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 2b10_1_D DATA FIRST_RESID -4 DATA SEQUENCE TEFKAGSAKK GATLFKTRCL QCHTVEKGGP HKVGPNLHGI FGRHSGQAEG DATA SEQUENCE YSYTDANIKK NVLWDENNMS EYLTNPKKYI PGTKMASGGL KKEKDRNDLI DATA SEQUENCE TYLKKACE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 -4 T C 0.000 174.721 174.700 0.035 0.000 1.109 -4 T CA 0.000 62.129 62.100 0.048 0.000 1.349 -4 T CB 0.000 68.968 68.868 0.166 0.000 0.612 -3 E N 0.933 121.189 120.200 0.094 0.000 2.112 -3 E HA 0.167 4.517 4.350 0.000 0.000 0.190 -3 E C 0.680 177.338 176.600 0.097 0.000 0.979 -3 E CA 0.500 56.948 56.400 0.080 0.000 0.814 -3 E CB -0.382 29.372 29.700 0.089 0.000 0.762 -3 E HN 0.621 nan 8.360 nan 0.000 0.460 -2 F N 0.831 120.783 119.950 0.003 0.000 2.399 -2 F HA 0.408 4.935 4.527 0.000 0.000 0.342 -2 F C 0.829 176.625 175.800 -0.006 0.000 1.106 -2 F CA -1.108 56.893 58.000 0.002 0.000 1.196 -2 F CB 1.080 40.084 39.000 0.006 0.000 1.163 -2 F HN -0.284 nan 8.300 nan 0.000 0.547 -1 K N 3.313 123.307 120.400 -0.675 0.000 2.465 -1 K HA 0.653 4.973 4.320 0.000 0.000 0.176 -1 K C -0.704 175.196 176.600 -1.168 0.000 1.104 -1 K CA 0.451 56.325 56.287 -0.687 0.000 1.160 -1 K CB -0.469 31.838 32.500 -0.322 0.000 1.607 -1 K HN 0.911 nan 8.250 nan 0.000 0.469 0 A N -0.807 121.608 122.820 -0.676 0.000 2.541 0 A HA 0.490 4.810 4.320 0.000 0.000 0.312 0 A C -0.314 177.178 177.584 -0.153 0.000 1.025 0 A CA -0.086 51.709 52.037 -0.403 0.000 0.887 0 A CB 0.336 19.164 19.000 -0.286 0.000 1.189 0 A HN 0.530 nan 8.150 nan 0.000 0.377 1 G N -0.078 108.706 108.800 -0.026 0.000 3.252 1 G HA2 0.687 4.647 3.960 0.000 0.000 0.181 1 G HA3 0.687 4.647 3.960 0.000 0.000 0.181 1 G C 0.066 174.983 174.900 0.028 0.000 1.187 1 G CA 0.352 45.453 45.100 0.002 0.000 0.886 1 G HN 1.676 nan 8.290 nan 0.000 0.615 2 S N -0.251 115.470 115.700 0.036 0.000 2.499 2 S HA 0.459 4.929 4.470 0.000 0.000 0.275 2 S C 1.187 175.828 174.600 0.069 0.000 1.257 2 S CA 0.314 58.537 58.200 0.039 0.000 1.050 2 S CB 1.004 64.218 63.200 0.024 0.000 0.937 2 S HN 1.088 nan 8.310 nan 0.000 0.490 3 A N 4.992 127.862 122.820 0.083 0.000 2.218 3 A HA 0.221 4.541 4.320 0.000 0.000 0.209 3 A C 1.777 179.419 177.584 0.095 0.000 1.168 3 A CA 0.439 52.564 52.037 0.146 0.000 0.804 3 A CB -0.130 18.969 19.000 0.165 0.000 0.834 3 A HN 0.772 nan 8.150 nan 0.000 0.482 4 K N 0.079 120.502 120.400 0.037 0.000 2.166 4 K HA 0.046 4.366 4.320 0.000 0.000 0.201 4 K C 1.908 178.483 176.600 -0.042 0.000 1.052 4 K CA 1.354 57.636 56.287 -0.007 0.000 0.969 4 K CB -0.051 32.452 32.500 0.004 0.000 0.761 4 K HN 0.324 nan 8.250 nan 0.000 0.459 5 K N 0.324 120.714 120.400 -0.016 0.000 2.155 5 K HA 0.009 4.329 4.320 0.000 0.000 0.203 5 K C 1.816 178.398 176.600 -0.030 0.000 1.052 5 K CA 1.466 57.743 56.287 -0.017 0.000 0.948 5 K CB -0.502 32.001 32.500 0.005 0.000 0.728 5 K HN 0.148 nan 8.250 nan 0.000 0.448 6 G N -0.474 108.317 108.800 -0.014 0.000 2.534 6 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 6 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 6 G C 1.460 176.216 174.900 -0.239 0.000 1.128 6 G CA 0.595 45.698 45.100 0.005 0.000 0.784 6 G HN 0.393 nan 8.290 nan 0.000 0.542 7 A N 0.967 123.497 122.820 -0.484 0.000 1.930 7 A HA 0.037 4.357 4.320 0.000 0.000 0.215 7 A C 2.643 180.022 177.584 -0.342 0.000 1.176 7 A CA 2.312 53.816 52.037 -0.889 0.000 0.632 7 A CB -0.853 17.777 19.000 -0.617 0.000 0.819 7 A HN 0.441 nan 8.150 nan 0.000 0.445 8 T N -2.181 112.268 114.554 -0.175 0.000 2.812 8 T HA -0.066 4.284 4.350 0.000 0.000 0.264 8 T C 1.687 176.358 174.700 -0.049 0.000 1.042 8 T CA 1.419 63.470 62.100 -0.081 0.000 1.140 8 T CB -0.410 68.426 68.868 -0.054 0.000 0.870 8 T HN 0.061 nan 8.240 nan 0.000 0.445 9 L N 0.045 121.247 121.223 -0.035 0.000 2.131 9 L HA 0.226 4.566 4.340 0.000 0.000 0.210 9 L C 2.198 179.070 176.870 0.003 0.000 1.092 9 L CA 1.237 56.073 54.840 -0.007 0.000 0.759 9 L CB -1.096 40.978 42.059 0.024 0.000 0.903 9 L HN 0.327 nan 8.230 nan 0.000 0.435 10 F N 0.657 120.553 119.950 -0.089 0.000 2.128 10 F HA -0.199 4.328 4.527 -0.000 0.000 0.295 10 F C 2.550 178.338 175.800 -0.020 0.000 1.100 10 F CA 1.744 59.729 58.000 -0.026 0.000 1.260 10 F CB -0.190 38.818 39.000 0.013 0.000 1.009 10 F HN 0.070 nan 8.300 nan 0.000 0.476 11 K N -0.195 120.237 120.400 0.054 0.000 2.211 11 K HA -0.146 4.174 4.320 0.000 0.000 0.203 11 K C 1.613 178.173 176.600 -0.067 0.000 1.050 11 K CA 1.890 58.185 56.287 0.013 0.000 0.945 11 K CB -0.567 31.960 32.500 0.045 0.000 0.732 11 K HN 0.459 nan 8.250 nan 0.000 0.451 12 T N -2.170 112.337 114.554 -0.079 0.000 3.033 12 T HA 0.162 4.512 4.350 0.000 0.000 0.248 12 T C 1.928 176.568 174.700 -0.100 0.000 1.040 12 T CA -0.140 61.915 62.100 -0.074 0.000 1.133 12 T CB 0.093 68.931 68.868 -0.049 0.000 0.895 12 T HN 0.186 nan 8.240 nan 0.000 0.465 13 R N -0.227 120.193 120.500 -0.132 0.000 2.254 13 R HA 0.304 4.644 4.340 0.000 0.000 0.193 13 R C 1.761 177.943 176.300 -0.197 0.000 0.929 13 R CA 0.782 56.801 56.100 -0.135 0.000 1.038 13 R CB 0.082 30.324 30.300 -0.097 0.000 1.009 13 R HN 0.475 nan 8.270 nan 0.000 0.512 14 C N -0.771 118.304 119.300 -0.376 0.000 2.735 14 C HA 0.207 4.668 4.460 0.000 0.000 0.444 14 C C 2.100 176.796 174.990 -0.491 0.000 1.331 14 C CA -0.537 58.193 59.018 -0.480 0.000 2.225 14 C CB -0.724 26.510 27.740 -0.842 0.000 2.917 14 C HN 0.242 nan 8.230 nan 0.000 0.567 15 L N 2.799 123.655 121.223 -0.612 0.000 2.137 15 L HA -0.227 4.113 4.340 0.000 0.000 0.213 15 L C 2.892 179.697 176.870 -0.109 0.000 1.085 15 L CA 2.179 56.860 54.840 -0.266 0.000 0.760 15 L CB -0.672 41.332 42.059 -0.091 0.000 0.893 15 L HN 0.508 nan 8.230 nan 0.000 0.434 16 Q N -1.991 117.738 119.800 -0.119 0.000 2.368 16 Q HA -0.185 4.156 4.340 0.000 0.000 0.210 16 Q C 1.607 177.550 176.000 -0.095 0.000 0.982 16 Q CA 1.898 57.652 55.803 -0.082 0.000 0.884 16 Q CB -0.797 27.895 28.738 -0.076 0.000 0.933 16 Q HN 0.627 nan 8.270 nan 0.000 0.460 17 C N -0.936 118.279 119.300 -0.141 0.000 4.100 17 C HA 0.349 4.809 4.460 0.000 0.000 0.393 17 C C 0.338 175.086 174.990 -0.403 0.000 1.619 17 C CA -0.535 58.332 59.018 -0.253 0.000 1.976 17 C CB 0.072 27.626 27.740 -0.309 0.000 2.992 17 C HN 0.453 nan 8.230 nan 0.000 0.694 18 H N 1.239 120.271 119.070 -0.064 0.000 2.572 18 H HA 0.512 5.068 4.556 0.000 0.000 0.359 18 H C -0.466 174.957 175.328 0.158 0.000 1.134 18 H CA 0.403 56.467 56.048 0.026 0.000 1.187 18 H CB 2.061 31.858 29.762 0.058 0.000 1.597 18 H HN 0.259 nan 8.280 nan 0.000 0.524 19 T N -0.913 113.821 114.554 0.301 0.000 2.885 19 T HA 0.385 4.735 4.350 0.000 0.000 0.285 19 T C 1.116 175.953 174.700 0.228 0.000 1.019 19 T CA -0.754 61.491 62.100 0.241 0.000 1.010 19 T CB 1.583 70.512 68.868 0.102 0.000 1.022 19 T HN 0.353 nan 8.240 nan 0.000 0.466 20 V N -1.944 118.057 119.914 0.145 0.000 3.570 20 V HA 0.235 4.355 4.120 0.000 0.000 0.257 20 V C 1.023 177.168 176.094 0.085 0.000 1.272 20 V CA -0.169 62.150 62.300 0.031 0.000 1.079 20 V CB -0.576 31.103 31.823 -0.239 0.000 0.829 20 V HN 0.974 nan 8.190 nan 0.000 0.454 21 E N 2.309 122.525 120.200 0.028 0.000 2.409 21 E HA 0.065 4.415 4.350 0.000 0.000 0.257 21 E C -0.193 176.278 176.600 -0.216 0.000 1.150 21 E CA -0.512 55.852 56.400 -0.060 0.000 0.942 21 E CB 0.993 30.663 29.700 -0.049 0.000 0.979 21 E HN 0.352 nan 8.360 nan 0.000 0.447 22 K N 0.333 120.457 120.400 -0.460 0.000 2.412 22 K HA 0.208 4.528 4.320 0.000 0.000 0.281 22 K C 0.866 177.327 176.600 -0.232 0.000 1.027 22 K CA 1.178 57.140 56.287 -0.541 0.000 0.989 22 K CB -0.145 32.034 32.500 -0.535 0.000 0.935 22 K HN 0.760 nan 8.250 nan 0.000 0.475 23 G N 2.504 111.206 108.800 -0.163 0.000 2.189 23 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 23 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 23 G C 0.545 175.378 174.900 -0.112 0.000 0.975 23 G CA 0.139 45.177 45.100 -0.103 0.000 0.644 23 G HN 1.036 nan 8.290 nan 0.000 0.537 24 G N 1.146 109.879 108.800 -0.112 0.000 2.368 24 G HA2 0.401 4.361 3.960 0.000 0.000 0.233 24 G HA3 0.401 4.361 3.960 0.000 0.000 0.233 24 G C -1.140 173.659 174.900 -0.168 0.000 1.267 24 G CA 0.334 45.375 45.100 -0.098 0.000 0.873 24 G HN 0.434 nan 8.290 nan 0.000 0.539 25 P HA 0.097 nan 4.420 nan 0.000 0.275 25 P C -0.420 176.790 177.300 -0.151 0.000 1.227 25 P CA -0.207 62.792 63.100 -0.169 0.000 0.781 25 P CB 0.758 32.419 31.700 -0.066 0.000 0.906 26 H N 2.763 121.832 119.070 -0.003 0.000 2.683 26 H HA 0.182 4.738 4.556 0.000 0.000 0.339 26 H C 1.064 176.367 175.328 -0.041 0.000 1.081 26 H CA 0.214 56.227 56.048 -0.058 0.000 1.432 26 H CB 1.090 30.858 29.762 0.011 0.000 1.462 26 H HN 0.411 nan 8.280 nan 0.000 0.557 27 K N 1.708 122.113 120.400 0.009 0.000 4.447 27 K HA 0.163 4.483 4.320 0.000 0.000 0.186 27 K C 1.588 178.182 176.600 -0.009 0.000 1.136 27 K CA -0.306 55.972 56.287 -0.014 0.000 1.893 27 K CB -0.134 32.329 32.500 -0.061 0.000 2.651 27 K HN 0.135 nan 8.250 nan 0.000 0.552 28 V N 1.139 121.002 119.914 -0.086 0.000 2.878 28 V HA 0.047 4.167 4.120 0.000 0.000 0.250 28 V C 1.107 177.142 176.094 -0.099 0.000 1.075 28 V CA 1.057 63.329 62.300 -0.046 0.000 1.096 28 V CB 0.196 31.975 31.823 -0.072 0.000 0.724 28 V HN 0.591 nan 8.190 nan 0.000 0.467 29 G N -0.009 108.558 108.800 -0.389 0.000 2.600 29 G HA2 0.640 4.600 3.960 0.000 0.000 0.303 29 G HA3 0.640 4.600 3.960 0.000 0.000 0.303 29 G C -3.120 171.258 174.900 -0.869 0.000 1.253 29 G CA -1.491 43.188 45.100 -0.702 0.000 0.974 29 G HN 0.035 nan 8.290 nan 0.000 0.483 30 P HA 0.088 nan 4.420 nan 0.000 0.274 30 P C -0.347 177.003 177.300 0.083 0.000 1.246 30 P CA -0.711 62.051 63.100 -0.565 0.000 0.795 30 P CB 0.746 32.111 31.700 -0.558 0.000 1.006 31 N N 1.631 120.506 118.700 0.292 0.000 2.475 31 N HA 0.029 4.769 4.740 0.000 0.000 0.267 31 N C 0.570 176.174 175.510 0.156 0.000 1.169 31 N CA -0.150 53.003 53.050 0.172 0.000 0.947 31 N CB 0.231 38.739 38.487 0.036 0.000 1.061 31 N HN 0.334 nan 8.380 nan 0.000 0.466 32 L N 2.564 123.862 121.223 0.125 0.000 2.645 32 L HA 0.033 4.373 4.340 0.000 0.000 0.235 32 L C 0.553 177.412 176.870 -0.019 0.000 1.150 32 L CA -0.090 54.752 54.840 0.004 0.000 0.911 32 L CB -0.850 41.165 42.059 -0.073 0.000 1.077 32 L HN 0.575 nan 8.230 nan 0.000 0.438 33 H N 0.335 119.388 119.070 -0.029 0.000 2.848 33 H HA 0.299 4.855 4.556 0.000 0.000 0.317 33 H C 1.103 176.424 175.328 -0.011 0.000 1.046 33 H CA 0.655 56.682 56.048 -0.034 0.000 1.470 33 H CB 0.769 30.517 29.762 -0.023 0.000 1.483 33 H HN 0.240 nan 8.280 nan 0.000 0.548 34 G N 4.489 113.113 108.800 -0.294 0.000 2.198 34 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 34 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 34 G C 0.941 175.807 174.900 -0.057 0.000 1.042 34 G CA 0.560 45.588 45.100 -0.120 0.000 0.791 34 G HN 0.652 nan 8.290 nan 0.000 0.502 35 I N -0.760 119.717 120.570 -0.156 0.000 2.406 35 I HA 0.328 4.498 4.170 0.000 0.000 0.249 35 I C 0.957 176.941 176.117 -0.222 0.000 1.122 35 I CA 0.122 61.276 61.300 -0.243 0.000 1.431 35 I CB -0.070 37.624 38.000 -0.510 0.000 1.087 35 I HN 0.156 nan 8.210 nan 0.000 0.424 36 F N 1.405 121.327 119.950 -0.047 0.000 2.444 36 F HA 0.484 5.011 4.527 0.000 0.000 0.360 36 F C 1.432 177.224 175.800 -0.014 0.000 1.106 36 F CA 0.250 58.238 58.000 -0.019 0.000 1.170 36 F CB 0.486 39.442 39.000 -0.075 0.000 1.113 36 F HN 0.183 nan 8.300 nan 0.000 0.521 37 G N 2.491 111.397 108.800 0.177 0.000 2.201 37 G HA2 -0.225 3.735 3.960 0.000 0.000 0.212 37 G HA3 -0.225 3.735 3.960 0.000 0.000 0.212 37 G C 0.280 175.195 174.900 0.026 0.000 0.994 37 G CA -0.501 44.644 45.100 0.074 0.000 0.644 37 G HN 0.608 nan 8.290 nan 0.000 0.508 38 R N 0.096 120.626 120.500 0.050 0.000 2.668 38 R HA 0.643 4.984 4.340 0.000 0.000 0.279 38 R C -0.072 176.231 176.300 0.004 0.000 0.976 38 R CA -0.676 55.461 56.100 0.062 0.000 0.978 38 R CB 0.674 31.037 30.300 0.105 0.000 1.133 38 R HN 0.370 nan 8.270 nan 0.000 0.484 39 H N -0.412 118.647 119.070 -0.019 0.000 2.546 39 H HA 0.111 4.667 4.556 0.000 0.000 0.365 39 H C -0.095 175.156 175.328 -0.128 0.000 1.220 39 H CA 0.372 56.332 56.048 -0.147 0.000 1.386 39 H CB 1.121 30.795 29.762 -0.146 0.000 1.510 39 H HN 0.570 nan 8.280 nan 0.000 0.591 40 S N 0.824 116.411 115.700 -0.188 0.000 2.488 40 S HA 0.354 4.824 4.470 0.000 0.000 0.278 40 S C 1.087 175.585 174.600 -0.171 0.000 1.259 40 S CA -0.118 58.043 58.200 -0.065 0.000 1.061 40 S CB 0.311 63.354 63.200 -0.262 0.000 0.910 40 S HN 1.121 nan 8.310 nan 0.000 0.491 41 G N 2.455 111.024 108.800 -0.385 0.000 2.140 41 G HA2 -0.166 3.794 3.960 0.000 0.000 0.211 41 G HA3 -0.166 3.794 3.960 0.000 0.000 0.211 41 G C 0.385 174.894 174.900 -0.651 0.000 1.013 41 G CA 0.035 44.508 45.100 -1.046 0.000 0.705 41 G HN 0.618 nan 8.290 nan 0.000 0.508 42 Q N -0.902 118.740 119.800 -0.263 0.000 2.280 42 Q HA 0.469 4.809 4.340 0.000 0.000 0.228 42 Q C 1.409 177.495 176.000 0.144 0.000 0.857 42 Q CA 0.699 56.491 55.803 -0.018 0.000 0.939 42 Q CB 0.790 29.548 28.738 0.035 0.000 1.114 42 Q HN 1.135 nan 8.270 nan 0.000 0.514 43 A N 2.557 125.555 122.820 0.297 0.000 2.492 43 A HA 0.180 4.500 4.320 0.000 0.000 0.254 43 A C 0.281 178.068 177.584 0.338 0.000 1.091 43 A CA -0.225 52.015 52.037 0.339 0.000 0.768 43 A CB -0.186 19.047 19.000 0.388 0.000 1.028 43 A HN 0.272 nan 8.150 nan 0.000 0.498 44 E N 2.032 122.395 120.200 0.273 0.000 2.373 44 E HA 0.449 4.799 4.350 0.000 0.000 0.267 44 E C 0.841 177.619 176.600 0.296 0.000 1.032 44 E CA -0.110 56.432 56.400 0.236 0.000 0.889 44 E CB 0.477 30.280 29.700 0.172 0.000 0.984 44 E HN 1.678 nan 8.360 nan 0.000 0.425 45 G N 1.703 110.622 108.800 0.199 0.000 2.143 45 G HA2 -0.328 3.632 3.960 0.000 0.000 0.249 45 G HA3 -0.328 3.632 3.960 0.000 0.000 0.249 45 G C -0.667 174.280 174.900 0.077 0.000 0.981 45 G CA 0.563 45.771 45.100 0.180 0.000 0.665 45 G HN 0.625 nan 8.290 nan 0.000 0.528 46 Y N 0.802 120.980 120.300 -0.203 0.000 2.409 46 Y HA 0.678 5.228 4.550 0.000 0.000 0.343 46 Y C 0.073 175.856 175.900 -0.196 0.000 0.973 46 Y CA -0.855 56.999 58.100 -0.409 0.000 1.064 46 Y CB 2.174 40.085 38.460 -0.915 0.000 1.207 46 Y HN 0.234 nan 8.280 nan 0.000 0.452 47 S N 5.992 121.078 115.700 -1.022 0.000 2.399 47 S HA 0.404 4.874 4.470 0.000 0.000 0.301 47 S C -1.230 172.936 174.600 -0.725 0.000 1.093 47 S CA -0.194 57.627 58.200 -0.632 0.000 1.077 47 S CB -0.576 62.355 63.200 -0.448 0.000 0.980 47 S HN 0.555 nan 8.310 nan 0.000 0.494 48 Y N 2.261 122.417 120.300 -0.240 0.000 2.432 48 Y HA 0.378 4.928 4.550 0.000 0.000 0.322 48 Y C 1.487 177.373 175.900 -0.023 0.000 1.246 48 Y CA -0.683 57.406 58.100 -0.018 0.000 1.268 48 Y CB 0.912 39.431 38.460 0.100 0.000 1.276 48 Y HN 0.622 nan 8.280 nan 0.000 0.499 49 T N -2.414 112.272 114.554 0.220 0.000 2.868 49 T HA 0.060 4.410 4.350 0.000 0.000 0.292 49 T C 0.570 175.333 174.700 0.106 0.000 1.028 49 T CA -0.682 61.491 62.100 0.121 0.000 1.059 49 T CB 0.703 69.639 68.868 0.113 0.000 0.991 49 T HN 0.546 nan 8.240 nan 0.000 0.531 50 D N 1.066 121.500 120.400 0.056 0.000 2.182 50 D HA -0.078 4.562 4.640 0.000 0.000 0.201 50 D C 2.264 178.578 176.300 0.023 0.000 0.986 50 D CA 1.503 55.520 54.000 0.028 0.000 0.847 50 D CB -0.637 40.170 40.800 0.013 0.000 0.942 50 D HN 0.759 nan 8.370 nan 0.000 0.467 51 A N 0.825 123.671 122.820 0.043 0.000 1.969 51 A HA -0.185 4.135 4.320 0.000 0.000 0.218 51 A C 2.066 179.675 177.584 0.041 0.000 1.169 51 A CA 1.216 53.276 52.037 0.038 0.000 0.635 51 A CB -0.402 18.633 19.000 0.059 0.000 0.810 51 A HN 0.143 nan 8.150 nan 0.000 0.445 52 N N -0.035 118.719 118.700 0.091 0.000 2.250 52 N HA -0.013 4.727 4.740 0.000 0.000 0.181 52 N C 1.670 177.157 175.510 -0.038 0.000 1.017 52 N CA 1.193 54.303 53.050 0.100 0.000 0.866 52 N CB -0.115 38.538 38.487 0.276 0.000 0.985 52 N HN 0.532 nan 8.380 nan 0.000 0.429 53 I N 0.976 121.504 120.570 -0.070 0.000 2.286 53 I HA -0.153 4.017 4.170 0.000 0.000 0.245 53 I C 2.191 178.242 176.117 -0.111 0.000 1.104 53 I CA 0.799 62.016 61.300 -0.138 0.000 1.397 53 I CB -0.119 37.815 38.000 -0.110 0.000 1.072 53 I HN -0.029 nan 8.210 nan 0.000 0.417 54 K N 0.747 121.101 120.400 -0.076 0.000 2.283 54 K HA -0.134 4.186 4.320 0.000 0.000 0.202 54 K C 2.063 178.601 176.600 -0.102 0.000 1.048 54 K CA 0.668 56.908 56.287 -0.078 0.000 0.948 54 K CB -0.016 32.452 32.500 -0.054 0.000 0.742 54 K HN 0.171 nan 8.250 nan 0.000 0.458 55 K N 1.152 121.480 120.400 -0.121 0.000 2.217 55 K HA -0.085 4.235 4.320 0.000 0.000 0.202 55 K C 0.366 176.845 176.600 -0.201 0.000 1.051 55 K CA 0.163 56.344 56.287 -0.177 0.000 0.952 55 K CB -0.212 32.160 32.500 -0.215 0.000 0.736 55 K HN 0.201 nan 8.250 nan 0.000 0.453 56 N N 1.572 120.165 118.700 -0.178 0.000 2.725 56 N HA -0.179 4.561 4.740 0.000 0.000 0.280 56 N C -0.825 174.636 175.510 -0.081 0.000 1.017 56 N CA 0.558 53.530 53.050 -0.131 0.000 0.813 56 N CB -0.604 37.803 38.487 -0.133 0.000 0.931 56 N HN -0.012 nan 8.380 nan 0.000 0.570 57 V N -0.290 119.446 119.914 -0.296 0.000 2.581 57 V HA 0.529 4.649 4.120 0.000 0.000 0.303 57 V C 0.508 176.217 176.094 -0.641 0.000 1.041 57 V CA -1.190 60.866 62.300 -0.408 0.000 0.907 57 V CB 2.015 33.528 31.823 -0.515 0.000 0.994 57 V HN 0.208 nan 8.190 nan 0.000 0.442 58 L N 5.023 125.901 121.223 -0.575 0.000 2.385 58 L HA 0.406 4.746 4.340 0.000 0.000 0.281 58 L C -0.281 176.390 176.870 -0.332 0.000 1.106 58 L CA 0.122 54.578 54.840 -0.641 0.000 0.856 58 L CB 0.060 41.822 42.059 -0.496 0.000 1.186 58 L HN 0.798 nan 8.230 nan 0.000 0.453 59 W N 5.681 126.876 121.300 -0.175 0.000 2.724 59 W HA 0.187 4.847 4.660 -0.000 0.000 0.347 59 W C 0.051 176.610 176.519 0.066 0.000 1.338 59 W CA -0.721 56.558 57.345 -0.109 0.000 1.450 59 W CB 0.030 29.338 29.460 -0.252 0.000 1.534 59 W HN 0.604 nan 8.180 nan 0.000 0.508 60 D N 0.100 120.714 120.400 0.357 0.000 2.423 60 D HA 0.125 4.765 4.640 0.000 0.000 0.235 60 D C 1.155 177.618 176.300 0.273 0.000 1.011 60 D CA -0.755 53.420 54.000 0.293 0.000 0.963 60 D CB 0.771 41.634 40.800 0.105 0.000 1.349 60 D HN 0.495 nan 8.370 nan 0.000 0.508 61 E N 0.866 121.064 120.200 -0.003 0.000 2.233 61 E HA -0.318 4.032 4.350 0.000 0.000 0.199 61 E C 0.494 176.913 176.600 -0.302 0.000 1.004 61 E CA 1.105 57.304 56.400 -0.333 0.000 0.819 61 E CB -0.402 28.817 29.700 -0.802 0.000 0.738 61 E HN 0.434 nan 8.360 nan 0.000 0.478 62 N N 1.741 120.397 118.700 -0.074 0.000 2.278 62 N HA -0.092 4.648 4.740 0.000 0.000 0.181 62 N C 1.566 177.094 175.510 0.029 0.000 1.023 62 N CA 1.424 54.478 53.050 0.006 0.000 0.862 62 N CB -0.362 38.162 38.487 0.062 0.000 1.003 62 N HN 0.369 nan 8.380 nan 0.000 0.431 63 N N 0.915 119.659 118.700 0.072 0.000 2.494 63 N HA -0.062 4.678 4.740 0.000 0.000 0.182 63 N C 1.470 177.036 175.510 0.093 0.000 1.076 63 N CA 0.457 53.540 53.050 0.055 0.000 0.908 63 N CB -0.313 38.246 38.487 0.120 0.000 0.967 63 N HN 0.118 nan 8.380 nan 0.000 0.449 64 M N -0.253 119.465 119.600 0.197 0.000 2.388 64 M HA 0.198 4.678 4.480 0.000 0.000 0.265 64 M C 1.979 178.313 176.300 0.058 0.000 1.088 64 M CA 0.736 56.137 55.300 0.169 0.000 1.134 64 M CB -0.384 32.300 32.600 0.140 0.000 1.384 64 M HN 0.154 nan 8.290 nan 0.000 0.447 65 S N 0.104 115.804 115.700 0.000 0.000 2.371 65 S HA -0.124 4.346 4.470 0.000 0.000 0.224 65 S C 1.676 176.260 174.600 -0.028 0.000 1.029 65 S CA 1.627 59.823 58.200 -0.007 0.000 0.978 65 S CB -0.235 62.975 63.200 0.017 0.000 0.833 65 S HN 0.673 nan 8.310 nan 0.000 0.466 66 E N -0.556 119.590 120.200 -0.091 0.000 2.150 66 E HA -0.152 4.198 4.350 0.000 0.000 0.193 66 E C 1.780 178.264 176.600 -0.193 0.000 0.985 66 E CA 1.289 57.596 56.400 -0.155 0.000 0.814 66 E CB -0.290 29.253 29.700 -0.262 0.000 0.752 66 E HN 0.689 nan 8.360 nan 0.000 0.466 67 Y N 1.419 121.467 120.300 -0.419 0.000 2.114 67 Y HA -0.143 4.407 4.550 -0.000 0.000 0.284 67 Y C 1.755 177.618 175.900 -0.061 0.000 1.143 67 Y CA 1.360 59.329 58.100 -0.220 0.000 1.135 67 Y CB -0.178 38.250 38.460 -0.054 0.000 0.980 67 Y HN -0.064 nan 8.280 nan 0.000 0.499 68 L N -0.449 120.688 121.223 -0.144 0.000 2.622 68 L HA -0.114 4.226 4.340 0.000 0.000 0.233 68 L C 1.850 178.642 176.870 -0.129 0.000 1.156 68 L CA 1.089 55.808 54.840 -0.203 0.000 0.866 68 L CB -0.647 41.356 42.059 -0.094 0.000 0.980 68 L HN 0.251 nan 8.230 nan 0.000 0.448 69 T N -1.107 113.396 114.554 -0.085 0.000 2.937 69 T HA -0.016 4.334 4.350 0.000 0.000 0.260 69 T C 0.916 175.591 174.700 -0.041 0.000 1.051 69 T CA 0.805 62.880 62.100 -0.041 0.000 1.141 69 T CB 0.026 68.887 68.868 -0.011 0.000 0.879 69 T HN 0.125 nan 8.240 nan 0.000 0.459 70 N N 0.150 118.823 118.700 -0.046 0.000 3.112 70 N HA 0.185 4.925 4.740 0.000 0.000 0.231 70 N C -2.826 172.682 175.510 -0.004 0.000 1.385 70 N CA -1.000 52.039 53.050 -0.019 0.000 0.790 70 N CB 1.711 40.216 38.487 0.030 0.000 1.563 70 N HN -0.129 nan 8.380 nan 0.000 0.613 71 P HA -0.067 nan 4.420 nan 0.000 0.218 71 P C 0.688 178.068 177.300 0.134 0.000 1.148 71 P CA 1.327 64.344 63.100 -0.138 0.000 0.822 71 P CB 0.460 31.968 31.700 -0.320 0.000 0.784 72 K N -1.194 119.261 120.400 0.091 0.000 2.426 72 K HA 0.014 4.334 4.320 0.000 0.000 0.193 72 K C 1.840 178.510 176.600 0.118 0.000 1.028 72 K CA 0.466 56.819 56.287 0.110 0.000 1.047 72 K CB 0.088 32.629 32.500 0.068 0.000 0.821 72 K HN 0.002 nan 8.250 nan 0.000 0.513 73 K N -0.424 120.060 120.400 0.141 0.000 2.202 73 K HA -0.024 4.296 4.320 0.000 0.000 0.201 73 K C 1.675 178.397 176.600 0.203 0.000 1.051 73 K CA 0.501 56.871 56.287 0.139 0.000 0.977 73 K CB 0.040 32.613 32.500 0.123 0.000 0.792 73 K HN -0.010 nan 8.250 nan 0.000 0.469 74 Y N 0.618 120.999 120.300 0.135 0.000 2.153 74 Y HA 0.187 4.737 4.550 0.000 0.000 0.289 74 Y C 0.117 176.121 175.900 0.174 0.000 1.127 74 Y CA 1.061 59.270 58.100 0.182 0.000 1.131 74 Y CB 0.468 39.118 38.460 0.316 0.000 0.995 74 Y HN -0.143 nan 8.280 nan 0.000 0.505 75 I N 2.480 123.202 120.570 0.253 0.000 2.460 75 I HA 0.279 4.449 4.170 0.000 0.000 0.277 75 I C -2.618 173.581 176.117 0.136 0.000 1.057 75 I CA -2.075 59.305 61.300 0.134 0.000 1.179 75 I CB 1.337 39.489 38.000 0.253 0.000 1.329 75 I HN -0.034 nan 8.210 nan 0.000 0.478 76 P HA 0.234 nan 4.420 nan 0.000 0.276 76 P C 0.834 178.173 177.300 0.065 0.000 1.235 76 P CA 0.336 63.477 63.100 0.068 0.000 0.772 76 P CB 1.057 32.781 31.700 0.041 0.000 0.871 77 G N 1.232 110.075 108.800 0.071 0.000 2.179 77 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 77 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 77 G C 0.419 175.375 174.900 0.092 0.000 0.990 77 G CA 0.029 45.169 45.100 0.067 0.000 0.646 77 G HN 0.733 nan 8.290 nan 0.000 0.517 78 T N 0.692 115.322 114.554 0.127 0.000 2.919 78 T HA 0.455 4.805 4.350 0.000 0.000 0.302 78 T C 1.664 176.444 174.700 0.134 0.000 1.031 78 T CA 0.739 62.941 62.100 0.169 0.000 1.127 78 T CB 0.516 69.537 68.868 0.255 0.000 0.952 78 T HN 0.536 nan 8.240 nan 0.000 0.540 79 K N 4.008 124.490 120.400 0.136 0.000 2.458 79 K HA 0.172 4.492 4.320 0.000 0.000 0.194 79 K C 0.823 177.481 176.600 0.096 0.000 1.024 79 K CA -0.120 56.226 56.287 0.098 0.000 1.108 79 K CB -0.145 32.403 32.500 0.081 0.000 0.846 79 K HN 0.535 nan 8.250 nan 0.000 0.518 80 M N 2.484 122.161 119.600 0.128 0.000 2.538 80 M HA 0.133 4.613 4.480 0.000 0.000 0.327 80 M C -0.487 175.844 176.300 0.052 0.000 1.545 80 M CA -0.020 55.345 55.300 0.107 0.000 1.380 80 M CB 0.424 33.123 32.600 0.166 0.000 1.657 80 M HN 0.256 nan 8.290 nan 0.000 0.459 81 A N 4.553 127.391 122.820 0.029 0.000 2.906 81 A HA 0.461 4.781 4.320 0.000 0.000 0.289 81 A C -0.249 177.329 177.584 -0.011 0.000 1.675 81 A CA -0.145 51.897 52.037 0.009 0.000 1.372 81 A CB -0.234 18.768 19.000 0.004 0.000 1.091 81 A HN 0.720 nan 8.150 nan 0.000 0.579 82 S N 0.353 116.039 115.700 -0.024 0.000 2.536 82 S HA 0.576 5.046 4.470 0.000 0.000 0.287 82 S C 1.277 175.848 174.600 -0.049 0.000 1.101 82 S CA -0.005 58.166 58.200 -0.048 0.000 0.950 82 S CB 1.843 64.992 63.200 -0.084 0.000 1.056 82 S HN 0.792 nan 8.310 nan 0.000 0.481 83 G N 1.019 109.791 108.800 -0.045 0.000 2.453 83 G HA2 0.470 4.430 3.960 0.000 0.000 0.215 83 G HA3 0.470 4.430 3.960 0.000 0.000 0.215 83 G C 0.702 175.575 174.900 -0.045 0.000 1.147 83 G CA 0.345 45.424 45.100 -0.036 0.000 0.802 83 G HN 1.411 nan 8.290 nan 0.000 0.535 84 G N -1.025 107.737 108.800 -0.063 0.000 2.674 84 G HA2 -0.026 3.934 3.960 0.000 0.000 0.686 84 G HA3 -0.026 3.934 3.960 0.000 0.000 0.686 84 G C -0.650 174.221 174.900 -0.049 0.000 1.195 84 G CA -0.790 44.267 45.100 -0.071 0.000 0.776 84 G HN 0.524 nan 8.290 nan 0.000 0.654 85 L N 2.205 123.400 121.223 -0.048 0.000 2.268 85 L HA 0.349 4.689 4.340 0.000 0.000 0.289 85 L C 1.416 178.279 176.870 -0.012 0.000 1.064 85 L CA -0.846 53.980 54.840 -0.024 0.000 0.824 85 L CB 1.039 43.089 42.059 -0.015 0.000 1.202 85 L HN 0.473 nan 8.230 nan 0.000 0.433 86 K N 2.011 122.408 120.400 -0.006 0.000 2.426 86 K HA 0.122 4.442 4.320 0.000 0.000 0.193 86 K C 0.129 176.735 176.600 0.009 0.000 1.028 86 K CA 0.466 56.754 56.287 0.001 0.000 1.047 86 K CB 0.134 32.634 32.500 -0.000 0.000 0.821 86 K HN 0.468 nan 8.250 nan 0.000 0.513 87 K N 1.009 121.417 120.400 0.012 0.000 2.182 87 K HA 0.153 4.473 4.320 0.000 0.000 0.262 87 K C 0.814 177.432 176.600 0.030 0.000 0.957 87 K CA -0.292 56.006 56.287 0.018 0.000 0.842 87 K CB 2.025 34.534 32.500 0.015 0.000 1.099 87 K HN -0.092 nan 8.250 nan 0.000 0.438 88 E N 2.524 122.744 120.200 0.034 0.000 2.085 88 E HA -0.233 4.117 4.350 0.000 0.000 0.194 88 E C 1.027 177.663 176.600 0.060 0.000 0.994 88 E CA 1.706 58.137 56.400 0.051 0.000 0.801 88 E CB 0.281 30.006 29.700 0.043 0.000 0.743 88 E HN 0.409 nan 8.360 nan 0.000 0.453 89 K N 0.437 120.861 120.400 0.041 0.000 2.032 89 K HA -0.169 4.151 4.320 0.000 0.000 0.209 89 K C 1.883 178.516 176.600 0.055 0.000 1.048 89 K CA 1.785 58.096 56.287 0.039 0.000 0.927 89 K CB 0.009 32.522 32.500 0.023 0.000 0.712 89 K HN 0.096 nan 8.250 nan 0.000 0.441 90 D N -0.035 120.394 120.400 0.047 0.000 2.149 90 D HA -0.141 4.499 4.640 0.000 0.000 0.198 90 D C 1.981 178.326 176.300 0.073 0.000 0.990 90 D CA 1.103 55.132 54.000 0.049 0.000 0.839 90 D CB 0.025 40.843 40.800 0.030 0.000 0.948 90 D HN 0.198 nan 8.370 nan 0.000 0.460 91 R N 0.424 120.973 120.500 0.082 0.000 2.062 91 R HA -0.047 4.293 4.340 0.000 0.000 0.231 91 R C 2.008 178.412 176.300 0.173 0.000 1.136 91 R CA 0.811 56.973 56.100 0.103 0.000 0.948 91 R CB -0.317 30.039 30.300 0.093 0.000 0.845 91 R HN 0.142 nan 8.270 nan 0.000 0.430 92 N N 1.057 119.889 118.700 0.220 0.000 2.104 92 N HA -0.157 4.583 4.740 0.000 0.000 0.190 92 N C 1.277 176.944 175.510 0.262 0.000 1.024 92 N CA 1.433 54.681 53.050 0.331 0.000 0.853 92 N CB -0.432 38.147 38.487 0.152 0.000 1.008 92 N HN 0.214 nan 8.380 nan 0.000 0.424 93 D N 0.213 120.708 120.400 0.158 0.000 2.144 93 D HA -0.085 4.555 4.640 0.000 0.000 0.200 93 D C 2.021 178.422 176.300 0.170 0.000 0.978 93 D CA 0.370 54.449 54.000 0.133 0.000 0.833 93 D CB -0.183 40.667 40.800 0.083 0.000 0.961 93 D HN 0.155 nan 8.370 nan 0.000 0.470 94 L N 0.752 122.079 121.223 0.173 0.000 2.131 94 L HA -0.063 4.277 4.340 0.000 0.000 0.206 94 L C 1.923 178.932 176.870 0.231 0.000 1.087 94 L CA 1.009 55.979 54.840 0.217 0.000 0.767 94 L CB -0.241 41.924 42.059 0.178 0.000 0.917 94 L HN -0.119 nan 8.230 nan 0.000 0.441 95 I N -0.549 120.127 120.570 0.176 0.000 2.315 95 I HA -0.213 3.958 4.170 0.000 0.000 0.248 95 I C 2.309 178.475 176.117 0.081 0.000 1.117 95 I CA 1.408 62.767 61.300 0.099 0.000 1.404 95 I CB -2.060 35.852 38.000 -0.147 0.000 1.071 95 I HN 0.249 nan 8.210 nan 0.000 0.419 96 T N 0.246 114.911 114.554 0.186 0.000 2.833 96 T HA -0.233 4.117 4.350 0.000 0.000 0.269 96 T C 1.851 176.615 174.700 0.107 0.000 1.054 96 T CA 1.432 63.625 62.100 0.155 0.000 1.135 96 T CB -0.468 68.502 68.868 0.170 0.000 0.869 96 T HN 0.412 nan 8.240 nan 0.000 0.466 97 Y N 0.997 121.318 120.300 0.035 0.000 2.243 97 Y HA 0.135 4.685 4.550 -0.000 0.000 0.293 97 Y C 2.067 177.945 175.900 -0.037 0.000 1.124 97 Y CA 0.772 58.869 58.100 -0.004 0.000 1.159 97 Y CB -0.217 38.245 38.460 0.005 0.000 1.008 97 Y HN 0.032 nan 8.280 nan 0.000 0.527 98 L N 0.464 121.622 121.223 -0.109 0.000 2.131 98 L HA -0.211 4.129 4.340 0.000 0.000 0.210 98 L C 2.202 179.067 176.870 -0.009 0.000 1.092 98 L CA 1.376 56.145 54.840 -0.118 0.000 0.759 98 L CB -0.493 41.665 42.059 0.165 0.000 0.903 98 L HN 0.283 nan 8.230 nan 0.000 0.435 99 K N 0.037 120.382 120.400 -0.093 0.000 2.057 99 K HA -0.131 4.189 4.320 0.000 0.000 0.206 99 K C 2.023 178.520 176.600 -0.172 0.000 1.050 99 K CA 1.013 57.159 56.287 -0.235 0.000 0.935 99 K CB -0.059 32.257 32.500 -0.307 0.000 0.715 99 K HN 0.257 nan 8.250 nan 0.000 0.439 100 K N 0.315 120.599 120.400 -0.194 0.000 2.044 100 K HA 0.031 4.351 4.320 0.000 0.000 0.204 100 K C 2.125 178.576 176.600 -0.247 0.000 1.049 100 K CA 1.028 57.204 56.287 -0.185 0.000 0.945 100 K CB -0.155 32.259 32.500 -0.144 0.000 0.724 100 K HN 0.069 nan 8.250 nan 0.000 0.440 101 A N 0.543 123.089 122.820 -0.456 0.000 2.014 101 A HA -0.090 4.230 4.320 0.000 0.000 0.218 101 A C 1.777 179.198 177.584 -0.271 0.000 1.163 101 A CA 0.910 52.663 52.037 -0.473 0.000 0.652 101 A CB -0.315 18.093 19.000 -0.988 0.000 0.808 101 A HN 0.356 nan 8.150 nan 0.000 0.449 102 C N 1.047 120.173 119.300 -0.290 0.000 2.404 102 C HA 0.322 4.782 4.460 0.000 0.000 0.325 102 C C 0.795 175.481 174.990 -0.506 0.000 1.363 102 C CA -1.086 57.700 59.018 -0.387 0.000 1.775 102 C CB -2.026 25.568 27.740 -0.243 0.000 2.254 102 C HN 0.534 nan 8.230 nan 0.000 0.568 103 E N 0.000 119.987 120.200 -0.354 0.000 2.725 103 E HA 0.000 4.350 4.350 0.000 0.000 0.291 103 E CA 0.000 56.278 56.400 -0.204 0.000 0.976 103 E CB 0.000 29.655 29.700 -0.074 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440