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 1sbw_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 0.000 176.121 176.117 0.007 0.000 1.063 16 I CA 0.000 61.307 61.300 0.012 0.000 1.566 16 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 17 V N 4.055 123.983 119.914 0.023 0.000 2.427 17 V HA 0.676 4.796 4.120 -0.000 0.000 0.286 17 V C 1.134 177.234 176.094 0.011 0.000 1.034 17 V CA 0.535 62.843 62.300 0.014 0.000 0.893 17 V CB 1.328 33.164 31.823 0.023 0.000 0.982 17 V HN 1.145 nan 8.190 nan 0.000 0.452 18 G N 3.585 112.384 108.800 -0.001 0.000 2.160 18 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.251 18 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.251 18 G C 0.473 175.382 174.900 0.015 0.000 1.008 18 G CA 0.281 45.377 45.100 -0.006 0.000 0.724 18 G HN 1.292 nan 8.290 nan 0.000 0.514 19 G N -0.795 108.014 108.800 0.015 0.000 2.702 19 G HA2 0.880 4.840 3.960 -0.000 0.000 0.254 19 G HA3 0.880 4.840 3.960 -0.000 0.000 0.254 19 G C -0.348 174.605 174.900 0.087 0.000 1.380 19 G CA -0.408 44.706 45.100 0.023 0.000 1.042 19 G HN 1.282 nan 8.290 nan 0.000 0.557 20 Y N -3.208 117.074 120.300 -0.030 0.000 2.609 20 Y HA 0.681 5.231 4.550 -0.000 0.000 0.342 20 Y C -0.165 175.710 175.900 -0.042 0.000 1.058 20 Y CA -1.426 56.656 58.100 -0.031 0.000 1.055 20 Y CB 0.593 39.037 38.460 -0.026 0.000 1.292 20 Y HN 0.402 nan 8.280 nan 0.000 0.476 21 T N 1.678 116.277 114.554 0.074 0.000 2.769 21 T HA 0.080 4.430 4.350 -0.000 0.000 0.293 21 T C 0.842 175.554 174.700 0.021 0.000 0.931 21 T CA -0.233 61.860 62.100 -0.011 0.000 1.139 21 T CB 0.175 69.065 68.868 0.036 0.000 0.881 21 T HN 0.917 nan 8.240 nan 0.000 0.532 22 c N 2.722 121.238 118.600 -0.139 0.000 2.413 22 c HA 0.306 4.876 4.570 -0.000 0.000 0.276 22 c C 1.716 175.818 174.090 0.021 0.000 1.248 22 c CA 0.483 56.760 56.329 -0.086 0.000 1.742 22 c CB -1.662 40.731 42.510 -0.195 0.000 2.017 22 c HN 1.256 nan 8.230 nan 0.000 0.481 23 G N -0.650 108.149 108.800 -0.003 0.000 2.906 23 G HA2 0.415 4.375 3.960 -0.000 0.000 0.686 23 G HA3 0.415 4.375 3.960 -0.000 0.000 0.686 23 G C -0.441 174.458 174.900 -0.000 0.000 1.170 23 G CA -0.486 44.624 45.100 0.017 0.000 0.775 23 G HN 1.093 nan 8.290 nan 0.000 0.630 24 A N 1.462 124.290 122.820 0.014 0.000 2.567 24 A HA 0.495 4.815 4.320 -0.000 0.000 0.240 24 A C 1.399 178.986 177.584 0.006 0.000 1.053 24 A CA 1.383 53.431 52.037 0.018 0.000 0.755 24 A CB -0.448 18.570 19.000 0.029 0.000 0.978 24 A HN 2.255 nan 8.150 nan 0.000 0.507 25 N N -0.067 118.633 118.700 -0.000 0.000 2.741 25 N HA -0.233 4.507 4.740 -0.000 0.000 0.251 25 N C 0.798 176.290 175.510 -0.030 0.000 1.112 25 N CA 1.482 54.525 53.050 -0.012 0.000 0.750 25 N CB -1.623 36.867 38.487 0.006 0.000 1.119 25 N HN 0.983 nan 8.380 nan 0.000 0.561 26 T N -4.520 110.007 114.554 -0.045 0.000 3.067 26 T HA 0.203 4.553 4.350 -0.000 0.000 0.257 26 T C 0.601 175.246 174.700 -0.092 0.000 1.105 26 T CA 0.553 62.630 62.100 -0.038 0.000 1.104 26 T CB 0.451 69.313 68.868 -0.011 0.000 0.925 26 T HN 0.038 nan 8.240 nan 0.000 0.498 27 V N 3.641 123.435 119.914 -0.201 0.000 2.320 27 V HA 0.305 4.425 4.120 -0.000 0.000 0.257 27 V C -1.642 174.147 176.094 -0.509 0.000 0.996 27 V CA -1.627 60.393 62.300 -0.466 0.000 0.928 27 V CB 1.156 32.679 31.823 -0.500 0.000 1.169 27 V HN 0.185 nan 8.190 nan 0.000 0.475 28 P HA -0.144 nan 4.420 nan 0.000 0.225 28 P C 0.960 178.212 177.300 -0.079 0.000 1.148 28 P CA 1.233 64.257 63.100 -0.127 0.000 0.779 28 P CB 0.080 31.782 31.700 0.003 0.000 0.780 29 Y N -1.466 118.860 120.300 0.043 0.000 2.482 29 Y HA 0.400 4.950 4.550 -0.000 0.000 0.270 29 Y C 1.186 177.124 175.900 0.063 0.000 1.152 29 Y CA -1.135 56.996 58.100 0.052 0.000 1.292 29 Y CB -1.292 37.195 38.460 0.044 0.000 1.070 29 Y HN -0.147 nan 8.280 nan 0.000 0.528 30 Q N 2.792 122.467 119.800 -0.208 0.000 2.313 30 Q HA 0.411 4.750 4.340 -0.000 0.000 0.266 30 Q C -0.442 175.642 176.000 0.140 0.000 0.989 30 Q CA -0.362 55.423 55.803 -0.030 0.000 0.890 30 Q CB 1.204 29.820 28.738 -0.204 0.000 1.200 30 Q HN 0.355 nan 8.270 nan 0.000 0.396 31 V N 0.821 120.856 119.914 0.202 0.000 2.960 31 V HA 0.845 4.964 4.120 -0.000 0.000 0.315 31 V C -0.746 175.501 176.094 0.254 0.000 1.087 31 V CA -0.709 61.707 62.300 0.194 0.000 0.982 31 V CB 2.070 33.952 31.823 0.099 0.000 1.039 31 V HN 0.730 nan 8.190 nan 0.000 0.437 32 S N 3.062 118.818 115.700 0.094 0.000 2.449 32 S HA 0.702 5.172 4.470 -0.000 0.000 0.310 32 S C -0.702 173.765 174.600 -0.222 0.000 1.096 32 S CA -0.747 57.444 58.200 -0.016 0.000 1.095 32 S CB 0.663 63.665 63.200 -0.330 0.000 1.007 32 S HN 0.799 nan 8.310 nan 0.000 0.474 33 L N 4.763 125.714 121.223 -0.454 0.000 2.276 33 L HA 0.505 4.845 4.340 -0.000 0.000 0.286 33 L C 0.352 176.765 176.870 -0.761 0.000 1.061 33 L CA -0.574 53.877 54.840 -0.648 0.000 0.807 33 L CB 1.053 42.528 42.059 -0.974 0.000 1.177 33 L HN 0.728 nan 8.230 nan 0.000 0.429 38 G N 1.212 109.902 108.800 -0.184 0.000 2.176 38 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.232 38 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.232 38 G C -0.286 174.695 174.900 0.135 0.000 0.986 38 G CA 0.749 45.846 45.100 -0.005 0.000 0.643 38 G HN 1.484 nan 8.290 nan 0.000 0.522 39 Y N -2.811 117.466 120.300 -0.039 0.000 2.687 39 Y HA 0.659 5.209 4.550 -0.000 0.000 0.338 39 Y C -0.580 175.326 175.900 0.011 0.000 1.189 39 Y CA -1.406 56.674 58.100 -0.033 0.000 1.097 39 Y CB 0.082 38.520 38.460 -0.036 0.000 1.342 39 Y HN 0.476 nan 8.280 nan 0.000 0.461 40 H N 2.646 121.684 119.070 -0.053 0.000 2.767 40 H HA 0.383 4.939 4.556 -0.000 0.000 0.316 40 H C -0.063 175.276 175.328 0.018 0.000 1.059 40 H CA 0.277 56.223 56.048 -0.170 0.000 1.461 40 H CB 0.600 30.224 29.762 -0.230 0.000 1.475 40 H HN 0.659 nan 8.280 nan 0.000 0.531 41 F N 1.076 120.626 119.950 -0.667 0.000 2.834 41 F HA 0.446 4.973 4.527 -0.000 0.000 0.332 41 F C -0.491 175.087 175.800 -0.369 0.000 1.056 41 F CA -0.683 57.108 58.000 -0.349 0.000 1.178 41 F CB 0.085 38.950 39.000 -0.225 0.000 1.037 41 F HN 0.452 nan 8.300 nan 0.000 0.580 42 c N 0.519 118.415 118.600 -1.173 0.000 3.312 42 c HA 0.753 5.323 4.570 -0.000 0.000 0.332 42 c C 0.604 174.407 174.090 -0.479 0.000 1.340 42 c CA -0.560 55.403 56.329 -0.610 0.000 1.265 42 c CB 1.157 43.373 42.510 -0.489 0.000 1.563 42 c HN 0.703 nan 8.230 nan 0.000 0.471 43 G N -0.130 108.626 108.800 -0.074 0.000 2.642 43 G HA2 0.858 4.818 3.960 -0.000 0.000 0.291 43 G HA3 0.858 4.818 3.960 -0.000 0.000 0.291 43 G C -0.296 174.615 174.900 0.018 0.000 1.345 43 G CA 0.123 45.286 45.100 0.106 0.000 1.043 43 G HN 1.488 nan 8.290 nan 0.000 0.528 44 G N -1.977 106.875 108.800 0.088 0.000 2.506 44 G HA2 0.518 4.478 3.960 -0.000 0.000 0.292 44 G HA3 0.518 4.478 3.960 -0.000 0.000 0.292 44 G C -1.425 173.557 174.900 0.136 0.000 1.425 44 G CA -0.280 44.866 45.100 0.076 0.000 0.788 44 G HN 0.905 nan 8.290 nan 0.000 0.490 45 S N -0.605 115.181 115.700 0.144 0.000 2.532 45 S HA 0.531 5.001 4.470 -0.000 0.000 0.299 45 S C -0.850 173.853 174.600 0.172 0.000 1.105 45 S CA -0.508 57.811 58.200 0.200 0.000 1.018 45 S CB 1.739 65.043 63.200 0.173 0.000 1.021 45 S HN 0.762 nan 8.310 nan 0.000 0.483 46 L N 4.879 126.221 121.223 0.198 0.000 2.315 46 L HA 0.447 4.787 4.340 -0.000 0.000 0.283 46 L C 0.636 177.594 176.870 0.148 0.000 1.089 46 L CA 0.147 55.086 54.840 0.165 0.000 0.833 46 L CB 0.108 42.263 42.059 0.159 0.000 1.170 46 L HN 0.822 nan 8.230 nan 0.000 0.442 47 I N 1.162 121.817 120.570 0.141 0.000 3.854 47 I HA 0.401 4.571 4.170 -0.000 0.000 0.312 47 I C -0.064 176.115 176.117 0.103 0.000 1.273 47 I CA -0.101 61.261 61.300 0.102 0.000 1.298 47 I CB -0.072 37.977 38.000 0.082 0.000 1.071 47 I HN 0.697 nan 8.210 nan 0.000 0.428 48 N N -0.401 118.386 118.700 0.145 0.000 3.179 48 N HA 0.090 4.830 4.740 -0.000 0.000 0.250 48 N C 0.414 176.010 175.510 0.142 0.000 1.507 48 N CA -0.106 53.026 53.050 0.137 0.000 0.883 48 N CB 0.649 39.223 38.487 0.145 0.000 1.435 48 N HN -0.087 nan 8.380 nan 0.000 0.532 49 S N -1.537 114.232 115.700 0.114 0.000 2.465 49 S HA -0.204 4.265 4.470 -0.000 0.000 0.241 49 S C 0.964 175.598 174.600 0.056 0.000 1.000 49 S CA 1.627 59.875 58.200 0.080 0.000 0.964 49 S CB -0.364 62.872 63.200 0.059 0.000 0.763 49 S HN 0.704 nan 8.310 nan 0.000 0.512 50 Q N -1.300 118.549 119.800 0.081 0.000 2.103 50 Q HA 0.329 4.669 4.340 -0.000 0.000 0.219 50 Q C -1.397 174.445 176.000 -0.263 0.000 0.784 50 Q CA -0.478 55.271 55.803 -0.090 0.000 1.014 50 Q CB 0.723 29.377 28.738 -0.141 0.000 1.183 50 Q HN 0.651 nan 8.270 nan 0.000 0.469 51 W N -0.071 121.237 121.300 0.013 0.000 2.883 51 W HA 0.607 5.267 4.660 -0.000 0.000 0.335 51 W C -0.961 175.573 176.519 0.024 0.000 1.083 51 W CA -0.678 56.673 57.345 0.011 0.000 1.233 51 W CB 1.664 31.122 29.460 -0.004 0.000 1.412 51 W HN -0.303 nan 8.180 nan 0.000 0.490 52 V N 3.372 123.443 119.914 0.262 0.000 2.680 52 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 52 V C -0.633 175.577 176.094 0.193 0.000 1.052 52 V CA -1.132 61.276 62.300 0.179 0.000 0.908 52 V CB 1.897 33.780 31.823 0.099 0.000 1.001 52 V HN 0.272 nan 8.190 nan 0.000 0.431 53 V N 3.218 123.223 119.914 0.152 0.000 2.435 53 V HA 0.757 4.877 4.120 -0.000 0.000 0.290 53 V C 0.120 176.270 176.094 0.093 0.000 1.030 53 V CA 0.140 62.520 62.300 0.134 0.000 0.881 53 V CB 1.673 33.568 31.823 0.121 0.000 0.983 53 V HN 0.976 nan 8.190 nan 0.000 0.445 54 S N 2.862 118.602 115.700 0.066 0.000 2.880 54 S HA 0.879 5.349 4.470 -0.000 0.000 0.308 54 S C -0.672 173.905 174.600 -0.038 0.000 1.195 54 S CA 0.087 58.293 58.200 0.010 0.000 0.866 54 S CB 1.729 64.919 63.200 -0.018 0.000 1.254 54 S HN 1.111 nan 8.310 nan 0.000 0.571 55 A N 0.638 123.383 122.820 -0.125 0.000 2.310 55 A HA 0.747 5.067 4.320 -0.000 0.000 0.299 55 A C 1.192 178.604 177.584 -0.287 0.000 1.147 55 A CA 0.154 52.058 52.037 -0.221 0.000 0.818 55 A CB 0.421 19.196 19.000 -0.376 0.000 1.096 55 A HN 1.344 nan 8.150 nan 0.000 0.495 56 A N 1.268 123.880 122.820 -0.347 0.000 1.940 56 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 56 A C 1.773 179.087 177.584 -0.449 0.000 1.176 56 A CA 1.877 53.600 52.037 -0.524 0.000 0.631 56 A CB -1.077 17.250 19.000 -1.121 0.000 0.814 56 A HN 1.100 nan 8.150 nan 0.000 0.446 57 H N -2.064 116.813 119.070 -0.322 0.000 2.545 57 H HA -0.036 4.520 4.556 -0.000 0.000 0.282 57 H C 1.454 176.826 175.328 0.072 0.000 1.020 57 H CA 1.256 57.288 56.048 -0.026 0.000 1.243 57 H CB -0.671 29.152 29.762 0.103 0.000 1.377 57 H HN 0.418 nan 8.280 nan 0.000 0.581 58 c N 0.855 119.332 118.600 -0.205 0.000 2.626 58 c HA 0.059 4.628 4.570 -0.000 0.000 0.266 58 c C 0.914 175.084 174.090 0.133 0.000 1.317 58 c CA -0.666 55.672 56.329 0.015 0.000 1.716 58 c CB -2.055 40.414 42.510 -0.068 0.000 1.819 58 c HN 0.547 nan 8.230 nan 0.000 0.578 59 Y N 3.914 124.209 120.300 -0.008 0.000 2.712 59 Y HA 0.310 4.860 4.550 -0.000 0.000 0.333 59 Y C 0.455 176.345 175.900 -0.017 0.000 1.225 59 Y CA 0.654 58.756 58.100 0.003 0.000 1.499 59 Y CB 0.038 38.489 38.460 -0.016 0.000 1.288 59 Y HN 0.510 nan 8.280 nan 0.000 0.575 60 K N 2.311 122.012 120.400 -1.166 0.000 2.685 60 K HA 0.526 4.846 4.320 -0.000 0.000 0.290 60 K C -1.476 174.632 176.600 -0.821 0.000 1.018 60 K CA -0.678 55.062 56.287 -0.912 0.000 0.860 60 K CB 0.440 32.594 32.500 -0.576 0.000 1.498 60 K HN 0.557 nan 8.250 nan 0.000 0.390 61 S N -0.318 115.088 115.700 -0.490 0.000 2.652 61 S HA 0.602 5.071 4.470 -0.000 0.000 0.270 61 S C 0.876 175.347 174.600 -0.216 0.000 1.243 61 S CA 0.033 58.069 58.200 -0.273 0.000 0.999 61 S CB 0.835 63.954 63.200 -0.134 0.000 0.973 61 S HN 1.782 nan 8.310 nan 0.000 0.544 62 G N 0.591 109.307 108.800 -0.140 0.000 2.272 62 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.280 62 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.280 62 G C -0.229 174.600 174.900 -0.119 0.000 1.067 62 G CA -0.007 45.023 45.100 -0.117 0.000 0.902 62 G HN 0.788 nan 8.290 nan 0.000 0.500 63 I N 0.178 120.690 120.570 -0.096 0.000 2.371 63 I HA 0.293 4.462 4.170 -0.000 0.000 0.290 63 I C 0.651 176.730 176.117 -0.064 0.000 1.028 63 I CA -0.220 61.054 61.300 -0.043 0.000 1.345 63 I CB 1.533 39.532 38.000 -0.003 0.000 1.407 63 I HN 0.303 nan 8.210 nan 0.000 0.501 64 Q N 6.032 125.779 119.800 -0.088 0.000 2.322 64 Q HA 0.448 4.788 4.340 -0.000 0.000 0.265 64 Q C -1.486 174.421 176.000 -0.154 0.000 0.985 64 Q CA -0.711 55.019 55.803 -0.122 0.000 0.849 64 Q CB 2.012 30.649 28.738 -0.169 0.000 1.274 64 Q HN 0.477 nan 8.270 nan 0.000 0.449 65 V N 4.979 124.827 119.914 -0.110 0.000 2.432 65 V HA 0.401 4.521 4.120 -0.000 0.000 0.275 65 V C -0.103 175.941 176.094 -0.083 0.000 1.043 65 V CA -0.341 61.899 62.300 -0.099 0.000 0.925 65 V CB 1.199 32.993 31.823 -0.049 0.000 0.985 65 V HN 0.728 nan 8.190 nan 0.000 0.466 66 R N 4.922 125.354 120.500 -0.114 0.000 2.288 66 R HA 0.624 4.964 4.340 -0.000 0.000 0.326 66 R C -1.277 175.058 176.300 0.059 0.000 0.959 66 R CA -0.635 55.438 56.100 -0.045 0.000 0.834 66 R CB 1.292 31.421 30.300 -0.285 0.000 1.157 66 R HN 0.471 nan 8.270 nan 0.000 0.470 70 E N 0.279 120.588 120.200 0.182 0.000 2.313 70 E HA 0.431 4.781 4.350 -0.000 0.000 0.272 70 E C 0.035 176.838 176.600 0.338 0.000 1.038 70 E CA -0.242 56.285 56.400 0.210 0.000 0.863 70 E CB 2.604 32.358 29.700 0.090 0.000 1.060 70 E HN 0.197 nan 8.360 nan 0.000 0.402 71 D N 0.401 120.969 120.400 0.280 0.000 3.045 71 D HA -0.061 4.579 4.640 -0.000 0.000 0.196 71 D C -0.194 176.314 176.300 0.345 0.000 1.520 71 D CA -0.123 54.055 54.000 0.295 0.000 1.466 71 D CB 0.204 41.090 40.800 0.142 0.000 1.152 71 D HN 0.243 nan 8.370 nan 0.000 0.254 72 N N 1.293 120.099 118.700 0.178 0.000 2.401 72 N HA 0.085 4.825 4.740 -0.000 0.000 0.255 72 N C 1.209 176.731 175.510 0.020 0.000 1.110 72 N CA -0.058 53.066 53.050 0.122 0.000 0.949 72 N CB 0.541 39.075 38.487 0.077 0.000 1.110 72 N HN 0.451 nan 8.380 nan 0.000 0.490 73 I N 0.429 120.927 120.570 -0.120 0.000 3.176 73 I HA 0.025 4.195 4.170 -0.000 0.000 0.275 73 I C 0.560 176.585 176.117 -0.153 0.000 1.298 73 I CA 0.579 61.693 61.300 -0.310 0.000 1.445 73 I CB -0.070 37.484 38.000 -0.744 0.000 1.075 73 I HN 0.217 nan 8.210 nan 0.000 0.482 74 N N 0.898 119.559 118.700 -0.065 0.000 2.254 74 N HA 0.229 4.969 4.740 -0.000 0.000 0.190 74 N C -0.114 175.402 175.510 0.009 0.000 1.107 74 N CA 0.327 53.364 53.050 -0.023 0.000 0.869 74 N CB 1.670 40.154 38.487 -0.005 0.000 0.983 74 N HN 0.201 nan 8.380 nan 0.000 0.487 75 V N 1.195 121.121 119.914 0.019 0.000 2.709 75 V HA 0.309 4.429 4.120 -0.000 0.000 0.308 75 V C -0.038 176.080 176.094 0.040 0.000 1.062 75 V CA -0.873 61.445 62.300 0.030 0.000 0.901 75 V CB 2.887 34.727 31.823 0.028 0.000 1.003 75 V HN -0.288 nan 8.190 nan 0.000 0.425 76 V N 4.213 124.147 119.914 0.033 0.000 2.405 76 V HA 0.236 4.356 4.120 -0.000 0.000 0.264 76 V C 0.835 176.928 176.094 -0.001 0.000 1.048 76 V CA 0.247 62.554 62.300 0.011 0.000 0.966 76 V CB 0.671 32.482 31.823 -0.021 0.000 1.015 76 V HN 1.051 nan 8.190 nan 0.000 0.477 77 E N 3.451 123.652 120.200 0.002 0.000 2.511 77 E HA 0.443 4.793 4.350 -0.000 0.000 0.209 77 E C 0.834 177.429 176.600 -0.008 0.000 0.986 77 E CA 0.395 56.797 56.400 0.004 0.000 0.974 77 E CB 1.154 30.867 29.700 0.021 0.000 1.030 77 E HN 0.909 nan 8.360 nan 0.000 0.490 78 G N 1.512 110.297 108.800 -0.025 0.000 2.640 78 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 78 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 78 G C -0.109 174.777 174.900 -0.023 0.000 1.229 78 G CA -0.431 44.649 45.100 -0.033 0.000 0.796 78 G HN 0.038 nan 8.290 nan 0.000 0.654 79 N N -1.472 117.208 118.700 -0.033 0.000 2.980 79 N HA -0.139 4.600 4.740 -0.000 0.000 0.213 79 N C 0.428 175.928 175.510 -0.018 0.000 0.892 79 N CA 2.014 55.054 53.050 -0.017 0.000 1.025 79 N CB -0.857 37.634 38.487 0.006 0.000 1.030 79 N HN 0.928 nan 8.380 nan 0.000 0.585 80 E N 1.182 121.350 120.200 -0.054 0.000 2.366 80 E HA 0.368 4.718 4.350 -0.000 0.000 0.266 80 E C 0.083 176.606 176.600 -0.127 0.000 1.051 80 E CA 0.352 56.719 56.400 -0.055 0.000 0.884 80 E CB 0.689 30.310 29.700 -0.131 0.000 1.006 80 E HN 0.119 nan 8.360 nan 0.000 0.417 81 Q N 1.799 121.600 119.800 0.002 0.000 2.275 81 Q HA 0.350 4.690 4.340 -0.000 0.000 0.266 81 Q C -1.317 174.837 176.000 0.256 0.000 1.002 81 Q CA -0.610 55.200 55.803 0.013 0.000 0.761 81 Q CB 1.281 30.040 28.738 0.034 0.000 1.255 81 Q HN 0.368 nan 8.270 nan 0.000 0.446 82 F N 3.459 123.390 119.950 -0.032 0.000 2.404 82 F HA 0.552 5.079 4.527 -0.000 0.000 0.354 82 F C 0.066 175.842 175.800 -0.040 0.000 1.122 82 F CA -1.230 56.745 58.000 -0.041 0.000 1.080 82 F CB 0.664 39.637 39.000 -0.044 0.000 1.131 82 F HN 0.345 nan 8.300 nan 0.000 0.471 83 I N 1.994 122.640 120.570 0.127 0.000 2.533 83 I HA 0.253 4.422 4.170 -0.000 0.000 0.290 83 I C -0.061 176.054 176.117 -0.004 0.000 1.056 83 I CA -0.618 60.708 61.300 0.044 0.000 1.057 83 I CB 2.181 40.191 38.000 0.017 0.000 1.240 83 I HN 0.308 nan 8.210 nan 0.000 0.423 84 S N 3.587 119.277 115.700 -0.016 0.000 2.576 84 S HA 0.432 4.902 4.470 -0.000 0.000 0.276 84 S C 0.336 174.902 174.600 -0.058 0.000 1.339 84 S CA -0.637 57.540 58.200 -0.039 0.000 1.039 84 S CB 1.181 64.360 63.200 -0.034 0.000 0.902 84 S HN 0.688 nan 8.310 nan 0.000 0.516 85 A N 1.973 124.756 122.820 -0.062 0.000 2.409 85 A HA 0.361 4.681 4.320 -0.000 0.000 0.262 85 A C 1.296 178.835 177.584 -0.075 0.000 1.113 85 A CA -0.368 51.625 52.037 -0.074 0.000 0.790 85 A CB 0.329 19.299 19.000 -0.051 0.000 1.046 85 A HN 0.775 nan 8.150 nan 0.000 0.496 86 S N 1.478 117.112 115.700 -0.111 0.000 2.388 86 S HA 0.054 4.524 4.470 -0.000 0.000 0.223 86 S C 0.718 175.277 174.600 -0.069 0.000 1.034 86 S CA 1.346 59.487 58.200 -0.099 0.000 0.963 86 S CB -0.292 62.820 63.200 -0.147 0.000 0.827 86 S HN 0.859 nan 8.310 nan 0.000 0.481 87 K N -0.252 120.100 120.400 -0.079 0.000 2.562 87 K HA 0.526 4.846 4.320 -0.000 0.000 0.267 87 K C -1.769 174.853 176.600 0.038 0.000 0.938 87 K CA -0.740 55.544 56.287 -0.005 0.000 0.840 87 K CB 1.499 34.001 32.500 0.004 0.000 1.390 87 K HN -0.046 nan 8.250 nan 0.000 0.428 88 S N 2.436 118.216 115.700 0.133 0.000 2.552 88 S HA 0.473 4.943 4.470 -0.000 0.000 0.314 88 S C -0.373 174.339 174.600 0.187 0.000 1.099 88 S CA -0.788 57.534 58.200 0.203 0.000 1.070 88 S CB 0.409 63.812 63.200 0.339 0.000 0.998 88 S HN 0.482 nan 8.310 nan 0.000 0.474 89 I N 3.412 124.100 120.570 0.197 0.000 2.337 89 I HA 0.283 4.453 4.170 -0.000 0.000 0.285 89 I C -0.353 175.890 176.117 0.210 0.000 1.041 89 I CA -0.688 60.723 61.300 0.184 0.000 1.199 89 I CB 1.003 39.133 38.000 0.216 0.000 1.370 89 I HN 0.248 nan 8.210 nan 0.000 0.470 90 V N 5.472 125.433 119.914 0.078 0.000 2.649 90 V HA 0.045 4.165 4.120 -0.000 0.000 0.292 90 V C 0.760 176.923 176.094 0.115 0.000 1.055 90 V CA -0.401 61.920 62.300 0.034 0.000 1.023 90 V CB 0.958 32.702 31.823 -0.132 0.000 0.992 90 V HN 0.586 nan 8.190 nan 0.000 0.480 91 H N 6.798 125.834 119.070 -0.056 0.000 3.034 91 H HA 0.024 4.580 4.556 -0.000 0.000 0.324 91 H C -1.697 173.595 175.328 -0.061 0.000 1.015 91 H CA -1.028 54.869 56.048 -0.252 0.000 1.429 91 H CB 1.507 30.918 29.762 -0.586 0.000 1.429 91 H HN 0.409 nan 8.280 nan 0.000 0.585 92 P HA -0.112 nan 4.420 nan 0.000 0.217 92 P C 0.783 178.136 177.300 0.088 0.000 1.148 92 P CA 1.365 64.446 63.100 -0.032 0.000 0.828 92 P CB 0.351 32.002 31.700 -0.081 0.000 0.783 93 S N -2.618 113.241 115.700 0.266 0.000 2.614 93 S HA 0.072 4.541 4.470 -0.000 0.000 0.230 93 S C 0.187 174.880 174.600 0.155 0.000 0.952 93 S CA -0.522 57.802 58.200 0.206 0.000 0.949 93 S CB -0.897 62.420 63.200 0.195 0.000 0.786 93 S HN 0.132 nan 8.310 nan 0.000 0.478 94 Y N 3.928 124.265 120.300 0.062 0.000 2.632 94 Y HA 0.221 4.770 4.550 -0.000 0.000 0.329 94 Y C 0.100 175.988 175.900 -0.019 0.000 1.174 94 Y CA -0.616 57.476 58.100 -0.014 0.000 1.469 94 Y CB 0.126 38.582 38.460 -0.007 0.000 1.242 94 Y HN 0.052 nan 8.280 nan 0.000 0.540 95 N N 3.816 122.150 118.700 -0.611 0.000 2.476 95 N HA 0.070 4.809 4.740 -0.000 0.000 0.257 95 N C 0.278 175.255 175.510 -0.889 0.000 0.970 95 N CA 0.256 52.948 53.050 -0.597 0.000 0.938 95 N CB 1.374 39.688 38.487 -0.289 0.000 1.144 95 N HN 0.777 nan 8.380 nan 0.000 0.500 96 S N 3.080 118.252 115.700 -0.879 0.000 2.507 96 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 96 S C 1.045 175.468 174.600 -0.295 0.000 0.988 96 S CA 0.524 58.392 58.200 -0.554 0.000 0.944 96 S CB 0.044 63.100 63.200 -0.239 0.000 0.762 96 S HN 0.516 nan 8.310 nan 0.000 0.526 97 N N 2.023 120.553 118.700 -0.283 0.000 2.278 97 N HA -0.009 4.731 4.740 -0.000 0.000 0.181 97 N C 1.975 177.325 175.510 -0.267 0.000 1.023 97 N CA 1.967 54.882 53.050 -0.225 0.000 0.862 97 N CB -0.862 37.520 38.487 -0.175 0.000 1.003 97 N HN 0.778 nan 8.380 nan 0.000 0.431 98 T N -1.403 112.992 114.554 -0.264 0.000 3.057 98 T HA 0.243 4.593 4.350 -0.000 0.000 0.254 98 T C 1.067 175.582 174.700 -0.307 0.000 1.094 98 T CA 0.016 61.956 62.100 -0.268 0.000 1.088 98 T CB 0.048 68.812 68.868 -0.173 0.000 0.934 98 T HN 0.174 nan 8.240 nan 0.000 0.497 99 L N -0.048 121.022 121.223 -0.254 0.000 4.496 99 L HA -0.165 4.175 4.340 -0.000 0.000 0.419 99 L C 0.156 177.053 176.870 0.045 0.000 1.139 99 L CA 0.149 54.935 54.840 -0.090 0.000 0.975 99 L CB -2.429 39.467 42.059 -0.272 0.000 2.099 99 L HN 0.376 nan 8.230 nan 0.000 0.818 100 N N 1.559 120.247 118.700 -0.020 0.000 2.518 100 N HA 0.199 4.938 4.740 -0.000 0.000 0.266 100 N C 0.594 176.144 175.510 0.067 0.000 1.196 100 N CA 0.938 54.007 53.050 0.032 0.000 0.947 100 N CB 0.276 38.754 38.487 -0.014 0.000 1.098 100 N HN 0.275 nan 8.380 nan 0.000 0.450 101 N N 0.290 119.019 118.700 0.048 0.000 2.758 101 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 101 N C -1.571 173.893 175.510 -0.077 0.000 1.076 101 N CA 0.421 53.394 53.050 -0.129 0.000 0.696 101 N CB -0.918 37.396 38.487 -0.288 0.000 0.979 101 N HN 0.579 nan 8.380 nan 0.000 0.550 102 D N 1.352 121.753 120.400 0.002 0.000 2.551 102 D HA 0.395 5.034 4.640 -0.000 0.000 0.223 102 D C -0.476 175.711 176.300 -0.188 0.000 1.144 102 D CA 0.148 54.139 54.000 -0.015 0.000 1.025 102 D CB 0.068 40.973 40.800 0.175 0.000 1.085 102 D HN 0.450 nan 8.370 nan 0.000 0.506 103 I N 2.227 122.622 120.570 -0.292 0.000 2.775 103 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 103 I C -1.887 174.173 176.117 -0.094 0.000 1.287 103 I CA -0.869 60.291 61.300 -0.234 0.000 1.029 103 I CB 1.736 39.474 38.000 -0.437 0.000 1.282 103 I HN 0.163 nan 8.210 nan 0.000 0.426 104 M N 7.846 127.462 119.600 0.027 0.000 2.433 104 M HA 0.566 5.046 4.480 -0.000 0.000 0.290 104 M C -2.272 174.152 176.300 0.207 0.000 1.173 104 M CA -0.619 54.761 55.300 0.134 0.000 0.905 104 M CB 2.294 34.928 32.600 0.057 0.000 1.692 104 M HN 0.532 nan 8.290 nan 0.000 0.462 105 L N 5.055 126.445 121.223 0.278 0.000 2.329 105 L HA 0.636 4.976 4.340 -0.000 0.000 0.279 105 L C -1.081 175.979 176.870 0.317 0.000 1.014 105 L CA -0.723 54.301 54.840 0.307 0.000 0.814 105 L CB 2.050 44.273 42.059 0.274 0.000 1.257 105 L HN 0.693 nan 8.230 nan 0.000 0.424 106 I N 3.186 123.922 120.570 0.277 0.000 2.418 106 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 106 I C -0.268 175.780 176.117 -0.115 0.000 1.008 106 I CA -0.611 60.748 61.300 0.099 0.000 1.104 106 I CB 2.011 40.041 38.000 0.050 0.000 1.264 106 I HN 0.511 nan 8.210 nan 0.000 0.438 107 K N 7.120 127.254 120.400 -0.444 0.000 2.201 107 K HA 0.543 4.863 4.320 -0.000 0.000 0.278 107 K C -0.866 175.435 176.600 -0.498 0.000 1.027 107 K CA -0.557 55.133 56.287 -0.995 0.000 0.909 107 K CB 1.002 32.747 32.500 -1.258 0.000 1.062 107 K HN 0.560 nan 8.250 nan 0.000 0.465 108 L N 4.509 125.468 121.223 -0.441 0.000 2.395 108 L HA 0.154 4.494 4.340 -0.000 0.000 0.269 108 L C 1.610 178.356 176.870 -0.206 0.000 1.133 108 L CA -0.148 54.551 54.840 -0.235 0.000 0.812 108 L CB 0.936 42.899 42.059 -0.160 0.000 1.125 108 L HN 0.786 nan 8.230 nan 0.000 0.452 109 K N 0.805 121.127 120.400 -0.130 0.000 2.147 109 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 109 K C 0.176 176.727 176.600 -0.082 0.000 1.049 109 K CA 0.850 57.078 56.287 -0.098 0.000 0.936 109 K CB 0.286 32.748 32.500 -0.064 0.000 0.722 109 K HN 0.628 nan 8.250 nan 0.000 0.446 110 S N -0.776 114.881 115.700 -0.071 0.000 2.570 110 S HA 0.554 5.024 4.470 -0.000 0.000 0.286 110 S C -1.275 173.295 174.600 -0.050 0.000 1.099 110 S CA -0.928 57.242 58.200 -0.050 0.000 0.913 110 S CB 1.913 65.096 63.200 -0.029 0.000 1.085 110 S HN 0.336 nan 8.310 nan 0.000 0.480 111 A N 1.516 124.315 122.820 -0.035 0.000 2.462 111 A HA 0.670 4.989 4.320 -0.000 0.000 0.243 111 A C 0.527 178.108 177.584 -0.005 0.000 1.076 111 A CA -0.161 51.864 52.037 -0.020 0.000 0.773 111 A CB -0.181 18.818 19.000 -0.002 0.000 1.010 111 A HN 1.063 nan 8.150 nan 0.000 0.493 112 A N 1.816 124.640 122.820 0.007 0.000 2.332 112 A HA 0.552 4.872 4.320 -0.000 0.000 0.258 112 A C 0.578 178.174 177.584 0.021 0.000 1.087 112 A CA -0.218 51.830 52.037 0.018 0.000 0.802 112 A CB 0.098 19.118 19.000 0.033 0.000 1.042 112 A HN 0.928 nan 8.150 nan 0.000 0.489 113 S N 1.249 116.960 115.700 0.019 0.000 2.411 113 S HA 0.414 4.883 4.470 -0.000 0.000 0.294 113 S C -0.090 174.526 174.600 0.026 0.000 1.115 113 S CA -0.267 57.944 58.200 0.017 0.000 1.071 113 S CB -0.171 63.034 63.200 0.008 0.000 0.967 113 S HN 0.475 nan 8.310 nan 0.000 0.488 114 L N 4.007 125.248 121.223 0.030 0.000 2.399 114 L HA 0.504 4.844 4.340 -0.000 0.000 0.266 114 L C 0.649 177.538 176.870 0.031 0.000 1.114 114 L CA -0.327 54.536 54.840 0.038 0.000 0.804 114 L CB 0.871 42.957 42.059 0.045 0.000 1.146 114 L HN 0.840 nan 8.230 nan 0.000 0.451 115 N N -1.076 117.645 118.700 0.034 0.000 3.094 115 N HA 0.021 4.761 4.740 -0.000 0.000 0.261 115 N C 0.228 175.757 175.510 0.033 0.000 1.458 115 N CA 0.069 53.136 53.050 0.028 0.000 1.205 115 N CB 0.027 38.527 38.487 0.021 0.000 2.851 115 N HN 0.363 nan 8.380 nan 0.000 0.910 116 S N -1.506 114.211 115.700 0.029 0.000 2.620 116 S HA 0.290 4.760 4.470 -0.000 0.000 0.234 116 S C 1.477 176.095 174.600 0.030 0.000 1.064 116 S CA -0.191 58.027 58.200 0.030 0.000 0.920 116 S CB -0.062 63.152 63.200 0.023 0.000 0.826 116 S HN 0.297 nan 8.310 nan 0.000 0.557 117 R N 1.272 121.787 120.500 0.024 0.000 2.189 117 R HA 0.285 4.625 4.340 -0.000 0.000 0.223 117 R C -0.066 176.250 176.300 0.027 0.000 1.092 117 R CA 0.357 56.470 56.100 0.022 0.000 0.989 117 R CB -0.810 29.502 30.300 0.019 0.000 0.876 117 R HN 0.399 nan 8.270 nan 0.000 0.457 118 V N 0.193 120.129 119.914 0.037 0.000 2.623 118 V HA 0.718 4.838 4.120 -0.000 0.000 0.304 118 V C -0.567 175.566 176.094 0.065 0.000 1.054 118 V CA -0.873 61.457 62.300 0.050 0.000 0.882 118 V CB 1.815 33.669 31.823 0.050 0.000 1.002 118 V HN 0.265 nan 8.190 nan 0.000 0.424 119 A N 3.303 126.178 122.820 0.092 0.000 2.606 119 A HA 0.924 5.244 4.320 -0.000 0.000 0.293 119 A C -0.336 177.345 177.584 0.160 0.000 1.082 119 A CA -0.262 51.842 52.037 0.111 0.000 0.685 119 A CB 2.004 21.071 19.000 0.111 0.000 1.284 119 A HN 1.080 nan 8.150 nan 0.000 0.408 120 S N 0.058 115.836 115.700 0.131 0.000 2.646 120 S HA 0.738 5.208 4.470 -0.000 0.000 0.276 120 S C -0.238 174.416 174.600 0.089 0.000 1.222 120 S CA -0.383 57.893 58.200 0.128 0.000 1.014 120 S CB 1.138 64.393 63.200 0.092 0.000 0.991 120 S HN 1.365 nan 8.310 nan 0.000 0.533 121 I N 1.082 121.660 120.570 0.012 0.000 2.525 121 I HA 0.494 4.664 4.170 -0.000 0.000 0.301 121 I C -0.131 175.933 176.117 -0.088 0.000 0.992 121 I CA -0.195 61.011 61.300 -0.157 0.000 1.162 121 I CB 1.949 39.630 38.000 -0.530 0.000 1.332 121 I HN 0.797 nan 8.210 nan 0.000 0.458 122 S N 6.283 121.930 115.700 -0.088 0.000 2.584 122 S HA 0.517 4.986 4.470 -0.000 0.000 0.273 122 S C -0.174 174.398 174.600 -0.047 0.000 1.311 122 S CA -0.603 57.568 58.200 -0.049 0.000 1.034 122 S CB 0.582 63.760 63.200 -0.037 0.000 0.939 122 S HN 0.473 nan 8.310 nan 0.000 0.513 123 L N 3.872 125.083 121.223 -0.021 0.000 2.418 123 L HA 0.375 4.715 4.340 -0.000 0.000 0.265 123 L C -1.800 175.067 176.870 -0.006 0.000 1.143 123 L CA -1.922 52.916 54.840 -0.003 0.000 0.809 123 L CB 0.377 42.442 42.059 0.010 0.000 1.124 123 L HN 0.394 nan 8.230 nan 0.000 0.456 124 P HA 0.152 nan 4.420 nan 0.000 0.277 124 P C -0.705 176.594 177.300 -0.001 0.000 1.240 124 P CA -0.357 62.740 63.100 -0.005 0.000 0.798 124 P CB 1.008 32.706 31.700 -0.003 0.000 0.979 128 c N 1.891 120.465 118.600 -0.044 0.000 2.656 128 c HA 0.817 5.387 4.570 -0.000 0.000 0.391 128 c C 1.430 175.460 174.090 -0.101 0.000 1.300 128 c CA 0.200 56.488 56.329 -0.070 0.000 2.302 128 c CB -0.114 42.358 42.510 -0.064 0.000 2.655 128 c HN 1.117 nan 8.230 nan 0.000 0.656 129 A N 2.543 125.266 122.820 -0.162 0.000 2.316 129 A HA 0.598 4.918 4.320 -0.000 0.000 0.284 129 A C 0.364 177.842 177.584 -0.178 0.000 1.115 129 A CA -0.118 51.814 52.037 -0.175 0.000 0.812 129 A CB 0.313 19.173 19.000 -0.233 0.000 1.064 129 A HN 0.905 nan 8.150 nan 0.000 0.489 133 G N 0.401 109.159 108.800 -0.070 0.000 2.217 133 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.246 133 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.246 133 G C 0.536 175.398 174.900 -0.064 0.000 0.990 133 G CA 0.668 45.732 45.100 -0.060 0.000 0.627 133 G HN 1.733 nan 8.290 nan 0.000 0.522 134 T N 1.552 116.058 114.554 -0.081 0.000 2.888 134 T HA 0.429 4.779 4.350 -0.000 0.000 0.301 134 T C 0.352 175.008 174.700 -0.072 0.000 1.001 134 T CA 0.506 62.559 62.100 -0.078 0.000 1.147 134 T CB 1.438 70.243 68.868 -0.105 0.000 0.931 134 T HN 0.416 nan 8.240 nan 0.000 0.541 135 Q N 1.708 121.480 119.800 -0.046 0.000 2.286 135 Q HA 0.429 4.769 4.340 -0.000 0.000 0.257 135 Q C -0.964 175.021 176.000 -0.024 0.000 0.941 135 Q CA -0.090 55.697 55.803 -0.027 0.000 0.912 135 Q CB 0.407 29.145 28.738 -0.000 0.000 1.192 135 Q HN 0.811 nan 8.270 nan 0.000 0.410 136 c N 2.511 121.100 118.600 -0.018 0.000 2.971 136 c HA 0.679 5.249 4.570 -0.000 0.000 0.310 136 c C -1.163 172.938 174.090 0.018 0.000 1.285 136 c CA -1.058 55.262 56.329 -0.015 0.000 1.593 136 c CB 1.248 43.730 42.510 -0.048 0.000 2.076 136 c HN 0.831 nan 8.230 nan 0.000 0.472 137 L N 2.173 123.414 121.223 0.029 0.000 2.305 137 L HA 0.739 5.078 4.340 -0.000 0.000 0.284 137 L C -0.866 176.021 176.870 0.028 0.000 1.013 137 L CA -0.011 54.860 54.840 0.051 0.000 0.819 137 L CB 0.455 42.566 42.059 0.087 0.000 1.227 137 L HN 0.586 nan 8.230 nan 0.000 0.417 138 I N 4.167 124.739 120.570 0.003 0.000 2.474 138 I HA 0.630 4.800 4.170 -0.000 0.000 0.294 138 I C -0.330 175.758 176.117 -0.048 0.000 1.005 138 I CA -0.344 60.951 61.300 -0.008 0.000 1.113 138 I CB 2.004 40.000 38.000 -0.006 0.000 1.289 138 I HN 0.735 nan 8.210 nan 0.000 0.436 139 S N 3.207 118.872 115.700 -0.058 0.000 2.588 139 S HA 1.008 5.478 4.470 -0.000 0.000 0.275 139 S C -0.518 173.970 174.600 -0.187 0.000 1.130 139 S CA -0.766 57.328 58.200 -0.177 0.000 0.855 139 S CB 2.482 65.538 63.200 -0.241 0.000 1.116 139 S HN 1.112 nan 8.310 nan 0.000 0.472 140 G N -0.271 108.328 108.800 -0.335 0.000 2.322 140 G HA2 0.403 4.363 3.960 -0.000 0.000 0.295 140 G HA3 0.403 4.363 3.960 -0.000 0.000 0.295 140 G C -1.497 173.174 174.900 -0.381 0.000 1.369 140 G CA -0.798 44.130 45.100 -0.288 0.000 0.821 140 G HN 0.639 nan 8.290 nan 0.000 0.536 141 W N 1.220 122.463 121.300 -0.096 0.000 3.067 141 W HA 0.403 5.063 4.660 -0.000 0.000 0.417 141 W C 1.013 177.533 176.519 0.002 0.000 1.029 141 W CA -0.156 57.083 57.345 -0.177 0.000 1.992 141 W CB 0.917 30.043 29.460 -0.558 0.000 1.122 141 W HN 0.803 nan 8.180 nan 0.000 0.681 142 G N 1.148 110.110 108.800 0.270 0.000 2.621 142 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.271 142 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.271 142 G C 0.062 175.129 174.900 0.278 0.000 1.236 142 G CA -0.423 44.885 45.100 0.347 0.000 0.958 142 G HN -0.043 nan 8.290 nan 0.000 0.512 143 N N -0.712 118.123 118.700 0.226 0.000 2.293 143 N HA -0.037 4.703 4.740 -0.000 0.000 0.253 143 N C 1.502 176.990 175.510 -0.036 0.000 1.248 143 N CA 0.843 53.835 53.050 -0.096 0.000 0.845 143 N CB 0.845 39.246 38.487 -0.142 0.000 1.073 143 N HN 0.480 nan 8.380 nan 0.000 0.464 144 T N -0.912 113.596 114.554 -0.076 0.000 3.069 144 T HA 0.263 4.613 4.350 -0.000 0.000 0.252 144 T C 0.240 174.915 174.700 -0.043 0.000 1.053 144 T CA -0.059 62.019 62.100 -0.036 0.000 0.964 144 T CB 0.194 69.047 68.868 -0.024 0.000 1.005 144 T HN 0.192 nan 8.240 nan 0.000 0.532 145 K N 1.298 121.657 120.400 -0.069 0.000 2.274 145 K HA 0.580 4.900 4.320 -0.000 0.000 0.262 145 K C 1.002 177.584 176.600 -0.031 0.000 0.961 145 K CA -0.502 55.753 56.287 -0.052 0.000 0.833 145 K CB 1.723 34.179 32.500 -0.073 0.000 1.102 145 K HN -0.014 nan 8.250 nan 0.000 0.436 146 S N 1.313 117.005 115.700 -0.012 0.000 2.406 146 S HA 0.029 4.498 4.470 -0.000 0.000 0.228 146 S C 0.021 174.622 174.600 0.002 0.000 1.020 146 S CA 0.699 58.901 58.200 0.003 0.000 0.965 146 S CB 0.175 63.380 63.200 0.009 0.000 0.798 146 S HN 0.477 nan 8.310 nan 0.000 0.488 147 S N 0.686 116.382 115.700 -0.007 0.000 2.733 147 S HA 0.691 5.161 4.470 -0.000 0.000 0.307 147 S C 0.011 174.601 174.600 -0.017 0.000 1.127 147 S CA -0.267 57.930 58.200 -0.005 0.000 1.097 147 S CB 1.042 64.241 63.200 -0.001 0.000 1.003 147 S HN 0.914 nan 8.310 nan 0.000 0.477 148 G N 2.135 110.923 108.800 -0.020 0.000 2.384 148 G HA2 0.079 4.039 3.960 -0.000 0.000 0.204 148 G HA3 0.079 4.039 3.960 -0.000 0.000 0.204 148 G C -0.916 173.943 174.900 -0.069 0.000 1.237 148 G CA -0.658 44.422 45.100 -0.032 0.000 1.060 148 G HN 0.748 nan 8.290 nan 0.000 0.514 149 T N -0.018 114.476 114.554 -0.101 0.000 3.032 149 T HA 0.688 5.037 4.350 -0.000 0.000 0.312 149 T C -0.878 173.672 174.700 -0.250 0.000 1.078 149 T CA 0.437 62.404 62.100 -0.222 0.000 1.028 149 T CB 1.594 70.357 68.868 -0.174 0.000 1.091 149 T HN 1.574 nan 8.240 nan 0.000 0.457 150 S N 2.792 118.256 115.700 -0.394 0.000 2.536 150 S HA 0.468 4.938 4.470 -0.000 0.000 0.246 150 S C -1.704 172.725 174.600 -0.284 0.000 1.077 150 S CA -0.574 57.481 58.200 -0.240 0.000 1.091 150 S CB 0.148 63.283 63.200 -0.108 0.000 1.148 150 S HN 0.527 nan 8.310 nan 0.000 0.447 151 Y N 4.866 125.200 120.300 0.057 0.000 2.327 151 Y HA 0.455 5.005 4.550 -0.000 0.000 0.336 151 Y C -1.413 174.529 175.900 0.070 0.000 1.035 151 Y CA -1.685 56.459 58.100 0.074 0.000 1.165 151 Y CB 0.539 39.051 38.460 0.086 0.000 1.181 151 Y HN 0.464 nan 8.280 nan 0.000 0.494 152 P HA 0.143 nan 4.420 nan 0.000 0.276 152 P C -0.364 177.057 177.300 0.201 0.000 1.252 152 P CA -0.267 62.931 63.100 0.164 0.000 0.802 152 P CB 1.795 33.568 31.700 0.122 0.000 1.035 153 D N -0.470 120.024 120.400 0.157 0.000 2.162 153 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 153 D C 0.857 177.303 176.300 0.243 0.000 0.964 153 D CA 1.022 55.107 54.000 0.142 0.000 0.847 153 D CB -0.056 40.799 40.800 0.093 0.000 0.988 153 D HN 0.285 nan 8.370 nan 0.000 0.480 154 V N -0.313 119.736 119.914 0.225 0.000 2.973 154 V HA 0.397 4.517 4.120 -0.000 0.000 0.314 154 V C 0.133 176.283 176.094 0.094 0.000 1.066 154 V CA -1.247 61.196 62.300 0.238 0.000 1.021 154 V CB 1.546 33.432 31.823 0.104 0.000 1.076 154 V HN -0.088 nan 8.190 nan 0.000 0.462 155 L N 3.140 124.287 121.223 -0.127 0.000 2.455 155 L HA 0.393 4.733 4.340 -0.000 0.000 0.272 155 L C 0.204 176.806 176.870 -0.446 0.000 1.174 155 L CA 0.623 55.024 54.840 -0.732 0.000 0.869 155 L CB -0.107 41.485 42.059 -0.779 0.000 1.130 155 L HN 0.741 nan 8.230 nan 0.000 0.474 156 K N 4.101 124.218 120.400 -0.471 0.000 2.156 156 K HA 0.521 4.841 4.320 -0.000 0.000 0.250 156 K C -1.016 175.324 176.600 -0.433 0.000 0.955 156 K CA -0.413 55.659 56.287 -0.359 0.000 0.855 156 K CB 1.657 34.018 32.500 -0.232 0.000 1.101 156 K HN 0.616 nan 8.250 nan 0.000 0.434 157 c N 1.680 119.919 118.600 -0.602 0.000 2.707 157 c HA 0.708 5.277 4.570 -0.000 0.000 0.313 157 c C -1.017 172.707 174.090 -0.611 0.000 1.209 157 c CA -0.798 55.128 56.329 -0.672 0.000 1.635 157 c CB 1.341 43.276 42.510 -0.958 0.000 2.206 157 c HN 0.758 nan 8.230 nan 0.000 0.485 158 L N 2.508 123.593 121.223 -0.230 0.000 2.543 158 L HA 0.499 4.839 4.340 -0.000 0.000 0.265 158 L C -1.104 175.841 176.870 0.125 0.000 0.945 158 L CA -0.185 54.667 54.840 0.019 0.000 0.869 158 L CB 1.172 43.255 42.059 0.041 0.000 1.294 158 L HN 0.647 nan 8.230 nan 0.000 0.405 159 K N 4.013 124.551 120.400 0.230 0.000 2.227 159 K HA 0.869 5.189 4.320 -0.000 0.000 0.280 159 K C -0.789 175.950 176.600 0.232 0.000 1.041 159 K CA -0.177 56.225 56.287 0.192 0.000 0.905 159 K CB 1.565 34.179 32.500 0.190 0.000 1.068 159 K HN 0.703 nan 8.250 nan 0.000 0.470 160 A N 4.218 127.111 122.820 0.122 0.000 2.515 160 A HA 0.647 4.967 4.320 -0.000 0.000 0.298 160 A C -2.794 174.734 177.584 -0.092 0.000 1.059 160 A CA -1.599 50.454 52.037 0.026 0.000 0.698 160 A CB 1.489 20.515 19.000 0.043 0.000 1.289 160 A HN 0.467 nan 8.150 nan 0.000 0.404 161 P HA 0.521 nan 4.420 nan 0.000 0.287 161 P C -0.705 176.523 177.300 -0.119 0.000 1.270 161 P CA -0.411 62.597 63.100 -0.152 0.000 0.844 161 P CB 1.106 32.702 31.700 -0.174 0.000 1.068 162 I N 2.386 122.902 120.570 -0.091 0.000 2.471 162 I HA 0.122 4.292 4.170 -0.000 0.000 0.286 162 I C 0.901 176.996 176.117 -0.038 0.000 1.079 162 I CA -0.351 60.915 61.300 -0.057 0.000 1.398 162 I CB 0.174 38.051 38.000 -0.204 0.000 1.403 162 I HN 0.111 nan 8.210 nan 0.000 0.530 163 L N 5.291 126.531 121.223 0.029 0.000 2.421 163 L HA 0.300 4.640 4.340 -0.000 0.000 0.263 163 L C 0.802 177.688 176.870 0.026 0.000 1.122 163 L CA -0.580 54.270 54.840 0.016 0.000 0.804 163 L CB 1.154 43.235 42.059 0.036 0.000 1.150 163 L HN 0.669 nan 8.230 nan 0.000 0.457 164 S N -0.898 114.810 115.700 0.012 0.000 2.579 164 S HA 0.008 4.478 4.470 -0.000 0.000 0.275 164 S C 0.448 175.072 174.600 0.039 0.000 1.345 164 S CA -0.520 57.689 58.200 0.014 0.000 1.031 164 S CB 1.100 64.303 63.200 0.006 0.000 0.892 164 S HN 0.649 nan 8.310 nan 0.000 0.529 165 D N 1.434 121.858 120.400 0.040 0.000 2.144 165 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 165 D C 2.253 178.586 176.300 0.054 0.000 0.984 165 D CA 1.949 55.984 54.000 0.058 0.000 0.834 165 D CB -0.188 40.642 40.800 0.049 0.000 0.955 165 D HN 0.730 nan 8.370 nan 0.000 0.465 166 S N -0.801 114.921 115.700 0.037 0.000 2.368 166 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 166 S C 2.102 176.722 174.600 0.033 0.000 1.030 166 S CA 1.183 59.402 58.200 0.032 0.000 0.999 166 S CB -0.440 62.773 63.200 0.021 0.000 0.844 166 S HN 0.044 nan 8.310 nan 0.000 0.459 167 S N 0.626 116.344 115.700 0.030 0.000 2.383 167 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 167 S C 2.149 176.771 174.600 0.037 0.000 1.026 167 S CA 0.908 59.121 58.200 0.023 0.000 0.981 167 S CB -0.859 62.351 63.200 0.016 0.000 0.818 167 S HN 0.750 nan 8.310 nan 0.000 0.472 168 c N 2.236 120.877 118.600 0.068 0.000 2.432 168 c HA -0.011 4.559 4.570 -0.000 0.000 0.277 168 c C 2.454 176.629 174.090 0.143 0.000 1.249 168 c CA 0.916 57.314 56.329 0.115 0.000 1.725 168 c CB -1.036 41.551 42.510 0.129 0.000 2.028 168 c HN 0.523 nan 8.230 nan 0.000 0.477 169 K N 0.424 120.891 120.400 0.111 0.000 2.211 169 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 169 K C 2.215 178.864 176.600 0.083 0.000 1.050 169 K CA 1.470 57.827 56.287 0.116 0.000 0.945 169 K CB -0.158 32.396 32.500 0.089 0.000 0.732 169 K HN 0.440 nan 8.250 nan 0.000 0.451 170 S N 0.961 116.688 115.700 0.044 0.000 2.383 170 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 170 S C 2.093 176.675 174.600 -0.030 0.000 1.026 170 S CA 1.147 59.354 58.200 0.011 0.000 0.981 170 S CB -0.077 63.123 63.200 -0.000 0.000 0.818 170 S HN 0.423 nan 8.310 nan 0.000 0.472 171 A N 0.033 122.810 122.820 -0.073 0.000 1.929 171 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 171 A C 0.377 177.712 177.584 -0.414 0.000 1.176 171 A CA 0.960 52.830 52.037 -0.277 0.000 0.628 171 A CB -0.279 18.504 19.000 -0.363 0.000 0.816 171 A HN 0.533 nan 8.150 nan 0.000 0.444 172 Y N 0.223 120.558 120.300 0.059 0.000 2.584 172 Y HA 0.292 4.842 4.550 -0.000 0.000 0.358 172 Y C -2.558 173.403 175.900 0.102 0.000 1.028 172 Y CA -3.238 54.928 58.100 0.111 0.000 1.148 172 Y CB 0.562 39.131 38.460 0.182 0.000 1.126 172 Y HN 0.155 nan 8.280 nan 0.000 0.658 173 P HA 0.052 nan 4.420 nan 0.000 0.264 173 P C 1.021 178.394 177.300 0.122 0.000 1.193 173 P CA 1.354 64.525 63.100 0.119 0.000 0.763 173 P CB 1.245 32.987 31.700 0.070 0.000 0.810 174 G N 3.473 112.334 108.800 0.101 0.000 2.168 174 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.263 174 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.263 174 G C 0.701 175.650 174.900 0.083 0.000 0.977 174 G CA 0.456 45.601 45.100 0.076 0.000 0.659 174 G HN 0.592 nan 8.290 nan 0.000 0.533 175 Q N -0.917 118.968 119.800 0.142 0.000 2.280 175 Q HA 0.350 4.690 4.340 -0.000 0.000 0.228 175 Q C 0.659 176.779 176.000 0.200 0.000 0.857 175 Q CA -0.140 55.747 55.803 0.140 0.000 0.939 175 Q CB 1.031 29.889 28.738 0.200 0.000 1.114 175 Q HN 0.501 nan 8.270 nan 0.000 0.514 176 I N 2.796 123.488 120.570 0.202 0.000 2.312 176 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 176 I C 0.864 177.057 176.117 0.127 0.000 1.031 176 I CA 0.122 61.534 61.300 0.186 0.000 1.293 176 I CB 0.519 38.619 38.000 0.167 0.000 1.403 176 I HN 0.070 nan 8.210 nan 0.000 0.484 177 T N 1.613 116.240 114.554 0.121 0.000 2.884 177 T HA 0.230 4.580 4.350 -0.000 0.000 0.277 177 T C 1.273 176.025 174.700 0.087 0.000 0.976 177 T CA -0.187 61.964 62.100 0.084 0.000 0.956 177 T CB 1.195 70.104 68.868 0.068 0.000 1.113 177 T HN 0.578 nan 8.240 nan 0.000 0.554 178 S N 0.173 115.910 115.700 0.060 0.000 2.507 178 S HA -0.059 4.411 4.470 -0.000 0.000 0.235 178 S C 1.038 175.679 174.600 0.070 0.000 0.988 178 S CA 0.214 58.447 58.200 0.054 0.000 0.944 178 S CB -0.641 62.571 63.200 0.019 0.000 0.762 178 S HN 0.704 nan 8.310 nan 0.000 0.526 179 N N 0.948 119.703 118.700 0.091 0.000 2.276 179 N HA 0.376 5.116 4.740 -0.000 0.000 0.212 179 N C -0.371 175.261 175.510 0.203 0.000 1.127 179 N CA 0.261 53.399 53.050 0.146 0.000 0.834 179 N CB 0.207 38.800 38.487 0.177 0.000 1.014 179 N HN 0.544 nan 8.380 nan 0.000 0.491 180 M N 0.096 119.802 119.600 0.178 0.000 2.593 180 M HA 0.500 4.980 4.480 -0.000 0.000 0.290 180 M C -1.306 175.122 176.300 0.213 0.000 1.244 180 M CA -1.055 54.327 55.300 0.136 0.000 0.857 180 M CB 2.632 35.292 32.600 0.101 0.000 1.738 180 M HN -0.044 nan 8.290 nan 0.000 0.461 181 F N -1.219 118.774 119.950 0.070 0.000 2.654 181 F HA 0.815 5.342 4.527 -0.000 0.000 0.308 181 F C -1.654 174.194 175.800 0.080 0.000 1.108 181 F CA -1.268 56.771 58.000 0.064 0.000 0.957 181 F CB 0.772 39.810 39.000 0.063 0.000 1.309 181 F HN 0.525 nan 8.300 nan 0.000 0.446 182 c N 2.230 121.016 118.600 0.309 0.000 2.366 182 c HA 0.945 5.514 4.570 -0.000 0.000 0.345 182 c C 0.042 174.351 174.090 0.366 0.000 1.209 182 c CA -0.044 56.411 56.329 0.209 0.000 2.050 182 c CB 0.639 43.232 42.510 0.139 0.000 2.359 182 c HN 1.078 nan 8.230 nan 0.000 0.527 183 A N 2.317 125.335 122.820 0.330 0.000 2.530 183 A HA 0.633 4.952 4.320 -0.000 0.000 0.279 183 A C -1.510 176.157 177.584 0.137 0.000 1.109 183 A CA -0.368 51.786 52.037 0.195 0.000 0.763 183 A CB 0.275 19.328 19.000 0.090 0.000 1.257 183 A HN 0.772 nan 8.150 nan 0.000 0.424 184 Y N 2.770 123.107 120.300 0.062 0.000 2.350 184 Y HA 0.322 4.871 4.550 -0.000 0.000 0.340 184 Y C 1.335 177.254 175.900 0.031 0.000 1.006 184 Y CA -0.525 57.600 58.100 0.042 0.000 1.166 184 Y CB 1.180 39.662 38.460 0.037 0.000 1.168 184 Y HN 0.644 nan 8.280 nan 0.000 0.502 185 L N 2.226 123.523 121.223 0.123 0.000 2.265 185 L HA -0.157 4.182 4.340 -0.000 0.000 0.215 185 L C 2.164 179.080 176.870 0.076 0.000 1.117 185 L CA 1.097 55.980 54.840 0.072 0.000 0.782 185 L CB -0.143 41.938 42.059 0.036 0.000 0.914 185 L HN 0.734 nan 8.230 nan 0.000 0.441 186 E N 1.116 121.382 120.200 0.110 0.000 2.482 186 E HA 0.018 4.367 4.350 -0.000 0.000 0.196 186 E C 0.779 177.416 176.600 0.061 0.000 1.047 186 E CA 0.721 57.165 56.400 0.073 0.000 0.869 186 E CB 0.005 29.746 29.700 0.069 0.000 0.836 186 E HN 0.281 nan 8.360 nan 0.000 0.520 187 G N 2.115 110.969 108.800 0.090 0.000 3.450 187 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.668 187 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.668 187 G C -0.698 174.223 174.900 0.035 0.000 0.941 187 G CA -0.050 45.090 45.100 0.067 0.000 0.766 187 G HN 0.254 nan 8.290 nan 0.000 0.451 188 K N 0.545 120.943 120.400 -0.004 0.000 7.219 188 K HA -0.024 4.296 4.320 -0.000 0.000 0.683 188 K C -0.321 176.373 176.600 0.158 0.000 2.548 188 K CA 1.515 57.816 56.287 0.024 0.000 1.868 188 K CB -0.093 32.325 32.500 -0.138 0.000 1.932 188 K HN 1.103 nan 8.250 nan 0.000 0.297 189 D N -0.189 120.291 120.400 0.133 0.000 2.755 189 D HA 0.225 4.865 4.640 -0.000 0.000 0.277 189 D C -1.152 175.225 176.300 0.128 0.000 1.261 189 D CA 0.115 54.209 54.000 0.157 0.000 0.759 189 D CB 1.212 42.086 40.800 0.124 0.000 1.279 189 D HN 0.356 nan 8.370 nan 0.000 0.420 190 S N -0.356 115.435 115.700 0.152 0.000 2.652 190 S HA 0.762 5.231 4.470 -0.000 0.000 0.270 190 S C 0.092 174.750 174.600 0.096 0.000 1.243 190 S CA -0.503 57.777 58.200 0.134 0.000 0.999 190 S CB 1.516 64.833 63.200 0.195 0.000 0.973 190 S HN 0.691 nan 8.310 nan 0.000 0.544 191 c N 0.122 118.785 118.600 0.105 0.000 3.316 191 c HA 0.529 5.099 4.570 -0.000 0.000 0.360 191 c C -1.244 172.939 174.090 0.155 0.000 1.560 191 c CA -0.534 55.858 56.329 0.106 0.000 1.229 191 c CB 1.024 43.583 42.510 0.081 0.000 1.823 191 c HN 0.993 nan 8.230 nan 0.000 0.440 192 Q N 0.797 120.699 119.800 0.171 0.000 2.320 192 Q HA 0.399 4.739 4.340 -0.000 0.000 0.311 192 Q C 0.951 177.152 176.000 0.335 0.000 1.083 192 Q CA 2.141 58.086 55.803 0.238 0.000 1.001 192 Q CB 0.028 28.912 28.738 0.243 0.000 1.074 192 Q HN 1.473 nan 8.270 nan 0.000 0.379 193 G N 2.687 111.674 108.800 0.311 0.000 2.238 193 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 193 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 193 G C 0.501 175.629 174.900 0.381 0.000 0.996 193 G CA 0.091 45.415 45.100 0.372 0.000 0.632 193 G HN 0.604 nan 8.290 nan 0.000 0.503 194 D N 0.963 121.527 120.400 0.273 0.000 2.346 194 D HA 0.207 4.847 4.640 -0.000 0.000 0.206 194 D C 1.428 177.839 176.300 0.185 0.000 1.001 194 D CA 0.677 54.810 54.000 0.221 0.000 0.871 194 D CB 0.122 41.023 40.800 0.168 0.000 0.943 194 D HN 0.325 nan 8.370 nan 0.000 0.518 195 S N -0.565 115.246 115.700 0.186 0.000 2.561 195 S HA 0.230 4.700 4.470 -0.000 0.000 0.294 195 S C 1.565 176.198 174.600 0.055 0.000 1.294 195 S CA 1.026 59.324 58.200 0.165 0.000 1.055 195 S CB 0.692 64.069 63.200 0.294 0.000 0.819 195 S HN 0.498 nan 8.310 nan 0.000 0.503 196 G N 2.235 111.050 108.800 0.025 0.000 2.267 196 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 196 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 196 G C 0.479 175.414 174.900 0.057 0.000 0.998 196 G CA 0.150 45.243 45.100 -0.012 0.000 0.620 196 G HN 1.158 nan 8.290 nan 0.000 0.529 197 G N 1.000 109.860 108.800 0.100 0.000 2.667 197 G HA2 0.545 4.505 3.960 -0.000 0.000 0.250 197 G HA3 0.545 4.505 3.960 -0.000 0.000 0.250 197 G C -1.718 173.263 174.900 0.134 0.000 1.212 197 G CA -0.066 45.108 45.100 0.122 0.000 0.874 197 G HN 0.397 nan 8.290 nan 0.000 0.561 198 P HA 0.303 nan 4.420 nan 0.000 0.282 198 P C -0.807 176.551 177.300 0.097 0.000 1.249 198 P CA -0.376 62.811 63.100 0.145 0.000 0.806 198 P CB 1.844 33.698 31.700 0.257 0.000 0.984 199 V N 3.689 123.637 119.914 0.056 0.000 2.357 199 V HA 0.169 4.289 4.120 -0.000 0.000 0.281 199 V C 0.163 176.263 176.094 0.010 0.000 1.015 199 V CA -0.631 61.664 62.300 -0.008 0.000 0.827 199 V CB 1.700 33.477 31.823 -0.075 0.000 1.018 199 V HN 0.271 nan 8.190 nan 0.000 0.432 200 V N 3.988 123.904 119.914 0.003 0.000 2.398 200 V HA 0.469 4.589 4.120 -0.000 0.000 0.286 200 V C -0.131 175.946 176.094 -0.027 0.000 1.026 200 V CA -0.300 61.977 62.300 -0.039 0.000 0.868 200 V CB 1.597 33.374 31.823 -0.077 0.000 0.982 200 V HN 0.948 nan 8.190 nan 0.000 0.443 201 c N 2.780 121.352 118.600 -0.047 0.000 2.364 201 c HA 0.543 5.113 4.570 -0.000 0.000 0.324 201 c C 0.881 174.943 174.090 -0.046 0.000 1.234 201 c CA -0.825 55.476 56.329 -0.047 0.000 1.417 201 c CB 0.462 42.927 42.510 -0.075 0.000 2.101 201 c HN 1.011 nan 8.230 nan 0.000 0.466 202 S N 1.281 116.963 115.700 -0.030 0.000 3.641 202 S HA -0.123 4.347 4.470 -0.000 0.000 0.346 202 S C 1.233 175.815 174.600 -0.030 0.000 1.074 202 S CA 1.635 59.820 58.200 -0.026 0.000 1.026 202 S CB -1.512 61.669 63.200 -0.032 0.000 0.908 202 S HN 2.479 nan 8.310 nan 0.000 0.479 203 G N -0.784 107.996 108.800 -0.034 0.000 2.155 203 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 203 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 203 G C 0.036 174.885 174.900 -0.085 0.000 0.983 203 G CA 0.977 46.047 45.100 -0.051 0.000 0.676 203 G HN 0.568 nan 8.290 nan 0.000 0.528 210 Q N 2.388 122.209 119.800 0.035 0.000 2.391 210 Q HA 0.509 4.849 4.340 -0.000 0.000 0.211 210 Q C 0.595 176.761 176.000 0.277 0.000 0.908 210 Q CA 0.835 56.685 55.803 0.079 0.000 0.920 210 Q CB 1.738 30.449 28.738 -0.045 0.000 1.056 210 Q HN 0.783 nan 8.270 nan 0.000 0.523 211 G N 0.093 109.059 108.800 0.277 0.000 2.695 211 G HA2 0.665 4.625 3.960 -0.000 0.000 0.290 211 G HA3 0.665 4.625 3.960 -0.000 0.000 0.290 211 G C -1.416 173.590 174.900 0.177 0.000 1.410 211 G CA -0.598 44.698 45.100 0.326 0.000 0.844 211 G HN 0.017 nan 8.290 nan 0.000 0.478 212 I N 0.686 121.356 120.570 0.167 0.000 2.466 212 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 212 I C 0.009 176.261 176.117 0.225 0.000 1.026 212 I CA -1.077 60.315 61.300 0.154 0.000 1.078 212 I CB 2.338 40.390 38.000 0.086 0.000 1.249 212 I HN 0.153 nan 8.210 nan 0.000 0.429 213 V N 5.133 125.204 119.914 0.262 0.000 2.509 213 V HA -0.035 4.085 4.120 -0.000 0.000 0.297 213 V C 0.805 176.952 176.094 0.089 0.000 1.014 213 V CA 0.815 63.246 62.300 0.218 0.000 1.127 213 V CB 0.740 32.694 31.823 0.218 0.000 0.925 213 V HN 0.980 nan 8.190 nan 0.000 0.480 214 S N 4.918 120.569 115.700 -0.082 0.000 3.393 214 S HA 0.383 4.853 4.470 -0.000 0.000 0.209 214 S C -0.051 174.635 174.600 0.144 0.000 0.897 214 S CA 0.020 58.300 58.200 0.132 0.000 0.825 214 S CB 0.547 63.827 63.200 0.134 0.000 0.898 214 S HN 0.877 nan 8.310 nan 0.000 0.615 215 W N 0.118 121.256 121.300 -0.270 0.000 2.940 215 W HA 0.669 5.329 4.660 -0.000 0.000 0.394 215 W C -0.460 175.885 176.519 -0.290 0.000 1.155 215 W CA -0.473 56.719 57.345 -0.254 0.000 1.165 215 W CB 0.361 29.669 29.460 -0.252 0.000 1.492 215 W HN 0.647 nan 8.180 nan 0.000 0.593 216 G N 0.165 109.031 108.800 0.110 0.000 2.368 216 G HA2 0.396 4.356 3.960 -0.000 0.000 0.293 216 G HA3 0.396 4.356 3.960 -0.000 0.000 0.293 216 G C -1.980 173.071 174.900 0.253 0.000 1.467 216 G CA -0.376 44.695 45.100 -0.048 0.000 0.804 216 G HN 0.621 nan 8.290 nan 0.000 0.535 220 c N 0.952 119.591 118.600 0.065 0.000 3.359 220 c HA 0.799 5.369 4.570 -0.000 0.000 0.194 220 c C -0.497 173.627 174.090 0.056 0.000 1.659 220 c CA -0.640 55.725 56.329 0.061 0.000 1.338 220 c CB -0.860 41.682 42.510 0.054 0.000 2.109 220 c HN 0.604 nan 8.230 nan 0.000 0.518 221 Q N 0.441 120.272 119.800 0.052 0.000 2.920 221 Q HA 0.155 4.495 4.340 -0.000 0.000 0.255 221 Q C -1.202 174.817 176.000 0.032 0.000 0.976 221 Q CA -0.456 55.370 55.803 0.038 0.000 0.862 221 Q CB 0.608 29.368 28.738 0.037 0.000 1.952 221 Q HN 0.272 nan 8.270 nan 0.000 0.489 222 K N 2.217 122.629 120.400 0.021 0.000 2.484 222 K HA 0.051 4.371 4.320 -0.000 0.000 0.280 222 K C 0.161 176.757 176.600 -0.007 0.000 1.013 222 K CA 0.654 56.950 56.287 0.015 0.000 1.029 222 K CB 0.119 32.624 32.500 0.009 0.000 0.902 222 K HN 0.645 nan 8.250 nan 0.000 0.481 223 N N 2.135 120.828 118.700 -0.011 0.000 2.753 223 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 223 N C -0.921 174.515 175.510 -0.124 0.000 1.097 223 N CA 0.933 53.951 53.050 -0.054 0.000 0.786 223 N CB -0.340 38.111 38.487 -0.061 0.000 1.137 223 N HN 0.497 nan 8.380 nan 0.000 0.566 224 K N 0.065 120.420 120.400 -0.077 0.000 2.842 224 K HA 0.303 4.623 4.320 -0.000 0.000 0.176 224 K C -2.348 174.287 176.600 0.057 0.000 1.080 224 K CA -1.151 55.075 56.287 -0.102 0.000 0.954 224 K CB 1.912 34.394 32.500 -0.030 0.000 1.203 224 K HN 0.141 nan 8.250 nan 0.000 0.611 225 P HA 0.064 nan 4.420 nan 0.000 0.272 225 P C 0.439 177.787 177.300 0.080 0.000 1.240 225 P CA -0.159 63.004 63.100 0.105 0.000 0.791 225 P CB 0.851 32.607 31.700 0.092 0.000 0.978 226 G N -0.140 108.672 108.800 0.020 0.000 2.527 226 G HA2 0.409 4.369 3.960 -0.000 0.000 0.248 226 G HA3 0.409 4.369 3.960 -0.000 0.000 0.248 226 G C -0.559 174.011 174.900 -0.552 0.000 1.231 226 G CA -0.387 44.551 45.100 -0.270 0.000 0.838 226 G HN 0.351 nan 8.290 nan 0.000 0.570 227 V N 1.476 120.736 119.914 -1.089 0.000 2.513 227 V HA 0.519 4.639 4.120 -0.000 0.000 0.299 227 V C -0.935 174.383 176.094 -1.292 0.000 1.035 227 V CA -0.608 60.991 62.300 -1.168 0.000 0.889 227 V CB 1.092 31.783 31.823 -1.886 0.000 0.988 227 V HN 0.649 nan 8.190 nan 0.000 0.440 228 Y N 0.413 120.288 120.300 -0.708 0.000 2.512 228 Y HA 0.489 5.039 4.550 -0.000 0.000 0.348 228 Y C 0.671 176.244 175.900 -0.545 0.000 0.990 228 Y CA -0.895 56.796 58.100 -0.681 0.000 1.033 228 Y CB 1.942 39.766 38.460 -1.060 0.000 1.259 228 Y HN 0.519 nan 8.280 nan 0.000 0.461 229 T N 2.399 116.899 114.554 -0.089 0.000 2.870 229 T HA 0.079 4.429 4.350 -0.000 0.000 0.300 229 T C -0.020 174.790 174.700 0.184 0.000 0.989 229 T CA -0.492 61.641 62.100 0.055 0.000 1.139 229 T CB 0.162 69.056 68.868 0.045 0.000 0.920 229 T HN 0.368 nan 8.240 nan 0.000 0.537 230 K N 3.978 124.583 120.400 0.342 0.000 2.171 230 K HA 0.204 4.524 4.320 -0.000 0.000 0.274 230 K C 1.083 177.943 176.600 0.433 0.000 1.110 230 K CA -0.330 56.253 56.287 0.493 0.000 0.952 230 K CB -0.086 32.666 32.500 0.419 0.000 1.309 230 K HN 0.384 nan 8.250 nan 0.000 0.414 231 V N 3.346 123.490 119.914 0.383 0.000 2.392 231 V HA -0.367 3.752 4.120 -0.000 0.000 0.249 231 V C 2.350 178.610 176.094 0.277 0.000 1.059 231 V CA 1.975 64.482 62.300 0.344 0.000 1.051 231 V CB -0.988 30.971 31.823 0.226 0.000 0.658 231 V HN 1.009 nan 8.190 nan 0.000 0.455 232 c N 0.424 119.125 118.600 0.168 0.000 2.409 232 c HA -0.109 4.461 4.570 -0.000 0.000 0.284 232 c C 2.249 176.361 174.090 0.036 0.000 1.354 232 c CA 0.769 57.148 56.329 0.082 0.000 1.787 232 c CB -1.693 40.834 42.510 0.028 0.000 1.900 232 c HN 0.575 nan 8.230 nan 0.000 0.520 233 N N -0.033 118.656 118.700 -0.018 0.000 2.515 233 N HA 0.053 4.793 4.740 -0.000 0.000 0.185 233 N C 0.641 175.895 175.510 -0.427 0.000 1.109 233 N CA 0.919 53.812 53.050 -0.262 0.000 0.903 233 N CB -0.346 37.869 38.487 -0.454 0.000 0.969 233 N HN 0.779 nan 8.380 nan 0.000 0.450 234 Y N -1.244 119.126 120.300 0.116 0.000 2.557 234 Y HA 0.257 4.807 4.550 -0.000 0.000 0.247 234 Y C 1.777 177.815 175.900 0.231 0.000 1.164 234 Y CA -0.290 57.933 58.100 0.205 0.000 1.218 234 Y CB 0.209 38.809 38.460 0.233 0.000 1.210 234 Y HN -0.212 nan 8.280 nan 0.000 0.529 235 V N -0.646 119.402 119.914 0.224 0.000 2.282 235 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 235 V C 2.128 178.292 176.094 0.117 0.000 1.057 235 V CA 2.517 64.904 62.300 0.145 0.000 1.032 235 V CB -0.716 31.153 31.823 0.077 0.000 0.645 235 V HN 0.375 nan 8.190 nan 0.000 0.447 236 S N -1.530 114.242 115.700 0.120 0.000 2.368 236 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 236 S C 1.504 176.181 174.600 0.128 0.000 1.030 236 S CA 1.876 60.132 58.200 0.093 0.000 0.999 236 S CB -0.494 62.759 63.200 0.088 0.000 0.844 236 S HN 0.781 nan 8.310 nan 0.000 0.459 237 W N 2.227 123.568 121.300 0.069 0.000 2.358 237 W HA -0.041 4.619 4.660 -0.000 0.000 0.303 237 W C 1.705 178.242 176.519 0.030 0.000 1.208 237 W CA 0.955 58.352 57.345 0.087 0.000 1.274 237 W CB -0.489 29.111 29.460 0.234 0.000 1.138 237 W HN 0.187 nan 8.180 nan 0.000 0.515 238 I N 0.807 121.385 120.570 0.015 0.000 2.142 238 I HA -0.358 3.812 4.170 -0.000 0.000 0.240 238 I C 2.431 178.313 176.117 -0.391 0.000 1.078 238 I CA 1.822 62.953 61.300 -0.281 0.000 1.343 238 I CB -0.627 37.361 38.000 -0.020 0.000 1.046 238 I HN -0.073 nan 8.210 nan 0.000 0.405 239 K N 0.324 120.592 120.400 -0.221 0.000 2.057 239 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 239 K C 2.176 178.618 176.600 -0.264 0.000 1.049 239 K CA 1.445 57.598 56.287 -0.224 0.000 0.931 239 K CB -0.175 32.255 32.500 -0.118 0.000 0.714 239 K HN 0.396 nan 8.250 nan 0.000 0.440 240 Q N -0.220 119.435 119.800 -0.242 0.000 2.119 240 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 240 Q C 2.001 177.809 176.000 -0.320 0.000 0.972 240 Q CA 1.584 57.254 55.803 -0.222 0.000 0.847 240 Q CB 0.006 28.658 28.738 -0.143 0.000 0.903 240 Q HN 0.304 nan 8.270 nan 0.000 0.433 241 T N 1.156 115.391 114.554 -0.532 0.000 2.737 241 T HA -0.061 4.289 4.350 -0.000 0.000 0.265 241 T C 1.877 176.253 174.700 -0.541 0.000 1.038 241 T CA 0.787 62.529 62.100 -0.596 0.000 1.144 241 T CB -0.106 68.154 68.868 -1.013 0.000 0.866 241 T HN 0.189 nan 8.240 nan 0.000 0.434 242 I N 1.426 121.563 120.570 -0.723 0.000 2.226 242 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 242 I C 2.938 178.823 176.117 -0.387 0.000 1.100 242 I CA 1.105 61.864 61.300 -0.901 0.000 1.374 242 I CB -0.496 36.872 38.000 -1.053 0.000 1.057 242 I HN 0.197 nan 8.210 nan 0.000 0.413 243 A N -0.101 122.547 122.820 -0.287 0.000 1.978 243 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 243 A C 2.322 179.853 177.584 -0.089 0.000 1.170 243 A CA 2.102 54.050 52.037 -0.148 0.000 0.636 243 A CB -0.489 18.433 19.000 -0.130 0.000 0.810 243 A HN 0.424 nan 8.150 nan 0.000 0.448 244 S N -0.256 115.379 115.700 -0.109 0.000 2.575 244 S HA 0.126 4.596 4.470 -0.000 0.000 0.215 244 S C 0.605 175.206 174.600 0.002 0.000 0.966 244 S CA -0.341 57.827 58.200 -0.053 0.000 0.911 244 S CB -0.079 63.078 63.200 -0.071 0.000 0.780 244 S HN 0.601 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.728 118.700 0.047 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.155 53.050 0.175 0.000 0.885 245 N CB 0.000 38.669 38.487 0.303 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667