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 3i38_1_D DATA FIRST_RESID 200 DATA SEQUENCE HPLFDIVGHN LEIVLPLAPW EAALGAKVTV PTLKESILLT VPPGSQAGQR DATA SEQUENCE LRIKGKGLVS KTHTGDLFAV IKIVXPTKPD EKARELWQQL AAAEASFDPR DATA SEQUENCE KTW 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 200 H HA 0.000 nan 4.556 nan 0.000 0.296 200 H C 0.000 175.301 175.328 -0.046 0.000 0.993 200 H CA 0.000 56.030 56.048 -0.029 0.000 1.023 200 H CB 0.000 29.740 29.762 -0.036 0.000 1.292 201 P HA 0.201 nan 4.420 nan 0.000 0.271 201 P C 1.210 178.476 177.300 -0.056 0.000 1.216 201 P CA -0.534 62.572 63.100 0.010 0.000 0.776 201 P CB 1.391 33.111 31.700 0.035 0.000 0.881 202 L N 0.566 121.649 121.223 -0.233 0.000 2.341 202 L HA 0.100 4.443 4.340 0.006 0.000 0.214 202 L C 0.166 176.678 176.870 -0.596 0.000 1.115 202 L CA 0.571 55.095 54.840 -0.526 0.000 0.820 202 L CB -0.215 41.242 42.059 -1.004 0.000 0.944 202 L HN 0.324 nan 8.230 nan 0.000 0.452 203 F N -0.863 119.114 119.950 0.046 0.000 2.495 203 F HA 0.352 4.883 4.527 0.006 0.000 0.327 203 F C 0.041 175.870 175.800 0.048 0.000 1.103 203 F CA -1.458 56.571 58.000 0.047 0.000 0.949 203 F CB 1.026 40.052 39.000 0.044 0.000 1.142 203 F HN -0.273 nan 8.300 nan 0.000 0.457 204 D N 2.681 123.230 120.400 0.248 0.000 2.198 204 D HA 0.413 5.057 4.640 0.006 0.000 0.245 204 D C -0.599 175.797 176.300 0.161 0.000 1.079 204 D CA -0.193 53.902 54.000 0.158 0.000 0.854 204 D CB 1.055 41.922 40.800 0.113 0.000 1.148 204 D HN 0.391 nan 8.370 nan 0.000 0.456 205 I N 3.632 124.273 120.570 0.119 0.000 2.297 205 I HA 0.182 4.356 4.170 0.006 0.000 0.291 205 I C -0.429 175.732 176.117 0.073 0.000 1.033 205 I CA -0.718 60.641 61.300 0.098 0.000 1.253 205 I CB 1.406 39.456 38.000 0.083 0.000 1.396 205 I HN 0.075 nan 8.210 nan 0.000 0.476 206 V N 6.577 126.537 119.914 0.076 0.000 2.289 206 V HA 0.614 4.738 4.120 0.006 0.000 0.272 206 V C 0.771 176.885 176.094 0.034 0.000 1.026 206 V CA -0.138 62.189 62.300 0.045 0.000 0.807 206 V CB 0.164 32.011 31.823 0.040 0.000 1.044 206 V HN 1.124 nan 8.190 nan 0.000 0.443 207 G N 3.877 112.673 108.800 -0.005 0.000 2.531 207 G HA2 -0.314 3.650 3.960 0.006 0.000 0.274 207 G HA3 -0.314 3.650 3.960 0.006 0.000 0.274 207 G C 0.454 175.347 174.900 -0.011 0.000 1.159 207 G CA 0.844 45.890 45.100 -0.090 0.000 0.969 207 G HN 0.767 nan 8.290 nan 0.000 0.554 208 H N 1.756 120.880 119.070 0.090 0.000 2.539 208 H HA 0.207 4.767 4.556 0.006 0.000 0.267 208 H C 0.912 176.298 175.328 0.097 0.000 0.982 208 H CA -0.004 56.109 56.048 0.109 0.000 1.146 208 H CB 0.095 29.982 29.762 0.208 0.000 1.382 208 H HN 0.220 nan 8.280 nan 0.000 0.577 209 N N 0.978 119.804 118.700 0.209 0.000 2.476 209 N HA 0.290 5.033 4.740 0.006 0.000 0.275 209 N C -0.587 175.012 175.510 0.148 0.000 1.190 209 N CA -0.230 52.939 53.050 0.198 0.000 0.977 209 N CB 1.749 40.427 38.487 0.319 0.000 1.200 209 N HN 0.096 nan 8.380 nan 0.000 0.515 210 L N 0.589 121.891 121.223 0.131 0.000 2.354 210 L HA 0.465 4.809 4.340 0.006 0.000 0.269 210 L C -0.012 177.000 176.870 0.236 0.000 1.005 210 L CA -0.577 54.333 54.840 0.116 0.000 0.819 210 L CB 1.874 43.875 42.059 -0.097 0.000 1.311 210 L HN 0.332 nan 8.230 nan 0.000 0.423 211 E N 2.864 123.229 120.200 0.275 0.000 2.248 211 E HA 0.586 4.940 4.350 0.006 0.000 0.267 211 E C -1.357 175.410 176.600 0.279 0.000 0.877 211 E CA -0.594 55.970 56.400 0.273 0.000 0.759 211 E CB 3.548 33.359 29.700 0.186 0.000 1.182 211 E HN 0.380 nan 8.360 nan 0.000 0.418 212 I N 2.259 122.965 120.570 0.227 0.000 2.582 212 I HA 0.288 4.462 4.170 0.006 0.000 0.292 212 I C -1.040 175.114 176.117 0.061 0.000 1.066 212 I CA -1.076 60.294 61.300 0.116 0.000 1.053 212 I CB 1.711 39.779 38.000 0.113 0.000 1.241 212 I HN 0.268 nan 8.210 nan 0.000 0.421 213 V N 7.381 127.298 119.914 0.006 0.000 2.470 213 V HA 0.055 4.179 4.120 0.006 0.000 0.276 213 V C -0.002 176.083 176.094 -0.015 0.000 1.040 213 V CA -0.270 62.028 62.300 -0.004 0.000 1.008 213 V CB 1.046 32.854 31.823 -0.025 0.000 0.990 213 V HN 0.417 nan 8.190 nan 0.000 0.477 214 L N 9.945 131.167 121.223 -0.002 0.000 2.314 214 L HA 0.549 4.893 4.340 0.006 0.000 0.275 214 L C -2.430 174.422 176.870 -0.029 0.000 1.068 214 L CA -2.095 52.739 54.840 -0.009 0.000 0.894 214 L CB 0.852 42.917 42.059 0.009 0.000 1.275 214 L HN 0.373 nan 8.230 nan 0.000 0.432 215 P HA 0.233 nan 4.420 nan 0.000 0.271 215 P C -1.063 176.193 177.300 -0.073 0.000 1.226 215 P CA 0.279 63.343 63.100 -0.060 0.000 0.765 215 P CB 0.625 32.287 31.700 -0.063 0.000 0.835 216 L N 2.151 123.315 121.223 -0.098 0.000 2.381 216 L HA 0.703 5.047 4.340 0.006 0.000 0.268 216 L C 0.433 177.159 176.870 -0.241 0.000 0.997 216 L CA -1.287 53.468 54.840 -0.142 0.000 0.818 216 L CB 2.062 44.051 42.059 -0.117 0.000 1.310 216 L HN 0.283 nan 8.230 nan 0.000 0.416 217 A N 2.993 125.577 122.820 -0.393 0.000 2.386 217 A HA 0.439 4.763 4.320 0.006 0.000 0.248 217 A C -1.828 175.323 177.584 -0.721 0.000 1.082 217 A CA -1.042 50.528 52.037 -0.779 0.000 0.789 217 A CB 0.019 18.158 19.000 -1.436 0.000 1.025 217 A HN 0.610 nan 8.150 nan 0.000 0.490 218 P HA -0.190 nan 4.420 nan 0.000 0.216 218 P C 1.162 178.371 177.300 -0.152 0.000 1.153 218 P CA 2.189 65.145 63.100 -0.240 0.000 0.858 218 P CB -0.196 31.547 31.700 0.072 0.000 0.789 219 W N 0.766 122.080 121.300 0.024 0.000 2.342 219 W HA -0.089 4.575 4.660 0.006 0.000 0.297 219 W C 1.721 178.230 176.519 -0.017 0.000 1.213 219 W CA 0.966 58.296 57.345 -0.025 0.000 1.251 219 W CB -1.814 27.607 29.460 -0.064 0.000 1.136 219 W HN 0.018 nan 8.180 nan 0.000 0.526 220 E N 0.793 120.943 120.200 -0.084 0.000 2.106 220 E HA -0.109 4.244 4.350 0.006 0.000 0.192 220 E C 2.507 179.089 176.600 -0.030 0.000 0.984 220 E CA 1.251 57.638 56.400 -0.022 0.000 0.806 220 E CB -0.398 29.249 29.700 -0.089 0.000 0.750 220 E HN 0.370 nan 8.360 nan 0.000 0.458 221 A N 1.268 124.046 122.820 -0.070 0.000 1.968 221 A HA 0.008 4.332 4.320 0.006 0.000 0.217 221 A C 2.295 179.867 177.584 -0.020 0.000 1.169 221 A CA 1.430 53.440 52.037 -0.044 0.000 0.638 221 A CB -0.339 18.626 19.000 -0.059 0.000 0.812 221 A HN 0.274 nan 8.150 nan 0.000 0.446 222 A N -0.511 122.307 122.820 -0.004 0.000 1.874 222 A HA 0.185 4.509 4.320 0.006 0.000 0.214 222 A C 1.980 179.573 177.584 0.015 0.000 1.189 222 A CA 1.210 53.249 52.037 0.004 0.000 0.615 222 A CB -0.400 18.614 19.000 0.022 0.000 0.830 222 A HN 0.412 nan 8.150 nan 0.000 0.443 223 L N -1.113 120.134 121.223 0.040 0.000 2.509 223 L HA 0.319 4.662 4.340 0.006 0.000 0.222 223 L C 1.138 178.025 176.870 0.028 0.000 1.123 223 L CA 0.420 55.283 54.840 0.037 0.000 0.856 223 L CB -0.392 41.703 42.059 0.060 0.000 0.985 223 L HN 0.623 nan 8.230 nan 0.000 0.456 224 G N 0.046 108.860 108.800 0.024 0.000 2.699 224 G HA2 0.227 4.191 3.960 0.006 0.000 0.686 224 G HA3 0.227 4.191 3.960 0.006 0.000 0.686 224 G C -0.844 174.071 174.900 0.025 0.000 1.301 224 G CA -0.510 44.600 45.100 0.017 0.000 0.816 224 G HN 0.547 nan 8.290 nan 0.000 0.595 225 A N 0.399 123.231 122.820 0.019 0.000 2.567 225 A HA 0.825 5.148 4.320 0.006 0.000 0.291 225 A C -0.786 176.807 177.584 0.016 0.000 1.048 225 A CA -0.330 51.721 52.037 0.023 0.000 0.661 225 A CB 1.165 20.182 19.000 0.029 0.000 1.288 225 A HN 1.118 nan 8.150 nan 0.000 0.424 226 K N 0.903 121.313 120.400 0.017 0.000 2.339 226 K HA 0.635 4.959 4.320 0.006 0.000 0.264 226 K C -1.156 175.452 176.600 0.014 0.000 0.986 226 K CA -0.523 55.772 56.287 0.013 0.000 0.866 226 K CB 2.071 34.579 32.500 0.012 0.000 1.103 226 K HN 0.401 nan 8.250 nan 0.000 0.441 227 V N 1.804 121.725 119.914 0.011 0.000 2.815 227 V HA 0.343 4.467 4.120 0.006 0.000 0.314 227 V C -0.184 175.917 176.094 0.012 0.000 1.064 227 V CA -0.817 61.490 62.300 0.011 0.000 0.952 227 V CB 2.338 34.164 31.823 0.006 0.000 1.020 227 V HN 0.725 nan 8.190 nan 0.000 0.439 228 T N 3.027 117.588 114.554 0.013 0.000 2.733 228 T HA 0.518 4.872 4.350 0.006 0.000 0.294 228 T C -0.386 174.326 174.700 0.019 0.000 0.956 228 T CA -0.227 61.882 62.100 0.015 0.000 0.987 228 T CB 0.995 69.872 68.868 0.015 0.000 0.920 228 T HN 0.359 nan 8.240 nan 0.000 0.470 229 V N 7.378 127.309 119.914 0.027 0.000 2.417 229 V HA 0.405 4.529 4.120 0.006 0.000 0.291 229 V C -2.001 174.135 176.094 0.070 0.000 1.024 229 V CA -2.253 60.073 62.300 0.044 0.000 0.861 229 V CB 1.488 33.342 31.823 0.051 0.000 0.985 229 V HN 0.689 nan 8.190 nan 0.000 0.436 230 P HA 0.301 nan 4.420 nan 0.000 0.274 230 P C -0.291 177.169 177.300 0.268 0.000 1.231 230 P CA 0.113 63.298 63.100 0.143 0.000 0.790 230 P CB 1.148 32.919 31.700 0.119 0.000 0.951 231 T N -1.838 112.844 114.554 0.213 0.000 2.724 231 T HA 0.386 4.740 4.350 0.006 0.000 0.274 231 T C 1.297 176.030 174.700 0.056 0.000 0.984 231 T CA -0.817 61.346 62.100 0.104 0.000 1.024 231 T CB 0.298 69.162 68.868 -0.007 0.000 1.320 231 T HN 0.126 nan 8.240 nan 0.000 0.555 232 L N 0.098 121.233 121.223 -0.146 0.000 2.376 232 L HA 0.117 4.461 4.340 0.006 0.000 0.219 232 L C 1.711 178.571 176.870 -0.015 0.000 1.133 232 L CA 0.738 55.526 54.840 -0.087 0.000 0.816 232 L CB -0.409 41.551 42.059 -0.166 0.000 0.933 232 L HN 0.516 nan 8.230 nan 0.000 0.449 233 K N -0.044 120.346 120.400 -0.018 0.000 4.623 233 K HA 0.222 4.546 4.320 0.006 0.000 0.211 233 K C 0.413 177.021 176.600 0.014 0.000 1.111 233 K CA -0.190 56.094 56.287 -0.006 0.000 1.955 233 K CB -0.394 32.092 32.500 -0.023 0.000 2.808 233 K HN -0.119 nan 8.250 nan 0.000 0.599 234 E N 1.501 121.705 120.200 0.006 0.000 2.250 234 E HA 0.283 4.637 4.350 0.006 0.000 0.269 234 E C -0.549 176.064 176.600 0.021 0.000 1.018 234 E CA -0.434 55.974 56.400 0.015 0.000 0.873 234 E CB 1.120 30.823 29.700 0.005 0.000 1.134 234 E HN 0.093 nan 8.360 nan 0.000 0.403 235 S N 0.840 116.556 115.700 0.027 0.000 2.579 235 S HA 0.311 4.784 4.470 0.006 0.000 0.275 235 S C 0.194 174.804 174.600 0.017 0.000 1.345 235 S CA -0.368 57.850 58.200 0.031 0.000 1.031 235 S CB 0.166 63.384 63.200 0.030 0.000 0.892 235 S HN 0.390 nan 8.310 nan 0.000 0.529 236 I N 2.166 122.747 120.570 0.018 0.000 2.608 236 I HA 0.383 4.557 4.170 0.006 0.000 0.295 236 I C -0.557 175.565 176.117 0.009 0.000 1.049 236 I CA -0.918 60.386 61.300 0.007 0.000 1.063 236 I CB 1.566 39.566 38.000 0.001 0.000 1.248 236 I HN 0.423 nan 8.210 nan 0.000 0.424 237 L N 6.304 127.529 121.223 0.004 0.000 2.281 237 L HA 0.440 4.784 4.340 0.006 0.000 0.285 237 L C -0.772 176.099 176.870 0.002 0.000 1.074 237 L CA -0.183 54.660 54.840 0.005 0.000 0.817 237 L CB 0.867 42.928 42.059 0.003 0.000 1.168 237 L HN 0.482 nan 8.230 nan 0.000 0.434 238 L N 4.998 126.224 121.223 0.005 0.000 2.313 238 L HA 0.587 4.931 4.340 0.006 0.000 0.283 238 L C -0.065 176.809 176.870 0.006 0.000 1.013 238 L CA -0.077 54.765 54.840 0.004 0.000 0.816 238 L CB 1.683 43.747 42.059 0.008 0.000 1.236 238 L HN 0.780 nan 8.230 nan 0.000 0.419 239 T N 2.468 117.025 114.554 0.004 0.000 2.762 239 T HA 0.501 4.855 4.350 0.006 0.000 0.303 239 T C -0.117 174.588 174.700 0.008 0.000 0.977 239 T CA -0.662 61.442 62.100 0.006 0.000 0.961 239 T CB 0.372 69.243 68.868 0.005 0.000 0.944 239 T HN 0.355 nan 8.240 nan 0.000 0.481 240 V N 7.207 127.126 119.914 0.008 0.000 2.427 240 V HA 0.289 4.413 4.120 0.006 0.000 0.268 240 V C -1.881 174.217 176.094 0.007 0.000 1.046 240 V CA -1.676 60.628 62.300 0.007 0.000 0.970 240 V CB 0.412 32.236 31.823 0.002 0.000 1.001 240 V HN 0.766 nan 8.190 nan 0.000 0.476 241 P HA 0.257 nan 4.420 nan 0.000 0.274 241 P C -2.620 174.681 177.300 0.003 0.000 1.237 241 P CA -1.565 61.538 63.100 0.006 0.000 0.793 241 P CB -0.120 31.584 31.700 0.007 0.000 0.977 242 P HA 0.077 nan 4.420 nan 0.000 0.271 242 P C 0.597 177.893 177.300 -0.006 0.000 1.218 242 P CA 0.550 63.650 63.100 -0.000 0.000 0.780 242 P CB 0.172 31.873 31.700 0.001 0.000 0.901 243 G N 1.216 110.008 108.800 -0.013 0.000 2.176 243 G HA2 -0.219 3.745 3.960 0.006 0.000 0.252 243 G HA3 -0.219 3.745 3.960 0.006 0.000 0.252 243 G C 0.257 175.144 174.900 -0.021 0.000 1.024 243 G CA 0.011 45.096 45.100 -0.024 0.000 0.755 243 G HN 0.596 nan 8.290 nan 0.000 0.507 244 S N 0.072 115.763 115.700 -0.016 0.000 2.593 244 S HA 0.553 5.027 4.470 0.006 0.000 0.269 244 S C 0.416 175.005 174.600 -0.018 0.000 1.334 244 S CA -0.238 57.956 58.200 -0.011 0.000 1.015 244 S CB 1.308 64.504 63.200 -0.007 0.000 0.912 244 S HN 0.464 nan 8.310 nan 0.000 0.541 245 Q N 0.343 120.138 119.800 -0.010 0.000 2.359 245 Q HA 0.578 4.922 4.340 0.006 0.000 0.275 245 Q C -0.430 175.567 176.000 -0.005 0.000 1.082 245 Q CA -0.867 54.931 55.803 -0.008 0.000 0.849 245 Q CB 1.777 30.516 28.738 0.001 0.000 1.377 245 Q HN 0.764 nan 8.270 nan 0.000 0.452 246 A N -0.119 122.700 122.820 -0.003 0.000 2.511 246 A HA 0.432 4.755 4.320 0.006 0.000 0.242 246 A C 1.143 178.728 177.584 0.003 0.000 1.069 246 A CA 1.122 53.157 52.037 -0.003 0.000 0.763 246 A CB -0.595 18.404 19.000 -0.001 0.000 1.001 246 A HN 0.997 nan 8.150 nan 0.000 0.498 247 G N 1.043 109.844 108.800 0.002 0.000 2.234 247 G HA2 -0.265 3.699 3.960 0.006 0.000 0.260 247 G HA3 -0.265 3.699 3.960 0.006 0.000 0.260 247 G C 0.356 175.262 174.900 0.010 0.000 0.987 247 G CA 0.592 45.695 45.100 0.005 0.000 0.625 247 G HN 0.971 nan 8.290 nan 0.000 0.532 248 Q N 0.708 120.516 119.800 0.014 0.000 2.300 248 Q HA 0.360 4.704 4.340 0.006 0.000 0.280 248 Q C 0.538 176.564 176.000 0.043 0.000 1.033 248 Q CA 0.294 56.111 55.803 0.024 0.000 0.903 248 Q CB 0.375 29.127 28.738 0.022 0.000 1.195 248 Q HN 0.469 nan 8.270 nan 0.000 0.386 249 R N 2.745 123.280 120.500 0.057 0.000 2.254 249 R HA 0.386 4.730 4.340 0.006 0.000 0.318 249 R C -0.670 175.733 176.300 0.172 0.000 1.031 249 R CA -0.316 55.854 56.100 0.116 0.000 0.905 249 R CB 0.698 31.037 30.300 0.064 0.000 1.050 249 R HN 0.429 nan 8.270 nan 0.000 0.456 250 L N 3.438 124.772 121.223 0.185 0.000 2.305 250 L HA 0.471 4.815 4.340 0.006 0.000 0.284 250 L C 0.242 177.192 176.870 0.133 0.000 1.013 250 L CA -0.679 54.240 54.840 0.133 0.000 0.819 250 L CB 1.626 43.728 42.059 0.070 0.000 1.227 250 L HN 0.433 nan 8.230 nan 0.000 0.417 251 R N 4.367 124.906 120.500 0.064 0.000 2.308 251 R HA 0.525 4.869 4.340 0.006 0.000 0.305 251 R C -0.927 175.238 176.300 -0.225 0.000 1.053 251 R CA -0.413 55.555 56.100 -0.220 0.000 0.957 251 R CB 0.752 30.966 30.300 -0.143 0.000 1.022 251 R HN 0.604 nan 8.270 nan 0.000 0.461 252 I N 5.367 125.743 120.570 -0.323 0.000 2.428 252 I HA 0.169 4.343 4.170 0.006 0.000 0.279 252 I C 0.095 176.069 176.117 -0.239 0.000 1.040 252 I CA -0.648 60.532 61.300 -0.199 0.000 1.171 252 I CB 1.344 39.268 38.000 -0.127 0.000 1.312 252 I HN 0.494 nan 8.210 nan 0.000 0.470 253 K N 5.101 125.389 120.400 -0.187 0.000 2.472 253 K HA 0.136 4.460 4.320 0.006 0.000 0.280 253 K C 1.188 177.706 176.600 -0.137 0.000 1.028 253 K CA 1.176 57.366 56.287 -0.162 0.000 1.045 253 K CB 0.346 32.784 32.500 -0.104 0.000 0.902 253 K HN 0.888 nan 8.250 nan 0.000 0.478 254 G N 3.720 112.432 108.800 -0.146 0.000 2.162 254 G HA2 -0.224 3.739 3.960 0.006 0.000 0.260 254 G HA3 -0.224 3.739 3.960 0.006 0.000 0.260 254 G C 0.341 175.160 174.900 -0.135 0.000 0.976 254 G CA 0.232 45.250 45.100 -0.136 0.000 0.655 254 G HN 0.629 nan 8.290 nan 0.000 0.533 255 K N 0.840 121.153 120.400 -0.145 0.000 2.493 255 K HA 0.337 4.660 4.320 0.006 0.000 0.207 255 K C 1.501 178.001 176.600 -0.166 0.000 1.033 255 K CA 0.539 56.741 56.287 -0.142 0.000 1.161 255 K CB 0.479 32.905 32.500 -0.123 0.000 0.873 255 K HN 0.476 nan 8.250 nan 0.000 0.491 256 G N 0.271 108.985 108.800 -0.143 0.000 2.574 256 G HA2 0.371 4.335 3.960 0.006 0.000 0.248 256 G HA3 0.371 4.335 3.960 0.006 0.000 0.248 256 G C -0.334 174.496 174.900 -0.117 0.000 1.422 256 G CA -0.727 44.304 45.100 -0.115 0.000 1.051 256 G HN 0.126 nan 8.290 nan 0.000 0.560 257 L N 0.169 121.356 121.223 -0.061 0.000 2.380 257 L HA 0.240 4.584 4.340 0.006 0.000 0.273 257 L C -0.149 176.658 176.870 -0.106 0.000 1.138 257 L CA -0.517 54.285 54.840 -0.063 0.000 0.832 257 L CB 1.508 43.572 42.059 0.008 0.000 1.124 257 L HN -0.001 nan 8.230 nan 0.000 0.454 258 V N 3.303 123.149 119.914 -0.115 0.000 2.339 258 V HA 0.127 4.251 4.120 0.006 0.000 0.261 258 V C 0.521 176.530 176.094 -0.142 0.000 1.058 258 V CA 0.093 62.312 62.300 -0.135 0.000 0.897 258 V CB 0.819 32.581 31.823 -0.103 0.000 1.052 258 V HN 0.881 nan 8.190 nan 0.000 0.480 259 S N 3.716 119.281 115.700 -0.225 0.000 2.647 259 S HA 0.314 4.788 4.470 0.006 0.000 0.284 259 S C 1.416 175.930 174.600 -0.143 0.000 1.134 259 S CA -0.359 57.694 58.200 -0.245 0.000 1.027 259 S CB 1.143 63.966 63.200 -0.628 0.000 1.180 259 S HN 0.750 nan 8.310 nan 0.000 0.521 260 K N -0.589 119.752 120.400 -0.099 0.000 2.147 260 K HA -0.063 4.260 4.320 0.006 0.000 0.205 260 K C 0.823 177.408 176.600 -0.026 0.000 1.049 260 K CA 1.828 58.091 56.287 -0.041 0.000 0.936 260 K CB -0.224 32.271 32.500 -0.008 0.000 0.722 260 K HN 0.770 nan 8.250 nan 0.000 0.446 261 T N -3.669 110.874 114.554 -0.017 0.000 3.407 261 T HA 0.121 4.475 4.350 0.006 0.000 0.308 261 T C -0.364 174.381 174.700 0.074 0.000 0.919 261 T CA -0.759 61.352 62.100 0.020 0.000 0.960 261 T CB -0.045 68.845 68.868 0.036 0.000 1.193 261 T HN 0.187 nan 8.240 nan 0.000 0.568 262 H N 0.252 119.255 119.070 -0.111 0.000 3.085 262 H HA 0.470 5.029 4.556 0.006 0.000 0.356 262 H C -1.869 173.370 175.328 -0.149 0.000 1.178 262 H CA -0.194 55.799 56.048 -0.092 0.000 1.214 262 H CB 2.346 32.092 29.762 -0.027 0.000 1.881 262 H HN 0.072 nan 8.280 nan 0.000 0.538 263 T N 3.157 117.321 114.554 -0.650 0.000 2.792 263 T HA 0.410 4.763 4.350 0.006 0.000 0.280 263 T C 0.534 174.871 174.700 -0.604 0.000 0.990 263 T CA -0.173 61.647 62.100 -0.467 0.000 0.960 263 T CB 1.328 70.033 68.868 -0.271 0.000 0.939 263 T HN 0.675 nan 8.240 nan 0.000 0.439 264 G N 1.914 110.556 108.800 -0.262 0.000 2.563 264 G HA2 0.516 4.480 3.960 0.006 0.000 0.283 264 G HA3 0.516 4.480 3.960 0.006 0.000 0.283 264 G C -0.774 174.078 174.900 -0.079 0.000 1.309 264 G CA -0.510 44.564 45.100 -0.043 0.000 1.022 264 G HN 0.563 nan 8.290 nan 0.000 0.501 265 D N -1.277 119.104 120.400 -0.031 0.000 2.392 265 D HA 0.474 5.118 4.640 0.006 0.000 0.246 265 D C -0.643 175.546 176.300 -0.185 0.000 1.013 265 D CA -0.373 53.512 54.000 -0.190 0.000 0.993 265 D CB 2.313 42.882 40.800 -0.385 0.000 1.219 265 D HN 0.192 nan 8.370 nan 0.000 0.538 266 L N 0.589 121.638 121.223 -0.290 0.000 2.317 266 L HA 0.539 4.882 4.340 0.006 0.000 0.281 266 L C -1.571 175.112 176.870 -0.312 0.000 1.024 266 L CA -0.362 54.383 54.840 -0.159 0.000 0.810 266 L CB 0.777 42.776 42.059 -0.099 0.000 1.240 266 L HN 0.183 nan 8.230 nan 0.000 0.427 267 F N 4.009 123.994 119.950 0.059 0.000 2.477 267 F HA 0.698 5.229 4.527 0.006 0.000 0.335 267 F C 0.328 176.168 175.800 0.066 0.000 1.130 267 F CA -0.598 57.434 58.000 0.053 0.000 0.948 267 F CB 1.878 40.905 39.000 0.045 0.000 1.154 267 F HN 0.632 nan 8.300 nan 0.000 0.439 268 A N 3.607 126.547 122.820 0.200 0.000 2.269 268 A HA 0.664 4.988 4.320 0.006 0.000 0.302 268 A C -0.802 176.857 177.584 0.126 0.000 1.266 268 A CA -0.514 51.603 52.037 0.133 0.000 0.894 268 A CB 0.204 19.253 19.000 0.081 0.000 1.147 268 A HN 0.535 nan 8.150 nan 0.000 0.537 269 V N 5.504 125.477 119.914 0.098 0.000 2.328 269 V HA 0.197 4.321 4.120 0.006 0.000 0.278 269 V C 0.359 176.472 176.094 0.032 0.000 1.021 269 V CA -0.323 62.016 62.300 0.066 0.000 0.838 269 V CB 0.714 32.570 31.823 0.056 0.000 0.999 269 V HN 0.772 nan 8.190 nan 0.000 0.447 270 I N 4.795 125.379 120.570 0.023 0.000 2.752 270 I HA 0.115 4.289 4.170 0.006 0.000 0.289 270 I C 0.460 176.571 176.117 -0.010 0.000 1.197 270 I CA 0.593 61.894 61.300 0.001 0.000 1.432 270 I CB 0.257 38.256 38.000 -0.002 0.000 1.359 270 I HN 0.582 nan 8.210 nan 0.000 0.571 271 K N 7.240 127.625 120.400 -0.025 0.000 2.541 271 K HA 0.422 4.746 4.320 0.006 0.000 0.250 271 K C -1.114 175.455 176.600 -0.052 0.000 0.950 271 K CA -0.758 55.510 56.287 -0.032 0.000 0.805 271 K CB 1.304 33.785 32.500 -0.032 0.000 1.166 271 K HN 0.376 nan 8.250 nan 0.000 0.430 272 I N 5.611 126.148 120.570 -0.055 0.000 2.371 272 I HA 0.157 4.331 4.170 0.006 0.000 0.290 272 I C 0.626 176.694 176.117 -0.082 0.000 1.028 272 I CA -0.390 60.862 61.300 -0.080 0.000 1.345 272 I CB 0.623 38.583 38.000 -0.067 0.000 1.407 272 I HN 0.439 nan 8.210 nan 0.000 0.501 276 T N -2.195 112.403 114.554 0.073 0.000 2.729 276 T HA 0.319 4.673 4.350 0.006 0.000 0.298 276 T C 0.474 175.207 174.700 0.056 0.000 1.013 276 T CA -0.751 61.377 62.100 0.047 0.000 0.957 276 T CB 0.204 69.096 68.868 0.039 0.000 1.130 276 T HN 0.488 nan 8.240 nan 0.000 0.526 277 K N 2.555 122.977 120.400 0.037 0.000 2.434 277 K HA -0.028 4.296 4.320 0.006 0.000 0.266 277 K C -2.043 174.600 176.600 0.071 0.000 1.096 277 K CA -0.472 55.838 56.287 0.038 0.000 1.182 277 K CB -0.281 32.237 32.500 0.029 0.000 0.813 277 K HN 0.485 nan 8.250 nan 0.000 0.490 278 P HA 0.008 nan 4.420 nan 0.000 0.276 278 P C -0.679 176.689 177.300 0.114 0.000 1.230 278 P CA -0.406 62.790 63.100 0.160 0.000 0.776 278 P CB 0.752 32.606 31.700 0.258 0.000 0.888 279 D N 1.385 121.844 120.400 0.098 0.000 2.376 279 D HA -0.014 4.630 4.640 0.006 0.000 0.268 279 D C 1.229 177.569 176.300 0.066 0.000 1.252 279 D CA -0.181 53.858 54.000 0.065 0.000 1.041 279 D CB -0.095 40.733 40.800 0.045 0.000 1.109 279 D HN 0.309 nan 8.370 nan 0.000 0.552 280 E N -0.086 120.140 120.200 0.043 0.000 2.026 280 E HA -0.306 4.047 4.350 0.006 0.000 0.206 280 E C 1.766 178.385 176.600 0.033 0.000 1.028 280 E CA 2.268 58.689 56.400 0.035 0.000 0.845 280 E CB -0.310 29.402 29.700 0.020 0.000 0.772 280 E HN 0.347 nan 8.360 nan 0.000 0.462 281 K N 0.060 120.467 120.400 0.013 0.000 2.097 281 K HA 0.009 4.333 4.320 0.006 0.000 0.206 281 K C 1.863 178.455 176.600 -0.012 0.000 1.049 281 K CA 1.611 57.892 56.287 -0.010 0.000 0.933 281 K CB -0.801 31.678 32.500 -0.035 0.000 0.717 281 K HN 0.232 nan 8.250 nan 0.000 0.442 282 A N 0.861 123.692 122.820 0.019 0.000 1.877 282 A HA -0.153 4.171 4.320 0.006 0.000 0.216 282 A C 2.127 179.820 177.584 0.182 0.000 1.186 282 A CA 1.671 53.733 52.037 0.042 0.000 0.620 282 A CB -0.500 18.585 19.000 0.142 0.000 0.822 282 A HN 0.362 nan 8.150 nan 0.000 0.443 283 R N -0.276 120.356 120.500 0.221 0.000 2.127 283 R HA -0.167 4.177 4.340 0.006 0.000 0.238 283 R C 2.084 178.492 176.300 0.181 0.000 1.134 283 R CA 1.652 57.901 56.100 0.248 0.000 0.975 283 R CB -0.329 30.056 30.300 0.143 0.000 0.865 283 R HN 0.705 nan 8.270 nan 0.000 0.447 284 E N 0.594 120.848 120.200 0.090 0.000 2.047 284 E HA -0.152 4.201 4.350 0.006 0.000 0.191 284 E C 2.089 178.707 176.600 0.031 0.000 0.987 284 E CA 0.970 57.400 56.400 0.050 0.000 0.799 284 E CB -0.078 29.631 29.700 0.014 0.000 0.752 284 E HN 0.270 nan 8.360 nan 0.000 0.449 285 L N -0.501 120.700 121.223 -0.037 0.000 2.046 285 L HA -0.176 4.168 4.340 0.006 0.000 0.208 285 L C 2.298 179.127 176.870 -0.068 0.000 1.077 285 L CA 1.265 56.031 54.840 -0.124 0.000 0.747 285 L CB -0.465 41.429 42.059 -0.276 0.000 0.896 285 L HN 0.282 nan 8.230 nan 0.000 0.432 286 W N 0.027 121.339 121.300 0.019 0.000 2.338 286 W HA -0.263 4.398 4.660 0.002 0.000 0.304 286 W C 2.880 179.418 176.519 0.031 0.000 1.212 286 W CA 0.782 58.150 57.345 0.038 0.000 1.264 286 W CB -0.176 29.312 29.460 0.047 0.000 1.142 286 W HN 0.157 nan 8.180 nan 0.000 0.512 287 Q N 0.681 120.639 119.800 0.263 0.000 2.061 287 Q HA -0.240 4.103 4.340 0.006 0.000 0.204 287 Q C 2.000 178.069 176.000 0.116 0.000 0.984 287 Q CA 2.020 57.919 55.803 0.159 0.000 0.846 287 Q CB -0.554 28.249 28.738 0.109 0.000 0.902 287 Q HN 0.369 nan 8.270 nan 0.000 0.421 288 Q N -0.860 118.989 119.800 0.082 0.000 2.170 288 Q HA -0.127 4.217 4.340 0.006 0.000 0.203 288 Q C 1.825 177.858 176.000 0.057 0.000 0.976 288 Q CA 1.053 56.884 55.803 0.047 0.000 0.858 288 Q CB -0.064 28.679 28.738 0.009 0.000 0.907 288 Q HN 0.282 nan 8.270 nan 0.000 0.433 289 L N 0.117 121.392 121.223 0.088 0.000 2.109 289 L HA -0.023 4.321 4.340 0.006 0.000 0.207 289 L C 2.110 179.059 176.870 0.133 0.000 1.086 289 L CA 1.461 56.362 54.840 0.103 0.000 0.760 289 L CB -0.582 41.559 42.059 0.137 0.000 0.910 289 L HN 0.114 nan 8.230 nan 0.000 0.437 290 A N -0.817 122.098 122.820 0.159 0.000 1.933 290 A HA -0.095 4.229 4.320 0.006 0.000 0.218 290 A C 2.412 180.054 177.584 0.098 0.000 1.175 290 A CA 1.604 53.723 52.037 0.136 0.000 0.628 290 A CB -0.873 18.202 19.000 0.126 0.000 0.814 290 A HN 0.460 nan 8.150 nan 0.000 0.444 291 A N -0.300 122.567 122.820 0.079 0.000 1.897 291 A HA 0.273 4.596 4.320 0.006 0.000 0.215 291 A C 2.444 180.058 177.584 0.050 0.000 1.181 291 A CA 1.733 53.804 52.037 0.057 0.000 0.620 291 A CB -0.853 18.174 19.000 0.045 0.000 0.821 291 A HN 0.986 nan 8.150 nan 0.000 0.443 292 A N -0.909 121.940 122.820 0.048 0.000 2.014 292 A HA 0.014 4.338 4.320 0.006 0.000 0.218 292 A C 1.583 179.193 177.584 0.043 0.000 1.163 292 A CA 1.699 53.757 52.037 0.036 0.000 0.652 292 A CB -0.147 18.866 19.000 0.023 0.000 0.808 292 A HN 0.379 nan 8.150 nan 0.000 0.449 293 E N -0.723 119.516 120.200 0.064 0.000 2.651 293 E HA 0.565 4.919 4.350 0.006 0.000 0.213 293 E C 1.143 177.821 176.600 0.130 0.000 1.028 293 E CA 0.374 56.823 56.400 0.083 0.000 1.183 293 E CB -0.205 29.537 29.700 0.070 0.000 1.188 293 E HN 0.379 nan 8.360 nan 0.000 0.444 294 A N -0.050 122.827 122.820 0.095 0.000 1.940 294 A HA -0.197 4.127 4.320 0.006 0.000 0.219 294 A C 2.105 179.742 177.584 0.089 0.000 1.176 294 A CA 1.865 53.953 52.037 0.085 0.000 0.631 294 A CB -0.477 18.557 19.000 0.057 0.000 0.814 294 A HN 0.400 nan 8.150 nan 0.000 0.446 295 S N -1.630 114.128 115.700 0.097 0.000 2.561 295 S HA 0.104 4.578 4.470 0.006 0.000 0.225 295 S C 0.406 175.086 174.600 0.134 0.000 0.977 295 S CA -0.236 58.017 58.200 0.088 0.000 0.926 295 S CB -0.527 62.717 63.200 0.075 0.000 0.769 295 S HN 0.365 nan 8.310 nan 0.000 0.533 296 F N 3.818 123.768 119.950 -0.000 0.000 2.502 296 F HA 0.397 4.927 4.527 0.004 0.000 0.371 296 F C -0.112 175.674 175.800 -0.023 0.000 1.083 296 F CA -1.379 56.616 58.000 -0.009 0.000 1.174 296 F CB 0.384 39.383 39.000 -0.001 0.000 1.096 296 F HN 0.001 nan 8.300 nan 0.000 0.545 297 D N 9.300 129.361 120.400 -0.564 0.000 2.472 297 D HA 0.296 4.939 4.640 0.006 0.000 0.234 297 D C -1.674 174.086 176.300 -0.901 0.000 1.088 297 D CA -2.418 51.230 54.000 -0.585 0.000 0.882 297 D CB 1.292 41.921 40.800 -0.284 0.000 1.037 297 D HN 0.288 nan 8.370 nan 0.000 0.520 298 P HA -0.106 nan 4.420 nan 0.000 0.221 298 P C 0.264 177.244 177.300 -0.533 0.000 1.145 298 P CA 0.545 63.135 63.100 -0.849 0.000 0.795 298 P CB 0.367 31.748 31.700 -0.531 0.000 0.775 299 R N -0.050 120.132 120.500 -0.530 0.000 3.335 299 R HA 0.222 4.565 4.340 0.006 0.000 0.337 299 R C 1.689 177.751 176.300 -0.397 0.000 1.283 299 R CA -0.242 55.486 56.100 -0.620 0.000 1.246 299 R CB 0.139 29.997 30.300 -0.737 0.000 1.464 299 R HN 0.075 nan 8.270 nan 0.000 0.607 300 K N 0.211 120.434 120.400 -0.296 0.000 2.097 300 K HA -0.080 4.244 4.320 0.006 0.000 0.205 300 K C 1.149 177.709 176.600 -0.066 0.000 1.050 300 K CA 1.499 57.694 56.287 -0.154 0.000 0.938 300 K CB 0.261 32.689 32.500 -0.121 0.000 0.718 300 K HN 0.093 nan 8.250 nan 0.000 0.442 301 T N 0.913 115.422 114.554 -0.074 0.000 2.721 301 T HA -0.176 4.178 4.350 0.006 0.000 0.268 301 T C 0.532 175.385 174.700 0.255 0.000 1.038 301 T CA 1.294 63.441 62.100 0.077 0.000 1.145 301 T CB -0.178 68.763 68.868 0.122 0.000 0.858 301 T HN 0.248 nan 8.240 nan 0.000 0.459 302 W N 0.000 121.278 121.300 -0.037 0.000 2.388 302 W HA 0.000 4.664 4.660 0.006 0.000 0.303 302 W CA 0.000 57.325 57.345 -0.032 0.000 1.226 302 W CB 0.000 29.439 29.460 -0.035 0.000 1.126 302 W HN 0.000 nan 8.180 nan 0.000 0.535