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 1ysz_1_A DATA FIRST_RESID 74 DATA SEQUENCE EKFAFQAEVN RMMKLIINSL YKNKEIFLRE LISNASDALD KIRLISLTDE DATA SEQUENCE NALAGNEELT VKIKCDKEKN LLHVTDTGVG MTREELVKNL GTIXXXGTSE DATA SEQUENCE FLNKMTEAQE 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 0.000 176.547 176.600 -0.088 0.000 1.382 74 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 74 E CB 0.000 29.703 29.700 0.006 0.000 0.812 75 K N 1.118 121.296 120.400 -0.369 0.000 2.235 75 K HA 0.547 4.867 4.320 0.001 0.000 0.266 75 K C -1.089 175.078 176.600 -0.723 0.000 0.980 75 K CA -0.252 55.813 56.287 -0.369 0.000 0.849 75 K CB 1.217 33.564 32.500 -0.255 0.000 1.098 75 K HN -0.192 nan 8.250 nan 0.000 0.445 76 F N 0.548 120.094 119.950 -0.673 0.000 2.611 76 F HA 0.597 5.124 4.527 0.001 0.000 0.324 76 F C 0.182 175.475 175.800 -0.845 0.000 1.061 76 F CA -1.092 56.409 58.000 -0.832 0.000 0.954 76 F CB 1.506 39.751 39.000 -1.259 0.000 1.301 76 F HN 0.427 nan 8.300 nan 0.000 0.482 77 A N 0.891 123.532 122.820 -0.298 0.000 2.325 77 A HA 0.747 5.068 4.320 0.001 0.000 0.333 77 A C -1.212 176.371 177.584 -0.001 0.000 1.155 77 A CA -0.496 51.464 52.037 -0.128 0.000 0.814 77 A CB 0.354 19.345 19.000 -0.015 0.000 1.206 77 A HN 0.554 nan 8.150 nan 0.000 0.482 78 F N 0.600 120.674 119.950 0.206 0.000 2.410 78 F HA 0.247 4.775 4.527 0.001 0.000 0.334 78 F C 1.270 177.185 175.800 0.192 0.000 1.134 78 F CA 0.579 58.768 58.000 0.314 0.000 1.227 78 F CB 0.915 40.070 39.000 0.258 0.000 1.194 78 F HN 0.664 nan 8.300 nan 0.000 0.571 79 Q N 1.892 121.934 119.800 0.404 0.000 2.337 79 Q HA 0.198 4.539 4.340 0.001 0.000 0.270 79 Q C 1.022 177.146 176.000 0.206 0.000 1.002 79 Q CA 0.103 56.057 55.803 0.252 0.000 0.888 79 Q CB 1.356 30.232 28.738 0.230 0.000 1.222 79 Q HN 0.925 nan 8.270 nan 0.000 0.400 80 A N 4.200 127.105 122.820 0.142 0.000 1.915 80 A HA -0.322 3.998 4.320 0.001 0.000 0.220 80 A C 1.594 179.229 177.584 0.085 0.000 1.198 80 A CA 2.330 54.426 52.037 0.099 0.000 0.647 80 A CB -0.578 18.467 19.000 0.074 0.000 0.825 80 A HN 0.930 nan 8.150 nan 0.000 0.456 81 E N -0.564 119.696 120.200 0.101 0.000 2.153 81 E HA -0.086 4.264 4.350 0.001 0.000 0.194 81 E C 1.902 178.557 176.600 0.091 0.000 0.988 81 E CA 1.120 57.579 56.400 0.099 0.000 0.811 81 E CB -0.442 29.334 29.700 0.126 0.000 0.746 81 E HN 0.403 nan 8.360 nan 0.000 0.466 82 V N 1.593 121.572 119.914 0.108 0.000 2.427 82 V HA -0.223 3.898 4.120 0.001 0.000 0.248 82 V C 1.720 177.718 176.094 -0.160 0.000 1.051 82 V CA 1.531 63.842 62.300 0.019 0.000 1.048 82 V CB -0.460 31.473 31.823 0.185 0.000 0.666 82 V HN 0.304 nan 8.190 nan 0.000 0.456 83 N N 0.472 119.126 118.700 -0.076 0.000 2.142 83 N HA -0.116 4.625 4.740 0.001 0.000 0.186 83 N C 2.003 177.441 175.510 -0.119 0.000 1.023 83 N CA 1.290 54.255 53.050 -0.142 0.000 0.852 83 N CB -0.271 38.187 38.487 -0.048 0.000 0.998 83 N HN 0.498 nan 8.380 nan 0.000 0.424 84 R N 0.489 120.959 120.500 -0.050 0.000 2.075 84 R HA 0.012 4.353 4.340 0.001 0.000 0.232 84 R C 2.294 178.575 176.300 -0.032 0.000 1.126 84 R CA 0.916 56.996 56.100 -0.032 0.000 0.963 84 R CB -0.307 29.993 30.300 -0.000 0.000 0.858 84 R HN 0.238 nan 8.270 nan 0.000 0.435 85 M N 0.394 119.988 119.600 -0.010 0.000 2.117 85 M HA -0.173 4.308 4.480 0.001 0.000 0.262 85 M C 2.190 178.483 176.300 -0.012 0.000 1.065 85 M CA 1.646 56.977 55.300 0.052 0.000 1.114 85 M CB 0.049 32.746 32.600 0.162 0.000 1.361 85 M HN 0.170 nan 8.290 nan 0.000 0.408 86 M N -0.220 119.264 119.600 -0.194 0.000 2.108 86 M HA -0.259 4.222 4.480 0.001 0.000 0.261 86 M C 1.948 178.189 176.300 -0.097 0.000 1.066 86 M CA 1.774 56.942 55.300 -0.219 0.000 1.107 86 M CB -0.408 31.925 32.600 -0.446 0.000 1.356 86 M HN 0.218 nan 8.290 nan 0.000 0.406 87 K N 0.347 120.684 120.400 -0.105 0.000 2.025 87 K HA -0.088 4.233 4.320 0.001 0.000 0.207 87 K C 1.922 178.505 176.600 -0.029 0.000 1.049 87 K CA 1.094 57.340 56.287 -0.069 0.000 0.933 87 K CB -0.268 32.190 32.500 -0.070 0.000 0.714 87 K HN 0.273 nan 8.250 nan 0.000 0.438 88 L N 1.106 122.317 121.223 -0.020 0.000 1.956 88 L HA -0.261 4.079 4.340 0.001 0.000 0.216 88 L C 2.427 179.307 176.870 0.016 0.000 1.073 88 L CA 1.470 56.301 54.840 -0.015 0.000 0.762 88 L CB -0.474 41.566 42.059 -0.031 0.000 0.889 88 L HN 0.188 nan 8.230 nan 0.000 0.433 89 I N -0.224 120.386 120.570 0.067 0.000 2.145 89 I HA -0.395 3.775 4.170 0.001 0.000 0.244 89 I C 2.400 178.568 176.117 0.084 0.000 1.075 89 I CA 1.785 63.152 61.300 0.112 0.000 1.332 89 I CB -0.338 37.782 38.000 0.200 0.000 1.033 89 I HN 0.263 nan 8.210 nan 0.000 0.410 90 I N 0.436 121.045 120.570 0.064 0.000 2.252 90 I HA -0.266 3.905 4.170 0.001 0.000 0.245 90 I C 2.214 178.351 176.117 0.034 0.000 1.102 90 I CA 1.201 62.533 61.300 0.053 0.000 1.385 90 I CB -0.593 37.423 38.000 0.028 0.000 1.064 90 I HN 0.321 nan 8.210 nan 0.000 0.414 91 N N 0.846 119.556 118.700 0.016 0.000 2.142 91 N HA -0.143 4.598 4.740 0.001 0.000 0.186 91 N C 2.098 177.616 175.510 0.014 0.000 1.023 91 N CA 1.947 55.002 53.050 0.008 0.000 0.852 91 N CB -0.380 38.103 38.487 -0.007 0.000 0.998 91 N HN 0.409 nan 8.380 nan 0.000 0.424 92 S N 0.616 116.325 115.700 0.015 0.000 2.357 92 S HA 0.000 4.471 4.470 0.001 0.000 0.221 92 S C 1.650 176.270 174.600 0.034 0.000 1.031 92 S CA 0.549 58.758 58.200 0.015 0.000 0.982 92 S CB -0.410 62.792 63.200 0.004 0.000 0.853 92 S HN 0.039 nan 8.310 nan 0.000 0.458 93 L N 1.943 123.197 121.223 0.051 0.000 2.650 93 L HA 0.186 4.527 4.340 0.001 0.000 0.235 93 L C 2.750 179.662 176.870 0.070 0.000 1.149 93 L CA 0.546 55.426 54.840 0.066 0.000 0.887 93 L CB -2.461 39.649 42.059 0.084 0.000 1.021 93 L HN 0.535 nan 8.230 nan 0.000 0.441 94 Y N -0.001 120.332 120.300 0.055 0.000 2.096 94 Y HA -0.371 4.179 4.550 0.001 0.000 0.278 94 Y C 2.520 178.458 175.900 0.063 0.000 1.192 94 Y CA 3.000 61.132 58.100 0.053 0.000 1.143 94 Y CB -1.075 37.407 38.460 0.037 0.000 0.963 94 Y HN 0.374 nan 8.280 nan 0.000 0.505 95 K N -0.123 120.312 120.400 0.059 0.000 2.305 95 K HA 0.112 4.433 4.320 0.001 0.000 0.199 95 K C 1.010 177.660 176.600 0.083 0.000 1.047 95 K CA 0.926 57.250 56.287 0.062 0.000 0.976 95 K CB -0.256 32.273 32.500 0.048 0.000 0.765 95 K HN 0.655 nan 8.250 nan 0.000 0.474 96 N N 0.553 119.308 118.700 0.092 0.000 2.914 96 N HA 0.184 4.925 4.740 0.001 0.000 0.304 96 N C 0.366 175.965 175.510 0.149 0.000 1.727 96 N CA -0.174 52.945 53.050 0.116 0.000 0.986 96 N CB 0.527 39.071 38.487 0.095 0.000 1.297 96 N HN 0.318 nan 8.380 nan 0.000 0.490 97 K N -0.034 120.475 120.400 0.183 0.000 2.103 97 K HA -0.091 4.230 4.320 0.001 0.000 0.204 97 K C 1.291 178.103 176.600 0.353 0.000 1.052 97 K CA 0.862 57.286 56.287 0.229 0.000 0.945 97 K CB 0.186 32.820 32.500 0.224 0.000 0.722 97 K HN 0.416 nan 8.250 nan 0.000 0.443 98 E N 2.170 122.623 120.200 0.422 0.000 2.510 98 E HA -0.175 4.176 4.350 0.001 0.000 0.202 98 E C 1.369 178.116 176.600 0.245 0.000 1.072 98 E CA 0.781 57.467 56.400 0.478 0.000 0.883 98 E CB -0.546 29.468 29.700 0.524 0.000 0.818 98 E HN 0.503 nan 8.360 nan 0.000 0.548 99 I N -1.942 118.724 120.570 0.159 0.000 3.291 99 I HA 0.014 4.185 4.170 0.001 0.000 0.279 99 I C 2.157 178.172 176.117 -0.171 0.000 1.294 99 I CA 0.228 61.474 61.300 -0.089 0.000 1.428 99 I CB -1.039 36.927 38.000 -0.056 0.000 1.070 99 I HN -0.002 nan 8.210 nan 0.000 0.478 100 F N 0.878 120.770 119.950 -0.096 0.000 2.126 100 F HA -0.139 4.388 4.527 0.001 0.000 0.299 100 F C 1.932 177.651 175.800 -0.134 0.000 1.096 100 F CA 1.305 59.227 58.000 -0.130 0.000 1.255 100 F CB -1.166 37.735 39.000 -0.166 0.000 0.997 100 F HN 0.151 nan 8.300 nan 0.000 0.479 101 L N 1.072 121.336 121.223 -1.598 0.000 2.083 101 L HA -0.065 4.276 4.340 0.001 0.000 0.209 101 L C 2.746 179.337 176.870 -0.466 0.000 1.083 101 L CA 1.665 55.826 54.840 -1.132 0.000 0.752 101 L CB -1.027 40.453 42.059 -0.965 0.000 0.899 101 L HN 0.318 nan 8.230 nan 0.000 0.433 102 R N -0.765 119.388 120.500 -0.578 0.000 2.073 102 R HA -0.145 4.196 4.340 0.001 0.000 0.234 102 R C 2.040 178.122 176.300 -0.364 0.000 1.134 102 R CA 1.415 57.084 56.100 -0.718 0.000 0.952 102 R CB -0.088 29.364 30.300 -1.412 0.000 0.850 102 R HN 0.365 nan 8.270 nan 0.000 0.433 103 E N 0.832 120.853 120.200 -0.298 0.000 2.110 103 E HA -0.173 4.177 4.350 0.001 0.000 0.193 103 E C 2.111 178.643 176.600 -0.113 0.000 0.988 103 E CA 0.949 57.252 56.400 -0.161 0.000 0.804 103 E CB -0.189 29.452 29.700 -0.099 0.000 0.745 103 E HN 0.419 nan 8.360 nan 0.000 0.458 104 L N 0.311 121.461 121.223 -0.121 0.000 2.093 104 L HA -0.100 4.241 4.340 0.001 0.000 0.208 104 L C 2.515 179.349 176.870 -0.060 0.000 1.085 104 L CA 0.752 55.557 54.840 -0.058 0.000 0.755 104 L CB -0.339 41.697 42.059 -0.039 0.000 0.904 104 L HN 0.094 nan 8.230 nan 0.000 0.435 105 I N -0.837 119.684 120.570 -0.082 0.000 2.315 105 I HA -0.282 3.889 4.170 0.001 0.000 0.248 105 I C 2.834 178.927 176.117 -0.040 0.000 1.117 105 I CA 1.278 62.551 61.300 -0.044 0.000 1.404 105 I CB -0.194 37.793 38.000 -0.022 0.000 1.071 105 I HN 0.238 nan 8.210 nan 0.000 0.419 106 S N 1.217 116.878 115.700 -0.064 0.000 2.383 106 S HA -0.168 4.302 4.470 0.001 0.000 0.227 106 S C 1.844 176.412 174.600 -0.054 0.000 1.026 106 S CA 1.581 59.750 58.200 -0.053 0.000 0.981 106 S CB -0.246 62.909 63.200 -0.075 0.000 0.818 106 S HN 0.403 nan 8.310 nan 0.000 0.472 107 N N 1.759 120.419 118.700 -0.067 0.000 2.270 107 N HA 0.102 4.843 4.740 0.001 0.000 0.181 107 N C 1.863 177.319 175.510 -0.091 0.000 1.016 107 N CA 1.231 54.231 53.050 -0.084 0.000 0.870 107 N CB -0.828 37.608 38.487 -0.085 0.000 0.979 107 N HN 0.547 nan 8.380 nan 0.000 0.431 108 A N 0.129 122.902 122.820 -0.078 0.000 1.969 108 A HA -0.086 4.235 4.320 0.001 0.000 0.218 108 A C 2.449 179.953 177.584 -0.133 0.000 1.169 108 A CA 1.697 53.673 52.037 -0.100 0.000 0.635 108 A CB -0.721 18.236 19.000 -0.072 0.000 0.810 108 A HN 0.300 nan 8.150 nan 0.000 0.445 109 S N -0.058 115.604 115.700 -0.062 0.000 2.356 109 S HA -0.184 4.286 4.470 0.001 0.000 0.223 109 S C 1.646 176.231 174.600 -0.024 0.000 1.032 109 S CA 1.722 59.929 58.200 0.012 0.000 1.005 109 S CB -0.495 62.775 63.200 0.117 0.000 0.867 109 S HN 0.565 nan 8.310 nan 0.000 0.449 110 D N 1.491 121.868 120.400 -0.038 0.000 2.144 110 D HA -0.006 4.634 4.640 0.001 0.000 0.199 110 D C 2.176 178.418 176.300 -0.097 0.000 0.984 110 D CA 1.277 55.248 54.000 -0.048 0.000 0.834 110 D CB -0.661 40.096 40.800 -0.070 0.000 0.955 110 D HN 0.496 nan 8.370 nan 0.000 0.465 111 A N 0.475 123.209 122.820 -0.143 0.000 1.902 111 A HA -0.105 4.216 4.320 0.001 0.000 0.217 111 A C 2.353 179.799 177.584 -0.230 0.000 1.181 111 A CA 0.881 52.817 52.037 -0.168 0.000 0.623 111 A CB -0.717 18.181 19.000 -0.170 0.000 0.818 111 A HN 0.204 nan 8.150 nan 0.000 0.443 112 L N -0.585 120.410 121.223 -0.380 0.000 2.056 112 L HA -0.166 4.175 4.340 0.001 0.000 0.207 112 L C 2.082 178.727 176.870 -0.374 0.000 1.078 112 L CA 1.308 55.755 54.840 -0.654 0.000 0.749 112 L CB -0.619 40.480 42.059 -1.602 0.000 0.901 112 L HN 0.268 nan 8.230 nan 0.000 0.433 113 D N 0.325 120.661 120.400 -0.108 0.000 2.123 113 D HA -0.173 4.467 4.640 0.001 0.000 0.196 113 D C 2.203 178.519 176.300 0.026 0.000 0.992 113 D CA 1.190 55.271 54.000 0.135 0.000 0.833 113 D CB -0.012 40.876 40.800 0.147 0.000 0.954 113 D HN 0.268 nan 8.370 nan 0.000 0.455 114 K N -0.018 120.358 120.400 -0.040 0.000 2.057 114 K HA -0.118 4.203 4.320 0.001 0.000 0.207 114 K C 2.089 178.658 176.600 -0.053 0.000 1.049 114 K CA 0.456 56.716 56.287 -0.044 0.000 0.931 114 K CB -0.107 32.356 32.500 -0.061 0.000 0.714 114 K HN 0.062 nan 8.250 nan 0.000 0.440 115 I N 1.416 121.932 120.570 -0.090 0.000 2.394 115 I HA -0.196 3.975 4.170 0.001 0.000 0.251 115 I C 2.220 178.306 176.117 -0.051 0.000 1.136 115 I CA 1.269 62.511 61.300 -0.096 0.000 1.425 115 I CB -0.160 37.753 38.000 -0.144 0.000 1.079 115 I HN 0.013 nan 8.210 nan 0.000 0.425 116 R N -0.129 120.361 120.500 -0.015 0.000 2.092 116 R HA -0.072 4.269 4.340 0.001 0.000 0.231 116 R C 2.216 178.531 176.300 0.025 0.000 1.119 116 R CA 1.292 57.416 56.100 0.039 0.000 0.970 116 R CB -0.204 30.181 30.300 0.142 0.000 0.864 116 R HN 0.377 nan 8.270 nan 0.000 0.440 117 L N 0.155 121.388 121.223 0.016 0.000 2.141 117 L HA -0.125 4.216 4.340 0.001 0.000 0.209 117 L C 2.140 179.007 176.870 -0.005 0.000 1.094 117 L CA 0.964 55.808 54.840 0.007 0.000 0.763 117 L CB -0.156 41.905 42.059 0.002 0.000 0.908 117 L HN 0.252 nan 8.230 nan 0.000 0.437 118 I N -0.713 119.848 120.570 -0.015 0.000 2.406 118 I HA -0.203 3.968 4.170 0.001 0.000 0.249 118 I C 2.688 178.794 176.117 -0.018 0.000 1.122 118 I CA 1.119 62.407 61.300 -0.019 0.000 1.431 118 I CB -0.217 37.764 38.000 -0.033 0.000 1.087 118 I HN 0.280 nan 8.210 nan 0.000 0.424 119 S N 1.392 117.081 115.700 -0.018 0.000 2.440 119 S HA -0.117 4.354 4.470 0.001 0.000 0.238 119 S C 1.907 176.503 174.600 -0.007 0.000 1.010 119 S CA 0.868 59.060 58.200 -0.014 0.000 0.972 119 S CB -0.702 62.492 63.200 -0.009 0.000 0.774 119 S HN 0.424 nan 8.310 nan 0.000 0.501 120 L N 1.499 122.720 121.223 -0.004 0.000 2.072 120 L HA -0.031 4.310 4.340 0.001 0.000 0.205 120 L C 3.123 179.990 176.870 -0.004 0.000 1.079 120 L CA 1.647 56.486 54.840 -0.002 0.000 0.752 120 L CB -1.044 41.015 42.059 -0.001 0.000 0.906 120 L HN 0.619 nan 8.230 nan 0.000 0.436 121 T N -5.289 109.262 114.554 -0.006 0.000 3.037 121 T HA 0.010 4.361 4.350 0.001 0.000 0.251 121 T C 0.621 175.317 174.700 -0.007 0.000 1.079 121 T CA -0.174 61.923 62.100 -0.006 0.000 1.067 121 T CB 0.146 69.011 68.868 -0.006 0.000 0.948 121 T HN 0.026 nan 8.240 nan 0.000 0.496 122 D N 1.108 121.503 120.400 -0.009 0.000 2.414 122 D HA 0.433 5.074 4.640 0.001 0.000 0.232 122 D C 0.992 177.284 176.300 -0.012 0.000 1.070 122 D CA 0.057 54.051 54.000 -0.011 0.000 0.839 122 D CB 1.831 42.623 40.800 -0.014 0.000 1.079 122 D HN 0.395 nan 8.370 nan 0.000 0.521 123 E N 3.261 123.455 120.200 -0.010 0.000 2.347 123 E HA -0.129 4.222 4.350 0.001 0.000 0.196 123 E C 1.008 177.601 176.600 -0.012 0.000 1.008 123 E CA 0.865 57.259 56.400 -0.010 0.000 0.852 123 E CB -0.368 29.328 29.700 -0.007 0.000 0.783 123 E HN 0.461 nan 8.360 nan 0.000 0.505 124 N N -0.700 117.992 118.700 -0.015 0.000 2.236 124 N HA 0.228 4.969 4.740 0.001 0.000 0.196 124 N C 1.972 177.466 175.510 -0.028 0.000 1.114 124 N CA 0.753 53.792 53.050 -0.018 0.000 0.859 124 N CB 0.686 39.164 38.487 -0.014 0.000 0.982 124 N HN 0.420 nan 8.380 nan 0.000 0.493 125 A N 1.480 124.281 122.820 -0.032 0.000 1.915 125 A HA -0.133 4.188 4.320 0.001 0.000 0.220 125 A C 1.846 179.394 177.584 -0.061 0.000 1.198 125 A CA 1.176 53.183 52.037 -0.050 0.000 0.647 125 A CB -0.679 18.292 19.000 -0.048 0.000 0.825 125 A HN 0.269 nan 8.150 nan 0.000 0.456 126 L N -0.806 120.390 121.223 -0.046 0.000 2.627 126 L HA 0.117 4.458 4.340 0.001 0.000 0.232 126 L C 2.519 179.364 176.870 -0.041 0.000 1.150 126 L CA 0.237 55.048 54.840 -0.047 0.000 0.917 126 L CB -0.571 41.468 42.059 -0.034 0.000 1.104 126 L HN 0.454 nan 8.230 nan 0.000 0.445 127 A N 1.024 123.822 122.820 -0.038 0.000 1.883 127 A HA -0.145 4.175 4.320 0.001 0.000 0.217 127 A C 2.382 179.946 177.584 -0.033 0.000 1.186 127 A CA 1.845 53.864 52.037 -0.030 0.000 0.624 127 A CB -0.989 17.996 19.000 -0.025 0.000 0.822 127 A HN 0.437 nan 8.150 nan 0.000 0.444 128 G N -1.565 107.210 108.800 -0.043 0.000 2.479 128 G HA2 -0.094 3.867 3.960 0.001 0.000 0.220 128 G HA3 -0.094 3.867 3.960 0.001 0.000 0.220 128 G C 0.573 175.446 174.900 -0.045 0.000 1.115 128 G CA 1.080 46.154 45.100 -0.043 0.000 0.757 128 G HN 0.504 nan 8.290 nan 0.000 0.560 129 N N -1.586 117.084 118.700 -0.050 0.000 2.905 129 N HA 0.263 5.003 4.740 0.001 0.000 0.255 129 N C 0.668 176.150 175.510 -0.047 0.000 1.199 129 N CA 0.491 53.511 53.050 -0.050 0.000 0.911 129 N CB 0.660 39.109 38.487 -0.064 0.000 1.550 129 N HN 0.111 nan 8.380 nan 0.000 0.599 130 E N 1.720 121.899 120.200 -0.034 0.000 2.333 130 E HA -0.152 4.199 4.350 0.001 0.000 0.198 130 E C 0.594 177.181 176.600 -0.022 0.000 1.007 130 E CA 1.288 57.673 56.400 -0.025 0.000 0.845 130 E CB -0.385 29.305 29.700 -0.016 0.000 0.766 130 E HN 0.765 nan 8.360 nan 0.000 0.507 131 E N -1.039 119.142 120.200 -0.032 0.000 2.250 131 E HA 0.573 4.924 4.350 0.001 0.000 0.269 131 E C -0.500 176.080 176.600 -0.035 0.000 1.018 131 E CA -0.805 55.580 56.400 -0.025 0.000 0.873 131 E CB 1.323 31.000 29.700 -0.039 0.000 1.134 131 E HN 0.207 nan 8.360 nan 0.000 0.403 132 L N 2.541 123.763 121.223 -0.002 0.000 2.417 132 L HA 0.367 4.707 4.340 0.001 0.000 0.259 132 L C -0.555 176.322 176.870 0.012 0.000 1.023 132 L CA -0.389 54.432 54.840 -0.031 0.000 0.901 132 L CB 1.171 43.262 42.059 0.053 0.000 1.227 132 L HN 0.845 nan 8.230 nan 0.000 0.454 133 T N -0.989 113.537 114.554 -0.048 0.000 2.778 133 T HA 0.753 5.104 4.350 0.001 0.000 0.293 133 T C -0.805 173.866 174.700 -0.047 0.000 1.144 133 T CA -0.769 61.341 62.100 0.017 0.000 1.010 133 T CB 2.476 71.405 68.868 0.101 0.000 1.325 133 T HN -0.062 nan 8.240 nan 0.000 0.515 134 V N 1.334 121.249 119.914 0.001 0.000 2.524 134 V HA 0.560 4.680 4.120 0.001 0.000 0.297 134 V C -0.761 175.342 176.094 0.016 0.000 1.035 134 V CA -0.823 61.467 62.300 -0.016 0.000 0.867 134 V CB 1.632 33.451 31.823 -0.005 0.000 1.004 134 V HN 0.886 nan 8.190 nan 0.000 0.426 135 K N 5.617 125.993 120.400 -0.039 0.000 2.324 135 K HA 0.764 5.085 4.320 0.001 0.000 0.253 135 K C -1.301 175.403 176.600 0.174 0.000 0.932 135 K CA -0.652 55.595 56.287 -0.067 0.000 0.799 135 K CB 2.909 35.029 32.500 -0.634 0.000 1.154 135 K HN 0.501 nan 8.250 nan 0.000 0.425 136 I N 3.131 123.930 120.570 0.380 0.000 2.465 136 I HA 0.331 4.502 4.170 0.001 0.000 0.291 136 I C -0.585 175.852 176.117 0.534 0.000 1.014 136 I CA -0.833 60.699 61.300 0.387 0.000 1.093 136 I CB 1.805 39.975 38.000 0.283 0.000 1.267 136 I HN 0.575 nan 8.210 nan 0.000 0.431 137 K N 4.704 125.376 120.400 0.453 0.000 2.464 137 K HA 0.701 5.022 4.320 0.001 0.000 0.253 137 K C -1.690 175.127 176.600 0.363 0.000 0.933 137 K CA -0.633 55.916 56.287 0.436 0.000 0.801 137 K CB 2.032 34.722 32.500 0.317 0.000 1.271 137 K HN 0.482 nan 8.250 nan 0.000 0.430 138 C N 1.990 121.501 119.300 0.352 0.000 2.295 138 C HA 0.378 4.838 4.460 0.001 0.000 0.331 138 C C -0.614 174.518 174.990 0.236 0.000 1.280 138 C CA -0.421 58.763 59.018 0.276 0.000 1.746 138 C CB 0.162 28.066 27.740 0.272 0.000 2.328 138 C HN 0.822 nan 8.230 nan 0.000 0.521 139 D N 2.346 122.853 120.400 0.180 0.000 2.460 139 D HA 0.122 4.762 4.640 0.001 0.000 0.268 139 D C 0.869 177.227 176.300 0.097 0.000 1.153 139 D CA -0.121 53.956 54.000 0.129 0.000 0.929 139 D CB 0.547 41.440 40.800 0.154 0.000 1.015 139 D HN 0.584 nan 8.370 nan 0.000 0.502 140 K N 1.617 122.078 120.400 0.101 0.000 2.057 140 K HA -0.204 4.117 4.320 0.001 0.000 0.207 140 K C 1.913 178.550 176.600 0.060 0.000 1.049 140 K CA 1.848 58.187 56.287 0.087 0.000 0.931 140 K CB 0.332 32.893 32.500 0.102 0.000 0.714 140 K HN 0.334 nan 8.250 nan 0.000 0.440 141 E N 1.282 121.511 120.200 0.047 0.000 2.077 141 E HA -0.219 4.131 4.350 0.001 0.000 0.193 141 E C 1.859 178.479 176.600 0.034 0.000 0.989 141 E CA 1.888 58.308 56.400 0.033 0.000 0.800 141 E CB -0.432 29.278 29.700 0.017 0.000 0.746 141 E HN 0.244 nan 8.360 nan 0.000 0.452 142 K N -0.698 119.727 120.400 0.040 0.000 2.366 142 K HA 0.041 4.362 4.320 0.001 0.000 0.198 142 K C 0.780 177.403 176.600 0.039 0.000 1.044 142 K CA 0.669 56.982 56.287 0.043 0.000 0.973 142 K CB 0.220 32.757 32.500 0.062 0.000 0.767 142 K HN 0.466 nan 8.250 nan 0.000 0.475 143 N N -0.110 118.615 118.700 0.042 0.000 2.783 143 N HA -0.176 4.565 4.740 0.001 0.000 0.247 143 N C -1.482 174.037 175.510 0.015 0.000 1.089 143 N CA 0.548 53.620 53.050 0.037 0.000 0.690 143 N CB -1.376 37.130 38.487 0.032 0.000 0.991 143 N HN 0.113 nan 8.380 nan 0.000 0.552 144 L N -0.326 120.898 121.223 0.002 0.000 2.341 144 L HA 0.738 5.079 4.340 0.001 0.000 0.267 144 L C -0.302 176.488 176.870 -0.135 0.000 1.009 144 L CA -1.255 53.525 54.840 -0.100 0.000 0.819 144 L CB 1.603 43.572 42.059 -0.149 0.000 1.323 144 L HN 0.093 nan 8.230 nan 0.000 0.425 145 L N 1.677 122.763 121.223 -0.228 0.000 2.385 145 L HA 0.542 4.882 4.340 0.001 0.000 0.273 145 L C -1.004 175.707 176.870 -0.266 0.000 0.990 145 L CA -0.041 54.737 54.840 -0.103 0.000 0.821 145 L CB 1.344 43.431 42.059 0.047 0.000 1.279 145 L HN 0.417 nan 8.230 nan 0.000 0.412 146 H N 4.401 123.556 119.070 0.141 0.000 2.529 146 H HA 0.632 5.188 4.556 0.001 0.000 0.348 146 H C -1.192 174.219 175.328 0.138 0.000 1.079 146 H CA -0.612 55.511 56.048 0.125 0.000 1.198 146 H CB 2.379 32.209 29.762 0.113 0.000 1.521 146 H HN 0.362 nan 8.280 nan 0.000 0.514 147 V N 3.932 123.979 119.914 0.221 0.000 2.398 147 V HA 0.172 4.293 4.120 0.001 0.000 0.282 147 V C -0.109 176.050 176.094 0.108 0.000 1.014 147 V CA -0.508 61.882 62.300 0.150 0.000 0.838 147 V CB 1.480 33.364 31.823 0.101 0.000 1.018 147 V HN 0.776 nan 8.190 nan 0.000 0.432 148 T N 3.727 118.334 114.554 0.087 0.000 2.823 148 T HA 0.640 4.991 4.350 0.001 0.000 0.279 148 T C -0.581 174.104 174.700 -0.025 0.000 0.998 148 T CA -0.569 61.548 62.100 0.028 0.000 0.994 148 T CB 1.706 70.584 68.868 0.017 0.000 0.960 148 T HN 0.867 nan 8.240 nan 0.000 0.448 149 D N -0.318 120.050 120.400 -0.054 0.000 2.423 149 D HA 0.491 5.132 4.640 0.001 0.000 0.235 149 D C 0.286 176.517 176.300 -0.115 0.000 1.011 149 D CA -0.839 53.101 54.000 -0.099 0.000 0.963 149 D CB 0.998 41.723 40.800 -0.125 0.000 1.349 149 D HN 0.428 nan 8.370 nan 0.000 0.508 150 T N -2.252 112.213 114.554 -0.149 0.000 3.308 150 T HA 0.531 4.881 4.350 0.001 0.000 0.270 150 T C 0.829 175.422 174.700 -0.179 0.000 0.992 150 T CA -0.540 61.475 62.100 -0.142 0.000 0.931 150 T CB -0.266 68.527 68.868 -0.124 0.000 1.142 150 T HN 0.528 nan 8.240 nan 0.000 0.525 151 G N 0.615 109.295 108.800 -0.200 0.000 2.494 151 G HA2 0.358 4.318 3.960 0.001 0.000 0.270 151 G HA3 0.358 4.318 3.960 0.001 0.000 0.270 151 G C 1.184 175.970 174.900 -0.190 0.000 1.423 151 G CA -0.087 44.878 45.100 -0.224 0.000 1.055 151 G HN 0.201 nan 8.290 nan 0.000 0.536 152 V N 0.261 120.065 119.914 -0.184 0.000 2.370 152 V HA 0.126 4.247 4.120 0.001 0.000 0.252 152 V C 1.653 177.611 176.094 -0.225 0.000 1.068 152 V CA 3.116 65.294 62.300 -0.203 0.000 1.061 152 V CB -1.170 30.582 31.823 -0.118 0.000 0.656 152 V HN 2.306 nan 8.190 nan 0.000 0.455 153 G N -0.818 107.914 108.800 -0.113 0.000 2.828 153 G HA2 -0.222 3.739 3.960 0.001 0.000 0.463 153 G HA3 -0.222 3.739 3.960 0.001 0.000 0.463 153 G C -0.647 174.325 174.900 0.119 0.000 1.394 153 G CA 0.111 45.187 45.100 -0.041 0.000 0.862 153 G HN 0.655 nan 8.290 nan 0.000 0.540 154 M N 0.807 120.457 119.600 0.085 0.000 2.457 154 M HA 0.489 4.969 4.480 0.001 0.000 0.300 154 M C 0.784 177.056 176.300 -0.047 0.000 1.141 154 M CA -0.371 54.932 55.300 0.004 0.000 0.901 154 M CB 2.605 35.126 32.600 -0.133 0.000 1.687 154 M HN 1.110 nan 8.290 nan 0.000 0.449 155 T N -1.599 112.822 114.554 -0.222 0.000 2.788 155 T HA 0.323 4.674 4.350 0.001 0.000 0.280 155 T C 1.137 175.660 174.700 -0.295 0.000 0.984 155 T CA -0.593 61.354 62.100 -0.255 0.000 0.972 155 T CB 0.731 69.393 68.868 -0.344 0.000 1.039 155 T HN 0.886 nan 8.240 nan 0.000 0.530 156 R N 0.515 120.735 120.500 -0.466 0.000 2.096 156 R HA -0.092 4.249 4.340 0.001 0.000 0.235 156 R C 1.675 177.813 176.300 -0.270 0.000 1.127 156 R CA 1.452 57.212 56.100 -0.567 0.000 0.968 156 R CB -0.588 29.158 30.300 -0.924 0.000 0.861 156 R HN 0.614 nan 8.270 nan 0.000 0.440 157 E N 1.235 121.300 120.200 -0.224 0.000 2.106 157 E HA -0.111 4.240 4.350 0.001 0.000 0.192 157 E C 1.802 178.291 176.600 -0.184 0.000 0.984 157 E CA 1.383 57.686 56.400 -0.162 0.000 0.806 157 E CB -0.009 29.612 29.700 -0.131 0.000 0.750 157 E HN 0.525 nan 8.360 nan 0.000 0.458 158 E N 0.053 120.122 120.200 -0.217 0.000 2.106 158 E HA -0.107 4.244 4.350 0.001 0.000 0.192 158 E C 1.949 178.384 176.600 -0.276 0.000 0.984 158 E CA 0.582 56.842 56.400 -0.232 0.000 0.806 158 E CB -0.056 29.498 29.700 -0.244 0.000 0.750 158 E HN 0.215 nan 8.360 nan 0.000 0.458 159 L N 0.346 121.406 121.223 -0.271 0.000 2.083 159 L HA -0.169 4.172 4.340 0.001 0.000 0.209 159 L C 2.344 179.002 176.870 -0.353 0.000 1.083 159 L CA 0.666 55.300 54.840 -0.343 0.000 0.752 159 L CB -0.259 41.703 42.059 -0.162 0.000 0.899 159 L HN 0.067 nan 8.230 nan 0.000 0.433 160 V N -0.223 119.547 119.914 -0.239 0.000 2.379 160 V HA -0.241 3.880 4.120 0.001 0.000 0.245 160 V C 2.472 178.435 176.094 -0.219 0.000 1.044 160 V CA 1.738 63.880 62.300 -0.264 0.000 1.036 160 V CB -0.422 31.165 31.823 -0.393 0.000 0.664 160 V HN 0.420 nan 8.190 nan 0.000 0.453 161 K N 0.270 120.558 120.400 -0.187 0.000 2.044 161 K HA -0.115 4.206 4.320 0.001 0.000 0.204 161 K C 2.018 178.528 176.600 -0.151 0.000 1.045 161 K CA 1.370 57.583 56.287 -0.122 0.000 0.951 161 K CB -0.141 32.297 32.500 -0.103 0.000 0.738 161 K HN 0.361 nan 8.250 nan 0.000 0.443 162 N N 0.980 119.541 118.700 -0.232 0.000 2.205 162 N HA -0.126 4.615 4.740 0.001 0.000 0.186 162 N C 1.608 176.913 175.510 -0.341 0.000 1.015 162 N CA 1.126 54.009 53.050 -0.278 0.000 0.862 162 N CB 0.000 38.288 38.487 -0.333 0.000 0.986 162 N HN 0.271 nan 8.380 nan 0.000 0.429 163 L N -2.028 118.928 121.223 -0.445 0.000 2.537 163 L HA 0.304 4.645 4.340 0.001 0.000 0.224 163 L C 1.922 178.800 176.870 0.014 0.000 1.065 163 L CA 0.422 54.986 54.840 -0.460 0.000 0.860 163 L CB -0.085 41.290 42.059 -1.141 0.000 1.086 163 L HN 0.076 nan 8.230 nan 0.000 0.482 164 G N 0.085 108.796 108.800 -0.149 0.000 3.042 164 G HA2 0.068 4.029 3.960 0.001 0.000 0.212 164 G HA3 0.068 4.029 3.960 0.001 0.000 0.212 164 G C 0.595 175.670 174.900 0.293 0.000 1.166 164 G CA 0.775 45.917 45.100 0.069 0.000 0.767 164 G HN 0.348 nan 8.290 nan 0.000 0.546 165 T N -2.610 112.060 114.554 0.193 0.000 2.864 165 T HA 0.705 5.056 4.350 0.001 0.000 0.299 165 T C -1.168 173.628 174.700 0.159 0.000 1.166 165 T CA -0.805 61.404 62.100 0.182 0.000 1.007 165 T CB 2.701 71.633 68.868 0.106 0.000 1.219 165 T HN 0.139 nan 8.240 nan 0.000 0.506 171 T N 0.786 115.526 114.554 0.309 0.000 2.652 171 T HA -0.050 4.301 4.350 0.001 0.000 0.267 171 T C 2.990 177.766 174.700 0.128 0.000 1.039 171 T CA 2.645 64.907 62.100 0.271 0.000 1.153 171 T CB -0.241 68.788 68.868 0.267 0.000 0.863 171 T HN 0.587 nan 8.240 nan 0.000 0.428 172 S N 1.014 116.772 115.700 0.098 0.000 2.383 172 S HA -0.011 4.460 4.470 0.001 0.000 0.227 172 S C 2.277 176.887 174.600 0.017 0.000 1.026 172 S CA 1.960 60.193 58.200 0.055 0.000 0.981 172 S CB -0.874 62.355 63.200 0.049 0.000 0.818 172 S HN 0.657 nan 8.310 nan 0.000 0.472 173 E N 0.457 120.668 120.200 0.018 0.000 2.072 173 E HA -0.052 4.299 4.350 0.001 0.000 0.191 173 E C 1.793 178.360 176.600 -0.054 0.000 0.985 173 E CA 1.365 57.760 56.400 -0.009 0.000 0.801 173 E CB -1.117 28.593 29.700 0.015 0.000 0.750 173 E HN 0.711 nan 8.360 nan 0.000 0.452 174 F N 1.522 121.295 119.950 -0.295 0.000 2.126 174 F HA -0.064 4.464 4.527 0.001 0.000 0.299 174 F C 2.769 178.418 175.800 -0.251 0.000 1.096 174 F CA 2.353 60.086 58.000 -0.444 0.000 1.255 174 F CB -0.583 37.782 39.000 -1.057 0.000 0.997 174 F HN 0.307 nan 8.300 nan 0.000 0.479 175 L N 0.170 121.284 121.223 -0.182 0.000 1.994 175 L HA -0.178 4.163 4.340 0.001 0.000 0.208 175 L C 2.311 179.060 176.870 -0.203 0.000 1.071 175 L CA 2.850 57.578 54.840 -0.187 0.000 0.745 175 L CB -2.593 39.440 42.059 -0.044 0.000 0.892 175 L HN 0.492 nan 8.230 nan 0.000 0.431 176 N N 0.091 118.709 118.700 -0.137 0.000 2.188 176 N HA -0.144 4.597 4.740 0.001 0.000 0.184 176 N C 2.354 177.777 175.510 -0.145 0.000 1.018 176 N CA 3.207 56.191 53.050 -0.111 0.000 0.858 176 N CB -0.782 37.665 38.487 -0.066 0.000 0.989 176 N HN 0.946 nan 8.380 nan 0.000 0.426 177 K N 0.307 120.592 120.400 -0.192 0.000 2.057 177 K HA 0.115 4.436 4.320 0.001 0.000 0.207 177 K C 2.173 178.619 176.600 -0.257 0.000 1.049 177 K CA 1.720 57.890 56.287 -0.196 0.000 0.931 177 K CB -0.669 31.718 32.500 -0.190 0.000 0.714 177 K HN 0.477 nan 8.250 nan 0.000 0.440 178 M N 1.190 120.537 119.600 -0.422 0.000 2.099 178 M HA -0.086 4.394 4.480 0.001 0.000 0.262 178 M C 2.405 178.575 176.300 -0.217 0.000 1.067 178 M CA 2.159 57.221 55.300 -0.397 0.000 1.124 178 M CB -1.076 31.173 32.600 -0.585 0.000 1.353 178 M HN 0.496 nan 8.290 nan 0.000 0.410 179 T N 0.753 115.197 114.554 -0.183 0.000 2.674 179 T HA -0.135 4.215 4.350 0.001 0.000 0.265 179 T C 2.044 176.691 174.700 -0.088 0.000 1.039 179 T CA 2.185 64.217 62.100 -0.114 0.000 1.150 179 T CB -0.659 68.153 68.868 -0.093 0.000 0.864 179 T HN 0.633 nan 8.240 nan 0.000 0.427 180 E N 0.887 121.034 120.200 -0.089 0.000 2.333 180 E HA 0.200 4.551 4.350 0.001 0.000 0.198 180 E C 1.995 178.559 176.600 -0.060 0.000 1.007 180 E CA 1.216 57.577 56.400 -0.065 0.000 0.845 180 E CB -0.836 28.829 29.700 -0.060 0.000 0.766 180 E HN 0.662 nan 8.360 nan 0.000 0.507 181 A N -1.360 121.414 122.820 -0.077 0.000 2.267 181 A HA 0.440 4.761 4.320 0.001 0.000 0.213 181 A C 2.273 179.827 177.584 -0.050 0.000 1.192 181 A CA 1.427 53.428 52.037 -0.061 0.000 0.851 181 A CB 0.179 19.134 19.000 -0.075 0.000 0.881 181 A HN 0.654 nan 8.150 nan 0.000 0.494 182 Q N -1.328 118.438 119.800 -0.056 0.000 2.246 182 Q HA 0.493 4.834 4.340 0.001 0.000 0.222 182 Q C 0.732 176.712 176.000 -0.032 0.000 0.851 182 Q CA 1.049 56.827 55.803 -0.042 0.000 0.945 182 Q CB -0.574 28.134 28.738 -0.050 0.000 1.122 182 Q HN 0.881 nan 8.270 nan 0.000 0.508 188 T N -1.117 113.444 114.554 0.012 0.000 3.129 188 T HA 0.175 4.526 4.350 0.001 0.000 0.251 188 T C 1.888 176.623 174.700 0.058 0.000 1.117 188 T CA 1.152 63.263 62.100 0.018 0.000 1.034 188 T CB 0.103 68.962 68.868 -0.015 0.000 0.968 188 T HN 0.807 nan 8.240 nan 0.000 0.526 189 S N 1.570 117.301 115.700 0.051 0.000 2.392 189 S HA -0.199 4.271 4.470 0.001 0.000 0.232 189 S C 2.370 177.003 174.600 0.055 0.000 1.041 189 S CA 2.116 60.348 58.200 0.053 0.000 1.026 189 S CB -0.615 62.611 63.200 0.043 0.000 0.845 189 S HN 0.893 nan 8.310 nan 0.000 0.465 190 E N 0.265 120.498 120.200 0.056 0.000 2.190 190 E HA 0.198 4.549 4.350 0.001 0.000 0.191 190 E C 1.791 178.449 176.600 0.097 0.000 0.978 190 E CA 0.946 57.381 56.400 0.058 0.000 0.839 190 E CB -0.822 28.906 29.700 0.046 0.000 0.787 190 E HN 0.485 nan 8.360 nan 0.000 0.473 191 L N 0.270 121.567 121.223 0.123 0.000 2.376 191 L HA 0.060 4.400 4.340 0.001 0.000 0.219 191 L C 1.929 179.026 176.870 0.378 0.000 1.133 191 L CA 0.843 55.810 54.840 0.212 0.000 0.816 191 L CB 0.000 42.142 42.059 0.137 0.000 0.933 191 L HN 0.287 nan 8.230 nan 0.000 0.449 192 I N -0.817 119.923 120.570 0.283 0.000 2.277 192 I HA -0.026 4.145 4.170 0.001 0.000 0.243 192 I C 2.393 178.615 176.117 0.174 0.000 1.094 192 I CA 1.280 62.766 61.300 0.310 0.000 1.393 192 I CB -1.896 36.233 38.000 0.215 0.000 1.078 192 I HN 0.325 nan 8.210 nan 0.000 0.417 193 G N 0.181 109.043 108.800 0.103 0.000 2.421 193 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 193 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 193 G C 1.722 176.650 174.900 0.046 0.000 1.143 193 G CA 1.197 46.320 45.100 0.039 0.000 0.784 193 G HN 0.478 nan 8.290 nan 0.000 0.541 194 Q N 0.313 120.171 119.800 0.098 0.000 1.975 194 Q HA 0.083 4.424 4.340 0.001 0.000 0.205 194 Q C 1.479 177.546 176.000 0.112 0.000 0.990 194 Q CA 0.939 56.806 55.803 0.106 0.000 0.845 194 Q CB -0.770 28.058 28.738 0.150 0.000 0.913 194 Q HN 0.394 nan 8.270 nan 0.000 0.420 195 F N 0.186 120.081 119.950 -0.092 0.000 2.426 195 F HA 0.479 5.007 4.527 0.001 0.000 0.309 195 F C 1.422 177.083 175.800 -0.232 0.000 1.246 195 F CA -0.172 57.656 58.000 -0.286 0.000 1.229 195 F CB 1.093 39.578 39.000 -0.857 0.000 1.255 195 F HN 0.138 nan 8.300 nan 0.000 0.558 196 G N 1.309 109.760 108.800 -0.581 0.000 4.198 196 G HA2 0.419 4.380 3.960 0.001 0.000 0.282 196 G HA3 0.419 4.380 3.960 0.001 0.000 0.282 196 G C -0.417 174.309 174.900 -0.290 0.000 1.262 196 G CA 0.296 45.169 45.100 -0.377 0.000 1.473 196 G HN 0.763 nan 8.290 nan 0.000 0.624 197 V N -2.426 117.414 119.914 -0.123 0.000 3.078 197 V HA 0.417 4.538 4.120 0.001 0.000 0.344 197 V C 1.536 177.666 176.094 0.060 0.000 1.409 197 V CA 0.536 62.833 62.300 -0.005 0.000 1.146 197 V CB 0.354 32.316 31.823 0.232 0.000 1.126 197 V HN 0.192 nan 8.190 nan 0.000 0.513 198 G N 0.436 109.248 108.800 0.020 0.000 2.509 198 G HA2 -0.216 3.744 3.960 0.001 0.000 0.218 198 G HA3 -0.216 3.744 3.960 0.001 0.000 0.218 198 G C 1.081 175.988 174.900 0.011 0.000 1.124 198 G CA 1.056 46.178 45.100 0.036 0.000 0.776 198 G HN 0.634 nan 8.290 nan 0.000 0.547 199 F N 1.108 120.928 119.950 -0.217 0.000 2.095 199 F HA -0.145 4.383 4.527 0.001 0.000 0.298 199 F C 2.290 177.997 175.800 -0.154 0.000 1.104 199 F CA 1.139 58.978 58.000 -0.269 0.000 1.232 199 F CB -0.258 38.458 39.000 -0.473 0.000 0.987 199 F HN 0.190 nan 8.300 nan 0.000 0.475 200 Y N 1.049 121.316 120.300 -0.054 0.000 2.315 200 Y HA -0.193 4.358 4.550 0.001 0.000 0.288 200 Y C 2.951 178.826 175.900 -0.041 0.000 1.154 200 Y CA 1.022 59.091 58.100 -0.051 0.000 1.229 200 Y CB -1.780 36.794 38.460 0.190 0.000 0.980 200 Y HN 0.280 nan 8.280 nan 0.000 0.540 201 S N -0.357 115.403 115.700 0.100 0.000 2.493 201 S HA -0.159 4.312 4.470 0.001 0.000 0.243 201 S C 2.181 176.797 174.600 0.026 0.000 0.991 201 S CA 0.595 58.856 58.200 0.101 0.000 0.957 201 S CB -0.664 62.601 63.200 0.109 0.000 0.756 201 S HN 0.383 nan 8.310 nan 0.000 0.521 202 A N 1.235 123.961 122.820 -0.155 0.000 1.933 202 A HA 0.098 4.419 4.320 0.001 0.000 0.218 202 A C 1.669 179.062 177.584 -0.318 0.000 1.175 202 A CA 1.124 52.987 52.037 -0.291 0.000 0.628 202 A CB -1.055 17.624 19.000 -0.535 0.000 0.814 202 A HN 0.551 nan 8.150 nan 0.000 0.444 203 F N -0.089 119.782 119.950 -0.132 0.000 2.494 203 F HA -0.040 4.488 4.527 0.001 0.000 0.298 203 F C 1.797 177.544 175.800 -0.088 0.000 1.106 203 F CA 0.554 58.500 58.000 -0.090 0.000 1.452 203 F CB -0.465 38.505 39.000 -0.049 0.000 1.085 203 F HN 0.130 nan 8.300 nan 0.000 0.569 204 L N -0.620 120.637 121.223 0.056 0.000 2.217 204 L HA -0.094 4.247 4.340 0.001 0.000 0.211 204 L C 1.899 178.739 176.870 -0.049 0.000 1.107 204 L CA 0.907 55.760 54.840 0.021 0.000 0.783 204 L CB -0.209 41.871 42.059 0.036 0.000 0.919 204 L HN 0.156 nan 8.230 nan 0.000 0.442 205 V N -5.267 114.525 119.914 -0.203 0.000 3.432 205 V HA 0.585 4.706 4.120 0.001 0.000 0.298 205 V C 0.330 176.297 176.094 -0.211 0.000 1.464 205 V CA -0.053 62.097 62.300 -0.249 0.000 1.046 205 V CB 0.136 31.598 31.823 -0.601 0.000 0.887 205 V HN 0.080 nan 8.190 nan 0.000 0.441 206 A N -0.357 122.372 122.820 -0.153 0.000 2.435 206 A HA 0.752 5.073 4.320 0.001 0.000 0.304 206 A C 0.065 177.688 177.584 0.064 0.000 1.064 206 A CA -0.121 51.864 52.037 -0.087 0.000 0.727 206 A CB 1.715 20.605 19.000 -0.183 0.000 1.284 206 A HN 0.081 nan 8.150 nan 0.000 0.415 207 D N 0.370 120.814 120.400 0.074 0.000 2.271 207 D HA 0.114 4.755 4.640 0.001 0.000 0.206 207 D C -0.029 176.391 176.300 0.200 0.000 0.967 207 D CA 1.335 55.414 54.000 0.132 0.000 0.867 207 D CB 0.378 41.224 40.800 0.076 0.000 0.960 207 D HN 0.511 nan 8.370 nan 0.000 0.509 208 K N 0.225 120.708 120.400 0.138 0.000 2.464 208 K HA 0.525 4.846 4.320 0.001 0.000 0.253 208 K C -1.244 175.394 176.600 0.063 0.000 0.933 208 K CA -0.670 55.712 56.287 0.158 0.000 0.801 208 K CB 3.602 36.172 32.500 0.117 0.000 1.271 208 K HN -0.308 nan 8.250 nan 0.000 0.430 209 V N 3.985 123.952 119.914 0.088 0.000 2.444 209 V HA 0.439 4.559 4.120 0.001 0.000 0.294 209 V C -0.779 175.492 176.094 0.296 0.000 1.022 209 V CA -0.863 61.474 62.300 0.062 0.000 0.850 209 V CB 1.404 33.122 31.823 -0.175 0.000 0.992 209 V HN 0.575 nan 8.190 nan 0.000 0.426 210 I N 5.032 125.759 120.570 0.261 0.000 2.433 210 I HA 0.521 4.692 4.170 0.001 0.000 0.292 210 I C -0.272 176.049 176.117 0.340 0.000 1.001 210 I CA -0.487 61.005 61.300 0.320 0.000 1.119 210 I CB 2.106 40.232 38.000 0.210 0.000 1.289 210 I HN 0.275 nan 8.210 nan 0.000 0.438 211 V N 5.055 125.219 119.914 0.418 0.000 2.326 211 V HA 0.401 4.522 4.120 0.001 0.000 0.281 211 V C -0.237 175.976 176.094 0.198 0.000 1.015 211 V CA -0.481 61.966 62.300 0.245 0.000 0.823 211 V CB 1.347 33.216 31.823 0.076 0.000 1.009 211 V HN 0.777 nan 8.190 nan 0.000 0.436 212 T N 3.494 118.134 114.554 0.142 0.000 2.767 212 T HA 0.575 4.925 4.350 0.001 0.000 0.288 212 T C -0.082 174.660 174.700 0.070 0.000 0.963 212 T CA -0.288 61.882 62.100 0.115 0.000 1.019 212 T CB 1.396 70.322 68.868 0.096 0.000 0.923 212 T HN 0.609 nan 8.240 nan 0.000 0.468 213 S N 1.939 117.683 115.700 0.073 0.000 2.536 213 S HA 0.661 5.132 4.470 0.001 0.000 0.271 213 S C -1.596 173.044 174.600 0.068 0.000 1.134 213 S CA -0.882 57.342 58.200 0.041 0.000 0.897 213 S CB 1.374 64.575 63.200 0.001 0.000 1.094 213 S HN 0.555 nan 8.310 nan 0.000 0.473 214 K N 2.805 123.230 120.400 0.042 0.000 2.463 214 K HA 0.458 4.779 4.320 0.001 0.000 0.255 214 K C -1.528 175.101 176.600 0.049 0.000 0.942 214 K CA -0.511 55.809 56.287 0.055 0.000 0.814 214 K CB 0.772 33.283 32.500 0.019 0.000 1.122 214 K HN 0.765 nan 8.250 nan 0.000 0.425 215 H N 3.682 122.745 119.070 -0.012 0.000 2.492 215 H HA 0.337 4.894 4.556 0.001 0.000 0.345 215 H C 0.127 175.442 175.328 -0.021 0.000 1.136 215 H CA -0.378 55.650 56.048 -0.033 0.000 1.202 215 H CB 1.604 31.335 29.762 -0.051 0.000 1.524 215 H HN 0.657 nan 8.280 nan 0.000 0.506 216 N N 2.361 120.973 118.700 -0.146 0.000 2.192 216 N HA -0.171 4.570 4.740 0.001 0.000 0.188 216 N C 0.236 175.822 175.510 0.127 0.000 1.013 216 N CA 1.010 54.051 53.050 -0.014 0.000 0.863 216 N CB 0.100 38.528 38.487 -0.099 0.000 0.990 216 N HN 0.528 nan 8.380 nan 0.000 0.430 217 N N 0.830 119.722 118.700 0.320 0.000 2.376 217 N HA 0.081 4.822 4.740 0.001 0.000 0.249 217 N C -0.770 174.789 175.510 0.081 0.000 1.140 217 N CA 0.114 53.255 53.050 0.150 0.000 0.870 217 N CB 0.565 39.108 38.487 0.094 0.000 1.124 217 N HN 0.215 nan 8.380 nan 0.000 0.505 218 D N -1.253 119.211 120.400 0.106 0.000 2.769 218 D HA 0.101 4.742 4.640 0.001 0.000 0.309 218 D C -0.925 175.454 176.300 0.132 0.000 1.315 218 D CA -0.293 53.762 54.000 0.093 0.000 0.780 218 D CB 0.781 41.602 40.800 0.034 0.000 1.312 218 D HN 0.044 nan 8.370 nan 0.000 0.437 219 T N -1.179 113.491 114.554 0.193 0.000 2.922 219 T HA 0.467 4.817 4.350 0.001 0.000 0.285 219 T C 0.369 175.210 174.700 0.235 0.000 1.005 219 T CA -0.683 61.509 62.100 0.154 0.000 1.061 219 T CB 1.127 70.040 68.868 0.075 0.000 1.007 219 T HN 0.365 nan 8.240 nan 0.000 0.502 220 Q N 1.230 121.089 119.800 0.098 0.000 2.269 220 Q HA 0.067 4.408 4.340 0.001 0.000 0.300 220 Q C -0.947 175.066 176.000 0.022 0.000 1.070 220 Q CA 0.637 56.497 55.803 0.095 0.000 0.957 220 Q CB 0.084 28.839 28.738 0.029 0.000 1.131 220 Q HN 0.768 nan 8.270 nan 0.000 0.377 221 H N 2.287 121.386 119.070 0.049 0.000 2.834 221 H HA 0.596 5.153 4.556 0.001 0.000 0.369 221 H C -0.859 174.525 175.328 0.095 0.000 1.174 221 H CA -0.615 55.475 56.048 0.071 0.000 1.165 221 H CB 1.366 31.172 29.762 0.073 0.000 1.820 221 H HN 0.535 nan 8.280 nan 0.000 0.558 222 I N 0.900 121.615 120.570 0.243 0.000 2.498 222 I HA 0.195 4.366 4.170 0.001 0.000 0.290 222 I C -1.243 175.064 176.117 0.317 0.000 1.032 222 I CA -0.634 60.804 61.300 0.231 0.000 1.073 222 I CB 1.933 40.028 38.000 0.158 0.000 1.251 222 I HN 0.458 nan 8.210 nan 0.000 0.426 223 W N 7.040 128.408 121.300 0.113 0.000 2.587 223 W HA 0.567 5.227 4.660 0.001 0.000 0.324 223 W C -0.944 175.673 176.519 0.163 0.000 1.040 223 W CA -0.133 57.287 57.345 0.125 0.000 1.222 223 W CB 1.410 30.884 29.460 0.022 0.000 1.381 223 W HN 0.514 nan 8.180 nan 0.000 0.483 224 E N 3.528 123.625 120.200 -0.172 0.000 2.383 224 E HA 0.777 5.127 4.350 0.001 0.000 0.275 224 E C -1.356 174.963 176.600 -0.467 0.000 0.918 224 E CA -1.082 55.231 56.400 -0.146 0.000 0.764 224 E CB 2.138 31.858 29.700 0.033 0.000 1.252 224 E HN 0.250 nan 8.360 nan 0.000 0.449 225 S N 0.478 116.086 115.700 -0.153 0.000 2.558 225 S HA 0.351 4.822 4.470 0.001 0.000 0.277 225 S C -1.534 173.283 174.600 0.361 0.000 1.143 225 S CA -0.295 57.947 58.200 0.070 0.000 0.865 225 S CB 0.924 64.195 63.200 0.117 0.000 1.102 225 S HN 0.699 nan 8.310 nan 0.000 0.454 226 D N 1.793 122.366 120.400 0.288 0.000 2.462 226 D HA 0.199 4.840 4.640 0.001 0.000 0.221 226 D C 0.931 177.233 176.300 0.004 0.000 1.173 226 D CA 0.736 54.888 54.000 0.252 0.000 0.831 226 D CB -0.020 40.856 40.800 0.127 0.000 1.001 226 D HN 1.271 nan 8.370 nan 0.000 0.499 227 S N -0.310 115.381 115.700 -0.015 0.000 2.427 227 S HA -0.273 4.197 4.470 0.001 0.000 0.253 227 S C 0.761 175.297 174.600 -0.106 0.000 1.246 227 S CA 0.919 58.865 58.200 -0.424 0.000 1.421 227 S CB -2.311 60.216 63.200 -1.121 0.000 1.769 227 S HN 0.369 nan 8.310 nan 0.000 0.620 228 N N 2.771 121.505 118.700 0.057 0.000 2.353 228 N HA 0.220 4.961 4.740 0.001 0.000 0.185 228 N C 0.437 176.064 175.510 0.195 0.000 1.098 228 N CA 1.167 54.268 53.050 0.086 0.000 0.872 228 N CB 0.252 38.755 38.487 0.027 0.000 0.970 228 N HN 1.038 nan 8.380 nan 0.000 0.467 229 E N -0.682 119.708 120.200 0.317 0.000 2.401 229 E HA 0.246 4.597 4.350 0.001 0.000 0.276 229 E C -1.592 175.109 176.600 0.169 0.000 1.184 229 E CA -0.939 55.561 56.400 0.167 0.000 0.902 229 E CB 0.669 30.366 29.700 -0.006 0.000 1.356 229 E HN -0.090 nan 8.360 nan 0.000 0.420 230 F N -0.301 119.536 119.950 -0.188 0.000 2.654 230 F HA 0.845 5.372 4.527 0.001 0.000 0.308 230 F C -1.269 174.385 175.800 -0.244 0.000 1.108 230 F CA -0.158 57.600 58.000 -0.404 0.000 0.957 230 F CB 1.934 40.451 39.000 -0.804 0.000 1.309 230 F HN 0.788 nan 8.300 nan 0.000 0.446 231 S N 1.304 116.977 115.700 -0.044 0.000 2.595 231 S HA 0.922 5.393 4.470 0.001 0.000 0.281 231 S C -1.944 172.759 174.600 0.172 0.000 1.117 231 S CA -0.710 57.550 58.200 0.100 0.000 0.873 231 S CB 1.788 64.997 63.200 0.016 0.000 1.108 231 S HN 0.974 nan 8.310 nan 0.000 0.477 232 V N 2.497 122.599 119.914 0.313 0.000 2.638 232 V HA 0.688 4.809 4.120 0.001 0.000 0.306 232 V C -0.328 175.932 176.094 0.276 0.000 1.052 232 V CA -0.647 61.844 62.300 0.318 0.000 0.885 232 V CB 1.215 33.258 31.823 0.367 0.000 0.999 232 V HN 1.061 nan 8.190 nan 0.000 0.424 233 I N 1.152 121.863 120.570 0.236 0.000 3.264 233 I HA 1.020 5.190 4.170 0.001 0.000 0.315 233 I C -0.049 176.118 176.117 0.083 0.000 1.154 233 I CA -1.238 60.157 61.300 0.158 0.000 0.962 233 I CB 2.225 40.275 38.000 0.084 0.000 1.265 233 I HN 0.600 nan 8.210 nan 0.000 0.463 234 A N 1.488 124.261 122.820 -0.079 0.000 2.331 234 A HA 0.289 4.610 4.320 0.001 0.000 0.283 234 A C -0.391 177.090 177.584 -0.171 0.000 1.142 234 A CA -0.218 51.601 52.037 -0.363 0.000 0.812 234 A CB 0.241 19.069 19.000 -0.287 0.000 1.074 234 A HN 0.756 nan 8.150 nan 0.000 0.497 235 D N 3.715 124.013 120.400 -0.169 0.000 2.363 235 D HA 0.102 4.742 4.640 0.001 0.000 0.263 235 D C -1.201 175.065 176.300 -0.056 0.000 1.258 235 D CA -1.429 52.535 54.000 -0.061 0.000 0.907 235 D CB 0.994 41.776 40.800 -0.029 0.000 1.107 235 D HN 0.298 nan 8.370 nan 0.000 0.495 236 P HA -0.075 nan 4.420 nan 0.000 0.236 236 P C 0.651 177.938 177.300 -0.021 0.000 1.172 236 P CA 0.491 63.575 63.100 -0.026 0.000 0.759 236 P CB 0.311 32.003 31.700 -0.014 0.000 0.843 237 R N -0.728 119.760 120.500 -0.020 0.000 2.280 237 R HA 0.290 4.631 4.340 0.001 0.000 0.195 237 R C 1.357 177.645 176.300 -0.020 0.000 0.935 237 R CA 0.499 56.589 56.100 -0.017 0.000 1.033 237 R CB -0.169 30.124 30.300 -0.013 0.000 0.964 237 R HN 0.185 nan 8.270 nan 0.000 0.489 238 G N 1.955 110.739 108.800 -0.027 0.000 2.698 238 G HA2 -0.326 3.635 3.960 0.001 0.000 0.233 238 G HA3 -0.326 3.635 3.960 0.001 0.000 0.233 238 G C -0.597 174.293 174.900 -0.017 0.000 1.352 238 G CA -0.353 44.732 45.100 -0.025 0.000 0.879 238 G HN 0.362 nan 8.290 nan 0.000 0.567 239 N N 1.194 119.888 118.700 -0.010 0.000 2.410 239 N HA 0.209 4.950 4.740 0.001 0.000 0.281 239 N C 1.698 177.201 175.510 -0.011 0.000 1.241 239 N CA 1.151 54.198 53.050 -0.005 0.000 0.998 239 N CB 0.150 38.636 38.487 -0.002 0.000 1.376 239 N HN 1.048 nan 8.380 nan 0.000 0.490 240 T N 0.066 114.612 114.554 -0.013 0.000 3.001 240 T HA 0.159 4.510 4.350 0.001 0.000 0.251 240 T C 1.625 176.310 174.700 -0.024 0.000 1.040 240 T CA 0.061 62.148 62.100 -0.020 0.000 0.985 240 T CB -0.007 68.847 68.868 -0.024 0.000 1.011 240 T HN 0.323 nan 8.240 nan 0.000 0.509 241 L N 0.173 121.383 121.223 -0.020 0.000 2.408 241 L HA 0.454 4.795 4.340 0.001 0.000 0.215 241 L C 2.433 179.282 176.870 -0.035 0.000 1.081 241 L CA 0.582 55.405 54.840 -0.028 0.000 0.840 241 L CB -0.485 41.561 42.059 -0.022 0.000 1.002 241 L HN 0.562 nan 8.230 nan 0.000 0.468 242 G N 0.772 109.556 108.800 -0.028 0.000 3.909 242 G HA2 -0.323 3.638 3.960 0.001 0.000 0.218 242 G HA3 -0.323 3.638 3.960 0.001 0.000 0.218 242 G C 0.525 175.399 174.900 -0.042 0.000 1.404 242 G CA 0.352 45.432 45.100 -0.033 0.000 0.905 242 G HN 0.320 nan 8.290 nan 0.000 0.589 243 R N 0.183 120.649 120.500 -0.058 0.000 2.579 243 R HA 0.556 4.897 4.340 0.001 0.000 0.260 243 R C -0.027 176.221 176.300 -0.088 0.000 1.103 243 R CA 0.703 56.753 56.100 -0.084 0.000 0.942 243 R CB 0.976 31.207 30.300 -0.115 0.000 1.251 243 R HN 2.259 nan 8.270 nan 0.000 0.450 244 G N 0.909 109.656 108.800 -0.088 0.000 2.315 244 G HA2 0.048 4.009 3.960 0.001 0.000 0.296 244 G HA3 0.048 4.009 3.960 0.001 0.000 0.296 244 G C -1.539 173.326 174.900 -0.058 0.000 1.289 244 G CA -0.501 44.547 45.100 -0.087 0.000 0.996 244 G HN 0.564 nan 8.290 nan 0.000 0.487 245 T N 0.249 114.769 114.554 -0.057 0.000 2.952 245 T HA 0.695 5.046 4.350 0.001 0.000 0.305 245 T C -0.761 173.935 174.700 -0.006 0.000 1.064 245 T CA -0.236 61.844 62.100 -0.034 0.000 1.008 245 T CB 1.992 70.821 68.868 -0.065 0.000 1.078 245 T HN 0.728 nan 8.240 nan 0.000 0.459 246 T N 3.628 118.201 114.554 0.032 0.000 2.792 246 T HA 0.529 4.880 4.350 0.001 0.000 0.280 246 T C -0.281 174.488 174.700 0.116 0.000 0.990 246 T CA -0.646 61.501 62.100 0.078 0.000 0.960 246 T CB 0.426 69.349 68.868 0.093 0.000 0.939 246 T HN 0.360 nan 8.240 nan 0.000 0.439 247 I N 3.906 124.555 120.570 0.130 0.000 2.312 247 I HA 0.293 4.464 4.170 0.001 0.000 0.290 247 I C 0.432 176.639 176.117 0.150 0.000 1.008 247 I CA -0.445 60.942 61.300 0.145 0.000 1.226 247 I CB 0.883 38.961 38.000 0.130 0.000 1.371 247 I HN 0.521 nan 8.210 nan 0.000 0.468 248 T N 7.791 122.434 114.554 0.149 0.000 2.758 248 T HA 0.598 4.949 4.350 0.001 0.000 0.285 248 T C 0.080 174.778 174.700 -0.004 0.000 0.981 248 T CA -0.419 61.713 62.100 0.054 0.000 0.965 248 T CB 1.240 70.192 68.868 0.141 0.000 0.927 248 T HN 0.274 nan 8.240 nan 0.000 0.448 249 L N 3.440 124.612 121.223 -0.085 0.000 2.298 249 L HA 0.487 4.828 4.340 0.001 0.000 0.284 249 L C -0.141 176.677 176.870 -0.086 0.000 1.013 249 L CA -1.156 53.630 54.840 -0.090 0.000 0.824 249 L CB 1.494 43.479 42.059 -0.124 0.000 1.221 249 L HN 0.340 nan 8.230 nan 0.000 0.418 250 V N 5.231 125.118 119.914 -0.043 0.000 2.352 250 V HA 0.124 4.244 4.120 0.001 0.000 0.253 250 V C 0.694 176.774 176.094 -0.024 0.000 1.083 250 V CA -0.248 62.041 62.300 -0.017 0.000 0.993 250 V CB 0.243 32.077 31.823 0.020 0.000 1.111 250 V HN 0.525 nan 8.190 nan 0.000 0.490 251 L N 4.922 126.128 121.223 -0.028 0.000 2.485 251 L HA 0.172 4.513 4.340 0.001 0.000 0.275 251 L C 0.932 177.804 176.870 0.004 0.000 1.207 251 L CA 0.124 54.951 54.840 -0.023 0.000 0.855 251 L CB 0.132 42.200 42.059 0.015 0.000 1.114 251 L HN 0.544 nan 8.230 nan 0.000 0.485 252 K N 1.639 122.042 120.400 0.003 0.000 2.219 252 K HA -0.019 4.302 4.320 0.001 0.000 0.258 252 K C 1.021 177.637 176.600 0.026 0.000 1.008 252 K CA -0.229 56.069 56.287 0.019 0.000 0.928 252 K CB 0.730 33.242 32.500 0.020 0.000 0.983 252 K HN 0.576 nan 8.250 nan 0.000 0.484 253 E N 1.844 122.059 120.200 0.024 0.000 2.085 253 E HA -0.232 4.118 4.350 0.001 0.000 0.194 253 E C 1.214 177.827 176.600 0.022 0.000 0.994 253 E CA 1.446 57.859 56.400 0.023 0.000 0.801 253 E CB 0.210 29.921 29.700 0.019 0.000 0.743 253 E HN 0.587 nan 8.360 nan 0.000 0.453 254 E N -0.148 120.064 120.200 0.022 0.000 2.511 254 E HA -0.058 4.293 4.350 0.001 0.000 0.196 254 E C 0.783 177.396 176.600 0.021 0.000 1.066 254 E CA 0.733 57.143 56.400 0.017 0.000 0.871 254 E CB 0.468 30.180 29.700 0.019 0.000 0.863 254 E HN 0.246 nan 8.360 nan 0.000 0.520 255 A N 1.475 124.322 122.820 0.045 0.000 2.545 255 A HA 0.154 4.474 4.320 0.001 0.000 0.277 255 A C 1.768 179.414 177.584 0.102 0.000 1.301 255 A CA 0.218 52.316 52.037 0.102 0.000 0.935 255 A CB -0.160 18.927 19.000 0.144 0.000 1.093 255 A HN 0.257 nan 8.150 nan 0.000 0.519 256 S N -0.678 115.045 115.700 0.038 0.000 2.555 256 S HA -0.127 4.344 4.470 0.001 0.000 0.230 256 S C 1.210 175.819 174.600 0.015 0.000 0.978 256 S CA 1.251 59.477 58.200 0.042 0.000 0.934 256 S CB -0.211 63.007 63.200 0.029 0.000 0.766 256 S HN 0.441 nan 8.310 nan 0.000 0.533 257 D N 0.900 121.249 120.400 -0.085 0.000 2.269 257 D HA -0.041 4.600 4.640 0.001 0.000 0.208 257 D C 0.926 177.163 176.300 -0.105 0.000 0.963 257 D CA 0.705 54.620 54.000 -0.142 0.000 0.864 257 D CB -0.385 40.254 40.800 -0.268 0.000 0.936 257 D HN 0.648 nan 8.370 nan 0.000 0.505 258 Y N -0.331 120.022 120.300 0.088 0.000 2.632 258 Y HA 0.100 4.651 4.550 0.001 0.000 0.301 258 Y C 1.624 177.599 175.900 0.124 0.000 1.172 258 Y CA 0.055 58.234 58.100 0.133 0.000 1.328 258 Y CB 0.159 38.721 38.460 0.171 0.000 1.016 258 Y HN 0.012 nan 8.280 nan 0.000 0.529 259 L N -0.509 120.837 121.223 0.205 0.000 2.585 259 L HA 0.066 4.407 4.340 0.001 0.000 0.226 259 L C 0.357 177.321 176.870 0.157 0.000 1.113 259 L CA 0.140 55.084 54.840 0.173 0.000 0.876 259 L CB 0.103 42.239 42.059 0.127 0.000 1.072 259 L HN 0.005 nan 8.230 nan 0.000 0.468 260 E N 1.369 121.646 120.200 0.128 0.000 2.129 260 E HA 0.095 4.446 4.350 0.001 0.000 0.283 260 E C 1.110 177.776 176.600 0.110 0.000 1.080 260 E CA -0.088 56.371 56.400 0.099 0.000 0.867 260 E CB 1.609 31.339 29.700 0.050 0.000 1.056 260 E HN 0.221 nan 8.360 nan 0.000 0.404 261 L N 2.116 123.405 121.223 0.111 0.000 2.054 261 L HA -0.315 4.026 4.340 0.001 0.000 0.220 261 L C 1.302 178.210 176.870 0.063 0.000 1.081 261 L CA 1.610 56.507 54.840 0.094 0.000 0.780 261 L CB -0.174 41.908 42.059 0.038 0.000 0.893 261 L HN 0.398 nan 8.230 nan 0.000 0.438 262 D N -1.264 119.155 120.400 0.032 0.000 2.178 262 D HA -0.121 4.520 4.640 0.001 0.000 0.202 262 D C 2.143 178.460 176.300 0.029 0.000 0.974 262 D CA 1.253 55.263 54.000 0.016 0.000 0.841 262 D CB -0.106 40.692 40.800 -0.004 0.000 0.953 262 D HN 0.251 nan 8.370 nan 0.000 0.478 263 T N 0.734 115.315 114.554 0.045 0.000 2.821 263 T HA -0.047 4.304 4.350 0.001 0.000 0.267 263 T C 1.874 176.641 174.700 0.113 0.000 1.046 263 T CA 0.317 62.450 62.100 0.054 0.000 1.139 263 T CB 0.120 69.006 68.868 0.030 0.000 0.871 263 T HN 0.091 nan 8.240 nan 0.000 0.454 264 I N 1.326 121.981 120.570 0.141 0.000 2.233 264 I HA -0.062 4.109 4.170 0.001 0.000 0.243 264 I C 2.276 178.449 176.117 0.093 0.000 1.093 264 I CA 1.461 62.859 61.300 0.164 0.000 1.380 264 I CB -0.713 37.402 38.000 0.191 0.000 1.067 264 I HN 0.273 nan 8.210 nan 0.000 0.413 265 K N 0.461 120.901 120.400 0.067 0.000 2.097 265 K HA -0.158 4.163 4.320 0.001 0.000 0.206 265 K C 1.822 178.416 176.600 -0.010 0.000 1.049 265 K CA 1.081 57.389 56.287 0.034 0.000 0.933 265 K CB -0.135 32.379 32.500 0.023 0.000 0.717 265 K HN 0.312 nan 8.250 nan 0.000 0.442 266 N N 1.068 119.756 118.700 -0.019 0.000 2.166 266 N HA -0.119 4.622 4.740 0.001 0.000 0.186 266 N C 1.814 177.239 175.510 -0.142 0.000 1.019 266 N CA 1.066 54.079 53.050 -0.062 0.000 0.856 266 N CB -0.068 38.392 38.487 -0.045 0.000 0.993 266 N HN 0.169 nan 8.380 nan 0.000 0.426 267 L N 0.218 121.362 121.223 -0.130 0.000 2.131 267 L HA -0.024 4.317 4.340 0.001 0.000 0.206 267 L C 2.102 178.787 176.870 -0.308 0.000 1.087 267 L CA 0.518 55.176 54.840 -0.303 0.000 0.767 267 L CB -0.159 41.853 42.059 -0.078 0.000 0.917 267 L HN -0.060 nan 8.230 nan 0.000 0.441 268 V N -0.256 119.603 119.914 -0.091 0.000 2.719 268 V HA -0.193 3.928 4.120 0.001 0.000 0.252 268 V C 2.347 178.420 176.094 -0.036 0.000 1.065 268 V CA 1.340 63.630 62.300 -0.016 0.000 1.086 268 V CB -0.339 31.510 31.823 0.043 0.000 0.700 268 V HN 0.376 nan 8.190 nan 0.000 0.467 269 K N 0.389 120.747 120.400 -0.069 0.000 2.305 269 K HA -0.091 4.229 4.320 0.001 0.000 0.199 269 K C 2.172 178.722 176.600 -0.084 0.000 1.047 269 K CA 0.783 57.035 56.287 -0.058 0.000 0.976 269 K CB 0.070 32.540 32.500 -0.050 0.000 0.765 269 K HN 0.389 nan 8.250 nan 0.000 0.474 270 K N -0.447 119.843 120.400 -0.183 0.000 2.186 270 K HA -0.070 4.251 4.320 0.001 0.000 0.202 270 K C 0.880 177.433 176.600 -0.078 0.000 1.052 270 K CA 0.912 57.066 56.287 -0.221 0.000 0.965 270 K CB 0.139 32.368 32.500 -0.452 0.000 0.746 270 K HN 0.230 nan 8.250 nan 0.000 0.457 271 Y N -0.344 119.942 120.300 -0.024 0.000 2.458 271 Y HA 0.166 4.717 4.550 0.001 0.000 0.256 271 Y C 1.513 177.394 175.900 -0.031 0.000 1.159 271 Y CA -0.582 57.498 58.100 -0.033 0.000 1.261 271 Y CB 1.039 39.464 38.460 -0.059 0.000 1.119 271 Y HN 0.042 nan 8.280 nan 0.000 0.524 272 S N -0.494 115.265 115.700 0.099 0.000 2.512 272 S HA -0.077 4.393 4.470 0.001 0.000 0.216 272 S C 1.621 176.232 174.600 0.018 0.000 1.006 272 S CA -0.137 58.090 58.200 0.046 0.000 0.915 272 S CB 0.174 63.383 63.200 0.014 0.000 0.824 272 S HN 0.420 nan 8.310 nan 0.000 0.497 273 Q N 0.134 119.946 119.800 0.019 0.000 2.368 273 Q HA -0.138 4.203 4.340 0.001 0.000 0.210 273 Q C 1.390 177.389 176.000 -0.002 0.000 0.982 273 Q CA 1.563 57.367 55.803 0.001 0.000 0.884 273 Q CB -0.198 28.543 28.738 0.004 0.000 0.933 273 Q HN 0.736 nan 8.270 nan 0.000 0.460 274 F N -0.581 119.375 119.950 0.010 0.000 2.720 274 F HA 0.278 4.805 4.527 0.001 0.000 0.301 274 F C 0.786 176.577 175.800 -0.014 0.000 1.103 274 F CA -0.561 57.437 58.000 -0.003 0.000 1.291 274 F CB 0.422 39.427 39.000 0.009 0.000 1.086 274 F HN -0.057 nan 8.300 nan 0.000 0.592 275 I N 2.129 122.698 120.570 -0.001 0.000 2.556 275 I HA 0.143 4.314 4.170 0.001 0.000 0.284 275 I C 0.032 176.114 176.117 -0.057 0.000 1.114 275 I CA -0.373 60.933 61.300 0.009 0.000 1.418 275 I CB 0.440 38.475 38.000 0.058 0.000 1.394 275 I HN 0.274 nan 8.210 nan 0.000 0.552 276 N N 5.244 123.846 118.700 -0.162 0.000 2.370 276 N HA 0.102 4.843 4.740 0.001 0.000 0.198 276 N C -0.482 174.696 175.510 -0.555 0.000 1.156 276 N CA 0.324 53.157 53.050 -0.363 0.000 0.839 276 N CB 0.156 38.360 38.487 -0.473 0.000 0.989 276 N HN 0.349 nan 8.380 nan 0.000 0.468 277 F N 1.239 121.158 119.950 -0.052 0.000 2.522 277 F HA 0.436 4.964 4.527 0.001 0.000 0.324 277 F C -1.912 173.832 175.800 -0.092 0.000 1.077 277 F CA -2.621 55.345 58.000 -0.056 0.000 0.944 277 F CB 1.561 40.533 39.000 -0.048 0.000 1.175 277 F HN -0.184 nan 8.300 nan 0.000 0.468 278 P HA 0.240 nan 4.420 nan 0.000 0.271 278 P C -0.750 176.380 177.300 -0.284 0.000 1.220 278 P CA 0.276 63.269 63.100 -0.179 0.000 0.768 278 P CB 1.097 32.686 31.700 -0.186 0.000 0.848 279 I N 4.387 124.723 120.570 -0.390 0.000 2.410 279 I HA 0.311 4.481 4.170 0.001 0.000 0.286 279 I C -0.255 175.667 176.117 -0.324 0.000 1.009 279 I CA -0.899 60.252 61.300 -0.249 0.000 1.111 279 I CB 1.012 38.968 38.000 -0.073 0.000 1.262 279 I HN 0.300 nan 8.210 nan 0.000 0.443 280 Y N 4.848 125.182 120.300 0.057 0.000 2.487 280 Y HA 0.651 5.202 4.550 0.001 0.000 0.337 280 Y C -0.011 176.097 175.900 0.346 0.000 1.076 280 Y CA -1.133 57.079 58.100 0.186 0.000 1.115 280 Y CB 1.837 40.407 38.460 0.184 0.000 1.235 280 Y HN 0.126 nan 8.280 nan 0.000 0.468 281 V N 1.571 121.846 119.914 0.602 0.000 2.487 281 V HA 0.083 4.203 4.120 0.001 0.000 0.298 281 V C -0.805 175.644 176.094 0.592 0.000 1.028 281 V CA -1.215 61.418 62.300 0.555 0.000 0.860 281 V CB 1.695 33.703 31.823 0.309 0.000 0.991 281 V HN 0.879 nan 8.190 nan 0.000 0.427 282 W N 6.506 128.011 121.300 0.341 0.000 2.688 282 W HA 0.235 4.895 4.660 0.001 0.000 0.402 282 W C 0.362 176.936 176.519 0.092 0.000 1.188 282 W CA 0.180 57.451 57.345 -0.123 0.000 1.561 282 W CB 0.630 29.874 29.460 -0.360 0.000 1.653 282 W HN 0.773 nan 8.180 nan 0.000 0.442 283 S N 3.196 118.742 115.700 -0.257 0.000 2.766 283 S HA 0.693 5.163 4.470 0.001 0.000 0.307 283 S C -0.188 173.920 174.600 -0.821 0.000 1.121 283 S CA -0.780 57.198 58.200 -0.369 0.000 0.980 283 S CB 1.700 64.775 63.200 -0.208 0.000 1.159 283 S HN 0.372 nan 8.310 nan 0.000 0.546 284 S N -0.997 114.106 115.700 -0.996 0.000 2.503 284 S HA 0.877 5.348 4.470 0.001 0.000 0.301 284 S C -0.564 173.629 174.600 -0.678 0.000 1.087 284 S CA -0.797 56.623 58.200 -1.300 0.000 1.042 284 S CB 1.042 63.115 63.200 -1.878 0.000 1.043 284 S HN 1.281 nan 8.310 nan 0.000 0.489 285 K N 1.225 121.299 120.400 -0.543 0.000 2.427 285 K HA 0.777 5.098 4.320 0.001 0.000 0.252 285 K C -0.238 176.218 176.600 -0.240 0.000 0.931 285 K CA -0.859 55.240 56.287 -0.312 0.000 0.793 285 K CB 1.251 33.611 32.500 -0.234 0.000 1.211 285 K HN 0.760 nan 8.250 nan 0.000 0.426 329 T N 3.141 117.696 114.554 0.003 0.000 2.747 329 T HA 0.546 4.897 4.350 0.001 0.000 0.301 329 T C 0.144 174.864 174.700 0.033 0.000 0.952 329 T CA 0.239 62.324 62.100 -0.026 0.000 0.983 329 T CB 0.335 69.212 68.868 0.016 0.000 0.930 329 T HN 0.934 nan 8.240 nan 0.000 0.494 330 V N 0.903 120.781 119.914 -0.060 0.000 2.732 330 V HA 0.829 4.949 4.120 0.001 0.000 0.310 330 V C -1.203 174.802 176.094 -0.148 0.000 1.053 330 V CA -1.321 60.988 62.300 0.015 0.000 0.957 330 V CB 1.360 33.168 31.823 -0.025 0.000 1.018 330 V HN 0.768 nan 8.190 nan 0.000 0.452 331 W N 1.504 122.621 121.300 -0.305 0.000 2.666 331 W HA 0.824 5.484 4.660 0.000 0.000 0.334 331 W C -0.306 175.610 176.519 -1.005 0.000 1.051 331 W CA 0.008 56.943 57.345 -0.683 0.000 1.224 331 W CB 1.606 30.654 29.460 -0.687 0.000 1.405 331 W HN 0.949 nan 8.180 nan 0.000 0.513 332 D N 0.055 119.763 120.400 -1.152 0.000 2.710 332 D HA 0.277 4.917 4.640 0.001 0.000 0.276 332 D C -1.824 174.076 176.300 -0.667 0.000 1.267 332 D CA -0.869 52.572 54.000 -0.933 0.000 0.772 332 D CB 0.859 41.486 40.800 -0.287 0.000 1.299 332 D HN 0.269 nan 8.370 nan 0.000 0.421 333 W N 1.555 122.875 121.300 0.033 0.000 2.308 333 W HA 0.271 4.932 4.660 0.002 0.000 0.324 333 W C 0.591 177.186 176.519 0.126 0.000 1.387 333 W CA -0.177 57.268 57.345 0.166 0.000 1.250 333 W CB 0.486 29.981 29.460 0.058 0.000 1.257 333 W HN 0.182 nan 8.180 nan 0.000 0.554 334 E N 4.157 124.622 120.200 0.441 0.000 2.145 334 E HA 0.216 4.567 4.350 0.001 0.000 0.270 334 E C -0.988 175.843 176.600 0.385 0.000 0.906 334 E CA -1.140 55.438 56.400 0.296 0.000 0.761 334 E CB 1.044 30.815 29.700 0.118 0.000 1.116 334 E HN 0.359 nan 8.360 nan 0.000 0.408 335 L N 4.509 125.940 121.223 0.346 0.000 2.461 335 L HA 0.067 4.407 4.340 0.001 0.000 0.272 335 L C 0.341 177.210 176.870 -0.003 0.000 1.197 335 L CA 0.682 55.568 54.840 0.076 0.000 0.836 335 L CB 0.684 42.761 42.059 0.029 0.000 1.105 335 L HN 0.787 nan 8.230 nan 0.000 0.477 336 M N 3.615 123.155 119.600 -0.100 0.000 2.347 336 M HA 0.282 4.763 4.480 0.001 0.000 0.324 336 M C -0.631 175.628 176.300 -0.068 0.000 1.028 336 M CA -0.070 55.200 55.300 -0.050 0.000 0.988 336 M CB -0.949 31.639 32.600 -0.020 0.000 1.528 336 M HN 0.827 nan 8.290 nan 0.000 0.550 337 N N 0.000 118.640 118.700 -0.101 0.000 1.763 337 N HA 0.000 4.741 4.740 0.001 0.000 0.220 337 N CA 0.000 53.003 53.050 -0.079 0.000 0.885 337 N CB 0.000 38.444 38.487 -0.072 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667