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_B 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 0.000 176.122 176.117 0.008 0.000 1.063 16 I CA 0.000 61.306 61.300 0.009 0.000 1.566 16 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 17 V N 4.909 124.838 119.914 0.025 0.000 2.479 17 V HA 0.462 4.582 4.120 -0.000 0.000 0.281 17 V C 1.295 177.416 176.094 0.045 0.000 1.031 17 V CA 0.875 63.189 62.300 0.024 0.000 1.038 17 V CB 0.780 32.621 31.823 0.030 0.000 0.981 17 V HN 1.101 nan 8.190 nan 0.000 0.478 18 G N 3.737 112.558 108.800 0.035 0.000 2.353 18 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.294 18 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.294 18 G C 0.259 175.200 174.900 0.068 0.000 1.077 18 G CA 0.034 45.163 45.100 0.049 0.000 1.098 18 G HN 1.336 nan 8.290 nan 0.000 0.511 19 G N -0.699 108.128 108.800 0.045 0.000 3.175 19 G HA2 0.965 4.925 3.960 -0.000 0.000 0.255 19 G HA3 0.965 4.925 3.960 -0.000 0.000 0.255 19 G C -0.594 174.361 174.900 0.092 0.000 1.352 19 G CA -0.508 44.619 45.100 0.044 0.000 1.037 19 G HN 1.420 nan 8.290 nan 0.000 0.556 20 Y N -1.835 118.458 120.300 -0.011 0.000 2.499 20 Y HA 0.709 5.259 4.550 -0.000 0.000 0.347 20 Y C 0.048 175.926 175.900 -0.036 0.000 0.987 20 Y CA -1.314 56.775 58.100 -0.018 0.000 1.044 20 Y CB 0.960 39.412 38.460 -0.014 0.000 1.245 20 Y HN 0.435 nan 8.280 nan 0.000 0.461 21 T N 2.295 116.903 114.554 0.091 0.000 2.902 21 T HA 0.030 4.380 4.350 -0.000 0.000 0.301 21 T C 0.846 175.568 174.700 0.037 0.000 1.012 21 T CA -0.246 61.849 62.100 -0.009 0.000 1.151 21 T CB 0.403 69.294 68.868 0.038 0.000 0.946 21 T HN 0.967 nan 8.240 nan 0.000 0.542 22 c N 2.556 121.073 118.600 -0.140 0.000 2.440 22 c HA 0.330 4.900 4.570 -0.000 0.000 0.278 22 c C 1.858 175.968 174.090 0.034 0.000 1.295 22 c CA 0.155 56.444 56.329 -0.067 0.000 1.738 22 c CB -1.762 40.624 42.510 -0.207 0.000 1.987 22 c HN 1.315 nan 8.230 nan 0.000 0.492 23 G N -0.278 108.518 108.800 -0.006 0.000 2.901 23 G HA2 0.278 4.238 3.960 -0.000 0.000 0.654 23 G HA3 0.278 4.238 3.960 -0.000 0.000 0.654 23 G C 0.565 175.467 174.900 0.004 0.000 1.550 23 G CA 0.158 45.267 45.100 0.014 0.000 0.978 23 G HN 1.774 nan 8.290 nan 0.000 0.566 24 A N 0.176 123.002 122.820 0.010 0.000 5.172 24 A HA -0.196 4.124 4.320 -0.000 0.000 0.351 24 A C 1.029 178.610 177.584 -0.006 0.000 1.659 24 A CA 2.925 54.967 52.037 0.007 0.000 0.696 24 A CB -1.175 17.831 19.000 0.010 0.000 1.492 24 A HN 2.825 nan 8.150 nan 0.000 0.407 25 N N -1.877 116.814 118.700 -0.015 0.000 3.049 25 N HA 0.380 5.120 4.740 -0.000 0.000 0.241 25 N C -0.231 175.254 175.510 -0.042 0.000 1.323 25 N CA 0.882 53.909 53.050 -0.037 0.000 0.824 25 N CB 0.833 39.307 38.487 -0.022 0.000 1.557 25 N HN 1.155 nan 8.380 nan 0.000 0.612 26 T N -1.792 112.721 114.554 -0.068 0.000 3.111 26 T HA 0.258 4.608 4.350 -0.000 0.000 0.284 26 T C 0.050 174.678 174.700 -0.121 0.000 0.983 26 T CA -0.012 62.059 62.100 -0.048 0.000 0.900 26 T CB -0.012 68.856 68.868 0.001 0.000 1.132 26 T HN 0.011 nan 8.240 nan 0.000 0.531 27 V N 1.817 121.575 119.914 -0.261 0.000 2.468 27 V HA 0.351 4.471 4.120 -0.000 0.000 0.256 27 V C -2.193 173.535 176.094 -0.609 0.000 0.998 27 V CA -1.559 60.379 62.300 -0.605 0.000 1.114 27 V CB 0.796 32.293 31.823 -0.544 0.000 1.378 27 V HN 0.061 nan 8.190 nan 0.000 0.573 28 P HA -0.142 nan 4.420 nan 0.000 0.218 28 P C 1.387 178.598 177.300 -0.148 0.000 1.149 28 P CA 1.281 64.274 63.100 -0.179 0.000 0.817 28 P CB -0.050 31.630 31.700 -0.034 0.000 0.785 29 Y N -1.157 119.148 120.300 0.010 0.000 2.583 29 Y HA 0.182 4.732 4.550 0.000 0.000 0.293 29 Y C 1.111 177.024 175.900 0.021 0.000 1.157 29 Y CA -0.776 57.335 58.100 0.017 0.000 1.315 29 Y CB -1.643 36.826 38.460 0.015 0.000 1.021 29 Y HN -0.098 nan 8.280 nan 0.000 0.536 30 Q N 2.377 122.028 119.800 -0.248 0.000 2.352 30 Q HA 0.432 4.772 4.340 -0.000 0.000 0.260 30 Q C -0.520 175.520 176.000 0.067 0.000 0.976 30 Q CA -0.125 55.632 55.803 -0.077 0.000 0.881 30 Q CB 1.262 29.855 28.738 -0.242 0.000 1.235 30 Q HN 0.358 nan 8.270 nan 0.000 0.419 31 V N 0.112 120.113 119.914 0.144 0.000 3.049 31 V HA 0.784 4.904 4.120 -0.000 0.000 0.309 31 V C -0.959 175.242 176.094 0.178 0.000 1.148 31 V CA -0.718 61.661 62.300 0.131 0.000 0.990 31 V CB 2.067 33.915 31.823 0.042 0.000 1.039 31 V HN 0.721 nan 8.190 nan 0.000 0.430 32 S N 3.146 118.871 115.700 0.041 0.000 2.451 32 S HA 0.727 5.197 4.470 -0.000 0.000 0.301 32 S C -0.632 173.829 174.600 -0.231 0.000 1.116 32 S CA -0.715 57.451 58.200 -0.057 0.000 1.093 32 S CB 0.628 63.657 63.200 -0.284 0.000 1.017 32 S HN 0.792 nan 8.310 nan 0.000 0.482 33 L N 5.535 126.503 121.223 -0.424 0.000 2.264 33 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 33 L C 0.624 177.149 176.870 -0.574 0.000 1.044 33 L CA -0.614 53.899 54.840 -0.546 0.000 0.807 33 L CB 0.963 42.494 42.059 -0.880 0.000 1.192 33 L HN 0.689 nan 8.230 nan 0.000 0.425 38 G N 0.802 109.512 108.800 -0.150 0.000 2.284 38 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.230 38 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.230 38 G C -0.157 174.811 174.900 0.115 0.000 1.021 38 G CA 0.817 45.920 45.100 0.005 0.000 0.619 38 G HN 1.974 nan 8.290 nan 0.000 0.510 39 Y N -2.052 118.274 120.300 0.043 0.000 2.689 39 Y HA 0.752 5.302 4.550 -0.000 0.000 0.333 39 Y C -0.323 175.644 175.900 0.111 0.000 1.208 39 Y CA -1.306 56.824 58.100 0.049 0.000 1.055 39 Y CB 0.216 38.686 38.460 0.016 0.000 1.304 39 Y HN 0.423 nan 8.280 nan 0.000 0.455 40 H N 1.575 120.710 119.070 0.108 0.000 2.803 40 H HA 0.332 4.888 4.556 -0.000 0.000 0.330 40 H C -0.168 175.266 175.328 0.177 0.000 1.057 40 H CA 0.401 56.439 56.048 -0.017 0.000 1.458 40 H CB 0.600 30.283 29.762 -0.132 0.000 1.470 40 H HN 0.674 nan 8.280 nan 0.000 0.560 41 F N 0.889 120.481 119.950 -0.598 0.000 2.925 41 F HA 0.434 4.961 4.527 -0.000 0.000 0.359 41 F C -0.713 174.871 175.800 -0.361 0.000 1.038 41 F CA -0.595 57.223 58.000 -0.304 0.000 1.130 41 F CB 0.084 38.946 39.000 -0.229 0.000 1.093 41 F HN 0.483 nan 8.300 nan 0.000 0.561 42 c N 0.367 118.189 118.600 -1.297 0.000 3.306 42 c HA 0.798 5.368 4.570 -0.000 0.000 0.335 42 c C 0.641 174.396 174.090 -0.558 0.000 1.382 42 c CA -0.400 55.473 56.329 -0.759 0.000 1.254 42 c CB 1.182 43.239 42.510 -0.755 0.000 1.555 42 c HN 0.692 nan 8.230 nan 0.000 0.463 43 G N -0.501 108.200 108.800 -0.165 0.000 2.971 43 G HA2 0.883 4.843 3.960 -0.000 0.000 0.235 43 G HA3 0.883 4.843 3.960 -0.000 0.000 0.235 43 G C -0.404 174.471 174.900 -0.042 0.000 1.351 43 G CA -0.028 45.093 45.100 0.035 0.000 1.039 43 G HN 1.691 nan 8.290 nan 0.000 0.563 44 G N -1.928 106.895 108.800 0.039 0.000 2.340 44 G HA2 0.496 4.456 3.960 -0.000 0.000 0.298 44 G HA3 0.496 4.456 3.960 -0.000 0.000 0.298 44 G C -1.252 173.706 174.900 0.096 0.000 1.498 44 G CA -0.261 44.859 45.100 0.034 0.000 0.847 44 G HN 0.941 nan 8.290 nan 0.000 0.594 45 S N -0.392 115.374 115.700 0.111 0.000 2.482 45 S HA 0.588 5.058 4.470 -0.000 0.000 0.303 45 S C -0.484 174.199 174.600 0.138 0.000 1.091 45 S CA -0.624 57.676 58.200 0.166 0.000 1.057 45 S CB 1.790 65.076 63.200 0.143 0.000 1.031 45 S HN 0.827 nan 8.310 nan 0.000 0.485 46 L N 3.839 125.161 121.223 0.164 0.000 2.369 46 L HA 0.383 4.723 4.340 -0.000 0.000 0.279 46 L C 0.476 177.416 176.870 0.117 0.000 1.108 46 L CA 0.405 55.325 54.840 0.134 0.000 0.852 46 L CB -0.331 41.806 42.059 0.130 0.000 1.169 46 L HN 0.802 nan 8.230 nan 0.000 0.452 47 I N 4.601 125.239 120.570 0.114 0.000 3.427 47 I HA 0.059 4.229 4.170 -0.000 0.000 0.288 47 I C 0.190 176.356 176.117 0.082 0.000 1.249 47 I CA 0.201 61.549 61.300 0.080 0.000 1.421 47 I CB -0.142 37.900 38.000 0.070 0.000 1.086 47 I HN 0.846 nan 8.210 nan 0.000 0.448 48 N N -1.553 117.216 118.700 0.115 0.000 4.455 48 N HA -0.102 4.638 4.740 -0.000 0.000 0.204 48 N C 0.435 176.014 175.510 0.115 0.000 1.182 48 N CA 0.322 53.435 53.050 0.105 0.000 0.916 48 N CB 0.590 39.138 38.487 0.101 0.000 1.543 48 N HN -0.068 nan 8.380 nan 0.000 0.536 49 S N 1.153 116.903 115.700 0.083 0.000 2.545 49 S HA -0.416 4.054 4.470 -0.000 0.000 0.311 49 S C 1.252 175.877 174.600 0.041 0.000 1.239 49 S CA 2.368 60.604 58.200 0.059 0.000 1.200 49 S CB -0.745 62.485 63.200 0.049 0.000 1.217 49 S HN 0.771 nan 8.310 nan 0.000 0.441 50 Q N -1.052 118.783 119.800 0.058 0.000 2.378 50 Q HA 0.249 4.589 4.340 -0.000 0.000 0.216 50 Q C -0.518 175.378 176.000 -0.174 0.000 0.892 50 Q CA -0.103 55.657 55.803 -0.070 0.000 0.931 50 Q CB 0.420 29.081 28.738 -0.129 0.000 1.086 50 Q HN 0.693 nan 8.270 nan 0.000 0.528 51 W N -0.086 121.209 121.300 -0.007 0.000 2.627 51 W HA 0.527 5.187 4.660 0.000 0.000 0.339 51 W C -0.854 175.665 176.519 -0.001 0.000 1.058 51 W CA -0.628 56.711 57.345 -0.011 0.000 1.223 51 W CB 1.347 30.790 29.460 -0.029 0.000 1.389 51 W HN -0.379 nan 8.180 nan 0.000 0.541 52 V N 3.559 123.624 119.914 0.252 0.000 2.588 52 V HA 0.436 4.556 4.120 -0.000 0.000 0.304 52 V C -0.747 175.452 176.094 0.176 0.000 1.042 52 V CA -1.173 61.220 62.300 0.156 0.000 0.877 52 V CB 1.488 33.353 31.823 0.071 0.000 0.996 52 V HN 0.340 nan 8.190 nan 0.000 0.425 53 V N 4.186 124.182 119.914 0.136 0.000 2.532 53 V HA 0.888 5.008 4.120 -0.000 0.000 0.295 53 V C 0.035 176.177 176.094 0.080 0.000 1.041 53 V CA 0.541 62.915 62.300 0.124 0.000 0.926 53 V CB 1.939 33.826 31.823 0.106 0.000 0.992 53 V HN 1.054 nan 8.190 nan 0.000 0.457 54 S N 3.750 119.487 115.700 0.061 0.000 2.727 54 S HA 0.786 5.256 4.470 -0.000 0.000 0.278 54 S C -0.663 173.901 174.600 -0.059 0.000 1.186 54 S CA -0.068 58.128 58.200 -0.006 0.000 0.836 54 S CB 1.525 64.702 63.200 -0.039 0.000 1.186 54 S HN 1.541 nan 8.310 nan 0.000 0.499 55 A N 1.086 123.814 122.820 -0.152 0.000 2.409 55 A HA 0.638 4.958 4.320 -0.000 0.000 0.267 55 A C 1.295 178.691 177.584 -0.313 0.000 1.127 55 A CA 0.349 52.224 52.037 -0.271 0.000 0.795 55 A CB -0.051 18.657 19.000 -0.486 0.000 1.061 55 A HN 1.363 nan 8.150 nan 0.000 0.502 56 A N 1.972 124.593 122.820 -0.332 0.000 1.978 56 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 56 A C 1.751 179.083 177.584 -0.419 0.000 1.170 56 A CA 1.747 53.545 52.037 -0.399 0.000 0.636 56 A CB -0.934 17.652 19.000 -0.690 0.000 0.810 56 A HN 1.090 nan 8.150 nan 0.000 0.448 57 H N -2.550 116.282 119.070 -0.396 0.000 2.563 57 H HA 0.019 4.575 4.556 -0.000 0.000 0.272 57 H C 1.160 176.515 175.328 0.045 0.000 1.005 57 H CA 1.087 57.053 56.048 -0.135 0.000 1.171 57 H CB -0.578 29.173 29.762 -0.018 0.000 1.351 57 H HN 0.393 nan 8.280 nan 0.000 0.602 58 c N 1.233 119.715 118.600 -0.197 0.000 2.673 58 c HA 0.091 4.661 4.570 -0.000 0.000 0.274 58 c C 0.676 174.873 174.090 0.179 0.000 1.276 58 c CA -0.666 55.674 56.329 0.018 0.000 1.701 58 c CB -2.251 40.162 42.510 -0.162 0.000 1.836 58 c HN 0.545 nan 8.230 nan 0.000 0.596 59 Y N 2.868 123.186 120.300 0.029 0.000 2.511 59 Y HA 0.355 4.905 4.550 -0.000 0.000 0.332 59 Y C 0.367 176.290 175.900 0.038 0.000 1.177 59 Y CA 0.822 58.949 58.100 0.044 0.000 1.422 59 Y CB 0.097 38.568 38.460 0.019 0.000 1.271 59 Y HN 0.216 nan 8.280 nan 0.000 0.550 60 K N 2.755 122.696 120.400 -0.765 0.000 2.556 60 K HA 0.340 4.660 4.320 -0.000 0.000 0.274 60 K C -1.221 174.947 176.600 -0.720 0.000 0.966 60 K CA -0.962 55.004 56.287 -0.535 0.000 0.865 60 K CB 1.908 34.116 32.500 -0.486 0.000 1.444 60 K HN 0.667 nan 8.250 nan 0.000 0.433 61 S N -0.075 115.414 115.700 -0.352 0.000 2.528 61 S HA 0.418 4.887 4.470 -0.000 0.000 0.277 61 S C 0.630 175.112 174.600 -0.197 0.000 1.297 61 S CA -0.011 58.059 58.200 -0.217 0.000 1.052 61 S CB 0.828 63.993 63.200 -0.058 0.000 0.917 61 S HN 0.905 nan 8.310 nan 0.000 0.492 62 G N 3.069 111.774 108.800 -0.157 0.000 2.354 62 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.278 62 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.278 62 G C -0.219 174.610 174.900 -0.119 0.000 0.953 62 G CA -0.193 44.840 45.100 -0.112 0.000 1.346 62 G HN 0.826 nan 8.290 nan 0.000 0.467 63 I N 0.333 120.833 120.570 -0.116 0.000 2.499 63 I HA 0.338 4.508 4.170 -0.000 0.000 0.296 63 I C 0.713 176.804 176.117 -0.044 0.000 0.992 63 I CA -0.375 60.894 61.300 -0.052 0.000 1.297 63 I CB 1.370 39.356 38.000 -0.023 0.000 1.410 63 I HN 0.339 nan 8.210 nan 0.000 0.507 64 Q N 4.333 124.118 119.800 -0.026 0.000 2.330 64 Q HA 0.470 4.810 4.340 -0.000 0.000 0.269 64 Q C -1.271 174.682 176.000 -0.079 0.000 1.022 64 Q CA -0.780 55.005 55.803 -0.031 0.000 0.796 64 Q CB 2.913 31.661 28.738 0.016 0.000 1.271 64 Q HN 0.393 nan 8.270 nan 0.000 0.450 65 V N 2.998 122.859 119.914 -0.089 0.000 2.432 65 V HA 0.347 4.467 4.120 -0.000 0.000 0.275 65 V C 0.032 176.011 176.094 -0.192 0.000 1.043 65 V CA -0.495 61.728 62.300 -0.129 0.000 0.925 65 V CB 0.897 32.667 31.823 -0.089 0.000 0.985 65 V HN 0.625 nan 8.190 nan 0.000 0.466 66 R N 4.642 124.972 120.500 -0.283 0.000 2.239 66 R HA 0.587 4.927 4.340 -0.000 0.000 0.332 66 R C -1.094 175.071 176.300 -0.224 0.000 0.988 66 R CA -0.554 55.285 56.100 -0.435 0.000 0.859 66 R CB 1.021 30.912 30.300 -0.681 0.000 1.148 66 R HN 0.522 nan 8.270 nan 0.000 0.482 70 E N 0.146 120.417 120.200 0.118 0.000 2.343 70 E HA 0.353 4.703 4.350 -0.000 0.000 0.269 70 E C 0.253 177.032 176.600 0.299 0.000 1.047 70 E CA -0.160 56.340 56.400 0.168 0.000 0.874 70 E CB 2.614 32.375 29.700 0.101 0.000 1.033 70 E HN 0.328 nan 8.360 nan 0.000 0.409 71 D N 0.685 121.231 120.400 0.244 0.000 3.239 71 D HA -0.045 4.594 4.640 -0.000 0.000 0.265 71 D C -0.179 176.316 176.300 0.325 0.000 1.442 71 D CA -0.127 54.005 54.000 0.220 0.000 1.178 71 D CB 0.462 41.328 40.800 0.109 0.000 1.198 71 D HN 0.261 nan 8.370 nan 0.000 0.366 72 N N 0.675 119.488 118.700 0.188 0.000 2.408 72 N HA 0.175 4.915 4.740 -0.000 0.000 0.280 72 N C -0.330 175.178 175.510 -0.004 0.000 1.002 72 N CA -0.383 52.754 53.050 0.145 0.000 0.907 72 N CB 1.438 39.976 38.487 0.085 0.000 1.161 72 N HN 0.226 nan 8.380 nan 0.000 0.488 73 I N 1.226 121.681 120.570 -0.190 0.000 3.525 73 I HA 0.366 4.536 4.170 -0.000 0.000 0.311 73 I C -0.042 175.960 176.117 -0.191 0.000 1.329 73 I CA -0.029 61.025 61.300 -0.411 0.000 1.382 73 I CB -0.687 36.737 38.000 -0.958 0.000 1.328 73 I HN 0.485 nan 8.210 nan 0.000 0.493 74 N N -0.734 117.926 118.700 -0.068 0.000 2.003 74 N HA 0.214 4.954 4.740 -0.000 0.000 0.271 74 N C -0.365 175.159 175.510 0.024 0.000 1.166 74 N CA -0.133 52.911 53.050 -0.010 0.000 0.760 74 N CB 1.041 39.526 38.487 -0.005 0.000 1.607 74 N HN 0.134 nan 8.380 nan 0.000 0.588 75 V N 1.701 121.631 119.914 0.027 0.000 2.667 75 V HA 0.375 4.495 4.120 -0.000 0.000 0.308 75 V C 0.244 176.370 176.094 0.053 0.000 1.048 75 V CA -0.881 61.442 62.300 0.038 0.000 0.928 75 V CB 2.315 34.159 31.823 0.034 0.000 1.004 75 V HN -0.153 nan 8.190 nan 0.000 0.444 76 V N 3.709 123.657 119.914 0.056 0.000 2.324 76 V HA 0.080 4.200 4.120 -0.000 0.000 0.244 76 V C 0.747 176.874 176.094 0.054 0.000 1.144 76 V CA 0.080 62.421 62.300 0.068 0.000 1.158 76 V CB -0.587 31.268 31.823 0.054 0.000 1.254 76 V HN 0.794 nan 8.190 nan 0.000 0.492 77 E N 3.996 124.230 120.200 0.058 0.000 2.148 77 E HA 0.276 4.626 4.350 -0.000 0.000 0.308 77 E C 1.415 178.044 176.600 0.048 0.000 1.278 77 E CA 0.656 57.087 56.400 0.051 0.000 1.368 77 E CB 0.308 30.043 29.700 0.058 0.000 1.229 77 E HN 0.825 nan 8.360 nan 0.000 0.494 78 G N 3.417 112.243 108.800 0.043 0.000 5.059 78 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.336 78 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.336 78 G C 0.490 175.417 174.900 0.046 0.000 1.364 78 G CA 0.030 45.154 45.100 0.039 0.000 1.020 78 G HN 0.490 nan 8.290 nan 0.000 0.807 79 N N 2.894 121.622 118.700 0.046 0.000 2.416 79 N HA 0.439 5.179 4.740 -0.000 0.000 0.265 79 N C -0.607 174.942 175.510 0.066 0.000 1.195 79 N CA 0.559 53.638 53.050 0.049 0.000 0.943 79 N CB 1.490 40.000 38.487 0.039 0.000 1.115 79 N HN 0.537 nan 8.380 nan 0.000 0.481 80 E N 1.735 121.989 120.200 0.091 0.000 2.302 80 E HA 0.232 4.582 4.350 -0.000 0.000 0.263 80 E C -1.402 175.317 176.600 0.197 0.000 0.897 80 E CA -0.397 56.103 56.400 0.166 0.000 0.809 80 E CB 1.054 30.888 29.700 0.223 0.000 1.270 80 E HN 0.329 nan 8.360 nan 0.000 0.410 81 Q N 3.429 123.322 119.800 0.156 0.000 2.414 81 Q HA 0.359 4.699 4.340 -0.000 0.000 0.256 81 Q C -1.172 174.899 176.000 0.119 0.000 0.974 81 Q CA -0.561 55.335 55.803 0.155 0.000 0.723 81 Q CB 1.178 29.948 28.738 0.054 0.000 1.281 81 Q HN 0.377 nan 8.270 nan 0.000 0.470 82 F N 3.245 123.177 119.950 -0.030 0.000 2.334 82 F HA 0.478 5.005 4.527 -0.000 0.000 0.367 82 F C 0.103 175.880 175.800 -0.039 0.000 1.115 82 F CA -0.676 57.300 58.000 -0.038 0.000 1.116 82 F CB 0.543 39.519 39.000 -0.040 0.000 1.230 82 F HN 0.306 nan 8.300 nan 0.000 0.484 83 I N 2.247 122.863 120.570 0.077 0.000 2.474 83 I HA 0.332 4.502 4.170 -0.000 0.000 0.294 83 I C -0.015 176.101 176.117 -0.002 0.000 1.005 83 I CA -0.700 60.617 61.300 0.028 0.000 1.113 83 I CB 1.918 39.913 38.000 -0.009 0.000 1.289 83 I HN 0.388 nan 8.210 nan 0.000 0.436 84 S N 3.768 119.462 115.700 -0.009 0.000 2.585 84 S HA 0.493 4.963 4.470 -0.000 0.000 0.273 84 S C 0.141 174.705 174.600 -0.060 0.000 1.339 84 S CA -0.760 57.423 58.200 -0.029 0.000 1.028 84 S CB 1.258 64.442 63.200 -0.027 0.000 0.906 84 S HN 0.709 nan 8.310 nan 0.000 0.528 85 A N 1.404 124.182 122.820 -0.070 0.000 2.260 85 A HA 0.541 4.861 4.320 -0.000 0.000 0.308 85 A C 1.122 178.648 177.584 -0.097 0.000 1.254 85 A CA -0.618 51.360 52.037 -0.098 0.000 0.874 85 A CB 0.779 19.726 19.000 -0.087 0.000 1.153 85 A HN 0.733 nan 8.150 nan 0.000 0.527 86 S N 1.865 117.485 115.700 -0.134 0.000 2.329 86 S HA 0.004 4.474 4.470 -0.000 0.000 0.215 86 S C 0.737 175.287 174.600 -0.083 0.000 1.031 86 S CA 1.362 59.495 58.200 -0.112 0.000 0.985 86 S CB -0.238 62.876 63.200 -0.143 0.000 0.917 86 S HN 0.662 nan 8.310 nan 0.000 0.441 87 K N 1.316 121.644 120.400 -0.120 0.000 2.292 87 K HA 0.512 4.832 4.320 -0.000 0.000 0.257 87 K C -1.304 175.309 176.600 0.021 0.000 0.940 87 K CA -0.113 56.162 56.287 -0.021 0.000 0.811 87 K CB 1.995 34.502 32.500 0.013 0.000 1.120 87 K HN -0.001 nan 8.250 nan 0.000 0.428 88 S N 2.939 118.715 115.700 0.128 0.000 2.516 88 S HA 0.416 4.886 4.470 -0.000 0.000 0.268 88 S C -0.194 174.597 174.600 0.318 0.000 1.251 88 S CA -0.702 57.622 58.200 0.207 0.000 1.153 88 S CB -0.227 63.075 63.200 0.169 0.000 1.009 88 S HN 0.419 nan 8.310 nan 0.000 0.479 89 I N 3.250 124.012 120.570 0.320 0.000 2.281 89 I HA 0.208 4.378 4.170 -0.000 0.000 0.293 89 I C 0.012 176.352 176.117 0.371 0.000 1.085 89 I CA -0.514 60.984 61.300 0.330 0.000 1.257 89 I CB 0.618 38.829 38.000 0.352 0.000 1.430 89 I HN 0.214 nan 8.210 nan 0.000 0.489 90 V N 5.887 125.946 119.914 0.241 0.000 2.775 90 V HA 0.014 4.134 4.120 -0.000 0.000 0.299 90 V C 0.756 176.924 176.094 0.124 0.000 1.062 90 V CA -0.466 61.927 62.300 0.155 0.000 1.063 90 V CB 0.909 32.730 31.823 -0.002 0.000 0.994 90 V HN 0.596 nan 8.190 nan 0.000 0.483 91 H N 7.712 126.692 119.070 -0.151 0.000 3.004 91 H HA 0.065 4.621 4.556 -0.000 0.000 0.316 91 H C -1.491 173.709 175.328 -0.213 0.000 1.014 91 H CA -1.379 54.363 56.048 -0.511 0.000 1.454 91 H CB 1.562 30.887 29.762 -0.728 0.000 1.472 91 H HN 0.422 nan 8.280 nan 0.000 0.571 92 P HA -0.070 nan 4.420 nan 0.000 0.234 92 P C 0.059 177.306 177.300 -0.087 0.000 1.162 92 P CA 0.687 63.643 63.100 -0.240 0.000 0.759 92 P CB 0.404 31.940 31.700 -0.274 0.000 0.813 93 S N -2.517 113.255 115.700 0.119 0.000 2.993 93 S HA 0.079 4.549 4.470 -0.000 0.000 0.257 93 S C 0.031 174.715 174.600 0.139 0.000 0.997 93 S CA -0.579 57.705 58.200 0.140 0.000 1.191 93 S CB -0.529 62.786 63.200 0.192 0.000 1.143 93 S HN 0.225 nan 8.310 nan 0.000 0.655 94 Y N 3.631 123.976 120.300 0.076 0.000 2.632 94 Y HA 0.208 4.758 4.550 -0.000 0.000 0.329 94 Y C 0.175 176.060 175.900 -0.024 0.000 1.174 94 Y CA 0.177 58.269 58.100 -0.013 0.000 1.469 94 Y CB 0.320 38.765 38.460 -0.025 0.000 1.242 94 Y HN 0.105 nan 8.280 nan 0.000 0.540 95 N N 4.410 122.754 118.700 -0.593 0.000 2.501 95 N HA 0.017 4.757 4.740 -0.000 0.000 0.245 95 N C 0.439 175.442 175.510 -0.845 0.000 0.974 95 N CA 0.269 52.955 53.050 -0.606 0.000 0.941 95 N CB 1.332 39.654 38.487 -0.276 0.000 1.122 95 N HN 0.916 nan 8.380 nan 0.000 0.507 96 S N 3.260 118.416 115.700 -0.906 0.000 2.462 96 S HA -0.136 4.334 4.470 -0.000 0.000 0.243 96 S C 1.020 175.470 174.600 -0.250 0.000 1.003 96 S CA 0.904 58.804 58.200 -0.500 0.000 0.970 96 S CB -0.010 63.049 63.200 -0.234 0.000 0.762 96 S HN 0.549 nan 8.310 nan 0.000 0.510 97 N N 1.665 120.207 118.700 -0.263 0.000 2.319 97 N HA 0.029 4.769 4.740 -0.000 0.000 0.189 97 N C 2.091 177.451 175.510 -0.250 0.000 1.042 97 N CA 1.901 54.826 53.050 -0.209 0.000 0.879 97 N CB -1.063 37.324 38.487 -0.168 0.000 1.052 97 N HN 0.668 nan 8.380 nan 0.000 0.446 98 T N -0.814 113.596 114.554 -0.239 0.000 2.951 98 T HA 0.064 4.414 4.350 -0.000 0.000 0.268 98 T C 0.897 175.404 174.700 -0.321 0.000 1.073 98 T CA 0.476 62.421 62.100 -0.258 0.000 1.134 98 T CB -0.309 68.465 68.868 -0.157 0.000 0.884 98 T HN 0.245 nan 8.240 nan 0.000 0.479 99 L N 0.195 121.290 121.223 -0.213 0.000 3.938 99 L HA -0.142 4.198 4.340 -0.000 0.000 0.405 99 L C -0.008 176.898 176.870 0.061 0.000 1.202 99 L CA 0.009 54.823 54.840 -0.043 0.000 0.920 99 L CB -2.468 39.417 42.059 -0.289 0.000 2.054 99 L HN 0.413 nan 8.230 nan 0.000 0.815 100 N N 1.812 120.523 118.700 0.019 0.000 2.514 100 N HA 0.265 5.005 4.740 -0.000 0.000 0.277 100 N C 0.724 176.290 175.510 0.094 0.000 1.126 100 N CA 0.344 53.432 53.050 0.064 0.000 0.978 100 N CB 0.468 38.968 38.487 0.021 0.000 1.106 100 N HN 0.248 nan 8.380 nan 0.000 0.461 101 N N 1.049 119.788 118.700 0.065 0.000 2.783 101 N HA -0.230 4.510 4.740 -0.000 0.000 0.247 101 N C -1.326 174.090 175.510 -0.156 0.000 1.089 101 N CA 0.483 53.440 53.050 -0.154 0.000 0.690 101 N CB -1.184 37.150 38.487 -0.255 0.000 0.991 101 N HN 0.701 nan 8.380 nan 0.000 0.552 102 D N 1.337 121.711 120.400 -0.043 0.000 2.489 102 D HA 0.408 5.048 4.640 -0.000 0.000 0.237 102 D C -0.107 176.043 176.300 -0.250 0.000 1.212 102 D CA 0.237 54.186 54.000 -0.084 0.000 1.058 102 D CB -0.087 40.775 40.800 0.103 0.000 1.098 102 D HN 0.424 nan 8.370 nan 0.000 0.509 103 I N 3.230 123.592 120.570 -0.347 0.000 2.680 103 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 103 I C -1.717 174.348 176.117 -0.086 0.000 1.244 103 I CA -0.788 60.349 61.300 -0.273 0.000 1.042 103 I CB 1.526 39.214 38.000 -0.520 0.000 1.277 103 I HN 0.254 nan 8.210 nan 0.000 0.423 104 M N 7.963 127.608 119.600 0.076 0.000 2.484 104 M HA 0.571 5.051 4.480 -0.000 0.000 0.289 104 M C -2.287 174.189 176.300 0.293 0.000 1.206 104 M CA -0.668 54.766 55.300 0.224 0.000 0.892 104 M CB 2.422 35.092 32.600 0.116 0.000 1.712 104 M HN 0.489 nan 8.290 nan 0.000 0.462 105 L N 5.025 126.473 121.223 0.375 0.000 2.341 105 L HA 0.607 4.947 4.340 -0.000 0.000 0.278 105 L C -1.064 176.050 176.870 0.406 0.000 1.005 105 L CA -0.708 54.339 54.840 0.345 0.000 0.818 105 L CB 2.065 44.237 42.059 0.188 0.000 1.259 105 L HN 0.696 nan 8.230 nan 0.000 0.418 106 I N 3.276 124.041 120.570 0.325 0.000 2.441 106 I HA 0.356 4.526 4.170 -0.000 0.000 0.295 106 I C -0.207 175.838 176.117 -0.121 0.000 0.994 106 I CA -0.611 60.759 61.300 0.117 0.000 1.144 106 I CB 2.045 40.069 38.000 0.039 0.000 1.314 106 I HN 0.507 nan 8.210 nan 0.000 0.445 107 K N 7.091 127.185 120.400 -0.509 0.000 2.274 107 K HA 0.553 4.873 4.320 -0.000 0.000 0.262 107 K C -1.127 175.171 176.600 -0.502 0.000 0.961 107 K CA -0.599 55.069 56.287 -1.032 0.000 0.833 107 K CB 1.138 32.734 32.500 -1.507 0.000 1.102 107 K HN 0.551 nan 8.250 nan 0.000 0.436 108 L N 5.061 126.042 121.223 -0.403 0.000 2.380 108 L HA 0.133 4.473 4.340 -0.000 0.000 0.273 108 L C 1.650 178.400 176.870 -0.200 0.000 1.138 108 L CA -0.188 54.518 54.840 -0.224 0.000 0.832 108 L CB 0.892 42.861 42.059 -0.151 0.000 1.124 108 L HN 0.825 nan 8.230 nan 0.000 0.454 109 K N 1.668 121.987 120.400 -0.135 0.000 2.059 109 K HA -0.132 4.188 4.320 -0.000 0.000 0.212 109 K C 0.309 176.855 176.600 -0.090 0.000 1.050 109 K CA 1.368 57.594 56.287 -0.102 0.000 0.927 109 K CB 0.179 32.639 32.500 -0.066 0.000 0.714 109 K HN 0.653 nan 8.250 nan 0.000 0.447 110 S N -0.442 115.213 115.700 -0.074 0.000 2.532 110 S HA 0.582 5.051 4.470 -0.000 0.000 0.301 110 S C -1.083 173.483 174.600 -0.056 0.000 1.083 110 S CA -0.770 57.398 58.200 -0.053 0.000 1.025 110 S CB 1.910 65.093 63.200 -0.030 0.000 1.056 110 S HN 0.418 nan 8.310 nan 0.000 0.494 111 A N 1.870 124.665 122.820 -0.042 0.000 2.488 111 A HA 0.608 4.928 4.320 -0.000 0.000 0.249 111 A C 0.633 178.210 177.584 -0.012 0.000 1.083 111 A CA -0.330 51.689 52.037 -0.030 0.000 0.768 111 A CB -0.338 18.655 19.000 -0.011 0.000 1.017 111 A HN 1.073 nan 8.150 nan 0.000 0.496 112 A N 2.720 125.536 122.820 -0.006 0.000 2.425 112 A HA 0.479 4.799 4.320 -0.000 0.000 0.242 112 A C 0.935 178.529 177.584 0.017 0.000 1.077 112 A CA 0.296 52.337 52.037 0.007 0.000 0.781 112 A CB -0.130 18.878 19.000 0.013 0.000 1.020 112 A HN 1.833 nan 8.150 nan 0.000 0.494 113 S N 2.760 118.472 115.700 0.019 0.000 2.701 113 S HA 0.422 4.892 4.470 -0.000 0.000 0.317 113 S C -0.023 174.593 174.600 0.027 0.000 1.149 113 S CA -0.552 57.661 58.200 0.022 0.000 1.052 113 S CB -0.630 62.583 63.200 0.021 0.000 1.257 113 S HN 0.491 nan 8.310 nan 0.000 0.532 114 L N 3.850 125.091 121.223 0.030 0.000 2.467 114 L HA 0.352 4.692 4.340 -0.000 0.000 0.270 114 L C 0.687 177.575 176.870 0.030 0.000 1.205 114 L CA -0.066 54.795 54.840 0.034 0.000 0.828 114 L CB -0.075 42.007 42.059 0.038 0.000 1.101 114 L HN 0.956 nan 8.230 nan 0.000 0.479 115 N N -1.233 117.486 118.700 0.032 0.000 3.321 115 N HA -0.088 4.652 4.740 -0.000 0.000 0.318 115 N C 0.043 175.571 175.510 0.029 0.000 1.340 115 N CA -0.011 53.055 53.050 0.028 0.000 0.824 115 N CB -0.085 38.416 38.487 0.023 0.000 1.780 115 N HN 0.319 nan 8.380 nan 0.000 0.393 116 S N -1.088 114.627 115.700 0.024 0.000 2.447 116 S HA 0.019 4.489 4.470 -0.000 0.000 0.233 116 S C 1.319 175.931 174.600 0.020 0.000 1.006 116 S CA 0.529 58.742 58.200 0.023 0.000 0.957 116 S CB -0.176 63.036 63.200 0.019 0.000 0.773 116 S HN 0.490 nan 8.310 nan 0.000 0.507 117 R N 1.289 121.801 120.500 0.020 0.000 2.033 117 R HA 0.295 4.635 4.340 -0.000 0.000 0.219 117 R C 0.522 176.830 176.300 0.014 0.000 1.223 117 R CA 0.538 56.647 56.100 0.015 0.000 0.971 117 R CB -1.107 29.204 30.300 0.018 0.000 0.855 117 R HN 0.348 nan 8.270 nan 0.000 0.452 118 V N 1.850 121.778 119.914 0.023 0.000 2.406 118 V HA 0.573 4.693 4.120 -0.000 0.000 0.272 118 V C 0.077 176.199 176.094 0.047 0.000 1.043 118 V CA -0.651 61.666 62.300 0.029 0.000 0.915 118 V CB 0.910 32.752 31.823 0.031 0.000 0.988 118 V HN 0.421 nan 8.190 nan 0.000 0.466 119 A N 3.826 126.688 122.820 0.070 0.000 2.498 119 A HA 0.853 5.173 4.320 -0.000 0.000 0.298 119 A C -0.053 177.618 177.584 0.145 0.000 1.075 119 A CA -0.483 51.611 52.037 0.094 0.000 0.714 119 A CB 1.891 20.947 19.000 0.093 0.000 1.299 119 A HN 0.949 nan 8.150 nan 0.000 0.407 120 S N 0.638 116.407 115.700 0.115 0.000 2.584 120 S HA 0.597 5.067 4.470 -0.000 0.000 0.273 120 S C -0.058 174.593 174.600 0.085 0.000 1.311 120 S CA -0.320 57.946 58.200 0.111 0.000 1.034 120 S CB 0.805 64.048 63.200 0.072 0.000 0.939 120 S HN 1.258 nan 8.310 nan 0.000 0.513 121 I N 1.571 122.148 120.570 0.013 0.000 2.566 121 I HA 0.495 4.665 4.170 -0.000 0.000 0.303 121 I C -0.042 176.009 176.117 -0.109 0.000 0.983 121 I CA -0.126 61.066 61.300 -0.181 0.000 1.235 121 I CB 1.739 39.397 38.000 -0.570 0.000 1.386 121 I HN 0.797 nan 8.210 nan 0.000 0.494 122 S N 6.173 121.806 115.700 -0.113 0.000 2.610 122 S HA 0.554 5.024 4.470 -0.000 0.000 0.273 122 S C -0.193 174.367 174.600 -0.066 0.000 1.274 122 S CA -0.669 57.491 58.200 -0.066 0.000 1.023 122 S CB 0.790 63.959 63.200 -0.051 0.000 0.962 122 S HN 0.503 nan 8.310 nan 0.000 0.523 123 L N 3.755 124.955 121.223 -0.039 0.000 2.418 123 L HA 0.394 4.734 4.340 -0.000 0.000 0.265 123 L C -1.804 175.052 176.870 -0.024 0.000 1.143 123 L CA -1.872 52.954 54.840 -0.023 0.000 0.809 123 L CB 0.500 42.553 42.059 -0.010 0.000 1.124 123 L HN 0.391 nan 8.230 nan 0.000 0.456 124 P HA 0.195 nan 4.420 nan 0.000 0.278 124 P C -0.854 176.437 177.300 -0.015 0.000 1.258 124 P CA -0.331 62.756 63.100 -0.021 0.000 0.811 124 P CB 1.363 33.051 31.700 -0.020 0.000 1.063 128 c N 2.594 121.160 118.600 -0.057 0.000 2.644 128 c HA 0.662 5.232 4.570 -0.000 0.000 0.417 128 c C 1.457 175.476 174.090 -0.119 0.000 1.304 128 c CA -0.455 55.821 56.329 -0.089 0.000 2.035 128 c CB -0.666 41.795 42.510 -0.080 0.000 2.673 128 c HN 0.973 nan 8.230 nan 0.000 0.602 129 A N 4.040 126.751 122.820 -0.182 0.000 2.492 129 A HA 0.440 4.760 4.320 -0.000 0.000 0.254 129 A C 0.672 178.147 177.584 -0.182 0.000 1.091 129 A CA 0.095 52.017 52.037 -0.191 0.000 0.768 129 A CB 0.117 18.962 19.000 -0.258 0.000 1.028 129 A HN 0.936 nan 8.150 nan 0.000 0.498 133 G N 0.384 109.157 108.800 -0.044 0.000 2.259 133 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.217 133 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.217 133 G C 0.554 175.431 174.900 -0.039 0.000 1.001 133 G CA 0.509 45.592 45.100 -0.030 0.000 0.627 133 G HN 1.753 nan 8.290 nan 0.000 0.501 134 T N 1.953 116.467 114.554 -0.066 0.000 2.934 134 T HA 0.372 4.722 4.350 -0.000 0.000 0.306 134 T C 0.308 174.970 174.700 -0.063 0.000 1.042 134 T CA 0.620 62.678 62.100 -0.070 0.000 1.145 134 T CB 1.414 70.218 68.868 -0.106 0.000 0.982 134 T HN 0.479 nan 8.240 nan 0.000 0.544 135 Q N 1.463 121.239 119.800 -0.039 0.000 2.256 135 Q HA 0.435 4.775 4.340 -0.000 0.000 0.254 135 Q C -1.037 174.944 176.000 -0.031 0.000 0.916 135 Q CA -0.592 55.198 55.803 -0.022 0.000 0.932 135 Q CB 0.470 29.212 28.738 0.007 0.000 1.207 135 Q HN 0.807 nan 8.270 nan 0.000 0.426 136 c N 2.560 121.139 118.600 -0.035 0.000 3.108 136 c HA 0.648 5.218 4.570 -0.000 0.000 0.321 136 c C -1.104 172.981 174.090 -0.009 0.000 1.357 136 c CA -0.990 55.317 56.329 -0.036 0.000 1.562 136 c CB 1.224 43.691 42.510 -0.073 0.000 2.003 136 c HN 0.823 nan 8.230 nan 0.000 0.460 137 L N 1.914 123.139 121.223 0.004 0.000 2.319 137 L HA 0.706 5.046 4.340 -0.000 0.000 0.281 137 L C -0.832 176.040 176.870 0.005 0.000 1.005 137 L CA -0.111 54.745 54.840 0.027 0.000 0.828 137 L CB 0.406 42.507 42.059 0.070 0.000 1.227 137 L HN 0.582 nan 8.230 nan 0.000 0.415 138 I N 4.118 124.674 120.570 -0.024 0.000 2.437 138 I HA 0.663 4.833 4.170 -0.000 0.000 0.298 138 I C -0.081 176.008 176.117 -0.048 0.000 0.984 138 I CA -0.303 60.982 61.300 -0.024 0.000 1.214 138 I CB 1.855 39.841 38.000 -0.024 0.000 1.365 138 I HN 0.763 nan 8.210 nan 0.000 0.469 139 S N 3.210 118.883 115.700 -0.045 0.000 2.579 139 S HA 0.991 5.461 4.470 -0.000 0.000 0.272 139 S C -0.597 173.918 174.600 -0.141 0.000 1.141 139 S CA -0.624 57.487 58.200 -0.148 0.000 0.843 139 S CB 2.383 65.456 63.200 -0.211 0.000 1.122 139 S HN 1.118 nan 8.310 nan 0.000 0.468 140 G N -0.217 108.430 108.800 -0.255 0.000 2.322 140 G HA2 0.414 4.374 3.960 -0.000 0.000 0.295 140 G HA3 0.414 4.374 3.960 -0.000 0.000 0.295 140 G C -1.409 173.345 174.900 -0.244 0.000 1.369 140 G CA -0.718 44.278 45.100 -0.174 0.000 0.821 140 G HN 0.642 nan 8.290 nan 0.000 0.536 141 W N 1.059 122.329 121.300 -0.050 0.000 2.991 141 W HA 0.371 5.031 4.660 -0.000 0.000 0.391 141 W C 1.130 177.660 176.519 0.017 0.000 1.054 141 W CA -0.093 57.175 57.345 -0.128 0.000 1.856 141 W CB 0.936 30.142 29.460 -0.423 0.000 1.132 141 W HN 0.819 nan 8.180 nan 0.000 0.601 142 G N 1.376 110.362 108.800 0.309 0.000 2.684 142 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.255 142 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.255 142 G C 0.170 175.208 174.900 0.230 0.000 1.219 142 G CA -0.294 45.035 45.100 0.382 0.000 0.901 142 G HN -0.027 nan 8.290 nan 0.000 0.548 143 N N -1.035 117.682 118.700 0.029 0.000 2.292 143 N HA -0.032 4.708 4.740 -0.000 0.000 0.242 143 N C 1.660 177.075 175.510 -0.158 0.000 1.243 143 N CA 0.912 53.687 53.050 -0.458 0.000 0.851 143 N CB 0.868 38.981 38.487 -0.623 0.000 1.093 143 N HN 0.492 nan 8.380 nan 0.000 0.450 144 T N -0.302 114.158 114.554 -0.156 0.000 3.042 144 T HA 0.170 4.520 4.350 -0.000 0.000 0.245 144 T C 0.542 175.205 174.700 -0.061 0.000 1.029 144 T CA 0.180 62.239 62.100 -0.069 0.000 1.120 144 T CB 0.042 68.886 68.868 -0.040 0.000 0.917 144 T HN 0.336 nan 8.240 nan 0.000 0.467 145 K N 2.402 122.749 120.400 -0.089 0.000 2.326 145 K HA 0.288 4.608 4.320 -0.000 0.000 0.275 145 K C 1.385 177.957 176.600 -0.046 0.000 1.018 145 K CA 0.181 56.433 56.287 -0.058 0.000 0.962 145 K CB 1.109 33.573 32.500 -0.060 0.000 0.953 145 K HN 0.370 nan 8.250 nan 0.000 0.475 146 S N 0.827 116.516 115.700 -0.018 0.000 2.357 146 S HA -0.065 4.405 4.470 -0.000 0.000 0.221 146 S C 0.630 175.228 174.600 -0.003 0.000 1.031 146 S CA 0.387 58.586 58.200 -0.003 0.000 0.982 146 S CB 0.199 63.405 63.200 0.010 0.000 0.853 146 S HN 0.394 nan 8.310 nan 0.000 0.458 147 S N 1.365 117.061 115.700 -0.006 0.000 2.594 147 S HA 0.729 5.199 4.470 -0.000 0.000 0.322 147 S C 0.070 174.664 174.600 -0.011 0.000 1.085 147 S CA -0.219 57.980 58.200 -0.002 0.000 1.116 147 S CB 0.804 64.006 63.200 0.004 0.000 0.979 147 S HN 1.108 nan 8.310 nan 0.000 0.465 148 G N 2.116 110.908 108.800 -0.014 0.000 2.539 148 G HA2 0.076 4.036 3.960 -0.000 0.000 0.686 148 G HA3 0.076 4.036 3.960 -0.000 0.000 0.686 148 G C -0.574 174.291 174.900 -0.058 0.000 1.258 148 G CA -0.703 44.386 45.100 -0.019 0.000 0.846 148 G HN 0.852 nan 8.290 nan 0.000 0.647 149 T N -1.474 113.049 114.554 -0.052 0.000 2.749 149 T HA 0.705 5.055 4.350 -0.000 0.000 0.287 149 T C 0.150 174.772 174.700 -0.130 0.000 0.970 149 T CA 0.035 62.049 62.100 -0.142 0.000 0.980 149 T CB 1.844 70.729 68.868 0.029 0.000 0.924 149 T HN 1.726 nan 8.240 nan 0.000 0.456 150 S N 3.003 118.550 115.700 -0.255 0.000 2.389 150 S HA 0.368 4.838 4.470 -0.000 0.000 0.201 150 S C -1.307 173.192 174.600 -0.168 0.000 1.422 150 S CA -0.754 57.376 58.200 -0.116 0.000 1.216 150 S CB -0.179 62.979 63.200 -0.070 0.000 1.130 150 S HN 0.639 nan 8.310 nan 0.000 0.465 151 Y N 4.802 125.132 120.300 0.050 0.000 2.486 151 Y HA 0.329 4.879 4.550 -0.000 0.000 0.348 151 Y C -1.440 174.496 175.900 0.061 0.000 1.000 151 Y CA -1.675 56.463 58.100 0.063 0.000 1.253 151 Y CB 0.394 38.897 38.460 0.071 0.000 1.140 151 Y HN 0.467 nan 8.280 nan 0.000 0.526 152 P HA 0.035 nan 4.420 nan 0.000 0.269 152 P C -0.391 177.031 177.300 0.202 0.000 1.215 152 P CA -0.023 63.169 63.100 0.154 0.000 0.780 152 P CB 1.570 33.337 31.700 0.112 0.000 0.898 153 D N -0.389 120.109 120.400 0.164 0.000 2.240 153 D HA -0.011 4.629 4.640 -0.000 0.000 0.206 153 D C 0.516 176.987 176.300 0.285 0.000 0.963 153 D CA 0.694 54.786 54.000 0.154 0.000 0.863 153 D CB 0.075 40.931 40.800 0.093 0.000 0.973 153 D HN 0.256 nan 8.370 nan 0.000 0.501 154 V N -0.238 119.821 119.914 0.242 0.000 2.716 154 V HA 0.408 4.528 4.120 -0.000 0.000 0.304 154 V C 0.049 176.140 176.094 -0.006 0.000 1.053 154 V CA -1.352 61.072 62.300 0.205 0.000 0.984 154 V CB 1.562 33.431 31.823 0.077 0.000 1.021 154 V HN -0.079 nan 8.190 nan 0.000 0.467 155 L N 3.638 124.684 121.223 -0.295 0.000 2.455 155 L HA 0.375 4.715 4.340 -0.000 0.000 0.272 155 L C 0.209 176.798 176.870 -0.468 0.000 1.174 155 L CA 0.704 55.039 54.840 -0.840 0.000 0.869 155 L CB -0.080 41.462 42.059 -0.862 0.000 1.130 155 L HN 0.726 nan 8.230 nan 0.000 0.474 156 K N 4.253 124.379 120.400 -0.456 0.000 2.156 156 K HA 0.513 4.833 4.320 -0.000 0.000 0.254 156 K C -0.986 175.346 176.600 -0.448 0.000 0.950 156 K CA -0.440 55.632 56.287 -0.359 0.000 0.849 156 K CB 1.667 34.033 32.500 -0.223 0.000 1.100 156 K HN 0.599 nan 8.250 nan 0.000 0.434 157 c N 1.673 119.869 118.600 -0.672 0.000 2.667 157 c HA 0.687 5.257 4.570 -0.000 0.000 0.323 157 c C -0.914 172.818 174.090 -0.597 0.000 1.214 157 c CA -0.800 55.096 56.329 -0.722 0.000 1.721 157 c CB 1.264 43.148 42.510 -1.043 0.000 2.275 157 c HN 0.731 nan 8.230 nan 0.000 0.491 158 L N 2.869 123.961 121.223 -0.219 0.000 2.505 158 L HA 0.514 4.854 4.340 -0.000 0.000 0.266 158 L C -1.117 175.817 176.870 0.106 0.000 0.954 158 L CA -0.232 54.621 54.840 0.021 0.000 0.852 158 L CB 1.159 43.239 42.059 0.036 0.000 1.282 158 L HN 0.493 nan 8.230 nan 0.000 0.403 159 K N 3.941 124.472 120.400 0.218 0.000 2.205 159 K HA 0.881 5.201 4.320 -0.000 0.000 0.279 159 K C -0.686 176.017 176.600 0.172 0.000 1.027 159 K CA -0.243 56.149 56.287 0.175 0.000 0.932 159 K CB 1.644 34.259 32.500 0.192 0.000 1.032 159 K HN 0.763 nan 8.250 nan 0.000 0.466 160 A N 4.324 127.170 122.820 0.043 0.000 2.589 160 A HA 0.598 4.918 4.320 -0.000 0.000 0.296 160 A C -2.819 174.687 177.584 -0.130 0.000 1.062 160 A CA -1.201 50.757 52.037 -0.132 0.000 0.686 160 A CB 1.949 20.791 19.000 -0.263 0.000 1.282 160 A HN 0.424 nan 8.150 nan 0.000 0.404 161 P HA 0.565 nan 4.420 nan 0.000 0.283 161 P C -0.726 176.517 177.300 -0.095 0.000 1.278 161 P CA -0.530 62.515 63.100 -0.092 0.000 0.834 161 P CB 1.078 32.753 31.700 -0.042 0.000 1.150 162 I N 1.546 122.073 120.570 -0.072 0.000 2.337 162 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 162 I C 0.926 177.037 176.117 -0.009 0.000 1.046 162 I CA -0.515 60.758 61.300 -0.045 0.000 1.324 162 I CB 0.179 38.075 38.000 -0.173 0.000 1.409 162 I HN 0.089 nan 8.210 nan 0.000 0.494 163 L N 5.209 126.460 121.223 0.045 0.000 2.476 163 L HA 0.233 4.573 4.340 -0.000 0.000 0.255 163 L C 0.760 177.659 176.870 0.048 0.000 1.218 163 L CA -0.555 54.309 54.840 0.041 0.000 0.819 163 L CB 0.385 42.477 42.059 0.055 0.000 1.119 163 L HN 0.606 nan 8.230 nan 0.000 0.485 164 S N -1.352 114.370 115.700 0.037 0.000 2.528 164 S HA -0.004 4.466 4.470 -0.000 0.000 0.277 164 S C 0.548 175.180 174.600 0.053 0.000 1.297 164 S CA -0.653 57.568 58.200 0.034 0.000 1.052 164 S CB 1.224 64.438 63.200 0.023 0.000 0.917 164 S HN 0.722 nan 8.310 nan 0.000 0.492 165 D N 3.245 123.679 120.400 0.057 0.000 2.254 165 D HA -0.228 4.412 4.640 -0.000 0.000 0.201 165 D C 1.910 178.249 176.300 0.066 0.000 0.998 165 D CA 2.153 56.197 54.000 0.074 0.000 0.885 165 D CB -0.174 40.663 40.800 0.062 0.000 0.915 165 D HN 0.673 nan 8.370 nan 0.000 0.460 166 S N -1.130 114.598 115.700 0.048 0.000 2.338 166 S HA -0.140 4.330 4.470 -0.000 0.000 0.218 166 S C 2.198 176.821 174.600 0.038 0.000 1.032 166 S CA 1.192 59.416 58.200 0.039 0.000 0.999 166 S CB -0.728 62.489 63.200 0.027 0.000 0.905 166 S HN 0.189 nan 8.310 nan 0.000 0.439 167 S N 0.967 116.688 115.700 0.034 0.000 2.400 167 S HA -0.141 4.329 4.470 -0.000 0.000 0.232 167 S C 2.137 176.756 174.600 0.033 0.000 1.025 167 S CA 0.996 59.211 58.200 0.025 0.000 0.993 167 S CB -1.058 62.157 63.200 0.025 0.000 0.808 167 S HN 0.695 nan 8.310 nan 0.000 0.478 168 c N 2.144 120.784 118.600 0.068 0.000 2.491 168 c HA -0.085 4.485 4.570 -0.000 0.000 0.283 168 c C 2.600 176.768 174.090 0.130 0.000 1.238 168 c CA 1.061 57.459 56.329 0.115 0.000 1.735 168 c CB -1.088 41.500 42.510 0.130 0.000 2.080 168 c HN 0.552 nan 8.230 nan 0.000 0.463 169 K N 0.887 121.355 120.400 0.112 0.000 2.113 169 K HA -0.169 4.150 4.320 -0.000 0.000 0.208 169 K C 2.196 178.840 176.600 0.073 0.000 1.047 169 K CA 2.076 58.430 56.287 0.112 0.000 0.928 169 K CB -0.259 32.293 32.500 0.087 0.000 0.716 169 K HN 0.758 nan 8.250 nan 0.000 0.446 170 S N 0.822 116.541 115.700 0.033 0.000 2.368 170 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 170 S C 2.279 176.844 174.600 -0.057 0.000 1.030 170 S CA 0.992 59.191 58.200 -0.002 0.000 0.999 170 S CB -0.340 62.856 63.200 -0.007 0.000 0.844 170 S HN 0.326 nan 8.310 nan 0.000 0.459 171 A N 0.723 123.471 122.820 -0.120 0.000 1.898 171 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 171 A C 0.717 177.980 177.584 -0.535 0.000 1.181 171 A CA 0.718 52.540 52.037 -0.359 0.000 0.620 171 A CB -0.609 18.108 19.000 -0.473 0.000 0.819 171 A HN 0.670 nan 8.150 nan 0.000 0.442 172 Y N 0.462 120.796 120.300 0.058 0.000 2.837 172 Y HA 0.293 4.843 4.550 -0.000 0.000 0.356 172 Y C -2.377 173.588 175.900 0.109 0.000 1.035 172 Y CA -2.900 55.269 58.100 0.115 0.000 1.165 172 Y CB 0.485 39.057 38.460 0.186 0.000 1.147 172 Y HN 0.166 nan 8.280 nan 0.000 0.628 173 P HA -0.140 nan 4.420 nan 0.000 0.252 173 P C 1.121 178.494 177.300 0.120 0.000 1.147 173 P CA 2.140 65.304 63.100 0.108 0.000 0.779 173 P CB 0.713 32.454 31.700 0.067 0.000 0.733 174 G N 4.187 113.052 108.800 0.108 0.000 2.530 174 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.247 174 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.247 174 G C 1.193 176.161 174.900 0.113 0.000 1.067 174 G CA 0.680 45.835 45.100 0.092 0.000 0.650 174 G HN 0.519 nan 8.290 nan 0.000 0.531 175 Q N -0.156 119.738 119.800 0.157 0.000 2.181 175 Q HA 0.038 4.378 4.340 -0.000 0.000 0.205 175 Q C 1.089 177.234 176.000 0.241 0.000 0.980 175 Q CA 0.815 56.722 55.803 0.173 0.000 0.862 175 Q CB -0.023 28.862 28.738 0.245 0.000 0.905 175 Q HN 0.561 nan 8.270 nan 0.000 0.429 176 I N 2.953 123.682 120.570 0.266 0.000 2.494 176 I HA -0.021 4.149 4.170 -0.000 0.000 0.289 176 I C 1.018 177.234 176.117 0.165 0.000 1.106 176 I CA 0.535 61.977 61.300 0.236 0.000 1.369 176 I CB -0.509 37.612 38.000 0.201 0.000 1.410 176 I HN 0.146 nan 8.210 nan 0.000 0.523 177 T N 2.092 116.743 114.554 0.161 0.000 2.810 177 T HA 0.217 4.567 4.350 -0.000 0.000 0.277 177 T C 1.321 176.088 174.700 0.112 0.000 0.973 177 T CA -0.208 61.962 62.100 0.117 0.000 0.949 177 T CB 0.824 69.755 68.868 0.106 0.000 1.075 177 T HN 0.568 nan 8.240 nan 0.000 0.537 178 S N 0.105 115.856 115.700 0.084 0.000 2.515 178 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 178 S C 1.095 175.749 174.600 0.091 0.000 0.987 178 S CA 0.098 58.342 58.200 0.073 0.000 0.936 178 S CB -0.538 62.684 63.200 0.036 0.000 0.766 178 S HN 0.693 nan 8.310 nan 0.000 0.528 179 N N 0.924 119.696 118.700 0.119 0.000 2.268 179 N HA 0.374 5.114 4.740 -0.000 0.000 0.204 179 N C -0.328 175.318 175.510 0.226 0.000 1.124 179 N CA 0.249 53.407 53.050 0.179 0.000 0.838 179 N CB 0.127 38.755 38.487 0.234 0.000 0.994 179 N HN 0.525 nan 8.380 nan 0.000 0.489 180 M N 0.268 119.984 119.600 0.193 0.000 2.619 180 M HA 0.494 4.974 4.480 -0.000 0.000 0.297 180 M C -1.372 175.050 176.300 0.204 0.000 1.229 180 M CA -1.083 54.302 55.300 0.141 0.000 0.860 180 M CB 2.625 35.301 32.600 0.127 0.000 1.741 180 M HN -0.032 nan 8.290 nan 0.000 0.462 181 F N -0.714 119.276 119.950 0.067 0.000 2.615 181 F HA 0.685 5.212 4.527 -0.000 0.000 0.312 181 F C -1.559 174.286 175.800 0.076 0.000 1.119 181 F CA -1.306 56.729 58.000 0.058 0.000 0.979 181 F CB 0.451 39.480 39.000 0.049 0.000 1.266 181 F HN 0.495 nan 8.300 nan 0.000 0.444 182 c N 3.037 121.780 118.600 0.239 0.000 2.463 182 c HA 0.879 5.449 4.570 -0.000 0.000 0.380 182 c C 0.380 174.633 174.090 0.273 0.000 1.264 182 c CA 0.141 56.566 56.329 0.159 0.000 2.161 182 c CB 0.251 42.835 42.510 0.124 0.000 2.515 182 c HN 1.070 nan 8.230 nan 0.000 0.565 183 A N 2.861 125.820 122.820 0.232 0.000 2.599 183 A HA 0.584 4.904 4.320 -0.000 0.000 0.281 183 A C -1.269 176.319 177.584 0.006 0.000 1.137 183 A CA -0.393 51.702 52.037 0.097 0.000 0.767 183 A CB 0.184 19.159 19.000 -0.041 0.000 1.266 183 A HN 0.817 nan 8.150 nan 0.000 0.420 184 Y N 2.920 123.255 120.300 0.058 0.000 2.404 184 Y HA 0.259 4.809 4.550 -0.000 0.000 0.344 184 Y C 1.360 177.280 175.900 0.033 0.000 0.995 184 Y CA -0.450 57.675 58.100 0.041 0.000 1.201 184 Y CB 0.947 39.428 38.460 0.034 0.000 1.151 184 Y HN 0.659 nan 8.280 nan 0.000 0.517 185 L N 1.731 123.039 121.223 0.141 0.000 2.261 185 L HA -0.226 4.114 4.340 -0.000 0.000 0.216 185 L C 2.363 179.282 176.870 0.083 0.000 1.114 185 L CA 1.443 56.331 54.840 0.081 0.000 0.777 185 L CB -0.105 41.985 42.059 0.051 0.000 0.910 185 L HN 0.749 nan 8.230 nan 0.000 0.440 186 E N 0.437 120.705 120.200 0.113 0.000 2.072 186 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 186 E C 0.699 177.344 176.600 0.076 0.000 0.982 186 E CA 0.682 57.126 56.400 0.073 0.000 0.803 186 E CB 0.231 29.962 29.700 0.052 0.000 0.755 186 E HN 0.366 nan 8.360 nan 0.000 0.453 187 G N 1.246 110.121 108.800 0.126 0.000 3.434 187 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 187 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 187 G C -1.108 173.853 174.900 0.102 0.000 1.099 187 G CA -0.256 44.913 45.100 0.114 0.000 0.931 187 G HN 0.240 nan 8.290 nan 0.000 0.520 188 K N 0.526 121.032 120.400 0.177 0.000 6.729 188 K HA -0.014 4.305 4.320 -0.000 0.000 0.698 188 K C -0.406 176.330 176.600 0.226 0.000 2.405 188 K CA 1.675 58.101 56.287 0.231 0.000 1.737 188 K CB -0.092 32.624 32.500 0.360 0.000 1.870 188 K HN 1.143 nan 8.250 nan 0.000 0.294 189 D N 0.234 120.718 120.400 0.140 0.000 2.742 189 D HA 0.234 4.874 4.640 -0.000 0.000 0.262 189 D C -0.821 175.533 176.300 0.090 0.000 1.240 189 D CA 0.139 54.204 54.000 0.110 0.000 0.752 189 D CB 1.203 42.056 40.800 0.088 0.000 1.290 189 D HN 0.325 nan 8.370 nan 0.000 0.420 190 S N -0.007 115.754 115.700 0.102 0.000 2.634 190 S HA 0.702 5.172 4.470 -0.000 0.000 0.261 190 S C 0.142 174.776 174.600 0.055 0.000 1.271 190 S CA -0.434 57.820 58.200 0.090 0.000 0.985 190 S CB 1.229 64.509 63.200 0.134 0.000 0.968 190 S HN 0.749 nan 8.310 nan 0.000 0.568 191 c N -0.437 118.206 118.600 0.071 0.000 3.306 191 c HA 0.464 5.034 4.570 -0.000 0.000 0.335 191 c C -1.441 172.733 174.090 0.139 0.000 1.382 191 c CA -0.581 55.794 56.329 0.076 0.000 1.254 191 c CB 1.002 43.539 42.510 0.046 0.000 1.555 191 c HN 1.007 nan 8.230 nan 0.000 0.463 192 Q N 1.083 120.980 119.800 0.161 0.000 2.436 192 Q HA 0.378 4.718 4.340 -0.000 0.000 0.326 192 Q C 1.036 177.272 176.000 0.392 0.000 1.079 192 Q CA 2.213 58.166 55.803 0.250 0.000 1.049 192 Q CB -0.112 28.778 28.738 0.254 0.000 1.047 192 Q HN 1.585 nan 8.270 nan 0.000 0.386 193 G N 2.588 111.595 108.800 0.345 0.000 2.201 193 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.212 193 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.212 193 G C 0.371 175.496 174.900 0.376 0.000 0.994 193 G CA 0.061 45.404 45.100 0.405 0.000 0.644 193 G HN 0.604 nan 8.290 nan 0.000 0.508 194 D N 0.832 121.389 120.400 0.262 0.000 2.369 194 D HA 0.259 4.899 4.640 -0.000 0.000 0.211 194 D C 1.225 177.610 176.300 0.142 0.000 1.077 194 D CA 0.425 54.547 54.000 0.202 0.000 0.842 194 D CB 0.411 41.302 40.800 0.152 0.000 0.947 194 D HN 0.296 nan 8.370 nan 0.000 0.509 195 S N -0.496 115.285 115.700 0.134 0.000 2.558 195 S HA 0.278 4.748 4.470 -0.000 0.000 0.291 195 S C 1.570 176.156 174.600 -0.024 0.000 1.306 195 S CA 0.969 59.222 58.200 0.088 0.000 1.056 195 S CB 0.849 64.159 63.200 0.182 0.000 0.836 195 S HN 0.485 nan 8.310 nan 0.000 0.504 196 G N 2.183 110.948 108.800 -0.057 0.000 2.234 196 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 196 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 196 G C 0.477 175.385 174.900 0.012 0.000 0.987 196 G CA 0.117 45.175 45.100 -0.071 0.000 0.625 196 G HN 1.151 nan 8.290 nan 0.000 0.532 197 G N 1.007 109.843 108.800 0.059 0.000 2.636 197 G HA2 0.525 4.485 3.960 -0.000 0.000 0.246 197 G HA3 0.525 4.485 3.960 -0.000 0.000 0.246 197 G C -1.611 173.356 174.900 0.112 0.000 1.216 197 G CA -0.014 45.143 45.100 0.094 0.000 0.854 197 G HN 0.393 nan 8.290 nan 0.000 0.572 198 P HA 0.304 nan 4.420 nan 0.000 0.281 198 P C -0.765 176.588 177.300 0.090 0.000 1.249 198 P CA -0.439 62.737 63.100 0.127 0.000 0.810 198 P CB 1.913 33.748 31.700 0.225 0.000 1.008 199 V N 2.988 122.933 119.914 0.051 0.000 2.380 199 V HA 0.124 4.244 4.120 -0.000 0.000 0.272 199 V C 0.164 176.253 176.094 -0.009 0.000 1.011 199 V CA -0.616 61.680 62.300 -0.006 0.000 0.826 199 V CB 1.560 33.365 31.823 -0.031 0.000 1.040 199 V HN 0.259 nan 8.190 nan 0.000 0.441 200 V N 3.330 123.231 119.914 -0.023 0.000 2.465 200 V HA 0.404 4.524 4.120 -0.000 0.000 0.279 200 V C 0.051 176.115 176.094 -0.050 0.000 1.045 200 V CA -0.257 62.001 62.300 -0.070 0.000 0.938 200 V CB 1.454 33.208 31.823 -0.116 0.000 0.986 200 V HN 0.891 nan 8.190 nan 0.000 0.467 201 c N 3.036 121.595 118.600 -0.069 0.000 2.364 201 c HA 0.501 5.071 4.570 -0.000 0.000 0.324 201 c C 0.858 174.912 174.090 -0.060 0.000 1.234 201 c CA -0.774 55.516 56.329 -0.066 0.000 1.417 201 c CB 0.378 42.828 42.510 -0.100 0.000 2.101 201 c HN 1.046 nan 8.230 nan 0.000 0.466 202 S N 1.442 117.118 115.700 -0.040 0.000 3.614 202 S HA -0.131 4.339 4.470 -0.000 0.000 0.360 202 S C 1.230 175.807 174.600 -0.038 0.000 1.023 202 S CA 1.571 59.751 58.200 -0.034 0.000 1.114 202 S CB -1.538 61.639 63.200 -0.038 0.000 0.907 202 S HN 2.386 nan 8.310 nan 0.000 0.470 203 G N -0.884 107.891 108.800 -0.043 0.000 2.184 203 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.264 203 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.264 203 G C 0.065 174.906 174.900 -0.099 0.000 0.975 203 G CA 0.893 45.958 45.100 -0.059 0.000 0.642 203 G HN 0.580 nan 8.290 nan 0.000 0.536 210 Q N 1.843 121.647 119.800 0.007 0.000 2.163 210 Q HA 0.469 4.809 4.340 -0.000 0.000 0.198 210 Q C 0.720 176.869 176.000 0.248 0.000 0.954 210 Q CA 1.130 56.958 55.803 0.042 0.000 0.851 210 Q CB 0.817 29.502 28.738 -0.089 0.000 0.928 210 Q HN 0.774 nan 8.270 nan 0.000 0.459 211 G N -0.455 108.525 108.800 0.300 0.000 2.660 211 G HA2 0.616 4.576 3.960 -0.000 0.000 0.290 211 G HA3 0.616 4.576 3.960 -0.000 0.000 0.290 211 G C -1.395 173.622 174.900 0.195 0.000 1.432 211 G CA -0.715 44.608 45.100 0.373 0.000 0.807 211 G HN 0.018 nan 8.290 nan 0.000 0.485 212 I N 0.501 121.168 120.570 0.162 0.000 2.474 212 I HA 0.317 4.487 4.170 -0.000 0.000 0.294 212 I C 0.145 176.371 176.117 0.181 0.000 1.005 212 I CA -1.186 60.195 61.300 0.134 0.000 1.113 212 I CB 2.243 40.281 38.000 0.063 0.000 1.289 212 I HN 0.126 nan 8.210 nan 0.000 0.436 213 V N 4.994 125.035 119.914 0.213 0.000 2.509 213 V HA -0.032 4.088 4.120 -0.000 0.000 0.297 213 V C 0.748 176.832 176.094 -0.016 0.000 1.014 213 V CA 0.759 63.127 62.300 0.112 0.000 1.127 213 V CB 0.590 32.495 31.823 0.136 0.000 0.925 213 V HN 0.969 nan 8.190 nan 0.000 0.480 214 S N 5.037 120.619 115.700 -0.195 0.000 3.169 214 S HA 0.438 4.908 4.470 -0.000 0.000 0.174 214 S C -0.070 174.596 174.600 0.109 0.000 0.696 214 S CA -0.096 58.146 58.200 0.070 0.000 0.819 214 S CB 0.537 63.790 63.200 0.088 0.000 0.867 214 S HN 0.860 nan 8.310 nan 0.000 0.680 215 W N 0.183 121.316 121.300 -0.280 0.000 3.098 215 W HA 0.703 5.363 4.660 -0.000 0.000 0.367 215 W C -0.238 176.081 176.519 -0.334 0.000 1.163 215 W CA -0.433 56.750 57.345 -0.270 0.000 1.113 215 W CB 0.306 29.610 29.460 -0.261 0.000 1.501 215 W HN 0.759 nan 8.180 nan 0.000 0.598 216 G N 0.125 108.927 108.800 0.003 0.000 2.313 216 G HA2 0.394 4.353 3.960 -0.000 0.000 0.296 216 G HA3 0.394 4.353 3.960 -0.000 0.000 0.296 216 G C -1.710 173.265 174.900 0.125 0.000 1.356 216 G CA -0.688 44.292 45.100 -0.200 0.000 0.833 216 G HN 0.559 nan 8.290 nan 0.000 0.552 220 c N 0.175 118.805 118.600 0.050 0.000 3.236 220 c HA 0.806 5.376 4.570 -0.000 0.000 0.208 220 c C -0.297 173.822 174.090 0.048 0.000 1.879 220 c CA -0.297 56.058 56.329 0.044 0.000 1.262 220 c CB -0.361 42.169 42.510 0.033 0.000 2.186 220 c HN 0.670 nan 8.230 nan 0.000 0.552 221 Q N 0.929 120.764 119.800 0.059 0.000 2.844 221 Q HA 0.163 4.503 4.340 -0.000 0.000 0.230 221 Q C -0.789 175.238 176.000 0.045 0.000 1.005 221 Q CA -0.215 55.617 55.803 0.049 0.000 1.020 221 Q CB 0.829 29.598 28.738 0.051 0.000 1.920 221 Q HN 0.490 nan 8.270 nan 0.000 0.488 222 K N 2.003 122.423 120.400 0.034 0.000 2.527 222 K HA 0.022 4.342 4.320 -0.000 0.000 0.278 222 K C -0.222 176.381 176.600 0.005 0.000 0.981 222 K CA 0.604 56.907 56.287 0.027 0.000 1.009 222 K CB 0.229 32.740 32.500 0.019 0.000 0.895 222 K HN 0.711 nan 8.250 nan 0.000 0.493 223 N N 1.698 120.397 118.700 -0.002 0.000 2.713 223 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 223 N C -1.305 174.137 175.510 -0.112 0.000 1.117 223 N CA 1.167 54.189 53.050 -0.047 0.000 0.770 223 N CB -0.466 37.988 38.487 -0.054 0.000 1.137 223 N HN 0.527 nan 8.380 nan 0.000 0.566 224 K N -0.481 119.889 120.400 -0.050 0.000 2.827 224 K HA 0.369 4.689 4.320 -0.000 0.000 0.186 224 K C -2.665 174.001 176.600 0.110 0.000 1.093 224 K CA -1.290 54.982 56.287 -0.024 0.000 0.993 224 K CB 1.908 34.441 32.500 0.054 0.000 1.199 224 K HN 0.034 nan 8.250 nan 0.000 0.598 225 P HA 0.121 nan 4.420 nan 0.000 0.277 225 P C 0.449 177.785 177.300 0.060 0.000 1.240 225 P CA -0.296 62.865 63.100 0.101 0.000 0.798 225 P CB 0.789 32.542 31.700 0.088 0.000 0.979 226 G N 0.887 109.678 108.800 -0.015 0.000 2.432 226 G HA2 0.356 4.316 3.960 -0.000 0.000 0.239 226 G HA3 0.356 4.316 3.960 -0.000 0.000 0.239 226 G C -0.594 174.009 174.900 -0.497 0.000 1.291 226 G CA -0.191 44.749 45.100 -0.266 0.000 0.863 226 G HN 0.354 nan 8.290 nan 0.000 0.560 227 V N 2.323 121.632 119.914 -1.009 0.000 2.483 227 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 227 V C -0.758 174.604 176.094 -1.221 0.000 1.035 227 V CA -0.500 61.150 62.300 -1.084 0.000 0.896 227 V CB 0.972 31.738 31.823 -1.760 0.000 0.986 227 V HN 0.664 nan 8.190 nan 0.000 0.447 228 Y N 0.611 120.451 120.300 -0.766 0.000 2.570 228 Y HA 0.505 5.055 4.550 -0.000 0.000 0.345 228 Y C 0.660 176.192 175.900 -0.614 0.000 1.014 228 Y CA -1.010 56.638 58.100 -0.753 0.000 1.063 228 Y CB 1.839 39.643 38.460 -1.092 0.000 1.272 228 Y HN 0.498 nan 8.280 nan 0.000 0.477 229 T N 1.760 116.246 114.554 -0.113 0.000 2.851 229 T HA 0.110 4.460 4.350 -0.000 0.000 0.298 229 T C 0.006 174.856 174.700 0.250 0.000 0.977 229 T CA -0.725 61.415 62.100 0.067 0.000 1.126 229 T CB 0.304 69.207 68.868 0.059 0.000 0.916 229 T HN 0.373 nan 8.240 nan 0.000 0.529 230 K N 3.660 124.301 120.400 0.402 0.000 2.054 230 K HA 0.130 4.450 4.320 -0.000 0.000 0.242 230 K C 1.141 177.991 176.600 0.417 0.000 1.157 230 K CA -0.273 56.314 56.287 0.499 0.000 1.079 230 K CB -0.365 32.354 32.500 0.364 0.000 1.331 230 K HN 0.412 nan 8.250 nan 0.000 0.317 231 V N 2.512 122.652 119.914 0.378 0.000 2.546 231 V HA -0.391 3.728 4.120 -0.000 0.000 0.254 231 V C 2.316 178.562 176.094 0.254 0.000 1.076 231 V CA 2.012 64.511 62.300 0.331 0.000 1.087 231 V CB -1.035 30.916 31.823 0.213 0.000 0.674 231 V HN 0.960 nan 8.190 nan 0.000 0.470 232 c N 0.362 119.052 118.600 0.150 0.000 2.422 232 c HA -0.103 4.467 4.570 -0.000 0.000 0.279 232 c C 2.359 176.459 174.090 0.016 0.000 1.305 232 c CA 0.799 57.166 56.329 0.062 0.000 1.757 232 c CB -1.576 40.940 42.510 0.010 0.000 1.962 232 c HN 0.588 nan 8.230 nan 0.000 0.499 233 N N 0.483 119.151 118.700 -0.053 0.000 2.396 233 N HA 0.008 4.748 4.740 -0.000 0.000 0.180 233 N C 0.932 176.208 175.510 -0.390 0.000 1.028 233 N CA 1.158 54.041 53.050 -0.280 0.000 0.893 233 N CB -0.464 37.733 38.487 -0.483 0.000 0.967 233 N HN 0.768 nan 8.380 nan 0.000 0.440 234 Y N -0.600 119.772 120.300 0.119 0.000 2.485 234 Y HA 0.234 4.784 4.550 0.000 0.000 0.260 234 Y C 1.874 177.905 175.900 0.218 0.000 1.173 234 Y CA -0.333 57.894 58.100 0.212 0.000 1.252 234 Y CB 0.016 38.628 38.460 0.254 0.000 1.123 234 Y HN -0.213 nan 8.280 nan 0.000 0.524 235 V N -0.596 119.439 119.914 0.202 0.000 2.282 235 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 235 V C 2.145 178.294 176.094 0.091 0.000 1.057 235 V CA 2.437 64.809 62.300 0.120 0.000 1.032 235 V CB -0.844 31.013 31.823 0.057 0.000 0.645 235 V HN 0.405 nan 8.190 nan 0.000 0.447 236 S N -1.326 114.434 115.700 0.101 0.000 2.351 236 S HA -0.282 4.188 4.470 -0.000 0.000 0.220 236 S C 1.487 176.144 174.600 0.095 0.000 1.035 236 S CA 1.927 60.173 58.200 0.077 0.000 1.031 236 S CB -0.605 62.644 63.200 0.082 0.000 0.928 236 S HN 0.760 nan 8.310 nan 0.000 0.433 237 W N 2.701 124.039 121.300 0.063 0.000 2.317 237 W HA -0.186 4.474 4.660 -0.000 0.000 0.318 237 W C 1.775 178.303 176.519 0.015 0.000 1.227 237 W CA 1.301 58.693 57.345 0.077 0.000 1.269 237 W CB -0.812 28.781 29.460 0.221 0.000 1.155 237 W HN 0.210 nan 8.180 nan 0.000 0.484 238 I N 0.750 121.242 120.570 -0.130 0.000 2.087 238 I HA -0.444 3.726 4.170 -0.000 0.000 0.240 238 I C 2.519 178.358 176.117 -0.463 0.000 1.054 238 I CA 2.227 63.282 61.300 -0.409 0.000 1.311 238 I CB -0.963 36.973 38.000 -0.107 0.000 1.024 238 I HN -0.004 nan 8.210 nan 0.000 0.402 239 K N 0.121 120.368 120.400 -0.255 0.000 2.044 239 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 239 K C 2.201 178.639 176.600 -0.271 0.000 1.049 239 K CA 1.905 58.053 56.287 -0.232 0.000 0.927 239 K CB -0.249 32.179 32.500 -0.121 0.000 0.713 239 K HN 0.189 nan 8.250 nan 0.000 0.443 240 Q N 0.624 120.276 119.800 -0.246 0.000 2.050 240 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 240 Q C 1.832 177.638 176.000 -0.323 0.000 0.980 240 Q CA 2.207 57.879 55.803 -0.217 0.000 0.840 240 Q CB -0.415 28.247 28.738 -0.125 0.000 0.898 240 Q HN 0.230 nan 8.270 nan 0.000 0.424 241 T N 0.733 114.956 114.554 -0.551 0.000 2.684 241 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 241 T C 1.749 176.079 174.700 -0.616 0.000 1.036 241 T CA 1.639 63.366 62.100 -0.621 0.000 1.148 241 T CB -0.310 67.944 68.868 -1.024 0.000 0.863 241 T HN 0.283 nan 8.240 nan 0.000 0.436 242 I N 1.261 121.343 120.570 -0.814 0.000 2.286 242 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 242 I C 2.805 178.733 176.117 -0.315 0.000 1.115 242 I CA 1.061 61.831 61.300 -0.884 0.000 1.392 242 I CB -0.380 37.065 38.000 -0.925 0.000 1.065 242 I HN 0.188 nan 8.210 nan 0.000 0.418 243 A N -0.387 122.289 122.820 -0.240 0.000 2.119 243 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 243 A C 2.320 179.869 177.584 -0.057 0.000 1.153 243 A CA 1.689 53.660 52.037 -0.110 0.000 0.692 243 A CB -0.309 18.629 19.000 -0.102 0.000 0.799 243 A HN 0.406 nan 8.150 nan 0.000 0.458 244 S N -0.263 115.393 115.700 -0.074 0.000 2.497 244 S HA 0.130 4.600 4.470 -0.000 0.000 0.218 244 S C 0.726 175.348 174.600 0.037 0.000 1.023 244 S CA -0.445 57.743 58.200 -0.021 0.000 0.913 244 S CB 0.076 63.254 63.200 -0.037 0.000 0.800 244 S HN 0.576 nan 8.310 nan 0.000 0.505 245 N N 0.000 118.751 118.700 0.085 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.180 53.050 0.217 0.000 0.885 245 N CB 0.000 38.695 38.487 0.347 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667