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 1ivp_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTLEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.100 63.100 0.000 0.000 0.800 1 P CB 0.000 31.661 31.700 -0.065 0.000 0.726 2 Q N -0.918 118.840 119.800 -0.071 0.000 2.736 2 Q HA 0.567 4.892 4.340 -0.025 0.000 0.273 2 Q C -2.305 173.605 176.000 -0.150 0.000 0.948 2 Q CA -0.501 55.310 55.803 0.014 0.000 0.854 2 Q CB 1.463 30.199 28.738 -0.003 0.000 1.569 2 Q HN 0.174 nan 8.270 nan 0.000 0.405 3 F N 0.323 120.282 119.950 0.015 0.000 2.574 3 F HA 0.495 5.007 4.527 -0.024 0.000 0.313 3 F C -0.026 175.771 175.800 -0.004 0.000 1.130 3 F CA -0.459 57.551 58.000 0.016 0.000 0.936 3 F CB 2.547 41.554 39.000 0.012 0.000 1.219 3 F HN 0.323 nan 8.300 nan 0.000 0.445 4 S N 2.094 117.896 115.700 0.170 0.000 2.672 4 S HA 0.438 4.893 4.470 -0.025 0.000 0.276 4 S C 0.276 174.873 174.600 -0.005 0.000 1.207 4 S CA -0.476 57.745 58.200 0.036 0.000 1.002 4 S CB 1.090 64.365 63.200 0.124 0.000 0.998 4 S HN 0.453 nan 8.310 nan 0.000 0.542 5 L N 1.063 122.156 121.223 -0.216 0.000 2.700 5 L HA 0.299 4.624 4.340 -0.025 0.000 0.234 5 L C 0.955 177.732 176.870 -0.156 0.000 1.156 5 L CA 0.082 54.820 54.840 -0.170 0.000 0.946 5 L CB -1.338 40.608 42.059 -0.189 0.000 1.216 5 L HN 0.748 nan 8.230 nan 0.000 0.493 6 W N 0.569 121.891 121.300 0.037 0.000 2.335 6 W HA -0.188 4.457 4.660 -0.025 0.000 0.311 6 W C 1.168 177.702 176.519 0.025 0.000 1.213 6 W CA 0.475 57.836 57.345 0.026 0.000 1.274 6 W CB 0.179 29.653 29.460 0.023 0.000 1.148 6 W HN -0.089 nan 8.180 nan 0.000 0.498 7 K N -0.421 120.148 120.400 0.281 0.000 2.281 7 K HA 0.323 4.627 4.320 -0.025 0.000 0.242 7 K C -0.384 176.283 176.600 0.111 0.000 0.971 7 K CA -0.918 55.471 56.287 0.170 0.000 0.834 7 K CB 1.043 33.637 32.500 0.157 0.000 1.181 7 K HN -0.245 nan 8.250 nan 0.000 0.435 8 R N 2.390 122.935 120.500 0.075 0.000 2.538 8 R HA 0.042 4.367 4.340 -0.025 0.000 0.282 8 R C -1.810 174.523 176.300 0.055 0.000 1.009 8 R CA -0.959 55.166 56.100 0.043 0.000 1.063 8 R CB 0.074 30.389 30.300 0.024 0.000 0.945 8 R HN 0.358 nan 8.270 nan 0.000 0.414 9 P HA 0.043 nan 4.420 nan 0.000 0.237 9 P C -0.730 176.553 177.300 -0.028 0.000 1.788 9 P CA 0.068 63.179 63.100 0.019 0.000 1.061 9 P CB 0.292 31.939 31.700 -0.089 0.000 1.967 10 V N 3.672 123.598 119.914 0.020 0.000 2.407 10 V HA 0.287 4.392 4.120 -0.025 0.000 0.278 10 V C 0.575 176.671 176.094 0.003 0.000 1.037 10 V CA -0.511 61.777 62.300 -0.019 0.000 0.900 10 V CB 2.032 33.847 31.823 -0.014 0.000 0.983 10 V HN 0.173 nan 8.190 nan 0.000 0.459 11 V N 3.996 123.871 119.914 -0.065 0.000 3.074 11 V HA 0.533 4.637 4.120 -0.025 0.000 0.314 11 V C 0.105 176.149 176.094 -0.082 0.000 1.117 11 V CA -0.357 61.927 62.300 -0.027 0.000 1.014 11 V CB 3.072 34.905 31.823 0.016 0.000 1.057 11 V HN 0.898 nan 8.190 nan 0.000 0.438 12 T N 4.192 118.732 114.554 -0.022 0.000 2.727 12 T HA 0.687 5.022 4.350 -0.025 0.000 0.298 12 T C -0.037 174.675 174.700 0.020 0.000 0.942 12 T CA 0.180 62.265 62.100 -0.024 0.000 0.997 12 T CB 0.820 69.705 68.868 0.029 0.000 0.917 12 T HN 0.934 nan 8.240 nan 0.000 0.487 13 A N 3.387 126.175 122.820 -0.052 0.000 2.309 13 A HA 0.846 5.151 4.320 -0.025 0.000 0.317 13 A C -1.499 176.114 177.584 0.048 0.000 1.134 13 A CA -0.711 51.345 52.037 0.032 0.000 0.866 13 A CB 1.059 20.006 19.000 -0.087 0.000 1.329 13 A HN 0.784 nan 8.150 nan 0.000 0.477 14 Y N 0.004 120.325 120.300 0.035 0.000 2.344 14 Y HA 0.404 4.939 4.550 -0.026 0.000 0.328 14 Y C -0.540 175.389 175.900 0.049 0.000 1.067 14 Y CA -0.113 58.005 58.100 0.029 0.000 1.247 14 Y CB 1.652 40.127 38.460 0.026 0.000 1.113 14 Y HN 0.472 nan 8.280 nan 0.000 0.465 15 I N 4.101 124.733 120.570 0.103 0.000 2.310 15 I HA 0.198 4.353 4.170 -0.025 0.000 0.287 15 I C -0.199 175.952 176.117 0.056 0.000 1.073 15 I CA -0.451 60.900 61.300 0.086 0.000 1.216 15 I CB 0.690 38.722 38.000 0.053 0.000 1.415 15 I HN 0.638 nan 8.210 nan 0.000 0.480 16 E N 4.713 124.961 120.200 0.080 0.000 2.246 16 E HA -0.228 4.107 4.350 -0.025 0.000 0.211 16 E C 0.893 177.544 176.600 0.086 0.000 1.278 16 E CA 1.027 57.465 56.400 0.064 0.000 0.694 16 E CB -1.064 28.653 29.700 0.028 0.000 1.166 16 E HN 1.080 nan 8.360 nan 0.000 0.370 17 G N -0.020 108.881 108.800 0.168 0.000 2.729 17 G HA2 -0.386 3.559 3.960 -0.025 0.000 0.216 17 G HA3 -0.386 3.559 3.960 -0.025 0.000 0.216 17 G C 0.060 175.106 174.900 0.242 0.000 1.252 17 G CA 0.026 45.261 45.100 0.225 0.000 0.751 17 G HN 0.372 nan 8.290 nan 0.000 0.527 18 Q N 3.338 123.158 119.800 0.034 0.000 2.286 18 Q HA 0.411 4.736 4.340 -0.025 0.000 0.265 18 Q C -2.289 173.476 176.000 -0.391 0.000 1.080 18 Q CA -1.183 54.536 55.803 -0.141 0.000 0.906 18 Q CB 1.116 29.803 28.738 -0.086 0.000 1.227 18 Q HN 0.452 nan 8.270 nan 0.000 0.409 19 P HA 0.113 nan 4.420 nan 0.000 0.275 19 P C -0.786 176.262 177.300 -0.421 0.000 1.227 19 P CA -0.183 62.337 63.100 -0.967 0.000 0.781 19 P CB 1.189 32.267 31.700 -1.037 0.000 0.906 20 V N -1.093 118.632 119.914 -0.316 0.000 3.077 20 V HA 0.433 4.538 4.120 -0.025 0.000 0.299 20 V C -0.701 175.278 176.094 -0.191 0.000 1.276 20 V CA -1.125 61.051 62.300 -0.207 0.000 0.993 20 V CB 1.914 33.633 31.823 -0.173 0.000 1.076 20 V HN 0.350 nan 8.190 nan 0.000 0.434 21 E N 1.981 122.087 120.200 -0.156 0.000 2.129 21 E HA 0.528 4.863 4.350 -0.025 0.000 0.283 21 E C -0.209 176.277 176.600 -0.190 0.000 1.080 21 E CA -0.338 55.977 56.400 -0.143 0.000 0.867 21 E CB 1.668 31.313 29.700 -0.092 0.000 1.056 21 E HN 0.963 nan 8.360 nan 0.000 0.404 22 V N 1.721 121.469 119.914 -0.277 0.000 2.628 22 V HA 0.518 4.623 4.120 -0.025 0.000 0.306 22 V C -0.654 175.285 176.094 -0.259 0.000 1.045 22 V CA -1.236 60.835 62.300 -0.382 0.000 0.905 22 V CB 1.514 32.783 31.823 -0.923 0.000 0.997 22 V HN 0.461 nan 8.190 nan 0.000 0.436 23 L N 5.284 126.403 121.223 -0.173 0.000 2.276 23 L HA 0.534 4.859 4.340 -0.025 0.000 0.286 23 L C -0.257 176.573 176.870 -0.066 0.000 1.061 23 L CA -0.174 54.608 54.840 -0.097 0.000 0.807 23 L CB 0.796 42.823 42.059 -0.054 0.000 1.177 23 L HN 0.733 nan 8.230 nan 0.000 0.429 24 L N 5.148 126.319 121.223 -0.088 0.000 2.407 24 L HA 0.289 4.614 4.340 -0.025 0.000 0.282 24 L C -0.456 176.385 176.870 -0.050 0.000 1.110 24 L CA -0.024 54.776 54.840 -0.067 0.000 0.863 24 L CB 0.132 42.065 42.059 -0.211 0.000 1.207 24 L HN 0.597 nan 8.230 nan 0.000 0.454 25 D N 1.841 122.240 120.400 -0.002 0.000 2.469 25 D HA 0.116 4.741 4.640 -0.025 0.000 0.251 25 D C 1.079 177.371 176.300 -0.012 0.000 1.173 25 D CA -0.490 53.503 54.000 -0.012 0.000 0.882 25 D CB 1.573 42.375 40.800 0.003 0.000 1.129 25 D HN 0.529 nan 8.370 nan 0.000 0.549 26 T N 0.030 114.568 114.554 -0.026 0.000 3.163 26 T HA 0.094 4.429 4.350 -0.025 0.000 0.260 26 T C 1.503 176.191 174.700 -0.019 0.000 1.156 26 T CA 0.460 62.545 62.100 -0.024 0.000 1.072 26 T CB 0.082 68.933 68.868 -0.030 0.000 0.937 26 T HN 0.322 nan 8.240 nan 0.000 0.528 27 G N 0.217 109.007 108.800 -0.018 0.000 3.088 27 G HA2 0.562 4.507 3.960 -0.025 0.000 0.217 27 G HA3 0.562 4.507 3.960 -0.025 0.000 0.217 27 G C 0.323 175.215 174.900 -0.013 0.000 1.159 27 G CA -0.002 45.088 45.100 -0.017 0.000 0.760 27 G HN 0.783 nan 8.290 nan 0.000 0.550 28 A N 0.175 122.991 122.820 -0.007 0.000 2.318 28 A HA 0.576 4.881 4.320 -0.025 0.000 0.324 28 A C 0.481 178.064 177.584 -0.002 0.000 1.170 28 A CA -0.514 51.522 52.037 -0.002 0.000 0.810 28 A CB 1.164 20.171 19.000 0.011 0.000 1.198 28 A HN 0.012 nan 8.150 nan 0.000 0.484 29 D N 0.736 121.136 120.400 -0.000 0.000 2.194 29 D HA -0.008 4.617 4.640 -0.025 0.000 0.204 29 D C -0.222 176.075 176.300 -0.005 0.000 0.964 29 D CA 1.407 55.406 54.000 -0.001 0.000 0.846 29 D CB 0.315 41.118 40.800 0.005 0.000 0.962 29 D HN 0.605 nan 8.370 nan 0.000 0.490 30 D N -0.646 119.755 120.400 0.001 0.000 2.450 30 D HA 0.356 4.981 4.640 -0.025 0.000 0.238 30 D C -0.561 175.747 176.300 0.013 0.000 1.020 30 D CA -0.492 53.510 54.000 0.002 0.000 1.010 30 D CB 1.710 42.521 40.800 0.019 0.000 1.342 30 D HN -0.302 nan 8.370 nan 0.000 0.530 31 S N 0.046 115.753 115.700 0.012 0.000 2.454 31 S HA 0.658 5.113 4.470 -0.025 0.000 0.306 31 S C -0.080 174.574 174.600 0.090 0.000 1.100 31 S CA -0.706 57.531 58.200 0.062 0.000 1.087 31 S CB 0.799 63.991 63.200 -0.012 0.000 1.019 31 S HN 0.229 nan 8.310 nan 0.000 0.480 32 I N 2.870 123.506 120.570 0.111 0.000 2.533 32 I HA 0.660 4.815 4.170 -0.025 0.000 0.290 32 I C -0.523 175.643 176.117 0.082 0.000 1.056 32 I CA -1.082 60.270 61.300 0.086 0.000 1.057 32 I CB 1.880 39.913 38.000 0.055 0.000 1.240 32 I HN 0.466 nan 8.210 nan 0.000 0.423 33 V N 3.055 123.010 119.914 0.068 0.000 3.130 33 V HA 1.028 5.133 4.120 -0.025 0.000 0.310 33 V C -1.123 174.980 176.094 0.015 0.000 1.158 33 V CA -0.309 62.013 62.300 0.036 0.000 1.029 33 V CB 2.078 33.928 31.823 0.046 0.000 1.057 33 V HN 0.953 nan 8.190 nan 0.000 0.436 34 A N 1.168 123.985 122.820 -0.006 0.000 2.527 34 A HA 0.900 5.205 4.320 -0.025 0.000 0.293 34 A C 0.565 178.133 177.584 -0.027 0.000 1.117 34 A CA -0.360 51.670 52.037 -0.013 0.000 0.723 34 A CB 1.183 20.175 19.000 -0.012 0.000 1.313 34 A HN 2.852 nan 8.150 nan 0.000 0.411 35 G N -0.157 108.627 108.800 -0.027 0.000 2.351 35 G HA2 0.004 3.949 3.960 -0.025 0.000 0.297 35 G HA3 0.004 3.949 3.960 -0.025 0.000 0.297 35 G C -0.477 174.395 174.900 -0.046 0.000 1.054 35 G CA 0.549 45.629 45.100 -0.034 0.000 1.123 35 G HN 1.119 nan 8.290 nan 0.000 0.512 36 I N -0.398 120.143 120.570 -0.048 0.000 2.667 36 I HA 0.517 4.672 4.170 -0.025 0.000 0.288 36 I C 0.114 176.183 176.117 -0.079 0.000 1.267 36 I CA -0.845 60.414 61.300 -0.068 0.000 1.055 36 I CB 1.340 39.295 38.000 -0.074 0.000 1.294 36 I HN 0.509 nan 8.210 nan 0.000 0.429 37 E N 6.673 126.831 120.200 -0.071 0.000 1.998 37 E HA 0.456 4.791 4.350 -0.025 0.000 0.257 37 E C 0.692 177.229 176.600 -0.106 0.000 1.038 37 E CA -0.272 56.092 56.400 -0.060 0.000 0.869 37 E CB 0.176 29.864 29.700 -0.020 0.000 1.135 37 E HN 0.646 nan 8.360 nan 0.000 0.430 38 L N 0.869 121.942 121.223 -0.250 0.000 2.156 38 L HA 0.329 4.654 4.340 -0.025 0.000 0.208 38 L C 1.478 178.293 176.870 -0.092 0.000 1.095 38 L CA 1.126 55.733 54.840 -0.389 0.000 0.770 38 L CB -0.159 41.192 42.059 -1.180 0.000 0.914 38 L HN 0.813 nan 8.230 nan 0.000 0.439 39 G N -0.719 108.174 108.800 0.156 0.000 2.353 39 G HA2 -0.137 3.808 3.960 -0.025 0.000 0.424 39 G HA3 -0.137 3.808 3.960 -0.025 0.000 0.424 39 G C -0.891 174.295 174.900 0.476 0.000 1.320 39 G CA -0.649 44.611 45.100 0.267 0.000 0.995 39 G HN 0.010 nan 8.290 nan 0.000 0.580 40 N N 0.612 119.489 118.700 0.295 0.000 2.451 40 N HA 0.241 4.966 4.740 -0.025 0.000 0.264 40 N C 0.762 176.201 175.510 -0.118 0.000 1.167 40 N CA 0.656 53.807 53.050 0.169 0.000 0.898 40 N CB 0.137 38.671 38.487 0.079 0.000 1.176 40 N HN 0.956 nan 8.380 nan 0.000 0.507 41 N N 0.658 119.400 118.700 0.070 0.000 2.908 41 N HA 0.257 4.982 4.740 -0.025 0.000 0.316 41 N C -0.595 174.864 175.510 -0.085 0.000 1.619 41 N CA -0.580 52.463 53.050 -0.012 0.000 1.045 41 N CB -0.203 38.388 38.487 0.174 0.000 1.357 41 N HN 0.294 nan 8.380 nan 0.000 0.501 42 Y N -2.726 117.428 120.300 -0.242 0.000 2.669 42 Y HA 0.871 5.406 4.550 -0.025 0.000 0.335 42 Y C -0.274 175.483 175.900 -0.238 0.000 1.116 42 Y CA -1.987 55.861 58.100 -0.420 0.000 1.081 42 Y CB 0.871 38.835 38.460 -0.827 0.000 1.297 42 Y HN -0.042 nan 8.280 nan 0.000 0.484 43 S N 2.686 118.408 115.700 0.036 0.000 2.532 43 S HA 0.593 5.048 4.470 -0.025 0.000 0.299 43 S C -2.991 171.636 174.600 0.045 0.000 1.105 43 S CA -1.390 56.831 58.200 0.035 0.000 1.018 43 S CB 2.005 65.200 63.200 -0.008 0.000 1.021 43 S HN 0.523 nan 8.310 nan 0.000 0.483 44 P HA 0.507 nan 4.420 nan 0.000 0.284 44 P C -1.376 175.926 177.300 0.003 0.000 1.258 44 P CA -0.676 62.433 63.100 0.015 0.000 0.824 44 P CB 0.749 32.470 31.700 0.034 0.000 1.038 45 K N 1.276 121.675 120.400 -0.002 0.000 2.625 45 K HA 0.440 4.745 4.320 -0.025 0.000 0.284 45 K C -0.578 176.037 176.600 0.025 0.000 0.984 45 K CA -0.959 55.332 56.287 0.007 0.000 0.865 45 K CB 1.163 33.671 32.500 0.013 0.000 1.468 45 K HN 0.430 nan 8.250 nan 0.000 0.407 46 I N -0.255 120.331 120.570 0.027 0.000 2.282 46 I HA 0.349 4.504 4.170 -0.025 0.000 0.290 46 I C -0.017 176.199 176.117 0.165 0.000 1.090 46 I CA -0.914 60.426 61.300 0.066 0.000 1.231 46 I CB 1.108 39.075 38.000 -0.056 0.000 1.434 46 I HN 0.414 nan 8.210 nan 0.000 0.487 47 V N 5.203 125.247 119.914 0.216 0.000 2.612 47 V HA 0.979 5.084 4.120 -0.025 0.000 0.301 47 V C 0.278 176.539 176.094 0.279 0.000 1.046 47 V CA 0.192 62.623 62.300 0.218 0.000 0.946 47 V CB 1.355 33.239 31.823 0.103 0.000 1.003 47 V HN 0.857 nan 8.190 nan 0.000 0.459 48 G N 2.420 111.274 108.800 0.091 0.000 2.537 48 G HA2 0.893 4.838 3.960 -0.025 0.000 0.308 48 G HA3 0.893 4.838 3.960 -0.025 0.000 0.308 48 G C -0.312 174.349 174.900 -0.399 0.000 1.237 48 G CA -0.291 44.416 45.100 -0.655 0.000 0.968 48 G HN 1.591 nan 8.290 nan 0.000 0.481 49 G N -1.058 107.456 108.800 -0.476 0.000 2.510 49 G HA2 0.393 4.338 3.960 -0.025 0.000 0.277 49 G HA3 0.393 4.338 3.960 -0.025 0.000 0.277 49 G C -1.134 173.632 174.900 -0.222 0.000 1.223 49 G CA -0.772 44.179 45.100 -0.248 0.000 0.887 49 G HN 0.572 nan 8.290 nan 0.000 0.485 50 I N 2.055 122.543 120.570 -0.137 0.000 2.598 50 I HA 0.347 4.502 4.170 -0.025 0.000 0.284 50 I C 1.664 177.718 176.117 -0.105 0.000 1.140 50 I CA 2.227 63.465 61.300 -0.103 0.000 1.420 50 I CB 0.186 38.147 38.000 -0.066 0.000 1.387 50 I HN 1.626 nan 8.210 nan 0.000 0.553 51 G N 4.237 112.981 108.800 -0.094 0.000 2.194 51 G HA2 -0.063 3.882 3.960 -0.025 0.000 0.236 51 G HA3 -0.063 3.882 3.960 -0.025 0.000 0.236 51 G C 0.603 175.453 174.900 -0.083 0.000 0.987 51 G CA 0.050 45.107 45.100 -0.071 0.000 0.635 51 G HN 1.554 nan 8.290 nan 0.000 0.520 52 G N -1.205 107.495 108.800 -0.166 0.000 2.337 52 G HA2 0.352 4.297 3.960 -0.025 0.000 0.197 52 G HA3 0.352 4.297 3.960 -0.025 0.000 0.197 52 G C -0.364 174.248 174.900 -0.481 0.000 1.238 52 G CA -0.128 44.833 45.100 -0.231 0.000 1.119 52 G HN 1.072 nan 8.290 nan 0.000 0.514 53 F N 1.077 121.026 119.950 -0.001 0.000 2.403 53 F HA 0.844 5.357 4.527 -0.023 0.000 0.326 53 F C 1.112 176.911 175.800 -0.002 0.000 1.081 53 F CA 0.079 58.078 58.000 -0.002 0.000 1.041 53 F CB 1.643 40.642 39.000 -0.002 0.000 1.234 53 F HN 0.683 nan 8.300 nan 0.000 0.503 54 I N -1.260 119.434 120.570 0.206 0.000 3.006 54 I HA 0.511 4.666 4.170 -0.025 0.000 0.306 54 I C -1.552 174.636 176.117 0.119 0.000 1.250 54 I CA -1.033 60.334 61.300 0.112 0.000 0.996 54 I CB 2.446 40.477 38.000 0.051 0.000 1.261 54 I HN 0.380 nan 8.210 nan 0.000 0.442 55 N N 2.216 120.957 118.700 0.068 0.000 2.456 55 N HA 0.655 5.380 4.740 -0.025 0.000 0.296 55 N C -0.971 174.552 175.510 0.021 0.000 1.102 55 N CA -0.302 52.772 53.050 0.040 0.000 0.924 55 N CB 2.202 40.698 38.487 0.015 0.000 1.186 55 N HN 0.852 nan 8.380 nan 0.000 0.492 56 T N -1.789 112.770 114.554 0.008 0.000 2.843 56 T HA 0.481 4.815 4.350 -0.025 0.000 0.302 56 T C -0.489 174.180 174.700 -0.052 0.000 1.232 56 T CA -0.849 61.248 62.100 -0.006 0.000 1.009 56 T CB 1.148 70.032 68.868 0.027 0.000 1.254 56 T HN 0.172 nan 8.240 nan 0.000 0.504 57 L N 1.261 122.437 121.223 -0.078 0.000 2.272 57 L HA 0.530 4.855 4.340 -0.025 0.000 0.289 57 L C 0.360 177.154 176.870 -0.128 0.000 1.032 57 L CA -0.720 53.984 54.840 -0.226 0.000 0.810 57 L CB 1.420 43.169 42.059 -0.518 0.000 1.205 57 L HN 0.759 nan 8.230 nan 0.000 0.422 58 E N 2.882 122.998 120.200 -0.139 0.000 2.197 58 E HA 0.293 4.628 4.350 -0.025 0.000 0.281 58 E C -1.724 174.798 176.600 -0.130 0.000 0.995 58 E CA -0.568 55.805 56.400 -0.045 0.000 0.808 58 E CB 0.981 30.678 29.700 -0.005 0.000 1.093 58 E HN 0.376 nan 8.360 nan 0.000 0.394 59 Y N 3.283 123.624 120.300 0.068 0.000 2.426 59 Y HA 0.272 4.820 4.550 -0.004 0.000 0.325 59 Y C 0.051 175.976 175.900 0.041 0.000 0.989 59 Y CA -0.834 57.309 58.100 0.072 0.000 1.284 59 Y CB 1.296 39.797 38.460 0.069 0.000 1.104 59 Y HN 0.257 nan 8.280 nan 0.000 0.481 60 K N 1.652 122.146 120.400 0.157 0.000 2.202 60 K HA 0.093 4.398 4.320 -0.025 0.000 0.264 60 K C 0.690 177.344 176.600 0.090 0.000 1.010 60 K CA -0.219 56.123 56.287 0.093 0.000 0.940 60 K CB 0.489 33.021 32.500 0.053 0.000 0.983 60 K HN 0.868 nan 8.250 nan 0.000 0.475 61 N N -0.041 118.692 118.700 0.055 0.000 2.741 61 N HA -0.192 4.533 4.740 -0.025 0.000 0.251 61 N C -0.619 174.914 175.510 0.039 0.000 1.112 61 N CA -0.210 52.864 53.050 0.039 0.000 0.750 61 N CB -0.505 38.003 38.487 0.035 0.000 1.119 61 N HN 0.187 nan 8.380 nan 0.000 0.561 62 V N 1.191 121.132 119.914 0.045 0.000 2.999 62 V HA 0.003 4.108 4.120 -0.025 0.000 0.307 62 V C 0.799 176.906 176.094 0.021 0.000 1.084 62 V CA 0.765 63.084 62.300 0.031 0.000 1.155 62 V CB 1.194 33.029 31.823 0.020 0.000 0.975 62 V HN 0.350 nan 8.190 nan 0.000 0.490 63 E N 3.574 123.789 120.200 0.026 0.000 2.191 63 E HA 0.758 5.093 4.350 -0.025 0.000 0.278 63 E C -1.139 175.492 176.600 0.052 0.000 0.972 63 E CA -0.658 55.761 56.400 0.031 0.000 0.804 63 E CB 1.686 31.404 29.700 0.031 0.000 1.110 63 E HN 0.505 nan 8.360 nan 0.000 0.394 64 I N 1.493 122.097 120.570 0.056 0.000 2.934 64 I HA 0.609 4.764 4.170 -0.025 0.000 0.306 64 I C -0.603 175.578 176.117 0.106 0.000 1.110 64 I CA -0.627 60.736 61.300 0.106 0.000 1.019 64 I CB 2.379 40.435 38.000 0.094 0.000 1.227 64 I HN 0.815 nan 8.210 nan 0.000 0.434 65 E N 3.846 124.137 120.200 0.151 0.000 2.281 65 E HA 0.710 5.045 4.350 -0.025 0.000 0.266 65 E C -1.464 175.244 176.600 0.179 0.000 0.893 65 E CA -0.662 55.814 56.400 0.126 0.000 0.798 65 E CB 1.869 31.616 29.700 0.077 0.000 1.245 65 E HN 0.609 nan 8.360 nan 0.000 0.410 66 V N -0.099 119.914 119.914 0.165 0.000 2.711 66 V HA 0.668 4.772 4.120 -0.025 0.000 0.304 66 V C 0.686 176.863 176.094 0.139 0.000 1.097 66 V CA -0.967 61.439 62.300 0.176 0.000 0.906 66 V CB 0.948 32.928 31.823 0.260 0.000 1.015 66 V HN 1.260 nan 8.190 nan 0.000 0.427 67 L N 2.104 123.404 121.223 0.129 0.000 3.717 67 L HA -0.263 4.062 4.340 -0.025 0.000 0.414 67 L C 0.785 177.709 176.870 0.091 0.000 1.228 67 L CA 0.873 55.788 54.840 0.125 0.000 0.918 67 L CB -1.873 40.282 42.059 0.161 0.000 1.865 67 L HN 1.167 nan 8.230 nan 0.000 0.922 68 N N -1.906 116.835 118.700 0.068 0.000 2.754 68 N HA -0.181 4.544 4.740 -0.025 0.000 0.248 68 N C -0.337 175.200 175.510 0.044 0.000 1.093 68 N CA 1.219 54.295 53.050 0.044 0.000 0.699 68 N CB -0.381 38.125 38.487 0.032 0.000 1.016 68 N HN 0.463 nan 8.380 nan 0.000 0.552 69 K N 0.228 120.661 120.400 0.055 0.000 2.469 69 K HA 0.547 4.852 4.320 -0.025 0.000 0.254 69 K C -0.859 175.770 176.600 0.047 0.000 0.939 69 K CA -0.720 55.595 56.287 0.046 0.000 0.812 69 K CB 1.476 34.004 32.500 0.046 0.000 1.301 69 K HN 0.022 nan 8.250 nan 0.000 0.433 70 K N 0.790 121.210 120.400 0.033 0.000 2.221 70 K HA 0.875 5.180 4.320 -0.025 0.000 0.258 70 K C -0.598 176.016 176.600 0.023 0.000 0.944 70 K CA -0.889 55.418 56.287 0.033 0.000 0.823 70 K CB 1.456 33.970 32.500 0.023 0.000 1.113 70 K HN 0.438 nan 8.250 nan 0.000 0.431 71 V N 0.614 120.540 119.914 0.020 0.000 3.206 71 V HA 0.744 4.849 4.120 -0.025 0.000 0.305 71 V C -1.215 174.876 176.094 -0.004 0.000 1.257 71 V CA -1.295 61.005 62.300 0.000 0.000 1.057 71 V CB 2.013 33.827 31.823 -0.016 0.000 1.075 71 V HN 0.576 nan 8.190 nan 0.000 0.443 72 R N 1.060 121.553 120.500 -0.012 0.000 2.513 72 R HA 0.890 5.215 4.340 -0.025 0.000 0.301 72 R C -0.718 175.568 176.300 -0.023 0.000 0.968 72 R CA -0.044 56.051 56.100 -0.008 0.000 0.872 72 R CB 1.731 32.032 30.300 0.002 0.000 1.177 72 R HN 1.667 nan 8.270 nan 0.000 0.444 73 A N 1.419 124.222 122.820 -0.028 0.000 2.586 73 A HA 0.518 4.823 4.320 -0.025 0.000 0.290 73 A C -0.728 176.843 177.584 -0.020 0.000 1.086 73 A CA -0.708 51.304 52.037 -0.041 0.000 0.665 73 A CB 1.450 20.391 19.000 -0.098 0.000 1.279 73 A HN 0.482 nan 8.150 nan 0.000 0.423 74 T N 1.079 115.626 114.554 -0.012 0.000 2.930 74 T HA 0.503 4.838 4.350 -0.025 0.000 0.306 74 T C -0.047 174.661 174.700 0.013 0.000 1.045 74 T CA 0.581 62.695 62.100 0.024 0.000 1.134 74 T CB -0.072 68.810 68.868 0.023 0.000 0.961 74 T HN 0.429 nan 8.240 nan 0.000 0.545 75 I N 2.407 123.021 120.570 0.074 0.000 2.610 75 I HA 0.293 4.448 4.170 -0.025 0.000 0.289 75 I C -0.523 175.690 176.117 0.160 0.000 1.163 75 I CA -0.691 60.659 61.300 0.082 0.000 1.044 75 I CB 2.108 40.144 38.000 0.060 0.000 1.251 75 I HN 0.462 nan 8.210 nan 0.000 0.424 76 M N 4.295 123.970 119.600 0.125 0.000 2.423 76 M HA 0.440 4.905 4.480 -0.025 0.000 0.335 76 M C -0.385 175.996 176.300 0.135 0.000 1.177 76 M CA -0.290 55.092 55.300 0.136 0.000 1.038 76 M CB 2.090 34.738 32.600 0.081 0.000 1.641 76 M HN 0.415 nan 8.290 nan 0.000 0.455 77 T N 1.444 116.087 114.554 0.149 0.000 2.829 77 T HA 0.837 5.172 4.350 -0.025 0.000 0.280 77 T C -0.190 174.541 174.700 0.051 0.000 0.999 77 T CA -0.562 61.600 62.100 0.102 0.000 0.983 77 T CB 1.751 70.716 68.868 0.163 0.000 0.968 77 T HN 0.933 nan 8.240 nan 0.000 0.446 78 G N 1.227 110.044 108.800 0.030 0.000 2.313 78 G HA2 0.304 4.249 3.960 -0.025 0.000 0.296 78 G HA3 0.304 4.249 3.960 -0.025 0.000 0.296 78 G C -1.501 173.404 174.900 0.010 0.000 1.356 78 G CA -0.818 44.291 45.100 0.015 0.000 0.833 78 G HN 0.483 nan 8.290 nan 0.000 0.552 79 D N 0.856 121.260 120.400 0.007 0.000 2.662 79 D HA 0.355 4.980 4.640 -0.025 0.000 0.228 79 D C 0.479 176.779 176.300 0.001 0.000 1.090 79 D CA 0.544 54.546 54.000 0.002 0.000 1.118 79 D CB -0.130 40.672 40.800 0.002 0.000 1.129 79 D HN 0.439 nan 8.370 nan 0.000 0.472 80 T N 1.164 115.718 114.554 0.001 0.000 2.795 80 T HA 0.346 4.681 4.350 -0.025 0.000 0.282 80 T C -1.420 173.275 174.700 -0.009 0.000 0.980 80 T CA -1.807 60.292 62.100 -0.002 0.000 1.012 80 T CB 1.574 70.445 68.868 0.005 0.000 0.936 80 T HN 0.094 nan 8.240 nan 0.000 0.457 81 P HA 0.206 nan 4.420 nan 0.000 0.233 81 P C 0.021 177.309 177.300 -0.019 0.000 1.167 81 P CA 0.237 63.328 63.100 -0.015 0.000 0.770 81 P CB 0.269 31.960 31.700 -0.015 0.000 0.837 82 I N -0.051 120.507 120.570 -0.020 0.000 2.644 82 I HA 0.282 4.437 4.170 -0.025 0.000 0.291 82 I C -1.036 175.065 176.117 -0.027 0.000 1.180 82 I CA -1.159 60.124 61.300 -0.028 0.000 1.040 82 I CB 1.893 39.878 38.000 -0.025 0.000 1.255 82 I HN -0.317 nan 8.210 nan 0.000 0.422 83 N N 7.448 126.121 118.700 -0.044 0.000 2.492 83 N HA 0.396 5.121 4.740 -0.025 0.000 0.262 83 N C -0.884 174.607 175.510 -0.031 0.000 1.202 83 N CA 0.367 53.393 53.050 -0.041 0.000 0.926 83 N CB 0.962 39.394 38.487 -0.091 0.000 1.078 83 N HN 0.445 nan 8.380 nan 0.000 0.454 84 I N 1.933 122.530 120.570 0.045 0.000 2.465 84 I HA 0.304 4.459 4.170 -0.025 0.000 0.291 84 I C -0.822 175.488 176.117 0.322 0.000 1.014 84 I CA -0.672 60.688 61.300 0.102 0.000 1.093 84 I CB 1.354 39.393 38.000 0.065 0.000 1.267 84 I HN 0.164 nan 8.210 nan 0.000 0.431 85 F N 4.162 124.093 119.950 -0.032 0.000 2.325 85 F HA 0.536 5.049 4.527 -0.024 0.000 0.369 85 F C 0.775 176.552 175.800 -0.038 0.000 1.095 85 F CA -1.107 56.874 58.000 -0.033 0.000 1.082 85 F CB 1.267 40.242 39.000 -0.042 0.000 1.289 85 F HN 0.424 nan 8.300 nan 0.000 0.462 86 G N 3.052 111.898 108.800 0.077 0.000 2.525 86 G HA2 0.258 4.203 3.960 -0.025 0.000 0.287 86 G HA3 0.258 4.203 3.960 -0.025 0.000 0.287 86 G C 0.972 175.855 174.900 -0.028 0.000 1.350 86 G CA -0.634 44.476 45.100 0.015 0.000 1.039 86 G HN 0.580 nan 8.290 nan 0.000 0.513 87 R N 0.124 120.609 120.500 -0.026 0.000 2.200 87 R HA -0.131 4.193 4.340 -0.025 0.000 0.234 87 R C 2.292 178.562 176.300 -0.051 0.000 1.127 87 R CA 1.376 57.456 56.100 -0.033 0.000 0.989 87 R CB -0.107 30.179 30.300 -0.023 0.000 0.869 87 R HN 0.669 nan 8.270 nan 0.000 0.459 88 N N 1.289 119.949 118.700 -0.067 0.000 2.142 88 N HA -0.162 4.563 4.740 -0.025 0.000 0.186 88 N C 1.586 177.025 175.510 -0.119 0.000 1.023 88 N CA 1.466 54.468 53.050 -0.080 0.000 0.852 88 N CB -0.331 38.113 38.487 -0.073 0.000 0.998 88 N HN 0.268 nan 8.380 nan 0.000 0.424 89 I N 0.437 120.895 120.570 -0.187 0.000 2.716 89 I HA -0.047 4.108 4.170 -0.025 0.000 0.259 89 I C 2.134 178.170 176.117 -0.135 0.000 1.172 89 I CA 0.290 61.437 61.300 -0.254 0.000 1.478 89 I CB -0.087 37.541 38.000 -0.621 0.000 1.104 89 I HN 0.008 nan 8.210 nan 0.000 0.439 90 L N 0.535 121.710 121.223 -0.081 0.000 2.027 90 L HA -0.178 4.147 4.340 -0.025 0.000 0.206 90 L C 2.829 179.680 176.870 -0.030 0.000 1.074 90 L CA 2.004 56.822 54.840 -0.038 0.000 0.745 90 L CB -1.231 40.810 42.059 -0.029 0.000 0.898 90 L HN 0.378 nan 8.230 nan 0.000 0.433 91 T N -2.532 112.001 114.554 -0.035 0.000 3.007 91 T HA -0.027 4.308 4.350 -0.025 0.000 0.270 91 T C 1.787 176.472 174.700 -0.025 0.000 1.107 91 T CA 0.809 62.895 62.100 -0.025 0.000 1.118 91 T CB -0.177 68.676 68.868 -0.025 0.000 0.889 91 T HN 0.304 nan 8.240 nan 0.000 0.506 92 A N 0.851 123.648 122.820 -0.039 0.000 2.067 92 A HA 0.418 4.723 4.320 -0.025 0.000 0.217 92 A C 2.092 179.666 177.584 -0.017 0.000 1.156 92 A CA 0.568 52.584 52.037 -0.035 0.000 0.683 92 A CB -0.441 18.525 19.000 -0.058 0.000 0.808 92 A HN 0.564 nan 8.150 nan 0.000 0.455 93 L N -1.727 119.491 121.223 -0.009 0.000 2.664 93 L HA 0.311 4.636 4.340 -0.025 0.000 0.233 93 L C 1.323 178.204 176.870 0.019 0.000 1.113 93 L CA 0.534 55.382 54.840 0.013 0.000 0.896 93 L CB 0.316 42.392 42.059 0.029 0.000 1.163 93 L HN 0.461 nan 8.230 nan 0.000 0.497 94 G N 1.232 110.039 108.800 0.010 0.000 2.256 94 G HA2 -0.304 3.641 3.960 -0.025 0.000 0.272 94 G HA3 -0.304 3.641 3.960 -0.025 0.000 0.272 94 G C -0.058 174.853 174.900 0.020 0.000 1.076 94 G CA 0.092 45.200 45.100 0.013 0.000 0.882 94 G HN 0.210 nan 8.290 nan 0.000 0.497 95 M N 0.756 120.364 119.600 0.014 0.000 2.342 95 M HA 0.635 5.100 4.480 -0.025 0.000 0.332 95 M C 0.716 177.020 176.300 0.007 0.000 1.166 95 M CA 0.152 55.462 55.300 0.017 0.000 1.086 95 M CB 1.378 33.979 32.600 0.001 0.000 1.541 95 M HN 0.815 nan 8.290 nan 0.000 0.462 96 S N 2.948 118.655 115.700 0.012 0.000 2.638 96 S HA 0.651 5.106 4.470 -0.025 0.000 0.274 96 S C -1.601 173.001 174.600 0.004 0.000 1.157 96 S CA -1.091 57.112 58.200 0.004 0.000 0.826 96 S CB 1.473 64.678 63.200 0.009 0.000 1.139 96 S HN 0.597 nan 8.310 nan 0.000 0.474 97 L N 2.348 123.569 121.223 -0.003 0.000 2.295 97 L HA 0.673 4.998 4.340 -0.025 0.000 0.285 97 L C -0.909 175.960 176.870 -0.002 0.000 1.035 97 L CA -0.144 54.692 54.840 -0.007 0.000 0.806 97 L CB 0.745 42.794 42.059 -0.017 0.000 1.214 97 L HN 0.972 nan 8.230 nan 0.000 0.426 98 N N 3.669 122.370 118.700 0.001 0.000 2.577 98 N HA 0.796 5.521 4.740 -0.025 0.000 0.285 98 N C -1.223 174.284 175.510 -0.005 0.000 1.309 98 N CA -0.687 52.364 53.050 0.002 0.000 0.798 98 N CB 1.731 40.224 38.487 0.010 0.000 1.463 98 N HN 0.399 nan 8.380 nan 0.000 0.518 99 L N 0.000 121.220 121.223 -0.005 0.000 2.949 99 L HA 0.000 4.325 4.340 -0.025 0.000 0.249 99 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 99 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502