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 1pzj_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.105 62.100 0.007 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 P HA 0.315 nan 4.420 nan 0.000 0.269 2 P C 0.272 177.574 177.300 0.003 0.000 1.209 2 P CA -0.259 62.844 63.100 0.005 0.000 0.776 2 P CB 0.736 32.444 31.700 0.013 0.000 0.876 3 Q N 0.804 120.602 119.800 -0.002 0.000 2.398 3 Q HA 0.036 4.377 4.340 0.001 0.000 0.204 3 Q C 0.264 176.261 176.000 -0.005 0.000 0.932 3 Q CA 0.807 56.608 55.803 -0.003 0.000 0.916 3 Q CB -0.066 28.669 28.738 -0.005 0.000 1.024 3 Q HN 0.751 nan 8.270 nan 0.000 0.504 4 N N -2.075 116.621 118.700 -0.007 0.000 2.927 4 N HA 0.139 4.880 4.740 0.001 0.000 0.248 4 N C 0.007 175.508 175.510 -0.015 0.000 1.443 4 N CA -0.610 52.434 53.050 -0.012 0.000 0.870 4 N CB 0.210 38.689 38.487 -0.014 0.000 1.444 4 N HN -0.120 nan 8.380 nan 0.000 0.519 5 I N -0.427 120.129 120.570 -0.024 0.000 2.361 5 I HA -0.205 3.966 4.170 0.001 0.000 0.251 5 I C 1.023 177.117 176.117 -0.039 0.000 1.133 5 I CA 1.533 62.811 61.300 -0.036 0.000 1.413 5 I CB -0.084 37.886 38.000 -0.049 0.000 1.073 5 I HN 0.728 nan 8.210 nan 0.000 0.424 6 T N 0.503 115.037 114.554 -0.034 0.000 2.777 6 T HA -0.153 4.198 4.350 0.001 0.000 0.266 6 T C 1.423 176.108 174.700 -0.025 0.000 1.040 6 T CA 1.634 63.714 62.100 -0.035 0.000 1.141 6 T CB -0.274 68.575 68.868 -0.032 0.000 0.868 6 T HN 0.386 nan 8.240 nan 0.000 0.444 7 D N 0.945 121.334 120.400 -0.017 0.000 2.144 7 D HA 0.005 4.645 4.640 0.001 0.000 0.200 7 D C 2.036 178.337 176.300 0.001 0.000 0.978 7 D CA 0.417 54.410 54.000 -0.012 0.000 0.833 7 D CB -0.456 40.337 40.800 -0.012 0.000 0.961 7 D HN 0.252 nan 8.370 nan 0.000 0.470 8 L N 0.084 121.315 121.223 0.013 0.000 2.017 8 L HA -0.190 4.150 4.340 0.001 0.000 0.208 8 L C 2.438 179.373 176.870 0.107 0.000 1.073 8 L CA 1.325 56.201 54.840 0.060 0.000 0.745 8 L CB -0.267 41.816 42.059 0.039 0.000 0.894 8 L HN 0.095 nan 8.230 nan 0.000 0.432 9 c N -0.006 118.607 118.600 0.022 0.000 2.413 9 c HA -0.157 4.414 4.570 0.001 0.000 0.277 9 c C 2.972 177.091 174.090 0.048 0.000 1.265 9 c CA 0.874 57.200 56.329 -0.005 0.000 1.752 9 c CB -1.109 41.353 42.510 -0.081 0.000 1.998 9 c HN 0.691 nan 8.230 nan 0.000 0.489 10 A N -0.465 122.362 122.820 0.012 0.000 2.216 10 A HA -0.096 4.225 4.320 0.001 0.000 0.214 10 A C 1.888 179.438 177.584 -0.056 0.000 1.160 10 A CA 1.136 53.163 52.037 -0.017 0.000 0.725 10 A CB -0.537 18.447 19.000 -0.027 0.000 0.784 10 A HN 0.797 nan 8.150 nan 0.000 0.472 11 E N -1.664 118.500 120.200 -0.061 0.000 2.482 11 E HA -0.004 4.346 4.350 0.001 0.000 0.196 11 E C -0.776 175.523 176.600 -0.502 0.000 1.047 11 E CA 0.238 56.475 56.400 -0.272 0.000 0.869 11 E CB 0.035 29.529 29.700 -0.343 0.000 0.836 11 E HN 0.767 nan 8.360 nan 0.000 0.520 12 Y N -0.499 119.721 120.300 -0.133 0.000 2.468 12 Y HA 0.285 4.835 4.550 0.000 0.000 0.342 12 Y C 0.123 175.952 175.900 -0.118 0.000 1.021 12 Y CA -0.988 57.054 58.100 -0.097 0.000 1.079 12 Y CB 1.075 39.547 38.460 0.018 0.000 1.226 12 Y HN -0.092 nan 8.280 nan 0.000 0.460 13 H N 0.509 119.726 119.070 0.245 0.000 2.615 13 H HA 0.200 4.756 4.556 0.001 0.000 0.363 13 H C -0.114 175.366 175.328 0.253 0.000 1.148 13 H CA 0.113 56.272 56.048 0.185 0.000 1.401 13 H CB 0.292 30.136 29.762 0.137 0.000 1.461 13 H HN 0.708 nan 8.280 nan 0.000 0.588 14 N N -0.689 118.198 118.700 0.312 0.000 2.747 14 N HA -0.189 4.551 4.740 0.001 0.000 0.249 14 N C -0.979 174.652 175.510 0.202 0.000 1.107 14 N CA 0.783 53.985 53.050 0.252 0.000 0.707 14 N CB -0.866 37.808 38.487 0.311 0.000 1.054 14 N HN 0.724 nan 8.380 nan 0.000 0.555 15 T N -2.403 112.200 114.554 0.081 0.000 2.930 15 T HA 0.681 5.031 4.350 0.001 0.000 0.290 15 T C -0.572 174.089 174.700 -0.066 0.000 1.052 15 T CA -0.856 61.199 62.100 -0.075 0.000 1.017 15 T CB 2.792 71.539 68.868 -0.202 0.000 1.137 15 T HN 0.285 nan 8.240 nan 0.000 0.511 16 Q N 0.550 120.292 119.800 -0.098 0.000 2.482 16 Q HA 0.575 4.915 4.340 0.001 0.000 0.286 16 Q C -1.679 174.268 176.000 -0.088 0.000 1.007 16 Q CA -1.229 54.517 55.803 -0.095 0.000 0.801 16 Q CB 1.595 30.261 28.738 -0.121 0.000 1.455 16 Q HN 0.568 nan 8.270 nan 0.000 0.398 17 I N 2.348 122.852 120.570 -0.110 0.000 2.353 17 I HA 0.308 4.479 4.170 0.001 0.000 0.293 17 I C -0.163 175.866 176.117 -0.148 0.000 0.992 17 I CA -0.330 60.918 61.300 -0.087 0.000 1.268 17 I CB 0.883 38.837 38.000 -0.077 0.000 1.387 17 I HN 0.641 nan 8.210 nan 0.000 0.478 18 H N 4.481 123.521 119.070 -0.050 0.000 2.459 18 H HA 0.327 4.883 4.556 0.001 0.000 0.332 18 H C -0.458 174.802 175.328 -0.114 0.000 1.094 18 H CA -0.385 55.641 56.048 -0.037 0.000 1.224 18 H CB 1.750 31.523 29.762 0.019 0.000 1.449 18 H HN 0.401 nan 8.280 nan 0.000 0.484 19 T N 5.472 120.025 114.554 -0.001 0.000 2.770 19 T HA 0.140 4.490 4.350 0.001 0.000 0.297 19 T C 1.106 175.757 174.700 -0.081 0.000 0.997 19 T CA -0.570 61.499 62.100 -0.052 0.000 0.949 19 T CB 0.777 69.621 68.868 -0.040 0.000 0.941 19 T HN 0.289 nan 8.240 nan 0.000 0.457 20 L N 2.022 123.151 121.223 -0.158 0.000 2.362 20 L HA 0.297 4.637 4.340 0.001 0.000 0.204 20 L C 1.069 177.877 176.870 -0.103 0.000 1.060 20 L CA 0.551 55.251 54.840 -0.233 0.000 0.827 20 L CB -1.047 40.645 42.059 -0.612 0.000 1.027 20 L HN 0.641 nan 8.230 nan 0.000 0.474 21 N N 2.285 120.945 118.700 -0.066 0.000 2.699 21 N HA -0.219 4.521 4.740 0.001 0.000 0.256 21 N C -0.369 175.163 175.510 0.037 0.000 0.993 21 N CA 1.046 54.092 53.050 -0.007 0.000 0.759 21 N CB -0.781 37.703 38.487 -0.005 0.000 0.906 21 N HN 0.459 nan 8.380 nan 0.000 0.541 22 D N -0.542 119.910 120.400 0.086 0.000 2.623 22 D HA 0.223 4.863 4.640 0.001 0.000 0.241 22 D C -0.707 175.776 176.300 0.306 0.000 1.241 22 D CA -0.681 53.429 54.000 0.184 0.000 0.788 22 D CB 1.108 42.045 40.800 0.228 0.000 1.413 22 D HN 0.207 nan 8.370 nan 0.000 0.429 23 K N 1.263 121.813 120.400 0.251 0.000 2.219 23 K HA 0.434 4.754 4.320 0.001 0.000 0.258 23 K C 0.147 176.891 176.600 0.241 0.000 1.008 23 K CA -0.532 55.882 56.287 0.212 0.000 0.928 23 K CB 0.767 33.322 32.500 0.092 0.000 0.983 23 K HN 0.375 nan 8.250 nan 0.000 0.484 24 I N 2.592 123.207 120.570 0.075 0.000 2.618 24 I HA -0.065 4.105 4.170 0.001 0.000 0.284 24 I C 0.897 177.068 176.117 0.090 0.000 1.146 24 I CA -0.137 61.050 61.300 -0.188 0.000 1.425 24 I CB 0.224 38.199 38.000 -0.041 0.000 1.383 24 I HN 0.693 nan 8.210 nan 0.000 0.562 25 F N 5.339 125.220 119.950 -0.116 0.000 2.219 25 F HA -0.016 4.511 4.527 0.001 0.000 0.294 25 F C 1.281 177.146 175.800 0.110 0.000 1.086 25 F CA 0.626 58.653 58.000 0.045 0.000 1.330 25 F CB 0.317 39.329 39.000 0.020 0.000 1.047 25 F HN 0.532 nan 8.300 nan 0.000 0.495 26 S N -1.461 114.244 115.700 0.008 0.000 2.564 26 S HA 0.426 4.896 4.470 0.001 0.000 0.274 26 S C -1.621 172.802 174.600 -0.296 0.000 1.124 26 S CA -0.590 57.482 58.200 -0.213 0.000 0.869 26 S CB 1.690 64.838 63.200 -0.085 0.000 1.105 26 S HN 0.217 nan 8.310 nan 0.000 0.472 27 Y N 1.190 121.094 120.300 -0.661 0.000 2.346 27 Y HA 0.629 5.179 4.550 0.001 0.000 0.332 27 Y C -0.969 174.732 175.900 -0.331 0.000 0.985 27 Y CA -0.113 57.680 58.100 -0.511 0.000 1.112 27 Y CB 2.021 40.050 38.460 -0.718 0.000 1.170 27 Y HN 0.885 nan 8.280 nan 0.000 0.447 28 T N 6.485 120.548 114.554 -0.819 0.000 2.841 28 T HA 0.439 4.789 4.350 0.001 0.000 0.283 28 T C -1.362 172.930 174.700 -0.680 0.000 1.000 28 T CA -0.829 60.938 62.100 -0.555 0.000 0.977 28 T CB 1.524 70.210 68.868 -0.304 0.000 0.979 28 T HN 0.725 nan 8.240 nan 0.000 0.446 29 E N 0.993 120.972 120.200 -0.369 0.000 2.356 29 E HA 0.651 5.002 4.350 0.001 0.000 0.275 29 E C -1.539 175.004 176.600 -0.095 0.000 0.904 29 E CA -0.801 55.467 56.400 -0.219 0.000 0.757 29 E CB 2.067 31.718 29.700 -0.083 0.000 1.232 29 E HN 0.472 nan 8.360 nan 0.000 0.442 30 S N 2.549 118.211 115.700 -0.065 0.000 2.538 30 S HA 0.404 4.874 4.470 0.001 0.000 0.288 30 S C -0.152 174.436 174.600 -0.019 0.000 1.108 30 S CA -0.762 57.414 58.200 -0.040 0.000 0.971 30 S CB 1.047 64.220 63.200 -0.045 0.000 1.041 30 S HN 0.611 nan 8.310 nan 0.000 0.483 31 L N 2.776 123.992 121.223 -0.012 0.000 2.808 31 L HA 0.734 5.074 4.340 0.001 0.000 0.246 31 L C 0.754 177.621 176.870 -0.006 0.000 1.153 31 L CA -0.214 54.623 54.840 -0.005 0.000 0.956 31 L CB -0.479 41.580 42.059 -0.000 0.000 1.270 31 L HN 0.571 nan 8.230 nan 0.000 0.528 32 A N 0.942 123.755 122.820 -0.010 0.000 2.498 32 A HA 0.549 4.869 4.320 0.001 0.000 0.239 32 A C 0.981 178.561 177.584 -0.007 0.000 1.068 32 A CA 0.241 52.273 52.037 -0.009 0.000 0.766 32 A CB -0.367 18.626 19.000 -0.012 0.000 1.003 32 A HN 0.444 nan 8.150 nan 0.000 0.497 33 G N 0.668 109.465 108.800 -0.005 0.000 2.340 33 G HA2 0.385 4.345 3.960 0.001 0.000 0.245 33 G HA3 0.385 4.345 3.960 0.001 0.000 0.245 33 G C 0.517 175.416 174.900 -0.002 0.000 1.294 33 G CA 0.250 45.348 45.100 -0.003 0.000 0.896 33 G HN 1.006 nan 8.290 nan 0.000 0.522 34 K N 0.254 120.654 120.400 -0.000 0.000 3.547 34 K HA -0.156 4.164 4.320 0.001 0.000 0.309 34 K C 0.628 177.229 176.600 0.001 0.000 1.324 34 K CA 1.148 57.436 56.287 0.002 0.000 0.988 34 K CB -0.597 31.904 32.500 0.001 0.000 1.261 34 K HN 0.464 nan 8.250 nan 0.000 0.444 35 R N 1.044 121.542 120.500 -0.003 0.000 2.734 35 R HA 0.109 4.449 4.340 0.001 0.000 0.395 35 R C -1.016 175.278 176.300 -0.009 0.000 1.096 35 R CA -0.184 55.912 56.100 -0.006 0.000 1.071 35 R CB 0.559 30.852 30.300 -0.012 0.000 1.348 35 R HN 0.181 nan 8.270 nan 0.000 0.600 36 E N 2.515 122.712 120.200 -0.004 0.000 1.814 36 E HA 0.179 4.529 4.350 0.001 0.000 0.264 36 E C 0.566 177.164 176.600 -0.004 0.000 1.179 36 E CA 0.176 56.573 56.400 -0.005 0.000 0.972 36 E CB 0.320 30.020 29.700 -0.001 0.000 1.077 36 E HN 0.290 nan 8.360 nan 0.000 0.417 37 M N -0.599 118.993 119.600 -0.014 0.000 2.721 37 M HA 0.852 5.332 4.480 0.001 0.000 0.271 37 M C -1.549 174.722 176.300 -0.048 0.000 1.259 37 M CA -1.264 54.027 55.300 -0.015 0.000 0.835 37 M CB 1.801 34.396 32.600 -0.009 0.000 1.689 37 M HN 0.157 nan 8.290 nan 0.000 0.470 38 A N 1.384 124.171 122.820 -0.054 0.000 2.380 38 A HA 0.947 5.267 4.320 0.001 0.000 0.315 38 A C -1.260 176.246 177.584 -0.131 0.000 1.101 38 A CA -0.826 51.115 52.037 -0.160 0.000 0.771 38 A CB 1.402 20.329 19.000 -0.121 0.000 1.287 38 A HN 0.824 nan 8.150 nan 0.000 0.436 39 I N 2.149 122.578 120.570 -0.234 0.000 2.533 39 I HA 0.468 4.638 4.170 0.001 0.000 0.290 39 I C -0.606 175.404 176.117 -0.177 0.000 1.056 39 I CA -0.454 60.765 61.300 -0.136 0.000 1.057 39 I CB 1.911 39.839 38.000 -0.120 0.000 1.240 39 I HN 0.717 nan 8.210 nan 0.000 0.423 40 I N 2.264 122.817 120.570 -0.028 0.000 2.740 40 I HA 0.845 5.015 4.170 0.001 0.000 0.303 40 I C -0.253 175.884 176.117 0.032 0.000 1.044 40 I CA -0.370 60.915 61.300 -0.024 0.000 1.064 40 I CB 2.353 40.371 38.000 0.029 0.000 1.249 40 I HN 0.594 nan 8.210 nan 0.000 0.433 41 T N 0.592 115.125 114.554 -0.035 0.000 2.916 41 T HA 0.707 5.057 4.350 0.001 0.000 0.292 41 T C -0.861 173.776 174.700 -0.106 0.000 1.064 41 T CA -0.518 61.606 62.100 0.040 0.000 1.011 41 T CB 1.722 70.641 68.868 0.086 0.000 1.152 41 T HN 0.465 nan 8.240 nan 0.000 0.510 42 F N 0.365 120.431 119.950 0.194 0.000 2.594 42 F HA 0.646 5.174 4.527 0.000 0.000 0.335 42 F C 1.577 177.379 175.800 0.004 0.000 1.058 42 F CA -1.374 56.737 58.000 0.186 0.000 0.981 42 F CB 1.741 40.848 39.000 0.177 0.000 1.289 42 F HN 0.620 nan 8.300 nan 0.000 0.490 43 K N 1.363 121.848 120.400 0.141 0.000 2.152 43 K HA -0.187 4.133 4.320 0.001 0.000 0.206 43 K C 1.452 177.965 176.600 -0.146 0.000 1.048 43 K CA 1.798 57.952 56.287 -0.222 0.000 0.933 43 K CB -0.384 32.082 32.500 -0.057 0.000 0.721 43 K HN 0.613 nan 8.250 nan 0.000 0.447 44 N N -0.583 118.128 118.700 0.019 0.000 2.571 44 N HA -0.019 4.722 4.740 0.001 0.000 0.189 44 N C 1.118 176.620 175.510 -0.014 0.000 1.154 44 N CA 1.237 54.292 53.050 0.009 0.000 0.907 44 N CB -0.089 38.428 38.487 0.050 0.000 0.977 44 N HN 0.337 nan 8.380 nan 0.000 0.449 45 G N -1.193 107.588 108.800 -0.031 0.000 2.241 45 G HA2 -0.227 3.733 3.960 0.001 0.000 0.244 45 G HA3 -0.227 3.733 3.960 0.001 0.000 0.244 45 G C 0.275 175.148 174.900 -0.045 0.000 0.998 45 G CA 0.262 45.330 45.100 -0.054 0.000 0.621 45 G HN 0.856 nan 8.290 nan 0.000 0.519 46 A N 0.560 123.385 122.820 0.008 0.000 2.546 46 A HA 0.571 4.891 4.320 0.001 0.000 0.243 46 A C 0.603 178.060 177.584 -0.211 0.000 1.063 46 A CA 1.672 53.630 52.037 -0.133 0.000 0.757 46 A CB 0.204 19.213 19.000 0.016 0.000 0.991 46 A HN 0.879 nan 8.150 nan 0.000 0.503 47 T N 2.345 116.526 114.554 -0.622 0.000 2.863 47 T HA 0.690 5.041 4.350 0.001 0.000 0.285 47 T C -0.974 173.192 174.700 -0.889 0.000 1.009 47 T CA 0.042 61.850 62.100 -0.487 0.000 0.989 47 T CB 0.619 69.321 68.868 -0.277 0.000 1.004 47 T HN 0.394 nan 8.240 nan 0.000 0.455 48 F N 1.422 121.388 119.950 0.026 0.000 2.601 48 F HA 0.527 5.054 4.527 0.001 0.000 0.309 48 F C -0.025 175.800 175.800 0.042 0.000 1.089 48 F CA -1.127 56.902 58.000 0.048 0.000 0.940 48 F CB 2.082 41.136 39.000 0.091 0.000 1.273 48 F HN 0.490 nan 8.300 nan 0.000 0.450 49 Q N 0.342 120.287 119.800 0.242 0.000 2.351 49 Q HA 0.832 5.173 4.340 0.001 0.000 0.273 49 Q C -1.840 174.265 176.000 0.174 0.000 1.077 49 Q CA -1.160 54.734 55.803 0.151 0.000 0.843 49 Q CB 2.536 31.335 28.738 0.103 0.000 1.367 49 Q HN 0.433 nan 8.270 nan 0.000 0.449 50 V N 2.186 122.171 119.914 0.119 0.000 2.348 50 V HA 0.166 4.286 4.120 0.001 0.000 0.270 50 V C 0.016 176.167 176.094 0.095 0.000 1.037 50 V CA -0.488 61.884 62.300 0.119 0.000 0.872 50 V CB 0.719 32.595 31.823 0.089 0.000 1.002 50 V HN 0.768 nan 8.190 nan 0.000 0.464 51 E N 2.666 122.944 120.200 0.129 0.000 2.418 51 E HA 0.158 4.508 4.350 0.001 0.000 0.261 51 E C -0.293 176.352 176.600 0.076 0.000 1.070 51 E CA -0.379 56.091 56.400 0.117 0.000 0.931 51 E CB 1.077 30.884 29.700 0.178 0.000 0.954 51 E HN 0.476 nan 8.360 nan 0.000 0.439 52 V N 4.339 124.293 119.914 0.066 0.000 2.694 52 V HA -0.016 4.105 4.120 0.001 0.000 0.306 52 V C -1.975 174.166 176.094 0.078 0.000 1.054 52 V CA -1.006 61.321 62.300 0.045 0.000 1.161 52 V CB 0.027 31.872 31.823 0.036 0.000 0.916 52 V HN 0.617 nan 8.190 nan 0.000 0.490 53 P HA 0.319 nan 4.420 nan 0.000 0.264 53 P C 0.183 177.581 177.300 0.164 0.000 1.193 53 P CA 0.576 63.689 63.100 0.021 0.000 0.763 53 P CB 0.590 32.259 31.700 -0.052 0.000 0.810 54 G N 0.365 109.381 108.800 0.359 0.000 2.788 54 G HA2 0.373 4.333 3.960 0.001 0.000 0.293 54 G HA3 0.373 4.333 3.960 0.001 0.000 0.293 54 G C 0.744 175.683 174.900 0.065 0.000 1.392 54 G CA -0.170 45.010 45.100 0.133 0.000 0.810 54 G HN 0.333 nan 8.290 nan 0.000 0.508 55 S N -0.568 115.123 115.700 -0.014 0.000 2.474 55 S HA -0.163 4.307 4.470 0.001 0.000 0.235 55 S C 1.903 176.456 174.600 -0.079 0.000 0.997 55 S CA 1.813 59.995 58.200 -0.029 0.000 0.949 55 S CB -0.157 63.025 63.200 -0.030 0.000 0.766 55 S HN 0.704 nan 8.310 nan 0.000 0.517 56 Q N 1.153 120.840 119.800 -0.188 0.000 2.311 56 Q HA -0.016 4.325 4.340 0.001 0.000 0.203 56 Q C -0.223 175.603 176.000 -0.289 0.000 0.954 56 Q CA 0.800 56.438 55.803 -0.275 0.000 0.885 56 Q CB -0.845 27.646 28.738 -0.412 0.000 0.963 56 Q HN 0.756 nan 8.270 nan 0.000 0.471 57 H N 1.504 120.528 119.070 -0.077 0.000 2.562 57 H HA 0.395 4.951 4.556 0.001 0.000 0.352 57 H C 0.387 175.703 175.328 -0.021 0.000 1.125 57 H CA -0.423 55.591 56.048 -0.055 0.000 1.379 57 H CB 0.987 30.722 29.762 -0.046 0.000 1.464 57 H HN 0.296 nan 8.280 nan 0.000 0.563 58 I N -1.160 119.490 120.570 0.134 0.000 2.783 58 I HA 0.243 4.414 4.170 0.001 0.000 0.312 58 I C 0.335 176.499 176.117 0.078 0.000 0.988 58 I CA -0.864 60.487 61.300 0.086 0.000 1.182 58 I CB 1.372 39.417 38.000 0.074 0.000 1.368 58 I HN 0.439 nan 8.210 nan 0.000 0.511 59 D N 1.824 122.256 120.400 0.053 0.000 2.133 59 D HA -0.191 4.449 4.640 0.001 0.000 0.195 59 D C 2.291 178.612 176.300 0.036 0.000 0.997 59 D CA 2.192 56.215 54.000 0.039 0.000 0.840 59 D CB -0.163 40.654 40.800 0.030 0.000 0.947 59 D HN 0.793 nan 8.370 nan 0.000 0.452 60 S N -0.034 115.692 115.700 0.045 0.000 2.469 60 S HA -0.162 4.309 4.470 0.001 0.000 0.238 60 S C 1.704 176.330 174.600 0.045 0.000 0.998 60 S CA 0.702 58.929 58.200 0.044 0.000 0.957 60 S CB -0.314 62.918 63.200 0.052 0.000 0.764 60 S HN 0.339 nan 8.310 nan 0.000 0.514 61 Q N 0.764 120.595 119.800 0.051 0.000 2.389 61 Q HA 0.128 4.468 4.340 0.001 0.000 0.204 61 Q C 1.932 177.918 176.000 -0.023 0.000 0.944 61 Q CA 0.527 56.352 55.803 0.036 0.000 0.908 61 Q CB -0.086 28.698 28.738 0.077 0.000 1.002 61 Q HN 0.613 nan 8.270 nan 0.000 0.493 62 K N 1.142 121.528 120.400 -0.023 0.000 2.032 62 K HA -0.150 4.170 4.320 0.001 0.000 0.209 62 K C 1.890 178.471 176.600 -0.033 0.000 1.048 62 K CA 1.216 57.475 56.287 -0.047 0.000 0.927 62 K CB 0.004 32.489 32.500 -0.024 0.000 0.712 62 K HN 0.053 nan 8.250 nan 0.000 0.441 63 K N 0.283 120.677 120.400 -0.010 0.000 2.148 63 K HA -0.062 4.258 4.320 0.001 0.000 0.204 63 K C 2.139 178.739 176.600 -0.001 0.000 1.050 63 K CA 1.033 57.318 56.287 -0.003 0.000 0.942 63 K CB -0.031 32.472 32.500 0.005 0.000 0.724 63 K HN 0.139 nan 8.250 nan 0.000 0.446 64 A N 1.271 124.093 122.820 0.003 0.000 1.968 64 A HA -0.081 4.240 4.320 0.001 0.000 0.217 64 A C 2.041 179.629 177.584 0.007 0.000 1.169 64 A CA 0.959 53.004 52.037 0.012 0.000 0.638 64 A CB -0.410 18.607 19.000 0.028 0.000 0.812 64 A HN 0.137 nan 8.150 nan 0.000 0.446 65 I N -0.181 120.376 120.570 -0.022 0.000 2.179 65 I HA -0.222 3.949 4.170 0.001 0.000 0.242 65 I C 2.388 178.500 176.117 -0.008 0.000 1.088 65 I CA 1.246 62.526 61.300 -0.034 0.000 1.357 65 I CB -0.291 37.634 38.000 -0.125 0.000 1.051 65 I HN 0.260 nan 8.210 nan 0.000 0.409 66 E N 0.547 120.741 120.200 -0.011 0.000 2.077 66 E HA -0.243 4.107 4.350 0.001 0.000 0.193 66 E C 2.143 178.753 176.600 0.017 0.000 0.989 66 E CA 1.004 57.407 56.400 0.005 0.000 0.800 66 E CB -0.447 29.253 29.700 0.000 0.000 0.746 66 E HN 0.443 nan 8.360 nan 0.000 0.452 67 R N 0.210 120.719 120.500 0.014 0.000 2.096 67 R HA -0.126 4.215 4.340 0.001 0.000 0.235 67 R C 2.289 178.605 176.300 0.027 0.000 1.127 67 R CA 1.543 57.653 56.100 0.017 0.000 0.968 67 R CB -0.174 30.135 30.300 0.015 0.000 0.861 67 R HN 0.070 nan 8.270 nan 0.000 0.440 68 M N 1.193 120.813 119.600 0.034 0.000 2.117 68 M HA -0.115 4.365 4.480 0.001 0.000 0.262 68 M C 1.611 177.953 176.300 0.071 0.000 1.065 68 M CA 1.823 57.152 55.300 0.049 0.000 1.114 68 M CB 0.024 32.657 32.600 0.055 0.000 1.361 68 M HN 0.006 nan 8.290 nan 0.000 0.408 69 K N -0.176 120.270 120.400 0.076 0.000 2.097 69 K HA -0.144 4.176 4.320 0.001 0.000 0.205 69 K C 1.595 178.252 176.600 0.095 0.000 1.050 69 K CA 1.453 57.812 56.287 0.121 0.000 0.938 69 K CB -0.358 32.208 32.500 0.109 0.000 0.718 69 K HN 0.378 nan 8.250 nan 0.000 0.442 70 D N 0.289 120.717 120.400 0.047 0.000 2.104 70 D HA -0.132 4.509 4.640 0.001 0.000 0.194 70 D C 1.878 178.174 176.300 -0.006 0.000 0.994 70 D CA 1.398 55.404 54.000 0.010 0.000 0.830 70 D CB -0.476 40.328 40.800 0.006 0.000 0.959 70 D HN 0.118 nan 8.370 nan 0.000 0.452 71 T N 1.259 115.822 114.554 0.015 0.000 2.746 71 T HA -0.058 4.293 4.350 0.001 0.000 0.267 71 T C 2.220 176.929 174.700 0.016 0.000 1.039 71 T CA 0.558 62.665 62.100 0.013 0.000 1.142 71 T CB -0.266 68.617 68.868 0.025 0.000 0.866 71 T HN 0.120 nan 8.240 nan 0.000 0.444 72 L N 0.542 121.798 121.223 0.055 0.000 2.046 72 L HA -0.080 4.261 4.340 0.001 0.000 0.208 72 L C 2.840 179.673 176.870 -0.062 0.000 1.077 72 L CA 1.377 56.274 54.840 0.095 0.000 0.747 72 L CB -0.560 41.645 42.059 0.244 0.000 0.896 72 L HN 0.183 nan 8.230 nan 0.000 0.432 73 R N 0.800 121.132 120.500 -0.279 0.000 2.073 73 R HA -0.184 4.156 4.340 0.001 0.000 0.234 73 R C 2.374 178.520 176.300 -0.256 0.000 1.134 73 R CA 1.651 57.363 56.100 -0.646 0.000 0.952 73 R CB -0.265 29.703 30.300 -0.554 0.000 0.850 73 R HN 0.321 nan 8.270 nan 0.000 0.433 74 I N 0.530 121.019 120.570 -0.136 0.000 2.439 74 I HA -0.155 4.015 4.170 0.001 0.000 0.251 74 I C 2.140 178.222 176.117 -0.057 0.000 1.139 74 I CA 1.251 62.502 61.300 -0.082 0.000 1.438 74 I CB -0.158 37.808 38.000 -0.056 0.000 1.085 74 I HN 0.350 nan 8.210 nan 0.000 0.427 75 A N 0.412 123.215 122.820 -0.029 0.000 1.883 75 A HA -0.326 3.994 4.320 0.001 0.000 0.217 75 A C 2.239 179.815 177.584 -0.013 0.000 1.186 75 A CA 1.976 54.011 52.037 -0.002 0.000 0.624 75 A CB -1.295 17.730 19.000 0.042 0.000 0.822 75 A HN 0.638 nan 8.150 nan 0.000 0.444 76 Y N 0.582 120.823 120.300 -0.099 0.000 2.097 76 Y HA -0.210 4.340 4.550 0.000 0.000 0.282 76 Y C 1.948 177.788 175.900 -0.100 0.000 1.152 76 Y CA 2.091 60.131 58.100 -0.101 0.000 1.136 76 Y CB -0.410 37.972 38.460 -0.130 0.000 0.975 76 Y HN 0.211 nan 8.280 nan 0.000 0.498 77 L N -0.422 120.667 121.223 -0.222 0.000 2.201 77 L HA -0.153 4.187 4.340 0.001 0.000 0.212 77 L C 2.228 178.958 176.870 -0.234 0.000 1.105 77 L CA 1.765 56.451 54.840 -0.256 0.000 0.775 77 L CB -0.757 41.246 42.059 -0.094 0.000 0.913 77 L HN 0.417 nan 8.230 nan 0.000 0.440 78 T N -4.666 109.785 114.554 -0.171 0.000 3.107 78 T HA 0.080 4.431 4.350 0.001 0.000 0.249 78 T C 0.638 175.262 174.700 -0.126 0.000 1.096 78 T CA -0.186 61.840 62.100 -0.123 0.000 1.012 78 T CB -0.011 68.812 68.868 -0.074 0.000 0.977 78 T HN 0.367 nan 8.240 nan 0.000 0.527 79 E N 0.358 120.450 120.200 -0.180 0.000 2.586 79 E HA -0.176 4.175 4.350 0.001 0.000 0.259 79 E C 0.237 176.807 176.600 -0.049 0.000 1.107 79 E CA 0.058 56.377 56.400 -0.135 0.000 0.754 79 E CB -2.095 27.532 29.700 -0.123 0.000 1.335 79 E HN 0.844 nan 8.360 nan 0.000 0.411 80 A N 1.486 124.287 122.820 -0.032 0.000 2.477 80 A HA 0.173 4.493 4.320 0.001 0.000 0.246 80 A C 0.482 178.093 177.584 0.045 0.000 1.078 80 A CA 0.141 52.181 52.037 0.005 0.000 0.770 80 A CB 0.477 19.480 19.000 0.006 0.000 1.011 80 A HN 0.229 nan 8.150 nan 0.000 0.494 81 K N 2.659 123.088 120.400 0.048 0.000 2.379 81 K HA 0.331 4.651 4.320 0.001 0.000 0.284 81 K C -0.768 175.882 176.600 0.083 0.000 1.044 81 K CA -0.224 56.109 56.287 0.076 0.000 0.974 81 K CB 0.308 32.839 32.500 0.051 0.000 0.962 81 K HN 0.436 nan 8.250 nan 0.000 0.474 82 V N 5.155 125.152 119.914 0.137 0.000 2.432 82 V HA 0.020 4.141 4.120 0.001 0.000 0.271 82 V C 1.341 177.451 176.094 0.026 0.000 1.046 82 V CA -0.163 62.203 62.300 0.109 0.000 0.945 82 V CB 1.146 33.109 31.823 0.233 0.000 0.992 82 V HN 0.962 nan 8.190 nan 0.000 0.471 83 E N 4.591 124.788 120.200 -0.004 0.000 2.011 83 E HA 0.038 4.388 4.350 0.001 0.000 0.191 83 E C 0.325 176.883 176.600 -0.069 0.000 0.980 83 E CA 0.824 57.207 56.400 -0.030 0.000 0.814 83 E CB 0.393 30.081 29.700 -0.021 0.000 0.775 83 E HN 0.647 nan 8.360 nan 0.000 0.454 84 K N -0.030 120.326 120.400 -0.074 0.000 2.443 84 K HA 0.508 4.829 4.320 0.001 0.000 0.251 84 K C -1.155 175.369 176.600 -0.127 0.000 0.972 84 K CA -0.595 55.633 56.287 -0.098 0.000 0.833 84 K CB 2.281 34.739 32.500 -0.070 0.000 1.317 84 K HN 0.036 nan 8.250 nan 0.000 0.441 85 L N 1.110 122.232 121.223 -0.169 0.000 2.365 85 L HA 0.483 4.823 4.340 0.001 0.000 0.273 85 L C -0.742 176.050 176.870 -0.129 0.000 1.000 85 L CA -1.064 53.652 54.840 -0.206 0.000 0.819 85 L CB 1.939 43.727 42.059 -0.451 0.000 1.284 85 L HN 0.673 nan 8.230 nan 0.000 0.418 86 c N 4.784 123.291 118.600 -0.155 0.000 2.307 86 c HA 0.780 5.350 4.570 0.001 0.000 0.340 86 c C 0.073 174.016 174.090 -0.245 0.000 1.275 86 c CA -0.399 55.817 56.329 -0.188 0.000 1.811 86 c CB 0.086 42.447 42.510 -0.248 0.000 2.372 86 c HN 0.617 nan 8.230 nan 0.000 0.531 87 V N 4.567 124.371 119.914 -0.184 0.000 2.962 87 V HA 0.682 4.802 4.120 0.001 0.000 0.313 87 V C -0.862 175.106 176.094 -0.210 0.000 1.099 87 V CA -0.893 61.339 62.300 -0.114 0.000 0.971 87 V CB 1.656 33.611 31.823 0.220 0.000 1.028 87 V HN 0.928 nan 8.190 nan 0.000 0.430 88 W N 3.580 124.891 121.300 0.018 0.000 2.311 88 W HA 0.330 4.990 4.660 0.000 0.000 0.310 88 W C 0.493 176.948 176.519 -0.107 0.000 1.274 88 W CA -0.049 57.284 57.345 -0.021 0.000 1.215 88 W CB 1.247 30.709 29.460 0.004 0.000 1.227 88 W HN 1.018 nan 8.180 nan 0.000 0.523 89 N N 1.245 119.934 118.700 -0.018 0.000 2.235 89 N HA -0.137 4.604 4.740 0.001 0.000 0.209 89 N C 0.349 175.845 175.510 -0.023 0.000 1.122 89 N CA -0.003 52.837 53.050 -0.349 0.000 0.845 89 N CB -0.511 37.720 38.487 -0.427 0.000 1.004 89 N HN 0.270 nan 8.380 nan 0.000 0.499 90 N N 0.263 119.020 118.700 0.094 0.000 2.276 90 N HA 0.037 4.777 4.740 0.001 0.000 0.212 90 N C -0.539 175.029 175.510 0.097 0.000 1.127 90 N CA 0.045 53.150 53.050 0.092 0.000 0.834 90 N CB 0.330 38.863 38.487 0.076 0.000 1.014 90 N HN -0.001 nan 8.380 nan 0.000 0.491 91 K N -0.206 120.284 120.400 0.150 0.000 2.443 91 K HA 0.479 4.799 4.320 0.001 0.000 0.251 91 K C -0.919 175.814 176.600 0.221 0.000 0.972 91 K CA -0.412 55.965 56.287 0.150 0.000 0.833 91 K CB 1.942 34.529 32.500 0.144 0.000 1.317 91 K HN -0.103 nan 8.250 nan 0.000 0.441 92 T N 2.748 117.383 114.554 0.136 0.000 2.879 92 T HA 0.416 4.766 4.350 0.001 0.000 0.290 92 T C -2.422 172.303 174.700 0.043 0.000 0.993 92 T CA -1.254 60.900 62.100 0.090 0.000 0.975 92 T CB 1.709 70.604 68.868 0.045 0.000 0.981 92 T HN 0.261 nan 8.240 nan 0.000 0.439 93 P HA 0.171 nan 4.420 nan 0.000 0.270 93 P C -0.173 177.214 177.300 0.144 0.000 1.227 93 P CA -0.387 62.699 63.100 -0.023 0.000 0.788 93 P CB 0.320 31.981 31.700 -0.065 0.000 0.926 94 H N -0.354 118.740 119.070 0.039 0.000 2.972 94 H HA 0.275 4.832 4.556 0.001 0.000 0.343 94 H C 0.353 175.850 175.328 0.282 0.000 1.054 94 H CA -0.133 56.028 56.048 0.189 0.000 1.412 94 H CB -0.249 29.668 29.762 0.258 0.000 1.385 94 H HN 0.381 nan 8.280 nan 0.000 0.600 95 A N 4.761 127.844 122.820 0.437 0.000 2.276 95 A HA 0.390 4.711 4.320 0.001 0.000 0.316 95 A C 0.306 178.146 177.584 0.427 0.000 1.229 95 A CA -0.717 51.571 52.037 0.418 0.000 0.851 95 A CB 0.083 19.334 19.000 0.419 0.000 1.165 95 A HN 0.694 nan 8.150 nan 0.000 0.513 96 I N 2.572 123.328 120.570 0.310 0.000 2.533 96 I HA 0.135 4.306 4.170 0.001 0.000 0.284 96 I C 1.336 177.527 176.117 0.124 0.000 1.109 96 I CA 0.173 61.560 61.300 0.145 0.000 1.412 96 I CB 1.363 39.423 38.000 0.100 0.000 1.396 96 I HN 0.800 nan 8.210 nan 0.000 0.543 97 A N 5.506 128.191 122.820 -0.224 0.000 1.993 97 A HA 0.690 5.010 4.320 0.001 0.000 0.207 97 A C 0.849 178.287 177.584 -0.243 0.000 1.224 97 A CA 0.780 52.530 52.037 -0.478 0.000 0.749 97 A CB 0.256 18.441 19.000 -1.358 0.000 0.884 97 A HN 0.754 nan 8.150 nan 0.000 0.467 98 A N -1.134 121.560 122.820 -0.210 0.000 2.612 98 A HA 0.685 5.005 4.320 0.001 0.000 0.293 98 A C -1.312 176.210 177.584 -0.103 0.000 1.075 98 A CA -0.261 51.699 52.037 -0.129 0.000 0.680 98 A CB 0.727 19.644 19.000 -0.138 0.000 1.279 98 A HN 0.681 nan 8.150 nan 0.000 0.411 99 I N 0.960 121.492 120.570 -0.063 0.000 2.647 99 I HA 0.693 4.863 4.170 0.001 0.000 0.295 99 I C -0.326 175.770 176.117 -0.034 0.000 1.078 99 I CA -0.334 60.937 61.300 -0.049 0.000 1.048 99 I CB 2.280 40.271 38.000 -0.015 0.000 1.239 99 I HN 0.882 nan 8.210 nan 0.000 0.421 100 S N 7.149 122.829 115.700 -0.034 0.000 2.513 100 S HA 0.738 5.208 4.470 0.001 0.000 0.299 100 S C -0.842 173.754 174.600 -0.007 0.000 1.087 100 S CA -0.887 57.301 58.200 -0.021 0.000 1.012 100 S CB 1.884 65.068 63.200 -0.028 0.000 1.044 100 S HN 0.613 nan 8.310 nan 0.000 0.485 101 M N 2.329 121.930 119.600 0.001 0.000 2.321 101 M HA 0.761 5.242 4.480 0.001 0.000 0.315 101 M C -0.585 175.718 176.300 0.005 0.000 1.052 101 M CA -0.502 54.804 55.300 0.011 0.000 0.936 101 M CB 2.216 34.826 32.600 0.018 0.000 1.639 101 M HN 1.019 nan 8.290 nan 0.000 0.433 102 A N 2.218 125.042 122.820 0.007 0.000 2.604 102 A HA 0.697 5.017 4.320 0.001 0.000 0.295 102 A C -0.988 176.601 177.584 0.008 0.000 1.067 102 A CA -1.006 51.033 52.037 0.004 0.000 0.683 102 A CB 1.255 20.255 19.000 -0.001 0.000 1.281 102 A HN 0.905 nan 8.150 nan 0.000 0.407 103 N N 0.000 118.703 118.700 0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.054 53.050 0.007 0.000 0.885 103 N CB 0.000 38.489 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667