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 1hpg_1_A DATA FIRST_RESID 16 DATA SEQUENCE VLGGXXXXXX XXXGAIYGGX XXXGSRcSAA FNGARYFVTA GHcTXXNISN DATA SEQUENCE WSAXXXXXXX XXSSGGSXVV GVREGTXSFX XXXPTNDYGI VRYTDGSSPA DATA SEQUENCE GTVDSTQDIS SAANAVVGQA IKKSGSTTXX XXXXXXXXXX KVTSGTVTAV DATA SEQUENCE NVTVNYGDXG PVYNMVRTTX XXXXAcGGDS GGAHFAGXXX XSVALGIHSG DATA SEQUENCE SSXGcGTAGS AIHQPVTEAS AYGVTVY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.071 176.094 -0.038 0.000 1.182 16 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 16 V CB 0.000 31.719 31.823 -0.173 0.000 1.184 17 L N 1.892 123.066 121.223 -0.082 0.000 2.416 17 L HA 0.800 5.113 4.340 -0.044 0.000 0.262 17 L C 1.356 178.128 176.870 -0.164 0.000 1.093 17 L CA -0.065 54.716 54.840 -0.098 0.000 0.801 17 L CB 1.302 43.304 42.059 -0.094 0.000 1.191 17 L HN 1.100 nan 8.230 nan 0.000 0.459 18 G N -0.111 108.578 108.800 -0.186 0.000 2.353 18 G HA2 0.409 4.343 3.960 -0.044 0.000 0.239 18 G HA3 0.409 4.343 3.960 -0.044 0.000 0.239 18 G C 0.315 175.045 174.900 -0.283 0.000 1.295 18 G CA 0.619 45.544 45.100 -0.292 0.000 0.884 18 G HN 1.036 nan 8.290 nan 0.000 0.537 30 A N 0.404 123.152 122.820 -0.120 0.000 2.462 30 A HA 0.688 4.981 4.320 -0.044 0.000 0.243 30 A C 0.516 178.005 177.584 -0.160 0.000 1.076 30 A CA 0.249 52.183 52.037 -0.173 0.000 0.773 30 A CB -0.214 18.712 19.000 -0.124 0.000 1.010 30 A HN 1.724 nan 8.150 nan 0.000 0.493 31 I N -1.395 119.032 120.570 -0.238 0.000 2.828 31 I HA 0.780 4.923 4.170 -0.044 0.000 0.302 31 I C -1.668 174.449 176.117 0.001 0.000 1.101 31 I CA -1.032 60.281 61.300 0.022 0.000 1.031 31 I CB 2.133 40.154 38.000 0.035 0.000 1.231 31 I HN 0.532 nan 8.210 nan 0.000 0.427 32 Y N 2.125 122.620 120.300 0.325 0.000 2.406 32 Y HA 0.854 5.399 4.550 -0.008 0.000 0.340 32 Y C 0.338 176.157 175.900 -0.135 0.000 0.975 32 Y CA -0.742 57.444 58.100 0.143 0.000 1.056 32 Y CB 2.535 41.019 38.460 0.040 0.000 1.210 32 Y HN 0.938 nan 8.280 nan 0.000 0.448 33 G N 0.616 109.205 108.800 -0.351 0.000 2.732 33 G HA2 0.544 4.478 3.960 -0.044 0.000 0.296 33 G HA3 0.544 4.478 3.960 -0.044 0.000 0.296 33 G C -0.345 174.261 174.900 -0.490 0.000 1.448 33 G CA -0.125 44.424 45.100 -0.919 0.000 0.911 33 G HN 1.076 nan 8.290 nan 0.000 0.528 40 S N -0.223 115.505 115.700 0.046 0.000 2.600 40 S HA 0.730 5.173 4.470 -0.044 0.000 0.300 40 S C -0.338 174.308 174.600 0.077 0.000 1.087 40 S CA -0.791 57.450 58.200 0.068 0.000 0.965 40 S CB 2.540 65.773 63.200 0.056 0.000 1.089 40 S HN 0.427 nan 8.310 nan 0.000 0.496 41 R N 0.472 120.967 120.500 -0.009 0.000 2.294 41 R HA 0.680 4.994 4.340 -0.044 0.000 0.319 41 R C -1.039 175.184 176.300 -0.129 0.000 0.984 41 R CA -0.184 55.763 56.100 -0.255 0.000 0.861 41 R CB 0.261 30.364 30.300 -0.327 0.000 1.104 41 R HN 0.740 nan 8.270 nan 0.000 0.451 42 c N 0.883 119.409 118.600 -0.123 0.000 3.292 42 c HA 0.704 5.247 4.570 -0.044 0.000 0.369 42 c C -0.616 173.369 174.090 -0.175 0.000 2.360 42 c CA -0.446 55.823 56.329 -0.101 0.000 1.526 42 c CB 2.379 44.846 42.510 -0.072 0.000 2.784 42 c HN 0.870 nan 8.230 nan 0.000 0.490 43 S N -0.243 115.356 115.700 -0.170 0.000 2.570 43 S HA 0.757 5.201 4.470 -0.044 0.000 0.286 43 S C -0.659 173.800 174.600 -0.234 0.000 1.099 43 S CA -0.346 57.737 58.200 -0.196 0.000 0.913 43 S CB 1.616 64.726 63.200 -0.150 0.000 1.085 43 S HN 1.023 nan 8.310 nan 0.000 0.480 44 A N 0.900 123.530 122.820 -0.317 0.000 2.302 44 A HA 0.802 5.095 4.320 -0.044 0.000 0.285 44 A C 0.938 178.346 177.584 -0.293 0.000 1.105 44 A CA 0.003 51.828 52.037 -0.353 0.000 0.816 44 A CB 0.297 18.915 19.000 -0.637 0.000 1.067 44 A HN 1.017 nan 8.150 nan 0.000 0.489 45 A N 0.966 123.631 122.820 -0.259 0.000 1.896 45 A HA 0.653 4.946 4.320 -0.044 0.000 0.213 45 A C 0.019 177.053 177.584 -0.916 0.000 1.306 45 A CA 0.789 52.482 52.037 -0.574 0.000 0.626 45 A CB -0.062 18.738 19.000 -0.334 0.000 0.994 45 A HN 0.786 nan 8.150 nan 0.000 0.475 46 F N -0.784 119.181 119.950 0.026 0.000 2.608 46 F HA 0.404 4.906 4.527 -0.042 0.000 0.309 46 F C -0.147 175.698 175.800 0.075 0.000 1.103 46 F CA -1.259 56.739 58.000 -0.005 0.000 0.954 46 F CB 1.108 40.097 39.000 -0.018 0.000 1.267 46 F HN 0.030 nan 8.300 nan 0.000 0.444 47 N N 0.287 119.107 118.700 0.200 0.000 2.322 47 N HA 0.141 4.854 4.740 -0.044 0.000 0.270 47 N C 1.293 176.938 175.510 0.224 0.000 1.286 47 N CA 0.486 53.687 53.050 0.252 0.000 0.948 47 N CB 0.581 39.134 38.487 0.109 0.000 1.164 47 N HN 0.927 nan 8.380 nan 0.000 0.551 48 G N -1.110 107.709 108.800 0.031 0.000 2.687 48 G HA2 0.076 4.010 3.960 -0.044 0.000 0.209 48 G HA3 0.076 4.010 3.960 -0.044 0.000 0.209 48 G C 0.331 175.225 174.900 -0.010 0.000 1.146 48 G CA 0.675 45.771 45.100 -0.007 0.000 0.787 48 G HN 0.638 nan 8.290 nan 0.000 0.532 49 A N -0.111 122.738 122.820 0.048 0.000 2.294 49 A HA 0.855 5.148 4.320 -0.044 0.000 0.330 49 A C -0.042 177.553 177.584 0.019 0.000 1.133 49 A CA -0.783 51.248 52.037 -0.010 0.000 0.836 49 A CB 1.237 20.210 19.000 -0.044 0.000 1.190 49 A HN 0.134 nan 8.150 nan 0.000 0.492 50 R N -0.083 120.363 120.500 -0.089 0.000 2.589 50 R HA 0.655 4.968 4.340 -0.044 0.000 0.293 50 R C -1.718 174.641 176.300 0.099 0.000 0.963 50 R CA -0.234 55.947 56.100 0.135 0.000 0.905 50 R CB 0.816 31.201 30.300 0.141 0.000 1.144 50 R HN 0.703 nan 8.270 nan 0.000 0.459 51 Y N 1.186 121.688 120.300 0.336 0.000 2.644 51 Y HA 0.549 5.072 4.550 -0.044 0.000 0.338 51 Y C -0.250 175.739 175.900 0.148 0.000 1.119 51 Y CA -1.442 56.711 58.100 0.088 0.000 1.060 51 Y CB 1.354 39.790 38.460 -0.041 0.000 1.294 51 Y HN 0.500 nan 8.280 nan 0.000 0.472 52 F N -1.160 118.802 119.950 0.019 0.000 2.551 52 F HA 0.901 5.400 4.527 -0.046 0.000 0.316 52 F C -1.485 174.293 175.800 -0.038 0.000 1.089 52 F CA -1.522 56.488 58.000 0.017 0.000 0.915 52 F CB 0.495 39.442 39.000 -0.088 0.000 1.186 52 F HN 0.185 nan 8.300 nan 0.000 0.456 53 V N 1.798 121.849 119.914 0.229 0.000 2.716 53 V HA 0.791 4.884 4.120 -0.044 0.000 0.304 53 V C 0.033 176.229 176.094 0.170 0.000 1.053 53 V CA -0.049 62.332 62.300 0.136 0.000 0.984 53 V CB 1.570 33.508 31.823 0.191 0.000 1.021 53 V HN 1.137 nan 8.190 nan 0.000 0.467 54 T N 1.263 115.863 114.554 0.075 0.000 2.648 54 T HA 0.665 4.989 4.350 -0.044 0.000 0.304 54 T C -0.915 173.772 174.700 -0.021 0.000 1.312 54 T CA 0.170 62.265 62.100 -0.008 0.000 1.023 54 T CB 1.431 70.245 68.868 -0.090 0.000 1.612 54 T HN 1.084 nan 8.240 nan 0.000 0.487 55 A N 0.264 123.007 122.820 -0.130 0.000 2.425 55 A HA 0.563 4.856 4.320 -0.044 0.000 0.249 55 A C 1.566 179.038 177.584 -0.187 0.000 1.084 55 A CA 0.410 52.345 52.037 -0.170 0.000 0.781 55 A CB -0.097 18.637 19.000 -0.442 0.000 1.019 55 A HN 1.115 nan 8.150 nan 0.000 0.490 56 G N 0.807 109.583 108.800 -0.041 0.000 2.432 56 G HA2 -0.242 3.691 3.960 -0.044 0.000 0.219 56 G HA3 -0.242 3.691 3.960 -0.044 0.000 0.219 56 G C 1.229 176.108 174.900 -0.035 0.000 1.135 56 G CA 1.255 46.375 45.100 0.033 0.000 0.767 56 G HN 1.041 nan 8.290 nan 0.000 0.550 57 H N -0.895 117.956 119.070 -0.366 0.000 2.524 57 H HA 0.043 4.572 4.556 -0.045 0.000 0.282 57 H C 2.157 177.334 175.328 -0.252 0.000 1.016 57 H CA 1.041 56.684 56.048 -0.674 0.000 1.270 57 H CB -0.721 28.150 29.762 -1.485 0.000 1.394 57 H HN 0.325 nan 8.280 nan 0.000 0.568 58 c N 1.655 120.020 118.600 -0.392 0.000 2.544 58 c HA 0.002 4.545 4.570 -0.044 0.000 0.280 58 c C 1.842 175.988 174.090 0.093 0.000 1.295 58 c CA 0.850 57.097 56.329 -0.137 0.000 1.702 58 c CB -0.420 41.905 42.510 -0.309 0.000 2.090 58 c HN 0.748 nan 8.230 nan 0.000 0.493 63 I N -2.544 118.135 120.570 0.182 0.000 2.584 63 I HA 0.294 4.437 4.170 -0.044 0.000 0.255 63 I C 0.922 177.077 176.117 0.064 0.000 1.145 63 I CA 0.900 62.271 61.300 0.119 0.000 1.462 63 I CB 0.261 38.327 38.000 0.109 0.000 1.102 63 I HN 0.018 nan 8.210 nan 0.000 0.433 64 S N -0.237 115.535 115.700 0.120 0.000 3.003 64 S HA 0.321 4.764 4.470 -0.044 0.000 0.313 64 S C -1.113 173.545 174.600 0.097 0.000 1.230 64 S CA -0.767 57.403 58.200 -0.049 0.000 0.977 64 S CB 0.224 63.157 63.200 -0.445 0.000 1.340 64 S HN 0.414 nan 8.310 nan 0.000 0.608 65 N N 0.668 119.268 118.700 -0.166 0.000 1.714 65 N HA -0.126 4.588 4.740 -0.044 0.000 0.351 65 N C -1.554 173.695 175.510 -0.434 0.000 1.210 65 N CA 1.411 54.376 53.050 -0.141 0.000 0.786 65 N CB -0.285 38.136 38.487 -0.111 0.000 0.995 65 N HN 0.446 nan 8.380 nan 0.000 0.514 66 W N -0.047 121.289 121.300 0.060 0.000 2.915 66 W HA 0.476 5.114 4.660 -0.037 0.000 0.337 66 W C -0.205 176.392 176.519 0.131 0.000 1.102 66 W CA -0.559 56.855 57.345 0.114 0.000 1.224 66 W CB 1.214 30.779 29.460 0.176 0.000 1.416 66 W HN 0.480 nan 8.180 nan 0.000 0.503 67 S N 1.143 117.015 115.700 0.288 0.000 2.634 67 S HA 0.943 5.386 4.470 -0.044 0.000 0.296 67 S C -0.396 174.382 174.600 0.296 0.000 1.104 67 S CA -0.981 57.349 58.200 0.218 0.000 0.920 67 S CB 1.849 65.105 63.200 0.093 0.000 1.111 67 S HN 0.665 nan 8.310 nan 0.000 0.493 79 S N 0.733 115.752 115.700 -1.133 0.000 2.533 79 S HA 0.503 4.946 4.470 -0.044 0.000 0.282 79 S C 1.451 175.875 174.600 -0.294 0.000 1.304 79 S CA 0.858 58.693 58.200 -0.608 0.000 1.063 79 S CB 0.078 63.037 63.200 -0.402 0.000 0.881 79 S HN 2.303 nan 8.310 nan 0.000 0.493 80 G N 2.839 111.532 108.800 -0.180 0.000 2.155 80 G HA2 -0.205 3.729 3.960 -0.044 0.000 0.257 80 G HA3 -0.205 3.729 3.960 -0.044 0.000 0.257 80 G C 0.429 175.272 174.900 -0.095 0.000 0.983 80 G CA 0.037 45.069 45.100 -0.113 0.000 0.676 80 G HN 1.058 nan 8.290 nan 0.000 0.528 81 G N -0.666 108.072 108.800 -0.104 0.000 2.557 81 G HA2 0.596 4.529 3.960 -0.044 0.000 0.292 81 G HA3 0.596 4.529 3.960 -0.044 0.000 0.292 81 G C 0.565 175.453 174.900 -0.020 0.000 1.237 81 G CA 0.804 45.870 45.100 -0.057 0.000 0.978 81 G HN 0.910 nan 8.290 nan 0.000 0.498 85 V N 0.992 121.017 119.914 0.185 0.000 3.125 85 V HA 0.796 4.890 4.120 -0.044 0.000 0.249 85 V C 0.734 176.982 176.094 0.257 0.000 1.113 85 V CA 1.529 63.980 62.300 0.251 0.000 1.106 85 V CB 0.506 32.530 31.823 0.335 0.000 0.768 85 V HN 1.281 nan 8.190 nan 0.000 0.468 86 G N -0.962 107.957 108.800 0.198 0.000 2.623 86 G HA2 0.591 4.524 3.960 -0.044 0.000 0.290 86 G HA3 0.591 4.524 3.960 -0.044 0.000 0.290 86 G C -1.912 173.052 174.900 0.106 0.000 1.437 86 G CA -0.288 44.857 45.100 0.075 0.000 0.798 86 G HN 0.209 nan 8.290 nan 0.000 0.488 87 V N 0.456 120.386 119.914 0.026 0.000 2.680 87 V HA 0.565 4.659 4.120 -0.044 0.000 0.309 87 V C 0.552 176.653 176.094 0.012 0.000 1.052 87 V CA -1.000 61.343 62.300 0.071 0.000 0.908 87 V CB 1.798 33.642 31.823 0.035 0.000 1.001 87 V HN 0.916 nan 8.190 nan 0.000 0.431 88 R N 2.382 122.936 120.500 0.089 0.000 2.522 88 R HA 0.093 4.406 4.340 -0.044 0.000 0.284 88 R C 0.500 176.782 176.300 -0.030 0.000 1.032 88 R CA 0.471 56.577 56.100 0.010 0.000 1.049 88 R CB 0.465 30.837 30.300 0.121 0.000 0.956 88 R HN 0.846 nan 8.270 nan 0.000 0.422 89 E N 1.974 122.113 120.200 -0.101 0.000 2.490 89 E HA 0.176 4.500 4.350 -0.044 0.000 0.209 89 E C -0.008 176.522 176.600 -0.117 0.000 0.971 89 E CA 0.188 56.535 56.400 -0.087 0.000 0.988 89 E CB 1.311 30.961 29.700 -0.083 0.000 1.029 89 E HN 0.856 nan 8.360 nan 0.000 0.496 90 G N -0.107 108.597 108.800 -0.161 0.000 2.579 90 G HA2 0.406 4.339 3.960 -0.044 0.000 0.292 90 G HA3 0.406 4.339 3.960 -0.044 0.000 0.292 90 G C -1.133 173.798 174.900 0.051 0.000 1.484 90 G CA -0.164 44.915 45.100 -0.035 0.000 0.813 90 G HN -0.082 nan 8.290 nan 0.000 0.515 100 T N -1.396 112.978 114.554 -0.301 0.000 13.029 100 T HA -0.178 4.145 4.350 -0.044 0.000 0.417 100 T C 0.414 175.096 174.700 -0.031 0.000 1.457 100 T CA 1.956 64.010 62.100 -0.077 0.000 2.388 100 T CB -1.715 67.177 68.868 0.040 0.000 2.799 100 T HN 0.812 nan 8.240 nan 0.000 0.661 101 N N 0.913 119.557 118.700 -0.093 0.000 2.619 101 N HA 0.601 5.314 4.740 -0.044 0.000 0.294 101 N C -1.273 174.227 175.510 -0.016 0.000 1.279 101 N CA -0.756 52.236 53.050 -0.096 0.000 0.867 101 N CB 1.056 39.295 38.487 -0.415 0.000 1.329 101 N HN 0.209 nan 8.380 nan 0.000 0.557 102 D N 0.249 120.685 120.400 0.059 0.000 2.517 102 D HA 0.207 4.821 4.640 -0.044 0.000 0.263 102 D C -1.778 174.623 176.300 0.168 0.000 1.233 102 D CA -0.231 53.906 54.000 0.227 0.000 0.849 102 D CB -0.021 41.014 40.800 0.391 0.000 1.261 102 D HN 0.502 nan 8.370 nan 0.000 0.516 103 Y N -0.725 119.681 120.300 0.177 0.000 2.625 103 Y HA 0.893 5.416 4.550 -0.045 0.000 0.338 103 Y C -0.234 175.765 175.900 0.165 0.000 1.123 103 Y CA -1.441 56.746 58.100 0.145 0.000 1.046 103 Y CB 1.181 39.734 38.460 0.155 0.000 1.299 103 Y HN 0.097 nan 8.280 nan 0.000 0.464 104 G N 0.637 109.672 108.800 0.391 0.000 2.623 104 G HA2 0.599 4.532 3.960 -0.044 0.000 0.290 104 G HA3 0.599 4.532 3.960 -0.044 0.000 0.290 104 G C -2.461 172.437 174.900 -0.002 0.000 1.437 104 G CA -0.891 44.334 45.100 0.209 0.000 0.798 104 G HN 1.006 nan 8.290 nan 0.000 0.488 105 I N 0.112 120.508 120.570 -0.289 0.000 2.686 105 I HA 0.678 4.821 4.170 -0.044 0.000 0.295 105 I C -1.235 174.601 176.117 -0.469 0.000 1.114 105 I CA -1.048 59.991 61.300 -0.436 0.000 1.038 105 I CB 2.274 39.822 38.000 -0.753 0.000 1.238 105 I HN 0.336 nan 8.210 nan 0.000 0.420 106 V N 7.034 126.551 119.914 -0.661 0.000 2.487 106 V HA 0.482 4.575 4.120 -0.044 0.000 0.298 106 V C -0.066 175.679 176.094 -0.581 0.000 1.028 106 V CA -0.705 61.141 62.300 -0.757 0.000 0.860 106 V CB 1.739 32.689 31.823 -1.454 0.000 0.991 106 V HN 0.681 nan 8.190 nan 0.000 0.427 107 R N 3.516 123.836 120.500 -0.301 0.000 2.265 107 R HA 0.304 4.618 4.340 -0.044 0.000 0.314 107 R C -1.207 174.911 176.300 -0.304 0.000 1.053 107 R CA -0.393 55.510 56.100 -0.330 0.000 0.931 107 R CB 0.470 30.643 30.300 -0.212 0.000 1.024 107 R HN 0.629 nan 8.270 nan 0.000 0.457 108 Y N 2.005 122.180 120.300 -0.208 0.000 2.511 108 Y HA -0.027 4.495 4.550 -0.047 0.000 0.332 108 Y C 1.569 177.419 175.900 -0.083 0.000 1.177 108 Y CA 0.835 58.898 58.100 -0.061 0.000 1.422 108 Y CB 1.387 39.841 38.460 -0.009 0.000 1.271 108 Y HN 0.669 nan 8.280 nan 0.000 0.550 109 T N -3.759 110.884 114.554 0.149 0.000 3.043 109 T HA 0.017 4.341 4.350 -0.044 0.000 0.272 109 T C 0.477 175.225 174.700 0.080 0.000 0.990 109 T CA 0.076 62.218 62.100 0.072 0.000 0.897 109 T CB 0.002 68.897 68.868 0.045 0.000 1.111 109 T HN 0.603 nan 8.240 nan 0.000 0.529 110 D N 1.477 121.950 120.400 0.121 0.000 2.325 110 D HA 0.254 4.867 4.640 -0.044 0.000 0.225 110 D C 1.665 177.987 176.300 0.036 0.000 1.096 110 D CA 0.312 54.359 54.000 0.080 0.000 0.844 110 D CB -0.607 40.257 40.800 0.107 0.000 0.925 110 D HN 0.519 nan 8.370 nan 0.000 0.513 111 G N 0.519 109.332 108.800 0.021 0.000 2.168 111 G HA2 -0.317 3.616 3.960 -0.044 0.000 0.263 111 G HA3 -0.317 3.616 3.960 -0.044 0.000 0.263 111 G C 0.456 175.327 174.900 -0.048 0.000 0.977 111 G CA 0.651 45.743 45.100 -0.013 0.000 0.659 111 G HN 0.826 nan 8.290 nan 0.000 0.533 112 S N -1.146 114.504 115.700 -0.083 0.000 2.614 112 S HA 0.690 5.134 4.470 -0.044 0.000 0.265 112 S C 0.294 174.767 174.600 -0.211 0.000 1.303 112 S CA 0.490 58.601 58.200 -0.148 0.000 1.000 112 S CB 2.085 65.168 63.200 -0.194 0.000 0.935 112 S HN 0.992 nan 8.310 nan 0.000 0.551 113 S N 2.468 118.067 115.700 -0.169 0.000 2.259 113 S HA 0.446 4.889 4.470 -0.044 0.000 0.181 113 S C -2.540 172.008 174.600 -0.088 0.000 1.589 113 S CA -1.177 56.942 58.200 -0.136 0.000 1.234 113 S CB -0.153 62.994 63.200 -0.088 0.000 1.119 113 S HN 0.755 nan 8.310 nan 0.000 0.458 114 P HA 0.408 nan 4.420 nan 0.000 0.274 114 P C -0.373 176.988 177.300 0.102 0.000 1.237 114 P CA -0.449 62.625 63.100 -0.044 0.000 0.793 114 P CB 0.534 32.168 31.700 -0.110 0.000 0.977 115 A N 1.240 124.094 122.820 0.056 0.000 2.386 115 A HA 0.471 4.764 4.320 -0.044 0.000 0.248 115 A C 1.159 178.718 177.584 -0.041 0.000 1.082 115 A CA 0.025 52.103 52.037 0.069 0.000 0.789 115 A CB -0.431 18.577 19.000 0.014 0.000 1.025 115 A HN 0.643 nan 8.150 nan 0.000 0.490 116 G N 1.420 110.101 108.800 -0.199 0.000 3.316 116 G HA2 0.434 4.368 3.960 -0.044 0.000 0.255 116 G HA3 0.434 4.368 3.960 -0.044 0.000 0.255 116 G C 0.370 175.142 174.900 -0.214 0.000 0.880 116 G CA 0.560 45.363 45.100 -0.495 0.000 1.956 116 G HN 1.135 nan 8.290 nan 0.000 0.634 117 T N -2.969 111.504 114.554 -0.136 0.000 2.907 117 T HA 0.673 4.996 4.350 -0.044 0.000 0.290 117 T C -0.785 173.827 174.700 -0.147 0.000 1.066 117 T CA -0.846 61.184 62.100 -0.118 0.000 1.012 117 T CB 2.448 71.261 68.868 -0.092 0.000 1.184 117 T HN -0.014 nan 8.240 nan 0.000 0.522 118 V N 1.746 121.529 119.914 -0.218 0.000 2.459 118 V HA 0.404 4.497 4.120 -0.044 0.000 0.295 118 V C -0.225 175.723 176.094 -0.243 0.000 1.029 118 V CA -0.726 61.387 62.300 -0.311 0.000 0.874 118 V CB 1.523 32.976 31.823 -0.616 0.000 0.985 118 V HN 1.042 nan 8.190 nan 0.000 0.438 119 D N 3.684 123.974 120.400 -0.184 0.000 2.424 119 D HA 0.188 4.801 4.640 -0.044 0.000 0.244 119 D C 0.752 176.998 176.300 -0.089 0.000 1.134 119 D CA 0.728 54.658 54.000 -0.117 0.000 0.881 119 D CB 1.040 41.782 40.800 -0.097 0.000 1.191 119 D HN 0.867 nan 8.370 nan 0.000 0.445 120 S N 2.417 118.112 115.700 -0.009 0.000 3.770 120 S HA -0.163 4.280 4.470 -0.044 0.000 0.307 120 S C 0.229 174.816 174.600 -0.022 0.000 1.700 120 S CA 0.647 58.841 58.200 -0.011 0.000 1.434 120 S CB -0.945 62.253 63.200 -0.002 0.000 0.509 120 S HN 0.799 nan 8.310 nan 0.000 0.360 121 T N -2.261 112.276 114.554 -0.028 0.000 2.883 121 T HA 0.624 4.947 4.350 -0.044 0.000 0.296 121 T C -1.027 173.641 174.700 -0.054 0.000 1.117 121 T CA -0.789 61.278 62.100 -0.055 0.000 1.006 121 T CB 1.852 70.681 68.868 -0.065 0.000 1.191 121 T HN 0.961 nan 8.240 nan 0.000 0.508 122 Q N 1.417 121.156 119.800 -0.102 0.000 2.314 122 Q HA 0.419 4.732 4.340 -0.044 0.000 0.259 122 Q C -0.911 175.030 176.000 -0.099 0.000 0.951 122 Q CA -0.292 55.459 55.803 -0.088 0.000 0.909 122 Q CB 1.132 29.774 28.738 -0.161 0.000 1.236 122 Q HN 0.738 nan 8.270 nan 0.000 0.444 123 D N 3.417 123.788 120.400 -0.048 0.000 2.389 123 D HA 0.148 4.761 4.640 -0.044 0.000 0.247 123 D C -0.553 175.720 176.300 -0.044 0.000 1.128 123 D CA -0.026 53.947 54.000 -0.046 0.000 0.884 123 D CB 0.544 41.332 40.800 -0.019 0.000 1.194 123 D HN 0.495 nan 8.370 nan 0.000 0.441 124 I N 2.717 123.251 120.570 -0.060 0.000 2.412 124 I HA 0.149 4.292 4.170 -0.044 0.000 0.296 124 I C 0.888 176.970 176.117 -0.059 0.000 0.987 124 I CA -0.230 61.038 61.300 -0.054 0.000 1.180 124 I CB 1.462 39.430 38.000 -0.054 0.000 1.340 124 I HN 0.601 nan 8.210 nan 0.000 0.455 125 S N 2.233 117.906 115.700 -0.044 0.000 2.817 125 S HA 0.275 4.718 4.470 -0.044 0.000 0.262 125 S C 0.149 174.729 174.600 -0.033 0.000 1.051 125 S CA -0.158 58.025 58.200 -0.027 0.000 1.185 125 S CB 0.178 63.376 63.200 -0.004 0.000 1.152 125 S HN 0.658 nan 8.310 nan 0.000 0.653 126 S N 0.216 115.879 115.700 -0.061 0.000 2.672 126 S HA 0.913 5.356 4.470 -0.044 0.000 0.271 126 S C -1.069 173.460 174.600 -0.118 0.000 1.171 126 S CA -0.525 57.636 58.200 -0.065 0.000 0.817 126 S CB 1.165 64.344 63.200 -0.035 0.000 1.150 126 S HN 1.247 nan 8.310 nan 0.000 0.478 127 A N -0.179 122.576 122.820 -0.109 0.000 2.475 127 A HA 1.033 5.326 4.320 -0.044 0.000 0.301 127 A C -0.408 177.131 177.584 -0.075 0.000 1.059 127 A CA -0.407 51.546 52.037 -0.141 0.000 0.710 127 A CB 1.243 20.141 19.000 -0.170 0.000 1.288 127 A HN 2.197 nan 8.150 nan 0.000 0.408 128 A N 1.335 124.121 122.820 -0.056 0.000 2.581 128 A HA 0.748 5.042 4.320 -0.044 0.000 0.290 128 A C -0.949 176.640 177.584 0.008 0.000 1.119 128 A CA -0.807 51.219 52.037 -0.018 0.000 0.670 128 A CB 0.765 19.763 19.000 -0.004 0.000 1.280 128 A HN 0.850 nan 8.150 nan 0.000 0.425 129 N N 0.249 118.965 118.700 0.026 0.000 2.479 129 N HA 0.541 5.255 4.740 -0.044 0.000 0.285 129 N C 0.137 175.693 175.510 0.077 0.000 1.075 129 N CA -0.005 53.081 53.050 0.060 0.000 0.967 129 N CB 1.636 40.152 38.487 0.048 0.000 1.137 129 N HN 0.937 nan 8.380 nan 0.000 0.472 130 A N 1.289 124.188 122.820 0.132 0.000 2.366 130 A HA 0.444 4.738 4.320 -0.044 0.000 0.249 130 A C 0.128 177.758 177.584 0.077 0.000 1.084 130 A CA -0.378 51.738 52.037 0.131 0.000 0.794 130 A CB 0.186 19.328 19.000 0.238 0.000 1.034 130 A HN 0.507 nan 8.150 nan 0.000 0.491 131 V N -0.460 119.490 119.914 0.059 0.000 2.914 131 V HA 0.690 4.784 4.120 -0.044 0.000 0.314 131 V C 0.039 176.151 176.094 0.028 0.000 1.084 131 V CA -0.989 61.331 62.300 0.035 0.000 0.963 131 V CB 1.207 33.046 31.823 0.027 0.000 1.025 131 V HN 0.747 nan 8.190 nan 0.000 0.432 132 V N 3.634 123.558 119.914 0.016 0.000 2.694 132 V HA 0.444 4.537 4.120 -0.044 0.000 0.306 132 V C 1.772 177.875 176.094 0.014 0.000 1.054 132 V CA 1.906 64.213 62.300 0.012 0.000 1.161 132 V CB 0.056 31.882 31.823 0.005 0.000 0.916 132 V HN 1.953 nan 8.190 nan 0.000 0.490 133 G N 3.157 111.966 108.800 0.014 0.000 2.217 133 G HA2 -0.276 3.657 3.960 -0.044 0.000 0.246 133 G HA3 -0.276 3.657 3.960 -0.044 0.000 0.246 133 G C 0.350 175.258 174.900 0.014 0.000 0.990 133 G CA 0.402 45.510 45.100 0.012 0.000 0.627 133 G HN 0.825 nan 8.290 nan 0.000 0.522 134 Q N 0.943 120.756 119.800 0.022 0.000 2.332 134 Q HA 0.611 4.925 4.340 -0.044 0.000 0.263 134 Q C 0.566 176.576 176.000 0.017 0.000 0.979 134 Q CA 0.173 55.989 55.803 0.022 0.000 0.885 134 Q CB 0.735 29.494 28.738 0.036 0.000 1.218 134 Q HN 0.948 nan 8.270 nan 0.000 0.405 135 A N 4.953 127.773 122.820 0.001 0.000 2.404 135 A HA 0.449 4.742 4.320 -0.044 0.000 0.273 135 A C -0.385 177.174 177.584 -0.041 0.000 1.144 135 A CA -0.428 51.598 52.037 -0.018 0.000 0.806 135 A CB -0.301 18.684 19.000 -0.025 0.000 1.080 135 A HN 0.708 nan 8.150 nan 0.000 0.509 136 I N -0.490 120.045 120.570 -0.058 0.000 3.002 136 I HA 0.777 4.921 4.170 -0.044 0.000 0.310 136 I C -0.439 175.532 176.117 -0.244 0.000 1.087 136 I CA -0.920 60.308 61.300 -0.120 0.000 1.017 136 I CB 2.003 40.010 38.000 0.011 0.000 1.226 136 I HN 0.461 nan 8.210 nan 0.000 0.443 137 K N 1.459 121.564 120.400 -0.492 0.000 2.435 137 K HA 0.681 4.974 4.320 -0.044 0.000 0.251 137 K C -1.386 174.865 176.600 -0.581 0.000 0.954 137 K CA -1.059 54.884 56.287 -0.573 0.000 0.820 137 K CB 2.534 34.546 32.500 -0.813 0.000 1.292 137 K HN 0.748 nan 8.250 nan 0.000 0.436 138 K N -0.720 119.460 120.400 -0.366 0.000 2.375 138 K HA 0.485 4.779 4.320 -0.044 0.000 0.249 138 K C -1.103 175.469 176.600 -0.046 0.000 0.942 138 K CA -0.603 55.509 56.287 -0.291 0.000 0.806 138 K CB 2.202 34.308 32.500 -0.658 0.000 1.227 138 K HN 0.337 nan 8.250 nan 0.000 0.430 139 S N 1.360 117.099 115.700 0.065 0.000 2.605 139 S HA 0.823 5.266 4.470 -0.044 0.000 0.308 139 S C -0.743 173.809 174.600 -0.079 0.000 1.113 139 S CA -0.161 58.050 58.200 0.018 0.000 1.049 139 S CB 0.609 63.840 63.200 0.051 0.000 1.001 139 S HN 0.993 nan 8.310 nan 0.000 0.480 140 G N 1.298 110.037 108.800 -0.102 0.000 2.725 140 G HA2 0.466 4.399 3.960 -0.044 0.000 0.288 140 G HA3 0.466 4.399 3.960 -0.044 0.000 0.288 140 G C 0.489 175.330 174.900 -0.098 0.000 1.399 140 G CA -0.147 44.882 45.100 -0.117 0.000 0.859 140 G HN 0.949 nan 8.290 nan 0.000 0.479 141 S N -1.388 114.252 115.700 -0.099 0.000 2.527 141 S HA 0.024 4.467 4.470 -0.044 0.000 0.222 141 S C 1.589 176.154 174.600 -0.058 0.000 0.985 141 S CA 1.598 59.749 58.200 -0.081 0.000 0.921 141 S CB 0.095 63.233 63.200 -0.105 0.000 0.772 141 S HN 0.424 nan 8.310 nan 0.000 0.529 142 T N 2.228 116.747 114.554 -0.060 0.000 2.925 142 T HA 0.134 4.458 4.350 -0.044 0.000 0.245 142 T C 1.176 175.852 174.700 -0.040 0.000 1.025 142 T CA 1.203 63.279 62.100 -0.040 0.000 1.149 142 T CB -0.280 68.569 68.868 -0.033 0.000 0.866 142 T HN 0.748 nan 8.240 nan 0.000 0.437 157 V N 3.012 122.917 119.914 -0.015 0.000 2.407 157 V HA 0.403 4.497 4.120 -0.044 0.000 0.278 157 V C -0.019 176.055 176.094 -0.035 0.000 1.037 157 V CA -0.228 62.071 62.300 -0.002 0.000 0.900 157 V CB 0.783 32.634 31.823 0.046 0.000 0.983 157 V HN 0.818 nan 8.190 nan 0.000 0.459 158 T N 1.525 116.038 114.554 -0.069 0.000 2.907 158 T HA 0.785 5.109 4.350 -0.044 0.000 0.290 158 T C -0.373 174.267 174.700 -0.100 0.000 1.066 158 T CA -0.771 61.286 62.100 -0.071 0.000 1.012 158 T CB 2.084 70.910 68.868 -0.069 0.000 1.184 158 T HN 0.488 nan 8.240 nan 0.000 0.522 159 S N -1.200 114.452 115.700 -0.081 0.000 2.599 159 S HA 0.976 5.420 4.470 -0.044 0.000 0.287 159 S C -0.144 174.422 174.600 -0.058 0.000 1.105 159 S CA -0.436 57.708 58.200 -0.094 0.000 0.899 159 S CB 1.779 64.930 63.200 -0.083 0.000 1.100 159 S HN 1.363 nan 8.310 nan 0.000 0.482 160 G N 0.129 108.900 108.800 -0.050 0.000 2.554 160 G HA2 0.590 4.524 3.960 -0.044 0.000 0.306 160 G HA3 0.590 4.524 3.960 -0.044 0.000 0.306 160 G C -1.722 173.176 174.900 -0.003 0.000 1.320 160 G CA -0.469 44.623 45.100 -0.013 0.000 0.800 160 G HN 0.628 nan 8.290 nan 0.000 0.481 161 T N 0.164 114.728 114.554 0.016 0.000 2.863 161 T HA 0.532 4.855 4.350 -0.044 0.000 0.285 161 T C -0.091 174.631 174.700 0.037 0.000 1.009 161 T CA -0.309 61.803 62.100 0.021 0.000 0.989 161 T CB 1.845 70.720 68.868 0.012 0.000 1.004 161 T HN 0.491 nan 8.240 nan 0.000 0.455 162 V N 3.901 123.841 119.914 0.044 0.000 2.521 162 V HA 0.155 4.248 4.120 -0.044 0.000 0.286 162 V C 1.675 177.779 176.094 0.017 0.000 1.034 162 V CA 0.429 62.752 62.300 0.040 0.000 1.045 162 V CB 0.693 32.544 31.823 0.047 0.000 0.974 162 V HN 1.197 nan 8.190 nan 0.000 0.480 163 T N 1.131 115.689 114.554 0.007 0.000 2.990 163 T HA 0.584 4.907 4.350 -0.044 0.000 0.249 163 T C 0.404 175.099 174.700 -0.008 0.000 1.039 163 T CA 0.480 62.581 62.100 0.001 0.000 1.036 163 T CB 0.530 69.400 68.868 0.003 0.000 0.994 163 T HN 1.031 nan 8.240 nan 0.000 0.489 164 A N 0.289 123.096 122.820 -0.021 0.000 2.594 164 A HA 0.693 4.987 4.320 -0.044 0.000 0.296 164 A C -1.379 176.177 177.584 -0.046 0.000 1.061 164 A CA -0.682 51.339 52.037 -0.027 0.000 0.689 164 A CB 1.562 20.546 19.000 -0.027 0.000 1.280 164 A HN 0.185 nan 8.150 nan 0.000 0.406 165 V N 1.041 120.933 119.914 -0.036 0.000 2.960 165 V HA 0.548 4.641 4.120 -0.044 0.000 0.315 165 V C 0.454 176.532 176.094 -0.027 0.000 1.087 165 V CA -0.290 61.986 62.300 -0.040 0.000 0.982 165 V CB 1.700 33.512 31.823 -0.018 0.000 1.039 165 V HN 1.156 nan 8.190 nan 0.000 0.437 166 N N 0.526 119.214 118.700 -0.021 0.000 2.756 166 N HA -0.141 4.573 4.740 -0.044 0.000 0.248 166 N C -0.735 174.774 175.510 -0.001 0.000 1.062 166 N CA 0.525 53.574 53.050 -0.002 0.000 0.696 166 N CB -0.571 37.917 38.487 0.002 0.000 0.946 166 N HN 0.392 nan 8.380 nan 0.000 0.548 167 V N 0.197 120.100 119.914 -0.018 0.000 2.481 167 V HA 0.489 4.583 4.120 -0.044 0.000 0.286 167 V C 0.892 176.969 176.094 -0.029 0.000 1.042 167 V CA -0.332 61.950 62.300 -0.030 0.000 0.928 167 V CB 1.800 33.587 31.823 -0.059 0.000 0.986 167 V HN 0.282 nan 8.190 nan 0.000 0.462 168 T N 4.689 119.229 114.554 -0.024 0.000 2.799 168 T HA 0.589 4.913 4.350 -0.044 0.000 0.286 168 T C -0.782 173.822 174.700 -0.159 0.000 0.973 168 T CA -0.362 61.698 62.100 -0.067 0.000 1.035 168 T CB 0.981 69.879 68.868 0.050 0.000 0.932 168 T HN 0.378 nan 8.240 nan 0.000 0.469 169 V N 5.790 125.533 119.914 -0.284 0.000 2.448 169 V HA 0.428 4.522 4.120 -0.044 0.000 0.295 169 V C -0.310 175.493 176.094 -0.484 0.000 1.025 169 V CA -1.066 60.999 62.300 -0.392 0.000 0.859 169 V CB 1.622 33.133 31.823 -0.519 0.000 0.988 169 V HN 0.926 nan 8.190 nan 0.000 0.431 170 N N 4.217 122.705 118.700 -0.354 0.000 2.439 170 N HA 0.518 5.231 4.740 -0.044 0.000 0.249 170 N C -1.040 174.361 175.510 -0.182 0.000 1.003 170 N CA -0.385 52.514 53.050 -0.252 0.000 0.942 170 N CB 0.763 39.172 38.487 -0.131 0.000 1.115 170 N HN 0.505 nan 8.380 nan 0.000 0.505 171 Y N -0.149 120.104 120.300 -0.077 0.000 2.496 171 Y HA 0.409 4.933 4.550 -0.042 0.000 0.325 171 Y C 1.855 177.737 175.900 -0.030 0.000 1.271 171 Y CA -1.026 57.057 58.100 -0.029 0.000 1.368 171 Y CB 0.425 38.907 38.460 0.036 0.000 1.415 171 Y HN 0.530 nan 8.280 nan 0.000 0.527 172 G N -0.168 108.740 108.800 0.180 0.000 2.422 172 G HA2 -0.169 3.765 3.960 -0.044 0.000 0.218 172 G HA3 -0.169 3.765 3.960 -0.044 0.000 0.218 172 G C 0.126 175.067 174.900 0.068 0.000 1.146 172 G CA 0.626 45.776 45.100 0.084 0.000 0.769 172 G HN 0.603 nan 8.290 nan 0.000 0.547 176 P HA 0.482 nan 4.420 nan 0.000 0.279 176 P C -0.576 176.306 177.300 -0.696 0.000 1.239 176 P CA -0.241 62.562 63.100 -0.496 0.000 0.789 176 P CB 1.926 33.322 31.700 -0.506 0.000 0.933 177 V N 4.085 123.601 119.914 -0.663 0.000 2.604 177 V HA 0.342 4.435 4.120 -0.044 0.000 0.305 177 V C -0.343 175.439 176.094 -0.520 0.000 1.043 177 V CA -0.485 61.507 62.300 -0.513 0.000 0.888 177 V CB 1.145 32.847 31.823 -0.202 0.000 0.995 177 V HN 0.417 nan 8.190 nan 0.000 0.429 178 Y N 1.802 122.062 120.300 -0.067 0.000 2.534 178 Y HA 0.445 4.969 4.550 -0.044 0.000 0.329 178 Y C 1.028 176.912 175.900 -0.028 0.000 1.154 178 Y CA -1.346 56.722 58.100 -0.053 0.000 1.192 178 Y CB 0.681 39.114 38.460 -0.044 0.000 1.275 178 Y HN 0.720 nan 8.280 nan 0.000 0.491 179 N N -0.080 118.709 118.700 0.148 0.000 2.740 179 N HA -0.157 4.556 4.740 -0.044 0.000 0.248 179 N C -1.028 174.506 175.510 0.040 0.000 1.062 179 N CA 0.527 53.623 53.050 0.078 0.000 0.704 179 N CB -0.687 37.852 38.487 0.086 0.000 0.968 179 N HN 0.395 nan 8.380 nan 0.000 0.547 180 M N -0.621 118.976 119.600 -0.004 0.000 2.369 180 M HA 0.507 4.961 4.480 -0.044 0.000 0.291 180 M C 0.612 176.842 176.300 -0.117 0.000 1.178 180 M CA -0.724 54.546 55.300 -0.051 0.000 0.996 180 M CB 0.953 33.507 32.600 -0.077 0.000 1.472 180 M HN -0.157 nan 8.290 nan 0.000 0.496 181 V N 1.583 121.349 119.914 -0.248 0.000 2.487 181 V HA 0.465 4.558 4.120 -0.044 0.000 0.298 181 V C -0.097 175.822 176.094 -0.292 0.000 1.028 181 V CA -0.864 61.223 62.300 -0.356 0.000 0.860 181 V CB 1.919 33.269 31.823 -0.788 0.000 0.991 181 V HN 0.697 nan 8.190 nan 0.000 0.427 182 R N 2.400 122.810 120.500 -0.150 0.000 2.368 182 R HA 0.718 5.032 4.340 -0.044 0.000 0.302 182 R C 0.040 176.328 176.300 -0.020 0.000 1.002 182 R CA -0.319 55.741 56.100 -0.066 0.000 0.929 182 R CB 1.937 32.214 30.300 -0.037 0.000 1.073 182 R HN 0.913 nan 8.270 nan 0.000 0.464 183 T N -1.731 112.853 114.554 0.049 0.000 2.864 183 T HA 0.472 4.795 4.350 -0.044 0.000 0.289 183 T C 0.308 175.055 174.700 0.079 0.000 1.082 183 T CA -0.776 61.377 62.100 0.087 0.000 1.009 183 T CB 1.808 70.787 68.868 0.184 0.000 1.234 183 T HN 0.576 nan 8.240 nan 0.000 0.526 191 c N 1.788 120.393 118.600 0.009 0.000 2.700 191 c HA 0.600 5.143 4.570 -0.044 0.000 0.397 191 c C 1.506 175.588 174.090 -0.013 0.000 1.301 191 c CA 0.991 57.326 56.329 0.011 0.000 2.219 191 c CB -0.116 42.392 42.510 -0.003 0.000 2.699 191 c HN 1.610 nan 8.230 nan 0.000 0.669 192 G N 1.993 110.818 108.800 0.041 0.000 2.441 192 G HA2 0.461 4.395 3.960 -0.044 0.000 0.243 192 G HA3 0.461 4.395 3.960 -0.044 0.000 0.243 192 G C 1.043 175.957 174.900 0.024 0.000 1.281 192 G CA 0.422 45.546 45.100 0.040 0.000 0.854 192 G HN 2.199 nan 8.290 nan 0.000 0.560 193 G N 1.798 110.615 108.800 0.028 0.000 2.234 193 G HA2 -0.260 3.673 3.960 -0.044 0.000 0.235 193 G HA3 -0.260 3.673 3.960 -0.044 0.000 0.235 193 G C 0.893 175.780 174.900 -0.022 0.000 0.997 193 G CA 0.670 45.762 45.100 -0.012 0.000 0.623 193 G HN 0.600 nan 8.290 nan 0.000 0.514 194 D N 1.054 121.458 120.400 0.006 0.000 2.277 194 D HA 0.160 4.773 4.640 -0.044 0.000 0.208 194 D C 1.478 177.844 176.300 0.110 0.000 0.962 194 D CA 0.871 54.851 54.000 -0.033 0.000 0.865 194 D CB 0.001 40.682 40.800 -0.199 0.000 0.939 194 D HN 0.383 nan 8.370 nan 0.000 0.510 195 S N -0.912 114.931 115.700 0.237 0.000 2.560 195 S HA 0.338 4.781 4.470 -0.044 0.000 0.284 195 S C 1.488 176.077 174.600 -0.018 0.000 1.327 195 S CA 0.652 58.976 58.200 0.206 0.000 1.055 195 S CB 1.151 64.421 63.200 0.118 0.000 0.868 195 S HN 0.444 nan 8.310 nan 0.000 0.506 196 G N 2.142 110.938 108.800 -0.006 0.000 2.217 196 G HA2 -0.187 3.746 3.960 -0.044 0.000 0.246 196 G HA3 -0.187 3.746 3.960 -0.044 0.000 0.246 196 G C 0.453 175.332 174.900 -0.034 0.000 0.990 196 G CA -0.110 44.955 45.100 -0.059 0.000 0.627 196 G HN 1.125 nan 8.290 nan 0.000 0.522 197 G N 0.357 109.167 108.800 0.018 0.000 2.664 197 G HA2 0.603 4.537 3.960 -0.044 0.000 0.242 197 G HA3 0.603 4.537 3.960 -0.044 0.000 0.242 197 G C 0.584 175.467 174.900 -0.029 0.000 1.225 197 G CA 0.655 45.723 45.100 -0.054 0.000 0.849 197 G HN 1.610 nan 8.290 nan 0.000 0.581 198 A N 0.998 123.704 122.820 -0.190 0.000 2.404 198 A HA 0.408 4.701 4.320 -0.044 0.000 0.273 198 A C 0.198 177.920 177.584 0.229 0.000 1.144 198 A CA -0.290 51.596 52.037 -0.252 0.000 0.806 198 A CB -0.072 18.600 19.000 -0.546 0.000 1.080 198 A HN 0.757 nan 8.150 nan 0.000 0.509 199 H N 2.085 121.278 119.070 0.205 0.000 2.517 199 H HA 0.527 5.057 4.556 -0.045 0.000 0.317 199 H C -0.952 174.575 175.328 0.332 0.000 1.080 199 H CA 0.329 56.476 56.048 0.166 0.000 1.301 199 H CB 1.035 30.732 29.762 -0.107 0.000 1.425 199 H HN 0.703 nan 8.280 nan 0.000 0.471 200 F N 0.548 120.581 119.950 0.139 0.000 2.686 200 F HA 0.691 5.191 4.527 -0.044 0.000 0.311 200 F C -1.752 174.091 175.800 0.072 0.000 1.128 200 F CA -1.355 56.725 58.000 0.134 0.000 0.946 200 F CB 1.148 40.262 39.000 0.191 0.000 1.336 200 F HN 0.443 nan 8.300 nan 0.000 0.457 201 A N 2.065 124.940 122.820 0.093 0.000 2.385 201 A HA 0.774 5.067 4.320 -0.044 0.000 0.290 201 A C 0.211 177.870 177.584 0.125 0.000 1.094 201 A CA -0.287 51.746 52.037 -0.008 0.000 0.729 201 A CB 0.290 19.289 19.000 -0.002 0.000 1.194 201 A HN 2.612 nan 8.150 nan 0.000 0.442 208 V N 2.799 122.765 119.914 0.086 0.000 2.370 208 V HA 0.826 4.919 4.120 -0.044 0.000 0.279 208 V C 0.754 176.870 176.094 0.037 0.000 1.029 208 V CA -0.178 62.141 62.300 0.031 0.000 0.870 208 V CB 0.932 32.774 31.823 0.032 0.000 0.984 208 V HN 0.671 nan 8.190 nan 0.000 0.451 209 A N 5.370 128.096 122.820 -0.157 0.000 2.454 209 A HA 0.606 4.900 4.320 -0.044 0.000 0.260 209 A C 0.644 178.116 177.584 -0.187 0.000 1.106 209 A CA -0.038 51.755 52.037 -0.407 0.000 0.780 209 A CB 0.182 18.488 19.000 -1.158 0.000 1.044 209 A HN 0.918 nan 8.150 nan 0.000 0.498 210 L N 2.348 123.577 121.223 0.010 0.000 2.624 210 L HA 0.421 4.734 4.340 -0.044 0.000 0.222 210 L C 1.156 177.965 176.870 -0.102 0.000 1.046 210 L CA 0.586 55.419 54.840 -0.013 0.000 0.872 210 L CB 0.189 42.268 42.059 0.033 0.000 1.190 210 L HN 0.799 nan 8.230 nan 0.000 0.487 211 G N -0.032 108.731 108.800 -0.062 0.000 2.559 211 G HA2 0.592 4.525 3.960 -0.044 0.000 0.291 211 G HA3 0.592 4.525 3.960 -0.044 0.000 0.291 211 G C -1.836 173.149 174.900 0.142 0.000 1.424 211 G CA -0.490 44.493 45.100 -0.195 0.000 0.786 211 G HN -0.115 nan 8.290 nan 0.000 0.485 212 I N 0.826 121.470 120.570 0.122 0.000 2.389 212 I HA 0.245 4.389 4.170 -0.044 0.000 0.288 212 I C -0.147 176.050 176.117 0.133 0.000 0.999 212 I CA -0.891 60.506 61.300 0.162 0.000 1.129 212 I CB 1.814 39.921 38.000 0.178 0.000 1.288 212 I HN 0.611 nan 8.210 nan 0.000 0.444 213 H N 4.414 123.568 119.070 0.140 0.000 3.004 213 H HA 0.030 4.559 4.556 -0.045 0.000 0.316 213 H C 0.769 176.186 175.328 0.148 0.000 1.014 213 H CA 0.697 56.851 56.048 0.177 0.000 1.454 213 H CB 1.148 31.084 29.762 0.291 0.000 1.472 213 H HN 0.614 nan 8.280 nan 0.000 0.571 214 S N 2.157 117.637 115.700 -0.367 0.000 2.591 214 S HA 0.419 4.862 4.470 -0.044 0.000 0.235 214 S C 0.599 175.113 174.600 -0.144 0.000 1.074 214 S CA 0.517 58.673 58.200 -0.073 0.000 0.925 214 S CB 0.115 63.385 63.200 0.117 0.000 0.818 214 S HN 0.979 nan 8.310 nan 0.000 0.535 215 G N 0.015 108.637 108.800 -0.297 0.000 2.428 215 G HA2 0.490 4.423 3.960 -0.044 0.000 0.305 215 G HA3 0.490 4.423 3.960 -0.044 0.000 0.305 215 G C -1.074 173.866 174.900 0.067 0.000 1.260 215 G CA 0.209 45.270 45.100 -0.064 0.000 0.853 215 G HN 1.197 nan 8.290 nan 0.000 0.480 216 S N -1.979 113.808 115.700 0.146 0.000 2.683 216 S HA 0.834 5.277 4.470 -0.044 0.000 0.269 216 S C -0.612 174.060 174.600 0.119 0.000 1.165 216 S CA 0.344 58.633 58.200 0.148 0.000 0.840 216 S CB 1.146 64.459 63.200 0.187 0.000 1.169 216 S HN 1.517 nan 8.310 nan 0.000 0.490 220 c N -1.390 117.231 118.600 0.034 0.000 3.292 220 c HA 0.909 5.452 4.570 -0.044 0.000 0.369 220 c C 2.038 176.140 174.090 0.019 0.000 1.664 220 c CA 0.995 57.341 56.329 0.028 0.000 1.204 220 c CB 0.849 43.376 42.510 0.028 0.000 1.978 220 c HN 2.689 nan 8.230 nan 0.000 0.435 221 G N 1.590 110.394 108.800 0.006 0.000 3.164 221 G HA2 -0.312 3.622 3.960 -0.044 0.000 0.708 221 G HA3 -0.312 3.622 3.960 -0.044 0.000 0.708 221 G C 1.010 175.912 174.900 0.002 0.000 0.965 221 G CA 1.885 46.987 45.100 0.003 0.000 0.779 221 G HN 1.319 nan 8.290 nan 0.000 1.074 222 T N 1.116 115.671 114.554 0.002 0.000 3.040 222 T HA 0.501 4.824 4.350 -0.044 0.000 0.250 222 T C 1.179 175.882 174.700 0.005 0.000 1.058 222 T CA 0.837 62.937 62.100 0.000 0.000 0.988 222 T CB -0.127 68.739 68.868 -0.002 0.000 0.993 222 T HN 0.914 nan 8.240 nan 0.000 0.519 223 A N 1.511 124.336 122.820 0.009 0.000 2.671 223 A HA 0.643 4.937 4.320 -0.044 0.000 0.306 223 A C 0.906 178.503 177.584 0.021 0.000 1.473 223 A CA -0.443 51.602 52.037 0.014 0.000 1.155 223 A CB -0.416 18.591 19.000 0.012 0.000 1.123 223 A HN 0.419 nan 8.150 nan 0.000 0.545 224 G N 0.309 109.126 108.800 0.027 0.000 2.642 224 G HA2 0.499 4.432 3.960 -0.044 0.000 0.291 224 G HA3 0.499 4.432 3.960 -0.044 0.000 0.291 224 G C 0.427 175.360 174.900 0.056 0.000 1.345 224 G CA 0.220 45.346 45.100 0.042 0.000 1.043 224 G HN 1.229 nan 8.290 nan 0.000 0.528 225 S N -1.930 113.819 115.700 0.082 0.000 3.093 225 S HA 0.524 4.967 4.470 -0.044 0.000 0.251 225 S C 0.409 175.091 174.600 0.137 0.000 0.905 225 S CA 0.308 58.561 58.200 0.088 0.000 1.124 225 S CB 0.145 63.387 63.200 0.069 0.000 1.124 225 S HN 1.246 nan 8.310 nan 0.000 0.574 226 A N 2.023 124.966 122.820 0.204 0.000 2.524 226 A HA 0.560 4.854 4.320 -0.044 0.000 0.250 226 A C 0.152 177.895 177.584 0.265 0.000 1.078 226 A CA 0.073 52.324 52.037 0.357 0.000 0.761 226 A CB -0.284 19.031 19.000 0.525 0.000 1.012 226 A HN 0.682 nan 8.150 nan 0.000 0.500 227 I N 4.173 124.827 120.570 0.139 0.000 2.392 227 I HA 0.360 4.503 4.170 -0.044 0.000 0.295 227 I C 0.444 176.498 176.117 -0.105 0.000 0.985 227 I CA -0.435 60.859 61.300 -0.010 0.000 1.221 227 I CB 1.251 39.243 38.000 -0.013 0.000 1.366 227 I HN 0.896 nan 8.210 nan 0.000 0.467 228 H N 3.922 122.854 119.070 -0.230 0.000 2.747 228 H HA 0.455 4.984 4.556 -0.044 0.000 0.371 228 H C -1.234 174.033 175.328 -0.100 0.000 1.161 228 H CA -1.177 54.681 56.048 -0.316 0.000 1.167 228 H CB 1.841 31.196 29.762 -0.680 0.000 1.732 228 H HN 0.449 nan 8.280 nan 0.000 0.544 229 Q N 2.614 122.528 119.800 0.189 0.000 2.295 229 Q HA 0.279 4.592 4.340 -0.044 0.000 0.259 229 Q C -2.629 173.548 176.000 0.296 0.000 0.976 229 Q CA -1.895 54.040 55.803 0.221 0.000 0.923 229 Q CB 1.034 29.916 28.738 0.239 0.000 1.185 229 Q HN 0.410 nan 8.270 nan 0.000 0.410 230 P HA -0.141 nan 4.420 nan 0.000 0.260 230 P C 0.136 177.513 177.300 0.129 0.000 1.172 230 P CA 0.174 63.407 63.100 0.223 0.000 0.760 230 P CB 0.787 32.578 31.700 0.152 0.000 0.773 231 V N 3.851 123.814 119.914 0.081 0.000 2.667 231 V HA -0.183 3.911 4.120 -0.044 0.000 0.252 231 V C 1.998 178.069 176.094 -0.039 0.000 1.065 231 V CA 2.714 65.039 62.300 0.042 0.000 1.083 231 V CB -1.271 30.561 31.823 0.015 0.000 0.692 231 V HN 0.704 nan 8.190 nan 0.000 0.468 232 T N -2.768 111.762 114.554 -0.040 0.000 2.803 232 T HA -0.245 4.079 4.350 -0.044 0.000 0.269 232 T C 1.682 176.320 174.700 -0.103 0.000 1.052 232 T CA 1.834 63.894 62.100 -0.067 0.000 1.136 232 T CB -0.461 68.383 68.868 -0.040 0.000 0.864 232 T HN 0.630 nan 8.240 nan 0.000 0.467 233 E N 1.409 121.549 120.200 -0.100 0.000 2.152 233 E HA 0.129 4.452 4.350 -0.044 0.000 0.192 233 E C 1.974 178.307 176.600 -0.446 0.000 0.983 233 E CA 0.673 56.978 56.400 -0.158 0.000 0.818 233 E CB -0.204 29.487 29.700 -0.015 0.000 0.758 233 E HN 0.665 nan 8.360 nan 0.000 0.467 234 A N 0.844 123.331 122.820 -0.556 0.000 2.324 234 A HA 0.047 4.340 4.320 -0.044 0.000 0.240 234 A C 1.465 178.779 177.584 -0.451 0.000 1.347 234 A CA 0.323 51.831 52.037 -0.882 0.000 1.036 234 A CB -0.508 18.226 19.000 -0.444 0.000 0.917 234 A HN 0.100 nan 8.150 nan 0.000 0.519 235 S N -0.423 115.162 115.700 -0.193 0.000 2.797 235 S HA -0.452 3.991 4.470 -0.044 0.000 0.359 235 S C 2.095 176.556 174.600 -0.232 0.000 1.507 235 S CA 2.230 60.331 58.200 -0.165 0.000 1.102 235 S CB -0.926 62.194 63.200 -0.133 0.000 0.941 235 S HN 1.287 nan 8.310 nan 0.000 0.471 236 A N -0.533 122.040 122.820 -0.412 0.000 1.948 236 A HA -0.114 4.180 4.320 -0.044 0.000 0.220 236 A C 1.619 178.888 177.584 -0.526 0.000 1.177 236 A CA 1.991 53.699 52.037 -0.548 0.000 0.636 236 A CB -0.534 17.886 19.000 -0.967 0.000 0.815 236 A HN 0.680 nan 8.150 nan 0.000 0.449 237 Y N -1.305 118.909 120.300 -0.143 0.000 2.481 237 Y HA 0.410 4.935 4.550 -0.043 0.000 0.247 237 Y C 1.618 177.427 175.900 -0.152 0.000 1.151 237 Y CA -0.649 57.365 58.100 -0.143 0.000 1.238 237 Y CB -0.377 37.969 38.460 -0.189 0.000 1.179 237 Y HN 0.393 nan 8.280 nan 0.000 0.524 238 G N 1.089 109.870 108.800 -0.031 0.000 2.295 238 G HA2 -0.221 3.713 3.960 -0.044 0.000 0.287 238 G HA3 -0.221 3.713 3.960 -0.044 0.000 0.287 238 G C -0.352 174.521 174.900 -0.045 0.000 1.055 238 G CA 0.513 45.590 45.100 -0.038 0.000 0.922 238 G HN 0.243 nan 8.290 nan 0.000 0.503 239 V N 0.106 119.994 119.914 -0.045 0.000 2.960 239 V HA 0.952 5.045 4.120 -0.044 0.000 0.315 239 V C 0.611 176.704 176.094 -0.000 0.000 1.087 239 V CA 0.260 62.537 62.300 -0.038 0.000 0.982 239 V CB 2.460 34.227 31.823 -0.094 0.000 1.039 239 V HN 1.020 nan 8.190 nan 0.000 0.437 240 T N 1.276 115.855 114.554 0.042 0.000 2.908 240 T HA 0.703 5.026 4.350 -0.044 0.000 0.290 240 T C -0.233 174.531 174.700 0.108 0.000 1.034 240 T CA -0.394 61.736 62.100 0.049 0.000 1.010 240 T CB 1.519 70.417 68.868 0.049 0.000 1.068 240 T HN 1.037 nan 8.240 nan 0.000 0.481 241 V N 0.967 120.908 119.914 0.045 0.000 3.319 241 V HA 0.712 4.806 4.120 -0.044 0.000 0.303 241 V C -0.369 175.807 176.094 0.138 0.000 1.094 241 V CA -0.534 61.785 62.300 0.033 0.000 1.106 241 V CB -0.389 31.359 31.823 -0.126 0.000 1.099 241 V HN 1.166 nan 8.190 nan 0.000 0.476 242 Y N 0.000 120.319 120.300 0.032 0.000 2.660 242 Y HA 0.000 4.523 4.550 -0.045 0.000 0.201 242 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 242 Y CB 0.000 38.485 38.460 0.041 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758