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 3dcx_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXG NAAEVNLDEL AQELGPIXGD NEQLALAYRV IRDXFVFTNK DATA SEQUENCE RLILIDKQGV TGKKVSYHSV PYKAITHFEV ETAGTFDXDA ELKLWISGQK DATA SEQUENCE DPLVKELKKG TDVVGIQKTI ANFSL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.857 174.900 -0.071 0.000 0.946 0 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 10 N N -0.121 118.555 118.700 -0.040 0.000 2.405 10 N HA 0.697 5.437 4.740 0.001 0.000 0.299 10 N C 0.013 175.509 175.510 -0.024 0.000 1.075 10 N CA -0.144 52.883 53.050 -0.038 0.000 0.884 10 N CB 2.163 40.640 38.487 -0.017 0.000 1.194 10 N HN 0.871 nan 8.380 nan 0.000 0.491 11 A N 0.712 123.510 122.820 -0.038 0.000 2.301 11 A HA 0.748 5.069 4.320 0.001 0.000 0.312 11 A C -0.267 177.367 177.584 0.084 0.000 1.182 11 A CA -0.648 51.391 52.037 0.002 0.000 0.826 11 A CB 0.483 19.419 19.000 -0.107 0.000 1.134 11 A HN 0.664 nan 8.150 nan 0.000 0.501 12 A N 2.007 124.910 122.820 0.139 0.000 2.304 12 A HA 0.594 4.914 4.320 0.001 0.000 0.323 12 A C 0.016 177.728 177.584 0.213 0.000 1.195 12 A CA -0.513 51.611 52.037 0.145 0.000 0.826 12 A CB 0.391 19.442 19.000 0.085 0.000 1.184 12 A HN 0.884 nan 8.150 nan 0.000 0.496 13 E N 1.343 121.649 120.200 0.176 0.000 2.360 13 E HA 0.376 4.727 4.350 0.001 0.000 0.269 13 E C -0.856 175.737 176.600 -0.011 0.000 1.022 13 E CA -0.095 56.324 56.400 0.031 0.000 0.887 13 E CB 0.734 30.433 29.700 -0.001 0.000 0.990 13 E HN 0.417 nan 8.360 nan 0.000 0.426 14 V N 4.982 124.855 119.914 -0.067 0.000 2.472 14 V HA 0.083 4.203 4.120 0.001 0.000 0.290 14 V C 0.466 176.533 176.094 -0.044 0.000 1.037 14 V CA -0.913 61.366 62.300 -0.035 0.000 0.908 14 V CB 1.527 33.335 31.823 -0.025 0.000 0.985 14 V HN 0.695 nan 8.190 nan 0.000 0.454 15 N N 3.768 122.454 118.700 -0.023 0.000 2.440 15 N HA 0.076 4.817 4.740 0.001 0.000 0.265 15 N C 0.760 176.257 175.510 -0.021 0.000 1.239 15 N CA 0.098 53.136 53.050 -0.020 0.000 0.909 15 N CB 0.948 39.430 38.487 -0.009 0.000 1.066 15 N HN 0.668 nan 8.380 nan 0.000 0.474 16 L N 2.547 123.756 121.223 -0.023 0.000 2.313 16 L HA -0.055 4.286 4.340 0.001 0.000 0.214 16 L C 1.490 178.354 176.870 -0.010 0.000 1.119 16 L CA 0.471 55.299 54.840 -0.019 0.000 0.809 16 L CB -0.134 41.915 42.059 -0.018 0.000 0.933 16 L HN 0.517 nan 8.230 nan 0.000 0.449 17 D N 0.489 120.885 120.400 -0.007 0.000 2.103 17 D HA -0.160 4.480 4.640 0.001 0.000 0.199 17 D C 1.930 178.229 176.300 -0.002 0.000 0.978 17 D CA 1.213 55.211 54.000 -0.003 0.000 0.829 17 D CB 0.079 40.877 40.800 -0.002 0.000 0.981 17 D HN 0.405 nan 8.370 nan 0.000 0.464 18 E N 0.354 120.552 120.200 -0.003 0.000 2.072 18 E HA -0.134 4.217 4.350 0.001 0.000 0.191 18 E C 2.087 178.687 176.600 -0.000 0.000 0.985 18 E CA 0.234 56.634 56.400 -0.000 0.000 0.801 18 E CB -0.017 29.683 29.700 0.001 0.000 0.750 18 E HN 0.043 nan 8.360 nan 0.000 0.452 19 L N 1.021 122.241 121.223 -0.006 0.000 2.046 19 L HA -0.116 4.225 4.340 0.001 0.000 0.208 19 L C 2.180 179.047 176.870 -0.006 0.000 1.077 19 L CA 1.912 56.747 54.840 -0.009 0.000 0.747 19 L CB -0.674 41.373 42.059 -0.020 0.000 0.896 19 L HN 0.049 nan 8.230 nan 0.000 0.432 20 A N -1.494 121.323 122.820 -0.006 0.000 1.933 20 A HA -0.257 4.063 4.320 0.001 0.000 0.218 20 A C 2.279 179.864 177.584 0.002 0.000 1.175 20 A CA 1.876 53.911 52.037 -0.003 0.000 0.628 20 A CB -0.858 18.140 19.000 -0.003 0.000 0.814 20 A HN 0.516 nan 8.150 nan 0.000 0.444 21 Q N -0.210 119.592 119.800 0.003 0.000 2.119 21 Q HA -0.160 4.180 4.340 0.001 0.000 0.201 21 Q C 1.903 177.909 176.000 0.011 0.000 0.972 21 Q CA 1.941 57.747 55.803 0.006 0.000 0.847 21 Q CB -0.486 28.255 28.738 0.005 0.000 0.903 21 Q HN 0.873 nan 8.270 nan 0.000 0.433 22 E N -0.275 119.933 120.200 0.014 0.000 2.158 22 E HA 0.063 4.414 4.350 0.001 0.000 0.191 22 E C 2.018 178.643 176.600 0.041 0.000 0.982 22 E CA 1.112 57.528 56.400 0.026 0.000 0.823 22 E CB 0.092 29.808 29.700 0.027 0.000 0.766 22 E HN 0.445 nan 8.360 nan 0.000 0.468 23 L N 0.006 121.249 121.223 0.033 0.000 2.529 23 L HA 0.150 4.491 4.340 0.001 0.000 0.223 23 L C 2.347 179.237 176.870 0.034 0.000 1.113 23 L CA 0.149 55.018 54.840 0.049 0.000 0.861 23 L CB -0.225 41.847 42.059 0.020 0.000 1.012 23 L HN 0.186 nan 8.230 nan 0.000 0.461 24 G N 2.045 110.855 108.800 0.018 0.000 2.606 24 G HA2 -0.266 3.695 3.960 0.001 0.000 0.221 24 G HA3 -0.266 3.695 3.960 0.001 0.000 0.221 24 G C -0.426 174.480 174.900 0.010 0.000 1.152 24 G CA 0.991 46.097 45.100 0.010 0.000 0.765 24 G HN 0.344 nan 8.290 nan 0.000 0.595 25 P HA 0.069 nan 4.420 nan 0.000 0.221 25 P C 0.677 177.980 177.300 0.005 0.000 1.145 25 P CA 0.757 63.861 63.100 0.005 0.000 0.795 25 P CB -0.041 31.660 31.700 0.002 0.000 0.775 29 D N 0.340 120.736 120.400 -0.007 0.000 2.133 29 D HA -0.107 4.533 4.640 0.001 0.000 0.195 29 D C 1.400 177.697 176.300 -0.005 0.000 0.997 29 D CA 1.284 55.281 54.000 -0.005 0.000 0.840 29 D CB 0.236 41.034 40.800 -0.003 0.000 0.947 29 D HN 0.346 nan 8.370 nan 0.000 0.452 30 N N 0.825 119.521 118.700 -0.006 0.000 2.320 30 N HA 0.027 4.767 4.740 0.001 0.000 0.237 30 N C -0.227 175.275 175.510 -0.014 0.000 1.129 30 N CA -0.006 53.041 53.050 -0.005 0.000 0.854 30 N CB 0.751 39.238 38.487 -0.000 0.000 1.083 30 N HN 0.362 nan 8.380 nan 0.000 0.504 31 E N 0.894 121.082 120.200 -0.020 0.000 2.266 31 E HA 0.221 4.572 4.350 0.001 0.000 0.277 31 E C -0.721 175.860 176.600 -0.031 0.000 1.018 31 E CA -0.291 56.088 56.400 -0.035 0.000 0.840 31 E CB 0.956 30.632 29.700 -0.040 0.000 1.082 31 E HN 0.080 nan 8.360 nan 0.000 0.395 32 Q N 2.797 122.571 119.800 -0.043 0.000 2.397 32 Q HA 0.402 4.742 4.340 0.001 0.000 0.275 32 Q C -0.898 175.084 176.000 -0.030 0.000 1.090 32 Q CA -0.865 54.922 55.803 -0.026 0.000 0.809 32 Q CB 2.158 30.892 28.738 -0.008 0.000 1.362 32 Q HN 0.524 nan 8.270 nan 0.000 0.431 33 L N 1.011 122.231 121.223 -0.006 0.000 2.349 33 L HA 0.372 4.712 4.340 0.001 0.000 0.275 33 L C 0.637 177.534 176.870 0.045 0.000 1.115 33 L CA -0.032 54.816 54.840 0.012 0.000 0.820 33 L CB 0.868 42.930 42.059 0.005 0.000 1.135 33 L HN 0.868 nan 8.230 nan 0.000 0.445 34 A N 3.848 126.726 122.820 0.098 0.000 2.013 34 A HA 0.420 4.740 4.320 0.001 0.000 0.204 34 A C 0.028 177.659 177.584 0.077 0.000 1.262 34 A CA 0.435 52.553 52.037 0.135 0.000 0.800 34 A CB 0.607 19.784 19.000 0.294 0.000 0.909 34 A HN 0.466 nan 8.150 nan 0.000 0.472 35 L N -2.050 119.236 121.223 0.105 0.000 2.643 35 L HA 0.679 5.019 4.340 0.001 0.000 0.256 35 L C -1.452 175.471 176.870 0.088 0.000 0.931 35 L CA 0.194 55.034 54.840 0.001 0.000 0.895 35 L CB 1.597 43.596 42.059 -0.099 0.000 1.430 35 L HN 0.529 nan 8.230 nan 0.000 0.419 36 A N 3.094 125.813 122.820 -0.168 0.000 2.488 36 A HA 0.825 5.145 4.320 0.001 0.000 0.298 36 A C -2.222 175.166 177.584 -0.327 0.000 1.044 36 A CA -0.358 51.627 52.037 -0.087 0.000 0.693 36 A CB 1.209 20.194 19.000 -0.024 0.000 1.272 36 A HN 0.519 nan 8.150 nan 0.000 0.402 37 Y N 0.534 120.949 120.300 0.191 0.000 2.446 37 Y HA 0.689 5.240 4.550 0.001 0.000 0.345 37 Y C 0.460 176.418 175.900 0.096 0.000 0.984 37 Y CA -0.569 57.606 58.100 0.125 0.000 1.058 37 Y CB 1.963 40.494 38.460 0.119 0.000 1.220 37 Y HN 0.769 nan 8.280 nan 0.000 0.455 38 R N 1.652 122.282 120.500 0.217 0.000 2.460 38 R HA 0.776 5.117 4.340 0.001 0.000 0.303 38 R C -1.902 174.464 176.300 0.111 0.000 0.968 38 R CA -0.687 55.492 56.100 0.131 0.000 0.889 38 R CB 1.320 31.667 30.300 0.079 0.000 1.123 38 R HN 0.585 nan 8.270 nan 0.000 0.455 39 V N 7.445 127.406 119.914 0.080 0.000 2.357 39 V HA 0.235 4.355 4.120 0.001 0.000 0.281 39 V C 0.977 177.092 176.094 0.034 0.000 1.015 39 V CA -0.388 61.939 62.300 0.046 0.000 0.827 39 V CB 0.575 32.415 31.823 0.028 0.000 1.018 39 V HN 1.037 nan 8.190 nan 0.000 0.432 40 I N 2.544 123.131 120.570 0.028 0.000 4.904 40 I HA -0.456 3.715 4.170 0.001 0.000 0.038 40 I C 1.950 178.082 176.117 0.025 0.000 0.635 40 I CA 1.926 63.240 61.300 0.022 0.000 0.225 40 I CB -0.842 37.167 38.000 0.015 0.000 0.329 40 I HN 0.549 nan 8.210 nan 0.000 0.150 41 R N 0.659 121.173 120.500 0.023 0.000 2.282 41 R HA 0.159 4.499 4.340 0.001 0.000 0.195 41 R C -0.144 176.169 176.300 0.023 0.000 0.909 41 R CA 0.207 56.321 56.100 0.023 0.000 1.039 41 R CB 0.025 30.338 30.300 0.021 0.000 1.015 41 R HN 0.464 nan 8.270 nan 0.000 0.513 45 V N 6.163 125.914 119.914 -0.273 0.000 2.417 45 V HA 0.454 4.575 4.120 0.001 0.000 0.291 45 V C -0.635 175.308 176.094 -0.252 0.000 1.024 45 V CA -0.598 61.625 62.300 -0.129 0.000 0.861 45 V CB 1.607 33.330 31.823 -0.167 0.000 0.985 45 V HN 0.475 nan 8.190 nan 0.000 0.436 46 F N 3.284 123.263 119.950 0.048 0.000 2.385 46 F HA 0.546 5.073 4.527 0.001 0.000 0.360 46 F C 0.949 176.773 175.800 0.040 0.000 1.122 46 F CA -0.379 57.687 58.000 0.110 0.000 1.090 46 F CB 1.626 40.783 39.000 0.262 0.000 1.150 46 F HN 0.600 nan 8.300 nan 0.000 0.472 47 T N -1.053 113.562 114.554 0.101 0.000 2.893 47 T HA 0.199 4.549 4.350 0.001 0.000 0.279 47 T C 1.077 175.660 174.700 -0.195 0.000 0.991 47 T CA -0.716 61.372 62.100 -0.019 0.000 0.950 47 T CB 0.954 69.771 68.868 -0.085 0.000 1.223 47 T HN 0.510 nan 8.240 nan 0.000 0.585 48 N N 0.106 118.561 118.700 -0.407 0.000 2.521 48 N HA 0.017 4.757 4.740 0.001 0.000 0.188 48 N C 0.841 176.050 175.510 -0.501 0.000 1.146 48 N CA 0.287 52.743 53.050 -0.988 0.000 0.893 48 N CB -0.091 38.057 38.487 -0.565 0.000 0.975 48 N HN 0.518 nan 8.380 nan 0.000 0.451 49 K N -0.205 120.127 120.400 -0.114 0.000 2.474 49 K HA 0.196 4.516 4.320 0.001 0.000 0.204 49 K C 0.342 176.922 176.600 -0.033 0.000 1.220 49 K CA 0.172 56.472 56.287 0.021 0.000 0.966 49 K CB 1.509 33.981 32.500 -0.046 0.000 1.049 49 K HN 0.459 nan 8.250 nan 0.000 0.554 50 R N -0.312 120.019 120.500 -0.283 0.000 2.728 50 R HA 0.446 4.787 4.340 0.001 0.000 0.274 50 R C -1.202 174.645 176.300 -0.756 0.000 1.030 50 R CA -0.836 54.865 56.100 -0.665 0.000 0.876 50 R CB 0.528 30.609 30.300 -0.365 0.000 1.259 50 R HN -0.186 nan 8.270 nan 0.000 0.468 51 L N 1.680 122.409 121.223 -0.824 0.000 2.334 51 L HA 0.534 4.874 4.340 0.001 0.000 0.277 51 L C -0.180 176.318 176.870 -0.619 0.000 1.075 51 L CA -0.873 53.510 54.840 -0.760 0.000 0.804 51 L CB 1.097 42.610 42.059 -0.909 0.000 1.174 51 L HN 0.431 nan 8.230 nan 0.000 0.438 52 I N 4.195 124.420 120.570 -0.574 0.000 2.355 52 I HA 0.327 4.498 4.170 0.001 0.000 0.288 52 I C -0.513 175.269 176.117 -0.558 0.000 0.999 52 I CA -0.364 60.658 61.300 -0.463 0.000 1.163 52 I CB 1.394 39.190 38.000 -0.340 0.000 1.316 52 I HN 0.358 nan 8.210 nan 0.000 0.454 53 L N 7.486 128.423 121.223 -0.477 0.000 2.276 53 L HA 0.549 4.889 4.340 0.001 0.000 0.286 53 L C -0.385 176.345 176.870 -0.234 0.000 1.024 53 L CA -0.480 54.119 54.840 -0.402 0.000 0.826 53 L CB 1.116 42.969 42.059 -0.343 0.000 1.211 53 L HN 0.519 nan 8.230 nan 0.000 0.422 54 I N 2.778 123.201 120.570 -0.246 0.000 2.306 54 I HA 0.200 4.370 4.170 0.001 0.000 0.288 54 I C -0.461 175.617 176.117 -0.064 0.000 1.036 54 I CA -0.164 61.003 61.300 -0.221 0.000 1.221 54 I CB 1.354 39.123 38.000 -0.385 0.000 1.385 54 I HN 0.536 nan 8.210 nan 0.000 0.472 55 D N 7.083 127.485 120.400 0.004 0.000 2.278 55 D HA 0.381 5.022 4.640 0.001 0.000 0.245 55 D C -0.812 175.514 176.300 0.043 0.000 1.052 55 D CA -0.451 53.563 54.000 0.024 0.000 0.834 55 D CB 1.262 42.077 40.800 0.025 0.000 1.194 55 D HN 0.295 nan 8.370 nan 0.000 0.481 56 K N 2.915 123.336 120.400 0.035 0.000 2.207 56 K HA 0.493 4.813 4.320 0.001 0.000 0.255 56 K C -0.358 176.256 176.600 0.023 0.000 0.941 56 K CA -0.848 55.461 56.287 0.036 0.000 0.825 56 K CB 2.209 34.732 32.500 0.038 0.000 1.119 56 K HN 0.451 nan 8.250 nan 0.000 0.430 57 Q N 0.122 119.933 119.800 0.019 0.000 2.458 57 Q HA 0.648 4.989 4.340 0.001 0.000 0.282 57 Q C -0.526 175.480 176.000 0.009 0.000 1.106 57 Q CA -0.930 54.880 55.803 0.012 0.000 0.814 57 Q CB 2.459 31.202 28.738 0.008 0.000 1.425 57 Q HN 0.835 nan 8.270 nan 0.000 0.437 58 G N -0.805 107.998 108.800 0.006 0.000 2.663 58 G HA2 -0.178 3.783 3.960 0.001 0.000 0.686 58 G HA3 -0.178 3.783 3.960 0.001 0.000 0.686 58 G C 0.255 175.158 174.900 0.005 0.000 1.288 58 G CA -0.473 44.630 45.100 0.004 0.000 0.836 58 G HN 0.408 nan 8.290 nan 0.000 0.584 59 V N 0.656 120.573 119.914 0.004 0.000 2.332 59 V HA -0.157 3.964 4.120 0.001 0.000 0.248 59 V C 3.062 179.159 176.094 0.006 0.000 1.055 59 V CA 3.479 65.782 62.300 0.005 0.000 1.038 59 V CB -0.877 30.948 31.823 0.003 0.000 0.651 59 V HN 1.555 nan 8.190 nan 0.000 0.450 60 T N -2.757 111.800 114.554 0.006 0.000 3.081 60 T HA 0.304 4.654 4.350 0.001 0.000 0.250 60 T C 1.461 176.167 174.700 0.010 0.000 1.100 60 T CA 0.709 62.813 62.100 0.007 0.000 1.038 60 T CB 0.454 69.325 68.868 0.005 0.000 0.962 60 T HN 1.034 nan 8.240 nan 0.000 0.516 61 G N 1.888 110.695 108.800 0.011 0.000 2.221 61 G HA2 -0.246 3.714 3.960 0.001 0.000 0.265 61 G HA3 -0.246 3.714 3.960 0.001 0.000 0.265 61 G C 0.772 175.683 174.900 0.019 0.000 1.041 61 G CA 0.356 45.466 45.100 0.017 0.000 0.807 61 G HN 0.479 nan 8.290 nan 0.000 0.502 62 K N -0.378 120.030 120.400 0.013 0.000 2.361 62 K HA 0.060 4.380 4.320 0.001 0.000 0.194 62 K C 1.042 177.646 176.600 0.007 0.000 1.032 62 K CA 0.203 56.496 56.287 0.009 0.000 1.048 62 K CB 0.246 32.748 32.500 0.003 0.000 0.842 62 K HN 0.448 nan 8.250 nan 0.000 0.526 63 K N 2.283 122.688 120.400 0.008 0.000 2.262 63 K HA 0.208 4.529 4.320 0.001 0.000 0.288 63 K C -0.463 176.150 176.600 0.020 0.000 1.090 63 K CA -0.099 56.192 56.287 0.006 0.000 0.918 63 K CB 1.098 33.600 32.500 0.003 0.000 1.139 63 K HN -0.249 nan 8.250 nan 0.000 0.462 64 V N 2.091 122.020 119.914 0.025 0.000 2.540 64 V HA 0.255 4.375 4.120 0.001 0.000 0.302 64 V C -0.104 176.036 176.094 0.077 0.000 1.035 64 V CA -0.844 61.498 62.300 0.070 0.000 0.873 64 V CB 1.824 33.708 31.823 0.101 0.000 0.992 64 V HN 0.807 nan 8.190 nan 0.000 0.428 65 S N 3.707 119.483 115.700 0.126 0.000 2.503 65 S HA 0.781 5.251 4.470 0.001 0.000 0.301 65 S C -1.405 173.393 174.600 0.329 0.000 1.087 65 S CA -0.720 57.566 58.200 0.144 0.000 1.042 65 S CB 1.485 64.720 63.200 0.057 0.000 1.043 65 S HN 0.440 nan 8.310 nan 0.000 0.489 66 Y N 1.658 121.945 120.300 -0.021 0.000 2.388 66 Y HA 0.376 4.926 4.550 0.001 0.000 0.328 66 Y C 0.301 176.211 175.900 0.017 0.000 0.963 66 Y CA -1.183 56.903 58.100 -0.023 0.000 1.240 66 Y CB 0.617 39.054 38.460 -0.038 0.000 1.118 66 Y HN 0.883 nan 8.280 nan 0.000 0.484 67 H N 2.345 121.405 119.070 -0.017 0.000 2.597 67 H HA 0.456 5.012 4.556 0.001 0.000 0.303 67 H C -0.599 174.643 175.328 -0.143 0.000 1.057 67 H CA -0.440 55.564 56.048 -0.074 0.000 1.261 67 H CB 0.815 30.520 29.762 -0.096 0.000 1.397 67 H HN 0.547 nan 8.280 nan 0.000 0.461 68 S N 4.756 120.440 115.700 -0.027 0.000 2.452 68 S HA 0.181 4.652 4.470 0.001 0.000 0.284 68 S C -0.268 174.140 174.600 -0.319 0.000 1.171 68 S CA -0.759 57.320 58.200 -0.202 0.000 1.064 68 S CB 1.205 64.346 63.200 -0.099 0.000 0.967 68 S HN 0.437 nan 8.310 nan 0.000 0.484 69 V N 6.196 125.835 119.914 -0.459 0.000 2.284 69 V HA 0.301 4.422 4.120 0.001 0.000 0.274 69 V C -2.427 173.431 176.094 -0.392 0.000 1.023 69 V CA -2.215 59.836 62.300 -0.417 0.000 0.808 69 V CB 0.607 32.139 31.823 -0.485 0.000 1.035 69 V HN 0.581 nan 8.190 nan 0.000 0.445 70 P HA 0.108 nan 4.420 nan 0.000 0.269 70 P C 0.200 177.399 177.300 -0.170 0.000 1.209 70 P CA 0.081 63.055 63.100 -0.210 0.000 0.776 70 P CB 0.538 32.195 31.700 -0.072 0.000 0.876 71 Y N 1.921 122.219 120.300 -0.003 0.000 2.274 71 Y HA -0.223 4.327 4.550 0.001 0.000 0.290 71 Y C 2.219 178.161 175.900 0.071 0.000 1.145 71 Y CA 1.462 59.589 58.100 0.046 0.000 1.203 71 Y CB -0.849 37.670 38.460 0.099 0.000 0.984 71 Y HN 0.388 nan 8.280 nan 0.000 0.533 72 K N -0.164 120.354 120.400 0.197 0.000 2.442 72 K HA 0.040 4.361 4.320 0.001 0.000 0.198 72 K C 1.793 178.465 176.600 0.121 0.000 1.042 72 K CA 1.166 57.542 56.287 0.150 0.000 0.958 72 K CB -0.317 32.252 32.500 0.114 0.000 0.766 72 K HN 0.229 nan 8.250 nan 0.000 0.474 73 A N 1.558 124.434 122.820 0.093 0.000 2.178 73 A HA 0.192 4.513 4.320 0.001 0.000 0.211 73 A C 0.994 178.654 177.584 0.126 0.000 1.157 73 A CA -0.184 51.904 52.037 0.085 0.000 0.780 73 A CB -0.149 18.872 19.000 0.035 0.000 0.828 73 A HN 0.244 nan 8.150 nan 0.000 0.476 74 I N 1.884 122.550 120.570 0.159 0.000 2.329 74 I HA 0.032 4.203 4.170 0.001 0.000 0.295 74 I C 1.662 177.958 176.117 0.298 0.000 1.109 74 I CA 0.130 61.566 61.300 0.227 0.000 1.297 74 I CB 1.035 39.177 38.000 0.237 0.000 1.433 74 I HN 0.335 nan 8.210 nan 0.000 0.509 75 T N 1.799 116.544 114.554 0.318 0.000 3.014 75 T HA 0.032 4.382 4.350 0.001 0.000 0.263 75 T C 0.389 175.334 174.700 0.409 0.000 1.078 75 T CA 0.582 62.873 62.100 0.319 0.000 1.135 75 T CB -0.214 68.840 68.868 0.309 0.000 0.895 75 T HN 0.774 nan 8.240 nan 0.000 0.480 76 H N -1.001 118.234 119.070 0.275 0.000 2.987 76 H HA 0.575 5.132 4.556 0.001 0.000 0.316 76 H C -1.367 174.292 175.328 0.552 0.000 1.380 76 H CA -1.766 54.401 56.048 0.198 0.000 1.160 76 H CB 0.664 30.349 29.762 -0.130 0.000 1.865 76 H HN 0.225 nan 8.280 nan 0.000 0.521 77 F N -1.519 118.628 119.950 0.328 0.000 2.713 77 F HA 0.721 5.249 4.527 0.001 0.000 0.311 77 F C -1.581 174.425 175.800 0.344 0.000 1.141 77 F CA -0.935 57.287 58.000 0.371 0.000 0.939 77 F CB 2.291 41.435 39.000 0.240 0.000 1.325 77 F HN 0.878 nan 8.300 nan 0.000 0.453 78 E N 1.370 121.864 120.200 0.490 0.000 2.343 78 E HA 0.659 5.010 4.350 0.001 0.000 0.278 78 E C -2.242 174.506 176.600 0.246 0.000 0.910 78 E CA -0.889 55.696 56.400 0.308 0.000 0.757 78 E CB 3.085 32.999 29.700 0.356 0.000 1.218 78 E HN 0.675 nan 8.360 nan 0.000 0.435 79 V N 3.194 123.217 119.914 0.182 0.000 2.495 79 V HA 0.407 4.527 4.120 0.001 0.000 0.298 79 V C -0.459 175.683 176.094 0.080 0.000 1.031 79 V CA -0.666 61.706 62.300 0.119 0.000 0.871 79 V CB 1.684 33.575 31.823 0.113 0.000 0.988 79 V HN 0.675 nan 8.190 nan 0.000 0.432 80 E N 2.502 122.733 120.200 0.053 0.000 2.199 80 E HA 0.477 4.827 4.350 0.001 0.000 0.265 80 E C -0.251 176.360 176.600 0.019 0.000 0.882 80 E CA -0.530 55.892 56.400 0.038 0.000 0.759 80 E CB 1.735 31.457 29.700 0.036 0.000 1.148 80 E HN 0.864 nan 8.360 nan 0.000 0.412 81 T N 0.845 115.409 114.554 0.018 0.000 2.898 81 T HA 0.476 4.826 4.350 0.001 0.000 0.301 81 T C 0.512 175.213 174.700 0.001 0.000 1.049 81 T CA -0.697 61.408 62.100 0.009 0.000 1.095 81 T CB 1.376 70.253 68.868 0.014 0.000 0.976 81 T HN 0.455 nan 8.240 nan 0.000 0.539 82 A N 1.534 124.349 122.820 -0.008 0.000 2.462 82 A HA 0.543 4.863 4.320 0.001 0.000 0.243 82 A C 1.605 179.191 177.584 0.004 0.000 1.076 82 A CA -0.173 51.856 52.037 -0.013 0.000 0.773 82 A CB -0.318 18.662 19.000 -0.033 0.000 1.010 82 A HN 1.157 nan 8.150 nan 0.000 0.493 83 G N 0.698 109.500 108.800 0.004 0.000 2.430 83 G HA2 0.262 4.222 3.960 0.001 0.000 0.216 83 G HA3 0.262 4.222 3.960 0.001 0.000 0.216 83 G C 0.759 175.675 174.900 0.026 0.000 1.146 83 G CA 1.423 46.532 45.100 0.014 0.000 0.793 83 G HN 1.243 nan 8.290 nan 0.000 0.537 84 T N -4.264 110.306 114.554 0.027 0.000 2.887 84 T HA 0.460 4.810 4.350 0.001 0.000 0.292 84 T C 0.596 175.345 174.700 0.082 0.000 1.087 84 T CA -0.781 61.355 62.100 0.060 0.000 1.009 84 T CB 1.577 70.476 68.868 0.052 0.000 1.203 84 T HN -0.044 nan 8.240 nan 0.000 0.518 85 F N 1.389 121.334 119.950 -0.008 0.000 2.269 85 F HA 0.063 4.590 4.527 0.001 0.000 0.301 85 F C 0.782 176.574 175.800 -0.012 0.000 1.082 85 F CA 0.855 58.849 58.000 -0.010 0.000 1.360 85 F CB -0.330 38.664 39.000 -0.009 0.000 1.041 85 F HN 0.550 nan 8.300 nan 0.000 0.512 89 A N 0.650 123.427 122.820 -0.071 0.000 2.406 89 A HA 0.401 4.722 4.320 0.001 0.000 0.243 89 A C 0.132 177.683 177.584 -0.055 0.000 1.082 89 A CA 0.233 52.241 52.037 -0.047 0.000 0.786 89 A CB 0.432 19.410 19.000 -0.037 0.000 1.029 89 A HN 0.455 nan 8.150 nan 0.000 0.495 90 E N 0.097 120.277 120.200 -0.034 0.000 2.187 90 E HA 0.497 4.848 4.350 0.001 0.000 0.268 90 E C -1.734 174.854 176.600 -0.020 0.000 0.896 90 E CA -0.688 55.688 56.400 -0.040 0.000 0.766 90 E CB 1.424 31.105 29.700 -0.032 0.000 1.142 90 E HN 0.529 nan 8.360 nan 0.000 0.408 91 L N 4.194 125.394 121.223 -0.039 0.000 2.296 91 L HA 0.427 4.767 4.340 0.001 0.000 0.286 91 L C -1.241 175.603 176.870 -0.043 0.000 1.023 91 L CA -0.208 54.629 54.840 -0.004 0.000 0.812 91 L CB 0.876 42.925 42.059 -0.016 0.000 1.223 91 L HN 0.369 nan 8.230 nan 0.000 0.421 92 K N 6.668 127.046 120.400 -0.038 0.000 2.235 92 K HA 0.580 4.901 4.320 0.001 0.000 0.266 92 K C -1.383 175.114 176.600 -0.172 0.000 0.980 92 K CA -0.532 55.607 56.287 -0.247 0.000 0.849 92 K CB 1.708 33.944 32.500 -0.439 0.000 1.098 92 K HN 0.555 nan 8.250 nan 0.000 0.445 93 L N 2.923 123.996 121.223 -0.249 0.000 2.325 93 L HA 0.431 4.771 4.340 0.001 0.000 0.281 93 L C -0.581 176.182 176.870 -0.179 0.000 1.004 93 L CA -0.861 53.959 54.840 -0.035 0.000 0.823 93 L CB 1.225 43.301 42.059 0.028 0.000 1.236 93 L HN 0.472 nan 8.230 nan 0.000 0.415 94 W N 4.982 126.233 121.300 -0.082 0.000 2.338 94 W HA 0.469 5.129 4.660 0.001 0.000 0.307 94 W C -0.367 176.156 176.519 0.006 0.000 1.167 94 W CA -0.503 56.776 57.345 -0.110 0.000 1.208 94 W CB 1.603 30.838 29.460 -0.375 0.000 1.228 94 W HN 0.321 nan 8.180 nan 0.000 0.499 95 I N 2.790 123.479 120.570 0.198 0.000 2.377 95 I HA 0.025 4.195 4.170 0.001 0.000 0.293 95 I C 0.909 177.129 176.117 0.171 0.000 0.987 95 I CA -0.474 60.915 61.300 0.149 0.000 1.185 95 I CB 1.594 39.642 38.000 0.079 0.000 1.341 95 I HN 0.201 nan 8.210 nan 0.000 0.455 96 S N 4.647 120.441 115.700 0.155 0.000 2.673 96 S HA 0.132 4.603 4.470 0.001 0.000 0.308 96 S C 1.234 175.901 174.600 0.111 0.000 1.246 96 S CA 1.109 59.390 58.200 0.135 0.000 1.077 96 S CB -0.247 63.017 63.200 0.107 0.000 0.814 96 S HN 1.118 nan 8.310 nan 0.000 0.503 97 G N 3.240 112.107 108.800 0.110 0.000 2.225 97 G HA2 -0.261 3.700 3.960 0.001 0.000 0.254 97 G HA3 -0.261 3.700 3.960 0.001 0.000 0.254 97 G C 0.002 174.956 174.900 0.089 0.000 0.988 97 G CA 0.459 45.610 45.100 0.086 0.000 0.625 97 G HN 0.881 nan 8.290 nan 0.000 0.527 98 Q N 0.499 120.366 119.800 0.111 0.000 2.347 98 Q HA 0.575 4.915 4.340 0.001 0.000 0.262 98 Q C 1.274 177.357 176.000 0.138 0.000 0.980 98 Q CA -0.454 55.408 55.803 0.099 0.000 0.867 98 Q CB 0.980 29.767 28.738 0.082 0.000 1.242 98 Q HN 0.319 nan 8.270 nan 0.000 0.453 99 K N 3.054 123.526 120.400 0.119 0.000 2.057 99 K HA -0.055 4.265 4.320 0.001 0.000 0.206 99 K C -0.409 176.305 176.600 0.190 0.000 1.050 99 K CA 1.071 57.453 56.287 0.158 0.000 0.935 99 K CB 0.420 32.987 32.500 0.111 0.000 0.715 99 K HN 0.612 nan 8.250 nan 0.000 0.439 100 D N 1.956 122.412 120.400 0.093 0.000 2.210 100 D HA 0.189 4.829 4.640 0.001 0.000 0.249 100 D C -2.348 173.870 176.300 -0.137 0.000 1.062 100 D CA -1.897 52.113 54.000 0.016 0.000 0.891 100 D CB 1.382 42.178 40.800 -0.006 0.000 1.186 100 D HN 0.165 nan 8.370 nan 0.000 0.432 101 P HA 0.105 nan 4.420 nan 0.000 0.274 101 P C -0.289 176.787 177.300 -0.373 0.000 1.231 101 P CA -0.745 61.919 63.100 -0.727 0.000 0.790 101 P CB 0.838 31.654 31.700 -1.473 0.000 0.951 102 L N 3.597 124.654 121.223 -0.276 0.000 2.369 102 L HA 0.162 4.502 4.340 0.001 0.000 0.279 102 L C -0.712 176.054 176.870 -0.173 0.000 1.108 102 L CA 0.013 54.765 54.840 -0.147 0.000 0.852 102 L CB -0.017 42.003 42.059 -0.065 0.000 1.169 102 L HN 0.052 nan 8.230 nan 0.000 0.452 103 V N 5.980 125.814 119.914 -0.134 0.000 2.370 103 V HA 0.571 4.691 4.120 0.001 0.000 0.283 103 V C -0.033 176.014 176.094 -0.079 0.000 1.023 103 V CA -0.767 61.456 62.300 -0.128 0.000 0.857 103 V CB 1.286 33.032 31.823 -0.127 0.000 0.985 103 V HN 0.625 nan 8.190 nan 0.000 0.443 104 K N 3.288 123.635 120.400 -0.088 0.000 2.443 104 K HA 0.482 4.802 4.320 0.001 0.000 0.252 104 K C -0.496 176.029 176.600 -0.125 0.000 0.933 104 K CA -0.614 55.608 56.287 -0.108 0.000 0.792 104 K CB 2.724 35.125 32.500 -0.164 0.000 1.185 104 K HN 0.682 nan 8.250 nan 0.000 0.425 105 E N 2.405 122.533 120.200 -0.120 0.000 2.290 105 E HA 0.109 4.460 4.350 0.001 0.000 0.277 105 E C -0.234 176.267 176.600 -0.165 0.000 1.035 105 E CA -0.170 56.157 56.400 -0.121 0.000 0.873 105 E CB 0.635 30.273 29.700 -0.104 0.000 1.029 105 E HN 0.258 nan 8.360 nan 0.000 0.419 106 L N 5.286 126.415 121.223 -0.157 0.000 2.387 106 L HA 0.141 4.482 4.340 0.001 0.000 0.267 106 L C 0.319 177.076 176.870 -0.188 0.000 1.197 106 L CA -0.093 54.632 54.840 -0.192 0.000 1.070 106 L CB -0.431 41.538 42.059 -0.150 0.000 1.349 106 L HN 0.282 nan 8.230 nan 0.000 0.422 107 K N 2.028 122.305 120.400 -0.205 0.000 2.380 107 K HA 0.130 4.450 4.320 0.001 0.000 0.267 107 K C 0.159 176.656 176.600 -0.172 0.000 0.990 107 K CA -0.380 55.804 56.287 -0.172 0.000 0.946 107 K CB 0.679 33.090 32.500 -0.148 0.000 0.937 107 K HN 0.296 nan 8.250 nan 0.000 0.491 108 K N 0.558 120.871 120.400 -0.144 0.000 2.511 108 K HA -0.070 4.250 4.320 0.001 0.000 0.280 108 K C 0.952 177.500 176.600 -0.087 0.000 1.008 108 K CA 1.045 57.264 56.287 -0.114 0.000 1.050 108 K CB 0.249 32.678 32.500 -0.118 0.000 0.889 108 K HN 0.914 nan 8.250 nan 0.000 0.484 109 G N 1.615 110.377 108.800 -0.064 0.000 2.232 109 G HA2 -0.272 3.688 3.960 0.001 0.000 0.226 109 G HA3 -0.272 3.688 3.960 0.001 0.000 0.226 109 G C 0.235 175.091 174.900 -0.074 0.000 0.996 109 G CA 0.148 45.228 45.100 -0.032 0.000 0.626 109 G HN 0.719 nan 8.290 nan 0.000 0.509 110 T N -0.976 113.439 114.554 -0.231 0.000 2.913 110 T HA 0.519 4.870 4.350 0.001 0.000 0.287 110 T C -0.337 174.264 174.700 -0.166 0.000 1.008 110 T CA 0.164 61.989 62.100 -0.458 0.000 1.067 110 T CB 2.176 70.623 68.868 -0.701 0.000 0.996 110 T HN 0.066 nan 8.240 nan 0.000 0.513 111 D N 2.158 122.536 120.400 -0.037 0.000 2.435 111 D HA 0.169 4.810 4.640 0.001 0.000 0.230 111 D C 1.173 177.440 176.300 -0.055 0.000 1.215 111 D CA -0.447 53.556 54.000 0.005 0.000 0.947 111 D CB 0.090 40.934 40.800 0.073 0.000 1.048 111 D HN 0.358 nan 8.370 nan 0.000 0.512 112 V N 3.545 123.416 119.914 -0.071 0.000 2.295 112 V HA -0.228 3.892 4.120 0.001 0.000 0.246 112 V C 2.412 178.478 176.094 -0.045 0.000 1.049 112 V CA 1.186 63.443 62.300 -0.073 0.000 1.024 112 V CB -0.170 31.617 31.823 -0.060 0.000 0.648 112 V HN 0.454 nan 8.190 nan 0.000 0.447 113 V N 0.607 120.503 119.914 -0.031 0.000 2.427 113 V HA -0.136 3.984 4.120 0.001 0.000 0.248 113 V C 2.571 178.640 176.094 -0.042 0.000 1.051 113 V CA 2.066 64.352 62.300 -0.023 0.000 1.048 113 V CB -1.189 30.625 31.823 -0.015 0.000 0.666 113 V HN 0.616 nan 8.190 nan 0.000 0.456 114 G N -0.319 108.450 108.800 -0.051 0.000 2.402 114 G HA2 -0.195 3.766 3.960 0.001 0.000 0.216 114 G HA3 -0.195 3.766 3.960 0.001 0.000 0.216 114 G C 1.599 176.412 174.900 -0.145 0.000 1.162 114 G CA 0.837 45.889 45.100 -0.080 0.000 0.777 114 G HN 0.451 nan 8.290 nan 0.000 0.539 115 I N 0.410 120.888 120.570 -0.155 0.000 2.118 115 I HA -0.309 3.861 4.170 0.001 0.000 0.241 115 I C 3.086 179.119 176.117 -0.140 0.000 1.070 115 I CA 1.617 62.772 61.300 -0.243 0.000 1.327 115 I CB -0.228 37.691 38.000 -0.135 0.000 1.034 115 I HN 0.262 nan 8.210 nan 0.000 0.405 116 Q N 0.101 119.862 119.800 -0.064 0.000 2.119 116 Q HA -0.250 4.090 4.340 0.001 0.000 0.201 116 Q C 2.228 178.203 176.000 -0.043 0.000 0.972 116 Q CA 1.372 57.167 55.803 -0.013 0.000 0.847 116 Q CB -0.134 28.632 28.738 0.046 0.000 0.903 116 Q HN 0.403 nan 8.270 nan 0.000 0.433 117 K N 0.148 120.503 120.400 -0.075 0.000 2.057 117 K HA -0.113 4.207 4.320 0.001 0.000 0.206 117 K C 1.965 178.450 176.600 -0.192 0.000 1.050 117 K CA 1.542 57.766 56.287 -0.106 0.000 0.935 117 K CB 0.098 32.536 32.500 -0.103 0.000 0.715 117 K HN 0.099 nan 8.250 nan 0.000 0.439 118 T N 1.468 115.894 114.554 -0.214 0.000 2.746 118 T HA -0.127 4.224 4.350 0.001 0.000 0.267 118 T C 1.819 176.394 174.700 -0.209 0.000 1.039 118 T CA 1.531 63.474 62.100 -0.261 0.000 1.142 118 T CB -0.172 68.587 68.868 -0.183 0.000 0.866 118 T HN 0.176 nan 8.240 nan 0.000 0.444 119 I N 1.319 121.834 120.570 -0.090 0.000 2.226 119 I HA -0.166 4.004 4.170 0.001 0.000 0.245 119 I C 2.864 178.862 176.117 -0.198 0.000 1.100 119 I CA 1.093 62.329 61.300 -0.107 0.000 1.374 119 I CB -0.425 37.422 38.000 -0.255 0.000 1.057 119 I HN 0.195 nan 8.210 nan 0.000 0.413 120 A N 0.774 123.511 122.820 -0.137 0.000 1.873 120 A HA -0.201 4.120 4.320 0.001 0.000 0.215 120 A C 2.096 179.594 177.584 -0.143 0.000 1.186 120 A CA 1.769 53.788 52.037 -0.029 0.000 0.616 120 A CB -0.658 18.362 19.000 0.033 0.000 0.823 120 A HN 0.385 nan 8.150 nan 0.000 0.442 121 N N -0.766 117.742 118.700 -0.320 0.000 2.104 121 N HA -0.128 4.612 4.740 0.001 0.000 0.190 121 N C 1.073 176.279 175.510 -0.507 0.000 1.024 121 N CA 1.548 54.297 53.050 -0.502 0.000 0.853 121 N CB -0.439 37.544 38.487 -0.840 0.000 1.008 121 N HN 0.506 nan 8.380 nan 0.000 0.424 122 F N -0.492 119.256 119.950 -0.336 0.000 2.717 122 F HA 0.191 4.718 4.527 0.000 0.000 0.295 122 F C 2.156 177.739 175.800 -0.362 0.000 1.117 122 F CA 0.065 57.762 58.000 -0.505 0.000 1.361 122 F CB -0.253 38.059 39.000 -1.148 0.000 1.112 122 F HN -0.016 nan 8.300 nan 0.000 0.594 123 S N -1.053 114.600 115.700 -0.077 0.000 2.523 123 S HA 0.332 4.803 4.470 0.001 0.000 0.217 123 S C 0.392 175.085 174.600 0.155 0.000 0.996 123 S CA -0.129 58.145 58.200 0.123 0.000 0.921 123 S CB -0.196 63.130 63.200 0.210 0.000 0.829 123 S HN 0.092 nan 8.310 nan 0.000 0.495 124 L N 0.000 121.286 121.223 0.104 0.000 2.949 124 L HA 0.000 4.340 4.340 0.001 0.000 0.249 124 L CA 0.000 54.909 54.840 0.115 0.000 0.813 124 L CB 0.000 42.125 42.059 0.110 0.000 0.961 124 L HN 0.000 nan 8.230 nan 0.000 0.502