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 1c9b_1_J DATA FIRST_RESID 158 DATA SEQUENCE GSGIVPQLQN IVSTVNLGCK LDLKTIALRA RNAEYNPKRF AAVIMRIREP DATA SEQUENCE RTTALIFSSG KMVCTGAKSE EQSRLAARKY ARVVQKLGFP AKFLDFKIQN DATA SEQUENCE MVGSCDVKFP IRLEGLVLTH QQFSSYEPEL FPGLIYRMIK PRIVLLIFVS DATA SEQUENCE GKVVLTGAKV RAEIYEAFEN IYPILKGFRK 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 158 G HA2 0.000 nan 3.960 nan 0.000 0.244 158 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 158 G C 0.000 174.843 174.900 -0.095 0.000 0.946 158 G CA 0.000 45.075 45.100 -0.043 0.000 0.502 159 S N 0.402 115.984 115.700 -0.197 0.000 2.395 159 S HA 0.319 4.789 4.470 -0.000 0.000 0.225 159 S C 2.086 176.477 174.600 -0.349 0.000 1.027 159 S CA 1.440 59.314 58.200 -0.543 0.000 0.965 159 S CB -0.118 62.674 63.200 -0.681 0.000 0.812 159 S HN 2.764 nan 8.310 nan 0.000 0.482 160 G N 0.859 109.566 108.800 -0.156 0.000 2.143 160 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.249 160 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.249 160 G C -0.052 174.813 174.900 -0.059 0.000 0.981 160 G CA 0.401 45.449 45.100 -0.087 0.000 0.665 160 G HN 0.618 nan 8.290 nan 0.000 0.528 161 I N 0.347 120.900 120.570 -0.028 0.000 2.465 161 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 161 I C 0.048 176.176 176.117 0.018 0.000 1.014 161 I CA -1.316 59.998 61.300 0.023 0.000 1.093 161 I CB 2.270 40.341 38.000 0.117 0.000 1.267 161 I HN 0.101 nan 8.210 nan 0.000 0.431 162 V N 7.214 127.091 119.914 -0.061 0.000 2.357 162 V HA 0.596 4.716 4.120 -0.000 0.000 0.284 162 V C -2.380 173.654 176.094 -0.100 0.000 1.018 162 V CA -1.962 60.291 62.300 -0.078 0.000 0.841 162 V CB 1.461 33.212 31.823 -0.119 0.000 0.991 162 V HN 0.526 nan 8.190 nan 0.000 0.437 163 P HA 0.176 nan 4.420 nan 0.000 0.267 163 P C -0.921 176.388 177.300 0.014 0.000 1.205 163 P CA 0.158 63.166 63.100 -0.154 0.000 0.765 163 P CB 0.667 32.248 31.700 -0.198 0.000 0.828 164 Q N 2.245 122.028 119.800 -0.027 0.000 2.279 164 Q HA 0.275 4.615 4.340 -0.000 0.000 0.256 164 Q C 0.035 176.040 176.000 0.008 0.000 0.937 164 Q CA -0.987 54.822 55.803 0.011 0.000 0.933 164 Q CB 0.739 29.473 28.738 -0.007 0.000 1.189 164 Q HN 0.368 nan 8.270 nan 0.000 0.417 165 L N 3.097 124.336 121.223 0.026 0.000 2.499 165 L HA -0.065 4.275 4.340 -0.000 0.000 0.273 165 L C 1.312 178.189 176.870 0.011 0.000 1.195 165 L CA 0.996 55.843 54.840 0.010 0.000 0.882 165 L CB 0.290 42.362 42.059 0.021 0.000 1.133 165 L HN 0.574 nan 8.230 nan 0.000 0.483 166 Q N 1.941 121.745 119.800 0.006 0.000 2.342 166 Q HA 0.256 4.596 4.340 -0.000 0.000 0.261 166 Q C 0.097 176.107 176.000 0.015 0.000 0.841 166 Q CA 0.322 56.131 55.803 0.010 0.000 0.969 166 Q CB 0.907 29.650 28.738 0.007 0.000 1.136 166 Q HN 0.760 nan 8.270 nan 0.000 0.528 167 N N -0.066 118.642 118.700 0.014 0.000 2.446 167 N HA 0.338 5.078 4.740 -0.000 0.000 0.272 167 N C -1.601 173.919 175.510 0.016 0.000 1.127 167 N CA -0.191 52.870 53.050 0.018 0.000 0.896 167 N CB 1.796 40.291 38.487 0.014 0.000 1.658 167 N HN -0.139 nan 8.380 nan 0.000 0.483 168 I N 2.666 123.251 120.570 0.026 0.000 2.533 168 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 168 I C -0.660 175.469 176.117 0.020 0.000 1.056 168 I CA -0.764 60.552 61.300 0.026 0.000 1.057 168 I CB 1.918 39.952 38.000 0.057 0.000 1.240 168 I HN 0.211 nan 8.210 nan 0.000 0.423 169 V N 5.034 124.943 119.914 -0.009 0.000 2.444 169 V HA 0.544 4.664 4.120 -0.000 0.000 0.294 169 V C 0.001 176.046 176.094 -0.083 0.000 1.022 169 V CA -0.320 61.961 62.300 -0.032 0.000 0.850 169 V CB 1.894 33.695 31.823 -0.036 0.000 0.992 169 V HN 0.945 nan 8.190 nan 0.000 0.426 170 S N 2.501 118.131 115.700 -0.117 0.000 2.632 170 S HA 0.911 5.381 4.470 -0.000 0.000 0.289 170 S C -0.395 174.029 174.600 -0.294 0.000 1.115 170 S CA -0.682 57.343 58.200 -0.292 0.000 0.889 170 S CB 2.312 65.236 63.200 -0.460 0.000 1.116 170 S HN 0.874 nan 8.310 nan 0.000 0.486 171 T N -1.983 112.316 114.554 -0.425 0.000 2.907 171 T HA 0.826 5.176 4.350 -0.000 0.000 0.292 171 T C -0.919 173.543 174.700 -0.398 0.000 1.043 171 T CA -0.856 61.050 62.100 -0.323 0.000 1.003 171 T CB 1.469 70.178 68.868 -0.266 0.000 1.084 171 T HN 1.319 nan 8.240 nan 0.000 0.483 172 V N 1.550 121.294 119.914 -0.283 0.000 2.969 172 V HA 0.661 4.781 4.120 -0.000 0.000 0.304 172 V C -1.818 174.123 176.094 -0.254 0.000 1.192 172 V CA -0.893 61.199 62.300 -0.347 0.000 0.962 172 V CB 2.378 33.876 31.823 -0.541 0.000 1.045 172 V HN 1.161 nan 8.190 nan 0.000 0.428 173 N N 5.930 124.487 118.700 -0.238 0.000 2.444 173 N HA 0.347 5.087 4.740 -0.000 0.000 0.262 173 N C 0.543 176.004 175.510 -0.083 0.000 0.974 173 N CA -0.629 52.339 53.050 -0.137 0.000 0.933 173 N CB 1.359 39.782 38.487 -0.108 0.000 1.137 173 N HN 0.598 nan 8.380 nan 0.000 0.498 174 L N 2.932 124.139 121.223 -0.027 0.000 2.456 174 L HA 0.061 4.401 4.340 -0.000 0.000 0.224 174 L C 1.721 178.618 176.870 0.045 0.000 1.148 174 L CA 1.695 56.559 54.840 0.039 0.000 0.825 174 L CB -1.698 40.386 42.059 0.042 0.000 0.937 174 L HN 0.939 nan 8.230 nan 0.000 0.450 175 G N -0.443 108.367 108.800 0.017 0.000 2.458 175 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.237 175 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.237 175 G C 0.604 175.527 174.900 0.039 0.000 1.113 175 G CA 0.448 45.564 45.100 0.026 0.000 0.655 175 G HN 0.531 nan 8.290 nan 0.000 0.513 176 C N 0.865 120.201 119.300 0.060 0.000 2.366 176 C HA 0.869 5.329 4.460 -0.000 0.000 0.345 176 C C 0.720 175.754 174.990 0.074 0.000 1.209 176 C CA -1.858 57.210 59.018 0.083 0.000 2.050 176 C CB 1.680 29.503 27.740 0.139 0.000 2.359 176 C HN 0.441 nan 8.230 nan 0.000 0.527 177 K N 1.563 122.011 120.400 0.080 0.000 2.380 177 K HA 0.485 4.805 4.320 -0.000 0.000 0.267 177 K C -0.449 176.206 176.600 0.092 0.000 0.990 177 K CA 0.217 56.544 56.287 0.066 0.000 0.946 177 K CB 0.520 33.060 32.500 0.067 0.000 0.937 177 K HN 0.712 nan 8.250 nan 0.000 0.491 178 L N 0.299 121.530 121.223 0.013 0.000 2.257 178 L HA 0.286 4.626 4.340 -0.000 0.000 0.257 178 L C -0.063 176.801 176.870 -0.010 0.000 1.033 178 L CA -0.533 54.259 54.840 -0.080 0.000 0.835 178 L CB 1.410 43.246 42.059 -0.371 0.000 1.398 178 L HN 0.480 nan 8.230 nan 0.000 0.429 179 D N 0.697 121.083 120.400 -0.023 0.000 2.460 179 D HA 0.271 4.911 4.640 -0.000 0.000 0.268 179 D C 0.922 177.159 176.300 -0.105 0.000 1.153 179 D CA -0.147 53.883 54.000 0.051 0.000 0.929 179 D CB 0.767 41.735 40.800 0.280 0.000 1.015 179 D HN 0.405 nan 8.370 nan 0.000 0.502 180 L N 1.591 122.668 121.223 -0.244 0.000 2.081 180 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 180 L C 2.459 179.086 176.870 -0.405 0.000 1.080 180 L CA 0.836 55.347 54.840 -0.548 0.000 0.754 180 L CB -0.386 41.012 42.059 -1.101 0.000 0.893 180 L HN 0.208 nan 8.230 nan 0.000 0.433 181 K N 0.108 120.457 120.400 -0.086 0.000 2.001 181 K HA -0.158 4.162 4.320 -0.000 0.000 0.214 181 K C 2.150 178.783 176.600 0.055 0.000 1.050 181 K CA 2.026 58.373 56.287 0.099 0.000 0.934 181 K CB -0.674 31.906 32.500 0.133 0.000 0.718 181 K HN 0.241 nan 8.250 nan 0.000 0.443 182 T N 2.164 116.754 114.554 0.061 0.000 2.580 182 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 182 T C 2.055 176.795 174.700 0.067 0.000 1.063 182 T CA 1.893 64.048 62.100 0.091 0.000 1.170 182 T CB -0.323 68.652 68.868 0.177 0.000 0.863 182 T HN 0.193 nan 8.240 nan 0.000 0.418 183 I N 1.386 121.968 120.570 0.020 0.000 2.145 183 I HA -0.282 3.888 4.170 -0.000 0.000 0.244 183 I C 2.912 179.013 176.117 -0.026 0.000 1.075 183 I CA 1.456 62.737 61.300 -0.030 0.000 1.332 183 I CB -0.665 37.234 38.000 -0.169 0.000 1.033 183 I HN 0.222 nan 8.210 nan 0.000 0.410 184 A N 1.305 124.093 122.820 -0.053 0.000 1.883 184 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 184 A C 2.325 179.938 177.584 0.047 0.000 1.186 184 A CA 1.571 53.614 52.037 0.010 0.000 0.624 184 A CB -0.864 18.186 19.000 0.084 0.000 0.822 184 A HN 0.397 nan 8.150 nan 0.000 0.444 185 L N -1.152 120.103 121.223 0.054 0.000 1.976 185 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 185 L C 2.938 179.837 176.870 0.048 0.000 1.071 185 L CA 1.898 56.771 54.840 0.055 0.000 0.746 185 L CB -0.823 41.270 42.059 0.057 0.000 0.890 185 L HN 0.380 nan 8.230 nan 0.000 0.432 186 R N 0.672 121.203 120.500 0.052 0.000 2.062 186 R HA 0.039 4.379 4.340 -0.000 0.000 0.231 186 R C 1.154 177.482 176.300 0.046 0.000 1.136 186 R CA 0.783 56.914 56.100 0.052 0.000 0.948 186 R CB -0.586 29.755 30.300 0.069 0.000 0.845 186 R HN 0.299 nan 8.270 nan 0.000 0.430 187 A N 2.560 125.408 122.820 0.046 0.000 2.546 187 A HA -0.049 4.271 4.320 -0.000 0.000 0.243 187 A C 1.416 179.024 177.584 0.041 0.000 1.063 187 A CA 0.038 52.101 52.037 0.042 0.000 0.757 187 A CB 0.196 19.219 19.000 0.038 0.000 0.991 187 A HN 0.458 nan 8.150 nan 0.000 0.503 188 R N 2.643 123.166 120.500 0.038 0.000 2.060 188 R HA -0.134 4.206 4.340 -0.000 0.000 0.225 188 R C 0.773 177.097 176.300 0.040 0.000 1.155 188 R CA 1.703 57.824 56.100 0.035 0.000 0.930 188 R CB -0.611 29.706 30.300 0.027 0.000 0.829 188 R HN 0.829 nan 8.270 nan 0.000 0.433 189 N N 1.600 120.327 118.700 0.046 0.000 2.535 189 N HA 0.054 4.794 4.740 -0.000 0.000 0.203 189 N C -0.096 175.455 175.510 0.068 0.000 1.301 189 N CA 0.494 53.578 53.050 0.056 0.000 0.859 189 N CB 0.047 38.572 38.487 0.063 0.000 1.055 189 N HN 0.420 nan 8.380 nan 0.000 0.457 190 A N 0.545 123.400 122.820 0.059 0.000 2.239 190 A HA 0.708 5.028 4.320 -0.000 0.000 0.303 190 A C -0.323 177.299 177.584 0.064 0.000 1.114 190 A CA -0.562 51.509 52.037 0.057 0.000 0.871 190 A CB 0.712 19.735 19.000 0.038 0.000 1.201 190 A HN 0.430 nan 8.150 nan 0.000 0.506 191 E N -1.512 118.736 120.200 0.081 0.000 2.478 191 E HA 0.380 4.730 4.350 -0.000 0.000 0.293 191 E C -2.083 174.634 176.600 0.196 0.000 1.011 191 E CA -0.327 56.138 56.400 0.107 0.000 0.834 191 E CB 1.321 31.069 29.700 0.080 0.000 1.226 191 E HN 0.625 nan 8.360 nan 0.000 0.419 192 Y N 2.341 122.643 120.300 0.004 0.000 2.301 192 Y HA 0.353 4.903 4.550 -0.000 0.000 0.325 192 Y C -1.515 174.383 175.900 -0.004 0.000 1.103 192 Y CA -0.587 57.509 58.100 -0.008 0.000 1.182 192 Y CB 1.488 39.936 38.460 -0.021 0.000 1.139 192 Y HN 0.734 nan 8.280 nan 0.000 0.443 193 N N 8.296 126.852 118.700 -0.239 0.000 2.790 193 N HA 0.250 4.990 4.740 -0.000 0.000 0.256 193 N C -2.090 173.195 175.510 -0.375 0.000 1.409 193 N CA -2.148 50.732 53.050 -0.282 0.000 0.799 193 N CB 1.122 39.554 38.487 -0.092 0.000 1.170 193 N HN 0.328 nan 8.380 nan 0.000 0.507 194 P HA -0.262 nan 4.420 nan 0.000 0.218 194 P C 0.450 177.617 177.300 -0.221 0.000 1.146 194 P CA 1.420 64.230 63.100 -0.483 0.000 0.820 194 P CB 0.243 31.637 31.700 -0.511 0.000 0.778 195 K N -0.205 120.090 120.400 -0.176 0.000 2.097 195 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 195 K C 2.481 179.052 176.600 -0.050 0.000 1.050 195 K CA 0.806 57.037 56.287 -0.094 0.000 0.938 195 K CB -0.331 32.122 32.500 -0.078 0.000 0.718 195 K HN 0.131 nan 8.250 nan 0.000 0.442 196 R N -0.045 120.430 120.500 -0.040 0.000 2.075 196 R HA 0.104 4.444 4.340 -0.000 0.000 0.220 196 R C -0.167 176.217 176.300 0.141 0.000 1.118 196 R CA 0.598 56.715 56.100 0.027 0.000 0.986 196 R CB 0.427 30.737 30.300 0.017 0.000 0.884 196 R HN 0.156 nan 8.270 nan 0.000 0.439 197 F N -1.676 118.214 119.950 -0.099 0.000 2.615 197 F HA 0.347 4.874 4.527 0.000 0.000 0.312 197 F C -0.063 175.680 175.800 -0.096 0.000 1.119 197 F CA -0.606 57.345 58.000 -0.082 0.000 0.979 197 F CB 1.757 40.716 39.000 -0.067 0.000 1.266 197 F HN -0.017 nan 8.300 nan 0.000 0.444 198 A N 3.737 126.083 122.820 -0.790 0.000 2.264 198 A HA 0.551 4.871 4.320 -0.000 0.000 0.207 198 A C 0.443 177.677 177.584 -0.584 0.000 1.196 198 A CA 1.072 52.762 52.037 -0.578 0.000 0.778 198 A CB -0.901 17.820 19.000 -0.465 0.000 0.779 198 A HN 0.968 nan 8.150 nan 0.000 0.483 199 A N -1.470 120.929 122.820 -0.701 0.000 2.527 199 A HA 0.632 4.952 4.320 -0.000 0.000 0.293 199 A C -0.580 176.961 177.584 -0.072 0.000 1.117 199 A CA -0.470 51.226 52.037 -0.568 0.000 0.723 199 A CB 0.940 19.107 19.000 -1.388 0.000 1.313 199 A HN 0.308 nan 8.150 nan 0.000 0.411 200 V N 1.419 121.200 119.914 -0.223 0.000 2.583 200 V HA 0.266 4.386 4.120 -0.000 0.000 0.287 200 V C -0.146 175.940 176.094 -0.013 0.000 1.051 200 V CA 0.163 62.397 62.300 -0.109 0.000 1.010 200 V CB 0.896 32.556 31.823 -0.271 0.000 0.988 200 V HN 0.577 nan 8.190 nan 0.000 0.478 201 I N 5.864 126.468 120.570 0.057 0.000 2.312 201 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 201 I C -0.031 176.108 176.117 0.038 0.000 1.008 201 I CA 0.121 61.446 61.300 0.042 0.000 1.226 201 I CB 1.091 39.122 38.000 0.052 0.000 1.371 201 I HN 0.519 nan 8.210 nan 0.000 0.468 202 M N 6.284 125.899 119.600 0.026 0.000 2.535 202 M HA 0.586 5.066 4.480 -0.000 0.000 0.314 202 M C -1.162 175.254 176.300 0.192 0.000 1.153 202 M CA -0.605 54.762 55.300 0.112 0.000 0.924 202 M CB 2.298 35.002 32.600 0.173 0.000 1.710 202 M HN 0.482 nan 8.290 nan 0.000 0.451 203 R N 4.352 124.996 120.500 0.241 0.000 2.515 203 R HA 0.549 4.889 4.340 -0.000 0.000 0.291 203 R C -1.014 175.395 176.300 0.183 0.000 1.046 203 R CA -0.679 55.570 56.100 0.248 0.000 0.914 203 R CB 1.732 32.109 30.300 0.129 0.000 1.191 203 R HN 0.756 nan 8.270 nan 0.000 0.435 204 I N -1.122 119.544 120.570 0.161 0.000 2.676 204 I HA 0.468 4.638 4.170 -0.000 0.000 0.309 204 I C 0.517 176.650 176.117 0.026 0.000 0.990 204 I CA -0.811 60.481 61.300 -0.013 0.000 1.168 204 I CB 1.928 39.788 38.000 -0.234 0.000 1.343 204 I HN 0.504 nan 8.210 nan 0.000 0.482 205 R N 2.136 122.638 120.500 0.003 0.000 2.362 205 R HA 0.287 4.627 4.340 -0.000 0.000 0.227 205 R C -0.762 175.542 176.300 0.006 0.000 0.905 205 R CA 0.280 56.390 56.100 0.016 0.000 1.067 205 R CB 0.214 30.522 30.300 0.014 0.000 1.078 205 R HN 0.705 nan 8.270 nan 0.000 0.516 206 E N 0.492 120.685 120.200 -0.012 0.000 2.466 206 E HA 0.268 4.618 4.350 -0.000 0.000 0.308 206 E C -2.729 173.852 176.600 -0.032 0.000 0.933 206 E CA -1.922 54.470 56.400 -0.013 0.000 0.800 206 E CB 2.104 31.794 29.700 -0.017 0.000 1.434 206 E HN -0.053 nan 8.360 nan 0.000 0.389 207 P HA 0.095 nan 4.420 nan 0.000 0.267 207 P C 0.053 177.382 177.300 0.048 0.000 1.209 207 P CA -0.202 62.913 63.100 0.024 0.000 0.763 207 P CB 0.477 32.205 31.700 0.046 0.000 0.816 208 R N 2.837 123.364 120.500 0.045 0.000 2.561 208 R HA 0.106 4.446 4.340 -0.000 0.000 0.347 208 R C -0.141 176.212 176.300 0.089 0.000 0.916 208 R CA 1.138 57.273 56.100 0.057 0.000 1.063 208 R CB -0.561 29.764 30.300 0.042 0.000 0.916 208 R HN 0.522 nan 8.270 nan 0.000 0.410 209 T N 0.550 115.184 114.554 0.133 0.000 2.731 209 T HA 0.401 4.751 4.350 -0.000 0.000 0.300 209 T C -0.853 173.968 174.700 0.201 0.000 1.283 209 T CA -0.670 61.538 62.100 0.180 0.000 1.005 209 T CB 2.082 71.121 68.868 0.285 0.000 1.420 209 T HN 0.590 nan 8.240 nan 0.000 0.503 210 T N -1.309 113.323 114.554 0.129 0.000 2.993 210 T HA 0.809 5.159 4.350 -0.000 0.000 0.312 210 T C -1.323 173.294 174.700 -0.138 0.000 1.115 210 T CA -0.637 61.493 62.100 0.049 0.000 1.027 210 T CB 1.523 70.408 68.868 0.028 0.000 1.116 210 T HN 0.950 nan 8.240 nan 0.000 0.464 211 A N 3.152 125.768 122.820 -0.339 0.000 2.380 211 A HA 0.873 5.193 4.320 -0.000 0.000 0.315 211 A C -0.829 176.651 177.584 -0.173 0.000 1.101 211 A CA -1.058 50.706 52.037 -0.456 0.000 0.771 211 A CB 1.320 19.641 19.000 -1.132 0.000 1.287 211 A HN 0.935 nan 8.150 nan 0.000 0.436 212 L N 2.514 123.712 121.223 -0.041 0.000 2.318 212 L HA 0.446 4.786 4.340 -0.000 0.000 0.277 212 L C -0.941 176.049 176.870 0.200 0.000 1.008 212 L CA -0.015 54.902 54.840 0.129 0.000 0.846 212 L CB 0.884 43.160 42.059 0.362 0.000 1.220 212 L HN 0.541 nan 8.230 nan 0.000 0.423 213 I N 2.384 122.972 120.570 0.031 0.000 2.354 213 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 213 I C -0.616 175.479 176.117 -0.036 0.000 0.989 213 I CA -0.441 60.898 61.300 0.065 0.000 1.188 213 I CB 1.099 39.064 38.000 -0.059 0.000 1.342 213 I HN 0.273 nan 8.210 nan 0.000 0.457 214 F N 2.878 122.760 119.950 -0.114 0.000 2.425 214 F HA 0.206 4.733 4.527 -0.000 0.000 0.331 214 F C 1.725 177.447 175.800 -0.130 0.000 1.085 214 F CA -0.905 57.021 58.000 -0.122 0.000 1.028 214 F CB 1.717 40.657 39.000 -0.100 0.000 1.177 214 F HN 0.578 nan 8.300 nan 0.000 0.487 215 S N -0.192 115.516 115.700 0.014 0.000 2.440 215 S HA -0.205 4.265 4.470 -0.000 0.000 0.240 215 S C 1.850 176.460 174.600 0.017 0.000 1.014 215 S CA 1.380 59.567 58.200 -0.023 0.000 0.980 215 S CB -0.897 62.294 63.200 -0.015 0.000 0.775 215 S HN 0.695 nan 8.310 nan 0.000 0.499 216 S N 0.416 116.153 115.700 0.061 0.000 2.447 216 S HA 0.330 4.800 4.470 -0.000 0.000 0.233 216 S C 1.795 176.400 174.600 0.010 0.000 1.006 216 S CA 0.886 59.104 58.200 0.030 0.000 0.957 216 S CB -0.839 62.371 63.200 0.017 0.000 0.773 216 S HN 1.550 nan 8.310 nan 0.000 0.507 217 G N 0.683 109.489 108.800 0.010 0.000 2.238 217 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 217 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 217 G C -0.030 174.859 174.900 -0.018 0.000 0.996 217 G CA -0.132 44.963 45.100 -0.009 0.000 0.632 217 G HN 0.547 nan 8.290 nan 0.000 0.503 218 K N 0.839 121.217 120.400 -0.036 0.000 2.118 218 K HA 0.706 5.026 4.320 -0.000 0.000 0.264 218 K C 0.480 177.052 176.600 -0.048 0.000 1.000 218 K CA 0.141 56.370 56.287 -0.097 0.000 0.929 218 K CB 1.211 33.594 32.500 -0.195 0.000 1.021 218 K HN 0.588 nan 8.250 nan 0.000 0.463 219 M N -1.414 118.148 119.600 -0.065 0.000 2.618 219 M HA 0.521 5.001 4.480 -0.000 0.000 0.281 219 M C -1.329 174.941 176.300 -0.051 0.000 1.267 219 M CA -1.167 54.146 55.300 0.021 0.000 0.845 219 M CB 1.880 34.502 32.600 0.037 0.000 1.732 219 M HN 0.127 nan 8.290 nan 0.000 0.461 220 V N 1.072 120.991 119.914 0.009 0.000 2.495 220 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 220 V C -0.985 175.078 176.094 -0.052 0.000 1.031 220 V CA -0.643 61.637 62.300 -0.033 0.000 0.871 220 V CB 1.639 33.475 31.823 0.022 0.000 0.988 220 V HN 1.035 nan 8.190 nan 0.000 0.432 221 C N 5.225 124.496 119.300 -0.049 0.000 2.351 221 C HA 0.903 5.363 4.460 -0.000 0.000 0.326 221 C C 0.430 175.422 174.990 0.004 0.000 1.272 221 C CA 0.109 59.112 59.018 -0.024 0.000 1.650 221 C CB 0.236 28.037 27.740 0.103 0.000 2.257 221 C HN 1.101 nan 8.230 nan 0.000 0.505 222 T N 1.675 116.234 114.554 0.008 0.000 2.903 222 T HA 0.752 5.102 4.350 -0.000 0.000 0.299 222 T C 0.603 175.331 174.700 0.047 0.000 1.093 222 T CA 0.288 62.401 62.100 0.021 0.000 1.002 222 T CB 1.384 70.252 68.868 0.000 0.000 1.127 222 T HN 2.099 nan 8.240 nan 0.000 0.488 223 G N 0.564 109.390 108.800 0.044 0.000 2.259 223 G HA2 0.099 4.059 3.960 -0.000 0.000 0.217 223 G HA3 0.099 4.059 3.960 -0.000 0.000 0.217 223 G C 0.496 175.432 174.900 0.061 0.000 1.001 223 G CA -0.063 45.068 45.100 0.051 0.000 0.627 223 G HN 1.629 nan 8.290 nan 0.000 0.501 224 A N 0.438 123.305 122.820 0.079 0.000 2.483 224 A HA 0.578 4.898 4.320 -0.000 0.000 0.238 224 A C 1.204 178.824 177.584 0.060 0.000 1.070 224 A CA 0.905 52.991 52.037 0.081 0.000 0.770 224 A CB 0.307 19.373 19.000 0.111 0.000 1.008 224 A HN 0.230 nan 8.150 nan 0.000 0.497 225 K N 0.559 120.991 120.400 0.053 0.000 2.387 225 K HA 0.134 4.454 4.320 -0.000 0.000 0.198 225 K C 0.032 176.660 176.600 0.046 0.000 1.022 225 K CA 0.825 57.138 56.287 0.042 0.000 1.128 225 K CB -0.184 32.337 32.500 0.034 0.000 0.853 225 K HN 0.856 nan 8.250 nan 0.000 0.523 226 S N -1.228 114.508 115.700 0.059 0.000 2.567 226 S HA 0.257 4.727 4.470 -0.000 0.000 0.270 226 S C 0.249 174.901 174.600 0.086 0.000 1.152 226 S CA -0.773 57.465 58.200 0.063 0.000 0.835 226 S CB 1.417 64.651 63.200 0.056 0.000 1.115 226 S HN -0.065 nan 8.310 nan 0.000 0.459 227 E N 1.219 121.474 120.200 0.092 0.000 2.085 227 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 227 E C 1.644 178.320 176.600 0.127 0.000 0.994 227 E CA 1.659 58.141 56.400 0.137 0.000 0.801 227 E CB -0.167 29.609 29.700 0.126 0.000 0.743 227 E HN 0.761 nan 8.360 nan 0.000 0.453 228 E N 0.728 120.969 120.200 0.068 0.000 2.047 228 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 228 E C 1.969 178.585 176.600 0.026 0.000 0.987 228 E CA 1.239 57.652 56.400 0.022 0.000 0.799 228 E CB -0.062 29.643 29.700 0.009 0.000 0.752 228 E HN 0.138 nan 8.360 nan 0.000 0.449 229 Q N -0.014 119.816 119.800 0.050 0.000 2.135 229 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 229 Q C 2.320 178.381 176.000 0.102 0.000 0.981 229 Q CA 1.516 57.353 55.803 0.057 0.000 0.856 229 Q CB -0.521 28.251 28.738 0.056 0.000 0.902 229 Q HN 0.267 nan 8.270 nan 0.000 0.425 230 S N 0.435 116.227 115.700 0.155 0.000 2.355 230 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 230 S C 1.957 176.757 174.600 0.333 0.000 1.031 230 S CA 1.260 59.611 58.200 0.252 0.000 0.993 230 S CB -0.058 63.317 63.200 0.292 0.000 0.859 230 S HN 0.379 nan 8.310 nan 0.000 0.453 231 R N 0.405 121.029 120.500 0.206 0.000 2.081 231 R HA -0.011 4.329 4.340 -0.000 0.000 0.235 231 R C 2.378 178.638 176.300 -0.067 0.000 1.131 231 R CA 1.403 57.397 56.100 -0.176 0.000 0.960 231 R CB -0.567 29.362 30.300 -0.619 0.000 0.856 231 R HN 0.447 nan 8.270 nan 0.000 0.436 232 L N 0.655 121.853 121.223 -0.042 0.000 1.970 232 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 232 L C 2.765 179.626 176.870 -0.015 0.000 1.071 232 L CA 1.690 56.494 54.840 -0.061 0.000 0.751 232 L CB -0.592 41.444 42.059 -0.039 0.000 0.889 232 L HN 0.393 nan 8.230 nan 0.000 0.432 233 A N -0.381 122.482 122.820 0.071 0.000 1.883 233 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 233 A C 2.461 180.207 177.584 0.269 0.000 1.186 233 A CA 1.926 54.026 52.037 0.105 0.000 0.624 233 A CB -0.925 18.218 19.000 0.238 0.000 0.822 233 A HN 0.509 nan 8.150 nan 0.000 0.444 234 A N -0.237 122.834 122.820 0.418 0.000 1.958 234 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 234 A C 2.257 180.138 177.584 0.495 0.000 1.178 234 A CA 1.923 54.322 52.037 0.604 0.000 0.642 234 A CB -0.469 19.037 19.000 0.843 0.000 0.816 234 A HN 0.610 nan 8.150 nan 0.000 0.453 235 R N -1.106 119.434 120.500 0.067 0.000 2.127 235 R HA 0.017 4.357 4.340 -0.000 0.000 0.217 235 R C 2.288 178.531 176.300 -0.095 0.000 1.074 235 R CA 1.162 57.107 56.100 -0.257 0.000 0.991 235 R CB -0.214 29.694 30.300 -0.654 0.000 0.895 235 R HN 0.550 nan 8.270 nan 0.000 0.450 236 K N 0.176 120.513 120.400 -0.105 0.000 2.063 236 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 236 K C 1.594 178.108 176.600 -0.143 0.000 1.048 236 K CA 1.595 57.783 56.287 -0.165 0.000 0.928 236 K CB -0.081 32.263 32.500 -0.259 0.000 0.713 236 K HN 0.103 nan 8.250 nan 0.000 0.442 237 Y N 0.136 120.473 120.300 0.062 0.000 2.145 237 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 237 Y C 2.343 178.293 175.900 0.083 0.000 1.145 237 Y CA 1.262 59.407 58.100 0.075 0.000 1.148 237 Y CB -0.683 37.840 38.460 0.104 0.000 0.981 237 Y HN 0.151 nan 8.280 nan 0.000 0.507 238 A N 0.261 123.248 122.820 0.279 0.000 1.940 238 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 238 A C 2.346 180.009 177.584 0.131 0.000 1.176 238 A CA 1.537 53.718 52.037 0.239 0.000 0.631 238 A CB -0.409 18.800 19.000 0.349 0.000 0.814 238 A HN 0.229 nan 8.150 nan 0.000 0.446 239 R N -0.284 120.255 120.500 0.065 0.000 2.082 239 R HA -0.137 4.203 4.340 -0.000 0.000 0.228 239 R C 2.429 178.760 176.300 0.051 0.000 1.140 239 R CA 1.837 57.956 56.100 0.031 0.000 0.920 239 R CB -1.726 28.562 30.300 -0.021 0.000 0.828 239 R HN 0.682 nan 8.270 nan 0.000 0.430 240 V N -0.587 119.351 119.914 0.039 0.000 2.313 240 V HA -0.241 3.879 4.120 -0.000 0.000 0.253 240 V C 2.420 178.563 176.094 0.083 0.000 1.070 240 V CA 2.152 64.483 62.300 0.051 0.000 1.057 240 V CB -1.175 30.675 31.823 0.046 0.000 0.653 240 V HN 0.034 nan 8.190 nan 0.000 0.450 241 V N 1.161 121.126 119.914 0.085 0.000 2.261 241 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 241 V C 2.903 179.111 176.094 0.190 0.000 1.047 241 V CA 2.805 65.146 62.300 0.068 0.000 1.015 241 V CB -0.768 31.053 31.823 -0.003 0.000 0.642 241 V HN 0.864 nan 8.190 nan 0.000 0.446 242 Q N 0.402 120.299 119.800 0.161 0.000 2.061 242 Q HA -0.316 4.024 4.340 -0.000 0.000 0.204 242 Q C 2.315 178.403 176.000 0.147 0.000 0.984 242 Q CA 2.370 58.274 55.803 0.169 0.000 0.846 242 Q CB -0.436 28.368 28.738 0.111 0.000 0.902 242 Q HN 0.549 nan 8.270 nan 0.000 0.421 243 K N 0.115 120.578 120.400 0.106 0.000 2.360 243 K HA -0.055 4.265 4.320 -0.000 0.000 0.201 243 K C 1.532 178.189 176.600 0.096 0.000 1.046 243 K CA 0.695 57.029 56.287 0.077 0.000 0.940 243 K CB 0.018 32.549 32.500 0.052 0.000 0.748 243 K HN 0.376 nan 8.250 nan 0.000 0.465 244 L N 0.186 121.510 121.223 0.170 0.000 2.629 244 L HA 0.120 4.460 4.340 -0.000 0.000 0.230 244 L C 0.516 177.486 176.870 0.166 0.000 1.151 244 L CA 0.318 55.279 54.840 0.203 0.000 0.924 244 L CB 0.139 42.379 42.059 0.301 0.000 1.137 244 L HN 0.373 nan 8.230 nan 0.000 0.457 245 G N 0.542 109.400 108.800 0.098 0.000 2.370 245 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.268 245 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.268 245 G C -0.516 174.194 174.900 -0.317 0.000 1.122 245 G CA -0.465 44.574 45.100 -0.101 0.000 0.963 245 G HN 0.174 nan 8.290 nan 0.000 0.500 246 F N -1.043 118.919 119.950 0.020 0.000 2.556 246 F HA 0.536 5.063 4.527 -0.000 0.000 0.314 246 F C -1.904 173.913 175.800 0.028 0.000 1.106 246 F CA -2.660 55.354 58.000 0.023 0.000 0.911 246 F CB 2.354 41.369 39.000 0.025 0.000 1.190 246 F HN -0.127 nan 8.300 nan 0.000 0.448 247 P HA 0.025 nan 4.420 nan 0.000 0.290 247 P C -0.372 177.011 177.300 0.138 0.000 1.584 247 P CA 0.139 63.312 63.100 0.121 0.000 0.813 247 P CB -0.489 31.265 31.700 0.090 0.000 1.775 248 A N 0.960 123.882 122.820 0.169 0.000 2.545 248 A HA 0.082 4.402 4.320 -0.000 0.000 0.253 248 A C 0.793 178.461 177.584 0.140 0.000 1.074 248 A CA 0.460 52.589 52.037 0.152 0.000 0.760 248 A CB 0.006 19.102 19.000 0.160 0.000 1.005 248 A HN 0.196 nan 8.150 nan 0.000 0.506 249 K N 0.518 121.003 120.400 0.142 0.000 2.531 249 K HA 0.670 4.990 4.320 -0.000 0.000 0.265 249 K C -1.171 175.588 176.600 0.264 0.000 1.045 249 K CA -0.478 55.904 56.287 0.158 0.000 1.040 249 K CB 0.891 33.456 32.500 0.108 0.000 1.436 249 K HN 0.535 nan 8.250 nan 0.000 0.571 250 F N 1.867 121.849 119.950 0.054 0.000 2.706 250 F HA 0.293 4.820 4.527 -0.000 0.000 0.365 250 F C -1.291 174.555 175.800 0.077 0.000 1.469 250 F CA -0.493 57.550 58.000 0.071 0.000 1.110 250 F CB 0.296 39.332 39.000 0.060 0.000 1.893 250 F HN 0.162 nan 8.300 nan 0.000 0.573 251 L N 1.113 122.305 121.223 -0.051 0.000 2.395 251 L HA 0.309 4.649 4.340 -0.000 0.000 0.269 251 L C 0.294 177.094 176.870 -0.116 0.000 1.133 251 L CA -0.646 54.167 54.840 -0.045 0.000 0.812 251 L CB 0.345 42.390 42.059 -0.024 0.000 1.125 251 L HN 0.284 nan 8.230 nan 0.000 0.452 252 D N 0.929 121.304 120.400 -0.041 0.000 2.720 252 D HA -0.275 4.365 4.640 -0.000 0.000 0.229 252 D C -0.370 175.892 176.300 -0.063 0.000 1.198 252 D CA 0.745 54.724 54.000 -0.037 0.000 0.639 252 D CB -1.139 39.627 40.800 -0.058 0.000 1.003 252 D HN 0.361 nan 8.370 nan 0.000 0.411 253 F N 1.083 120.908 119.950 -0.208 0.000 2.572 253 F HA 0.300 4.827 4.527 -0.000 0.000 0.370 253 F C 0.543 176.295 175.800 -0.079 0.000 1.103 253 F CA 0.085 57.954 58.000 -0.219 0.000 1.286 253 F CB 0.581 39.495 39.000 -0.143 0.000 1.105 253 F HN -0.045 nan 8.300 nan 0.000 0.583 254 K N 6.948 126.882 120.400 -0.777 0.000 2.542 254 K HA 0.388 4.708 4.320 -0.000 0.000 0.259 254 K C -1.701 174.546 176.600 -0.588 0.000 0.932 254 K CA -0.873 55.132 56.287 -0.471 0.000 0.820 254 K CB 1.276 33.640 32.500 -0.227 0.000 1.345 254 K HN 0.544 nan 8.250 nan 0.000 0.432 255 I N 4.523 124.927 120.570 -0.278 0.000 2.471 255 I HA 0.043 4.213 4.170 -0.000 0.000 0.286 255 I C 0.961 176.994 176.117 -0.139 0.000 1.079 255 I CA 0.226 61.421 61.300 -0.174 0.000 1.398 255 I CB 1.403 39.392 38.000 -0.019 0.000 1.403 255 I HN 0.742 nan 8.210 nan 0.000 0.530 256 Q N 4.443 124.159 119.800 -0.139 0.000 2.394 256 Q HA 0.203 4.543 4.340 -0.000 0.000 0.218 256 Q C 0.429 176.388 176.000 -0.067 0.000 0.907 256 Q CA 0.575 56.315 55.803 -0.105 0.000 0.919 256 Q CB 0.712 29.381 28.738 -0.116 0.000 1.051 256 Q HN 0.725 nan 8.270 nan 0.000 0.538 257 N N -0.303 118.364 118.700 -0.056 0.000 2.636 257 N HA 0.338 5.078 4.740 -0.000 0.000 0.261 257 N C -1.507 173.986 175.510 -0.028 0.000 1.195 257 N CA -0.053 52.974 53.050 -0.037 0.000 0.902 257 N CB 1.565 40.032 38.487 -0.033 0.000 1.627 257 N HN -0.093 nan 8.380 nan 0.000 0.491 258 M N 0.986 120.571 119.600 -0.025 0.000 2.501 258 M HA 0.541 5.021 4.480 -0.000 0.000 0.293 258 M C -1.496 174.790 176.300 -0.023 0.000 1.192 258 M CA -0.976 54.310 55.300 -0.022 0.000 0.886 258 M CB 2.015 34.596 32.600 -0.032 0.000 1.710 258 M HN 0.016 nan 8.290 nan 0.000 0.457 259 V N 0.998 120.902 119.914 -0.016 0.000 2.604 259 V HA 0.943 5.063 4.120 -0.000 0.000 0.305 259 V C 0.188 176.273 176.094 -0.015 0.000 1.043 259 V CA -0.378 61.917 62.300 -0.008 0.000 0.888 259 V CB 1.808 33.635 31.823 0.006 0.000 0.995 259 V HN 1.073 nan 8.190 nan 0.000 0.429 260 G N 2.002 110.792 108.800 -0.018 0.000 2.605 260 G HA2 0.828 4.788 3.960 -0.000 0.000 0.296 260 G HA3 0.828 4.788 3.960 -0.000 0.000 0.296 260 G C -0.818 174.068 174.900 -0.024 0.000 1.304 260 G CA -0.265 44.817 45.100 -0.030 0.000 0.941 260 G HN 1.062 nan 8.290 nan 0.000 0.475 261 S N -1.999 113.674 115.700 -0.046 0.000 2.570 261 S HA 0.817 5.287 4.470 -0.000 0.000 0.270 261 S C -0.358 174.172 174.600 -0.117 0.000 1.149 261 S CA -0.235 57.934 58.200 -0.051 0.000 0.837 261 S CB 1.197 64.391 63.200 -0.010 0.000 1.124 261 S HN 2.174 nan 8.310 nan 0.000 0.465 262 C N -0.464 118.753 119.300 -0.138 0.000 3.211 262 C HA 0.850 5.310 4.460 -0.000 0.000 0.350 262 C C -2.089 172.840 174.990 -0.102 0.000 1.413 262 C CA -0.713 58.198 59.018 -0.178 0.000 1.203 262 C CB 0.617 28.122 27.740 -0.392 0.000 1.506 262 C HN 1.000 nan 8.230 nan 0.000 0.448 263 D N 0.291 120.649 120.400 -0.070 0.000 2.549 263 D HA 0.471 5.111 4.640 -0.000 0.000 0.251 263 D C 0.822 177.145 176.300 0.038 0.000 1.153 263 D CA -0.254 53.737 54.000 -0.015 0.000 0.861 263 D CB 2.095 42.887 40.800 -0.013 0.000 1.207 263 D HN 1.177 nan 8.370 nan 0.000 0.543 264 V N 1.435 121.370 119.914 0.035 0.000 3.510 264 V HA 0.121 4.241 4.120 -0.000 0.000 0.270 264 V C 0.920 177.030 176.094 0.027 0.000 1.201 264 V CA 0.274 62.642 62.300 0.113 0.000 1.166 264 V CB -0.709 31.061 31.823 -0.089 0.000 0.825 264 V HN 0.628 nan 8.190 nan 0.000 0.484 265 K N -0.168 120.215 120.400 -0.029 0.000 3.446 265 K HA -0.199 4.121 4.320 -0.000 0.000 0.312 265 K C -0.264 176.439 176.600 0.171 0.000 1.329 265 K CA 1.511 57.847 56.287 0.082 0.000 0.935 265 K CB -2.391 30.214 32.500 0.177 0.000 1.281 265 K HN 0.934 nan 8.250 nan 0.000 0.457 266 F N -1.557 118.441 119.950 0.080 0.000 2.641 266 F HA 0.645 5.172 4.527 0.000 0.000 0.308 266 F C -2.774 173.052 175.800 0.042 0.000 1.105 266 F CA -2.659 55.371 58.000 0.050 0.000 0.964 266 F CB 1.318 40.339 39.000 0.035 0.000 1.294 266 F HN -0.284 nan 8.300 nan 0.000 0.442 267 P HA 0.285 nan 4.420 nan 0.000 0.269 267 P C -0.676 176.727 177.300 0.172 0.000 1.209 267 P CA 0.168 63.335 63.100 0.113 0.000 0.776 267 P CB 1.599 33.362 31.700 0.105 0.000 0.876 268 I N 2.803 123.414 120.570 0.068 0.000 2.493 268 I HA 0.360 4.530 4.170 -0.000 0.000 0.298 268 I C 1.021 177.154 176.117 0.027 0.000 0.998 268 I CA -1.033 60.314 61.300 0.079 0.000 1.137 268 I CB 1.939 39.929 38.000 -0.017 0.000 1.310 268 I HN 0.121 nan 8.210 nan 0.000 0.445 269 R N 5.451 125.987 120.500 0.060 0.000 2.593 269 R HA 0.307 4.647 4.340 -0.000 0.000 0.282 269 R C 0.867 177.070 176.300 -0.162 0.000 1.300 269 R CA -0.274 55.826 56.100 0.001 0.000 1.221 269 R CB 0.350 30.709 30.300 0.098 0.000 1.157 269 R HN 0.663 nan 8.270 nan 0.000 0.555 270 L N 1.547 122.606 121.223 -0.273 0.000 2.127 270 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 270 L C 1.651 178.260 176.870 -0.436 0.000 1.089 270 L CA 1.542 56.082 54.840 -0.500 0.000 0.757 270 L CB -0.349 41.177 42.059 -0.888 0.000 0.899 270 L HN 0.530 nan 8.230 nan 0.000 0.434 271 E N 0.656 120.715 120.200 -0.237 0.000 2.097 271 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 271 E C 2.279 178.809 176.600 -0.117 0.000 1.000 271 E CA 1.358 57.717 56.400 -0.069 0.000 0.804 271 E CB -0.652 29.059 29.700 0.019 0.000 0.740 271 E HN 0.487 nan 8.360 nan 0.000 0.454 272 G N 1.383 110.079 108.800 -0.174 0.000 2.394 272 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.214 272 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.214 272 G C 1.533 175.980 174.900 -0.756 0.000 1.176 272 G CA 0.456 45.428 45.100 -0.213 0.000 0.786 272 G HN 0.184 nan 8.290 nan 0.000 0.533 273 L N 0.483 120.966 121.223 -1.234 0.000 2.042 273 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 273 L C 2.797 179.413 176.870 -0.423 0.000 1.076 273 L CA 1.339 55.456 54.840 -1.205 0.000 0.749 273 L CB -0.220 41.345 42.059 -0.823 0.000 0.893 273 L HN 0.181 nan 8.230 nan 0.000 0.432 274 V N 0.017 119.779 119.914 -0.252 0.000 2.626 274 V HA -0.245 3.875 4.120 -0.000 0.000 0.252 274 V C 2.297 178.400 176.094 0.016 0.000 1.067 274 V CA 1.380 63.656 62.300 -0.039 0.000 1.081 274 V CB -0.046 31.810 31.823 0.054 0.000 0.686 274 V HN 0.436 nan 8.190 nan 0.000 0.468 275 L N 0.631 121.843 121.223 -0.019 0.000 1.994 275 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 275 L C 2.586 179.506 176.870 0.083 0.000 1.071 275 L CA 2.972 57.835 54.840 0.039 0.000 0.745 275 L CB -1.002 41.085 42.059 0.046 0.000 0.892 275 L HN 0.629 nan 8.230 nan 0.000 0.431 276 T N -4.174 110.461 114.554 0.135 0.000 3.081 276 T HA -0.063 4.287 4.350 -0.000 0.000 0.255 276 T C 1.259 176.051 174.700 0.154 0.000 1.113 276 T CA 0.304 62.526 62.100 0.203 0.000 1.082 276 T CB -0.366 68.730 68.868 0.380 0.000 0.939 276 T HN 0.538 nan 8.240 nan 0.000 0.506 277 H N -0.034 119.054 119.070 0.031 0.000 2.510 277 H HA 0.288 4.844 4.556 -0.000 0.000 0.266 277 H C 1.418 176.799 175.328 0.088 0.000 1.146 277 H CA -0.310 55.773 56.048 0.058 0.000 0.993 277 H CB 0.726 30.544 29.762 0.094 0.000 1.727 277 H HN 0.268 nan 8.280 nan 0.000 0.590 278 Q N 2.002 121.890 119.800 0.147 0.000 2.156 278 Q HA -0.252 4.088 4.340 -0.000 0.000 0.211 278 Q C 2.456 178.522 176.000 0.109 0.000 0.995 278 Q CA 2.131 57.996 55.803 0.104 0.000 0.877 278 Q CB 0.013 28.792 28.738 0.068 0.000 0.920 278 Q HN 0.626 nan 8.270 nan 0.000 0.416 279 Q N -1.444 118.454 119.800 0.163 0.000 2.248 279 Q HA -0.191 4.149 4.340 -0.000 0.000 0.208 279 Q C 1.175 177.212 176.000 0.062 0.000 0.984 279 Q CA 1.770 57.654 55.803 0.134 0.000 0.875 279 Q CB -0.391 28.474 28.738 0.212 0.000 0.910 279 Q HN 0.619 nan 8.270 nan 0.000 0.433 280 F N 0.156 119.986 119.950 -0.201 0.000 2.784 280 F HA 0.308 4.835 4.527 0.000 0.000 0.323 280 F C 0.806 176.314 175.800 -0.485 0.000 1.085 280 F CA -0.742 57.001 58.000 -0.427 0.000 1.196 280 F CB 0.984 39.492 39.000 -0.821 0.000 1.053 280 F HN -0.148 nan 8.300 nan 0.000 0.578 281 S N -0.106 115.561 115.700 -0.055 0.000 2.690 281 S HA 0.580 5.050 4.470 -0.000 0.000 0.291 281 S C -0.325 174.294 174.600 0.031 0.000 1.138 281 S CA -0.602 57.594 58.200 -0.007 0.000 1.013 281 S CB 1.856 65.107 63.200 0.086 0.000 1.053 281 S HN 0.025 nan 8.310 nan 0.000 0.539 282 S N 1.422 117.164 115.700 0.070 0.000 2.689 282 S HA 0.489 4.959 4.470 -0.000 0.000 0.274 282 S C -2.119 172.583 174.600 0.170 0.000 1.176 282 S CA -0.512 57.737 58.200 0.081 0.000 1.014 282 S CB 0.653 63.874 63.200 0.035 0.000 1.071 282 S HN 0.686 nan 8.310 nan 0.000 0.478 283 Y N 4.134 124.443 120.300 0.016 0.000 2.475 283 Y HA 0.522 5.072 4.550 0.000 0.000 0.343 283 Y C -1.175 174.742 175.900 0.027 0.000 1.068 283 Y CA -0.690 57.424 58.100 0.023 0.000 1.307 283 Y CB 0.933 39.391 38.460 -0.002 0.000 1.097 283 Y HN 0.586 nan 8.280 nan 0.000 0.530 284 E N 7.261 127.289 120.200 -0.287 0.000 2.149 284 E HA 0.274 4.624 4.350 -0.000 0.000 0.255 284 E C -2.303 174.121 176.600 -0.294 0.000 0.888 284 E CA -2.035 54.190 56.400 -0.291 0.000 0.742 284 E CB 1.763 31.401 29.700 -0.105 0.000 1.164 284 E HN 0.463 nan 8.360 nan 0.000 0.422 285 P HA -0.174 nan 4.420 nan 0.000 0.218 285 P C 0.820 178.059 177.300 -0.101 0.000 1.146 285 P CA 1.249 64.201 63.100 -0.247 0.000 0.813 285 P CB 0.450 32.014 31.700 -0.227 0.000 0.778 286 E N -1.649 118.501 120.200 -0.084 0.000 2.274 286 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 286 E C 1.289 177.891 176.600 0.003 0.000 0.996 286 E CA 0.533 56.912 56.400 -0.034 0.000 0.840 286 E CB -0.212 29.469 29.700 -0.032 0.000 0.772 286 E HN 0.171 nan 8.360 nan 0.000 0.491 287 L N -1.036 120.198 121.223 0.019 0.000 2.425 287 L HA 0.273 4.613 4.340 -0.000 0.000 0.215 287 L C -0.192 176.811 176.870 0.222 0.000 1.065 287 L CA 0.649 55.540 54.840 0.084 0.000 0.842 287 L CB 0.424 42.520 42.059 0.061 0.000 1.033 287 L HN -0.023 nan 8.230 nan 0.000 0.474 288 F N -0.044 119.906 119.950 0.000 0.000 2.680 288 F HA 0.319 4.846 4.527 0.000 0.000 0.315 288 F C -2.074 173.780 175.800 0.091 0.000 1.099 288 F CA -1.222 56.813 58.000 0.058 0.000 1.033 288 F CB 1.182 40.224 39.000 0.070 0.000 1.285 288 F HN -0.225 nan 8.300 nan 0.000 0.457 289 P HA 0.134 nan 4.420 nan 0.000 0.230 289 P C 0.391 177.742 177.300 0.085 0.000 1.158 289 P CA 0.825 63.848 63.100 -0.128 0.000 0.769 289 P CB 0.268 31.876 31.700 -0.153 0.000 0.807 290 G N 0.223 109.014 108.800 -0.015 0.000 2.417 290 G HA2 0.505 4.465 3.960 -0.000 0.000 0.334 290 G HA3 0.505 4.465 3.960 -0.000 0.000 0.334 290 G C -1.340 173.671 174.900 0.185 0.000 1.150 290 G CA -0.740 44.286 45.100 -0.124 0.000 0.923 290 G HN 0.233 nan 8.290 nan 0.000 0.485 291 L N 1.346 122.546 121.223 -0.039 0.000 2.305 291 L HA 0.566 4.905 4.340 -0.000 0.000 0.281 291 L C -0.383 176.511 176.870 0.040 0.000 1.085 291 L CA -0.726 54.167 54.840 0.088 0.000 0.813 291 L CB 0.588 42.570 42.059 -0.129 0.000 1.157 291 L HN 0.335 nan 8.230 nan 0.000 0.436 292 I N 5.517 126.148 120.570 0.102 0.000 2.304 292 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 292 I C -1.074 175.105 176.117 0.102 0.000 1.018 292 I CA -0.313 61.025 61.300 0.065 0.000 1.260 292 I CB 0.806 38.815 38.000 0.015 0.000 1.390 292 I HN 0.522 nan 8.210 nan 0.000 0.475 293 Y N 6.725 127.036 120.300 0.018 0.000 2.342 293 Y HA 0.425 4.975 4.550 0.000 0.000 0.338 293 Y C -0.029 175.929 175.900 0.096 0.000 0.965 293 Y CA -0.701 57.439 58.100 0.066 0.000 1.159 293 Y CB 0.806 39.287 38.460 0.035 0.000 1.157 293 Y HN 0.429 nan 8.280 nan 0.000 0.486 294 R N 7.041 127.488 120.500 -0.087 0.000 2.522 294 R HA 0.255 4.595 4.340 -0.000 0.000 0.290 294 R C -0.379 175.992 176.300 0.117 0.000 1.216 294 R CA -0.486 55.626 56.100 0.020 0.000 1.250 294 R CB 0.680 30.942 30.300 -0.063 0.000 1.143 294 R HN 0.708 nan 8.270 nan 0.000 0.553 295 M N 2.837 122.642 119.600 0.342 0.000 2.245 295 M HA 0.075 4.555 4.480 -0.000 0.000 0.344 295 M C 0.760 177.214 176.300 0.256 0.000 1.170 295 M CA 0.506 56.081 55.300 0.459 0.000 1.135 295 M CB 0.703 33.551 32.600 0.413 0.000 1.574 295 M HN 0.584 nan 8.290 nan 0.000 0.452 296 I N 2.002 122.738 120.570 0.276 0.000 2.731 296 I HA 0.031 4.201 4.170 -0.000 0.000 0.260 296 I C 0.815 177.005 176.117 0.121 0.000 1.138 296 I CA 0.609 61.985 61.300 0.126 0.000 1.461 296 I CB 0.060 38.103 38.000 0.072 0.000 1.128 296 I HN 0.531 nan 8.210 nan 0.000 0.438 297 K N 2.737 123.235 120.400 0.162 0.000 2.656 297 K HA 0.341 4.661 4.320 -0.000 0.000 0.241 297 K C -2.647 174.028 176.600 0.125 0.000 0.967 297 K CA -1.718 54.641 56.287 0.119 0.000 0.946 297 K CB 1.857 34.422 32.500 0.109 0.000 1.164 297 K HN -0.135 nan 8.250 nan 0.000 0.459 298 P HA 0.205 nan 4.420 nan 0.000 0.276 298 P C -0.616 176.740 177.300 0.094 0.000 1.244 298 P CA -0.536 62.616 63.100 0.086 0.000 0.801 298 P CB 0.833 32.577 31.700 0.073 0.000 1.006 299 R N 1.884 122.424 120.500 0.066 0.000 2.853 299 R HA 0.242 4.582 4.340 -0.000 0.000 0.238 299 R C 0.060 176.395 176.300 0.058 0.000 1.538 299 R CA -0.019 56.116 56.100 0.058 0.000 1.166 299 R CB -1.587 28.731 30.300 0.030 0.000 1.201 299 R HN 0.468 nan 8.270 nan 0.000 0.606 300 I N -0.523 120.099 120.570 0.087 0.000 2.865 300 I HA 0.467 4.637 4.170 -0.000 0.000 0.302 300 I C -1.173 175.012 176.117 0.114 0.000 1.140 300 I CA -1.028 60.320 61.300 0.080 0.000 1.021 300 I CB 2.146 40.188 38.000 0.070 0.000 1.233 300 I HN -0.083 nan 8.210 nan 0.000 0.427 301 V N 5.230 125.198 119.914 0.090 0.000 2.435 301 V HA 0.582 4.702 4.120 -0.000 0.000 0.290 301 V C -0.217 175.947 176.094 0.116 0.000 1.030 301 V CA -0.407 61.956 62.300 0.104 0.000 0.881 301 V CB 1.206 33.059 31.823 0.051 0.000 0.983 301 V HN 0.611 nan 8.190 nan 0.000 0.445 302 L N 5.380 126.699 121.223 0.160 0.000 2.342 302 L HA 0.634 4.974 4.340 -0.000 0.000 0.271 302 L C -0.555 176.371 176.870 0.094 0.000 1.008 302 L CA -0.243 54.676 54.840 0.133 0.000 0.818 302 L CB 1.739 43.877 42.059 0.131 0.000 1.296 302 L HN 0.411 nan 8.230 nan 0.000 0.427 303 L N 3.902 125.160 121.223 0.059 0.000 2.343 303 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 303 L C -0.897 175.844 176.870 -0.215 0.000 0.996 303 L CA -0.293 54.518 54.840 -0.049 0.000 0.831 303 L CB 1.491 43.627 42.059 0.129 0.000 1.232 303 L HN 0.460 nan 8.230 nan 0.000 0.413 304 I N 2.989 123.322 120.570 -0.394 0.000 2.378 304 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 304 I C -0.730 175.009 176.117 -0.629 0.000 0.992 304 I CA -0.293 60.795 61.300 -0.353 0.000 1.154 304 I CB 1.485 39.372 38.000 -0.189 0.000 1.315 304 I HN 0.299 nan 8.210 nan 0.000 0.448 305 F N 4.147 124.093 119.950 -0.007 0.000 2.507 305 F HA 0.274 4.801 4.527 -0.000 0.000 0.327 305 F C 1.220 176.983 175.800 -0.063 0.000 1.068 305 F CA -0.851 57.132 58.000 -0.029 0.000 0.965 305 F CB 1.474 40.462 39.000 -0.019 0.000 1.192 305 F HN 0.303 nan 8.300 nan 0.000 0.476 306 V N -0.745 119.231 119.914 0.103 0.000 2.660 306 V HA -0.225 3.895 4.120 -0.000 0.000 0.257 306 V C 1.795 177.916 176.094 0.044 0.000 1.088 306 V CA 2.210 64.531 62.300 0.034 0.000 1.106 306 V CB -1.195 30.651 31.823 0.039 0.000 0.686 306 V HN 0.860 nan 8.190 nan 0.000 0.481 307 S N 0.208 115.954 115.700 0.076 0.000 2.453 307 S HA 0.282 4.752 4.470 -0.000 0.000 0.231 307 S C 1.880 176.478 174.600 -0.004 0.000 1.005 307 S CA 1.197 59.418 58.200 0.035 0.000 0.949 307 S CB -0.003 63.211 63.200 0.024 0.000 0.774 307 S HN 1.921 nan 8.310 nan 0.000 0.510 308 G N 0.461 109.251 108.800 -0.017 0.000 2.201 308 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.212 308 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.212 308 G C -0.039 174.833 174.900 -0.047 0.000 0.994 308 G CA -0.130 44.887 45.100 -0.138 0.000 0.644 308 G HN 0.447 nan 8.290 nan 0.000 0.508 309 K N 0.451 120.886 120.400 0.059 0.000 2.237 309 K HA 0.681 5.001 4.320 -0.000 0.000 0.270 309 K C 0.037 176.763 176.600 0.210 0.000 1.015 309 K CA -0.275 56.071 56.287 0.098 0.000 0.949 309 K CB 2.052 34.593 32.500 0.067 0.000 0.976 309 K HN 0.311 nan 8.250 nan 0.000 0.472 310 V N 1.846 121.856 119.914 0.159 0.000 2.808 310 V HA 0.299 4.419 4.120 -0.000 0.000 0.308 310 V C -0.616 175.564 176.094 0.143 0.000 1.099 310 V CA -1.013 61.392 62.300 0.175 0.000 0.920 310 V CB 2.381 34.306 31.823 0.169 0.000 1.014 310 V HN 0.421 nan 8.190 nan 0.000 0.425 311 V N 5.615 125.642 119.914 0.189 0.000 2.628 311 V HA 0.667 4.787 4.120 -0.000 0.000 0.306 311 V C -0.821 175.337 176.094 0.108 0.000 1.045 311 V CA -0.595 61.791 62.300 0.144 0.000 0.905 311 V CB 1.828 33.779 31.823 0.213 0.000 0.997 311 V HN 0.665 nan 8.190 nan 0.000 0.436 312 L N 4.104 125.368 121.223 0.069 0.000 2.408 312 L HA 0.885 5.225 4.340 -0.000 0.000 0.268 312 L C 0.048 176.941 176.870 0.039 0.000 0.986 312 L CA -0.042 54.838 54.840 0.066 0.000 0.820 312 L CB 2.359 44.459 42.059 0.069 0.000 1.303 312 L HN 0.897 nan 8.230 nan 0.000 0.411 313 T N -2.309 112.269 114.554 0.040 0.000 2.787 313 T HA 0.737 5.087 4.350 -0.000 0.000 0.297 313 T C 0.427 175.136 174.700 0.016 0.000 1.221 313 T CA -0.246 61.865 62.100 0.018 0.000 1.006 313 T CB 1.752 70.629 68.868 0.015 0.000 1.328 313 T HN 1.178 nan 8.240 nan 0.000 0.509 314 G N -0.356 108.445 108.800 0.002 0.000 2.159 314 G HA2 0.233 4.193 3.960 -0.000 0.000 0.227 314 G HA3 0.233 4.193 3.960 -0.000 0.000 0.227 314 G C 0.257 175.153 174.900 -0.006 0.000 0.986 314 G CA -0.036 45.063 45.100 -0.001 0.000 0.651 314 G HN 1.526 nan 8.290 nan 0.000 0.523 315 A N -0.101 122.710 122.820 -0.014 0.000 2.354 315 A HA 0.754 5.074 4.320 -0.000 0.000 0.269 315 A C 1.246 178.813 177.584 -0.028 0.000 1.109 315 A CA 0.244 52.267 52.037 -0.024 0.000 0.800 315 A CB 0.669 19.640 19.000 -0.049 0.000 1.045 315 A HN 0.079 nan 8.150 nan 0.000 0.489 316 K N 0.435 120.821 120.400 -0.023 0.000 2.308 316 K HA 0.144 4.464 4.320 -0.000 0.000 0.197 316 K C 0.348 176.938 176.600 -0.017 0.000 1.049 316 K CA 1.255 57.529 56.287 -0.021 0.000 0.991 316 K CB 0.257 32.748 32.500 -0.015 0.000 0.836 316 K HN 0.815 nan 8.250 nan 0.000 0.500 317 V N -2.156 117.744 119.914 -0.024 0.000 2.841 317 V HA 0.418 4.538 4.120 -0.000 0.000 0.310 317 V C 1.113 177.161 176.094 -0.077 0.000 1.090 317 V CA -1.101 61.185 62.300 -0.025 0.000 0.930 317 V CB 2.356 34.179 31.823 0.001 0.000 1.014 317 V HN 0.028 nan 8.190 nan 0.000 0.425 318 R N 2.536 122.976 120.500 -0.100 0.000 2.190 318 R HA -0.285 4.055 4.340 -0.000 0.000 0.255 318 R C 2.044 178.093 176.300 -0.420 0.000 1.143 318 R CA 2.892 58.838 56.100 -0.257 0.000 0.965 318 R CB -0.591 29.659 30.300 -0.082 0.000 0.889 318 R HN 1.108 nan 8.270 nan 0.000 0.448 319 A N 0.786 123.539 122.820 -0.112 0.000 1.908 319 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 319 A C 1.886 179.461 177.584 -0.015 0.000 1.181 319 A CA 1.919 53.972 52.037 0.026 0.000 0.627 319 A CB -0.548 18.504 19.000 0.087 0.000 0.818 319 A HN 0.617 nan 8.150 nan 0.000 0.445 320 E N -0.390 119.785 120.200 -0.041 0.000 2.118 320 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 320 E C 1.846 178.433 176.600 -0.022 0.000 0.992 320 E CA 1.270 57.665 56.400 -0.009 0.000 0.804 320 E CB -0.351 29.345 29.700 -0.008 0.000 0.741 320 E HN 0.731 nan 8.360 nan 0.000 0.458 321 I N 0.288 120.773 120.570 -0.141 0.000 2.202 321 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 321 I C 2.019 178.143 176.117 0.011 0.000 1.091 321 I CA 1.007 62.234 61.300 -0.121 0.000 1.368 321 I CB -0.212 37.629 38.000 -0.265 0.000 1.058 321 I HN 0.071 nan 8.210 nan 0.000 0.410 322 Y N 0.767 121.122 120.300 0.091 0.000 2.145 322 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 322 Y C 2.565 178.548 175.900 0.139 0.000 1.145 322 Y CA 1.231 59.402 58.100 0.119 0.000 1.148 322 Y CB -1.060 37.447 38.460 0.078 0.000 0.981 322 Y HN 0.243 nan 8.280 nan 0.000 0.507 323 E N 0.166 120.512 120.200 0.243 0.000 2.038 323 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 323 E C 2.407 179.095 176.600 0.147 0.000 1.000 323 E CA 1.336 57.835 56.400 0.165 0.000 0.803 323 E CB -0.252 29.519 29.700 0.119 0.000 0.750 323 E HN 0.368 nan 8.360 nan 0.000 0.448 324 A N 0.381 123.288 122.820 0.146 0.000 1.940 324 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 324 A C 2.001 179.683 177.584 0.163 0.000 1.176 324 A CA 1.396 53.516 52.037 0.138 0.000 0.631 324 A CB -0.852 18.230 19.000 0.136 0.000 0.814 324 A HN 0.520 nan 8.150 nan 0.000 0.446 325 F N 0.655 120.650 119.950 0.076 0.000 2.186 325 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 325 F C 2.058 177.914 175.800 0.093 0.000 1.090 325 F CA 1.903 59.951 58.000 0.080 0.000 1.307 325 F CB -0.249 38.810 39.000 0.099 0.000 1.019 325 F HN 0.233 nan 8.300 nan 0.000 0.489 326 E N 0.442 120.643 120.200 0.001 0.000 2.106 326 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 326 E C 1.803 178.354 176.600 -0.081 0.000 0.984 326 E CA 1.430 57.781 56.400 -0.082 0.000 0.806 326 E CB -0.450 29.266 29.700 0.027 0.000 0.750 326 E HN 0.438 nan 8.360 nan 0.000 0.458 327 N N -0.366 118.314 118.700 -0.035 0.000 2.244 327 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 327 N C 1.518 176.965 175.510 -0.105 0.000 1.016 327 N CA 0.728 53.757 53.050 -0.034 0.000 0.866 327 N CB -0.048 38.446 38.487 0.012 0.000 0.980 327 N HN 0.123 nan 8.380 nan 0.000 0.430 328 I N -0.729 119.738 120.570 -0.172 0.000 2.584 328 I HA -0.084 4.086 4.170 -0.000 0.000 0.255 328 I C 1.687 177.651 176.117 -0.255 0.000 1.145 328 I CA 0.458 61.602 61.300 -0.260 0.000 1.462 328 I CB -0.195 37.646 38.000 -0.266 0.000 1.102 328 I HN 0.092 nan 8.210 nan 0.000 0.433 329 Y N 2.317 122.328 120.300 -0.481 0.000 2.081 329 Y HA -0.232 4.318 4.550 -0.000 0.000 0.280 329 Y C -0.656 175.146 175.900 -0.163 0.000 1.163 329 Y CA 2.168 60.025 58.100 -0.405 0.000 1.135 329 Y CB -1.887 36.242 38.460 -0.552 0.000 0.970 329 Y HN 0.186 nan 8.280 nan 0.000 0.498 330 P HA -0.247 nan 4.420 nan 0.000 0.213 330 P C 1.864 179.052 177.300 -0.185 0.000 1.170 330 P CA 2.604 65.624 63.100 -0.133 0.000 0.902 330 P CB -0.177 31.492 31.700 -0.051 0.000 0.789 331 I N -1.775 118.708 120.570 -0.144 0.000 2.145 331 I HA -0.279 3.891 4.170 -0.000 0.000 0.244 331 I C 2.101 178.190 176.117 -0.047 0.000 1.075 331 I CA 1.460 62.697 61.300 -0.106 0.000 1.332 331 I CB -0.910 36.968 38.000 -0.204 0.000 1.033 331 I HN -0.069 nan 8.210 nan 0.000 0.410 332 L N 0.626 121.781 121.223 -0.115 0.000 2.046 332 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 332 L C 2.446 179.357 176.870 0.070 0.000 1.077 332 L CA 1.748 56.587 54.840 -0.001 0.000 0.747 332 L CB -0.990 41.020 42.059 -0.082 0.000 0.896 332 L HN 0.152 nan 8.230 nan 0.000 0.432 333 K N -0.610 119.677 120.400 -0.187 0.000 2.103 333 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 333 K C 1.908 178.315 176.600 -0.321 0.000 1.048 333 K CA 1.296 57.362 56.287 -0.368 0.000 0.930 333 K CB -0.541 31.657 32.500 -0.503 0.000 0.716 333 K HN 0.472 nan 8.250 nan 0.000 0.444 334 G N -0.453 108.155 108.800 -0.320 0.000 2.535 334 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 334 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 334 G C 0.796 175.242 174.900 -0.757 0.000 1.122 334 G CA 0.427 45.215 45.100 -0.520 0.000 0.769 334 G HN 0.214 nan 8.290 nan 0.000 0.549 335 F N 0.145 120.044 119.950 -0.084 0.000 2.764 335 F HA 0.309 4.836 4.527 0.000 0.000 0.310 335 F C 1.126 176.930 175.800 0.008 0.000 1.124 335 F CA -1.098 56.875 58.000 -0.045 0.000 1.252 335 F CB 0.364 39.329 39.000 -0.058 0.000 1.010 335 F HN -0.037 nan 8.300 nan 0.000 0.518 336 R N 0.658 121.204 120.500 0.077 0.000 2.679 336 R HA 0.237 4.577 4.340 -0.000 0.000 0.268 336 R C -0.039 176.310 176.300 0.081 0.000 1.044 336 R CA -0.227 55.946 56.100 0.123 0.000 1.105 336 R CB 0.709 30.836 30.300 -0.288 0.000 0.989 336 R HN 0.108 nan 8.270 nan 0.000 0.447 337 K N 0.000 120.477 120.400 0.128 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.335 56.287 0.080 0.000 0.838 337 K CB 0.000 32.553 32.500 0.088 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543