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 2bbe_1_A DATA FIRST_RESID 6 DATA SEQUENCE DYKINQQQIV CVASFLSKEG KTEALIAALA SLIPDTRREA GCIRYELNVS DATA SEQUENCE RDEPRRVTFV EKFVDIAAFD EHCAKDAIQH YFHQVMPELV ESFHVETYHQ DATA SEQUENCE VIA 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.342 176.300 0.071 0.000 2.045 6 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 6 D CB 0.000 40.820 40.800 0.034 0.000 0.688 7 Y N 0.297 120.599 120.300 0.004 0.000 2.597 7 Y HA 0.787 5.331 4.550 -0.009 0.000 0.340 7 Y C -1.324 174.579 175.900 0.004 0.000 1.097 7 Y CA -1.354 56.749 58.100 0.005 0.000 1.037 7 Y CB 1.593 40.058 38.460 0.008 0.000 1.305 7 Y HN 0.032 nan 8.280 nan 0.000 0.463 8 K N 3.137 123.677 120.400 0.233 0.000 2.507 8 K HA 0.579 4.894 4.320 -0.009 0.000 0.251 8 K C -1.681 175.032 176.600 0.187 0.000 0.943 8 K CA -0.657 55.716 56.287 0.143 0.000 0.794 8 K CB 1.571 34.099 32.500 0.046 0.000 1.188 8 K HN 0.877 nan 8.250 nan 0.000 0.428 9 I N 3.479 124.157 120.570 0.179 0.000 2.533 9 I HA 0.003 4.168 4.170 -0.009 0.000 0.284 9 I C 0.485 176.619 176.117 0.027 0.000 1.109 9 I CA -0.382 60.986 61.300 0.112 0.000 1.412 9 I CB 0.518 38.583 38.000 0.107 0.000 1.396 9 I HN 0.552 nan 8.210 nan 0.000 0.543 10 N N 6.735 125.451 118.700 0.027 0.000 2.405 10 N HA 0.016 4.751 4.740 -0.009 0.000 0.260 10 N C 0.517 175.949 175.510 -0.129 0.000 1.152 10 N CA 0.044 53.088 53.050 -0.009 0.000 0.948 10 N CB 1.008 39.519 38.487 0.040 0.000 1.111 10 N HN 0.505 nan 8.380 nan 0.000 0.485 11 Q N 1.960 121.631 119.800 -0.216 0.000 2.403 11 Q HA -0.049 4.286 4.340 -0.009 0.000 0.203 11 Q C 1.019 176.861 176.000 -0.264 0.000 0.932 11 Q CA 0.469 55.981 55.803 -0.484 0.000 0.945 11 Q CB 0.450 29.016 28.738 -0.287 0.000 1.045 11 Q HN 0.757 nan 8.270 nan 0.000 0.511 12 Q N 0.159 119.927 119.800 -0.053 0.000 2.263 12 Q HA 0.029 4.364 4.340 -0.009 0.000 0.196 12 Q C 0.104 176.189 176.000 0.142 0.000 0.965 12 Q CA 0.100 55.935 55.803 0.053 0.000 0.851 12 Q CB 0.533 29.296 28.738 0.040 0.000 0.948 12 Q HN 0.286 nan 8.270 nan 0.000 0.516 13 Q N 0.741 120.625 119.800 0.140 0.000 2.421 13 Q HA 0.184 4.519 4.340 -0.009 0.000 0.255 13 Q C -0.679 175.445 176.000 0.207 0.000 1.013 13 Q CA 0.160 56.057 55.803 0.157 0.000 0.895 13 Q CB 1.034 29.839 28.738 0.111 0.000 1.271 13 Q HN 0.312 nan 8.270 nan 0.000 0.460 14 I N 2.278 122.950 120.570 0.171 0.000 2.436 14 I HA 0.299 4.464 4.170 -0.009 0.000 0.289 14 I C -0.429 175.750 176.117 0.104 0.000 1.010 14 I CA -0.583 60.768 61.300 0.085 0.000 1.098 14 I CB 1.606 39.611 38.000 0.008 0.000 1.266 14 I HN 0.345 nan 8.210 nan 0.000 0.434 15 V N 5.534 125.483 119.914 0.058 0.000 2.532 15 V HA 0.442 4.557 4.120 -0.009 0.000 0.295 15 V C -0.232 175.932 176.094 0.117 0.000 1.041 15 V CA -0.421 61.938 62.300 0.099 0.000 0.926 15 V CB 2.201 34.069 31.823 0.074 0.000 0.992 15 V HN 0.911 nan 8.190 nan 0.000 0.457 16 C N 5.279 124.689 119.300 0.182 0.000 2.547 16 C HA 0.808 5.263 4.460 -0.009 0.000 0.313 16 C C -0.732 174.433 174.990 0.290 0.000 1.191 16 C CA -0.266 58.889 59.018 0.230 0.000 1.474 16 C CB 1.062 28.972 27.740 0.284 0.000 2.081 16 C HN 0.685 nan 8.230 nan 0.000 0.476 17 V N 5.190 125.299 119.914 0.326 0.000 2.409 17 V HA 0.794 4.909 4.120 -0.009 0.000 0.291 17 V C 0.298 176.560 176.094 0.280 0.000 1.020 17 V CA -0.145 62.325 62.300 0.282 0.000 0.848 17 V CB 1.367 33.339 31.823 0.249 0.000 0.990 17 V HN 1.143 nan 8.190 nan 0.000 0.430 18 A N 3.840 126.830 122.820 0.283 0.000 2.340 18 A HA 0.800 5.115 4.320 -0.009 0.000 0.297 18 A C -0.038 177.529 177.584 -0.029 0.000 1.195 18 A CA -0.445 51.706 52.037 0.191 0.000 0.769 18 A CB 1.241 20.524 19.000 0.472 0.000 1.163 18 A HN 0.937 nan 8.150 nan 0.000 0.472 19 S N 1.230 116.793 115.700 -0.228 0.000 2.501 19 S HA 0.893 5.357 4.470 -0.009 0.000 0.301 19 S C -0.875 173.445 174.600 -0.467 0.000 1.096 19 S CA -0.497 57.594 58.200 -0.181 0.000 1.063 19 S CB 0.823 64.020 63.200 -0.005 0.000 1.042 19 S HN 0.411 nan 8.310 nan 0.000 0.494 20 F N 1.402 121.469 119.950 0.195 0.000 2.539 20 F HA 0.502 5.022 4.527 -0.012 0.000 0.318 20 F C -0.595 175.283 175.800 0.131 0.000 1.135 20 F CA -0.990 57.132 58.000 0.203 0.000 0.915 20 F CB 1.808 40.903 39.000 0.159 0.000 1.176 20 F HN 0.523 nan 8.300 nan 0.000 0.440 21 L N 4.218 125.608 121.223 0.278 0.000 2.255 21 L HA 0.510 4.845 4.340 -0.009 0.000 0.289 21 L C 0.344 177.312 176.870 0.163 0.000 1.046 21 L CA -0.201 54.743 54.840 0.174 0.000 0.816 21 L CB 0.552 42.688 42.059 0.128 0.000 1.197 21 L HN 0.663 nan 8.230 nan 0.000 0.427 22 S N 4.092 119.865 115.700 0.122 0.000 2.579 22 S HA 0.307 4.772 4.470 -0.009 0.000 0.275 22 S C 0.279 174.920 174.600 0.069 0.000 1.345 22 S CA -0.512 57.742 58.200 0.089 0.000 1.031 22 S CB 0.488 63.724 63.200 0.059 0.000 0.892 22 S HN 0.650 nan 8.310 nan 0.000 0.529 23 K N 1.009 121.441 120.400 0.054 0.000 2.230 23 K HA 0.092 4.407 4.320 -0.009 0.000 0.253 23 K C 0.577 177.195 176.600 0.030 0.000 1.008 23 K CA -0.408 55.903 56.287 0.040 0.000 0.910 23 K CB 0.273 32.790 32.500 0.030 0.000 0.994 23 K HN 0.687 nan 8.250 nan 0.000 0.495 24 E N 0.939 121.154 120.200 0.025 0.000 2.529 24 E HA -0.127 4.218 4.350 -0.009 0.000 0.259 24 E C 0.618 177.226 176.600 0.014 0.000 0.966 24 E CA 1.284 57.695 56.400 0.018 0.000 0.937 24 E CB 0.280 29.989 29.700 0.015 0.000 0.923 24 E HN 0.787 nan 8.360 nan 0.000 0.468 25 G N 5.108 113.915 108.800 0.012 0.000 2.184 25 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.264 25 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.264 25 G C 0.707 175.612 174.900 0.008 0.000 0.975 25 G CA 0.559 45.665 45.100 0.009 0.000 0.642 25 G HN 0.529 nan 8.290 nan 0.000 0.536 26 K N 0.052 120.459 120.400 0.012 0.000 2.387 26 K HA 0.219 4.534 4.320 -0.009 0.000 0.203 26 K C 1.997 178.603 176.600 0.010 0.000 1.030 26 K CA 0.772 57.065 56.287 0.010 0.000 1.099 26 K CB 0.133 32.640 32.500 0.012 0.000 0.863 26 K HN 0.344 nan 8.250 nan 0.000 0.529 27 T N 1.550 116.110 114.554 0.011 0.000 2.737 27 T HA -0.108 4.237 4.350 -0.009 0.000 0.265 27 T C 1.600 176.298 174.700 -0.004 0.000 1.038 27 T CA 1.324 63.429 62.100 0.008 0.000 1.144 27 T CB 0.049 68.922 68.868 0.008 0.000 0.866 27 T HN 0.336 nan 8.240 nan 0.000 0.434 28 E N 1.186 121.383 120.200 -0.005 0.000 2.085 28 E HA -0.106 4.239 4.350 -0.009 0.000 0.194 28 E C 2.594 179.187 176.600 -0.011 0.000 0.994 28 E CA 1.034 57.428 56.400 -0.010 0.000 0.801 28 E CB -0.262 29.434 29.700 -0.007 0.000 0.743 28 E HN 0.479 nan 8.360 nan 0.000 0.453 29 A N 1.220 124.037 122.820 -0.005 0.000 1.940 29 A HA -0.184 4.131 4.320 -0.009 0.000 0.219 29 A C 2.167 179.747 177.584 -0.006 0.000 1.176 29 A CA 1.140 53.176 52.037 -0.002 0.000 0.631 29 A CB -0.495 18.506 19.000 0.002 0.000 0.814 29 A HN 0.222 nan 8.150 nan 0.000 0.446 30 L N -0.049 121.169 121.223 -0.008 0.000 2.027 30 L HA -0.067 4.268 4.340 -0.009 0.000 0.206 30 L C 2.225 179.057 176.870 -0.063 0.000 1.074 30 L CA 1.685 56.514 54.840 -0.018 0.000 0.745 30 L CB -0.465 41.595 42.059 0.000 0.000 0.898 30 L HN 0.434 nan 8.230 nan 0.000 0.433 31 I N -0.251 120.282 120.570 -0.061 0.000 2.163 31 I HA -0.324 3.841 4.170 -0.009 0.000 0.243 31 I C 2.623 178.690 176.117 -0.085 0.000 1.085 31 I CA 1.306 62.550 61.300 -0.094 0.000 1.347 31 I CB -0.778 37.179 38.000 -0.072 0.000 1.044 31 I HN 0.359 nan 8.210 nan 0.000 0.408 32 A N 0.776 123.569 122.820 -0.046 0.000 1.908 32 A HA -0.200 4.115 4.320 -0.009 0.000 0.218 32 A C 2.553 180.125 177.584 -0.019 0.000 1.181 32 A CA 2.058 54.080 52.037 -0.026 0.000 0.627 32 A CB -0.922 18.073 19.000 -0.009 0.000 0.818 32 A HN 0.449 nan 8.150 nan 0.000 0.445 33 A N -0.424 122.384 122.820 -0.020 0.000 1.902 33 A HA -0.024 4.291 4.320 -0.009 0.000 0.217 33 A C 2.191 179.725 177.584 -0.083 0.000 1.181 33 A CA 1.530 53.569 52.037 0.003 0.000 0.623 33 A CB -0.582 18.458 19.000 0.068 0.000 0.818 33 A HN 0.471 nan 8.150 nan 0.000 0.443 34 L N -0.897 120.213 121.223 -0.188 0.000 2.056 34 L HA -0.130 4.205 4.340 -0.009 0.000 0.207 34 L C 3.048 179.922 176.870 0.007 0.000 1.078 34 L CA 0.959 55.664 54.840 -0.224 0.000 0.749 34 L CB -0.479 41.332 42.059 -0.413 0.000 0.901 34 L HN 0.417 nan 8.230 nan 0.000 0.433 35 A N 0.045 122.839 122.820 -0.043 0.000 2.019 35 A HA -0.199 4.116 4.320 -0.009 0.000 0.219 35 A C 2.497 180.136 177.584 0.092 0.000 1.164 35 A CA 1.716 53.770 52.037 0.029 0.000 0.644 35 A CB -0.636 18.353 19.000 -0.018 0.000 0.805 35 A HN 0.520 nan 8.150 nan 0.000 0.449 36 S N -0.017 115.722 115.700 0.064 0.000 2.442 36 S HA -0.054 4.411 4.470 -0.009 0.000 0.236 36 S C 1.630 176.293 174.600 0.106 0.000 1.007 36 S CA 1.319 59.562 58.200 0.071 0.000 0.965 36 S CB -0.638 62.594 63.200 0.053 0.000 0.773 36 S HN 0.489 nan 8.310 nan 0.000 0.504 37 L N 0.269 121.588 121.223 0.160 0.000 2.418 37 L HA 0.200 4.535 4.340 -0.009 0.000 0.218 37 L C 2.288 179.324 176.870 0.277 0.000 1.125 37 L CA 0.413 55.375 54.840 0.202 0.000 0.835 37 L CB -0.522 41.682 42.059 0.242 0.000 0.953 37 L HN 0.306 nan 8.230 nan 0.000 0.454 38 I N 0.459 121.228 120.570 0.332 0.000 2.163 38 I HA -0.155 4.010 4.170 -0.009 0.000 0.240 38 I C -0.202 176.030 176.117 0.192 0.000 1.081 38 I CA 1.282 62.810 61.300 0.382 0.000 1.353 38 I CB -1.328 36.877 38.000 0.342 0.000 1.054 38 I HN 0.178 nan 8.210 nan 0.000 0.407 39 P HA -0.157 nan 4.420 nan 0.000 0.215 39 P C 0.932 178.258 177.300 0.042 0.000 1.153 39 P CA 1.520 64.662 63.100 0.071 0.000 0.853 39 P CB -0.020 31.713 31.700 0.054 0.000 0.788 40 D N -1.848 118.572 120.400 0.033 0.000 2.183 40 D HA -0.062 4.573 4.640 -0.009 0.000 0.203 40 D C 1.817 178.103 176.300 -0.024 0.000 0.969 40 D CA 1.195 55.198 54.000 0.006 0.000 0.842 40 D CB -0.781 40.022 40.800 0.004 0.000 0.957 40 D HN 0.139 nan 8.370 nan 0.000 0.484 41 T N 0.641 115.154 114.554 -0.069 0.000 2.777 41 T HA -0.064 4.281 4.350 -0.009 0.000 0.266 41 T C 1.937 176.535 174.700 -0.171 0.000 1.040 41 T CA 0.696 62.665 62.100 -0.218 0.000 1.141 41 T CB 0.037 68.445 68.868 -0.767 0.000 0.868 41 T HN 0.129 nan 8.240 nan 0.000 0.444 42 R N 0.762 121.217 120.500 -0.076 0.000 2.152 42 R HA 0.060 4.395 4.340 -0.009 0.000 0.232 42 R C 2.315 178.600 176.300 -0.025 0.000 1.117 42 R CA 0.903 56.984 56.100 -0.032 0.000 0.981 42 R CB -0.111 30.209 30.300 0.033 0.000 0.870 42 R HN 0.297 nan 8.270 nan 0.000 0.451 43 R N 0.633 121.124 120.500 -0.016 0.000 2.313 43 R HA 0.036 4.371 4.340 -0.009 0.000 0.199 43 R C -0.049 176.250 176.300 -0.002 0.000 0.958 43 R CA 0.114 56.212 56.100 -0.005 0.000 1.047 43 R CB 0.217 30.517 30.300 0.001 0.000 0.955 43 R HN 0.253 nan 8.270 nan 0.000 0.481 44 E N 0.348 120.546 120.200 -0.003 0.000 2.376 44 E HA 0.017 4.362 4.350 -0.009 0.000 0.266 44 E C 0.760 177.378 176.600 0.030 0.000 1.009 44 E CA -0.158 56.257 56.400 0.024 0.000 0.902 44 E CB 1.083 30.821 29.700 0.062 0.000 0.972 44 E HN 0.200 nan 8.360 nan 0.000 0.439 45 A N 3.566 126.407 122.820 0.035 0.000 1.940 45 A HA -0.149 4.166 4.320 -0.009 0.000 0.219 45 A C 1.887 179.501 177.584 0.051 0.000 1.176 45 A CA 1.821 53.879 52.037 0.034 0.000 0.631 45 A CB -0.358 18.661 19.000 0.031 0.000 0.814 45 A HN 0.721 nan 8.150 nan 0.000 0.446 46 G N -2.157 106.698 108.800 0.092 0.000 3.189 46 G HA2 0.247 4.202 3.960 -0.009 0.000 0.225 46 G HA3 0.247 4.202 3.960 -0.009 0.000 0.225 46 G C 0.344 175.359 174.900 0.191 0.000 1.159 46 G CA 0.475 45.661 45.100 0.142 0.000 0.763 46 G HN 0.502 nan 8.290 nan 0.000 0.549 47 C N 1.003 120.355 119.300 0.087 0.000 2.482 47 C HA 0.531 4.986 4.460 -0.009 0.000 0.378 47 C C 1.779 176.649 174.990 -0.200 0.000 1.284 47 C CA -0.643 58.263 59.018 -0.186 0.000 1.826 47 C CB -0.760 26.853 27.740 -0.213 0.000 2.473 47 C HN 0.423 nan 8.230 nan 0.000 0.562 48 I N 3.313 123.708 120.570 -0.292 0.000 2.810 48 I HA 0.216 4.381 4.170 -0.009 0.000 0.262 48 I C 1.196 177.221 176.117 -0.153 0.000 1.131 48 I CA 0.479 61.683 61.300 -0.160 0.000 1.453 48 I CB -0.103 37.832 38.000 -0.107 0.000 1.161 48 I HN 0.650 nan 8.210 nan 0.000 0.444 49 R N 0.148 120.508 120.500 -0.233 0.000 2.584 49 R HA 0.284 4.619 4.340 -0.009 0.000 0.276 49 R C -2.090 174.163 176.300 -0.077 0.000 1.046 49 R CA -0.481 55.550 56.100 -0.115 0.000 0.906 49 R CB 1.907 32.163 30.300 -0.073 0.000 1.215 49 R HN -0.039 nan 8.270 nan 0.000 0.449 50 Y N 2.643 122.863 120.300 -0.133 0.000 2.441 50 Y HA 0.317 4.855 4.550 -0.019 0.000 0.345 50 Y C -1.576 174.418 175.900 0.158 0.000 1.129 50 Y CA -0.468 57.589 58.100 -0.071 0.000 1.333 50 Y CB 1.216 39.568 38.460 -0.180 0.000 1.104 50 Y HN 0.600 nan 8.280 nan 0.000 0.551 51 E N 4.229 124.498 120.200 0.115 0.000 2.171 51 E HA 0.427 4.772 4.350 -0.009 0.000 0.271 51 E C -1.522 175.105 176.600 0.045 0.000 0.916 51 E CA -1.179 55.275 56.400 0.090 0.000 0.774 51 E CB 2.672 32.398 29.700 0.042 0.000 1.128 51 E HN 0.390 nan 8.360 nan 0.000 0.403 52 L N 2.996 124.135 121.223 -0.141 0.000 2.343 52 L HA 0.444 4.779 4.340 -0.009 0.000 0.275 52 L C -1.222 175.501 176.870 -0.246 0.000 1.056 52 L CA -0.185 54.370 54.840 -0.475 0.000 0.804 52 L CB 1.046 42.727 42.059 -0.631 0.000 1.203 52 L HN 0.489 nan 8.230 nan 0.000 0.440 53 N N 2.173 120.731 118.700 -0.238 0.000 2.324 53 N HA 0.633 5.368 4.740 -0.009 0.000 0.285 53 N C -1.570 173.876 175.510 -0.105 0.000 1.076 53 N CA -0.723 52.252 53.050 -0.124 0.000 0.864 53 N CB 2.226 40.668 38.487 -0.075 0.000 1.632 53 N HN 0.387 nan 8.380 nan 0.000 0.478 54 V N -0.839 119.032 119.914 -0.072 0.000 2.459 54 V HA 0.658 4.773 4.120 -0.009 0.000 0.295 54 V C 0.437 176.514 176.094 -0.029 0.000 1.029 54 V CA -0.786 61.484 62.300 -0.049 0.000 0.874 54 V CB 1.479 33.274 31.823 -0.046 0.000 0.985 54 V HN 0.680 nan 8.190 nan 0.000 0.438 55 S N 3.622 119.313 115.700 -0.016 0.000 2.533 55 S HA 0.268 4.733 4.470 -0.009 0.000 0.282 55 S C 1.141 175.736 174.600 -0.009 0.000 1.304 55 S CA -0.175 58.020 58.200 -0.009 0.000 1.063 55 S CB 0.427 63.627 63.200 0.001 0.000 0.881 55 S HN 0.844 nan 8.310 nan 0.000 0.493 56 R N 2.539 123.033 120.500 -0.010 0.000 2.200 56 R HA 0.050 4.385 4.340 -0.009 0.000 0.208 56 R C 0.809 177.106 176.300 -0.006 0.000 1.033 56 R CA 0.980 57.075 56.100 -0.009 0.000 1.000 56 R CB 0.045 30.339 30.300 -0.010 0.000 0.906 56 R HN 0.649 nan 8.270 nan 0.000 0.462 57 D N 0.102 120.499 120.400 -0.005 0.000 2.277 57 D HA -0.056 4.579 4.640 -0.009 0.000 0.209 57 D C 0.114 176.414 176.300 -0.000 0.000 0.970 57 D CA 0.797 54.795 54.000 -0.003 0.000 0.874 57 D CB 0.425 41.222 40.800 -0.005 0.000 0.982 57 D HN -0.000 nan 8.370 nan 0.000 0.504 58 E N 0.590 120.792 120.200 0.003 0.000 2.580 58 E HA 0.237 4.582 4.350 -0.009 0.000 0.248 58 E C -2.398 174.208 176.600 0.010 0.000 1.018 58 E CA -1.980 54.424 56.400 0.008 0.000 0.775 58 E CB 1.801 31.508 29.700 0.012 0.000 1.378 58 E HN -0.212 nan 8.360 nan 0.000 0.401 59 P HA 0.001 nan 4.420 nan 0.000 0.234 59 P C 0.476 177.783 177.300 0.012 0.000 1.167 59 P CA 0.592 63.695 63.100 0.005 0.000 0.763 59 P CB 0.247 31.949 31.700 0.002 0.000 0.835 60 R N -0.969 119.543 120.500 0.021 0.000 2.276 60 R HA 0.055 4.389 4.340 -0.009 0.000 0.203 60 R C 1.200 177.529 176.300 0.049 0.000 1.017 60 R CA 0.135 56.255 56.100 0.033 0.000 1.010 60 R CB -0.186 30.136 30.300 0.038 0.000 0.900 60 R HN 0.121 nan 8.270 nan 0.000 0.469 61 R N 1.093 121.619 120.500 0.044 0.000 2.297 61 R HA 0.273 4.608 4.340 -0.009 0.000 0.308 61 R C -1.202 175.127 176.300 0.048 0.000 1.029 61 R CA -0.238 55.899 56.100 0.063 0.000 0.929 61 R CB 1.016 31.347 30.300 0.051 0.000 1.046 61 R HN -0.147 nan 8.270 nan 0.000 0.461 62 V N 3.350 123.315 119.914 0.085 0.000 2.588 62 V HA 0.451 4.566 4.120 -0.009 0.000 0.304 62 V C -0.575 175.578 176.094 0.098 0.000 1.042 62 V CA -0.726 61.596 62.300 0.036 0.000 0.877 62 V CB 2.160 33.979 31.823 -0.006 0.000 0.996 62 V HN 0.844 nan 8.190 nan 0.000 0.425 63 T N 4.582 119.133 114.554 -0.006 0.000 2.921 63 T HA 0.602 4.947 4.350 -0.009 0.000 0.297 63 T C -0.911 173.763 174.700 -0.042 0.000 1.013 63 T CA -0.268 61.861 62.100 0.049 0.000 0.990 63 T CB 1.153 70.046 68.868 0.043 0.000 1.023 63 T HN 0.279 nan 8.240 nan 0.000 0.447 64 F N 2.227 122.244 119.950 0.111 0.000 2.394 64 F HA 0.539 5.054 4.527 -0.019 0.000 0.340 64 F C 0.178 175.997 175.800 0.032 0.000 1.105 64 F CA -0.751 57.248 58.000 -0.002 0.000 1.124 64 F CB 1.168 40.156 39.000 -0.021 0.000 1.145 64 F HN 0.174 nan 8.300 nan 0.000 0.505 65 V N 4.309 124.362 119.914 0.232 0.000 2.378 65 V HA 0.396 4.511 4.120 -0.009 0.000 0.288 65 V C -0.547 175.627 176.094 0.134 0.000 1.016 65 V CA -0.684 61.704 62.300 0.146 0.000 0.840 65 V CB 1.364 33.225 31.823 0.063 0.000 0.994 65 V HN 0.719 nan 8.190 nan 0.000 0.431 66 E N 3.813 124.102 120.200 0.149 0.000 2.369 66 E HA 0.726 5.071 4.350 -0.009 0.000 0.270 66 E C -1.062 175.555 176.600 0.028 0.000 0.909 66 E CA -1.105 55.365 56.400 0.117 0.000 0.775 66 E CB 3.260 33.174 29.700 0.358 0.000 1.270 66 E HN 0.486 nan 8.360 nan 0.000 0.445 67 K N 1.883 122.158 120.400 -0.208 0.000 2.525 67 K HA 0.485 4.800 4.320 -0.009 0.000 0.254 67 K C -1.939 174.376 176.600 -0.476 0.000 0.934 67 K CA -0.481 55.709 56.287 -0.160 0.000 0.802 67 K CB 1.121 33.570 32.500 -0.085 0.000 1.295 67 K HN 0.363 nan 8.250 nan 0.000 0.433 68 F N 1.894 121.887 119.950 0.072 0.000 2.588 68 F HA 0.210 4.749 4.527 0.019 0.000 0.314 68 F C 1.367 177.208 175.800 0.070 0.000 1.069 68 F CA -0.927 57.119 58.000 0.077 0.000 0.931 68 F CB 1.744 40.830 39.000 0.144 0.000 1.260 68 F HN 0.307 nan 8.300 nan 0.000 0.465 69 V N -1.724 118.332 119.914 0.237 0.000 2.594 69 V HA -0.012 4.103 4.120 -0.009 0.000 0.253 69 V C -0.200 175.987 176.094 0.155 0.000 1.069 69 V CA 1.865 64.254 62.300 0.148 0.000 1.082 69 V CB -1.261 30.628 31.823 0.110 0.000 0.680 69 V HN 0.882 nan 8.190 nan 0.000 0.469 70 D N -3.067 117.451 120.400 0.197 0.000 2.769 70 D HA 0.194 4.829 4.640 -0.009 0.000 0.309 70 D C 0.149 176.552 176.300 0.173 0.000 1.315 70 D CA -0.207 53.890 54.000 0.161 0.000 0.780 70 D CB 0.722 41.590 40.800 0.114 0.000 1.312 70 D HN -0.096 nan 8.370 nan 0.000 0.437 71 I N 0.767 121.421 120.570 0.140 0.000 2.315 71 I HA 0.051 4.216 4.170 -0.009 0.000 0.248 71 I C 2.164 178.355 176.117 0.124 0.000 1.117 71 I CA 1.993 63.378 61.300 0.142 0.000 1.404 71 I CB -0.726 37.339 38.000 0.108 0.000 1.071 71 I HN 0.609 nan 8.210 nan 0.000 0.419 72 A N 0.447 123.318 122.820 0.086 0.000 1.908 72 A HA -0.162 4.153 4.320 -0.009 0.000 0.218 72 A C 2.499 180.100 177.584 0.029 0.000 1.181 72 A CA 1.981 54.047 52.037 0.048 0.000 0.627 72 A CB -1.279 17.744 19.000 0.040 0.000 0.818 72 A HN 0.516 nan 8.150 nan 0.000 0.445 73 A N -1.464 121.397 122.820 0.068 0.000 1.930 73 A HA 0.029 4.344 4.320 -0.009 0.000 0.217 73 A C 2.021 179.529 177.584 -0.127 0.000 1.175 73 A CA 1.480 53.553 52.037 0.059 0.000 0.627 73 A CB -0.663 18.455 19.000 0.195 0.000 0.815 73 A HN 0.653 nan 8.150 nan 0.000 0.443 74 F N 1.453 121.204 119.950 -0.331 0.000 2.102 74 F HA -0.188 4.332 4.527 -0.012 0.000 0.298 74 F C 1.731 177.316 175.800 -0.359 0.000 1.105 74 F CA 2.124 59.727 58.000 -0.662 0.000 1.239 74 F CB -0.231 38.550 39.000 -0.365 0.000 0.991 74 F HN 0.237 nan 8.300 nan 0.000 0.474 75 D N 0.298 120.570 120.400 -0.214 0.000 2.117 75 D HA -0.171 4.464 4.640 -0.009 0.000 0.197 75 D C 2.164 178.307 176.300 -0.261 0.000 0.987 75 D CA 1.557 55.413 54.000 -0.239 0.000 0.829 75 D CB -0.429 40.327 40.800 -0.072 0.000 0.961 75 D HN 0.468 nan 8.370 nan 0.000 0.460 76 E N -0.477 119.611 120.200 -0.187 0.000 2.058 76 E HA -0.231 4.114 4.350 -0.009 0.000 0.194 76 E C 1.978 178.459 176.600 -0.197 0.000 0.997 76 E CA 1.156 57.467 56.400 -0.148 0.000 0.801 76 E CB -0.117 29.538 29.700 -0.075 0.000 0.746 76 E HN 0.412 nan 8.360 nan 0.000 0.450 77 H N -0.048 118.798 119.070 -0.373 0.000 2.290 77 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 77 H C 1.886 176.985 175.328 -0.381 0.000 1.087 77 H CA 2.067 57.876 56.048 -0.397 0.000 1.291 77 H CB -0.502 28.870 29.762 -0.648 0.000 1.369 77 H HN 0.178 nan 8.280 nan 0.000 0.492 78 C N 0.525 119.419 119.300 -0.677 0.000 2.419 78 C HA 0.114 4.568 4.460 -0.009 0.000 0.281 78 C C 2.860 177.608 174.990 -0.405 0.000 1.336 78 C CA 0.910 59.559 59.018 -0.615 0.000 1.770 78 C CB -1.360 26.006 27.740 -0.625 0.000 1.929 78 C HN 0.774 nan 8.230 nan 0.000 0.509 79 A N -0.572 122.056 122.820 -0.321 0.000 2.251 79 A HA 0.086 4.401 4.320 -0.009 0.000 0.209 79 A C 0.793 178.264 177.584 -0.189 0.000 1.187 79 A CA 0.421 52.328 52.037 -0.218 0.000 0.823 79 A CB -0.128 18.775 19.000 -0.163 0.000 0.846 79 A HN 0.452 nan 8.150 nan 0.000 0.486 80 K N 1.092 121.357 120.400 -0.225 0.000 2.436 80 K HA -0.020 4.295 4.320 -0.009 0.000 0.275 80 K C 0.515 177.040 176.600 -0.126 0.000 0.999 80 K CA 0.042 56.231 56.287 -0.163 0.000 0.980 80 K CB 0.642 33.036 32.500 -0.177 0.000 0.919 80 K HN 0.276 nan 8.250 nan 0.000 0.484 81 D N 2.734 123.083 120.400 -0.085 0.000 2.133 81 D HA -0.201 4.434 4.640 -0.009 0.000 0.192 81 D C 1.450 177.740 176.300 -0.016 0.000 1.001 81 D CA 2.138 56.104 54.000 -0.058 0.000 0.844 81 D CB 0.229 40.998 40.800 -0.051 0.000 0.944 81 D HN 0.582 nan 8.370 nan 0.000 0.447 82 A N 0.229 123.041 122.820 -0.013 0.000 1.969 82 A HA -0.097 4.217 4.320 -0.009 0.000 0.218 82 A C 2.297 179.946 177.584 0.107 0.000 1.169 82 A CA 1.070 53.136 52.037 0.048 0.000 0.635 82 A CB -0.450 18.566 19.000 0.026 0.000 0.810 82 A HN 0.320 nan 8.150 nan 0.000 0.445 83 I N 0.027 120.612 120.570 0.024 0.000 2.233 83 I HA -0.232 3.933 4.170 -0.009 0.000 0.243 83 I C 2.650 178.880 176.117 0.188 0.000 1.093 83 I CA 1.869 63.218 61.300 0.081 0.000 1.380 83 I CB -1.582 36.309 38.000 -0.182 0.000 1.067 83 I HN 0.644 nan 8.210 nan 0.000 0.413 84 Q N 0.639 120.444 119.800 0.009 0.000 2.084 84 Q HA -0.294 4.041 4.340 -0.009 0.000 0.202 84 Q C 2.384 178.322 176.000 -0.104 0.000 0.978 84 Q CA 2.096 57.822 55.803 -0.129 0.000 0.844 84 Q CB -0.369 28.203 28.738 -0.277 0.000 0.898 84 Q HN 0.586 nan 8.270 nan 0.000 0.426 85 H N -0.714 118.315 119.070 -0.068 0.000 2.321 85 H HA -0.207 4.344 4.556 -0.009 0.000 0.300 85 H C 1.750 177.089 175.328 0.017 0.000 1.087 85 H CA 2.114 58.150 56.048 -0.020 0.000 1.319 85 H CB -0.560 29.201 29.762 -0.001 0.000 1.379 85 H HN 0.495 nan 8.280 nan 0.000 0.501 86 Y N -0.002 120.271 120.300 -0.046 0.000 2.081 86 Y HA -0.287 4.261 4.550 -0.004 0.000 0.280 86 Y C 1.872 177.624 175.900 -0.247 0.000 1.163 86 Y CA 2.173 60.163 58.100 -0.182 0.000 1.135 86 Y CB -0.967 37.385 38.460 -0.181 0.000 0.970 86 Y HN 0.235 nan 8.280 nan 0.000 0.498 87 F N -0.223 119.541 119.950 -0.310 0.000 2.102 87 F HA -0.217 4.304 4.527 -0.011 0.000 0.298 87 F C 2.688 178.364 175.800 -0.208 0.000 1.105 87 F CA 2.278 60.077 58.000 -0.335 0.000 1.239 87 F CB -0.746 38.221 39.000 -0.057 0.000 0.991 87 F HN 0.231 nan 8.300 nan 0.000 0.474 88 H N -1.560 117.449 119.070 -0.101 0.000 2.403 88 H HA -0.063 4.488 4.556 -0.008 0.000 0.298 88 H C 1.728 176.930 175.328 -0.210 0.000 1.059 88 H CA 1.029 57.005 56.048 -0.120 0.000 1.363 88 H CB 0.297 30.018 29.762 -0.069 0.000 1.410 88 H HN 0.233 nan 8.280 nan 0.000 0.528 89 Q N -0.199 119.472 119.800 -0.216 0.000 2.471 89 Q HA 0.055 4.390 4.340 -0.009 0.000 0.241 89 Q C 2.400 178.199 176.000 -0.335 0.000 0.886 89 Q CA 0.371 55.991 55.803 -0.305 0.000 0.953 89 Q CB 0.503 28.947 28.738 -0.489 0.000 1.108 89 Q HN 0.240 nan 8.270 nan 0.000 0.575 90 V N 0.945 120.588 119.914 -0.452 0.000 2.374 90 V HA -0.058 4.057 4.120 -0.009 0.000 0.241 90 V C 2.385 178.235 176.094 -0.407 0.000 1.034 90 V CA 1.123 63.212 62.300 -0.351 0.000 1.037 90 V CB -0.465 31.223 31.823 -0.225 0.000 0.682 90 V HN 0.207 nan 8.190 nan 0.000 0.463 91 M N 0.305 119.464 119.600 -0.735 0.000 2.089 91 M HA -0.168 4.307 4.480 -0.009 0.000 0.257 91 M C -0.439 175.678 176.300 -0.304 0.000 1.071 91 M CA 2.507 57.407 55.300 -0.668 0.000 1.096 91 M CB -1.030 30.984 32.600 -0.977 0.000 1.330 91 M HN 0.260 nan 8.290 nan 0.000 0.403 92 P HA -0.162 nan 4.420 nan 0.000 0.222 92 P C 0.824 178.076 177.300 -0.081 0.000 1.147 92 P CA 1.320 64.351 63.100 -0.115 0.000 0.790 92 P CB -0.168 31.472 31.700 -0.099 0.000 0.780 93 E N -0.560 119.580 120.200 -0.101 0.000 2.170 93 E HA -0.017 4.328 4.350 -0.009 0.000 0.191 93 E C 1.607 178.182 176.600 -0.043 0.000 0.981 93 E CA 0.635 56.998 56.400 -0.061 0.000 0.830 93 E CB -0.303 29.361 29.700 -0.061 0.000 0.775 93 E HN 0.154 nan 8.360 nan 0.000 0.470 94 L N 0.507 121.695 121.223 -0.058 0.000 2.575 94 L HA 0.255 4.590 4.340 -0.009 0.000 0.228 94 L C 0.523 177.398 176.870 0.008 0.000 1.075 94 L CA -0.193 54.632 54.840 -0.025 0.000 0.867 94 L CB 1.250 43.291 42.059 -0.029 0.000 1.097 94 L HN 0.049 nan 8.230 nan 0.000 0.485 95 V N -2.602 117.317 119.914 0.009 0.000 2.555 95 V HA 0.324 4.439 4.120 -0.009 0.000 0.302 95 V C 0.683 176.844 176.094 0.110 0.000 1.038 95 V CA -0.507 61.846 62.300 0.088 0.000 0.887 95 V CB 2.239 34.160 31.823 0.163 0.000 0.991 95 V HN 0.268 nan 8.190 nan 0.000 0.434 96 E N 3.747 124.025 120.200 0.130 0.000 2.051 96 E HA 0.102 4.447 4.350 -0.009 0.000 0.189 96 E C 0.667 177.367 176.600 0.168 0.000 0.979 96 E CA 1.185 57.656 56.400 0.119 0.000 0.803 96 E CB 0.310 30.065 29.700 0.091 0.000 0.761 96 E HN 1.067 nan 8.360 nan 0.000 0.451 97 S N -1.332 114.505 115.700 0.227 0.000 2.588 97 S HA 0.547 5.012 4.470 -0.009 0.000 0.269 97 S C -0.861 173.968 174.600 0.382 0.000 1.157 97 S CA -0.894 57.464 58.200 0.263 0.000 0.824 97 S CB 1.400 64.672 63.200 0.119 0.000 1.126 97 S HN 0.294 nan 8.310 nan 0.000 0.464 98 F N -1.305 118.708 119.950 0.104 0.000 2.711 98 F HA 0.887 5.407 4.527 -0.011 0.000 0.313 98 F C -1.216 174.616 175.800 0.054 0.000 1.141 98 F CA -0.912 57.105 58.000 0.029 0.000 0.941 98 F CB 0.954 39.996 39.000 0.071 0.000 1.349 98 F HN 1.004 nan 8.300 nan 0.000 0.464 99 H N -0.016 118.959 119.070 -0.158 0.000 2.954 99 H HA 0.768 5.318 4.556 -0.010 0.000 0.361 99 H C -2.185 173.130 175.328 -0.023 0.000 1.122 99 H CA -0.687 55.250 56.048 -0.186 0.000 1.217 99 H CB 2.157 31.844 29.762 -0.125 0.000 1.776 99 H HN 0.735 nan 8.280 nan 0.000 0.533 100 V N 4.320 124.018 119.914 -0.359 0.000 2.540 100 V HA 0.399 4.514 4.120 -0.009 0.000 0.302 100 V C -0.447 175.510 176.094 -0.228 0.000 1.035 100 V CA -0.668 61.597 62.300 -0.059 0.000 0.873 100 V CB 1.656 33.587 31.823 0.180 0.000 0.992 100 V HN 0.828 nan 8.190 nan 0.000 0.428 101 E N 2.252 122.444 120.200 -0.015 0.000 2.275 101 E HA 0.649 4.994 4.350 -0.009 0.000 0.270 101 E C -0.588 175.926 176.600 -0.144 0.000 0.882 101 E CA -0.462 55.865 56.400 -0.121 0.000 0.758 101 E CB 2.063 31.737 29.700 -0.042 0.000 1.195 101 E HN 0.857 nan 8.360 nan 0.000 0.419 102 T N 0.450 114.809 114.554 -0.326 0.000 2.945 102 T HA 0.648 4.993 4.350 -0.009 0.000 0.286 102 T C -0.756 173.654 174.700 -0.484 0.000 1.025 102 T CA -0.408 61.497 62.100 -0.325 0.000 1.039 102 T CB 0.734 69.335 68.868 -0.446 0.000 1.068 102 T HN 0.361 nan 8.240 nan 0.000 0.497 103 Y N -1.300 118.862 120.300 -0.230 0.000 2.615 103 Y HA 0.488 5.037 4.550 -0.001 0.000 0.341 103 Y C 0.001 175.740 175.900 -0.268 0.000 1.089 103 Y CA -1.168 56.818 58.100 -0.191 0.000 1.049 103 Y CB 2.017 40.431 38.460 -0.078 0.000 1.296 103 Y HN 0.821 nan 8.280 nan 0.000 0.470 104 H N 0.136 119.300 119.070 0.157 0.000 2.472 104 H HA 0.317 4.866 4.556 -0.012 0.000 0.338 104 H C -0.806 174.575 175.328 0.088 0.000 1.133 104 H CA -0.971 55.135 56.048 0.096 0.000 1.216 104 H CB 1.622 31.423 29.762 0.066 0.000 1.497 104 H HN 0.462 nan 8.280 nan 0.000 0.500 105 Q N 2.014 121.929 119.800 0.191 0.000 2.293 105 Q HA 0.265 4.600 4.340 -0.009 0.000 0.251 105 Q C -1.034 175.015 176.000 0.081 0.000 0.930 105 Q CA -0.656 55.202 55.803 0.091 0.000 0.893 105 Q CB 0.839 29.612 28.738 0.057 0.000 1.215 105 Q HN 0.422 nan 8.270 nan 0.000 0.425 106 V N 5.774 125.708 119.914 0.033 0.000 2.350 106 V HA 0.258 4.373 4.120 -0.009 0.000 0.276 106 V C -0.067 176.044 176.094 0.029 0.000 1.028 106 V CA -0.625 61.687 62.300 0.020 0.000 0.860 106 V CB 1.076 32.835 31.823 -0.107 0.000 0.990 106 V HN 0.678 nan 8.190 nan 0.000 0.453 107 I N 4.800 125.416 120.570 0.077 0.000 2.304 107 I HA 0.679 4.844 4.170 -0.009 0.000 0.291 107 I C 0.509 176.689 176.117 0.104 0.000 1.018 107 I CA 0.208 61.549 61.300 0.068 0.000 1.260 107 I CB 0.990 39.025 38.000 0.059 0.000 1.390 107 I HN 0.719 nan 8.210 nan 0.000 0.475 108 A N 0.000 122.865 122.820 0.075 0.000 2.254 108 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 108 A CA 0.000 52.090 52.037 0.088 0.000 0.836 108 A CB 0.000 19.052 19.000 0.086 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486