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 2hfo_1_J DATA FIRST_RESID 4 DATA SEQUENCE MSLYRLIYSS QGIPNLQPQD LKDILESSQR NNPANGITGL LCYSKPAFLQ DATA SEQUENCE VLEGECEQVN ETYHRIVQDE RHHSPQIIEC MPIRRRNFEV XXMQAITVND DATA SEQUENCE LSTEQVKTLV LKYSGFTTLR PSAMDPEQCL NFLLDIAKIY E 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.335 176.300 0.059 0.000 1.140 4 M CA 0.000 55.316 55.300 0.026 0.000 0.988 4 M CB 0.000 32.615 32.600 0.025 0.000 1.302 5 S N 2.197 117.956 115.700 0.099 0.000 2.562 5 S HA 0.618 5.088 4.470 0.000 0.000 0.275 5 S C -0.407 174.340 174.600 0.244 0.000 1.281 5 S CA -0.566 57.739 58.200 0.174 0.000 1.045 5 S CB 0.859 64.216 63.200 0.260 0.000 0.962 5 S HN 0.343 nan 8.310 nan 0.000 0.503 6 L N 5.641 126.967 121.223 0.172 0.000 2.534 6 L HA 0.336 4.676 4.340 0.000 0.000 0.271 6 L C -1.214 175.777 176.870 0.202 0.000 1.178 6 L CA 0.782 55.715 54.840 0.156 0.000 0.907 6 L CB -0.468 41.638 42.059 0.079 0.000 1.164 6 L HN 0.696 nan 8.230 nan 0.000 0.482 7 Y N 4.517 124.831 120.300 0.024 0.000 2.570 7 Y HA 0.662 5.212 4.550 0.000 0.000 0.345 7 Y C -0.123 175.792 175.900 0.026 0.000 1.014 7 Y CA -0.838 57.275 58.100 0.021 0.000 1.063 7 Y CB 1.566 40.036 38.460 0.017 0.000 1.272 7 Y HN 0.544 nan 8.280 nan 0.000 0.477 8 R N 2.811 123.363 120.500 0.087 0.000 2.575 8 R HA 0.697 5.037 4.340 0.000 0.000 0.293 8 R C -2.342 174.007 176.300 0.080 0.000 0.983 8 R CA -0.742 55.406 56.100 0.078 0.000 0.887 8 R CB 1.445 31.767 30.300 0.038 0.000 1.184 8 R HN 0.795 nan 8.270 nan 0.000 0.445 9 L N 6.009 127.274 121.223 0.070 0.000 2.381 9 L HA 0.600 4.941 4.340 0.000 0.000 0.274 9 L C -1.376 175.512 176.870 0.031 0.000 0.988 9 L CA -0.653 54.204 54.840 0.028 0.000 0.824 9 L CB 1.677 43.723 42.059 -0.021 0.000 1.263 9 L HN 0.644 nan 8.230 nan 0.000 0.410 10 I N 5.152 125.731 120.570 0.015 0.000 2.433 10 I HA 0.435 4.605 4.170 0.000 0.000 0.292 10 I C -1.170 174.976 176.117 0.049 0.000 1.001 10 I CA -0.732 60.567 61.300 -0.001 0.000 1.119 10 I CB 1.630 39.622 38.000 -0.012 0.000 1.289 10 I HN 0.563 nan 8.210 nan 0.000 0.438 11 Y N 3.782 124.071 120.300 -0.018 0.000 2.588 11 Y HA 0.801 5.351 4.550 0.000 0.000 0.343 11 Y C -0.696 175.249 175.900 0.075 0.000 1.065 11 Y CA -0.989 57.121 58.100 0.017 0.000 1.038 11 Y CB 1.427 39.917 38.460 0.050 0.000 1.297 11 Y HN 0.556 nan 8.280 nan 0.000 0.467 12 S N 1.152 116.950 115.700 0.164 0.000 2.677 12 S HA 0.958 5.428 4.470 0.000 0.000 0.304 12 S C -0.719 174.073 174.600 0.321 0.000 1.108 12 S CA -0.107 58.174 58.200 0.135 0.000 0.944 12 S CB 1.585 64.824 63.200 0.065 0.000 1.127 12 S HN 1.567 nan 8.310 nan 0.000 0.511 13 S N -0.049 115.826 115.700 0.292 0.000 2.643 13 S HA 0.527 4.997 4.470 0.000 0.000 0.270 13 S C -2.010 172.690 174.600 0.166 0.000 1.166 13 S CA -0.989 57.346 58.200 0.225 0.000 0.815 13 S CB 1.233 64.610 63.200 0.295 0.000 1.139 13 S HN 0.662 nan 8.310 nan 0.000 0.472 14 Q N 1.066 120.842 119.800 -0.041 0.000 2.372 14 Q HA 0.439 4.780 4.340 0.000 0.000 0.259 14 Q C 0.401 176.392 176.000 -0.016 0.000 0.993 14 Q CA -0.247 55.455 55.803 -0.168 0.000 0.854 14 Q CB 1.311 29.688 28.738 -0.601 0.000 1.231 14 Q HN 0.970 nan 8.270 nan 0.000 0.462 15 G N 2.618 111.517 108.800 0.164 0.000 2.491 15 G HA2 0.247 4.208 3.960 0.000 0.000 0.238 15 G HA3 0.247 4.208 3.960 0.000 0.000 0.238 15 G C 0.543 175.560 174.900 0.194 0.000 1.277 15 G CA -0.498 44.761 45.100 0.264 0.000 0.851 15 G HN 0.699 nan 8.290 nan 0.000 0.573 16 I N 0.507 121.217 120.570 0.234 0.000 2.813 16 I HA 0.184 4.354 4.170 0.000 0.000 0.287 16 I C -1.679 174.524 176.117 0.142 0.000 1.196 16 I CA -1.619 59.806 61.300 0.209 0.000 1.421 16 I CB 0.784 38.887 38.000 0.172 0.000 1.365 16 I HN 0.202 nan 8.210 nan 0.000 0.591 17 P HA -0.137 nan 4.420 nan 0.000 0.219 17 P C 0.417 177.757 177.300 0.068 0.000 1.146 17 P CA 1.254 64.405 63.100 0.086 0.000 0.808 17 P CB -0.159 31.582 31.700 0.070 0.000 0.779 18 N N -1.085 117.654 118.700 0.064 0.000 2.279 18 N HA 0.015 4.756 4.740 0.000 0.000 0.226 18 N C 0.120 175.654 175.510 0.040 0.000 1.126 18 N CA -0.128 52.950 53.050 0.046 0.000 0.846 18 N CB -0.522 37.987 38.487 0.038 0.000 1.050 18 N HN 0.140 nan 8.380 nan 0.000 0.502 19 L N 1.215 122.466 121.223 0.046 0.000 2.540 19 L HA 0.100 4.440 4.340 0.000 0.000 0.276 19 L C 0.715 177.583 176.870 -0.002 0.000 1.212 19 L CA 0.646 55.492 54.840 0.010 0.000 0.893 19 L CB 0.467 42.507 42.059 -0.032 0.000 1.138 19 L HN 0.481 nan 8.230 nan 0.000 0.491 20 Q N 5.362 125.151 119.800 -0.018 0.000 2.445 20 Q HA 0.407 4.747 4.340 0.000 0.000 0.281 20 Q C -2.258 173.726 176.000 -0.026 0.000 1.101 20 Q CA -1.362 54.437 55.803 -0.007 0.000 0.833 20 Q CB 0.395 29.134 28.738 0.002 0.000 1.416 20 Q HN 0.511 nan 8.270 nan 0.000 0.451 21 P HA -0.181 nan 4.420 nan 0.000 0.218 21 P C 1.189 178.480 177.300 -0.015 0.000 1.148 21 P CA 1.360 64.456 63.100 -0.007 0.000 0.822 21 P CB 0.467 32.177 31.700 0.015 0.000 0.784 22 Q N 0.291 120.085 119.800 -0.011 0.000 2.135 22 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 22 Q C 1.662 177.648 176.000 -0.024 0.000 0.981 22 Q CA 1.755 57.550 55.803 -0.013 0.000 0.856 22 Q CB -1.068 27.666 28.738 -0.008 0.000 0.902 22 Q HN 0.249 nan 8.270 nan 0.000 0.425 23 D N -0.452 119.929 120.400 -0.031 0.000 2.117 23 D HA -0.140 4.500 4.640 0.000 0.000 0.197 23 D C 1.905 178.173 176.300 -0.053 0.000 0.987 23 D CA 1.063 55.039 54.000 -0.041 0.000 0.829 23 D CB -0.071 40.706 40.800 -0.037 0.000 0.961 23 D HN 0.320 nan 8.370 nan 0.000 0.460 24 L N 1.011 122.197 121.223 -0.062 0.000 2.042 24 L HA -0.232 4.108 4.340 0.000 0.000 0.210 24 L C 2.975 179.824 176.870 -0.036 0.000 1.076 24 L CA 1.984 56.793 54.840 -0.053 0.000 0.749 24 L CB -0.623 41.398 42.059 -0.064 0.000 0.893 24 L HN 0.063 nan 8.230 nan 0.000 0.432 25 K N -0.389 119.995 120.400 -0.028 0.000 2.097 25 K HA -0.197 4.123 4.320 0.000 0.000 0.205 25 K C 1.694 178.276 176.600 -0.029 0.000 1.050 25 K CA 1.897 58.171 56.287 -0.021 0.000 0.938 25 K CB -0.937 31.556 32.500 -0.013 0.000 0.718 25 K HN 0.323 nan 8.250 nan 0.000 0.442 26 D N 0.502 120.881 120.400 -0.035 0.000 2.117 26 D HA -0.078 4.563 4.640 0.000 0.000 0.197 26 D C 1.873 178.138 176.300 -0.058 0.000 0.987 26 D CA 1.301 55.276 54.000 -0.042 0.000 0.829 26 D CB -0.203 40.572 40.800 -0.041 0.000 0.961 26 D HN 0.515 nan 8.370 nan 0.000 0.460 27 I N 0.737 121.260 120.570 -0.078 0.000 2.286 27 I HA -0.208 3.962 4.170 0.000 0.000 0.248 27 I C 2.447 178.513 176.117 -0.085 0.000 1.115 27 I CA 0.523 61.757 61.300 -0.111 0.000 1.392 27 I CB -0.071 37.826 38.000 -0.171 0.000 1.065 27 I HN 0.075 nan 8.210 nan 0.000 0.418 28 L N 1.153 122.340 121.223 -0.060 0.000 2.027 28 L HA -0.215 4.125 4.340 0.000 0.000 0.206 28 L C 2.933 179.782 176.870 -0.036 0.000 1.074 28 L CA 2.585 57.399 54.840 -0.043 0.000 0.745 28 L CB -1.188 40.854 42.059 -0.028 0.000 0.898 28 L HN 0.348 nan 8.230 nan 0.000 0.433 29 E N -0.177 120.004 120.200 -0.032 0.000 2.070 29 E HA -0.252 4.098 4.350 0.000 0.000 0.197 29 E C 2.110 178.693 176.600 -0.030 0.000 1.004 29 E CA 2.031 58.415 56.400 -0.026 0.000 0.805 29 E CB -1.104 28.582 29.700 -0.023 0.000 0.744 29 E HN 0.660 nan 8.360 nan 0.000 0.451 30 S N 0.695 116.372 115.700 -0.040 0.000 2.356 30 S HA -0.143 4.327 4.470 0.000 0.000 0.223 30 S C 2.537 177.113 174.600 -0.040 0.000 1.032 30 S CA 1.307 59.482 58.200 -0.042 0.000 1.005 30 S CB -0.200 62.968 63.200 -0.055 0.000 0.867 30 S HN 0.615 nan 8.310 nan 0.000 0.449 31 S N 2.009 117.680 115.700 -0.047 0.000 2.359 31 S HA -0.169 4.301 4.470 0.000 0.000 0.224 31 S C 1.916 176.500 174.600 -0.027 0.000 1.035 31 S CA 1.102 59.278 58.200 -0.041 0.000 1.018 31 S CB -0.431 62.739 63.200 -0.050 0.000 0.876 31 S HN 0.539 nan 8.310 nan 0.000 0.448 32 Q N 0.191 119.976 119.800 -0.024 0.000 2.369 32 Q HA 0.019 4.359 4.340 0.000 0.000 0.206 32 Q C 2.281 178.274 176.000 -0.011 0.000 0.963 32 Q CA 0.634 56.428 55.803 -0.015 0.000 0.894 32 Q CB -0.089 28.642 28.738 -0.012 0.000 0.965 32 Q HN 0.474 nan 8.270 nan 0.000 0.475 33 R N 0.338 120.830 120.500 -0.014 0.000 2.127 33 R HA -0.008 4.333 4.340 0.000 0.000 0.217 33 R C 1.455 177.748 176.300 -0.010 0.000 1.074 33 R CA 0.940 57.033 56.100 -0.012 0.000 0.991 33 R CB 0.318 30.610 30.300 -0.014 0.000 0.895 33 R HN 0.140 nan 8.270 nan 0.000 0.450 34 N N 0.248 118.940 118.700 -0.013 0.000 2.436 34 N HA -0.025 4.715 4.740 0.000 0.000 0.178 34 N C 0.994 176.501 175.510 -0.005 0.000 1.026 34 N CA 0.652 53.696 53.050 -0.011 0.000 0.880 34 N CB -0.223 38.254 38.487 -0.017 0.000 1.061 34 N HN 0.165 nan 8.380 nan 0.000 0.434 35 N N 1.762 120.459 118.700 -0.006 0.000 2.069 35 N HA -0.076 4.664 4.740 0.000 0.000 0.191 35 N C -1.048 174.466 175.510 0.007 0.000 1.031 35 N CA 1.226 54.276 53.050 0.001 0.000 0.852 35 N CB -1.559 36.927 38.487 -0.002 0.000 1.018 35 N HN 0.236 nan 8.380 nan 0.000 0.423 36 P HA -0.100 nan 4.420 nan 0.000 0.215 36 P C 0.971 178.277 177.300 0.010 0.000 1.157 36 P CA 1.812 64.918 63.100 0.010 0.000 0.874 36 P CB -0.119 31.586 31.700 0.008 0.000 0.790 37 A N -0.929 121.895 122.820 0.007 0.000 2.121 37 A HA -0.134 4.186 4.320 0.000 0.000 0.218 37 A C 1.781 179.370 177.584 0.008 0.000 1.154 37 A CA 1.446 53.487 52.037 0.006 0.000 0.679 37 A CB -0.974 18.028 19.000 0.003 0.000 0.795 37 A HN 0.152 nan 8.150 nan 0.000 0.458 38 N N -0.829 117.877 118.700 0.010 0.000 2.236 38 N HA 0.160 4.900 4.740 0.000 0.000 0.196 38 N C 1.001 176.523 175.510 0.019 0.000 1.114 38 N CA 0.816 53.873 53.050 0.013 0.000 0.859 38 N CB 0.396 38.891 38.487 0.012 0.000 0.982 38 N HN 0.516 nan 8.380 nan 0.000 0.493 39 G N 1.232 110.044 108.800 0.020 0.000 2.283 39 G HA2 -0.247 3.713 3.960 0.000 0.000 0.280 39 G HA3 -0.247 3.713 3.960 0.000 0.000 0.280 39 G C -0.136 174.784 174.900 0.034 0.000 1.029 39 G CA -0.076 45.040 45.100 0.027 0.000 0.840 39 G HN 0.202 nan 8.290 nan 0.000 0.505 40 I N 1.447 122.035 120.570 0.029 0.000 2.353 40 I HA 0.480 4.650 4.170 0.000 0.000 0.293 40 I C 1.095 177.229 176.117 0.028 0.000 0.992 40 I CA 0.229 61.548 61.300 0.032 0.000 1.268 40 I CB 0.937 38.953 38.000 0.026 0.000 1.387 40 I HN 0.361 nan 8.210 nan 0.000 0.478 41 T N 1.796 116.372 114.554 0.036 0.000 2.888 41 T HA 0.966 5.317 4.350 0.000 0.000 0.288 41 T C -0.023 174.662 174.700 -0.025 0.000 1.063 41 T CA -0.422 61.699 62.100 0.034 0.000 1.010 41 T CB 2.600 71.521 68.868 0.087 0.000 1.214 41 T HN 1.003 nan 8.240 nan 0.000 0.533 42 G N -0.418 108.323 108.800 -0.098 0.000 2.320 42 G HA2 0.409 4.369 3.960 0.000 0.000 0.274 42 G HA3 0.409 4.369 3.960 0.000 0.000 0.274 42 G C -2.426 172.171 174.900 -0.504 0.000 1.324 42 G CA -0.342 44.484 45.100 -0.457 0.000 0.957 42 G HN 1.283 nan 8.290 nan 0.000 0.481 43 L N -0.456 120.396 121.223 -0.620 0.000 2.464 43 L HA 0.881 5.221 4.340 0.000 0.000 0.266 43 L C -1.374 175.347 176.870 -0.249 0.000 0.965 43 L CA -0.833 53.773 54.840 -0.390 0.000 0.833 43 L CB 1.784 43.595 42.059 -0.415 0.000 1.296 43 L HN 1.022 nan 8.230 nan 0.000 0.405 44 L N 5.292 126.432 121.223 -0.138 0.000 2.296 44 L HA 0.692 5.032 4.340 0.000 0.000 0.286 44 L C -1.010 175.867 176.870 0.011 0.000 1.023 44 L CA 0.080 54.882 54.840 -0.064 0.000 0.812 44 L CB 1.373 43.405 42.059 -0.045 0.000 1.223 44 L HN 0.832 nan 8.230 nan 0.000 0.421 45 C N 4.897 124.246 119.300 0.081 0.000 2.417 45 C HA 0.601 5.061 4.460 0.000 0.000 0.324 45 C C -1.218 173.925 174.990 0.255 0.000 1.240 45 C CA -0.550 58.549 59.018 0.136 0.000 1.632 45 C CB 0.880 28.710 27.740 0.151 0.000 2.241 45 C HN 0.768 nan 8.230 nan 0.000 0.499 46 Y N 3.468 123.795 120.300 0.045 0.000 2.338 46 Y HA 0.574 5.124 4.550 0.000 0.000 0.333 46 Y C -0.177 175.657 175.900 -0.110 0.000 0.968 46 Y CA -0.217 57.824 58.100 -0.098 0.000 1.123 46 Y CB 1.549 39.917 38.460 -0.153 0.000 1.165 46 Y HN 0.588 nan 8.280 nan 0.000 0.452 47 S N 5.467 120.739 115.700 -0.712 0.000 2.539 47 S HA 0.523 4.993 4.470 0.000 0.000 0.235 47 S C -0.687 173.449 174.600 -0.773 0.000 1.326 47 S CA -0.386 57.466 58.200 -0.581 0.000 1.183 47 S CB -0.488 62.547 63.200 -0.274 0.000 1.073 47 S HN 0.991 nan 8.310 nan 0.000 0.480 48 K N 4.116 123.912 120.400 -1.008 0.000 2.513 48 K HA 0.118 4.438 4.320 0.000 0.000 0.275 48 K C -1.915 174.475 176.600 -0.349 0.000 1.025 48 K CA 0.125 55.993 56.287 -0.698 0.000 1.125 48 K CB -1.119 31.186 32.500 -0.324 0.000 0.843 48 K HN 0.661 nan 8.250 nan 0.000 0.486 49 P HA 0.280 nan 4.420 nan 0.000 0.266 49 P C -0.422 176.773 177.300 -0.175 0.000 1.381 49 P CA 0.269 63.275 63.100 -0.157 0.000 0.940 49 P CB 0.445 32.118 31.700 -0.044 0.000 1.435 50 A N 0.136 122.782 122.820 -0.290 0.000 2.301 50 A HA 0.631 4.951 4.320 0.000 0.000 0.312 50 A C -0.620 176.866 177.584 -0.163 0.000 1.182 50 A CA -0.425 51.516 52.037 -0.160 0.000 0.826 50 A CB 0.257 19.183 19.000 -0.123 0.000 1.134 50 A HN 0.017 nan 8.150 nan 0.000 0.501 51 F N 0.921 120.959 119.950 0.146 0.000 2.399 51 F HA 0.641 5.168 4.527 0.000 0.000 0.328 51 F C 0.001 175.796 175.800 -0.009 0.000 1.084 51 F CA -0.615 57.469 58.000 0.140 0.000 1.053 51 F CB 1.930 41.038 39.000 0.181 0.000 1.209 51 F HN 0.451 nan 8.300 nan 0.000 0.502 52 L N 2.870 124.176 121.223 0.139 0.000 2.528 52 L HA 0.405 4.745 4.340 0.000 0.000 0.267 52 L C -1.367 175.395 176.870 -0.181 0.000 0.961 52 L CA -0.157 54.635 54.840 -0.080 0.000 0.866 52 L CB 1.756 43.808 42.059 -0.012 0.000 1.248 52 L HN 0.688 nan 8.230 nan 0.000 0.404 53 Q N 2.825 122.325 119.800 -0.500 0.000 2.375 53 Q HA 0.758 5.098 4.340 0.000 0.000 0.271 53 Q C -1.938 173.863 176.000 -0.333 0.000 1.074 53 Q CA -0.756 54.794 55.803 -0.421 0.000 0.808 53 Q CB 2.851 31.306 28.738 -0.472 0.000 1.327 53 Q HN 0.648 nan 8.270 nan 0.000 0.441 54 V N 5.425 125.190 119.914 -0.247 0.000 2.459 54 V HA 0.591 4.711 4.120 0.000 0.000 0.295 54 V C -1.320 174.677 176.094 -0.163 0.000 1.029 54 V CA -0.515 61.672 62.300 -0.188 0.000 0.874 54 V CB 1.310 32.999 31.823 -0.225 0.000 0.985 54 V HN 0.771 nan 8.190 nan 0.000 0.438 55 L N 6.027 127.231 121.223 -0.033 0.000 2.346 55 L HA 0.726 5.067 4.340 0.000 0.000 0.274 55 L C -0.337 176.554 176.870 0.034 0.000 1.007 55 L CA -0.555 54.289 54.840 0.007 0.000 0.818 55 L CB 2.056 44.164 42.059 0.083 0.000 1.284 55 L HN 0.618 nan 8.230 nan 0.000 0.424 56 E N 1.002 121.229 120.200 0.046 0.000 2.293 56 E HA 0.787 5.137 4.350 0.000 0.000 0.270 56 E C -0.491 176.160 176.600 0.083 0.000 0.879 56 E CA -0.686 55.766 56.400 0.086 0.000 0.756 56 E CB 2.927 32.697 29.700 0.117 0.000 1.208 56 E HN 0.792 nan 8.360 nan 0.000 0.428 57 G N 1.450 110.310 108.800 0.100 0.000 2.356 57 G HA2 -0.029 3.931 3.960 0.000 0.000 0.288 57 G HA3 -0.029 3.931 3.960 0.000 0.000 0.288 57 G C -1.339 173.624 174.900 0.105 0.000 1.302 57 G CA -1.006 44.146 45.100 0.086 0.000 0.887 57 G HN 0.508 nan 8.290 nan 0.000 0.521 58 E N -0.825 119.420 120.200 0.075 0.000 2.398 58 E HA 0.272 4.622 4.350 0.000 0.000 0.263 58 E C 1.613 178.233 176.600 0.033 0.000 1.046 58 E CA 0.149 56.589 56.400 0.067 0.000 0.908 58 E CB 1.047 30.769 29.700 0.037 0.000 0.963 58 E HN 0.660 nan 8.360 nan 0.000 0.431 59 C N 3.832 123.118 119.300 -0.024 0.000 2.393 59 C HA -0.193 4.267 4.460 0.000 0.000 0.276 59 C C 2.361 177.242 174.990 -0.181 0.000 1.215 59 C CA 1.821 60.673 59.018 -0.277 0.000 1.743 59 C CB -0.906 26.536 27.740 -0.498 0.000 2.044 59 C HN 1.021 nan 8.230 nan 0.000 0.464 60 E N -0.947 119.193 120.200 -0.101 0.000 2.110 60 E HA -0.215 4.136 4.350 0.000 0.000 0.193 60 E C 2.227 178.817 176.600 -0.017 0.000 0.988 60 E CA 1.159 57.525 56.400 -0.057 0.000 0.804 60 E CB -0.091 29.586 29.700 -0.038 0.000 0.745 60 E HN 0.657 nan 8.360 nan 0.000 0.458 61 Q N -0.166 119.632 119.800 -0.004 0.000 2.245 61 Q HA -0.053 4.288 4.340 0.000 0.000 0.201 61 Q C 2.308 178.329 176.000 0.035 0.000 0.955 61 Q CA 0.659 56.473 55.803 0.018 0.000 0.870 61 Q CB 0.140 28.890 28.738 0.021 0.000 0.945 61 Q HN 0.264 nan 8.270 nan 0.000 0.461 62 V N 1.604 121.537 119.914 0.033 0.000 2.379 62 V HA -0.235 3.886 4.120 0.000 0.000 0.245 62 V C 1.665 177.808 176.094 0.082 0.000 1.044 62 V CA 1.801 64.136 62.300 0.059 0.000 1.036 62 V CB -0.601 31.263 31.823 0.069 0.000 0.664 62 V HN 0.345 nan 8.190 nan 0.000 0.453 63 N N -0.109 118.632 118.700 0.069 0.000 2.084 63 N HA -0.190 4.551 4.740 0.000 0.000 0.190 63 N C 2.006 177.677 175.510 0.268 0.000 1.030 63 N CA 1.301 54.467 53.050 0.193 0.000 0.849 63 N CB -0.197 38.373 38.487 0.139 0.000 1.012 63 N HN 0.378 nan 8.380 nan 0.000 0.423 64 E N 0.603 120.882 120.200 0.131 0.000 2.058 64 E HA -0.175 4.175 4.350 0.000 0.000 0.194 64 E C 1.574 178.220 176.600 0.076 0.000 0.997 64 E CA 1.453 57.908 56.400 0.092 0.000 0.801 64 E CB -0.338 29.385 29.700 0.038 0.000 0.746 64 E HN 0.311 nan 8.360 nan 0.000 0.450 65 T N 0.240 114.831 114.554 0.061 0.000 2.746 65 T HA -0.174 4.177 4.350 0.000 0.000 0.267 65 T C 1.687 176.395 174.700 0.012 0.000 1.039 65 T CA 1.506 63.626 62.100 0.034 0.000 1.142 65 T CB -0.616 68.278 68.868 0.042 0.000 0.866 65 T HN 0.352 nan 8.240 nan 0.000 0.444 66 Y N 1.427 121.669 120.300 -0.097 0.000 2.145 66 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 66 Y C 2.621 178.327 175.900 -0.322 0.000 1.145 66 Y CA 1.593 59.538 58.100 -0.258 0.000 1.148 66 Y CB -0.251 38.002 38.460 -0.344 0.000 0.981 66 Y HN 0.351 nan 8.280 nan 0.000 0.507 67 H N -0.169 118.781 119.070 -0.200 0.000 2.495 67 H HA -0.075 4.481 4.556 0.000 0.000 0.287 67 H C 2.282 177.479 175.328 -0.220 0.000 1.033 67 H CA 1.406 57.297 56.048 -0.261 0.000 1.307 67 H CB -0.145 29.565 29.762 -0.087 0.000 1.401 67 H HN 0.415 nan 8.280 nan 0.000 0.555 68 R N 1.162 121.621 120.500 -0.067 0.000 2.066 68 R HA -0.065 4.275 4.340 0.000 0.000 0.232 68 R C 2.228 178.447 176.300 -0.135 0.000 1.131 68 R CA 1.000 57.054 56.100 -0.076 0.000 0.955 68 R CB -0.212 30.061 30.300 -0.044 0.000 0.851 68 R HN 0.153 nan 8.270 nan 0.000 0.432 69 I N 0.657 121.105 120.570 -0.204 0.000 2.286 69 I HA -0.249 3.921 4.170 0.000 0.000 0.248 69 I C 2.194 178.214 176.117 -0.161 0.000 1.115 69 I CA 0.914 62.095 61.300 -0.198 0.000 1.392 69 I CB -0.146 37.715 38.000 -0.232 0.000 1.065 69 I HN 0.071 nan 8.210 nan 0.000 0.418 70 V N 0.448 120.107 119.914 -0.425 0.000 2.469 70 V HA -0.306 3.814 4.120 0.000 0.000 0.251 70 V C 2.204 178.197 176.094 -0.168 0.000 1.064 70 V CA 1.816 63.870 62.300 -0.409 0.000 1.066 70 V CB -0.630 30.862 31.823 -0.552 0.000 0.667 70 V HN 0.521 nan 8.190 nan 0.000 0.461 71 Q N -0.952 118.784 119.800 -0.107 0.000 2.451 71 Q HA -0.004 4.337 4.340 0.000 0.000 0.206 71 Q C 0.791 176.790 176.000 -0.001 0.000 0.947 71 Q CA -0.028 55.748 55.803 -0.046 0.000 0.937 71 Q CB 0.075 28.787 28.738 -0.044 0.000 1.025 71 Q HN 0.560 nan 8.270 nan 0.000 0.511 72 D N 0.783 121.202 120.400 0.032 0.000 2.458 72 D HA -0.035 4.605 4.640 0.000 0.000 0.243 72 D C 0.692 177.063 176.300 0.119 0.000 1.146 72 D CA 0.523 54.544 54.000 0.035 0.000 0.877 72 D CB 1.038 41.795 40.800 -0.072 0.000 1.176 72 D HN 0.347 nan 8.370 nan 0.000 0.461 73 E N 3.627 123.865 120.200 0.063 0.000 2.502 73 E HA -0.052 4.299 4.350 0.000 0.000 0.194 73 E C 1.689 178.358 176.600 0.115 0.000 1.062 73 E CA 0.358 56.809 56.400 0.084 0.000 0.867 73 E CB -0.274 29.451 29.700 0.043 0.000 0.888 73 E HN 0.496 nan 8.360 nan 0.000 0.510 74 R N -0.438 120.119 120.500 0.095 0.000 2.310 74 R HA 0.167 4.507 4.340 0.000 0.000 0.202 74 R C 0.538 176.990 176.300 0.253 0.000 0.933 74 R CA 0.727 56.887 56.100 0.101 0.000 1.054 74 R CB -0.153 30.140 30.300 -0.011 0.000 0.985 74 R HN 0.854 nan 8.270 nan 0.000 0.489 75 H N -2.411 116.733 119.070 0.123 0.000 2.990 75 H HA 0.423 4.979 4.556 0.000 0.000 0.336 75 H C -1.117 174.302 175.328 0.152 0.000 1.306 75 H CA -1.356 54.787 56.048 0.159 0.000 1.118 75 H CB 1.261 31.143 29.762 0.199 0.000 1.856 75 H HN 0.088 nan 8.280 nan 0.000 0.538 76 H N -1.878 117.230 119.070 0.063 0.000 2.966 76 H HA 0.535 5.091 4.556 0.000 0.000 0.330 76 H C -0.718 174.574 175.328 -0.060 0.000 1.292 76 H CA -0.675 55.342 56.048 -0.053 0.000 1.127 76 H CB 1.347 31.116 29.762 0.013 0.000 1.863 76 H HN 0.767 nan 8.280 nan 0.000 0.543 77 S N 0.765 116.527 115.700 0.103 0.000 3.697 77 S HA -0.123 4.347 4.470 0.000 0.000 0.388 77 S C -2.450 172.145 174.600 -0.009 0.000 0.941 77 S CA 0.351 58.593 58.200 0.070 0.000 1.247 77 S CB -2.054 61.232 63.200 0.142 0.000 0.904 77 S HN 0.828 nan 8.310 nan 0.000 0.518 78 P HA 0.219 nan 4.420 nan 0.000 0.271 78 P C -0.484 176.869 177.300 0.089 0.000 1.218 78 P CA 0.132 63.232 63.100 0.000 0.000 0.780 78 P CB 0.511 32.146 31.700 -0.109 0.000 0.901 79 Q N 2.121 122.017 119.800 0.160 0.000 2.337 79 Q HA 0.391 4.731 4.340 0.000 0.000 0.260 79 Q C -0.165 175.925 176.000 0.150 0.000 0.982 79 Q CA -0.652 55.225 55.803 0.123 0.000 0.734 79 Q CB 1.682 30.474 28.738 0.091 0.000 1.272 79 Q HN 0.480 nan 8.270 nan 0.000 0.461 80 I N 3.005 123.628 120.570 0.089 0.000 2.668 80 I HA -0.064 4.106 4.170 0.000 0.000 0.285 80 I C 1.370 177.505 176.117 0.030 0.000 1.168 80 I CA 0.449 61.759 61.300 0.016 0.000 1.424 80 I CB 0.432 38.379 38.000 -0.090 0.000 1.377 80 I HN 0.624 nan 8.210 nan 0.000 0.560 81 I N 3.969 124.558 120.570 0.032 0.000 2.810 81 I HA 0.116 4.286 4.170 0.000 0.000 0.262 81 I C 0.832 176.954 176.117 0.007 0.000 1.131 81 I CA 0.625 61.937 61.300 0.021 0.000 1.453 81 I CB 0.304 38.315 38.000 0.018 0.000 1.161 81 I HN 0.637 nan 8.210 nan 0.000 0.444 82 E N -0.233 119.966 120.200 -0.001 0.000 2.335 82 E HA 0.333 4.683 4.350 0.000 0.000 0.280 82 E C -1.926 174.668 176.600 -0.010 0.000 0.918 82 E CA -0.610 55.787 56.400 -0.005 0.000 0.765 82 E CB 2.600 32.298 29.700 -0.003 0.000 1.218 82 E HN 0.097 nan 8.360 nan 0.000 0.425 83 C N 6.506 125.806 119.300 0.000 0.000 2.516 83 C HA 0.882 5.342 4.460 0.000 0.000 0.338 83 C C -1.290 173.718 174.990 0.030 0.000 1.132 83 C CA -0.303 58.739 59.018 0.040 0.000 1.310 83 C CB 0.033 27.805 27.740 0.053 0.000 1.898 83 C HN 0.814 nan 8.230 nan 0.000 0.452 84 M N 5.406 124.952 119.600 -0.089 0.000 2.605 84 M HA 0.589 5.070 4.480 0.000 0.000 0.281 84 M C -3.191 172.585 176.300 -0.873 0.000 1.166 84 M CA -1.284 53.797 55.300 -0.365 0.000 0.875 84 M CB 1.487 33.976 32.600 -0.184 0.000 1.732 84 M HN 0.223 nan 8.290 nan 0.000 0.504 85 P HA 0.452 nan 4.420 nan 0.000 0.271 85 P C -1.147 175.949 177.300 -0.339 0.000 1.218 85 P CA -0.162 62.452 63.100 -0.810 0.000 0.780 85 P CB 0.362 31.798 31.700 -0.440 0.000 0.901 86 I N -1.279 119.177 120.570 -0.190 0.000 2.934 86 I HA 0.535 4.705 4.170 0.000 0.000 0.306 86 I C 0.901 176.990 176.117 -0.046 0.000 1.110 86 I CA -1.165 60.080 61.300 -0.092 0.000 1.019 86 I CB 2.558 40.528 38.000 -0.050 0.000 1.227 86 I HN 0.031 nan 8.210 nan 0.000 0.434 87 R N 1.895 122.376 120.500 -0.031 0.000 2.200 87 R HA 0.175 4.515 4.340 0.000 0.000 0.208 87 R C -0.089 176.209 176.300 -0.004 0.000 1.033 87 R CA 0.441 56.532 56.100 -0.016 0.000 1.000 87 R CB -0.204 30.086 30.300 -0.016 0.000 0.906 87 R HN 0.788 nan 8.270 nan 0.000 0.462 88 R N -0.726 119.772 120.500 -0.003 0.000 2.687 88 R HA 0.379 4.719 4.340 0.000 0.000 0.265 88 R C -1.182 175.125 176.300 0.012 0.000 1.048 88 R CA -0.884 55.219 56.100 0.005 0.000 0.884 88 R CB 1.195 31.493 30.300 -0.004 0.000 1.258 88 R HN -0.221 nan 8.270 nan 0.000 0.469 89 R N 0.861 121.376 120.500 0.025 0.000 2.641 89 R HA 0.149 4.489 4.340 0.000 0.000 0.269 89 R C 0.041 176.344 176.300 0.005 0.000 1.074 89 R CA 0.081 56.209 56.100 0.047 0.000 1.133 89 R CB 0.521 30.861 30.300 0.066 0.000 1.029 89 R HN 0.710 nan 8.270 nan 0.000 0.488 90 N N 0.047 118.745 118.700 -0.002 0.000 2.439 90 N HA 0.032 4.772 4.740 0.000 0.000 0.176 90 N C 0.646 175.954 175.510 -0.337 0.000 1.029 90 N CA 0.583 53.508 53.050 -0.207 0.000 0.886 90 N CB 0.234 38.509 38.487 -0.354 0.000 1.057 90 N HN 0.377 nan 8.380 nan 0.000 0.437 91 F N 1.176 121.123 119.950 -0.005 0.000 2.138 91 F HA 0.080 4.608 4.527 0.000 0.000 0.283 91 F C 1.539 177.339 175.800 0.000 0.000 1.100 91 F CA 0.822 58.819 58.000 -0.005 0.000 1.189 91 F CB -0.451 38.545 39.000 -0.006 0.000 1.060 91 F HN 0.012 nan 8.300 nan 0.000 0.492 92 E N 0.266 120.585 120.200 0.199 0.000 3.313 92 E HA -0.267 4.083 4.350 0.000 0.000 0.283 92 E C -0.502 176.147 176.600 0.083 0.000 0.941 92 E CA 0.625 57.088 56.400 0.105 0.000 0.907 92 E CB -1.883 27.854 29.700 0.062 0.000 1.458 92 E HN 0.263 nan 8.360 nan 0.000 0.463 97 Q N 2.554 122.326 119.800 -0.046 0.000 2.257 97 Q HA 0.966 5.306 4.340 0.000 0.000 0.262 97 Q C -1.385 174.576 176.000 -0.064 0.000 0.997 97 Q CA -0.464 55.315 55.803 -0.040 0.000 0.873 97 Q CB 1.973 30.698 28.738 -0.021 0.000 1.312 97 Q HN 0.894 nan 8.270 nan 0.000 0.450 98 A N 3.361 126.145 122.820 -0.060 0.000 2.435 98 A HA 0.783 5.104 4.320 0.000 0.000 0.304 98 A C -1.304 176.225 177.584 -0.093 0.000 1.064 98 A CA -0.632 51.373 52.037 -0.054 0.000 0.727 98 A CB 1.113 20.103 19.000 -0.016 0.000 1.284 98 A HN 0.719 nan 8.150 nan 0.000 0.415 99 I N 0.949 121.462 120.570 -0.095 0.000 2.656 99 I HA 0.432 4.603 4.170 0.000 0.000 0.292 99 I C 0.035 176.141 176.117 -0.019 0.000 1.144 99 I CA -0.478 60.715 61.300 -0.177 0.000 1.038 99 I CB 2.819 40.554 38.000 -0.443 0.000 1.244 99 I HN 0.712 nan 8.210 nan 0.000 0.420 100 T N 3.969 118.539 114.554 0.026 0.000 2.795 100 T HA 0.709 5.059 4.350 0.000 0.000 0.282 100 T C -0.877 173.866 174.700 0.071 0.000 0.980 100 T CA -0.508 61.652 62.100 0.099 0.000 1.012 100 T CB 1.278 70.253 68.868 0.178 0.000 0.936 100 T HN 0.275 nan 8.240 nan 0.000 0.457 101 V N 6.965 126.904 119.914 0.041 0.000 2.398 101 V HA 0.465 4.585 4.120 0.000 0.000 0.282 101 V C -0.057 176.033 176.094 -0.006 0.000 1.014 101 V CA -0.800 61.544 62.300 0.072 0.000 0.838 101 V CB 0.566 32.494 31.823 0.175 0.000 1.018 101 V HN 1.073 nan 8.190 nan 0.000 0.432 102 N N 1.720 120.424 118.700 0.007 0.000 3.343 102 N HA 0.372 5.112 4.740 0.000 0.000 0.330 102 N C -0.348 175.165 175.510 0.005 0.000 1.560 102 N CA -0.779 52.253 53.050 -0.030 0.000 0.752 102 N CB 1.760 40.214 38.487 -0.055 0.000 1.863 102 N HN 0.167 nan 8.380 nan 0.000 0.636 103 D N -0.489 119.907 120.400 -0.007 0.000 2.324 103 D HA 0.215 4.855 4.640 0.000 0.000 0.235 103 D C 0.880 177.191 176.300 0.017 0.000 1.095 103 D CA 0.336 54.341 54.000 0.009 0.000 0.871 103 D CB -0.155 40.645 40.800 0.000 0.000 0.906 103 D HN 0.369 nan 8.370 nan 0.000 0.522 104 L N -1.227 120.009 121.223 0.022 0.000 2.731 104 L HA 0.238 4.578 4.340 0.000 0.000 0.240 104 L C 0.769 177.664 176.870 0.042 0.000 1.120 104 L CA -0.102 54.755 54.840 0.029 0.000 0.913 104 L CB 0.265 42.340 42.059 0.027 0.000 1.213 104 L HN -0.215 nan 8.230 nan 0.000 0.515 105 S N 0.539 116.272 115.700 0.055 0.000 2.584 105 S HA 0.121 4.592 4.470 0.000 0.000 0.270 105 S C 0.594 175.232 174.600 0.063 0.000 1.346 105 S CA -0.323 57.923 58.200 0.078 0.000 1.018 105 S CB 0.650 63.914 63.200 0.108 0.000 0.899 105 S HN 0.182 nan 8.310 nan 0.000 0.542 106 T N 2.751 117.340 114.554 0.059 0.000 2.908 106 T HA -0.019 4.331 4.350 0.000 0.000 0.325 106 T C 1.380 176.103 174.700 0.037 0.000 1.092 106 T CA -0.227 61.893 62.100 0.033 0.000 1.125 106 T CB 0.223 69.095 68.868 0.006 0.000 1.016 106 T HN 0.553 nan 8.240 nan 0.000 0.550 107 E N 0.816 121.031 120.200 0.025 0.000 2.333 107 E HA -0.170 4.180 4.350 0.000 0.000 0.198 107 E C 2.021 178.637 176.600 0.027 0.000 1.007 107 E CA 0.843 57.258 56.400 0.025 0.000 0.845 107 E CB 0.015 29.724 29.700 0.014 0.000 0.766 107 E HN 0.663 nan 8.360 nan 0.000 0.507 108 Q N 0.263 120.075 119.800 0.020 0.000 2.123 108 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 108 Q C 2.157 178.188 176.000 0.051 0.000 0.966 108 Q CA 0.873 56.687 55.803 0.018 0.000 0.845 108 Q CB 0.385 29.116 28.738 -0.012 0.000 0.907 108 Q HN 0.119 nan 8.270 nan 0.000 0.439 109 V N 0.759 120.716 119.914 0.072 0.000 2.488 109 V HA -0.191 3.929 4.120 0.000 0.000 0.246 109 V C 1.949 178.139 176.094 0.161 0.000 1.046 109 V CA 1.561 63.943 62.300 0.136 0.000 1.053 109 V CB -0.296 31.628 31.823 0.168 0.000 0.679 109 V HN 0.246 nan 8.190 nan 0.000 0.458 110 K N 0.209 120.676 120.400 0.111 0.000 2.057 110 K HA -0.130 4.190 4.320 0.000 0.000 0.206 110 K C 2.207 178.860 176.600 0.088 0.000 1.050 110 K CA 1.884 58.230 56.287 0.097 0.000 0.935 110 K CB -0.503 32.036 32.500 0.066 0.000 0.715 110 K HN 0.438 nan 8.250 nan 0.000 0.439 111 T N 2.016 116.610 114.554 0.067 0.000 2.759 111 T HA -0.136 4.214 4.350 0.000 0.000 0.269 111 T C 1.635 176.376 174.700 0.068 0.000 1.042 111 T CA 0.892 63.019 62.100 0.045 0.000 1.140 111 T CB -0.102 68.781 68.868 0.025 0.000 0.864 111 T HN 0.164 nan 8.240 nan 0.000 0.455 112 L N 1.103 122.404 121.223 0.131 0.000 2.109 112 L HA -0.063 4.277 4.340 0.000 0.000 0.207 112 L C 2.425 179.516 176.870 0.368 0.000 1.086 112 L CA 1.178 56.153 54.840 0.226 0.000 0.760 112 L CB -0.351 41.855 42.059 0.245 0.000 0.910 112 L HN 0.161 nan 8.230 nan 0.000 0.437 113 V N -0.012 120.100 119.914 0.329 0.000 2.295 113 V HA -0.310 3.811 4.120 0.000 0.000 0.246 113 V C 2.455 178.608 176.094 0.099 0.000 1.049 113 V CA 1.501 63.924 62.300 0.204 0.000 1.024 113 V CB -0.514 31.372 31.823 0.104 0.000 0.648 113 V HN 0.346 nan 8.190 nan 0.000 0.447 114 L N 0.292 121.555 121.223 0.067 0.000 2.083 114 L HA -0.162 4.178 4.340 0.000 0.000 0.209 114 L C 2.462 179.308 176.870 -0.040 0.000 1.083 114 L CA 2.015 56.857 54.840 0.004 0.000 0.752 114 L CB -0.791 41.260 42.059 -0.014 0.000 0.899 114 L HN 0.303 nan 8.230 nan 0.000 0.433 115 K N -1.615 118.743 120.400 -0.069 0.000 2.152 115 K HA -0.218 4.103 4.320 0.000 0.000 0.206 115 K C 1.136 177.482 176.600 -0.424 0.000 1.048 115 K CA 1.794 57.920 56.287 -0.267 0.000 0.933 115 K CB -0.139 32.148 32.500 -0.356 0.000 0.721 115 K HN 0.430 nan 8.250 nan 0.000 0.447 116 Y N -0.298 120.035 120.300 0.056 0.000 2.531 116 Y HA 0.157 4.707 4.550 0.000 0.000 0.249 116 Y C 0.295 176.188 175.900 -0.012 0.000 1.168 116 Y CA -0.390 57.733 58.100 0.038 0.000 1.226 116 Y CB 1.018 39.532 38.460 0.089 0.000 1.177 116 Y HN 0.067 nan 8.280 nan 0.000 0.527 117 S N -2.472 113.269 115.700 0.069 0.000 2.727 117 S HA 0.488 4.958 4.470 0.000 0.000 0.278 117 S C 0.839 175.444 174.600 0.009 0.000 1.186 117 S CA -0.335 57.888 58.200 0.038 0.000 0.836 117 S CB 0.809 64.017 63.200 0.014 0.000 1.186 117 S HN 0.050 nan 8.310 nan 0.000 0.499 118 G N -0.744 108.081 108.800 0.043 0.000 2.572 118 G HA2 0.383 4.343 3.960 0.000 0.000 0.216 118 G HA3 0.383 4.343 3.960 0.000 0.000 0.216 118 G C -0.164 174.607 174.900 -0.215 0.000 1.133 118 G CA 0.360 45.442 45.100 -0.031 0.000 0.791 118 G HN 0.439 nan 8.290 nan 0.000 0.538 119 F N -2.639 117.293 119.950 -0.031 0.000 2.706 119 F HA 0.403 4.930 4.527 0.000 0.000 0.328 119 F C 1.386 177.169 175.800 -0.028 0.000 1.123 119 F CA -0.691 57.292 58.000 -0.028 0.000 0.978 119 F CB 1.509 40.490 39.000 -0.032 0.000 1.404 119 F HN -0.222 nan 8.300 nan 0.000 0.497 120 T N -0.693 113.981 114.554 0.201 0.000 3.085 120 T HA -0.003 4.348 4.350 0.000 0.000 0.263 120 T C 0.478 175.226 174.700 0.080 0.000 1.127 120 T CA 1.140 63.305 62.100 0.108 0.000 1.103 120 T CB -0.613 68.309 68.868 0.090 0.000 0.921 120 T HN 0.600 nan 8.240 nan 0.000 0.510 121 T N 0.698 115.297 114.554 0.075 0.000 2.867 121 T HA 0.596 4.946 4.350 0.000 0.000 0.282 121 T C -0.381 174.289 174.700 -0.049 0.000 1.000 121 T CA -1.014 61.084 62.100 -0.004 0.000 1.042 121 T CB 1.395 70.236 68.868 -0.045 0.000 0.973 121 T HN 0.068 nan 8.240 nan 0.000 0.465 122 L N 3.562 124.724 121.223 -0.102 0.000 2.433 122 L HA 0.372 4.712 4.340 0.000 0.000 0.275 122 L C 0.070 176.846 176.870 -0.157 0.000 1.128 122 L CA 0.271 55.001 54.840 -0.184 0.000 0.875 122 L CB -0.274 41.653 42.059 -0.220 0.000 1.171 122 L HN 0.658 nan 8.230 nan 0.000 0.463 123 R N 5.888 126.304 120.500 -0.140 0.000 2.472 123 R HA 0.287 4.627 4.340 0.000 0.000 0.294 123 R C -2.114 174.130 176.300 -0.093 0.000 1.243 123 R CA -1.491 54.547 56.100 -0.102 0.000 1.023 123 R CB 1.136 31.392 30.300 -0.073 0.000 1.157 123 R HN 0.443 nan 8.270 nan 0.000 0.530 124 P HA -0.165 nan 4.420 nan 0.000 0.220 124 P C 1.407 178.687 177.300 -0.033 0.000 1.148 124 P CA 1.148 64.207 63.100 -0.068 0.000 0.803 124 P CB 0.306 31.979 31.700 -0.046 0.000 0.782 125 S N -0.638 115.048 115.700 -0.023 0.000 2.469 125 S HA -0.060 4.410 4.470 0.000 0.000 0.238 125 S C 1.673 176.272 174.600 -0.001 0.000 0.998 125 S CA 1.036 59.233 58.200 -0.006 0.000 0.957 125 S CB -0.993 62.203 63.200 -0.006 0.000 0.764 125 S HN 0.136 nan 8.310 nan 0.000 0.514 126 A N 0.278 123.095 122.820 -0.006 0.000 2.535 126 A HA 0.666 4.986 4.320 0.000 0.000 0.273 126 A C 0.334 177.924 177.584 0.011 0.000 1.267 126 A CA -0.564 51.480 52.037 0.010 0.000 0.940 126 A CB -0.107 18.908 19.000 0.025 0.000 1.101 126 A HN 0.550 nan 8.150 nan 0.000 0.521 127 M N 1.245 120.845 119.600 -0.001 0.000 2.395 127 M HA 0.327 4.808 4.480 0.000 0.000 0.307 127 M C -1.073 175.233 176.300 0.010 0.000 1.091 127 M CA -0.950 54.353 55.300 0.005 0.000 0.919 127 M CB 2.126 34.712 32.600 -0.023 0.000 1.662 127 M HN 0.392 nan 8.290 nan 0.000 0.440 128 D N 2.314 122.727 120.400 0.022 0.000 2.383 128 D HA 0.310 4.950 4.640 0.000 0.000 0.248 128 D C -2.219 174.089 176.300 0.013 0.000 1.170 128 D CA -1.850 52.161 54.000 0.019 0.000 0.977 128 D CB 0.204 41.019 40.800 0.025 0.000 1.120 128 D HN 0.159 nan 8.370 nan 0.000 0.481 129 P HA -0.164 nan 4.420 nan 0.000 0.216 129 P C 1.170 178.472 177.300 0.003 0.000 1.153 129 P CA 1.564 64.668 63.100 0.006 0.000 0.858 129 P CB 0.150 31.854 31.700 0.005 0.000 0.789 130 E N -0.706 119.499 120.200 0.009 0.000 2.106 130 E HA -0.207 4.143 4.350 0.000 0.000 0.192 130 E C 2.097 178.686 176.600 -0.020 0.000 0.984 130 E CA 0.928 57.331 56.400 0.006 0.000 0.806 130 E CB -0.161 29.554 29.700 0.025 0.000 0.750 130 E HN 0.317 nan 8.360 nan 0.000 0.458 131 Q N -0.467 119.333 119.800 -0.000 0.000 2.079 131 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 131 Q C 2.446 178.369 176.000 -0.129 0.000 0.974 131 Q CA 1.379 57.162 55.803 -0.033 0.000 0.840 131 Q CB -0.106 28.689 28.738 0.096 0.000 0.898 131 Q HN 0.386 nan 8.270 nan 0.000 0.430 132 C N 0.426 119.702 119.300 -0.039 0.000 2.398 132 C HA -0.173 4.287 4.460 0.000 0.000 0.276 132 C C 2.621 177.628 174.990 0.028 0.000 1.222 132 C CA 0.758 59.779 59.018 0.004 0.000 1.746 132 C CB -0.972 26.770 27.740 0.004 0.000 2.039 132 C HN 0.512 nan 8.230 nan 0.000 0.470 133 L N 1.749 122.969 121.223 -0.005 0.000 2.027 133 L HA -0.032 4.309 4.340 0.000 0.000 0.206 133 L C 2.066 178.917 176.870 -0.032 0.000 1.074 133 L CA 1.977 56.834 54.840 0.028 0.000 0.745 133 L CB -1.054 41.024 42.059 0.032 0.000 0.898 133 L HN 0.245 nan 8.230 nan 0.000 0.433 134 N N -0.459 118.146 118.700 -0.158 0.000 2.137 134 N HA -0.274 4.467 4.740 0.000 0.000 0.190 134 N C 1.792 177.043 175.510 -0.433 0.000 1.017 134 N CA 1.926 54.795 53.050 -0.301 0.000 0.859 134 N CB -0.692 37.551 38.487 -0.406 0.000 1.002 134 N HN 0.540 nan 8.380 nan 0.000 0.428 135 F N 1.261 120.814 119.950 -0.662 0.000 2.102 135 F HA -0.067 4.461 4.527 0.000 0.000 0.298 135 F C 1.963 177.719 175.800 -0.074 0.000 1.105 135 F CA 1.091 58.876 58.000 -0.358 0.000 1.239 135 F CB -0.189 38.685 39.000 -0.210 0.000 0.991 135 F HN -0.054 nan 8.300 nan 0.000 0.474 136 L N -0.045 121.141 121.223 -0.061 0.000 2.083 136 L HA -0.230 4.111 4.340 0.000 0.000 0.209 136 L C 2.439 179.352 176.870 0.071 0.000 1.083 136 L CA 1.082 55.911 54.840 -0.018 0.000 0.752 136 L CB -0.775 41.377 42.059 0.156 0.000 0.899 136 L HN 0.257 nan 8.230 nan 0.000 0.433 137 L N -0.508 120.739 121.223 0.040 0.000 1.994 137 L HA -0.228 4.113 4.340 0.000 0.000 0.208 137 L C 2.273 179.097 176.870 -0.076 0.000 1.071 137 L CA 1.231 56.021 54.840 -0.084 0.000 0.745 137 L CB -0.625 41.340 42.059 -0.157 0.000 0.892 137 L HN 0.230 nan 8.230 nan 0.000 0.431 138 D N -0.092 120.261 120.400 -0.079 0.000 2.149 138 D HA -0.201 4.439 4.640 0.000 0.000 0.198 138 D C 2.108 178.370 176.300 -0.063 0.000 0.990 138 D CA 1.082 55.061 54.000 -0.034 0.000 0.839 138 D CB -0.030 40.813 40.800 0.072 0.000 0.948 138 D HN 0.193 nan 8.370 nan 0.000 0.460 139 I N 0.420 120.872 120.570 -0.197 0.000 2.353 139 I HA -0.157 4.013 4.170 0.000 0.000 0.248 139 I C 2.004 178.172 176.117 0.085 0.000 1.119 139 I CA 0.651 61.863 61.300 -0.146 0.000 1.417 139 I CB -0.318 37.352 38.000 -0.550 0.000 1.078 139 I HN -0.119 nan 8.210 nan 0.000 0.421 140 A N 0.766 123.612 122.820 0.043 0.000 1.841 140 A HA -0.266 4.054 4.320 0.000 0.000 0.214 140 A C 2.272 179.922 177.584 0.110 0.000 1.195 140 A CA 1.834 53.940 52.037 0.115 0.000 0.611 140 A CB -0.640 18.473 19.000 0.189 0.000 0.835 140 A HN 0.273 nan 8.150 nan 0.000 0.443 141 K N 0.177 120.599 120.400 0.038 0.000 2.071 141 K HA -0.202 4.118 4.320 0.000 0.000 0.217 141 K C 1.511 178.132 176.600 0.035 0.000 1.054 141 K CA 2.171 58.467 56.287 0.015 0.000 0.937 141 K CB -0.649 31.843 32.500 -0.013 0.000 0.719 141 K HN 0.725 nan 8.250 nan 0.000 0.454 142 I N -2.218 118.378 120.570 0.045 0.000 3.686 142 I HA 0.046 4.216 4.170 0.000 0.000 0.308 142 I C 0.362 176.429 176.117 -0.085 0.000 1.254 142 I CA 0.257 61.546 61.300 -0.018 0.000 1.175 142 I CB -0.117 37.853 38.000 -0.050 0.000 1.009 142 I HN 0.103 nan 8.210 nan 0.000 0.459 143 Y N 0.875 121.169 120.300 -0.010 0.000 2.639 143 Y HA 0.356 4.906 4.550 0.000 0.000 0.105 143 Y C 0.448 176.352 175.900 0.006 0.000 0.906 143 Y CA -0.019 58.081 58.100 0.000 0.000 1.834 143 Y CB -0.167 38.294 38.460 0.002 0.000 1.159 143 Y HN 0.152 nan 8.280 nan 0.000 0.238 144 E N 0.000 120.341 120.200 0.235 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.483 56.400 0.139 0.000 0.976 144 E CB 0.000 29.750 29.700 0.084 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440