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 1ua6_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.274 176.300 -0.044 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 1 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 2 I N 0.990 121.531 120.570 -0.049 0.000 2.471 2 I HA 0.187 4.357 4.170 0.002 0.000 0.286 2 I C 0.071 176.166 176.117 -0.037 0.000 1.079 2 I CA -0.415 60.865 61.300 -0.034 0.000 1.398 2 I CB 0.864 38.841 38.000 -0.038 0.000 1.403 2 I HN -0.030 nan 8.210 nan 0.000 0.530 3 V N 7.788 127.692 119.914 -0.017 0.000 2.394 3 V HA 0.279 4.400 4.120 0.002 0.000 0.282 3 V C -0.098 175.996 176.094 -0.001 0.000 1.031 3 V CA -0.615 61.681 62.300 -0.007 0.000 0.881 3 V CB 1.528 33.355 31.823 0.005 0.000 0.982 3 V HN 0.331 nan 8.190 nan 0.000 0.451 4 L N 4.755 125.977 121.223 -0.001 0.000 2.287 4 L HA 0.569 4.910 4.340 0.002 0.000 0.287 4 L C 0.334 177.227 176.870 0.040 0.000 1.022 4 L CA 0.317 55.157 54.840 0.000 0.000 0.814 4 L CB 1.737 43.769 42.059 -0.045 0.000 1.217 4 L HN 0.675 nan 8.230 nan 0.000 0.420 5 T N 3.621 118.208 114.554 0.055 0.000 2.770 5 T HA 0.498 4.849 4.350 0.002 0.000 0.283 5 T C -0.222 174.538 174.700 0.099 0.000 0.988 5 T CA -0.549 61.596 62.100 0.074 0.000 0.957 5 T CB 1.073 69.980 68.868 0.065 0.000 0.930 5 T HN 0.414 nan 8.240 nan 0.000 0.443 6 Q N 2.042 121.911 119.800 0.114 0.000 2.293 6 Q HA 0.644 4.985 4.340 0.002 0.000 0.261 6 Q C -0.437 175.634 176.000 0.119 0.000 0.960 6 Q CA -0.741 55.150 55.803 0.146 0.000 0.882 6 Q CB 1.653 30.496 28.738 0.175 0.000 1.275 6 Q HN 0.801 nan 8.270 nan 0.000 0.445 7 S N 1.766 117.539 115.700 0.121 0.000 2.546 7 S HA 0.727 5.198 4.470 0.002 0.000 0.274 7 S C -2.747 171.899 174.600 0.077 0.000 1.121 7 S CA -1.393 56.858 58.200 0.085 0.000 0.887 7 S CB 2.081 65.323 63.200 0.070 0.000 1.094 7 S HN 0.339 nan 8.310 nan 0.000 0.474 8 P HA 0.380 nan 4.420 nan 0.000 0.277 8 P C 0.755 178.087 177.300 0.054 0.000 1.271 8 P CA -0.472 62.656 63.100 0.047 0.000 0.795 8 P CB 0.777 32.496 31.700 0.032 0.000 1.101 9 A N 0.578 123.427 122.820 0.048 0.000 1.969 9 A HA 0.044 4.365 4.320 0.002 0.000 0.218 9 A C 1.107 178.716 177.584 0.042 0.000 1.169 9 A CA 1.824 53.890 52.037 0.048 0.000 0.635 9 A CB -1.188 17.838 19.000 0.043 0.000 0.810 9 A HN 0.745 nan 8.150 nan 0.000 0.445 10 T N -3.525 111.050 114.554 0.036 0.000 2.909 10 T HA 0.601 4.952 4.350 0.002 0.000 0.299 10 T C -1.216 173.503 174.700 0.032 0.000 1.073 10 T CA -0.645 61.476 62.100 0.035 0.000 0.999 10 T CB 1.709 70.592 68.868 0.025 0.000 1.098 10 T HN 0.461 nan 8.240 nan 0.000 0.477 11 L N 2.509 123.755 121.223 0.039 0.000 2.528 11 L HA 0.638 4.979 4.340 0.002 0.000 0.267 11 L C -0.279 176.618 176.870 0.045 0.000 0.961 11 L CA -0.267 54.592 54.840 0.032 0.000 0.866 11 L CB 2.036 44.108 42.059 0.021 0.000 1.248 11 L HN 1.054 nan 8.230 nan 0.000 0.404 12 S N 3.828 119.544 115.700 0.027 0.000 2.525 12 S HA 0.891 5.362 4.470 0.002 0.000 0.278 12 S C -0.507 174.118 174.600 0.043 0.000 1.234 12 S CA -0.561 57.653 58.200 0.023 0.000 1.058 12 S CB 1.864 65.059 63.200 -0.008 0.000 0.983 12 S HN 0.838 nan 8.310 nan 0.000 0.495 13 V N 1.448 121.414 119.914 0.087 0.000 3.120 13 V HA 0.662 4.783 4.120 0.002 0.000 0.303 13 V C -0.451 175.729 176.094 0.143 0.000 1.238 13 V CA -0.384 61.973 62.300 0.094 0.000 1.008 13 V CB 2.271 34.146 31.823 0.085 0.000 1.064 13 V HN 1.173 nan 8.190 nan 0.000 0.434 14 T N 6.012 120.620 114.554 0.091 0.000 2.845 14 T HA 0.602 4.953 4.350 0.002 0.000 0.288 14 T C -2.656 172.104 174.700 0.099 0.000 0.980 14 T CA -1.504 60.656 62.100 0.100 0.000 1.071 14 T CB 1.396 70.292 68.868 0.047 0.000 0.941 14 T HN 0.627 nan 8.240 nan 0.000 0.487 15 P HA 0.173 nan 4.420 nan 0.000 0.264 15 P C 0.956 178.257 177.300 0.001 0.000 1.173 15 P CA 1.341 64.473 63.100 0.053 0.000 0.761 15 P CB 0.199 31.944 31.700 0.076 0.000 0.794 16 G N 1.907 110.682 108.800 -0.043 0.000 2.284 16 G HA2 -0.227 3.734 3.960 0.002 0.000 0.230 16 G HA3 -0.227 3.734 3.960 0.002 0.000 0.230 16 G C 0.266 175.133 174.900 -0.054 0.000 1.021 16 G CA -0.251 44.821 45.100 -0.047 0.000 0.619 16 G HN 0.599 nan 8.290 nan 0.000 0.510 17 N N 0.735 119.408 118.700 -0.045 0.000 2.483 17 N HA 0.527 5.268 4.740 0.002 0.000 0.269 17 N C -0.153 175.308 175.510 -0.080 0.000 1.209 17 N CA 0.145 53.166 53.050 -0.049 0.000 0.969 17 N CB 0.784 39.255 38.487 -0.027 0.000 1.173 17 N HN 0.248 nan 8.380 nan 0.000 0.475 18 S N 0.363 116.013 115.700 -0.084 0.000 2.617 18 S HA 0.570 5.041 4.470 0.002 0.000 0.283 18 S C -0.232 174.303 174.600 -0.108 0.000 1.189 18 S CA -0.812 57.320 58.200 -0.113 0.000 1.036 18 S CB 1.409 64.546 63.200 -0.105 0.000 1.014 18 S HN 0.405 nan 8.310 nan 0.000 0.522 19 V N -0.563 119.265 119.914 -0.143 0.000 3.159 19 V HA 0.999 5.120 4.120 0.002 0.000 0.308 19 V C -0.831 175.163 176.094 -0.166 0.000 1.190 19 V CA -0.978 61.241 62.300 -0.135 0.000 1.037 19 V CB 1.786 33.528 31.823 -0.135 0.000 1.060 19 V HN 0.939 nan 8.190 nan 0.000 0.437 20 S N 2.123 117.738 115.700 -0.143 0.000 2.547 20 S HA 0.813 5.284 4.470 0.002 0.000 0.281 20 S C -1.076 173.440 174.600 -0.139 0.000 1.118 20 S CA -0.814 57.292 58.200 -0.156 0.000 0.947 20 S CB 1.452 64.590 63.200 -0.103 0.000 1.053 20 S HN 1.014 nan 8.310 nan 0.000 0.482 21 L N 2.370 123.474 121.223 -0.198 0.000 2.325 21 L HA 0.711 5.052 4.340 0.002 0.000 0.278 21 L C 0.323 177.213 176.870 0.034 0.000 1.023 21 L CA -0.814 53.962 54.840 -0.107 0.000 0.811 21 L CB 1.868 43.814 42.059 -0.189 0.000 1.249 21 L HN 0.812 nan 8.230 nan 0.000 0.431 22 S N 1.168 116.965 115.700 0.162 0.000 2.549 22 S HA 0.580 5.050 4.470 0.002 0.000 0.297 22 S C -0.916 173.909 174.600 0.374 0.000 1.115 22 S CA -0.449 57.901 58.200 0.251 0.000 1.059 22 S CB 1.488 64.776 63.200 0.147 0.000 1.046 22 S HN 0.757 nan 8.310 nan 0.000 0.506 23 c N 5.877 124.715 118.600 0.396 0.000 2.620 23 c HA 0.631 5.202 4.570 0.002 0.000 0.356 23 c C -0.898 173.349 174.090 0.261 0.000 1.082 23 c CA -0.536 55.953 56.329 0.268 0.000 1.293 23 c CB -0.128 42.431 42.510 0.081 0.000 1.836 23 c HN 1.051 nan 8.230 nan 0.000 0.453 24 R N 3.765 124.370 120.500 0.175 0.000 2.637 24 R HA 0.792 5.133 4.340 0.002 0.000 0.291 24 R C -0.324 176.049 176.300 0.122 0.000 0.963 24 R CA -0.318 55.884 56.100 0.169 0.000 0.901 24 R CB 2.035 32.402 30.300 0.112 0.000 1.160 24 R HN 0.810 nan 8.270 nan 0.000 0.457 25 A N 0.803 123.710 122.820 0.144 0.000 2.312 25 A HA 0.287 4.608 4.320 0.002 0.000 0.328 25 A C 0.984 178.607 177.584 0.065 0.000 1.158 25 A CA -0.638 51.450 52.037 0.085 0.000 0.821 25 A CB 1.133 20.194 19.000 0.102 0.000 1.170 25 A HN 0.872 nan 8.150 nan 0.000 0.490 26 S N 0.677 116.400 115.700 0.038 0.000 2.474 26 S HA -0.041 4.430 4.470 0.002 0.000 0.235 26 S C 0.632 175.251 174.600 0.032 0.000 0.997 26 S CA 1.169 59.387 58.200 0.030 0.000 0.949 26 S CB -0.493 62.717 63.200 0.017 0.000 0.766 26 S HN 0.968 nan 8.310 nan 0.000 0.517 27 Q N -0.175 119.648 119.800 0.038 0.000 2.511 27 Q HA 0.587 4.928 4.340 0.002 0.000 0.289 27 Q C -1.027 175.010 176.000 0.061 0.000 1.021 27 Q CA -0.901 54.926 55.803 0.040 0.000 0.785 27 Q CB 1.173 29.929 28.738 0.030 0.000 1.472 27 Q HN -0.001 nan 8.270 nan 0.000 0.411 28 S N 0.644 116.380 115.700 0.060 0.000 2.537 28 S HA 0.204 4.675 4.470 0.002 0.000 0.286 28 S C 0.621 175.275 174.600 0.091 0.000 1.299 28 S CA -0.259 57.990 58.200 0.082 0.000 1.067 28 S CB -0.220 63.015 63.200 0.058 0.000 0.864 28 S HN 0.584 nan 8.310 nan 0.000 0.494 29 I N 2.335 122.989 120.570 0.141 0.000 3.966 29 I HA 0.490 4.661 4.170 0.002 0.000 0.324 29 I C 1.056 177.254 176.117 0.134 0.000 1.517 29 I CA -0.317 61.041 61.300 0.097 0.000 1.117 29 I CB -0.485 37.518 38.000 0.005 0.000 1.190 29 I HN 0.842 nan 8.210 nan 0.000 0.466 30 G N 4.070 112.971 108.800 0.167 0.000 2.602 30 G HA2 -0.437 3.524 3.960 0.002 0.000 0.310 30 G HA3 -0.437 3.524 3.960 0.002 0.000 0.310 30 G C 0.578 175.632 174.900 0.257 0.000 1.183 30 G CA 0.946 46.140 45.100 0.158 0.000 0.979 30 G HN 0.739 nan 8.290 nan 0.000 0.545 31 N N 1.288 120.112 118.700 0.207 0.000 2.200 31 N HA 0.077 4.817 4.740 0.002 0.000 0.224 31 N C 0.208 175.810 175.510 0.153 0.000 1.179 31 N CA 0.274 53.480 53.050 0.261 0.000 0.877 31 N CB -0.194 38.415 38.487 0.203 0.000 1.072 31 N HN 0.482 nan 8.380 nan 0.000 0.519 32 N N 1.556 120.281 118.700 0.042 0.000 3.254 32 N HA 0.051 4.792 4.740 0.002 0.000 0.308 32 N C -0.931 174.194 175.510 -0.641 0.000 1.281 32 N CA 0.082 53.050 53.050 -0.137 0.000 1.212 32 N CB 0.461 38.951 38.487 0.005 0.000 1.478 32 N HN 0.304 nan 8.380 nan 0.000 0.548 33 L N 1.979 122.659 121.223 -0.906 0.000 2.409 33 L HA 0.380 4.721 4.340 0.002 0.000 0.272 33 L C -1.057 175.152 176.870 -1.101 0.000 0.980 33 L CA -0.418 53.745 54.840 -1.129 0.000 0.826 33 L CB 1.571 42.720 42.059 -1.516 0.000 1.268 33 L HN 0.299 nan 8.230 nan 0.000 0.407 34 H N 2.904 121.651 119.070 -0.539 0.000 2.569 34 H HA 0.349 4.906 4.556 0.002 0.000 0.357 34 H C -1.482 173.591 175.328 -0.424 0.000 1.153 34 H CA -0.433 55.370 56.048 -0.409 0.000 1.193 34 H CB 1.461 30.993 29.762 -0.384 0.000 1.602 34 H HN 0.572 nan 8.280 nan 0.000 0.523 35 W N 1.595 122.852 121.300 -0.073 0.000 2.529 35 W HA 0.395 5.056 4.660 0.001 0.000 0.321 35 W C -0.810 175.635 176.519 -0.124 0.000 1.047 35 W CA -0.501 56.849 57.345 0.010 0.000 1.216 35 W CB 0.986 30.474 29.460 0.046 0.000 1.357 35 W HN 0.426 nan 8.180 nan 0.000 0.489 36 Y N 1.448 121.993 120.300 0.408 0.000 2.485 36 Y HA 0.359 4.910 4.550 0.001 0.000 0.345 36 Y C 0.073 176.095 175.900 0.202 0.000 0.998 36 Y CA -1.174 57.089 58.100 0.272 0.000 1.059 36 Y CB 2.189 40.820 38.460 0.285 0.000 1.234 36 Y HN 0.294 nan 8.280 nan 0.000 0.461 37 Q N 2.658 122.557 119.800 0.166 0.000 2.309 37 Q HA 0.451 4.791 4.340 0.002 0.000 0.264 37 Q C -1.623 174.355 176.000 -0.036 0.000 1.008 37 Q CA -0.884 54.799 55.803 -0.199 0.000 0.853 37 Q CB 2.035 30.574 28.738 -0.331 0.000 1.314 37 Q HN 0.796 nan 8.270 nan 0.000 0.448 38 Q N 3.123 122.865 119.800 -0.096 0.000 2.263 38 Q HA 0.376 4.717 4.340 0.002 0.000 0.266 38 Q C -1.647 174.339 176.000 -0.023 0.000 1.002 38 Q CA -0.502 55.316 55.803 0.024 0.000 0.790 38 Q CB 1.681 30.529 28.738 0.184 0.000 1.272 38 Q HN 0.558 nan 8.270 nan 0.000 0.435 39 K N 1.057 121.449 120.400 -0.014 0.000 2.168 39 K HA 0.518 4.839 4.320 0.002 0.000 0.239 39 K C -0.413 176.178 176.600 -0.015 0.000 0.999 39 K CA -0.814 55.463 56.287 -0.016 0.000 0.900 39 K CB 1.437 33.932 32.500 -0.008 0.000 1.111 39 K HN 0.488 nan 8.250 nan 0.000 0.452 40 S N 1.013 116.672 115.700 -0.069 0.000 2.562 40 S HA 0.018 4.489 4.470 0.002 0.000 0.281 40 S C 0.124 174.662 174.600 -0.103 0.000 1.333 40 S CA 0.061 58.168 58.200 -0.154 0.000 1.052 40 S CB -0.212 62.772 63.200 -0.361 0.000 0.884 40 S HN 0.853 nan 8.310 nan 0.000 0.506 41 H N -1.046 118.029 119.070 0.010 0.000 3.395 41 H HA -0.167 4.390 4.556 0.002 0.000 0.222 41 H C -0.000 175.329 175.328 0.003 0.000 1.099 41 H CA 1.069 57.120 56.048 0.004 0.000 1.182 41 H CB -0.969 28.797 29.762 0.007 0.000 1.188 41 H HN 0.626 nan 8.280 nan 0.000 0.317 42 E N 0.460 120.723 120.200 0.104 0.000 2.320 42 E HA 0.551 4.902 4.350 0.002 0.000 0.264 42 E C -0.426 176.193 176.600 0.032 0.000 0.923 42 E CA -0.724 55.711 56.400 0.059 0.000 0.796 42 E CB 2.081 31.807 29.700 0.044 0.000 1.262 42 E HN 0.057 nan 8.360 nan 0.000 0.428 43 S N 1.532 117.244 115.700 0.020 0.000 2.652 43 S HA 0.346 4.817 4.470 0.002 0.000 0.270 43 S C -2.239 172.370 174.600 0.015 0.000 1.243 43 S CA -1.100 57.099 58.200 -0.001 0.000 0.999 43 S CB 0.422 63.621 63.200 -0.002 0.000 0.973 43 S HN 0.308 nan 8.310 nan 0.000 0.544 44 P HA 0.235 nan 4.420 nan 0.000 0.270 44 P C -0.626 176.782 177.300 0.180 0.000 1.223 44 P CA -0.197 62.946 63.100 0.072 0.000 0.785 44 P CB 0.430 32.072 31.700 -0.096 0.000 0.923 45 R N 1.965 122.630 120.500 0.276 0.000 2.502 45 R HA 0.396 4.737 4.340 0.002 0.000 0.300 45 R C -1.216 175.167 176.300 0.138 0.000 0.984 45 R CA -1.017 55.194 56.100 0.184 0.000 0.882 45 R CB 0.702 31.027 30.300 0.042 0.000 1.180 45 R HN 0.312 nan 8.270 nan 0.000 0.444 46 L N 5.557 126.771 121.223 -0.015 0.000 2.462 46 L HA 0.124 4.465 4.340 0.002 0.000 0.272 46 L C -0.097 176.622 176.870 -0.250 0.000 1.166 46 L CA 0.726 55.303 54.840 -0.438 0.000 0.880 46 L CB 0.726 42.563 42.059 -0.369 0.000 1.142 46 L HN 0.858 nan 8.230 nan 0.000 0.473 47 L N 5.202 126.277 121.223 -0.247 0.000 2.445 47 L HA 0.323 4.664 4.340 0.002 0.000 0.207 47 L C -0.133 176.687 176.870 -0.084 0.000 1.053 47 L CA 0.034 54.757 54.840 -0.195 0.000 0.841 47 L CB 0.264 42.180 42.059 -0.238 0.000 1.074 47 L HN 0.436 nan 8.230 nan 0.000 0.479 48 I N 0.911 121.478 120.570 -0.005 0.000 2.607 48 I HA 0.235 4.406 4.170 0.002 0.000 0.290 48 I C -0.777 175.389 176.117 0.080 0.000 1.129 48 I CA -0.463 60.891 61.300 0.090 0.000 1.042 48 I CB 2.081 40.213 38.000 0.220 0.000 1.242 48 I HN 0.131 nan 8.210 nan 0.000 0.421 49 K N 4.314 124.764 120.400 0.084 0.000 2.267 49 K HA 0.557 4.878 4.320 0.002 0.000 0.246 49 K C -1.089 175.629 176.600 0.197 0.000 0.954 49 K CA -0.566 55.782 56.287 0.101 0.000 0.824 49 K CB 1.475 33.954 32.500 -0.035 0.000 1.167 49 K HN 0.340 nan 8.250 nan 0.000 0.431 50 Y N 1.079 121.531 120.300 0.253 0.000 3.078 50 Y HA -0.336 4.215 4.550 0.002 0.000 0.202 50 Y C 1.048 176.983 175.900 0.059 0.000 1.322 50 Y CA 1.090 59.222 58.100 0.052 0.000 1.118 50 Y CB -2.410 36.110 38.460 0.101 0.000 1.343 50 Y HN 1.073 nan 8.280 nan 0.000 0.499 51 A N -1.614 121.281 122.820 0.125 0.000 2.070 51 A HA -0.393 3.928 4.320 0.002 0.000 0.231 51 A C 1.723 179.486 177.584 0.299 0.000 0.501 51 A CA 2.935 55.140 52.037 0.280 0.000 1.119 51 A CB -2.053 17.182 19.000 0.393 0.000 1.430 51 A HN 1.653 nan 8.150 nan 0.000 0.706 52 S N -1.454 114.385 115.700 0.230 0.000 2.817 52 S HA 0.361 4.832 4.470 0.002 0.000 0.262 52 S C 0.162 174.848 174.600 0.144 0.000 1.051 52 S CA 0.467 58.772 58.200 0.174 0.000 1.185 52 S CB 0.068 63.352 63.200 0.139 0.000 1.152 52 S HN 0.744 nan 8.310 nan 0.000 0.653 53 Q N 2.462 122.362 119.800 0.167 0.000 2.296 53 Q HA 0.451 4.792 4.340 0.002 0.000 0.262 53 Q C -0.464 175.601 176.000 0.108 0.000 0.981 53 Q CA -0.091 55.795 55.803 0.138 0.000 0.905 53 Q CB 0.889 29.734 28.738 0.178 0.000 1.186 53 Q HN 0.294 nan 8.270 nan 0.000 0.399 54 S N 2.360 118.109 115.700 0.082 0.000 2.584 54 S HA 0.268 4.739 4.470 0.002 0.000 0.270 54 S C 0.084 174.712 174.600 0.047 0.000 1.346 54 S CA -0.317 57.920 58.200 0.063 0.000 1.018 54 S CB 0.487 63.720 63.200 0.055 0.000 0.899 54 S HN 0.374 nan 8.310 nan 0.000 0.542 55 I N 2.297 122.884 120.570 0.027 0.000 2.436 55 I HA 0.236 4.407 4.170 0.002 0.000 0.289 55 I C 0.598 176.722 176.117 0.011 0.000 1.010 55 I CA -0.629 60.676 61.300 0.008 0.000 1.098 55 I CB 1.376 39.360 38.000 -0.027 0.000 1.266 55 I HN 0.723 nan 8.210 nan 0.000 0.434 56 S N 3.659 119.367 115.700 0.013 0.000 2.549 56 S HA 0.451 4.922 4.470 0.002 0.000 0.283 56 S C 1.082 175.689 174.600 0.011 0.000 1.320 56 S CA 0.483 58.693 58.200 0.016 0.000 1.058 56 S CB 1.075 64.285 63.200 0.016 0.000 0.882 56 S HN 1.347 nan 8.310 nan 0.000 0.498 57 G N 1.996 110.806 108.800 0.017 0.000 2.176 57 G HA2 -0.181 3.780 3.960 0.002 0.000 0.232 57 G HA3 -0.181 3.780 3.960 0.002 0.000 0.232 57 G C -0.049 174.862 174.900 0.017 0.000 0.986 57 G CA 0.040 45.149 45.100 0.016 0.000 0.643 57 G HN 0.696 nan 8.290 nan 0.000 0.522 58 I N 1.736 122.318 120.570 0.019 0.000 2.392 58 I HA 0.385 4.556 4.170 0.002 0.000 0.295 58 I C -1.762 174.417 176.117 0.104 0.000 0.985 58 I CA -2.985 58.329 61.300 0.022 0.000 1.221 58 I CB 0.750 38.730 38.000 -0.034 0.000 1.366 58 I HN -0.158 nan 8.210 nan 0.000 0.467 59 P HA 0.019 nan 4.420 nan 0.000 0.264 59 P C 0.860 178.290 177.300 0.217 0.000 1.183 59 P CA 0.141 63.363 63.100 0.204 0.000 0.763 59 P CB 0.501 32.360 31.700 0.265 0.000 0.807 60 S N 3.178 118.940 115.700 0.103 0.000 2.507 60 S HA -0.162 4.309 4.470 0.002 0.000 0.235 60 S C 1.436 176.054 174.600 0.030 0.000 0.988 60 S CA 0.368 58.611 58.200 0.072 0.000 0.944 60 S CB -0.609 62.611 63.200 0.033 0.000 0.762 60 S HN 0.561 nan 8.310 nan 0.000 0.526 61 R N -0.184 120.294 120.500 -0.036 0.000 2.285 61 R HA 0.127 4.468 4.340 0.002 0.000 0.213 61 R C -0.464 175.665 176.300 -0.286 0.000 1.068 61 R CA 0.352 56.338 56.100 -0.190 0.000 1.004 61 R CB -0.611 29.509 30.300 -0.299 0.000 0.873 61 R HN 0.394 nan 8.270 nan 0.000 0.467 62 F N 1.903 121.817 119.950 -0.061 0.000 2.404 62 F HA 0.308 4.835 4.527 0.001 0.000 0.345 62 F C 0.507 176.262 175.800 -0.075 0.000 1.110 62 F CA -0.198 57.753 58.000 -0.082 0.000 1.130 62 F CB 1.644 40.614 39.000 -0.050 0.000 1.129 62 F HN 0.095 nan 8.300 nan 0.000 0.500 63 S N 1.520 117.256 115.700 0.059 0.000 2.570 63 S HA 0.925 5.396 4.470 0.002 0.000 0.270 63 S C -0.799 173.782 174.600 -0.032 0.000 1.149 63 S CA -0.761 57.453 58.200 0.023 0.000 0.837 63 S CB 1.749 64.946 63.200 -0.005 0.000 1.124 63 S HN 0.948 nan 8.310 nan 0.000 0.465 64 G N 0.251 109.063 108.800 0.019 0.000 2.563 64 G HA2 0.781 4.742 3.960 0.002 0.000 0.302 64 G HA3 0.781 4.742 3.960 0.002 0.000 0.302 64 G C -0.777 174.190 174.900 0.113 0.000 1.301 64 G CA -0.361 44.766 45.100 0.044 0.000 0.965 64 G HN 1.684 nan 8.290 nan 0.000 0.480 65 S N -1.035 114.755 115.700 0.150 0.000 2.656 65 S HA 0.961 5.432 4.470 0.002 0.000 0.273 65 S C -0.058 174.628 174.600 0.144 0.000 1.168 65 S CA 0.025 58.300 58.200 0.124 0.000 0.817 65 S CB 1.627 64.855 63.200 0.046 0.000 1.146 65 S HN 2.695 nan 8.310 nan 0.000 0.475 66 G N -0.115 108.694 108.800 0.016 0.000 2.497 66 G HA2 0.460 4.420 3.960 0.002 0.000 0.686 66 G HA3 0.460 4.420 3.960 0.002 0.000 0.686 66 G C -0.559 174.136 174.900 -0.341 0.000 1.288 66 G CA 0.098 45.065 45.100 -0.221 0.000 0.899 66 G HN 2.394 nan 8.290 nan 0.000 0.608 67 S N -0.939 114.364 115.700 -0.662 0.000 2.587 67 S HA 0.967 5.438 4.470 0.002 0.000 0.269 67 S C 1.144 175.470 174.600 -0.456 0.000 1.154 67 S CA 0.708 58.668 58.200 -0.400 0.000 0.824 67 S CB 1.277 64.412 63.200 -0.108 0.000 1.118 67 S HN 3.114 nan 8.310 nan 0.000 0.462 68 G N 1.597 110.345 108.800 -0.088 0.000 2.889 68 G HA2 -0.364 3.596 3.960 0.002 0.000 0.308 68 G HA3 -0.364 3.596 3.960 0.002 0.000 0.308 68 G C 0.964 175.911 174.900 0.078 0.000 1.248 68 G CA 1.703 46.800 45.100 -0.006 0.000 0.982 68 G HN 2.272 nan 8.290 nan 0.000 0.571 69 T N -2.333 112.202 114.554 -0.032 0.000 2.985 69 T HA 0.452 4.803 4.350 0.002 0.000 0.254 69 T C 0.044 174.769 174.700 0.041 0.000 1.021 69 T CA 1.150 63.304 62.100 0.090 0.000 0.957 69 T CB 0.657 69.555 68.868 0.050 0.000 1.047 69 T HN 0.413 nan 8.240 nan 0.000 0.511 70 D N 1.056 121.290 120.400 -0.275 0.000 2.408 70 D HA 0.629 5.270 4.640 0.002 0.000 0.243 70 D C -1.248 174.739 176.300 -0.521 0.000 1.075 70 D CA -0.402 53.473 54.000 -0.209 0.000 0.832 70 D CB 1.119 41.846 40.800 -0.121 0.000 1.162 70 D HN 0.215 nan 8.370 nan 0.000 0.515 71 F N 0.195 120.218 119.950 0.123 0.000 2.593 71 F HA 0.634 5.162 4.527 0.001 0.000 0.320 71 F C 0.485 176.469 175.800 0.307 0.000 1.060 71 F CA -0.667 57.460 58.000 0.211 0.000 0.940 71 F CB 2.260 41.398 39.000 0.231 0.000 1.268 71 F HN -0.081 nan 8.300 nan 0.000 0.475 72 T N 2.592 117.415 114.554 0.447 0.000 2.952 72 T HA 0.528 4.879 4.350 0.002 0.000 0.305 72 T C -1.772 172.873 174.700 -0.091 0.000 1.064 72 T CA -0.473 61.743 62.100 0.194 0.000 1.008 72 T CB 1.912 70.812 68.868 0.053 0.000 1.078 72 T HN 0.456 nan 8.240 nan 0.000 0.459 73 L N 2.707 123.588 121.223 -0.572 0.000 2.296 73 L HA 0.767 5.108 4.340 0.002 0.000 0.286 73 L C -0.562 176.028 176.870 -0.467 0.000 1.023 73 L CA 0.089 54.387 54.840 -0.902 0.000 0.812 73 L CB 1.408 42.452 42.059 -1.692 0.000 1.223 73 L HN 0.609 nan 8.230 nan 0.000 0.421 74 S N 5.918 121.434 115.700 -0.306 0.000 2.482 74 S HA 0.707 5.178 4.470 0.002 0.000 0.303 74 S C -0.516 173.927 174.600 -0.261 0.000 1.091 74 S CA -0.435 57.625 58.200 -0.235 0.000 1.057 74 S CB 1.250 64.357 63.200 -0.155 0.000 1.031 74 S HN 0.512 nan 8.310 nan 0.000 0.485 75 I N 3.145 123.528 120.570 -0.311 0.000 2.410 75 I HA 0.319 4.490 4.170 0.002 0.000 0.286 75 I C -0.384 175.539 176.117 -0.323 0.000 1.009 75 I CA -0.692 60.344 61.300 -0.441 0.000 1.111 75 I CB 1.418 39.100 38.000 -0.530 0.000 1.262 75 I HN 0.463 nan 8.210 nan 0.000 0.443 76 N N 4.850 123.370 118.700 -0.300 0.000 2.408 76 N HA 0.066 4.807 4.740 0.002 0.000 0.257 76 N C -0.049 175.335 175.510 -0.211 0.000 1.064 76 N CA 0.630 53.556 53.050 -0.206 0.000 0.952 76 N CB 1.097 39.490 38.487 -0.157 0.000 1.093 76 N HN 0.689 nan 8.380 nan 0.000 0.490 77 S N 2.574 118.173 115.700 -0.168 0.000 3.530 77 S HA -0.142 4.329 4.470 0.002 0.000 0.472 77 S C -0.294 174.191 174.600 -0.192 0.000 0.818 77 S CA -0.076 58.036 58.200 -0.147 0.000 1.367 77 S CB -1.344 61.786 63.200 -0.117 0.000 0.912 77 S HN 0.395 nan 8.310 nan 0.000 0.672 78 V N 4.951 124.743 119.914 -0.203 0.000 2.694 78 V HA 0.149 4.270 4.120 0.002 0.000 0.306 78 V C 0.947 176.897 176.094 -0.241 0.000 1.054 78 V CA 0.477 62.622 62.300 -0.259 0.000 1.161 78 V CB 0.679 32.364 31.823 -0.230 0.000 0.916 78 V HN 0.670 nan 8.190 nan 0.000 0.490 79 E N 2.282 122.307 120.200 -0.292 0.000 2.249 79 E HA 0.307 4.658 4.350 0.002 0.000 0.263 79 E C 1.147 177.496 176.600 -0.418 0.000 0.950 79 E CA 0.110 56.367 56.400 -0.237 0.000 0.827 79 E CB 1.566 31.177 29.700 -0.148 0.000 1.220 79 E HN 0.811 nan 8.360 nan 0.000 0.411 80 T N -2.058 112.342 114.554 -0.257 0.000 2.833 80 T HA -0.195 4.155 4.350 0.002 0.000 0.269 80 T C 1.262 175.852 174.700 -0.184 0.000 1.054 80 T CA 1.541 63.506 62.100 -0.224 0.000 1.135 80 T CB -0.182 68.781 68.868 0.159 0.000 0.869 80 T HN 0.630 nan 8.240 nan 0.000 0.466 81 E N 1.271 121.414 120.200 -0.096 0.000 2.515 81 E HA -0.125 4.226 4.350 0.002 0.000 0.201 81 E C 0.801 177.399 176.600 -0.004 0.000 1.071 81 E CA 0.927 57.323 56.400 -0.008 0.000 0.880 81 E CB -0.264 29.449 29.700 0.021 0.000 0.828 81 E HN 0.468 nan 8.360 nan 0.000 0.540 82 D N 0.288 120.602 120.400 -0.143 0.000 2.350 82 D HA 0.046 4.686 4.640 0.002 0.000 0.213 82 D C -0.306 176.032 176.300 0.063 0.000 1.031 82 D CA 0.089 54.096 54.000 0.012 0.000 0.861 82 D CB -0.068 40.691 40.800 -0.068 0.000 0.926 82 D HN 0.110 nan 8.370 nan 0.000 0.520 83 F N 1.302 121.343 119.950 0.152 0.000 2.538 83 F HA 0.442 4.970 4.527 0.001 0.000 0.371 83 F C 1.599 177.455 175.800 0.093 0.000 1.087 83 F CA 0.242 58.318 58.000 0.127 0.000 1.250 83 F CB 0.710 39.748 39.000 0.065 0.000 1.110 83 F HN -0.024 nan 8.300 nan 0.000 0.570 84 G N 2.626 111.603 108.800 0.295 0.000 2.350 84 G HA2 0.230 4.191 3.960 0.002 0.000 0.276 84 G HA3 0.230 4.191 3.960 0.002 0.000 0.276 84 G C -1.513 173.398 174.900 0.019 0.000 1.313 84 G CA -1.186 43.968 45.100 0.090 0.000 0.903 84 G HN 0.228 nan 8.290 nan 0.000 0.490 85 M N 0.028 119.536 119.600 -0.153 0.000 2.367 85 M HA 0.612 5.093 4.480 0.002 0.000 0.339 85 M C -1.283 174.689 176.300 -0.546 0.000 1.177 85 M CA -0.468 54.673 55.300 -0.265 0.000 1.068 85 M CB 1.018 33.449 32.600 -0.282 0.000 1.602 85 M HN 0.503 nan 8.290 nan 0.000 0.457 86 Y N 1.589 121.707 120.300 -0.305 0.000 2.361 86 Y HA 0.561 5.112 4.550 0.001 0.000 0.337 86 Y C -0.990 174.800 175.900 -0.184 0.000 0.965 86 Y CA -0.497 57.564 58.100 -0.065 0.000 1.091 86 Y CB 1.528 40.052 38.460 0.106 0.000 1.182 86 Y HN 0.440 nan 8.280 nan 0.000 0.450 87 F N 2.246 122.459 119.950 0.438 0.000 2.532 87 F HA 0.635 5.162 4.527 0.001 0.000 0.321 87 F C -0.059 175.900 175.800 0.265 0.000 1.089 87 F CA -1.303 56.900 58.000 0.337 0.000 0.926 87 F CB 1.288 40.451 39.000 0.271 0.000 1.168 87 F HN 0.522 nan 8.300 nan 0.000 0.459 88 c N 1.678 120.340 118.600 0.104 0.000 2.365 88 c HA 0.846 5.417 4.570 0.002 0.000 0.349 88 c C -0.655 173.322 174.090 -0.188 0.000 1.191 88 c CA -0.631 55.402 56.329 -0.492 0.000 2.114 88 c CB 1.419 43.253 42.510 -1.128 0.000 2.367 88 c HN 0.867 nan 8.230 nan 0.000 0.530 89 Q N 1.720 121.317 119.800 -0.339 0.000 2.284 89 Q HA 0.438 4.778 4.340 0.002 0.000 0.269 89 Q C -1.501 174.215 176.000 -0.473 0.000 1.026 89 Q CA -0.013 55.514 55.803 -0.460 0.000 0.831 89 Q CB 2.320 30.662 28.738 -0.660 0.000 1.322 89 Q HN 0.997 nan 8.270 nan 0.000 0.419 90 Q N 0.862 120.392 119.800 -0.450 0.000 2.235 90 Q HA 0.552 4.893 4.340 0.002 0.000 0.256 90 Q C -0.266 175.520 176.000 -0.356 0.000 0.951 90 Q CA -0.278 55.277 55.803 -0.414 0.000 0.890 90 Q CB 1.794 30.346 28.738 -0.311 0.000 1.279 90 Q HN 0.547 nan 8.270 nan 0.000 0.444 91 S N 0.446 115.943 115.700 -0.339 0.000 2.819 91 S HA 0.134 4.605 4.470 0.002 0.000 0.249 91 S C 0.609 175.197 174.600 -0.020 0.000 1.030 91 S CA -0.052 57.875 58.200 -0.455 0.000 1.052 91 S CB -0.229 62.658 63.200 -0.522 0.000 1.017 91 S HN 0.702 nan 8.310 nan 0.000 0.576 92 N N 2.051 120.756 118.700 0.008 0.000 2.188 92 N HA 0.045 4.786 4.740 0.002 0.000 0.184 92 N C -0.113 175.491 175.510 0.156 0.000 1.018 92 N CA 1.104 54.203 53.050 0.081 0.000 0.858 92 N CB 0.204 38.712 38.487 0.033 0.000 0.989 92 N HN 0.372 nan 8.380 nan 0.000 0.426 93 S N -1.426 114.384 115.700 0.183 0.000 2.549 93 S HA 0.230 4.701 4.470 0.002 0.000 0.280 93 S C -1.771 172.987 174.600 0.264 0.000 1.109 93 S CA -0.808 57.513 58.200 0.202 0.000 0.905 93 S CB 1.315 64.575 63.200 0.100 0.000 1.081 93 S HN 0.250 nan 8.310 nan 0.000 0.477 94 W N 5.340 126.668 121.300 0.047 0.000 2.316 94 W HA 0.374 5.036 4.660 0.002 0.000 0.311 94 W C -2.429 174.065 176.519 -0.041 0.000 1.217 94 W CA -1.698 55.608 57.345 -0.065 0.000 1.199 94 W CB 0.706 30.090 29.460 -0.126 0.000 1.202 94 W HN 0.464 nan 8.180 nan 0.000 0.528 95 P HA 0.119 nan 4.420 nan 0.000 0.279 95 P C -1.100 175.752 177.300 -0.747 0.000 1.239 95 P CA -0.048 62.014 63.100 -1.729 0.000 0.789 95 P CB 0.970 31.878 31.700 -1.321 0.000 0.933 96 Y N 0.929 120.793 120.300 -0.727 0.000 2.597 96 Y HA 0.259 4.809 4.550 0.001 0.000 0.336 96 Y C 1.602 177.272 175.900 -0.383 0.000 1.216 96 Y CA -0.186 57.710 58.100 -0.341 0.000 1.463 96 Y CB -0.121 38.229 38.460 -0.183 0.000 1.303 96 Y HN 0.389 nan 8.280 nan 0.000 0.576 97 T N -0.238 114.201 114.554 -0.191 0.000 2.906 97 T HA 0.785 5.136 4.350 0.002 0.000 0.295 97 T C -1.038 173.477 174.700 -0.307 0.000 1.075 97 T CA -0.937 61.057 62.100 -0.177 0.000 1.005 97 T CB 1.517 70.319 68.868 -0.110 0.000 1.136 97 T HN 0.207 nan 8.240 nan 0.000 0.498 98 F N 0.023 119.920 119.950 -0.088 0.000 2.538 98 F HA 0.700 5.228 4.527 0.001 0.000 0.325 98 F C 1.206 176.994 175.800 -0.020 0.000 1.066 98 F CA -0.596 57.359 58.000 -0.075 0.000 0.946 98 F CB 1.811 40.726 39.000 -0.142 0.000 1.199 98 F HN 1.012 nan 8.300 nan 0.000 0.473 99 G N 0.039 108.982 108.800 0.239 0.000 2.616 99 G HA2 0.379 4.340 3.960 0.002 0.000 0.268 99 G HA3 0.379 4.340 3.960 0.002 0.000 0.268 99 G C 0.938 176.020 174.900 0.304 0.000 1.213 99 G CA -0.267 44.949 45.100 0.193 0.000 0.926 99 G HN 0.929 nan 8.290 nan 0.000 0.523 100 G N -1.321 107.616 108.800 0.228 0.000 2.679 100 G HA2 0.459 4.420 3.960 0.002 0.000 0.212 100 G HA3 0.459 4.420 3.960 0.002 0.000 0.212 100 G C 1.008 176.097 174.900 0.315 0.000 1.137 100 G CA 0.960 46.204 45.100 0.241 0.000 0.787 100 G HN 1.973 nan 8.290 nan 0.000 0.534 101 G N -1.761 107.196 108.800 0.262 0.000 2.721 101 G HA2 0.099 4.060 3.960 0.002 0.000 0.686 101 G HA3 0.099 4.060 3.960 0.002 0.000 0.686 101 G C -0.543 174.323 174.900 -0.057 0.000 1.236 101 G CA -0.328 44.702 45.100 -0.118 0.000 0.786 101 G HN 0.565 nan 8.290 nan 0.000 0.616 102 T N 2.112 116.623 114.554 -0.072 0.000 2.812 102 T HA 0.542 4.893 4.350 0.002 0.000 0.282 102 T C 0.226 174.954 174.700 0.046 0.000 0.990 102 T CA -0.568 61.555 62.100 0.038 0.000 0.960 102 T CB 1.589 70.522 68.868 0.108 0.000 0.948 102 T HN 0.700 nan 8.240 nan 0.000 0.438 103 K N 3.207 123.636 120.400 0.048 0.000 2.227 103 K HA 0.520 4.841 4.320 0.002 0.000 0.280 103 K C -1.061 175.618 176.600 0.131 0.000 1.041 103 K CA -0.774 55.558 56.287 0.076 0.000 0.905 103 K CB 0.603 33.127 32.500 0.041 0.000 1.068 103 K HN 0.305 nan 8.250 nan 0.000 0.470 104 L N 5.454 126.813 121.223 0.227 0.000 2.280 104 L HA 0.338 4.679 4.340 0.002 0.000 0.287 104 L C -1.125 175.950 176.870 0.342 0.000 1.023 104 L CA 0.177 55.184 54.840 0.278 0.000 0.819 104 L CB 0.980 43.252 42.059 0.356 0.000 1.212 104 L HN 0.763 nan 8.230 nan 0.000 0.420 105 E N 4.377 124.690 120.200 0.189 0.000 2.367 105 E HA 0.369 4.719 4.350 0.002 0.000 0.273 105 E C -0.653 175.704 176.600 -0.405 0.000 0.903 105 E CA -1.039 55.274 56.400 -0.146 0.000 0.764 105 E CB 2.206 31.823 29.700 -0.139 0.000 1.252 105 E HN 0.583 nan 8.360 nan 0.000 0.446 106 I N 1.617 121.480 120.570 -1.177 0.000 2.775 106 I HA 0.015 4.186 4.170 0.002 0.000 0.290 106 I C 0.051 176.011 176.117 -0.262 0.000 1.203 106 I CA 0.350 61.206 61.300 -0.740 0.000 1.433 106 I CB 0.421 37.947 38.000 -0.789 0.000 1.354 106 I HN 0.605 nan 8.210 nan 0.000 0.579 107 K N 0.000 120.344 120.400 -0.094 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 107 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543