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 2aq1_1_E DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE VGNTEKGDIP DGXYEASRPS QEQFSLILVS ATPSQSSVYF cASGVGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 0.000 177.626 177.584 0.070 0.000 1.274 2 A CA 0.000 52.101 52.037 0.107 0.000 0.836 2 A CB 0.000 19.066 19.000 0.110 0.000 0.831 3 A N 0.110 122.963 122.820 0.056 0.000 2.337 3 A HA 0.574 4.915 4.320 0.035 0.000 0.227 3 A C 0.107 177.687 177.584 -0.007 0.000 1.259 3 A CA 0.598 52.628 52.037 -0.013 0.000 0.870 3 A CB -0.284 18.655 19.000 -0.101 0.000 0.927 3 A HN 0.777 nan 8.150 nan 0.000 0.497 4 V N 0.933 120.876 119.914 0.049 0.000 2.407 4 V HA 0.367 4.509 4.120 0.035 0.000 0.291 4 V C -0.388 175.742 176.094 0.061 0.000 1.018 4 V CA -0.296 62.033 62.300 0.048 0.000 0.842 4 V CB 1.640 33.505 31.823 0.070 0.000 0.996 4 V HN 0.301 nan 8.190 nan 0.000 0.426 5 T N 5.559 120.141 114.554 0.046 0.000 2.823 5 T HA 0.520 4.891 4.350 0.035 0.000 0.279 5 T C -0.511 174.231 174.700 0.069 0.000 0.998 5 T CA -0.566 61.568 62.100 0.058 0.000 0.994 5 T CB 1.387 70.284 68.868 0.048 0.000 0.960 5 T HN 0.661 nan 8.240 nan 0.000 0.448 6 Q N 1.524 121.376 119.800 0.086 0.000 2.274 6 Q HA 0.706 5.067 4.340 0.035 0.000 0.260 6 Q C -0.626 175.442 176.000 0.112 0.000 0.974 6 Q CA -0.981 54.900 55.803 0.131 0.000 0.876 6 Q CB 1.971 30.803 28.738 0.157 0.000 1.297 6 Q HN 0.768 nan 8.270 nan 0.000 0.446 7 S N 0.580 116.357 115.700 0.128 0.000 2.540 7 S HA 0.665 5.156 4.470 0.035 0.000 0.275 7 S C -2.786 171.854 174.600 0.068 0.000 1.123 7 S CA -1.426 56.822 58.200 0.080 0.000 0.907 7 S CB 2.046 65.281 63.200 0.058 0.000 1.081 7 S HN 0.346 nan 8.310 nan 0.000 0.476 8 P HA 0.299 nan 4.420 nan 0.000 0.275 8 P C 0.412 177.736 177.300 0.040 0.000 1.266 8 P CA -0.477 62.640 63.100 0.028 0.000 0.793 8 P CB 0.921 32.625 31.700 0.007 0.000 1.074 9 R N 1.031 121.551 120.500 0.033 0.000 2.055 9 R HA 0.063 4.424 4.340 0.035 0.000 0.226 9 R C 0.798 177.112 176.300 0.023 0.000 1.135 9 R CA 1.259 57.377 56.100 0.030 0.000 0.959 9 R CB -0.144 30.172 30.300 0.028 0.000 0.854 9 R HN 0.441 nan 8.270 nan 0.000 0.431 10 N N -0.034 118.678 118.700 0.020 0.000 2.335 10 N HA 0.269 5.030 4.740 0.035 0.000 0.304 10 N C -1.740 173.777 175.510 0.012 0.000 1.135 10 N CA -0.535 52.527 53.050 0.019 0.000 0.817 10 N CB 1.982 40.480 38.487 0.019 0.000 1.294 10 N HN -0.037 nan 8.380 nan 0.000 0.497 11 K N 0.799 121.206 120.400 0.013 0.000 2.561 11 K HA 0.395 4.737 4.320 0.035 0.000 0.254 11 K C -2.021 174.582 176.600 0.005 0.000 0.942 11 K CA -0.505 55.782 56.287 -0.000 0.000 0.818 11 K CB 1.239 33.728 32.500 -0.020 0.000 1.306 11 K HN 0.135 nan 8.250 nan 0.000 0.435 12 V N 2.954 122.867 119.914 -0.001 0.000 2.495 12 V HA 0.923 5.065 4.120 0.035 0.000 0.298 12 V C -0.292 175.796 176.094 -0.010 0.000 1.031 12 V CA -0.453 61.848 62.300 0.001 0.000 0.871 12 V CB 1.219 33.044 31.823 0.004 0.000 0.988 12 V HN 0.945 nan 8.190 nan 0.000 0.432 13 A N 3.922 126.735 122.820 -0.012 0.000 2.437 13 A HA 0.937 5.278 4.320 0.035 0.000 0.292 13 A C -1.061 176.512 177.584 -0.019 0.000 1.173 13 A CA -0.707 51.316 52.037 -0.023 0.000 0.785 13 A CB 1.998 20.975 19.000 -0.039 0.000 1.351 13 A HN 0.587 nan 8.150 nan 0.000 0.431 14 V N 0.946 120.845 119.914 -0.024 0.000 2.435 14 V HA 0.354 4.495 4.120 0.035 0.000 0.290 14 V C 0.390 176.467 176.094 -0.027 0.000 1.030 14 V CA -0.325 61.962 62.300 -0.022 0.000 0.881 14 V CB 1.658 33.469 31.823 -0.020 0.000 0.983 14 V HN 0.987 nan 8.190 nan 0.000 0.445 15 T N 4.694 119.234 114.554 -0.024 0.000 2.819 15 T HA 0.268 4.639 4.350 0.035 0.000 0.282 15 T C 1.192 175.872 174.700 -0.032 0.000 1.013 15 T CA 1.615 63.698 62.100 -0.028 0.000 1.159 15 T CB 0.008 68.863 68.868 -0.022 0.000 1.007 15 T HN 1.459 nan 8.240 nan 0.000 0.514 16 G N 2.881 111.656 108.800 -0.042 0.000 2.213 16 G HA2 -0.207 3.774 3.960 0.035 0.000 0.226 16 G HA3 -0.207 3.774 3.960 0.035 0.000 0.226 16 G C 0.001 174.873 174.900 -0.047 0.000 0.992 16 G CA 0.155 45.229 45.100 -0.042 0.000 0.632 16 G HN 0.809 nan 8.290 nan 0.000 0.511 17 E N 1.062 121.232 120.200 -0.049 0.000 2.354 17 E HA 0.412 4.783 4.350 0.035 0.000 0.269 17 E C 0.239 176.799 176.600 -0.067 0.000 1.036 17 E CA -0.655 55.714 56.400 -0.052 0.000 0.876 17 E CB 0.417 30.088 29.700 -0.048 0.000 1.009 17 E HN 0.160 nan 8.360 nan 0.000 0.416 18 K N 3.394 123.755 120.400 -0.066 0.000 2.339 18 K HA 0.147 4.488 4.320 0.035 0.000 0.286 18 K C -1.126 175.420 176.600 -0.089 0.000 1.050 18 K CA -0.278 55.961 56.287 -0.080 0.000 0.956 18 K CB 0.664 33.122 32.500 -0.071 0.000 0.990 18 K HN 0.298 nan 8.250 nan 0.000 0.475 19 V N 3.211 123.056 119.914 -0.115 0.000 2.581 19 V HA 0.351 4.492 4.120 0.035 0.000 0.303 19 V C -0.183 175.810 176.094 -0.170 0.000 1.041 19 V CA -0.762 61.457 62.300 -0.135 0.000 0.907 19 V CB 1.948 33.680 31.823 -0.152 0.000 0.994 19 V HN 0.777 nan 8.190 nan 0.000 0.442 20 T N 5.577 120.032 114.554 -0.165 0.000 2.840 20 T HA 0.612 4.983 4.350 0.035 0.000 0.287 20 T C -0.595 173.981 174.700 -0.207 0.000 0.991 20 T CA -0.348 61.638 62.100 -0.190 0.000 0.964 20 T CB 0.899 69.692 68.868 -0.125 0.000 0.954 20 T HN 0.384 nan 8.240 nan 0.000 0.438 21 L N 2.394 123.417 121.223 -0.333 0.000 2.317 21 L HA 0.631 4.992 4.340 0.035 0.000 0.281 21 L C 0.238 177.070 176.870 -0.063 0.000 1.024 21 L CA -0.815 53.853 54.840 -0.286 0.000 0.810 21 L CB 1.644 43.334 42.059 -0.614 0.000 1.240 21 L HN 0.543 nan 8.230 nan 0.000 0.427 22 S N 1.184 116.979 115.700 0.157 0.000 2.475 22 S HA 0.409 4.901 4.470 0.035 0.000 0.298 22 S C -0.782 174.058 174.600 0.400 0.000 1.119 22 S CA -0.530 57.826 58.200 0.260 0.000 1.085 22 S CB 1.756 65.035 63.200 0.132 0.000 1.028 22 S HN 0.687 nan 8.310 nan 0.000 0.489 23 c N 4.418 123.237 118.600 0.365 0.000 2.322 23 c HA 0.488 5.079 4.570 0.035 0.000 0.324 23 c C -0.800 173.358 174.090 0.114 0.000 1.249 23 c CA -0.471 55.948 56.329 0.150 0.000 1.453 23 c CB 0.012 42.453 42.510 -0.117 0.000 2.145 23 c HN 0.787 nan 8.230 nan 0.000 0.466 24 Q N 4.174 124.019 119.800 0.075 0.000 2.293 24 Q HA 0.382 4.743 4.340 0.035 0.000 0.261 24 Q C -0.640 175.372 176.000 0.021 0.000 0.960 24 Q CA -0.081 55.753 55.803 0.051 0.000 0.882 24 Q CB 2.259 31.024 28.738 0.044 0.000 1.275 24 Q HN 0.896 nan 8.270 nan 0.000 0.445 25 Q N -0.524 119.278 119.800 0.002 0.000 2.257 25 Q HA 0.522 4.883 4.340 0.035 0.000 0.262 25 Q C 0.184 176.146 176.000 -0.064 0.000 0.997 25 Q CA -0.663 55.120 55.803 -0.033 0.000 0.873 25 Q CB 1.192 29.906 28.738 -0.039 0.000 1.312 25 Q HN 0.560 nan 8.270 nan 0.000 0.450 26 T N -2.087 112.407 114.554 -0.100 0.000 3.069 26 T HA 0.178 4.549 4.350 0.035 0.000 0.252 26 T C 0.313 174.895 174.700 -0.196 0.000 1.053 26 T CA 0.186 62.216 62.100 -0.117 0.000 0.964 26 T CB -0.345 68.471 68.868 -0.086 0.000 1.005 26 T HN 0.694 nan 8.240 nan 0.000 0.532 27 N N 2.097 120.608 118.700 -0.314 0.000 2.353 27 N HA 0.166 4.927 4.740 0.035 0.000 0.185 27 N C 0.647 175.829 175.510 -0.547 0.000 1.098 27 N CA -0.120 52.600 53.050 -0.549 0.000 0.872 27 N CB -0.037 37.840 38.487 -1.018 0.000 0.970 27 N HN 0.301 nan 8.380 nan 0.000 0.467 28 N N 0.644 119.150 118.700 -0.324 0.000 2.741 28 N HA -0.212 4.549 4.740 0.035 0.000 0.250 28 N C -1.240 174.195 175.510 -0.127 0.000 1.115 28 N CA 0.363 53.301 53.050 -0.186 0.000 0.724 28 N CB -1.288 37.119 38.487 -0.135 0.000 1.090 28 N HN 0.553 nan 8.380 nan 0.000 0.558 29 H N -0.065 118.974 119.070 -0.053 0.000 2.732 29 H HA 0.129 4.707 4.556 0.036 0.000 0.351 29 H C 1.402 176.706 175.328 -0.040 0.000 1.090 29 H CA -0.587 55.443 56.048 -0.030 0.000 1.431 29 H CB 0.744 30.498 29.762 -0.012 0.000 1.447 29 H HN 0.160 nan 8.280 nan 0.000 0.582 30 N N 1.401 120.173 118.700 0.120 0.000 2.120 30 N HA -0.114 4.647 4.740 0.035 0.000 0.188 30 N C -0.239 175.251 175.510 -0.033 0.000 1.024 30 N CA 0.981 54.053 53.050 0.038 0.000 0.852 30 N CB -0.059 38.460 38.487 0.053 0.000 1.003 30 N HN 0.533 nan 8.380 nan 0.000 0.424 31 N N 0.626 119.308 118.700 -0.030 0.000 2.455 31 N HA 0.316 5.077 4.740 0.035 0.000 0.280 31 N C -0.368 174.941 175.510 -0.336 0.000 1.055 31 N CA 0.153 53.072 53.050 -0.217 0.000 0.961 31 N CB 1.409 39.852 38.487 -0.072 0.000 1.121 31 N HN 0.077 nan 8.380 nan 0.000 0.476 32 M N 1.643 120.819 119.600 -0.706 0.000 2.593 32 M HA 0.457 4.958 4.480 0.035 0.000 0.290 32 M C -1.548 174.258 176.300 -0.823 0.000 1.244 32 M CA -0.704 54.255 55.300 -0.569 0.000 0.857 32 M CB 2.198 34.532 32.600 -0.443 0.000 1.738 32 M HN 0.390 nan 8.290 nan 0.000 0.461 33 Y N -0.731 119.559 120.300 -0.017 0.000 2.504 33 Y HA 0.472 5.041 4.550 0.032 0.000 0.344 33 Y C -1.537 174.379 175.900 0.026 0.000 1.023 33 Y CA -0.718 57.401 58.100 0.031 0.000 1.020 33 Y CB 1.615 39.958 38.460 -0.196 0.000 1.282 33 Y HN 0.647 nan 8.280 nan 0.000 0.454 34 W N 2.867 124.296 121.300 0.215 0.000 2.600 34 W HA 0.644 5.322 4.660 0.030 0.000 0.325 34 W C -1.479 175.020 176.519 -0.033 0.000 1.034 34 W CA -0.579 56.840 57.345 0.124 0.000 1.226 34 W CB 1.323 30.769 29.460 -0.022 0.000 1.379 34 W HN 0.404 nan 8.180 nan 0.000 0.466 35 Y N 2.030 122.661 120.300 0.551 0.000 2.562 35 Y HA 0.586 5.153 4.550 0.030 0.000 0.343 35 Y C 0.144 176.241 175.900 0.328 0.000 1.025 35 Y CA -1.644 56.670 58.100 0.357 0.000 1.082 35 Y CB 1.679 40.333 38.460 0.323 0.000 1.264 35 Y HN 0.312 nan 8.280 nan 0.000 0.478 36 R N 1.019 121.666 120.500 0.245 0.000 2.589 36 R HA 0.503 4.864 4.340 0.035 0.000 0.293 36 R C -1.171 175.156 176.300 0.046 0.000 0.963 36 R CA -1.049 55.016 56.100 -0.057 0.000 0.905 36 R CB 1.847 31.902 30.300 -0.407 0.000 1.144 36 R HN 0.739 nan 8.270 nan 0.000 0.459 37 Q N 2.739 122.574 119.800 0.059 0.000 2.360 37 Q HA 0.162 4.524 4.340 0.035 0.000 0.254 37 Q C -1.240 174.772 176.000 0.019 0.000 0.975 37 Q CA -0.472 55.378 55.803 0.079 0.000 0.912 37 Q CB 1.139 29.999 28.738 0.203 0.000 1.212 37 Q HN 0.614 nan 8.270 nan 0.000 0.452 38 D N 3.179 123.595 120.400 0.026 0.000 2.350 38 D HA 0.160 4.821 4.640 0.035 0.000 0.245 38 D C -0.264 176.110 176.300 0.123 0.000 1.036 38 D CA -0.354 53.675 54.000 0.048 0.000 0.848 38 D CB 1.783 42.569 40.800 -0.023 0.000 1.307 38 D HN 0.654 nan 8.370 nan 0.000 0.469 39 T N -1.753 112.862 114.554 0.102 0.000 2.908 39 T HA 0.330 4.701 4.350 0.035 0.000 0.301 39 T C 1.274 176.038 174.700 0.107 0.000 1.019 39 T CA 0.330 62.478 62.100 0.080 0.000 1.152 39 T CB 0.824 69.724 68.868 0.053 0.000 0.966 39 T HN 0.722 nan 8.240 nan 0.000 0.540 40 G N 2.428 111.227 108.800 -0.002 0.000 2.179 40 G HA2 -0.237 3.744 3.960 0.035 0.000 0.260 40 G HA3 -0.237 3.744 3.960 0.035 0.000 0.260 40 G C 0.458 175.124 174.900 -0.389 0.000 0.977 40 G CA 0.455 45.456 45.100 -0.165 0.000 0.641 40 G HN 0.936 nan 8.290 nan 0.000 0.533 41 H N -0.776 118.283 119.070 -0.018 0.000 3.787 41 H HA 0.326 4.897 4.556 0.025 0.000 0.262 41 H C 1.902 177.211 175.328 -0.030 0.000 1.181 41 H CA 0.469 56.507 56.048 -0.016 0.000 1.159 41 H CB 0.713 30.474 29.762 -0.002 0.000 1.563 41 H HN 1.241 nan 8.280 nan 0.000 0.699 42 G N 2.398 111.226 108.800 0.046 0.000 2.594 42 G HA2 -0.327 3.654 3.960 0.035 0.000 0.297 42 G HA3 -0.327 3.654 3.960 0.035 0.000 0.297 42 G C -0.416 174.475 174.900 -0.014 0.000 1.273 42 G CA -0.019 45.062 45.100 -0.031 0.000 0.974 42 G HN 0.092 nan 8.290 nan 0.000 0.552 43 L N 1.432 122.614 121.223 -0.069 0.000 2.282 43 L HA 0.603 4.964 4.340 0.035 0.000 0.288 43 L C 0.950 177.895 176.870 0.125 0.000 1.033 43 L CA -0.164 54.668 54.840 -0.014 0.000 0.807 43 L CB 1.382 43.294 42.059 -0.245 0.000 1.209 43 L HN 0.584 nan 8.230 nan 0.000 0.423 44 R N 2.963 123.582 120.500 0.199 0.000 2.445 44 R HA 0.488 4.849 4.340 0.035 0.000 0.308 44 R C -0.961 175.494 176.300 0.259 0.000 0.961 44 R CA -1.226 54.990 56.100 0.194 0.000 0.862 44 R CB 2.186 32.542 30.300 0.094 0.000 1.144 44 R HN 0.291 nan 8.270 nan 0.000 0.447 45 L N 4.204 125.545 121.223 0.197 0.000 2.361 45 L HA 0.177 4.538 4.340 0.035 0.000 0.278 45 L C 0.533 177.394 176.870 -0.015 0.000 1.113 45 L CA 0.626 55.475 54.840 0.014 0.000 0.849 45 L CB 0.500 42.535 42.059 -0.040 0.000 1.155 45 L HN 0.703 nan 8.230 nan 0.000 0.452 46 I N 3.721 124.260 120.570 -0.052 0.000 2.499 46 I HA 0.100 4.291 4.170 0.035 0.000 0.243 46 I C 0.368 176.303 176.117 -0.303 0.000 1.085 46 I CA 0.170 61.363 61.300 -0.179 0.000 1.422 46 I CB -0.072 37.740 38.000 -0.313 0.000 1.165 46 I HN 0.511 nan 8.210 nan 0.000 0.440 47 H N -1.191 117.964 119.070 0.142 0.000 2.980 47 H HA 0.442 5.025 4.556 0.045 0.000 0.367 47 H C -1.479 174.078 175.328 0.381 0.000 1.206 47 H CA -0.584 55.588 56.048 0.206 0.000 1.126 47 H CB 2.313 32.172 29.762 0.162 0.000 1.838 47 H HN 0.006 nan 8.280 nan 0.000 0.552 48 Y N -1.161 119.284 120.300 0.243 0.000 2.876 48 Y HA 0.687 5.254 4.550 0.030 0.000 0.317 48 Y C -0.718 174.990 175.900 -0.320 0.000 1.369 48 Y CA -1.270 56.796 58.100 -0.057 0.000 1.101 48 Y CB 1.272 39.553 38.460 -0.299 0.000 1.346 48 Y HN 0.457 nan 8.280 nan 0.000 0.505 49 S N -0.814 114.439 115.700 -0.744 0.000 2.566 49 S HA 0.384 4.875 4.470 0.035 0.000 0.273 49 S C -1.549 172.727 174.600 -0.540 0.000 1.157 49 S CA -0.623 57.134 58.200 -0.739 0.000 0.938 49 S CB 0.290 62.895 63.200 -0.991 0.000 1.087 49 S HN 0.613 nan 8.310 nan 0.000 0.474 50 Y N 3.142 123.307 120.300 -0.225 0.000 2.471 50 Y HA 0.488 5.058 4.550 0.035 0.000 0.286 50 Y C 1.528 177.352 175.900 -0.127 0.000 1.188 50 Y CA 0.590 58.615 58.100 -0.125 0.000 1.286 50 Y CB 0.261 38.696 38.460 -0.042 0.000 1.072 50 Y HN 0.963 nan 8.280 nan 0.000 0.517 51 G N -1.058 107.713 108.800 -0.049 0.000 2.352 51 G HA2 0.173 4.154 3.960 0.035 0.000 0.302 51 G HA3 0.173 4.154 3.960 0.035 0.000 0.302 51 G C -1.442 173.423 174.900 -0.058 0.000 1.370 51 G CA -0.730 44.343 45.100 -0.044 0.000 0.918 51 G HN 0.082 nan 8.290 nan 0.000 0.610 52 V N 0.773 120.666 119.914 -0.035 0.000 2.584 52 V HA 0.407 4.548 4.120 0.035 0.000 0.303 52 V C 1.559 177.646 176.094 -0.011 0.000 1.035 52 V CA 2.419 64.708 62.300 -0.018 0.000 1.172 52 V CB 0.607 32.427 31.823 -0.004 0.000 0.896 52 V HN 2.980 nan 8.190 nan 0.000 0.486 53 G N 3.763 112.560 108.800 -0.004 0.000 2.157 53 G HA2 -0.262 3.719 3.960 0.035 0.000 0.248 53 G HA3 -0.262 3.719 3.960 0.035 0.000 0.248 53 G C 0.168 175.063 174.900 -0.008 0.000 0.979 53 G CA 0.335 45.434 45.100 -0.001 0.000 0.650 53 G HN 1.328 nan 8.290 nan 0.000 0.529 54 N N 0.211 118.896 118.700 -0.026 0.000 2.269 54 N HA 0.667 5.428 4.740 0.035 0.000 0.304 54 N C -0.454 175.000 175.510 -0.092 0.000 1.072 54 N CA 0.608 53.633 53.050 -0.041 0.000 0.802 54 N CB 2.191 40.672 38.487 -0.009 0.000 1.348 54 N HN 0.511 nan 8.380 nan 0.000 0.484 55 T N -0.454 114.040 114.554 -0.101 0.000 2.894 55 T HA 0.515 4.886 4.350 0.035 0.000 0.309 55 T C -1.359 173.210 174.700 -0.219 0.000 1.208 55 T CA -0.763 61.250 62.100 -0.145 0.000 1.016 55 T CB 2.355 71.220 68.868 -0.005 0.000 1.192 55 T HN 0.374 nan 8.240 nan 0.000 0.491 56 E N 0.981 120.940 120.200 -0.402 0.000 2.340 56 E HA 0.417 4.788 4.350 0.035 0.000 0.273 56 E C -1.045 175.446 176.600 -0.181 0.000 0.891 56 E CA -0.914 55.207 56.400 -0.466 0.000 0.757 56 E CB 2.681 31.714 29.700 -1.112 0.000 1.231 56 E HN 0.640 nan 8.360 nan 0.000 0.439 57 K N 0.574 120.999 120.400 0.042 0.000 2.350 57 K HA 0.358 4.699 4.320 0.035 0.000 0.279 57 K C 0.675 177.353 176.600 0.130 0.000 1.027 57 K CA 0.063 56.404 56.287 0.088 0.000 0.969 57 K CB 0.841 33.396 32.500 0.092 0.000 0.954 57 K HN 0.598 nan 8.250 nan 0.000 0.474 58 G N 1.242 110.066 108.800 0.040 0.000 2.714 58 G HA2 -0.029 3.952 3.960 0.035 0.000 0.197 58 G HA3 -0.029 3.952 3.960 0.035 0.000 0.197 58 G C 0.100 175.030 174.900 0.049 0.000 1.449 58 G CA -0.231 44.938 45.100 0.115 0.000 1.065 58 G HN 0.617 nan 8.290 nan 0.000 0.575 59 D N -0.337 120.085 120.400 0.036 0.000 2.240 59 D HA -0.010 4.651 4.640 0.035 0.000 0.206 59 D C 1.311 177.627 176.300 0.027 0.000 0.963 59 D CA 0.807 54.831 54.000 0.040 0.000 0.863 59 D CB 0.312 41.143 40.800 0.051 0.000 0.973 59 D HN 0.365 nan 8.370 nan 0.000 0.501 60 I N -1.602 118.973 120.570 0.007 0.000 2.859 60 I HA 0.299 4.490 4.170 0.035 0.000 0.296 60 I C -2.237 173.883 176.117 0.005 0.000 1.300 60 I CA -1.664 59.650 61.300 0.023 0.000 1.020 60 I CB 1.681 39.706 38.000 0.042 0.000 1.823 60 I HN -0.327 nan 8.210 nan 0.000 0.599 61 P HA 0.034 nan 4.420 nan 0.000 0.227 61 P C -0.129 177.280 177.300 0.181 0.000 1.161 61 P CA 0.511 63.541 63.100 -0.116 0.000 0.788 61 P CB 0.070 31.663 31.700 -0.177 0.000 0.822 62 D N 1.070 121.561 120.400 0.152 0.000 2.506 62 D HA 0.261 4.922 4.640 0.035 0.000 0.234 62 D C 1.436 177.788 176.300 0.087 0.000 1.143 62 D CA 1.571 55.645 54.000 0.122 0.000 0.871 62 D CB -0.270 40.571 40.800 0.068 0.000 1.190 62 D HN 0.221 nan 8.370 nan 0.000 0.459 66 E N 0.925 121.176 120.200 0.084 0.000 2.334 66 E HA 0.941 5.312 4.350 0.035 0.000 0.256 66 E C -1.111 175.322 176.600 -0.279 0.000 0.958 66 E CA -1.407 54.902 56.400 -0.152 0.000 0.821 66 E CB 2.592 32.224 29.700 -0.113 0.000 1.269 66 E HN 0.613 nan 8.360 nan 0.000 0.413 67 A N 0.388 122.992 122.820 -0.361 0.000 2.609 67 A HA 0.696 5.037 4.320 0.035 0.000 0.291 67 A C -1.362 176.151 177.584 -0.118 0.000 1.096 67 A CA -0.533 51.332 52.037 -0.286 0.000 0.684 67 A CB 2.178 21.013 19.000 -0.275 0.000 1.282 67 A HN 0.288 nan 8.150 nan 0.000 0.412 68 S N -0.911 114.771 115.700 -0.030 0.000 2.546 68 S HA 0.660 5.152 4.470 0.035 0.000 0.272 68 S C -1.177 173.579 174.600 0.259 0.000 1.140 68 S CA -0.475 57.774 58.200 0.081 0.000 0.920 68 S CB 1.412 64.622 63.200 0.017 0.000 1.083 68 S HN 0.896 nan 8.310 nan 0.000 0.476 69 R N 4.687 125.327 120.500 0.234 0.000 2.477 69 R HA 0.470 4.831 4.340 0.035 0.000 0.285 69 R C -2.028 174.327 176.300 0.093 0.000 1.415 69 R CA -1.950 54.278 56.100 0.214 0.000 1.446 69 R CB 0.860 31.200 30.300 0.066 0.000 1.110 69 R HN 0.407 nan 8.270 nan 0.000 0.590 70 P HA 0.023 nan 4.420 nan 0.000 0.227 70 P C -0.458 176.863 177.300 0.035 0.000 1.161 70 P CA 0.560 63.688 63.100 0.048 0.000 0.788 70 P CB 0.540 32.267 31.700 0.044 0.000 0.822 71 S N -2.387 113.338 115.700 0.042 0.000 2.671 71 S HA 0.343 4.834 4.470 0.035 0.000 0.277 71 S C 0.906 175.516 174.600 0.018 0.000 1.165 71 S CA -0.534 57.680 58.200 0.024 0.000 0.822 71 S CB 1.771 64.986 63.200 0.024 0.000 1.150 71 S HN -0.221 nan 8.310 nan 0.000 0.479 72 Q N 0.595 120.396 119.800 0.002 0.000 2.084 72 Q HA -0.053 4.308 4.340 0.035 0.000 0.202 72 Q C 1.393 177.389 176.000 -0.008 0.000 0.978 72 Q CA 2.411 58.207 55.803 -0.012 0.000 0.844 72 Q CB -0.435 28.292 28.738 -0.019 0.000 0.898 72 Q HN 0.828 nan 8.270 nan 0.000 0.426 73 E N -0.320 119.881 120.200 0.002 0.000 2.285 73 E HA -0.055 4.316 4.350 0.035 0.000 0.194 73 E C 0.026 176.653 176.600 0.046 0.000 0.997 73 E CA 0.550 56.954 56.400 0.007 0.000 0.845 73 E CB 0.093 29.795 29.700 0.003 0.000 0.782 73 E HN 0.173 nan 8.360 nan 0.000 0.491 74 Q N 0.187 120.032 119.800 0.076 0.000 2.333 74 Q HA 0.414 4.775 4.340 0.035 0.000 0.268 74 Q C -1.783 174.366 176.000 0.247 0.000 1.007 74 Q CA -0.636 55.247 55.803 0.133 0.000 0.810 74 Q CB 0.679 29.478 28.738 0.101 0.000 1.264 74 Q HN 0.033 nan 8.270 nan 0.000 0.452 75 F N 2.510 122.517 119.950 0.094 0.000 2.536 75 F HA 0.675 5.221 4.527 0.031 0.000 0.322 75 F C -1.241 174.807 175.800 0.414 0.000 1.144 75 F CA -0.694 57.403 58.000 0.162 0.000 0.924 75 F CB 1.921 40.961 39.000 0.067 0.000 1.181 75 F HN 0.533 nan 8.300 nan 0.000 0.438 76 S N 5.874 121.595 115.700 0.034 0.000 2.503 76 S HA 0.697 5.188 4.470 0.035 0.000 0.301 76 S C -1.460 172.870 174.600 -0.450 0.000 1.087 76 S CA -0.580 57.575 58.200 -0.074 0.000 1.042 76 S CB 1.877 65.040 63.200 -0.062 0.000 1.043 76 S HN 0.602 nan 8.310 nan 0.000 0.489 77 L N 3.423 124.190 121.223 -0.760 0.000 2.296 77 L HA 0.649 5.010 4.340 0.035 0.000 0.286 77 L C -1.534 175.036 176.870 -0.501 0.000 1.023 77 L CA -0.363 53.962 54.840 -0.858 0.000 0.812 77 L CB 0.811 41.928 42.059 -1.569 0.000 1.223 77 L HN 0.567 nan 8.230 nan 0.000 0.421 78 I N 5.848 126.249 120.570 -0.281 0.000 2.355 78 I HA 0.292 4.483 4.170 0.035 0.000 0.288 78 I C -0.799 175.259 176.117 -0.099 0.000 0.999 78 I CA -0.371 60.821 61.300 -0.181 0.000 1.163 78 I CB 1.439 39.355 38.000 -0.140 0.000 1.316 78 I HN 0.341 nan 8.210 nan 0.000 0.454 79 L N 6.986 128.125 121.223 -0.141 0.000 2.385 79 L HA 0.134 4.495 4.340 0.035 0.000 0.281 79 L C 1.289 178.061 176.870 -0.165 0.000 1.106 79 L CA 0.508 55.233 54.840 -0.191 0.000 0.856 79 L CB 0.927 42.863 42.059 -0.206 0.000 1.186 79 L HN 0.532 nan 8.230 nan 0.000 0.453 80 V N 2.525 122.342 119.914 -0.162 0.000 2.380 80 V HA -0.161 3.980 4.120 0.035 0.000 0.251 80 V C 1.082 177.111 176.094 -0.107 0.000 1.063 80 V CA 2.037 64.268 62.300 -0.115 0.000 1.055 80 V CB 0.334 32.100 31.823 -0.095 0.000 0.657 80 V HN 0.880 nan 8.190 nan 0.000 0.455 81 S N -0.794 114.830 115.700 -0.126 0.000 2.417 81 S HA 0.592 5.083 4.470 0.035 0.000 0.189 81 S C -0.325 174.211 174.600 -0.108 0.000 1.005 81 S CA -0.248 57.893 58.200 -0.098 0.000 1.116 81 S CB 0.208 63.361 63.200 -0.079 0.000 1.343 81 S HN 1.059 nan 8.310 nan 0.000 0.406 82 A N 2.957 125.716 122.820 -0.101 0.000 2.598 82 A HA 0.461 4.802 4.320 0.035 0.000 0.239 82 A C 0.660 178.202 177.584 -0.069 0.000 1.032 82 A CA 0.999 52.982 52.037 -0.091 0.000 0.760 82 A CB -0.030 18.927 19.000 -0.071 0.000 0.946 82 A HN 0.867 nan 8.150 nan 0.000 0.512 83 T N 2.908 117.424 114.554 -0.064 0.000 2.916 83 T HA 0.581 4.953 4.350 0.035 0.000 0.305 83 T C -2.238 172.450 174.700 -0.020 0.000 1.119 83 T CA -1.230 60.843 62.100 -0.044 0.000 1.008 83 T CB 1.681 70.515 68.868 -0.055 0.000 1.129 83 T HN 0.255 nan 8.240 nan 0.000 0.480 84 P HA -0.128 nan 4.420 nan 0.000 0.217 84 P C 1.543 178.855 177.300 0.019 0.000 1.148 84 P CA 1.383 64.487 63.100 0.007 0.000 0.828 84 P CB 0.048 31.751 31.700 0.005 0.000 0.783 85 S N -1.058 114.650 115.700 0.012 0.000 2.537 85 S HA -0.190 4.301 4.470 0.035 0.000 0.240 85 S C 1.600 176.234 174.600 0.056 0.000 0.981 85 S CA 0.898 59.111 58.200 0.022 0.000 0.948 85 S CB -1.054 62.152 63.200 0.010 0.000 0.759 85 S HN 0.309 nan 8.310 nan 0.000 0.531 86 Q N 1.267 121.111 119.800 0.073 0.000 2.360 86 Q HA 0.242 4.603 4.340 0.035 0.000 0.202 86 Q C -0.158 175.990 176.000 0.246 0.000 0.915 86 Q CA -0.111 55.803 55.803 0.187 0.000 0.943 86 Q CB 0.302 29.109 28.738 0.115 0.000 1.064 86 Q HN 0.475 nan 8.270 nan 0.000 0.511 87 S N 0.780 116.562 115.700 0.136 0.000 2.531 87 S HA 0.354 4.845 4.470 0.035 0.000 0.279 87 S C -0.067 174.590 174.600 0.095 0.000 1.305 87 S CA -0.274 58.004 58.200 0.129 0.000 1.058 87 S CB 1.209 64.452 63.200 0.073 0.000 0.899 87 S HN 0.218 nan 8.310 nan 0.000 0.493 88 S N 1.448 117.206 115.700 0.097 0.000 2.688 88 S HA 0.335 4.826 4.470 0.035 0.000 0.266 88 S C -1.845 172.735 174.600 -0.034 0.000 1.061 88 S CA -0.760 57.401 58.200 -0.064 0.000 0.844 88 S CB 0.243 63.234 63.200 -0.349 0.000 1.103 88 S HN 0.454 nan 8.310 nan 0.000 0.471 89 V N 2.876 122.737 119.914 -0.088 0.000 2.398 89 V HA 0.538 4.679 4.120 0.035 0.000 0.286 89 V C -1.301 174.745 176.094 -0.079 0.000 1.026 89 V CA -0.303 61.986 62.300 -0.019 0.000 0.868 89 V CB 0.790 32.648 31.823 0.058 0.000 0.982 89 V HN 0.749 nan 8.190 nan 0.000 0.443 90 Y N 4.300 124.616 120.300 0.027 0.000 2.352 90 Y HA 0.667 5.238 4.550 0.035 0.000 0.339 90 Y C -0.340 175.674 175.900 0.190 0.000 0.992 90 Y CA -0.553 57.682 58.100 0.224 0.000 1.100 90 Y CB 1.714 40.281 38.460 0.178 0.000 1.192 90 Y HN 0.513 nan 8.280 nan 0.000 0.458 91 F N 2.504 122.797 119.950 0.571 0.000 2.520 91 F HA 0.573 5.120 4.527 0.034 0.000 0.322 91 F C -0.064 175.949 175.800 0.355 0.000 1.103 91 F CA -1.028 57.234 58.000 0.436 0.000 0.926 91 F CB 1.268 40.478 39.000 0.350 0.000 1.154 91 F HN 0.556 nan 8.300 nan 0.000 0.453 92 c N 1.364 119.989 118.600 0.041 0.000 2.399 92 c HA 1.017 5.608 4.570 0.035 0.000 0.348 92 c C -0.267 173.807 174.090 -0.026 0.000 1.183 92 c CA -0.609 55.512 56.329 -0.347 0.000 2.023 92 c CB 0.716 42.394 42.510 -1.387 0.000 2.361 92 c HN 1.088 nan 8.230 nan 0.000 0.521 93 A N 1.480 124.264 122.820 -0.060 0.000 2.556 93 A HA 0.920 5.261 4.320 0.035 0.000 0.294 93 A C -0.364 177.256 177.584 0.060 0.000 1.091 93 A CA 0.070 52.000 52.037 -0.178 0.000 0.704 93 A CB 1.387 19.970 19.000 -0.695 0.000 1.300 93 A HN 2.118 nan 8.150 nan 0.000 0.406 94 S N -0.015 115.744 115.700 0.098 0.000 2.568 94 S HA 0.932 5.423 4.470 0.035 0.000 0.302 94 S C -0.100 174.641 174.600 0.234 0.000 1.082 94 S CA -0.068 58.251 58.200 0.198 0.000 1.009 94 S CB 1.776 65.124 63.200 0.245 0.000 1.069 94 S HN 2.237 nan 8.310 nan 0.000 0.500 95 G N -0.337 108.544 108.800 0.136 0.000 2.698 95 G HA2 0.631 4.612 3.960 0.035 0.000 0.293 95 G HA3 0.631 4.612 3.960 0.035 0.000 0.293 95 G C -1.966 172.759 174.900 -0.292 0.000 1.437 95 G CA -0.600 44.463 45.100 -0.062 0.000 0.852 95 G HN 1.299 nan 8.290 nan 0.000 0.499 96 V N 0.689 120.392 119.914 -0.352 0.000 2.808 96 V HA 0.802 4.943 4.120 0.035 0.000 0.308 96 V C 0.919 176.980 176.094 -0.055 0.000 1.099 96 V CA 1.444 63.644 62.300 -0.167 0.000 0.920 96 V CB 1.218 32.941 31.823 -0.166 0.000 1.014 96 V HN 2.703 nan 8.190 nan 0.000 0.425 97 G N 5.515 114.311 108.800 -0.007 0.000 2.556 97 G HA2 -0.200 3.782 3.960 0.035 0.000 0.283 97 G HA3 -0.200 3.782 3.960 0.035 0.000 0.283 97 G C 0.965 175.853 174.900 -0.020 0.000 1.177 97 G CA 0.310 45.410 45.100 -0.002 0.000 0.978 97 G HN 2.073 nan 8.290 nan 0.000 0.554 98 G N -0.227 108.556 108.800 -0.028 0.000 3.042 98 G HA2 0.434 4.415 3.960 0.035 0.000 0.212 98 G HA3 0.434 4.415 3.960 0.035 0.000 0.212 98 G C 0.647 175.498 174.900 -0.081 0.000 1.166 98 G CA 1.770 46.842 45.100 -0.047 0.000 0.767 98 G HN 1.146 nan 8.290 nan 0.000 0.546 99 T N 0.423 114.919 114.554 -0.096 0.000 2.859 99 T HA 0.673 5.044 4.350 0.035 0.000 0.281 99 T C -0.780 173.784 174.700 -0.228 0.000 1.005 99 T CA -0.507 61.486 62.100 -0.177 0.000 1.025 99 T CB 0.968 69.731 68.868 -0.176 0.000 0.977 99 T HN -0.060 nan 8.240 nan 0.000 0.458 100 L N 4.051 125.072 121.223 -0.337 0.000 2.401 100 L HA 0.617 4.978 4.340 0.035 0.000 0.266 100 L C -1.308 175.326 176.870 -0.394 0.000 0.991 100 L CA -0.940 53.720 54.840 -0.300 0.000 0.818 100 L CB 2.047 43.943 42.059 -0.273 0.000 1.321 100 L HN 0.730 nan 8.230 nan 0.000 0.413 109 G N 0.248 109.262 108.800 0.358 0.000 2.588 109 G HA2 0.513 4.494 3.960 0.035 0.000 0.281 109 G HA3 0.513 4.494 3.960 0.035 0.000 0.281 109 G C 0.514 175.637 174.900 0.371 0.000 1.236 109 G CA -0.154 45.108 45.100 0.269 0.000 0.969 109 G HN 0.990 nan 8.290 nan 0.000 0.504 110 A N -1.422 121.534 122.820 0.226 0.000 2.208 110 A HA 0.558 4.899 4.320 0.035 0.000 0.209 110 A C 1.337 178.944 177.584 0.038 0.000 1.161 110 A CA 1.279 53.440 52.037 0.205 0.000 0.782 110 A CB -0.801 18.275 19.000 0.127 0.000 0.816 110 A HN 2.497 nan 8.150 nan 0.000 0.477 111 G N -2.120 106.556 108.800 -0.207 0.000 2.697 111 G HA2 0.135 4.116 3.960 0.035 0.000 0.686 111 G HA3 0.135 4.116 3.960 0.035 0.000 0.686 111 G C -0.557 174.200 174.900 -0.237 0.000 1.179 111 G CA -0.383 44.291 45.100 -0.710 0.000 0.765 111 G HN 0.606 nan 8.290 nan 0.000 0.649 112 T N 1.349 115.814 114.554 -0.148 0.000 2.864 112 T HA 0.522 4.893 4.350 0.035 0.000 0.299 112 T C 0.346 175.080 174.700 0.057 0.000 1.011 112 T CA -0.630 61.481 62.100 0.018 0.000 0.975 112 T CB 1.360 70.294 68.868 0.109 0.000 0.962 112 T HN 0.807 nan 8.240 nan 0.000 0.448 113 R N 3.207 123.727 120.500 0.034 0.000 2.351 113 R HA 0.444 4.805 4.340 0.035 0.000 0.318 113 R C -0.899 175.457 176.300 0.094 0.000 1.055 113 R CA -0.527 55.613 56.100 0.067 0.000 0.968 113 R CB -0.331 29.993 30.300 0.040 0.000 0.974 113 R HN 0.499 nan 8.270 nan 0.000 0.439 114 L N 3.290 124.609 121.223 0.160 0.000 2.341 114 L HA 0.584 4.945 4.340 0.035 0.000 0.278 114 L C -0.994 175.945 176.870 0.115 0.000 1.005 114 L CA 0.081 54.999 54.840 0.130 0.000 0.818 114 L CB 2.093 44.244 42.059 0.153 0.000 1.259 114 L HN 0.718 nan 8.230 nan 0.000 0.418 115 S N 4.239 119.978 115.700 0.064 0.000 2.500 115 S HA 0.849 5.340 4.470 0.035 0.000 0.301 115 S C -1.291 173.329 174.600 0.033 0.000 1.092 115 S CA -0.521 57.710 58.200 0.051 0.000 1.030 115 S CB 1.465 64.687 63.200 0.036 0.000 1.031 115 S HN 0.517 nan 8.310 nan 0.000 0.483 116 V N 6.118 126.051 119.914 0.031 0.000 2.444 116 V HA 0.506 4.647 4.120 0.035 0.000 0.294 116 V C -0.132 175.967 176.094 0.008 0.000 1.022 116 V CA -0.586 61.722 62.300 0.014 0.000 0.850 116 V CB 1.232 33.062 31.823 0.010 0.000 0.992 116 V HN 0.893 nan 8.190 nan 0.000 0.426 117 L N 0.000 121.223 121.223 0.000 0.000 2.949 117 L HA 0.000 4.361 4.340 0.035 0.000 0.249 117 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 117 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502