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 1pju_1_D DATA FIRST_RESID 2 DATA SEQUENCE AcTREcGNLG FGIcPRSEGS PLNPIcINcc SGYKGcNYYN SFGKFIcEGE DATA SEQUENCE SDPKRPNAcT FNcDPNIAYS RcPRSQGKSL IYPTGcTTcc TGYKGcYYFG DATA SEQUENCE KDGKFVcEGE SDEP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.567 177.584 -0.028 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 3 c N 2.303 120.883 118.600 -0.033 0.000 2.405 3 c HA 0.812 5.382 4.570 0.001 0.000 0.365 3 c C 1.473 175.539 174.090 -0.041 0.000 1.233 3 c CA 0.304 56.606 56.329 -0.045 0.000 2.230 3 c CB 1.007 43.482 42.510 -0.057 0.000 2.443 3 c HN 1.019 nan 8.230 nan 0.000 0.556 4 T N 0.354 114.880 114.554 -0.046 0.000 2.788 4 T HA 0.234 4.585 4.350 0.001 0.000 0.287 4 T C 0.806 175.480 174.700 -0.044 0.000 1.007 4 T CA -0.464 61.611 62.100 -0.041 0.000 1.005 4 T CB 0.508 69.350 68.868 -0.043 0.000 1.012 4 T HN 0.677 nan 8.240 nan 0.000 0.530 5 R N 0.017 120.495 120.500 -0.037 0.000 2.323 5 R HA 0.086 4.427 4.340 0.001 0.000 0.198 5 R C 0.558 176.834 176.300 -0.041 0.000 0.988 5 R CA 0.097 56.175 56.100 -0.036 0.000 1.041 5 R CB -0.167 30.116 30.300 -0.027 0.000 0.926 5 R HN 0.709 nan 8.270 nan 0.000 0.476 6 E N 0.566 120.738 120.200 -0.046 0.000 2.534 6 E HA -0.149 4.201 4.350 0.001 0.000 0.264 6 E C -0.649 175.917 176.600 -0.057 0.000 0.981 6 E CA 0.204 56.574 56.400 -0.050 0.000 0.948 6 E CB 0.627 30.292 29.700 -0.058 0.000 0.934 6 E HN 0.144 nan 8.360 nan 0.000 0.459 7 c N 4.251 122.821 118.600 -0.050 0.000 2.255 7 c HA 0.536 5.107 4.570 0.001 0.000 0.326 7 c C 0.760 174.815 174.090 -0.058 0.000 1.258 7 c CA -0.368 55.930 56.329 -0.053 0.000 1.676 7 c CB -0.984 41.503 42.510 -0.038 0.000 2.314 7 c HN 0.747 nan 8.230 nan 0.000 0.509 8 G N 3.941 112.695 108.800 -0.077 0.000 2.572 8 G HA2 0.208 4.168 3.960 0.001 0.000 0.261 8 G HA3 0.208 4.168 3.960 0.001 0.000 0.261 8 G C 0.324 175.191 174.900 -0.055 0.000 1.197 8 G CA -0.134 44.916 45.100 -0.083 0.000 0.870 8 G HN 0.816 nan 8.290 nan 0.000 0.548 9 N N 0.318 118.991 118.700 -0.044 0.000 2.541 9 N HA 0.171 4.912 4.740 0.001 0.000 0.297 9 N C 0.171 175.686 175.510 0.009 0.000 1.503 9 N CA -0.148 52.895 53.050 -0.012 0.000 0.919 9 N CB 0.225 38.708 38.487 -0.007 0.000 1.305 9 N HN 0.314 nan 8.380 nan 0.000 0.501 10 L N -1.030 120.196 121.223 0.005 0.000 2.466 10 L HA 0.322 4.662 4.340 0.001 0.000 0.257 10 L C 1.871 178.823 176.870 0.137 0.000 1.189 10 L CA -0.159 54.708 54.840 0.046 0.000 0.813 10 L CB 0.757 42.828 42.059 0.020 0.000 1.118 10 L HN 0.097 nan 8.230 nan 0.000 0.471 11 G N 0.529 109.443 108.800 0.189 0.000 2.570 11 G HA2 0.189 4.149 3.960 0.001 0.000 0.209 11 G HA3 0.189 4.149 3.960 0.001 0.000 0.209 11 G C -0.169 175.075 174.900 0.574 0.000 1.168 11 G CA 0.324 45.635 45.100 0.352 0.000 0.831 11 G HN 0.565 nan 8.290 nan 0.000 0.564 12 F N -2.451 117.710 119.950 0.351 0.000 2.741 12 F HA 0.700 5.227 4.527 0.001 0.000 0.311 12 F C -0.535 175.472 175.800 0.345 0.000 1.149 12 F CA -1.273 56.933 58.000 0.344 0.000 0.930 12 F CB 1.008 40.099 39.000 0.152 0.000 1.312 12 F HN 0.258 nan 8.300 nan 0.000 0.450 13 G N 1.339 110.340 108.800 0.336 0.000 2.617 13 G HA2 0.664 4.624 3.960 0.001 0.000 0.306 13 G HA3 0.664 4.624 3.960 0.001 0.000 0.306 13 G C -1.686 173.304 174.900 0.150 0.000 1.360 13 G CA -1.013 44.051 45.100 -0.059 0.000 0.983 13 G HN 1.113 nan 8.290 nan 0.000 0.496 14 I N -1.194 119.490 120.570 0.190 0.000 2.441 14 I HA 0.709 4.880 4.170 0.001 0.000 0.295 14 I C -0.635 175.555 176.117 0.122 0.000 0.994 14 I CA -0.938 60.487 61.300 0.209 0.000 1.144 14 I CB 2.021 40.193 38.000 0.288 0.000 1.314 14 I HN 0.287 nan 8.210 nan 0.000 0.445 15 c N 5.803 124.454 118.600 0.085 0.000 2.437 15 c HA 0.479 5.049 4.570 0.001 0.000 0.307 15 c C -2.498 171.601 174.090 0.016 0.000 1.093 15 c CA -1.344 55.016 56.329 0.053 0.000 1.463 15 c CB 0.304 42.855 42.510 0.068 0.000 1.926 15 c HN 0.571 nan 8.230 nan 0.000 0.420 16 P HA 0.300 nan 4.420 nan 0.000 0.262 16 P C -0.186 177.157 177.300 0.072 0.000 1.199 16 P CA 0.566 63.606 63.100 -0.100 0.000 0.763 16 P CB 0.423 31.951 31.700 -0.287 0.000 0.790 17 R N 1.739 122.324 120.500 0.141 0.000 2.668 17 R HA 0.393 4.734 4.340 0.001 0.000 0.272 17 R C -0.577 175.789 176.300 0.109 0.000 1.019 17 R CA -0.566 55.595 56.100 0.103 0.000 0.894 17 R CB 1.329 31.679 30.300 0.084 0.000 1.228 17 R HN 0.258 nan 8.270 nan 0.000 0.460 18 S N 2.627 118.374 115.700 0.078 0.000 2.575 18 S HA 0.094 4.565 4.470 0.001 0.000 0.295 18 S C -0.381 174.273 174.600 0.091 0.000 1.267 18 S CA 0.127 58.374 58.200 0.078 0.000 1.074 18 S CB 0.139 63.380 63.200 0.068 0.000 0.829 18 S HN 0.270 nan 8.310 nan 0.000 0.497 19 E N 0.989 121.259 120.200 0.117 0.000 2.340 19 E HA 0.677 5.028 4.350 0.001 0.000 0.273 19 E C 0.300 176.990 176.600 0.151 0.000 0.891 19 E CA -0.413 56.059 56.400 0.119 0.000 0.757 19 E CB 1.972 31.751 29.700 0.131 0.000 1.231 19 E HN 0.873 nan 8.360 nan 0.000 0.439 20 G N 1.140 110.005 108.800 0.108 0.000 2.707 20 G HA2 0.066 4.026 3.960 0.001 0.000 0.686 20 G HA3 0.066 4.026 3.960 0.001 0.000 0.686 20 G C -0.609 174.319 174.900 0.047 0.000 1.315 20 G CA -0.295 44.875 45.100 0.117 0.000 0.832 20 G HN 1.055 nan 8.290 nan 0.000 0.573 21 S N -0.817 114.897 115.700 0.023 0.000 2.565 21 S HA 0.787 5.258 4.470 0.001 0.000 0.269 21 S C -2.308 172.281 174.600 -0.019 0.000 1.153 21 S CA -0.550 57.578 58.200 -0.120 0.000 0.835 21 S CB 2.467 65.593 63.200 -0.124 0.000 1.122 21 S HN 0.500 nan 8.310 nan 0.000 0.462 22 P HA 0.048 nan 4.420 nan 0.000 0.223 22 P C 0.848 178.110 177.300 -0.064 0.000 1.144 22 P CA 0.760 63.835 63.100 -0.043 0.000 0.783 22 P CB -0.067 31.576 31.700 -0.095 0.000 0.771 23 L N -2.296 118.893 121.223 -0.056 0.000 2.298 23 L HA 0.135 4.475 4.340 0.001 0.000 0.209 23 L C 1.121 177.977 176.870 -0.022 0.000 1.084 23 L CA 0.975 55.791 54.840 -0.041 0.000 0.816 23 L CB -0.288 41.745 42.059 -0.042 0.000 0.967 23 L HN -0.116 nan 8.230 nan 0.000 0.460 24 N N 0.537 119.229 118.700 -0.014 0.000 2.804 24 N HA 0.247 4.987 4.740 0.001 0.000 0.251 24 N C -2.661 172.865 175.510 0.028 0.000 1.250 24 N CA -1.257 51.796 53.050 0.004 0.000 0.820 24 N CB 1.573 40.062 38.487 0.003 0.000 1.156 24 N HN -0.079 nan 8.380 nan 0.000 0.512 25 P HA 0.209 nan 4.420 nan 0.000 0.274 25 P C 0.066 177.403 177.300 0.062 0.000 1.237 25 P CA -0.280 62.856 63.100 0.060 0.000 0.793 25 P CB 1.196 32.917 31.700 0.035 0.000 0.977 26 I N -1.064 119.556 120.570 0.083 0.000 2.676 26 I HA 0.476 4.646 4.170 0.001 0.000 0.309 26 I C -0.045 176.098 176.117 0.043 0.000 0.990 26 I CA -1.095 60.251 61.300 0.076 0.000 1.168 26 I CB 1.373 39.439 38.000 0.110 0.000 1.343 26 I HN 0.248 nan 8.210 nan 0.000 0.482 27 c N 6.764 125.385 118.600 0.036 0.000 2.303 27 c HA 0.838 5.409 4.570 0.001 0.000 0.341 27 c C -0.272 173.792 174.090 -0.043 0.000 1.244 27 c CA -0.016 56.306 56.329 -0.012 0.000 1.765 27 c CB -0.819 41.711 42.510 0.033 0.000 2.379 27 c HN 0.742 nan 8.230 nan 0.000 0.530 28 I N 5.189 125.685 120.570 -0.123 0.000 2.961 28 I HA 0.559 4.730 4.170 0.001 0.000 0.303 28 I C -1.346 174.601 176.117 -0.283 0.000 1.505 28 I CA -0.129 61.056 61.300 -0.193 0.000 0.964 28 I CB 2.335 40.259 38.000 -0.127 0.000 1.348 28 I HN 0.898 nan 8.210 nan 0.000 0.508 29 N N 1.814 120.295 118.700 -0.364 0.000 2.774 29 N HA 0.389 5.130 4.740 0.001 0.000 0.264 29 N C -0.093 175.134 175.510 -0.472 0.000 1.415 29 N CA -0.586 52.242 53.050 -0.370 0.000 0.815 29 N CB 1.127 39.432 38.487 -0.304 0.000 1.514 29 N HN 0.494 nan 8.380 nan 0.000 0.523 30 c N -1.206 117.152 118.600 -0.403 0.000 2.425 30 c HA -0.117 4.454 4.570 0.001 0.000 0.277 30 c C 2.795 176.693 174.090 -0.320 0.000 1.280 30 c CA 0.555 56.644 56.329 -0.399 0.000 1.744 30 c CB -1.300 41.041 42.510 -0.282 0.000 1.989 30 c HN 0.883 nan 8.230 nan 0.000 0.491 31 c N 1.976 120.423 118.600 -0.255 0.000 2.413 31 c HA -0.113 4.457 4.570 0.001 0.000 0.277 31 c C 3.098 177.055 174.090 -0.222 0.000 1.228 31 c CA 2.222 58.433 56.329 -0.197 0.000 1.731 31 c CB -1.238 41.177 42.510 -0.158 0.000 2.042 31 c HN 0.748 nan 8.230 nan 0.000 0.468 32 S N -0.057 115.476 115.700 -0.279 0.000 2.503 32 S HA 0.262 4.732 4.470 0.001 0.000 0.217 32 S C 1.051 175.363 174.600 -0.481 0.000 0.999 32 S CA 0.519 58.538 58.200 -0.302 0.000 0.914 32 S CB -0.554 62.506 63.200 -0.234 0.000 0.782 32 S HN 0.821 nan 8.310 nan 0.000 0.520 33 G N 0.558 109.019 108.800 -0.564 0.000 2.594 33 G HA2 0.409 4.370 3.960 0.001 0.000 0.243 33 G HA3 0.409 4.370 3.960 0.001 0.000 0.243 33 G C -0.969 173.724 174.900 -0.345 0.000 1.229 33 G CA -0.430 44.264 45.100 -0.676 0.000 0.843 33 G HN 0.306 nan 8.290 nan 0.000 0.578 34 Y N 0.178 120.601 120.300 0.205 0.000 2.310 34 Y HA 0.288 4.839 4.550 0.001 0.000 0.326 34 Y C 1.220 177.203 175.900 0.138 0.000 1.151 34 Y CA -0.528 57.651 58.100 0.131 0.000 1.195 34 Y CB 1.150 39.684 38.460 0.124 0.000 1.210 34 Y HN 0.366 nan 8.280 nan 0.000 0.483 35 K N 1.192 121.732 120.400 0.234 0.000 2.524 35 K HA 0.182 4.502 4.320 0.001 0.000 0.279 35 K C 0.982 177.665 176.600 0.140 0.000 0.993 35 K CA 1.249 57.619 56.287 0.138 0.000 1.030 35 K CB -0.042 32.495 32.500 0.062 0.000 0.891 35 K HN 1.029 nan 8.250 nan 0.000 0.488 36 G N 1.626 110.498 108.800 0.120 0.000 2.199 36 G HA2 -0.272 3.688 3.960 0.001 0.000 0.254 36 G HA3 -0.272 3.688 3.960 0.001 0.000 0.254 36 G C 0.021 174.983 174.900 0.104 0.000 0.982 36 G CA -0.042 45.116 45.100 0.098 0.000 0.632 36 G HN 0.615 nan 8.290 nan 0.000 0.529 37 c N 1.399 120.083 118.600 0.140 0.000 2.411 37 c HA 0.741 5.312 4.570 0.001 0.000 0.330 37 c C 0.142 174.213 174.090 -0.031 0.000 1.224 37 c CA -1.211 55.137 56.329 0.031 0.000 1.770 37 c CB 1.179 43.694 42.510 0.008 0.000 2.297 37 c HN 0.476 nan 8.230 nan 0.000 0.507 38 N N 1.170 119.787 118.700 -0.138 0.000 2.443 38 N HA 0.489 5.230 4.740 0.001 0.000 0.295 38 N C -1.375 173.775 175.510 -0.600 0.000 1.076 38 N CA -0.238 52.726 53.050 -0.142 0.000 0.919 38 N CB 0.945 39.460 38.487 0.046 0.000 1.176 38 N HN 0.594 nan 8.380 nan 0.000 0.487 39 Y N 1.081 121.085 120.300 -0.494 0.000 2.376 39 Y HA 0.433 4.983 4.550 0.001 0.000 0.340 39 Y C -0.615 174.820 175.900 -0.775 0.000 0.965 39 Y CA -0.636 57.168 58.100 -0.492 0.000 1.078 39 Y CB 1.150 39.405 38.460 -0.340 0.000 1.193 39 Y HN 0.404 nan 8.280 nan 0.000 0.452 40 Y N 1.309 121.390 120.300 -0.365 0.000 2.576 40 Y HA 0.344 4.895 4.550 0.001 0.000 0.346 40 Y C 0.021 175.689 175.900 -0.387 0.000 1.018 40 Y CA -1.506 56.323 58.100 -0.453 0.000 1.050 40 Y CB 1.389 39.379 38.460 -0.784 0.000 1.280 40 Y HN 0.675 nan 8.280 nan 0.000 0.474 41 N N -0.867 117.824 118.700 -0.015 0.000 2.364 41 N HA 0.050 4.791 4.740 0.001 0.000 0.264 41 N C 0.964 176.501 175.510 0.044 0.000 1.263 41 N CA 0.101 53.158 53.050 0.011 0.000 0.959 41 N CB 0.493 39.024 38.487 0.074 0.000 1.204 41 N HN 0.619 nan 8.380 nan 0.000 0.550 42 S N -1.366 114.292 115.700 -0.070 0.000 2.469 42 S HA -0.057 4.414 4.470 0.001 0.000 0.238 42 S C 0.556 174.949 174.600 -0.346 0.000 0.998 42 S CA 0.451 58.516 58.200 -0.225 0.000 0.957 42 S CB -0.821 62.095 63.200 -0.474 0.000 0.764 42 S HN 0.497 nan 8.310 nan 0.000 0.514 43 F N 1.300 121.328 119.950 0.131 0.000 2.639 43 F HA 0.512 5.040 4.527 0.001 0.000 0.302 43 F C 1.759 177.634 175.800 0.124 0.000 1.097 43 F CA -0.369 57.694 58.000 0.106 0.000 1.294 43 F CB 0.129 39.172 39.000 0.071 0.000 1.027 43 F HN 0.302 nan 8.300 nan 0.000 0.550 44 G N 1.018 109.989 108.800 0.286 0.000 2.143 44 G HA2 -0.332 3.629 3.960 0.001 0.000 0.248 44 G HA3 -0.332 3.629 3.960 0.001 0.000 0.248 44 G C 0.391 175.457 174.900 0.277 0.000 0.991 44 G CA -0.046 45.192 45.100 0.229 0.000 0.689 44 G HN 0.375 nan 8.290 nan 0.000 0.522 45 K N 0.071 120.649 120.400 0.295 0.000 2.368 45 K HA 0.433 4.754 4.320 0.001 0.000 0.282 45 K C 0.144 176.954 176.600 0.350 0.000 1.035 45 K CA -0.882 55.579 56.287 0.289 0.000 0.973 45 K CB 0.113 32.733 32.500 0.200 0.000 0.957 45 K HN 0.129 nan 8.250 nan 0.000 0.474 46 F N 6.819 126.900 119.950 0.219 0.000 2.506 46 F HA 0.048 4.575 4.527 0.001 0.000 0.371 46 F C 0.688 176.439 175.800 -0.082 0.000 1.078 46 F CA -0.257 57.734 58.000 -0.015 0.000 1.195 46 F CB 0.404 39.410 39.000 0.009 0.000 1.099 46 F HN 0.488 nan 8.300 nan 0.000 0.548 47 I N 5.020 125.065 120.570 -0.876 0.000 2.685 47 I HA 0.079 4.250 4.170 0.001 0.000 0.251 47 I C 0.620 176.168 176.117 -0.949 0.000 1.102 47 I CA 0.836 61.739 61.300 -0.662 0.000 1.442 47 I CB -0.899 36.870 38.000 -0.385 0.000 1.194 47 I HN 0.710 nan 8.210 nan 0.000 0.448 48 c N -0.601 117.240 118.600 -1.266 0.000 3.275 48 c HA 0.482 5.053 4.570 0.001 0.000 0.345 48 c C -0.243 173.629 174.090 -0.363 0.000 1.257 48 c CA -1.117 54.733 56.329 -0.797 0.000 1.203 48 c CB 1.412 43.704 42.510 -0.362 0.000 1.492 48 c HN 0.438 nan 8.230 nan 0.000 0.484 49 E N 1.087 121.337 120.200 0.083 0.000 2.338 49 E HA 0.481 4.831 4.350 0.001 0.000 0.272 49 E C 0.865 177.538 176.600 0.121 0.000 1.029 49 E CA 0.226 56.752 56.400 0.210 0.000 0.872 49 E CB 1.147 30.975 29.700 0.213 0.000 1.015 49 E HN 1.125 nan 8.360 nan 0.000 0.417 50 G N 3.030 111.977 108.800 0.245 0.000 2.559 50 G HA2 -0.085 3.876 3.960 0.001 0.000 0.235 50 G HA3 -0.085 3.876 3.960 0.001 0.000 0.235 50 G C 0.095 175.005 174.900 0.018 0.000 1.266 50 G CA -0.192 44.937 45.100 0.047 0.000 0.847 50 G HN 0.771 nan 8.290 nan 0.000 0.583 51 E N -0.325 119.835 120.200 -0.066 0.000 2.476 51 E HA 0.082 4.432 4.350 0.001 0.000 0.199 51 E C 0.812 177.396 176.600 -0.027 0.000 1.021 51 E CA -0.058 56.315 56.400 -0.044 0.000 0.907 51 E CB 0.691 30.345 29.700 -0.077 0.000 0.974 51 E HN 0.298 nan 8.360 nan 0.000 0.489 52 S N 1.612 117.298 115.700 -0.022 0.000 2.422 52 S HA 0.051 4.521 4.470 0.001 0.000 0.298 52 S C -0.635 174.022 174.600 0.094 0.000 1.118 52 S CA -0.762 57.443 58.200 0.009 0.000 1.083 52 S CB 0.602 63.768 63.200 -0.058 0.000 0.971 52 S HN 0.028 nan 8.310 nan 0.000 0.478 53 D N 6.245 126.659 120.400 0.024 0.000 2.358 53 D HA 0.174 4.815 4.640 0.001 0.000 0.258 53 D C -1.164 175.093 176.300 -0.072 0.000 1.223 53 D CA -1.929 52.042 54.000 -0.048 0.000 0.886 53 D CB 1.445 42.197 40.800 -0.081 0.000 1.120 53 D HN 0.296 nan 8.370 nan 0.000 0.482 54 P HA -0.148 nan 4.420 nan 0.000 0.219 54 P C 0.652 177.749 177.300 -0.338 0.000 1.146 54 P CA 1.093 63.978 63.100 -0.358 0.000 0.808 54 P CB 0.352 31.450 31.700 -1.004 0.000 0.779 55 K N -0.793 119.258 120.400 -0.582 0.000 2.366 55 K HA 0.021 4.342 4.320 0.001 0.000 0.198 55 K C 1.488 177.915 176.600 -0.288 0.000 1.044 55 K CA 0.360 56.128 56.287 -0.865 0.000 0.973 55 K CB 0.299 32.078 32.500 -1.202 0.000 0.767 55 K HN -0.002 nan 8.250 nan 0.000 0.475 56 R N 1.045 121.510 120.500 -0.058 0.000 2.924 56 R HA 0.168 4.508 4.340 0.001 0.000 0.233 56 R C -3.146 173.190 176.300 0.059 0.000 1.685 56 R CA -1.203 54.937 56.100 0.066 0.000 1.462 56 R CB 0.745 31.048 30.300 0.004 0.000 1.542 56 R HN -0.108 nan 8.270 nan 0.000 0.667 57 P HA 0.132 nan 4.420 nan 0.000 0.272 57 P C -0.678 176.636 177.300 0.023 0.000 1.230 57 P CA -0.376 62.764 63.100 0.065 0.000 0.788 57 P CB 0.579 32.333 31.700 0.090 0.000 0.949 58 N N 0.237 118.933 118.700 -0.006 0.000 2.453 58 N HA 0.245 4.986 4.740 0.001 0.000 0.253 58 N C -0.129 175.364 175.510 -0.028 0.000 1.252 58 N CA 0.004 53.039 53.050 -0.025 0.000 0.917 58 N CB 0.126 38.583 38.487 -0.051 0.000 1.117 58 N HN 0.379 nan 8.380 nan 0.000 0.442 59 A N 1.215 124.020 122.820 -0.025 0.000 2.320 59 A HA 0.496 4.817 4.320 0.001 0.000 0.287 59 A C -0.313 177.250 177.584 -0.035 0.000 1.181 59 A CA -0.389 51.632 52.037 -0.026 0.000 0.831 59 A CB 0.014 19.004 19.000 -0.018 0.000 1.102 59 A HN 0.677 nan 8.150 nan 0.000 0.513 60 c N 1.058 119.637 118.600 -0.036 0.000 2.626 60 c HA 0.575 5.145 4.570 0.001 0.000 0.310 60 c C 0.645 174.725 174.090 -0.018 0.000 1.191 60 c CA -0.530 55.772 56.329 -0.046 0.000 1.517 60 c CB 1.552 44.014 42.510 -0.080 0.000 2.102 60 c HN 0.870 nan 8.230 nan 0.000 0.479 61 T N 2.651 117.188 114.554 -0.028 0.000 2.817 61 T HA 0.138 4.488 4.350 0.001 0.000 0.295 61 T C -0.173 174.528 174.700 0.003 0.000 0.958 61 T CA 0.397 62.496 62.100 -0.002 0.000 1.157 61 T CB -0.192 68.661 68.868 -0.024 0.000 0.898 61 T HN 0.451 nan 8.240 nan 0.000 0.536 62 F N 5.942 125.852 119.950 -0.066 0.000 2.571 62 F HA 0.266 4.794 4.527 0.001 0.000 0.384 62 F C 0.685 176.446 175.800 -0.065 0.000 1.058 62 F CA -0.283 57.676 58.000 -0.069 0.000 1.200 62 F CB -0.131 38.833 39.000 -0.061 0.000 1.077 62 F HN 0.784 nan 8.300 nan 0.000 0.558 63 N N 3.228 121.386 118.700 -0.902 0.000 2.927 63 N HA 0.503 5.244 4.740 0.001 0.000 0.248 63 N C -2.162 172.879 175.510 -0.781 0.000 1.443 63 N CA -1.029 51.572 53.050 -0.749 0.000 0.870 63 N CB 1.109 39.395 38.487 -0.334 0.000 1.444 63 N HN 0.367 nan 8.380 nan 0.000 0.519 64 c N 0.740 119.049 118.600 -0.486 0.000 2.281 64 c HA 0.461 5.031 4.570 0.001 0.000 0.323 64 c C -0.394 173.569 174.090 -0.213 0.000 1.270 64 c CA -0.710 55.431 56.329 -0.314 0.000 1.559 64 c CB -0.325 42.067 42.510 -0.197 0.000 2.239 64 c HN 0.677 nan 8.230 nan 0.000 0.488 65 D N 4.040 124.317 120.400 -0.204 0.000 2.382 65 D HA 0.109 4.749 4.640 0.001 0.000 0.259 65 D C -1.336 174.896 176.300 -0.112 0.000 1.224 65 D CA -1.358 52.547 54.000 -0.158 0.000 0.894 65 D CB 1.186 41.879 40.800 -0.179 0.000 1.127 65 D HN 0.300 nan 8.370 nan 0.000 0.487 66 P HA -0.042 nan 4.420 nan 0.000 0.225 66 P C 0.556 177.831 177.300 -0.042 0.000 1.148 66 P CA 0.598 63.666 63.100 -0.054 0.000 0.779 66 P CB 0.275 31.951 31.700 -0.040 0.000 0.780 67 N N -0.495 118.172 118.700 -0.055 0.000 2.461 67 N HA 0.059 4.799 4.740 0.001 0.000 0.188 67 N C 0.332 175.805 175.510 -0.062 0.000 1.134 67 N CA 0.522 53.545 53.050 -0.045 0.000 0.878 67 N CB 0.360 38.813 38.487 -0.056 0.000 0.972 67 N HN 0.284 nan 8.380 nan 0.000 0.456 68 I N 0.321 120.849 120.570 -0.070 0.000 2.389 68 I HA 0.280 4.451 4.170 0.001 0.000 0.288 68 I C 0.705 176.814 176.117 -0.014 0.000 0.999 68 I CA -0.474 60.790 61.300 -0.060 0.000 1.129 68 I CB 2.000 39.958 38.000 -0.071 0.000 1.288 68 I HN -0.155 nan 8.210 nan 0.000 0.444 69 A N 6.255 129.079 122.820 0.007 0.000 2.035 69 A HA 0.268 4.589 4.320 0.001 0.000 0.208 69 A C 0.181 177.898 177.584 0.222 0.000 1.206 69 A CA 0.722 52.820 52.037 0.103 0.000 0.773 69 A CB 0.361 19.451 19.000 0.151 0.000 0.878 69 A HN 0.737 nan 8.150 nan 0.000 0.469 70 Y N -1.905 118.459 120.300 0.107 0.000 2.638 70 Y HA 0.651 5.202 4.550 0.001 0.000 0.335 70 Y C -0.611 175.368 175.900 0.132 0.000 1.155 70 Y CA -1.045 57.120 58.100 0.110 0.000 1.046 70 Y CB 0.601 39.101 38.460 0.067 0.000 1.303 70 Y HN 0.119 nan 8.280 nan 0.000 0.460 71 S N 1.559 117.369 115.700 0.185 0.000 2.566 71 S HA 0.863 5.334 4.470 0.001 0.000 0.298 71 S C -1.209 173.427 174.600 0.060 0.000 1.083 71 S CA -0.962 57.139 58.200 -0.165 0.000 0.978 71 S CB 2.213 65.174 63.200 -0.398 0.000 1.073 71 S HN 0.730 nan 8.310 nan 0.000 0.491 72 R N 0.868 121.368 120.500 0.000 0.000 2.451 72 R HA 0.653 4.993 4.340 0.001 0.000 0.307 72 R C -1.253 175.064 176.300 0.028 0.000 0.965 72 R CA -0.152 56.014 56.100 0.110 0.000 0.865 72 R CB 0.990 31.451 30.300 0.269 0.000 1.174 72 R HN 0.875 nan 8.270 nan 0.000 0.455 73 c N 3.811 122.434 118.600 0.039 0.000 2.486 73 c HA 0.477 5.048 4.570 0.001 0.000 0.348 73 c C -1.007 173.116 174.090 0.055 0.000 1.203 73 c CA -1.560 54.798 56.329 0.047 0.000 1.911 73 c CB 2.085 44.634 42.510 0.065 0.000 2.340 73 c HN 0.672 nan 8.230 nan 0.000 0.511 74 P HA -0.076 nan 4.420 nan 0.000 0.216 74 P C 0.106 177.431 177.300 0.042 0.000 1.150 74 P CA 1.274 64.404 63.100 0.050 0.000 0.837 74 P CB 0.192 31.925 31.700 0.055 0.000 0.786 75 R N -0.936 119.590 120.500 0.044 0.000 2.664 75 R HA 0.428 4.769 4.340 0.001 0.000 0.286 75 R C 0.644 176.966 176.300 0.036 0.000 0.967 75 R CA -0.045 56.075 56.100 0.034 0.000 0.933 75 R CB 1.295 31.613 30.300 0.031 0.000 1.146 75 R HN -0.035 nan 8.270 nan 0.000 0.468 76 S N -0.002 115.713 115.700 0.024 0.000 2.733 76 S HA 0.019 4.490 4.470 0.001 0.000 0.247 76 S C -0.182 174.426 174.600 0.012 0.000 1.043 76 S CA -0.635 57.580 58.200 0.025 0.000 1.066 76 S CB 0.434 63.647 63.200 0.022 0.000 1.045 76 S HN 0.583 nan 8.310 nan 0.000 0.586 77 Q N 1.456 121.255 119.800 -0.002 0.000 2.307 77 Q HA 0.681 5.022 4.340 0.001 0.000 0.262 77 Q C 0.312 176.282 176.000 -0.049 0.000 0.961 77 Q CA -0.366 55.422 55.803 -0.026 0.000 0.882 77 Q CB 1.328 30.044 28.738 -0.037 0.000 1.264 77 Q HN 0.564 nan 8.270 nan 0.000 0.446 78 G N 2.216 110.986 108.800 -0.051 0.000 2.422 78 G HA2 -0.131 3.829 3.960 0.001 0.000 0.607 78 G HA3 -0.131 3.829 3.960 0.001 0.000 0.607 78 G C -1.235 173.659 174.900 -0.010 0.000 1.270 78 G CA -1.047 44.009 45.100 -0.074 0.000 0.992 78 G HN 0.521 nan 8.290 nan 0.000 0.499 79 K N 0.199 120.605 120.400 0.010 0.000 2.218 79 K HA 0.428 4.748 4.320 0.001 0.000 0.276 79 K C 1.663 178.316 176.600 0.087 0.000 1.022 79 K CA 0.279 56.604 56.287 0.063 0.000 0.946 79 K CB 1.382 33.939 32.500 0.095 0.000 1.000 79 K HN 0.780 nan 8.250 nan 0.000 0.468 80 S N 1.939 117.701 115.700 0.104 0.000 2.527 80 S HA -0.017 4.454 4.470 0.001 0.000 0.222 80 S C 0.418 175.107 174.600 0.148 0.000 0.985 80 S CA -0.017 58.262 58.200 0.131 0.000 0.921 80 S CB -0.051 63.241 63.200 0.153 0.000 0.772 80 S HN 0.460 nan 8.310 nan 0.000 0.529 81 L N 0.745 122.055 121.223 0.146 0.000 2.464 81 L HA 0.648 4.989 4.340 0.001 0.000 0.266 81 L C -1.763 175.227 176.870 0.199 0.000 0.965 81 L CA -0.789 54.152 54.840 0.170 0.000 0.833 81 L CB 1.898 44.044 42.059 0.145 0.000 1.296 81 L HN 0.190 nan 8.230 nan 0.000 0.405 82 I N 5.696 126.414 120.570 0.248 0.000 2.382 82 I HA 0.443 4.613 4.170 0.001 0.000 0.285 82 I C -1.622 174.739 176.117 0.407 0.000 1.007 82 I CA -0.692 60.785 61.300 0.294 0.000 1.142 82 I CB 1.459 39.646 38.000 0.312 0.000 1.289 82 I HN 0.601 nan 8.210 nan 0.000 0.453 83 Y N 7.911 128.318 120.300 0.178 0.000 2.299 83 Y HA 0.483 5.033 4.550 0.001 0.000 0.318 83 Y C -2.628 173.339 175.900 0.111 0.000 1.205 83 Y CA -1.675 56.523 58.100 0.162 0.000 1.106 83 Y CB 1.131 39.666 38.460 0.125 0.000 1.246 83 Y HN 0.447 nan 8.280 nan 0.000 0.415 84 P HA 0.440 nan 4.420 nan 0.000 0.302 84 P C 0.423 177.770 177.300 0.078 0.000 1.307 84 P CA -0.047 62.927 63.100 -0.210 0.000 0.754 84 P CB 0.795 32.315 31.700 -0.300 0.000 1.298 85 T N -5.565 109.063 114.554 0.124 0.000 3.022 85 T HA 0.375 4.725 4.350 0.001 0.000 0.250 85 T C 1.171 175.897 174.700 0.044 0.000 1.060 85 T CA 0.527 62.706 62.100 0.132 0.000 1.013 85 T CB -0.724 68.251 68.868 0.178 0.000 0.982 85 T HN 0.728 nan 8.240 nan 0.000 0.508 86 G N 1.021 109.832 108.800 0.019 0.000 2.622 86 G HA2 -0.357 3.604 3.960 0.001 0.000 0.307 86 G HA3 -0.357 3.604 3.960 0.001 0.000 0.307 86 G C 1.133 176.021 174.900 -0.020 0.000 1.226 86 G CA 0.276 45.373 45.100 -0.005 0.000 0.997 86 G HN 0.575 nan 8.290 nan 0.000 0.551 87 c N 2.193 120.772 118.600 -0.034 0.000 2.576 87 c HA 0.371 4.942 4.570 0.001 0.000 0.267 87 c C 1.739 175.774 174.090 -0.093 0.000 1.364 87 c CA 0.713 57.010 56.329 -0.053 0.000 1.723 87 c CB -1.745 40.737 42.510 -0.046 0.000 1.778 87 c HN 0.749 nan 8.230 nan 0.000 0.572 88 T N 2.784 117.269 114.554 -0.116 0.000 2.867 88 T HA 0.143 4.494 4.350 0.001 0.000 0.290 88 T C 0.557 175.100 174.700 -0.262 0.000 1.025 88 T CA 0.872 62.843 62.100 -0.216 0.000 1.146 88 T CB 0.218 68.933 68.868 -0.253 0.000 1.024 88 T HN 0.699 nan 8.240 nan 0.000 0.519 89 T N -0.523 113.855 114.554 -0.294 0.000 2.927 89 T HA 0.259 4.609 4.350 0.001 0.000 0.286 89 T C 1.643 176.111 174.700 -0.388 0.000 1.040 89 T CA -0.965 60.964 62.100 -0.284 0.000 1.010 89 T CB 0.815 69.571 68.868 -0.187 0.000 1.177 89 T HN 0.587 nan 8.240 nan 0.000 0.546 90 c N -0.213 118.195 118.600 -0.319 0.000 2.396 90 c HA -0.106 4.464 4.570 0.001 0.000 0.277 90 c C 3.068 177.017 174.090 -0.234 0.000 1.231 90 c CA 1.036 57.191 56.329 -0.290 0.000 1.775 90 c CB -1.617 40.774 42.510 -0.198 0.000 2.036 90 c HN 1.028 nan 8.230 nan 0.000 0.484 91 c N 1.187 119.670 118.600 -0.195 0.000 2.500 91 c HA -0.057 4.514 4.570 0.001 0.000 0.279 91 c C 3.058 177.049 174.090 -0.164 0.000 1.288 91 c CA 1.903 58.146 56.329 -0.145 0.000 1.710 91 c CB -1.369 41.075 42.510 -0.110 0.000 2.052 91 c HN 0.752 nan 8.230 nan 0.000 0.488 92 T N -1.034 113.392 114.554 -0.213 0.000 3.055 92 T HA 0.200 4.551 4.350 0.001 0.000 0.265 92 T C 1.032 175.495 174.700 -0.395 0.000 1.111 92 T CA 0.723 62.682 62.100 -0.235 0.000 1.118 92 T CB -0.625 68.121 68.868 -0.204 0.000 0.909 92 T HN 0.640 nan 8.240 nan 0.000 0.501 93 G N 0.580 109.094 108.800 -0.477 0.000 2.554 93 G HA2 0.410 4.370 3.960 0.001 0.000 0.238 93 G HA3 0.410 4.370 3.960 0.001 0.000 0.238 93 G C -0.892 173.854 174.900 -0.257 0.000 1.259 93 G CA -0.682 44.083 45.100 -0.559 0.000 0.843 93 G HN 0.425 nan 8.290 nan 0.000 0.582 94 Y N 0.393 120.814 120.300 0.202 0.000 2.301 94 Y HA 0.287 4.837 4.550 0.001 0.000 0.325 94 Y C 1.254 177.195 175.900 0.068 0.000 1.203 94 Y CA -0.980 57.185 58.100 0.107 0.000 1.255 94 Y CB 0.840 39.354 38.460 0.090 0.000 1.232 94 Y HN 0.508 nan 8.280 nan 0.000 0.501 95 K N 0.352 120.849 120.400 0.161 0.000 2.380 95 K HA 0.345 4.665 4.320 0.001 0.000 0.267 95 K C 0.920 177.518 176.600 -0.003 0.000 0.990 95 K CA 0.373 56.679 56.287 0.032 0.000 0.946 95 K CB 0.066 32.580 32.500 0.024 0.000 0.937 95 K HN 0.999 nan 8.250 nan 0.000 0.491 96 G N 0.726 109.447 108.800 -0.132 0.000 2.155 96 G HA2 -0.279 3.682 3.960 0.001 0.000 0.257 96 G HA3 -0.279 3.682 3.960 0.001 0.000 0.257 96 G C -0.206 174.601 174.900 -0.155 0.000 0.983 96 G CA 0.191 45.227 45.100 -0.107 0.000 0.676 96 G HN 0.665 nan 8.290 nan 0.000 0.528 97 c N -0.050 118.374 118.600 -0.294 0.000 2.408 97 c HA 0.699 5.269 4.570 0.001 0.000 0.321 97 c C -0.442 173.319 174.090 -0.548 0.000 1.245 97 c CA -1.150 55.004 56.329 -0.292 0.000 1.523 97 c CB 0.622 43.038 42.510 -0.157 0.000 2.178 97 c HN 0.333 nan 8.230 nan 0.000 0.488 98 Y N 2.101 122.276 120.300 -0.210 0.000 2.356 98 Y HA 0.484 5.035 4.550 0.001 0.000 0.334 98 Y C -0.189 175.668 175.900 -0.072 0.000 0.958 98 Y CA -0.404 57.701 58.100 0.008 0.000 1.196 98 Y CB 0.472 38.967 38.460 0.058 0.000 1.137 98 Y HN 0.601 nan 8.280 nan 0.000 0.485 99 Y N 3.121 123.498 120.300 0.129 0.000 2.330 99 Y HA 0.525 5.075 4.550 0.001 0.000 0.336 99 Y C -0.693 175.039 175.900 -0.281 0.000 1.036 99 Y CA -0.939 57.146 58.100 -0.025 0.000 1.125 99 Y CB 0.867 39.268 38.460 -0.099 0.000 1.194 99 Y HN 0.400 nan 8.280 nan 0.000 0.469 100 F N 0.698 120.493 119.950 -0.258 0.000 2.522 100 F HA 0.653 5.180 4.527 0.001 0.000 0.324 100 F C 0.843 176.502 175.800 -0.236 0.000 1.077 100 F CA -1.241 56.555 58.000 -0.340 0.000 0.944 100 F CB 1.383 39.924 39.000 -0.765 0.000 1.175 100 F HN 0.568 nan 8.300 nan 0.000 0.468 101 G N 1.417 110.245 108.800 0.047 0.000 2.651 101 G HA2 0.161 4.121 3.960 0.001 0.000 0.260 101 G HA3 0.161 4.121 3.960 0.001 0.000 0.260 101 G C 0.699 175.679 174.900 0.133 0.000 1.216 101 G CA -0.559 44.576 45.100 0.058 0.000 0.913 101 G HN 0.614 nan 8.290 nan 0.000 0.535 102 K N 0.096 120.572 120.400 0.126 0.000 2.280 102 K HA -0.102 4.219 4.320 0.001 0.000 0.202 102 K C 1.573 178.265 176.600 0.154 0.000 1.047 102 K CA 1.432 57.814 56.287 0.159 0.000 0.942 102 K CB 0.008 32.578 32.500 0.117 0.000 0.739 102 K HN 0.681 nan 8.250 nan 0.000 0.457 103 D N -0.470 120.007 120.400 0.128 0.000 2.336 103 D HA 0.021 4.662 4.640 0.001 0.000 0.229 103 D C 1.085 177.480 176.300 0.158 0.000 1.061 103 D CA 0.656 54.728 54.000 0.119 0.000 0.875 103 D CB -0.102 40.749 40.800 0.086 0.000 0.904 103 D HN 0.234 nan 8.370 nan 0.000 0.525 104 G N 0.184 109.120 108.800 0.226 0.000 2.162 104 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 104 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 104 G C 0.227 175.346 174.900 0.365 0.000 0.976 104 G CA 0.208 45.492 45.100 0.307 0.000 0.655 104 G HN 0.494 nan 8.290 nan 0.000 0.533 105 K N -0.007 120.563 120.400 0.283 0.000 2.172 105 K HA 0.493 4.814 4.320 0.001 0.000 0.276 105 K C 0.021 176.752 176.600 0.217 0.000 1.013 105 K CA -0.953 55.488 56.287 0.257 0.000 0.913 105 K CB 0.554 33.128 32.500 0.123 0.000 1.055 105 K HN 0.079 nan 8.250 nan 0.000 0.461 106 F N 4.336 124.258 119.950 -0.046 0.000 2.529 106 F HA 0.001 4.528 4.527 0.001 0.000 0.365 106 F C 0.529 176.151 175.800 -0.297 0.000 1.102 106 F CA 0.165 57.807 58.000 -0.597 0.000 1.271 106 F CB 0.584 39.210 39.000 -0.624 0.000 1.120 106 F HN 0.265 nan 8.300 nan 0.000 0.579 107 V N 3.990 123.176 119.914 -1.213 0.000 2.840 107 V HA 0.129 4.249 4.120 0.001 0.000 0.234 107 V C 0.203 175.613 176.094 -1.140 0.000 1.159 107 V CA 1.009 62.795 62.300 -0.856 0.000 1.194 107 V CB 0.424 31.990 31.823 -0.429 0.000 0.971 107 V HN 1.025 nan 8.190 nan 0.000 0.494 108 c N -1.255 116.633 118.600 -1.188 0.000 3.303 108 c HA 0.592 5.163 4.570 0.001 0.000 0.340 108 c C -0.603 173.437 174.090 -0.083 0.000 1.274 108 c CA -1.158 54.825 56.329 -0.576 0.000 1.234 108 c CB 1.073 43.414 42.510 -0.281 0.000 1.532 108 c HN 0.488 nan 8.230 nan 0.000 0.483 109 E N 0.844 121.119 120.200 0.126 0.000 2.354 109 E HA 0.482 4.832 4.350 0.001 0.000 0.269 109 E C 0.814 177.424 176.600 0.017 0.000 1.036 109 E CA 0.165 56.561 56.400 -0.007 0.000 0.876 109 E CB 1.296 30.911 29.700 -0.142 0.000 1.009 109 E HN 1.040 nan 8.360 nan 0.000 0.416 110 G N 2.585 111.445 108.800 0.099 0.000 2.594 110 G HA2 -0.031 3.930 3.960 0.001 0.000 0.243 110 G HA3 -0.031 3.930 3.960 0.001 0.000 0.243 110 G C 0.091 174.991 174.900 -0.000 0.000 1.229 110 G CA -0.148 44.995 45.100 0.072 0.000 0.843 110 G HN 0.726 nan 8.290 nan 0.000 0.578 111 E N -0.512 119.671 120.200 -0.029 0.000 2.514 111 E HA 0.126 4.477 4.350 0.001 0.000 0.215 111 E C 0.697 177.299 176.600 0.004 0.000 0.946 111 E CA -0.082 56.306 56.400 -0.019 0.000 1.038 111 E CB 0.841 30.518 29.700 -0.039 0.000 1.069 111 E HN 0.320 nan 8.360 nan 0.000 0.503 112 S N 1.114 116.823 115.700 0.015 0.000 2.646 112 S HA 0.182 4.653 4.470 0.001 0.000 0.276 112 S C -0.364 174.324 174.600 0.148 0.000 1.222 112 S CA -0.738 57.497 58.200 0.057 0.000 1.014 112 S CB 0.864 64.078 63.200 0.023 0.000 0.991 112 S HN 0.046 nan 8.310 nan 0.000 0.533 113 D N 2.180 122.659 120.400 0.133 0.000 2.341 113 D HA 0.152 4.792 4.640 0.001 0.000 0.245 113 D C 0.371 176.779 176.300 0.181 0.000 1.106 113 D CA -0.077 53.996 54.000 0.123 0.000 0.905 113 D CB 0.420 41.259 40.800 0.065 0.000 1.202 113 D HN 0.366 nan 8.370 nan 0.000 0.426 114 E N 1.217 121.441 120.200 0.040 0.000 2.404 114 E HA 0.175 4.526 4.350 0.001 0.000 0.261 114 E C -1.702 174.821 176.600 -0.128 0.000 1.074 114 E CA -0.968 55.308 56.400 -0.206 0.000 0.917 114 E CB 0.071 29.627 29.700 -0.240 0.000 0.965 114 E HN 0.258 nan 8.360 nan 0.000 0.433 115 P HA 0.000 nan 4.420 nan 0.000 0.216 115 P CA 0.000 63.057 63.100 -0.071 0.000 0.800 115 P CB 0.000 31.663 31.700 -0.061 0.000 0.726