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_H DATA FIRST_RESID 202 DATA SEQUENCE LFDIVGHNLE IVLPLAPWEA ALGAKVTVPT LKESILLTVP PGSQAGQRLR DATA SEQUENCE IKGKGLVXXT HTGDLFAVIK IVXPTKPDEK ARELWQQLAA AEASFDPRKT DATA SEQUENCE W 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 202 L HA 0.000 nan 4.340 nan 0.000 0.249 202 L C 0.000 176.583 176.870 -0.479 0.000 1.165 202 L CA 0.000 54.619 54.840 -0.369 0.000 0.813 202 L CB 0.000 41.722 42.059 -0.562 0.000 0.961 203 F N 1.253 121.215 119.950 0.020 0.000 2.493 203 F HA 0.560 5.088 4.527 0.001 0.000 0.329 203 F C 0.007 175.823 175.800 0.026 0.000 1.126 203 F CA -1.245 56.771 58.000 0.028 0.000 0.937 203 F CB 1.290 40.308 39.000 0.031 0.000 1.146 203 F HN -0.145 nan 8.300 nan 0.000 0.442 204 D N 3.661 124.202 120.400 0.236 0.000 2.249 204 D HA 0.349 4.990 4.640 0.002 0.000 0.246 204 D C -0.433 175.947 176.300 0.134 0.000 1.114 204 D CA -0.119 53.964 54.000 0.138 0.000 0.854 204 D CB 0.845 41.701 40.800 0.093 0.000 1.132 204 D HN 0.402 nan 8.370 nan 0.000 0.461 205 I N 3.500 124.122 120.570 0.087 0.000 2.325 205 I HA 0.201 4.372 4.170 0.002 0.000 0.291 205 I C -0.306 175.829 176.117 0.030 0.000 1.019 205 I CA -0.787 60.545 61.300 0.054 0.000 1.302 205 I CB 1.547 39.566 38.000 0.032 0.000 1.401 205 I HN 0.064 nan 8.210 nan 0.000 0.485 206 V N 6.547 126.480 119.914 0.031 0.000 2.340 206 V HA 0.597 4.718 4.120 0.002 0.000 0.277 206 V C 0.727 176.824 176.094 0.005 0.000 1.017 206 V CA 0.039 62.343 62.300 0.006 0.000 0.820 206 V CB 0.440 32.258 31.823 -0.008 0.000 1.028 206 V HN 1.150 nan 8.190 nan 0.000 0.436 207 G N 4.175 112.954 108.800 -0.034 0.000 2.536 207 G HA2 -0.328 3.633 3.960 0.002 0.000 0.280 207 G HA3 -0.328 3.633 3.960 0.002 0.000 0.280 207 G C 0.477 175.314 174.900 -0.106 0.000 1.152 207 G CA 0.946 46.002 45.100 -0.074 0.000 0.970 207 G HN 0.776 nan 8.290 nan 0.000 0.549 208 H N 2.033 121.140 119.070 0.063 0.000 2.539 208 H HA 0.278 4.835 4.556 0.001 0.000 0.269 208 H C 0.939 176.319 175.328 0.086 0.000 0.980 208 H CA 0.200 56.301 56.048 0.088 0.000 1.152 208 H CB 0.121 29.992 29.762 0.182 0.000 1.407 208 H HN 0.250 nan 8.280 nan 0.000 0.564 209 N N 0.731 119.547 118.700 0.195 0.000 2.476 209 N HA 0.301 5.042 4.740 0.002 0.000 0.275 209 N C -0.685 174.902 175.510 0.128 0.000 1.190 209 N CA -0.262 52.909 53.050 0.202 0.000 0.977 209 N CB 1.710 40.381 38.487 0.306 0.000 1.200 209 N HN 0.093 nan 8.380 nan 0.000 0.515 210 L N 0.675 121.979 121.223 0.135 0.000 2.362 210 L HA 0.470 4.811 4.340 0.002 0.000 0.271 210 L C -0.086 176.927 176.870 0.238 0.000 1.002 210 L CA -0.597 54.292 54.840 0.083 0.000 0.818 210 L CB 1.876 43.815 42.059 -0.201 0.000 1.298 210 L HN 0.340 nan 8.230 nan 0.000 0.420 211 E N 3.263 123.625 120.200 0.269 0.000 2.266 211 E HA 0.601 4.952 4.350 0.002 0.000 0.268 211 E C -1.265 175.503 176.600 0.280 0.000 0.879 211 E CA -0.651 55.912 56.400 0.273 0.000 0.762 211 E CB 3.574 33.377 29.700 0.173 0.000 1.199 211 E HN 0.397 nan 8.360 nan 0.000 0.422 212 I N 2.131 122.834 120.570 0.221 0.000 2.582 212 I HA 0.288 4.459 4.170 0.002 0.000 0.292 212 I C -1.060 175.097 176.117 0.067 0.000 1.066 212 I CA -1.103 60.268 61.300 0.119 0.000 1.053 212 I CB 1.589 39.656 38.000 0.112 0.000 1.241 212 I HN 0.283 nan 8.210 nan 0.000 0.421 213 V N 7.462 127.388 119.914 0.020 0.000 2.555 213 V HA 0.112 4.233 4.120 0.002 0.000 0.286 213 V C -0.101 175.994 176.094 0.002 0.000 1.044 213 V CA -0.325 61.983 62.300 0.013 0.000 1.026 213 V CB 1.137 32.959 31.823 -0.003 0.000 0.981 213 V HN 0.443 nan 8.190 nan 0.000 0.480 214 L N 9.430 130.658 121.223 0.008 0.000 2.313 214 L HA 0.576 4.917 4.340 0.002 0.000 0.273 214 L C -2.482 174.377 176.870 -0.018 0.000 1.028 214 L CA -2.035 52.804 54.840 -0.002 0.000 0.871 214 L CB 1.287 43.353 42.059 0.011 0.000 1.242 214 L HN 0.392 nan 8.230 nan 0.000 0.434 215 P HA 0.295 nan 4.420 nan 0.000 0.276 215 P C -1.153 176.111 177.300 -0.059 0.000 1.253 215 P CA 0.184 63.259 63.100 -0.042 0.000 0.766 215 P CB 0.634 32.311 31.700 -0.038 0.000 0.845 216 L N 1.998 123.168 121.223 -0.088 0.000 2.422 216 L HA 0.708 5.049 4.340 0.002 0.000 0.264 216 L C 0.259 176.991 176.870 -0.230 0.000 0.984 216 L CA -1.346 53.415 54.840 -0.132 0.000 0.819 216 L CB 2.234 44.228 42.059 -0.108 0.000 1.330 216 L HN 0.259 nan 8.230 nan 0.000 0.410 217 A N 3.069 125.663 122.820 -0.378 0.000 2.371 217 A HA 0.476 4.797 4.320 0.002 0.000 0.257 217 A C -1.636 175.512 177.584 -0.726 0.000 1.089 217 A CA -1.135 50.448 52.037 -0.756 0.000 0.794 217 A CB -0.005 18.216 19.000 -1.299 0.000 1.029 217 A HN 0.613 nan 8.150 nan 0.000 0.488 218 P HA -0.191 nan 4.420 nan 0.000 0.216 218 P C 1.076 178.290 177.300 -0.143 0.000 1.150 218 P CA 2.024 64.973 63.100 -0.252 0.000 0.837 218 P CB -0.250 31.458 31.700 0.012 0.000 0.786 219 W N 1.059 122.386 121.300 0.045 0.000 2.425 219 W HA 0.024 4.685 4.660 0.001 0.000 0.277 219 W C 1.769 178.286 176.519 -0.004 0.000 1.231 219 W CA 0.566 57.909 57.345 -0.003 0.000 1.248 219 W CB -1.732 27.705 29.460 -0.039 0.000 1.117 219 W HN -0.004 nan 8.180 nan 0.000 0.568 220 E N 1.014 121.137 120.200 -0.127 0.000 2.046 220 E HA -0.129 4.222 4.350 0.002 0.000 0.190 220 E C 2.538 179.118 176.600 -0.033 0.000 0.982 220 E CA 1.334 57.710 56.400 -0.040 0.000 0.800 220 E CB -0.439 29.198 29.700 -0.105 0.000 0.756 220 E HN 0.328 nan 8.360 nan 0.000 0.449 221 A N 1.572 124.348 122.820 -0.074 0.000 1.877 221 A HA -0.104 4.216 4.320 0.002 0.000 0.216 221 A C 2.381 179.952 177.584 -0.020 0.000 1.186 221 A CA 1.715 53.724 52.037 -0.046 0.000 0.620 221 A CB -0.639 18.325 19.000 -0.060 0.000 0.822 221 A HN 0.287 nan 8.150 nan 0.000 0.443 222 A N -0.319 122.498 122.820 -0.004 0.000 1.877 222 A HA 0.002 4.323 4.320 0.002 0.000 0.216 222 A C 2.084 179.680 177.584 0.019 0.000 1.186 222 A CA 1.532 53.574 52.037 0.008 0.000 0.620 222 A CB -0.573 18.448 19.000 0.035 0.000 0.822 222 A HN 0.462 nan 8.150 nan 0.000 0.443 223 L N -1.259 119.992 121.223 0.048 0.000 2.418 223 L HA 0.282 4.623 4.340 0.002 0.000 0.218 223 L C 1.193 178.080 176.870 0.029 0.000 1.125 223 L CA 0.358 55.224 54.840 0.043 0.000 0.835 223 L CB -0.789 41.313 42.059 0.071 0.000 0.953 223 L HN 0.644 nan 8.230 nan 0.000 0.454 224 G N 0.005 108.819 108.800 0.023 0.000 2.692 224 G HA2 0.205 4.166 3.960 0.002 0.000 0.686 224 G HA3 0.205 4.166 3.960 0.002 0.000 0.686 224 G C -0.820 174.094 174.900 0.023 0.000 1.243 224 G CA -0.508 44.600 45.100 0.015 0.000 0.782 224 G HN 0.534 nan 8.290 nan 0.000 0.625 225 A N 0.910 123.739 122.820 0.016 0.000 2.586 225 A HA 0.892 5.213 4.320 0.002 0.000 0.290 225 A C -0.682 176.910 177.584 0.013 0.000 1.086 225 A CA -0.486 51.562 52.037 0.020 0.000 0.665 225 A CB 1.378 20.392 19.000 0.023 0.000 1.279 225 A HN 1.018 nan 8.150 nan 0.000 0.423 226 K N 0.710 121.118 120.400 0.014 0.000 2.394 226 K HA 0.624 4.945 4.320 0.002 0.000 0.260 226 K C -1.488 175.118 176.600 0.010 0.000 0.967 226 K CA -0.441 55.852 56.287 0.010 0.000 0.855 226 K CB 2.027 34.533 32.500 0.009 0.000 1.101 226 K HN 0.409 nan 8.250 nan 0.000 0.433 227 V N 2.138 122.056 119.914 0.007 0.000 2.656 227 V HA 0.304 4.425 4.120 0.002 0.000 0.307 227 V C -0.229 175.869 176.094 0.006 0.000 1.051 227 V CA -0.864 61.440 62.300 0.007 0.000 0.893 227 V CB 2.223 34.048 31.823 0.003 0.000 0.999 227 V HN 0.723 nan 8.190 nan 0.000 0.426 228 T N 4.031 118.589 114.554 0.007 0.000 2.771 228 T HA 0.571 4.922 4.350 0.002 0.000 0.291 228 T C -0.267 174.439 174.700 0.010 0.000 0.954 228 T CA -0.219 61.886 62.100 0.008 0.000 1.045 228 T CB 1.191 70.064 68.868 0.008 0.000 0.917 228 T HN 0.379 nan 8.240 nan 0.000 0.484 229 V N 6.607 126.531 119.914 0.017 0.000 2.680 229 V HA 0.512 4.632 4.120 0.002 0.000 0.309 229 V C -2.129 173.992 176.094 0.045 0.000 1.052 229 V CA -2.206 60.110 62.300 0.027 0.000 0.908 229 V CB 2.073 33.917 31.823 0.035 0.000 1.001 229 V HN 0.708 nan 8.190 nan 0.000 0.431 230 P HA 0.477 nan 4.420 nan 0.000 0.281 230 P C -0.682 176.743 177.300 0.209 0.000 1.249 230 P CA -0.154 63.004 63.100 0.096 0.000 0.810 230 P CB 1.413 33.148 31.700 0.060 0.000 1.008 231 T N 1.080 115.747 114.554 0.189 0.000 2.887 231 T HA 0.291 4.642 4.350 0.002 0.000 0.292 231 T C 1.492 176.279 174.700 0.145 0.000 1.087 231 T CA -0.688 61.516 62.100 0.173 0.000 1.009 231 T CB 0.908 69.804 68.868 0.046 0.000 1.203 231 T HN 0.191 nan 8.240 nan 0.000 0.518 232 L N 0.166 121.391 121.223 0.004 0.000 2.351 232 L HA -0.140 4.201 4.340 0.002 0.000 0.220 232 L C 1.785 178.669 176.870 0.023 0.000 1.127 232 L CA 1.580 56.419 54.840 -0.002 0.000 0.786 232 L CB -0.423 41.573 42.059 -0.104 0.000 0.914 232 L HN 0.557 nan 8.230 nan 0.000 0.443 233 K N -0.771 119.640 120.400 0.018 0.000 3.959 233 K HA 0.141 4.462 4.320 0.002 0.000 0.251 233 K C 0.267 176.882 176.600 0.025 0.000 1.293 233 K CA -0.473 55.823 56.287 0.014 0.000 1.563 233 K CB 0.273 32.770 32.500 -0.006 0.000 2.393 233 K HN -0.046 nan 8.250 nan 0.000 0.488 234 E N 1.629 121.838 120.200 0.016 0.000 2.222 234 E HA 0.269 4.620 4.350 0.002 0.000 0.272 234 E C -0.910 175.704 176.600 0.024 0.000 0.982 234 E CA -0.454 55.956 56.400 0.017 0.000 0.842 234 E CB 1.622 31.325 29.700 0.005 0.000 1.144 234 E HN 0.032 nan 8.360 nan 0.000 0.397 235 S N 1.615 117.329 115.700 0.023 0.000 2.564 235 S HA 0.352 4.823 4.470 0.002 0.000 0.278 235 S C 0.390 174.999 174.600 0.014 0.000 1.333 235 S CA -0.358 57.857 58.200 0.024 0.000 1.048 235 S CB 0.079 63.291 63.200 0.019 0.000 0.900 235 S HN 0.399 nan 8.310 nan 0.000 0.505 236 I N 2.394 122.972 120.570 0.014 0.000 2.608 236 I HA 0.276 4.447 4.170 0.002 0.000 0.295 236 I C -0.845 175.274 176.117 0.004 0.000 1.049 236 I CA -0.963 60.339 61.300 0.004 0.000 1.063 236 I CB 1.831 39.829 38.000 -0.004 0.000 1.248 236 I HN 0.383 nan 8.210 nan 0.000 0.424 237 L N 7.233 128.456 121.223 -0.000 0.000 2.363 237 L HA 0.293 4.634 4.340 0.002 0.000 0.286 237 L C -0.700 176.168 176.870 -0.002 0.000 1.106 237 L CA -0.042 54.798 54.840 0.001 0.000 0.859 237 L CB 0.399 42.458 42.059 0.000 0.000 1.223 237 L HN 0.422 nan 8.230 nan 0.000 0.446 238 L N 5.597 126.820 121.223 -0.001 0.000 2.265 238 L HA 0.522 4.863 4.340 0.002 0.000 0.288 238 L C 0.256 177.126 176.870 -0.001 0.000 1.058 238 L CA 0.103 54.941 54.840 -0.003 0.000 0.809 238 L CB 1.161 43.219 42.059 -0.001 0.000 1.179 238 L HN 0.778 nan 8.230 nan 0.000 0.429 239 T N 2.842 117.394 114.554 -0.002 0.000 2.806 239 T HA 0.604 4.955 4.350 0.002 0.000 0.290 239 T C -0.271 174.430 174.700 0.001 0.000 0.966 239 T CA -0.698 61.402 62.100 0.000 0.000 1.060 239 T CB 1.016 69.884 68.868 -0.000 0.000 0.927 239 T HN 0.402 nan 8.240 nan 0.000 0.485 240 V N 7.088 127.003 119.914 0.003 0.000 2.350 240 V HA 0.414 4.535 4.120 0.002 0.000 0.276 240 V C -1.843 174.253 176.094 0.003 0.000 1.028 240 V CA -1.938 60.363 62.300 0.002 0.000 0.860 240 V CB 0.905 32.727 31.823 -0.002 0.000 0.990 240 V HN 0.845 nan 8.190 nan 0.000 0.453 241 P HA 0.296 nan 4.420 nan 0.000 0.274 241 P C -2.764 174.536 177.300 -0.000 0.000 1.237 241 P CA -1.920 61.181 63.100 0.002 0.000 0.793 241 P CB 0.131 31.833 31.700 0.003 0.000 0.977 242 P HA 0.044 nan 4.420 nan 0.000 0.269 242 P C 0.925 178.219 177.300 -0.010 0.000 1.209 242 P CA 1.030 64.129 63.100 -0.002 0.000 0.776 242 P CB -0.113 31.587 31.700 -0.001 0.000 0.876 243 G N 0.989 109.778 108.800 -0.018 0.000 2.136 243 G HA2 -0.224 3.737 3.960 0.002 0.000 0.242 243 G HA3 -0.224 3.737 3.960 0.002 0.000 0.242 243 G C 0.302 175.185 174.900 -0.029 0.000 0.989 243 G CA -0.059 45.022 45.100 -0.032 0.000 0.682 243 G HN 0.573 nan 8.290 nan 0.000 0.522 244 S N 0.529 116.216 115.700 -0.022 0.000 2.573 244 S HA 0.464 4.935 4.470 0.002 0.000 0.277 244 S C 0.583 175.169 174.600 -0.023 0.000 1.346 244 S CA -0.052 58.139 58.200 -0.016 0.000 1.034 244 S CB 1.128 64.321 63.200 -0.011 0.000 0.879 244 S HN 0.489 nan 8.310 nan 0.000 0.528 245 Q N 0.378 120.171 119.800 -0.012 0.000 2.333 245 Q HA 0.616 4.957 4.340 0.002 0.000 0.266 245 Q C -0.318 175.679 176.000 -0.005 0.000 1.053 245 Q CA -0.900 54.897 55.803 -0.010 0.000 0.890 245 Q CB 1.431 30.169 28.738 0.001 0.000 1.337 245 Q HN 0.733 nan 8.270 nan 0.000 0.474 246 A N -0.370 122.450 122.820 0.000 0.000 2.401 246 A HA 0.492 4.813 4.320 0.002 0.000 0.259 246 A C 1.024 178.611 177.584 0.006 0.000 1.103 246 A CA 0.766 52.803 52.037 -0.000 0.000 0.789 246 A CB -0.486 18.516 19.000 0.004 0.000 1.035 246 A HN 0.933 nan 8.150 nan 0.000 0.491 247 G N 0.795 109.599 108.800 0.006 0.000 2.184 247 G HA2 -0.296 3.665 3.960 0.002 0.000 0.264 247 G HA3 -0.296 3.665 3.960 0.002 0.000 0.264 247 G C 0.459 175.370 174.900 0.018 0.000 0.975 247 G CA 0.680 45.786 45.100 0.010 0.000 0.642 247 G HN 1.165 nan 8.290 nan 0.000 0.536 248 Q N 0.382 120.194 119.800 0.021 0.000 2.315 248 Q HA 0.366 4.707 4.340 0.002 0.000 0.289 248 Q C 0.419 176.452 176.000 0.055 0.000 1.044 248 Q CA 0.066 55.889 55.803 0.033 0.000 0.920 248 Q CB 0.246 29.000 28.738 0.026 0.000 1.214 248 Q HN 0.498 nan 8.270 nan 0.000 0.392 249 R N 4.395 124.944 120.500 0.081 0.000 2.233 249 R HA 0.311 4.652 4.340 0.002 0.000 0.334 249 R C -0.851 175.567 176.300 0.197 0.000 1.037 249 R CA -0.297 55.894 56.100 0.153 0.000 0.920 249 R CB 0.485 30.870 30.300 0.142 0.000 1.137 249 R HN 0.536 nan 8.270 nan 0.000 0.492 250 L N 4.696 126.010 121.223 0.151 0.000 2.276 250 L HA 0.414 4.755 4.340 0.002 0.000 0.286 250 L C 0.615 177.511 176.870 0.043 0.000 1.061 250 L CA -0.547 54.346 54.840 0.087 0.000 0.807 250 L CB 0.743 42.828 42.059 0.043 0.000 1.177 250 L HN 0.487 nan 8.230 nan 0.000 0.429 251 R N 3.997 124.466 120.500 -0.051 0.000 2.598 251 R HA 0.749 5.090 4.340 0.002 0.000 0.279 251 R C -0.999 175.148 176.300 -0.254 0.000 0.984 251 R CA -0.645 55.245 56.100 -0.351 0.000 0.999 251 R CB 1.441 31.410 30.300 -0.550 0.000 1.114 251 R HN 0.542 nan 8.270 nan 0.000 0.493 252 I N 2.561 122.939 120.570 -0.321 0.000 2.464 252 I HA 0.240 4.411 4.170 0.002 0.000 0.277 252 I C -0.165 175.816 176.117 -0.227 0.000 1.040 252 I CA -0.932 60.252 61.300 -0.194 0.000 1.153 252 I CB 1.559 39.485 38.000 -0.124 0.000 1.274 252 I HN 0.686 nan 8.210 nan 0.000 0.469 253 K N 4.260 124.552 120.400 -0.179 0.000 2.489 253 K HA 0.145 4.466 4.320 0.002 0.000 0.278 253 K C 1.267 177.793 176.600 -0.124 0.000 1.000 253 K CA 1.327 57.525 56.287 -0.150 0.000 1.012 253 K CB 0.445 32.888 32.500 -0.095 0.000 0.903 253 K HN 0.872 nan 8.250 nan 0.000 0.485 254 G N 3.183 111.909 108.800 -0.122 0.000 2.168 254 G HA2 -0.245 3.716 3.960 0.002 0.000 0.263 254 G HA3 -0.245 3.716 3.960 0.002 0.000 0.263 254 G C 0.239 175.070 174.900 -0.115 0.000 0.977 254 G CA 0.418 45.446 45.100 -0.120 0.000 0.659 254 G HN 0.602 nan 8.290 nan 0.000 0.533 255 K N 0.828 121.157 120.400 -0.119 0.000 2.570 255 K HA 0.370 4.691 4.320 0.002 0.000 0.210 255 K C 1.440 177.966 176.600 -0.124 0.000 1.048 255 K CA 0.501 56.722 56.287 -0.109 0.000 1.167 255 K CB 0.455 32.900 32.500 -0.092 0.000 0.892 255 K HN 0.446 nan 8.250 nan 0.000 0.480 256 G N 0.210 108.949 108.800 -0.102 0.000 2.882 256 G HA2 0.415 4.376 3.960 0.002 0.000 0.164 256 G HA3 0.415 4.376 3.960 0.002 0.000 0.164 256 G C -0.447 174.406 174.900 -0.077 0.000 1.429 256 G CA -0.646 44.409 45.100 -0.074 0.000 1.059 256 G HN 0.146 nan 8.290 nan 0.000 0.581 257 L N 0.180 121.402 121.223 -0.001 0.000 2.312 257 L HA 0.523 4.864 4.340 0.002 0.000 0.281 257 L C 0.353 177.237 176.870 0.024 0.000 1.070 257 L CA -0.536 54.319 54.840 0.026 0.000 0.805 257 L CB 1.507 43.628 42.059 0.104 0.000 1.174 257 L HN 0.223 nan 8.230 nan 0.000 0.434 262 H N 0.022 118.998 119.070 -0.157 0.000 3.057 262 H HA 0.451 5.008 4.556 0.002 0.000 0.308 262 H C -2.142 173.031 175.328 -0.257 0.000 1.276 262 H CA 0.433 56.346 56.048 -0.225 0.000 1.325 262 H CB 1.800 31.363 29.762 -0.331 0.000 1.963 262 H HN 0.313 nan 8.280 nan 0.000 0.524 263 T N 3.028 117.001 114.554 -0.968 0.000 2.815 263 T HA 0.536 4.887 4.350 0.002 0.000 0.289 263 T C 0.457 174.752 174.700 -0.676 0.000 1.000 263 T CA 0.269 62.005 62.100 -0.607 0.000 0.958 263 T CB 0.356 69.026 68.868 -0.330 0.000 0.944 263 T HN 0.721 nan 8.240 nan 0.000 0.442 264 G N 3.404 112.064 108.800 -0.234 0.000 2.486 264 G HA2 0.504 4.465 3.960 0.002 0.000 0.272 264 G HA3 0.504 4.465 3.960 0.002 0.000 0.272 264 G C -0.811 174.088 174.900 -0.003 0.000 1.426 264 G CA -0.423 44.711 45.100 0.056 0.000 1.058 264 G HN 0.719 nan 8.290 nan 0.000 0.531 265 D N -1.730 118.714 120.400 0.073 0.000 2.493 265 D HA 0.531 5.172 4.640 0.002 0.000 0.239 265 D C -0.889 175.364 176.300 -0.079 0.000 1.049 265 D CA -0.471 53.485 54.000 -0.073 0.000 1.008 265 D CB 2.123 42.803 40.800 -0.200 0.000 1.398 265 D HN 0.263 nan 8.370 nan 0.000 0.513 266 L N 0.444 121.515 121.223 -0.252 0.000 2.329 266 L HA 0.617 4.958 4.340 0.002 0.000 0.279 266 L C -1.658 175.013 176.870 -0.332 0.000 1.014 266 L CA -0.408 54.355 54.840 -0.128 0.000 0.814 266 L CB 0.862 42.882 42.059 -0.065 0.000 1.257 266 L HN 0.254 nan 8.230 nan 0.000 0.424 267 F N 3.972 123.958 119.950 0.058 0.000 2.507 267 F HA 0.706 5.234 4.527 0.001 0.000 0.328 267 F C 0.245 176.083 175.800 0.063 0.000 1.136 267 F CA -0.611 57.420 58.000 0.052 0.000 0.930 267 F CB 1.952 40.978 39.000 0.044 0.000 1.166 267 F HN 0.614 nan 8.300 nan 0.000 0.436 268 A N 3.694 126.618 122.820 0.172 0.000 2.260 268 A HA 0.684 5.005 4.320 0.002 0.000 0.312 268 A C -0.839 176.816 177.584 0.118 0.000 1.321 268 A CA -0.574 51.535 52.037 0.119 0.000 0.928 268 A CB 0.230 19.269 19.000 0.066 0.000 1.158 268 A HN 0.531 nan 8.150 nan 0.000 0.542 269 V N 5.174 125.149 119.914 0.102 0.000 2.364 269 V HA 0.192 4.313 4.120 0.002 0.000 0.272 269 V C 0.434 176.552 176.094 0.040 0.000 1.036 269 V CA -0.293 62.051 62.300 0.074 0.000 0.880 269 V CB 0.763 32.624 31.823 0.063 0.000 0.991 269 V HN 0.761 nan 8.190 nan 0.000 0.460 270 I N 5.068 125.655 120.570 0.029 0.000 2.683 270 I HA 0.135 4.306 4.170 0.002 0.000 0.286 270 I C 0.488 176.603 176.117 -0.003 0.000 1.175 270 I CA 0.518 61.822 61.300 0.007 0.000 1.429 270 I CB 0.298 38.299 38.000 0.001 0.000 1.371 270 I HN 0.600 nan 8.210 nan 0.000 0.569 271 K N 7.476 127.866 120.400 -0.016 0.000 2.507 271 K HA 0.384 4.705 4.320 0.002 0.000 0.252 271 K C -1.057 175.517 176.600 -0.043 0.000 0.943 271 K CA -0.778 55.495 56.287 -0.023 0.000 0.808 271 K CB 1.183 33.671 32.500 -0.019 0.000 1.142 271 K HN 0.380 nan 8.250 nan 0.000 0.426 272 I N 5.243 125.784 120.570 -0.048 0.000 2.379 272 I HA 0.101 4.272 4.170 0.002 0.000 0.290 272 I C 0.495 176.565 176.117 -0.079 0.000 1.063 272 I CA -0.253 61.002 61.300 -0.075 0.000 1.351 272 I CB 0.559 38.520 38.000 -0.066 0.000 1.410 272 I HN 0.358 nan 8.210 nan 0.000 0.505 276 T N -0.088 114.531 114.554 0.109 0.000 2.791 276 T HA 0.149 4.500 4.350 0.002 0.000 0.323 276 T C 0.433 175.186 174.700 0.089 0.000 1.082 276 T CA 0.063 62.211 62.100 0.080 0.000 1.084 276 T CB -0.140 68.772 68.868 0.073 0.000 0.992 276 T HN 0.430 nan 8.240 nan 0.000 0.547 277 K N 3.785 124.220 120.400 0.058 0.000 2.550 277 K HA 0.100 4.421 4.320 0.002 0.000 0.280 277 K C -1.981 174.676 176.600 0.095 0.000 0.987 277 K CA -0.790 55.530 56.287 0.054 0.000 1.048 277 K CB 0.046 32.568 32.500 0.037 0.000 0.879 277 K HN 0.554 nan 8.250 nan 0.000 0.491 278 P HA 0.026 nan 4.420 nan 0.000 0.278 278 P C -0.676 176.699 177.300 0.125 0.000 1.238 278 P CA -0.269 62.944 63.100 0.188 0.000 0.794 278 P CB 0.868 32.772 31.700 0.341 0.000 0.955 279 D N 0.346 120.807 120.400 0.102 0.000 2.447 279 D HA 0.028 4.669 4.640 0.002 0.000 0.265 279 D C 1.368 177.709 176.300 0.068 0.000 1.250 279 D CA -0.334 53.706 54.000 0.067 0.000 1.046 279 D CB 0.549 41.375 40.800 0.045 0.000 1.095 279 D HN 0.320 nan 8.370 nan 0.000 0.555 280 E N -0.329 119.898 120.200 0.046 0.000 2.048 280 E HA -0.298 4.053 4.350 0.002 0.000 0.202 280 E C 1.595 178.217 176.600 0.037 0.000 1.021 280 E CA 1.503 57.928 56.400 0.041 0.000 0.825 280 E CB -0.079 29.637 29.700 0.025 0.000 0.756 280 E HN 0.239 nan 8.360 nan 0.000 0.454 281 K N 1.185 121.596 120.400 0.019 0.000 2.001 281 K HA -0.192 4.129 4.320 0.002 0.000 0.214 281 K C 1.902 178.498 176.600 -0.006 0.000 1.050 281 K CA 1.959 58.244 56.287 -0.004 0.000 0.934 281 K CB -0.730 31.756 32.500 -0.023 0.000 0.718 281 K HN 0.128 nan 8.250 nan 0.000 0.443 282 A N 0.740 123.570 122.820 0.016 0.000 1.933 282 A HA -0.153 4.168 4.320 0.002 0.000 0.218 282 A C 2.190 179.872 177.584 0.164 0.000 1.175 282 A CA 1.785 53.839 52.037 0.028 0.000 0.628 282 A CB -0.503 18.566 19.000 0.114 0.000 0.814 282 A HN 0.421 nan 8.150 nan 0.000 0.444 283 R N -0.352 120.268 120.500 0.198 0.000 2.096 283 R HA -0.138 4.203 4.340 0.002 0.000 0.235 283 R C 2.098 178.499 176.300 0.169 0.000 1.127 283 R CA 1.581 57.819 56.100 0.231 0.000 0.968 283 R CB -0.311 30.075 30.300 0.142 0.000 0.861 283 R HN 0.698 nan 8.270 nan 0.000 0.440 284 E N 0.725 120.976 120.200 0.086 0.000 2.031 284 E HA -0.176 4.175 4.350 0.002 0.000 0.193 284 E C 2.088 178.709 176.600 0.034 0.000 0.994 284 E CA 1.123 57.553 56.400 0.050 0.000 0.800 284 E CB -0.122 29.587 29.700 0.015 0.000 0.752 284 E HN 0.267 nan 8.360 nan 0.000 0.447 285 L N -0.535 120.671 121.223 -0.028 0.000 2.042 285 L HA -0.188 4.152 4.340 0.002 0.000 0.210 285 L C 2.341 179.171 176.870 -0.067 0.000 1.076 285 L CA 1.348 56.118 54.840 -0.116 0.000 0.749 285 L CB -0.565 41.332 42.059 -0.271 0.000 0.893 285 L HN 0.304 nan 8.230 nan 0.000 0.432 286 W N 0.131 121.444 121.300 0.022 0.000 2.363 286 W HA -0.232 4.428 4.660 0.001 0.000 0.296 286 W C 2.873 179.413 176.519 0.035 0.000 1.212 286 W CA 0.754 58.123 57.345 0.039 0.000 1.260 286 W CB -0.134 29.355 29.460 0.049 0.000 1.131 286 W HN 0.177 nan 8.180 nan 0.000 0.530 287 Q N 0.695 120.646 119.800 0.251 0.000 2.123 287 Q HA -0.189 4.152 4.340 0.002 0.000 0.199 287 Q C 1.931 178.000 176.000 0.114 0.000 0.966 287 Q CA 1.806 57.704 55.803 0.158 0.000 0.845 287 Q CB -0.483 28.322 28.738 0.110 0.000 0.907 287 Q HN 0.368 nan 8.270 nan 0.000 0.439 288 Q N -0.614 119.235 119.800 0.082 0.000 2.119 288 Q HA -0.125 4.216 4.340 0.002 0.000 0.201 288 Q C 1.903 177.939 176.000 0.061 0.000 0.972 288 Q CA 1.201 57.033 55.803 0.049 0.000 0.847 288 Q CB -0.156 28.589 28.738 0.012 0.000 0.903 288 Q HN 0.326 nan 8.270 nan 0.000 0.433 289 L N 0.799 122.073 121.223 0.085 0.000 2.017 289 L HA -0.112 4.229 4.340 0.002 0.000 0.208 289 L C 2.204 179.158 176.870 0.141 0.000 1.073 289 L CA 2.064 56.968 54.840 0.106 0.000 0.745 289 L CB -0.919 41.229 42.059 0.148 0.000 0.894 289 L HN 0.129 nan 8.230 nan 0.000 0.432 290 A N -0.638 122.288 122.820 0.177 0.000 1.940 290 A HA -0.173 4.147 4.320 0.002 0.000 0.219 290 A C 2.420 180.069 177.584 0.107 0.000 1.176 290 A CA 2.049 54.176 52.037 0.150 0.000 0.631 290 A CB -1.104 17.979 19.000 0.138 0.000 0.814 290 A HN 0.583 nan 8.150 nan 0.000 0.446 291 A N -0.286 122.586 122.820 0.086 0.000 1.854 291 A HA 0.244 4.565 4.320 0.002 0.000 0.214 291 A C 2.538 180.157 177.584 0.058 0.000 1.192 291 A CA 1.902 53.977 52.037 0.063 0.000 0.611 291 A CB -1.133 17.897 19.000 0.049 0.000 0.832 291 A HN 1.104 nan 8.150 nan 0.000 0.442 292 A N -0.458 122.395 122.820 0.054 0.000 1.940 292 A HA -0.134 4.187 4.320 0.002 0.000 0.219 292 A C 1.474 179.089 177.584 0.052 0.000 1.176 292 A CA 1.695 53.758 52.037 0.043 0.000 0.631 292 A CB -0.279 18.740 19.000 0.031 0.000 0.814 292 A HN 0.406 nan 8.150 nan 0.000 0.446 293 E N -0.440 119.805 120.200 0.074 0.000 2.411 293 E HA 0.405 4.756 4.350 0.002 0.000 0.204 293 E C 1.356 178.038 176.600 0.137 0.000 1.059 293 E CA 0.494 56.952 56.400 0.096 0.000 1.112 293 E CB -0.149 29.608 29.700 0.094 0.000 1.168 293 E HN 0.537 nan 8.360 nan 0.000 0.445 294 A N 1.201 124.081 122.820 0.100 0.000 2.024 294 A HA -0.182 4.139 4.320 0.002 0.000 0.220 294 A C 2.242 179.878 177.584 0.087 0.000 1.164 294 A CA 1.804 53.893 52.037 0.087 0.000 0.643 294 A CB -0.325 18.710 19.000 0.059 0.000 0.806 294 A HN 0.297 nan 8.150 nan 0.000 0.451 295 S N -1.512 114.246 115.700 0.096 0.000 2.607 295 S HA 0.092 4.563 4.470 0.002 0.000 0.224 295 S C 0.365 175.047 174.600 0.136 0.000 0.969 295 S CA -0.186 58.067 58.200 0.088 0.000 0.927 295 S CB -0.540 62.705 63.200 0.074 0.000 0.772 295 S HN 0.386 nan 8.310 nan 0.000 0.533 296 F N 3.525 123.476 119.950 0.002 0.000 2.438 296 F HA 0.472 5.000 4.527 0.002 0.000 0.356 296 F C -0.241 175.547 175.800 -0.020 0.000 1.099 296 F CA -1.524 56.472 58.000 -0.006 0.000 1.185 296 F CB 0.723 39.724 39.000 0.001 0.000 1.115 296 F HN -0.005 nan 8.300 nan 0.000 0.526 297 D N 8.857 128.909 120.400 -0.579 0.000 2.462 297 D HA 0.327 4.968 4.640 0.002 0.000 0.249 297 D C -1.730 174.054 176.300 -0.860 0.000 1.117 297 D CA -2.324 51.326 54.000 -0.583 0.000 0.900 297 D CB 1.283 41.919 40.800 -0.274 0.000 1.039 297 D HN 0.299 nan 8.370 nan 0.000 0.516 298 P HA -0.082 nan 4.420 nan 0.000 0.222 298 P C 0.473 177.458 177.300 -0.526 0.000 1.147 298 P CA 0.503 63.146 63.100 -0.762 0.000 0.790 298 P CB 0.423 31.810 31.700 -0.521 0.000 0.780 299 R N -0.283 119.901 120.500 -0.525 0.000 2.694 299 R HA 0.204 4.545 4.340 0.002 0.000 0.334 299 R C 1.946 178.006 176.300 -0.400 0.000 1.143 299 R CA -0.277 55.438 56.100 -0.641 0.000 1.073 299 R CB 0.040 29.885 30.300 -0.758 0.000 1.366 299 R HN 0.099 nan 8.270 nan 0.000 0.577 300 K N 1.091 121.318 120.400 -0.289 0.000 2.044 300 K HA -0.204 4.117 4.320 0.002 0.000 0.210 300 K C 1.753 178.304 176.600 -0.082 0.000 1.049 300 K CA 2.331 58.529 56.287 -0.148 0.000 0.927 300 K CB -0.075 32.353 32.500 -0.119 0.000 0.713 300 K HN 0.255 nan 8.250 nan 0.000 0.443 301 T N -1.241 113.242 114.554 -0.118 0.000 2.751 301 T HA -0.189 4.162 4.350 0.002 0.000 0.268 301 T C 0.925 175.731 174.700 0.177 0.000 1.045 301 T CA 0.920 63.017 62.100 -0.006 0.000 1.142 301 T CB -0.420 68.431 68.868 -0.028 0.000 0.851 301 T HN 0.193 nan 8.240 nan 0.000 0.474 302 W N 0.000 121.281 121.300 -0.032 0.000 2.388 302 W HA 0.000 4.661 4.660 0.001 0.000 0.303 302 W CA 0.000 57.328 57.345 -0.028 0.000 1.226 302 W CB 0.000 29.441 29.460 -0.031 0.000 1.126 302 W HN 0.000 nan 8.180 nan 0.000 0.535