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 3djm_1_D DATA FIRST_RESID 5 DATA SEQUENCE NHIRLRKAEG KWVIRTDSAV LGETLNAIEL TEGSRDPVIY FPREDVAXVX DATA SEQUENCE FDKSEKVTAC PLKGEASYYS IVGASGTLKD AAWSYESPKE GLEAIAGYLA DATA SEQUENCE FAPDCTKVGQ Y 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.533 175.510 0.038 0.000 1.280 5 N CA 0.000 53.058 53.050 0.014 0.000 0.885 5 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 6 H N 0.832 119.884 119.070 -0.031 0.000 2.329 6 H HA 0.390 4.946 4.556 0.000 0.000 0.306 6 H C 0.647 175.957 175.328 -0.030 0.000 1.062 6 H CA 1.289 57.321 56.048 -0.026 0.000 1.364 6 H CB 0.282 30.029 29.762 -0.026 0.000 1.409 6 H HN 0.619 nan 8.280 nan 0.000 0.519 7 I N 2.575 123.105 120.570 -0.066 0.000 2.416 7 I HA 0.120 4.290 4.170 0.000 0.000 0.288 7 I C 0.282 176.335 176.117 -0.108 0.000 1.051 7 I CA -0.050 61.174 61.300 -0.127 0.000 1.375 7 I CB 0.795 38.758 38.000 -0.061 0.000 1.407 7 I HN 0.294 nan 8.210 nan 0.000 0.516 8 R N 7.284 127.712 120.500 -0.121 0.000 2.460 8 R HA 0.632 4.972 4.340 0.000 0.000 0.303 8 R C -1.435 174.805 176.300 -0.100 0.000 0.968 8 R CA -0.709 55.334 56.100 -0.095 0.000 0.889 8 R CB 1.255 31.506 30.300 -0.081 0.000 1.123 8 R HN 0.598 nan 8.270 nan 0.000 0.455 9 L N 5.092 126.253 121.223 -0.104 0.000 2.313 9 L HA 0.577 4.917 4.340 0.000 0.000 0.283 9 L C 0.016 176.825 176.870 -0.103 0.000 1.013 9 L CA -0.711 54.055 54.840 -0.123 0.000 0.816 9 L CB 1.776 43.742 42.059 -0.156 0.000 1.236 9 L HN 0.572 nan 8.230 nan 0.000 0.419 10 R N 1.841 122.279 120.500 -0.104 0.000 2.854 10 R HA 0.415 4.755 4.340 0.000 0.000 0.271 10 R C -0.753 175.483 176.300 -0.107 0.000 0.994 10 R CA -1.099 54.949 56.100 -0.087 0.000 0.945 10 R CB 2.808 33.068 30.300 -0.066 0.000 1.194 10 R HN 0.404 nan 8.270 nan 0.000 0.476 11 K N 1.405 121.756 120.400 -0.080 0.000 2.379 11 K HA 0.205 4.525 4.320 0.000 0.000 0.284 11 K C -0.565 175.977 176.600 -0.096 0.000 1.044 11 K CA -0.060 56.178 56.287 -0.082 0.000 0.974 11 K CB 0.903 33.379 32.500 -0.039 0.000 0.962 11 K HN 0.695 nan 8.250 nan 0.000 0.474 12 A N 5.213 127.914 122.820 -0.198 0.000 2.444 12 A HA 0.079 4.399 4.320 0.000 0.000 0.273 12 A C -0.295 177.310 177.584 0.035 0.000 1.136 12 A CA -0.258 51.608 52.037 -0.285 0.000 0.799 12 A CB 0.159 18.579 19.000 -0.967 0.000 1.081 12 A HN 0.718 nan 8.150 nan 0.000 0.509 13 E N 1.584 121.924 120.200 0.232 0.000 2.331 13 E HA 0.486 4.836 4.350 0.000 0.000 0.272 13 E C 0.950 177.765 176.600 0.359 0.000 1.036 13 E CA 1.115 57.657 56.400 0.236 0.000 0.864 13 E CB 1.147 30.939 29.700 0.154 0.000 1.035 13 E HN 1.386 nan 8.360 nan 0.000 0.408 14 G N 2.580 111.514 108.800 0.223 0.000 2.615 14 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 14 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 14 G C -0.487 174.545 174.900 0.219 0.000 1.339 14 G CA -0.129 45.068 45.100 0.162 0.000 0.884 14 G HN 0.504 nan 8.290 nan 0.000 0.559 15 K N -0.465 119.996 120.400 0.101 0.000 2.227 15 K HA 0.541 4.861 4.320 0.000 0.000 0.280 15 K C -1.018 175.623 176.600 0.069 0.000 1.041 15 K CA -0.633 55.719 56.287 0.109 0.000 0.905 15 K CB 0.541 33.046 32.500 0.008 0.000 1.068 15 K HN 0.452 nan 8.250 nan 0.000 0.470 16 W N 3.547 124.884 121.300 0.060 0.000 2.632 16 W HA 0.438 5.099 4.660 0.000 0.000 0.328 16 W C -1.003 175.676 176.519 0.266 0.000 1.044 16 W CA -0.582 56.822 57.345 0.099 0.000 1.225 16 W CB 1.792 31.202 29.460 -0.084 0.000 1.396 16 W HN 0.126 nan 8.180 nan 0.000 0.499 17 V N 4.877 125.077 119.914 0.477 0.000 2.680 17 V HA 0.515 4.635 4.120 0.000 0.000 0.309 17 V C -1.007 175.241 176.094 0.256 0.000 1.052 17 V CA -1.143 61.361 62.300 0.340 0.000 0.908 17 V CB 1.862 33.800 31.823 0.192 0.000 1.001 17 V HN 0.329 nan 8.190 nan 0.000 0.431 18 I N 4.859 125.344 120.570 -0.141 0.000 2.436 18 I HA 0.803 4.973 4.170 0.000 0.000 0.289 18 I C -0.269 175.626 176.117 -0.371 0.000 1.010 18 I CA -0.152 60.854 61.300 -0.489 0.000 1.098 18 I CB 1.182 38.348 38.000 -1.390 0.000 1.266 18 I HN 0.873 nan 8.210 nan 0.000 0.434 19 R N 3.500 123.840 120.500 -0.268 0.000 2.781 19 R HA 0.796 5.136 4.340 0.000 0.000 0.269 19 R C -1.098 175.113 176.300 -0.147 0.000 1.025 19 R CA -0.548 55.445 56.100 -0.178 0.000 0.914 19 R CB 1.205 31.451 30.300 -0.090 0.000 1.236 19 R HN 0.564 nan 8.270 nan 0.000 0.465 20 T N -2.543 111.947 114.554 -0.106 0.000 2.876 20 T HA 0.188 4.538 4.350 0.000 0.000 0.277 20 T C 0.564 175.236 174.700 -0.047 0.000 0.997 20 T CA -0.115 61.942 62.100 -0.071 0.000 0.966 20 T CB 0.799 69.627 68.868 -0.067 0.000 1.312 20 T HN 0.703 nan 8.240 nan 0.000 0.598 21 D N -0.513 119.867 120.400 -0.033 0.000 2.363 21 D HA 0.024 4.664 4.640 0.000 0.000 0.226 21 D C 1.459 177.745 176.300 -0.024 0.000 1.020 21 D CA 0.704 54.689 54.000 -0.024 0.000 0.892 21 D CB -0.292 40.499 40.800 -0.016 0.000 0.900 21 D HN 0.565 nan 8.370 nan 0.000 0.531 22 S N -2.190 113.493 115.700 -0.029 0.000 2.820 22 S HA 0.613 5.083 4.470 0.000 0.000 0.265 22 S C 0.294 174.877 174.600 -0.028 0.000 1.043 22 S CA -0.078 58.107 58.200 -0.025 0.000 1.245 22 S CB 0.432 63.619 63.200 -0.022 0.000 1.187 22 S HN 0.446 nan 8.310 nan 0.000 0.673 23 A N 0.578 123.375 122.820 -0.038 0.000 2.604 23 A HA 0.711 5.031 4.320 0.000 0.000 0.295 23 A C -1.340 176.212 177.584 -0.053 0.000 1.067 23 A CA -0.600 51.414 52.037 -0.039 0.000 0.683 23 A CB 1.413 20.389 19.000 -0.040 0.000 1.281 23 A HN 0.505 nan 8.150 nan 0.000 0.407 24 V N 2.711 122.597 119.914 -0.046 0.000 2.383 24 V HA 0.267 4.387 4.120 0.000 0.000 0.275 24 V C 0.742 176.792 176.094 -0.072 0.000 1.036 24 V CA -0.011 62.253 62.300 -0.060 0.000 0.889 24 V CB 0.924 32.728 31.823 -0.032 0.000 0.985 24 V HN 0.812 nan 8.190 nan 0.000 0.459 25 L N 3.955 125.102 121.223 -0.127 0.000 2.513 25 L HA 0.510 4.850 4.340 0.000 0.000 0.222 25 L C 1.023 177.814 176.870 -0.131 0.000 1.096 25 L CA 0.637 55.415 54.840 -0.104 0.000 0.857 25 L CB 0.287 42.263 42.059 -0.138 0.000 1.026 25 L HN 0.793 nan 8.230 nan 0.000 0.469 26 G N -0.156 108.532 108.800 -0.187 0.000 2.691 26 G HA2 0.437 4.397 3.960 0.000 0.000 0.298 26 G HA3 0.437 4.397 3.960 0.000 0.000 0.298 26 G C -1.598 173.295 174.900 -0.012 0.000 1.471 26 G CA -0.464 44.551 45.100 -0.143 0.000 0.912 26 G HN -0.103 nan 8.290 nan 0.000 0.553 27 E N 0.134 120.384 120.200 0.083 0.000 2.272 27 E HA 0.692 5.042 4.350 0.000 0.000 0.269 27 E C -1.166 175.544 176.600 0.184 0.000 0.877 27 E CA -0.762 55.727 56.400 0.147 0.000 0.755 27 E CB 2.863 32.584 29.700 0.035 0.000 1.192 27 E HN 0.409 nan 8.360 nan 0.000 0.422 28 T N 1.963 116.658 114.554 0.236 0.000 2.894 28 T HA 0.357 4.707 4.350 0.000 0.000 0.309 28 T C -0.179 174.598 174.700 0.129 0.000 1.208 28 T CA -0.470 61.721 62.100 0.152 0.000 1.016 28 T CB 0.842 69.799 68.868 0.149 0.000 1.192 28 T HN 0.399 nan 8.240 nan 0.000 0.491 29 L N 2.916 124.188 121.223 0.081 0.000 2.640 29 L HA 0.427 4.767 4.340 0.000 0.000 0.230 29 L C 0.804 177.710 176.870 0.061 0.000 1.123 29 L CA 0.237 55.127 54.840 0.083 0.000 0.900 29 L CB -0.068 42.023 42.059 0.053 0.000 1.146 29 L HN 0.567 nan 8.230 nan 0.000 0.484 30 N N 0.391 119.113 118.700 0.036 0.000 2.517 30 N HA 0.297 5.037 4.740 0.000 0.000 0.285 30 N C 0.145 175.665 175.510 0.015 0.000 1.528 30 N CA -0.234 52.834 53.050 0.030 0.000 0.892 30 N CB 1.088 39.606 38.487 0.051 0.000 1.356 30 N HN 0.120 nan 8.380 nan 0.000 0.495 31 A N 0.775 123.523 122.820 -0.121 0.000 2.425 31 A HA 0.395 4.716 4.320 0.000 0.000 0.242 31 A C -0.000 177.445 177.584 -0.231 0.000 1.077 31 A CA 0.249 52.108 52.037 -0.296 0.000 0.781 31 A CB 0.201 18.769 19.000 -0.720 0.000 1.020 31 A HN 0.309 nan 8.150 nan 0.000 0.494 32 I N 1.033 121.499 120.570 -0.173 0.000 2.406 32 I HA 0.264 4.434 4.170 0.000 0.000 0.290 32 I C 0.249 176.259 176.117 -0.179 0.000 0.999 32 I CA -0.204 60.989 61.300 -0.179 0.000 1.124 32 I CB 1.757 39.625 38.000 -0.220 0.000 1.289 32 I HN 0.757 nan 8.210 nan 0.000 0.441 33 E N 7.497 127.575 120.200 -0.204 0.000 2.146 33 E HA 0.364 4.714 4.350 0.000 0.000 0.282 33 E C -1.562 174.990 176.600 -0.081 0.000 0.989 33 E CA -0.643 55.661 56.400 -0.161 0.000 0.799 33 E CB 1.683 31.262 29.700 -0.201 0.000 1.088 33 E HN 0.525 nan 8.360 nan 0.000 0.397 34 L N 4.561 125.789 121.223 0.008 0.000 2.305 34 L HA 0.432 4.772 4.340 0.000 0.000 0.284 34 L C -1.112 175.771 176.870 0.021 0.000 1.013 34 L CA -0.263 54.572 54.840 -0.008 0.000 0.819 34 L CB 1.549 43.614 42.059 0.009 0.000 1.227 34 L HN 0.437 nan 8.230 nan 0.000 0.417 35 T N 3.490 118.024 114.554 -0.034 0.000 2.786 35 T HA 0.279 4.629 4.350 0.000 0.000 0.283 35 T C -0.668 173.969 174.700 -0.105 0.000 0.992 35 T CA -0.393 61.682 62.100 -0.041 0.000 0.954 35 T CB 1.386 70.224 68.868 -0.050 0.000 0.934 35 T HN 0.599 nan 8.240 nan 0.000 0.440 36 E N 2.697 122.839 120.200 -0.097 0.000 2.102 36 E HA 0.504 4.854 4.350 0.000 0.000 0.263 36 E C 0.944 177.389 176.600 -0.258 0.000 0.894 36 E CA -0.170 56.109 56.400 -0.201 0.000 0.746 36 E CB 0.160 29.849 29.700 -0.018 0.000 1.129 36 E HN 0.895 nan 8.360 nan 0.000 0.416 37 G N 3.519 111.959 108.800 -0.601 0.000 2.556 37 G HA2 -0.362 3.598 3.960 0.000 0.000 0.283 37 G HA3 -0.362 3.598 3.960 0.000 0.000 0.283 37 G C 0.525 175.359 174.900 -0.110 0.000 1.177 37 G CA 0.314 45.248 45.100 -0.277 0.000 0.978 37 G HN 0.928 nan 8.290 nan 0.000 0.554 38 S N 0.479 116.167 115.700 -0.020 0.000 2.575 38 S HA 0.464 4.934 4.470 0.000 0.000 0.237 38 S C 0.888 175.497 174.600 0.015 0.000 0.975 38 S CA 0.207 58.406 58.200 -0.002 0.000 0.960 38 S CB 0.306 63.515 63.200 0.014 0.000 0.822 38 S HN 0.746 nan 8.310 nan 0.000 0.472 39 R N 1.804 122.315 120.500 0.018 0.000 2.827 39 R HA 0.138 4.478 4.340 0.000 0.000 0.269 39 R C -0.576 175.750 176.300 0.043 0.000 1.048 39 R CA -0.078 56.046 56.100 0.040 0.000 1.173 39 R CB 0.137 30.468 30.300 0.052 0.000 1.070 39 R HN 0.360 nan 8.270 nan 0.000 0.498 40 D N 2.797 123.235 120.400 0.064 0.000 2.389 40 D HA 0.099 4.739 4.640 0.000 0.000 0.247 40 D C -1.903 174.449 176.300 0.086 0.000 1.128 40 D CA -0.978 53.067 54.000 0.075 0.000 0.884 40 D CB 0.555 41.408 40.800 0.089 0.000 1.194 40 D HN 0.235 nan 8.370 nan 0.000 0.441 41 P HA 0.039 nan 4.420 nan 0.000 0.269 41 P C -0.506 176.862 177.300 0.113 0.000 1.209 41 P CA -0.268 62.877 63.100 0.075 0.000 0.776 41 P CB 0.756 32.482 31.700 0.043 0.000 0.876 42 V N 3.905 123.910 119.914 0.151 0.000 2.459 42 V HA 0.270 4.390 4.120 0.000 0.000 0.295 42 V C 0.404 176.575 176.094 0.129 0.000 1.029 42 V CA -0.794 61.617 62.300 0.185 0.000 0.874 42 V CB 1.665 33.686 31.823 0.330 0.000 0.985 42 V HN 0.372 nan 8.190 nan 0.000 0.438 43 I N 4.565 125.141 120.570 0.010 0.000 2.331 43 I HA 0.375 4.545 4.170 0.000 0.000 0.292 43 I C -0.600 175.464 176.117 -0.087 0.000 0.998 43 I CA -0.559 60.674 61.300 -0.111 0.000 1.267 43 I CB 0.771 38.627 38.000 -0.241 0.000 1.386 43 I HN 0.511 nan 8.210 nan 0.000 0.476 44 Y N 5.907 126.150 120.300 -0.095 0.000 2.328 44 Y HA 0.440 4.990 4.550 0.000 0.000 0.337 44 Y C -0.237 175.751 175.900 0.146 0.000 0.966 44 Y CA -0.467 57.687 58.100 0.090 0.000 1.136 44 Y CB 1.332 39.821 38.460 0.049 0.000 1.170 44 Y HN 0.285 nan 8.280 nan 0.000 0.470 45 F N 5.514 125.619 119.950 0.257 0.000 2.420 45 F HA 0.444 4.971 4.527 0.000 0.000 0.342 45 F C -2.060 173.664 175.800 -0.126 0.000 1.113 45 F CA -2.989 55.092 58.000 0.134 0.000 1.059 45 F CB 1.065 40.135 39.000 0.116 0.000 1.128 45 F HN 0.308 nan 8.300 nan 0.000 0.475 46 P HA 0.062 nan 4.420 nan 0.000 0.268 46 P C 0.594 177.659 177.300 -0.392 0.000 1.204 46 P CA -0.099 62.436 63.100 -0.943 0.000 0.768 46 P CB 0.864 32.117 31.700 -0.745 0.000 0.842 47 R N 3.306 123.573 120.500 -0.390 0.000 2.105 47 R HA -0.190 4.150 4.340 0.000 0.000 0.239 47 R C 2.039 178.210 176.300 -0.216 0.000 1.135 47 R CA 1.960 57.898 56.100 -0.271 0.000 0.967 47 R CB -0.208 29.948 30.300 -0.241 0.000 0.861 47 R HN 0.595 nan 8.270 nan 0.000 0.442 48 E N -0.639 119.449 120.200 -0.187 0.000 2.333 48 E HA -0.176 4.174 4.350 0.000 0.000 0.198 48 E C 0.260 176.801 176.600 -0.098 0.000 1.007 48 E CA 1.146 57.470 56.400 -0.127 0.000 0.845 48 E CB 0.057 29.694 29.700 -0.105 0.000 0.766 48 E HN 0.329 nan 8.360 nan 0.000 0.507 49 D N 0.878 121.222 120.400 -0.092 0.000 2.363 49 D HA 0.142 4.783 4.640 0.000 0.000 0.214 49 D C -0.394 175.885 176.300 -0.035 0.000 1.093 49 D CA 0.054 54.033 54.000 -0.034 0.000 0.837 49 D CB 1.025 41.838 40.800 0.022 0.000 0.948 49 D HN -0.015 nan 8.370 nan 0.000 0.507 50 V N 0.985 120.839 119.914 -0.100 0.000 2.513 50 V HA 0.640 4.760 4.120 0.000 0.000 0.299 50 V C 0.555 176.562 176.094 -0.145 0.000 1.035 50 V CA -1.126 61.091 62.300 -0.139 0.000 0.889 50 V CB 1.763 33.449 31.823 -0.228 0.000 0.988 50 V HN 0.070 nan 8.190 nan 0.000 0.440 56 D N 2.193 122.796 120.400 0.339 0.000 2.492 56 D HA 0.217 4.857 4.640 0.000 0.000 0.248 56 D C -0.521 175.945 176.300 0.276 0.000 1.101 56 D CA -0.638 53.518 54.000 0.261 0.000 0.840 56 D CB 2.484 43.361 40.800 0.128 0.000 1.209 56 D HN 0.396 nan 8.370 nan 0.000 0.524 57 K N 0.968 121.483 120.400 0.192 0.000 2.448 57 K HA 0.127 4.447 4.320 0.000 0.000 0.278 57 K C 0.234 176.746 176.600 -0.146 0.000 1.009 57 K CA 0.066 56.199 56.287 -0.256 0.000 0.995 57 K CB 0.631 33.005 32.500 -0.210 0.000 0.917 57 K HN 0.312 nan 8.250 nan 0.000 0.481 58 S N 2.451 118.029 115.700 -0.202 0.000 2.690 58 S HA 0.156 4.626 4.470 0.000 0.000 0.291 58 S C 0.661 175.220 174.600 -0.068 0.000 1.138 58 S CA -0.568 57.589 58.200 -0.072 0.000 1.013 58 S CB 1.252 64.446 63.200 -0.010 0.000 1.053 58 S HN 0.714 nan 8.310 nan 0.000 0.539 59 E N 0.699 120.874 120.200 -0.042 0.000 2.285 59 E HA -0.015 4.335 4.350 0.000 0.000 0.194 59 E C 0.318 176.896 176.600 -0.036 0.000 0.997 59 E CA 0.265 56.643 56.400 -0.037 0.000 0.845 59 E CB -0.008 29.674 29.700 -0.030 0.000 0.782 59 E HN 0.492 nan 8.360 nan 0.000 0.491 60 K N 1.888 122.256 120.400 -0.055 0.000 2.448 60 K HA 0.093 4.413 4.320 0.000 0.000 0.278 60 K C -0.432 176.183 176.600 0.025 0.000 1.009 60 K CA -0.045 56.181 56.287 -0.101 0.000 0.995 60 K CB 0.602 32.923 32.500 -0.298 0.000 0.917 60 K HN -0.116 nan 8.250 nan 0.000 0.481 61 V N -0.007 119.920 119.914 0.022 0.000 3.049 61 V HA 0.660 4.780 4.120 0.000 0.000 0.309 61 V C -0.755 175.400 176.094 0.101 0.000 1.148 61 V CA -0.760 61.620 62.300 0.134 0.000 0.990 61 V CB 1.637 33.503 31.823 0.071 0.000 1.039 61 V HN 0.930 nan 8.190 nan 0.000 0.430 62 T N 0.184 114.850 114.554 0.186 0.000 2.900 62 T HA 0.899 5.249 4.350 0.000 0.000 0.295 62 T C -0.304 174.466 174.700 0.117 0.000 1.044 62 T CA -0.159 62.013 62.100 0.120 0.000 0.995 62 T CB 1.737 70.685 68.868 0.133 0.000 1.072 62 T HN 2.018 nan 8.240 nan 0.000 0.473 63 A N 1.059 123.933 122.820 0.090 0.000 2.292 63 A HA 0.695 5.015 4.320 0.000 0.000 0.319 63 A C 0.088 177.733 177.584 0.102 0.000 1.206 63 A CA -0.844 51.253 52.037 0.100 0.000 0.835 63 A CB 0.317 19.353 19.000 0.061 0.000 1.164 63 A HN 1.258 nan 8.150 nan 0.000 0.505 64 C N 5.014 124.392 119.300 0.130 0.000 2.340 64 C HA 0.679 5.139 4.460 0.000 0.000 0.323 64 C C -1.557 173.447 174.990 0.024 0.000 1.260 64 C CA -1.724 57.341 59.018 0.078 0.000 1.464 64 C CB 0.873 28.674 27.740 0.102 0.000 2.156 64 C HN 0.753 nan 8.230 nan 0.000 0.476 65 P HA -0.090 nan 4.420 nan 0.000 0.219 65 P C 1.207 178.488 177.300 -0.032 0.000 1.146 65 P CA 1.434 64.528 63.100 -0.011 0.000 0.808 65 P CB 0.158 31.848 31.700 -0.016 0.000 0.779 66 L N -1.376 119.818 121.223 -0.048 0.000 2.202 66 L HA 0.025 4.365 4.340 0.000 0.000 0.205 66 L C 2.204 179.000 176.870 -0.123 0.000 1.083 66 L CA 1.265 56.064 54.840 -0.069 0.000 0.790 66 L CB -0.373 41.658 42.059 -0.046 0.000 0.942 66 L HN -0.135 nan 8.230 nan 0.000 0.452 67 K N -0.635 119.644 120.400 -0.202 0.000 2.244 67 K HA 0.338 4.658 4.320 0.000 0.000 0.200 67 K C 0.889 177.331 176.600 -0.264 0.000 1.052 67 K CA 0.574 56.621 56.287 -0.400 0.000 0.980 67 K CB 0.673 32.624 32.500 -0.914 0.000 0.838 67 K HN 0.315 nan 8.250 nan 0.000 0.481 68 G N 1.700 110.458 108.800 -0.070 0.000 2.341 68 G HA2 -0.201 3.759 3.960 0.000 0.000 0.196 68 G HA3 -0.201 3.759 3.960 0.000 0.000 0.196 68 G C -1.557 173.514 174.900 0.285 0.000 1.231 68 G CA -0.708 44.452 45.100 0.101 0.000 1.155 68 G HN 0.149 nan 8.290 nan 0.000 0.529 69 E N 0.737 121.108 120.200 0.285 0.000 2.146 69 E HA 0.583 4.933 4.350 0.000 0.000 0.282 69 E C 0.353 177.035 176.600 0.137 0.000 0.989 69 E CA -0.101 56.428 56.400 0.215 0.000 0.799 69 E CB 1.000 30.771 29.700 0.118 0.000 1.088 69 E HN 1.017 nan 8.360 nan 0.000 0.397 70 A N 3.787 126.566 122.820 -0.069 0.000 2.309 70 A HA 0.331 4.651 4.320 0.000 0.000 0.290 70 A C -0.245 177.211 177.584 -0.213 0.000 1.206 70 A CA -0.450 51.276 52.037 -0.518 0.000 0.850 70 A CB 0.812 19.381 19.000 -0.718 0.000 1.118 70 A HN 0.563 nan 8.150 nan 0.000 0.523 71 S N 1.338 116.923 115.700 -0.192 0.000 2.554 71 S HA 0.549 5.019 4.470 0.000 0.000 0.278 71 S C -0.838 173.655 174.600 -0.178 0.000 1.242 71 S CA 0.006 58.152 58.200 -0.090 0.000 1.051 71 S CB 0.339 63.505 63.200 -0.056 0.000 0.986 71 S HN 0.537 nan 8.310 nan 0.000 0.502 72 Y N 0.914 121.134 120.300 -0.134 0.000 2.487 72 Y HA 0.567 5.117 4.550 0.000 0.000 0.337 72 Y C -0.609 175.132 175.900 -0.266 0.000 1.076 72 Y CA -0.649 57.429 58.100 -0.038 0.000 1.115 72 Y CB 1.130 39.589 38.460 -0.001 0.000 1.235 72 Y HN 0.565 nan 8.280 nan 0.000 0.468 73 Y N -0.350 120.090 120.300 0.234 0.000 2.492 73 Y HA 0.466 5.016 4.550 0.000 0.000 0.346 73 Y C -0.285 175.707 175.900 0.154 0.000 0.997 73 Y CA -1.039 57.182 58.100 0.202 0.000 1.025 73 Y CB 2.227 40.865 38.460 0.297 0.000 1.263 73 Y HN 0.417 nan 8.280 nan 0.000 0.454 74 S N 3.326 119.161 115.700 0.225 0.000 2.578 74 S HA 0.653 5.123 4.470 0.000 0.000 0.283 74 S C -0.560 174.010 174.600 -0.051 0.000 1.195 74 S CA -0.627 57.625 58.200 0.086 0.000 1.050 74 S CB 0.596 63.830 63.200 0.055 0.000 1.012 74 S HN 0.408 nan 8.310 nan 0.000 0.511 75 I N 2.235 122.703 120.570 -0.170 0.000 2.404 75 I HA 0.385 4.555 4.170 0.000 0.000 0.293 75 I C -0.694 175.306 176.117 -0.194 0.000 0.992 75 I CA -0.856 60.215 61.300 -0.382 0.000 1.149 75 I CB 1.684 39.395 38.000 -0.482 0.000 1.315 75 I HN 0.235 nan 8.210 nan 0.000 0.446 76 V N 5.011 124.825 119.914 -0.166 0.000 2.481 76 V HA 0.830 4.950 4.120 0.000 0.000 0.286 76 V C 0.561 176.606 176.094 -0.081 0.000 1.042 76 V CA -0.149 62.101 62.300 -0.084 0.000 0.928 76 V CB 1.285 33.083 31.823 -0.042 0.000 0.986 76 V HN 0.986 nan 8.190 nan 0.000 0.462 77 G N 1.728 110.495 108.800 -0.056 0.000 2.827 77 G HA2 0.579 4.539 3.960 0.000 0.000 0.296 77 G HA3 0.579 4.539 3.960 0.000 0.000 0.296 77 G C 0.646 175.528 174.900 -0.030 0.000 1.362 77 G CA 0.091 45.163 45.100 -0.047 0.000 0.809 77 G HN 0.817 nan 8.290 nan 0.000 0.522 78 A N -0.302 122.502 122.820 -0.026 0.000 1.917 78 A HA 0.003 4.323 4.320 0.000 0.000 0.219 78 A C 2.304 179.878 177.584 -0.016 0.000 1.182 78 A CA 2.846 54.872 52.037 -0.018 0.000 0.633 78 A CB -0.644 18.346 19.000 -0.016 0.000 0.819 78 A HN 0.818 nan 8.150 nan 0.000 0.448 79 S N -1.527 114.162 115.700 -0.018 0.000 2.558 79 S HA 0.455 4.926 4.470 0.000 0.000 0.217 79 S C 0.907 175.499 174.600 -0.013 0.000 0.975 79 S CA 0.623 58.815 58.200 -0.014 0.000 0.912 79 S CB 0.034 63.226 63.200 -0.013 0.000 0.776 79 S HN 1.538 nan 8.310 nan 0.000 0.526 80 G N 0.733 109.523 108.800 -0.017 0.000 2.298 80 G HA2 0.004 3.964 3.960 0.000 0.000 0.309 80 G HA3 0.004 3.964 3.960 0.000 0.000 0.309 80 G C -0.944 173.943 174.900 -0.021 0.000 1.279 80 G CA -0.852 44.239 45.100 -0.015 0.000 1.042 80 G HN 0.087 nan 8.290 nan 0.000 0.480 81 T N 1.400 115.944 114.554 -0.017 0.000 2.817 81 T HA 0.554 4.904 4.350 0.000 0.000 0.293 81 T C 0.528 175.219 174.700 -0.014 0.000 0.964 81 T CA -0.106 61.982 62.100 -0.020 0.000 1.085 81 T CB 0.808 69.670 68.868 -0.009 0.000 0.921 81 T HN 0.530 nan 8.240 nan 0.000 0.502 82 L N 3.623 124.832 121.223 -0.022 0.000 2.288 82 L HA 0.380 4.720 4.340 0.000 0.000 0.283 82 L C 0.513 177.396 176.870 0.021 0.000 1.072 82 L CA -0.889 53.952 54.840 0.000 0.000 0.862 82 L CB 0.343 42.400 42.059 -0.004 0.000 1.245 82 L HN 0.497 nan 8.230 nan 0.000 0.432 83 K N 3.541 123.958 120.400 0.029 0.000 2.416 83 K HA 0.022 4.342 4.320 0.000 0.000 0.283 83 K C 0.184 176.828 176.600 0.073 0.000 1.037 83 K CA 0.044 56.353 56.287 0.036 0.000 0.995 83 K CB 0.351 32.860 32.500 0.016 0.000 0.938 83 K HN 0.477 nan 8.250 nan 0.000 0.475 84 D N 2.459 122.924 120.400 0.108 0.000 2.751 84 D HA -0.233 4.407 4.640 0.000 0.000 0.233 84 D C 0.167 176.654 176.300 0.312 0.000 1.149 84 D CA 1.235 55.358 54.000 0.205 0.000 0.682 84 D CB -1.340 39.489 40.800 0.049 0.000 1.068 84 D HN 0.615 nan 8.370 nan 0.000 0.429 85 A N -0.997 121.967 122.820 0.240 0.000 2.238 85 A HA 0.482 4.802 4.320 0.000 0.000 0.208 85 A C 1.087 178.824 177.584 0.256 0.000 1.177 85 A CA 1.265 53.450 52.037 0.246 0.000 0.804 85 A CB 0.502 19.593 19.000 0.152 0.000 0.823 85 A HN 0.543 nan 8.150 nan 0.000 0.482 86 A N -1.111 121.845 122.820 0.226 0.000 2.556 86 A HA 0.703 5.023 4.320 0.000 0.000 0.294 86 A C -1.048 176.548 177.584 0.021 0.000 1.091 86 A CA -0.444 51.504 52.037 -0.148 0.000 0.704 86 A CB 0.681 19.479 19.000 -0.337 0.000 1.300 86 A HN 1.095 nan 8.150 nan 0.000 0.406 87 W N -0.087 120.992 121.300 -0.368 0.000 3.047 87 W HA 0.832 5.492 4.660 0.000 0.000 0.341 87 W C -0.668 175.653 176.519 -0.329 0.000 1.225 87 W CA -0.563 56.490 57.345 -0.485 0.000 1.150 87 W CB 1.165 30.036 29.460 -0.982 0.000 1.470 87 W HN 1.139 nan 8.180 nan 0.000 0.578 88 S N 0.531 116.201 115.700 -0.050 0.000 2.533 88 S HA 0.492 4.962 4.470 0.000 0.000 0.271 88 S C -2.097 172.459 174.600 -0.073 0.000 1.143 88 S CA -0.669 57.544 58.200 0.021 0.000 0.891 88 S CB 0.539 63.784 63.200 0.076 0.000 1.105 88 S HN 0.435 nan 8.310 nan 0.000 0.468 89 Y N 3.188 123.629 120.300 0.235 0.000 2.595 89 Y HA 0.309 4.859 4.550 0.000 0.000 0.347 89 Y C 1.463 177.427 175.900 0.107 0.000 1.025 89 Y CA -0.300 57.886 58.100 0.142 0.000 1.295 89 Y CB 0.544 39.063 38.460 0.099 0.000 1.147 89 Y HN 0.743 nan 8.280 nan 0.000 0.515 90 E N 0.889 121.197 120.200 0.181 0.000 2.285 90 E HA 0.004 4.354 4.350 0.000 0.000 0.194 90 E C 0.057 176.730 176.600 0.120 0.000 0.997 90 E CA 0.582 57.066 56.400 0.141 0.000 0.845 90 E CB 0.299 30.069 29.700 0.116 0.000 0.782 90 E HN 0.304 nan 8.360 nan 0.000 0.491 91 S N 1.907 117.684 115.700 0.128 0.000 2.204 91 S HA 0.249 4.719 4.470 0.000 0.000 0.147 91 S C -2.495 172.160 174.600 0.093 0.000 1.711 91 S CA -1.000 57.255 58.200 0.092 0.000 1.274 91 S CB 1.069 64.313 63.200 0.074 0.000 1.257 91 S HN 0.038 nan 8.310 nan 0.000 0.404 92 P HA 0.264 nan 4.420 nan 0.000 0.274 92 P C 0.050 177.344 177.300 -0.010 0.000 1.237 92 P CA -0.492 62.626 63.100 0.030 0.000 0.793 92 P CB 0.656 32.339 31.700 -0.027 0.000 0.977 93 K N 0.695 121.070 120.400 -0.043 0.000 2.230 93 K HA 0.045 4.365 4.320 0.000 0.000 0.253 93 K C 0.560 177.128 176.600 -0.054 0.000 1.008 93 K CA -0.165 56.096 56.287 -0.043 0.000 0.910 93 K CB 0.268 32.734 32.500 -0.057 0.000 0.994 93 K HN 0.491 nan 8.250 nan 0.000 0.495 94 E N -0.142 120.033 120.200 -0.042 0.000 2.465 94 E HA -0.081 4.269 4.350 0.000 0.000 0.260 94 E C 0.628 177.195 176.600 -0.055 0.000 0.980 94 E CA 1.097 57.473 56.400 -0.041 0.000 0.927 94 E CB 0.349 30.031 29.700 -0.030 0.000 0.934 94 E HN 0.811 nan 8.360 nan 0.000 0.459 95 G N 3.467 112.232 108.800 -0.059 0.000 2.232 95 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 95 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 95 G C 0.601 175.443 174.900 -0.098 0.000 0.996 95 G CA 0.196 45.255 45.100 -0.069 0.000 0.626 95 G HN 0.530 nan 8.290 nan 0.000 0.509 96 L N 0.580 121.735 121.223 -0.115 0.000 2.965 96 L HA 0.394 4.734 4.340 0.000 0.000 0.254 96 L C 1.703 178.480 176.870 -0.156 0.000 1.220 96 L CA -0.069 54.672 54.840 -0.164 0.000 1.023 96 L CB 0.688 42.623 42.059 -0.206 0.000 1.355 96 L HN 0.089 nan 8.230 nan 0.000 0.545 97 E N 1.100 121.234 120.200 -0.110 0.000 2.268 97 E HA -0.135 4.215 4.350 0.000 0.000 0.195 97 E C 2.289 178.821 176.600 -0.113 0.000 0.995 97 E CA 1.032 57.383 56.400 -0.082 0.000 0.836 97 E CB -0.022 29.650 29.700 -0.047 0.000 0.763 97 E HN 0.480 nan 8.360 nan 0.000 0.491 98 A N 1.117 123.835 122.820 -0.170 0.000 2.019 98 A HA -0.137 4.183 4.320 0.000 0.000 0.219 98 A C 2.053 179.346 177.584 -0.484 0.000 1.164 98 A CA 1.294 53.188 52.037 -0.238 0.000 0.644 98 A CB -0.753 18.108 19.000 -0.232 0.000 0.805 98 A HN 0.453 nan 8.150 nan 0.000 0.449 99 I N -3.580 116.695 120.570 -0.492 0.000 3.891 99 I HA 0.543 4.713 4.170 0.000 0.000 0.331 99 I C 0.728 176.751 176.117 -0.157 0.000 1.406 99 I CA -0.297 60.596 61.300 -0.679 0.000 1.139 99 I CB -0.053 37.552 38.000 -0.658 0.000 1.056 99 I HN 0.119 nan 8.210 nan 0.000 0.399 100 A N 1.674 124.481 122.820 -0.022 0.000 2.522 100 A HA 0.439 4.759 4.320 0.000 0.000 0.256 100 A C 1.589 179.328 177.584 0.259 0.000 1.086 100 A CA 0.700 52.809 52.037 0.120 0.000 0.763 100 A CB -0.750 18.298 19.000 0.079 0.000 1.024 100 A HN 1.165 nan 8.150 nan 0.000 0.502 101 G N 1.293 110.232 108.800 0.233 0.000 2.205 101 G HA2 -0.272 3.688 3.960 0.000 0.000 0.261 101 G HA3 -0.272 3.688 3.960 0.000 0.000 0.261 101 G C 0.134 175.154 174.900 0.200 0.000 0.980 101 G CA 0.581 45.791 45.100 0.182 0.000 0.632 101 G HN 0.755 nan 8.290 nan 0.000 0.533 102 Y N 0.408 120.752 120.300 0.073 0.000 2.379 102 Y HA 0.553 5.103 4.550 0.000 0.000 0.337 102 Y C 1.057 176.992 175.900 0.059 0.000 1.238 102 Y CA -0.767 57.392 58.100 0.099 0.000 1.405 102 Y CB 0.532 39.109 38.460 0.195 0.000 1.310 102 Y HN 0.016 nan 8.280 nan 0.000 0.569 103 L N 2.428 123.688 121.223 0.062 0.000 2.309 103 L HA 0.678 5.018 4.340 0.000 0.000 0.282 103 L C 0.146 176.701 176.870 -0.524 0.000 1.036 103 L CA -0.667 53.971 54.840 -0.338 0.000 0.806 103 L CB 0.877 42.637 42.059 -0.499 0.000 1.220 103 L HN 0.767 nan 8.230 nan 0.000 0.429 104 A N 3.111 125.189 122.820 -1.235 0.000 2.386 104 A HA 0.912 5.232 4.320 0.000 0.000 0.308 104 A C -1.391 175.077 177.584 -1.859 0.000 1.128 104 A CA -0.384 50.810 52.037 -1.405 0.000 0.789 104 A CB 1.484 19.386 19.000 -1.830 0.000 1.325 104 A HN 0.451 nan 8.150 nan 0.000 0.437 105 F N -0.269 119.130 119.950 -0.917 0.000 2.578 105 F HA 0.611 5.138 4.527 0.000 0.000 0.311 105 F C 0.639 176.358 175.800 -0.135 0.000 1.094 105 F CA -0.479 57.225 58.000 -0.492 0.000 0.923 105 F CB 2.129 40.988 39.000 -0.236 0.000 1.230 105 F HN 0.711 nan 8.300 nan 0.000 0.450 106 A N 4.069 127.073 122.820 0.306 0.000 2.491 106 A HA 0.338 4.658 4.320 0.000 0.000 0.261 106 A C -1.697 176.039 177.584 0.253 0.000 1.101 106 A CA -0.969 51.308 52.037 0.400 0.000 0.772 106 A CB -0.246 18.978 19.000 0.374 0.000 1.043 106 A HN 0.543 nan 8.150 nan 0.000 0.501 107 P HA -0.116 nan 4.420 nan 0.000 0.233 107 P C 0.580 177.952 177.300 0.118 0.000 1.167 107 P CA 0.991 64.186 63.100 0.158 0.000 0.770 107 P CB 0.062 31.855 31.700 0.156 0.000 0.837 108 D N 0.164 120.637 120.400 0.122 0.000 2.263 108 D HA -0.128 4.512 4.640 0.000 0.000 0.208 108 D C 1.234 177.577 176.300 0.071 0.000 0.971 108 D CA 1.130 55.183 54.000 0.088 0.000 0.867 108 D CB -0.702 40.149 40.800 0.085 0.000 0.929 108 D HN 0.320 nan 8.370 nan 0.000 0.492 109 C N -1.279 118.068 119.300 0.079 0.000 3.722 109 C HA 0.478 4.938 4.460 0.000 0.000 0.279 109 C C 0.488 175.499 174.990 0.036 0.000 1.819 109 C CA -0.031 59.017 59.018 0.051 0.000 1.744 109 C CB -0.635 27.135 27.740 0.049 0.000 3.247 109 C HN 0.270 nan 8.230 nan 0.000 0.549 110 T N -1.535 113.047 114.554 0.046 0.000 2.901 110 T HA 0.639 4.989 4.350 0.000 0.000 0.293 110 T C -1.343 173.363 174.700 0.010 0.000 1.084 110 T CA -0.270 61.830 62.100 -0.001 0.000 1.008 110 T CB 2.343 71.204 68.868 -0.011 0.000 1.170 110 T HN 0.480 nan 8.240 nan 0.000 0.509 111 K N 1.053 121.438 120.400 -0.026 0.000 2.324 111 K HA 0.728 5.048 4.320 0.000 0.000 0.253 111 K C -1.715 174.889 176.600 0.008 0.000 0.932 111 K CA -0.785 55.507 56.287 0.009 0.000 0.799 111 K CB 1.987 34.489 32.500 0.004 0.000 1.154 111 K HN 0.554 nan 8.250 nan 0.000 0.425 112 V N 2.421 122.395 119.914 0.100 0.000 2.735 112 V HA 0.889 5.009 4.120 0.000 0.000 0.310 112 V C -0.132 176.120 176.094 0.263 0.000 1.061 112 V CA -0.148 62.289 62.300 0.229 0.000 0.913 112 V CB 1.786 33.812 31.823 0.339 0.000 1.005 112 V HN 1.016 nan 8.190 nan 0.000 0.428 113 G N 2.828 111.804 108.800 0.293 0.000 2.387 113 G HA2 0.394 4.354 3.960 0.000 0.000 0.294 113 G HA3 0.394 4.354 3.960 0.000 0.000 0.294 113 G C -1.734 172.870 174.900 -0.493 0.000 1.509 113 G CA -0.672 44.406 45.100 -0.037 0.000 0.806 113 G HN 0.655 nan 8.290 nan 0.000 0.546 114 Q N -0.167 118.958 119.800 -1.125 0.000 2.293 114 Q HA 0.495 4.836 4.340 0.000 0.000 0.251 114 Q C -0.565 175.152 176.000 -0.473 0.000 0.930 114 Q CA -0.615 54.450 55.803 -1.230 0.000 0.893 114 Q CB 0.900 28.855 28.738 -1.305 0.000 1.215 114 Q HN 0.574 nan 8.270 nan 0.000 0.425 115 Y N 0.000 120.067 120.300 -0.388 0.000 2.660 115 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 115 Y CA 0.000 57.980 58.100 -0.201 0.000 1.940 115 Y CB 0.000 38.387 38.460 -0.122 0.000 1.050 115 Y HN 0.000 nan 8.280 nan 0.000 0.758