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 1n6x_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV 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 0.000 176.093 176.117 -0.041 0.000 1.063 16 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 16 I CB 0.000 37.949 38.000 -0.085 0.000 1.214 17 V N 4.196 124.102 119.914 -0.014 0.000 2.427 17 V HA 0.690 4.810 4.120 -0.000 0.000 0.286 17 V C 1.153 177.243 176.094 -0.008 0.000 1.034 17 V CA 0.568 62.858 62.300 -0.017 0.000 0.893 17 V CB 1.324 33.143 31.823 -0.007 0.000 0.982 17 V HN 1.139 nan 8.190 nan 0.000 0.452 18 G N 3.512 112.302 108.800 -0.017 0.000 2.160 18 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.251 18 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.251 18 G C 0.476 175.381 174.900 0.008 0.000 1.008 18 G CA 0.269 45.358 45.100 -0.018 0.000 0.724 18 G HN 1.288 nan 8.290 nan 0.000 0.514 19 G N -0.691 108.118 108.800 0.014 0.000 2.695 19 G HA2 0.873 4.833 3.960 -0.000 0.000 0.213 19 G HA3 0.873 4.833 3.960 -0.000 0.000 0.213 19 G C -0.339 174.628 174.900 0.112 0.000 1.406 19 G CA -0.333 44.796 45.100 0.049 0.000 1.049 19 G HN 1.362 nan 8.290 nan 0.000 0.573 20 Y N -3.231 117.043 120.300 -0.042 0.000 2.588 20 Y HA 0.668 5.217 4.550 -0.001 0.000 0.343 20 Y C -0.242 175.626 175.900 -0.052 0.000 1.065 20 Y CA -1.433 56.643 58.100 -0.041 0.000 1.038 20 Y CB 0.555 38.995 38.460 -0.034 0.000 1.297 20 Y HN 0.414 nan 8.280 nan 0.000 0.467 21 T N 1.753 116.326 114.554 0.032 0.000 2.817 21 T HA 0.074 4.424 4.350 -0.000 0.000 0.295 21 T C 0.848 175.525 174.700 -0.037 0.000 0.958 21 T CA -0.160 61.907 62.100 -0.054 0.000 1.157 21 T CB 0.292 69.169 68.868 0.015 0.000 0.898 21 T HN 0.927 nan 8.240 nan 0.000 0.536 22 c N 2.691 121.172 118.600 -0.199 0.000 2.432 22 c HA 0.317 4.887 4.570 -0.000 0.000 0.277 22 c C 1.678 175.775 174.090 0.012 0.000 1.249 22 c CA 0.537 56.783 56.329 -0.140 0.000 1.725 22 c CB -1.579 40.795 42.510 -0.228 0.000 2.028 22 c HN 1.233 nan 8.230 nan 0.000 0.477 23 G N -0.627 108.164 108.800 -0.015 0.000 3.226 23 G HA2 0.420 4.380 3.960 -0.000 0.000 0.685 23 G HA3 0.420 4.380 3.960 -0.000 0.000 0.685 23 G C -0.493 174.400 174.900 -0.012 0.000 1.207 23 G CA -0.474 44.631 45.100 0.008 0.000 0.877 23 G HN 0.982 nan 8.290 nan 0.000 0.585 24 A N 2.657 125.479 122.820 0.005 0.000 2.566 24 A HA 0.494 4.814 4.320 -0.000 0.000 0.245 24 A C 1.531 179.117 177.584 0.003 0.000 1.056 24 A CA 1.148 53.193 52.037 0.012 0.000 0.757 24 A CB -0.134 18.881 19.000 0.026 0.000 0.979 24 A HN 2.027 nan 8.150 nan 0.000 0.508 25 N N 0.697 119.394 118.700 -0.004 0.000 2.753 25 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 25 N C 0.946 176.437 175.510 -0.031 0.000 1.097 25 N CA 1.762 54.805 53.050 -0.011 0.000 0.786 25 N CB -1.870 36.623 38.487 0.009 0.000 1.137 25 N HN 1.091 nan 8.380 nan 0.000 0.566 26 T N -3.517 111.010 114.554 -0.045 0.000 3.085 26 T HA 0.187 4.536 4.350 -0.000 0.000 0.263 26 T C 0.861 175.508 174.700 -0.088 0.000 1.127 26 T CA 0.609 62.686 62.100 -0.038 0.000 1.103 26 T CB 0.258 69.119 68.868 -0.012 0.000 0.921 26 T HN 0.049 nan 8.240 nan 0.000 0.510 27 V N 3.494 123.289 119.914 -0.198 0.000 2.271 27 V HA 0.306 4.426 4.120 -0.000 0.000 0.259 27 V C -1.733 174.044 176.094 -0.528 0.000 1.030 27 V CA -1.581 60.444 62.300 -0.459 0.000 0.957 27 V CB 1.025 32.542 31.823 -0.511 0.000 1.186 27 V HN 0.218 nan 8.190 nan 0.000 0.471 28 P HA -0.078 nan 4.420 nan 0.000 0.237 28 P C 0.916 178.187 177.300 -0.048 0.000 1.178 28 P CA 0.790 63.828 63.100 -0.104 0.000 0.766 28 P CB 0.057 31.766 31.700 0.014 0.000 0.876 29 Y N -1.319 119.009 120.300 0.047 0.000 2.500 29 Y HA 0.357 4.908 4.550 0.001 0.000 0.270 29 Y C 1.157 177.099 175.900 0.069 0.000 1.134 29 Y CA -1.020 57.113 58.100 0.056 0.000 1.293 29 Y CB -1.252 37.237 38.460 0.047 0.000 1.063 29 Y HN -0.162 nan 8.280 nan 0.000 0.534 30 Q N 2.824 122.466 119.800 -0.263 0.000 2.313 30 Q HA 0.405 4.745 4.340 -0.000 0.000 0.266 30 Q C -0.438 175.641 176.000 0.132 0.000 0.989 30 Q CA -0.409 55.360 55.803 -0.058 0.000 0.890 30 Q CB 1.222 29.820 28.738 -0.234 0.000 1.200 30 Q HN 0.351 nan 8.270 nan 0.000 0.396 31 V N 1.044 121.081 119.914 0.204 0.000 2.919 31 V HA 0.805 4.925 4.120 -0.000 0.000 0.316 31 V C -0.565 175.709 176.094 0.300 0.000 1.077 31 V CA -0.737 61.691 62.300 0.215 0.000 0.977 31 V CB 1.974 33.866 31.823 0.116 0.000 1.039 31 V HN 0.750 nan 8.190 nan 0.000 0.441 32 S N 3.180 118.962 115.700 0.136 0.000 2.451 32 S HA 0.686 5.156 4.470 -0.000 0.000 0.301 32 S C -0.592 173.905 174.600 -0.172 0.000 1.116 32 S CA -0.735 57.466 58.200 0.002 0.000 1.093 32 S CB 0.409 63.396 63.200 -0.356 0.000 1.017 32 S HN 0.761 nan 8.310 nan 0.000 0.482 33 L N 4.867 125.862 121.223 -0.379 0.000 2.276 33 L HA 0.501 4.841 4.340 -0.000 0.000 0.286 33 L C 0.403 176.884 176.870 -0.649 0.000 1.061 33 L CA -0.581 53.921 54.840 -0.563 0.000 0.807 33 L CB 1.007 42.546 42.059 -0.866 0.000 1.177 33 L HN 0.722 nan 8.230 nan 0.000 0.429 38 G N 0.560 109.115 108.800 -0.407 0.000 2.213 38 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.226 38 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.226 38 G C -0.190 174.660 174.900 -0.083 0.000 0.992 38 G CA 0.676 45.649 45.100 -0.211 0.000 0.632 38 G HN 1.962 nan 8.290 nan 0.000 0.511 39 Y N -2.486 117.792 120.300 -0.037 0.000 2.620 39 Y HA 0.670 5.219 4.550 -0.001 0.000 0.331 39 Y C -0.375 175.536 175.900 0.019 0.000 1.173 39 Y CA -1.375 56.709 58.100 -0.025 0.000 1.076 39 Y CB 0.049 38.493 38.460 -0.027 0.000 1.336 39 Y HN 0.454 nan 8.280 nan 0.000 0.459 40 H N 2.574 121.661 119.070 0.029 0.000 2.964 40 H HA 0.278 4.833 4.556 -0.001 0.000 0.328 40 H C -0.034 175.402 175.328 0.180 0.000 1.030 40 H CA 0.729 56.742 56.048 -0.057 0.000 1.445 40 H CB 0.527 30.195 29.762 -0.158 0.000 1.449 40 H HN 0.682 nan 8.280 nan 0.000 0.581 41 F N 0.918 120.469 119.950 -0.665 0.000 2.880 41 F HA 0.433 4.960 4.527 -0.001 0.000 0.346 41 F C -0.646 174.934 175.800 -0.367 0.000 1.054 41 F CA -0.718 57.086 58.000 -0.326 0.000 1.151 41 F CB 0.000 38.967 39.000 -0.056 0.000 1.066 41 F HN 0.496 nan 8.300 nan 0.000 0.566 42 c N 0.592 118.489 118.600 -1.172 0.000 3.312 42 c HA 0.743 5.312 4.570 -0.000 0.000 0.332 42 c C 0.620 174.511 174.090 -0.331 0.000 1.340 42 c CA -0.556 55.443 56.329 -0.550 0.000 1.265 42 c CB 1.143 43.348 42.510 -0.509 0.000 1.563 42 c HN 0.714 nan 8.230 nan 0.000 0.471 43 G N 0.024 108.830 108.800 0.009 0.000 2.531 43 G HA2 0.805 4.765 3.960 -0.000 0.000 0.313 43 G HA3 0.805 4.765 3.960 -0.000 0.000 0.313 43 G C -0.194 174.729 174.900 0.038 0.000 1.238 43 G CA 0.263 45.447 45.100 0.140 0.000 0.994 43 G HN 1.464 nan 8.290 nan 0.000 0.493 44 G N -1.878 106.982 108.800 0.100 0.000 2.550 44 G HA2 0.523 4.483 3.960 -0.000 0.000 0.293 44 G HA3 0.523 4.483 3.960 -0.000 0.000 0.293 44 G C -1.405 173.585 174.900 0.150 0.000 1.402 44 G CA -0.314 44.841 45.100 0.092 0.000 0.784 44 G HN 0.880 nan 8.290 nan 0.000 0.482 45 S N -0.570 115.226 115.700 0.159 0.000 2.594 45 S HA 0.500 4.970 4.470 -0.000 0.000 0.296 45 S C -0.790 173.921 174.600 0.185 0.000 1.124 45 S CA -0.481 57.848 58.200 0.216 0.000 1.011 45 S CB 1.686 65.002 63.200 0.193 0.000 1.016 45 S HN 0.756 nan 8.310 nan 0.000 0.485 46 L N 4.934 126.282 121.223 0.210 0.000 2.361 46 L HA 0.428 4.768 4.340 -0.000 0.000 0.278 46 L C 0.538 177.499 176.870 0.152 0.000 1.113 46 L CA 0.334 55.278 54.840 0.173 0.000 0.849 46 L CB 0.097 42.255 42.059 0.164 0.000 1.155 46 L HN 0.815 nan 8.230 nan 0.000 0.452 47 I N 1.105 121.760 120.570 0.142 0.000 4.181 47 I HA 0.480 4.649 4.170 -0.000 0.000 0.331 47 I C 0.212 176.391 176.117 0.104 0.000 1.312 47 I CA -0.283 61.076 61.300 0.099 0.000 1.146 47 I CB 0.168 38.213 38.000 0.074 0.000 1.074 47 I HN 0.658 nan 8.210 nan 0.000 0.402 48 N N -0.124 118.667 118.700 0.151 0.000 2.859 48 N HA 0.166 4.906 4.740 -0.000 0.000 0.250 48 N C 0.695 176.294 175.510 0.147 0.000 1.341 48 N CA 0.178 53.323 53.050 0.159 0.000 0.881 48 N CB 1.561 40.203 38.487 0.258 0.000 1.516 48 N HN 0.020 nan 8.380 nan 0.000 0.503 49 S N 0.646 116.413 115.700 0.111 0.000 2.465 49 S HA -0.168 4.302 4.470 -0.000 0.000 0.241 49 S C 0.726 175.349 174.600 0.040 0.000 1.000 49 S CA 1.194 59.437 58.200 0.071 0.000 0.964 49 S CB -0.237 62.993 63.200 0.050 0.000 0.763 49 S HN 0.693 nan 8.310 nan 0.000 0.512 50 Q N -1.155 118.677 119.800 0.054 0.000 2.189 50 Q HA 0.306 4.645 4.340 -0.000 0.000 0.223 50 Q C -1.201 174.593 176.000 -0.345 0.000 0.828 50 Q CA -0.247 55.466 55.803 -0.150 0.000 0.967 50 Q CB 0.587 29.191 28.738 -0.224 0.000 1.139 50 Q HN 0.640 nan 8.270 nan 0.000 0.497 51 W N 0.211 121.514 121.300 0.006 0.000 2.998 51 W HA 0.535 5.196 4.660 0.002 0.000 0.335 51 W C -0.970 175.559 176.519 0.018 0.000 1.110 51 W CA -0.677 56.669 57.345 0.002 0.000 1.230 51 W CB 1.464 30.912 29.460 -0.020 0.000 1.405 51 W HN -0.353 nan 8.180 nan 0.000 0.493 52 V N 3.413 123.492 119.914 0.275 0.000 2.555 52 V HA 0.534 4.654 4.120 -0.000 0.000 0.302 52 V C -0.533 175.683 176.094 0.203 0.000 1.038 52 V CA -1.094 61.321 62.300 0.192 0.000 0.887 52 V CB 1.774 33.666 31.823 0.114 0.000 0.991 52 V HN 0.296 nan 8.190 nan 0.000 0.434 53 V N 3.716 123.726 119.914 0.160 0.000 2.427 53 V HA 0.699 4.819 4.120 -0.000 0.000 0.286 53 V C 0.216 176.375 176.094 0.109 0.000 1.034 53 V CA 0.265 62.650 62.300 0.142 0.000 0.893 53 V CB 1.656 33.555 31.823 0.127 0.000 0.982 53 V HN 0.982 nan 8.190 nan 0.000 0.452 54 S N 3.067 118.819 115.700 0.087 0.000 2.903 54 S HA 0.873 5.343 4.470 -0.000 0.000 0.314 54 S C -0.505 174.088 174.600 -0.012 0.000 1.177 54 S CA 0.058 58.278 58.200 0.032 0.000 0.859 54 S CB 1.705 64.906 63.200 0.001 0.000 1.265 54 S HN 1.073 nan 8.310 nan 0.000 0.584 55 A N 0.617 123.381 122.820 -0.093 0.000 2.327 55 A HA 0.720 5.040 4.320 -0.000 0.000 0.283 55 A C 1.201 178.643 177.584 -0.237 0.000 1.127 55 A CA 0.184 52.118 52.037 -0.172 0.000 0.810 55 A CB 0.279 19.101 19.000 -0.297 0.000 1.066 55 A HN 1.328 nan 8.150 nan 0.000 0.492 56 A N 1.113 123.723 122.820 -0.349 0.000 1.972 56 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 56 A C 1.753 179.091 177.584 -0.410 0.000 1.169 56 A CA 1.795 53.497 52.037 -0.559 0.000 0.635 56 A CB -0.979 17.218 19.000 -1.340 0.000 0.810 56 A HN 1.089 nan 8.150 nan 0.000 0.446 57 H N -2.125 116.802 119.070 -0.238 0.000 2.546 57 H HA -0.017 4.539 4.556 -0.001 0.000 0.277 57 H C 1.315 176.710 175.328 0.113 0.000 1.004 57 H CA 1.247 57.330 56.048 0.058 0.000 1.231 57 H CB -0.625 29.230 29.762 0.154 0.000 1.382 57 H HN 0.404 nan 8.280 nan 0.000 0.580 58 c N 1.223 119.685 118.600 -0.231 0.000 2.626 58 c HA 0.052 4.621 4.570 -0.000 0.000 0.266 58 c C 0.851 175.019 174.090 0.129 0.000 1.317 58 c CA -0.693 55.636 56.329 0.000 0.000 1.716 58 c CB -2.286 40.174 42.510 -0.082 0.000 1.819 58 c HN 0.574 nan 8.230 nan 0.000 0.578 59 Y N 4.217 124.527 120.300 0.017 0.000 2.810 59 Y HA 0.279 4.829 4.550 -0.000 0.000 0.332 59 Y C 0.440 176.344 175.900 0.007 0.000 1.243 59 Y CA 0.491 58.608 58.100 0.029 0.000 1.537 59 Y CB -0.035 38.432 38.460 0.012 0.000 1.265 59 Y HN 0.509 nan 8.280 nan 0.000 0.572 60 K N 2.751 122.426 120.400 -1.208 0.000 2.607 60 K HA 0.573 4.893 4.320 -0.000 0.000 0.287 60 K C -1.201 174.858 176.600 -0.902 0.000 0.996 60 K CA -0.710 54.838 56.287 -1.231 0.000 0.876 60 K CB 0.760 32.831 32.500 -0.715 0.000 1.496 60 K HN 0.571 nan 8.250 nan 0.000 0.415 61 S N -0.415 114.960 115.700 -0.541 0.000 2.603 61 S HA 0.524 4.993 4.470 -0.000 0.000 0.268 61 S C 0.939 175.415 174.600 -0.206 0.000 1.317 61 S CA 0.186 58.250 58.200 -0.226 0.000 1.012 61 S CB 0.638 63.790 63.200 -0.079 0.000 0.926 61 S HN 1.666 nan 8.310 nan 0.000 0.539 62 G N 0.857 109.581 108.800 -0.126 0.000 2.212 62 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.255 62 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.255 62 G C -0.176 174.651 174.900 -0.122 0.000 1.062 62 G CA -0.023 45.006 45.100 -0.118 0.000 0.815 62 G HN 0.807 nan 8.290 nan 0.000 0.497 63 I N 0.294 120.813 120.570 -0.085 0.000 2.441 63 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 63 I C 0.737 176.819 176.117 -0.059 0.000 1.049 63 I CA -0.167 61.114 61.300 -0.031 0.000 1.381 63 I CB 1.450 39.464 38.000 0.023 0.000 1.409 63 I HN 0.278 nan 8.210 nan 0.000 0.523 64 Q N 5.727 125.475 119.800 -0.088 0.000 2.307 64 Q HA 0.426 4.765 4.340 -0.000 0.000 0.262 64 Q C -1.343 174.577 176.000 -0.132 0.000 0.961 64 Q CA -0.709 55.025 55.803 -0.116 0.000 0.882 64 Q CB 1.943 30.578 28.738 -0.171 0.000 1.264 64 Q HN 0.477 nan 8.270 nan 0.000 0.446 65 V N 5.033 124.894 119.914 -0.087 0.000 2.498 65 V HA 0.363 4.482 4.120 -0.000 0.000 0.279 65 V C -0.062 176.005 176.094 -0.045 0.000 1.048 65 V CA -0.225 62.034 62.300 -0.069 0.000 0.967 65 V CB 1.170 32.976 31.823 -0.027 0.000 0.988 65 V HN 0.727 nan 8.190 nan 0.000 0.473 66 R N 5.076 125.538 120.500 -0.062 0.000 2.337 66 R HA 0.619 4.959 4.340 -0.000 0.000 0.319 66 R C -1.225 175.134 176.300 0.098 0.000 0.954 66 R CA -0.586 55.530 56.100 0.025 0.000 0.840 66 R CB 1.315 31.498 30.300 -0.196 0.000 1.164 66 R HN 0.508 nan 8.270 nan 0.000 0.472 70 E N 0.511 120.816 120.200 0.175 0.000 2.331 70 E HA 0.363 4.712 4.350 -0.000 0.000 0.272 70 E C 0.097 176.882 176.600 0.308 0.000 1.036 70 E CA -0.190 56.332 56.400 0.203 0.000 0.864 70 E CB 2.546 32.311 29.700 0.108 0.000 1.035 70 E HN 0.216 nan 8.360 nan 0.000 0.408 71 D N 1.061 121.606 120.400 0.242 0.000 3.136 71 D HA -0.065 4.575 4.640 -0.000 0.000 0.254 71 D C 0.011 176.513 176.300 0.336 0.000 1.563 71 D CA -0.061 54.107 54.000 0.279 0.000 1.225 71 D CB 0.248 41.130 40.800 0.137 0.000 1.079 71 D HN 0.228 nan 8.370 nan 0.000 0.314 72 N N 1.151 119.957 118.700 0.177 0.000 2.405 72 N HA 0.046 4.786 4.740 -0.000 0.000 0.260 72 N C 1.193 176.716 175.510 0.022 0.000 1.152 72 N CA -0.016 53.109 53.050 0.126 0.000 0.948 72 N CB 0.556 39.091 38.487 0.080 0.000 1.111 72 N HN 0.426 nan 8.380 nan 0.000 0.485 73 I N 0.439 120.935 120.570 -0.123 0.000 3.176 73 I HA 0.038 4.208 4.170 -0.000 0.000 0.275 73 I C 0.607 176.642 176.117 -0.137 0.000 1.298 73 I CA 0.605 61.726 61.300 -0.297 0.000 1.445 73 I CB -0.070 37.495 38.000 -0.725 0.000 1.075 73 I HN 0.199 nan 8.210 nan 0.000 0.482 74 N N 0.778 119.445 118.700 -0.056 0.000 2.236 74 N HA 0.253 4.992 4.740 -0.000 0.000 0.196 74 N C -0.380 175.139 175.510 0.014 0.000 1.114 74 N CA 0.283 53.324 53.050 -0.015 0.000 0.859 74 N CB 1.587 40.073 38.487 -0.002 0.000 0.982 74 N HN 0.181 nan 8.380 nan 0.000 0.493 75 V N 1.091 121.020 119.914 0.025 0.000 2.638 75 V HA 0.310 4.430 4.120 -0.000 0.000 0.306 75 V C 0.011 176.130 176.094 0.042 0.000 1.052 75 V CA -0.910 61.409 62.300 0.033 0.000 0.885 75 V CB 2.684 34.524 31.823 0.029 0.000 0.999 75 V HN -0.294 nan 8.190 nan 0.000 0.424 76 V N 4.354 124.290 119.914 0.037 0.000 2.415 76 V HA 0.168 4.288 4.120 -0.000 0.000 0.267 76 V C 1.003 177.095 176.094 -0.003 0.000 1.042 76 V CA 0.358 62.666 62.300 0.013 0.000 1.000 76 V CB 0.527 32.342 31.823 -0.013 0.000 1.015 76 V HN 1.029 nan 8.190 nan 0.000 0.478 77 E N 3.411 123.609 120.200 -0.003 0.000 2.431 77 E HA 0.279 4.628 4.350 -0.000 0.000 0.200 77 E C 1.603 178.194 176.600 -0.015 0.000 0.995 77 E CA 0.650 57.051 56.400 0.000 0.000 0.915 77 E CB 0.778 30.490 29.700 0.020 0.000 0.930 77 E HN 1.000 nan 8.360 nan 0.000 0.496 78 G N 1.581 110.358 108.800 -0.038 0.000 2.260 78 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.179 78 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.179 78 G C 0.524 175.392 174.900 -0.052 0.000 1.002 78 G CA 0.076 45.146 45.100 -0.049 0.000 0.677 78 G HN 0.262 nan 8.290 nan 0.000 0.486 79 N N 0.410 119.086 118.700 -0.041 0.000 2.187 79 N HA 0.150 4.890 4.740 -0.000 0.000 0.212 79 N C -0.078 175.409 175.510 -0.039 0.000 1.152 79 N CA 0.019 53.052 53.050 -0.029 0.000 0.872 79 N CB 0.575 39.063 38.487 0.001 0.000 1.025 79 N HN 0.443 nan 8.380 nan 0.000 0.514 80 E N 0.877 121.022 120.200 -0.090 0.000 2.390 80 E HA 0.131 4.480 4.350 -0.000 0.000 0.261 80 E C -0.653 175.848 176.600 -0.166 0.000 1.076 80 E CA 0.464 56.794 56.400 -0.117 0.000 0.905 80 E CB 0.951 30.471 29.700 -0.300 0.000 0.984 80 E HN 0.186 nan 8.360 nan 0.000 0.427 81 Q N 1.628 121.400 119.800 -0.046 0.000 2.310 81 Q HA 0.383 4.723 4.340 -0.000 0.000 0.270 81 Q C -1.259 174.857 176.000 0.193 0.000 1.025 81 Q CA -0.646 55.143 55.803 -0.024 0.000 0.772 81 Q CB 1.302 30.049 28.738 0.016 0.000 1.253 81 Q HN 0.356 nan 8.270 nan 0.000 0.450 82 F N 3.331 123.263 119.950 -0.031 0.000 2.388 82 F HA 0.548 5.075 4.527 -0.000 0.000 0.358 82 F C -0.033 175.743 175.800 -0.040 0.000 1.122 82 F CA -1.264 56.712 58.000 -0.040 0.000 1.056 82 F CB 0.691 39.665 39.000 -0.043 0.000 1.155 82 F HN 0.343 nan 8.300 nan 0.000 0.461 83 I N 2.103 122.750 120.570 0.128 0.000 2.499 83 I HA 0.252 4.421 4.170 -0.000 0.000 0.288 83 I C -0.086 176.030 176.117 -0.002 0.000 1.048 83 I CA -0.538 60.789 61.300 0.044 0.000 1.062 83 I CB 2.104 40.114 38.000 0.017 0.000 1.238 83 I HN 0.325 nan 8.210 nan 0.000 0.426 84 S N 3.712 119.402 115.700 -0.016 0.000 2.576 84 S HA 0.461 4.931 4.470 -0.000 0.000 0.276 84 S C 0.380 174.946 174.600 -0.056 0.000 1.339 84 S CA -0.646 57.530 58.200 -0.039 0.000 1.039 84 S CB 1.202 64.381 63.200 -0.036 0.000 0.902 84 S HN 0.689 nan 8.310 nan 0.000 0.516 85 A N 1.865 124.650 122.820 -0.058 0.000 2.425 85 A HA 0.381 4.701 4.320 -0.000 0.000 0.249 85 A C 1.233 178.774 177.584 -0.071 0.000 1.084 85 A CA -0.165 51.830 52.037 -0.070 0.000 0.781 85 A CB 0.101 19.075 19.000 -0.043 0.000 1.019 85 A HN 0.916 nan 8.150 nan 0.000 0.490 86 S N 1.068 116.707 115.700 -0.103 0.000 2.483 86 S HA 0.222 4.692 4.470 -0.000 0.000 0.221 86 S C 0.502 175.067 174.600 -0.058 0.000 1.030 86 S CA 0.544 58.694 58.200 -0.084 0.000 0.925 86 S CB -0.004 63.130 63.200 -0.111 0.000 0.795 86 S HN 0.773 nan 8.310 nan 0.000 0.511 87 K N 0.410 120.771 120.400 -0.065 0.000 2.542 87 K HA 0.530 4.850 4.320 -0.000 0.000 0.259 87 K C -1.816 174.814 176.600 0.051 0.000 0.932 87 K CA -0.342 55.947 56.287 0.003 0.000 0.820 87 K CB 2.055 34.558 32.500 0.006 0.000 1.345 87 K HN 0.108 nan 8.250 nan 0.000 0.432 88 S N 2.948 118.724 115.700 0.126 0.000 2.500 88 S HA 0.598 5.068 4.470 -0.000 0.000 0.301 88 S C -0.711 174.011 174.600 0.204 0.000 1.092 88 S CA -0.690 57.625 58.200 0.192 0.000 1.030 88 S CB 0.870 64.230 63.200 0.267 0.000 1.031 88 S HN 0.465 nan 8.310 nan 0.000 0.483 89 I N 2.686 123.401 120.570 0.242 0.000 2.521 89 I HA 0.268 4.438 4.170 -0.000 0.000 0.277 89 I C -0.593 175.699 176.117 0.292 0.000 1.054 89 I CA -0.671 60.777 61.300 0.247 0.000 1.117 89 I CB 1.426 39.583 38.000 0.261 0.000 1.217 89 I HN 0.265 nan 8.210 nan 0.000 0.469 90 V N 5.103 125.121 119.914 0.173 0.000 2.715 90 V HA 0.005 4.125 4.120 -0.000 0.000 0.299 90 V C 0.876 177.045 176.094 0.125 0.000 1.054 90 V CA -0.175 62.188 62.300 0.106 0.000 1.077 90 V CB 0.607 32.425 31.823 -0.008 0.000 0.972 90 V HN 0.602 nan 8.190 nan 0.000 0.484 91 H N 8.011 127.008 119.070 -0.120 0.000 3.064 91 H HA -0.004 4.551 4.556 -0.001 0.000 0.329 91 H C -1.375 173.848 175.328 -0.174 0.000 1.020 91 H CA -0.786 54.999 56.048 -0.438 0.000 1.402 91 H CB 1.480 30.842 29.762 -0.668 0.000 1.379 91 H HN 0.429 nan 8.280 nan 0.000 0.594 92 P HA -0.108 nan 4.420 nan 0.000 0.217 92 P C 0.684 177.986 177.300 0.003 0.000 1.148 92 P CA 1.127 64.119 63.100 -0.180 0.000 0.828 92 P CB 0.335 31.895 31.700 -0.234 0.000 0.783 93 S N -2.058 113.765 115.700 0.204 0.000 2.575 93 S HA 0.088 4.557 4.470 -0.000 0.000 0.237 93 S C 0.215 174.917 174.600 0.170 0.000 0.975 93 S CA -0.612 57.700 58.200 0.188 0.000 0.960 93 S CB -0.874 62.440 63.200 0.191 0.000 0.822 93 S HN 0.088 nan 8.310 nan 0.000 0.472 94 Y N 4.121 124.454 120.300 0.056 0.000 2.721 94 Y HA 0.165 4.714 4.550 -0.001 0.000 0.329 94 Y C 0.136 176.018 175.900 -0.030 0.000 1.211 94 Y CA -0.437 57.651 58.100 -0.020 0.000 1.512 94 Y CB 0.082 38.532 38.460 -0.016 0.000 1.249 94 Y HN 0.084 nan 8.280 nan 0.000 0.549 95 N N 3.819 122.178 118.700 -0.568 0.000 2.479 95 N HA 0.074 4.814 4.740 -0.000 0.000 0.261 95 N C 0.304 175.263 175.510 -0.919 0.000 0.979 95 N CA 0.278 52.961 53.050 -0.611 0.000 0.930 95 N CB 1.310 39.618 38.487 -0.298 0.000 1.172 95 N HN 0.748 nan 8.380 nan 0.000 0.499 96 S N 3.166 118.260 115.700 -1.009 0.000 2.447 96 S HA -0.056 4.413 4.470 -0.000 0.000 0.233 96 S C 1.164 175.563 174.600 -0.335 0.000 1.006 96 S CA 0.521 58.331 58.200 -0.651 0.000 0.957 96 S CB 0.008 63.029 63.200 -0.298 0.000 0.773 96 S HN 0.503 nan 8.310 nan 0.000 0.507 97 N N 2.177 120.690 118.700 -0.313 0.000 2.171 97 N HA -0.044 4.695 4.740 -0.000 0.000 0.184 97 N C 1.916 177.242 175.510 -0.306 0.000 1.021 97 N CA 2.036 54.938 53.050 -0.247 0.000 0.854 97 N CB -0.795 37.576 38.487 -0.193 0.000 0.994 97 N HN 0.828 nan 8.380 nan 0.000 0.426 98 T N -1.872 112.485 114.554 -0.329 0.000 3.014 98 T HA 0.282 4.632 4.350 -0.000 0.000 0.250 98 T C 1.069 175.472 174.700 -0.495 0.000 1.060 98 T CA -0.093 61.777 62.100 -0.383 0.000 1.040 98 T CB 0.106 68.823 68.868 -0.251 0.000 0.971 98 T HN 0.144 nan 8.240 nan 0.000 0.497 99 L N -0.089 120.907 121.223 -0.377 0.000 4.496 99 L HA -0.174 4.166 4.340 -0.000 0.000 0.419 99 L C 0.195 177.047 176.870 -0.031 0.000 1.139 99 L CA 0.164 54.892 54.840 -0.186 0.000 0.975 99 L CB -2.489 39.348 42.059 -0.370 0.000 2.099 99 L HN 0.334 nan 8.230 nan 0.000 0.818 100 N N 2.240 120.893 118.700 -0.079 0.000 2.454 100 N HA 0.087 4.827 4.740 -0.000 0.000 0.260 100 N C 0.723 176.268 175.510 0.059 0.000 1.218 100 N CA 0.810 53.864 53.050 0.007 0.000 0.904 100 N CB 0.215 38.684 38.487 -0.029 0.000 1.065 100 N HN 0.273 nan 8.380 nan 0.000 0.462 101 N N 0.869 119.599 118.700 0.050 0.000 2.758 101 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 101 N C -1.256 174.189 175.510 -0.108 0.000 1.076 101 N CA 0.435 53.400 53.050 -0.142 0.000 0.696 101 N CB -1.201 37.118 38.487 -0.279 0.000 0.979 101 N HN 0.647 nan 8.380 nan 0.000 0.550 102 D N 1.333 121.725 120.400 -0.014 0.000 2.551 102 D HA 0.440 5.080 4.640 -0.000 0.000 0.223 102 D C 0.035 176.211 176.300 -0.207 0.000 1.144 102 D CA 0.078 54.057 54.000 -0.034 0.000 1.025 102 D CB -0.216 40.690 40.800 0.177 0.000 1.085 102 D HN 0.508 nan 8.370 nan 0.000 0.506 103 I N 1.867 122.238 120.570 -0.332 0.000 2.827 103 I HA 0.444 4.614 4.170 -0.000 0.000 0.298 103 I C -1.850 174.209 176.117 -0.096 0.000 1.235 103 I CA -0.902 60.254 61.300 -0.239 0.000 1.021 103 I CB 1.830 39.572 38.000 -0.431 0.000 1.259 103 I HN 0.160 nan 8.210 nan 0.000 0.427 104 M N 7.283 126.929 119.600 0.078 0.000 2.421 104 M HA 0.518 4.998 4.480 -0.000 0.000 0.287 104 M C -2.265 174.196 176.300 0.268 0.000 1.183 104 M CA -0.609 54.816 55.300 0.208 0.000 0.916 104 M CB 2.249 34.905 32.600 0.094 0.000 1.701 104 M HN 0.522 nan 8.290 nan 0.000 0.470 105 L N 4.676 126.093 121.223 0.324 0.000 2.322 105 L HA 0.633 4.973 4.340 -0.000 0.000 0.279 105 L C -1.053 176.022 176.870 0.342 0.000 1.036 105 L CA -0.666 54.348 54.840 0.290 0.000 0.807 105 L CB 1.952 44.086 42.059 0.126 0.000 1.226 105 L HN 0.656 nan 8.230 nan 0.000 0.433 106 I N 3.093 123.858 120.570 0.325 0.000 2.418 106 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 106 I C -0.307 175.796 176.117 -0.023 0.000 1.008 106 I CA -0.585 60.807 61.300 0.155 0.000 1.104 106 I CB 1.922 39.973 38.000 0.085 0.000 1.264 106 I HN 0.492 nan 8.210 nan 0.000 0.438 107 K N 6.852 127.034 120.400 -0.363 0.000 2.172 107 K HA 0.569 4.889 4.320 -0.000 0.000 0.276 107 K C -0.918 175.404 176.600 -0.464 0.000 1.013 107 K CA -0.558 55.180 56.287 -0.915 0.000 0.913 107 K CB 1.029 32.774 32.500 -1.260 0.000 1.055 107 K HN 0.550 nan 8.250 nan 0.000 0.461 108 L N 4.568 125.533 121.223 -0.430 0.000 2.371 108 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 108 L C 1.599 178.343 176.870 -0.210 0.000 1.124 108 L CA -0.195 54.506 54.840 -0.233 0.000 0.816 108 L CB 1.093 43.054 42.059 -0.164 0.000 1.129 108 L HN 0.796 nan 8.230 nan 0.000 0.448 109 K N 1.365 121.686 120.400 -0.133 0.000 2.147 109 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 109 K C 0.421 176.969 176.600 -0.087 0.000 1.049 109 K CA 1.147 57.373 56.287 -0.101 0.000 0.936 109 K CB 0.264 32.725 32.500 -0.065 0.000 0.722 109 K HN 0.759 nan 8.250 nan 0.000 0.446 110 S N -1.292 114.361 115.700 -0.078 0.000 2.588 110 S HA 0.644 5.114 4.470 -0.000 0.000 0.275 110 S C -0.874 173.692 174.600 -0.058 0.000 1.130 110 S CA -0.910 57.255 58.200 -0.058 0.000 0.855 110 S CB 1.825 65.004 63.200 -0.035 0.000 1.116 110 S HN 0.215 nan 8.310 nan 0.000 0.472 111 A N 1.371 124.165 122.820 -0.043 0.000 2.488 111 A HA 0.663 4.983 4.320 -0.000 0.000 0.249 111 A C 0.840 178.417 177.584 -0.012 0.000 1.083 111 A CA -0.017 52.003 52.037 -0.028 0.000 0.768 111 A CB -0.667 18.327 19.000 -0.010 0.000 1.017 111 A HN 1.722 nan 8.150 nan 0.000 0.496 112 A N 2.454 125.273 122.820 -0.001 0.000 2.483 112 A HA 0.456 4.776 4.320 -0.000 0.000 0.238 112 A C 0.864 178.458 177.584 0.016 0.000 1.070 112 A CA 0.500 52.545 52.037 0.013 0.000 0.770 112 A CB 0.025 19.043 19.000 0.030 0.000 1.008 112 A HN 1.390 nan 8.150 nan 0.000 0.497 113 S N 1.551 117.259 115.700 0.014 0.000 2.439 113 S HA 0.471 4.941 4.470 -0.000 0.000 0.282 113 S C -0.319 174.294 174.600 0.021 0.000 1.170 113 S CA -0.535 57.673 58.200 0.013 0.000 1.054 113 S CB -0.645 62.558 63.200 0.004 0.000 0.956 113 S HN 0.476 nan 8.310 nan 0.000 0.490 114 L N 6.198 127.437 121.223 0.026 0.000 2.276 114 L HA 0.576 4.916 4.340 -0.000 0.000 0.286 114 L C 0.527 177.414 176.870 0.028 0.000 1.061 114 L CA -0.601 54.259 54.840 0.034 0.000 0.807 114 L CB 0.704 42.787 42.059 0.041 0.000 1.177 114 L HN 0.655 nan 8.230 nan 0.000 0.429 115 N N -0.369 118.349 118.700 0.030 0.000 3.587 115 N HA 0.125 4.864 4.740 -0.000 0.000 0.339 115 N C 0.714 176.242 175.510 0.030 0.000 1.636 115 N CA 0.101 53.166 53.050 0.025 0.000 0.788 115 N CB 0.807 39.304 38.487 0.017 0.000 2.205 115 N HN 0.456 nan 8.380 nan 0.000 0.600 116 S N 0.452 116.167 115.700 0.025 0.000 2.383 116 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 116 S C 1.332 175.949 174.600 0.029 0.000 1.026 116 S CA 1.053 59.270 58.200 0.028 0.000 0.981 116 S CB -0.105 63.108 63.200 0.022 0.000 0.818 116 S HN 0.432 nan 8.310 nan 0.000 0.472 117 R N 0.137 120.652 120.500 0.024 0.000 2.276 117 R HA 0.305 4.645 4.340 -0.000 0.000 0.196 117 R C -0.533 175.784 176.300 0.029 0.000 0.961 117 R CA 0.276 56.389 56.100 0.021 0.000 1.024 117 R CB 0.275 30.585 30.300 0.018 0.000 0.940 117 R HN 0.291 nan 8.270 nan 0.000 0.480 118 V N 0.720 120.657 119.914 0.038 0.000 2.525 118 V HA 0.682 4.802 4.120 -0.000 0.000 0.299 118 V C -0.692 175.442 176.094 0.067 0.000 1.034 118 V CA -0.850 61.482 62.300 0.053 0.000 0.863 118 V CB 1.552 33.405 31.823 0.049 0.000 0.999 118 V HN 0.179 nan 8.190 nan 0.000 0.423 119 A N 3.298 126.175 122.820 0.096 0.000 2.594 119 A HA 0.902 5.222 4.320 -0.000 0.000 0.295 119 A C -0.233 177.445 177.584 0.157 0.000 1.071 119 A CA -0.349 51.756 52.037 0.113 0.000 0.685 119 A CB 1.969 21.039 19.000 0.116 0.000 1.285 119 A HN 1.049 nan 8.150 nan 0.000 0.405 120 S N 0.262 116.037 115.700 0.125 0.000 2.601 120 S HA 0.650 5.120 4.470 -0.000 0.000 0.271 120 S C -0.147 174.505 174.600 0.088 0.000 1.305 120 S CA -0.313 57.959 58.200 0.120 0.000 1.022 120 S CB 0.963 64.214 63.200 0.084 0.000 0.940 120 S HN 1.309 nan 8.310 nan 0.000 0.525 121 I N 1.603 122.182 120.570 0.015 0.000 2.392 121 I HA 0.448 4.617 4.170 -0.000 0.000 0.295 121 I C 0.335 176.392 176.117 -0.101 0.000 0.985 121 I CA -0.067 61.131 61.300 -0.170 0.000 1.221 121 I CB 1.752 39.392 38.000 -0.599 0.000 1.366 121 I HN 0.843 nan 8.210 nan 0.000 0.467 122 S N 6.460 122.104 115.700 -0.092 0.000 2.562 122 S HA 0.356 4.825 4.470 -0.000 0.000 0.281 122 S C -0.045 174.523 174.600 -0.053 0.000 1.333 122 S CA -0.449 57.719 58.200 -0.054 0.000 1.052 122 S CB 0.080 63.254 63.200 -0.043 0.000 0.884 122 S HN 0.534 nan 8.310 nan 0.000 0.506 123 L N 6.058 127.266 121.223 -0.025 0.000 2.417 123 L HA 0.392 4.732 4.340 -0.000 0.000 0.268 123 L C -1.655 175.210 176.870 -0.008 0.000 1.158 123 L CA -1.884 52.952 54.840 -0.006 0.000 0.819 123 L CB 0.443 42.506 42.059 0.008 0.000 1.112 123 L HN 0.560 nan 8.230 nan 0.000 0.458 124 P HA 0.179 nan 4.420 nan 0.000 0.276 124 P C -0.591 176.708 177.300 -0.002 0.000 1.244 124 P CA -0.345 62.752 63.100 -0.006 0.000 0.801 124 P CB 1.071 32.770 31.700 -0.002 0.000 1.006 128 c N 2.368 120.939 118.600 -0.048 0.000 2.700 128 c HA 0.779 5.349 4.570 -0.000 0.000 0.397 128 c C 1.646 175.672 174.090 -0.106 0.000 1.301 128 c CA 0.337 56.622 56.329 -0.073 0.000 2.219 128 c CB -0.285 42.186 42.510 -0.066 0.000 2.699 128 c HN 1.154 nan 8.230 nan 0.000 0.669 129 A N 2.422 125.138 122.820 -0.173 0.000 2.304 129 A HA 0.583 4.903 4.320 -0.000 0.000 0.271 129 A C 0.391 177.860 177.584 -0.192 0.000 1.091 129 A CA -0.066 51.853 52.037 -0.197 0.000 0.812 129 A CB 0.226 19.056 19.000 -0.282 0.000 1.056 129 A HN 0.895 nan 8.150 nan 0.000 0.489 133 G N 0.823 109.590 108.800 -0.056 0.000 2.225 133 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.254 133 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.254 133 G C 0.568 175.436 174.900 -0.053 0.000 0.988 133 G CA 0.721 45.791 45.100 -0.049 0.000 0.625 133 G HN 1.717 nan 8.290 nan 0.000 0.527 134 T N 3.026 117.539 114.554 -0.067 0.000 2.888 134 T HA 0.399 4.749 4.350 -0.000 0.000 0.301 134 T C 0.339 175.005 174.700 -0.056 0.000 1.001 134 T CA 0.201 62.264 62.100 -0.063 0.000 1.147 134 T CB 1.043 69.860 68.868 -0.084 0.000 0.931 134 T HN 0.275 nan 8.240 nan 0.000 0.541 135 Q N 2.373 122.154 119.800 -0.032 0.000 2.307 135 Q HA 0.263 4.603 4.340 -0.000 0.000 0.259 135 Q C -0.374 175.621 176.000 -0.008 0.000 0.998 135 Q CA -0.092 55.703 55.803 -0.013 0.000 0.923 135 Q CB 0.679 29.425 28.738 0.012 0.000 1.196 135 Q HN 0.695 nan 8.270 nan 0.000 0.416 136 c N 2.332 120.926 118.600 -0.010 0.000 2.486 136 c HA 0.599 5.169 4.570 -0.000 0.000 0.348 136 c C 0.011 174.115 174.090 0.024 0.000 1.203 136 c CA -0.883 55.442 56.329 -0.006 0.000 1.911 136 c CB 0.994 43.484 42.510 -0.034 0.000 2.340 136 c HN 0.726 nan 8.230 nan 0.000 0.511 137 L N 2.555 123.800 121.223 0.037 0.000 2.280 137 L HA 0.651 4.991 4.340 -0.000 0.000 0.287 137 L C -0.673 176.216 176.870 0.031 0.000 1.023 137 L CA 0.150 55.026 54.840 0.060 0.000 0.819 137 L CB 0.114 42.231 42.059 0.096 0.000 1.212 137 L HN 0.543 nan 8.230 nan 0.000 0.420 138 I N 4.247 124.817 120.570 0.001 0.000 2.412 138 I HA 0.616 4.786 4.170 -0.000 0.000 0.296 138 I C -0.171 175.912 176.117 -0.057 0.000 0.987 138 I CA -0.368 60.920 61.300 -0.019 0.000 1.180 138 I CB 1.859 39.842 38.000 -0.028 0.000 1.340 138 I HN 0.724 nan 8.210 nan 0.000 0.455 139 S N 3.231 118.891 115.700 -0.066 0.000 2.588 139 S HA 1.005 5.475 4.470 -0.000 0.000 0.275 139 S C -0.512 173.974 174.600 -0.190 0.000 1.130 139 S CA -0.721 57.368 58.200 -0.184 0.000 0.855 139 S CB 2.488 65.539 63.200 -0.248 0.000 1.116 139 S HN 1.135 nan 8.310 nan 0.000 0.472 140 G N -0.260 108.335 108.800 -0.342 0.000 2.313 140 G HA2 0.378 4.338 3.960 -0.000 0.000 0.296 140 G HA3 0.378 4.338 3.960 -0.000 0.000 0.296 140 G C -1.466 173.207 174.900 -0.378 0.000 1.356 140 G CA -0.807 44.117 45.100 -0.294 0.000 0.833 140 G HN 0.644 nan 8.290 nan 0.000 0.552 141 W N 1.250 122.502 121.300 -0.080 0.000 3.067 141 W HA 0.405 5.065 4.660 -0.000 0.000 0.417 141 W C 1.043 177.573 176.519 0.019 0.000 1.029 141 W CA -0.128 57.124 57.345 -0.156 0.000 1.992 141 W CB 0.851 30.009 29.460 -0.504 0.000 1.122 141 W HN 0.804 nan 8.180 nan 0.000 0.681 142 G N 1.163 110.105 108.800 0.236 0.000 2.621 142 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.271 142 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.271 142 G C 0.073 174.945 174.900 -0.048 0.000 1.236 142 G CA -0.411 44.832 45.100 0.238 0.000 0.958 142 G HN -0.057 nan 8.290 nan 0.000 0.512 143 N N -0.780 117.716 118.700 -0.340 0.000 2.356 143 N HA -0.021 4.718 4.740 -0.000 0.000 0.252 143 N C 1.506 176.854 175.510 -0.269 0.000 1.241 143 N CA 0.790 53.451 53.050 -0.649 0.000 0.861 143 N CB 0.925 39.088 38.487 -0.540 0.000 1.075 143 N HN 0.481 nan 8.380 nan 0.000 0.461 144 T N -0.765 113.648 114.554 -0.236 0.000 3.069 144 T HA 0.229 4.579 4.350 -0.000 0.000 0.252 144 T C 0.189 174.837 174.700 -0.087 0.000 1.053 144 T CA 0.041 62.069 62.100 -0.119 0.000 0.964 144 T CB 0.169 68.986 68.868 -0.085 0.000 1.005 144 T HN 0.197 nan 8.240 nan 0.000 0.532 145 K N 1.211 121.550 120.400 -0.102 0.000 2.221 145 K HA 0.480 4.800 4.320 -0.000 0.000 0.258 145 K C 0.810 177.386 176.600 -0.040 0.000 0.944 145 K CA -0.421 55.831 56.287 -0.059 0.000 0.823 145 K CB 2.006 34.475 32.500 -0.052 0.000 1.113 145 K HN 0.039 nan 8.250 nan 0.000 0.431 146 S N 1.163 116.852 115.700 -0.019 0.000 2.387 146 S HA -0.008 4.462 4.470 -0.000 0.000 0.226 146 S C 0.349 174.950 174.600 0.002 0.000 1.026 146 S CA 0.850 59.048 58.200 -0.004 0.000 0.972 146 S CB 0.264 63.465 63.200 0.002 0.000 0.814 146 S HN 0.525 nan 8.310 nan 0.000 0.477 147 S N 0.700 116.399 115.700 -0.001 0.000 2.640 147 S HA 0.679 5.148 4.470 -0.000 0.000 0.320 147 S C 0.034 174.636 174.600 0.003 0.000 1.097 147 S CA -0.185 58.018 58.200 0.005 0.000 1.092 147 S CB 1.030 64.234 63.200 0.006 0.000 0.988 147 S HN 0.933 nan 8.310 nan 0.000 0.470 148 G N 2.477 111.283 108.800 0.010 0.000 2.500 148 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.209 148 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.209 148 G C -0.854 174.049 174.900 0.006 0.000 1.283 148 G CA -0.681 44.428 45.100 0.014 0.000 0.960 148 G HN 0.777 nan 8.290 nan 0.000 0.528 149 T N 0.054 114.615 114.554 0.013 0.000 2.991 149 T HA 0.692 5.042 4.350 -0.000 0.000 0.303 149 T C -0.718 173.988 174.700 0.010 0.000 1.015 149 T CA 0.374 62.483 62.100 0.014 0.000 1.007 149 T CB 1.572 70.520 68.868 0.132 0.000 1.034 149 T HN 1.577 nan 8.240 nan 0.000 0.446 150 S N 2.561 118.198 115.700 -0.105 0.000 2.626 150 S HA 0.604 5.074 4.470 -0.000 0.000 0.275 150 S C -1.968 172.534 174.600 -0.164 0.000 1.175 150 S CA -0.588 57.593 58.200 -0.033 0.000 0.982 150 S CB 0.581 63.767 63.200 -0.024 0.000 1.093 150 S HN 0.558 nan 8.310 nan 0.000 0.472 151 Y N 4.754 125.085 120.300 0.051 0.000 2.335 151 Y HA 0.520 5.070 4.550 -0.000 0.000 0.338 151 Y C -1.703 174.236 175.900 0.065 0.000 0.977 151 Y CA -1.495 56.645 58.100 0.067 0.000 1.114 151 Y CB 1.416 39.924 38.460 0.079 0.000 1.182 151 Y HN 0.511 nan 8.280 nan 0.000 0.463 152 P HA 0.191 nan 4.420 nan 0.000 0.278 152 P C -0.475 176.948 177.300 0.205 0.000 1.258 152 P CA -0.278 62.909 63.100 0.144 0.000 0.811 152 P CB 1.866 33.619 31.700 0.088 0.000 1.063 153 D N -0.592 119.907 120.400 0.166 0.000 2.262 153 D HA 0.021 4.661 4.640 -0.000 0.000 0.212 153 D C 0.842 177.314 176.300 0.287 0.000 0.964 153 D CA 0.831 54.930 54.000 0.166 0.000 0.875 153 D CB 0.205 41.062 40.800 0.095 0.000 0.996 153 D HN 0.270 nan 8.370 nan 0.000 0.497 154 V N -0.118 119.937 119.914 0.235 0.000 2.837 154 V HA 0.397 4.517 4.120 -0.000 0.000 0.310 154 V C 0.089 176.213 176.094 0.051 0.000 1.059 154 V CA -1.198 61.238 62.300 0.228 0.000 1.004 154 V CB 1.662 33.542 31.823 0.094 0.000 1.045 154 V HN -0.118 nan 8.190 nan 0.000 0.465 155 L N 3.413 124.541 121.223 -0.160 0.000 2.455 155 L HA 0.405 4.745 4.340 -0.000 0.000 0.272 155 L C 0.231 176.815 176.870 -0.477 0.000 1.174 155 L CA 0.610 54.993 54.840 -0.762 0.000 0.869 155 L CB -0.067 41.533 42.059 -0.765 0.000 1.130 155 L HN 0.752 nan 8.230 nan 0.000 0.474 156 K N 3.968 124.065 120.400 -0.505 0.000 2.156 156 K HA 0.562 4.882 4.320 -0.000 0.000 0.250 156 K C -1.020 175.304 176.600 -0.460 0.000 0.955 156 K CA -0.429 55.621 56.287 -0.395 0.000 0.855 156 K CB 1.683 34.025 32.500 -0.264 0.000 1.101 156 K HN 0.607 nan 8.250 nan 0.000 0.434 157 c N 1.284 119.515 118.600 -0.615 0.000 2.994 157 c HA 0.676 5.246 4.570 -0.000 0.000 0.304 157 c C -1.213 172.535 174.090 -0.569 0.000 1.273 157 c CA -0.799 55.128 56.329 -0.671 0.000 1.537 157 c CB 1.628 43.511 42.510 -1.046 0.000 2.001 157 c HN 0.757 nan 8.230 nan 0.000 0.471 158 L N 2.710 123.821 121.223 -0.187 0.000 2.493 158 L HA 0.523 4.863 4.340 -0.000 0.000 0.265 158 L C -1.114 175.861 176.870 0.175 0.000 0.954 158 L CA -0.184 54.703 54.840 0.078 0.000 0.844 158 L CB 1.351 43.454 42.059 0.072 0.000 1.302 158 L HN 0.544 nan 8.230 nan 0.000 0.405 159 K N 4.222 124.791 120.400 0.282 0.000 2.227 159 K HA 0.828 5.148 4.320 -0.000 0.000 0.280 159 K C -0.871 175.873 176.600 0.240 0.000 1.041 159 K CA -0.372 56.041 56.287 0.211 0.000 0.905 159 K CB 1.701 34.311 32.500 0.183 0.000 1.068 159 K HN 0.724 nan 8.250 nan 0.000 0.470 160 A N 4.739 127.639 122.820 0.133 0.000 2.520 160 A HA 0.583 4.903 4.320 -0.000 0.000 0.298 160 A C -2.764 174.772 177.584 -0.081 0.000 1.051 160 A CA -1.487 50.574 52.037 0.040 0.000 0.690 160 A CB 1.784 20.816 19.000 0.053 0.000 1.281 160 A HN 0.379 nan 8.150 nan 0.000 0.402 161 P HA 0.472 nan 4.420 nan 0.000 0.286 161 P C -0.467 176.775 177.300 -0.097 0.000 1.261 161 P CA -0.310 62.709 63.100 -0.134 0.000 0.821 161 P CB 0.877 32.483 31.700 -0.156 0.000 1.013 162 I N 2.434 122.971 120.570 -0.054 0.000 2.618 162 I HA 0.032 4.201 4.170 -0.000 0.000 0.284 162 I C 0.957 177.072 176.117 -0.003 0.000 1.146 162 I CA 0.007 61.308 61.300 0.002 0.000 1.425 162 I CB -0.033 37.899 38.000 -0.115 0.000 1.383 162 I HN 0.123 nan 8.210 nan 0.000 0.562 163 L N 5.391 126.647 121.223 0.055 0.000 2.399 163 L HA 0.290 4.630 4.340 -0.000 0.000 0.265 163 L C 0.783 177.676 176.870 0.039 0.000 1.089 163 L CA -0.590 54.267 54.840 0.029 0.000 0.802 163 L CB 1.269 43.352 42.059 0.040 0.000 1.180 163 L HN 0.700 nan 8.230 nan 0.000 0.454 164 S N -0.898 114.814 115.700 0.021 0.000 2.573 164 S HA -0.069 4.401 4.470 -0.000 0.000 0.277 164 S C 0.622 175.249 174.600 0.046 0.000 1.346 164 S CA -0.342 57.872 58.200 0.023 0.000 1.034 164 S CB 0.972 64.180 63.200 0.013 0.000 0.879 164 S HN 0.738 nan 8.310 nan 0.000 0.528 165 D N 1.506 121.933 120.400 0.046 0.000 2.149 165 D HA -0.154 4.485 4.640 -0.000 0.000 0.198 165 D C 2.211 178.545 176.300 0.056 0.000 0.990 165 D CA 1.988 56.025 54.000 0.062 0.000 0.839 165 D CB -0.331 40.500 40.800 0.051 0.000 0.948 165 D HN 0.697 nan 8.370 nan 0.000 0.460 166 S N -1.263 114.460 115.700 0.040 0.000 2.383 166 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 166 S C 2.132 176.753 174.600 0.034 0.000 1.026 166 S CA 1.328 59.548 58.200 0.035 0.000 0.981 166 S CB -0.487 62.727 63.200 0.024 0.000 0.818 166 S HN 0.153 nan 8.310 nan 0.000 0.472 167 S N 0.219 115.938 115.700 0.032 0.000 2.368 167 S HA -0.130 4.339 4.470 -0.000 0.000 0.224 167 S C 2.157 176.781 174.600 0.039 0.000 1.029 167 S CA 1.134 59.349 58.200 0.025 0.000 0.988 167 S CB -1.123 62.090 63.200 0.021 0.000 0.838 167 S HN 0.756 nan 8.310 nan 0.000 0.462 168 c N 1.533 120.174 118.600 0.068 0.000 2.432 168 c HA 0.033 4.602 4.570 -0.000 0.000 0.277 168 c C 2.575 176.746 174.090 0.136 0.000 1.249 168 c CA 1.234 57.630 56.329 0.111 0.000 1.725 168 c CB -1.255 41.327 42.510 0.120 0.000 2.028 168 c HN 0.623 nan 8.230 nan 0.000 0.477 169 K N 0.400 120.863 120.400 0.105 0.000 2.148 169 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 169 K C 2.247 178.893 176.600 0.076 0.000 1.050 169 K CA 1.636 57.987 56.287 0.108 0.000 0.942 169 K CB -0.205 32.345 32.500 0.084 0.000 0.724 169 K HN 0.430 nan 8.250 nan 0.000 0.446 170 S N 0.824 116.547 115.700 0.038 0.000 2.382 170 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 170 S C 2.043 176.613 174.600 -0.049 0.000 1.027 170 S CA 1.238 59.440 58.200 0.002 0.000 0.991 170 S CB -0.129 63.067 63.200 -0.007 0.000 0.823 170 S HN 0.436 nan 8.310 nan 0.000 0.469 171 A N -0.158 122.607 122.820 -0.092 0.000 1.968 171 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 171 A C 0.404 177.674 177.584 -0.523 0.000 1.169 171 A CA 0.877 52.716 52.037 -0.330 0.000 0.638 171 A CB -0.228 18.542 19.000 -0.384 0.000 0.812 171 A HN 0.538 nan 8.150 nan 0.000 0.446 172 Y N -0.302 120.018 120.300 0.032 0.000 2.511 172 Y HA 0.315 4.864 4.550 -0.002 0.000 0.356 172 Y C -2.711 173.248 175.900 0.097 0.000 1.002 172 Y CA -3.207 54.947 58.100 0.090 0.000 1.127 172 Y CB 0.448 38.987 38.460 0.133 0.000 1.137 172 Y HN 0.102 nan 8.280 nan 0.000 0.652 173 P HA 0.099 nan 4.420 nan 0.000 0.264 173 P C 1.099 178.471 177.300 0.121 0.000 1.193 173 P CA 1.406 64.573 63.100 0.111 0.000 0.763 173 P CB 0.945 32.682 31.700 0.061 0.000 0.810 174 G N 3.097 111.959 108.800 0.104 0.000 2.179 174 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 174 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 174 G C 0.691 175.648 174.900 0.095 0.000 0.977 174 G CA 0.268 45.417 45.100 0.082 0.000 0.641 174 G HN 0.574 nan 8.290 nan 0.000 0.533 175 Q N -0.847 119.049 119.800 0.161 0.000 2.245 175 Q HA 0.359 4.699 4.340 -0.000 0.000 0.236 175 Q C 0.520 176.658 176.000 0.230 0.000 0.842 175 Q CA -0.180 55.728 55.803 0.176 0.000 0.945 175 Q CB 1.105 30.012 28.738 0.283 0.000 1.122 175 Q HN 0.481 nan 8.270 nan 0.000 0.506 176 I N 2.856 123.557 120.570 0.218 0.000 2.312 176 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 176 I C 0.887 177.088 176.117 0.139 0.000 1.031 176 I CA 0.129 61.549 61.300 0.201 0.000 1.293 176 I CB 0.565 38.666 38.000 0.169 0.000 1.403 176 I HN 0.069 nan 8.210 nan 0.000 0.484 177 T N 1.750 116.385 114.554 0.135 0.000 2.862 177 T HA 0.269 4.619 4.350 -0.000 0.000 0.276 177 T C 1.157 175.917 174.700 0.099 0.000 0.974 177 T CA -0.572 61.585 62.100 0.095 0.000 0.966 177 T CB 1.118 70.032 68.868 0.077 0.000 1.072 177 T HN 0.440 nan 8.240 nan 0.000 0.538 178 S N 0.819 116.561 115.700 0.071 0.000 2.547 178 S HA -0.018 4.452 4.470 -0.000 0.000 0.235 178 S C 1.286 175.934 174.600 0.080 0.000 0.980 178 S CA 0.223 58.461 58.200 0.064 0.000 0.941 178 S CB -0.459 62.758 63.200 0.029 0.000 0.763 178 S HN 0.659 nan 8.310 nan 0.000 0.532 179 N N 0.808 119.570 118.700 0.103 0.000 2.276 179 N HA 0.275 5.015 4.740 -0.000 0.000 0.212 179 N C -0.324 175.324 175.510 0.229 0.000 1.127 179 N CA 0.293 53.438 53.050 0.159 0.000 0.834 179 N CB 0.267 38.867 38.487 0.188 0.000 1.014 179 N HN 0.429 nan 8.380 nan 0.000 0.491 180 M N 0.256 119.980 119.600 0.207 0.000 2.572 180 M HA 0.460 4.940 4.480 -0.000 0.000 0.299 180 M C -1.259 175.188 176.300 0.246 0.000 1.205 180 M CA -1.013 54.393 55.300 0.176 0.000 0.876 180 M CB 2.559 35.249 32.600 0.149 0.000 1.728 180 M HN -0.047 nan 8.290 nan 0.000 0.458 181 F N -0.957 119.048 119.950 0.092 0.000 2.626 181 F HA 0.844 5.370 4.527 -0.000 0.000 0.311 181 F C -1.376 174.478 175.800 0.090 0.000 1.088 181 F CA -1.186 56.861 58.000 0.078 0.000 0.949 181 F CB 0.830 39.877 39.000 0.077 0.000 1.322 181 F HN 0.474 nan 8.300 nan 0.000 0.461 182 c N 2.122 120.864 118.600 0.237 0.000 2.370 182 c HA 0.911 5.481 4.570 -0.000 0.000 0.354 182 c C 0.124 174.415 174.090 0.335 0.000 1.218 182 c CA -0.125 56.300 56.329 0.160 0.000 2.154 182 c CB 0.559 43.133 42.510 0.107 0.000 2.391 182 c HN 1.030 nan 8.230 nan 0.000 0.540 183 A N 2.281 125.292 122.820 0.318 0.000 2.530 183 A HA 0.636 4.955 4.320 -0.000 0.000 0.279 183 A C -1.487 176.166 177.584 0.115 0.000 1.109 183 A CA -0.341 51.805 52.037 0.182 0.000 0.763 183 A CB 0.277 19.330 19.000 0.087 0.000 1.257 183 A HN 0.799 nan 8.150 nan 0.000 0.424 184 Y N 3.052 123.386 120.300 0.057 0.000 2.353 184 Y HA 0.318 4.869 4.550 0.001 0.000 0.340 184 Y C 1.259 177.175 175.900 0.026 0.000 0.972 184 Y CA -0.496 57.626 58.100 0.037 0.000 1.157 184 Y CB 1.260 39.739 38.460 0.032 0.000 1.157 184 Y HN 0.656 nan 8.280 nan 0.000 0.495 185 L N 2.201 123.490 121.223 0.110 0.000 2.191 185 L HA -0.173 4.166 4.340 -0.000 0.000 0.212 185 L C 2.246 179.157 176.870 0.068 0.000 1.103 185 L CA 1.098 55.975 54.840 0.062 0.000 0.769 185 L CB -0.147 41.928 42.059 0.027 0.000 0.908 185 L HN 0.716 nan 8.230 nan 0.000 0.438 186 E N 1.234 121.494 120.200 0.100 0.000 2.418 186 E HA -0.014 4.336 4.350 -0.000 0.000 0.197 186 E C 0.858 177.490 176.600 0.054 0.000 1.026 186 E CA 0.803 57.242 56.400 0.066 0.000 0.862 186 E CB -0.106 29.632 29.700 0.063 0.000 0.799 186 E HN 0.308 nan 8.360 nan 0.000 0.518 187 G N 1.763 110.612 108.800 0.082 0.000 3.439 187 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.684 187 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.684 187 G C -0.768 174.151 174.900 0.031 0.000 1.005 187 G CA -0.140 44.996 45.100 0.060 0.000 0.837 187 G HN 0.230 nan 8.290 nan 0.000 0.470 188 K N 0.474 120.870 120.400 -0.007 0.000 6.958 188 K HA 0.001 4.321 4.320 -0.000 0.000 0.778 188 K C -0.560 176.136 176.600 0.160 0.000 2.415 188 K CA 1.356 57.651 56.287 0.014 0.000 1.749 188 K CB -0.250 32.129 32.500 -0.202 0.000 2.102 188 K HN 1.079 nan 8.250 nan 0.000 0.285 189 D N 0.145 120.620 120.400 0.124 0.000 2.710 189 D HA 0.287 4.927 4.640 -0.000 0.000 0.276 189 D C -0.911 175.457 176.300 0.114 0.000 1.267 189 D CA 0.154 54.241 54.000 0.145 0.000 0.772 189 D CB 1.410 42.275 40.800 0.109 0.000 1.299 189 D HN 0.319 nan 8.370 nan 0.000 0.421 190 S N -0.277 115.511 115.700 0.146 0.000 2.645 190 S HA 0.740 5.210 4.470 -0.000 0.000 0.266 190 S C 0.096 174.742 174.600 0.077 0.000 1.258 190 S CA -0.412 57.860 58.200 0.121 0.000 0.990 190 S CB 1.357 64.679 63.200 0.202 0.000 0.967 190 S HN 0.683 nan 8.310 nan 0.000 0.556 191 c N -0.238 118.408 118.600 0.076 0.000 3.336 191 c HA 0.526 5.096 4.570 -0.000 0.000 0.339 191 c C -1.215 172.946 174.090 0.119 0.000 1.468 191 c CA -0.513 55.856 56.329 0.067 0.000 1.287 191 c CB 0.997 43.519 42.510 0.021 0.000 1.682 191 c HN 1.036 nan 8.230 nan 0.000 0.451 192 Q N 0.738 120.619 119.800 0.134 0.000 2.304 192 Q HA 0.388 4.728 4.340 -0.000 0.000 0.315 192 Q C 1.080 177.273 176.000 0.321 0.000 1.075 192 Q CA 2.334 58.269 55.803 0.221 0.000 0.988 192 Q CB 0.108 28.985 28.738 0.231 0.000 1.146 192 Q HN 1.529 nan 8.270 nan 0.000 0.383 193 G N 2.538 111.549 108.800 0.351 0.000 2.241 193 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.244 193 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.244 193 G C 0.549 175.703 174.900 0.423 0.000 0.998 193 G CA 0.215 45.583 45.100 0.447 0.000 0.621 193 G HN 0.650 nan 8.290 nan 0.000 0.519 194 D N 1.039 121.612 120.400 0.288 0.000 2.333 194 D HA 0.185 4.825 4.640 -0.000 0.000 0.208 194 D C 1.406 177.827 176.300 0.202 0.000 0.984 194 D CA 0.747 54.882 54.000 0.225 0.000 0.873 194 D CB 0.020 40.913 40.800 0.156 0.000 0.935 194 D HN 0.366 nan 8.370 nan 0.000 0.521 195 S N -0.339 115.490 115.700 0.215 0.000 2.599 195 S HA 0.210 4.680 4.470 -0.000 0.000 0.303 195 S C 1.589 176.232 174.600 0.071 0.000 1.267 195 S CA 0.961 59.285 58.200 0.207 0.000 1.055 195 S CB 0.627 64.035 63.200 0.345 0.000 0.790 195 S HN 0.503 nan 8.310 nan 0.000 0.500 196 G N 2.248 111.071 108.800 0.038 0.000 2.234 196 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.260 196 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.260 196 G C 0.448 175.388 174.900 0.066 0.000 0.987 196 G CA 0.121 45.216 45.100 -0.010 0.000 0.625 196 G HN 1.139 nan 8.290 nan 0.000 0.532 197 G N 0.618 109.485 108.800 0.111 0.000 2.588 197 G HA2 0.641 4.601 3.960 -0.000 0.000 0.281 197 G HA3 0.641 4.601 3.960 -0.000 0.000 0.281 197 G C -2.078 172.908 174.900 0.143 0.000 1.236 197 G CA -0.374 44.804 45.100 0.129 0.000 0.969 197 G HN 0.332 nan 8.290 nan 0.000 0.504 198 P HA 0.317 nan 4.420 nan 0.000 0.282 198 P C -0.792 176.570 177.300 0.104 0.000 1.249 198 P CA -0.369 62.827 63.100 0.160 0.000 0.806 198 P CB 1.803 33.680 31.700 0.295 0.000 0.984 199 V N 3.595 123.550 119.914 0.068 0.000 2.326 199 V HA 0.222 4.342 4.120 -0.000 0.000 0.281 199 V C 0.235 176.346 176.094 0.029 0.000 1.015 199 V CA -0.664 61.636 62.300 0.000 0.000 0.823 199 V CB 1.740 33.509 31.823 -0.090 0.000 1.009 199 V HN 0.264 nan 8.190 nan 0.000 0.436 200 V N 4.245 124.172 119.914 0.021 0.000 2.417 200 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 200 V C -0.231 175.854 176.094 -0.015 0.000 1.024 200 V CA -0.274 62.016 62.300 -0.018 0.000 0.861 200 V CB 1.678 33.482 31.823 -0.031 0.000 0.985 200 V HN 0.992 nan 8.190 nan 0.000 0.436 201 c N 2.764 121.340 118.600 -0.039 0.000 2.396 201 c HA 0.512 5.082 4.570 -0.000 0.000 0.321 201 c C 0.851 174.913 174.090 -0.045 0.000 1.233 201 c CA -0.854 55.448 56.329 -0.045 0.000 1.440 201 c CB 0.644 43.107 42.510 -0.079 0.000 2.110 201 c HN 1.015 nan 8.230 nan 0.000 0.473 202 S N 1.320 117.001 115.700 -0.031 0.000 3.559 202 S HA -0.121 4.349 4.470 -0.000 0.000 0.369 202 S C 1.215 175.796 174.600 -0.031 0.000 0.987 202 S CA 1.496 59.680 58.200 -0.027 0.000 1.187 202 S CB -1.554 61.626 63.200 -0.034 0.000 0.914 202 S HN 2.458 nan 8.310 nan 0.000 0.480 203 G N -0.779 108.002 108.800 -0.031 0.000 2.155 203 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 203 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 203 G C 0.022 174.873 174.900 -0.082 0.000 0.983 203 G CA 0.946 46.019 45.100 -0.045 0.000 0.676 203 G HN 0.602 nan 8.290 nan 0.000 0.528 210 Q N 2.233 122.062 119.800 0.048 0.000 2.392 210 Q HA 0.499 4.839 4.340 -0.000 0.000 0.219 210 Q C 0.598 176.774 176.000 0.295 0.000 0.895 210 Q CA 0.823 56.679 55.803 0.089 0.000 0.929 210 Q CB 1.820 30.533 28.738 -0.042 0.000 1.077 210 Q HN 0.757 nan 8.270 nan 0.000 0.532 211 G N 0.194 109.180 108.800 0.308 0.000 2.672 211 G HA2 0.684 4.644 3.960 -0.000 0.000 0.292 211 G HA3 0.684 4.644 3.960 -0.000 0.000 0.292 211 G C -1.302 173.723 174.900 0.209 0.000 1.375 211 G CA -0.560 44.763 45.100 0.372 0.000 0.890 211 G HN 0.011 nan 8.290 nan 0.000 0.476 212 I N 0.516 121.209 120.570 0.204 0.000 2.498 212 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 212 I C -0.041 176.237 176.117 0.268 0.000 1.032 212 I CA -1.102 60.309 61.300 0.186 0.000 1.073 212 I CB 2.437 40.507 38.000 0.116 0.000 1.251 212 I HN 0.132 nan 8.210 nan 0.000 0.426 213 V N 4.966 125.054 119.914 0.290 0.000 2.458 213 V HA -0.025 4.095 4.120 -0.000 0.000 0.287 213 V C 0.835 177.018 176.094 0.148 0.000 1.009 213 V CA 0.795 63.254 62.300 0.265 0.000 1.091 213 V CB 0.649 32.622 31.823 0.249 0.000 0.960 213 V HN 0.984 nan 8.190 nan 0.000 0.476 214 S N 5.143 120.826 115.700 -0.029 0.000 3.249 214 S HA 0.341 4.811 4.470 -0.000 0.000 0.237 214 S C 0.040 174.728 174.600 0.147 0.000 1.007 214 S CA 0.101 58.399 58.200 0.164 0.000 0.811 214 S CB 0.543 63.840 63.200 0.160 0.000 0.832 214 S HN 0.886 nan 8.310 nan 0.000 0.573 215 W N -0.419 120.699 121.300 -0.305 0.000 2.826 215 W HA 0.602 5.261 4.660 -0.002 0.000 0.410 215 W C -0.151 176.170 176.519 -0.330 0.000 1.128 215 W CA -0.333 56.835 57.345 -0.294 0.000 1.176 215 W CB 0.144 29.435 29.460 -0.281 0.000 1.475 215 W HN 0.581 nan 8.180 nan 0.000 0.588 216 G N 0.389 109.137 108.800 -0.087 0.000 2.498 216 G HA2 0.415 4.375 3.960 -0.000 0.000 0.181 216 G HA3 0.415 4.375 3.960 -0.000 0.000 0.181 216 G C -1.672 173.337 174.900 0.183 0.000 1.169 216 G CA 0.274 45.201 45.100 -0.288 0.000 0.992 216 G HN 0.891 nan 8.290 nan 0.000 0.490 220 c N 0.641 119.267 118.600 0.044 0.000 3.206 220 c HA 0.795 5.365 4.570 -0.000 0.000 0.206 220 c C -0.125 173.987 174.090 0.037 0.000 1.836 220 c CA -0.434 55.918 56.329 0.039 0.000 1.382 220 c CB -1.342 41.184 42.510 0.028 0.000 2.405 220 c HN 0.653 nan 8.230 nan 0.000 0.516 221 Q N -0.076 119.745 119.800 0.036 0.000 2.938 221 Q HA 0.087 4.427 4.340 -0.000 0.000 0.230 221 Q C -1.182 174.829 176.000 0.019 0.000 1.008 221 Q CA -0.629 55.188 55.803 0.023 0.000 0.925 221 Q CB 0.825 29.575 28.738 0.021 0.000 2.116 221 Q HN 0.458 nan 8.270 nan 0.000 0.515 222 K N 1.258 121.664 120.400 0.010 0.000 2.511 222 K HA -0.034 4.286 4.320 -0.000 0.000 0.280 222 K C -0.128 176.460 176.600 -0.021 0.000 1.008 222 K CA 1.372 57.661 56.287 0.004 0.000 1.050 222 K CB -0.019 32.481 32.500 0.001 0.000 0.889 222 K HN 0.716 nan 8.250 nan 0.000 0.484 223 N N 1.738 120.422 118.700 -0.026 0.000 2.753 223 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 223 N C -1.146 174.270 175.510 -0.155 0.000 1.097 223 N CA 0.667 53.672 53.050 -0.075 0.000 0.786 223 N CB -0.261 38.178 38.487 -0.080 0.000 1.137 223 N HN 0.460 nan 8.380 nan 0.000 0.566 224 K N 0.052 120.392 120.400 -0.100 0.000 2.842 224 K HA 0.283 4.603 4.320 -0.000 0.000 0.176 224 K C -2.497 174.134 176.600 0.052 0.000 1.080 224 K CA -1.226 54.993 56.287 -0.113 0.000 0.954 224 K CB 1.254 33.729 32.500 -0.042 0.000 1.203 224 K HN 0.168 nan 8.250 nan 0.000 0.611 225 P HA 0.080 nan 4.420 nan 0.000 0.274 225 P C 0.437 177.761 177.300 0.040 0.000 1.256 225 P CA -0.221 62.932 63.100 0.089 0.000 0.795 225 P CB 0.818 32.566 31.700 0.081 0.000 1.038 226 G N -0.245 108.549 108.800 -0.009 0.000 2.491 226 G HA2 0.381 4.340 3.960 -0.000 0.000 0.242 226 G HA3 0.381 4.340 3.960 -0.000 0.000 0.242 226 G C -0.486 174.031 174.900 -0.638 0.000 1.266 226 G CA -0.312 44.597 45.100 -0.318 0.000 0.844 226 G HN 0.337 nan 8.290 nan 0.000 0.571 227 V N 1.996 121.210 119.914 -1.166 0.000 2.513 227 V HA 0.491 4.611 4.120 -0.000 0.000 0.299 227 V C -0.992 174.300 176.094 -1.335 0.000 1.035 227 V CA -0.693 60.867 62.300 -1.232 0.000 0.889 227 V CB 1.177 31.896 31.823 -1.839 0.000 0.988 227 V HN 0.634 nan 8.190 nan 0.000 0.440 228 Y N 0.597 120.504 120.300 -0.655 0.000 2.425 228 Y HA 0.470 5.019 4.550 -0.002 0.000 0.344 228 Y C 0.744 176.385 175.900 -0.431 0.000 0.969 228 Y CA -0.852 56.873 58.100 -0.625 0.000 1.052 228 Y CB 1.952 39.741 38.460 -1.118 0.000 1.215 228 Y HN 0.571 nan 8.280 nan 0.000 0.451 229 T N 3.060 117.612 114.554 -0.004 0.000 2.902 229 T HA 0.025 4.374 4.350 -0.000 0.000 0.301 229 T C 0.144 175.004 174.700 0.267 0.000 1.012 229 T CA -0.339 61.834 62.100 0.121 0.000 1.151 229 T CB 0.156 69.070 68.868 0.077 0.000 0.946 229 T HN 0.391 nan 8.240 nan 0.000 0.542 230 K N 3.990 124.631 120.400 0.402 0.000 2.171 230 K HA 0.196 4.516 4.320 -0.000 0.000 0.274 230 K C 1.012 177.875 176.600 0.439 0.000 1.110 230 K CA -0.322 56.269 56.287 0.507 0.000 0.952 230 K CB -0.077 32.668 32.500 0.407 0.000 1.309 230 K HN 0.396 nan 8.250 nan 0.000 0.414 231 V N 3.206 123.360 119.914 0.400 0.000 2.469 231 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 231 V C 2.355 178.618 176.094 0.282 0.000 1.064 231 V CA 1.900 64.425 62.300 0.375 0.000 1.066 231 V CB -0.965 31.006 31.823 0.248 0.000 0.667 231 V HN 0.990 nan 8.190 nan 0.000 0.461 232 c N 0.469 119.165 118.600 0.160 0.000 2.410 232 c HA -0.116 4.454 4.570 -0.000 0.000 0.281 232 c C 2.236 176.334 174.090 0.013 0.000 1.318 232 c CA 0.779 57.150 56.329 0.070 0.000 1.776 232 c CB -1.668 40.853 42.510 0.019 0.000 1.942 232 c HN 0.580 nan 8.230 nan 0.000 0.508 233 N N -0.061 118.596 118.700 -0.073 0.000 2.515 233 N HA 0.049 4.789 4.740 -0.000 0.000 0.185 233 N C 0.685 175.890 175.510 -0.507 0.000 1.109 233 N CA 0.921 53.771 53.050 -0.335 0.000 0.903 233 N CB -0.357 37.804 38.487 -0.544 0.000 0.969 233 N HN 0.760 nan 8.380 nan 0.000 0.450 234 Y N -1.226 119.153 120.300 0.131 0.000 2.481 234 Y HA 0.260 4.812 4.550 0.003 0.000 0.247 234 Y C 1.797 177.854 175.900 0.262 0.000 1.151 234 Y CA -0.269 57.973 58.100 0.238 0.000 1.238 234 Y CB 0.221 38.843 38.460 0.269 0.000 1.179 234 Y HN -0.196 nan 8.280 nan 0.000 0.524 235 V N -0.907 119.145 119.914 0.229 0.000 2.407 235 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 235 V C 2.104 178.266 176.094 0.113 0.000 1.055 235 V CA 2.361 64.749 62.300 0.146 0.000 1.049 235 V CB -0.587 31.283 31.823 0.078 0.000 0.662 235 V HN 0.343 nan 8.190 nan 0.000 0.455 236 S N -1.341 114.432 115.700 0.122 0.000 2.368 236 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 236 S C 1.511 176.193 174.600 0.137 0.000 1.029 236 S CA 1.743 60.001 58.200 0.096 0.000 0.988 236 S CB -0.445 62.807 63.200 0.087 0.000 0.838 236 S HN 0.811 nan 8.310 nan 0.000 0.462 237 W N 2.350 123.687 121.300 0.062 0.000 2.358 237 W HA -0.042 4.617 4.660 -0.001 0.000 0.303 237 W C 1.621 178.140 176.519 0.001 0.000 1.208 237 W CA 0.936 58.318 57.345 0.061 0.000 1.274 237 W CB -0.498 29.073 29.460 0.185 0.000 1.138 237 W HN 0.189 nan 8.180 nan 0.000 0.515 238 I N 0.926 121.440 120.570 -0.093 0.000 2.179 238 I HA -0.349 3.821 4.170 -0.000 0.000 0.242 238 I C 2.452 178.306 176.117 -0.438 0.000 1.088 238 I CA 1.813 62.851 61.300 -0.437 0.000 1.357 238 I CB -0.645 37.276 38.000 -0.132 0.000 1.051 238 I HN -0.071 nan 8.210 nan 0.000 0.409 239 K N 0.393 120.656 120.400 -0.227 0.000 2.057 239 K HA -0.229 4.090 4.320 -0.000 0.000 0.207 239 K C 2.182 178.641 176.600 -0.235 0.000 1.049 239 K CA 1.512 57.676 56.287 -0.205 0.000 0.931 239 K CB -0.194 32.246 32.500 -0.101 0.000 0.714 239 K HN 0.396 nan 8.250 nan 0.000 0.440 240 Q N -0.187 119.488 119.800 -0.208 0.000 2.119 240 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 240 Q C 2.058 177.893 176.000 -0.276 0.000 0.972 240 Q CA 1.652 57.346 55.803 -0.181 0.000 0.847 240 Q CB -0.027 28.653 28.738 -0.096 0.000 0.903 240 Q HN 0.285 nan 8.270 nan 0.000 0.433 241 T N 1.069 115.336 114.554 -0.478 0.000 2.737 241 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 241 T C 1.797 176.152 174.700 -0.575 0.000 1.038 241 T CA 0.882 62.642 62.100 -0.567 0.000 1.144 241 T CB -0.113 68.180 68.868 -0.958 0.000 0.866 241 T HN 0.193 nan 8.240 nan 0.000 0.434 242 I N 1.242 121.363 120.570 -0.749 0.000 2.614 242 I HA -0.066 4.104 4.170 -0.000 0.000 0.258 242 I C 2.552 178.504 176.117 -0.275 0.000 1.189 242 I CA 0.528 61.362 61.300 -0.777 0.000 1.462 242 I CB -0.247 37.235 38.000 -0.863 0.000 1.092 242 I HN 0.172 nan 8.210 nan 0.000 0.442 243 A N -0.833 121.857 122.820 -0.217 0.000 2.206 243 A HA 0.013 4.333 4.320 -0.000 0.000 0.211 243 A C 1.995 179.550 177.584 -0.050 0.000 1.158 243 A CA 1.047 53.025 52.037 -0.097 0.000 0.761 243 A CB -0.121 18.824 19.000 -0.092 0.000 0.801 243 A HN 0.327 nan 8.150 nan 0.000 0.473 244 S N -0.548 115.118 115.700 -0.057 0.000 2.847 244 S HA 0.240 4.710 4.470 -0.000 0.000 0.254 244 S C 0.107 174.731 174.600 0.039 0.000 1.039 244 S CA -0.600 57.593 58.200 -0.013 0.000 1.113 244 S CB 0.117 63.297 63.200 -0.034 0.000 1.092 244 S HN 0.586 nan 8.310 nan 0.000 0.620 245 N N 0.000 118.764 118.700 0.107 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.188 53.050 0.230 0.000 0.885 245 N CB 0.000 38.682 38.487 0.325 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667