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 2qke_1_D DATA FIRST_RESID 2 DATA SEQUENCE APLRKTYVLK LYVAGNTPNS VRALKTLNNI LEKEFKGVYA LKVIDVLKNP DATA SEQUENCE QLAEEDKILA TPTLAKVLPP PVRRIIGDLS NREKVLIGLD LLYEEIGDQA DATA SEQUENCE EDDLGLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 P HA 0.227 nan 4.420 nan 0.000 0.259 3 P C -0.311 176.977 177.300 -0.020 0.000 1.211 3 P CA -0.098 62.994 63.100 -0.013 0.000 0.810 3 P CB 0.031 31.726 31.700 -0.008 0.000 0.815 4 L N 5.233 126.442 121.223 -0.024 0.000 2.540 4 L HA 0.084 4.433 4.340 0.015 0.000 0.276 4 L C 0.947 177.793 176.870 -0.040 0.000 1.212 4 L CA 1.215 56.033 54.840 -0.037 0.000 0.893 4 L CB -0.377 41.659 42.059 -0.038 0.000 1.138 4 L HN 0.446 nan 8.230 nan 0.000 0.491 5 R N 3.126 123.590 120.500 -0.059 0.000 3.130 5 R HA 0.102 4.451 4.340 0.015 0.000 0.261 5 R C -0.500 175.728 176.300 -0.119 0.000 1.683 5 R CA -0.682 55.380 56.100 -0.062 0.000 1.095 5 R CB 1.060 31.341 30.300 -0.032 0.000 1.421 5 R HN 0.665 nan 8.270 nan 0.000 0.454 6 K N 0.762 121.044 120.400 -0.197 0.000 2.469 6 K HA 0.268 4.597 4.320 0.015 0.000 0.274 6 K C 0.095 176.375 176.600 -0.533 0.000 0.983 6 K CA 0.158 56.190 56.287 -0.425 0.000 0.974 6 K CB 0.547 32.679 32.500 -0.614 0.000 0.913 6 K HN 0.499 nan 8.250 nan 0.000 0.493 7 T N -1.217 112.955 114.554 -0.637 0.000 2.739 7 T HA 0.223 4.582 4.350 0.015 0.000 0.303 7 T C -0.988 173.481 174.700 -0.384 0.000 1.389 7 T CA -1.011 60.861 62.100 -0.381 0.000 1.001 7 T CB 0.131 68.939 68.868 -0.100 0.000 1.436 7 T HN 0.421 nan 8.240 nan 0.000 0.500 8 Y N 0.239 120.536 120.300 -0.005 0.000 2.526 8 Y HA 0.480 5.047 4.550 0.028 0.000 0.330 8 Y C 0.504 176.368 175.900 -0.061 0.000 1.156 8 Y CA -0.101 57.984 58.100 -0.025 0.000 1.419 8 Y CB 0.551 38.919 38.460 -0.153 0.000 1.250 8 Y HN 0.482 nan 8.280 nan 0.000 0.540 9 V N 5.581 125.561 119.914 0.110 0.000 2.495 9 V HA 0.250 4.378 4.120 0.015 0.000 0.298 9 V C -0.729 175.433 176.094 0.114 0.000 1.031 9 V CA -0.997 61.348 62.300 0.075 0.000 0.871 9 V CB 1.750 33.578 31.823 0.008 0.000 0.988 9 V HN 0.469 nan 8.190 nan 0.000 0.432 10 L N 6.440 127.732 121.223 0.114 0.000 2.257 10 L HA 0.489 4.838 4.340 0.015 0.000 0.290 10 L C -0.095 176.793 176.870 0.029 0.000 1.044 10 L CA 0.156 55.055 54.840 0.097 0.000 0.810 10 L CB 0.498 42.619 42.059 0.103 0.000 1.193 10 L HN 0.558 nan 8.230 nan 0.000 0.425 11 K N 6.645 127.057 120.400 0.019 0.000 2.307 11 K HA 0.592 4.921 4.320 0.015 0.000 0.263 11 K C -1.371 175.167 176.600 -0.104 0.000 0.973 11 K CA -0.478 55.752 56.287 -0.096 0.000 0.846 11 K CB 1.484 33.924 32.500 -0.099 0.000 1.100 11 K HN 0.519 nan 8.250 nan 0.000 0.438 12 L N 3.471 124.572 121.223 -0.202 0.000 2.333 12 L HA 0.428 4.777 4.340 0.015 0.000 0.280 12 L C -0.923 175.798 176.870 -0.248 0.000 1.004 12 L CA -1.080 53.702 54.840 -0.097 0.000 0.820 12 L CB 0.577 42.608 42.059 -0.046 0.000 1.247 12 L HN 0.471 nan 8.230 nan 0.000 0.416 13 Y N 2.991 123.297 120.300 0.009 0.000 2.454 13 Y HA 0.399 4.954 4.550 0.008 0.000 0.345 13 Y C 0.346 176.250 175.900 0.006 0.000 0.970 13 Y CA -0.891 57.214 58.100 0.007 0.000 1.204 13 Y CB 1.203 39.667 38.460 0.007 0.000 1.122 13 Y HN 0.365 nan 8.280 nan 0.000 0.514 14 V N 0.383 120.330 119.914 0.055 0.000 2.472 14 V HA 0.877 5.005 4.120 0.015 0.000 0.290 14 V C 0.193 176.315 176.094 0.047 0.000 1.037 14 V CA -1.103 61.223 62.300 0.042 0.000 0.908 14 V CB 1.476 33.304 31.823 0.007 0.000 0.985 14 V HN 0.768 nan 8.190 nan 0.000 0.454 15 A N 4.385 127.231 122.820 0.043 0.000 3.016 15 A HA 0.757 5.086 4.320 0.015 0.000 0.303 15 A C 1.052 178.650 177.584 0.023 0.000 1.507 15 A CA 0.241 52.300 52.037 0.036 0.000 1.196 15 A CB -1.127 17.893 19.000 0.034 0.000 1.169 15 A HN 2.751 nan 8.150 nan 0.000 0.544 16 G N 1.539 110.350 108.800 0.018 0.000 2.825 16 G HA2 -0.202 3.767 3.960 0.015 0.000 0.686 16 G HA3 -0.202 3.767 3.960 0.015 0.000 0.686 16 G C -0.565 174.340 174.900 0.008 0.000 1.362 16 G CA -0.167 44.940 45.100 0.011 0.000 0.975 16 G HN 0.857 nan 8.290 nan 0.000 0.594 17 N N -0.278 118.425 118.700 0.004 0.000 2.432 17 N HA 0.770 5.519 4.740 0.015 0.000 0.292 17 N C 0.448 175.959 175.510 0.003 0.000 1.193 17 N CA -0.293 52.759 53.050 0.003 0.000 0.878 17 N CB 1.633 40.119 38.487 -0.001 0.000 1.252 17 N HN 0.915 nan 8.380 nan 0.000 0.520 18 T N -2.288 112.267 114.554 0.002 0.000 2.934 18 T HA 0.332 4.690 4.350 0.015 0.000 0.283 18 T C -1.800 172.901 174.700 0.001 0.000 1.005 18 T CA -1.677 60.424 62.100 0.002 0.000 1.041 18 T CB 1.798 70.667 68.868 0.002 0.000 1.042 18 T HN 0.288 nan 8.240 nan 0.000 0.505 19 P HA -0.102 nan 4.420 nan 0.000 0.225 19 P C 0.757 178.057 177.300 0.000 0.000 1.148 19 P CA 1.129 64.230 63.100 0.000 0.000 0.779 19 P CB -0.086 31.614 31.700 0.001 0.000 0.780 20 N N -0.697 118.003 118.700 0.001 0.000 2.305 20 N HA -0.047 4.701 4.740 0.015 0.000 0.179 20 N C 1.736 177.246 175.510 0.000 0.000 1.019 20 N CA 0.847 53.897 53.050 0.001 0.000 0.869 20 N CB -1.123 37.365 38.487 0.001 0.000 1.000 20 N HN -0.159 nan 8.380 nan 0.000 0.431 21 S N -0.049 115.652 115.700 0.000 0.000 2.419 21 S HA -0.021 4.458 4.470 0.015 0.000 0.233 21 S C 1.609 176.208 174.600 -0.002 0.000 1.016 21 S CA 0.782 58.982 58.200 -0.000 0.000 0.974 21 S CB -0.408 62.792 63.200 0.000 0.000 0.786 21 S HN 0.233 nan 8.310 nan 0.000 0.492 22 V N 1.338 121.251 119.914 -0.002 0.000 3.330 22 V HA -0.072 4.056 4.120 0.015 0.000 0.273 22 V C 2.098 178.190 176.094 -0.002 0.000 1.179 22 V CA 1.326 63.624 62.300 -0.003 0.000 1.174 22 V CB -0.862 30.960 31.823 -0.003 0.000 0.794 22 V HN 0.340 nan 8.190 nan 0.000 0.527 23 R N -0.175 120.325 120.500 -0.001 0.000 2.140 23 R HA 0.203 4.552 4.340 0.015 0.000 0.200 23 R C 2.319 178.619 176.300 0.000 0.000 1.069 23 R CA 0.910 57.010 56.100 -0.000 0.000 1.088 23 R CB -0.222 30.078 30.300 0.000 0.000 1.012 23 R HN 0.401 nan 8.270 nan 0.000 0.500 24 A N 1.216 124.036 122.820 -0.000 0.000 2.139 24 A HA -0.124 4.205 4.320 0.015 0.000 0.221 24 A C 1.868 179.452 177.584 -0.001 0.000 1.159 24 A CA 1.128 53.164 52.037 -0.000 0.000 0.662 24 A CB -0.373 18.626 19.000 -0.001 0.000 0.796 24 A HN 0.258 nan 8.150 nan 0.000 0.463 25 L N -1.630 119.591 121.223 -0.002 0.000 2.116 25 L HA -0.018 4.331 4.340 0.015 0.000 0.200 25 L C 2.413 179.283 176.870 -0.000 0.000 1.084 25 L CA 1.193 56.031 54.840 -0.004 0.000 0.766 25 L CB -0.549 41.505 42.059 -0.007 0.000 0.930 25 L HN 0.230 nan 8.230 nan 0.000 0.453 26 K N -0.420 119.980 120.400 0.000 0.000 2.304 26 K HA -0.204 4.125 4.320 0.015 0.000 0.204 26 K C 1.881 178.484 176.600 0.006 0.000 1.044 26 K CA 1.770 58.059 56.287 0.003 0.000 0.932 26 K CB -0.045 32.456 32.500 0.002 0.000 0.735 26 K HN 0.334 nan 8.250 nan 0.000 0.468 27 T N 1.100 115.657 114.554 0.005 0.000 2.684 27 T HA -0.113 4.246 4.350 0.015 0.000 0.253 27 T C 1.576 176.283 174.700 0.011 0.000 1.057 27 T CA 0.977 63.082 62.100 0.007 0.000 1.162 27 T CB -0.298 68.573 68.868 0.005 0.000 0.868 27 T HN 0.136 nan 8.240 nan 0.000 0.409 28 L N 2.705 123.933 121.223 0.008 0.000 2.010 28 L HA -0.195 4.153 4.340 0.015 0.000 0.219 28 L C 2.050 178.932 176.870 0.019 0.000 1.077 28 L CA 1.982 56.827 54.840 0.009 0.000 0.773 28 L CB -1.180 40.878 42.059 -0.001 0.000 0.892 28 L HN 0.182 nan 8.230 nan 0.000 0.436 29 N N -0.243 118.467 118.700 0.016 0.000 2.192 29 N HA -0.245 4.504 4.740 0.015 0.000 0.188 29 N C 1.675 177.205 175.510 0.033 0.000 1.013 29 N CA 1.704 54.768 53.050 0.023 0.000 0.863 29 N CB -0.393 38.102 38.487 0.013 0.000 0.990 29 N HN 0.581 nan 8.380 nan 0.000 0.430 30 N N -0.626 118.091 118.700 0.028 0.000 2.356 30 N HA 0.138 4.887 4.740 0.015 0.000 0.178 30 N C 1.293 176.826 175.510 0.038 0.000 1.075 30 N CA -0.003 53.066 53.050 0.030 0.000 0.889 30 N CB 0.130 38.629 38.487 0.019 0.000 0.999 30 N HN 0.099 nan 8.380 nan 0.000 0.464 31 I N 0.694 121.289 120.570 0.042 0.000 2.252 31 I HA -0.158 4.021 4.170 0.015 0.000 0.245 31 I C 1.829 178.007 176.117 0.102 0.000 1.102 31 I CA 0.933 62.264 61.300 0.053 0.000 1.385 31 I CB -1.018 37.011 38.000 0.049 0.000 1.064 31 I HN 0.211 nan 8.210 nan 0.000 0.414 32 L N 0.090 121.387 121.223 0.125 0.000 2.141 32 L HA -0.180 4.169 4.340 0.015 0.000 0.209 32 L C 2.473 179.452 176.870 0.182 0.000 1.094 32 L CA 1.028 55.993 54.840 0.208 0.000 0.763 32 L CB -0.510 41.643 42.059 0.157 0.000 0.908 32 L HN 0.182 nan 8.230 nan 0.000 0.437 33 E N 0.614 120.879 120.200 0.109 0.000 2.107 33 E HA -0.155 4.204 4.350 0.015 0.000 0.191 33 E C 2.055 178.690 176.600 0.060 0.000 0.982 33 E CA 1.296 57.745 56.400 0.082 0.000 0.809 33 E CB 0.181 29.913 29.700 0.053 0.000 0.756 33 E HN 0.287 nan 8.360 nan 0.000 0.459 34 K N 0.109 120.534 120.400 0.042 0.000 1.995 34 K HA -0.035 4.294 4.320 0.015 0.000 0.207 34 K C 2.004 178.593 176.600 -0.018 0.000 1.041 34 K CA 1.143 57.435 56.287 0.009 0.000 0.942 34 K CB -0.147 32.352 32.500 -0.002 0.000 0.731 34 K HN 0.099 nan 8.250 nan 0.000 0.439 35 E N 0.673 120.845 120.200 -0.045 0.000 2.223 35 E HA -0.091 4.267 4.350 0.015 0.000 0.267 35 E C 0.268 176.759 176.600 -0.181 0.000 0.857 35 E CA 0.508 56.783 56.400 -0.209 0.000 1.467 35 E CB -0.283 29.194 29.700 -0.373 0.000 0.965 35 E HN 0.076 nan 8.360 nan 0.000 0.591 36 F N 2.992 122.978 119.950 0.059 0.000 2.494 36 F HA -0.052 4.485 4.527 0.017 0.000 0.314 36 F C 0.696 176.576 175.800 0.134 0.000 1.275 36 F CA -0.018 58.062 58.000 0.134 0.000 0.979 36 F CB -0.574 38.576 39.000 0.250 0.000 1.332 36 F HN -0.076 nan 8.300 nan 0.000 0.638 37 K N 1.996 122.501 120.400 0.176 0.000 2.319 37 K HA 0.077 4.406 4.320 0.015 0.000 0.277 37 K C 0.995 177.689 176.600 0.156 0.000 1.111 37 K CA 0.673 57.039 56.287 0.131 0.000 1.093 37 K CB -0.482 32.062 32.500 0.073 0.000 0.910 37 K HN 0.847 nan 8.250 nan 0.000 0.452 38 G N 2.364 111.256 108.800 0.154 0.000 2.200 38 G HA2 -0.312 3.656 3.960 0.015 0.000 0.267 38 G HA3 -0.312 3.656 3.960 0.015 0.000 0.267 38 G C 0.647 175.630 174.900 0.137 0.000 0.993 38 G CA 0.366 45.541 45.100 0.125 0.000 0.701 38 G HN 0.474 nan 8.290 nan 0.000 0.524 39 V N -1.627 118.418 119.914 0.219 0.000 2.649 39 V HA 0.235 4.364 4.120 0.015 0.000 0.248 39 V C 1.083 177.124 176.094 -0.088 0.000 1.054 39 V CA 1.361 63.734 62.300 0.122 0.000 1.073 39 V CB -0.329 31.635 31.823 0.234 0.000 0.699 39 V HN 0.407 nan 8.190 nan 0.000 0.463 40 Y N -0.828 119.544 120.300 0.120 0.000 2.598 40 Y HA 0.794 5.356 4.550 0.020 0.000 0.340 40 Y C -0.011 175.926 175.900 0.061 0.000 1.038 40 Y CA -0.907 57.236 58.100 0.072 0.000 1.100 40 Y CB 1.783 40.225 38.460 -0.029 0.000 1.281 40 Y HN -0.080 nan 8.280 nan 0.000 0.488 41 A N 1.850 124.785 122.820 0.191 0.000 2.437 41 A HA 0.599 4.928 4.320 0.015 0.000 0.293 41 A C -2.119 175.511 177.584 0.078 0.000 1.038 41 A CA -0.569 51.529 52.037 0.102 0.000 0.708 41 A CB 1.027 20.052 19.000 0.040 0.000 1.251 41 A HN 0.680 nan 8.150 nan 0.000 0.409 42 L N 1.738 122.993 121.223 0.054 0.000 2.326 42 L HA 0.778 5.126 4.340 0.015 0.000 0.278 42 L C -0.027 176.838 176.870 -0.008 0.000 1.092 42 L CA 0.092 54.945 54.840 0.022 0.000 0.810 42 L CB 1.024 43.091 42.059 0.014 0.000 1.153 42 L HN 0.641 nan 8.230 nan 0.000 0.439 43 K N 4.270 124.648 120.400 -0.036 0.000 2.613 43 K HA 0.539 4.867 4.320 0.015 0.000 0.248 43 K C -1.934 174.596 176.600 -0.117 0.000 0.959 43 K CA -0.524 55.724 56.287 -0.066 0.000 0.855 43 K CB 1.350 33.809 32.500 -0.068 0.000 1.143 43 K HN 0.346 nan 8.250 nan 0.000 0.437 44 V N 5.136 124.987 119.914 -0.104 0.000 2.407 44 V HA 0.474 4.603 4.120 0.015 0.000 0.278 44 V C 0.026 176.025 176.094 -0.159 0.000 1.037 44 V CA -0.835 61.385 62.300 -0.133 0.000 0.900 44 V CB 0.927 32.703 31.823 -0.079 0.000 0.983 44 V HN 0.604 nan 8.190 nan 0.000 0.459 45 I N 3.395 123.810 120.570 -0.258 0.000 2.337 45 I HA 0.318 4.497 4.170 0.015 0.000 0.285 45 I C -0.004 176.059 176.117 -0.091 0.000 1.041 45 I CA -0.370 60.801 61.300 -0.216 0.000 1.199 45 I CB 0.868 38.609 38.000 -0.431 0.000 1.370 45 I HN 0.592 nan 8.210 nan 0.000 0.470 46 D N 6.065 126.443 120.400 -0.037 0.000 2.352 46 D HA 0.102 4.750 4.640 0.015 0.000 0.245 46 D C 1.057 177.374 176.300 0.028 0.000 1.224 46 D CA -0.069 53.930 54.000 -0.002 0.000 0.879 46 D CB 1.518 42.315 40.800 -0.005 0.000 1.057 46 D HN 0.267 nan 8.370 nan 0.000 0.491 47 V N 4.306 124.253 119.914 0.056 0.000 3.078 47 V HA -0.168 3.961 4.120 0.015 0.000 0.265 47 V C 1.955 178.073 176.094 0.042 0.000 1.122 47 V CA 0.793 63.135 62.300 0.069 0.000 1.141 47 V CB -0.275 31.602 31.823 0.090 0.000 0.735 47 V HN 0.521 nan 8.190 nan 0.000 0.498 48 L N -0.941 120.300 121.223 0.030 0.000 2.558 48 L HA 0.083 4.432 4.340 0.015 0.000 0.225 48 L C 1.968 178.848 176.870 0.016 0.000 1.128 48 L CA 1.498 56.351 54.840 0.021 0.000 0.868 48 L CB -0.321 41.748 42.059 0.016 0.000 1.006 48 L HN 0.263 nan 8.230 nan 0.000 0.454 49 K N -1.374 119.036 120.400 0.017 0.000 2.325 49 K HA 0.174 4.502 4.320 0.015 0.000 0.203 49 K C 0.360 176.970 176.600 0.017 0.000 1.128 49 K CA 0.165 56.460 56.287 0.013 0.000 0.931 49 K CB 0.401 32.906 32.500 0.008 0.000 1.125 49 K HN 0.020 nan 8.250 nan 0.000 0.487 50 N N 1.862 120.576 118.700 0.023 0.000 2.804 50 N HA 0.134 4.882 4.740 0.015 0.000 0.251 50 N C -2.035 173.505 175.510 0.048 0.000 1.250 50 N CA -1.869 51.199 53.050 0.030 0.000 0.820 50 N CB 1.244 39.746 38.487 0.026 0.000 1.156 50 N HN -0.150 nan 8.380 nan 0.000 0.512 51 P HA -0.163 nan 4.420 nan 0.000 0.213 51 P C 0.007 177.335 177.300 0.047 0.000 1.170 51 P CA 0.710 63.838 63.100 0.047 0.000 0.889 51 P CB 0.192 31.910 31.700 0.030 0.000 0.782 52 Q N 0.409 120.229 119.800 0.033 0.000 2.292 52 Q HA 0.015 4.364 4.340 0.015 0.000 0.290 52 Q C -0.460 175.562 176.000 0.036 0.000 1.161 52 Q CA -0.285 55.534 55.803 0.026 0.000 0.974 52 Q CB -0.269 28.480 28.738 0.019 0.000 1.136 52 Q HN 0.014 nan 8.270 nan 0.000 0.398 53 L N 3.800 125.038 121.223 0.024 0.000 2.513 53 L HA 0.075 4.424 4.340 0.015 0.000 0.272 53 L C 0.120 177.005 176.870 0.025 0.000 1.187 53 L CA 0.794 55.649 54.840 0.025 0.000 0.895 53 L CB 0.376 42.414 42.059 -0.034 0.000 1.147 53 L HN 0.689 nan 8.230 nan 0.000 0.483 54 A N 3.901 126.746 122.820 0.043 0.000 2.327 54 A HA 0.244 4.572 4.320 0.015 0.000 0.255 54 A C 1.264 178.861 177.584 0.022 0.000 1.099 54 A CA -0.103 51.953 52.037 0.032 0.000 0.801 54 A CB 0.120 19.143 19.000 0.039 0.000 1.062 54 A HN 0.857 nan 8.150 nan 0.000 0.496 55 E N 0.114 120.324 120.200 0.016 0.000 2.063 55 E HA -0.273 4.086 4.350 0.015 0.000 0.221 55 E C 1.374 177.983 176.600 0.014 0.000 1.052 55 E CA 2.728 59.135 56.400 0.012 0.000 0.891 55 E CB -0.244 29.463 29.700 0.011 0.000 0.792 55 E HN 0.777 nan 8.360 nan 0.000 0.482 56 E N 0.846 121.059 120.200 0.021 0.000 2.511 56 E HA 0.059 4.418 4.350 0.015 0.000 0.196 56 E C -0.504 176.119 176.600 0.038 0.000 1.066 56 E CA 0.419 56.835 56.400 0.027 0.000 0.871 56 E CB -0.017 29.700 29.700 0.028 0.000 0.863 56 E HN 0.210 nan 8.360 nan 0.000 0.520 57 D N 1.985 122.410 120.400 0.041 0.000 2.264 57 D HA 0.176 4.825 4.640 0.015 0.000 0.250 57 D C 0.144 176.439 176.300 -0.009 0.000 1.113 57 D CA -0.107 53.930 54.000 0.062 0.000 0.871 57 D CB 1.077 41.944 40.800 0.112 0.000 1.167 57 D HN 0.140 nan 8.370 nan 0.000 0.447 58 K N 0.689 121.069 120.400 -0.033 0.000 2.477 58 K HA 0.690 5.018 4.320 0.015 0.000 0.255 58 K C -1.036 175.408 176.600 -0.260 0.000 0.952 58 K CA -0.869 55.345 56.287 -0.122 0.000 0.826 58 K CB 1.792 34.263 32.500 -0.049 0.000 1.331 58 K HN 0.242 nan 8.250 nan 0.000 0.437 59 I N 2.997 123.364 120.570 -0.338 0.000 2.436 59 I HA 0.369 4.548 4.170 0.015 0.000 0.289 59 I C -0.720 175.312 176.117 -0.143 0.000 1.010 59 I CA -1.059 60.009 61.300 -0.388 0.000 1.098 59 I CB 1.430 39.089 38.000 -0.569 0.000 1.266 59 I HN 0.418 nan 8.210 nan 0.000 0.434 60 L N 4.475 125.669 121.223 -0.048 0.000 2.319 60 L HA 0.716 5.065 4.340 0.015 0.000 0.267 60 L C 0.402 177.275 176.870 0.005 0.000 1.011 60 L CA -1.082 53.748 54.840 -0.015 0.000 0.818 60 L CB 1.768 43.831 42.059 0.006 0.000 1.316 60 L HN 0.628 nan 8.230 nan 0.000 0.432 61 A N 0.553 123.374 122.820 0.001 0.000 2.522 61 A HA 0.191 4.520 4.320 0.015 0.000 0.256 61 A C 1.244 178.838 177.584 0.017 0.000 1.086 61 A CA -0.014 52.027 52.037 0.008 0.000 0.763 61 A CB 0.002 19.003 19.000 0.002 0.000 1.024 61 A HN 0.893 nan 8.150 nan 0.000 0.502 62 T N 4.771 119.339 114.554 0.024 0.000 2.620 62 T HA -0.172 4.186 4.350 0.015 0.000 0.267 62 T C -0.414 174.295 174.700 0.014 0.000 1.044 62 T CA 2.467 64.581 62.100 0.024 0.000 1.161 62 T CB -1.340 67.542 68.868 0.024 0.000 0.862 62 T HN 0.645 nan 8.240 nan 0.000 0.438 63 P HA -0.252 nan 4.420 nan 0.000 0.210 63 P C 1.968 179.270 177.300 0.004 0.000 1.151 63 P CA 2.610 65.713 63.100 0.005 0.000 0.949 63 P CB -0.678 31.024 31.700 0.004 0.000 0.786 64 T N -1.465 113.091 114.554 0.004 0.000 2.294 64 T HA -0.314 4.045 4.350 0.015 0.000 0.221 64 T C 1.718 176.420 174.700 0.003 0.000 1.526 64 T CA 2.170 64.272 62.100 0.003 0.000 1.180 64 T CB -1.361 67.509 68.868 0.004 0.000 0.859 64 T HN 0.008 nan 8.240 nan 0.000 0.400 65 L N 1.781 123.009 121.223 0.008 0.000 1.971 65 L HA -0.103 4.245 4.340 0.015 0.000 0.215 65 L C 3.254 180.124 176.870 0.001 0.000 1.072 65 L CA 2.183 57.028 54.840 0.008 0.000 0.758 65 L CB -1.177 40.895 42.059 0.022 0.000 0.889 65 L HN 0.668 nan 8.230 nan 0.000 0.433 66 A N -0.438 122.384 122.820 0.003 0.000 2.038 66 A HA -0.376 3.953 4.320 0.015 0.000 0.224 66 A C 2.143 179.716 177.584 -0.018 0.000 1.190 66 A CA 2.528 54.560 52.037 -0.008 0.000 0.668 66 A CB -0.699 18.299 19.000 -0.003 0.000 0.820 66 A HN 0.573 nan 8.150 nan 0.000 0.474 67 K N -0.637 119.755 120.400 -0.013 0.000 1.987 67 K HA -0.153 4.176 4.320 0.015 0.000 0.216 67 K C 1.609 178.195 176.600 -0.022 0.000 1.051 67 K CA 1.914 58.192 56.287 -0.015 0.000 0.942 67 K CB -0.796 31.699 32.500 -0.009 0.000 0.722 67 K HN 0.613 nan 8.250 nan 0.000 0.444 68 V N 0.443 120.343 119.914 -0.022 0.000 3.504 68 V HA -0.018 4.111 4.120 0.015 0.000 0.273 68 V C 0.352 176.418 176.094 -0.047 0.000 1.228 68 V CA 0.496 62.779 62.300 -0.029 0.000 1.189 68 V CB -1.317 30.489 31.823 -0.028 0.000 0.881 68 V HN 0.026 nan 8.190 nan 0.000 0.529 69 L N 0.063 121.248 121.223 -0.064 0.000 2.387 69 L HA 0.591 4.939 4.340 0.015 0.000 0.266 69 L C -2.248 174.530 176.870 -0.154 0.000 1.059 69 L CA -2.090 52.672 54.840 -0.130 0.000 0.801 69 L CB 0.308 42.296 42.059 -0.118 0.000 1.223 69 L HN -0.018 nan 8.230 nan 0.000 0.456 70 P HA 0.091 nan 4.420 nan 0.000 0.265 70 P C -2.052 175.217 177.300 -0.053 0.000 1.222 70 P CA -0.832 62.163 63.100 -0.175 0.000 0.767 70 P CB 0.298 31.753 31.700 -0.408 0.000 0.801 71 P HA -0.223 nan 4.420 nan 0.000 0.218 71 P C -1.173 176.134 177.300 0.011 0.000 1.165 71 P CA 2.497 65.601 63.100 0.007 0.000 0.922 71 P CB -1.689 30.024 31.700 0.022 0.000 0.794 72 P HA -0.086 nan 4.420 nan 0.000 0.229 72 P C 1.158 178.469 177.300 0.020 0.000 1.150 72 P CA 1.015 64.134 63.100 0.033 0.000 0.765 72 P CB -0.230 31.502 31.700 0.054 0.000 0.783 73 V N 0.195 120.108 119.914 -0.002 0.000 2.599 73 V HA -0.060 4.068 4.120 0.015 0.000 0.237 73 V C 2.378 178.450 176.094 -0.038 0.000 1.081 73 V CA 0.927 63.206 62.300 -0.035 0.000 1.107 73 V CB -0.759 30.999 31.823 -0.109 0.000 0.808 73 V HN 0.076 nan 8.190 nan 0.000 0.486 74 R N 1.625 122.098 120.500 -0.046 0.000 2.371 74 R HA -0.198 4.151 4.340 0.015 0.000 0.226 74 R C 2.040 178.330 176.300 -0.017 0.000 1.132 74 R CA 1.555 57.636 56.100 -0.033 0.000 1.027 74 R CB -0.670 29.610 30.300 -0.033 0.000 0.848 74 R HN 0.518 nan 8.270 nan 0.000 0.479 75 R N 1.875 122.367 120.500 -0.013 0.000 2.082 75 R HA -0.101 4.248 4.340 0.015 0.000 0.228 75 R C 2.157 178.454 176.300 -0.005 0.000 1.140 75 R CA 1.847 57.943 56.100 -0.006 0.000 0.920 75 R CB -0.391 29.908 30.300 -0.002 0.000 0.828 75 R HN 0.291 nan 8.270 nan 0.000 0.430 76 I N 1.034 121.600 120.570 -0.006 0.000 2.194 76 I HA -0.307 3.872 4.170 0.015 0.000 0.246 76 I C 2.441 178.555 176.117 -0.005 0.000 1.093 76 I CA 1.462 62.759 61.300 -0.005 0.000 1.355 76 I CB -0.412 37.584 38.000 -0.005 0.000 1.046 76 I HN 0.298 nan 8.210 nan 0.000 0.413 77 I N 1.052 121.617 120.570 -0.008 0.000 2.530 77 I HA -0.212 3.967 4.170 0.015 0.000 0.257 77 I C 2.518 178.635 176.117 -0.000 0.000 1.179 77 I CA 1.449 62.746 61.300 -0.005 0.000 1.440 77 I CB -0.586 37.408 38.000 -0.009 0.000 1.087 77 I HN 0.272 nan 8.210 nan 0.000 0.440 78 G N 0.006 108.804 108.800 -0.002 0.000 2.396 78 G HA2 -0.156 3.812 3.960 0.015 0.000 0.214 78 G HA3 -0.156 3.812 3.960 0.015 0.000 0.214 78 G C 1.226 176.127 174.900 0.002 0.000 1.166 78 G CA 0.492 45.592 45.100 0.000 0.000 0.793 78 G HN 0.257 nan 8.290 nan 0.000 0.533 79 D N 0.818 121.219 120.400 0.001 0.000 2.085 79 D HA -0.020 4.628 4.640 0.015 0.000 0.199 79 D C 2.547 178.849 176.300 0.003 0.000 0.981 79 D CA 0.331 54.332 54.000 0.002 0.000 0.834 79 D CB -0.530 40.270 40.800 0.001 0.000 0.992 79 D HN 0.203 nan 8.370 nan 0.000 0.457 80 L N 1.048 122.273 121.223 0.003 0.000 2.447 80 L HA -0.161 4.188 4.340 0.015 0.000 0.225 80 L C 2.202 179.077 176.870 0.008 0.000 1.148 80 L CA 1.018 55.861 54.840 0.004 0.000 0.808 80 L CB -0.304 41.757 42.059 0.003 0.000 0.928 80 L HN 0.110 nan 8.230 nan 0.000 0.448 81 S N -1.637 114.068 115.700 0.008 0.000 2.541 81 S HA 0.045 4.523 4.470 0.015 0.000 0.219 81 S C 1.486 176.092 174.600 0.009 0.000 1.025 81 S CA -0.036 58.171 58.200 0.011 0.000 0.917 81 S CB -0.121 63.087 63.200 0.012 0.000 0.859 81 S HN 0.303 nan 8.310 nan 0.000 0.584 82 N N 0.735 119.439 118.700 0.007 0.000 2.280 82 N HA 0.311 5.060 4.740 0.015 0.000 0.192 82 N C 1.295 176.807 175.510 0.004 0.000 1.109 82 N CA 0.130 53.183 53.050 0.005 0.000 0.855 82 N CB 0.645 39.135 38.487 0.004 0.000 0.974 82 N HN 0.460 nan 8.380 nan 0.000 0.482 83 R N 0.321 120.824 120.500 0.004 0.000 2.191 83 R HA 0.188 4.537 4.340 0.015 0.000 0.187 83 R C 0.945 177.247 176.300 0.004 0.000 1.078 83 R CA 0.300 56.402 56.100 0.004 0.000 1.139 83 R CB 0.423 30.725 30.300 0.003 0.000 1.120 83 R HN -0.114 nan 8.270 nan 0.000 0.536 84 E N 1.387 121.590 120.200 0.004 0.000 2.474 84 E HA 0.033 4.392 4.350 0.015 0.000 0.194 84 E C -0.567 176.037 176.600 0.007 0.000 1.041 84 E CA 0.120 56.523 56.400 0.005 0.000 0.874 84 E CB 0.375 30.077 29.700 0.004 0.000 0.914 84 E HN 0.177 nan 8.360 nan 0.000 0.498 85 K N 0.612 121.017 120.400 0.008 0.000 4.789 85 K HA -0.150 4.179 4.320 0.015 0.000 0.290 85 K C 0.405 177.012 176.600 0.012 0.000 0.798 85 K CA 0.735 57.028 56.287 0.010 0.000 0.860 85 K CB -1.223 31.283 32.500 0.009 0.000 1.852 85 K HN 0.130 nan 8.250 nan 0.000 0.413 86 V N -1.853 118.070 119.914 0.015 0.000 3.699 86 V HA 0.193 4.322 4.120 0.015 0.000 0.323 86 V C -0.640 175.469 176.094 0.024 0.000 1.574 86 V CA -0.587 61.723 62.300 0.017 0.000 1.240 86 V CB 0.626 32.456 31.823 0.012 0.000 1.014 86 V HN 0.255 nan 8.190 nan 0.000 0.469 87 L N 1.698 122.938 121.223 0.028 0.000 2.337 87 L HA 0.653 5.002 4.340 0.015 0.000 0.269 87 L C 0.883 177.783 176.870 0.051 0.000 1.018 87 L CA -0.255 54.609 54.840 0.040 0.000 0.876 87 L CB 0.920 42.997 42.059 0.030 0.000 1.236 87 L HN 0.194 nan 8.230 nan 0.000 0.436 88 I N 2.530 123.142 120.570 0.071 0.000 2.127 88 I HA 0.008 4.187 4.170 0.015 0.000 0.241 88 I C 1.333 177.490 176.117 0.066 0.000 1.075 88 I CA 1.410 62.749 61.300 0.066 0.000 1.334 88 I CB -0.408 37.641 38.000 0.081 0.000 1.040 88 I HN 0.697 nan 8.210 nan 0.000 0.405 89 G N -0.940 107.930 108.800 0.116 0.000 2.570 89 G HA2 0.611 4.580 3.960 0.015 0.000 0.310 89 G HA3 0.611 4.580 3.960 0.015 0.000 0.310 89 G C -1.928 173.090 174.900 0.197 0.000 1.266 89 G CA -0.413 44.752 45.100 0.108 0.000 0.825 89 G HN -0.079 nan 8.290 nan 0.000 0.483 90 L N -0.690 120.642 121.223 0.181 0.000 2.600 90 L HA 0.862 5.211 4.340 0.015 0.000 0.257 90 L C -1.603 175.394 176.870 0.211 0.000 1.048 90 L CA -0.471 54.498 54.840 0.215 0.000 0.869 90 L CB 2.582 44.706 42.059 0.109 0.000 1.482 90 L HN 0.701 nan 8.230 nan 0.000 0.408 91 D N 0.273 120.805 120.400 0.220 0.000 2.717 91 D HA 0.540 5.189 4.640 0.015 0.000 0.223 91 D C -1.961 174.425 176.300 0.145 0.000 1.240 91 D CA -0.231 53.878 54.000 0.182 0.000 0.801 91 D CB 2.131 43.078 40.800 0.244 0.000 1.556 91 D HN 0.405 nan 8.370 nan 0.000 0.462 92 L N 3.947 125.246 121.223 0.126 0.000 2.388 92 L HA 0.658 5.006 4.340 0.015 0.000 0.267 92 L C -1.877 175.107 176.870 0.190 0.000 0.995 92 L CA -0.453 54.472 54.840 0.142 0.000 0.864 92 L CB 0.857 42.977 42.059 0.102 0.000 1.216 92 L HN 0.383 nan 8.230 nan 0.000 0.430 93 L N 2.061 123.410 121.223 0.210 0.000 2.434 93 L HA 0.540 4.889 4.340 0.015 0.000 0.260 93 L C -0.869 176.116 176.870 0.191 0.000 0.983 93 L CA -1.015 53.971 54.840 0.243 0.000 0.820 93 L CB 0.836 42.987 42.059 0.154 0.000 1.361 93 L HN 0.389 nan 8.230 nan 0.000 0.410 94 Y N 1.451 121.728 120.300 -0.040 0.000 2.677 94 Y HA 0.369 4.911 4.550 -0.013 0.000 0.335 94 Y C 0.302 176.100 175.900 -0.170 0.000 1.162 94 Y CA 0.978 58.871 58.100 -0.346 0.000 1.483 94 Y CB 0.359 38.518 38.460 -0.501 0.000 1.209 94 Y HN 0.777 nan 8.280 nan 0.000 0.528 95 E N 2.609 122.504 120.200 -0.508 0.000 2.343 95 E HA 0.214 4.573 4.350 0.015 0.000 0.257 95 E C -0.743 175.627 176.600 -0.385 0.000 1.079 95 E CA -0.785 55.404 56.400 -0.352 0.000 0.891 95 E CB 1.740 31.351 29.700 -0.148 0.000 1.732 95 E HN 0.408 nan 8.360 nan 0.000 0.465 96 E N 0.074 120.139 120.200 -0.225 0.000 1.731 96 E HA 0.015 4.374 4.350 0.015 0.000 0.167 96 E C -0.353 176.180 176.600 -0.113 0.000 0.754 96 E CA 0.163 56.458 56.400 -0.174 0.000 1.208 96 E CB -0.293 29.280 29.700 -0.211 0.000 3.092 96 E HN 0.632 nan 8.360 nan 0.000 0.554 97 I N -0.789 119.722 120.570 -0.098 0.000 3.205 97 I HA 0.383 4.561 4.170 0.015 0.000 0.287 97 I C 1.191 177.281 176.117 -0.046 0.000 1.266 97 I CA 1.243 62.507 61.300 -0.062 0.000 1.378 97 I CB 0.387 38.359 38.000 -0.046 0.000 1.347 97 I HN 0.206 nan 8.210 nan 0.000 0.603 98 G N 3.773 112.553 108.800 -0.033 0.000 2.496 98 G HA2 -0.347 3.622 3.960 0.015 0.000 0.243 98 G HA3 -0.347 3.622 3.960 0.015 0.000 0.243 98 G C 0.112 174.997 174.900 -0.026 0.000 1.176 98 G CA 0.679 45.764 45.100 -0.025 0.000 0.940 98 G HN 1.075 nan 8.290 nan 0.000 0.573 99 D N -0.573 119.813 120.400 -0.024 0.000 2.277 99 D HA 0.404 5.053 4.640 0.015 0.000 0.209 99 D C 0.923 177.207 176.300 -0.027 0.000 0.970 99 D CA 2.084 56.071 54.000 -0.022 0.000 0.874 99 D CB 0.273 41.063 40.800 -0.017 0.000 0.982 99 D HN 0.649 nan 8.370 nan 0.000 0.504 100 Q N -1.090 118.692 119.800 -0.031 0.000 2.804 100 Q HA 0.635 4.984 4.340 0.015 0.000 0.302 100 Q C -2.001 173.972 176.000 -0.044 0.000 0.885 100 Q CA -0.657 55.124 55.803 -0.037 0.000 0.759 100 Q CB 1.469 30.190 28.738 -0.028 0.000 1.465 100 Q HN -0.022 nan 8.270 nan 0.000 0.432 101 A N 1.743 124.533 122.820 -0.051 0.000 2.646 101 A HA 0.744 5.073 4.320 0.015 0.000 0.312 101 A C -0.714 176.846 177.584 -0.040 0.000 1.245 101 A CA -0.071 51.932 52.037 -0.057 0.000 0.755 101 A CB 0.628 19.574 19.000 -0.090 0.000 1.132 101 A HN 0.635 nan 8.150 nan 0.000 0.458 102 E N 0.701 120.883 120.200 -0.030 0.000 3.934 102 E HA 0.282 4.641 4.350 0.015 0.000 0.107 102 E C -0.672 175.917 176.600 -0.019 0.000 1.257 102 E CA -0.052 56.338 56.400 -0.017 0.000 0.763 102 E CB 0.623 30.316 29.700 -0.011 0.000 1.941 102 E HN 0.539 nan 8.360 nan 0.000 0.517 103 D N -0.360 120.031 120.400 -0.015 0.000 2.511 103 D HA 0.214 4.863 4.640 0.015 0.000 0.283 103 D C -0.194 176.092 176.300 -0.024 0.000 1.198 103 D CA -0.229 53.760 54.000 -0.019 0.000 1.097 103 D CB 0.483 41.277 40.800 -0.009 0.000 1.160 103 D HN 0.294 nan 8.370 nan 0.000 0.589 104 D N -0.825 119.561 120.400 -0.023 0.000 2.651 104 D HA 0.113 4.762 4.640 0.015 0.000 0.280 104 D C -0.081 176.209 176.300 -0.016 0.000 1.496 104 D CA -0.434 53.552 54.000 -0.022 0.000 0.792 104 D CB 0.078 40.859 40.800 -0.031 0.000 1.144 104 D HN 0.047 nan 8.370 nan 0.000 0.470 105 L N 0.531 121.747 121.223 -0.012 0.000 2.498 105 L HA 0.389 4.738 4.340 0.015 0.000 0.293 105 L C 1.343 178.209 176.870 -0.007 0.000 1.271 105 L CA 1.723 56.559 54.840 -0.008 0.000 0.831 105 L CB 0.564 42.620 42.059 -0.004 0.000 1.091 105 L HN 0.224 nan 8.230 nan 0.000 0.535 106 G N -0.060 108.738 108.800 -0.005 0.000 2.604 106 G HA2 0.638 4.607 3.960 0.015 0.000 0.242 106 G HA3 0.638 4.607 3.960 0.015 0.000 0.242 106 G C -1.180 173.719 174.900 -0.002 0.000 1.208 106 G CA 0.101 45.199 45.100 -0.004 0.000 0.912 106 G HN 1.554 nan 8.290 nan 0.000 0.502 107 L N 0.090 121.312 121.223 -0.002 0.000 2.326 107 L HA 0.692 5.040 4.340 0.015 0.000 0.278 107 L C 0.007 176.876 176.870 -0.001 0.000 1.297 107 L CA 0.728 55.567 54.840 -0.001 0.000 0.630 107 L CB -0.806 41.252 42.059 -0.001 0.000 0.911 107 L HN 1.039 nan 8.230 nan 0.000 0.529 108 E N 0.000 120.199 120.200 -0.001 0.000 2.725 108 E HA 0.000 4.359 4.350 0.015 0.000 0.291 108 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 108 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440