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 3ivp_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKEDKYDFRA LGLAIKEARK KQGLTREQVG AXIEIDPRYL TNIENKGQHP DATA SEQUENCE SLQVLYDLVS LLNVSVDEFF LPASSQVKST KRRQLENKID NFTDADLVIX DATA SEQUENCE ESVADGIVKS KEVGE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.607 176.600 0.012 0.000 0.988 3 K CA 0.000 56.294 56.287 0.012 0.000 0.838 3 K CB 0.000 32.506 32.500 0.009 0.000 1.064 4 K N 0.657 121.063 120.400 0.012 0.000 2.286 4 K HA 0.032 4.352 4.320 0.000 0.000 0.203 4 K C 1.146 177.758 176.600 0.019 0.000 1.078 4 K CA 0.747 57.042 56.287 0.012 0.000 0.957 4 K CB 0.127 32.631 32.500 0.006 0.000 1.018 4 K HN 0.121 nan 8.250 nan 0.000 0.484 5 E N 1.147 121.357 120.200 0.017 0.000 2.510 5 E HA -0.168 4.183 4.350 0.000 0.000 0.202 5 E C -0.061 176.556 176.600 0.029 0.000 1.072 5 E CA 0.933 57.345 56.400 0.020 0.000 0.883 5 E CB -0.016 29.693 29.700 0.015 0.000 0.818 5 E HN 0.243 nan 8.360 nan 0.000 0.548 6 D N 0.540 120.961 120.400 0.034 0.000 2.454 6 D HA 0.063 4.704 4.640 0.000 0.000 0.214 6 D C 0.039 176.379 176.300 0.067 0.000 1.088 6 D CA 0.115 54.140 54.000 0.042 0.000 0.855 6 D CB 0.415 41.234 40.800 0.032 0.000 1.025 6 D HN 0.104 nan 8.370 nan 0.000 0.502 7 K N 0.891 121.335 120.400 0.074 0.000 2.201 7 K HA 0.054 4.374 4.320 0.000 0.000 0.278 7 K C -0.716 175.989 176.600 0.174 0.000 1.027 7 K CA -0.568 55.793 56.287 0.123 0.000 0.909 7 K CB 0.867 33.411 32.500 0.073 0.000 1.062 7 K HN -0.190 nan 8.250 nan 0.000 0.465 8 Y N 3.645 124.031 120.300 0.144 0.000 2.632 8 Y HA -0.073 4.477 4.550 0.000 0.000 0.329 8 Y C 0.001 176.052 175.900 0.252 0.000 1.174 8 Y CA 0.232 58.411 58.100 0.131 0.000 1.469 8 Y CB 0.412 38.877 38.460 0.009 0.000 1.242 8 Y HN 0.574 nan 8.280 nan 0.000 0.540 9 D N 6.319 126.461 120.400 -0.429 0.000 2.374 9 D HA -0.064 4.576 4.640 0.000 0.000 0.240 9 D C 0.337 176.308 176.300 -0.548 0.000 1.229 9 D CA 0.036 53.854 54.000 -0.303 0.000 0.895 9 D CB -0.219 40.455 40.800 -0.210 0.000 1.046 9 D HN 0.653 nan 8.370 nan 0.000 0.498 10 F N 4.033 123.866 119.950 -0.196 0.000 2.699 10 F HA 0.061 4.588 4.527 0.000 0.000 0.298 10 F C 1.870 177.638 175.800 -0.055 0.000 1.154 10 F CA 0.497 58.489 58.000 -0.015 0.000 1.457 10 F CB 0.216 39.343 39.000 0.212 0.000 1.106 10 F HN 0.307 nan 8.300 nan 0.000 0.585 11 R N -0.129 120.310 120.500 -0.102 0.000 2.120 11 R HA -0.143 4.197 4.340 0.000 0.000 0.234 11 R C 2.458 178.600 176.300 -0.264 0.000 1.123 11 R CA 1.192 57.216 56.100 -0.127 0.000 0.975 11 R CB -0.610 29.665 30.300 -0.042 0.000 0.866 11 R HN 0.369 nan 8.270 nan 0.000 0.446 12 A N 1.095 123.747 122.820 -0.280 0.000 1.872 12 A HA -0.131 4.189 4.320 0.000 0.000 0.214 12 A C 2.035 179.182 177.584 -0.728 0.000 1.187 12 A CA 0.863 52.744 52.037 -0.259 0.000 0.614 12 A CB -0.481 18.536 19.000 0.029 0.000 0.826 12 A HN 0.214 nan 8.150 nan 0.000 0.442 13 L N 0.465 121.045 121.223 -1.073 0.000 2.042 13 L HA -0.074 4.266 4.340 0.000 0.000 0.210 13 L C 2.397 178.655 176.870 -1.020 0.000 1.076 13 L CA 2.379 56.389 54.840 -1.384 0.000 0.749 13 L CB -1.263 40.167 42.059 -1.047 0.000 0.893 13 L HN 0.327 nan 8.230 nan 0.000 0.432 14 G N -0.409 107.730 108.800 -1.102 0.000 2.476 14 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 14 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 14 G C 1.602 176.335 174.900 -0.277 0.000 1.164 14 G CA 1.148 45.963 45.100 -0.475 0.000 0.768 14 G HN 0.448 nan 8.290 nan 0.000 0.560 15 L N 1.209 122.261 121.223 -0.286 0.000 2.093 15 L HA 0.270 4.610 4.340 0.000 0.000 0.208 15 L C 3.052 179.821 176.870 -0.169 0.000 1.085 15 L CA 2.010 56.748 54.840 -0.171 0.000 0.755 15 L CB -0.724 41.261 42.059 -0.123 0.000 0.904 15 L HN 0.230 nan 8.230 nan 0.000 0.435 16 A N 0.054 122.711 122.820 -0.270 0.000 1.908 16 A HA -0.231 4.089 4.320 0.000 0.000 0.218 16 A C 2.282 179.785 177.584 -0.134 0.000 1.181 16 A CA 2.317 54.248 52.037 -0.177 0.000 0.627 16 A CB -0.973 17.862 19.000 -0.277 0.000 0.818 16 A HN 0.527 nan 8.150 nan 0.000 0.445 17 I N -0.504 119.955 120.570 -0.184 0.000 2.163 17 I HA -0.294 3.876 4.170 0.000 0.000 0.243 17 I C 2.599 178.672 176.117 -0.074 0.000 1.085 17 I CA 2.008 63.242 61.300 -0.110 0.000 1.347 17 I CB -0.263 37.680 38.000 -0.096 0.000 1.044 17 I HN 0.433 nan 8.210 nan 0.000 0.408 18 K N 0.772 121.126 120.400 -0.077 0.000 2.057 18 K HA -0.204 4.116 4.320 0.000 0.000 0.207 18 K C 2.001 178.577 176.600 -0.040 0.000 1.049 18 K CA 1.396 57.653 56.287 -0.050 0.000 0.931 18 K CB 0.062 32.535 32.500 -0.046 0.000 0.714 18 K HN 0.147 nan 8.250 nan 0.000 0.440 19 E N 0.534 120.708 120.200 -0.044 0.000 2.106 19 E HA -0.123 4.227 4.350 0.000 0.000 0.192 19 E C 1.907 178.495 176.600 -0.021 0.000 0.984 19 E CA 1.143 57.528 56.400 -0.026 0.000 0.806 19 E CB -0.285 29.404 29.700 -0.017 0.000 0.750 19 E HN 0.447 nan 8.360 nan 0.000 0.458 20 A N 1.435 124.239 122.820 -0.026 0.000 1.873 20 A HA -0.185 4.135 4.320 0.000 0.000 0.215 20 A C 2.245 179.815 177.584 -0.023 0.000 1.186 20 A CA 1.663 53.688 52.037 -0.021 0.000 0.616 20 A CB -0.513 18.473 19.000 -0.024 0.000 0.823 20 A HN 0.164 nan 8.150 nan 0.000 0.442 21 R N 0.005 120.488 120.500 -0.029 0.000 2.103 21 R HA -0.205 4.135 4.340 0.000 0.000 0.242 21 R C 2.017 178.305 176.300 -0.019 0.000 1.142 21 R CA 2.139 58.223 56.100 -0.026 0.000 0.960 21 R CB -0.241 30.042 30.300 -0.028 0.000 0.858 21 R HN 0.534 nan 8.270 nan 0.000 0.439 22 K N 0.040 120.429 120.400 -0.018 0.000 2.103 22 K HA -0.121 4.199 4.320 0.000 0.000 0.204 22 K C 2.102 178.695 176.600 -0.011 0.000 1.052 22 K CA 1.265 57.544 56.287 -0.013 0.000 0.945 22 K CB -0.039 32.454 32.500 -0.012 0.000 0.722 22 K HN 0.106 nan 8.250 nan 0.000 0.443 23 K N 1.346 121.739 120.400 -0.011 0.000 2.211 23 K HA -0.148 4.172 4.320 0.000 0.000 0.203 23 K C 1.493 178.088 176.600 -0.009 0.000 1.050 23 K CA 1.282 57.564 56.287 -0.009 0.000 0.945 23 K CB 0.210 32.706 32.500 -0.007 0.000 0.732 23 K HN 0.126 nan 8.250 nan 0.000 0.451 24 Q N -0.828 118.965 119.800 -0.011 0.000 2.403 24 Q HA 0.111 4.451 4.340 0.000 0.000 0.203 24 Q C 0.497 176.491 176.000 -0.010 0.000 0.932 24 Q CA 0.401 56.197 55.803 -0.011 0.000 0.945 24 Q CB 0.811 29.540 28.738 -0.015 0.000 1.045 24 Q HN 0.561 nan 8.270 nan 0.000 0.511 25 G N 0.900 109.694 108.800 -0.009 0.000 2.160 25 G HA2 -0.242 3.718 3.960 0.000 0.000 0.251 25 G HA3 -0.242 3.718 3.960 0.000 0.000 0.251 25 G C -0.319 174.576 174.900 -0.009 0.000 1.008 25 G CA -0.202 44.894 45.100 -0.008 0.000 0.724 25 G HN 0.158 nan 8.290 nan 0.000 0.514 26 L N 1.626 122.842 121.223 -0.011 0.000 2.312 26 L HA 0.638 4.978 4.340 0.000 0.000 0.281 26 L C 1.452 178.316 176.870 -0.010 0.000 1.070 26 L CA -0.137 54.696 54.840 -0.011 0.000 0.805 26 L CB 1.058 43.108 42.059 -0.015 0.000 1.174 26 L HN 0.428 nan 8.230 nan 0.000 0.434 27 T N 0.146 114.695 114.554 -0.007 0.000 2.816 27 T HA 0.336 4.686 4.350 0.000 0.000 0.282 27 T C 1.353 176.050 174.700 -0.006 0.000 0.993 27 T CA -0.507 61.589 62.100 -0.005 0.000 0.994 27 T CB 0.837 69.704 68.868 -0.002 0.000 1.025 27 T HN 0.549 nan 8.240 nan 0.000 0.529 28 R N 0.317 120.815 120.500 -0.004 0.000 2.096 28 R HA -0.095 4.245 4.340 0.000 0.000 0.235 28 R C 2.302 178.603 176.300 0.002 0.000 1.127 28 R CA 1.640 57.739 56.100 -0.003 0.000 0.968 28 R CB -0.312 29.989 30.300 0.001 0.000 0.861 28 R HN 0.703 nan 8.270 nan 0.000 0.440 29 E N 0.663 120.865 120.200 0.004 0.000 2.110 29 E HA -0.181 4.169 4.350 0.000 0.000 0.193 29 E C 1.962 178.564 176.600 0.004 0.000 0.988 29 E CA 1.168 57.572 56.400 0.007 0.000 0.804 29 E CB -0.054 29.650 29.700 0.006 0.000 0.745 29 E HN 0.362 nan 8.360 nan 0.000 0.458 30 Q N -0.076 119.724 119.800 -0.000 0.000 2.046 30 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 30 Q C 2.284 178.281 176.000 -0.005 0.000 0.975 30 Q CA 1.351 57.152 55.803 -0.003 0.000 0.836 30 Q CB -0.079 28.656 28.738 -0.005 0.000 0.896 30 Q HN 0.164 nan 8.270 nan 0.000 0.428 31 V N 0.558 120.466 119.914 -0.009 0.000 2.332 31 V HA -0.247 3.873 4.120 0.000 0.000 0.248 31 V C 2.214 178.303 176.094 -0.007 0.000 1.055 31 V CA 2.062 64.354 62.300 -0.015 0.000 1.038 31 V CB -1.148 30.662 31.823 -0.022 0.000 0.651 31 V HN 0.560 nan 8.190 nan 0.000 0.450 32 G N -0.612 108.190 108.800 0.002 0.000 2.422 32 G HA2 -0.005 3.956 3.960 0.000 0.000 0.218 32 G HA3 -0.005 3.956 3.960 0.000 0.000 0.218 32 G C 0.906 175.816 174.900 0.016 0.000 1.146 32 G CA 0.733 45.843 45.100 0.016 0.000 0.769 32 G HN 0.686 nan 8.290 nan 0.000 0.547 36 E N 2.164 122.379 120.200 0.025 0.000 2.468 36 E HA -0.151 4.199 4.350 0.000 0.000 0.264 36 E C -0.262 176.372 176.600 0.057 0.000 1.069 36 E CA 1.226 57.647 56.400 0.036 0.000 0.768 36 E CB -2.096 27.624 29.700 0.035 0.000 1.332 36 E HN 0.896 nan 8.360 nan 0.000 0.398 37 I N -2.991 117.619 120.570 0.067 0.000 2.740 37 I HA 0.523 4.693 4.170 0.000 0.000 0.303 37 I C 0.280 176.460 176.117 0.104 0.000 1.044 37 I CA -1.136 60.236 61.300 0.119 0.000 1.064 37 I CB 1.971 40.066 38.000 0.158 0.000 1.249 37 I HN -0.261 nan 8.210 nan 0.000 0.433 38 D N 5.868 126.347 120.400 0.133 0.000 2.450 38 D HA 0.120 4.760 4.640 0.000 0.000 0.247 38 D C -1.677 174.689 176.300 0.111 0.000 1.162 38 D CA -1.495 52.567 54.000 0.104 0.000 0.879 38 D CB 1.622 42.480 40.800 0.095 0.000 1.163 38 D HN 0.366 nan 8.370 nan 0.000 0.472 39 P HA -0.105 nan 4.420 nan 0.000 0.220 39 P C 1.092 178.427 177.300 0.058 0.000 1.144 39 P CA 1.041 64.169 63.100 0.047 0.000 0.800 39 P CB 0.248 31.967 31.700 0.031 0.000 0.772 40 R N -2.224 118.323 120.500 0.078 0.000 2.119 40 R HA -0.108 4.232 4.340 0.000 0.000 0.222 40 R C 2.323 178.707 176.300 0.139 0.000 1.088 40 R CA 0.878 57.028 56.100 0.084 0.000 0.984 40 R CB -0.836 29.504 30.300 0.067 0.000 0.884 40 R HN 0.199 nan 8.270 nan 0.000 0.447 41 Y N 1.488 121.792 120.300 0.007 0.000 2.200 41 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 41 Y C 1.915 177.823 175.900 0.014 0.000 1.137 41 Y CA 0.883 58.987 58.100 0.007 0.000 1.163 41 Y CB -0.462 37.999 38.460 0.003 0.000 0.988 41 Y HN -0.045 nan 8.280 nan 0.000 0.518 42 L N 0.055 121.272 121.223 -0.009 0.000 2.013 42 L HA -0.222 4.118 4.340 0.000 0.000 0.212 42 L C 2.248 179.095 176.870 -0.038 0.000 1.073 42 L CA 2.736 57.522 54.840 -0.090 0.000 0.753 42 L CB -1.396 40.636 42.059 -0.044 0.000 0.890 42 L HN 0.268 nan 8.230 nan 0.000 0.432 43 T N 0.106 114.665 114.554 0.009 0.000 2.665 43 T HA -0.189 4.161 4.350 0.000 0.000 0.268 43 T C 1.721 176.437 174.700 0.028 0.000 1.035 43 T CA 1.733 63.844 62.100 0.019 0.000 1.151 43 T CB -0.389 68.497 68.868 0.029 0.000 0.862 43 T HN 0.377 nan 8.240 nan 0.000 0.438 44 N N 0.912 119.639 118.700 0.046 0.000 2.142 44 N HA 0.060 4.800 4.740 0.000 0.000 0.186 44 N C 1.894 177.437 175.510 0.056 0.000 1.023 44 N CA 0.789 53.877 53.050 0.062 0.000 0.852 44 N CB -0.456 38.095 38.487 0.108 0.000 0.998 44 N HN 0.389 nan 8.380 nan 0.000 0.424 45 I N 1.363 121.929 120.570 -0.006 0.000 2.208 45 I HA -0.236 3.934 4.170 0.000 0.000 0.245 45 I C 1.889 178.111 176.117 0.175 0.000 1.097 45 I CA 1.322 62.634 61.300 0.020 0.000 1.363 45 I CB -0.116 37.776 38.000 -0.181 0.000 1.051 45 I HN 0.172 nan 8.210 nan 0.000 0.413 46 E N 0.122 120.365 120.200 0.072 0.000 2.170 46 E HA -0.067 4.283 4.350 0.000 0.000 0.191 46 E C 1.473 178.090 176.600 0.028 0.000 0.981 46 E CA 0.852 57.276 56.400 0.041 0.000 0.830 46 E CB 0.017 29.716 29.700 -0.001 0.000 0.775 46 E HN 0.596 nan 8.360 nan 0.000 0.470 47 N N -0.483 118.240 118.700 0.039 0.000 2.348 47 N HA 0.062 4.802 4.740 0.000 0.000 0.183 47 N C 0.845 176.379 175.510 0.041 0.000 1.094 47 N CA 0.160 53.226 53.050 0.027 0.000 0.885 47 N CB 0.622 39.121 38.487 0.020 0.000 1.065 47 N HN -0.169 nan 8.380 nan 0.000 0.472 48 K N 0.097 120.537 120.400 0.067 0.000 2.533 48 K HA 0.198 4.518 4.320 0.000 0.000 0.202 48 K C 0.427 177.086 176.600 0.098 0.000 1.096 48 K CA -0.054 56.272 56.287 0.065 0.000 1.056 48 K CB 1.246 33.777 32.500 0.053 0.000 0.890 48 K HN 0.175 nan 8.250 nan 0.000 0.552 49 G N 2.658 111.557 108.800 0.166 0.000 2.203 49 G HA2 -0.348 3.613 3.960 0.000 0.000 0.263 49 G HA3 -0.348 3.613 3.960 0.000 0.000 0.263 49 G C 0.129 175.189 174.900 0.266 0.000 1.012 49 G CA 0.985 46.257 45.100 0.285 0.000 0.749 49 G HN 0.422 nan 8.290 nan 0.000 0.512 50 Q N 0.727 120.620 119.800 0.155 0.000 2.289 50 Q HA 0.338 4.678 4.340 0.000 0.000 0.273 50 Q C 0.355 176.323 176.000 -0.053 0.000 1.029 50 Q CA -0.149 55.694 55.803 0.066 0.000 0.896 50 Q CB 0.059 28.845 28.738 0.079 0.000 1.182 50 Q HN 0.617 nan 8.270 nan 0.000 0.385 51 H N 6.012 124.952 119.070 -0.217 0.000 2.899 51 H HA 0.177 4.734 4.556 0.000 0.000 0.303 51 H C -1.801 173.363 175.328 -0.272 0.000 1.042 51 H CA -1.958 53.845 56.048 -0.409 0.000 1.479 51 H CB 0.504 30.176 29.762 -0.150 0.000 1.493 51 H HN 0.676 nan 8.280 nan 0.000 0.534 52 P HA -0.022 nan 4.420 nan 0.000 0.274 52 P C -0.111 177.203 177.300 0.023 0.000 1.237 52 P CA -0.575 62.463 63.100 -0.104 0.000 0.793 52 P CB 0.978 32.535 31.700 -0.239 0.000 0.977 53 S N 1.156 116.936 115.700 0.133 0.000 2.572 53 S HA -0.046 4.424 4.470 0.000 0.000 0.267 53 S C 1.459 176.104 174.600 0.075 0.000 1.361 53 S CA -0.418 57.841 58.200 0.098 0.000 1.009 53 S CB -0.278 62.988 63.200 0.110 0.000 0.888 53 S HN 0.523 nan 8.310 nan 0.000 0.553 54 L N 0.509 121.778 121.223 0.076 0.000 2.042 54 L HA -0.166 4.174 4.340 0.000 0.000 0.210 54 L C 2.895 179.839 176.870 0.123 0.000 1.076 54 L CA 2.190 57.084 54.840 0.089 0.000 0.749 54 L CB -0.650 41.451 42.059 0.071 0.000 0.893 54 L HN 0.965 nan 8.230 nan 0.000 0.432 55 Q N -0.502 119.368 119.800 0.117 0.000 2.045 55 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 55 Q C 1.948 178.052 176.000 0.173 0.000 0.991 55 Q CA 2.892 58.790 55.803 0.157 0.000 0.851 55 Q CB -0.562 28.247 28.738 0.118 0.000 0.911 55 Q HN 0.448 nan 8.270 nan 0.000 0.418 56 V N 0.305 120.292 119.914 0.122 0.000 2.453 56 V HA -0.168 3.952 4.120 0.000 0.000 0.247 56 V C 2.226 178.335 176.094 0.024 0.000 1.048 56 V CA 1.259 63.603 62.300 0.073 0.000 1.049 56 V CB -0.686 31.194 31.823 0.094 0.000 0.672 56 V HN 0.433 nan 8.190 nan 0.000 0.457 57 L N 0.083 121.331 121.223 0.041 0.000 1.997 57 L HA -0.273 4.067 4.340 0.000 0.000 0.216 57 L C 2.376 179.277 176.870 0.052 0.000 1.074 57 L CA 2.624 57.495 54.840 0.051 0.000 0.763 57 L CB -1.036 41.072 42.059 0.082 0.000 0.890 57 L HN 0.506 nan 8.230 nan 0.000 0.434 58 Y N 0.493 120.796 120.300 0.004 0.000 2.128 58 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 58 Y C 2.301 178.200 175.900 -0.001 0.000 1.154 58 Y CA 2.204 60.303 58.100 -0.001 0.000 1.149 58 Y CB -0.724 37.740 38.460 0.006 0.000 0.976 58 Y HN 0.371 nan 8.280 nan 0.000 0.505 59 D N 0.272 120.497 120.400 -0.292 0.000 2.144 59 D HA -0.179 4.461 4.640 0.000 0.000 0.199 59 D C 2.388 178.525 176.300 -0.272 0.000 0.984 59 D CA 1.572 55.352 54.000 -0.366 0.000 0.834 59 D CB -0.372 40.362 40.800 -0.110 0.000 0.955 59 D HN 0.426 nan 8.370 nan 0.000 0.465 60 L N 0.649 121.776 121.223 -0.161 0.000 1.994 60 L HA -0.155 4.185 4.340 0.000 0.000 0.208 60 L C 2.637 179.429 176.870 -0.130 0.000 1.071 60 L CA 1.092 55.861 54.840 -0.117 0.000 0.745 60 L CB -0.474 41.545 42.059 -0.066 0.000 0.892 60 L HN 0.032 nan 8.230 nan 0.000 0.431 61 V N -3.975 115.857 119.914 -0.136 0.000 2.788 61 V HA -0.077 4.043 4.120 0.000 0.000 0.251 61 V C 2.473 178.487 176.094 -0.134 0.000 1.068 61 V CA 1.306 63.542 62.300 -0.105 0.000 1.090 61 V CB -0.348 31.433 31.823 -0.071 0.000 0.710 61 V HN 0.498 nan 8.190 nan 0.000 0.467 62 S N 1.030 116.578 115.700 -0.253 0.000 2.387 62 S HA -0.098 4.372 4.470 0.000 0.000 0.226 62 S C 1.923 176.414 174.600 -0.181 0.000 1.026 62 S CA 1.412 59.463 58.200 -0.247 0.000 0.972 62 S CB -0.624 62.282 63.200 -0.490 0.000 0.814 62 S HN 0.526 nan 8.310 nan 0.000 0.477 63 L N 1.090 122.196 121.223 -0.195 0.000 2.046 63 L HA 0.169 4.509 4.340 0.000 0.000 0.208 63 L C 2.025 178.849 176.870 -0.078 0.000 1.077 63 L CA 1.734 56.504 54.840 -0.116 0.000 0.747 63 L CB -0.404 41.592 42.059 -0.105 0.000 0.896 63 L HN 0.368 nan 8.230 nan 0.000 0.432 64 L N -1.076 120.101 121.223 -0.077 0.000 2.585 64 L HA 0.161 4.501 4.340 0.000 0.000 0.226 64 L C 0.624 177.469 176.870 -0.043 0.000 1.113 64 L CA 0.256 55.064 54.840 -0.054 0.000 0.876 64 L CB -0.213 41.814 42.059 -0.053 0.000 1.072 64 L HN 0.431 nan 8.230 nan 0.000 0.468 65 N N 0.547 119.218 118.700 -0.049 0.000 2.756 65 N HA -0.166 4.574 4.740 0.000 0.000 0.248 65 N C -0.929 174.569 175.510 -0.021 0.000 1.062 65 N CA 0.226 53.258 53.050 -0.031 0.000 0.696 65 N CB -1.110 37.365 38.487 -0.020 0.000 0.946 65 N HN 0.010 nan 8.380 nan 0.000 0.548 66 V N 0.758 120.656 119.914 -0.027 0.000 2.427 66 V HA 0.396 4.517 4.120 0.000 0.000 0.286 66 V C 0.755 176.849 176.094 -0.001 0.000 1.034 66 V CA -0.556 61.738 62.300 -0.010 0.000 0.893 66 V CB 1.611 33.415 31.823 -0.032 0.000 0.982 66 V HN 0.413 nan 8.190 nan 0.000 0.452 67 S N 3.793 119.513 115.700 0.033 0.000 2.430 67 S HA 0.157 4.627 4.470 0.000 0.000 0.282 67 S C 0.965 175.596 174.600 0.052 0.000 1.186 67 S CA -0.540 57.675 58.200 0.025 0.000 1.060 67 S CB 0.865 64.075 63.200 0.016 0.000 0.966 67 S HN 0.494 nan 8.310 nan 0.000 0.501 68 V N 4.959 124.835 119.914 -0.063 0.000 2.453 68 V HA -0.069 4.051 4.120 0.000 0.000 0.247 68 V C 1.924 177.904 176.094 -0.191 0.000 1.048 68 V CA 1.656 63.816 62.300 -0.232 0.000 1.049 68 V CB -0.573 30.952 31.823 -0.498 0.000 0.672 68 V HN 0.725 nan 8.190 nan 0.000 0.457 69 D N -0.013 120.329 120.400 -0.097 0.000 2.190 69 D HA -0.220 4.420 4.640 0.000 0.000 0.200 69 D C 2.122 178.407 176.300 -0.025 0.000 0.992 69 D CA 1.369 55.353 54.000 -0.026 0.000 0.854 69 D CB -0.190 40.600 40.800 -0.016 0.000 0.936 69 D HN 0.582 nan 8.370 nan 0.000 0.462 70 E N -0.949 119.199 120.200 -0.087 0.000 2.160 70 E HA -0.164 4.186 4.350 0.000 0.000 0.195 70 E C 1.086 177.403 176.600 -0.473 0.000 0.991 70 E CA 0.808 57.031 56.400 -0.296 0.000 0.810 70 E CB -0.007 29.453 29.700 -0.401 0.000 0.742 70 E HN 0.301 nan 8.360 nan 0.000 0.466 71 F N -1.790 118.193 119.950 0.054 0.000 2.720 71 F HA 0.149 4.676 4.527 0.000 0.000 0.301 71 F C 1.200 177.265 175.800 0.441 0.000 1.103 71 F CA -0.270 57.849 58.000 0.199 0.000 1.291 71 F CB 0.497 39.597 39.000 0.167 0.000 1.086 71 F HN 0.016 nan 8.300 nan 0.000 0.592 72 F N -0.030 120.004 119.950 0.140 0.000 2.622 72 F HA 0.343 4.870 4.527 0.000 0.000 0.288 72 F C 0.589 176.405 175.800 0.027 0.000 1.120 72 F CA -0.066 57.957 58.000 0.038 0.000 1.423 72 F CB -0.258 38.719 39.000 -0.038 0.000 1.127 72 F HN -0.318 nan 8.300 nan 0.000 0.588 73 L N 1.637 122.977 121.223 0.195 0.000 2.342 73 L HA 0.416 4.756 4.340 0.000 0.000 0.271 73 L C -2.133 174.769 176.870 0.054 0.000 1.008 73 L CA -2.018 52.883 54.840 0.102 0.000 0.818 73 L CB 1.429 43.530 42.059 0.070 0.000 1.296 73 L HN -0.230 nan 8.230 nan 0.000 0.427 74 P HA 0.120 nan 4.420 nan 0.000 0.267 74 P C -0.699 176.599 177.300 -0.003 0.000 1.209 74 P CA -0.272 62.839 63.100 0.019 0.000 0.763 74 P CB 0.972 32.684 31.700 0.019 0.000 0.816 75 A N 2.799 125.606 122.820 -0.021 0.000 2.450 75 A HA 0.313 4.633 4.320 0.000 0.000 0.255 75 A C 1.299 178.869 177.584 -0.023 0.000 1.096 75 A CA 0.051 52.067 52.037 -0.035 0.000 0.778 75 A CB 0.163 19.129 19.000 -0.057 0.000 1.031 75 A HN 0.597 nan 8.150 nan 0.000 0.494 76 S N 1.559 117.246 115.700 -0.022 0.000 2.650 76 S HA 0.140 4.610 4.470 0.000 0.000 0.182 76 S C 0.980 175.568 174.600 -0.021 0.000 0.832 76 S CA 1.197 59.387 58.200 -0.018 0.000 0.860 76 S CB -0.596 62.596 63.200 -0.013 0.000 0.818 76 S HN 2.329 nan 8.310 nan 0.000 0.600 77 S N 1.489 117.175 115.700 -0.023 0.000 3.280 77 S HA -0.262 4.208 4.470 0.000 0.000 0.349 77 S C 0.371 174.958 174.600 -0.022 0.000 0.936 77 S CA 1.401 59.586 58.200 -0.024 0.000 1.301 77 S CB -2.306 60.876 63.200 -0.030 0.000 0.907 77 S HN 0.827 nan 8.310 nan 0.000 0.516 78 Q N 0.220 120.009 119.800 -0.018 0.000 2.225 78 Q HA 0.382 4.722 4.340 0.000 0.000 0.193 78 Q C 0.674 176.665 176.000 -0.015 0.000 0.990 78 Q CA 0.402 56.196 55.803 -0.015 0.000 0.841 78 Q CB -0.199 28.532 28.738 -0.012 0.000 0.941 78 Q HN 0.550 nan 8.270 nan 0.000 0.516 79 V N 2.774 122.680 119.914 -0.014 0.000 2.242 79 V HA 0.078 4.198 4.120 0.000 0.000 0.242 79 V C 0.181 176.266 176.094 -0.015 0.000 1.240 79 V CA -0.001 62.292 62.300 -0.013 0.000 1.211 79 V CB -0.369 31.448 31.823 -0.011 0.000 1.338 79 V HN 0.269 nan 8.190 nan 0.000 0.499 80 K N 2.711 123.102 120.400 -0.016 0.000 3.358 80 K HA 0.046 4.366 4.320 0.000 0.000 0.297 80 K C 0.930 177.520 176.600 -0.017 0.000 1.064 80 K CA 0.120 56.396 56.287 -0.018 0.000 1.144 80 K CB -0.818 31.671 32.500 -0.018 0.000 1.289 80 K HN 0.625 nan 8.250 nan 0.000 0.372 81 S N -0.080 115.611 115.700 -0.016 0.000 2.626 81 S HA -0.078 4.392 4.470 0.000 0.000 0.303 81 S C 0.996 175.586 174.600 -0.017 0.000 1.256 81 S CA 0.300 58.491 58.200 -0.015 0.000 1.069 81 S CB 0.431 63.622 63.200 -0.014 0.000 0.807 81 S HN 0.600 nan 8.310 nan 0.000 0.500 82 T N 5.206 119.751 114.554 -0.015 0.000 2.759 82 T HA -0.141 4.209 4.350 0.000 0.000 0.269 82 T C 1.765 176.454 174.700 -0.018 0.000 1.042 82 T CA 1.651 63.741 62.100 -0.016 0.000 1.140 82 T CB -0.266 68.594 68.868 -0.013 0.000 0.864 82 T HN 0.643 nan 8.240 nan 0.000 0.455 83 K N 1.357 121.747 120.400 -0.017 0.000 2.002 83 K HA -0.008 4.312 4.320 0.000 0.000 0.209 83 K C 2.437 179.022 176.600 -0.024 0.000 1.048 83 K CA 1.296 57.572 56.287 -0.018 0.000 0.930 83 K CB -0.237 32.254 32.500 -0.015 0.000 0.714 83 K HN 0.208 nan 8.250 nan 0.000 0.438 84 R N 0.124 120.609 120.500 -0.024 0.000 2.081 84 R HA -0.081 4.259 4.340 0.000 0.000 0.235 84 R C 2.263 178.541 176.300 -0.036 0.000 1.131 84 R CA 1.535 57.618 56.100 -0.029 0.000 0.960 84 R CB -0.118 30.167 30.300 -0.025 0.000 0.856 84 R HN 0.107 nan 8.270 nan 0.000 0.436 85 R N 0.207 120.688 120.500 -0.032 0.000 2.097 85 R HA -0.218 4.122 4.340 0.000 0.000 0.236 85 R C 2.480 178.754 176.300 -0.043 0.000 1.135 85 R CA 2.457 58.536 56.100 -0.035 0.000 0.934 85 R CB -0.310 29.973 30.300 -0.028 0.000 0.846 85 R HN 0.432 nan 8.270 nan 0.000 0.431 86 Q N 0.167 119.944 119.800 -0.039 0.000 2.096 86 Q HA -0.204 4.137 4.340 0.000 0.000 0.204 86 Q C 2.177 178.140 176.000 -0.062 0.000 0.982 86 Q CA 1.487 57.264 55.803 -0.043 0.000 0.850 86 Q CB -0.231 28.488 28.738 -0.032 0.000 0.901 86 Q HN 0.214 nan 8.270 nan 0.000 0.422 87 L N 1.202 122.387 121.223 -0.064 0.000 2.012 87 L HA -0.219 4.121 4.340 0.000 0.000 0.210 87 L C 1.855 178.647 176.870 -0.131 0.000 1.073 87 L CA 1.918 56.705 54.840 -0.089 0.000 0.748 87 L CB -0.282 41.737 42.059 -0.068 0.000 0.891 87 L HN 0.154 nan 8.230 nan 0.000 0.431 88 E N -0.738 119.399 120.200 -0.104 0.000 2.150 88 E HA -0.224 4.126 4.350 0.000 0.000 0.193 88 E C 1.918 178.443 176.600 -0.126 0.000 0.985 88 E CA 0.960 57.293 56.400 -0.113 0.000 0.814 88 E CB -0.358 29.297 29.700 -0.075 0.000 0.752 88 E HN 0.590 nan 8.360 nan 0.000 0.466 89 N N 1.570 120.209 118.700 -0.102 0.000 2.188 89 N HA -0.173 4.567 4.740 0.000 0.000 0.184 89 N C 1.396 176.832 175.510 -0.124 0.000 1.018 89 N CA 1.135 54.130 53.050 -0.091 0.000 0.858 89 N CB 0.137 38.588 38.487 -0.060 0.000 0.989 89 N HN 0.064 nan 8.380 nan 0.000 0.426 90 K N 0.348 120.650 120.400 -0.163 0.000 2.217 90 K HA -0.005 4.315 4.320 0.000 0.000 0.202 90 K C 1.790 178.092 176.600 -0.496 0.000 1.051 90 K CA 1.021 57.180 56.287 -0.214 0.000 0.952 90 K CB -0.005 32.393 32.500 -0.171 0.000 0.736 90 K HN 0.448 nan 8.250 nan 0.000 0.453 91 I N -2.792 117.417 120.570 -0.601 0.000 3.928 91 I HA 0.123 4.293 4.170 0.000 0.000 0.335 91 I C 0.597 176.465 176.117 -0.415 0.000 1.325 91 I CA 0.055 60.752 61.300 -1.006 0.000 1.107 91 I CB 0.282 37.797 38.000 -0.808 0.000 1.014 91 I HN -0.177 nan 8.210 nan 0.000 0.400 92 D N 2.728 122.996 120.400 -0.221 0.000 2.116 92 D HA -0.202 4.438 4.640 0.000 0.000 0.193 92 D C 1.026 177.328 176.300 0.004 0.000 0.998 92 D CA 1.672 55.625 54.000 -0.079 0.000 0.836 92 D CB -0.267 40.500 40.800 -0.055 0.000 0.951 92 D HN 0.579 nan 8.370 nan 0.000 0.449 93 N N -0.697 118.038 118.700 0.058 0.000 2.346 93 N HA 0.046 4.786 4.740 0.000 0.000 0.225 93 N C -0.542 175.171 175.510 0.338 0.000 1.144 93 N CA -0.382 52.761 53.050 0.155 0.000 0.837 93 N CB 0.214 38.779 38.487 0.131 0.000 1.069 93 N HN -0.050 nan 8.380 nan 0.000 0.487 94 F N 1.249 121.199 119.950 -0.000 0.000 2.384 94 F HA 0.193 4.720 4.527 0.000 0.000 0.338 94 F C 1.583 177.383 175.800 0.001 0.000 1.103 94 F CA -1.703 56.297 58.000 0.000 0.000 1.157 94 F CB 0.525 39.525 39.000 -0.000 0.000 1.167 94 F HN -0.062 nan 8.300 nan 0.000 0.529 95 T N -1.339 113.277 114.554 0.103 0.000 2.788 95 T HA 0.150 4.500 4.350 0.000 0.000 0.287 95 T C 0.803 175.537 174.700 0.058 0.000 1.007 95 T CA -0.679 61.450 62.100 0.049 0.000 1.005 95 T CB 0.831 69.693 68.868 -0.009 0.000 1.012 95 T HN 0.418 nan 8.240 nan 0.000 0.530 96 D N 0.531 120.955 120.400 0.039 0.000 2.178 96 D HA 0.024 4.664 4.640 0.000 0.000 0.202 96 D C 2.336 178.649 176.300 0.023 0.000 0.974 96 D CA 1.439 55.462 54.000 0.039 0.000 0.841 96 D CB -0.792 40.025 40.800 0.028 0.000 0.953 96 D HN 0.722 nan 8.370 nan 0.000 0.478 97 A N 1.411 124.230 122.820 -0.002 0.000 1.883 97 A HA -0.224 4.096 4.320 0.000 0.000 0.217 97 A C 1.820 179.385 177.584 -0.032 0.000 1.186 97 A CA 1.853 53.879 52.037 -0.019 0.000 0.624 97 A CB -0.487 18.493 19.000 -0.035 0.000 0.822 97 A HN 0.080 nan 8.150 nan 0.000 0.444 98 D N 0.178 120.535 120.400 -0.071 0.000 2.104 98 D HA -0.147 4.493 4.640 0.000 0.000 0.194 98 D C 1.930 178.263 176.300 0.055 0.000 0.994 98 D CA 1.307 55.232 54.000 -0.125 0.000 0.830 98 D CB -0.447 40.093 40.800 -0.435 0.000 0.959 98 D HN 0.478 nan 8.370 nan 0.000 0.452 99 L N 0.683 121.980 121.223 0.123 0.000 2.191 99 L HA -0.126 4.214 4.340 0.000 0.000 0.212 99 L C 2.557 179.474 176.870 0.078 0.000 1.103 99 L CA 0.314 55.239 54.840 0.141 0.000 0.769 99 L CB -0.278 41.853 42.059 0.120 0.000 0.908 99 L HN -0.073 nan 8.230 nan 0.000 0.438 100 V N 0.251 120.192 119.914 0.046 0.000 2.343 100 V HA -0.215 3.905 4.120 0.000 0.000 0.247 100 V C 1.661 177.773 176.094 0.030 0.000 1.051 100 V CA 1.050 63.368 62.300 0.029 0.000 1.036 100 V CB -0.229 31.603 31.823 0.014 0.000 0.654 100 V HN 0.195 nan 8.190 nan 0.000 0.451 104 S N 0.491 116.206 115.700 0.025 0.000 2.402 104 S HA -0.073 4.397 4.470 0.000 0.000 0.229 104 S C 1.909 176.520 174.600 0.018 0.000 1.021 104 S CA 1.266 59.477 58.200 0.018 0.000 0.974 104 S CB -0.245 62.965 63.200 0.016 0.000 0.800 104 S HN 0.165 nan 8.310 nan 0.000 0.484 105 V N 2.878 122.806 119.914 0.024 0.000 2.255 105 V HA -0.161 3.959 4.120 0.000 0.000 0.247 105 V C 3.243 179.347 176.094 0.017 0.000 1.051 105 V CA 1.839 64.152 62.300 0.022 0.000 1.018 105 V CB -1.708 30.133 31.823 0.029 0.000 0.641 105 V HN 0.682 nan 8.190 nan 0.000 0.445 106 A N 0.097 122.927 122.820 0.018 0.000 1.892 106 A HA -0.290 4.030 4.320 0.000 0.000 0.218 106 A C 1.994 179.584 177.584 0.010 0.000 1.188 106 A CA 2.241 54.285 52.037 0.012 0.000 0.631 106 A CB -0.726 18.282 19.000 0.012 0.000 0.822 106 A HN 0.585 nan 8.150 nan 0.000 0.447 107 D N -0.549 119.857 120.400 0.011 0.000 2.178 107 D HA -0.063 4.577 4.640 0.000 0.000 0.202 107 D C 2.048 178.353 176.300 0.008 0.000 0.974 107 D CA 1.343 55.348 54.000 0.009 0.000 0.841 107 D CB -0.684 40.122 40.800 0.009 0.000 0.953 107 D HN 0.465 nan 8.370 nan 0.000 0.478 108 G N 0.893 109.698 108.800 0.009 0.000 2.408 108 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 108 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 108 G C 1.802 176.706 174.900 0.007 0.000 1.150 108 G CA 0.147 45.252 45.100 0.008 0.000 0.776 108 G HN 0.248 nan 8.290 nan 0.000 0.542 109 I N 1.047 121.621 120.570 0.007 0.000 2.252 109 I HA -0.160 4.010 4.170 0.000 0.000 0.245 109 I C 2.954 179.074 176.117 0.005 0.000 1.102 109 I CA 1.167 62.470 61.300 0.006 0.000 1.385 109 I CB -0.155 37.849 38.000 0.006 0.000 1.064 109 I HN 0.195 nan 8.210 nan 0.000 0.414 110 V N -1.619 118.298 119.914 0.005 0.000 2.358 110 V HA -0.178 3.942 4.120 0.000 0.000 0.246 110 V C 2.485 178.581 176.094 0.004 0.000 1.047 110 V CA 1.282 63.584 62.300 0.004 0.000 1.035 110 V CB -0.783 31.042 31.823 0.004 0.000 0.658 110 V HN 0.230 nan 8.190 nan 0.000 0.452 111 K N 0.982 121.384 120.400 0.004 0.000 2.020 111 K HA -0.150 4.170 4.320 0.000 0.000 0.212 111 K C 2.528 179.130 176.600 0.003 0.000 1.050 111 K CA 2.067 58.356 56.287 0.004 0.000 0.929 111 K CB -0.877 31.626 32.500 0.004 0.000 0.714 111 K HN 0.617 nan 8.250 nan 0.000 0.443 112 S N 0.983 116.685 115.700 0.004 0.000 2.365 112 S HA -0.189 4.281 4.470 0.000 0.000 0.221 112 S C 2.018 176.620 174.600 0.003 0.000 1.037 112 S CA 1.718 59.920 58.200 0.003 0.000 1.060 112 S CB -0.197 63.005 63.200 0.004 0.000 0.974 112 S HN 0.301 nan 8.310 nan 0.000 0.427 113 K N 0.799 121.201 120.400 0.003 0.000 2.009 113 K HA -0.112 4.208 4.320 0.000 0.000 0.210 113 K C 2.337 178.938 176.600 0.002 0.000 1.049 113 K CA 1.507 57.795 56.287 0.002 0.000 0.929 113 K CB -0.127 32.374 32.500 0.002 0.000 0.714 113 K HN 0.356 nan 8.250 nan 0.000 0.440 114 E N -0.194 120.007 120.200 0.002 0.000 2.000 114 E HA -0.192 4.158 4.350 0.000 0.000 0.199 114 E C 1.952 178.553 176.600 0.002 0.000 1.011 114 E CA 1.852 58.253 56.400 0.002 0.000 0.836 114 E CB -0.177 29.524 29.700 0.002 0.000 0.778 114 E HN 0.281 nan 8.360 nan 0.000 0.462 115 V N -1.005 118.910 119.914 0.002 0.000 3.141 115 V HA 0.064 4.184 4.120 0.000 0.000 0.265 115 V C 1.859 177.954 176.094 0.002 0.000 1.126 115 V CA 1.692 63.994 62.300 0.002 0.000 1.141 115 V CB -0.515 31.309 31.823 0.002 0.000 0.743 115 V HN 0.279 nan 8.190 nan 0.000 0.492 116 G N 1.656 110.457 108.800 0.002 0.000 2.394 116 G HA2 -0.093 3.867 3.960 0.000 0.000 0.215 116 G HA3 -0.093 3.867 3.960 0.000 0.000 0.215 116 G C 0.799 175.699 174.900 0.001 0.000 1.165 116 G CA 0.746 45.847 45.100 0.002 0.000 0.784 116 G HN 0.846 nan 8.290 nan 0.000 0.535 117 E N 0.000 120.201 120.200 0.001 0.000 2.725 117 E HA 0.000 4.350 4.350 0.000 0.000 0.291 117 E CA 0.000 56.401 56.400 0.001 0.000 0.976 117 E CB 0.000 29.701 29.700 0.001 0.000 0.812 117 E HN 0.000 nan 8.360 nan 0.000 0.440