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 1ub4_1_B DATA FIRST_RESID 202 DATA SEQUENCE VSRYVPDMGD LIWVDFXXXX XXXXXXHRPA VVLSPFMYNN KTGMCLCVPC DATA SEQUENCE TTQSKGYPFE VVLSGQERDG VALADQVKSI AWRARGATKK GTVAPEELQL DATA SEQUENCE IKAKINVLIG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 202 V C 0.000 176.121 176.094 0.045 0.000 1.182 202 V CA 0.000 62.320 62.300 0.034 0.000 1.235 202 V CB 0.000 31.844 31.823 0.034 0.000 1.184 203 S N 4.212 119.942 115.700 0.049 0.000 2.422 203 S HA 0.668 5.139 4.470 0.001 0.000 0.298 203 S C -0.387 174.264 174.600 0.086 0.000 1.118 203 S CA -0.690 57.547 58.200 0.062 0.000 1.083 203 S CB 0.186 63.416 63.200 0.051 0.000 0.971 203 S HN 0.590 nan 8.310 nan 0.000 0.478 204 R N 3.061 123.627 120.500 0.110 0.000 2.637 204 R HA 0.261 4.601 4.340 0.001 0.000 0.291 204 R C -1.053 175.362 176.300 0.192 0.000 0.963 204 R CA -0.711 55.480 56.100 0.152 0.000 0.901 204 R CB 1.025 31.415 30.300 0.150 0.000 1.160 204 R HN 0.748 nan 8.270 nan 0.000 0.457 205 Y N 1.846 122.202 120.300 0.094 0.000 2.377 205 Y HA 0.252 4.803 4.550 0.001 0.000 0.330 205 Y C -0.704 175.219 175.900 0.038 0.000 1.108 205 Y CA -0.280 57.851 58.100 0.051 0.000 1.308 205 Y CB 0.810 39.281 38.460 0.019 0.000 1.216 205 Y HN 0.209 nan 8.280 nan 0.000 0.518 206 V N 9.247 128.773 119.914 -0.648 0.000 2.444 206 V HA 0.361 4.481 4.120 0.001 0.000 0.294 206 V C -2.289 173.126 176.094 -1.133 0.000 1.022 206 V CA -2.195 59.615 62.300 -0.818 0.000 0.850 206 V CB 1.571 33.331 31.823 -0.105 0.000 0.992 206 V HN 0.739 nan 8.190 nan 0.000 0.426 207 P HA 0.188 nan 4.420 nan 0.000 0.268 207 P C -0.848 176.299 177.300 -0.255 0.000 1.204 207 P CA 0.083 62.699 63.100 -0.807 0.000 0.768 207 P CB 0.584 31.819 31.700 -0.776 0.000 0.842 208 D N 1.715 122.099 120.400 -0.026 0.000 2.272 208 D HA 0.272 4.912 4.640 0.001 0.000 0.247 208 D C -0.236 176.096 176.300 0.054 0.000 0.990 208 D CA -0.852 53.202 54.000 0.089 0.000 0.931 208 D CB 0.962 41.791 40.800 0.050 0.000 1.195 208 D HN 0.206 nan 8.370 nan 0.000 0.477 209 M N 1.679 121.322 119.600 0.073 0.000 2.260 209 M HA 0.240 4.720 4.480 0.001 0.000 0.348 209 M C 0.996 177.322 176.300 0.043 0.000 1.342 209 M CA 1.424 56.757 55.300 0.054 0.000 1.040 209 M CB -0.040 32.594 32.600 0.057 0.000 1.810 209 M HN 0.713 nan 8.290 nan 0.000 0.453 210 G N 3.074 111.899 108.800 0.042 0.000 2.217 210 G HA2 -0.207 3.753 3.960 0.001 0.000 0.246 210 G HA3 -0.207 3.753 3.960 0.001 0.000 0.246 210 G C -0.402 174.524 174.900 0.042 0.000 0.990 210 G CA 0.134 45.256 45.100 0.038 0.000 0.627 210 G HN 0.710 nan 8.290 nan 0.000 0.522 211 D N 0.151 120.582 120.400 0.053 0.000 2.372 211 D HA 0.488 5.128 4.640 0.001 0.000 0.243 211 D C 0.326 176.667 176.300 0.069 0.000 1.121 211 D CA -0.156 53.884 54.000 0.066 0.000 0.898 211 D CB 1.573 42.449 40.800 0.125 0.000 1.202 211 D HN 0.295 nan 8.370 nan 0.000 0.428 212 L N 3.552 124.805 121.223 0.051 0.000 2.272 212 L HA 0.461 4.802 4.340 0.001 0.000 0.289 212 L C -0.560 176.349 176.870 0.066 0.000 1.032 212 L CA -0.323 54.560 54.840 0.073 0.000 0.810 212 L CB 0.398 42.489 42.059 0.054 0.000 1.205 212 L HN 0.364 nan 8.230 nan 0.000 0.422 213 I N 0.425 121.087 120.570 0.154 0.000 3.002 213 I HA 0.623 4.794 4.170 0.001 0.000 0.310 213 I C -1.539 174.825 176.117 0.412 0.000 1.087 213 I CA -0.762 60.648 61.300 0.184 0.000 1.017 213 I CB 2.094 40.229 38.000 0.224 0.000 1.226 213 I HN 0.486 nan 8.210 nan 0.000 0.443 214 W N 3.124 124.485 121.300 0.103 0.000 2.532 214 W HA 0.658 5.319 4.660 0.000 0.000 0.321 214 W C -0.864 175.727 176.519 0.120 0.000 1.037 214 W CA -1.148 56.276 57.345 0.132 0.000 1.220 214 W CB 1.779 31.290 29.460 0.086 0.000 1.361 214 W HN 0.178 nan 8.180 nan 0.000 0.468 215 V N 4.440 124.555 119.914 0.335 0.000 2.532 215 V HA 0.277 4.397 4.120 0.001 0.000 0.295 215 V C 0.247 176.401 176.094 0.100 0.000 1.041 215 V CA -0.822 61.625 62.300 0.246 0.000 0.926 215 V CB 1.454 33.436 31.823 0.264 0.000 0.992 215 V HN 0.328 nan 8.190 nan 0.000 0.457 216 D N 3.008 123.418 120.400 0.018 0.000 2.358 216 D HA 0.593 5.234 4.640 0.001 0.000 0.244 216 D C -0.371 175.852 176.300 -0.127 0.000 1.163 216 D CA 0.362 54.227 54.000 -0.225 0.000 0.945 216 D CB 1.374 42.111 40.800 -0.105 0.000 1.152 216 D HN 0.405 nan 8.370 nan 0.000 0.451 229 R N 5.430 126.062 120.500 0.221 0.000 2.564 229 R HA 0.226 4.566 4.340 0.001 0.000 0.282 229 R C -2.942 173.415 176.300 0.094 0.000 1.573 229 R CA -1.618 54.546 56.100 0.107 0.000 1.588 229 R CB 1.450 31.908 30.300 0.263 0.000 1.154 229 R HN 0.321 nan 8.270 nan 0.000 0.606 230 P HA 0.265 nan 4.420 nan 0.000 0.280 230 P C -0.998 176.397 177.300 0.158 0.000 1.244 230 P CA -0.145 63.075 63.100 0.200 0.000 0.784 230 P CB 1.894 33.684 31.700 0.150 0.000 0.913 231 A N 3.014 125.961 122.820 0.212 0.000 2.587 231 A HA 0.591 4.912 4.320 0.001 0.000 0.293 231 A C -1.182 176.485 177.584 0.139 0.000 1.087 231 A CA -0.649 51.475 52.037 0.146 0.000 0.692 231 A CB 1.495 20.579 19.000 0.139 0.000 1.291 231 A HN 0.272 nan 8.150 nan 0.000 0.407 232 V N 1.511 121.488 119.914 0.105 0.000 2.370 232 V HA 0.355 4.475 4.120 0.001 0.000 0.283 232 V C 0.035 176.177 176.094 0.080 0.000 1.023 232 V CA -0.571 61.782 62.300 0.089 0.000 0.857 232 V CB 1.345 33.213 31.823 0.075 0.000 0.985 232 V HN 0.642 nan 8.190 nan 0.000 0.443 233 V N 6.875 126.833 119.914 0.073 0.000 2.508 233 V HA 0.158 4.279 4.120 0.001 0.000 0.281 233 V C 1.009 177.135 176.094 0.052 0.000 1.041 233 V CA 0.224 62.560 62.300 0.060 0.000 1.016 233 V CB 1.062 32.906 31.823 0.035 0.000 0.984 233 V HN 0.746 nan 8.190 nan 0.000 0.478 234 L N 3.312 124.565 121.223 0.050 0.000 2.425 234 L HA 0.136 4.476 4.340 0.001 0.000 0.215 234 L C 1.317 178.202 176.870 0.025 0.000 1.065 234 L CA 0.280 55.141 54.840 0.036 0.000 0.842 234 L CB 0.113 42.189 42.059 0.029 0.000 1.033 234 L HN 0.766 nan 8.230 nan 0.000 0.474 235 S N 0.144 115.863 115.700 0.031 0.000 2.601 235 S HA 0.393 4.863 4.470 0.001 0.000 0.271 235 S C -2.520 172.125 174.600 0.075 0.000 1.305 235 S CA -1.414 56.797 58.200 0.018 0.000 1.022 235 S CB 0.680 63.879 63.200 -0.002 0.000 0.940 235 S HN -0.143 nan 8.310 nan 0.000 0.525 236 P HA 0.124 nan 4.420 nan 0.000 0.268 236 P C 0.470 177.873 177.300 0.172 0.000 1.205 236 P CA -0.475 62.702 63.100 0.129 0.000 0.771 236 P CB 0.198 31.966 31.700 0.114 0.000 0.858 237 F N 3.369 123.337 119.950 0.030 0.000 2.115 237 F HA -0.263 4.264 4.527 0.001 0.000 0.300 237 F C 2.141 177.967 175.800 0.042 0.000 1.092 237 F CA 1.791 59.789 58.000 -0.003 0.000 1.245 237 F CB -0.426 38.556 39.000 -0.031 0.000 0.995 237 F HN 0.216 nan 8.300 nan 0.000 0.481 238 M N -1.122 118.532 119.600 0.089 0.000 2.108 238 M HA -0.277 4.204 4.480 0.001 0.000 0.261 238 M C 2.197 178.466 176.300 -0.052 0.000 1.066 238 M CA 2.156 57.453 55.300 -0.005 0.000 1.107 238 M CB -0.545 32.128 32.600 0.122 0.000 1.356 238 M HN 0.459 nan 8.290 nan 0.000 0.406 239 Y N 0.985 121.244 120.300 -0.069 0.000 2.184 239 Y HA -0.192 4.359 4.550 0.002 0.000 0.290 239 Y C 1.928 177.806 175.900 -0.036 0.000 1.129 239 Y CA 1.865 59.943 58.100 -0.037 0.000 1.144 239 Y CB -0.401 38.059 38.460 0.001 0.000 0.995 239 Y HN 0.333 nan 8.280 nan 0.000 0.513 240 N N 0.746 119.445 118.700 -0.002 0.000 2.104 240 N HA -0.214 4.526 4.740 0.001 0.000 0.190 240 N C 1.503 177.024 175.510 0.018 0.000 1.024 240 N CA 1.571 54.638 53.050 0.029 0.000 0.853 240 N CB -0.785 37.657 38.487 -0.076 0.000 1.008 240 N HN 0.411 nan 8.380 nan 0.000 0.424 241 N N 1.027 119.541 118.700 -0.310 0.000 2.188 241 N HA -0.085 4.655 4.740 0.001 0.000 0.184 241 N C 1.476 176.881 175.510 -0.176 0.000 1.018 241 N CA 1.031 53.908 53.050 -0.288 0.000 0.858 241 N CB -0.013 38.029 38.487 -0.741 0.000 0.989 241 N HN 0.238 nan 8.380 nan 0.000 0.426 242 K N -0.920 119.347 120.400 -0.222 0.000 2.167 242 K HA -0.009 4.312 4.320 0.001 0.000 0.203 242 K C 1.444 177.910 176.600 -0.224 0.000 1.052 242 K CA 1.524 57.700 56.287 -0.185 0.000 0.956 242 K CB -0.005 32.406 32.500 -0.149 0.000 0.735 242 K HN 0.394 nan 8.250 nan 0.000 0.451 243 T N -4.378 109.974 114.554 -0.336 0.000 3.015 243 T HA 0.192 4.543 4.350 0.001 0.000 0.250 243 T C 1.352 175.859 174.700 -0.322 0.000 1.057 243 T CA 0.473 62.357 62.100 -0.360 0.000 1.066 243 T CB 0.478 68.979 68.868 -0.611 0.000 0.959 243 T HN 0.276 nan 8.240 nan 0.000 0.488 244 G N 1.543 110.153 108.800 -0.318 0.000 2.148 244 G HA2 -0.237 3.724 3.960 0.001 0.000 0.254 244 G HA3 -0.237 3.724 3.960 0.001 0.000 0.254 244 G C -0.082 174.382 174.900 -0.727 0.000 0.981 244 G CA 0.599 45.276 45.100 -0.706 0.000 0.670 244 G HN 0.611 nan 8.290 nan 0.000 0.528 245 M N -0.559 118.938 119.600 -0.172 0.000 2.716 245 M HA 0.729 5.209 4.480 0.001 0.000 0.307 245 M C 0.359 176.947 176.300 0.479 0.000 1.223 245 M CA -0.505 54.859 55.300 0.107 0.000 0.871 245 M CB 2.680 35.317 32.600 0.061 0.000 1.739 245 M HN 0.773 nan 8.290 nan 0.000 0.475 246 C N -0.198 119.400 119.300 0.495 0.000 3.239 246 C HA 0.737 5.198 4.460 0.001 0.000 0.329 246 C C -1.311 173.842 174.990 0.271 0.000 1.252 246 C CA -1.252 58.018 59.018 0.420 0.000 1.323 246 C CB 0.414 28.310 27.740 0.259 0.000 1.663 246 C HN 0.926 nan 8.230 nan 0.000 0.487 247 L N 2.308 123.636 121.223 0.174 0.000 2.307 247 L HA 0.789 5.129 4.340 0.001 0.000 0.282 247 L C 0.490 177.411 176.870 0.085 0.000 1.051 247 L CA 0.118 55.014 54.840 0.094 0.000 0.804 247 L CB 1.305 43.374 42.059 0.017 0.000 1.197 247 L HN 1.155 nan 8.230 nan 0.000 0.431 248 C N 1.378 120.727 119.300 0.081 0.000 3.332 248 C HA 0.871 5.331 4.460 0.001 0.000 0.329 248 C C -0.512 174.518 174.990 0.067 0.000 1.434 248 C CA -0.883 58.182 59.018 0.079 0.000 1.314 248 C CB 1.284 29.085 27.740 0.102 0.000 1.664 248 C HN 0.630 nan 8.230 nan 0.000 0.457 249 V N -2.293 117.661 119.914 0.068 0.000 2.735 249 V HA 0.886 5.007 4.120 0.001 0.000 0.310 249 V C -2.778 173.354 176.094 0.064 0.000 1.061 249 V CA -1.864 60.472 62.300 0.059 0.000 0.913 249 V CB 1.633 33.493 31.823 0.063 0.000 1.005 249 V HN 0.985 nan 8.190 nan 0.000 0.428 250 P HA 0.333 nan 4.420 nan 0.000 0.274 250 P C -0.605 176.717 177.300 0.037 0.000 1.231 250 P CA -0.128 62.995 63.100 0.037 0.000 0.790 250 P CB 1.236 32.941 31.700 0.008 0.000 0.951 251 C N 0.845 120.161 119.300 0.027 0.000 2.454 251 C HA 0.783 5.243 4.460 0.001 0.000 0.336 251 C C 0.690 175.667 174.990 -0.020 0.000 1.189 251 C CA 0.074 59.108 59.018 0.027 0.000 1.877 251 C CB 1.573 29.347 27.740 0.058 0.000 2.348 251 C HN 0.634 nan 8.230 nan 0.000 0.508 252 T N -0.732 113.818 114.554 -0.007 0.000 2.883 252 T HA 0.456 4.806 4.350 0.001 0.000 0.301 252 T C 0.880 175.579 174.700 -0.002 0.000 1.158 252 T CA 0.056 62.138 62.100 -0.030 0.000 1.007 252 T CB 1.454 70.307 68.868 -0.025 0.000 1.186 252 T HN 0.824 nan 8.240 nan 0.000 0.499 253 T N 0.359 114.909 114.554 -0.007 0.000 3.054 253 T HA 0.145 4.495 4.350 0.001 0.000 0.259 253 T C 0.679 175.392 174.700 0.022 0.000 1.092 253 T CA 0.234 62.345 62.100 0.018 0.000 1.121 253 T CB -0.197 68.685 68.868 0.024 0.000 0.912 253 T HN 0.707 nan 8.240 nan 0.000 0.489 254 Q N 1.312 121.120 119.800 0.013 0.000 2.322 254 Q HA 0.672 5.013 4.340 0.001 0.000 0.265 254 Q C -0.744 175.272 176.000 0.026 0.000 0.985 254 Q CA -0.770 55.044 55.803 0.018 0.000 0.849 254 Q CB 1.811 30.555 28.738 0.010 0.000 1.274 254 Q HN 0.050 nan 8.270 nan 0.000 0.449 255 S N 1.993 117.713 115.700 0.033 0.000 2.523 255 S HA 0.204 4.674 4.470 0.001 0.000 0.275 255 S C 0.022 174.649 174.600 0.046 0.000 1.281 255 S CA -0.419 57.809 58.200 0.046 0.000 1.050 255 S CB 0.459 63.684 63.200 0.043 0.000 0.937 255 S HN 0.726 nan 8.310 nan 0.000 0.492 256 K N 2.785 123.224 120.400 0.066 0.000 2.447 256 K HA 0.281 4.602 4.320 0.001 0.000 0.205 256 K C 0.985 177.637 176.600 0.086 0.000 1.059 256 K CA 0.329 56.654 56.287 0.064 0.000 1.065 256 K CB 0.737 33.269 32.500 0.052 0.000 0.885 256 K HN 0.912 nan 8.250 nan 0.000 0.545 257 G N 1.491 110.346 108.800 0.092 0.000 2.157 257 G HA2 -0.332 3.629 3.960 0.001 0.000 0.248 257 G HA3 -0.332 3.629 3.960 0.001 0.000 0.248 257 G C -0.283 174.686 174.900 0.116 0.000 0.979 257 G CA -0.054 45.092 45.100 0.077 0.000 0.650 257 G HN 0.368 nan 8.290 nan 0.000 0.529 258 Y N 2.642 122.960 120.300 0.029 0.000 2.526 258 Y HA 0.360 4.911 4.550 0.001 0.000 0.330 258 Y C -0.087 175.834 175.900 0.036 0.000 1.156 258 Y CA -1.093 57.039 58.100 0.054 0.000 1.419 258 Y CB 0.942 39.452 38.460 0.083 0.000 1.250 258 Y HN 0.055 nan 8.280 nan 0.000 0.540 259 P HA -0.246 nan 4.420 nan 0.000 0.217 259 P C 0.842 177.786 177.300 -0.593 0.000 1.148 259 P CA 1.742 64.534 63.100 -0.514 0.000 0.828 259 P CB -0.080 31.264 31.700 -0.593 0.000 0.783 260 F N 0.034 119.706 119.950 -0.462 0.000 2.797 260 F HA 0.126 4.652 4.527 -0.001 0.000 0.302 260 F C 1.222 177.043 175.800 0.034 0.000 1.130 260 F CA -0.073 57.841 58.000 -0.143 0.000 1.387 260 F CB -0.490 38.477 39.000 -0.055 0.000 1.107 260 F HN -0.136 nan 8.300 nan 0.000 0.577 261 E N 0.605 120.906 120.200 0.168 0.000 2.360 261 E HA 0.284 4.634 4.350 0.001 0.000 0.269 261 E C -0.627 176.019 176.600 0.078 0.000 1.022 261 E CA -0.181 56.315 56.400 0.159 0.000 0.887 261 E CB 1.636 31.423 29.700 0.146 0.000 0.990 261 E HN -0.148 nan 8.360 nan 0.000 0.426 262 V N 3.894 123.856 119.914 0.081 0.000 2.483 262 V HA 0.122 4.243 4.120 0.001 0.000 0.297 262 V C -0.181 175.943 176.094 0.050 0.000 1.027 262 V CA -0.866 61.465 62.300 0.051 0.000 0.855 262 V CB 1.852 33.707 31.823 0.054 0.000 0.995 262 V HN 0.427 nan 8.190 nan 0.000 0.424 263 V N 6.679 126.614 119.914 0.036 0.000 2.521 263 V HA 0.216 4.337 4.120 0.001 0.000 0.286 263 V C 0.158 176.272 176.094 0.033 0.000 1.034 263 V CA -0.039 62.282 62.300 0.035 0.000 1.045 263 V CB 0.942 32.780 31.823 0.026 0.000 0.974 263 V HN 0.596 nan 8.190 nan 0.000 0.480 264 L N 5.886 127.131 121.223 0.038 0.000 2.264 264 L HA 0.389 4.730 4.340 0.001 0.000 0.287 264 L C 0.731 177.619 176.870 0.031 0.000 1.039 264 L CA -0.184 54.678 54.840 0.036 0.000 0.829 264 L CB 1.188 43.274 42.059 0.045 0.000 1.211 264 L HN 0.794 nan 8.230 nan 0.000 0.427 265 S N 1.307 117.021 115.700 0.024 0.000 2.593 265 S HA 0.425 4.896 4.470 0.001 0.000 0.269 265 S C 1.147 175.758 174.600 0.018 0.000 1.334 265 S CA 0.057 58.269 58.200 0.019 0.000 1.015 265 S CB 1.354 64.563 63.200 0.014 0.000 0.912 265 S HN 1.001 nan 8.310 nan 0.000 0.541 266 G N 0.367 109.176 108.800 0.016 0.000 2.323 266 G HA2 -0.209 3.751 3.960 0.001 0.000 0.292 266 G HA3 -0.209 3.751 3.960 0.001 0.000 0.292 266 G C -0.272 174.638 174.900 0.017 0.000 1.040 266 G CA 0.443 45.550 45.100 0.013 0.000 0.942 266 G HN 0.869 nan 8.290 nan 0.000 0.506 267 Q N -0.835 118.980 119.800 0.026 0.000 2.490 267 Q HA 0.551 4.892 4.340 0.001 0.000 0.255 267 Q C 0.925 176.953 176.000 0.047 0.000 0.997 267 Q CA -0.534 55.291 55.803 0.038 0.000 0.709 267 Q CB 1.180 29.946 28.738 0.047 0.000 1.255 267 Q HN 0.327 nan 8.270 nan 0.000 0.486 268 E N 1.649 121.876 120.200 0.046 0.000 2.021 268 E HA -0.109 4.241 4.350 0.001 0.000 0.200 268 E C -0.185 176.462 176.600 0.078 0.000 1.015 268 E CA 1.537 57.969 56.400 0.054 0.000 0.824 268 E CB 0.319 30.048 29.700 0.049 0.000 0.762 268 E HN 0.406 nan 8.360 nan 0.000 0.454 269 R N 1.050 121.617 120.500 0.112 0.000 2.500 269 R HA 0.149 4.490 4.340 0.001 0.000 0.277 269 R C -0.648 175.742 176.300 0.150 0.000 1.026 269 R CA -0.352 55.843 56.100 0.157 0.000 1.058 269 R CB 0.635 31.094 30.300 0.265 0.000 1.078 269 R HN 0.099 nan 8.270 nan 0.000 0.509 270 D N 1.359 121.833 120.400 0.123 0.000 2.886 270 D HA -0.153 4.487 4.640 0.001 0.000 0.221 270 D C 0.522 176.871 176.300 0.081 0.000 1.227 270 D CA 1.127 55.177 54.000 0.083 0.000 0.746 270 D CB -0.764 40.090 40.800 0.091 0.000 0.935 270 D HN 0.998 nan 8.370 nan 0.000 0.399 271 G N -0.181 108.658 108.800 0.065 0.000 3.181 271 G HA2 0.301 4.261 3.960 0.001 0.000 0.219 271 G HA3 0.301 4.261 3.960 0.001 0.000 0.219 271 G C 0.606 175.537 174.900 0.052 0.000 1.182 271 G CA 0.527 45.661 45.100 0.057 0.000 0.791 271 G HN 0.508 nan 8.290 nan 0.000 0.537 272 V N -1.730 118.216 119.914 0.054 0.000 2.623 272 V HA 0.862 4.983 4.120 0.001 0.000 0.304 272 V C -0.524 175.610 176.094 0.065 0.000 1.054 272 V CA -0.880 61.455 62.300 0.059 0.000 0.882 272 V CB 1.406 33.265 31.823 0.060 0.000 1.002 272 V HN 0.342 nan 8.190 nan 0.000 0.424 273 A N 6.202 129.067 122.820 0.075 0.000 2.310 273 A HA 0.835 5.156 4.320 0.001 0.000 0.299 273 A C -0.318 177.334 177.584 0.113 0.000 1.147 273 A CA -0.742 51.345 52.037 0.083 0.000 0.818 273 A CB 0.849 19.897 19.000 0.080 0.000 1.096 273 A HN 1.120 nan 8.150 nan 0.000 0.495 274 L N 3.074 124.365 121.223 0.112 0.000 2.314 274 L HA 0.286 4.626 4.340 0.001 0.000 0.275 274 L C 1.523 178.487 176.870 0.156 0.000 1.068 274 L CA -0.386 54.553 54.840 0.164 0.000 0.894 274 L CB 0.903 43.025 42.059 0.104 0.000 1.275 274 L HN 0.952 nan 8.230 nan 0.000 0.432 275 A N 2.069 125.017 122.820 0.214 0.000 1.978 275 A HA -0.220 4.101 4.320 0.001 0.000 0.220 275 A C 1.853 179.503 177.584 0.109 0.000 1.170 275 A CA 1.947 54.098 52.037 0.190 0.000 0.636 275 A CB -0.269 18.887 19.000 0.261 0.000 0.810 275 A HN 0.837 nan 8.150 nan 0.000 0.448 276 D N -0.553 119.838 120.400 -0.015 0.000 2.347 276 D HA -0.094 4.547 4.640 0.001 0.000 0.215 276 D C 0.854 177.056 176.300 -0.163 0.000 0.976 276 D CA 0.550 54.352 54.000 -0.329 0.000 0.884 276 D CB -0.518 39.648 40.800 -1.056 0.000 0.915 276 D HN 0.571 nan 8.370 nan 0.000 0.526 277 Q N 0.963 120.728 119.800 -0.058 0.000 2.823 277 Q HA 0.262 4.603 4.340 0.001 0.000 0.370 277 Q C -0.456 175.537 176.000 -0.012 0.000 1.110 277 Q CA -0.395 55.384 55.803 -0.040 0.000 0.990 277 Q CB 1.159 29.880 28.738 -0.029 0.000 1.383 277 Q HN 0.055 nan 8.270 nan 0.000 0.430 278 V N 2.365 122.271 119.914 -0.013 0.000 2.788 278 V HA -0.022 4.099 4.120 0.001 0.000 0.307 278 V C 0.326 176.427 176.094 0.011 0.000 1.069 278 V CA 0.563 62.867 62.300 0.007 0.000 1.173 278 V CB 0.160 31.984 31.823 0.002 0.000 0.925 278 V HN 0.461 nan 8.190 nan 0.000 0.492 279 K N 1.935 122.353 120.400 0.031 0.000 2.551 279 K HA 0.618 4.938 4.320 0.001 0.000 0.269 279 K C -1.047 175.591 176.600 0.065 0.000 0.949 279 K CA -0.601 55.710 56.287 0.039 0.000 0.849 279 K CB 1.952 34.475 32.500 0.039 0.000 1.411 279 K HN 0.456 nan 8.250 nan 0.000 0.432 280 S N 2.469 118.212 115.700 0.071 0.000 2.480 280 S HA 0.623 5.093 4.470 0.001 0.000 0.286 280 S C -0.058 174.610 174.600 0.113 0.000 1.180 280 S CA -0.885 57.378 58.200 0.105 0.000 1.075 280 S CB 0.007 63.268 63.200 0.102 0.000 0.996 280 S HN 0.585 nan 8.310 nan 0.000 0.487 281 I N 1.463 122.126 120.570 0.155 0.000 2.730 281 I HA 0.810 4.980 4.170 0.001 0.000 0.298 281 I C -0.207 176.003 176.117 0.155 0.000 1.089 281 I CA -1.396 59.995 61.300 0.152 0.000 1.041 281 I CB 2.021 40.129 38.000 0.180 0.000 1.235 281 I HN 0.601 nan 8.210 nan 0.000 0.423 282 A N 6.439 129.306 122.820 0.078 0.000 3.056 282 A HA 0.170 4.490 4.320 0.001 0.000 0.274 282 A C 0.884 178.441 177.584 -0.045 0.000 1.661 282 A CA -0.662 51.352 52.037 -0.038 0.000 1.363 282 A CB -0.800 18.165 19.000 -0.059 0.000 1.139 282 A HN 1.006 nan 8.150 nan 0.000 0.598 283 W N 1.922 123.240 121.300 0.030 0.000 2.363 283 W HA -0.235 4.425 4.660 0.000 0.000 0.296 283 W C 1.372 177.903 176.519 0.020 0.000 1.212 283 W CA 1.166 58.535 57.345 0.040 0.000 1.260 283 W CB -0.542 28.943 29.460 0.041 0.000 1.131 283 W HN 0.653 nan 8.180 nan 0.000 0.530 284 R N 1.613 121.407 120.500 -1.177 0.000 2.075 284 R HA -0.067 4.273 4.340 0.001 0.000 0.232 284 R C 2.646 178.713 176.300 -0.388 0.000 1.126 284 R CA 2.138 57.612 56.100 -1.044 0.000 0.963 284 R CB -0.678 28.816 30.300 -1.343 0.000 0.858 284 R HN 0.116 nan 8.270 nan 0.000 0.435 285 A N 0.902 123.532 122.820 -0.316 0.000 1.898 285 A HA -0.113 4.207 4.320 0.001 0.000 0.216 285 A C 2.147 179.692 177.584 -0.065 0.000 1.181 285 A CA 1.315 53.258 52.037 -0.157 0.000 0.620 285 A CB -0.317 18.604 19.000 -0.131 0.000 0.819 285 A HN 0.345 nan 8.150 nan 0.000 0.442 286 R N -1.413 119.073 120.500 -0.023 0.000 2.127 286 R HA 0.301 4.642 4.340 0.001 0.000 0.217 286 R C 0.696 177.039 176.300 0.071 0.000 1.074 286 R CA 0.542 56.667 56.100 0.042 0.000 0.991 286 R CB -0.111 30.241 30.300 0.086 0.000 0.895 286 R HN 0.703 nan 8.270 nan 0.000 0.450 287 G N 0.110 108.981 108.800 0.118 0.000 2.911 287 G HA2 0.176 4.136 3.960 0.001 0.000 0.686 287 G HA3 0.176 4.136 3.960 0.001 0.000 0.686 287 G C -1.157 173.897 174.900 0.257 0.000 1.136 287 G CA -0.553 44.653 45.100 0.176 0.000 0.764 287 G HN 0.403 nan 8.290 nan 0.000 0.626 288 A N 1.228 124.260 122.820 0.354 0.000 2.515 288 A HA 1.005 5.326 4.320 0.001 0.000 0.298 288 A C -0.066 177.718 177.584 0.332 0.000 1.059 288 A CA 0.059 52.316 52.037 0.367 0.000 0.698 288 A CB 2.177 21.444 19.000 0.444 0.000 1.289 288 A HN 1.606 nan 8.150 nan 0.000 0.404 289 T N 1.529 116.192 114.554 0.182 0.000 2.848 289 T HA 0.400 4.751 4.350 0.001 0.000 0.285 289 T C -0.369 174.162 174.700 -0.282 0.000 0.995 289 T CA -0.518 61.535 62.100 -0.078 0.000 0.970 289 T CB 1.371 70.205 68.868 -0.057 0.000 0.976 289 T HN 0.662 nan 8.240 nan 0.000 0.441 290 K N 2.293 122.268 120.400 -0.709 0.000 2.322 290 K HA 0.232 4.552 4.320 0.001 0.000 0.283 290 K C 0.452 176.786 176.600 -0.443 0.000 1.042 290 K CA -0.405 55.519 56.287 -0.605 0.000 0.958 290 K CB 0.351 32.339 32.500 -0.853 0.000 0.984 290 K HN 0.278 nan 8.250 nan 0.000 0.473 291 K N 2.012 122.191 120.400 -0.367 0.000 2.402 291 K HA 0.248 4.569 4.320 0.001 0.000 0.203 291 K C 0.352 176.808 176.600 -0.241 0.000 1.077 291 K CA 0.057 56.085 56.287 -0.432 0.000 1.051 291 K CB 1.633 33.710 32.500 -0.705 0.000 0.907 291 K HN 0.836 nan 8.250 nan 0.000 0.554 292 G N 0.513 109.220 108.800 -0.155 0.000 2.320 292 G HA2 0.266 4.227 3.960 0.001 0.000 0.296 292 G HA3 0.266 4.227 3.960 0.001 0.000 0.296 292 G C -1.543 173.331 174.900 -0.043 0.000 1.306 292 G CA -0.396 44.653 45.100 -0.086 0.000 0.836 292 G HN -0.033 nan 8.290 nan 0.000 0.517 293 T N -2.512 112.029 114.554 -0.021 0.000 2.916 293 T HA 0.702 5.052 4.350 0.001 0.000 0.298 293 T C -0.882 173.823 174.700 0.008 0.000 1.031 293 T CA -0.681 61.417 62.100 -0.002 0.000 0.993 293 T CB 1.824 70.687 68.868 -0.008 0.000 1.045 293 T HN 0.958 nan 8.240 nan 0.000 0.454 294 V N 2.451 122.376 119.914 0.018 0.000 2.472 294 V HA 0.731 4.851 4.120 0.001 0.000 0.290 294 V C 1.010 177.115 176.094 0.017 0.000 1.037 294 V CA -0.938 61.376 62.300 0.022 0.000 0.908 294 V CB 1.325 33.167 31.823 0.033 0.000 0.985 294 V HN 1.310 nan 8.190 nan 0.000 0.454 295 A N 6.065 128.894 122.820 0.015 0.000 2.498 295 A HA 0.357 4.678 4.320 0.001 0.000 0.239 295 A C -1.351 176.241 177.584 0.013 0.000 1.068 295 A CA -0.696 51.347 52.037 0.011 0.000 0.766 295 A CB -0.159 18.846 19.000 0.009 0.000 1.003 295 A HN 0.744 nan 8.150 nan 0.000 0.497 296 P HA -0.212 nan 4.420 nan 0.000 0.216 296 P C 1.496 178.803 177.300 0.012 0.000 1.150 296 P CA 1.443 64.550 63.100 0.012 0.000 0.843 296 P CB 0.205 31.910 31.700 0.008 0.000 0.787 297 E N 0.456 120.662 120.200 0.010 0.000 2.085 297 E HA -0.247 4.103 4.350 0.001 0.000 0.194 297 E C 1.632 178.239 176.600 0.012 0.000 0.994 297 E CA 1.521 57.926 56.400 0.009 0.000 0.801 297 E CB -0.216 29.488 29.700 0.006 0.000 0.743 297 E HN 0.353 nan 8.360 nan 0.000 0.453 298 E N 0.060 120.269 120.200 0.015 0.000 2.107 298 E HA -0.136 4.215 4.350 0.001 0.000 0.191 298 E C 2.189 178.804 176.600 0.026 0.000 0.982 298 E CA 0.476 56.888 56.400 0.020 0.000 0.809 298 E CB -0.064 29.651 29.700 0.023 0.000 0.756 298 E HN 0.123 nan 8.360 nan 0.000 0.459 299 L N 1.397 122.635 121.223 0.026 0.000 2.083 299 L HA -0.200 4.141 4.340 0.001 0.000 0.209 299 L C 2.389 179.276 176.870 0.027 0.000 1.083 299 L CA 1.566 56.424 54.840 0.030 0.000 0.752 299 L CB -0.267 41.808 42.059 0.028 0.000 0.899 299 L HN 0.090 nan 8.230 nan 0.000 0.433 300 Q N -0.410 119.402 119.800 0.020 0.000 2.119 300 Q HA -0.171 4.169 4.340 0.001 0.000 0.201 300 Q C 2.229 178.240 176.000 0.018 0.000 0.972 300 Q CA 1.700 57.513 55.803 0.017 0.000 0.847 300 Q CB -0.197 28.548 28.738 0.011 0.000 0.903 300 Q HN 0.568 nan 8.270 nan 0.000 0.433 301 L N -0.009 121.224 121.223 0.017 0.000 2.046 301 L HA -0.190 4.151 4.340 0.001 0.000 0.208 301 L C 2.542 179.428 176.870 0.028 0.000 1.077 301 L CA 0.898 55.746 54.840 0.013 0.000 0.747 301 L CB -0.438 41.627 42.059 0.009 0.000 0.896 301 L HN 0.174 nan 8.230 nan 0.000 0.432 302 I N -0.188 120.407 120.570 0.042 0.000 2.179 302 I HA -0.306 3.864 4.170 0.001 0.000 0.242 302 I C 2.544 178.701 176.117 0.066 0.000 1.088 302 I CA 1.489 62.828 61.300 0.065 0.000 1.357 302 I CB -0.288 37.750 38.000 0.064 0.000 1.051 302 I HN 0.191 nan 8.210 nan 0.000 0.409 303 K N 0.794 121.221 120.400 0.046 0.000 2.097 303 K HA -0.116 4.205 4.320 0.001 0.000 0.206 303 K C 2.248 178.872 176.600 0.040 0.000 1.049 303 K CA 1.386 57.697 56.287 0.040 0.000 0.933 303 K CB -0.246 32.269 32.500 0.026 0.000 0.717 303 K HN 0.319 nan 8.250 nan 0.000 0.442 304 A N 1.935 124.774 122.820 0.031 0.000 1.902 304 A HA -0.187 4.133 4.320 0.001 0.000 0.217 304 A C 1.886 179.491 177.584 0.036 0.000 1.181 304 A CA 1.453 53.504 52.037 0.023 0.000 0.623 304 A CB -0.249 18.755 19.000 0.007 0.000 0.818 304 A HN 0.180 nan 8.150 nan 0.000 0.443 305 K N -0.492 119.940 120.400 0.052 0.000 2.057 305 K HA -0.041 4.280 4.320 0.001 0.000 0.207 305 K C 1.762 178.478 176.600 0.193 0.000 1.049 305 K CA 1.472 57.814 56.287 0.092 0.000 0.931 305 K CB -0.348 32.221 32.500 0.114 0.000 0.714 305 K HN 0.538 nan 8.250 nan 0.000 0.440 306 I N 1.158 121.818 120.570 0.150 0.000 2.226 306 I HA -0.283 3.887 4.170 0.001 0.000 0.245 306 I C 2.182 178.347 176.117 0.079 0.000 1.100 306 I CA 1.116 62.484 61.300 0.113 0.000 1.374 306 I CB -0.312 37.728 38.000 0.066 0.000 1.057 306 I HN 0.216 nan 8.210 nan 0.000 0.413 307 N N 0.536 119.272 118.700 0.059 0.000 2.166 307 N HA -0.147 4.593 4.740 0.001 0.000 0.186 307 N C 1.762 177.298 175.510 0.044 0.000 1.019 307 N CA 1.068 54.142 53.050 0.039 0.000 0.856 307 N CB 0.034 38.536 38.487 0.026 0.000 0.993 307 N HN 0.042 nan 8.380 nan 0.000 0.426 308 V N 0.431 120.377 119.914 0.054 0.000 2.343 308 V HA -0.172 3.948 4.120 0.001 0.000 0.247 308 V C 2.199 178.337 176.094 0.072 0.000 1.051 308 V CA 1.207 63.537 62.300 0.049 0.000 1.036 308 V CB -0.581 31.262 31.823 0.033 0.000 0.654 308 V HN 0.357 nan 8.190 nan 0.000 0.451 309 L N 0.154 121.447 121.223 0.116 0.000 2.005 309 L HA -0.083 4.258 4.340 0.001 0.000 0.207 309 L C 2.073 178.975 176.870 0.054 0.000 1.072 309 L CA 2.399 57.307 54.840 0.113 0.000 0.744 309 L CB -0.353 41.787 42.059 0.136 0.000 0.895 309 L HN 0.473 nan 8.230 nan 0.000 0.433 310 I N -4.152 116.442 120.570 0.039 0.000 2.899 310 I HA 0.382 4.552 4.170 0.001 0.000 0.257 310 I C 1.602 177.729 176.117 0.017 0.000 1.115 310 I CA 0.405 61.717 61.300 0.020 0.000 1.451 310 I CB -1.478 36.527 38.000 0.008 0.000 1.251 310 I HN 0.122 nan 8.210 nan 0.000 0.456 311 G N 0.000 108.811 108.800 0.018 0.000 5.446 311 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 311 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 311 G CA 0.000 45.108 45.100 0.013 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925