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 3fwv_1_A DATA FIRST_RESID 222 DATA SEQUENCE SKQALKEKEL GNDAYKKKDF DTALKHYDKA KELDPTNMTY IVNQAAVYFE DATA SEQUENCE KGDYNKCREL CEKAIEVGRE NREDYRMIAY AYARIGNSYF KEEKYKDAIH DATA SEQUENCE FYNKSLAEHR TPKVLKKCQQ AEKILKEQ 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 222 S HA 0.000 nan 4.470 nan 0.000 0.327 222 S C 0.000 174.624 174.600 0.041 0.000 1.055 222 S CA 0.000 58.221 58.200 0.036 0.000 1.107 222 S CB 0.000 63.227 63.200 0.045 0.000 0.593 223 K N 0.858 121.276 120.400 0.030 0.000 2.439 223 K HA 0.015 4.315 4.320 -0.034 0.000 0.197 223 K C 1.789 178.405 176.600 0.026 0.000 1.041 223 K CA 1.054 57.358 56.287 0.029 0.000 0.970 223 K CB 0.029 32.542 32.500 0.021 0.000 0.773 223 K HN 0.291 nan 8.250 nan 0.000 0.479 224 Q N 0.726 120.539 119.800 0.022 0.000 2.046 224 Q HA -0.028 4.292 4.340 -0.034 0.000 0.200 224 Q C 1.750 177.757 176.000 0.011 0.000 0.975 224 Q CA 2.012 57.824 55.803 0.014 0.000 0.836 224 Q CB -0.318 28.426 28.738 0.010 0.000 0.896 224 Q HN 0.347 nan 8.270 nan 0.000 0.428 225 A N 0.208 123.037 122.820 0.015 0.000 1.902 225 A HA -0.131 4.169 4.320 -0.034 0.000 0.217 225 A C 2.015 179.618 177.584 0.032 0.000 1.181 225 A CA 1.460 53.492 52.037 -0.009 0.000 0.623 225 A CB -0.900 18.124 19.000 0.040 0.000 0.818 225 A HN 0.467 nan 8.150 nan 0.000 0.443 226 L N 0.052 121.322 121.223 0.079 0.000 2.012 226 L HA -0.178 4.142 4.340 -0.034 0.000 0.210 226 L C 2.209 179.116 176.870 0.061 0.000 1.073 226 L CA 2.313 57.210 54.840 0.095 0.000 0.748 226 L CB -0.549 41.555 42.059 0.074 0.000 0.891 226 L HN 0.346 nan 8.230 nan 0.000 0.431 227 K N -0.728 119.691 120.400 0.031 0.000 2.097 227 K HA -0.148 4.151 4.320 -0.034 0.000 0.206 227 K C 1.952 178.548 176.600 -0.008 0.000 1.049 227 K CA 1.370 57.662 56.287 0.008 0.000 0.933 227 K CB -0.180 32.321 32.500 0.003 0.000 0.717 227 K HN 0.392 nan 8.250 nan 0.000 0.442 228 E N 1.069 121.274 120.200 0.008 0.000 2.077 228 E HA -0.188 4.141 4.350 -0.034 0.000 0.193 228 E C 1.927 178.538 176.600 0.018 0.000 0.989 228 E CA 0.993 57.412 56.400 0.032 0.000 0.800 228 E CB -0.050 29.662 29.700 0.019 0.000 0.746 228 E HN 0.275 nan 8.360 nan 0.000 0.452 229 K N 1.126 121.557 120.400 0.052 0.000 2.026 229 K HA -0.174 4.126 4.320 -0.034 0.000 0.208 229 K C 1.915 178.612 176.600 0.162 0.000 1.048 229 K CA 1.408 57.815 56.287 0.199 0.000 0.929 229 K CB 0.053 32.738 32.500 0.307 0.000 0.713 229 K HN 0.063 nan 8.250 nan 0.000 0.439 230 E N 0.544 120.789 120.200 0.075 0.000 2.107 230 E HA -0.137 4.193 4.350 -0.034 0.000 0.191 230 E C 2.124 178.701 176.600 -0.038 0.000 0.982 230 E CA 0.826 57.250 56.400 0.039 0.000 0.809 230 E CB -0.005 29.710 29.700 0.025 0.000 0.756 230 E HN 0.295 nan 8.360 nan 0.000 0.459 231 L N 0.362 121.506 121.223 -0.132 0.000 2.046 231 L HA -0.137 4.183 4.340 -0.034 0.000 0.208 231 L C 2.570 179.266 176.870 -0.289 0.000 1.077 231 L CA 1.235 55.903 54.840 -0.287 0.000 0.747 231 L CB -0.707 40.996 42.059 -0.593 0.000 0.896 231 L HN 0.242 nan 8.230 nan 0.000 0.432 232 G N -0.105 108.534 108.800 -0.270 0.000 2.446 232 G HA2 -0.282 3.658 3.960 -0.034 0.000 0.217 232 G HA3 -0.282 3.658 3.960 -0.034 0.000 0.217 232 G C 1.382 176.146 174.900 -0.228 0.000 1.168 232 G CA 0.865 45.673 45.100 -0.486 0.000 0.771 232 G HN 0.314 nan 8.290 nan 0.000 0.551 233 N N 1.226 119.962 118.700 0.059 0.000 2.106 233 N HA -0.060 4.660 4.740 -0.034 0.000 0.188 233 N C 1.794 177.412 175.510 0.180 0.000 1.029 233 N CA 1.337 54.521 53.050 0.224 0.000 0.848 233 N CB -0.482 38.120 38.487 0.192 0.000 1.007 233 N HN 0.197 nan 8.380 nan 0.000 0.423 234 D N 0.527 120.963 120.400 0.060 0.000 2.149 234 D HA -0.071 4.548 4.640 -0.034 0.000 0.198 234 D C 1.761 178.056 176.300 -0.008 0.000 0.990 234 D CA 1.247 55.257 54.000 0.016 0.000 0.839 234 D CB -0.251 40.530 40.800 -0.033 0.000 0.948 234 D HN 0.287 nan 8.370 nan 0.000 0.460 235 A N -0.070 122.733 122.820 -0.029 0.000 1.854 235 A HA -0.156 4.144 4.320 -0.034 0.000 0.214 235 A C 2.136 179.703 177.584 -0.030 0.000 1.192 235 A CA 1.237 53.238 52.037 -0.060 0.000 0.611 235 A CB -1.257 17.695 19.000 -0.080 0.000 0.832 235 A HN 0.320 nan 8.150 nan 0.000 0.442 236 Y N 1.199 121.482 120.300 -0.027 0.000 2.062 236 Y HA -0.345 4.184 4.550 -0.036 0.000 0.273 236 Y C 2.114 178.038 175.900 0.039 0.000 1.206 236 Y CA 2.619 60.787 58.100 0.112 0.000 1.125 236 Y CB -0.355 38.254 38.460 0.249 0.000 0.951 236 Y HN 0.284 nan 8.280 nan 0.000 0.501 237 K N -0.473 119.906 120.400 -0.034 0.000 2.280 237 K HA -0.149 4.151 4.320 -0.034 0.000 0.202 237 K C 1.491 177.969 176.600 -0.203 0.000 1.047 237 K CA 1.335 57.533 56.287 -0.149 0.000 0.942 237 K CB -0.076 32.431 32.500 0.013 0.000 0.739 237 K HN 0.108 nan 8.250 nan 0.000 0.457 238 K N 0.693 120.968 120.400 -0.209 0.000 2.444 238 K HA 0.075 4.375 4.320 -0.034 0.000 0.193 238 K C -0.241 176.134 176.600 -0.375 0.000 1.024 238 K CA 0.264 56.414 56.287 -0.229 0.000 1.077 238 K CB 0.190 32.587 32.500 -0.173 0.000 0.833 238 K HN 0.019 nan 8.250 nan 0.000 0.517 239 K N 0.594 120.625 120.400 -0.615 0.000 3.129 239 K HA -0.187 4.113 4.320 -0.034 0.000 0.273 239 K C -0.598 175.325 176.600 -1.129 0.000 1.123 239 K CA 0.846 56.394 56.287 -1.231 0.000 0.800 239 K CB -1.197 30.888 32.500 -0.692 0.000 1.238 239 K HN 0.117 nan 8.250 nan 0.000 0.492 240 D N 0.119 120.102 120.400 -0.694 0.000 2.639 240 D HA 0.198 4.817 4.640 -0.034 0.000 0.233 240 D C 0.507 176.676 176.300 -0.218 0.000 1.161 240 D CA -0.379 53.401 54.000 -0.367 0.000 1.003 240 D CB -0.245 40.435 40.800 -0.200 0.000 1.034 240 D HN 0.177 nan 8.370 nan 0.000 0.514 241 F N 0.084 120.013 119.950 -0.035 0.000 2.163 241 F HA -0.076 4.431 4.527 -0.033 0.000 0.297 241 F C 1.932 177.704 175.800 -0.046 0.000 1.094 241 F CA 0.306 58.292 58.000 -0.024 0.000 1.290 241 F CB 0.314 39.280 39.000 -0.057 0.000 1.017 241 F HN 0.132 nan 8.300 nan 0.000 0.483 242 D N -0.462 120.011 120.400 0.122 0.000 2.183 242 D HA -0.102 4.518 4.640 -0.034 0.000 0.203 242 D C 2.178 178.494 176.300 0.028 0.000 0.969 242 D CA 1.276 55.307 54.000 0.052 0.000 0.842 242 D CB -0.659 40.161 40.800 0.032 0.000 0.957 242 D HN 0.148 nan 8.370 nan 0.000 0.484 243 T N 0.482 115.050 114.554 0.023 0.000 2.777 243 T HA -0.085 4.245 4.350 -0.034 0.000 0.266 243 T C 2.022 176.742 174.700 0.032 0.000 1.040 243 T CA 1.347 63.467 62.100 0.033 0.000 1.141 243 T CB -0.208 68.674 68.868 0.023 0.000 0.868 243 T HN 0.183 nan 8.240 nan 0.000 0.444 244 A N 1.145 123.951 122.820 -0.022 0.000 1.902 244 A HA 0.014 4.314 4.320 -0.034 0.000 0.217 244 A C 2.299 179.690 177.584 -0.322 0.000 1.181 244 A CA 1.170 53.072 52.037 -0.224 0.000 0.623 244 A CB -0.829 18.143 19.000 -0.048 0.000 0.818 244 A HN 0.460 nan 8.150 nan 0.000 0.443 245 L N -0.741 120.469 121.223 -0.022 0.000 2.017 245 L HA -0.205 4.115 4.340 -0.034 0.000 0.208 245 L C 2.614 179.517 176.870 0.055 0.000 1.073 245 L CA 1.745 56.648 54.840 0.105 0.000 0.745 245 L CB -0.411 41.701 42.059 0.089 0.000 0.894 245 L HN 0.366 nan 8.230 nan 0.000 0.432 246 K N -1.090 119.296 120.400 -0.023 0.000 2.103 246 K HA -0.182 4.117 4.320 -0.034 0.000 0.207 246 K C 2.077 178.562 176.600 -0.192 0.000 1.048 246 K CA 1.137 57.362 56.287 -0.103 0.000 0.930 246 K CB -0.211 32.196 32.500 -0.154 0.000 0.716 246 K HN 0.421 nan 8.250 nan 0.000 0.444 247 H N -1.003 117.983 119.070 -0.141 0.000 2.436 247 H HA -0.031 4.504 4.556 -0.034 0.000 0.294 247 H C 1.842 177.101 175.328 -0.114 0.000 1.048 247 H CA 1.066 57.019 56.048 -0.158 0.000 1.353 247 H CB 0.153 29.788 29.762 -0.213 0.000 1.414 247 H HN 0.208 nan 8.280 nan 0.000 0.536 248 Y N 1.404 121.738 120.300 0.056 0.000 2.274 248 Y HA -0.154 4.376 4.550 -0.033 0.000 0.290 248 Y C 2.210 178.071 175.900 -0.065 0.000 1.145 248 Y CA 0.527 58.623 58.100 -0.007 0.000 1.203 248 Y CB -0.369 38.134 38.460 0.071 0.000 0.984 248 Y HN 0.146 nan 8.280 nan 0.000 0.533 249 D N -0.184 120.280 120.400 0.106 0.000 2.117 249 D HA -0.122 4.498 4.640 -0.034 0.000 0.198 249 D C 2.041 178.321 176.300 -0.035 0.000 0.982 249 D CA 1.062 55.084 54.000 0.036 0.000 0.828 249 D CB -0.067 40.745 40.800 0.019 0.000 0.967 249 D HN 0.271 nan 8.370 nan 0.000 0.464 250 K N 0.539 120.894 120.400 -0.075 0.000 2.057 250 K HA -0.061 4.239 4.320 -0.034 0.000 0.207 250 K C 2.093 178.616 176.600 -0.128 0.000 1.049 250 K CA 0.969 57.201 56.287 -0.092 0.000 0.931 250 K CB -0.076 32.365 32.500 -0.099 0.000 0.714 250 K HN 0.013 nan 8.250 nan 0.000 0.440 251 A N 2.186 124.875 122.820 -0.217 0.000 1.865 251 A HA -0.225 4.075 4.320 -0.034 0.000 0.217 251 A C 1.963 179.250 177.584 -0.494 0.000 1.191 251 A CA 1.741 53.456 52.037 -0.537 0.000 0.623 251 A CB -0.390 17.985 19.000 -1.043 0.000 0.826 251 A HN 0.236 nan 8.150 nan 0.000 0.444 252 K N -0.340 119.900 120.400 -0.267 0.000 2.103 252 K HA -0.176 4.124 4.320 -0.034 0.000 0.207 252 K C 1.926 178.543 176.600 0.027 0.000 1.048 252 K CA 1.603 57.911 56.287 0.035 0.000 0.930 252 K CB -0.222 32.344 32.500 0.110 0.000 0.716 252 K HN 0.652 nan 8.250 nan 0.000 0.444 253 E N 0.851 121.040 120.200 -0.019 0.000 2.077 253 E HA -0.144 4.186 4.350 -0.034 0.000 0.193 253 E C 1.917 178.518 176.600 0.002 0.000 0.989 253 E CA 0.911 57.308 56.400 -0.005 0.000 0.800 253 E CB -0.042 29.647 29.700 -0.019 0.000 0.746 253 E HN 0.253 nan 8.360 nan 0.000 0.452 254 L N 0.116 121.330 121.223 -0.015 0.000 2.418 254 L HA -0.004 4.315 4.340 -0.034 0.000 0.218 254 L C 0.581 177.474 176.870 0.039 0.000 1.125 254 L CA 0.422 55.263 54.840 0.001 0.000 0.835 254 L CB 0.307 42.355 42.059 -0.018 0.000 0.953 254 L HN 0.042 nan 8.230 nan 0.000 0.454 255 D N -1.085 119.361 120.400 0.077 0.000 3.118 255 D HA 0.110 4.730 4.640 -0.034 0.000 0.259 255 D C -2.159 174.263 176.300 0.203 0.000 1.292 255 D CA -0.988 53.104 54.000 0.153 0.000 0.784 255 D CB 0.796 41.740 40.800 0.242 0.000 1.413 255 D HN -0.157 nan 8.370 nan 0.000 0.583 256 P HA 0.056 nan 4.420 nan 0.000 0.249 256 P C 1.109 178.447 177.300 0.063 0.000 1.229 256 P CA 0.497 63.658 63.100 0.102 0.000 0.788 256 P CB 0.012 31.748 31.700 0.060 0.000 1.072 257 T N -5.095 109.485 114.554 0.043 0.000 3.129 257 T HA 0.078 4.408 4.350 -0.034 0.000 0.251 257 T C 0.708 175.384 174.700 -0.041 0.000 1.117 257 T CA -0.190 61.910 62.100 -0.001 0.000 1.034 257 T CB -0.812 68.052 68.868 -0.007 0.000 0.968 257 T HN -0.140 nan 8.240 nan 0.000 0.526 258 N N 2.127 120.795 118.700 -0.052 0.000 2.485 258 N HA 0.264 4.984 4.740 -0.034 0.000 0.243 258 N C 1.069 176.396 175.510 -0.306 0.000 0.987 258 N CA -0.739 52.182 53.050 -0.215 0.000 0.940 258 N CB 1.314 39.604 38.487 -0.328 0.000 1.122 258 N HN 0.496 nan 8.380 nan 0.000 0.509 259 M N 1.575 121.031 119.600 -0.239 0.000 2.446 259 M HA -0.055 4.405 4.480 -0.034 0.000 0.263 259 M C 0.602 176.742 176.300 -0.266 0.000 1.066 259 M CA 1.243 56.424 55.300 -0.198 0.000 1.087 259 M CB -0.435 32.072 32.600 -0.155 0.000 1.406 259 M HN 0.153 nan 8.290 nan 0.000 0.459 260 T N 1.011 115.308 114.554 -0.429 0.000 2.759 260 T HA -0.144 4.185 4.350 -0.034 0.000 0.269 260 T C 1.300 175.790 174.700 -0.350 0.000 1.042 260 T CA 1.862 63.724 62.100 -0.397 0.000 1.140 260 T CB -0.573 68.029 68.868 -0.444 0.000 0.864 260 T HN 0.648 nan 8.240 nan 0.000 0.455 261 Y N 0.404 120.616 120.300 -0.147 0.000 2.314 261 Y HA 0.108 4.638 4.550 -0.033 0.000 0.293 261 Y C 2.220 177.954 175.900 -0.277 0.000 1.129 261 Y CA 0.176 58.142 58.100 -0.223 0.000 1.201 261 Y CB -0.393 38.037 38.460 -0.050 0.000 0.999 261 Y HN 0.186 nan 8.280 nan 0.000 0.541 262 I N -0.296 120.244 120.570 -0.049 0.000 2.333 262 I HA -0.202 3.948 4.170 -0.034 0.000 0.246 262 I C 2.334 178.388 176.117 -0.105 0.000 1.106 262 I CA 0.989 62.259 61.300 -0.050 0.000 1.411 262 I CB -0.462 37.517 38.000 -0.034 0.000 1.082 262 I HN 0.130 nan 8.210 nan 0.000 0.420 263 V N -0.881 118.946 119.914 -0.144 0.000 2.427 263 V HA -0.158 3.942 4.120 -0.034 0.000 0.248 263 V C 2.058 178.030 176.094 -0.204 0.000 1.051 263 V CA 1.816 64.032 62.300 -0.140 0.000 1.048 263 V CB -1.037 30.717 31.823 -0.115 0.000 0.666 263 V HN 0.333 nan 8.190 nan 0.000 0.456 264 N N 0.795 119.291 118.700 -0.339 0.000 2.166 264 N HA -0.145 4.575 4.740 -0.034 0.000 0.186 264 N C 1.991 177.228 175.510 -0.456 0.000 1.019 264 N CA 1.888 54.615 53.050 -0.538 0.000 0.856 264 N CB -0.508 37.413 38.487 -0.942 0.000 0.993 264 N HN 0.662 nan 8.380 nan 0.000 0.426 265 Q N 0.047 119.641 119.800 -0.342 0.000 2.124 265 Q HA 0.004 4.324 4.340 -0.034 0.000 0.202 265 Q C 1.933 178.016 176.000 0.138 0.000 0.977 265 Q CA 1.387 57.206 55.803 0.026 0.000 0.850 265 Q CB -0.127 28.695 28.738 0.140 0.000 0.901 265 Q HN 0.416 nan 8.270 nan 0.000 0.429 266 A N 0.832 123.679 122.820 0.046 0.000 1.969 266 A HA -0.095 4.205 4.320 -0.034 0.000 0.218 266 A C 2.239 179.892 177.584 0.114 0.000 1.169 266 A CA 1.421 53.516 52.037 0.097 0.000 0.635 266 A CB -0.586 18.422 19.000 0.014 0.000 0.810 266 A HN 0.403 nan 8.150 nan 0.000 0.445 267 A N -0.460 122.347 122.820 -0.021 0.000 1.902 267 A HA 0.012 4.312 4.320 -0.034 0.000 0.217 267 A C 2.224 179.899 177.584 0.151 0.000 1.181 267 A CA 1.711 53.724 52.037 -0.041 0.000 0.623 267 A CB -0.935 17.835 19.000 -0.383 0.000 0.818 267 A HN 0.348 nan 8.150 nan 0.000 0.443 268 V N -1.364 118.599 119.914 0.081 0.000 2.233 268 V HA -0.322 3.778 4.120 -0.034 0.000 0.247 268 V C 2.382 178.329 176.094 -0.245 0.000 1.050 268 V CA 2.247 64.565 62.300 0.030 0.000 1.010 268 V CB -1.103 30.735 31.823 0.025 0.000 0.637 268 V HN 0.677 nan 8.190 nan 0.000 0.444 269 Y N -1.135 119.135 120.300 -0.050 0.000 2.274 269 Y HA -0.243 4.286 4.550 -0.035 0.000 0.290 269 Y C 2.229 178.054 175.900 -0.124 0.000 1.145 269 Y CA 2.089 60.123 58.100 -0.109 0.000 1.203 269 Y CB -0.535 37.887 38.460 -0.064 0.000 0.984 269 Y HN 0.243 nan 8.280 nan 0.000 0.533 270 F N 1.182 121.139 119.950 0.012 0.000 2.095 270 F HA -0.270 4.233 4.527 -0.041 0.000 0.298 270 F C 2.189 177.943 175.800 -0.078 0.000 1.104 270 F CA 1.741 59.760 58.000 0.032 0.000 1.232 270 F CB -0.013 39.061 39.000 0.123 0.000 0.987 270 F HN -0.034 nan 8.300 nan 0.000 0.475 271 E N 0.416 120.719 120.200 0.172 0.000 2.152 271 E HA -0.150 4.180 4.350 -0.034 0.000 0.192 271 E C 2.010 178.413 176.600 -0.329 0.000 0.983 271 E CA 0.887 57.277 56.400 -0.017 0.000 0.818 271 E CB -0.345 29.325 29.700 -0.049 0.000 0.758 271 E HN 0.490 nan 8.360 nan 0.000 0.467 272 K N -0.280 119.796 120.400 -0.541 0.000 2.442 272 K HA -0.041 4.259 4.320 -0.034 0.000 0.198 272 K C 1.040 177.464 176.600 -0.294 0.000 1.042 272 K CA 0.663 56.699 56.287 -0.419 0.000 0.958 272 K CB 0.041 32.303 32.500 -0.396 0.000 0.766 272 K HN 0.254 nan 8.250 nan 0.000 0.474 273 G N 2.025 110.573 108.800 -0.421 0.000 2.136 273 G HA2 -0.228 3.711 3.960 -0.034 0.000 0.242 273 G HA3 -0.228 3.711 3.960 -0.034 0.000 0.242 273 G C -0.415 173.994 174.900 -0.817 0.000 0.989 273 G CA 0.192 44.869 45.100 -0.706 0.000 0.682 273 G HN 0.363 nan 8.290 nan 0.000 0.522 274 D N -0.155 119.941 120.400 -0.507 0.000 2.524 274 D HA 0.417 5.037 4.640 -0.034 0.000 0.222 274 D C 1.290 177.419 176.300 -0.285 0.000 1.142 274 D CA -0.773 53.049 54.000 -0.297 0.000 0.973 274 D CB -0.265 40.525 40.800 -0.016 0.000 1.025 274 D HN 0.416 nan 8.370 nan 0.000 0.519 275 Y N 1.422 121.632 120.300 -0.150 0.000 2.242 275 Y HA -0.172 4.364 4.550 -0.023 0.000 0.291 275 Y C 2.242 178.029 175.900 -0.188 0.000 1.137 275 Y CA 0.395 58.371 58.100 -0.207 0.000 1.181 275 Y CB 0.047 38.344 38.460 -0.272 0.000 0.989 275 Y HN 0.315 nan 8.280 nan 0.000 0.527 276 N N 0.595 119.274 118.700 -0.036 0.000 2.058 276 N HA -0.186 4.534 4.740 -0.034 0.000 0.191 276 N C 1.817 177.258 175.510 -0.116 0.000 1.037 276 N CA 1.406 54.409 53.050 -0.079 0.000 0.848 276 N CB -0.362 38.086 38.487 -0.065 0.000 1.021 276 N HN 0.178 nan 8.380 nan 0.000 0.422 277 K N 1.416 121.721 120.400 -0.158 0.000 2.147 277 K HA -0.045 4.255 4.320 -0.034 0.000 0.205 277 K C 2.280 178.737 176.600 -0.239 0.000 1.049 277 K CA 0.753 56.864 56.287 -0.292 0.000 0.936 277 K CB -0.871 31.300 32.500 -0.548 0.000 0.722 277 K HN 0.264 nan 8.250 nan 0.000 0.446 278 C N 0.521 119.768 119.300 -0.089 0.000 2.432 278 C HA 0.008 4.448 4.460 -0.034 0.000 0.277 278 C C 2.394 177.366 174.990 -0.030 0.000 1.249 278 C CA 0.952 59.987 59.018 0.028 0.000 1.725 278 C CB -0.705 27.140 27.740 0.175 0.000 2.028 278 C HN 0.515 nan 8.230 nan 0.000 0.477 279 R N 0.539 120.989 120.500 -0.083 0.000 2.075 279 R HA -0.092 4.228 4.340 -0.034 0.000 0.232 279 R C 2.246 178.482 176.300 -0.106 0.000 1.126 279 R CA 1.846 57.865 56.100 -0.135 0.000 0.963 279 R CB -0.433 29.736 30.300 -0.218 0.000 0.858 279 R HN 0.687 nan 8.270 nan 0.000 0.435 280 E N 0.804 120.941 120.200 -0.104 0.000 2.070 280 E HA -0.213 4.117 4.350 -0.034 0.000 0.197 280 E C 2.005 178.552 176.600 -0.087 0.000 1.004 280 E CA 1.232 57.577 56.400 -0.092 0.000 0.805 280 E CB -0.157 29.475 29.700 -0.113 0.000 0.744 280 E HN 0.279 nan 8.360 nan 0.000 0.451 281 L N 0.214 121.378 121.223 -0.097 0.000 2.217 281 L HA -0.147 4.173 4.340 -0.034 0.000 0.211 281 L C 2.482 179.311 176.870 -0.068 0.000 1.107 281 L CA 0.406 55.202 54.840 -0.073 0.000 0.783 281 L CB -0.163 41.867 42.059 -0.049 0.000 0.919 281 L HN 0.301 nan 8.230 nan 0.000 0.442 282 C N 0.059 119.315 119.300 -0.074 0.000 2.432 282 C HA -0.150 4.290 4.460 -0.034 0.000 0.277 282 C C 2.646 177.564 174.990 -0.121 0.000 1.249 282 C CA 0.795 59.756 59.018 -0.094 0.000 1.725 282 C CB -0.662 27.023 27.740 -0.092 0.000 2.028 282 C HN 0.529 nan 8.230 nan 0.000 0.477 283 E N 0.781 120.925 120.200 -0.093 0.000 2.051 283 E HA -0.244 4.086 4.350 -0.034 0.000 0.192 283 E C 2.100 178.659 176.600 -0.068 0.000 0.991 283 E CA 1.250 57.609 56.400 -0.070 0.000 0.799 283 E CB -0.164 29.526 29.700 -0.018 0.000 0.748 283 E HN 0.467 nan 8.360 nan 0.000 0.449 284 K N 1.187 121.552 120.400 -0.059 0.000 2.063 284 K HA -0.137 4.163 4.320 -0.034 0.000 0.208 284 K C 1.907 178.468 176.600 -0.064 0.000 1.048 284 K CA 1.462 57.719 56.287 -0.050 0.000 0.928 284 K CB -0.351 32.123 32.500 -0.042 0.000 0.713 284 K HN 0.115 nan 8.250 nan 0.000 0.442 285 A N 0.452 123.223 122.820 -0.081 0.000 1.933 285 A HA -0.099 4.200 4.320 -0.034 0.000 0.218 285 A C 2.217 179.731 177.584 -0.118 0.000 1.175 285 A CA 1.652 53.631 52.037 -0.097 0.000 0.628 285 A CB -0.620 18.317 19.000 -0.105 0.000 0.814 285 A HN 0.363 nan 8.150 nan 0.000 0.444 286 I N -0.450 120.031 120.570 -0.147 0.000 2.202 286 I HA -0.255 3.895 4.170 -0.034 0.000 0.242 286 I C 2.477 178.532 176.117 -0.103 0.000 1.091 286 I CA 1.544 62.739 61.300 -0.175 0.000 1.368 286 I CB -0.465 37.351 38.000 -0.307 0.000 1.058 286 I HN 0.426 nan 8.210 nan 0.000 0.410 287 E N 0.442 120.599 120.200 -0.072 0.000 2.033 287 E HA -0.234 4.096 4.350 -0.034 0.000 0.199 287 E C 2.265 178.837 176.600 -0.048 0.000 1.011 287 E CA 1.839 58.215 56.400 -0.041 0.000 0.815 287 E CB -0.350 29.334 29.700 -0.027 0.000 0.755 287 E HN 0.247 nan 8.360 nan 0.000 0.451 288 V N 0.993 120.875 119.914 -0.055 0.000 2.324 288 V HA -0.264 3.836 4.120 -0.034 0.000 0.250 288 V C 2.316 178.365 176.094 -0.074 0.000 1.060 288 V CA 2.101 64.368 62.300 -0.056 0.000 1.042 288 V CB -1.084 30.706 31.823 -0.054 0.000 0.650 288 V HN 0.486 nan 8.190 nan 0.000 0.450 289 G N -0.637 108.106 108.800 -0.095 0.000 2.402 289 G HA2 -0.200 3.740 3.960 -0.034 0.000 0.216 289 G HA3 -0.200 3.740 3.960 -0.034 0.000 0.216 289 G C 1.758 176.585 174.900 -0.121 0.000 1.162 289 G CA 0.575 45.604 45.100 -0.119 0.000 0.777 289 G HN 0.435 nan 8.290 nan 0.000 0.539 290 R N 0.065 120.508 120.500 -0.096 0.000 2.075 290 R HA -0.013 4.307 4.340 -0.034 0.000 0.232 290 R C 2.449 178.710 176.300 -0.064 0.000 1.126 290 R CA 1.349 57.401 56.100 -0.080 0.000 0.963 290 R CB -0.211 30.070 30.300 -0.032 0.000 0.858 290 R HN 0.396 nan 8.270 nan 0.000 0.435 291 E N 0.901 121.071 120.200 -0.050 0.000 2.110 291 E HA -0.139 4.191 4.350 -0.034 0.000 0.193 291 E C 0.904 177.478 176.600 -0.044 0.000 0.988 291 E CA 1.374 57.752 56.400 -0.036 0.000 0.804 291 E CB 0.010 29.694 29.700 -0.027 0.000 0.745 291 E HN 0.216 nan 8.360 nan 0.000 0.458 292 N N 0.455 119.120 118.700 -0.060 0.000 2.214 292 N HA 0.064 4.784 4.740 -0.034 0.000 0.214 292 N C -0.586 174.875 175.510 -0.082 0.000 1.132 292 N CA 0.051 53.065 53.050 -0.061 0.000 0.856 292 N CB 0.542 38.994 38.487 -0.059 0.000 1.020 292 N HN -0.002 nan 8.380 nan 0.000 0.509 293 R N 1.205 121.642 120.500 -0.105 0.000 3.267 293 R HA -0.163 4.157 4.340 -0.034 0.000 0.254 293 R C 0.046 176.243 176.300 -0.172 0.000 0.993 293 R CA 0.496 56.510 56.100 -0.144 0.000 0.670 293 R CB -2.171 28.070 30.300 -0.098 0.000 1.125 293 R HN 0.474 nan 8.270 nan 0.000 0.434 294 E N 0.993 121.077 120.200 -0.194 0.000 2.371 294 E HA 0.140 4.469 4.350 -0.034 0.000 0.257 294 E C -0.175 176.268 176.600 -0.262 0.000 1.134 294 E CA -0.524 55.761 56.400 -0.193 0.000 0.919 294 E CB 0.553 30.150 29.700 -0.171 0.000 1.025 294 E HN 0.142 nan 8.360 nan 0.000 0.438 295 D N 1.466 121.749 120.400 -0.194 0.000 2.586 295 D HA -0.153 4.467 4.640 -0.034 0.000 0.234 295 D C 0.211 176.390 176.300 -0.202 0.000 1.132 295 D CA 0.652 54.548 54.000 -0.172 0.000 0.860 295 D CB 0.191 40.912 40.800 -0.131 0.000 1.159 295 D HN 0.470 nan 8.370 nan 0.000 0.490 296 Y N 3.095 123.353 120.300 -0.070 0.000 2.207 296 Y HA -0.178 4.352 4.550 -0.034 0.000 0.287 296 Y C 2.621 178.433 175.900 -0.147 0.000 1.156 296 Y CA 1.377 59.454 58.100 -0.038 0.000 1.182 296 Y CB -0.248 38.260 38.460 0.080 0.000 0.979 296 Y HN 0.472 nan 8.280 nan 0.000 0.521 297 R N -0.510 119.878 120.500 -0.186 0.000 2.096 297 R HA -0.234 4.086 4.340 -0.034 0.000 0.240 297 R C 2.136 177.973 176.300 -0.772 0.000 1.139 297 R CA 2.002 57.739 56.100 -0.605 0.000 0.952 297 R CB -0.232 29.648 30.300 -0.700 0.000 0.854 297 R HN 0.249 nan 8.270 nan 0.000 0.436 298 M N -0.017 119.311 119.600 -0.455 0.000 2.159 298 M HA -0.153 4.307 4.480 -0.034 0.000 0.263 298 M C 2.270 178.474 176.300 -0.159 0.000 1.063 298 M CA 1.516 56.659 55.300 -0.262 0.000 1.110 298 M CB -0.612 31.911 32.600 -0.129 0.000 1.374 298 M HN 0.208 nan 8.290 nan 0.000 0.411 299 I N 0.157 120.649 120.570 -0.131 0.000 2.226 299 I HA -0.240 3.910 4.170 -0.034 0.000 0.245 299 I C 2.630 178.759 176.117 0.019 0.000 1.100 299 I CA 1.174 62.431 61.300 -0.070 0.000 1.374 299 I CB -0.682 37.318 38.000 0.001 0.000 1.057 299 I HN 0.200 nan 8.210 nan 0.000 0.413 300 A N 0.366 123.211 122.820 0.041 0.000 1.933 300 A HA -0.215 4.085 4.320 -0.034 0.000 0.218 300 A C 2.161 179.860 177.584 0.192 0.000 1.175 300 A CA 1.501 53.626 52.037 0.146 0.000 0.628 300 A CB -0.825 18.210 19.000 0.059 0.000 0.814 300 A HN 0.364 nan 8.150 nan 0.000 0.444 301 Y N -0.094 120.252 120.300 0.078 0.000 2.181 301 Y HA -0.078 4.450 4.550 -0.037 0.000 0.288 301 Y C 2.974 178.890 175.900 0.027 0.000 1.146 301 Y CA 0.204 58.326 58.100 0.037 0.000 1.164 301 Y CB -1.312 37.133 38.460 -0.025 0.000 0.982 301 Y HN 0.330 nan 8.280 nan 0.000 0.515 302 A N -0.503 122.400 122.820 0.138 0.000 1.873 302 A HA -0.265 4.035 4.320 -0.034 0.000 0.218 302 A C 2.139 179.749 177.584 0.042 0.000 1.193 302 A CA 1.871 53.910 52.037 0.003 0.000 0.629 302 A CB -1.489 17.427 19.000 -0.140 0.000 0.826 302 A HN 0.547 nan 8.150 nan 0.000 0.447 303 Y N -0.442 119.940 120.300 0.136 0.000 2.181 303 Y HA -0.159 4.371 4.550 -0.033 0.000 0.288 303 Y C 2.936 178.964 175.900 0.214 0.000 1.146 303 Y CA 0.808 59.025 58.100 0.195 0.000 1.164 303 Y CB -0.165 38.419 38.460 0.207 0.000 0.982 303 Y HN 0.385 nan 8.280 nan 0.000 0.515 304 A N 0.138 123.200 122.820 0.404 0.000 1.930 304 A HA -0.207 4.093 4.320 -0.034 0.000 0.217 304 A C 2.115 179.880 177.584 0.301 0.000 1.175 304 A CA 1.608 53.899 52.037 0.424 0.000 0.627 304 A CB -0.650 18.582 19.000 0.386 0.000 0.815 304 A HN 0.437 nan 8.150 nan 0.000 0.443 305 R N -0.094 120.510 120.500 0.173 0.000 2.096 305 R HA -0.074 4.246 4.340 -0.034 0.000 0.235 305 R C 1.819 178.168 176.300 0.083 0.000 1.127 305 R CA 1.723 57.867 56.100 0.072 0.000 0.968 305 R CB -0.430 29.872 30.300 0.003 0.000 0.861 305 R HN 0.547 nan 8.270 nan 0.000 0.440 306 I N 0.042 120.624 120.570 0.021 0.000 2.226 306 I HA -0.178 3.972 4.170 -0.034 0.000 0.245 306 I C 2.454 178.499 176.117 -0.121 0.000 1.100 306 I CA 1.450 62.648 61.300 -0.171 0.000 1.374 306 I CB -0.696 37.046 38.000 -0.431 0.000 1.057 306 I HN 0.433 nan 8.210 nan 0.000 0.413 307 G N 0.983 109.777 108.800 -0.010 0.000 2.446 307 G HA2 -0.282 3.658 3.960 -0.034 0.000 0.217 307 G HA3 -0.282 3.658 3.960 -0.034 0.000 0.217 307 G C 1.427 176.309 174.900 -0.030 0.000 1.168 307 G CA 0.925 45.880 45.100 -0.241 0.000 0.771 307 G HN 0.297 nan 8.290 nan 0.000 0.551 308 N N 1.017 119.845 118.700 0.212 0.000 2.149 308 N HA -0.138 4.581 4.740 -0.034 0.000 0.188 308 N C 2.668 178.382 175.510 0.340 0.000 1.019 308 N CA 1.639 54.901 53.050 0.352 0.000 0.857 308 N CB -0.461 38.175 38.487 0.249 0.000 0.997 308 N HN 0.460 nan 8.380 nan 0.000 0.426 309 S N -0.339 115.480 115.700 0.198 0.000 2.368 309 S HA -0.144 4.306 4.470 -0.034 0.000 0.225 309 S C 2.042 176.358 174.600 -0.472 0.000 1.030 309 S CA 0.765 58.826 58.200 -0.232 0.000 0.999 309 S CB -0.863 62.215 63.200 -0.203 0.000 0.844 309 S HN 0.416 nan 8.310 nan 0.000 0.459 310 Y N 0.261 120.462 120.300 -0.165 0.000 2.200 310 Y HA 0.026 4.553 4.550 -0.037 0.000 0.290 310 Y C 2.240 178.018 175.900 -0.204 0.000 1.137 310 Y CA 1.185 59.173 58.100 -0.186 0.000 1.163 310 Y CB -0.465 37.925 38.460 -0.117 0.000 0.988 310 Y HN 0.323 nan 8.280 nan 0.000 0.518 311 F N 1.200 121.130 119.950 -0.032 0.000 2.095 311 F HA -0.298 4.188 4.527 -0.068 0.000 0.298 311 F C 2.223 177.949 175.800 -0.123 0.000 1.104 311 F CA 1.480 59.469 58.000 -0.018 0.000 1.232 311 F CB -0.093 39.063 39.000 0.259 0.000 0.987 311 F HN -0.187 nan 8.300 nan 0.000 0.475 312 K N 0.660 121.152 120.400 0.153 0.000 2.113 312 K HA -0.218 4.082 4.320 -0.034 0.000 0.208 312 K C 1.562 178.025 176.600 -0.229 0.000 1.047 312 K CA 1.917 58.151 56.287 -0.089 0.000 0.928 312 K CB -0.680 31.498 32.500 -0.536 0.000 0.716 312 K HN 0.523 nan 8.250 nan 0.000 0.446 313 E N 0.981 120.981 120.200 -0.334 0.000 2.476 313 E HA -0.034 4.296 4.350 -0.034 0.000 0.191 313 E C -0.567 175.879 176.600 -0.257 0.000 1.064 313 E CA -0.141 56.116 56.400 -0.238 0.000 0.866 313 E CB 0.002 29.589 29.700 -0.189 0.000 0.952 313 E HN 0.283 nan 8.360 nan 0.000 0.492 314 E N 0.716 120.635 120.200 -0.467 0.000 2.328 314 E HA -0.257 4.073 4.350 -0.034 0.000 0.233 314 E C -0.495 175.664 176.600 -0.734 0.000 1.219 314 E CA 0.542 56.422 56.400 -0.866 0.000 0.717 314 E CB -1.642 27.895 29.700 -0.271 0.000 1.210 314 E HN 0.224 nan 8.360 nan 0.000 0.381 315 K N 0.613 120.666 120.400 -0.578 0.000 2.385 315 K HA 0.226 4.526 4.320 -0.034 0.000 0.229 315 K C 0.148 176.568 176.600 -0.299 0.000 1.089 315 K CA -0.295 55.812 56.287 -0.301 0.000 1.060 315 K CB 0.251 32.697 32.500 -0.089 0.000 1.698 315 K HN 0.175 nan 8.250 nan 0.000 0.469 316 Y N 0.838 121.107 120.300 -0.052 0.000 2.314 316 Y HA -0.144 4.457 4.550 0.085 0.000 0.293 316 Y C 1.891 177.792 175.900 0.002 0.000 1.129 316 Y CA 0.934 59.018 58.100 -0.028 0.000 1.201 316 Y CB 0.132 38.554 38.460 -0.063 0.000 0.999 316 Y HN 0.290 nan 8.280 nan 0.000 0.541 317 K N 0.124 120.575 120.400 0.085 0.000 2.057 317 K HA -0.174 4.126 4.320 -0.034 0.000 0.207 317 K C 1.400 177.985 176.600 -0.025 0.000 1.049 317 K CA 1.656 57.960 56.287 0.028 0.000 0.931 317 K CB -0.177 32.309 32.500 -0.023 0.000 0.714 317 K HN 0.343 nan 8.250 nan 0.000 0.440 318 D N 0.665 120.977 120.400 -0.147 0.000 2.117 318 D HA -0.104 4.516 4.640 -0.034 0.000 0.198 318 D C 1.924 178.173 176.300 -0.086 0.000 0.982 318 D CA 1.122 54.933 54.000 -0.315 0.000 0.828 318 D CB -0.079 40.109 40.800 -1.021 0.000 0.967 318 D HN 0.168 nan 8.370 nan 0.000 0.464 319 A N 1.348 124.156 122.820 -0.020 0.000 1.865 319 A HA -0.181 4.119 4.320 -0.034 0.000 0.217 319 A C 2.391 179.871 177.584 -0.172 0.000 1.191 319 A CA 1.160 53.182 52.037 -0.025 0.000 0.623 319 A CB -0.888 18.217 19.000 0.175 0.000 0.826 319 A HN 0.177 nan 8.150 nan 0.000 0.444 320 I N -1.343 119.310 120.570 0.138 0.000 2.208 320 I HA -0.303 3.847 4.170 -0.034 0.000 0.245 320 I C 2.531 178.746 176.117 0.163 0.000 1.097 320 I CA 1.904 63.368 61.300 0.274 0.000 1.363 320 I CB -0.577 37.570 38.000 0.245 0.000 1.051 320 I HN 0.560 nan 8.210 nan 0.000 0.413 321 H N 0.856 119.908 119.070 -0.030 0.000 2.352 321 H HA -0.211 4.321 4.556 -0.040 0.000 0.299 321 H C 1.898 177.077 175.328 -0.248 0.000 1.097 321 H CA 1.936 57.884 56.048 -0.166 0.000 1.311 321 H CB -0.314 29.280 29.762 -0.280 0.000 1.377 321 H HN 0.265 nan 8.280 nan 0.000 0.504 322 F N -1.293 118.558 119.950 -0.164 0.000 2.367 322 F HA -0.069 4.432 4.527 -0.042 0.000 0.298 322 F C 1.602 177.352 175.800 -0.083 0.000 1.094 322 F CA 0.331 58.222 58.000 -0.182 0.000 1.409 322 F CB -0.139 38.856 39.000 -0.008 0.000 1.064 322 F HN 0.191 nan 8.300 nan 0.000 0.528 323 Y N 0.050 120.463 120.300 0.188 0.000 2.200 323 Y HA -0.181 4.333 4.550 -0.061 0.000 0.290 323 Y C 2.276 178.190 175.900 0.023 0.000 1.137 323 Y CA 0.638 58.819 58.100 0.134 0.000 1.163 323 Y CB -1.215 37.334 38.460 0.149 0.000 0.988 323 Y HN 0.030 nan 8.280 nan 0.000 0.518 324 N N 0.487 119.244 118.700 0.096 0.000 2.120 324 N HA -0.162 4.558 4.740 -0.034 0.000 0.188 324 N C 1.689 177.104 175.510 -0.158 0.000 1.024 324 N CA 1.306 54.337 53.050 -0.031 0.000 0.852 324 N CB -0.220 38.233 38.487 -0.056 0.000 1.003 324 N HN 0.417 nan 8.380 nan 0.000 0.424 325 K N 0.552 120.741 120.400 -0.352 0.000 2.057 325 K HA -0.076 4.224 4.320 -0.034 0.000 0.207 325 K C 2.212 178.600 176.600 -0.354 0.000 1.049 325 K CA 1.086 57.027 56.287 -0.578 0.000 0.931 325 K CB -0.253 31.567 32.500 -1.132 0.000 0.714 325 K HN 0.051 nan 8.250 nan 0.000 0.440 326 S N 1.324 116.979 115.700 -0.074 0.000 2.359 326 S HA -0.111 4.339 4.470 -0.034 0.000 0.224 326 S C 1.967 176.637 174.600 0.118 0.000 1.035 326 S CA 1.009 59.319 58.200 0.184 0.000 1.018 326 S CB -0.219 63.172 63.200 0.318 0.000 0.876 326 S HN 0.219 nan 8.310 nan 0.000 0.448 327 L N 0.916 122.181 121.223 0.069 0.000 2.201 327 L HA 0.000 4.320 4.340 -0.034 0.000 0.212 327 L C 2.900 179.761 176.870 -0.015 0.000 1.105 327 L CA 1.006 55.870 54.840 0.039 0.000 0.775 327 L CB -0.596 41.481 42.059 0.031 0.000 0.913 327 L HN 0.451 nan 8.230 nan 0.000 0.440 328 A N -0.605 122.187 122.820 -0.047 0.000 1.968 328 A HA -0.122 4.178 4.320 -0.034 0.000 0.217 328 A C 2.201 179.749 177.584 -0.060 0.000 1.169 328 A CA 1.034 53.027 52.037 -0.074 0.000 0.638 328 A CB -0.133 18.802 19.000 -0.108 0.000 0.812 328 A HN 0.285 nan 8.150 nan 0.000 0.446 329 E N -0.779 119.429 120.200 0.013 0.000 2.021 329 E HA -0.028 4.302 4.350 -0.034 0.000 0.189 329 E C 0.113 176.744 176.600 0.052 0.000 0.980 329 E CA 1.021 57.475 56.400 0.089 0.000 0.803 329 E CB -0.182 29.675 29.700 0.262 0.000 0.766 329 E HN 0.775 nan 8.360 nan 0.000 0.449 330 H N -0.643 118.422 119.070 -0.007 0.000 3.224 330 H HA 0.259 4.794 4.556 -0.035 0.000 0.331 330 H C -0.828 174.491 175.328 -0.015 0.000 1.002 330 H CA -0.478 55.549 56.048 -0.035 0.000 1.473 330 H CB 0.852 30.597 29.762 -0.029 0.000 1.830 330 H HN -0.161 nan 8.280 nan 0.000 0.485 331 R N 3.787 124.233 120.500 -0.090 0.000 2.404 331 R HA 0.157 4.477 4.340 -0.034 0.000 0.315 331 R C -0.770 175.598 176.300 0.114 0.000 1.032 331 R CA 0.563 56.662 56.100 -0.002 0.000 0.992 331 R CB 0.186 30.440 30.300 -0.077 0.000 0.959 331 R HN 0.686 nan 8.270 nan 0.000 0.428 332 T N 2.207 116.847 114.554 0.143 0.000 2.876 332 T HA 0.368 4.697 4.350 -0.034 0.000 0.289 332 T C -2.133 172.616 174.700 0.082 0.000 1.014 332 T CA -2.097 60.093 62.100 0.149 0.000 0.986 332 T CB 2.112 71.101 68.868 0.203 0.000 1.021 332 T HN 0.310 nan 8.240 nan 0.000 0.458 333 P HA -0.051 nan 4.420 nan 0.000 0.215 333 P C 1.502 178.807 177.300 0.008 0.000 1.153 333 P CA 1.078 64.194 63.100 0.027 0.000 0.853 333 P CB 0.137 31.852 31.700 0.025 0.000 0.788 334 K N -0.549 119.861 120.400 0.017 0.000 2.074 334 K HA -0.127 4.173 4.320 -0.034 0.000 0.209 334 K C 1.882 178.449 176.600 -0.056 0.000 1.048 334 K CA 1.482 57.759 56.287 -0.016 0.000 0.926 334 K CB -0.734 31.763 32.500 -0.005 0.000 0.713 334 K HN 0.010 nan 8.250 nan 0.000 0.444 335 V N 1.020 120.922 119.914 -0.019 0.000 2.488 335 V HA -0.179 3.920 4.120 -0.034 0.000 0.246 335 V C 2.054 178.061 176.094 -0.144 0.000 1.046 335 V CA 0.932 63.188 62.300 -0.074 0.000 1.053 335 V CB -0.246 31.619 31.823 0.070 0.000 0.679 335 V HN 0.242 nan 8.190 nan 0.000 0.458 336 L N 0.478 121.668 121.223 -0.055 0.000 1.994 336 L HA -0.164 4.156 4.340 -0.034 0.000 0.208 336 L C 2.449 179.276 176.870 -0.071 0.000 1.071 336 L CA 2.011 56.825 54.840 -0.042 0.000 0.745 336 L CB -0.793 41.260 42.059 -0.010 0.000 0.892 336 L HN 0.210 nan 8.230 nan 0.000 0.431 337 K N -0.573 119.786 120.400 -0.068 0.000 2.020 337 K HA -0.275 4.025 4.320 -0.034 0.000 0.212 337 K C 2.220 178.759 176.600 -0.103 0.000 1.050 337 K CA 1.870 58.119 56.287 -0.064 0.000 0.929 337 K CB -0.312 32.158 32.500 -0.051 0.000 0.714 337 K HN 0.095 nan 8.250 nan 0.000 0.443 338 K N 1.345 121.626 120.400 -0.198 0.000 2.103 338 K HA -0.163 4.136 4.320 -0.034 0.000 0.207 338 K C 2.119 178.517 176.600 -0.336 0.000 1.048 338 K CA 1.392 57.491 56.287 -0.314 0.000 0.930 338 K CB -0.701 31.499 32.500 -0.500 0.000 0.716 338 K HN 0.247 nan 8.250 nan 0.000 0.444 339 C N 0.679 119.733 119.300 -0.409 0.000 2.446 339 C HA -0.056 4.384 4.460 -0.034 0.000 0.277 339 C C 2.423 177.459 174.990 0.075 0.000 1.275 339 C CA 1.081 60.022 59.018 -0.128 0.000 1.727 339 C CB -0.792 26.947 27.740 -0.003 0.000 2.010 339 C HN 0.589 nan 8.230 nan 0.000 0.486 340 Q N 0.049 119.861 119.800 0.019 0.000 2.167 340 Q HA -0.234 4.086 4.340 -0.034 0.000 0.202 340 Q C 2.361 178.399 176.000 0.063 0.000 0.970 340 Q CA 1.934 57.762 55.803 0.042 0.000 0.855 340 Q CB -0.255 28.493 28.738 0.016 0.000 0.911 340 Q HN 0.873 nan 8.270 nan 0.000 0.438 341 Q N -0.206 119.644 119.800 0.083 0.000 2.230 341 Q HA -0.044 4.276 4.340 -0.034 0.000 0.202 341 Q C 1.905 178.020 176.000 0.192 0.000 0.963 341 Q CA 1.121 57.001 55.803 0.128 0.000 0.866 341 Q CB -0.162 28.661 28.738 0.142 0.000 0.931 341 Q HN 0.258 nan 8.270 nan 0.000 0.452 342 A N 1.570 124.583 122.820 0.321 0.000 1.898 342 A HA -0.187 4.113 4.320 -0.034 0.000 0.216 342 A C 1.882 179.518 177.584 0.086 0.000 1.181 342 A CA 1.416 53.647 52.037 0.323 0.000 0.620 342 A CB -0.426 18.970 19.000 0.660 0.000 0.819 342 A HN 0.528 nan 8.150 nan 0.000 0.442 343 E N -0.150 120.116 120.200 0.111 0.000 2.085 343 E HA -0.209 4.121 4.350 -0.034 0.000 0.194 343 E C 2.074 178.664 176.600 -0.017 0.000 0.994 343 E CA 1.468 57.898 56.400 0.050 0.000 0.801 343 E CB -0.134 29.601 29.700 0.058 0.000 0.743 343 E HN 0.580 nan 8.360 nan 0.000 0.453 344 K N 0.454 120.841 120.400 -0.022 0.000 2.026 344 K HA -0.118 4.182 4.320 -0.034 0.000 0.208 344 K C 2.184 178.714 176.600 -0.118 0.000 1.048 344 K CA 1.104 57.362 56.287 -0.048 0.000 0.929 344 K CB -0.118 32.369 32.500 -0.021 0.000 0.713 344 K HN 0.121 nan 8.250 nan 0.000 0.439 345 I N 0.938 121.375 120.570 -0.222 0.000 2.208 345 I HA -0.288 3.862 4.170 -0.034 0.000 0.245 345 I C 2.359 178.249 176.117 -0.379 0.000 1.097 345 I CA 0.763 61.822 61.300 -0.403 0.000 1.363 345 I CB -0.283 37.206 38.000 -0.851 0.000 1.051 345 I HN 0.140 nan 8.210 nan 0.000 0.413 346 L N 1.072 122.092 121.223 -0.339 0.000 2.042 346 L HA -0.232 4.088 4.340 -0.034 0.000 0.210 346 L C 2.433 179.254 176.870 -0.082 0.000 1.076 346 L CA 1.956 56.705 54.840 -0.152 0.000 0.749 346 L CB -0.652 41.384 42.059 -0.038 0.000 0.893 346 L HN 0.079 nan 8.230 nan 0.000 0.432 347 K N -0.472 119.884 120.400 -0.073 0.000 2.031 347 K HA -0.095 4.205 4.320 -0.034 0.000 0.205 347 K C 1.123 177.696 176.600 -0.045 0.000 1.049 347 K CA 1.482 57.743 56.287 -0.042 0.000 0.939 347 K CB 0.015 32.497 32.500 -0.030 0.000 0.717 347 K HN 0.445 nan 8.250 nan 0.000 0.438 348 E N 0.602 120.765 120.200 -0.062 0.000 2.311 348 E HA 0.020 4.350 4.350 -0.034 0.000 0.198 348 E C -0.594 175.976 176.600 -0.049 0.000 1.115 348 E CA 0.028 56.399 56.400 -0.049 0.000 1.140 348 E CB 0.562 30.234 29.700 -0.046 0.000 1.204 348 E HN 0.164 nan 8.360 nan 0.000 0.446 349 Q N 0.000 119.771 119.800 -0.049 0.000 2.315 349 Q HA 0.000 4.320 4.340 -0.034 0.000 0.214 349 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 349 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 349 Q HN 0.000 nan 8.270 nan 0.000 0.481