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 1dn0_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQWGAG LLKPSETLSL TcAVYGGSFS DYYWSWIRQP PGKGLEWIGE DATA SEQUENCE INHSGSTNYN PSLKSRVTIS VDTSKNQFSL KLSSVTAADT AVYYcARPPH DATA SEQUENCE DTSGHYWNYW GQGTLVTVSS GSASAPTLFP LVSCXXXXXX XXSVAVGcLA DATA SEQUENCE QDFLPDSITF SWKYKNNSDI SSTRGFPSVL RGGKYAATSQ VLLPSKDVMA DATA SEQUENCE GTDEHVVcKV QHPNGNKEKN VPLPV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.542 176.600 -0.096 0.000 1.382 1 E CA 0.000 56.438 56.400 0.064 0.000 0.976 1 E CB 0.000 29.808 29.700 0.180 0.000 0.812 2 V N 2.266 122.061 119.914 -0.199 0.000 2.686 2 V HA 0.569 4.689 4.120 0.000 0.000 0.306 2 V C -1.232 174.864 176.094 0.005 0.000 1.065 2 V CA -0.873 61.274 62.300 -0.255 0.000 0.894 2 V CB 1.940 33.282 31.823 -0.802 0.000 1.004 2 V HN 0.117 nan 8.190 nan 0.000 0.424 3 Q N 4.411 124.269 119.800 0.097 0.000 2.316 3 Q HA 0.646 4.986 4.340 0.000 0.000 0.264 3 Q C -1.211 174.909 176.000 0.200 0.000 0.987 3 Q CA -0.404 55.496 55.803 0.162 0.000 0.852 3 Q CB 2.942 31.771 28.738 0.151 0.000 1.287 3 Q HN 0.627 nan 8.270 nan 0.000 0.448 4 L N 2.854 124.197 121.223 0.199 0.000 2.345 4 L HA 0.382 4.723 4.340 0.000 0.000 0.274 4 L C -0.050 176.922 176.870 0.170 0.000 0.999 4 L CA -0.438 54.508 54.840 0.177 0.000 0.849 4 L CB 1.430 43.596 42.059 0.179 0.000 1.220 4 L HN 0.391 nan 8.230 nan 0.000 0.422 5 Q N 3.388 123.310 119.800 0.205 0.000 2.235 5 Q HA 0.444 4.784 4.340 0.000 0.000 0.250 5 Q C -0.918 175.213 176.000 0.218 0.000 0.909 5 Q CA -0.467 55.482 55.803 0.243 0.000 0.910 5 Q CB 2.099 31.037 28.738 0.334 0.000 1.223 5 Q HN 0.521 nan 8.270 nan 0.000 0.432 6 Q N 1.870 121.810 119.800 0.233 0.000 2.397 6 Q HA 0.671 5.011 4.340 0.000 0.000 0.275 6 Q C -1.288 174.895 176.000 0.306 0.000 1.090 6 Q CA -0.795 55.088 55.803 0.133 0.000 0.809 6 Q CB 1.984 30.791 28.738 0.114 0.000 1.362 6 Q HN 0.673 nan 8.270 nan 0.000 0.431 7 W N -0.289 121.037 121.300 0.043 0.000 3.025 7 W HA 0.860 5.520 4.660 0.000 0.000 0.343 7 W C -0.825 175.680 176.519 -0.023 0.000 1.246 7 W CA -0.814 56.534 57.345 0.005 0.000 1.178 7 W CB 0.924 30.381 29.460 -0.006 0.000 1.463 7 W HN 0.921 nan 8.180 nan 0.000 0.578 8 G N -0.084 108.828 108.800 0.186 0.000 2.352 8 G HA2 0.534 4.494 3.960 0.000 0.000 0.303 8 G HA3 0.534 4.494 3.960 0.000 0.000 0.303 8 G C -1.103 173.802 174.900 0.008 0.000 1.593 8 G CA -0.485 44.624 45.100 0.016 0.000 0.963 8 G HN 1.507 nan 8.290 nan 0.000 0.685 9 A N -0.080 122.728 122.820 -0.021 0.000 2.561 9 A HA 0.522 4.842 4.320 0.000 0.000 0.251 9 A C 1.643 179.192 177.584 -0.059 0.000 1.062 9 A CA 1.428 53.447 52.037 -0.030 0.000 0.761 9 A CB 0.339 19.314 19.000 -0.041 0.000 0.986 9 A HN 2.239 nan 8.150 nan 0.000 0.510 10 G N 1.359 110.138 108.800 -0.035 0.000 2.939 10 G HA2 0.365 4.325 3.960 0.000 0.000 0.210 10 G HA3 0.365 4.325 3.960 0.000 0.000 0.210 10 G C 0.111 174.996 174.900 -0.025 0.000 1.160 10 G CA 0.378 45.455 45.100 -0.038 0.000 0.770 10 G HN 0.651 nan 8.290 nan 0.000 0.543 11 L N 0.432 121.645 121.223 -0.018 0.000 2.386 11 L HA 0.811 5.151 4.340 0.000 0.000 0.271 11 L C -1.158 175.706 176.870 -0.011 0.000 0.993 11 L CA -0.956 53.886 54.840 0.003 0.000 0.819 11 L CB 1.931 44.005 42.059 0.027 0.000 1.294 11 L HN -0.049 nan 8.230 nan 0.000 0.414 12 L N 3.120 124.339 121.223 -0.006 0.000 2.540 12 L HA 0.546 4.886 4.340 0.000 0.000 0.256 12 L C -0.968 175.899 176.870 -0.005 0.000 1.001 12 L CA -0.965 53.864 54.840 -0.019 0.000 0.843 12 L CB 2.461 44.494 42.059 -0.043 0.000 1.436 12 L HN 0.478 nan 8.230 nan 0.000 0.410 13 K N 1.079 121.473 120.400 -0.010 0.000 2.156 13 K HA 0.511 4.831 4.320 0.000 0.000 0.254 13 K C -2.571 174.021 176.600 -0.012 0.000 0.950 13 K CA -1.724 54.559 56.287 -0.006 0.000 0.849 13 K CB 1.429 33.926 32.500 -0.006 0.000 1.100 13 K HN 0.166 nan 8.250 nan 0.000 0.434 14 P HA -0.174 nan 4.420 nan 0.000 0.261 14 P C -0.046 177.244 177.300 -0.017 0.000 1.173 14 P CA 1.111 64.204 63.100 -0.011 0.000 0.760 14 P CB 0.497 32.192 31.700 -0.008 0.000 0.783 15 S N 0.162 115.849 115.700 -0.021 0.000 2.319 15 S HA -0.202 4.268 4.470 0.000 0.000 0.253 15 S C 0.315 174.896 174.600 -0.032 0.000 1.235 15 S CA 0.690 58.875 58.200 -0.025 0.000 1.388 15 S CB -2.189 60.999 63.200 -0.020 0.000 1.723 15 S HN 0.516 nan 8.310 nan 0.000 0.611 16 E N 1.594 121.773 120.200 -0.035 0.000 2.369 16 E HA 0.492 4.842 4.350 0.000 0.000 0.255 16 E C 0.378 176.942 176.600 -0.060 0.000 1.172 16 E CA 0.356 56.730 56.400 -0.043 0.000 0.932 16 E CB 0.743 30.419 29.700 -0.040 0.000 1.040 16 E HN 0.453 nan 8.360 nan 0.000 0.454 17 T N 0.648 115.159 114.554 -0.072 0.000 2.797 17 T HA 0.329 4.679 4.350 0.000 0.000 0.279 17 T C -0.630 173.992 174.700 -0.129 0.000 0.991 17 T CA -1.083 60.959 62.100 -0.096 0.000 0.979 17 T CB 0.709 69.522 68.868 -0.092 0.000 0.943 17 T HN 0.235 nan 8.240 nan 0.000 0.444 18 L N 3.860 124.980 121.223 -0.171 0.000 2.426 18 L HA 0.691 5.031 4.340 0.000 0.000 0.271 18 L C -0.153 176.547 176.870 -0.283 0.000 1.169 18 L CA 0.379 55.072 54.840 -0.246 0.000 0.836 18 L CB 0.863 42.727 42.059 -0.324 0.000 1.112 18 L HN 0.760 nan 8.230 nan 0.000 0.465 19 S N 5.494 121.015 115.700 -0.297 0.000 2.736 19 S HA 0.767 5.237 4.470 0.000 0.000 0.285 19 S C -1.004 173.373 174.600 -0.372 0.000 1.163 19 S CA -0.645 57.372 58.200 -0.305 0.000 1.025 19 S CB 0.267 63.351 63.200 -0.193 0.000 1.030 19 S HN 0.662 nan 8.310 nan 0.000 0.486 20 L N 2.946 123.852 121.223 -0.529 0.000 2.350 20 L HA 0.736 5.076 4.340 0.000 0.000 0.260 20 L C -0.430 176.097 176.870 -0.572 0.000 1.015 20 L CA -0.859 53.638 54.840 -0.571 0.000 0.821 20 L CB 2.690 44.322 42.059 -0.711 0.000 1.370 20 L HN 0.469 nan 8.230 nan 0.000 0.416 21 T N -0.096 114.063 114.554 -0.659 0.000 2.893 21 T HA 0.415 4.765 4.350 0.000 0.000 0.293 21 T C -1.331 172.891 174.700 -0.796 0.000 1.027 21 T CA -0.432 61.196 62.100 -0.787 0.000 0.988 21 T CB 2.018 70.087 68.868 -1.331 0.000 1.043 21 T HN 0.665 nan 8.240 nan 0.000 0.461 22 c N 2.592 120.794 118.600 -0.663 0.000 2.498 22 c HA 0.918 5.488 4.570 0.000 0.000 0.316 22 c C -0.506 173.283 174.090 -0.502 0.000 1.209 22 c CA -0.261 55.675 56.329 -0.654 0.000 1.518 22 c CB -0.443 41.374 42.510 -1.156 0.000 2.147 22 c HN 1.097 nan 8.230 nan 0.000 0.483 23 A N 4.828 127.563 122.820 -0.141 0.000 2.371 23 A HA 0.768 5.088 4.320 0.000 0.000 0.311 23 A C -1.026 176.562 177.584 0.006 0.000 1.068 23 A CA -0.375 51.656 52.037 -0.010 0.000 0.744 23 A CB 1.274 20.453 19.000 0.297 0.000 1.239 23 A HN 0.973 nan 8.150 nan 0.000 0.435 24 V N 2.066 121.874 119.914 -0.177 0.000 2.481 24 V HA 0.457 4.577 4.120 0.000 0.000 0.286 24 V C -1.162 174.746 176.094 -0.310 0.000 1.042 24 V CA -0.139 62.080 62.300 -0.136 0.000 0.928 24 V CB 0.832 32.554 31.823 -0.169 0.000 0.986 24 V HN 0.766 nan 8.190 nan 0.000 0.462 25 Y N 2.018 122.332 120.300 0.023 0.000 2.317 25 Y HA 0.675 5.225 4.550 0.000 0.000 0.325 25 Y C 0.412 176.324 175.900 0.019 0.000 1.066 25 Y CA -0.045 58.066 58.100 0.018 0.000 1.203 25 Y CB 2.241 40.713 38.460 0.020 0.000 1.127 25 Y HN 0.972 nan 8.280 nan 0.000 0.451 26 G N 1.481 110.350 108.800 0.115 0.000 2.801 26 G HA2 0.481 4.441 3.960 0.000 0.000 0.648 26 G HA3 0.481 4.441 3.960 0.000 0.000 0.648 26 G C -0.129 174.799 174.900 0.047 0.000 1.415 26 G CA -0.223 44.921 45.100 0.072 0.000 0.887 26 G HN 1.391 nan 8.290 nan 0.000 0.627 27 G N 0.445 109.278 108.800 0.055 0.000 2.645 27 G HA2 0.372 4.332 3.960 0.000 0.000 0.246 27 G HA3 0.372 4.332 3.960 0.000 0.000 0.246 27 G C 0.520 175.514 174.900 0.157 0.000 1.322 27 G CA 0.555 45.705 45.100 0.084 0.000 0.898 27 G HN 2.488 nan 8.290 nan 0.000 0.573 28 S N -1.304 114.544 115.700 0.247 0.000 2.651 28 S HA 0.706 5.176 4.470 0.000 0.000 0.291 28 S C 0.422 175.329 174.600 0.512 0.000 1.141 28 S CA 0.174 58.551 58.200 0.295 0.000 1.027 28 S CB 2.082 65.393 63.200 0.185 0.000 1.043 28 S HN 1.219 nan 8.310 nan 0.000 0.530 29 F N 1.301 121.400 119.950 0.248 0.000 2.656 29 F HA 0.341 4.868 4.527 0.000 0.000 0.291 29 F C 0.962 176.994 175.800 0.386 0.000 1.122 29 F CA -0.040 58.179 58.000 0.365 0.000 1.427 29 F CB -0.017 39.045 39.000 0.103 0.000 1.125 29 F HN 0.525 nan 8.300 nan 0.000 0.583 30 S N 0.772 116.520 115.700 0.079 0.000 2.632 30 S HA 0.184 4.654 4.470 0.000 0.000 0.271 30 S C 0.216 174.625 174.600 -0.318 0.000 1.260 30 S CA -0.038 57.977 58.200 -0.309 0.000 1.010 30 S CB 1.022 63.797 63.200 -0.709 0.000 0.965 30 S HN 0.413 nan 8.310 nan 0.000 0.534 31 D N -1.050 119.265 120.400 -0.141 0.000 2.429 31 D HA -0.193 4.447 4.640 0.000 0.000 0.162 31 D C -0.232 175.808 176.300 -0.434 0.000 1.615 31 D CA 1.794 55.656 54.000 -0.229 0.000 1.630 31 D CB -1.101 39.499 40.800 -0.334 0.000 1.347 31 D HN 0.619 nan 8.370 nan 0.000 0.454 32 Y N -0.066 120.007 120.300 -0.379 0.000 2.480 32 Y HA 0.254 4.804 4.550 0.000 0.000 0.338 32 Y C 0.736 176.198 175.900 -0.731 0.000 1.220 32 Y CA -0.140 57.593 58.100 -0.612 0.000 1.430 32 Y CB 0.275 38.130 38.460 -1.009 0.000 1.311 32 Y HN -0.078 nan 8.280 nan 0.000 0.575 33 Y N 1.174 121.249 120.300 -0.376 0.000 2.350 33 Y HA 0.146 4.697 4.550 0.000 0.000 0.340 33 Y C -0.725 174.934 175.900 -0.401 0.000 1.006 33 Y CA -0.790 57.154 58.100 -0.259 0.000 1.166 33 Y CB 0.403 38.823 38.460 -0.068 0.000 1.168 33 Y HN 0.539 nan 8.280 nan 0.000 0.502 34 W N 2.431 123.568 121.300 -0.272 0.000 2.316 34 W HA 0.512 5.172 4.660 0.000 0.000 0.311 34 W C 0.070 176.434 176.519 -0.258 0.000 1.217 34 W CA -0.243 56.744 57.345 -0.596 0.000 1.199 34 W CB 1.186 29.581 29.460 -1.775 0.000 1.202 34 W HN 0.328 nan 8.180 nan 0.000 0.528 35 S N 1.536 117.263 115.700 0.046 0.000 2.664 35 S HA 0.561 5.031 4.470 0.000 0.000 0.304 35 S C -1.548 173.000 174.600 -0.086 0.000 1.099 35 S CA -0.650 57.613 58.200 0.105 0.000 1.003 35 S CB 0.952 64.167 63.200 0.024 0.000 1.092 35 S HN 0.412 nan 8.310 nan 0.000 0.525 36 W N 1.554 122.917 121.300 0.104 0.000 2.656 36 W HA 0.695 5.356 4.660 0.000 0.000 0.327 36 W C -0.667 175.818 176.519 -0.057 0.000 1.041 36 W CA -0.362 57.024 57.345 0.069 0.000 1.229 36 W CB 0.915 30.436 29.460 0.102 0.000 1.397 36 W HN 0.351 nan 8.180 nan 0.000 0.479 37 I N 3.660 124.367 120.570 0.228 0.000 2.828 37 I HA 0.578 4.748 4.170 0.000 0.000 0.302 37 I C -0.232 175.999 176.117 0.191 0.000 1.101 37 I CA -1.381 60.011 61.300 0.153 0.000 1.031 37 I CB 2.326 40.355 38.000 0.050 0.000 1.231 37 I HN 0.439 nan 8.210 nan 0.000 0.427 38 R N 3.427 123.958 120.500 0.052 0.000 2.855 38 R HA 0.734 5.074 4.340 0.000 0.000 0.266 38 R C -1.430 174.862 176.300 -0.012 0.000 1.034 38 R CA -0.950 55.050 56.100 -0.167 0.000 0.944 38 R CB 2.056 31.880 30.300 -0.795 0.000 1.219 38 R HN 0.596 nan 8.270 nan 0.000 0.474 39 Q N 1.383 121.158 119.800 -0.042 0.000 2.526 39 Q HA 0.356 4.696 4.340 0.000 0.000 0.238 39 Q C -2.714 173.301 176.000 0.026 0.000 0.866 39 Q CA -1.910 53.927 55.803 0.058 0.000 0.801 39 Q CB 2.486 31.340 28.738 0.194 0.000 1.380 39 Q HN 0.454 nan 8.270 nan 0.000 0.446 40 P HA 0.130 nan 4.420 nan 0.000 0.269 40 P C -2.558 174.779 177.300 0.061 0.000 1.209 40 P CA -0.861 62.263 63.100 0.040 0.000 0.776 40 P CB 0.100 31.825 31.700 0.042 0.000 0.876 41 P HA 0.028 nan 4.420 nan 0.000 0.265 41 P C 0.942 178.287 177.300 0.075 0.000 1.193 41 P CA 1.300 64.448 63.100 0.080 0.000 0.765 41 P CB 0.025 31.783 31.700 0.097 0.000 0.823 42 G N 0.934 109.776 108.800 0.071 0.000 2.166 42 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 42 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 42 G C 0.337 175.271 174.900 0.056 0.000 0.986 42 G CA 0.400 45.538 45.100 0.063 0.000 0.683 42 G HN 0.466 nan 8.290 nan 0.000 0.527 43 K N -0.388 120.047 120.400 0.058 0.000 2.279 43 K HA 0.784 5.104 4.320 0.000 0.000 0.238 43 K C 1.029 177.664 176.600 0.058 0.000 1.084 43 K CA -0.050 56.269 56.287 0.055 0.000 0.885 43 K CB 0.443 32.974 32.500 0.053 0.000 1.319 43 K HN 0.329 nan 8.250 nan 0.000 0.494 44 G N -0.055 108.781 108.800 0.060 0.000 2.525 44 G HA2 0.521 4.481 3.960 0.000 0.000 0.287 44 G HA3 0.521 4.481 3.960 0.000 0.000 0.287 44 G C -0.655 174.296 174.900 0.086 0.000 1.350 44 G CA -0.560 44.581 45.100 0.068 0.000 1.039 44 G HN 0.232 nan 8.290 nan 0.000 0.513 45 L N -0.387 120.901 121.223 0.107 0.000 2.357 45 L HA 0.496 4.836 4.340 0.000 0.000 0.273 45 L C 0.305 177.272 176.870 0.161 0.000 1.080 45 L CA -0.329 54.597 54.840 0.144 0.000 0.803 45 L CB 1.672 43.838 42.059 0.179 0.000 1.174 45 L HN 0.607 nan 8.230 nan 0.000 0.443 46 E N 1.535 121.833 120.200 0.162 0.000 2.241 46 E HA 0.150 4.500 4.350 0.000 0.000 0.263 46 E C -1.710 175.036 176.600 0.243 0.000 0.882 46 E CA -0.793 55.719 56.400 0.186 0.000 0.769 46 E CB 1.123 30.890 29.700 0.112 0.000 1.185 46 E HN 0.513 nan 8.360 nan 0.000 0.415 47 W N 6.999 128.372 121.300 0.122 0.000 2.266 47 W HA 0.269 4.929 4.660 0.000 0.000 0.317 47 W C -0.250 176.354 176.519 0.143 0.000 1.310 47 W CA -0.179 57.236 57.345 0.117 0.000 1.207 47 W CB 0.553 30.138 29.460 0.209 0.000 1.199 47 W HN 0.668 nan 8.180 nan 0.000 0.544 48 I N 4.405 124.709 120.570 -0.443 0.000 2.512 48 I HA 0.362 4.532 4.170 0.000 0.000 0.247 48 I C 1.404 177.002 176.117 -0.865 0.000 1.094 48 I CA 0.866 61.901 61.300 -0.441 0.000 1.427 48 I CB -0.407 37.533 38.000 -0.100 0.000 1.149 48 I HN 0.591 nan 8.210 nan 0.000 0.438 49 G N 0.541 108.743 108.800 -0.997 0.000 2.349 49 G HA2 0.452 4.412 3.960 0.000 0.000 0.294 49 G HA3 0.452 4.412 3.960 0.000 0.000 0.294 49 G C -1.914 173.026 174.900 0.068 0.000 1.380 49 G CA -0.582 44.138 45.100 -0.633 0.000 0.811 49 G HN 0.222 nan 8.290 nan 0.000 0.519 50 E N -1.283 119.108 120.200 0.319 0.000 2.429 50 E HA 0.793 5.143 4.350 0.000 0.000 0.276 50 E C -1.494 175.329 176.600 0.372 0.000 0.953 50 E CA -1.033 55.632 56.400 0.440 0.000 0.787 50 E CB 3.065 33.133 29.700 0.614 0.000 1.307 50 E HN 0.696 nan 8.360 nan 0.000 0.458 51 I N 1.461 122.252 120.570 0.368 0.000 2.913 51 I HA 0.380 4.550 4.170 0.000 0.000 0.302 51 I C -1.922 174.219 176.117 0.040 0.000 1.246 51 I CA -0.788 60.670 61.300 0.264 0.000 1.010 51 I CB 2.240 40.364 38.000 0.207 0.000 1.259 51 I HN 0.804 nan 8.210 nan 0.000 0.434 52 N N 3.622 122.193 118.700 -0.214 0.000 2.531 52 N HA 0.274 5.014 4.740 0.000 0.000 0.290 52 N C 0.693 176.048 175.510 -0.259 0.000 1.257 52 N CA -0.422 52.370 53.050 -0.431 0.000 0.863 52 N CB 0.327 38.239 38.487 -0.959 0.000 1.320 52 N HN 0.690 nan 8.380 nan 0.000 0.538 53 H N -1.425 117.530 119.070 -0.191 0.000 2.518 53 H HA 0.012 4.569 4.556 0.000 0.000 0.292 53 H C 0.107 175.437 175.328 0.002 0.000 1.068 53 H CA 1.298 57.325 56.048 -0.035 0.000 1.275 53 H CB -0.374 29.402 29.762 0.024 0.000 1.375 53 H HN 0.441 nan 8.280 nan 0.000 0.563 54 S N -0.222 115.049 115.700 -0.715 0.000 2.603 54 S HA 0.208 4.678 4.470 0.000 0.000 0.220 54 S C 1.779 176.287 174.600 -0.155 0.000 0.967 54 S CA 0.610 58.569 58.200 -0.402 0.000 0.920 54 S CB -0.149 62.805 63.200 -0.411 0.000 0.773 54 S HN 0.917 nan 8.310 nan 0.000 0.529 55 G N 1.754 110.497 108.800 -0.096 0.000 2.184 55 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 55 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 55 G C 0.360 175.266 174.900 0.010 0.000 0.975 55 G CA 0.457 45.556 45.100 -0.002 0.000 0.642 55 G HN 0.763 nan 8.290 nan 0.000 0.536 56 S N 1.137 116.825 115.700 -0.020 0.000 2.488 56 S HA 0.565 5.035 4.470 0.000 0.000 0.278 56 S C 0.617 175.320 174.600 0.173 0.000 1.259 56 S CA 1.017 59.255 58.200 0.062 0.000 1.061 56 S CB 0.598 63.840 63.200 0.070 0.000 0.910 56 S HN 1.462 nan 8.310 nan 0.000 0.491 57 T N 2.397 116.982 114.554 0.052 0.000 2.940 57 T HA 0.608 4.958 4.350 0.000 0.000 0.288 57 T C -0.926 173.627 174.700 -0.244 0.000 1.033 57 T CA -1.097 60.936 62.100 -0.112 0.000 1.033 57 T CB 1.204 69.825 68.868 -0.411 0.000 1.079 57 T HN 0.617 nan 8.240 nan 0.000 0.496 58 N N 1.088 119.603 118.700 -0.309 0.000 2.430 58 N HA 0.364 5.104 4.740 0.000 0.000 0.290 58 N C -1.709 173.697 175.510 -0.174 0.000 1.063 58 N CA -0.447 52.506 53.050 -0.163 0.000 0.883 58 N CB 1.946 40.453 38.487 0.032 0.000 1.465 58 N HN 0.699 nan 8.380 nan 0.000 0.493 59 Y N -0.053 120.297 120.300 0.084 0.000 2.509 59 Y HA 0.334 4.884 4.550 0.000 0.000 0.341 59 Y C 0.766 176.617 175.900 -0.082 0.000 1.038 59 Y CA -1.184 56.845 58.100 -0.119 0.000 1.089 59 Y CB 1.539 39.958 38.460 -0.068 0.000 1.241 59 Y HN 0.362 nan 8.280 nan 0.000 0.468 60 N N 4.040 122.681 118.700 -0.099 0.000 2.442 60 N HA 0.101 4.841 4.740 0.000 0.000 0.265 60 N C -1.818 173.756 175.510 0.106 0.000 1.138 60 N CA -2.079 51.029 53.050 0.097 0.000 0.956 60 N CB 1.159 39.659 38.487 0.022 0.000 1.067 60 N HN 0.343 nan 8.380 nan 0.000 0.474 61 P HA -0.161 nan 4.420 nan 0.000 0.220 61 P C 0.896 178.230 177.300 0.058 0.000 1.144 61 P CA 1.023 64.180 63.100 0.096 0.000 0.800 61 P CB -0.007 31.754 31.700 0.101 0.000 0.772 62 S N -2.128 113.611 115.700 0.066 0.000 2.571 62 S HA -0.066 4.404 4.470 0.000 0.000 0.245 62 S C 1.371 175.981 174.600 0.016 0.000 0.976 62 S CA 0.827 59.055 58.200 0.047 0.000 0.954 62 S CB -1.000 62.239 63.200 0.066 0.000 0.756 62 S HN 0.126 nan 8.310 nan 0.000 0.535 63 L N -0.906 120.312 121.223 -0.009 0.000 3.821 63 L HA 0.437 4.777 4.340 0.000 0.000 0.188 63 L C 1.449 178.277 176.870 -0.069 0.000 1.156 63 L CA -0.036 54.773 54.840 -0.050 0.000 0.888 63 L CB -0.638 41.368 42.059 -0.089 0.000 1.614 63 L HN 0.108 nan 8.230 nan 0.000 0.671 64 K N -0.062 120.267 120.400 -0.118 0.000 7.765 64 K HA -0.383 3.937 4.320 0.000 0.000 0.460 64 K C 1.698 178.189 176.600 -0.181 0.000 0.476 64 K CA 2.429 58.626 56.287 -0.150 0.000 1.792 64 K CB -1.461 31.048 32.500 0.015 0.000 1.023 64 K HN 0.525 nan 8.250 nan 0.000 0.890 65 S N 0.001 115.641 115.700 -0.101 0.000 2.368 65 S HA -0.125 4.345 4.470 0.000 0.000 0.225 65 S C 1.675 176.206 174.600 -0.115 0.000 1.030 65 S CA 1.430 59.581 58.200 -0.082 0.000 0.999 65 S CB -0.260 62.912 63.200 -0.047 0.000 0.844 65 S HN 0.486 nan 8.310 nan 0.000 0.459 66 R N 0.694 121.116 120.500 -0.130 0.000 2.280 66 R HA 0.274 4.615 4.340 0.000 0.000 0.195 66 R C -0.403 175.785 176.300 -0.185 0.000 0.935 66 R CA 0.041 56.063 56.100 -0.130 0.000 1.033 66 R CB 0.157 30.400 30.300 -0.095 0.000 0.964 66 R HN 0.257 nan 8.270 nan 0.000 0.489 67 V N 0.909 120.651 119.914 -0.286 0.000 2.481 67 V HA 0.328 4.448 4.120 0.000 0.000 0.286 67 V C 0.022 175.829 176.094 -0.478 0.000 1.042 67 V CA -0.497 61.572 62.300 -0.386 0.000 0.928 67 V CB 1.779 33.297 31.823 -0.509 0.000 0.986 67 V HN 0.012 nan 8.190 nan 0.000 0.462 68 T N 5.651 120.036 114.554 -0.281 0.000 2.937 68 T HA 0.617 4.967 4.350 0.000 0.000 0.297 68 T C -0.525 174.190 174.700 0.024 0.000 0.991 68 T CA -0.164 61.866 62.100 -0.117 0.000 0.990 68 T CB 1.044 69.874 68.868 -0.064 0.000 0.991 68 T HN 0.415 nan 8.240 nan 0.000 0.440 69 I N 3.249 123.980 120.570 0.268 0.000 2.404 69 I HA 0.570 4.741 4.170 0.000 0.000 0.293 69 I C 0.428 176.708 176.117 0.271 0.000 0.992 69 I CA -0.536 60.946 61.300 0.303 0.000 1.149 69 I CB 1.776 40.074 38.000 0.497 0.000 1.315 69 I HN 0.694 nan 8.210 nan 0.000 0.446 70 S N 5.332 121.174 115.700 0.237 0.000 2.634 70 S HA 0.801 5.271 4.470 0.000 0.000 0.296 70 S C -1.008 173.746 174.600 0.258 0.000 1.104 70 S CA -0.773 57.547 58.200 0.200 0.000 0.920 70 S CB 2.404 65.679 63.200 0.125 0.000 1.111 70 S HN 0.405 nan 8.310 nan 0.000 0.493 71 V N 0.785 120.830 119.914 0.218 0.000 2.789 71 V HA 0.655 4.775 4.120 0.000 0.000 0.311 71 V C -1.904 174.309 176.094 0.199 0.000 1.073 71 V CA -0.558 61.901 62.300 0.265 0.000 0.921 71 V CB 2.051 34.030 31.823 0.260 0.000 1.009 71 V HN 1.089 nan 8.190 nan 0.000 0.426 72 D N 3.386 123.896 120.400 0.185 0.000 2.420 72 D HA 0.256 4.896 4.640 0.000 0.000 0.255 72 D C 1.065 177.362 176.300 -0.006 0.000 1.185 72 D CA 0.343 54.389 54.000 0.077 0.000 0.904 72 D CB 1.810 42.627 40.800 0.030 0.000 1.102 72 D HN 0.746 nan 8.370 nan 0.000 0.534 73 T N -0.489 114.111 114.554 0.078 0.000 3.007 73 T HA -0.141 4.209 4.350 0.000 0.000 0.270 73 T C 1.693 176.320 174.700 -0.121 0.000 1.107 73 T CA 1.189 63.303 62.100 0.025 0.000 1.118 73 T CB -0.097 68.897 68.868 0.208 0.000 0.889 73 T HN 0.233 nan 8.240 nan 0.000 0.506 74 S N 0.969 116.620 115.700 -0.081 0.000 2.489 74 S HA 0.145 4.615 4.470 0.000 0.000 0.228 74 S C 1.637 176.153 174.600 -0.140 0.000 0.995 74 S CA 0.021 58.172 58.200 -0.082 0.000 0.934 74 S CB -0.219 62.960 63.200 -0.035 0.000 0.771 74 S HN 0.593 nan 8.310 nan 0.000 0.522 75 K N 0.717 120.995 120.400 -0.203 0.000 2.438 75 K HA 0.308 4.629 4.320 0.000 0.000 0.206 75 K C -0.484 175.855 176.600 -0.435 0.000 1.081 75 K CA -0.165 55.983 56.287 -0.232 0.000 1.053 75 K CB 0.102 32.528 32.500 -0.123 0.000 0.908 75 K HN 0.399 nan 8.250 nan 0.000 0.556 76 N N 2.548 120.780 118.700 -0.780 0.000 2.714 76 N HA -0.215 4.525 4.740 0.000 0.000 0.253 76 N C -1.244 173.709 175.510 -0.928 0.000 1.024 76 N CA 0.427 52.582 53.050 -1.492 0.000 0.726 76 N CB -0.535 37.386 38.487 -0.943 0.000 0.908 76 N HN 0.317 nan 8.380 nan 0.000 0.542 77 Q N 0.039 119.523 119.800 -0.527 0.000 2.456 77 Q HA 0.738 5.078 4.340 0.000 0.000 0.284 77 Q C -0.955 175.191 176.000 0.243 0.000 1.061 77 Q CA -0.857 54.888 55.803 -0.097 0.000 0.799 77 Q CB 1.910 30.592 28.738 -0.092 0.000 1.445 77 Q HN 0.315 nan 8.270 nan 0.000 0.411 78 F N -2.185 117.764 119.950 -0.002 0.000 2.629 78 F HA 0.906 5.433 4.527 0.000 0.000 0.316 78 F C -0.614 175.312 175.800 0.211 0.000 1.081 78 F CA -0.901 57.172 58.000 0.122 0.000 0.954 78 F CB 1.897 40.963 39.000 0.110 0.000 1.337 78 F HN 0.346 nan 8.300 nan 0.000 0.474 79 S N 1.008 116.923 115.700 0.359 0.000 2.627 79 S HA 0.771 5.241 4.470 0.000 0.000 0.283 79 S C -1.929 172.682 174.600 0.017 0.000 1.127 79 S CA -0.704 57.576 58.200 0.134 0.000 0.863 79 S CB 2.216 65.395 63.200 -0.034 0.000 1.121 79 S HN 0.805 nan 8.310 nan 0.000 0.479 80 L N 1.805 122.709 121.223 -0.531 0.000 2.385 80 L HA 0.690 5.030 4.340 0.000 0.000 0.273 80 L C -1.467 175.103 176.870 -0.500 0.000 0.990 80 L CA -0.098 54.305 54.840 -0.728 0.000 0.821 80 L CB 1.356 42.451 42.059 -1.607 0.000 1.279 80 L HN 0.544 nan 8.230 nan 0.000 0.412 81 K N 5.101 125.304 120.400 -0.329 0.000 2.463 81 K HA 0.588 4.908 4.320 0.000 0.000 0.255 81 K C -1.779 174.677 176.600 -0.240 0.000 0.942 81 K CA -0.733 55.398 56.287 -0.260 0.000 0.814 81 K CB 2.192 34.590 32.500 -0.170 0.000 1.122 81 K HN 0.467 nan 8.250 nan 0.000 0.425 82 L N 2.852 123.934 121.223 -0.235 0.000 2.319 82 L HA 0.341 4.681 4.340 0.000 0.000 0.281 82 L C -0.362 176.423 176.870 -0.142 0.000 1.005 82 L CA -0.059 54.672 54.840 -0.181 0.000 0.828 82 L CB 1.550 43.512 42.059 -0.162 0.000 1.227 82 L HN 0.713 nan 8.230 nan 0.000 0.415 83 S N 1.792 117.423 115.700 -0.116 0.000 2.713 83 S HA 0.623 5.093 4.470 0.000 0.000 0.283 83 S C 0.357 174.916 174.600 -0.068 0.000 1.161 83 S CA -0.133 58.014 58.200 -0.089 0.000 0.999 83 S CB 1.237 64.390 63.200 -0.078 0.000 1.039 83 S HN 0.701 nan 8.310 nan 0.000 0.548 84 S N -0.698 114.969 115.700 -0.055 0.000 3.628 84 S HA -0.116 4.354 4.470 0.000 0.000 0.373 84 S C 0.116 174.695 174.600 -0.035 0.000 0.968 84 S CA 0.336 58.512 58.200 -0.040 0.000 1.215 84 S CB -1.996 61.183 63.200 -0.036 0.000 0.912 84 S HN 0.806 nan 8.310 nan 0.000 0.495 85 V N 1.751 121.642 119.914 -0.039 0.000 2.872 85 V HA 0.467 4.587 4.120 0.000 0.000 0.307 85 V C 1.123 177.209 176.094 -0.014 0.000 1.072 85 V CA 1.159 63.442 62.300 -0.029 0.000 1.148 85 V CB 1.528 33.323 31.823 -0.046 0.000 0.954 85 V HN 0.837 nan 8.190 nan 0.000 0.490 86 T N 1.753 116.307 114.554 -0.000 0.000 2.716 86 T HA 0.631 4.981 4.350 0.000 0.000 0.286 86 T C 0.862 175.572 174.700 0.018 0.000 1.052 86 T CA -0.065 62.038 62.100 0.004 0.000 1.024 86 T CB 1.620 70.491 68.868 0.004 0.000 1.349 86 T HN 0.723 nan 8.240 nan 0.000 0.525 87 A N 0.018 122.848 122.820 0.017 0.000 2.125 87 A HA 0.342 4.662 4.320 0.000 0.000 0.219 87 A C 2.409 180.017 177.584 0.041 0.000 1.156 87 A CA 1.684 53.738 52.037 0.028 0.000 0.671 87 A CB -1.454 17.555 19.000 0.015 0.000 0.794 87 A HN 1.321 nan 8.150 nan 0.000 0.459 88 A N -0.281 122.559 122.820 0.034 0.000 2.121 88 A HA -0.098 4.222 4.320 0.000 0.000 0.218 88 A C 1.446 179.064 177.584 0.057 0.000 1.154 88 A CA 1.418 53.479 52.037 0.039 0.000 0.679 88 A CB -0.264 18.753 19.000 0.029 0.000 0.795 88 A HN 0.487 nan 8.150 nan 0.000 0.458 89 D N -0.367 120.075 120.400 0.071 0.000 2.349 89 D HA 0.014 4.654 4.640 0.000 0.000 0.215 89 D C -0.008 176.400 176.300 0.180 0.000 1.016 89 D CA 0.357 54.432 54.000 0.124 0.000 0.870 89 D CB -0.133 40.732 40.800 0.109 0.000 0.917 89 D HN 0.175 nan 8.370 nan 0.000 0.524 90 T N 1.714 116.345 114.554 0.129 0.000 2.822 90 T HA 0.327 4.677 4.350 0.000 0.000 0.288 90 T C 0.209 175.002 174.700 0.156 0.000 0.991 90 T CA 0.214 62.403 62.100 0.149 0.000 1.176 90 T CB 0.501 69.444 68.868 0.123 0.000 0.951 90 T HN 0.175 nan 8.240 nan 0.000 0.526 91 A N 3.385 126.338 122.820 0.221 0.000 2.515 91 A HA 0.597 4.917 4.320 0.000 0.000 0.292 91 A C -1.199 176.465 177.584 0.134 0.000 1.065 91 A CA -0.778 51.315 52.037 0.092 0.000 0.641 91 A CB 0.901 19.817 19.000 -0.139 0.000 1.306 91 A HN 0.535 nan 8.150 nan 0.000 0.441 92 V N 1.503 121.415 119.914 -0.004 0.000 2.364 92 V HA 0.422 4.542 4.120 0.000 0.000 0.272 92 V C -1.134 174.847 176.094 -0.189 0.000 1.036 92 V CA -0.074 62.198 62.300 -0.047 0.000 0.880 92 V CB 0.294 32.040 31.823 -0.128 0.000 0.991 92 V HN 0.623 nan 8.190 nan 0.000 0.460 93 Y N 4.747 124.952 120.300 -0.159 0.000 2.323 93 Y HA 0.611 5.161 4.550 0.000 0.000 0.331 93 Y C -0.225 175.625 175.900 -0.083 0.000 1.092 93 Y CA -0.763 57.325 58.100 -0.021 0.000 1.150 93 Y CB 1.018 39.508 38.460 0.050 0.000 1.200 93 Y HN 0.524 nan 8.280 nan 0.000 0.472 94 Y N 1.169 121.704 120.300 0.392 0.000 2.485 94 Y HA 0.577 5.127 4.550 0.000 0.000 0.345 94 Y C -0.094 175.860 175.900 0.090 0.000 0.998 94 Y CA -1.444 56.832 58.100 0.293 0.000 1.059 94 Y CB 1.441 40.130 38.460 0.382 0.000 1.234 94 Y HN 0.691 nan 8.280 nan 0.000 0.461 95 c N 0.638 119.216 118.600 -0.036 0.000 2.391 95 c HA 1.036 5.606 4.570 0.000 0.000 0.339 95 c C 0.009 173.982 174.090 -0.195 0.000 1.205 95 c CA -0.746 55.290 56.329 -0.488 0.000 1.937 95 c CB 0.323 42.189 42.510 -1.073 0.000 2.341 95 c HN 1.032 nan 8.230 nan 0.000 0.516 96 A N 2.282 124.911 122.820 -0.318 0.000 2.594 96 A HA 0.959 5.279 4.320 0.000 0.000 0.291 96 A C -1.075 176.366 177.584 -0.238 0.000 1.105 96 A CA -0.589 51.142 52.037 -0.510 0.000 0.694 96 A CB 1.692 19.808 19.000 -1.474 0.000 1.291 96 A HN 1.020 nan 8.150 nan 0.000 0.410 97 R N 0.495 120.898 120.500 -0.162 0.000 2.621 97 R HA 0.569 4.909 4.340 0.000 0.000 0.284 97 R C -3.247 172.950 176.300 -0.171 0.000 0.998 97 R CA -1.878 54.039 56.100 -0.305 0.000 0.895 97 R CB 2.299 32.137 30.300 -0.771 0.000 1.195 97 R HN 0.478 nan 8.270 nan 0.000 0.450 98 P HA 0.216 nan 4.420 nan 0.000 0.272 98 P C -2.165 174.820 177.300 -0.525 0.000 1.240 98 P CA -1.095 61.649 63.100 -0.593 0.000 0.791 98 P CB 0.494 31.779 31.700 -0.692 0.000 0.978 99 P HA -0.111 nan 4.420 nan 0.000 0.215 99 P C 0.048 177.087 177.300 -0.434 0.000 1.157 99 P CA 1.870 64.626 63.100 -0.574 0.000 0.863 99 P CB -0.023 31.158 31.700 -0.866 0.000 0.787 100 H N -1.855 117.207 119.070 -0.013 0.000 2.834 100 H HA 0.181 4.737 4.556 0.000 0.000 0.369 100 H C 0.074 175.419 175.328 0.028 0.000 1.174 100 H CA -0.705 55.400 56.048 0.094 0.000 1.165 100 H CB 0.755 30.516 29.762 -0.002 0.000 1.820 100 H HN 0.014 nan 8.280 nan 0.000 0.558 101 D N -1.184 119.208 120.400 -0.014 0.000 2.340 101 D HA -0.033 4.608 4.640 0.000 0.000 0.220 101 D C 1.117 177.383 176.300 -0.058 0.000 1.039 101 D CA 0.456 54.342 54.000 -0.190 0.000 0.866 101 D CB 0.411 40.950 40.800 -0.436 0.000 0.913 101 D HN 0.310 nan 8.370 nan 0.000 0.523 102 T N -0.506 114.056 114.554 0.013 0.000 3.031 102 T HA 0.031 4.381 4.350 0.000 0.000 0.236 102 T C 0.976 175.708 174.700 0.053 0.000 1.005 102 T CA 0.763 62.875 62.100 0.021 0.000 1.230 102 T CB -0.467 68.394 68.868 -0.011 0.000 0.913 102 T HN 0.377 nan 8.240 nan 0.000 0.419 103 S N 0.681 116.445 115.700 0.105 0.000 2.758 103 S HA 0.156 4.626 4.470 0.000 0.000 0.268 103 S C 0.859 175.488 174.600 0.047 0.000 1.427 103 S CA 0.300 58.566 58.200 0.111 0.000 1.043 103 S CB -0.622 62.649 63.200 0.119 0.000 0.794 103 S HN 0.627 nan 8.310 nan 0.000 0.479 104 G N -0.486 108.375 108.800 0.101 0.000 2.651 104 G HA2 0.302 4.262 3.960 0.000 0.000 0.260 104 G HA3 0.302 4.262 3.960 0.000 0.000 0.260 104 G C -0.221 174.626 174.900 -0.088 0.000 1.216 104 G CA -0.682 44.474 45.100 0.093 0.000 0.913 104 G HN 0.891 nan 8.290 nan 0.000 0.535 105 H N 0.503 119.336 119.070 -0.396 0.000 2.652 105 H HA 0.236 4.792 4.556 0.000 0.000 0.233 105 H C -0.726 173.871 175.328 -1.219 0.000 1.762 105 H CA -0.261 55.348 56.048 -0.731 0.000 1.285 105 H CB -0.215 29.202 29.762 -0.576 0.000 1.668 105 H HN 0.526 nan 8.280 nan 0.000 0.550 106 Y N -1.078 118.595 120.300 -1.044 0.000 2.598 106 Y HA 0.488 5.038 4.550 0.000 0.000 0.340 106 Y C -1.074 174.214 175.900 -1.020 0.000 1.038 106 Y CA -1.717 55.729 58.100 -1.090 0.000 1.100 106 Y CB 1.273 39.458 38.460 -0.457 0.000 1.281 106 Y HN 0.151 nan 8.280 nan 0.000 0.488 107 W N 3.043 124.320 121.300 -0.037 0.000 2.532 107 W HA 0.228 4.888 4.660 0.000 0.000 0.321 107 W C -0.357 176.171 176.519 0.015 0.000 1.037 107 W CA -0.797 56.414 57.345 -0.224 0.000 1.220 107 W CB 1.930 31.042 29.460 -0.579 0.000 1.361 107 W HN 0.827 nan 8.180 nan 0.000 0.468 108 N N 1.198 119.892 118.700 -0.009 0.000 2.220 108 N HA -0.000 4.740 4.740 0.000 0.000 0.195 108 N C -0.605 174.816 175.510 -0.147 0.000 1.123 108 N CA 0.103 53.116 53.050 -0.061 0.000 0.874 108 N CB 0.067 38.358 38.487 -0.327 0.000 0.995 108 N HN 0.314 nan 8.380 nan 0.000 0.498 109 Y N -0.210 120.161 120.300 0.119 0.000 2.350 109 Y HA 0.499 5.049 4.550 0.000 0.000 0.338 109 Y C -0.965 174.970 175.900 0.059 0.000 0.961 109 Y CA -1.105 57.078 58.100 0.139 0.000 1.100 109 Y CB 1.229 39.703 38.460 0.022 0.000 1.179 109 Y HN -0.141 nan 8.280 nan 0.000 0.454 110 W N 0.746 122.193 121.300 0.244 0.000 3.033 110 W HA 0.670 5.330 4.660 0.000 0.000 0.336 110 W C 0.085 176.723 176.519 0.198 0.000 1.173 110 W CA -1.254 56.193 57.345 0.169 0.000 1.185 110 W CB 1.369 30.870 29.460 0.070 0.000 1.425 110 W HN 0.643 nan 8.180 nan 0.000 0.536 111 G N 0.109 109.181 108.800 0.453 0.000 2.547 111 G HA2 0.218 4.178 3.960 0.000 0.000 0.291 111 G HA3 0.218 4.178 3.960 0.000 0.000 0.291 111 G C 0.191 175.359 174.900 0.447 0.000 1.211 111 G CA -0.393 44.916 45.100 0.349 0.000 0.950 111 G HN 0.602 nan 8.290 nan 0.000 0.504 112 Q N -0.836 119.148 119.800 0.307 0.000 2.369 112 Q HA 0.251 4.591 4.340 0.000 0.000 0.206 112 Q C 1.048 177.194 176.000 0.243 0.000 0.963 112 Q CA 0.832 56.800 55.803 0.275 0.000 0.894 112 Q CB -0.126 28.715 28.738 0.172 0.000 0.965 112 Q HN 1.176 nan 8.270 nan 0.000 0.475 113 G N 0.072 108.938 108.800 0.110 0.000 2.907 113 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 113 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 113 G C -0.715 174.117 174.900 -0.113 0.000 1.115 113 G CA -0.344 44.572 45.100 -0.308 0.000 0.760 113 G HN 0.086 nan 8.290 nan 0.000 0.620 114 T N 2.732 117.248 114.554 -0.064 0.000 2.770 114 T HA 0.509 4.859 4.350 0.000 0.000 0.283 114 T C 0.340 175.061 174.700 0.035 0.000 0.988 114 T CA -0.431 61.677 62.100 0.014 0.000 0.957 114 T CB 1.500 70.393 68.868 0.042 0.000 0.930 114 T HN 1.100 nan 8.240 nan 0.000 0.443 115 L N 5.842 127.076 121.223 0.018 0.000 2.410 115 L HA 0.507 4.847 4.340 0.000 0.000 0.273 115 L C -0.853 176.040 176.870 0.038 0.000 1.144 115 L CA 0.223 55.087 54.840 0.040 0.000 0.863 115 L CB 0.275 42.340 42.059 0.009 0.000 1.140 115 L HN 0.410 nan 8.230 nan 0.000 0.463 116 V N 4.760 124.725 119.914 0.085 0.000 2.443 116 V HA 0.472 4.592 4.120 0.000 0.000 0.293 116 V C 0.009 176.143 176.094 0.066 0.000 1.021 116 V CA -0.498 61.808 62.300 0.009 0.000 0.848 116 V CB 1.710 33.439 31.823 -0.158 0.000 0.998 116 V HN 0.876 nan 8.190 nan 0.000 0.424 117 T N 4.274 118.854 114.554 0.044 0.000 2.824 117 T HA 0.590 4.940 4.350 0.000 0.000 0.280 117 T C -0.338 174.400 174.700 0.064 0.000 0.995 117 T CA -0.432 61.717 62.100 0.082 0.000 1.009 117 T CB 1.814 70.740 68.868 0.098 0.000 0.955 117 T HN 0.326 nan 8.240 nan 0.000 0.452 118 V N 3.020 122.977 119.914 0.073 0.000 2.313 118 V HA 0.678 4.798 4.120 0.000 0.000 0.278 118 V C -0.023 176.099 176.094 0.047 0.000 1.017 118 V CA -0.483 61.842 62.300 0.043 0.000 0.823 118 V CB 1.105 32.947 31.823 0.032 0.000 1.010 118 V HN 0.923 nan 8.190 nan 0.000 0.443 119 S N 2.702 118.426 115.700 0.040 0.000 2.564 119 S HA 0.439 4.909 4.470 0.000 0.000 0.274 119 S C 0.873 175.481 174.600 0.013 0.000 1.124 119 S CA 0.129 58.346 58.200 0.028 0.000 0.869 119 S CB 2.254 65.483 63.200 0.049 0.000 1.105 119 S HN 0.875 nan 8.310 nan 0.000 0.472 120 S N 2.210 117.909 115.700 -0.001 0.000 2.593 120 S HA 0.287 4.757 4.470 0.000 0.000 0.217 120 S C 1.000 175.599 174.600 -0.001 0.000 0.966 120 S CA 0.078 58.276 58.200 -0.003 0.000 0.914 120 S CB -0.499 62.695 63.200 -0.010 0.000 0.776 120 S HN 0.945 nan 8.310 nan 0.000 0.523 121 G N 0.595 109.397 108.800 0.003 0.000 2.621 121 G HA2 0.508 4.468 3.960 0.000 0.000 0.271 121 G HA3 0.508 4.468 3.960 0.000 0.000 0.271 121 G C -0.699 174.213 174.900 0.021 0.000 1.236 121 G CA -0.521 44.584 45.100 0.007 0.000 0.958 121 G HN 0.314 nan 8.290 nan 0.000 0.512 122 S N -1.251 114.464 115.700 0.025 0.000 2.532 122 S HA 0.646 5.116 4.470 0.000 0.000 0.301 122 S C 0.522 175.150 174.600 0.047 0.000 1.083 122 S CA -0.110 58.108 58.200 0.030 0.000 1.025 122 S CB 1.377 64.588 63.200 0.019 0.000 1.056 122 S HN 1.100 nan 8.310 nan 0.000 0.494 123 A N 2.384 125.241 122.820 0.061 0.000 2.586 123 A HA 0.468 4.788 4.320 0.000 0.000 0.231 123 A C 0.286 177.917 177.584 0.079 0.000 1.055 123 A CA 0.385 52.479 52.037 0.095 0.000 0.756 123 A CB -0.366 18.694 19.000 0.100 0.000 0.988 123 A HN 1.334 nan 8.150 nan 0.000 0.509 124 S N 0.324 116.077 115.700 0.088 0.000 2.556 124 S HA 0.661 5.131 4.470 0.000 0.000 0.280 124 S C -0.465 174.045 174.600 -0.150 0.000 1.141 124 S CA -0.251 57.953 58.200 0.006 0.000 0.883 124 S CB 0.741 63.943 63.200 0.004 0.000 1.103 124 S HN 2.199 nan 8.310 nan 0.000 0.453 125 A N 3.093 125.811 122.820 -0.170 0.000 2.366 125 A HA 0.752 5.072 4.320 0.000 0.000 0.249 125 A C -2.256 175.155 177.584 -0.287 0.000 1.084 125 A CA -1.358 50.479 52.037 -0.333 0.000 0.794 125 A CB -0.576 18.343 19.000 -0.135 0.000 1.034 125 A HN 0.719 nan 8.150 nan 0.000 0.491 126 P HA 0.233 nan 4.420 nan 0.000 0.274 126 P C -0.609 176.578 177.300 -0.189 0.000 1.231 126 P CA 0.039 63.014 63.100 -0.207 0.000 0.790 126 P CB 0.784 32.246 31.700 -0.397 0.000 0.951 127 T N 2.902 117.362 114.554 -0.158 0.000 2.771 127 T HA 0.449 4.799 4.350 0.000 0.000 0.281 127 T C 0.226 174.638 174.700 -0.481 0.000 0.982 127 T CA -0.372 61.545 62.100 -0.305 0.000 0.978 127 T CB 0.271 68.992 68.868 -0.244 0.000 0.930 127 T HN 0.188 nan 8.240 nan 0.000 0.447 128 L N 3.558 124.453 121.223 -0.547 0.000 2.325 128 L HA 0.650 4.990 4.340 0.000 0.000 0.279 128 L C -0.928 175.523 176.870 -0.698 0.000 1.054 128 L CA -0.771 53.787 54.840 -0.471 0.000 0.804 128 L CB 0.788 42.687 42.059 -0.267 0.000 1.200 128 L HN 0.527 nan 8.230 nan 0.000 0.436 129 F N 2.568 122.542 119.950 0.041 0.000 2.547 129 F HA 0.452 4.979 4.527 0.000 0.000 0.316 129 F C -2.159 173.680 175.800 0.065 0.000 1.121 129 F CA -2.589 55.437 58.000 0.044 0.000 0.911 129 F CB 1.552 40.580 39.000 0.047 0.000 1.179 129 F HN 0.236 nan 8.300 nan 0.000 0.443 130 P HA 0.211 nan 4.420 nan 0.000 0.275 130 P C -0.883 176.530 177.300 0.187 0.000 1.227 130 P CA -0.102 63.117 63.100 0.198 0.000 0.781 130 P CB 1.373 33.167 31.700 0.155 0.000 0.906 131 L N 3.666 124.999 121.223 0.183 0.000 2.283 131 L HA 0.342 4.683 4.340 0.000 0.000 0.281 131 L C -0.179 176.752 176.870 0.102 0.000 1.033 131 L CA -0.870 54.047 54.840 0.127 0.000 0.848 131 L CB 1.316 43.445 42.059 0.116 0.000 1.226 131 L HN 0.107 nan 8.230 nan 0.000 0.429 132 V N 1.769 121.729 119.914 0.077 0.000 2.384 132 V HA 0.175 4.295 4.120 0.000 0.000 0.287 132 V C 1.089 177.207 176.094 0.039 0.000 1.020 132 V CA -0.306 62.031 62.300 0.062 0.000 0.850 132 V CB 1.598 33.460 31.823 0.066 0.000 0.987 132 V HN 0.760 nan 8.190 nan 0.000 0.436 133 S N 2.436 118.154 115.700 0.029 0.000 2.423 133 S HA -0.192 4.278 4.470 0.000 0.000 0.238 133 S C 1.121 175.730 174.600 0.015 0.000 1.028 133 S CA 1.246 59.457 58.200 0.017 0.000 1.000 133 S CB -0.611 62.596 63.200 0.012 0.000 0.797 133 S HN 1.503 nan 8.310 nan 0.000 0.487 144 V N 3.739 123.644 119.914 -0.015 0.000 2.483 144 V HA 0.862 4.982 4.120 0.000 0.000 0.295 144 V C 0.552 176.623 176.094 -0.038 0.000 1.035 144 V CA -0.377 61.912 62.300 -0.018 0.000 0.896 144 V CB 1.540 33.358 31.823 -0.008 0.000 0.986 144 V HN 1.070 nan 8.190 nan 0.000 0.447 145 A N 4.737 127.536 122.820 -0.036 0.000 2.274 145 A HA 0.794 5.114 4.320 0.000 0.000 0.309 145 A C -0.714 176.835 177.584 -0.058 0.000 1.226 145 A CA -0.412 51.590 52.037 -0.058 0.000 0.853 145 A CB 1.008 19.988 19.000 -0.034 0.000 1.146 145 A HN 0.660 nan 8.150 nan 0.000 0.518 146 V N 2.185 122.028 119.914 -0.119 0.000 2.540 146 V HA 0.792 4.912 4.120 0.000 0.000 0.302 146 V C 0.644 176.660 176.094 -0.131 0.000 1.035 146 V CA 0.153 62.395 62.300 -0.097 0.000 0.873 146 V CB 1.785 33.525 31.823 -0.138 0.000 0.992 146 V HN 1.251 nan 8.190 nan 0.000 0.428 147 G N 1.675 110.525 108.800 0.084 0.000 2.733 147 G HA2 0.634 4.594 3.960 0.000 0.000 0.288 147 G HA3 0.634 4.594 3.960 0.000 0.000 0.288 147 G C -1.626 173.564 174.900 0.484 0.000 1.373 147 G CA -0.579 44.657 45.100 0.227 0.000 0.895 147 G HN 0.828 nan 8.290 nan 0.000 0.479 148 c N 0.491 119.378 118.600 0.479 0.000 2.609 148 c HA 0.758 5.328 4.570 0.000 0.000 0.313 148 c C -0.745 173.500 174.090 0.258 0.000 1.175 148 c CA -0.693 55.833 56.329 0.330 0.000 1.434 148 c CB 0.302 42.917 42.510 0.174 0.000 2.005 148 c HN 0.688 nan 8.230 nan 0.000 0.471 149 L N 5.402 126.783 121.223 0.264 0.000 2.298 149 L HA 0.651 4.991 4.340 0.000 0.000 0.284 149 L C 0.263 177.310 176.870 0.295 0.000 1.013 149 L CA -0.125 54.888 54.840 0.289 0.000 0.824 149 L CB 1.419 43.658 42.059 0.300 0.000 1.221 149 L HN 0.934 nan 8.230 nan 0.000 0.418 150 A N 4.597 127.640 122.820 0.370 0.000 2.252 150 A HA 0.559 4.879 4.320 0.000 0.000 0.309 150 A C -0.510 177.311 177.584 0.395 0.000 1.285 150 A CA -0.356 51.819 52.037 0.231 0.000 0.900 150 A CB 1.096 20.136 19.000 0.067 0.000 1.157 150 A HN 0.707 nan 8.150 nan 0.000 0.536 151 Q N 1.218 121.191 119.800 0.287 0.000 2.301 151 Q HA 0.450 4.790 4.340 0.000 0.000 0.267 151 Q C -0.255 175.906 176.000 0.270 0.000 1.035 151 Q CA 0.171 56.158 55.803 0.306 0.000 0.856 151 Q CB 1.434 30.372 28.738 0.333 0.000 1.337 151 Q HN 0.828 nan 8.270 nan 0.000 0.450 152 D N 1.074 121.575 120.400 0.168 0.000 2.701 152 D HA -0.225 4.415 4.640 0.000 0.000 0.235 152 D C -1.339 175.033 176.300 0.120 0.000 1.155 152 D CA 1.145 55.198 54.000 0.089 0.000 0.649 152 D CB -1.135 39.713 40.800 0.080 0.000 1.050 152 D HN 0.378 nan 8.370 nan 0.000 0.425 153 F N -1.213 118.734 119.950 -0.005 0.000 2.483 153 F HA 0.828 5.355 4.527 0.000 0.000 0.329 153 F C -0.661 175.195 175.800 0.094 0.000 1.064 153 F CA -1.543 56.394 58.000 -0.106 0.000 0.986 153 F CB 1.282 40.115 39.000 -0.280 0.000 1.218 153 F HN -0.020 nan 8.300 nan 0.000 0.484 154 L N 3.119 124.527 121.223 0.308 0.000 2.666 154 L HA 0.479 4.819 4.340 0.000 0.000 0.259 154 L C -2.768 174.347 176.870 0.408 0.000 0.919 154 L CA -1.638 53.400 54.840 0.329 0.000 0.927 154 L CB 2.379 44.558 42.059 0.200 0.000 1.423 154 L HN 0.500 nan 8.230 nan 0.000 0.426 155 P HA 0.108 nan 4.420 nan 0.000 0.275 155 P C -0.916 176.483 177.300 0.166 0.000 1.266 155 P CA -0.148 63.051 63.100 0.166 0.000 0.793 155 P CB 0.562 32.288 31.700 0.043 0.000 1.074 156 D N 0.309 120.570 120.400 -0.230 0.000 2.545 156 D HA 0.163 4.803 4.640 0.000 0.000 0.227 156 D C -0.645 175.642 176.300 -0.022 0.000 1.150 156 D CA 0.035 53.858 54.000 -0.296 0.000 1.046 156 D CB -1.198 39.022 40.800 -0.968 0.000 1.098 156 D HN 0.217 nan 8.370 nan 0.000 0.502 157 S N 2.962 118.719 115.700 0.095 0.000 2.673 157 S HA 0.515 4.985 4.470 0.000 0.000 0.256 157 S C -0.468 174.097 174.600 -0.057 0.000 1.141 157 S CA -0.949 57.236 58.200 -0.025 0.000 1.109 157 S CB 0.493 63.614 63.200 -0.130 0.000 1.101 157 S HN 0.384 nan 8.310 nan 0.000 0.471 158 I N 1.722 122.265 120.570 -0.044 0.000 2.969 158 I HA 0.768 4.938 4.170 0.000 0.000 0.307 158 I C -1.369 174.656 176.117 -0.154 0.000 1.149 158 I CA -0.283 60.877 61.300 -0.234 0.000 1.008 158 I CB 2.489 40.163 38.000 -0.543 0.000 1.232 158 I HN 0.648 nan 8.210 nan 0.000 0.435 159 T N 5.023 119.418 114.554 -0.266 0.000 3.071 159 T HA 0.517 4.867 4.350 0.000 0.000 0.311 159 T C -1.221 173.339 174.700 -0.234 0.000 1.042 159 T CA -0.224 61.802 62.100 -0.124 0.000 1.028 159 T CB 0.805 69.618 68.868 -0.091 0.000 1.068 159 T HN 0.235 nan 8.240 nan 0.000 0.451 160 F N 2.139 122.063 119.950 -0.044 0.000 2.507 160 F HA 0.761 5.288 4.527 0.000 0.000 0.327 160 F C 0.766 176.537 175.800 -0.048 0.000 1.068 160 F CA -0.376 57.577 58.000 -0.078 0.000 0.965 160 F CB 2.077 41.083 39.000 0.010 0.000 1.192 160 F HN 0.595 nan 8.300 nan 0.000 0.476 161 S N 0.232 115.965 115.700 0.055 0.000 2.547 161 S HA 0.684 5.154 4.470 0.000 0.000 0.270 161 S C -2.050 172.518 174.600 -0.054 0.000 1.150 161 S CA -1.035 57.221 58.200 0.093 0.000 0.850 161 S CB 1.183 64.412 63.200 0.048 0.000 1.118 161 S HN 0.529 nan 8.310 nan 0.000 0.461 162 W N 0.779 122.084 121.300 0.010 0.000 2.883 162 W HA 0.707 5.368 4.660 0.000 0.000 0.335 162 W C -0.301 176.162 176.519 -0.093 0.000 1.083 162 W CA -0.507 56.816 57.345 -0.036 0.000 1.233 162 W CB 2.019 31.434 29.460 -0.075 0.000 1.412 162 W HN 0.651 nan 8.180 nan 0.000 0.490 163 K N 1.878 122.366 120.400 0.147 0.000 2.371 163 K HA 0.481 4.802 4.320 0.000 0.000 0.251 163 K C -0.949 175.685 176.600 0.056 0.000 0.934 163 K CA -1.033 55.292 56.287 0.064 0.000 0.798 163 K CB 2.189 34.742 32.500 0.087 0.000 1.204 163 K HN 0.348 nan 8.250 nan 0.000 0.427 164 Y N 1.395 121.779 120.300 0.139 0.000 2.258 164 Y HA -0.032 4.518 4.550 0.000 0.000 0.345 164 Y C 1.930 177.887 175.900 0.095 0.000 1.303 164 Y CA 0.096 58.260 58.100 0.106 0.000 1.537 164 Y CB 0.490 38.985 38.460 0.058 0.000 1.383 164 Y HN 0.596 nan 8.280 nan 0.000 0.606 165 K N 0.982 121.526 120.400 0.240 0.000 2.074 165 K HA -0.223 4.097 4.320 0.000 0.000 0.209 165 K C 0.743 177.415 176.600 0.120 0.000 1.048 165 K CA 1.737 58.092 56.287 0.114 0.000 0.926 165 K CB -0.282 32.180 32.500 -0.064 0.000 0.713 165 K HN 0.786 nan 8.250 nan 0.000 0.444 166 N N 1.143 119.912 118.700 0.115 0.000 2.509 166 N HA -0.081 4.659 4.740 0.000 0.000 0.239 166 N C -0.395 175.184 175.510 0.115 0.000 1.215 166 N CA 0.274 53.371 53.050 0.079 0.000 0.882 166 N CB -0.448 38.050 38.487 0.018 0.000 1.189 166 N HN 0.186 nan 8.380 nan 0.000 0.490 167 N N -0.522 118.264 118.700 0.143 0.000 2.586 167 N HA -0.193 4.547 4.740 0.000 0.000 0.244 167 N C -0.798 174.802 175.510 0.150 0.000 1.215 167 N CA 0.853 53.983 53.050 0.132 0.000 0.796 167 N CB -0.731 37.808 38.487 0.086 0.000 1.185 167 N HN 0.385 nan 8.380 nan 0.000 0.577 168 S N 0.682 116.510 115.700 0.213 0.000 2.592 168 S HA 0.126 4.596 4.470 0.000 0.000 0.271 168 S C 0.119 174.879 174.600 0.267 0.000 1.326 168 S CA -0.544 57.787 58.200 0.218 0.000 1.024 168 S CB 1.102 64.430 63.200 0.213 0.000 0.921 168 S HN 0.066 nan 8.310 nan 0.000 0.527 169 D N 1.446 121.953 120.400 0.179 0.000 2.345 169 D HA 0.221 4.861 4.640 0.000 0.000 0.247 169 D C -0.136 176.219 176.300 0.092 0.000 1.108 169 D CA 0.171 54.242 54.000 0.118 0.000 0.894 169 D CB 0.694 41.551 40.800 0.094 0.000 1.203 169 D HN 0.314 nan 8.370 nan 0.000 0.430 170 I N 1.151 121.688 120.570 -0.055 0.000 2.315 170 I HA 0.058 4.228 4.170 0.000 0.000 0.291 170 I C 0.510 176.616 176.117 -0.018 0.000 1.006 170 I CA -0.390 60.808 61.300 -0.170 0.000 1.265 170 I CB 1.315 39.050 38.000 -0.442 0.000 1.387 170 I HN 0.142 nan 8.210 nan 0.000 0.475 171 S N 4.657 120.362 115.700 0.008 0.000 2.520 171 S HA 0.447 4.917 4.470 0.000 0.000 0.324 171 S C -0.070 174.514 174.600 -0.025 0.000 1.069 171 S CA -0.267 57.942 58.200 0.016 0.000 1.121 171 S CB 0.774 63.994 63.200 0.034 0.000 0.971 171 S HN 0.628 nan 8.310 nan 0.000 0.463 172 S N 3.512 119.172 115.700 -0.068 0.000 2.690 172 S HA 0.259 4.729 4.470 0.000 0.000 0.227 172 S C -0.102 174.421 174.600 -0.129 0.000 0.750 172 S CA -0.255 57.884 58.200 -0.102 0.000 1.015 172 S CB -0.393 62.721 63.200 -0.143 0.000 1.556 172 S HN 0.862 nan 8.310 nan 0.000 0.487 173 T N 0.506 115.011 114.554 -0.082 0.000 2.819 173 T HA 0.792 5.142 4.350 0.000 0.000 0.271 173 T C -0.409 174.234 174.700 -0.095 0.000 0.986 173 T CA -0.906 61.145 62.100 -0.082 0.000 0.989 173 T CB 1.432 70.303 68.868 0.006 0.000 1.396 173 T HN 0.308 nan 8.240 nan 0.000 0.597 174 R N -0.514 119.904 120.500 -0.138 0.000 3.776 174 R HA 0.408 4.748 4.340 0.000 0.000 0.314 174 R C -0.359 175.729 176.300 -0.353 0.000 0.920 174 R CA -0.094 55.880 56.100 -0.208 0.000 1.117 174 R CB -0.014 30.141 30.300 -0.242 0.000 1.365 174 R HN 1.117 nan 8.270 nan 0.000 0.437 175 G N 2.971 111.648 108.800 -0.204 0.000 2.491 175 G HA2 0.347 4.307 3.960 0.000 0.000 0.242 175 G HA3 0.347 4.307 3.960 0.000 0.000 0.242 175 G C -0.641 174.098 174.900 -0.269 0.000 1.266 175 G CA -0.148 44.858 45.100 -0.158 0.000 0.844 175 G HN 0.310 nan 8.290 nan 0.000 0.571 176 F N 1.120 121.091 119.950 0.035 0.000 2.404 176 F HA 0.382 4.909 4.527 0.000 0.000 0.339 176 F C -1.454 174.414 175.800 0.113 0.000 1.105 176 F CA -1.754 56.282 58.000 0.060 0.000 1.087 176 F CB 1.397 40.424 39.000 0.045 0.000 1.143 176 F HN 0.246 nan 8.300 nan 0.000 0.491 177 P HA 0.093 nan 4.420 nan 0.000 0.268 177 P C -0.530 176.937 177.300 0.279 0.000 1.208 177 P CA -0.155 63.087 63.100 0.237 0.000 0.777 177 P CB 0.495 32.305 31.700 0.183 0.000 0.875 178 S N -0.054 115.816 115.700 0.283 0.000 2.589 178 S HA 0.272 4.742 4.470 0.000 0.000 0.265 178 S C -0.017 174.742 174.600 0.265 0.000 1.342 178 S CA -0.402 57.990 58.200 0.321 0.000 1.005 178 S CB 0.404 63.796 63.200 0.319 0.000 0.909 178 S HN 0.230 nan 8.310 nan 0.000 0.555 179 V N 2.249 122.298 119.914 0.225 0.000 2.588 179 V HA 0.396 4.516 4.120 0.000 0.000 0.304 179 V C -0.773 175.317 176.094 -0.008 0.000 1.042 179 V CA -0.760 61.612 62.300 0.120 0.000 0.877 179 V CB 1.803 33.676 31.823 0.083 0.000 0.996 179 V HN 0.679 nan 8.190 nan 0.000 0.425 180 L N 6.329 127.481 121.223 -0.119 0.000 2.292 180 L HA 0.702 5.042 4.340 0.000 0.000 0.284 180 L C -0.200 176.502 176.870 -0.280 0.000 1.065 180 L CA 0.307 54.877 54.840 -0.451 0.000 0.806 180 L CB 0.904 42.694 42.059 -0.447 0.000 1.175 180 L HN 0.744 nan 8.230 nan 0.000 0.431 181 R N 3.773 124.087 120.500 -0.310 0.000 2.518 181 R HA 0.483 4.823 4.340 0.000 0.000 0.287 181 R C 0.022 176.217 176.300 -0.175 0.000 1.135 181 R CA 0.072 56.064 56.100 -0.180 0.000 0.967 181 R CB 1.242 31.474 30.300 -0.113 0.000 1.212 181 R HN 0.984 nan 8.270 nan 0.000 0.422 182 G N 2.432 111.151 108.800 -0.135 0.000 2.338 182 G HA2 -0.192 3.768 3.960 0.000 0.000 0.296 182 G HA3 -0.192 3.768 3.960 0.000 0.000 0.296 182 G C 0.852 175.676 174.900 -0.126 0.000 1.040 182 G CA 0.751 45.787 45.100 -0.107 0.000 1.004 182 G HN 1.580 nan 8.290 nan 0.000 0.509 183 G N -1.555 107.142 108.800 -0.171 0.000 2.189 183 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 183 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 183 G C 0.497 175.275 174.900 -0.204 0.000 0.975 183 G CA 1.452 46.456 45.100 -0.162 0.000 0.644 183 G HN 1.072 nan 8.290 nan 0.000 0.537 184 K N -0.803 119.429 120.400 -0.280 0.000 2.400 184 K HA 0.695 5.015 4.320 0.000 0.000 0.246 184 K C -0.820 175.499 176.600 -0.468 0.000 0.995 184 K CA -0.817 55.328 56.287 -0.238 0.000 0.840 184 K CB 1.483 33.916 32.500 -0.111 0.000 1.293 184 K HN 0.114 nan 8.250 nan 0.000 0.445 185 Y N -0.507 119.494 120.300 -0.498 0.000 2.568 185 Y HA 0.667 5.217 4.550 0.000 0.000 0.327 185 Y C 0.118 175.549 175.900 -0.783 0.000 1.163 185 Y CA -0.877 56.814 58.100 -0.682 0.000 1.219 185 Y CB 1.890 39.820 38.460 -0.883 0.000 1.308 185 Y HN 0.658 nan 8.280 nan 0.000 0.503 186 A N 0.463 123.170 122.820 -0.187 0.000 2.515 186 A HA 0.957 5.277 4.320 0.000 0.000 0.298 186 A C -1.607 176.201 177.584 0.374 0.000 1.059 186 A CA -0.305 51.839 52.037 0.177 0.000 0.698 186 A CB 1.324 20.404 19.000 0.133 0.000 1.289 186 A HN 1.091 nan 8.150 nan 0.000 0.404 187 A N 0.391 123.548 122.820 0.561 0.000 2.574 187 A HA 0.913 5.233 4.320 0.000 0.000 0.297 187 A C -0.318 177.511 177.584 0.408 0.000 1.062 187 A CA 0.159 52.504 52.037 0.513 0.000 0.686 187 A CB 1.307 20.742 19.000 0.725 0.000 1.285 187 A HN 2.231 nan 8.150 nan 0.000 0.403 188 T N -1.307 113.368 114.554 0.202 0.000 2.924 188 T HA 0.822 5.172 4.350 0.000 0.000 0.291 188 T C -0.306 174.316 174.700 -0.131 0.000 1.045 188 T CA -0.254 61.859 62.100 0.022 0.000 1.015 188 T CB 1.709 70.527 68.868 -0.084 0.000 1.103 188 T HN 1.663 nan 8.240 nan 0.000 0.496 189 S N 0.965 116.497 115.700 -0.280 0.000 2.541 189 S HA 0.650 5.120 4.470 0.000 0.000 0.280 189 S C -1.492 173.206 174.600 0.162 0.000 1.112 189 S CA -0.703 57.362 58.200 -0.224 0.000 0.925 189 S CB 1.363 64.050 63.200 -0.854 0.000 1.067 189 S HN 1.088 nan 8.310 nan 0.000 0.479 190 Q N 1.444 121.304 119.800 0.099 0.000 2.456 190 Q HA 0.829 5.169 4.340 0.000 0.000 0.284 190 Q C -1.260 174.501 176.000 -0.399 0.000 1.061 190 Q CA -1.177 54.564 55.803 -0.103 0.000 0.799 190 Q CB 1.776 30.520 28.738 0.009 0.000 1.445 190 Q HN 0.604 nan 8.270 nan 0.000 0.411 191 V N -0.960 118.555 119.914 -0.664 0.000 2.914 191 V HA 0.738 4.858 4.120 0.000 0.000 0.314 191 V C -1.201 174.685 176.094 -0.346 0.000 1.084 191 V CA -1.086 60.844 62.300 -0.616 0.000 0.963 191 V CB 1.781 33.030 31.823 -0.957 0.000 1.025 191 V HN 0.732 nan 8.190 nan 0.000 0.432 192 L N 3.501 124.590 121.223 -0.224 0.000 2.298 192 L HA 0.634 4.974 4.340 0.000 0.000 0.284 192 L C -0.429 176.387 176.870 -0.090 0.000 1.013 192 L CA -0.020 54.743 54.840 -0.128 0.000 0.824 192 L CB 1.266 43.275 42.059 -0.083 0.000 1.221 192 L HN 0.628 nan 8.230 nan 0.000 0.418 193 L N 5.985 127.170 121.223 -0.062 0.000 2.317 193 L HA 0.580 4.920 4.340 0.000 0.000 0.281 193 L C -2.066 174.804 176.870 -0.001 0.000 1.024 193 L CA -2.034 52.799 54.840 -0.012 0.000 0.810 193 L CB 1.589 43.655 42.059 0.012 0.000 1.240 193 L HN 0.361 nan 8.230 nan 0.000 0.427 194 P HA -0.040 nan 4.420 nan 0.000 0.265 194 P C 0.619 177.922 177.300 0.005 0.000 1.193 194 P CA 0.105 63.208 63.100 0.004 0.000 0.765 194 P CB 1.135 32.839 31.700 0.006 0.000 0.823 195 S N 3.959 119.659 115.700 0.001 0.000 2.374 195 S HA -0.224 4.246 4.470 0.000 0.000 0.227 195 S C 1.674 176.276 174.600 0.003 0.000 1.037 195 S CA 1.248 59.449 58.200 0.002 0.000 1.024 195 S CB -0.577 62.623 63.200 0.000 0.000 0.861 195 S HN 0.325 nan 8.310 nan 0.000 0.456 196 K N 0.776 121.176 120.400 0.000 0.000 2.015 196 K HA -0.182 4.138 4.320 0.000 0.000 0.216 196 K C 1.829 178.428 176.600 -0.002 0.000 1.052 196 K CA 2.138 58.424 56.287 -0.002 0.000 0.937 196 K CB -0.710 31.788 32.500 -0.004 0.000 0.719 196 K HN 0.564 nan 8.250 nan 0.000 0.446 197 D N 0.397 120.796 120.400 -0.001 0.000 2.144 197 D HA -0.126 4.514 4.640 0.000 0.000 0.200 197 D C 2.013 178.316 176.300 0.004 0.000 0.978 197 D CA 1.258 55.256 54.000 -0.004 0.000 0.833 197 D CB -0.704 40.092 40.800 -0.006 0.000 0.961 197 D HN 0.216 nan 8.370 nan 0.000 0.470 198 V N 0.392 120.315 119.914 0.014 0.000 2.380 198 V HA -0.231 3.889 4.120 0.000 0.000 0.251 198 V C 1.920 178.022 176.094 0.013 0.000 1.063 198 V CA 1.966 64.278 62.300 0.020 0.000 1.055 198 V CB -1.141 30.695 31.823 0.022 0.000 0.657 198 V HN 0.266 nan 8.190 nan 0.000 0.455 199 M N -0.303 119.302 119.600 0.008 0.000 2.549 199 M HA 0.778 5.258 4.480 0.000 0.000 0.273 199 M C 0.493 176.793 176.300 0.000 0.000 1.213 199 M CA 0.652 55.955 55.300 0.005 0.000 0.976 199 M CB 0.607 33.210 32.600 0.005 0.000 1.457 199 M HN 0.295 nan 8.290 nan 0.000 0.485 200 A N 0.330 123.148 122.820 -0.004 0.000 3.367 200 A HA 0.706 5.026 4.320 0.000 0.000 0.208 200 A C -0.092 177.483 177.584 -0.015 0.000 1.043 200 A CA -0.381 51.651 52.037 -0.009 0.000 1.079 200 A CB -0.207 18.787 19.000 -0.009 0.000 1.314 200 A HN 0.549 nan 8.150 nan 0.000 0.668 201 G N -0.952 107.840 108.800 -0.014 0.000 2.696 201 G HA2 0.485 4.445 3.960 0.000 0.000 0.295 201 G HA3 0.485 4.445 3.960 0.000 0.000 0.295 201 G C 0.032 174.920 174.900 -0.021 0.000 1.398 201 G CA 0.342 45.428 45.100 -0.023 0.000 0.920 201 G HN 0.612 nan 8.290 nan 0.000 0.492 202 T N -0.361 114.176 114.554 -0.028 0.000 3.327 202 T HA 0.295 4.645 4.350 0.000 0.000 0.241 202 T C -0.544 174.134 174.700 -0.038 0.000 0.907 202 T CA -0.229 61.856 62.100 -0.026 0.000 0.931 202 T CB -0.695 68.158 68.868 -0.025 0.000 1.112 202 T HN 0.316 nan 8.240 nan 0.000 0.589 203 D N 1.498 121.876 120.400 -0.037 0.000 2.593 203 D HA 0.235 4.875 4.640 0.000 0.000 0.251 203 D C 0.218 176.491 176.300 -0.045 0.000 1.140 203 D CA -0.303 53.660 54.000 -0.061 0.000 0.855 203 D CB 2.158 42.930 40.800 -0.046 0.000 1.267 203 D HN 0.470 nan 8.370 nan 0.000 0.532 204 E N 1.332 121.485 120.200 -0.078 0.000 2.474 204 E HA 0.066 4.417 4.350 0.000 0.000 0.195 204 E C 0.684 177.329 176.600 0.075 0.000 1.039 204 E CA 0.239 56.641 56.400 0.004 0.000 0.881 204 E CB 0.246 29.976 29.700 0.049 0.000 0.970 204 E HN 0.582 nan 8.360 nan 0.000 0.486 205 H N -3.027 116.095 119.070 0.087 0.000 2.863 205 H HA 0.657 5.213 4.556 0.000 0.000 0.274 205 H C -1.370 174.041 175.328 0.137 0.000 1.457 205 H CA -1.091 55.020 56.048 0.105 0.000 1.151 205 H CB 0.477 30.295 29.762 0.092 0.000 1.844 205 H HN -0.101 nan 8.280 nan 0.000 0.562 206 V N 0.352 120.555 119.914 0.481 0.000 3.188 206 V HA 0.417 4.537 4.120 0.000 0.000 0.305 206 V C -0.979 175.341 176.094 0.376 0.000 1.232 206 V CA -0.764 61.772 62.300 0.393 0.000 1.043 206 V CB 2.577 34.568 31.823 0.280 0.000 1.068 206 V HN 0.646 nan 8.190 nan 0.000 0.439 207 V N 1.820 121.903 119.914 0.282 0.000 2.448 207 V HA 0.480 4.600 4.120 0.000 0.000 0.295 207 V C -0.174 175.865 176.094 -0.092 0.000 1.025 207 V CA -0.670 61.685 62.300 0.092 0.000 0.859 207 V CB 1.397 33.246 31.823 0.042 0.000 0.988 207 V HN 1.003 nan 8.190 nan 0.000 0.431 208 c N 6.006 124.362 118.600 -0.406 0.000 2.319 208 c HA 0.744 5.314 4.570 0.000 0.000 0.335 208 c C -0.131 173.648 174.090 -0.519 0.000 1.274 208 c CA -0.559 55.167 56.329 -1.005 0.000 1.806 208 c CB -0.095 41.721 42.510 -1.156 0.000 2.329 208 c HN 1.002 nan 8.230 nan 0.000 0.524 209 K N 4.603 124.720 120.400 -0.472 0.000 2.397 209 K HA 0.693 5.013 4.320 0.000 0.000 0.253 209 K C -0.806 175.588 176.600 -0.343 0.000 0.932 209 K CA -0.570 55.533 56.287 -0.306 0.000 0.795 209 K CB 2.107 34.487 32.500 -0.200 0.000 1.159 209 K HN 0.713 nan 8.250 nan 0.000 0.424 210 V N -0.714 118.966 119.914 -0.390 0.000 2.823 210 V HA 0.508 4.628 4.120 0.000 0.000 0.312 210 V C -0.961 174.917 176.094 -0.360 0.000 1.072 210 V CA -0.916 61.057 62.300 -0.545 0.000 0.937 210 V CB 1.786 33.148 31.823 -0.768 0.000 1.013 210 V HN 0.701 nan 8.190 nan 0.000 0.430 211 Q N 3.058 122.665 119.800 -0.321 0.000 2.312 211 Q HA 0.590 4.930 4.340 0.000 0.000 0.263 211 Q C -1.254 174.636 176.000 -0.183 0.000 0.995 211 Q CA -0.557 55.123 55.803 -0.205 0.000 0.853 211 Q CB 2.286 30.930 28.738 -0.156 0.000 1.300 211 Q HN 0.944 nan 8.270 nan 0.000 0.448 212 H N 2.035 120.971 119.070 -0.222 0.000 3.046 212 H HA 0.180 4.736 4.556 0.000 0.000 0.363 212 H C -2.419 172.839 175.328 -0.116 0.000 1.203 212 H CA -1.791 54.140 56.048 -0.196 0.000 1.169 212 H CB 2.457 32.067 29.762 -0.252 0.000 1.851 212 H HN 0.258 nan 8.280 nan 0.000 0.546 213 P HA -0.097 nan 4.420 nan 0.000 0.217 213 P C 0.752 178.057 177.300 0.008 0.000 1.148 213 P CA 1.190 64.164 63.100 -0.210 0.000 0.828 213 P CB 0.341 31.863 31.700 -0.298 0.000 0.783 214 N N -0.880 118.000 118.700 0.299 0.000 2.383 214 N HA 0.151 4.891 4.740 0.000 0.000 0.192 214 N C 0.495 176.064 175.510 0.097 0.000 1.141 214 N CA 0.636 53.813 53.050 0.211 0.000 0.851 214 N CB 0.390 39.019 38.487 0.236 0.000 0.976 214 N HN 0.119 nan 8.380 nan 0.000 0.465 215 G N 0.940 109.786 108.800 0.077 0.000 2.462 215 G HA2 -0.126 3.834 3.960 0.000 0.000 0.424 215 G HA3 -0.126 3.834 3.960 0.000 0.000 0.424 215 G C -1.339 173.536 174.900 -0.042 0.000 1.573 215 G CA -0.959 44.138 45.100 -0.005 0.000 0.913 215 G HN -0.008 nan 8.290 nan 0.000 0.672 216 N N 1.145 119.803 118.700 -0.070 0.000 2.513 216 N HA 0.674 5.414 4.740 0.000 0.000 0.274 216 N C 0.248 175.681 175.510 -0.127 0.000 1.189 216 N CA -0.038 52.946 53.050 -0.110 0.000 0.975 216 N CB 1.085 39.510 38.487 -0.102 0.000 1.157 216 N HN 0.629 nan 8.380 nan 0.000 0.465 217 K N 0.900 121.199 120.400 -0.169 0.000 2.522 217 K HA 0.500 4.820 4.320 0.000 0.000 0.275 217 K C -0.899 175.588 176.600 -0.189 0.000 1.006 217 K CA -0.633 55.551 56.287 -0.172 0.000 0.890 217 K CB 2.278 34.659 32.500 -0.197 0.000 1.475 217 K HN 0.512 nan 8.250 nan 0.000 0.441 218 E N 0.457 120.553 120.200 -0.172 0.000 2.433 218 E HA 0.491 4.841 4.350 0.000 0.000 0.278 218 E C -1.744 174.757 176.600 -0.165 0.000 0.976 218 E CA -0.843 55.452 56.400 -0.175 0.000 0.793 218 E CB 2.634 32.253 29.700 -0.136 0.000 1.311 218 E HN 0.280 nan 8.360 nan 0.000 0.460 219 K N 0.727 121.028 120.400 -0.166 0.000 2.557 219 K HA 0.389 4.709 4.320 0.000 0.000 0.261 219 K C -1.886 174.645 176.600 -0.115 0.000 0.932 219 K CA -0.577 55.630 56.287 -0.133 0.000 0.829 219 K CB 1.322 33.750 32.500 -0.120 0.000 1.358 219 K HN 0.345 nan 8.250 nan 0.000 0.430 220 N N 1.076 119.706 118.700 -0.117 0.000 2.458 220 N HA 0.283 5.023 4.740 0.000 0.000 0.270 220 N C -1.308 174.200 175.510 -0.003 0.000 1.102 220 N CA -0.250 52.711 53.050 -0.148 0.000 0.967 220 N CB 1.182 39.469 38.487 -0.333 0.000 1.078 220 N HN 0.200 nan 8.380 nan 0.000 0.471 221 V N 4.855 124.840 119.914 0.119 0.000 2.326 221 V HA 0.376 4.496 4.120 0.000 0.000 0.281 221 V C -2.148 174.081 176.094 0.225 0.000 1.015 221 V CA -1.939 60.479 62.300 0.198 0.000 0.823 221 V CB 1.357 33.383 31.823 0.339 0.000 1.009 221 V HN 0.600 nan 8.190 nan 0.000 0.436 222 P HA 0.148 nan 4.420 nan 0.000 0.266 222 P C -0.315 177.073 177.300 0.146 0.000 1.195 222 P CA -0.001 63.205 63.100 0.176 0.000 0.768 222 P CB 0.579 32.353 31.700 0.124 0.000 0.838 223 L N 5.703 127.003 121.223 0.129 0.000 2.371 223 L HA 0.220 4.560 4.340 0.000 0.000 0.272 223 L C -0.666 176.243 176.870 0.065 0.000 1.124 223 L CA -1.514 53.379 54.840 0.088 0.000 0.816 223 L CB 0.605 42.708 42.059 0.073 0.000 1.129 223 L HN 0.369 nan 8.230 nan 0.000 0.448 224 P HA -0.057 nan 4.420 nan 0.000 0.230 224 P C 0.383 177.701 177.300 0.031 0.000 1.158 224 P CA 0.552 63.675 63.100 0.037 0.000 0.769 224 P CB -0.130 31.587 31.700 0.028 0.000 0.807 225 V N 0.000 119.933 119.914 0.031 0.000 2.409 225 V HA 0.000 4.120 4.120 0.000 0.000 0.244 225 V CA 0.000 62.315 62.300 0.025 0.000 1.235 225 V CB 0.000 31.839 31.823 0.026 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556