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 2gfd_1_A DATA FIRST_RESID 74 DATA SEQUENCE EKFAFQAEVN RMMKLIINSL YKNKEIFLRE LISNASDALD KIRLISLTDE DATA SEQUENCE NALAGNEELT VKIKCDKEKN LLHVTDTGVG MTREELVKNL GTIXKXGTSE DATA SEQUENCE FLNKMTEXXX XXXSTSELIG QFGVGFYSAF LVADKVIVTS KHNNDTQHIW DATA SEQUENCE ESDSNEFSVI ADPRGNTLGR GTTITLVLKE EASDYLELDT IKNLVKKYSQ DATA SEQUENCE FINFPIYVWS SKTXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXKTVWDW ELMN 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.579 176.600 -0.036 0.000 1.382 74 E CA 0.000 56.409 56.400 0.015 0.000 0.976 74 E CB 0.000 29.719 29.700 0.031 0.000 0.812 75 K N 1.036 121.253 120.400 -0.305 0.000 2.156 75 K HA 0.549 4.869 4.320 -0.000 0.000 0.271 75 K C -0.656 175.544 176.600 -0.667 0.000 0.995 75 K CA 0.018 56.118 56.287 -0.312 0.000 0.890 75 K CB 0.990 33.345 32.500 -0.242 0.000 1.073 75 K HN -0.127 nan 8.250 nan 0.000 0.454 76 F N -0.286 119.281 119.950 -0.639 0.000 2.650 76 F HA 0.587 5.114 4.527 -0.000 0.000 0.320 76 F C -0.072 175.207 175.800 -0.867 0.000 1.091 76 F CA -1.158 56.342 58.000 -0.834 0.000 0.962 76 F CB 1.621 39.804 39.000 -1.361 0.000 1.363 76 F HN 0.466 nan 8.300 nan 0.000 0.482 77 A N 0.720 123.326 122.820 -0.357 0.000 2.355 77 A HA 0.780 5.100 4.320 -0.000 0.000 0.324 77 A C -1.285 176.289 177.584 -0.018 0.000 1.117 77 A CA -0.555 51.381 52.037 -0.169 0.000 0.785 77 A CB 0.496 19.475 19.000 -0.034 0.000 1.254 77 A HN 0.539 nan 8.150 nan 0.000 0.453 78 F N 0.729 120.796 119.950 0.196 0.000 2.444 78 F HA 0.238 4.765 4.527 -0.000 0.000 0.331 78 F C 1.313 177.229 175.800 0.194 0.000 1.167 78 F CA 0.717 58.908 58.000 0.319 0.000 1.262 78 F CB 0.793 39.959 39.000 0.276 0.000 1.196 78 F HN 0.680 nan 8.300 nan 0.000 0.583 79 Q N 1.372 121.419 119.800 0.411 0.000 2.373 79 Q HA 0.263 4.603 4.340 -0.000 0.000 0.255 79 Q C 0.940 177.058 176.000 0.197 0.000 0.980 79 Q CA 0.045 55.995 55.803 0.246 0.000 0.882 79 Q CB 1.456 30.322 28.738 0.214 0.000 1.249 79 Q HN 0.888 nan 8.270 nan 0.000 0.438 80 A N 3.472 126.370 122.820 0.131 0.000 1.917 80 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 80 A C 1.622 179.246 177.584 0.066 0.000 1.182 80 A CA 2.153 54.242 52.037 0.087 0.000 0.633 80 A CB -0.534 18.505 19.000 0.064 0.000 0.819 80 A HN 0.914 nan 8.150 nan 0.000 0.448 81 E N -0.415 119.831 120.200 0.078 0.000 2.118 81 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 81 E C 1.966 178.587 176.600 0.035 0.000 0.992 81 E CA 1.224 57.663 56.400 0.066 0.000 0.804 81 E CB -0.473 29.282 29.700 0.092 0.000 0.741 81 E HN 0.387 nan 8.360 nan 0.000 0.458 82 V N 1.568 121.508 119.914 0.043 0.000 2.358 82 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 82 V C 1.808 177.780 176.094 -0.204 0.000 1.047 82 V CA 1.666 63.915 62.300 -0.084 0.000 1.035 82 V CB -0.535 31.332 31.823 0.072 0.000 0.658 82 V HN 0.287 nan 8.190 nan 0.000 0.452 83 N N 0.467 119.102 118.700 -0.107 0.000 2.104 83 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 83 N C 1.989 177.423 175.510 -0.126 0.000 1.024 83 N CA 1.510 54.468 53.050 -0.154 0.000 0.853 83 N CB -0.324 38.132 38.487 -0.052 0.000 1.008 83 N HN 0.506 nan 8.380 nan 0.000 0.424 84 R N 0.417 120.878 120.500 -0.065 0.000 2.073 84 R HA -0.021 4.319 4.340 -0.000 0.000 0.234 84 R C 2.331 178.601 176.300 -0.050 0.000 1.134 84 R CA 1.035 57.108 56.100 -0.045 0.000 0.952 84 R CB -0.370 29.922 30.300 -0.014 0.000 0.850 84 R HN 0.249 nan 8.270 nan 0.000 0.433 85 M N 0.492 120.062 119.600 -0.049 0.000 2.080 85 M HA -0.226 4.254 4.480 -0.000 0.000 0.260 85 M C 2.243 178.509 176.300 -0.057 0.000 1.068 85 M CA 1.776 57.070 55.300 -0.011 0.000 1.109 85 M CB 0.002 32.593 32.600 -0.014 0.000 1.342 85 M HN 0.169 nan 8.290 nan 0.000 0.405 86 M N -0.386 119.103 119.600 -0.186 0.000 2.108 86 M HA -0.266 4.214 4.480 -0.000 0.000 0.261 86 M C 1.981 178.245 176.300 -0.060 0.000 1.066 86 M CA 1.823 57.042 55.300 -0.134 0.000 1.107 86 M CB -0.406 32.032 32.600 -0.269 0.000 1.356 86 M HN 0.206 nan 8.290 nan 0.000 0.406 87 K N 0.395 120.747 120.400 -0.081 0.000 2.025 87 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 87 K C 1.880 178.467 176.600 -0.023 0.000 1.049 87 K CA 1.143 57.398 56.287 -0.053 0.000 0.933 87 K CB -0.277 32.188 32.500 -0.059 0.000 0.714 87 K HN 0.293 nan 8.250 nan 0.000 0.438 88 L N 0.855 122.066 121.223 -0.019 0.000 2.042 88 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 88 L C 2.353 179.232 176.870 0.015 0.000 1.076 88 L CA 1.249 56.080 54.840 -0.015 0.000 0.749 88 L CB -0.401 41.638 42.059 -0.032 0.000 0.893 88 L HN 0.195 nan 8.230 nan 0.000 0.432 89 I N -0.472 120.131 120.570 0.055 0.000 2.315 89 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 89 I C 2.348 178.510 176.117 0.075 0.000 1.117 89 I CA 1.310 62.668 61.300 0.096 0.000 1.404 89 I CB -0.094 38.006 38.000 0.167 0.000 1.071 89 I HN 0.180 nan 8.210 nan 0.000 0.419 90 I N 0.744 121.349 120.570 0.058 0.000 2.353 90 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 90 I C 1.963 178.099 176.117 0.031 0.000 1.119 90 I CA 1.067 62.396 61.300 0.049 0.000 1.417 90 I CB -0.409 37.611 38.000 0.032 0.000 1.078 90 I HN 0.305 nan 8.210 nan 0.000 0.421 91 N N 0.378 119.088 118.700 0.017 0.000 2.354 91 N HA -0.091 4.649 4.740 -0.000 0.000 0.179 91 N C 2.015 177.533 175.510 0.013 0.000 1.021 91 N CA 1.554 54.609 53.050 0.009 0.000 0.887 91 N CB -0.034 38.450 38.487 -0.004 0.000 0.974 91 N HN 0.371 nan 8.380 nan 0.000 0.437 92 S N 0.266 115.975 115.700 0.016 0.000 2.421 92 S HA 0.122 4.592 4.470 -0.000 0.000 0.224 92 S C 1.681 176.300 174.600 0.031 0.000 1.035 92 S CA 0.166 58.376 58.200 0.015 0.000 0.953 92 S CB -0.320 62.883 63.200 0.005 0.000 0.810 92 S HN 0.139 nan 8.310 nan 0.000 0.497 93 L N 1.223 122.474 121.223 0.046 0.000 2.629 93 L HA 0.262 4.602 4.340 -0.000 0.000 0.230 93 L C 2.735 179.642 176.870 0.062 0.000 1.151 93 L CA 0.369 55.244 54.840 0.059 0.000 0.924 93 L CB -1.048 41.053 42.059 0.071 0.000 1.137 93 L HN 0.521 nan 8.230 nan 0.000 0.457 94 Y N 0.310 120.640 120.300 0.050 0.000 2.298 94 Y HA -0.300 4.250 4.550 -0.000 0.000 0.287 94 Y C 2.409 178.344 175.900 0.058 0.000 1.164 94 Y CA 1.998 60.127 58.100 0.049 0.000 1.229 94 Y CB -0.916 37.565 38.460 0.035 0.000 0.977 94 Y HN 0.417 nan 8.280 nan 0.000 0.538 95 K N -0.185 120.251 120.400 0.059 0.000 2.374 95 K HA 0.283 4.603 4.320 -0.000 0.000 0.196 95 K C 0.539 177.188 176.600 0.083 0.000 1.023 95 K CA 0.673 56.998 56.287 0.063 0.000 1.103 95 K CB -0.116 32.414 32.500 0.050 0.000 0.848 95 K HN 0.638 nan 8.250 nan 0.000 0.528 96 N N 0.285 119.043 118.700 0.095 0.000 2.664 96 N HA 0.172 4.912 4.740 -0.000 0.000 0.287 96 N C 0.297 175.895 175.510 0.146 0.000 1.869 96 N CA -0.226 52.896 53.050 0.120 0.000 0.832 96 N CB 0.404 38.953 38.487 0.104 0.000 1.293 96 N HN 0.224 nan 8.380 nan 0.000 0.498 97 K N 0.108 120.612 120.400 0.174 0.000 2.103 97 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 97 K C 1.304 178.091 176.600 0.312 0.000 1.048 97 K CA 1.611 58.021 56.287 0.206 0.000 0.930 97 K CB 0.113 32.735 32.500 0.204 0.000 0.716 97 K HN 0.606 nan 8.250 nan 0.000 0.444 98 E N 1.423 121.830 120.200 0.346 0.000 2.333 98 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 98 E C 1.848 178.478 176.600 0.050 0.000 1.010 98 E CA 0.919 57.511 56.400 0.320 0.000 0.841 98 E CB -0.542 29.390 29.700 0.387 0.000 0.757 98 E HN 0.395 nan 8.360 nan 0.000 0.508 99 I N 1.567 122.168 120.570 0.051 0.000 2.700 99 I HA -0.223 3.947 4.170 -0.000 0.000 0.261 99 I C 1.892 177.876 176.117 -0.221 0.000 1.219 99 I CA 0.765 61.978 61.300 -0.146 0.000 1.463 99 I CB -0.135 37.851 38.000 -0.023 0.000 1.092 99 I HN 0.221 nan 8.210 nan 0.000 0.452 100 F N 0.101 119.936 119.950 -0.192 0.000 2.186 100 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 100 F C 1.873 177.536 175.800 -0.228 0.000 1.090 100 F CA 1.015 58.894 58.000 -0.203 0.000 1.307 100 F CB -1.150 37.717 39.000 -0.221 0.000 1.019 100 F HN -0.001 nan 8.300 nan 0.000 0.489 101 L N 1.107 121.405 121.223 -1.541 0.000 2.131 101 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 101 L C 2.769 179.267 176.870 -0.619 0.000 1.092 101 L CA 1.574 55.739 54.840 -1.127 0.000 0.759 101 L CB -0.969 40.538 42.059 -0.919 0.000 0.903 101 L HN 0.304 nan 8.230 nan 0.000 0.435 102 R N -0.860 119.141 120.500 -0.831 0.000 2.096 102 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 102 R C 1.969 178.062 176.300 -0.345 0.000 1.127 102 R CA 1.323 56.955 56.100 -0.779 0.000 0.968 102 R CB -0.005 29.610 30.300 -1.141 0.000 0.861 102 R HN 0.353 nan 8.270 nan 0.000 0.440 103 E N 0.755 120.786 120.200 -0.282 0.000 2.107 103 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 103 E C 2.121 178.659 176.600 -0.104 0.000 0.982 103 E CA 0.802 57.119 56.400 -0.138 0.000 0.809 103 E CB -0.172 29.480 29.700 -0.080 0.000 0.756 103 E HN 0.399 nan 8.360 nan 0.000 0.459 104 L N 0.500 121.646 121.223 -0.128 0.000 2.046 104 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 104 L C 2.513 179.342 176.870 -0.069 0.000 1.077 104 L CA 0.922 55.717 54.840 -0.074 0.000 0.747 104 L CB -0.358 41.660 42.059 -0.070 0.000 0.896 104 L HN 0.099 nan 8.230 nan 0.000 0.432 105 I N -1.118 119.399 120.570 -0.088 0.000 2.315 105 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 105 I C 2.790 178.895 176.117 -0.020 0.000 1.117 105 I CA 1.136 62.412 61.300 -0.041 0.000 1.404 105 I CB -0.172 37.816 38.000 -0.019 0.000 1.071 105 I HN 0.227 nan 8.210 nan 0.000 0.419 106 S N 1.077 116.757 115.700 -0.035 0.000 2.371 106 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 106 S C 1.834 176.421 174.600 -0.021 0.000 1.029 106 S CA 1.375 59.568 58.200 -0.012 0.000 0.978 106 S CB -0.180 63.007 63.200 -0.022 0.000 0.833 106 S HN 0.390 nan 8.310 nan 0.000 0.466 107 N N 1.745 120.418 118.700 -0.045 0.000 2.188 107 N HA 0.077 4.817 4.740 -0.000 0.000 0.184 107 N C 1.886 177.352 175.510 -0.073 0.000 1.018 107 N CA 1.201 54.211 53.050 -0.067 0.000 0.858 107 N CB -0.830 37.609 38.487 -0.080 0.000 0.989 107 N HN 0.508 nan 8.380 nan 0.000 0.426 108 A N 0.464 123.247 122.820 -0.062 0.000 1.865 108 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 108 A C 2.458 179.991 177.584 -0.086 0.000 1.191 108 A CA 2.174 54.164 52.037 -0.078 0.000 0.623 108 A CB -1.183 17.783 19.000 -0.056 0.000 0.826 108 A HN 0.331 nan 8.150 nan 0.000 0.444 109 S N -0.228 115.464 115.700 -0.013 0.000 2.374 109 S HA -0.241 4.229 4.470 -0.000 0.000 0.227 109 S C 1.642 176.272 174.600 0.050 0.000 1.037 109 S CA 2.010 60.258 58.200 0.080 0.000 1.024 109 S CB -0.633 62.656 63.200 0.148 0.000 0.861 109 S HN 0.564 nan 8.310 nan 0.000 0.456 110 D N 1.001 121.403 120.400 0.003 0.000 2.219 110 D HA 0.057 4.697 4.640 -0.000 0.000 0.205 110 D C 2.106 178.371 176.300 -0.058 0.000 0.970 110 D CA 1.142 55.134 54.000 -0.013 0.000 0.851 110 D CB -0.535 40.242 40.800 -0.039 0.000 0.943 110 D HN 0.515 nan 8.370 nan 0.000 0.488 111 A N 0.234 122.991 122.820 -0.105 0.000 1.929 111 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 111 A C 2.294 179.767 177.584 -0.185 0.000 1.176 111 A CA 0.601 52.556 52.037 -0.136 0.000 0.628 111 A CB -0.531 18.380 19.000 -0.148 0.000 0.816 111 A HN 0.182 nan 8.150 nan 0.000 0.444 112 L N -0.525 120.520 121.223 -0.296 0.000 2.056 112 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 112 L C 2.021 178.727 176.870 -0.274 0.000 1.078 112 L CA 1.265 55.766 54.840 -0.564 0.000 0.749 112 L CB -0.581 40.615 42.059 -1.440 0.000 0.901 112 L HN 0.255 nan 8.230 nan 0.000 0.433 113 D N 0.367 120.774 120.400 0.011 0.000 2.149 113 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 113 D C 2.182 178.509 176.300 0.045 0.000 0.990 113 D CA 1.213 55.313 54.000 0.166 0.000 0.839 113 D CB -0.026 40.864 40.800 0.148 0.000 0.948 113 D HN 0.287 nan 8.370 nan 0.000 0.460 114 K N -0.036 120.353 120.400 -0.018 0.000 2.057 114 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 114 K C 2.072 178.645 176.600 -0.044 0.000 1.049 114 K CA 0.500 56.768 56.287 -0.032 0.000 0.931 114 K CB -0.061 32.409 32.500 -0.049 0.000 0.714 114 K HN 0.064 nan 8.250 nan 0.000 0.440 115 I N 1.377 121.900 120.570 -0.079 0.000 2.439 115 I HA -0.157 4.013 4.170 -0.000 0.000 0.251 115 I C 2.229 178.316 176.117 -0.049 0.000 1.139 115 I CA 1.100 62.347 61.300 -0.088 0.000 1.438 115 I CB -0.157 37.763 38.000 -0.133 0.000 1.085 115 I HN 0.019 nan 8.210 nan 0.000 0.427 116 R N -0.058 120.432 120.500 -0.016 0.000 2.075 116 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 116 R C 2.256 178.572 176.300 0.026 0.000 1.126 116 R CA 1.533 57.656 56.100 0.039 0.000 0.963 116 R CB -0.258 30.128 30.300 0.144 0.000 0.858 116 R HN 0.366 nan 8.270 nan 0.000 0.435 117 L N 0.322 121.557 121.223 0.020 0.000 2.017 117 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 117 L C 2.421 179.290 176.870 -0.002 0.000 1.073 117 L CA 1.296 56.143 54.840 0.010 0.000 0.745 117 L CB -0.326 41.737 42.059 0.007 0.000 0.894 117 L HN 0.249 nan 8.230 nan 0.000 0.432 118 I N -0.279 120.283 120.570 -0.013 0.000 2.264 118 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 118 I C 2.714 178.820 176.117 -0.019 0.000 1.111 118 I CA 1.599 62.887 61.300 -0.019 0.000 1.382 118 I CB -0.327 37.652 38.000 -0.035 0.000 1.060 118 I HN 0.365 nan 8.210 nan 0.000 0.418 119 S N 0.976 116.665 115.700 -0.019 0.000 2.474 119 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 119 S C 1.891 176.487 174.600 -0.007 0.000 0.997 119 S CA 0.673 58.864 58.200 -0.016 0.000 0.949 119 S CB -0.607 62.585 63.200 -0.014 0.000 0.766 119 S HN 0.442 nan 8.310 nan 0.000 0.517 120 L N 1.564 122.786 121.223 -0.002 0.000 2.093 120 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 120 L C 2.724 179.592 176.870 -0.003 0.000 1.085 120 L CA 1.571 56.411 54.840 0.000 0.000 0.755 120 L CB -0.860 41.201 42.059 0.002 0.000 0.904 120 L HN 0.608 nan 8.230 nan 0.000 0.435 121 T N -5.303 109.248 114.554 -0.005 0.000 3.092 121 T HA 0.100 4.450 4.350 -0.000 0.000 0.258 121 T C 0.132 174.827 174.700 -0.007 0.000 1.031 121 T CA -0.370 61.727 62.100 -0.005 0.000 0.925 121 T CB 0.150 69.015 68.868 -0.004 0.000 1.036 121 T HN 0.019 nan 8.240 nan 0.000 0.544 122 D N 1.495 121.889 120.400 -0.010 0.000 2.602 122 D HA 0.143 4.783 4.640 -0.000 0.000 0.245 122 D C 0.976 177.267 176.300 -0.014 0.000 1.325 122 D CA -0.452 53.541 54.000 -0.013 0.000 0.952 122 D CB 1.949 42.738 40.800 -0.018 0.000 1.317 122 D HN 0.414 nan 8.370 nan 0.000 0.577 123 E N 2.295 122.488 120.200 -0.011 0.000 2.204 123 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 123 E C 0.418 177.009 176.600 -0.015 0.000 0.990 123 E CA 0.777 57.170 56.400 -0.011 0.000 0.821 123 E CB 0.034 29.729 29.700 -0.008 0.000 0.750 123 E HN 0.225 nan 8.360 nan 0.000 0.477 124 N N 0.687 119.376 118.700 -0.018 0.000 2.270 124 N HA 0.168 4.908 4.740 -0.000 0.000 0.198 124 N C 1.325 176.815 175.510 -0.034 0.000 1.117 124 N CA 0.665 53.702 53.050 -0.022 0.000 0.845 124 N CB 0.575 39.051 38.487 -0.019 0.000 0.980 124 N HN 0.247 nan 8.380 nan 0.000 0.486 125 A N 1.332 124.130 122.820 -0.038 0.000 1.884 125 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 125 A C 1.825 179.370 177.584 -0.066 0.000 1.197 125 A CA 1.145 53.147 52.037 -0.057 0.000 0.637 125 A CB -0.688 18.281 19.000 -0.052 0.000 0.827 125 A HN 0.282 nan 8.150 nan 0.000 0.450 126 L N -0.545 120.648 121.223 -0.050 0.000 2.627 126 L HA 0.131 4.471 4.340 -0.000 0.000 0.232 126 L C 2.478 179.322 176.870 -0.043 0.000 1.150 126 L CA 0.197 55.007 54.840 -0.050 0.000 0.917 126 L CB -0.418 41.619 42.059 -0.037 0.000 1.104 126 L HN 0.433 nan 8.230 nan 0.000 0.445 127 A N 0.835 123.631 122.820 -0.040 0.000 1.933 127 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 127 A C 2.378 179.942 177.584 -0.034 0.000 1.175 127 A CA 1.759 53.777 52.037 -0.032 0.000 0.628 127 A CB -0.854 18.130 19.000 -0.027 0.000 0.814 127 A HN 0.446 nan 8.150 nan 0.000 0.444 128 G N -1.549 107.225 108.800 -0.045 0.000 2.471 128 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.219 128 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.219 128 G C 0.533 175.407 174.900 -0.044 0.000 1.125 128 G CA 0.923 45.996 45.100 -0.044 0.000 0.775 128 G HN 0.526 nan 8.290 nan 0.000 0.548 129 N N -1.655 117.016 118.700 -0.049 0.000 2.999 129 N HA 0.237 4.977 4.740 -0.000 0.000 0.244 129 N C 0.466 175.947 175.510 -0.047 0.000 1.106 129 N CA 0.485 53.506 53.050 -0.049 0.000 1.018 129 N CB 0.690 39.141 38.487 -0.061 0.000 1.600 129 N HN 0.079 nan 8.380 nan 0.000 0.621 130 E N 1.855 122.034 120.200 -0.035 0.000 2.478 130 E HA -0.081 4.269 4.350 -0.000 0.000 0.198 130 E C 0.579 177.164 176.600 -0.024 0.000 1.046 130 E CA 0.956 57.340 56.400 -0.026 0.000 0.870 130 E CB -0.278 29.413 29.700 -0.015 0.000 0.818 130 E HN 0.753 nan 8.360 nan 0.000 0.527 131 E N -0.971 119.209 120.200 -0.034 0.000 2.250 131 E HA 0.594 4.944 4.350 -0.000 0.000 0.265 131 E C -0.562 176.008 176.600 -0.050 0.000 1.033 131 E CA -0.844 55.540 56.400 -0.027 0.000 0.888 131 E CB 1.385 31.067 29.700 -0.030 0.000 1.151 131 E HN 0.183 nan 8.360 nan 0.000 0.412 132 L N 2.297 123.505 121.223 -0.026 0.000 2.417 132 L HA 0.376 4.716 4.340 -0.000 0.000 0.259 132 L C -0.523 176.314 176.870 -0.055 0.000 1.023 132 L CA -0.313 54.468 54.840 -0.098 0.000 0.901 132 L CB 1.217 43.259 42.059 -0.028 0.000 1.227 132 L HN 0.838 nan 8.230 nan 0.000 0.454 133 T N -0.965 113.527 114.554 -0.104 0.000 2.754 133 T HA 0.755 5.105 4.350 -0.000 0.000 0.296 133 T C -0.862 173.783 174.700 -0.092 0.000 1.205 133 T CA -0.765 61.310 62.100 -0.042 0.000 1.009 133 T CB 2.322 71.220 68.868 0.050 0.000 1.368 133 T HN -0.072 nan 8.240 nan 0.000 0.509 134 V N 1.176 121.057 119.914 -0.056 0.000 2.525 134 V HA 0.584 4.704 4.120 -0.000 0.000 0.299 134 V C -0.757 175.311 176.094 -0.043 0.000 1.034 134 V CA -0.808 61.458 62.300 -0.057 0.000 0.863 134 V CB 1.699 33.502 31.823 -0.035 0.000 0.999 134 V HN 0.882 nan 8.190 nan 0.000 0.423 135 K N 5.565 125.920 120.400 -0.075 0.000 2.413 135 K HA 0.676 4.996 4.320 -0.000 0.000 0.257 135 K C -1.183 175.511 176.600 0.157 0.000 0.946 135 K CA -0.473 55.743 56.287 -0.118 0.000 0.823 135 K CB 2.425 34.560 32.500 -0.608 0.000 1.109 135 K HN 0.536 nan 8.250 nan 0.000 0.427 136 I N 2.892 123.663 120.570 0.335 0.000 2.377 136 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 136 I C -0.284 176.138 176.117 0.508 0.000 0.987 136 I CA -0.647 60.866 61.300 0.356 0.000 1.185 136 I CB 1.433 39.594 38.000 0.268 0.000 1.341 136 I HN 0.419 nan 8.210 nan 0.000 0.455 137 K N 5.960 126.611 120.400 0.417 0.000 2.471 137 K HA 0.508 4.828 4.320 -0.000 0.000 0.252 137 K C -1.687 175.116 176.600 0.338 0.000 0.938 137 K CA -0.477 56.043 56.287 0.388 0.000 0.796 137 K CB 1.799 34.450 32.500 0.253 0.000 1.161 137 K HN 0.644 nan 8.250 nan 0.000 0.425 138 C N 2.975 122.467 119.300 0.321 0.000 2.265 138 C HA 0.297 4.757 4.460 -0.000 0.000 0.332 138 C C -0.223 174.887 174.990 0.199 0.000 1.248 138 C CA -0.664 58.507 59.018 0.255 0.000 1.727 138 C CB 0.081 27.980 27.740 0.265 0.000 2.348 138 C HN 0.706 nan 8.230 nan 0.000 0.519 139 D N 2.416 122.910 120.400 0.158 0.000 2.485 139 D HA 0.235 4.875 4.640 -0.000 0.000 0.256 139 D C 1.055 177.402 176.300 0.078 0.000 1.141 139 D CA -0.068 53.994 54.000 0.104 0.000 0.942 139 D CB 0.720 41.599 40.800 0.132 0.000 1.003 139 D HN 0.680 nan 8.370 nan 0.000 0.507 140 K N 2.623 123.073 120.400 0.083 0.000 2.001 140 K HA -0.232 4.088 4.320 -0.000 0.000 0.214 140 K C 1.746 178.377 176.600 0.053 0.000 1.050 140 K CA 1.921 58.255 56.287 0.077 0.000 0.934 140 K CB -0.919 31.636 32.500 0.091 0.000 0.718 140 K HN 0.609 nan 8.250 nan 0.000 0.443 141 E N 0.437 120.660 120.200 0.038 0.000 2.114 141 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 141 E C 1.871 178.488 176.600 0.028 0.000 1.008 141 E CA 1.884 58.301 56.400 0.027 0.000 0.810 141 E CB -0.054 29.653 29.700 0.012 0.000 0.739 141 E HN 0.653 nan 8.360 nan 0.000 0.456 142 K N -0.164 120.255 120.400 0.032 0.000 2.404 142 K HA 0.025 4.345 4.320 -0.000 0.000 0.194 142 K C 0.415 177.033 176.600 0.029 0.000 1.023 142 K CA 0.468 56.775 56.287 0.033 0.000 1.094 142 K CB 0.169 32.696 32.500 0.045 0.000 0.841 142 K HN 0.098 nan 8.250 nan 0.000 0.523 143 N N 1.067 119.787 118.700 0.033 0.000 2.758 143 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 143 N C -1.458 174.057 175.510 0.008 0.000 1.076 143 N CA 0.545 53.613 53.050 0.030 0.000 0.696 143 N CB -1.266 37.237 38.487 0.027 0.000 0.979 143 N HN 0.136 nan 8.380 nan 0.000 0.550 144 L N -0.241 120.978 121.223 -0.008 0.000 2.354 144 L HA 0.694 5.033 4.340 -0.000 0.000 0.269 144 L C -0.373 176.421 176.870 -0.127 0.000 1.005 144 L CA -1.204 53.571 54.840 -0.109 0.000 0.819 144 L CB 1.666 43.611 42.059 -0.190 0.000 1.311 144 L HN 0.049 nan 8.230 nan 0.000 0.423 145 L N 2.340 123.453 121.223 -0.184 0.000 2.356 145 L HA 0.530 4.870 4.340 -0.000 0.000 0.277 145 L C -0.911 175.849 176.870 -0.183 0.000 0.996 145 L CA -0.017 54.788 54.840 -0.058 0.000 0.822 145 L CB 1.156 43.261 42.059 0.076 0.000 1.256 145 L HN 0.424 nan 8.230 nan 0.000 0.413 146 H N 4.526 123.667 119.070 0.120 0.000 2.489 146 H HA 0.611 5.167 4.556 -0.000 0.000 0.343 146 H C -1.150 174.246 175.328 0.114 0.000 1.086 146 H CA -0.619 55.490 56.048 0.102 0.000 1.198 146 H CB 2.306 32.120 29.762 0.087 0.000 1.490 146 H HN 0.367 nan 8.280 nan 0.000 0.504 147 V N 3.855 123.889 119.914 0.199 0.000 2.380 147 V HA 0.180 4.300 4.120 -0.000 0.000 0.286 147 V C -0.011 176.134 176.094 0.085 0.000 1.015 147 V CA -0.524 61.853 62.300 0.129 0.000 0.834 147 V CB 1.598 33.469 31.823 0.079 0.000 1.009 147 V HN 0.774 nan 8.190 nan 0.000 0.428 148 T N 4.129 118.721 114.554 0.063 0.000 2.779 148 T HA 0.602 4.952 4.350 -0.000 0.000 0.280 148 T C -0.594 174.080 174.700 -0.044 0.000 0.987 148 T CA -0.527 61.577 62.100 0.007 0.000 0.966 148 T CB 1.424 70.292 68.868 -0.000 0.000 0.933 148 T HN 0.917 nan 8.240 nan 0.000 0.442 149 D N 0.187 120.545 120.400 -0.069 0.000 2.423 149 D HA 0.475 5.115 4.640 -0.000 0.000 0.235 149 D C 0.321 176.545 176.300 -0.127 0.000 1.011 149 D CA -0.828 53.105 54.000 -0.112 0.000 0.963 149 D CB 1.064 41.785 40.800 -0.132 0.000 1.349 149 D HN 0.385 nan 8.370 nan 0.000 0.508 150 T N -1.761 112.696 114.554 -0.162 0.000 3.268 150 T HA 0.529 4.879 4.350 -0.000 0.000 0.258 150 T C 0.863 175.451 174.700 -0.187 0.000 0.966 150 T CA -0.547 61.461 62.100 -0.153 0.000 0.952 150 T CB -0.293 68.493 68.868 -0.137 0.000 1.132 150 T HN 0.523 nan 8.240 nan 0.000 0.536 151 G N 0.554 109.236 108.800 -0.197 0.000 2.489 151 G HA2 0.323 4.283 3.960 -0.000 0.000 0.271 151 G HA3 0.323 4.283 3.960 -0.000 0.000 0.271 151 G C 1.141 175.941 174.900 -0.167 0.000 1.427 151 G CA -0.118 44.858 45.100 -0.207 0.000 1.057 151 G HN 0.237 nan 8.290 nan 0.000 0.532 152 V N 0.153 119.975 119.914 -0.152 0.000 2.568 152 V HA 0.226 4.346 4.120 -0.000 0.000 0.253 152 V C 1.618 177.625 176.094 -0.145 0.000 1.072 152 V CA 2.608 64.811 62.300 -0.162 0.000 1.084 152 V CB -1.260 30.506 31.823 -0.095 0.000 0.676 152 V HN 2.104 nan 8.190 nan 0.000 0.469 153 G N -0.307 108.448 108.800 -0.075 0.000 2.741 153 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.222 153 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.222 153 G C -0.580 174.375 174.900 0.091 0.000 1.364 153 G CA 0.150 45.240 45.100 -0.017 0.000 0.866 153 G HN 0.600 nan 8.290 nan 0.000 0.555 154 M N 0.827 120.463 119.600 0.060 0.000 2.386 154 M HA 0.464 4.944 4.480 -0.000 0.000 0.293 154 M C 0.710 176.972 176.300 -0.063 0.000 1.120 154 M CA -0.321 54.959 55.300 -0.034 0.000 0.909 154 M CB 2.587 35.096 32.600 -0.152 0.000 1.661 154 M HN 1.128 nan 8.290 nan 0.000 0.452 155 T N -1.655 112.762 114.554 -0.228 0.000 2.732 155 T HA 0.296 4.646 4.350 -0.000 0.000 0.287 155 T C 1.023 175.570 174.700 -0.256 0.000 0.993 155 T CA -0.402 61.567 62.100 -0.218 0.000 0.966 155 T CB 1.144 69.832 68.868 -0.301 0.000 1.047 155 T HN 0.863 nan 8.240 nan 0.000 0.527 156 R N 0.278 120.539 120.500 -0.397 0.000 2.081 156 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 156 R C 2.074 178.214 176.300 -0.267 0.000 1.131 156 R CA 1.907 57.699 56.100 -0.514 0.000 0.960 156 R CB -0.448 29.391 30.300 -0.770 0.000 0.856 156 R HN 0.785 nan 8.270 nan 0.000 0.436 157 E N 0.455 120.527 120.200 -0.213 0.000 2.153 157 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 157 E C 1.731 178.230 176.600 -0.169 0.000 0.988 157 E CA 1.547 57.856 56.400 -0.152 0.000 0.811 157 E CB 0.041 29.670 29.700 -0.119 0.000 0.746 157 E HN 0.519 nan 8.360 nan 0.000 0.466 158 E N -0.042 120.034 120.200 -0.206 0.000 2.216 158 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 158 E C 1.905 178.353 176.600 -0.254 0.000 0.988 158 E CA 0.321 56.592 56.400 -0.216 0.000 0.834 158 E CB 0.028 29.587 29.700 -0.235 0.000 0.772 158 E HN 0.210 nan 8.360 nan 0.000 0.479 159 L N 0.356 121.424 121.223 -0.258 0.000 2.027 159 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 159 L C 2.413 179.083 176.870 -0.333 0.000 1.074 159 L CA 0.827 55.468 54.840 -0.331 0.000 0.745 159 L CB -0.389 41.559 42.059 -0.185 0.000 0.898 159 L HN 0.062 nan 8.230 nan 0.000 0.433 160 V N 0.146 119.925 119.914 -0.225 0.000 2.295 160 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 160 V C 2.547 178.541 176.094 -0.166 0.000 1.049 160 V CA 2.086 64.245 62.300 -0.235 0.000 1.024 160 V CB -0.537 31.102 31.823 -0.307 0.000 0.648 160 V HN 0.458 nan 8.190 nan 0.000 0.447 161 K N 0.035 120.348 120.400 -0.144 0.000 2.044 161 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 161 K C 1.986 178.523 176.600 -0.105 0.000 1.049 161 K CA 1.590 57.825 56.287 -0.087 0.000 0.945 161 K CB -0.157 32.294 32.500 -0.081 0.000 0.724 161 K HN 0.406 nan 8.250 nan 0.000 0.440 162 N N 0.907 119.493 118.700 -0.190 0.000 2.244 162 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 162 N C 1.655 177.024 175.510 -0.235 0.000 1.016 162 N CA 1.041 53.959 53.050 -0.220 0.000 0.866 162 N CB 0.000 38.303 38.487 -0.307 0.000 0.980 162 N HN 0.265 nan 8.380 nan 0.000 0.430 163 L N -1.634 119.384 121.223 -0.341 0.000 2.515 163 L HA 0.306 4.646 4.340 -0.000 0.000 0.223 163 L C 1.837 178.813 176.870 0.176 0.000 1.079 163 L CA 0.443 55.100 54.840 -0.306 0.000 0.857 163 L CB 0.036 41.476 42.059 -1.032 0.000 1.050 163 L HN 0.098 nan 8.230 nan 0.000 0.476 164 G N -0.217 108.591 108.800 0.014 0.000 3.159 164 G HA2 0.111 4.071 3.960 -0.000 0.000 0.232 164 G HA3 0.111 4.071 3.960 -0.000 0.000 0.232 164 G C 0.537 175.661 174.900 0.374 0.000 1.116 164 G CA 0.681 45.921 45.100 0.235 0.000 0.767 164 G HN 0.316 nan 8.290 nan 0.000 0.547 165 T N -2.156 112.542 114.554 0.239 0.000 2.883 165 T HA 0.703 5.053 4.350 -0.000 0.000 0.296 165 T C -1.051 173.744 174.700 0.158 0.000 1.117 165 T CA -0.793 61.424 62.100 0.195 0.000 1.006 165 T CB 2.653 71.599 68.868 0.130 0.000 1.191 165 T HN 0.159 nan 8.240 nan 0.000 0.508 171 T N 0.861 115.586 114.554 0.285 0.000 2.708 171 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 171 T C 2.745 177.501 174.700 0.093 0.000 1.037 171 T CA 1.991 64.215 62.100 0.208 0.000 1.146 171 T CB -0.114 68.915 68.868 0.268 0.000 0.865 171 T HN 0.290 nan 8.240 nan 0.000 0.435 172 S N 1.902 117.654 115.700 0.086 0.000 2.380 172 S HA -0.266 4.204 4.470 -0.000 0.000 0.229 172 S C 2.184 176.793 174.600 0.014 0.000 1.050 172 S CA 2.000 60.230 58.200 0.049 0.000 1.100 172 S CB -0.512 62.715 63.200 0.045 0.000 0.984 172 S HN 0.861 nan 8.310 nan 0.000 0.434 173 E N 0.673 120.877 120.200 0.008 0.000 2.072 173 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 173 E C 1.936 178.490 176.600 -0.076 0.000 0.985 173 E CA 1.180 57.565 56.400 -0.024 0.000 0.801 173 E CB -0.645 29.052 29.700 -0.005 0.000 0.750 173 E HN 0.547 nan 8.360 nan 0.000 0.452 174 F N 2.317 122.093 119.950 -0.291 0.000 2.091 174 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 174 F C 1.982 177.623 175.800 -0.266 0.000 1.103 174 F CA 1.601 59.342 58.000 -0.432 0.000 1.228 174 F CB -0.104 38.260 39.000 -1.059 0.000 0.984 174 F HN -0.070 nan 8.300 nan 0.000 0.477 175 L N 0.254 121.377 121.223 -0.167 0.000 2.046 175 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 175 L C 2.053 178.790 176.870 -0.222 0.000 1.077 175 L CA 2.102 56.831 54.840 -0.185 0.000 0.747 175 L CB -1.049 41.002 42.059 -0.014 0.000 0.896 175 L HN 0.236 nan 8.230 nan 0.000 0.432 176 N N -0.233 118.373 118.700 -0.155 0.000 2.166 176 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 176 N C 1.763 177.173 175.510 -0.166 0.000 1.019 176 N CA 0.919 53.894 53.050 -0.125 0.000 0.856 176 N CB 0.029 38.469 38.487 -0.078 0.000 0.993 176 N HN 0.306 nan 8.380 nan 0.000 0.426 177 K N 0.143 120.406 120.400 -0.229 0.000 2.057 177 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 177 K C 1.854 178.279 176.600 -0.293 0.000 1.050 177 K CA 0.835 56.983 56.287 -0.233 0.000 0.935 177 K CB 0.005 32.364 32.500 -0.235 0.000 0.715 177 K HN 0.162 nan 8.250 nan 0.000 0.439 178 M N 0.671 119.991 119.600 -0.467 0.000 2.086 178 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 178 M C 2.183 178.347 176.300 -0.227 0.000 1.067 178 M CA 1.819 56.866 55.300 -0.421 0.000 1.116 178 M CB -1.134 31.126 32.600 -0.568 0.000 1.348 178 M HN 0.136 nan 8.290 nan 0.000 0.407 179 T N 0.518 114.956 114.554 -0.193 0.000 2.674 179 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 179 T C 1.193 175.835 174.700 -0.097 0.000 1.039 179 T CA 1.667 63.695 62.100 -0.119 0.000 1.150 179 T CB -0.601 68.208 68.868 -0.098 0.000 0.864 179 T HN 0.624 nan 8.240 nan 0.000 0.427 188 T N -0.058 114.504 114.554 0.014 0.000 2.985 188 T HA 0.208 4.558 4.350 -0.000 0.000 0.254 188 T C 1.904 176.639 174.700 0.058 0.000 1.021 188 T CA 1.001 63.110 62.100 0.015 0.000 0.957 188 T CB 0.137 69.005 68.868 -0.001 0.000 1.047 188 T HN 0.533 nan 8.240 nan 0.000 0.511 189 S N 1.970 117.704 115.700 0.057 0.000 2.368 189 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 189 S C 2.429 177.076 174.600 0.078 0.000 1.044 189 S CA 2.644 60.884 58.200 0.067 0.000 1.062 189 S CB -0.974 62.262 63.200 0.059 0.000 0.931 189 S HN 0.867 nan 8.310 nan 0.000 0.440 190 E N 1.065 121.308 120.200 0.071 0.000 2.047 190 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 190 E C 2.153 178.822 176.600 0.116 0.000 0.987 190 E CA 1.354 57.801 56.400 0.078 0.000 0.799 190 E CB -1.138 28.599 29.700 0.060 0.000 0.752 190 E HN 0.668 nan 8.360 nan 0.000 0.449 191 L N -0.242 121.056 121.223 0.125 0.000 1.997 191 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 191 L C 2.925 180.018 176.870 0.372 0.000 1.074 191 L CA 1.852 56.817 54.840 0.208 0.000 0.763 191 L CB -0.468 41.654 42.059 0.105 0.000 0.890 191 L HN 0.360 nan 8.230 nan 0.000 0.434 192 I N -0.585 120.180 120.570 0.324 0.000 2.208 192 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 192 I C 2.580 178.828 176.117 0.218 0.000 1.097 192 I CA 1.457 62.966 61.300 0.349 0.000 1.363 192 I CB -0.899 37.254 38.000 0.255 0.000 1.051 192 I HN 0.318 nan 8.210 nan 0.000 0.413 193 G N -0.093 108.798 108.800 0.151 0.000 2.408 193 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 193 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 193 G C 1.587 176.545 174.900 0.098 0.000 1.150 193 G CA 0.308 45.463 45.100 0.092 0.000 0.776 193 G HN 0.406 nan 8.290 nan 0.000 0.542 194 Q N -1.146 118.741 119.800 0.145 0.000 2.119 194 Q HA 0.009 4.349 4.340 -0.000 0.000 0.201 194 Q C 2.071 178.178 176.000 0.178 0.000 0.972 194 Q CA 0.774 56.666 55.803 0.148 0.000 0.847 194 Q CB -0.128 28.712 28.738 0.170 0.000 0.903 194 Q HN 0.494 nan 8.270 nan 0.000 0.433 195 F N -0.279 119.659 119.950 -0.020 0.000 2.664 195 F HA 0.183 4.710 4.527 -0.000 0.000 0.296 195 F C 1.263 176.959 175.800 -0.174 0.000 1.125 195 F CA 1.061 58.949 58.000 -0.187 0.000 1.444 195 F CB 0.376 38.989 39.000 -0.644 0.000 1.114 195 F HN 0.153 nan 8.300 nan 0.000 0.576 196 G N 0.452 109.217 108.800 -0.058 0.000 2.137 196 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.237 196 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.237 196 G C 0.504 175.350 174.900 -0.091 0.000 1.002 196 G CA 0.424 45.455 45.100 -0.114 0.000 0.702 196 G HN 0.946 nan 8.290 nan 0.000 0.515 197 V N -2.062 117.860 119.914 0.015 0.000 3.099 197 V HA 0.686 4.806 4.120 -0.000 0.000 0.356 197 V C 1.794 178.020 176.094 0.219 0.000 1.364 197 V CA 1.043 63.432 62.300 0.150 0.000 1.229 197 V CB 0.143 32.119 31.823 0.254 0.000 1.227 197 V HN 0.779 nan 8.190 nan 0.000 0.493 198 G N 0.249 109.118 108.800 0.115 0.000 2.509 198 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 198 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 198 G C 1.065 175.994 174.900 0.049 0.000 1.124 198 G CA 0.859 46.015 45.100 0.093 0.000 0.776 198 G HN 0.616 nan 8.290 nan 0.000 0.547 199 F N 1.435 121.274 119.950 -0.185 0.000 2.087 199 F HA -0.201 4.325 4.527 -0.000 0.000 0.299 199 F C 2.186 177.801 175.800 -0.309 0.000 1.100 199 F CA 1.192 58.987 58.000 -0.341 0.000 1.226 199 F CB -0.394 38.243 39.000 -0.604 0.000 0.983 199 F HN 0.220 nan 8.300 nan 0.000 0.479 200 Y N 0.750 120.987 120.300 -0.105 0.000 2.556 200 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 200 Y C 2.768 178.619 175.900 -0.081 0.000 1.149 200 Y CA 1.015 59.042 58.100 -0.122 0.000 1.329 200 Y CB -1.428 37.123 38.460 0.151 0.000 0.975 200 Y HN 0.274 nan 8.280 nan 0.000 0.561 201 S N -0.944 114.762 115.700 0.009 0.000 2.607 201 S HA 0.054 4.524 4.470 -0.000 0.000 0.224 201 S C 2.065 176.625 174.600 -0.067 0.000 0.969 201 S CA 0.329 58.552 58.200 0.038 0.000 0.927 201 S CB -0.356 62.888 63.200 0.073 0.000 0.772 201 S HN 0.334 nan 8.310 nan 0.000 0.533 202 A N 0.843 123.493 122.820 -0.284 0.000 2.067 202 A HA 0.214 4.534 4.320 -0.000 0.000 0.219 202 A C 1.471 178.795 177.584 -0.434 0.000 1.158 202 A CA 0.657 52.450 52.037 -0.407 0.000 0.661 202 A CB -0.886 17.755 19.000 -0.598 0.000 0.801 202 A HN 0.554 nan 8.150 nan 0.000 0.452 203 F N -0.284 119.561 119.950 -0.175 0.000 2.699 203 F HA 0.092 4.619 4.527 -0.000 0.000 0.298 203 F C 1.732 177.467 175.800 -0.108 0.000 1.154 203 F CA 0.271 58.202 58.000 -0.114 0.000 1.457 203 F CB -0.391 38.574 39.000 -0.058 0.000 1.106 203 F HN 0.127 nan 8.300 nan 0.000 0.585 204 L N -0.524 120.705 121.223 0.011 0.000 2.156 204 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 204 L C 1.920 178.739 176.870 -0.086 0.000 1.095 204 L CA 0.985 55.817 54.840 -0.012 0.000 0.770 204 L CB -0.221 41.835 42.059 -0.005 0.000 0.914 204 L HN 0.152 nan 8.230 nan 0.000 0.439 205 V N -5.287 114.475 119.914 -0.253 0.000 3.432 205 V HA 0.549 4.668 4.120 -0.000 0.000 0.298 205 V C 0.385 176.339 176.094 -0.233 0.000 1.464 205 V CA -0.102 62.020 62.300 -0.297 0.000 1.046 205 V CB 0.122 31.531 31.823 -0.690 0.000 0.887 205 V HN 0.085 nan 8.190 nan 0.000 0.441 206 A N -0.150 122.566 122.820 -0.173 0.000 2.371 206 A HA 0.709 5.029 4.320 -0.000 0.000 0.311 206 A C 0.245 177.869 177.584 0.066 0.000 1.068 206 A CA -0.198 51.783 52.037 -0.094 0.000 0.744 206 A CB 1.464 20.349 19.000 -0.192 0.000 1.239 206 A HN 0.115 nan 8.150 nan 0.000 0.435 207 D N 0.436 120.877 120.400 0.067 0.000 2.234 207 D HA 0.061 4.701 4.640 -0.000 0.000 0.205 207 D C 0.276 176.682 176.300 0.177 0.000 0.962 207 D CA 1.443 55.510 54.000 0.112 0.000 0.855 207 D CB 0.378 41.217 40.800 0.066 0.000 0.951 207 D HN 0.546 nan 8.370 nan 0.000 0.500 208 K N -0.205 120.284 120.400 0.149 0.000 2.498 208 K HA 0.451 4.771 4.320 -0.000 0.000 0.254 208 K C -1.716 174.955 176.600 0.118 0.000 0.933 208 K CA -0.545 55.854 56.287 0.187 0.000 0.806 208 K CB 2.845 35.421 32.500 0.126 0.000 1.301 208 K HN -0.345 nan 8.250 nan 0.000 0.432 209 V N 5.074 125.092 119.914 0.172 0.000 2.531 209 V HA 0.524 4.644 4.120 -0.000 0.000 0.301 209 V C -0.671 175.617 176.094 0.323 0.000 1.034 209 V CA -0.729 61.632 62.300 0.102 0.000 0.865 209 V CB 1.558 33.277 31.823 -0.174 0.000 0.995 209 V HN 0.632 nan 8.190 nan 0.000 0.424 210 I N 4.715 125.438 120.570 0.255 0.000 2.433 210 I HA 0.568 4.738 4.170 -0.000 0.000 0.292 210 I C -0.744 175.549 176.117 0.293 0.000 1.001 210 I CA -0.908 60.579 61.300 0.313 0.000 1.119 210 I CB 2.197 40.316 38.000 0.198 0.000 1.289 210 I HN 0.251 nan 8.210 nan 0.000 0.438 211 V N 4.650 124.775 119.914 0.351 0.000 2.349 211 V HA 0.323 4.443 4.120 -0.000 0.000 0.284 211 V C -0.105 176.071 176.094 0.136 0.000 1.014 211 V CA -0.447 61.946 62.300 0.154 0.000 0.826 211 V CB 1.469 33.240 31.823 -0.087 0.000 1.009 211 V HN 0.749 nan 8.190 nan 0.000 0.431 212 T N 3.435 118.048 114.554 0.098 0.000 2.799 212 T HA 0.586 4.936 4.350 -0.000 0.000 0.286 212 T C -0.083 174.639 174.700 0.038 0.000 0.973 212 T CA -0.270 61.881 62.100 0.084 0.000 1.035 212 T CB 1.432 70.344 68.868 0.074 0.000 0.932 212 T HN 0.609 nan 8.240 nan 0.000 0.469 213 S N 1.758 117.486 115.700 0.046 0.000 2.536 213 S HA 0.639 5.109 4.470 -0.000 0.000 0.271 213 S C -1.577 173.056 174.600 0.054 0.000 1.134 213 S CA -0.871 57.339 58.200 0.018 0.000 0.897 213 S CB 1.293 64.476 63.200 -0.029 0.000 1.094 213 S HN 0.586 nan 8.310 nan 0.000 0.473 214 K N 2.984 123.405 120.400 0.035 0.000 2.535 214 K HA 0.405 4.725 4.320 -0.000 0.000 0.253 214 K C -1.309 175.322 176.600 0.051 0.000 0.953 214 K CA -0.530 55.789 56.287 0.053 0.000 0.863 214 K CB 0.609 33.120 32.500 0.017 0.000 1.111 214 K HN 0.758 nan 8.250 nan 0.000 0.431 215 H N 3.469 122.532 119.070 -0.012 0.000 2.479 215 H HA 0.313 4.869 4.556 -0.000 0.000 0.335 215 H C 0.161 175.478 175.328 -0.019 0.000 1.142 215 H CA -0.271 55.759 56.048 -0.031 0.000 1.234 215 H CB 1.532 31.268 29.762 -0.043 0.000 1.503 215 H HN 0.652 nan 8.280 nan 0.000 0.510 216 N N 2.309 120.838 118.700 -0.285 0.000 2.192 216 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 216 N C 0.621 176.187 175.510 0.093 0.000 1.013 216 N CA 0.904 53.899 53.050 -0.092 0.000 0.863 216 N CB 0.047 38.430 38.487 -0.173 0.000 0.990 216 N HN 0.563 nan 8.380 nan 0.000 0.430 217 N N 0.805 119.704 118.700 0.332 0.000 2.370 217 N HA 0.004 4.744 4.740 -0.000 0.000 0.198 217 N C -0.534 175.051 175.510 0.126 0.000 1.156 217 N CA 0.382 53.552 53.050 0.199 0.000 0.839 217 N CB 0.375 38.961 38.487 0.166 0.000 0.989 217 N HN 0.278 nan 8.380 nan 0.000 0.468 218 D N -1.377 119.109 120.400 0.143 0.000 2.665 218 D HA 0.133 4.773 4.640 -0.000 0.000 0.287 218 D C -0.662 175.722 176.300 0.139 0.000 1.266 218 D CA -0.350 53.724 54.000 0.123 0.000 0.830 218 D CB 1.036 41.891 40.800 0.092 0.000 1.356 218 D HN 0.026 nan 8.370 nan 0.000 0.437 219 T N -1.440 113.219 114.554 0.174 0.000 2.874 219 T HA 0.394 4.744 4.350 -0.000 0.000 0.281 219 T C 0.410 175.186 174.700 0.127 0.000 0.994 219 T CA -0.627 61.529 62.100 0.094 0.000 1.015 219 T CB 0.866 69.737 68.868 0.005 0.000 1.028 219 T HN 0.351 nan 8.240 nan 0.000 0.523 220 Q N 0.887 120.694 119.800 0.010 0.000 2.311 220 Q HA 0.182 4.522 4.340 -0.000 0.000 0.272 220 Q C -0.965 174.963 176.000 -0.119 0.000 1.012 220 Q CA 0.243 56.059 55.803 0.020 0.000 0.891 220 Q CB 0.181 28.912 28.738 -0.011 0.000 1.201 220 Q HN 0.798 nan 8.270 nan 0.000 0.391 221 H N 1.924 121.016 119.070 0.037 0.000 2.907 221 H HA 0.611 5.167 4.556 -0.000 0.000 0.361 221 H C -0.946 174.427 175.328 0.076 0.000 1.194 221 H CA -0.616 55.467 56.048 0.057 0.000 1.152 221 H CB 1.423 31.220 29.762 0.060 0.000 1.867 221 H HN 0.523 nan 8.280 nan 0.000 0.561 222 I N 0.841 121.552 120.570 0.236 0.000 2.499 222 I HA 0.164 4.334 4.170 -0.000 0.000 0.288 222 I C -1.318 174.974 176.117 0.293 0.000 1.048 222 I CA -0.581 60.849 61.300 0.216 0.000 1.062 222 I CB 1.949 40.040 38.000 0.153 0.000 1.238 222 I HN 0.447 nan 8.210 nan 0.000 0.426 223 W N 7.175 128.521 121.300 0.077 0.000 2.573 223 W HA 0.583 5.243 4.660 -0.000 0.000 0.326 223 W C -0.740 175.853 176.519 0.122 0.000 1.049 223 W CA -0.105 57.286 57.345 0.076 0.000 1.220 223 W CB 1.372 30.808 29.460 -0.040 0.000 1.373 223 W HN 0.525 nan 8.180 nan 0.000 0.507 224 E N 3.610 123.761 120.200 -0.081 0.000 2.356 224 E HA 0.733 5.083 4.350 -0.000 0.000 0.275 224 E C -1.503 174.866 176.600 -0.385 0.000 0.904 224 E CA -0.999 55.366 56.400 -0.058 0.000 0.757 224 E CB 2.095 31.831 29.700 0.060 0.000 1.232 224 E HN 0.227 nan 8.360 nan 0.000 0.442 225 S N 0.543 116.178 115.700 -0.108 0.000 2.543 225 S HA 0.386 4.856 4.470 -0.000 0.000 0.274 225 S C -1.417 173.379 174.600 0.327 0.000 1.149 225 S CA -0.265 57.971 58.200 0.060 0.000 0.866 225 S CB 0.964 64.206 63.200 0.069 0.000 1.111 225 S HN 0.688 nan 8.310 nan 0.000 0.457 226 D N 1.327 121.879 120.400 0.254 0.000 2.431 226 D HA 0.193 4.833 4.640 -0.000 0.000 0.213 226 D C 0.933 177.257 176.300 0.041 0.000 1.130 226 D CA 0.809 54.937 54.000 0.214 0.000 0.834 226 D CB 0.057 40.924 40.800 0.111 0.000 0.985 226 D HN 1.110 nan 8.370 nan 0.000 0.504 227 S N -0.667 115.044 115.700 0.020 0.000 2.319 227 S HA -0.247 4.223 4.470 -0.000 0.000 0.253 227 S C 0.740 175.312 174.600 -0.047 0.000 1.235 227 S CA 0.674 58.664 58.200 -0.349 0.000 1.388 227 S CB -2.403 60.219 63.200 -0.963 0.000 1.723 227 S HN 0.323 nan 8.310 nan 0.000 0.611 228 N N 2.906 121.656 118.700 0.083 0.000 2.336 228 N HA 0.265 5.005 4.740 -0.000 0.000 0.189 228 N C 0.367 175.994 175.510 0.195 0.000 1.113 228 N CA 1.105 54.216 53.050 0.102 0.000 0.858 228 N CB 0.333 38.841 38.487 0.035 0.000 0.970 228 N HN 1.040 nan 8.380 nan 0.000 0.471 229 E N -0.684 119.696 120.200 0.300 0.000 2.373 229 E HA 0.239 4.589 4.350 -0.000 0.000 0.272 229 E C -1.599 175.035 176.600 0.058 0.000 1.231 229 E CA -0.955 55.514 56.400 0.115 0.000 0.906 229 E CB 0.556 30.238 29.700 -0.031 0.000 1.397 229 E HN -0.092 nan 8.360 nan 0.000 0.410 230 F N -0.354 119.419 119.950 -0.295 0.000 2.668 230 F HA 0.859 5.386 4.527 -0.000 0.000 0.309 230 F C -1.331 174.298 175.800 -0.285 0.000 1.117 230 F CA -0.159 57.535 58.000 -0.510 0.000 0.951 230 F CB 1.916 40.283 39.000 -1.054 0.000 1.323 230 F HN 0.795 nan 8.300 nan 0.000 0.451 231 S N 0.922 116.607 115.700 -0.025 0.000 2.564 231 S HA 0.881 5.351 4.470 -0.000 0.000 0.274 231 S C -1.939 172.765 174.600 0.174 0.000 1.124 231 S CA -0.771 57.500 58.200 0.118 0.000 0.869 231 S CB 1.679 64.899 63.200 0.034 0.000 1.105 231 S HN 0.898 nan 8.310 nan 0.000 0.472 232 V N 2.884 122.979 119.914 0.301 0.000 2.531 232 V HA 0.652 4.772 4.120 -0.000 0.000 0.301 232 V C -0.304 175.949 176.094 0.265 0.000 1.034 232 V CA -0.649 61.820 62.300 0.282 0.000 0.865 232 V CB 1.122 33.108 31.823 0.270 0.000 0.995 232 V HN 0.994 nan 8.190 nan 0.000 0.424 233 I N 1.700 122.410 120.570 0.234 0.000 2.828 233 I HA 0.977 5.147 4.170 -0.000 0.000 0.302 233 I C 0.152 176.362 176.117 0.154 0.000 1.101 233 I CA -1.081 60.329 61.300 0.183 0.000 1.031 233 I CB 2.229 40.294 38.000 0.108 0.000 1.231 233 I HN 0.595 nan 8.210 nan 0.000 0.427 234 A N 2.676 125.523 122.820 0.045 0.000 2.477 234 A HA 0.112 4.432 4.320 -0.000 0.000 0.246 234 A C -0.063 177.446 177.584 -0.125 0.000 1.078 234 A CA -0.045 51.861 52.037 -0.218 0.000 0.770 234 A CB 0.020 18.914 19.000 -0.175 0.000 1.011 234 A HN 0.803 nan 8.150 nan 0.000 0.494 235 D N 3.905 124.207 120.400 -0.163 0.000 2.342 235 D HA 0.123 4.763 4.640 -0.000 0.000 0.260 235 D C -1.078 175.188 176.300 -0.057 0.000 1.278 235 D CA -1.506 52.456 54.000 -0.063 0.000 0.910 235 D CB 0.957 41.730 40.800 -0.045 0.000 1.079 235 D HN 0.314 nan 8.370 nan 0.000 0.496 236 P HA -0.128 nan 4.420 nan 0.000 0.223 236 P C 0.769 178.056 177.300 -0.022 0.000 1.144 236 P CA 0.648 63.734 63.100 -0.024 0.000 0.783 236 P CB 0.325 32.019 31.700 -0.009 0.000 0.771 237 R N -0.585 119.903 120.500 -0.021 0.000 2.297 237 R HA 0.270 4.610 4.340 -0.000 0.000 0.197 237 R C 1.396 177.681 176.300 -0.025 0.000 0.943 237 R CA 0.467 56.555 56.100 -0.020 0.000 1.038 237 R CB -0.317 29.973 30.300 -0.016 0.000 0.957 237 R HN 0.213 nan 8.270 nan 0.000 0.484 238 G N 1.760 110.540 108.800 -0.033 0.000 2.642 238 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.231 238 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.231 238 G C -0.719 174.162 174.900 -0.031 0.000 1.338 238 G CA -0.251 44.828 45.100 -0.035 0.000 0.883 238 G HN 0.410 nan 8.290 nan 0.000 0.570 239 N N 0.771 119.456 118.700 -0.025 0.000 2.402 239 N HA 0.405 5.145 4.740 -0.000 0.000 0.259 239 N C 1.469 176.966 175.510 -0.021 0.000 1.167 239 N CA 1.046 54.084 53.050 -0.020 0.000 0.949 239 N CB 0.565 39.042 38.487 -0.015 0.000 1.212 239 N HN 0.978 nan 8.380 nan 0.000 0.493 240 T N 0.202 114.743 114.554 -0.023 0.000 2.969 240 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 240 T C 1.580 176.261 174.700 -0.031 0.000 1.021 240 T CA -0.021 62.062 62.100 -0.028 0.000 1.003 240 T CB -0.119 68.730 68.868 -0.031 0.000 1.040 240 T HN 0.322 nan 8.240 nan 0.000 0.492 241 L N 0.753 121.959 121.223 -0.028 0.000 2.209 241 L HA 0.337 4.677 4.340 -0.000 0.000 0.207 241 L C 2.521 179.368 176.870 -0.038 0.000 1.094 241 L CA 0.998 55.817 54.840 -0.034 0.000 0.790 241 L CB -0.748 41.294 42.059 -0.028 0.000 0.932 241 L HN 0.616 nan 8.230 nan 0.000 0.447 242 G N 0.364 109.145 108.800 -0.032 0.000 3.909 242 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 242 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 242 G C 0.541 175.414 174.900 -0.044 0.000 1.404 242 G CA 0.362 45.440 45.100 -0.036 0.000 0.905 242 G HN 0.347 nan 8.290 nan 0.000 0.589 243 R N -0.005 120.461 120.500 -0.056 0.000 2.633 243 R HA 0.552 4.892 4.340 -0.000 0.000 0.255 243 R C -0.006 176.246 176.300 -0.080 0.000 1.106 243 R CA 0.693 56.749 56.100 -0.074 0.000 0.959 243 R CB 0.851 31.091 30.300 -0.099 0.000 1.259 243 R HN 2.244 nan 8.270 nan 0.000 0.453 244 G N 0.879 109.632 108.800 -0.078 0.000 2.293 244 G HA2 0.060 4.020 3.960 -0.000 0.000 0.282 244 G HA3 0.060 4.020 3.960 -0.000 0.000 0.282 244 G C -1.540 173.322 174.900 -0.063 0.000 1.299 244 G CA -0.422 44.627 45.100 -0.084 0.000 1.018 244 G HN 0.578 nan 8.290 nan 0.000 0.478 245 T N 0.299 114.813 114.554 -0.068 0.000 2.952 245 T HA 0.692 5.042 4.350 -0.000 0.000 0.305 245 T C -0.821 173.860 174.700 -0.031 0.000 1.064 245 T CA -0.214 61.852 62.100 -0.056 0.000 1.008 245 T CB 1.975 70.788 68.868 -0.092 0.000 1.078 245 T HN 0.738 nan 8.240 nan 0.000 0.459 246 T N 3.669 118.224 114.554 0.002 0.000 2.792 246 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 246 T C -0.310 174.433 174.700 0.072 0.000 0.990 246 T CA -0.637 61.492 62.100 0.047 0.000 0.960 246 T CB 0.471 69.381 68.868 0.070 0.000 0.939 246 T HN 0.361 nan 8.240 nan 0.000 0.439 247 I N 3.861 124.481 120.570 0.084 0.000 2.312 247 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 247 I C 0.395 176.578 176.117 0.110 0.000 1.008 247 I CA -0.403 60.952 61.300 0.091 0.000 1.226 247 I CB 1.060 39.105 38.000 0.075 0.000 1.371 247 I HN 0.539 nan 8.210 nan 0.000 0.468 248 T N 7.706 122.322 114.554 0.104 0.000 2.779 248 T HA 0.604 4.954 4.350 -0.000 0.000 0.280 248 T C 0.015 174.698 174.700 -0.028 0.000 0.987 248 T CA -0.468 61.642 62.100 0.017 0.000 0.966 248 T CB 1.380 70.296 68.868 0.080 0.000 0.933 248 T HN 0.261 nan 8.240 nan 0.000 0.442 249 L N 3.096 124.261 121.223 -0.096 0.000 2.313 249 L HA 0.560 4.899 4.340 -0.000 0.000 0.283 249 L C -0.222 176.597 176.870 -0.085 0.000 1.013 249 L CA -1.254 53.532 54.840 -0.091 0.000 0.816 249 L CB 1.676 43.664 42.059 -0.117 0.000 1.236 249 L HN 0.333 nan 8.230 nan 0.000 0.419 250 V N 5.019 124.906 119.914 -0.044 0.000 2.299 250 V HA 0.177 4.297 4.120 -0.000 0.000 0.255 250 V C 0.594 176.675 176.094 -0.021 0.000 1.100 250 V CA -0.377 61.912 62.300 -0.019 0.000 0.938 250 V CB 0.401 32.234 31.823 0.017 0.000 1.139 250 V HN 0.528 nan 8.190 nan 0.000 0.490 251 L N 4.651 125.859 121.223 -0.025 0.000 2.540 251 L HA 0.128 4.468 4.340 -0.000 0.000 0.276 251 L C 0.951 177.825 176.870 0.007 0.000 1.212 251 L CA 0.204 55.034 54.840 -0.017 0.000 0.893 251 L CB 0.039 42.113 42.059 0.026 0.000 1.138 251 L HN 0.533 nan 8.230 nan 0.000 0.491 252 K N 1.966 122.368 120.400 0.004 0.000 2.380 252 K HA 0.040 4.360 4.320 -0.000 0.000 0.267 252 K C 1.411 178.028 176.600 0.029 0.000 0.990 252 K CA 0.464 56.762 56.287 0.019 0.000 0.946 252 K CB 0.544 33.055 32.500 0.018 0.000 0.937 252 K HN 0.695 nan 8.250 nan 0.000 0.491 253 E N 2.567 122.783 120.200 0.026 0.000 2.114 253 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 253 E C 1.474 178.090 176.600 0.025 0.000 1.008 253 E CA 2.041 58.456 56.400 0.025 0.000 0.810 253 E CB -0.706 29.006 29.700 0.021 0.000 0.739 253 E HN 0.790 nan 8.360 nan 0.000 0.456 254 E N -0.385 119.831 120.200 0.027 0.000 2.502 254 E HA 0.325 4.675 4.350 -0.000 0.000 0.194 254 E C 1.607 178.227 176.600 0.034 0.000 1.062 254 E CA 0.776 57.190 56.400 0.024 0.000 0.867 254 E CB 0.271 29.986 29.700 0.025 0.000 0.888 254 E HN 0.489 nan 8.360 nan 0.000 0.510 255 A N 1.481 124.338 122.820 0.062 0.000 2.387 255 A HA 0.110 4.430 4.320 -0.000 0.000 0.234 255 A C 2.038 179.699 177.584 0.129 0.000 1.253 255 A CA 0.414 52.537 52.037 0.143 0.000 0.894 255 A CB -0.236 18.861 19.000 0.162 0.000 0.963 255 A HN 0.303 nan 8.150 nan 0.000 0.508 256 S N 0.276 116.006 115.700 0.051 0.000 2.440 256 S HA -0.241 4.229 4.470 -0.000 0.000 0.240 256 S C 1.509 176.114 174.600 0.009 0.000 1.014 256 S CA 1.413 59.639 58.200 0.043 0.000 0.980 256 S CB -0.387 62.828 63.200 0.026 0.000 0.775 256 S HN 0.557 nan 8.310 nan 0.000 0.499 257 D N 1.021 121.360 120.400 -0.103 0.000 2.218 257 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 257 D C 0.826 177.024 176.300 -0.170 0.000 0.976 257 D CA 0.852 54.740 54.000 -0.188 0.000 0.853 257 D CB -0.301 40.300 40.800 -0.332 0.000 0.939 257 D HN 0.675 nan 8.370 nan 0.000 0.481 258 Y N -0.078 120.287 120.300 0.108 0.000 2.519 258 Y HA 0.090 4.640 4.550 -0.000 0.000 0.311 258 Y C 1.840 177.824 175.900 0.141 0.000 1.207 258 Y CA -0.049 58.144 58.100 0.155 0.000 1.289 258 Y CB 0.082 38.676 38.460 0.224 0.000 1.059 258 Y HN -0.038 nan 8.280 nan 0.000 0.507 259 L N -0.502 120.839 121.223 0.197 0.000 2.616 259 L HA 0.108 4.448 4.340 -0.000 0.000 0.229 259 L C 0.318 177.282 176.870 0.157 0.000 1.110 259 L CA 0.026 54.969 54.840 0.172 0.000 0.884 259 L CB 0.172 42.308 42.059 0.128 0.000 1.115 259 L HN 0.034 nan 8.230 nan 0.000 0.481 260 E N 1.080 121.357 120.200 0.128 0.000 2.289 260 E HA 0.103 4.453 4.350 -0.000 0.000 0.278 260 E C 0.994 177.670 176.600 0.126 0.000 1.032 260 E CA -0.180 56.284 56.400 0.107 0.000 0.854 260 E CB 2.054 31.789 29.700 0.059 0.000 1.046 260 E HN 0.176 nan 8.360 nan 0.000 0.409 261 L N 2.133 123.430 121.223 0.124 0.000 2.012 261 L HA -0.311 4.029 4.340 -0.000 0.000 0.210 261 L C 2.350 179.266 176.870 0.078 0.000 1.073 261 L CA 2.279 57.187 54.840 0.114 0.000 0.748 261 L CB -0.837 41.261 42.059 0.065 0.000 0.891 261 L HN 0.726 nan 8.230 nan 0.000 0.431 262 D N -0.867 119.562 120.400 0.048 0.000 2.106 262 D HA -0.248 4.392 4.640 -0.000 0.000 0.191 262 D C 2.007 178.335 176.300 0.047 0.000 0.997 262 D CA 2.373 56.391 54.000 0.030 0.000 0.834 262 D CB -1.002 39.807 40.800 0.015 0.000 0.956 262 D HN 0.378 nan 8.370 nan 0.000 0.448 263 T N 0.040 114.632 114.554 0.062 0.000 2.674 263 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 263 T C 2.131 176.912 174.700 0.135 0.000 1.039 263 T CA 1.120 63.270 62.100 0.083 0.000 1.150 263 T CB -0.165 68.742 68.868 0.066 0.000 0.864 263 T HN 0.381 nan 8.240 nan 0.000 0.427 264 I N 1.290 121.960 120.570 0.168 0.000 2.252 264 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 264 I C 2.337 178.532 176.117 0.131 0.000 1.102 264 I CA 1.401 62.813 61.300 0.187 0.000 1.385 264 I CB -0.880 37.249 38.000 0.215 0.000 1.064 264 I HN 0.300 nan 8.210 nan 0.000 0.414 265 K N 0.439 120.903 120.400 0.107 0.000 2.063 265 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 265 K C 1.994 178.617 176.600 0.039 0.000 1.048 265 K CA 1.350 57.681 56.287 0.074 0.000 0.928 265 K CB -0.237 32.294 32.500 0.051 0.000 0.713 265 K HN 0.317 nan 8.250 nan 0.000 0.442 266 N N 1.415 120.134 118.700 0.033 0.000 2.039 266 N HA -0.156 4.584 4.740 -0.000 0.000 0.193 266 N C 1.875 177.366 175.510 -0.032 0.000 1.044 266 N CA 1.303 54.352 53.050 -0.002 0.000 0.847 266 N CB -0.121 38.370 38.487 0.008 0.000 1.030 266 N HN 0.109 nan 8.380 nan 0.000 0.422 267 L N 0.657 121.889 121.223 0.015 0.000 2.046 267 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 267 L C 2.543 179.403 176.870 -0.017 0.000 1.077 267 L CA 0.809 55.642 54.840 -0.011 0.000 0.747 267 L CB -0.500 41.657 42.059 0.164 0.000 0.896 267 L HN 0.014 nan 8.230 nan 0.000 0.432 268 V N 0.522 120.466 119.914 0.050 0.000 2.343 268 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 268 V C 3.109 179.199 176.094 -0.008 0.000 1.051 268 V CA 2.447 64.782 62.300 0.058 0.000 1.036 268 V CB -1.033 30.833 31.823 0.072 0.000 0.654 268 V HN 0.563 nan 8.190 nan 0.000 0.451 269 K N 0.282 120.655 120.400 -0.044 0.000 2.209 269 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 269 K C 2.140 178.654 176.600 -0.144 0.000 1.048 269 K CA 2.002 58.239 56.287 -0.083 0.000 0.940 269 K CB -0.509 31.947 32.500 -0.073 0.000 0.729 269 K HN 0.606 nan 8.250 nan 0.000 0.451 270 K N -1.199 119.072 120.400 -0.215 0.000 2.076 270 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 270 K C 1.497 177.920 176.600 -0.296 0.000 1.051 270 K CA 1.102 57.189 56.287 -0.332 0.000 0.949 270 K CB -0.074 32.097 32.500 -0.548 0.000 0.726 270 K HN 0.567 nan 8.250 nan 0.000 0.443 271 Y N 0.049 120.332 120.300 -0.027 0.000 2.471 271 Y HA 0.121 4.671 4.550 -0.000 0.000 0.286 271 Y C 1.399 177.286 175.900 -0.020 0.000 1.188 271 Y CA -0.281 57.812 58.100 -0.012 0.000 1.286 271 Y CB 0.800 39.240 38.460 -0.034 0.000 1.072 271 Y HN 0.041 nan 8.280 nan 0.000 0.517 272 S N -1.222 114.501 115.700 0.038 0.000 2.578 272 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 272 S C 2.183 176.710 174.600 -0.123 0.000 1.022 272 S CA 0.565 58.757 58.200 -0.013 0.000 0.967 272 S CB 0.212 63.394 63.200 -0.030 0.000 0.914 272 S HN 0.584 nan 8.310 nan 0.000 0.515 273 Q N 0.770 120.417 119.800 -0.256 0.000 2.217 273 Q HA -0.106 4.234 4.340 -0.000 0.000 0.209 273 Q C 1.124 176.681 176.000 -0.739 0.000 0.988 273 Q CA 1.864 57.319 55.803 -0.581 0.000 0.878 273 Q CB -1.081 27.129 28.738 -0.881 0.000 0.909 273 Q HN 0.691 nan 8.270 nan 0.000 0.424 274 F N -0.845 119.100 119.950 -0.008 0.000 2.698 274 F HA 0.367 4.894 4.527 -0.000 0.000 0.304 274 F C 0.019 175.804 175.800 -0.024 0.000 1.108 274 F CA -1.327 56.662 58.000 -0.017 0.000 1.263 274 F CB 0.866 39.862 39.000 -0.006 0.000 1.013 274 F HN 0.069 nan 8.300 nan 0.000 0.532 275 I N 1.488 122.099 120.570 0.068 0.000 2.352 275 I HA 0.082 4.252 4.170 -0.000 0.000 0.290 275 I C 1.052 177.147 176.117 -0.037 0.000 1.036 275 I CA 0.012 61.343 61.300 0.051 0.000 1.336 275 I CB 0.611 38.650 38.000 0.065 0.000 1.407 275 I HN 0.169 nan 8.210 nan 0.000 0.497 276 N N 5.041 123.662 118.700 -0.132 0.000 2.519 276 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 276 N C -0.047 175.135 175.510 -0.548 0.000 1.062 276 N CA 0.948 53.779 53.050 -0.366 0.000 0.910 276 N CB 0.030 38.195 38.487 -0.538 0.000 0.958 276 N HN 0.353 nan 8.380 nan 0.000 0.445 277 F N 1.024 120.948 119.950 -0.044 0.000 2.470 277 F HA 0.406 4.933 4.527 -0.000 0.000 0.329 277 F C -1.838 173.895 175.800 -0.112 0.000 1.072 277 F CA -2.717 55.245 58.000 -0.064 0.000 0.989 277 F CB 1.139 40.105 39.000 -0.057 0.000 1.193 277 F HN -0.199 nan 8.300 nan 0.000 0.481 278 P HA 0.244 nan 4.420 nan 0.000 0.276 278 P C -0.726 176.377 177.300 -0.327 0.000 1.235 278 P CA 0.260 63.238 63.100 -0.204 0.000 0.772 278 P CB 1.028 32.589 31.700 -0.232 0.000 0.871 279 I N 4.242 124.577 120.570 -0.393 0.000 2.378 279 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 279 I C -0.210 175.677 176.117 -0.383 0.000 0.992 279 I CA -0.894 60.235 61.300 -0.285 0.000 1.154 279 I CB 1.018 38.958 38.000 -0.100 0.000 1.315 279 I HN 0.281 nan 8.210 nan 0.000 0.448 280 Y N 4.708 125.021 120.300 0.022 0.000 2.446 280 Y HA 0.602 5.152 4.550 -0.000 0.000 0.338 280 Y C -0.071 176.023 175.900 0.323 0.000 1.055 280 Y CA -0.983 57.203 58.100 0.144 0.000 1.101 280 Y CB 1.983 40.466 38.460 0.039 0.000 1.221 280 Y HN 0.130 nan 8.280 nan 0.000 0.460 281 V N 2.120 122.407 119.914 0.621 0.000 2.444 281 V HA 0.111 4.231 4.120 -0.000 0.000 0.294 281 V C -0.807 175.679 176.094 0.654 0.000 1.022 281 V CA -1.249 61.394 62.300 0.571 0.000 0.850 281 V CB 1.568 33.587 31.823 0.326 0.000 0.992 281 V HN 0.843 nan 8.190 nan 0.000 0.426 282 W N 6.358 127.897 121.300 0.399 0.000 2.655 282 W HA 0.377 5.037 4.660 -0.000 0.000 0.333 282 W C 0.181 176.817 176.519 0.195 0.000 1.382 282 W CA 0.323 57.645 57.345 -0.039 0.000 1.398 282 W CB 0.937 30.201 29.460 -0.326 0.000 1.481 282 W HN 0.757 nan 8.180 nan 0.000 0.526 283 S N 3.299 118.885 115.700 -0.191 0.000 2.704 283 S HA 0.666 5.136 4.470 -0.000 0.000 0.296 283 S C -0.448 173.690 174.600 -0.770 0.000 1.138 283 S CA -0.866 57.155 58.200 -0.298 0.000 0.875 283 S CB 1.660 64.767 63.200 -0.156 0.000 1.151 283 S HN 0.421 nan 8.310 nan 0.000 0.500 284 S N -0.563 114.494 115.700 -1.072 0.000 2.593 284 S HA 0.935 5.405 4.470 -0.000 0.000 0.297 284 S C -0.345 173.880 174.600 -0.626 0.000 1.112 284 S CA -0.570 56.895 58.200 -1.225 0.000 1.043 284 S CB 1.015 63.189 63.200 -1.711 0.000 1.054 284 S HN 1.390 nan 8.310 nan 0.000 0.516 285 K N 0.716 120.819 120.400 -0.495 0.000 2.508 285 K HA 0.785 5.105 4.320 -0.000 0.000 0.260 285 K C -0.238 176.221 176.600 -0.236 0.000 0.949 285 K CA -0.905 55.205 56.287 -0.295 0.000 0.834 285 K CB 1.094 33.458 32.500 -0.226 0.000 1.365 285 K HN 0.782 nan 8.250 nan 0.000 0.437 329 T N 1.660 116.189 114.554 -0.041 0.000 2.772 329 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 329 T C -0.659 173.996 174.700 -0.075 0.000 0.994 329 T CA -0.470 61.575 62.100 -0.093 0.000 0.951 329 T CB 0.777 69.606 68.868 -0.064 0.000 0.933 329 T HN 0.665 nan 8.240 nan 0.000 0.447 330 V N 3.117 122.924 119.914 -0.177 0.000 2.715 330 V HA 0.593 4.713 4.120 -0.000 0.000 0.310 330 V C -1.017 174.873 176.094 -0.339 0.000 1.054 330 V CA -1.206 61.019 62.300 -0.125 0.000 0.928 330 V CB 1.964 33.725 31.823 -0.102 0.000 1.007 330 V HN 0.831 nan 8.190 nan 0.000 0.437 331 W N 1.641 122.742 121.300 -0.332 0.000 2.551 331 W HA 0.735 5.395 4.660 -0.000 0.000 0.330 331 W C -0.206 175.709 176.519 -1.007 0.000 1.063 331 W CA -0.002 56.927 57.345 -0.694 0.000 1.222 331 W CB 1.542 30.581 29.460 -0.701 0.000 1.349 331 W HN 0.684 nan 8.180 nan 0.000 0.536 332 D N 0.239 119.968 120.400 -1.120 0.000 2.742 332 D HA 0.217 4.857 4.640 -0.000 0.000 0.262 332 D C -1.847 174.093 176.300 -0.601 0.000 1.240 332 D CA -0.898 52.543 54.000 -0.933 0.000 0.752 332 D CB 0.784 41.379 40.800 -0.341 0.000 1.290 332 D HN 0.293 nan 8.370 nan 0.000 0.420 333 W N 1.654 122.939 121.300 -0.025 0.000 2.381 333 W HA 0.264 4.924 4.660 -0.000 0.000 0.321 333 W C 0.637 177.214 176.519 0.096 0.000 1.407 333 W CA -0.176 57.239 57.345 0.116 0.000 1.274 333 W CB 0.491 29.920 29.460 -0.052 0.000 1.310 333 W HN 0.184 nan 8.180 nan 0.000 0.551 334 E N 3.935 124.414 120.200 0.464 0.000 2.145 334 E HA 0.224 4.574 4.350 -0.000 0.000 0.270 334 E C -1.205 175.652 176.600 0.429 0.000 0.906 334 E CA -1.185 55.410 56.400 0.325 0.000 0.761 334 E CB 1.114 30.904 29.700 0.150 0.000 1.116 334 E HN 0.348 nan 8.360 nan 0.000 0.408 335 L N 5.286 126.731 121.223 0.370 0.000 2.410 335 L HA 0.086 4.426 4.340 -0.000 0.000 0.273 335 L C 0.414 177.297 176.870 0.023 0.000 1.144 335 L CA 0.433 55.342 54.840 0.116 0.000 0.863 335 L CB 0.740 42.849 42.059 0.082 0.000 1.140 335 L HN 0.787 nan 8.230 nan 0.000 0.463 336 M N 3.179 122.748 119.600 -0.052 0.000 2.367 336 M HA 0.211 4.691 4.480 -0.000 0.000 0.256 336 M C -0.003 176.249 176.300 -0.081 0.000 1.091 336 M CA 0.239 55.517 55.300 -0.037 0.000 1.049 336 M CB -1.044 31.552 32.600 -0.007 0.000 1.406 336 M HN 0.786 nan 8.290 nan 0.000 0.498 337 N N 0.000 118.628 118.700 -0.120 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.972 53.050 -0.129 0.000 0.885 337 N CB 0.000 38.407 38.487 -0.134 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667