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 1g3c_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.120 176.117 0.005 0.000 1.063 16 I CA 0.000 61.308 61.300 0.013 0.000 1.566 16 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 17 V N 4.322 124.248 119.914 0.020 0.000 2.435 17 V HA 0.647 4.767 4.120 0.000 0.000 0.290 17 V C 1.049 177.147 176.094 0.006 0.000 1.030 17 V CA 0.533 62.839 62.300 0.010 0.000 0.881 17 V CB 1.236 33.070 31.823 0.017 0.000 0.983 17 V HN 1.126 nan 8.190 nan 0.000 0.445 18 G N 3.549 112.346 108.800 -0.004 0.000 2.160 18 G HA2 -0.152 3.808 3.960 0.000 0.000 0.251 18 G HA3 -0.152 3.808 3.960 0.000 0.000 0.251 18 G C 0.477 175.384 174.900 0.011 0.000 1.008 18 G CA 0.263 45.356 45.100 -0.012 0.000 0.724 18 G HN 1.293 nan 8.290 nan 0.000 0.514 19 G N -0.760 108.049 108.800 0.015 0.000 2.606 19 G HA2 0.871 4.831 3.960 0.000 0.000 0.262 19 G HA3 0.871 4.831 3.960 0.000 0.000 0.262 19 G C -0.336 174.624 174.900 0.099 0.000 1.394 19 G CA -0.379 44.738 45.100 0.029 0.000 1.044 19 G HN 1.301 nan 8.290 nan 0.000 0.553 20 Y N -3.300 116.982 120.300 -0.032 0.000 2.609 20 Y HA 0.671 5.221 4.550 0.000 0.000 0.342 20 Y C -0.165 175.710 175.900 -0.041 0.000 1.058 20 Y CA -1.452 56.629 58.100 -0.031 0.000 1.055 20 Y CB 0.547 38.991 38.460 -0.026 0.000 1.292 20 Y HN 0.404 nan 8.280 nan 0.000 0.476 21 T N 1.726 116.324 114.554 0.074 0.000 2.784 21 T HA 0.073 4.423 4.350 0.000 0.000 0.291 21 T C 0.867 175.576 174.700 0.015 0.000 0.942 21 T CA -0.188 61.905 62.100 -0.012 0.000 1.161 21 T CB 0.134 69.024 68.868 0.037 0.000 0.885 21 T HN 0.918 nan 8.240 nan 0.000 0.534 22 c N 2.779 121.288 118.600 -0.152 0.000 2.413 22 c HA 0.310 4.880 4.570 0.000 0.000 0.276 22 c C 1.708 175.809 174.090 0.019 0.000 1.236 22 c CA 0.527 56.796 56.329 -0.100 0.000 1.735 22 c CB -1.635 40.754 42.510 -0.202 0.000 2.031 22 c HN 1.242 nan 8.230 nan 0.000 0.474 23 G N -0.900 107.896 108.800 -0.006 0.000 2.742 23 G HA2 0.432 4.392 3.960 0.000 0.000 0.686 23 G HA3 0.432 4.392 3.960 0.000 0.000 0.686 23 G C -0.498 174.402 174.900 -0.001 0.000 1.220 23 G CA -0.478 44.631 45.100 0.016 0.000 0.783 23 G HN 1.066 nan 8.290 nan 0.000 0.646 24 A N 2.237 125.065 122.820 0.014 0.000 2.561 24 A HA 0.452 4.772 4.320 0.000 0.000 0.251 24 A C 1.495 179.084 177.584 0.008 0.000 1.062 24 A CA 1.171 53.220 52.037 0.020 0.000 0.761 24 A CB -0.243 18.774 19.000 0.029 0.000 0.986 24 A HN 2.015 nan 8.150 nan 0.000 0.510 25 N N 1.073 119.775 118.700 0.004 0.000 2.714 25 N HA -0.197 4.543 4.740 0.000 0.000 0.250 25 N C 0.876 176.364 175.510 -0.035 0.000 1.117 25 N CA 1.614 54.657 53.050 -0.011 0.000 0.719 25 N CB -1.799 36.693 38.487 0.007 0.000 1.081 25 N HN 1.072 nan 8.380 nan 0.000 0.557 26 T N -4.037 110.486 114.554 -0.051 0.000 3.100 26 T HA 0.221 4.571 4.350 0.000 0.000 0.253 26 T C 0.833 175.470 174.700 -0.104 0.000 1.118 26 T CA 0.399 62.471 62.100 -0.047 0.000 1.058 26 T CB 0.428 69.285 68.868 -0.019 0.000 0.953 26 T HN 0.039 nan 8.240 nan 0.000 0.515 27 V N 3.524 123.315 119.914 -0.206 0.000 2.320 27 V HA 0.293 4.413 4.120 0.000 0.000 0.257 27 V C -1.574 174.221 176.094 -0.498 0.000 0.996 27 V CA -1.675 60.348 62.300 -0.461 0.000 0.928 27 V CB 1.122 32.646 31.823 -0.499 0.000 1.169 27 V HN 0.162 nan 8.190 nan 0.000 0.475 28 P HA -0.171 nan 4.420 nan 0.000 0.223 28 P C 1.015 178.270 177.300 -0.075 0.000 1.144 28 P CA 1.416 64.441 63.100 -0.124 0.000 0.783 28 P CB 0.080 31.778 31.700 -0.005 0.000 0.771 29 Y N -1.310 119.017 120.300 0.045 0.000 2.482 29 Y HA 0.390 4.940 4.550 0.000 0.000 0.270 29 Y C 1.193 177.132 175.900 0.065 0.000 1.152 29 Y CA -1.147 56.985 58.100 0.053 0.000 1.292 29 Y CB -1.346 37.141 38.460 0.045 0.000 1.070 29 Y HN -0.136 nan 8.280 nan 0.000 0.528 30 Q N 2.774 122.469 119.800 -0.174 0.000 2.313 30 Q HA 0.424 4.764 4.340 0.000 0.000 0.266 30 Q C -0.454 175.638 176.000 0.152 0.000 0.989 30 Q CA -0.400 55.400 55.803 -0.005 0.000 0.890 30 Q CB 1.223 29.850 28.738 -0.185 0.000 1.200 30 Q HN 0.355 nan 8.270 nan 0.000 0.396 31 V N 0.856 120.896 119.914 0.210 0.000 2.960 31 V HA 0.853 4.973 4.120 0.000 0.000 0.315 31 V C -0.793 175.453 176.094 0.253 0.000 1.087 31 V CA -0.687 61.730 62.300 0.196 0.000 0.982 31 V CB 2.091 33.976 31.823 0.103 0.000 1.039 31 V HN 0.731 nan 8.190 nan 0.000 0.437 32 S N 2.954 118.702 115.700 0.081 0.000 2.478 32 S HA 0.685 5.155 4.470 0.000 0.000 0.312 32 S C -0.710 173.755 174.600 -0.224 0.000 1.094 32 S CA -0.736 57.450 58.200 -0.023 0.000 1.081 32 S CB 0.614 63.597 63.200 -0.362 0.000 1.007 32 S HN 0.805 nan 8.310 nan 0.000 0.475 33 L N 4.867 125.824 121.223 -0.443 0.000 2.290 33 L HA 0.482 4.822 4.340 0.000 0.000 0.284 33 L C 0.423 176.796 176.870 -0.827 0.000 1.078 33 L CA -0.520 53.912 54.840 -0.679 0.000 0.815 33 L CB 0.898 42.346 42.059 -1.018 0.000 1.162 33 L HN 0.725 nan 8.230 nan 0.000 0.435 38 G N 0.555 109.266 108.800 -0.149 0.000 2.176 38 G HA2 -0.062 3.898 3.960 0.000 0.000 0.232 38 G HA3 -0.062 3.898 3.960 0.000 0.000 0.232 38 G C -0.193 174.808 174.900 0.168 0.000 0.986 38 G CA 0.649 45.768 45.100 0.032 0.000 0.643 38 G HN 2.079 nan 8.290 nan 0.000 0.522 39 Y N -2.638 117.635 120.300 -0.045 0.000 2.687 39 Y HA 0.669 5.219 4.550 0.000 0.000 0.338 39 Y C -0.601 175.290 175.900 -0.016 0.000 1.189 39 Y CA -1.469 56.604 58.100 -0.045 0.000 1.097 39 Y CB 0.066 38.499 38.460 -0.045 0.000 1.342 39 Y HN 0.490 nan 8.280 nan 0.000 0.461 40 H N 2.528 121.540 119.070 -0.097 0.000 2.722 40 H HA 0.400 4.956 4.556 0.000 0.000 0.328 40 H C -0.096 175.205 175.328 -0.046 0.000 1.067 40 H CA 0.197 56.112 56.048 -0.221 0.000 1.447 40 H CB 0.639 30.245 29.762 -0.260 0.000 1.469 40 H HN 0.664 nan 8.280 nan 0.000 0.544 41 F N 1.060 120.542 119.950 -0.780 0.000 2.834 41 F HA 0.448 4.976 4.527 0.000 0.000 0.332 41 F C -0.608 174.923 175.800 -0.449 0.000 1.056 41 F CA -0.748 56.983 58.000 -0.449 0.000 1.178 41 F CB -0.006 38.811 39.000 -0.304 0.000 1.037 41 F HN 0.472 nan 8.300 nan 0.000 0.580 42 c N 0.526 118.409 118.600 -1.195 0.000 3.312 42 c HA 0.759 5.329 4.570 0.000 0.000 0.332 42 c C 0.580 174.437 174.090 -0.389 0.000 1.340 42 c CA -0.552 55.422 56.329 -0.591 0.000 1.265 42 c CB 1.168 43.407 42.510 -0.452 0.000 1.563 42 c HN 0.711 nan 8.230 nan 0.000 0.471 43 G N -0.080 108.706 108.800 -0.024 0.000 2.613 43 G HA2 0.848 4.809 3.960 0.000 0.000 0.303 43 G HA3 0.848 4.809 3.960 0.000 0.000 0.303 43 G C -0.304 174.621 174.900 0.043 0.000 1.312 43 G CA 0.151 45.335 45.100 0.141 0.000 1.036 43 G HN 1.468 nan 8.290 nan 0.000 0.513 44 G N -1.851 107.010 108.800 0.102 0.000 2.506 44 G HA2 0.522 4.483 3.960 0.000 0.000 0.292 44 G HA3 0.522 4.483 3.960 0.000 0.000 0.292 44 G C -1.404 173.584 174.900 0.145 0.000 1.425 44 G CA -0.299 44.854 45.100 0.088 0.000 0.788 44 G HN 0.878 nan 8.290 nan 0.000 0.490 45 S N -0.653 115.137 115.700 0.149 0.000 2.532 45 S HA 0.540 5.010 4.470 0.000 0.000 0.299 45 S C -0.839 173.864 174.600 0.171 0.000 1.105 45 S CA -0.503 57.816 58.200 0.199 0.000 1.018 45 S CB 1.739 65.038 63.200 0.166 0.000 1.021 45 S HN 0.752 nan 8.310 nan 0.000 0.483 46 L N 4.882 126.223 121.223 0.197 0.000 2.313 46 L HA 0.454 4.794 4.340 0.000 0.000 0.282 46 L C 0.607 177.564 176.870 0.144 0.000 1.092 46 L CA 0.207 55.145 54.840 0.164 0.000 0.831 46 L CB 0.139 42.294 42.059 0.160 0.000 1.159 46 L HN 0.819 nan 8.230 nan 0.000 0.442 47 I N 1.007 121.660 120.570 0.137 0.000 4.070 47 I HA 0.427 4.597 4.170 0.000 0.000 0.328 47 I C -0.174 176.003 176.117 0.100 0.000 1.298 47 I CA -0.190 61.169 61.300 0.099 0.000 1.173 47 I CB -0.092 37.956 38.000 0.080 0.000 1.051 47 I HN 0.701 nan 8.210 nan 0.000 0.409 48 N N -0.486 118.297 118.700 0.139 0.000 3.261 48 N HA 0.081 4.821 4.740 0.000 0.000 0.248 48 N C 0.416 176.010 175.510 0.140 0.000 1.498 48 N CA -0.091 53.038 53.050 0.132 0.000 0.884 48 N CB 0.586 39.158 38.487 0.142 0.000 1.428 48 N HN -0.097 nan 8.380 nan 0.000 0.517 49 S N -1.410 114.359 115.700 0.114 0.000 2.465 49 S HA -0.168 4.302 4.470 0.000 0.000 0.241 49 S C 0.637 175.275 174.600 0.064 0.000 1.000 49 S CA 1.179 59.428 58.200 0.083 0.000 0.964 49 S CB -0.487 62.750 63.200 0.062 0.000 0.763 49 S HN 0.625 nan 8.310 nan 0.000 0.512 50 Q N -1.257 118.601 119.800 0.097 0.000 2.140 50 Q HA 0.269 4.609 4.340 0.000 0.000 0.227 50 Q C -1.289 174.575 176.000 -0.226 0.000 0.798 50 Q CA -0.225 55.541 55.803 -0.063 0.000 0.987 50 Q CB 0.719 29.387 28.738 -0.116 0.000 1.161 50 Q HN 0.616 nan 8.270 nan 0.000 0.480 51 W N 0.355 121.662 121.300 0.012 0.000 2.915 51 W HA 0.560 5.220 4.660 0.001 0.000 0.337 51 W C -0.692 175.842 176.519 0.024 0.000 1.102 51 W CA -0.600 56.751 57.345 0.010 0.000 1.224 51 W CB 1.450 30.907 29.460 -0.005 0.000 1.416 51 W HN -0.357 nan 8.180 nan 0.000 0.503 52 V N 3.203 123.279 119.914 0.269 0.000 2.735 52 V HA 0.586 4.706 4.120 0.000 0.000 0.310 52 V C -0.947 175.264 176.094 0.196 0.000 1.061 52 V CA -1.208 61.202 62.300 0.182 0.000 0.913 52 V CB 1.934 33.818 31.823 0.101 0.000 1.005 52 V HN 0.321 nan 8.190 nan 0.000 0.428 53 V N 3.640 123.647 119.914 0.155 0.000 2.513 53 V HA 0.883 5.003 4.120 0.000 0.000 0.299 53 V C -0.107 176.048 176.094 0.101 0.000 1.035 53 V CA 0.488 62.872 62.300 0.140 0.000 0.889 53 V CB 1.872 33.772 31.823 0.129 0.000 0.988 53 V HN 1.052 nan 8.190 nan 0.000 0.440 54 S N 4.415 120.161 115.700 0.078 0.000 2.880 54 S HA 0.892 5.363 4.470 0.000 0.000 0.308 54 S C -0.502 174.090 174.600 -0.013 0.000 1.195 54 S CA -0.005 58.212 58.200 0.028 0.000 0.866 54 S CB 1.604 64.805 63.200 0.001 0.000 1.254 54 S HN 1.530 nan 8.310 nan 0.000 0.571 55 A N 0.502 123.268 122.820 -0.090 0.000 2.303 55 A HA 0.766 5.087 4.320 0.000 0.000 0.317 55 A C 1.128 178.576 177.584 -0.226 0.000 1.149 55 A CA 0.136 52.078 52.037 -0.160 0.000 0.822 55 A CB 0.507 19.342 19.000 -0.275 0.000 1.131 55 A HN 1.337 nan 8.150 nan 0.000 0.493 56 A N 0.943 123.588 122.820 -0.292 0.000 1.972 56 A HA -0.144 4.176 4.320 0.000 0.000 0.219 56 A C 1.696 179.023 177.584 -0.428 0.000 1.169 56 A CA 1.724 53.456 52.037 -0.508 0.000 0.635 56 A CB -0.967 17.344 19.000 -1.148 0.000 0.810 56 A HN 1.070 nan 8.150 nan 0.000 0.446 57 H N -2.292 116.625 119.070 -0.255 0.000 2.563 57 H HA 0.021 4.578 4.556 0.000 0.000 0.272 57 H C 1.224 176.596 175.328 0.074 0.000 1.005 57 H CA 1.115 57.163 56.048 0.000 0.000 1.171 57 H CB -0.611 29.224 29.762 0.122 0.000 1.351 57 H HN 0.400 nan 8.280 nan 0.000 0.602 58 c N 0.766 119.250 118.600 -0.193 0.000 2.697 58 c HA 0.089 4.659 4.570 0.000 0.000 0.267 58 c C 0.826 174.988 174.090 0.119 0.000 1.278 58 c CA -0.684 55.645 56.329 0.000 0.000 1.708 58 c CB -1.897 40.582 42.510 -0.052 0.000 1.860 58 c HN 0.561 nan 8.230 nan 0.000 0.589 59 Y N 4.059 124.343 120.300 -0.028 0.000 2.702 59 Y HA 0.336 4.887 4.550 0.000 0.000 0.336 59 Y C 0.478 176.347 175.900 -0.052 0.000 1.235 59 Y CA 0.590 58.678 58.100 -0.019 0.000 1.492 59 Y CB 0.137 38.575 38.460 -0.036 0.000 1.308 59 Y HN 0.476 nan 8.280 nan 0.000 0.589 60 K N 2.359 122.039 120.400 -1.199 0.000 2.736 60 K HA 0.444 4.764 4.320 0.000 0.000 0.290 60 K C -1.549 174.548 176.600 -0.838 0.000 1.033 60 K CA -0.650 55.061 56.287 -0.959 0.000 0.852 60 K CB 0.340 32.464 32.500 -0.628 0.000 1.494 60 K HN 0.616 nan 8.250 nan 0.000 0.378 61 S N -0.431 114.960 115.700 -0.516 0.000 2.617 61 S HA 0.587 5.057 4.470 0.000 0.000 0.269 61 S C 0.890 175.359 174.600 -0.218 0.000 1.292 61 S CA 0.189 58.218 58.200 -0.285 0.000 1.010 61 S CB 0.809 63.920 63.200 -0.149 0.000 0.944 61 S HN 1.741 nan 8.310 nan 0.000 0.536 62 G N 0.729 109.446 108.800 -0.139 0.000 2.256 62 G HA2 -0.200 3.760 3.960 0.000 0.000 0.272 62 G HA3 -0.200 3.760 3.960 0.000 0.000 0.272 62 G C -0.234 174.601 174.900 -0.109 0.000 1.076 62 G CA 0.002 45.035 45.100 -0.112 0.000 0.882 62 G HN 0.794 nan 8.290 nan 0.000 0.497 63 I N 0.185 120.703 120.570 -0.086 0.000 2.365 63 I HA 0.375 4.545 4.170 0.000 0.000 0.291 63 I C 0.697 176.776 176.117 -0.064 0.000 1.004 63 I CA -0.365 60.914 61.300 -0.035 0.000 1.311 63 I CB 1.513 39.518 38.000 0.008 0.000 1.401 63 I HN 0.470 nan 8.210 nan 0.000 0.491 64 Q N 6.503 126.247 119.800 -0.095 0.000 3.018 64 Q HA 0.673 5.013 4.340 0.000 0.000 0.209 64 Q C -1.076 174.824 176.000 -0.166 0.000 1.036 64 Q CA -0.827 54.899 55.803 -0.129 0.000 0.886 64 Q CB 1.805 30.436 28.738 -0.177 0.000 2.058 64 Q HN 0.555 nan 8.270 nan 0.000 0.452 65 R N 0.614 121.038 120.500 -0.126 0.000 3.008 65 R HA 0.321 4.661 4.340 0.000 0.000 0.284 65 R C -1.324 175.003 176.300 0.045 0.000 1.187 65 R CA -0.191 55.874 56.100 -0.059 0.000 1.139 65 R CB 0.562 30.675 30.300 -0.312 0.000 1.273 65 R HN 0.499 nan 8.270 nan 0.000 0.410 70 E N 0.235 120.529 120.200 0.157 0.000 2.319 70 E HA 0.443 4.793 4.350 0.000 0.000 0.268 70 E C 0.040 176.822 176.600 0.303 0.000 1.050 70 E CA -0.256 56.245 56.400 0.169 0.000 0.878 70 E CB 2.591 32.304 29.700 0.023 0.000 1.066 70 E HN 0.185 nan 8.360 nan 0.000 0.406 71 D N 0.857 121.408 120.400 0.252 0.000 3.045 71 D HA -0.043 4.597 4.640 0.000 0.000 0.196 71 D C -0.206 176.292 176.300 0.330 0.000 1.520 71 D CA -0.084 54.094 54.000 0.298 0.000 1.466 71 D CB 0.151 41.039 40.800 0.145 0.000 1.152 71 D HN 0.368 nan 8.370 nan 0.000 0.254 72 N N 0.728 119.524 118.700 0.159 0.000 2.402 72 N HA 0.154 4.895 4.740 0.000 0.000 0.252 72 N C 1.371 176.876 175.510 -0.008 0.000 1.118 72 N CA -0.096 53.015 53.050 0.101 0.000 0.945 72 N CB 0.499 39.026 38.487 0.067 0.000 1.147 72 N HN 0.306 nan 8.380 nan 0.000 0.495 73 I N 0.428 120.904 120.570 -0.157 0.000 3.444 73 I HA 0.026 4.196 4.170 0.000 0.000 0.287 73 I C 0.250 176.272 176.117 -0.158 0.000 1.302 73 I CA 0.703 61.812 61.300 -0.317 0.000 1.368 73 I CB -0.193 37.374 38.000 -0.721 0.000 1.048 73 I HN 0.489 nan 8.210 nan 0.000 0.487 74 N N -0.014 118.645 118.700 -0.069 0.000 2.220 74 N HA 0.254 4.994 4.740 0.000 0.000 0.195 74 N C -0.529 174.984 175.510 0.005 0.000 1.123 74 N CA -0.075 52.959 53.050 -0.026 0.000 0.874 74 N CB 1.347 39.829 38.487 -0.007 0.000 0.995 74 N HN 0.102 nan 8.380 nan 0.000 0.498 75 V N 1.211 121.133 119.914 0.013 0.000 2.709 75 V HA 0.291 4.411 4.120 0.000 0.000 0.308 75 V C -0.334 175.779 176.094 0.032 0.000 1.062 75 V CA -0.920 61.395 62.300 0.024 0.000 0.901 75 V CB 2.479 34.316 31.823 0.022 0.000 1.003 75 V HN -0.260 nan 8.190 nan 0.000 0.425 76 V N 4.242 124.172 119.914 0.027 0.000 2.387 76 V HA 0.215 4.335 4.120 0.000 0.000 0.260 76 V C 0.924 177.014 176.094 -0.007 0.000 1.054 76 V CA 0.224 62.527 62.300 0.005 0.000 0.967 76 V CB 0.585 32.391 31.823 -0.028 0.000 1.036 76 V HN 1.030 nan 8.190 nan 0.000 0.481 77 E N 3.485 123.684 120.200 -0.002 0.000 2.460 77 E HA 0.421 4.771 4.350 0.000 0.000 0.200 77 E C 0.944 177.537 176.600 -0.012 0.000 1.011 77 E CA 0.459 56.859 56.400 0.000 0.000 0.912 77 E CB 0.850 30.561 29.700 0.017 0.000 0.953 77 E HN 0.919 nan 8.360 nan 0.000 0.494 78 G N 1.199 109.981 108.800 -0.030 0.000 2.576 78 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 78 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 78 G C -0.120 174.763 174.900 -0.030 0.000 1.242 78 G CA -0.422 44.654 45.100 -0.040 0.000 0.819 78 G HN 0.045 nan 8.290 nan 0.000 0.655 79 N N -1.510 117.167 118.700 -0.039 0.000 2.980 79 N HA -0.144 4.597 4.740 0.000 0.000 0.219 79 N C 0.467 175.963 175.510 -0.023 0.000 0.883 79 N CA 2.067 55.104 53.050 -0.021 0.000 1.018 79 N CB -0.828 37.660 38.487 0.002 0.000 1.041 79 N HN 0.912 nan 8.380 nan 0.000 0.592 80 E N 1.285 121.450 120.200 -0.058 0.000 2.383 80 E HA 0.335 4.685 4.350 0.000 0.000 0.264 80 E C 0.104 176.628 176.600 -0.127 0.000 1.050 80 E CA 0.442 56.808 56.400 -0.057 0.000 0.896 80 E CB 0.647 30.279 29.700 -0.114 0.000 0.982 80 E HN 0.118 nan 8.360 nan 0.000 0.424 81 Q N 1.780 121.581 119.800 0.001 0.000 2.275 81 Q HA 0.339 4.680 4.340 0.000 0.000 0.266 81 Q C -1.337 174.818 176.000 0.258 0.000 1.002 81 Q CA -0.612 55.199 55.803 0.014 0.000 0.761 81 Q CB 1.229 29.988 28.738 0.034 0.000 1.255 81 Q HN 0.370 nan 8.270 nan 0.000 0.446 82 F N 3.522 123.450 119.950 -0.036 0.000 2.385 82 F HA 0.551 5.078 4.527 0.000 0.000 0.360 82 F C 0.066 175.840 175.800 -0.043 0.000 1.122 82 F CA -1.198 56.775 58.000 -0.046 0.000 1.090 82 F CB 0.663 39.634 39.000 -0.048 0.000 1.150 82 F HN 0.342 nan 8.300 nan 0.000 0.472 83 I N 2.029 122.673 120.570 0.124 0.000 2.533 83 I HA 0.255 4.425 4.170 0.000 0.000 0.290 83 I C -0.059 176.054 176.117 -0.007 0.000 1.056 83 I CA -0.593 60.732 61.300 0.042 0.000 1.057 83 I CB 2.191 40.200 38.000 0.015 0.000 1.240 83 I HN 0.318 nan 8.210 nan 0.000 0.423 84 S N 3.593 119.282 115.700 -0.018 0.000 2.585 84 S HA 0.454 4.925 4.470 0.000 0.000 0.273 84 S C 0.283 174.846 174.600 -0.060 0.000 1.339 84 S CA -0.642 57.533 58.200 -0.041 0.000 1.028 84 S CB 1.202 64.381 63.200 -0.035 0.000 0.906 84 S HN 0.684 nan 8.310 nan 0.000 0.528 85 A N 1.864 124.645 122.820 -0.065 0.000 2.366 85 A HA 0.429 4.749 4.320 0.000 0.000 0.272 85 A C 1.243 178.780 177.584 -0.077 0.000 1.135 85 A CA -0.370 51.620 52.037 -0.078 0.000 0.804 85 A CB 0.165 19.132 19.000 -0.055 0.000 1.064 85 A HN 0.887 nan 8.150 nan 0.000 0.499 86 S N 1.718 117.351 115.700 -0.112 0.000 2.439 86 S HA 0.127 4.597 4.470 0.000 0.000 0.224 86 S C 0.513 175.071 174.600 -0.070 0.000 1.029 86 S CA 0.799 58.941 58.200 -0.095 0.000 0.946 86 S CB -0.366 62.756 63.200 -0.129 0.000 0.797 86 S HN 0.927 nan 8.310 nan 0.000 0.504 87 K N -0.303 120.048 120.400 -0.083 0.000 2.578 87 K HA 0.620 4.940 4.320 0.000 0.000 0.269 87 K C -1.767 174.846 176.600 0.021 0.000 0.941 87 K CA -0.662 55.616 56.287 -0.015 0.000 0.847 87 K CB 1.470 33.963 32.500 -0.011 0.000 1.397 87 K HN -0.079 nan 8.250 nan 0.000 0.422 88 S N 2.096 117.867 115.700 0.118 0.000 2.519 88 S HA 0.537 5.007 4.470 0.000 0.000 0.309 88 S C -0.575 174.124 174.600 0.164 0.000 1.100 88 S CA -0.803 57.507 58.200 0.182 0.000 1.059 88 S CB 0.516 63.909 63.200 0.321 0.000 1.008 88 S HN 0.506 nan 8.310 nan 0.000 0.478 89 I N 3.243 123.922 120.570 0.182 0.000 2.405 89 I HA 0.290 4.460 4.170 0.000 0.000 0.280 89 I C -0.500 175.732 176.117 0.192 0.000 1.027 89 I CA -0.698 60.704 61.300 0.169 0.000 1.161 89 I CB 1.195 39.318 38.000 0.205 0.000 1.300 89 I HN 0.254 nan 8.210 nan 0.000 0.463 90 V N 5.210 125.161 119.914 0.062 0.000 2.686 90 V HA 0.051 4.171 4.120 0.000 0.000 0.295 90 V C 0.764 176.927 176.094 0.115 0.000 1.055 90 V CA -0.404 61.908 62.300 0.019 0.000 1.050 90 V CB 0.863 32.595 31.823 -0.151 0.000 0.984 90 V HN 0.584 nan 8.190 nan 0.000 0.482 91 H N 6.859 125.905 119.070 -0.039 0.000 3.034 91 H HA 0.025 4.581 4.556 0.000 0.000 0.324 91 H C -1.716 173.586 175.328 -0.043 0.000 1.015 91 H CA -1.083 54.839 56.048 -0.209 0.000 1.429 91 H CB 1.511 30.952 29.762 -0.534 0.000 1.429 91 H HN 0.404 nan 8.280 nan 0.000 0.585 92 P HA -0.091 nan 4.420 nan 0.000 0.219 92 P C 0.708 178.087 177.300 0.132 0.000 1.146 92 P CA 1.242 64.357 63.100 0.025 0.000 0.808 92 P CB 0.408 32.091 31.700 -0.027 0.000 0.779 93 S N -2.678 113.218 115.700 0.326 0.000 2.582 93 S HA 0.095 4.565 4.470 0.000 0.000 0.234 93 S C 0.156 174.835 174.600 0.130 0.000 0.961 93 S CA -0.551 57.771 58.200 0.204 0.000 0.953 93 S CB -0.789 62.518 63.200 0.179 0.000 0.800 93 S HN 0.131 nan 8.310 nan 0.000 0.471 94 Y N 3.810 124.136 120.300 0.043 0.000 2.620 94 Y HA 0.225 4.775 4.550 0.001 0.000 0.330 94 Y C 0.122 176.004 175.900 -0.029 0.000 1.186 94 Y CA -0.400 57.682 58.100 -0.030 0.000 1.467 94 Y CB 0.215 38.668 38.460 -0.012 0.000 1.262 94 Y HN 0.055 nan 8.280 nan 0.000 0.550 95 N N 3.757 122.060 118.700 -0.662 0.000 2.479 95 N HA 0.070 4.811 4.740 0.000 0.000 0.261 95 N C 0.220 175.173 175.510 -0.928 0.000 0.979 95 N CA 0.262 52.938 53.050 -0.625 0.000 0.930 95 N CB 1.459 39.757 38.487 -0.314 0.000 1.172 95 N HN 0.800 nan 8.380 nan 0.000 0.499 96 S N 3.101 118.274 115.700 -0.878 0.000 2.474 96 S HA -0.061 4.409 4.470 0.000 0.000 0.235 96 S C 0.948 175.361 174.600 -0.313 0.000 0.997 96 S CA 0.737 58.604 58.200 -0.555 0.000 0.949 96 S CB -0.055 63.014 63.200 -0.218 0.000 0.766 96 S HN 0.554 nan 8.310 nan 0.000 0.517 97 N N 1.495 120.016 118.700 -0.298 0.000 2.368 97 N HA 0.034 4.774 4.740 0.000 0.000 0.176 97 N C 1.777 177.115 175.510 -0.288 0.000 1.021 97 N CA 1.524 54.431 53.050 -0.239 0.000 0.888 97 N CB -0.257 38.120 38.487 -0.183 0.000 0.995 97 N HN 0.752 nan 8.380 nan 0.000 0.437 98 T N -2.413 111.958 114.554 -0.305 0.000 2.990 98 T HA 0.284 4.634 4.350 0.000 0.000 0.250 98 T C 0.798 175.274 174.700 -0.373 0.000 1.041 98 T CA -0.150 61.758 62.100 -0.320 0.000 1.010 98 T CB 0.112 68.853 68.868 -0.212 0.000 1.003 98 T HN 0.095 nan 8.240 nan 0.000 0.499 99 L N 0.206 121.237 121.223 -0.320 0.000 4.496 99 L HA -0.165 4.175 4.340 0.000 0.000 0.419 99 L C 0.108 176.976 176.870 -0.004 0.000 1.139 99 L CA 0.154 54.902 54.840 -0.154 0.000 0.975 99 L CB -2.321 39.556 42.059 -0.303 0.000 2.099 99 L HN 0.391 nan 8.230 nan 0.000 0.818 100 N N 1.887 120.545 118.700 -0.069 0.000 2.518 100 N HA 0.150 4.891 4.740 0.000 0.000 0.266 100 N C 0.733 176.264 175.510 0.034 0.000 1.196 100 N CA 0.618 53.669 53.050 0.002 0.000 0.947 100 N CB 0.343 38.806 38.487 -0.039 0.000 1.098 100 N HN 0.235 nan 8.380 nan 0.000 0.450 101 N N 0.954 119.674 118.700 0.033 0.000 2.758 101 N HA -0.218 4.522 4.740 0.000 0.000 0.248 101 N C -1.326 174.145 175.510 -0.065 0.000 1.076 101 N CA 0.488 53.453 53.050 -0.143 0.000 0.696 101 N CB -1.188 37.092 38.487 -0.345 0.000 0.979 101 N HN 0.659 nan 8.380 nan 0.000 0.550 102 D N 1.342 121.766 120.400 0.040 0.000 2.551 102 D HA 0.408 5.048 4.640 0.000 0.000 0.223 102 D C 0.077 176.302 176.300 -0.124 0.000 1.144 102 D CA 0.072 54.109 54.000 0.061 0.000 1.025 102 D CB -0.214 40.722 40.800 0.227 0.000 1.085 102 D HN 0.506 nan 8.370 nan 0.000 0.506 103 I N 1.910 122.337 120.570 -0.239 0.000 2.752 103 I HA 0.440 4.610 4.170 0.000 0.000 0.295 103 I C -1.874 174.199 176.117 -0.073 0.000 1.219 103 I CA -0.930 60.253 61.300 -0.194 0.000 1.030 103 I CB 1.826 39.593 38.000 -0.389 0.000 1.259 103 I HN 0.153 nan 8.210 nan 0.000 0.423 104 M N 7.644 127.269 119.600 0.043 0.000 2.421 104 M HA 0.536 5.016 4.480 0.000 0.000 0.287 104 M C -2.289 174.136 176.300 0.208 0.000 1.183 104 M CA -0.626 54.756 55.300 0.137 0.000 0.916 104 M CB 2.269 34.903 32.600 0.057 0.000 1.701 104 M HN 0.528 nan 8.290 nan 0.000 0.470 105 L N 5.002 126.390 121.223 0.274 0.000 2.317 105 L HA 0.645 4.985 4.340 0.000 0.000 0.281 105 L C -1.038 176.020 176.870 0.314 0.000 1.024 105 L CA -0.748 54.277 54.840 0.307 0.000 0.810 105 L CB 2.008 44.235 42.059 0.280 0.000 1.240 105 L HN 0.683 nan 8.230 nan 0.000 0.427 106 I N 3.004 123.742 120.570 0.280 0.000 2.436 106 I HA 0.338 4.508 4.170 0.000 0.000 0.289 106 I C -0.346 175.686 176.117 -0.142 0.000 1.010 106 I CA -0.615 60.738 61.300 0.088 0.000 1.098 106 I CB 2.099 40.128 38.000 0.047 0.000 1.266 106 I HN 0.508 nan 8.210 nan 0.000 0.434 107 K N 6.978 127.085 120.400 -0.488 0.000 2.183 107 K HA 0.576 4.897 4.320 0.000 0.000 0.274 107 K C -0.927 175.372 176.600 -0.502 0.000 1.009 107 K CA -0.584 55.096 56.287 -1.013 0.000 0.888 107 K CB 1.116 32.813 32.500 -1.337 0.000 1.078 107 K HN 0.553 nan 8.250 nan 0.000 0.459 108 L N 4.475 125.438 121.223 -0.433 0.000 2.395 108 L HA 0.158 4.498 4.340 0.000 0.000 0.269 108 L C 1.636 178.385 176.870 -0.202 0.000 1.133 108 L CA -0.149 54.552 54.840 -0.231 0.000 0.812 108 L CB 0.931 42.897 42.059 -0.154 0.000 1.125 108 L HN 0.792 nan 8.230 nan 0.000 0.452 109 K N 1.268 121.591 120.400 -0.129 0.000 2.097 109 K HA -0.107 4.214 4.320 0.000 0.000 0.206 109 K C 0.489 177.040 176.600 -0.082 0.000 1.049 109 K CA 1.226 57.455 56.287 -0.097 0.000 0.933 109 K CB 0.245 32.708 32.500 -0.063 0.000 0.717 109 K HN 0.759 nan 8.250 nan 0.000 0.442 110 S N -1.236 114.421 115.700 -0.071 0.000 2.569 110 S HA 0.662 5.132 4.470 0.000 0.000 0.280 110 S C -0.785 173.787 174.600 -0.048 0.000 1.111 110 S CA -0.906 57.264 58.200 -0.050 0.000 0.887 110 S CB 1.881 65.063 63.200 -0.029 0.000 1.095 110 S HN 0.229 nan 8.310 nan 0.000 0.476 111 A N 1.367 124.168 122.820 -0.032 0.000 2.462 111 A HA 0.663 4.984 4.320 0.000 0.000 0.243 111 A C 0.777 178.359 177.584 -0.003 0.000 1.076 111 A CA -0.005 52.023 52.037 -0.015 0.000 0.773 111 A CB -0.582 18.420 19.000 0.002 0.000 1.010 111 A HN 1.666 nan 8.150 nan 0.000 0.493 112 A N 2.117 124.942 122.820 0.008 0.000 2.351 112 A HA 0.540 4.860 4.320 0.000 0.000 0.257 112 A C 0.611 178.208 177.584 0.021 0.000 1.087 112 A CA -0.195 51.853 52.037 0.018 0.000 0.798 112 A CB 0.099 19.118 19.000 0.032 0.000 1.033 112 A HN 0.924 nan 8.150 nan 0.000 0.488 113 S N 1.383 117.094 115.700 0.018 0.000 2.399 113 S HA 0.374 4.844 4.470 0.000 0.000 0.301 113 S C -0.101 174.513 174.600 0.024 0.000 1.093 113 S CA -0.262 57.947 58.200 0.016 0.000 1.077 113 S CB -0.214 62.990 63.200 0.007 0.000 0.980 113 S HN 0.476 nan 8.310 nan 0.000 0.494 114 L N 4.735 125.976 121.223 0.029 0.000 2.380 114 L HA 0.412 4.752 4.340 0.000 0.000 0.273 114 L C 0.427 177.315 176.870 0.030 0.000 1.138 114 L CA -0.351 54.511 54.840 0.036 0.000 0.832 114 L CB 0.177 42.261 42.059 0.042 0.000 1.124 114 L HN 0.716 nan 8.230 nan 0.000 0.454 115 N N -0.850 117.869 118.700 0.032 0.000 3.526 115 N HA 0.158 4.898 4.740 0.000 0.000 0.328 115 N C 0.335 175.863 175.510 0.030 0.000 1.601 115 N CA -0.219 52.847 53.050 0.026 0.000 0.834 115 N CB 0.360 38.858 38.487 0.018 0.000 1.983 115 N HN 0.302 nan 8.380 nan 0.000 0.579 116 S N -0.899 114.815 115.700 0.024 0.000 2.402 116 S HA -0.058 4.413 4.470 0.000 0.000 0.229 116 S C 1.448 176.063 174.600 0.025 0.000 1.021 116 S CA 0.821 59.036 58.200 0.025 0.000 0.974 116 S CB -0.319 62.892 63.200 0.020 0.000 0.800 116 S HN 0.500 nan 8.310 nan 0.000 0.484 117 R N 0.303 120.816 120.500 0.022 0.000 2.254 117 R HA 0.398 4.738 4.340 0.000 0.000 0.195 117 R C -0.415 175.900 176.300 0.026 0.000 0.957 117 R CA 0.271 56.383 56.100 0.019 0.000 1.024 117 R CB 0.302 30.613 30.300 0.018 0.000 0.952 117 R HN 0.332 nan 8.270 nan 0.000 0.484 118 V N 0.538 120.474 119.914 0.036 0.000 2.419 118 V HA 0.761 4.881 4.120 0.000 0.000 0.287 118 V C -0.780 175.353 176.094 0.064 0.000 1.017 118 V CA -0.819 61.511 62.300 0.050 0.000 0.844 118 V CB 1.317 33.169 31.823 0.048 0.000 1.011 118 V HN 0.191 nan 8.190 nan 0.000 0.429 119 A N 3.534 126.407 122.820 0.089 0.000 2.566 119 A HA 0.956 5.277 4.320 0.000 0.000 0.292 119 A C -0.115 177.562 177.584 0.156 0.000 1.112 119 A CA -0.405 51.697 52.037 0.108 0.000 0.707 119 A CB 2.046 21.109 19.000 0.105 0.000 1.302 119 A HN 0.924 nan 8.150 nan 0.000 0.409 120 S N -0.041 115.737 115.700 0.129 0.000 2.632 120 S HA 0.696 5.166 4.470 0.000 0.000 0.271 120 S C -0.272 174.388 174.600 0.100 0.000 1.260 120 S CA -0.352 57.924 58.200 0.127 0.000 1.010 120 S CB 1.049 64.303 63.200 0.090 0.000 0.965 120 S HN 1.211 nan 8.310 nan 0.000 0.534 121 I N 1.180 121.767 120.570 0.029 0.000 2.493 121 I HA 0.471 4.641 4.170 0.000 0.000 0.298 121 I C -0.113 175.955 176.117 -0.081 0.000 0.998 121 I CA -0.210 61.011 61.300 -0.132 0.000 1.137 121 I CB 1.871 39.575 38.000 -0.492 0.000 1.310 121 I HN 0.788 nan 8.210 nan 0.000 0.445 122 S N 6.529 122.182 115.700 -0.078 0.000 2.580 122 S HA 0.475 4.945 4.470 0.000 0.000 0.274 122 S C -0.120 174.453 174.600 -0.044 0.000 1.329 122 S CA -0.535 57.639 58.200 -0.044 0.000 1.036 122 S CB 0.419 63.599 63.200 -0.033 0.000 0.919 122 S HN 0.472 nan 8.310 nan 0.000 0.515 123 L N 4.200 125.412 121.223 -0.018 0.000 2.395 123 L HA 0.374 4.714 4.340 0.000 0.000 0.269 123 L C -1.754 175.114 176.870 -0.003 0.000 1.133 123 L CA -1.946 52.894 54.840 -0.001 0.000 0.812 123 L CB 0.335 42.402 42.059 0.013 0.000 1.125 123 L HN 0.400 nan 8.230 nan 0.000 0.452 124 P HA 0.122 nan 4.420 nan 0.000 0.274 124 P C -0.621 176.681 177.300 0.003 0.000 1.231 124 P CA -0.329 62.770 63.100 -0.001 0.000 0.790 124 P CB 0.992 32.693 31.700 0.002 0.000 0.951 128 c N 2.045 120.622 118.600 -0.038 0.000 2.604 128 c HA 0.824 5.394 4.570 0.000 0.000 0.396 128 c C 1.458 175.492 174.090 -0.092 0.000 1.282 128 c CA 0.231 56.524 56.329 -0.061 0.000 2.292 128 c CB -0.089 42.388 42.510 -0.055 0.000 2.633 128 c HN 1.123 nan 8.230 nan 0.000 0.620 129 A N 2.433 125.164 122.820 -0.149 0.000 2.302 129 A HA 0.629 4.950 4.320 0.000 0.000 0.285 129 A C 0.437 177.916 177.584 -0.175 0.000 1.105 129 A CA -0.150 51.786 52.037 -0.168 0.000 0.816 129 A CB 0.332 19.195 19.000 -0.227 0.000 1.067 129 A HN 1.085 nan 8.150 nan 0.000 0.489 133 G N 0.390 109.147 108.800 -0.073 0.000 2.241 133 G HA2 -0.100 3.861 3.960 0.000 0.000 0.244 133 G HA3 -0.100 3.861 3.960 0.000 0.000 0.244 133 G C 0.532 175.392 174.900 -0.068 0.000 0.998 133 G CA 0.634 45.696 45.100 -0.064 0.000 0.621 133 G HN 1.748 nan 8.290 nan 0.000 0.519 134 T N 1.608 116.110 114.554 -0.086 0.000 2.902 134 T HA 0.423 4.773 4.350 0.000 0.000 0.301 134 T C 0.338 174.992 174.700 -0.078 0.000 1.012 134 T CA 0.572 62.622 62.100 -0.084 0.000 1.151 134 T CB 1.455 70.254 68.868 -0.114 0.000 0.946 134 T HN 0.449 nan 8.240 nan 0.000 0.542 135 Q N 1.857 121.627 119.800 -0.050 0.000 2.267 135 Q HA 0.434 4.774 4.340 0.000 0.000 0.255 135 Q C -0.978 175.007 176.000 -0.026 0.000 0.923 135 Q CA -0.154 55.631 55.803 -0.031 0.000 0.925 135 Q CB 0.401 29.137 28.738 -0.004 0.000 1.195 135 Q HN 0.821 nan 8.270 nan 0.000 0.417 136 c N 2.536 121.125 118.600 -0.019 0.000 3.044 136 c HA 0.694 5.264 4.570 0.000 0.000 0.315 136 c C -1.169 172.934 174.090 0.021 0.000 1.320 136 c CA -1.065 55.257 56.329 -0.013 0.000 1.582 136 c CB 1.208 43.691 42.510 -0.045 0.000 2.039 136 c HN 0.841 nan 8.230 nan 0.000 0.466 137 L N 2.059 123.302 121.223 0.033 0.000 2.313 137 L HA 0.740 5.080 4.340 0.000 0.000 0.283 137 L C -0.872 176.019 176.870 0.036 0.000 1.013 137 L CA -0.057 54.817 54.840 0.057 0.000 0.816 137 L CB 0.474 42.588 42.059 0.091 0.000 1.236 137 L HN 0.589 nan 8.230 nan 0.000 0.419 138 I N 4.159 124.736 120.570 0.012 0.000 2.474 138 I HA 0.635 4.805 4.170 0.000 0.000 0.294 138 I C -0.306 175.786 176.117 -0.041 0.000 1.005 138 I CA -0.372 60.929 61.300 0.002 0.000 1.113 138 I CB 2.003 40.009 38.000 0.009 0.000 1.289 138 I HN 0.741 nan 8.210 nan 0.000 0.436 139 S N 3.247 118.917 115.700 -0.051 0.000 2.588 139 S HA 1.012 5.482 4.470 0.000 0.000 0.275 139 S C -0.521 173.968 174.600 -0.186 0.000 1.130 139 S CA -0.750 57.345 58.200 -0.175 0.000 0.855 139 S CB 2.527 65.581 63.200 -0.243 0.000 1.116 139 S HN 1.129 nan 8.310 nan 0.000 0.472 140 G N -0.361 108.231 108.800 -0.347 0.000 2.316 140 G HA2 0.384 4.344 3.960 0.000 0.000 0.296 140 G HA3 0.384 4.344 3.960 0.000 0.000 0.296 140 G C -1.461 173.203 174.900 -0.393 0.000 1.399 140 G CA -0.818 44.100 45.100 -0.304 0.000 0.833 140 G HN 0.643 nan 8.290 nan 0.000 0.565 141 W N 1.296 122.545 121.300 -0.084 0.000 3.015 141 W HA 0.405 5.065 4.660 0.000 0.000 0.429 141 W C 1.037 177.593 176.519 0.062 0.000 0.976 141 W CA -0.153 57.100 57.345 -0.153 0.000 2.086 141 W CB 0.866 29.994 29.460 -0.552 0.000 1.125 141 W HN 0.811 nan 8.180 nan 0.000 0.721 142 G N 1.196 110.181 108.800 0.308 0.000 2.621 142 G HA2 -0.048 3.912 3.960 0.000 0.000 0.271 142 G HA3 -0.048 3.912 3.960 0.000 0.000 0.271 142 G C -0.052 175.017 174.900 0.282 0.000 1.236 142 G CA -0.432 44.901 45.100 0.388 0.000 0.958 142 G HN 0.025 nan 8.290 nan 0.000 0.512 143 N N -1.112 117.684 118.700 0.160 0.000 2.412 143 N HA 0.029 4.769 4.740 0.000 0.000 0.254 143 N C 1.488 176.961 175.510 -0.061 0.000 1.232 143 N CA 0.873 53.815 53.050 -0.180 0.000 0.880 143 N CB 0.867 39.194 38.487 -0.268 0.000 1.076 143 N HN 0.449 nan 8.380 nan 0.000 0.458 144 T N -0.688 113.814 114.554 -0.087 0.000 3.069 144 T HA 0.229 4.579 4.350 0.000 0.000 0.252 144 T C 0.192 174.867 174.700 -0.041 0.000 1.053 144 T CA 0.129 62.206 62.100 -0.039 0.000 0.964 144 T CB -0.031 68.823 68.868 -0.023 0.000 1.005 144 T HN 0.342 nan 8.240 nan 0.000 0.532 145 K N 0.964 121.324 120.400 -0.066 0.000 2.221 145 K HA 0.510 4.830 4.320 0.000 0.000 0.258 145 K C 0.709 177.290 176.600 -0.032 0.000 0.944 145 K CA -0.441 55.818 56.287 -0.047 0.000 0.823 145 K CB 1.948 34.414 32.500 -0.057 0.000 1.113 145 K HN -0.024 nan 8.250 nan 0.000 0.431 146 S N 1.155 116.847 115.700 -0.014 0.000 2.414 146 S HA -0.062 4.409 4.470 0.000 0.000 0.227 146 S C 0.621 175.221 174.600 -0.000 0.000 1.022 146 S CA 0.897 59.097 58.200 0.000 0.000 0.958 146 S CB 0.143 63.347 63.200 0.007 0.000 0.797 146 S HN 0.626 nan 8.310 nan 0.000 0.493 147 S N 0.092 115.788 115.700 -0.007 0.000 2.130 147 S HA 0.741 5.212 4.470 0.000 0.000 0.165 147 S C 0.057 174.650 174.600 -0.013 0.000 1.677 147 S CA -0.156 58.041 58.200 -0.005 0.000 1.227 147 S CB 0.500 63.700 63.200 -0.000 0.000 1.115 147 S HN 0.787 nan 8.310 nan 0.000 0.452 148 G N 0.900 109.687 108.800 -0.021 0.000 2.339 148 G HA2 0.376 4.336 3.960 0.000 0.000 0.275 148 G HA3 0.376 4.336 3.960 0.000 0.000 0.275 148 G C -1.352 173.511 174.900 -0.062 0.000 1.323 148 G CA -0.535 44.547 45.100 -0.030 0.000 0.927 148 G HN 0.572 nan 8.290 nan 0.000 0.486 149 T N 0.364 114.870 114.554 -0.080 0.000 2.949 149 T HA 0.678 5.028 4.350 0.000 0.000 0.300 149 T C -0.795 173.797 174.700 -0.179 0.000 0.988 149 T CA 0.114 62.115 62.100 -0.164 0.000 0.993 149 T CB 1.380 70.197 68.868 -0.086 0.000 0.984 149 T HN 1.322 nan 8.240 nan 0.000 0.442 150 S N 3.098 118.615 115.700 -0.306 0.000 2.609 150 S HA 0.477 4.947 4.470 0.000 0.000 0.250 150 S C -1.531 172.935 174.600 -0.225 0.000 1.112 150 S CA -0.602 57.492 58.200 -0.177 0.000 1.102 150 S CB 0.187 63.338 63.200 -0.081 0.000 1.124 150 S HN 0.520 nan 8.310 nan 0.000 0.460 151 Y N 4.738 125.078 120.300 0.066 0.000 2.313 151 Y HA 0.482 5.032 4.550 0.000 0.000 0.332 151 Y C -1.410 174.538 175.900 0.079 0.000 1.071 151 Y CA -1.549 56.602 58.100 0.086 0.000 1.169 151 Y CB 0.654 39.176 38.460 0.103 0.000 1.192 151 Y HN 0.479 nan 8.280 nan 0.000 0.487 152 P HA 0.160 nan 4.420 nan 0.000 0.278 152 P C -0.433 176.994 177.300 0.211 0.000 1.258 152 P CA -0.302 62.905 63.100 0.178 0.000 0.811 152 P CB 1.806 33.586 31.700 0.133 0.000 1.063 153 D N -0.484 120.014 120.400 0.162 0.000 2.201 153 D HA 0.008 4.649 4.640 0.000 0.000 0.209 153 D C 0.865 177.306 176.300 0.235 0.000 0.961 153 D CA 1.033 55.118 54.000 0.142 0.000 0.861 153 D CB 0.157 41.011 40.800 0.091 0.000 0.997 153 D HN 0.278 nan 8.370 nan 0.000 0.486 154 V N -0.351 119.700 119.914 0.227 0.000 2.966 154 V HA 0.412 4.532 4.120 0.000 0.000 0.317 154 V C 0.106 176.271 176.094 0.118 0.000 1.070 154 V CA -1.237 61.214 62.300 0.251 0.000 1.008 154 V CB 1.643 33.533 31.823 0.111 0.000 1.070 154 V HN -0.110 nan 8.190 nan 0.000 0.457 155 L N 2.966 124.134 121.223 -0.091 0.000 2.455 155 L HA 0.381 4.721 4.340 0.000 0.000 0.272 155 L C 0.222 176.827 176.870 -0.442 0.000 1.174 155 L CA 0.672 55.083 54.840 -0.715 0.000 0.869 155 L CB -0.130 41.477 42.059 -0.753 0.000 1.130 155 L HN 0.735 nan 8.230 nan 0.000 0.474 156 K N 3.985 124.101 120.400 -0.475 0.000 2.156 156 K HA 0.513 4.834 4.320 0.000 0.000 0.250 156 K C -1.012 175.327 176.600 -0.435 0.000 0.955 156 K CA -0.426 55.646 56.287 -0.358 0.000 0.855 156 K CB 1.673 34.035 32.500 -0.229 0.000 1.101 156 K HN 0.609 nan 8.250 nan 0.000 0.434 157 c N 1.643 119.880 118.600 -0.606 0.000 2.707 157 c HA 0.707 5.277 4.570 0.000 0.000 0.313 157 c C -1.011 172.717 174.090 -0.605 0.000 1.209 157 c CA -0.784 55.128 56.329 -0.695 0.000 1.635 157 c CB 1.312 43.218 42.510 -1.008 0.000 2.206 157 c HN 0.746 nan 8.230 nan 0.000 0.485 158 L N 2.814 123.901 121.223 -0.227 0.000 2.543 158 L HA 0.479 4.819 4.340 0.000 0.000 0.265 158 L C -1.146 175.807 176.870 0.138 0.000 0.945 158 L CA -0.177 54.682 54.840 0.031 0.000 0.869 158 L CB 1.235 43.322 42.059 0.047 0.000 1.294 158 L HN 0.562 nan 8.230 nan 0.000 0.405 159 K N 4.306 124.852 120.400 0.244 0.000 2.248 159 K HA 0.839 5.159 4.320 0.000 0.000 0.281 159 K C -0.829 175.920 176.600 0.247 0.000 1.054 159 K CA -0.380 56.030 56.287 0.204 0.000 0.903 159 K CB 1.752 34.370 32.500 0.198 0.000 1.077 159 K HN 0.715 nan 8.250 nan 0.000 0.474 160 A N 4.712 127.613 122.820 0.136 0.000 2.515 160 A HA 0.650 4.970 4.320 0.000 0.000 0.298 160 A C -2.744 174.791 177.584 -0.083 0.000 1.059 160 A CA -1.524 50.536 52.037 0.040 0.000 0.698 160 A CB 1.865 20.904 19.000 0.065 0.000 1.289 160 A HN 0.407 nan 8.150 nan 0.000 0.404 161 P HA 0.519 nan 4.420 nan 0.000 0.287 161 P C -0.694 176.536 177.300 -0.116 0.000 1.270 161 P CA -0.407 62.604 63.100 -0.148 0.000 0.844 161 P CB 1.140 32.738 31.700 -0.170 0.000 1.068 162 I N 2.359 122.873 120.570 -0.094 0.000 2.496 162 I HA 0.123 4.293 4.170 0.000 0.000 0.285 162 I C 0.934 177.026 176.117 -0.040 0.000 1.080 162 I CA -0.355 60.909 61.300 -0.061 0.000 1.404 162 I CB 0.199 38.067 38.000 -0.219 0.000 1.403 162 I HN 0.117 nan 8.210 nan 0.000 0.539 163 L N 5.026 126.266 121.223 0.028 0.000 2.439 163 L HA 0.330 4.670 4.340 0.000 0.000 0.259 163 L C 0.747 177.630 176.870 0.022 0.000 1.129 163 L CA -0.650 54.198 54.840 0.013 0.000 0.803 163 L CB 1.095 43.174 42.059 0.033 0.000 1.161 163 L HN 0.660 nan 8.230 nan 0.000 0.462 164 S N -1.372 114.334 115.700 0.010 0.000 2.579 164 S HA -0.031 4.440 4.470 0.000 0.000 0.275 164 S C 0.567 175.189 174.600 0.037 0.000 1.345 164 S CA -0.532 57.675 58.200 0.012 0.000 1.031 164 S CB 1.236 64.438 63.200 0.004 0.000 0.892 164 S HN 0.714 nan 8.310 nan 0.000 0.529 165 D N 1.665 122.087 120.400 0.038 0.000 2.144 165 D HA -0.158 4.482 4.640 0.000 0.000 0.199 165 D C 2.168 178.498 176.300 0.051 0.000 0.984 165 D CA 1.942 55.976 54.000 0.056 0.000 0.834 165 D CB -0.475 40.354 40.800 0.047 0.000 0.955 165 D HN 0.684 nan 8.370 nan 0.000 0.465 166 S N -1.008 114.712 115.700 0.034 0.000 2.368 166 S HA -0.112 4.358 4.470 0.000 0.000 0.225 166 S C 2.196 176.811 174.600 0.026 0.000 1.030 166 S CA 1.339 59.555 58.200 0.028 0.000 0.999 166 S CB -0.484 62.726 63.200 0.017 0.000 0.844 166 S HN 0.123 nan 8.310 nan 0.000 0.459 167 S N 0.569 116.283 115.700 0.022 0.000 2.387 167 S HA -0.063 4.407 4.470 0.000 0.000 0.226 167 S C 2.122 176.733 174.600 0.020 0.000 1.026 167 S CA 0.857 59.064 58.200 0.012 0.000 0.972 167 S CB -0.857 62.347 63.200 0.006 0.000 0.814 167 S HN 0.752 nan 8.310 nan 0.000 0.477 168 c N 2.252 120.885 118.600 0.055 0.000 2.432 168 c HA -0.002 4.568 4.570 0.000 0.000 0.277 168 c C 2.474 176.639 174.090 0.124 0.000 1.249 168 c CA 0.893 57.282 56.329 0.101 0.000 1.725 168 c CB -1.013 41.574 42.510 0.127 0.000 2.028 168 c HN 0.522 nan 8.230 nan 0.000 0.477 169 K N 0.950 121.410 120.400 0.101 0.000 2.211 169 K HA -0.087 4.233 4.320 0.000 0.000 0.203 169 K C 2.142 178.784 176.600 0.071 0.000 1.050 169 K CA 1.680 58.031 56.287 0.107 0.000 0.945 169 K CB -0.174 32.375 32.500 0.083 0.000 0.732 169 K HN 0.721 nan 8.250 nan 0.000 0.451 170 S N 0.646 116.364 115.700 0.030 0.000 2.428 170 S HA -0.013 4.457 4.470 0.000 0.000 0.230 170 S C 2.202 176.773 174.600 -0.048 0.000 1.014 170 S CA 0.691 58.891 58.200 -0.001 0.000 0.957 170 S CB -0.008 63.187 63.200 -0.008 0.000 0.784 170 S HN 0.266 nan 8.310 nan 0.000 0.499 171 A N 0.253 123.011 122.820 -0.104 0.000 1.970 171 A HA 0.264 4.584 4.320 0.000 0.000 0.216 171 A C 0.475 177.779 177.584 -0.467 0.000 1.170 171 A CA 0.494 52.337 52.037 -0.323 0.000 0.645 171 A CB -0.387 18.347 19.000 -0.442 0.000 0.816 171 A HN 0.595 nan 8.150 nan 0.000 0.447 172 Y N -0.501 119.832 120.300 0.056 0.000 2.562 172 Y HA 0.347 4.897 4.550 -0.000 0.000 0.363 172 Y C -2.742 173.219 175.900 0.102 0.000 0.991 172 Y CA -3.430 54.735 58.100 0.109 0.000 1.121 172 Y CB 0.103 38.666 38.460 0.173 0.000 1.159 172 Y HN 0.094 nan 8.280 nan 0.000 0.651 173 P HA 0.025 nan 4.420 nan 0.000 0.260 173 P C 1.023 178.395 177.300 0.121 0.000 1.172 173 P CA 1.617 64.786 63.100 0.115 0.000 0.760 173 P CB 0.580 32.322 31.700 0.070 0.000 0.773 174 G N 3.167 112.028 108.800 0.101 0.000 2.180 174 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 174 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 174 G C 0.690 175.639 174.900 0.082 0.000 0.989 174 G CA 0.285 45.431 45.100 0.076 0.000 0.692 174 G HN 0.609 nan 8.290 nan 0.000 0.526 175 Q N -1.117 118.770 119.800 0.145 0.000 2.214 175 Q HA 0.316 4.656 4.340 0.000 0.000 0.229 175 Q C 0.535 176.665 176.000 0.217 0.000 0.835 175 Q CA -0.199 55.689 55.803 0.141 0.000 0.953 175 Q CB 1.009 29.867 28.738 0.200 0.000 1.131 175 Q HN 0.501 nan 8.270 nan 0.000 0.501 176 I N 2.540 123.237 120.570 0.212 0.000 2.315 176 I HA 0.161 4.332 4.170 0.000 0.000 0.291 176 I C 0.842 177.038 176.117 0.132 0.000 1.006 176 I CA 0.034 61.453 61.300 0.199 0.000 1.265 176 I CB 0.785 38.894 38.000 0.181 0.000 1.387 176 I HN 0.032 nan 8.210 nan 0.000 0.475 177 T N 1.416 116.045 114.554 0.125 0.000 2.897 177 T HA 0.247 4.597 4.350 0.000 0.000 0.278 177 T C 1.238 175.990 174.700 0.087 0.000 0.981 177 T CA -0.204 61.947 62.100 0.084 0.000 0.973 177 T CB 1.273 70.181 68.868 0.066 0.000 1.092 177 T HN 0.573 nan 8.240 nan 0.000 0.543 178 S N 0.154 115.890 115.700 0.059 0.000 2.547 178 S HA -0.056 4.415 4.470 0.000 0.000 0.235 178 S C 0.979 175.618 174.600 0.065 0.000 0.980 178 S CA 0.210 58.441 58.200 0.052 0.000 0.941 178 S CB -0.647 62.563 63.200 0.017 0.000 0.763 178 S HN 0.700 nan 8.310 nan 0.000 0.532 179 N N 0.918 119.670 118.700 0.086 0.000 2.251 179 N HA 0.382 5.122 4.740 0.000 0.000 0.217 179 N C -0.427 175.205 175.510 0.202 0.000 1.124 179 N CA 0.235 53.367 53.050 0.138 0.000 0.843 179 N CB 0.282 38.868 38.487 0.166 0.000 1.024 179 N HN 0.540 nan 8.380 nan 0.000 0.501 180 M N 0.180 119.887 119.600 0.178 0.000 2.593 180 M HA 0.503 4.983 4.480 0.000 0.000 0.290 180 M C -1.305 175.124 176.300 0.215 0.000 1.244 180 M CA -1.059 54.325 55.300 0.140 0.000 0.857 180 M CB 2.633 35.299 32.600 0.110 0.000 1.738 180 M HN -0.042 nan 8.290 nan 0.000 0.461 181 F N -1.104 118.895 119.950 0.082 0.000 2.654 181 F HA 0.815 5.342 4.527 -0.000 0.000 0.308 181 F C -1.681 174.175 175.800 0.092 0.000 1.108 181 F CA -1.310 56.733 58.000 0.073 0.000 0.957 181 F CB 0.750 39.790 39.000 0.068 0.000 1.309 181 F HN 0.536 nan 8.300 nan 0.000 0.446 182 c N 2.245 121.043 118.600 0.329 0.000 2.366 182 c HA 0.947 5.517 4.570 0.000 0.000 0.345 182 c C 0.059 174.376 174.090 0.379 0.000 1.209 182 c CA -0.052 56.413 56.329 0.226 0.000 2.050 182 c CB 0.641 43.240 42.510 0.148 0.000 2.359 182 c HN 1.087 nan 8.230 nan 0.000 0.527 183 A N 2.218 125.240 122.820 0.337 0.000 2.530 183 A HA 0.633 4.953 4.320 0.000 0.000 0.279 183 A C -1.467 176.203 177.584 0.142 0.000 1.109 183 A CA -0.381 51.779 52.037 0.205 0.000 0.763 183 A CB 0.246 19.312 19.000 0.111 0.000 1.257 183 A HN 0.763 nan 8.150 nan 0.000 0.424 184 Y N 2.538 122.875 120.300 0.060 0.000 2.327 184 Y HA 0.328 4.878 4.550 0.001 0.000 0.336 184 Y C 1.313 177.230 175.900 0.029 0.000 1.035 184 Y CA -0.539 57.585 58.100 0.040 0.000 1.165 184 Y CB 1.065 39.547 38.460 0.036 0.000 1.181 184 Y HN 0.626 nan 8.280 nan 0.000 0.494 185 L N 1.714 123.011 121.223 0.123 0.000 2.376 185 L HA -0.113 4.227 4.340 0.000 0.000 0.219 185 L C 1.160 178.074 176.870 0.074 0.000 1.133 185 L CA 0.985 55.867 54.840 0.069 0.000 0.816 185 L CB -0.158 41.919 42.059 0.030 0.000 0.933 185 L HN 0.682 nan 8.230 nan 0.000 0.449 186 E N 0.375 120.640 120.200 0.108 0.000 2.427 186 E HA 0.140 4.490 4.350 0.000 0.000 0.196 186 E C 0.895 177.530 176.600 0.059 0.000 1.028 186 E CA 0.533 56.975 56.400 0.071 0.000 0.864 186 E CB -0.059 29.681 29.700 0.068 0.000 0.813 186 E HN 0.330 nan 8.360 nan 0.000 0.514 187 G N 1.771 110.624 108.800 0.087 0.000 3.445 187 G HA2 -0.240 3.720 3.960 0.000 0.000 0.680 187 G HA3 -0.240 3.720 3.960 0.000 0.000 0.680 187 G C -0.876 174.041 174.900 0.028 0.000 0.972 187 G CA -0.359 44.779 45.100 0.064 0.000 0.798 187 G HN 0.152 nan 8.290 nan 0.000 0.461 188 K N 0.443 120.831 120.400 -0.020 0.000 7.188 188 K HA 0.012 4.332 4.320 0.000 0.000 0.734 188 K C -0.417 176.268 176.600 0.141 0.000 2.514 188 K CA 1.464 57.746 56.287 -0.007 0.000 1.818 188 K CB -0.199 32.157 32.500 -0.240 0.000 2.025 188 K HN 1.214 nan 8.250 nan 0.000 0.292 189 D N 0.072 120.548 120.400 0.125 0.000 2.755 189 D HA 0.277 4.917 4.640 0.000 0.000 0.277 189 D C -0.993 175.383 176.300 0.128 0.000 1.261 189 D CA 0.219 54.313 54.000 0.156 0.000 0.759 189 D CB 1.137 42.012 40.800 0.125 0.000 1.279 189 D HN 0.339 nan 8.370 nan 0.000 0.420 190 S N -0.300 115.492 115.700 0.154 0.000 2.681 190 S HA 0.790 5.261 4.470 0.000 0.000 0.270 190 S C 0.081 174.738 174.600 0.096 0.000 1.209 190 S CA -0.434 57.847 58.200 0.136 0.000 0.988 190 S CB 1.440 64.761 63.200 0.202 0.000 1.006 190 S HN 0.780 nan 8.310 nan 0.000 0.558 191 c N -0.622 118.040 118.600 0.103 0.000 3.276 191 c HA 0.533 5.103 4.570 0.000 0.000 0.370 191 c C -1.403 172.775 174.090 0.146 0.000 1.624 191 c CA -0.505 55.883 56.329 0.099 0.000 1.179 191 c CB 0.690 43.245 42.510 0.074 0.000 1.909 191 c HN 1.005 nan 8.230 nan 0.000 0.434 192 Q N 0.694 120.588 119.800 0.157 0.000 2.315 192 Q HA 0.422 4.762 4.340 0.000 0.000 0.289 192 Q C 1.005 177.198 176.000 0.322 0.000 1.044 192 Q CA 2.111 58.047 55.803 0.222 0.000 0.920 192 Q CB 0.166 29.035 28.738 0.217 0.000 1.214 192 Q HN 1.555 nan 8.270 nan 0.000 0.392 193 G N 2.315 111.311 108.800 0.326 0.000 2.254 193 G HA2 -0.243 3.717 3.960 0.000 0.000 0.225 193 G HA3 -0.243 3.717 3.960 0.000 0.000 0.225 193 G C 0.545 175.676 174.900 0.384 0.000 1.003 193 G CA 0.165 45.498 45.100 0.389 0.000 0.622 193 G HN 0.628 nan 8.290 nan 0.000 0.507 194 D N 1.161 121.734 120.400 0.288 0.000 2.348 194 D HA 0.197 4.837 4.640 0.000 0.000 0.211 194 D C 1.347 177.767 176.300 0.199 0.000 0.998 194 D CA 0.733 54.873 54.000 0.234 0.000 0.873 194 D CB 0.078 40.983 40.800 0.175 0.000 0.925 194 D HN 0.368 nan 8.370 nan 0.000 0.524 195 S N -0.282 115.541 115.700 0.206 0.000 2.599 195 S HA 0.210 4.681 4.470 0.000 0.000 0.303 195 S C 1.592 176.231 174.600 0.066 0.000 1.267 195 S CA 0.925 59.240 58.200 0.193 0.000 1.055 195 S CB 0.647 64.043 63.200 0.327 0.000 0.790 195 S HN 0.495 nan 8.310 nan 0.000 0.500 196 G N 2.219 111.044 108.800 0.040 0.000 2.205 196 G HA2 -0.210 3.750 3.960 0.000 0.000 0.261 196 G HA3 -0.210 3.750 3.960 0.000 0.000 0.261 196 G C 0.456 175.397 174.900 0.070 0.000 0.980 196 G CA 0.079 45.179 45.100 0.001 0.000 0.632 196 G HN 1.156 nan 8.290 nan 0.000 0.533 197 G N 0.726 109.594 108.800 0.114 0.000 2.634 197 G HA2 0.573 4.533 3.960 0.000 0.000 0.255 197 G HA3 0.573 4.533 3.960 0.000 0.000 0.255 197 G C -1.754 173.233 174.900 0.145 0.000 1.205 197 G CA -0.174 45.006 45.100 0.133 0.000 0.884 197 G HN 0.368 nan 8.290 nan 0.000 0.549 198 P HA 0.312 nan 4.420 nan 0.000 0.282 198 P C -0.845 176.518 177.300 0.106 0.000 1.249 198 P CA -0.369 62.821 63.100 0.149 0.000 0.806 198 P CB 1.865 33.717 31.700 0.253 0.000 0.984 199 V N 3.642 123.594 119.914 0.063 0.000 2.357 199 V HA 0.176 4.297 4.120 0.000 0.000 0.281 199 V C 0.149 176.250 176.094 0.011 0.000 1.015 199 V CA -0.628 61.672 62.300 -0.000 0.000 0.827 199 V CB 1.754 33.538 31.823 -0.064 0.000 1.018 199 V HN 0.274 nan 8.190 nan 0.000 0.432 200 V N 3.944 123.860 119.914 0.003 0.000 2.398 200 V HA 0.484 4.604 4.120 0.000 0.000 0.286 200 V C -0.153 175.926 176.094 -0.026 0.000 1.026 200 V CA -0.321 61.954 62.300 -0.041 0.000 0.868 200 V CB 1.674 33.448 31.823 -0.082 0.000 0.982 200 V HN 0.952 nan 8.190 nan 0.000 0.443 201 c N 3.342 121.915 118.600 -0.046 0.000 2.364 201 c HA 0.551 5.122 4.570 0.000 0.000 0.324 201 c C 0.720 174.785 174.090 -0.043 0.000 1.234 201 c CA -0.589 55.712 56.329 -0.045 0.000 1.417 201 c CB 0.484 42.948 42.510 -0.076 0.000 2.101 201 c HN 1.205 nan 8.230 nan 0.000 0.466 202 S N 0.728 116.412 115.700 -0.026 0.000 3.550 202 S HA -0.083 4.387 4.470 0.000 0.000 0.372 202 S C 1.060 175.645 174.600 -0.025 0.000 0.966 202 S CA 1.114 59.302 58.200 -0.021 0.000 1.229 202 S CB -1.928 61.256 63.200 -0.027 0.000 0.917 202 S HN 2.927 nan 8.310 nan 0.000 0.496 203 G N -1.165 107.620 108.800 -0.025 0.000 2.168 203 G HA2 -0.315 3.645 3.960 0.000 0.000 0.263 203 G HA3 -0.315 3.645 3.960 0.000 0.000 0.263 203 G C 0.060 174.915 174.900 -0.075 0.000 0.977 203 G CA 1.006 46.082 45.100 -0.039 0.000 0.659 203 G HN 0.985 nan 8.290 nan 0.000 0.533 210 Q N 2.310 122.132 119.800 0.037 0.000 2.391 210 Q HA 0.507 4.847 4.340 0.000 0.000 0.211 210 Q C 0.613 176.783 176.000 0.283 0.000 0.908 210 Q CA 0.838 56.692 55.803 0.085 0.000 0.920 210 Q CB 1.753 30.467 28.738 -0.040 0.000 1.056 210 Q HN 0.766 nan 8.270 nan 0.000 0.523 211 G N 0.088 109.056 108.800 0.281 0.000 2.695 211 G HA2 0.683 4.643 3.960 0.000 0.000 0.290 211 G HA3 0.683 4.643 3.960 0.000 0.000 0.290 211 G C -1.380 173.633 174.900 0.188 0.000 1.410 211 G CA -0.577 44.721 45.100 0.330 0.000 0.844 211 G HN 0.015 nan 8.290 nan 0.000 0.478 212 I N 0.533 121.215 120.570 0.187 0.000 2.498 212 I HA 0.253 4.423 4.170 0.000 0.000 0.290 212 I C -0.079 176.188 176.117 0.250 0.000 1.032 212 I CA -1.086 60.319 61.300 0.175 0.000 1.073 212 I CB 2.446 40.511 38.000 0.109 0.000 1.251 212 I HN 0.146 nan 8.210 nan 0.000 0.426 213 V N 5.136 125.218 119.914 0.279 0.000 2.475 213 V HA -0.039 4.081 4.120 0.000 0.000 0.292 213 V C 0.853 177.011 176.094 0.107 0.000 1.003 213 V CA 0.788 63.218 62.300 0.218 0.000 1.120 213 V CB 0.605 32.560 31.823 0.221 0.000 0.937 213 V HN 0.971 nan 8.190 nan 0.000 0.476 214 S N 5.351 121.007 115.700 -0.073 0.000 2.998 214 S HA 0.350 4.820 4.470 0.000 0.000 0.208 214 S C 0.146 174.817 174.600 0.119 0.000 0.876 214 S CA 0.067 58.346 58.200 0.132 0.000 0.836 214 S CB 0.471 63.749 63.200 0.131 0.000 0.817 214 S HN 0.870 nan 8.310 nan 0.000 0.631 215 W N -0.151 120.972 121.300 -0.295 0.000 2.962 215 W HA 0.662 5.322 4.660 -0.000 0.000 0.405 215 W C -0.231 176.101 176.519 -0.311 0.000 1.121 215 W CA -0.359 56.817 57.345 -0.282 0.000 1.164 215 W CB 0.246 29.540 29.460 -0.277 0.000 1.489 215 W HN 0.624 nan 8.180 nan 0.000 0.599 216 G N 0.080 108.905 108.800 0.041 0.000 2.321 216 G HA2 0.399 4.359 3.960 0.000 0.000 0.296 216 G HA3 0.399 4.359 3.960 0.000 0.000 0.296 216 G C -1.999 173.017 174.900 0.193 0.000 1.287 216 G CA -0.070 44.952 45.100 -0.129 0.000 0.846 216 G HN 0.687 nan 8.290 nan 0.000 0.508 220 c N 0.937 119.570 118.600 0.056 0.000 3.370 220 c HA 0.791 5.361 4.570 0.000 0.000 0.190 220 c C -0.497 173.623 174.090 0.050 0.000 1.647 220 c CA -0.580 55.781 56.329 0.053 0.000 1.277 220 c CB -0.712 41.825 42.510 0.044 0.000 2.037 220 c HN 0.589 nan 8.230 nan 0.000 0.537 221 Q N 1.056 120.887 119.800 0.052 0.000 2.852 221 Q HA 0.124 4.464 4.340 0.000 0.000 0.250 221 Q C -1.215 174.806 176.000 0.035 0.000 0.988 221 Q CA -0.371 55.456 55.803 0.039 0.000 0.905 221 Q CB 1.067 29.829 28.738 0.041 0.000 1.896 221 Q HN 0.778 nan 8.270 nan 0.000 0.464 222 K N 0.518 120.932 120.400 0.023 0.000 2.436 222 K HA 0.236 4.556 4.320 0.000 0.000 0.275 222 K C -0.070 176.527 176.600 -0.005 0.000 0.999 222 K CA 0.698 56.995 56.287 0.017 0.000 0.980 222 K CB 0.249 32.756 32.500 0.012 0.000 0.919 222 K HN 0.710 nan 8.250 nan 0.000 0.484 223 N N 0.483 119.175 118.700 -0.013 0.000 2.753 223 N HA -0.156 4.585 4.740 0.000 0.000 0.251 223 N C -1.159 174.274 175.510 -0.129 0.000 1.097 223 N CA 0.827 53.842 53.050 -0.060 0.000 0.786 223 N CB -0.377 38.072 38.487 -0.063 0.000 1.137 223 N HN 0.579 nan 8.380 nan 0.000 0.566 224 K N 0.028 120.383 120.400 -0.075 0.000 2.842 224 K HA 0.274 4.594 4.320 0.000 0.000 0.176 224 K C -2.483 174.151 176.600 0.056 0.000 1.080 224 K CA -1.203 55.033 56.287 -0.085 0.000 0.954 224 K CB 1.323 33.828 32.500 0.009 0.000 1.203 224 K HN 0.145 nan 8.250 nan 0.000 0.611 225 P HA 0.049 nan 4.420 nan 0.000 0.273 225 P C 0.431 177.783 177.300 0.087 0.000 1.250 225 P CA -0.134 63.028 63.100 0.103 0.000 0.793 225 P CB 0.829 32.582 31.700 0.087 0.000 1.011 226 G N -0.249 108.573 108.800 0.036 0.000 2.527 226 G HA2 0.422 4.383 3.960 0.000 0.000 0.248 226 G HA3 0.422 4.383 3.960 0.000 0.000 0.248 226 G C -0.612 173.984 174.900 -0.506 0.000 1.231 226 G CA -0.398 44.559 45.100 -0.239 0.000 0.838 226 G HN 0.350 nan 8.290 nan 0.000 0.570 227 V N 1.610 120.894 119.914 -1.051 0.000 2.513 227 V HA 0.514 4.634 4.120 0.000 0.000 0.299 227 V C -0.944 174.396 176.094 -1.256 0.000 1.035 227 V CA -0.582 61.042 62.300 -1.127 0.000 0.889 227 V CB 1.056 31.766 31.823 -1.856 0.000 0.988 227 V HN 0.658 nan 8.190 nan 0.000 0.440 228 Y N 0.505 120.383 120.300 -0.703 0.000 2.545 228 Y HA 0.482 5.033 4.550 0.000 0.000 0.348 228 Y C 0.688 176.277 175.900 -0.517 0.000 1.002 228 Y CA -0.923 56.776 58.100 -0.667 0.000 1.039 228 Y CB 1.906 39.749 38.460 -1.028 0.000 1.271 228 Y HN 0.505 nan 8.280 nan 0.000 0.467 229 T N 2.307 116.826 114.554 -0.060 0.000 2.834 229 T HA 0.069 4.419 4.350 0.000 0.000 0.298 229 T C 0.004 174.829 174.700 0.208 0.000 0.966 229 T CA -0.464 61.684 62.100 0.080 0.000 1.141 229 T CB 0.125 69.035 68.868 0.071 0.000 0.905 229 T HN 0.371 nan 8.240 nan 0.000 0.535 230 K N 4.072 124.682 120.400 0.350 0.000 2.171 230 K HA 0.193 4.513 4.320 0.000 0.000 0.274 230 K C 1.110 177.966 176.600 0.428 0.000 1.110 230 K CA -0.323 56.251 56.287 0.479 0.000 0.952 230 K CB -0.172 32.566 32.500 0.395 0.000 1.309 230 K HN 0.388 nan 8.250 nan 0.000 0.414 231 V N 3.250 123.395 119.914 0.385 0.000 2.392 231 V HA -0.374 3.746 4.120 0.000 0.000 0.249 231 V C 2.346 178.608 176.094 0.279 0.000 1.059 231 V CA 1.981 64.492 62.300 0.352 0.000 1.051 231 V CB -1.024 30.938 31.823 0.232 0.000 0.658 231 V HN 1.009 nan 8.190 nan 0.000 0.455 232 c N 0.480 119.182 118.600 0.170 0.000 2.409 232 c HA -0.107 4.463 4.570 0.000 0.000 0.284 232 c C 2.212 176.327 174.090 0.041 0.000 1.354 232 c CA 0.767 57.147 56.329 0.085 0.000 1.787 232 c CB -1.691 40.839 42.510 0.033 0.000 1.900 232 c HN 0.589 nan 8.230 nan 0.000 0.520 233 N N -0.114 118.577 118.700 -0.014 0.000 2.467 233 N HA 0.066 4.806 4.740 0.000 0.000 0.184 233 N C 0.611 175.890 175.510 -0.386 0.000 1.106 233 N CA 0.887 53.791 53.050 -0.244 0.000 0.892 233 N CB -0.320 37.910 38.487 -0.427 0.000 0.969 233 N HN 0.769 nan 8.380 nan 0.000 0.454 234 Y N -1.089 119.286 120.300 0.125 0.000 2.557 234 Y HA 0.256 4.806 4.550 0.001 0.000 0.247 234 Y C 1.800 177.843 175.900 0.238 0.000 1.164 234 Y CA -0.291 57.939 58.100 0.216 0.000 1.218 234 Y CB 0.205 38.812 38.460 0.244 0.000 1.210 234 Y HN -0.216 nan 8.280 nan 0.000 0.529 235 V N -0.723 119.332 119.914 0.236 0.000 2.282 235 V HA -0.319 3.801 4.120 0.000 0.000 0.249 235 V C 2.144 178.312 176.094 0.124 0.000 1.057 235 V CA 2.508 64.900 62.300 0.153 0.000 1.032 235 V CB -0.684 31.189 31.823 0.083 0.000 0.645 235 V HN 0.362 nan 8.190 nan 0.000 0.447 236 S N -1.683 114.093 115.700 0.127 0.000 2.383 236 S HA -0.229 4.241 4.470 0.000 0.000 0.227 236 S C 1.491 176.168 174.600 0.128 0.000 1.026 236 S CA 1.663 59.920 58.200 0.095 0.000 0.981 236 S CB -0.427 62.825 63.200 0.086 0.000 0.818 236 S HN 0.788 nan 8.310 nan 0.000 0.472 237 W N 2.304 123.644 121.300 0.065 0.000 2.381 237 W HA -0.021 4.640 4.660 0.001 0.000 0.301 237 W C 1.633 178.163 176.519 0.018 0.000 1.205 237 W CA 0.905 58.295 57.345 0.075 0.000 1.285 237 W CB -0.464 29.122 29.460 0.211 0.000 1.133 237 W HN 0.183 nan 8.180 nan 0.000 0.521 238 I N 0.860 121.442 120.570 0.021 0.000 2.142 238 I HA -0.359 3.811 4.170 0.000 0.000 0.240 238 I C 2.423 178.309 176.117 -0.384 0.000 1.078 238 I CA 1.808 62.946 61.300 -0.269 0.000 1.343 238 I CB -0.644 37.349 38.000 -0.012 0.000 1.046 238 I HN -0.064 nan 8.210 nan 0.000 0.405 239 K N 0.367 120.637 120.400 -0.217 0.000 2.057 239 K HA -0.218 4.102 4.320 0.000 0.000 0.207 239 K C 2.172 178.615 176.600 -0.262 0.000 1.049 239 K CA 1.420 57.574 56.287 -0.221 0.000 0.931 239 K CB -0.204 32.227 32.500 -0.115 0.000 0.714 239 K HN 0.403 nan 8.250 nan 0.000 0.440 240 Q N -0.118 119.539 119.800 -0.239 0.000 2.119 240 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 240 Q C 1.993 177.798 176.000 -0.325 0.000 0.972 240 Q CA 1.585 57.255 55.803 -0.223 0.000 0.847 240 Q CB 0.012 28.664 28.738 -0.144 0.000 0.903 240 Q HN 0.310 nan 8.270 nan 0.000 0.433 241 T N 1.026 115.257 114.554 -0.539 0.000 2.812 241 T HA -0.042 4.308 4.350 0.000 0.000 0.264 241 T C 1.849 176.215 174.700 -0.556 0.000 1.042 241 T CA 0.743 62.480 62.100 -0.605 0.000 1.140 241 T CB -0.077 68.178 68.868 -1.023 0.000 0.870 241 T HN 0.191 nan 8.240 nan 0.000 0.445 242 I N 1.397 121.527 120.570 -0.733 0.000 2.315 242 I HA -0.144 4.026 4.170 0.000 0.000 0.248 242 I C 2.846 178.718 176.117 -0.408 0.000 1.117 242 I CA 0.927 61.670 61.300 -0.927 0.000 1.404 242 I CB -0.390 36.953 38.000 -1.094 0.000 1.071 242 I HN 0.191 nan 8.210 nan 0.000 0.419 243 A N 0.389 123.033 122.820 -0.293 0.000 2.015 243 A HA -0.156 4.164 4.320 0.000 0.000 0.219 243 A C 2.240 179.770 177.584 -0.089 0.000 1.163 243 A CA 1.852 53.799 52.037 -0.151 0.000 0.646 243 A CB -0.481 18.440 19.000 -0.131 0.000 0.806 243 A HN 0.519 nan 8.150 nan 0.000 0.448 244 S N -1.173 114.463 115.700 -0.107 0.000 2.557 244 S HA 0.235 4.706 4.470 0.000 0.000 0.223 244 S C 0.384 174.986 174.600 0.003 0.000 0.969 244 S CA -0.652 57.518 58.200 -0.050 0.000 0.927 244 S CB -0.067 63.095 63.200 -0.065 0.000 0.806 244 S HN 0.477 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.731 118.700 0.052 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.158 53.050 0.181 0.000 0.885 245 N CB 0.000 38.674 38.487 0.311 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667