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 1vgx_1_B DATA FIRST_RESID 6 DATA SEQUENCE NVESFDLDHT KVKAPYVRLA GVKTTPKGDQ ISKYDLRFLQ PNQGAIDPAA DATA SEQUENCE IHTLEHLLAG YMRDHLEGVV DVSPMGXRTG MYMAVIGEPD EQGVMKAFEA DATA SEQUENCE ALKDTAGHDQ PIPGVSELEC GNYRDHDLAA ARQHARDVLD QGLKVQETIL DATA SEQUENCE L 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.628 175.510 0.196 0.000 1.280 6 N CA 0.000 53.115 53.050 0.108 0.000 0.885 6 N CB 0.000 38.529 38.487 0.070 0.000 1.341 7 V N 2.483 122.490 119.914 0.156 0.000 2.992 7 V HA 0.154 4.274 4.120 0.000 0.000 0.250 7 V C 1.661 177.787 176.094 0.052 0.000 1.090 7 V CA 1.223 63.664 62.300 0.235 0.000 1.101 7 V CB -0.131 31.786 31.823 0.157 0.000 0.743 7 V HN 0.347 nan 8.190 nan 0.000 0.468 8 E N 0.236 120.426 120.200 -0.017 0.000 2.285 8 E HA 0.019 4.369 4.350 0.000 0.000 0.194 8 E C 0.841 177.325 176.600 -0.195 0.000 0.997 8 E CA 0.752 57.091 56.400 -0.103 0.000 0.845 8 E CB 0.324 29.994 29.700 -0.049 0.000 0.782 8 E HN 0.397 nan 8.360 nan 0.000 0.491 9 S N 0.282 115.887 115.700 -0.158 0.000 2.387 9 S HA 0.223 4.693 4.470 0.000 0.000 0.211 9 S C -0.665 173.929 174.600 -0.010 0.000 1.055 9 S CA -0.687 57.415 58.200 -0.164 0.000 1.133 9 S CB -0.373 62.783 63.200 -0.073 0.000 1.235 9 S HN 0.111 nan 8.310 nan 0.000 0.425 10 F N 2.133 122.085 119.950 0.003 0.000 2.607 10 F HA 0.095 4.622 4.527 -0.000 0.000 0.374 10 F C 1.253 177.062 175.800 0.016 0.000 1.104 10 F CA -0.431 57.569 58.000 0.000 0.000 1.296 10 F CB 0.390 39.381 39.000 -0.015 0.000 1.085 10 F HN 0.464 nan 8.300 nan 0.000 0.584 11 D N 4.175 124.702 120.400 0.212 0.000 2.608 11 D HA 0.116 4.756 4.640 0.000 0.000 0.224 11 D C -0.563 175.811 176.300 0.124 0.000 1.123 11 D CA -0.383 53.699 54.000 0.136 0.000 1.030 11 D CB -0.164 40.692 40.800 0.093 0.000 1.093 11 D HN 0.260 nan 8.370 nan 0.000 0.497 12 L N 2.410 123.715 121.223 0.138 0.000 2.453 12 L HA 0.193 4.533 4.340 0.000 0.000 0.272 12 L C -0.009 176.937 176.870 0.127 0.000 1.182 12 L CA 0.103 54.985 54.840 0.070 0.000 0.858 12 L CB 0.928 42.945 42.059 -0.071 0.000 1.120 12 L HN 0.128 nan 8.230 nan 0.000 0.474 13 D N 2.731 123.174 120.400 0.073 0.000 2.393 13 D HA 0.081 4.721 4.640 0.000 0.000 0.232 13 D C 0.779 177.148 176.300 0.115 0.000 1.192 13 D CA 0.006 54.074 54.000 0.115 0.000 0.882 13 D CB 0.471 41.307 40.800 0.060 0.000 1.038 13 D HN 0.610 nan 8.370 nan 0.000 0.499 14 H N 1.094 120.197 119.070 0.055 0.000 2.518 14 H HA -0.079 4.477 4.556 0.000 0.000 0.289 14 H C 1.973 177.342 175.328 0.069 0.000 1.051 14 H CA 1.764 57.857 56.048 0.075 0.000 1.280 14 H CB 0.083 29.891 29.762 0.076 0.000 1.380 14 H HN 0.460 nan 8.280 nan 0.000 0.566 15 T N -2.127 112.522 114.554 0.157 0.000 3.118 15 T HA -0.006 4.344 4.350 0.000 0.000 0.260 15 T C 1.417 176.159 174.700 0.070 0.000 1.139 15 T CA 0.440 62.602 62.100 0.102 0.000 1.085 15 T CB 0.148 69.061 68.868 0.074 0.000 0.934 15 T HN 0.251 nan 8.240 nan 0.000 0.518 16 K N 1.434 121.864 120.400 0.050 0.000 2.358 16 K HA 0.268 4.588 4.320 0.000 0.000 0.197 16 K C 0.899 177.497 176.600 -0.003 0.000 1.025 16 K CA 0.049 56.347 56.287 0.018 0.000 1.104 16 K CB 0.781 33.281 32.500 -0.001 0.000 0.855 16 K HN 0.506 nan 8.250 nan 0.000 0.531 17 V N -0.406 119.514 119.914 0.010 0.000 3.170 17 V HA 0.373 4.493 4.120 0.000 0.000 0.309 17 V C -0.215 175.931 176.094 0.087 0.000 1.071 17 V CA -0.793 61.493 62.300 -0.023 0.000 1.063 17 V CB 1.033 32.842 31.823 -0.023 0.000 1.123 17 V HN -0.066 nan 8.190 nan 0.000 0.464 18 K N 2.065 122.537 120.400 0.121 0.000 2.626 18 K HA 0.649 4.969 4.320 0.000 0.000 0.223 18 K C -0.169 176.626 176.600 0.325 0.000 0.992 18 K CA -0.051 56.340 56.287 0.173 0.000 1.024 18 K CB 1.239 33.793 32.500 0.091 0.000 1.225 18 K HN 1.078 nan 8.250 nan 0.000 0.498 19 A N 4.135 127.140 122.820 0.308 0.000 2.406 19 A HA 0.469 4.789 4.320 0.000 0.000 0.243 19 A C -1.955 175.707 177.584 0.131 0.000 1.082 19 A CA -0.682 51.478 52.037 0.206 0.000 0.786 19 A CB -0.278 18.771 19.000 0.083 0.000 1.029 19 A HN 0.345 nan 8.150 nan 0.000 0.495 20 P HA 0.588 nan 4.420 nan 0.000 0.282 20 P C -1.423 175.941 177.300 0.107 0.000 1.259 20 P CA 0.104 63.208 63.100 0.006 0.000 0.826 20 P CB 0.963 32.639 31.700 -0.040 0.000 1.064 21 Y N -2.093 118.264 120.300 0.095 0.000 2.750 21 Y HA 0.646 5.196 4.550 -0.000 0.000 0.335 21 Y C -1.905 174.054 175.900 0.098 0.000 1.252 21 Y CA -1.482 56.670 58.100 0.087 0.000 1.064 21 Y CB 0.165 38.662 38.460 0.062 0.000 1.321 21 Y HN 0.095 nan 8.280 nan 0.000 0.451 22 V N 2.390 122.553 119.914 0.415 0.000 2.495 22 V HA 0.726 4.846 4.120 0.000 0.000 0.298 22 V C -0.679 175.621 176.094 0.343 0.000 1.031 22 V CA -0.750 61.718 62.300 0.282 0.000 0.871 22 V CB 1.669 33.572 31.823 0.133 0.000 0.988 22 V HN 0.816 nan 8.190 nan 0.000 0.432 23 R N 3.854 124.568 120.500 0.356 0.000 2.548 23 R HA 0.505 4.845 4.340 0.000 0.000 0.280 23 R C -1.672 174.781 176.300 0.254 0.000 1.061 23 R CA -0.872 55.380 56.100 0.253 0.000 0.915 23 R CB 1.735 32.135 30.300 0.165 0.000 1.210 23 R HN 0.624 nan 8.270 nan 0.000 0.442 24 L N 4.294 125.638 121.223 0.203 0.000 2.477 24 L HA 0.280 4.620 4.340 0.000 0.000 0.272 24 L C 0.434 177.323 176.870 0.032 0.000 1.157 24 L CA 0.887 55.717 54.840 -0.016 0.000 0.889 24 L CB 1.278 43.388 42.059 0.086 0.000 1.158 24 L HN 0.880 nan 8.230 nan 0.000 0.473 25 A N 3.726 126.412 122.820 -0.224 0.000 2.303 25 A HA 0.687 5.007 4.320 0.000 0.000 0.217 25 A C 0.764 177.829 177.584 -0.865 0.000 1.205 25 A CA 0.548 52.422 52.037 -0.272 0.000 0.875 25 A CB -0.361 18.595 19.000 -0.075 0.000 0.910 25 A HN 1.042 nan 8.150 nan 0.000 0.501 26 G N -1.945 106.210 108.800 -1.075 0.000 2.340 26 G HA2 0.453 4.414 3.960 0.000 0.000 0.300 26 G HA3 0.453 4.414 3.960 0.000 0.000 0.300 26 G C -1.772 172.801 174.900 -0.546 0.000 1.488 26 G CA -0.103 44.306 45.100 -1.152 0.000 0.878 26 G HN 0.632 nan 8.290 nan 0.000 0.618 27 V N 0.501 120.220 119.914 -0.325 0.000 2.686 27 V HA 0.723 4.843 4.120 0.000 0.000 0.306 27 V C -0.197 175.849 176.094 -0.080 0.000 1.065 27 V CA -0.891 61.319 62.300 -0.150 0.000 0.894 27 V CB 1.970 33.762 31.823 -0.053 0.000 1.004 27 V HN 0.944 nan 8.190 nan 0.000 0.424 28 K N 1.821 122.184 120.400 -0.061 0.000 2.345 28 K HA 0.679 4.999 4.320 0.000 0.000 0.255 28 K C -0.563 176.028 176.600 -0.015 0.000 0.934 28 K CA -0.285 55.984 56.287 -0.030 0.000 0.801 28 K CB 2.090 34.575 32.500 -0.025 0.000 1.137 28 K HN 0.783 nan 8.250 nan 0.000 0.424 29 T N 1.355 115.906 114.554 -0.005 0.000 2.928 29 T HA 0.311 4.661 4.350 0.000 0.000 0.284 29 T C -0.123 174.578 174.700 0.002 0.000 1.008 29 T CA -0.417 61.683 62.100 0.001 0.000 1.057 29 T CB 0.855 69.726 68.868 0.006 0.000 1.018 29 T HN 0.751 nan 8.240 nan 0.000 0.493 30 T N 2.455 117.011 114.554 0.004 0.000 2.902 30 T HA 0.465 4.815 4.350 0.000 0.000 0.280 30 T C -1.762 172.941 174.700 0.005 0.000 0.992 30 T CA -1.584 60.519 62.100 0.004 0.000 1.015 30 T CB 0.788 69.659 68.868 0.005 0.000 1.044 30 T HN 0.344 nan 8.240 nan 0.000 0.520 31 P HA -0.007 nan 4.420 nan 0.000 0.215 31 P C 1.183 178.486 177.300 0.005 0.000 1.153 31 P CA 1.219 64.322 63.100 0.005 0.000 0.853 31 P CB 0.061 31.763 31.700 0.004 0.000 0.788 32 K N -2.268 118.135 120.400 0.005 0.000 2.366 32 K HA 0.165 4.485 4.320 0.000 0.000 0.198 32 K C 1.193 177.797 176.600 0.007 0.000 1.044 32 K CA 0.926 57.217 56.287 0.006 0.000 0.973 32 K CB -0.179 32.325 32.500 0.006 0.000 0.767 32 K HN 0.205 nan 8.250 nan 0.000 0.475 33 G N 1.111 109.916 108.800 0.007 0.000 2.234 33 G HA2 -0.131 3.829 3.960 0.000 0.000 0.153 33 G HA3 -0.131 3.829 3.960 0.000 0.000 0.153 33 G C -0.659 174.247 174.900 0.010 0.000 1.013 33 G CA -0.595 44.510 45.100 0.009 0.000 0.712 33 G HN 0.122 nan 8.290 nan 0.000 0.491 34 D N 0.877 121.283 120.400 0.009 0.000 2.283 34 D HA 0.459 5.099 4.640 0.000 0.000 0.248 34 D C 0.499 176.805 176.300 0.010 0.000 1.072 34 D CA 0.254 54.261 54.000 0.011 0.000 0.929 34 D CB 0.958 41.765 40.800 0.011 0.000 1.182 34 D HN 0.381 nan 8.370 nan 0.000 0.433 35 Q N 0.763 120.570 119.800 0.012 0.000 2.256 35 Q HA 0.428 4.768 4.340 0.000 0.000 0.257 35 Q C -0.446 175.555 176.000 0.002 0.000 0.936 35 Q CA -0.738 55.069 55.803 0.006 0.000 0.903 35 Q CB 2.147 30.891 28.738 0.011 0.000 1.263 35 Q HN 0.278 nan 8.270 nan 0.000 0.440 36 I N 2.323 122.885 120.570 -0.013 0.000 2.347 36 I HA 0.193 4.364 4.170 0.000 0.000 0.283 36 I C -0.218 175.859 176.117 -0.067 0.000 1.058 36 I CA -0.141 61.146 61.300 -0.021 0.000 1.202 36 I CB 0.566 38.557 38.000 -0.014 0.000 1.386 36 I HN 0.476 nan 8.210 nan 0.000 0.475 37 S N 6.439 122.093 115.700 -0.077 0.000 2.499 37 S HA 0.325 4.795 4.470 0.000 0.000 0.275 37 S C 0.297 174.667 174.600 -0.383 0.000 1.257 37 S CA -0.482 57.576 58.200 -0.236 0.000 1.050 37 S CB 0.800 63.910 63.200 -0.151 0.000 0.937 37 S HN 0.385 nan 8.310 nan 0.000 0.490 38 K N 2.463 122.562 120.400 -0.501 0.000 2.159 38 K HA 0.462 4.782 4.320 0.000 0.000 0.266 38 K C -1.426 174.795 176.600 -0.632 0.000 0.975 38 K CA -0.427 55.610 56.287 -0.416 0.000 0.865 38 K CB 1.127 33.541 32.500 -0.143 0.000 1.087 38 K HN 0.502 nan 8.250 nan 0.000 0.446 39 Y N 0.435 120.613 120.300 -0.204 0.000 2.425 39 Y HA 0.131 4.682 4.550 0.000 0.000 0.344 39 Y C -0.336 175.519 175.900 -0.075 0.000 0.969 39 Y CA -1.162 56.867 58.100 -0.118 0.000 1.052 39 Y CB 1.674 40.045 38.460 -0.149 0.000 1.215 39 Y HN 0.538 nan 8.280 nan 0.000 0.451 40 D N 3.838 124.340 120.400 0.170 0.000 2.428 40 D HA 0.223 4.864 4.640 0.000 0.000 0.221 40 D C -1.050 175.294 176.300 0.074 0.000 1.123 40 D CA -0.127 53.971 54.000 0.163 0.000 0.869 40 D CB 0.353 41.299 40.800 0.242 0.000 1.032 40 D HN 0.527 nan 8.370 nan 0.000 0.506 41 L N 3.991 125.168 121.223 -0.077 0.000 2.358 41 L HA 0.348 4.688 4.340 0.000 0.000 0.274 41 L C 0.559 177.379 176.870 -0.084 0.000 1.136 41 L CA -0.759 53.893 54.840 -0.314 0.000 0.970 41 L CB 0.143 41.788 42.059 -0.690 0.000 1.314 41 L HN 0.070 nan 8.230 nan 0.000 0.427 42 R N 1.514 121.858 120.500 -0.262 0.000 2.216 42 R HA 0.274 4.614 4.340 0.000 0.000 0.332 42 R C 0.241 176.503 176.300 -0.062 0.000 1.056 42 R CA 0.147 56.068 56.100 -0.299 0.000 0.901 42 R CB 0.283 29.905 30.300 -1.130 0.000 1.039 42 R HN 0.341 nan 8.270 nan 0.000 0.456 43 F N 2.654 122.565 119.950 -0.065 0.000 2.147 43 F HA 0.136 4.663 4.527 -0.000 0.000 0.291 43 F C 0.578 176.381 175.800 0.004 0.000 1.093 43 F CA 0.279 58.290 58.000 0.019 0.000 1.263 43 F CB 0.228 39.254 39.000 0.043 0.000 1.036 43 F HN 0.189 nan 8.300 nan 0.000 0.481 44 L N 0.174 121.518 121.223 0.202 0.000 2.322 44 L HA 0.383 4.723 4.340 0.000 0.000 0.269 44 L C -0.366 176.560 176.870 0.093 0.000 1.012 44 L CA -1.296 53.625 54.840 0.134 0.000 0.815 44 L CB 1.151 43.282 42.059 0.120 0.000 1.295 44 L HN -0.097 nan 8.230 nan 0.000 0.438 45 Q N 2.477 122.337 119.800 0.100 0.000 2.311 45 Q HA 0.183 4.524 4.340 0.000 0.000 0.272 45 Q C -2.388 173.680 176.000 0.113 0.000 1.012 45 Q CA -1.080 54.791 55.803 0.113 0.000 0.891 45 Q CB 0.865 29.665 28.738 0.103 0.000 1.201 45 Q HN 0.144 nan 8.270 nan 0.000 0.391 46 P HA -0.088 nan 4.420 nan 0.000 0.262 46 P C -0.797 176.567 177.300 0.106 0.000 1.182 46 P CA 0.635 63.827 63.100 0.153 0.000 0.761 46 P CB 0.383 32.232 31.700 0.248 0.000 0.795 47 N N 1.478 120.222 118.700 0.074 0.000 2.782 47 N HA -0.176 4.564 4.740 0.000 0.000 0.251 47 N C -0.031 175.508 175.510 0.048 0.000 1.101 47 N CA 0.752 53.832 53.050 0.049 0.000 0.764 47 N CB -0.907 37.605 38.487 0.042 0.000 1.122 47 N HN 0.596 nan 8.380 nan 0.000 0.561 48 Q N -0.270 119.564 119.800 0.057 0.000 2.155 48 Q HA 0.449 4.789 4.340 0.000 0.000 0.220 48 Q C 1.135 177.166 176.000 0.052 0.000 0.819 48 Q CA 0.618 56.453 55.803 0.053 0.000 1.032 48 Q CB 1.307 30.082 28.738 0.062 0.000 1.151 48 Q HN 0.541 nan 8.270 nan 0.000 0.487 49 G N 0.074 108.903 108.800 0.048 0.000 2.359 49 G HA2 0.418 4.378 3.960 0.000 0.000 0.314 49 G HA3 0.418 4.378 3.960 0.000 0.000 0.314 49 G C -1.874 173.050 174.900 0.040 0.000 1.364 49 G CA -0.333 44.796 45.100 0.047 0.000 0.978 49 G HN 0.247 nan 8.290 nan 0.000 0.615 50 A N -0.580 122.259 122.820 0.032 0.000 2.572 50 A HA 0.820 5.140 4.320 0.000 0.000 0.295 50 A C -0.369 177.204 177.584 -0.019 0.000 1.072 50 A CA -0.667 51.369 52.037 -0.002 0.000 0.691 50 A CB 1.111 20.104 19.000 -0.012 0.000 1.291 50 A HN 1.243 nan 8.150 nan 0.000 0.404 51 I N 1.453 121.954 120.570 -0.114 0.000 2.588 51 I HA 0.073 4.243 4.170 0.000 0.000 0.283 51 I C 0.524 176.583 176.117 -0.098 0.000 1.119 51 I CA 0.008 61.182 61.300 -0.211 0.000 1.419 51 I CB 0.723 38.432 38.000 -0.484 0.000 1.394 51 I HN 0.824 nan 8.210 nan 0.000 0.562 52 D N 7.366 127.755 120.400 -0.018 0.000 2.449 52 D HA 0.007 4.648 4.640 0.000 0.000 0.236 52 D C -1.652 174.623 176.300 -0.042 0.000 1.149 52 D CA -0.830 53.164 54.000 -0.010 0.000 0.878 52 D CB 1.002 41.820 40.800 0.031 0.000 1.198 52 D HN 0.232 nan 8.370 nan 0.000 0.446 53 P HA -0.134 nan 4.420 nan 0.000 0.216 53 P C 0.704 177.977 177.300 -0.045 0.000 1.150 53 P CA 1.604 64.669 63.100 -0.059 0.000 0.837 53 P CB 0.030 31.691 31.700 -0.064 0.000 0.786 54 A N 0.093 122.892 122.820 -0.034 0.000 1.877 54 A HA -0.103 4.217 4.320 0.000 0.000 0.216 54 A C 2.336 179.906 177.584 -0.022 0.000 1.186 54 A CA 2.122 54.136 52.037 -0.039 0.000 0.620 54 A CB -1.612 17.372 19.000 -0.027 0.000 0.822 54 A HN 0.192 nan 8.150 nan 0.000 0.443 55 A N -0.589 122.233 122.820 0.002 0.000 1.930 55 A HA -0.044 4.276 4.320 0.000 0.000 0.217 55 A C 2.153 179.719 177.584 -0.029 0.000 1.175 55 A CA 1.458 53.508 52.037 0.023 0.000 0.627 55 A CB -0.494 18.557 19.000 0.085 0.000 0.815 55 A HN 0.561 nan 8.150 nan 0.000 0.443 56 I N -1.656 118.869 120.570 -0.075 0.000 2.500 56 I HA -0.191 3.979 4.170 0.000 0.000 0.252 56 I C 2.324 178.451 176.117 0.016 0.000 1.142 56 I CA 1.266 62.501 61.300 -0.107 0.000 1.451 56 I CB -0.231 37.675 38.000 -0.157 0.000 1.093 56 I HN 0.622 nan 8.210 nan 0.000 0.430 57 H N -0.263 118.744 119.070 -0.104 0.000 2.353 57 H HA -0.173 4.383 4.556 0.000 0.000 0.300 57 H C 2.009 177.340 175.328 0.006 0.000 1.090 57 H CA 1.804 57.789 56.048 -0.105 0.000 1.327 57 H CB 0.276 29.839 29.762 -0.331 0.000 1.383 57 H HN 0.245 nan 8.280 nan 0.000 0.508 58 T N 1.120 115.696 114.554 0.036 0.000 2.777 58 T HA -0.098 4.252 4.350 0.000 0.000 0.266 58 T C 2.230 176.987 174.700 0.095 0.000 1.040 58 T CA 0.982 63.139 62.100 0.095 0.000 1.141 58 T CB -0.187 68.744 68.868 0.105 0.000 0.868 58 T HN 0.238 nan 8.240 nan 0.000 0.444 59 L N 0.873 122.143 121.223 0.078 0.000 2.079 59 L HA -0.124 4.217 4.340 0.000 0.000 0.210 59 L C 2.814 179.765 176.870 0.134 0.000 1.081 59 L CA 1.454 56.350 54.840 0.093 0.000 0.752 59 L CB -0.503 41.551 42.059 -0.009 0.000 0.896 59 L HN 0.378 nan 8.230 nan 0.000 0.433 60 E N -0.301 119.991 120.200 0.155 0.000 2.038 60 E HA -0.264 4.086 4.350 0.000 0.000 0.195 60 E C 2.113 178.836 176.600 0.204 0.000 1.000 60 E CA 1.423 57.934 56.400 0.185 0.000 0.803 60 E CB -0.121 29.717 29.700 0.230 0.000 0.750 60 E HN 0.593 nan 8.360 nan 0.000 0.448 61 H N 0.098 119.214 119.070 0.077 0.000 2.352 61 H HA -0.112 4.444 4.556 0.000 0.000 0.299 61 H C 2.420 177.704 175.328 -0.074 0.000 1.097 61 H CA 1.401 57.452 56.048 0.005 0.000 1.311 61 H CB 0.112 29.856 29.762 -0.031 0.000 1.377 61 H HN 0.241 nan 8.280 nan 0.000 0.504 62 L N 0.279 121.535 121.223 0.054 0.000 2.072 62 L HA -0.146 4.194 4.340 0.000 0.000 0.205 62 L C 2.486 179.352 176.870 -0.007 0.000 1.079 62 L CA 0.641 55.430 54.840 -0.084 0.000 0.752 62 L CB -0.247 41.799 42.059 -0.022 0.000 0.906 62 L HN 0.183 nan 8.230 nan 0.000 0.436 63 L N -0.441 120.863 121.223 0.135 0.000 2.217 63 L HA -0.107 4.233 4.340 0.000 0.000 0.211 63 L C 2.842 179.780 176.870 0.112 0.000 1.107 63 L CA 0.644 55.605 54.840 0.202 0.000 0.783 63 L CB -0.672 41.542 42.059 0.257 0.000 0.919 63 L HN 0.220 nan 8.230 nan 0.000 0.442 64 A N 0.542 123.389 122.820 0.044 0.000 1.892 64 A HA -0.187 4.133 4.320 0.000 0.000 0.218 64 A C 2.370 179.941 177.584 -0.022 0.000 1.188 64 A CA 2.123 54.162 52.037 0.004 0.000 0.631 64 A CB -1.128 17.850 19.000 -0.036 0.000 0.822 64 A HN 0.440 nan 8.150 nan 0.000 0.447 65 G N -2.475 106.267 108.800 -0.097 0.000 2.411 65 G HA2 -0.032 3.928 3.960 0.000 0.000 0.213 65 G HA3 -0.032 3.928 3.960 0.000 0.000 0.213 65 G C 1.503 176.378 174.900 -0.041 0.000 1.166 65 G CA 0.757 45.777 45.100 -0.132 0.000 0.802 65 G HN 0.602 nan 8.290 nan 0.000 0.533 66 Y N 0.009 120.347 120.300 0.063 0.000 2.293 66 Y HA -0.073 4.477 4.550 0.001 0.000 0.291 66 Y C 3.066 179.055 175.900 0.149 0.000 1.137 66 Y CA 0.355 58.518 58.100 0.105 0.000 1.202 66 Y CB 0.002 38.552 38.460 0.150 0.000 0.990 66 Y HN 0.054 nan 8.280 nan 0.000 0.537 67 M N -0.011 119.754 119.600 0.276 0.000 2.117 67 M HA -0.189 4.291 4.480 0.000 0.000 0.262 67 M C 1.992 178.373 176.300 0.134 0.000 1.065 67 M CA 1.629 57.056 55.300 0.213 0.000 1.114 67 M CB -0.991 31.697 32.600 0.147 0.000 1.361 67 M HN 0.213 nan 8.290 nan 0.000 0.408 68 R N 0.039 120.586 120.500 0.078 0.000 2.152 68 R HA -0.143 4.198 4.340 0.000 0.000 0.232 68 R C 1.504 177.802 176.300 -0.005 0.000 1.117 68 R CA 1.009 57.126 56.100 0.029 0.000 0.981 68 R CB -0.250 30.054 30.300 0.006 0.000 0.870 68 R HN 0.359 nan 8.270 nan 0.000 0.451 69 D N -0.809 119.568 120.400 -0.038 0.000 2.269 69 D HA -0.090 4.550 4.640 0.000 0.000 0.208 69 D C 1.180 177.266 176.300 -0.355 0.000 0.963 69 D CA 1.160 55.036 54.000 -0.206 0.000 0.864 69 D CB 0.136 40.753 40.800 -0.306 0.000 0.936 69 D HN 0.374 nan 8.370 nan 0.000 0.505 70 H N -1.407 117.701 119.070 0.064 0.000 2.893 70 H HA 0.294 4.851 4.556 0.001 0.000 0.270 70 H C -0.160 175.182 175.328 0.023 0.000 1.095 70 H CA -0.210 55.862 56.048 0.039 0.000 1.186 70 H CB 1.570 31.356 29.762 0.041 0.000 1.562 70 H HN 0.022 nan 8.280 nan 0.000 0.536 71 L N 1.377 122.661 121.223 0.102 0.000 2.493 71 L HA 0.320 4.660 4.340 0.000 0.000 0.265 71 L C -0.655 176.233 176.870 0.030 0.000 0.954 71 L CA -0.516 54.357 54.840 0.055 0.000 0.844 71 L CB 2.502 44.584 42.059 0.038 0.000 1.302 71 L HN -0.095 nan 8.230 nan 0.000 0.405 72 E N 2.556 122.769 120.200 0.022 0.000 2.318 72 E HA 0.574 4.924 4.350 0.000 0.000 0.265 72 E C 0.469 177.079 176.600 0.017 0.000 1.069 72 E CA 0.076 56.486 56.400 0.017 0.000 0.893 72 E CB 1.027 30.736 29.700 0.016 0.000 1.076 72 E HN 0.981 nan 8.360 nan 0.000 0.414 73 G N 0.714 109.523 108.800 0.015 0.000 2.147 73 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 73 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 73 G C 0.148 175.058 174.900 0.016 0.000 1.005 73 G CA 0.054 45.164 45.100 0.017 0.000 0.713 73 G HN 0.334 nan 8.290 nan 0.000 0.515 74 V N 0.635 120.556 119.914 0.012 0.000 2.521 74 V HA 0.194 4.314 4.120 0.000 0.000 0.286 74 V C 1.868 177.964 176.094 0.003 0.000 1.034 74 V CA 0.366 62.670 62.300 0.006 0.000 1.045 74 V CB 1.376 33.203 31.823 0.007 0.000 0.974 74 V HN 0.173 nan 8.190 nan 0.000 0.480 75 V N 3.389 123.302 119.914 -0.001 0.000 2.300 75 V HA 0.095 4.216 4.120 0.000 0.000 0.241 75 V C 0.563 176.660 176.094 0.006 0.000 1.034 75 V CA 1.408 63.710 62.300 0.004 0.000 1.021 75 V CB -0.157 31.670 31.823 0.007 0.000 0.662 75 V HN 0.978 nan 8.190 nan 0.000 0.458 76 D N -2.361 118.037 120.400 -0.003 0.000 2.694 76 D HA 0.367 5.007 4.640 0.000 0.000 0.260 76 D C -1.648 174.650 176.300 -0.004 0.000 1.250 76 D CA -0.197 53.809 54.000 0.010 0.000 0.763 76 D CB 2.901 43.723 40.800 0.036 0.000 1.311 76 D HN -0.084 nan 8.370 nan 0.000 0.420 77 V N 1.301 121.228 119.914 0.023 0.000 2.378 77 V HA 0.611 4.732 4.120 0.000 0.000 0.288 77 V C -0.155 175.988 176.094 0.082 0.000 1.016 77 V CA -0.352 61.968 62.300 0.033 0.000 0.840 77 V CB 1.507 33.361 31.823 0.052 0.000 0.994 77 V HN 0.464 nan 8.190 nan 0.000 0.431 78 S N 5.856 121.634 115.700 0.129 0.000 2.599 78 S HA 0.708 5.178 4.470 0.000 0.000 0.294 78 S C -2.863 171.805 174.600 0.114 0.000 1.094 78 S CA -1.291 56.989 58.200 0.134 0.000 0.931 78 S CB 2.515 65.821 63.200 0.177 0.000 1.093 78 S HN 0.554 nan 8.310 nan 0.000 0.488 79 P HA 0.245 nan 4.420 nan 0.000 0.275 79 P C -0.763 176.548 177.300 0.018 0.000 1.227 79 P CA -0.217 62.892 63.100 0.015 0.000 0.781 79 P CB 0.250 31.939 31.700 -0.020 0.000 0.906 80 M N 1.547 121.155 119.600 0.013 0.000 2.241 80 M HA 0.291 4.772 4.480 0.000 0.000 0.335 80 M C 1.480 177.764 176.300 -0.027 0.000 1.122 80 M CA 0.081 55.383 55.300 0.005 0.000 1.164 80 M CB 0.321 32.938 32.600 0.030 0.000 1.459 80 M HN 0.405 nan 8.290 nan 0.000 0.461 84 T N -2.984 111.549 114.554 -0.036 0.000 3.069 84 T HA 0.394 4.744 4.350 0.000 0.000 0.252 84 T C 0.801 175.508 174.700 0.012 0.000 1.053 84 T CA 0.446 62.542 62.100 -0.007 0.000 0.964 84 T CB 1.258 70.154 68.868 0.047 0.000 1.005 84 T HN 0.287 nan 8.240 nan 0.000 0.532 85 G N 0.856 109.642 108.800 -0.023 0.000 2.489 85 G HA2 0.536 4.497 3.960 0.000 0.000 0.305 85 G HA3 0.536 4.497 3.960 0.000 0.000 0.305 85 G C -1.809 173.096 174.900 0.008 0.000 1.311 85 G CA -1.023 44.112 45.100 0.059 0.000 0.813 85 G HN 0.143 nan 8.290 nan 0.000 0.480 86 M N 0.080 119.741 119.600 0.101 0.000 2.598 86 M HA 0.479 4.959 4.480 0.000 0.000 0.317 86 M C -1.300 175.070 176.300 0.116 0.000 1.179 86 M CA -0.948 54.406 55.300 0.089 0.000 0.936 86 M CB 1.779 34.449 32.600 0.116 0.000 1.713 86 M HN 0.647 nan 8.290 nan 0.000 0.460 87 Y N 2.425 122.729 120.300 0.007 0.000 2.360 87 Y HA 0.751 5.301 4.550 0.000 0.000 0.337 87 Y C -1.230 174.682 175.900 0.020 0.000 1.039 87 Y CA -0.908 57.198 58.100 0.010 0.000 1.109 87 Y CB 1.585 40.047 38.460 0.004 0.000 1.201 87 Y HN 0.772 nan 8.280 nan 0.000 0.458 88 M N 5.869 125.073 119.600 -0.660 0.000 2.324 88 M HA 0.787 5.267 4.480 0.000 0.000 0.288 88 M C -1.921 174.023 176.300 -0.594 0.000 1.097 88 M CA -0.656 54.348 55.300 -0.493 0.000 0.928 88 M CB 1.730 34.221 32.600 -0.181 0.000 1.648 88 M HN 0.859 nan 8.290 nan 0.000 0.460 89 A N 4.109 126.659 122.820 -0.449 0.000 2.317 89 A HA 0.833 5.153 4.320 0.000 0.000 0.327 89 A C -1.338 176.213 177.584 -0.054 0.000 1.178 89 A CA -0.577 51.319 52.037 -0.235 0.000 0.817 89 A CB 1.292 20.217 19.000 -0.126 0.000 1.189 89 A HN 0.650 nan 8.150 nan 0.000 0.489 90 V N 3.091 123.019 119.914 0.024 0.000 2.709 90 V HA 0.337 4.457 4.120 0.000 0.000 0.308 90 V C -0.391 175.735 176.094 0.053 0.000 1.062 90 V CA -0.333 62.007 62.300 0.066 0.000 0.901 90 V CB 1.904 33.823 31.823 0.161 0.000 1.003 90 V HN 0.788 nan 8.190 nan 0.000 0.425 91 I N 4.133 124.725 120.570 0.037 0.000 2.379 91 I HA 0.662 4.832 4.170 0.000 0.000 0.290 91 I C 0.845 176.987 176.117 0.042 0.000 1.063 91 I CA 0.758 62.076 61.300 0.030 0.000 1.351 91 I CB 0.662 38.675 38.000 0.021 0.000 1.410 91 I HN 0.895 nan 8.210 nan 0.000 0.505 92 G N 4.947 113.775 108.800 0.045 0.000 2.350 92 G HA2 0.093 4.053 3.960 0.000 0.000 0.305 92 G HA3 0.093 4.053 3.960 0.000 0.000 0.305 92 G C -1.104 173.832 174.900 0.060 0.000 1.479 92 G CA -1.010 44.122 45.100 0.052 0.000 0.949 92 G HN 0.692 nan 8.290 nan 0.000 0.651 93 E N 0.181 120.415 120.200 0.056 0.000 2.408 93 E HA 0.441 4.791 4.350 0.000 0.000 0.259 93 E C -2.243 174.413 176.600 0.094 0.000 1.110 93 E CA -1.262 55.173 56.400 0.058 0.000 0.929 93 E CB 0.426 30.155 29.700 0.048 0.000 0.971 93 E HN 0.165 nan 8.360 nan 0.000 0.438 94 P HA 0.002 nan 4.420 nan 0.000 0.262 94 P C -0.926 176.475 177.300 0.168 0.000 1.182 94 P CA 0.615 63.802 63.100 0.145 0.000 0.761 94 P CB 0.327 32.084 31.700 0.096 0.000 0.795 95 D N 2.198 122.748 120.400 0.250 0.000 2.823 95 D HA 0.044 4.684 4.640 0.000 0.000 0.255 95 D C 0.605 176.975 176.300 0.118 0.000 1.257 95 D CA -0.196 53.888 54.000 0.139 0.000 0.803 95 D CB 0.111 40.959 40.800 0.080 0.000 1.384 95 D HN 0.167 nan 8.370 nan 0.000 0.541 96 E N 0.299 120.601 120.200 0.170 0.000 2.118 96 E HA -0.260 4.091 4.350 0.000 0.000 0.195 96 E C 1.349 177.974 176.600 0.041 0.000 0.992 96 E CA 1.005 57.489 56.400 0.141 0.000 0.804 96 E CB 0.328 30.129 29.700 0.169 0.000 0.741 96 E HN 0.323 nan 8.360 nan 0.000 0.458 97 Q N 0.451 120.275 119.800 0.040 0.000 2.050 97 Q HA -0.104 4.237 4.340 0.000 0.000 0.202 97 Q C 2.103 178.102 176.000 -0.002 0.000 0.980 97 Q CA 1.984 57.800 55.803 0.021 0.000 0.840 97 Q CB -0.603 28.148 28.738 0.021 0.000 0.898 97 Q HN 0.261 nan 8.270 nan 0.000 0.424 98 G N -0.640 108.154 108.800 -0.009 0.000 2.408 98 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 98 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 98 G C 1.401 176.265 174.900 -0.060 0.000 1.150 98 G CA 0.890 45.977 45.100 -0.022 0.000 0.776 98 G HN 0.302 nan 8.290 nan 0.000 0.542 99 V N 0.805 120.638 119.914 -0.136 0.000 2.453 99 V HA -0.124 3.996 4.120 0.000 0.000 0.247 99 V C 2.638 178.674 176.094 -0.098 0.000 1.048 99 V CA 1.922 64.073 62.300 -0.247 0.000 1.049 99 V CB -0.234 31.178 31.823 -0.685 0.000 0.672 99 V HN 0.481 nan 8.190 nan 0.000 0.457 100 M N -0.605 118.974 119.600 -0.035 0.000 2.117 100 M HA -0.172 4.309 4.480 0.000 0.000 0.262 100 M C 2.316 178.642 176.300 0.043 0.000 1.065 100 M CA 1.784 57.119 55.300 0.059 0.000 1.114 100 M CB -0.176 32.458 32.600 0.057 0.000 1.361 100 M HN 0.115 nan 8.290 nan 0.000 0.408 101 K N 0.495 120.894 120.400 -0.003 0.000 2.057 101 K HA -0.054 4.266 4.320 0.000 0.000 0.206 101 K C 2.044 178.609 176.600 -0.058 0.000 1.050 101 K CA 1.564 57.830 56.287 -0.035 0.000 0.935 101 K CB -0.792 31.690 32.500 -0.030 0.000 0.715 101 K HN 0.476 nan 8.250 nan 0.000 0.439 102 A N 1.105 123.914 122.820 -0.018 0.000 1.877 102 A HA -0.181 4.139 4.320 0.000 0.000 0.216 102 A C 2.095 179.699 177.584 0.034 0.000 1.186 102 A CA 1.329 53.370 52.037 0.007 0.000 0.620 102 A CB -0.742 18.294 19.000 0.061 0.000 0.822 102 A HN 0.278 nan 8.150 nan 0.000 0.443 103 F N 0.978 120.868 119.950 -0.100 0.000 2.134 103 F HA -0.153 4.375 4.527 0.001 0.000 0.299 103 F C 2.153 177.879 175.800 -0.123 0.000 1.097 103 F CA 1.911 59.858 58.000 -0.088 0.000 1.264 103 F CB -0.609 38.333 39.000 -0.098 0.000 1.001 103 F HN 0.499 nan 8.300 nan 0.000 0.479 104 E N 0.018 120.098 120.200 -0.200 0.000 2.058 104 E HA -0.224 4.126 4.350 0.000 0.000 0.194 104 E C 2.275 178.688 176.600 -0.311 0.000 0.997 104 E CA 1.260 57.470 56.400 -0.317 0.000 0.801 104 E CB -0.361 29.221 29.700 -0.197 0.000 0.746 104 E HN 0.414 nan 8.360 nan 0.000 0.450 105 A N 1.024 123.642 122.820 -0.336 0.000 1.933 105 A HA -0.062 4.258 4.320 0.000 0.000 0.218 105 A C 2.369 179.698 177.584 -0.425 0.000 1.175 105 A CA 1.728 53.461 52.037 -0.507 0.000 0.628 105 A CB -0.691 17.695 19.000 -1.024 0.000 0.814 105 A HN 0.424 nan 8.150 nan 0.000 0.444 106 A N -0.510 122.168 122.820 -0.237 0.000 1.969 106 A HA 0.068 4.388 4.320 0.000 0.000 0.218 106 A C 2.097 179.628 177.584 -0.088 0.000 1.169 106 A CA 1.247 53.294 52.037 0.017 0.000 0.635 106 A CB -0.473 18.684 19.000 0.262 0.000 0.810 106 A HN 0.465 nan 8.150 nan 0.000 0.445 107 L N -0.921 120.173 121.223 -0.215 0.000 2.156 107 L HA -0.143 4.197 4.340 0.000 0.000 0.208 107 L C 2.448 179.209 176.870 -0.183 0.000 1.095 107 L CA 1.316 56.014 54.840 -0.237 0.000 0.770 107 L CB -0.300 41.468 42.059 -0.486 0.000 0.914 107 L HN 0.349 nan 8.230 nan 0.000 0.439 108 K N -0.275 119.998 120.400 -0.212 0.000 2.097 108 K HA -0.133 4.187 4.320 0.000 0.000 0.205 108 K C 1.633 178.127 176.600 -0.176 0.000 1.050 108 K CA 1.171 57.356 56.287 -0.169 0.000 0.938 108 K CB -0.084 32.316 32.500 -0.166 0.000 0.718 108 K HN 0.225 nan 8.250 nan 0.000 0.442 109 D N 0.369 120.600 120.400 -0.281 0.000 2.097 109 D HA -0.116 4.524 4.640 0.000 0.000 0.195 109 D C 1.897 177.979 176.300 -0.365 0.000 0.989 109 D CA 1.380 55.074 54.000 -0.509 0.000 0.827 109 D CB -0.408 39.667 40.800 -1.207 0.000 0.966 109 D HN 0.105 nan 8.370 nan 0.000 0.456 110 T N 0.982 115.421 114.554 -0.192 0.000 2.684 110 T HA -0.144 4.206 4.350 0.000 0.000 0.267 110 T C 2.030 176.796 174.700 0.110 0.000 1.036 110 T CA 1.690 63.855 62.100 0.109 0.000 1.148 110 T CB -0.363 68.602 68.868 0.162 0.000 0.863 110 T HN 0.203 nan 8.240 nan 0.000 0.436 111 A N 1.114 123.954 122.820 0.032 0.000 1.978 111 A HA 0.099 4.419 4.320 0.000 0.000 0.220 111 A C 2.334 179.944 177.584 0.043 0.000 1.170 111 A CA 1.688 53.746 52.037 0.035 0.000 0.636 111 A CB -0.960 18.032 19.000 -0.013 0.000 0.810 111 A HN 0.531 nan 8.150 nan 0.000 0.448 112 G N -2.167 106.647 108.800 0.024 0.000 3.233 112 G HA2 0.223 4.183 3.960 0.000 0.000 0.227 112 G HA3 0.223 4.183 3.960 0.000 0.000 0.227 112 G C 0.200 175.141 174.900 0.068 0.000 1.175 112 G CA 0.046 45.159 45.100 0.021 0.000 0.781 112 G HN 0.668 nan 8.290 nan 0.000 0.542 113 H N 1.411 120.512 119.070 0.052 0.000 3.067 113 H HA 0.250 4.806 4.556 -0.000 0.000 0.265 113 H C 0.143 175.516 175.328 0.075 0.000 1.234 113 H CA -0.385 55.729 56.048 0.111 0.000 1.452 113 H CB 0.590 30.481 29.762 0.215 0.000 1.527 113 H HN 0.211 nan 8.280 nan 0.000 0.486 114 D N 3.701 124.017 120.400 -0.141 0.000 2.755 114 D HA 0.066 4.706 4.640 0.000 0.000 0.257 114 D C -0.254 175.961 176.300 -0.142 0.000 1.291 114 D CA -0.362 53.592 54.000 -0.076 0.000 0.836 114 D CB 0.344 41.125 40.800 -0.032 0.000 1.059 114 D HN 0.529 nan 8.370 nan 0.000 0.486 115 Q N 0.225 119.832 119.800 -0.322 0.000 2.445 115 Q HA 0.492 4.832 4.340 0.000 0.000 0.281 115 Q C -2.620 173.377 176.000 -0.006 0.000 1.101 115 Q CA -2.148 53.520 55.803 -0.224 0.000 0.833 115 Q CB 1.700 30.241 28.738 -0.329 0.000 1.416 115 Q HN -0.021 nan 8.270 nan 0.000 0.451 116 P HA -0.033 nan 4.420 nan 0.000 0.266 116 P C -0.727 176.700 177.300 0.211 0.000 1.193 116 P CA 0.421 63.575 63.100 0.091 0.000 0.770 116 P CB 0.344 32.068 31.700 0.040 0.000 0.836 117 I N 4.772 125.386 120.570 0.072 0.000 2.618 117 I HA 0.075 4.245 4.170 0.000 0.000 0.284 117 I C -1.605 174.491 176.117 -0.034 0.000 1.146 117 I CA -1.683 59.590 61.300 -0.045 0.000 1.425 117 I CB 0.085 37.926 38.000 -0.265 0.000 1.383 117 I HN 0.233 nan 8.210 nan 0.000 0.562 118 P HA 0.087 nan 4.420 nan 0.000 0.271 118 P C 0.560 177.908 177.300 0.079 0.000 1.216 118 P CA 0.144 63.254 63.100 0.015 0.000 0.776 118 P CB 0.852 32.537 31.700 -0.025 0.000 0.881 119 G N 1.394 110.223 108.800 0.049 0.000 2.176 119 G HA2 -0.181 3.779 3.960 0.000 0.000 0.252 119 G HA3 -0.181 3.779 3.960 0.000 0.000 0.252 119 G C -0.155 174.836 174.900 0.152 0.000 1.024 119 G CA -0.174 44.974 45.100 0.081 0.000 0.755 119 G HN 0.511 nan 8.290 nan 0.000 0.507 120 V N 1.665 121.592 119.914 0.022 0.000 2.288 120 V HA 0.737 4.857 4.120 0.000 0.000 0.266 120 V C 0.487 176.584 176.094 0.005 0.000 1.048 120 V CA 0.364 62.642 62.300 -0.035 0.000 0.842 120 V CB 0.668 32.310 31.823 -0.303 0.000 1.064 120 V HN 1.311 nan 8.190 nan 0.000 0.472 121 S N 1.932 117.635 115.700 0.006 0.000 2.636 121 S HA 0.345 4.815 4.470 0.000 0.000 0.266 121 S C 0.462 174.877 174.600 -0.309 0.000 1.147 121 S CA -0.408 57.652 58.200 -0.233 0.000 0.815 121 S CB 1.730 64.830 63.200 -0.166 0.000 1.119 121 S HN 0.501 nan 8.310 nan 0.000 0.470 122 E N -0.129 119.706 120.200 -0.608 0.000 2.204 122 E HA -0.001 4.349 4.350 0.000 0.000 0.194 122 E C 1.361 177.907 176.600 -0.090 0.000 0.989 122 E CA 0.909 57.120 56.400 -0.315 0.000 0.824 122 E CB -0.263 29.244 29.700 -0.321 0.000 0.756 122 E HN 0.644 nan 8.360 nan 0.000 0.477 123 L N 0.163 121.326 121.223 -0.099 0.000 2.131 123 L HA -0.079 4.262 4.340 0.000 0.000 0.206 123 L C 1.787 178.656 176.870 -0.002 0.000 1.087 123 L CA 1.105 55.922 54.840 -0.039 0.000 0.767 123 L CB -0.020 42.011 42.059 -0.047 0.000 0.917 123 L HN 0.084 nan 8.230 nan 0.000 0.441 124 E N -1.983 118.224 120.200 0.012 0.000 2.489 124 E HA 0.058 4.408 4.350 0.000 0.000 0.204 124 E C -0.057 176.609 176.600 0.110 0.000 1.006 124 E CA -0.204 56.221 56.400 0.043 0.000 0.936 124 E CB 0.897 30.617 29.700 0.034 0.000 1.002 124 E HN 0.292 nan 8.360 nan 0.000 0.488 125 C N -1.121 118.281 119.300 0.170 0.000 2.783 125 C HA 0.604 5.064 4.460 0.000 0.000 0.312 125 C C 1.591 176.740 174.990 0.266 0.000 1.182 125 C CA -0.482 58.715 59.018 0.298 0.000 1.432 125 C CB 1.026 29.049 27.740 0.472 0.000 1.933 125 C HN 0.422 nan 8.230 nan 0.000 0.473 126 G N 2.498 111.440 108.800 0.236 0.000 2.744 126 G HA2 0.081 4.041 3.960 0.000 0.000 0.211 126 G HA3 0.081 4.041 3.960 0.000 0.000 0.211 126 G C 0.411 175.407 174.900 0.161 0.000 1.143 126 G CA 0.553 45.748 45.100 0.158 0.000 0.788 126 G HN 0.797 nan 8.290 nan 0.000 0.534 127 N N -0.900 117.945 118.700 0.242 0.000 2.732 127 N HA 0.056 4.796 4.740 0.000 0.000 0.230 127 N C 0.564 176.224 175.510 0.249 0.000 1.487 127 N CA -0.841 52.305 53.050 0.161 0.000 0.765 127 N CB -0.154 38.339 38.487 0.011 0.000 1.384 127 N HN 0.229 nan 8.380 nan 0.000 0.530 128 Y N 0.580 120.997 120.300 0.195 0.000 2.403 128 Y HA 0.113 4.663 4.550 0.000 0.000 0.291 128 Y C 1.375 177.397 175.900 0.202 0.000 1.143 128 Y CA 1.089 59.319 58.100 0.216 0.000 1.257 128 Y CB 0.041 38.579 38.460 0.130 0.000 0.984 128 Y HN 0.112 nan 8.280 nan 0.000 0.550 129 R N 0.092 120.257 120.500 -0.559 0.000 2.236 129 R HA -0.033 4.307 4.340 0.000 0.000 0.208 129 R C 0.035 176.256 176.300 -0.133 0.000 1.036 129 R CA 0.901 56.757 56.100 -0.407 0.000 1.001 129 R CB -0.150 29.872 30.300 -0.463 0.000 0.896 129 R HN 0.251 nan 8.270 nan 0.000 0.464 130 D N 1.105 121.448 120.400 -0.094 0.000 2.631 130 D HA 0.066 4.706 4.640 0.000 0.000 0.227 130 D C -0.797 175.360 176.300 -0.238 0.000 1.146 130 D CA 0.130 54.074 54.000 -0.093 0.000 1.009 130 D CB -0.119 40.648 40.800 -0.055 0.000 1.057 130 D HN 0.113 nan 8.370 nan 0.000 0.509 131 H N 0.703 119.729 119.070 -0.072 0.000 2.928 131 H HA 0.382 4.938 4.556 -0.000 0.000 0.371 131 H C -1.174 174.112 175.328 -0.070 0.000 1.186 131 H CA -0.746 55.219 56.048 -0.138 0.000 1.134 131 H CB 2.204 31.822 29.762 -0.240 0.000 1.824 131 H HN 0.173 nan 8.280 nan 0.000 0.554 132 D N 2.562 123.012 120.400 0.084 0.000 2.319 132 D HA 0.017 4.657 4.640 0.000 0.000 0.237 132 D C 0.348 176.689 176.300 0.069 0.000 1.353 132 D CA -0.453 53.584 54.000 0.062 0.000 0.992 132 D CB 1.142 41.972 40.800 0.049 0.000 1.368 132 D HN 0.284 nan 8.370 nan 0.000 0.564 133 L N 4.153 125.413 121.223 0.061 0.000 2.056 133 L HA 0.114 4.454 4.340 0.000 0.000 0.207 133 L C 2.094 179.011 176.870 0.080 0.000 1.078 133 L CA 2.468 57.350 54.840 0.071 0.000 0.749 133 L CB -0.483 41.622 42.059 0.076 0.000 0.901 133 L HN 0.413 nan 8.230 nan 0.000 0.433 134 A N -0.274 122.583 122.820 0.063 0.000 1.883 134 A HA -0.146 4.174 4.320 0.000 0.000 0.217 134 A C 2.454 180.069 177.584 0.052 0.000 1.186 134 A CA 2.039 54.107 52.037 0.051 0.000 0.624 134 A CB -1.245 17.775 19.000 0.033 0.000 0.822 134 A HN 0.593 nan 8.150 nan 0.000 0.444 135 A N -0.297 122.559 122.820 0.061 0.000 1.898 135 A HA 0.207 4.527 4.320 0.000 0.000 0.216 135 A C 2.521 180.204 177.584 0.164 0.000 1.181 135 A CA 2.007 54.090 52.037 0.076 0.000 0.620 135 A CB -1.053 18.008 19.000 0.101 0.000 0.819 135 A HN 1.070 nan 8.150 nan 0.000 0.442 136 A N 0.118 123.037 122.820 0.165 0.000 1.883 136 A HA -0.218 4.102 4.320 0.000 0.000 0.217 136 A C 2.240 179.940 177.584 0.193 0.000 1.186 136 A CA 1.733 53.883 52.037 0.189 0.000 0.624 136 A CB -0.538 18.537 19.000 0.125 0.000 0.822 136 A HN 0.562 nan 8.150 nan 0.000 0.444 137 R N -1.297 119.284 120.500 0.136 0.000 2.091 137 R HA -0.191 4.149 4.340 0.000 0.000 0.238 137 R C 2.490 178.843 176.300 0.088 0.000 1.136 137 R CA 1.684 57.853 56.100 0.115 0.000 0.959 137 R CB -0.303 30.052 30.300 0.092 0.000 0.856 137 R HN 0.601 nan 8.270 nan 0.000 0.437 138 Q N -0.090 119.739 119.800 0.049 0.000 2.167 138 Q HA -0.147 4.194 4.340 0.000 0.000 0.202 138 Q C 1.784 177.775 176.000 -0.016 0.000 0.970 138 Q CA 1.573 57.367 55.803 -0.016 0.000 0.855 138 Q CB -0.134 28.555 28.738 -0.082 0.000 0.911 138 Q HN 0.454 nan 8.270 nan 0.000 0.438 139 H N -0.838 118.298 119.070 0.110 0.000 2.353 139 H HA -0.026 4.530 4.556 0.001 0.000 0.300 139 H C 1.700 177.166 175.328 0.230 0.000 1.090 139 H CA 1.489 57.650 56.048 0.189 0.000 1.327 139 H CB -0.193 29.692 29.762 0.206 0.000 1.383 139 H HN 0.424 nan 8.280 nan 0.000 0.508 140 A N 1.099 124.109 122.820 0.317 0.000 1.902 140 A HA -0.194 4.126 4.320 0.000 0.000 0.217 140 A C 2.457 180.046 177.584 0.008 0.000 1.181 140 A CA 1.810 53.936 52.037 0.148 0.000 0.623 140 A CB -0.329 18.738 19.000 0.113 0.000 0.818 140 A HN 0.223 nan 8.150 nan 0.000 0.443 141 R N 0.440 120.954 120.500 0.023 0.000 2.115 141 R HA -0.090 4.250 4.340 0.000 0.000 0.230 141 R C 1.215 177.501 176.300 -0.023 0.000 1.111 141 R CA 1.836 57.925 56.100 -0.019 0.000 0.976 141 R CB -0.706 29.587 30.300 -0.012 0.000 0.870 141 R HN 0.471 nan 8.270 nan 0.000 0.445 142 D N -0.544 119.860 120.400 0.006 0.000 2.117 142 D HA -0.112 4.528 4.640 0.000 0.000 0.197 142 D C 1.841 178.136 176.300 -0.008 0.000 0.987 142 D CA 1.391 55.397 54.000 0.010 0.000 0.829 142 D CB -0.109 40.716 40.800 0.041 0.000 0.961 142 D HN 0.086 nan 8.370 nan 0.000 0.460 143 V N 1.022 120.913 119.914 -0.038 0.000 2.295 143 V HA -0.206 3.914 4.120 0.000 0.000 0.246 143 V C 2.612 178.617 176.094 -0.148 0.000 1.049 143 V CA 1.141 63.359 62.300 -0.137 0.000 1.024 143 V CB -0.431 31.175 31.823 -0.362 0.000 0.648 143 V HN 0.198 nan 8.190 nan 0.000 0.447 144 L N -0.363 120.766 121.223 -0.157 0.000 2.093 144 L HA -0.158 4.182 4.340 0.000 0.000 0.208 144 L C 2.327 179.147 176.870 -0.084 0.000 1.085 144 L CA 1.353 56.109 54.840 -0.139 0.000 0.755 144 L CB -0.720 41.256 42.059 -0.137 0.000 0.904 144 L HN 0.330 nan 8.230 nan 0.000 0.435 145 D N -0.107 120.256 120.400 -0.060 0.000 2.117 145 D HA -0.177 4.463 4.640 0.000 0.000 0.198 145 D C 2.320 178.602 176.300 -0.029 0.000 0.982 145 D CA 1.160 55.137 54.000 -0.038 0.000 0.828 145 D CB -0.075 40.709 40.800 -0.026 0.000 0.967 145 D HN 0.405 nan 8.370 nan 0.000 0.464 146 Q N -0.244 119.540 119.800 -0.026 0.000 2.123 146 Q HA 0.183 4.523 4.340 0.000 0.000 0.199 146 Q C 0.705 176.697 176.000 -0.014 0.000 0.966 146 Q CA 0.863 56.660 55.803 -0.010 0.000 0.845 146 Q CB 0.270 29.011 28.738 0.004 0.000 0.907 146 Q HN 0.248 nan 8.270 nan 0.000 0.439 147 G N 0.463 109.242 108.800 -0.035 0.000 3.209 147 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 147 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 147 G C -0.948 173.943 174.900 -0.015 0.000 1.065 147 G CA -0.857 44.224 45.100 -0.032 0.000 0.812 147 G HN 0.088 nan 8.290 nan 0.000 0.573 148 L N 2.537 123.745 121.223 -0.024 0.000 2.439 148 L HA 0.859 5.199 4.340 0.000 0.000 0.259 148 L C 0.706 177.608 176.870 0.053 0.000 1.129 148 L CA -0.680 54.174 54.840 0.024 0.000 0.803 148 L CB 1.365 43.430 42.059 0.011 0.000 1.161 148 L HN 0.910 nan 8.230 nan 0.000 0.462 149 K N 0.338 120.800 120.400 0.102 0.000 2.578 149 K HA 0.380 4.700 4.320 0.000 0.000 0.287 149 K C -1.625 175.045 176.600 0.116 0.000 1.010 149 K CA -0.673 55.665 56.287 0.086 0.000 0.889 149 K CB 1.320 33.858 32.500 0.064 0.000 1.514 149 K HN 0.218 nan 8.250 nan 0.000 0.424 150 V N 2.393 122.352 119.914 0.074 0.000 2.389 150 V HA 0.136 4.256 4.120 0.000 0.000 0.264 150 V C 0.054 176.155 176.094 0.011 0.000 1.049 150 V CA -0.218 62.123 62.300 0.069 0.000 0.932 150 V CB 0.586 32.442 31.823 0.055 0.000 1.011 150 V HN 0.752 nan 8.190 nan 0.000 0.475 151 Q N 4.631 124.401 119.800 -0.050 0.000 2.267 151 Q HA 0.263 4.604 4.340 0.000 0.000 0.255 151 Q C 0.150 176.038 176.000 -0.186 0.000 0.923 151 Q CA -0.178 55.480 55.803 -0.241 0.000 0.925 151 Q CB 0.992 29.233 28.738 -0.829 0.000 1.195 151 Q HN 0.860 nan 8.270 nan 0.000 0.417 152 E N 2.135 122.246 120.200 -0.148 0.000 2.343 152 E HA 0.223 4.573 4.350 0.000 0.000 0.269 152 E C -0.879 175.641 176.600 -0.133 0.000 1.047 152 E CA -0.535 55.800 56.400 -0.108 0.000 0.874 152 E CB 0.769 30.420 29.700 -0.083 0.000 1.033 152 E HN 0.517 nan 8.360 nan 0.000 0.409 153 T N 4.345 118.836 114.554 -0.106 0.000 2.737 153 T HA 0.225 4.576 4.350 0.000 0.000 0.296 153 T C -0.012 174.626 174.700 -0.103 0.000 0.922 153 T CA -0.409 61.635 62.100 -0.094 0.000 1.079 153 T CB 0.072 68.898 68.868 -0.070 0.000 0.892 153 T HN 0.334 nan 8.240 nan 0.000 0.514 154 I N 5.205 125.727 120.570 -0.081 0.000 2.312 154 I HA 0.302 4.472 4.170 0.000 0.000 0.290 154 I C 0.369 176.465 176.117 -0.035 0.000 1.008 154 I CA -0.617 60.648 61.300 -0.059 0.000 1.226 154 I CB 0.797 38.769 38.000 -0.046 0.000 1.371 154 I HN 0.471 nan 8.210 nan 0.000 0.468 155 L N 6.079 127.281 121.223 -0.036 0.000 2.418 155 L HA 0.383 4.724 4.340 0.000 0.000 0.265 155 L C 0.623 177.498 176.870 0.009 0.000 1.143 155 L CA -0.557 54.278 54.840 -0.009 0.000 0.809 155 L CB 0.759 42.803 42.059 -0.024 0.000 1.124 155 L HN 0.358 nan 8.230 nan 0.000 0.456 156 L N 0.000 121.241 121.223 0.030 0.000 2.949 156 L HA 0.000 4.340 4.340 0.000 0.000 0.249 156 L CA 0.000 54.859 54.840 0.032 0.000 0.813 156 L CB 0.000 42.087 42.059 0.046 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502