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 3b5g_1_B DATA FIRST_RESID 1 DATA SEQUENCE NFMLTQSHSV SESPGKTVTI ScTRSSGSIA SNYVQWYQQR PGSSPTTVIY DATA SEQUENCE EDNQRPSGVP DRFSGSIDSS SNSASLTISG LKTEDEADYY cQSYDSSNHV DATA SEQUENCE VFGGGTKLTV L 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.610 175.510 0.166 0.000 1.280 1 N CA 0.000 53.077 53.050 0.044 0.000 0.885 1 N CB 0.000 38.411 38.487 -0.127 0.000 1.341 2 F N -1.353 118.612 119.950 0.026 0.000 2.773 2 F HA 0.775 5.303 4.527 0.000 0.000 0.314 2 F C -1.553 174.256 175.800 0.015 0.000 1.160 2 F CA -1.285 56.724 58.000 0.017 0.000 0.920 2 F CB 1.246 40.252 39.000 0.009 0.000 1.323 2 F HN 0.111 nan 8.300 nan 0.000 0.457 3 M N 2.096 121.836 119.600 0.235 0.000 2.644 3 M HA 0.618 5.099 4.480 0.001 0.000 0.316 3 M C -1.376 175.083 176.300 0.265 0.000 1.200 3 M CA -0.788 54.596 55.300 0.141 0.000 0.944 3 M CB 2.356 35.012 32.600 0.094 0.000 1.691 3 M HN 0.554 nan 8.290 nan 0.000 0.471 4 L N 1.356 122.685 121.223 0.176 0.000 2.319 4 L HA 0.454 4.794 4.340 0.001 0.000 0.281 4 L C -0.678 176.259 176.870 0.113 0.000 1.005 4 L CA -0.459 54.474 54.840 0.156 0.000 0.828 4 L CB 1.747 43.881 42.059 0.125 0.000 1.227 4 L HN 0.666 nan 8.230 nan 0.000 0.415 5 T N 2.818 117.431 114.554 0.100 0.000 2.756 5 T HA 0.343 4.693 4.350 0.001 0.000 0.290 5 T C -0.126 174.631 174.700 0.095 0.000 0.985 5 T CA -0.509 61.646 62.100 0.092 0.000 0.955 5 T CB 1.146 70.060 68.868 0.077 0.000 0.930 5 T HN 0.477 nan 8.240 nan 0.000 0.451 6 Q N 1.575 121.441 119.800 0.109 0.000 2.260 6 Q HA 0.494 4.834 4.340 0.001 0.000 0.238 6 Q C 0.550 176.605 176.000 0.091 0.000 0.948 6 Q CA -0.819 55.061 55.803 0.128 0.000 0.895 6 Q CB 0.967 29.803 28.738 0.163 0.000 1.218 6 Q HN 0.788 nan 8.270 nan 0.000 0.470 7 S N 0.166 115.907 115.700 0.069 0.000 2.600 7 S HA 0.056 4.526 4.470 0.001 0.000 0.265 7 S C 0.100 174.702 174.600 0.004 0.000 1.325 7 S CA -0.781 57.396 58.200 -0.038 0.000 1.002 7 S CB 0.188 63.308 63.200 -0.133 0.000 0.921 7 S HN 0.685 nan 8.310 nan 0.000 0.554 8 H N -0.099 119.000 119.070 0.048 0.000 2.852 8 H HA 0.278 4.834 4.556 0.001 0.000 0.362 8 H C 0.354 175.703 175.328 0.037 0.000 1.122 8 H CA -0.349 55.723 56.048 0.040 0.000 1.419 8 H CB 0.074 29.853 29.762 0.029 0.000 1.401 8 H HN 0.779 nan 8.280 nan 0.000 0.609 9 S N 1.706 117.551 115.700 0.242 0.000 2.566 9 S HA 0.208 4.679 4.470 0.001 0.000 0.280 9 S C 0.133 174.842 174.600 0.182 0.000 1.343 9 S CA -0.596 57.703 58.200 0.164 0.000 1.036 9 S CB 1.384 64.637 63.200 0.088 0.000 0.866 9 S HN 0.623 nan 8.310 nan 0.000 0.526 10 V N 1.120 121.114 119.914 0.133 0.000 2.841 10 V HA 0.709 4.830 4.120 0.001 0.000 0.310 10 V C -0.824 175.300 176.094 0.050 0.000 1.090 10 V CA -0.494 61.868 62.300 0.103 0.000 0.930 10 V CB 2.334 34.230 31.823 0.120 0.000 1.014 10 V HN 1.062 nan 8.190 nan 0.000 0.425 11 S N 4.519 120.234 115.700 0.024 0.000 2.473 11 S HA 0.813 5.284 4.470 0.001 0.000 0.307 11 S C -0.970 173.634 174.600 0.007 0.000 1.094 11 S CA -0.483 57.725 58.200 0.015 0.000 1.070 11 S CB 1.587 64.790 63.200 0.005 0.000 1.019 11 S HN 0.873 nan 8.310 nan 0.000 0.480 12 E N 0.894 121.096 120.200 0.002 0.000 2.356 12 E HA 0.524 4.874 4.350 0.001 0.000 0.275 12 E C -1.025 175.568 176.600 -0.010 0.000 0.904 12 E CA -0.498 55.896 56.400 -0.009 0.000 0.757 12 E CB 1.726 31.413 29.700 -0.023 0.000 1.232 12 E HN 0.443 nan 8.360 nan 0.000 0.442 13 S N 3.392 119.083 115.700 -0.014 0.000 2.585 13 S HA 0.372 4.842 4.470 0.001 0.000 0.273 13 S C -2.335 172.253 174.600 -0.020 0.000 1.339 13 S CA -0.884 57.308 58.200 -0.013 0.000 1.028 13 S CB 0.489 63.681 63.200 -0.013 0.000 0.906 13 S HN 0.386 nan 8.310 nan 0.000 0.528 14 P HA 0.137 nan 4.420 nan 0.000 0.264 14 P C 0.924 178.208 177.300 -0.027 0.000 1.183 14 P CA 1.039 64.128 63.100 -0.019 0.000 0.763 14 P CB 0.149 31.843 31.700 -0.009 0.000 0.807 15 G N 1.259 110.036 108.800 -0.038 0.000 2.217 15 G HA2 -0.205 3.755 3.960 0.001 0.000 0.246 15 G HA3 -0.205 3.755 3.960 0.001 0.000 0.246 15 G C 0.376 175.245 174.900 -0.052 0.000 0.990 15 G CA -0.148 44.927 45.100 -0.042 0.000 0.627 15 G HN 0.488 nan 8.290 nan 0.000 0.522 16 K N 0.475 120.843 120.400 -0.054 0.000 2.155 16 K HA 0.609 4.929 4.320 0.001 0.000 0.237 16 K C -0.062 176.487 176.600 -0.085 0.000 1.040 16 K CA 0.082 56.333 56.287 -0.059 0.000 0.912 16 K CB 0.414 32.886 32.500 -0.048 0.000 1.137 16 K HN 0.134 nan 8.250 nan 0.000 0.498 17 T N 0.493 114.994 114.554 -0.089 0.000 2.807 17 T HA 0.346 4.696 4.350 0.001 0.000 0.279 17 T C -1.006 173.622 174.700 -0.119 0.000 0.993 17 T CA -0.619 61.409 62.100 -0.119 0.000 0.970 17 T CB 1.614 70.416 68.868 -0.110 0.000 0.950 17 T HN 0.260 nan 8.240 nan 0.000 0.441 18 V N 3.255 123.073 119.914 -0.161 0.000 2.735 18 V HA 0.754 4.874 4.120 0.001 0.000 0.310 18 V C -0.783 175.191 176.094 -0.200 0.000 1.061 18 V CA -0.270 61.938 62.300 -0.154 0.000 0.913 18 V CB 2.333 34.068 31.823 -0.146 0.000 1.005 18 V HN 0.977 nan 8.190 nan 0.000 0.428 19 T N 7.572 122.026 114.554 -0.168 0.000 2.812 19 T HA 0.603 4.953 4.350 0.001 0.000 0.282 19 T C -0.761 173.829 174.700 -0.183 0.000 0.990 19 T CA -0.288 61.694 62.100 -0.197 0.000 0.960 19 T CB 1.070 69.849 68.868 -0.149 0.000 0.948 19 T HN 0.434 nan 8.240 nan 0.000 0.438 20 I N 3.495 123.915 120.570 -0.250 0.000 2.377 20 I HA 0.494 4.664 4.170 0.001 0.000 0.293 20 I C 0.757 176.832 176.117 -0.070 0.000 0.987 20 I CA -0.742 60.460 61.300 -0.163 0.000 1.185 20 I CB 1.488 39.366 38.000 -0.204 0.000 1.341 20 I HN 0.743 nan 8.210 nan 0.000 0.455 21 S N 5.038 120.781 115.700 0.072 0.000 2.664 21 S HA 0.698 5.169 4.470 0.001 0.000 0.304 21 S C -0.582 174.206 174.600 0.313 0.000 1.099 21 S CA -0.650 57.663 58.200 0.189 0.000 1.003 21 S CB 2.179 65.424 63.200 0.075 0.000 1.092 21 S HN 0.802 nan 8.310 nan 0.000 0.525 22 c N 2.451 121.228 118.600 0.296 0.000 2.620 22 c HA 0.718 5.289 4.570 0.001 0.000 0.356 22 c C -0.606 173.545 174.090 0.101 0.000 1.082 22 c CA -0.080 56.358 56.329 0.182 0.000 1.293 22 c CB -0.119 42.425 42.510 0.056 0.000 1.836 22 c HN 0.936 nan 8.230 nan 0.000 0.453 23 T N 5.359 119.958 114.554 0.075 0.000 2.771 23 T HA 0.456 4.807 4.350 0.001 0.000 0.281 23 T C -0.225 174.502 174.700 0.045 0.000 0.982 23 T CA -0.279 61.850 62.100 0.049 0.000 0.978 23 T CB 0.986 69.881 68.868 0.044 0.000 0.930 23 T HN 0.843 nan 8.240 nan 0.000 0.447 24 R N 2.163 122.664 120.500 0.003 0.000 2.308 24 R HA 0.300 4.640 4.340 0.001 0.000 0.305 24 R C 1.506 177.809 176.300 0.005 0.000 1.053 24 R CA -0.228 55.861 56.100 -0.019 0.000 0.957 24 R CB 0.501 30.668 30.300 -0.223 0.000 1.022 24 R HN 0.734 nan 8.270 nan 0.000 0.461 25 S N 1.962 117.719 115.700 0.095 0.000 2.423 25 S HA -0.053 4.418 4.470 0.001 0.000 0.231 25 S C 0.393 175.026 174.600 0.055 0.000 1.014 25 S CA 0.607 58.859 58.200 0.087 0.000 0.965 25 S CB -0.173 63.102 63.200 0.126 0.000 0.785 25 S HN 0.717 nan 8.310 nan 0.000 0.495 26 S N -1.376 114.346 115.700 0.037 0.000 2.567 26 S HA 0.663 5.133 4.470 0.001 0.000 0.270 26 S C 0.017 174.576 174.600 -0.067 0.000 1.152 26 S CA -0.427 57.778 58.200 0.009 0.000 0.835 26 S CB 0.867 64.101 63.200 0.056 0.000 1.115 26 S HN 1.794 nan 8.310 nan 0.000 0.459 27 G N 0.841 109.602 108.800 -0.064 0.000 2.855 27 G HA2 0.126 4.087 3.960 0.001 0.000 0.352 27 G HA3 0.126 4.087 3.960 0.001 0.000 0.352 27 G C -0.185 174.619 174.900 -0.160 0.000 1.415 27 G CA -0.246 44.787 45.100 -0.112 0.000 0.871 27 G HN 1.973 nan 8.290 nan 0.000 0.543 28 S N -0.877 114.728 115.700 -0.159 0.000 2.457 28 S HA 0.461 4.932 4.470 0.001 0.000 0.289 28 S C 1.609 176.092 174.600 -0.196 0.000 1.163 28 S CA 0.249 58.362 58.200 -0.144 0.000 1.078 28 S CB 1.083 64.224 63.200 -0.100 0.000 0.987 28 S HN 1.527 nan 8.310 nan 0.000 0.482 29 I N 5.805 126.270 120.570 -0.176 0.000 2.248 29 I HA -0.120 4.050 4.170 0.001 0.000 0.248 29 I C 2.111 178.155 176.117 -0.122 0.000 1.107 29 I CA 2.165 63.364 61.300 -0.167 0.000 1.373 29 I CB -0.354 37.591 38.000 -0.093 0.000 1.055 29 I HN 0.812 nan 8.210 nan 0.000 0.418 30 A N -1.369 121.392 122.820 -0.098 0.000 2.235 30 A HA -0.001 4.319 4.320 0.001 0.000 0.208 30 A C 2.282 179.791 177.584 -0.125 0.000 1.172 30 A CA 1.190 53.175 52.037 -0.087 0.000 0.786 30 A CB -0.617 18.346 19.000 -0.062 0.000 0.804 30 A HN 0.427 nan 8.150 nan 0.000 0.479 31 S N 0.435 116.054 115.700 -0.134 0.000 2.489 31 S HA 0.053 4.523 4.470 0.001 0.000 0.228 31 S C 0.512 175.023 174.600 -0.147 0.000 0.995 31 S CA 0.192 58.311 58.200 -0.134 0.000 0.934 31 S CB -0.086 63.047 63.200 -0.113 0.000 0.771 31 S HN 0.678 nan 8.310 nan 0.000 0.522 32 N N -0.019 118.602 118.700 -0.131 0.000 2.277 32 N HA 0.269 5.009 4.740 0.001 0.000 0.286 32 N C -1.702 173.800 175.510 -0.013 0.000 1.140 32 N CA -0.487 52.527 53.050 -0.060 0.000 0.799 32 N CB 1.062 39.616 38.487 0.111 0.000 1.596 32 N HN 0.010 nan 8.380 nan 0.000 0.473 33 Y N 0.470 120.856 120.300 0.144 0.000 2.578 33 Y HA 0.069 4.619 4.550 0.000 0.000 0.339 33 Y C 0.777 176.734 175.900 0.096 0.000 1.231 33 Y CA 0.087 58.263 58.100 0.126 0.000 1.461 33 Y CB 0.517 39.077 38.460 0.167 0.000 1.323 33 Y HN 0.100 nan 8.280 nan 0.000 0.590 34 V N 4.250 124.310 119.914 0.243 0.000 2.435 34 V HA 0.376 4.496 4.120 0.001 0.000 0.290 34 V C -0.511 175.578 176.094 -0.009 0.000 1.030 34 V CA -0.852 61.468 62.300 0.033 0.000 0.881 34 V CB 1.551 33.361 31.823 -0.022 0.000 0.983 34 V HN 0.606 nan 8.190 nan 0.000 0.445 35 Q N 2.555 122.256 119.800 -0.166 0.000 2.345 35 Q HA 0.597 4.938 4.340 0.001 0.000 0.268 35 Q C -1.496 174.278 176.000 -0.377 0.000 1.054 35 Q CA -0.245 55.447 55.803 -0.186 0.000 0.835 35 Q CB 2.297 30.907 28.738 -0.214 0.000 1.339 35 Q HN 0.686 nan 8.270 nan 0.000 0.447 36 W N 1.518 122.699 121.300 -0.199 0.000 2.702 36 W HA 0.573 5.233 4.660 0.000 0.000 0.331 36 W C -1.031 175.346 176.519 -0.237 0.000 1.049 36 W CA -0.412 56.899 57.345 -0.057 0.000 1.230 36 W CB 1.124 30.630 29.460 0.076 0.000 1.408 36 W HN 0.499 nan 8.180 nan 0.000 0.492 37 Y N 1.307 121.908 120.300 0.503 0.000 2.393 37 Y HA 0.333 4.883 4.550 0.001 0.000 0.341 37 Y C 0.143 176.240 175.900 0.327 0.000 0.988 37 Y CA -1.293 57.028 58.100 0.368 0.000 1.078 37 Y CB 1.883 40.558 38.460 0.357 0.000 1.203 37 Y HN 0.294 nan 8.280 nan 0.000 0.453 38 Q N 3.048 123.013 119.800 0.275 0.000 2.278 38 Q HA 0.277 4.618 4.340 0.001 0.000 0.257 38 Q C -1.174 174.820 176.000 -0.009 0.000 0.928 38 Q CA -0.714 55.037 55.803 -0.086 0.000 0.932 38 Q CB 1.204 29.901 28.738 -0.068 0.000 1.221 38 Q HN 0.770 nan 8.270 nan 0.000 0.434 39 Q N 4.291 124.036 119.800 -0.093 0.000 2.401 39 Q HA 0.276 4.616 4.340 0.001 0.000 0.260 39 Q C -0.989 174.980 176.000 -0.051 0.000 1.034 39 Q CA -0.825 54.981 55.803 0.006 0.000 0.737 39 Q CB 0.777 29.598 28.738 0.139 0.000 1.227 39 Q HN 0.529 nan 8.270 nan 0.000 0.488 40 R N 2.914 123.393 120.500 -0.035 0.000 2.641 40 R HA 0.278 4.618 4.340 0.001 0.000 0.269 40 R C -2.402 173.895 176.300 -0.004 0.000 1.074 40 R CA -2.256 53.831 56.100 -0.021 0.000 1.133 40 R CB -0.577 29.724 30.300 0.001 0.000 1.029 40 R HN 0.522 nan 8.270 nan 0.000 0.488 41 P HA -0.027 nan 4.420 nan 0.000 0.261 41 P C 0.506 177.809 177.300 0.005 0.000 1.183 41 P CA 1.091 64.196 63.100 0.008 0.000 0.761 41 P CB 0.291 31.998 31.700 0.012 0.000 0.785 42 G N 1.490 110.292 108.800 0.002 0.000 2.168 42 G HA2 -0.238 3.722 3.960 0.001 0.000 0.257 42 G HA3 -0.238 3.722 3.960 0.001 0.000 0.257 42 G C 0.387 175.283 174.900 -0.006 0.000 0.997 42 G CA 0.406 45.504 45.100 -0.003 0.000 0.708 42 G HN 0.744 nan 8.290 nan 0.000 0.520 43 S N -1.309 114.388 115.700 -0.006 0.000 2.745 43 S HA 0.849 5.319 4.470 0.001 0.000 0.306 43 S C 0.611 175.201 174.600 -0.016 0.000 1.137 43 S CA 0.508 58.703 58.200 -0.008 0.000 0.900 43 S CB 1.384 64.584 63.200 -0.000 0.000 1.176 43 S HN 1.320 nan 8.310 nan 0.000 0.520 44 S N 1.566 117.256 115.700 -0.017 0.000 2.652 44 S HA 0.627 5.097 4.470 0.001 0.000 0.270 44 S C -2.934 171.660 174.600 -0.010 0.000 1.243 44 S CA -1.223 56.957 58.200 -0.032 0.000 0.999 44 S CB 0.286 63.468 63.200 -0.030 0.000 0.973 44 S HN 0.514 nan 8.310 nan 0.000 0.544 45 P HA 0.291 nan 4.420 nan 0.000 0.271 45 P C -0.411 176.979 177.300 0.149 0.000 1.216 45 P CA -0.142 62.989 63.100 0.052 0.000 0.771 45 P CB 0.574 32.206 31.700 -0.113 0.000 0.864 46 T N -1.147 113.551 114.554 0.240 0.000 2.893 46 T HA 0.428 4.778 4.350 0.001 0.000 0.293 46 T C -0.304 174.564 174.700 0.280 0.000 1.027 46 T CA -0.699 61.534 62.100 0.223 0.000 0.988 46 T CB 0.500 69.424 68.868 0.093 0.000 1.043 46 T HN 0.106 nan 8.240 nan 0.000 0.461 47 T N 2.687 117.360 114.554 0.199 0.000 2.834 47 T HA 0.317 4.667 4.350 0.001 0.000 0.298 47 T C 1.686 176.376 174.700 -0.016 0.000 0.966 47 T CA -0.098 61.995 62.100 -0.012 0.000 1.141 47 T CB 0.769 69.625 68.868 -0.020 0.000 0.905 47 T HN 0.841 nan 8.240 nan 0.000 0.535 48 V N 1.177 121.073 119.914 -0.031 0.000 3.379 48 V HA 0.459 4.580 4.120 0.001 0.000 0.249 48 V C 0.402 176.493 176.094 -0.005 0.000 1.184 48 V CA 0.317 62.552 62.300 -0.108 0.000 1.106 48 V CB 0.097 31.749 31.823 -0.284 0.000 0.826 48 V HN 0.622 nan 8.190 nan 0.000 0.465 49 I N 1.675 122.297 120.570 0.088 0.000 2.619 49 I HA 0.561 4.731 4.170 0.001 0.000 0.292 49 I C -0.999 175.195 176.117 0.129 0.000 1.100 49 I CA -0.715 60.654 61.300 0.114 0.000 1.043 49 I CB 2.024 40.160 38.000 0.226 0.000 1.239 49 I HN 0.488 nan 8.210 nan 0.000 0.420 50 Y N 1.761 122.046 120.300 -0.026 0.000 2.605 50 Y HA 0.589 5.139 4.550 0.000 0.000 0.343 50 Y C 0.212 176.053 175.900 -0.097 0.000 1.036 50 Y CA -1.202 56.857 58.100 -0.069 0.000 1.065 50 Y CB 1.070 39.477 38.460 -0.088 0.000 1.288 50 Y HN 0.672 nan 8.280 nan 0.000 0.481 51 E N 2.337 122.471 120.200 -0.110 0.000 2.269 51 E HA -0.314 4.037 4.350 0.001 0.000 0.223 51 E C -0.505 176.000 176.600 -0.158 0.000 1.244 51 E CA 1.005 57.095 56.400 -0.517 0.000 0.713 51 E CB -1.201 28.022 29.700 -0.796 0.000 1.178 51 E HN 0.869 nan 8.360 nan 0.000 0.370 52 D N -1.872 118.571 120.400 0.071 0.000 3.429 52 D HA -0.256 4.384 4.640 0.001 0.000 0.200 52 D C 0.854 177.208 176.300 0.089 0.000 1.351 52 D CA 2.294 56.381 54.000 0.145 0.000 2.227 52 D CB -1.366 39.546 40.800 0.186 0.000 1.277 52 D HN 0.577 nan 8.370 nan 0.000 0.455 53 N N -0.114 118.563 118.700 -0.039 0.000 2.082 53 N HA -0.016 4.725 4.740 0.001 0.000 0.228 53 N C -0.427 174.984 175.510 -0.166 0.000 1.341 53 N CA 0.006 53.021 53.050 -0.058 0.000 0.873 53 N CB 0.161 38.633 38.487 -0.024 0.000 1.137 53 N HN 0.087 nan 8.380 nan 0.000 0.505 54 Q N 1.331 120.904 119.800 -0.378 0.000 2.296 54 Q HA 0.223 4.563 4.340 0.001 0.000 0.262 54 Q C -0.205 175.529 176.000 -0.442 0.000 0.981 54 Q CA 0.290 55.745 55.803 -0.579 0.000 0.905 54 Q CB 1.415 29.411 28.738 -1.235 0.000 1.186 54 Q HN 0.283 nan 8.270 nan 0.000 0.399 55 R N 3.300 123.705 120.500 -0.158 0.000 2.297 55 R HA 0.372 4.712 4.340 0.001 0.000 0.308 55 R C -2.085 174.309 176.300 0.156 0.000 1.029 55 R CA -1.665 54.439 56.100 0.007 0.000 0.929 55 R CB 0.318 30.632 30.300 0.023 0.000 1.046 55 R HN 0.352 nan 8.270 nan 0.000 0.461 56 P HA 0.004 nan 4.420 nan 0.000 0.270 56 P C -0.646 176.711 177.300 0.096 0.000 1.223 56 P CA -0.071 63.151 63.100 0.205 0.000 0.785 56 P CB 0.599 32.358 31.700 0.098 0.000 0.923 57 S N 0.920 116.661 115.700 0.069 0.000 2.552 57 S HA 0.304 4.774 4.470 0.001 0.000 0.289 57 S C 1.535 176.152 174.600 0.029 0.000 1.304 57 S CA 0.956 59.182 58.200 0.043 0.000 1.063 57 S CB -0.560 62.658 63.200 0.031 0.000 0.848 57 S HN 0.936 nan 8.310 nan 0.000 0.499 58 G N 1.453 110.270 108.800 0.028 0.000 2.199 58 G HA2 -0.250 3.711 3.960 0.001 0.000 0.254 58 G HA3 -0.250 3.711 3.960 0.001 0.000 0.254 58 G C 0.077 174.986 174.900 0.016 0.000 0.982 58 G CA -0.018 45.096 45.100 0.022 0.000 0.632 58 G HN 0.756 nan 8.290 nan 0.000 0.529 59 V N 3.774 123.692 119.914 0.007 0.000 2.406 59 V HA 0.468 4.588 4.120 0.001 0.000 0.272 59 V C -1.017 175.114 176.094 0.063 0.000 1.043 59 V CA -1.266 61.019 62.300 -0.025 0.000 0.915 59 V CB 1.302 33.063 31.823 -0.103 0.000 0.988 59 V HN 0.268 nan 8.190 nan 0.000 0.466 60 P HA 0.138 nan 4.420 nan 0.000 0.272 60 P C 0.021 177.445 177.300 0.208 0.000 1.230 60 P CA -0.270 62.937 63.100 0.178 0.000 0.788 60 P CB 0.699 32.525 31.700 0.211 0.000 0.949 61 D N 1.185 121.653 120.400 0.113 0.000 2.378 61 D HA -0.110 4.530 4.640 0.001 0.000 0.227 61 D C 1.174 177.503 176.300 0.049 0.000 1.012 61 D CA 0.588 54.635 54.000 0.078 0.000 0.905 61 D CB -0.398 40.424 40.800 0.036 0.000 0.895 61 D HN 0.327 nan 8.370 nan 0.000 0.532 62 R N -0.652 119.876 120.500 0.046 0.000 2.189 62 R HA 0.044 4.384 4.340 0.001 0.000 0.223 62 R C 0.078 176.244 176.300 -0.222 0.000 1.092 62 R CA 0.390 56.423 56.100 -0.111 0.000 0.989 62 R CB -0.213 29.969 30.300 -0.197 0.000 0.876 62 R HN 0.178 nan 8.270 nan 0.000 0.457 63 F N 0.976 120.887 119.950 -0.064 0.000 2.411 63 F HA 0.187 4.715 4.527 0.000 0.000 0.350 63 F C 0.524 176.261 175.800 -0.105 0.000 1.114 63 F CA -0.451 57.491 58.000 -0.098 0.000 1.135 63 F CB 1.509 40.473 39.000 -0.059 0.000 1.120 63 F HN -0.132 nan 8.300 nan 0.000 0.495 64 S N 1.398 117.093 115.700 -0.008 0.000 2.546 64 S HA 0.876 5.347 4.470 0.001 0.000 0.274 64 S C -0.632 173.905 174.600 -0.106 0.000 1.121 64 S CA -0.912 57.263 58.200 -0.041 0.000 0.887 64 S CB 1.627 64.793 63.200 -0.056 0.000 1.094 64 S HN 0.882 nan 8.310 nan 0.000 0.474 65 G N 0.708 109.472 108.800 -0.060 0.000 2.432 65 G HA2 0.724 4.685 3.960 0.001 0.000 0.331 65 G HA3 0.724 4.685 3.960 0.001 0.000 0.331 65 G C -0.551 174.358 174.900 0.015 0.000 1.170 65 G CA -0.592 44.489 45.100 -0.032 0.000 0.943 65 G HN 1.493 nan 8.290 nan 0.000 0.483 66 S N -0.126 115.606 115.700 0.054 0.000 2.638 66 S HA 0.762 5.233 4.470 0.001 0.000 0.274 66 S C -1.156 173.506 174.600 0.104 0.000 1.157 66 S CA -0.886 57.347 58.200 0.055 0.000 0.826 66 S CB 1.950 65.157 63.200 0.012 0.000 1.139 66 S HN 0.481 nan 8.310 nan 0.000 0.474 67 I N 1.533 122.148 120.570 0.075 0.000 2.545 67 I HA 0.512 4.682 4.170 0.001 0.000 0.292 67 I C -1.264 174.878 176.117 0.041 0.000 1.040 67 I CA -0.264 61.080 61.300 0.073 0.000 1.068 67 I CB 1.857 39.894 38.000 0.063 0.000 1.251 67 I HN 0.870 nan 8.210 nan 0.000 0.424 68 D N 3.176 123.598 120.400 0.036 0.000 2.446 68 D HA 0.311 4.951 4.640 0.001 0.000 0.251 68 D C 0.697 177.002 176.300 0.007 0.000 1.137 68 D CA -0.118 53.892 54.000 0.018 0.000 0.890 68 D CB 1.348 42.159 40.800 0.017 0.000 1.071 68 D HN 0.325 nan 8.370 nan 0.000 0.528 69 S N 1.070 116.770 115.700 -0.001 0.000 2.399 69 S HA -0.157 4.313 4.470 0.001 0.000 0.231 69 S C 1.959 176.551 174.600 -0.013 0.000 1.022 69 S CA 1.383 59.575 58.200 -0.012 0.000 0.983 69 S CB -0.009 63.181 63.200 -0.016 0.000 0.803 69 S HN 0.669 nan 8.310 nan 0.000 0.480 70 S N 1.508 117.203 115.700 -0.007 0.000 2.423 70 S HA -0.045 4.425 4.470 0.001 0.000 0.231 70 S C 1.659 176.256 174.600 -0.006 0.000 1.014 70 S CA 1.095 59.290 58.200 -0.007 0.000 0.965 70 S CB -0.351 62.846 63.200 -0.005 0.000 0.785 70 S HN 0.546 nan 8.310 nan 0.000 0.495 71 S N 0.569 116.268 115.700 -0.002 0.000 2.557 71 S HA 0.267 4.737 4.470 0.001 0.000 0.223 71 S C 0.479 175.079 174.600 -0.001 0.000 0.969 71 S CA 0.003 58.203 58.200 0.001 0.000 0.927 71 S CB -0.699 62.505 63.200 0.006 0.000 0.806 71 S HN 0.432 nan 8.310 nan 0.000 0.489 72 N N 1.710 120.404 118.700 -0.010 0.000 2.727 72 N HA -0.175 4.565 4.740 0.001 0.000 0.249 72 N C -0.552 174.950 175.510 -0.013 0.000 1.048 72 N CA 0.906 53.941 53.050 -0.024 0.000 0.714 72 N CB -1.493 36.972 38.487 -0.037 0.000 0.959 72 N HN 0.854 nan 8.380 nan 0.000 0.544 73 S N -1.966 113.742 115.700 0.012 0.000 2.599 73 S HA 0.914 5.384 4.470 0.001 0.000 0.287 73 S C -0.289 174.359 174.600 0.080 0.000 1.105 73 S CA -0.363 57.864 58.200 0.046 0.000 0.899 73 S CB 2.426 65.659 63.200 0.056 0.000 1.100 73 S HN 0.540 nan 8.310 nan 0.000 0.482 74 A N 1.146 124.054 122.820 0.147 0.000 2.330 74 A HA 0.901 5.221 4.320 0.001 0.000 0.329 74 A C -0.202 177.624 177.584 0.402 0.000 1.135 74 A CA -0.761 51.435 52.037 0.266 0.000 0.817 74 A CB 1.407 20.582 19.000 0.291 0.000 1.269 74 A HN 0.851 nan 8.150 nan 0.000 0.469 75 S N -0.328 115.563 115.700 0.319 0.000 2.541 75 S HA 0.608 5.078 4.470 0.001 0.000 0.280 75 S C -1.379 173.050 174.600 -0.285 0.000 1.112 75 S CA -0.401 57.845 58.200 0.076 0.000 0.925 75 S CB 1.497 64.686 63.200 -0.019 0.000 1.067 75 S HN 0.868 nan 8.310 nan 0.000 0.479 76 L N 2.782 123.505 121.223 -0.833 0.000 2.325 76 L HA 0.695 5.036 4.340 0.001 0.000 0.281 76 L C -0.670 175.851 176.870 -0.582 0.000 1.004 76 L CA 0.322 54.547 54.840 -1.025 0.000 0.823 76 L CB 1.470 42.465 42.059 -1.773 0.000 1.236 76 L HN 0.612 nan 8.230 nan 0.000 0.415 77 T N 6.452 120.769 114.554 -0.396 0.000 2.797 77 T HA 0.636 4.987 4.350 0.001 0.000 0.279 77 T C -0.312 174.174 174.700 -0.358 0.000 0.991 77 T CA -0.115 61.795 62.100 -0.317 0.000 0.979 77 T CB 0.967 69.706 68.868 -0.215 0.000 0.943 77 T HN 0.440 nan 8.240 nan 0.000 0.444 78 I N 2.706 123.030 120.570 -0.411 0.000 2.411 78 I HA 0.331 4.501 4.170 0.001 0.000 0.284 78 I C 0.263 176.157 176.117 -0.373 0.000 1.012 78 I CA -0.584 60.385 61.300 -0.552 0.000 1.119 78 I CB 1.635 39.212 38.000 -0.705 0.000 1.261 78 I HN 0.539 nan 8.210 nan 0.000 0.448 79 S N 3.359 118.871 115.700 -0.314 0.000 2.693 79 S HA 0.543 5.013 4.470 0.001 0.000 0.276 79 S C 0.926 175.412 174.600 -0.190 0.000 1.192 79 S CA -0.130 57.947 58.200 -0.205 0.000 0.994 79 S CB 1.476 64.587 63.200 -0.148 0.000 1.012 79 S HN 1.041 nan 8.310 nan 0.000 0.550 80 G N 0.941 109.665 108.800 -0.128 0.000 2.395 80 G HA2 -0.240 3.720 3.960 0.001 0.000 0.300 80 G HA3 -0.240 3.720 3.960 0.001 0.000 0.300 80 G C -0.029 174.807 174.900 -0.107 0.000 0.998 80 G CA -0.127 44.915 45.100 -0.097 0.000 1.046 80 G HN 0.612 nan 8.290 nan 0.000 0.513 81 L N -0.797 120.353 121.223 -0.121 0.000 2.653 81 L HA 0.023 4.364 4.340 0.001 0.000 0.288 81 L C 1.096 177.932 176.870 -0.056 0.000 1.243 81 L CA 1.091 55.864 54.840 -0.112 0.000 0.906 81 L CB 0.235 42.240 42.059 -0.091 0.000 1.154 81 L HN 0.334 nan 8.230 nan 0.000 0.498 82 K N 0.696 121.078 120.400 -0.031 0.000 2.281 82 K HA 0.245 4.565 4.320 0.001 0.000 0.242 82 K C 1.043 177.663 176.600 0.033 0.000 0.971 82 K CA -0.277 56.015 56.287 0.009 0.000 0.834 82 K CB 1.932 34.450 32.500 0.029 0.000 1.181 82 K HN 0.665 nan 8.250 nan 0.000 0.435 83 T N -1.589 112.985 114.554 0.033 0.000 2.778 83 T HA -0.169 4.181 4.350 0.001 0.000 0.269 83 T C 1.179 175.916 174.700 0.063 0.000 1.050 83 T CA 1.457 63.582 62.100 0.041 0.000 1.137 83 T CB -0.145 68.742 68.868 0.032 0.000 0.860 83 T HN 0.537 nan 8.240 nan 0.000 0.468 84 E N 1.513 121.757 120.200 0.073 0.000 2.333 84 E HA -0.046 4.304 4.350 0.001 0.000 0.198 84 E C 1.679 178.366 176.600 0.144 0.000 1.007 84 E CA 0.934 57.390 56.400 0.094 0.000 0.845 84 E CB -0.333 29.424 29.700 0.095 0.000 0.766 84 E HN 0.629 nan 8.360 nan 0.000 0.507 85 D N 0.499 120.998 120.400 0.166 0.000 2.355 85 D HA -0.073 4.568 4.640 0.001 0.000 0.218 85 D C 0.217 176.686 176.300 0.281 0.000 1.004 85 D CA 0.210 54.376 54.000 0.277 0.000 0.880 85 D CB -0.165 40.752 40.800 0.195 0.000 0.911 85 D HN 0.306 nan 8.370 nan 0.000 0.528 86 E N 0.851 121.150 120.200 0.166 0.000 2.406 86 E HA 0.273 4.623 4.350 0.001 0.000 0.258 86 E C -0.685 175.976 176.600 0.102 0.000 1.043 86 E CA -0.204 56.279 56.400 0.138 0.000 0.929 86 E CB 0.296 30.045 29.700 0.082 0.000 0.969 86 E HN 0.104 nan 8.360 nan 0.000 0.462 87 A N 4.630 127.505 122.820 0.091 0.000 2.544 87 A HA 0.282 4.602 4.320 0.001 0.000 0.291 87 A C -1.623 175.887 177.584 -0.122 0.000 1.055 87 A CA -0.958 51.020 52.037 -0.098 0.000 0.651 87 A CB 1.142 19.930 19.000 -0.355 0.000 1.296 87 A HN 0.622 nan 8.150 nan 0.000 0.431 88 D N 0.396 120.687 120.400 -0.182 0.000 2.256 88 D HA 0.544 5.184 4.640 0.001 0.000 0.250 88 D C -1.316 174.744 176.300 -0.399 0.000 1.093 88 D CA 0.930 54.813 54.000 -0.194 0.000 0.882 88 D CB 0.830 41.549 40.800 -0.134 0.000 1.185 88 D HN 0.359 nan 8.370 nan 0.000 0.437 89 Y N 1.146 121.352 120.300 -0.158 0.000 2.364 89 Y HA 0.331 4.881 4.550 0.000 0.000 0.340 89 Y C -0.507 175.331 175.900 -0.103 0.000 0.975 89 Y CA -0.809 57.316 58.100 0.043 0.000 1.089 89 Y CB 1.269 39.840 38.460 0.184 0.000 1.192 89 Y HN 0.232 nan 8.280 nan 0.000 0.454 90 Y N 1.621 122.246 120.300 0.543 0.000 2.376 90 Y HA 0.446 4.996 4.550 0.000 0.000 0.340 90 Y C 0.043 176.151 175.900 0.347 0.000 0.965 90 Y CA -1.040 57.328 58.100 0.448 0.000 1.078 90 Y CB 1.410 40.137 38.460 0.445 0.000 1.193 90 Y HN 0.656 nan 8.280 nan 0.000 0.452 91 c N 4.309 122.930 118.600 0.036 0.000 2.534 91 c HA 0.610 5.181 4.570 0.001 0.000 0.385 91 c C -0.483 173.477 174.090 -0.217 0.000 1.264 91 c CA 0.011 55.965 56.329 -0.624 0.000 2.342 91 c CB 0.579 42.510 42.510 -0.965 0.000 2.564 91 c HN 0.872 nan 8.230 nan 0.000 0.603 92 Q N 3.373 122.951 119.800 -0.369 0.000 2.352 92 Q HA 0.489 4.829 4.340 0.001 0.000 0.270 92 Q C -1.299 174.467 176.000 -0.389 0.000 1.006 92 Q CA -0.086 55.447 55.803 -0.450 0.000 0.880 92 Q CB 2.131 30.496 28.738 -0.621 0.000 1.392 92 Q HN 0.903 nan 8.270 nan 0.000 0.401 93 S N 2.078 117.555 115.700 -0.372 0.000 2.973 93 S HA 0.839 5.309 4.470 0.001 0.000 0.317 93 S C -1.835 172.527 174.600 -0.397 0.000 1.196 93 S CA -0.207 57.841 58.200 -0.254 0.000 0.894 93 S CB 0.981 64.217 63.200 0.059 0.000 1.292 93 S HN 0.495 nan 8.310 nan 0.000 0.614 94 Y N 0.974 121.397 120.300 0.205 0.000 2.553 94 Y HA 0.427 4.978 4.550 0.001 0.000 0.347 94 Y C -0.272 175.799 175.900 0.286 0.000 1.019 94 Y CA -0.951 57.237 58.100 0.146 0.000 1.032 94 Y CB 1.247 39.755 38.460 0.081 0.000 1.284 94 Y HN 0.814 nan 8.280 nan 0.000 0.466 95 D N -1.305 119.298 120.400 0.339 0.000 2.529 95 D HA 0.237 4.877 4.640 0.001 0.000 0.273 95 D C 0.908 177.298 176.300 0.150 0.000 1.197 95 D CA -0.322 53.875 54.000 0.328 0.000 1.070 95 D CB 0.601 41.511 40.800 0.183 0.000 1.134 95 D HN 0.388 nan 8.370 nan 0.000 0.590 96 S N -1.401 114.352 115.700 0.089 0.000 2.515 96 S HA -0.072 4.398 4.470 0.001 0.000 0.231 96 S C 1.318 175.874 174.600 -0.073 0.000 0.987 96 S CA 0.315 58.521 58.200 0.010 0.000 0.936 96 S CB -0.558 62.650 63.200 0.013 0.000 0.766 96 S HN 0.343 nan 8.310 nan 0.000 0.528 97 S N 2.102 117.701 115.700 -0.170 0.000 2.593 97 S HA 0.218 4.688 4.470 0.001 0.000 0.217 97 S C 0.261 174.607 174.600 -0.423 0.000 0.966 97 S CA -0.138 57.836 58.200 -0.377 0.000 0.914 97 S CB -0.367 62.395 63.200 -0.730 0.000 0.776 97 S HN 0.558 nan 8.310 nan 0.000 0.523 98 N N 1.255 119.838 118.700 -0.194 0.000 2.800 98 N HA -0.167 4.573 4.740 0.001 0.000 0.250 98 N C -0.622 174.958 175.510 0.116 0.000 1.078 98 N CA 0.646 53.660 53.050 -0.060 0.000 0.804 98 N CB -1.917 36.494 38.487 -0.127 0.000 1.135 98 N HN 0.661 nan 8.380 nan 0.000 0.565 99 H N -0.616 118.536 119.070 0.137 0.000 2.764 99 H HA 0.316 4.872 4.556 0.001 0.000 0.341 99 H C 0.495 175.876 175.328 0.088 0.000 1.072 99 H CA -0.599 55.504 56.048 0.092 0.000 1.444 99 H CB 0.909 30.679 29.762 0.013 0.000 1.458 99 H HN -0.155 nan 8.280 nan 0.000 0.572 100 V N 4.523 124.532 119.914 0.158 0.000 2.614 100 V HA 0.044 4.165 4.120 0.001 0.000 0.291 100 V C 0.102 176.087 176.094 -0.181 0.000 1.049 100 V CA -0.189 62.046 62.300 -0.109 0.000 1.038 100 V CB 1.074 32.825 31.823 -0.120 0.000 0.980 100 V HN 0.437 nan 8.190 nan 0.000 0.481 101 V N 5.666 125.378 119.914 -0.337 0.000 2.444 101 V HA 0.475 4.596 4.120 0.001 0.000 0.294 101 V C -0.552 175.354 176.094 -0.315 0.000 1.022 101 V CA -0.503 61.607 62.300 -0.317 0.000 0.850 101 V CB 1.512 32.990 31.823 -0.575 0.000 0.992 101 V HN 0.641 nan 8.190 nan 0.000 0.426 102 F N 2.222 122.094 119.950 -0.131 0.000 2.422 102 F HA 0.693 5.220 4.527 0.001 0.000 0.333 102 F C 1.204 177.000 175.800 -0.005 0.000 1.095 102 F CA -0.080 57.877 58.000 -0.072 0.000 1.038 102 F CB 1.658 40.589 39.000 -0.115 0.000 1.156 102 F HN 0.617 nan 8.300 nan 0.000 0.483 103 G N 0.970 109.927 108.800 0.262 0.000 2.667 103 G HA2 0.316 4.276 3.960 0.001 0.000 0.250 103 G HA3 0.316 4.276 3.960 0.001 0.000 0.250 103 G C 0.972 176.069 174.900 0.327 0.000 1.212 103 G CA -0.184 45.056 45.100 0.234 0.000 0.874 103 G HN 0.938 nan 8.290 nan 0.000 0.561 104 G N -1.196 107.745 108.800 0.236 0.000 2.920 104 G HA2 0.497 4.457 3.960 0.001 0.000 0.208 104 G HA3 0.497 4.457 3.960 0.001 0.000 0.208 104 G C 0.964 176.022 174.900 0.263 0.000 1.159 104 G CA 0.871 46.106 45.100 0.225 0.000 0.784 104 G HN 1.958 nan 8.290 nan 0.000 0.535 105 G N -1.574 107.346 108.800 0.201 0.000 2.692 105 G HA2 0.153 4.113 3.960 0.001 0.000 0.686 105 G HA3 0.153 4.113 3.960 0.001 0.000 0.686 105 G C -0.594 174.265 174.900 -0.068 0.000 1.243 105 G CA -0.357 44.620 45.100 -0.206 0.000 0.782 105 G HN 0.653 nan 8.290 nan 0.000 0.625 106 T N 1.381 115.884 114.554 -0.084 0.000 2.937 106 T HA 0.526 4.877 4.350 0.001 0.000 0.297 106 T C -0.010 174.732 174.700 0.071 0.000 0.991 106 T CA -0.610 61.524 62.100 0.057 0.000 0.990 106 T CB 1.706 70.655 68.868 0.136 0.000 0.991 106 T HN 0.796 nan 8.240 nan 0.000 0.440 107 K N 3.109 123.550 120.400 0.070 0.000 2.312 107 K HA 0.501 4.821 4.320 0.001 0.000 0.287 107 K C -0.861 175.815 176.600 0.127 0.000 1.062 107 K CA -0.741 55.596 56.287 0.084 0.000 0.934 107 K CB 0.284 32.816 32.500 0.054 0.000 1.027 107 K HN 0.381 nan 8.250 nan 0.000 0.478 108 L N 4.646 125.980 121.223 0.186 0.000 2.276 108 L HA 0.441 4.781 4.340 0.001 0.000 0.286 108 L C -1.058 175.886 176.870 0.125 0.000 1.024 108 L CA 0.273 55.213 54.840 0.166 0.000 0.826 108 L CB 1.282 43.485 42.059 0.241 0.000 1.211 108 L HN 0.701 nan 8.230 nan 0.000 0.422 109 T N 4.697 119.297 114.554 0.077 0.000 2.767 109 T HA 0.477 4.827 4.350 0.001 0.000 0.284 109 T C -0.329 174.397 174.700 0.043 0.000 0.973 109 T CA -0.347 61.786 62.100 0.055 0.000 0.996 109 T CB 1.248 70.138 68.868 0.037 0.000 0.927 109 T HN 0.324 nan 8.240 nan 0.000 0.456 110 V N 5.844 125.784 119.914 0.042 0.000 2.364 110 V HA 0.307 4.427 4.120 0.001 0.000 0.272 110 V C 0.627 176.733 176.094 0.019 0.000 1.036 110 V CA -0.705 61.612 62.300 0.028 0.000 0.880 110 V CB 0.466 32.309 31.823 0.033 0.000 0.991 110 V HN 0.748 nan 8.190 nan 0.000 0.460 111 L N 0.000 121.229 121.223 0.010 0.000 2.949 111 L HA 0.000 4.340 4.340 0.001 0.000 0.249 111 L CA 0.000 54.844 54.840 0.007 0.000 0.813 111 L CB 0.000 42.060 42.059 0.002 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502