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 1gml_1_C DATA FIRST_RESID 211 DATA SEQUENCE DSCVLRGVMI NKDVTHPRMR RYIKNPRIVL LDSSLEYKXX XXXXXXXXXX DATA SEQUENCE XXDFTRILQM EEEYIHQLCE DIIQLKPDVV ITEKGISDLA QHYLMRANVT DATA SEQUENCE AIRRVRKTDN NRIARACGAR IVSRPEELRE DDVGTGAGLL EIKKIGDEYF DATA SEQUENCE TFITDcKDPK AcTILLRG 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 211 D HA 0.000 nan 4.640 nan 0.000 0.175 211 D C 0.000 176.298 176.300 -0.003 0.000 2.045 211 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 211 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 212 S N -0.772 114.926 115.700 -0.003 0.000 2.540 212 S HA 0.312 4.783 4.470 0.001 0.000 0.218 212 S C 0.596 175.194 174.600 -0.003 0.000 0.977 212 S CA 0.397 58.596 58.200 -0.003 0.000 0.918 212 S CB -0.576 62.623 63.200 -0.003 0.000 0.806 212 S HN 0.726 nan 8.310 nan 0.000 0.496 213 C N 1.375 120.672 119.300 -0.005 0.000 2.536 213 C HA 0.770 5.231 4.460 0.001 0.000 0.396 213 C C 0.239 175.226 174.990 -0.006 0.000 1.279 213 C CA -0.503 58.511 59.018 -0.006 0.000 2.148 213 C CB 0.347 28.081 27.740 -0.009 0.000 2.584 213 C HN 0.353 nan 8.230 nan 0.000 0.579 214 V N 4.715 124.626 119.914 -0.005 0.000 3.077 214 V HA 0.757 4.878 4.120 0.001 0.000 0.299 214 V C -1.753 174.339 176.094 -0.003 0.000 1.276 214 V CA -0.497 61.802 62.300 -0.003 0.000 0.993 214 V CB 2.108 33.931 31.823 0.001 0.000 1.076 214 V HN 0.735 nan 8.190 nan 0.000 0.434 215 L N 5.935 127.158 121.223 0.001 0.000 2.436 215 L HA 0.771 5.112 4.340 0.001 0.000 0.268 215 L C -0.638 176.244 176.870 0.021 0.000 0.974 215 L CA -0.094 54.748 54.840 0.005 0.000 0.826 215 L CB 1.969 44.023 42.059 -0.008 0.000 1.291 215 L HN 0.752 nan 8.230 nan 0.000 0.406 216 R N 3.135 123.651 120.500 0.026 0.000 2.670 216 R HA 0.946 5.286 4.340 0.001 0.000 0.289 216 R C -0.636 175.696 176.300 0.053 0.000 0.965 216 R CA -0.571 55.550 56.100 0.036 0.000 0.899 216 R CB 2.156 32.470 30.300 0.024 0.000 1.173 216 R HN 0.951 nan 8.270 nan 0.000 0.456 217 G N 0.312 109.150 108.800 0.065 0.000 2.341 217 G HA2 0.174 4.134 3.960 0.001 0.000 0.293 217 G HA3 0.174 4.134 3.960 0.001 0.000 0.293 217 G C -1.875 173.074 174.900 0.083 0.000 1.298 217 G CA -0.843 44.306 45.100 0.081 0.000 0.868 217 G HN 0.346 nan 8.290 nan 0.000 0.540 218 V N 1.048 121.007 119.914 0.075 0.000 2.483 218 V HA 0.764 4.884 4.120 0.001 0.000 0.295 218 V C 0.292 176.377 176.094 -0.015 0.000 1.035 218 V CA -0.491 61.828 62.300 0.032 0.000 0.896 218 V CB 1.635 33.465 31.823 0.011 0.000 0.986 218 V HN 0.837 nan 8.190 nan 0.000 0.447 219 M N 7.186 126.734 119.600 -0.087 0.000 2.190 219 M HA 0.687 5.167 4.480 0.001 0.000 0.312 219 M C -1.253 174.953 176.300 -0.157 0.000 0.990 219 M CA -0.553 54.562 55.300 -0.308 0.000 0.927 219 M CB 1.343 33.716 32.600 -0.379 0.000 1.571 219 M HN 0.792 nan 8.290 nan 0.000 0.427 220 I N 1.329 121.807 120.570 -0.153 0.000 2.785 220 I HA 0.486 4.656 4.170 0.001 0.000 0.302 220 I C -0.939 175.133 176.117 -0.075 0.000 1.069 220 I CA -0.803 60.462 61.300 -0.058 0.000 1.045 220 I CB 2.255 40.218 38.000 -0.061 0.000 1.236 220 I HN 0.795 nan 8.210 nan 0.000 0.429 221 N N 4.599 123.232 118.700 -0.112 0.000 2.968 221 N HA 0.193 4.934 4.740 0.001 0.000 0.271 221 N C -1.092 174.252 175.510 -0.277 0.000 1.174 221 N CA -0.238 52.586 53.050 -0.377 0.000 1.096 221 N CB 0.302 38.641 38.487 -0.247 0.000 1.403 221 N HN 0.422 nan 8.380 nan 0.000 0.522 222 K N 1.248 121.504 120.400 -0.241 0.000 2.555 222 K HA 0.292 4.613 4.320 0.001 0.000 0.279 222 K C -1.498 175.049 176.600 -0.089 0.000 0.986 222 K CA -0.665 55.542 56.287 -0.134 0.000 0.880 222 K CB 1.975 34.423 32.500 -0.086 0.000 1.474 222 K HN 0.356 nan 8.250 nan 0.000 0.433 223 D N -0.106 120.246 120.400 -0.080 0.000 2.531 223 D HA 0.398 5.038 4.640 0.001 0.000 0.244 223 D C -0.723 175.515 176.300 -0.102 0.000 1.090 223 D CA -0.569 53.361 54.000 -0.116 0.000 0.989 223 D CB 1.726 42.399 40.800 -0.211 0.000 1.433 223 D HN 0.238 nan 8.370 nan 0.000 0.492 224 V N -0.111 119.730 119.914 -0.121 0.000 2.999 224 V HA 0.246 4.367 4.120 0.001 0.000 0.307 224 V C 1.555 177.621 176.094 -0.047 0.000 1.084 224 V CA 0.592 62.852 62.300 -0.065 0.000 1.155 224 V CB 0.364 32.153 31.823 -0.057 0.000 0.975 224 V HN 0.784 nan 8.190 nan 0.000 0.490 225 T N -0.881 113.670 114.554 -0.005 0.000 2.951 225 T HA -0.085 4.266 4.350 0.001 0.000 0.268 225 T C 0.747 175.473 174.700 0.043 0.000 1.073 225 T CA 1.391 63.496 62.100 0.008 0.000 1.134 225 T CB -0.390 68.492 68.868 0.023 0.000 0.884 225 T HN 0.965 nan 8.240 nan 0.000 0.479 226 H N 1.784 120.828 119.070 -0.044 0.000 2.609 226 H HA 0.369 4.926 4.556 0.001 0.000 0.344 226 H C -2.193 173.107 175.328 -0.047 0.000 1.040 226 H CA -2.696 53.331 56.048 -0.035 0.000 1.216 226 H CB 2.491 32.244 29.762 -0.015 0.000 1.529 226 H HN -0.142 nan 8.280 nan 0.000 0.519 227 P HA -0.162 nan 4.420 nan 0.000 0.218 227 P C 1.105 178.437 177.300 0.052 0.000 1.146 227 P CA 0.890 64.074 63.100 0.140 0.000 0.813 227 P CB 0.505 32.280 31.700 0.125 0.000 0.778 228 R N -1.065 119.402 120.500 -0.055 0.000 2.307 228 R HA 0.174 4.514 4.340 0.001 0.000 0.199 228 R C 1.326 177.533 176.300 -0.155 0.000 1.000 228 R CA 0.234 56.225 56.100 -0.181 0.000 1.023 228 R CB -0.517 29.557 30.300 -0.377 0.000 0.908 228 R HN 0.381 nan 8.270 nan 0.000 0.473 229 M N 0.953 120.478 119.600 -0.125 0.000 2.243 229 M HA 0.133 4.613 4.480 0.001 0.000 0.341 229 M C 0.379 176.659 176.300 -0.033 0.000 1.130 229 M CA 0.232 55.486 55.300 -0.077 0.000 1.162 229 M CB 0.732 33.304 32.600 -0.047 0.000 1.497 229 M HN -0.248 nan 8.290 nan 0.000 0.456 230 R N 1.575 122.066 120.500 -0.015 0.000 2.489 230 R HA 0.081 4.421 4.340 0.001 0.000 0.287 230 R C 0.543 176.866 176.300 0.038 0.000 1.053 230 R CA 0.267 56.380 56.100 0.022 0.000 1.036 230 R CB 0.522 30.842 30.300 0.032 0.000 0.966 230 R HN 0.631 nan 8.270 nan 0.000 0.432 231 R N 1.684 122.230 120.500 0.077 0.000 2.362 231 R HA 0.056 4.397 4.340 0.001 0.000 0.227 231 R C -0.573 175.830 176.300 0.172 0.000 0.905 231 R CA 0.117 56.278 56.100 0.101 0.000 1.067 231 R CB 0.545 30.911 30.300 0.111 0.000 1.078 231 R HN 0.481 nan 8.270 nan 0.000 0.516 232 Y N 0.723 121.047 120.300 0.039 0.000 2.331 232 Y HA 0.447 4.998 4.550 0.001 0.000 0.326 232 Y C -1.351 174.565 175.900 0.027 0.000 1.020 232 Y CA -1.000 57.125 58.100 0.041 0.000 1.136 232 Y CB 1.026 39.509 38.460 0.038 0.000 1.157 232 Y HN -0.160 nan 8.280 nan 0.000 0.444 233 I N 5.884 126.349 120.570 -0.174 0.000 2.500 233 I HA 0.463 4.634 4.170 0.001 0.000 0.286 233 I C -0.535 175.488 176.117 -0.156 0.000 1.063 233 I CA -0.965 60.293 61.300 -0.071 0.000 1.062 233 I CB 1.521 39.499 38.000 -0.035 0.000 1.223 233 I HN 0.624 nan 8.210 nan 0.000 0.435 234 K N 3.968 124.337 120.400 -0.051 0.000 2.174 234 K HA 0.361 4.682 4.320 0.001 0.000 0.275 234 K C 0.575 177.161 176.600 -0.024 0.000 1.015 234 K CA -0.469 55.791 56.287 -0.044 0.000 0.933 234 K CB 0.183 32.709 32.500 0.044 0.000 1.025 234 K HN 0.762 nan 8.250 nan 0.000 0.463 235 N N 1.247 119.929 118.700 -0.029 0.000 2.686 235 N HA -0.110 4.631 4.740 0.001 0.000 0.261 235 N C -2.234 173.266 175.510 -0.017 0.000 1.001 235 N CA 0.929 53.969 53.050 -0.017 0.000 0.764 235 N CB -1.222 37.262 38.487 -0.005 0.000 0.898 235 N HN 0.745 nan 8.380 nan 0.000 0.544 236 P HA 0.108 nan 4.420 nan 0.000 0.275 236 P C -0.172 177.119 177.300 -0.016 0.000 1.227 236 P CA 0.131 63.218 63.100 -0.022 0.000 0.781 236 P CB 0.815 32.497 31.700 -0.031 0.000 0.906 237 R N 3.074 123.566 120.500 -0.013 0.000 2.196 237 R HA 0.464 4.805 4.340 0.001 0.000 0.340 237 R C -0.004 176.288 176.300 -0.013 0.000 1.043 237 R CA -0.523 55.569 56.100 -0.012 0.000 0.883 237 R CB 0.317 30.610 30.300 -0.012 0.000 1.078 237 R HN 0.519 nan 8.270 nan 0.000 0.462 238 I N 3.559 124.122 120.570 -0.012 0.000 2.354 238 I HA 0.269 4.439 4.170 0.001 0.000 0.292 238 I C -0.285 175.825 176.117 -0.011 0.000 0.989 238 I CA -0.948 60.345 61.300 -0.012 0.000 1.188 238 I CB 1.873 39.867 38.000 -0.010 0.000 1.342 238 I HN 0.190 nan 8.210 nan 0.000 0.457 239 V N 7.367 127.273 119.914 -0.012 0.000 2.417 239 V HA 0.380 4.501 4.120 0.001 0.000 0.291 239 V C -0.342 175.745 176.094 -0.011 0.000 1.024 239 V CA -0.605 61.687 62.300 -0.013 0.000 0.861 239 V CB 1.894 33.707 31.823 -0.017 0.000 0.985 239 V HN 0.348 nan 8.190 nan 0.000 0.436 240 L N 6.584 127.801 121.223 -0.010 0.000 2.313 240 L HA 0.647 4.988 4.340 0.001 0.000 0.283 240 L C -0.301 176.564 176.870 -0.008 0.000 1.013 240 L CA -0.002 54.833 54.840 -0.009 0.000 0.816 240 L CB 1.396 43.451 42.059 -0.007 0.000 1.236 240 L HN 0.457 nan 8.230 nan 0.000 0.419 241 L N 2.474 123.693 121.223 -0.007 0.000 2.333 241 L HA 0.545 4.886 4.340 0.001 0.000 0.263 241 L C -0.296 176.572 176.870 -0.003 0.000 1.014 241 L CA -0.695 54.141 54.840 -0.005 0.000 0.820 241 L CB 2.329 44.385 42.059 -0.006 0.000 1.352 241 L HN 0.572 nan 8.230 nan 0.000 0.421 242 D N -1.581 118.818 120.400 -0.002 0.000 2.535 242 D HA 0.085 4.725 4.640 0.001 0.000 0.229 242 D C 0.079 176.380 176.300 0.002 0.000 1.238 242 D CA -0.146 53.854 54.000 -0.000 0.000 0.824 242 D CB 0.446 41.245 40.800 -0.001 0.000 1.045 242 D HN 0.378 nan 8.370 nan 0.000 0.500 243 S N -1.341 114.362 115.700 0.005 0.000 2.689 243 S HA 0.646 5.117 4.470 0.001 0.000 0.306 243 S C -0.083 174.527 174.600 0.017 0.000 1.104 243 S CA -0.811 57.396 58.200 0.011 0.000 0.973 243 S CB 1.757 64.965 63.200 0.013 0.000 1.121 243 S HN 0.027 nan 8.310 nan 0.000 0.523 244 S N -0.056 115.660 115.700 0.027 0.000 2.565 244 S HA 0.444 4.915 4.470 0.001 0.000 0.274 244 S C -0.118 174.517 174.600 0.058 0.000 1.309 244 S CA -0.818 57.405 58.200 0.039 0.000 1.043 244 S CB -0.367 62.857 63.200 0.040 0.000 0.939 244 S HN 0.642 nan 8.310 nan 0.000 0.504 245 L N 3.977 125.236 121.223 0.060 0.000 3.141 245 L HA 0.446 4.787 4.340 0.001 0.000 0.263 245 L C 0.033 176.971 176.870 0.113 0.000 1.312 245 L CA -0.059 54.822 54.840 0.070 0.000 1.012 245 L CB -0.116 41.971 42.059 0.046 0.000 1.408 245 L HN 0.672 nan 8.230 nan 0.000 0.559 246 E N -0.830 119.458 120.200 0.146 0.000 2.392 246 E HA 0.249 4.599 4.350 0.001 0.000 0.269 246 E C -1.372 175.385 176.600 0.261 0.000 0.924 246 E CA -1.097 55.410 56.400 0.177 0.000 0.784 246 E CB 2.348 32.116 29.700 0.114 0.000 1.292 246 E HN -0.049 nan 8.360 nan 0.000 0.447 247 Y N 1.600 121.998 120.300 0.163 0.000 2.721 247 Y HA 0.215 4.766 4.550 0.001 0.000 0.329 247 Y C -0.070 175.819 175.900 -0.019 0.000 1.211 247 Y CA 0.767 58.934 58.100 0.111 0.000 1.512 247 Y CB -0.354 38.136 38.460 0.050 0.000 1.249 247 Y HN 0.591 nan 8.280 nan 0.000 0.549 264 F N 1.072 121.011 119.950 -0.018 0.000 2.063 264 F HA -0.221 4.306 4.527 0.001 0.000 0.298 264 F C 2.786 178.568 175.800 -0.029 0.000 1.109 264 F CA 2.081 60.067 58.000 -0.023 0.000 1.212 264 F CB -1.148 37.841 39.000 -0.019 0.000 0.973 264 F HN 0.560 nan 8.300 nan 0.000 0.480 265 T N -1.943 112.691 114.554 0.133 0.000 2.867 265 T HA -0.061 4.290 4.350 0.001 0.000 0.268 265 T C 2.188 176.896 174.700 0.012 0.000 1.057 265 T CA 1.434 63.572 62.100 0.063 0.000 1.136 265 T CB -0.936 67.962 68.868 0.050 0.000 0.874 265 T HN 0.337 nan 8.240 nan 0.000 0.466 266 R N 1.681 122.173 120.500 -0.014 0.000 2.061 266 R HA 0.255 4.596 4.340 0.001 0.000 0.230 266 R C 2.543 178.813 176.300 -0.050 0.000 1.140 266 R CA 1.601 57.680 56.100 -0.035 0.000 0.940 266 R CB -1.631 28.638 30.300 -0.052 0.000 0.839 266 R HN 0.620 nan 8.270 nan 0.000 0.429 267 I N 0.578 121.105 120.570 -0.073 0.000 2.248 267 I HA -0.282 3.889 4.170 0.001 0.000 0.248 267 I C 2.678 178.727 176.117 -0.112 0.000 1.107 267 I CA 1.488 62.732 61.300 -0.094 0.000 1.373 267 I CB -0.263 37.679 38.000 -0.097 0.000 1.055 267 I HN 0.289 nan 8.210 nan 0.000 0.418 268 L N 0.619 121.807 121.223 -0.058 0.000 2.056 268 L HA -0.246 4.094 4.340 0.001 0.000 0.207 268 L C 2.857 179.686 176.870 -0.069 0.000 1.078 268 L CA 1.535 56.338 54.840 -0.062 0.000 0.749 268 L CB -0.312 41.742 42.059 -0.007 0.000 0.901 268 L HN 0.393 nan 8.230 nan 0.000 0.433 269 Q N -0.148 119.628 119.800 -0.040 0.000 2.230 269 Q HA -0.256 4.085 4.340 0.001 0.000 0.202 269 Q C 2.127 178.115 176.000 -0.020 0.000 0.963 269 Q CA 1.646 57.437 55.803 -0.020 0.000 0.866 269 Q CB -0.482 28.250 28.738 -0.009 0.000 0.931 269 Q HN 0.645 nan 8.270 nan 0.000 0.452 270 M N 0.383 119.953 119.600 -0.050 0.000 2.200 270 M HA -0.021 4.459 4.480 0.001 0.000 0.265 270 M C 1.433 177.703 176.300 -0.050 0.000 1.066 270 M CA 1.773 57.057 55.300 -0.027 0.000 1.127 270 M CB 0.039 32.617 32.600 -0.038 0.000 1.379 270 M HN 0.071 nan 8.290 nan 0.000 0.420 271 E N 0.898 120.942 120.200 -0.259 0.000 2.106 271 E HA -0.168 4.183 4.350 0.001 0.000 0.192 271 E C 1.987 178.599 176.600 0.020 0.000 0.984 271 E CA 1.643 57.766 56.400 -0.460 0.000 0.806 271 E CB -0.228 29.011 29.700 -0.770 0.000 0.750 271 E HN 0.727 nan 8.360 nan 0.000 0.458 272 E N 1.110 121.327 120.200 0.029 0.000 2.072 272 E HA -0.184 4.167 4.350 0.001 0.000 0.191 272 E C 1.992 178.712 176.600 0.199 0.000 0.985 272 E CA 0.906 57.381 56.400 0.125 0.000 0.801 272 E CB -0.063 29.683 29.700 0.077 0.000 0.750 272 E HN 0.316 nan 8.360 nan 0.000 0.452 273 E N 0.317 120.608 120.200 0.152 0.000 2.110 273 E HA -0.215 4.136 4.350 0.001 0.000 0.193 273 E C 1.912 178.650 176.600 0.229 0.000 0.988 273 E CA 0.977 57.473 56.400 0.160 0.000 0.804 273 E CB -0.224 29.539 29.700 0.105 0.000 0.745 273 E HN 0.294 nan 8.360 nan 0.000 0.458 274 Y N 1.716 122.105 120.300 0.148 0.000 2.097 274 Y HA -0.251 4.300 4.550 0.001 0.000 0.282 274 Y C 2.062 178.069 175.900 0.178 0.000 1.152 274 Y CA 1.405 59.614 58.100 0.183 0.000 1.136 274 Y CB -0.131 38.512 38.460 0.306 0.000 0.975 274 Y HN -0.052 nan 8.280 nan 0.000 0.498 275 I N 0.222 120.917 120.570 0.207 0.000 2.226 275 I HA -0.318 3.852 4.170 0.001 0.000 0.245 275 I C 2.407 178.566 176.117 0.070 0.000 1.100 275 I CA 2.129 63.496 61.300 0.112 0.000 1.374 275 I CB -1.605 36.562 38.000 0.279 0.000 1.057 275 I HN 0.416 nan 8.210 nan 0.000 0.413 276 H N 1.145 120.248 119.070 0.055 0.000 2.289 276 H HA -0.264 4.293 4.556 0.001 0.000 0.296 276 H C 2.272 177.470 175.328 -0.218 0.000 1.091 276 H CA 2.500 58.451 56.048 -0.162 0.000 1.274 276 H CB -0.025 29.657 29.762 -0.134 0.000 1.364 276 H HN 0.155 nan 8.280 nan 0.000 0.490 277 Q N 0.324 120.045 119.800 -0.131 0.000 2.119 277 Q HA -0.064 4.277 4.340 0.001 0.000 0.201 277 Q C 2.468 178.322 176.000 -0.244 0.000 0.972 277 Q CA 1.467 57.163 55.803 -0.179 0.000 0.847 277 Q CB -0.497 28.205 28.738 -0.059 0.000 0.903 277 Q HN 0.633 nan 8.270 nan 0.000 0.433 278 L N -0.877 120.169 121.223 -0.295 0.000 2.042 278 L HA -0.269 4.072 4.340 0.001 0.000 0.210 278 L C 2.312 179.066 176.870 -0.193 0.000 1.076 278 L CA 1.293 55.971 54.840 -0.270 0.000 0.749 278 L CB -0.358 41.508 42.059 -0.322 0.000 0.893 278 L HN 0.382 nan 8.230 nan 0.000 0.432 279 C N -0.892 118.284 119.300 -0.206 0.000 2.457 279 C HA -0.112 4.349 4.460 0.001 0.000 0.278 279 C C 2.646 177.490 174.990 -0.243 0.000 1.309 279 C CA 0.393 59.302 59.018 -0.181 0.000 1.735 279 C CB -0.486 27.168 27.740 -0.144 0.000 1.992 279 C HN 0.490 nan 8.230 nan 0.000 0.493 280 E N 1.582 121.562 120.200 -0.367 0.000 2.118 280 E HA -0.173 4.177 4.350 0.001 0.000 0.195 280 E C 1.655 178.146 176.600 -0.181 0.000 0.992 280 E CA 1.486 57.694 56.400 -0.320 0.000 0.804 280 E CB -0.466 29.012 29.700 -0.371 0.000 0.741 280 E HN 0.522 nan 8.360 nan 0.000 0.458 281 D N -0.547 119.760 120.400 -0.155 0.000 2.178 281 D HA -0.095 4.546 4.640 0.001 0.000 0.202 281 D C 2.038 178.287 176.300 -0.085 0.000 0.974 281 D CA 0.825 54.763 54.000 -0.103 0.000 0.841 281 D CB -0.003 40.742 40.800 -0.093 0.000 0.953 281 D HN 0.311 nan 8.370 nan 0.000 0.478 282 I N 0.636 121.152 120.570 -0.091 0.000 2.277 282 I HA -0.170 4.000 4.170 0.001 0.000 0.243 282 I C 2.370 178.449 176.117 -0.063 0.000 1.094 282 I CA 0.560 61.820 61.300 -0.066 0.000 1.393 282 I CB -0.060 37.905 38.000 -0.058 0.000 1.078 282 I HN -0.103 nan 8.210 nan 0.000 0.417 283 I N 0.457 120.979 120.570 -0.080 0.000 2.423 283 I HA -0.312 3.858 4.170 0.001 0.000 0.254 283 I C 2.423 178.503 176.117 -0.062 0.000 1.151 283 I CA 1.307 62.564 61.300 -0.072 0.000 1.421 283 I CB -0.400 37.543 38.000 -0.095 0.000 1.079 283 I HN 0.318 nan 8.210 nan 0.000 0.431 284 Q N 0.376 120.137 119.800 -0.066 0.000 2.234 284 Q HA -0.134 4.207 4.340 0.001 0.000 0.206 284 Q C 2.011 177.988 176.000 -0.038 0.000 0.980 284 Q CA 1.116 56.888 55.803 -0.051 0.000 0.869 284 Q CB -0.006 28.701 28.738 -0.051 0.000 0.912 284 Q HN 0.560 nan 8.270 nan 0.000 0.436 285 L N 0.129 121.329 121.223 -0.038 0.000 2.591 285 L HA 0.041 4.382 4.340 0.001 0.000 0.228 285 L C -0.054 176.801 176.870 -0.025 0.000 1.133 285 L CA 0.027 54.849 54.840 -0.029 0.000 0.880 285 L CB 0.067 42.109 42.059 -0.028 0.000 1.033 285 L HN 0.084 nan 8.230 nan 0.000 0.450 286 K N 0.145 120.528 120.400 -0.028 0.000 3.451 286 K HA -0.171 4.150 4.320 0.001 0.000 0.273 286 K C -2.274 174.314 176.600 -0.020 0.000 0.944 286 K CA -0.126 56.146 56.287 -0.024 0.000 0.734 286 K CB -1.197 31.291 32.500 -0.019 0.000 1.437 286 K HN 0.278 nan 8.250 nan 0.000 0.454 287 P HA 0.127 nan 4.420 nan 0.000 0.278 287 P C -0.277 177.013 177.300 -0.017 0.000 1.258 287 P CA -0.294 62.795 63.100 -0.019 0.000 0.811 287 P CB 0.982 32.670 31.700 -0.020 0.000 1.063 288 D N -0.606 119.786 120.400 -0.015 0.000 2.324 288 D HA 0.103 4.744 4.640 0.001 0.000 0.212 288 D C 0.150 176.442 176.300 -0.013 0.000 0.984 288 D CA 0.960 54.952 54.000 -0.013 0.000 0.885 288 D CB 0.680 41.473 40.800 -0.011 0.000 0.996 288 D HN 0.089 nan 8.370 nan 0.000 0.505 289 V N 1.362 121.268 119.914 -0.014 0.000 2.760 289 V HA 0.345 4.465 4.120 0.001 0.000 0.309 289 V C -0.359 175.728 176.094 -0.012 0.000 1.077 289 V CA -0.793 61.500 62.300 -0.012 0.000 0.910 289 V CB 2.925 34.741 31.823 -0.012 0.000 1.008 289 V HN -0.274 nan 8.190 nan 0.000 0.424 290 V N 5.899 125.807 119.914 -0.010 0.000 2.407 290 V HA 0.557 4.678 4.120 0.001 0.000 0.291 290 V C -0.472 175.617 176.094 -0.007 0.000 1.018 290 V CA -0.296 61.998 62.300 -0.010 0.000 0.842 290 V CB 1.710 33.527 31.823 -0.009 0.000 0.996 290 V HN 0.702 nan 8.190 nan 0.000 0.426 291 I N 3.891 124.456 120.570 -0.008 0.000 2.406 291 I HA 0.570 4.741 4.170 0.001 0.000 0.290 291 I C -0.040 176.073 176.117 -0.006 0.000 0.999 291 I CA -0.164 61.131 61.300 -0.008 0.000 1.124 291 I CB 2.280 40.274 38.000 -0.010 0.000 1.289 291 I HN 0.596 nan 8.210 nan 0.000 0.441 292 T N 3.029 117.580 114.554 -0.005 0.000 2.907 292 T HA 0.305 4.656 4.350 0.001 0.000 0.292 292 T C 0.583 175.281 174.700 -0.003 0.000 1.043 292 T CA -0.406 61.693 62.100 -0.002 0.000 1.003 292 T CB 1.678 70.547 68.868 0.002 0.000 1.084 292 T HN 0.690 nan 8.240 nan 0.000 0.483 293 E N 0.907 121.106 120.200 -0.002 0.000 2.358 293 E HA 0.056 4.406 4.350 0.001 0.000 0.195 293 E C 0.795 177.394 176.600 -0.001 0.000 1.010 293 E CA 0.542 56.940 56.400 -0.003 0.000 0.856 293 E CB 0.308 30.006 29.700 -0.003 0.000 0.795 293 E HN 0.287 nan 8.360 nan 0.000 0.504 294 K N -0.087 120.315 120.400 0.003 0.000 2.651 294 K HA 0.377 4.698 4.320 0.001 0.000 0.283 294 K C 0.554 177.160 176.600 0.009 0.000 1.018 294 K CA -0.458 55.833 56.287 0.007 0.000 1.127 294 K CB -0.160 32.347 32.500 0.011 0.000 1.501 294 K HN 0.005 nan 8.250 nan 0.000 0.608 295 G N 0.114 108.924 108.800 0.016 0.000 2.502 295 G HA2 0.630 4.590 3.960 0.001 0.000 0.305 295 G HA3 0.630 4.590 3.960 0.001 0.000 0.305 295 G C -0.629 174.289 174.900 0.030 0.000 1.190 295 G CA -0.628 44.483 45.100 0.020 0.000 0.933 295 G HN 0.321 nan 8.290 nan 0.000 0.503 296 I N 1.018 121.607 120.570 0.031 0.000 2.500 296 I HA 0.198 4.369 4.170 0.001 0.000 0.286 296 I C 0.435 176.580 176.117 0.046 0.000 1.063 296 I CA -0.679 60.646 61.300 0.042 0.000 1.062 296 I CB 2.123 40.144 38.000 0.035 0.000 1.223 296 I HN 0.600 nan 8.210 nan 0.000 0.435 297 S N 2.896 118.636 115.700 0.065 0.000 2.584 297 S HA 0.110 4.581 4.470 0.001 0.000 0.270 297 S C 0.730 175.360 174.600 0.050 0.000 1.346 297 S CA -0.455 57.783 58.200 0.063 0.000 1.018 297 S CB 1.051 64.306 63.200 0.092 0.000 0.899 297 S HN 0.570 nan 8.310 nan 0.000 0.542 298 D N 0.358 120.774 120.400 0.027 0.000 2.221 298 D HA -0.094 4.547 4.640 0.001 0.000 0.204 298 D C 1.598 177.912 176.300 0.023 0.000 0.982 298 D CA 0.813 54.820 54.000 0.012 0.000 0.857 298 D CB -0.284 40.504 40.800 -0.020 0.000 0.934 298 D HN 0.473 nan 8.370 nan 0.000 0.475 299 L N 0.746 121.978 121.223 0.016 0.000 2.095 299 L HA 0.056 4.396 4.340 0.001 0.000 0.204 299 L C 2.161 179.039 176.870 0.013 0.000 1.080 299 L CA 1.396 56.217 54.840 -0.032 0.000 0.759 299 L CB -0.673 41.381 42.059 -0.008 0.000 0.914 299 L HN -0.060 nan 8.230 nan 0.000 0.439 300 A N -1.107 121.778 122.820 0.107 0.000 1.902 300 A HA -0.248 4.073 4.320 0.001 0.000 0.217 300 A C 2.202 179.862 177.584 0.126 0.000 1.181 300 A CA 1.752 53.885 52.037 0.161 0.000 0.623 300 A CB -0.584 18.488 19.000 0.120 0.000 0.818 300 A HN 0.628 nan 8.150 nan 0.000 0.443 301 Q N -1.650 118.208 119.800 0.097 0.000 2.135 301 Q HA -0.258 4.083 4.340 0.001 0.000 0.204 301 Q C 2.064 178.133 176.000 0.114 0.000 0.981 301 Q CA 1.879 57.744 55.803 0.103 0.000 0.856 301 Q CB -0.291 28.511 28.738 0.108 0.000 0.902 301 Q HN 0.924 nan 8.270 nan 0.000 0.425 302 H N -0.577 118.499 119.070 0.010 0.000 2.326 302 H HA -0.163 4.394 4.556 0.001 0.000 0.301 302 H C 1.430 176.753 175.328 -0.009 0.000 1.081 302 H CA 1.776 57.805 56.048 -0.033 0.000 1.334 302 H CB -0.102 29.559 29.762 -0.168 0.000 1.385 302 H HN 0.224 nan 8.280 nan 0.000 0.504 303 Y N 0.224 120.520 120.300 -0.006 0.000 2.181 303 Y HA -0.147 4.403 4.550 0.001 0.000 0.288 303 Y C 2.625 178.464 175.900 -0.102 0.000 1.146 303 Y CA 1.222 59.286 58.100 -0.060 0.000 1.164 303 Y CB -0.704 37.758 38.460 0.004 0.000 0.982 303 Y HN 0.189 nan 8.280 nan 0.000 0.515 304 L N -1.098 120.184 121.223 0.098 0.000 2.083 304 L HA -0.258 4.082 4.340 0.001 0.000 0.209 304 L C 2.627 179.478 176.870 -0.032 0.000 1.083 304 L CA 1.144 55.998 54.840 0.024 0.000 0.752 304 L CB -0.518 41.557 42.059 0.026 0.000 0.899 304 L HN 0.275 nan 8.230 nan 0.000 0.433 305 M N 0.102 119.659 119.600 -0.072 0.000 2.117 305 M HA -0.213 4.268 4.480 0.001 0.000 0.262 305 M C 2.388 178.595 176.300 -0.156 0.000 1.065 305 M CA 1.852 57.068 55.300 -0.140 0.000 1.114 305 M CB -0.586 31.898 32.600 -0.194 0.000 1.361 305 M HN 0.176 nan 8.290 nan 0.000 0.408 306 R N -0.388 119.996 120.500 -0.193 0.000 2.120 306 R HA -0.052 4.289 4.340 0.001 0.000 0.234 306 R C 1.700 177.964 176.300 -0.060 0.000 1.123 306 R CA 1.299 57.318 56.100 -0.135 0.000 0.975 306 R CB -0.350 29.883 30.300 -0.111 0.000 0.866 306 R HN 0.462 nan 8.270 nan 0.000 0.446 307 A N 0.973 123.766 122.820 -0.045 0.000 2.302 307 A HA 0.016 4.337 4.320 0.001 0.000 0.219 307 A C 0.347 177.910 177.584 -0.035 0.000 1.243 307 A CA -0.085 51.933 52.037 -0.033 0.000 0.856 307 A CB -0.209 18.773 19.000 -0.030 0.000 0.893 307 A HN 0.443 nan 8.150 nan 0.000 0.491 308 N N -1.268 117.404 118.700 -0.046 0.000 2.735 308 N HA -0.145 4.595 4.740 0.001 0.000 0.248 308 N C -0.829 174.661 175.510 -0.034 0.000 1.083 308 N CA 0.992 54.017 53.050 -0.042 0.000 0.703 308 N CB -1.708 36.762 38.487 -0.029 0.000 1.005 308 N HN 0.202 nan 8.380 nan 0.000 0.550 309 V N 0.763 120.655 119.914 -0.036 0.000 2.398 309 V HA 0.381 4.501 4.120 0.001 0.000 0.286 309 V C 0.824 176.903 176.094 -0.025 0.000 1.026 309 V CA -0.564 61.720 62.300 -0.026 0.000 0.868 309 V CB 1.728 33.538 31.823 -0.021 0.000 0.982 309 V HN 0.219 nan 8.190 nan 0.000 0.443 310 T N 4.817 119.359 114.554 -0.019 0.000 2.832 310 T HA 0.583 4.934 4.350 0.001 0.000 0.296 310 T C 0.191 174.886 174.700 -0.008 0.000 0.968 310 T CA 0.032 62.123 62.100 -0.015 0.000 1.107 310 T CB 1.053 69.915 68.868 -0.011 0.000 0.916 310 T HN 0.944 nan 8.240 nan 0.000 0.517 311 A N 3.902 126.721 122.820 -0.002 0.000 2.365 311 A HA 0.843 5.164 4.320 0.001 0.000 0.318 311 A C -0.721 176.862 177.584 -0.002 0.000 1.091 311 A CA -0.755 51.284 52.037 0.003 0.000 0.763 311 A CB 0.885 19.894 19.000 0.015 0.000 1.248 311 A HN 0.832 nan 8.150 nan 0.000 0.442 312 I N 2.529 123.095 120.570 -0.006 0.000 2.499 312 I HA 0.462 4.632 4.170 0.001 0.000 0.288 312 I C 0.138 176.249 176.117 -0.010 0.000 1.048 312 I CA -0.675 60.617 61.300 -0.013 0.000 1.062 312 I CB 1.996 39.985 38.000 -0.019 0.000 1.238 312 I HN 0.933 nan 8.210 nan 0.000 0.426 313 R N 5.414 125.907 120.500 -0.012 0.000 2.856 313 R HA 0.620 4.960 4.340 0.001 0.000 0.258 313 R C -0.370 175.922 176.300 -0.013 0.000 1.066 313 R CA -0.645 55.451 56.100 -0.008 0.000 1.045 313 R CB 1.097 31.395 30.300 -0.002 0.000 1.178 313 R HN 0.513 nan 8.270 nan 0.000 0.499 314 R N -0.331 120.164 120.500 -0.009 0.000 3.333 314 R HA -0.103 4.238 4.340 0.001 0.000 0.256 314 R C -0.723 175.568 176.300 -0.015 0.000 1.010 314 R CA 0.518 56.612 56.100 -0.010 0.000 0.680 314 R CB -2.516 27.777 30.300 -0.012 0.000 1.102 314 R HN 0.515 nan 8.270 nan 0.000 0.440 315 V N 1.665 121.570 119.914 -0.015 0.000 2.583 315 V HA 0.171 4.292 4.120 0.001 0.000 0.287 315 V C 1.544 177.631 176.094 -0.013 0.000 1.051 315 V CA -0.349 61.941 62.300 -0.018 0.000 1.010 315 V CB 1.208 33.020 31.823 -0.017 0.000 0.988 315 V HN 0.219 nan 8.190 nan 0.000 0.478 316 R N 2.905 123.397 120.500 -0.014 0.000 2.679 316 R HA 0.040 4.381 4.340 0.001 0.000 0.268 316 R C 1.454 177.749 176.300 -0.007 0.000 1.044 316 R CA -0.187 55.907 56.100 -0.009 0.000 1.105 316 R CB 0.544 30.839 30.300 -0.008 0.000 0.989 316 R HN 0.660 nan 8.270 nan 0.000 0.447 317 K N 1.238 121.635 120.400 -0.005 0.000 2.074 317 K HA -0.198 4.122 4.320 0.001 0.000 0.209 317 K C 1.735 178.332 176.600 -0.004 0.000 1.048 317 K CA 2.248 58.532 56.287 -0.004 0.000 0.926 317 K CB -0.099 32.400 32.500 -0.003 0.000 0.713 317 K HN 0.795 nan 8.250 nan 0.000 0.444 318 T N -0.865 113.687 114.554 -0.003 0.000 2.788 318 T HA -0.132 4.219 4.350 0.001 0.000 0.268 318 T C 1.438 176.136 174.700 -0.003 0.000 1.044 318 T CA 1.461 63.560 62.100 -0.002 0.000 1.139 318 T CB -0.339 68.528 68.868 -0.001 0.000 0.867 318 T HN 0.181 nan 8.240 nan 0.000 0.454 319 D N 1.236 121.633 120.400 -0.006 0.000 2.149 319 D HA -0.029 4.611 4.640 0.001 0.000 0.201 319 D C 2.217 178.512 176.300 -0.008 0.000 0.972 319 D CA 0.748 54.743 54.000 -0.008 0.000 0.835 319 D CB -0.559 40.233 40.800 -0.013 0.000 0.966 319 D HN 0.282 nan 8.370 nan 0.000 0.476 320 N N 1.035 119.731 118.700 -0.008 0.000 2.104 320 N HA -0.120 4.621 4.740 0.001 0.000 0.190 320 N C 1.291 176.798 175.510 -0.005 0.000 1.024 320 N CA 1.084 54.129 53.050 -0.007 0.000 0.853 320 N CB -0.319 38.165 38.487 -0.006 0.000 1.008 320 N HN 0.226 nan 8.380 nan 0.000 0.424 321 N N -0.405 118.292 118.700 -0.004 0.000 2.244 321 N HA -0.028 4.712 4.740 0.001 0.000 0.183 321 N C 1.667 177.176 175.510 -0.001 0.000 1.016 321 N CA 0.571 53.620 53.050 -0.002 0.000 0.866 321 N CB 0.053 38.540 38.487 -0.001 0.000 0.980 321 N HN 0.221 nan 8.380 nan 0.000 0.430 322 R N 0.604 121.104 120.500 -0.001 0.000 2.092 322 R HA -0.003 4.338 4.340 0.001 0.000 0.231 322 R C 1.996 178.297 176.300 0.001 0.000 1.119 322 R CA 0.932 57.032 56.100 0.001 0.000 0.970 322 R CB -0.223 30.077 30.300 0.000 0.000 0.864 322 R HN 0.283 nan 8.270 nan 0.000 0.440 323 I N 0.357 120.926 120.570 -0.002 0.000 2.315 323 I HA -0.216 3.955 4.170 0.001 0.000 0.248 323 I C 2.539 178.656 176.117 -0.001 0.000 1.117 323 I CA 0.982 62.281 61.300 -0.001 0.000 1.404 323 I CB -0.348 37.649 38.000 -0.005 0.000 1.071 323 I HN 0.185 nan 8.210 nan 0.000 0.419 324 A N 1.168 123.987 122.820 -0.002 0.000 1.902 324 A HA -0.245 4.075 4.320 0.001 0.000 0.217 324 A C 2.702 180.286 177.584 -0.000 0.000 1.181 324 A CA 2.360 54.396 52.037 -0.002 0.000 0.623 324 A CB -0.954 18.045 19.000 -0.002 0.000 0.818 324 A HN 0.402 nan 8.150 nan 0.000 0.443 325 R N -0.665 119.835 120.500 0.001 0.000 2.081 325 R HA 0.152 4.493 4.340 0.001 0.000 0.235 325 R C 2.568 178.870 176.300 0.004 0.000 1.131 325 R CA 2.197 58.298 56.100 0.002 0.000 0.960 325 R CB -1.707 28.596 30.300 0.003 0.000 0.856 325 R HN 0.928 nan 8.270 nan 0.000 0.436 326 A N 0.359 123.182 122.820 0.005 0.000 1.902 326 A HA -0.121 4.200 4.320 0.001 0.000 0.217 326 A C 2.555 180.142 177.584 0.005 0.000 1.181 326 A CA 1.830 53.871 52.037 0.008 0.000 0.623 326 A CB -0.881 18.126 19.000 0.012 0.000 0.818 326 A HN 1.199 nan 8.150 nan 0.000 0.443 327 C N -3.578 115.723 119.300 0.002 0.000 3.183 327 C HA 0.593 5.054 4.460 0.001 0.000 0.285 327 C C 1.709 176.698 174.990 -0.002 0.000 1.313 327 C CA 0.196 59.214 59.018 -0.000 0.000 1.711 327 C CB -0.422 27.317 27.740 -0.002 0.000 2.135 327 C HN 1.729 nan 8.230 nan 0.000 0.651 328 G N 1.129 109.929 108.800 -0.001 0.000 2.143 328 G HA2 0.109 4.070 3.960 0.001 0.000 0.248 328 G HA3 0.109 4.070 3.960 0.001 0.000 0.248 328 G C 0.288 175.186 174.900 -0.003 0.000 0.991 328 G CA 0.439 45.538 45.100 -0.002 0.000 0.689 328 G HN 1.503 nan 8.290 nan 0.000 0.522 329 A N -0.579 122.239 122.820 -0.004 0.000 2.287 329 A HA 0.826 5.146 4.320 0.001 0.000 0.273 329 A C 0.627 178.209 177.584 -0.005 0.000 1.091 329 A CA 0.358 52.392 52.037 -0.005 0.000 0.817 329 A CB 0.562 19.559 19.000 -0.006 0.000 1.069 329 A HN 0.890 nan 8.150 nan 0.000 0.492 330 R N 1.058 121.554 120.500 -0.006 0.000 2.437 330 R HA 0.536 4.876 4.340 0.001 0.000 0.310 330 R C -1.268 175.028 176.300 -0.006 0.000 0.955 330 R CA -0.517 55.580 56.100 -0.005 0.000 0.851 330 R CB 0.649 30.946 30.300 -0.005 0.000 1.161 330 R HN 0.676 nan 8.270 nan 0.000 0.446 331 I N 4.969 125.536 120.570 -0.005 0.000 2.587 331 I HA 0.062 4.232 4.170 0.001 0.000 0.284 331 I C -0.239 175.875 176.117 -0.005 0.000 1.134 331 I CA -0.013 61.284 61.300 -0.005 0.000 1.410 331 I CB 1.000 38.998 38.000 -0.004 0.000 1.392 331 I HN 0.293 nan 8.210 nan 0.000 0.545 332 V N 6.040 125.950 119.914 -0.006 0.000 2.667 332 V HA 0.267 4.387 4.120 0.001 0.000 0.308 332 V C 0.522 176.613 176.094 -0.005 0.000 1.048 332 V CA -0.221 62.075 62.300 -0.006 0.000 0.928 332 V CB 1.927 33.745 31.823 -0.009 0.000 1.004 332 V HN 0.859 nan 8.190 nan 0.000 0.444 333 S N 2.311 118.009 115.700 -0.003 0.000 2.384 333 S HA 0.185 4.656 4.470 0.001 0.000 0.217 333 S C 0.761 175.361 174.600 0.000 0.000 1.041 333 S CA 0.378 58.578 58.200 -0.000 0.000 0.948 333 S CB 0.044 63.245 63.200 0.001 0.000 0.872 333 S HN 0.652 nan 8.310 nan 0.000 0.512 334 R N 1.762 122.262 120.500 -0.001 0.000 2.198 334 R HA 0.266 4.606 4.340 0.001 0.000 0.339 334 R C -2.252 174.040 176.300 -0.013 0.000 1.020 334 R CA -1.886 54.213 56.100 -0.002 0.000 0.864 334 R CB 0.684 30.987 30.300 0.004 0.000 1.105 334 R HN 0.154 nan 8.270 nan 0.000 0.463 335 P HA -0.260 nan 4.420 nan 0.000 0.217 335 P C 0.866 178.144 177.300 -0.038 0.000 1.151 335 P CA 1.239 64.317 63.100 -0.037 0.000 0.849 335 P CB 0.263 31.929 31.700 -0.057 0.000 0.787 336 E N 0.099 120.278 120.200 -0.035 0.000 2.472 336 E HA -0.175 4.176 4.350 0.001 0.000 0.200 336 E C 1.179 177.766 176.600 -0.020 0.000 1.046 336 E CA 1.038 57.420 56.400 -0.030 0.000 0.871 336 E CB -0.882 28.804 29.700 -0.024 0.000 0.806 336 E HN 0.416 nan 8.360 nan 0.000 0.533 337 E N 0.382 120.572 120.200 -0.016 0.000 2.474 337 E HA 0.196 4.547 4.350 0.001 0.000 0.195 337 E C 0.120 176.712 176.600 -0.014 0.000 1.039 337 E CA -0.331 56.062 56.400 -0.012 0.000 0.881 337 E CB 0.268 29.963 29.700 -0.008 0.000 0.970 337 E HN 0.194 nan 8.360 nan 0.000 0.486 338 L N 2.003 123.215 121.223 -0.019 0.000 2.514 338 L HA 0.038 4.378 4.340 0.001 0.000 0.280 338 L C 0.514 177.374 176.870 -0.017 0.000 1.223 338 L CA 0.504 55.333 54.840 -0.019 0.000 0.864 338 L CB 0.248 42.293 42.059 -0.024 0.000 1.118 338 L HN -0.039 nan 8.230 nan 0.000 0.494 339 R N 1.425 121.917 120.500 -0.014 0.000 2.795 339 R HA 0.153 4.493 4.340 0.001 0.000 0.275 339 R C 0.449 176.741 176.300 -0.013 0.000 0.981 339 R CA -0.833 55.259 56.100 -0.013 0.000 0.917 339 R CB 1.478 31.772 30.300 -0.010 0.000 1.202 339 R HN 0.517 nan 8.270 nan 0.000 0.469 340 E N 1.247 121.440 120.200 -0.012 0.000 2.160 340 E HA -0.194 4.156 4.350 0.001 0.000 0.195 340 E C 0.151 176.745 176.600 -0.010 0.000 0.991 340 E CA 2.066 58.460 56.400 -0.011 0.000 0.810 340 E CB 0.020 29.714 29.700 -0.010 0.000 0.742 340 E HN 0.595 nan 8.360 nan 0.000 0.466 341 D N 0.347 120.742 120.400 -0.008 0.000 2.263 341 D HA -0.135 4.506 4.640 0.001 0.000 0.208 341 D C 0.965 177.261 176.300 -0.007 0.000 0.971 341 D CA 1.291 55.286 54.000 -0.007 0.000 0.867 341 D CB -0.093 40.703 40.800 -0.006 0.000 0.929 341 D HN 0.316 nan 8.370 nan 0.000 0.492 342 D N 0.119 120.514 120.400 -0.009 0.000 2.323 342 D HA -0.017 4.624 4.640 0.001 0.000 0.209 342 D C 0.367 176.662 176.300 -0.009 0.000 0.973 342 D CA 0.206 54.201 54.000 -0.009 0.000 0.874 342 D CB 0.209 41.003 40.800 -0.010 0.000 0.930 342 D HN 0.089 nan 8.370 nan 0.000 0.521 343 V N 1.328 121.236 119.914 -0.010 0.000 2.572 343 V HA 0.297 4.417 4.120 0.001 0.000 0.291 343 V C 1.112 177.201 176.094 -0.009 0.000 1.039 343 V CA -0.306 61.988 62.300 -0.010 0.000 1.055 343 V CB 1.134 32.950 31.823 -0.011 0.000 0.969 343 V HN 0.043 nan 8.190 nan 0.000 0.482 344 G N 2.658 111.452 108.800 -0.008 0.000 2.333 344 G HA2 0.468 4.429 3.960 0.001 0.000 0.290 344 G HA3 0.468 4.429 3.960 0.001 0.000 0.290 344 G C 0.600 175.496 174.900 -0.007 0.000 1.150 344 G CA 0.324 45.419 45.100 -0.007 0.000 0.895 344 G HN 0.895 nan 8.290 nan 0.000 0.444 345 T N -0.844 113.707 114.554 -0.006 0.000 3.111 345 T HA 0.192 4.542 4.350 0.001 0.000 0.284 345 T C 1.741 176.438 174.700 -0.005 0.000 0.983 345 T CA 0.645 62.741 62.100 -0.006 0.000 0.900 345 T CB 0.846 69.711 68.868 -0.006 0.000 1.132 345 T HN 0.492 nan 8.240 nan 0.000 0.531 346 G N 1.003 109.800 108.800 -0.004 0.000 2.920 346 G HA2 0.488 4.449 3.960 0.001 0.000 0.208 346 G HA3 0.488 4.449 3.960 0.001 0.000 0.208 346 G C 0.500 175.399 174.900 -0.002 0.000 1.159 346 G CA 0.140 45.238 45.100 -0.002 0.000 0.784 346 G HN 0.823 nan 8.290 nan 0.000 0.535 347 A N -0.277 122.540 122.820 -0.004 0.000 2.303 347 A HA 0.659 4.979 4.320 0.001 0.000 0.320 347 A C 1.244 178.820 177.584 -0.013 0.000 1.192 347 A CA 0.123 52.157 52.037 -0.005 0.000 0.821 347 A CB 1.581 20.580 19.000 -0.002 0.000 1.188 347 A HN 0.236 nan 8.150 nan 0.000 0.492 348 G N 1.152 109.943 108.800 -0.014 0.000 2.623 348 G HA2 0.313 4.274 3.960 0.001 0.000 0.214 348 G HA3 0.313 4.274 3.960 0.001 0.000 0.214 348 G C 0.346 175.216 174.900 -0.049 0.000 1.138 348 G CA 0.374 45.461 45.100 -0.023 0.000 0.794 348 G HN 0.537 nan 8.290 nan 0.000 0.535 349 L N 0.883 122.070 121.223 -0.060 0.000 2.431 349 L HA 0.531 4.871 4.340 0.001 0.000 0.266 349 L C -1.748 175.062 176.870 -0.101 0.000 0.978 349 L CA -0.822 53.943 54.840 -0.124 0.000 0.822 349 L CB 2.532 44.511 42.059 -0.134 0.000 1.310 349 L HN -0.055 nan 8.230 nan 0.000 0.409 350 L N 4.871 125.997 121.223 -0.161 0.000 2.372 350 L HA 0.551 4.892 4.340 0.001 0.000 0.273 350 L C -1.190 175.587 176.870 -0.154 0.000 0.989 350 L CA -0.065 54.723 54.840 -0.087 0.000 0.841 350 L CB 1.706 43.730 42.059 -0.059 0.000 1.225 350 L HN 0.836 nan 8.230 nan 0.000 0.414 351 E N 5.865 126.053 120.200 -0.020 0.000 2.260 351 E HA 0.481 4.831 4.350 0.001 0.000 0.266 351 E C -1.664 175.083 176.600 0.245 0.000 0.887 351 E CA -0.626 55.804 56.400 0.050 0.000 0.777 351 E CB 1.974 31.688 29.700 0.023 0.000 1.205 351 E HN 0.706 nan 8.360 nan 0.000 0.414 352 I N 5.429 126.143 120.570 0.240 0.000 2.355 352 I HA 0.353 4.523 4.170 0.001 0.000 0.288 352 I C -0.329 176.014 176.117 0.377 0.000 0.999 352 I CA -0.546 60.929 61.300 0.292 0.000 1.163 352 I CB 1.169 39.270 38.000 0.168 0.000 1.316 352 I HN 0.463 nan 8.210 nan 0.000 0.454 353 K N 5.252 125.926 120.400 0.458 0.000 2.482 353 K HA 0.555 4.876 4.320 0.001 0.000 0.257 353 K C -1.231 175.534 176.600 0.274 0.000 0.969 353 K CA -1.182 55.334 56.287 0.383 0.000 0.842 353 K CB 2.302 34.958 32.500 0.259 0.000 1.359 353 K HN 0.237 nan 8.250 nan 0.000 0.441 354 K N 2.171 122.546 120.400 -0.042 0.000 2.276 354 K HA 0.307 4.627 4.320 0.001 0.000 0.283 354 K C -0.998 175.593 176.600 -0.015 0.000 1.044 354 K CA -0.418 55.678 56.287 -0.319 0.000 0.944 354 K CB 0.512 32.647 32.500 -0.609 0.000 1.012 354 K HN 0.553 nan 8.250 nan 0.000 0.472 355 I N 4.635 125.274 120.570 0.115 0.000 2.476 355 I HA 0.242 4.412 4.170 0.001 0.000 0.281 355 I C 0.588 176.774 176.117 0.115 0.000 1.040 355 I CA -0.363 61.001 61.300 0.106 0.000 1.094 355 I CB 1.401 39.432 38.000 0.053 0.000 1.219 355 I HN 1.043 nan 8.210 nan 0.000 0.450 356 G N 5.541 114.364 108.800 0.039 0.000 2.514 356 G HA2 -0.288 3.673 3.960 0.001 0.000 0.265 356 G HA3 -0.288 3.673 3.960 0.001 0.000 0.265 356 G C 0.290 175.201 174.900 0.019 0.000 1.150 356 G CA 0.455 45.578 45.100 0.038 0.000 0.959 356 G HN 0.540 nan 8.290 nan 0.000 0.556 357 D N 2.011 122.434 120.400 0.039 0.000 2.323 357 D HA 0.209 4.849 4.640 0.001 0.000 0.209 357 D C 1.079 177.374 176.300 -0.009 0.000 0.973 357 D CA 1.138 55.146 54.000 0.012 0.000 0.874 357 D CB 0.176 40.991 40.800 0.026 0.000 0.930 357 D HN 0.485 nan 8.370 nan 0.000 0.521 358 E N -0.280 119.935 120.200 0.025 0.000 2.249 358 E HA 0.258 4.608 4.350 0.001 0.000 0.263 358 E C -0.699 175.814 176.600 -0.144 0.000 0.950 358 E CA -0.746 55.618 56.400 -0.060 0.000 0.827 358 E CB 1.040 30.650 29.700 -0.150 0.000 1.220 358 E HN 0.030 nan 8.360 nan 0.000 0.411 359 Y N 0.182 120.363 120.300 -0.199 0.000 2.320 359 Y HA 0.323 4.873 4.550 0.001 0.000 0.334 359 Y C -0.394 175.251 175.900 -0.425 0.000 1.055 359 Y CA -0.255 57.772 58.100 -0.122 0.000 1.143 359 Y CB 0.796 39.214 38.460 -0.070 0.000 1.193 359 Y HN 0.298 nan 8.280 nan 0.000 0.477 360 F N 0.788 120.841 119.950 0.171 0.000 2.520 360 F HA 0.440 4.968 4.527 0.002 0.000 0.322 360 F C 0.079 175.872 175.800 -0.011 0.000 1.103 360 F CA -0.964 57.031 58.000 -0.009 0.000 0.926 360 F CB 1.926 40.850 39.000 -0.127 0.000 1.154 360 F HN 0.210 nan 8.300 nan 0.000 0.453 361 T N 3.980 118.512 114.554 -0.037 0.000 2.749 361 T HA 0.503 4.854 4.350 0.001 0.000 0.287 361 T C -0.933 173.679 174.700 -0.146 0.000 0.970 361 T CA -0.234 61.867 62.100 0.001 0.000 0.980 361 T CB -0.017 68.840 68.868 -0.019 0.000 0.924 361 T HN 0.174 nan 8.240 nan 0.000 0.456 362 F N 2.855 122.855 119.950 0.083 0.000 2.458 362 F HA 0.571 5.098 4.527 -0.000 0.000 0.336 362 F C 0.260 176.066 175.800 0.010 0.000 1.114 362 F CA -1.138 56.894 58.000 0.053 0.000 0.987 362 F CB 1.189 40.218 39.000 0.047 0.000 1.130 362 F HN 0.359 nan 8.300 nan 0.000 0.458 363 I N 3.528 124.197 120.570 0.165 0.000 2.405 363 I HA 0.312 4.482 4.170 0.001 0.000 0.280 363 I C -0.081 176.090 176.117 0.091 0.000 1.027 363 I CA -0.179 61.171 61.300 0.084 0.000 1.161 363 I CB 1.005 39.029 38.000 0.039 0.000 1.300 363 I HN 0.708 nan 8.210 nan 0.000 0.463 364 T N -0.018 114.577 114.554 0.070 0.000 2.762 364 T HA 0.473 4.823 4.350 0.001 0.000 0.272 364 T C -0.058 174.652 174.700 0.016 0.000 0.982 364 T CA -0.615 61.515 62.100 0.051 0.000 1.013 364 T CB 1.578 70.475 68.868 0.047 0.000 1.309 364 T HN 0.480 nan 8.240 nan 0.000 0.572 365 D N -0.452 119.954 120.400 0.011 0.000 2.760 365 D HA -0.142 4.499 4.640 0.001 0.000 0.244 365 D C -0.574 175.728 176.300 0.004 0.000 1.123 365 D CA -0.092 53.910 54.000 0.003 0.000 0.719 365 D CB -1.747 39.049 40.800 -0.006 0.000 1.045 365 D HN 0.848 nan 8.370 nan 0.000 0.426 366 c N 1.938 120.544 118.600 0.009 0.000 2.576 366 c HA 0.249 4.819 4.570 0.001 0.000 0.401 366 c C 1.894 175.987 174.090 0.005 0.000 1.314 366 c CA -0.756 55.577 56.329 0.008 0.000 1.855 366 c CB 1.088 43.605 42.510 0.012 0.000 2.537 366 c HN 0.359 nan 8.230 nan 0.000 0.578 367 K N 1.202 121.604 120.400 0.003 0.000 2.097 367 K HA -0.075 4.246 4.320 0.001 0.000 0.206 367 K C 0.844 177.446 176.600 0.003 0.000 1.049 367 K CA 1.183 57.471 56.287 0.003 0.000 0.933 367 K CB -0.108 32.392 32.500 0.001 0.000 0.717 367 K HN 0.677 nan 8.250 nan 0.000 0.442 368 D N 0.061 120.463 120.400 0.004 0.000 2.479 368 D HA 0.115 4.756 4.640 0.001 0.000 0.218 368 D C -2.031 174.272 176.300 0.006 0.000 1.131 368 D CA -2.368 51.635 54.000 0.004 0.000 0.916 368 D CB 1.014 41.816 40.800 0.004 0.000 1.022 368 D HN -0.141 nan 8.370 nan 0.000 0.515 369 P HA -0.245 nan 4.420 nan 0.000 0.218 369 P C 1.309 178.614 177.300 0.008 0.000 1.154 369 P CA 2.257 65.361 63.100 0.007 0.000 0.872 369 P CB 0.266 31.969 31.700 0.006 0.000 0.790 370 K N -0.464 119.939 120.400 0.006 0.000 2.209 370 K HA 0.049 4.370 4.320 0.001 0.000 0.204 370 K C 2.103 178.707 176.600 0.007 0.000 1.048 370 K CA 1.606 57.897 56.287 0.006 0.000 0.940 370 K CB -1.724 30.779 32.500 0.005 0.000 0.729 370 K HN 0.246 nan 8.250 nan 0.000 0.451 371 A N -0.604 122.221 122.820 0.007 0.000 2.216 371 A HA 0.209 4.530 4.320 0.001 0.000 0.214 371 A C 0.894 178.484 177.584 0.010 0.000 1.160 371 A CA 0.880 52.921 52.037 0.008 0.000 0.725 371 A CB -0.630 18.374 19.000 0.006 0.000 0.784 371 A HN 0.575 nan 8.150 nan 0.000 0.472 372 c N -0.725 117.882 118.600 0.013 0.000 2.626 372 c HA 0.621 5.192 4.570 0.001 0.000 0.310 372 c C 0.699 174.800 174.090 0.019 0.000 1.191 372 c CA -0.402 55.938 56.329 0.018 0.000 1.517 372 c CB 1.342 43.866 42.510 0.024 0.000 2.102 372 c HN 0.569 nan 8.230 nan 0.000 0.479 373 T N -0.318 114.249 114.554 0.022 0.000 2.849 373 T HA 0.609 4.960 4.350 0.001 0.000 0.284 373 T C -0.236 174.480 174.700 0.027 0.000 1.004 373 T CA -0.375 61.737 62.100 0.021 0.000 1.021 373 T CB 0.416 69.295 68.868 0.019 0.000 1.013 373 T HN 0.482 nan 8.240 nan 0.000 0.527 374 I N 2.360 122.943 120.570 0.022 0.000 2.396 374 I HA 0.130 4.300 4.170 0.001 0.000 0.289 374 I C 1.120 177.254 176.117 0.030 0.000 1.056 374 I CA -0.310 61.004 61.300 0.023 0.000 1.365 374 I CB 0.639 38.648 38.000 0.015 0.000 1.407 374 I HN 0.614 nan 8.210 nan 0.000 0.509 375 L N 6.657 127.904 121.223 0.041 0.000 2.354 375 L HA 0.230 4.570 4.340 0.001 0.000 0.212 375 L C -0.057 176.832 176.870 0.031 0.000 1.091 375 L CA 0.409 55.281 54.840 0.053 0.000 0.828 375 L CB 0.155 42.273 42.059 0.099 0.000 0.973 375 L HN 0.464 nan 8.230 nan 0.000 0.461 376 L N 0.654 121.887 121.223 0.018 0.000 2.543 376 L HA 0.441 4.781 4.340 0.001 0.000 0.265 376 L C -1.188 175.683 176.870 0.002 0.000 0.945 376 L CA -0.464 54.379 54.840 0.005 0.000 0.869 376 L CB 1.588 43.644 42.059 -0.006 0.000 1.294 376 L HN 0.080 nan 8.230 nan 0.000 0.405 377 R N 3.663 124.163 120.500 0.000 0.000 2.538 377 R HA 0.758 5.099 4.340 0.001 0.000 0.292 377 R C -0.033 176.265 176.300 -0.003 0.000 1.008 377 R CA -0.463 55.637 56.100 -0.001 0.000 0.896 377 R CB 1.356 31.657 30.300 0.002 0.000 1.187 377 R HN 0.798 nan 8.270 nan 0.000 0.440 378 G N 0.000 108.798 108.800 -0.004 0.000 5.446 378 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 378 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 378 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 378 G HN 0.000 nan 8.290 nan 0.000 0.925