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 3kjj_1_B DATA FIRST_RESID -1 DATA SEQUENCE HHXDIRYFGT TPRYSEAVGA NGLIFLSGXV PENGETAAEQ TADVLAQIDR DATA SEQUENCE WLAECGSDKA HVLDAVIYLR DXGDYAEXNG VWDAWVAAGR TPARACVEAR DATA SEQUENCE LARPEWRVEI KITAVKRDA 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.355 175.328 0.044 0.000 0.993 -1 H CA 0.000 56.061 56.048 0.022 0.000 1.023 -1 H CB 0.000 29.790 29.762 0.047 0.000 1.292 3 I N 1.664 122.238 120.570 0.007 0.000 2.385 3 I HA 0.458 4.628 4.170 0.000 0.000 0.294 3 I C 0.358 176.396 176.117 -0.131 0.000 0.988 3 I CA -0.551 60.687 61.300 -0.103 0.000 1.265 3 I CB 1.124 38.999 38.000 -0.209 0.000 1.388 3 I HN -0.034 nan 8.210 nan 0.000 0.480 4 R N 4.351 124.723 120.500 -0.213 0.000 2.589 4 R HA 0.599 4.940 4.340 0.000 0.000 0.293 4 R C -1.624 174.381 176.300 -0.491 0.000 0.963 4 R CA -0.571 55.374 56.100 -0.258 0.000 0.905 4 R CB 1.377 31.555 30.300 -0.203 0.000 1.144 4 R HN 0.375 nan 8.270 nan 0.000 0.459 5 Y N 1.807 121.861 120.300 -0.411 0.000 2.409 5 Y HA 0.544 5.094 4.550 0.000 0.000 0.343 5 Y C -0.665 174.924 175.900 -0.517 0.000 0.973 5 Y CA -0.677 57.251 58.100 -0.288 0.000 1.064 5 Y CB 1.488 39.866 38.460 -0.136 0.000 1.207 5 Y HN 0.384 nan 8.280 nan 0.000 0.452 6 F N 0.137 120.188 119.950 0.168 0.000 2.540 6 F HA 0.573 5.100 4.527 0.000 0.000 0.317 6 F C 0.668 176.486 175.800 0.031 0.000 1.104 6 F CA -1.255 56.841 58.000 0.160 0.000 0.913 6 F CB 2.252 41.388 39.000 0.227 0.000 1.170 6 F HN 0.691 nan 8.300 nan 0.000 0.450 7 G N 1.621 110.591 108.800 0.284 0.000 2.295 7 G HA2 -0.244 3.717 3.960 0.000 0.000 0.287 7 G HA3 -0.244 3.717 3.960 0.000 0.000 0.287 7 G C -0.106 174.796 174.900 0.003 0.000 1.055 7 G CA 0.001 45.188 45.100 0.144 0.000 0.922 7 G HN 0.702 nan 8.290 nan 0.000 0.503 8 T N 1.155 115.719 114.554 0.016 0.000 2.870 8 T HA 0.522 4.872 4.350 0.000 0.000 0.300 8 T C 1.005 175.619 174.700 -0.144 0.000 0.989 8 T CA 0.793 62.854 62.100 -0.065 0.000 1.139 8 T CB 1.167 69.996 68.868 -0.065 0.000 0.920 8 T HN 1.016 nan 8.240 nan 0.000 0.537 9 T N 0.770 115.149 114.554 -0.291 0.000 2.927 9 T HA 0.492 4.842 4.350 0.000 0.000 0.286 9 T C -2.022 172.521 174.700 -0.263 0.000 1.040 9 T CA -2.128 59.771 62.100 -0.335 0.000 1.010 9 T CB 1.217 69.702 68.868 -0.639 0.000 1.177 9 T HN 0.117 nan 8.240 nan 0.000 0.546 10 P HA 0.084 nan 4.420 nan 0.000 0.226 10 P C 1.213 178.448 177.300 -0.109 0.000 1.146 10 P CA 0.667 63.692 63.100 -0.124 0.000 0.773 10 P CB 0.163 31.814 31.700 -0.081 0.000 0.772 11 R N -1.649 118.753 120.500 -0.163 0.000 2.191 11 R HA 0.116 4.456 4.340 0.000 0.000 0.196 11 R C -0.028 176.317 176.300 0.075 0.000 0.991 11 R CA 0.366 56.454 56.100 -0.019 0.000 1.075 11 R CB 0.529 30.891 30.300 0.103 0.000 1.040 11 R HN 0.187 nan 8.270 nan 0.000 0.526 12 Y N -3.809 116.490 120.300 -0.001 0.000 2.713 12 Y HA 0.578 5.128 4.550 0.000 0.000 0.335 12 Y C -1.461 174.438 175.900 -0.003 0.000 1.222 12 Y CA -1.410 56.691 58.100 0.002 0.000 1.061 12 Y CB 0.866 39.323 38.460 -0.005 0.000 1.314 12 Y HN -0.292 nan 8.280 nan 0.000 0.453 13 S N 1.413 117.250 115.700 0.228 0.000 2.501 13 S HA 0.258 4.728 4.470 0.000 0.000 0.301 13 S C 0.448 175.141 174.600 0.155 0.000 1.096 13 S CA -0.792 57.498 58.200 0.150 0.000 1.063 13 S CB 1.547 64.875 63.200 0.212 0.000 1.042 13 S HN 0.720 nan 8.310 nan 0.000 0.494 14 E N 1.200 121.339 120.200 -0.101 0.000 2.110 14 E HA -0.025 4.325 4.350 0.000 0.000 0.193 14 E C 0.568 176.934 176.600 -0.390 0.000 0.988 14 E CA 0.695 56.795 56.400 -0.499 0.000 0.804 14 E CB 0.073 28.825 29.700 -1.580 0.000 0.745 14 E HN 0.624 nan 8.360 nan 0.000 0.458 15 A N 0.117 122.854 122.820 -0.138 0.000 2.520 15 A HA 0.571 4.891 4.320 0.000 0.000 0.298 15 A C -1.064 176.696 177.584 0.294 0.000 1.051 15 A CA -0.579 51.515 52.037 0.095 0.000 0.690 15 A CB 2.044 21.100 19.000 0.094 0.000 1.281 15 A HN -0.067 nan 8.150 nan 0.000 0.402 16 V N 0.726 120.786 119.914 0.243 0.000 2.686 16 V HA 0.813 4.933 4.120 0.000 0.000 0.306 16 V C 0.343 176.556 176.094 0.198 0.000 1.065 16 V CA 0.044 62.416 62.300 0.119 0.000 0.894 16 V CB 2.192 34.002 31.823 -0.022 0.000 1.004 16 V HN 1.491 nan 8.190 nan 0.000 0.424 17 G N 2.486 111.374 108.800 0.147 0.000 2.617 17 G HA2 0.851 4.811 3.960 0.000 0.000 0.306 17 G HA3 0.851 4.811 3.960 0.000 0.000 0.306 17 G C -1.063 173.892 174.900 0.092 0.000 1.360 17 G CA -0.223 44.987 45.100 0.185 0.000 0.983 17 G HN 1.246 nan 8.290 nan 0.000 0.496 18 A N 2.177 125.071 122.820 0.123 0.000 2.488 18 A HA 0.639 4.959 4.320 0.000 0.000 0.295 18 A C 0.168 177.825 177.584 0.122 0.000 1.045 18 A CA -0.670 51.428 52.037 0.101 0.000 0.703 18 A CB 1.101 20.141 19.000 0.067 0.000 1.271 18 A HN 1.654 nan 8.150 nan 0.000 0.400 19 N N 0.853 119.637 118.700 0.139 0.000 2.700 19 N HA -0.130 4.610 4.740 0.000 0.000 0.265 19 N C 1.257 176.799 175.510 0.053 0.000 0.975 19 N CA 2.756 55.871 53.050 0.109 0.000 0.800 19 N CB -0.802 37.690 38.487 0.008 0.000 0.908 19 N HN 2.452 nan 8.380 nan 0.000 0.551 20 G N -1.608 107.242 108.800 0.083 0.000 2.241 20 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 20 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 20 G C 0.136 175.051 174.900 0.025 0.000 0.998 20 G CA 0.408 45.536 45.100 0.047 0.000 0.621 20 G HN 0.489 nan 8.290 nan 0.000 0.519 21 L N 0.635 121.882 121.223 0.039 0.000 2.379 21 L HA 0.777 5.117 4.340 0.000 0.000 0.269 21 L C 0.354 177.219 176.870 -0.008 0.000 1.084 21 L CA -0.929 53.898 54.840 -0.021 0.000 0.802 21 L CB 1.545 43.612 42.059 0.014 0.000 1.175 21 L HN 0.108 nan 8.230 nan 0.000 0.448 22 I N 1.562 122.027 120.570 -0.175 0.000 2.499 22 I HA 0.329 4.499 4.170 0.000 0.000 0.288 22 I C -1.217 174.735 176.117 -0.275 0.000 1.048 22 I CA -0.150 61.103 61.300 -0.079 0.000 1.062 22 I CB 1.951 39.921 38.000 -0.051 0.000 1.238 22 I HN 0.293 nan 8.210 nan 0.000 0.426 23 F N 6.381 126.352 119.950 0.035 0.000 2.427 23 F HA 0.512 5.039 4.527 0.000 0.000 0.348 23 F C -0.163 175.650 175.800 0.022 0.000 1.125 23 F CA -0.594 57.425 58.000 0.031 0.000 0.989 23 F CB 1.292 40.307 39.000 0.025 0.000 1.165 23 F HN 0.068 nan 8.300 nan 0.000 0.442 24 L N 2.478 123.783 121.223 0.136 0.000 2.334 24 L HA 0.394 4.734 4.340 0.000 0.000 0.277 24 L C 0.586 177.482 176.870 0.044 0.000 1.075 24 L CA -0.670 54.206 54.840 0.059 0.000 0.804 24 L CB 1.388 43.472 42.059 0.042 0.000 1.174 24 L HN 0.562 nan 8.230 nan 0.000 0.438 25 S N 1.073 116.750 115.700 -0.037 0.000 2.569 25 S HA 0.134 4.604 4.470 0.000 0.000 0.274 25 S C 0.685 175.232 174.600 -0.088 0.000 1.353 25 S CA -0.086 58.058 58.200 -0.092 0.000 1.023 25 S CB 0.942 64.004 63.200 -0.231 0.000 0.876 25 S HN 0.792 nan 8.310 nan 0.000 0.540 29 P HA 0.379 nan 4.420 nan 0.000 0.268 29 P C -0.031 177.135 177.300 -0.224 0.000 1.204 29 P CA 0.380 63.292 63.100 -0.313 0.000 0.768 29 P CB 0.557 32.149 31.700 -0.181 0.000 0.842 30 E N 0.940 121.091 120.200 -0.082 0.000 2.473 30 E HA 0.128 4.478 4.350 0.000 0.000 0.204 30 E C 0.048 176.672 176.600 0.041 0.000 0.994 30 E CA 0.160 56.566 56.400 0.010 0.000 0.945 30 E CB 0.337 30.048 29.700 0.019 0.000 0.990 30 E HN 0.467 nan 8.360 nan 0.000 0.493 31 N N -0.212 118.501 118.700 0.021 0.000 2.494 31 N HA 0.421 5.161 4.740 0.000 0.000 0.270 31 N C -0.505 175.022 175.510 0.028 0.000 1.285 31 N CA 0.143 53.211 53.050 0.030 0.000 0.812 31 N CB 2.205 40.702 38.487 0.017 0.000 1.557 31 N HN 0.134 nan 8.380 nan 0.000 0.487 32 G N 0.578 109.399 108.800 0.036 0.000 2.692 32 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 32 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 32 G C -0.027 174.904 174.900 0.050 0.000 1.243 32 G CA -0.116 45.004 45.100 0.033 0.000 0.782 32 G HN 0.619 nan 8.290 nan 0.000 0.625 33 E N -0.933 119.294 120.200 0.044 0.000 2.288 33 E HA 0.241 4.591 4.350 0.000 0.000 0.200 33 E C 1.968 178.597 176.600 0.047 0.000 0.880 33 E CA 1.125 57.556 56.400 0.051 0.000 0.971 33 E CB 0.321 30.046 29.700 0.041 0.000 0.954 33 E HN 1.078 nan 8.360 nan 0.000 0.489 34 T N -1.662 112.913 114.554 0.036 0.000 2.828 34 T HA 0.417 4.767 4.350 0.000 0.000 0.290 34 T C 1.352 176.071 174.700 0.031 0.000 1.019 34 T CA -0.041 62.079 62.100 0.032 0.000 1.031 34 T CB 1.566 70.449 68.868 0.025 0.000 1.001 34 T HN 0.092 nan 8.240 nan 0.000 0.531 35 A N 1.717 124.556 122.820 0.031 0.000 1.892 35 A HA 0.081 4.401 4.320 0.000 0.000 0.218 35 A C 2.691 180.283 177.584 0.014 0.000 1.188 35 A CA 2.161 54.214 52.037 0.027 0.000 0.631 35 A CB -1.614 17.404 19.000 0.029 0.000 0.822 35 A HN 1.310 nan 8.150 nan 0.000 0.447 36 A N -0.472 122.356 122.820 0.014 0.000 1.902 36 A HA -0.173 4.147 4.320 0.000 0.000 0.217 36 A C 1.937 179.523 177.584 0.004 0.000 1.181 36 A CA 1.743 53.786 52.037 0.010 0.000 0.623 36 A CB -0.537 18.471 19.000 0.014 0.000 0.818 36 A HN 0.647 nan 8.150 nan 0.000 0.443 37 E N -0.503 119.702 120.200 0.008 0.000 2.072 37 E HA -0.207 4.143 4.350 0.000 0.000 0.191 37 E C 2.334 178.931 176.600 -0.005 0.000 0.985 37 E CA 1.381 57.785 56.400 0.005 0.000 0.801 37 E CB -0.172 29.537 29.700 0.014 0.000 0.750 37 E HN 0.715 nan 8.360 nan 0.000 0.452 38 Q N -0.112 119.687 119.800 -0.002 0.000 2.119 38 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 38 Q C 2.220 178.190 176.000 -0.049 0.000 0.972 38 Q CA 1.510 57.302 55.803 -0.019 0.000 0.847 38 Q CB 0.020 28.759 28.738 0.003 0.000 0.903 38 Q HN 0.233 nan 8.270 nan 0.000 0.433 39 T N 1.073 115.603 114.554 -0.040 0.000 2.708 39 T HA -0.176 4.174 4.350 0.000 0.000 0.266 39 T C 1.937 176.576 174.700 -0.102 0.000 1.037 39 T CA 1.259 63.322 62.100 -0.062 0.000 1.146 39 T CB -0.322 68.530 68.868 -0.028 0.000 0.865 39 T HN 0.394 nan 8.240 nan 0.000 0.435 40 A N 1.664 124.442 122.820 -0.071 0.000 1.883 40 A HA -0.210 4.110 4.320 0.000 0.000 0.217 40 A C 2.096 179.625 177.584 -0.092 0.000 1.186 40 A CA 2.309 54.300 52.037 -0.077 0.000 0.624 40 A CB -1.036 17.947 19.000 -0.029 0.000 0.822 40 A HN 0.567 nan 8.150 nan 0.000 0.444 41 D N -0.951 119.408 120.400 -0.068 0.000 2.117 41 D HA -0.118 4.522 4.640 0.000 0.000 0.197 41 D C 1.724 177.973 176.300 -0.086 0.000 0.987 41 D CA 1.480 55.443 54.000 -0.061 0.000 0.829 41 D CB -0.040 40.733 40.800 -0.045 0.000 0.961 41 D HN 0.138 nan 8.370 nan 0.000 0.460 42 V N 0.277 120.119 119.914 -0.119 0.000 2.358 42 V HA -0.183 3.937 4.120 0.000 0.000 0.246 42 V C 2.498 178.483 176.094 -0.180 0.000 1.047 42 V CA 1.227 63.447 62.300 -0.134 0.000 1.035 42 V CB -0.420 31.317 31.823 -0.144 0.000 0.658 42 V HN 0.335 nan 8.190 nan 0.000 0.452 43 L N 0.029 121.061 121.223 -0.317 0.000 2.131 43 L HA -0.135 4.205 4.340 0.000 0.000 0.210 43 L C 2.664 179.380 176.870 -0.257 0.000 1.092 43 L CA 1.407 55.884 54.840 -0.605 0.000 0.759 43 L CB -0.779 40.546 42.059 -1.224 0.000 0.903 43 L HN 0.358 nan 8.230 nan 0.000 0.435 44 A N -0.376 122.373 122.820 -0.118 0.000 1.898 44 A HA -0.217 4.103 4.320 0.000 0.000 0.216 44 A C 2.248 179.832 177.584 0.000 0.000 1.181 44 A CA 1.285 53.317 52.037 -0.009 0.000 0.620 44 A CB -0.389 18.602 19.000 -0.015 0.000 0.819 44 A HN 0.439 nan 8.150 nan 0.000 0.442 45 Q N -0.465 119.335 119.800 -0.001 0.000 2.061 45 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 45 Q C 2.038 178.130 176.000 0.154 0.000 0.984 45 Q CA 1.727 57.569 55.803 0.064 0.000 0.846 45 Q CB -0.382 28.435 28.738 0.131 0.000 0.902 45 Q HN 0.734 nan 8.270 nan 0.000 0.421 46 I N 1.027 121.673 120.570 0.127 0.000 2.163 46 I HA -0.302 3.868 4.170 0.000 0.000 0.243 46 I C 1.717 177.962 176.117 0.214 0.000 1.085 46 I CA 1.110 62.523 61.300 0.188 0.000 1.347 46 I CB -0.296 37.769 38.000 0.107 0.000 1.044 46 I HN 0.176 nan 8.210 nan 0.000 0.408 47 D N 0.690 121.216 120.400 0.210 0.000 2.116 47 D HA -0.194 4.446 4.640 0.000 0.000 0.193 47 D C 2.348 178.675 176.300 0.045 0.000 0.998 47 D CA 1.358 55.463 54.000 0.174 0.000 0.836 47 D CB -0.271 40.641 40.800 0.187 0.000 0.951 47 D HN 0.311 nan 8.370 nan 0.000 0.449 48 R N -0.673 119.801 120.500 -0.042 0.000 2.075 48 R HA -0.099 4.241 4.340 0.000 0.000 0.232 48 R C 2.460 178.598 176.300 -0.270 0.000 1.126 48 R CA 1.070 57.040 56.100 -0.217 0.000 0.963 48 R CB -0.335 29.745 30.300 -0.366 0.000 0.858 48 R HN 0.328 nan 8.270 nan 0.000 0.435 49 W N 0.739 122.035 121.300 -0.007 0.000 2.436 49 W HA 0.006 4.666 4.660 0.000 0.000 0.284 49 W C 1.896 178.352 176.519 -0.104 0.000 1.225 49 W CA 0.190 57.509 57.345 -0.044 0.000 1.271 49 W CB -0.096 29.360 29.460 -0.006 0.000 1.114 49 W HN 0.015 nan 8.180 nan 0.000 0.559 50 L N -0.192 121.112 121.223 0.135 0.000 2.072 50 L HA -0.140 4.200 4.340 0.000 0.000 0.205 50 L C 2.688 179.538 176.870 -0.034 0.000 1.079 50 L CA 1.126 55.993 54.840 0.044 0.000 0.752 50 L CB -1.225 40.881 42.059 0.079 0.000 0.906 50 L HN -0.018 nan 8.230 nan 0.000 0.436 51 A N 0.118 122.916 122.820 -0.037 0.000 1.865 51 A HA -0.300 4.020 4.320 0.000 0.000 0.217 51 A C 2.191 179.717 177.584 -0.096 0.000 1.191 51 A CA 2.102 54.098 52.037 -0.068 0.000 0.623 51 A CB -0.635 18.322 19.000 -0.070 0.000 0.826 51 A HN 0.435 nan 8.150 nan 0.000 0.444 52 E N -1.064 119.065 120.200 -0.118 0.000 2.160 52 E HA -0.204 4.146 4.350 0.000 0.000 0.195 52 E C 1.446 177.843 176.600 -0.338 0.000 0.991 52 E CA 1.458 57.772 56.400 -0.143 0.000 0.810 52 E CB -0.242 29.419 29.700 -0.064 0.000 0.742 52 E HN 0.662 nan 8.360 nan 0.000 0.466 53 C N -0.167 118.884 119.300 -0.415 0.000 2.626 53 C HA 0.329 4.789 4.460 0.000 0.000 0.266 53 C C 1.367 176.252 174.990 -0.174 0.000 1.317 53 C CA 0.301 59.025 59.018 -0.490 0.000 1.716 53 C CB -0.813 26.672 27.740 -0.426 0.000 1.819 53 C HN 0.665 nan 8.230 nan 0.000 0.578 54 G N 1.360 110.087 108.800 -0.121 0.000 2.182 54 G HA2 -0.188 3.772 3.960 0.000 0.000 0.248 54 G HA3 -0.188 3.772 3.960 0.000 0.000 0.248 54 G C 0.068 174.899 174.900 -0.115 0.000 1.042 54 G CA 0.572 45.622 45.100 -0.084 0.000 0.775 54 G HN 0.581 nan 8.290 nan 0.000 0.501 55 S N -0.799 114.834 115.700 -0.110 0.000 2.841 55 S HA 0.833 5.303 4.470 0.000 0.000 0.318 55 S C -0.654 173.907 174.600 -0.065 0.000 1.127 55 S CA 0.597 58.728 58.200 -0.114 0.000 0.883 55 S CB 1.740 64.904 63.200 -0.059 0.000 1.271 55 S HN 1.060 nan 8.310 nan 0.000 0.567 56 D N -1.029 119.370 120.400 -0.001 0.000 2.713 56 D HA 0.238 4.878 4.640 0.000 0.000 0.306 56 D C 0.132 176.451 176.300 0.031 0.000 1.299 56 D CA -0.651 53.362 54.000 0.022 0.000 0.823 56 D CB 0.218 41.022 40.800 0.005 0.000 1.353 56 D HN 0.478 nan 8.370 nan 0.000 0.447 57 K N -0.500 119.850 120.400 -0.082 0.000 2.209 57 K HA -0.010 4.310 4.320 0.000 0.000 0.204 57 K C 1.414 177.849 176.600 -0.275 0.000 1.048 57 K CA 1.251 57.387 56.287 -0.252 0.000 0.940 57 K CB -0.354 31.664 32.500 -0.803 0.000 0.729 57 K HN 0.353 nan 8.250 nan 0.000 0.451 58 A N 1.193 123.884 122.820 -0.214 0.000 2.239 58 A HA -0.036 4.284 4.320 0.000 0.000 0.209 58 A C 0.187 177.524 177.584 -0.411 0.000 1.171 58 A CA 0.552 52.420 52.037 -0.281 0.000 0.768 58 A CB -0.511 18.338 19.000 -0.253 0.000 0.790 58 A HN 0.515 nan 8.150 nan 0.000 0.478 59 H N -1.892 117.115 119.070 -0.105 0.000 2.649 59 H HA 0.319 4.875 4.556 0.000 0.000 0.258 59 H C -0.561 174.736 175.328 -0.051 0.000 1.165 59 H CA -0.411 55.595 56.048 -0.070 0.000 1.006 59 H CB 0.528 30.254 29.762 -0.060 0.000 1.743 59 H HN 0.125 nan 8.280 nan 0.000 0.609 60 V N 2.083 122.008 119.914 0.018 0.000 2.508 60 V HA -0.002 4.118 4.120 0.000 0.000 0.281 60 V C 1.267 177.373 176.094 0.021 0.000 1.041 60 V CA 0.218 62.543 62.300 0.041 0.000 1.016 60 V CB 1.131 33.013 31.823 0.098 0.000 0.984 60 V HN 0.528 nan 8.190 nan 0.000 0.478 61 L N 2.656 123.884 121.223 0.009 0.000 2.145 61 L HA 0.259 4.599 4.340 0.000 0.000 0.201 61 L C 0.629 177.516 176.870 0.029 0.000 1.075 61 L CA 0.957 55.797 54.840 -0.000 0.000 0.773 61 L CB 0.166 42.202 42.059 -0.037 0.000 0.936 61 L HN 0.738 nan 8.230 nan 0.000 0.451 62 D N -1.211 119.213 120.400 0.041 0.000 2.837 62 D HA 0.591 5.231 4.640 0.000 0.000 0.220 62 D C -1.408 174.945 176.300 0.088 0.000 1.236 62 D CA -0.279 53.755 54.000 0.057 0.000 0.838 62 D CB 2.156 42.971 40.800 0.025 0.000 1.647 62 D HN 0.072 nan 8.370 nan 0.000 0.486 63 A N 2.137 125.011 122.820 0.090 0.000 2.381 63 A HA 0.639 4.959 4.320 0.000 0.000 0.299 63 A C -1.438 176.091 177.584 -0.091 0.000 1.049 63 A CA -0.621 51.455 52.037 0.065 0.000 0.715 63 A CB 1.548 20.689 19.000 0.236 0.000 1.222 63 A HN 0.393 nan 8.150 nan 0.000 0.428 64 V N 3.484 123.311 119.914 -0.145 0.000 2.417 64 V HA 0.467 4.587 4.120 0.000 0.000 0.291 64 V C -0.362 175.462 176.094 -0.449 0.000 1.024 64 V CA -0.207 61.894 62.300 -0.332 0.000 0.861 64 V CB 1.300 32.899 31.823 -0.373 0.000 0.985 64 V HN 0.728 nan 8.190 nan 0.000 0.436 65 I N 5.140 125.408 120.570 -0.504 0.000 2.362 65 I HA 0.431 4.601 4.170 0.000 0.000 0.289 65 I C -1.160 174.720 176.117 -0.395 0.000 0.994 65 I CA -0.512 60.556 61.300 -0.387 0.000 1.158 65 I CB 1.330 39.113 38.000 -0.361 0.000 1.315 65 I HN 0.490 nan 8.210 nan 0.000 0.451 66 Y N 6.594 126.863 120.300 -0.052 0.000 2.335 66 Y HA 0.570 5.120 4.550 0.000 0.000 0.339 66 Y C -0.167 175.727 175.900 -0.009 0.000 0.987 66 Y CA -0.583 57.504 58.100 -0.022 0.000 1.140 66 Y CB 1.141 39.596 38.460 -0.009 0.000 1.173 66 Y HN 0.326 nan 8.280 nan 0.000 0.486 67 L N 3.611 124.914 121.223 0.133 0.000 2.334 67 L HA 0.515 4.855 4.340 0.000 0.000 0.276 67 L C 1.507 178.438 176.870 0.101 0.000 1.014 67 L CA -0.849 54.051 54.840 0.100 0.000 0.815 67 L CB 1.987 44.093 42.059 0.078 0.000 1.268 67 L HN 0.659 nan 8.230 nan 0.000 0.428 68 R N 0.614 121.170 120.500 0.094 0.000 2.120 68 R HA -0.081 4.259 4.340 0.000 0.000 0.234 68 R C 0.180 176.512 176.300 0.054 0.000 1.123 68 R CA 1.330 57.475 56.100 0.076 0.000 0.975 68 R CB 0.284 30.631 30.300 0.080 0.000 0.866 68 R HN 0.749 nan 8.270 nan 0.000 0.446 72 D N 0.170 120.621 120.400 0.085 0.000 2.342 72 D HA 0.187 4.827 4.640 0.000 0.000 0.221 72 D C 1.324 177.688 176.300 0.107 0.000 1.101 72 D CA -0.484 53.563 54.000 0.080 0.000 0.837 72 D CB 0.407 41.244 40.800 0.061 0.000 0.938 72 D HN 0.293 nan 8.370 nan 0.000 0.508 73 Y N 2.458 122.752 120.300 -0.011 0.000 2.070 73 Y HA -0.283 4.267 4.550 0.000 0.000 0.280 73 Y C 2.328 178.221 175.900 -0.012 0.000 1.148 73 Y CA 1.986 60.072 58.100 -0.024 0.000 1.125 73 Y CB -0.423 38.021 38.460 -0.027 0.000 0.975 73 Y HN 0.024 nan 8.280 nan 0.000 0.492 74 A N 0.025 122.857 122.820 0.021 0.000 1.933 74 A HA -0.163 4.157 4.320 0.000 0.000 0.218 74 A C 1.558 179.109 177.584 -0.055 0.000 1.175 74 A CA 1.148 53.149 52.037 -0.061 0.000 0.628 74 A CB -0.870 18.142 19.000 0.020 0.000 0.814 74 A HN 0.618 nan 8.150 nan 0.000 0.444 78 G N 1.337 110.144 108.800 0.012 0.000 2.442 78 G HA2 -0.147 3.813 3.960 0.000 0.000 0.219 78 G HA3 -0.147 3.813 3.960 0.000 0.000 0.219 78 G C 1.386 176.327 174.900 0.068 0.000 1.141 78 G CA 1.705 46.826 45.100 0.035 0.000 0.763 78 G HN 0.186 nan 8.290 nan 0.000 0.554 79 V N -0.069 119.894 119.914 0.081 0.000 2.346 79 V HA -0.051 4.069 4.120 0.000 0.000 0.244 79 V C 2.278 178.470 176.094 0.163 0.000 1.037 79 V CA 1.346 63.701 62.300 0.091 0.000 1.029 79 V CB -0.640 31.212 31.823 0.049 0.000 0.663 79 V HN 0.644 nan 8.190 nan 0.000 0.454 80 W N 1.779 123.079 121.300 0.000 0.000 2.317 80 W HA -0.244 4.416 4.660 0.000 0.000 0.318 80 W C 2.006 178.610 176.519 0.142 0.000 1.227 80 W CA 2.369 59.754 57.345 0.067 0.000 1.269 80 W CB -0.425 29.031 29.460 -0.007 0.000 1.155 80 W HN 0.350 nan 8.180 nan 0.000 0.484 81 D N 0.504 121.037 120.400 0.221 0.000 2.149 81 D HA -0.156 4.484 4.640 0.000 0.000 0.198 81 D C 2.301 178.599 176.300 -0.003 0.000 0.990 81 D CA 2.161 56.213 54.000 0.087 0.000 0.839 81 D CB -0.804 40.060 40.800 0.107 0.000 0.948 81 D HN 0.210 nan 8.370 nan 0.000 0.460 82 A N -0.598 122.243 122.820 0.035 0.000 2.016 82 A HA -0.074 4.246 4.320 0.000 0.000 0.217 82 A C 2.043 179.636 177.584 0.016 0.000 1.162 82 A CA 0.857 52.906 52.037 0.020 0.000 0.662 82 A CB -0.819 18.207 19.000 0.043 0.000 0.812 82 A HN 0.413 nan 8.150 nan 0.000 0.450 83 W N 1.333 122.517 121.300 -0.193 0.000 2.525 83 W HA 0.131 4.791 4.660 0.000 0.000 0.288 83 W C 0.802 177.125 176.519 -0.326 0.000 1.200 83 W CA 1.196 58.403 57.345 -0.231 0.000 1.349 83 W CB -0.303 29.024 29.460 -0.221 0.000 1.102 83 W HN 0.150 nan 8.180 nan 0.000 0.558 84 V N 1.853 121.507 119.914 -0.435 0.000 3.032 84 V HA 0.365 4.485 4.120 0.000 0.000 0.307 84 V C 0.357 176.124 176.094 -0.545 0.000 1.097 84 V CA -0.670 61.206 62.300 -0.707 0.000 1.191 84 V CB -0.344 31.105 31.823 -0.625 0.000 0.964 84 V HN 0.322 nan 8.190 nan 0.000 0.494 85 A N 4.092 126.588 122.820 -0.540 0.000 2.396 85 A HA 0.685 5.006 4.320 0.000 0.000 0.279 85 A C 0.803 178.235 177.584 -0.253 0.000 1.165 85 A CA 0.071 51.885 52.037 -0.372 0.000 0.824 85 A CB -0.541 18.246 19.000 -0.356 0.000 1.100 85 A HN 2.140 nan 8.150 nan 0.000 0.516 86 A N 2.336 125.039 122.820 -0.196 0.000 2.511 86 A HA 0.479 4.799 4.320 0.000 0.000 0.242 86 A C 1.665 179.178 177.584 -0.118 0.000 1.069 86 A CA 0.719 52.675 52.037 -0.135 0.000 0.763 86 A CB -0.471 18.465 19.000 -0.106 0.000 1.001 86 A HN 2.675 nan 8.150 nan 0.000 0.498 87 G N 1.922 110.668 108.800 -0.091 0.000 2.205 87 G HA2 -0.279 3.681 3.960 0.000 0.000 0.261 87 G HA3 -0.279 3.681 3.960 0.000 0.000 0.261 87 G C 0.571 175.416 174.900 -0.092 0.000 0.980 87 G CA 0.731 45.784 45.100 -0.079 0.000 0.632 87 G HN 0.946 nan 8.290 nan 0.000 0.533 88 R N 0.965 121.392 120.500 -0.122 0.000 2.734 88 R HA 0.285 4.625 4.340 0.000 0.000 0.395 88 R C 0.397 176.616 176.300 -0.135 0.000 1.096 88 R CA 0.385 56.398 56.100 -0.144 0.000 1.071 88 R CB 0.529 30.705 30.300 -0.206 0.000 1.348 88 R HN 0.462 nan 8.270 nan 0.000 0.600 89 T N -0.385 114.120 114.554 -0.083 0.000 2.897 89 T HA 0.396 4.746 4.350 0.000 0.000 0.294 89 T C -1.519 173.202 174.700 0.034 0.000 1.004 89 T CA -1.306 60.773 62.100 -0.035 0.000 1.106 89 T CB 1.344 70.221 68.868 0.016 0.000 0.949 89 T HN 0.002 nan 8.240 nan 0.000 0.520 90 P HA 0.437 nan 4.420 nan 0.000 0.278 90 P C -0.368 177.016 177.300 0.140 0.000 1.258 90 P CA -0.730 62.445 63.100 0.126 0.000 0.811 90 P CB 0.452 32.270 31.700 0.197 0.000 1.063 91 A N 1.826 124.698 122.820 0.087 0.000 2.540 91 A HA 0.199 4.519 4.320 0.000 0.000 0.239 91 A C 0.494 178.122 177.584 0.074 0.000 1.061 91 A CA 0.391 52.468 52.037 0.065 0.000 0.758 91 A CB -0.463 18.560 19.000 0.038 0.000 0.991 91 A HN 0.617 nan 8.150 nan 0.000 0.502 92 R N 0.983 121.505 120.500 0.037 0.000 2.651 92 R HA 0.644 4.984 4.340 0.000 0.000 0.278 92 R C -1.186 175.069 176.300 -0.076 0.000 1.010 92 R CA -0.168 55.913 56.100 -0.032 0.000 0.896 92 R CB 2.061 32.332 30.300 -0.049 0.000 1.211 92 R HN 1.068 nan 8.270 nan 0.000 0.456 93 A N 2.023 124.759 122.820 -0.139 0.000 2.449 93 A HA 0.613 4.933 4.320 0.000 0.000 0.302 93 A C -1.620 175.841 177.584 -0.206 0.000 1.048 93 A CA -0.611 51.343 52.037 -0.138 0.000 0.708 93 A CB 1.728 20.658 19.000 -0.116 0.000 1.274 93 A HN 0.749 nan 8.150 nan 0.000 0.410 94 C N 2.885 122.096 119.300 -0.148 0.000 2.397 94 C HA 0.805 5.265 4.460 0.000 0.000 0.325 94 C C -0.541 174.379 174.990 -0.118 0.000 1.201 94 C CA 0.048 58.982 59.018 -0.139 0.000 1.377 94 C CB -0.160 27.589 27.740 0.014 0.000 2.038 94 C HN 1.546 nan 8.230 nan 0.000 0.457 95 V N 2.903 122.746 119.914 -0.119 0.000 3.040 95 V HA 0.659 4.779 4.120 0.000 0.000 0.312 95 V C -0.644 175.470 176.094 0.033 0.000 1.115 95 V CA -0.607 61.668 62.300 -0.042 0.000 0.998 95 V CB 1.845 33.667 31.823 -0.001 0.000 1.042 95 V HN 0.878 nan 8.190 nan 0.000 0.433 96 E N 1.305 121.526 120.200 0.035 0.000 2.167 96 E HA 0.698 5.048 4.350 0.000 0.000 0.284 96 E C -0.469 176.184 176.600 0.089 0.000 1.016 96 E CA -0.241 56.192 56.400 0.055 0.000 0.817 96 E CB 1.328 31.037 29.700 0.016 0.000 1.080 96 E HN 1.259 nan 8.360 nan 0.000 0.397 97 A N 5.066 127.954 122.820 0.114 0.000 2.488 97 A HA 0.408 4.728 4.320 0.000 0.000 0.295 97 A C -0.810 176.804 177.584 0.049 0.000 1.045 97 A CA -0.786 51.295 52.037 0.073 0.000 0.703 97 A CB 1.157 20.199 19.000 0.069 0.000 1.271 97 A HN 0.673 nan 8.150 nan 0.000 0.400 98 R N 1.245 121.756 120.500 0.018 0.000 2.543 98 R HA 0.487 4.828 4.340 0.000 0.000 0.277 98 R C -0.483 175.825 176.300 0.013 0.000 1.074 98 R CA -0.023 56.088 56.100 0.019 0.000 1.076 98 R CB 0.422 30.722 30.300 0.000 0.000 0.993 98 R HN 0.649 nan 8.270 nan 0.000 0.459 99 L N 0.801 122.059 121.223 0.059 0.000 2.397 99 L HA 0.379 4.719 4.340 0.000 0.000 0.266 99 L C 1.497 178.392 176.870 0.042 0.000 1.040 99 L CA -0.560 54.353 54.840 0.122 0.000 0.800 99 L CB 0.793 43.050 42.059 0.329 0.000 1.324 99 L HN 0.679 nan 8.230 nan 0.000 0.469 100 A N -0.110 122.760 122.820 0.082 0.000 2.070 100 A HA -0.003 4.317 4.320 0.000 0.000 0.220 100 A C 0.937 178.240 177.584 -0.468 0.000 1.159 100 A CA 1.145 53.100 52.037 -0.137 0.000 0.656 100 A CB -0.303 18.699 19.000 0.002 0.000 0.800 100 A HN 0.623 nan 8.150 nan 0.000 0.453 101 R N -1.113 118.879 120.500 -0.846 0.000 2.621 101 R HA 0.299 4.639 4.340 0.000 0.000 0.292 101 R C -2.216 173.806 176.300 -0.464 0.000 0.969 101 R CA -1.994 53.600 56.100 -0.842 0.000 0.887 101 R CB 1.397 30.834 30.300 -1.439 0.000 1.180 101 R HN 0.018 nan 8.270 nan 0.000 0.450 102 P HA -0.221 nan 4.420 nan 0.000 0.217 102 P C 0.640 177.896 177.300 -0.073 0.000 1.148 102 P CA 1.467 64.490 63.100 -0.129 0.000 0.828 102 P CB 0.324 31.962 31.700 -0.103 0.000 0.783 103 E N -1.781 118.354 120.200 -0.108 0.000 2.427 103 E HA -0.104 4.246 4.350 0.000 0.000 0.196 103 E C 0.204 176.909 176.600 0.175 0.000 1.028 103 E CA 0.218 56.625 56.400 0.013 0.000 0.864 103 E CB -0.649 29.059 29.700 0.012 0.000 0.813 103 E HN 0.267 nan 8.360 nan 0.000 0.514 104 W N 1.919 123.222 121.300 0.005 0.000 2.356 104 W HA 0.276 4.936 4.660 0.000 0.000 0.311 104 W C 1.237 177.762 176.519 0.009 0.000 1.328 104 W CA -0.868 56.480 57.345 0.006 0.000 1.251 104 W CB 0.267 29.728 29.460 0.002 0.000 1.280 104 W HN 0.031 nan 8.180 nan 0.000 0.524 105 R N 1.459 122.090 120.500 0.219 0.000 2.365 105 R HA 0.270 4.610 4.340 0.000 0.000 0.223 105 R C -0.247 176.114 176.300 0.102 0.000 0.899 105 R CA 0.045 56.224 56.100 0.131 0.000 1.059 105 R CB 1.011 31.366 30.300 0.092 0.000 1.086 105 R HN 0.181 nan 8.270 nan 0.000 0.522 106 V N 0.383 120.349 119.914 0.086 0.000 3.048 106 V HA 0.351 4.471 4.120 0.000 0.000 0.303 106 V C -1.961 174.134 176.094 0.002 0.000 1.214 106 V CA -0.690 61.635 62.300 0.042 0.000 0.984 106 V CB 2.374 34.196 31.823 -0.000 0.000 1.054 106 V HN 0.123 nan 8.190 nan 0.000 0.430 107 E N 4.798 125.022 120.200 0.040 0.000 2.290 107 E HA 0.633 4.983 4.350 0.000 0.000 0.274 107 E C -1.882 174.758 176.600 0.066 0.000 0.889 107 E CA -0.627 55.785 56.400 0.020 0.000 0.760 107 E CB 2.065 31.805 29.700 0.066 0.000 1.206 107 E HN 0.697 nan 8.360 nan 0.000 0.419 108 I N 3.573 124.145 120.570 0.004 0.000 2.466 108 I HA 0.354 4.524 4.170 0.000 0.000 0.289 108 I C -0.694 175.441 176.117 0.030 0.000 1.026 108 I CA -0.944 60.352 61.300 -0.007 0.000 1.078 108 I CB 1.920 39.897 38.000 -0.037 0.000 1.249 108 I HN 0.299 nan 8.210 nan 0.000 0.429 109 K N 7.065 127.496 120.400 0.051 0.000 2.307 109 K HA 0.578 4.898 4.320 0.000 0.000 0.263 109 K C -1.287 175.356 176.600 0.073 0.000 0.973 109 K CA -0.309 56.028 56.287 0.083 0.000 0.846 109 K CB 0.822 33.417 32.500 0.157 0.000 1.100 109 K HN 0.404 nan 8.250 nan 0.000 0.438 110 I N 3.611 124.230 120.570 0.082 0.000 2.441 110 I HA 0.343 4.513 4.170 0.000 0.000 0.295 110 I C -0.360 175.771 176.117 0.022 0.000 0.994 110 I CA -0.605 60.743 61.300 0.081 0.000 1.144 110 I CB 1.913 39.980 38.000 0.111 0.000 1.314 110 I HN 0.656 nan 8.210 nan 0.000 0.445 111 T N 4.950 119.478 114.554 -0.042 0.000 2.807 111 T HA 0.833 5.183 4.350 0.000 0.000 0.279 111 T C -0.111 174.492 174.700 -0.160 0.000 0.993 111 T CA -0.535 61.420 62.100 -0.241 0.000 0.970 111 T CB 2.172 70.859 68.868 -0.303 0.000 0.950 111 T HN 0.781 nan 8.240 nan 0.000 0.441 112 A N 2.209 124.905 122.820 -0.206 0.000 2.552 112 A HA 0.915 5.235 4.320 0.000 0.000 0.288 112 A C -1.311 176.214 177.584 -0.099 0.000 1.193 112 A CA -0.696 51.288 52.037 -0.088 0.000 0.713 112 A CB 1.333 20.323 19.000 -0.017 0.000 1.305 112 A HN 0.629 nan 8.150 nan 0.000 0.424 113 V N 0.966 120.866 119.914 -0.022 0.000 2.628 113 V HA 0.401 4.521 4.120 0.000 0.000 0.306 113 V C 0.102 176.181 176.094 -0.025 0.000 1.045 113 V CA -0.748 61.543 62.300 -0.014 0.000 0.905 113 V CB 1.847 33.683 31.823 0.022 0.000 0.997 113 V HN 0.885 nan 8.190 nan 0.000 0.436 114 K N 3.555 123.936 120.400 -0.032 0.000 2.368 114 K HA 0.312 4.632 4.320 0.000 0.000 0.282 114 K C 0.102 176.644 176.600 -0.097 0.000 1.035 114 K CA -0.395 55.859 56.287 -0.055 0.000 0.973 114 K CB 0.431 32.928 32.500 -0.004 0.000 0.957 114 K HN 0.519 nan 8.250 nan 0.000 0.474 115 R N 2.700 123.080 120.500 -0.200 0.000 2.570 115 R HA 0.004 4.344 4.340 0.000 0.000 0.277 115 R C -0.353 175.883 176.300 -0.105 0.000 1.039 115 R CA 0.211 56.160 56.100 -0.251 0.000 1.065 115 R CB 0.341 30.426 30.300 -0.358 0.000 0.964 115 R HN 0.591 nan 8.270 nan 0.000 0.428 116 D N 1.322 121.684 120.400 -0.063 0.000 2.345 116 D HA 0.182 4.822 4.640 0.000 0.000 0.247 116 D C 0.125 176.409 176.300 -0.027 0.000 1.108 116 D CA 0.131 54.118 54.000 -0.022 0.000 0.894 116 D CB 1.283 42.083 40.800 -0.000 0.000 1.203 116 D HN 0.553 nan 8.370 nan 0.000 0.430 117 A N 0.000 122.812 122.820 -0.013 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 117 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486