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 2zxx_1_C DATA FIRST_RESID 179 DATA SEQUENCE KAPAYQRFHA LAQPGLPGLV LPYKYQVLVE XFRSXDTIVS XLHNRSETVT DATA SEQUENCE FAKVKQGVQE XXRKRFEERN VGQIKTVYPT SYRFRQECNV PTFKDSIKRS DATA SEQUENCE DYQLTIEPLL GQEXXGATQL TATCLLQRRQ VFRQNLVERV KEQHKVFLAS DATA SEQUENCE LNPPXAVPDD QLTRWHPRFN VDEVPDIEPA ELPQPPV 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 179 K HA 0.000 nan 4.320 nan 0.000 0.191 179 K C 0.000 176.540 176.600 -0.099 0.000 0.988 179 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 179 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 180 A N 0.712 123.460 122.820 -0.120 0.000 2.406 180 A HA -0.014 4.306 4.320 0.000 0.000 0.668 180 A C -2.908 174.526 177.584 -0.251 0.000 0.230 180 A CA -0.953 50.967 52.037 -0.195 0.000 0.150 180 A CB -1.418 17.452 19.000 -0.217 0.000 3.867 180 A HN 0.305 nan 8.150 nan 0.000 0.535 181 P HA 0.428 nan 4.420 nan 0.000 0.268 181 P C 1.392 178.496 177.300 -0.326 0.000 1.205 181 P CA 0.487 63.450 63.100 -0.229 0.000 0.771 181 P CB 0.862 32.444 31.700 -0.197 0.000 0.858 182 A N 3.933 126.685 122.820 -0.112 0.000 1.929 182 A HA -0.280 4.040 4.320 0.000 0.000 0.221 182 A C 1.932 179.493 177.584 -0.038 0.000 1.211 182 A CA 2.504 54.527 52.037 -0.023 0.000 0.657 182 A CB -2.168 16.968 19.000 0.227 0.000 0.827 182 A HN 0.799 nan 8.150 nan 0.000 0.462 183 Y N -1.066 119.191 120.300 -0.072 0.000 2.497 183 Y HA -0.051 4.499 4.550 -0.000 0.000 0.292 183 Y C 2.087 177.865 175.900 -0.203 0.000 1.137 183 Y CA 1.132 59.196 58.100 -0.061 0.000 1.285 183 Y CB -0.428 38.000 38.460 -0.053 0.000 0.991 183 Y HN 0.427 nan 8.280 nan 0.000 0.556 184 Q N 0.686 119.867 119.800 -1.032 0.000 2.063 184 Q HA 0.010 4.350 4.340 0.000 0.000 0.194 184 Q C 2.270 177.989 176.000 -0.468 0.000 0.974 184 Q CA 0.471 55.661 55.803 -1.021 0.000 0.827 184 Q CB -0.239 27.772 28.738 -1.213 0.000 0.902 184 Q HN 0.385 nan 8.270 nan 0.000 0.462 185 R N 0.152 120.303 120.500 -0.582 0.000 2.196 185 R HA -0.195 4.145 4.340 0.000 0.000 0.259 185 R C 1.002 176.858 176.300 -0.741 0.000 1.154 185 R CA 1.876 57.530 56.100 -0.744 0.000 0.976 185 R CB -0.149 29.470 30.300 -1.135 0.000 0.888 185 R HN 0.173 nan 8.270 nan 0.000 0.453 186 F N -1.397 118.511 119.950 -0.070 0.000 2.708 186 F HA 0.150 4.677 4.527 0.000 0.000 0.300 186 F C 1.593 177.388 175.800 -0.008 0.000 1.118 186 F CA -0.446 57.528 58.000 -0.043 0.000 1.307 186 F CB -0.324 38.653 39.000 -0.039 0.000 0.986 186 F HN 0.100 nan 8.300 nan 0.000 0.522 187 H N 1.010 120.110 119.070 0.050 0.000 2.319 187 H HA -0.203 4.353 4.556 0.001 0.000 0.297 187 H C 2.085 177.482 175.328 0.115 0.000 1.097 187 H CA 1.954 58.071 56.048 0.115 0.000 1.285 187 H CB 0.164 30.036 29.762 0.185 0.000 1.368 187 H HN 0.304 nan 8.280 nan 0.000 0.495 188 A N 1.278 124.093 122.820 -0.007 0.000 1.902 188 A HA -0.109 4.211 4.320 0.000 0.000 0.217 188 A C 2.453 180.011 177.584 -0.043 0.000 1.181 188 A CA 1.095 53.113 52.037 -0.032 0.000 0.623 188 A CB -0.707 18.308 19.000 0.024 0.000 0.818 188 A HN 0.384 nan 8.150 nan 0.000 0.443 189 L N -0.915 120.311 121.223 0.005 0.000 2.349 189 L HA -0.097 4.243 4.340 0.000 0.000 0.220 189 L C 2.380 179.244 176.870 -0.011 0.000 1.130 189 L CA 1.600 56.451 54.840 0.017 0.000 0.791 189 L CB -0.811 41.283 42.059 0.058 0.000 0.918 189 L HN 0.444 nan 8.230 nan 0.000 0.444 190 A N -2.796 119.994 122.820 -0.050 0.000 2.382 190 A HA 0.156 4.476 4.320 0.000 0.000 0.228 190 A C 0.742 178.291 177.584 -0.060 0.000 1.217 190 A CA -0.300 51.710 52.037 -0.045 0.000 0.923 190 A CB 0.046 19.033 19.000 -0.021 0.000 0.979 190 A HN 0.235 nan 8.150 nan 0.000 0.515 191 Q N 2.026 121.769 119.800 -0.095 0.000 2.297 191 Q HA 0.287 4.627 4.340 0.000 0.000 0.267 191 Q C -2.013 173.980 176.000 -0.011 0.000 1.006 191 Q CA -1.484 54.282 55.803 -0.061 0.000 0.896 191 Q CB 0.341 29.041 28.738 -0.063 0.000 1.186 191 Q HN 0.446 nan 8.270 nan 0.000 0.392 192 P HA 0.415 nan 4.420 nan 0.000 0.282 192 P C -0.168 177.140 177.300 0.014 0.000 1.286 192 P CA -0.142 62.963 63.100 0.009 0.000 0.777 192 P CB 0.505 32.213 31.700 0.014 0.000 1.184 193 G N -1.327 107.480 108.800 0.012 0.000 2.697 193 G HA2 0.012 3.972 3.960 0.000 0.000 0.686 193 G HA3 0.012 3.972 3.960 0.000 0.000 0.686 193 G C -1.103 173.798 174.900 0.003 0.000 1.179 193 G CA -0.838 44.268 45.100 0.010 0.000 0.765 193 G HN 0.467 nan 8.290 nan 0.000 0.649 194 L N 2.951 124.172 121.223 -0.003 0.000 2.584 194 L HA 0.317 4.657 4.340 0.000 0.000 0.272 194 L C -0.936 175.922 176.870 -0.020 0.000 1.195 194 L CA -0.742 54.091 54.840 -0.011 0.000 0.920 194 L CB -0.655 41.395 42.059 -0.014 0.000 1.173 194 L HN 0.503 nan 8.230 nan 0.000 0.489 195 P HA 0.289 nan 4.420 nan 0.000 0.264 195 P C 0.255 177.507 177.300 -0.081 0.000 1.193 195 P CA -0.076 63.006 63.100 -0.030 0.000 0.763 195 P CB 0.870 32.560 31.700 -0.018 0.000 0.810 196 G N 2.534 111.261 108.800 -0.122 0.000 3.714 196 G HA2 0.337 4.297 3.960 0.000 0.000 0.259 196 G HA3 0.337 4.297 3.960 0.000 0.000 0.259 196 G C -0.297 174.392 174.900 -0.352 0.000 3.894 196 G CA -0.654 44.303 45.100 -0.239 0.000 0.498 196 G HN 0.520 nan 8.290 nan 0.000 0.258 197 L N -0.715 120.070 121.223 -0.730 0.000 3.610 197 L HA -0.203 4.137 4.340 0.000 0.000 0.425 197 L C 1.094 178.048 176.870 0.140 0.000 1.254 197 L CA 0.387 54.732 54.840 -0.825 0.000 0.874 197 L CB -2.131 39.565 42.059 -0.605 0.000 1.932 197 L HN 0.795 nan 8.230 nan 0.000 0.790 198 V N -1.728 118.424 119.914 0.396 0.000 3.096 198 V HA 0.419 4.539 4.120 0.000 0.000 0.306 198 V C 0.766 177.150 176.094 0.484 0.000 1.088 198 V CA -0.522 62.006 62.300 0.380 0.000 1.129 198 V CB 1.608 33.600 31.823 0.282 0.000 1.014 198 V HN 0.260 nan 8.190 nan 0.000 0.486 199 L N 3.750 125.159 121.223 0.309 0.000 2.360 199 L HA 0.570 4.910 4.340 0.000 0.000 0.271 199 L C -2.069 174.892 176.870 0.151 0.000 1.057 199 L CA -1.921 53.055 54.840 0.227 0.000 0.803 199 L CB 1.914 44.114 42.059 0.236 0.000 1.207 199 L HN 0.550 nan 8.230 nan 0.000 0.445 200 P HA -0.011 nan 4.420 nan 0.000 0.274 200 P C 0.146 177.436 177.300 -0.017 0.000 1.246 200 P CA -0.268 62.797 63.100 -0.060 0.000 0.795 200 P CB 0.528 32.014 31.700 -0.357 0.000 1.006 201 Y N 2.800 123.022 120.300 -0.130 0.000 2.030 201 Y HA -0.323 4.227 4.550 -0.000 0.000 0.272 201 Y C 2.200 177.990 175.900 -0.184 0.000 1.185 201 Y CA 2.830 60.693 58.100 -0.395 0.000 1.120 201 Y CB -0.526 37.774 38.460 -0.266 0.000 0.955 201 Y HN 0.360 nan 8.280 nan 0.000 0.495 202 K N -1.661 118.695 120.400 -0.072 0.000 2.515 202 K HA -0.169 4.151 4.320 0.000 0.000 0.196 202 K C 0.862 177.553 176.600 0.153 0.000 1.038 202 K CA 1.388 57.674 56.287 -0.001 0.000 0.967 202 K CB -0.442 32.114 32.500 0.093 0.000 0.780 202 K HN 0.409 nan 8.250 nan 0.000 0.483 203 Y N 0.748 120.973 120.300 -0.125 0.000 2.539 203 Y HA 0.101 4.651 4.550 -0.000 0.000 0.284 203 Y C 2.433 178.310 175.900 -0.037 0.000 1.134 203 Y CA -0.004 58.062 58.100 -0.057 0.000 1.251 203 Y CB -0.562 37.874 38.460 -0.041 0.000 1.260 203 Y HN 0.078 nan 8.280 nan 0.000 0.528 204 Q N 0.695 120.530 119.800 0.058 0.000 2.124 204 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 204 Q C 2.416 178.393 176.000 -0.039 0.000 0.977 204 Q CA 1.731 57.544 55.803 0.018 0.000 0.850 204 Q CB -0.668 28.046 28.738 -0.041 0.000 0.901 204 Q HN 0.297 nan 8.270 nan 0.000 0.429 205 V N -0.221 119.565 119.914 -0.214 0.000 2.332 205 V HA -0.257 3.863 4.120 0.000 0.000 0.248 205 V C 1.968 178.083 176.094 0.034 0.000 1.055 205 V CA 1.989 64.190 62.300 -0.165 0.000 1.038 205 V CB -0.355 31.268 31.823 -0.334 0.000 0.651 205 V HN 0.506 nan 8.190 nan 0.000 0.450 206 L N -0.504 120.792 121.223 0.121 0.000 2.079 206 L HA -0.144 4.196 4.340 0.000 0.000 0.210 206 L C 2.584 179.672 176.870 0.363 0.000 1.081 206 L CA 1.606 56.622 54.840 0.294 0.000 0.752 206 L CB -0.662 41.632 42.059 0.391 0.000 0.896 206 L HN 0.273 nan 8.230 nan 0.000 0.433 207 V N -0.475 119.642 119.914 0.339 0.000 2.343 207 V HA -0.212 3.908 4.120 0.000 0.000 0.247 207 V C 1.463 177.655 176.094 0.164 0.000 1.051 207 V CA 1.286 63.773 62.300 0.312 0.000 1.036 207 V CB -0.380 31.593 31.823 0.249 0.000 0.654 207 V HN 0.440 nan 8.190 nan 0.000 0.451 211 R N 1.315 121.842 120.500 0.045 0.000 2.096 211 R HA -0.074 4.266 4.340 0.000 0.000 0.240 211 R C 1.163 177.362 176.300 -0.167 0.000 1.139 211 R CA 1.631 57.735 56.100 0.007 0.000 0.952 211 R CB -0.601 29.731 30.300 0.053 0.000 0.854 211 R HN 0.308 nan 8.270 nan 0.000 0.436 215 T N 0.170 114.601 114.554 -0.204 0.000 2.867 215 T HA -0.044 4.306 4.350 0.000 0.000 0.268 215 T C 1.946 176.586 174.700 -0.099 0.000 1.057 215 T CA 1.134 63.160 62.100 -0.123 0.000 1.136 215 T CB -0.199 68.609 68.868 -0.101 0.000 0.874 215 T HN 0.122 nan 8.240 nan 0.000 0.466 216 I N 1.859 122.356 120.570 -0.122 0.000 2.233 216 I HA -0.021 4.149 4.170 0.000 0.000 0.243 216 I C 2.852 178.933 176.117 -0.061 0.000 1.093 216 I CA 1.295 62.538 61.300 -0.096 0.000 1.380 216 I CB -1.450 36.475 38.000 -0.125 0.000 1.067 216 I HN 0.343 nan 8.210 nan 0.000 0.413 217 V N 0.332 120.211 119.914 -0.058 0.000 2.427 217 V HA -0.130 3.990 4.120 0.000 0.000 0.248 217 V C 1.907 178.013 176.094 0.020 0.000 1.051 217 V CA 1.228 63.524 62.300 -0.008 0.000 1.048 217 V CB -0.678 31.151 31.823 0.010 0.000 0.666 217 V HN 0.531 nan 8.190 nan 0.000 0.456 221 H N 1.934 120.994 119.070 -0.018 0.000 2.289 221 H HA -0.170 4.386 4.556 0.000 0.000 0.294 221 H C 1.473 176.793 175.328 -0.014 0.000 1.095 221 H CA 2.657 58.697 56.048 -0.013 0.000 1.256 221 H CB 0.190 29.946 29.762 -0.009 0.000 1.359 221 H HN 0.309 nan 8.280 nan 0.000 0.487 222 N N 0.758 119.555 118.700 0.161 0.000 2.166 222 N HA -0.154 4.586 4.740 0.000 0.000 0.186 222 N C 1.973 177.481 175.510 -0.003 0.000 1.019 222 N CA 1.496 54.601 53.050 0.091 0.000 0.856 222 N CB -0.381 38.158 38.487 0.085 0.000 0.993 222 N HN 0.631 nan 8.380 nan 0.000 0.426 223 R N -0.106 120.386 120.500 -0.013 0.000 2.356 223 R HA 0.283 4.623 4.340 0.000 0.000 0.234 223 R C -0.107 176.162 176.300 -0.052 0.000 0.929 223 R CA 0.128 56.211 56.100 -0.028 0.000 1.084 223 R CB 0.085 30.375 30.300 -0.017 0.000 1.105 223 R HN -0.239 nan 8.270 nan 0.000 0.515 224 S N 0.220 115.864 115.700 -0.093 0.000 3.748 224 S HA -0.169 4.301 4.470 0.000 0.000 0.329 224 S C -0.268 174.285 174.600 -0.077 0.000 1.104 224 S CA 1.158 59.288 58.200 -0.117 0.000 0.954 224 S CB -1.166 61.978 63.200 -0.093 0.000 0.910 224 S HN 0.806 nan 8.310 nan 0.000 0.494 225 E N 0.440 120.605 120.200 -0.059 0.000 2.248 225 E HA 0.399 4.749 4.350 0.000 0.000 0.272 225 E C 0.038 176.621 176.600 -0.028 0.000 1.008 225 E CA -0.484 55.895 56.400 -0.035 0.000 0.856 225 E CB 0.848 30.535 29.700 -0.022 0.000 1.120 225 E HN 0.146 nan 8.360 nan 0.000 0.397 226 T N 2.421 116.963 114.554 -0.020 0.000 2.765 226 T HA 0.044 4.394 4.350 0.000 0.000 0.284 226 T C -0.517 174.185 174.700 0.004 0.000 0.946 226 T CA 0.001 62.096 62.100 -0.008 0.000 1.185 226 T CB 0.017 68.880 68.868 -0.009 0.000 0.887 226 T HN 0.273 nan 8.240 nan 0.000 0.532 227 V N 7.603 127.527 119.914 0.017 0.000 2.299 227 V HA 0.411 4.531 4.120 0.000 0.000 0.255 227 V C 0.490 176.608 176.094 0.039 0.000 1.100 227 V CA -0.440 61.874 62.300 0.024 0.000 0.938 227 V CB -0.212 31.634 31.823 0.038 0.000 1.139 227 V HN 0.991 nan 8.190 nan 0.000 0.490 228 T N 2.785 117.364 114.554 0.040 0.000 2.928 228 T HA 0.355 4.705 4.350 0.000 0.000 0.284 228 T C 0.686 175.455 174.700 0.114 0.000 1.008 228 T CA -0.360 61.788 62.100 0.080 0.000 1.057 228 T CB 1.436 70.337 68.868 0.055 0.000 1.018 228 T HN 0.458 nan 8.240 nan 0.000 0.493 229 F N 2.172 122.142 119.950 0.033 0.000 2.095 229 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 229 F C 2.555 178.378 175.800 0.039 0.000 1.104 229 F CA 1.873 59.897 58.000 0.040 0.000 1.232 229 F CB -1.092 37.928 39.000 0.034 0.000 0.987 229 F HN 0.776 nan 8.300 nan 0.000 0.475 230 A N 0.196 122.963 122.820 -0.089 0.000 1.903 230 A HA -0.311 4.009 4.320 0.000 0.000 0.219 230 A C 2.349 179.793 177.584 -0.234 0.000 1.191 230 A CA 2.354 54.275 52.037 -0.193 0.000 0.638 230 A CB -0.917 18.067 19.000 -0.027 0.000 0.823 230 A HN 0.509 nan 8.150 nan 0.000 0.451 231 K N -0.869 119.449 120.400 -0.137 0.000 2.103 231 K HA 0.006 4.326 4.320 0.000 0.000 0.204 231 K C 1.943 178.462 176.600 -0.136 0.000 1.052 231 K CA 1.119 57.342 56.287 -0.107 0.000 0.945 231 K CB -0.221 32.245 32.500 -0.055 0.000 0.722 231 K HN 0.332 nan 8.250 nan 0.000 0.443 232 V N 1.856 121.674 119.914 -0.160 0.000 2.261 232 V HA -0.285 3.835 4.120 0.000 0.000 0.246 232 V C 2.337 178.320 176.094 -0.185 0.000 1.047 232 V CA 1.791 64.007 62.300 -0.141 0.000 1.015 232 V CB -0.445 31.349 31.823 -0.049 0.000 0.642 232 V HN 0.363 nan 8.190 nan 0.000 0.446 233 K N -0.220 119.969 120.400 -0.353 0.000 2.107 233 K HA -0.346 3.974 4.320 0.000 0.000 0.211 233 K C 2.272 178.797 176.600 -0.124 0.000 1.049 233 K CA 2.467 58.618 56.287 -0.227 0.000 0.927 233 K CB -0.225 31.917 32.500 -0.597 0.000 0.714 233 K HN 0.553 nan 8.250 nan 0.000 0.452 234 Q N -0.501 119.210 119.800 -0.148 0.000 2.020 234 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 234 Q C 2.082 178.030 176.000 -0.086 0.000 0.982 234 Q CA 1.883 57.631 55.803 -0.092 0.000 0.838 234 Q CB -0.422 28.265 28.738 -0.084 0.000 0.899 234 Q HN 0.539 nan 8.270 nan 0.000 0.423 235 G N 0.462 109.201 108.800 -0.101 0.000 2.529 235 G HA2 -0.335 3.625 3.960 0.000 0.000 0.219 235 G HA3 -0.335 3.625 3.960 0.000 0.000 0.219 235 G C 1.403 176.225 174.900 -0.129 0.000 1.177 235 G CA 1.453 46.490 45.100 -0.104 0.000 0.773 235 G HN 0.444 nan 8.290 nan 0.000 0.573 236 V N -0.620 119.186 119.914 -0.181 0.000 2.591 236 V HA -0.038 4.082 4.120 0.000 0.000 0.249 236 V C 2.412 178.408 176.094 -0.164 0.000 1.053 236 V CA 2.418 64.562 62.300 -0.261 0.000 1.068 236 V CB -0.247 31.224 31.823 -0.588 0.000 0.689 236 V HN 0.497 nan 8.190 nan 0.000 0.462 237 Q N 0.279 120.029 119.800 -0.084 0.000 2.083 237 Q HA -0.051 4.289 4.340 0.000 0.000 0.198 237 Q C 1.242 177.224 176.000 -0.030 0.000 0.969 237 Q CA 1.155 56.946 55.803 -0.021 0.000 0.838 237 Q CB -0.060 28.691 28.738 0.022 0.000 0.900 237 Q HN 0.760 nan 8.270 nan 0.000 0.436 242 K N 0.298 120.720 120.400 0.036 0.000 2.499 242 K HA 0.439 4.759 4.320 0.000 0.000 0.277 242 K C -0.968 175.690 176.600 0.097 0.000 1.025 242 K CA -1.185 55.142 56.287 0.066 0.000 0.900 242 K CB 2.362 34.910 32.500 0.080 0.000 1.494 242 K HN -0.030 nan 8.250 nan 0.000 0.442 243 R N 1.148 121.720 120.500 0.119 0.000 2.389 243 R HA 0.231 4.571 4.340 0.000 0.000 0.295 243 R C -1.363 175.082 176.300 0.241 0.000 1.075 243 R CA -0.027 56.158 56.100 0.142 0.000 1.005 243 R CB 0.295 30.659 30.300 0.106 0.000 0.987 243 R HN 0.504 nan 8.270 nan 0.000 0.452 244 F N 4.081 124.060 119.950 0.047 0.000 2.577 244 F HA 0.371 4.898 4.527 0.000 0.000 0.344 244 F C -1.113 174.770 175.800 0.138 0.000 1.145 244 F CA -0.778 57.265 58.000 0.071 0.000 0.996 244 F CB 1.240 40.262 39.000 0.037 0.000 1.248 244 F HN 0.522 nan 8.300 nan 0.000 0.447 245 E N 3.724 123.731 120.200 -0.322 0.000 2.212 245 E HA 0.237 4.587 4.350 0.000 0.000 0.270 245 E C 0.931 177.322 176.600 -0.349 0.000 0.956 245 E CA -0.476 55.820 56.400 -0.175 0.000 0.825 245 E CB 1.413 31.058 29.700 -0.093 0.000 1.167 245 E HN 0.730 nan 8.360 nan 0.000 0.400 246 E N 1.329 121.374 120.200 -0.257 0.000 2.113 246 E HA -0.332 4.018 4.350 0.000 0.000 0.210 246 E C 1.744 178.099 176.600 -0.408 0.000 1.040 246 E CA 1.547 57.588 56.400 -0.598 0.000 0.847 246 E CB 0.060 29.371 29.700 -0.649 0.000 0.755 246 E HN 0.339 nan 8.360 nan 0.000 0.459 247 R N 0.572 120.907 120.500 -0.275 0.000 2.154 247 R HA -0.213 4.127 4.340 0.000 0.000 0.248 247 R C 1.812 178.021 176.300 -0.152 0.000 1.155 247 R CA 1.644 57.632 56.100 -0.186 0.000 0.979 247 R CB -0.145 30.082 30.300 -0.122 0.000 0.869 247 R HN 0.201 nan 8.270 nan 0.000 0.452 248 N N 0.052 118.631 118.700 -0.202 0.000 2.084 248 N HA -0.137 4.603 4.740 0.000 0.000 0.190 248 N C 1.873 177.361 175.510 -0.036 0.000 1.030 248 N CA 1.539 54.522 53.050 -0.111 0.000 0.849 248 N CB -0.379 37.982 38.487 -0.211 0.000 1.012 248 N HN 0.073 nan 8.380 nan 0.000 0.423 249 V N 1.146 120.964 119.914 -0.160 0.000 2.287 249 V HA -0.186 3.934 4.120 0.000 0.000 0.248 249 V C 2.539 178.591 176.094 -0.070 0.000 1.053 249 V CA 2.073 64.353 62.300 -0.032 0.000 1.027 249 V CB -1.422 30.312 31.823 -0.149 0.000 0.646 249 V HN 0.342 nan 8.190 nan 0.000 0.447 250 G N -1.241 107.455 108.800 -0.174 0.000 2.442 250 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 250 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 250 G C 1.504 176.390 174.900 -0.024 0.000 1.141 250 G CA 1.015 46.025 45.100 -0.151 0.000 0.763 250 G HN 0.557 nan 8.290 nan 0.000 0.554 251 Q N -0.362 119.452 119.800 0.024 0.000 1.967 251 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 251 Q C 2.546 178.669 176.000 0.205 0.000 0.985 251 Q CA 1.309 57.167 55.803 0.092 0.000 0.839 251 Q CB -0.345 28.456 28.738 0.104 0.000 0.906 251 Q HN 0.520 nan 8.270 nan 0.000 0.423 252 I N 0.751 121.516 120.570 0.325 0.000 2.530 252 I HA -0.269 3.901 4.170 0.000 0.000 0.257 252 I C 1.770 178.203 176.117 0.526 0.000 1.179 252 I CA 1.707 63.349 61.300 0.569 0.000 1.440 252 I CB -0.490 37.852 38.000 0.570 0.000 1.087 252 I HN 0.227 nan 8.210 nan 0.000 0.440 253 K N 0.662 121.265 120.400 0.338 0.000 1.985 253 K HA -0.157 4.163 4.320 0.000 0.000 0.210 253 K C 1.965 178.709 176.600 0.239 0.000 1.047 253 K CA 2.412 58.885 56.287 0.309 0.000 0.932 253 K CB -0.206 32.375 32.500 0.135 0.000 0.716 253 K HN 0.369 nan 8.250 nan 0.000 0.439 254 T N 1.038 115.674 114.554 0.138 0.000 2.685 254 T HA -0.155 4.195 4.350 0.000 0.000 0.268 254 T C 1.840 176.573 174.700 0.056 0.000 1.034 254 T CA 1.621 63.767 62.100 0.076 0.000 1.149 254 T CB -0.221 68.662 68.868 0.025 0.000 0.860 254 T HN 0.016 nan 8.240 nan 0.000 0.449 255 V N -0.964 118.991 119.914 0.068 0.000 2.667 255 V HA 0.004 4.124 4.120 0.000 0.000 0.252 255 V C 0.781 176.864 176.094 -0.018 0.000 1.065 255 V CA 0.932 63.160 62.300 -0.120 0.000 1.083 255 V CB -0.357 31.207 31.823 -0.431 0.000 0.692 255 V HN 0.504 nan 8.190 nan 0.000 0.468 256 Y N 1.013 121.367 120.300 0.090 0.000 2.497 256 Y HA 0.385 4.935 4.550 0.000 0.000 0.333 256 Y C -2.080 173.913 175.900 0.155 0.000 1.046 256 Y CA -3.411 54.758 58.100 0.115 0.000 1.160 256 Y CB 0.929 39.533 38.460 0.239 0.000 1.123 256 Y HN 0.165 nan 8.280 nan 0.000 0.638 257 P HA -0.175 nan 4.420 nan 0.000 0.216 257 P C 1.528 178.954 177.300 0.209 0.000 1.150 257 P CA 1.843 65.096 63.100 0.254 0.000 0.837 257 P CB 0.013 31.814 31.700 0.168 0.000 0.786 258 T N -2.123 112.566 114.554 0.226 0.000 3.308 258 T HA 0.006 4.356 4.350 0.000 0.000 0.255 258 T C 1.838 176.455 174.700 -0.138 0.000 1.162 258 T CA 0.943 63.111 62.100 0.112 0.000 1.031 258 T CB -0.900 68.091 68.868 0.205 0.000 0.973 258 T HN 0.024 nan 8.240 nan 0.000 0.544 259 S N -0.968 114.523 115.700 -0.349 0.000 2.371 259 S HA 0.255 4.725 4.470 0.000 0.000 0.219 259 S C -0.075 174.122 174.600 -0.672 0.000 1.040 259 S CA 0.053 57.717 58.200 -0.893 0.000 0.958 259 S CB -0.037 62.552 63.200 -1.018 0.000 0.860 259 S HN 0.602 nan 8.310 nan 0.000 0.487 260 Y N 0.247 120.420 120.300 -0.211 0.000 2.662 260 Y HA 0.677 5.227 4.550 0.000 0.000 0.335 260 Y C 0.084 175.764 175.900 -0.366 0.000 1.066 260 Y CA -1.184 56.701 58.100 -0.357 0.000 1.116 260 Y CB 1.075 39.161 38.460 -0.623 0.000 1.308 260 Y HN 0.066 nan 8.280 nan 0.000 0.502 261 R N 0.675 121.017 120.500 -0.264 0.000 2.637 261 R HA 0.642 4.982 4.340 0.000 0.000 0.291 261 R C -2.209 173.816 176.300 -0.459 0.000 0.963 261 R CA -0.470 55.503 56.100 -0.211 0.000 0.901 261 R CB 0.775 31.035 30.300 -0.067 0.000 1.160 261 R HN 0.535 nan 8.270 nan 0.000 0.457 262 F N 2.659 122.651 119.950 0.069 0.000 2.482 262 F HA 0.565 5.092 4.527 -0.000 0.000 0.331 262 F C 0.252 176.074 175.800 0.038 0.000 1.115 262 F CA -0.625 57.399 58.000 0.040 0.000 0.955 262 F CB 1.954 40.965 39.000 0.018 0.000 1.136 262 F HN 0.310 nan 8.300 nan 0.000 0.452 263 R N 0.943 121.563 120.500 0.200 0.000 2.854 263 R HA 0.519 4.859 4.340 0.000 0.000 0.271 263 R C -1.328 175.063 176.300 0.152 0.000 0.994 263 R CA -1.328 54.858 56.100 0.145 0.000 0.945 263 R CB 2.097 32.458 30.300 0.101 0.000 1.194 263 R HN 0.478 nan 8.270 nan 0.000 0.476 264 Q N 1.536 121.425 119.800 0.149 0.000 2.400 264 Q HA 0.240 4.580 4.340 0.000 0.000 0.255 264 Q C -1.249 174.910 176.000 0.265 0.000 1.008 264 Q CA 0.048 55.967 55.803 0.193 0.000 0.841 264 Q CB 1.189 30.026 28.738 0.165 0.000 1.220 264 Q HN 0.443 nan 8.270 nan 0.000 0.474 265 E N 1.300 121.601 120.200 0.168 0.000 2.339 265 E HA 0.625 4.975 4.350 0.000 0.000 0.262 265 E C -1.596 174.906 176.600 -0.164 0.000 0.934 265 E CA -0.945 55.480 56.400 0.040 0.000 0.802 265 E CB 1.934 31.649 29.700 0.024 0.000 1.275 265 E HN 0.665 nan 8.360 nan 0.000 0.427 266 C N 1.343 120.453 119.300 -0.316 0.000 2.498 266 C HA 0.581 5.041 4.460 0.000 0.000 0.316 266 C C -0.825 174.047 174.990 -0.196 0.000 1.209 266 C CA -0.414 58.346 59.018 -0.430 0.000 1.518 266 C CB -0.484 26.789 27.740 -0.779 0.000 2.147 266 C HN 0.868 nan 8.230 nan 0.000 0.483 267 N N 3.011 121.631 118.700 -0.134 0.000 2.301 267 N HA 0.163 4.903 4.740 0.000 0.000 0.247 267 N C -0.646 174.835 175.510 -0.048 0.000 1.347 267 N CA -0.365 52.644 53.050 -0.068 0.000 0.844 267 N CB 0.706 39.168 38.487 -0.042 0.000 1.332 267 N HN 0.485 nan 8.380 nan 0.000 0.494 268 V N 2.802 122.680 119.914 -0.060 0.000 2.902 268 V HA -0.078 4.042 4.120 0.000 0.000 0.297 268 V C -0.476 175.610 176.094 -0.013 0.000 1.230 268 V CA 0.027 62.304 62.300 -0.038 0.000 1.344 268 V CB 0.495 32.289 31.823 -0.048 0.000 0.889 268 V HN 0.332 nan 8.190 nan 0.000 0.515 269 P HA 0.016 nan 4.420 nan 0.000 0.222 269 P C 0.604 177.919 177.300 0.024 0.000 1.157 269 P CA 0.672 63.775 63.100 0.006 0.000 0.816 269 P CB 0.299 32.001 31.700 0.002 0.000 0.813 270 T N -0.898 113.671 114.554 0.025 0.000 2.945 270 T HA 0.413 4.763 4.350 0.000 0.000 0.286 270 T C -0.860 173.894 174.700 0.091 0.000 1.025 270 T CA -0.932 61.201 62.100 0.055 0.000 1.039 270 T CB 0.344 69.233 68.868 0.035 0.000 1.068 270 T HN -0.154 nan 8.240 nan 0.000 0.497 271 F N 3.291 123.234 119.950 -0.012 0.000 2.484 271 F HA 0.553 5.080 4.527 -0.000 0.000 0.360 271 F C 0.102 175.897 175.800 -0.007 0.000 1.101 271 F CA -0.183 57.810 58.000 -0.011 0.000 1.251 271 F CB 0.225 39.220 39.000 -0.008 0.000 1.132 271 F HN 0.456 nan 8.300 nan 0.000 0.570 272 K N 5.380 125.261 120.400 -0.864 0.000 2.513 272 K HA 0.103 4.423 4.320 0.000 0.000 0.251 272 K C 0.099 176.210 176.600 -0.815 0.000 0.939 272 K CA -0.736 55.112 56.287 -0.732 0.000 0.793 272 K CB 1.837 34.156 32.500 -0.300 0.000 1.241 272 K HN 0.611 nan 8.250 nan 0.000 0.431 273 D N 0.766 120.772 120.400 -0.656 0.000 2.271 273 D HA -0.116 4.524 4.640 0.000 0.000 0.207 273 D C 0.446 176.645 176.300 -0.169 0.000 0.983 273 D CA 1.463 55.255 54.000 -0.347 0.000 0.878 273 D CB 0.424 41.117 40.800 -0.178 0.000 0.920 273 D HN 0.582 nan 8.370 nan 0.000 0.479 274 S N -0.763 114.843 115.700 -0.158 0.000 2.643 274 S HA 0.566 5.036 4.470 0.000 0.000 0.270 274 S C -0.822 173.745 174.600 -0.055 0.000 1.166 274 S CA -1.003 57.156 58.200 -0.068 0.000 0.815 274 S CB 2.476 65.655 63.200 -0.034 0.000 1.139 274 S HN 0.036 nan 8.310 nan 0.000 0.472 275 I N -1.862 118.711 120.570 0.004 0.000 3.264 275 I HA 0.786 4.956 4.170 0.000 0.000 0.315 275 I C -1.317 174.844 176.117 0.075 0.000 1.154 275 I CA -1.014 60.304 61.300 0.031 0.000 0.962 275 I CB 1.615 39.642 38.000 0.045 0.000 1.265 275 I HN 1.070 nan 8.210 nan 0.000 0.463 276 K N 1.930 122.386 120.400 0.093 0.000 2.350 276 K HA 0.487 4.807 4.320 0.000 0.000 0.241 276 K C 0.499 177.205 176.600 0.175 0.000 0.994 276 K CA -0.606 55.739 56.287 0.098 0.000 0.839 276 K CB 2.425 34.955 32.500 0.050 0.000 1.244 276 K HN 0.783 nan 8.250 nan 0.000 0.443 277 R N 0.856 121.414 120.500 0.097 0.000 2.140 277 R HA -0.232 4.108 4.340 0.000 0.000 0.250 277 R C 1.773 178.169 176.300 0.160 0.000 1.150 277 R CA 2.780 58.919 56.100 0.065 0.000 0.966 277 R CB -0.593 29.700 30.300 -0.013 0.000 0.869 277 R HN 0.823 nan 8.270 nan 0.000 0.445 278 S N -0.460 115.307 115.700 0.112 0.000 2.507 278 S HA -0.090 4.380 4.470 0.000 0.000 0.235 278 S C 1.127 175.796 174.600 0.115 0.000 0.988 278 S CA 1.184 59.441 58.200 0.095 0.000 0.944 278 S CB -0.027 63.205 63.200 0.054 0.000 0.762 278 S HN 0.385 nan 8.310 nan 0.000 0.526 279 D N 0.090 120.579 120.400 0.149 0.000 2.317 279 D HA 0.080 4.720 4.640 0.000 0.000 0.211 279 D C -0.365 175.928 176.300 -0.011 0.000 0.966 279 D CA 0.499 54.528 54.000 0.048 0.000 0.876 279 D CB -0.075 40.715 40.800 -0.017 0.000 0.927 279 D HN 0.473 nan 8.370 nan 0.000 0.519 280 Y N 1.350 121.659 120.300 0.016 0.000 2.299 280 Y HA 0.228 4.778 4.550 -0.000 0.000 0.326 280 Y C 0.894 176.813 175.900 0.031 0.000 1.164 280 Y CA -0.268 57.846 58.100 0.022 0.000 1.234 280 Y CB 0.807 39.276 38.460 0.015 0.000 1.219 280 Y HN -0.121 nan 8.280 nan 0.000 0.497 281 Q N 1.588 121.479 119.800 0.152 0.000 2.456 281 Q HA 0.545 4.885 4.340 0.000 0.000 0.284 281 Q C -1.851 174.234 176.000 0.141 0.000 1.061 281 Q CA -1.401 54.486 55.803 0.140 0.000 0.799 281 Q CB 2.236 31.054 28.738 0.133 0.000 1.445 281 Q HN 0.601 nan 8.270 nan 0.000 0.411 282 L N 1.963 123.263 121.223 0.129 0.000 2.360 282 L HA 0.380 4.720 4.340 0.000 0.000 0.276 282 L C -0.563 176.418 176.870 0.185 0.000 1.121 282 L CA 0.645 55.559 54.840 0.123 0.000 0.845 282 L CB 0.991 43.051 42.059 0.002 0.000 1.143 282 L HN 0.848 nan 8.230 nan 0.000 0.452 283 T N 3.212 117.867 114.554 0.168 0.000 2.918 283 T HA 0.749 5.099 4.350 0.000 0.000 0.286 283 T C -0.256 174.508 174.700 0.107 0.000 1.026 283 T CA -0.736 61.443 62.100 0.132 0.000 1.031 283 T CB 1.312 70.231 68.868 0.083 0.000 1.046 283 T HN 0.457 nan 8.240 nan 0.000 0.479 284 I N 1.204 121.789 120.570 0.025 0.000 2.545 284 I HA 0.532 4.702 4.170 0.000 0.000 0.292 284 I C -0.223 175.826 176.117 -0.114 0.000 1.040 284 I CA -0.784 60.421 61.300 -0.158 0.000 1.068 284 I CB 2.215 40.085 38.000 -0.217 0.000 1.251 284 I HN 0.746 nan 8.210 nan 0.000 0.424 285 E N 7.561 127.668 120.200 -0.156 0.000 2.246 285 E HA 0.435 4.785 4.350 0.000 0.000 0.266 285 E C -2.687 173.927 176.600 0.022 0.000 0.880 285 E CA -2.187 54.208 56.400 -0.009 0.000 0.762 285 E CB 2.642 32.346 29.700 0.006 0.000 1.180 285 E HN 0.203 nan 8.360 nan 0.000 0.416 286 P HA 0.117 nan 4.420 nan 0.000 0.276 286 P C -0.773 176.403 177.300 -0.207 0.000 1.253 286 P CA -0.458 62.544 63.100 -0.163 0.000 0.766 286 P CB 0.559 32.085 31.700 -0.289 0.000 0.845 287 L N 4.538 125.624 121.223 -0.229 0.000 2.276 287 L HA 0.352 4.692 4.340 0.000 0.000 0.286 287 L C 1.104 177.890 176.870 -0.141 0.000 1.061 287 L CA -0.001 54.748 54.840 -0.151 0.000 0.807 287 L CB 0.402 42.385 42.059 -0.127 0.000 1.177 287 L HN 0.370 nan 8.230 nan 0.000 0.429 288 L N 1.368 122.539 121.223 -0.088 0.000 2.726 288 L HA 0.610 4.950 4.340 0.000 0.000 0.220 288 L C 1.603 178.458 176.870 -0.026 0.000 1.692 288 L CA 0.038 54.842 54.840 -0.060 0.000 2.831 288 L CB -0.747 41.277 42.059 -0.058 0.000 2.626 288 L HN 0.549 nan 8.230 nan 0.000 0.786 289 G N -1.737 107.055 108.800 -0.012 0.000 2.447 289 G HA2 0.201 4.161 3.960 0.000 0.000 0.211 289 G HA3 0.201 4.161 3.960 0.000 0.000 0.211 289 G C 0.670 175.571 174.900 0.001 0.000 1.184 289 G CA 1.461 46.560 45.100 -0.001 0.000 0.813 289 G HN 0.539 nan 8.290 nan 0.000 0.540 290 Q N -2.702 117.100 119.800 0.005 0.000 2.135 290 Q HA 0.190 4.530 4.340 0.000 0.000 0.366 290 Q C -1.414 174.599 176.000 0.022 0.000 0.501 290 Q CA 0.230 56.040 55.803 0.012 0.000 1.168 290 Q CB -0.147 28.598 28.738 0.011 0.000 0.893 290 Q HN 0.179 nan 8.270 nan 0.000 0.429 295 A N -0.275 122.554 122.820 0.014 0.000 2.889 295 A HA 0.906 5.226 4.320 0.000 0.000 0.235 295 A C 0.719 178.322 177.584 0.032 0.000 1.307 295 A CA 0.869 52.920 52.037 0.022 0.000 0.917 295 A CB 0.372 19.385 19.000 0.021 0.000 1.546 295 A HN 1.437 nan 8.150 nan 0.000 0.472 296 T N -2.710 111.878 114.554 0.056 0.000 2.888 296 T HA 0.595 4.945 4.350 0.000 0.000 0.283 296 T C -0.283 174.484 174.700 0.110 0.000 1.013 296 T CA 0.070 62.236 62.100 0.109 0.000 0.938 296 T CB 0.804 69.790 68.868 0.197 0.000 1.298 296 T HN 1.542 nan 8.240 nan 0.000 0.580 297 Q N -0.814 119.107 119.800 0.201 0.000 2.636 297 Q HA -0.103 4.237 4.340 0.000 0.000 0.197 297 Q C -1.753 174.277 176.000 0.050 0.000 1.323 297 Q CA 0.155 56.042 55.803 0.140 0.000 0.441 297 Q CB -1.145 27.638 28.738 0.076 0.000 0.598 297 Q HN 0.809 nan 8.270 nan 0.000 0.320 298 L N 4.681 125.921 121.223 0.028 0.000 2.328 298 L HA 0.446 4.786 4.340 0.000 0.000 0.280 298 L C 0.430 177.296 176.870 -0.007 0.000 1.111 298 L CA 0.325 55.143 54.840 -0.038 0.000 0.909 298 L CB 0.629 42.632 42.059 -0.092 0.000 1.277 298 L HN 0.757 nan 8.230 nan 0.000 0.433 299 T N 1.583 116.135 114.554 -0.003 0.000 2.882 299 T HA 0.323 4.673 4.350 0.000 0.000 0.287 299 T C 1.409 176.111 174.700 0.004 0.000 1.014 299 T CA 0.129 62.232 62.100 0.005 0.000 1.049 299 T CB 1.718 70.591 68.868 0.008 0.000 1.001 299 T HN 0.638 nan 8.240 nan 0.000 0.525 300 A N 2.804 125.629 122.820 0.007 0.000 1.917 300 A HA -0.076 4.244 4.320 0.000 0.000 0.219 300 A C 2.489 180.083 177.584 0.016 0.000 1.182 300 A CA 2.712 54.755 52.037 0.010 0.000 0.633 300 A CB -1.801 17.205 19.000 0.010 0.000 0.819 300 A HN 0.977 nan 8.150 nan 0.000 0.448 301 T N -1.232 113.331 114.554 0.015 0.000 2.665 301 T HA -0.243 4.107 4.350 0.000 0.000 0.268 301 T C 1.881 176.596 174.700 0.025 0.000 1.035 301 T CA 1.591 63.702 62.100 0.019 0.000 1.151 301 T CB -0.820 68.057 68.868 0.015 0.000 0.862 301 T HN 0.575 nan 8.240 nan 0.000 0.438 302 C N 0.486 119.797 119.300 0.018 0.000 2.446 302 C HA 0.175 4.635 4.460 0.000 0.000 0.279 302 C C 2.628 177.641 174.990 0.038 0.000 1.366 302 C CA 0.056 59.086 59.018 0.020 0.000 1.763 302 C CB -1.568 26.170 27.740 -0.003 0.000 1.929 302 C HN 0.512 nan 8.230 nan 0.000 0.509 303 L N -0.029 121.215 121.223 0.034 0.000 1.976 303 L HA -0.154 4.186 4.340 0.000 0.000 0.209 303 L C 2.482 179.413 176.870 0.101 0.000 1.071 303 L CA 1.343 56.218 54.840 0.058 0.000 0.746 303 L CB -0.848 41.228 42.059 0.028 0.000 0.890 303 L HN 0.301 nan 8.230 nan 0.000 0.432 304 L N -0.180 121.087 121.223 0.073 0.000 1.978 304 L HA -0.326 4.014 4.340 0.000 0.000 0.218 304 L C 2.600 179.521 176.870 0.086 0.000 1.075 304 L CA 1.930 56.816 54.840 0.076 0.000 0.767 304 L CB -0.565 41.524 42.059 0.050 0.000 0.890 304 L HN 0.255 nan 8.230 nan 0.000 0.434 305 Q N -0.935 118.908 119.800 0.073 0.000 2.077 305 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 305 Q C 2.282 178.348 176.000 0.110 0.000 0.989 305 Q CA 2.438 58.284 55.803 0.072 0.000 0.853 305 Q CB -0.175 28.597 28.738 0.057 0.000 0.907 305 Q HN 0.540 nan 8.270 nan 0.000 0.418 306 R N -0.020 120.581 120.500 0.168 0.000 2.070 306 R HA -0.131 4.209 4.340 0.000 0.000 0.233 306 R C 2.374 178.822 176.300 0.247 0.000 1.137 306 R CA 1.364 57.642 56.100 0.297 0.000 0.945 306 R CB -0.433 30.091 30.300 0.373 0.000 0.845 306 R HN 0.176 nan 8.270 nan 0.000 0.430 307 R N 1.368 122.048 120.500 0.299 0.000 2.113 307 R HA -0.248 4.092 4.340 0.000 0.000 0.244 307 R C 2.241 178.601 176.300 0.100 0.000 1.142 307 R CA 1.991 58.238 56.100 0.246 0.000 0.953 307 R CB -0.125 30.321 30.300 0.243 0.000 0.860 307 R HN 0.328 nan 8.270 nan 0.000 0.438 308 Q N -0.546 119.299 119.800 0.076 0.000 2.084 308 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 308 Q C 2.130 178.110 176.000 -0.034 0.000 0.978 308 Q CA 1.946 57.766 55.803 0.028 0.000 0.844 308 Q CB 0.107 28.860 28.738 0.025 0.000 0.898 308 Q HN 0.236 nan 8.270 nan 0.000 0.426 309 V N 0.149 120.019 119.914 -0.074 0.000 2.295 309 V HA -0.247 3.873 4.120 0.000 0.000 0.246 309 V C 1.860 177.747 176.094 -0.345 0.000 1.049 309 V CA 1.781 63.944 62.300 -0.228 0.000 1.024 309 V CB -0.625 31.002 31.823 -0.327 0.000 0.648 309 V HN 0.355 nan 8.190 nan 0.000 0.447 310 F N 0.920 120.564 119.950 -0.509 0.000 2.126 310 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 310 F C 2.628 178.249 175.800 -0.298 0.000 1.096 310 F CA 2.179 59.860 58.000 -0.532 0.000 1.255 310 F CB -0.229 38.296 39.000 -0.790 0.000 0.997 310 F HN -0.073 nan 8.300 nan 0.000 0.479 311 R N -0.212 120.262 120.500 -0.043 0.000 2.070 311 R HA -0.235 4.105 4.340 0.000 0.000 0.233 311 R C 2.375 178.615 176.300 -0.099 0.000 1.137 311 R CA 1.807 57.888 56.100 -0.031 0.000 0.945 311 R CB -0.563 29.766 30.300 0.048 0.000 0.845 311 R HN 0.244 nan 8.270 nan 0.000 0.430 312 Q N 0.923 120.660 119.800 -0.106 0.000 2.077 312 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 312 Q C 1.487 177.409 176.000 -0.130 0.000 0.989 312 Q CA 2.293 58.041 55.803 -0.092 0.000 0.853 312 Q CB -0.390 28.294 28.738 -0.091 0.000 0.907 312 Q HN 0.365 nan 8.270 nan 0.000 0.418 313 N N -0.511 118.044 118.700 -0.242 0.000 2.166 313 N HA -0.134 4.606 4.740 0.000 0.000 0.186 313 N C 1.344 176.702 175.510 -0.253 0.000 1.019 313 N CA 0.927 53.817 53.050 -0.268 0.000 0.856 313 N CB -0.384 37.867 38.487 -0.394 0.000 0.993 313 N HN 0.186 nan 8.380 nan 0.000 0.426 314 L N 0.501 121.536 121.223 -0.314 0.000 2.027 314 L HA -0.024 4.316 4.340 0.000 0.000 0.206 314 L C 2.194 179.082 176.870 0.029 0.000 1.074 314 L CA 0.890 55.580 54.840 -0.249 0.000 0.745 314 L CB -0.947 40.945 42.059 -0.279 0.000 0.898 314 L HN -0.040 nan 8.230 nan 0.000 0.433 315 V N -0.450 119.507 119.914 0.071 0.000 2.287 315 V HA -0.322 3.798 4.120 0.000 0.000 0.248 315 V C 2.442 178.663 176.094 0.213 0.000 1.053 315 V CA 1.787 64.214 62.300 0.212 0.000 1.027 315 V CB -0.540 31.382 31.823 0.166 0.000 0.646 315 V HN 0.472 nan 8.190 nan 0.000 0.447 316 E N -0.481 119.777 120.200 0.097 0.000 2.118 316 E HA -0.224 4.126 4.350 0.000 0.000 0.195 316 E C 2.499 179.153 176.600 0.091 0.000 0.992 316 E CA 1.079 57.529 56.400 0.082 0.000 0.804 316 E CB -0.186 29.521 29.700 0.012 0.000 0.741 316 E HN 0.476 nan 8.360 nan 0.000 0.458 317 R N 0.250 120.792 120.500 0.071 0.000 2.081 317 R HA -0.126 4.214 4.340 0.000 0.000 0.235 317 R C 2.381 178.772 176.300 0.151 0.000 1.131 317 R CA 1.093 57.251 56.100 0.098 0.000 0.960 317 R CB -0.350 29.999 30.300 0.082 0.000 0.856 317 R HN 0.104 nan 8.270 nan 0.000 0.436 318 V N 1.457 121.473 119.914 0.171 0.000 2.307 318 V HA -0.258 3.863 4.120 0.000 0.000 0.245 318 V C 2.178 178.308 176.094 0.061 0.000 1.045 318 V CA 1.686 64.008 62.300 0.037 0.000 1.024 318 V CB -0.355 31.360 31.823 -0.179 0.000 0.651 318 V HN 0.330 nan 8.190 nan 0.000 0.449 319 K N -0.283 120.229 120.400 0.187 0.000 2.089 319 K HA -0.305 4.015 4.320 0.000 0.000 0.210 319 K C 2.179 178.876 176.600 0.162 0.000 1.048 319 K CA 2.064 58.508 56.287 0.261 0.000 0.926 319 K CB -0.291 32.366 32.500 0.262 0.000 0.714 319 K HN 0.540 nan 8.250 nan 0.000 0.448 320 E N 0.602 120.872 120.200 0.118 0.000 2.065 320 E HA -0.272 4.078 4.350 0.000 0.000 0.201 320 E C 2.183 178.832 176.600 0.082 0.000 1.016 320 E CA 1.445 57.895 56.400 0.083 0.000 0.818 320 E CB 0.163 29.904 29.700 0.068 0.000 0.749 320 E HN 0.203 nan 8.360 nan 0.000 0.453 321 Q N -0.396 119.468 119.800 0.107 0.000 2.084 321 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 321 Q C 2.036 178.085 176.000 0.081 0.000 0.978 321 Q CA 1.385 57.272 55.803 0.140 0.000 0.844 321 Q CB -0.754 28.125 28.738 0.235 0.000 0.898 321 Q HN 0.556 nan 8.270 nan 0.000 0.426 322 H N 0.756 119.704 119.070 -0.204 0.000 2.253 322 H HA -0.124 4.431 4.556 -0.001 0.000 0.296 322 H C 2.094 177.312 175.328 -0.185 0.000 1.074 322 H CA 1.881 57.569 56.048 -0.601 0.000 1.263 322 H CB 0.261 29.751 29.762 -0.453 0.000 1.363 322 H HN 0.116 nan 8.280 nan 0.000 0.489 323 K N 0.094 120.449 120.400 -0.076 0.000 2.071 323 K HA -0.208 4.112 4.320 0.000 0.000 0.217 323 K C 2.236 178.775 176.600 -0.101 0.000 1.054 323 K CA 2.275 58.508 56.287 -0.090 0.000 0.937 323 K CB -0.243 32.255 32.500 -0.004 0.000 0.719 323 K HN 0.153 nan 8.250 nan 0.000 0.454 324 V N 0.894 120.787 119.914 -0.035 0.000 2.287 324 V HA -0.267 3.853 4.120 0.000 0.000 0.248 324 V C 2.059 178.135 176.094 -0.030 0.000 1.053 324 V CA 2.198 64.490 62.300 -0.014 0.000 1.027 324 V CB -0.671 31.176 31.823 0.040 0.000 0.646 324 V HN 0.380 nan 8.190 nan 0.000 0.447 325 F N 0.282 120.149 119.950 -0.137 0.000 2.102 325 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 325 F C 2.052 177.726 175.800 -0.210 0.000 1.105 325 F CA 1.780 59.707 58.000 -0.122 0.000 1.239 325 F CB -0.429 38.526 39.000 -0.075 0.000 0.991 325 F HN 0.068 nan 8.300 nan 0.000 0.474 326 L N 1.176 122.143 121.223 -0.428 0.000 2.012 326 L HA -0.119 4.221 4.340 0.000 0.000 0.210 326 L C 2.673 179.295 176.870 -0.414 0.000 1.073 326 L CA 2.039 56.564 54.840 -0.525 0.000 0.748 326 L CB -1.532 40.286 42.059 -0.402 0.000 0.891 326 L HN 0.276 nan 8.230 nan 0.000 0.431 327 A N -1.553 121.103 122.820 -0.274 0.000 2.139 327 A HA -0.165 4.155 4.320 0.000 0.000 0.221 327 A C 1.991 179.455 177.584 -0.201 0.000 1.159 327 A CA 1.687 53.608 52.037 -0.192 0.000 0.662 327 A CB -0.756 18.170 19.000 -0.123 0.000 0.796 327 A HN 0.578 nan 8.150 nan 0.000 0.463 328 S N -1.369 114.164 115.700 -0.278 0.000 2.601 328 S HA 0.559 5.029 4.470 0.000 0.000 0.244 328 S C 0.107 174.540 174.600 -0.278 0.000 1.001 328 S CA -0.626 57.438 58.200 -0.227 0.000 0.984 328 S CB -0.377 62.719 63.200 -0.172 0.000 0.842 328 S HN 0.305 nan 8.310 nan 0.000 0.474 329 L N 1.354 122.377 121.223 -0.334 0.000 2.416 329 L HA 0.428 4.768 4.340 0.000 0.000 0.262 329 L C 1.924 178.691 176.870 -0.172 0.000 1.093 329 L CA -0.699 53.964 54.840 -0.295 0.000 0.801 329 L CB 0.346 42.180 42.059 -0.374 0.000 1.191 329 L HN 0.177 nan 8.230 nan 0.000 0.459 330 N N 1.228 119.853 118.700 -0.124 0.000 2.036 330 N HA -0.120 4.620 4.740 0.000 0.000 0.199 330 N C -1.722 173.747 175.510 -0.068 0.000 1.036 330 N CA 1.343 54.347 53.050 -0.076 0.000 0.870 330 N CB -0.866 37.591 38.487 -0.049 0.000 1.055 330 N HN 0.464 nan 8.380 nan 0.000 0.436 331 P HA 0.378 nan 4.420 nan 0.000 0.297 331 P C -2.584 174.657 177.300 -0.097 0.000 1.331 331 P CA -1.372 61.687 63.100 -0.067 0.000 0.803 331 P CB 1.281 32.952 31.700 -0.048 0.000 0.929 335 V N 2.217 122.127 119.914 -0.005 0.000 2.760 335 V HA 0.596 4.716 4.120 0.000 0.000 0.309 335 V C -2.433 173.678 176.094 0.027 0.000 1.077 335 V CA -1.539 60.774 62.300 0.021 0.000 0.910 335 V CB 1.957 33.811 31.823 0.051 0.000 1.008 335 V HN 0.856 nan 8.190 nan 0.000 0.424 336 P HA 0.053 nan 4.420 nan 0.000 0.258 336 P C 0.293 177.611 177.300 0.031 0.000 1.172 336 P CA 0.369 63.480 63.100 0.019 0.000 0.762 336 P CB 0.541 32.248 31.700 0.010 0.000 0.764 337 D N 2.471 122.894 120.400 0.039 0.000 2.204 337 D HA -0.264 4.376 4.640 0.000 0.000 0.189 337 D C 1.359 177.675 176.300 0.027 0.000 1.006 337 D CA 2.280 56.310 54.000 0.050 0.000 0.855 337 D CB -0.265 40.562 40.800 0.045 0.000 0.946 337 D HN 0.551 nan 8.370 nan 0.000 0.448 338 D N 0.061 120.469 120.400 0.013 0.000 2.351 338 D HA -0.178 4.462 4.640 0.000 0.000 0.216 338 D C 1.575 177.870 176.300 -0.008 0.000 0.968 338 D CA 0.829 54.828 54.000 -0.000 0.000 0.899 338 D CB -0.397 40.402 40.800 -0.002 0.000 0.907 338 D HN 0.383 nan 8.370 nan 0.000 0.514 339 Q N -0.783 119.015 119.800 -0.002 0.000 2.297 339 Q HA 0.067 4.407 4.340 0.000 0.000 0.203 339 Q C 0.362 176.350 176.000 -0.020 0.000 0.931 339 Q CA -0.492 55.306 55.803 -0.008 0.000 0.885 339 Q CB 0.285 29.024 28.738 0.002 0.000 0.991 339 Q HN 0.184 nan 8.270 nan 0.000 0.498 340 L N 1.058 122.272 121.223 -0.015 0.000 2.615 340 L HA -0.106 4.234 4.340 0.000 0.000 0.284 340 L C 1.147 177.938 176.870 -0.131 0.000 1.237 340 L CA 1.489 56.303 54.840 -0.043 0.000 0.905 340 L CB 0.771 42.817 42.059 -0.022 0.000 1.149 340 L HN 0.018 nan 8.230 nan 0.000 0.499 341 T N 4.527 118.991 114.554 -0.149 0.000 2.978 341 T HA 0.246 4.596 4.350 0.000 0.000 0.248 341 T C 0.164 174.693 174.700 -0.284 0.000 1.018 341 T CA 0.215 62.211 62.100 -0.174 0.000 1.026 341 T CB 0.224 69.034 68.868 -0.096 0.000 1.032 341 T HN 0.752 nan 8.240 nan 0.000 0.485 342 R N -0.878 119.415 120.500 -0.344 0.000 2.709 342 R HA 0.338 4.679 4.340 0.000 0.000 0.270 342 R C -1.730 174.345 176.300 -0.375 0.000 1.038 342 R CA -1.151 54.660 56.100 -0.481 0.000 0.872 342 R CB 0.203 30.365 30.300 -0.231 0.000 1.259 342 R HN 0.111 nan 8.270 nan 0.000 0.473 343 W N 1.020 122.300 121.300 -0.033 0.000 2.161 343 W HA 0.286 4.948 4.660 0.002 0.000 0.344 343 W C 0.904 177.534 176.519 0.186 0.000 1.262 343 W CA -0.454 56.859 57.345 -0.053 0.000 1.270 343 W CB 0.244 29.708 29.460 0.007 0.000 1.126 343 W HN 0.367 nan 8.180 nan 0.000 0.598 344 H N 4.619 124.068 119.070 0.633 0.000 3.034 344 H HA -0.041 4.516 4.556 0.001 0.000 0.324 344 H C -1.168 174.388 175.328 0.380 0.000 1.015 344 H CA -0.592 55.743 56.048 0.478 0.000 1.429 344 H CB 1.120 31.228 29.762 0.576 0.000 1.429 344 H HN 0.150 nan 8.280 nan 0.000 0.585 345 P HA -0.168 nan 4.420 nan 0.000 0.219 345 P C 0.878 178.190 177.300 0.020 0.000 1.144 345 P CA 1.333 64.359 63.100 -0.124 0.000 0.806 345 P CB 0.115 31.677 31.700 -0.229 0.000 0.771 346 R N -2.480 118.143 120.500 0.206 0.000 2.359 346 R HA 0.110 4.450 4.340 0.000 0.000 0.231 346 R C 1.827 178.221 176.300 0.157 0.000 0.913 346 R CA -0.302 56.004 56.100 0.344 0.000 1.075 346 R CB -0.403 30.251 30.300 0.591 0.000 1.087 346 R HN 0.090 nan 8.270 nan 0.000 0.515 347 F N 2.170 122.035 119.950 -0.142 0.000 2.060 347 F HA -0.084 4.442 4.527 -0.001 0.000 0.295 347 F C 0.562 176.090 175.800 -0.453 0.000 1.120 347 F CA 1.269 58.885 58.000 -0.640 0.000 1.205 347 F CB -0.117 38.714 39.000 -0.281 0.000 0.986 347 F HN 0.102 nan 8.300 nan 0.000 0.470 348 N N -0.712 117.662 118.700 -0.543 0.000 2.520 348 N HA -0.161 4.580 4.740 0.000 0.000 0.277 348 N C 0.127 175.034 175.510 -1.005 0.000 1.292 348 N CA 0.679 53.375 53.050 -0.590 0.000 0.634 348 N CB -1.117 37.152 38.487 -0.363 0.000 0.903 348 N HN 0.084 nan 8.380 nan 0.000 0.537 349 V N 1.903 121.322 119.914 -0.825 0.000 2.488 349 V HA -0.058 4.062 4.120 0.000 0.000 0.246 349 V C 1.381 177.107 176.094 -0.612 0.000 1.046 349 V CA 1.782 63.541 62.300 -0.902 0.000 1.053 349 V CB -0.232 31.221 31.823 -0.615 0.000 0.679 349 V HN 0.651 nan 8.190 nan 0.000 0.458 350 D N 0.464 120.617 120.400 -0.412 0.000 2.395 350 D HA -0.040 4.600 4.640 0.000 0.000 0.250 350 D C 1.132 177.236 176.300 -0.327 0.000 1.203 350 D CA 0.375 54.187 54.000 -0.313 0.000 0.872 350 D CB 0.188 40.865 40.800 -0.206 0.000 0.941 350 D HN 0.549 nan 8.370 nan 0.000 0.504 351 E N 0.594 120.560 120.200 -0.390 0.000 2.603 351 E HA 0.029 4.379 4.350 0.000 0.000 0.211 351 E C 0.669 177.125 176.600 -0.240 0.000 0.995 351 E CA -0.139 56.085 56.400 -0.294 0.000 0.990 351 E CB 1.018 30.551 29.700 -0.278 0.000 1.036 351 E HN 0.091 nan 8.360 nan 0.000 0.475 352 V N -0.323 119.416 119.914 -0.292 0.000 3.385 352 V HA 0.397 4.517 4.120 0.000 0.000 0.301 352 V C -2.197 173.837 176.094 -0.100 0.000 1.082 352 V CA -1.599 60.588 62.300 -0.190 0.000 1.085 352 V CB 0.203 31.869 31.823 -0.262 0.000 1.152 352 V HN -0.028 nan 8.190 nan 0.000 0.465 353 P HA 0.250 nan 4.420 nan 0.000 0.274 353 P C -0.792 176.583 177.300 0.124 0.000 1.231 353 P CA -0.198 62.932 63.100 0.051 0.000 0.790 353 P CB 0.399 32.137 31.700 0.063 0.000 0.951 354 D N 0.881 121.331 120.400 0.085 0.000 2.399 354 D HA 0.108 4.748 4.640 0.000 0.000 0.241 354 D C 0.274 176.638 176.300 0.106 0.000 1.133 354 D CA 0.177 54.243 54.000 0.109 0.000 0.890 354 D CB 0.359 41.191 40.800 0.054 0.000 1.201 354 D HN 0.142 nan 8.370 nan 0.000 0.432 355 I N 2.624 123.256 120.570 0.103 0.000 2.363 355 I HA 0.039 4.209 4.170 0.000 0.000 0.292 355 I C 0.767 176.895 176.117 0.018 0.000 1.075 355 I CA -0.264 61.047 61.300 0.019 0.000 1.333 355 I CB -0.025 37.951 38.000 -0.039 0.000 1.415 355 I HN 0.178 nan 8.210 nan 0.000 0.502 356 E N 9.445 129.649 120.200 0.007 0.000 2.338 356 E HA 0.291 4.641 4.350 0.000 0.000 0.272 356 E C -2.230 174.367 176.600 -0.005 0.000 1.029 356 E CA -1.781 54.620 56.400 0.001 0.000 0.872 356 E CB 0.584 30.283 29.700 -0.002 0.000 1.015 356 E HN 0.282 nan 8.360 nan 0.000 0.417 357 P HA 0.175 nan 4.420 nan 0.000 0.279 357 P C -1.022 176.255 177.300 -0.037 0.000 1.239 357 P CA -0.421 62.664 63.100 -0.026 0.000 0.789 357 P CB 1.145 32.816 31.700 -0.050 0.000 0.933 358 A N 2.410 125.208 122.820 -0.037 0.000 2.366 358 A HA 0.166 4.486 4.320 0.000 0.000 0.249 358 A C 0.543 178.080 177.584 -0.079 0.000 1.084 358 A CA -0.096 51.918 52.037 -0.039 0.000 0.794 358 A CB -0.360 18.631 19.000 -0.015 0.000 1.034 358 A HN 0.504 nan 8.150 nan 0.000 0.491 359 E N -0.178 119.984 120.200 -0.062 0.000 2.414 359 E HA 0.338 4.688 4.350 0.000 0.000 0.263 359 E C -0.942 175.586 176.600 -0.120 0.000 1.000 359 E CA 0.602 56.957 56.400 -0.076 0.000 0.914 359 E CB 0.092 29.766 29.700 -0.043 0.000 0.948 359 E HN 0.434 nan 8.360 nan 0.000 0.444 360 L N 5.857 126.993 121.223 -0.144 0.000 2.354 360 L HA 0.500 4.840 4.340 0.000 0.000 0.269 360 L C -2.040 174.762 176.870 -0.114 0.000 1.005 360 L CA -2.292 52.431 54.840 -0.195 0.000 0.819 360 L CB 2.119 44.012 42.059 -0.277 0.000 1.311 360 L HN 0.524 nan 8.230 nan 0.000 0.423 361 P HA 0.119 nan 4.420 nan 0.000 0.271 361 P C -1.342 175.933 177.300 -0.042 0.000 1.216 361 P CA -0.373 62.713 63.100 -0.023 0.000 0.771 361 P CB 0.909 32.631 31.700 0.037 0.000 0.864 362 Q N 2.350 122.122 119.800 -0.046 0.000 2.241 362 Q HA 0.450 4.790 4.340 0.000 0.000 0.262 362 Q C -2.324 173.630 176.000 -0.076 0.000 1.014 362 Q CA -2.293 53.474 55.803 -0.060 0.000 0.885 362 Q CB 0.288 28.986 28.738 -0.067 0.000 1.311 362 Q HN 0.313 nan 8.270 nan 0.000 0.461 363 P HA 0.093 nan 4.420 nan 0.000 0.266 363 P C -2.311 174.808 177.300 -0.301 0.000 1.215 363 P CA -0.863 62.102 63.100 -0.225 0.000 0.763 363 P CB -0.162 31.441 31.700 -0.160 0.000 0.806 364 P HA 0.034 nan 4.420 nan 0.000 0.247 364 P C -1.803 175.340 177.300 -0.263 0.000 1.756 364 P CA -0.523 62.427 63.100 -0.250 0.000 1.117 364 P CB 0.499 32.092 31.700 -0.178 0.000 1.869 365 V N 0.000 119.791 119.914 -0.204 0.000 2.409 365 V HA 0.000 4.120 4.120 0.000 0.000 0.244 365 V CA 0.000 62.216 62.300 -0.139 0.000 1.235 365 V CB 0.000 31.750 31.823 -0.121 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556