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 2zrs_1_A DATA FIRST_RESID 24 DATA SEQUENCE DQSFLWNVFQ RVDKDRSGVI SDTELQQALS NGTWTPFNPV TVRSIISMFD DATA SEQUENCE RENKAGVNFS EFTGVWKYIT DWQNVFRTYD RDNSGMIDKN ELKQALSGFG DATA SEQUENCE YRLSDQFHDI LIRKFDRQGR GQIAFDDFIQ GCIVLQRLTD IFRRYDTDQD DATA SEQUENCE GWIQVSYEQY LSMVF 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.333 176.300 0.055 0.000 2.045 24 D CA 0.000 54.115 54.000 0.192 0.000 0.868 24 D CB 0.000 40.894 40.800 0.157 0.000 0.688 25 Q N 0.669 120.281 119.800 -0.313 0.000 2.432 25 Q HA -0.049 4.292 4.340 0.001 0.000 0.205 25 Q C 1.281 177.443 176.000 0.270 0.000 0.945 25 Q CA 1.113 56.874 55.803 -0.070 0.000 0.924 25 Q CB 0.270 28.873 28.738 -0.224 0.000 1.016 25 Q HN 0.592 nan 8.270 nan 0.000 0.503 26 S N -0.252 115.550 115.700 0.170 0.000 2.383 26 S HA -0.139 4.332 4.470 0.001 0.000 0.227 26 S C 1.596 176.343 174.600 0.244 0.000 1.026 26 S CA 0.481 58.790 58.200 0.183 0.000 0.981 26 S CB -0.562 62.667 63.200 0.049 0.000 0.818 26 S HN 0.474 nan 8.310 nan 0.000 0.472 27 F N 1.495 121.491 119.950 0.077 0.000 2.333 27 F HA 0.234 4.761 4.527 0.001 0.000 0.300 27 F C 1.132 176.935 175.800 0.004 0.000 1.083 27 F CA 0.532 58.556 58.000 0.039 0.000 1.395 27 F CB -0.117 38.908 39.000 0.041 0.000 1.056 27 F HN 0.194 nan 8.300 nan 0.000 0.529 28 L N -1.068 120.146 121.223 -0.015 0.000 3.069 28 L HA 0.083 4.423 4.340 0.001 0.000 0.271 28 L C 1.312 178.084 176.870 -0.164 0.000 1.201 28 L CA -0.169 54.543 54.840 -0.213 0.000 1.015 28 L CB -0.798 41.209 42.059 -0.087 0.000 1.371 28 L HN 0.324 nan 8.230 nan 0.000 0.574 29 W N 0.357 121.648 121.300 -0.014 0.000 2.402 29 W HA -0.149 4.512 4.660 0.001 0.000 0.286 29 W C 1.198 177.742 176.519 0.042 0.000 1.221 29 W CA 1.010 58.470 57.345 0.193 0.000 1.257 29 W CB 0.152 29.700 29.460 0.146 0.000 1.120 29 W HN 0.305 nan 8.180 nan 0.000 0.551 30 N N 0.026 118.761 118.700 0.058 0.000 2.550 30 N HA -0.122 4.619 4.740 0.001 0.000 0.186 30 N C 1.499 176.876 175.510 -0.221 0.000 1.110 30 N CA 1.059 54.078 53.050 -0.051 0.000 0.912 30 N CB -0.175 38.296 38.487 -0.026 0.000 0.968 30 N HN -0.083 nan 8.380 nan 0.000 0.448 31 V N -0.513 119.140 119.914 -0.434 0.000 2.649 31 V HA -0.071 4.049 4.120 0.001 0.000 0.248 31 V C 1.136 176.897 176.094 -0.555 0.000 1.054 31 V CA 1.111 63.098 62.300 -0.522 0.000 1.073 31 V CB -0.600 30.858 31.823 -0.609 0.000 0.699 31 V HN 0.180 nan 8.190 nan 0.000 0.463 32 F N -0.213 119.548 119.950 -0.316 0.000 2.456 32 F HA 0.006 4.533 4.527 0.001 0.000 0.298 32 F C 2.522 178.130 175.800 -0.319 0.000 1.104 32 F CA 0.433 58.200 58.000 -0.389 0.000 1.435 32 F CB -0.689 37.950 39.000 -0.601 0.000 1.078 32 F HN 0.058 nan 8.300 nan 0.000 0.546 33 Q N 0.582 120.297 119.800 -0.142 0.000 2.096 33 Q HA -0.195 4.145 4.340 0.001 0.000 0.204 33 Q C 2.388 178.344 176.000 -0.073 0.000 0.982 33 Q CA 1.267 57.014 55.803 -0.093 0.000 0.850 33 Q CB -0.491 28.213 28.738 -0.056 0.000 0.901 33 Q HN 0.387 nan 8.270 nan 0.000 0.422 34 R N 1.084 121.531 120.500 -0.088 0.000 2.235 34 R HA -0.038 4.302 4.340 0.001 0.000 0.213 34 R C 0.847 177.108 176.300 -0.065 0.000 1.059 34 R CA 0.587 56.644 56.100 -0.070 0.000 0.997 34 R CB 0.258 30.513 30.300 -0.076 0.000 0.884 34 R HN 0.136 nan 8.270 nan 0.000 0.462 35 V N 0.254 120.123 119.914 -0.076 0.000 2.169 35 V HA 0.272 4.393 4.120 0.001 0.000 0.271 35 V C -1.520 174.539 176.094 -0.058 0.000 1.372 35 V CA -0.509 61.752 62.300 -0.065 0.000 1.348 35 V CB 0.143 31.919 31.823 -0.078 0.000 1.379 35 V HN 0.274 nan 8.190 nan 0.000 0.491 36 D N 0.043 120.412 120.400 -0.051 0.000 3.118 36 D HA 0.196 4.837 4.640 0.001 0.000 0.259 36 D C 0.466 176.745 176.300 -0.034 0.000 1.292 36 D CA -0.459 53.513 54.000 -0.047 0.000 0.784 36 D CB 0.733 41.501 40.800 -0.053 0.000 1.413 36 D HN 0.210 nan 8.370 nan 0.000 0.583 37 K N -0.037 120.344 120.400 -0.030 0.000 2.228 37 K HA -0.002 4.319 4.320 0.001 0.000 0.202 37 K C -0.001 176.587 176.600 -0.021 0.000 1.051 37 K CA 0.740 57.013 56.287 -0.023 0.000 0.960 37 K CB 0.252 32.740 32.500 -0.019 0.000 0.743 37 K HN 0.332 nan 8.250 nan 0.000 0.458 38 D N -0.003 120.382 120.400 -0.024 0.000 2.720 38 D HA 0.150 4.791 4.640 0.001 0.000 0.285 38 D C -0.115 176.168 176.300 -0.027 0.000 1.359 38 D CA -0.085 53.901 54.000 -0.022 0.000 0.818 38 D CB 0.769 41.557 40.800 -0.020 0.000 1.108 38 D HN 0.050 nan 8.370 nan 0.000 0.474 39 R N -0.407 120.074 120.500 -0.031 0.000 3.943 39 R HA -0.237 4.104 4.340 0.001 0.000 0.459 39 R C 1.594 177.863 176.300 -0.051 0.000 0.939 39 R CA 1.067 57.144 56.100 -0.038 0.000 1.515 39 R CB -2.002 28.280 30.300 -0.029 0.000 2.164 39 R HN 0.101 nan 8.270 nan 0.000 0.516 40 S N -0.927 114.744 115.700 -0.050 0.000 2.406 40 S HA -0.291 4.179 4.470 0.001 0.000 0.242 40 S C 1.775 176.329 174.600 -0.077 0.000 1.079 40 S CA 2.765 60.931 58.200 -0.056 0.000 1.133 40 S CB -0.470 62.700 63.200 -0.051 0.000 1.005 40 S HN 0.892 nan 8.310 nan 0.000 0.443 41 G N -0.418 108.320 108.800 -0.104 0.000 2.498 41 G HA2 -0.299 3.661 3.960 0.001 0.000 0.229 41 G HA3 -0.299 3.661 3.960 0.001 0.000 0.229 41 G C 0.262 175.070 174.900 -0.155 0.000 1.156 41 G CA 0.263 45.267 45.100 -0.160 0.000 0.680 41 G HN 0.675 nan 8.290 nan 0.000 0.512 42 V N 2.404 122.257 119.914 -0.102 0.000 2.567 42 V HA 0.548 4.669 4.120 0.001 0.000 0.289 42 V C 0.867 176.919 176.094 -0.069 0.000 1.049 42 V CA -0.418 61.835 62.300 -0.079 0.000 0.969 42 V CB 1.662 33.454 31.823 -0.052 0.000 0.995 42 V HN 0.364 nan 8.190 nan 0.000 0.471 43 I N 4.441 124.971 120.570 -0.067 0.000 2.269 43 I HA 0.206 4.376 4.170 0.001 0.000 0.293 43 I C 1.020 177.113 176.117 -0.039 0.000 1.106 43 I CA 0.102 61.363 61.300 -0.065 0.000 1.248 43 I CB 0.610 38.552 38.000 -0.097 0.000 1.444 43 I HN 0.802 nan 8.210 nan 0.000 0.497 44 S N 3.855 119.535 115.700 -0.035 0.000 2.634 44 S HA 0.032 4.503 4.470 0.001 0.000 0.254 44 S C 1.263 175.848 174.600 -0.024 0.000 1.299 44 S CA -0.248 57.937 58.200 -0.025 0.000 0.974 44 S CB 0.725 63.912 63.200 -0.022 0.000 1.001 44 S HN 0.710 nan 8.310 nan 0.000 0.584 45 D N 0.290 120.678 120.400 -0.021 0.000 2.103 45 D HA -0.210 4.430 4.640 0.001 0.000 0.190 45 D C 1.795 178.080 176.300 -0.025 0.000 0.997 45 D CA 2.057 56.042 54.000 -0.025 0.000 0.833 45 D CB -1.399 39.388 40.800 -0.021 0.000 0.961 45 D HN 0.632 nan 8.370 nan 0.000 0.447 46 T N -0.308 114.237 114.554 -0.014 0.000 3.055 46 T HA -0.101 4.249 4.350 0.001 0.000 0.265 46 T C 1.490 176.183 174.700 -0.011 0.000 1.111 46 T CA 0.422 62.519 62.100 -0.005 0.000 1.118 46 T CB -0.299 68.571 68.868 0.003 0.000 0.909 46 T HN 0.018 nan 8.240 nan 0.000 0.501 47 E N 0.291 120.477 120.200 -0.023 0.000 2.510 47 E HA -0.046 4.304 4.350 0.001 0.000 0.202 47 E C 1.274 177.850 176.600 -0.040 0.000 1.072 47 E CA 0.411 56.791 56.400 -0.034 0.000 0.883 47 E CB 0.108 29.783 29.700 -0.042 0.000 0.818 47 E HN 0.436 nan 8.360 nan 0.000 0.548 48 L N -0.828 120.379 121.223 -0.027 0.000 2.902 48 L HA 0.090 4.431 4.340 0.001 0.000 0.254 48 L C 1.985 178.862 176.870 0.012 0.000 1.115 48 L CA 0.448 55.278 54.840 -0.015 0.000 0.947 48 L CB -0.043 42.010 42.059 -0.010 0.000 1.369 48 L HN -0.113 nan 8.230 nan 0.000 0.538 49 Q N 0.012 119.820 119.800 0.014 0.000 2.242 49 Q HA -0.292 4.048 4.340 0.001 0.000 0.211 49 Q C 1.162 177.215 176.000 0.089 0.000 0.992 49 Q CA 2.250 58.089 55.803 0.060 0.000 0.889 49 Q CB 0.025 28.796 28.738 0.055 0.000 0.913 49 Q HN 0.632 nan 8.270 nan 0.000 0.422 50 Q N -1.708 118.120 119.800 0.047 0.000 2.280 50 Q HA 0.172 4.513 4.340 0.001 0.000 0.202 50 Q C 0.577 176.595 176.000 0.030 0.000 0.903 50 Q CA 0.260 56.083 55.803 0.034 0.000 0.948 50 Q CB 0.718 29.459 28.738 0.005 0.000 1.058 50 Q HN 0.327 nan 8.270 nan 0.000 0.493 51 A N 0.280 123.131 122.820 0.053 0.000 2.470 51 A HA 0.330 4.651 4.320 0.001 0.000 0.251 51 A C -0.298 177.349 177.584 0.105 0.000 1.245 51 A CA -0.112 51.954 52.037 0.049 0.000 0.932 51 A CB 0.349 19.368 19.000 0.032 0.000 1.037 51 A HN 0.235 nan 8.150 nan 0.000 0.522 52 L N -2.913 118.408 121.223 0.164 0.000 2.565 52 L HA 0.651 4.992 4.340 0.001 0.000 0.261 52 L C -0.344 176.689 176.870 0.272 0.000 0.932 52 L CA -0.536 54.462 54.840 0.262 0.000 0.878 52 L CB 1.071 43.374 42.059 0.407 0.000 1.333 52 L HN -0.077 nan 8.230 nan 0.000 0.409 53 S N 0.749 116.554 115.700 0.175 0.000 2.646 53 S HA 0.487 4.957 4.470 0.001 0.000 0.276 53 S C 0.740 175.344 174.600 0.006 0.000 1.222 53 S CA -0.293 57.955 58.200 0.080 0.000 1.014 53 S CB 0.759 63.981 63.200 0.036 0.000 0.991 53 S HN 0.881 nan 8.310 nan 0.000 0.533 54 N N 2.233 120.862 118.700 -0.118 0.000 2.373 54 N HA 0.156 4.896 4.740 0.001 0.000 0.181 54 N C 1.158 176.701 175.510 0.055 0.000 1.082 54 N CA 0.648 53.571 53.050 -0.211 0.000 0.885 54 N CB 0.319 38.592 38.487 -0.357 0.000 0.977 54 N HN 0.922 nan 8.380 nan 0.000 0.462 55 G N 0.715 109.555 108.800 0.067 0.000 2.201 55 G HA2 -0.246 3.714 3.960 0.001 0.000 0.212 55 G HA3 -0.246 3.714 3.960 0.001 0.000 0.212 55 G C 0.642 175.623 174.900 0.134 0.000 0.994 55 G CA 0.501 45.661 45.100 0.101 0.000 0.644 55 G HN 0.506 nan 8.290 nan 0.000 0.508 56 T N -4.701 109.942 114.554 0.149 0.000 3.200 56 T HA 0.359 4.709 4.350 0.001 0.000 0.284 56 T C 0.995 175.900 174.700 0.343 0.000 1.009 56 T CA 0.522 62.730 62.100 0.180 0.000 0.907 56 T CB 0.053 68.974 68.868 0.089 0.000 1.120 56 T HN 1.072 nan 8.240 nan 0.000 0.534 57 W N 1.506 122.807 121.300 0.001 0.000 1.635 57 W HA -0.303 4.357 4.660 0.000 0.000 0.241 57 W C 0.782 177.308 176.519 0.011 0.000 0.979 57 W CA 1.052 58.401 57.345 0.007 0.000 0.421 57 W CB -2.336 27.128 29.460 0.008 0.000 1.984 57 W HN 0.593 nan 8.180 nan 0.000 1.327 58 T N -0.419 114.275 114.554 0.235 0.000 2.813 58 T HA 0.489 4.840 4.350 0.001 0.000 0.297 58 T C -1.202 173.555 174.700 0.096 0.000 1.036 58 T CA -1.036 61.148 62.100 0.139 0.000 1.044 58 T CB 1.299 70.229 68.868 0.104 0.000 0.993 58 T HN -0.105 nan 8.240 nan 0.000 0.535 59 P HA 0.268 nan 4.420 nan 0.000 0.274 59 P C -0.912 176.481 177.300 0.155 0.000 1.256 59 P CA -0.716 62.452 63.100 0.112 0.000 0.795 59 P CB 0.340 32.101 31.700 0.102 0.000 1.038 60 F N 1.722 121.706 119.950 0.056 0.000 2.421 60 F HA 0.211 4.739 4.527 0.001 0.000 0.358 60 F C 0.932 176.749 175.800 0.029 0.000 1.115 60 F CA -1.328 56.703 58.000 0.052 0.000 1.160 60 F CB -0.685 38.349 39.000 0.057 0.000 1.123 60 F HN 0.266 nan 8.300 nan 0.000 0.508 61 N N 8.400 127.389 118.700 0.481 0.000 2.365 61 N HA -0.011 4.730 4.740 0.001 0.000 0.265 61 N C -1.750 173.837 175.510 0.129 0.000 1.288 61 N CA -0.801 52.393 53.050 0.240 0.000 0.869 61 N CB 0.724 39.329 38.487 0.198 0.000 1.071 61 N HN 0.296 nan 8.380 nan 0.000 0.480 62 P HA -0.161 nan 4.420 nan 0.000 0.219 62 P C 1.171 178.459 177.300 -0.020 0.000 1.146 62 P CA 0.758 63.859 63.100 0.001 0.000 0.808 62 P CB 0.197 31.904 31.700 0.012 0.000 0.779 63 V N 0.464 120.382 119.914 0.007 0.000 2.407 63 V HA -0.189 3.932 4.120 0.001 0.000 0.248 63 V C 2.469 178.545 176.094 -0.030 0.000 1.055 63 V CA 2.510 64.810 62.300 -0.001 0.000 1.049 63 V CB -1.892 29.945 31.823 0.023 0.000 0.662 63 V HN 0.208 nan 8.190 nan 0.000 0.455 64 T N -0.346 114.187 114.554 -0.036 0.000 2.951 64 T HA -0.080 4.271 4.350 0.001 0.000 0.268 64 T C 1.886 176.448 174.700 -0.231 0.000 1.073 64 T CA 1.235 63.269 62.100 -0.111 0.000 1.134 64 T CB 0.005 68.854 68.868 -0.032 0.000 0.884 64 T HN 0.316 nan 8.240 nan 0.000 0.479 65 V N 1.638 121.415 119.914 -0.228 0.000 2.255 65 V HA -0.086 4.035 4.120 0.001 0.000 0.243 65 V C 2.669 178.679 176.094 -0.140 0.000 1.038 65 V CA 1.300 63.454 62.300 -0.244 0.000 1.008 65 V CB -0.457 31.249 31.823 -0.195 0.000 0.645 65 V HN 0.283 nan 8.190 nan 0.000 0.449 66 R N 0.329 120.778 120.500 -0.085 0.000 2.249 66 R HA -0.098 4.243 4.340 0.001 0.000 0.230 66 R C 2.402 178.679 176.300 -0.038 0.000 1.121 66 R CA 1.268 57.341 56.100 -0.046 0.000 0.997 66 R CB -0.679 29.604 30.300 -0.028 0.000 0.867 66 R HN 0.492 nan 8.270 nan 0.000 0.465 67 S N 0.811 116.472 115.700 -0.065 0.000 2.423 67 S HA -0.013 4.458 4.470 0.001 0.000 0.231 67 S C 1.861 176.433 174.600 -0.046 0.000 1.014 67 S CA 0.795 58.961 58.200 -0.057 0.000 0.965 67 S CB -0.011 63.132 63.200 -0.095 0.000 0.785 67 S HN 0.305 nan 8.310 nan 0.000 0.495 68 I N -0.269 120.250 120.570 -0.085 0.000 3.228 68 I HA 0.078 4.249 4.170 0.001 0.000 0.279 68 I C 1.412 177.541 176.117 0.021 0.000 1.221 68 I CA 0.595 61.834 61.300 -0.102 0.000 1.458 68 I CB -0.138 37.745 38.000 -0.195 0.000 1.105 68 I HN 0.200 nan 8.210 nan 0.000 0.445 69 I N 0.059 120.652 120.570 0.040 0.000 2.685 69 I HA -0.054 4.117 4.170 0.001 0.000 0.251 69 I C 2.380 178.554 176.117 0.095 0.000 1.102 69 I CA 0.808 62.162 61.300 0.089 0.000 1.442 69 I CB -0.237 37.791 38.000 0.048 0.000 1.194 69 I HN -0.092 nan 8.210 nan 0.000 0.448 70 S N 0.779 116.511 115.700 0.054 0.000 2.465 70 S HA -0.135 4.335 4.470 0.001 0.000 0.241 70 S C 1.818 176.451 174.600 0.055 0.000 1.000 70 S CA 1.318 59.543 58.200 0.042 0.000 0.964 70 S CB -0.315 62.898 63.200 0.021 0.000 0.763 70 S HN 0.439 nan 8.310 nan 0.000 0.512 71 M N -0.688 118.974 119.600 0.104 0.000 2.567 71 M HA 0.276 4.757 4.480 0.001 0.000 0.261 71 M C -0.055 176.368 176.300 0.203 0.000 1.180 71 M CA 1.037 56.420 55.300 0.139 0.000 1.143 71 M CB 0.352 33.058 32.600 0.176 0.000 1.319 71 M HN 0.222 nan 8.290 nan 0.000 0.490 72 F N 1.005 120.939 119.950 -0.027 0.000 2.908 72 F HA 0.282 4.809 4.527 0.001 0.000 0.328 72 F C -0.701 175.112 175.800 0.021 0.000 1.211 72 F CA -0.808 57.186 58.000 -0.011 0.000 1.291 72 F CB 0.549 39.554 39.000 0.008 0.000 0.962 72 F HN 0.094 nan 8.300 nan 0.000 0.505 73 D N -0.762 119.695 120.400 0.095 0.000 2.931 73 D HA 0.214 4.854 4.640 0.001 0.000 0.215 73 D C 0.601 176.909 176.300 0.013 0.000 1.297 73 D CA -0.450 53.585 54.000 0.058 0.000 0.892 73 D CB 1.342 42.188 40.800 0.077 0.000 1.642 73 D HN -0.137 nan 8.370 nan 0.000 0.560 74 R N 1.471 121.968 120.500 -0.005 0.000 2.115 74 R HA 0.068 4.409 4.340 0.001 0.000 0.226 74 R C 0.055 176.353 176.300 -0.004 0.000 1.100 74 R CA 0.907 56.997 56.100 -0.015 0.000 0.980 74 R CB 0.096 30.383 30.300 -0.023 0.000 0.875 74 R HN 0.446 nan 8.270 nan 0.000 0.445 75 E N 0.941 121.145 120.200 0.006 0.000 2.366 75 E HA -0.081 4.269 4.350 0.001 0.000 0.266 75 E C -0.379 176.225 176.600 0.006 0.000 1.015 75 E CA 0.041 56.445 56.400 0.006 0.000 0.906 75 E CB 0.351 30.057 29.700 0.010 0.000 0.979 75 E HN 0.273 nan 8.360 nan 0.000 0.443 76 N N 2.672 121.373 118.700 0.002 0.000 2.542 76 N HA -0.082 4.659 4.740 0.001 0.000 0.234 76 N C -0.107 175.403 175.510 0.001 0.000 1.257 76 N CA 0.134 53.185 53.050 0.001 0.000 0.883 76 N CB 0.134 38.620 38.487 -0.002 0.000 1.197 76 N HN 0.243 nan 8.380 nan 0.000 0.488 77 K N -1.044 119.358 120.400 0.003 0.000 2.517 77 K HA 0.344 4.665 4.320 0.001 0.000 0.210 77 K C 0.148 176.749 176.600 0.002 0.000 1.166 77 K CA 0.015 56.302 56.287 0.000 0.000 1.030 77 K CB 0.262 32.762 32.500 -0.001 0.000 0.974 77 K HN -0.004 nan 8.250 nan 0.000 0.585 78 A N -0.003 122.822 122.820 0.008 0.000 2.301 78 A HA 0.266 4.587 4.320 0.001 0.000 0.283 78 A C 0.360 177.949 177.584 0.009 0.000 1.419 78 A CA 0.648 52.691 52.037 0.011 0.000 0.730 78 A CB -1.852 17.150 19.000 0.003 0.000 1.161 78 A HN 0.990 nan 8.150 nan 0.000 0.356 79 G N -0.442 108.369 108.800 0.019 0.000 2.682 79 G HA2 0.711 4.672 3.960 0.001 0.000 0.300 79 G HA3 0.711 4.672 3.960 0.001 0.000 0.300 79 G C -0.389 174.530 174.900 0.032 0.000 1.396 79 G CA 0.531 45.638 45.100 0.012 0.000 1.104 79 G HN 1.938 nan 8.290 nan 0.000 0.587 80 V N 0.295 120.235 119.914 0.043 0.000 3.438 80 V HA 0.995 5.116 4.120 0.001 0.000 0.298 80 V C 0.111 176.257 176.094 0.087 0.000 1.148 80 V CA -0.372 61.989 62.300 0.101 0.000 0.994 80 V CB 1.610 33.549 31.823 0.194 0.000 1.236 80 V HN 1.336 nan 8.190 nan 0.000 0.455 81 N N -3.154 115.654 118.700 0.180 0.000 3.387 81 N HA 0.273 5.013 4.740 0.001 0.000 0.294 81 N C -0.027 175.718 175.510 0.392 0.000 1.519 81 N CA -0.364 52.807 53.050 0.202 0.000 0.875 81 N CB 0.289 38.859 38.487 0.139 0.000 1.657 81 N HN 0.491 nan 8.380 nan 0.000 0.527 82 F N 1.089 121.164 119.950 0.209 0.000 2.095 82 F HA -0.019 4.509 4.527 0.001 0.000 0.298 82 F C 1.828 177.769 175.800 0.235 0.000 1.104 82 F CA 2.019 60.179 58.000 0.268 0.000 1.232 82 F CB -0.880 38.241 39.000 0.203 0.000 0.987 82 F HN 0.510 nan 8.300 nan 0.000 0.475 83 S N -0.541 115.190 115.700 0.051 0.000 2.462 83 S HA -0.230 4.241 4.470 0.001 0.000 0.243 83 S C 1.609 176.187 174.600 -0.037 0.000 1.003 83 S CA 1.801 59.942 58.200 -0.099 0.000 0.970 83 S CB -0.280 62.907 63.200 -0.021 0.000 0.762 83 S HN 0.613 nan 8.310 nan 0.000 0.510 84 E N -1.960 118.313 120.200 0.122 0.000 2.617 84 E HA 0.243 4.593 4.350 0.001 0.000 0.208 84 E C 0.964 177.809 176.600 0.407 0.000 0.888 84 E CA -0.227 56.298 56.400 0.208 0.000 1.485 84 E CB 0.022 29.829 29.700 0.177 0.000 1.482 84 E HN 0.345 nan 8.360 nan 0.000 0.813 85 F N 1.992 122.118 119.950 0.295 0.000 2.365 85 F HA -0.102 4.426 4.527 0.001 0.000 0.300 85 F C 1.794 177.856 175.800 0.437 0.000 1.090 85 F CA 1.432 59.637 58.000 0.342 0.000 1.408 85 F CB -0.168 39.032 39.000 0.333 0.000 1.060 85 F HN -0.115 nan 8.300 nan 0.000 0.534 86 T N -0.570 114.205 114.554 0.370 0.000 2.946 86 T HA -0.144 4.207 4.350 0.001 0.000 0.270 86 T C 1.834 176.742 174.700 0.347 0.000 1.129 86 T CA 1.364 63.689 62.100 0.374 0.000 1.103 86 T CB -0.670 68.355 68.868 0.262 0.000 0.839 86 T HN 0.514 nan 8.240 nan 0.000 0.544 87 G N -0.766 108.187 108.800 0.254 0.000 2.453 87 G HA2 0.151 4.112 3.960 0.001 0.000 0.184 87 G HA3 0.151 4.112 3.960 0.001 0.000 0.184 87 G C 1.318 176.170 174.900 -0.079 0.000 1.342 87 G CA 0.119 45.331 45.100 0.187 0.000 0.771 87 G HN 0.355 nan 8.290 nan 0.000 0.956 88 V N 0.922 120.871 119.914 0.058 0.000 2.250 88 V HA -0.227 3.893 4.120 0.001 0.000 0.250 88 V C 2.342 178.298 176.094 -0.230 0.000 1.060 88 V CA 2.582 64.772 62.300 -0.183 0.000 1.030 88 V CB -0.657 31.371 31.823 0.342 0.000 0.643 88 V HN 0.695 nan 8.190 nan 0.000 0.445 89 W N 1.791 122.849 121.300 -0.403 0.000 2.379 89 W HA -0.223 4.438 4.660 0.001 0.000 0.307 89 W C 2.435 178.840 176.519 -0.189 0.000 1.200 89 W CA 1.792 58.940 57.345 -0.329 0.000 1.297 89 W CB -0.427 28.700 29.460 -0.554 0.000 1.140 89 W HN 0.114 nan 8.180 nan 0.000 0.507 90 K N -0.180 119.608 120.400 -1.020 0.000 2.173 90 K HA -0.334 3.987 4.320 0.001 0.000 0.207 90 K C 2.154 178.410 176.600 -0.574 0.000 1.046 90 K CA 2.176 57.706 56.287 -1.262 0.000 0.929 90 K CB -1.232 30.877 32.500 -0.651 0.000 0.720 90 K HN 0.569 nan 8.250 nan 0.000 0.453 91 Y N 0.051 120.015 120.300 -0.560 0.000 2.293 91 Y HA -0.120 4.431 4.550 0.001 0.000 0.291 91 Y C 1.551 177.309 175.900 -0.236 0.000 1.137 91 Y CA 0.966 58.829 58.100 -0.395 0.000 1.202 91 Y CB 0.157 38.252 38.460 -0.608 0.000 0.990 91 Y HN 0.035 nan 8.280 nan 0.000 0.537 92 I N -0.986 119.470 120.570 -0.190 0.000 2.617 92 I HA -0.211 3.959 4.170 0.001 0.000 0.256 92 I C 1.910 178.060 176.117 0.054 0.000 1.167 92 I CA 1.257 62.558 61.300 0.002 0.000 1.469 92 I CB -0.478 37.581 38.000 0.098 0.000 1.098 92 I HN 0.054 nan 8.210 nan 0.000 0.436 93 T N -0.334 114.119 114.554 -0.169 0.000 3.023 93 T HA -0.067 4.284 4.350 0.001 0.000 0.266 93 T C 1.372 176.067 174.700 -0.008 0.000 1.093 93 T CA 0.894 62.925 62.100 -0.115 0.000 1.129 93 T CB -0.212 68.451 68.868 -0.342 0.000 0.899 93 T HN 0.267 nan 8.240 nan 0.000 0.491 94 D N 0.291 120.716 120.400 0.042 0.000 2.123 94 D HA -0.034 4.606 4.640 0.001 0.000 0.200 94 D C 1.686 178.161 176.300 0.291 0.000 0.976 94 D CA 0.741 54.865 54.000 0.206 0.000 0.831 94 D CB -0.159 40.880 40.800 0.399 0.000 0.974 94 D HN 0.498 nan 8.370 nan 0.000 0.469 95 W N 1.790 123.055 121.300 -0.058 0.000 2.476 95 W HA -0.090 4.571 4.660 0.001 0.000 0.281 95 W C 2.304 178.865 176.519 0.070 0.000 1.230 95 W CA 0.611 57.944 57.345 -0.020 0.000 1.287 95 W CB 0.299 29.709 29.460 -0.082 0.000 1.108 95 W HN 0.112 nan 8.180 nan 0.000 0.567 96 Q N -0.327 119.606 119.800 0.222 0.000 2.119 96 Q HA -0.171 4.170 4.340 0.001 0.000 0.201 96 Q C 1.539 177.581 176.000 0.070 0.000 0.972 96 Q CA 1.229 57.084 55.803 0.087 0.000 0.847 96 Q CB -1.116 27.623 28.738 0.001 0.000 0.903 96 Q HN 0.325 nan 8.270 nan 0.000 0.433 97 N N 0.678 119.418 118.700 0.067 0.000 2.061 97 N HA -0.163 4.577 4.740 0.001 0.000 0.193 97 N C 1.958 177.501 175.510 0.055 0.000 1.030 97 N CA 1.849 54.927 53.050 0.048 0.000 0.856 97 N CB -0.105 38.414 38.487 0.054 0.000 1.023 97 N HN 0.100 nan 8.380 nan 0.000 0.424 98 V N 1.549 121.501 119.914 0.064 0.000 2.223 98 V HA -0.252 3.869 4.120 0.001 0.000 0.244 98 V C 1.917 178.146 176.094 0.224 0.000 1.045 98 V CA 1.628 64.013 62.300 0.142 0.000 1.000 98 V CB -0.933 30.898 31.823 0.014 0.000 0.635 98 V HN 0.269 nan 8.190 nan 0.000 0.445 99 F N 0.627 120.473 119.950 -0.173 0.000 2.048 99 F HA -0.377 4.151 4.527 0.001 0.000 0.296 99 F C 2.856 178.592 175.800 -0.106 0.000 1.109 99 F CA 2.197 60.035 58.000 -0.269 0.000 1.214 99 F CB -0.084 38.695 39.000 -0.370 0.000 0.963 99 F HN 0.028 nan 8.300 nan 0.000 0.491 100 R N -0.706 119.786 120.500 -0.013 0.000 2.073 100 R HA -0.154 4.187 4.340 0.001 0.000 0.234 100 R C 1.787 178.033 176.300 -0.090 0.000 1.134 100 R CA 1.928 57.967 56.100 -0.103 0.000 0.952 100 R CB -1.068 29.193 30.300 -0.064 0.000 0.850 100 R HN 0.358 nan 8.270 nan 0.000 0.433 101 T N -2.144 112.377 114.554 -0.055 0.000 3.361 101 T HA 0.005 4.355 4.350 0.001 0.000 0.251 101 T C 0.769 175.267 174.700 -0.337 0.000 1.131 101 T CA 0.613 62.614 62.100 -0.164 0.000 1.001 101 T CB -0.138 68.630 68.868 -0.166 0.000 1.003 101 T HN 0.268 nan 8.240 nan 0.000 0.558 102 Y N -0.272 119.961 120.300 -0.112 0.000 2.731 102 Y HA 0.262 4.812 4.550 0.001 0.000 0.269 102 Y C 0.849 176.655 175.900 -0.156 0.000 1.156 102 Y CA -0.987 57.042 58.100 -0.117 0.000 1.191 102 Y CB 0.327 38.735 38.460 -0.087 0.000 1.382 102 Y HN 0.124 nan 8.280 nan 0.000 0.477 103 D N 1.971 122.315 120.400 -0.093 0.000 2.819 103 D HA -0.110 4.530 4.640 0.001 0.000 0.236 103 D C 1.046 177.278 176.300 -0.114 0.000 1.181 103 D CA 0.676 54.564 54.000 -0.186 0.000 0.855 103 D CB 0.861 41.470 40.800 -0.317 0.000 1.146 103 D HN 0.190 nan 8.370 nan 0.000 0.540 104 R N 2.472 122.922 120.500 -0.082 0.000 2.057 104 R HA -0.044 4.297 4.340 0.001 0.000 0.224 104 R C 1.204 177.461 176.300 -0.073 0.000 1.136 104 R CA 1.083 57.142 56.100 -0.069 0.000 0.968 104 R CB 0.112 30.384 30.300 -0.047 0.000 0.863 104 R HN 0.360 nan 8.270 nan 0.000 0.433 105 D N 0.750 121.105 120.400 -0.075 0.000 2.264 105 D HA -0.097 4.543 4.640 0.001 0.000 0.208 105 D C 0.014 176.265 176.300 -0.082 0.000 0.966 105 D CA 0.795 54.753 54.000 -0.070 0.000 0.864 105 D CB -0.061 40.701 40.800 -0.063 0.000 0.933 105 D HN 0.327 nan 8.370 nan 0.000 0.499 106 N N -0.106 118.527 118.700 -0.112 0.000 2.778 106 N HA -0.197 4.544 4.740 0.001 0.000 0.249 106 N C 0.681 176.120 175.510 -0.119 0.000 1.069 106 N CA 0.730 53.704 53.050 -0.126 0.000 0.831 106 N CB -1.581 36.848 38.487 -0.096 0.000 1.142 106 N HN 0.074 nan 8.380 nan 0.000 0.573 107 S N -0.524 115.110 115.700 -0.111 0.000 2.607 107 S HA 0.265 4.736 4.470 0.001 0.000 0.224 107 S C 1.502 176.041 174.600 -0.102 0.000 0.969 107 S CA 1.165 59.314 58.200 -0.086 0.000 0.927 107 S CB -0.263 62.898 63.200 -0.064 0.000 0.772 107 S HN 0.833 nan 8.310 nan 0.000 0.533 108 G N 0.771 109.462 108.800 -0.182 0.000 2.143 108 G HA2 -0.224 3.737 3.960 0.001 0.000 0.249 108 G HA3 -0.224 3.737 3.960 0.001 0.000 0.249 108 G C -0.104 174.658 174.900 -0.231 0.000 0.981 108 G CA 0.411 45.369 45.100 -0.237 0.000 0.665 108 G HN 0.504 nan 8.290 nan 0.000 0.528 109 M N -0.277 119.202 119.600 -0.202 0.000 2.484 109 M HA 0.582 5.062 4.480 0.001 0.000 0.289 109 M C -0.351 175.898 176.300 -0.085 0.000 1.206 109 M CA -0.774 54.488 55.300 -0.064 0.000 0.892 109 M CB 2.529 35.147 32.600 0.031 0.000 1.712 109 M HN 0.011 nan 8.290 nan 0.000 0.462 110 I N 1.684 122.277 120.570 0.039 0.000 2.359 110 I HA 0.267 4.437 4.170 0.001 0.000 0.294 110 I C -0.417 175.740 176.117 0.066 0.000 0.987 110 I CA -0.616 60.713 61.300 0.049 0.000 1.225 110 I CB 1.436 39.526 38.000 0.149 0.000 1.366 110 I HN 0.708 nan 8.210 nan 0.000 0.466 111 D N 4.861 125.278 120.400 0.028 0.000 2.529 111 D HA 0.271 4.911 4.640 0.001 0.000 0.273 111 D C 0.693 177.006 176.300 0.022 0.000 1.197 111 D CA -0.690 53.327 54.000 0.027 0.000 1.070 111 D CB 1.026 41.831 40.800 0.008 0.000 1.134 111 D HN 0.281 nan 8.370 nan 0.000 0.590 112 K N -0.631 119.780 120.400 0.019 0.000 2.026 112 K HA -0.179 4.142 4.320 0.001 0.000 0.208 112 K C 1.844 178.417 176.600 -0.044 0.000 1.048 112 K CA 1.116 57.409 56.287 0.011 0.000 0.929 112 K CB -0.317 32.197 32.500 0.024 0.000 0.713 112 K HN 0.453 nan 8.250 nan 0.000 0.439 113 N N 1.038 119.711 118.700 -0.045 0.000 2.104 113 N HA -0.231 4.510 4.740 0.001 0.000 0.190 113 N C 1.669 177.133 175.510 -0.076 0.000 1.024 113 N CA 1.465 54.473 53.050 -0.070 0.000 0.853 113 N CB 0.135 38.596 38.487 -0.043 0.000 1.008 113 N HN 0.157 nan 8.380 nan 0.000 0.424 114 E N 0.201 120.374 120.200 -0.044 0.000 2.107 114 E HA -0.037 4.313 4.350 0.001 0.000 0.191 114 E C 1.863 178.426 176.600 -0.063 0.000 0.982 114 E CA 0.459 56.843 56.400 -0.027 0.000 0.809 114 E CB -0.087 29.609 29.700 -0.006 0.000 0.756 114 E HN 0.238 nan 8.360 nan 0.000 0.459 115 L N 0.637 121.824 121.223 -0.061 0.000 2.240 115 L HA -0.011 4.330 4.340 0.001 0.000 0.211 115 L C 1.556 178.349 176.870 -0.127 0.000 1.106 115 L CA 1.380 56.178 54.840 -0.069 0.000 0.793 115 L CB -0.039 42.029 42.059 0.016 0.000 0.927 115 L HN -0.053 nan 8.230 nan 0.000 0.446 116 K N -0.912 119.334 120.400 -0.257 0.000 2.442 116 K HA -0.183 4.138 4.320 0.001 0.000 0.199 116 K C 1.656 178.105 176.600 -0.252 0.000 1.044 116 K CA 1.217 57.188 56.287 -0.526 0.000 0.941 116 K CB 0.010 32.150 32.500 -0.600 0.000 0.759 116 K HN 0.548 nan 8.250 nan 0.000 0.472 117 Q N -1.306 118.383 119.800 -0.185 0.000 2.471 117 Q HA 0.173 4.513 4.340 0.001 0.000 0.241 117 Q C 1.987 177.843 176.000 -0.240 0.000 0.886 117 Q CA 0.434 56.173 55.803 -0.107 0.000 0.953 117 Q CB 0.279 29.029 28.738 0.020 0.000 1.108 117 Q HN 0.210 nan 8.270 nan 0.000 0.575 118 A N 1.354 123.844 122.820 -0.549 0.000 1.872 118 A HA -0.055 4.265 4.320 0.001 0.000 0.214 118 A C 2.090 178.831 177.584 -1.405 0.000 1.187 118 A CA 0.837 52.139 52.037 -1.225 0.000 0.614 118 A CB -0.681 17.676 19.000 -1.072 0.000 0.826 118 A HN 0.222 nan 8.150 nan 0.000 0.442 119 L N 0.648 121.452 121.223 -0.699 0.000 2.012 119 L HA -0.217 4.124 4.340 0.001 0.000 0.210 119 L C 2.925 179.627 176.870 -0.279 0.000 1.073 119 L CA 1.847 56.431 54.840 -0.426 0.000 0.748 119 L CB -0.539 41.429 42.059 -0.152 0.000 0.891 119 L HN 0.605 nan 8.230 nan 0.000 0.431 120 S N -0.569 115.025 115.700 -0.177 0.000 2.515 120 S HA -0.049 4.421 4.470 0.001 0.000 0.231 120 S C 1.916 176.453 174.600 -0.104 0.000 0.987 120 S CA 0.614 58.789 58.200 -0.041 0.000 0.936 120 S CB -0.478 62.717 63.200 -0.008 0.000 0.766 120 S HN 0.440 nan 8.310 nan 0.000 0.528 121 G N 0.850 109.449 108.800 -0.334 0.000 2.448 121 G HA2 0.055 4.015 3.960 0.001 0.000 0.218 121 G HA3 0.055 4.015 3.960 0.001 0.000 0.218 121 G C 0.764 175.604 174.900 -0.101 0.000 1.135 121 G CA 0.088 45.046 45.100 -0.238 0.000 0.784 121 G HN 0.667 nan 8.290 nan 0.000 0.543 122 F N 1.033 121.062 119.950 0.131 0.000 2.663 122 F HA 0.374 4.901 4.527 0.001 0.000 0.299 122 F C 1.665 177.616 175.800 0.251 0.000 1.143 122 F CA -0.174 57.948 58.000 0.203 0.000 1.387 122 F CB 0.100 39.243 39.000 0.238 0.000 1.019 122 F HN 0.133 nan 8.300 nan 0.000 0.523 123 G N 0.790 109.739 108.800 0.249 0.000 2.351 123 G HA2 -0.327 3.633 3.960 0.001 0.000 0.297 123 G HA3 -0.327 3.633 3.960 0.001 0.000 0.297 123 G C -0.754 174.162 174.900 0.026 0.000 1.054 123 G CA -0.332 44.833 45.100 0.109 0.000 1.123 123 G HN 0.485 nan 8.290 nan 0.000 0.512 124 Y N -0.486 119.843 120.300 0.049 0.000 2.341 124 Y HA 0.623 5.174 4.550 0.001 0.000 0.338 124 Y C 0.864 176.785 175.900 0.035 0.000 0.965 124 Y CA -1.123 57.001 58.100 0.040 0.000 1.108 124 Y CB 1.561 40.049 38.460 0.046 0.000 1.180 124 Y HN 0.113 nan 8.280 nan 0.000 0.458 125 R N 5.345 125.923 120.500 0.129 0.000 3.050 125 R HA 0.373 4.713 4.340 0.001 0.000 0.275 125 R C -0.894 175.470 176.300 0.108 0.000 1.373 125 R CA -0.112 56.050 56.100 0.104 0.000 1.612 125 R CB -0.165 30.164 30.300 0.048 0.000 1.218 125 R HN 0.736 nan 8.270 nan 0.000 0.621 126 L N -0.220 121.090 121.223 0.146 0.000 2.874 126 L HA 0.549 4.890 4.340 0.001 0.000 0.229 126 L C 0.861 177.806 176.870 0.125 0.000 1.200 126 L CA -0.771 54.131 54.840 0.103 0.000 0.976 126 L CB 0.500 42.556 42.059 -0.006 0.000 1.887 126 L HN 0.286 nan 8.230 nan 0.000 0.543 127 S N -2.837 112.929 115.700 0.111 0.000 2.595 127 S HA 0.159 4.630 4.470 0.001 0.000 0.281 127 S C 0.259 175.024 174.600 0.275 0.000 1.117 127 S CA -0.649 57.663 58.200 0.186 0.000 0.873 127 S CB 1.680 64.946 63.200 0.110 0.000 1.108 127 S HN 0.750 nan 8.310 nan 0.000 0.477 128 D N 1.159 121.717 120.400 0.264 0.000 2.242 128 D HA -0.299 4.342 4.640 0.001 0.000 0.190 128 D C 1.674 178.093 176.300 0.199 0.000 1.012 128 D CA 2.536 56.667 54.000 0.219 0.000 0.875 128 D CB -0.056 40.812 40.800 0.114 0.000 0.922 128 D HN 0.748 nan 8.370 nan 0.000 0.448 129 Q N -0.855 119.036 119.800 0.152 0.000 2.230 129 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 129 Q C 2.151 178.267 176.000 0.194 0.000 0.963 129 Q CA 0.664 56.546 55.803 0.132 0.000 0.866 129 Q CB -0.863 27.925 28.738 0.084 0.000 0.931 129 Q HN 0.372 nan 8.270 nan 0.000 0.452 130 F N 1.950 121.880 119.950 -0.033 0.000 2.473 130 F HA 0.054 4.582 4.527 0.001 0.000 0.294 130 F C 1.498 177.232 175.800 -0.109 0.000 1.103 130 F CA 0.158 58.101 58.000 -0.095 0.000 1.442 130 F CB -0.177 38.724 39.000 -0.164 0.000 1.097 130 F HN 0.117 nan 8.300 nan 0.000 0.547 131 H N 0.532 119.645 119.070 0.072 0.000 2.574 131 H HA 0.035 4.591 4.556 0.001 0.000 0.277 131 H C 0.257 175.588 175.328 0.005 0.000 1.058 131 H CA 1.225 57.255 56.048 -0.029 0.000 1.171 131 H CB -0.543 29.209 29.762 -0.015 0.000 1.304 131 H HN 0.521 nan 8.280 nan 0.000 0.620 132 D N -2.285 118.192 120.400 0.128 0.000 2.497 132 D HA 0.015 4.655 4.640 0.001 0.000 0.256 132 D C 1.362 177.721 176.300 0.099 0.000 1.273 132 D CA -0.166 53.894 54.000 0.101 0.000 0.812 132 D CB 0.099 40.954 40.800 0.091 0.000 1.190 132 D HN 0.010 nan 8.370 nan 0.000 0.524 133 I N 0.369 121.025 120.570 0.144 0.000 2.867 133 I HA 0.075 4.245 4.170 0.001 0.000 0.265 133 I C 1.811 178.005 176.117 0.128 0.000 1.162 133 I CA 0.336 61.743 61.300 0.178 0.000 1.471 133 I CB -0.286 37.923 38.000 0.348 0.000 1.123 133 I HN 0.122 nan 8.210 nan 0.000 0.440 134 L N 1.396 122.639 121.223 0.033 0.000 1.961 134 L HA -0.139 4.201 4.340 0.001 0.000 0.210 134 L C 2.449 179.452 176.870 0.222 0.000 1.072 134 L CA 1.811 56.678 54.840 0.045 0.000 0.749 134 L CB -0.767 41.171 42.059 -0.201 0.000 0.889 134 L HN 0.041 nan 8.230 nan 0.000 0.432 135 I N -0.277 120.398 120.570 0.176 0.000 2.227 135 I HA -0.429 3.741 4.170 0.001 0.000 0.250 135 I C 2.600 178.820 176.117 0.172 0.000 1.087 135 I CA 1.709 63.145 61.300 0.226 0.000 1.352 135 I CB -1.281 36.795 38.000 0.126 0.000 1.043 135 I HN 0.414 nan 8.210 nan 0.000 0.425 136 R N 0.823 121.348 120.500 0.041 0.000 2.103 136 R HA -0.227 4.113 4.340 0.001 0.000 0.242 136 R C 2.231 178.423 176.300 -0.180 0.000 1.142 136 R CA 1.743 57.817 56.100 -0.043 0.000 0.960 136 R CB -0.412 29.868 30.300 -0.033 0.000 0.858 136 R HN 0.239 nan 8.270 nan 0.000 0.439 137 K N 0.154 120.270 120.400 -0.473 0.000 2.365 137 K HA -0.069 4.252 4.320 0.001 0.000 0.199 137 K C 0.841 177.000 176.600 -0.734 0.000 1.045 137 K CA 1.267 57.091 56.287 -0.772 0.000 0.962 137 K CB 0.212 31.989 32.500 -1.204 0.000 0.759 137 K HN 0.157 nan 8.250 nan 0.000 0.469 138 F N -1.298 118.655 119.950 0.005 0.000 2.711 138 F HA 0.234 4.761 4.527 0.001 0.000 0.296 138 F C 0.242 176.058 175.800 0.026 0.000 1.096 138 F CA -0.851 57.155 58.000 0.010 0.000 1.280 138 F CB -0.149 38.851 39.000 -0.000 0.000 1.060 138 F HN -0.125 nan 8.300 nan 0.000 0.608 139 D N 1.571 122.080 120.400 0.182 0.000 2.398 139 D HA 0.100 4.741 4.640 0.001 0.000 0.250 139 D C 1.297 177.636 176.300 0.065 0.000 1.287 139 D CA 0.258 54.329 54.000 0.118 0.000 0.992 139 D CB 0.489 41.349 40.800 0.100 0.000 1.071 139 D HN 0.106 nan 8.370 nan 0.000 0.514 140 R N 1.694 122.233 120.500 0.066 0.000 2.060 140 R HA -0.125 4.215 4.340 0.001 0.000 0.225 140 R C 2.354 178.673 176.300 0.031 0.000 1.155 140 R CA 1.173 57.297 56.100 0.040 0.000 0.930 140 R CB -0.291 30.037 30.300 0.045 0.000 0.829 140 R HN 0.550 nan 8.270 nan 0.000 0.433 141 Q N 0.174 119.995 119.800 0.034 0.000 2.182 141 Q HA -0.196 4.144 4.340 0.001 0.000 0.213 141 Q C 1.065 177.076 176.000 0.018 0.000 1.000 141 Q CA 1.970 57.786 55.803 0.022 0.000 0.889 141 Q CB -0.672 28.079 28.738 0.021 0.000 0.932 141 Q HN 0.651 nan 8.270 nan 0.000 0.415 142 G N 0.733 109.548 108.800 0.026 0.000 2.140 142 G HA2 -0.257 3.703 3.960 0.001 0.000 0.211 142 G HA3 -0.257 3.703 3.960 0.001 0.000 0.211 142 G C 0.652 175.564 174.900 0.020 0.000 1.013 142 G CA 0.279 45.392 45.100 0.021 0.000 0.705 142 G HN 0.394 nan 8.290 nan 0.000 0.508 143 R N 0.158 120.673 120.500 0.025 0.000 2.300 143 R HA 0.367 4.708 4.340 0.001 0.000 0.199 143 R C 1.737 178.054 176.300 0.027 0.000 0.920 143 R CA 0.644 56.757 56.100 0.020 0.000 1.046 143 R CB 0.273 30.582 30.300 0.016 0.000 0.984 143 R HN 1.395 nan 8.270 nan 0.000 0.493 144 G N 1.857 110.681 108.800 0.039 0.000 2.370 144 G HA2 -0.254 3.706 3.960 0.001 0.000 0.268 144 G HA3 -0.254 3.706 3.960 0.001 0.000 0.268 144 G C -0.439 174.495 174.900 0.057 0.000 1.122 144 G CA -0.168 44.961 45.100 0.047 0.000 0.963 144 G HN 0.320 nan 8.290 nan 0.000 0.500 145 Q N -1.449 118.396 119.800 0.075 0.000 2.435 145 Q HA 0.611 4.951 4.340 0.001 0.000 0.282 145 Q C -0.488 175.593 176.000 0.135 0.000 1.020 145 Q CA -0.941 54.917 55.803 0.091 0.000 0.820 145 Q CB 2.135 30.912 28.738 0.065 0.000 1.436 145 Q HN 0.335 nan 8.270 nan 0.000 0.395 146 I N 1.626 122.303 120.570 0.179 0.000 2.336 146 I HA 0.503 4.673 4.170 0.001 0.000 0.292 146 I C 0.357 176.646 176.117 0.287 0.000 0.991 146 I CA -0.352 61.088 61.300 0.233 0.000 1.227 146 I CB 1.459 39.614 38.000 0.258 0.000 1.366 146 I HN 0.711 nan 8.210 nan 0.000 0.466 147 A N 5.425 128.390 122.820 0.242 0.000 2.372 147 A HA 0.217 4.538 4.320 0.001 0.000 0.271 147 A C 0.544 178.336 177.584 0.346 0.000 1.470 147 A CA 0.286 52.483 52.037 0.268 0.000 0.827 147 A CB 0.012 19.109 19.000 0.160 0.000 1.405 147 A HN 0.747 nan 8.150 nan 0.000 0.536 148 F N -0.266 119.737 119.950 0.087 0.000 2.559 148 F HA 0.082 4.609 4.527 0.001 0.000 0.286 148 F C 1.880 177.618 175.800 -0.104 0.000 1.108 148 F CA 1.243 59.180 58.000 -0.106 0.000 1.436 148 F CB 0.112 39.075 39.000 -0.062 0.000 1.130 148 F HN 0.595 nan 8.300 nan 0.000 0.584 149 D N -0.649 119.585 120.400 -0.277 0.000 2.310 149 D HA -0.171 4.469 4.640 0.001 0.000 0.212 149 D C 0.724 176.988 176.300 -0.059 0.000 0.965 149 D CA 1.001 54.808 54.000 -0.322 0.000 0.879 149 D CB -0.591 39.989 40.800 -0.367 0.000 0.921 149 D HN 0.308 nan 8.370 nan 0.000 0.510 150 D N -0.719 119.659 120.400 -0.038 0.000 2.349 150 D HA 0.025 4.666 4.640 0.001 0.000 0.215 150 D C 1.240 177.440 176.300 -0.166 0.000 1.016 150 D CA -0.025 53.975 54.000 -0.000 0.000 0.870 150 D CB -0.229 40.641 40.800 0.116 0.000 0.917 150 D HN 0.254 nan 8.370 nan 0.000 0.524 151 F N 0.826 120.561 119.950 -0.358 0.000 2.222 151 F HA 0.033 4.561 4.527 0.001 0.000 0.285 151 F C 1.887 177.515 175.800 -0.287 0.000 1.068 151 F CA 0.441 58.198 58.000 -0.406 0.000 1.265 151 F CB 0.072 38.723 39.000 -0.583 0.000 1.087 151 F HN -0.253 nan 8.300 nan 0.000 0.511 152 I N 0.442 120.919 120.570 -0.154 0.000 2.058 152 I HA -0.239 3.931 4.170 0.001 0.000 0.235 152 I C 0.962 176.896 176.117 -0.305 0.000 1.053 152 I CA 0.944 62.084 61.300 -0.267 0.000 1.313 152 I CB -1.237 36.456 38.000 -0.511 0.000 1.039 152 I HN 0.062 nan 8.210 nan 0.000 0.396 153 Q N 1.084 120.740 119.800 -0.240 0.000 2.326 153 Q HA 0.235 4.575 4.340 0.001 0.000 0.314 153 Q C 1.156 177.037 176.000 -0.198 0.000 1.091 153 Q CA 1.312 57.016 55.803 -0.164 0.000 0.974 153 Q CB 0.259 28.953 28.738 -0.074 0.000 1.220 153 Q HN 0.561 nan 8.270 nan 0.000 0.398 154 G N 1.885 110.598 108.800 -0.145 0.000 2.435 154 G HA2 -0.450 3.511 3.960 0.001 0.000 0.245 154 G HA3 -0.450 3.511 3.960 0.001 0.000 0.245 154 G C 1.271 175.980 174.900 -0.318 0.000 1.073 154 G CA 0.562 45.562 45.100 -0.168 0.000 0.638 154 G HN 0.879 nan 8.290 nan 0.000 0.521 155 C N 0.066 119.119 119.300 -0.412 0.000 2.473 155 C HA 0.249 4.709 4.460 0.001 0.000 0.279 155 C C 2.644 177.523 174.990 -0.184 0.000 1.250 155 C CA 1.961 60.729 59.018 -0.417 0.000 1.713 155 C CB -1.070 26.402 27.740 -0.446 0.000 2.066 155 C HN 0.572 nan 8.230 nan 0.000 0.474 156 I N 0.766 121.264 120.570 -0.118 0.000 2.454 156 I HA -0.092 4.078 4.170 0.001 0.000 0.254 156 I C 2.327 178.423 176.117 -0.036 0.000 1.156 156 I CA 1.341 62.607 61.300 -0.057 0.000 1.433 156 I CB -0.301 37.631 38.000 -0.113 0.000 1.082 156 I HN 0.255 nan 8.210 nan 0.000 0.432 157 V N 0.096 119.976 119.914 -0.056 0.000 2.261 157 V HA -0.292 3.828 4.120 0.001 0.000 0.246 157 V C 2.388 178.484 176.094 0.004 0.000 1.047 157 V CA 2.177 64.470 62.300 -0.012 0.000 1.015 157 V CB -0.641 31.184 31.823 0.003 0.000 0.642 157 V HN 0.428 nan 8.190 nan 0.000 0.446 158 L N -0.226 120.976 121.223 -0.035 0.000 2.156 158 L HA -0.162 4.179 4.340 0.001 0.000 0.208 158 L C 2.613 179.493 176.870 0.017 0.000 1.095 158 L CA 1.425 56.252 54.840 -0.022 0.000 0.770 158 L CB -0.450 41.544 42.059 -0.109 0.000 0.914 158 L HN 0.390 nan 8.230 nan 0.000 0.439 159 Q N 0.393 120.190 119.800 -0.006 0.000 2.389 159 Q HA -0.238 4.103 4.340 0.001 0.000 0.213 159 Q C 1.496 177.560 176.000 0.108 0.000 0.989 159 Q CA 1.481 57.323 55.803 0.065 0.000 0.891 159 Q CB 0.121 28.892 28.738 0.055 0.000 0.923 159 Q HN 0.598 nan 8.270 nan 0.000 0.455 160 R N -1.050 119.502 120.500 0.086 0.000 2.344 160 R HA 0.189 4.529 4.340 0.001 0.000 0.209 160 R C 1.808 178.175 176.300 0.113 0.000 0.886 160 R CA -0.187 55.970 56.100 0.095 0.000 1.040 160 R CB 0.221 30.567 30.300 0.077 0.000 1.114 160 R HN 0.186 nan 8.270 nan 0.000 0.547 161 L N 1.505 122.792 121.223 0.107 0.000 2.675 161 L HA 0.016 4.356 4.340 0.001 0.000 0.238 161 L C 0.626 177.543 176.870 0.078 0.000 1.155 161 L CA 0.890 55.799 54.840 0.116 0.000 0.881 161 L CB 0.026 42.144 42.059 0.097 0.000 1.008 161 L HN 0.158 nan 8.230 nan 0.000 0.443 162 T N -3.132 111.477 114.554 0.091 0.000 3.054 162 T HA 0.064 4.414 4.350 0.001 0.000 0.255 162 T C 0.892 175.670 174.700 0.130 0.000 1.035 162 T CA -0.098 62.023 62.100 0.035 0.000 0.941 162 T CB 0.380 69.243 68.868 -0.008 0.000 1.026 162 T HN 0.154 nan 8.240 nan 0.000 0.533 163 D N 0.973 121.467 120.400 0.156 0.000 2.525 163 D HA 0.217 4.858 4.640 0.001 0.000 0.248 163 D C 1.750 178.156 176.300 0.176 0.000 1.000 163 D CA 0.424 54.510 54.000 0.144 0.000 0.923 163 D CB 0.264 41.127 40.800 0.106 0.000 1.101 163 D HN 0.333 nan 8.370 nan 0.000 0.493 164 I N 0.067 120.760 120.570 0.205 0.000 2.703 164 I HA -0.012 4.158 4.170 0.001 0.000 0.259 164 I C 2.048 178.342 176.117 0.295 0.000 1.151 164 I CA 0.257 61.704 61.300 0.245 0.000 1.470 164 I CB -0.359 37.770 38.000 0.214 0.000 1.112 164 I HN -0.174 nan 8.210 nan 0.000 0.437 165 F N 1.719 121.736 119.950 0.112 0.000 2.346 165 F HA -0.238 4.290 4.527 0.001 0.000 0.301 165 F C 2.467 178.329 175.800 0.103 0.000 1.070 165 F CA 1.347 59.401 58.000 0.090 0.000 1.407 165 F CB -0.012 39.020 39.000 0.053 0.000 1.072 165 F HN -0.093 nan 8.300 nan 0.000 0.543 166 R N -0.312 120.364 120.500 0.293 0.000 2.105 166 R HA 0.073 4.413 4.340 0.001 0.000 0.214 166 R C 2.448 178.822 176.300 0.123 0.000 1.091 166 R CA 0.392 56.609 56.100 0.194 0.000 1.007 166 R CB -0.356 30.037 30.300 0.154 0.000 0.912 166 R HN -0.045 nan 8.270 nan 0.000 0.450 167 R N -0.617 119.963 120.500 0.133 0.000 2.152 167 R HA -0.122 4.218 4.340 0.001 0.000 0.232 167 R C 1.037 177.286 176.300 -0.084 0.000 1.117 167 R CA 1.583 57.688 56.100 0.009 0.000 0.981 167 R CB -0.029 30.248 30.300 -0.038 0.000 0.870 167 R HN 0.341 nan 8.270 nan 0.000 0.451 168 Y N -1.467 118.831 120.300 -0.004 0.000 2.396 168 Y HA 0.120 4.671 4.550 0.001 0.000 0.292 168 Y C 0.250 176.128 175.900 -0.036 0.000 1.128 168 Y CA 0.183 58.273 58.100 -0.016 0.000 1.194 168 Y CB 0.624 39.075 38.460 -0.013 0.000 1.124 168 Y HN -0.046 nan 8.280 nan 0.000 0.543 169 D N -0.826 119.627 120.400 0.088 0.000 2.613 169 D HA 0.172 4.812 4.640 0.001 0.000 0.230 169 D C -1.345 174.955 176.300 -0.000 0.000 1.365 169 D CA -0.303 53.709 54.000 0.020 0.000 0.976 169 D CB 1.204 42.000 40.800 -0.005 0.000 1.415 169 D HN -0.162 nan 8.370 nan 0.000 0.589 170 T N 3.299 117.873 114.554 0.034 0.000 3.281 170 T HA 0.111 4.461 4.350 0.001 0.000 0.359 170 T C 0.886 175.623 174.700 0.061 0.000 1.459 170 T CA -0.508 61.626 62.100 0.057 0.000 1.114 170 T CB 0.853 69.756 68.868 0.058 0.000 1.162 170 T HN 0.255 nan 8.240 nan 0.000 0.665 171 D N 2.596 123.042 120.400 0.077 0.000 2.264 171 D HA -0.127 4.514 4.640 0.001 0.000 0.208 171 D C 1.341 177.705 176.300 0.106 0.000 0.966 171 D CA 0.930 54.995 54.000 0.108 0.000 0.864 171 D CB 0.191 41.090 40.800 0.165 0.000 0.933 171 D HN 0.411 nan 8.370 nan 0.000 0.499 172 Q N -0.729 119.129 119.800 0.097 0.000 2.253 172 Q HA -0.206 4.134 4.340 0.001 0.000 0.186 172 Q C -0.764 175.289 176.000 0.088 0.000 0.624 172 Q CA 1.677 57.530 55.803 0.084 0.000 1.417 172 Q CB -2.442 26.338 28.738 0.070 0.000 1.543 172 Q HN 0.629 nan 8.270 nan 0.000 0.809 173 D N -0.584 119.888 120.400 0.120 0.000 2.256 173 D HA 0.517 5.158 4.640 0.001 0.000 0.246 173 D C 0.487 176.801 176.300 0.022 0.000 1.042 173 D CA -0.039 54.014 54.000 0.088 0.000 0.841 173 D CB 0.995 41.909 40.800 0.190 0.000 1.223 173 D HN 0.111 nan 8.370 nan 0.000 0.470 174 G N 1.730 110.457 108.800 -0.121 0.000 2.469 174 G HA2 0.350 4.310 3.960 0.001 0.000 0.293 174 G HA3 0.350 4.310 3.960 0.001 0.000 0.293 174 G C -1.101 173.541 174.900 -0.429 0.000 0.982 174 G CA -0.592 44.514 45.100 0.011 0.000 1.401 174 G HN 0.429 nan 8.290 nan 0.000 0.453 175 W N 2.284 123.586 121.300 0.003 0.000 3.259 175 W HA 0.566 5.226 4.660 0.001 0.000 0.331 175 W C -0.146 176.258 176.519 -0.190 0.000 1.144 175 W CA -1.126 56.175 57.345 -0.072 0.000 1.227 175 W CB 1.483 30.927 29.460 -0.027 0.000 1.371 175 W HN 0.564 nan 8.180 nan 0.000 0.491 176 I N 1.416 121.983 120.570 -0.005 0.000 2.994 176 I HA 0.879 5.050 4.170 0.001 0.000 0.306 176 I C -1.408 174.687 176.117 -0.037 0.000 1.195 176 I CA -1.249 60.003 61.300 -0.080 0.000 1.001 176 I CB 2.438 40.302 38.000 -0.227 0.000 1.244 176 I HN 0.488 nan 8.210 nan 0.000 0.437 177 Q N 3.325 123.045 119.800 -0.134 0.000 2.617 177 Q HA 0.764 5.105 4.340 0.001 0.000 0.270 177 Q C -1.948 173.669 176.000 -0.637 0.000 0.967 177 Q CA -0.763 54.809 55.803 -0.386 0.000 0.887 177 Q CB 1.672 30.257 28.738 -0.255 0.000 1.516 177 Q HN 0.640 nan 8.270 nan 0.000 0.395 178 V N -0.169 118.850 119.914 -1.491 0.000 3.165 178 V HA 0.844 4.965 4.120 0.001 0.000 0.309 178 V C 0.068 175.697 176.094 -0.775 0.000 1.267 178 V CA -0.434 61.325 62.300 -0.902 0.000 1.067 178 V CB 1.883 33.468 31.823 -0.397 0.000 1.082 178 V HN 1.047 nan 8.190 nan 0.000 0.451 179 S N -0.394 115.162 115.700 -0.239 0.000 2.602 179 S HA 0.171 4.641 4.470 0.001 0.000 0.257 179 S C 0.707 175.393 174.600 0.144 0.000 1.250 179 S CA 0.300 58.484 58.200 -0.027 0.000 0.986 179 S CB 0.111 63.326 63.200 0.025 0.000 1.040 179 S HN 0.758 nan 8.310 nan 0.000 0.562 180 Y N 1.242 121.578 120.300 0.061 0.000 2.516 180 Y HA 0.026 4.576 4.550 0.001 0.000 0.291 180 Y C 2.017 177.963 175.900 0.076 0.000 1.131 180 Y CA 1.127 59.275 58.100 0.080 0.000 1.281 180 Y CB -0.496 37.991 38.460 0.045 0.000 1.013 180 Y HN 0.770 nan 8.280 nan 0.000 0.554 181 E N -0.006 120.276 120.200 0.137 0.000 2.013 181 E HA -0.291 4.059 4.350 0.001 0.000 0.202 181 E C 1.402 178.028 176.600 0.042 0.000 1.018 181 E CA 1.871 58.324 56.400 0.088 0.000 0.834 181 E CB -0.194 29.558 29.700 0.087 0.000 0.770 181 E HN 0.338 nan 8.360 nan 0.000 0.459 182 Q N -1.562 118.266 119.800 0.048 0.000 2.171 182 Q HA 0.094 4.435 4.340 0.001 0.000 0.218 182 Q C 0.787 176.802 176.000 0.026 0.000 0.822 182 Q CA -0.167 55.658 55.803 0.037 0.000 0.987 182 Q CB 0.463 29.239 28.738 0.064 0.000 1.144 182 Q HN 0.303 nan 8.270 nan 0.000 0.494 183 Y N 0.521 120.750 120.300 -0.120 0.000 2.293 183 Y HA -0.144 4.406 4.550 0.001 0.000 0.291 183 Y C 1.551 177.291 175.900 -0.267 0.000 1.137 183 Y CA 1.065 59.062 58.100 -0.173 0.000 1.202 183 Y CB 0.072 38.447 38.460 -0.142 0.000 0.990 183 Y HN 0.230 nan 8.280 nan 0.000 0.537 184 L N -0.616 120.404 121.223 -0.338 0.000 2.079 184 L HA -0.230 4.111 4.340 0.001 0.000 0.210 184 L C 2.021 178.528 176.870 -0.604 0.000 1.081 184 L CA 2.299 56.828 54.840 -0.519 0.000 0.752 184 L CB -0.892 40.887 42.059 -0.467 0.000 0.896 184 L HN 0.269 nan 8.230 nan 0.000 0.433 185 S N 0.401 115.955 115.700 -0.243 0.000 2.382 185 S HA -0.249 4.221 4.470 0.001 0.000 0.228 185 S C 1.848 176.364 174.600 -0.140 0.000 1.027 185 S CA 1.802 60.008 58.200 0.009 0.000 0.991 185 S CB -0.366 62.903 63.200 0.115 0.000 0.823 185 S HN 0.592 nan 8.310 nan 0.000 0.469 186 M N 1.786 121.224 119.600 -0.270 0.000 2.149 186 M HA 0.019 4.500 4.480 0.001 0.000 0.261 186 M C 1.867 177.917 176.300 -0.418 0.000 1.064 186 M CA 1.421 56.538 55.300 -0.305 0.000 1.102 186 M CB -0.918 31.441 32.600 -0.401 0.000 1.369 186 M HN 0.075 nan 8.290 nan 0.000 0.408 187 V N 0.385 119.878 119.914 -0.701 0.000 3.026 187 V HA -0.107 4.014 4.120 0.001 0.000 0.265 187 V C 0.717 176.528 176.094 -0.472 0.000 1.121 187 V CA 0.856 62.763 62.300 -0.655 0.000 1.142 187 V CB -0.916 30.462 31.823 -0.741 0.000 0.730 187 V HN 0.420 nan 8.190 nan 0.000 0.503 188 F N 0.000 119.883 119.950 -0.112 0.000 2.286 188 F HA 0.000 4.528 4.527 0.001 0.000 0.279 188 F CA 0.000 57.961 58.000 -0.066 0.000 1.383 188 F CB 0.000 38.968 39.000 -0.054 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574