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 1sau_1_A DATA FIRST_RESID 2 DATA SEQUENCE PELEVKGKKL RLDEDGFLQD WEEWDEEVAE ALAKDTRFSP QPIELTEEHW DATA SEQUENCE KIIRYLRDYF IKYGVAPPVR MLVKHCKKEV RPDCNLQYIY KLFPQGPAKD DATA SEQUENCE ACRIAGLPKP TGCV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.365 177.300 0.108 0.000 1.155 2 P CA 0.000 63.182 63.100 0.136 0.000 0.800 2 P CB 0.000 31.854 31.700 0.256 0.000 0.726 3 E N 0.249 120.511 120.200 0.104 0.000 2.244 3 E HA 0.661 5.020 4.350 0.015 0.000 0.266 3 E C -1.678 174.976 176.600 0.090 0.000 0.914 3 E CA -0.843 55.604 56.400 0.079 0.000 0.794 3 E CB 1.742 31.476 29.700 0.056 0.000 1.210 3 E HN 0.362 nan 8.360 nan 0.000 0.414 4 L N 3.229 124.493 121.223 0.070 0.000 2.404 4 L HA 0.369 4.718 4.340 0.015 0.000 0.272 4 L C -1.169 175.727 176.870 0.044 0.000 0.980 4 L CA -0.375 54.504 54.840 0.065 0.000 0.836 4 L CB 1.651 43.748 42.059 0.064 0.000 1.238 4 L HN 0.475 nan 8.230 nan 0.000 0.408 5 E N 3.977 124.199 120.200 0.036 0.000 2.146 5 E HA 0.496 4.855 4.350 0.015 0.000 0.282 5 E C -1.585 175.025 176.600 0.016 0.000 0.989 5 E CA -0.212 56.202 56.400 0.023 0.000 0.799 5 E CB 1.584 31.295 29.700 0.019 0.000 1.088 5 E HN 0.428 nan 8.360 nan 0.000 0.397 6 V N 5.367 125.287 119.914 0.010 0.000 2.569 6 V HA 0.216 4.345 4.120 0.015 0.000 0.301 6 V C 0.121 176.211 176.094 -0.007 0.000 1.044 6 V CA -0.963 61.337 62.300 -0.000 0.000 0.874 6 V CB 1.617 33.436 31.823 -0.007 0.000 1.002 6 V HN 0.781 nan 8.190 nan 0.000 0.424 7 K N 3.609 124.003 120.400 -0.010 0.000 3.071 7 K HA -0.258 4.071 4.320 0.015 0.000 0.262 7 K C 1.143 177.738 176.600 -0.008 0.000 0.977 7 K CA 0.750 57.029 56.287 -0.012 0.000 0.721 7 K CB -1.375 31.113 32.500 -0.020 0.000 1.293 7 K HN 1.641 nan 8.250 nan 0.000 0.475 8 G N -0.369 108.429 108.800 -0.004 0.000 2.199 8 G HA2 -0.338 3.631 3.960 0.015 0.000 0.254 8 G HA3 -0.338 3.631 3.960 0.015 0.000 0.254 8 G C -0.094 174.806 174.900 0.000 0.000 0.982 8 G CA 0.651 45.750 45.100 -0.002 0.000 0.632 8 G HN 0.320 nan 8.290 nan 0.000 0.529 9 K N 0.705 121.106 120.400 0.001 0.000 2.183 9 K HA 0.448 4.777 4.320 0.015 0.000 0.274 9 K C -0.260 176.346 176.600 0.010 0.000 1.009 9 K CA -0.545 55.744 56.287 0.004 0.000 0.888 9 K CB 1.380 33.882 32.500 0.002 0.000 1.078 9 K HN 0.112 nan 8.250 nan 0.000 0.459 10 K N 3.703 124.110 120.400 0.012 0.000 2.231 10 K HA 0.251 4.580 4.320 0.015 0.000 0.275 10 K C -0.399 176.214 176.600 0.023 0.000 1.105 10 K CA -0.144 56.154 56.287 0.019 0.000 0.931 10 K CB 0.348 32.859 32.500 0.018 0.000 1.296 10 K HN 0.287 nan 8.250 nan 0.000 0.446 11 L N 2.551 123.792 121.223 0.030 0.000 2.334 11 L HA 0.420 4.769 4.340 0.015 0.000 0.277 11 L C 0.494 177.390 176.870 0.043 0.000 1.075 11 L CA -0.859 54.003 54.840 0.036 0.000 0.804 11 L CB 1.158 43.244 42.059 0.046 0.000 1.174 11 L HN 0.489 nan 8.230 nan 0.000 0.438 12 R N 3.356 123.881 120.500 0.043 0.000 2.298 12 R HA 0.539 4.889 4.340 0.015 0.000 0.310 12 R C -1.188 175.143 176.300 0.052 0.000 1.068 12 R CA -0.396 55.733 56.100 0.048 0.000 0.957 12 R CB 0.553 30.880 30.300 0.044 0.000 1.003 12 R HN 0.578 nan 8.270 nan 0.000 0.454 13 L N 3.269 124.520 121.223 0.046 0.000 2.330 13 L HA 0.355 4.704 4.340 0.015 0.000 0.271 13 L C 0.079 176.967 176.870 0.030 0.000 1.013 13 L CA -1.229 53.618 54.840 0.011 0.000 0.816 13 L CB 1.679 43.705 42.059 -0.054 0.000 1.287 13 L HN 0.773 nan 8.230 nan 0.000 0.435 14 D N -0.377 120.036 120.400 0.021 0.000 2.433 14 D HA 0.024 4.673 4.640 0.015 0.000 0.255 14 D C 0.398 176.730 176.300 0.052 0.000 1.226 14 D CA -0.367 53.661 54.000 0.046 0.000 1.015 14 D CB 0.611 41.442 40.800 0.051 0.000 1.091 14 D HN 0.519 nan 8.370 nan 0.000 0.527 15 E N -1.261 119.005 120.200 0.110 0.000 2.511 15 E HA -0.049 4.310 4.350 0.015 0.000 0.196 15 E C 0.186 176.953 176.600 0.279 0.000 1.066 15 E CA 0.364 56.890 56.400 0.210 0.000 0.871 15 E CB 0.104 29.897 29.700 0.155 0.000 0.863 15 E HN 0.378 nan 8.360 nan 0.000 0.520 16 D N -0.612 119.877 120.400 0.148 0.000 2.349 16 D HA 0.061 4.710 4.640 0.015 0.000 0.214 16 D C 1.177 177.327 176.300 -0.249 0.000 1.063 16 D CA 0.539 54.643 54.000 0.174 0.000 0.847 16 D CB 1.121 42.092 40.800 0.284 0.000 0.933 16 D HN 0.285 nan 8.370 nan 0.000 0.513 17 G N 0.851 109.106 108.800 -0.908 0.000 2.175 17 G HA2 -0.256 3.713 3.960 0.015 0.000 0.244 17 G HA3 -0.256 3.713 3.960 0.015 0.000 0.244 17 G C 0.067 174.507 174.900 -0.767 0.000 0.982 17 G CA -0.494 43.572 45.100 -1.724 0.000 0.641 17 G HN 0.192 nan 8.290 nan 0.000 0.527 18 F N 0.000 119.721 119.950 -0.382 0.000 2.399 18 F HA 0.601 5.137 4.527 0.014 0.000 0.342 18 F C 0.786 176.506 175.800 -0.133 0.000 1.106 18 F CA -1.064 56.806 58.000 -0.215 0.000 1.196 18 F CB 1.158 40.054 39.000 -0.173 0.000 1.163 18 F HN 0.047 nan 8.300 nan 0.000 0.547 19 L N 4.283 125.548 121.223 0.070 0.000 2.485 19 L HA 0.111 4.460 4.340 0.015 0.000 0.279 19 L C 1.081 178.057 176.870 0.176 0.000 1.124 19 L CA 0.216 55.121 54.840 0.109 0.000 0.888 19 L CB 0.350 42.497 42.059 0.147 0.000 1.217 19 L HN 0.562 nan 8.230 nan 0.000 0.464 20 Q N 1.759 121.646 119.800 0.145 0.000 2.123 20 Q HA -0.012 4.337 4.340 0.015 0.000 0.199 20 Q C 0.100 176.204 176.000 0.172 0.000 0.966 20 Q CA 1.060 56.967 55.803 0.173 0.000 0.845 20 Q CB 0.008 28.812 28.738 0.110 0.000 0.907 20 Q HN 0.695 nan 8.270 nan 0.000 0.439 21 D N 1.352 121.808 120.400 0.093 0.000 2.934 21 D HA -0.051 4.598 4.640 0.015 0.000 0.237 21 D C 1.213 177.536 176.300 0.038 0.000 1.158 21 D CA -0.153 53.846 54.000 -0.002 0.000 0.971 21 D CB -0.678 40.123 40.800 0.002 0.000 1.123 21 D HN 0.447 nan 8.370 nan 0.000 0.467 22 W N 1.597 122.958 121.300 0.102 0.000 2.392 22 W HA -0.161 4.508 4.660 0.015 0.000 0.279 22 W C 1.146 177.773 176.519 0.180 0.000 1.225 22 W CA 0.516 57.935 57.345 0.124 0.000 1.233 22 W CB -0.421 29.100 29.460 0.102 0.000 1.122 22 W HN 0.083 nan 8.180 nan 0.000 0.561 23 E N 1.219 121.222 120.200 -0.330 0.000 2.409 23 E HA -0.189 4.170 4.350 0.015 0.000 0.198 23 E C 1.145 177.750 176.600 0.008 0.000 1.024 23 E CA 1.044 57.282 56.400 -0.269 0.000 0.861 23 E CB -0.618 28.709 29.700 -0.622 0.000 0.788 23 E HN 0.322 nan 8.360 nan 0.000 0.521 24 E N 0.203 120.439 120.200 0.060 0.000 2.489 24 E HA -0.000 4.359 4.350 0.015 0.000 0.193 24 E C -0.041 176.670 176.600 0.184 0.000 1.057 24 E CA -0.250 56.203 56.400 0.089 0.000 0.866 24 E CB -0.306 29.422 29.700 0.046 0.000 0.916 24 E HN 0.302 nan 8.360 nan 0.000 0.500 25 W N 3.408 124.766 121.300 0.097 0.000 2.158 25 W HA 0.057 4.726 4.660 0.014 0.000 0.339 25 W C 0.090 176.676 176.519 0.112 0.000 1.294 25 W CA 0.476 57.890 57.345 0.116 0.000 1.231 25 W CB 0.511 30.067 29.460 0.160 0.000 1.143 25 W HN -0.022 nan 8.180 nan 0.000 0.571 26 D N 1.005 121.029 120.400 -0.626 0.000 2.768 26 D HA 0.107 4.756 4.640 0.015 0.000 0.327 26 D C 0.177 175.804 176.300 -1.121 0.000 1.302 26 D CA -0.567 52.984 54.000 -0.748 0.000 0.897 26 D CB 0.542 41.180 40.800 -0.270 0.000 1.420 26 D HN 0.464 nan 8.370 nan 0.000 0.494 27 E N -0.664 119.158 120.200 -0.630 0.000 2.153 27 E HA -0.130 4.229 4.350 0.015 0.000 0.194 27 E C 0.951 177.461 176.600 -0.149 0.000 0.988 27 E CA 1.207 57.427 56.400 -0.301 0.000 0.811 27 E CB 0.039 29.585 29.700 -0.257 0.000 0.746 27 E HN 0.424 nan 8.360 nan 0.000 0.466 28 E N 0.115 120.203 120.200 -0.185 0.000 2.107 28 E HA -0.108 4.252 4.350 0.015 0.000 0.191 28 E C 2.060 178.597 176.600 -0.106 0.000 0.982 28 E CA 0.567 56.908 56.400 -0.099 0.000 0.809 28 E CB -0.018 29.632 29.700 -0.083 0.000 0.756 28 E HN 0.037 nan 8.360 nan 0.000 0.459 29 V N 1.117 120.911 119.914 -0.201 0.000 2.343 29 V HA -0.273 3.857 4.120 0.015 0.000 0.247 29 V C 2.249 178.293 176.094 -0.083 0.000 1.051 29 V CA 1.756 63.971 62.300 -0.142 0.000 1.036 29 V CB -0.912 30.817 31.823 -0.156 0.000 0.654 29 V HN 0.341 nan 8.190 nan 0.000 0.451 30 A N 0.301 123.020 122.820 -0.168 0.000 1.883 30 A HA -0.296 4.033 4.320 0.015 0.000 0.217 30 A C 2.218 179.840 177.584 0.064 0.000 1.186 30 A CA 2.236 54.337 52.037 0.106 0.000 0.624 30 A CB -0.562 18.574 19.000 0.227 0.000 0.822 30 A HN 0.579 nan 8.150 nan 0.000 0.444 31 E N 0.360 120.598 120.200 0.063 0.000 2.085 31 E HA -0.099 4.260 4.350 0.015 0.000 0.194 31 E C 1.985 178.597 176.600 0.021 0.000 0.994 31 E CA 1.809 58.240 56.400 0.051 0.000 0.801 31 E CB -0.540 29.198 29.700 0.064 0.000 0.743 31 E HN 0.470 nan 8.360 nan 0.000 0.453 32 A N 0.438 123.267 122.820 0.015 0.000 1.902 32 A HA -0.140 4.189 4.320 0.015 0.000 0.217 32 A C 2.361 179.962 177.584 0.028 0.000 1.181 32 A CA 1.589 53.637 52.037 0.019 0.000 0.623 32 A CB -0.809 18.201 19.000 0.016 0.000 0.818 32 A HN 0.352 nan 8.150 nan 0.000 0.443 33 L N -0.810 120.432 121.223 0.030 0.000 2.046 33 L HA -0.181 4.168 4.340 0.015 0.000 0.208 33 L C 3.053 179.927 176.870 0.007 0.000 1.077 33 L CA 1.060 55.911 54.840 0.018 0.000 0.747 33 L CB -0.488 41.581 42.059 0.017 0.000 0.896 33 L HN 0.424 nan 8.230 nan 0.000 0.432 34 A N -0.703 122.117 122.820 0.000 0.000 2.019 34 A HA -0.141 4.188 4.320 0.015 0.000 0.219 34 A C 2.022 179.595 177.584 -0.019 0.000 1.164 34 A CA 1.382 53.405 52.037 -0.022 0.000 0.644 34 A CB -0.154 18.809 19.000 -0.062 0.000 0.805 34 A HN 0.170 nan 8.150 nan 0.000 0.449 35 K N 0.344 120.742 120.400 -0.003 0.000 2.387 35 K HA 0.069 4.398 4.320 0.015 0.000 0.198 35 K C -0.446 176.166 176.600 0.019 0.000 1.022 35 K CA -0.057 56.230 56.287 -0.001 0.000 1.128 35 K CB 0.011 32.510 32.500 -0.003 0.000 0.853 35 K HN 0.345 nan 8.250 nan 0.000 0.523 36 D N 2.067 122.495 120.400 0.046 0.000 2.435 36 D HA -0.013 4.636 4.640 0.015 0.000 0.230 36 D C 0.862 177.207 176.300 0.075 0.000 1.215 36 D CA 0.114 54.167 54.000 0.089 0.000 0.947 36 D CB 0.689 41.596 40.800 0.178 0.000 1.048 36 D HN 0.145 nan 8.370 nan 0.000 0.512 37 T N 0.683 115.244 114.554 0.012 0.000 3.113 37 T HA -0.060 4.299 4.350 0.015 0.000 0.263 37 T C 1.661 176.303 174.700 -0.097 0.000 1.143 37 T CA 0.382 62.467 62.100 -0.025 0.000 1.090 37 T CB -0.035 68.815 68.868 -0.029 0.000 0.922 37 T HN 0.290 nan 8.240 nan 0.000 0.521 38 R N -0.137 120.255 120.500 -0.180 0.000 2.189 38 R HA 0.108 4.457 4.340 0.015 0.000 0.223 38 R C 0.820 176.686 176.300 -0.723 0.000 1.092 38 R CA 1.167 56.968 56.100 -0.498 0.000 0.989 38 R CB -0.246 29.629 30.300 -0.708 0.000 0.876 38 R HN 0.502 nan 8.270 nan 0.000 0.457 39 F N -1.491 118.449 119.950 -0.017 0.000 2.746 39 F HA 0.288 4.824 4.527 0.016 0.000 0.320 39 F C 0.176 175.961 175.800 -0.025 0.000 1.097 39 F CA -0.439 57.548 58.000 -0.023 0.000 1.195 39 F CB 1.206 40.175 39.000 -0.051 0.000 1.056 39 F HN -0.244 nan 8.300 nan 0.000 0.562 40 S N 0.694 116.445 115.700 0.085 0.000 2.543 40 S HA 0.357 4.836 4.470 0.015 0.000 0.273 40 S C -2.434 172.177 174.600 0.018 0.000 1.152 40 S CA -0.960 57.273 58.200 0.054 0.000 0.910 40 S CB 1.712 64.942 63.200 0.050 0.000 1.105 40 S HN -0.108 nan 8.310 nan 0.000 0.465 41 P HA 0.147 nan 4.420 nan 0.000 0.255 41 P C -0.255 177.047 177.300 0.004 0.000 1.248 41 P CA 0.294 63.397 63.100 0.004 0.000 0.807 41 P CB 0.093 31.797 31.700 0.008 0.000 1.150 42 Q N 1.323 121.127 119.800 0.008 0.000 3.244 42 Q HA 0.289 4.638 4.340 0.015 0.000 0.249 42 Q C -2.535 173.459 176.000 -0.010 0.000 0.951 42 Q CA -2.124 53.679 55.803 -0.001 0.000 0.740 42 Q CB 1.533 30.274 28.738 0.006 0.000 1.334 42 Q HN 0.044 nan 8.270 nan 0.000 0.448 43 P HA 0.022 nan 4.420 nan 0.000 0.268 43 P C -0.429 176.836 177.300 -0.058 0.000 1.208 43 P CA 0.435 63.519 63.100 -0.027 0.000 0.777 43 P CB 0.963 32.650 31.700 -0.022 0.000 0.875 44 I N 1.067 121.581 120.570 -0.093 0.000 2.378 44 I HA 0.209 4.389 4.170 0.015 0.000 0.291 44 I C 0.935 176.923 176.117 -0.214 0.000 0.992 44 I CA -0.735 60.455 61.300 -0.182 0.000 1.154 44 I CB 1.486 39.331 38.000 -0.258 0.000 1.315 44 I HN 0.355 nan 8.210 nan 0.000 0.448 45 E N 7.832 127.901 120.200 -0.218 0.000 2.003 45 E HA 0.252 4.611 4.350 0.015 0.000 0.279 45 E C -0.868 175.519 176.600 -0.355 0.000 1.132 45 E CA -0.538 55.750 56.400 -0.186 0.000 0.888 45 E CB 0.523 30.163 29.700 -0.100 0.000 1.056 45 E HN 0.518 nan 8.360 nan 0.000 0.399 46 L N 4.355 125.373 121.223 -0.341 0.000 2.453 46 L HA 0.171 4.521 4.340 0.015 0.000 0.272 46 L C 0.914 177.741 176.870 -0.071 0.000 1.182 46 L CA -0.041 54.536 54.840 -0.437 0.000 0.858 46 L CB 0.628 42.549 42.059 -0.230 0.000 1.120 46 L HN 0.609 nan 8.230 nan 0.000 0.474 47 T N -2.268 112.353 114.554 0.112 0.000 2.910 47 T HA 0.257 4.616 4.350 0.015 0.000 0.287 47 T C 0.866 175.784 174.700 0.363 0.000 1.050 47 T CA -0.458 61.807 62.100 0.275 0.000 1.011 47 T CB 1.603 70.637 68.868 0.278 0.000 1.195 47 T HN 0.754 nan 8.240 nan 0.000 0.540 48 E N 0.528 120.897 120.200 0.281 0.000 2.130 48 E HA -0.264 4.095 4.350 0.015 0.000 0.196 48 E C 1.540 178.310 176.600 0.282 0.000 0.998 48 E CA 1.703 58.273 56.400 0.283 0.000 0.806 48 E CB -0.391 29.415 29.700 0.177 0.000 0.738 48 E HN 0.813 nan 8.360 nan 0.000 0.459 49 E N 0.233 120.557 120.200 0.205 0.000 2.047 49 E HA -0.190 4.169 4.350 0.015 0.000 0.191 49 E C 2.047 178.716 176.600 0.115 0.000 0.987 49 E CA 1.457 57.936 56.400 0.132 0.000 0.799 49 E CB -0.217 29.519 29.700 0.060 0.000 0.752 49 E HN 0.511 nan 8.360 nan 0.000 0.449 50 H N -0.619 118.482 119.070 0.052 0.000 2.352 50 H HA -0.148 4.417 4.556 0.015 0.000 0.299 50 H C 1.593 176.976 175.328 0.092 0.000 1.097 50 H CA 1.662 57.700 56.048 -0.017 0.000 1.311 50 H CB -0.334 29.263 29.762 -0.274 0.000 1.377 50 H HN 0.260 nan 8.280 nan 0.000 0.504 51 W N 1.364 122.848 121.300 0.306 0.000 2.402 51 W HA -0.070 4.598 4.660 0.013 0.000 0.286 51 W C 2.242 178.912 176.519 0.252 0.000 1.221 51 W CA 0.746 58.248 57.345 0.263 0.000 1.257 51 W CB 0.113 29.690 29.460 0.195 0.000 1.120 51 W HN 0.091 nan 8.180 nan 0.000 0.551 52 K N 0.020 120.694 120.400 0.456 0.000 2.057 52 K HA -0.184 4.145 4.320 0.015 0.000 0.207 52 K C 1.668 178.503 176.600 0.390 0.000 1.049 52 K CA 1.618 58.138 56.287 0.388 0.000 0.931 52 K CB -0.506 32.168 32.500 0.290 0.000 0.714 52 K HN 0.220 nan 8.250 nan 0.000 0.440 53 I N 0.796 121.570 120.570 0.341 0.000 2.202 53 I HA -0.262 3.917 4.170 0.015 0.000 0.242 53 I C 2.198 178.441 176.117 0.209 0.000 1.091 53 I CA 1.168 62.643 61.300 0.291 0.000 1.368 53 I CB -0.230 37.948 38.000 0.297 0.000 1.058 53 I HN 0.093 nan 8.210 nan 0.000 0.410 54 I N 0.458 121.142 120.570 0.191 0.000 2.226 54 I HA -0.295 3.884 4.170 0.015 0.000 0.245 54 I C 2.721 178.947 176.117 0.182 0.000 1.100 54 I CA 1.476 62.824 61.300 0.080 0.000 1.374 54 I CB -0.372 37.572 38.000 -0.094 0.000 1.057 54 I HN 0.126 nan 8.210 nan 0.000 0.413 55 R N -0.459 120.260 120.500 0.365 0.000 2.081 55 R HA -0.224 4.125 4.340 0.015 0.000 0.235 55 R C 2.389 178.794 176.300 0.175 0.000 1.131 55 R CA 1.786 58.087 56.100 0.335 0.000 0.960 55 R CB -0.570 29.971 30.300 0.401 0.000 0.856 55 R HN 0.341 nan 8.270 nan 0.000 0.436 56 Y N 1.316 121.634 120.300 0.030 0.000 2.145 56 Y HA -0.195 4.363 4.550 0.013 0.000 0.286 56 Y C 1.885 177.749 175.900 -0.061 0.000 1.145 56 Y CA 1.493 59.512 58.100 -0.136 0.000 1.148 56 Y CB -0.249 37.919 38.460 -0.486 0.000 0.981 56 Y HN -0.037 nan 8.280 nan 0.000 0.507 57 L N -0.300 120.880 121.223 -0.073 0.000 2.017 57 L HA -0.230 4.119 4.340 0.015 0.000 0.208 57 L C 2.674 179.447 176.870 -0.163 0.000 1.073 57 L CA 1.721 56.457 54.840 -0.173 0.000 0.745 57 L CB -0.494 41.479 42.059 -0.143 0.000 0.894 57 L HN 0.144 nan 8.230 nan 0.000 0.432 58 R N 0.697 121.096 120.500 -0.167 0.000 2.073 58 R HA -0.231 4.118 4.340 0.015 0.000 0.234 58 R C 1.868 178.123 176.300 -0.075 0.000 1.134 58 R CA 2.192 58.178 56.100 -0.188 0.000 0.952 58 R CB -0.709 29.392 30.300 -0.330 0.000 0.850 58 R HN 0.358 nan 8.270 nan 0.000 0.433 59 D N -1.340 119.005 120.400 -0.092 0.000 2.144 59 D HA -0.224 4.425 4.640 0.015 0.000 0.199 59 D C 1.809 177.995 176.300 -0.190 0.000 0.984 59 D CA 1.302 55.232 54.000 -0.116 0.000 0.834 59 D CB -0.229 40.515 40.800 -0.093 0.000 0.955 59 D HN 0.423 nan 8.370 nan 0.000 0.465 60 Y N -0.603 119.479 120.300 -0.363 0.000 2.145 60 Y HA -0.214 4.344 4.550 0.013 0.000 0.286 60 Y C 1.968 177.773 175.900 -0.158 0.000 1.145 60 Y CA 1.779 59.707 58.100 -0.287 0.000 1.148 60 Y CB -0.438 37.780 38.460 -0.402 0.000 0.981 60 Y HN 0.078 nan 8.280 nan 0.000 0.507 61 F N 0.442 120.372 119.950 -0.032 0.000 2.126 61 F HA -0.267 4.269 4.527 0.014 0.000 0.299 61 F C 1.928 177.576 175.800 -0.253 0.000 1.096 61 F CA 1.405 59.327 58.000 -0.129 0.000 1.255 61 F CB -0.564 38.298 39.000 -0.230 0.000 0.997 61 F HN 0.025 nan 8.300 nan 0.000 0.479 62 I N 0.781 121.124 120.570 -0.379 0.000 2.286 62 I HA -0.259 3.920 4.170 0.015 0.000 0.248 62 I C 2.402 178.230 176.117 -0.482 0.000 1.115 62 I CA 1.472 62.500 61.300 -0.454 0.000 1.392 62 I CB -1.406 36.488 38.000 -0.177 0.000 1.065 62 I HN 0.254 nan 8.210 nan 0.000 0.418 63 K N 0.238 120.288 120.400 -0.584 0.000 2.155 63 K HA -0.140 4.190 4.320 0.015 0.000 0.203 63 K C 1.375 177.376 176.600 -0.998 0.000 1.052 63 K CA 1.351 57.133 56.287 -0.841 0.000 0.948 63 K CB 0.071 31.899 32.500 -1.121 0.000 0.728 63 K HN 0.332 nan 8.250 nan 0.000 0.448 64 Y N -1.523 118.541 120.300 -0.393 0.000 2.527 64 Y HA 0.257 4.815 4.550 0.012 0.000 0.247 64 Y C 1.168 176.888 175.900 -0.300 0.000 1.138 64 Y CA -0.246 57.647 58.100 -0.345 0.000 1.228 64 Y CB 1.518 39.712 38.460 -0.443 0.000 1.252 64 Y HN 0.245 nan 8.280 nan 0.000 0.531 65 G N 1.021 109.597 108.800 -0.373 0.000 2.220 65 G HA2 -0.310 3.659 3.960 0.015 0.000 0.269 65 G HA3 -0.310 3.659 3.960 0.015 0.000 0.269 65 G C -0.107 174.685 174.900 -0.180 0.000 0.977 65 G CA 0.619 45.438 45.100 -0.468 0.000 0.634 65 G HN 0.329 nan 8.290 nan 0.000 0.539 66 V N -0.333 119.632 119.914 0.084 0.000 3.130 66 V HA 0.866 4.995 4.120 0.015 0.000 0.310 66 V C 0.473 176.776 176.094 0.348 0.000 1.158 66 V CA 0.026 62.465 62.300 0.232 0.000 1.029 66 V CB 1.862 33.760 31.823 0.125 0.000 1.057 66 V HN 1.647 nan 8.190 nan 0.000 0.436 67 A N 5.881 128.799 122.820 0.163 0.000 2.483 67 A HA 0.592 4.921 4.320 0.015 0.000 0.238 67 A C -2.416 175.131 177.584 -0.061 0.000 1.070 67 A CA -0.733 51.314 52.037 0.017 0.000 0.770 67 A CB -0.274 18.665 19.000 -0.101 0.000 1.008 67 A HN 0.693 nan 8.150 nan 0.000 0.497 68 P HA 0.276 nan 4.420 nan 0.000 0.277 68 P C -2.728 174.393 177.300 -0.298 0.000 1.240 68 P CA -1.503 61.156 63.100 -0.735 0.000 0.798 68 P CB 0.099 31.091 31.700 -1.179 0.000 0.979 69 P HA -0.008 nan 4.420 nan 0.000 0.272 69 P C 1.192 178.439 177.300 -0.089 0.000 1.230 69 P CA -0.072 62.967 63.100 -0.102 0.000 0.788 69 P CB 0.565 32.231 31.700 -0.056 0.000 0.949 70 V N 2.150 122.032 119.914 -0.052 0.000 2.392 70 V HA -0.257 3.872 4.120 0.015 0.000 0.249 70 V C 2.882 178.970 176.094 -0.011 0.000 1.059 70 V CA 2.268 64.552 62.300 -0.027 0.000 1.051 70 V CB -1.273 30.553 31.823 0.004 0.000 0.658 70 V HN 0.688 nan 8.190 nan 0.000 0.455 71 R N -0.416 120.079 120.500 -0.009 0.000 2.113 71 R HA -0.236 4.113 4.340 0.015 0.000 0.244 71 R C 2.286 178.587 176.300 0.002 0.000 1.142 71 R CA 2.116 58.216 56.100 0.001 0.000 0.953 71 R CB -0.215 30.085 30.300 0.001 0.000 0.860 71 R HN 0.320 nan 8.270 nan 0.000 0.438 72 M N 0.200 119.798 119.600 -0.004 0.000 2.200 72 M HA -0.104 4.385 4.480 0.015 0.000 0.265 72 M C 2.228 178.532 176.300 0.007 0.000 1.066 72 M CA 0.867 56.184 55.300 0.029 0.000 1.127 72 M CB -0.966 31.658 32.600 0.040 0.000 1.379 72 M HN 0.247 nan 8.290 nan 0.000 0.420 73 L N 0.302 121.531 121.223 0.009 0.000 2.042 73 L HA -0.124 4.225 4.340 0.015 0.000 0.210 73 L C 2.311 179.175 176.870 -0.010 0.000 1.076 73 L CA 1.582 56.423 54.840 0.003 0.000 0.749 73 L CB -0.846 41.212 42.059 -0.002 0.000 0.893 73 L HN 0.031 nan 8.230 nan 0.000 0.432 74 V N -0.131 119.785 119.914 0.003 0.000 2.343 74 V HA -0.320 3.809 4.120 0.015 0.000 0.247 74 V C 2.653 178.736 176.094 -0.019 0.000 1.051 74 V CA 2.094 64.400 62.300 0.009 0.000 1.036 74 V CB -0.727 31.109 31.823 0.021 0.000 0.654 74 V HN 0.535 nan 8.190 nan 0.000 0.451 75 K N -0.365 120.021 120.400 -0.023 0.000 2.009 75 K HA -0.301 4.028 4.320 0.015 0.000 0.210 75 K C 2.270 178.823 176.600 -0.079 0.000 1.049 75 K CA 2.343 58.610 56.287 -0.033 0.000 0.929 75 K CB -0.323 32.175 32.500 -0.004 0.000 0.714 75 K HN 0.617 nan 8.250 nan 0.000 0.440 76 H N 0.043 118.962 119.070 -0.251 0.000 2.321 76 H HA -0.119 4.444 4.556 0.013 0.000 0.300 76 H C 2.060 177.266 175.328 -0.203 0.000 1.087 76 H CA 2.295 58.119 56.048 -0.373 0.000 1.319 76 H CB -0.474 28.716 29.762 -0.954 0.000 1.379 76 H HN 0.310 nan 8.280 nan 0.000 0.501 77 C N 0.793 120.003 119.300 -0.150 0.000 2.413 77 C HA -0.109 4.360 4.460 0.015 0.000 0.276 77 C C 2.556 177.469 174.990 -0.127 0.000 1.236 77 C CA 1.339 60.295 59.018 -0.103 0.000 1.735 77 C CB -0.688 27.061 27.740 0.016 0.000 2.031 77 C HN 0.614 nan 8.230 nan 0.000 0.474 78 K N 0.560 120.898 120.400 -0.104 0.000 2.211 78 K HA -0.142 4.187 4.320 0.015 0.000 0.204 78 K C 2.005 178.532 176.600 -0.122 0.000 1.047 78 K CA 1.077 57.306 56.287 -0.098 0.000 0.935 78 K CB -0.055 32.404 32.500 -0.069 0.000 0.728 78 K HN 0.458 nan 8.250 nan 0.000 0.452 79 K N 0.173 120.468 120.400 -0.176 0.000 2.314 79 K HA 0.003 4.332 4.320 0.015 0.000 0.198 79 K C 1.092 177.571 176.600 -0.203 0.000 1.045 79 K CA 0.837 57.018 56.287 -0.177 0.000 0.988 79 K CB 0.594 32.983 32.500 -0.186 0.000 0.783 79 K HN 0.129 nan 8.250 nan 0.000 0.484 80 E N -0.561 119.480 120.200 -0.265 0.000 2.568 80 E HA 0.066 4.425 4.350 0.015 0.000 0.220 80 E C 1.601 178.143 176.600 -0.097 0.000 0.869 80 E CA 0.229 56.508 56.400 -0.202 0.000 1.268 80 E CB 0.830 30.337 29.700 -0.321 0.000 1.252 80 E HN -0.084 nan 8.360 nan 0.000 0.606 81 V N 1.243 121.101 119.914 -0.092 0.000 2.784 81 V HA 0.234 4.363 4.120 0.015 0.000 0.231 81 V C 0.624 176.669 176.094 -0.082 0.000 1.128 81 V CA 0.609 62.887 62.300 -0.036 0.000 1.178 81 V CB 0.295 32.131 31.823 0.022 0.000 0.943 81 V HN 0.126 nan 8.190 nan 0.000 0.500 82 R N 0.190 120.614 120.500 -0.127 0.000 2.604 82 R HA 0.337 4.686 4.340 0.015 0.000 0.261 82 R C -2.856 173.360 176.300 -0.141 0.000 1.080 82 R CA -1.334 54.671 56.100 -0.159 0.000 0.917 82 R CB 1.264 31.405 30.300 -0.265 0.000 1.252 82 R HN -0.021 nan 8.270 nan 0.000 0.456 83 P HA -0.137 nan 4.420 nan 0.000 0.223 83 P C 0.034 177.285 177.300 -0.083 0.000 1.151 83 P CA 1.174 64.223 63.100 -0.085 0.000 0.787 83 P CB 0.093 31.754 31.700 -0.066 0.000 0.788 84 D N -1.518 118.817 120.400 -0.107 0.000 2.325 84 D HA -0.020 4.630 4.640 0.015 0.000 0.225 84 D C 0.227 176.463 176.300 -0.106 0.000 1.096 84 D CA -0.598 53.345 54.000 -0.095 0.000 0.844 84 D CB -1.586 39.156 40.800 -0.097 0.000 0.925 84 D HN -0.010 nan 8.370 nan 0.000 0.513 85 C N 2.269 121.495 119.300 -0.123 0.000 2.642 85 C HA 0.336 4.805 4.460 0.015 0.000 0.420 85 C C 0.331 175.328 174.990 0.012 0.000 1.349 85 C CA -0.208 58.762 59.018 -0.081 0.000 1.821 85 C CB -1.366 26.340 27.740 -0.057 0.000 2.637 85 C HN 0.661 nan 8.230 nan 0.000 0.605 86 N N 3.284 122.035 118.700 0.085 0.000 3.204 86 N HA 0.299 5.048 4.740 0.015 0.000 0.285 86 N C 0.198 175.796 175.510 0.146 0.000 1.536 86 N CA -0.889 52.214 53.050 0.089 0.000 0.832 86 N CB 0.231 38.755 38.487 0.061 0.000 1.645 86 N HN 0.371 nan 8.380 nan 0.000 0.586 87 L N -0.319 120.982 121.223 0.129 0.000 2.093 87 L HA -0.079 4.270 4.340 0.015 0.000 0.208 87 L C 2.165 179.176 176.870 0.235 0.000 1.085 87 L CA 1.450 56.403 54.840 0.187 0.000 0.755 87 L CB -0.504 41.633 42.059 0.129 0.000 0.904 87 L HN 0.601 nan 8.230 nan 0.000 0.435 88 Q N -1.003 118.883 119.800 0.144 0.000 2.112 88 Q HA -0.281 4.068 4.340 0.015 0.000 0.206 88 Q C 2.099 178.212 176.000 0.188 0.000 0.987 88 Q CA 2.077 57.961 55.803 0.136 0.000 0.858 88 Q CB -0.242 28.553 28.738 0.095 0.000 0.905 88 Q HN 0.418 nan 8.270 nan 0.000 0.420 89 Y N 0.652 121.001 120.300 0.081 0.000 2.200 89 Y HA -0.170 4.389 4.550 0.016 0.000 0.290 89 Y C 1.866 177.808 175.900 0.071 0.000 1.137 89 Y CA 1.142 59.273 58.100 0.053 0.000 1.163 89 Y CB -0.027 38.446 38.460 0.021 0.000 0.988 89 Y HN 0.046 nan 8.280 nan 0.000 0.518 90 I N -1.271 119.412 120.570 0.189 0.000 2.208 90 I HA -0.377 3.802 4.170 0.015 0.000 0.245 90 I C 1.639 177.804 176.117 0.081 0.000 1.097 90 I CA 1.522 62.907 61.300 0.142 0.000 1.363 90 I CB -0.461 37.633 38.000 0.157 0.000 1.051 90 I HN 0.177 nan 8.210 nan 0.000 0.413 91 Y N 0.656 120.975 120.300 0.032 0.000 2.373 91 Y HA -0.166 4.393 4.550 0.015 0.000 0.293 91 Y C 2.514 178.383 175.900 -0.051 0.000 1.129 91 Y CA 1.175 59.289 58.100 0.025 0.000 1.226 91 Y CB -0.259 38.215 38.460 0.023 0.000 1.000 91 Y HN 0.064 nan 8.280 nan 0.000 0.549 92 K N 0.486 120.872 120.400 -0.023 0.000 2.057 92 K HA -0.165 4.164 4.320 0.015 0.000 0.207 92 K C 1.802 178.246 176.600 -0.260 0.000 1.049 92 K CA 1.359 57.549 56.287 -0.163 0.000 0.931 92 K CB -0.351 31.959 32.500 -0.317 0.000 0.714 92 K HN 0.327 nan 8.250 nan 0.000 0.440 93 L N -0.338 120.630 121.223 -0.426 0.000 2.056 93 L HA -0.061 4.288 4.340 0.015 0.000 0.207 93 L C 0.500 177.023 176.870 -0.579 0.000 1.078 93 L CA 0.895 55.346 54.840 -0.648 0.000 0.749 93 L CB -0.000 41.491 42.059 -0.946 0.000 0.901 93 L HN 0.048 nan 8.230 nan 0.000 0.433 94 F N -0.210 119.671 119.950 -0.115 0.000 2.564 94 F HA 0.290 4.825 4.527 0.014 0.000 0.368 94 F C -1.579 174.123 175.800 -0.163 0.000 1.127 94 F CA -1.755 56.173 58.000 -0.120 0.000 1.170 94 F CB 0.855 39.745 39.000 -0.183 0.000 1.397 94 F HN -0.188 nan 8.300 nan 0.000 0.493 95 P HA -0.172 nan 4.420 nan 0.000 0.220 95 P C 0.637 178.006 177.300 0.115 0.000 1.148 95 P CA 1.384 64.533 63.100 0.082 0.000 0.803 95 P CB 0.322 32.056 31.700 0.057 0.000 0.782 96 Q N -0.468 119.363 119.800 0.052 0.000 2.403 96 Q HA 0.329 4.678 4.340 0.015 0.000 0.203 96 Q C 0.831 176.799 176.000 -0.053 0.000 0.932 96 Q CA 0.278 56.118 55.803 0.061 0.000 0.945 96 Q CB 0.148 28.920 28.738 0.057 0.000 1.045 96 Q HN 0.220 nan 8.270 nan 0.000 0.511 97 G N 1.398 109.965 108.800 -0.389 0.000 2.603 97 G HA2 -0.173 3.796 3.960 0.015 0.000 0.686 97 G HA3 -0.173 3.796 3.960 0.015 0.000 0.686 97 G C -2.496 172.140 174.900 -0.440 0.000 1.286 97 G CA -0.593 43.992 45.100 -0.858 0.000 0.871 97 G HN -0.081 nan 8.290 nan 0.000 0.568 98 P HA 0.009 nan 4.420 nan 0.000 0.219 98 P C 1.892 179.046 177.300 -0.244 0.000 1.150 98 P CA 2.539 65.435 63.100 -0.340 0.000 0.814 98 P CB -0.010 31.552 31.700 -0.231 0.000 0.787 99 A N 0.677 123.419 122.820 -0.130 0.000 1.840 99 A HA -0.129 4.200 4.320 0.015 0.000 0.214 99 A C 2.378 180.007 177.584 0.074 0.000 1.198 99 A CA 2.030 54.048 52.037 -0.031 0.000 0.608 99 A CB -1.068 17.927 19.000 -0.008 0.000 0.839 99 A HN 0.068 nan 8.150 nan 0.000 0.443 100 K N -0.358 120.073 120.400 0.051 0.000 2.155 100 K HA -0.079 4.251 4.320 0.015 0.000 0.203 100 K C 0.976 177.523 176.600 -0.089 0.000 1.052 100 K CA 1.896 58.234 56.287 0.085 0.000 0.948 100 K CB -0.112 32.435 32.500 0.078 0.000 0.728 100 K HN 0.417 nan 8.250 nan 0.000 0.448 101 D N -0.995 119.339 120.400 -0.110 0.000 2.652 101 D HA 0.180 4.829 4.640 0.015 0.000 0.261 101 D C 1.678 177.840 176.300 -0.229 0.000 1.024 101 D CA 1.327 55.267 54.000 -0.101 0.000 0.958 101 D CB -0.387 40.460 40.800 0.079 0.000 1.113 101 D HN 0.153 nan 8.370 nan 0.000 0.471 102 A N 0.469 122.983 122.820 -0.510 0.000 1.873 102 A HA -0.153 4.176 4.320 0.015 0.000 0.215 102 A C 2.441 179.754 177.584 -0.452 0.000 1.186 102 A CA 1.379 52.897 52.037 -0.866 0.000 0.616 102 A CB -1.027 17.139 19.000 -1.390 0.000 0.823 102 A HN 0.363 nan 8.150 nan 0.000 0.442 103 C N -1.214 117.902 119.300 -0.306 0.000 2.425 103 C HA -0.044 4.426 4.460 0.015 0.000 0.277 103 C C 2.801 177.677 174.990 -0.190 0.000 1.280 103 C CA 1.151 60.051 59.018 -0.196 0.000 1.744 103 C CB -1.316 26.398 27.740 -0.043 0.000 1.989 103 C HN 0.717 nan 8.230 nan 0.000 0.491 104 R N 0.841 121.148 120.500 -0.322 0.000 2.073 104 R HA -0.088 4.261 4.340 0.015 0.000 0.234 104 R C 1.964 178.077 176.300 -0.311 0.000 1.134 104 R CA 1.719 57.433 56.100 -0.643 0.000 0.952 104 R CB -0.327 29.354 30.300 -1.030 0.000 0.850 104 R HN 0.482 nan 8.270 nan 0.000 0.433 105 I N 0.734 121.182 120.570 -0.204 0.000 2.394 105 I HA -0.159 4.021 4.170 0.015 0.000 0.251 105 I C 2.107 178.268 176.117 0.074 0.000 1.136 105 I CA 1.024 62.301 61.300 -0.039 0.000 1.425 105 I CB -0.182 37.810 38.000 -0.013 0.000 1.079 105 I HN 0.282 nan 8.210 nan 0.000 0.425 106 A N 0.461 123.189 122.820 -0.154 0.000 2.235 106 A HA 0.248 4.577 4.320 0.015 0.000 0.208 106 A C 1.834 178.921 177.584 -0.829 0.000 1.172 106 A CA 0.771 52.561 52.037 -0.411 0.000 0.786 106 A CB -0.818 17.938 19.000 -0.407 0.000 0.804 106 A HN 0.570 nan 8.150 nan 0.000 0.479 107 G N -1.570 106.981 108.800 -0.415 0.000 2.147 107 G HA2 -0.188 3.781 3.960 0.015 0.000 0.244 107 G HA3 -0.188 3.781 3.960 0.015 0.000 0.244 107 G C -0.117 174.605 174.900 -0.295 0.000 1.005 107 G CA 0.261 45.199 45.100 -0.270 0.000 0.713 107 G HN 0.351 nan 8.290 nan 0.000 0.515 108 L N 0.839 121.801 121.223 -0.436 0.000 2.417 108 L HA 0.393 4.742 4.340 0.015 0.000 0.268 108 L C -0.071 176.655 176.870 -0.240 0.000 1.158 108 L CA -1.382 53.046 54.840 -0.688 0.000 0.819 108 L CB 0.710 42.304 42.059 -0.775 0.000 1.112 108 L HN -0.029 nan 8.230 nan 0.000 0.458 109 P HA -0.027 nan 4.420 nan 0.000 0.231 109 P C -0.310 176.915 177.300 -0.126 0.000 1.168 109 P CA 0.971 64.060 63.100 -0.018 0.000 0.779 109 P CB 0.639 32.387 31.700 0.081 0.000 0.844 110 K N -0.757 119.445 120.400 -0.331 0.000 2.556 110 K HA 0.301 4.630 4.320 0.015 0.000 0.274 110 K C -2.638 173.593 176.600 -0.614 0.000 0.966 110 K CA -1.800 54.121 56.287 -0.609 0.000 0.865 110 K CB 1.712 33.998 32.500 -0.356 0.000 1.444 110 K HN -0.250 nan 8.250 nan 0.000 0.433 111 P HA 0.031 nan 4.420 nan 0.000 0.257 111 P C -0.313 176.845 177.300 -0.237 0.000 1.281 111 P CA -0.019 62.851 63.100 -0.383 0.000 0.826 111 P CB -0.054 31.437 31.700 -0.348 0.000 1.237 112 T N 0.700 115.117 114.554 -0.229 0.000 2.866 112 T HA 0.277 4.636 4.350 0.015 0.000 0.293 112 T C 1.567 176.211 174.700 -0.093 0.000 1.005 112 T CA 1.374 63.390 62.100 -0.140 0.000 1.162 112 T CB -0.147 68.651 68.868 -0.116 0.000 0.968 112 T HN 0.368 nan 8.240 nan 0.000 0.530 113 G N 1.517 110.275 108.800 -0.070 0.000 2.217 113 G HA2 -0.289 3.680 3.960 0.015 0.000 0.246 113 G HA3 -0.289 3.680 3.960 0.015 0.000 0.246 113 G C 0.667 175.530 174.900 -0.062 0.000 0.990 113 G CA -0.065 45.005 45.100 -0.050 0.000 0.627 113 G HN 0.924 nan 8.290 nan 0.000 0.522 114 C N 2.770 122.022 119.300 -0.079 0.000 2.262 114 C HA 0.688 5.157 4.460 0.015 0.000 0.413 114 C C 1.061 176.017 174.990 -0.056 0.000 1.019 114 C CA 0.026 58.993 59.018 -0.084 0.000 1.320 114 C CB -1.890 25.787 27.740 -0.105 0.000 1.657 114 C HN 1.141 nan 8.230 nan 0.000 0.510 115 V N 0.000 119.889 119.914 -0.042 0.000 2.409 115 V HA 0.000 4.129 4.120 0.015 0.000 0.244 115 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 115 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556