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 2ifx_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXIRLLYLLV KPAGXSDETF RAECLRHYEX SHDVPGLHKY EVRLVAEQPX DATA SEQUENCE XXHVPFFDIG HVDAIGECWF KDDAAYATYX ASDIRKAWFE HGKTFIGQLK DATA SEQUENCE PFRTAPVAG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.922 174.900 0.036 0.000 0.946 0 G CA 0.000 45.114 45.100 0.023 0.000 0.502 3 R N 5.886 126.374 120.500 -0.020 0.000 2.532 3 R HA 0.793 5.133 4.340 -0.000 0.000 0.297 3 R C -1.586 174.654 176.300 -0.099 0.000 0.984 3 R CA -0.804 55.180 56.100 -0.194 0.000 0.884 3 R CB 2.480 32.529 30.300 -0.418 0.000 1.182 3 R HN 0.424 nan 8.270 nan 0.000 0.442 4 L N 4.342 125.536 121.223 -0.048 0.000 2.356 4 L HA 0.569 4.909 4.340 -0.000 0.000 0.277 4 L C -0.900 175.931 176.870 -0.065 0.000 0.996 4 L CA -0.861 53.973 54.840 -0.010 0.000 0.822 4 L CB 1.996 44.159 42.059 0.174 0.000 1.256 4 L HN 0.422 nan 8.230 nan 0.000 0.413 5 L N 3.162 124.326 121.223 -0.097 0.000 2.333 5 L HA 0.548 4.888 4.340 -0.000 0.000 0.280 5 L C -1.442 175.427 176.870 -0.002 0.000 1.004 5 L CA -0.311 54.532 54.840 0.006 0.000 0.820 5 L CB 1.420 43.491 42.059 0.020 0.000 1.247 5 L HN 0.384 nan 8.230 nan 0.000 0.416 6 Y N 4.947 125.338 120.300 0.151 0.000 2.352 6 Y HA 0.461 5.010 4.550 -0.001 0.000 0.339 6 Y C -0.332 175.643 175.900 0.124 0.000 0.992 6 Y CA -0.673 57.500 58.100 0.122 0.000 1.100 6 Y CB 1.641 40.151 38.460 0.084 0.000 1.192 6 Y HN 0.346 nan 8.280 nan 0.000 0.458 7 L N 5.456 126.837 121.223 0.264 0.000 2.265 7 L HA 0.420 4.759 4.340 -0.000 0.000 0.288 7 L C -0.750 176.206 176.870 0.144 0.000 1.058 7 L CA -0.344 54.609 54.840 0.190 0.000 0.809 7 L CB 0.492 42.664 42.059 0.188 0.000 1.179 7 L HN 0.487 nan 8.230 nan 0.000 0.429 8 L N 4.671 125.974 121.223 0.134 0.000 2.307 8 L HA 0.577 4.916 4.340 -0.000 0.000 0.284 8 L C -0.428 176.490 176.870 0.079 0.000 1.023 8 L CA -0.779 54.137 54.840 0.127 0.000 0.810 8 L CB 2.065 44.246 42.059 0.205 0.000 1.231 8 L HN 0.257 nan 8.230 nan 0.000 0.423 9 V N 2.708 122.632 119.914 0.017 0.000 2.459 9 V HA 0.261 4.380 4.120 -0.000 0.000 0.295 9 V C 0.207 176.192 176.094 -0.183 0.000 1.029 9 V CA -0.952 61.309 62.300 -0.065 0.000 0.874 9 V CB 1.752 33.560 31.823 -0.024 0.000 0.985 9 V HN 0.651 nan 8.190 nan 0.000 0.438 10 K N 5.360 125.482 120.400 -0.464 0.000 2.447 10 K HA 0.187 4.506 4.320 -0.000 0.000 0.281 10 K C -2.263 174.189 176.600 -0.248 0.000 1.031 10 K CA -1.059 54.828 56.287 -0.668 0.000 1.019 10 K CB 0.516 32.478 32.500 -0.896 0.000 0.918 10 K HN 0.398 nan 8.250 nan 0.000 0.476 11 P HA -0.088 nan 4.420 nan 0.000 0.266 11 P C -1.121 176.134 177.300 -0.074 0.000 1.193 11 P CA 0.005 63.057 63.100 -0.080 0.000 0.770 11 P CB 0.673 32.340 31.700 -0.055 0.000 0.836 12 A N 2.560 125.338 122.820 -0.070 0.000 2.483 12 A HA 0.523 4.843 4.320 -0.000 0.000 0.238 12 A C 0.918 178.481 177.584 -0.034 0.000 1.070 12 A CA 0.853 52.857 52.037 -0.056 0.000 0.770 12 A CB -0.957 18.011 19.000 -0.053 0.000 1.008 12 A HN 0.885 nan 8.150 nan 0.000 0.497 16 D N 0.772 121.230 120.400 0.096 0.000 2.149 16 D HA -0.062 4.577 4.640 -0.000 0.000 0.198 16 D C 1.659 178.071 176.300 0.187 0.000 0.990 16 D CA 1.367 55.456 54.000 0.148 0.000 0.839 16 D CB -0.059 40.803 40.800 0.104 0.000 0.948 16 D HN 0.552 nan 8.370 nan 0.000 0.460 17 E N 0.140 120.415 120.200 0.125 0.000 2.051 17 E HA -0.099 4.250 4.350 -0.000 0.000 0.192 17 E C 2.150 178.817 176.600 0.112 0.000 0.991 17 E CA 0.906 57.368 56.400 0.104 0.000 0.799 17 E CB -0.410 29.333 29.700 0.071 0.000 0.748 17 E HN 0.243 nan 8.360 nan 0.000 0.449 18 T N 1.245 115.873 114.554 0.124 0.000 2.684 18 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 18 T C 1.620 176.420 174.700 0.166 0.000 1.036 18 T CA 1.275 63.451 62.100 0.126 0.000 1.148 18 T CB -0.488 68.457 68.868 0.129 0.000 0.863 18 T HN 0.149 nan 8.240 nan 0.000 0.436 19 F N 2.283 122.272 119.950 0.064 0.000 2.095 19 F HA -0.115 4.411 4.527 -0.000 0.000 0.298 19 F C 2.549 178.394 175.800 0.076 0.000 1.104 19 F CA 1.488 59.529 58.000 0.067 0.000 1.232 19 F CB -0.359 38.674 39.000 0.056 0.000 0.987 19 F HN -0.080 nan 8.300 nan 0.000 0.475 20 R N 0.246 120.757 120.500 0.019 0.000 2.083 20 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 20 R C 2.343 178.606 176.300 -0.062 0.000 1.137 20 R CA 1.560 57.620 56.100 -0.066 0.000 0.951 20 R CB -0.750 29.581 30.300 0.052 0.000 0.851 20 R HN 0.400 nan 8.270 nan 0.000 0.434 21 A N 0.969 123.791 122.820 0.003 0.000 1.933 21 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 21 A C 1.899 179.503 177.584 0.033 0.000 1.175 21 A CA 1.383 53.434 52.037 0.024 0.000 0.628 21 A CB -0.321 18.701 19.000 0.037 0.000 0.814 21 A HN 0.367 nan 8.150 nan 0.000 0.444 22 E N -0.337 119.874 120.200 0.018 0.000 2.106 22 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 22 E C 2.192 178.863 176.600 0.118 0.000 0.984 22 E CA 1.260 57.716 56.400 0.094 0.000 0.806 22 E CB -0.717 29.018 29.700 0.059 0.000 0.750 22 E HN 0.655 nan 8.360 nan 0.000 0.458 23 C N 0.786 120.026 119.300 -0.101 0.000 2.429 23 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 23 C C 2.741 177.832 174.990 0.169 0.000 1.262 23 C CA 0.350 59.347 59.018 -0.035 0.000 1.733 23 C CB -1.033 26.556 27.740 -0.251 0.000 2.010 23 C HN 0.348 nan 8.230 nan 0.000 0.483 24 L N 1.521 122.810 121.223 0.110 0.000 2.017 24 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 24 L C 2.649 179.656 176.870 0.229 0.000 1.073 24 L CA 1.951 56.894 54.840 0.171 0.000 0.745 24 L CB -0.862 41.259 42.059 0.103 0.000 0.894 24 L HN 0.171 nan 8.230 nan 0.000 0.432 25 R N -1.279 119.315 120.500 0.158 0.000 2.081 25 R HA -0.227 4.113 4.340 -0.000 0.000 0.235 25 R C 2.407 178.768 176.300 0.103 0.000 1.131 25 R CA 1.897 58.049 56.100 0.087 0.000 0.960 25 R CB -0.874 29.426 30.300 -0.000 0.000 0.856 25 R HN 0.615 nan 8.270 nan 0.000 0.436 26 H N -1.131 118.017 119.070 0.131 0.000 2.352 26 H HA -0.181 4.374 4.556 -0.000 0.000 0.299 26 H C 1.584 177.108 175.328 0.326 0.000 1.097 26 H CA 2.250 58.431 56.048 0.222 0.000 1.311 26 H CB -0.423 29.497 29.762 0.263 0.000 1.377 26 H HN 0.371 nan 8.280 nan 0.000 0.504 27 Y N 1.465 121.938 120.300 0.288 0.000 2.145 27 Y HA -0.079 4.470 4.550 -0.000 0.000 0.286 27 Y C 0.988 176.890 175.900 0.004 0.000 1.145 27 Y CA 1.327 59.575 58.100 0.247 0.000 1.148 27 Y CB -0.264 38.352 38.460 0.260 0.000 0.981 27 Y HN 0.305 nan 8.280 nan 0.000 0.507 31 H N 2.113 120.906 119.070 -0.463 0.000 2.489 31 H HA 0.140 4.696 4.556 -0.000 0.000 0.293 31 H C 0.483 175.646 175.328 -0.275 0.000 1.066 31 H CA 1.521 57.369 56.048 -0.334 0.000 1.305 31 H CB -0.090 29.498 29.762 -0.291 0.000 1.386 31 H HN 0.532 nan 8.280 nan 0.000 0.551 32 D N 0.570 120.841 120.400 -0.214 0.000 2.349 32 D HA 0.056 4.696 4.640 -0.000 0.000 0.214 32 D C 0.288 176.464 176.300 -0.206 0.000 1.063 32 D CA 0.074 53.971 54.000 -0.173 0.000 0.847 32 D CB 0.903 41.613 40.800 -0.150 0.000 0.933 32 D HN 0.015 nan 8.370 nan 0.000 0.513 33 V N 3.271 122.995 119.914 -0.317 0.000 2.408 33 V HA 0.166 4.286 4.120 -0.000 0.000 0.267 33 V C -2.055 173.990 176.094 -0.080 0.000 1.047 33 V CA -1.420 60.720 62.300 -0.266 0.000 0.937 33 V CB 1.012 32.532 31.823 -0.505 0.000 0.999 33 V HN -0.120 nan 8.190 nan 0.000 0.472 34 P HA 0.293 nan 4.420 nan 0.000 0.268 34 P C 1.029 178.434 177.300 0.175 0.000 1.205 34 P CA 1.054 64.184 63.100 0.049 0.000 0.771 34 P CB 0.852 32.565 31.700 0.021 0.000 0.858 35 G N 1.503 110.412 108.800 0.183 0.000 2.253 35 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 35 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 35 G C -0.177 174.932 174.900 0.349 0.000 0.998 35 G CA -0.126 45.139 45.100 0.275 0.000 0.621 35 G HN 0.584 nan 8.290 nan 0.000 0.524 36 L N 1.404 122.790 121.223 0.271 0.000 2.278 36 L HA 0.737 5.077 4.340 -0.000 0.000 0.287 36 L C 1.350 178.257 176.870 0.061 0.000 1.072 36 L CA -0.021 54.885 54.840 0.110 0.000 0.819 36 L CB 0.928 43.024 42.059 0.063 0.000 1.176 36 L HN 0.307 nan 8.230 nan 0.000 0.435 37 H N 4.363 123.414 119.070 -0.033 0.000 2.403 37 H HA 0.174 4.729 4.556 -0.000 0.000 0.298 37 H C 0.132 175.435 175.328 -0.042 0.000 1.059 37 H CA 1.583 57.628 56.048 -0.005 0.000 1.363 37 H CB 0.381 30.166 29.762 0.037 0.000 1.410 37 H HN 0.614 nan 8.280 nan 0.000 0.528 38 K N -1.095 119.279 120.400 -0.044 0.000 2.578 38 K HA 0.221 4.540 4.320 -0.000 0.000 0.269 38 K C -2.251 174.502 176.600 0.254 0.000 0.941 38 K CA -0.913 55.310 56.287 -0.107 0.000 0.847 38 K CB 1.364 33.573 32.500 -0.484 0.000 1.397 38 K HN 0.074 nan 8.250 nan 0.000 0.422 39 Y N 1.273 121.643 120.300 0.117 0.000 2.524 39 Y HA 0.486 5.036 4.550 -0.000 0.000 0.347 39 Y C -1.654 174.498 175.900 0.421 0.000 1.005 39 Y CA -0.521 57.789 58.100 0.350 0.000 1.025 39 Y CB 2.237 40.858 38.460 0.269 0.000 1.275 39 Y HN 0.741 nan 8.280 nan 0.000 0.460 40 E N 4.027 124.067 120.200 -0.267 0.000 2.308 40 E HA 0.638 4.988 4.350 -0.000 0.000 0.275 40 E C -2.290 174.028 176.600 -0.470 0.000 0.890 40 E CA -0.864 55.431 56.400 -0.174 0.000 0.754 40 E CB 2.390 32.157 29.700 0.111 0.000 1.207 40 E HN 0.553 nan 8.360 nan 0.000 0.426 41 V N 4.738 124.524 119.914 -0.214 0.000 2.686 41 V HA 0.663 4.782 4.120 -0.000 0.000 0.306 41 V C -1.426 174.643 176.094 -0.041 0.000 1.065 41 V CA -0.404 61.850 62.300 -0.076 0.000 0.894 41 V CB 1.725 33.636 31.823 0.147 0.000 1.004 41 V HN 0.728 nan 8.190 nan 0.000 0.424 42 R N 5.321 125.817 120.500 -0.006 0.000 2.744 42 R HA 0.643 4.982 4.340 -0.000 0.000 0.279 42 R C -1.263 175.062 176.300 0.042 0.000 0.977 42 R CA -0.873 55.228 56.100 0.003 0.000 0.906 42 R CB 2.395 32.697 30.300 0.002 0.000 1.197 42 R HN 0.622 nan 8.270 nan 0.000 0.463 43 L N 1.502 122.755 121.223 0.050 0.000 2.418 43 L HA 0.344 4.684 4.340 -0.000 0.000 0.265 43 L C -0.024 176.889 176.870 0.073 0.000 1.143 43 L CA -0.868 54.030 54.840 0.097 0.000 0.809 43 L CB 1.141 43.263 42.059 0.105 0.000 1.124 43 L HN 0.254 nan 8.230 nan 0.000 0.456 44 V N 2.195 122.154 119.914 0.075 0.000 2.408 44 V HA 0.151 4.271 4.120 -0.000 0.000 0.267 44 V C 0.939 177.060 176.094 0.045 0.000 1.047 44 V CA 0.209 62.530 62.300 0.036 0.000 0.937 44 V CB 0.936 32.754 31.823 -0.010 0.000 0.999 44 V HN 1.003 nan 8.190 nan 0.000 0.472 45 A N 4.385 127.230 122.820 0.042 0.000 2.030 45 A HA 0.219 4.539 4.320 -0.000 0.000 0.215 45 A C 0.828 178.439 177.584 0.044 0.000 1.164 45 A CA 0.569 52.633 52.037 0.046 0.000 0.697 45 A CB 0.199 19.221 19.000 0.038 0.000 0.827 45 A HN 0.746 nan 8.150 nan 0.000 0.457 46 E N -1.155 119.068 120.200 0.039 0.000 2.392 46 E HA 0.419 4.768 4.350 -0.000 0.000 0.279 46 E C -1.739 174.890 176.600 0.047 0.000 0.964 46 E CA -0.450 55.977 56.400 0.044 0.000 0.777 46 E CB 1.150 30.875 29.700 0.041 0.000 1.249 46 E HN 0.260 nan 8.360 nan 0.000 0.449 47 Q N 2.775 122.614 119.800 0.065 0.000 3.230 47 Q HA 0.287 4.627 4.340 -0.000 0.000 0.303 47 Q C -2.126 173.956 176.000 0.137 0.000 0.884 47 Q CA -1.339 54.521 55.803 0.094 0.000 0.859 47 Q CB 1.191 29.980 28.738 0.085 0.000 1.432 47 Q HN 0.407 nan 8.270 nan 0.000 0.403 53 V N 2.966 122.835 119.914 -0.074 0.000 2.638 53 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 53 V C -1.898 174.209 176.094 0.022 0.000 1.052 53 V CA -1.480 60.747 62.300 -0.122 0.000 0.885 53 V CB 1.925 33.643 31.823 -0.175 0.000 0.999 53 V HN 0.133 nan 8.190 nan 0.000 0.424 54 P HA -0.081 nan 4.420 nan 0.000 0.264 54 P C -0.637 176.755 177.300 0.154 0.000 1.156 54 P CA 0.324 63.480 63.100 0.094 0.000 0.756 54 P CB 0.090 31.823 31.700 0.056 0.000 0.764 55 F N 3.287 123.278 119.950 0.068 0.000 2.471 55 F HA 0.317 4.844 4.527 -0.001 0.000 0.353 55 F C 0.080 175.980 175.800 0.168 0.000 1.113 55 F CA -0.300 57.758 58.000 0.098 0.000 1.262 55 F CB 0.282 39.320 39.000 0.063 0.000 1.146 55 F HN 0.156 nan 8.300 nan 0.000 0.578 56 F N 6.463 126.061 119.950 -0.587 0.000 2.361 56 F HA 0.251 4.777 4.527 -0.000 0.000 0.364 56 F C -0.466 175.150 175.800 -0.307 0.000 1.117 56 F CA -1.392 56.405 58.000 -0.337 0.000 1.071 56 F CB 0.063 38.882 39.000 -0.302 0.000 1.188 56 F HN 0.363 nan 8.300 nan 0.000 0.464 57 D N 8.040 128.273 120.400 -0.279 0.000 2.336 57 D HA 0.260 4.899 4.640 -0.000 0.000 0.249 57 D C -0.309 175.669 176.300 -0.537 0.000 1.213 57 D CA 0.115 53.978 54.000 -0.228 0.000 0.870 57 D CB 0.181 40.983 40.800 0.003 0.000 1.076 57 D HN 0.624 nan 8.370 nan 0.000 0.483 58 I N 0.116 120.399 120.570 -0.479 0.000 3.145 58 I HA 0.791 4.961 4.170 -0.000 0.000 0.313 58 I C 0.652 176.683 176.117 -0.143 0.000 1.122 58 I CA -1.244 59.832 61.300 -0.372 0.000 0.987 58 I CB 1.676 39.405 38.000 -0.453 0.000 1.236 58 I HN 0.293 nan 8.210 nan 0.000 0.453 59 G N 0.642 109.397 108.800 -0.076 0.000 2.647 59 G HA2 0.114 4.074 3.960 -0.000 0.000 0.271 59 G HA3 0.114 4.074 3.960 -0.000 0.000 0.271 59 G C -0.709 174.209 174.900 0.030 0.000 1.300 59 G CA -0.163 44.935 45.100 -0.005 0.000 0.997 59 G HN 0.974 nan 8.290 nan 0.000 0.533 60 H N -1.731 117.325 119.070 -0.024 0.000 2.683 60 H HA 0.448 5.004 4.556 -0.000 0.000 0.339 60 H C -0.401 174.917 175.328 -0.017 0.000 1.081 60 H CA -0.180 55.859 56.048 -0.016 0.000 1.432 60 H CB 0.838 30.583 29.762 -0.027 0.000 1.462 60 H HN 0.166 nan 8.280 nan 0.000 0.557 61 V N 5.680 125.269 119.914 -0.542 0.000 2.656 61 V HA 0.123 4.242 4.120 -0.000 0.000 0.307 61 V C 0.041 175.870 176.094 -0.440 0.000 1.051 61 V CA -0.621 61.489 62.300 -0.315 0.000 0.893 61 V CB 1.985 33.729 31.823 -0.131 0.000 0.999 61 V HN 0.948 nan 8.190 nan 0.000 0.426 62 D N 2.170 122.458 120.400 -0.187 0.000 2.380 62 D HA 0.404 5.043 4.640 -0.000 0.000 0.212 62 D C 0.492 176.886 176.300 0.158 0.000 1.021 62 D CA 1.003 54.970 54.000 -0.055 0.000 0.884 62 D CB 1.600 42.289 40.800 -0.185 0.000 1.001 62 D HN 0.673 nan 8.370 nan 0.000 0.506 63 A N 0.169 123.105 122.820 0.193 0.000 2.602 63 A HA 0.697 5.017 4.320 -0.000 0.000 0.290 63 A C -1.641 176.029 177.584 0.143 0.000 1.114 63 A CA -0.568 51.593 52.037 0.206 0.000 0.683 63 A CB 1.370 20.549 19.000 0.299 0.000 1.281 63 A HN -0.000 nan 8.150 nan 0.000 0.416 64 I N 0.673 121.311 120.570 0.113 0.000 2.499 64 I HA 0.557 4.727 4.170 -0.000 0.000 0.288 64 I C 0.379 176.556 176.117 0.099 0.000 1.048 64 I CA -0.577 60.791 61.300 0.113 0.000 1.062 64 I CB 2.284 40.331 38.000 0.079 0.000 1.238 64 I HN 0.808 nan 8.210 nan 0.000 0.426 65 G N 3.920 112.816 108.800 0.161 0.000 2.416 65 G HA2 0.657 4.616 3.960 -0.000 0.000 0.329 65 G HA3 0.657 4.616 3.960 -0.000 0.000 0.329 65 G C -1.384 173.636 174.900 0.200 0.000 1.173 65 G CA -0.284 44.891 45.100 0.125 0.000 0.929 65 G HN 0.646 nan 8.290 nan 0.000 0.475 66 E N 0.248 120.457 120.200 0.015 0.000 2.308 66 E HA 0.492 4.842 4.350 -0.000 0.000 0.275 66 E C -1.282 175.407 176.600 0.148 0.000 0.890 66 E CA -0.667 55.748 56.400 0.025 0.000 0.754 66 E CB 1.872 31.446 29.700 -0.209 0.000 1.207 66 E HN 0.503 nan 8.360 nan 0.000 0.426 67 C N 4.478 123.884 119.300 0.177 0.000 2.417 67 C HA 0.559 5.018 4.460 -0.000 0.000 0.324 67 C C -0.820 174.060 174.990 -0.184 0.000 1.240 67 C CA -0.600 58.552 59.018 0.224 0.000 1.632 67 C CB 0.371 28.323 27.740 0.354 0.000 2.241 67 C HN 0.646 nan 8.230 nan 0.000 0.499 68 W N 1.972 123.052 121.300 -0.368 0.000 2.632 68 W HA 0.611 5.271 4.660 -0.000 0.000 0.328 68 W C -1.272 174.867 176.519 -0.633 0.000 1.044 68 W CA -0.432 56.728 57.345 -0.308 0.000 1.225 68 W CB 1.612 31.065 29.460 -0.012 0.000 1.396 68 W HN 0.522 nan 8.180 nan 0.000 0.499 69 F N 1.713 121.830 119.950 0.278 0.000 2.547 69 F HA 0.314 4.841 4.527 -0.000 0.000 0.316 69 F C 1.203 177.069 175.800 0.110 0.000 1.121 69 F CA -1.024 57.082 58.000 0.177 0.000 0.911 69 F CB 1.733 40.812 39.000 0.130 0.000 1.179 69 F HN 0.210 nan 8.300 nan 0.000 0.443 70 K N 0.547 121.071 120.400 0.207 0.000 2.032 70 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 70 K C -0.317 176.339 176.600 0.093 0.000 1.048 70 K CA 1.905 58.223 56.287 0.053 0.000 0.927 70 K CB -0.126 32.376 32.500 0.004 0.000 0.712 70 K HN 0.871 nan 8.250 nan 0.000 0.441 71 D N -2.779 117.706 120.400 0.141 0.000 2.713 71 D HA 0.073 4.712 4.640 -0.000 0.000 0.306 71 D C -0.105 176.265 176.300 0.118 0.000 1.299 71 D CA -0.638 53.423 54.000 0.102 0.000 0.823 71 D CB -0.009 40.832 40.800 0.068 0.000 1.353 71 D HN -0.329 nan 8.370 nan 0.000 0.447 72 D N -0.264 120.181 120.400 0.076 0.000 2.149 72 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 72 D C 1.980 178.349 176.300 0.116 0.000 0.990 72 D CA 2.164 56.214 54.000 0.082 0.000 0.839 72 D CB -0.476 40.352 40.800 0.047 0.000 0.948 72 D HN 0.507 nan 8.370 nan 0.000 0.460 73 A N 1.121 123.997 122.820 0.092 0.000 1.883 73 A HA -0.095 4.224 4.320 -0.000 0.000 0.217 73 A C 2.350 179.997 177.584 0.105 0.000 1.186 73 A CA 2.420 54.507 52.037 0.083 0.000 0.624 73 A CB -0.789 18.251 19.000 0.065 0.000 0.822 73 A HN 0.248 nan 8.150 nan 0.000 0.444 74 A N -1.740 121.162 122.820 0.138 0.000 1.902 74 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 74 A C 2.162 179.858 177.584 0.187 0.000 1.181 74 A CA 1.709 53.854 52.037 0.180 0.000 0.623 74 A CB -0.815 18.328 19.000 0.239 0.000 0.818 74 A HN 0.713 nan 8.150 nan 0.000 0.443 75 Y N 0.582 120.878 120.300 -0.005 0.000 2.224 75 Y HA -0.069 4.481 4.550 -0.000 0.000 0.289 75 Y C 2.637 178.525 175.900 -0.019 0.000 1.146 75 Y CA 1.047 59.025 58.100 -0.203 0.000 1.182 75 Y CB -0.450 37.789 38.460 -0.368 0.000 0.983 75 Y HN 0.316 nan 8.280 nan 0.000 0.524 76 A N -0.874 121.971 122.820 0.041 0.000 1.902 76 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 76 A C 2.241 179.803 177.584 -0.038 0.000 1.181 76 A CA 2.278 54.308 52.037 -0.012 0.000 0.623 76 A CB -1.309 17.716 19.000 0.042 0.000 0.818 76 A HN 0.476 nan 8.150 nan 0.000 0.443 77 T N -1.330 113.235 114.554 0.019 0.000 2.746 77 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 77 T C 1.052 175.766 174.700 0.024 0.000 1.039 77 T CA 1.304 63.420 62.100 0.026 0.000 1.142 77 T CB -0.445 68.461 68.868 0.063 0.000 0.866 77 T HN 0.516 nan 8.240 nan 0.000 0.444 81 S N 0.796 116.407 115.700 -0.148 0.000 2.499 81 S HA 0.339 4.808 4.470 -0.000 0.000 0.275 81 S C 0.465 174.986 174.600 -0.131 0.000 1.257 81 S CA 0.050 58.176 58.200 -0.123 0.000 1.050 81 S CB 0.457 63.585 63.200 -0.120 0.000 0.937 81 S HN 0.244 nan 8.310 nan 0.000 0.490 82 D N 4.571 124.921 120.400 -0.084 0.000 2.178 82 D HA -0.056 4.583 4.640 -0.000 0.000 0.202 82 D C 1.694 177.964 176.300 -0.048 0.000 0.974 82 D CA 1.110 55.072 54.000 -0.063 0.000 0.841 82 D CB -0.091 40.687 40.800 -0.038 0.000 0.953 82 D HN 0.653 nan 8.370 nan 0.000 0.478 83 I N 0.596 121.134 120.570 -0.053 0.000 2.226 83 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 83 I C 2.614 178.718 176.117 -0.022 0.000 1.100 83 I CA 0.701 61.978 61.300 -0.039 0.000 1.374 83 I CB -0.152 37.809 38.000 -0.065 0.000 1.057 83 I HN -0.074 nan 8.210 nan 0.000 0.413 84 R N 1.896 122.337 120.500 -0.099 0.000 2.081 84 R HA -0.176 4.163 4.340 -0.000 0.000 0.235 84 R C 2.104 178.355 176.300 -0.082 0.000 1.131 84 R CA 1.705 57.725 56.100 -0.134 0.000 0.960 84 R CB -0.240 29.765 30.300 -0.491 0.000 0.856 84 R HN 0.344 nan 8.270 nan 0.000 0.436 85 K N -0.111 120.198 120.400 -0.152 0.000 2.063 85 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 85 K C 2.128 178.779 176.600 0.084 0.000 1.048 85 K CA 1.609 57.838 56.287 -0.096 0.000 0.928 85 K CB -0.200 32.240 32.500 -0.099 0.000 0.713 85 K HN 0.212 nan 8.250 nan 0.000 0.442 86 A N 0.606 123.489 122.820 0.105 0.000 1.933 86 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 86 A C 1.903 179.654 177.584 0.277 0.000 1.175 86 A CA 1.234 53.365 52.037 0.158 0.000 0.628 86 A CB -0.805 18.262 19.000 0.111 0.000 0.814 86 A HN 0.590 nan 8.150 nan 0.000 0.444 87 W N -0.221 121.132 121.300 0.089 0.000 2.358 87 W HA -0.138 4.522 4.660 -0.000 0.000 0.303 87 W C 1.600 178.343 176.519 0.374 0.000 1.208 87 W CA 1.559 58.988 57.345 0.139 0.000 1.274 87 W CB -0.531 28.926 29.460 -0.005 0.000 1.138 87 W HN 0.282 nan 8.180 nan 0.000 0.515 88 F N 1.277 121.255 119.950 0.046 0.000 2.161 88 F HA -0.179 4.347 4.527 -0.001 0.000 0.300 88 F C 2.432 178.200 175.800 -0.054 0.000 1.089 88 F CA 2.072 60.012 58.000 -0.100 0.000 1.282 88 F CB -1.337 37.635 39.000 -0.046 0.000 1.010 88 F HN -0.036 nan 8.300 nan 0.000 0.485 89 E N -0.702 119.629 120.200 0.219 0.000 2.077 89 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 89 E C 2.370 179.053 176.600 0.140 0.000 0.989 89 E CA 1.648 58.130 56.400 0.137 0.000 0.800 89 E CB -0.672 29.117 29.700 0.148 0.000 0.746 89 E HN 0.492 nan 8.360 nan 0.000 0.452 90 H N -0.579 118.587 119.070 0.159 0.000 2.321 90 H HA -0.064 4.492 4.556 -0.000 0.000 0.300 90 H C 1.880 177.254 175.328 0.077 0.000 1.087 90 H CA 1.828 58.032 56.048 0.260 0.000 1.319 90 H CB -0.379 29.541 29.762 0.263 0.000 1.379 90 H HN 0.330 nan 8.280 nan 0.000 0.501 91 G N 0.558 109.236 108.800 -0.203 0.000 2.418 91 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 91 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 91 G C 1.954 176.583 174.900 -0.451 0.000 1.158 91 G CA 0.910 45.609 45.100 -0.669 0.000 0.771 91 G HN 0.307 nan 8.290 nan 0.000 0.545 92 K N -0.123 120.082 120.400 -0.325 0.000 2.002 92 K HA -0.022 4.298 4.320 -0.000 0.000 0.209 92 K C 2.760 179.204 176.600 -0.260 0.000 1.048 92 K CA 1.867 58.002 56.287 -0.252 0.000 0.930 92 K CB -0.521 31.884 32.500 -0.159 0.000 0.714 92 K HN 0.257 nan 8.250 nan 0.000 0.438 93 T N -0.558 113.803 114.554 -0.322 0.000 2.896 93 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 93 T C 1.121 175.389 174.700 -0.719 0.000 1.050 93 T CA 1.154 62.925 62.100 -0.548 0.000 1.140 93 T CB -0.134 68.291 68.868 -0.739 0.000 0.877 93 T HN 0.082 nan 8.240 nan 0.000 0.457 94 F N 0.262 120.040 119.950 -0.288 0.000 2.717 94 F HA 0.434 4.961 4.527 -0.000 0.000 0.297 94 F C 1.600 177.302 175.800 -0.164 0.000 1.113 94 F CA -0.418 57.422 58.000 -0.267 0.000 1.319 94 F CB 0.157 38.876 39.000 -0.467 0.000 1.097 94 F HN 0.115 nan 8.300 nan 0.000 0.595 95 I N -3.634 116.883 120.570 -0.089 0.000 4.225 95 I HA 0.567 4.737 4.170 -0.000 0.000 0.327 95 I C 1.182 177.358 176.117 0.098 0.000 1.422 95 I CA 0.279 61.623 61.300 0.074 0.000 1.150 95 I CB 0.474 38.359 38.000 -0.191 0.000 1.192 95 I HN 0.091 nan 8.210 nan 0.000 0.440 96 G N 2.357 111.127 108.800 -0.051 0.000 2.176 96 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.252 96 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.252 96 G C 0.128 174.973 174.900 -0.091 0.000 1.024 96 G CA 0.597 45.660 45.100 -0.062 0.000 0.755 96 G HN 0.764 nan 8.290 nan 0.000 0.507 97 Q N -0.431 119.249 119.800 -0.199 0.000 2.274 97 Q HA 0.512 4.852 4.340 -0.000 0.000 0.280 97 Q C 0.830 176.745 176.000 -0.142 0.000 1.047 97 Q CA 0.130 55.782 55.803 -0.251 0.000 0.907 97 Q CB 0.285 28.693 28.738 -0.550 0.000 1.171 97 Q HN 0.558 nan 8.270 nan 0.000 0.381 98 L N 2.539 123.763 121.223 0.000 0.000 2.756 98 L HA 0.500 4.840 4.340 -0.000 0.000 0.220 98 L C -0.142 176.801 176.870 0.122 0.000 1.797 98 L CA -0.942 53.910 54.840 0.021 0.000 2.814 98 L CB 0.352 42.410 42.059 -0.000 0.000 2.634 98 L HN 0.483 nan 8.230 nan 0.000 0.723 99 K N 1.552 121.992 120.400 0.067 0.000 2.164 99 K HA 0.463 4.783 4.320 -0.000 0.000 0.258 99 K C -2.484 174.015 176.600 -0.169 0.000 0.951 99 K CA -1.642 54.657 56.287 0.021 0.000 0.844 99 K CB 1.724 34.200 32.500 -0.041 0.000 1.099 99 K HN 0.137 nan 8.250 nan 0.000 0.435 100 P HA 0.357 nan 4.420 nan 0.000 0.283 100 P C -0.793 176.267 177.300 -0.400 0.000 1.271 100 P CA -0.578 62.113 63.100 -0.682 0.000 0.841 100 P CB 0.540 31.587 31.700 -1.089 0.000 1.122 101 F N 0.349 120.155 119.950 -0.240 0.000 2.412 101 F HA 0.365 4.892 4.527 -0.000 0.000 0.348 101 F C 1.672 177.381 175.800 -0.152 0.000 1.102 101 F CA -0.097 57.817 58.000 -0.143 0.000 1.196 101 F CB 0.823 39.758 39.000 -0.107 0.000 1.144 101 F HN 0.149 nan 8.300 nan 0.000 0.541 102 R N 1.828 122.366 120.500 0.063 0.000 2.346 102 R HA 0.479 4.819 4.340 -0.000 0.000 0.311 102 R C -0.608 175.693 176.300 0.003 0.000 0.983 102 R CA -0.403 55.696 56.100 -0.002 0.000 0.880 102 R CB 0.935 31.213 30.300 -0.037 0.000 1.100 102 R HN 0.827 nan 8.270 nan 0.000 0.453 103 T N 0.621 115.153 114.554 -0.037 0.000 2.940 103 T HA 0.824 5.174 4.350 -0.000 0.000 0.288 103 T C -0.558 174.109 174.700 -0.055 0.000 1.033 103 T CA -0.851 61.217 62.100 -0.055 0.000 1.033 103 T CB 1.958 70.771 68.868 -0.091 0.000 1.079 103 T HN 0.615 nan 8.240 nan 0.000 0.496 104 A N 2.303 125.094 122.820 -0.048 0.000 2.454 104 A HA 0.867 5.186 4.320 -0.000 0.000 0.302 104 A C -2.458 175.105 177.584 -0.034 0.000 1.079 104 A CA -1.571 50.444 52.037 -0.037 0.000 0.731 104 A CB 0.351 19.333 19.000 -0.030 0.000 1.299 104 A HN 0.876 nan 8.150 nan 0.000 0.413 105 P HA 0.272 nan 4.420 nan 0.000 0.274 105 P C 0.832 178.121 177.300 -0.018 0.000 1.231 105 P CA -0.135 62.956 63.100 -0.015 0.000 0.790 105 P CB 1.016 32.714 31.700 -0.003 0.000 0.951 106 V N -2.089 117.814 119.914 -0.017 0.000 3.406 106 V HA 0.294 4.413 4.120 -0.000 0.000 0.263 106 V C 0.852 176.938 176.094 -0.013 0.000 1.172 106 V CA 0.577 62.866 62.300 -0.019 0.000 1.140 106 V CB -1.089 30.721 31.823 -0.022 0.000 0.784 106 V HN 0.642 nan 8.190 nan 0.000 0.467 107 A N 0.870 123.685 122.820 -0.008 0.000 2.304 107 A HA 0.712 5.032 4.320 -0.000 0.000 0.301 107 A C 1.143 178.723 177.584 -0.005 0.000 1.132 107 A CA 0.241 52.274 52.037 -0.005 0.000 0.819 107 A CB -0.070 18.930 19.000 -0.001 0.000 1.094 107 A HN 1.468 nan 8.150 nan 0.000 0.492 108 G N 0.000 108.797 108.800 -0.005 0.000 5.446 108 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 108 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925