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 1jd6_1_A DATA FIRST_RESID 215 DATA SEQUENCE NYFPQYPEYA IETARLRTFE AWPRNLKQKP HQLAEAGFFY TGVGDRVRCF DATA SEQUENCE SCGGGLMDWN DNDEPWEQHA LWLSQCRFVK LMKGQLYIDT VAAKPVLAEE DATA SEQUENCE KE 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 215 N HA 0.000 nan 4.740 nan 0.000 0.220 215 N C 0.000 175.603 175.510 0.155 0.000 1.280 215 N CA 0.000 53.115 53.050 0.109 0.000 0.885 215 N CB 0.000 38.539 38.487 0.086 0.000 1.341 216 Y N 1.077 121.443 120.300 0.110 0.000 2.304 216 Y HA 0.713 5.263 4.550 -0.000 0.000 0.327 216 Y C -1.099 174.946 175.900 0.241 0.000 1.209 216 Y CA -0.384 57.797 58.100 0.135 0.000 1.299 216 Y CB 0.580 39.097 38.460 0.095 0.000 1.249 216 Y HN 0.489 nan 8.280 nan 0.000 0.519 217 F N 7.324 126.648 119.950 -1.044 0.000 2.639 217 F HA 0.421 4.948 4.527 -0.000 0.000 0.320 217 F C -2.554 172.784 175.800 -0.770 0.000 1.128 217 F CA -2.075 55.411 58.000 -0.856 0.000 1.037 217 F CB 1.571 40.372 39.000 -0.331 0.000 1.288 217 F HN 0.466 nan 8.300 nan 0.000 0.463 218 P HA -0.001 nan 4.420 nan 0.000 0.266 218 P C -0.294 176.925 177.300 -0.135 0.000 1.195 218 P CA 0.229 63.142 63.100 -0.312 0.000 0.768 218 P CB 1.353 32.997 31.700 -0.094 0.000 0.838 219 Q N 2.127 121.930 119.800 0.005 0.000 2.124 219 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 219 Q C -0.092 175.726 176.000 -0.303 0.000 0.977 219 Q CA 1.778 57.517 55.803 -0.107 0.000 0.850 219 Q CB -0.318 28.396 28.738 -0.039 0.000 0.901 219 Q HN 0.538 nan 8.270 nan 0.000 0.429 220 Y N -1.142 119.253 120.300 0.158 0.000 2.805 220 Y HA 0.311 4.861 4.550 -0.000 0.000 0.339 220 Y C -1.955 173.946 175.900 0.002 0.000 1.012 220 Y CA -2.467 55.690 58.100 0.095 0.000 1.262 220 Y CB 1.460 40.046 38.460 0.210 0.000 1.100 220 Y HN 0.133 nan 8.280 nan 0.000 0.559 221 P HA -0.214 nan 4.420 nan 0.000 0.218 221 P C 1.456 178.653 177.300 -0.172 0.000 1.148 221 P CA 1.532 64.563 63.100 -0.115 0.000 0.822 221 P CB 0.391 32.062 31.700 -0.048 0.000 0.784 222 E N -0.571 119.468 120.200 -0.268 0.000 2.204 222 E HA -0.198 4.152 4.350 0.000 0.000 0.194 222 E C 0.634 176.873 176.600 -0.601 0.000 0.989 222 E CA 1.347 57.463 56.400 -0.474 0.000 0.824 222 E CB -1.032 28.273 29.700 -0.658 0.000 0.756 222 E HN 0.415 nan 8.360 nan 0.000 0.477 223 Y N 0.346 120.494 120.300 -0.254 0.000 2.683 223 Y HA 0.465 5.015 4.550 0.000 0.000 0.297 223 Y C 1.963 177.494 175.900 -0.614 0.000 1.147 223 Y CA -0.163 57.715 58.100 -0.370 0.000 1.274 223 Y CB 0.631 38.783 38.460 -0.514 0.000 1.143 223 Y HN 0.137 nan 8.280 nan 0.000 0.527 224 A N 0.145 122.641 122.820 -0.539 0.000 2.067 224 A HA 0.061 4.381 4.320 0.000 0.000 0.217 224 A C 0.793 177.940 177.584 -0.730 0.000 1.156 224 A CA 0.481 51.946 52.037 -0.954 0.000 0.683 224 A CB -0.297 18.470 19.000 -0.388 0.000 0.808 224 A HN 0.390 nan 8.150 nan 0.000 0.455 225 I N 0.265 120.598 120.570 -0.395 0.000 2.395 225 I HA 0.111 4.281 4.170 0.000 0.000 0.289 225 I C 1.471 177.473 176.117 -0.191 0.000 1.023 225 I CA -0.301 60.863 61.300 -0.228 0.000 1.350 225 I CB 1.572 39.494 38.000 -0.130 0.000 1.409 225 I HN 0.352 nan 8.210 nan 0.000 0.507 226 E N 3.902 124.027 120.200 -0.126 0.000 2.070 226 E HA -0.273 4.077 4.350 0.000 0.000 0.197 226 E C 1.834 178.416 176.600 -0.030 0.000 1.004 226 E CA 2.742 59.107 56.400 -0.059 0.000 0.805 226 E CB -0.234 29.470 29.700 0.007 0.000 0.744 226 E HN 0.790 nan 8.360 nan 0.000 0.451 227 T N -1.943 112.597 114.554 -0.024 0.000 2.833 227 T HA -0.016 4.334 4.350 0.000 0.000 0.269 227 T C 1.995 176.694 174.700 -0.001 0.000 1.054 227 T CA 1.458 63.552 62.100 -0.011 0.000 1.135 227 T CB -0.617 68.246 68.868 -0.008 0.000 0.869 227 T HN 0.282 nan 8.240 nan 0.000 0.466 228 A N 1.858 124.675 122.820 -0.005 0.000 1.898 228 A HA 0.047 4.367 4.320 0.000 0.000 0.216 228 A C 2.601 180.225 177.584 0.066 0.000 1.181 228 A CA 1.211 53.273 52.037 0.041 0.000 0.620 228 A CB -0.602 18.415 19.000 0.029 0.000 0.819 228 A HN 0.491 nan 8.150 nan 0.000 0.442 229 R N -0.870 119.648 120.500 0.031 0.000 2.066 229 R HA -0.031 4.309 4.340 0.000 0.000 0.232 229 R C 2.140 178.504 176.300 0.107 0.000 1.131 229 R CA 1.217 57.328 56.100 0.019 0.000 0.955 229 R CB -0.432 29.910 30.300 0.070 0.000 0.851 229 R HN 0.443 nan 8.270 nan 0.000 0.432 230 L N 1.233 122.525 121.223 0.114 0.000 2.079 230 L HA -0.214 4.126 4.340 0.000 0.000 0.210 230 L C 2.282 179.224 176.870 0.119 0.000 1.081 230 L CA 1.757 56.674 54.840 0.127 0.000 0.752 230 L CB -0.615 41.419 42.059 -0.042 0.000 0.896 230 L HN 0.209 nan 8.230 nan 0.000 0.433 231 R N -0.560 119.968 120.500 0.047 0.000 2.105 231 R HA -0.176 4.164 4.340 0.000 0.000 0.239 231 R C 2.197 178.509 176.300 0.019 0.000 1.135 231 R CA 2.064 58.182 56.100 0.031 0.000 0.967 231 R CB -0.139 30.175 30.300 0.025 0.000 0.861 231 R HN 0.629 nan 8.270 nan 0.000 0.442 232 T N -2.325 112.188 114.554 -0.068 0.000 2.962 232 T HA -0.106 4.244 4.350 0.000 0.000 0.270 232 T C 1.335 175.978 174.700 -0.094 0.000 1.088 232 T CA 0.897 62.902 62.100 -0.159 0.000 1.127 232 T CB -0.300 68.342 68.868 -0.378 0.000 0.883 232 T HN 0.194 nan 8.240 nan 0.000 0.493 233 F N 1.540 121.516 119.950 0.044 0.000 2.804 233 F HA 0.315 4.842 4.527 -0.000 0.000 0.303 233 F C 2.218 178.064 175.800 0.077 0.000 1.154 233 F CA -0.172 57.835 58.000 0.012 0.000 1.401 233 F CB -0.306 38.526 39.000 -0.278 0.000 1.106 233 F HN 0.284 nan 8.300 nan 0.000 0.568 234 E N 1.221 121.543 120.200 0.204 0.000 2.058 234 E HA -0.250 4.100 4.350 0.000 0.000 0.194 234 E C 2.210 178.919 176.600 0.180 0.000 0.997 234 E CA 1.336 57.826 56.400 0.150 0.000 0.801 234 E CB -0.032 29.727 29.700 0.099 0.000 0.746 234 E HN 0.349 nan 8.360 nan 0.000 0.450 235 A N 0.848 123.815 122.820 0.245 0.000 2.238 235 A HA -0.053 4.267 4.320 0.000 0.000 0.208 235 A C 0.596 178.351 177.584 0.284 0.000 1.177 235 A CA -0.448 51.743 52.037 0.256 0.000 0.804 235 A CB -0.580 18.575 19.000 0.258 0.000 0.823 235 A HN 0.559 nan 8.150 nan 0.000 0.482 236 W N 2.012 123.299 121.300 -0.022 0.000 2.343 236 W HA 0.093 4.754 4.660 0.000 0.000 0.337 236 W C -2.787 173.634 176.519 -0.163 0.000 1.320 236 W CA -1.363 55.773 57.345 -0.350 0.000 1.290 236 W CB 0.374 29.670 29.460 -0.274 0.000 1.206 236 W HN 0.093 nan 8.180 nan 0.000 0.565 237 P HA 0.032 nan 4.420 nan 0.000 0.267 237 P C 0.316 177.392 177.300 -0.373 0.000 1.209 237 P CA 0.332 63.157 63.100 -0.459 0.000 0.763 237 P CB 0.548 31.922 31.700 -0.542 0.000 0.816 238 R N 2.763 123.178 120.500 -0.142 0.000 2.293 238 R HA -0.125 4.215 4.340 0.000 0.000 0.219 238 R C 1.747 178.005 176.300 -0.070 0.000 1.091 238 R CA 0.982 57.052 56.100 -0.050 0.000 1.004 238 R CB -0.868 29.422 30.300 -0.016 0.000 0.865 238 R HN 0.474 nan 8.270 nan 0.000 0.469 239 N N -0.354 118.268 118.700 -0.129 0.000 2.120 239 N HA -0.084 4.656 4.740 0.000 0.000 0.188 239 N C -0.330 175.122 175.510 -0.097 0.000 1.024 239 N CA 0.748 53.732 53.050 -0.110 0.000 0.852 239 N CB 0.053 38.457 38.487 -0.139 0.000 1.003 239 N HN 0.072 nan 8.380 nan 0.000 0.424 240 L N 0.959 122.085 121.223 -0.162 0.000 2.416 240 L HA 0.094 4.434 4.340 0.000 0.000 0.272 240 L C 1.331 178.225 176.870 0.040 0.000 1.161 240 L CA -0.302 54.494 54.840 -0.075 0.000 0.845 240 L CB 0.768 42.721 42.059 -0.178 0.000 1.119 240 L HN 0.017 nan 8.230 nan 0.000 0.464 241 K N 0.797 121.228 120.400 0.050 0.000 2.211 241 K HA -0.080 4.240 4.320 0.000 0.000 0.203 241 K C 0.230 176.850 176.600 0.032 0.000 1.050 241 K CA 0.862 57.176 56.287 0.046 0.000 0.945 241 K CB -0.076 32.456 32.500 0.053 0.000 0.732 241 K HN 0.434 nan 8.250 nan 0.000 0.451 242 Q N 1.690 121.503 119.800 0.022 0.000 2.324 242 Q HA 0.042 4.382 4.340 0.000 0.000 0.257 242 Q C -0.725 175.193 176.000 -0.136 0.000 1.080 242 Q CA 0.084 55.812 55.803 -0.125 0.000 0.907 242 Q CB 0.559 29.086 28.738 -0.353 0.000 1.274 242 Q HN 0.153 nan 8.270 nan 0.000 0.434 243 K N 2.472 122.767 120.400 -0.175 0.000 2.185 243 K HA 0.292 4.612 4.320 0.000 0.000 0.271 243 K C -1.957 174.331 176.600 -0.521 0.000 1.013 243 K CA -1.582 54.590 56.287 -0.191 0.000 0.943 243 K CB 0.859 33.335 32.500 -0.039 0.000 0.998 243 K HN 0.108 nan 8.250 nan 0.000 0.468 244 P HA -0.262 nan 4.420 nan 0.000 0.220 244 P C 0.663 177.396 177.300 -0.945 0.000 1.155 244 P CA 1.548 63.919 63.100 -1.215 0.000 0.880 244 P CB -0.086 31.168 31.700 -0.742 0.000 0.790 245 H N -0.852 117.935 119.070 -0.471 0.000 2.319 245 H HA -0.135 4.420 4.556 -0.000 0.000 0.299 245 H C 2.083 177.226 175.328 -0.309 0.000 1.092 245 H CA 1.472 57.340 56.048 -0.300 0.000 1.302 245 H CB -0.595 29.063 29.762 -0.175 0.000 1.373 245 H HN 0.325 nan 8.280 nan 0.000 0.497 246 Q N 0.489 120.167 119.800 -0.203 0.000 2.050 246 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 246 Q C 2.724 178.515 176.000 -0.348 0.000 0.980 246 Q CA 1.227 56.898 55.803 -0.221 0.000 0.840 246 Q CB -0.069 28.550 28.738 -0.199 0.000 0.898 246 Q HN 0.360 nan 8.270 nan 0.000 0.424 247 L N 0.100 120.990 121.223 -0.553 0.000 2.017 247 L HA -0.185 4.155 4.340 0.000 0.000 0.208 247 L C 2.544 179.254 176.870 -0.267 0.000 1.073 247 L CA 1.110 55.651 54.840 -0.499 0.000 0.745 247 L CB -0.650 40.820 42.059 -0.982 0.000 0.894 247 L HN 0.213 nan 8.230 nan 0.000 0.432 248 A N -0.127 122.464 122.820 -0.382 0.000 1.902 248 A HA -0.228 4.092 4.320 0.000 0.000 0.217 248 A C 2.176 179.722 177.584 -0.063 0.000 1.181 248 A CA 1.769 53.765 52.037 -0.068 0.000 0.623 248 A CB -0.486 18.465 19.000 -0.083 0.000 0.818 248 A HN 0.464 nan 8.150 nan 0.000 0.443 249 E N -0.498 119.635 120.200 -0.111 0.000 2.268 249 E HA 0.009 4.359 4.350 0.000 0.000 0.195 249 E C 1.888 178.393 176.600 -0.158 0.000 0.995 249 E CA 0.644 57.041 56.400 -0.005 0.000 0.836 249 E CB -0.169 29.553 29.700 0.037 0.000 0.763 249 E HN 0.624 nan 8.360 nan 0.000 0.491 250 A N -0.027 122.456 122.820 -0.561 0.000 2.208 250 A HA 0.252 4.572 4.320 0.000 0.000 0.209 250 A C 1.675 178.766 177.584 -0.823 0.000 1.161 250 A CA 0.828 52.062 52.037 -1.338 0.000 0.782 250 A CB -0.073 18.278 19.000 -1.082 0.000 0.816 250 A HN 0.320 nan 8.150 nan 0.000 0.477 251 G N -2.198 106.437 108.800 -0.275 0.000 2.163 251 G HA2 -0.199 3.761 3.960 0.000 0.000 0.213 251 G HA3 -0.199 3.761 3.960 0.000 0.000 0.213 251 G C -0.043 174.770 174.900 -0.145 0.000 0.991 251 G CA -0.096 44.926 45.100 -0.129 0.000 0.653 251 G HN 0.334 nan 8.290 nan 0.000 0.518 252 F N 0.315 120.253 119.950 -0.020 0.000 2.397 252 F HA 0.745 5.272 4.527 0.000 0.000 0.331 252 F C 0.567 176.444 175.800 0.129 0.000 1.090 252 F CA -1.089 56.905 58.000 -0.010 0.000 1.065 252 F CB 1.185 40.123 39.000 -0.102 0.000 1.184 252 F HN 0.166 nan 8.300 nan 0.000 0.499 253 F N 0.945 120.926 119.950 0.052 0.000 2.565 253 F HA 0.496 5.023 4.527 0.000 0.000 0.313 253 F C -1.404 174.068 175.800 -0.546 0.000 1.091 253 F CA -1.696 56.037 58.000 -0.445 0.000 0.915 253 F CB 0.406 38.976 39.000 -0.716 0.000 1.208 253 F HN 0.366 nan 8.300 nan 0.000 0.453 254 Y N 2.658 122.307 120.300 -1.084 0.000 2.511 254 Y HA 0.230 4.779 4.550 -0.000 0.000 0.332 254 Y C 1.285 176.993 175.900 -0.319 0.000 1.177 254 Y CA -0.069 57.623 58.100 -0.679 0.000 1.422 254 Y CB 1.321 39.359 38.460 -0.703 0.000 1.271 254 Y HN 0.902 nan 8.280 nan 0.000 0.550 255 T N 3.607 117.950 114.554 -0.352 0.000 3.023 255 T HA 0.117 4.467 4.350 0.000 0.000 0.266 255 T C 1.411 175.764 174.700 -0.578 0.000 1.093 255 T CA 1.110 62.991 62.100 -0.366 0.000 1.129 255 T CB -0.399 68.340 68.868 -0.215 0.000 0.899 255 T HN 1.071 nan 8.240 nan 0.000 0.491 256 G N 0.729 108.705 108.800 -1.374 0.000 2.194 256 G HA2 -0.221 3.739 3.960 0.000 0.000 0.236 256 G HA3 -0.221 3.739 3.960 0.000 0.000 0.236 256 G C 0.113 174.655 174.900 -0.598 0.000 0.987 256 G CA -0.049 44.387 45.100 -1.107 0.000 0.635 256 G HN 0.540 nan 8.290 nan 0.000 0.520 257 V N 0.841 120.506 119.914 -0.414 0.000 2.409 257 V HA 0.738 4.858 4.120 0.000 0.000 0.291 257 V C 1.572 177.700 176.094 0.058 0.000 1.020 257 V CA 0.261 62.495 62.300 -0.110 0.000 0.848 257 V CB 0.594 32.368 31.823 -0.081 0.000 0.990 257 V HN 1.841 nan 8.190 nan 0.000 0.430 258 G N 4.857 113.702 108.800 0.075 0.000 2.672 258 G HA2 -0.340 3.620 3.960 0.000 0.000 0.332 258 G HA3 -0.340 3.620 3.960 0.000 0.000 0.332 258 G C 0.456 175.395 174.900 0.065 0.000 1.213 258 G CA 0.918 46.049 45.100 0.052 0.000 0.980 258 G HN 1.087 nan 8.290 nan 0.000 0.548 259 D N 0.486 120.933 120.400 0.078 0.000 2.599 259 D HA 0.186 4.826 4.640 0.000 0.000 0.249 259 D C 0.659 177.219 176.300 0.433 0.000 1.313 259 D CA -0.311 53.726 54.000 0.062 0.000 0.815 259 D CB -0.211 40.571 40.800 -0.030 0.000 1.077 259 D HN 0.615 nan 8.370 nan 0.000 0.492 260 R N 0.500 121.213 120.500 0.354 0.000 2.442 260 R HA 0.452 4.792 4.340 0.000 0.000 0.291 260 R C 0.196 176.652 176.300 0.259 0.000 1.069 260 R CA -0.330 55.914 56.100 0.239 0.000 1.022 260 R CB 1.523 31.873 30.300 0.082 0.000 0.976 260 R HN 0.109 nan 8.270 nan 0.000 0.443 261 V N -0.010 119.966 119.914 0.104 0.000 3.040 261 V HA 0.684 4.804 4.120 0.000 0.000 0.312 261 V C -0.403 175.548 176.094 -0.238 0.000 1.115 261 V CA -1.256 60.976 62.300 -0.113 0.000 0.998 261 V CB 2.447 34.164 31.823 -0.176 0.000 1.042 261 V HN 0.718 nan 8.190 nan 0.000 0.433 262 R N 0.784 120.970 120.500 -0.522 0.000 2.744 262 R HA 0.673 5.013 4.340 0.000 0.000 0.279 262 R C -1.323 174.881 176.300 -0.161 0.000 0.977 262 R CA -0.435 55.419 56.100 -0.410 0.000 0.906 262 R CB 2.008 31.864 30.300 -0.741 0.000 1.197 262 R HN 1.007 nan 8.270 nan 0.000 0.463 263 C N 4.839 124.268 119.300 0.215 0.000 2.325 263 C HA 0.247 4.707 4.460 0.000 0.000 0.347 263 C C 1.960 177.158 174.990 0.346 0.000 1.263 263 C CA -0.775 58.369 59.018 0.209 0.000 1.806 263 C CB -1.211 26.664 27.740 0.225 0.000 2.405 263 C HN 0.949 nan 8.230 nan 0.000 0.537 264 F N 4.729 124.914 119.950 0.392 0.000 2.154 264 F HA -0.112 4.415 4.527 -0.000 0.000 0.301 264 F C 2.023 178.034 175.800 0.352 0.000 1.087 264 F CA 1.878 60.162 58.000 0.473 0.000 1.274 264 F CB -1.083 38.061 39.000 0.241 0.000 1.009 264 F HN 0.590 nan 8.300 nan 0.000 0.485 265 S N 1.014 116.328 115.700 -0.644 0.000 2.325 265 S HA -0.205 4.265 4.470 0.000 0.000 0.214 265 S C 2.114 176.765 174.600 0.084 0.000 1.031 265 S CA 0.771 58.803 58.200 -0.280 0.000 0.972 265 S CB -1.405 61.540 63.200 -0.425 0.000 0.908 265 S HN 0.712 nan 8.310 nan 0.000 0.453 266 C N 0.585 119.931 119.300 0.077 0.000 2.514 266 C HA 0.686 5.146 4.460 0.000 0.000 0.271 266 C C 2.299 177.411 174.990 0.203 0.000 1.399 266 C CA -0.318 58.788 59.018 0.146 0.000 1.765 266 C CB -1.049 26.759 27.740 0.114 0.000 1.893 266 C HN 1.040 nan 8.230 nan 0.000 0.531 267 G N 0.501 109.479 108.800 0.297 0.000 2.205 267 G HA2 -0.033 3.927 3.960 0.000 0.000 0.261 267 G HA3 -0.033 3.927 3.960 0.000 0.000 0.261 267 G C 0.557 175.648 174.900 0.318 0.000 0.980 267 G CA 0.414 45.770 45.100 0.427 0.000 0.632 267 G HN 1.275 nan 8.290 nan 0.000 0.533 268 G N 0.221 109.172 108.800 0.252 0.000 2.484 268 G HA2 0.590 4.550 3.960 0.000 0.000 0.235 268 G HA3 0.590 4.550 3.960 0.000 0.000 0.235 268 G C 0.472 175.493 174.900 0.201 0.000 1.282 268 G CA 0.668 45.897 45.100 0.214 0.000 0.857 268 G HN 1.395 nan 8.290 nan 0.000 0.571 269 G N 0.155 109.018 108.800 0.105 0.000 2.566 269 G HA2 0.587 4.547 3.960 0.000 0.000 0.311 269 G HA3 0.587 4.547 3.960 0.000 0.000 0.311 269 G C -0.724 174.146 174.900 -0.049 0.000 1.322 269 G CA -0.719 44.400 45.100 0.032 0.000 0.969 269 G HN 0.624 nan 8.290 nan 0.000 0.490 270 L N 1.983 123.152 121.223 -0.090 0.000 2.342 270 L HA 0.775 5.115 4.340 0.000 0.000 0.271 270 L C 0.314 177.080 176.870 -0.174 0.000 1.008 270 L CA -0.899 53.790 54.840 -0.252 0.000 0.818 270 L CB 2.244 44.074 42.059 -0.381 0.000 1.296 270 L HN 0.723 nan 8.230 nan 0.000 0.427 271 M N -0.656 118.750 119.600 -0.323 0.000 2.843 271 M HA 0.560 5.040 4.480 0.000 0.000 0.273 271 M C -1.383 174.723 176.300 -0.324 0.000 1.286 271 M CA -0.706 54.499 55.300 -0.159 0.000 0.807 271 M CB 2.090 34.651 32.600 -0.066 0.000 1.684 271 M HN 0.415 nan 8.290 nan 0.000 0.458 272 D N 0.365 120.710 120.400 -0.091 0.000 2.737 272 D HA -0.158 4.482 4.640 0.000 0.000 0.238 272 D C -1.769 174.479 176.300 -0.087 0.000 1.157 272 D CA 1.151 55.112 54.000 -0.065 0.000 0.694 272 D CB -1.167 39.578 40.800 -0.091 0.000 1.021 272 D HN 0.603 nan 8.370 nan 0.000 0.420 273 W N 1.239 122.545 121.300 0.010 0.000 2.253 273 W HA 0.201 4.861 4.660 0.000 0.000 0.322 273 W C 1.311 177.851 176.519 0.034 0.000 1.342 273 W CA -0.357 57.011 57.345 0.038 0.000 1.218 273 W CB 0.380 29.881 29.460 0.069 0.000 1.205 273 W HN -0.062 nan 8.180 nan 0.000 0.551 274 N N 2.393 121.230 118.700 0.228 0.000 2.508 274 N HA 0.045 4.785 4.740 0.000 0.000 0.285 274 N C 0.463 176.081 175.510 0.181 0.000 1.144 274 N CA -0.318 52.825 53.050 0.155 0.000 0.978 274 N CB 1.013 39.565 38.487 0.107 0.000 1.180 274 N HN 0.437 nan 8.380 nan 0.000 0.484 275 D N -0.055 120.419 120.400 0.124 0.000 2.158 275 D HA -0.189 4.451 4.640 0.000 0.000 0.197 275 D C 1.243 177.610 176.300 0.112 0.000 0.995 275 D CA 1.147 55.210 54.000 0.105 0.000 0.846 275 D CB -0.064 40.777 40.800 0.069 0.000 0.941 275 D HN 0.593 nan 8.370 nan 0.000 0.456 276 N N 0.634 119.401 118.700 0.112 0.000 2.461 276 N HA -0.077 4.663 4.740 0.000 0.000 0.188 276 N C -0.502 175.096 175.510 0.146 0.000 1.134 276 N CA 0.324 53.439 53.050 0.109 0.000 0.878 276 N CB 0.102 38.639 38.487 0.084 0.000 0.972 276 N HN 0.029 nan 8.380 nan 0.000 0.456 277 D N 1.775 122.299 120.400 0.206 0.000 2.350 277 D HA 0.180 4.820 4.640 0.000 0.000 0.249 277 D C -0.329 176.156 176.300 0.308 0.000 1.119 277 D CA 0.242 54.415 54.000 0.289 0.000 0.886 277 D CB 1.094 42.157 40.800 0.439 0.000 1.195 277 D HN 0.179 nan 8.370 nan 0.000 0.437 278 E N 2.641 123.029 120.200 0.313 0.000 2.113 278 E HA 0.179 4.529 4.350 0.000 0.000 0.273 278 E C -1.663 175.193 176.600 0.428 0.000 0.924 278 E CA -1.793 54.790 56.400 0.305 0.000 0.764 278 E CB 1.891 31.761 29.700 0.283 0.000 1.104 278 E HN 0.098 nan 8.360 nan 0.000 0.406 279 P HA -0.217 nan 4.420 nan 0.000 0.218 279 P C 0.533 178.145 177.300 0.520 0.000 1.154 279 P CA 1.411 64.766 63.100 0.424 0.000 0.872 279 P CB 0.142 31.854 31.700 0.020 0.000 0.790 280 W N -0.104 121.427 121.300 0.385 0.000 2.381 280 W HA -0.087 4.573 4.660 -0.000 0.000 0.301 280 W C 2.469 179.281 176.519 0.488 0.000 1.205 280 W CA 0.543 58.125 57.345 0.396 0.000 1.285 280 W CB -0.334 29.269 29.460 0.239 0.000 1.133 280 W HN 0.015 nan 8.180 nan 0.000 0.521 281 E N -0.187 120.407 120.200 0.655 0.000 2.047 281 E HA -0.239 4.111 4.350 0.000 0.000 0.191 281 E C 2.168 178.962 176.600 0.323 0.000 0.987 281 E CA 0.960 57.595 56.400 0.392 0.000 0.799 281 E CB -0.284 29.570 29.700 0.256 0.000 0.752 281 E HN 0.255 nan 8.360 nan 0.000 0.449 282 Q N -0.162 119.883 119.800 0.408 0.000 2.170 282 Q HA -0.166 4.174 4.340 0.000 0.000 0.203 282 Q C 1.947 178.283 176.000 0.560 0.000 0.976 282 Q CA 1.209 57.248 55.803 0.394 0.000 0.858 282 Q CB -0.402 28.526 28.738 0.317 0.000 0.907 282 Q HN 0.565 nan 8.270 nan 0.000 0.433 283 H N -0.115 119.278 119.070 0.538 0.000 2.299 283 H HA -0.050 4.506 4.556 -0.000 0.000 0.302 283 H C 1.856 177.405 175.328 0.369 0.000 1.078 283 H CA 1.066 57.421 56.048 0.510 0.000 1.323 283 H CB 0.391 30.415 29.762 0.438 0.000 1.381 283 H HN 0.275 nan 8.280 nan 0.000 0.498 284 A N 1.396 124.465 122.820 0.416 0.000 1.969 284 A HA -0.110 4.210 4.320 0.000 0.000 0.218 284 A C 2.416 180.041 177.584 0.070 0.000 1.169 284 A CA 0.859 53.013 52.037 0.195 0.000 0.635 284 A CB -0.555 18.564 19.000 0.198 0.000 0.810 284 A HN 0.468 nan 8.150 nan 0.000 0.445 285 L N -1.694 119.547 121.223 0.029 0.000 2.005 285 L HA -0.119 4.221 4.340 0.000 0.000 0.207 285 L C 2.205 178.965 176.870 -0.184 0.000 1.072 285 L CA 1.969 56.697 54.840 -0.187 0.000 0.744 285 L CB -0.778 41.052 42.059 -0.382 0.000 0.895 285 L HN 0.689 nan 8.230 nan 0.000 0.433 286 W N -0.123 121.229 121.300 0.087 0.000 2.481 286 W HA 0.047 4.707 4.660 -0.000 0.000 0.293 286 W C 1.185 177.754 176.519 0.083 0.000 1.201 286 W CA -0.159 57.230 57.345 0.074 0.000 1.328 286 W CB 0.069 29.573 29.460 0.074 0.000 1.112 286 W HN -0.041 nan 8.180 nan 0.000 0.546 287 L N 1.636 123.061 121.223 0.337 0.000 2.959 287 L HA 0.200 4.540 4.340 0.000 0.000 0.236 287 L C 1.651 178.571 176.870 0.084 0.000 1.296 287 L CA -0.224 54.739 54.840 0.205 0.000 1.047 287 L CB -0.126 42.073 42.059 0.234 0.000 1.395 287 L HN -0.077 nan 8.230 nan 0.000 0.492 288 S N -1.165 114.578 115.700 0.070 0.000 2.442 288 S HA -0.161 4.309 4.470 0.000 0.000 0.236 288 S C 1.553 176.152 174.600 -0.000 0.000 1.007 288 S CA 0.686 58.899 58.200 0.021 0.000 0.965 288 S CB -0.044 63.160 63.200 0.006 0.000 0.773 288 S HN 0.511 nan 8.310 nan 0.000 0.504 289 Q N 0.276 120.083 119.800 0.012 0.000 2.403 289 Q HA 0.247 4.587 4.340 0.000 0.000 0.203 289 Q C 0.748 176.732 176.000 -0.028 0.000 0.932 289 Q CA -0.071 55.731 55.803 -0.001 0.000 0.945 289 Q CB -0.861 27.891 28.738 0.024 0.000 1.045 289 Q HN 0.674 nan 8.270 nan 0.000 0.511 290 C N 2.574 121.848 119.300 -0.043 0.000 2.633 290 C HA 0.081 4.541 4.460 0.000 0.000 0.415 290 C C 1.874 176.789 174.990 -0.125 0.000 1.393 290 C CA -0.447 58.522 59.018 -0.083 0.000 1.700 290 C CB 0.026 27.674 27.740 -0.153 0.000 2.541 290 C HN 0.342 nan 8.230 nan 0.000 0.603 291 R N 3.278 123.659 120.500 -0.198 0.000 2.081 291 R HA -0.104 4.236 4.340 0.000 0.000 0.235 291 R C 1.705 177.921 176.300 -0.139 0.000 1.131 291 R CA 1.518 57.431 56.100 -0.312 0.000 0.960 291 R CB -0.889 28.890 30.300 -0.869 0.000 0.856 291 R HN 0.910 nan 8.270 nan 0.000 0.436 292 F N 1.131 120.958 119.950 -0.205 0.000 2.216 292 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 292 F C 2.103 177.942 175.800 0.066 0.000 1.085 292 F CA 0.864 58.842 58.000 -0.038 0.000 1.326 292 F CB -0.111 38.847 39.000 -0.070 0.000 1.027 292 F HN -0.281 nan 8.300 nan 0.000 0.497 293 V N 0.442 120.352 119.914 -0.007 0.000 2.307 293 V HA -0.285 3.835 4.120 0.000 0.000 0.245 293 V C 2.351 178.344 176.094 -0.169 0.000 1.045 293 V CA 2.081 64.357 62.300 -0.041 0.000 1.024 293 V CB -0.747 31.047 31.823 -0.048 0.000 0.651 293 V HN 0.208 nan 8.190 nan 0.000 0.449 294 K N -0.173 120.149 120.400 -0.130 0.000 2.063 294 K HA -0.218 4.102 4.320 0.000 0.000 0.208 294 K C 2.132 178.637 176.600 -0.158 0.000 1.048 294 K CA 1.667 57.879 56.287 -0.125 0.000 0.928 294 K CB -0.454 31.982 32.500 -0.107 0.000 0.713 294 K HN 0.287 nan 8.250 nan 0.000 0.442 295 L N 0.788 121.908 121.223 -0.173 0.000 1.976 295 L HA -0.161 4.179 4.340 0.000 0.000 0.209 295 L C 2.122 178.847 176.870 -0.242 0.000 1.071 295 L CA 1.785 56.527 54.840 -0.164 0.000 0.746 295 L CB -0.252 41.747 42.059 -0.101 0.000 0.890 295 L HN 0.125 nan 8.230 nan 0.000 0.432 296 M N -0.972 118.388 119.600 -0.399 0.000 2.287 296 M HA -0.016 4.464 4.480 0.000 0.000 0.266 296 M C 1.988 177.956 176.300 -0.554 0.000 1.079 296 M CA 1.348 56.364 55.300 -0.474 0.000 1.146 296 M CB -1.023 31.210 32.600 -0.612 0.000 1.374 296 M HN 0.156 nan 8.290 nan 0.000 0.435 297 K N -0.059 119.960 120.400 -0.636 0.000 2.276 297 K HA 0.370 4.690 4.320 0.000 0.000 0.198 297 K C 0.871 177.276 176.600 -0.326 0.000 1.052 297 K CA 0.794 56.684 56.287 -0.661 0.000 0.984 297 K CB -0.032 31.930 32.500 -0.896 0.000 0.836 297 K HN 0.419 nan 8.250 nan 0.000 0.490 298 G N 1.540 110.214 108.800 -0.210 0.000 2.662 298 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 298 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 298 G C 0.188 175.062 174.900 -0.042 0.000 1.271 298 G CA -0.034 45.000 45.100 -0.110 0.000 0.816 298 G HN 0.076 nan 8.290 nan 0.000 0.608 299 Q N -0.209 119.569 119.800 -0.036 0.000 2.119 299 Q HA 0.133 4.473 4.340 0.000 0.000 0.201 299 Q C 2.777 178.771 176.000 -0.011 0.000 0.972 299 Q CA 2.354 58.143 55.803 -0.023 0.000 0.847 299 Q CB -0.260 28.460 28.738 -0.030 0.000 0.903 299 Q HN 0.675 nan 8.270 nan 0.000 0.433 300 L N -0.735 120.484 121.223 -0.006 0.000 2.083 300 L HA -0.194 4.146 4.340 0.000 0.000 0.209 300 L C 2.154 179.029 176.870 0.008 0.000 1.083 300 L CA 1.470 56.306 54.840 -0.005 0.000 0.752 300 L CB -0.636 41.421 42.059 -0.005 0.000 0.899 300 L HN 0.317 nan 8.230 nan 0.000 0.433 301 Y N 0.890 121.137 120.300 -0.089 0.000 2.145 301 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 301 Y C 2.408 178.266 175.900 -0.070 0.000 1.145 301 Y CA 1.496 59.540 58.100 -0.092 0.000 1.148 301 Y CB -0.199 38.174 38.460 -0.145 0.000 0.981 301 Y HN -0.005 nan 8.280 nan 0.000 0.507 302 I N 0.194 120.745 120.570 -0.032 0.000 2.208 302 I HA -0.348 3.822 4.170 0.000 0.000 0.245 302 I C 1.887 177.920 176.117 -0.139 0.000 1.097 302 I CA 1.750 62.996 61.300 -0.090 0.000 1.363 302 I CB -0.467 37.524 38.000 -0.015 0.000 1.051 302 I HN 0.247 nan 8.210 nan 0.000 0.413 303 D N 0.229 120.569 120.400 -0.101 0.000 2.144 303 D HA -0.120 4.520 4.640 0.000 0.000 0.200 303 D C 2.233 178.460 176.300 -0.122 0.000 0.978 303 D CA 1.464 55.408 54.000 -0.094 0.000 0.833 303 D CB -0.341 40.422 40.800 -0.062 0.000 0.961 303 D HN 0.277 nan 8.370 nan 0.000 0.470 304 T N 0.533 114.997 114.554 -0.151 0.000 2.821 304 T HA -0.058 4.292 4.350 0.000 0.000 0.267 304 T C 2.263 176.836 174.700 -0.213 0.000 1.046 304 T CA 0.403 62.409 62.100 -0.158 0.000 1.139 304 T CB -0.197 68.591 68.868 -0.135 0.000 0.871 304 T HN -0.042 nan 8.240 nan 0.000 0.454 305 V N 1.810 121.524 119.914 -0.333 0.000 2.287 305 V HA -0.191 3.929 4.120 0.000 0.000 0.248 305 V C 2.836 178.803 176.094 -0.211 0.000 1.053 305 V CA 1.836 63.940 62.300 -0.328 0.000 1.027 305 V CB -1.048 30.515 31.823 -0.434 0.000 0.646 305 V HN 0.536 nan 8.190 nan 0.000 0.447 306 A N -0.674 122.033 122.820 -0.189 0.000 2.121 306 A HA 0.101 4.421 4.320 0.000 0.000 0.218 306 A C 2.238 179.746 177.584 -0.127 0.000 1.154 306 A CA 1.578 53.520 52.037 -0.160 0.000 0.679 306 A CB -0.416 18.502 19.000 -0.137 0.000 0.795 306 A HN 0.568 nan 8.150 nan 0.000 0.458 307 A N -0.327 122.423 122.820 -0.116 0.000 2.030 307 A HA 0.144 4.464 4.320 0.000 0.000 0.215 307 A C 1.093 178.629 177.584 -0.080 0.000 1.164 307 A CA 0.159 52.143 52.037 -0.088 0.000 0.697 307 A CB -0.110 18.844 19.000 -0.077 0.000 0.827 307 A HN 0.418 nan 8.150 nan 0.000 0.457 308 K N 1.319 121.665 120.400 -0.091 0.000 2.436 308 K HA 0.093 4.413 4.320 0.000 0.000 0.282 308 K C -1.623 174.937 176.600 -0.066 0.000 1.044 308 K CA -1.159 55.086 56.287 -0.071 0.000 1.028 308 K CB 0.797 33.253 32.500 -0.073 0.000 0.919 308 K HN 0.191 nan 8.250 nan 0.000 0.474 309 P HA -0.295 nan 4.420 nan 0.000 0.216 309 P C 1.423 178.697 177.300 -0.043 0.000 1.167 309 P CA 1.214 64.288 63.100 -0.042 0.000 0.914 309 P CB 0.103 31.787 31.700 -0.028 0.000 0.793 310 V N -0.029 119.866 119.914 -0.033 0.000 2.324 310 V HA -0.232 3.888 4.120 0.000 0.000 0.250 310 V C 2.631 178.698 176.094 -0.045 0.000 1.060 310 V CA 1.758 64.043 62.300 -0.025 0.000 1.042 310 V CB -1.156 30.663 31.823 -0.007 0.000 0.650 310 V HN -0.031 nan 8.190 nan 0.000 0.450 311 L N -0.133 121.048 121.223 -0.070 0.000 2.072 311 L HA 0.010 4.350 4.340 0.000 0.000 0.205 311 L C 2.833 179.598 176.870 -0.175 0.000 1.079 311 L CA 1.361 56.127 54.840 -0.123 0.000 0.752 311 L CB -0.968 41.013 42.059 -0.130 0.000 0.906 311 L HN 0.407 nan 8.230 nan 0.000 0.436 312 A N 0.264 123.002 122.820 -0.137 0.000 1.940 312 A HA -0.224 4.096 4.320 0.000 0.000 0.219 312 A C 2.156 179.669 177.584 -0.118 0.000 1.176 312 A CA 1.718 53.674 52.037 -0.134 0.000 0.631 312 A CB -0.410 18.535 19.000 -0.093 0.000 0.814 312 A HN 0.481 nan 8.150 nan 0.000 0.446 313 E N -0.437 119.713 120.200 -0.082 0.000 2.152 313 E HA -0.162 4.188 4.350 0.000 0.000 0.192 313 E C 1.924 178.499 176.600 -0.041 0.000 0.983 313 E CA 0.992 57.363 56.400 -0.049 0.000 0.818 313 E CB -0.176 29.509 29.700 -0.026 0.000 0.758 313 E HN 0.729 nan 8.360 nan 0.000 0.467 314 E N 1.038 121.197 120.200 -0.069 0.000 2.077 314 E HA -0.218 4.132 4.350 0.000 0.000 0.193 314 E C 2.034 178.603 176.600 -0.052 0.000 0.989 314 E CA 1.031 57.421 56.400 -0.017 0.000 0.800 314 E CB 0.002 29.667 29.700 -0.059 0.000 0.746 314 E HN -0.057 nan 8.360 nan 0.000 0.452 315 K N 0.988 121.197 120.400 -0.318 0.000 2.097 315 K HA -0.138 4.182 4.320 0.000 0.000 0.206 315 K C -0.029 176.537 176.600 -0.056 0.000 1.049 315 K CA 1.198 57.255 56.287 -0.385 0.000 0.933 315 K CB 0.100 32.348 32.500 -0.420 0.000 0.717 315 K HN 0.032 nan 8.250 nan 0.000 0.442 316 E N 0.000 120.176 120.200 -0.041 0.000 2.725 316 E HA 0.000 4.350 4.350 0.000 0.000 0.291 316 E CA 0.000 56.401 56.400 0.001 0.000 0.976 316 E CB 0.000 29.728 29.700 0.046 0.000 0.812 316 E HN 0.000 nan 8.360 nan 0.000 0.440