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 3c0d_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTKVKLCQLD DLXPFIGATV LIEGERVALF YIPDSGVYAV QDWDPIGKAY DATA SEQUENCE VXSRGIVGDI NGEXCVASPL YKQHFSLKSG QCLEDEAHCL KTWRVTVDDN DATA SEQUENCE QVCYLAKEL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.861 176.870 -0.015 0.000 1.165 4 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 5 T N 0.580 115.120 114.554 -0.022 0.000 2.913 5 T HA 0.400 4.751 4.350 0.000 0.000 0.297 5 T C -0.221 174.424 174.700 -0.091 0.000 1.029 5 T CA -0.398 61.672 62.100 -0.050 0.000 1.104 5 T CB 1.419 70.257 68.868 -0.050 0.000 0.964 5 T HN 0.249 nan 8.240 nan 0.000 0.532 6 K N 0.746 121.072 120.400 -0.123 0.000 2.270 6 K HA 0.678 4.998 4.320 0.000 0.000 0.255 6 K C -1.495 174.940 176.600 -0.277 0.000 0.936 6 K CA -1.129 55.042 56.287 -0.193 0.000 0.809 6 K CB 1.899 34.327 32.500 -0.120 0.000 1.131 6 K HN 0.392 nan 8.250 nan 0.000 0.427 7 V N 2.674 122.282 119.914 -0.509 0.000 2.384 7 V HA 0.238 4.358 4.120 0.000 0.000 0.287 7 V C -0.201 175.712 176.094 -0.301 0.000 1.020 7 V CA -1.125 60.883 62.300 -0.486 0.000 0.850 7 V CB 1.213 32.538 31.823 -0.830 0.000 0.987 7 V HN 0.743 nan 8.190 nan 0.000 0.436 8 K N 2.960 123.275 120.400 -0.142 0.000 2.504 8 K HA 0.005 4.325 4.320 0.000 0.000 0.278 8 K C 0.261 176.858 176.600 -0.005 0.000 1.025 8 K CA 0.037 56.285 56.287 -0.065 0.000 1.093 8 K CB 0.482 32.952 32.500 -0.049 0.000 0.873 8 K HN 0.462 nan 8.250 nan 0.000 0.483 9 L N 3.685 124.923 121.223 0.025 0.000 2.541 9 L HA 0.192 4.532 4.340 0.000 0.000 0.187 9 L C 0.250 177.119 176.870 -0.001 0.000 1.098 9 L CA 0.992 55.871 54.840 0.064 0.000 0.846 9 L CB 0.570 42.693 42.059 0.107 0.000 1.151 9 L HN 0.981 nan 8.230 nan 0.000 0.492 10 C N -2.755 116.532 119.300 -0.023 0.000 3.295 10 C HA 0.556 5.016 4.460 0.000 0.000 0.341 10 C C -1.088 173.866 174.990 -0.059 0.000 1.418 10 C CA -1.031 57.961 59.018 -0.044 0.000 1.240 10 C CB 0.816 28.523 27.740 -0.056 0.000 1.562 10 C HN 0.294 nan 8.230 nan 0.000 0.457 11 Q N 0.879 120.640 119.800 -0.066 0.000 2.261 11 Q HA 0.306 4.646 4.340 0.000 0.000 0.252 11 Q C 0.807 176.738 176.000 -0.115 0.000 0.915 11 Q CA -0.298 55.458 55.803 -0.079 0.000 0.915 11 Q CB 1.667 30.366 28.738 -0.065 0.000 1.204 11 Q HN 0.858 nan 8.270 nan 0.000 0.421 12 L N 3.184 124.314 121.223 -0.154 0.000 2.081 12 L HA -0.223 4.117 4.340 0.000 0.000 0.212 12 L C 1.277 178.005 176.870 -0.236 0.000 1.080 12 L CA 2.112 56.795 54.840 -0.261 0.000 0.754 12 L CB -0.111 41.750 42.059 -0.330 0.000 0.893 12 L HN 0.685 nan 8.230 nan 0.000 0.433 13 D N -2.188 118.125 120.400 -0.144 0.000 2.332 13 D HA -0.128 4.512 4.640 0.000 0.000 0.244 13 D C 0.858 177.121 176.300 -0.062 0.000 1.136 13 D CA 0.288 54.234 54.000 -0.090 0.000 0.884 13 D CB -0.385 40.382 40.800 -0.055 0.000 0.906 13 D HN 0.420 nan 8.370 nan 0.000 0.520 14 D N 0.008 120.362 120.400 -0.076 0.000 2.354 14 D HA 0.156 4.796 4.640 0.000 0.000 0.209 14 D C 0.969 177.240 176.300 -0.048 0.000 1.015 14 D CA 0.113 54.079 54.000 -0.056 0.000 0.867 14 D CB 1.115 41.877 40.800 -0.062 0.000 0.933 14 D HN 0.292 nan 8.370 nan 0.000 0.520 18 F N -0.388 119.617 119.950 0.093 0.000 2.914 18 F HA -0.222 4.305 4.527 0.000 0.000 0.304 18 F C 0.205 176.160 175.800 0.259 0.000 0.712 18 F CA 0.445 58.535 58.000 0.150 0.000 1.211 18 F CB -1.918 37.117 39.000 0.058 0.000 1.515 18 F HN 0.279 nan 8.300 nan 0.000 0.350 19 I N 0.156 120.943 120.570 0.361 0.000 2.410 19 I HA 0.476 4.646 4.170 0.000 0.000 0.286 19 I C 1.040 177.210 176.117 0.088 0.000 1.009 19 I CA -0.662 60.799 61.300 0.269 0.000 1.111 19 I CB 1.475 39.576 38.000 0.168 0.000 1.262 19 I HN 0.105 nan 8.210 nan 0.000 0.443 20 G N 4.929 113.678 108.800 -0.085 0.000 2.305 20 G HA2 0.399 4.359 3.960 0.000 0.000 0.243 20 G HA3 0.399 4.359 3.960 0.000 0.000 0.243 20 G C -0.191 174.498 174.900 -0.350 0.000 1.288 20 G CA -0.152 44.511 45.100 -0.728 0.000 0.901 20 G HN 0.741 nan 8.290 nan 0.000 0.516 21 A N 2.776 125.386 122.820 -0.349 0.000 2.330 21 A HA 0.781 5.101 4.320 0.000 0.000 0.313 21 A C 0.488 177.946 177.584 -0.211 0.000 1.124 21 A CA -0.274 51.643 52.037 -0.199 0.000 0.774 21 A CB 1.074 19.993 19.000 -0.135 0.000 1.198 21 A HN 1.234 nan 8.150 nan 0.000 0.465 22 T N -0.216 114.239 114.554 -0.165 0.000 2.904 22 T HA 0.679 5.029 4.350 0.000 0.000 0.290 22 T C 0.241 174.844 174.700 -0.162 0.000 1.018 22 T CA 0.174 62.175 62.100 -0.164 0.000 1.075 22 T CB 0.868 69.654 68.868 -0.137 0.000 0.986 22 T HN 1.879 nan 8.240 nan 0.000 0.523 23 V N -0.731 119.068 119.914 -0.192 0.000 3.226 23 V HA 0.793 4.913 4.120 0.000 0.000 0.304 23 V C -1.777 174.167 176.094 -0.249 0.000 1.336 23 V CA -1.385 60.799 62.300 -0.194 0.000 1.066 23 V CB 1.592 33.302 31.823 -0.188 0.000 1.087 23 V HN 0.812 nan 8.190 nan 0.000 0.451 24 L N 1.725 122.805 121.223 -0.238 0.000 2.341 24 L HA 0.690 5.030 4.340 0.000 0.000 0.278 24 L C -0.516 176.157 176.870 -0.329 0.000 1.005 24 L CA -0.470 54.209 54.840 -0.268 0.000 0.818 24 L CB 1.448 43.394 42.059 -0.188 0.000 1.259 24 L HN 0.635 nan 8.230 nan 0.000 0.418 25 I N 3.932 124.229 120.570 -0.456 0.000 2.420 25 I HA 0.260 4.430 4.170 0.000 0.000 0.282 25 I C -0.092 175.828 176.117 -0.327 0.000 1.019 25 I CA -0.665 60.283 61.300 -0.586 0.000 1.130 25 I CB 1.229 38.595 38.000 -1.057 0.000 1.262 25 I HN 0.550 nan 8.210 nan 0.000 0.454 26 E N 5.030 125.122 120.200 -0.180 0.000 2.199 26 E HA -0.268 4.082 4.350 0.000 0.000 0.208 26 E C 1.123 177.696 176.600 -0.044 0.000 1.310 26 E CA 1.164 57.534 56.400 -0.052 0.000 0.709 26 E CB -0.996 28.716 29.700 0.019 0.000 1.127 26 E HN 1.189 nan 8.360 nan 0.000 0.354 27 G N -0.398 108.354 108.800 -0.079 0.000 2.268 27 G HA2 -0.339 3.621 3.960 0.000 0.000 0.240 27 G HA3 -0.339 3.621 3.960 0.000 0.000 0.240 27 G C 0.169 175.026 174.900 -0.071 0.000 1.010 27 G CA 0.469 45.531 45.100 -0.064 0.000 0.618 27 G HN 0.385 nan 8.290 nan 0.000 0.516 28 E N 0.401 120.557 120.200 -0.074 0.000 2.266 28 E HA 0.541 4.891 4.350 0.000 0.000 0.277 28 E C 0.275 176.771 176.600 -0.174 0.000 1.018 28 E CA -0.889 55.486 56.400 -0.041 0.000 0.840 28 E CB 1.022 30.809 29.700 0.145 0.000 1.082 28 E HN 0.204 nan 8.360 nan 0.000 0.395 29 R N 1.715 122.160 120.500 -0.092 0.000 2.351 29 R HA 0.145 4.485 4.340 0.000 0.000 0.318 29 R C -1.118 175.082 176.300 -0.166 0.000 1.055 29 R CA 0.074 56.084 56.100 -0.149 0.000 0.968 29 R CB 0.183 30.450 30.300 -0.055 0.000 0.974 29 R HN 0.216 nan 8.270 nan 0.000 0.439 30 V N 3.021 122.751 119.914 -0.307 0.000 2.769 30 V HA 0.735 4.855 4.120 0.000 0.000 0.312 30 V C -0.416 175.556 176.094 -0.203 0.000 1.061 30 V CA -1.072 61.011 62.300 -0.361 0.000 0.931 30 V CB 2.012 33.405 31.823 -0.716 0.000 1.010 30 V HN 0.856 nan 8.190 nan 0.000 0.433 31 A N 4.787 127.544 122.820 -0.106 0.000 2.287 31 A HA 0.819 5.139 4.320 0.000 0.000 0.317 31 A C -0.816 176.664 177.584 -0.173 0.000 1.220 31 A CA -0.473 51.465 52.037 -0.164 0.000 0.835 31 A CB 0.512 19.464 19.000 -0.080 0.000 1.180 31 A HN 0.779 nan 8.150 nan 0.000 0.500 32 L N 2.035 123.093 121.223 -0.275 0.000 2.307 32 L HA 0.553 4.893 4.340 0.000 0.000 0.282 32 L C -1.232 175.487 176.870 -0.251 0.000 1.051 32 L CA -0.230 54.529 54.840 -0.134 0.000 0.804 32 L CB 1.155 43.161 42.059 -0.089 0.000 1.197 32 L HN 0.672 nan 8.230 nan 0.000 0.431 33 F N 2.340 122.389 119.950 0.166 0.000 2.577 33 F HA 0.229 4.756 4.527 -0.000 0.000 0.344 33 F C -0.277 175.667 175.800 0.241 0.000 1.145 33 F CA -0.651 57.462 58.000 0.189 0.000 0.996 33 F CB 1.191 40.309 39.000 0.197 0.000 1.248 33 F HN 0.252 nan 8.300 nan 0.000 0.447 34 Y N 5.683 126.094 120.300 0.185 0.000 2.404 34 Y HA 0.520 5.070 4.550 0.000 0.000 0.344 34 Y C -0.863 174.990 175.900 -0.079 0.000 0.995 34 Y CA -1.467 56.667 58.100 0.058 0.000 1.201 34 Y CB 0.328 38.775 38.460 -0.021 0.000 1.151 34 Y HN 0.298 nan 8.280 nan 0.000 0.517 35 I N 10.634 131.078 120.570 -0.210 0.000 2.330 35 I HA 0.226 4.396 4.170 0.000 0.000 0.286 35 I C -1.755 174.019 176.117 -0.573 0.000 1.025 35 I CA -2.649 58.364 61.300 -0.479 0.000 1.197 35 I CB 1.174 39.183 38.000 0.016 0.000 1.358 35 I HN 0.478 nan 8.210 nan 0.000 0.467 36 P HA -0.223 nan 4.420 nan 0.000 0.218 36 P C 0.713 177.934 177.300 -0.133 0.000 1.165 36 P CA 1.844 64.626 63.100 -0.530 0.000 0.922 36 P CB 0.292 31.750 31.700 -0.404 0.000 0.794 37 D N -1.802 118.562 120.400 -0.060 0.000 2.224 37 D HA -0.062 4.578 4.640 0.000 0.000 0.205 37 D C 1.670 178.014 176.300 0.073 0.000 0.965 37 D CA 1.114 55.133 54.000 0.031 0.000 0.852 37 D CB -0.572 40.262 40.800 0.058 0.000 0.947 37 D HN 0.159 nan 8.370 nan 0.000 0.494 38 S N -1.209 114.555 115.700 0.107 0.000 2.499 38 S HA 0.480 4.950 4.470 0.000 0.000 0.225 38 S C 1.176 175.891 174.600 0.192 0.000 1.050 38 S CA 0.344 58.671 58.200 0.211 0.000 0.928 38 S CB 0.917 64.353 63.200 0.393 0.000 0.803 38 S HN 0.526 nan 8.310 nan 0.000 0.506 39 G N 0.749 109.662 108.800 0.188 0.000 2.317 39 G HA2 -0.048 3.912 3.960 0.000 0.000 0.196 39 G HA3 -0.048 3.912 3.960 0.000 0.000 0.196 39 G C -1.342 173.693 174.900 0.225 0.000 1.255 39 G CA -0.453 44.743 45.100 0.160 0.000 1.243 39 G HN 0.428 nan 8.290 nan 0.000 0.535 40 V N 0.869 120.800 119.914 0.028 0.000 2.531 40 V HA 0.691 4.811 4.120 0.000 0.000 0.301 40 V C -1.113 174.922 176.094 -0.098 0.000 1.034 40 V CA -0.682 61.679 62.300 0.102 0.000 0.865 40 V CB 1.361 33.234 31.823 0.083 0.000 0.995 40 V HN 0.658 nan 8.190 nan 0.000 0.424 41 Y N 2.245 122.676 120.300 0.219 0.000 2.377 41 Y HA 0.785 5.335 4.550 0.000 0.000 0.339 41 Y C 0.409 176.473 175.900 0.272 0.000 1.011 41 Y CA -0.643 57.595 58.100 0.230 0.000 1.093 41 Y CB 2.088 40.680 38.460 0.219 0.000 1.201 41 Y HN 0.734 nan 8.280 nan 0.000 0.455 42 A N 2.748 125.796 122.820 0.381 0.000 2.342 42 A HA 0.892 5.212 4.320 0.000 0.000 0.323 42 A C -1.013 176.835 177.584 0.441 0.000 1.125 42 A CA -0.632 51.606 52.037 0.334 0.000 0.785 42 A CB 0.736 19.887 19.000 0.253 0.000 1.221 42 A HN 0.791 nan 8.150 nan 0.000 0.463 43 V N 0.340 120.498 119.914 0.407 0.000 3.114 43 V HA 0.682 4.802 4.120 0.000 0.000 0.308 43 V C -0.368 175.965 176.094 0.399 0.000 1.168 43 V CA -1.064 61.494 62.300 0.429 0.000 1.015 43 V CB 1.384 33.405 31.823 0.330 0.000 1.050 43 V HN 1.159 nan 8.190 nan 0.000 0.433 44 Q N 0.210 120.293 119.800 0.471 0.000 2.330 44 Q HA 0.101 4.441 4.340 0.000 0.000 0.279 44 Q C 0.152 176.294 176.000 0.237 0.000 1.024 44 Q CA 0.620 56.661 55.803 0.397 0.000 0.900 44 Q CB 0.844 29.816 28.738 0.391 0.000 1.221 44 Q HN 0.859 nan 8.270 nan 0.000 0.396 45 D N 2.936 123.471 120.400 0.224 0.000 2.234 45 D HA -0.077 4.563 4.640 0.000 0.000 0.205 45 D C -0.444 176.031 176.300 0.292 0.000 0.962 45 D CA 0.106 54.232 54.000 0.211 0.000 0.855 45 D CB 0.211 41.111 40.800 0.166 0.000 0.951 45 D HN 0.658 nan 8.370 nan 0.000 0.500 46 W N 2.202 123.609 121.300 0.178 0.000 2.303 46 W HA 0.155 4.816 4.660 0.000 0.000 0.318 46 W C -0.366 176.120 176.519 -0.056 0.000 1.362 46 W CA -0.361 57.001 57.345 0.028 0.000 1.234 46 W CB 0.409 29.852 29.460 -0.029 0.000 1.248 46 W HN -0.054 nan 8.180 nan 0.000 0.546 47 D N 9.149 129.237 120.400 -0.520 0.000 2.336 47 D HA 0.064 4.704 4.640 0.000 0.000 0.249 47 D C -1.098 174.897 176.300 -0.508 0.000 1.213 47 D CA -2.203 51.527 54.000 -0.449 0.000 0.870 47 D CB 1.421 42.009 40.800 -0.354 0.000 1.076 47 D HN 0.198 nan 8.370 nan 0.000 0.483 48 P HA -0.072 nan 4.420 nan 0.000 0.222 48 P C 0.326 177.555 177.300 -0.118 0.000 1.147 48 P CA 0.764 63.871 63.100 0.011 0.000 0.790 48 P CB 0.301 32.121 31.700 0.199 0.000 0.780 49 I N -0.943 119.515 120.570 -0.186 0.000 2.502 49 I HA 0.499 4.669 4.170 0.000 0.000 0.276 49 I C 0.957 177.069 176.117 -0.008 0.000 1.057 49 I CA -0.293 60.904 61.300 -0.172 0.000 1.163 49 I CB 1.159 39.021 38.000 -0.230 0.000 1.288 49 I HN -0.002 nan 8.210 nan 0.000 0.479 50 G N 3.898 112.694 108.800 -0.007 0.000 3.211 50 G HA2 -0.152 3.808 3.960 0.000 0.000 0.202 50 G HA3 -0.152 3.808 3.960 0.000 0.000 0.202 50 G C 0.156 174.949 174.900 -0.177 0.000 1.035 50 G CA -0.784 44.371 45.100 0.092 0.000 0.846 50 G HN 0.315 nan 8.290 nan 0.000 0.464 51 K N -0.219 119.917 120.400 -0.440 0.000 3.939 51 K HA 0.113 4.433 4.320 0.000 0.000 0.281 51 K C -0.050 175.861 176.600 -1.148 0.000 0.981 51 K CA 1.377 57.201 56.287 -0.773 0.000 0.833 51 K CB -2.182 30.216 32.500 -0.171 0.000 1.501 51 K HN 2.202 nan 8.250 nan 0.000 0.445 52 A N 1.103 122.940 122.820 -1.639 0.000 2.583 52 A HA 0.499 4.819 4.320 0.000 0.000 0.298 52 A C -1.351 175.847 177.584 -0.643 0.000 1.055 52 A CA -1.030 50.418 52.037 -0.981 0.000 0.714 52 A CB 0.600 19.364 19.000 -0.394 0.000 1.277 52 A HN 0.188 nan 8.150 nan 0.000 0.406 53 Y N 0.996 121.305 120.300 0.015 0.000 2.637 53 Y HA 0.448 4.998 4.550 -0.000 0.000 0.350 53 Y C 0.743 176.636 175.900 -0.012 0.000 1.069 53 Y CA 0.655 58.824 58.100 0.115 0.000 1.397 53 Y CB 0.472 39.044 38.460 0.187 0.000 1.163 53 Y HN 0.702 nan 8.280 nan 0.000 0.527 57 R N 2.299 122.855 120.500 0.095 0.000 2.317 57 R HA 0.398 4.738 4.340 0.000 0.000 0.208 57 R C 1.074 177.448 176.300 0.124 0.000 0.914 57 R CA 0.579 56.733 56.100 0.090 0.000 1.060 57 R CB -0.207 30.118 30.300 0.042 0.000 1.015 57 R HN 0.518 nan 8.270 nan 0.000 0.498 58 G N 0.934 109.849 108.800 0.192 0.000 2.444 58 G HA2 0.321 4.282 3.960 0.000 0.000 0.268 58 G HA3 0.321 4.282 3.960 0.000 0.000 0.268 58 G C 0.055 175.047 174.900 0.153 0.000 1.203 58 G CA -0.585 44.605 45.100 0.149 0.000 0.835 58 G HN 0.082 nan 8.290 nan 0.000 0.543 59 I N 1.491 122.109 120.570 0.080 0.000 2.533 59 I HA 0.015 4.185 4.170 0.000 0.000 0.284 59 I C 0.334 176.467 176.117 0.028 0.000 1.109 59 I CA -0.158 61.180 61.300 0.063 0.000 1.412 59 I CB 1.056 39.076 38.000 0.034 0.000 1.396 59 I HN -0.013 nan 8.210 nan 0.000 0.543 60 V N 6.013 125.934 119.914 0.012 0.000 2.607 60 V HA 0.751 4.871 4.120 0.000 0.000 0.289 60 V C 0.652 176.693 176.094 -0.089 0.000 1.053 60 V CA -0.165 62.097 62.300 -0.062 0.000 0.996 60 V CB 1.172 32.992 31.823 -0.005 0.000 0.995 60 V HN 0.996 nan 8.190 nan 0.000 0.476 61 G N 2.590 111.332 108.800 -0.097 0.000 2.576 61 G HA2 0.593 4.553 3.960 0.000 0.000 0.290 61 G HA3 0.593 4.553 3.960 0.000 0.000 0.290 61 G C -2.139 172.688 174.900 -0.121 0.000 1.442 61 G CA -0.808 44.218 45.100 -0.123 0.000 0.792 61 G HN 0.675 nan 8.290 nan 0.000 0.491 62 D N -0.491 119.832 120.400 -0.128 0.000 2.177 62 D HA 0.622 5.262 4.640 0.000 0.000 0.247 62 D C -0.210 176.012 176.300 -0.129 0.000 1.063 62 D CA -0.444 53.487 54.000 -0.114 0.000 0.867 62 D CB 2.051 42.794 40.800 -0.095 0.000 1.168 62 D HN 0.396 nan 8.370 nan 0.000 0.445 63 I N 1.880 122.373 120.570 -0.129 0.000 2.468 63 I HA 0.186 4.356 4.170 0.000 0.000 0.285 63 I C -0.072 175.984 176.117 -0.102 0.000 1.039 63 I CA -0.945 60.266 61.300 -0.147 0.000 1.074 63 I CB 1.322 39.195 38.000 -0.212 0.000 1.228 63 I HN 0.530 nan 8.210 nan 0.000 0.436 64 N N 4.994 123.643 118.700 -0.086 0.000 2.707 64 N HA -0.262 4.478 4.740 0.000 0.000 0.253 64 N C 0.350 175.829 175.510 -0.051 0.000 0.998 64 N CA 1.054 54.068 53.050 -0.062 0.000 0.751 64 N CB -1.320 37.133 38.487 -0.056 0.000 0.920 64 N HN 1.163 nan 8.380 nan 0.000 0.539 65 G N 0.442 109.210 108.800 -0.054 0.000 3.298 65 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 65 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 65 G C -0.027 174.843 174.900 -0.050 0.000 1.681 65 G CA 1.255 46.330 45.100 -0.042 0.000 1.094 65 G HN 1.145 nan 8.290 nan 0.000 0.575 69 V N 1.403 121.295 119.914 -0.036 0.000 2.448 69 V HA 0.805 4.926 4.120 0.000 0.000 0.295 69 V C 0.263 176.421 176.094 0.106 0.000 1.025 69 V CA 0.248 62.509 62.300 -0.065 0.000 0.859 69 V CB 1.335 32.980 31.823 -0.296 0.000 0.988 69 V HN 1.643 nan 8.190 nan 0.000 0.431 70 A N 5.018 127.867 122.820 0.048 0.000 2.309 70 A HA 0.592 4.912 4.320 0.000 0.000 0.290 70 A C 0.499 178.081 177.584 -0.003 0.000 1.206 70 A CA 0.236 52.205 52.037 -0.113 0.000 0.850 70 A CB 0.570 19.418 19.000 -0.254 0.000 1.118 70 A HN 1.326 nan 8.150 nan 0.000 0.523 71 S N 3.626 119.364 115.700 0.064 0.000 2.552 71 S HA 0.186 4.656 4.470 0.000 0.000 0.289 71 S C -1.064 173.524 174.600 -0.019 0.000 1.304 71 S CA -0.626 57.620 58.200 0.076 0.000 1.063 71 S CB 0.446 63.736 63.200 0.149 0.000 0.848 71 S HN 0.592 nan 8.310 nan 0.000 0.499 72 P HA 0.057 nan 4.420 nan 0.000 0.245 72 P C 0.729 177.954 177.300 -0.125 0.000 1.212 72 P CA 0.439 63.504 63.100 -0.058 0.000 0.774 72 P CB 0.136 31.817 31.700 -0.031 0.000 0.999 73 L N -1.671 119.447 121.223 -0.174 0.000 2.737 73 L HA 0.143 4.483 4.340 0.000 0.000 0.182 73 L C 1.615 178.224 176.870 -0.434 0.000 1.361 73 L CA 0.386 55.007 54.840 -0.366 0.000 0.955 73 L CB -0.910 40.880 42.059 -0.448 0.000 1.267 73 L HN -0.233 nan 8.230 nan 0.000 0.572 74 Y N 0.871 121.131 120.300 -0.067 0.000 2.537 74 Y HA 0.123 4.674 4.550 0.000 0.000 0.303 74 Y C 0.477 176.323 175.900 -0.089 0.000 1.176 74 Y CA -0.671 57.387 58.100 -0.070 0.000 1.273 74 Y CB -0.354 38.063 38.460 -0.071 0.000 1.110 74 Y HN 0.117 nan 8.280 nan 0.000 0.518 75 K N -1.204 119.177 120.400 -0.031 0.000 3.185 75 K HA -0.294 4.026 4.320 0.000 0.000 0.298 75 K C -0.172 176.277 176.600 -0.252 0.000 1.178 75 K CA 0.675 56.886 56.287 -0.127 0.000 0.882 75 K CB -1.657 30.779 32.500 -0.106 0.000 1.218 75 K HN 0.547 nan 8.250 nan 0.000 0.454 76 Q N 0.535 120.237 119.800 -0.163 0.000 2.395 76 Q HA 0.093 4.433 4.340 0.000 0.000 0.271 76 Q C 0.318 176.043 176.000 -0.459 0.000 1.026 76 Q CA 0.543 56.164 55.803 -0.304 0.000 0.900 76 Q CB 0.413 28.946 28.738 -0.342 0.000 1.266 76 Q HN 0.126 nan 8.270 nan 0.000 0.430 77 H N 1.841 120.722 119.070 -0.314 0.000 2.489 77 H HA 0.298 4.854 4.556 0.000 0.000 0.322 77 H C -0.909 174.198 175.328 -0.368 0.000 1.091 77 H CA -0.175 55.744 56.048 -0.216 0.000 1.291 77 H CB 0.459 30.139 29.762 -0.136 0.000 1.436 77 H HN 0.454 nan 8.280 nan 0.000 0.480 78 F N 0.801 120.796 119.950 0.076 0.000 2.477 78 F HA 0.090 4.617 4.527 -0.000 0.000 0.335 78 F C 0.819 176.628 175.800 0.016 0.000 1.130 78 F CA -0.724 57.306 58.000 0.050 0.000 0.948 78 F CB 1.690 40.719 39.000 0.049 0.000 1.154 78 F HN 0.348 nan 8.300 nan 0.000 0.439 79 S N 4.313 120.117 115.700 0.174 0.000 2.515 79 S HA 0.100 4.570 4.470 0.000 0.000 0.285 79 S C 1.280 175.915 174.600 0.058 0.000 1.265 79 S CA -0.466 57.776 58.200 0.069 0.000 1.079 79 S CB 0.240 63.470 63.200 0.051 0.000 0.877 79 S HN 0.724 nan 8.310 nan 0.000 0.493 80 L N 3.441 124.630 121.223 -0.057 0.000 2.191 80 L HA -0.069 4.271 4.340 0.000 0.000 0.212 80 L C 2.497 179.374 176.870 0.012 0.000 1.103 80 L CA 1.134 55.929 54.840 -0.075 0.000 0.769 80 L CB -0.469 41.409 42.059 -0.301 0.000 0.908 80 L HN 0.589 nan 8.230 nan 0.000 0.438 81 K N 0.599 120.975 120.400 -0.040 0.000 2.029 81 K HA -0.076 4.244 4.320 0.000 0.000 0.205 81 K C 2.243 178.943 176.600 0.167 0.000 1.042 81 K CA 1.914 58.285 56.287 0.140 0.000 0.949 81 K CB -0.236 32.316 32.500 0.087 0.000 0.740 81 K HN 0.234 nan 8.250 nan 0.000 0.442 82 S N -2.024 113.742 115.700 0.109 0.000 2.456 82 S HA 0.250 4.720 4.470 0.000 0.000 0.224 82 S C 1.602 176.272 174.600 0.117 0.000 1.035 82 S CA 0.530 58.791 58.200 0.102 0.000 0.940 82 S CB 0.213 63.459 63.200 0.076 0.000 0.799 82 S HN 0.551 nan 8.310 nan 0.000 0.508 83 G N 0.522 109.409 108.800 0.144 0.000 2.213 83 G HA2 -0.258 3.703 3.960 0.000 0.000 0.226 83 G HA3 -0.258 3.703 3.960 0.000 0.000 0.226 83 G C 0.020 175.080 174.900 0.267 0.000 0.992 83 G CA 0.105 45.321 45.100 0.193 0.000 0.632 83 G HN 0.706 nan 8.290 nan 0.000 0.511 84 Q N 0.942 120.853 119.800 0.186 0.000 2.304 84 Q HA 0.396 4.736 4.340 0.000 0.000 0.301 84 Q C 0.730 176.826 176.000 0.160 0.000 1.063 84 Q CA 0.398 56.299 55.803 0.163 0.000 0.947 84 Q CB 0.426 29.214 28.738 0.083 0.000 1.201 84 Q HN 0.750 nan 8.270 nan 0.000 0.389 85 C N 5.787 125.141 119.300 0.091 0.000 2.452 85 C HA 0.331 4.791 4.460 0.000 0.000 0.379 85 C C 1.386 176.289 174.990 -0.145 0.000 1.275 85 C CA -0.647 58.221 59.018 -0.250 0.000 2.056 85 C CB -0.876 26.642 27.740 -0.371 0.000 2.506 85 C HN 1.047 nan 8.230 nan 0.000 0.560 86 L N 3.208 124.334 121.223 -0.161 0.000 2.240 86 L HA 0.075 4.415 4.340 0.000 0.000 0.211 86 L C 1.694 178.523 176.870 -0.067 0.000 1.106 86 L CA 1.274 56.068 54.840 -0.077 0.000 0.793 86 L CB -0.304 41.723 42.059 -0.053 0.000 0.927 86 L HN 0.735 nan 8.230 nan 0.000 0.446 87 E N -0.799 119.343 120.200 -0.096 0.000 2.499 87 E HA 0.081 4.431 4.350 0.000 0.000 0.199 87 E C -0.445 176.126 176.600 -0.048 0.000 1.016 87 E CA 0.041 56.405 56.400 -0.061 0.000 0.933 87 E CB 0.473 30.142 29.700 -0.051 0.000 1.050 87 E HN 0.065 nan 8.360 nan 0.000 0.462 88 D N 0.197 120.574 120.400 -0.039 0.000 2.684 88 D HA 0.008 4.648 4.640 0.000 0.000 0.233 88 D C -0.113 176.206 176.300 0.031 0.000 1.374 88 D CA 0.050 54.061 54.000 0.018 0.000 0.906 88 D CB 0.156 41.004 40.800 0.079 0.000 1.526 88 D HN -0.055 nan 8.370 nan 0.000 0.518 89 E N 0.668 120.873 120.200 0.008 0.000 2.394 89 E HA -0.193 4.157 4.350 0.000 0.000 0.202 89 E C 1.762 178.364 176.600 0.003 0.000 1.029 89 E CA 1.188 57.593 56.400 0.007 0.000 0.855 89 E CB 0.267 29.966 29.700 -0.002 0.000 0.770 89 E HN 0.461 nan 8.360 nan 0.000 0.527 90 A N 0.454 123.264 122.820 -0.017 0.000 2.016 90 A HA -0.046 4.274 4.320 0.000 0.000 0.217 90 A C 0.681 178.150 177.584 -0.191 0.000 1.162 90 A CA 0.502 52.472 52.037 -0.111 0.000 0.662 90 A CB 0.062 18.960 19.000 -0.169 0.000 0.812 90 A HN 0.162 nan 8.150 nan 0.000 0.450 91 H N -1.468 117.650 119.070 0.079 0.000 2.467 91 H HA 0.484 5.040 4.556 0.000 0.000 0.331 91 H C -1.015 174.446 175.328 0.220 0.000 1.120 91 H CA -0.283 55.864 56.048 0.164 0.000 1.270 91 H CB 1.373 31.272 29.762 0.228 0.000 1.466 91 H HN 0.283 nan 8.280 nan 0.000 0.504 92 C N 5.044 124.559 119.300 0.359 0.000 2.891 92 C HA 0.403 4.863 4.460 0.000 0.000 0.342 92 C C -0.892 174.237 174.990 0.232 0.000 1.126 92 C CA -0.715 58.479 59.018 0.294 0.000 1.322 92 C CB 0.221 28.055 27.740 0.158 0.000 1.763 92 C HN 0.714 nan 8.230 nan 0.000 0.491 93 L N 4.266 125.603 121.223 0.189 0.000 2.357 93 L HA 0.460 4.800 4.340 0.000 0.000 0.273 93 L C 0.359 177.280 176.870 0.084 0.000 1.080 93 L CA -0.325 54.565 54.840 0.084 0.000 0.803 93 L CB 0.868 42.923 42.059 -0.005 0.000 1.174 93 L HN 0.675 nan 8.230 nan 0.000 0.443 94 K N 1.431 121.869 120.400 0.064 0.000 2.326 94 K HA 0.225 4.545 4.320 0.000 0.000 0.275 94 K C -0.335 176.214 176.600 -0.085 0.000 1.018 94 K CA -0.275 55.948 56.287 -0.107 0.000 0.962 94 K CB 0.796 33.153 32.500 -0.239 0.000 0.953 94 K HN 0.750 nan 8.250 nan 0.000 0.475 95 T N 0.083 114.490 114.554 -0.246 0.000 2.924 95 T HA 0.499 4.849 4.350 0.000 0.000 0.291 95 T C -0.879 173.698 174.700 -0.205 0.000 1.045 95 T CA -0.994 61.099 62.100 -0.012 0.000 1.015 95 T CB 0.837 69.748 68.868 0.072 0.000 1.103 95 T HN 0.552 nan 8.240 nan 0.000 0.496 96 W N 1.287 122.632 121.300 0.074 0.000 2.839 96 W HA 0.400 5.060 4.660 0.000 0.000 0.334 96 W C -0.000 176.562 176.519 0.072 0.000 1.064 96 W CA -0.945 56.434 57.345 0.057 0.000 1.236 96 W CB 2.049 31.517 29.460 0.014 0.000 1.405 96 W HN 0.579 nan 8.180 nan 0.000 0.478 97 R N 2.011 122.660 120.500 0.248 0.000 2.449 97 R HA 0.331 4.671 4.340 0.000 0.000 0.296 97 R C -0.426 175.980 176.300 0.177 0.000 1.047 97 R CA -0.055 56.143 56.100 0.163 0.000 1.018 97 R CB 0.731 31.101 30.300 0.116 0.000 0.962 97 R HN 0.093 nan 8.270 nan 0.000 0.428 98 V N 2.186 122.156 119.914 0.095 0.000 2.789 98 V HA 0.443 4.564 4.120 0.000 0.000 0.311 98 V C 0.054 176.149 176.094 0.002 0.000 1.073 98 V CA -0.790 61.553 62.300 0.072 0.000 0.921 98 V CB 2.299 34.163 31.823 0.068 0.000 1.009 98 V HN 0.983 nan 8.190 nan 0.000 0.426 99 T N 0.291 114.848 114.554 0.005 0.000 2.906 99 T HA 0.827 5.177 4.350 0.000 0.000 0.295 99 T C -1.137 173.548 174.700 -0.025 0.000 1.075 99 T CA -0.815 61.274 62.100 -0.018 0.000 1.005 99 T CB 1.988 70.848 68.868 -0.014 0.000 1.136 99 T HN 0.405 nan 8.240 nan 0.000 0.498 100 V N 2.525 122.421 119.914 -0.031 0.000 2.419 100 V HA 0.334 4.454 4.120 0.000 0.000 0.287 100 V C -0.116 175.957 176.094 -0.035 0.000 1.017 100 V CA -0.710 61.564 62.300 -0.043 0.000 0.844 100 V CB 1.145 32.933 31.823 -0.059 0.000 1.011 100 V HN 0.973 nan 8.190 nan 0.000 0.429 101 D N 2.186 122.564 120.400 -0.036 0.000 2.089 101 D HA -0.030 4.610 4.640 0.000 0.000 0.246 101 D C 0.969 177.251 176.300 -0.030 0.000 1.015 101 D CA 1.010 54.992 54.000 -0.030 0.000 0.917 101 D CB 0.451 41.233 40.800 -0.030 0.000 1.015 101 D HN 0.539 nan 8.370 nan 0.000 0.425 102 D N -0.088 120.292 120.400 -0.034 0.000 2.119 102 D HA 0.026 4.666 4.640 0.000 0.000 0.231 102 D C 0.887 177.160 176.300 -0.045 0.000 0.999 102 D CA 0.786 54.766 54.000 -0.032 0.000 0.915 102 D CB 0.037 40.818 40.800 -0.030 0.000 1.017 102 D HN -0.013 nan 8.370 nan 0.000 0.437 103 N N -0.044 118.623 118.700 -0.055 0.000 2.305 103 N HA 0.055 4.795 4.740 0.000 0.000 0.248 103 N C -0.979 174.483 175.510 -0.081 0.000 1.290 103 N CA -0.081 52.922 53.050 -0.078 0.000 0.873 103 N CB 1.204 39.647 38.487 -0.073 0.000 1.261 103 N HN 0.066 nan 8.380 nan 0.000 0.504 104 Q N 1.216 120.977 119.800 -0.066 0.000 2.303 104 Q HA 0.349 4.689 4.340 0.000 0.000 0.257 104 Q C -0.945 175.018 176.000 -0.061 0.000 0.941 104 Q CA -0.310 55.457 55.803 -0.060 0.000 0.931 104 Q CB 1.069 29.778 28.738 -0.049 0.000 1.215 104 Q HN -0.099 nan 8.270 nan 0.000 0.437 105 V N 4.690 124.568 119.914 -0.061 0.000 2.407 105 V HA 0.494 4.614 4.120 0.000 0.000 0.278 105 V C -0.225 175.857 176.094 -0.020 0.000 1.037 105 V CA -0.571 61.700 62.300 -0.047 0.000 0.900 105 V CB 1.037 32.825 31.823 -0.057 0.000 0.983 105 V HN 0.917 nan 8.190 nan 0.000 0.459 106 C N 4.247 123.543 119.300 -0.008 0.000 2.848 106 C HA 0.786 5.246 4.460 0.000 0.000 0.317 106 C C -0.615 174.421 174.990 0.076 0.000 1.260 106 C CA -1.012 58.000 59.018 -0.010 0.000 1.656 106 C CB 1.870 29.564 27.740 -0.076 0.000 2.174 106 C HN 0.887 nan 8.230 nan 0.000 0.479 107 Y N -0.382 119.919 120.300 0.002 0.000 2.468 107 Y HA 0.834 5.384 4.550 0.000 0.000 0.342 107 Y C -1.059 174.873 175.900 0.053 0.000 1.021 107 Y CA -1.411 56.713 58.100 0.040 0.000 1.079 107 Y CB 0.381 38.865 38.460 0.041 0.000 1.226 107 Y HN 0.498 nan 8.280 nan 0.000 0.460 108 L N 4.349 125.703 121.223 0.218 0.000 2.265 108 L HA 0.764 5.104 4.340 0.000 0.000 0.288 108 L C 0.354 177.343 176.870 0.198 0.000 1.058 108 L CA -0.568 54.333 54.840 0.101 0.000 0.809 108 L CB 0.963 43.073 42.059 0.085 0.000 1.179 108 L HN 0.997 nan 8.230 nan 0.000 0.429 109 A N 4.688 127.561 122.820 0.090 0.000 3.158 109 A HA 0.774 5.094 4.320 0.000 0.000 0.217 109 A C -0.072 177.561 177.584 0.083 0.000 1.469 109 A CA -0.427 51.702 52.037 0.153 0.000 0.885 109 A CB 1.094 20.174 19.000 0.132 0.000 1.662 109 A HN 0.733 nan 8.150 nan 0.000 0.512 110 K N -1.882 118.563 120.400 0.075 0.000 1.761 110 K HA 0.740 5.060 4.320 0.000 0.000 0.275 110 K C -0.480 176.140 176.600 0.032 0.000 0.950 110 K CA -0.585 55.730 56.287 0.046 0.000 0.951 110 K CB 0.965 33.493 32.500 0.048 0.000 2.864 110 K HN 0.750 nan 8.250 nan 0.000 1.032 111 E N -0.754 119.463 120.200 0.027 0.000 0.672 111 E HA 0.341 4.692 4.350 0.000 0.000 0.139 111 E C -1.366 175.244 176.600 0.016 0.000 2.432 111 E CA -0.483 55.929 56.400 0.020 0.000 1.434 111 E CB 0.817 30.523 29.700 0.011 0.000 0.797 111 E HN 0.335 nan 8.360 nan 0.000 0.865 112 L N 0.000 121.230 121.223 0.011 0.000 2.949 112 L HA 0.000 4.340 4.340 0.000 0.000 0.249 112 L CA 0.000 54.846 54.840 0.009 0.000 0.813 112 L CB 0.000 42.065 42.059 0.010 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502