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 1c9t_1_F 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 0.000 176.119 176.117 0.003 0.000 1.063 16 I CA 0.000 61.302 61.300 0.003 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 17 V N 4.824 124.750 119.914 0.021 0.000 2.479 17 V HA 0.458 4.578 4.120 -0.001 0.000 0.281 17 V C 1.280 177.400 176.094 0.044 0.000 1.031 17 V CA 0.823 63.136 62.300 0.022 0.000 1.038 17 V CB 0.777 32.617 31.823 0.028 0.000 0.981 17 V HN 1.103 nan 8.190 nan 0.000 0.478 18 G N 3.731 112.554 108.800 0.037 0.000 2.353 18 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.294 18 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.294 18 G C 0.242 175.187 174.900 0.075 0.000 1.077 18 G CA 0.038 45.171 45.100 0.055 0.000 1.098 18 G HN 1.354 nan 8.290 nan 0.000 0.511 19 G N -0.665 108.166 108.800 0.052 0.000 3.140 19 G HA2 0.975 4.934 3.960 -0.001 0.000 0.271 19 G HA3 0.975 4.934 3.960 -0.001 0.000 0.271 19 G C -0.611 174.347 174.900 0.096 0.000 1.370 19 G CA -0.485 44.646 45.100 0.052 0.000 1.014 19 G HN 1.405 nan 8.290 nan 0.000 0.541 20 Y N -1.928 118.367 120.300 -0.009 0.000 2.524 20 Y HA 0.728 5.278 4.550 -0.000 0.000 0.344 20 Y C 0.083 175.964 175.900 -0.031 0.000 1.012 20 Y CA -1.304 56.787 58.100 -0.015 0.000 1.068 20 Y CB 0.957 39.410 38.460 -0.012 0.000 1.249 20 Y HN 0.442 nan 8.280 nan 0.000 0.468 21 T N 1.788 116.396 114.554 0.090 0.000 2.888 21 T HA 0.048 4.397 4.350 -0.001 0.000 0.301 21 T C 0.809 175.523 174.700 0.023 0.000 1.001 21 T CA -0.346 61.746 62.100 -0.014 0.000 1.147 21 T CB 0.527 69.418 68.868 0.039 0.000 0.931 21 T HN 0.954 nan 8.240 nan 0.000 0.541 22 c N 2.459 120.968 118.600 -0.151 0.000 2.446 22 c HA 0.337 4.907 4.570 -0.001 0.000 0.277 22 c C 1.852 175.962 174.090 0.034 0.000 1.275 22 c CA 0.249 56.532 56.329 -0.077 0.000 1.727 22 c CB -1.746 40.641 42.510 -0.205 0.000 2.010 22 c HN 1.321 nan 8.230 nan 0.000 0.486 23 G N -0.377 108.422 108.800 -0.001 0.000 2.856 23 G HA2 0.286 4.246 3.960 -0.001 0.000 0.674 23 G HA3 0.286 4.246 3.960 -0.001 0.000 0.674 23 G C 0.548 175.454 174.900 0.010 0.000 1.519 23 G CA 0.134 45.246 45.100 0.020 0.000 0.940 23 G HN 1.776 nan 8.290 nan 0.000 0.564 24 A N 0.236 123.065 122.820 0.016 0.000 5.172 24 A HA -0.192 4.128 4.320 -0.001 0.000 0.351 24 A C 1.054 178.638 177.584 0.000 0.000 1.659 24 A CA 2.927 54.971 52.037 0.012 0.000 0.696 24 A CB -1.172 17.837 19.000 0.013 0.000 1.492 24 A HN 2.835 nan 8.150 nan 0.000 0.407 25 N N -2.060 116.634 118.700 -0.010 0.000 3.321 25 N HA 0.355 5.095 4.740 -0.001 0.000 0.217 25 N C -0.172 175.315 175.510 -0.038 0.000 1.405 25 N CA 0.943 53.973 53.050 -0.032 0.000 0.799 25 N CB 0.648 39.125 38.487 -0.018 0.000 1.619 25 N HN 1.111 nan 8.380 nan 0.000 0.648 26 T N -2.112 112.405 114.554 -0.062 0.000 3.043 26 T HA 0.249 4.599 4.350 -0.001 0.000 0.272 26 T C 0.179 174.811 174.700 -0.115 0.000 0.990 26 T CA 0.048 62.121 62.100 -0.044 0.000 0.897 26 T CB 0.109 68.978 68.868 0.002 0.000 1.111 26 T HN 0.010 nan 8.240 nan 0.000 0.529 27 V N 1.837 121.600 119.914 -0.251 0.000 2.405 27 V HA 0.358 4.477 4.120 -0.001 0.000 0.253 27 V C -2.192 173.539 176.094 -0.604 0.000 0.963 27 V CA -1.628 60.323 62.300 -0.582 0.000 1.003 27 V CB 0.750 32.256 31.823 -0.528 0.000 1.251 27 V HN 0.055 nan 8.190 nan 0.000 0.520 28 P HA -0.132 nan 4.420 nan 0.000 0.218 28 P C 1.337 178.548 177.300 -0.148 0.000 1.149 28 P CA 1.293 64.284 63.100 -0.182 0.000 0.817 28 P CB -0.043 31.637 31.700 -0.033 0.000 0.785 29 Y N -1.304 119.000 120.300 0.007 0.000 2.529 29 Y HA 0.232 4.782 4.550 -0.001 0.000 0.290 29 Y C 1.087 176.996 175.900 0.015 0.000 1.177 29 Y CA -0.863 57.245 58.100 0.014 0.000 1.305 29 Y CB -1.570 36.897 38.460 0.012 0.000 1.047 29 Y HN -0.096 nan 8.280 nan 0.000 0.522 30 Q N 2.385 122.023 119.800 -0.269 0.000 2.373 30 Q HA 0.459 4.799 4.340 -0.001 0.000 0.255 30 Q C -0.547 175.483 176.000 0.051 0.000 0.980 30 Q CA -0.179 55.564 55.803 -0.100 0.000 0.882 30 Q CB 1.386 29.954 28.738 -0.282 0.000 1.249 30 Q HN 0.355 nan 8.270 nan 0.000 0.438 31 V N -0.025 119.968 119.914 0.131 0.000 3.087 31 V HA 0.782 4.902 4.120 -0.001 0.000 0.306 31 V C -1.079 175.137 176.094 0.203 0.000 1.187 31 V CA -0.568 61.815 62.300 0.138 0.000 0.999 31 V CB 1.980 33.831 31.823 0.048 0.000 1.049 31 V HN 0.755 nan 8.190 nan 0.000 0.431 32 S N 3.494 119.254 115.700 0.101 0.000 2.451 32 S HA 0.740 5.209 4.470 -0.001 0.000 0.301 32 S C -0.650 173.849 174.600 -0.169 0.000 1.116 32 S CA -0.734 57.488 58.200 0.037 0.000 1.093 32 S CB 0.782 63.880 63.200 -0.169 0.000 1.017 32 S HN 0.834 nan 8.310 nan 0.000 0.482 33 L N 5.398 126.403 121.223 -0.364 0.000 2.264 33 L HA 0.481 4.821 4.340 -0.001 0.000 0.289 33 L C 0.599 177.198 176.870 -0.452 0.000 1.044 33 L CA -0.656 53.901 54.840 -0.472 0.000 0.807 33 L CB 0.977 42.579 42.059 -0.763 0.000 1.192 33 L HN 0.702 nan 8.230 nan 0.000 0.425 38 G N 1.023 109.730 108.800 -0.155 0.000 2.336 38 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.233 38 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.233 38 G C -0.157 174.794 174.900 0.084 0.000 1.053 38 G CA 0.881 45.971 45.100 -0.016 0.000 0.625 38 G HN 1.982 nan 8.290 nan 0.000 0.511 39 Y N -1.786 118.539 120.300 0.042 0.000 2.670 39 Y HA 0.767 5.316 4.550 -0.001 0.000 0.334 39 Y C -0.269 175.711 175.900 0.134 0.000 1.185 39 Y CA -1.276 56.858 58.100 0.057 0.000 1.053 39 Y CB 0.273 38.745 38.460 0.020 0.000 1.298 39 Y HN 0.440 nan 8.280 nan 0.000 0.459 40 H N 1.691 120.834 119.070 0.122 0.000 2.803 40 H HA 0.299 4.855 4.556 -0.001 0.000 0.330 40 H C -0.175 175.278 175.328 0.208 0.000 1.057 40 H CA 0.439 56.500 56.048 0.023 0.000 1.458 40 H CB 0.549 30.255 29.762 -0.092 0.000 1.470 40 H HN 0.685 nan 8.280 nan 0.000 0.560 41 F N 0.949 120.568 119.950 -0.553 0.000 2.925 41 F HA 0.439 4.966 4.527 -0.000 0.000 0.359 41 F C -0.684 174.904 175.800 -0.352 0.000 1.038 41 F CA -0.563 57.267 58.000 -0.284 0.000 1.130 41 F CB 0.068 38.953 39.000 -0.192 0.000 1.093 41 F HN 0.479 nan 8.300 nan 0.000 0.561 42 c N 0.221 118.064 118.600 -1.261 0.000 3.295 42 c HA 0.801 5.371 4.570 -0.001 0.000 0.341 42 c C 0.564 174.327 174.090 -0.545 0.000 1.418 42 c CA -0.444 55.422 56.329 -0.771 0.000 1.240 42 c CB 1.170 43.186 42.510 -0.824 0.000 1.562 42 c HN 0.672 nan 8.230 nan 0.000 0.457 43 G N -0.685 108.006 108.800 -0.182 0.000 3.075 43 G HA2 0.890 4.850 3.960 -0.001 0.000 0.253 43 G HA3 0.890 4.850 3.960 -0.001 0.000 0.253 43 G C -0.528 174.339 174.900 -0.055 0.000 1.353 43 G CA -0.026 45.086 45.100 0.020 0.000 1.051 43 G HN 1.645 nan 8.290 nan 0.000 0.553 44 G N -1.770 107.044 108.800 0.025 0.000 2.387 44 G HA2 0.509 4.469 3.960 -0.001 0.000 0.294 44 G HA3 0.509 4.469 3.960 -0.001 0.000 0.294 44 G C -1.311 173.642 174.900 0.087 0.000 1.509 44 G CA -0.259 44.856 45.100 0.024 0.000 0.806 44 G HN 0.878 nan 8.290 nan 0.000 0.546 45 S N -0.625 115.136 115.700 0.103 0.000 2.503 45 S HA 0.596 5.066 4.470 -0.001 0.000 0.301 45 S C -0.649 174.032 174.600 0.135 0.000 1.087 45 S CA -0.586 57.709 58.200 0.159 0.000 1.042 45 S CB 1.763 65.044 63.200 0.134 0.000 1.043 45 S HN 0.757 nan 8.310 nan 0.000 0.489 46 L N 3.757 125.079 121.223 0.165 0.000 2.325 46 L HA 0.421 4.761 4.340 -0.001 0.000 0.284 46 L C 0.453 177.393 176.870 0.117 0.000 1.089 46 L CA 0.370 55.291 54.840 0.134 0.000 0.836 46 L CB -0.269 41.868 42.059 0.130 0.000 1.184 46 L HN 0.795 nan 8.230 nan 0.000 0.444 47 I N 4.448 125.085 120.570 0.112 0.000 3.030 47 I HA 0.049 4.219 4.170 -0.001 0.000 0.270 47 I C 0.271 176.436 176.117 0.079 0.000 1.211 47 I CA 0.232 61.578 61.300 0.078 0.000 1.479 47 I CB -0.125 37.915 38.000 0.066 0.000 1.105 47 I HN 0.832 nan 8.210 nan 0.000 0.447 48 N N -1.500 117.269 118.700 0.115 0.000 4.104 48 N HA -0.086 4.654 4.740 -0.001 0.000 0.214 48 N C 0.421 176.002 175.510 0.119 0.000 1.270 48 N CA 0.299 53.412 53.050 0.106 0.000 0.894 48 N CB 0.691 39.239 38.487 0.101 0.000 1.495 48 N HN -0.078 nan 8.380 nan 0.000 0.506 49 S N 0.942 116.694 115.700 0.087 0.000 2.490 49 S HA -0.404 4.065 4.470 -0.001 0.000 0.291 49 S C 1.272 175.900 174.600 0.046 0.000 1.182 49 S CA 2.302 60.539 58.200 0.062 0.000 1.215 49 S CB -0.754 62.477 63.200 0.052 0.000 1.176 49 S HN 0.761 nan 8.310 nan 0.000 0.440 50 Q N -0.896 118.943 119.800 0.066 0.000 2.384 50 Q HA 0.230 4.570 4.340 -0.001 0.000 0.207 50 Q C -0.609 175.289 176.000 -0.170 0.000 0.904 50 Q CA -0.063 55.705 55.803 -0.058 0.000 0.933 50 Q CB 0.370 29.044 28.738 -0.107 0.000 1.077 50 Q HN 0.691 nan 8.270 nan 0.000 0.522 51 W N -0.313 120.982 121.300 -0.008 0.000 2.689 51 W HA 0.524 5.184 4.660 -0.000 0.000 0.340 51 W C -0.960 175.558 176.519 -0.002 0.000 1.060 51 W CA -0.659 56.678 57.345 -0.013 0.000 1.218 51 W CB 1.430 30.873 29.460 -0.030 0.000 1.410 51 W HN -0.405 nan 8.180 nan 0.000 0.528 52 V N 3.616 123.689 119.914 0.265 0.000 2.483 52 V HA 0.350 4.470 4.120 -0.001 0.000 0.297 52 V C -0.673 175.523 176.094 0.169 0.000 1.027 52 V CA -1.134 61.261 62.300 0.159 0.000 0.855 52 V CB 1.364 33.231 31.823 0.074 0.000 0.995 52 V HN 0.354 nan 8.190 nan 0.000 0.424 53 V N 4.569 124.563 119.914 0.133 0.000 2.567 53 V HA 0.846 4.965 4.120 -0.001 0.000 0.289 53 V C 0.172 176.310 176.094 0.074 0.000 1.049 53 V CA 0.731 63.101 62.300 0.117 0.000 0.969 53 V CB 1.818 33.700 31.823 0.099 0.000 0.995 53 V HN 1.054 nan 8.190 nan 0.000 0.471 54 S N 3.921 119.654 115.700 0.055 0.000 2.727 54 S HA 0.774 5.244 4.470 -0.001 0.000 0.278 54 S C -0.662 173.905 174.600 -0.055 0.000 1.186 54 S CA -0.085 58.108 58.200 -0.011 0.000 0.836 54 S CB 1.488 64.660 63.200 -0.048 0.000 1.186 54 S HN 1.510 nan 8.310 nan 0.000 0.499 55 A N 1.090 123.826 122.820 -0.141 0.000 2.409 55 A HA 0.638 4.958 4.320 -0.001 0.000 0.267 55 A C 1.273 178.688 177.584 -0.281 0.000 1.127 55 A CA 0.333 52.231 52.037 -0.231 0.000 0.795 55 A CB -0.044 18.715 19.000 -0.402 0.000 1.061 55 A HN 1.398 nan 8.150 nan 0.000 0.502 56 A N 1.943 124.580 122.820 -0.306 0.000 2.076 56 A HA -0.160 4.160 4.320 -0.001 0.000 0.220 56 A C 1.697 179.008 177.584 -0.456 0.000 1.160 56 A CA 1.685 53.474 52.037 -0.414 0.000 0.653 56 A CB -0.859 17.716 19.000 -0.709 0.000 0.801 56 A HN 1.074 nan 8.150 nan 0.000 0.455 57 H N -2.854 115.989 119.070 -0.379 0.000 2.556 57 H HA 0.059 4.615 4.556 -0.001 0.000 0.268 57 H C 1.287 176.649 175.328 0.057 0.000 0.996 57 H CA 1.003 56.980 56.048 -0.117 0.000 1.157 57 H CB -0.559 29.218 29.762 0.024 0.000 1.355 57 H HN 0.390 nan 8.280 nan 0.000 0.597 58 c N 0.897 119.368 118.600 -0.215 0.000 2.696 58 c HA 0.076 4.646 4.570 -0.001 0.000 0.264 58 c C 0.882 175.090 174.090 0.197 0.000 1.288 58 c CA -0.610 55.713 56.329 -0.011 0.000 1.717 58 c CB -1.889 40.492 42.510 -0.215 0.000 1.893 58 c HN 0.575 nan 8.230 nan 0.000 0.577 59 Y N 3.025 123.340 120.300 0.026 0.000 2.712 59 Y HA 0.224 4.774 4.550 -0.001 0.000 0.333 59 Y C 0.406 176.345 175.900 0.065 0.000 1.225 59 Y CA 1.042 59.173 58.100 0.051 0.000 1.499 59 Y CB 0.120 38.589 38.460 0.016 0.000 1.288 59 Y HN 0.231 nan 8.280 nan 0.000 0.575 60 K N 2.782 122.763 120.400 -0.698 0.000 2.556 60 K HA 0.306 4.626 4.320 -0.001 0.000 0.274 60 K C -1.234 174.951 176.600 -0.691 0.000 0.966 60 K CA -0.873 55.114 56.287 -0.499 0.000 0.865 60 K CB 1.861 34.090 32.500 -0.453 0.000 1.444 60 K HN 0.659 nan 8.250 nan 0.000 0.433 61 S N 0.099 115.593 115.700 -0.344 0.000 2.510 61 S HA 0.392 4.862 4.470 -0.001 0.000 0.279 61 S C 0.635 175.116 174.600 -0.199 0.000 1.284 61 S CA 0.016 58.087 58.200 -0.215 0.000 1.059 61 S CB 0.691 63.854 63.200 -0.061 0.000 0.901 61 S HN 0.906 nan 8.310 nan 0.000 0.491 62 G N 3.295 111.996 108.800 -0.165 0.000 2.387 62 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.270 62 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.270 62 G C -0.221 174.607 174.900 -0.121 0.000 0.957 62 G CA -0.208 44.821 45.100 -0.117 0.000 1.352 62 G HN 0.831 nan 8.290 nan 0.000 0.457 63 I N 0.415 120.917 120.570 -0.114 0.000 2.577 63 I HA 0.377 4.547 4.170 -0.001 0.000 0.300 63 I C 0.689 176.782 176.117 -0.040 0.000 0.990 63 I CA -0.441 60.830 61.300 -0.048 0.000 1.283 63 I CB 1.432 39.422 38.000 -0.016 0.000 1.411 63 I HN 0.350 nan 8.210 nan 0.000 0.515 64 Q N 4.060 123.848 119.800 -0.020 0.000 2.325 64 Q HA 0.447 4.787 4.340 -0.001 0.000 0.270 64 Q C -1.295 174.665 176.000 -0.066 0.000 1.020 64 Q CA -0.762 55.028 55.803 -0.023 0.000 0.785 64 Q CB 2.900 31.651 28.738 0.023 0.000 1.259 64 Q HN 0.388 nan 8.270 nan 0.000 0.452 65 V N 3.068 122.934 119.914 -0.080 0.000 2.461 65 V HA 0.312 4.431 4.120 -0.001 0.000 0.275 65 V C 0.086 176.069 176.094 -0.186 0.000 1.047 65 V CA -0.373 61.856 62.300 -0.118 0.000 0.955 65 V CB 0.709 32.483 31.823 -0.082 0.000 0.988 65 V HN 0.614 nan 8.190 nan 0.000 0.471 66 R N 4.711 125.042 120.500 -0.282 0.000 2.246 66 R HA 0.585 4.924 4.340 -0.001 0.000 0.332 66 R C -1.083 175.082 176.300 -0.225 0.000 0.974 66 R CA -0.589 55.242 56.100 -0.448 0.000 0.837 66 R CB 1.070 30.942 30.300 -0.714 0.000 1.145 66 R HN 0.508 nan 8.270 nan 0.000 0.467 70 E N 0.119 120.391 120.200 0.119 0.000 2.349 70 E HA 0.345 4.695 4.350 -0.001 0.000 0.265 70 E C 0.244 177.024 176.600 0.300 0.000 1.064 70 E CA -0.132 56.362 56.400 0.157 0.000 0.886 70 E CB 2.587 32.322 29.700 0.060 0.000 1.036 70 E HN 0.318 nan 8.360 nan 0.000 0.413 71 D N 0.559 121.101 120.400 0.237 0.000 3.239 71 D HA -0.046 4.594 4.640 -0.001 0.000 0.265 71 D C -0.189 176.302 176.300 0.318 0.000 1.442 71 D CA -0.119 54.017 54.000 0.227 0.000 1.178 71 D CB 0.489 41.356 40.800 0.112 0.000 1.198 71 D HN 0.260 nan 8.370 nan 0.000 0.366 72 N N 0.646 119.442 118.700 0.161 0.000 2.400 72 N HA 0.183 4.923 4.740 -0.001 0.000 0.288 72 N C -0.377 175.088 175.510 -0.075 0.000 1.024 72 N CA -0.400 52.711 53.050 0.101 0.000 0.894 72 N CB 1.500 40.025 38.487 0.063 0.000 1.173 72 N HN 0.210 nan 8.380 nan 0.000 0.487 73 I N 1.196 121.593 120.570 -0.289 0.000 3.585 73 I HA 0.379 4.549 4.170 -0.001 0.000 0.325 73 I C -0.082 175.901 176.117 -0.223 0.000 1.370 73 I CA -0.060 60.957 61.300 -0.472 0.000 1.298 73 I CB -0.692 36.710 38.000 -0.996 0.000 1.387 73 I HN 0.484 nan 8.210 nan 0.000 0.466 74 N N -0.807 117.836 118.700 -0.095 0.000 2.003 74 N HA 0.211 4.951 4.740 -0.001 0.000 0.271 74 N C -0.342 175.175 175.510 0.011 0.000 1.166 74 N CA -0.130 52.904 53.050 -0.026 0.000 0.760 74 N CB 1.050 39.525 38.487 -0.020 0.000 1.607 74 N HN 0.133 nan 8.380 nan 0.000 0.588 75 V N 1.569 121.491 119.914 0.013 0.000 2.667 75 V HA 0.373 4.493 4.120 -0.001 0.000 0.308 75 V C 0.273 176.393 176.094 0.042 0.000 1.048 75 V CA -0.877 61.440 62.300 0.028 0.000 0.928 75 V CB 2.368 34.207 31.823 0.025 0.000 1.004 75 V HN -0.160 nan 8.190 nan 0.000 0.444 76 V N 3.498 123.441 119.914 0.048 0.000 2.266 76 V HA 0.077 4.197 4.120 -0.001 0.000 0.240 76 V C 0.767 176.890 176.094 0.049 0.000 1.225 76 V CA 0.062 62.398 62.300 0.061 0.000 1.237 76 V CB -0.692 31.160 31.823 0.048 0.000 1.343 76 V HN 0.790 nan 8.190 nan 0.000 0.496 77 E N 3.772 124.002 120.200 0.051 0.000 2.222 77 E HA 0.247 4.596 4.350 -0.001 0.000 0.312 77 E C 1.448 178.075 176.600 0.045 0.000 1.263 77 E CA 0.689 57.117 56.400 0.046 0.000 1.356 77 E CB 0.176 29.908 29.700 0.053 0.000 1.180 77 E HN 0.806 nan 8.360 nan 0.000 0.494 78 G N 3.495 112.319 108.800 0.040 0.000 5.059 78 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.336 78 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.336 78 G C 0.490 175.416 174.900 0.044 0.000 1.364 78 G CA 0.048 45.170 45.100 0.037 0.000 1.020 78 G HN 0.493 nan 8.290 nan 0.000 0.807 79 N N 2.897 121.624 118.700 0.044 0.000 2.416 79 N HA 0.439 5.178 4.740 -0.001 0.000 0.265 79 N C -0.605 174.942 175.510 0.063 0.000 1.195 79 N CA 0.559 53.637 53.050 0.047 0.000 0.943 79 N CB 1.482 39.992 38.487 0.038 0.000 1.115 79 N HN 0.536 nan 8.380 nan 0.000 0.481 80 E N 1.727 121.980 120.200 0.088 0.000 2.283 80 E HA 0.232 4.581 4.350 -0.001 0.000 0.258 80 E C -1.392 175.326 176.600 0.196 0.000 0.893 80 E CA -0.396 56.102 56.400 0.164 0.000 0.798 80 E CB 1.048 30.880 29.700 0.220 0.000 1.242 80 E HN 0.327 nan 8.360 nan 0.000 0.414 81 Q N 3.449 123.342 119.800 0.154 0.000 2.414 81 Q HA 0.354 4.694 4.340 -0.001 0.000 0.256 81 Q C -1.162 174.910 176.000 0.120 0.000 0.974 81 Q CA -0.560 55.336 55.803 0.154 0.000 0.723 81 Q CB 1.142 29.913 28.738 0.054 0.000 1.281 81 Q HN 0.379 nan 8.270 nan 0.000 0.470 82 F N 3.227 123.161 119.950 -0.028 0.000 2.350 82 F HA 0.470 4.997 4.527 -0.000 0.000 0.365 82 F C 0.116 175.894 175.800 -0.036 0.000 1.122 82 F CA -0.673 57.306 58.000 -0.035 0.000 1.139 82 F CB 0.489 39.466 39.000 -0.037 0.000 1.220 82 F HN 0.304 nan 8.300 nan 0.000 0.499 83 I N 2.194 122.811 120.570 0.078 0.000 2.474 83 I HA 0.345 4.515 4.170 -0.001 0.000 0.294 83 I C -0.086 176.030 176.117 -0.002 0.000 1.005 83 I CA -0.696 60.621 61.300 0.028 0.000 1.113 83 I CB 1.929 39.924 38.000 -0.009 0.000 1.289 83 I HN 0.374 nan 8.210 nan 0.000 0.436 84 S N 3.855 119.549 115.700 -0.011 0.000 2.580 84 S HA 0.541 5.011 4.470 -0.001 0.000 0.274 84 S C 0.118 174.681 174.600 -0.062 0.000 1.329 84 S CA -0.783 57.399 58.200 -0.030 0.000 1.036 84 S CB 1.422 64.605 63.200 -0.028 0.000 0.919 84 S HN 0.703 nan 8.310 nan 0.000 0.515 85 A N 1.654 124.430 122.820 -0.073 0.000 2.276 85 A HA 0.514 4.834 4.320 -0.001 0.000 0.300 85 A C 1.198 178.720 177.584 -0.103 0.000 1.235 85 A CA -0.600 51.375 52.037 -0.103 0.000 0.867 85 A CB 0.622 19.566 19.000 -0.093 0.000 1.137 85 A HN 0.756 nan 8.150 nan 0.000 0.527 86 S N 1.788 117.404 115.700 -0.140 0.000 2.335 86 S HA -0.012 4.458 4.470 -0.001 0.000 0.216 86 S C 0.712 175.259 174.600 -0.089 0.000 1.032 86 S CA 1.374 59.503 58.200 -0.118 0.000 1.000 86 S CB -0.245 62.864 63.200 -0.153 0.000 0.928 86 S HN 0.657 nan 8.310 nan 0.000 0.434 87 K N 1.416 121.741 120.400 -0.125 0.000 2.323 87 K HA 0.497 4.817 4.320 -0.001 0.000 0.259 87 K C -1.265 175.344 176.600 0.015 0.000 0.947 87 K CA -0.069 56.202 56.287 -0.028 0.000 0.819 87 K CB 1.946 34.447 32.500 0.002 0.000 1.109 87 K HN -0.014 nan 8.250 nan 0.000 0.429 88 S N 3.073 118.843 115.700 0.116 0.000 2.505 88 S HA 0.403 4.873 4.470 -0.001 0.000 0.280 88 S C -0.139 174.650 174.600 0.316 0.000 1.197 88 S CA -0.684 57.634 58.200 0.196 0.000 1.138 88 S CB -0.298 62.986 63.200 0.140 0.000 1.010 88 S HN 0.425 nan 8.310 nan 0.000 0.480 89 I N 3.288 124.043 120.570 0.308 0.000 2.291 89 I HA 0.204 4.374 4.170 -0.001 0.000 0.292 89 I C -0.011 176.320 176.117 0.357 0.000 1.064 89 I CA -0.441 61.047 61.300 0.315 0.000 1.269 89 I CB 0.657 38.850 38.000 0.323 0.000 1.418 89 I HN 0.204 nan 8.210 nan 0.000 0.485 90 V N 5.974 126.035 119.914 0.245 0.000 2.732 90 V HA 0.056 4.176 4.120 -0.001 0.000 0.297 90 V C 0.735 176.932 176.094 0.172 0.000 1.060 90 V CA -0.558 61.843 62.300 0.170 0.000 1.038 90 V CB 1.031 32.855 31.823 0.000 0.000 1.003 90 V HN 0.592 nan 8.190 nan 0.000 0.481 91 H N 7.359 126.381 119.070 -0.079 0.000 3.034 91 H HA 0.043 4.599 4.556 -0.001 0.000 0.324 91 H C -1.520 173.726 175.328 -0.136 0.000 1.015 91 H CA -1.115 54.697 56.048 -0.394 0.000 1.429 91 H CB 1.562 30.939 29.762 -0.643 0.000 1.429 91 H HN 0.417 nan 8.280 nan 0.000 0.585 92 P HA -0.033 nan 4.420 nan 0.000 0.242 92 P C 0.028 177.290 177.300 -0.063 0.000 1.198 92 P CA 0.544 63.524 63.100 -0.201 0.000 0.756 92 P CB 0.443 31.997 31.700 -0.243 0.000 0.911 93 S N -2.332 113.454 115.700 0.143 0.000 2.993 93 S HA 0.077 4.547 4.470 -0.001 0.000 0.257 93 S C 0.020 174.716 174.600 0.160 0.000 0.997 93 S CA -0.552 57.745 58.200 0.162 0.000 1.191 93 S CB -0.486 62.837 63.200 0.205 0.000 1.143 93 S HN 0.216 nan 8.310 nan 0.000 0.655 94 Y N 3.673 124.026 120.300 0.089 0.000 2.620 94 Y HA 0.233 4.783 4.550 -0.001 0.000 0.330 94 Y C 0.172 176.064 175.900 -0.014 0.000 1.186 94 Y CA 0.214 58.316 58.100 0.003 0.000 1.467 94 Y CB 0.334 38.789 38.460 -0.007 0.000 1.262 94 Y HN 0.100 nan 8.280 nan 0.000 0.550 95 N N 4.288 122.621 118.700 -0.612 0.000 2.469 95 N HA 0.025 4.765 4.740 -0.001 0.000 0.253 95 N C 0.401 175.374 175.510 -0.895 0.000 0.970 95 N CA 0.261 52.948 53.050 -0.606 0.000 0.940 95 N CB 1.356 39.668 38.487 -0.291 0.000 1.128 95 N HN 0.915 nan 8.380 nan 0.000 0.503 96 S N 3.258 118.415 115.700 -0.905 0.000 2.465 96 S HA -0.128 4.342 4.470 -0.001 0.000 0.241 96 S C 1.043 175.468 174.600 -0.292 0.000 1.000 96 S CA 0.879 58.745 58.200 -0.557 0.000 0.964 96 S CB -0.006 63.050 63.200 -0.240 0.000 0.763 96 S HN 0.547 nan 8.310 nan 0.000 0.512 97 N N 1.741 120.267 118.700 -0.290 0.000 2.319 97 N HA 0.023 4.762 4.740 -0.001 0.000 0.189 97 N C 2.082 177.427 175.510 -0.275 0.000 1.042 97 N CA 1.934 54.847 53.050 -0.229 0.000 0.879 97 N CB -1.050 37.329 38.487 -0.180 0.000 1.052 97 N HN 0.673 nan 8.380 nan 0.000 0.446 98 T N -0.777 113.618 114.554 -0.265 0.000 2.951 98 T HA 0.065 4.414 4.350 -0.001 0.000 0.268 98 T C 0.888 175.380 174.700 -0.347 0.000 1.073 98 T CA 0.426 62.357 62.100 -0.282 0.000 1.134 98 T CB -0.340 68.422 68.868 -0.177 0.000 0.884 98 T HN 0.251 nan 8.240 nan 0.000 0.479 99 L N 0.123 121.191 121.223 -0.258 0.000 3.898 99 L HA -0.143 4.197 4.340 -0.001 0.000 0.407 99 L C 0.003 176.902 176.870 0.048 0.000 1.207 99 L CA -0.004 54.788 54.840 -0.081 0.000 0.931 99 L CB -2.471 39.409 42.059 -0.298 0.000 2.014 99 L HN 0.402 nan 8.230 nan 0.000 0.858 100 N N 1.767 120.466 118.700 -0.002 0.000 2.518 100 N HA 0.260 5.000 4.740 -0.001 0.000 0.283 100 N C 0.743 176.310 175.510 0.096 0.000 1.119 100 N CA 0.292 53.377 53.050 0.057 0.000 0.983 100 N CB 0.489 38.982 38.487 0.010 0.000 1.139 100 N HN 0.243 nan 8.380 nan 0.000 0.465 101 N N 1.013 119.764 118.700 0.085 0.000 2.783 101 N HA -0.230 4.510 4.740 -0.001 0.000 0.247 101 N C -1.330 174.121 175.510 -0.098 0.000 1.089 101 N CA 0.486 53.477 53.050 -0.099 0.000 0.690 101 N CB -1.171 37.202 38.487 -0.190 0.000 0.991 101 N HN 0.692 nan 8.380 nan 0.000 0.552 102 D N 1.294 121.692 120.400 -0.004 0.000 2.455 102 D HA 0.438 5.078 4.640 -0.001 0.000 0.234 102 D C -0.103 176.065 176.300 -0.221 0.000 1.224 102 D CA 0.180 54.164 54.000 -0.026 0.000 0.999 102 D CB -0.042 40.848 40.800 0.150 0.000 1.072 102 D HN 0.418 nan 8.370 nan 0.000 0.514 103 I N 3.287 123.665 120.570 -0.319 0.000 2.680 103 I HA 0.326 4.496 4.170 -0.001 0.000 0.291 103 I C -1.756 174.316 176.117 -0.075 0.000 1.244 103 I CA -0.765 60.378 61.300 -0.261 0.000 1.042 103 I CB 1.518 39.214 38.000 -0.507 0.000 1.277 103 I HN 0.254 nan 8.210 nan 0.000 0.423 104 M N 7.868 127.509 119.600 0.069 0.000 2.518 104 M HA 0.584 5.064 4.480 -0.001 0.000 0.300 104 M C -2.193 174.274 176.300 0.278 0.000 1.175 104 M CA -0.674 54.753 55.300 0.212 0.000 0.890 104 M CB 2.339 35.007 32.600 0.113 0.000 1.710 104 M HN 0.484 nan 8.290 nan 0.000 0.453 105 L N 5.242 126.677 121.223 0.354 0.000 2.333 105 L HA 0.600 4.940 4.340 -0.001 0.000 0.280 105 L C -1.124 175.984 176.870 0.397 0.000 1.004 105 L CA -0.655 54.382 54.840 0.328 0.000 0.820 105 L CB 1.960 44.110 42.059 0.152 0.000 1.247 105 L HN 0.695 nan 8.230 nan 0.000 0.416 106 I N 3.384 124.153 120.570 0.331 0.000 2.404 106 I HA 0.352 4.522 4.170 -0.001 0.000 0.293 106 I C -0.229 175.827 176.117 -0.101 0.000 0.992 106 I CA -0.615 60.758 61.300 0.121 0.000 1.149 106 I CB 2.099 40.122 38.000 0.039 0.000 1.315 106 I HN 0.493 nan 8.210 nan 0.000 0.446 107 K N 7.078 127.174 120.400 -0.505 0.000 2.265 107 K HA 0.540 4.859 4.320 -0.001 0.000 0.267 107 K C -1.100 175.194 176.600 -0.509 0.000 0.994 107 K CA -0.586 55.082 56.287 -1.032 0.000 0.860 107 K CB 1.038 32.665 32.500 -1.454 0.000 1.099 107 K HN 0.555 nan 8.250 nan 0.000 0.448 108 L N 5.356 126.332 121.223 -0.411 0.000 2.367 108 L HA 0.116 4.456 4.340 -0.001 0.000 0.275 108 L C 1.635 178.384 176.870 -0.202 0.000 1.129 108 L CA -0.165 54.538 54.840 -0.228 0.000 0.839 108 L CB 0.891 42.857 42.059 -0.154 0.000 1.133 108 L HN 0.821 nan 8.230 nan 0.000 0.453 109 K N 1.899 122.215 120.400 -0.140 0.000 2.077 109 K HA -0.157 4.163 4.320 -0.001 0.000 0.213 109 K C 0.350 176.895 176.600 -0.092 0.000 1.051 109 K CA 1.443 57.667 56.287 -0.106 0.000 0.929 109 K CB 0.183 32.642 32.500 -0.068 0.000 0.715 109 K HN 0.670 nan 8.250 nan 0.000 0.451 110 S N -0.726 114.929 115.700 -0.076 0.000 2.566 110 S HA 0.602 5.072 4.470 -0.001 0.000 0.298 110 S C -1.062 173.502 174.600 -0.059 0.000 1.083 110 S CA -0.756 57.411 58.200 -0.056 0.000 0.978 110 S CB 1.935 65.117 63.200 -0.031 0.000 1.073 110 S HN 0.408 nan 8.310 nan 0.000 0.491 111 A N 1.455 124.250 122.820 -0.043 0.000 2.440 111 A HA 0.646 4.966 4.320 -0.001 0.000 0.251 111 A C 0.566 178.143 177.584 -0.012 0.000 1.089 111 A CA -0.348 51.671 52.037 -0.030 0.000 0.779 111 A CB -0.292 18.702 19.000 -0.010 0.000 1.022 111 A HN 1.068 nan 8.150 nan 0.000 0.492 112 A N 2.313 125.129 122.820 -0.005 0.000 2.386 112 A HA 0.496 4.816 4.320 -0.001 0.000 0.248 112 A C 0.893 178.488 177.584 0.017 0.000 1.082 112 A CA 0.271 52.313 52.037 0.008 0.000 0.789 112 A CB -0.107 18.901 19.000 0.014 0.000 1.025 112 A HN 1.824 nan 8.150 nan 0.000 0.490 113 S N 2.512 118.224 115.700 0.020 0.000 2.681 113 S HA 0.436 4.905 4.470 -0.001 0.000 0.313 113 S C -0.032 174.584 174.600 0.027 0.000 1.137 113 S CA -0.565 57.648 58.200 0.022 0.000 1.045 113 S CB -0.634 62.578 63.200 0.021 0.000 1.208 113 S HN 0.494 nan 8.310 nan 0.000 0.523 114 L N 3.797 125.038 121.223 0.030 0.000 2.467 114 L HA 0.348 4.688 4.340 -0.001 0.000 0.270 114 L C 0.677 177.566 176.870 0.030 0.000 1.205 114 L CA -0.054 54.807 54.840 0.035 0.000 0.828 114 L CB -0.084 41.997 42.059 0.038 0.000 1.101 114 L HN 0.956 nan 8.230 nan 0.000 0.479 115 N N -1.299 117.420 118.700 0.032 0.000 3.297 115 N HA -0.095 4.644 4.740 -0.001 0.000 0.310 115 N C 0.039 175.567 175.510 0.029 0.000 1.309 115 N CA -0.003 53.064 53.050 0.028 0.000 0.802 115 N CB -0.113 38.388 38.487 0.024 0.000 1.751 115 N HN 0.323 nan 8.380 nan 0.000 0.369 116 S N -1.083 114.632 115.700 0.025 0.000 2.447 116 S HA 0.012 4.482 4.470 -0.001 0.000 0.233 116 S C 1.316 175.928 174.600 0.021 0.000 1.006 116 S CA 0.548 58.762 58.200 0.023 0.000 0.957 116 S CB -0.182 63.030 63.200 0.019 0.000 0.773 116 S HN 0.494 nan 8.310 nan 0.000 0.507 117 R N 1.230 121.742 120.500 0.020 0.000 2.041 117 R HA 0.299 4.639 4.340 -0.001 0.000 0.221 117 R C 0.474 176.782 176.300 0.014 0.000 1.196 117 R CA 0.542 56.651 56.100 0.015 0.000 0.969 117 R CB -1.059 29.252 30.300 0.019 0.000 0.858 117 R HN 0.346 nan 8.270 nan 0.000 0.444 118 V N 1.902 121.829 119.914 0.023 0.000 2.364 118 V HA 0.578 4.698 4.120 -0.001 0.000 0.272 118 V C 0.057 176.179 176.094 0.046 0.000 1.036 118 V CA -0.649 61.669 62.300 0.029 0.000 0.880 118 V CB 0.889 32.731 31.823 0.031 0.000 0.991 118 V HN 0.411 nan 8.190 nan 0.000 0.460 119 A N 3.936 126.797 122.820 0.068 0.000 2.515 119 A HA 0.900 5.220 4.320 -0.001 0.000 0.296 119 A C -0.021 177.645 177.584 0.137 0.000 1.094 119 A CA -0.483 51.608 52.037 0.090 0.000 0.718 119 A CB 1.911 20.965 19.000 0.090 0.000 1.307 119 A HN 0.900 nan 8.150 nan 0.000 0.408 120 S N 0.166 115.933 115.700 0.113 0.000 2.632 120 S HA 0.649 5.119 4.470 -0.001 0.000 0.271 120 S C -0.136 174.518 174.600 0.090 0.000 1.260 120 S CA -0.354 57.913 58.200 0.112 0.000 1.010 120 S CB 0.934 64.177 63.200 0.073 0.000 0.965 120 S HN 1.243 nan 8.310 nan 0.000 0.534 121 I N 1.154 121.732 120.570 0.014 0.000 2.498 121 I HA 0.499 4.669 4.170 -0.001 0.000 0.301 121 I C -0.136 175.917 176.117 -0.106 0.000 0.984 121 I CA -0.256 60.938 61.300 -0.176 0.000 1.204 121 I CB 1.785 39.453 38.000 -0.552 0.000 1.362 121 I HN 0.789 nan 8.210 nan 0.000 0.471 122 S N 6.371 122.006 115.700 -0.108 0.000 2.586 122 S HA 0.528 4.998 4.470 -0.001 0.000 0.274 122 S C -0.162 174.400 174.600 -0.063 0.000 1.281 122 S CA -0.654 57.508 58.200 -0.064 0.000 1.035 122 S CB 0.676 63.846 63.200 -0.049 0.000 0.962 122 S HN 0.507 nan 8.310 nan 0.000 0.512 123 L N 4.011 125.212 121.223 -0.036 0.000 2.395 123 L HA 0.375 4.715 4.340 -0.001 0.000 0.269 123 L C -1.782 175.076 176.870 -0.021 0.000 1.133 123 L CA -1.898 52.930 54.840 -0.020 0.000 0.812 123 L CB 0.575 42.630 42.059 -0.008 0.000 1.125 123 L HN 0.393 nan 8.230 nan 0.000 0.452 124 P HA 0.173 nan 4.420 nan 0.000 0.276 124 P C -0.783 176.509 177.300 -0.012 0.000 1.244 124 P CA -0.330 62.759 63.100 -0.019 0.000 0.801 124 P CB 1.258 32.948 31.700 -0.017 0.000 1.006 128 c N 2.572 121.137 118.600 -0.060 0.000 2.644 128 c HA 0.667 5.237 4.570 -0.001 0.000 0.417 128 c C 1.460 175.476 174.090 -0.123 0.000 1.304 128 c CA -0.486 55.786 56.329 -0.094 0.000 2.035 128 c CB -0.742 41.714 42.510 -0.090 0.000 2.673 128 c HN 0.975 nan 8.230 nan 0.000 0.602 129 A N 3.985 126.694 122.820 -0.185 0.000 2.488 129 A HA 0.453 4.773 4.320 -0.001 0.000 0.249 129 A C 0.649 178.122 177.584 -0.185 0.000 1.083 129 A CA 0.079 52.003 52.037 -0.190 0.000 0.768 129 A CB 0.136 18.984 19.000 -0.254 0.000 1.017 129 A HN 0.933 nan 8.150 nan 0.000 0.496 133 G N 0.347 109.126 108.800 -0.036 0.000 2.259 133 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.217 133 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.217 133 G C 0.544 175.427 174.900 -0.029 0.000 1.001 133 G CA 0.489 45.576 45.100 -0.021 0.000 0.627 133 G HN 1.725 nan 8.290 nan 0.000 0.501 134 T N 2.132 116.653 114.554 -0.054 0.000 2.902 134 T HA 0.374 4.724 4.350 -0.001 0.000 0.301 134 T C 0.320 174.991 174.700 -0.048 0.000 1.012 134 T CA 0.568 62.633 62.100 -0.058 0.000 1.151 134 T CB 1.355 70.167 68.868 -0.092 0.000 0.946 134 T HN 0.457 nan 8.240 nan 0.000 0.542 135 Q N 1.621 121.405 119.800 -0.027 0.000 2.267 135 Q HA 0.417 4.757 4.340 -0.001 0.000 0.255 135 Q C -1.000 174.988 176.000 -0.020 0.000 0.923 135 Q CA -0.553 55.243 55.803 -0.012 0.000 0.925 135 Q CB 0.490 29.236 28.738 0.014 0.000 1.195 135 Q HN 0.786 nan 8.270 nan 0.000 0.417 136 c N 2.654 121.239 118.600 -0.024 0.000 3.044 136 c HA 0.618 5.188 4.570 -0.001 0.000 0.315 136 c C -1.048 173.038 174.090 -0.007 0.000 1.320 136 c CA -0.994 55.319 56.329 -0.028 0.000 1.582 136 c CB 1.235 43.711 42.510 -0.056 0.000 2.039 136 c HN 0.813 nan 8.230 nan 0.000 0.466 137 L N 2.217 123.443 121.223 0.005 0.000 2.298 137 L HA 0.685 5.025 4.340 -0.001 0.000 0.284 137 L C -0.788 176.080 176.870 -0.003 0.000 1.013 137 L CA -0.097 54.759 54.840 0.027 0.000 0.824 137 L CB 0.273 42.375 42.059 0.071 0.000 1.221 137 L HN 0.577 nan 8.230 nan 0.000 0.418 138 I N 4.365 124.913 120.570 -0.037 0.000 2.359 138 I HA 0.601 4.771 4.170 -0.001 0.000 0.294 138 I C -0.008 176.068 176.117 -0.069 0.000 0.987 138 I CA -0.272 60.998 61.300 -0.051 0.000 1.225 138 I CB 1.683 39.643 38.000 -0.066 0.000 1.366 138 I HN 0.759 nan 8.210 nan 0.000 0.466 139 S N 3.534 119.192 115.700 -0.070 0.000 2.588 139 S HA 1.006 5.475 4.470 -0.001 0.000 0.275 139 S C -0.516 173.981 174.600 -0.172 0.000 1.130 139 S CA -0.684 57.412 58.200 -0.173 0.000 0.855 139 S CB 2.472 65.532 63.200 -0.233 0.000 1.116 139 S HN 1.098 nan 8.310 nan 0.000 0.472 140 G N -0.276 108.348 108.800 -0.294 0.000 2.316 140 G HA2 0.388 4.348 3.960 -0.001 0.000 0.296 140 G HA3 0.388 4.348 3.960 -0.001 0.000 0.296 140 G C -1.361 173.368 174.900 -0.284 0.000 1.399 140 G CA -0.766 44.198 45.100 -0.225 0.000 0.833 140 G HN 0.638 nan 8.290 nan 0.000 0.565 141 W N 1.087 122.362 121.300 -0.042 0.000 3.102 141 W HA 0.378 5.038 4.660 -0.000 0.000 0.401 141 W C 1.126 177.665 176.519 0.032 0.000 1.070 141 W CA -0.087 57.192 57.345 -0.110 0.000 1.921 141 W CB 0.882 30.110 29.460 -0.386 0.000 1.118 141 W HN 0.817 nan 8.180 nan 0.000 0.647 142 G N 1.319 110.299 108.800 0.300 0.000 2.684 142 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.255 142 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.255 142 G C 0.168 175.191 174.900 0.205 0.000 1.219 142 G CA -0.339 44.983 45.100 0.370 0.000 0.901 142 G HN -0.032 nan 8.290 nan 0.000 0.548 143 N N -0.979 117.721 118.700 0.001 0.000 2.237 143 N HA -0.054 4.685 4.740 -0.001 0.000 0.245 143 N C 1.677 177.091 175.510 -0.161 0.000 1.239 143 N CA 0.943 53.720 53.050 -0.455 0.000 0.842 143 N CB 0.831 38.964 38.487 -0.590 0.000 1.089 143 N HN 0.493 nan 8.380 nan 0.000 0.454 144 T N -0.241 114.219 114.554 -0.157 0.000 3.034 144 T HA 0.163 4.512 4.350 -0.001 0.000 0.248 144 T C 0.551 175.215 174.700 -0.060 0.000 1.040 144 T CA 0.226 62.284 62.100 -0.070 0.000 1.107 144 T CB 0.095 68.938 68.868 -0.040 0.000 0.932 144 T HN 0.334 nan 8.240 nan 0.000 0.474 145 K N 2.381 122.727 120.400 -0.089 0.000 2.270 145 K HA 0.315 4.635 4.320 -0.001 0.000 0.276 145 K C 1.328 177.902 176.600 -0.044 0.000 1.023 145 K CA 0.134 56.387 56.287 -0.057 0.000 0.955 145 K CB 1.202 33.666 32.500 -0.059 0.000 0.975 145 K HN 0.341 nan 8.250 nan 0.000 0.471 146 S N 0.835 116.525 115.700 -0.016 0.000 2.357 146 S HA -0.062 4.408 4.470 -0.001 0.000 0.221 146 S C 0.631 175.230 174.600 -0.001 0.000 1.031 146 S CA 0.380 58.580 58.200 -0.000 0.000 0.982 146 S CB 0.201 63.408 63.200 0.012 0.000 0.853 146 S HN 0.386 nan 8.310 nan 0.000 0.458 147 S N 1.271 116.969 115.700 -0.004 0.000 2.566 147 S HA 0.730 5.199 4.470 -0.001 0.000 0.324 147 S C 0.077 174.672 174.600 -0.008 0.000 1.081 147 S CA -0.218 57.983 58.200 0.000 0.000 1.105 147 S CB 0.885 64.089 63.200 0.006 0.000 0.981 147 S HN 1.114 nan 8.310 nan 0.000 0.464 148 G N 2.137 110.931 108.800 -0.010 0.000 2.570 148 G HA2 0.062 4.021 3.960 -0.001 0.000 0.686 148 G HA3 0.062 4.021 3.960 -0.001 0.000 0.686 148 G C -0.570 174.301 174.900 -0.049 0.000 1.257 148 G CA -0.660 44.432 45.100 -0.014 0.000 0.846 148 G HN 0.903 nan 8.290 nan 0.000 0.627 149 T N -1.655 112.874 114.554 -0.042 0.000 2.758 149 T HA 0.711 5.061 4.350 -0.001 0.000 0.285 149 T C 0.123 174.753 174.700 -0.116 0.000 0.981 149 T CA 0.067 62.094 62.100 -0.122 0.000 0.965 149 T CB 1.865 70.764 68.868 0.053 0.000 0.927 149 T HN 1.775 nan 8.240 nan 0.000 0.448 150 S N 2.947 118.497 115.700 -0.250 0.000 2.312 150 S HA 0.348 4.817 4.470 -0.001 0.000 0.173 150 S C -1.280 173.218 174.600 -0.169 0.000 1.488 150 S CA -0.750 57.380 58.200 -0.117 0.000 1.239 150 S CB -0.217 62.941 63.200 -0.069 0.000 1.215 150 S HN 0.640 nan 8.310 nan 0.000 0.438 151 Y N 4.550 124.880 120.300 0.051 0.000 2.531 151 Y HA 0.312 4.862 4.550 -0.001 0.000 0.347 151 Y C -1.448 174.488 175.900 0.060 0.000 1.024 151 Y CA -1.626 56.513 58.100 0.064 0.000 1.306 151 Y CB 0.312 38.814 38.460 0.071 0.000 1.149 151 Y HN 0.449 nan 8.280 nan 0.000 0.527 152 P HA 0.046 nan 4.420 nan 0.000 0.271 152 P C -0.385 177.034 177.300 0.197 0.000 1.218 152 P CA -0.067 63.123 63.100 0.150 0.000 0.780 152 P CB 1.608 33.375 31.700 0.111 0.000 0.901 153 D N -0.043 120.448 120.400 0.152 0.000 2.183 153 D HA -0.033 4.606 4.640 -0.001 0.000 0.205 153 D C 0.646 177.101 176.300 0.259 0.000 0.962 153 D CA 0.855 54.933 54.000 0.130 0.000 0.849 153 D CB -0.013 40.834 40.800 0.078 0.000 0.978 153 D HN 0.277 nan 8.370 nan 0.000 0.488 154 V N -0.460 119.603 119.914 0.249 0.000 2.837 154 V HA 0.386 4.505 4.120 -0.001 0.000 0.310 154 V C 0.072 176.222 176.094 0.094 0.000 1.059 154 V CA -1.349 61.103 62.300 0.253 0.000 1.004 154 V CB 1.478 33.364 31.823 0.104 0.000 1.045 154 V HN -0.079 nan 8.190 nan 0.000 0.465 155 L N 3.497 124.618 121.223 -0.170 0.000 2.455 155 L HA 0.362 4.701 4.340 -0.001 0.000 0.272 155 L C 0.254 176.860 176.870 -0.440 0.000 1.174 155 L CA 0.712 55.098 54.840 -0.757 0.000 0.869 155 L CB -0.119 41.463 42.059 -0.795 0.000 1.130 155 L HN 0.725 nan 8.230 nan 0.000 0.474 156 K N 4.128 124.258 120.400 -0.450 0.000 2.156 156 K HA 0.513 4.833 4.320 -0.001 0.000 0.254 156 K C -0.975 175.347 176.600 -0.463 0.000 0.950 156 K CA -0.427 55.639 56.287 -0.368 0.000 0.849 156 K CB 1.653 34.015 32.500 -0.230 0.000 1.100 156 K HN 0.595 nan 8.250 nan 0.000 0.434 157 c N 1.690 119.873 118.600 -0.695 0.000 2.707 157 c HA 0.681 5.250 4.570 -0.001 0.000 0.313 157 c C -1.003 172.722 174.090 -0.609 0.000 1.209 157 c CA -0.806 55.080 56.329 -0.737 0.000 1.635 157 c CB 1.308 43.206 42.510 -1.019 0.000 2.206 157 c HN 0.726 nan 8.230 nan 0.000 0.485 158 L N 3.049 124.154 121.223 -0.196 0.000 2.516 158 L HA 0.507 4.847 4.340 -0.001 0.000 0.267 158 L C -1.081 175.863 176.870 0.122 0.000 0.957 158 L CA -0.232 54.636 54.840 0.047 0.000 0.860 158 L CB 1.112 43.193 42.059 0.037 0.000 1.265 158 L HN 0.496 nan 8.230 nan 0.000 0.403 159 K N 3.891 124.430 120.400 0.231 0.000 2.205 159 K HA 0.875 5.195 4.320 -0.001 0.000 0.279 159 K C -0.620 176.078 176.600 0.164 0.000 1.027 159 K CA -0.206 56.186 56.287 0.175 0.000 0.932 159 K CB 1.610 34.221 32.500 0.184 0.000 1.032 159 K HN 0.767 nan 8.250 nan 0.000 0.466 160 A N 4.191 127.033 122.820 0.038 0.000 2.594 160 A HA 0.586 4.906 4.320 -0.001 0.000 0.296 160 A C -2.824 174.684 177.584 -0.126 0.000 1.061 160 A CA -1.165 50.787 52.037 -0.143 0.000 0.689 160 A CB 1.942 20.775 19.000 -0.278 0.000 1.280 160 A HN 0.427 nan 8.150 nan 0.000 0.406 161 P HA 0.589 nan 4.420 nan 0.000 0.284 161 P C -0.760 176.497 177.300 -0.073 0.000 1.287 161 P CA -0.564 62.490 63.100 -0.076 0.000 0.824 161 P CB 1.082 32.767 31.700 -0.024 0.000 1.180 162 I N 1.195 121.740 120.570 -0.042 0.000 2.312 162 I HA 0.169 4.338 4.170 -0.001 0.000 0.291 162 I C 0.761 176.884 176.117 0.011 0.000 1.031 162 I CA -0.630 60.666 61.300 -0.006 0.000 1.293 162 I CB 0.268 38.189 38.000 -0.131 0.000 1.403 162 I HN 0.079 nan 8.210 nan 0.000 0.484 163 L N 5.228 126.487 121.223 0.060 0.000 2.466 163 L HA 0.264 4.604 4.340 -0.001 0.000 0.257 163 L C 0.757 177.660 176.870 0.055 0.000 1.189 163 L CA -0.596 54.274 54.840 0.050 0.000 0.813 163 L CB 0.433 42.528 42.059 0.061 0.000 1.118 163 L HN 0.595 nan 8.230 nan 0.000 0.471 164 S N -1.277 114.448 115.700 0.041 0.000 2.531 164 S HA -0.012 4.457 4.470 -0.001 0.000 0.279 164 S C 0.581 175.213 174.600 0.055 0.000 1.305 164 S CA -0.614 57.607 58.200 0.035 0.000 1.058 164 S CB 1.193 64.408 63.200 0.025 0.000 0.899 164 S HN 0.743 nan 8.310 nan 0.000 0.493 165 D N 3.178 123.612 120.400 0.056 0.000 2.220 165 D HA -0.233 4.406 4.640 -0.001 0.000 0.198 165 D C 1.925 178.265 176.300 0.066 0.000 1.001 165 D CA 2.180 56.223 54.000 0.072 0.000 0.875 165 D CB -0.197 40.638 40.800 0.058 0.000 0.921 165 D HN 0.680 nan 8.370 nan 0.000 0.454 166 S N -1.159 114.570 115.700 0.049 0.000 2.338 166 S HA -0.137 4.332 4.470 -0.001 0.000 0.218 166 S C 2.198 176.823 174.600 0.042 0.000 1.032 166 S CA 1.217 59.442 58.200 0.041 0.000 0.999 166 S CB -0.733 62.484 63.200 0.029 0.000 0.905 166 S HN 0.181 nan 8.310 nan 0.000 0.439 167 S N 0.843 116.566 115.700 0.038 0.000 2.400 167 S HA -0.118 4.351 4.470 -0.001 0.000 0.232 167 S C 2.108 176.733 174.600 0.041 0.000 1.025 167 S CA 0.954 59.172 58.200 0.031 0.000 0.993 167 S CB -0.986 62.232 63.200 0.030 0.000 0.808 167 S HN 0.700 nan 8.310 nan 0.000 0.478 168 c N 2.129 120.773 118.600 0.074 0.000 2.548 168 c HA -0.036 4.534 4.570 -0.001 0.000 0.284 168 c C 2.561 176.733 174.090 0.137 0.000 1.252 168 c CA 0.934 57.335 56.329 0.120 0.000 1.725 168 c CB -1.054 41.535 42.510 0.130 0.000 2.098 168 c HN 0.537 nan 8.230 nan 0.000 0.471 169 K N 0.951 121.421 120.400 0.116 0.000 2.113 169 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 169 K C 2.157 178.806 176.600 0.082 0.000 1.047 169 K CA 2.034 58.391 56.287 0.117 0.000 0.928 169 K CB -0.236 32.317 32.500 0.088 0.000 0.716 169 K HN 0.757 nan 8.250 nan 0.000 0.446 170 S N 0.634 116.359 115.700 0.042 0.000 2.383 170 S HA -0.091 4.378 4.470 -0.001 0.000 0.227 170 S C 2.244 176.816 174.600 -0.047 0.000 1.026 170 S CA 0.886 59.090 58.200 0.006 0.000 0.981 170 S CB -0.210 62.990 63.200 -0.001 0.000 0.818 170 S HN 0.318 nan 8.310 nan 0.000 0.472 171 A N 0.600 123.360 122.820 -0.100 0.000 1.898 171 A HA 0.178 4.497 4.320 -0.001 0.000 0.216 171 A C 0.639 177.904 177.584 -0.531 0.000 1.181 171 A CA 0.616 52.448 52.037 -0.341 0.000 0.620 171 A CB -0.528 18.213 19.000 -0.432 0.000 0.819 171 A HN 0.653 nan 8.150 nan 0.000 0.442 172 Y N 0.379 120.713 120.300 0.057 0.000 2.658 172 Y HA 0.290 4.840 4.550 -0.001 0.000 0.362 172 Y C -2.399 173.566 175.900 0.109 0.000 1.017 172 Y CA -2.952 55.216 58.100 0.114 0.000 1.134 172 Y CB 0.442 39.015 38.460 0.188 0.000 1.144 172 Y HN 0.150 nan 8.280 nan 0.000 0.655 173 P HA -0.160 nan 4.420 nan 0.000 0.252 173 P C 1.138 178.509 177.300 0.118 0.000 1.147 173 P CA 2.252 65.417 63.100 0.108 0.000 0.779 173 P CB 0.602 32.342 31.700 0.067 0.000 0.733 174 G N 4.084 112.947 108.800 0.106 0.000 2.530 174 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.247 174 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.247 174 G C 1.207 176.173 174.900 0.110 0.000 1.067 174 G CA 0.671 45.825 45.100 0.089 0.000 0.650 174 G HN 0.511 nan 8.290 nan 0.000 0.531 175 Q N -0.133 119.758 119.800 0.153 0.000 2.197 175 Q HA -0.006 4.333 4.340 -0.001 0.000 0.207 175 Q C 1.098 177.240 176.000 0.237 0.000 0.984 175 Q CA 0.920 56.825 55.803 0.170 0.000 0.869 175 Q CB -0.080 28.808 28.738 0.251 0.000 0.906 175 Q HN 0.565 nan 8.270 nan 0.000 0.426 176 I N 2.970 123.697 120.570 0.261 0.000 2.483 176 I HA -0.030 4.140 4.170 -0.001 0.000 0.291 176 I C 1.040 177.253 176.117 0.159 0.000 1.112 176 I CA 0.572 62.009 61.300 0.227 0.000 1.350 176 I CB -0.734 37.381 38.000 0.190 0.000 1.419 176 I HN 0.157 nan 8.210 nan 0.000 0.523 177 T N 2.148 116.796 114.554 0.156 0.000 2.771 177 T HA 0.203 4.552 4.350 -0.001 0.000 0.290 177 T C 1.323 176.087 174.700 0.107 0.000 1.005 177 T CA -0.183 61.984 62.100 0.111 0.000 0.944 177 T CB 0.715 69.642 68.868 0.098 0.000 1.147 177 T HN 0.563 nan 8.240 nan 0.000 0.534 178 S N -0.032 115.714 115.700 0.077 0.000 2.515 178 S HA -0.014 4.456 4.470 -0.001 0.000 0.231 178 S C 1.049 175.700 174.600 0.083 0.000 0.987 178 S CA -0.032 58.207 58.200 0.066 0.000 0.936 178 S CB -0.508 62.709 63.200 0.028 0.000 0.766 178 S HN 0.682 nan 8.310 nan 0.000 0.528 179 N N 0.949 119.717 118.700 0.112 0.000 2.251 179 N HA 0.380 5.119 4.740 -0.001 0.000 0.217 179 N C -0.337 175.311 175.510 0.229 0.000 1.124 179 N CA 0.234 53.388 53.050 0.173 0.000 0.843 179 N CB 0.166 38.782 38.487 0.214 0.000 1.024 179 N HN 0.521 nan 8.380 nan 0.000 0.501 180 M N 0.239 119.959 119.600 0.201 0.000 2.619 180 M HA 0.507 4.987 4.480 -0.001 0.000 0.297 180 M C -1.347 175.100 176.300 0.245 0.000 1.229 180 M CA -1.068 54.331 55.300 0.167 0.000 0.860 180 M CB 2.661 35.341 32.600 0.133 0.000 1.741 180 M HN -0.026 nan 8.290 nan 0.000 0.462 181 F N -0.786 119.194 119.950 0.050 0.000 2.635 181 F HA 0.669 5.196 4.527 -0.000 0.000 0.314 181 F C -1.716 174.122 175.800 0.063 0.000 1.119 181 F CA -1.233 56.797 58.000 0.050 0.000 1.000 181 F CB 0.489 39.519 39.000 0.050 0.000 1.278 181 F HN 0.505 nan 8.300 nan 0.000 0.446 182 c N 3.045 121.795 118.600 0.249 0.000 2.405 182 c HA 0.919 5.489 4.570 -0.001 0.000 0.365 182 c C 0.276 174.525 174.090 0.265 0.000 1.233 182 c CA 0.120 56.540 56.329 0.151 0.000 2.230 182 c CB 0.412 42.991 42.510 0.115 0.000 2.443 182 c HN 1.092 nan 8.230 nan 0.000 0.556 183 A N 2.714 125.663 122.820 0.215 0.000 2.530 183 A HA 0.602 4.922 4.320 -0.001 0.000 0.279 183 A C -1.342 176.242 177.584 -0.000 0.000 1.109 183 A CA -0.385 51.707 52.037 0.092 0.000 0.763 183 A CB 0.254 19.232 19.000 -0.038 0.000 1.257 183 A HN 0.818 nan 8.150 nan 0.000 0.424 184 Y N 2.926 123.261 120.300 0.058 0.000 2.383 184 Y HA 0.272 4.822 4.550 -0.001 0.000 0.344 184 Y C 1.381 177.301 175.900 0.034 0.000 0.986 184 Y CA -0.454 57.671 58.100 0.041 0.000 1.175 184 Y CB 1.104 39.584 38.460 0.034 0.000 1.152 184 Y HN 0.672 nan 8.280 nan 0.000 0.511 185 L N 1.743 123.056 121.223 0.150 0.000 2.187 185 L HA -0.226 4.114 4.340 -0.001 0.000 0.213 185 L C 2.379 179.300 176.870 0.085 0.000 1.100 185 L CA 1.484 56.376 54.840 0.086 0.000 0.765 185 L CB -0.112 41.980 42.059 0.056 0.000 0.904 185 L HN 0.756 nan 8.230 nan 0.000 0.437 186 E N 0.422 120.690 120.200 0.112 0.000 2.106 186 E HA -0.050 4.300 4.350 -0.001 0.000 0.192 186 E C 0.695 177.341 176.600 0.076 0.000 0.984 186 E CA 0.672 57.116 56.400 0.073 0.000 0.806 186 E CB 0.195 29.925 29.700 0.051 0.000 0.750 186 E HN 0.385 nan 8.360 nan 0.000 0.458 187 G N 1.240 110.116 108.800 0.127 0.000 3.434 187 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.686 187 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.686 187 G C -1.105 173.858 174.900 0.106 0.000 1.099 187 G CA -0.212 44.957 45.100 0.115 0.000 0.931 187 G HN 0.248 nan 8.290 nan 0.000 0.520 188 K N 0.495 121.006 120.400 0.184 0.000 7.323 188 K HA 0.012 4.332 4.320 -0.001 0.000 0.689 188 K C -0.507 176.219 176.600 0.210 0.000 2.565 188 K CA 1.496 57.923 56.287 0.232 0.000 1.883 188 K CB -0.123 32.612 32.500 0.392 0.000 1.982 188 K HN 1.218 nan 8.250 nan 0.000 0.295 189 D N 0.167 120.645 120.400 0.130 0.000 2.798 189 D HA 0.207 4.846 4.640 -0.001 0.000 0.265 189 D C -0.838 175.512 176.300 0.084 0.000 1.223 189 D CA 0.197 54.256 54.000 0.099 0.000 0.743 189 D CB 1.153 42.000 40.800 0.079 0.000 1.276 189 D HN 0.347 nan 8.370 nan 0.000 0.421 190 S N -0.046 115.714 115.700 0.100 0.000 2.634 190 S HA 0.711 5.180 4.470 -0.001 0.000 0.261 190 S C 0.209 174.842 174.600 0.054 0.000 1.271 190 S CA -0.429 57.824 58.200 0.089 0.000 0.985 190 S CB 1.283 64.570 63.200 0.145 0.000 0.968 190 S HN 0.775 nan 8.310 nan 0.000 0.568 191 c N -0.518 118.123 118.600 0.068 0.000 3.295 191 c HA 0.446 5.016 4.570 -0.001 0.000 0.341 191 c C -1.501 172.670 174.090 0.134 0.000 1.418 191 c CA -0.592 55.781 56.329 0.074 0.000 1.240 191 c CB 0.875 43.412 42.510 0.045 0.000 1.562 191 c HN 0.992 nan 8.230 nan 0.000 0.457 192 Q N 1.146 121.039 119.800 0.156 0.000 2.478 192 Q HA 0.381 4.721 4.340 -0.001 0.000 0.323 192 Q C 1.017 177.247 176.000 0.384 0.000 1.087 192 Q CA 2.172 58.122 55.803 0.246 0.000 1.056 192 Q CB -0.168 28.722 28.738 0.252 0.000 1.018 192 Q HN 1.571 nan 8.270 nan 0.000 0.387 193 G N 2.617 111.619 108.800 0.338 0.000 2.253 193 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.209 193 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.209 193 G C 0.443 175.556 174.900 0.355 0.000 0.997 193 G CA 0.032 45.371 45.100 0.398 0.000 0.640 193 G HN 0.586 nan 8.290 nan 0.000 0.496 194 D N 1.069 121.617 120.400 0.248 0.000 2.350 194 D HA 0.246 4.886 4.640 -0.001 0.000 0.213 194 D C 1.360 177.733 176.300 0.122 0.000 1.031 194 D CA 0.559 54.669 54.000 0.184 0.000 0.861 194 D CB 0.280 41.162 40.800 0.138 0.000 0.926 194 D HN 0.323 nan 8.370 nan 0.000 0.520 195 S N -0.559 115.207 115.700 0.110 0.000 2.554 195 S HA 0.258 4.727 4.470 -0.001 0.000 0.290 195 S C 1.611 176.183 174.600 -0.046 0.000 1.309 195 S CA 0.952 59.187 58.200 0.058 0.000 1.047 195 S CB 0.819 64.086 63.200 0.112 0.000 0.828 195 S HN 0.481 nan 8.310 nan 0.000 0.509 196 G N 1.890 110.647 108.800 -0.071 0.000 2.267 196 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.257 196 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.257 196 G C 0.498 175.396 174.900 -0.003 0.000 0.998 196 G CA 0.175 45.224 45.100 -0.085 0.000 0.620 196 G HN 1.171 nan 8.290 nan 0.000 0.529 197 G N 1.121 109.945 108.800 0.040 0.000 2.664 197 G HA2 0.501 4.461 3.960 -0.001 0.000 0.242 197 G HA3 0.501 4.461 3.960 -0.001 0.000 0.242 197 G C -1.681 173.272 174.900 0.088 0.000 1.225 197 G CA 0.101 45.244 45.100 0.071 0.000 0.849 197 G HN 0.437 nan 8.290 nan 0.000 0.581 198 P HA 0.361 nan 4.420 nan 0.000 0.284 198 P C -0.899 176.438 177.300 0.062 0.000 1.258 198 P CA -0.524 62.638 63.100 0.103 0.000 0.824 198 P CB 2.101 33.921 31.700 0.200 0.000 1.038 199 V N 2.937 122.866 119.914 0.024 0.000 2.340 199 V HA 0.147 4.267 4.120 -0.001 0.000 0.277 199 V C 0.147 176.233 176.094 -0.014 0.000 1.017 199 V CA -0.620 61.661 62.300 -0.032 0.000 0.820 199 V CB 1.641 33.407 31.823 -0.094 0.000 1.028 199 V HN 0.261 nan 8.190 nan 0.000 0.436 200 V N 3.616 123.515 119.914 -0.026 0.000 2.439 200 V HA 0.443 4.563 4.120 -0.001 0.000 0.282 200 V C -0.024 176.045 176.094 -0.043 0.000 1.039 200 V CA -0.324 61.937 62.300 -0.066 0.000 0.913 200 V CB 1.532 33.289 31.823 -0.110 0.000 0.983 200 V HN 0.913 nan 8.190 nan 0.000 0.460 201 c N 2.931 121.496 118.600 -0.058 0.000 2.381 201 c HA 0.529 5.098 4.570 -0.001 0.000 0.328 201 c C 0.726 174.785 174.090 -0.052 0.000 1.190 201 c CA -0.817 55.480 56.329 -0.054 0.000 1.369 201 c CB 0.228 42.689 42.510 -0.081 0.000 2.029 201 c HN 1.049 nan 8.230 nan 0.000 0.448 202 S N 1.395 117.073 115.700 -0.035 0.000 3.706 202 S HA -0.108 4.361 4.470 -0.001 0.000 0.363 202 S C 1.240 175.818 174.600 -0.036 0.000 0.999 202 S CA 1.469 59.651 58.200 -0.030 0.000 1.143 202 S CB -1.545 61.634 63.200 -0.035 0.000 0.902 202 S HN 2.443 nan 8.310 nan 0.000 0.476 203 G N -0.670 108.107 108.800 -0.038 0.000 2.189 203 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.267 203 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.267 203 G C 0.128 174.970 174.900 -0.096 0.000 0.975 203 G CA 1.067 46.133 45.100 -0.055 0.000 0.644 203 G HN 0.607 nan 8.290 nan 0.000 0.537 210 Q N 1.895 121.708 119.800 0.020 0.000 2.204 210 Q HA 0.482 4.822 4.340 -0.001 0.000 0.198 210 Q C 0.707 176.881 176.000 0.289 0.000 0.946 210 Q CA 1.124 56.966 55.803 0.066 0.000 0.859 210 Q CB 0.882 29.586 28.738 -0.056 0.000 0.946 210 Q HN 0.764 nan 8.270 nan 0.000 0.474 211 G N -0.327 108.667 108.800 0.324 0.000 2.690 211 G HA2 0.636 4.595 3.960 -0.001 0.000 0.291 211 G HA3 0.636 4.595 3.960 -0.001 0.000 0.291 211 G C -1.343 173.652 174.900 0.159 0.000 1.403 211 G CA -0.664 44.650 45.100 0.356 0.000 0.864 211 G HN 0.019 nan 8.290 nan 0.000 0.480 212 I N 0.746 121.397 120.570 0.134 0.000 2.433 212 I HA 0.279 4.449 4.170 -0.001 0.000 0.292 212 I C 0.158 176.378 176.117 0.171 0.000 1.001 212 I CA -1.132 60.238 61.300 0.116 0.000 1.119 212 I CB 2.217 40.248 38.000 0.052 0.000 1.289 212 I HN 0.113 nan 8.210 nan 0.000 0.438 213 V N 5.208 125.252 119.914 0.217 0.000 2.509 213 V HA -0.053 4.066 4.120 -0.001 0.000 0.297 213 V C 0.814 176.900 176.094 -0.013 0.000 1.014 213 V CA 0.805 63.185 62.300 0.133 0.000 1.127 213 V CB 0.640 32.553 31.823 0.150 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 5.039 120.617 115.700 -0.203 0.000 3.226 214 S HA 0.399 4.868 4.470 -0.001 0.000 0.195 214 S C -0.037 174.617 174.600 0.090 0.000 0.793 214 S CA -0.019 58.217 58.200 0.059 0.000 0.816 214 S CB 0.527 63.785 63.200 0.097 0.000 0.847 214 S HN 0.866 nan 8.310 nan 0.000 0.630 215 W N 0.125 121.250 121.300 -0.292 0.000 3.018 215 W HA 0.687 5.347 4.660 -0.000 0.000 0.382 215 W C -0.260 176.054 176.519 -0.342 0.000 1.161 215 W CA -0.430 56.749 57.345 -0.277 0.000 1.144 215 W CB 0.289 29.589 29.460 -0.266 0.000 1.499 215 W HN 0.723 nan 8.180 nan 0.000 0.596 216 G N 0.150 108.918 108.800 -0.054 0.000 2.313 216 G HA2 0.397 4.357 3.960 -0.001 0.000 0.296 216 G HA3 0.397 4.357 3.960 -0.001 0.000 0.296 216 G C -1.708 173.269 174.900 0.129 0.000 1.356 216 G CA -0.671 44.296 45.100 -0.221 0.000 0.833 216 G HN 0.556 nan 8.290 nan 0.000 0.552 220 c N 0.178 118.808 118.600 0.050 0.000 3.236 220 c HA 0.809 5.379 4.570 -0.001 0.000 0.208 220 c C -0.306 173.812 174.090 0.047 0.000 1.879 220 c CA -0.293 56.062 56.329 0.043 0.000 1.262 220 c CB -0.367 42.163 42.510 0.033 0.000 2.186 220 c HN 0.672 nan 8.230 nan 0.000 0.552 221 Q N 0.891 120.725 119.800 0.057 0.000 2.978 221 Q HA 0.149 4.489 4.340 -0.001 0.000 0.207 221 Q C -0.786 175.239 176.000 0.041 0.000 1.007 221 Q CA -0.196 55.635 55.803 0.046 0.000 1.100 221 Q CB 0.763 29.530 28.738 0.048 0.000 1.971 221 Q HN 0.496 nan 8.270 nan 0.000 0.536 222 K N 1.977 122.396 120.400 0.031 0.000 2.527 222 K HA 0.017 4.336 4.320 -0.001 0.000 0.278 222 K C -0.154 176.446 176.600 0.001 0.000 0.981 222 K CA 0.616 56.917 56.287 0.024 0.000 1.009 222 K CB 0.237 32.747 32.500 0.017 0.000 0.895 222 K HN 0.712 nan 8.250 nan 0.000 0.493 223 N N 1.571 120.268 118.700 -0.005 0.000 2.678 223 N HA -0.176 4.564 4.740 -0.001 0.000 0.250 223 N C -1.254 174.187 175.510 -0.115 0.000 1.136 223 N CA 1.213 54.234 53.050 -0.049 0.000 0.757 223 N CB -0.452 38.000 38.487 -0.058 0.000 1.135 223 N HN 0.519 nan 8.380 nan 0.000 0.565 224 K N -0.340 120.027 120.400 -0.054 0.000 2.687 224 K HA 0.382 4.701 4.320 -0.001 0.000 0.197 224 K C -2.577 174.086 176.600 0.105 0.000 1.049 224 K CA -1.348 54.918 56.287 -0.034 0.000 1.030 224 K CB 1.928 34.449 32.500 0.035 0.000 1.261 224 K HN 0.050 nan 8.250 nan 0.000 0.565 225 P HA 0.128 nan 4.420 nan 0.000 0.276 225 P C 0.429 177.757 177.300 0.046 0.000 1.252 225 P CA -0.340 62.819 63.100 0.098 0.000 0.802 225 P CB 0.744 32.497 31.700 0.088 0.000 1.035 226 G N 0.096 108.878 108.800 -0.030 0.000 2.483 226 G HA2 0.404 4.364 3.960 -0.001 0.000 0.248 226 G HA3 0.404 4.364 3.960 -0.001 0.000 0.248 226 G C -0.717 173.860 174.900 -0.539 0.000 1.248 226 G CA -0.245 44.679 45.100 -0.294 0.000 0.838 226 G HN 0.339 nan 8.290 nan 0.000 0.566 227 V N 2.065 121.345 119.914 -1.056 0.000 2.483 227 V HA 0.505 4.624 4.120 -0.001 0.000 0.295 227 V C -0.831 174.491 176.094 -1.287 0.000 1.035 227 V CA -0.503 61.122 62.300 -1.126 0.000 0.896 227 V CB 0.909 31.645 31.823 -1.811 0.000 0.986 227 V HN 0.658 nan 8.190 nan 0.000 0.447 228 Y N 0.621 120.471 120.300 -0.750 0.000 2.545 228 Y HA 0.493 5.043 4.550 -0.000 0.000 0.348 228 Y C 0.661 176.220 175.900 -0.567 0.000 1.002 228 Y CA -0.969 56.696 58.100 -0.725 0.000 1.039 228 Y CB 1.882 39.682 38.460 -1.100 0.000 1.271 228 Y HN 0.508 nan 8.280 nan 0.000 0.467 229 T N 1.883 116.380 114.554 -0.095 0.000 2.851 229 T HA 0.100 4.450 4.350 -0.001 0.000 0.298 229 T C 0.019 174.873 174.700 0.257 0.000 0.977 229 T CA -0.649 61.496 62.100 0.076 0.000 1.126 229 T CB 0.257 69.153 68.868 0.047 0.000 0.916 229 T HN 0.366 nan 8.240 nan 0.000 0.529 230 K N 3.579 124.228 120.400 0.415 0.000 2.095 230 K HA 0.138 4.457 4.320 -0.001 0.000 0.258 230 K C 1.104 177.960 176.600 0.428 0.000 1.120 230 K CA -0.280 56.310 56.287 0.505 0.000 1.026 230 K CB -0.300 32.418 32.500 0.363 0.000 1.256 230 K HN 0.406 nan 8.250 nan 0.000 0.360 231 V N 2.722 122.859 119.914 0.371 0.000 2.568 231 V HA -0.369 3.751 4.120 -0.001 0.000 0.253 231 V C 2.326 178.579 176.094 0.264 0.000 1.072 231 V CA 1.911 64.404 62.300 0.321 0.000 1.084 231 V CB -1.001 30.944 31.823 0.204 0.000 0.676 231 V HN 0.966 nan 8.190 nan 0.000 0.469 232 c N 0.518 119.214 118.600 0.160 0.000 2.422 232 c HA -0.113 4.457 4.570 -0.001 0.000 0.279 232 c C 2.386 176.500 174.090 0.040 0.000 1.305 232 c CA 0.858 57.231 56.329 0.073 0.000 1.757 232 c CB -1.552 40.965 42.510 0.012 0.000 1.962 232 c HN 0.577 nan 8.230 nan 0.000 0.499 233 N N 0.496 119.189 118.700 -0.011 0.000 2.396 233 N HA -0.005 4.735 4.740 -0.001 0.000 0.180 233 N C 0.976 176.284 175.510 -0.336 0.000 1.028 233 N CA 1.210 54.123 53.050 -0.229 0.000 0.893 233 N CB -0.482 37.752 38.487 -0.422 0.000 0.967 233 N HN 0.786 nan 8.380 nan 0.000 0.440 234 Y N -0.761 119.603 120.300 0.106 0.000 2.458 234 Y HA 0.226 4.775 4.550 -0.001 0.000 0.256 234 Y C 1.901 177.932 175.900 0.219 0.000 1.159 234 Y CA -0.325 57.892 58.100 0.195 0.000 1.261 234 Y CB 0.072 38.664 38.460 0.220 0.000 1.119 234 Y HN -0.214 nan 8.280 nan 0.000 0.524 235 V N -0.457 119.589 119.914 0.220 0.000 2.278 235 V HA -0.372 3.748 4.120 -0.001 0.000 0.251 235 V C 2.141 178.300 176.094 0.108 0.000 1.062 235 V CA 2.474 64.854 62.300 0.133 0.000 1.038 235 V CB -0.869 30.993 31.823 0.066 0.000 0.646 235 V HN 0.411 nan 8.190 nan 0.000 0.447 236 S N -1.393 114.376 115.700 0.115 0.000 2.353 236 S HA -0.282 4.188 4.470 -0.001 0.000 0.222 236 S C 1.486 176.160 174.600 0.124 0.000 1.035 236 S CA 1.898 60.152 58.200 0.090 0.000 1.025 236 S CB -0.614 62.638 63.200 0.088 0.000 0.902 236 S HN 0.762 nan 8.310 nan 0.000 0.440 237 W N 2.652 123.993 121.300 0.067 0.000 2.317 237 W HA -0.178 4.482 4.660 -0.001 0.000 0.318 237 W C 1.750 178.282 176.519 0.022 0.000 1.227 237 W CA 1.300 58.696 57.345 0.085 0.000 1.269 237 W CB -0.734 28.865 29.460 0.231 0.000 1.155 237 W HN 0.210 nan 8.180 nan 0.000 0.484 238 I N 0.795 121.334 120.570 -0.051 0.000 2.091 238 I HA -0.428 3.742 4.170 -0.001 0.000 0.239 238 I C 2.535 178.387 176.117 -0.442 0.000 1.061 238 I CA 2.166 63.241 61.300 -0.375 0.000 1.317 238 I CB -0.957 36.990 38.000 -0.088 0.000 1.031 238 I HN -0.043 nan 8.210 nan 0.000 0.401 239 K N 0.122 120.382 120.400 -0.234 0.000 2.044 239 K HA -0.309 4.011 4.320 -0.001 0.000 0.210 239 K C 2.203 178.647 176.600 -0.260 0.000 1.049 239 K CA 2.017 58.173 56.287 -0.218 0.000 0.927 239 K CB -0.253 32.181 32.500 -0.111 0.000 0.713 239 K HN 0.211 nan 8.250 nan 0.000 0.443 240 Q N 0.558 120.214 119.800 -0.241 0.000 2.046 240 Q HA -0.111 4.228 4.340 -0.001 0.000 0.200 240 Q C 1.853 177.659 176.000 -0.325 0.000 0.975 240 Q CA 2.238 57.911 55.803 -0.217 0.000 0.836 240 Q CB -0.415 28.248 28.738 -0.125 0.000 0.896 240 Q HN 0.226 nan 8.270 nan 0.000 0.428 241 T N 0.872 115.099 114.554 -0.546 0.000 2.720 241 T HA -0.146 4.203 4.350 -0.001 0.000 0.268 241 T C 1.750 176.083 174.700 -0.612 0.000 1.037 241 T CA 1.580 63.311 62.100 -0.614 0.000 1.144 241 T CB -0.291 67.978 68.868 -1.000 0.000 0.864 241 T HN 0.273 nan 8.240 nan 0.000 0.444 242 I N 1.222 121.320 120.570 -0.787 0.000 2.202 242 I HA -0.147 4.023 4.170 -0.001 0.000 0.242 242 I C 2.888 178.810 176.117 -0.325 0.000 1.091 242 I CA 1.118 61.895 61.300 -0.872 0.000 1.368 242 I CB -0.437 37.027 38.000 -0.893 0.000 1.058 242 I HN 0.191 nan 8.210 nan 0.000 0.410 243 A N -0.159 122.517 122.820 -0.240 0.000 2.067 243 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 243 A C 2.345 179.895 177.584 -0.057 0.000 1.158 243 A CA 1.911 53.882 52.037 -0.110 0.000 0.661 243 A CB -0.388 18.552 19.000 -0.100 0.000 0.801 243 A HN 0.430 nan 8.150 nan 0.000 0.452 244 S N -0.224 115.431 115.700 -0.075 0.000 2.492 244 S HA 0.107 4.577 4.470 -0.001 0.000 0.218 244 S C 0.780 175.399 174.600 0.033 0.000 1.016 244 S CA -0.372 57.815 58.200 -0.023 0.000 0.916 244 S CB 0.031 63.207 63.200 -0.040 0.000 0.791 244 S HN 0.585 nan 8.310 nan 0.000 0.513 245 N N 0.000 118.747 118.700 0.079 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.177 53.050 0.211 0.000 0.885 245 N CB 0.000 38.690 38.487 0.339 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667