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 3c03_1_A DATA FIRST_RESID 247 DATA SEQUENCE GSLANNIKKS TVIVKNATHI AICLYYKLGE TPLPLVIETG KDAKALQIIK DATA SEQUENCE LAELYDIPVI EDIPLARSLY KNIHKGQYIT EDFFEPVAQL IRIAIDL 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 247 G HA2 0.000 nan 3.960 nan 0.000 0.244 247 G HA3 0.000 4.104 3.960 0.241 0.000 0.244 247 G C 0.000 174.873 174.900 -0.044 0.000 0.946 247 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 248 S N -0.133 115.543 115.700 -0.040 0.000 2.579 248 S HA 0.351 4.966 4.470 0.241 0.000 0.275 248 S C 1.651 176.236 174.600 -0.026 0.000 1.345 248 S CA -0.125 58.060 58.200 -0.025 0.000 1.031 248 S CB 1.549 64.739 63.200 -0.017 0.000 0.892 248 S HN 0.719 nan 8.310 nan 0.000 0.529 249 L N 3.131 124.350 121.223 -0.007 0.000 1.989 249 L HA 0.005 4.490 4.340 0.241 0.000 0.211 249 L C 2.701 179.578 176.870 0.012 0.000 1.071 249 L CA 2.668 57.510 54.840 0.004 0.000 0.749 249 L CB -1.648 40.422 42.059 0.019 0.000 0.890 249 L HN 0.971 nan 8.230 nan 0.000 0.431 250 A N -0.633 122.210 122.820 0.037 0.000 1.908 250 A HA -0.243 4.221 4.320 0.241 0.000 0.218 250 A C 2.127 179.678 177.584 -0.054 0.000 1.181 250 A CA 2.040 54.129 52.037 0.086 0.000 0.627 250 A CB -0.827 18.261 19.000 0.145 0.000 0.818 250 A HN 0.639 nan 8.150 nan 0.000 0.445 251 N N 0.261 118.913 118.700 -0.080 0.000 2.216 251 N HA -0.099 4.785 4.740 0.241 0.000 0.183 251 N C 1.425 176.824 175.510 -0.185 0.000 1.017 251 N CA 1.125 54.086 53.050 -0.149 0.000 0.861 251 N CB -0.488 37.935 38.487 -0.106 0.000 0.986 251 N HN 0.452 nan 8.380 nan 0.000 0.428 252 N N 1.242 119.858 118.700 -0.139 0.000 2.084 252 N HA -0.061 4.824 4.740 0.241 0.000 0.190 252 N C 1.723 177.148 175.510 -0.141 0.000 1.030 252 N CA 0.631 53.591 53.050 -0.150 0.000 0.849 252 N CB -0.290 38.141 38.487 -0.095 0.000 1.012 252 N HN 0.188 nan 8.380 nan 0.000 0.423 253 I N 1.465 121.978 120.570 -0.095 0.000 2.179 253 I HA -0.216 4.098 4.170 0.241 0.000 0.242 253 I C 2.269 178.290 176.117 -0.160 0.000 1.088 253 I CA 1.027 62.296 61.300 -0.051 0.000 1.357 253 I CB -1.047 36.992 38.000 0.064 0.000 1.051 253 I HN 0.227 nan 8.210 nan 0.000 0.409 254 K N 1.933 122.082 120.400 -0.417 0.000 2.113 254 K HA -0.214 4.250 4.320 0.241 0.000 0.208 254 K C 1.929 178.354 176.600 -0.292 0.000 1.047 254 K CA 1.864 57.751 56.287 -0.666 0.000 0.928 254 K CB -0.015 31.932 32.500 -0.922 0.000 0.716 254 K HN 0.442 nan 8.250 nan 0.000 0.446 255 K N 0.497 120.762 120.400 -0.225 0.000 2.404 255 K HA 0.049 4.513 4.320 0.241 0.000 0.194 255 K C 0.224 176.817 176.600 -0.011 0.000 1.023 255 K CA 0.138 56.343 56.287 -0.137 0.000 1.094 255 K CB 0.294 32.646 32.500 -0.247 0.000 0.841 255 K HN 0.063 nan 8.250 nan 0.000 0.523 256 S N 0.264 115.960 115.700 -0.006 0.000 2.580 256 S HA 0.025 4.639 4.470 0.241 0.000 0.266 256 S C 0.759 175.469 174.600 0.184 0.000 1.354 256 S CA -0.089 58.188 58.200 0.129 0.000 1.008 256 S CB 1.192 64.435 63.200 0.073 0.000 0.898 256 S HN 0.195 nan 8.310 nan 0.000 0.555 257 T N 0.129 114.811 114.554 0.213 0.000 2.983 257 T HA 0.287 4.781 4.350 0.241 0.000 0.250 257 T C 0.419 175.180 174.700 0.101 0.000 1.037 257 T CA 0.640 62.827 62.100 0.145 0.000 1.142 257 T CB -0.000 68.949 68.868 0.135 0.000 0.876 257 T HN 0.688 nan 8.240 nan 0.000 0.455 258 V N 0.500 120.474 119.914 0.099 0.000 3.098 258 V HA 0.498 4.763 4.120 0.241 0.000 0.294 258 V C -2.091 174.045 176.094 0.070 0.000 1.351 258 V CA -1.161 61.183 62.300 0.074 0.000 0.999 258 V CB 2.171 34.032 31.823 0.063 0.000 1.104 258 V HN 0.258 nan 8.190 nan 0.000 0.438 259 I N 5.206 125.811 120.570 0.057 0.000 2.441 259 I HA 0.626 4.941 4.170 0.241 0.000 0.295 259 I C -0.578 175.564 176.117 0.041 0.000 0.994 259 I CA -0.937 60.392 61.300 0.049 0.000 1.144 259 I CB 1.939 39.965 38.000 0.045 0.000 1.314 259 I HN 0.440 nan 8.210 nan 0.000 0.445 260 V N 7.258 127.195 119.914 0.038 0.000 2.555 260 V HA 0.635 4.899 4.120 0.241 0.000 0.302 260 V C -0.780 175.330 176.094 0.027 0.000 1.038 260 V CA -0.273 62.048 62.300 0.035 0.000 0.887 260 V CB 1.865 33.713 31.823 0.042 0.000 0.991 260 V HN 0.873 nan 8.190 nan 0.000 0.434 261 K N 3.977 124.390 120.400 0.021 0.000 2.482 261 K HA 0.504 4.969 4.320 0.241 0.000 0.257 261 K C -1.047 175.560 176.600 0.011 0.000 0.969 261 K CA -0.831 55.460 56.287 0.007 0.000 0.842 261 K CB 1.947 34.443 32.500 -0.006 0.000 1.359 261 K HN 0.592 nan 8.250 nan 0.000 0.441 262 N N 1.625 120.328 118.700 0.005 0.000 2.696 262 N HA 0.301 5.185 4.740 0.241 0.000 0.246 262 N C -0.049 175.466 175.510 0.008 0.000 1.057 262 N CA 0.386 53.454 53.050 0.030 0.000 0.867 262 N CB 1.037 39.557 38.487 0.056 0.000 1.141 262 N HN 0.988 nan 8.380 nan 0.000 0.517 263 A N 2.499 125.299 122.820 -0.033 0.000 5.391 263 A HA -0.336 4.129 4.320 0.241 0.000 0.315 263 A C 1.171 178.631 177.584 -0.207 0.000 1.874 263 A CA 1.852 53.816 52.037 -0.123 0.000 0.714 263 A CB -2.149 16.753 19.000 -0.163 0.000 1.335 263 A HN 0.859 nan 8.150 nan 0.000 0.382 264 T N -4.026 110.272 114.554 -0.427 0.000 3.122 264 T HA 0.384 4.879 4.350 0.241 0.000 0.250 264 T C 1.052 175.552 174.700 -0.333 0.000 1.067 264 T CA 1.088 62.978 62.100 -0.350 0.000 0.966 264 T CB -0.251 68.419 68.868 -0.330 0.000 1.002 264 T HN 0.693 nan 8.240 nan 0.000 0.542 265 H N 0.811 119.839 119.070 -0.071 0.000 2.451 265 H HA 0.473 5.172 4.556 0.239 0.000 0.294 265 H C 0.574 175.800 175.328 -0.170 0.000 1.028 265 H CA 0.204 56.189 56.048 -0.104 0.000 1.349 265 H CB 0.708 30.414 29.762 -0.095 0.000 1.444 265 H HN 0.392 nan 8.280 nan 0.000 0.538 266 I N 0.253 120.785 120.570 -0.064 0.000 2.619 266 I HA 0.535 4.849 4.170 0.241 0.000 0.292 266 I C -0.860 175.207 176.117 -0.084 0.000 1.100 266 I CA -0.985 60.210 61.300 -0.175 0.000 1.043 266 I CB 2.607 40.472 38.000 -0.224 0.000 1.239 266 I HN 0.003 nan 8.210 nan 0.000 0.420 267 A N 6.845 129.629 122.820 -0.060 0.000 2.427 267 A HA 0.862 5.326 4.320 0.241 0.000 0.298 267 A C -1.309 176.297 177.584 0.037 0.000 1.036 267 A CA -0.412 51.622 52.037 -0.005 0.000 0.701 267 A CB 1.413 20.410 19.000 -0.004 0.000 1.250 267 A HN 0.471 nan 8.150 nan 0.000 0.412 268 I N 1.535 122.132 120.570 0.044 0.000 2.418 268 I HA 0.314 4.628 4.170 0.241 0.000 0.287 268 I C -0.404 175.741 176.117 0.046 0.000 1.008 268 I CA -0.598 60.735 61.300 0.055 0.000 1.104 268 I CB 1.019 39.045 38.000 0.043 0.000 1.264 268 I HN 0.689 nan 8.210 nan 0.000 0.438 269 C N 8.291 127.620 119.300 0.048 0.000 2.255 269 C HA 0.652 5.257 4.460 0.241 0.000 0.326 269 C C -0.009 175.024 174.990 0.072 0.000 1.258 269 C CA -0.361 58.690 59.018 0.055 0.000 1.676 269 C CB -0.741 27.024 27.740 0.042 0.000 2.314 269 C HN 0.658 nan 8.230 nan 0.000 0.509 270 L N 5.903 127.183 121.223 0.095 0.000 2.325 270 L HA 0.524 5.008 4.340 0.241 0.000 0.278 270 L C -0.693 176.308 176.870 0.218 0.000 1.023 270 L CA -0.598 54.322 54.840 0.134 0.000 0.811 270 L CB 1.460 43.580 42.059 0.103 0.000 1.249 270 L HN 0.681 nan 8.230 nan 0.000 0.431 271 Y N 3.045 123.396 120.300 0.085 0.000 2.346 271 Y HA 0.462 5.155 4.550 0.237 0.000 0.332 271 Y C -1.640 174.356 175.900 0.160 0.000 0.985 271 Y CA -0.818 57.334 58.100 0.086 0.000 1.112 271 Y CB 1.500 39.984 38.460 0.040 0.000 1.170 271 Y HN 0.521 nan 8.280 nan 0.000 0.447 272 Y N 6.541 126.550 120.300 -0.485 0.000 2.396 272 Y HA 0.495 5.189 4.550 0.239 0.000 0.332 272 Y C -1.688 173.880 175.900 -0.553 0.000 1.034 272 Y CA -0.931 56.910 58.100 -0.431 0.000 1.057 272 Y CB 1.342 39.693 38.460 -0.181 0.000 1.220 272 Y HN 0.624 nan 8.280 nan 0.000 0.440 273 K N 6.917 126.534 120.400 -1.305 0.000 2.601 273 K HA 0.387 4.851 4.320 0.241 0.000 0.249 273 K C -1.895 174.187 176.600 -0.864 0.000 0.966 273 K CA -0.916 54.849 56.287 -0.870 0.000 0.827 273 K CB 1.298 33.475 32.500 -0.538 0.000 1.178 273 K HN 0.728 nan 8.250 nan 0.000 0.437 274 L N 4.264 125.105 121.223 -0.637 0.000 2.559 274 L HA 0.190 4.674 4.340 0.241 0.000 0.274 274 L C 1.117 177.857 176.870 -0.217 0.000 1.205 274 L CA 2.393 57.033 54.840 -0.334 0.000 0.907 274 L CB 0.405 42.413 42.059 -0.085 0.000 1.153 274 L HN 0.996 nan 8.230 nan 0.000 0.490 275 G N 2.672 111.371 108.800 -0.169 0.000 2.234 275 G HA2 -0.304 3.801 3.960 0.241 0.000 0.235 275 G HA3 -0.304 3.801 3.960 0.241 0.000 0.235 275 G C 0.827 175.666 174.900 -0.101 0.000 0.997 275 G CA 0.519 45.556 45.100 -0.106 0.000 0.623 275 G HN 0.676 nan 8.290 nan 0.000 0.514 276 E N 0.098 120.205 120.200 -0.155 0.000 2.306 276 E HA 0.216 4.710 4.350 0.241 0.000 0.201 276 E C 0.919 177.480 176.600 -0.065 0.000 0.874 276 E CA 1.070 57.418 56.400 -0.086 0.000 0.972 276 E CB 0.548 30.217 29.700 -0.052 0.000 0.957 276 E HN 0.590 nan 8.360 nan 0.000 0.492 277 T N -0.169 114.275 114.554 -0.183 0.000 2.786 277 T HA 0.359 4.854 4.350 0.241 0.000 0.283 277 T C -1.918 172.694 174.700 -0.146 0.000 0.992 277 T CA -1.931 60.119 62.100 -0.084 0.000 0.954 277 T CB 1.692 70.502 68.868 -0.096 0.000 0.934 277 T HN -0.112 nan 8.240 nan 0.000 0.440 278 P HA 0.098 nan 4.420 nan 0.000 0.219 278 P C 0.082 177.282 177.300 -0.167 0.000 1.150 278 P CA 0.474 63.463 63.100 -0.185 0.000 0.814 278 P CB 0.395 31.931 31.700 -0.272 0.000 0.787 279 L N -1.665 119.399 121.223 -0.264 0.000 2.376 279 L HA 0.487 4.972 4.340 0.241 0.000 0.258 279 L C -2.747 174.246 176.870 0.205 0.000 1.013 279 L CA -3.022 51.745 54.840 -0.120 0.000 0.822 279 L CB 2.315 44.230 42.059 -0.240 0.000 1.388 279 L HN -0.412 nan 8.230 nan 0.000 0.413 280 P HA 0.057 nan 4.420 nan 0.000 0.265 280 P C -1.089 176.435 177.300 0.373 0.000 1.193 280 P CA -0.036 63.243 63.100 0.300 0.000 0.765 280 P CB 0.477 32.267 31.700 0.149 0.000 0.823 281 L N 5.112 126.539 121.223 0.339 0.000 2.307 281 L HA 0.331 4.815 4.340 0.241 0.000 0.284 281 L C -0.736 176.218 176.870 0.140 0.000 1.023 281 L CA -0.590 54.389 54.840 0.231 0.000 0.810 281 L CB 1.661 43.840 42.059 0.201 0.000 1.231 281 L HN 0.029 nan 8.230 nan 0.000 0.423 282 V N 7.179 127.127 119.914 0.056 0.000 2.381 282 V HA 0.028 4.292 4.120 0.241 0.000 0.257 282 V C 1.368 177.468 176.094 0.009 0.000 1.057 282 V CA 0.559 62.874 62.300 0.024 0.000 1.013 282 V CB -0.093 31.720 31.823 -0.017 0.000 1.069 282 V HN 0.842 nan 8.190 nan 0.000 0.484 283 I N 0.959 121.546 120.570 0.029 0.000 3.427 283 I HA 0.459 4.773 4.170 0.241 0.000 0.288 283 I C 0.665 176.772 176.117 -0.017 0.000 1.249 283 I CA 0.523 61.817 61.300 -0.010 0.000 1.421 283 I CB 0.415 38.393 38.000 -0.036 0.000 1.086 283 I HN 0.537 nan 8.210 nan 0.000 0.448 284 E N 1.077 121.280 120.200 0.005 0.000 2.363 284 E HA 0.502 4.997 4.350 0.241 0.000 0.281 284 E C -0.978 175.645 176.600 0.038 0.000 0.953 284 E CA -0.404 56.004 56.400 0.014 0.000 0.778 284 E CB 1.829 31.534 29.700 0.008 0.000 1.220 284 E HN 0.334 nan 8.360 nan 0.000 0.431 285 T N -0.116 114.474 114.554 0.060 0.000 2.883 285 T HA 0.941 5.435 4.350 0.241 0.000 0.301 285 T C -0.231 174.554 174.700 0.141 0.000 1.158 285 T CA -0.473 61.700 62.100 0.122 0.000 1.007 285 T CB 1.760 70.724 68.868 0.159 0.000 1.186 285 T HN 0.713 nan 8.240 nan 0.000 0.499 286 G N 1.077 109.970 108.800 0.156 0.000 2.732 286 G HA2 0.625 4.730 3.960 0.241 0.000 0.296 286 G HA3 0.625 4.730 3.960 0.241 0.000 0.296 286 G C -1.676 173.206 174.900 -0.030 0.000 1.448 286 G CA -1.159 43.998 45.100 0.094 0.000 0.911 286 G HN 0.955 nan 8.290 nan 0.000 0.528 287 K N 0.852 121.222 120.400 -0.050 0.000 2.267 287 K HA 0.757 5.222 4.320 0.241 0.000 0.246 287 K C -0.337 176.233 176.600 -0.050 0.000 0.954 287 K CA -0.493 55.702 56.287 -0.154 0.000 0.824 287 K CB 2.143 34.507 32.500 -0.228 0.000 1.167 287 K HN 0.419 nan 8.250 nan 0.000 0.431 288 D N 0.611 120.990 120.400 -0.035 0.000 3.685 288 D HA -0.383 4.401 4.640 0.241 0.000 0.152 288 D C 1.357 177.648 176.300 -0.015 0.000 0.966 288 D CA 2.383 56.381 54.000 -0.003 0.000 1.085 288 D CB -1.412 39.395 40.800 0.013 0.000 0.521 288 D HN 0.719 nan 8.370 nan 0.000 0.543 289 A N 0.528 123.346 122.820 -0.004 0.000 1.927 289 A HA -0.291 4.173 4.320 0.241 0.000 0.220 289 A C 2.058 179.640 177.584 -0.005 0.000 1.185 289 A CA 3.278 55.312 52.037 -0.005 0.000 0.639 289 A CB -0.569 18.432 19.000 0.002 0.000 0.820 289 A HN 0.482 nan 8.150 nan 0.000 0.451 290 K N -0.714 119.687 120.400 0.002 0.000 2.103 290 K HA 0.025 4.490 4.320 0.241 0.000 0.204 290 K C 2.178 178.779 176.600 0.001 0.000 1.052 290 K CA 0.979 57.271 56.287 0.009 0.000 0.945 290 K CB -0.298 32.217 32.500 0.025 0.000 0.722 290 K HN 0.384 nan 8.250 nan 0.000 0.443 291 A N 1.056 123.866 122.820 -0.017 0.000 1.933 291 A HA -0.153 4.312 4.320 0.241 0.000 0.218 291 A C 1.946 179.513 177.584 -0.029 0.000 1.175 291 A CA 1.115 53.134 52.037 -0.030 0.000 0.628 291 A CB -0.487 18.476 19.000 -0.061 0.000 0.814 291 A HN 0.259 nan 8.150 nan 0.000 0.444 292 L N -0.592 120.611 121.223 -0.033 0.000 2.046 292 L HA -0.176 4.309 4.340 0.241 0.000 0.208 292 L C 2.605 179.464 176.870 -0.017 0.000 1.077 292 L CA 2.343 57.163 54.840 -0.033 0.000 0.747 292 L CB -1.130 40.908 42.059 -0.035 0.000 0.896 292 L HN 0.573 nan 8.230 nan 0.000 0.432 293 Q N -0.466 119.329 119.800 -0.008 0.000 2.061 293 Q HA -0.205 4.280 4.340 0.241 0.000 0.204 293 Q C 2.242 178.249 176.000 0.012 0.000 0.984 293 Q CA 1.954 57.758 55.803 0.002 0.000 0.846 293 Q CB -0.206 28.537 28.738 0.008 0.000 0.902 293 Q HN 0.521 nan 8.270 nan 0.000 0.421 294 I N -0.274 120.305 120.570 0.015 0.000 2.179 294 I HA -0.291 4.024 4.170 0.241 0.000 0.242 294 I C 2.020 178.154 176.117 0.028 0.000 1.088 294 I CA 1.142 62.459 61.300 0.028 0.000 1.357 294 I CB -0.238 37.777 38.000 0.025 0.000 1.051 294 I HN 0.278 nan 8.210 nan 0.000 0.409 295 I N 0.417 120.993 120.570 0.009 0.000 2.315 295 I HA -0.275 4.040 4.170 0.241 0.000 0.248 295 I C 2.554 178.673 176.117 0.002 0.000 1.117 295 I CA 1.228 62.531 61.300 0.004 0.000 1.404 295 I CB -0.268 37.724 38.000 -0.014 0.000 1.071 295 I HN 0.137 nan 8.210 nan 0.000 0.419 296 K N 1.315 121.711 120.400 -0.007 0.000 2.057 296 K HA -0.126 4.339 4.320 0.241 0.000 0.207 296 K C 2.079 178.664 176.600 -0.025 0.000 1.049 296 K CA 1.333 57.608 56.287 -0.020 0.000 0.931 296 K CB -0.104 32.381 32.500 -0.025 0.000 0.714 296 K HN 0.191 nan 8.250 nan 0.000 0.440 297 L N 0.169 121.394 121.223 0.003 0.000 2.083 297 L HA -0.151 4.334 4.340 0.241 0.000 0.209 297 L C 2.507 179.441 176.870 0.107 0.000 1.083 297 L CA 1.130 55.988 54.840 0.031 0.000 0.752 297 L CB -0.565 41.570 42.059 0.126 0.000 0.899 297 L HN 0.285 nan 8.230 nan 0.000 0.433 298 A N 0.097 122.975 122.820 0.097 0.000 1.883 298 A HA -0.200 4.264 4.320 0.241 0.000 0.217 298 A C 2.216 179.845 177.584 0.076 0.000 1.186 298 A CA 1.621 53.723 52.037 0.107 0.000 0.624 298 A CB -0.368 18.672 19.000 0.068 0.000 0.822 298 A HN 0.422 nan 8.150 nan 0.000 0.444 299 E N -0.343 119.872 120.200 0.025 0.000 2.077 299 E HA -0.188 4.306 4.350 0.241 0.000 0.193 299 E C 1.919 178.502 176.600 -0.029 0.000 0.989 299 E CA 1.005 57.405 56.400 0.001 0.000 0.800 299 E CB -0.616 29.075 29.700 -0.016 0.000 0.746 299 E HN 0.456 nan 8.360 nan 0.000 0.452 300 L N 0.134 121.298 121.223 -0.098 0.000 2.056 300 L HA -0.132 4.352 4.340 0.241 0.000 0.207 300 L C 1.837 178.578 176.870 -0.215 0.000 1.078 300 L CA 1.620 56.330 54.840 -0.217 0.000 0.749 300 L CB -0.743 41.085 42.059 -0.384 0.000 0.901 300 L HN 0.124 nan 8.230 nan 0.000 0.433 301 Y N -0.303 119.999 120.300 0.003 0.000 2.471 301 Y HA 0.047 4.741 4.550 0.240 0.000 0.286 301 Y C 0.314 176.220 175.900 0.011 0.000 1.188 301 Y CA -0.418 57.686 58.100 0.006 0.000 1.286 301 Y CB -0.001 38.463 38.460 0.006 0.000 1.072 301 Y HN 0.191 nan 8.280 nan 0.000 0.517 302 D N 0.601 121.075 120.400 0.124 0.000 2.689 302 D HA -0.184 4.600 4.640 0.241 0.000 0.237 302 D C -0.705 175.647 176.300 0.087 0.000 1.148 302 D CA 0.683 54.733 54.000 0.083 0.000 0.656 302 D CB -1.174 39.665 40.800 0.066 0.000 1.050 302 D HN 0.191 nan 8.370 nan 0.000 0.426 303 I N 0.318 120.946 120.570 0.098 0.000 2.342 303 I HA 0.233 4.547 4.170 0.241 0.000 0.291 303 I C -1.768 174.386 176.117 0.062 0.000 1.010 303 I CA -2.136 59.213 61.300 0.082 0.000 1.308 303 I CB 0.364 38.418 38.000 0.090 0.000 1.400 303 I HN -0.266 nan 8.210 nan 0.000 0.488 304 P HA 0.128 nan 4.420 nan 0.000 0.267 304 P C -0.510 176.815 177.300 0.041 0.000 1.205 304 P CA -0.020 63.105 63.100 0.043 0.000 0.765 304 P CB 0.645 32.369 31.700 0.040 0.000 0.828 305 V N 5.516 125.450 119.914 0.033 0.000 2.409 305 V HA 0.319 4.584 4.120 0.241 0.000 0.291 305 V C 0.074 176.182 176.094 0.024 0.000 1.020 305 V CA -0.434 61.883 62.300 0.028 0.000 0.848 305 V CB 1.311 33.146 31.823 0.021 0.000 0.990 305 V HN 0.321 nan 8.190 nan 0.000 0.430 306 I N 3.738 124.324 120.570 0.026 0.000 2.406 306 I HA 0.373 4.687 4.170 0.241 0.000 0.290 306 I C 0.184 176.315 176.117 0.023 0.000 0.999 306 I CA -0.545 60.770 61.300 0.025 0.000 1.124 306 I CB 1.808 39.826 38.000 0.030 0.000 1.289 306 I HN 0.671 nan 8.210 nan 0.000 0.441 307 E N 5.192 125.404 120.200 0.019 0.000 2.223 307 E HA 0.232 4.727 4.350 0.241 0.000 0.282 307 E C -1.125 175.491 176.600 0.027 0.000 1.046 307 E CA -0.109 56.302 56.400 0.019 0.000 0.857 307 E CB 0.636 30.343 29.700 0.012 0.000 1.055 307 E HN 0.463 nan 8.360 nan 0.000 0.409 308 D N 5.441 125.861 120.400 0.033 0.000 2.375 308 D HA 0.139 4.924 4.640 0.241 0.000 0.241 308 D C 0.683 177.011 176.300 0.047 0.000 1.361 308 D CA -0.403 53.621 54.000 0.041 0.000 0.995 308 D CB 0.675 41.505 40.800 0.049 0.000 1.312 308 D HN 0.540 nan 8.370 nan 0.000 0.576 309 I N 3.436 124.031 120.570 0.043 0.000 2.142 309 I HA -0.092 4.223 4.170 0.241 0.000 0.240 309 I C -0.688 175.461 176.117 0.054 0.000 1.078 309 I CA 0.708 62.036 61.300 0.045 0.000 1.343 309 I CB -0.921 37.103 38.000 0.041 0.000 1.046 309 I HN 0.348 nan 8.210 nan 0.000 0.405 310 P HA -0.173 nan 4.420 nan 0.000 0.216 310 P C 1.861 179.223 177.300 0.103 0.000 1.153 310 P CA 1.262 64.402 63.100 0.066 0.000 0.848 310 P CB -0.027 31.704 31.700 0.053 0.000 0.787 311 L N -0.022 121.267 121.223 0.110 0.000 2.027 311 L HA 0.014 4.499 4.340 0.241 0.000 0.206 311 L C 2.356 179.307 176.870 0.135 0.000 1.074 311 L CA 2.008 56.946 54.840 0.162 0.000 0.745 311 L CB -1.700 40.444 42.059 0.143 0.000 0.898 311 L HN -0.107 nan 8.230 nan 0.000 0.433 312 A N -0.276 122.597 122.820 0.089 0.000 1.908 312 A HA -0.257 4.208 4.320 0.241 0.000 0.218 312 A C 2.449 180.090 177.584 0.094 0.000 1.181 312 A CA 2.022 54.100 52.037 0.069 0.000 0.627 312 A CB -0.600 18.426 19.000 0.042 0.000 0.818 312 A HN 0.516 nan 8.150 nan 0.000 0.445 313 R N -0.959 119.597 120.500 0.093 0.000 2.081 313 R HA -0.102 4.383 4.340 0.241 0.000 0.235 313 R C 2.684 179.077 176.300 0.155 0.000 1.131 313 R CA 1.559 57.724 56.100 0.108 0.000 0.960 313 R CB -0.388 29.959 30.300 0.077 0.000 0.856 313 R HN 0.570 nan 8.270 nan 0.000 0.436 314 S N 0.564 116.372 115.700 0.180 0.000 2.387 314 S HA -0.014 4.600 4.470 0.241 0.000 0.226 314 S C 1.962 176.709 174.600 0.244 0.000 1.026 314 S CA 0.664 59.020 58.200 0.260 0.000 0.972 314 S CB -0.048 63.349 63.200 0.329 0.000 0.814 314 S HN 0.186 nan 8.310 nan 0.000 0.477 315 L N -0.135 121.125 121.223 0.063 0.000 2.046 315 L HA -0.086 4.398 4.340 0.241 0.000 0.208 315 L C 2.360 179.167 176.870 -0.105 0.000 1.077 315 L CA 1.860 56.539 54.840 -0.269 0.000 0.747 315 L CB -0.633 41.263 42.059 -0.272 0.000 0.896 315 L HN 0.433 nan 8.230 nan 0.000 0.432 316 Y N 0.835 121.079 120.300 -0.094 0.000 2.181 316 Y HA -0.336 4.365 4.550 0.252 0.000 0.288 316 Y C 2.752 178.582 175.900 -0.117 0.000 1.146 316 Y CA 2.019 60.063 58.100 -0.094 0.000 1.164 316 Y CB 0.020 38.450 38.460 -0.051 0.000 0.982 316 Y HN 0.037 nan 8.280 nan 0.000 0.515 317 K N -0.229 120.168 120.400 -0.004 0.000 2.057 317 K HA -0.174 4.290 4.320 0.241 0.000 0.207 317 K C 1.484 178.012 176.600 -0.120 0.000 1.049 317 K CA 1.927 58.182 56.287 -0.054 0.000 0.931 317 K CB -0.087 32.452 32.500 0.065 0.000 0.714 317 K HN 0.325 nan 8.250 nan 0.000 0.440 318 N N -0.386 118.282 118.700 -0.052 0.000 2.463 318 N HA 0.065 4.949 4.740 0.241 0.000 0.183 318 N C -0.308 175.207 175.510 0.009 0.000 1.064 318 N CA 0.314 53.386 53.050 0.038 0.000 0.879 318 N CB 0.874 39.502 38.487 0.236 0.000 1.148 318 N HN 0.081 nan 8.380 nan 0.000 0.451 319 I N 2.522 123.021 120.570 -0.119 0.000 2.390 319 I HA 0.213 4.527 4.170 0.241 0.000 0.283 319 I C 0.265 176.311 176.117 -0.118 0.000 1.016 319 I CA -0.528 60.730 61.300 -0.071 0.000 1.151 319 I CB 0.486 38.389 38.000 -0.162 0.000 1.293 319 I HN -0.051 nan 8.210 nan 0.000 0.458 320 H N 4.101 123.106 119.070 -0.109 0.000 2.607 320 H HA 0.146 4.834 4.556 0.219 0.000 0.367 320 H C 0.358 175.627 175.328 -0.099 0.000 1.181 320 H CA -0.405 55.568 56.048 -0.124 0.000 1.402 320 H CB 1.678 31.381 29.762 -0.099 0.000 1.474 320 H HN 0.414 nan 8.280 nan 0.000 0.596 321 K N 0.552 120.967 120.400 0.025 0.000 2.511 321 K HA -0.042 4.422 4.320 0.241 0.000 0.280 321 K C 0.814 177.407 176.600 -0.011 0.000 1.008 321 K CA 1.032 57.318 56.287 -0.001 0.000 1.050 321 K CB -0.016 32.484 32.500 0.000 0.000 0.889 321 K HN 0.948 nan 8.250 nan 0.000 0.484 322 G N 2.384 111.155 108.800 -0.048 0.000 2.175 322 G HA2 -0.257 3.848 3.960 0.241 0.000 0.244 322 G HA3 -0.257 3.848 3.960 0.241 0.000 0.244 322 G C -0.222 174.582 174.900 -0.160 0.000 0.982 322 G CA 0.134 45.177 45.100 -0.096 0.000 0.641 322 G HN 0.633 nan 8.290 nan 0.000 0.527 323 Q N -0.604 119.129 119.800 -0.112 0.000 2.226 323 Q HA 0.611 5.096 4.340 0.241 0.000 0.256 323 Q C -0.374 175.563 176.000 -0.106 0.000 0.962 323 Q CA -0.854 54.881 55.803 -0.113 0.000 0.887 323 Q CB 1.314 30.058 28.738 0.010 0.000 1.282 323 Q HN 0.407 nan 8.270 nan 0.000 0.449 324 Y N 0.863 121.213 120.300 0.083 0.000 2.314 324 Y HA 0.140 4.829 4.550 0.231 0.000 0.334 324 Y C 1.046 177.021 175.900 0.125 0.000 1.266 324 Y CA -0.803 57.362 58.100 0.110 0.000 1.391 324 Y CB 0.479 39.015 38.460 0.126 0.000 1.306 324 Y HN 0.501 nan 8.280 nan 0.000 0.558 325 I N -0.267 120.508 120.570 0.341 0.000 2.938 325 I HA 0.281 4.596 4.170 0.241 0.000 0.285 325 I C 0.296 176.667 176.117 0.425 0.000 1.182 325 I CA -0.593 60.884 61.300 0.295 0.000 1.388 325 I CB 0.748 38.918 38.000 0.284 0.000 1.390 325 I HN 0.593 nan 8.210 nan 0.000 0.600 326 T N 0.332 115.106 114.554 0.367 0.000 2.936 326 T HA 0.281 4.775 4.350 0.241 0.000 0.282 326 T C 0.868 175.366 174.700 -0.337 0.000 1.003 326 T CA -0.159 62.023 62.100 0.137 0.000 1.005 326 T CB 1.560 70.513 68.868 0.142 0.000 1.097 326 T HN 0.853 nan 8.240 nan 0.000 0.532 327 E N 0.663 120.388 120.200 -0.791 0.000 2.204 327 E HA -0.215 4.279 4.350 0.241 0.000 0.195 327 E C 1.123 177.211 176.600 -0.854 0.000 0.990 327 E CA 1.417 56.864 56.400 -1.589 0.000 0.821 327 E CB -0.390 28.798 29.700 -0.854 0.000 0.750 327 E HN 0.798 nan 8.360 nan 0.000 0.477 328 D N 0.555 120.645 120.400 -0.515 0.000 2.310 328 D HA -0.166 4.619 4.640 0.241 0.000 0.212 328 D C 1.232 177.225 176.300 -0.513 0.000 0.965 328 D CA 0.548 54.264 54.000 -0.473 0.000 0.879 328 D CB -0.404 40.096 40.800 -0.500 0.000 0.921 328 D HN 0.373 nan 8.370 nan 0.000 0.510 329 F N -0.642 119.238 119.950 -0.117 0.000 2.727 329 F HA 0.300 4.833 4.527 0.010 0.000 0.302 329 F C 1.895 177.787 175.800 0.154 0.000 1.097 329 F CA -0.413 57.603 58.000 0.028 0.000 1.330 329 F CB -0.092 38.951 39.000 0.071 0.000 1.084 329 F HN -0.194 nan 8.300 nan 0.000 0.578 330 F N 0.545 120.564 119.950 0.116 0.000 2.075 330 F HA -0.221 4.461 4.527 0.258 0.000 0.297 330 F C 2.531 178.346 175.800 0.024 0.000 1.113 330 F CA 0.862 58.897 58.000 0.057 0.000 1.218 330 F CB -0.064 38.946 39.000 0.016 0.000 0.984 330 F HN -0.031 nan 8.300 nan 0.000 0.472 331 E N 0.483 120.810 120.200 0.213 0.000 2.112 331 E HA -0.076 4.418 4.350 0.241 0.000 0.190 331 E C -0.776 175.877 176.600 0.088 0.000 0.979 331 E CA 0.762 57.228 56.400 0.110 0.000 0.814 331 E CB -1.422 28.319 29.700 0.068 0.000 0.762 331 E HN 0.114 nan 8.360 nan 0.000 0.460 332 P HA -0.135 nan 4.420 nan 0.000 0.215 332 P C 1.430 178.797 177.300 0.111 0.000 1.153 332 P CA 1.078 64.241 63.100 0.105 0.000 0.853 332 P CB 0.032 31.817 31.700 0.141 0.000 0.788 333 V N -0.084 119.919 119.914 0.148 0.000 2.488 333 V HA -0.145 4.119 4.120 0.241 0.000 0.246 333 V C 2.520 178.636 176.094 0.037 0.000 1.046 333 V CA 1.826 64.190 62.300 0.107 0.000 1.053 333 V CB -1.679 30.229 31.823 0.142 0.000 0.679 333 V HN 0.079 nan 8.190 nan 0.000 0.458 334 A N -0.565 122.265 122.820 0.017 0.000 1.908 334 A HA -0.310 4.155 4.320 0.241 0.000 0.218 334 A C 2.177 179.745 177.584 -0.027 0.000 1.181 334 A CA 2.029 54.034 52.037 -0.053 0.000 0.627 334 A CB -0.481 18.482 19.000 -0.061 0.000 0.818 334 A HN 0.612 nan 8.150 nan 0.000 0.445 335 Q N -0.629 119.175 119.800 0.007 0.000 2.096 335 Q HA -0.116 4.368 4.340 0.241 0.000 0.204 335 Q C 2.093 178.102 176.000 0.015 0.000 0.982 335 Q CA 1.467 57.278 55.803 0.012 0.000 0.850 335 Q CB -0.303 28.450 28.738 0.025 0.000 0.901 335 Q HN 0.692 nan 8.270 nan 0.000 0.422 336 L N 0.038 121.276 121.223 0.025 0.000 2.093 336 L HA -0.168 4.316 4.340 0.241 0.000 0.208 336 L C 2.241 179.124 176.870 0.022 0.000 1.085 336 L CA 0.783 55.641 54.840 0.030 0.000 0.755 336 L CB -0.266 41.819 42.059 0.044 0.000 0.904 336 L HN 0.254 nan 8.230 nan 0.000 0.435 337 I N -0.578 119.996 120.570 0.007 0.000 2.226 337 I HA -0.283 4.031 4.170 0.241 0.000 0.245 337 I C 2.708 178.826 176.117 0.002 0.000 1.100 337 I CA 1.221 62.522 61.300 0.001 0.000 1.374 337 I CB -0.314 37.659 38.000 -0.046 0.000 1.057 337 I HN 0.169 nan 8.210 nan 0.000 0.413 338 R N 0.623 121.117 120.500 -0.010 0.000 2.096 338 R HA -0.127 4.357 4.340 0.241 0.000 0.235 338 R C 2.326 178.631 176.300 0.008 0.000 1.127 338 R CA 1.392 57.490 56.100 -0.004 0.000 0.968 338 R CB -0.400 29.894 30.300 -0.010 0.000 0.861 338 R HN 0.376 nan 8.270 nan 0.000 0.440 339 I N 0.581 121.159 120.570 0.013 0.000 2.179 339 I HA -0.281 4.034 4.170 0.241 0.000 0.242 339 I C 2.663 178.794 176.117 0.022 0.000 1.088 339 I CA 1.339 62.650 61.300 0.017 0.000 1.357 339 I CB -0.516 37.497 38.000 0.020 0.000 1.051 339 I HN 0.182 nan 8.210 nan 0.000 0.409 340 A N 1.159 123.995 122.820 0.027 0.000 1.908 340 A HA -0.197 4.267 4.320 0.241 0.000 0.218 340 A C 2.306 179.909 177.584 0.032 0.000 1.181 340 A CA 1.651 53.709 52.037 0.034 0.000 0.627 340 A CB -0.891 18.136 19.000 0.044 0.000 0.818 340 A HN 0.393 nan 8.150 nan 0.000 0.445 341 I N -0.208 120.379 120.570 0.029 0.000 2.179 341 I HA -0.267 4.047 4.170 0.241 0.000 0.242 341 I C 1.976 178.105 176.117 0.021 0.000 1.088 341 I CA 1.546 62.861 61.300 0.026 0.000 1.357 341 I CB -0.594 37.420 38.000 0.023 0.000 1.051 341 I HN 0.232 nan 8.210 nan 0.000 0.409 342 D N 1.031 121.441 120.400 0.017 0.000 2.170 342 D HA -0.123 4.662 4.640 0.241 0.000 0.193 342 D C 1.095 177.405 176.300 0.017 0.000 1.004 342 D CA 1.127 55.136 54.000 0.015 0.000 0.860 342 D CB -0.264 40.544 40.800 0.014 0.000 0.931 342 D HN 0.209 nan 8.370 nan 0.000 0.448 343 L N 0.000 121.235 121.223 0.021 0.000 2.949 343 L HA 0.000 4.484 4.340 0.241 0.000 0.249 343 L CA 0.000 54.853 54.840 0.022 0.000 0.813 343 L CB 0.000 42.074 42.059 0.024 0.000 0.961 343 L HN 0.000 nan 8.230 nan 0.000 0.502