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 3l0r_1_B DATA FIRST_RESID 3 DATA SEQUENCE IPGGWTRQDP TEARFLELAH FATSSQTEGR EFYDTVVTVK EVETQVVAGM DATA SEQUENCE NYKLTIEISP SVcKIGEVQY SAEQcVPKDA QQKSTcVAVI YHVPWQNQKS DATA SEQUENCE VTSYRcEH 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.098 176.117 -0.032 0.000 1.063 3 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 3 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 4 P HA 0.343 nan 4.420 nan 0.000 0.272 4 P C 0.706 177.965 177.300 -0.069 0.000 1.230 4 P CA -0.289 62.787 63.100 -0.040 0.000 0.788 4 P CB 1.099 32.782 31.700 -0.030 0.000 0.949 5 G N -0.290 108.464 108.800 -0.077 0.000 2.887 5 G HA2 0.273 4.242 3.960 0.014 0.000 0.211 5 G HA3 0.273 4.242 3.960 0.014 0.000 0.211 5 G C 0.681 175.463 174.900 -0.196 0.000 1.152 5 G CA 0.357 45.386 45.100 -0.119 0.000 0.769 5 G HN 0.786 nan 8.290 nan 0.000 0.541 6 G N -0.629 108.079 108.800 -0.154 0.000 2.509 6 G HA2 0.454 4.422 3.960 0.014 0.000 0.269 6 G HA3 0.454 4.422 3.960 0.014 0.000 0.269 6 G C -0.924 173.809 174.900 -0.278 0.000 1.416 6 G CA -1.122 43.870 45.100 -0.179 0.000 1.052 6 G HN 0.194 nan 8.290 nan 0.000 0.542 7 W N -0.964 120.327 121.300 -0.013 0.000 2.381 7 W HA 0.547 5.215 4.660 0.013 0.000 0.329 7 W C -0.094 176.413 176.519 -0.021 0.000 1.157 7 W CA -0.261 57.071 57.345 -0.022 0.000 1.240 7 W CB 1.664 31.108 29.460 -0.026 0.000 1.199 7 W HN 0.227 nan 8.180 nan 0.000 0.579 8 T N 4.239 118.931 114.554 0.230 0.000 2.815 8 T HA 0.299 4.658 4.350 0.014 0.000 0.289 8 T C 0.002 174.768 174.700 0.110 0.000 1.000 8 T CA -0.929 61.246 62.100 0.126 0.000 0.958 8 T CB 0.736 69.647 68.868 0.073 0.000 0.944 8 T HN 0.076 nan 8.240 nan 0.000 0.442 9 R N 3.145 123.690 120.500 0.075 0.000 2.570 9 R HA 0.197 4.545 4.340 0.014 0.000 0.277 9 R C 0.184 176.505 176.300 0.036 0.000 1.039 9 R CA 0.102 56.224 56.100 0.035 0.000 1.065 9 R CB 0.416 30.729 30.300 0.023 0.000 0.964 9 R HN 0.599 nan 8.270 nan 0.000 0.428 10 Q N 0.736 120.535 119.800 -0.002 0.000 2.445 10 Q HA 0.182 4.530 4.340 0.014 0.000 0.281 10 Q C -0.833 175.201 176.000 0.057 0.000 1.101 10 Q CA -0.893 54.935 55.803 0.041 0.000 0.833 10 Q CB 1.410 30.130 28.738 -0.029 0.000 1.416 10 Q HN 0.403 nan 8.270 nan 0.000 0.451 11 D N 2.302 122.806 120.400 0.172 0.000 2.346 11 D HA 0.087 4.736 4.640 0.014 0.000 0.260 11 D C -1.561 174.887 176.300 0.246 0.000 1.252 11 D CA -1.530 52.575 54.000 0.175 0.000 0.895 11 D CB 0.897 41.804 40.800 0.178 0.000 1.097 11 D HN 0.105 nan 8.370 nan 0.000 0.489 12 P HA -0.022 nan 4.420 nan 0.000 0.241 12 P C 0.794 178.220 177.300 0.209 0.000 1.191 12 P CA 0.410 63.590 63.100 0.133 0.000 0.771 12 P CB 0.291 32.009 31.700 0.029 0.000 0.929 13 T N -0.585 114.072 114.554 0.173 0.000 3.055 13 T HA -0.019 4.339 4.350 0.014 0.000 0.265 13 T C 0.700 175.468 174.700 0.113 0.000 1.111 13 T CA 0.398 62.570 62.100 0.120 0.000 1.118 13 T CB -0.389 68.527 68.868 0.080 0.000 0.909 13 T HN 0.314 nan 8.240 nan 0.000 0.501 14 E N 1.043 121.338 120.200 0.158 0.000 2.417 14 E HA 0.249 4.607 4.350 0.014 0.000 0.261 14 E C 1.319 177.856 176.600 -0.104 0.000 1.000 14 E CA -0.159 56.218 56.400 -0.038 0.000 0.919 14 E CB 0.706 30.241 29.700 -0.274 0.000 0.955 14 E HN 0.260 nan 8.360 nan 0.000 0.455 15 A N 4.934 127.691 122.820 -0.105 0.000 1.903 15 A HA -0.319 4.009 4.320 0.014 0.000 0.219 15 A C 2.072 179.583 177.584 -0.123 0.000 1.191 15 A CA 2.166 54.158 52.037 -0.075 0.000 0.638 15 A CB -0.445 18.515 19.000 -0.066 0.000 0.823 15 A HN 0.793 nan 8.150 nan 0.000 0.451 16 R N -1.464 118.868 120.500 -0.279 0.000 2.133 16 R HA -0.204 4.145 4.340 0.014 0.000 0.247 16 R C 1.637 177.769 176.300 -0.279 0.000 1.151 16 R CA 2.276 58.161 56.100 -0.359 0.000 0.971 16 R CB -0.447 29.520 30.300 -0.555 0.000 0.866 16 R HN 0.470 nan 8.270 nan 0.000 0.447 17 F N 0.159 120.076 119.950 -0.055 0.000 2.367 17 F HA -0.007 4.525 4.527 0.007 0.000 0.298 17 F C 1.945 177.729 175.800 -0.026 0.000 1.094 17 F CA 0.171 58.139 58.000 -0.053 0.000 1.409 17 F CB -0.728 38.267 39.000 -0.007 0.000 1.064 17 F HN 0.064 nan 8.300 nan 0.000 0.528 18 L N 0.571 121.878 121.223 0.140 0.000 2.056 18 L HA -0.149 4.199 4.340 0.014 0.000 0.207 18 L C 2.327 179.297 176.870 0.167 0.000 1.078 18 L CA 1.788 56.699 54.840 0.118 0.000 0.749 18 L CB -0.913 41.221 42.059 0.125 0.000 0.901 18 L HN 0.231 nan 8.230 nan 0.000 0.433 19 E N -0.640 119.637 120.200 0.130 0.000 2.051 19 E HA -0.230 4.128 4.350 0.014 0.000 0.192 19 E C 2.274 178.961 176.600 0.144 0.000 0.991 19 E CA 1.455 57.938 56.400 0.138 0.000 0.799 19 E CB -0.213 29.496 29.700 0.015 0.000 0.748 19 E HN 0.551 nan 8.360 nan 0.000 0.449 20 L N 0.342 121.602 121.223 0.063 0.000 2.131 20 L HA -0.183 4.166 4.340 0.014 0.000 0.210 20 L C 2.577 179.561 176.870 0.190 0.000 1.092 20 L CA 1.056 55.950 54.840 0.091 0.000 0.759 20 L CB -0.363 41.673 42.059 -0.038 0.000 0.903 20 L HN 0.227 nan 8.230 nan 0.000 0.435 21 A N -1.213 121.676 122.820 0.116 0.000 1.897 21 A HA -0.192 4.136 4.320 0.014 0.000 0.215 21 A C 2.131 179.730 177.584 0.024 0.000 1.181 21 A CA 1.083 53.148 52.037 0.046 0.000 0.620 21 A CB -0.624 18.349 19.000 -0.044 0.000 0.821 21 A HN 0.374 nan 8.150 nan 0.000 0.443 22 H N -1.607 117.541 119.070 0.129 0.000 2.321 22 H HA -0.145 4.417 4.556 0.010 0.000 0.300 22 H C 1.958 177.296 175.328 0.016 0.000 1.087 22 H CA 1.858 57.972 56.048 0.111 0.000 1.319 22 H CB -0.671 29.212 29.762 0.202 0.000 1.379 22 H HN 0.597 nan 8.280 nan 0.000 0.501 23 F N 1.474 121.474 119.950 0.083 0.000 2.091 23 F HA -0.237 4.297 4.527 0.012 0.000 0.299 23 F C 2.554 178.343 175.800 -0.018 0.000 1.103 23 F CA 1.632 59.633 58.000 0.000 0.000 1.228 23 F CB -0.462 38.537 39.000 -0.001 0.000 0.984 23 F HN 0.102 nan 8.300 nan 0.000 0.477 24 A N -0.586 122.153 122.820 -0.135 0.000 1.898 24 A HA -0.118 4.211 4.320 0.014 0.000 0.216 24 A C 2.187 179.671 177.584 -0.167 0.000 1.181 24 A CA 2.108 54.056 52.037 -0.150 0.000 0.620 24 A CB -1.401 17.733 19.000 0.224 0.000 0.819 24 A HN 0.457 nan 8.150 nan 0.000 0.442 25 T N 0.628 115.151 114.554 -0.053 0.000 2.821 25 T HA -0.107 4.251 4.350 0.014 0.000 0.267 25 T C 2.196 176.704 174.700 -0.320 0.000 1.046 25 T CA 1.793 63.815 62.100 -0.130 0.000 1.139 25 T CB -0.363 68.524 68.868 0.031 0.000 0.871 25 T HN 0.740 nan 8.240 nan 0.000 0.454 26 S N 1.123 116.541 115.700 -0.470 0.000 2.515 26 S HA 0.035 4.513 4.470 0.014 0.000 0.231 26 S C 2.015 176.432 174.600 -0.306 0.000 0.987 26 S CA 0.442 58.270 58.200 -0.621 0.000 0.936 26 S CB -0.312 62.109 63.200 -1.297 0.000 0.766 26 S HN 0.296 nan 8.310 nan 0.000 0.528 27 S N 1.404 116.878 115.700 -0.377 0.000 2.489 27 S HA 0.128 4.606 4.470 0.014 0.000 0.228 27 S C 0.476 174.917 174.600 -0.264 0.000 0.995 27 S CA 0.269 58.279 58.200 -0.317 0.000 0.934 27 S CB -0.124 62.806 63.200 -0.451 0.000 0.771 27 S HN 0.468 nan 8.310 nan 0.000 0.522 28 Q N 2.073 121.674 119.800 -0.332 0.000 2.553 28 Q HA 0.215 4.563 4.340 0.014 0.000 0.221 28 Q C 0.832 176.718 176.000 -0.189 0.000 1.219 28 Q CA 0.124 55.728 55.803 -0.332 0.000 0.955 28 Q CB 0.006 28.412 28.738 -0.554 0.000 1.399 28 Q HN 0.504 nan 8.270 nan 0.000 0.551 29 T N -2.872 111.590 114.554 -0.152 0.000 2.985 29 T HA 0.122 4.480 4.350 0.014 0.000 0.254 29 T C 0.243 174.861 174.700 -0.136 0.000 1.021 29 T CA -0.297 61.711 62.100 -0.153 0.000 0.957 29 T CB 0.391 69.174 68.868 -0.142 0.000 1.047 29 T HN 0.208 nan 8.240 nan 0.000 0.511 30 E N 2.032 122.165 120.200 -0.111 0.000 2.465 30 E HA 0.449 4.807 4.350 0.014 0.000 0.260 30 E C 1.253 177.808 176.600 -0.076 0.000 0.980 30 E CA 0.776 57.124 56.400 -0.085 0.000 0.927 30 E CB -0.396 29.262 29.700 -0.071 0.000 0.934 30 E HN 0.444 nan 8.360 nan 0.000 0.459 31 G N 2.765 111.525 108.800 -0.068 0.000 2.341 31 G HA2 -0.376 3.593 3.960 0.014 0.000 0.292 31 G HA3 -0.376 3.593 3.960 0.014 0.000 0.292 31 G C -0.152 174.716 174.900 -0.054 0.000 1.021 31 G CA 0.583 45.650 45.100 -0.054 0.000 0.905 31 G HN 0.383 nan 8.290 nan 0.000 0.508 32 R N -1.225 119.227 120.500 -0.081 0.000 2.686 32 R HA 0.470 4.819 4.340 0.014 0.000 0.283 32 R C 0.908 177.126 176.300 -0.137 0.000 0.978 32 R CA -0.513 55.542 56.100 -0.075 0.000 0.897 32 R CB 1.409 31.661 30.300 -0.080 0.000 1.192 32 R HN 0.259 nan 8.270 nan 0.000 0.457 33 E N 1.820 121.943 120.200 -0.129 0.000 2.170 33 E HA 0.048 4.407 4.350 0.014 0.000 0.191 33 E C -0.568 175.697 176.600 -0.557 0.000 0.981 33 E CA 0.878 57.069 56.400 -0.348 0.000 0.830 33 E CB 0.371 29.855 29.700 -0.359 0.000 0.775 33 E HN 0.295 nan 8.360 nan 0.000 0.470 34 F N -0.470 119.426 119.950 -0.090 0.000 2.546 34 F HA 0.331 4.867 4.527 0.015 0.000 0.320 34 F C -0.524 175.234 175.800 -0.069 0.000 1.076 34 F CA -1.149 56.815 58.000 -0.060 0.000 0.928 34 F CB 0.880 39.894 39.000 0.022 0.000 1.189 34 F HN -0.138 nan 8.300 nan 0.000 0.465 35 Y N 1.636 122.087 120.300 0.252 0.000 2.712 35 Y HA 0.033 4.592 4.550 0.015 0.000 0.333 35 Y C 0.695 176.718 175.900 0.205 0.000 1.225 35 Y CA 0.150 58.370 58.100 0.199 0.000 1.499 35 Y CB 0.037 38.699 38.460 0.338 0.000 1.288 35 Y HN 0.424 nan 8.280 nan 0.000 0.575 36 D N 0.762 121.332 120.400 0.282 0.000 2.329 36 D HA 0.239 4.887 4.640 0.014 0.000 0.246 36 D C 0.045 176.509 176.300 0.272 0.000 1.111 36 D CA 0.053 54.178 54.000 0.209 0.000 0.941 36 D CB 1.642 42.508 40.800 0.110 0.000 1.169 36 D HN 0.499 nan 8.370 nan 0.000 0.441 37 T N -0.638 114.063 114.554 0.246 0.000 2.864 37 T HA 0.437 4.795 4.350 0.014 0.000 0.289 37 T C -1.081 173.719 174.700 0.166 0.000 1.082 37 T CA -0.622 61.664 62.100 0.311 0.000 1.009 37 T CB 1.187 70.275 68.868 0.367 0.000 1.234 37 T HN -0.014 nan 8.240 nan 0.000 0.526 38 V N 3.356 123.337 119.914 0.112 0.000 2.406 38 V HA 0.282 4.411 4.120 0.014 0.000 0.272 38 V C 1.164 177.271 176.094 0.023 0.000 1.043 38 V CA -0.216 62.050 62.300 -0.055 0.000 0.915 38 V CB 1.099 32.673 31.823 -0.415 0.000 0.988 38 V HN 0.819 nan 8.190 nan 0.000 0.466 39 V N 3.086 123.012 119.914 0.020 0.000 2.492 39 V HA 0.109 4.238 4.120 0.014 0.000 0.241 39 V C 0.938 177.041 176.094 0.015 0.000 1.041 39 V CA 1.590 63.907 62.300 0.028 0.000 1.057 39 V CB 0.457 32.294 31.823 0.024 0.000 0.711 39 V HN 0.896 nan 8.190 nan 0.000 0.468 40 T N -0.626 113.927 114.554 -0.002 0.000 2.982 40 T HA 0.486 4.845 4.350 0.014 0.000 0.321 40 T C -1.502 173.189 174.700 -0.015 0.000 1.229 40 T CA -0.360 61.739 62.100 -0.001 0.000 1.044 40 T CB 1.811 70.681 68.868 0.004 0.000 1.184 40 T HN -0.133 nan 8.240 nan 0.000 0.477 41 V N 6.848 126.760 119.914 -0.003 0.000 2.368 41 V HA 0.366 4.495 4.120 0.014 0.000 0.266 41 V C 1.167 177.255 176.094 -0.010 0.000 1.045 41 V CA -0.552 61.743 62.300 -0.007 0.000 0.899 41 V CB 1.086 32.926 31.823 0.029 0.000 1.006 41 V HN 0.805 nan 8.190 nan 0.000 0.470 42 K N 2.805 123.185 120.400 -0.032 0.000 2.186 42 K HA 0.206 4.535 4.320 0.014 0.000 0.202 42 K C 0.580 177.154 176.600 -0.042 0.000 1.052 42 K CA 0.578 56.845 56.287 -0.033 0.000 0.965 42 K CB 0.577 33.051 32.500 -0.043 0.000 0.746 42 K HN 0.768 nan 8.250 nan 0.000 0.457 43 E N -0.265 119.895 120.200 -0.067 0.000 2.422 43 E HA 0.249 4.607 4.350 0.014 0.000 0.289 43 E C -1.871 174.644 176.600 -0.142 0.000 0.985 43 E CA -0.348 55.998 56.400 -0.091 0.000 0.812 43 E CB 2.014 31.657 29.700 -0.095 0.000 1.226 43 E HN -0.265 nan 8.360 nan 0.000 0.419 44 V N 2.950 122.755 119.914 -0.182 0.000 2.638 44 V HA 0.488 4.617 4.120 0.014 0.000 0.306 44 V C -0.710 175.265 176.094 -0.200 0.000 1.052 44 V CA -0.725 61.398 62.300 -0.295 0.000 0.885 44 V CB 1.993 33.403 31.823 -0.690 0.000 0.999 44 V HN 0.670 nan 8.190 nan 0.000 0.424 45 E N 1.580 121.704 120.200 -0.126 0.000 2.266 45 E HA 0.715 5.074 4.350 0.014 0.000 0.268 45 E C -0.761 175.971 176.600 0.219 0.000 0.879 45 E CA -0.593 55.836 56.400 0.047 0.000 0.762 45 E CB 2.577 32.289 29.700 0.020 0.000 1.199 45 E HN 0.873 nan 8.360 nan 0.000 0.422 46 T N -0.405 114.301 114.554 0.253 0.000 2.932 46 T HA 0.523 4.882 4.350 0.014 0.000 0.289 46 T C -0.628 174.095 174.700 0.038 0.000 1.039 46 T CA -0.921 61.282 62.100 0.172 0.000 1.024 46 T CB 1.815 70.692 68.868 0.015 0.000 1.090 46 T HN 0.402 nan 8.240 nan 0.000 0.496 47 Q N 1.327 120.953 119.800 -0.290 0.000 2.305 47 Q HA 0.548 4.896 4.340 0.014 0.000 0.271 47 Q C -1.754 174.025 176.000 -0.368 0.000 1.046 47 Q CA -0.877 54.580 55.803 -0.576 0.000 0.798 47 Q CB 2.340 30.225 28.738 -1.422 0.000 1.286 47 Q HN 0.687 nan 8.270 nan 0.000 0.435 48 V N 4.990 124.748 119.914 -0.259 0.000 2.408 48 V HA 0.294 4.422 4.120 0.014 0.000 0.267 48 V C 0.619 176.638 176.094 -0.125 0.000 1.047 48 V CA -0.060 62.149 62.300 -0.152 0.000 0.937 48 V CB 0.375 32.143 31.823 -0.092 0.000 0.999 48 V HN 0.664 nan 8.190 nan 0.000 0.472 49 V N 2.641 122.515 119.914 -0.066 0.000 5.412 49 V HA 0.820 4.948 4.120 0.014 0.000 0.289 49 V C 0.762 176.903 176.094 0.079 0.000 1.523 49 V CA -0.408 61.897 62.300 0.008 0.000 0.771 49 V CB 1.100 32.965 31.823 0.069 0.000 1.379 49 V HN 0.706 nan 8.190 nan 0.000 0.431 50 A N 0.271 123.181 122.820 0.150 0.000 3.077 50 A HA 0.746 5.075 4.320 0.014 0.000 0.255 50 A C 0.825 178.542 177.584 0.221 0.000 1.728 50 A CA 0.735 52.914 52.037 0.238 0.000 1.383 50 A CB -1.634 17.509 19.000 0.239 0.000 1.097 50 A HN 2.477 nan 8.150 nan 0.000 0.634 51 G N 0.171 109.081 108.800 0.183 0.000 2.265 51 G HA2 0.178 4.146 3.960 0.014 0.000 0.246 51 G HA3 0.178 4.146 3.960 0.014 0.000 0.246 51 G C -0.925 173.855 174.900 -0.200 0.000 1.299 51 G CA -0.522 44.441 45.100 -0.229 0.000 1.117 51 G HN 0.432 nan 8.290 nan 0.000 0.485 52 M N 1.106 120.494 119.600 -0.354 0.000 2.324 52 M HA 0.397 4.886 4.480 0.014 0.000 0.288 52 M C -1.234 174.851 176.300 -0.359 0.000 1.097 52 M CA -0.785 54.310 55.300 -0.343 0.000 0.928 52 M CB 1.957 34.331 32.600 -0.377 0.000 1.648 52 M HN 0.556 nan 8.290 nan 0.000 0.460 53 N N 2.536 121.062 118.700 -0.290 0.000 2.421 53 N HA 0.473 5.221 4.740 0.014 0.000 0.285 53 N C -1.627 173.815 175.510 -0.114 0.000 1.027 53 N CA -0.097 52.919 53.050 -0.056 0.000 0.918 53 N CB 1.134 39.669 38.487 0.080 0.000 1.152 53 N HN 0.415 nan 8.380 nan 0.000 0.485 54 Y N 0.424 120.884 120.300 0.268 0.000 2.335 54 Y HA 0.295 4.854 4.550 0.014 0.000 0.338 54 Y C 0.594 176.600 175.900 0.177 0.000 0.977 54 Y CA -0.840 57.387 58.100 0.212 0.000 1.114 54 Y CB 1.570 40.125 38.460 0.158 0.000 1.182 54 Y HN 0.283 nan 8.280 nan 0.000 0.463 55 K N 4.953 125.473 120.400 0.199 0.000 2.367 55 K HA 0.631 4.959 4.320 0.014 0.000 0.263 55 K C -1.938 174.594 176.600 -0.114 0.000 1.000 55 K CA -0.387 55.861 56.287 -0.065 0.000 0.891 55 K CB 0.465 32.672 32.500 -0.488 0.000 1.117 55 K HN 0.747 nan 8.250 nan 0.000 0.443 56 L N 3.937 125.101 121.223 -0.100 0.000 2.305 56 L HA 0.386 4.735 4.340 0.014 0.000 0.284 56 L C -0.488 176.288 176.870 -0.156 0.000 1.013 56 L CA -0.928 53.842 54.840 -0.117 0.000 0.819 56 L CB 1.941 43.966 42.059 -0.056 0.000 1.227 56 L HN 0.603 nan 8.230 nan 0.000 0.417 57 T N 5.091 119.556 114.554 -0.149 0.000 2.733 57 T HA 0.635 4.993 4.350 0.014 0.000 0.294 57 T C -0.076 174.557 174.700 -0.111 0.000 0.956 57 T CA -0.223 61.791 62.100 -0.143 0.000 0.987 57 T CB 0.429 69.218 68.868 -0.133 0.000 0.920 57 T HN 0.498 nan 8.240 nan 0.000 0.470 58 I N -0.311 120.189 120.570 -0.118 0.000 2.730 58 I HA 0.671 4.849 4.170 0.014 0.000 0.298 58 I C -0.660 175.420 176.117 -0.061 0.000 1.089 58 I CA -1.236 60.014 61.300 -0.083 0.000 1.041 58 I CB 2.475 40.424 38.000 -0.085 0.000 1.235 58 I HN 0.302 nan 8.210 nan 0.000 0.423 59 E N 5.226 125.405 120.200 -0.035 0.000 2.174 59 E HA 0.580 4.939 4.350 0.014 0.000 0.282 59 E C -0.792 175.811 176.600 0.004 0.000 0.992 59 E CA -0.660 55.731 56.400 -0.015 0.000 0.803 59 E CB 2.311 32.005 29.700 -0.010 0.000 1.090 59 E HN 0.625 nan 8.360 nan 0.000 0.396 60 I N -0.918 119.667 120.570 0.025 0.000 2.910 60 I HA 0.773 4.951 4.170 0.014 0.000 0.310 60 I C -0.391 175.757 176.117 0.052 0.000 1.043 60 I CA -0.648 60.684 61.300 0.054 0.000 1.053 60 I CB 2.309 40.368 38.000 0.099 0.000 1.242 60 I HN 0.272 nan 8.210 nan 0.000 0.452 61 S N 2.519 118.259 115.700 0.066 0.000 2.535 61 S HA 0.582 5.061 4.470 0.014 0.000 0.272 61 S C -2.913 171.726 174.600 0.066 0.000 1.149 61 S CA -0.993 57.237 58.200 0.050 0.000 0.888 61 S CB 1.885 65.106 63.200 0.034 0.000 1.110 61 S HN 0.539 nan 8.310 nan 0.000 0.463 62 P HA 0.125 nan 4.420 nan 0.000 0.265 62 P C -0.535 176.776 177.300 0.017 0.000 1.193 62 P CA 0.091 63.215 63.100 0.040 0.000 0.765 62 P CB 0.419 32.100 31.700 -0.032 0.000 0.823 63 S N 1.449 117.208 115.700 0.099 0.000 2.707 63 S HA 0.221 4.700 4.470 0.014 0.000 0.276 63 S C 1.272 175.870 174.600 -0.002 0.000 1.179 63 S CA -0.252 58.005 58.200 0.095 0.000 0.992 63 S CB 0.513 63.849 63.200 0.226 0.000 1.030 63 S HN 0.301 nan 8.310 nan 0.000 0.554 64 V N -2.132 117.791 119.914 0.016 0.000 3.217 64 V HA 0.187 4.316 4.120 0.014 0.000 0.264 64 V C 0.737 176.970 176.094 0.231 0.000 1.135 64 V CA -0.141 62.167 62.300 0.014 0.000 1.142 64 V CB -1.779 30.048 31.823 0.007 0.000 0.754 64 V HN 0.775 nan 8.190 nan 0.000 0.484 65 c N 1.937 120.730 118.600 0.321 0.000 2.394 65 c HA 0.442 5.020 4.570 0.014 0.000 0.362 65 c C 0.539 174.933 174.090 0.507 0.000 1.268 65 c CA -0.724 55.839 56.329 0.390 0.000 1.828 65 c CB -0.359 42.369 42.510 0.363 0.000 2.442 65 c HN 0.538 nan 8.230 nan 0.000 0.549 66 K N 3.472 124.034 120.400 0.271 0.000 2.276 66 K HA 0.417 4.746 4.320 0.014 0.000 0.285 66 K C -0.188 176.333 176.600 -0.131 0.000 1.062 66 K CA -0.233 55.986 56.287 -0.113 0.000 0.918 66 K CB 0.420 32.780 32.500 -0.233 0.000 1.055 66 K HN 0.622 nan 8.250 nan 0.000 0.477 67 I N 3.288 123.626 120.570 -0.385 0.000 2.752 67 I HA -0.115 4.063 4.170 0.014 0.000 0.289 67 I C 1.436 177.420 176.117 -0.223 0.000 1.197 67 I CA 1.229 62.233 61.300 -0.493 0.000 1.432 67 I CB 0.419 38.018 38.000 -0.669 0.000 1.359 67 I HN 1.069 nan 8.210 nan 0.000 0.571 68 G N 4.250 112.991 108.800 -0.098 0.000 2.225 68 G HA2 -0.319 3.649 3.960 0.014 0.000 0.254 68 G HA3 -0.319 3.649 3.960 0.014 0.000 0.254 68 G C 0.779 175.670 174.900 -0.016 0.000 0.988 68 G CA 0.637 45.708 45.100 -0.048 0.000 0.625 68 G HN 0.681 nan 8.290 nan 0.000 0.527 69 E N -0.426 119.773 120.200 -0.002 0.000 2.206 69 E HA 0.451 4.809 4.350 0.014 0.000 0.195 69 E C 1.134 177.768 176.600 0.056 0.000 0.935 69 E CA 1.181 57.590 56.400 0.014 0.000 0.875 69 E CB 0.708 30.405 29.700 -0.005 0.000 0.841 69 E HN 1.153 nan 8.360 nan 0.000 0.477 70 V N -1.268 118.712 119.914 0.111 0.000 3.130 70 V HA 0.522 4.650 4.120 0.014 0.000 0.310 70 V C -0.836 175.371 176.094 0.188 0.000 1.158 70 V CA -1.202 61.171 62.300 0.121 0.000 1.029 70 V CB 1.651 33.538 31.823 0.108 0.000 1.057 70 V HN 0.022 nan 8.190 nan 0.000 0.436 71 Q N 0.782 120.646 119.800 0.108 0.000 2.306 71 Q HA 0.383 4.732 4.340 0.014 0.000 0.241 71 Q C -1.245 174.737 176.000 -0.030 0.000 0.948 71 Q CA -0.391 55.460 55.803 0.080 0.000 0.886 71 Q CB 1.565 30.326 28.738 0.037 0.000 1.227 71 Q HN 0.808 nan 8.270 nan 0.000 0.457 72 Y N 1.471 121.560 120.300 -0.352 0.000 2.359 72 Y HA 0.156 4.713 4.550 0.012 0.000 0.330 72 Y C -0.366 175.378 175.900 -0.260 0.000 1.143 72 Y CA 0.279 58.062 58.100 -0.528 0.000 1.318 72 Y CB 0.657 38.560 38.460 -0.928 0.000 1.234 72 Y HN 0.606 nan 8.280 nan 0.000 0.522 73 S N 3.414 118.663 115.700 -0.752 0.000 2.546 73 S HA 0.661 5.140 4.470 0.014 0.000 0.274 73 S C 0.290 174.372 174.600 -0.864 0.000 1.121 73 S CA -0.520 57.352 58.200 -0.545 0.000 0.887 73 S CB 1.416 64.448 63.200 -0.279 0.000 1.094 73 S HN 0.972 nan 8.310 nan 0.000 0.474 74 A N 1.460 123.917 122.820 -0.606 0.000 1.986 74 A HA -0.096 4.232 4.320 0.014 0.000 0.220 74 A C 1.704 179.050 177.584 -0.397 0.000 1.171 74 A CA 2.083 53.709 52.037 -0.685 0.000 0.640 74 A CB -0.968 17.485 19.000 -0.913 0.000 0.811 74 A HN 0.897 nan 8.150 nan 0.000 0.451 75 E N -0.680 119.340 120.200 -0.300 0.000 2.112 75 E HA -0.132 4.227 4.350 0.014 0.000 0.190 75 E C 2.114 178.615 176.600 -0.166 0.000 0.979 75 E CA 1.273 57.563 56.400 -0.183 0.000 0.814 75 E CB -0.266 29.353 29.700 -0.135 0.000 0.762 75 E HN 0.783 nan 8.360 nan 0.000 0.460 76 Q N -0.228 119.444 119.800 -0.213 0.000 2.165 76 Q HA 0.005 4.354 4.340 0.014 0.000 0.197 76 Q C 0.309 176.212 176.000 -0.162 0.000 0.952 76 Q CA 0.756 56.463 55.803 -0.161 0.000 0.848 76 Q CB 0.261 28.912 28.738 -0.146 0.000 0.931 76 Q HN 0.285 nan 8.270 nan 0.000 0.470 77 c N 3.597 122.026 118.600 -0.285 0.000 2.861 77 c HA 0.301 4.879 4.570 0.014 0.000 0.542 77 c C 0.735 174.773 174.090 -0.087 0.000 1.074 77 c CA -1.377 54.829 56.329 -0.205 0.000 1.232 77 c CB -2.038 40.226 42.510 -0.409 0.000 1.433 77 c HN 0.267 nan 8.230 nan 0.000 0.606 78 V N -0.284 119.602 119.914 -0.047 0.000 3.051 78 V HA 0.416 4.545 4.120 0.014 0.000 0.306 78 V C -2.416 173.690 176.094 0.020 0.000 1.083 78 V CA -1.981 60.319 62.300 0.000 0.000 1.104 78 V CB -0.095 31.721 31.823 -0.011 0.000 1.027 78 V HN 0.258 nan 8.190 nan 0.000 0.483 79 P HA 0.204 nan 4.420 nan 0.000 0.268 79 P C 0.170 177.455 177.300 -0.024 0.000 1.205 79 P CA -0.082 63.026 63.100 0.015 0.000 0.771 79 P CB 0.426 32.139 31.700 0.021 0.000 0.858 80 K N 0.852 121.213 120.400 -0.065 0.000 2.057 80 K HA -0.114 4.215 4.320 0.014 0.000 0.207 80 K C 0.564 177.130 176.600 -0.057 0.000 1.049 80 K CA 1.465 57.697 56.287 -0.092 0.000 0.931 80 K CB -0.057 32.345 32.500 -0.163 0.000 0.714 80 K HN 0.494 nan 8.250 nan 0.000 0.440 81 D N -1.478 118.896 120.400 -0.044 0.000 2.336 81 D HA 0.238 4.887 4.640 0.014 0.000 0.248 81 D C -0.289 176.003 176.300 -0.014 0.000 1.326 81 D CA -0.271 53.712 54.000 -0.028 0.000 0.973 81 D CB 1.374 42.155 40.800 -0.031 0.000 1.255 81 D HN 0.061 nan 8.370 nan 0.000 0.558 82 A N 3.185 126.002 122.820 -0.005 0.000 2.216 82 A HA -0.106 4.223 4.320 0.014 0.000 0.214 82 A C 1.619 179.205 177.584 0.003 0.000 1.160 82 A CA 0.942 52.981 52.037 0.005 0.000 0.725 82 A CB -0.011 18.995 19.000 0.009 0.000 0.784 82 A HN 0.509 nan 8.150 nan 0.000 0.472 83 Q N -0.922 118.877 119.800 -0.002 0.000 2.424 83 Q HA 0.042 4.391 4.340 0.014 0.000 0.204 83 Q C 0.101 176.100 176.000 -0.002 0.000 0.933 83 Q CA 0.408 56.210 55.803 -0.002 0.000 0.929 83 Q CB 0.189 28.925 28.738 -0.003 0.000 1.037 83 Q HN 0.625 nan 8.270 nan 0.000 0.511 84 Q N 1.416 121.215 119.800 -0.003 0.000 2.406 84 Q HA 0.222 4.570 4.340 0.014 0.000 0.242 84 Q C -1.104 174.899 176.000 0.004 0.000 1.036 84 Q CA 0.338 56.139 55.803 -0.002 0.000 0.904 84 Q CB 0.528 29.262 28.738 -0.008 0.000 1.244 84 Q HN -0.105 nan 8.270 nan 0.000 0.478 85 K N 1.268 121.671 120.400 0.005 0.000 2.371 85 K HA 0.712 5.040 4.320 0.014 0.000 0.251 85 K C -1.013 175.592 176.600 0.008 0.000 0.934 85 K CA -0.729 55.562 56.287 0.008 0.000 0.798 85 K CB 2.065 34.567 32.500 0.004 0.000 1.204 85 K HN 0.402 nan 8.250 nan 0.000 0.427 86 S N 0.725 116.432 115.700 0.012 0.000 2.538 86 S HA 0.350 4.829 4.470 0.014 0.000 0.288 86 S C -0.803 173.797 174.600 0.001 0.000 1.108 86 S CA -0.811 57.395 58.200 0.011 0.000 0.971 86 S CB 1.941 65.157 63.200 0.025 0.000 1.041 86 S HN 0.455 nan 8.310 nan 0.000 0.483 87 T N 2.276 116.820 114.554 -0.016 0.000 2.771 87 T HA 0.484 4.842 4.350 0.014 0.000 0.291 87 T C -0.332 174.331 174.700 -0.061 0.000 0.954 87 T CA -0.250 61.826 62.100 -0.041 0.000 1.045 87 T CB -0.166 68.674 68.868 -0.047 0.000 0.917 87 T HN 0.684 nan 8.240 nan 0.000 0.484 88 c N 2.900 121.435 118.600 -0.110 0.000 2.707 88 c HA 0.738 5.317 4.570 0.014 0.000 0.313 88 c C -0.114 173.800 174.090 -0.293 0.000 1.209 88 c CA -0.866 55.337 56.329 -0.210 0.000 1.635 88 c CB 1.556 43.891 42.510 -0.292 0.000 2.206 88 c HN 0.660 nan 8.230 nan 0.000 0.485 89 V N 2.232 121.950 119.914 -0.325 0.000 2.409 89 V HA 0.751 4.880 4.120 0.014 0.000 0.291 89 V C 0.238 176.099 176.094 -0.389 0.000 1.020 89 V CA -0.149 61.970 62.300 -0.301 0.000 0.848 89 V CB 1.295 32.988 31.823 -0.218 0.000 0.990 89 V HN 1.078 nan 8.190 nan 0.000 0.430 90 A N 4.756 127.362 122.820 -0.356 0.000 2.330 90 A HA 0.881 5.209 4.320 0.014 0.000 0.327 90 A C -0.800 176.754 177.584 -0.051 0.000 1.155 90 A CA -0.561 51.324 52.037 -0.253 0.000 0.803 90 A CB 1.583 20.447 19.000 -0.227 0.000 1.208 90 A HN 0.665 nan 8.150 nan 0.000 0.477 91 V N 3.467 123.411 119.914 0.050 0.000 2.448 91 V HA 0.432 4.560 4.120 0.014 0.000 0.295 91 V C -0.716 175.524 176.094 0.242 0.000 1.025 91 V CA -0.185 62.205 62.300 0.150 0.000 0.859 91 V CB 1.218 33.135 31.823 0.156 0.000 0.988 91 V HN 0.734 nan 8.190 nan 0.000 0.431 92 I N 4.976 125.741 120.570 0.326 0.000 2.378 92 I HA 0.385 4.563 4.170 0.014 0.000 0.291 92 I C -0.755 175.619 176.117 0.427 0.000 0.992 92 I CA -0.504 61.028 61.300 0.386 0.000 1.154 92 I CB 1.522 39.760 38.000 0.396 0.000 1.315 92 I HN 0.597 nan 8.210 nan 0.000 0.448 93 Y N 6.462 126.908 120.300 0.244 0.000 2.313 93 Y HA 0.404 4.963 4.550 0.015 0.000 0.332 93 Y C -0.579 175.458 175.900 0.228 0.000 1.071 93 Y CA -0.195 58.016 58.100 0.186 0.000 1.169 93 Y CB 0.537 39.067 38.460 0.118 0.000 1.192 93 Y HN 0.559 nan 8.280 nan 0.000 0.487 94 H N 5.226 124.003 119.070 -0.489 0.000 2.782 94 H HA 0.532 5.097 4.556 0.015 0.000 0.347 94 H C -1.779 173.147 175.328 -0.671 0.000 1.038 94 H CA -0.896 54.934 56.048 -0.362 0.000 1.255 94 H CB 1.546 31.333 29.762 0.042 0.000 1.623 94 H HN 0.550 nan 8.280 nan 0.000 0.525 95 V N 7.978 127.400 119.914 -0.821 0.000 2.257 95 V HA 0.153 4.281 4.120 0.014 0.000 0.269 95 V C -1.902 173.450 176.094 -1.236 0.000 1.040 95 V CA -1.338 60.262 62.300 -1.166 0.000 0.813 95 V CB 0.805 32.112 31.823 -0.859 0.000 1.065 95 V HN 0.751 nan 8.190 nan 0.000 0.457 96 P HA -0.120 nan 4.420 nan 0.000 0.216 96 P C 1.334 178.433 177.300 -0.334 0.000 1.150 96 P CA 1.394 64.027 63.100 -0.778 0.000 0.837 96 P CB 0.061 31.532 31.700 -0.383 0.000 0.786 97 W N -0.653 120.554 121.300 -0.155 0.000 2.937 97 W HA 0.136 4.804 4.660 0.013 0.000 0.245 97 W C 1.159 177.643 176.519 -0.058 0.000 1.306 97 W CA 0.244 57.540 57.345 -0.082 0.000 1.470 97 W CB -1.311 28.109 29.460 -0.067 0.000 1.132 97 W HN -0.010 nan 8.180 nan 0.000 0.675 98 Q N 0.985 120.611 119.800 -0.289 0.000 2.159 98 Q HA 0.052 4.400 4.340 0.014 0.000 0.217 98 Q C 0.082 176.008 176.000 -0.123 0.000 0.818 98 Q CA -0.198 55.521 55.803 -0.141 0.000 1.008 98 Q CB -0.109 28.537 28.738 -0.154 0.000 1.148 98 Q HN 0.248 nan 8.270 nan 0.000 0.491 99 N N 2.356 120.975 118.700 -0.135 0.000 2.707 99 N HA -0.225 4.523 4.740 0.014 0.000 0.253 99 N C -0.589 174.898 175.510 -0.040 0.000 0.998 99 N CA 1.085 54.104 53.050 -0.053 0.000 0.751 99 N CB -0.597 37.881 38.487 -0.016 0.000 0.920 99 N HN 0.500 nan 8.380 nan 0.000 0.539 100 Q N 0.250 120.009 119.800 -0.069 0.000 2.372 100 Q HA 0.560 4.909 4.340 0.014 0.000 0.273 100 Q C -1.150 174.885 176.000 0.058 0.000 1.078 100 Q CA -0.744 55.048 55.803 -0.018 0.000 0.806 100 Q CB 2.196 30.917 28.738 -0.028 0.000 1.332 100 Q HN 0.264 nan 8.270 nan 0.000 0.435 101 K N 1.496 121.937 120.400 0.069 0.000 2.557 101 K HA 0.551 4.879 4.320 0.014 0.000 0.257 101 K C -1.990 174.715 176.600 0.175 0.000 0.933 101 K CA -0.341 55.989 56.287 0.072 0.000 0.820 101 K CB 1.730 34.108 32.500 -0.204 0.000 1.330 101 K HN 0.728 nan 8.250 nan 0.000 0.432 102 S N 0.769 116.652 115.700 0.305 0.000 2.565 102 S HA 0.416 4.894 4.470 0.014 0.000 0.269 102 S C -1.120 173.715 174.600 0.391 0.000 1.153 102 S CA -0.867 57.568 58.200 0.391 0.000 0.835 102 S CB 1.550 64.912 63.200 0.270 0.000 1.122 102 S HN 0.226 nan 8.310 nan 0.000 0.462 103 V N 3.121 123.217 119.914 0.303 0.000 2.405 103 V HA 0.244 4.372 4.120 0.014 0.000 0.264 103 V C 1.249 177.447 176.094 0.173 0.000 1.048 103 V CA 0.077 62.508 62.300 0.219 0.000 0.966 103 V CB 0.106 31.981 31.823 0.087 0.000 1.015 103 V HN 1.102 nan 8.190 nan 0.000 0.477 104 T N 2.790 117.458 114.554 0.190 0.000 2.851 104 T HA 0.014 4.372 4.350 0.014 0.000 0.262 104 T C 0.723 175.489 174.700 0.109 0.000 1.043 104 T CA 1.241 63.424 62.100 0.139 0.000 1.140 104 T CB 0.096 69.056 68.868 0.155 0.000 0.872 104 T HN 0.790 nan 8.240 nan 0.000 0.446 105 S N -0.538 115.236 115.700 0.124 0.000 2.547 105 S HA 0.622 5.100 4.470 0.014 0.000 0.270 105 S C -1.826 172.857 174.600 0.139 0.000 1.150 105 S CA -1.020 57.243 58.200 0.105 0.000 0.850 105 S CB 1.826 65.064 63.200 0.063 0.000 1.118 105 S HN 0.298 nan 8.310 nan 0.000 0.461 106 Y N 0.819 121.116 120.300 -0.005 0.000 2.301 106 Y HA 0.547 5.105 4.550 0.014 0.000 0.325 106 Y C -0.940 174.947 175.900 -0.022 0.000 1.103 106 Y CA -0.465 57.623 58.100 -0.019 0.000 1.182 106 Y CB 1.236 39.676 38.460 -0.033 0.000 1.139 106 Y HN 0.844 nan 8.280 nan 0.000 0.443 107 R N 4.880 125.352 120.500 -0.048 0.000 2.476 107 R HA 0.601 4.950 4.340 0.014 0.000 0.305 107 R C -1.644 174.626 176.300 -0.051 0.000 0.965 107 R CA -0.703 55.391 56.100 -0.010 0.000 0.867 107 R CB 1.287 31.568 30.300 -0.033 0.000 1.176 107 R HN 0.566 nan 8.270 nan 0.000 0.447 108 c N 2.720 121.330 118.600 0.017 0.000 2.294 108 c HA 0.307 4.885 4.570 0.014 0.000 0.319 108 c C 0.440 174.531 174.090 0.001 0.000 1.164 108 c CA -1.090 55.241 56.329 0.004 0.000 1.497 108 c CB -0.114 42.430 42.510 0.056 0.000 2.061 108 c HN 0.749 nan 8.230 nan 0.000 0.438 109 E N 0.924 121.113 120.200 -0.018 0.000 2.392 109 E HA 0.488 4.846 4.350 0.014 0.000 0.259 109 E C 0.516 177.110 176.600 -0.010 0.000 1.108 109 E CA 0.326 56.718 56.400 -0.015 0.000 0.916 109 E CB 0.534 30.219 29.700 -0.024 0.000 0.989 109 E HN 0.919 nan 8.360 nan 0.000 0.432 110 H N 0.000 119.066 119.070 -0.006 0.000 2.539 110 H HA 0.000 4.564 4.556 0.014 0.000 0.296 110 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 110 H CB 0.000 nan 29.762 nan 0.000 1.292 110 H HN 0.000 nan 8.280 nan 0.000 0.496