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 2ehw_1_A DATA FIRST_RESID 3 DATA SEQUENCE CHELSALRIA IGELLEKEAH DLLHEREELA PVLGQRPELK RLAEAKTLPA DATA SEQUENCE LEEALREALL HLEERAAQEP EEPYWRGLLL AVEAXEGRLK ALRAEAEALY DATA SEQUENCE QDLDALHGRL HRLFP 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 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 175.024 174.990 0.057 0.000 1.270 3 C CA 0.000 59.051 59.018 0.055 0.000 1.963 3 C CB 0.000 27.785 27.740 0.075 0.000 2.134 4 H N 1.512 120.659 119.070 0.127 0.000 2.457 4 H HA -0.118 4.438 4.556 0.000 0.000 0.297 4 H C 1.895 177.248 175.328 0.042 0.000 1.092 4 H CA 2.262 58.351 56.048 0.069 0.000 1.309 4 H CB 0.343 30.134 29.762 0.050 0.000 1.382 4 H HN 0.594 nan 8.280 nan 0.000 0.535 5 E N 0.592 120.882 120.200 0.151 0.000 2.072 5 E HA -0.086 4.264 4.350 0.000 0.000 0.191 5 E C 2.134 178.773 176.600 0.065 0.000 0.985 5 E CA 0.558 57.009 56.400 0.085 0.000 0.801 5 E CB -0.045 29.695 29.700 0.067 0.000 0.750 5 E HN 0.426 nan 8.360 nan 0.000 0.452 6 L N 0.215 121.477 121.223 0.065 0.000 2.056 6 L HA -0.145 4.195 4.340 0.000 0.000 0.207 6 L C 2.298 179.198 176.870 0.051 0.000 1.078 6 L CA 0.953 55.822 54.840 0.048 0.000 0.749 6 L CB -0.414 41.671 42.059 0.042 0.000 0.901 6 L HN 0.105 nan 8.230 nan 0.000 0.433 7 S N 0.244 115.987 115.700 0.072 0.000 2.343 7 S HA -0.204 4.266 4.470 0.000 0.000 0.219 7 S C 2.239 176.869 174.600 0.051 0.000 1.033 7 S CA 1.345 59.586 58.200 0.069 0.000 1.014 7 S CB -0.413 62.849 63.200 0.103 0.000 0.915 7 S HN 0.488 nan 8.310 nan 0.000 0.435 8 A N 1.391 124.243 122.820 0.054 0.000 1.927 8 A HA -0.155 4.165 4.320 0.000 0.000 0.220 8 A C 2.143 179.740 177.584 0.023 0.000 1.185 8 A CA 1.806 53.861 52.037 0.031 0.000 0.639 8 A CB -0.842 18.173 19.000 0.025 0.000 0.820 8 A HN 0.421 nan 8.150 nan 0.000 0.451 9 L N -0.404 120.835 121.223 0.026 0.000 2.093 9 L HA -0.063 4.278 4.340 0.000 0.000 0.208 9 L C 2.377 179.257 176.870 0.017 0.000 1.085 9 L CA 2.301 57.153 54.840 0.019 0.000 0.755 9 L CB -0.695 41.376 42.059 0.020 0.000 0.904 9 L HN 0.461 nan 8.230 nan 0.000 0.435 10 R N -0.571 119.941 120.500 0.021 0.000 2.115 10 R HA -0.108 4.232 4.340 0.000 0.000 0.230 10 R C 2.290 178.598 176.300 0.014 0.000 1.111 10 R CA 1.608 57.718 56.100 0.017 0.000 0.976 10 R CB -0.259 30.052 30.300 0.019 0.000 0.870 10 R HN 0.454 nan 8.270 nan 0.000 0.445 11 I N 0.412 120.992 120.570 0.015 0.000 2.179 11 I HA -0.262 3.908 4.170 0.000 0.000 0.242 11 I C 2.530 178.652 176.117 0.008 0.000 1.088 11 I CA 1.360 62.667 61.300 0.011 0.000 1.357 11 I CB -0.424 37.582 38.000 0.011 0.000 1.051 11 I HN 0.266 nan 8.210 nan 0.000 0.409 12 A N 1.092 123.917 122.820 0.008 0.000 1.902 12 A HA -0.180 4.140 4.320 0.000 0.000 0.217 12 A C 2.208 179.796 177.584 0.006 0.000 1.181 12 A CA 1.440 53.480 52.037 0.005 0.000 0.623 12 A CB -0.624 18.379 19.000 0.004 0.000 0.818 12 A HN 0.334 nan 8.150 nan 0.000 0.443 13 I N 0.008 120.583 120.570 0.007 0.000 2.394 13 I HA -0.163 4.007 4.170 0.000 0.000 0.251 13 I C 2.602 178.723 176.117 0.007 0.000 1.136 13 I CA 1.366 62.670 61.300 0.007 0.000 1.425 13 I CB -1.974 36.031 38.000 0.008 0.000 1.079 13 I HN 0.354 nan 8.210 nan 0.000 0.425 14 G N 0.470 109.275 108.800 0.008 0.000 2.404 14 G HA2 -0.275 3.685 3.960 0.000 0.000 0.215 14 G HA3 -0.275 3.685 3.960 0.000 0.000 0.215 14 G C 1.626 176.531 174.900 0.008 0.000 1.174 14 G CA 0.739 45.844 45.100 0.008 0.000 0.780 14 G HN 0.321 nan 8.290 nan 0.000 0.537 15 E N -0.087 120.117 120.200 0.008 0.000 2.085 15 E HA -0.101 4.250 4.350 0.000 0.000 0.194 15 E C 2.306 178.910 176.600 0.007 0.000 0.994 15 E CA 0.609 57.013 56.400 0.007 0.000 0.801 15 E CB -0.381 29.322 29.700 0.006 0.000 0.743 15 E HN 0.298 nan 8.360 nan 0.000 0.453 16 L N -0.205 121.022 121.223 0.007 0.000 2.191 16 L HA -0.025 4.315 4.340 0.000 0.000 0.212 16 L C 1.454 178.329 176.870 0.008 0.000 1.103 16 L CA 1.473 56.317 54.840 0.007 0.000 0.769 16 L CB 0.019 42.081 42.059 0.006 0.000 0.908 16 L HN 0.202 nan 8.230 nan 0.000 0.438 17 L N -1.015 120.213 121.223 0.009 0.000 2.667 17 L HA 0.177 4.517 4.340 0.000 0.000 0.232 17 L C 0.468 177.345 176.870 0.011 0.000 1.138 17 L CA -0.088 54.757 54.840 0.010 0.000 0.921 17 L CB -0.223 41.842 42.059 0.009 0.000 1.180 17 L HN 0.199 nan 8.230 nan 0.000 0.487 18 E N 1.012 121.218 120.200 0.011 0.000 2.297 18 E HA -0.175 4.175 4.350 0.000 0.000 0.228 18 E C -0.253 176.356 176.600 0.014 0.000 1.213 18 E CA 0.233 56.640 56.400 0.012 0.000 0.712 18 E CB -0.526 29.180 29.700 0.012 0.000 1.202 18 E HN 0.230 nan 8.360 nan 0.000 0.376 19 K N 1.115 121.524 120.400 0.015 0.000 2.319 19 K HA 0.104 4.424 4.320 0.000 0.000 0.265 19 K C 0.573 177.187 176.600 0.024 0.000 1.000 19 K CA -0.086 56.212 56.287 0.018 0.000 0.943 19 K CB 0.513 33.021 32.500 0.014 0.000 0.950 19 K HN 0.142 nan 8.250 nan 0.000 0.485 20 E N 1.057 121.277 120.200 0.033 0.000 2.384 20 E HA -0.000 4.350 4.350 0.000 0.000 0.266 20 E C 0.853 177.485 176.600 0.054 0.000 1.012 20 E CA 0.136 56.564 56.400 0.047 0.000 0.901 20 E CB 1.087 30.824 29.700 0.062 0.000 0.967 20 E HN 0.581 nan 8.360 nan 0.000 0.435 21 A N 4.499 127.353 122.820 0.056 0.000 1.927 21 A HA -0.294 4.027 4.320 0.000 0.000 0.220 21 A C 1.912 179.540 177.584 0.073 0.000 1.185 21 A CA 2.392 54.462 52.037 0.055 0.000 0.639 21 A CB -0.801 18.231 19.000 0.052 0.000 0.820 21 A HN 0.862 nan 8.150 nan 0.000 0.451 22 H N 0.013 119.099 119.070 0.026 0.000 2.457 22 H HA -0.101 4.455 4.556 0.000 0.000 0.297 22 H C 1.332 176.695 175.328 0.059 0.000 1.092 22 H CA 1.686 57.758 56.048 0.040 0.000 1.309 22 H CB -0.162 29.622 29.762 0.037 0.000 1.382 22 H HN 0.432 nan 8.280 nan 0.000 0.535 23 D N -0.090 120.274 120.400 -0.059 0.000 2.218 23 D HA -0.093 4.547 4.640 0.000 0.000 0.204 23 D C 1.278 177.528 176.300 -0.084 0.000 0.976 23 D CA 0.920 54.866 54.000 -0.089 0.000 0.853 23 D CB 0.141 40.935 40.800 -0.010 0.000 0.939 23 D HN 0.460 nan 8.370 nan 0.000 0.481 24 L N 0.413 121.604 121.223 -0.053 0.000 2.769 24 L HA 0.123 4.463 4.340 0.000 0.000 0.240 24 L C 1.712 178.573 176.870 -0.016 0.000 1.163 24 L CA -0.298 54.530 54.840 -0.020 0.000 0.962 24 L CB 0.371 42.428 42.059 -0.003 0.000 1.258 24 L HN -0.058 nan 8.230 nan 0.000 0.513 25 L N 0.456 121.648 121.223 -0.052 0.000 1.956 25 L HA -0.264 4.076 4.340 0.000 0.000 0.216 25 L C 2.409 179.243 176.870 -0.060 0.000 1.073 25 L CA 2.273 57.079 54.840 -0.057 0.000 0.762 25 L CB -0.429 41.564 42.059 -0.110 0.000 0.889 25 L HN 0.285 nan 8.230 nan 0.000 0.433 26 H N -0.922 118.109 119.070 -0.064 0.000 2.489 26 H HA -0.073 4.483 4.556 0.000 0.000 0.293 26 H C 2.057 177.383 175.328 -0.003 0.000 1.066 26 H CA 1.293 57.328 56.048 -0.023 0.000 1.305 26 H CB -0.093 29.655 29.762 -0.023 0.000 1.386 26 H HN 0.481 nan 8.280 nan 0.000 0.551 27 E N 0.093 120.351 120.200 0.097 0.000 2.158 27 E HA 0.005 4.356 4.350 0.000 0.000 0.191 27 E C 1.942 178.567 176.600 0.042 0.000 0.982 27 E CA 0.465 56.907 56.400 0.070 0.000 0.823 27 E CB 0.158 29.888 29.700 0.051 0.000 0.766 27 E HN 0.351 nan 8.360 nan 0.000 0.468 28 R N 0.541 121.050 120.500 0.015 0.000 2.153 28 R HA -0.008 4.332 4.340 0.000 0.000 0.218 28 R C 1.788 178.078 176.300 -0.016 0.000 1.072 28 R CA 0.847 56.945 56.100 -0.004 0.000 0.990 28 R CB 0.024 30.317 30.300 -0.012 0.000 0.889 28 R HN 0.267 nan 8.270 nan 0.000 0.452 29 E N 0.781 120.967 120.200 -0.023 0.000 2.076 29 E HA -0.141 4.209 4.350 0.000 0.000 0.190 29 E C 1.685 178.283 176.600 -0.003 0.000 0.979 29 E CA 0.788 57.168 56.400 -0.034 0.000 0.807 29 E CB 0.081 29.732 29.700 -0.081 0.000 0.761 29 E HN 0.414 nan 8.360 nan 0.000 0.454 30 E N 0.684 120.907 120.200 0.038 0.000 2.106 30 E HA -0.168 4.182 4.350 0.000 0.000 0.192 30 E C 2.082 178.690 176.600 0.014 0.000 0.984 30 E CA 0.598 57.049 56.400 0.084 0.000 0.806 30 E CB 0.021 29.822 29.700 0.168 0.000 0.750 30 E HN 0.065 nan 8.360 nan 0.000 0.458 31 L N 0.815 122.028 121.223 -0.016 0.000 2.095 31 L HA -0.018 4.322 4.340 0.000 0.000 0.204 31 L C 2.250 179.043 176.870 -0.128 0.000 1.080 31 L CA 1.492 56.265 54.840 -0.113 0.000 0.759 31 L CB -0.688 41.346 42.059 -0.042 0.000 0.914 31 L HN 0.009 nan 8.230 nan 0.000 0.439 32 A N 0.902 123.679 122.820 -0.072 0.000 1.909 32 A HA -0.243 4.077 4.320 0.000 0.000 0.221 32 A C 0.109 177.650 177.584 -0.071 0.000 1.223 32 A CA 2.552 54.552 52.037 -0.061 0.000 0.658 32 A CB -2.393 16.582 19.000 -0.041 0.000 0.831 32 A HN 0.514 nan 8.150 nan 0.000 0.462 33 P HA -0.032 nan 4.420 nan 0.000 0.221 33 P C 1.355 178.601 177.300 -0.090 0.000 1.150 33 P CA 1.435 64.496 63.100 -0.066 0.000 0.800 33 P CB -0.088 31.586 31.700 -0.042 0.000 0.787 34 V N -0.369 119.447 119.914 -0.163 0.000 3.650 34 V HA 0.052 4.173 4.120 0.000 0.000 0.271 34 V C 2.228 178.234 176.094 -0.146 0.000 1.281 34 V CA 0.282 62.475 62.300 -0.178 0.000 1.120 34 V CB -0.877 30.745 31.823 -0.335 0.000 0.856 34 V HN -0.081 nan 8.190 nan 0.000 0.443 35 L N 0.292 121.439 121.223 -0.125 0.000 2.191 35 L HA -0.049 4.291 4.340 0.000 0.000 0.212 35 L C 2.523 179.352 176.870 -0.068 0.000 1.103 35 L CA 1.573 56.357 54.840 -0.093 0.000 0.769 35 L CB -1.085 40.931 42.059 -0.072 0.000 0.908 35 L HN 0.504 nan 8.230 nan 0.000 0.438 36 G N -0.765 108.000 108.800 -0.058 0.000 2.433 36 G HA2 -0.234 3.727 3.960 0.000 0.000 0.216 36 G HA3 -0.234 3.727 3.960 0.000 0.000 0.216 36 G C 1.471 176.350 174.900 -0.036 0.000 1.186 36 G CA 0.183 45.260 45.100 -0.039 0.000 0.779 36 G HN 0.263 nan 8.290 nan 0.000 0.543 37 Q N 0.026 119.802 119.800 -0.039 0.000 2.369 37 Q HA 0.074 4.414 4.340 0.000 0.000 0.206 37 Q C 0.653 176.627 176.000 -0.044 0.000 0.963 37 Q CA 0.563 56.351 55.803 -0.026 0.000 0.894 37 Q CB 0.306 29.038 28.738 -0.011 0.000 0.965 37 Q HN 0.410 nan 8.270 nan 0.000 0.475 38 R N 0.281 120.733 120.500 -0.080 0.000 2.487 38 R HA 0.223 4.563 4.340 0.000 0.000 0.288 38 R C -2.082 174.168 176.300 -0.083 0.000 1.394 38 R CA -1.492 54.541 56.100 -0.112 0.000 1.155 38 R CB 1.227 31.399 30.300 -0.213 0.000 1.156 38 R HN -0.103 nan 8.270 nan 0.000 0.553 39 P HA -0.222 nan 4.420 nan 0.000 0.218 39 P C 1.219 178.496 177.300 -0.037 0.000 1.149 39 P CA 1.003 64.081 63.100 -0.038 0.000 0.817 39 P CB 0.326 32.012 31.700 -0.023 0.000 0.785 40 E N 0.692 120.868 120.200 -0.040 0.000 2.153 40 E HA -0.155 4.195 4.350 0.000 0.000 0.194 40 E C 1.907 178.486 176.600 -0.036 0.000 0.988 40 E CA 1.159 57.540 56.400 -0.032 0.000 0.811 40 E CB -1.358 28.326 29.700 -0.026 0.000 0.746 40 E HN 0.270 nan 8.360 nan 0.000 0.466 41 L N 0.802 121.992 121.223 -0.055 0.000 2.083 41 L HA -0.120 4.220 4.340 0.000 0.000 0.209 41 L C 2.994 179.843 176.870 -0.034 0.000 1.083 41 L CA 1.688 56.501 54.840 -0.045 0.000 0.752 41 L CB -0.486 41.531 42.059 -0.070 0.000 0.899 41 L HN 0.144 nan 8.230 nan 0.000 0.433 42 K N 0.375 120.751 120.400 -0.039 0.000 2.025 42 K HA -0.164 4.156 4.320 0.000 0.000 0.207 42 K C 2.306 178.894 176.600 -0.020 0.000 1.049 42 K CA 1.183 57.452 56.287 -0.030 0.000 0.933 42 K CB 0.022 32.504 32.500 -0.031 0.000 0.714 42 K HN 0.156 nan 8.250 nan 0.000 0.438 43 R N 0.363 120.851 120.500 -0.019 0.000 2.096 43 R HA -0.136 4.204 4.340 0.000 0.000 0.235 43 R C 2.362 178.656 176.300 -0.011 0.000 1.127 43 R CA 1.152 57.244 56.100 -0.014 0.000 0.968 43 R CB -0.361 29.931 30.300 -0.013 0.000 0.861 43 R HN 0.208 nan 8.270 nan 0.000 0.440 44 L N 0.671 121.887 121.223 -0.011 0.000 2.005 44 L HA -0.054 4.287 4.340 0.000 0.000 0.207 44 L C 2.226 179.094 176.870 -0.003 0.000 1.072 44 L CA 2.024 56.861 54.840 -0.005 0.000 0.744 44 L CB -0.815 41.242 42.059 -0.003 0.000 0.895 44 L HN 0.096 nan 8.230 nan 0.000 0.433 45 A N -1.032 121.786 122.820 -0.004 0.000 2.024 45 A HA -0.196 4.124 4.320 0.000 0.000 0.220 45 A C 1.995 179.577 177.584 -0.003 0.000 1.164 45 A CA 1.897 53.933 52.037 -0.002 0.000 0.643 45 A CB -0.530 18.468 19.000 -0.004 0.000 0.806 45 A HN 0.671 nan 8.150 nan 0.000 0.451 46 E N -0.426 119.771 120.200 -0.005 0.000 2.481 46 E HA 0.387 4.737 4.350 0.000 0.000 0.198 46 E C 0.475 177.073 176.600 -0.004 0.000 1.027 46 E CA -0.010 56.387 56.400 -0.005 0.000 0.900 46 E CB 0.293 29.989 29.700 -0.007 0.000 0.993 46 E HN 0.564 nan 8.360 nan 0.000 0.482 47 A N 1.679 124.496 122.820 -0.004 0.000 2.531 47 A HA -0.021 4.299 4.320 0.000 0.000 0.236 47 A C 0.976 178.557 177.584 -0.004 0.000 1.062 47 A CA 0.296 52.330 52.037 -0.005 0.000 0.760 47 A CB 0.362 19.359 19.000 -0.005 0.000 0.995 47 A HN -0.004 nan 8.150 nan 0.000 0.501 48 K N 0.543 120.940 120.400 -0.005 0.000 2.391 48 K HA 0.093 4.413 4.320 0.000 0.000 0.197 48 K C 0.586 177.182 176.600 -0.006 0.000 1.087 48 K CA 1.107 57.392 56.287 -0.004 0.000 1.012 48 K CB 0.284 32.782 32.500 -0.003 0.000 0.925 48 K HN 0.897 nan 8.250 nan 0.000 0.547 49 T N -2.400 112.148 114.554 -0.009 0.000 2.908 49 T HA 0.459 4.809 4.350 0.000 0.000 0.290 49 T C 1.411 176.102 174.700 -0.015 0.000 1.034 49 T CA -0.804 61.288 62.100 -0.014 0.000 1.010 49 T CB 1.627 70.483 68.868 -0.020 0.000 1.068 49 T HN -0.147 nan 8.240 nan 0.000 0.481 50 L N 0.928 122.141 121.223 -0.018 0.000 2.012 50 L HA 0.029 4.369 4.340 0.000 0.000 0.210 50 L C -0.629 176.230 176.870 -0.018 0.000 1.073 50 L CA 1.291 56.121 54.840 -0.016 0.000 0.748 50 L CB -1.717 40.331 42.059 -0.019 0.000 0.891 50 L HN 0.511 nan 8.230 nan 0.000 0.431 51 P HA -0.208 nan 4.420 nan 0.000 0.215 51 P C 1.503 178.793 177.300 -0.017 0.000 1.157 51 P CA 1.965 65.051 63.100 -0.023 0.000 0.874 51 P CB -0.034 31.647 31.700 -0.031 0.000 0.790 52 A N -1.196 121.614 122.820 -0.016 0.000 1.972 52 A HA -0.174 4.146 4.320 0.000 0.000 0.219 52 A C 2.113 179.691 177.584 -0.009 0.000 1.169 52 A CA 1.290 53.319 52.037 -0.012 0.000 0.635 52 A CB -1.579 17.414 19.000 -0.011 0.000 0.810 52 A HN 0.110 nan 8.150 nan 0.000 0.446 53 L N 0.310 121.528 121.223 -0.008 0.000 2.005 53 L HA -0.129 4.211 4.340 0.000 0.000 0.207 53 L C 2.320 179.188 176.870 -0.004 0.000 1.072 53 L CA 2.280 57.117 54.840 -0.005 0.000 0.744 53 L CB -0.831 41.225 42.059 -0.004 0.000 0.895 53 L HN 0.529 nan 8.230 nan 0.000 0.433 54 E N -0.777 119.420 120.200 -0.006 0.000 2.077 54 E HA -0.290 4.060 4.350 0.000 0.000 0.193 54 E C 2.011 178.609 176.600 -0.004 0.000 0.989 54 E CA 1.357 57.754 56.400 -0.004 0.000 0.800 54 E CB -0.179 29.517 29.700 -0.006 0.000 0.746 54 E HN 0.608 nan 8.360 nan 0.000 0.452 55 E N 0.859 121.056 120.200 -0.006 0.000 2.038 55 E HA -0.214 4.136 4.350 0.000 0.000 0.195 55 E C 2.123 178.721 176.600 -0.003 0.000 1.000 55 E CA 1.099 57.496 56.400 -0.005 0.000 0.803 55 E CB -0.090 29.606 29.700 -0.007 0.000 0.750 55 E HN 0.218 nan 8.360 nan 0.000 0.448 56 A N 0.848 123.666 122.820 -0.004 0.000 1.978 56 A HA -0.176 4.144 4.320 0.000 0.000 0.220 56 A C 2.098 179.682 177.584 -0.000 0.000 1.170 56 A CA 1.224 53.259 52.037 -0.003 0.000 0.636 56 A CB -0.566 18.431 19.000 -0.005 0.000 0.810 56 A HN 0.377 nan 8.150 nan 0.000 0.448 57 L N -0.305 120.919 121.223 0.002 0.000 2.056 57 L HA -0.061 4.279 4.340 0.000 0.000 0.207 57 L C 2.366 179.241 176.870 0.008 0.000 1.078 57 L CA 1.777 56.621 54.840 0.006 0.000 0.749 57 L CB -0.646 41.416 42.059 0.006 0.000 0.901 57 L HN 0.340 nan 8.230 nan 0.000 0.433 58 R N -0.545 119.958 120.500 0.005 0.000 2.096 58 R HA -0.154 4.186 4.340 0.000 0.000 0.235 58 R C 2.164 178.470 176.300 0.010 0.000 1.127 58 R CA 1.593 57.696 56.100 0.006 0.000 0.968 58 R CB -0.202 30.100 30.300 0.002 0.000 0.861 58 R HN 0.534 nan 8.270 nan 0.000 0.440 59 E N 0.053 120.259 120.200 0.009 0.000 2.051 59 E HA -0.185 4.165 4.350 0.000 0.000 0.192 59 E C 1.986 178.603 176.600 0.028 0.000 0.991 59 E CA 1.220 57.628 56.400 0.015 0.000 0.799 59 E CB -0.084 29.620 29.700 0.007 0.000 0.748 59 E HN 0.345 nan 8.360 nan 0.000 0.449 60 A N 1.050 123.882 122.820 0.020 0.000 1.972 60 A HA -0.142 4.178 4.320 0.000 0.000 0.219 60 A C 2.157 179.772 177.584 0.051 0.000 1.169 60 A CA 0.940 52.994 52.037 0.027 0.000 0.635 60 A CB -0.523 18.484 19.000 0.012 0.000 0.810 60 A HN 0.146 nan 8.150 nan 0.000 0.446 61 L N -1.098 120.145 121.223 0.033 0.000 2.141 61 L HA -0.134 4.207 4.340 0.000 0.000 0.209 61 L C 2.481 179.366 176.870 0.024 0.000 1.094 61 L CA 0.735 55.591 54.840 0.027 0.000 0.763 61 L CB -0.380 41.688 42.059 0.015 0.000 0.908 61 L HN 0.462 nan 8.230 nan 0.000 0.437 62 L N -0.651 120.589 121.223 0.028 0.000 2.017 62 L HA -0.271 4.069 4.340 0.000 0.000 0.208 62 L C 2.672 179.546 176.870 0.007 0.000 1.073 62 L CA 1.903 56.750 54.840 0.012 0.000 0.745 62 L CB -0.934 41.133 42.059 0.014 0.000 0.894 62 L HN 0.275 nan 8.230 nan 0.000 0.432 63 H N -0.743 118.296 119.070 -0.051 0.000 2.319 63 H HA -0.188 4.368 4.556 0.000 0.000 0.299 63 H C 2.193 177.450 175.328 -0.118 0.000 1.092 63 H CA 2.335 58.337 56.048 -0.076 0.000 1.302 63 H CB -0.096 29.629 29.762 -0.062 0.000 1.373 63 H HN 0.361 nan 8.280 nan 0.000 0.497 64 L N 1.469 122.740 121.223 0.081 0.000 2.046 64 L HA -0.125 4.215 4.340 0.000 0.000 0.208 64 L C 2.571 179.385 176.870 -0.093 0.000 1.077 64 L CA 2.121 56.952 54.840 -0.015 0.000 0.747 64 L CB -0.785 41.297 42.059 0.039 0.000 0.896 64 L HN 0.235 nan 8.230 nan 0.000 0.432 65 E N -0.098 120.067 120.200 -0.060 0.000 2.051 65 E HA -0.234 4.116 4.350 0.000 0.000 0.192 65 E C 2.005 178.540 176.600 -0.108 0.000 0.991 65 E CA 1.805 58.169 56.400 -0.059 0.000 0.799 65 E CB -0.122 29.555 29.700 -0.037 0.000 0.748 65 E HN 0.628 nan 8.360 nan 0.000 0.449 66 E N -0.294 119.810 120.200 -0.161 0.000 2.038 66 E HA -0.251 4.099 4.350 0.000 0.000 0.195 66 E C 2.244 178.688 176.600 -0.260 0.000 1.000 66 E CA 1.238 57.517 56.400 -0.203 0.000 0.803 66 E CB -0.226 29.317 29.700 -0.261 0.000 0.750 66 E HN 0.012 nan 8.360 nan 0.000 0.448 67 R N 1.403 121.664 120.500 -0.398 0.000 2.096 67 R HA -0.145 4.195 4.340 0.000 0.000 0.240 67 R C 2.052 178.104 176.300 -0.413 0.000 1.139 67 R CA 1.880 57.662 56.100 -0.530 0.000 0.952 67 R CB -0.871 28.905 30.300 -0.873 0.000 0.854 67 R HN 0.187 nan 8.270 nan 0.000 0.436 68 A N -0.237 122.431 122.820 -0.252 0.000 2.019 68 A HA 0.015 4.335 4.320 0.000 0.000 0.219 68 A C 2.267 179.862 177.584 0.017 0.000 1.164 68 A CA 1.689 53.727 52.037 0.001 0.000 0.644 68 A CB -0.781 18.261 19.000 0.070 0.000 0.805 68 A HN 0.490 nan 8.150 nan 0.000 0.449 69 A N -1.003 121.792 122.820 -0.042 0.000 2.016 69 A HA -0.037 4.283 4.320 0.000 0.000 0.217 69 A C 2.011 179.583 177.584 -0.020 0.000 1.162 69 A CA 1.219 53.242 52.037 -0.023 0.000 0.662 69 A CB -0.298 18.678 19.000 -0.040 0.000 0.812 69 A HN 0.619 nan 8.150 nan 0.000 0.450 70 Q N -0.980 118.790 119.800 -0.050 0.000 2.245 70 Q HA 0.018 4.358 4.340 0.000 0.000 0.201 70 Q C 0.669 176.682 176.000 0.022 0.000 0.955 70 Q CA 0.985 56.767 55.803 -0.034 0.000 0.870 70 Q CB 0.261 28.949 28.738 -0.082 0.000 0.945 70 Q HN 0.704 nan 8.270 nan 0.000 0.461 71 E N 0.119 120.363 120.200 0.073 0.000 3.898 71 E HA 0.122 4.472 4.350 0.000 0.000 0.219 71 E C -2.207 174.505 176.600 0.188 0.000 1.207 71 E CA -1.779 54.719 56.400 0.164 0.000 1.240 71 E CB 0.716 30.599 29.700 0.305 0.000 1.239 71 E HN 0.003 nan 8.360 nan 0.000 0.422 72 P HA -0.218 nan 4.420 nan 0.000 0.222 72 P C 0.929 178.279 177.300 0.083 0.000 1.142 72 P CA 0.994 64.148 63.100 0.091 0.000 0.788 72 P CB 0.234 31.967 31.700 0.055 0.000 0.767 73 E N -0.216 120.034 120.200 0.084 0.000 2.230 73 E HA -0.084 4.266 4.350 0.000 0.000 0.192 73 E C 0.711 177.343 176.600 0.055 0.000 0.987 73 E CA 0.693 57.129 56.400 0.059 0.000 0.841 73 E CB -0.639 29.090 29.700 0.049 0.000 0.783 73 E HN 0.200 nan 8.360 nan 0.000 0.481 74 E N 3.418 123.669 120.200 0.084 0.000 2.001 74 E HA 0.107 4.457 4.350 0.000 0.000 0.279 74 E C -1.778 174.839 176.600 0.030 0.000 1.045 74 E CA -2.725 53.690 56.400 0.025 0.000 0.833 74 E CB 1.209 30.893 29.700 -0.026 0.000 1.077 74 E HN -0.135 nan 8.360 nan 0.000 0.397 75 P HA -0.144 nan 4.420 nan 0.000 0.234 75 P C 0.813 178.107 177.300 -0.011 0.000 1.167 75 P CA 0.523 63.634 63.100 0.018 0.000 0.763 75 P CB 0.021 31.727 31.700 0.010 0.000 0.835 76 Y N 0.090 120.265 120.300 -0.208 0.000 2.128 76 Y HA -0.170 4.380 4.550 0.000 0.000 0.284 76 Y C 2.236 178.017 175.900 -0.199 0.000 1.154 76 Y CA 1.472 59.395 58.100 -0.295 0.000 1.149 76 Y CB -1.130 37.004 38.460 -0.543 0.000 0.976 76 Y HN -0.157 nan 8.280 nan 0.000 0.505 77 W N 0.414 121.670 121.300 -0.073 0.000 2.363 77 W HA -0.161 4.499 4.660 0.000 0.000 0.296 77 W C 2.461 178.884 176.519 -0.161 0.000 1.212 77 W CA 1.046 58.304 57.345 -0.145 0.000 1.260 77 W CB -0.245 29.215 29.460 0.000 0.000 1.131 77 W HN -0.106 nan 8.180 nan 0.000 0.530 78 R N -0.157 120.411 120.500 0.114 0.000 2.148 78 R HA -0.018 4.322 4.340 0.000 0.000 0.223 78 R C 2.484 178.769 176.300 -0.026 0.000 1.088 78 R CA 1.115 57.243 56.100 0.047 0.000 0.985 78 R CB -0.792 29.537 30.300 0.048 0.000 0.880 78 R HN 0.244 nan 8.270 nan 0.000 0.451 79 G N 0.841 109.582 108.800 -0.099 0.000 2.430 79 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 79 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 79 G C 1.260 176.057 174.900 -0.172 0.000 1.146 79 G CA 0.003 45.026 45.100 -0.128 0.000 0.793 79 G HN 0.118 nan 8.290 nan 0.000 0.537 80 L N 0.519 121.576 121.223 -0.278 0.000 2.056 80 L HA 0.224 4.564 4.340 0.000 0.000 0.207 80 L C 2.629 179.459 176.870 -0.067 0.000 1.078 80 L CA 1.163 55.873 54.840 -0.218 0.000 0.749 80 L CB -0.574 41.329 42.059 -0.260 0.000 0.901 80 L HN 0.166 nan 8.230 nan 0.000 0.433 81 L N -1.375 119.833 121.223 -0.025 0.000 1.989 81 L HA -0.256 4.084 4.340 0.000 0.000 0.211 81 L C 2.484 179.348 176.870 -0.010 0.000 1.071 81 L CA 1.267 56.107 54.840 0.000 0.000 0.749 81 L CB -0.573 41.495 42.059 0.015 0.000 0.890 81 L HN 0.323 nan 8.230 nan 0.000 0.431 82 L N -0.260 120.952 121.223 -0.019 0.000 2.079 82 L HA -0.183 4.157 4.340 0.000 0.000 0.210 82 L C 2.547 179.406 176.870 -0.017 0.000 1.081 82 L CA 2.045 56.876 54.840 -0.016 0.000 0.752 82 L CB -0.686 41.361 42.059 -0.019 0.000 0.896 82 L HN 0.190 nan 8.230 nan 0.000 0.433 83 A N -1.621 121.182 122.820 -0.028 0.000 1.897 83 A HA -0.094 4.226 4.320 0.000 0.000 0.215 83 A C 2.223 179.800 177.584 -0.010 0.000 1.181 83 A CA 1.671 53.694 52.037 -0.022 0.000 0.620 83 A CB -0.891 18.088 19.000 -0.034 0.000 0.821 83 A HN 0.255 nan 8.150 nan 0.000 0.443 84 V N 0.069 119.978 119.914 -0.008 0.000 2.427 84 V HA -0.239 3.881 4.120 0.000 0.000 0.248 84 V C 2.342 178.438 176.094 0.003 0.000 1.051 84 V CA 2.208 64.510 62.300 0.003 0.000 1.048 84 V CB -0.817 31.012 31.823 0.012 0.000 0.666 84 V HN 0.621 nan 8.190 nan 0.000 0.456 85 E N 0.258 120.459 120.200 0.001 0.000 2.150 85 E HA 0.005 4.355 4.350 0.000 0.000 0.193 85 E C 1.383 177.983 176.600 0.000 0.000 0.985 85 E CA 0.740 57.140 56.400 0.001 0.000 0.814 85 E CB -0.162 29.538 29.700 0.000 0.000 0.752 85 E HN 0.663 nan 8.360 nan 0.000 0.466 89 G N 1.672 110.473 108.800 0.002 0.000 2.440 89 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 89 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 89 G C 1.557 176.459 174.900 0.003 0.000 1.154 89 G CA 1.033 46.135 45.100 0.002 0.000 0.767 89 G HN 0.113 nan 8.290 nan 0.000 0.552 90 R N -0.689 119.813 120.500 0.003 0.000 2.115 90 R HA 0.070 4.410 4.340 0.000 0.000 0.226 90 R C 2.422 178.725 176.300 0.004 0.000 1.100 90 R CA 0.808 56.910 56.100 0.004 0.000 0.980 90 R CB -0.402 29.900 30.300 0.004 0.000 0.875 90 R HN 0.382 nan 8.270 nan 0.000 0.445 91 L N 1.706 122.931 121.223 0.003 0.000 2.056 91 L HA -0.132 4.208 4.340 0.000 0.000 0.207 91 L C 1.701 178.572 176.870 0.002 0.000 1.078 91 L CA 1.835 56.676 54.840 0.003 0.000 0.749 91 L CB -0.226 41.834 42.059 0.002 0.000 0.901 91 L HN -0.070 nan 8.230 nan 0.000 0.433 92 K N -0.442 119.959 120.400 0.001 0.000 2.097 92 K HA -0.083 4.237 4.320 0.000 0.000 0.206 92 K C 2.079 178.680 176.600 0.002 0.000 1.049 92 K CA 1.204 57.491 56.287 0.000 0.000 0.933 92 K CB -0.349 32.151 32.500 0.000 0.000 0.717 92 K HN 0.491 nan 8.250 nan 0.000 0.442 93 A N 1.394 124.216 122.820 0.004 0.000 1.902 93 A HA -0.158 4.162 4.320 0.000 0.000 0.217 93 A C 2.097 179.686 177.584 0.008 0.000 1.181 93 A CA 1.128 53.168 52.037 0.006 0.000 0.623 93 A CB -0.498 18.506 19.000 0.006 0.000 0.818 93 A HN 0.215 nan 8.150 nan 0.000 0.443 94 L N -0.102 121.125 121.223 0.006 0.000 2.046 94 L HA -0.124 4.216 4.340 0.000 0.000 0.208 94 L C 2.513 179.388 176.870 0.007 0.000 1.077 94 L CA 2.387 57.232 54.840 0.008 0.000 0.747 94 L CB -0.506 41.557 42.059 0.006 0.000 0.896 94 L HN 0.505 nan 8.230 nan 0.000 0.432 95 R N -0.648 119.854 120.500 0.003 0.000 2.075 95 R HA -0.131 4.209 4.340 0.000 0.000 0.232 95 R C 2.149 178.451 176.300 0.003 0.000 1.126 95 R CA 1.316 57.415 56.100 -0.002 0.000 0.963 95 R CB -0.395 29.899 30.300 -0.009 0.000 0.858 95 R HN 0.441 nan 8.270 nan 0.000 0.435 96 A N 1.071 123.895 122.820 0.007 0.000 1.972 96 A HA -0.149 4.171 4.320 0.000 0.000 0.219 96 A C 1.928 179.526 177.584 0.023 0.000 1.169 96 A CA 1.429 53.474 52.037 0.013 0.000 0.635 96 A CB -0.362 18.645 19.000 0.012 0.000 0.810 96 A HN 0.382 nan 8.150 nan 0.000 0.446 97 E N -0.159 120.053 120.200 0.021 0.000 2.072 97 E HA -0.100 4.250 4.350 0.000 0.000 0.191 97 E C 2.419 179.042 176.600 0.038 0.000 0.985 97 E CA 1.173 57.589 56.400 0.027 0.000 0.801 97 E CB -0.509 29.204 29.700 0.022 0.000 0.750 97 E HN 0.559 nan 8.360 nan 0.000 0.452 98 A N 1.394 124.234 122.820 0.034 0.000 1.877 98 A HA -0.228 4.092 4.320 0.000 0.000 0.216 98 A C 2.140 179.770 177.584 0.077 0.000 1.186 98 A CA 1.938 54.002 52.037 0.047 0.000 0.620 98 A CB -0.470 18.544 19.000 0.024 0.000 0.822 98 A HN 0.178 nan 8.150 nan 0.000 0.443 99 E N 0.481 120.713 120.200 0.053 0.000 2.038 99 E HA -0.133 4.217 4.350 0.000 0.000 0.195 99 E C 2.034 178.716 176.600 0.136 0.000 1.000 99 E CA 1.937 58.383 56.400 0.077 0.000 0.803 99 E CB -0.610 29.107 29.700 0.029 0.000 0.750 99 E HN 0.459 nan 8.360 nan 0.000 0.448 100 A N 0.578 123.450 122.820 0.087 0.000 1.908 100 A HA -0.168 4.152 4.320 0.000 0.000 0.218 100 A C 2.222 179.856 177.584 0.084 0.000 1.181 100 A CA 1.723 53.806 52.037 0.076 0.000 0.627 100 A CB -0.920 18.109 19.000 0.049 0.000 0.818 100 A HN 0.409 nan 8.150 nan 0.000 0.445 101 L N -1.455 119.821 121.223 0.088 0.000 2.017 101 L HA -0.162 4.178 4.340 0.000 0.000 0.208 101 L C 2.242 179.170 176.870 0.098 0.000 1.073 101 L CA 2.495 57.382 54.840 0.079 0.000 0.745 101 L CB -1.290 40.814 42.059 0.076 0.000 0.894 101 L HN 0.526 nan 8.230 nan 0.000 0.432 102 Y N 0.531 120.841 120.300 0.017 0.000 2.053 102 Y HA -0.354 4.196 4.550 0.000 0.000 0.277 102 Y C 2.678 178.591 175.900 0.022 0.000 1.159 102 Y CA 2.521 60.632 58.100 0.019 0.000 1.125 102 Y CB -0.453 38.016 38.460 0.015 0.000 0.969 102 Y HN 0.401 nan 8.280 nan 0.000 0.492 103 Q N -0.274 119.572 119.800 0.076 0.000 2.050 103 Q HA -0.216 4.125 4.340 0.000 0.000 0.202 103 Q C 1.867 177.835 176.000 -0.054 0.000 0.980 103 Q CA 1.674 57.468 55.803 -0.015 0.000 0.840 103 Q CB -0.213 28.571 28.738 0.077 0.000 0.898 103 Q HN 0.501 nan 8.270 nan 0.000 0.424 104 D N 0.460 120.854 120.400 -0.011 0.000 2.263 104 D HA -0.114 4.526 4.640 0.000 0.000 0.208 104 D C 1.784 178.071 176.300 -0.021 0.000 0.971 104 D CA 0.752 54.748 54.000 -0.007 0.000 0.867 104 D CB 0.014 40.822 40.800 0.013 0.000 0.929 104 D HN 0.244 nan 8.370 nan 0.000 0.492 105 L N 0.354 121.543 121.223 -0.056 0.000 2.083 105 L HA -0.189 4.151 4.340 0.000 0.000 0.209 105 L C 2.153 179.003 176.870 -0.034 0.000 1.083 105 L CA 1.180 55.989 54.840 -0.053 0.000 0.752 105 L CB -0.210 41.789 42.059 -0.100 0.000 0.899 105 L HN -0.053 nan 8.230 nan 0.000 0.433 106 D N -0.292 120.053 120.400 -0.091 0.000 2.084 106 D HA -0.186 4.455 4.640 0.000 0.000 0.196 106 D C 2.181 178.468 176.300 -0.023 0.000 0.985 106 D CA 1.366 55.329 54.000 -0.062 0.000 0.826 106 D CB 0.116 40.840 40.800 -0.127 0.000 0.978 106 D HN 0.247 nan 8.370 nan 0.000 0.456 107 A N 0.127 122.933 122.820 -0.023 0.000 1.877 107 A HA -0.124 4.196 4.320 0.000 0.000 0.216 107 A C 2.211 179.811 177.584 0.026 0.000 1.186 107 A CA 1.471 53.503 52.037 -0.009 0.000 0.620 107 A CB -1.128 17.869 19.000 -0.006 0.000 0.822 107 A HN 0.404 nan 8.150 nan 0.000 0.443 108 L N -0.364 120.884 121.223 0.042 0.000 2.013 108 L HA -0.279 4.061 4.340 0.000 0.000 0.212 108 L C 2.448 179.399 176.870 0.135 0.000 1.073 108 L CA 2.926 57.808 54.840 0.070 0.000 0.753 108 L CB -0.820 41.273 42.059 0.056 0.000 0.890 108 L HN 0.696 nan 8.230 nan 0.000 0.432 109 H N -1.583 117.495 119.070 0.014 0.000 2.319 109 H HA -0.154 4.402 4.556 0.000 0.000 0.299 109 H C 1.990 177.354 175.328 0.060 0.000 1.092 109 H CA 1.132 57.194 56.048 0.024 0.000 1.302 109 H CB -0.203 29.554 29.762 -0.008 0.000 1.373 109 H HN 0.486 nan 8.280 nan 0.000 0.497 110 G N 0.152 108.981 108.800 0.049 0.000 2.422 110 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 110 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 110 G C 1.853 176.808 174.900 0.091 0.000 1.140 110 G CA 0.601 45.705 45.100 0.007 0.000 0.775 110 G HN 0.283 nan 8.290 nan 0.000 0.545 111 R N 0.289 120.838 120.500 0.082 0.000 2.075 111 R HA 0.154 4.494 4.340 0.000 0.000 0.232 111 R C 2.518 178.874 176.300 0.094 0.000 1.126 111 R CA 0.927 57.061 56.100 0.057 0.000 0.963 111 R CB -0.763 29.562 30.300 0.042 0.000 0.858 111 R HN 0.391 nan 8.270 nan 0.000 0.435 112 L N -0.816 120.520 121.223 0.189 0.000 2.083 112 L HA -0.216 4.124 4.340 0.000 0.000 0.209 112 L C 2.469 179.555 176.870 0.359 0.000 1.083 112 L CA 1.884 56.907 54.840 0.306 0.000 0.752 112 L CB -0.614 41.623 42.059 0.296 0.000 0.899 112 L HN 0.470 nan 8.230 nan 0.000 0.433 113 H N 0.207 119.385 119.070 0.180 0.000 2.319 113 H HA -0.181 4.375 4.556 0.000 0.000 0.299 113 H C 2.528 177.897 175.328 0.068 0.000 1.092 113 H CA 1.559 57.692 56.048 0.141 0.000 1.302 113 H CB 0.263 30.088 29.762 0.105 0.000 1.373 113 H HN 0.195 nan 8.280 nan 0.000 0.497 114 R N 0.059 120.560 120.500 0.002 0.000 2.092 114 R HA -0.066 4.274 4.340 0.000 0.000 0.231 114 R C 2.453 178.654 176.300 -0.164 0.000 1.119 114 R CA 1.098 57.116 56.100 -0.135 0.000 0.970 114 R CB 0.003 30.230 30.300 -0.122 0.000 0.864 114 R HN 0.353 nan 8.270 nan 0.000 0.440 115 L N -0.351 120.718 121.223 -0.257 0.000 2.552 115 L HA 0.012 4.352 4.340 0.000 0.000 0.227 115 L C -0.001 176.321 176.870 -0.914 0.000 1.146 115 L CA 0.523 55.000 54.840 -0.606 0.000 0.858 115 L CB 0.258 41.829 42.059 -0.814 0.000 0.969 115 L HN 0.074 nan 8.230 nan 0.000 0.451 116 F N -1.087 118.892 119.950 0.048 0.000 2.627 116 F HA 0.373 4.900 4.527 0.000 0.000 0.344 116 F C -1.926 173.924 175.800 0.084 0.000 1.505 116 F CA -2.246 55.788 58.000 0.056 0.000 1.111 116 F CB -0.594 38.441 39.000 0.058 0.000 1.585 116 F HN -0.165 nan 8.300 nan 0.000 0.582 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.170 63.100 0.118 0.000 0.800 117 P CB 0.000 31.715 31.700 0.024 0.000 0.726