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 1ue6_1_D DATA FIRST_RESID 3 DATA SEQUENCE GDTTITIVGN LTADPELRFT PSGAAVANFT VASTPRIYXX XXXXXXXXEA DATA SEQUENCE LFLRCNIWRE AAENVAESLT RGARVIVSGR LKQRSFETRX XXKRTVIEVE DATA SEQUENCE VDEIGPSLRY ATAKVNK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.899 174.900 -0.002 0.000 0.946 3 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 4 D N 0.925 121.324 120.400 -0.002 0.000 2.396 4 D HA 0.211 4.851 4.640 -0.000 0.000 0.255 4 D C 0.113 176.414 176.300 0.001 0.000 1.224 4 D CA 0.880 54.880 54.000 -0.001 0.000 0.894 4 D CB 0.187 40.986 40.800 -0.001 0.000 0.939 4 D HN 0.199 nan 8.370 nan 0.000 0.506 5 T N 0.276 114.831 114.554 0.001 0.000 3.348 5 T HA 0.236 4.586 4.350 -0.000 0.000 0.328 5 T C -0.390 174.313 174.700 0.005 0.000 0.913 5 T CA -0.735 61.367 62.100 0.003 0.000 1.043 5 T CB 1.427 70.298 68.868 0.004 0.000 1.021 5 T HN 0.007 nan 8.240 nan 0.000 0.461 6 T N 1.768 116.325 114.554 0.006 0.000 2.841 6 T HA 0.829 5.179 4.350 -0.000 0.000 0.285 6 T C -0.481 174.224 174.700 0.008 0.000 0.991 6 T CA -0.806 61.299 62.100 0.007 0.000 0.966 6 T CB 1.638 70.510 68.868 0.006 0.000 0.962 6 T HN 0.564 nan 8.240 nan 0.000 0.438 7 I N 1.611 122.187 120.570 0.011 0.000 2.828 7 I HA 0.670 4.840 4.170 -0.000 0.000 0.302 7 I C -1.209 174.916 176.117 0.013 0.000 1.101 7 I CA -0.619 60.687 61.300 0.011 0.000 1.031 7 I CB 2.434 40.441 38.000 0.011 0.000 1.231 7 I HN 0.740 nan 8.210 nan 0.000 0.427 8 T N 7.141 121.702 114.554 0.011 0.000 2.840 8 T HA 0.591 4.941 4.350 -0.000 0.000 0.287 8 T C -0.550 174.157 174.700 0.011 0.000 0.991 8 T CA -0.271 61.836 62.100 0.012 0.000 0.964 8 T CB 1.064 69.936 68.868 0.007 0.000 0.954 8 T HN 0.296 nan 8.240 nan 0.000 0.438 9 I N 2.257 122.837 120.570 0.016 0.000 2.603 9 I HA 0.738 4.908 4.170 -0.000 0.000 0.300 9 I C -0.711 175.413 176.117 0.010 0.000 1.017 9 I CA -1.292 60.016 61.300 0.014 0.000 1.098 9 I CB 2.154 40.167 38.000 0.023 0.000 1.279 9 I HN 0.222 nan 8.210 nan 0.000 0.437 10 V N 3.346 123.261 119.914 0.001 0.000 2.569 10 V HA 0.915 5.035 4.120 -0.000 0.000 0.301 10 V C 0.058 176.147 176.094 -0.008 0.000 1.044 10 V CA -0.237 62.060 62.300 -0.005 0.000 0.874 10 V CB 1.462 33.277 31.823 -0.013 0.000 1.002 10 V HN 1.071 nan 8.190 nan 0.000 0.424 11 G N 3.652 112.447 108.800 -0.008 0.000 2.441 11 G HA2 0.378 4.338 3.960 -0.000 0.000 0.294 11 G HA3 0.378 4.338 3.960 -0.000 0.000 0.294 11 G C -1.910 172.978 174.900 -0.020 0.000 1.393 11 G CA -0.819 44.268 45.100 -0.023 0.000 0.796 11 G HN 0.468 nan 8.290 nan 0.000 0.494 12 N N -0.126 118.550 118.700 -0.039 0.000 2.492 12 N HA 0.361 5.101 4.740 -0.000 0.000 0.289 12 N C 1.223 176.713 175.510 -0.033 0.000 1.133 12 N CA -0.710 52.321 53.050 -0.031 0.000 0.961 12 N CB 2.054 40.524 38.487 -0.028 0.000 1.186 12 N HN 0.344 nan 8.380 nan 0.000 0.493 13 L N 0.716 121.926 121.223 -0.022 0.000 2.622 13 L HA -0.141 4.199 4.340 -0.000 0.000 0.233 13 L C 1.369 178.256 176.870 0.029 0.000 1.156 13 L CA 0.562 55.404 54.840 0.004 0.000 0.866 13 L CB -1.021 41.005 42.059 -0.054 0.000 0.980 13 L HN 0.919 nan 8.230 nan 0.000 0.448 14 T N -3.148 111.411 114.554 0.009 0.000 12.996 14 T HA -0.407 3.943 4.350 -0.000 0.000 0.419 14 T C 0.526 175.254 174.700 0.047 0.000 1.441 14 T CA 1.033 63.158 62.100 0.041 0.000 2.368 14 T CB -1.236 67.687 68.868 0.091 0.000 2.821 14 T HN 0.507 nan 8.240 nan 0.000 0.685 15 A N 1.947 124.800 122.820 0.055 0.000 2.430 15 A HA 0.695 5.015 4.320 -0.000 0.000 0.300 15 A C -0.878 176.722 177.584 0.026 0.000 1.124 15 A CA -0.236 51.826 52.037 0.042 0.000 0.766 15 A CB 1.332 20.364 19.000 0.053 0.000 1.328 15 A HN 0.625 nan 8.150 nan 0.000 0.424 16 D N 2.198 122.604 120.400 0.010 0.000 2.443 16 D HA 0.342 4.982 4.640 -0.000 0.000 0.239 16 D C -2.111 174.192 176.300 0.004 0.000 1.136 16 D CA 0.114 54.107 54.000 -0.012 0.000 0.879 16 D CB 0.371 41.164 40.800 -0.012 0.000 1.195 16 D HN 0.296 nan 8.370 nan 0.000 0.443 17 P HA 0.024 nan 4.420 nan 0.000 0.267 17 P C -0.802 176.513 177.300 0.024 0.000 1.205 17 P CA -0.057 63.061 63.100 0.030 0.000 0.765 17 P CB 0.600 32.253 31.700 -0.078 0.000 0.828 18 E N 2.523 122.749 120.200 0.043 0.000 2.152 18 E HA 0.223 4.573 4.350 -0.000 0.000 0.285 18 E C -0.335 176.239 176.600 -0.043 0.000 1.043 18 E CA -0.653 55.747 56.400 0.000 0.000 0.839 18 E CB 0.624 30.323 29.700 -0.002 0.000 1.069 18 E HN 0.349 nan 8.360 nan 0.000 0.399 19 L N 4.257 125.443 121.223 -0.061 0.000 2.264 19 L HA 0.462 4.802 4.340 -0.000 0.000 0.289 19 L C -0.535 176.232 176.870 -0.172 0.000 1.044 19 L CA -0.187 54.566 54.840 -0.146 0.000 0.807 19 L CB 0.795 42.783 42.059 -0.119 0.000 1.192 19 L HN 0.515 nan 8.230 nan 0.000 0.425 20 R N 4.122 124.437 120.500 -0.308 0.000 2.836 20 R HA 0.687 5.027 4.340 -0.000 0.000 0.269 20 R C -1.747 174.284 176.300 -0.448 0.000 1.010 20 R CA -0.459 55.512 56.100 -0.215 0.000 0.930 20 R CB 1.434 31.676 30.300 -0.096 0.000 1.218 20 R HN 0.348 nan 8.270 nan 0.000 0.473 21 F N -0.048 119.891 119.950 -0.019 0.000 2.575 21 F HA 0.849 5.376 4.527 -0.000 0.000 0.330 21 F C 0.841 176.655 175.800 0.023 0.000 1.056 21 F CA 0.097 58.100 58.000 0.004 0.000 0.964 21 F CB 2.237 41.245 39.000 0.014 0.000 1.258 21 F HN 0.694 nan 8.300 nan 0.000 0.484 22 T N -0.231 114.476 114.554 0.255 0.000 2.901 22 T HA 0.523 4.873 4.350 -0.000 0.000 0.293 22 T C -2.103 172.701 174.700 0.174 0.000 1.084 22 T CA -1.966 60.243 62.100 0.181 0.000 1.008 22 T CB 1.549 70.528 68.868 0.185 0.000 1.170 22 T HN 0.262 nan 8.240 nan 0.000 0.509 23 P HA -0.025 nan 4.420 nan 0.000 0.220 23 P C 1.425 178.783 177.300 0.096 0.000 1.152 23 P CA 1.591 64.748 63.100 0.094 0.000 0.812 23 P CB 0.314 32.053 31.700 0.065 0.000 0.792 24 S N -0.697 115.064 115.700 0.102 0.000 2.460 24 S HA 0.160 4.630 4.470 -0.000 0.000 0.226 24 S C 1.873 176.548 174.600 0.124 0.000 1.057 24 S CA 0.586 58.840 58.200 0.089 0.000 0.948 24 S CB -1.215 62.023 63.200 0.064 0.000 0.822 24 S HN 0.169 nan 8.310 nan 0.000 0.512 25 G N 1.687 110.599 108.800 0.185 0.000 4.178 25 G HA2 0.612 4.572 3.960 -0.000 0.000 0.287 25 G HA3 0.612 4.572 3.960 -0.000 0.000 0.287 25 G C 0.246 175.323 174.900 0.296 0.000 1.293 25 G CA -0.154 45.125 45.100 0.299 0.000 1.393 25 G HN 0.740 nan 8.290 nan 0.000 0.623 26 A N 0.593 123.563 122.820 0.250 0.000 2.603 26 A HA 0.491 4.811 4.320 -0.000 0.000 0.235 26 A C 1.343 179.038 177.584 0.184 0.000 1.035 26 A CA 0.714 52.941 52.037 0.317 0.000 0.755 26 A CB -0.312 18.875 19.000 0.312 0.000 0.954 26 A HN 2.527 nan 8.150 nan 0.000 0.511 27 A N 0.864 123.621 122.820 -0.106 0.000 1.563 27 A HA 0.162 4.482 4.320 -0.000 0.000 0.268 27 A C -0.299 177.062 177.584 -0.372 0.000 1.078 27 A CA 0.454 52.208 52.037 -0.473 0.000 0.560 27 A CB -1.913 16.991 19.000 -0.159 0.000 1.588 27 A HN 2.179 nan 8.150 nan 0.000 0.222 28 V N 2.003 121.591 119.914 -0.543 0.000 2.711 28 V HA 0.764 4.884 4.120 -0.000 0.000 0.304 28 V C 0.361 176.173 176.094 -0.471 0.000 1.097 28 V CA -0.180 61.719 62.300 -0.668 0.000 0.906 28 V CB 1.835 33.138 31.823 -0.867 0.000 1.015 28 V HN 2.262 nan 8.190 nan 0.000 0.427 29 A N 4.380 126.989 122.820 -0.351 0.000 2.330 29 A HA 0.860 5.180 4.320 -0.000 0.000 0.327 29 A C -0.452 177.065 177.584 -0.112 0.000 1.155 29 A CA -0.665 51.288 52.037 -0.139 0.000 0.803 29 A CB 0.847 19.858 19.000 0.019 0.000 1.208 29 A HN 0.763 nan 8.150 nan 0.000 0.477 30 N N 1.080 119.750 118.700 -0.050 0.000 2.269 30 N HA 0.793 5.533 4.740 -0.000 0.000 0.304 30 N C -1.339 174.215 175.510 0.072 0.000 1.072 30 N CA 0.045 53.007 53.050 -0.147 0.000 0.802 30 N CB 2.111 40.504 38.487 -0.156 0.000 1.348 30 N HN 0.636 nan 8.380 nan 0.000 0.484 31 F N -1.828 118.084 119.950 -0.063 0.000 2.741 31 F HA 0.506 5.033 4.527 -0.000 0.000 0.311 31 F C -0.669 175.122 175.800 -0.016 0.000 1.149 31 F CA -1.147 56.831 58.000 -0.036 0.000 0.930 31 F CB 0.992 39.967 39.000 -0.041 0.000 1.312 31 F HN 0.213 nan 8.300 nan 0.000 0.450 32 T N -0.356 114.314 114.554 0.192 0.000 2.829 32 T HA 0.766 5.116 4.350 -0.000 0.000 0.280 32 T C -1.201 173.580 174.700 0.134 0.000 0.999 32 T CA -0.803 61.363 62.100 0.109 0.000 0.983 32 T CB 1.511 70.457 68.868 0.131 0.000 0.968 32 T HN 0.712 nan 8.240 nan 0.000 0.446 33 V N 2.311 122.269 119.914 0.074 0.000 2.427 33 V HA 0.722 4.842 4.120 -0.000 0.000 0.286 33 V C 0.437 176.449 176.094 -0.138 0.000 1.034 33 V CA -0.899 61.415 62.300 0.023 0.000 0.893 33 V CB 1.108 32.968 31.823 0.062 0.000 0.982 33 V HN 1.241 nan 8.190 nan 0.000 0.452 34 A N 4.143 126.825 122.820 -0.230 0.000 2.258 34 A HA 0.781 5.101 4.320 -0.000 0.000 0.316 34 A C 0.097 177.533 177.584 -0.247 0.000 1.279 34 A CA -0.382 51.384 52.037 -0.452 0.000 0.876 34 A CB 0.800 19.431 19.000 -0.615 0.000 1.170 34 A HN 1.037 nan 8.150 nan 0.000 0.520 35 S N 1.613 117.192 115.700 -0.203 0.000 2.647 35 S HA 0.703 5.173 4.470 -0.000 0.000 0.300 35 S C -0.177 174.381 174.600 -0.071 0.000 1.129 35 S CA -0.260 57.882 58.200 -0.098 0.000 1.029 35 S CB 1.052 64.220 63.200 -0.054 0.000 1.007 35 S HN 1.066 nan 8.310 nan 0.000 0.484 36 T N 0.374 114.904 114.554 -0.041 0.000 2.918 36 T HA 0.835 5.185 4.350 -0.000 0.000 0.283 36 T C -0.529 174.173 174.700 0.002 0.000 1.001 36 T CA -0.691 61.403 62.100 -0.011 0.000 1.041 36 T CB 0.046 68.913 68.868 -0.001 0.000 1.028 36 T HN 0.739 nan 8.240 nan 0.000 0.511 37 P HA 0.281 nan 4.420 nan 0.000 0.314 37 P C 1.503 178.811 177.300 0.012 0.000 1.376 37 P CA 1.531 64.639 63.100 0.014 0.000 0.821 37 P CB -0.293 31.418 31.700 0.018 0.000 1.691 38 R N -0.681 119.827 120.500 0.013 0.000 2.052 38 R HA 0.286 4.626 4.340 -0.000 0.000 0.224 38 R C 1.695 178.003 176.300 0.013 0.000 1.149 38 R CA 1.710 57.818 56.100 0.012 0.000 0.962 38 R CB -1.356 28.950 30.300 0.011 0.000 0.856 38 R HN 0.787 nan 8.270 nan 0.000 0.433 39 I N -2.592 117.986 120.570 0.013 0.000 2.312 39 I HA 0.706 4.876 4.170 -0.000 0.000 0.290 39 I C 0.599 176.724 176.117 0.014 0.000 1.008 39 I CA -1.509 59.799 61.300 0.013 0.000 1.226 39 I CB 0.518 38.525 38.000 0.011 0.000 1.371 39 I HN 0.497 nan 8.210 nan 0.000 0.468 52 A N 0.263 123.129 122.820 0.077 0.000 2.434 52 A HA 0.051 4.371 4.320 -0.000 0.000 0.685 52 A C -0.537 177.142 177.584 0.159 0.000 0.145 52 A CA 0.788 52.893 52.037 0.114 0.000 0.062 52 A CB -0.751 18.380 19.000 0.219 0.000 3.970 52 A HN 0.672 nan 8.150 nan 0.000 0.548 53 L N 1.720 122.994 121.223 0.086 0.000 2.422 53 L HA 0.870 5.210 4.340 -0.000 0.000 0.264 53 L C -1.363 175.518 176.870 0.019 0.000 0.984 53 L CA -0.828 54.090 54.840 0.130 0.000 0.819 53 L CB 1.695 43.779 42.059 0.042 0.000 1.330 53 L HN 0.753 nan 8.230 nan 0.000 0.410 54 F N 4.844 124.800 119.950 0.010 0.000 2.460 54 F HA 0.525 5.052 4.527 -0.000 0.000 0.341 54 F C -0.538 175.264 175.800 0.002 0.000 1.130 54 F CA -0.454 57.551 58.000 0.010 0.000 0.962 54 F CB 1.636 40.640 39.000 0.007 0.000 1.171 54 F HN 0.133 nan 8.300 nan 0.000 0.436 55 L N 4.252 125.524 121.223 0.081 0.000 2.319 55 L HA 0.740 5.080 4.340 -0.000 0.000 0.281 55 L C 0.379 177.253 176.870 0.007 0.000 1.005 55 L CA -0.747 54.118 54.840 0.042 0.000 0.828 55 L CB 1.342 43.408 42.059 0.012 0.000 1.227 55 L HN 0.683 nan 8.230 nan 0.000 0.415 56 R N 1.708 122.201 120.500 -0.011 0.000 2.438 56 R HA 0.615 4.955 4.340 -0.000 0.000 0.287 56 R C -0.571 175.618 176.300 -0.186 0.000 1.077 56 R CA -0.270 55.780 56.100 -0.083 0.000 1.034 56 R CB 0.321 30.587 30.300 -0.057 0.000 0.993 56 R HN 0.750 nan 8.270 nan 0.000 0.459 57 C N 2.022 121.076 119.300 -0.410 0.000 2.614 57 C HA 0.721 5.181 4.460 -0.000 0.000 0.320 57 C C -0.657 173.947 174.990 -0.642 0.000 1.200 57 C CA -1.040 57.643 59.018 -0.559 0.000 1.700 57 C CB 1.898 29.153 27.740 -0.808 0.000 2.275 57 C HN 0.987 nan 8.230 nan 0.000 0.492 58 N N 1.441 119.908 118.700 -0.388 0.000 2.258 58 N HA 0.719 5.459 4.740 -0.000 0.000 0.299 58 N C -1.409 174.007 175.510 -0.157 0.000 1.047 58 N CA -0.252 52.605 53.050 -0.321 0.000 0.814 58 N CB 2.411 40.821 38.487 -0.128 0.000 1.413 58 N HN 0.721 nan 8.380 nan 0.000 0.478 59 I N 0.276 120.720 120.570 -0.210 0.000 2.722 59 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 59 I C -1.236 174.827 176.117 -0.090 0.000 1.161 59 I CA -0.664 60.652 61.300 0.026 0.000 1.032 59 I CB 2.218 40.301 38.000 0.138 0.000 1.244 59 I HN 0.369 nan 8.210 nan 0.000 0.421 60 W N 5.710 127.010 121.300 0.000 0.000 2.804 60 W HA 0.551 5.211 4.660 -0.000 0.000 0.352 60 W C 0.624 177.137 176.519 -0.009 0.000 1.153 60 W CA -0.190 57.146 57.345 -0.014 0.000 1.119 60 W CB 1.634 31.087 29.460 -0.012 0.000 1.448 60 W HN 0.597 nan 8.180 nan 0.000 0.600 61 R N 0.231 120.895 120.500 0.274 0.000 3.676 61 R HA -0.353 3.987 4.340 -0.000 0.000 0.537 61 R C 1.645 177.994 176.300 0.082 0.000 0.241 61 R CA 2.067 58.261 56.100 0.158 0.000 1.670 61 R CB -1.272 29.116 30.300 0.147 0.000 0.948 61 R HN 0.681 nan 8.270 nan 0.000 0.589 62 E N 0.221 120.467 120.200 0.076 0.000 2.097 62 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 62 E C 1.749 178.370 176.600 0.036 0.000 1.000 62 E CA 1.675 58.106 56.400 0.053 0.000 0.804 62 E CB -0.142 29.588 29.700 0.050 0.000 0.740 62 E HN 0.542 nan 8.360 nan 0.000 0.454 63 A N 1.242 124.091 122.820 0.048 0.000 1.940 63 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 63 A C 2.423 180.020 177.584 0.022 0.000 1.176 63 A CA 1.994 54.055 52.037 0.040 0.000 0.631 63 A CB -0.843 18.196 19.000 0.064 0.000 0.814 63 A HN 0.463 nan 8.150 nan 0.000 0.446 64 A N -0.127 122.701 122.820 0.012 0.000 1.865 64 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 64 A C 1.942 179.490 177.584 -0.060 0.000 1.191 64 A CA 1.743 53.757 52.037 -0.038 0.000 0.623 64 A CB -0.615 18.309 19.000 -0.127 0.000 0.826 64 A HN 0.645 nan 8.150 nan 0.000 0.444 65 E N -0.269 119.899 120.200 -0.054 0.000 2.110 65 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 65 E C 1.816 178.404 176.600 -0.021 0.000 0.988 65 E CA 1.052 57.430 56.400 -0.036 0.000 0.804 65 E CB -0.231 29.474 29.700 0.008 0.000 0.745 65 E HN 0.530 nan 8.360 nan 0.000 0.458 66 N N 0.503 119.195 118.700 -0.013 0.000 2.120 66 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 66 N C 1.900 177.384 175.510 -0.042 0.000 1.024 66 N CA 0.811 53.851 53.050 -0.016 0.000 0.852 66 N CB -0.300 38.183 38.487 -0.006 0.000 1.003 66 N HN 0.006 nan 8.380 nan 0.000 0.424 67 V N 1.328 121.209 119.914 -0.056 0.000 2.379 67 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 67 V C 2.343 178.362 176.094 -0.124 0.000 1.044 67 V CA 1.560 63.792 62.300 -0.114 0.000 1.036 67 V CB -0.892 30.850 31.823 -0.136 0.000 0.664 67 V HN 0.274 nan 8.190 nan 0.000 0.453 68 A N 0.981 123.750 122.820 -0.084 0.000 1.978 68 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 68 A C 2.059 179.610 177.584 -0.055 0.000 1.170 68 A CA 2.110 54.104 52.037 -0.071 0.000 0.636 68 A CB -0.358 18.605 19.000 -0.062 0.000 0.810 68 A HN 0.817 nan 8.150 nan 0.000 0.448 69 E N -2.021 118.152 120.200 -0.044 0.000 2.498 69 E HA 0.231 4.581 4.350 -0.000 0.000 0.203 69 E C 1.289 177.866 176.600 -0.038 0.000 1.013 69 E CA 0.658 57.040 56.400 -0.030 0.000 0.927 69 E CB 0.268 29.962 29.700 -0.011 0.000 1.012 69 E HN 0.296 nan 8.360 nan 0.000 0.482 70 S N 0.228 115.894 115.700 -0.056 0.000 2.499 70 S HA 0.282 4.752 4.470 -0.000 0.000 0.225 70 S C 0.422 174.978 174.600 -0.074 0.000 1.050 70 S CA -0.148 58.018 58.200 -0.057 0.000 0.928 70 S CB 0.258 63.423 63.200 -0.057 0.000 0.803 70 S HN 0.159 nan 8.310 nan 0.000 0.506 71 L N 2.250 123.409 121.223 -0.107 0.000 2.329 71 L HA 0.509 4.849 4.340 -0.000 0.000 0.279 71 L C 0.391 177.196 176.870 -0.108 0.000 1.014 71 L CA -0.618 54.148 54.840 -0.125 0.000 0.814 71 L CB 1.854 43.791 42.059 -0.205 0.000 1.257 71 L HN 0.120 nan 8.230 nan 0.000 0.424 72 T N -0.852 113.654 114.554 -0.080 0.000 2.922 72 T HA 0.591 4.941 4.350 -0.000 0.000 0.281 72 T C -0.019 174.648 174.700 -0.055 0.000 1.005 72 T CA -1.047 61.020 62.100 -0.056 0.000 0.982 72 T CB 1.227 70.073 68.868 -0.036 0.000 1.158 72 T HN 0.623 nan 8.240 nan 0.000 0.566 73 R N -0.370 120.112 120.500 -0.031 0.000 2.643 73 R HA 0.524 4.864 4.340 -0.000 0.000 0.270 73 R C 1.199 177.487 176.300 -0.019 0.000 1.061 73 R CA 0.395 56.483 56.100 -0.019 0.000 1.107 73 R CB -0.679 29.621 30.300 -0.001 0.000 0.999 73 R HN 1.410 nan 8.270 nan 0.000 0.460 74 G N 0.040 108.831 108.800 -0.016 0.000 2.159 74 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.256 74 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.256 74 G C 0.174 175.064 174.900 -0.016 0.000 0.977 74 G CA 0.039 45.131 45.100 -0.014 0.000 0.652 74 G HN 1.035 nan 8.290 nan 0.000 0.531 75 A N 0.206 123.007 122.820 -0.031 0.000 2.366 75 A HA 0.702 5.022 4.320 -0.000 0.000 0.272 75 A C 0.745 178.312 177.584 -0.027 0.000 1.135 75 A CA 0.018 52.035 52.037 -0.032 0.000 0.804 75 A CB 0.357 19.320 19.000 -0.061 0.000 1.064 75 A HN 0.608 nan 8.150 nan 0.000 0.499 76 R N 2.143 122.643 120.500 -0.000 0.000 2.316 76 R HA 0.398 4.738 4.340 -0.000 0.000 0.314 76 R C -0.410 175.878 176.300 -0.021 0.000 1.069 76 R CA 0.065 56.169 56.100 0.007 0.000 0.959 76 R CB 0.192 30.523 30.300 0.051 0.000 0.987 76 R HN 0.736 nan 8.270 nan 0.000 0.446 77 V N 2.599 122.498 119.914 -0.025 0.000 3.001 77 V HA 0.625 4.745 4.120 -0.000 0.000 0.314 77 V C -0.351 175.736 176.094 -0.013 0.000 1.099 77 V CA -1.078 61.204 62.300 -0.031 0.000 0.989 77 V CB 2.130 33.922 31.823 -0.052 0.000 1.040 77 V HN 0.637 nan 8.190 nan 0.000 0.434 78 I N 2.522 123.085 120.570 -0.011 0.000 2.378 78 I HA 0.666 4.836 4.170 -0.000 0.000 0.291 78 I C -0.825 175.305 176.117 0.022 0.000 0.992 78 I CA -0.886 60.413 61.300 -0.001 0.000 1.154 78 I CB 1.903 39.897 38.000 -0.011 0.000 1.315 78 I HN 0.456 nan 8.210 nan 0.000 0.448 79 V N 4.286 124.222 119.914 0.037 0.000 2.588 79 V HA 0.447 4.567 4.120 -0.000 0.000 0.304 79 V C -0.257 175.864 176.094 0.044 0.000 1.042 79 V CA -0.563 61.775 62.300 0.062 0.000 0.877 79 V CB 1.920 33.802 31.823 0.099 0.000 0.996 79 V HN 0.777 nan 8.190 nan 0.000 0.425 80 S N 2.699 118.426 115.700 0.046 0.000 2.552 80 S HA 0.921 5.391 4.470 -0.000 0.000 0.314 80 S C -0.062 174.561 174.600 0.039 0.000 1.099 80 S CA 0.392 58.612 58.200 0.034 0.000 1.070 80 S CB 1.225 64.441 63.200 0.026 0.000 0.998 80 S HN 1.375 nan 8.310 nan 0.000 0.474 81 G N 3.480 112.298 108.800 0.031 0.000 2.570 81 G HA2 0.600 4.560 3.960 -0.000 0.000 0.310 81 G HA3 0.600 4.560 3.960 -0.000 0.000 0.310 81 G C -1.736 173.177 174.900 0.022 0.000 1.266 81 G CA -0.929 44.190 45.100 0.032 0.000 0.825 81 G HN 0.873 nan 8.290 nan 0.000 0.483 82 R N -0.774 119.738 120.500 0.021 0.000 2.854 82 R HA 0.774 5.114 4.340 -0.000 0.000 0.271 82 R C -1.046 175.262 176.300 0.014 0.000 0.994 82 R CA -0.927 55.182 56.100 0.014 0.000 0.945 82 R CB 1.755 32.061 30.300 0.010 0.000 1.194 82 R HN 0.391 nan 8.270 nan 0.000 0.476 83 L N 1.642 122.871 121.223 0.010 0.000 2.357 83 L HA 0.529 4.869 4.340 -0.000 0.000 0.273 83 L C -0.158 176.717 176.870 0.009 0.000 1.080 83 L CA -0.593 54.252 54.840 0.009 0.000 0.803 83 L CB 1.262 43.326 42.059 0.008 0.000 1.174 83 L HN 0.798 nan 8.230 nan 0.000 0.443 84 K N 1.722 122.128 120.400 0.011 0.000 2.568 84 K HA 0.519 4.839 4.320 -0.000 0.000 0.273 84 K C -1.598 175.010 176.600 0.012 0.000 0.951 84 K CA -1.001 55.293 56.287 0.011 0.000 0.854 84 K CB 2.003 34.513 32.500 0.017 0.000 1.424 84 K HN 0.461 nan 8.250 nan 0.000 0.427 85 Q N 0.969 120.775 119.800 0.010 0.000 2.252 85 Q HA 0.569 4.909 4.340 -0.000 0.000 0.256 85 Q C -0.958 175.049 176.000 0.013 0.000 1.020 85 Q CA -1.207 54.602 55.803 0.010 0.000 0.913 85 Q CB 2.144 30.886 28.738 0.007 0.000 1.286 85 Q HN 0.741 nan 8.270 nan 0.000 0.480 86 R N -1.763 118.744 120.500 0.012 0.000 2.728 86 R HA 0.590 4.930 4.340 -0.000 0.000 0.259 86 R C -1.751 174.555 176.300 0.010 0.000 1.057 86 R CA -0.534 55.574 56.100 0.014 0.000 0.908 86 R CB 0.349 30.662 30.300 0.022 0.000 1.259 86 R HN 0.646 nan 8.270 nan 0.000 0.472 87 S N 1.241 116.947 115.700 0.009 0.000 2.451 87 S HA 0.785 5.255 4.470 -0.000 0.000 0.301 87 S C 0.041 174.646 174.600 0.007 0.000 1.116 87 S CA -0.312 57.892 58.200 0.007 0.000 1.093 87 S CB 0.541 63.745 63.200 0.005 0.000 1.017 87 S HN 0.683 nan 8.310 nan 0.000 0.482 88 F N 0.031 119.984 119.950 0.005 0.000 2.363 88 F HA 0.945 5.472 4.527 -0.000 0.000 0.332 88 F C 0.980 176.782 175.800 0.003 0.000 1.039 88 F CA 0.411 58.413 58.000 0.004 0.000 1.127 88 F CB -0.538 38.463 39.000 0.001 0.000 1.701 88 F HN 0.963 nan 8.300 nan 0.000 0.532 89 E N -2.493 117.709 120.200 0.002 0.000 3.902 89 E HA 0.488 4.838 4.350 -0.000 0.000 0.247 89 E C 1.714 178.314 176.600 0.000 0.000 1.284 89 E CA 2.117 58.518 56.400 0.002 0.000 1.773 89 E CB -0.692 29.010 29.700 0.003 0.000 1.684 89 E HN 2.911 nan 8.360 nan 0.000 0.762 90 T N -1.014 113.540 114.554 0.000 0.000 14.190 90 T HA 0.236 4.586 4.350 -0.000 0.000 0.419 90 T C 1.442 176.141 174.700 -0.000 0.000 1.441 90 T CA 3.601 65.701 62.100 -0.001 0.000 2.331 90 T CB -2.001 66.866 68.868 -0.003 0.000 2.757 90 T HN 1.864 nan 8.240 nan 0.000 0.231 96 R N -0.137 120.363 120.500 -0.000 0.000 3.112 96 R HA 1.010 5.350 4.340 -0.000 0.000 0.227 96 R C 0.939 177.240 176.300 0.001 0.000 1.519 96 R CA 0.575 56.675 56.100 0.000 0.000 1.051 96 R CB -0.258 30.042 30.300 -0.001 0.000 1.652 96 R HN 2.126 nan 8.270 nan 0.000 0.517 97 T N -1.094 113.461 114.554 0.002 0.000 2.922 97 T HA 0.720 5.070 4.350 -0.000 0.000 0.281 97 T C -0.342 174.360 174.700 0.002 0.000 1.005 97 T CA -0.464 61.638 62.100 0.003 0.000 0.982 97 T CB 1.166 70.036 68.868 0.004 0.000 1.158 97 T HN 0.837 nan 8.240 nan 0.000 0.566 98 V N 0.304 120.220 119.914 0.004 0.000 3.114 98 V HA 0.547 4.667 4.120 -0.000 0.000 0.308 98 V C -0.941 175.157 176.094 0.007 0.000 1.168 98 V CA -0.816 61.487 62.300 0.004 0.000 1.015 98 V CB 2.098 33.922 31.823 0.002 0.000 1.050 98 V HN 0.857 nan 8.190 nan 0.000 0.433 99 I N 2.314 122.889 120.570 0.009 0.000 2.321 99 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 99 I C 0.048 176.169 176.117 0.007 0.000 0.998 99 I CA -0.108 61.198 61.300 0.009 0.000 1.227 99 I CB 1.284 39.291 38.000 0.011 0.000 1.368 99 I HN 0.737 nan 8.210 nan 0.000 0.466 100 E N 4.736 124.938 120.200 0.002 0.000 2.428 100 E HA 0.642 4.992 4.350 -0.000 0.000 0.259 100 E C -1.377 175.216 176.600 -0.011 0.000 0.930 100 E CA -0.956 55.438 56.400 -0.011 0.000 0.823 100 E CB 2.630 32.319 29.700 -0.019 0.000 1.403 100 E HN 0.177 nan 8.360 nan 0.000 0.415 101 V N 1.704 121.598 119.914 -0.033 0.000 2.448 101 V HA 0.203 4.323 4.120 -0.000 0.000 0.295 101 V C -0.678 175.407 176.094 -0.015 0.000 1.025 101 V CA -0.733 61.553 62.300 -0.023 0.000 0.859 101 V CB 1.592 33.394 31.823 -0.035 0.000 0.988 101 V HN 0.493 nan 8.190 nan 0.000 0.431 102 E N 3.626 123.843 120.200 0.029 0.000 2.081 102 E HA 0.322 4.672 4.350 -0.000 0.000 0.281 102 E C -0.589 176.051 176.600 0.067 0.000 0.986 102 E CA -0.256 56.193 56.400 0.080 0.000 0.796 102 E CB 1.794 31.548 29.700 0.089 0.000 1.085 102 E HN 0.436 nan 8.360 nan 0.000 0.398 103 V N 4.073 124.032 119.914 0.075 0.000 2.614 103 V HA 0.017 4.137 4.120 -0.000 0.000 0.291 103 V C 1.076 177.229 176.094 0.099 0.000 1.049 103 V CA -0.037 62.314 62.300 0.085 0.000 1.038 103 V CB 1.022 32.914 31.823 0.115 0.000 0.980 103 V HN 0.553 nan 8.190 nan 0.000 0.481 104 D N 1.549 121.994 120.400 0.075 0.000 2.468 104 D HA 0.121 4.761 4.640 -0.000 0.000 0.243 104 D C 0.501 176.840 176.300 0.064 0.000 0.994 104 D CA 0.732 54.770 54.000 0.063 0.000 0.932 104 D CB 0.604 41.429 40.800 0.042 0.000 1.078 104 D HN 0.574 nan 8.370 nan 0.000 0.473 105 E N 0.275 120.510 120.200 0.058 0.000 2.293 105 E HA 0.538 4.888 4.350 -0.000 0.000 0.270 105 E C -0.722 175.912 176.600 0.057 0.000 0.879 105 E CA -0.538 55.892 56.400 0.050 0.000 0.756 105 E CB 3.282 33.001 29.700 0.032 0.000 1.208 105 E HN 0.067 nan 8.360 nan 0.000 0.428 106 I N 0.010 120.610 120.570 0.050 0.000 2.865 106 I HA 0.764 4.934 4.170 -0.000 0.000 0.302 106 I C -1.023 175.095 176.117 0.002 0.000 1.140 106 I CA -0.463 60.862 61.300 0.041 0.000 1.021 106 I CB 2.250 40.288 38.000 0.065 0.000 1.233 106 I HN 0.586 nan 8.210 nan 0.000 0.427 107 G N 5.044 113.834 108.800 -0.017 0.000 2.702 107 G HA2 0.460 4.420 3.960 -0.000 0.000 0.296 107 G HA3 0.460 4.420 3.960 -0.000 0.000 0.296 107 G C -3.307 171.567 174.900 -0.043 0.000 1.463 107 G CA -0.797 44.284 45.100 -0.031 0.000 0.890 107 G HN 0.342 nan 8.290 nan 0.000 0.534 108 P HA 0.267 nan 4.420 nan 0.000 0.276 108 P C 0.339 177.615 177.300 -0.040 0.000 1.243 108 P CA 0.043 63.114 63.100 -0.049 0.000 0.768 108 P CB 1.722 33.394 31.700 -0.047 0.000 0.856 109 S N 2.922 118.596 115.700 -0.042 0.000 2.572 109 S HA 0.140 4.610 4.470 -0.000 0.000 0.279 109 S C 0.959 175.524 174.600 -0.058 0.000 1.341 109 S CA -0.436 57.730 58.200 -0.056 0.000 1.043 109 S CB -0.274 62.882 63.200 -0.073 0.000 0.887 109 S HN 0.372 nan 8.310 nan 0.000 0.516 110 L N 4.680 125.859 121.223 -0.072 0.000 2.928 110 L HA 0.334 4.673 4.340 -0.000 0.000 0.246 110 L C 2.094 178.901 176.870 -0.105 0.000 1.239 110 L CA -0.161 54.641 54.840 -0.063 0.000 1.035 110 L CB -0.213 41.818 42.059 -0.046 0.000 1.360 110 L HN 0.720 nan 8.230 nan 0.000 0.529 111 R N 0.255 120.634 120.500 -0.202 0.000 2.075 111 R HA -0.080 4.260 4.340 -0.000 0.000 0.226 111 R C 0.993 177.075 176.300 -0.364 0.000 1.114 111 R CA 1.588 57.457 56.100 -0.386 0.000 0.972 111 R CB 0.135 30.025 30.300 -0.684 0.000 0.869 111 R HN 0.375 nan 8.270 nan 0.000 0.437 112 Y N -1.336 118.955 120.300 -0.014 0.000 2.527 112 Y HA 0.484 5.034 4.550 -0.000 0.000 0.247 112 Y C 0.266 176.157 175.900 -0.015 0.000 1.138 112 Y CA -0.639 57.453 58.100 -0.014 0.000 1.228 112 Y CB 1.313 39.764 38.460 -0.014 0.000 1.252 112 Y HN 0.099 nan 8.280 nan 0.000 0.531 113 A N -0.238 122.641 122.820 0.098 0.000 2.435 113 A HA 0.797 5.117 4.320 -0.000 0.000 0.296 113 A C -0.666 176.930 177.584 0.020 0.000 1.147 113 A CA -0.541 51.529 52.037 0.054 0.000 0.775 113 A CB 1.694 20.717 19.000 0.038 0.000 1.340 113 A HN -0.044 nan 8.150 nan 0.000 0.427 114 T N -0.872 113.690 114.554 0.013 0.000 2.916 114 T HA 0.767 5.117 4.350 -0.000 0.000 0.292 114 T C -0.792 173.906 174.700 -0.003 0.000 1.064 114 T CA 0.325 62.427 62.100 0.003 0.000 1.011 114 T CB 1.481 70.352 68.868 0.006 0.000 1.152 114 T HN 1.898 nan 8.240 nan 0.000 0.510 115 A N 1.085 123.900 122.820 -0.007 0.000 2.574 115 A HA 0.816 5.136 4.320 -0.000 0.000 0.297 115 A C -0.878 176.701 177.584 -0.009 0.000 1.062 115 A CA -0.708 51.324 52.037 -0.010 0.000 0.686 115 A CB 1.242 20.233 19.000 -0.015 0.000 1.285 115 A HN 1.023 nan 8.150 nan 0.000 0.403 116 K N 1.014 121.409 120.400 -0.009 0.000 2.473 116 K HA 0.662 4.982 4.320 -0.000 0.000 0.246 116 K C -0.213 176.381 176.600 -0.009 0.000 1.011 116 K CA -0.041 56.242 56.287 -0.008 0.000 0.984 116 K CB 0.485 nan 32.500 nan 0.000 1.250 116 K HN 2.130 nan 8.250 nan 0.000 0.454 117 V N -1.839 118.070 119.914 -0.009 0.000 2.607 117 V HA 0.832 4.952 4.120 -0.000 0.000 0.289 117 V C 0.091 176.181 176.094 -0.006 0.000 1.053 117 V CA -0.087 62.208 62.300 -0.009 0.000 0.996 117 V CB 1.057 32.875 31.823 -0.009 0.000 0.995 117 V HN 0.945 nan 8.190 nan 0.000 0.476 118 N N 3.745 122.442 118.700 -0.005 0.000 2.573 118 N HA 0.461 5.201 4.740 -0.000 0.000 0.262 118 N C -0.214 175.296 175.510 -0.000 0.000 1.029 118 N CA -0.513 52.536 53.050 -0.002 0.000 0.882 118 N CB 1.145 39.630 38.487 -0.002 0.000 1.204 118 N HN 1.012 nan 8.380 nan 0.000 0.519 119 K N 0.000 120.400 120.400 0.001 0.000 2.780 119 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 119 K CA 0.000 56.289 56.287 0.003 0.000 0.838 119 K CB 0.000 32.502 32.500 0.003 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543