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 2apt_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE AGNTEKGDIP DGXYEASRPS HEQFSLILVS ATPSQSSVYF cASGVGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.102 52.037 0.109 0.000 0.836 2 A CB 0.000 19.134 19.000 0.224 0.000 0.831 3 A N -0.760 121.979 122.820 -0.136 0.000 2.067 3 A HA 0.452 4.775 4.320 0.005 0.000 0.217 3 A C 0.552 177.921 177.584 -0.359 0.000 1.156 3 A CA 1.747 53.536 52.037 -0.412 0.000 0.683 3 A CB -0.293 18.180 19.000 -0.879 0.000 0.808 3 A HN 1.440 nan 8.150 nan 0.000 0.455 4 V N 1.211 121.012 119.914 -0.188 0.000 2.407 4 V HA 0.477 4.600 4.120 0.005 0.000 0.291 4 V C -0.127 176.009 176.094 0.070 0.000 1.018 4 V CA -0.062 62.220 62.300 -0.029 0.000 0.842 4 V CB 1.313 33.185 31.823 0.082 0.000 0.996 4 V HN 0.434 nan 8.190 nan 0.000 0.426 5 T N 2.310 116.891 114.554 0.045 0.000 2.841 5 T HA 0.739 5.092 4.350 0.005 0.000 0.283 5 T C -0.769 173.982 174.700 0.084 0.000 1.000 5 T CA -0.787 61.357 62.100 0.074 0.000 0.977 5 T CB 1.895 70.796 68.868 0.056 0.000 0.979 5 T HN 0.606 nan 8.240 nan 0.000 0.446 6 Q N 1.673 121.539 119.800 0.111 0.000 2.342 6 Q HA 0.720 5.063 4.340 0.005 0.000 0.267 6 Q C -0.991 175.086 176.000 0.127 0.000 1.038 6 Q CA -1.091 54.803 55.803 0.151 0.000 0.832 6 Q CB 2.365 31.226 28.738 0.205 0.000 1.323 6 Q HN 0.725 nan 8.270 nan 0.000 0.448 7 S N 1.937 117.716 115.700 0.131 0.000 2.541 7 S HA 0.605 5.078 4.470 0.005 0.000 0.280 7 S C -2.531 172.110 174.600 0.069 0.000 1.112 7 S CA -1.178 57.072 58.200 0.084 0.000 0.925 7 S CB 1.668 64.906 63.200 0.064 0.000 1.067 7 S HN 0.438 nan 8.310 nan 0.000 0.479 8 P HA 0.360 nan 4.420 nan 0.000 0.276 8 P C 0.498 177.825 177.300 0.046 0.000 1.261 8 P CA -0.582 62.539 63.100 0.034 0.000 0.800 8 P CB 0.725 32.433 31.700 0.013 0.000 1.066 9 R N -0.073 120.451 120.500 0.041 0.000 2.119 9 R HA 0.144 4.487 4.340 0.005 0.000 0.222 9 R C 0.417 176.735 176.300 0.030 0.000 1.088 9 R CA 1.083 57.207 56.100 0.040 0.000 0.984 9 R CB -0.210 30.113 30.300 0.038 0.000 0.884 9 R HN 0.592 nan 8.270 nan 0.000 0.447 10 N N 0.252 118.967 118.700 0.025 0.000 2.284 10 N HA 0.197 4.940 4.740 0.005 0.000 0.289 10 N C -1.394 174.124 175.510 0.014 0.000 1.179 10 N CA -0.588 52.475 53.050 0.022 0.000 0.774 10 N CB 2.692 41.190 38.487 0.020 0.000 1.548 10 N HN -0.236 nan 8.380 nan 0.000 0.473 11 K N 0.840 121.248 120.400 0.013 0.000 2.550 11 K HA 0.365 4.688 4.320 0.005 0.000 0.252 11 K C -1.908 174.696 176.600 0.005 0.000 0.943 11 K CA -0.671 55.615 56.287 -0.000 0.000 0.806 11 K CB 1.620 34.106 32.500 -0.022 0.000 1.289 11 K HN 0.268 nan 8.250 nan 0.000 0.435 12 V N 3.111 123.025 119.914 0.000 0.000 2.448 12 V HA 0.972 5.095 4.120 0.005 0.000 0.295 12 V C -1.098 174.991 176.094 -0.008 0.000 1.025 12 V CA 0.054 62.355 62.300 0.002 0.000 0.859 12 V CB 0.989 32.816 31.823 0.006 0.000 0.988 12 V HN 0.930 nan 8.190 nan 0.000 0.431 13 A N 5.406 128.220 122.820 -0.009 0.000 2.430 13 A HA 0.939 5.262 4.320 0.005 0.000 0.300 13 A C -0.908 176.667 177.584 -0.015 0.000 1.124 13 A CA -0.700 51.325 52.037 -0.019 0.000 0.766 13 A CB 2.155 21.136 19.000 -0.032 0.000 1.328 13 A HN 1.180 nan 8.150 nan 0.000 0.424 14 V N 0.511 120.413 119.914 -0.019 0.000 2.630 14 V HA 0.395 4.517 4.120 0.005 0.000 0.305 14 V C 0.584 176.665 176.094 -0.022 0.000 1.046 14 V CA -0.531 61.759 62.300 -0.017 0.000 0.934 14 V CB 1.695 33.509 31.823 -0.016 0.000 1.003 14 V HN 0.967 nan 8.190 nan 0.000 0.451 15 T N 3.465 118.007 114.554 -0.019 0.000 2.867 15 T HA 0.299 4.652 4.350 0.005 0.000 0.290 15 T C 1.230 175.912 174.700 -0.030 0.000 1.025 15 T CA 1.529 63.615 62.100 -0.024 0.000 1.146 15 T CB 0.006 68.863 68.868 -0.019 0.000 1.024 15 T HN 1.515 nan 8.240 nan 0.000 0.519 16 G N 2.795 111.572 108.800 -0.039 0.000 2.234 16 G HA2 -0.227 3.736 3.960 0.005 0.000 0.235 16 G HA3 -0.227 3.736 3.960 0.005 0.000 0.235 16 G C 0.024 174.897 174.900 -0.045 0.000 0.997 16 G CA 0.176 45.251 45.100 -0.041 0.000 0.623 16 G HN 0.815 nan 8.290 nan 0.000 0.514 17 E N 1.088 121.261 120.200 -0.045 0.000 2.360 17 E HA 0.386 4.739 4.350 0.005 0.000 0.269 17 E C 0.341 176.903 176.600 -0.064 0.000 1.022 17 E CA -0.451 55.920 56.400 -0.048 0.000 0.887 17 E CB 0.349 30.024 29.700 -0.043 0.000 0.990 17 E HN 0.298 nan 8.360 nan 0.000 0.426 18 K N 3.598 123.960 120.400 -0.063 0.000 2.312 18 K HA 0.214 4.537 4.320 0.005 0.000 0.287 18 K C -1.314 175.235 176.600 -0.084 0.000 1.062 18 K CA -0.462 55.779 56.287 -0.077 0.000 0.934 18 K CB 0.783 33.243 32.500 -0.067 0.000 1.027 18 K HN 0.251 nan 8.250 nan 0.000 0.478 19 V N 3.512 123.361 119.914 -0.110 0.000 2.555 19 V HA 0.316 4.439 4.120 0.005 0.000 0.302 19 V C -0.461 175.536 176.094 -0.161 0.000 1.038 19 V CA -0.767 61.457 62.300 -0.126 0.000 0.887 19 V CB 2.084 33.822 31.823 -0.143 0.000 0.991 19 V HN 0.820 nan 8.190 nan 0.000 0.434 20 T N 6.116 120.579 114.554 -0.152 0.000 2.809 20 T HA 0.634 4.987 4.350 0.005 0.000 0.284 20 T C -0.501 174.086 174.700 -0.189 0.000 0.992 20 T CA -0.303 61.693 62.100 -0.173 0.000 0.957 20 T CB 0.817 69.617 68.868 -0.114 0.000 0.942 20 T HN 0.341 nan 8.240 nan 0.000 0.439 21 L N 2.611 123.653 121.223 -0.300 0.000 2.325 21 L HA 0.769 5.112 4.340 0.005 0.000 0.278 21 L C 0.403 177.219 176.870 -0.090 0.000 1.023 21 L CA -0.814 53.869 54.840 -0.260 0.000 0.811 21 L CB 1.819 43.546 42.059 -0.553 0.000 1.249 21 L HN 0.613 nan 8.230 nan 0.000 0.431 22 S N 1.600 117.376 115.700 0.127 0.000 2.542 22 S HA 0.644 5.117 4.470 0.005 0.000 0.293 22 S C -1.168 173.644 174.600 0.353 0.000 1.089 22 S CA -0.579 57.753 58.200 0.220 0.000 0.961 22 S CB 1.949 65.212 63.200 0.104 0.000 1.062 22 S HN 0.758 nan 8.310 nan 0.000 0.483 23 c N 3.362 122.153 118.600 0.319 0.000 2.551 23 c HA 0.761 5.334 4.570 0.005 0.000 0.332 23 c C -1.057 173.096 174.090 0.106 0.000 1.139 23 c CA -0.136 56.294 56.329 0.169 0.000 1.328 23 c CB 0.663 43.159 42.510 -0.024 0.000 1.903 23 c HN 1.064 nan 8.230 nan 0.000 0.459 24 Q N 3.335 123.170 119.800 0.058 0.000 2.353 24 Q HA 0.679 5.022 4.340 0.005 0.000 0.268 24 Q C -0.934 175.059 176.000 -0.012 0.000 1.045 24 Q CA -0.154 55.669 55.803 0.033 0.000 0.811 24 Q CB 1.732 30.493 28.738 0.038 0.000 1.305 24 Q HN 0.848 nan 8.270 nan 0.000 0.447 25 Q N 0.218 119.994 119.800 -0.040 0.000 2.387 25 Q HA 0.621 4.964 4.340 0.005 0.000 0.273 25 Q C -0.507 175.432 176.000 -0.102 0.000 1.089 25 Q CA -0.652 55.091 55.803 -0.100 0.000 0.824 25 Q CB 1.844 30.503 28.738 -0.133 0.000 1.367 25 Q HN 0.605 nan 8.270 nan 0.000 0.443 26 T N -2.080 112.378 114.554 -0.160 0.000 3.182 26 T HA 0.271 4.624 4.350 0.005 0.000 0.277 26 T C 0.027 174.610 174.700 -0.194 0.000 1.013 26 T CA -0.373 61.647 62.100 -0.134 0.000 0.900 26 T CB -0.180 68.620 68.868 -0.114 0.000 1.098 26 T HN 0.570 nan 8.240 nan 0.000 0.543 27 N N 2.115 120.630 118.700 -0.309 0.000 2.373 27 N HA 0.078 4.821 4.740 0.005 0.000 0.181 27 N C 0.365 175.672 175.510 -0.340 0.000 1.082 27 N CA 0.137 52.902 53.050 -0.476 0.000 0.885 27 N CB -0.180 37.687 38.487 -1.033 0.000 0.977 27 N HN 0.420 nan 8.380 nan 0.000 0.462 28 N N 0.360 118.994 118.700 -0.110 0.000 2.747 28 N HA -0.192 4.551 4.740 0.005 0.000 0.249 28 N C -1.022 174.652 175.510 0.273 0.000 1.107 28 N CA 0.604 53.748 53.050 0.156 0.000 0.707 28 N CB -1.863 36.642 38.487 0.029 0.000 1.054 28 N HN 0.538 nan 8.380 nan 0.000 0.555 29 H N -0.883 118.241 119.070 0.091 0.000 2.525 29 H HA 0.212 4.772 4.556 0.006 0.000 0.339 29 H C 1.114 176.396 175.328 -0.077 0.000 1.109 29 H CA -0.655 55.406 56.048 0.021 0.000 1.352 29 H CB 0.909 30.654 29.762 -0.027 0.000 1.461 29 H HN 0.208 nan 8.280 nan 0.000 0.533 30 N N 0.870 119.644 118.700 0.124 0.000 2.250 30 N HA -0.087 4.656 4.740 0.005 0.000 0.181 30 N C -0.353 175.074 175.510 -0.137 0.000 1.017 30 N CA 0.610 53.669 53.050 0.015 0.000 0.866 30 N CB 0.262 38.809 38.487 0.100 0.000 0.985 30 N HN 0.539 nan 8.380 nan 0.000 0.429 31 N N 0.197 118.826 118.700 -0.118 0.000 2.498 31 N HA 0.407 5.150 4.740 0.005 0.000 0.287 31 N C -0.926 174.297 175.510 -0.479 0.000 1.097 31 N CA -0.069 52.796 53.050 -0.308 0.000 0.973 31 N CB 1.399 39.759 38.487 -0.212 0.000 1.153 31 N HN -0.046 nan 8.380 nan 0.000 0.472 32 M N 1.755 120.873 119.600 -0.803 0.000 2.531 32 M HA 0.430 4.913 4.480 0.005 0.000 0.286 32 M C -1.731 174.109 176.300 -0.766 0.000 1.232 32 M CA -0.639 54.279 55.300 -0.637 0.000 0.877 32 M CB 2.274 34.565 32.600 -0.515 0.000 1.726 32 M HN 0.488 nan 8.290 nan 0.000 0.463 33 Y N -0.763 119.576 120.300 0.064 0.000 2.534 33 Y HA 0.484 5.036 4.550 0.002 0.000 0.345 33 Y C -1.539 174.420 175.900 0.097 0.000 1.031 33 Y CA -0.639 57.542 58.100 0.135 0.000 1.022 33 Y CB 1.746 40.178 38.460 -0.045 0.000 1.292 33 Y HN 0.643 nan 8.280 nan 0.000 0.459 34 W N 2.402 123.867 121.300 0.275 0.000 2.600 34 W HA 0.642 5.304 4.660 0.004 0.000 0.325 34 W C -1.405 175.111 176.519 -0.006 0.000 1.034 34 W CA -0.590 56.842 57.345 0.144 0.000 1.226 34 W CB 1.317 30.757 29.460 -0.034 0.000 1.379 34 W HN 0.405 nan 8.180 nan 0.000 0.466 35 Y N 1.899 122.525 120.300 0.543 0.000 2.570 35 Y HA 0.590 5.142 4.550 0.004 0.000 0.345 35 Y C 0.213 176.300 175.900 0.312 0.000 1.014 35 Y CA -1.468 56.845 58.100 0.355 0.000 1.063 35 Y CB 1.942 40.615 38.460 0.355 0.000 1.272 35 Y HN 0.325 nan 8.280 nan 0.000 0.477 36 R N 0.939 121.602 120.500 0.271 0.000 2.778 36 R HA 0.586 4.929 4.340 0.005 0.000 0.277 36 R C -1.391 174.964 176.300 0.091 0.000 0.977 36 R CA -1.139 54.946 56.100 -0.024 0.000 0.950 36 R CB 1.995 32.074 30.300 -0.369 0.000 1.165 36 R HN 0.662 nan 8.270 nan 0.000 0.474 37 Q N 1.870 121.715 119.800 0.075 0.000 2.322 37 Q HA 0.266 4.609 4.340 0.005 0.000 0.265 37 Q C -1.444 174.581 176.000 0.042 0.000 0.985 37 Q CA -0.610 55.252 55.803 0.099 0.000 0.849 37 Q CB 1.671 30.537 28.738 0.213 0.000 1.274 37 Q HN 0.692 nan 8.270 nan 0.000 0.449 38 D N 2.785 123.223 120.400 0.063 0.000 2.732 38 D HA 0.205 4.848 4.640 0.005 0.000 0.229 38 D C -0.776 175.585 176.300 0.101 0.000 1.152 38 D CA -0.552 53.498 54.000 0.083 0.000 0.854 38 D CB 2.143 43.013 40.800 0.115 0.000 1.590 38 D HN 0.465 nan 8.370 nan 0.000 0.468 39 T N 0.282 114.876 114.554 0.066 0.000 2.934 39 T HA 0.337 4.690 4.350 0.005 0.000 0.306 39 T C 1.375 176.074 174.700 -0.001 0.000 1.042 39 T CA 1.284 63.399 62.100 0.026 0.000 1.145 39 T CB 0.699 69.575 68.868 0.013 0.000 0.982 39 T HN 0.754 nan 8.240 nan 0.000 0.544 40 G N 2.202 110.969 108.800 -0.055 0.000 2.336 40 G HA2 -0.277 3.686 3.960 0.005 0.000 0.233 40 G HA3 -0.277 3.686 3.960 0.005 0.000 0.233 40 G C 0.821 175.599 174.900 -0.204 0.000 1.053 40 G CA 0.343 45.348 45.100 -0.159 0.000 0.625 40 G HN 0.772 nan 8.290 nan 0.000 0.511 41 H N 1.051 120.117 119.070 -0.008 0.000 2.557 41 H HA 0.374 4.933 4.556 0.005 0.000 0.281 41 H C 1.991 177.311 175.328 -0.013 0.000 0.990 41 H CA 1.681 57.727 56.048 -0.002 0.000 1.278 41 H CB 0.622 30.391 29.762 0.012 0.000 1.451 41 H HN 1.465 nan 8.280 nan 0.000 0.516 42 G N 1.414 110.266 108.800 0.087 0.000 2.512 42 G HA2 -0.260 3.703 3.960 0.005 0.000 0.240 42 G HA3 -0.260 3.703 3.960 0.005 0.000 0.240 42 G C -0.924 173.986 174.900 0.016 0.000 1.246 42 G CA -0.410 44.693 45.100 0.005 0.000 0.919 42 G HN 0.127 nan 8.290 nan 0.000 0.577 43 L N 1.589 122.788 121.223 -0.040 0.000 2.264 43 L HA 0.634 4.977 4.340 0.005 0.000 0.289 43 L C 0.982 177.949 176.870 0.162 0.000 1.044 43 L CA -0.166 54.668 54.840 -0.011 0.000 0.807 43 L CB 1.062 42.946 42.059 -0.293 0.000 1.192 43 L HN 0.610 nan 8.230 nan 0.000 0.425 44 R N 2.975 123.622 120.500 0.245 0.000 2.589 44 R HA 0.526 4.869 4.340 0.005 0.000 0.293 44 R C -0.894 175.570 176.300 0.272 0.000 0.963 44 R CA -1.144 55.093 56.100 0.227 0.000 0.905 44 R CB 2.181 32.520 30.300 0.064 0.000 1.144 44 R HN 0.325 nan 8.270 nan 0.000 0.459 45 L N 3.892 125.195 121.223 0.134 0.000 2.319 45 L HA 0.236 4.579 4.340 0.005 0.000 0.280 45 L C 0.361 177.180 176.870 -0.084 0.000 1.099 45 L CA 0.548 55.305 54.840 -0.139 0.000 0.828 45 L CB 0.647 42.615 42.059 -0.150 0.000 1.150 45 L HN 0.720 nan 8.230 nan 0.000 0.442 46 I N 3.521 124.028 120.570 -0.106 0.000 2.499 46 I HA 0.124 4.297 4.170 0.005 0.000 0.243 46 I C 0.344 176.288 176.117 -0.288 0.000 1.085 46 I CA 0.081 61.257 61.300 -0.206 0.000 1.422 46 I CB -0.043 37.759 38.000 -0.329 0.000 1.165 46 I HN 0.527 nan 8.210 nan 0.000 0.440 47 H N -1.230 117.921 119.070 0.136 0.000 3.016 47 H HA 0.435 4.994 4.556 0.004 0.000 0.362 47 H C -1.544 174.032 175.328 0.413 0.000 1.233 47 H CA -0.557 55.621 56.048 0.217 0.000 1.124 47 H CB 2.325 32.190 29.762 0.172 0.000 1.850 47 H HN -0.002 nan 8.280 nan 0.000 0.549 48 Y N -1.202 119.259 120.300 0.267 0.000 2.818 48 Y HA 0.692 5.243 4.550 0.001 0.000 0.322 48 Y C -0.701 175.006 175.900 -0.322 0.000 1.323 48 Y CA -1.244 56.845 58.100 -0.019 0.000 1.090 48 Y CB 1.357 39.691 38.460 -0.211 0.000 1.328 48 Y HN 0.494 nan 8.280 nan 0.000 0.482 49 S N -0.902 114.397 115.700 -0.670 0.000 2.535 49 S HA 0.429 4.902 4.470 0.005 0.000 0.272 49 S C -1.560 172.683 174.600 -0.595 0.000 1.149 49 S CA -0.572 57.179 58.200 -0.749 0.000 0.888 49 S CB 0.560 63.155 63.200 -1.008 0.000 1.110 49 S HN 0.630 nan 8.310 nan 0.000 0.463 50 Y N 2.688 122.844 120.300 -0.240 0.000 2.462 50 Y HA 0.521 5.076 4.550 0.009 0.000 0.261 50 Y C 1.502 177.317 175.900 -0.142 0.000 1.146 50 Y CA 0.537 58.550 58.100 -0.144 0.000 1.283 50 Y CB 0.654 39.076 38.460 -0.063 0.000 1.090 50 Y HN 0.982 nan 8.280 nan 0.000 0.526 51 G N -1.143 107.624 108.800 -0.055 0.000 2.316 51 G HA2 0.444 4.407 3.960 0.005 0.000 0.296 51 G HA3 0.444 4.407 3.960 0.005 0.000 0.296 51 G C -1.414 173.448 174.900 -0.063 0.000 1.399 51 G CA -0.660 44.417 45.100 -0.039 0.000 0.833 51 G HN 0.165 nan 8.290 nan 0.000 0.565 52 A N -0.691 122.123 122.820 -0.011 0.000 2.567 52 A HA 0.556 4.879 4.320 0.005 0.000 0.240 52 A C 1.795 179.377 177.584 -0.003 0.000 1.053 52 A CA 2.100 54.136 52.037 -0.003 0.000 0.755 52 A CB -0.336 18.690 19.000 0.043 0.000 0.978 52 A HN 2.900 nan 8.150 nan 0.000 0.507 53 G N 1.492 110.288 108.800 -0.006 0.000 2.225 53 G HA2 -0.270 3.693 3.960 0.005 0.000 0.254 53 G HA3 -0.270 3.693 3.960 0.005 0.000 0.254 53 G C 0.302 175.194 174.900 -0.013 0.000 0.988 53 G CA 0.345 45.444 45.100 -0.001 0.000 0.625 53 G HN 1.202 nan 8.290 nan 0.000 0.527 54 N N 0.868 119.546 118.700 -0.037 0.000 2.430 54 N HA 0.591 5.334 4.740 0.005 0.000 0.292 54 N C -0.277 175.164 175.510 -0.115 0.000 1.051 54 N CA 0.784 53.803 53.050 -0.051 0.000 0.917 54 N CB 1.650 40.130 38.487 -0.011 0.000 1.164 54 N HN 0.502 nan 8.380 nan 0.000 0.484 55 T N -0.288 114.201 114.554 -0.109 0.000 2.903 55 T HA 0.485 4.838 4.350 0.005 0.000 0.299 55 T C -1.129 173.441 174.700 -0.216 0.000 1.093 55 T CA -0.853 61.157 62.100 -0.150 0.000 1.002 55 T CB 2.312 71.171 68.868 -0.014 0.000 1.127 55 T HN 0.376 nan 8.240 nan 0.000 0.488 56 E N 1.194 121.150 120.200 -0.408 0.000 2.293 56 E HA 0.393 4.746 4.350 0.005 0.000 0.270 56 E C -0.833 175.608 176.600 -0.265 0.000 0.879 56 E CA -0.896 55.206 56.400 -0.497 0.000 0.756 56 E CB 2.626 31.620 29.700 -1.175 0.000 1.208 56 E HN 0.641 nan 8.360 nan 0.000 0.428 57 K N 0.700 121.091 120.400 -0.014 0.000 2.270 57 K HA 0.414 4.737 4.320 0.005 0.000 0.276 57 K C 0.680 177.361 176.600 0.134 0.000 1.023 57 K CA -0.188 56.155 56.287 0.093 0.000 0.955 57 K CB 0.976 33.525 32.500 0.081 0.000 0.975 57 K HN 0.580 nan 8.250 nan 0.000 0.471 58 G N 1.145 109.988 108.800 0.071 0.000 2.882 58 G HA2 -0.027 3.936 3.960 0.005 0.000 0.164 58 G HA3 -0.027 3.936 3.960 0.005 0.000 0.164 58 G C 0.089 175.021 174.900 0.054 0.000 1.429 58 G CA -0.172 45.023 45.100 0.157 0.000 1.059 58 G HN 0.551 nan 8.290 nan 0.000 0.581 59 D N -0.251 120.163 120.400 0.022 0.000 2.240 59 D HA 0.012 4.655 4.640 0.005 0.000 0.206 59 D C 1.366 177.670 176.300 0.006 0.000 0.963 59 D CA 0.731 54.745 54.000 0.023 0.000 0.863 59 D CB 0.265 41.084 40.800 0.032 0.000 0.973 59 D HN 0.376 nan 8.370 nan 0.000 0.501 60 I N -2.208 118.350 120.570 -0.021 0.000 2.956 60 I HA 0.317 4.489 4.170 0.005 0.000 0.311 60 I C -2.230 173.892 176.117 0.007 0.000 1.436 60 I CA -1.473 59.830 61.300 0.005 0.000 0.872 60 I CB 1.728 39.739 38.000 0.019 0.000 2.099 60 I HN -0.327 nan 8.210 nan 0.000 0.624 61 P HA -0.007 nan 4.420 nan 0.000 0.236 61 P C -0.155 177.241 177.300 0.161 0.000 1.177 61 P CA 0.513 63.536 63.100 -0.128 0.000 0.773 61 P CB 0.128 31.715 31.700 -0.188 0.000 0.878 62 D N 1.291 121.769 120.400 0.130 0.000 2.450 62 D HA 0.309 4.952 4.640 0.005 0.000 0.247 62 D C 1.304 177.615 176.300 0.018 0.000 1.162 62 D CA 1.495 55.544 54.000 0.082 0.000 0.879 62 D CB 0.557 41.382 40.800 0.041 0.000 1.163 62 D HN 0.182 nan 8.370 nan 0.000 0.472 66 E N 1.210 121.449 120.200 0.065 0.000 2.299 66 E HA 0.928 5.281 4.350 0.005 0.000 0.265 66 E C -1.121 175.272 176.600 -0.344 0.000 0.911 66 E CA -1.340 54.959 56.400 -0.168 0.000 0.789 66 E CB 2.691 32.322 29.700 -0.115 0.000 1.246 66 E HN 0.617 nan 8.360 nan 0.000 0.427 67 A N 0.884 123.411 122.820 -0.489 0.000 2.469 67 A HA 0.763 5.086 4.320 0.005 0.000 0.299 67 A C -1.067 176.438 177.584 -0.130 0.000 1.098 67 A CA -0.600 51.221 52.037 -0.361 0.000 0.737 67 A CB 1.864 20.638 19.000 -0.378 0.000 1.312 67 A HN 0.482 nan 8.150 nan 0.000 0.414 68 S N 0.090 115.780 115.700 -0.016 0.000 2.540 68 S HA 0.686 5.159 4.470 0.005 0.000 0.275 68 S C -0.951 173.816 174.600 0.280 0.000 1.123 68 S CA -0.689 57.570 58.200 0.099 0.000 0.907 68 S CB 1.783 64.996 63.200 0.020 0.000 1.081 68 S HN 0.986 nan 8.310 nan 0.000 0.476 69 R N 3.348 123.981 120.500 0.222 0.000 2.505 69 R HA 0.498 4.840 4.340 0.005 0.000 0.284 69 R C -1.978 174.372 176.300 0.084 0.000 1.324 69 R CA -2.040 54.172 56.100 0.187 0.000 1.432 69 R CB 0.739 31.031 30.300 -0.013 0.000 1.107 69 R HN 0.547 nan 8.270 nan 0.000 0.587 70 P HA -0.057 nan 4.420 nan 0.000 0.223 70 P C -0.473 176.855 177.300 0.047 0.000 1.151 70 P CA 0.787 63.920 63.100 0.055 0.000 0.787 70 P CB 0.387 32.119 31.700 0.053 0.000 0.788 71 S N -3.114 112.617 115.700 0.053 0.000 2.688 71 S HA 0.208 4.681 4.470 0.005 0.000 0.275 71 S C 0.915 175.552 174.600 0.062 0.000 1.175 71 S CA -0.683 57.554 58.200 0.061 0.000 0.818 71 S CB 0.684 63.922 63.200 0.063 0.000 1.157 71 S HN -0.015 nan 8.310 nan 0.000 0.482 72 H N 0.629 119.693 119.070 -0.010 0.000 2.387 72 H HA -0.021 4.537 4.556 0.004 0.000 0.299 72 H C 1.036 176.350 175.328 -0.023 0.000 1.090 72 H CA 2.438 58.471 56.048 -0.024 0.000 1.332 72 H CB 0.103 29.851 29.762 -0.022 0.000 1.386 72 H HN 0.738 nan 8.280 nan 0.000 0.516 73 E N 0.163 120.404 120.200 0.069 0.000 2.435 73 E HA -0.027 4.326 4.350 0.005 0.000 0.195 73 E C 0.450 177.055 176.600 0.010 0.000 1.029 73 E CA 0.128 56.544 56.400 0.026 0.000 0.865 73 E CB 0.320 30.053 29.700 0.056 0.000 0.833 73 E HN 0.355 nan 8.360 nan 0.000 0.510 74 Q N 0.102 119.926 119.800 0.040 0.000 2.321 74 Q HA 0.422 4.765 4.340 0.005 0.000 0.270 74 Q C -1.761 174.368 176.000 0.216 0.000 1.032 74 Q CA -0.676 55.190 55.803 0.106 0.000 0.784 74 Q CB 0.831 29.625 28.738 0.094 0.000 1.264 74 Q HN -0.013 nan 8.270 nan 0.000 0.448 75 F N 2.454 122.439 119.950 0.060 0.000 2.536 75 F HA 0.653 5.184 4.527 0.006 0.000 0.322 75 F C -1.244 174.783 175.800 0.379 0.000 1.144 75 F CA -0.802 57.282 58.000 0.141 0.000 0.924 75 F CB 2.012 41.036 39.000 0.040 0.000 1.181 75 F HN 0.574 nan 8.300 nan 0.000 0.438 76 S N 5.697 121.487 115.700 0.150 0.000 2.501 76 S HA 0.710 5.183 4.470 0.005 0.000 0.301 76 S C -1.374 172.989 174.600 -0.395 0.000 1.096 76 S CA -0.553 57.633 58.200 -0.023 0.000 1.063 76 S CB 1.822 65.006 63.200 -0.027 0.000 1.042 76 S HN 0.589 nan 8.310 nan 0.000 0.494 77 L N 4.322 125.116 121.223 -0.715 0.000 2.313 77 L HA 0.620 4.963 4.340 0.005 0.000 0.283 77 L C -1.438 175.113 176.870 -0.532 0.000 1.013 77 L CA -0.388 53.897 54.840 -0.925 0.000 0.816 77 L CB 0.907 41.915 42.059 -1.752 0.000 1.236 77 L HN 0.468 nan 8.230 nan 0.000 0.419 78 I N 6.303 126.679 120.570 -0.323 0.000 2.389 78 I HA 0.299 4.472 4.170 0.005 0.000 0.288 78 I C -0.708 175.332 176.117 -0.128 0.000 0.999 78 I CA -0.730 60.445 61.300 -0.207 0.000 1.129 78 I CB 1.428 39.337 38.000 -0.152 0.000 1.288 78 I HN 0.425 nan 8.210 nan 0.000 0.444 79 L N 6.645 127.774 121.223 -0.156 0.000 2.255 79 L HA 0.238 4.581 4.340 0.005 0.000 0.289 79 L C 1.319 178.096 176.870 -0.155 0.000 1.046 79 L CA 0.059 54.793 54.840 -0.176 0.000 0.816 79 L CB 1.246 43.187 42.059 -0.197 0.000 1.197 79 L HN 0.578 nan 8.230 nan 0.000 0.427 80 V N 0.491 120.316 119.914 -0.148 0.000 2.548 80 V HA 0.054 4.177 4.120 0.005 0.000 0.249 80 V C 0.868 176.902 176.094 -0.099 0.000 1.055 80 V CA 1.363 63.599 62.300 -0.107 0.000 1.065 80 V CB 0.453 32.223 31.823 -0.088 0.000 0.681 80 V HN 0.713 nan 8.190 nan 0.000 0.462 81 S N 0.343 115.974 115.700 -0.115 0.000 2.446 81 S HA 0.719 5.192 4.470 0.005 0.000 0.230 81 S C -0.188 174.348 174.600 -0.107 0.000 1.051 81 S CA -0.183 57.961 58.200 -0.094 0.000 1.113 81 S CB 0.363 63.518 63.200 -0.075 0.000 1.184 81 S HN 1.227 nan 8.310 nan 0.000 0.435 82 A N 3.396 126.158 122.820 -0.098 0.000 2.565 82 A HA 0.515 4.838 4.320 0.005 0.000 0.237 82 A C 0.734 178.277 177.584 -0.070 0.000 1.053 82 A CA 0.649 52.632 52.037 -0.091 0.000 0.755 82 A CB -0.179 18.781 19.000 -0.068 0.000 0.980 82 A HN 1.036 nan 8.150 nan 0.000 0.506 83 T N 0.114 114.629 114.554 -0.065 0.000 2.906 83 T HA 0.618 4.971 4.350 0.005 0.000 0.295 83 T C -2.430 172.261 174.700 -0.014 0.000 1.061 83 T CA -1.718 60.357 62.100 -0.041 0.000 1.000 83 T CB 1.890 70.728 68.868 -0.049 0.000 1.103 83 T HN 0.208 nan 8.240 nan 0.000 0.486 84 P HA -0.130 nan 4.420 nan 0.000 0.218 84 P C 1.699 179.015 177.300 0.026 0.000 1.146 84 P CA 1.267 64.374 63.100 0.013 0.000 0.813 84 P CB -0.032 31.674 31.700 0.009 0.000 0.778 85 S N -1.287 114.426 115.700 0.020 0.000 2.515 85 S HA -0.123 4.350 4.470 0.005 0.000 0.231 85 S C 1.705 176.343 174.600 0.063 0.000 0.987 85 S CA 0.622 58.842 58.200 0.034 0.000 0.936 85 S CB -0.940 62.273 63.200 0.023 0.000 0.766 85 S HN 0.256 nan 8.310 nan 0.000 0.528 86 Q N 1.353 121.196 119.800 0.073 0.000 2.444 86 Q HA 0.223 4.566 4.340 0.005 0.000 0.206 86 Q C -0.115 176.028 176.000 0.237 0.000 0.948 86 Q CA -0.034 55.876 55.803 0.178 0.000 0.946 86 Q CB 0.097 28.897 28.738 0.103 0.000 1.027 86 Q HN 0.440 nan 8.270 nan 0.000 0.513 87 S N 0.904 116.685 115.700 0.135 0.000 2.515 87 S HA 0.227 4.700 4.470 0.005 0.000 0.285 87 S C -0.114 174.537 174.600 0.086 0.000 1.265 87 S CA -0.107 58.167 58.200 0.122 0.000 1.079 87 S CB 0.770 64.011 63.200 0.069 0.000 0.877 87 S HN 0.206 nan 8.310 nan 0.000 0.493 88 S N 2.087 117.829 115.700 0.071 0.000 2.669 88 S HA 0.451 4.924 4.470 0.005 0.000 0.266 88 S C -1.686 172.842 174.600 -0.119 0.000 1.149 88 S CA -0.733 57.402 58.200 -0.108 0.000 0.842 88 S CB 0.514 63.488 63.200 -0.376 0.000 1.160 88 S HN 0.378 nan 8.310 nan 0.000 0.487 89 V N 2.788 122.587 119.914 -0.193 0.000 2.370 89 V HA 0.508 4.631 4.120 0.005 0.000 0.283 89 V C -1.306 174.588 176.094 -0.333 0.000 1.023 89 V CA -0.346 61.845 62.300 -0.182 0.000 0.857 89 V CB 0.542 32.305 31.823 -0.099 0.000 0.985 89 V HN 0.744 nan 8.190 nan 0.000 0.443 90 Y N 4.315 124.534 120.300 -0.136 0.000 2.342 90 Y HA 0.664 5.217 4.550 0.004 0.000 0.334 90 Y C -0.357 175.529 175.900 -0.023 0.000 1.067 90 Y CA -0.546 57.596 58.100 0.071 0.000 1.128 90 Y CB 1.551 40.083 38.460 0.120 0.000 1.200 90 Y HN 0.511 nan 8.280 nan 0.000 0.464 91 F N 2.023 122.324 119.950 0.584 0.000 2.536 91 F HA 0.412 4.942 4.527 0.005 0.000 0.322 91 F C -0.274 175.739 175.800 0.354 0.000 1.144 91 F CA -1.021 57.242 58.000 0.438 0.000 0.924 91 F CB 1.158 40.373 39.000 0.358 0.000 1.181 91 F HN 0.470 nan 8.300 nan 0.000 0.438 92 c N 3.561 122.222 118.600 0.101 0.000 2.405 92 c HA 0.947 5.520 4.570 0.005 0.000 0.365 92 c C -0.063 174.034 174.090 0.013 0.000 1.233 92 c CA -0.037 56.004 56.329 -0.481 0.000 2.230 92 c CB -0.413 41.511 42.510 -0.976 0.000 2.443 92 c HN 0.962 nan 8.230 nan 0.000 0.556 93 A N 3.617 126.436 122.820 -0.001 0.000 2.556 93 A HA 0.871 5.194 4.320 0.005 0.000 0.294 93 A C -0.439 177.197 177.584 0.087 0.000 1.091 93 A CA -0.152 51.846 52.037 -0.065 0.000 0.704 93 A CB 1.510 20.192 19.000 -0.530 0.000 1.300 93 A HN 1.554 nan 8.150 nan 0.000 0.406 94 S N -0.256 115.511 115.700 0.111 0.000 2.607 94 S HA 0.941 5.414 4.470 0.005 0.000 0.303 94 S C -0.075 174.669 174.600 0.241 0.000 1.086 94 S CA -0.153 58.157 58.200 0.182 0.000 0.995 94 S CB 1.814 65.138 63.200 0.207 0.000 1.084 94 S HN 2.225 nan 8.310 nan 0.000 0.507 95 G N -0.032 108.834 108.800 0.110 0.000 2.703 95 G HA2 0.598 4.560 3.960 0.005 0.000 0.294 95 G HA3 0.598 4.560 3.960 0.005 0.000 0.294 95 G C -1.441 173.252 174.900 -0.344 0.000 1.451 95 G CA -0.560 44.457 45.100 -0.138 0.000 0.869 95 G HN 1.407 nan 8.290 nan 0.000 0.516 96 V N -0.111 119.540 119.914 -0.438 0.000 2.876 96 V HA 0.952 5.075 4.120 0.005 0.000 0.312 96 V C 1.221 177.257 176.094 -0.098 0.000 1.085 96 V CA 0.150 62.331 62.300 -0.198 0.000 0.945 96 V CB 0.687 32.404 31.823 -0.177 0.000 1.017 96 V HN 2.466 nan 8.190 nan 0.000 0.428 97 G N 3.074 111.856 108.800 -0.030 0.000 2.596 97 G HA2 -0.134 3.829 3.960 0.005 0.000 0.295 97 G HA3 -0.134 3.829 3.960 0.005 0.000 0.295 97 G C 0.913 175.800 174.900 -0.023 0.000 1.240 97 G CA 0.630 45.721 45.100 -0.015 0.000 0.985 97 G HN 2.020 nan 8.290 nan 0.000 0.555 98 G N -0.303 108.480 108.800 -0.028 0.000 3.088 98 G HA2 0.414 4.377 3.960 0.005 0.000 0.212 98 G HA3 0.414 4.377 3.960 0.005 0.000 0.212 98 G C 0.676 175.545 174.900 -0.052 0.000 1.173 98 G CA 1.330 46.406 45.100 -0.039 0.000 0.779 98 G HN 0.886 nan 8.290 nan 0.000 0.540 99 T N 1.553 116.071 114.554 -0.060 0.000 2.832 99 T HA 0.472 4.825 4.350 0.005 0.000 0.296 99 T C -0.832 173.817 174.700 -0.085 0.000 0.968 99 T CA 0.028 62.094 62.100 -0.057 0.000 1.107 99 T CB 1.808 70.646 68.868 -0.049 0.000 0.916 99 T HN -0.162 nan 8.240 nan 0.000 0.517 100 L N 3.706 124.883 121.223 -0.076 0.000 2.385 100 L HA 0.572 4.915 4.340 0.005 0.000 0.273 100 L C -0.749 176.063 176.870 -0.098 0.000 0.990 100 L CA -0.981 53.755 54.840 -0.173 0.000 0.821 100 L CB 1.434 43.323 42.059 -0.283 0.000 1.279 100 L HN 0.664 nan 8.230 nan 0.000 0.412 109 G N 0.367 109.442 108.800 0.457 0.000 2.653 109 G HA2 0.467 4.430 3.960 0.005 0.000 0.265 109 G HA3 0.467 4.430 3.960 0.005 0.000 0.265 109 G C 0.618 175.768 174.900 0.416 0.000 1.237 109 G CA -0.067 45.248 45.100 0.358 0.000 0.946 109 G HN 1.009 nan 8.290 nan 0.000 0.522 110 A N -1.256 121.739 122.820 0.292 0.000 2.208 110 A HA 0.559 4.882 4.320 0.005 0.000 0.209 110 A C 1.373 179.089 177.584 0.220 0.000 1.161 110 A CA 1.335 53.534 52.037 0.270 0.000 0.782 110 A CB -0.782 18.320 19.000 0.169 0.000 0.816 110 A HN 2.520 nan 8.150 nan 0.000 0.477 111 G N -2.278 106.556 108.800 0.056 0.000 2.650 111 G HA2 0.142 4.105 3.960 0.005 0.000 0.686 111 G HA3 0.142 4.105 3.960 0.005 0.000 0.686 111 G C -0.558 174.238 174.900 -0.174 0.000 1.205 111 G CA -0.377 44.444 45.100 -0.466 0.000 0.781 111 G HN 0.583 nan 8.290 nan 0.000 0.648 112 T N 2.236 116.711 114.554 -0.132 0.000 2.847 112 T HA 0.545 4.898 4.350 0.005 0.000 0.291 112 T C 0.485 175.208 174.700 0.039 0.000 0.998 112 T CA -0.664 61.449 62.100 0.021 0.000 0.967 112 T CB 0.914 69.847 68.868 0.109 0.000 0.954 112 T HN 0.652 nan 8.240 nan 0.000 0.441 113 R N 2.570 123.083 120.500 0.023 0.000 2.298 113 R HA 0.524 4.867 4.340 0.005 0.000 0.310 113 R C -0.633 175.717 176.300 0.084 0.000 1.068 113 R CA -0.526 55.603 56.100 0.047 0.000 0.957 113 R CB 0.767 31.083 30.300 0.026 0.000 1.003 113 R HN 0.452 nan 8.270 nan 0.000 0.454 114 L N 1.618 122.925 121.223 0.141 0.000 2.362 114 L HA 0.418 4.761 4.340 0.005 0.000 0.275 114 L C -0.870 176.064 176.870 0.107 0.000 0.998 114 L CA -0.224 54.695 54.840 0.132 0.000 0.820 114 L CB 2.097 44.282 42.059 0.209 0.000 1.270 114 L HN 0.533 nan 8.230 nan 0.000 0.415 115 S N 3.789 119.526 115.700 0.062 0.000 2.605 115 S HA 0.714 5.186 4.470 0.005 0.000 0.308 115 S C -1.108 173.512 174.600 0.033 0.000 1.113 115 S CA -0.527 57.702 58.200 0.047 0.000 1.049 115 S CB 1.398 64.618 63.200 0.033 0.000 1.001 115 S HN 0.397 nan 8.310 nan 0.000 0.480 116 V N 6.684 126.618 119.914 0.033 0.000 2.435 116 V HA 0.528 4.651 4.120 0.005 0.000 0.290 116 V C 0.088 176.188 176.094 0.010 0.000 1.030 116 V CA -0.592 61.717 62.300 0.016 0.000 0.881 116 V CB 1.260 33.091 31.823 0.013 0.000 0.983 116 V HN 0.834 nan 8.190 nan 0.000 0.445 117 L N 0.000 121.224 121.223 0.002 0.000 2.949 117 L HA 0.000 4.343 4.340 0.005 0.000 0.249 117 L CA 0.000 54.841 54.840 0.001 0.000 0.813 117 L CB 0.000 42.059 42.059 0.000 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502