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 3ced_1_B DATA FIRST_RESID 244 DATA SEQUENCE SNADDFETSL TELEPLEKDA YIVRLVFAGS TTTEPIVSSL STAYDIKINI DATA SEQUENCE LEANIKNTKN GTVGFLVLHI PYISSVDFGK FEKELIERQV KXEVLRHG 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 244 S HA 0.000 nan 4.470 nan 0.000 0.327 244 S C 0.000 174.634 174.600 0.057 0.000 1.055 244 S CA 0.000 58.224 58.200 0.040 0.000 1.107 244 S CB 0.000 63.223 63.200 0.038 0.000 0.593 245 N N 0.395 119.131 118.700 0.061 0.000 2.244 245 N HA 0.178 4.918 4.740 -0.000 0.000 0.183 245 N C 2.026 177.611 175.510 0.126 0.000 1.016 245 N CA 1.975 55.075 53.050 0.083 0.000 0.866 245 N CB -1.074 37.453 38.487 0.067 0.000 0.980 245 N HN 1.272 nan 8.380 nan 0.000 0.430 246 A N 0.828 123.712 122.820 0.106 0.000 1.930 246 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 246 A C 1.813 179.503 177.584 0.177 0.000 1.175 246 A CA 1.779 53.905 52.037 0.147 0.000 0.627 246 A CB -0.243 18.806 19.000 0.082 0.000 0.815 246 A HN 0.494 nan 8.150 nan 0.000 0.443 247 D N 0.526 120.991 120.400 0.107 0.000 2.097 247 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 247 D C 1.295 177.639 176.300 0.073 0.000 0.984 247 D CA 1.400 55.445 54.000 0.075 0.000 0.826 247 D CB -0.440 40.388 40.800 0.047 0.000 0.973 247 D HN 0.385 nan 8.370 nan 0.000 0.460 248 D N 0.167 120.621 120.400 0.090 0.000 2.117 248 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 248 D C 1.925 178.288 176.300 0.106 0.000 0.987 248 D CA 0.420 54.469 54.000 0.081 0.000 0.829 248 D CB -0.542 40.309 40.800 0.085 0.000 0.961 248 D HN 0.185 nan 8.370 nan 0.000 0.460 249 F N 2.394 122.360 119.950 0.026 0.000 2.065 249 F HA -0.212 4.315 4.527 0.000 0.000 0.298 249 F C 2.140 177.951 175.800 0.020 0.000 1.112 249 F CA 1.476 59.496 58.000 0.033 0.000 1.212 249 F CB -0.083 38.944 39.000 0.045 0.000 0.975 249 F HN -0.208 nan 8.300 nan 0.000 0.476 250 E N 0.055 120.159 120.200 -0.161 0.000 2.085 250 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 250 E C 2.266 178.741 176.600 -0.208 0.000 0.994 250 E CA 1.904 58.147 56.400 -0.261 0.000 0.801 250 E CB -0.968 28.702 29.700 -0.051 0.000 0.743 250 E HN 0.448 nan 8.360 nan 0.000 0.453 251 T N 1.186 115.675 114.554 -0.109 0.000 2.720 251 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 251 T C 2.114 176.748 174.700 -0.111 0.000 1.037 251 T CA 1.958 64.008 62.100 -0.083 0.000 1.144 251 T CB -0.323 68.524 68.868 -0.036 0.000 0.864 251 T HN 0.325 nan 8.240 nan 0.000 0.444 252 S N 1.738 117.360 115.700 -0.129 0.000 2.382 252 S HA -0.019 4.451 4.470 -0.000 0.000 0.228 252 S C 2.119 176.609 174.600 -0.183 0.000 1.027 252 S CA 0.809 58.934 58.200 -0.125 0.000 0.991 252 S CB -0.782 62.372 63.200 -0.077 0.000 0.823 252 S HN 0.480 nan 8.310 nan 0.000 0.469 253 L N 0.925 121.967 121.223 -0.301 0.000 2.056 253 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 253 L C 3.002 179.763 176.870 -0.182 0.000 1.078 253 L CA 1.648 56.325 54.840 -0.273 0.000 0.749 253 L CB -1.455 40.377 42.059 -0.379 0.000 0.901 253 L HN 0.361 nan 8.230 nan 0.000 0.433 254 T N -0.633 113.822 114.554 -0.164 0.000 2.833 254 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 254 T C 1.678 176.317 174.700 -0.101 0.000 1.054 254 T CA 1.174 63.203 62.100 -0.120 0.000 1.135 254 T CB -0.169 68.639 68.868 -0.100 0.000 0.869 254 T HN 0.381 nan 8.240 nan 0.000 0.466 255 E N 0.574 120.714 120.200 -0.100 0.000 2.265 255 E HA -0.003 4.346 4.350 -0.000 0.000 0.196 255 E C 1.662 178.206 176.600 -0.092 0.000 0.996 255 E CA 0.613 56.963 56.400 -0.084 0.000 0.832 255 E CB -0.167 29.490 29.700 -0.072 0.000 0.756 255 E HN 0.467 nan 8.360 nan 0.000 0.491 256 L N 0.889 122.042 121.223 -0.116 0.000 2.591 256 L HA 0.064 4.404 4.340 -0.000 0.000 0.228 256 L C 0.623 177.424 176.870 -0.115 0.000 1.133 256 L CA 0.180 54.938 54.840 -0.136 0.000 0.880 256 L CB -0.091 41.852 42.059 -0.194 0.000 1.033 256 L HN 0.019 nan 8.230 nan 0.000 0.450 257 E N 1.344 121.484 120.200 -0.101 0.000 2.318 257 E HA 0.263 4.613 4.350 -0.000 0.000 0.265 257 E C -2.036 174.519 176.600 -0.074 0.000 1.069 257 E CA -1.953 54.392 56.400 -0.092 0.000 0.893 257 E CB 0.443 30.083 29.700 -0.100 0.000 1.076 257 E HN -0.037 nan 8.360 nan 0.000 0.414 258 P HA 0.131 nan 4.420 nan 0.000 0.275 258 P C -0.892 176.365 177.300 -0.072 0.000 1.227 258 P CA -0.347 62.707 63.100 -0.077 0.000 0.781 258 P CB 0.546 32.207 31.700 -0.065 0.000 0.906 259 L N 2.107 123.277 121.223 -0.089 0.000 2.395 259 L HA 0.196 4.536 4.340 -0.000 0.000 0.269 259 L C 1.264 178.086 176.870 -0.080 0.000 1.133 259 L CA 0.034 54.831 54.840 -0.072 0.000 0.812 259 L CB -0.231 41.768 42.059 -0.101 0.000 1.125 259 L HN 0.400 nan 8.230 nan 0.000 0.452 260 E N 1.354 121.520 120.200 -0.057 0.000 2.408 260 E HA 0.040 4.390 4.350 -0.000 0.000 0.259 260 E C -0.204 176.332 176.600 -0.108 0.000 1.110 260 E CA -0.490 55.875 56.400 -0.057 0.000 0.929 260 E CB 0.530 30.219 29.700 -0.018 0.000 0.971 260 E HN 0.325 nan 8.360 nan 0.000 0.438 261 K N 1.816 122.167 120.400 -0.081 0.000 2.489 261 K HA -0.149 4.171 4.320 -0.000 0.000 0.278 261 K C -0.501 176.016 176.600 -0.138 0.000 1.000 261 K CA 0.411 56.634 56.287 -0.106 0.000 1.012 261 K CB 0.249 32.723 32.500 -0.042 0.000 0.903 261 K HN 0.467 nan 8.250 nan 0.000 0.485 262 D N -0.150 120.068 120.400 -0.303 0.000 3.070 262 D HA -0.179 4.461 4.640 -0.000 0.000 0.210 262 D C -0.721 175.269 176.300 -0.516 0.000 1.103 262 D CA 1.373 55.139 54.000 -0.391 0.000 0.980 262 D CB -1.297 39.379 40.800 -0.207 0.000 1.100 262 D HN 0.626 nan 8.370 nan 0.000 0.423 263 A N -0.347 122.137 122.820 -0.560 0.000 2.306 263 A HA 0.717 5.037 4.320 -0.000 0.000 0.330 263 A C -0.738 176.388 177.584 -0.763 0.000 1.146 263 A CA -0.344 51.421 52.037 -0.453 0.000 0.827 263 A CB 1.155 20.047 19.000 -0.181 0.000 1.178 263 A HN 0.107 nan 8.150 nan 0.000 0.490 264 Y N -0.387 119.769 120.300 -0.240 0.000 2.562 264 Y HA 0.567 5.117 4.550 -0.000 0.000 0.345 264 Y C -0.390 175.500 175.900 -0.016 0.000 1.045 264 Y CA -0.568 57.428 58.100 -0.173 0.000 1.028 264 Y CB 2.046 40.276 38.460 -0.384 0.000 1.297 264 Y HN 0.512 nan 8.280 nan 0.000 0.463 265 I N 3.834 124.538 120.570 0.223 0.000 2.389 265 I HA 0.579 4.749 4.170 -0.000 0.000 0.288 265 I C -0.803 175.455 176.117 0.235 0.000 0.999 265 I CA -0.992 60.443 61.300 0.224 0.000 1.129 265 I CB 1.271 39.370 38.000 0.166 0.000 1.288 265 I HN 0.401 nan 8.210 nan 0.000 0.444 266 V N 3.406 123.467 119.914 0.246 0.000 2.960 266 V HA 0.658 4.778 4.120 -0.000 0.000 0.315 266 V C -0.559 175.675 176.094 0.232 0.000 1.087 266 V CA -0.933 61.513 62.300 0.243 0.000 0.982 266 V CB 2.049 34.039 31.823 0.279 0.000 1.039 266 V HN 0.816 nan 8.190 nan 0.000 0.437 267 R N 2.162 122.771 120.500 0.181 0.000 2.387 267 R HA 0.679 5.019 4.340 -0.000 0.000 0.314 267 R C -1.860 174.506 176.300 0.111 0.000 0.958 267 R CA -0.759 55.438 56.100 0.162 0.000 0.846 267 R CB 1.567 31.897 30.300 0.050 0.000 1.147 267 R HN 0.735 nan 8.270 nan 0.000 0.447 268 L N 4.595 125.904 121.223 0.142 0.000 2.295 268 L HA 0.393 4.733 4.340 -0.000 0.000 0.285 268 L C -0.582 176.225 176.870 -0.104 0.000 1.035 268 L CA -0.471 54.338 54.840 -0.052 0.000 0.806 268 L CB 1.929 43.950 42.059 -0.065 0.000 1.214 268 L HN 0.330 nan 8.230 nan 0.000 0.426 269 V N 4.319 124.067 119.914 -0.276 0.000 2.384 269 V HA 0.449 4.569 4.120 -0.000 0.000 0.287 269 V C -0.519 175.378 176.094 -0.328 0.000 1.020 269 V CA -0.546 61.678 62.300 -0.127 0.000 0.850 269 V CB 1.106 32.897 31.823 -0.053 0.000 0.987 269 V HN 0.377 nan 8.190 nan 0.000 0.436 270 F N 2.821 122.812 119.950 0.069 0.000 2.436 270 F HA 0.721 5.248 4.527 0.000 0.000 0.340 270 F C 0.521 176.338 175.800 0.029 0.000 1.113 270 F CA -0.596 57.425 58.000 0.034 0.000 1.022 270 F CB 1.953 40.967 39.000 0.023 0.000 1.128 270 F HN 0.505 nan 8.300 nan 0.000 0.466 271 A N 2.565 125.475 122.820 0.149 0.000 3.297 271 A HA 0.584 4.904 4.320 -0.000 0.000 0.304 271 A C 0.601 178.232 177.584 0.079 0.000 0.963 271 A CA 0.024 52.118 52.037 0.095 0.000 0.935 271 A CB -0.375 18.654 19.000 0.048 0.000 1.093 271 A HN 1.374 nan 8.150 nan 0.000 0.480 272 G N 0.479 109.335 108.800 0.094 0.000 2.145 272 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.176 272 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.176 272 G C 0.415 175.356 174.900 0.068 0.000 1.013 272 G CA 0.435 45.572 45.100 0.062 0.000 0.689 272 G HN 1.838 nan 8.290 nan 0.000 0.506 273 S N -0.518 115.251 115.700 0.116 0.000 2.671 273 S HA 0.821 5.291 4.470 -0.000 0.000 0.272 273 S C 0.947 175.586 174.600 0.066 0.000 1.174 273 S CA 0.646 58.920 58.200 0.123 0.000 1.004 273 S CB 1.249 64.614 63.200 0.275 0.000 1.077 273 S HN 1.666 nan 8.310 nan 0.000 0.553 274 T N -0.706 113.881 114.554 0.055 0.000 2.788 274 T HA 0.454 4.804 4.350 -0.000 0.000 0.280 274 T C 0.581 175.263 174.700 -0.031 0.000 0.984 274 T CA -0.138 61.968 62.100 0.010 0.000 0.972 274 T CB -0.272 68.603 68.868 0.011 0.000 1.039 274 T HN 1.059 nan 8.240 nan 0.000 0.530 275 T N -0.505 114.011 114.554 -0.063 0.000 2.939 275 T HA 0.124 4.474 4.350 -0.000 0.000 0.319 275 T C 1.768 176.373 174.700 -0.160 0.000 1.082 275 T CA 0.069 62.094 62.100 -0.125 0.000 1.133 275 T CB 0.206 69.020 68.868 -0.091 0.000 1.019 275 T HN 0.947 nan 8.240 nan 0.000 0.548 276 T N -0.165 114.211 114.554 -0.297 0.000 2.821 276 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 276 T C 1.457 176.103 174.700 -0.091 0.000 1.046 276 T CA 1.206 63.120 62.100 -0.311 0.000 1.139 276 T CB -0.488 68.083 68.868 -0.495 0.000 0.871 276 T HN 0.715 nan 8.240 nan 0.000 0.454 277 E N 2.511 122.666 120.200 -0.075 0.000 2.038 277 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 277 E C -0.312 176.290 176.600 0.003 0.000 1.000 277 E CA 1.635 58.022 56.400 -0.022 0.000 0.803 277 E CB -1.521 28.164 29.700 -0.024 0.000 0.750 277 E HN 0.471 nan 8.360 nan 0.000 0.448 278 P HA -0.124 nan 4.420 nan 0.000 0.221 278 P C 0.888 178.204 177.300 0.026 0.000 1.145 278 P CA 1.098 64.203 63.100 0.009 0.000 0.795 278 P CB 0.045 31.746 31.700 0.001 0.000 0.775 279 I N -1.683 118.912 120.570 0.040 0.000 2.277 279 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 279 I C 2.131 178.298 176.117 0.084 0.000 1.094 279 I CA 1.109 62.452 61.300 0.070 0.000 1.393 279 I CB -0.608 37.477 38.000 0.141 0.000 1.078 279 I HN -0.194 nan 8.210 nan 0.000 0.417 280 V N -0.250 119.724 119.914 0.100 0.000 2.453 280 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 280 V C 2.511 178.675 176.094 0.117 0.000 1.048 280 V CA 1.784 64.162 62.300 0.130 0.000 1.049 280 V CB -0.301 31.601 31.823 0.131 0.000 0.672 280 V HN 0.325 nan 8.190 nan 0.000 0.457 281 S N -0.403 115.344 115.700 0.078 0.000 2.368 281 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 281 S C 2.287 176.923 174.600 0.060 0.000 1.029 281 S CA 1.744 59.983 58.200 0.065 0.000 0.988 281 S CB -0.313 62.911 63.200 0.041 0.000 0.838 281 S HN 0.608 nan 8.310 nan 0.000 0.462 282 S N 1.066 116.794 115.700 0.047 0.000 2.368 282 S HA -0.019 4.451 4.470 -0.000 0.000 0.225 282 S C 1.787 176.409 174.600 0.036 0.000 1.030 282 S CA 0.984 59.200 58.200 0.025 0.000 0.999 282 S CB -0.410 62.798 63.200 0.013 0.000 0.844 282 S HN 0.438 nan 8.310 nan 0.000 0.459 283 L N 0.842 122.126 121.223 0.100 0.000 2.056 283 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 283 L C 2.902 179.955 176.870 0.305 0.000 1.078 283 L CA 1.383 56.361 54.840 0.231 0.000 0.749 283 L CB -0.780 41.434 42.059 0.258 0.000 0.901 283 L HN 0.376 nan 8.230 nan 0.000 0.433 284 S N -0.641 115.196 115.700 0.228 0.000 2.359 284 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 284 S C 2.024 176.696 174.600 0.121 0.000 1.035 284 S CA 2.188 60.504 58.200 0.193 0.000 1.018 284 S CB -0.262 63.025 63.200 0.144 0.000 0.876 284 S HN 0.433 nan 8.310 nan 0.000 0.448 285 T N 2.018 116.608 114.554 0.060 0.000 2.708 285 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 285 T C 2.102 176.768 174.700 -0.057 0.000 1.037 285 T CA 1.409 63.514 62.100 0.009 0.000 1.146 285 T CB -0.789 68.076 68.868 -0.005 0.000 0.865 285 T HN 0.551 nan 8.240 nan 0.000 0.435 286 A N 0.432 123.156 122.820 -0.159 0.000 1.933 286 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 286 A C 1.639 178.882 177.584 -0.568 0.000 1.175 286 A CA 1.352 53.126 52.037 -0.438 0.000 0.628 286 A CB -0.683 17.893 19.000 -0.707 0.000 0.814 286 A HN 0.651 nan 8.150 nan 0.000 0.444 287 Y N -1.555 118.814 120.300 0.115 0.000 2.467 287 Y HA 0.285 4.835 4.550 -0.000 0.000 0.250 287 Y C 0.469 176.431 175.900 0.104 0.000 1.155 287 Y CA -0.579 57.592 58.100 0.119 0.000 1.249 287 Y CB 0.064 38.622 38.460 0.162 0.000 1.146 287 Y HN 0.418 nan 8.280 nan 0.000 0.524 288 D N 1.402 121.892 120.400 0.151 0.000 2.699 288 D HA -0.200 4.440 4.640 -0.000 0.000 0.239 288 D C -0.542 175.852 176.300 0.156 0.000 1.136 288 D CA 0.741 54.817 54.000 0.126 0.000 0.668 288 D CB -1.209 39.653 40.800 0.104 0.000 1.060 288 D HN 0.570 nan 8.370 nan 0.000 0.429 289 I N -3.109 117.565 120.570 0.174 0.000 2.693 289 I HA 0.625 4.795 4.170 -0.000 0.000 0.303 289 I C 0.183 176.374 176.117 0.123 0.000 1.025 289 I CA -1.472 59.921 61.300 0.155 0.000 1.086 289 I CB 1.691 39.779 38.000 0.146 0.000 1.268 289 I HN -0.166 nan 8.210 nan 0.000 0.440 290 K N 4.864 125.321 120.400 0.095 0.000 2.249 290 K HA 0.594 4.914 4.320 -0.000 0.000 0.280 290 K C -1.237 175.403 176.600 0.068 0.000 1.033 290 K CA -0.017 56.316 56.287 0.078 0.000 0.946 290 K CB 0.622 33.160 32.500 0.063 0.000 1.005 290 K HN 0.721 nan 8.250 nan 0.000 0.469 291 I N 4.341 124.966 120.570 0.092 0.000 2.447 291 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 291 I C -0.706 175.482 176.117 0.118 0.000 1.023 291 I CA -0.945 60.419 61.300 0.105 0.000 1.083 291 I CB 1.824 39.919 38.000 0.160 0.000 1.245 291 I HN 0.532 nan 8.210 nan 0.000 0.434 292 N N 7.461 126.243 118.700 0.137 0.000 2.425 292 N HA 0.469 5.209 4.740 -0.000 0.000 0.268 292 N C -0.507 175.109 175.510 0.177 0.000 0.991 292 N CA -0.426 52.724 53.050 0.166 0.000 0.931 292 N CB 2.334 40.962 38.487 0.234 0.000 1.130 292 N HN 0.488 nan 8.380 nan 0.000 0.493 293 I N 3.032 123.690 120.570 0.147 0.000 2.436 293 I HA 0.024 4.194 4.170 -0.000 0.000 0.289 293 I C 1.575 177.779 176.117 0.146 0.000 1.083 293 I CA -0.103 61.287 61.300 0.150 0.000 1.372 293 I CB 0.749 38.818 38.000 0.116 0.000 1.408 293 I HN 0.391 nan 8.210 nan 0.000 0.516 294 L N 4.978 126.308 121.223 0.178 0.000 2.202 294 L HA 0.220 4.560 4.340 -0.000 0.000 0.205 294 L C 0.818 177.796 176.870 0.181 0.000 1.083 294 L CA 0.714 55.655 54.840 0.170 0.000 0.790 294 L CB 0.024 42.199 42.059 0.192 0.000 0.942 294 L HN 0.619 nan 8.230 nan 0.000 0.452 295 E N -0.400 119.925 120.200 0.209 0.000 2.352 295 E HA 0.600 4.950 4.350 -0.000 0.000 0.280 295 E C -1.734 174.928 176.600 0.103 0.000 0.930 295 E CA -0.552 55.955 56.400 0.179 0.000 0.765 295 E CB 2.371 32.244 29.700 0.288 0.000 1.219 295 E HN 0.032 nan 8.360 nan 0.000 0.434 296 A N 3.809 126.617 122.820 -0.020 0.000 2.343 296 A HA 0.577 4.897 4.320 -0.000 0.000 0.308 296 A C -1.176 176.226 177.584 -0.304 0.000 1.092 296 A CA -0.743 51.212 52.037 -0.137 0.000 0.751 296 A CB 1.281 20.232 19.000 -0.081 0.000 1.203 296 A HN 0.457 nan 8.150 nan 0.000 0.452 297 N N 2.736 121.076 118.700 -0.600 0.000 2.648 297 N HA 0.420 5.160 4.740 -0.000 0.000 0.261 297 N C -1.681 173.533 175.510 -0.494 0.000 1.138 297 N CA -0.204 52.467 53.050 -0.631 0.000 0.804 297 N CB 0.518 38.407 38.487 -0.998 0.000 1.237 297 N HN 0.472 nan 8.380 nan 0.000 0.532 298 I N 1.907 122.311 120.570 -0.277 0.000 2.569 298 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 298 I C -0.353 175.682 176.117 -0.137 0.000 1.088 298 I CA -0.503 60.676 61.300 -0.202 0.000 1.047 298 I CB 2.179 40.044 38.000 -0.224 0.000 1.237 298 I HN 0.215 nan 8.210 nan 0.000 0.421 299 K N 4.860 125.201 120.400 -0.099 0.000 2.292 299 K HA 0.436 4.756 4.320 -0.000 0.000 0.257 299 K C -0.651 175.908 176.600 -0.069 0.000 0.940 299 K CA -0.798 55.446 56.287 -0.071 0.000 0.811 299 K CB 1.812 34.286 32.500 -0.044 0.000 1.120 299 K HN 0.345 nan 8.250 nan 0.000 0.428 300 N N 2.911 121.571 118.700 -0.067 0.000 2.500 300 N HA 0.084 4.824 4.740 -0.000 0.000 0.236 300 N C -0.229 175.258 175.510 -0.038 0.000 1.022 300 N CA -0.098 52.917 53.050 -0.059 0.000 0.935 300 N CB 1.305 39.753 38.487 -0.065 0.000 1.147 300 N HN 0.650 nan 8.380 nan 0.000 0.512 301 T N -1.642 112.895 114.554 -0.027 0.000 2.910 301 T HA 0.341 4.691 4.350 -0.000 0.000 0.279 301 T C 1.259 175.951 174.700 -0.013 0.000 0.989 301 T CA -0.606 61.484 62.100 -0.017 0.000 0.968 301 T CB 1.792 70.654 68.868 -0.009 0.000 1.135 301 T HN 0.186 nan 8.240 nan 0.000 0.562 302 K N 0.291 120.685 120.400 -0.009 0.000 2.147 302 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 302 K C 1.262 177.859 176.600 -0.004 0.000 1.049 302 K CA 1.064 57.346 56.287 -0.007 0.000 0.936 302 K CB -0.161 32.336 32.500 -0.006 0.000 0.722 302 K HN 0.465 nan 8.250 nan 0.000 0.446 303 N N 0.586 119.286 118.700 -0.001 0.000 2.362 303 N HA 0.050 4.790 4.740 -0.000 0.000 0.211 303 N C 0.451 175.965 175.510 0.007 0.000 1.170 303 N CA 0.702 53.754 53.050 0.004 0.000 0.828 303 N CB 0.861 39.352 38.487 0.007 0.000 1.034 303 N HN 0.315 nan 8.380 nan 0.000 0.475 304 G N -0.342 108.458 108.800 0.001 0.000 2.526 304 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.250 304 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.250 304 G C -0.794 174.104 174.900 -0.004 0.000 1.289 304 G CA -0.841 44.260 45.100 0.002 0.000 0.947 304 G HN 0.115 nan 8.290 nan 0.000 0.517 305 T N 0.524 115.074 114.554 -0.006 0.000 2.780 305 T HA 0.556 4.906 4.350 -0.000 0.000 0.294 305 T C 0.165 174.889 174.700 0.039 0.000 0.949 305 T CA -0.079 61.999 62.100 -0.038 0.000 1.074 305 T CB 1.392 70.177 68.868 -0.139 0.000 0.910 305 T HN 1.073 nan 8.240 nan 0.000 0.501 306 V N 2.739 122.667 119.914 0.024 0.000 2.588 306 V HA 0.916 5.036 4.120 -0.000 0.000 0.304 306 V C 0.639 176.776 176.094 0.071 0.000 1.042 306 V CA -0.101 62.248 62.300 0.082 0.000 0.877 306 V CB 1.196 33.050 31.823 0.051 0.000 0.996 306 V HN 1.216 nan 8.190 nan 0.000 0.425 307 G N 3.973 112.877 108.800 0.174 0.000 2.240 307 G HA2 0.252 4.212 3.960 -0.000 0.000 0.199 307 G HA3 0.252 4.212 3.960 -0.000 0.000 0.199 307 G C -1.295 173.826 174.900 0.368 0.000 1.342 307 G CA 0.023 45.218 45.100 0.160 0.000 1.145 307 G HN 1.586 nan 8.290 nan 0.000 0.477 308 F N -1.131 118.931 119.950 0.188 0.000 2.662 308 F HA 0.890 5.417 4.527 -0.000 0.000 0.312 308 F C -1.209 174.722 175.800 0.219 0.000 1.113 308 F CA -1.544 56.607 58.000 0.251 0.000 0.951 308 F CB 1.352 40.416 39.000 0.107 0.000 1.344 308 F HN 0.536 nan 8.300 nan 0.000 0.462 309 L N 2.579 124.123 121.223 0.534 0.000 2.365 309 L HA 0.748 5.088 4.340 -0.000 0.000 0.273 309 L C -1.080 176.064 176.870 0.457 0.000 1.000 309 L CA -1.372 53.701 54.840 0.388 0.000 0.819 309 L CB 2.143 44.418 42.059 0.360 0.000 1.284 309 L HN 0.581 nan 8.230 nan 0.000 0.418 310 V N 4.486 124.647 119.914 0.412 0.000 2.370 310 V HA 0.461 4.581 4.120 -0.000 0.000 0.283 310 V C -0.070 176.206 176.094 0.304 0.000 1.023 310 V CA -0.370 62.156 62.300 0.378 0.000 0.857 310 V CB 1.628 33.729 31.823 0.463 0.000 0.985 310 V HN 0.483 nan 8.190 nan 0.000 0.443 311 L N 4.562 125.956 121.223 0.285 0.000 2.346 311 L HA 0.564 4.904 4.340 -0.000 0.000 0.276 311 L C -0.215 176.809 176.870 0.257 0.000 1.006 311 L CA -0.605 54.390 54.840 0.258 0.000 0.817 311 L CB 1.864 44.081 42.059 0.264 0.000 1.272 311 L HN 0.654 nan 8.230 nan 0.000 0.421 312 H N 4.557 123.705 119.070 0.131 0.000 2.519 312 H HA 0.472 5.028 4.556 -0.000 0.000 0.316 312 H C -1.205 174.172 175.328 0.081 0.000 1.065 312 H CA -0.604 55.500 56.048 0.093 0.000 1.264 312 H CB 1.441 31.243 29.762 0.067 0.000 1.413 312 H HN 0.508 nan 8.280 nan 0.000 0.465 313 I N 9.020 129.382 120.570 -0.347 0.000 2.359 313 I HA 0.175 4.345 4.170 -0.000 0.000 0.284 313 I C -1.581 174.248 176.117 -0.481 0.000 1.018 313 I CA -2.118 58.990 61.300 -0.319 0.000 1.173 313 I CB 2.053 39.938 38.000 -0.191 0.000 1.326 313 I HN 0.535 nan 8.210 nan 0.000 0.462 314 P HA -0.147 nan 4.420 nan 0.000 0.223 314 P C -0.328 176.948 177.300 -0.040 0.000 1.151 314 P CA 1.296 64.237 63.100 -0.265 0.000 0.787 314 P CB 0.226 31.887 31.700 -0.066 0.000 0.788 315 Y N -0.567 119.652 120.300 -0.134 0.000 2.436 315 Y HA 0.623 5.173 4.550 -0.000 0.000 0.327 315 Y C -1.697 174.169 175.900 -0.057 0.000 1.138 315 Y CA -1.280 56.769 58.100 -0.085 0.000 1.042 315 Y CB 1.289 39.720 38.460 -0.049 0.000 1.302 315 Y HN -0.220 nan 8.280 nan 0.000 0.439 316 I N 5.452 125.465 120.570 -0.928 0.000 2.743 316 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 316 I C -0.939 174.715 176.117 -0.772 0.000 1.343 316 I CA -0.473 60.404 61.300 -0.706 0.000 1.038 316 I CB 1.858 39.642 38.000 -0.361 0.000 1.311 316 I HN 0.774 nan 8.210 nan 0.000 0.426 317 S N 3.923 119.326 115.700 -0.496 0.000 2.584 317 S HA 0.098 4.568 4.470 -0.000 0.000 0.270 317 S C 1.311 175.856 174.600 -0.092 0.000 1.346 317 S CA 0.201 58.274 58.200 -0.211 0.000 1.018 317 S CB 1.490 64.703 63.200 0.022 0.000 0.899 317 S HN 0.854 nan 8.310 nan 0.000 0.542 318 S N 1.800 117.488 115.700 -0.020 0.000 2.368 318 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 318 S C 1.710 176.338 174.600 0.047 0.000 1.030 318 S CA 1.199 59.423 58.200 0.041 0.000 0.999 318 S CB -1.140 62.088 63.200 0.046 0.000 0.844 318 S HN 0.627 nan 8.310 nan 0.000 0.459 319 V N 2.738 122.671 119.914 0.033 0.000 2.343 319 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 319 V C 2.485 178.590 176.094 0.019 0.000 1.051 319 V CA 2.189 64.507 62.300 0.032 0.000 1.036 319 V CB -0.795 31.055 31.823 0.045 0.000 0.654 319 V HN 0.465 nan 8.190 nan 0.000 0.451 320 D N -0.772 119.637 120.400 0.015 0.000 2.178 320 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 320 D C 1.875 178.057 176.300 -0.196 0.000 0.974 320 D CA 0.976 54.952 54.000 -0.040 0.000 0.841 320 D CB -0.179 40.646 40.800 0.042 0.000 0.953 320 D HN 0.423 nan 8.370 nan 0.000 0.478 321 F N 1.723 121.482 119.950 -0.318 0.000 2.171 321 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 321 F C 2.241 177.897 175.800 -0.240 0.000 1.090 321 F CA 1.510 59.266 58.000 -0.406 0.000 1.293 321 F CB -0.532 38.158 39.000 -0.517 0.000 1.013 321 F HN -0.060 nan 8.300 nan 0.000 0.486 322 G N 0.035 108.738 108.800 -0.162 0.000 2.421 322 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 322 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 322 G C 1.817 176.620 174.900 -0.162 0.000 1.171 322 G CA 0.817 45.808 45.100 -0.181 0.000 0.775 322 G HN 0.324 nan 8.290 nan 0.000 0.543 323 K N -0.570 119.763 120.400 -0.112 0.000 2.057 323 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 323 K C 2.154 178.692 176.600 -0.104 0.000 1.049 323 K CA 1.093 57.354 56.287 -0.044 0.000 0.931 323 K CB -0.341 32.227 32.500 0.114 0.000 0.714 323 K HN 0.325 nan 8.250 nan 0.000 0.440 324 F N 2.448 122.044 119.950 -0.590 0.000 2.091 324 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 324 F C 2.399 177.992 175.800 -0.345 0.000 1.103 324 F CA 1.882 59.522 58.000 -0.600 0.000 1.228 324 F CB -0.122 38.442 39.000 -0.726 0.000 0.984 324 F HN 0.081 nan 8.300 nan 0.000 0.477 325 E N 0.218 120.289 120.200 -0.215 0.000 2.072 325 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 325 E C 2.376 178.845 176.600 -0.218 0.000 0.985 325 E CA 1.074 57.307 56.400 -0.277 0.000 0.801 325 E CB -0.270 29.206 29.700 -0.373 0.000 0.750 325 E HN 0.297 nan 8.360 nan 0.000 0.452 326 K N 0.943 121.245 120.400 -0.163 0.000 2.063 326 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 326 K C 2.087 178.630 176.600 -0.095 0.000 1.048 326 K CA 1.757 57.980 56.287 -0.107 0.000 0.928 326 K CB -0.164 32.296 32.500 -0.067 0.000 0.713 326 K HN 0.218 nan 8.250 nan 0.000 0.442 327 E N 0.557 120.706 120.200 -0.086 0.000 2.077 327 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 327 E C 2.221 178.743 176.600 -0.130 0.000 0.989 327 E CA 0.993 57.352 56.400 -0.069 0.000 0.800 327 E CB -0.070 29.629 29.700 -0.001 0.000 0.746 327 E HN 0.285 nan 8.360 nan 0.000 0.452 328 L N 0.542 121.632 121.223 -0.222 0.000 2.046 328 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 328 L C 2.584 179.353 176.870 -0.168 0.000 1.077 328 L CA 0.985 55.684 54.840 -0.235 0.000 0.747 328 L CB -0.357 41.502 42.059 -0.333 0.000 0.896 328 L HN 0.264 nan 8.230 nan 0.000 0.432 329 I N -0.206 120.275 120.570 -0.149 0.000 2.208 329 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 329 I C 2.329 178.397 176.117 -0.082 0.000 1.097 329 I CA 1.328 62.561 61.300 -0.111 0.000 1.363 329 I CB -0.202 37.738 38.000 -0.099 0.000 1.051 329 I HN 0.230 nan 8.210 nan 0.000 0.413 330 E N 0.381 120.538 120.200 -0.073 0.000 2.268 330 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 330 E C 1.811 178.384 176.600 -0.044 0.000 0.995 330 E CA 0.694 57.064 56.400 -0.050 0.000 0.836 330 E CB 0.030 29.707 29.700 -0.039 0.000 0.763 330 E HN 0.294 nan 8.360 nan 0.000 0.491 331 R N 0.189 120.656 120.500 -0.055 0.000 2.356 331 R HA 0.087 4.427 4.340 -0.000 0.000 0.234 331 R C -0.193 176.084 176.300 -0.039 0.000 0.929 331 R CA 0.079 56.158 56.100 -0.036 0.000 1.084 331 R CB 0.141 30.423 30.300 -0.029 0.000 1.105 331 R HN 0.134 nan 8.270 nan 0.000 0.515 332 Q N -0.545 119.220 119.800 -0.058 0.000 2.453 332 Q HA -0.148 4.192 4.340 -0.000 0.000 0.294 332 Q C -1.053 174.885 176.000 -0.103 0.000 1.295 332 Q CA 0.506 56.271 55.803 -0.064 0.000 0.853 332 Q CB -1.458 27.261 28.738 -0.032 0.000 1.193 332 Q HN 0.064 nan 8.270 nan 0.000 0.461 333 V N 0.585 120.398 119.914 -0.168 0.000 2.398 333 V HA 0.342 4.462 4.120 -0.000 0.000 0.286 333 V C 0.571 176.512 176.094 -0.255 0.000 1.026 333 V CA -0.779 61.336 62.300 -0.307 0.000 0.868 333 V CB 1.697 33.247 31.823 -0.455 0.000 0.982 333 V HN 0.094 nan 8.190 nan 0.000 0.443 337 V N 4.451 124.442 119.914 0.129 0.000 2.368 337 V HA 0.156 4.276 4.120 -0.000 0.000 0.266 337 V C 1.052 177.257 176.094 0.185 0.000 1.045 337 V CA -0.042 62.382 62.300 0.208 0.000 0.899 337 V CB 0.466 32.446 31.823 0.262 0.000 1.006 337 V HN 0.682 nan 8.190 nan 0.000 0.470 338 L N 3.749 125.080 121.223 0.180 0.000 2.168 338 L HA 0.287 4.627 4.340 -0.000 0.000 0.203 338 L C 0.910 177.839 176.870 0.098 0.000 1.078 338 L CA 0.806 55.725 54.840 0.132 0.000 0.780 338 L CB -0.044 42.096 42.059 0.135 0.000 0.939 338 L HN 0.500 nan 8.230 nan 0.000 0.451 339 R N -0.502 120.065 120.500 0.111 0.000 2.740 339 R HA 0.495 4.835 4.340 -0.000 0.000 0.273 339 R C -1.401 174.943 176.300 0.073 0.000 0.998 339 R CA -0.640 55.471 56.100 0.017 0.000 0.900 339 R CB 1.938 32.210 30.300 -0.047 0.000 1.223 339 R HN 0.204 nan 8.270 nan 0.000 0.466 340 H N -2.446 116.595 119.070 -0.048 0.000 2.990 340 H HA 0.724 5.280 4.556 -0.000 0.000 0.343 340 H C -0.202 174.990 175.328 -0.226 0.000 1.270 340 H CA -0.899 55.023 56.048 -0.209 0.000 1.118 340 H CB 1.187 30.868 29.762 -0.134 0.000 1.861 340 H HN 0.722 nan 8.280 nan 0.000 0.544 341 G N 0.000 108.655 108.800 -0.241 0.000 5.446 341 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 341 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 341 G CA 0.000 44.995 45.100 -0.174 0.000 0.502 341 G HN 0.000 nan 8.290 nan 0.000 0.925