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 1nqn_1_B DATA FIRST_RESID 203 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YTTXXXXXXX XXKESPLHGT DATA SEQUENCE ENTINKRTQP TFGFTVNWKF SESTTVFTGQ cFIDXNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDKKA TRVGINIFTR L 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 203 K HA 0.000 nan 4.320 nan 0.000 0.191 203 K C 0.000 176.628 176.600 0.047 0.000 0.988 203 K CA 0.000 56.303 56.287 0.027 0.000 0.838 203 K CB 0.000 32.520 32.500 0.033 0.000 1.064 204 c N 2.051 120.701 118.600 0.083 0.000 4.454 204 c HA -0.139 4.431 4.570 -0.000 0.000 0.298 204 c C 0.313 174.451 174.090 0.080 0.000 1.384 204 c CA 1.214 57.614 56.329 0.120 0.000 2.002 204 c CB -2.259 40.299 42.510 0.080 0.000 1.249 204 c HN 0.643 nan 8.230 nan 0.000 0.783 205 S N -0.719 115.026 115.700 0.075 0.000 2.562 205 S HA 0.604 5.073 4.470 -0.000 0.000 0.275 205 S C 1.026 175.665 174.600 0.064 0.000 1.281 205 S CA -0.750 57.461 58.200 0.018 0.000 1.045 205 S CB 0.709 63.903 63.200 -0.010 0.000 0.962 205 S HN 0.464 nan 8.310 nan 0.000 0.503 206 L N 3.109 124.263 121.223 -0.115 0.000 2.141 206 L HA -0.014 4.325 4.340 -0.000 0.000 0.209 206 L C 1.255 178.101 176.870 -0.040 0.000 1.094 206 L CA 0.603 55.294 54.840 -0.247 0.000 0.763 206 L CB -0.893 40.713 42.059 -0.756 0.000 0.908 206 L HN 0.623 nan 8.230 nan 0.000 0.437 207 T N 0.721 115.213 114.554 -0.103 0.000 2.908 207 T HA 0.390 4.740 4.350 -0.000 0.000 0.301 207 T C 0.505 175.157 174.700 -0.080 0.000 1.019 207 T CA 0.725 62.768 62.100 -0.095 0.000 1.152 207 T CB 0.755 69.565 68.868 -0.096 0.000 0.966 207 T HN 0.610 nan 8.240 nan 0.000 0.540 208 G N 2.569 111.297 108.800 -0.120 0.000 2.293 208 G HA2 0.136 4.096 3.960 -0.000 0.000 0.282 208 G HA3 0.136 4.096 3.960 -0.000 0.000 0.282 208 G C -1.750 172.968 174.900 -0.304 0.000 1.299 208 G CA -1.041 43.902 45.100 -0.262 0.000 1.018 208 G HN 0.631 nan 8.290 nan 0.000 0.478 209 K N -0.429 119.688 120.400 -0.473 0.000 2.292 209 K HA 0.578 4.898 4.320 -0.000 0.000 0.257 209 K C -1.434 174.857 176.600 -0.515 0.000 0.940 209 K CA -0.404 55.679 56.287 -0.339 0.000 0.811 209 K CB 2.009 34.379 32.500 -0.217 0.000 1.120 209 K HN 0.450 nan 8.250 nan 0.000 0.428 210 W N 0.407 121.620 121.300 -0.144 0.000 2.864 210 W HA 0.439 5.099 4.660 -0.001 0.000 0.343 210 W C 0.310 176.846 176.519 0.028 0.000 1.109 210 W CA -0.564 56.745 57.345 -0.060 0.000 1.192 210 W CB 2.026 31.400 29.460 -0.142 0.000 1.426 210 W HN 0.388 nan 8.180 nan 0.000 0.529 211 T N 1.187 115.967 114.554 0.377 0.000 2.831 211 T HA 0.615 4.965 4.350 -0.000 0.000 0.287 211 T C -0.857 174.035 174.700 0.320 0.000 1.070 211 T CA -0.552 61.718 62.100 0.283 0.000 1.010 211 T CB 1.064 70.009 68.868 0.129 0.000 1.264 211 T HN 0.554 nan 8.240 nan 0.000 0.532 212 N N -0.061 118.736 118.700 0.162 0.000 3.278 212 N HA 0.405 5.145 4.740 -0.000 0.000 0.307 212 N C -0.068 175.467 175.510 0.042 0.000 1.551 212 N CA -0.616 52.457 53.050 0.038 0.000 0.794 212 N CB -0.110 38.281 38.487 -0.161 0.000 1.770 212 N HN 0.347 nan 8.380 nan 0.000 0.612 213 D N -0.346 120.066 120.400 0.020 0.000 2.218 213 D HA 0.002 4.642 4.640 -0.000 0.000 0.204 213 D C 1.303 177.627 176.300 0.040 0.000 0.976 213 D CA 0.980 55.000 54.000 0.034 0.000 0.853 213 D CB -0.017 40.802 40.800 0.031 0.000 0.939 213 D HN 0.456 nan 8.370 nan 0.000 0.481 214 L N -1.043 120.209 121.223 0.047 0.000 2.509 214 L HA 0.174 4.513 4.340 -0.000 0.000 0.222 214 L C 1.470 178.373 176.870 0.055 0.000 1.123 214 L CA 0.455 55.328 54.840 0.054 0.000 0.856 214 L CB -0.011 42.090 42.059 0.071 0.000 0.985 214 L HN 0.107 nan 8.230 nan 0.000 0.456 215 G N -0.175 108.660 108.800 0.059 0.000 2.132 215 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.234 215 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.234 215 G C 0.283 175.216 174.900 0.054 0.000 0.989 215 G CA 0.246 45.377 45.100 0.052 0.000 0.676 215 G HN 0.299 nan 8.290 nan 0.000 0.522 216 S N -0.035 115.712 115.700 0.078 0.000 2.593 216 S HA 0.451 4.920 4.470 -0.000 0.000 0.269 216 S C 0.345 174.929 174.600 -0.027 0.000 1.334 216 S CA -0.250 57.976 58.200 0.044 0.000 1.015 216 S CB 1.060 64.328 63.200 0.112 0.000 0.912 216 S HN 0.422 nan 8.310 nan 0.000 0.541 217 N N 1.623 120.239 118.700 -0.142 0.000 2.483 217 N HA 0.321 5.061 4.740 -0.000 0.000 0.267 217 N C -1.492 173.846 175.510 -0.288 0.000 0.998 217 N CA -0.182 52.786 53.050 -0.136 0.000 0.918 217 N CB 1.188 39.630 38.487 -0.075 0.000 1.215 217 N HN 0.602 nan 8.380 nan 0.000 0.500 218 M N 2.711 122.153 119.600 -0.264 0.000 2.167 218 M HA 0.360 4.839 4.480 -0.000 0.000 0.333 218 M C -1.015 175.199 176.300 -0.143 0.000 1.030 218 M CA -0.193 54.909 55.300 -0.331 0.000 0.963 218 M CB 0.915 33.208 32.600 -0.511 0.000 1.589 218 M HN 0.172 nan 8.290 nan 0.000 0.431 219 T N 6.465 120.929 114.554 -0.151 0.000 2.779 219 T HA 0.611 4.961 4.350 -0.000 0.000 0.280 219 T C -0.447 174.163 174.700 -0.150 0.000 0.987 219 T CA -0.420 61.613 62.100 -0.113 0.000 0.966 219 T CB 0.818 69.626 68.868 -0.101 0.000 0.933 219 T HN 0.584 nan 8.240 nan 0.000 0.442 220 I N 2.143 122.630 120.570 -0.137 0.000 2.465 220 I HA 0.533 4.703 4.170 -0.000 0.000 0.291 220 I C 1.024 177.057 176.117 -0.139 0.000 1.014 220 I CA -0.883 60.297 61.300 -0.200 0.000 1.093 220 I CB 1.989 39.756 38.000 -0.388 0.000 1.267 220 I HN 0.724 nan 8.210 nan 0.000 0.431 221 G N 3.395 112.138 108.800 -0.094 0.000 2.531 221 G HA2 0.599 4.559 3.960 -0.000 0.000 0.253 221 G HA3 0.599 4.559 3.960 -0.000 0.000 0.253 221 G C -0.157 174.709 174.900 -0.057 0.000 1.439 221 G CA -0.443 44.620 45.100 -0.062 0.000 1.056 221 G HN 0.744 nan 8.290 nan 0.000 0.555 222 A N -1.420 121.384 122.820 -0.027 0.000 2.462 222 A HA 0.476 4.796 4.320 -0.000 0.000 0.243 222 A C -0.014 177.584 177.584 0.023 0.000 1.076 222 A CA -0.149 51.878 52.037 -0.017 0.000 0.773 222 A CB 0.400 19.395 19.000 -0.009 0.000 1.010 222 A HN 0.719 nan 8.150 nan 0.000 0.493 223 V N 4.161 124.085 119.914 0.016 0.000 2.383 223 V HA 0.194 4.313 4.120 -0.000 0.000 0.275 223 V C 0.396 176.526 176.094 0.059 0.000 1.036 223 V CA -0.727 61.617 62.300 0.074 0.000 0.889 223 V CB 0.680 32.527 31.823 0.040 0.000 0.985 223 V HN 1.077 nan 8.190 nan 0.000 0.459 224 N N 3.556 122.300 118.700 0.073 0.000 2.347 224 N HA 0.057 4.797 4.740 -0.000 0.000 0.253 224 N C 1.395 176.932 175.510 0.044 0.000 1.274 224 N CA 0.086 53.164 53.050 0.047 0.000 0.941 224 N CB 0.379 38.891 38.487 0.041 0.000 1.200 224 N HN 0.539 nan 8.380 nan 0.000 0.514 225 S N -0.560 115.158 115.700 0.031 0.000 2.440 225 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 225 S C 1.220 175.839 174.600 0.033 0.000 1.010 225 S CA 0.667 58.883 58.200 0.028 0.000 0.972 225 S CB -0.422 62.790 63.200 0.020 0.000 0.774 225 S HN 0.627 nan 8.310 nan 0.000 0.501 226 R N 0.665 121.186 120.500 0.035 0.000 2.317 226 R HA 0.268 4.608 4.340 -0.000 0.000 0.208 226 R C 1.554 177.885 176.300 0.052 0.000 0.914 226 R CA 0.429 56.550 56.100 0.035 0.000 1.060 226 R CB -0.137 30.178 30.300 0.024 0.000 1.015 226 R HN 0.608 nan 8.270 nan 0.000 0.498 227 G N 1.641 110.484 108.800 0.073 0.000 2.176 227 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.253 227 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.253 227 G C -0.213 174.786 174.900 0.164 0.000 0.979 227 G CA -0.092 45.079 45.100 0.119 0.000 0.641 227 G HN 0.398 nan 8.290 nan 0.000 0.530 228 E N -0.278 119.980 120.200 0.097 0.000 2.343 228 E HA 0.619 4.969 4.350 -0.000 0.000 0.269 228 E C 0.075 176.751 176.600 0.126 0.000 1.047 228 E CA -0.082 56.336 56.400 0.030 0.000 0.874 228 E CB 0.615 30.312 29.700 -0.005 0.000 1.033 228 E HN 0.705 nan 8.360 nan 0.000 0.409 229 F N -1.434 118.519 119.950 0.005 0.000 2.686 229 F HA 0.650 5.176 4.527 -0.001 0.000 0.311 229 F C -0.689 175.072 175.800 -0.064 0.000 1.128 229 F CA -1.002 56.971 58.000 -0.044 0.000 0.946 229 F CB 1.210 40.153 39.000 -0.095 0.000 1.336 229 F HN 0.381 nan 8.300 nan 0.000 0.457 230 T N -1.298 113.333 114.554 0.129 0.000 2.864 230 T HA 0.998 5.348 4.350 -0.000 0.000 0.289 230 T C -0.476 174.184 174.700 -0.067 0.000 1.082 230 T CA -0.375 61.670 62.100 -0.091 0.000 1.009 230 T CB 1.564 70.342 68.868 -0.149 0.000 1.234 230 T HN 1.988 nan 8.240 nan 0.000 0.526 231 G N -0.100 108.579 108.800 -0.202 0.000 2.427 231 G HA2 0.608 4.568 3.960 -0.000 0.000 0.306 231 G HA3 0.608 4.568 3.960 -0.000 0.000 0.306 231 G C -0.885 173.910 174.900 -0.174 0.000 1.280 231 G CA -0.132 44.867 45.100 -0.167 0.000 0.837 231 G HN 1.501 nan 8.290 nan 0.000 0.482 232 T N -2.895 111.582 114.554 -0.129 0.000 2.903 232 T HA 0.685 5.034 4.350 -0.000 0.000 0.299 232 T C -1.828 172.860 174.700 -0.020 0.000 1.093 232 T CA -0.666 61.398 62.100 -0.061 0.000 1.002 232 T CB 2.399 71.252 68.868 -0.026 0.000 1.127 232 T HN 0.971 nan 8.240 nan 0.000 0.488 233 Y N 0.866 121.131 120.300 -0.057 0.000 2.326 233 Y HA 0.535 5.085 4.550 -0.001 0.000 0.329 233 Y C -0.531 175.456 175.900 0.146 0.000 0.973 233 Y CA -0.429 57.682 58.100 0.019 0.000 1.162 233 Y CB 1.943 40.391 38.460 -0.019 0.000 1.147 233 Y HN 0.904 nan 8.280 nan 0.000 0.456 234 T N 4.758 119.353 114.554 0.068 0.000 2.756 234 T HA 0.317 4.667 4.350 -0.000 0.000 0.290 234 T C 0.172 174.980 174.700 0.180 0.000 0.985 234 T CA -0.634 61.558 62.100 0.152 0.000 0.955 234 T CB 0.602 69.497 68.868 0.045 0.000 0.930 234 T HN 0.719 nan 8.240 nan 0.000 0.451 246 E N 1.812 122.227 120.200 0.358 0.000 2.171 246 E HA 0.441 4.791 4.350 -0.000 0.000 0.271 246 E C -1.234 175.591 176.600 0.376 0.000 0.916 246 E CA -0.464 56.128 56.400 0.321 0.000 0.774 246 E CB 1.528 31.339 29.700 0.186 0.000 1.128 246 E HN 0.028 nan 8.360 nan 0.000 0.403 247 S N 4.648 120.521 115.700 0.289 0.000 2.548 247 S HA 0.552 5.021 4.470 -0.000 0.000 0.286 247 S C -2.626 171.985 174.600 0.019 0.000 1.098 247 S CA -1.248 57.042 58.200 0.150 0.000 0.930 247 S CB 1.900 65.191 63.200 0.151 0.000 1.070 247 S HN 0.495 nan 8.310 nan 0.000 0.480 248 P HA 0.414 nan 4.420 nan 0.000 0.276 248 P C -1.113 176.080 177.300 -0.179 0.000 1.244 248 P CA -0.615 62.418 63.100 -0.112 0.000 0.801 248 P CB 0.585 32.248 31.700 -0.063 0.000 1.006 249 L N 0.619 121.662 121.223 -0.300 0.000 2.393 249 L HA 0.659 4.999 4.340 -0.000 0.000 0.260 249 L C -1.456 175.126 176.870 -0.481 0.000 1.002 249 L CA -0.656 54.046 54.840 -0.230 0.000 0.818 249 L CB 2.452 44.427 42.059 -0.140 0.000 1.369 249 L HN 0.468 nan 8.230 nan 0.000 0.412 250 H N 1.319 120.354 119.070 -0.058 0.000 2.865 250 H HA 0.784 5.340 4.556 -0.001 0.000 0.362 250 H C -0.476 174.692 175.328 -0.267 0.000 1.114 250 H CA -0.169 55.774 56.048 -0.176 0.000 1.208 250 H CB 2.569 32.255 29.762 -0.127 0.000 1.727 250 H HN 1.103 nan 8.280 nan 0.000 0.534 251 G N 0.587 108.998 108.800 -0.650 0.000 2.634 251 G HA2 0.506 4.466 3.960 -0.000 0.000 0.309 251 G HA3 0.506 4.466 3.960 -0.000 0.000 0.309 251 G C -1.345 172.980 174.900 -0.959 0.000 1.299 251 G CA -0.503 44.173 45.100 -0.707 0.000 0.798 251 G HN 0.469 nan 8.290 nan 0.000 0.490 252 T N 0.217 114.529 114.554 -0.403 0.000 2.923 252 T HA 0.558 4.908 4.350 -0.000 0.000 0.311 252 T C -1.064 173.856 174.700 0.366 0.000 1.183 252 T CA -0.659 61.422 62.100 -0.033 0.000 1.020 252 T CB 2.051 70.927 68.868 0.012 0.000 1.165 252 T HN 0.835 nan 8.240 nan 0.000 0.482 253 E N 2.089 122.533 120.200 0.407 0.000 2.183 253 E HA 0.414 4.763 4.350 -0.000 0.000 0.271 253 E C -0.475 176.248 176.600 0.204 0.000 0.919 253 E CA -0.954 55.666 56.400 0.366 0.000 0.781 253 E CB 1.128 31.001 29.700 0.288 0.000 1.140 253 E HN 0.447 nan 8.360 nan 0.000 0.402 254 N N 2.114 120.913 118.700 0.164 0.000 2.492 254 N HA -0.020 4.719 4.740 -0.000 0.000 0.260 254 N C 0.032 175.591 175.510 0.081 0.000 1.215 254 N CA 0.752 53.861 53.050 0.099 0.000 0.923 254 N CB 1.153 39.684 38.487 0.072 0.000 1.092 254 N HN 0.744 nan 8.380 nan 0.000 0.448 255 T N 0.606 115.197 114.554 0.061 0.000 3.043 255 T HA 0.171 4.521 4.350 -0.000 0.000 0.272 255 T C 1.998 176.719 174.700 0.036 0.000 0.990 255 T CA -0.399 61.730 62.100 0.049 0.000 0.897 255 T CB 0.161 69.057 68.868 0.048 0.000 1.111 255 T HN 0.325 nan 8.240 nan 0.000 0.529 256 I N 3.553 124.143 120.570 0.033 0.000 2.132 256 I HA -0.265 3.905 4.170 -0.000 0.000 0.238 256 I C 1.351 177.481 176.117 0.022 0.000 1.012 256 I CA 1.684 62.999 61.300 0.025 0.000 1.288 256 I CB -1.124 36.890 38.000 0.023 0.000 0.997 256 I HN 0.439 nan 8.210 nan 0.000 0.402 257 N N -0.007 118.706 118.700 0.022 0.000 2.321 257 N HA 0.092 4.831 4.740 -0.000 0.000 0.242 257 N C -0.388 175.134 175.510 0.021 0.000 1.141 257 N CA -0.134 52.927 53.050 0.020 0.000 0.864 257 N CB 0.217 38.716 38.487 0.019 0.000 1.100 257 N HN 0.175 nan 8.380 nan 0.000 0.510 258 K N 1.102 121.516 120.400 0.023 0.000 3.177 258 K HA -0.256 4.064 4.320 -0.000 0.000 0.266 258 K C -0.659 175.953 176.600 0.021 0.000 0.937 258 K CA 0.551 56.852 56.287 0.022 0.000 0.702 258 K CB -1.062 31.450 32.500 0.019 0.000 1.365 258 K HN 0.403 nan 8.250 nan 0.000 0.466 259 R N -0.110 120.403 120.500 0.022 0.000 2.643 259 R HA 0.017 4.356 4.340 -0.000 0.000 0.270 259 R C 1.655 177.965 176.300 0.016 0.000 1.061 259 R CA 0.630 56.741 56.100 0.019 0.000 1.107 259 R CB 0.183 30.493 30.300 0.016 0.000 0.999 259 R HN 0.315 nan 8.270 nan 0.000 0.460 260 T N -0.936 113.627 114.554 0.014 0.000 3.113 260 T HA -0.040 4.309 4.350 -0.000 0.000 0.256 260 T C 0.641 175.342 174.700 0.002 0.000 1.131 260 T CA 0.615 62.723 62.100 0.013 0.000 1.074 260 T CB 0.124 69.005 68.868 0.020 0.000 0.944 260 T HN 0.564 nan 8.240 nan 0.000 0.516 261 Q N 1.470 121.260 119.800 -0.015 0.000 3.316 261 Q HA 0.252 4.592 4.340 -0.000 0.000 0.295 261 Q C -2.889 173.070 176.000 -0.068 0.000 0.805 261 Q CA -1.585 54.177 55.803 -0.068 0.000 0.914 261 Q CB 2.017 30.680 28.738 -0.125 0.000 1.514 261 Q HN 0.355 nan 8.270 nan 0.000 0.387 262 P HA 0.001 nan 4.420 nan 0.000 0.274 262 P C 0.135 177.471 177.300 0.059 0.000 1.246 262 P CA 0.079 63.198 63.100 0.032 0.000 0.795 262 P CB 0.952 32.693 31.700 0.068 0.000 1.006 263 T N -0.958 113.614 114.554 0.030 0.000 2.849 263 T HA 0.607 4.957 4.350 -0.000 0.000 0.284 263 T C -0.031 174.737 174.700 0.112 0.000 1.004 263 T CA -0.251 61.824 62.100 -0.042 0.000 1.021 263 T CB 0.031 68.858 68.868 -0.069 0.000 1.013 263 T HN 0.471 nan 8.240 nan 0.000 0.527 264 F N -2.280 117.719 119.950 0.082 0.000 2.713 264 F HA 0.848 5.375 4.527 -0.000 0.000 0.311 264 F C -0.479 175.439 175.800 0.196 0.000 1.141 264 F CA -1.222 56.884 58.000 0.177 0.000 0.939 264 F CB 1.188 40.325 39.000 0.228 0.000 1.325 264 F HN 0.974 nan 8.300 nan 0.000 0.453 265 G N 0.466 109.572 108.800 0.510 0.000 2.696 265 G HA2 0.750 4.709 3.960 -0.000 0.000 0.295 265 G HA3 0.750 4.709 3.960 -0.000 0.000 0.295 265 G C -2.174 173.007 174.900 0.469 0.000 1.398 265 G CA -0.831 44.463 45.100 0.323 0.000 0.920 265 G HN 1.317 nan 8.290 nan 0.000 0.492 266 F N -1.545 118.577 119.950 0.286 0.000 2.713 266 F HA 0.830 5.357 4.527 -0.000 0.000 0.311 266 F C -0.735 175.169 175.800 0.174 0.000 1.141 266 F CA -1.228 56.864 58.000 0.153 0.000 0.939 266 F CB 1.502 40.608 39.000 0.177 0.000 1.325 266 F HN 0.459 nan 8.300 nan 0.000 0.453 267 T N 1.956 116.699 114.554 0.315 0.000 2.807 267 T HA 0.610 4.960 4.350 -0.000 0.000 0.279 267 T C -1.040 173.754 174.700 0.157 0.000 0.993 267 T CA -0.633 61.571 62.100 0.174 0.000 0.970 267 T CB 1.711 70.633 68.868 0.090 0.000 0.950 267 T HN 0.585 nan 8.240 nan 0.000 0.441 268 V N 4.106 124.015 119.914 -0.009 0.000 2.370 268 V HA 0.356 4.476 4.120 -0.000 0.000 0.279 268 V C 0.523 176.296 176.094 -0.535 0.000 1.029 268 V CA -0.889 61.191 62.300 -0.367 0.000 0.870 268 V CB 1.225 32.536 31.823 -0.854 0.000 0.984 268 V HN 0.883 nan 8.190 nan 0.000 0.451 269 N N 5.206 123.701 118.700 -0.342 0.000 2.767 269 N HA 0.176 4.916 4.740 -0.000 0.000 0.238 269 N C -0.581 174.819 175.510 -0.184 0.000 1.083 269 N CA -0.664 52.274 53.050 -0.187 0.000 0.964 269 N CB 0.357 38.822 38.487 -0.037 0.000 1.252 269 N HN 0.651 nan 8.380 nan 0.000 0.512 270 W N 3.122 124.443 121.300 0.036 0.000 2.295 270 W HA 0.059 4.720 4.660 0.001 0.000 0.335 270 W C 1.264 177.741 176.519 -0.070 0.000 1.351 270 W CA -0.753 56.608 57.345 0.028 0.000 1.273 270 W CB 0.544 30.032 29.460 0.047 0.000 1.214 270 W HN 0.244 nan 8.180 nan 0.000 0.563 271 K N 2.525 122.948 120.400 0.037 0.000 2.374 271 K HA 0.127 4.447 4.320 -0.000 0.000 0.196 271 K C 0.367 176.476 176.600 -0.818 0.000 1.023 271 K CA 0.279 56.313 56.287 -0.422 0.000 1.103 271 K CB -0.051 32.089 32.500 -0.601 0.000 0.848 271 K HN 0.438 nan 8.250 nan 0.000 0.528 272 F N 0.305 120.364 119.950 0.182 0.000 2.698 272 F HA 0.175 4.702 4.527 -0.000 0.000 0.304 272 F C 0.589 176.429 175.800 0.067 0.000 1.108 272 F CA -0.591 57.472 58.000 0.105 0.000 1.263 272 F CB 0.633 39.686 39.000 0.088 0.000 1.013 272 F HN -0.177 nan 8.300 nan 0.000 0.532 273 S N -1.360 114.424 115.700 0.140 0.000 2.611 273 S HA 0.309 4.779 4.470 -0.000 0.000 0.268 273 S C -0.122 174.534 174.600 0.095 0.000 1.156 273 S CA -0.795 57.461 58.200 0.094 0.000 0.817 273 S CB 1.224 64.448 63.200 0.039 0.000 1.122 273 S HN 0.163 nan 8.310 nan 0.000 0.466 274 E N 0.788 121.030 120.200 0.069 0.000 2.489 274 E HA 0.219 4.569 4.350 -0.000 0.000 0.193 274 E C 0.055 176.711 176.600 0.094 0.000 1.057 274 E CA -0.029 56.412 56.400 0.067 0.000 0.866 274 E CB 0.375 30.101 29.700 0.043 0.000 0.916 274 E HN 0.517 nan 8.360 nan 0.000 0.500 275 S N 0.374 116.151 115.700 0.128 0.000 2.645 275 S HA 0.341 4.811 4.470 -0.000 0.000 0.266 275 S C 0.175 174.976 174.600 0.335 0.000 1.258 275 S CA -0.353 57.950 58.200 0.172 0.000 0.990 275 S CB 1.533 64.789 63.200 0.094 0.000 0.967 275 S HN -0.045 nan 8.310 nan 0.000 0.556 276 T N 1.606 116.339 114.554 0.298 0.000 2.916 276 T HA 0.545 4.895 4.350 -0.000 0.000 0.298 276 T C -0.879 173.976 174.700 0.258 0.000 1.031 276 T CA -0.508 61.742 62.100 0.249 0.000 0.993 276 T CB 1.758 70.689 68.868 0.105 0.000 1.045 276 T HN 0.503 nan 8.240 nan 0.000 0.454 277 T N 2.405 117.097 114.554 0.230 0.000 2.841 277 T HA 0.684 5.034 4.350 -0.000 0.000 0.283 277 T C -0.192 174.527 174.700 0.032 0.000 1.000 277 T CA -0.690 61.507 62.100 0.162 0.000 0.977 277 T CB 1.302 70.338 68.868 0.282 0.000 0.979 277 T HN 0.599 nan 8.240 nan 0.000 0.446 278 V N 0.599 120.491 119.914 -0.037 0.000 2.628 278 V HA 0.875 4.995 4.120 -0.000 0.000 0.306 278 V C -1.267 174.719 176.094 -0.180 0.000 1.045 278 V CA -1.026 61.252 62.300 -0.037 0.000 0.905 278 V CB 1.217 33.033 31.823 -0.013 0.000 0.997 278 V HN 0.717 nan 8.190 nan 0.000 0.436 279 F N 1.096 120.839 119.950 -0.345 0.000 2.532 279 F HA 0.825 5.352 4.527 -0.000 0.000 0.321 279 F C 0.362 175.973 175.800 -0.314 0.000 1.089 279 F CA -0.401 57.383 58.000 -0.359 0.000 0.926 279 F CB 2.483 40.972 39.000 -0.853 0.000 1.168 279 F HN 0.760 nan 8.300 nan 0.000 0.459 280 T N 0.884 115.439 114.554 0.001 0.000 2.956 280 T HA 0.800 5.150 4.350 -0.000 0.000 0.312 280 T C -0.495 174.029 174.700 -0.293 0.000 1.151 280 T CA -0.124 61.877 62.100 -0.165 0.000 1.024 280 T CB 1.456 70.251 68.868 -0.122 0.000 1.140 280 T HN 1.053 nan 8.240 nan 0.000 0.473 281 G N 1.958 110.288 108.800 -0.784 0.000 2.435 281 G HA2 0.556 4.516 3.960 -0.000 0.000 0.296 281 G HA3 0.556 4.516 3.960 -0.000 0.000 0.296 281 G C -1.920 172.459 174.900 -0.869 0.000 1.240 281 G CA -0.451 44.282 45.100 -0.612 0.000 0.872 281 G HN 0.804 nan 8.290 nan 0.000 0.480 282 Q N -1.450 118.136 119.800 -0.357 0.000 2.435 282 Q HA 0.517 4.857 4.340 -0.000 0.000 0.282 282 Q C -1.418 174.491 176.000 -0.151 0.000 1.020 282 Q CA -0.716 54.943 55.803 -0.240 0.000 0.820 282 Q CB 2.658 31.147 28.738 -0.415 0.000 1.436 282 Q HN 0.891 nan 8.270 nan 0.000 0.395 283 c N 3.065 121.575 118.600 -0.149 0.000 2.401 283 c HA 0.822 5.392 4.570 -0.000 0.000 0.365 283 c C -1.056 172.796 174.090 -0.397 0.000 1.250 283 c CA -0.146 56.107 56.329 -0.126 0.000 2.131 283 c CB -0.493 42.001 42.510 -0.026 0.000 2.445 283 c HN 0.700 nan 8.230 nan 0.000 0.550 284 F N 3.314 123.343 119.950 0.132 0.000 2.675 284 F HA 0.682 5.209 4.527 0.001 0.000 0.324 284 F C -0.163 175.704 175.800 0.112 0.000 1.106 284 F CA -0.859 57.205 58.000 0.106 0.000 0.970 284 F CB 1.258 40.313 39.000 0.092 0.000 1.385 284 F HN 0.263 nan 8.300 nan 0.000 0.489 285 I N 1.740 122.500 120.570 0.318 0.000 2.411 285 I HA 0.235 4.405 4.170 -0.000 0.000 0.284 285 I C -0.804 175.411 176.117 0.163 0.000 1.012 285 I CA -0.626 60.793 61.300 0.198 0.000 1.119 285 I CB 0.973 39.060 38.000 0.144 0.000 1.261 285 I HN 0.530 nan 8.210 nan 0.000 0.448 289 G N 1.014 109.844 108.800 0.049 0.000 3.290 289 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.220 289 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.220 289 G C -0.550 174.388 174.900 0.063 0.000 0.940 289 G CA -0.452 44.680 45.100 0.052 0.000 0.884 289 G HN 0.229 nan 8.290 nan 0.000 0.649 290 K N 1.503 121.946 120.400 0.071 0.000 2.368 290 K HA 0.390 4.710 4.320 -0.000 0.000 0.282 290 K C 0.140 176.820 176.600 0.134 0.000 1.035 290 K CA -0.181 56.157 56.287 0.086 0.000 0.973 290 K CB 0.427 32.975 32.500 0.080 0.000 0.957 290 K HN 0.324 nan 8.250 nan 0.000 0.474 291 E N 2.024 122.317 120.200 0.156 0.000 2.366 291 E HA 0.190 4.540 4.350 -0.000 0.000 0.266 291 E C -0.808 175.996 176.600 0.340 0.000 1.051 291 E CA -0.577 55.971 56.400 0.246 0.000 0.884 291 E CB 1.334 31.198 29.700 0.275 0.000 1.006 291 E HN 0.421 nan 8.360 nan 0.000 0.417 292 V N 0.192 120.322 119.914 0.359 0.000 2.777 292 V HA 0.417 4.536 4.120 -0.000 0.000 0.306 292 V C -0.945 175.335 176.094 0.310 0.000 1.112 292 V CA -1.055 61.463 62.300 0.363 0.000 0.917 292 V CB 1.223 33.224 31.823 0.297 0.000 1.018 292 V HN 0.498 nan 8.190 nan 0.000 0.426 293 L N 4.473 125.836 121.223 0.233 0.000 2.255 293 L HA 0.579 4.919 4.340 -0.000 0.000 0.289 293 L C 0.060 177.164 176.870 0.390 0.000 1.046 293 L CA -0.539 54.425 54.840 0.206 0.000 0.816 293 L CB 1.306 43.331 42.059 -0.057 0.000 1.197 293 L HN 0.594 nan 8.230 nan 0.000 0.427 294 K N 3.342 123.982 120.400 0.399 0.000 2.264 294 K HA 0.408 4.728 4.320 -0.000 0.000 0.277 294 K C 0.035 176.818 176.600 0.305 0.000 1.067 294 K CA -0.243 56.252 56.287 0.347 0.000 0.900 294 K CB 1.651 34.378 32.500 0.378 0.000 1.124 294 K HN 0.656 nan 8.250 nan 0.000 0.469 295 T N 0.055 114.815 114.554 0.345 0.000 2.916 295 T HA 0.710 5.059 4.350 -0.000 0.000 0.292 295 T C 0.045 174.893 174.700 0.248 0.000 1.055 295 T CA -0.945 61.356 62.100 0.335 0.000 1.009 295 T CB 1.558 70.822 68.868 0.660 0.000 1.118 295 T HN 0.343 nan 8.240 nan 0.000 0.497 296 M N 2.313 121.990 119.600 0.128 0.000 2.530 296 M HA 0.599 5.079 4.480 -0.000 0.000 0.307 296 M C -1.233 175.036 176.300 -0.052 0.000 1.161 296 M CA -0.784 54.478 55.300 -0.064 0.000 0.903 296 M CB 2.510 35.029 32.600 -0.136 0.000 1.711 296 M HN 0.834 nan 8.290 nan 0.000 0.451 297 W N 1.991 123.171 121.300 -0.200 0.000 3.029 297 W HA 0.785 5.445 4.660 -0.001 0.000 0.339 297 W C -2.647 173.710 176.519 -0.270 0.000 1.198 297 W CA -1.006 56.096 57.345 -0.406 0.000 1.148 297 W CB 0.921 29.837 29.460 -0.906 0.000 1.451 297 W HN 0.515 nan 8.180 nan 0.000 0.564 298 L N 3.282 124.593 121.223 0.147 0.000 2.381 298 L HA 0.406 4.746 4.340 -0.000 0.000 0.274 298 L C -0.841 176.177 176.870 0.246 0.000 0.988 298 L CA -1.038 53.898 54.840 0.161 0.000 0.824 298 L CB 1.916 43.993 42.059 0.032 0.000 1.263 298 L HN 0.290 nan 8.230 nan 0.000 0.410 299 L N 4.224 125.650 121.223 0.339 0.000 2.280 299 L HA 0.545 4.885 4.340 -0.000 0.000 0.287 299 L C -0.312 176.637 176.870 0.132 0.000 1.023 299 L CA -0.291 54.663 54.840 0.190 0.000 0.819 299 L CB 1.106 43.244 42.059 0.131 0.000 1.212 299 L HN 0.522 nan 8.230 nan 0.000 0.420 300 R N 3.387 123.953 120.500 0.109 0.000 2.255 300 R HA 0.612 4.952 4.340 -0.000 0.000 0.326 300 R C -0.765 175.577 176.300 0.070 0.000 0.986 300 R CA -0.014 56.133 56.100 0.078 0.000 0.847 300 R CB 0.917 31.258 30.300 0.069 0.000 1.111 300 R HN 0.778 nan 8.270 nan 0.000 0.452 301 S N 1.677 117.405 115.700 0.048 0.000 2.646 301 S HA 0.330 4.800 4.470 -0.000 0.000 0.276 301 S C -0.641 173.979 174.600 0.034 0.000 1.222 301 S CA -0.592 57.628 58.200 0.034 0.000 1.014 301 S CB 1.385 64.597 63.200 0.020 0.000 0.991 301 S HN 0.645 nan 8.310 nan 0.000 0.533 302 S N 1.755 117.473 115.700 0.030 0.000 2.452 302 S HA 0.518 4.988 4.470 -0.000 0.000 0.284 302 S C -0.351 174.260 174.600 0.019 0.000 1.171 302 S CA -0.774 57.442 58.200 0.027 0.000 1.064 302 S CB -0.337 62.881 63.200 0.029 0.000 0.967 302 S HN 0.588 nan 8.310 nan 0.000 0.484 303 V N 3.805 123.729 119.914 0.017 0.000 2.769 303 V HA 0.619 4.739 4.120 -0.000 0.000 0.312 303 V C 0.629 176.730 176.094 0.011 0.000 1.058 303 V CA -0.889 61.419 62.300 0.013 0.000 0.952 303 V CB 1.694 33.523 31.823 0.011 0.000 1.019 303 V HN 0.800 nan 8.190 nan 0.000 0.445 304 N N 1.068 119.774 118.700 0.009 0.000 2.354 304 N HA 0.016 4.756 4.740 -0.000 0.000 0.179 304 N C 0.121 175.635 175.510 0.007 0.000 1.021 304 N CA 0.990 54.045 53.050 0.008 0.000 0.887 304 N CB 0.127 38.619 38.487 0.007 0.000 0.974 304 N HN 0.908 nan 8.380 nan 0.000 0.437 305 D N 0.049 120.453 120.400 0.006 0.000 2.498 305 D HA 0.154 4.794 4.640 -0.000 0.000 0.247 305 D C 0.819 177.122 176.300 0.005 0.000 1.070 305 D CA -0.520 53.483 54.000 0.005 0.000 0.842 305 D CB 2.277 43.080 40.800 0.004 0.000 1.361 305 D HN -0.136 nan 8.370 nan 0.000 0.484 306 I N 2.811 123.384 120.570 0.004 0.000 2.657 306 I HA -0.162 4.008 4.170 -0.000 0.000 0.261 306 I C 1.837 177.956 176.117 0.003 0.000 1.212 306 I CA 1.359 62.662 61.300 0.004 0.000 1.453 306 I CB 0.170 38.172 38.000 0.003 0.000 1.092 306 I HN 0.553 nan 8.210 nan 0.000 0.452 307 G N -0.300 108.501 108.800 0.003 0.000 2.471 307 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 307 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 307 G C 1.072 175.974 174.900 0.002 0.000 1.125 307 G CA 0.666 45.767 45.100 0.002 0.000 0.775 307 G HN 0.398 nan 8.290 nan 0.000 0.548 308 D N -0.115 120.288 120.400 0.004 0.000 2.340 308 D HA 0.046 4.686 4.640 -0.000 0.000 0.217 308 D C 1.370 177.673 176.300 0.005 0.000 1.081 308 D CA 0.003 54.006 54.000 0.004 0.000 0.842 308 D CB 0.463 41.266 40.800 0.005 0.000 0.934 308 D HN 0.257 nan 8.370 nan 0.000 0.511 309 D N 1.480 121.883 120.400 0.005 0.000 2.123 309 D HA -0.160 4.479 4.640 -0.000 0.000 0.196 309 D C 1.798 178.101 176.300 0.005 0.000 0.992 309 D CA 1.138 55.141 54.000 0.006 0.000 0.833 309 D CB 0.256 41.059 40.800 0.004 0.000 0.954 309 D HN -0.037 nan 8.370 nan 0.000 0.455 310 K N -0.381 120.020 120.400 0.002 0.000 2.281 310 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 310 K C 1.176 177.777 176.600 0.001 0.000 1.046 310 K CA 1.110 57.398 56.287 0.000 0.000 0.938 310 K CB 0.023 32.522 32.500 -0.002 0.000 0.737 310 K HN 0.332 nan 8.250 nan 0.000 0.458 311 K N -1.255 119.147 120.400 0.004 0.000 2.514 311 K HA 0.250 4.569 4.320 -0.000 0.000 0.207 311 K C 0.721 177.327 176.600 0.011 0.000 1.035 311 K CA 0.122 56.412 56.287 0.006 0.000 1.113 311 K CB 1.191 33.694 32.500 0.005 0.000 0.846 311 K HN -0.100 nan 8.250 nan 0.000 0.491 312 A N 0.889 123.717 122.820 0.013 0.000 2.275 312 A HA 0.125 4.445 4.320 -0.000 0.000 0.212 312 A C 0.166 177.767 177.584 0.030 0.000 1.201 312 A CA 0.232 52.281 52.037 0.020 0.000 0.843 312 A CB 0.128 19.140 19.000 0.019 0.000 0.873 312 A HN 0.250 nan 8.150 nan 0.000 0.492 313 T N 0.914 115.484 114.554 0.027 0.000 2.815 313 T HA 0.474 4.824 4.350 -0.000 0.000 0.289 313 T C -0.266 174.458 174.700 0.040 0.000 1.000 313 T CA -0.454 61.668 62.100 0.038 0.000 0.958 313 T CB 1.279 70.159 68.868 0.020 0.000 0.944 313 T HN 0.368 nan 8.240 nan 0.000 0.442 314 R N 1.333 121.888 120.500 0.091 0.000 2.536 314 R HA 0.824 5.164 4.340 -0.000 0.000 0.279 314 R C -0.805 175.532 176.300 0.062 0.000 1.001 314 R CA -0.834 55.334 56.100 0.113 0.000 1.027 314 R CB 1.813 32.254 30.300 0.235 0.000 1.096 314 R HN 0.396 nan 8.270 nan 0.000 0.502 315 V N 0.681 120.472 119.914 -0.204 0.000 3.007 315 V HA 0.924 5.044 4.120 -0.000 0.000 0.311 315 V C -0.656 174.743 176.094 -1.158 0.000 1.120 315 V CA -0.111 61.829 62.300 -0.601 0.000 0.980 315 V CB 2.009 33.621 31.823 -0.351 0.000 1.033 315 V HN 0.939 nan 8.190 nan 0.000 0.429 316 G N 4.175 111.832 108.800 -1.905 0.000 2.489 316 G HA2 0.587 4.547 3.960 -0.000 0.000 0.305 316 G HA3 0.587 4.547 3.960 -0.000 0.000 0.305 316 G C -1.566 172.555 174.900 -1.298 0.000 1.311 316 G CA -0.129 44.031 45.100 -1.566 0.000 0.813 316 G HN 1.545 nan 8.290 nan 0.000 0.480 317 I N -2.599 117.703 120.570 -0.446 0.000 2.957 317 I HA 0.885 5.054 4.170 -0.000 0.000 0.310 317 I C -1.136 175.188 176.117 0.346 0.000 1.063 317 I CA -1.171 60.082 61.300 -0.078 0.000 1.033 317 I CB 2.679 40.664 38.000 -0.024 0.000 1.230 317 I HN 0.327 nan 8.210 nan 0.000 0.447 318 N N 3.338 122.251 118.700 0.355 0.000 2.503 318 N HA 0.520 5.260 4.740 -0.000 0.000 0.287 318 N C -1.688 173.840 175.510 0.031 0.000 1.096 318 N CA -0.290 52.893 53.050 0.223 0.000 0.936 318 N CB 2.317 41.047 38.487 0.405 0.000 1.570 318 N HN 0.658 nan 8.380 nan 0.000 0.504 319 I N 3.214 123.719 120.570 -0.107 0.000 2.339 319 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 319 I C -0.574 175.465 176.117 -0.131 0.000 0.994 319 I CA -0.582 60.718 61.300 -0.001 0.000 1.191 319 I CB 0.705 38.746 38.000 0.068 0.000 1.343 319 I HN 0.265 nan 8.210 nan 0.000 0.458 320 F N 3.322 123.394 119.950 0.204 0.000 2.492 320 F HA 0.622 5.150 4.527 0.001 0.000 0.327 320 F C 0.626 176.630 175.800 0.339 0.000 1.079 320 F CA -0.582 57.556 58.000 0.230 0.000 0.967 320 F CB 2.153 41.239 39.000 0.143 0.000 1.169 320 F HN 0.363 nan 8.300 nan 0.000 0.472 321 T N -1.146 113.757 114.554 0.582 0.000 2.906 321 T HA 0.522 4.872 4.350 -0.000 0.000 0.295 321 T C -0.492 174.435 174.700 0.379 0.000 1.075 321 T CA -1.218 61.167 62.100 0.474 0.000 1.005 321 T CB 1.638 70.651 68.868 0.242 0.000 1.136 321 T HN 0.555 nan 8.240 nan 0.000 0.498 322 R N 0.841 121.365 120.500 0.039 0.000 2.489 322 R HA 0.321 4.661 4.340 -0.000 0.000 0.287 322 R C 0.245 176.436 176.300 -0.182 0.000 1.053 322 R CA -0.521 55.351 56.100 -0.379 0.000 1.036 322 R CB 0.247 30.241 30.300 -0.511 0.000 0.966 322 R HN 0.585 nan 8.270 nan 0.000 0.432 323 L N 0.000 121.095 121.223 -0.213 0.000 2.949 323 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 323 L CA 0.000 54.772 54.840 -0.113 0.000 0.813 323 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502