18.879 19.000 0.090 0.000 0.833 13 A HN 0.941 nan 8.150 nan 0.000 0.451 14 D N 0.010 120.419 120.400 0.016 0.000 2.472 14 D HA 0.319 4.960 4.640 0.002 0.000 0.234 14 D C 0.704 176.998 176.300 -0.009 0.000 1.088 14 D CA -0.512 53.487 54.000 -0.002 0.000 0.882 14 D CB 0.972 41.770 40.800 -0.003 0.000 1.037 14 D HN 0.002 nan 8.370 nan 0.000 0.520 15 L N 6.305 127.507 121.223 -0.035 0.000 1.989 15 L HA 0.053 4.394 4.340 0.002 0.000 0.211 15 L C -1.002 175.848 176.870 -0.034 0.000 1.071 15 L CA 1.943 56.746 54.840 -0.062 0.000 0.749 15 L CB -1.135 40.850 42.059 -0.124 0.000 0.890 15 L HN 0.324 nan 8.230 nan 0.000 0.431 16 P HA -0.179 nan 4.420 nan 0.000 0.216 16 P C 1.508 178.827 177.300 0.031 0.000 1.153 16 P CA 2.115 65.215 63.100 0.001 0.000 0.858 16 P CB -0.182 31.519 31.700 0.001 0.000 0.789 17 A N -1.052 121.788 122.820 0.032 0.000 1.930 17 A HA -0.128 4.193 4.320 0.002 0.000 0.217 17 A C 2.337 179.978 177.584 0.095 0.000 1.175 17 A CA 1.947 54.017 52.037 0.054 0.000 0.627 17 A CB -1.392 17.625 19.000 0.029 0.000 0.815 17 A HN 0.109 nan 8.150 nan 0.000 0.443 18 S N -0.283 115.469 115.700 0.087 0.000 2.387 18 S HA -0.030 4.441 4.470 0.002 0.000 0.226 18 S C 1.771 176.535 174.600 0.273 0.000 1.026 18 S CA 1.188 59.493 58.200 0.176 0.000 0.972 18 S CB -0.414 62.876 63.200 0.149 0.000 0.814 18 S HN 0.541 nan 8.310 nan 0.000 0.477 19 I N 1.716 122.372 120.570 0.144 0.000 2.202 19 I HA -0.190 3.981 4.170 0.002 0.000 0.242 19 I C 2.682 178.891 176.117 0.153 0.000 1.091 19 I CA 1.153 62.530 61.300 0.129 0.000 1.368 19 I CB -0.460 37.567 38.000 0.045 0.000 1.058 19 I HN 0.255 nan 8.210 nan 0.000 0.410 20 A N 0.351 123.246 122.820 0.125 0.000 1.972 20 A HA -0.245 4.076 4.320 0.002 0.000 0.219 20 A C 2.238 179.890 177.584 0.113 0.000 1.169 20 A CA 1.423 53.520 52.037 0.101 0.000 0.635 20 A CB -0.891 18.157 19.000 0.080 0.000 0.810 20 A HN 0.508 nan 8.150 nan 0.000 0.446 21 F N -1.299 118.637 119.950 -0.022 0.000 2.149 21 F HA -0.082 4.446 4.527 0.001 0.000 0.294 21 F C 2.063 177.767 175.800 -0.160 0.000 1.095 21 F CA 1.522 59.447 58.000 -0.124 0.000 1.276 21 F CB -0.114 38.779 39.000 -0.177 0.000 1.023 21 F HN 0.254 nan 8.300 nan 0.000 0.480 22 Y N -0.079 120.360 120.300 0.230 0.000 2.337 22 Y HA -0.015 4.536 4.550 0.002 0.000 0.293 22 Y C 2.692 178.635 175.900 0.072 0.000 1.123 22 Y CA 1.260 59.382 58.100 0.036 0.000 1.201 22 Y CB -0.414 37.913 38.460 -0.223 0.000 1.011 22 Y HN -0.048 nan 8.280 nan 0.000 0.545 23 R N 0.400 121.025 120.500 0.209 0.000 2.055 23 R HA -0.136 4.205 4.340 0.002 0.000 0.228 23 R C 1.267 177.618 176.300 0.084 0.000 1.143 23 R CA 2.054 58.255 56.100 0.168 0.000 0.945 23 R CB -0.144 30.232 30.300 0.128 0.000 0.841 23 R HN 0.262 nan 8.270 nan 0.000 0.429 24 D N 0.366 120.771 120.400 0.009 0.000 2.144 24 D HA -0.090 4.552 4.640 0.002 0.000 0.207 24 D C 2.042 178.246 176.300 -0.159 0.000 0.970 24 D CA 0.534 54.501 54.000 -0.055 0.000 0.853 24 D CB -0.175 40.591 40.800 -0.056 0.000 1.007 24 D HN 0.112 nan 8.370 nan 0.000 0.469 25 L N 0.679 121.714 121.223 -0.313 0.000 1.994 25 L HA -0.056 4.285 4.340 0.002 0.000 0.208 25 L C 2.319 179.009 176.870 -0.300 0.000 1.071 25 L CA 1.324 55.860 54.840 -0.506 0.000 0.745 25 L CB -0.866 40.654 42.059 -0.899 0.000 0.892 25 L HN 0.095 nan 8.230 nan 0.000 0.431 26 L N -1.557 119.563 121.223 -0.171 0.000 2.554 26 L HA 0.205 4.546 4.340 0.002 0.000 0.225 26 L C 1.368 178.343 176.870 0.175 0.000 1.104 26 L CA 0.703 55.607 54.840 0.107 0.000 0.866 26 L CB -0.221 41.966 42.059 0.213 0.000 1.047 26 L HN 0.505 nan 8.230 nan 0.000 0.468 27 G N 0.509 109.398 108.800 0.149 0.000 2.136 27 G HA2 -0.289 3.672 3.960 0.002 0.000 0.242 27 G HA3 -0.289 3.672 3.960 0.002 0.000 0.242 27 G C 0.064 175.038 174.900 0.123 0.000 0.989 27 G CA -0.344 44.817 45.100 0.101 0.000 0.682 27 G HN 0.122 nan 8.290 nan 0.000 0.522 28 F N 0.325 120.298 119.950 0.039 0.000 2.496 28 F HA 0.422 4.950 4.527 0.001 0.000 0.344 28 F C 1.341 177.178 175.800 0.062 0.000 1.155 28 F CA -0.198 57.838 58.000 0.060 0.000 1.302 28 F CB 0.545 39.607 39.000 0.104 0.000 1.159 28 F HN 0.163 nan 8.300 nan 0.000 0.595 29 R N 2.714 123.340 120.500 0.209 0.000 2.298 29 R HA 0.364 4.705 4.340 0.002 0.000 0.310 29 R C -0.982 175.427 176.300 0.181 0.000 1.068 29 R CA -0.867 55.322 56.100 0.150 0.000 0.957 29 R CB 0.387 30.738 30.300 0.085 0.000 1.003 29 R HN 0.609 nan 8.270 nan 0.000 0.454 30 L N 4.840 126.152 121.223 0.149 0.000 2.385 30 L HA 0.110 4.451 4.340 0.002 0.000 0.281 30 L C 0.597 177.544 176.870 0.127 0.000 1.106 30 L CA 0.586 55.511 54.840 0.142 0.000 0.856 30 L CB 0.960 43.085 42.059 0.110 0.000 1.186 30 L HN 0.756 nan 8.230 nan 0.000 0.453 31 E N 4.165 124.458 120.200 0.156 0.000 2.075 31 E HA 0.296 4.647 4.350 0.002 0.000 0.190 31 E C 0.060 176.748 176.600 0.146 0.000 0.969 31 E CA 0.970 57.448 56.400 0.130 0.000 0.815 31 E CB 0.269 30.038 29.700 0.116 0.000 0.776 31 E HN 0.717 nan 8.360 nan 0.000 0.457 32 A N 0.683 123.631 122.820 0.213 0.000 2.606 32 A HA 0.658 4.979 4.320 0.002 0.000 0.293 32 A C -0.777 176.934 177.584 0.212 0.000 1.082 32 A CA -0.754 51.408 52.037 0.208 0.000 0.685 32 A CB 1.729 20.873 19.000 0.239 0.000 1.284 32 A HN 0.118 nan 8.150 nan 0.000 0.408 33 R N -0.418 120.194 120.500 0.186 0.000 2.867 33 R HA 0.868 5.210 4.340 0.002 0.000 0.268 33 R C -1.141 175.324 176.300 0.276 0.000 1.014 33 R CA -0.529 55.631 56.100 0.100 0.000 0.946 33 R CB 1.441 31.726 30.300 -0.024 0.000 1.208 33 R HN 1.347 nan 8.270 nan 0.000 0.477 34 W N 0.081 121.323 121.300 -0.096 0.000 2.940 34 W HA 0.447 5.108 4.660 0.002 0.000 0.394 34 W C -0.519 175.965 176.519 -0.058 0.000 1.155 34 W CA -0.706 56.595 57.345 -0.072 0.000 1.165 34 W CB 0.233 29.640 29.460 -0.088 0.000 1.492 34 W HN 0.424 nan 8.180 nan 0.000 0.593 35 D N -0.135 120.330 120.400 0.108 0.000 2.178 35 D HA -0.149 4.492 4.640 0.002 0.000 0.201 35 D C 1.660 177.881 176.300 -0.132 0.000 0.980 35 D CA 1.555 55.549 54.000 -0.010 0.000 0.842 35 D CB 0.054 40.899 40.800 0.075 0.000 0.948 35 D HN 0.285 nan 8.370 nan 0.000 0.472 36 Q N -0.466 119.213 119.800 -0.202 0.000 2.219 36 Q HA 0.428 4.769 4.340 0.002 0.000 0.209 36 Q C 0.802 176.380 176.000 -0.703 0.000 0.854 36 Q CA -0.072 55.587 55.803 -0.241 0.000 0.960 36 Q CB 1.643 30.470 28.738 0.147 0.000 1.116 36 Q HN 0.188 nan 8.270 nan 0.000 0.500 37 G N -0.372 107.507 108.800 -1.535 0.000 2.317 37 G HA2 0.573 4.534 3.960 0.002 0.000 0.293 37 G HA3 0.573 4.534 3.960 0.002 0.000 0.293 37 G C -1.891 171.917 174.900 -1.821 0.000 1.287 37 G CA -0.144 44.037 45.100 -1.533 0.000 0.850 37 G HN 0.168 nan 8.290 nan 0.000 0.515 38 A N -1.009 121.118 122.820 -1.156 0.000 2.539 38 A HA 0.858 5.179 4.320 0.002 0.000 0.296 38 A C -1.733 175.773 177.584 -0.129 0.000 1.073 38 A CA -0.635 51.047 52.037 -0.592 0.000 0.700 38 A CB 1.192 20.039 19.000 -0.255 0.000 1.296 38 A HN 0.958 nan 8.150 nan 0.000 0.405 39 Y N 0.779 121.259 120.300 0.300 0.000 2.335 39 Y HA 0.632 5.183 4.550 0.002 0.000 0.338 39 Y C -0.468 175.572 175.900 0.234 0.000 0.977 39 Y CA -0.786 57.535 58.100 0.369 0.000 1.114 39 Y CB 1.772 40.469 38.460 0.395 0.000 1.182 39 Y HN 0.538 nan 8.280 nan 0.000 0.463 40 L N 2.393 123.876 121.223 0.433 0.000 2.359 40 L HA 0.571 4.912 4.340 0.002 0.000 0.256 40 L C -0.901 176.223 176.870 0.423 0.000 1.026 40 L CA -0.863 54.182 54.840 0.341 0.000 0.828 40 L CB 2.554 44.769 42.059 0.260 0.000 1.406 40 L HN 0.570 nan 8.230 nan 0.000 0.413 41 E N 1.138 121.565 120.200 0.378 0.000 2.278 41 E HA 0.575 4.926 4.350 0.002 0.000 0.272 41 E C -1.991 174.671 176.600 0.103 0.000 0.890 41 E CA -0.669 55.887 56.400 0.259 0.000 0.770 41 E CB 2.226 31.994 29.700 0.112 0.000 1.212 41 E HN 0.490 nan 8.360 nan 0.000 0.415 42 L N 5.646 126.825 121.223 -0.073 0.000 2.388 42 L HA 0.578 4.919 4.340 0.002 0.000 0.267 42 L C 0.490 177.260 176.870 -0.166 0.000 0.995 42 L CA 0.864 55.462 54.840 -0.403 0.000 0.864 42 L CB 1.037 42.343 42.059 -1.254 0.000 1.216 42 L HN 0.849 nan 8.230 nan 0.000 0.430 43 G N 3.421 112.160 108.800 -0.102 0.000 2.620 43 G HA2 -0.442 3.519 3.960 0.002 0.000 0.315 43 G HA3 -0.442 3.519 3.960 0.002 0.000 0.315 43 G C 0.841 175.744 174.900 0.005 0.000 1.179 43 G CA 0.962 46.039 45.100 -0.038 0.000 0.971 43 G HN 1.320 nan 8.290 nan 0.000 0.544 44 S N -0.127 115.593 115.700 0.032 0.000 2.524 44 S HA 0.518 4.989 4.470 0.002 0.000 0.215 44 S C 0.954 175.628 174.600 0.123 0.000 0.986 44 S CA 0.951 59.189 58.200 0.063 0.000 0.911 44 S CB 0.301 63.535 63.200 0.057 0.000 0.805 44 S HN 1.486 nan 8.310 nan 0.000 0.501 45 L N 2.619 123.923 121.223 0.135 0.000 2.367 45 L HA 0.533 4.874 4.340 0.002 0.000 0.275 45 L C -0.690 176.386 176.870 0.344 0.000 1.129 45 L CA -0.437 54.541 54.840 0.230 0.000 0.839 45 L CB 0.497 42.703 42.059 0.244 0.000 1.133 45 L HN 0.479 nan 8.230 nan 0.000 0.453 46 W N 7.813 129.205 121.300 0.152 0.000 2.294 46 W HA 0.460 5.122 4.660 0.002 0.000 0.314 46 W C -1.862 174.766 176.519 0.181 0.000 1.044 46 W CA -1.618 55.812 57.345 0.142 0.000 1.284 46 W CB 1.107 30.610 29.460 0.072 0.000 1.231 46 W HN 0.519 nan 8.180 nan 0.000 0.419 47 L N 8.724 130.251 121.223 0.508 0.000 2.265 47 L HA 0.449 4.790 4.340 0.002 0.000 0.289 47 L C -0.626 176.350 176.870 0.177 0.000 1.033 47 L CA -0.397 54.550 54.840 0.178 0.000 0.814 47 L CB 0.945 43.041 42.059 0.061 0.000 1.203 47 L HN 0.501 nan 8.230 nan 0.000 0.423 48 C N 6.689 125.982 119.300 -0.013 0.000 2.330 48 C HA 0.582 5.043 4.460 0.002 0.000 0.344 48 C C -0.148 174.801 174.990 -0.069 0.000 1.273 48 C CA -0.930 58.160 59.018 0.120 0.000 1.879 48 C CB -0.373 27.466 27.740 0.165 0.000 2.376 48 C HN 0.815 nan 8.230 nan 0.000 0.534 49 L N 5.906 127.068 121.223 -0.101 0.000 2.272 49 L HA 0.440 4.781 4.340 0.002 0.000 0.289 49 L C 0.298 177.031 176.870 -0.229 0.000 1.032 49 L CA 0.137 54.858 54.840 -0.198 0.000 0.810 49 L CB 1.545 43.475 42.059 -0.215 0.000 1.205 49 L HN 0.768 nan 8.230 nan 0.000 0.422 50 S N 4.871 120.463 115.700 -0.180 0.000 2.566 50 S HA 0.325 4.796 4.470 0.002 0.000 0.324 50 S C -0.243 174.263 174.600 -0.157 0.000 1.081 50 S CA -0.868 57.241 58.200 -0.153 0.000 1.105 50 S CB 0.801 63.950 63.200 -0.085 0.000 0.981 50 S HN 0.649 nan 8.310 nan 0.000 0.464 51 R N 3.498 123.893 120.500 -0.175 0.000 2.401 51 R HA 0.222 4.563 4.340 0.002 0.000 0.299 51 R C -0.883 175.374 176.300 -0.071 0.000 1.064 51 R CA 0.299 56.323 56.100 -0.127 0.000 1.000 51 R CB 0.255 30.466 30.300 -0.150 0.000 0.973 51 R HN 0.753 nan 8.270 nan 0.000 0.438 52 E N 6.198 126.374 120.200 -0.039 0.000 2.432 52 E HA 0.201 4.552 4.350 0.002 0.000 0.272 52 E C -1.959 174.683 176.600 0.071 0.000 0.937 52 E CA -1.749 54.650 56.400 -0.001 0.000 0.812 52 E CB 2.060 31.727 29.700 -0.054 0.000 1.377 52 E HN 0.481 nan 8.360 nan 0.000 0.399 53 P HA -0.134 nan 4.420 nan 0.000 0.216 53 P C 0.623 177.960 177.300 0.061 0.000 1.156 53 P CA 0.862 63.990 63.100 0.047 0.000 0.855 53 P CB 0.451 32.165 31.700 0.024 0.000 0.786 54 Q N -0.913 118.925 119.800 0.062 0.000 2.491 54 Q HA -0.045 4.296 4.340 0.002 0.000 0.214 54 Q C 0.284 176.334 176.000 0.082 0.000 0.970 54 Q CA -0.152 55.681 55.803 0.050 0.000 0.960 54 Q CB -1.332 27.429 28.738 0.038 0.000 0.996 54 Q HN 0.375 nan 8.270 nan 0.000 0.524 55 Y N 1.167 121.457 120.300 -0.018 0.000 2.650 55 Y HA 0.186 4.737 4.550 0.001 0.000 0.331 55 Y C 1.403 177.283 175.900 -0.034 0.000 1.165 55 Y CA 0.217 58.306 58.100 -0.018 0.000 1.473 55 Y CB 0.540 38.992 38.460 -0.013 0.000 1.224 55 Y HN 0.081 nan 8.280 nan 0.000 0.533 56 G N 3.388 111.889 108.800 -0.499 0.000 2.777 56 G HA2 0.396 4.357 3.960 0.002 0.000 0.211 56 G HA3 0.396 4.357 3.960 0.002 0.000 0.211 56 G C 0.543 175.007 174.900 -0.727 0.000 1.149 56 G CA 0.363 45.182 45.100 -0.468 0.000 0.785 56 G HN 1.375 nan 8.290 nan 0.000 0.536 57 G N 0.011 107.887 108.800 -1.540 0.000 2.663 57 G HA2 0.076 4.037 3.960 0.002 0.000 0.686 57 G HA3 0.076 4.037 3.960 0.002 0.000 0.686 57 G C -2.594 172.085 174.900 -0.369 0.000 1.288 57 G CA -0.480 44.019 45.100 -1.002 0.000 0.836 57 G HN 0.297 nan 8.290 nan 0.000 0.584 58 P HA 0.514 nan 4.420 nan 0.000 0.273 58 P C 0.485 177.774 177.300 -0.018 0.000 1.250 58 P CA 0.471 63.619 63.100 0.079 0.000 0.793 58 P CB 0.365 32.147 31.700 0.136 0.000 1.011 59 A N 0.856 123.679 122.820 0.004 0.000 2.445 59 A HA 0.410 4.731 4.320 0.002 0.000 0.242 59 A C 0.774 178.332 177.584 -0.043 0.000 1.075 59 A CA -0.006 52.020 52.037 -0.019 0.000 0.777 59 A CB -0.559 18.439 19.000 -0.003 0.000 1.013 59 A HN 0.578 nan 8.150 nan 0.000 0.493 60 A N 2.947 125.743 122.820 -0.040 0.000 2.899 60 A HA 0.464 4.785 4.320 0.002 0.000 0.287 60 A C 0.221 177.793 177.584 -0.021 0.000 1.715 60 A CA 0.202 52.215 52.037 -0.040 0.000 1.393 60 A CB -0.867 18.119 19.000 -0.023 0.000 1.070 60 A HN 0.904 nan 8.150 nan 0.000 0.587 61 D N -0.330 120.047 120.400 -0.039 0.000 2.781 61 D HA 0.121 4.762 4.640 0.002 0.000 0.295 61 D C -0.075 176.236 176.300 0.018 0.000 1.143 61 D CA -0.511 53.494 54.000 0.009 0.000 1.076 61 D CB 0.476 41.278 40.800 0.004 0.000 1.444 61 D HN 0.181 nan 8.370 nan 0.000 0.567 62 Y N -0.134 120.132 120.300 -0.057 0.000 2.462 62 Y HA 0.153 4.704 4.550 0.002 0.000 0.261 62 Y C 0.578 176.484 175.900 0.009 0.000 1.146 62 Y CA 0.018 58.135 58.100 0.028 0.000 1.283 62 Y CB 0.536 39.055 38.460 0.097 0.000 1.090 62 Y HN 0.228 nan 8.280 nan 0.000 0.526 63 T N 3.979 118.473 114.554 -0.101 0.000 2.800 63 T HA -0.042 4.309 4.350 0.002 0.000 0.283 63 T C -0.550 173.855 174.700 -0.491 0.000 0.999 63 T CA 0.966 62.892 62.100 -0.290 0.000 1.176 63 T CB -0.511 68.230 68.868 -0.211 0.000 0.973 63 T HN 0.523 nan 8.240 nan 0.000 0.519 64 H N 1.144 119.775 119.070 -0.732 0.000 2.917 64 H HA 0.300 4.856 4.556 0.002 0.000 0.299 64 H C -2.061 172.776 175.328 -0.817 0.000 1.418 64 H CA -1.129 54.366 56.048 -0.921 0.000 1.138 64 H CB 0.704 30.147 29.762 -0.531 0.000 1.830 64 H HN 0.563 nan 8.280 nan 0.000 0.514 65 Y N 0.162 120.494 120.300 0.053 0.000 2.327 65 Y HA 0.650 5.201 4.550 0.002 0.000 0.325 65 Y C -0.179 175.520 175.900 -0.334 0.000 0.999 65 Y CA -0.788 57.211 58.100 -0.169 0.000 1.195 65 Y CB 2.142 40.493 38.460 -0.180 0.000 1.132 65 Y HN 0.856 nan 8.280 nan 0.000 0.455 66 A N 4.186 126.880 122.820 -0.210 0.000 2.318 66 A HA 0.849 5.170 4.320 0.002 0.000 0.324 66 A C -1.290 176.114 177.584 -0.300 0.000 1.170 66 A CA -0.562 51.365 52.037 -0.182 0.000 0.810 66 A CB 0.396 19.414 19.000 0.030 0.000 1.198 66 A HN 0.646 nan 8.150 nan 0.000 0.484 67 F N 1.162 121.266 119.950 0.257 0.000 2.483 67 F HA 0.610 5.139 4.527 0.002 0.000 0.329 67 F C 1.228 177.114 175.800 0.144 0.000 1.064 67 F CA -0.455 57.664 58.000 0.200 0.000 0.986 67 F CB 1.637 40.769 39.000 0.219 0.000 1.218 67 F HN 0.673 nan 8.300 nan 0.000 0.484 68 G N 1.009 109.976 108.800 0.277 0.000 2.503 68 G HA2 0.517 4.478 3.960 0.002 0.000 0.257 68 G HA3 0.517 4.478 3.960 0.002 0.000 0.257 68 G C -1.356 173.585 174.900 0.068 0.000 1.214 68 G CA -0.342 44.847 45.100 0.148 0.000 0.839 68 G HN 0.737 nan 8.290 nan 0.000 0.559 69 I N 0.198 120.786 120.570 0.030 0.000 2.753 69 I HA 0.565 4.736 4.170 0.002 0.000 0.291 69 I C 0.125 176.244 176.117 0.005 0.000 1.425 69 I CA -0.890 60.404 61.300 -0.010 0.000 1.039 69 I CB 1.738 39.710 38.000 -0.047 0.000 1.349 69 I HN 0.792 nan 8.210 nan 0.000 0.430 70 A N 4.569 127.390 122.820 0.001 0.000 2.366 70 A HA 0.608 4.929 4.320 0.002 0.000 0.249 70 A C 1.243 178.842 177.584 0.026 0.000 1.084 70 A CA 0.468 52.506 52.037 0.001 0.000 0.794 70 A CB 0.741 19.742 19.000 0.001 0.000 1.034 70 A HN 1.145 nan 8.150 nan 0.000 0.491 71 A N 0.793 123.616 122.820 0.005 0.000 1.972 71 A HA 0.175 4.496 4.320 0.002 0.000 0.219 71 A C 2.097 179.722 177.584 0.069 0.000 1.169 71 A CA 2.175 54.219 52.037 0.012 0.000 0.635 71 A CB -0.732 18.253 19.000 -0.024 0.000 0.810 71 A HN 1.664 nan 8.150 nan 0.000 0.446 72 A N -1.024 121.827 122.820 0.052 0.000 2.178 72 A HA 0.086 4.407 4.320 0.002 0.000 0.211 72 A C 1.325 178.947 177.584 0.062 0.000 1.157 72 A CA 1.122 53.190 52.037 0.052 0.000 0.780 72 A CB -0.086 18.930 19.000 0.027 0.000 0.828 72 A HN 0.396 nan 8.150 nan 0.000 0.476 73 D N -1.596 118.848 120.400 0.074 0.000 2.366 73 D HA 0.047 4.688 4.640 0.002 0.000 0.205 73 D C 1.286 177.640 176.300 0.090 0.000 1.022 73 D CA 0.097 54.134 54.000 0.062 0.000 0.868 73 D CB -0.183 40.637 40.800 0.033 0.000 0.953 73 D HN 0.421 nan 8.370 nan 0.000 0.514 74 F N 2.614 122.567 119.950 0.005 0.000 2.126 74 F HA -0.207 4.322 4.527 0.002 0.000 0.299 74 F C 2.187 178.010 175.800 0.037 0.000 1.096 74 F CA 1.602 59.617 58.000 0.025 0.000 1.255 74 F CB -0.045 38.962 39.000 0.012 0.000 0.997 74 F HN -0.054 nan 8.300 nan 0.000 0.479 75 A N 0.802 123.641 122.820 0.033 0.000 1.933 75 A HA -0.196 4.125 4.320 0.002 0.000 0.218 75 A C 2.314 179.789 177.584 -0.182 0.000 1.175 75 A CA 1.746 53.746 52.037 -0.062 0.000 0.628 75 A CB -0.803 18.228 19.000 0.052 0.000 0.814 75 A HN 0.584 nan 8.150 nan 0.000 0.444 76 R N -2.113 118.315 120.500 -0.120 0.000 2.127 76 R HA 0.033 4.374 4.340 0.002 0.000 0.217 76 R C 1.899 178.075 176.300 -0.207 0.000 1.074 76 R CA 1.254 57.276 56.100 -0.130 0.000 0.991 76 R CB -0.544 29.719 30.300 -0.063 0.000 0.895 76 R HN 0.359 nan 8.270 nan 0.000 0.450 77 F N 1.702 121.439 119.950 -0.355 0.000 2.134 77 F HA 0.022 4.550 4.527 0.002 0.000 0.299 77 F C 2.220 177.613 175.800 -0.679 0.000 1.097 77 F CA 1.564 59.304 58.000 -0.433 0.000 1.264 77 F CB -0.290 38.484 39.000 -0.377 0.000 1.001 77 F HN 0.158 nan 8.300 nan 0.000 0.479 78 A N 0.434 122.754 122.820 -0.832 0.000 1.873 78 A HA -0.020 4.301 4.320 0.002 0.000 0.215 78 A C 2.417 179.478 177.584 -0.872 0.000 1.186 78 A CA 1.598 52.866 52.037 -1.282 0.000 0.616 78 A CB -1.580 16.769 19.000 -1.085 0.000 0.823 78 A HN 0.484 nan 8.150 nan 0.000 0.442 79 A N -0.603 121.914 122.820 -0.504 0.000 1.908 79 A HA -0.276 4.045 4.320 0.002 0.000 0.218 79 A C 2.231 179.634 177.584 -0.302 0.000 1.181 79 A CA 1.983 53.836 52.037 -0.306 0.000 0.627 79 A CB -0.640 18.239 19.000 -0.202 0.000 0.818 79 A HN 0.695 nan 8.150 nan 0.000 0.445 80 Q N -0.980 118.591 119.800 -0.382 0.000 2.050 80 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 80 Q C 1.877 177.701 176.000 -0.292 0.000 0.980 80 Q CA 1.562 57.183 55.803 -0.302 0.000 0.840 80 Q CB -0.193 28.337 28.738 -0.346 0.000 0.898 80 Q HN 0.476 nan 8.270 nan 0.000 0.424 81 L N 0.676 121.541 121.223 -0.597 0.000 2.093 81 L HA -0.121 4.220 4.340 0.002 0.000 0.208 81 L C 2.490 179.282 176.870 -0.130 0.000 1.085 81 L CA 1.593 56.155 54.840 -0.464 0.000 0.755 81 L CB -0.439 41.178 42.059 -0.736 0.000 0.904 81 L HN 0.138 nan 8.230 nan 0.000 0.435 82 R N -1.012 119.405 120.500 -0.139 0.000 2.073 82 R HA -0.111 4.230 4.340 0.002 0.000 0.234 82 R C 2.324 178.609 176.300 -0.025 0.000 1.134 82 R CA 1.303 57.402 56.100 -0.002 0.000 0.952 82 R CB -0.611 29.680 30.300 -0.015 0.000 0.850 82 R HN 0.367 nan 8.270 nan 0.000 0.433 83 A N 0.633 123.405 122.820 -0.081 0.000 1.948 83 A HA -0.194 4.127 4.320 0.002 0.000 0.220 83 A C 1.514 179.010 177.584 -0.146 0.000 1.177 83 A CA 1.422 53.392 52.037 -0.112 0.000 0.636 83 A CB -0.676 18.235 19.000 -0.148 0.000 0.815 83 A HN 0.398 nan 8.150 nan 0.000 0.449 84 H N -1.117 117.890 119.070 -0.106 0.000 2.547 84 H HA 0.185 4.742 4.556 0.002 0.000 0.266 84 H C 1.592 176.913 175.328 -0.012 0.000 0.988 84 H CA 0.487 56.495 56.048 -0.068 0.000 1.147 84 H CB -0.131 29.570 29.762 -0.101 0.000 1.365 84 H HN 0.657 nan 8.280 nan 0.000 0.589 85 G N 1.496 110.350 108.800 0.090 0.000 2.249 85 G HA2 -0.291 3.670 3.960 0.002 0.000 0.273 85 G HA3 -0.291 3.670 3.960 0.002 0.000 0.273 85 G C 0.333 175.312 174.900 0.133 0.000 1.036 85 G CA 0.387 45.540 45.100 0.089 0.000 0.824 85 G HN 0.229 nan 8.290 nan 0.000 0.504 86 V N 0.395 120.413 119.914 0.172 0.000 2.585 86 V HA 0.183 4.304 4.120 0.002 0.000 0.296 86 V C 1.415 177.651 176.094 0.237 0.000 1.035 86 V CA 0.162 62.609 62.300 0.245 0.000 1.084 86 V CB 0.997 32.992 31.823 0.285 0.000 0.953 86 V HN 0.579 nan 8.190 nan 0.000 0.483 87 R N 3.759 124.392 120.500 0.221 0.000 2.490 87 R HA 0.233 4.574 4.340 0.002 0.000 0.280 87 R C 0.014 176.436 176.300 0.204 0.000 1.077 87 R CA -0.234 55.972 56.100 0.178 0.000 1.065 87 R CB 0.566 30.953 30.300 0.145 0.000 1.003 87 R HN 0.758 nan 8.270 nan 0.000 0.470 88 E N 3.677 123.941 120.200 0.106 0.000 2.266 88 E HA 0.077 4.428 4.350 0.002 0.000 0.277 88 E C 0.001 176.647 176.600 0.076 0.000 1.018 88 E CA -0.340 56.056 56.400 -0.006 0.000 0.840 88 E CB 0.814 30.429 29.700 -0.141 0.000 1.082 88 E HN 0.725 nan 8.360 nan 0.000 0.395 89 W N 3.499 124.783 121.300 -0.026 0.000 2.998 89 W HA 0.318 4.978 4.660 0.001 0.000 0.336 89 W C -0.143 176.321 176.519 -0.092 0.000 1.112 89 W CA -0.368 56.948 57.345 -0.047 0.000 1.682 89 W CB 0.526 29.953 29.460 -0.055 0.000 1.065 89 W HN 0.324 nan 8.180 nan 0.000 0.570 90 K N 1.936 121.994 120.400 -0.570 0.000 2.598 90 K HA 0.126 4.447 4.320 0.002 0.000 0.271 90 K C -1.304 174.971 176.600 -0.541 0.000 0.947 90 K CA -0.455 55.449 56.287 -0.638 0.000 0.854 90 K CB 1.758 33.540 32.500 -1.198 0.000 1.401 90 K HN 0.029 nan 8.250 nan 0.000 0.415 91 Q N 2.861 122.462 119.800 -0.332 0.000 2.222 91 Q HA 0.235 4.576 4.340 0.002 0.000 0.252 91 Q C -0.937 174.974 176.000 -0.148 0.000 0.926 91 Q CA -0.665 55.045 55.803 -0.155 0.000 0.899 91 Q CB 1.313 30.014 28.738 -0.061 0.000 1.250 91 Q HN 0.578 nan 8.270 nan 0.000 0.441 92 N N 1.184 119.925 118.700 0.070 0.000 2.513 92 N HA 0.033 4.774 4.740 0.002 0.000 0.268 92 N C -0.174 175.384 175.510 0.081 0.000 1.180 92 N CA 0.010 53.169 53.050 0.182 0.000 0.948 92 N CB 0.531 39.189 38.487 0.285 0.000 1.083 92 N HN 0.778 nan 8.380 nan 0.000 0.455 93 R N 0.285 120.828 120.500 0.071 0.000 2.496 93 R HA 0.177 4.518 4.340 0.002 0.000 0.369 93 R C -0.883 175.459 176.300 0.070 0.000 0.896 93 R CA -0.446 55.681 56.100 0.043 0.000 1.147 93 R CB -0.629 29.662 30.300 -0.016 0.000 1.697 93 R HN 0.469 nan 8.270 nan 0.000 0.518 94 S N 0.003 115.778 115.700 0.125 0.000 2.726 94 S HA 0.290 4.761 4.470 0.002 0.000 0.308 94 S C -0.154 174.553 174.600 0.179 0.000 1.115 94 S CA -0.847 57.450 58.200 0.162 0.000 0.965 94 S CB 2.036 65.350 63.200 0.190 0.000 1.145 94 S HN 0.213 nan 8.310 nan 0.000 0.532 95 E N 0.712 121.029 120.200 0.194 0.000 2.652 95 E HA 0.306 4.657 4.350 0.002 0.000 0.255 95 E C 0.561 177.290 176.600 0.216 0.000 0.952 95 E CA 1.428 57.929 56.400 0.167 0.000 0.947 95 E CB -0.590 29.204 29.700 0.155 0.000 0.912 95 E HN 1.333 nan 8.360 nan 0.000 0.489 96 G N 4.519 113.383 108.800 0.106 0.000 2.692 96 G HA2 -0.187 3.774 3.960 0.002 0.000 0.686 96 G HA3 -0.187 3.774 3.960 0.002 0.000 0.686 96 G C -0.729 174.147 174.900 -0.040 0.000 1.243 96 G CA -0.302 44.794 45.100 -0.007 0.000 0.782 96 G HN 0.649 nan 8.290 nan 0.000 0.625 97 D N 0.148 120.368 120.400 -0.300 0.000 2.455 97 D HA 0.489 5.130 4.640 0.002 0.000 0.241 97 D C 0.340 176.460 176.300 -0.299 0.000 1.138 97 D CA 1.010 54.688 54.000 -0.537 0.000 0.877 97 D CB 1.220 41.184 40.800 -1.394 0.000 1.187 97 D HN 0.474 nan 8.370 nan 0.000 0.451 98 S N 1.416 117.102 115.700 -0.024 0.000 2.575 98 S HA 0.380 4.851 4.470 0.002 0.000 0.278 98 S C -1.177 173.601 174.600 0.298 0.000 1.139 98 S CA -0.688 57.578 58.200 0.111 0.000 0.954 98 S CB 0.918 64.092 63.200 -0.042 0.000 1.054 98 S HN 0.298 nan 8.310 nan 0.000 0.483 99 F N 4.187 124.285 119.950 0.247 0.000 2.402 99 F HA 0.581 5.109 4.527 0.002 0.000 0.355 99 F C -1.487 174.369 175.800 0.092 0.000 1.123 99 F CA -0.759 57.384 58.000 0.238 0.000 1.021 99 F CB 0.545 39.729 39.000 0.306 0.000 1.160 99 F HN 0.542 nan 8.300 nan 0.000 0.451 100 Y N 7.770 127.874 120.300 -0.327 0.000 2.385 100 Y HA 0.432 4.983 4.550 0.002 0.000 0.341 100 Y C -0.512 175.126 175.900 -0.438 0.000 0.965 100 Y CA -0.905 56.891 58.100 -0.506 0.000 1.180 100 Y CB 0.460 38.156 38.460 -1.273 0.000 1.139 100 Y HN 0.485 nan 8.280 nan 0.000 0.502 101 F N 0.600 120.594 119.950 0.073 0.000 2.620 101 F HA 0.875 5.403 4.527 0.002 0.000 0.320 101 F C -1.577 174.549 175.800 0.543 0.000 1.069 101 F CA -1.701 56.453 58.000 0.256 0.000 0.953 101 F CB 1.242 40.413 39.000 0.285 0.000 1.322 101 F HN 0.069 nan 8.300 nan 0.000 0.479 102 L N 1.898 123.419 121.223 0.497 0.000 2.334 102 L HA 0.382 4.723 4.340 0.002 0.000 0.275 102 L C -0.398 176.570 176.870 0.163 0.000 1.036 102 L CA -0.975 54.004 54.840 0.231 0.000 0.807 102 L CB 1.413 43.557 42.059 0.142 0.000 1.231 102 L HN 0.783 nan 8.230 nan 0.000 0.438 103 D N 1.849 122.218 120.400 -0.051 0.000 2.466 103 D HA 0.243 4.884 4.640 0.002 0.000 0.262 103 D C -2.154 173.877 176.300 -0.450 0.000 1.177 103 D CA -2.027 51.661 54.000 -0.521 0.000 1.035 103 D CB 0.515 41.093 40.800 -0.370 0.000 1.105 103 D HN 0.124 nan 8.370 nan 0.000 0.551 104 P HA -0.043 nan 4.420 nan 0.000 0.221 104 P C -0.255 176.926 177.300 -0.198 0.000 1.145 104 P CA 1.229 64.146 63.100 -0.304 0.000 0.795 104 P CB 0.072 31.616 31.700 -0.260 0.000 0.775 105 D N -2.008 118.258 120.400 -0.223 0.000 2.358 105 D HA 0.270 4.911 4.640 0.002 0.000 0.224 105 D C 1.309 177.399 176.300 -0.350 0.000 1.123 105 D CA 0.373 54.209 54.000 -0.274 0.000 0.833 105 D CB -0.537 40.117 40.800 -0.243 0.000 0.946 105 D HN 0.010 nan 8.370 nan 0.000 0.505 106 G N 1.243 109.895 108.800 -0.246 0.000 2.180 106 G HA2 -0.323 3.638 3.960 0.002 0.000 0.263 106 G HA3 -0.323 3.638 3.960 0.002 0.000 0.263 106 G C 0.136 174.937 174.900 -0.164 0.000 0.989 106 G CA -0.139 44.850 45.100 -0.186 0.000 0.692 106 G HN 0.431 nan 8.290 nan 0.000 0.526 107 H N 0.035 119.117 119.070 0.020 0.000 3.016 107 H HA 0.207 4.764 4.556 0.002 0.000 0.345 107 H C 1.133 176.430 175.328 -0.051 0.000 1.066 107 H CA 0.331 56.425 56.048 0.077 0.000 1.390 107 H CB 0.403 30.312 29.762 0.245 0.000 1.344 107 H HN 0.348 nan 8.280 nan 0.000 0.605 108 R N 2.612 123.062 120.500 -0.084 0.000 2.229 108 R HA 0.434 4.775 4.340 0.002 0.000 0.328 108 R C -0.210 176.050 176.300 -0.065 0.000 1.009 108 R CA -0.390 55.409 56.100 -0.502 0.000 0.864 108 R CB 0.756 30.247 30.300 -1.349 0.000 1.085 108 R HN 0.386 nan 8.270 nan 0.000 0.453 109 L N 1.251 122.530 121.223 0.093 0.000 2.283 109 L HA 0.613 4.954 4.340 0.002 0.000 0.259 109 L C -0.419 176.401 176.870 -0.083 0.000 1.027 109 L CA -0.880 53.947 54.840 -0.021 0.000 0.828 109 L CB 2.234 44.129 42.059 -0.272 0.000 1.380 109 L HN 0.564 nan 8.230 nan 0.000 0.425 110 E N 0.622 120.813 120.200 -0.015 0.000 2.343 110 E HA 0.562 4.913 4.350 0.002 0.000 0.286 110 E C -1.782 175.065 176.600 0.412 0.000 0.915 110 E CA -0.599 55.858 56.400 0.095 0.000 0.784 110 E CB 2.209 31.866 29.700 -0.072 0.000 1.251 110 E HN 0.695 nan 8.360 nan 0.000 0.407 111 A N 3.563 126.769 122.820 0.644 0.000 2.290 111 A HA 0.523 4.844 4.320 0.002 0.000 0.310 111 A C -1.127 176.714 177.584 0.429 0.000 1.202 111 A CA -0.324 52.033 52.037 0.534 0.000 0.837 111 A CB 0.584 19.830 19.000 0.410 0.000 1.139 111 A HN 0.641 nan 8.150 nan 0.000 0.509 112 H N 1.255 120.438 119.070 0.189 0.000 2.667 112 H HA 0.568 5.124 4.556 0.002 0.000 0.353 112 H C -1.328 174.027 175.328 0.045 0.000 1.072 112 H CA -0.511 55.583 56.048 0.078 0.000 1.214 112 H CB 1.620 31.411 29.762 0.048 0.000 1.600 112 H HN 0.386 nan 8.280 nan 0.000 0.527 113 V N 5.231 124.805 119.914 -0.567 0.000 2.407 113 V HA 0.738 4.859 4.120 0.002 0.000 0.278 113 V C 0.845 176.438 176.094 -0.835 0.000 1.037 113 V CA 0.511 62.502 62.300 -0.516 0.000 0.900 113 V CB 0.543 32.144 31.823 -0.370 0.000 0.983 113 V HN 1.161 nan 8.190 nan 0.000 0.459 114 G N 4.297 112.830 108.800 -0.444 0.000 2.371 114 G HA2 0.326 4.287 3.960 0.002 0.000 0.663 114 G HA3 0.326 4.287 3.960 0.002 0.000 0.663 114 G C -1.526 173.384 174.900 0.015 0.000 1.311 114 G CA -0.116 44.855 45.100 -0.215 0.000 0.985 114 G HN 1.032 nan 8.290 nan 0.000 0.566 115 D N -2.015 118.454 120.400 0.115 0.000 2.825 115 D HA 0.571 5.213 4.640 0.002 0.000 0.327 115 D C 1.148 177.527 176.300 0.132 0.000 1.277 115 D CA -0.162 53.921 54.000 0.138 0.000 0.950 115 D CB 0.433 41.280 40.800 0.078 0.000 1.438 115 D HN 1.145 nan 8.370 nan 0.000 0.526 116 L N 0.204 121.486 121.223 0.098 0.000 2.093 116 L HA 0.150 4.491 4.340 0.002 0.000 0.208 116 L C 2.390 179.300 176.870 0.067 0.000 1.085 116 L CA 1.720 56.609 54.840 0.083 0.000 0.755 116 L CB -0.605 41.493 42.059 0.065 0.000 0.904 116 L HN 0.576 nan 8.230 nan 0.000 0.435 117 R N -0.403 120.127 120.500 0.051 0.000 2.094 117 R HA -0.211 4.130 4.340 0.002 0.000 0.239 117 R C 2.521 178.838 176.300 0.029 0.000 1.137 117 R CA 2.149 58.268 56.100 0.031 0.000 0.943 117 R CB -0.459 29.854 30.300 0.021 0.000 0.850 117 R HN 0.699 nan 8.270 nan 0.000 0.433 118 S N -0.065 115.659 115.700 0.040 0.000 2.399 118 S HA -0.176 4.295 4.470 0.002 0.000 0.231 118 S C 1.992 176.625 174.600 0.056 0.000 1.022 118 S CA 1.193 59.415 58.200 0.038 0.000 0.983 118 S CB -0.271 62.949 63.200 0.034 0.000 0.803 118 S HN 0.277 nan 8.310 nan 0.000 0.480 119 R N 1.492 122.044 120.500 0.087 0.000 2.066 119 R HA 0.197 4.538 4.340 0.002 0.000 0.232 119 R C 2.226 178.559 176.300 0.054 0.000 1.131 119 R CA 1.557 57.715 56.100 0.095 0.000 0.955 119 R CB -1.170 29.204 30.300 0.123 0.000 0.851 119 R HN 0.536 nan 8.270 nan 0.000 0.432 120 L N -0.138 121.116 121.223 0.052 0.000 2.046 120 L HA -0.109 4.232 4.340 0.002 0.000 0.208 120 L C 2.494 179.338 176.870 -0.043 0.000 1.077 120 L CA 1.424 56.293 54.840 0.049 0.000 0.747 120 L CB -0.673 41.411 42.059 0.041 0.000 0.896 120 L HN 0.339 nan 8.230 nan 0.000 0.432 121 A N 0.098 122.890 122.820 -0.046 0.000 1.845 121 A HA -0.201 4.120 4.320 0.002 0.000 0.215 121 A C 2.547 180.095 177.584 -0.059 0.000 1.195 121 A CA 1.848 53.840 52.037 -0.076 0.000 0.616 121 A CB -0.923 18.051 19.000 -0.044 0.000 0.832 121 A HN 0.390 nan 8.150 nan 0.000 0.443 122 A N -1.160 121.650 122.820 -0.016 0.000 1.917 122 A HA -0.226 4.095 4.320 0.002 0.000 0.219 122 A C 2.308 179.889 177.584 -0.004 0.000 1.182 122 A CA 1.871 53.910 52.037 0.004 0.000 0.633 122 A CB -1.329 17.694 19.000 0.039 0.000 0.819 122 A HN 0.616 nan 8.150 nan 0.000 0.448 123 C N -1.474 117.815 119.300 -0.019 0.000 2.435 123 C HA -0.010 4.451 4.460 0.002 0.000 0.279 123 C C 2.821 177.887 174.990 0.125 0.000 1.321 123 C CA 0.852 59.850 59.018 -0.032 0.000 1.752 123 C CB -1.329 26.370 27.740 -0.069 0.000 1.959 123 C HN 0.621 nan 8.230 nan 0.000 0.500 124 R N 0.370 120.839 120.500 -0.051 0.000 2.091 124 R HA -0.166 4.175 4.340 0.002 0.000 0.238 124 R C 2.332 178.596 176.300 -0.060 0.000 1.136 124 R CA 1.427 57.389 56.100 -0.231 0.000 0.959 124 R CB -0.190 29.852 30.300 -0.430 0.000 0.856 124 R HN 0.562 nan 8.270 nan 0.000 0.437 125 Q N -0.917 118.861 119.800 -0.036 0.000 2.187 125 Q HA 0.067 4.408 4.340 0.002 0.000 0.199 125 Q C 0.233 176.247 176.000 0.024 0.000 0.957 125 Q CA 1.001 56.798 55.803 -0.009 0.000 0.857 125 Q CB 0.557 29.291 28.738 -0.007 0.000 0.929 125 Q HN 0.240 nan 8.270 nan 0.000 0.453 126 A N 2.086 124.930 122.820 0.040 0.000 3.127 126 A HA 0.449 4.770 4.320 0.002 0.000 0.319 126 A C -2.526 175.103 177.584 0.075 0.000 1.104 126 A CA -1.218 50.857 52.037 0.064 0.000 0.802 126 A CB 0.537 19.582 19.000 0.074 0.000 1.193 126 A HN -0.074 nan 8.150 nan 0.000 0.479 127 P HA 0.247 nan 4.420 nan 0.000 0.275 127 P C -0.455 176.915 177.300 0.117 0.000 1.228 127 P CA 0.139 63.266 63.100 0.045 0.000 0.786 127 P CB 0.390 32.149 31.700 0.098 0.000 0.927 128 Y N 0.075 120.380 120.300 0.010 0.000 2.330 128 Y HA 0.279 4.829 4.550 0.001 0.000 0.341 128 Y C 1.545 177.426 175.900 -0.031 0.000 1.278 128 Y CA -1.574 56.517 58.100 -0.015 0.000 1.453 128 Y CB 0.414 38.855 38.460 -0.031 0.000 1.342 128 Y HN 0.382 nan 8.280 nan 0.000 0.590 129 A N 1.178 124.081 122.820 0.139 0.000 2.561 129 A HA 0.287 4.608 4.320 0.002 0.000 0.251 129 A C 1.261 178.864 177.584 0.032 0.000 1.062 129 A CA 0.626 52.697 52.037 0.056 0.000 0.761 129 A CB -1.241 17.771 19.000 0.021 0.000 0.986 129 A HN 1.351 nan 8.150 nan 0.000 0.510 130 G N 1.635 110.440 108.800 0.009 0.000 2.203 130 G HA2 -0.286 3.675 3.960 0.002 0.000 0.263 130 G HA3 -0.286 3.675 3.960 0.002 0.000 0.263 130 G C 0.265 175.135 174.900 -0.050 0.000 1.012 130 G CA 0.681 45.772 45.100 -0.016 0.000 0.749 130 G HN 1.277 nan 8.290 nan 0.000 0.512 131 M N 0.539 120.094 119.600 -0.074 0.000 2.239 131 M HA 0.521 5.002 4.480 0.002 0.000 0.348 131 M C 0.368 176.488 176.300 -0.300 0.000 1.239 131 M CA 0.184 55.354 55.300 -0.216 0.000 1.114 131 M CB 0.336 32.750 32.600 -0.310 0.000 1.641 131 M HN 0.139 nan 8.290 nan 0.000 0.453 132 R N 4.596 124.866 120.500 -0.384 0.000 2.574 132 R HA 0.465 4.806 4.340 0.002 0.000 0.288 132 R C -1.670 174.364 176.300 -0.444 0.000 1.004 132 R CA -0.461 55.446 56.100 -0.322 0.000 0.895 132 R CB 1.337 31.561 30.300 -0.126 0.000 1.191 132 R HN 0.659 nan 8.270 nan 0.000 0.444 133 F N 0.460 120.397 119.950 -0.021 0.000 2.408 133 F HA 0.602 5.129 4.527 0.000 0.000 0.325 133 F C 1.384 177.175 175.800 -0.014 0.000 1.082 133 F CA -0.622 57.365 58.000 -0.022 0.000 1.032 133 F CB 0.778 39.761 39.000 -0.029 0.000 1.259 133 F HN 0.535 nan 8.300 nan 0.000 0.503 134 A N 0.000 122.930 122.820 0.183 0.000 2.254 134 A HA 0.000 4.321 4.320 0.002 0.000 0.244 134 A CA 0.000 52.094 52.037 0.095 0.000 0.836 134 A CB 0.000 19.044 19.000 0.074 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486