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 3id2_1_A DATA FIRST_RESID 220 DATA SEQUENCE HMIEPVLENV QPNSAASKAG LQAGDRIVKV DGQPLTQWVT FVMLVRDNPG DATA SEQUENCE KSLALEIERQ GSPLSLTLIP ESKPGNGKAI GFVGIEPKVI 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 220 H HA 0.000 nan 4.556 nan 0.000 0.296 220 H C 0.000 175.339 175.328 0.018 0.000 0.993 220 H CA 0.000 56.056 56.048 0.014 0.000 1.023 220 H CB 0.000 29.769 29.762 0.012 0.000 1.292 221 M N 1.085 120.719 119.600 0.057 0.000 1.981 221 M HA 0.305 4.785 4.480 -0.000 0.000 0.168 221 M C 0.366 176.742 176.300 0.128 0.000 1.029 221 M CA -0.282 55.036 55.300 0.030 0.000 1.327 221 M CB 0.210 32.853 32.600 0.071 0.000 0.947 221 M HN 0.498 nan 8.290 nan 0.000 0.663 222 I N 1.252 121.908 120.570 0.143 0.000 2.312 222 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 222 I C -0.178 176.060 176.117 0.202 0.000 1.031 222 I CA -0.193 61.206 61.300 0.165 0.000 1.293 222 I CB 0.550 38.609 38.000 0.100 0.000 1.403 222 I HN 0.540 nan 8.210 nan 0.000 0.484 223 E N 8.064 128.368 120.200 0.172 0.000 2.383 223 E HA 0.127 4.477 4.350 -0.000 0.000 0.264 223 E C -2.179 174.487 176.600 0.110 0.000 1.050 223 E CA -1.508 54.953 56.400 0.101 0.000 0.896 223 E CB 0.301 29.996 29.700 -0.008 0.000 0.982 223 E HN 0.328 nan 8.360 nan 0.000 0.424 224 P HA 0.060 nan 4.420 nan 0.000 0.237 224 P C -1.237 176.084 177.300 0.036 0.000 1.788 224 P CA 0.176 63.376 63.100 0.167 0.000 1.061 224 P CB 0.102 31.822 31.700 0.033 0.000 1.967 225 V N 3.384 123.290 119.914 -0.013 0.000 2.656 225 V HA 0.306 4.426 4.120 -0.000 0.000 0.307 225 V C 0.237 176.239 176.094 -0.153 0.000 1.051 225 V CA -0.887 61.365 62.300 -0.080 0.000 0.893 225 V CB 2.408 34.178 31.823 -0.088 0.000 0.999 225 V HN 0.195 nan 8.190 nan 0.000 0.426 226 L N 2.898 124.058 121.223 -0.105 0.000 2.331 226 L HA 0.352 4.692 4.340 -0.000 0.000 0.278 226 L C 1.254 178.041 176.870 -0.138 0.000 1.106 226 L CA -0.009 54.764 54.840 -0.113 0.000 0.824 226 L CB 1.201 43.244 42.059 -0.027 0.000 1.142 226 L HN 0.821 nan 8.230 nan 0.000 0.443 227 E N 3.504 123.591 120.200 -0.188 0.000 2.022 227 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 227 E C 0.226 176.775 176.600 -0.086 0.000 0.973 227 E CA 0.795 57.105 56.400 -0.151 0.000 0.816 227 E CB 0.356 29.940 29.700 -0.193 0.000 0.781 227 E HN 0.654 nan 8.360 nan 0.000 0.456 228 N N -0.999 117.662 118.700 -0.066 0.000 2.242 228 N HA 0.322 5.061 4.740 -0.000 0.000 0.292 228 N C -1.988 173.521 175.510 -0.003 0.000 1.125 228 N CA -0.730 52.303 53.050 -0.028 0.000 0.783 228 N CB 2.225 40.701 38.487 -0.018 0.000 1.558 228 N HN -0.045 nan 8.380 nan 0.000 0.472 229 V N 2.682 122.601 119.914 0.009 0.000 2.398 229 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 229 V C 0.343 176.455 176.094 0.030 0.000 1.026 229 V CA -0.735 61.579 62.300 0.024 0.000 0.868 229 V CB 1.177 33.015 31.823 0.026 0.000 0.982 229 V HN 0.649 nan 8.190 nan 0.000 0.443 230 Q N 4.780 124.605 119.800 0.041 0.000 2.471 230 Q HA 0.262 4.602 4.340 -0.000 0.000 0.223 230 Q C -2.384 173.651 176.000 0.057 0.000 1.045 230 Q CA -1.450 54.387 55.803 0.057 0.000 0.956 230 Q CB 0.426 29.219 28.738 0.090 0.000 1.249 230 Q HN 0.479 nan 8.270 nan 0.000 0.549 231 P HA 0.072 nan 4.420 nan 0.000 0.295 231 P C -1.405 175.936 177.300 0.068 0.000 1.354 231 P CA -0.352 62.780 63.100 0.053 0.000 0.814 231 P CB 0.373 32.099 31.700 0.042 0.000 0.935 232 N N 2.385 121.126 118.700 0.068 0.000 2.637 232 N HA -0.242 4.498 4.740 -0.000 0.000 0.287 232 N C -0.539 175.032 175.510 0.101 0.000 1.130 232 N CA 1.042 54.137 53.050 0.075 0.000 0.764 232 N CB -1.161 37.358 38.487 0.053 0.000 0.935 232 N HN 0.657 nan 8.380 nan 0.000 0.558 233 S N -1.463 114.335 115.700 0.164 0.000 3.024 233 S HA -0.148 4.322 4.470 -0.000 0.000 0.819 233 S C 1.141 175.813 174.600 0.119 0.000 0.863 233 S CA 0.536 58.841 58.200 0.175 0.000 1.423 233 S CB -0.749 62.520 63.200 0.115 0.000 1.032 233 S HN 1.008 nan 8.310 nan 0.000 0.510 234 A N 5.282 128.180 122.820 0.129 0.000 1.969 234 A HA 0.299 4.619 4.320 -0.000 0.000 0.218 234 A C 2.457 180.069 177.584 0.047 0.000 1.169 234 A CA 2.017 54.103 52.037 0.081 0.000 0.635 234 A CB -1.205 17.846 19.000 0.085 0.000 0.810 234 A HN 2.080 nan 8.150 nan 0.000 0.445 235 A N -0.634 122.203 122.820 0.029 0.000 1.929 235 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 235 A C 2.451 180.060 177.584 0.042 0.000 1.176 235 A CA 1.978 54.037 52.037 0.037 0.000 0.628 235 A CB -0.898 18.122 19.000 0.032 0.000 0.816 235 A HN 0.622 nan 8.150 nan 0.000 0.444 236 S N 0.090 115.815 115.700 0.042 0.000 2.351 236 S HA -0.242 4.228 4.470 -0.000 0.000 0.220 236 S C 2.020 176.642 174.600 0.037 0.000 1.035 236 S CA 1.935 60.159 58.200 0.040 0.000 1.031 236 S CB -0.399 62.828 63.200 0.045 0.000 0.928 236 S HN 0.589 nan 8.310 nan 0.000 0.433 237 K N 0.971 121.395 120.400 0.041 0.000 2.160 237 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 237 K C 2.236 178.855 176.600 0.031 0.000 1.047 237 K CA 1.250 57.558 56.287 0.036 0.000 0.930 237 K CB -0.384 32.139 32.500 0.040 0.000 0.720 237 K HN 0.500 nan 8.250 nan 0.000 0.450 238 A N 0.190 123.031 122.820 0.034 0.000 2.167 238 A HA 0.143 4.463 4.320 -0.000 0.000 0.214 238 A C 1.546 179.147 177.584 0.030 0.000 1.151 238 A CA 1.078 53.134 52.037 0.032 0.000 0.735 238 A CB -0.181 18.842 19.000 0.038 0.000 0.802 238 A HN 0.439 nan 8.150 nan 0.000 0.467 239 G N -1.766 107.051 108.800 0.028 0.000 2.179 239 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.220 239 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.220 239 G C 0.030 174.943 174.900 0.022 0.000 0.990 239 G CA -0.014 45.100 45.100 0.023 0.000 0.646 239 G HN 0.363 nan 8.290 nan 0.000 0.517 240 L N 1.007 122.248 121.223 0.029 0.000 2.367 240 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 240 L C 0.860 177.741 176.870 0.020 0.000 1.129 240 L CA -0.072 54.784 54.840 0.027 0.000 0.839 240 L CB 0.985 43.071 42.059 0.044 0.000 1.133 240 L HN 0.284 nan 8.230 nan 0.000 0.453 241 Q N 1.576 121.381 119.800 0.009 0.000 2.306 241 Q HA 0.666 5.006 4.340 -0.000 0.000 0.269 241 Q C -0.434 175.562 176.000 -0.007 0.000 1.053 241 Q CA -1.005 54.799 55.803 0.002 0.000 0.879 241 Q CB 2.033 30.770 28.738 -0.002 0.000 1.344 241 Q HN 0.745 nan 8.270 nan 0.000 0.464 242 A N 0.028 122.840 122.820 -0.013 0.000 2.425 242 A HA 0.491 4.811 4.320 -0.000 0.000 0.249 242 A C 1.001 178.565 177.584 -0.032 0.000 1.084 242 A CA 0.806 52.826 52.037 -0.028 0.000 0.781 242 A CB -0.584 18.399 19.000 -0.030 0.000 1.019 242 A HN 0.967 nan 8.150 nan 0.000 0.490 243 G N 1.660 110.433 108.800 -0.046 0.000 2.217 243 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.246 243 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.246 243 G C -0.048 174.827 174.900 -0.042 0.000 0.990 243 G CA 0.309 45.382 45.100 -0.046 0.000 0.627 243 G HN 0.831 nan 8.290 nan 0.000 0.522 244 D N 0.418 120.796 120.400 -0.037 0.000 2.414 244 D HA 0.452 5.092 4.640 -0.000 0.000 0.242 244 D C 0.768 177.038 176.300 -0.049 0.000 1.129 244 D CA 0.197 54.176 54.000 -0.035 0.000 0.885 244 D CB 0.676 41.461 40.800 -0.025 0.000 1.198 244 D HN 0.526 nan 8.370 nan 0.000 0.437 245 R N 2.470 122.942 120.500 -0.046 0.000 2.445 245 R HA 0.421 4.761 4.340 -0.000 0.000 0.308 245 R C -0.877 175.387 176.300 -0.060 0.000 0.961 245 R CA -0.779 55.288 56.100 -0.054 0.000 0.862 245 R CB 0.641 30.915 30.300 -0.043 0.000 1.144 245 R HN 0.254 nan 8.270 nan 0.000 0.447 246 I N 4.463 124.977 120.570 -0.094 0.000 2.474 246 I HA 0.044 4.214 4.170 -0.000 0.000 0.287 246 I C 0.743 176.841 176.117 -0.031 0.000 1.048 246 I CA 0.248 61.496 61.300 -0.087 0.000 1.383 246 I CB 1.871 39.751 38.000 -0.201 0.000 1.412 246 I HN 0.541 nan 8.210 nan 0.000 0.531 247 V N 4.779 124.689 119.914 -0.005 0.000 2.854 247 V HA 0.245 4.365 4.120 -0.000 0.000 0.236 247 V C 0.514 176.619 176.094 0.019 0.000 1.157 247 V CA 0.475 62.778 62.300 0.004 0.000 1.187 247 V CB -0.088 31.736 31.823 0.001 0.000 0.949 247 V HN 0.591 nan 8.190 nan 0.000 0.488 248 K N -0.073 120.343 120.400 0.026 0.000 2.385 248 K HA 0.747 5.066 4.320 -0.000 0.000 0.248 248 K C -1.650 174.980 176.600 0.051 0.000 0.955 248 K CA -0.541 55.766 56.287 0.033 0.000 0.816 248 K CB 3.093 35.606 32.500 0.022 0.000 1.250 248 K HN -0.040 nan 8.250 nan 0.000 0.434 249 V N 2.189 122.134 119.914 0.050 0.000 2.525 249 V HA 0.155 4.275 4.120 -0.000 0.000 0.299 249 V C -0.727 175.379 176.094 0.020 0.000 1.034 249 V CA -0.791 61.538 62.300 0.049 0.000 0.863 249 V CB 1.445 33.306 31.823 0.062 0.000 0.999 249 V HN 0.875 nan 8.190 nan 0.000 0.423 250 D N 4.129 124.537 120.400 0.013 0.000 2.699 250 D HA -0.182 4.457 4.640 -0.000 0.000 0.239 250 D C 1.371 177.674 176.300 0.006 0.000 1.136 250 D CA 1.724 55.726 54.000 0.004 0.000 0.668 250 D CB -0.976 39.820 40.800 -0.006 0.000 1.060 250 D HN 1.497 nan 8.370 nan 0.000 0.429 251 G N -0.643 108.163 108.800 0.010 0.000 2.175 251 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.265 251 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.265 251 G C 0.186 175.091 174.900 0.009 0.000 0.979 251 G CA 0.539 45.644 45.100 0.009 0.000 0.663 251 G HN 0.438 nan 8.290 nan 0.000 0.533 252 Q N 0.233 120.039 119.800 0.011 0.000 2.271 252 Q HA 0.409 4.749 4.340 -0.000 0.000 0.258 252 Q C -2.487 173.524 176.000 0.018 0.000 0.936 252 Q CA -1.841 53.969 55.803 0.012 0.000 0.909 252 Q CB 1.946 30.690 28.738 0.010 0.000 1.253 252 Q HN 0.177 nan 8.270 nan 0.000 0.440 253 P HA 0.129 nan 4.420 nan 0.000 0.271 253 P C -0.967 176.348 177.300 0.025 0.000 1.218 253 P CA -0.230 62.881 63.100 0.019 0.000 0.780 253 P CB 0.603 32.312 31.700 0.014 0.000 0.901 254 L N -0.260 120.982 121.223 0.032 0.000 2.341 254 L HA 0.841 5.180 4.340 -0.000 0.000 0.254 254 L C 0.570 177.464 176.870 0.039 0.000 1.040 254 L CA -0.424 54.440 54.840 0.040 0.000 0.837 254 L CB 0.737 42.831 42.059 0.058 0.000 1.425 254 L HN 0.391 nan 8.230 nan 0.000 0.414 255 T N -4.216 110.368 114.554 0.050 0.000 3.131 255 T HA 0.396 4.746 4.350 -0.000 0.000 0.283 255 T C 0.232 174.981 174.700 0.081 0.000 0.906 255 T CA -0.080 62.050 62.100 0.051 0.000 0.882 255 T CB 0.001 68.895 68.868 0.043 0.000 1.208 255 T HN 0.659 nan 8.240 nan 0.000 0.561 256 Q N -0.071 119.789 119.800 0.099 0.000 2.377 256 Q HA 0.448 4.788 4.340 -0.000 0.000 0.271 256 Q C 0.163 176.281 176.000 0.197 0.000 1.077 256 Q CA -1.111 54.780 55.803 0.147 0.000 0.820 256 Q CB 2.093 30.905 28.738 0.124 0.000 1.347 256 Q HN 0.295 nan 8.270 nan 0.000 0.444 257 W N 2.661 123.989 121.300 0.046 0.000 2.355 257 W HA -0.195 4.465 4.660 -0.001 0.000 0.309 257 W C 1.297 177.900 176.519 0.140 0.000 1.206 257 W CA 1.914 59.296 57.345 0.062 0.000 1.284 257 W CB -0.025 29.455 29.460 0.034 0.000 1.145 257 W HN 0.594 nan 8.180 nan 0.000 0.502 258 V N 1.897 121.889 119.914 0.130 0.000 2.392 258 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 258 V C 2.165 178.222 176.094 -0.062 0.000 1.059 258 V CA 3.089 65.388 62.300 -0.001 0.000 1.051 258 V CB -0.879 30.994 31.823 0.083 0.000 0.658 258 V HN 0.225 nan 8.190 nan 0.000 0.455 259 T N 0.281 114.834 114.554 -0.002 0.000 2.720 259 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 259 T C 1.541 176.215 174.700 -0.043 0.000 1.037 259 T CA 2.198 64.293 62.100 -0.008 0.000 1.144 259 T CB -0.486 68.401 68.868 0.032 0.000 0.864 259 T HN 0.691 nan 8.240 nan 0.000 0.444 260 F N 1.855 121.663 119.950 -0.238 0.000 2.146 260 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 260 F C 2.190 177.752 175.800 -0.397 0.000 1.096 260 F CA 0.680 58.495 58.000 -0.307 0.000 1.275 260 F CB -0.534 38.237 39.000 -0.382 0.000 1.008 260 F HN -0.101 nan 8.300 nan 0.000 0.480 261 V N 1.238 120.873 119.914 -0.466 0.000 2.287 261 V HA -0.378 3.742 4.120 -0.000 0.000 0.248 261 V C 2.428 178.307 176.094 -0.358 0.000 1.053 261 V CA 2.455 64.449 62.300 -0.511 0.000 1.027 261 V CB -0.744 30.828 31.823 -0.417 0.000 0.646 261 V HN 0.419 nan 8.190 nan 0.000 0.447 262 M N -1.019 118.435 119.600 -0.243 0.000 2.213 262 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 262 M C 2.164 178.345 176.300 -0.199 0.000 1.062 262 M CA 1.725 56.925 55.300 -0.167 0.000 1.105 262 M CB -0.454 32.083 32.600 -0.106 0.000 1.385 262 M HN 0.282 nan 8.290 nan 0.000 0.417 263 L N -0.517 120.545 121.223 -0.267 0.000 1.994 263 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 263 L C 2.524 179.206 176.870 -0.313 0.000 1.071 263 L CA 1.169 55.849 54.840 -0.268 0.000 0.745 263 L CB -0.774 41.109 42.059 -0.294 0.000 0.892 263 L HN 0.131 nan 8.230 nan 0.000 0.431 264 V N 0.200 119.817 119.914 -0.495 0.000 2.231 264 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 264 V C 2.583 178.540 176.094 -0.228 0.000 1.054 264 V CA 2.060 64.113 62.300 -0.412 0.000 1.015 264 V CB -0.747 30.750 31.823 -0.543 0.000 0.638 264 V HN 0.462 nan 8.190 nan 0.000 0.444 265 R N -0.213 120.168 120.500 -0.198 0.000 2.159 265 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 265 R C 1.810 178.062 176.300 -0.080 0.000 1.131 265 R CA 1.661 57.699 56.100 -0.104 0.000 0.982 265 R CB -0.406 29.844 30.300 -0.083 0.000 0.868 265 R HN 0.513 nan 8.270 nan 0.000 0.453 266 D N -0.078 120.261 120.400 -0.101 0.000 2.355 266 D HA 0.003 4.643 4.640 -0.000 0.000 0.218 266 D C -0.009 176.252 176.300 -0.066 0.000 1.004 266 D CA 0.538 54.493 54.000 -0.074 0.000 0.880 266 D CB 0.222 40.976 40.800 -0.077 0.000 0.911 266 D HN 0.043 nan 8.370 nan 0.000 0.528 267 N N 0.858 119.510 118.700 -0.080 0.000 2.644 267 N HA 0.184 4.924 4.740 -0.000 0.000 0.313 267 N C -2.724 172.757 175.510 -0.048 0.000 1.863 267 N CA -0.995 52.016 53.050 -0.065 0.000 0.918 267 N CB 1.555 39.993 38.487 -0.082 0.000 1.320 267 N HN 0.081 nan 8.380 nan 0.000 0.490 268 P HA 0.103 nan 4.420 nan 0.000 0.267 268 P C 1.052 178.349 177.300 -0.005 0.000 1.209 268 P CA 0.636 63.732 63.100 -0.006 0.000 0.763 268 P CB 0.498 32.200 31.700 0.002 0.000 0.816 269 G N 2.390 111.192 108.800 0.003 0.000 2.186 269 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.266 269 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.266 269 G C 0.029 174.926 174.900 -0.005 0.000 0.982 269 G CA 0.297 45.399 45.100 0.003 0.000 0.670 269 G HN 0.537 nan 8.290 nan 0.000 0.533 270 K N 0.217 120.608 120.400 -0.014 0.000 2.110 270 K HA 0.589 4.909 4.320 -0.000 0.000 0.263 270 K C 0.034 176.621 176.600 -0.022 0.000 0.975 270 K CA -0.450 55.826 56.287 -0.018 0.000 0.895 270 K CB 1.608 34.093 32.500 -0.025 0.000 1.060 270 K HN 0.049 nan 8.250 nan 0.000 0.448 271 S N 2.007 117.697 115.700 -0.017 0.000 2.513 271 S HA 0.366 4.836 4.470 -0.000 0.000 0.276 271 S C -0.606 173.982 174.600 -0.020 0.000 1.254 271 S CA -0.687 57.505 58.200 -0.014 0.000 1.053 271 S CB 0.132 63.328 63.200 -0.006 0.000 0.958 271 S HN 0.311 nan 8.310 nan 0.000 0.491 272 L N 3.210 124.419 121.223 -0.023 0.000 2.329 272 L HA 0.708 5.048 4.340 -0.000 0.000 0.279 272 L C 0.038 176.908 176.870 0.001 0.000 1.014 272 L CA -0.804 54.022 54.840 -0.023 0.000 0.814 272 L CB 1.646 43.675 42.059 -0.049 0.000 1.257 272 L HN 0.639 nan 8.230 nan 0.000 0.424 273 A N 5.007 127.830 122.820 0.006 0.000 2.249 273 A HA 0.761 5.081 4.320 -0.000 0.000 0.314 273 A C -0.695 176.907 177.584 0.030 0.000 1.290 273 A CA -0.399 51.648 52.037 0.017 0.000 0.893 273 A CB 0.337 19.344 19.000 0.011 0.000 1.165 273 A HN 0.643 nan 8.150 nan 0.000 0.530 274 L N 2.165 123.413 121.223 0.040 0.000 2.329 274 L HA 0.494 4.834 4.340 -0.000 0.000 0.279 274 L C -0.003 176.888 176.870 0.035 0.000 1.014 274 L CA -0.427 54.446 54.840 0.054 0.000 0.814 274 L CB 1.934 44.041 42.059 0.078 0.000 1.257 274 L HN 0.716 nan 8.230 nan 0.000 0.424 275 E N 3.729 123.947 120.200 0.030 0.000 2.156 275 E HA 0.586 4.936 4.350 -0.000 0.000 0.279 275 E C -0.874 175.734 176.600 0.014 0.000 0.965 275 E CA -0.382 56.029 56.400 0.018 0.000 0.789 275 E CB 2.156 31.864 29.700 0.014 0.000 1.098 275 E HN 0.476 nan 8.360 nan 0.000 0.397 276 I N -0.844 119.730 120.570 0.007 0.000 3.042 276 I HA 0.563 4.733 4.170 -0.000 0.000 0.310 276 I C -0.890 175.223 176.117 -0.007 0.000 1.117 276 I CA -0.945 60.353 61.300 -0.004 0.000 1.003 276 I CB 2.211 40.207 38.000 -0.007 0.000 1.228 276 I HN 0.392 nan 8.210 nan 0.000 0.443 277 E N 4.045 124.236 120.200 -0.014 0.000 2.158 277 E HA 0.433 4.783 4.350 -0.000 0.000 0.271 277 E C -1.318 175.271 176.600 -0.017 0.000 0.911 277 E CA -0.883 55.508 56.400 -0.015 0.000 0.767 277 E CB 1.628 31.317 29.700 -0.018 0.000 1.120 277 E HN 0.715 nan 8.360 nan 0.000 0.405 278 R N 4.293 124.785 120.500 -0.014 0.000 2.500 278 R HA 0.092 4.432 4.340 -0.000 0.000 0.299 278 R C -0.873 175.419 176.300 -0.013 0.000 1.038 278 R CA -0.230 55.861 56.100 -0.014 0.000 0.903 278 R CB 0.692 30.986 30.300 -0.010 0.000 1.177 278 R HN 0.594 nan 8.270 nan 0.000 0.455 279 Q N 2.354 122.144 119.800 -0.016 0.000 2.478 279 Q HA -0.198 4.142 4.340 -0.000 0.000 0.286 279 Q C 0.678 176.670 176.000 -0.013 0.000 1.299 279 Q CA 1.277 57.071 55.803 -0.014 0.000 0.826 279 Q CB -2.009 26.722 28.738 -0.011 0.000 1.199 279 Q HN 1.225 nan 8.270 nan 0.000 0.451 280 G N -1.283 107.508 108.800 -0.015 0.000 2.238 280 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.270 280 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.270 280 G C 0.306 175.199 174.900 -0.011 0.000 0.977 280 G CA 0.854 45.945 45.100 -0.014 0.000 0.639 280 G HN 0.552 nan 8.290 nan 0.000 0.544 281 S N 1.637 117.331 115.700 -0.009 0.000 2.608 281 S HA 0.718 5.188 4.470 -0.000 0.000 0.291 281 S C -2.264 172.332 174.600 -0.006 0.000 1.146 281 S CA -0.909 57.287 58.200 -0.007 0.000 1.043 281 S CB 2.566 65.763 63.200 -0.005 0.000 1.037 281 S HN 0.294 nan 8.310 nan 0.000 0.520 282 P HA 0.615 nan 4.420 nan 0.000 0.285 282 P C -1.253 176.047 177.300 -0.000 0.000 1.269 282 P CA -0.691 62.408 63.100 -0.002 0.000 0.844 282 P CB 0.909 32.608 31.700 -0.001 0.000 1.094 283 L N 0.201 121.425 121.223 0.002 0.000 2.556 283 L HA 0.372 4.712 4.340 -0.000 0.000 0.257 283 L C -1.117 175.758 176.870 0.008 0.000 0.955 283 L CA -0.467 54.376 54.840 0.005 0.000 0.850 283 L CB 2.365 44.426 42.059 0.004 0.000 1.398 283 L HN 0.311 nan 8.230 nan 0.000 0.412 284 S N 4.224 119.930 115.700 0.010 0.000 2.478 284 S HA 0.722 5.192 4.470 -0.000 0.000 0.312 284 S C -0.770 173.840 174.600 0.016 0.000 1.094 284 S CA -0.511 57.697 58.200 0.013 0.000 1.081 284 S CB 1.526 64.732 63.200 0.011 0.000 1.007 284 S HN 0.350 nan 8.310 nan 0.000 0.475 285 L N 2.324 123.560 121.223 0.022 0.000 2.381 285 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 285 L C -0.252 176.634 176.870 0.027 0.000 0.997 285 L CA -0.681 54.173 54.840 0.025 0.000 0.818 285 L CB 2.342 44.420 42.059 0.031 0.000 1.310 285 L HN 0.482 nan 8.230 nan 0.000 0.416 286 T N 3.579 118.146 114.554 0.023 0.000 2.767 286 T HA 0.546 4.896 4.350 -0.000 0.000 0.288 286 T C -0.645 174.069 174.700 0.024 0.000 0.963 286 T CA -0.244 61.868 62.100 0.020 0.000 1.019 286 T CB 1.410 70.286 68.868 0.014 0.000 0.923 286 T HN 0.241 nan 8.240 nan 0.000 0.468 287 L N 4.817 126.054 121.223 0.022 0.000 2.385 287 L HA 0.695 5.035 4.340 -0.000 0.000 0.273 287 L C -1.421 175.451 176.870 0.003 0.000 0.990 287 L CA -0.592 54.261 54.840 0.022 0.000 0.821 287 L CB 1.217 43.300 42.059 0.040 0.000 1.279 287 L HN 0.631 nan 8.230 nan 0.000 0.412 288 I N 6.274 126.848 120.570 0.007 0.000 2.464 288 I HA 0.392 4.562 4.170 -0.000 0.000 0.277 288 I C -2.144 173.979 176.117 0.010 0.000 1.040 288 I CA -1.753 59.549 61.300 0.003 0.000 1.153 288 I CB 1.198 39.205 38.000 0.011 0.000 1.274 288 I HN 0.458 nan 8.210 nan 0.000 0.469 289 P HA -0.025 nan 4.420 nan 0.000 0.264 289 P C -0.157 177.180 177.300 0.062 0.000 1.173 289 P CA 0.385 63.492 63.100 0.012 0.000 0.761 289 P CB 0.579 32.262 31.700 -0.027 0.000 0.794 290 E N 0.119 120.405 120.200 0.142 0.000 2.376 290 E HA 0.297 4.647 4.350 -0.000 0.000 0.254 290 E C -0.145 176.513 176.600 0.098 0.000 1.213 290 E CA -0.391 56.088 56.400 0.132 0.000 0.945 290 E CB 0.456 30.269 29.700 0.188 0.000 1.057 290 E HN 0.206 nan 8.360 nan 0.000 0.479 291 S N 0.425 116.152 115.700 0.044 0.000 2.474 291 S HA 0.220 4.689 4.470 -0.000 0.000 0.321 291 S C -0.882 173.713 174.600 -0.008 0.000 1.080 291 S CA -0.599 57.614 58.200 0.022 0.000 1.106 291 S CB 0.360 63.565 63.200 0.007 0.000 0.984 291 S HN 0.329 nan 8.310 nan 0.000 0.464 292 K N 4.864 125.264 120.400 0.000 0.000 2.221 292 K HA 0.487 4.807 4.320 -0.000 0.000 0.258 292 K C -1.988 174.602 176.600 -0.017 0.000 0.944 292 K CA -2.315 53.952 56.287 -0.034 0.000 0.823 292 K CB 1.192 33.677 32.500 -0.025 0.000 1.113 292 K HN 0.211 nan 8.250 nan 0.000 0.431 293 P HA -0.231 nan 4.420 nan 0.000 0.214 293 P C 0.681 177.976 177.300 -0.008 0.000 1.172 293 P CA 2.428 65.517 63.100 -0.018 0.000 0.925 293 P CB 0.018 31.705 31.700 -0.023 0.000 0.793 294 G N -1.473 107.324 108.800 -0.004 0.000 2.448 294 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.257 294 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.257 294 G C 1.024 175.925 174.900 0.001 0.000 0.997 294 G CA 1.213 46.316 45.100 0.004 0.000 0.635 294 G HN 0.413 nan 8.290 nan 0.000 0.556 295 N N -0.641 118.057 118.700 -0.003 0.000 2.805 295 N HA -0.197 4.543 4.740 -0.000 0.000 0.241 295 N C 1.036 176.545 175.510 -0.002 0.000 1.007 295 N CA 2.843 55.891 53.050 -0.004 0.000 0.961 295 N CB -1.380 37.105 38.487 -0.004 0.000 1.121 295 N HN 1.836 nan 8.380 nan 0.000 0.600 296 G N -0.544 108.255 108.800 -0.001 0.000 4.904 296 G HA2 0.508 4.468 3.960 -0.000 0.000 0.265 296 G HA3 0.508 4.468 3.960 -0.000 0.000 0.265 296 G C -0.571 174.328 174.900 -0.002 0.000 1.227 296 G CA -0.359 44.740 45.100 -0.001 0.000 0.926 296 G HN 0.185 nan 8.290 nan 0.000 0.581 297 K N 0.747 121.144 120.400 -0.004 0.000 2.832 297 K HA 0.574 4.894 4.320 -0.000 0.000 0.243 297 K C -0.332 176.265 176.600 -0.005 0.000 1.117 297 K CA -0.214 56.070 56.287 -0.004 0.000 1.068 297 K CB 1.943 34.441 32.500 -0.005 0.000 1.286 297 K HN 0.952 nan 8.250 nan 0.000 0.553 298 A N 2.405 125.223 122.820 -0.004 0.000 2.420 298 A HA -0.043 4.277 4.320 -0.000 0.000 0.654 298 A C -0.452 177.131 177.584 -0.001 0.000 0.315 298 A CA -0.387 51.649 52.037 -0.003 0.000 0.217 298 A CB -1.649 17.348 19.000 -0.005 0.000 3.771 298 A HN 0.708 nan 8.150 nan 0.000 0.525 299 I N 0.008 120.583 120.570 0.008 0.000 3.067 299 I HA 0.976 5.146 4.170 -0.000 0.000 0.312 299 I C 0.663 176.799 176.117 0.032 0.000 1.073 299 I CA -0.706 60.602 61.300 0.012 0.000 1.016 299 I CB 2.176 40.187 38.000 0.018 0.000 1.227 299 I HN 1.018 nan 8.210 nan 0.000 0.456 300 G N 1.727 110.537 108.800 0.017 0.000 2.476 300 G HA2 0.514 4.474 3.960 -0.000 0.000 0.269 300 G HA3 0.514 4.474 3.960 -0.000 0.000 0.269 300 G C -1.581 173.385 174.900 0.109 0.000 1.195 300 G CA -0.330 44.787 45.100 0.028 0.000 0.843 300 G HN 0.683 nan 8.290 nan 0.000 0.545 301 F N 2.061 121.985 119.950 -0.043 0.000 2.605 301 F HA 0.393 4.921 4.527 0.001 0.000 0.320 301 F C 0.225 176.022 175.800 -0.005 0.000 1.159 301 F CA -0.950 57.039 58.000 -0.019 0.000 0.999 301 F CB 1.820 40.818 39.000 -0.003 0.000 1.258 301 F HN 0.463 nan 8.300 nan 0.000 0.464 302 V N 2.301 121.754 119.914 -0.769 0.000 3.562 302 V HA 0.576 4.696 4.120 -0.000 0.000 0.270 302 V C 0.799 176.537 176.094 -0.594 0.000 1.418 302 V CA 0.322 62.344 62.300 -0.463 0.000 1.033 302 V CB 0.188 31.901 31.823 -0.183 0.000 0.820 302 V HN 1.828 nan 8.190 nan 0.000 0.441 303 G N 1.511 109.621 108.800 -1.151 0.000 2.452 303 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.275 303 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.275 303 G C -0.510 174.298 174.900 -0.154 0.000 1.131 303 G CA 0.234 44.995 45.100 -0.566 0.000 1.031 303 G HN 0.625 nan 8.290 nan 0.000 0.511 304 I N 0.359 120.872 120.570 -0.094 0.000 2.418 304 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 304 I C 0.368 176.542 176.117 0.096 0.000 1.008 304 I CA -0.834 60.507 61.300 0.069 0.000 1.104 304 I CB 1.678 39.818 38.000 0.233 0.000 1.264 304 I HN 0.203 nan 8.210 nan 0.000 0.438 305 E N 7.360 127.589 120.200 0.050 0.000 2.299 305 E HA 0.191 4.541 4.350 -0.000 0.000 0.272 305 E C -2.329 174.244 176.600 -0.045 0.000 1.043 305 E CA -1.625 54.789 56.400 0.023 0.000 0.895 305 E CB 0.247 29.949 29.700 0.003 0.000 1.011 305 E HN 0.240 nan 8.360 nan 0.000 0.432 306 P HA 0.009 nan 4.420 nan 0.000 0.275 306 P C -0.416 176.735 177.300 -0.248 0.000 1.227 306 P CA -0.281 62.685 63.100 -0.223 0.000 0.781 306 P CB 0.552 32.244 31.700 -0.013 0.000 0.906 307 K N 1.901 122.068 120.400 -0.388 0.000 2.550 307 K HA 0.012 4.332 4.320 -0.000 0.000 0.280 307 K C -0.486 176.021 176.600 -0.155 0.000 0.987 307 K CA 0.059 56.194 56.287 -0.253 0.000 1.048 307 K CB 0.045 32.376 32.500 -0.282 0.000 0.879 307 K HN 0.175 nan 8.250 nan 0.000 0.491 308 V N 7.065 126.918 119.914 -0.101 0.000 2.421 308 V HA 0.013 4.133 4.120 -0.000 0.000 0.271 308 V C 0.905 176.967 176.094 -0.053 0.000 1.031 308 V CA 0.009 62.272 62.300 -0.062 0.000 1.032 308 V CB -0.322 31.474 31.823 -0.045 0.000 1.009 308 V HN 0.588 nan 8.190 nan 0.000 0.477 309 I N 0.000 120.546 120.570 -0.040 0.000 2.984 309 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 309 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 309 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494