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 1glp_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTIVYFPV RGRCEAMRML LADQGQSWKE EVVTIDTWMQ GLLKPTCLYG DATA SEQUENCE QLPKFEDGDL TLYQSNAILR HLGRSLGLYG KNQREAAQMD MVNDGVEDLR DATA SEQUENCE GKYVTLIYTN YENGKNDYVK ALPGHLKPFE TLLSQNQGGK AFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHQVLAPGCL DNFPLLSAYV ARLSARPKIK AFLSSPEHVN DATA SEQUENCE RPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.098 177.300 -0.337 0.000 1.155 1 P CA 0.000 62.700 63.100 -0.666 0.000 0.800 1 P CB 0.000 31.280 31.700 -0.699 0.000 0.726 2 P HA 0.196 nan 4.420 nan 0.000 0.270 2 P C -1.188 175.903 177.300 -0.348 0.000 1.223 2 P CA 0.209 63.135 63.100 -0.290 0.000 0.785 2 P CB 0.382 31.997 31.700 -0.142 0.000 0.923 3 Y N -0.464 119.807 120.300 -0.048 0.000 2.341 3 Y HA 0.423 4.973 4.550 0.001 0.000 0.337 3 Y C 0.804 176.633 175.900 -0.118 0.000 1.014 3 Y CA -0.293 57.713 58.100 -0.158 0.000 1.111 3 Y CB 1.603 40.090 38.460 0.046 0.000 1.194 3 Y HN 0.199 nan 8.280 nan 0.000 0.462 4 T N 4.850 119.305 114.554 -0.164 0.000 2.886 4 T HA 0.619 4.969 4.350 0.001 0.000 0.292 4 T C -0.588 174.068 174.700 -0.073 0.000 1.012 4 T CA -0.591 61.480 62.100 -0.048 0.000 0.982 4 T CB 1.014 69.837 68.868 -0.076 0.000 1.018 4 T HN 0.369 nan 8.240 nan 0.000 0.451 5 I N 2.700 123.349 120.570 0.133 0.000 2.378 5 I HA 0.445 4.615 4.170 0.001 0.000 0.291 5 I C -0.599 175.595 176.117 0.127 0.000 0.992 5 I CA -1.065 60.340 61.300 0.173 0.000 1.154 5 I CB 1.829 39.937 38.000 0.180 0.000 1.315 5 I HN 0.278 nan 8.210 nan 0.000 0.448 6 V N 7.434 127.398 119.914 0.084 0.000 2.328 6 V HA 0.435 4.555 4.120 0.001 0.000 0.278 6 V C -0.840 175.303 176.094 0.081 0.000 1.021 6 V CA -0.541 61.794 62.300 0.059 0.000 0.838 6 V CB 0.892 32.730 31.823 0.024 0.000 0.999 6 V HN 0.536 nan 8.190 nan 0.000 0.447 7 Y N 4.471 124.678 120.300 -0.155 0.000 2.725 7 Y HA 0.648 5.198 4.550 0.001 0.000 0.333 7 Y C -0.834 174.883 175.900 -0.305 0.000 1.242 7 Y CA -2.084 55.849 58.100 -0.278 0.000 1.059 7 Y CB 1.525 39.934 38.460 -0.084 0.000 1.306 7 Y HN 0.456 nan 8.280 nan 0.000 0.454 8 F N 4.059 123.637 119.950 -0.620 0.000 2.444 8 F HA 0.320 4.848 4.527 0.001 0.000 0.331 8 F C -1.563 174.018 175.800 -0.365 0.000 1.167 8 F CA -1.919 55.760 58.000 -0.534 0.000 1.262 8 F CB 0.125 38.708 39.000 -0.695 0.000 1.196 8 F HN 0.194 nan 8.300 nan 0.000 0.583 9 P HA 0.080 nan 4.420 nan 0.000 0.232 9 P C -0.881 176.441 177.300 0.036 0.000 1.738 9 P CA 0.417 63.544 63.100 0.045 0.000 0.948 9 P CB -0.389 31.341 31.700 0.049 0.000 1.943 10 V N -2.232 117.709 119.914 0.045 0.000 3.181 10 V HA 0.471 4.591 4.120 0.001 0.000 0.308 10 V C 1.404 177.637 176.094 0.232 0.000 1.214 10 V CA -1.221 61.130 62.300 0.086 0.000 1.053 10 V CB 2.231 34.084 31.823 0.050 0.000 1.069 10 V HN -0.092 nan 8.190 nan 0.000 0.441 11 R N 1.064 121.681 120.500 0.196 0.000 2.056 11 R HA 0.281 4.621 4.340 0.001 0.000 0.227 11 R C 1.726 178.216 176.300 0.317 0.000 1.149 11 R CA 1.459 57.699 56.100 0.233 0.000 0.937 11 R CB -0.876 29.509 30.300 0.143 0.000 0.835 11 R HN 1.413 nan 8.270 nan 0.000 0.430 12 G N 1.091 110.061 108.800 0.283 0.000 2.672 12 G HA2 -0.414 3.547 3.960 0.001 0.000 0.324 12 G HA3 -0.414 3.547 3.960 0.001 0.000 0.324 12 G C 0.509 175.533 174.900 0.207 0.000 1.286 12 G CA 0.918 46.216 45.100 0.329 0.000 1.004 12 G HN 0.418 nan 8.290 nan 0.000 0.548 13 R N -0.652 119.941 120.500 0.155 0.000 2.320 13 R HA 0.290 4.631 4.340 0.001 0.000 0.211 13 R C 1.520 177.669 176.300 -0.251 0.000 0.931 13 R CA 0.616 56.682 56.100 -0.057 0.000 1.071 13 R CB -0.261 30.001 30.300 -0.063 0.000 1.025 13 R HN 0.389 nan 8.270 nan 0.000 0.495 14 C N -1.052 118.083 119.300 -0.275 0.000 3.392 14 C HA 0.160 4.621 4.460 0.001 0.000 0.301 14 C C 1.898 176.808 174.990 -0.134 0.000 1.354 14 C CA -0.365 58.470 59.018 -0.305 0.000 1.732 14 C CB 0.417 27.912 27.740 -0.409 0.000 2.269 14 C HN 0.405 nan 8.230 nan 0.000 0.673 15 E N 2.101 122.302 120.200 0.002 0.000 2.152 15 E HA -0.012 4.338 4.350 0.001 0.000 0.192 15 E C 2.170 178.754 176.600 -0.027 0.000 0.983 15 E CA 1.358 57.815 56.400 0.094 0.000 0.818 15 E CB -0.118 29.719 29.700 0.228 0.000 0.758 15 E HN 0.561 nan 8.360 nan 0.000 0.467 16 A N 0.906 123.686 122.820 -0.067 0.000 1.902 16 A HA -0.187 4.134 4.320 0.001 0.000 0.217 16 A C 2.246 179.671 177.584 -0.265 0.000 1.181 16 A CA 1.967 53.944 52.037 -0.100 0.000 0.623 16 A CB -0.725 18.241 19.000 -0.056 0.000 0.818 16 A HN 0.487 nan 8.150 nan 0.000 0.443 17 M N -1.586 117.806 119.600 -0.346 0.000 2.319 17 M HA -0.009 4.471 4.480 0.001 0.000 0.265 17 M C 1.968 177.852 176.300 -0.693 0.000 1.068 17 M CA 1.702 56.691 55.300 -0.519 0.000 1.118 17 M CB -0.373 31.896 32.600 -0.553 0.000 1.395 17 M HN 0.202 nan 8.290 nan 0.000 0.435 18 R N 0.738 120.842 120.500 -0.660 0.000 2.075 18 R HA 0.088 4.429 4.340 0.001 0.000 0.232 18 R C 2.281 177.948 176.300 -1.055 0.000 1.126 18 R CA 1.902 57.428 56.100 -0.957 0.000 0.963 18 R CB -0.386 29.626 30.300 -0.480 0.000 0.858 18 R HN 0.461 nan 8.270 nan 0.000 0.435 19 M N 0.382 119.481 119.600 -0.834 0.000 2.159 19 M HA -0.157 4.324 4.480 0.001 0.000 0.263 19 M C 2.349 178.259 176.300 -0.650 0.000 1.063 19 M CA 1.419 56.314 55.300 -0.675 0.000 1.110 19 M CB -0.315 32.156 32.600 -0.215 0.000 1.374 19 M HN 0.227 nan 8.290 nan 0.000 0.411 20 L N 0.657 121.306 121.223 -0.958 0.000 2.017 20 L HA -0.230 4.111 4.340 0.001 0.000 0.208 20 L C 2.242 178.657 176.870 -0.757 0.000 1.073 20 L CA 1.459 55.479 54.840 -1.366 0.000 0.745 20 L CB -0.161 41.209 42.059 -1.149 0.000 0.894 20 L HN 0.262 nan 8.230 nan 0.000 0.432 21 L N -0.495 120.318 121.223 -0.683 0.000 2.056 21 L HA -0.168 4.173 4.340 0.001 0.000 0.207 21 L C 2.828 179.611 176.870 -0.145 0.000 1.078 21 L CA 1.091 55.655 54.840 -0.460 0.000 0.749 21 L CB -0.754 40.877 42.059 -0.713 0.000 0.901 21 L HN 0.351 nan 8.230 nan 0.000 0.433 22 A N -0.228 122.511 122.820 -0.135 0.000 1.877 22 A HA -0.292 4.028 4.320 0.001 0.000 0.216 22 A C 1.979 179.573 177.584 0.016 0.000 1.186 22 A CA 2.215 54.303 52.037 0.086 0.000 0.620 22 A CB -0.660 18.341 19.000 0.001 0.000 0.822 22 A HN 0.392 nan 8.150 nan 0.000 0.443 23 D N -1.033 119.325 120.400 -0.069 0.000 2.264 23 D HA -0.069 4.571 4.640 0.001 0.000 0.208 23 D C 1.496 177.801 176.300 0.007 0.000 0.966 23 D CA 0.752 54.761 54.000 0.015 0.000 0.864 23 D CB 0.035 40.908 40.800 0.122 0.000 0.933 23 D HN 0.321 nan 8.370 nan 0.000 0.499 24 Q N -0.676 119.096 119.800 -0.048 0.000 2.246 24 Q HA 0.259 4.600 4.340 0.001 0.000 0.202 24 Q C 1.064 177.082 176.000 0.029 0.000 0.883 24 Q CA 0.422 56.215 55.803 -0.016 0.000 0.952 24 Q CB 0.609 29.309 28.738 -0.063 0.000 1.078 24 Q HN 0.298 nan 8.270 nan 0.000 0.493 25 G N 1.512 110.343 108.800 0.052 0.000 2.198 25 G HA2 -0.235 3.725 3.960 0.001 0.000 0.260 25 G HA3 -0.235 3.725 3.960 0.001 0.000 0.260 25 G C 0.051 175.021 174.900 0.115 0.000 1.025 25 G CA 0.169 45.316 45.100 0.078 0.000 0.769 25 G HN 0.201 nan 8.290 nan 0.000 0.507 26 Q N -0.060 119.841 119.800 0.167 0.000 2.205 26 Q HA 0.707 5.048 4.340 0.001 0.000 0.249 26 Q C 0.445 176.658 176.000 0.355 0.000 0.948 26 Q CA 0.130 56.092 55.803 0.264 0.000 0.895 26 Q CB 1.845 30.767 28.738 0.308 0.000 1.249 26 Q HN 0.734 nan 8.270 nan 0.000 0.458 27 S N -0.306 115.598 115.700 0.339 0.000 2.600 27 S HA 0.853 5.323 4.470 0.001 0.000 0.300 27 S C -1.012 173.854 174.600 0.443 0.000 1.087 27 S CA -0.849 57.474 58.200 0.206 0.000 0.965 27 S CB 1.289 64.496 63.200 0.013 0.000 1.089 27 S HN 0.674 nan 8.310 nan 0.000 0.496 28 W N -0.006 121.367 121.300 0.121 0.000 3.025 28 W HA 0.754 5.414 4.660 0.001 0.000 0.343 28 W C -1.411 175.156 176.519 0.081 0.000 1.246 28 W CA -1.029 56.400 57.345 0.139 0.000 1.178 28 W CB 1.036 30.587 29.460 0.152 0.000 1.463 28 W HN 0.785 nan 8.180 nan 0.000 0.578 29 K N 1.287 121.836 120.400 0.248 0.000 2.182 29 K HA 0.276 4.596 4.320 0.001 0.000 0.262 29 K C -0.654 176.101 176.600 0.260 0.000 0.957 29 K CA -0.437 55.923 56.287 0.121 0.000 0.842 29 K CB 1.319 33.860 32.500 0.069 0.000 1.099 29 K HN 0.471 nan 8.250 nan 0.000 0.438 30 E N 3.161 123.474 120.200 0.189 0.000 2.081 30 E HA 0.075 4.426 4.350 0.001 0.000 0.281 30 E C -1.083 175.597 176.600 0.134 0.000 0.986 30 E CA -0.192 56.344 56.400 0.226 0.000 0.796 30 E CB 1.554 31.384 29.700 0.216 0.000 1.085 30 E HN 0.551 nan 8.360 nan 0.000 0.398 31 E N 2.847 123.118 120.200 0.118 0.000 2.055 31 E HA 0.244 4.594 4.350 0.001 0.000 0.274 31 E C -0.872 175.769 176.600 0.069 0.000 0.949 31 E CA -0.535 55.910 56.400 0.074 0.000 0.775 31 E CB 1.041 30.774 29.700 0.054 0.000 1.097 31 E HN 0.120 nan 8.360 nan 0.000 0.404 32 V N 5.039 124.991 119.914 0.063 0.000 2.461 32 V HA 0.167 4.287 4.120 0.001 0.000 0.275 32 V C 0.012 176.123 176.094 0.027 0.000 1.047 32 V CA -0.580 61.748 62.300 0.048 0.000 0.955 32 V CB 1.456 33.317 31.823 0.064 0.000 0.988 32 V HN 0.431 nan 8.190 nan 0.000 0.471 33 V N 4.886 124.784 119.914 -0.027 0.000 2.370 33 V HA 0.390 4.510 4.120 0.001 0.000 0.283 33 V C 0.578 176.745 176.094 0.122 0.000 1.023 33 V CA -0.511 61.794 62.300 0.008 0.000 0.857 33 V CB 1.778 33.507 31.823 -0.155 0.000 0.985 33 V HN 1.034 nan 8.190 nan 0.000 0.443 34 T N 1.913 116.568 114.554 0.169 0.000 2.849 34 T HA 0.475 4.825 4.350 0.001 0.000 0.284 34 T C 1.282 176.154 174.700 0.286 0.000 1.004 34 T CA -0.463 61.752 62.100 0.191 0.000 1.021 34 T CB 1.168 70.109 68.868 0.121 0.000 1.013 34 T HN 0.326 nan 8.240 nan 0.000 0.527 35 I N 1.385 122.073 120.570 0.197 0.000 2.264 35 I HA -0.194 3.976 4.170 0.001 0.000 0.248 35 I C 2.239 178.473 176.117 0.195 0.000 1.111 35 I CA 2.055 63.446 61.300 0.151 0.000 1.382 35 I CB -0.438 37.547 38.000 -0.025 0.000 1.060 35 I HN 0.879 nan 8.210 nan 0.000 0.418 36 D N -0.911 119.570 120.400 0.136 0.000 2.144 36 D HA -0.174 4.466 4.640 0.001 0.000 0.200 36 D C 1.850 178.231 176.300 0.134 0.000 0.978 36 D CA 1.497 55.564 54.000 0.111 0.000 0.833 36 D CB -0.508 40.335 40.800 0.072 0.000 0.961 36 D HN 0.155 nan 8.370 nan 0.000 0.470 37 T N -0.733 113.924 114.554 0.171 0.000 2.777 37 T HA -0.159 4.191 4.350 0.001 0.000 0.266 37 T C 1.340 176.190 174.700 0.251 0.000 1.040 37 T CA 0.790 62.993 62.100 0.172 0.000 1.141 37 T CB -0.566 68.405 68.868 0.172 0.000 0.868 37 T HN 0.387 nan 8.240 nan 0.000 0.444 38 W N 1.481 122.864 121.300 0.139 0.000 2.338 38 W HA -0.108 4.552 4.660 0.001 0.000 0.304 38 W C 1.940 178.520 176.519 0.102 0.000 1.212 38 W CA 0.983 58.432 57.345 0.173 0.000 1.264 38 W CB -0.260 29.413 29.460 0.355 0.000 1.142 38 W HN 0.256 nan 8.180 nan 0.000 0.512 39 M N 0.429 120.141 119.600 0.186 0.000 2.460 39 M HA -0.224 4.256 4.480 0.001 0.000 0.263 39 M C 1.989 178.269 176.300 -0.034 0.000 1.071 39 M CA 1.394 56.717 55.300 0.038 0.000 1.096 39 M CB -0.387 32.257 32.600 0.074 0.000 1.408 39 M HN 0.071 nan 8.290 nan 0.000 0.463 40 Q N -0.226 119.564 119.800 -0.018 0.000 2.291 40 Q HA -0.086 4.254 4.340 0.001 0.000 0.206 40 Q C 1.402 177.342 176.000 -0.099 0.000 0.976 40 Q CA 0.994 56.774 55.803 -0.038 0.000 0.875 40 Q CB -0.090 28.643 28.738 -0.009 0.000 0.927 40 Q HN 0.759 nan 8.270 nan 0.000 0.450 41 G N -0.207 108.474 108.800 -0.199 0.000 2.162 41 G HA2 -0.273 3.687 3.960 0.001 0.000 0.260 41 G HA3 -0.273 3.687 3.960 0.001 0.000 0.260 41 G C 0.500 175.269 174.900 -0.218 0.000 0.976 41 G CA 0.423 45.368 45.100 -0.259 0.000 0.655 41 G HN 0.247 nan 8.290 nan 0.000 0.533 42 L N -0.806 120.317 121.223 -0.166 0.000 2.162 42 L HA 0.350 4.691 4.340 0.001 0.000 0.205 42 L C 2.568 179.369 176.870 -0.115 0.000 1.086 42 L CA 1.804 56.578 54.840 -0.109 0.000 0.778 42 L CB -0.403 41.625 42.059 -0.052 0.000 0.928 42 L HN 0.322 nan 8.230 nan 0.000 0.446 43 L N -0.531 120.606 121.223 -0.144 0.000 2.162 43 L HA -0.046 4.294 4.340 0.001 0.000 0.205 43 L C 2.449 179.229 176.870 -0.150 0.000 1.086 43 L CA 1.457 56.263 54.840 -0.058 0.000 0.778 43 L CB -0.616 41.524 42.059 0.136 0.000 0.928 43 L HN 0.178 nan 8.230 nan 0.000 0.446 44 K N 0.006 120.047 120.400 -0.599 0.000 2.034 44 K HA -0.192 4.128 4.320 0.001 0.000 0.214 44 K C -0.626 175.875 176.600 -0.166 0.000 1.051 44 K CA 2.285 58.235 56.287 -0.561 0.000 0.931 44 K CB -1.143 30.826 32.500 -0.886 0.000 0.715 44 K HN 0.285 nan 8.250 nan 0.000 0.446 45 P HA -0.110 nan 4.420 nan 0.000 0.222 45 P C 0.799 178.064 177.300 -0.059 0.000 1.147 45 P CA 1.606 64.653 63.100 -0.089 0.000 0.790 45 P CB -0.066 31.583 31.700 -0.086 0.000 0.780 46 T N -5.306 109.230 114.554 -0.030 0.000 3.100 46 T HA 0.051 4.402 4.350 0.001 0.000 0.253 46 T C 0.676 175.388 174.700 0.019 0.000 1.118 46 T CA -0.060 62.043 62.100 0.005 0.000 1.058 46 T CB -1.198 67.692 68.868 0.038 0.000 0.953 46 T HN -0.049 nan 8.240 nan 0.000 0.515 47 C N 2.221 121.519 119.300 -0.003 0.000 2.514 47 C HA 0.459 4.920 4.460 0.001 0.000 0.392 47 C C 1.937 176.629 174.990 -0.497 0.000 1.294 47 C CA -0.996 57.918 59.018 -0.173 0.000 1.957 47 C CB -0.009 27.788 27.740 0.094 0.000 2.541 47 C HN 0.545 nan 8.230 nan 0.000 0.569 48 L N 3.170 123.751 121.223 -1.071 0.000 2.021 48 L HA -0.169 4.171 4.340 0.001 0.000 0.215 48 L C 1.248 177.746 176.870 -0.621 0.000 1.074 48 L CA 2.299 56.654 54.840 -0.808 0.000 0.760 48 L CB -0.449 41.016 42.059 -0.990 0.000 0.889 48 L HN 0.801 nan 8.230 nan 0.000 0.433 49 Y N -0.677 119.441 120.300 -0.304 0.000 2.636 49 Y HA 0.460 5.011 4.550 0.001 0.000 0.260 49 Y C 1.606 177.487 175.900 -0.031 0.000 1.177 49 Y CA -0.142 57.892 58.100 -0.110 0.000 1.209 49 Y CB -0.000 38.426 38.460 -0.056 0.000 1.166 49 Y HN 0.213 nan 8.280 nan 0.000 0.531 50 G N 0.233 109.076 108.800 0.072 0.000 2.155 50 G HA2 -0.262 3.698 3.960 0.001 0.000 0.257 50 G HA3 -0.262 3.698 3.960 0.001 0.000 0.257 50 G C 0.110 175.235 174.900 0.375 0.000 0.983 50 G CA 0.266 45.464 45.100 0.163 0.000 0.676 50 G HN 0.419 nan 8.290 nan 0.000 0.528 51 Q N -1.317 118.679 119.800 0.327 0.000 2.528 51 Q HA 0.797 5.137 4.340 0.001 0.000 0.289 51 Q C -0.208 175.960 176.000 0.281 0.000 1.091 51 Q CA -0.974 55.034 55.803 0.342 0.000 0.797 51 Q CB 1.971 30.859 28.738 0.250 0.000 1.466 51 Q HN 0.247 nan 8.270 nan 0.000 0.436 52 L N 1.595 122.893 121.223 0.126 0.000 2.322 52 L HA 0.603 4.944 4.340 0.001 0.000 0.269 52 L C -2.134 174.864 176.870 0.214 0.000 1.012 52 L CA -2.100 52.803 54.840 0.105 0.000 0.815 52 L CB 1.483 43.377 42.059 -0.275 0.000 1.295 52 L HN 0.443 nan 8.230 nan 0.000 0.438 53 P HA 0.096 nan 4.420 nan 0.000 0.272 53 P C -1.432 175.916 177.300 0.080 0.000 1.223 53 P CA -0.318 62.785 63.100 0.004 0.000 0.784 53 P CB 1.267 32.798 31.700 -0.280 0.000 0.923 54 K N 2.148 122.564 120.400 0.026 0.000 2.259 54 K HA 0.510 4.830 4.320 0.001 0.000 0.252 54 K C -1.820 174.757 176.600 -0.037 0.000 0.936 54 K CA -0.745 55.457 56.287 -0.143 0.000 0.810 54 K CB 1.060 33.505 32.500 -0.091 0.000 1.143 54 K HN 0.383 nan 8.250 nan 0.000 0.427 55 F N 2.396 122.179 119.950 -0.278 0.000 2.569 55 F HA 0.368 4.895 4.527 0.001 0.000 0.312 55 F C -1.269 174.445 175.800 -0.143 0.000 1.109 55 F CA -0.476 57.424 58.000 -0.167 0.000 0.919 55 F CB 1.970 40.873 39.000 -0.160 0.000 1.211 55 F HN 0.564 nan 8.300 nan 0.000 0.446 56 E N 3.561 123.360 120.200 -0.668 0.000 2.171 56 E HA 0.253 4.604 4.350 0.001 0.000 0.271 56 E C -1.702 174.511 176.600 -0.644 0.000 0.916 56 E CA -0.807 55.302 56.400 -0.485 0.000 0.774 56 E CB 1.775 31.305 29.700 -0.282 0.000 1.128 56 E HN 0.407 nan 8.360 nan 0.000 0.403 57 D N 2.856 123.069 120.400 -0.312 0.000 2.420 57 D HA 0.314 4.955 4.640 0.001 0.000 0.255 57 D C 0.649 176.888 176.300 -0.102 0.000 1.185 57 D CA 0.291 54.229 54.000 -0.103 0.000 0.904 57 D CB 0.654 41.620 40.800 0.277 0.000 1.102 57 D HN 0.627 nan 8.370 nan 0.000 0.534 58 G N 4.763 113.467 108.800 -0.160 0.000 2.596 58 G HA2 -0.330 3.630 3.960 0.001 0.000 0.304 58 G HA3 -0.330 3.630 3.960 0.001 0.000 0.304 58 G C 0.642 175.486 174.900 -0.095 0.000 1.189 58 G CA 0.597 45.625 45.100 -0.120 0.000 0.986 58 G HN 0.634 nan 8.290 nan 0.000 0.548 59 D N 0.581 120.941 120.400 -0.067 0.000 2.328 59 D HA 0.274 4.914 4.640 0.001 0.000 0.221 59 D C 0.856 177.122 176.300 -0.056 0.000 1.072 59 D CA 0.080 54.047 54.000 -0.056 0.000 0.850 59 D CB 0.314 41.090 40.800 -0.039 0.000 0.922 59 D HN 0.443 nan 8.370 nan 0.000 0.516 60 L N 1.294 122.477 121.223 -0.067 0.000 2.275 60 L HA 0.390 4.730 4.340 0.001 0.000 0.288 60 L C -0.757 176.054 176.870 -0.099 0.000 1.046 60 L CA 0.060 54.854 54.840 -0.077 0.000 0.805 60 L CB 1.814 43.815 42.059 -0.096 0.000 1.193 60 L HN -0.249 nan 8.230 nan 0.000 0.426 61 T N 6.447 120.945 114.554 -0.092 0.000 2.771 61 T HA 0.624 4.974 4.350 0.001 0.000 0.281 61 T C -0.318 174.293 174.700 -0.147 0.000 0.982 61 T CA -0.310 61.709 62.100 -0.136 0.000 0.978 61 T CB 0.811 69.611 68.868 -0.115 0.000 0.930 61 T HN 0.452 nan 8.240 nan 0.000 0.447 62 L N 2.677 123.787 121.223 -0.187 0.000 2.333 62 L HA 0.690 5.030 4.340 0.001 0.000 0.263 62 L C -1.213 175.430 176.870 -0.378 0.000 1.014 62 L CA -1.130 53.624 54.840 -0.143 0.000 0.820 62 L CB 1.849 43.900 42.059 -0.013 0.000 1.352 62 L HN 0.620 nan 8.230 nan 0.000 0.421 63 Y N -0.478 119.878 120.300 0.093 0.000 2.633 63 Y HA 0.507 5.058 4.550 0.001 0.000 0.339 63 Y C -0.731 175.235 175.900 0.111 0.000 1.045 63 Y CA -0.774 57.399 58.100 0.122 0.000 1.098 63 Y CB 1.494 40.066 38.460 0.187 0.000 1.296 63 Y HN 0.415 nan 8.280 nan 0.000 0.494 64 Q N 0.118 120.073 119.800 0.259 0.000 2.698 64 Q HA -0.131 4.209 4.340 0.001 0.000 0.196 64 Q C 0.848 176.853 176.000 0.008 0.000 1.408 64 Q CA 0.583 56.458 55.803 0.121 0.000 0.519 64 Q CB -0.881 27.924 28.738 0.113 0.000 0.672 64 Q HN 1.001 nan 8.270 nan 0.000 0.319 65 S N 1.330 117.007 115.700 -0.038 0.000 2.370 65 S HA -0.187 4.283 4.470 0.001 0.000 0.226 65 S C 1.138 175.667 174.600 -0.119 0.000 1.033 65 S CA 1.540 59.670 58.200 -0.117 0.000 1.011 65 S CB 0.034 63.166 63.200 -0.113 0.000 0.852 65 S HN 0.644 nan 8.310 nan 0.000 0.457 66 N N 2.141 120.801 118.700 -0.066 0.000 2.354 66 N HA 0.152 4.892 4.740 0.001 0.000 0.179 66 N C 1.943 177.396 175.510 -0.096 0.000 1.021 66 N CA 1.110 54.123 53.050 -0.061 0.000 0.887 66 N CB -0.552 37.930 38.487 -0.010 0.000 0.974 66 N HN 0.634 nan 8.380 nan 0.000 0.437 67 A N 1.342 124.124 122.820 -0.063 0.000 1.929 67 A HA -0.005 4.315 4.320 0.001 0.000 0.216 67 A C 2.271 179.796 177.584 -0.097 0.000 1.176 67 A CA 0.631 52.637 52.037 -0.052 0.000 0.628 67 A CB -0.467 18.540 19.000 0.012 0.000 0.816 67 A HN 0.129 nan 8.150 nan 0.000 0.444 68 I N -0.389 120.085 120.570 -0.160 0.000 2.179 68 I HA -0.267 3.904 4.170 0.001 0.000 0.242 68 I C 2.402 178.299 176.117 -0.367 0.000 1.088 68 I CA 1.157 62.267 61.300 -0.317 0.000 1.357 68 I CB -0.325 37.385 38.000 -0.483 0.000 1.051 68 I HN 0.280 nan 8.210 nan 0.000 0.409 69 L N 0.087 121.116 121.223 -0.323 0.000 2.046 69 L HA -0.216 4.125 4.340 0.001 0.000 0.208 69 L C 2.784 179.397 176.870 -0.429 0.000 1.077 69 L CA 1.458 56.117 54.840 -0.303 0.000 0.747 69 L CB -0.467 41.511 42.059 -0.135 0.000 0.896 69 L HN 0.170 nan 8.230 nan 0.000 0.432 70 R N -1.449 118.747 120.500 -0.506 0.000 2.092 70 R HA -0.190 4.151 4.340 0.001 0.000 0.231 70 R C 2.290 178.442 176.300 -0.247 0.000 1.119 70 R CA 1.279 56.982 56.100 -0.660 0.000 0.970 70 R CB -0.404 29.673 30.300 -0.372 0.000 0.864 70 R HN 0.374 nan 8.270 nan 0.000 0.440 71 H N 1.062 120.007 119.070 -0.208 0.000 2.293 71 H HA -0.069 4.488 4.556 0.001 0.000 0.300 71 H C 1.882 177.147 175.328 -0.106 0.000 1.082 71 H CA 1.770 57.752 56.048 -0.110 0.000 1.308 71 H CB -0.303 29.408 29.762 -0.085 0.000 1.375 71 H HN 0.038 nan 8.280 nan 0.000 0.495 72 L N -0.453 120.541 121.223 -0.382 0.000 2.046 72 L HA -0.106 4.235 4.340 0.001 0.000 0.208 72 L C 2.850 179.571 176.870 -0.250 0.000 1.077 72 L CA 1.165 55.774 54.840 -0.384 0.000 0.747 72 L CB -0.871 40.941 42.059 -0.412 0.000 0.896 72 L HN 0.533 nan 8.230 nan 0.000 0.432 73 G N -0.391 108.292 108.800 -0.195 0.000 2.440 73 G HA2 -0.303 3.657 3.960 0.001 0.000 0.218 73 G HA3 -0.303 3.657 3.960 0.001 0.000 0.218 73 G C 1.760 176.728 174.900 0.115 0.000 1.154 73 G CA 0.838 45.925 45.100 -0.022 0.000 0.767 73 G HN 0.235 nan 8.290 nan 0.000 0.552 74 R N 0.599 121.153 120.500 0.090 0.000 2.057 74 R HA -0.041 4.300 4.340 0.001 0.000 0.229 74 R C 3.054 179.331 176.300 -0.038 0.000 1.136 74 R CA 1.690 57.827 56.100 0.061 0.000 0.952 74 R CB -0.192 30.100 30.300 -0.012 0.000 0.848 74 R HN 0.458 nan 8.270 nan 0.000 0.430 75 S N -0.232 115.375 115.700 -0.155 0.000 2.453 75 S HA -0.020 4.451 4.470 0.001 0.000 0.231 75 S C 1.520 176.090 174.600 -0.051 0.000 1.005 75 S CA 0.657 58.787 58.200 -0.116 0.000 0.949 75 S CB 0.015 63.096 63.200 -0.200 0.000 0.774 75 S HN 0.300 nan 8.310 nan 0.000 0.510 76 L N 1.083 122.275 121.223 -0.052 0.000 2.769 76 L HA 0.411 4.752 4.340 0.001 0.000 0.240 76 L C 1.318 178.191 176.870 0.005 0.000 1.163 76 L CA 0.086 54.915 54.840 -0.019 0.000 0.962 76 L CB -0.278 41.754 42.059 -0.046 0.000 1.258 76 L HN 0.494 nan 8.230 nan 0.000 0.513 77 G N 1.207 110.021 108.800 0.024 0.000 2.272 77 G HA2 -0.249 3.712 3.960 0.001 0.000 0.280 77 G HA3 -0.249 3.712 3.960 0.001 0.000 0.280 77 G C -0.078 174.859 174.900 0.062 0.000 1.067 77 G CA -0.154 44.974 45.100 0.046 0.000 0.902 77 G HN 0.159 nan 8.290 nan 0.000 0.500 78 L N -0.353 120.931 121.223 0.101 0.000 3.141 78 L HA 0.458 4.798 4.340 0.001 0.000 0.263 78 L C 0.189 177.193 176.870 0.224 0.000 1.312 78 L CA -0.977 53.926 54.840 0.105 0.000 1.012 78 L CB -0.333 41.782 42.059 0.094 0.000 1.408 78 L HN 0.340 nan 8.230 nan 0.000 0.559 79 Y N 0.073 120.442 120.300 0.116 0.000 2.685 79 Y HA 0.574 5.125 4.550 0.001 0.000 0.257 79 Y C 0.965 176.923 175.900 0.097 0.000 1.053 79 Y CA -0.528 57.682 58.100 0.184 0.000 1.106 79 Y CB 0.577 39.124 38.460 0.146 0.000 1.193 79 Y HN 0.316 nan 8.280 nan 0.000 0.602 80 G N 1.047 109.974 108.800 0.211 0.000 2.795 80 G HA2 -0.243 3.718 3.960 0.001 0.000 0.664 80 G HA3 -0.243 3.718 3.960 0.001 0.000 0.664 80 G C 0.447 175.404 174.900 0.095 0.000 1.381 80 G CA -0.201 44.980 45.100 0.136 0.000 0.853 80 G HN 0.281 nan 8.290 nan 0.000 0.545 81 K N 0.356 120.796 120.400 0.066 0.000 2.323 81 K HA 0.118 4.439 4.320 0.001 0.000 0.197 81 K C 0.903 177.525 176.600 0.037 0.000 1.043 81 K CA 1.274 57.588 56.287 0.045 0.000 0.997 81 K CB 0.114 32.637 32.500 0.038 0.000 0.807 81 K HN 0.792 nan 8.250 nan 0.000 0.497 82 N N -2.048 116.678 118.700 0.043 0.000 3.106 82 N HA 0.018 4.758 4.740 0.001 0.000 0.253 82 N C -0.017 175.512 175.510 0.033 0.000 1.506 82 N CA -0.770 52.297 53.050 0.028 0.000 0.876 82 N CB 0.565 39.067 38.487 0.025 0.000 1.452 82 N HN -0.313 nan 8.380 nan 0.000 0.542 83 Q N -0.571 119.240 119.800 0.018 0.000 2.124 83 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 83 Q C 1.664 177.687 176.000 0.039 0.000 0.977 83 Q CA 1.426 57.239 55.803 0.017 0.000 0.850 83 Q CB -0.063 28.679 28.738 0.006 0.000 0.901 83 Q HN 0.566 nan 8.270 nan 0.000 0.429 84 R N 0.820 121.342 120.500 0.037 0.000 2.081 84 R HA -0.157 4.183 4.340 0.001 0.000 0.235 84 R C 1.759 178.094 176.300 0.057 0.000 1.131 84 R CA 1.446 57.570 56.100 0.041 0.000 0.960 84 R CB 0.100 30.418 30.300 0.030 0.000 0.856 84 R HN 0.271 nan 8.270 nan 0.000 0.436 85 E N -0.147 120.092 120.200 0.066 0.000 2.072 85 E HA -0.170 4.180 4.350 0.001 0.000 0.191 85 E C 1.973 178.656 176.600 0.139 0.000 0.985 85 E CA 1.066 57.517 56.400 0.084 0.000 0.801 85 E CB -0.107 29.643 29.700 0.082 0.000 0.750 85 E HN 0.463 nan 8.360 nan 0.000 0.452 86 A N 1.546 124.475 122.820 0.181 0.000 1.908 86 A HA -0.200 4.120 4.320 0.001 0.000 0.218 86 A C 2.381 180.138 177.584 0.288 0.000 1.181 86 A CA 1.947 54.176 52.037 0.320 0.000 0.627 86 A CB -0.670 18.414 19.000 0.140 0.000 0.818 86 A HN 0.311 nan 8.150 nan 0.000 0.445 87 A N -0.961 121.955 122.820 0.160 0.000 1.930 87 A HA -0.169 4.151 4.320 0.001 0.000 0.217 87 A C 2.113 179.762 177.584 0.109 0.000 1.175 87 A CA 1.536 53.649 52.037 0.127 0.000 0.627 87 A CB -0.534 18.511 19.000 0.076 0.000 0.815 87 A HN 0.657 nan 8.150 nan 0.000 0.443 88 Q N -0.981 118.870 119.800 0.085 0.000 2.124 88 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 88 Q C 2.155 178.180 176.000 0.042 0.000 0.977 88 Q CA 1.695 57.530 55.803 0.052 0.000 0.850 88 Q CB -0.277 28.483 28.738 0.036 0.000 0.901 88 Q HN 0.712 nan 8.270 nan 0.000 0.429 89 M N 0.363 119.994 119.600 0.051 0.000 2.132 89 M HA -0.166 4.314 4.480 0.001 0.000 0.263 89 M C 1.308 177.624 176.300 0.027 0.000 1.065 89 M CA 1.117 56.386 55.300 -0.052 0.000 1.122 89 M CB -0.040 32.494 32.600 -0.109 0.000 1.365 89 M HN 0.078 nan 8.290 nan 0.000 0.411 90 D N 0.225 120.744 120.400 0.199 0.000 2.144 90 D HA -0.179 4.462 4.640 0.001 0.000 0.199 90 D C 1.843 178.219 176.300 0.126 0.000 0.984 90 D CA 1.238 55.373 54.000 0.226 0.000 0.834 90 D CB -0.283 40.663 40.800 0.243 0.000 0.955 90 D HN 0.377 nan 8.370 nan 0.000 0.465 91 M N 0.393 120.045 119.600 0.087 0.000 2.086 91 M HA -0.177 4.303 4.480 0.001 0.000 0.261 91 M C 1.935 178.266 176.300 0.052 0.000 1.067 91 M CA 1.283 56.616 55.300 0.054 0.000 1.116 91 M CB 0.032 32.651 32.600 0.032 0.000 1.348 91 M HN -0.154 nan 8.290 nan 0.000 0.407 92 V N 1.238 121.180 119.914 0.047 0.000 2.233 92 V HA -0.318 3.802 4.120 0.001 0.000 0.247 92 V C 2.096 178.250 176.094 0.099 0.000 1.050 92 V CA 2.453 64.808 62.300 0.091 0.000 1.010 92 V CB -1.228 30.609 31.823 0.023 0.000 0.637 92 V HN 0.601 nan 8.190 nan 0.000 0.444 93 N N 0.154 118.870 118.700 0.026 0.000 2.149 93 N HA -0.188 4.552 4.740 0.001 0.000 0.188 93 N C 1.430 176.996 175.510 0.094 0.000 1.019 93 N CA 1.619 54.698 53.050 0.050 0.000 0.857 93 N CB -0.227 38.348 38.487 0.146 0.000 0.997 93 N HN 0.466 nan 8.380 nan 0.000 0.426 94 D N -0.987 119.473 120.400 0.099 0.000 2.144 94 D HA -0.043 4.597 4.640 0.001 0.000 0.199 94 D C 1.866 178.219 176.300 0.088 0.000 0.984 94 D CA 1.205 55.255 54.000 0.083 0.000 0.834 94 D CB -0.820 40.021 40.800 0.068 0.000 0.955 94 D HN 0.429 nan 8.370 nan 0.000 0.465 95 G N 0.562 109.430 108.800 0.114 0.000 2.418 95 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 95 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 95 G C 1.847 176.919 174.900 0.286 0.000 1.158 95 G CA 0.715 45.909 45.100 0.157 0.000 0.771 95 G HN 0.233 nan 8.290 nan 0.000 0.545 96 V N 0.818 120.884 119.914 0.253 0.000 2.295 96 V HA -0.165 3.955 4.120 0.001 0.000 0.246 96 V C 2.717 178.857 176.094 0.077 0.000 1.049 96 V CA 2.337 64.692 62.300 0.091 0.000 1.024 96 V CB -0.325 31.470 31.823 -0.048 0.000 0.648 96 V HN 0.452 nan 8.190 nan 0.000 0.447 97 E N 0.603 120.848 120.200 0.074 0.000 2.085 97 E HA -0.249 4.102 4.350 0.001 0.000 0.194 97 E C 1.778 178.423 176.600 0.076 0.000 0.994 97 E CA 1.790 58.231 56.400 0.068 0.000 0.801 97 E CB -0.470 29.266 29.700 0.059 0.000 0.743 97 E HN 0.593 nan 8.360 nan 0.000 0.453 98 D N -0.522 119.921 120.400 0.071 0.000 2.104 98 D HA -0.155 4.485 4.640 0.001 0.000 0.194 98 D C 1.833 178.165 176.300 0.053 0.000 0.994 98 D CA 1.004 55.034 54.000 0.050 0.000 0.830 98 D CB -0.303 40.513 40.800 0.026 0.000 0.959 98 D HN 0.225 nan 8.370 nan 0.000 0.452 99 L N 0.616 121.881 121.223 0.071 0.000 2.109 99 L HA 0.014 4.355 4.340 0.001 0.000 0.207 99 L C 2.183 179.183 176.870 0.217 0.000 1.086 99 L CA 1.346 56.239 54.840 0.089 0.000 0.760 99 L CB -0.349 41.758 42.059 0.079 0.000 0.910 99 L HN -0.140 nan 8.230 nan 0.000 0.437 100 R N -0.701 119.905 120.500 0.177 0.000 2.081 100 R HA -0.139 4.202 4.340 0.001 0.000 0.235 100 R C 2.139 178.590 176.300 0.253 0.000 1.131 100 R CA 1.435 57.661 56.100 0.210 0.000 0.960 100 R CB -0.716 29.655 30.300 0.118 0.000 0.856 100 R HN 0.515 nan 8.270 nan 0.000 0.436 101 G N 0.753 109.658 108.800 0.175 0.000 2.422 101 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 101 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 101 G C 1.234 176.242 174.900 0.180 0.000 1.146 101 G CA 0.767 45.959 45.100 0.152 0.000 0.769 101 G HN 0.321 nan 8.290 nan 0.000 0.547 102 K N -0.811 119.715 120.400 0.210 0.000 2.057 102 K HA -0.076 4.244 4.320 0.001 0.000 0.206 102 K C 2.171 178.965 176.600 0.323 0.000 1.050 102 K CA 1.197 57.646 56.287 0.270 0.000 0.935 102 K CB -0.334 32.345 32.500 0.298 0.000 0.715 102 K HN 0.434 nan 8.250 nan 0.000 0.439 103 Y N 1.382 121.823 120.300 0.235 0.000 2.145 103 Y HA -0.252 4.298 4.550 0.001 0.000 0.286 103 Y C 1.955 177.851 175.900 -0.007 0.000 1.145 103 Y CA 1.161 59.276 58.100 0.026 0.000 1.148 103 Y CB -0.310 38.213 38.460 0.105 0.000 0.981 103 Y HN -0.251 nan 8.280 nan 0.000 0.507 104 V N -0.009 120.018 119.914 0.189 0.000 2.287 104 V HA -0.370 3.751 4.120 0.001 0.000 0.248 104 V C 2.308 178.486 176.094 0.140 0.000 1.053 104 V CA 2.521 64.937 62.300 0.194 0.000 1.027 104 V CB -1.161 30.826 31.823 0.274 0.000 0.646 104 V HN 0.531 nan 8.190 nan 0.000 0.447 105 T N 0.312 114.923 114.554 0.096 0.000 2.684 105 T HA -0.218 4.132 4.350 0.001 0.000 0.267 105 T C 1.877 176.578 174.700 0.001 0.000 1.036 105 T CA 1.993 64.137 62.100 0.074 0.000 1.148 105 T CB -0.380 68.537 68.868 0.082 0.000 0.863 105 T HN 0.338 nan 8.240 nan 0.000 0.436 106 L N 1.131 122.293 121.223 -0.101 0.000 1.989 106 L HA -0.081 4.259 4.340 0.001 0.000 0.211 106 L C 2.168 178.932 176.870 -0.177 0.000 1.071 106 L CA 1.690 56.421 54.840 -0.181 0.000 0.749 106 L CB -0.673 41.116 42.059 -0.450 0.000 0.890 106 L HN 0.171 nan 8.230 nan 0.000 0.431 107 I N -1.060 119.290 120.570 -0.367 0.000 2.163 107 I HA -0.318 3.852 4.170 0.001 0.000 0.243 107 I C 2.380 178.234 176.117 -0.438 0.000 1.085 107 I CA 1.836 62.841 61.300 -0.492 0.000 1.347 107 I CB -1.226 36.253 38.000 -0.868 0.000 1.044 107 I HN 0.331 nan 8.210 nan 0.000 0.408 108 Y N 0.506 120.718 120.300 -0.145 0.000 2.503 108 Y HA -0.054 4.496 4.550 0.001 0.000 0.278 108 Y C 2.405 178.269 175.900 -0.060 0.000 1.111 108 Y CA 1.206 59.246 58.100 -0.101 0.000 1.270 108 Y CB -0.094 38.316 38.460 -0.083 0.000 1.063 108 Y HN 0.282 nan 8.280 nan 0.000 0.548 109 T N -4.705 109.902 114.554 0.088 0.000 3.004 109 T HA 0.220 4.570 4.350 0.001 0.000 0.266 109 T C 0.499 175.223 174.700 0.039 0.000 0.986 109 T CA 0.208 62.346 62.100 0.063 0.000 0.902 109 T CB -0.039 68.867 68.868 0.063 0.000 1.118 109 T HN 0.078 nan 8.240 nan 0.000 0.522 110 N N -0.129 118.589 118.700 0.030 0.000 2.471 110 N HA 0.196 4.937 4.740 0.001 0.000 0.264 110 N C -0.209 175.314 175.510 0.022 0.000 1.493 110 N CA -0.436 52.629 53.050 0.026 0.000 0.932 110 N CB -0.216 38.283 38.487 0.020 0.000 1.405 110 N HN 0.218 nan 8.380 nan 0.000 0.505 111 Y N 1.123 121.357 120.300 -0.110 0.000 2.089 111 Y HA -0.097 4.453 4.550 0.001 0.000 0.282 111 Y C 1.627 177.478 175.900 -0.083 0.000 1.139 111 Y CA 2.138 60.157 58.100 -0.134 0.000 1.123 111 Y CB 0.288 38.645 38.460 -0.171 0.000 0.980 111 Y HN 0.180 nan 8.280 nan 0.000 0.493 112 E N -0.138 120.077 120.200 0.024 0.000 2.150 112 E HA -0.144 4.207 4.350 0.001 0.000 0.193 112 E C 1.623 178.174 176.600 -0.080 0.000 0.985 112 E CA 1.702 58.072 56.400 -0.050 0.000 0.814 112 E CB -0.241 29.481 29.700 0.036 0.000 0.752 112 E HN 0.627 nan 8.360 nan 0.000 0.466 113 N N -1.170 117.502 118.700 -0.046 0.000 2.392 113 N HA 0.056 4.796 4.740 0.001 0.000 0.177 113 N C 1.380 176.867 175.510 -0.039 0.000 1.066 113 N CA 0.650 53.679 53.050 -0.035 0.000 0.895 113 N CB 0.591 39.073 38.487 -0.008 0.000 0.988 113 N HN 0.158 nan 8.380 nan 0.000 0.457 114 G N 0.277 109.043 108.800 -0.056 0.000 3.044 114 G HA2 -0.029 3.931 3.960 0.001 0.000 0.223 114 G HA3 -0.029 3.931 3.960 0.001 0.000 0.223 114 G C 1.184 176.063 174.900 -0.035 0.000 1.123 114 G CA -0.189 44.899 45.100 -0.020 0.000 0.765 114 G HN 0.074 nan 8.290 nan 0.000 0.546 115 K N 1.170 121.472 120.400 -0.163 0.000 2.032 115 K HA -0.140 4.180 4.320 0.001 0.000 0.209 115 K C 2.225 178.815 176.600 -0.017 0.000 1.048 115 K CA 1.405 57.579 56.287 -0.188 0.000 0.927 115 K CB -0.233 31.992 32.500 -0.458 0.000 0.712 115 K HN 0.261 nan 8.250 nan 0.000 0.441 116 N N 0.943 119.623 118.700 -0.033 0.000 2.104 116 N HA -0.193 4.547 4.740 0.001 0.000 0.190 116 N C 1.121 176.661 175.510 0.050 0.000 1.024 116 N CA 1.830 54.886 53.050 0.009 0.000 0.853 116 N CB -0.206 38.275 38.487 -0.010 0.000 1.008 116 N HN 0.221 nan 8.380 nan 0.000 0.424 117 D N -0.349 120.084 120.400 0.055 0.000 2.117 117 D HA -0.157 4.483 4.640 0.001 0.000 0.197 117 D C 1.681 178.049 176.300 0.113 0.000 0.987 117 D CA 0.735 54.777 54.000 0.070 0.000 0.829 117 D CB -0.579 40.261 40.800 0.066 0.000 0.961 117 D HN 0.405 nan 8.370 nan 0.000 0.460 118 Y N 1.412 121.732 120.300 0.034 0.000 2.145 118 Y HA -0.219 4.331 4.550 0.001 0.000 0.286 118 Y C 2.254 178.215 175.900 0.103 0.000 1.145 118 Y CA 1.215 59.364 58.100 0.082 0.000 1.148 118 Y CB -0.294 38.210 38.460 0.073 0.000 0.981 118 Y HN -0.214 nan 8.280 nan 0.000 0.507 119 V N 0.747 120.825 119.914 0.272 0.000 2.407 119 V HA -0.302 3.819 4.120 0.001 0.000 0.248 119 V C 2.374 178.514 176.094 0.076 0.000 1.055 119 V CA 2.245 64.658 62.300 0.188 0.000 1.049 119 V CB -0.641 31.285 31.823 0.172 0.000 0.662 119 V HN 0.338 nan 8.190 nan 0.000 0.455 120 K N 0.204 120.633 120.400 0.049 0.000 2.097 120 K HA -0.156 4.164 4.320 0.001 0.000 0.206 120 K C 2.027 178.611 176.600 -0.028 0.000 1.049 120 K CA 1.578 57.874 56.287 0.015 0.000 0.933 120 K CB -0.246 32.262 32.500 0.013 0.000 0.717 120 K HN 0.467 nan 8.250 nan 0.000 0.442 121 A N 0.486 123.267 122.820 -0.065 0.000 2.123 121 A HA -0.013 4.307 4.320 0.001 0.000 0.214 121 A C 1.819 179.265 177.584 -0.229 0.000 1.152 121 A CA 0.362 52.308 52.037 -0.152 0.000 0.728 121 A CB -0.265 18.658 19.000 -0.129 0.000 0.814 121 A HN 0.316 nan 8.150 nan 0.000 0.464 122 L N 0.575 121.707 121.223 -0.151 0.000 2.042 122 L HA -0.056 4.284 4.340 0.001 0.000 0.210 122 L C -0.775 176.053 176.870 -0.070 0.000 1.076 122 L CA 2.254 57.028 54.840 -0.110 0.000 0.749 122 L CB -1.105 40.941 42.059 -0.022 0.000 0.893 122 L HN 0.144 nan 8.230 nan 0.000 0.432 123 P HA -0.141 nan 4.420 nan 0.000 0.216 123 P C 1.562 178.885 177.300 0.038 0.000 1.153 123 P CA 1.842 65.038 63.100 0.161 0.000 0.858 123 P CB -0.359 31.491 31.700 0.251 0.000 0.789 124 G N -1.583 107.153 108.800 -0.108 0.000 2.448 124 G HA2 -0.243 3.717 3.960 0.001 0.000 0.219 124 G HA3 -0.243 3.717 3.960 0.001 0.000 0.219 124 G C 1.077 175.824 174.900 -0.255 0.000 1.127 124 G CA 0.769 45.749 45.100 -0.199 0.000 0.766 124 G HN 0.400 nan 8.290 nan 0.000 0.552 125 H N -0.797 118.207 119.070 -0.110 0.000 2.544 125 H HA 0.295 4.852 4.556 0.001 0.000 0.269 125 H C 2.296 177.543 175.328 -0.136 0.000 0.970 125 H CA -0.002 55.971 56.048 -0.126 0.000 1.219 125 H CB 0.309 29.997 29.762 -0.124 0.000 1.421 125 H HN 0.238 nan 8.280 nan 0.000 0.555 126 L N -0.016 121.128 121.223 -0.133 0.000 2.354 126 L HA -0.000 4.340 4.340 0.001 0.000 0.212 126 L C 2.236 178.892 176.870 -0.358 0.000 1.091 126 L CA 0.310 54.998 54.840 -0.253 0.000 0.828 126 L CB 0.040 41.694 42.059 -0.675 0.000 0.973 126 L HN 0.053 nan 8.230 nan 0.000 0.461 127 K N 1.176 121.403 120.400 -0.289 0.000 2.160 127 K HA -0.159 4.162 4.320 0.001 0.000 0.206 127 K C -0.760 175.761 176.600 -0.132 0.000 1.047 127 K CA 1.557 57.805 56.287 -0.065 0.000 0.930 127 K CB -1.068 31.480 32.500 0.079 0.000 0.720 127 K HN 0.120 nan 8.250 nan 0.000 0.450 128 P HA -0.112 nan 4.420 nan 0.000 0.216 128 P C 0.749 177.804 177.300 -0.408 0.000 1.150 128 P CA 1.232 64.089 63.100 -0.405 0.000 0.837 128 P CB -0.037 31.282 31.700 -0.634 0.000 0.786 129 F N -0.385 119.468 119.950 -0.160 0.000 2.206 129 F HA -0.051 4.477 4.527 0.001 0.000 0.298 129 F C 2.465 178.151 175.800 -0.190 0.000 1.090 129 F CA 0.991 58.873 58.000 -0.196 0.000 1.323 129 F CB -1.191 37.661 39.000 -0.246 0.000 1.028 129 F HN -0.064 nan 8.300 nan 0.000 0.492 130 E N 0.322 120.530 120.200 0.014 0.000 2.051 130 E HA -0.163 4.187 4.350 0.001 0.000 0.192 130 E C 2.071 178.678 176.600 0.011 0.000 0.991 130 E CA 2.130 58.552 56.400 0.038 0.000 0.799 130 E CB -0.402 29.407 29.700 0.182 0.000 0.748 130 E HN 0.232 nan 8.360 nan 0.000 0.449 131 T N 0.933 115.480 114.554 -0.011 0.000 2.708 131 T HA -0.141 4.209 4.350 0.001 0.000 0.266 131 T C 1.842 176.518 174.700 -0.040 0.000 1.037 131 T CA 1.431 63.515 62.100 -0.027 0.000 1.146 131 T CB -0.317 68.522 68.868 -0.049 0.000 0.865 131 T HN 0.124 nan 8.240 nan 0.000 0.435 132 L N 0.329 121.518 121.223 -0.057 0.000 2.012 132 L HA -0.091 4.250 4.340 0.001 0.000 0.210 132 L C 2.544 179.386 176.870 -0.046 0.000 1.073 132 L CA 1.244 56.055 54.840 -0.048 0.000 0.748 132 L CB -0.636 41.401 42.059 -0.037 0.000 0.891 132 L HN 0.244 nan 8.230 nan 0.000 0.431 133 L N -0.455 120.729 121.223 -0.065 0.000 2.083 133 L HA -0.197 4.143 4.340 0.001 0.000 0.209 133 L C 2.884 179.731 176.870 -0.039 0.000 1.083 133 L CA 1.538 56.332 54.840 -0.077 0.000 0.752 133 L CB -0.528 41.459 42.059 -0.120 0.000 0.899 133 L HN 0.420 nan 8.230 nan 0.000 0.433 134 S N -0.959 114.726 115.700 -0.025 0.000 2.402 134 S HA -0.235 4.235 4.470 0.001 0.000 0.229 134 S C 1.812 176.403 174.600 -0.015 0.000 1.021 134 S CA 0.887 59.079 58.200 -0.014 0.000 0.974 134 S CB -0.336 62.860 63.200 -0.006 0.000 0.800 134 S HN 0.492 nan 8.310 nan 0.000 0.484 135 Q N 1.164 120.953 119.800 -0.018 0.000 2.297 135 Q HA 0.122 4.463 4.340 0.001 0.000 0.204 135 Q C 0.706 176.700 176.000 -0.010 0.000 0.962 135 Q CA 0.506 56.301 55.803 -0.014 0.000 0.879 135 Q CB -0.162 28.566 28.738 -0.017 0.000 0.947 135 Q HN 0.690 nan 8.270 nan 0.000 0.462 136 N N 0.925 119.618 118.700 -0.012 0.000 2.801 136 N HA 0.033 4.773 4.740 0.001 0.000 0.235 136 N C -0.940 174.566 175.510 -0.008 0.000 1.069 136 N CA 0.009 53.056 53.050 -0.003 0.000 0.946 136 N CB 0.224 38.712 38.487 0.002 0.000 1.212 136 N HN 0.080 nan 8.380 nan 0.000 0.509 137 Q N 1.513 121.310 119.800 -0.005 0.000 2.475 137 Q HA -0.192 4.149 4.340 0.001 0.000 0.280 137 Q C 0.668 176.658 176.000 -0.016 0.000 1.234 137 Q CA 0.599 56.397 55.803 -0.009 0.000 0.873 137 Q CB -1.647 27.084 28.738 -0.011 0.000 1.256 137 Q HN 0.984 nan 8.270 nan 0.000 0.475 138 G N -1.551 107.240 108.800 -0.014 0.000 2.225 138 G HA2 -0.130 3.831 3.960 0.001 0.000 0.267 138 G HA3 -0.130 3.831 3.960 0.001 0.000 0.267 138 G C 0.769 175.659 174.900 -0.018 0.000 1.024 138 G CA 0.846 45.937 45.100 -0.014 0.000 0.784 138 G HN 1.650 nan 8.290 nan 0.000 0.507 139 G N -0.392 108.394 108.800 -0.023 0.000 2.143 139 G HA2 -0.248 3.713 3.960 0.001 0.000 0.249 139 G HA3 -0.248 3.713 3.960 0.001 0.000 0.249 139 G C 1.037 175.919 174.900 -0.030 0.000 0.981 139 G CA 1.332 46.416 45.100 -0.026 0.000 0.665 139 G HN 1.803 nan 8.290 nan 0.000 0.528 140 K N -0.588 119.783 120.400 -0.049 0.000 2.404 140 K HA 0.712 5.033 4.320 0.001 0.000 0.194 140 K C 1.482 177.987 176.600 -0.158 0.000 1.023 140 K CA 0.849 57.090 56.287 -0.077 0.000 1.094 140 K CB 0.438 32.901 32.500 -0.062 0.000 0.841 140 K HN 0.726 nan 8.250 nan 0.000 0.523 141 A N 0.986 123.698 122.820 -0.180 0.000 3.411 141 A HA 0.621 4.942 4.320 0.001 0.000 0.197 141 A C -0.422 176.835 177.584 -0.546 0.000 1.630 141 A CA -0.598 51.220 52.037 -0.365 0.000 1.807 141 A CB -0.121 18.806 19.000 -0.121 0.000 1.519 141 A HN 0.108 nan 8.150 nan 0.000 0.502 142 F N -2.079 117.905 119.950 0.056 0.000 2.629 142 F HA 0.510 5.037 4.527 0.001 0.000 0.386 142 F C 1.210 177.050 175.800 0.067 0.000 1.135 142 F CA -0.358 57.702 58.000 0.100 0.000 1.116 142 F CB 0.568 39.571 39.000 0.005 0.000 1.426 142 F HN 0.316 nan 8.300 nan 0.000 0.501 143 I N 0.103 120.822 120.570 0.248 0.000 2.500 143 I HA 0.079 4.250 4.170 0.001 0.000 0.252 143 I C -0.124 176.008 176.117 0.025 0.000 1.142 143 I CA 1.097 62.409 61.300 0.019 0.000 1.451 143 I CB 0.095 38.060 38.000 -0.059 0.000 1.093 143 I HN 0.050 nan 8.210 nan 0.000 0.430 144 V N 1.018 120.964 119.914 0.054 0.000 2.623 144 V HA 0.748 4.869 4.120 0.001 0.000 0.304 144 V C 0.280 176.419 176.094 0.076 0.000 1.054 144 V CA -0.346 61.977 62.300 0.037 0.000 0.882 144 V CB 0.613 32.435 31.823 -0.002 0.000 1.002 144 V HN 0.562 nan 8.190 nan 0.000 0.424 145 G N 4.917 113.763 108.800 0.077 0.000 2.645 145 G HA2 -0.193 3.767 3.960 0.001 0.000 0.239 145 G HA3 -0.193 3.767 3.960 0.001 0.000 0.239 145 G C -0.006 174.988 174.900 0.157 0.000 1.331 145 G CA 0.569 45.723 45.100 0.090 0.000 0.890 145 G HN 1.250 nan 8.290 nan 0.000 0.572 146 D N -0.778 119.719 120.400 0.162 0.000 2.433 146 D HA 0.315 4.956 4.640 0.001 0.000 0.211 146 D C 0.815 177.319 176.300 0.340 0.000 1.114 146 D CA 0.452 54.598 54.000 0.244 0.000 0.837 146 D CB 0.308 41.189 40.800 0.135 0.000 0.984 146 D HN 0.682 nan 8.370 nan 0.000 0.505 147 Q N 0.319 120.195 119.800 0.127 0.000 2.345 147 Q HA 0.410 4.751 4.340 0.001 0.000 0.268 147 Q C -0.599 174.961 176.000 -0.734 0.000 1.054 147 Q CA -1.133 54.557 55.803 -0.189 0.000 0.835 147 Q CB 2.918 31.588 28.738 -0.114 0.000 1.339 147 Q HN 0.228 nan 8.270 nan 0.000 0.447 148 I N 1.494 121.224 120.570 -1.399 0.000 2.892 148 I HA 0.031 4.202 4.170 0.001 0.000 0.287 148 I C -0.186 175.632 176.117 -0.499 0.000 1.205 148 I CA 0.670 61.208 61.300 -1.271 0.000 1.409 148 I CB 0.516 37.847 38.000 -1.115 0.000 1.367 148 I HN 0.818 nan 8.210 nan 0.000 0.597 149 S N 4.778 120.256 115.700 -0.369 0.000 2.697 149 S HA 0.335 4.806 4.470 0.001 0.000 0.289 149 S C 0.497 175.016 174.600 -0.137 0.000 1.149 149 S CA -0.564 57.514 58.200 -0.204 0.000 0.850 149 S CB 1.027 64.056 63.200 -0.285 0.000 1.151 149 S HN 0.673 nan 8.310 nan 0.000 0.491 150 F N 0.387 120.289 119.950 -0.080 0.000 2.202 150 F HA 0.146 4.674 4.527 0.001 0.000 0.301 150 F C 2.186 177.968 175.800 -0.029 0.000 1.082 150 F CA 1.048 59.027 58.000 -0.035 0.000 1.313 150 F CB -1.110 37.750 39.000 -0.234 0.000 1.024 150 F HN 0.645 nan 8.300 nan 0.000 0.495 151 A N 0.579 122.724 122.820 -1.125 0.000 2.015 151 A HA -0.138 4.183 4.320 0.001 0.000 0.219 151 A C 2.009 179.401 177.584 -0.320 0.000 1.163 151 A CA 1.608 53.211 52.037 -0.724 0.000 0.646 151 A CB -0.946 17.584 19.000 -0.783 0.000 0.806 151 A HN 0.506 nan 8.150 nan 0.000 0.448 152 D N -1.086 119.141 120.400 -0.288 0.000 2.117 152 D HA -0.160 4.481 4.640 0.001 0.000 0.197 152 D C 1.574 177.733 176.300 -0.236 0.000 0.987 152 D CA 1.449 55.332 54.000 -0.194 0.000 0.829 152 D CB -0.237 40.376 40.800 -0.313 0.000 0.961 152 D HN 0.624 nan 8.370 nan 0.000 0.460 153 Y N 1.284 121.504 120.300 -0.133 0.000 2.242 153 Y HA -0.100 4.450 4.550 0.001 0.000 0.291 153 Y C 2.249 178.083 175.900 -0.109 0.000 1.137 153 Y CA 0.822 58.847 58.100 -0.125 0.000 1.181 153 Y CB -0.595 37.774 38.460 -0.153 0.000 0.989 153 Y HN 0.012 nan 8.280 nan 0.000 0.527 154 N N -0.043 118.678 118.700 0.034 0.000 2.106 154 N HA -0.177 4.563 4.740 0.001 0.000 0.188 154 N C 1.865 177.330 175.510 -0.074 0.000 1.029 154 N CA 0.772 53.809 53.050 -0.021 0.000 0.848 154 N CB -0.165 38.307 38.487 -0.025 0.000 1.007 154 N HN 0.201 nan 8.380 nan 0.000 0.423 155 L N 1.273 122.424 121.223 -0.121 0.000 2.083 155 L HA -0.078 4.263 4.340 0.001 0.000 0.209 155 L C 2.084 178.908 176.870 -0.075 0.000 1.083 155 L CA 1.158 55.883 54.840 -0.192 0.000 0.752 155 L CB -0.783 41.132 42.059 -0.240 0.000 0.899 155 L HN 0.234 nan 8.230 nan 0.000 0.433 156 L N -0.170 121.050 121.223 -0.004 0.000 1.994 156 L HA -0.238 4.102 4.340 0.001 0.000 0.208 156 L C 2.188 179.058 176.870 -0.000 0.000 1.071 156 L CA 2.350 57.188 54.840 -0.003 0.000 0.745 156 L CB -1.026 40.989 42.059 -0.073 0.000 0.892 156 L HN 0.495 nan 8.230 nan 0.000 0.431 157 D N -1.088 119.316 120.400 0.006 0.000 2.104 157 D HA -0.267 4.374 4.640 0.001 0.000 0.194 157 D C 2.193 178.485 176.300 -0.013 0.000 0.994 157 D CA 1.641 55.652 54.000 0.019 0.000 0.830 157 D CB -0.188 40.626 40.800 0.023 0.000 0.959 157 D HN 0.313 nan 8.370 nan 0.000 0.452 158 L N 0.083 121.279 121.223 -0.044 0.000 2.012 158 L HA -0.128 4.213 4.340 0.001 0.000 0.210 158 L C 2.179 179.076 176.870 0.045 0.000 1.073 158 L CA 1.576 56.394 54.840 -0.037 0.000 0.748 158 L CB -0.440 41.552 42.059 -0.111 0.000 0.891 158 L HN 0.208 nan 8.230 nan 0.000 0.431 159 L N -1.430 119.781 121.223 -0.020 0.000 2.093 159 L HA -0.214 4.126 4.340 0.001 0.000 0.208 159 L C 2.466 179.378 176.870 0.071 0.000 1.085 159 L CA 1.059 55.908 54.840 0.015 0.000 0.755 159 L CB -0.597 41.458 42.059 -0.007 0.000 0.904 159 L HN 0.307 nan 8.230 nan 0.000 0.435 160 L N 0.179 121.432 121.223 0.050 0.000 2.056 160 L HA -0.188 4.152 4.340 0.001 0.000 0.207 160 L C 2.573 179.472 176.870 0.049 0.000 1.078 160 L CA 1.326 56.201 54.840 0.058 0.000 0.749 160 L CB -0.498 41.600 42.059 0.066 0.000 0.901 160 L HN 0.346 nan 8.230 nan 0.000 0.433 161 I N -3.285 117.281 120.570 -0.007 0.000 2.439 161 I HA -0.207 3.964 4.170 0.001 0.000 0.251 161 I C 2.156 178.218 176.117 -0.092 0.000 1.139 161 I CA 1.400 62.646 61.300 -0.089 0.000 1.438 161 I CB -0.614 37.214 38.000 -0.285 0.000 1.085 161 I HN 0.179 nan 8.210 nan 0.000 0.427 162 H N 1.051 120.102 119.070 -0.032 0.000 2.462 162 H HA 0.009 4.565 4.556 0.001 0.000 0.292 162 H C 2.154 177.542 175.328 0.100 0.000 1.049 162 H CA 1.300 57.394 56.048 0.077 0.000 1.334 162 H CB -0.005 29.803 29.762 0.077 0.000 1.404 162 H HN 0.477 nan 8.280 nan 0.000 0.544 163 Q N -0.239 119.662 119.800 0.169 0.000 2.297 163 Q HA -0.072 4.268 4.340 0.001 0.000 0.204 163 Q C 2.043 178.107 176.000 0.107 0.000 0.962 163 Q CA 0.961 56.842 55.803 0.130 0.000 0.879 163 Q CB 0.348 29.147 28.738 0.101 0.000 0.947 163 Q HN 0.329 nan 8.270 nan 0.000 0.462 164 V N 0.592 120.561 119.914 0.091 0.000 2.323 164 V HA -0.220 3.900 4.120 0.001 0.000 0.244 164 V C 2.071 178.224 176.094 0.100 0.000 1.041 164 V CA 1.158 63.505 62.300 0.079 0.000 1.025 164 V CB -0.399 31.459 31.823 0.059 0.000 0.656 164 V HN 0.288 nan 8.190 nan 0.000 0.451 165 L N 0.584 121.881 121.223 0.123 0.000 2.012 165 L HA 0.043 4.383 4.340 0.001 0.000 0.210 165 L C 1.273 178.233 176.870 0.150 0.000 1.073 165 L CA 2.257 57.188 54.840 0.152 0.000 0.748 165 L CB -0.360 41.806 42.059 0.179 0.000 0.891 165 L HN 0.277 nan 8.230 nan 0.000 0.431 166 A N -0.701 122.221 122.820 0.170 0.000 2.943 166 A HA 0.592 4.912 4.320 0.001 0.000 0.327 166 A C -2.558 175.107 177.584 0.136 0.000 1.141 166 A CA -1.181 50.951 52.037 0.158 0.000 0.773 166 A CB -0.113 19.011 19.000 0.207 0.000 1.143 166 A HN 0.079 nan 8.150 nan 0.000 0.463 167 P HA 0.310 nan 4.420 nan 0.000 0.264 167 P C 1.169 178.522 177.300 0.088 0.000 1.193 167 P CA 1.959 65.112 63.100 0.089 0.000 0.763 167 P CB 0.874 32.616 31.700 0.070 0.000 0.810 168 G N 2.426 111.280 108.800 0.091 0.000 2.175 168 G HA2 -0.357 3.604 3.960 0.001 0.000 0.244 168 G HA3 -0.357 3.604 3.960 0.001 0.000 0.244 168 G C 1.115 176.085 174.900 0.116 0.000 0.982 168 G CA 0.161 45.313 45.100 0.087 0.000 0.641 168 G HN 0.676 nan 8.290 nan 0.000 0.527 169 C N -0.355 119.032 119.300 0.145 0.000 2.419 169 C HA 0.393 4.853 4.460 0.001 0.000 0.283 169 C C 2.379 177.528 174.990 0.266 0.000 1.373 169 C CA 1.112 60.243 59.018 0.189 0.000 1.781 169 C CB -1.173 26.680 27.740 0.189 0.000 1.886 169 C HN 0.438 nan 8.230 nan 0.000 0.520 170 L N 0.922 122.281 121.223 0.226 0.000 2.592 170 L HA 0.094 4.434 4.340 0.001 0.000 0.227 170 L C 1.840 178.851 176.870 0.235 0.000 1.127 170 L CA 0.309 55.331 54.840 0.304 0.000 0.884 170 L CB -0.612 41.563 42.059 0.194 0.000 1.065 170 L HN 0.203 nan 8.230 nan 0.000 0.457 171 D N 1.255 121.735 120.400 0.133 0.000 2.149 171 D HA -0.223 4.418 4.640 0.001 0.000 0.194 171 D C 1.316 177.589 176.300 -0.045 0.000 1.001 171 D CA 1.576 55.601 54.000 0.043 0.000 0.849 171 D CB -0.130 40.683 40.800 0.022 0.000 0.939 171 D HN 0.364 nan 8.370 nan 0.000 0.449 172 N N -1.291 117.304 118.700 -0.175 0.000 2.314 172 N HA 0.080 4.821 4.740 0.001 0.000 0.200 172 N C -0.615 174.456 175.510 -0.732 0.000 1.135 172 N CA -0.147 52.640 53.050 -0.439 0.000 0.835 172 N CB 0.297 38.457 38.487 -0.544 0.000 0.989 172 N HN 0.001 nan 8.380 nan 0.000 0.478 173 F N 0.491 120.446 119.950 0.008 0.000 2.453 173 F HA 0.344 4.872 4.527 0.001 0.000 0.358 173 F C -1.613 174.192 175.800 0.009 0.000 1.129 173 F CA -2.296 55.708 58.000 0.007 0.000 1.200 173 F CB 1.452 40.460 39.000 0.013 0.000 1.431 173 F HN -0.071 nan 8.300 nan 0.000 0.503 174 P HA -0.165 nan 4.420 nan 0.000 0.217 174 P C 1.569 178.915 177.300 0.078 0.000 1.150 174 P CA 1.485 64.621 63.100 0.060 0.000 0.832 174 P CB 0.584 32.293 31.700 0.015 0.000 0.787 175 L N -1.253 120.020 121.223 0.083 0.000 2.109 175 L HA -0.071 4.269 4.340 0.001 0.000 0.207 175 L C 2.871 179.793 176.870 0.086 0.000 1.086 175 L CA 0.972 55.850 54.840 0.064 0.000 0.760 175 L CB -0.880 41.200 42.059 0.034 0.000 0.910 175 L HN -0.108 nan 8.230 nan 0.000 0.437 176 L N -0.909 120.375 121.223 0.102 0.000 2.093 176 L HA -0.144 4.196 4.340 0.001 0.000 0.208 176 L C 2.741 179.705 176.870 0.157 0.000 1.085 176 L CA 0.850 55.746 54.840 0.093 0.000 0.755 176 L CB -0.425 41.660 42.059 0.044 0.000 0.904 176 L HN 0.195 nan 8.230 nan 0.000 0.435 177 S N 0.246 116.032 115.700 0.142 0.000 2.359 177 S HA -0.219 4.251 4.470 0.001 0.000 0.224 177 S C 2.193 176.849 174.600 0.093 0.000 1.035 177 S CA 1.383 59.651 58.200 0.113 0.000 1.018 177 S CB -0.350 62.906 63.200 0.094 0.000 0.876 177 S HN 0.514 nan 8.310 nan 0.000 0.448 178 A N 0.492 123.365 122.820 0.089 0.000 1.898 178 A HA -0.090 4.230 4.320 0.001 0.000 0.216 178 A C 1.948 179.576 177.584 0.072 0.000 1.181 178 A CA 1.513 53.586 52.037 0.061 0.000 0.620 178 A CB -0.966 18.061 19.000 0.046 0.000 0.819 178 A HN 0.576 nan 8.150 nan 0.000 0.442 179 Y N 0.711 120.989 120.300 -0.037 0.000 2.128 179 Y HA -0.224 4.326 4.550 0.001 0.000 0.284 179 Y C 2.334 178.205 175.900 -0.049 0.000 1.154 179 Y CA 2.161 60.225 58.100 -0.060 0.000 1.149 179 Y CB -0.434 37.992 38.460 -0.057 0.000 0.976 179 Y HN 0.063 nan 8.280 nan 0.000 0.505 180 V N 0.567 120.520 119.914 0.064 0.000 2.295 180 V HA -0.354 3.767 4.120 0.001 0.000 0.246 180 V C 2.701 178.752 176.094 -0.072 0.000 1.049 180 V CA 1.895 64.172 62.300 -0.037 0.000 1.024 180 V CB -1.631 30.225 31.823 0.055 0.000 0.648 180 V HN 0.602 nan 8.190 nan 0.000 0.447 181 A N -0.106 122.699 122.820 -0.026 0.000 1.883 181 A HA -0.285 4.035 4.320 0.001 0.000 0.217 181 A C 2.393 179.941 177.584 -0.060 0.000 1.186 181 A CA 2.282 54.302 52.037 -0.028 0.000 0.624 181 A CB -0.567 18.430 19.000 -0.005 0.000 0.822 181 A HN 0.505 nan 8.150 nan 0.000 0.444 182 R N -1.046 119.398 120.500 -0.092 0.000 2.062 182 R HA -0.078 4.262 4.340 0.001 0.000 0.231 182 R C 1.905 178.120 176.300 -0.143 0.000 1.136 182 R CA 1.544 57.575 56.100 -0.115 0.000 0.948 182 R CB -0.382 29.833 30.300 -0.142 0.000 0.845 182 R HN 0.384 nan 8.270 nan 0.000 0.430 183 L N 0.416 121.494 121.223 -0.242 0.000 2.093 183 L HA -0.066 4.274 4.340 0.001 0.000 0.208 183 L C 2.334 179.131 176.870 -0.122 0.000 1.085 183 L CA 1.553 56.260 54.840 -0.222 0.000 0.755 183 L CB -0.462 41.345 42.059 -0.420 0.000 0.904 183 L HN 0.117 nan 8.230 nan 0.000 0.435 184 S N -0.545 115.093 115.700 -0.102 0.000 2.419 184 S HA -0.143 4.327 4.470 0.001 0.000 0.233 184 S C 2.035 176.624 174.600 -0.019 0.000 1.016 184 S CA 1.020 59.195 58.200 -0.042 0.000 0.974 184 S CB -0.350 62.833 63.200 -0.029 0.000 0.786 184 S HN 0.494 nan 8.310 nan 0.000 0.492 185 A N 1.158 123.961 122.820 -0.028 0.000 2.167 185 A HA 0.128 4.448 4.320 0.001 0.000 0.214 185 A C 0.969 178.553 177.584 0.001 0.000 1.151 185 A CA 0.021 52.051 52.037 -0.011 0.000 0.735 185 A CB -0.148 18.842 19.000 -0.017 0.000 0.802 185 A HN 0.349 nan 8.150 nan 0.000 0.467 186 R N 0.803 121.304 120.500 0.002 0.000 2.502 186 R HA 0.050 4.390 4.340 0.001 0.000 0.292 186 R C -1.483 174.839 176.300 0.037 0.000 0.998 186 R CA -0.754 55.360 56.100 0.023 0.000 1.056 186 R CB 0.371 30.691 30.300 0.033 0.000 0.939 186 R HN 0.274 nan 8.270 nan 0.000 0.411 187 P HA -0.206 nan 4.420 nan 0.000 0.216 187 P C 0.256 177.591 177.300 0.058 0.000 1.150 187 P CA 1.533 64.658 63.100 0.042 0.000 0.837 187 P CB 0.230 31.951 31.700 0.036 0.000 0.786 188 K N -0.838 119.604 120.400 0.069 0.000 2.228 188 K HA 0.040 4.361 4.320 0.001 0.000 0.202 188 K C 2.285 178.959 176.600 0.124 0.000 1.051 188 K CA 0.705 57.047 56.287 0.091 0.000 0.960 188 K CB -0.272 32.278 32.500 0.083 0.000 0.743 188 K HN 0.172 nan 8.250 nan 0.000 0.458 189 I N 0.925 121.561 120.570 0.110 0.000 2.233 189 I HA -0.238 3.933 4.170 0.001 0.000 0.243 189 I C 2.414 178.605 176.117 0.123 0.000 1.093 189 I CA 0.981 62.362 61.300 0.136 0.000 1.380 189 I CB -0.148 37.909 38.000 0.094 0.000 1.067 189 I HN 0.095 nan 8.210 nan 0.000 0.413 190 K N 1.260 121.702 120.400 0.070 0.000 2.059 190 K HA -0.264 4.056 4.320 0.001 0.000 0.212 190 K C 2.153 178.778 176.600 0.041 0.000 1.050 190 K CA 1.905 58.217 56.287 0.042 0.000 0.927 190 K CB -0.148 32.370 32.500 0.031 0.000 0.714 190 K HN 0.335 nan 8.250 nan 0.000 0.447 191 A N 0.332 123.193 122.820 0.068 0.000 1.898 191 A HA -0.162 4.158 4.320 0.001 0.000 0.216 191 A C 1.992 179.620 177.584 0.074 0.000 1.181 191 A CA 1.367 53.444 52.037 0.066 0.000 0.620 191 A CB -0.740 18.311 19.000 0.084 0.000 0.819 191 A HN 0.505 nan 8.150 nan 0.000 0.442 192 F N 0.605 120.553 119.950 -0.004 0.000 2.146 192 F HA -0.059 4.469 4.527 0.001 0.000 0.298 192 F C 1.791 177.523 175.800 -0.113 0.000 1.096 192 F CA 1.463 59.456 58.000 -0.012 0.000 1.275 192 F CB -0.224 38.781 39.000 0.009 0.000 1.008 192 F HN 0.114 nan 8.300 nan 0.000 0.480 193 L N -0.041 121.023 121.223 -0.267 0.000 2.275 193 L HA -0.126 4.215 4.340 0.001 0.000 0.215 193 L C 2.012 178.770 176.870 -0.186 0.000 1.119 193 L CA 1.264 55.838 54.840 -0.445 0.000 0.790 193 L CB -0.750 41.199 42.059 -0.182 0.000 0.919 193 L HN 0.296 nan 8.230 nan 0.000 0.443 194 S N -2.070 113.565 115.700 -0.108 0.000 2.557 194 S HA 0.073 4.543 4.470 0.001 0.000 0.223 194 S C 0.836 175.406 174.600 -0.051 0.000 0.969 194 S CA -0.406 57.770 58.200 -0.041 0.000 0.927 194 S CB -0.176 63.015 63.200 -0.015 0.000 0.806 194 S HN 0.345 nan 8.310 nan 0.000 0.489 195 S N 2.469 118.101 115.700 -0.114 0.000 2.564 195 S HA 0.304 4.774 4.470 0.001 0.000 0.278 195 S C -1.384 173.182 174.600 -0.056 0.000 1.333 195 S CA -1.029 57.121 58.200 -0.083 0.000 1.048 195 S CB 0.794 63.927 63.200 -0.111 0.000 0.900 195 S HN 0.129 nan 8.310 nan 0.000 0.505 196 P HA -0.096 nan 4.420 nan 0.000 0.220 196 P C 0.795 178.082 177.300 -0.021 0.000 1.148 196 P CA 1.096 64.183 63.100 -0.022 0.000 0.803 196 P CB 0.087 31.779 31.700 -0.014 0.000 0.782 197 E N -0.690 119.502 120.200 -0.013 0.000 2.058 197 E HA -0.211 4.139 4.350 0.001 0.000 0.194 197 E C 2.200 178.810 176.600 0.016 0.000 0.997 197 E CA 1.373 57.786 56.400 0.022 0.000 0.801 197 E CB -1.268 28.472 29.700 0.066 0.000 0.746 197 E HN 0.469 nan 8.360 nan 0.000 0.450 198 H N -0.222 118.732 119.070 -0.192 0.000 2.307 198 H HA 0.006 4.562 4.556 0.001 0.000 0.303 198 H C 1.864 177.116 175.328 -0.127 0.000 1.073 198 H CA 1.599 57.499 56.048 -0.247 0.000 1.338 198 H CB -0.197 29.167 29.762 -0.664 0.000 1.389 198 H HN 0.006 nan 8.280 nan 0.000 0.503 199 V N 0.915 120.755 119.914 -0.124 0.000 2.407 199 V HA -0.241 3.880 4.120 0.001 0.000 0.248 199 V C 1.459 177.474 176.094 -0.132 0.000 1.055 199 V CA 2.279 64.500 62.300 -0.132 0.000 1.049 199 V CB -0.507 31.302 31.823 -0.023 0.000 0.662 199 V HN 0.565 nan 8.190 nan 0.000 0.455 200 N N -0.763 117.885 118.700 -0.086 0.000 2.398 200 N HA 0.031 4.772 4.740 0.001 0.000 0.188 200 N C 0.894 176.369 175.510 -0.058 0.000 1.122 200 N CA -0.193 52.822 53.050 -0.057 0.000 0.866 200 N CB 0.201 38.671 38.487 -0.028 0.000 0.970 200 N HN 0.326 nan 8.380 nan 0.000 0.462 201 R N 2.314 122.763 120.500 -0.086 0.000 2.254 201 R HA 0.218 4.559 4.340 0.001 0.000 0.318 201 R C -2.453 173.805 176.300 -0.071 0.000 1.031 201 R CA -1.795 54.277 56.100 -0.047 0.000 0.905 201 R CB 0.747 31.041 30.300 -0.009 0.000 1.050 201 R HN -0.065 nan 8.270 nan 0.000 0.456 202 P HA -0.038 nan 4.420 nan 0.000 0.269 202 P C 0.605 177.891 177.300 -0.023 0.000 1.209 202 P CA 0.146 63.219 63.100 -0.045 0.000 0.776 202 P CB 0.782 32.456 31.700 -0.042 0.000 0.876 203 I N 1.059 121.615 120.570 -0.023 0.000 2.179 203 I HA -0.223 3.947 4.170 0.001 0.000 0.242 203 I C 0.944 177.101 176.117 0.067 0.000 1.088 203 I CA 1.683 62.998 61.300 0.026 0.000 1.357 203 I CB -0.457 37.561 38.000 0.031 0.000 1.051 203 I HN 0.452 nan 8.210 nan 0.000 0.409 204 N N -0.635 118.070 118.700 0.008 0.000 2.453 204 N HA 0.350 5.091 4.740 0.001 0.000 0.290 204 N C 0.681 176.188 175.510 -0.005 0.000 1.250 204 N CA -0.109 52.949 53.050 0.013 0.000 0.815 204 N CB 1.380 39.749 38.487 -0.196 0.000 1.381 204 N HN -0.026 nan 8.380 nan 0.000 0.510 205 G N -0.552 108.306 108.800 0.097 0.000 2.572 205 G HA2 -0.175 3.786 3.960 0.001 0.000 0.216 205 G HA3 -0.175 3.786 3.960 0.001 0.000 0.216 205 G C 0.489 175.383 174.900 -0.010 0.000 1.133 205 G CA 0.320 45.436 45.100 0.027 0.000 0.791 205 G HN 0.810 nan 8.290 nan 0.000 0.538 206 N N -1.075 117.585 118.700 -0.066 0.000 2.251 206 N HA 0.294 5.035 4.740 0.001 0.000 0.217 206 N C 1.496 176.897 175.510 -0.182 0.000 1.124 206 N CA 0.389 53.369 53.050 -0.117 0.000 0.843 206 N CB 0.315 38.712 38.487 -0.151 0.000 1.024 206 N HN 0.160 nan 8.380 nan 0.000 0.501 207 G N 0.756 109.452 108.800 -0.173 0.000 2.220 207 G HA2 -0.355 3.606 3.960 0.001 0.000 0.269 207 G HA3 -0.355 3.606 3.960 0.001 0.000 0.269 207 G C -0.034 174.709 174.900 -0.261 0.000 0.977 207 G CA 0.504 45.499 45.100 -0.174 0.000 0.634 207 G HN 0.454 nan 8.290 nan 0.000 0.539 208 K N 0.477 120.633 120.400 -0.407 0.000 2.098 208 K HA 0.645 4.965 4.320 0.001 0.000 0.257 208 K C 0.578 176.886 176.600 -0.487 0.000 0.999 208 K CA 0.108 56.027 56.287 -0.614 0.000 0.924 208 K CB 0.857 32.738 32.500 -1.031 0.000 1.028 208 K HN 0.722 nan 8.250 nan 0.000 0.466 209 Q N 0.000 119.544 119.800 -0.427 0.000 2.315 209 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 209 Q CA 0.000 55.717 55.803 -0.143 0.000 1.022 209 Q CB 0.000 28.698 28.738 -0.066 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481