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 1ws7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATVHKVGDS TGWTTLVPYD YAKWASSNKF HVGDSLLFNY NNKFHNVLQV DATA SEQUENCE DQEQFKScNS SSPAASYTSG ADSIPLKRPG TFYFLCGIPG HcQLGQKVEI DATA SEQUENCE KVD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 A N 0.357 123.183 122.820 0.011 0.000 2.577 2 A HA 0.616 4.936 4.320 0.000 0.000 0.233 2 A C 0.309 177.874 177.584 -0.031 0.000 1.076 2 A CA 0.643 52.687 52.037 0.012 0.000 0.767 2 A CB 0.056 19.062 19.000 0.011 0.000 1.017 2 A HN 0.734 nan 8.150 nan 0.000 0.511 3 T N 0.705 115.219 114.554 -0.066 0.000 2.886 3 T HA 0.476 4.826 4.350 0.000 0.000 0.292 3 T C -0.719 173.795 174.700 -0.309 0.000 1.012 3 T CA -0.378 61.594 62.100 -0.213 0.000 0.982 3 T CB 1.464 70.135 68.868 -0.329 0.000 1.018 3 T HN 0.489 nan 8.240 nan 0.000 0.451 4 V N 4.795 124.541 119.914 -0.281 0.000 2.364 4 V HA 0.278 4.398 4.120 0.000 0.000 0.272 4 V C -0.122 175.815 176.094 -0.261 0.000 1.036 4 V CA -0.701 61.483 62.300 -0.193 0.000 0.880 4 V CB 0.448 32.215 31.823 -0.093 0.000 0.991 4 V HN 0.814 nan 8.190 nan 0.000 0.460 5 H N 4.700 123.825 119.070 0.091 0.000 2.690 5 H HA 0.251 4.807 4.556 0.000 0.000 0.289 5 H C 0.124 175.592 175.328 0.234 0.000 1.089 5 H CA -0.442 55.735 56.048 0.216 0.000 1.299 5 H CB 1.085 31.076 29.762 0.380 0.000 1.405 5 H HN 0.512 nan 8.280 nan 0.000 0.463 6 K N 4.140 124.710 120.400 0.284 0.000 2.278 6 K HA 0.119 4.439 4.320 0.000 0.000 0.289 6 K C -0.278 176.246 176.600 -0.127 0.000 1.080 6 K CA -0.449 55.871 56.287 0.055 0.000 0.934 6 K CB 0.234 32.759 32.500 0.041 0.000 1.093 6 K HN 0.302 nan 8.250 nan 0.000 0.459 7 V N 4.208 123.715 119.914 -0.679 0.000 2.475 7 V HA -0.008 4.112 4.120 0.000 0.000 0.292 7 V C 1.404 176.846 176.094 -1.088 0.000 1.003 7 V CA 1.354 62.735 62.300 -1.531 0.000 1.120 7 V CB 0.179 31.041 31.823 -1.601 0.000 0.937 7 V HN 1.154 nan 8.190 nan 0.000 0.476 8 G N 3.262 111.106 108.800 -1.594 0.000 2.148 8 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 8 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 8 G C 0.169 174.806 174.900 -0.439 0.000 0.981 8 G CA 0.157 44.744 45.100 -0.854 0.000 0.670 8 G HN 0.857 nan 8.290 nan 0.000 0.528 9 D N -0.690 119.588 120.400 -0.203 0.000 3.321 9 D HA -0.303 4.337 4.640 0.000 0.000 0.178 9 D C 2.033 178.303 176.300 -0.050 0.000 1.208 9 D CA 2.820 56.849 54.000 0.047 0.000 1.074 9 D CB -1.400 39.518 40.800 0.197 0.000 0.560 9 D HN 1.260 nan 8.370 nan 0.000 0.618 10 S N -0.913 114.783 115.700 -0.006 0.000 2.442 10 S HA -0.123 4.347 4.470 0.000 0.000 0.236 10 S C 1.739 176.304 174.600 -0.058 0.000 1.007 10 S CA 2.259 60.447 58.200 -0.020 0.000 0.965 10 S CB -0.388 62.818 63.200 0.009 0.000 0.773 10 S HN 0.497 nan 8.310 nan 0.000 0.504 11 T N 1.518 115.997 114.554 -0.126 0.000 2.867 11 T HA 0.356 4.706 4.350 0.000 0.000 0.268 11 T C 1.353 175.944 174.700 -0.182 0.000 1.057 11 T CA 0.961 62.946 62.100 -0.192 0.000 1.136 11 T CB -1.189 67.433 68.868 -0.411 0.000 0.874 11 T HN 1.017 nan 8.240 nan 0.000 0.466 12 G N 0.621 109.298 108.800 -0.204 0.000 2.598 12 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 12 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 12 G C -0.550 174.401 174.900 0.085 0.000 1.302 12 G CA -0.130 44.931 45.100 -0.064 0.000 0.903 12 G HN 0.507 nan 8.290 nan 0.000 0.575 13 W N 2.073 123.339 121.300 -0.057 0.000 2.283 13 W HA 0.574 5.234 4.660 0.000 0.000 0.317 13 W C 0.011 176.400 176.519 -0.217 0.000 1.042 13 W CA 0.222 57.507 57.345 -0.100 0.000 1.348 13 W CB 0.954 30.402 29.460 -0.021 0.000 1.216 13 W HN 0.923 nan 8.180 nan 0.000 0.404 14 T N 1.778 116.160 114.554 -0.286 0.000 2.711 14 T HA 0.277 4.627 4.350 0.000 0.000 0.302 14 T C 0.530 175.038 174.700 -0.319 0.000 1.373 14 T CA 0.100 61.934 62.100 -0.443 0.000 1.000 14 T CB 1.557 70.353 68.868 -0.119 0.000 1.483 14 T HN 0.264 nan 8.240 nan 0.000 0.499 15 T N 0.388 114.809 114.554 -0.222 0.000 3.058 15 T HA 0.257 4.607 4.350 0.000 0.000 0.278 15 T C 1.796 176.441 174.700 -0.092 0.000 0.974 15 T CA -0.335 61.654 62.100 -0.186 0.000 0.893 15 T CB 0.039 68.680 68.868 -0.378 0.000 1.138 15 T HN 0.336 nan 8.240 nan 0.000 0.529 16 L N 2.356 123.554 121.223 -0.043 0.000 2.081 16 L HA 0.082 4.422 4.340 0.000 0.000 0.212 16 L C 1.264 178.126 176.870 -0.013 0.000 1.080 16 L CA 1.464 56.293 54.840 -0.018 0.000 0.754 16 L CB -1.023 41.043 42.059 0.011 0.000 0.893 16 L HN 0.546 nan 8.230 nan 0.000 0.433 17 V N -4.986 114.927 119.914 -0.002 0.000 3.078 17 V HA 0.595 4.715 4.120 0.000 0.000 0.311 17 V C -2.646 173.463 176.094 0.027 0.000 1.138 17 V CA -2.182 60.126 62.300 0.013 0.000 1.007 17 V CB 1.193 33.034 31.823 0.030 0.000 1.045 17 V HN -0.117 nan 8.190 nan 0.000 0.432 18 P HA 0.413 nan 4.420 nan 0.000 0.271 18 P C -1.713 175.611 177.300 0.039 0.000 1.216 18 P CA 0.317 63.428 63.100 0.019 0.000 0.776 18 P CB 0.062 31.759 31.700 -0.004 0.000 0.881 19 Y N 1.114 121.333 120.300 -0.136 0.000 2.401 19 Y HA 0.229 4.779 4.550 0.000 0.000 0.330 19 Y C -0.763 174.944 175.900 -0.320 0.000 1.071 19 Y CA -0.890 57.039 58.100 -0.284 0.000 1.049 19 Y CB 1.640 39.794 38.460 -0.510 0.000 1.239 19 Y HN 0.258 nan 8.280 nan 0.000 0.437 20 D N 5.333 125.249 120.400 -0.808 0.000 2.470 20 D HA 0.038 4.678 4.640 0.000 0.000 0.226 20 D C 0.297 176.416 176.300 -0.302 0.000 1.196 20 D CA 0.480 54.237 54.000 -0.406 0.000 0.979 20 D CB 0.108 40.735 40.800 -0.289 0.000 1.059 20 D HN 0.733 nan 8.370 nan 0.000 0.515 21 Y N 1.556 122.001 120.300 0.242 0.000 2.293 21 Y HA -0.166 4.384 4.550 0.000 0.000 0.291 21 Y C 2.440 178.617 175.900 0.461 0.000 1.137 21 Y CA 1.010 59.407 58.100 0.495 0.000 1.202 21 Y CB 0.013 38.787 38.460 0.524 0.000 0.990 21 Y HN 0.488 nan 8.280 nan 0.000 0.537 22 A N 0.315 123.393 122.820 0.430 0.000 1.902 22 A HA -0.240 4.080 4.320 0.000 0.000 0.217 22 A C 2.191 179.919 177.584 0.239 0.000 1.181 22 A CA 1.910 54.147 52.037 0.332 0.000 0.623 22 A CB -0.582 18.567 19.000 0.247 0.000 0.818 22 A HN 0.404 nan 8.150 nan 0.000 0.443 23 K N -1.736 118.756 120.400 0.153 0.000 2.097 23 K HA -0.208 4.113 4.320 0.000 0.000 0.206 23 K C 1.836 178.500 176.600 0.106 0.000 1.049 23 K CA 1.556 57.886 56.287 0.072 0.000 0.933 23 K CB -0.307 32.181 32.500 -0.019 0.000 0.717 23 K HN 0.674 nan 8.250 nan 0.000 0.442 24 W N 1.149 122.485 121.300 0.060 0.000 2.355 24 W HA -0.191 4.469 4.660 0.000 0.000 0.309 24 W C 1.882 178.506 176.519 0.175 0.000 1.206 24 W CA 2.246 59.680 57.345 0.148 0.000 1.284 24 W CB -0.478 29.181 29.460 0.332 0.000 1.145 24 W HN 0.125 nan 8.180 nan 0.000 0.502 25 A N -0.021 122.944 122.820 0.242 0.000 1.940 25 A HA -0.216 4.104 4.320 0.000 0.000 0.219 25 A C 2.014 179.537 177.584 -0.103 0.000 1.176 25 A CA 2.274 54.339 52.037 0.047 0.000 0.631 25 A CB -1.262 17.969 19.000 0.385 0.000 0.814 25 A HN 0.301 nan 8.150 nan 0.000 0.446 26 S N 0.295 115.970 115.700 -0.040 0.000 2.447 26 S HA -0.103 4.368 4.470 0.000 0.000 0.233 26 S C 1.993 176.484 174.600 -0.183 0.000 1.006 26 S CA 1.353 59.509 58.200 -0.073 0.000 0.957 26 S CB -0.314 62.877 63.200 -0.016 0.000 0.773 26 S HN 0.880 nan 8.310 nan 0.000 0.507 27 S N 1.098 116.638 115.700 -0.266 0.000 2.603 27 S HA 0.174 4.644 4.470 0.000 0.000 0.220 27 S C 0.333 174.677 174.600 -0.427 0.000 0.967 27 S CA -0.353 57.676 58.200 -0.285 0.000 0.920 27 S CB -0.091 62.968 63.200 -0.234 0.000 0.773 27 S HN 0.281 nan 8.310 nan 0.000 0.529 28 N N 1.226 119.557 118.700 -0.615 0.000 2.328 28 N HA 0.363 5.103 4.740 0.000 0.000 0.299 28 N C -1.509 173.455 175.510 -0.910 0.000 1.179 28 N CA -0.525 52.001 53.050 -0.874 0.000 0.793 28 N CB 1.912 39.512 38.487 -1.479 0.000 1.366 28 N HN 0.190 nan 8.380 nan 0.000 0.493 29 K N 1.920 121.772 120.400 -0.913 0.000 2.507 29 K HA 0.347 4.667 4.320 0.000 0.000 0.253 29 K C -1.397 174.628 176.600 -0.958 0.000 0.969 29 K CA -0.397 55.444 56.287 -0.743 0.000 0.908 29 K CB 0.430 32.632 32.500 -0.496 0.000 1.127 29 K HN 0.324 nan 8.250 nan 0.000 0.437 30 F N 3.367 123.042 119.950 -0.458 0.000 2.405 30 F HA 0.327 4.854 4.527 0.000 0.000 0.355 30 F C 0.410 176.140 175.800 -0.117 0.000 1.121 30 F CA -0.446 57.347 58.000 -0.345 0.000 1.112 30 F CB 0.922 39.764 39.000 -0.263 0.000 1.126 30 F HN 0.467 nan 8.300 nan 0.000 0.481 31 H N 0.710 119.895 119.070 0.192 0.000 2.690 31 H HA 0.453 5.009 4.556 0.000 0.000 0.368 31 H C -0.731 174.675 175.328 0.130 0.000 1.150 31 H CA -1.529 54.597 56.048 0.131 0.000 1.174 31 H CB 1.957 31.770 29.762 0.085 0.000 1.684 31 H HN 0.296 nan 8.280 nan 0.000 0.538 32 V N 1.969 122.020 119.914 0.228 0.000 2.720 32 V HA -0.002 4.119 4.120 0.000 0.000 0.307 32 V C 1.377 177.545 176.094 0.124 0.000 1.071 32 V CA 2.031 64.415 62.300 0.141 0.000 1.199 32 V CB 0.410 32.291 31.823 0.096 0.000 0.900 32 V HN 1.232 nan 8.190 nan 0.000 0.494 33 G N 3.228 112.084 108.800 0.092 0.000 2.254 33 G HA2 -0.183 3.777 3.960 0.000 0.000 0.225 33 G HA3 -0.183 3.777 3.960 0.000 0.000 0.225 33 G C 0.021 174.970 174.900 0.082 0.000 1.003 33 G CA 0.118 45.262 45.100 0.073 0.000 0.622 33 G HN 0.676 nan 8.290 nan 0.000 0.507 34 D N 0.677 121.156 120.400 0.132 0.000 2.414 34 D HA 0.625 5.265 4.640 0.000 0.000 0.259 34 D C 0.935 177.312 176.300 0.129 0.000 1.269 34 D CA 0.942 55.036 54.000 0.157 0.000 1.028 34 D CB 1.177 42.179 40.800 0.337 0.000 1.093 34 D HN 0.869 nan 8.370 nan 0.000 0.545 35 S N -1.280 114.510 115.700 0.151 0.000 2.607 35 S HA 0.672 5.142 4.470 0.000 0.000 0.273 35 S C -1.215 173.461 174.600 0.127 0.000 1.148 35 S CA -0.992 57.257 58.200 0.083 0.000 0.833 35 S CB 0.831 64.039 63.200 0.014 0.000 1.130 35 S HN 0.283 nan 8.310 nan 0.000 0.470 36 L N 1.502 122.728 121.223 0.006 0.000 2.334 36 L HA 0.687 5.027 4.340 0.000 0.000 0.276 36 L C -1.241 175.545 176.870 -0.139 0.000 1.014 36 L CA -0.988 53.808 54.840 -0.073 0.000 0.815 36 L CB 1.696 43.600 42.059 -0.258 0.000 1.268 36 L HN 0.682 nan 8.230 nan 0.000 0.428 37 L N 3.112 124.208 121.223 -0.211 0.000 2.342 37 L HA 0.518 4.858 4.340 0.000 0.000 0.276 37 L C -1.326 175.360 176.870 -0.307 0.000 0.997 37 L CA 0.124 54.866 54.840 -0.163 0.000 0.838 37 L CB 0.905 42.907 42.059 -0.095 0.000 1.224 37 L HN 0.210 nan 8.230 nan 0.000 0.416 38 F N 3.916 123.720 119.950 -0.245 0.000 2.334 38 F HA 0.444 4.971 4.527 0.000 0.000 0.367 38 F C 0.466 176.276 175.800 0.016 0.000 1.115 38 F CA -0.219 57.650 58.000 -0.218 0.000 1.116 38 F CB 0.709 39.474 39.000 -0.391 0.000 1.230 38 F HN 0.505 nan 8.300 nan 0.000 0.484 39 N N 4.095 122.889 118.700 0.158 0.000 2.419 39 N HA 0.585 5.325 4.740 0.000 0.000 0.277 39 N C -1.368 174.304 175.510 0.271 0.000 1.006 39 N CA -0.619 52.478 53.050 0.078 0.000 0.923 39 N CB 1.372 39.862 38.487 0.004 0.000 1.140 39 N HN 0.554 nan 8.380 nan 0.000 0.488 40 Y N -0.988 119.394 120.300 0.137 0.000 2.741 40 Y HA 0.349 4.899 4.550 0.000 0.000 0.339 40 Y C -1.402 174.616 175.900 0.196 0.000 1.226 40 Y CA -1.456 56.763 58.100 0.198 0.000 1.072 40 Y CB 0.635 39.286 38.460 0.318 0.000 1.331 40 Y HN 0.250 nan 8.280 nan 0.000 0.453 41 N N 2.039 120.997 118.700 0.430 0.000 2.402 41 N HA 0.023 4.763 4.740 0.000 0.000 0.259 41 N C 0.085 175.798 175.510 0.338 0.000 1.167 41 N CA 0.475 53.690 53.050 0.274 0.000 0.949 41 N CB 0.095 38.801 38.487 0.365 0.000 1.212 41 N HN 0.939 nan 8.380 nan 0.000 0.493 42 N N 2.243 121.010 118.700 0.111 0.000 2.609 42 N HA -0.118 4.623 4.740 0.000 0.000 0.190 42 N C 1.179 176.718 175.510 0.049 0.000 1.157 42 N CA 0.337 53.520 53.050 0.221 0.000 0.918 42 N CB 0.258 38.778 38.487 0.055 0.000 0.978 42 N HN 0.426 nan 8.380 nan 0.000 0.448 43 K N 0.179 120.449 120.400 -0.216 0.000 2.243 43 K HA 0.031 4.351 4.320 0.000 0.000 0.201 43 K C 0.218 176.517 176.600 -0.502 0.000 1.051 43 K CA 0.678 56.666 56.287 -0.499 0.000 0.970 43 K CB 0.101 32.031 32.500 -0.950 0.000 0.755 43 K HN 0.279 nan 8.250 nan 0.000 0.465 44 F N -0.578 119.385 119.950 0.023 0.000 2.706 44 F HA 0.260 4.787 4.527 0.000 0.000 0.313 44 F C 0.522 176.092 175.800 -0.383 0.000 1.096 44 F CA -0.826 57.069 58.000 -0.176 0.000 1.219 44 F CB 0.577 39.424 39.000 -0.256 0.000 1.051 44 F HN -0.078 nan 8.300 nan 0.000 0.568 45 H N 0.365 119.622 119.070 0.311 0.000 2.960 45 H HA 0.448 5.004 4.556 0.000 0.000 0.338 45 H C -0.998 174.377 175.328 0.078 0.000 1.261 45 H CA -0.934 55.221 56.048 0.179 0.000 1.136 45 H CB 1.862 31.695 29.762 0.118 0.000 1.875 45 H HN 0.049 nan 8.280 nan 0.000 0.550 46 N N -0.901 117.861 118.700 0.103 0.000 2.934 46 N HA 0.431 5.171 4.740 0.000 0.000 0.253 46 N C -1.816 173.693 175.510 -0.001 0.000 1.466 46 N CA -0.703 52.358 53.050 0.018 0.000 0.858 46 N CB 2.293 40.837 38.487 0.095 0.000 1.459 46 N HN 0.138 nan 8.380 nan 0.000 0.532 47 V N 1.179 121.064 119.914 -0.049 0.000 2.443 47 V HA 0.454 4.574 4.120 0.000 0.000 0.293 47 V C -0.525 175.625 176.094 0.094 0.000 1.021 47 V CA -0.580 61.623 62.300 -0.161 0.000 0.848 47 V CB 1.200 32.563 31.823 -0.766 0.000 0.998 47 V HN 0.487 nan 8.190 nan 0.000 0.424 48 L N 4.235 125.549 121.223 0.151 0.000 2.341 48 L HA 0.606 4.946 4.340 0.000 0.000 0.278 48 L C -0.188 176.806 176.870 0.206 0.000 1.005 48 L CA -0.475 54.468 54.840 0.172 0.000 0.818 48 L CB 2.052 44.182 42.059 0.118 0.000 1.259 48 L HN 0.599 nan 8.230 nan 0.000 0.418 49 Q N 3.198 123.097 119.800 0.165 0.000 2.274 49 Q HA 0.592 4.932 4.340 0.000 0.000 0.256 49 Q C -0.973 175.013 176.000 -0.023 0.000 0.927 49 Q CA -0.496 55.269 55.803 -0.063 0.000 0.939 49 Q CB 1.932 30.659 28.738 -0.018 0.000 1.201 49 Q HN 0.603 nan 8.270 nan 0.000 0.426 50 V N 0.375 120.272 119.914 -0.029 0.000 3.156 50 V HA 0.607 4.727 4.120 0.000 0.000 0.311 50 V C -0.865 175.245 176.094 0.027 0.000 1.208 50 V CA -1.021 61.297 62.300 0.030 0.000 1.063 50 V CB 1.801 33.673 31.823 0.081 0.000 1.098 50 V HN 0.911 nan 8.190 nan 0.000 0.452 51 D N -0.562 119.825 120.400 -0.022 0.000 2.432 51 D HA 0.252 4.892 4.640 0.000 0.000 0.258 51 D C 0.994 177.070 176.300 -0.373 0.000 1.146 51 D CA -0.124 53.818 54.000 -0.096 0.000 1.015 51 D CB 1.004 41.764 40.800 -0.067 0.000 1.107 51 D HN 0.760 nan 8.370 nan 0.000 0.529 52 Q N -0.446 118.979 119.800 -0.625 0.000 2.077 52 Q HA -0.281 4.059 4.340 0.000 0.000 0.206 52 Q C 1.576 177.360 176.000 -0.359 0.000 0.989 52 Q CA 1.943 57.194 55.803 -0.919 0.000 0.853 52 Q CB -0.017 28.413 28.738 -0.513 0.000 0.907 52 Q HN 0.613 nan 8.270 nan 0.000 0.418 53 E N 0.010 120.094 120.200 -0.193 0.000 2.058 53 E HA -0.257 4.093 4.350 0.000 0.000 0.194 53 E C 2.166 178.729 176.600 -0.062 0.000 0.997 53 E CA 1.623 57.967 56.400 -0.094 0.000 0.801 53 E CB -0.114 29.546 29.700 -0.066 0.000 0.746 53 E HN 0.502 nan 8.360 nan 0.000 0.450 54 Q N -0.143 119.624 119.800 -0.056 0.000 2.119 54 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 54 Q C 2.016 178.027 176.000 0.017 0.000 0.972 54 Q CA 1.110 56.903 55.803 -0.016 0.000 0.847 54 Q CB -0.218 28.519 28.738 -0.001 0.000 0.903 54 Q HN 0.242 nan 8.270 nan 0.000 0.433 55 F N 2.014 121.871 119.950 -0.155 0.000 2.102 55 F HA -0.223 4.304 4.527 0.000 0.000 0.298 55 F C 2.261 178.035 175.800 -0.044 0.000 1.105 55 F CA 1.701 59.647 58.000 -0.090 0.000 1.239 55 F CB -0.055 38.818 39.000 -0.213 0.000 0.991 55 F HN -0.151 nan 8.300 nan 0.000 0.474 56 K N 0.025 120.419 120.400 -0.010 0.000 2.032 56 K HA -0.181 4.140 4.320 0.000 0.000 0.209 56 K C 2.019 178.556 176.600 -0.106 0.000 1.048 56 K CA 1.820 58.068 56.287 -0.066 0.000 0.927 56 K CB -0.387 32.117 32.500 0.006 0.000 0.712 56 K HN 0.419 nan 8.250 nan 0.000 0.441 57 S N -0.659 114.996 115.700 -0.074 0.000 2.593 57 S HA 0.017 4.487 4.470 0.000 0.000 0.217 57 S C 0.788 175.346 174.600 -0.070 0.000 0.966 57 S CA 0.260 58.423 58.200 -0.061 0.000 0.914 57 S CB -0.549 62.628 63.200 -0.038 0.000 0.776 57 S HN 0.424 nan 8.310 nan 0.000 0.523 58 c N 2.013 120.552 118.600 -0.102 0.000 4.454 58 c HA -0.153 4.417 4.570 0.000 0.000 0.298 58 c C 0.353 174.423 174.090 -0.034 0.000 1.384 58 c CA 0.460 56.739 56.329 -0.083 0.000 2.002 58 c CB -3.095 39.366 42.510 -0.081 0.000 1.249 58 c HN 0.882 nan 8.230 nan 0.000 0.783 59 N N 0.543 119.230 118.700 -0.021 0.000 2.414 59 N HA 0.432 5.172 4.740 0.000 0.000 0.256 59 N C 0.628 176.144 175.510 0.009 0.000 1.029 59 N CA 0.476 53.520 53.050 -0.008 0.000 0.948 59 N CB 0.987 39.466 38.487 -0.012 0.000 1.102 59 N HN 0.506 nan 8.380 nan 0.000 0.496 60 S N 1.005 116.711 115.700 0.009 0.000 2.601 60 S HA 0.152 4.622 4.470 0.000 0.000 0.244 60 S C 0.804 175.409 174.600 0.008 0.000 1.001 60 S CA -0.510 57.702 58.200 0.019 0.000 0.984 60 S CB 0.005 63.219 63.200 0.023 0.000 0.842 60 S HN 0.363 nan 8.310 nan 0.000 0.474 61 S N 1.531 117.232 115.700 0.002 0.000 2.436 61 S HA 0.173 4.643 4.470 0.000 0.000 0.228 61 S C 0.977 175.575 174.600 -0.003 0.000 1.014 61 S CA 0.499 58.697 58.200 -0.003 0.000 0.950 61 S CB 0.050 63.247 63.200 -0.006 0.000 0.784 61 S HN 0.549 nan 8.310 nan 0.000 0.504 62 S N 2.324 118.023 115.700 -0.001 0.000 2.235 62 S HA 0.304 4.774 4.470 0.000 0.000 0.152 62 S C -2.823 171.777 174.600 0.000 0.000 1.649 62 S CA -1.443 56.755 58.200 -0.003 0.000 1.277 62 S CB 0.297 63.494 63.200 -0.005 0.000 1.299 62 S HN 0.149 nan 8.310 nan 0.000 0.388 63 P HA 0.259 nan 4.420 nan 0.000 0.271 63 P C 0.691 177.988 177.300 -0.006 0.000 1.218 63 P CA -0.200 62.904 63.100 0.005 0.000 0.780 63 P CB 1.225 32.929 31.700 0.006 0.000 0.901 64 A N 2.411 125.232 122.820 0.002 0.000 1.970 64 A HA 0.365 4.686 4.320 0.000 0.000 0.216 64 A C 1.070 178.640 177.584 -0.024 0.000 1.170 64 A CA 1.466 53.504 52.037 0.002 0.000 0.645 64 A CB -0.502 18.512 19.000 0.023 0.000 0.816 64 A HN 0.812 nan 8.150 nan 0.000 0.447 65 A N -1.488 121.307 122.820 -0.041 0.000 2.589 65 A HA 0.597 4.917 4.320 0.000 0.000 0.296 65 A C -0.556 176.891 177.584 -0.228 0.000 1.062 65 A CA 0.280 52.212 52.037 -0.174 0.000 0.686 65 A CB 0.723 19.598 19.000 -0.207 0.000 1.282 65 A HN 0.722 nan 8.150 nan 0.000 0.404 66 S N 0.903 116.382 115.700 -0.367 0.000 2.552 66 S HA 0.750 5.220 4.470 0.000 0.000 0.314 66 S C -1.556 172.816 174.600 -0.380 0.000 1.099 66 S CA -0.267 57.789 58.200 -0.240 0.000 1.070 66 S CB 0.203 63.339 63.200 -0.107 0.000 0.998 66 S HN 0.514 nan 8.310 nan 0.000 0.474 67 Y N 2.118 122.415 120.300 -0.005 0.000 2.377 67 Y HA 0.488 5.038 4.550 0.000 0.000 0.339 67 Y C 1.375 177.327 175.900 0.087 0.000 1.011 67 Y CA -0.727 57.382 58.100 0.015 0.000 1.093 67 Y CB 2.212 40.650 38.460 -0.037 0.000 1.201 67 Y HN 0.722 nan 8.280 nan 0.000 0.455 68 T N -3.927 110.779 114.554 0.254 0.000 3.475 68 T HA 0.051 4.401 4.350 0.000 0.000 0.310 68 T C 0.972 175.790 174.700 0.198 0.000 0.963 68 T CA 0.194 62.453 62.100 0.265 0.000 0.985 68 T CB -0.419 68.535 68.868 0.144 0.000 1.198 68 T HN 0.570 nan 8.240 nan 0.000 0.508 69 S N 0.902 116.694 115.700 0.153 0.000 2.461 69 S HA 0.393 4.863 4.470 0.000 0.000 0.228 69 S C 2.220 176.716 174.600 -0.173 0.000 1.005 69 S CA 0.955 59.160 58.200 0.009 0.000 0.942 69 S CB -0.669 62.542 63.200 0.019 0.000 0.776 69 S HN 1.549 nan 8.310 nan 0.000 0.514 70 G N 0.593 109.097 108.800 -0.494 0.000 2.199 70 G HA2 -0.052 3.908 3.960 0.000 0.000 0.254 70 G HA3 -0.052 3.908 3.960 0.000 0.000 0.254 70 G C 0.329 174.799 174.900 -0.716 0.000 0.982 70 G CA -0.218 44.202 45.100 -1.133 0.000 0.632 70 G HN 1.735 nan 8.290 nan 0.000 0.529 71 A N 0.711 123.339 122.820 -0.321 0.000 3.448 71 A HA 0.537 4.857 4.320 0.000 0.000 0.232 71 A C -0.429 177.128 177.584 -0.045 0.000 1.018 71 A CA -0.052 51.902 52.037 -0.139 0.000 0.996 71 A CB 0.425 19.360 19.000 -0.109 0.000 1.283 71 A HN 0.176 nan 8.150 nan 0.000 0.586 72 D N 1.436 121.848 120.400 0.021 0.000 2.383 72 D HA 0.183 4.823 4.640 0.000 0.000 0.252 72 D C 0.032 176.306 176.300 -0.043 0.000 1.166 72 D CA 0.741 54.741 54.000 0.001 0.000 0.879 72 D CB 1.577 42.343 40.800 -0.056 0.000 1.164 72 D HN 0.245 nan 8.370 nan 0.000 0.462 73 S N 3.033 118.695 115.700 -0.064 0.000 2.474 73 S HA 0.404 4.874 4.470 0.000 0.000 0.320 73 S C -0.256 174.274 174.600 -0.116 0.000 1.067 73 S CA -0.786 57.373 58.200 -0.068 0.000 1.127 73 S CB -0.243 62.935 63.200 -0.035 0.000 0.971 73 S HN 0.274 nan 8.310 nan 0.000 0.472 74 I N 7.752 128.218 120.570 -0.174 0.000 2.339 74 I HA 0.394 4.564 4.170 0.000 0.000 0.290 74 I C -1.980 174.071 176.117 -0.110 0.000 0.994 74 I CA -2.493 58.675 61.300 -0.220 0.000 1.191 74 I CB 1.921 39.664 38.000 -0.429 0.000 1.343 74 I HN 0.448 nan 8.210 nan 0.000 0.458 75 P HA 0.185 nan 4.420 nan 0.000 0.274 75 P C -0.938 176.321 177.300 -0.069 0.000 1.231 75 P CA -0.228 62.851 63.100 -0.036 0.000 0.790 75 P CB 1.247 32.939 31.700 -0.013 0.000 0.951 76 L N 3.265 124.460 121.223 -0.045 0.000 2.435 76 L HA 0.333 4.673 4.340 0.000 0.000 0.253 76 L C 1.213 178.062 176.870 -0.035 0.000 1.087 76 L CA -0.193 54.594 54.840 -0.090 0.000 0.950 76 L CB 0.672 42.728 42.059 -0.004 0.000 1.304 76 L HN 0.270 nan 8.230 nan 0.000 0.453 77 K N 1.525 121.888 120.400 -0.062 0.000 2.374 77 K HA 0.269 4.590 4.320 0.000 0.000 0.196 77 K C 0.047 176.660 176.600 0.022 0.000 1.023 77 K CA 0.043 56.326 56.287 -0.006 0.000 1.103 77 K CB 0.593 33.091 32.500 -0.003 0.000 0.848 77 K HN 0.433 nan 8.250 nan 0.000 0.528 78 R N 1.180 121.694 120.500 0.023 0.000 2.604 78 R HA 0.281 4.621 4.340 0.000 0.000 0.281 78 R C -2.826 173.632 176.300 0.264 0.000 1.020 78 R CA -1.937 54.245 56.100 0.136 0.000 0.899 78 R CB 1.815 32.228 30.300 0.189 0.000 1.205 78 R HN -0.082 nan 8.270 nan 0.000 0.450 79 P HA 0.334 nan 4.420 nan 0.000 0.274 79 P C -0.010 177.418 177.300 0.213 0.000 1.237 79 P CA 0.161 63.390 63.100 0.215 0.000 0.793 79 P CB 1.322 33.094 31.700 0.120 0.000 0.977 80 G N 0.196 109.056 108.800 0.099 0.000 2.315 80 G HA2 0.086 4.046 3.960 0.000 0.000 0.296 80 G HA3 0.086 4.046 3.960 0.000 0.000 0.296 80 G C -1.427 173.229 174.900 -0.406 0.000 1.289 80 G CA -0.707 44.278 45.100 -0.192 0.000 0.996 80 G HN 0.575 nan 8.290 nan 0.000 0.487 81 T N 0.826 114.948 114.554 -0.720 0.000 2.797 81 T HA 0.712 5.062 4.350 0.000 0.000 0.279 81 T C -0.931 173.033 174.700 -1.226 0.000 0.991 81 T CA 0.022 61.679 62.100 -0.738 0.000 0.979 81 T CB 0.854 69.424 68.868 -0.496 0.000 0.943 81 T HN 0.481 nan 8.240 nan 0.000 0.444 82 F N 1.594 121.176 119.950 -0.614 0.000 2.577 82 F HA 0.658 5.185 4.527 0.000 0.000 0.318 82 F C -0.758 174.443 175.800 -0.999 0.000 1.065 82 F CA -1.233 56.392 58.000 -0.626 0.000 0.929 82 F CB 1.537 40.355 39.000 -0.304 0.000 1.237 82 F HN 0.452 nan 8.300 nan 0.000 0.468 83 Y N 1.028 121.052 120.300 -0.460 0.000 2.409 83 Y HA 0.689 5.239 4.550 0.000 0.000 0.343 83 Y C -1.104 174.439 175.900 -0.595 0.000 0.973 83 Y CA -1.497 56.290 58.100 -0.521 0.000 1.064 83 Y CB 1.558 39.704 38.460 -0.524 0.000 1.207 83 Y HN 0.334 nan 8.280 nan 0.000 0.452 84 F N 3.512 123.640 119.950 0.296 0.000 2.565 84 F HA 0.790 5.317 4.527 0.000 0.000 0.313 84 F C -0.876 175.206 175.800 0.470 0.000 1.091 84 F CA -1.093 57.061 58.000 0.257 0.000 0.915 84 F CB 2.027 41.045 39.000 0.030 0.000 1.208 84 F HN 0.298 nan 8.300 nan 0.000 0.453 85 L N 0.177 121.736 121.223 0.560 0.000 2.568 85 L HA 0.743 5.083 4.340 0.000 0.000 0.257 85 L C -1.284 175.859 176.870 0.455 0.000 1.024 85 L CA -0.975 54.190 54.840 0.542 0.000 0.854 85 L CB 1.193 43.444 42.059 0.319 0.000 1.460 85 L HN 0.719 nan 8.230 nan 0.000 0.409 86 C N 0.897 120.380 119.300 0.305 0.000 2.369 86 C HA 0.722 5.182 4.460 0.000 0.000 0.358 86 C C 1.655 176.710 174.990 0.110 0.000 1.274 86 C CA 0.525 59.664 59.018 0.203 0.000 1.935 86 C CB 0.162 27.925 27.740 0.038 0.000 2.431 86 C HN 1.087 nan 8.230 nan 0.000 0.545 87 G N 5.893 114.742 108.800 0.082 0.000 2.813 87 G HA2 0.118 4.078 3.960 0.000 0.000 0.209 87 G HA3 0.118 4.078 3.960 0.000 0.000 0.209 87 G C 0.674 175.549 174.900 -0.042 0.000 1.150 87 G CA 0.043 45.158 45.100 0.026 0.000 0.785 87 G HN 0.728 nan 8.290 nan 0.000 0.535 88 I N 1.643 122.149 120.570 -0.106 0.000 2.752 88 I HA 0.086 4.256 4.170 0.000 0.000 0.289 88 I C -1.981 173.947 176.117 -0.316 0.000 1.197 88 I CA -2.865 58.257 61.300 -0.297 0.000 1.432 88 I CB 0.270 37.894 38.000 -0.627 0.000 1.359 88 I HN -0.086 nan 8.210 nan 0.000 0.571 89 P HA -0.031 nan 4.420 nan 0.000 0.255 89 P C 0.945 178.197 177.300 -0.081 0.000 1.151 89 P CA 1.235 64.262 63.100 -0.122 0.000 0.767 89 P CB 0.122 31.767 31.700 -0.092 0.000 0.736 90 G N 2.350 111.143 108.800 -0.013 0.000 2.245 90 G HA2 -0.367 3.593 3.960 0.000 0.000 0.264 90 G HA3 -0.367 3.593 3.960 0.000 0.000 0.264 90 G C 1.124 176.107 174.900 0.138 0.000 0.985 90 G CA 0.480 45.610 45.100 0.051 0.000 0.625 90 G HN 0.651 nan 8.290 nan 0.000 0.536 91 H N -0.848 118.205 119.070 -0.028 0.000 2.353 91 H HA -0.092 4.464 4.556 0.000 0.000 0.300 91 H C 2.895 178.175 175.328 -0.080 0.000 1.090 91 H CA 1.316 57.337 56.048 -0.044 0.000 1.327 91 H CB -0.075 29.671 29.762 -0.028 0.000 1.383 91 H HN 0.562 nan 8.280 nan 0.000 0.508 92 c N 1.420 120.056 118.600 0.060 0.000 2.425 92 c HA -0.151 4.419 4.570 0.000 0.000 0.277 92 c C 2.533 176.603 174.090 -0.033 0.000 1.280 92 c CA 1.252 57.572 56.329 -0.015 0.000 1.744 92 c CB -0.663 41.837 42.510 -0.018 0.000 1.989 92 c HN 0.521 nan 8.230 nan 0.000 0.491 93 Q N 0.464 120.257 119.800 -0.012 0.000 2.224 93 Q HA 0.066 4.406 4.340 0.000 0.000 0.203 93 Q C 1.870 177.865 176.000 -0.008 0.000 0.970 93 Q CA 1.121 56.913 55.803 -0.018 0.000 0.865 93 Q CB -0.265 28.468 28.738 -0.008 0.000 0.922 93 Q HN 0.670 nan 8.270 nan 0.000 0.445 94 L N -1.332 119.891 121.223 -0.001 0.000 2.599 94 L HA 0.146 4.486 4.340 0.000 0.000 0.230 94 L C 0.932 177.802 176.870 -0.001 0.000 1.141 94 L CA 0.565 55.400 54.840 -0.009 0.000 0.877 94 L CB -0.065 41.975 42.059 -0.030 0.000 1.009 94 L HN 0.490 nan 8.230 nan 0.000 0.447 95 G N -0.360 108.443 108.800 0.004 0.000 2.192 95 G HA2 -0.275 3.685 3.960 0.000 0.000 0.193 95 G HA3 -0.275 3.685 3.960 0.000 0.000 0.193 95 G C 0.351 175.301 174.900 0.084 0.000 0.999 95 G CA -0.294 44.843 45.100 0.062 0.000 0.659 95 G HN 0.354 nan 8.290 nan 0.000 0.503 96 Q N 1.099 120.840 119.800 -0.098 0.000 2.837 96 Q HA 0.454 4.794 4.340 0.000 0.000 0.235 96 Q C 0.241 176.034 176.000 -0.345 0.000 1.348 96 Q CA 0.295 55.821 55.803 -0.463 0.000 0.990 96 Q CB -0.388 27.934 28.738 -0.692 0.000 1.570 96 Q HN 0.682 nan 8.270 nan 0.000 0.575 97 K N -0.811 119.596 120.400 0.012 0.000 2.568 97 K HA 0.672 4.992 4.320 0.000 0.000 0.273 97 K C -1.821 175.186 176.600 0.679 0.000 0.951 97 K CA -1.033 55.519 56.287 0.442 0.000 0.854 97 K CB 1.857 34.445 32.500 0.147 0.000 1.424 97 K HN 0.059 nan 8.250 nan 0.000 0.427 98 V N 0.665 121.115 119.914 0.893 0.000 2.817 98 V HA 0.349 4.469 4.120 0.000 0.000 0.303 98 V C -1.580 174.779 176.094 0.442 0.000 1.151 98 V CA -0.387 62.332 62.300 0.698 0.000 0.929 98 V CB 1.899 34.064 31.823 0.570 0.000 1.030 98 V HN 0.935 nan 8.190 nan 0.000 0.427 99 E N 6.377 126.705 120.200 0.214 0.000 2.174 99 E HA 0.496 4.846 4.350 0.000 0.000 0.282 99 E C -1.270 175.256 176.600 -0.124 0.000 0.992 99 E CA -0.670 55.590 56.400 -0.233 0.000 0.803 99 E CB 1.228 30.795 29.700 -0.223 0.000 1.090 99 E HN 0.591 nan 8.360 nan 0.000 0.396 100 I N 4.756 125.177 120.570 -0.247 0.000 2.411 100 I HA 0.249 4.419 4.170 0.000 0.000 0.284 100 I C -0.517 175.452 176.117 -0.246 0.000 1.012 100 I CA -0.718 60.391 61.300 -0.318 0.000 1.119 100 I CB 1.337 39.150 38.000 -0.311 0.000 1.261 100 I HN 0.492 nan 8.210 nan 0.000 0.448 101 K N 5.401 125.699 120.400 -0.170 0.000 2.281 101 K HA 0.515 4.835 4.320 0.000 0.000 0.272 101 K C -0.603 176.050 176.600 0.089 0.000 1.048 101 K CA -0.507 55.751 56.287 -0.048 0.000 0.898 101 K CB 1.960 34.453 32.500 -0.013 0.000 1.128 101 K HN 0.283 nan 8.250 nan 0.000 0.460 102 V N 4.149 124.151 119.914 0.147 0.000 2.364 102 V HA 0.124 4.244 4.120 0.000 0.000 0.272 102 V C -0.156 176.059 176.094 0.203 0.000 1.036 102 V CA -0.322 62.117 62.300 0.231 0.000 0.880 102 V CB 0.376 32.371 31.823 0.286 0.000 0.991 102 V HN 0.883 nan 8.190 nan 0.000 0.460 103 D N 0.000 120.545 120.400 0.242 0.000 6.856 103 D HA 0.000 4.640 4.640 0.000 0.000 0.175 103 D CA 0.000 54.123 54.000 0.206 0.000 0.868 103 D CB 0.000 40.882 40.800 0.136 0.000 0.688 103 D HN 0.000 nan 8.370 nan 0.000 0.683