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 1zr0_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILST 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 0.000 176.122 176.117 0.009 0.000 1.063 16 I CA 0.000 61.305 61.300 0.008 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 17 V N 1.721 121.647 119.914 0.020 0.000 2.394 17 V HA 0.937 5.057 4.120 -0.000 0.000 0.282 17 V C 1.101 177.193 176.094 -0.002 0.000 1.031 17 V CA 0.427 62.734 62.300 0.011 0.000 0.881 17 V CB 1.036 32.871 31.823 0.020 0.000 0.982 17 V HN 1.426 nan 8.190 nan 0.000 0.451 18 G N 2.656 111.450 108.800 -0.010 0.000 2.179 18 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.257 18 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.257 18 G C 0.553 175.452 174.900 -0.002 0.000 1.010 18 G CA 0.438 45.528 45.100 -0.018 0.000 0.736 18 G HN 1.664 nan 8.290 nan 0.000 0.513 19 G N -0.697 108.105 108.800 0.002 0.000 2.574 19 G HA2 0.819 4.779 3.960 -0.000 0.000 0.248 19 G HA3 0.819 4.779 3.960 -0.000 0.000 0.248 19 G C -0.290 174.660 174.900 0.084 0.000 1.422 19 G CA -0.418 44.689 45.100 0.012 0.000 1.051 19 G HN 1.334 nan 8.290 nan 0.000 0.560 20 Y N -3.296 116.984 120.300 -0.033 0.000 2.553 20 Y HA 0.641 5.191 4.550 -0.000 0.000 0.347 20 Y C -0.090 175.785 175.900 -0.041 0.000 1.019 20 Y CA -1.340 56.740 58.100 -0.033 0.000 1.032 20 Y CB 0.641 39.084 38.460 -0.028 0.000 1.284 20 Y HN 0.422 nan 8.280 nan 0.000 0.466 21 T N 1.959 116.538 114.554 0.041 0.000 2.831 21 T HA -0.002 4.348 4.350 -0.000 0.000 0.291 21 T C 0.881 175.580 174.700 -0.001 0.000 0.981 21 T CA 0.006 62.088 62.100 -0.030 0.000 1.174 21 T CB 0.108 68.994 68.868 0.029 0.000 0.929 21 T HN 0.931 nan 8.240 nan 0.000 0.532 22 c N 2.918 121.423 118.600 -0.159 0.000 2.429 22 c HA 0.332 4.902 4.570 -0.000 0.000 0.277 22 c C 1.738 175.830 174.090 0.004 0.000 1.262 22 c CA 0.493 56.758 56.329 -0.107 0.000 1.733 22 c CB -1.693 40.689 42.510 -0.214 0.000 2.010 22 c HN 1.276 nan 8.230 nan 0.000 0.483 23 G N -0.811 107.978 108.800 -0.018 0.000 2.617 23 G HA2 0.398 4.358 3.960 -0.000 0.000 0.686 23 G HA3 0.398 4.358 3.960 -0.000 0.000 0.686 23 G C -0.621 174.268 174.900 -0.019 0.000 1.214 23 G CA -0.478 44.623 45.100 0.002 0.000 0.796 23 G HN 0.972 nan 8.290 nan 0.000 0.654 24 A N 0.760 123.581 122.820 0.000 0.000 2.450 24 A HA 0.646 4.966 4.320 -0.000 0.000 0.255 24 A C 1.247 178.830 177.584 -0.000 0.000 1.096 24 A CA 0.818 52.860 52.037 0.008 0.000 0.778 24 A CB -0.341 18.674 19.000 0.026 0.000 1.031 24 A HN 2.097 nan 8.150 nan 0.000 0.494 25 N N 1.007 119.706 118.700 -0.001 0.000 2.666 25 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 25 N C 0.555 176.038 175.510 -0.045 0.000 1.118 25 N CA 1.340 54.380 53.050 -0.016 0.000 0.722 25 N CB -1.189 37.303 38.487 0.008 0.000 1.050 25 N HN 0.648 nan 8.380 nan 0.000 0.550 26 T N -0.808 113.706 114.554 -0.066 0.000 3.100 26 T HA 0.139 4.489 4.350 -0.000 0.000 0.253 26 T C 0.553 175.175 174.700 -0.130 0.000 1.118 26 T CA 0.489 62.550 62.100 -0.064 0.000 1.058 26 T CB 0.507 69.353 68.868 -0.036 0.000 0.953 26 T HN 0.104 nan 8.240 nan 0.000 0.515 27 V N 3.501 123.269 119.914 -0.244 0.000 2.383 27 V HA 0.232 4.351 4.120 -0.000 0.000 0.261 27 V C -1.874 173.897 176.094 -0.537 0.000 0.987 27 V CA -1.389 60.592 62.300 -0.533 0.000 0.853 27 V CB 1.281 32.752 31.823 -0.586 0.000 1.095 27 V HN 0.097 nan 8.190 nan 0.000 0.461 28 P HA -0.079 nan 4.420 nan 0.000 0.237 28 P C 1.001 178.288 177.300 -0.022 0.000 1.178 28 P CA 0.757 63.790 63.100 -0.113 0.000 0.766 28 P CB 0.041 31.737 31.700 -0.006 0.000 0.876 29 Y N -1.220 119.100 120.300 0.034 0.000 2.517 29 Y HA 0.284 4.834 4.550 -0.000 0.000 0.281 29 Y C 1.243 177.174 175.900 0.051 0.000 1.125 29 Y CA -0.851 57.274 58.100 0.042 0.000 1.283 29 Y CB -1.413 37.067 38.460 0.034 0.000 1.042 29 Y HN -0.154 nan 8.280 nan 0.000 0.547 30 Q N 2.755 122.515 119.800 -0.067 0.000 2.289 30 Q HA 0.368 4.708 4.340 -0.000 0.000 0.273 30 Q C -0.442 175.649 176.000 0.152 0.000 1.029 30 Q CA -0.284 55.528 55.803 0.015 0.000 0.896 30 Q CB 1.029 29.660 28.738 -0.179 0.000 1.182 30 Q HN 0.359 nan 8.270 nan 0.000 0.385 31 V N 1.003 121.033 119.914 0.193 0.000 2.919 31 V HA 0.808 4.928 4.120 -0.000 0.000 0.316 31 V C -0.489 175.760 176.094 0.258 0.000 1.077 31 V CA -0.799 61.618 62.300 0.196 0.000 0.977 31 V CB 1.988 33.863 31.823 0.088 0.000 1.039 31 V HN 0.726 nan 8.190 nan 0.000 0.441 32 S N 2.827 118.591 115.700 0.108 0.000 2.489 32 S HA 0.706 5.176 4.470 -0.000 0.000 0.291 32 S C -0.601 173.829 174.600 -0.284 0.000 1.151 32 S CA -0.732 57.423 58.200 -0.075 0.000 1.082 32 S CB 0.486 63.508 63.200 -0.297 0.000 1.019 32 S HN 0.753 nan 8.310 nan 0.000 0.492 33 L N 5.195 126.090 121.223 -0.547 0.000 2.275 33 L HA 0.530 4.870 4.340 -0.000 0.000 0.288 33 L C 0.645 177.050 176.870 -0.776 0.000 1.046 33 L CA -0.691 53.729 54.840 -0.701 0.000 0.805 33 L CB 1.053 42.462 42.059 -1.083 0.000 1.193 33 L HN 0.676 nan 8.230 nan 0.000 0.426 38 G N 1.122 109.813 108.800 -0.182 0.000 2.232 38 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.226 38 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.226 38 G C -0.290 174.677 174.900 0.111 0.000 0.996 38 G CA 0.732 45.839 45.100 0.012 0.000 0.626 38 G HN 1.686 nan 8.290 nan 0.000 0.509 39 Y N -2.033 118.257 120.300 -0.017 0.000 2.662 39 Y HA 0.685 5.235 4.550 -0.000 0.000 0.334 39 Y C -0.458 175.463 175.900 0.035 0.000 1.185 39 Y CA -1.589 56.505 58.100 -0.009 0.000 1.074 39 Y CB 0.244 38.701 38.460 -0.006 0.000 1.330 39 Y HN 0.315 nan 8.280 nan 0.000 0.458 40 H N 3.442 122.476 119.070 -0.060 0.000 3.082 40 H HA 0.113 4.669 4.556 -0.000 0.000 0.275 40 H C -0.340 174.998 175.328 0.017 0.000 1.032 40 H CA 0.658 56.606 56.048 -0.167 0.000 1.477 40 H CB 0.567 30.192 29.762 -0.228 0.000 1.520 40 H HN 0.849 nan 8.280 nan 0.000 0.521 41 F N 2.492 122.143 119.950 -0.499 0.000 2.694 41 F HA 0.388 4.915 4.527 -0.000 0.000 0.292 41 F C -0.078 175.543 175.800 -0.298 0.000 1.121 41 F CA -0.735 57.117 58.000 -0.246 0.000 1.352 41 F CB 0.247 39.117 39.000 -0.217 0.000 1.107 41 F HN 0.295 nan 8.300 nan 0.000 0.597 42 c N 0.310 118.263 118.600 -1.078 0.000 3.303 42 c HA 0.679 5.249 4.570 -0.000 0.000 0.340 42 c C 0.594 174.294 174.090 -0.649 0.000 1.274 42 c CA -0.744 55.186 56.329 -0.665 0.000 1.234 42 c CB 1.080 43.251 42.510 -0.565 0.000 1.532 42 c HN 0.701 nan 8.230 nan 0.000 0.483 43 G N -0.030 108.667 108.800 -0.171 0.000 2.557 43 G HA2 0.842 4.802 3.960 -0.000 0.000 0.302 43 G HA3 0.842 4.802 3.960 -0.000 0.000 0.302 43 G C -0.187 174.686 174.900 -0.045 0.000 1.311 43 G CA 0.192 45.304 45.100 0.021 0.000 1.030 43 G HN 1.551 nan 8.290 nan 0.000 0.509 44 G N -2.040 106.785 108.800 0.042 0.000 2.506 44 G HA2 0.506 4.466 3.960 -0.000 0.000 0.292 44 G HA3 0.506 4.466 3.960 -0.000 0.000 0.292 44 G C -1.421 173.547 174.900 0.113 0.000 1.425 44 G CA -0.300 44.828 45.100 0.047 0.000 0.788 44 G HN 0.893 nan 8.290 nan 0.000 0.490 45 S N -0.502 115.271 115.700 0.122 0.000 2.561 45 S HA 0.533 5.003 4.470 -0.000 0.000 0.303 45 S C -0.800 173.886 174.600 0.143 0.000 1.110 45 S CA -0.482 57.817 58.200 0.166 0.000 1.034 45 S CB 1.651 64.928 63.200 0.127 0.000 1.010 45 S HN 0.747 nan 8.310 nan 0.000 0.482 46 L N 4.825 126.147 121.223 0.166 0.000 2.319 46 L HA 0.498 4.838 4.340 -0.000 0.000 0.280 46 L C 0.430 177.375 176.870 0.124 0.000 1.099 46 L CA 0.185 55.109 54.840 0.139 0.000 0.828 46 L CB 0.312 42.452 42.059 0.135 0.000 1.150 46 L HN 0.816 nan 8.230 nan 0.000 0.442 47 I N 0.572 121.216 120.570 0.123 0.000 4.288 47 I HA 0.490 4.660 4.170 -0.000 0.000 0.331 47 I C 0.080 176.258 176.117 0.102 0.000 1.322 47 I CA -0.213 61.144 61.300 0.094 0.000 1.149 47 I CB 0.214 38.263 38.000 0.082 0.000 1.112 47 I HN 0.552 nan 8.210 nan 0.000 0.403 48 N N -0.067 118.719 118.700 0.145 0.000 2.494 48 N HA 0.230 4.970 4.740 -0.000 0.000 0.270 48 N C 0.795 176.383 175.510 0.131 0.000 1.285 48 N CA 0.233 53.377 53.050 0.158 0.000 0.812 48 N CB 2.002 40.665 38.487 0.294 0.000 1.557 48 N HN 0.063 nan 8.380 nan 0.000 0.487 49 S N 0.628 116.390 115.700 0.102 0.000 2.428 49 S HA -0.256 4.214 4.470 -0.000 0.000 0.240 49 S C 0.665 175.294 174.600 0.049 0.000 1.036 49 S CA 1.523 59.765 58.200 0.070 0.000 1.009 49 S CB -0.136 63.097 63.200 0.055 0.000 0.803 49 S HN 0.684 nan 8.310 nan 0.000 0.486 50 Q N -1.443 118.404 119.800 0.078 0.000 2.140 50 Q HA 0.275 4.615 4.340 -0.000 0.000 0.227 50 Q C -1.345 174.445 176.000 -0.349 0.000 0.798 50 Q CA -0.182 55.568 55.803 -0.088 0.000 0.987 50 Q CB 0.784 29.474 28.738 -0.080 0.000 1.161 50 Q HN 0.656 nan 8.270 nan 0.000 0.480 51 W N 0.386 121.688 121.300 0.004 0.000 3.097 51 W HA 0.490 5.150 4.660 0.000 0.000 0.335 51 W C -0.885 175.641 176.519 0.012 0.000 1.114 51 W CA -0.542 56.802 57.345 -0.001 0.000 1.231 51 W CB 1.424 30.872 29.460 -0.020 0.000 1.388 51 W HN -0.343 nan 8.180 nan 0.000 0.485 52 V N 3.607 123.660 119.914 0.231 0.000 2.628 52 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 52 V C -0.553 175.651 176.094 0.183 0.000 1.045 52 V CA -1.092 61.305 62.300 0.162 0.000 0.905 52 V CB 1.911 33.780 31.823 0.078 0.000 0.997 52 V HN 0.275 nan 8.190 nan 0.000 0.436 53 V N 3.471 123.472 119.914 0.145 0.000 2.435 53 V HA 0.761 4.881 4.120 -0.000 0.000 0.290 53 V C 0.115 176.261 176.094 0.088 0.000 1.030 53 V CA 0.079 62.460 62.300 0.134 0.000 0.881 53 V CB 1.601 33.499 31.823 0.126 0.000 0.983 53 V HN 0.962 nan 8.190 nan 0.000 0.445 54 S N 2.884 118.623 115.700 0.065 0.000 2.819 54 S HA 0.870 5.340 4.470 -0.000 0.000 0.299 54 S C -0.612 173.965 174.600 -0.037 0.000 1.192 54 S CA 0.077 58.281 58.200 0.006 0.000 0.847 54 S CB 1.716 64.898 63.200 -0.029 0.000 1.224 54 S HN 1.163 nan 8.310 nan 0.000 0.537 55 A N 0.692 123.439 122.820 -0.122 0.000 2.327 55 A HA 0.730 5.050 4.320 -0.000 0.000 0.283 55 A C 1.265 178.693 177.584 -0.259 0.000 1.127 55 A CA 0.179 52.087 52.037 -0.215 0.000 0.810 55 A CB 0.251 19.021 19.000 -0.382 0.000 1.066 55 A HN 1.420 nan 8.150 nan 0.000 0.492 56 A N 1.121 123.757 122.820 -0.306 0.000 1.978 56 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 56 A C 1.695 179.113 177.584 -0.276 0.000 1.170 56 A CA 1.817 53.571 52.037 -0.472 0.000 0.636 56 A CB -0.951 17.269 19.000 -1.299 0.000 0.810 56 A HN 1.061 nan 8.150 nan 0.000 0.448 57 H N -2.566 116.432 119.070 -0.120 0.000 2.556 57 H HA 0.058 4.614 4.556 -0.000 0.000 0.268 57 H C 1.219 176.615 175.328 0.114 0.000 0.996 57 H CA 0.966 57.050 56.048 0.061 0.000 1.157 57 H CB -0.676 29.144 29.762 0.097 0.000 1.355 57 H HN 0.398 nan 8.280 nan 0.000 0.597 58 c N 1.273 119.769 118.600 -0.173 0.000 2.626 58 c HA 0.063 4.633 4.570 -0.000 0.000 0.266 58 c C 0.848 175.050 174.090 0.186 0.000 1.317 58 c CA -0.669 55.702 56.329 0.070 0.000 1.716 58 c CB -2.332 40.157 42.510 -0.035 0.000 1.819 58 c HN 0.562 nan 8.230 nan 0.000 0.578 59 Y N 3.022 123.338 120.300 0.026 0.000 2.610 59 Y HA 0.326 4.876 4.550 -0.000 0.000 0.332 59 Y C 0.262 176.148 175.900 -0.023 0.000 1.201 59 Y CA 0.674 58.788 58.100 0.023 0.000 1.465 59 Y CB 0.136 38.604 38.460 0.013 0.000 1.283 59 Y HN 0.231 nan 8.280 nan 0.000 0.563 60 K N 3.367 123.147 120.400 -1.033 0.000 2.532 60 K HA 0.371 4.691 4.320 -0.000 0.000 0.265 60 K C -1.216 174.849 176.600 -0.892 0.000 0.948 60 K CA -0.965 54.765 56.287 -0.928 0.000 0.842 60 K CB 1.927 34.027 32.500 -0.666 0.000 1.392 60 K HN 0.691 nan 8.250 nan 0.000 0.436 61 S N -0.271 115.094 115.700 -0.558 0.000 2.562 61 S HA 0.611 5.081 4.470 -0.000 0.000 0.275 61 S C 0.565 175.021 174.600 -0.240 0.000 1.281 61 S CA 0.113 58.145 58.200 -0.279 0.000 1.045 61 S CB 1.171 64.296 63.200 -0.124 0.000 0.962 61 S HN 0.951 nan 8.310 nan 0.000 0.503 62 G N 2.097 110.794 108.800 -0.172 0.000 2.643 62 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.280 62 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.280 62 G C -0.495 174.309 174.900 -0.160 0.000 1.120 62 G CA -0.324 44.687 45.100 -0.149 0.000 1.165 62 G HN 0.853 nan 8.290 nan 0.000 0.540 63 I N 0.213 120.714 120.570 -0.114 0.000 2.433 63 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 63 I C 0.315 176.390 176.117 -0.069 0.000 1.001 63 I CA -0.753 60.517 61.300 -0.050 0.000 1.119 63 I CB 2.117 40.118 38.000 0.003 0.000 1.289 63 I HN 0.337 nan 8.210 nan 0.000 0.438 64 Q N 5.451 125.199 119.800 -0.087 0.000 2.333 64 Q HA 0.468 4.808 4.340 -0.000 0.000 0.265 64 Q C -1.508 174.397 176.000 -0.159 0.000 0.989 64 Q CA -0.678 55.054 55.803 -0.118 0.000 0.842 64 Q CB 2.175 30.822 28.738 -0.152 0.000 1.262 64 Q HN 0.515 nan 8.270 nan 0.000 0.451 65 V N 5.055 124.900 119.914 -0.115 0.000 2.461 65 V HA 0.354 4.474 4.120 -0.000 0.000 0.275 65 V C -0.031 176.009 176.094 -0.090 0.000 1.047 65 V CA -0.197 62.037 62.300 -0.111 0.000 0.955 65 V CB 1.065 32.851 31.823 -0.062 0.000 0.988 65 V HN 0.711 nan 8.190 nan 0.000 0.471 66 R N 5.743 126.163 120.500 -0.132 0.000 2.320 66 R HA 0.640 4.980 4.340 -0.000 0.000 0.319 66 R C -0.948 175.385 176.300 0.055 0.000 0.969 66 R CA -0.464 55.594 56.100 -0.070 0.000 0.857 66 R CB 1.155 31.222 30.300 -0.388 0.000 1.160 66 R HN 0.607 nan 8.270 nan 0.000 0.491 70 E N 0.571 120.882 120.200 0.186 0.000 2.366 70 E HA 0.355 4.705 4.350 -0.000 0.000 0.266 70 E C 0.234 177.019 176.600 0.308 0.000 1.051 70 E CA 0.014 56.536 56.400 0.203 0.000 0.884 70 E CB 2.372 32.122 29.700 0.084 0.000 1.006 70 E HN 0.230 nan 8.360 nan 0.000 0.417 71 D N 0.915 121.466 120.400 0.251 0.000 3.208 71 D HA -0.069 4.571 4.640 -0.000 0.000 0.281 71 D C -0.098 176.392 176.300 0.318 0.000 1.328 71 D CA -0.040 54.138 54.000 0.297 0.000 1.102 71 D CB 0.297 41.185 40.800 0.148 0.000 1.267 71 D HN 0.180 nan 8.370 nan 0.000 0.405 72 N N 0.778 119.570 118.700 0.153 0.000 2.415 72 N HA 0.151 4.891 4.740 -0.000 0.000 0.246 72 N C 0.877 176.380 175.510 -0.012 0.000 1.078 72 N CA -0.118 52.981 53.050 0.081 0.000 0.942 72 N CB 0.570 39.092 38.487 0.058 0.000 1.140 72 N HN 0.403 nan 8.380 nan 0.000 0.501 73 I N -0.284 120.183 120.570 -0.171 0.000 3.428 73 I HA 0.161 4.331 4.170 -0.000 0.000 0.286 73 I C 0.459 176.472 176.117 -0.174 0.000 1.287 73 I CA 0.374 61.478 61.300 -0.326 0.000 1.396 73 I CB -0.034 37.495 38.000 -0.785 0.000 1.062 73 I HN 0.155 nan 8.210 nan 0.000 0.471 74 N N 1.487 120.135 118.700 -0.086 0.000 2.230 74 N HA 0.192 4.932 4.740 -0.000 0.000 0.202 74 N C -0.273 175.235 175.510 -0.003 0.000 1.119 74 N CA 0.367 53.394 53.050 -0.039 0.000 0.851 74 N CB 1.429 39.906 38.487 -0.018 0.000 0.990 74 N HN 0.410 nan 8.380 nan 0.000 0.497 75 V N -2.999 116.920 119.914 0.010 0.000 2.891 75 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 75 V C -0.346 175.777 176.094 0.049 0.000 1.171 75 V CA -1.062 61.255 62.300 0.028 0.000 0.943 75 V CB 1.789 33.625 31.823 0.022 0.000 1.037 75 V HN -0.320 nan 8.190 nan 0.000 0.427 76 V N 3.472 123.418 119.914 0.053 0.000 2.322 76 V HA 0.289 4.409 4.120 -0.000 0.000 0.258 76 V C 1.444 177.535 176.094 -0.005 0.000 1.074 76 V CA 0.216 62.544 62.300 0.048 0.000 0.909 76 V CB 0.620 32.478 31.823 0.058 0.000 1.090 76 V HN 1.112 nan 8.190 nan 0.000 0.486 77 E N 3.850 124.043 120.200 -0.011 0.000 2.204 77 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 77 E C 1.090 177.661 176.600 -0.049 0.000 0.989 77 E CA 0.850 57.238 56.400 -0.020 0.000 0.824 77 E CB 0.212 29.907 29.700 -0.007 0.000 0.756 77 E HN 1.000 nan 8.360 nan 0.000 0.477 78 G N 1.360 110.103 108.800 -0.095 0.000 2.977 78 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.686 78 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.686 78 G C 0.092 174.932 174.900 -0.100 0.000 1.088 78 G CA 0.811 45.840 45.100 -0.119 0.000 0.845 78 G HN 0.516 nan 8.290 nan 0.000 0.565 79 N N -1.501 117.125 118.700 -0.123 0.000 2.459 79 N HA -0.183 4.557 4.740 -0.000 0.000 0.185 79 N C 0.197 175.651 175.510 -0.094 0.000 1.661 79 N CA 1.534 54.535 53.050 -0.081 0.000 3.302 79 N CB -1.021 37.442 38.487 -0.041 0.000 1.502 79 N HN 1.107 nan 8.380 nan 0.000 1.128 80 E N 1.125 121.256 120.200 -0.114 0.000 2.516 80 E HA 0.059 4.409 4.350 -0.000 0.000 0.270 80 E C -0.416 176.102 176.600 -0.136 0.000 1.130 80 E CA 0.856 57.212 56.400 -0.074 0.000 1.023 80 E CB 0.166 29.843 29.700 -0.038 0.000 1.004 80 E HN 0.432 nan 8.360 nan 0.000 0.463 81 Q N 0.973 120.776 119.800 0.006 0.000 2.333 81 Q HA 0.338 4.678 4.340 -0.000 0.000 0.268 81 Q C -1.163 174.983 176.000 0.243 0.000 1.007 81 Q CA -0.582 55.232 55.803 0.019 0.000 0.810 81 Q CB 1.012 29.772 28.738 0.036 0.000 1.264 81 Q HN 0.316 nan 8.270 nan 0.000 0.452 82 F N 3.779 123.711 119.950 -0.031 0.000 2.332 82 F HA 0.512 5.039 4.527 -0.000 0.000 0.368 82 F C -0.082 175.693 175.800 -0.042 0.000 1.110 82 F CA -1.283 56.692 58.000 -0.041 0.000 1.087 82 F CB 0.313 39.287 39.000 -0.043 0.000 1.235 82 F HN 0.328 nan 8.300 nan 0.000 0.470 83 I N 1.495 122.138 120.570 0.122 0.000 2.582 83 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 83 I C 0.018 176.130 176.117 -0.009 0.000 1.066 83 I CA -0.603 60.720 61.300 0.038 0.000 1.053 83 I CB 2.161 40.165 38.000 0.006 0.000 1.241 83 I HN 0.274 nan 8.210 nan 0.000 0.421 84 S N 3.698 119.384 115.700 -0.022 0.000 2.562 84 S HA 0.434 4.904 4.470 -0.000 0.000 0.281 84 S C 0.291 174.849 174.600 -0.069 0.000 1.333 84 S CA -0.689 57.484 58.200 -0.045 0.000 1.052 84 S CB 0.975 64.152 63.200 -0.039 0.000 0.884 84 S HN 0.691 nan 8.310 nan 0.000 0.506 85 A N 2.250 125.024 122.820 -0.076 0.000 2.409 85 A HA 0.413 4.733 4.320 -0.000 0.000 0.262 85 A C 1.242 178.773 177.584 -0.088 0.000 1.113 85 A CA -0.333 51.648 52.037 -0.094 0.000 0.790 85 A CB 0.134 19.090 19.000 -0.074 0.000 1.046 85 A HN 0.913 nan 8.150 nan 0.000 0.496 86 S N 1.658 117.287 115.700 -0.118 0.000 2.486 86 S HA 0.172 4.642 4.470 -0.000 0.000 0.220 86 S C 0.534 175.099 174.600 -0.059 0.000 1.011 86 S CA 0.346 58.492 58.200 -0.090 0.000 0.921 86 S CB 0.057 63.189 63.200 -0.113 0.000 0.785 86 S HN 0.632 nan 8.310 nan 0.000 0.517 87 K N 1.169 121.525 120.400 -0.073 0.000 2.553 87 K HA 0.500 4.820 4.320 -0.000 0.000 0.250 87 K C -1.636 174.995 176.600 0.052 0.000 0.953 87 K CA -0.219 56.069 56.287 0.002 0.000 0.800 87 K CB 2.277 34.766 32.500 -0.018 0.000 1.243 87 K HN 0.055 nan 8.250 nan 0.000 0.435 88 S N 2.876 118.668 115.700 0.153 0.000 2.596 88 S HA 0.525 4.995 4.470 -0.000 0.000 0.318 88 S C -0.344 174.431 174.600 0.293 0.000 1.097 88 S CA -0.676 57.665 58.200 0.235 0.000 1.080 88 S CB 0.651 63.999 63.200 0.247 0.000 0.991 88 S HN 0.413 nan 8.310 nan 0.000 0.471 89 I N 3.216 123.959 120.570 0.288 0.000 2.382 89 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 89 I C -0.230 176.082 176.117 0.325 0.000 1.007 89 I CA -0.644 60.826 61.300 0.283 0.000 1.142 89 I CB 1.430 39.619 38.000 0.315 0.000 1.289 89 I HN 0.278 nan 8.210 nan 0.000 0.453 90 V N 5.176 125.188 119.914 0.164 0.000 2.834 90 V HA 0.092 4.212 4.120 -0.000 0.000 0.301 90 V C 0.575 176.727 176.094 0.097 0.000 1.066 90 V CA -0.509 61.824 62.300 0.056 0.000 1.052 90 V CB 1.124 32.889 31.823 -0.096 0.000 1.021 90 V HN 0.624 nan 8.190 nan 0.000 0.480 91 H N 6.565 125.511 119.070 -0.206 0.000 2.848 91 H HA 0.102 4.658 4.556 -0.000 0.000 0.317 91 H C -1.636 173.572 175.328 -0.201 0.000 1.046 91 H CA -1.474 54.251 56.048 -0.540 0.000 1.470 91 H CB 1.769 30.998 29.762 -0.888 0.000 1.483 91 H HN 0.376 nan 8.280 nan 0.000 0.548 92 P HA -0.114 nan 4.420 nan 0.000 0.220 92 P C 0.612 177.832 177.300 -0.135 0.000 1.144 92 P CA 0.975 63.938 63.100 -0.229 0.000 0.800 92 P CB 0.292 31.879 31.700 -0.188 0.000 0.772 93 S N -1.870 113.775 115.700 -0.092 0.000 2.583 93 S HA 0.094 4.564 4.470 -0.000 0.000 0.239 93 S C 0.192 174.902 174.600 0.182 0.000 0.966 93 S CA -0.572 57.690 58.200 0.102 0.000 0.973 93 S CB -0.841 62.462 63.200 0.173 0.000 0.794 93 S HN 0.105 nan 8.310 nan 0.000 0.463 94 Y N 3.379 123.704 120.300 0.041 0.000 2.411 94 Y HA 0.374 4.924 4.550 -0.000 0.000 0.333 94 Y C 0.061 175.949 175.900 -0.020 0.000 1.186 94 Y CA -0.951 57.150 58.100 0.001 0.000 1.381 94 Y CB 0.188 38.633 38.460 -0.025 0.000 1.273 94 Y HN 0.207 nan 8.280 nan 0.000 0.546 95 N N 4.240 122.481 118.700 -0.764 0.000 2.500 95 N HA 0.259 4.999 4.740 -0.000 0.000 0.291 95 N C -1.509 173.501 175.510 -0.834 0.000 1.092 95 N CA -0.399 52.238 53.050 -0.688 0.000 0.890 95 N CB 0.954 39.270 38.487 -0.284 0.000 1.466 95 N HN 0.675 nan 8.380 nan 0.000 0.507 96 S N 2.715 117.916 115.700 -0.832 0.000 2.624 96 S HA 0.226 4.696 4.470 -0.000 0.000 0.263 96 S C 0.958 175.402 174.600 -0.260 0.000 1.287 96 S CA 1.082 59.054 58.200 -0.380 0.000 0.990 96 S CB 0.417 63.511 63.200 -0.177 0.000 0.950 96 S HN 1.079 nan 8.310 nan 0.000 0.561 97 N N -0.764 117.807 118.700 -0.215 0.000 2.366 97 N HA -0.306 4.434 4.740 -0.000 0.000 0.211 97 N C 0.960 176.326 175.510 -0.240 0.000 1.174 97 N CA 2.194 55.118 53.050 -0.210 0.000 2.731 97 N CB -2.380 36.013 38.487 -0.156 0.000 0.831 97 N HN 0.702 nan 8.380 nan 0.000 0.452 98 T N -0.347 114.077 114.554 -0.216 0.000 2.978 98 T HA 0.178 4.528 4.350 -0.000 0.000 0.262 98 T C 1.074 175.638 174.700 -0.226 0.000 1.063 98 T CA 0.840 62.819 62.100 -0.201 0.000 1.140 98 T CB -0.718 68.074 68.868 -0.127 0.000 0.886 98 T HN 1.389 nan 8.240 nan 0.000 0.470 99 L N 1.179 122.291 121.223 -0.185 0.000 3.325 99 L HA -0.100 4.240 4.340 -0.000 0.000 0.562 99 L C -0.946 175.953 176.870 0.049 0.000 1.004 99 L CA 0.262 55.100 54.840 -0.004 0.000 1.212 99 L CB -2.458 39.554 42.059 -0.080 0.000 1.097 99 L HN 0.407 nan 8.230 nan 0.000 0.613 100 N N 3.123 121.879 118.700 0.093 0.000 2.242 100 N HA 0.529 5.269 4.740 -0.000 0.000 0.292 100 N C -0.244 175.363 175.510 0.162 0.000 1.125 100 N CA -0.060 53.057 53.050 0.112 0.000 0.783 100 N CB 1.195 39.717 38.487 0.059 0.000 1.558 100 N HN 0.636 nan 8.380 nan 0.000 0.472 101 N N 0.699 119.456 118.700 0.096 0.000 2.758 101 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 101 N C -1.289 174.145 175.510 -0.126 0.000 1.076 101 N CA 0.559 53.550 53.050 -0.100 0.000 0.696 101 N CB -1.052 37.370 38.487 -0.108 0.000 0.979 101 N HN 0.648 nan 8.380 nan 0.000 0.550 102 D N 1.366 121.742 120.400 -0.041 0.000 2.498 102 D HA 0.397 5.037 4.640 -0.000 0.000 0.229 102 D C 0.178 176.339 176.300 -0.233 0.000 1.188 102 D CA 0.134 54.059 54.000 -0.124 0.000 1.028 102 D CB -0.232 40.634 40.800 0.110 0.000 1.087 102 D HN 0.522 nan 8.370 nan 0.000 0.510 103 I N 2.032 122.391 120.570 -0.352 0.000 2.787 103 I HA 0.381 4.551 4.170 -0.000 0.000 0.294 103 I C -2.022 174.008 176.117 -0.145 0.000 1.365 103 I CA -0.888 60.253 61.300 -0.264 0.000 1.029 103 I CB 1.770 39.504 38.000 -0.445 0.000 1.313 103 I HN 0.160 nan 8.210 nan 0.000 0.431 104 M N 7.531 127.146 119.600 0.026 0.000 2.518 104 M HA 0.577 5.057 4.480 -0.000 0.000 0.300 104 M C -2.208 174.258 176.300 0.277 0.000 1.175 104 M CA -0.674 54.730 55.300 0.174 0.000 0.890 104 M CB 2.298 34.952 32.600 0.090 0.000 1.710 104 M HN 0.590 nan 8.290 nan 0.000 0.453 105 L N 5.054 126.503 121.223 0.376 0.000 2.296 105 L HA 0.571 4.911 4.340 -0.000 0.000 0.286 105 L C -1.051 176.033 176.870 0.356 0.000 1.023 105 L CA -0.501 54.554 54.840 0.358 0.000 0.812 105 L CB 1.790 44.008 42.059 0.264 0.000 1.223 105 L HN 0.668 nan 8.230 nan 0.000 0.421 106 I N 3.606 124.338 120.570 0.272 0.000 2.354 106 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 106 I C -0.075 175.963 176.117 -0.130 0.000 0.989 106 I CA -0.565 60.789 61.300 0.090 0.000 1.188 106 I CB 1.688 39.710 38.000 0.037 0.000 1.342 106 I HN 0.502 nan 8.210 nan 0.000 0.457 107 K N 6.777 126.872 120.400 -0.509 0.000 2.156 107 K HA 0.577 4.897 4.320 -0.000 0.000 0.271 107 K C -0.820 175.471 176.600 -0.515 0.000 0.995 107 K CA -0.526 55.126 56.287 -1.059 0.000 0.890 107 K CB 1.000 32.683 32.500 -1.362 0.000 1.073 107 K HN 0.515 nan 8.250 nan 0.000 0.454 108 L N 3.848 124.798 121.223 -0.454 0.000 2.439 108 L HA 0.221 4.561 4.340 -0.000 0.000 0.261 108 L C 1.556 178.297 176.870 -0.216 0.000 1.153 108 L CA -0.341 54.351 54.840 -0.247 0.000 0.808 108 L CB 0.791 42.748 42.059 -0.169 0.000 1.126 108 L HN 0.773 nan 8.230 nan 0.000 0.460 109 K N 0.379 120.699 120.400 -0.134 0.000 2.155 109 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 109 K C 0.493 177.043 176.600 -0.083 0.000 1.052 109 K CA 0.854 57.082 56.287 -0.100 0.000 0.948 109 K CB 0.312 32.773 32.500 -0.065 0.000 0.728 109 K HN 0.777 nan 8.250 nan 0.000 0.448 110 S N -1.399 114.256 115.700 -0.075 0.000 2.618 110 S HA 0.642 5.112 4.470 -0.000 0.000 0.277 110 S C -0.941 173.628 174.600 -0.053 0.000 1.138 110 S CA -0.990 57.179 58.200 -0.053 0.000 0.844 110 S CB 1.823 65.004 63.200 -0.032 0.000 1.127 110 S HN 0.143 nan 8.310 nan 0.000 0.474 111 A N 1.136 123.936 122.820 -0.033 0.000 2.401 111 A HA 0.717 5.037 4.320 -0.000 0.000 0.259 111 A C 0.782 178.362 177.584 -0.006 0.000 1.103 111 A CA -0.119 51.907 52.037 -0.019 0.000 0.789 111 A CB -0.514 18.486 19.000 0.000 0.000 1.035 111 A HN 1.776 nan 8.150 nan 0.000 0.491 112 A N 2.645 125.467 122.820 0.003 0.000 2.511 112 A HA 0.438 4.758 4.320 -0.000 0.000 0.242 112 A C 0.741 178.337 177.584 0.020 0.000 1.069 112 A CA 0.160 52.207 52.037 0.017 0.000 0.763 112 A CB -0.166 18.852 19.000 0.031 0.000 1.001 112 A HN 0.871 nan 8.150 nan 0.000 0.498 113 S N 2.050 117.759 115.700 0.016 0.000 2.448 113 S HA 0.374 4.844 4.470 -0.000 0.000 0.279 113 S C 0.095 174.709 174.600 0.023 0.000 1.195 113 S CA -0.244 57.965 58.200 0.015 0.000 1.051 113 S CB -0.075 63.129 63.200 0.007 0.000 0.948 113 S HN 0.518 nan 8.310 nan 0.000 0.493 114 L N 5.130 126.369 121.223 0.027 0.000 2.395 114 L HA 0.503 4.843 4.340 -0.000 0.000 0.269 114 L C 0.531 177.418 176.870 0.029 0.000 1.133 114 L CA -0.206 54.654 54.840 0.034 0.000 0.812 114 L CB 0.573 42.656 42.059 0.039 0.000 1.125 114 L HN 0.849 nan 8.230 nan 0.000 0.452 115 N N -1.159 117.560 118.700 0.032 0.000 3.373 115 N HA 0.010 4.750 4.740 -0.000 0.000 0.275 115 N C 0.002 175.530 175.510 0.030 0.000 1.489 115 N CA -0.378 52.688 53.050 0.026 0.000 0.872 115 N CB 0.929 39.428 38.487 0.019 0.000 1.555 115 N HN 0.311 nan 8.380 nan 0.000 0.500 116 S N -0.434 115.281 115.700 0.025 0.000 2.442 116 S HA -0.080 4.390 4.470 -0.000 0.000 0.236 116 S C 1.184 175.800 174.600 0.026 0.000 1.007 116 S CA 1.126 59.341 58.200 0.026 0.000 0.965 116 S CB -0.365 62.847 63.200 0.020 0.000 0.773 116 S HN 0.546 nan 8.310 nan 0.000 0.504 117 R N -0.420 120.095 120.500 0.025 0.000 2.254 117 R HA 0.322 4.662 4.340 -0.000 0.000 0.193 117 R C -0.483 175.837 176.300 0.033 0.000 0.929 117 R CA 0.197 56.312 56.100 0.024 0.000 1.038 117 R CB 0.669 30.983 30.300 0.024 0.000 1.009 117 R HN 0.262 nan 8.270 nan 0.000 0.512 118 V N 1.140 121.079 119.914 0.041 0.000 2.407 118 V HA 0.721 4.841 4.120 -0.000 0.000 0.291 118 V C -0.705 175.428 176.094 0.065 0.000 1.018 118 V CA -0.863 61.471 62.300 0.056 0.000 0.842 118 V CB 1.394 33.248 31.823 0.053 0.000 0.996 118 V HN 0.203 nan 8.190 nan 0.000 0.426 119 A N 3.425 126.298 122.820 0.089 0.000 2.517 119 A HA 0.820 5.140 4.320 -0.000 0.000 0.297 119 A C -0.126 177.545 177.584 0.146 0.000 1.050 119 A CA -0.320 51.779 52.037 0.103 0.000 0.694 119 A CB 1.845 20.907 19.000 0.103 0.000 1.277 119 A HN 0.998 nan 8.150 nan 0.000 0.400 120 S N 0.888 116.658 115.700 0.116 0.000 2.614 120 S HA 0.667 5.137 4.470 -0.000 0.000 0.265 120 S C -0.065 174.589 174.600 0.089 0.000 1.303 120 S CA -0.199 58.068 58.200 0.111 0.000 1.000 120 S CB 0.876 64.123 63.200 0.079 0.000 0.935 120 S HN 1.452 nan 8.310 nan 0.000 0.551 121 I N 1.563 122.145 120.570 0.020 0.000 2.474 121 I HA 0.433 4.603 4.170 -0.000 0.000 0.294 121 I C 0.018 176.089 176.117 -0.078 0.000 1.005 121 I CA -0.378 60.849 61.300 -0.121 0.000 1.113 121 I CB 1.922 39.645 38.000 -0.462 0.000 1.289 121 I HN 0.938 nan 8.210 nan 0.000 0.436 122 S N 7.010 122.667 115.700 -0.073 0.000 2.562 122 S HA 0.455 4.925 4.470 -0.000 0.000 0.281 122 S C 0.112 174.686 174.600 -0.043 0.000 1.333 122 S CA -0.725 57.450 58.200 -0.041 0.000 1.052 122 S CB 0.366 63.546 63.200 -0.032 0.000 0.884 122 S HN 0.602 nan 8.310 nan 0.000 0.506 123 L N 2.445 123.656 121.223 -0.020 0.000 2.452 123 L HA 0.340 4.680 4.340 -0.000 0.000 0.267 123 L C -2.008 174.855 176.870 -0.011 0.000 1.188 123 L CA -2.070 52.766 54.840 -0.006 0.000 0.821 123 L CB -0.010 42.052 42.059 0.006 0.000 1.102 123 L HN 0.474 nan 8.230 nan 0.000 0.470 124 P HA 0.113 nan 4.420 nan 0.000 0.271 124 P C -0.542 176.750 177.300 -0.013 0.000 1.218 124 P CA -0.372 62.719 63.100 -0.015 0.000 0.780 124 P CB 0.591 32.284 31.700 -0.012 0.000 0.901 128 c N 2.065 120.627 118.600 -0.062 0.000 2.553 128 c HA 0.899 5.469 4.570 -0.000 0.000 0.345 128 c C 1.250 175.273 174.090 -0.112 0.000 1.369 128 c CA 0.364 56.638 56.329 -0.091 0.000 2.447 128 c CB 0.307 42.763 42.510 -0.089 0.000 2.358 128 c HN 1.124 nan 8.230 nan 0.000 0.676 129 A N 1.170 123.889 122.820 -0.169 0.000 2.340 129 A HA 0.697 5.017 4.320 -0.000 0.000 0.331 129 A C 0.152 177.631 177.584 -0.176 0.000 1.140 129 A CA -0.298 51.636 52.037 -0.171 0.000 0.801 129 A CB 0.668 19.538 19.000 -0.216 0.000 1.234 129 A HN 0.981 nan 8.150 nan 0.000 0.469 133 G N 1.013 109.783 108.800 -0.051 0.000 2.176 133 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.232 133 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.232 133 G C 0.319 175.187 174.900 -0.053 0.000 0.986 133 G CA 0.586 45.654 45.100 -0.053 0.000 0.643 133 G HN 1.779 nan 8.290 nan 0.000 0.522 134 T N 0.169 114.687 114.554 -0.059 0.000 2.913 134 T HA 0.591 4.941 4.350 -0.000 0.000 0.287 134 T C 0.107 174.779 174.700 -0.045 0.000 1.008 134 T CA -0.172 61.895 62.100 -0.054 0.000 1.067 134 T CB 2.256 71.084 68.868 -0.067 0.000 0.996 134 T HN 0.357 nan 8.240 nan 0.000 0.513 135 Q N 0.063 119.847 119.800 -0.027 0.000 2.230 135 Q HA 0.552 4.892 4.340 -0.000 0.000 0.248 135 Q C -1.260 174.738 176.000 -0.002 0.000 0.915 135 Q CA -0.273 55.526 55.803 -0.006 0.000 0.900 135 Q CB 0.667 29.412 28.738 0.011 0.000 1.229 135 Q HN 0.861 nan 8.270 nan 0.000 0.439 136 c N 2.125 120.734 118.600 0.014 0.000 3.090 136 c HA 0.563 5.133 4.570 -0.000 0.000 0.305 136 c C -1.413 172.699 174.090 0.036 0.000 1.292 136 c CA -0.994 55.343 56.329 0.013 0.000 1.482 136 c CB 1.352 43.858 42.510 -0.006 0.000 1.897 136 c HN 0.808 nan 8.230 nan 0.000 0.469 137 L N 2.752 124.002 121.223 0.044 0.000 2.272 137 L HA 0.728 5.068 4.340 -0.000 0.000 0.289 137 L C -0.756 176.139 176.870 0.043 0.000 1.032 137 L CA 0.061 54.940 54.840 0.065 0.000 0.810 137 L CB 0.388 42.510 42.059 0.106 0.000 1.205 137 L HN 0.551 nan 8.230 nan 0.000 0.422 138 I N 4.303 124.879 120.570 0.009 0.000 2.465 138 I HA 0.647 4.817 4.170 -0.000 0.000 0.291 138 I C -0.298 175.793 176.117 -0.043 0.000 1.014 138 I CA -0.277 61.019 61.300 -0.008 0.000 1.093 138 I CB 1.933 39.916 38.000 -0.029 0.000 1.267 138 I HN 0.686 nan 8.210 nan 0.000 0.431 139 S N 3.325 118.996 115.700 -0.049 0.000 2.671 139 S HA 1.034 5.504 4.470 -0.000 0.000 0.277 139 S C -0.455 174.050 174.600 -0.158 0.000 1.165 139 S CA -0.490 57.615 58.200 -0.157 0.000 0.822 139 S CB 2.439 65.498 63.200 -0.236 0.000 1.150 139 S HN 1.226 nan 8.310 nan 0.000 0.479 140 G N -0.666 107.953 108.800 -0.302 0.000 2.359 140 G HA2 0.280 4.240 3.960 -0.000 0.000 0.293 140 G HA3 0.280 4.240 3.960 -0.000 0.000 0.293 140 G C -1.485 173.212 174.900 -0.339 0.000 1.300 140 G CA -0.747 44.171 45.100 -0.304 0.000 0.888 140 G HN 0.658 nan 8.290 nan 0.000 0.541 141 W N 1.626 122.886 121.300 -0.068 0.000 3.151 141 W HA 0.432 5.092 4.660 -0.000 0.000 0.424 141 W C 1.053 177.537 176.519 -0.058 0.000 1.012 141 W CA 0.003 57.253 57.345 -0.158 0.000 2.018 141 W CB 0.508 29.697 29.460 -0.452 0.000 1.087 141 W HN 0.802 nan 8.180 nan 0.000 0.740 142 G N 1.022 109.935 108.800 0.188 0.000 2.563 142 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.283 142 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.283 142 G C 0.159 175.227 174.900 0.280 0.000 1.309 142 G CA -0.421 44.834 45.100 0.257 0.000 1.022 142 G HN -0.027 nan 8.290 nan 0.000 0.501 143 N N -1.297 117.597 118.700 0.322 0.000 2.237 143 N HA 0.030 4.770 4.740 -0.000 0.000 0.222 143 N C 1.192 176.734 175.510 0.053 0.000 1.311 143 N CA 1.052 54.184 53.050 0.138 0.000 0.880 143 N CB 0.579 39.124 38.487 0.098 0.000 1.106 143 N HN 0.489 nan 8.380 nan 0.000 0.435 144 T N -2.463 112.078 114.554 -0.021 0.000 3.231 144 T HA 0.349 4.699 4.350 -0.000 0.000 0.292 144 T C -0.147 174.539 174.700 -0.023 0.000 1.001 144 T CA -0.391 61.702 62.100 -0.013 0.000 0.920 144 T CB -0.092 68.766 68.868 -0.017 0.000 1.140 144 T HN 0.354 nan 8.240 nan 0.000 0.525 145 K N 1.247 121.628 120.400 -0.031 0.000 2.397 145 K HA 0.468 4.788 4.320 -0.000 0.000 0.253 145 K C 0.664 177.259 176.600 -0.009 0.000 0.932 145 K CA -0.386 55.883 56.287 -0.030 0.000 0.795 145 K CB 2.125 34.589 32.500 -0.060 0.000 1.159 145 K HN 0.109 nan 8.250 nan 0.000 0.424 146 S N 0.175 115.874 115.700 -0.001 0.000 2.470 146 S HA 0.049 4.519 4.470 -0.000 0.000 0.225 146 S C 0.526 175.132 174.600 0.010 0.000 1.006 146 S CA 0.216 58.423 58.200 0.012 0.000 0.934 146 S CB 0.219 63.427 63.200 0.012 0.000 0.778 146 S HN 0.319 nan 8.310 nan 0.000 0.517 147 S N 0.602 116.301 115.700 -0.001 0.000 2.672 147 S HA 0.701 5.171 4.470 -0.000 0.000 0.291 147 S C 0.263 174.854 174.600 -0.015 0.000 1.145 147 S CA -0.291 57.908 58.200 -0.002 0.000 1.013 147 S CB 1.217 64.417 63.200 0.000 0.000 1.017 147 S HN 1.067 nan 8.310 nan 0.000 0.487 148 G N 2.431 111.222 108.800 -0.014 0.000 2.553 148 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.242 148 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.242 148 G C -0.346 174.516 174.900 -0.062 0.000 1.277 148 G CA -0.141 44.941 45.100 -0.030 0.000 0.910 148 G HN 1.575 nan 8.290 nan 0.000 0.576 149 T N -3.742 110.744 114.554 -0.114 0.000 3.143 149 T HA 0.698 5.048 4.350 -0.000 0.000 0.312 149 T C -0.639 173.845 174.700 -0.360 0.000 0.986 149 T CA 0.561 62.511 62.100 -0.250 0.000 1.024 149 T CB 1.661 70.402 68.868 -0.212 0.000 1.030 149 T HN 1.976 nan 8.240 nan 0.000 0.448 150 S N 2.471 117.889 115.700 -0.469 0.000 2.736 150 S HA 0.625 5.095 4.470 -0.000 0.000 0.285 150 S C -1.722 172.627 174.600 -0.417 0.000 1.163 150 S CA -0.708 57.244 58.200 -0.413 0.000 1.025 150 S CB 0.485 63.581 63.200 -0.174 0.000 1.030 150 S HN 0.596 nan 8.310 nan 0.000 0.486 151 Y N 4.480 124.802 120.300 0.037 0.000 2.341 151 Y HA 0.544 5.094 4.550 -0.000 0.000 0.337 151 Y C -1.674 174.251 175.900 0.043 0.000 1.014 151 Y CA -2.169 55.958 58.100 0.045 0.000 1.111 151 Y CB 0.566 39.054 38.460 0.047 0.000 1.194 151 Y HN 0.477 nan 8.280 nan 0.000 0.462 152 P HA 0.174 nan 4.420 nan 0.000 0.279 152 P C -0.311 177.092 177.300 0.171 0.000 1.252 152 P CA -0.323 62.865 63.100 0.147 0.000 0.811 152 P CB 1.718 33.492 31.700 0.124 0.000 1.035 153 D N -0.472 120.006 120.400 0.130 0.000 2.183 153 D HA -0.030 4.610 4.640 -0.000 0.000 0.203 153 D C 0.937 177.368 176.300 0.220 0.000 0.969 153 D CA 1.081 55.152 54.000 0.118 0.000 0.842 153 D CB 0.030 40.877 40.800 0.078 0.000 0.957 153 D HN 0.285 nan 8.370 nan 0.000 0.484 154 V N -0.695 119.351 119.914 0.221 0.000 2.769 154 V HA 0.443 4.563 4.120 -0.000 0.000 0.312 154 V C -0.160 175.971 176.094 0.061 0.000 1.058 154 V CA -1.294 61.136 62.300 0.215 0.000 0.952 154 V CB 2.131 34.007 31.823 0.088 0.000 1.019 154 V HN -0.116 nan 8.190 nan 0.000 0.445 155 L N 3.954 125.076 121.223 -0.169 0.000 2.490 155 L HA 0.380 4.720 4.340 -0.000 0.000 0.274 155 L C 0.254 176.878 176.870 -0.411 0.000 1.201 155 L CA 0.866 55.282 54.840 -0.706 0.000 0.869 155 L CB -0.068 41.524 42.059 -0.779 0.000 1.123 155 L HN 0.819 nan 8.230 nan 0.000 0.484 156 K N 4.071 124.215 120.400 -0.426 0.000 2.328 156 K HA 0.583 4.903 4.320 -0.000 0.000 0.246 156 K C -1.192 175.167 176.600 -0.402 0.000 0.955 156 K CA -0.623 55.462 56.287 -0.338 0.000 0.817 156 K CB 1.831 34.200 32.500 -0.218 0.000 1.208 156 K HN 0.579 nan 8.250 nan 0.000 0.432 157 c N 1.048 119.302 118.600 -0.575 0.000 2.848 157 c HA 0.725 5.295 4.570 -0.000 0.000 0.317 157 c C -1.129 172.641 174.090 -0.533 0.000 1.260 157 c CA -0.756 55.204 56.329 -0.615 0.000 1.656 157 c CB 1.534 43.543 42.510 -0.835 0.000 2.174 157 c HN 0.786 nan 8.230 nan 0.000 0.479 158 L N 2.211 123.312 121.223 -0.203 0.000 2.588 158 L HA 0.453 4.793 4.340 -0.000 0.000 0.263 158 L C -1.229 175.715 176.870 0.124 0.000 0.935 158 L CA -0.155 54.698 54.840 0.022 0.000 0.891 158 L CB 1.250 43.323 42.059 0.023 0.000 1.318 158 L HN 0.527 nan 8.230 nan 0.000 0.409 159 K N 3.967 124.500 120.400 0.223 0.000 2.234 159 K HA 0.867 5.187 4.320 -0.000 0.000 0.282 159 K C -0.751 175.994 176.600 0.242 0.000 1.039 159 K CA -0.322 56.081 56.287 0.193 0.000 0.928 159 K CB 1.731 34.340 32.500 0.182 0.000 1.039 159 K HN 0.690 nan 8.250 nan 0.000 0.470 160 A N 4.498 127.427 122.820 0.182 0.000 2.513 160 A HA 0.516 4.836 4.320 -0.000 0.000 0.296 160 A C -2.839 174.757 177.584 0.021 0.000 1.052 160 A CA -1.216 50.934 52.037 0.190 0.000 0.714 160 A CB 1.781 20.902 19.000 0.201 0.000 1.279 160 A HN 0.397 nan 8.150 nan 0.000 0.397 161 P HA 0.564 nan 4.420 nan 0.000 0.287 161 P C -0.244 177.026 177.300 -0.050 0.000 1.270 161 P CA -0.499 62.546 63.100 -0.092 0.000 0.844 161 P CB 0.873 32.476 31.700 -0.163 0.000 1.068 162 I N 1.318 121.882 120.570 -0.011 0.000 2.813 162 I HA 0.016 4.186 4.170 -0.000 0.000 0.287 162 I C 1.013 177.141 176.117 0.019 0.000 1.196 162 I CA -0.012 61.320 61.300 0.053 0.000 1.421 162 I CB 0.009 37.989 38.000 -0.035 0.000 1.365 162 I HN 0.250 nan 8.210 nan 0.000 0.591 163 L N 4.232 125.500 121.223 0.075 0.000 2.360 163 L HA 0.250 4.590 4.340 -0.000 0.000 0.271 163 L C 0.498 177.393 176.870 0.040 0.000 1.057 163 L CA 0.278 55.141 54.840 0.038 0.000 0.803 163 L CB 1.698 43.796 42.059 0.065 0.000 1.207 163 L HN 0.596 nan 8.230 nan 0.000 0.445 164 S N 0.146 115.855 115.700 0.015 0.000 2.579 164 S HA 0.067 4.537 4.470 -0.000 0.000 0.275 164 S C 1.167 175.789 174.600 0.036 0.000 1.345 164 S CA -0.118 58.091 58.200 0.016 0.000 1.031 164 S CB 0.885 64.087 63.200 0.002 0.000 0.892 164 S HN 0.775 nan 8.310 nan 0.000 0.529 165 T N 3.126 117.704 114.554 0.040 0.000 2.867 165 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 165 T C 2.224 176.952 174.700 0.045 0.000 1.057 165 T CA 1.484 63.618 62.100 0.057 0.000 1.136 165 T CB -0.552 68.348 68.868 0.054 0.000 0.874 165 T HN 0.818 nan 8.240 nan 0.000 0.466 166 S N 2.487 118.204 115.700 0.028 0.000 2.359 166 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 166 S C 2.267 176.875 174.600 0.013 0.000 1.035 166 S CA 1.695 59.907 58.200 0.020 0.000 1.018 166 S CB -0.836 62.371 63.200 0.010 0.000 0.876 166 S HN 0.540 nan 8.310 nan 0.000 0.448 167 S N 0.585 116.289 115.700 0.007 0.000 2.399 167 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 167 S C 2.135 176.725 174.600 -0.016 0.000 1.022 167 S CA 0.852 59.045 58.200 -0.011 0.000 0.983 167 S CB -1.315 61.876 63.200 -0.014 0.000 0.803 167 S HN 0.732 nan 8.310 nan 0.000 0.480 168 c N 2.050 120.663 118.600 0.022 0.000 2.476 168 c HA 0.096 4.666 4.570 -0.000 0.000 0.278 168 c C 2.583 176.715 174.090 0.071 0.000 1.274 168 c CA 0.717 57.076 56.329 0.051 0.000 1.713 168 c CB -0.990 41.581 42.510 0.101 0.000 2.039 168 c HN 0.548 nan 8.230 nan 0.000 0.484 169 K N 0.460 120.903 120.400 0.072 0.000 2.217 169 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 169 K C 2.159 178.789 176.600 0.050 0.000 1.051 169 K CA 1.509 57.848 56.287 0.087 0.000 0.952 169 K CB -0.072 32.473 32.500 0.075 0.000 0.736 169 K HN 0.413 nan 8.250 nan 0.000 0.453 170 S N 0.638 116.341 115.700 0.006 0.000 2.414 170 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 170 S C 2.022 176.578 174.600 -0.072 0.000 1.022 170 S CA 0.905 59.094 58.200 -0.019 0.000 0.958 170 S CB -0.002 63.184 63.200 -0.024 0.000 0.797 170 S HN 0.401 nan 8.310 nan 0.000 0.493 171 A N 0.182 122.911 122.820 -0.153 0.000 1.930 171 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 171 A C 0.343 177.608 177.584 -0.530 0.000 1.175 171 A CA 1.123 52.913 52.037 -0.411 0.000 0.627 171 A CB -0.255 18.404 19.000 -0.569 0.000 0.815 171 A HN 0.512 nan 8.150 nan 0.000 0.443 172 Y N -0.350 119.991 120.300 0.069 0.000 2.497 172 Y HA 0.281 4.830 4.550 -0.000 0.000 0.333 172 Y C -2.669 173.303 175.900 0.120 0.000 1.046 172 Y CA -3.476 54.702 58.100 0.130 0.000 1.160 172 Y CB 0.490 39.077 38.460 0.212 0.000 1.123 172 Y HN 0.147 nan 8.280 nan 0.000 0.638 173 P HA 0.115 nan 4.420 nan 0.000 0.268 173 P C 1.014 178.392 177.300 0.131 0.000 1.204 173 P CA 1.220 64.397 63.100 0.127 0.000 0.768 173 P CB 1.318 33.066 31.700 0.080 0.000 0.842 174 G N 3.001 111.863 108.800 0.104 0.000 2.166 174 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 174 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 174 G C 0.625 175.574 174.900 0.082 0.000 0.986 174 G CA 0.514 45.661 45.100 0.078 0.000 0.683 174 G HN 0.612 nan 8.290 nan 0.000 0.527 175 Q N -1.166 118.721 119.800 0.145 0.000 2.179 175 Q HA 0.359 4.699 4.340 -0.000 0.000 0.244 175 Q C 0.574 176.713 176.000 0.233 0.000 0.808 175 Q CA -0.113 55.778 55.803 0.146 0.000 0.955 175 Q CB 1.163 30.016 28.738 0.191 0.000 1.141 175 Q HN 0.508 nan 8.270 nan 0.000 0.485 176 I N 1.392 122.108 120.570 0.243 0.000 2.330 176 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 176 I C 0.328 176.542 176.117 0.162 0.000 1.001 176 I CA 0.171 61.616 61.300 0.242 0.000 1.193 176 I CB 1.408 39.544 38.000 0.226 0.000 1.345 176 I HN -0.008 nan 8.210 nan 0.000 0.461 177 T N 3.481 118.123 114.554 0.146 0.000 2.861 177 T HA 0.172 4.522 4.350 -0.000 0.000 0.265 177 T C 1.388 176.155 174.700 0.112 0.000 1.104 177 T CA -0.062 62.102 62.100 0.106 0.000 0.987 177 T CB 0.825 69.738 68.868 0.076 0.000 2.051 177 T HN 0.670 nan 8.240 nan 0.000 0.570 178 S N 0.821 116.572 115.700 0.086 0.000 2.496 178 S HA 0.038 4.508 4.470 -0.000 0.000 0.224 178 S C 1.183 175.838 174.600 0.091 0.000 0.996 178 S CA 0.248 58.491 58.200 0.072 0.000 0.927 178 S CB -0.209 63.012 63.200 0.035 0.000 0.774 178 S HN 0.436 nan 8.310 nan 0.000 0.524 179 N N 1.290 120.059 118.700 0.116 0.000 2.314 179 N HA 0.314 5.054 4.740 -0.000 0.000 0.200 179 N C -0.380 175.277 175.510 0.245 0.000 1.135 179 N CA 0.355 53.507 53.050 0.169 0.000 0.835 179 N CB 0.068 38.676 38.487 0.203 0.000 0.989 179 N HN 0.539 nan 8.380 nan 0.000 0.478 180 M N 0.292 120.027 119.600 0.226 0.000 2.518 180 M HA 0.434 4.914 4.480 -0.000 0.000 0.300 180 M C -1.077 175.398 176.300 0.293 0.000 1.175 180 M CA -1.078 54.355 55.300 0.221 0.000 0.890 180 M CB 2.273 34.974 32.600 0.170 0.000 1.710 180 M HN -0.125 nan 8.290 nan 0.000 0.453 181 F N -0.869 119.143 119.950 0.103 0.000 2.579 181 F HA 0.903 5.430 4.527 -0.000 0.000 0.324 181 F C -0.864 174.997 175.800 0.102 0.000 1.058 181 F CA -1.451 56.604 58.000 0.091 0.000 0.944 181 F CB 0.542 39.591 39.000 0.082 0.000 1.245 181 F HN 0.501 nan 8.300 nan 0.000 0.477 182 c N 1.283 120.001 118.600 0.196 0.000 2.328 182 c HA 0.960 5.530 4.570 -0.000 0.000 0.378 182 c C 0.057 174.299 174.090 0.255 0.000 1.249 182 c CA 0.051 56.447 56.329 0.112 0.000 2.204 182 c CB 0.900 43.463 42.510 0.088 0.000 2.218 182 c HN 1.162 nan 8.230 nan 0.000 0.564 183 A N 0.915 123.871 122.820 0.226 0.000 2.458 183 A HA 0.524 4.844 4.320 -0.000 0.000 0.304 183 A C -1.712 175.980 177.584 0.180 0.000 1.026 183 A CA -0.443 51.708 52.037 0.190 0.000 1.021 183 A CB -0.237 18.865 19.000 0.170 0.000 1.479 183 A HN 0.683 nan 8.150 nan 0.000 0.385 184 Y N 2.826 123.153 120.300 0.045 0.000 2.353 184 Y HA 0.423 4.973 4.550 -0.000 0.000 0.340 184 Y C 1.321 177.230 175.900 0.016 0.000 0.972 184 Y CA -0.751 57.367 58.100 0.029 0.000 1.157 184 Y CB 1.362 39.840 38.460 0.029 0.000 1.157 184 Y HN 0.631 nan 8.280 nan 0.000 0.495 185 L N 2.010 123.296 121.223 0.105 0.000 2.275 185 L HA -0.174 4.165 4.340 -0.000 0.000 0.215 185 L C 1.984 178.894 176.870 0.067 0.000 1.119 185 L CA 1.072 55.943 54.840 0.052 0.000 0.790 185 L CB -0.241 41.823 42.059 0.008 0.000 0.919 185 L HN 0.737 nan 8.230 nan 0.000 0.443 186 E N 0.943 121.206 120.200 0.105 0.000 2.147 186 E HA -0.119 4.231 4.350 -0.000 0.000 0.199 186 E C 0.972 177.608 176.600 0.060 0.000 1.005 186 E CA 0.658 57.107 56.400 0.082 0.000 0.810 186 E CB -0.419 29.341 29.700 0.100 0.000 0.736 186 E HN 0.380 nan 8.360 nan 0.000 0.460 187 G N 1.506 110.351 108.800 0.075 0.000 3.380 187 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.685 187 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.685 187 G C -0.802 174.106 174.900 0.014 0.000 1.136 187 G CA -0.309 44.818 45.100 0.046 0.000 1.011 187 G HN 0.198 nan 8.290 nan 0.000 0.471 188 K N 0.394 120.763 120.400 -0.053 0.000 6.806 188 K HA -0.012 4.308 4.320 -0.000 0.000 0.764 188 K C -0.725 175.918 176.600 0.071 0.000 2.469 188 K CA 1.311 57.565 56.287 -0.055 0.000 1.793 188 K CB -0.204 32.125 32.500 -0.285 0.000 2.301 188 K HN 1.078 nan 8.250 nan 0.000 0.246 189 D N 0.092 120.541 120.400 0.082 0.000 2.755 189 D HA 0.303 4.943 4.640 -0.000 0.000 0.277 189 D C -0.768 175.602 176.300 0.116 0.000 1.261 189 D CA -0.324 53.752 54.000 0.127 0.000 0.759 189 D CB 1.632 42.491 40.800 0.099 0.000 1.279 189 D HN 0.247 nan 8.370 nan 0.000 0.420 190 S N -0.488 115.305 115.700 0.156 0.000 2.652 190 S HA 0.734 5.204 4.470 -0.000 0.000 0.267 190 S C -0.278 174.379 174.600 0.095 0.000 1.201 190 S CA -0.277 58.006 58.200 0.139 0.000 0.996 190 S CB 1.039 64.365 63.200 0.209 0.000 1.054 190 S HN 0.590 nan 8.310 nan 0.000 0.561 191 C N 0.026 119.387 119.300 0.103 0.000 3.045 191 C HA 0.287 4.747 4.460 -0.000 0.000 0.338 191 C C -1.760 173.323 174.990 0.156 0.000 1.267 191 C CA -0.691 58.394 59.018 0.111 0.000 1.177 191 C CB 0.733 28.534 27.740 0.102 0.000 1.380 191 C HN 0.879 nan 8.230 nan 0.000 0.469 192 Q N 1.056 120.965 119.800 0.182 0.000 2.311 192 Q HA 0.457 4.797 4.340 -0.000 0.000 0.272 192 Q C 1.041 177.210 176.000 0.282 0.000 1.012 192 Q CA 2.265 58.203 55.803 0.224 0.000 0.891 192 Q CB 0.705 29.580 28.738 0.228 0.000 1.201 192 Q HN 1.628 nan 8.270 nan 0.000 0.391 193 G N 2.726 111.674 108.800 0.247 0.000 2.279 193 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.223 193 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.223 193 G C 0.499 175.600 174.900 0.336 0.000 1.015 193 G CA 0.144 45.419 45.100 0.291 0.000 0.621 193 G HN 0.641 nan 8.290 nan 0.000 0.506 194 D N 1.183 121.727 120.400 0.239 0.000 2.354 194 D HA 0.210 4.850 4.640 -0.000 0.000 0.209 194 D C 1.313 177.710 176.300 0.162 0.000 1.015 194 D CA 0.680 54.797 54.000 0.195 0.000 0.867 194 D CB 0.140 41.028 40.800 0.146 0.000 0.933 194 D HN 0.353 nan 8.370 nan 0.000 0.520 195 S N -0.305 115.494 115.700 0.165 0.000 2.599 195 S HA 0.233 4.703 4.470 -0.000 0.000 0.303 195 S C 1.599 176.217 174.600 0.030 0.000 1.267 195 S CA 0.958 59.241 58.200 0.139 0.000 1.055 195 S CB 0.735 64.085 63.200 0.251 0.000 0.790 195 S HN 0.504 nan 8.310 nan 0.000 0.500 196 G N 2.190 110.996 108.800 0.010 0.000 2.253 196 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.251 196 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.251 196 G C 0.478 175.405 174.900 0.044 0.000 0.998 196 G CA 0.087 45.174 45.100 -0.022 0.000 0.621 196 G HN 1.151 nan 8.290 nan 0.000 0.524 197 G N 0.870 109.719 108.800 0.082 0.000 2.684 197 G HA2 0.546 4.506 3.960 -0.000 0.000 0.255 197 G HA3 0.546 4.506 3.960 -0.000 0.000 0.255 197 G C -1.866 173.110 174.900 0.126 0.000 1.219 197 G CA -0.062 45.102 45.100 0.108 0.000 0.901 197 G HN 0.389 nan 8.290 nan 0.000 0.548 198 P HA 0.357 nan 4.420 nan 0.000 0.282 198 P C -0.829 176.529 177.300 0.096 0.000 1.249 198 P CA -0.465 62.719 63.100 0.140 0.000 0.806 198 P CB 1.870 33.721 31.700 0.251 0.000 0.984 199 V N 3.631 123.576 119.914 0.052 0.000 2.376 199 V HA 0.249 4.369 4.120 -0.000 0.000 0.287 199 V C 0.061 176.161 176.094 0.009 0.000 1.015 199 V CA -0.639 61.658 62.300 -0.005 0.000 0.834 199 V CB 1.889 33.667 31.823 -0.075 0.000 1.001 199 V HN 0.266 nan 8.190 nan 0.000 0.428 200 V N 4.312 124.225 119.914 -0.002 0.000 2.409 200 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 200 V C -0.281 175.800 176.094 -0.022 0.000 1.020 200 V CA -0.383 61.888 62.300 -0.048 0.000 0.848 200 V CB 1.778 33.532 31.823 -0.115 0.000 0.990 200 V HN 0.976 nan 8.190 nan 0.000 0.430 201 c N 3.989 122.564 118.600 -0.040 0.000 2.293 201 c HA 0.544 5.114 4.570 -0.000 0.000 0.323 201 c C 0.854 174.921 174.090 -0.038 0.000 1.240 201 c CA -0.582 55.725 56.329 -0.037 0.000 1.497 201 c CB -0.028 42.445 42.510 -0.061 0.000 2.171 201 c HN 1.238 nan 8.230 nan 0.000 0.465 202 S N 1.806 117.494 115.700 -0.020 0.000 3.484 202 S HA -0.053 4.417 4.470 -0.000 0.000 0.384 202 S C 1.033 175.619 174.600 -0.023 0.000 0.932 202 S CA 1.136 59.327 58.200 -0.015 0.000 1.293 202 S CB -1.654 61.534 63.200 -0.020 0.000 0.919 202 S HN 2.860 nan 8.310 nan 0.000 0.540 203 G N 0.342 109.127 108.800 -0.025 0.000 2.168 203 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.263 203 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.263 203 G C 0.148 175.001 174.900 -0.078 0.000 0.977 203 G CA 0.893 45.968 45.100 -0.042 0.000 0.659 203 G HN 0.930 nan 8.290 nan 0.000 0.533 210 Q N 2.691 122.505 119.800 0.024 0.000 2.378 210 Q HA 0.501 4.841 4.340 -0.000 0.000 0.216 210 Q C 0.492 176.632 176.000 0.234 0.000 0.892 210 Q CA 0.745 56.581 55.803 0.054 0.000 0.931 210 Q CB 1.934 30.642 28.738 -0.050 0.000 1.086 210 Q HN 0.791 nan 8.270 nan 0.000 0.528 211 G N 0.368 109.328 108.800 0.267 0.000 2.690 211 G HA2 0.640 4.600 3.960 -0.000 0.000 0.293 211 G HA3 0.640 4.600 3.960 -0.000 0.000 0.293 211 G C -1.402 173.621 174.900 0.205 0.000 1.399 211 G CA -0.584 44.746 45.100 0.382 0.000 0.890 211 G HN 0.011 nan 8.290 nan 0.000 0.485 212 I N 1.091 121.782 120.570 0.202 0.000 2.436 212 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 212 I C 0.247 176.517 176.117 0.255 0.000 1.010 212 I CA -1.072 60.331 61.300 0.171 0.000 1.098 212 I CB 2.206 40.269 38.000 0.106 0.000 1.266 212 I HN 0.170 nan 8.210 nan 0.000 0.434 213 V N 5.326 125.417 119.914 0.295 0.000 2.644 213 V HA -0.109 4.011 4.120 -0.000 0.000 0.303 213 V C 0.848 177.003 176.094 0.101 0.000 1.058 213 V CA 0.928 63.379 62.300 0.251 0.000 1.228 213 V CB 0.328 32.290 31.823 0.231 0.000 0.861 213 V HN 0.997 nan 8.190 nan 0.000 0.484 214 S N 5.084 120.738 115.700 -0.076 0.000 3.414 214 S HA 0.406 4.876 4.470 -0.000 0.000 0.193 214 S C -0.050 174.628 174.600 0.131 0.000 0.825 214 S CA 0.072 58.359 58.200 0.144 0.000 0.837 214 S CB 0.603 63.870 63.200 0.112 0.000 0.940 214 S HN 0.890 nan 8.310 nan 0.000 0.639 215 W N 0.458 121.603 121.300 -0.259 0.000 3.018 215 W HA 0.684 5.343 4.660 -0.000 0.000 0.382 215 W C -0.424 175.917 176.519 -0.296 0.000 1.161 215 W CA -0.463 56.720 57.345 -0.270 0.000 1.144 215 W CB 0.415 29.704 29.460 -0.284 0.000 1.499 215 W HN 0.752 nan 8.180 nan 0.000 0.596 216 G N 0.235 109.083 108.800 0.080 0.000 2.338 216 G HA2 0.351 4.311 3.960 -0.000 0.000 0.295 216 G HA3 0.351 4.311 3.960 -0.000 0.000 0.295 216 G C -1.817 173.175 174.900 0.153 0.000 1.461 216 G CA -0.468 44.560 45.100 -0.120 0.000 0.817 216 G HN 0.609 nan 8.290 nan 0.000 0.556 220 C N 1.797 121.135 119.300 0.062 0.000 3.276 220 C HA 0.787 5.247 4.460 -0.000 0.000 0.226 220 C C -0.325 174.696 174.990 0.052 0.000 1.502 220 C CA -0.807 58.245 59.018 0.058 0.000 1.488 220 C CB -1.074 26.701 27.740 0.057 0.000 2.014 220 C HN 0.665 nan 8.230 nan 0.000 0.492 221 Q N 0.538 120.371 119.800 0.055 0.000 2.927 221 Q HA 0.113 4.453 4.340 -0.000 0.000 0.217 221 Q C -0.905 175.119 176.000 0.039 0.000 1.015 221 Q CA -0.312 55.519 55.803 0.046 0.000 1.037 221 Q CB 0.863 29.634 28.738 0.054 0.000 2.023 221 Q HN 0.663 nan 8.270 nan 0.000 0.513 222 K N 1.537 121.955 120.400 0.030 0.000 2.513 222 K HA -0.144 4.176 4.320 -0.000 0.000 0.275 222 K C -0.062 176.540 176.600 0.004 0.000 1.025 222 K CA 1.436 57.736 56.287 0.021 0.000 1.125 222 K CB -0.104 32.406 32.500 0.016 0.000 0.843 222 K HN 0.706 nan 8.250 nan 0.000 0.486 223 N N 2.094 120.787 118.700 -0.012 0.000 2.800 223 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 223 N C -1.207 174.224 175.510 -0.132 0.000 1.078 223 N CA 1.304 54.315 53.050 -0.064 0.000 0.804 223 N CB -0.497 37.954 38.487 -0.059 0.000 1.135 223 N HN 0.541 nan 8.380 nan 0.000 0.565 224 K N -0.099 120.259 120.400 -0.070 0.000 2.954 224 K HA 0.219 4.539 4.320 -0.000 0.000 0.171 224 K C -2.560 174.086 176.600 0.076 0.000 1.079 224 K CA -1.328 54.933 56.287 -0.042 0.000 0.908 224 K CB 1.547 34.096 32.500 0.082 0.000 1.142 224 K HN 0.095 nan 8.250 nan 0.000 0.613 225 P HA 0.035 nan 4.420 nan 0.000 0.274 225 P C 0.253 177.589 177.300 0.060 0.000 1.260 225 P CA -0.217 62.925 63.100 0.070 0.000 0.793 225 P CB 0.643 32.369 31.700 0.042 0.000 1.048 226 G N -0.621 108.196 108.800 0.028 0.000 2.442 226 G HA2 0.423 4.383 3.960 -0.000 0.000 0.249 226 G HA3 0.423 4.383 3.960 -0.000 0.000 0.249 226 G C -0.557 174.059 174.900 -0.472 0.000 1.263 226 G CA -0.362 44.608 45.100 -0.218 0.000 0.846 226 G HN 0.323 nan 8.290 nan 0.000 0.555 227 V N 2.042 121.382 119.914 -0.957 0.000 2.459 227 V HA 0.501 4.621 4.120 -0.000 0.000 0.295 227 V C -0.961 174.427 176.094 -1.176 0.000 1.029 227 V CA -0.722 60.943 62.300 -1.059 0.000 0.874 227 V CB 0.893 31.769 31.823 -1.578 0.000 0.985 227 V HN 0.665 nan 8.190 nan 0.000 0.438 228 Y N 0.688 120.625 120.300 -0.605 0.000 2.477 228 Y HA 0.501 5.051 4.550 -0.000 0.000 0.347 228 Y C 0.719 176.353 175.900 -0.444 0.000 0.981 228 Y CA -0.855 56.888 58.100 -0.595 0.000 1.033 228 Y CB 2.177 40.012 38.460 -1.041 0.000 1.245 228 Y HN 0.559 nan 8.280 nan 0.000 0.455 229 T N 2.554 117.111 114.554 0.005 0.000 2.901 229 T HA 0.103 4.453 4.350 -0.000 0.000 0.301 229 T C -0.051 174.860 174.700 0.351 0.000 1.012 229 T CA -0.543 61.645 62.100 0.148 0.000 1.135 229 T CB 0.301 69.228 68.868 0.100 0.000 0.936 229 T HN 0.366 nan 8.240 nan 0.000 0.539 230 K N 3.417 124.101 120.400 0.474 0.000 2.183 230 K HA 0.242 4.562 4.320 -0.000 0.000 0.272 230 K C 1.031 177.872 176.600 0.402 0.000 1.113 230 K CA -0.309 56.292 56.287 0.522 0.000 0.949 230 K CB -0.032 32.690 32.500 0.370 0.000 1.365 230 K HN 0.380 nan 8.250 nan 0.000 0.420 231 V N 2.687 122.819 119.914 0.363 0.000 2.469 231 V HA -0.347 3.773 4.120 -0.000 0.000 0.251 231 V C 2.304 178.541 176.094 0.239 0.000 1.064 231 V CA 1.870 64.370 62.300 0.333 0.000 1.066 231 V CB -0.890 31.064 31.823 0.218 0.000 0.667 231 V HN 0.969 nan 8.190 nan 0.000 0.461 232 c N 0.463 119.134 118.600 0.118 0.000 2.410 232 c HA -0.107 4.463 4.570 -0.000 0.000 0.281 232 c C 2.324 176.404 174.090 -0.016 0.000 1.318 232 c CA 0.661 57.012 56.329 0.036 0.000 1.776 232 c CB -1.684 40.817 42.510 -0.015 0.000 1.942 232 c HN 0.570 nan 8.230 nan 0.000 0.508 233 N N 0.303 118.948 118.700 -0.092 0.000 2.520 233 N HA -0.017 4.723 4.740 -0.000 0.000 0.185 233 N C 0.647 175.836 175.510 -0.536 0.000 1.068 233 N CA 1.131 53.975 53.050 -0.344 0.000 0.911 233 N CB -0.406 37.800 38.487 -0.468 0.000 0.961 233 N HN 0.777 nan 8.380 nan 0.000 0.446 234 Y N -1.238 119.116 120.300 0.090 0.000 2.612 234 Y HA 0.268 4.818 4.550 -0.000 0.000 0.250 234 Y C 1.712 177.745 175.900 0.222 0.000 1.175 234 Y CA -0.315 57.894 58.100 0.181 0.000 1.205 234 Y CB 0.209 38.787 38.460 0.197 0.000 1.201 234 Y HN -0.207 nan 8.280 nan 0.000 0.532 235 V N -0.829 119.203 119.914 0.196 0.000 2.407 235 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 235 V C 2.414 178.571 176.094 0.105 0.000 1.055 235 V CA 2.353 64.730 62.300 0.128 0.000 1.049 235 V CB -0.526 31.333 31.823 0.059 0.000 0.662 235 V HN 0.470 nan 8.190 nan 0.000 0.455 236 S N -1.351 114.420 115.700 0.117 0.000 2.355 236 S HA -0.251 4.219 4.470 -0.000 0.000 0.222 236 S C 1.673 176.355 174.600 0.137 0.000 1.031 236 S CA 1.719 59.975 58.200 0.094 0.000 0.993 236 S CB -0.481 62.771 63.200 0.086 0.000 0.859 236 S HN 0.725 nan 8.310 nan 0.000 0.453 237 W N 2.058 123.406 121.300 0.080 0.000 2.335 237 W HA -0.104 4.556 4.660 -0.000 0.000 0.311 237 W C 1.728 178.273 176.519 0.042 0.000 1.213 237 W CA 1.677 59.089 57.345 0.113 0.000 1.274 237 W CB -0.573 29.065 29.460 0.296 0.000 1.148 237 W HN 0.319 nan 8.180 nan 0.000 0.498 238 I N 0.902 121.455 120.570 -0.027 0.000 2.142 238 I HA -0.377 3.793 4.170 -0.000 0.000 0.240 238 I C 2.547 178.396 176.117 -0.447 0.000 1.078 238 I CA 1.575 62.648 61.300 -0.378 0.000 1.343 238 I CB -0.716 37.240 38.000 -0.073 0.000 1.046 238 I HN -0.107 nan 8.210 nan 0.000 0.405 239 K N 0.815 121.071 120.400 -0.239 0.000 2.063 239 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 239 K C 1.975 178.411 176.600 -0.273 0.000 1.048 239 K CA 1.464 57.615 56.287 -0.227 0.000 0.928 239 K CB -0.485 31.947 32.500 -0.115 0.000 0.713 239 K HN 0.553 nan 8.250 nan 0.000 0.442 240 Q N -0.061 119.583 119.800 -0.260 0.000 2.245 240 Q HA -0.032 4.308 4.340 -0.000 0.000 0.201 240 Q C 1.926 177.728 176.000 -0.330 0.000 0.955 240 Q CA 1.070 56.739 55.803 -0.223 0.000 0.870 240 Q CB -0.239 28.427 28.738 -0.120 0.000 0.945 240 Q HN 0.301 nan 8.270 nan 0.000 0.461 241 T N 1.940 116.150 114.554 -0.572 0.000 2.737 241 T HA -0.060 4.290 4.350 -0.000 0.000 0.265 241 T C 2.029 176.328 174.700 -0.669 0.000 1.038 241 T CA 0.777 62.474 62.100 -0.671 0.000 1.144 241 T CB -0.156 68.057 68.868 -1.092 0.000 0.866 241 T HN 0.173 nan 8.240 nan 0.000 0.434 242 I N 1.395 121.441 120.570 -0.872 0.000 2.127 242 I HA -0.221 3.949 4.170 -0.000 0.000 0.241 242 I C 2.834 178.781 176.117 -0.284 0.000 1.075 242 I CA 1.427 62.207 61.300 -0.867 0.000 1.334 242 I CB -0.423 37.080 38.000 -0.828 0.000 1.040 242 I HN 0.203 nan 8.210 nan 0.000 0.405 243 A N -0.063 122.625 122.820 -0.219 0.000 2.119 243 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 243 A C 2.342 179.897 177.584 -0.049 0.000 1.152 243 A CA 1.649 53.630 52.037 -0.093 0.000 0.708 243 A CB -0.361 18.587 19.000 -0.087 0.000 0.805 243 A HN 0.549 nan 8.150 nan 0.000 0.460 244 S N -0.771 114.889 115.700 -0.067 0.000 2.566 244 S HA 0.096 4.566 4.470 -0.000 0.000 0.234 244 S C 0.908 175.523 174.600 0.025 0.000 1.075 244 S CA -0.318 57.869 58.200 -0.021 0.000 0.926 244 S CB -0.441 62.738 63.200 -0.035 0.000 0.811 244 S HN 0.478 nan 8.310 nan 0.000 0.518 245 N N 0.000 118.722 118.700 0.036 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.131 53.050 0.135 0.000 0.885 245 N CB 0.000 38.610 38.487 0.205 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667