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 2xjz_1_C DATA FIRST_RESID 24 DATA SEQUENCE GGCQXXXXXX XXXXXXXQYW HEDCLSCDLC GCRLGEVGRR LYYKLGRKLC DATA SEQUENCE RRDYLRLFGQ DGLCASCDKR IRAYEMTMRV KDKVYHLECF KCAACQKHFC DATA SEQUENCE VGDRYLLINS DIVCEQDIYE WTKIN 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 24 G C 0.000 175.029 174.900 0.215 0.000 0.946 24 G CA 0.000 45.203 45.100 0.171 0.000 0.502 25 G N -1.198 107.733 108.800 0.217 0.000 2.727 25 G HA2 0.255 4.215 3.960 -0.000 0.000 0.207 25 G HA3 0.255 4.215 3.960 -0.000 0.000 0.207 25 G C 1.573 176.538 174.900 0.107 0.000 1.060 25 G CA 1.572 46.770 45.100 0.162 0.000 0.814 25 G HN 1.487 nan 8.290 nan 0.000 0.576 26 C N -1.011 118.347 119.300 0.097 0.000 2.520 26 C HA 0.536 4.996 4.460 -0.000 0.000 0.291 26 C C 1.056 176.074 174.990 0.047 0.000 1.364 26 C CA 0.119 59.172 59.018 0.059 0.000 1.781 26 C CB -0.557 27.207 27.740 0.040 0.000 2.171 26 C HN 0.465 nan 8.230 nan 0.000 0.516 42 Y N 0.237 120.010 120.300 -0.880 0.000 2.334 42 Y HA 0.606 5.156 4.550 -0.000 0.000 0.328 42 Y C -0.296 175.135 175.900 -0.782 0.000 1.130 42 Y CA -0.195 57.524 58.100 -0.634 0.000 1.163 42 Y CB 1.174 39.427 38.460 -0.346 0.000 1.207 42 Y HN 0.320 nan 8.280 nan 0.000 0.471 43 W N 2.254 123.595 121.300 0.067 0.000 3.022 43 W HA 0.277 4.937 4.660 -0.000 0.000 0.335 43 W C -0.406 176.097 176.519 -0.027 0.000 1.133 43 W CA -0.955 56.411 57.345 0.035 0.000 1.219 43 W CB 1.502 30.975 29.460 0.022 0.000 1.409 43 W HN 0.547 nan 8.180 nan 0.000 0.507 44 H N 0.914 120.142 119.070 0.262 0.000 2.505 44 H HA 0.149 4.705 4.556 -0.000 0.000 0.358 44 H C 0.848 176.257 175.328 0.135 0.000 1.304 44 H CA 0.358 56.498 56.048 0.154 0.000 1.393 44 H CB 1.653 31.480 29.762 0.109 0.000 1.591 44 H HN 0.449 nan 8.280 nan 0.000 0.595 45 E N 0.162 120.514 120.200 0.252 0.000 2.030 45 E HA -0.105 4.244 4.350 -0.000 0.000 0.189 45 E C 1.068 177.736 176.600 0.114 0.000 0.974 45 E CA 0.562 57.049 56.400 0.146 0.000 0.807 45 E CB 0.218 29.985 29.700 0.112 0.000 0.771 45 E HN 0.526 nan 8.360 nan 0.000 0.451 46 D N 0.647 121.108 120.400 0.103 0.000 2.264 46 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 46 D C 2.228 178.564 176.300 0.060 0.000 0.966 46 D CA 0.971 55.008 54.000 0.062 0.000 0.864 46 D CB -0.347 40.476 40.800 0.037 0.000 0.933 46 D HN 0.344 nan 8.370 nan 0.000 0.499 47 C N 0.107 119.460 119.300 0.088 0.000 2.446 47 C HA 0.076 4.536 4.460 -0.000 0.000 0.277 47 C C 1.580 176.613 174.990 0.072 0.000 1.275 47 C CA -0.619 58.452 59.018 0.088 0.000 1.727 47 C CB -1.387 26.434 27.740 0.136 0.000 2.010 47 C HN 0.103 nan 8.230 nan 0.000 0.486 48 L N 3.595 124.856 121.223 0.062 0.000 2.698 48 L HA 0.149 4.489 4.340 -0.000 0.000 0.272 48 L C 0.280 177.155 176.870 0.009 0.000 1.154 48 L CA 0.526 55.372 54.840 0.010 0.000 0.964 48 L CB -0.032 42.003 42.059 -0.041 0.000 1.272 48 L HN 0.635 nan 8.230 nan 0.000 0.483 49 S N 2.385 118.092 115.700 0.011 0.000 2.659 49 S HA 0.183 4.653 4.470 -0.000 0.000 0.312 49 S C -0.298 174.308 174.600 0.011 0.000 1.114 49 S CA -1.003 57.205 58.200 0.013 0.000 1.063 49 S CB 1.264 64.476 63.200 0.021 0.000 0.996 49 S HN 0.612 nan 8.310 nan 0.000 0.478 50 C N 4.395 123.701 119.300 0.010 0.000 2.409 50 C HA 0.009 4.468 4.460 -0.000 0.000 0.398 50 C C 1.531 176.531 174.990 0.017 0.000 1.507 50 C CA 0.320 59.348 59.018 0.016 0.000 1.460 50 C CB -1.651 26.100 27.740 0.018 0.000 2.472 50 C HN 0.951 nan 8.230 nan 0.000 0.614 51 D N 3.046 123.459 120.400 0.021 0.000 2.280 51 D HA -0.172 4.468 4.640 -0.000 0.000 0.206 51 D C 1.488 177.797 176.300 0.015 0.000 0.988 51 D CA 1.354 55.367 54.000 0.022 0.000 0.886 51 D CB 0.139 40.955 40.800 0.026 0.000 0.914 51 D HN 0.679 nan 8.370 nan 0.000 0.473 52 L N -0.449 120.780 121.223 0.010 0.000 2.575 52 L HA 0.073 4.413 4.340 -0.000 0.000 0.228 52 L C 1.953 178.817 176.870 -0.010 0.000 1.075 52 L CA 0.677 55.516 54.840 -0.002 0.000 0.867 52 L CB 0.508 42.561 42.059 -0.009 0.000 1.097 52 L HN 0.219 nan 8.230 nan 0.000 0.485 53 C N -3.838 115.458 119.300 -0.006 0.000 3.685 53 C HA 0.748 5.208 4.460 -0.000 0.000 0.513 53 C C 1.448 176.438 174.990 -0.001 0.000 1.448 53 C CA 0.142 59.155 59.018 -0.009 0.000 2.275 53 C CB 0.297 28.025 27.740 -0.019 0.000 3.373 53 C HN 0.620 nan 8.230 nan 0.000 0.627 54 G N 0.672 109.475 108.800 0.004 0.000 2.173 54 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.174 54 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.174 54 G C -0.221 174.685 174.900 0.010 0.000 1.025 54 G CA -0.011 45.094 45.100 0.009 0.000 0.706 54 G HN 0.735 nan 8.290 nan 0.000 0.499 55 C N 1.426 120.733 119.300 0.010 0.000 2.566 55 C HA 0.462 4.922 4.460 -0.000 0.000 0.393 55 C C 1.415 176.414 174.990 0.013 0.000 1.309 55 C CA -0.532 58.495 59.018 0.013 0.000 1.801 55 C CB -0.417 27.333 27.740 0.016 0.000 2.493 55 C HN 0.503 nan 8.230 nan 0.000 0.575 56 R N 3.893 124.402 120.500 0.016 0.000 2.370 56 R HA 0.060 4.400 4.340 -0.000 0.000 0.309 56 R C 1.261 177.569 176.300 0.012 0.000 1.059 56 R CA -0.353 55.757 56.100 0.016 0.000 0.981 56 R CB 0.370 30.683 30.300 0.020 0.000 0.972 56 R HN 0.722 nan 8.270 nan 0.000 0.437 57 L N 4.206 125.429 121.223 0.001 0.000 2.023 57 L HA -0.031 4.309 4.340 -0.000 0.000 0.205 57 L C 1.870 178.739 176.870 -0.002 0.000 1.073 57 L CA 2.248 57.081 54.840 -0.011 0.000 0.745 57 L CB -1.236 40.792 42.059 -0.052 0.000 0.900 57 L HN 0.868 nan 8.230 nan 0.000 0.435 58 G N -0.041 108.762 108.800 0.005 0.000 2.556 58 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 58 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 58 G C 1.384 176.293 174.900 0.015 0.000 1.156 58 G CA 1.257 46.365 45.100 0.013 0.000 0.766 58 G HN 0.574 nan 8.290 nan 0.000 0.583 59 E N -0.608 119.603 120.200 0.019 0.000 2.042 59 E HA 0.065 4.415 4.350 -0.000 0.000 0.189 59 E C 0.888 177.503 176.600 0.024 0.000 0.974 59 E CA 0.212 56.624 56.400 0.021 0.000 0.806 59 E CB 0.073 29.787 29.700 0.022 0.000 0.769 59 E HN 0.198 nan 8.360 nan 0.000 0.451 60 V N 2.091 122.022 119.914 0.027 0.000 2.341 60 V HA 0.304 4.424 4.120 -0.000 0.000 0.248 60 V C 0.559 176.680 176.094 0.044 0.000 1.107 60 V CA 0.353 62.676 62.300 0.039 0.000 1.069 60 V CB -0.824 31.025 31.823 0.043 0.000 1.177 60 V HN 0.514 nan 8.190 nan 0.000 0.492 61 G N 5.251 114.078 108.800 0.044 0.000 2.760 61 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 61 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 61 G C 0.203 175.113 174.900 0.016 0.000 1.359 61 G CA 0.134 45.260 45.100 0.043 0.000 0.861 61 G HN 0.573 nan 8.290 nan 0.000 0.541 62 R N -0.258 120.245 120.500 0.005 0.000 2.307 62 R HA 0.209 4.549 4.340 -0.000 0.000 0.200 62 R C 1.101 177.366 176.300 -0.058 0.000 0.893 62 R CA 0.389 56.477 56.100 -0.019 0.000 1.042 62 R CB 0.524 30.816 30.300 -0.014 0.000 1.059 62 R HN 0.476 nan 8.270 nan 0.000 0.530 63 R N 0.424 120.874 120.500 -0.082 0.000 2.740 63 R HA 0.431 4.770 4.340 -0.000 0.000 0.282 63 R C -1.441 174.707 176.300 -0.253 0.000 0.969 63 R CA -0.813 55.163 56.100 -0.207 0.000 0.918 63 R CB 2.104 32.223 30.300 -0.302 0.000 1.175 63 R HN -0.130 nan 8.270 nan 0.000 0.464 64 L N 1.554 122.561 121.223 -0.361 0.000 2.333 64 L HA 0.528 4.868 4.340 -0.000 0.000 0.269 64 L C -1.575 174.985 176.870 -0.516 0.000 1.010 64 L CA -0.483 54.182 54.840 -0.292 0.000 0.818 64 L CB 1.342 43.262 42.059 -0.232 0.000 1.306 64 L HN 0.491 nan 8.230 nan 0.000 0.430 65 Y N 3.225 123.444 120.300 -0.133 0.000 2.352 65 Y HA 0.406 4.956 4.550 -0.000 0.000 0.339 65 Y C -1.233 174.637 175.900 -0.050 0.000 0.992 65 Y CA -0.135 57.840 58.100 -0.209 0.000 1.100 65 Y CB 1.530 39.727 38.460 -0.437 0.000 1.192 65 Y HN 0.468 nan 8.280 nan 0.000 0.458 66 Y N 3.980 124.239 120.300 -0.069 0.000 2.447 66 Y HA 0.538 5.088 4.550 -0.000 0.000 0.325 66 Y C -1.003 174.870 175.900 -0.045 0.000 0.976 66 Y CA -0.988 57.081 58.100 -0.051 0.000 1.280 66 Y CB 0.611 39.021 38.460 -0.083 0.000 1.104 66 Y HN 0.589 nan 8.280 nan 0.000 0.486 67 K N 5.018 125.200 120.400 -0.362 0.000 2.464 67 K HA 0.533 4.852 4.320 -0.000 0.000 0.253 67 K C -0.322 176.018 176.600 -0.433 0.000 0.933 67 K CA -0.603 55.434 56.287 -0.417 0.000 0.801 67 K CB 1.070 33.197 32.500 -0.621 0.000 1.271 67 K HN 0.711 nan 8.250 nan 0.000 0.430 68 L N 3.034 124.056 121.223 -0.334 0.000 3.839 68 L HA -0.317 4.023 4.340 -0.000 0.000 0.416 68 L C 0.813 177.548 176.870 -0.224 0.000 1.195 68 L CA 0.859 55.587 54.840 -0.188 0.000 0.946 68 L CB -1.868 40.166 42.059 -0.041 0.000 1.891 68 L HN 1.160 nan 8.230 nan 0.000 0.963 69 G N -0.854 107.674 108.800 -0.452 0.000 2.155 69 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.257 69 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.257 69 G C 0.239 174.901 174.900 -0.397 0.000 0.983 69 G CA 0.508 45.355 45.100 -0.421 0.000 0.676 69 G HN 0.362 nan 8.290 nan 0.000 0.528 70 R N 0.341 120.570 120.500 -0.453 0.000 2.437 70 R HA 0.435 4.775 4.340 -0.000 0.000 0.310 70 R C 0.090 176.305 176.300 -0.142 0.000 0.955 70 R CA -0.803 55.189 56.100 -0.180 0.000 0.851 70 R CB 1.130 31.396 30.300 -0.057 0.000 1.161 70 R HN 0.297 nan 8.270 nan 0.000 0.446 71 K N 2.830 123.246 120.400 0.026 0.000 2.412 71 K HA 0.292 4.612 4.320 -0.000 0.000 0.281 71 K C -0.099 176.534 176.600 0.055 0.000 1.027 71 K CA 0.216 56.548 56.287 0.075 0.000 0.989 71 K CB 0.509 33.016 32.500 0.012 0.000 0.935 71 K HN 0.339 nan 8.250 nan 0.000 0.475 72 L N 2.477 123.761 121.223 0.101 0.000 2.409 72 L HA 0.395 4.734 4.340 -0.000 0.000 0.262 72 L C -0.111 176.871 176.870 0.188 0.000 0.992 72 L CA -1.236 53.691 54.840 0.145 0.000 0.817 72 L CB 1.762 43.956 42.059 0.225 0.000 1.350 72 L HN 0.842 nan 8.230 nan 0.000 0.411 73 C N -0.031 119.352 119.300 0.138 0.000 2.580 73 C HA 0.337 4.797 4.460 -0.000 0.000 0.371 73 C C 1.933 177.031 174.990 0.180 0.000 1.308 73 C CA -0.520 58.587 59.018 0.148 0.000 2.428 73 C CB 0.871 28.650 27.740 0.065 0.000 2.529 73 C HN 1.027 nan 8.230 nan 0.000 0.657 74 R N 0.573 121.193 120.500 0.200 0.000 2.083 74 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 74 R C 2.659 178.927 176.300 -0.054 0.000 1.137 74 R CA 2.048 58.189 56.100 0.068 0.000 0.951 74 R CB -0.443 30.009 30.300 0.254 0.000 0.851 74 R HN 0.901 nan 8.270 nan 0.000 0.434 75 R N 0.284 120.665 120.500 -0.199 0.000 2.082 75 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 75 R C 1.567 177.617 176.300 -0.417 0.000 1.136 75 R CA 2.236 57.911 56.100 -0.708 0.000 0.935 75 R CB -0.331 29.546 30.300 -0.705 0.000 0.842 75 R HN 0.315 nan 8.270 nan 0.000 0.430 76 D N -0.673 119.607 120.400 -0.200 0.000 2.144 76 D HA -0.188 4.452 4.640 -0.000 0.000 0.200 76 D C 1.655 177.909 176.300 -0.077 0.000 0.978 76 D CA 1.091 55.016 54.000 -0.125 0.000 0.833 76 D CB -0.322 40.448 40.800 -0.051 0.000 0.961 76 D HN 0.315 nan 8.370 nan 0.000 0.470 77 Y N 1.272 121.513 120.300 -0.099 0.000 2.070 77 Y HA -0.250 4.300 4.550 -0.000 0.000 0.280 77 Y C 2.151 178.019 175.900 -0.054 0.000 1.148 77 Y CA 1.264 59.346 58.100 -0.029 0.000 1.125 77 Y CB -0.311 37.971 38.460 -0.298 0.000 0.975 77 Y HN -0.140 nan 8.280 nan 0.000 0.492 78 L N 0.888 121.991 121.223 -0.199 0.000 2.083 78 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 78 L C 2.489 179.237 176.870 -0.203 0.000 1.083 78 L CA 1.587 56.327 54.840 -0.167 0.000 0.752 78 L CB -1.056 41.047 42.059 0.073 0.000 0.899 78 L HN 0.240 nan 8.230 nan 0.000 0.433 79 R N -1.499 118.863 120.500 -0.230 0.000 2.120 79 R HA -0.137 4.202 4.340 -0.000 0.000 0.234 79 R C 1.928 178.048 176.300 -0.300 0.000 1.123 79 R CA 1.040 57.009 56.100 -0.218 0.000 0.975 79 R CB -0.169 30.000 30.300 -0.218 0.000 0.866 79 R HN 0.230 nan 8.270 nan 0.000 0.446 80 L N -1.881 119.071 121.223 -0.452 0.000 2.221 80 L HA 0.086 4.426 4.340 -0.000 0.000 0.202 80 L C 1.117 177.363 176.870 -1.040 0.000 1.074 80 L CA 1.552 55.925 54.840 -0.778 0.000 0.795 80 L CB 0.109 41.583 42.059 -0.975 0.000 0.960 80 L HN 0.010 nan 8.230 nan 0.000 0.458 81 F N -1.425 118.245 119.950 -0.465 0.000 2.767 81 F HA 0.436 4.963 4.527 -0.000 0.000 0.323 81 F C 1.445 176.997 175.800 -0.414 0.000 1.091 81 F CA -0.550 57.157 58.000 -0.487 0.000 1.192 81 F CB -0.706 37.859 39.000 -0.724 0.000 1.056 81 F HN -0.086 nan 8.300 nan 0.000 0.571 82 G N 0.534 109.178 108.800 -0.260 0.000 2.636 82 G HA2 0.307 4.267 3.960 -0.000 0.000 0.246 82 G HA3 0.307 4.267 3.960 -0.000 0.000 0.246 82 G C -0.728 174.143 174.900 -0.049 0.000 1.216 82 G CA -0.108 44.930 45.100 -0.103 0.000 0.854 82 G HN 0.145 nan 8.290 nan 0.000 0.572 83 Q N 0.153 119.949 119.800 -0.005 0.000 2.271 83 Q HA 0.330 4.670 4.340 -0.000 0.000 0.258 83 Q C -0.221 175.772 176.000 -0.012 0.000 0.936 83 Q CA -0.803 54.996 55.803 -0.006 0.000 0.909 83 Q CB 1.286 30.032 28.738 0.013 0.000 1.253 83 Q HN 0.647 nan 8.270 nan 0.000 0.440 84 D N 1.791 122.178 120.400 -0.022 0.000 2.411 84 D HA 0.632 5.272 4.640 -0.000 0.000 0.251 84 D C -0.081 176.197 176.300 -0.036 0.000 1.201 84 D CA -0.511 53.472 54.000 -0.028 0.000 0.996 84 D CB 0.875 41.659 40.800 -0.027 0.000 1.101 84 D HN 0.578 nan 8.370 nan 0.000 0.504 85 G N -1.497 107.269 108.800 -0.057 0.000 2.766 85 G HA2 0.507 4.467 3.960 -0.000 0.000 0.288 85 G HA3 0.507 4.467 3.960 -0.000 0.000 0.288 85 G C -1.825 173.019 174.900 -0.093 0.000 1.408 85 G CA -0.849 44.207 45.100 -0.074 0.000 0.852 85 G HN 0.458 nan 8.290 nan 0.000 0.487 86 L N 0.626 121.789 121.223 -0.101 0.000 2.319 86 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 86 L C 0.331 177.109 176.870 -0.153 0.000 1.005 86 L CA -0.782 53.998 54.840 -0.100 0.000 0.828 86 L CB 1.147 43.168 42.059 -0.064 0.000 1.227 86 L HN 0.671 nan 8.230 nan 0.000 0.415 87 C N 4.702 123.894 119.300 -0.179 0.000 2.633 87 C HA 0.370 4.830 4.460 -0.000 0.000 0.415 87 C C 1.967 176.824 174.990 -0.222 0.000 1.393 87 C CA 0.091 58.977 59.018 -0.219 0.000 1.700 87 C CB -0.504 27.164 27.740 -0.120 0.000 2.541 87 C HN 1.025 nan 8.230 nan 0.000 0.603 88 A N 4.537 127.082 122.820 -0.458 0.000 2.125 88 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 88 A C 2.338 179.794 177.584 -0.212 0.000 1.156 88 A CA 2.143 53.916 52.037 -0.439 0.000 0.671 88 A CB -0.405 18.121 19.000 -0.789 0.000 0.794 88 A HN 1.018 nan 8.150 nan 0.000 0.459 89 S N -1.167 114.470 115.700 -0.105 0.000 2.433 89 S HA -0.094 4.375 4.470 -0.000 0.000 0.216 89 S C 1.990 176.639 174.600 0.082 0.000 1.031 89 S CA 1.132 59.394 58.200 0.103 0.000 0.931 89 S CB -0.634 62.733 63.200 0.278 0.000 0.875 89 S HN 1.058 nan 8.310 nan 0.000 0.553 90 C N 0.511 119.873 119.300 0.105 0.000 2.618 90 C HA 0.415 4.875 4.460 -0.000 0.000 0.264 90 C C 1.093 176.124 174.990 0.069 0.000 1.334 90 C CA 0.530 59.605 59.018 0.094 0.000 1.731 90 C CB -0.935 26.876 27.740 0.118 0.000 1.852 90 C HN 0.674 nan 8.230 nan 0.000 0.566 91 D N 0.496 120.923 120.400 0.045 0.000 3.059 91 D HA -0.169 4.471 4.640 -0.000 0.000 0.220 91 D C 0.006 176.330 176.300 0.040 0.000 1.169 91 D CA 1.249 55.263 54.000 0.022 0.000 0.902 91 D CB -1.160 39.650 40.800 0.016 0.000 1.116 91 D HN 0.746 nan 8.370 nan 0.000 0.417 92 K N 0.088 120.542 120.400 0.090 0.000 2.095 92 K HA 0.500 4.820 4.320 -0.000 0.000 0.252 92 K C 0.733 177.405 176.600 0.121 0.000 0.977 92 K CA -0.846 55.510 56.287 0.115 0.000 0.900 92 K CB 1.224 33.812 32.500 0.147 0.000 1.060 92 K HN -0.010 nan 8.250 nan 0.000 0.449 93 R N 0.866 121.418 120.500 0.087 0.000 2.738 93 R HA 0.216 4.556 4.340 -0.000 0.000 0.268 93 R C -0.131 176.187 176.300 0.030 0.000 1.062 93 R CA 0.111 56.229 56.100 0.030 0.000 1.158 93 R CB 0.298 30.613 30.300 0.025 0.000 1.046 93 R HN 0.454 nan 8.270 nan 0.000 0.493 94 I N 2.726 123.241 120.570 -0.091 0.000 2.420 94 I HA 0.271 4.441 4.170 -0.000 0.000 0.282 94 I C 0.093 176.190 176.117 -0.033 0.000 1.019 94 I CA -0.492 60.721 61.300 -0.145 0.000 1.130 94 I CB 1.504 39.295 38.000 -0.348 0.000 1.262 94 I HN 0.379 nan 8.210 nan 0.000 0.454 95 R N 3.288 123.807 120.500 0.031 0.000 2.698 95 R HA 0.156 4.496 4.340 -0.000 0.000 0.266 95 R C 1.466 177.782 176.300 0.028 0.000 1.026 95 R CA 0.313 56.431 56.100 0.029 0.000 1.102 95 R CB 0.593 30.925 30.300 0.053 0.000 0.978 95 R HN 0.811 nan 8.270 nan 0.000 0.436 96 A N 2.494 125.328 122.820 0.024 0.000 1.997 96 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 96 A C 1.671 179.317 177.584 0.104 0.000 1.172 96 A CA 1.534 53.593 52.037 0.037 0.000 0.645 96 A CB -0.507 18.495 19.000 0.004 0.000 0.813 96 A HN 0.880 nan 8.150 nan 0.000 0.454 97 Y N -0.064 120.220 120.300 -0.027 0.000 2.457 97 Y HA 0.243 4.793 4.550 -0.000 0.000 0.263 97 Y C 0.595 176.497 175.900 0.004 0.000 1.164 97 Y CA -0.345 57.747 58.100 -0.014 0.000 1.274 97 Y CB 0.173 38.621 38.460 -0.020 0.000 1.097 97 Y HN 0.353 nan 8.280 nan 0.000 0.523 98 E N 1.249 121.450 120.200 0.000 0.000 2.398 98 E HA 0.069 4.419 4.350 -0.000 0.000 0.263 98 E C -0.410 176.141 176.600 -0.082 0.000 1.046 98 E CA -0.168 56.217 56.400 -0.024 0.000 0.908 98 E CB 0.704 30.441 29.700 0.061 0.000 0.963 98 E HN 0.258 nan 8.360 nan 0.000 0.431 99 M N 1.804 121.360 119.600 -0.074 0.000 2.200 99 M HA 0.124 4.603 4.480 -0.000 0.000 0.355 99 M C -0.180 176.110 176.300 -0.017 0.000 1.283 99 M CA 0.645 55.901 55.300 -0.073 0.000 1.124 99 M CB 0.969 33.528 32.600 -0.068 0.000 1.625 99 M HN 0.400 nan 8.290 nan 0.000 0.463 100 T N 3.809 118.339 114.554 -0.039 0.000 2.903 100 T HA 0.566 4.916 4.350 -0.000 0.000 0.299 100 T C -0.776 173.882 174.700 -0.070 0.000 1.093 100 T CA -0.774 61.310 62.100 -0.027 0.000 1.002 100 T CB 1.608 70.451 68.868 -0.042 0.000 1.127 100 T HN 0.468 nan 8.240 nan 0.000 0.488 101 M N 2.841 122.398 119.600 -0.071 0.000 2.072 101 M HA 0.423 4.903 4.480 -0.000 0.000 0.331 101 M C -0.204 176.058 176.300 -0.063 0.000 1.004 101 M CA -0.395 54.758 55.300 -0.245 0.000 0.952 101 M CB 1.101 33.280 32.600 -0.702 0.000 1.511 101 M HN 0.381 nan 8.290 nan 0.000 0.422 102 R N 1.707 122.164 120.500 -0.071 0.000 2.254 102 R HA 0.651 4.991 4.340 -0.000 0.000 0.318 102 R C -0.775 175.554 176.300 0.049 0.000 1.031 102 R CA -0.387 55.725 56.100 0.021 0.000 0.905 102 R CB 1.194 31.493 30.300 -0.001 0.000 1.050 102 R HN 0.404 nan 8.270 nan 0.000 0.456 103 V N 5.266 125.275 119.914 0.158 0.000 2.445 103 V HA 0.177 4.297 4.120 -0.000 0.000 0.283 103 V C 0.215 176.411 176.094 0.169 0.000 1.014 103 V CA -0.865 61.557 62.300 0.202 0.000 0.852 103 V CB 0.937 32.958 31.823 0.330 0.000 1.021 103 V HN 0.861 nan 8.190 nan 0.000 0.435 104 K N 2.590 123.056 120.400 0.109 0.000 1.751 104 K HA -0.274 4.046 4.320 -0.000 0.000 0.134 104 K C 1.169 177.806 176.600 0.061 0.000 1.167 104 K CA 2.020 58.352 56.287 0.076 0.000 0.330 104 K CB -0.983 31.563 32.500 0.077 0.000 0.663 104 K HN 0.887 nan 8.250 nan 0.000 0.817 105 D N 2.482 122.914 120.400 0.053 0.000 2.277 105 D HA -0.021 4.618 4.640 -0.000 0.000 0.208 105 D C 0.369 176.680 176.300 0.019 0.000 0.962 105 D CA 1.090 55.109 54.000 0.031 0.000 0.865 105 D CB 0.014 40.828 40.800 0.023 0.000 0.939 105 D HN 0.296 nan 8.370 nan 0.000 0.510 106 K N 0.293 120.718 120.400 0.041 0.000 2.098 106 K HA 0.503 4.822 4.320 -0.000 0.000 0.257 106 K C -0.645 175.948 176.600 -0.011 0.000 0.999 106 K CA -0.760 55.516 56.287 -0.019 0.000 0.924 106 K CB 2.780 35.286 32.500 0.011 0.000 1.028 106 K HN -0.110 nan 8.250 nan 0.000 0.466 107 V N 2.488 122.298 119.914 -0.175 0.000 2.841 107 V HA 0.456 4.576 4.120 -0.000 0.000 0.310 107 V C -1.974 173.960 176.094 -0.266 0.000 1.090 107 V CA -0.662 61.580 62.300 -0.097 0.000 0.930 107 V CB 1.439 33.209 31.823 -0.089 0.000 1.014 107 V HN 0.672 nan 8.190 nan 0.000 0.425 108 Y N 3.494 123.787 120.300 -0.011 0.000 2.477 108 Y HA 0.551 5.101 4.550 -0.000 0.000 0.347 108 Y C 0.131 176.048 175.900 0.028 0.000 0.981 108 Y CA -0.754 57.373 58.100 0.044 0.000 1.033 108 Y CB 1.707 40.284 38.460 0.196 0.000 1.245 108 Y HN 0.707 nan 8.280 nan 0.000 0.455 109 H N 2.073 121.263 119.070 0.199 0.000 2.897 109 H HA -0.037 4.519 4.556 -0.000 0.000 0.347 109 H C 0.903 176.339 175.328 0.180 0.000 1.068 109 H CA 0.043 56.172 56.048 0.134 0.000 1.426 109 H CB 0.943 30.770 29.762 0.108 0.000 1.410 109 H HN 0.686 nan 8.280 nan 0.000 0.597 110 L N 2.422 123.791 121.223 0.244 0.000 2.021 110 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 110 L C 1.977 179.005 176.870 0.263 0.000 1.074 110 L CA 1.863 56.814 54.840 0.186 0.000 0.760 110 L CB -0.398 41.711 42.059 0.083 0.000 0.889 110 L HN 0.677 nan 8.230 nan 0.000 0.433 111 E N -1.574 118.759 120.200 0.221 0.000 2.338 111 E HA -0.142 4.207 4.350 -0.000 0.000 0.197 111 E C 2.097 178.894 176.600 0.328 0.000 1.007 111 E CA 1.065 57.615 56.400 0.251 0.000 0.849 111 E CB -0.310 29.452 29.700 0.104 0.000 0.774 111 E HN 0.619 nan 8.360 nan 0.000 0.506 112 C N -0.293 119.190 119.300 0.304 0.000 2.594 112 C HA 0.186 4.646 4.460 -0.000 0.000 0.265 112 C C 0.966 176.081 174.990 0.207 0.000 1.351 112 C CA -0.626 58.551 59.018 0.265 0.000 1.744 112 C CB -1.177 26.775 27.740 0.353 0.000 1.890 112 C HN 0.285 nan 8.230 nan 0.000 0.551 113 F N 4.513 124.519 119.950 0.093 0.000 2.651 113 F HA 0.258 4.785 4.527 -0.000 0.000 0.347 113 F C 0.727 176.527 175.800 -0.000 0.000 1.284 113 F CA 0.053 58.008 58.000 -0.074 0.000 1.175 113 F CB -0.777 38.169 39.000 -0.090 0.000 1.542 113 F HN 0.291 nan 8.300 nan 0.000 0.661 114 K N 3.072 123.250 120.400 -0.369 0.000 2.532 114 K HA 0.424 4.744 4.320 -0.000 0.000 0.265 114 K C -1.307 175.075 176.600 -0.364 0.000 0.948 114 K CA -1.065 54.943 56.287 -0.466 0.000 0.842 114 K CB 0.955 33.001 32.500 -0.757 0.000 1.392 114 K HN 0.203 nan 8.250 nan 0.000 0.436 115 C N 2.284 121.346 119.300 -0.397 0.000 2.633 115 C HA 0.275 4.735 4.460 -0.000 0.000 0.415 115 C C 1.917 176.701 174.990 -0.343 0.000 1.393 115 C CA 0.444 59.277 59.018 -0.308 0.000 1.700 115 C CB -1.057 26.499 27.740 -0.307 0.000 2.541 115 C HN 0.931 nan 8.230 nan 0.000 0.603 116 A N 4.960 127.512 122.820 -0.446 0.000 1.978 116 A HA 0.035 4.355 4.320 -0.000 0.000 0.220 116 A C 2.194 179.549 177.584 -0.383 0.000 1.170 116 A CA 2.351 54.106 52.037 -0.471 0.000 0.636 116 A CB -0.629 17.903 19.000 -0.780 0.000 0.810 116 A HN 1.328 nan 8.150 nan 0.000 0.448 117 A N -0.538 122.027 122.820 -0.426 0.000 1.849 117 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 117 A C 2.338 179.904 177.584 -0.029 0.000 1.269 117 A CA 1.467 53.478 52.037 -0.043 0.000 0.605 117 A CB -1.314 17.725 19.000 0.065 0.000 0.937 117 A HN 1.191 nan 8.150 nan 0.000 0.461 118 C N -1.950 117.297 119.300 -0.089 0.000 2.562 118 C HA 0.399 4.859 4.460 -0.000 0.000 0.266 118 C C 1.241 176.152 174.990 -0.131 0.000 1.382 118 C CA 0.508 59.474 59.018 -0.088 0.000 1.742 118 C CB -1.474 26.212 27.740 -0.091 0.000 1.812 118 C HN 0.673 nan 8.230 nan 0.000 0.559 119 Q N 0.024 119.712 119.800 -0.186 0.000 2.416 119 Q HA -0.258 4.082 4.340 -0.000 0.000 0.235 119 Q C 0.305 176.114 176.000 -0.318 0.000 0.773 119 Q CA 1.655 57.323 55.803 -0.224 0.000 1.286 119 Q CB -1.330 27.331 28.738 -0.128 0.000 1.556 119 Q HN 0.924 nan 8.270 nan 0.000 0.650 120 K N 1.512 121.697 120.400 -0.357 0.000 2.382 120 K HA 0.082 4.402 4.320 -0.000 0.000 0.275 120 K C -0.574 175.634 176.600 -0.653 0.000 1.009 120 K CA -0.127 55.916 56.287 -0.406 0.000 0.970 120 K CB 0.553 32.817 32.500 -0.394 0.000 0.934 120 K HN 0.133 nan 8.250 nan 0.000 0.479 121 H N 2.885 121.734 119.070 -0.368 0.000 2.482 121 H HA 0.214 4.770 4.556 -0.000 0.000 0.344 121 H C -0.215 174.882 175.328 -0.384 0.000 1.151 121 H CA -0.101 55.774 56.048 -0.287 0.000 1.300 121 H CB 0.644 30.359 29.762 -0.077 0.000 1.494 121 H HN 0.421 nan 8.280 nan 0.000 0.542 122 F N -0.283 119.755 119.950 0.145 0.000 2.410 122 F HA 0.312 4.839 4.527 -0.000 0.000 0.324 122 F C 0.553 176.415 175.800 0.103 0.000 1.093 122 F CA -0.355 57.711 58.000 0.111 0.000 1.028 122 F CB 0.934 40.025 39.000 0.153 0.000 1.309 122 F HN 0.290 nan 8.300 nan 0.000 0.499 123 C N 0.614 120.095 119.300 0.302 0.000 2.614 123 C HA 0.564 5.024 4.460 -0.000 0.000 0.320 123 C C -0.153 174.931 174.990 0.157 0.000 1.200 123 C CA -1.075 58.047 59.018 0.173 0.000 1.700 123 C CB 1.752 29.562 27.740 0.117 0.000 2.275 123 C HN 0.484 nan 8.230 nan 0.000 0.492 124 V N 2.975 122.944 119.914 0.093 0.000 2.617 124 V HA 0.373 4.493 4.120 -0.000 0.000 0.304 124 V C 1.359 177.498 176.094 0.075 0.000 1.040 124 V CA 2.676 65.015 62.300 0.066 0.000 1.149 124 V CB 0.572 32.415 31.823 0.033 0.000 0.914 124 V HN 1.348 nan 8.190 nan 0.000 0.487 125 G N 4.215 113.061 108.800 0.076 0.000 2.217 125 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.246 125 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.246 125 G C -0.003 174.957 174.900 0.099 0.000 0.990 125 G CA 0.101 45.244 45.100 0.072 0.000 0.627 125 G HN 0.700 nan 8.290 nan 0.000 0.522 126 D N 0.764 121.256 120.400 0.152 0.000 2.419 126 D HA 0.470 5.110 4.640 -0.000 0.000 0.236 126 D C 1.076 177.497 176.300 0.202 0.000 1.165 126 D CA 0.382 54.509 54.000 0.212 0.000 0.882 126 D CB 0.346 41.365 40.800 0.365 0.000 1.201 126 D HN 0.471 nan 8.370 nan 0.000 0.443 127 R N 1.265 121.873 120.500 0.180 0.000 2.445 127 R HA 0.512 4.852 4.340 -0.000 0.000 0.308 127 R C -0.705 175.681 176.300 0.143 0.000 0.961 127 R CA -0.878 55.276 56.100 0.089 0.000 0.862 127 R CB 1.228 31.540 30.300 0.019 0.000 1.144 127 R HN 0.540 nan 8.270 nan 0.000 0.447 128 Y N 0.101 120.348 120.300 -0.087 0.000 2.669 128 Y HA 0.761 5.311 4.550 -0.000 0.000 0.335 128 Y C -1.626 174.211 175.900 -0.106 0.000 1.116 128 Y CA -1.634 56.381 58.100 -0.141 0.000 1.081 128 Y CB 1.283 39.456 38.460 -0.479 0.000 1.297 128 Y HN 0.408 nan 8.280 nan 0.000 0.484 129 L N 2.298 123.477 121.223 -0.074 0.000 2.386 129 L HA 0.637 4.977 4.340 -0.000 0.000 0.271 129 L C -1.869 175.013 176.870 0.019 0.000 0.993 129 L CA -0.959 53.819 54.840 -0.103 0.000 0.819 129 L CB 1.951 43.991 42.059 -0.031 0.000 1.294 129 L HN 0.808 nan 8.230 nan 0.000 0.414 130 L N 6.092 127.327 121.223 0.019 0.000 2.262 130 L HA 0.611 4.951 4.340 -0.000 0.000 0.288 130 L C -1.189 175.726 176.870 0.076 0.000 1.035 130 L CA 0.176 55.070 54.840 0.090 0.000 0.820 130 L CB 0.601 42.747 42.059 0.144 0.000 1.204 130 L HN 0.554 nan 8.230 nan 0.000 0.424 131 I N 6.193 126.815 120.570 0.086 0.000 2.354 131 I HA 0.498 4.668 4.170 -0.000 0.000 0.286 131 I C 0.447 176.648 176.117 0.139 0.000 1.007 131 I CA -0.400 60.977 61.300 0.128 0.000 1.167 131 I CB 0.735 38.860 38.000 0.208 0.000 1.320 131 I HN 0.697 nan 8.210 nan 0.000 0.458 132 N N 3.693 122.463 118.700 0.117 0.000 1.347 132 N HA -0.287 4.453 4.740 -0.000 0.000 0.148 132 N C 0.947 176.533 175.510 0.127 0.000 0.780 132 N CA 1.832 54.948 53.050 0.110 0.000 1.015 132 N CB -1.043 37.516 38.487 0.120 0.000 1.262 132 N HN 0.736 nan 8.380 nan 0.000 0.496 133 S N 0.418 116.202 115.700 0.140 0.000 2.602 133 S HA 0.249 4.719 4.470 -0.000 0.000 0.240 133 S C -0.491 174.242 174.600 0.222 0.000 0.992 133 S CA -0.424 57.893 58.200 0.195 0.000 0.971 133 S CB 0.269 63.546 63.200 0.128 0.000 0.855 133 S HN 0.365 nan 8.310 nan 0.000 0.481 134 D N 2.320 122.796 120.400 0.126 0.000 2.210 134 D HA 0.316 4.956 4.640 -0.000 0.000 0.249 134 D C -0.255 175.979 176.300 -0.111 0.000 1.078 134 D CA -0.299 53.705 54.000 0.005 0.000 0.875 134 D CB 1.293 42.102 40.800 0.016 0.000 1.175 134 D HN 0.201 nan 8.370 nan 0.000 0.440 135 I N 2.440 122.848 120.570 -0.270 0.000 2.315 135 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 135 I C 0.068 175.986 176.117 -0.332 0.000 1.006 135 I CA -0.649 60.428 61.300 -0.371 0.000 1.265 135 I CB 1.041 38.553 38.000 -0.814 0.000 1.387 135 I HN -0.028 nan 8.210 nan 0.000 0.475 136 V N 5.935 125.718 119.914 -0.218 0.000 2.483 136 V HA 0.255 4.375 4.120 -0.000 0.000 0.297 136 V C 0.440 176.549 176.094 0.026 0.000 1.027 136 V CA -0.878 61.280 62.300 -0.237 0.000 0.855 136 V CB 1.845 33.394 31.823 -0.458 0.000 0.995 136 V HN 0.987 nan 8.190 nan 0.000 0.424 137 C N 2.880 122.261 119.300 0.135 0.000 2.745 137 C HA 0.230 4.690 4.460 -0.000 0.000 0.387 137 C C 1.808 176.882 174.990 0.139 0.000 1.312 137 C CA 0.085 59.265 59.018 0.269 0.000 2.204 137 C CB 0.155 27.984 27.740 0.148 0.000 2.686 137 C HN 1.043 nan 8.230 nan 0.000 0.705 138 E N 0.014 120.303 120.200 0.148 0.000 2.049 138 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 138 E C 2.399 179.049 176.600 0.082 0.000 1.007 138 E CA 2.093 58.549 56.400 0.094 0.000 0.809 138 E CB -0.150 29.599 29.700 0.081 0.000 0.749 138 E HN 0.779 nan 8.360 nan 0.000 0.450 139 Q N 0.052 119.895 119.800 0.071 0.000 2.181 139 Q HA -0.173 4.167 4.340 -0.000 0.000 0.205 139 Q C 0.958 177.018 176.000 0.101 0.000 0.980 139 Q CA 1.158 57.001 55.803 0.067 0.000 0.862 139 Q CB 0.041 28.804 28.738 0.042 0.000 0.905 139 Q HN 0.253 nan 8.270 nan 0.000 0.429 140 D N -0.313 120.142 120.400 0.092 0.000 2.340 140 D HA 0.098 4.738 4.640 -0.000 0.000 0.217 140 D C 1.377 177.781 176.300 0.173 0.000 1.081 140 D CA 0.084 54.159 54.000 0.124 0.000 0.842 140 D CB 0.126 40.970 40.800 0.073 0.000 0.934 140 D HN 0.221 nan 8.370 nan 0.000 0.511 141 I N 0.103 120.768 120.570 0.158 0.000 2.202 141 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 141 I C 2.204 178.453 176.117 0.220 0.000 1.091 141 I CA 0.941 62.346 61.300 0.175 0.000 1.368 141 I CB -0.202 37.872 38.000 0.123 0.000 1.058 141 I HN 0.018 nan 8.210 nan 0.000 0.410 142 Y N 2.015 122.370 120.300 0.091 0.000 2.081 142 Y HA -0.318 4.232 4.550 -0.000 0.000 0.280 142 Y C 2.438 178.389 175.900 0.085 0.000 1.163 142 Y CA 1.907 60.051 58.100 0.073 0.000 1.135 142 Y CB -0.410 38.081 38.460 0.051 0.000 0.970 142 Y HN 0.174 nan 8.280 nan 0.000 0.498 143 E N -0.726 119.503 120.200 0.047 0.000 2.017 143 E HA -0.303 4.047 4.350 -0.000 0.000 0.193 143 E C 2.153 178.767 176.600 0.023 0.000 0.997 143 E CA 1.305 57.691 56.400 -0.023 0.000 0.804 143 E CB -0.870 28.901 29.700 0.118 0.000 0.757 143 E HN 0.658 nan 8.360 nan 0.000 0.448 144 W N 1.506 122.779 121.300 -0.044 0.000 2.331 144 W HA -0.192 4.468 4.660 -0.000 0.000 0.291 144 W C 1.766 178.259 176.519 -0.043 0.000 1.214 144 W CA 1.750 59.076 57.345 -0.031 0.000 1.228 144 W CB 0.026 29.485 29.460 -0.002 0.000 1.135 144 W HN 0.144 nan 8.180 nan 0.000 0.537 145 T N -0.353 114.247 114.554 0.076 0.000 2.851 145 T HA -0.133 4.217 4.350 -0.000 0.000 0.262 145 T C 1.774 176.407 174.700 -0.111 0.000 1.043 145 T CA 1.124 63.221 62.100 -0.006 0.000 1.140 145 T CB -0.197 68.695 68.868 0.041 0.000 0.872 145 T HN 0.056 nan 8.240 nan 0.000 0.446 146 K N 0.612 120.902 120.400 -0.184 0.000 2.057 146 K HA 0.029 4.349 4.320 -0.000 0.000 0.207 146 K C 2.164 178.648 176.600 -0.194 0.000 1.049 146 K CA 1.040 57.190 56.287 -0.228 0.000 0.931 146 K CB -0.244 32.035 32.500 -0.368 0.000 0.714 146 K HN 0.285 nan 8.250 nan 0.000 0.440 147 I N 1.067 121.503 120.570 -0.225 0.000 2.113 147 I HA -0.263 3.907 4.170 -0.000 0.000 0.238 147 I C 1.015 176.965 176.117 -0.278 0.000 1.070 147 I CA 0.973 62.115 61.300 -0.265 0.000 1.332 147 I CB -0.166 37.616 38.000 -0.363 0.000 1.044 147 I HN 0.196 nan 8.210 nan 0.000 0.402 148 N N 0.000 118.499 118.700 -0.335 0.000 1.763 148 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 148 N CA 0.000 52.885 53.050 -0.275 0.000 0.885 148 N CB 0.000 38.252 38.487 -0.392 0.000 1.341 148 N HN 0.000 nan 8.380 nan 0.000 0.667