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 1ep6_1_A DATA FIRST_RESID 119 DATA SEQUENCE VMKLESDKTF PIMLEGKING YACVVGGKLF RPMHVEGKID NDVLAALKTK DATA SEQUENCE KASKYDLEYA DVPQNMRADT FKYTHEKPQG YYSWHHGAVQ YENGRFTVPK DATA SEQUENCE GVGAKGDSGR PILDNQGRVV AIVLGGVNEG SRTALSVVMW NEKGVTVKYT DATA SEQUENCE PENCEQW 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 119 V HA 0.000 nan 4.120 nan 0.000 0.244 119 V C 0.000 176.093 176.094 -0.002 0.000 1.182 119 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 119 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 120 M N 2.338 121.937 119.600 -0.002 0.000 2.408 120 M HA 0.172 4.652 4.480 0.001 0.000 0.363 120 M C 0.200 176.498 176.300 -0.004 0.000 1.636 120 M CA 0.865 56.164 55.300 -0.002 0.000 1.029 120 M CB 0.021 32.620 32.600 -0.002 0.000 2.068 120 M HN 0.468 nan 8.290 nan 0.000 0.466 121 K N 5.793 126.191 120.400 -0.004 0.000 2.281 121 K HA 0.304 4.625 4.320 0.001 0.000 0.272 121 K C -0.099 176.497 176.600 -0.007 0.000 1.048 121 K CA -0.398 55.885 56.287 -0.006 0.000 0.898 121 K CB 0.677 33.173 32.500 -0.007 0.000 1.128 121 K HN 0.858 nan 8.250 nan 0.000 0.460 122 L N 2.219 123.437 121.223 -0.008 0.000 2.590 122 L HA 0.211 4.551 4.340 0.001 0.000 0.227 122 L C 0.223 177.085 176.870 -0.012 0.000 1.099 122 L CA 0.021 54.856 54.840 -0.008 0.000 0.872 122 L CB 0.349 42.404 42.059 -0.006 0.000 1.088 122 L HN 0.550 nan 8.230 nan 0.000 0.479 123 E N 0.066 120.255 120.200 -0.019 0.000 2.171 123 E HA 0.322 4.672 4.350 0.001 0.000 0.271 123 E C -0.674 175.900 176.600 -0.044 0.000 0.916 123 E CA -0.295 56.087 56.400 -0.031 0.000 0.774 123 E CB 1.513 31.194 29.700 -0.031 0.000 1.128 123 E HN -0.116 nan 8.360 nan 0.000 0.403 124 S N 3.074 118.743 115.700 -0.053 0.000 2.601 124 S HA 0.221 4.692 4.470 0.001 0.000 0.271 124 S C -0.629 173.897 174.600 -0.123 0.000 1.305 124 S CA -0.697 57.470 58.200 -0.055 0.000 1.022 124 S CB 0.477 63.665 63.200 -0.021 0.000 0.940 124 S HN 0.514 nan 8.310 nan 0.000 0.525 125 D N 1.421 121.732 120.400 -0.148 0.000 2.399 125 D HA 0.198 4.839 4.640 0.001 0.000 0.241 125 D C 0.601 176.646 176.300 -0.425 0.000 1.133 125 D CA 0.289 54.087 54.000 -0.337 0.000 0.890 125 D CB 0.587 41.090 40.800 -0.494 0.000 1.201 125 D HN 0.439 nan 8.370 nan 0.000 0.432 126 K N -0.644 119.446 120.400 -0.516 0.000 2.481 126 K HA 0.107 4.428 4.320 0.001 0.000 0.210 126 K C 0.004 176.527 176.600 -0.128 0.000 1.161 126 K CA -0.034 56.003 56.287 -0.416 0.000 1.023 126 K CB 0.965 32.783 32.500 -1.137 0.000 0.971 126 K HN 0.508 nan 8.250 nan 0.000 0.577 127 T N -1.420 112.934 114.554 -0.334 0.000 2.886 127 T HA 0.665 5.015 4.350 0.001 0.000 0.292 127 T C -0.867 173.656 174.700 -0.295 0.000 1.012 127 T CA -0.722 61.382 62.100 0.006 0.000 0.982 127 T CB 0.979 69.917 68.868 0.117 0.000 1.018 127 T HN -0.131 nan 8.240 nan 0.000 0.451 128 F N 2.955 123.060 119.950 0.258 0.000 2.547 128 F HA 0.576 5.103 4.527 0.001 0.000 0.316 128 F C -2.373 173.505 175.800 0.130 0.000 1.121 128 F CA -2.653 55.457 58.000 0.183 0.000 0.911 128 F CB 2.086 41.141 39.000 0.091 0.000 1.179 128 F HN 0.389 nan 8.300 nan 0.000 0.443 129 P HA 0.225 nan 4.420 nan 0.000 0.271 129 P C -0.543 176.638 177.300 -0.198 0.000 1.218 129 P CA 0.072 62.914 63.100 -0.431 0.000 0.780 129 P CB 1.423 32.866 31.700 -0.428 0.000 0.901 130 I N 3.320 123.730 120.570 -0.267 0.000 2.328 130 I HA 0.246 4.416 4.170 0.001 0.000 0.287 130 I C 0.718 176.761 176.117 -0.124 0.000 1.012 130 I CA -0.775 60.452 61.300 -0.122 0.000 1.195 130 I CB 0.948 38.903 38.000 -0.076 0.000 1.350 130 I HN 0.092 nan 8.210 nan 0.000 0.464 131 M N 7.120 126.672 119.600 -0.080 0.000 2.274 131 M HA 0.450 4.931 4.480 0.001 0.000 0.344 131 M C -0.571 175.704 176.300 -0.042 0.000 1.161 131 M CA -0.490 54.772 55.300 -0.063 0.000 1.126 131 M CB 1.550 34.123 32.600 -0.045 0.000 1.522 131 M HN 0.395 nan 8.290 nan 0.000 0.461 132 L N 2.552 123.755 121.223 -0.033 0.000 2.611 132 L HA 0.320 4.660 4.340 0.001 0.000 0.263 132 L C 0.166 177.028 176.870 -0.013 0.000 0.969 132 L CA 0.784 55.613 54.840 -0.019 0.000 0.894 132 L CB 1.052 43.104 42.059 -0.013 0.000 1.229 132 L HN 1.006 nan 8.230 nan 0.000 0.416 133 E N 2.449 122.643 120.200 -0.010 0.000 2.513 133 E HA -0.121 4.230 4.350 0.001 0.000 0.257 133 E C 1.361 177.956 176.600 -0.009 0.000 1.098 133 E CA 1.598 57.994 56.400 -0.007 0.000 0.752 133 E CB -2.270 27.429 29.700 -0.002 0.000 1.324 133 E HN 2.325 nan 8.360 nan 0.000 0.403 134 G N -1.825 106.967 108.800 -0.013 0.000 2.225 134 G HA2 -0.269 3.692 3.960 0.001 0.000 0.254 134 G HA3 -0.269 3.692 3.960 0.001 0.000 0.254 134 G C 0.538 175.427 174.900 -0.019 0.000 0.988 134 G CA 0.943 46.035 45.100 -0.014 0.000 0.625 134 G HN 1.244 nan 8.290 nan 0.000 0.527 135 K N -0.073 120.314 120.400 -0.021 0.000 2.185 135 K HA 0.732 5.053 4.320 0.001 0.000 0.240 135 K C 0.059 176.629 176.600 -0.050 0.000 0.983 135 K CA -1.042 55.229 56.287 -0.027 0.000 0.873 135 K CB 1.797 34.287 32.500 -0.016 0.000 1.118 135 K HN 0.139 nan 8.250 nan 0.000 0.441 136 I N 2.191 122.721 120.570 -0.066 0.000 2.379 136 I HA -0.014 4.157 4.170 0.001 0.000 0.290 136 I C 0.786 176.846 176.117 -0.094 0.000 1.063 136 I CA 0.023 61.243 61.300 -0.133 0.000 1.351 136 I CB 0.574 38.469 38.000 -0.174 0.000 1.410 136 I HN 0.667 nan 8.210 nan 0.000 0.505 137 N N 4.011 122.654 118.700 -0.096 0.000 2.322 137 N HA 0.218 4.959 4.740 0.001 0.000 0.181 137 N C 0.134 175.642 175.510 -0.004 0.000 1.088 137 N CA 0.329 53.362 53.050 -0.027 0.000 0.885 137 N CB 0.743 39.221 38.487 -0.014 0.000 1.013 137 N HN 0.790 nan 8.380 nan 0.000 0.472 138 G N -1.778 106.968 108.800 -0.091 0.000 2.340 138 G HA2 0.353 4.313 3.960 0.001 0.000 0.299 138 G HA3 0.353 4.313 3.960 0.001 0.000 0.299 138 G C -2.165 172.643 174.900 -0.154 0.000 1.291 138 G CA -0.691 44.420 45.100 0.018 0.000 0.841 138 G HN 0.000 nan 8.290 nan 0.000 0.500 139 Y N -0.635 119.727 120.300 0.103 0.000 2.553 139 Y HA 0.773 5.324 4.550 0.001 0.000 0.347 139 Y C 0.501 176.503 175.900 0.170 0.000 1.019 139 Y CA -0.200 57.979 58.100 0.130 0.000 1.032 139 Y CB 2.491 41.025 38.460 0.124 0.000 1.284 139 Y HN 0.919 nan 8.280 nan 0.000 0.466 140 A N 0.937 123.986 122.820 0.381 0.000 2.354 140 A HA 0.909 5.230 4.320 0.001 0.000 0.321 140 A C -0.865 177.002 177.584 0.473 0.000 1.125 140 A CA -0.492 51.755 52.037 0.351 0.000 0.799 140 A CB 0.698 19.844 19.000 0.243 0.000 1.293 140 A HN 1.121 nan 8.150 nan 0.000 0.452 141 C N -0.287 119.291 119.300 0.463 0.000 3.173 141 C HA 0.845 5.305 4.460 0.001 0.000 0.310 141 C C -0.544 174.747 174.990 0.502 0.000 1.306 141 C CA -0.401 58.928 59.018 0.518 0.000 1.426 141 C CB 0.731 28.766 27.740 0.492 0.000 1.800 141 C HN 1.584 nan 8.230 nan 0.000 0.470 142 V N 0.821 121.017 119.914 0.471 0.000 2.370 142 V HA 0.889 5.010 4.120 0.001 0.000 0.283 142 V C -0.466 175.870 176.094 0.404 0.000 1.023 142 V CA -0.228 62.291 62.300 0.364 0.000 0.857 142 V CB 0.692 32.665 31.823 0.250 0.000 0.985 142 V HN 0.948 nan 8.190 nan 0.000 0.443 143 V N 3.805 123.972 119.914 0.420 0.000 2.760 143 V HA 0.804 4.925 4.120 0.001 0.000 0.309 143 V C 1.031 177.272 176.094 0.246 0.000 1.077 143 V CA 0.073 62.584 62.300 0.353 0.000 0.910 143 V CB 1.402 33.358 31.823 0.221 0.000 1.008 143 V HN 1.529 nan 8.190 nan 0.000 0.424 144 G N 2.809 111.762 108.800 0.255 0.000 2.341 144 G HA2 0.059 4.019 3.960 0.001 0.000 0.292 144 G HA3 0.059 4.019 3.960 0.001 0.000 0.292 144 G C 1.268 176.259 174.900 0.152 0.000 1.021 144 G CA 1.075 46.331 45.100 0.260 0.000 0.905 144 G HN 2.516 nan 8.290 nan 0.000 0.508 145 G N -1.777 107.104 108.800 0.134 0.000 2.184 145 G HA2 -0.296 3.664 3.960 0.001 0.000 0.264 145 G HA3 -0.296 3.664 3.960 0.001 0.000 0.264 145 G C 0.348 175.277 174.900 0.049 0.000 0.975 145 G CA 1.326 46.475 45.100 0.082 0.000 0.642 145 G HN 1.017 nan 8.290 nan 0.000 0.536 146 K N -0.627 119.805 120.400 0.053 0.000 2.267 146 K HA 0.708 5.029 4.320 0.001 0.000 0.246 146 K C -0.649 175.910 176.600 -0.068 0.000 0.954 146 K CA -1.080 55.159 56.287 -0.080 0.000 0.824 146 K CB 2.340 34.672 32.500 -0.280 0.000 1.167 146 K HN 0.158 nan 8.250 nan 0.000 0.431 147 L N 2.409 123.544 121.223 -0.146 0.000 2.289 147 L HA 0.503 4.844 4.340 0.001 0.000 0.285 147 L C -1.525 175.254 176.870 -0.153 0.000 1.049 147 L CA 0.075 54.899 54.840 -0.026 0.000 0.804 147 L CB 0.312 42.352 42.059 -0.032 0.000 1.195 147 L HN 0.412 nan 8.230 nan 0.000 0.428 148 F N 4.674 124.739 119.950 0.192 0.000 2.522 148 F HA 0.704 5.231 4.527 0.001 0.000 0.324 148 F C 0.055 175.962 175.800 0.178 0.000 1.077 148 F CA -0.547 57.578 58.000 0.208 0.000 0.944 148 F CB 1.666 40.796 39.000 0.217 0.000 1.175 148 F HN 0.474 nan 8.300 nan 0.000 0.468 149 R N 3.144 123.845 120.500 0.336 0.000 2.584 149 R HA 0.468 4.809 4.340 0.001 0.000 0.276 149 R C -3.341 173.064 176.300 0.175 0.000 1.046 149 R CA -1.973 54.254 56.100 0.212 0.000 0.906 149 R CB 2.473 32.844 30.300 0.119 0.000 1.215 149 R HN 0.244 nan 8.270 nan 0.000 0.449 150 P HA 0.099 nan 4.420 nan 0.000 0.271 150 P C 0.495 177.785 177.300 -0.016 0.000 1.220 150 P CA 0.049 63.178 63.100 0.047 0.000 0.768 150 P CB 0.653 32.307 31.700 -0.077 0.000 0.848 151 M N 2.918 122.555 119.600 0.063 0.000 2.117 151 M HA -0.194 4.286 4.480 0.001 0.000 0.262 151 M C 2.012 178.333 176.300 0.035 0.000 1.065 151 M CA 1.674 57.007 55.300 0.055 0.000 1.114 151 M CB -0.566 32.089 32.600 0.091 0.000 1.361 151 M HN 0.569 nan 8.290 nan 0.000 0.408 152 H N -1.315 117.793 119.070 0.063 0.000 2.543 152 H HA 0.061 4.618 4.556 0.001 0.000 0.286 152 H C 0.060 175.427 175.328 0.065 0.000 1.037 152 H CA 0.491 56.572 56.048 0.055 0.000 1.250 152 H CB -0.823 28.971 29.762 0.053 0.000 1.373 152 H HN 0.173 nan 8.280 nan 0.000 0.580 153 V N 2.468 122.147 119.914 -0.392 0.000 2.461 153 V HA 0.118 4.239 4.120 0.001 0.000 0.275 153 V C 0.357 176.409 176.094 -0.071 0.000 1.047 153 V CA -0.300 61.863 62.300 -0.228 0.000 0.955 153 V CB 1.724 33.407 31.823 -0.233 0.000 0.988 153 V HN 0.339 nan 8.190 nan 0.000 0.471 154 E N 2.258 122.445 120.200 -0.022 0.000 2.221 154 E HA 0.761 5.112 4.350 0.001 0.000 0.268 154 E C 0.162 176.753 176.600 -0.015 0.000 0.933 154 E CA 0.013 56.407 56.400 -0.010 0.000 0.809 154 E CB 2.307 32.011 29.700 0.007 0.000 1.190 154 E HN 0.959 nan 8.360 nan 0.000 0.406 155 G N 1.642 110.432 108.800 -0.016 0.000 2.353 155 G HA2 -0.067 3.894 3.960 0.001 0.000 0.424 155 G HA3 -0.067 3.894 3.960 0.001 0.000 0.424 155 G C -1.456 173.429 174.900 -0.025 0.000 1.320 155 G CA -0.931 44.156 45.100 -0.021 0.000 0.995 155 G HN 0.385 nan 8.290 nan 0.000 0.580 156 K N 0.135 120.519 120.400 -0.027 0.000 2.185 156 K HA 0.635 4.956 4.320 0.001 0.000 0.269 156 K C 0.612 177.194 176.600 -0.030 0.000 0.987 156 K CA -0.841 55.429 56.287 -0.028 0.000 0.865 156 K CB 0.733 33.218 32.500 -0.025 0.000 1.090 156 K HN 0.437 nan 8.250 nan 0.000 0.450 157 I N 3.143 123.695 120.570 -0.030 0.000 2.683 157 I HA -0.108 4.062 4.170 0.001 0.000 0.286 157 I C 0.518 176.624 176.117 -0.018 0.000 1.175 157 I CA 0.330 61.616 61.300 -0.023 0.000 1.429 157 I CB 0.417 38.386 38.000 -0.052 0.000 1.371 157 I HN 0.666 nan 8.210 nan 0.000 0.569 158 D N 6.897 127.308 120.400 0.019 0.000 2.801 158 D HA 0.052 4.693 4.640 0.001 0.000 0.232 158 D C -0.469 175.867 176.300 0.061 0.000 1.128 158 D CA 0.304 54.325 54.000 0.035 0.000 1.003 158 D CB -0.170 40.656 40.800 0.044 0.000 1.110 158 D HN 0.436 nan 8.370 nan 0.000 0.477 159 N N 1.724 120.418 118.700 -0.010 0.000 2.905 159 N HA -0.019 4.722 4.740 0.001 0.000 0.255 159 N C -0.233 175.227 175.510 -0.082 0.000 1.199 159 N CA -0.299 52.722 53.050 -0.048 0.000 0.911 159 N CB 1.081 39.459 38.487 -0.183 0.000 1.550 159 N HN -0.123 nan 8.380 nan 0.000 0.599 160 D N 1.614 121.985 120.400 -0.049 0.000 2.116 160 D HA -0.130 4.510 4.640 0.001 0.000 0.193 160 D C 1.886 178.146 176.300 -0.066 0.000 0.998 160 D CA 1.515 55.485 54.000 -0.049 0.000 0.836 160 D CB 0.459 41.241 40.800 -0.030 0.000 0.951 160 D HN 0.351 nan 8.370 nan 0.000 0.449 161 V N 0.437 120.306 119.914 -0.076 0.000 2.343 161 V HA -0.209 3.912 4.120 0.001 0.000 0.247 161 V C 2.358 178.385 176.094 -0.112 0.000 1.051 161 V CA 1.285 63.536 62.300 -0.082 0.000 1.036 161 V CB -0.435 31.343 31.823 -0.075 0.000 0.654 161 V HN 0.276 nan 8.190 nan 0.000 0.451 162 L N 0.010 121.129 121.223 -0.173 0.000 2.156 162 L HA -0.049 4.292 4.340 0.001 0.000 0.208 162 L C 2.639 179.426 176.870 -0.138 0.000 1.095 162 L CA 1.275 55.995 54.840 -0.199 0.000 0.770 162 L CB -0.762 41.078 42.059 -0.365 0.000 0.914 162 L HN 0.355 nan 8.230 nan 0.000 0.439 163 A N 0.005 122.755 122.820 -0.117 0.000 2.125 163 A HA -0.022 4.298 4.320 0.001 0.000 0.219 163 A C 2.298 179.843 177.584 -0.064 0.000 1.156 163 A CA 1.519 53.508 52.037 -0.079 0.000 0.671 163 A CB -0.374 18.588 19.000 -0.063 0.000 0.794 163 A HN 0.399 nan 8.150 nan 0.000 0.459 164 A N -0.804 121.977 122.820 -0.065 0.000 2.220 164 A HA 0.452 4.773 4.320 0.001 0.000 0.211 164 A C 0.786 178.337 177.584 -0.054 0.000 1.176 164 A CA -0.321 51.684 52.037 -0.053 0.000 0.834 164 A CB -0.188 18.785 19.000 -0.046 0.000 0.868 164 A HN 0.390 nan 8.150 nan 0.000 0.488 165 L N 1.273 122.457 121.223 -0.065 0.000 2.455 165 L HA 0.263 4.604 4.340 0.001 0.000 0.272 165 L C 0.940 177.771 176.870 -0.066 0.000 1.174 165 L CA -0.195 54.606 54.840 -0.064 0.000 0.869 165 L CB 0.127 42.142 42.059 -0.073 0.000 1.130 165 L HN 0.320 nan 8.230 nan 0.000 0.474 166 K N 2.239 122.602 120.400 -0.063 0.000 2.383 166 K HA 0.375 4.695 4.320 0.001 0.000 0.286 166 K C 0.307 176.848 176.600 -0.098 0.000 1.051 166 K CA -0.285 55.960 56.287 -0.070 0.000 0.974 166 K CB 0.025 32.490 32.500 -0.059 0.000 0.968 166 K HN 0.724 nan 8.250 nan 0.000 0.475 167 T N -0.756 113.728 114.554 -0.117 0.000 2.907 167 T HA 0.561 4.912 4.350 0.001 0.000 0.284 167 T C -0.110 174.443 174.700 -0.245 0.000 1.004 167 T CA -0.872 61.118 62.100 -0.183 0.000 1.063 167 T CB 1.300 70.074 68.868 -0.156 0.000 0.992 167 T HN 0.503 nan 8.240 nan 0.000 0.483 168 K N 1.483 121.614 120.400 -0.449 0.000 2.183 168 K HA 0.536 4.857 4.320 0.001 0.000 0.274 168 K C -0.853 175.420 176.600 -0.544 0.000 1.009 168 K CA -0.553 55.434 56.287 -0.501 0.000 0.888 168 K CB 0.896 33.003 32.500 -0.655 0.000 1.078 168 K HN 0.494 nan 8.250 nan 0.000 0.459 169 K N 1.722 121.972 120.400 -0.250 0.000 2.098 169 K HA 0.711 5.032 4.320 0.001 0.000 0.258 169 K C -1.014 175.587 176.600 0.003 0.000 0.973 169 K CA -0.448 55.773 56.287 -0.109 0.000 0.898 169 K CB 1.988 34.457 32.500 -0.052 0.000 1.057 169 K HN 0.587 nan 8.250 nan 0.000 0.447 170 A N 1.518 124.399 122.820 0.102 0.000 3.156 170 A HA 0.268 4.588 4.320 0.001 0.000 0.311 170 A C 0.366 177.988 177.584 0.062 0.000 1.129 170 A CA -0.595 51.531 52.037 0.149 0.000 0.809 170 A CB 0.044 19.289 19.000 0.409 0.000 1.257 170 A HN 0.573 nan 8.150 nan 0.000 0.491 171 S N 0.913 116.611 115.700 -0.004 0.000 2.381 171 S HA -0.273 4.198 4.470 0.001 0.000 0.230 171 S C 2.023 176.570 174.600 -0.089 0.000 1.052 171 S CA 2.006 60.190 58.200 -0.026 0.000 1.068 171 S CB -0.212 62.965 63.200 -0.038 0.000 0.918 171 S HN 0.800 nan 8.310 nan 0.000 0.448 172 K N 0.084 120.344 120.400 -0.232 0.000 2.089 172 K HA -0.193 4.128 4.320 0.001 0.000 0.210 172 K C 1.152 177.538 176.600 -0.356 0.000 1.048 172 K CA 1.718 57.764 56.287 -0.402 0.000 0.926 172 K CB -0.201 31.854 32.500 -0.742 0.000 0.714 172 K HN 0.486 nan 8.250 nan 0.000 0.448 173 Y N 0.038 120.357 120.300 0.032 0.000 2.457 173 Y HA 0.108 4.659 4.550 0.001 0.000 0.263 173 Y C 0.193 176.120 175.900 0.044 0.000 1.164 173 Y CA -0.199 57.911 58.100 0.018 0.000 1.274 173 Y CB -0.031 38.439 38.460 0.017 0.000 1.097 173 Y HN 0.198 nan 8.280 nan 0.000 0.523 174 D N 0.627 121.118 120.400 0.152 0.000 2.751 174 D HA -0.221 4.420 4.640 0.001 0.000 0.233 174 D C -0.902 175.518 176.300 0.199 0.000 1.149 174 D CA 0.635 54.729 54.000 0.157 0.000 0.682 174 D CB -1.098 39.797 40.800 0.158 0.000 1.068 174 D HN 0.336 nan 8.370 nan 0.000 0.429 175 L N 0.319 121.692 121.223 0.250 0.000 2.386 175 L HA 0.509 4.850 4.340 0.001 0.000 0.271 175 L C 0.415 177.476 176.870 0.318 0.000 0.993 175 L CA -0.844 54.185 54.840 0.316 0.000 0.819 175 L CB 2.001 44.309 42.059 0.414 0.000 1.294 175 L HN -0.039 nan 8.230 nan 0.000 0.414 176 E N 2.062 122.415 120.200 0.255 0.000 2.227 176 E HA 0.592 4.943 4.350 0.001 0.000 0.268 176 E C -1.822 174.847 176.600 0.116 0.000 0.907 176 E CA -0.571 55.877 56.400 0.080 0.000 0.786 176 E CB 2.610 32.316 29.700 0.010 0.000 1.191 176 E HN 0.409 nan 8.360 nan 0.000 0.411 177 Y N -0.771 119.486 120.300 -0.071 0.000 2.656 177 Y HA 0.811 5.361 4.550 0.000 0.000 0.334 177 Y C -1.552 174.222 175.900 -0.209 0.000 1.179 177 Y CA -1.224 56.710 58.100 -0.277 0.000 1.050 177 Y CB 1.004 39.105 38.460 -0.599 0.000 1.308 177 Y HN 0.529 nan 8.280 nan 0.000 0.456 178 A N 0.948 123.724 122.820 -0.074 0.000 2.604 178 A HA 0.515 4.835 4.320 0.001 0.000 0.295 178 A C -1.822 175.739 177.584 -0.039 0.000 1.067 178 A CA -0.961 51.042 52.037 -0.056 0.000 0.683 178 A CB 1.198 20.142 19.000 -0.093 0.000 1.281 178 A HN 0.735 nan 8.150 nan 0.000 0.407 179 D N 0.928 121.323 120.400 -0.008 0.000 2.414 179 D HA 0.325 4.966 4.640 0.001 0.000 0.242 179 D C 0.196 176.482 176.300 -0.024 0.000 1.129 179 D CA 0.378 54.372 54.000 -0.010 0.000 0.885 179 D CB 1.382 42.187 40.800 0.008 0.000 1.198 179 D HN 0.220 nan 8.370 nan 0.000 0.437 180 V N 3.998 123.902 119.914 -0.016 0.000 2.649 180 V HA 0.169 4.290 4.120 0.001 0.000 0.292 180 V C -1.722 174.364 176.094 -0.013 0.000 1.055 180 V CA -1.288 61.001 62.300 -0.019 0.000 1.023 180 V CB 1.111 32.935 31.823 0.001 0.000 0.992 180 V HN 0.490 nan 8.190 nan 0.000 0.480 181 P HA 0.010 nan 4.420 nan 0.000 0.268 181 P C 0.294 177.592 177.300 -0.004 0.000 1.204 181 P CA -0.014 63.077 63.100 -0.014 0.000 0.768 181 P CB 0.837 32.524 31.700 -0.022 0.000 0.842 182 Q N 4.853 124.653 119.800 0.000 0.000 2.224 182 Q HA -0.273 4.067 4.340 0.001 0.000 0.213 182 Q C 1.554 177.558 176.000 0.006 0.000 0.998 182 Q CA 2.769 58.576 55.803 0.005 0.000 0.895 182 Q CB -1.226 27.515 28.738 0.005 0.000 0.926 182 Q HN 0.710 nan 8.270 nan 0.000 0.417 183 N N -2.005 116.696 118.700 0.003 0.000 2.635 183 N HA -0.132 4.609 4.740 0.001 0.000 0.191 183 N C 1.116 176.631 175.510 0.008 0.000 1.155 183 N CA 1.108 54.160 53.050 0.004 0.000 0.927 183 N CB -0.075 38.412 38.487 0.001 0.000 0.976 183 N HN 0.324 nan 8.380 nan 0.000 0.448 184 M N -1.836 117.770 119.600 0.010 0.000 2.211 184 M HA 0.211 4.692 4.480 0.001 0.000 0.338 184 M C 2.428 178.742 176.300 0.024 0.000 0.893 184 M CA -0.017 55.294 55.300 0.018 0.000 1.096 184 M CB 0.596 33.205 32.600 0.016 0.000 1.923 184 M HN 0.273 nan 8.290 nan 0.000 0.656 185 R N 1.226 121.740 120.500 0.022 0.000 2.113 185 R HA -0.067 4.273 4.340 0.001 0.000 0.244 185 R C 2.046 178.367 176.300 0.035 0.000 1.142 185 R CA 2.357 58.475 56.100 0.030 0.000 0.953 185 R CB -1.881 28.434 30.300 0.026 0.000 0.860 185 R HN 0.524 nan 8.270 nan 0.000 0.438 186 A N 2.091 124.926 122.820 0.025 0.000 1.930 186 A HA -0.066 4.255 4.320 0.001 0.000 0.217 186 A C 1.447 179.043 177.584 0.019 0.000 1.175 186 A CA 1.407 53.457 52.037 0.022 0.000 0.627 186 A CB -0.451 18.558 19.000 0.015 0.000 0.815 186 A HN 0.806 nan 8.150 nan 0.000 0.443 187 D N 0.135 120.543 120.400 0.014 0.000 2.896 187 D HA 0.321 4.962 4.640 0.001 0.000 0.240 187 D C 0.118 176.408 176.300 -0.017 0.000 1.193 187 D CA 0.317 54.315 54.000 -0.004 0.000 0.983 187 D CB -0.278 40.518 40.800 -0.006 0.000 1.074 187 D HN 0.250 nan 8.370 nan 0.000 0.496 188 T N -2.904 111.650 114.554 0.000 0.000 2.906 188 T HA 0.498 4.849 4.350 0.001 0.000 0.295 188 T C -0.098 174.634 174.700 0.055 0.000 1.075 188 T CA -1.043 61.062 62.100 0.009 0.000 1.005 188 T CB 0.756 69.686 68.868 0.104 0.000 1.136 188 T HN -0.025 nan 8.240 nan 0.000 0.498 189 F N 1.436 121.451 119.950 0.109 0.000 2.626 189 F HA 0.432 4.960 4.527 0.001 0.000 0.354 189 F C 1.068 176.927 175.800 0.098 0.000 1.168 189 F CA 0.005 58.059 58.000 0.090 0.000 1.368 189 F CB 0.355 39.413 39.000 0.096 0.000 1.092 189 F HN 0.531 nan 8.300 nan 0.000 0.612 190 K N 2.052 122.634 120.400 0.304 0.000 2.130 190 K HA 0.404 4.724 4.320 0.001 0.000 0.268 190 K C -1.177 175.474 176.600 0.084 0.000 0.983 190 K CA -0.407 55.954 56.287 0.122 0.000 0.893 190 K CB 0.788 33.306 32.500 0.029 0.000 1.066 190 K HN 0.463 nan 8.250 nan 0.000 0.450 191 Y N -1.506 118.702 120.300 -0.153 0.000 2.630 191 Y HA 0.832 5.383 4.550 0.000 0.000 0.337 191 Y C -0.129 175.642 175.900 -0.215 0.000 1.051 191 Y CA -1.056 56.871 58.100 -0.290 0.000 1.121 191 Y CB 1.942 39.992 38.460 -0.684 0.000 1.299 191 Y HN 0.486 nan 8.280 nan 0.000 0.498 192 T N -1.049 113.448 114.554 -0.094 0.000 2.792 192 T HA 0.229 4.580 4.350 0.001 0.000 0.303 192 T C -0.424 174.336 174.700 0.101 0.000 1.310 192 T CA -0.349 61.705 62.100 -0.075 0.000 1.007 192 T CB 0.928 69.719 68.868 -0.128 0.000 1.335 192 T HN 1.028 nan 8.240 nan 0.000 0.504 193 H N 0.300 119.410 119.070 0.067 0.000 2.648 193 H HA 0.389 4.945 4.556 0.001 0.000 0.265 193 H C -0.140 175.224 175.328 0.061 0.000 0.961 193 H CA -0.240 55.878 56.048 0.117 0.000 1.185 193 H CB 0.130 29.958 29.762 0.110 0.000 1.449 193 H HN 0.586 nan 8.280 nan 0.000 0.523 194 E N 2.450 122.307 120.200 -0.572 0.000 2.406 194 E HA 0.104 4.454 4.350 0.001 0.000 0.258 194 E C -0.431 176.111 176.600 -0.098 0.000 1.043 194 E CA 0.235 56.428 56.400 -0.346 0.000 0.929 194 E CB 0.652 30.183 29.700 -0.282 0.000 0.969 194 E HN 0.380 nan 8.360 nan 0.000 0.462 195 K N 3.954 124.328 120.400 -0.043 0.000 3.207 195 K HA 0.208 4.529 4.320 0.001 0.000 0.166 195 K C -2.493 174.215 176.600 0.179 0.000 1.079 195 K CA -1.286 54.966 56.287 -0.057 0.000 0.818 195 K CB 1.089 33.335 32.500 -0.423 0.000 0.967 195 K HN 0.388 nan 8.250 nan 0.000 0.594 196 P HA -0.024 nan 4.420 nan 0.000 0.271 196 P C -0.389 177.081 177.300 0.282 0.000 1.216 196 P CA -0.072 63.142 63.100 0.189 0.000 0.776 196 P CB 0.754 32.522 31.700 0.112 0.000 0.881 197 Q N 0.776 120.668 119.800 0.154 0.000 2.333 197 Q HA 0.352 4.692 4.340 0.001 0.000 0.299 197 Q C 0.904 176.952 176.000 0.080 0.000 1.067 197 Q CA 1.026 56.868 55.803 0.064 0.000 0.943 197 Q CB 0.116 28.799 28.738 -0.092 0.000 1.233 197 Q HN 0.870 nan 8.270 nan 0.000 0.401 198 G N 1.064 109.881 108.800 0.028 0.000 2.480 198 G HA2 0.038 3.999 3.960 0.001 0.000 0.109 198 G HA3 0.038 3.999 3.960 0.001 0.000 0.109 198 G C -1.993 172.784 174.900 -0.205 0.000 1.172 198 G CA -0.795 44.280 45.100 -0.041 0.000 1.091 198 G HN 0.476 nan 8.290 nan 0.000 0.464 199 Y N -0.675 119.618 120.300 -0.011 0.000 2.545 199 Y HA 0.828 5.379 4.550 0.001 0.000 0.348 199 Y C -0.448 175.265 175.900 -0.312 0.000 1.002 199 Y CA -0.644 57.481 58.100 0.041 0.000 1.039 199 Y CB 2.275 40.755 38.460 0.034 0.000 1.271 199 Y HN 0.628 nan 8.280 nan 0.000 0.467 200 Y N -0.555 119.909 120.300 0.273 0.000 2.876 200 Y HA 0.707 5.257 4.550 0.001 0.000 0.317 200 Y C -0.296 175.701 175.900 0.162 0.000 1.369 200 Y CA -1.193 57.005 58.100 0.164 0.000 1.101 200 Y CB 1.797 40.324 38.460 0.111 0.000 1.346 200 Y HN 0.474 nan 8.280 nan 0.000 0.505 201 S N 0.500 116.367 115.700 0.279 0.000 2.588 201 S HA 0.828 5.298 4.470 0.001 0.000 0.275 201 S C -1.791 172.996 174.600 0.312 0.000 1.130 201 S CA -0.662 57.696 58.200 0.264 0.000 0.855 201 S CB 2.519 65.818 63.200 0.165 0.000 1.116 201 S HN 0.958 nan 8.310 nan 0.000 0.472 202 W N 1.325 122.641 121.300 0.026 0.000 2.961 202 W HA 0.482 5.142 4.660 0.001 0.000 0.368 202 W C 0.724 177.224 176.519 -0.031 0.000 1.213 202 W CA -0.611 56.733 57.345 -0.003 0.000 1.173 202 W CB -0.462 29.011 29.460 0.021 0.000 1.487 202 W HN 0.891 nan 8.180 nan 0.000 0.585 203 H N 0.275 119.128 119.070 -0.362 0.000 2.357 203 H HA -0.211 4.345 4.556 0.001 0.000 0.296 203 H C 1.387 176.212 175.328 -0.837 0.000 1.108 203 H CA 2.797 58.450 56.048 -0.658 0.000 1.273 203 H CB -0.066 29.180 29.762 -0.860 0.000 1.367 203 H HN 0.374 nan 8.280 nan 0.000 0.498 204 H N -0.541 117.904 119.070 -1.040 0.000 2.548 204 H HA 0.199 4.755 4.556 0.001 0.000 0.265 204 H C 1.383 176.605 175.328 -0.176 0.000 0.969 204 H CA 0.747 56.428 56.048 -0.611 0.000 1.155 204 H CB 0.704 30.093 29.762 -0.621 0.000 1.394 204 H HN 0.587 nan 8.280 nan 0.000 0.570 205 G N 0.006 108.849 108.800 0.072 0.000 2.236 205 G HA2 0.088 4.049 3.960 0.001 0.000 0.231 205 G HA3 0.088 4.049 3.960 0.001 0.000 0.231 205 G C -1.097 174.030 174.900 0.379 0.000 1.334 205 G CA -0.463 44.764 45.100 0.212 0.000 1.137 205 G HN 0.413 nan 8.290 nan 0.000 0.482 206 A N -0.671 122.317 122.820 0.281 0.000 2.488 206 A HA 0.582 4.902 4.320 0.001 0.000 0.249 206 A C 0.185 177.987 177.584 0.363 0.000 1.083 206 A CA 0.536 52.746 52.037 0.288 0.000 0.768 206 A CB 0.358 19.465 19.000 0.177 0.000 1.017 206 A HN 1.744 nan 8.150 nan 0.000 0.496 207 V N 3.768 123.902 119.914 0.367 0.000 2.487 207 V HA 0.333 4.453 4.120 0.001 0.000 0.298 207 V C 0.126 176.459 176.094 0.397 0.000 1.028 207 V CA -0.568 61.894 62.300 0.270 0.000 0.860 207 V CB 1.414 33.260 31.823 0.039 0.000 0.991 207 V HN 1.032 nan 8.190 nan 0.000 0.427 208 Q N 2.788 122.748 119.800 0.267 0.000 2.230 208 Q HA 0.448 4.789 4.340 0.001 0.000 0.248 208 Q C -1.891 174.160 176.000 0.085 0.000 0.915 208 Q CA -0.579 55.209 55.803 -0.026 0.000 0.900 208 Q CB 1.519 30.161 28.738 -0.160 0.000 1.229 208 Q HN 0.721 nan 8.270 nan 0.000 0.439 209 Y N 2.538 122.712 120.300 -0.209 0.000 2.326 209 Y HA 0.427 4.978 4.550 0.001 0.000 0.329 209 Y C -1.433 174.258 175.900 -0.347 0.000 0.973 209 Y CA -0.603 57.260 58.100 -0.396 0.000 1.162 209 Y CB 1.353 39.549 38.460 -0.441 0.000 1.147 209 Y HN 0.786 nan 8.280 nan 0.000 0.456 210 E N 4.194 123.899 120.200 -0.825 0.000 2.363 210 E HA 0.288 4.638 4.350 0.001 0.000 0.281 210 E C -0.931 175.273 176.600 -0.660 0.000 0.953 210 E CA -0.587 55.428 56.400 -0.641 0.000 0.778 210 E CB 1.114 30.595 29.700 -0.364 0.000 1.220 210 E HN 0.807 nan 8.360 nan 0.000 0.431 211 N N 2.245 120.628 118.700 -0.528 0.000 2.727 211 N HA -0.273 4.468 4.740 0.001 0.000 0.249 211 N C 0.412 175.612 175.510 -0.517 0.000 1.048 211 N CA 0.512 53.315 53.050 -0.411 0.000 0.714 211 N CB -0.867 37.453 38.487 -0.278 0.000 0.959 211 N HN 0.904 nan 8.380 nan 0.000 0.544 212 G N 0.211 108.562 108.800 -0.748 0.000 2.168 212 G HA2 -0.367 3.593 3.960 0.001 0.000 0.257 212 G HA3 -0.367 3.593 3.960 0.001 0.000 0.257 212 G C 0.005 174.445 174.900 -0.767 0.000 0.997 212 G CA 1.042 45.739 45.100 -0.672 0.000 0.708 212 G HN 0.813 nan 8.290 nan 0.000 0.520 213 R N -1.683 118.285 120.500 -0.886 0.000 2.668 213 R HA 0.715 5.056 4.340 0.001 0.000 0.272 213 R C -1.267 174.744 176.300 -0.482 0.000 1.019 213 R CA -1.182 54.501 56.100 -0.695 0.000 0.894 213 R CB 0.947 30.869 30.300 -0.630 0.000 1.228 213 R HN 0.043 nan 8.270 nan 0.000 0.460 214 F N 1.080 120.996 119.950 -0.056 0.000 2.399 214 F HA 0.485 5.013 4.527 0.001 0.000 0.334 214 F C 0.621 176.382 175.800 -0.064 0.000 1.097 214 F CA 0.064 58.048 58.000 -0.027 0.000 1.076 214 F CB 2.193 41.129 39.000 -0.106 0.000 1.162 214 F HN 0.687 nan 8.300 nan 0.000 0.495 215 T N 0.117 114.753 114.554 0.137 0.000 2.903 215 T HA 0.826 5.176 4.350 0.001 0.000 0.299 215 T C -0.834 173.938 174.700 0.120 0.000 1.093 215 T CA -0.860 61.296 62.100 0.093 0.000 1.002 215 T CB 1.429 70.329 68.868 0.053 0.000 1.127 215 T HN 0.629 nan 8.240 nan 0.000 0.488 216 V N -2.234 117.762 119.914 0.138 0.000 3.141 216 V HA 0.880 5.000 4.120 0.001 0.000 0.312 216 V C -3.164 173.046 176.094 0.193 0.000 1.157 216 V CA -3.184 59.233 62.300 0.195 0.000 1.041 216 V CB 1.244 33.218 31.823 0.251 0.000 1.071 216 V HN 0.763 nan 8.190 nan 0.000 0.441 217 P HA 0.192 nan 4.420 nan 0.000 0.272 217 P C -0.761 176.625 177.300 0.142 0.000 1.230 217 P CA -0.329 62.863 63.100 0.152 0.000 0.788 217 P CB 0.382 32.165 31.700 0.138 0.000 0.949 218 K N 1.188 121.654 120.400 0.110 0.000 2.436 218 K HA 0.231 4.552 4.320 0.001 0.000 0.275 218 K C 1.050 177.697 176.600 0.078 0.000 0.999 218 K CA 0.864 57.209 56.287 0.097 0.000 0.980 218 K CB -0.637 31.909 32.500 0.076 0.000 0.919 218 K HN 0.762 nan 8.250 nan 0.000 0.484 219 G N 1.734 110.574 108.800 0.066 0.000 2.217 219 G HA2 -0.224 3.737 3.960 0.001 0.000 0.246 219 G HA3 -0.224 3.737 3.960 0.001 0.000 0.246 219 G C -0.266 174.626 174.900 -0.014 0.000 0.990 219 G CA 0.073 45.188 45.100 0.025 0.000 0.627 219 G HN 0.522 nan 8.290 nan 0.000 0.522 220 V N 0.902 120.832 119.914 0.026 0.000 2.472 220 V HA 0.796 4.917 4.120 0.001 0.000 0.290 220 V C 0.858 176.938 176.094 -0.024 0.000 1.037 220 V CA 0.633 62.918 62.300 -0.026 0.000 0.908 220 V CB 1.141 33.049 31.823 0.142 0.000 0.985 220 V HN 2.051 nan 8.190 nan 0.000 0.454 221 G N 3.502 112.111 108.800 -0.319 0.000 3.409 221 G HA2 0.479 4.440 3.960 0.001 0.000 0.686 221 G HA3 0.479 4.440 3.960 0.001 0.000 0.686 221 G C -0.553 173.659 174.900 -1.146 0.000 1.017 221 G CA 0.050 44.824 45.100 -0.543 0.000 0.854 221 G HN 1.705 nan 8.290 nan 0.000 0.508 222 A N 2.248 124.265 122.820 -1.337 0.000 2.524 222 A HA 0.899 5.220 4.320 0.001 0.000 0.303 222 A C 0.192 177.272 177.584 -0.840 0.000 1.195 222 A CA 0.086 51.442 52.037 -1.136 0.000 0.651 222 A CB 0.772 19.477 19.000 -0.491 0.000 1.323 222 A HN 1.631 nan 8.150 nan 0.000 0.479 223 K N -0.176 120.004 120.400 -0.366 0.000 2.453 223 K HA 0.375 4.695 4.320 0.001 0.000 0.280 223 K C 0.984 177.593 176.600 0.015 0.000 1.045 223 K CA 1.532 57.807 56.287 -0.020 0.000 1.059 223 K CB -0.206 32.323 32.500 0.048 0.000 0.901 223 K HN 1.986 nan 8.250 nan 0.000 0.475 224 G N 3.798 112.680 108.800 0.136 0.000 2.255 224 G HA2 -0.165 3.796 3.960 0.001 0.000 0.196 224 G HA3 -0.165 3.796 3.960 0.001 0.000 0.196 224 G C 0.366 175.438 174.900 0.286 0.000 0.998 224 G CA 0.086 45.275 45.100 0.149 0.000 0.656 224 G HN 0.736 nan 8.290 nan 0.000 0.490 225 D N 1.037 121.610 120.400 0.288 0.000 2.350 225 D HA 0.192 4.833 4.640 0.001 0.000 0.213 225 D C 1.134 177.759 176.300 0.543 0.000 1.031 225 D CA 0.484 54.728 54.000 0.406 0.000 0.861 225 D CB 0.328 41.351 40.800 0.373 0.000 0.926 225 D HN 0.301 nan 8.370 nan 0.000 0.520 226 S N -0.546 115.472 115.700 0.530 0.000 2.552 226 S HA 0.316 4.787 4.470 0.001 0.000 0.289 226 S C 1.477 176.294 174.600 0.361 0.000 1.304 226 S CA 0.770 59.243 58.200 0.455 0.000 1.063 226 S CB 1.104 64.554 63.200 0.415 0.000 0.848 226 S HN 0.475 nan 8.310 nan 0.000 0.499 227 G N 3.293 112.275 108.800 0.305 0.000 2.234 227 G HA2 -0.222 3.738 3.960 0.001 0.000 0.235 227 G HA3 -0.222 3.738 3.960 0.001 0.000 0.235 227 G C 0.100 175.165 174.900 0.276 0.000 0.997 227 G CA -0.326 44.943 45.100 0.281 0.000 0.623 227 G HN 0.648 nan 8.290 nan 0.000 0.514 228 R N 1.980 122.645 120.500 0.275 0.000 2.590 228 R HA 0.395 4.736 4.340 0.001 0.000 0.274 228 R C -2.081 174.330 176.300 0.185 0.000 1.061 228 R CA -0.521 55.685 56.100 0.178 0.000 1.081 228 R CB 0.608 31.028 30.300 0.201 0.000 0.984 228 R HN 0.275 nan 8.270 nan 0.000 0.448 229 P HA 0.281 nan 4.420 nan 0.000 0.285 229 P C -0.697 176.596 177.300 -0.012 0.000 1.269 229 P CA -0.393 62.701 63.100 -0.011 0.000 0.844 229 P CB 1.191 32.800 31.700 -0.152 0.000 1.094 230 I N 1.829 122.310 120.570 -0.148 0.000 2.404 230 I HA 0.371 4.542 4.170 0.001 0.000 0.293 230 I C 0.163 176.190 176.117 -0.150 0.000 0.992 230 I CA -0.836 60.357 61.300 -0.178 0.000 1.149 230 I CB 1.242 38.911 38.000 -0.551 0.000 1.315 230 I HN 0.074 nan 8.210 nan 0.000 0.446 231 L N 4.529 125.738 121.223 -0.024 0.000 2.341 231 L HA 0.545 4.886 4.340 0.001 0.000 0.267 231 L C -0.756 176.227 176.870 0.187 0.000 1.009 231 L CA -1.063 53.779 54.840 0.004 0.000 0.819 231 L CB 1.857 43.872 42.059 -0.074 0.000 1.323 231 L HN 0.545 nan 8.230 nan 0.000 0.425 232 D N -0.435 120.079 120.400 0.191 0.000 2.423 232 D HA 0.078 4.718 4.640 0.001 0.000 0.255 232 D C 0.424 176.744 176.300 0.033 0.000 1.174 232 D CA -0.557 53.544 54.000 0.167 0.000 1.008 232 D CB 0.472 41.388 40.800 0.194 0.000 1.101 232 D HN 0.294 nan 8.370 nan 0.000 0.516 233 N N -0.748 117.930 118.700 -0.037 0.000 2.443 233 N HA -0.125 4.615 4.740 0.001 0.000 0.184 233 N C 0.948 176.457 175.510 -0.002 0.000 1.037 233 N CA 0.728 53.763 53.050 -0.025 0.000 0.896 233 N CB -0.144 38.313 38.487 -0.051 0.000 0.959 233 N HN 0.497 nan 8.380 nan 0.000 0.442 234 Q N -0.981 118.822 119.800 0.005 0.000 2.320 234 Q HA 0.204 4.544 4.340 0.001 0.000 0.201 234 Q C 0.664 176.683 176.000 0.031 0.000 0.910 234 Q CA 0.201 56.011 55.803 0.012 0.000 0.946 234 Q CB 0.405 29.145 28.738 0.002 0.000 1.062 234 Q HN 0.383 nan 8.270 nan 0.000 0.503 235 G N 1.606 110.431 108.800 0.041 0.000 2.159 235 G HA2 -0.306 3.655 3.960 0.001 0.000 0.256 235 G HA3 -0.306 3.655 3.960 0.001 0.000 0.256 235 G C 0.014 174.950 174.900 0.060 0.000 0.977 235 G CA -0.082 45.061 45.100 0.071 0.000 0.652 235 G HN 0.243 nan 8.290 nan 0.000 0.531 236 R N -0.356 120.159 120.500 0.024 0.000 2.459 236 R HA 0.520 4.861 4.340 0.001 0.000 0.281 236 R C 0.224 176.487 176.300 -0.061 0.000 1.050 236 R CA -0.628 55.470 56.100 -0.003 0.000 1.055 236 R CB 1.557 31.848 30.300 -0.016 0.000 1.045 236 R HN 0.062 nan 8.270 nan 0.000 0.495 237 V N 3.579 123.432 119.914 -0.100 0.000 2.432 237 V HA 0.010 4.131 4.120 0.001 0.000 0.271 237 V C 1.203 177.307 176.094 0.017 0.000 1.046 237 V CA -0.025 62.196 62.300 -0.131 0.000 0.945 237 V CB 1.319 33.036 31.823 -0.177 0.000 0.992 237 V HN 0.770 nan 8.190 nan 0.000 0.471 238 V N 1.749 121.657 119.914 -0.009 0.000 3.661 238 V HA 0.798 4.919 4.120 0.001 0.000 0.271 238 V C 0.552 176.654 176.094 0.012 0.000 1.315 238 V CA 0.675 62.983 62.300 0.014 0.000 1.072 238 V CB -0.120 31.588 31.823 -0.192 0.000 0.830 238 V HN 1.010 nan 8.190 nan 0.000 0.443 239 A N -0.204 122.569 122.820 -0.080 0.000 2.567 239 A HA 0.780 5.101 4.320 0.001 0.000 0.291 239 A C -1.537 175.914 177.584 -0.221 0.000 1.048 239 A CA -0.538 51.349 52.037 -0.249 0.000 0.661 239 A CB 1.035 19.699 19.000 -0.561 0.000 1.288 239 A HN 0.228 nan 8.150 nan 0.000 0.424 240 I N 1.233 121.655 120.570 -0.247 0.000 2.466 240 I HA 0.377 4.548 4.170 0.001 0.000 0.289 240 I C -0.483 175.575 176.117 -0.099 0.000 1.026 240 I CA -1.068 60.158 61.300 -0.123 0.000 1.078 240 I CB 1.974 39.919 38.000 -0.090 0.000 1.249 240 I HN 0.408 nan 8.210 nan 0.000 0.429 241 V N 7.105 127.011 119.914 -0.012 0.000 2.572 241 V HA 0.113 4.233 4.120 0.001 0.000 0.291 241 V C 0.889 177.063 176.094 0.134 0.000 1.039 241 V CA 0.254 62.578 62.300 0.040 0.000 1.055 241 V CB 1.285 33.214 31.823 0.177 0.000 0.969 241 V HN 0.657 nan 8.190 nan 0.000 0.482 242 L N 3.500 124.767 121.223 0.073 0.000 2.749 242 L HA 0.571 4.912 4.340 0.001 0.000 0.242 242 L C 0.947 177.853 176.870 0.060 0.000 1.103 242 L CA 0.700 55.630 54.840 0.149 0.000 0.906 242 L CB 0.625 42.734 42.059 0.083 0.000 1.228 242 L HN 0.893 nan 8.230 nan 0.000 0.517 243 G N -0.910 107.760 108.800 -0.216 0.000 2.333 243 G HA2 0.458 4.419 3.960 0.001 0.000 0.288 243 G HA3 0.458 4.419 3.960 0.001 0.000 0.288 243 G C -1.295 172.753 174.900 -1.421 0.000 1.286 243 G CA -0.031 44.560 45.100 -0.849 0.000 0.865 243 G HN 0.158 nan 8.290 nan 0.000 0.506 244 G N -2.410 105.321 108.800 -1.782 0.000 2.428 244 G HA2 0.771 4.731 3.960 0.001 0.000 0.304 244 G HA3 0.771 4.731 3.960 0.001 0.000 0.304 244 G C -1.809 172.831 174.900 -0.434 0.000 1.303 244 G CA 0.569 45.058 45.100 -1.018 0.000 0.825 244 G HN 2.020 nan 8.290 nan 0.000 0.484 245 V N -0.177 119.681 119.914 -0.093 0.000 2.950 245 V HA 0.632 4.752 4.120 0.001 0.000 0.295 245 V C -1.175 174.981 176.094 0.104 0.000 1.297 245 V CA -0.864 61.461 62.300 0.043 0.000 0.962 245 V CB 1.825 33.634 31.823 -0.023 0.000 1.081 245 V HN 1.151 nan 8.190 nan 0.000 0.432 246 N N 4.010 122.791 118.700 0.135 0.000 2.513 246 N HA 0.340 5.081 4.740 0.001 0.000 0.268 246 N C 0.220 175.774 175.510 0.074 0.000 1.180 246 N CA 0.374 53.494 53.050 0.117 0.000 0.948 246 N CB 1.006 39.561 38.487 0.113 0.000 1.083 246 N HN 0.776 nan 8.380 nan 0.000 0.455 247 E N 1.796 122.035 120.200 0.065 0.000 2.887 247 E HA 0.278 4.629 4.350 0.001 0.000 0.206 247 E C 0.388 177.013 176.600 0.042 0.000 0.983 247 E CA -0.263 56.164 56.400 0.045 0.000 1.141 247 E CB 0.497 30.220 29.700 0.038 0.000 1.061 247 E HN 0.843 nan 8.360 nan 0.000 0.468 248 G N 1.734 110.563 108.800 0.048 0.000 2.637 248 G HA2 -0.314 3.647 3.960 0.001 0.000 0.211 248 G HA3 -0.314 3.647 3.960 0.001 0.000 0.211 248 G C 0.967 175.898 174.900 0.051 0.000 1.213 248 G CA -0.012 45.114 45.100 0.043 0.000 1.207 248 G HN 0.247 nan 8.290 nan 0.000 0.559 249 S N 0.582 116.310 115.700 0.047 0.000 2.447 249 S HA 0.187 4.657 4.470 0.001 0.000 0.233 249 S C 1.126 175.767 174.600 0.069 0.000 1.006 249 S CA 1.485 59.717 58.200 0.054 0.000 0.957 249 S CB -0.088 63.140 63.200 0.048 0.000 0.773 249 S HN 0.709 nan 8.310 nan 0.000 0.507 250 R N 0.115 120.657 120.500 0.070 0.000 2.832 250 R HA 0.604 4.944 4.340 0.001 0.000 0.271 250 R C -1.124 175.232 176.300 0.095 0.000 0.996 250 R CA -0.447 55.704 56.100 0.086 0.000 0.977 250 R CB 1.499 31.843 30.300 0.073 0.000 1.168 250 R HN 0.054 nan 8.270 nan 0.000 0.482 251 T N 0.940 115.568 114.554 0.122 0.000 2.812 251 T HA 0.457 4.807 4.350 0.001 0.000 0.282 251 T C -0.607 174.165 174.700 0.121 0.000 0.990 251 T CA -0.509 61.679 62.100 0.146 0.000 0.960 251 T CB 1.663 70.668 68.868 0.229 0.000 0.948 251 T HN 0.659 nan 8.240 nan 0.000 0.438 252 A N 4.079 126.948 122.820 0.082 0.000 2.310 252 A HA 0.786 5.107 4.320 0.001 0.000 0.299 252 A C -0.245 177.347 177.584 0.013 0.000 1.147 252 A CA -0.572 51.503 52.037 0.064 0.000 0.818 252 A CB 0.256 19.301 19.000 0.074 0.000 1.096 252 A HN 0.835 nan 8.150 nan 0.000 0.495 253 L N 1.397 122.643 121.223 0.038 0.000 2.344 253 L HA 0.562 4.902 4.340 0.001 0.000 0.272 253 L C 0.683 177.572 176.870 0.030 0.000 1.035 253 L CA -0.535 54.268 54.840 -0.061 0.000 0.807 253 L CB 1.840 43.853 42.059 -0.077 0.000 1.237 253 L HN 0.688 nan 8.230 nan 0.000 0.442 254 S N 1.810 117.436 115.700 -0.124 0.000 2.462 254 S HA 0.769 5.240 4.470 0.001 0.000 0.294 254 S C -0.617 173.959 174.600 -0.040 0.000 1.144 254 S CA -0.535 57.616 58.200 -0.082 0.000 1.088 254 S CB 1.063 64.135 63.200 -0.214 0.000 1.009 254 S HN 0.497 nan 8.310 nan 0.000 0.484 255 V N 2.071 122.005 119.914 0.033 0.000 3.226 255 V HA 0.888 5.008 4.120 0.001 0.000 0.304 255 V C -0.789 175.259 176.094 -0.076 0.000 1.336 255 V CA -0.752 61.527 62.300 -0.036 0.000 1.066 255 V CB 1.401 33.197 31.823 -0.046 0.000 1.087 255 V HN 1.011 nan 8.190 nan 0.000 0.451 256 V N -0.318 119.462 119.914 -0.224 0.000 2.487 256 V HA 0.813 4.933 4.120 0.001 0.000 0.298 256 V C -0.382 175.305 176.094 -0.679 0.000 1.028 256 V CA -0.420 61.640 62.300 -0.399 0.000 0.860 256 V CB 1.045 32.593 31.823 -0.458 0.000 0.991 256 V HN 1.021 nan 8.190 nan 0.000 0.427 257 M N 3.348 122.560 119.600 -0.647 0.000 2.826 257 M HA 0.701 5.182 4.480 0.001 0.000 0.288 257 M C -1.116 174.687 176.300 -0.829 0.000 1.141 257 M CA -0.488 54.432 55.300 -0.634 0.000 0.816 257 M CB 2.514 34.998 32.600 -0.195 0.000 1.704 257 M HN 0.601 nan 8.290 nan 0.000 0.497 258 W N 1.505 122.766 121.300 -0.065 0.000 2.883 258 W HA 0.342 5.003 4.660 0.001 0.000 0.335 258 W C -0.894 175.652 176.519 0.045 0.000 1.083 258 W CA -0.894 56.435 57.345 -0.027 0.000 1.233 258 W CB 1.495 30.973 29.460 0.031 0.000 1.412 258 W HN 0.687 nan 8.180 nan 0.000 0.490 259 N N -0.045 118.782 118.700 0.212 0.000 2.725 259 N HA 0.179 4.919 4.740 0.001 0.000 0.312 259 N C 0.760 176.290 175.510 0.034 0.000 1.295 259 N CA -0.332 52.802 53.050 0.140 0.000 0.914 259 N CB 0.436 38.961 38.487 0.063 0.000 1.177 259 N HN 0.356 nan 8.380 nan 0.000 0.601 260 E N 0.123 120.258 120.200 -0.109 0.000 2.055 260 E HA -0.240 4.111 4.350 0.001 0.000 0.209 260 E C 0.953 177.434 176.600 -0.199 0.000 1.036 260 E CA 1.932 58.135 56.400 -0.330 0.000 0.849 260 E CB -0.278 29.319 29.700 -0.171 0.000 0.767 260 E HN 0.495 nan 8.360 nan 0.000 0.461 261 K N -0.670 119.689 120.400 -0.069 0.000 2.574 261 K HA -0.013 4.308 4.320 0.001 0.000 0.193 261 K C 1.126 177.742 176.600 0.027 0.000 1.035 261 K CA 0.759 57.034 56.287 -0.019 0.000 0.982 261 K CB -0.323 32.180 32.500 0.005 0.000 0.795 261 K HN 0.419 nan 8.250 nan 0.000 0.491 262 G N -0.277 108.562 108.800 0.064 0.000 2.162 262 G HA2 -0.257 3.703 3.960 0.001 0.000 0.260 262 G HA3 -0.257 3.703 3.960 0.001 0.000 0.260 262 G C 0.052 175.077 174.900 0.209 0.000 0.976 262 G CA 0.147 45.345 45.100 0.164 0.000 0.655 262 G HN 0.142 nan 8.290 nan 0.000 0.533 263 V N 1.951 121.939 119.914 0.123 0.000 2.521 263 V HA 0.362 4.483 4.120 0.001 0.000 0.286 263 V C 1.201 177.275 176.094 -0.034 0.000 1.034 263 V CA 0.551 62.885 62.300 0.057 0.000 1.045 263 V CB 1.125 32.968 31.823 0.034 0.000 0.974 263 V HN 0.341 nan 8.190 nan 0.000 0.480 264 T N 5.392 119.814 114.554 -0.220 0.000 2.834 264 T HA 0.364 4.715 4.350 0.001 0.000 0.298 264 T C -0.110 174.213 174.700 -0.629 0.000 0.966 264 T CA -0.053 61.666 62.100 -0.636 0.000 1.141 264 T CB 0.864 69.173 68.868 -0.931 0.000 0.905 264 T HN 0.407 nan 8.240 nan 0.000 0.535 265 V N 3.951 123.572 119.914 -0.489 0.000 2.656 265 V HA 0.508 4.629 4.120 0.001 0.000 0.307 265 V C -0.049 175.946 176.094 -0.165 0.000 1.051 265 V CA -0.933 61.244 62.300 -0.205 0.000 0.893 265 V CB 2.117 33.885 31.823 -0.091 0.000 0.999 265 V HN 0.760 nan 8.190 nan 0.000 0.426 266 K N 3.665 124.083 120.400 0.030 0.000 2.221 266 K HA 0.569 4.889 4.320 0.001 0.000 0.258 266 K C -1.852 174.795 176.600 0.079 0.000 0.944 266 K CA -0.598 55.718 56.287 0.049 0.000 0.823 266 K CB 1.612 34.198 32.500 0.143 0.000 1.113 266 K HN 0.664 nan 8.250 nan 0.000 0.431 267 Y N 1.935 122.212 120.300 -0.039 0.000 2.376 267 Y HA 0.409 4.959 4.550 0.001 0.000 0.340 267 Y C -1.454 174.417 175.900 -0.048 0.000 0.965 267 Y CA -0.354 57.726 58.100 -0.034 0.000 1.078 267 Y CB 2.180 40.627 38.460 -0.022 0.000 1.193 267 Y HN 0.553 nan 8.280 nan 0.000 0.452 268 T N 8.625 122.615 114.554 -0.940 0.000 2.890 268 T HA 0.374 4.725 4.350 0.001 0.000 0.295 268 T C -2.766 171.418 174.700 -0.861 0.000 0.993 268 T CA -1.323 60.360 62.100 -0.695 0.000 0.979 268 T CB 1.440 70.093 68.868 -0.360 0.000 0.967 268 T HN 0.425 nan 8.240 nan 0.000 0.441 269 P HA 0.144 nan 4.420 nan 0.000 0.271 269 P C -0.025 177.151 177.300 -0.207 0.000 1.233 269 P CA -0.588 62.350 63.100 -0.271 0.000 0.789 269 P CB 0.521 32.195 31.700 -0.044 0.000 0.951 270 E N 1.583 121.715 120.200 -0.114 0.000 2.415 270 E HA -0.092 4.259 4.350 0.001 0.000 0.263 270 E C 0.018 176.572 176.600 -0.077 0.000 0.995 270 E CA 0.042 56.390 56.400 -0.088 0.000 0.915 270 E CB -0.405 29.267 29.700 -0.047 0.000 0.951 270 E HN 0.324 nan 8.360 nan 0.000 0.449 271 N N 1.826 120.479 118.700 -0.079 0.000 2.741 271 N HA -0.231 4.510 4.740 0.001 0.000 0.251 271 N C -0.365 175.097 175.510 -0.081 0.000 1.112 271 N CA 0.820 53.831 53.050 -0.065 0.000 0.750 271 N CB -2.135 36.330 38.487 -0.037 0.000 1.119 271 N HN 0.450 nan 8.380 nan 0.000 0.561 272 C N 1.394 120.619 119.300 -0.125 0.000 2.775 272 C HA 0.192 4.653 4.460 0.001 0.000 0.391 272 C C 0.911 175.804 174.990 -0.162 0.000 1.295 272 C CA 0.150 59.066 59.018 -0.170 0.000 2.119 272 C CB -0.194 27.408 27.740 -0.231 0.000 2.705 272 C HN 0.503 nan 8.230 nan 0.000 0.710 273 E N 2.707 122.779 120.200 -0.212 0.000 2.292 273 E HA 0.393 4.744 4.350 0.001 0.000 0.272 273 E C -1.514 174.915 176.600 -0.286 0.000 0.881 273 E CA -0.599 55.705 56.400 -0.161 0.000 0.754 273 E CB 0.858 30.544 29.700 -0.023 0.000 1.201 273 E HN 0.727 nan 8.360 nan 0.000 0.425 274 Q N 2.153 121.804 119.800 -0.249 0.000 2.332 274 Q HA 0.117 4.458 4.340 0.001 0.000 0.263 274 Q C -0.769 175.241 176.000 0.018 0.000 0.979 274 Q CA -0.114 55.472 55.803 -0.362 0.000 0.885 274 Q CB 0.761 29.044 28.738 -0.758 0.000 1.218 274 Q HN 0.483 nan 8.270 nan 0.000 0.405 275 W N 0.000 121.349 121.300 0.082 0.000 2.388 275 W HA 0.000 4.660 4.660 0.001 0.000 0.303 275 W CA 0.000 57.464 57.345 0.199 0.000 1.226 275 W CB 0.000 29.579 29.460 0.199 0.000 1.126 275 W HN 0.000 nan 8.180 nan 0.000 0.535