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 1brs_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.549 177.584 -0.059 0.000 1.274 1 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 1 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 2 Q N 0.667 120.427 119.800 -0.067 0.000 2.377 2 Q HA 0.553 4.890 4.340 -0.005 0.000 0.249 2 Q C -1.007 174.929 176.000 -0.106 0.000 1.005 2 Q CA -0.337 55.420 55.803 -0.075 0.000 0.912 2 Q CB 1.532 30.229 28.738 -0.069 0.000 1.223 2 Q HN 0.486 nan 8.270 nan 0.000 0.459 3 V N 4.275 124.125 119.914 -0.106 0.000 2.841 3 V HA 0.540 4.657 4.120 -0.005 0.000 0.310 3 V C -0.535 175.488 176.094 -0.117 0.000 1.090 3 V CA -0.688 61.530 62.300 -0.137 0.000 0.930 3 V CB 2.318 34.064 31.823 -0.129 0.000 1.014 3 V HN 0.644 nan 8.190 nan 0.000 0.425 4 I N 4.717 125.204 120.570 -0.138 0.000 2.517 4 I HA 0.417 4.584 4.170 -0.005 0.000 0.280 4 I C -0.276 175.811 176.117 -0.050 0.000 1.061 4 I CA -0.215 61.033 61.300 -0.087 0.000 1.091 4 I CB 1.764 39.694 38.000 -0.116 0.000 1.205 4 I HN 0.806 nan 8.210 nan 0.000 0.459 5 N N 3.015 121.694 118.700 -0.034 0.000 2.232 5 N HA 0.038 4.775 4.740 -0.005 0.000 0.240 5 N C -0.090 175.396 175.510 -0.040 0.000 1.307 5 N CA -0.328 52.719 53.050 -0.004 0.000 0.859 5 N CB 0.410 38.853 38.487 -0.072 0.000 1.260 5 N HN 0.497 nan 8.380 nan 0.000 0.501 6 T N -2.999 111.538 114.554 -0.029 0.000 2.934 6 T HA 0.431 4.778 4.350 -0.005 0.000 0.283 6 T C 0.980 175.667 174.700 -0.022 0.000 1.005 6 T CA -0.577 61.484 62.100 -0.066 0.000 1.041 6 T CB 0.646 69.519 68.868 0.009 0.000 1.042 6 T HN -0.144 nan 8.240 nan 0.000 0.505 7 F N 0.967 120.960 119.950 0.073 0.000 2.043 7 F HA -0.082 4.443 4.527 -0.002 0.000 0.297 7 F C 2.369 178.212 175.800 0.072 0.000 1.121 7 F CA 1.759 59.803 58.000 0.072 0.000 1.199 7 F CB -0.735 38.299 39.000 0.058 0.000 0.968 7 F HN 0.588 nan 8.300 nan 0.000 0.478 8 D N -0.384 120.167 120.400 0.253 0.000 2.117 8 D HA -0.110 4.527 4.640 -0.005 0.000 0.197 8 D C 2.526 178.912 176.300 0.144 0.000 0.987 8 D CA 1.483 55.583 54.000 0.165 0.000 0.829 8 D CB -0.956 39.919 40.800 0.124 0.000 0.961 8 D HN 0.341 nan 8.370 nan 0.000 0.460 9 G N 0.596 109.474 108.800 0.129 0.000 2.418 9 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.217 9 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.217 9 G C 1.847 176.848 174.900 0.168 0.000 1.158 9 G CA 0.805 45.983 45.100 0.131 0.000 0.771 9 G HN 0.249 nan 8.290 nan 0.000 0.545 10 V N 1.279 121.281 119.914 0.147 0.000 2.488 10 V HA 0.011 4.128 4.120 -0.005 0.000 0.246 10 V C 3.259 179.454 176.094 0.168 0.000 1.046 10 V CA 1.684 64.072 62.300 0.147 0.000 1.053 10 V CB -0.600 31.283 31.823 0.100 0.000 0.679 10 V HN 0.466 nan 8.190 nan 0.000 0.458 11 A N 0.283 123.207 122.820 0.174 0.000 1.877 11 A HA -0.258 4.059 4.320 -0.005 0.000 0.216 11 A C 1.985 179.648 177.584 0.132 0.000 1.186 11 A CA 2.122 54.256 52.037 0.160 0.000 0.620 11 A CB -0.672 18.426 19.000 0.162 0.000 0.822 11 A HN 0.518 nan 8.150 nan 0.000 0.443 12 D N -1.721 118.756 120.400 0.129 0.000 2.117 12 D HA -0.162 4.475 4.640 -0.005 0.000 0.197 12 D C 1.679 178.024 176.300 0.075 0.000 0.987 12 D CA 1.466 55.514 54.000 0.080 0.000 0.829 12 D CB -0.474 40.375 40.800 0.082 0.000 0.961 12 D HN 0.601 nan 8.370 nan 0.000 0.460 13 Y N 1.139 121.483 120.300 0.073 0.000 2.145 13 Y HA -0.155 4.394 4.550 -0.003 0.000 0.286 13 Y C 2.317 178.270 175.900 0.088 0.000 1.145 13 Y CA 1.255 59.456 58.100 0.169 0.000 1.148 13 Y CB -0.297 38.272 38.460 0.182 0.000 0.981 13 Y HN -0.085 nan 8.280 nan 0.000 0.507 14 L N -0.326 121.017 121.223 0.199 0.000 2.017 14 L HA -0.304 4.033 4.340 -0.005 0.000 0.208 14 L C 2.606 179.402 176.870 -0.123 0.000 1.073 14 L CA 1.722 56.602 54.840 0.068 0.000 0.745 14 L CB -0.632 41.477 42.059 0.084 0.000 0.894 14 L HN 0.294 nan 8.230 nan 0.000 0.432 15 Q N -0.847 118.914 119.800 -0.064 0.000 2.084 15 Q HA -0.191 4.146 4.340 -0.005 0.000 0.202 15 Q C 2.127 177.944 176.000 -0.304 0.000 0.978 15 Q CA 2.224 57.953 55.803 -0.124 0.000 0.844 15 Q CB -0.011 28.695 28.738 -0.053 0.000 0.898 15 Q HN 0.528 nan 8.270 nan 0.000 0.426 16 T N -0.706 113.575 114.554 -0.454 0.000 2.809 16 T HA -0.083 4.264 4.350 -0.005 0.000 0.260 16 T C 1.008 175.096 174.700 -1.020 0.000 1.039 16 T CA 1.076 62.690 62.100 -0.810 0.000 1.141 16 T CB -0.166 68.011 68.868 -1.151 0.000 0.869 16 T HN 0.309 nan 8.240 nan 0.000 0.437 17 Y N -0.243 119.779 120.300 -0.464 0.000 2.449 17 Y HA 0.333 4.881 4.550 -0.004 0.000 0.254 17 Y C 0.835 176.584 175.900 -0.251 0.000 1.140 17 Y CA -0.666 57.181 58.100 -0.421 0.000 1.272 17 Y CB -0.489 37.623 38.460 -0.580 0.000 1.114 17 Y HN 0.387 nan 8.280 nan 0.000 0.525 18 H N 0.628 119.412 119.070 -0.476 0.000 2.839 18 H HA -0.183 4.370 4.556 -0.005 0.000 0.298 18 H C -0.188 175.135 175.328 -0.008 0.000 1.224 18 H CA 0.792 56.419 56.048 -0.701 0.000 1.144 18 H CB -1.189 28.223 29.762 -0.582 0.000 1.372 18 H HN 0.476 nan 8.280 nan 0.000 0.408 19 K N -0.677 119.845 120.400 0.203 0.000 2.625 19 K HA 0.499 4.816 4.320 -0.005 0.000 0.284 19 K C -1.156 175.630 176.600 0.311 0.000 0.984 19 K CA -1.004 55.457 56.287 0.291 0.000 0.865 19 K CB 1.551 34.212 32.500 0.268 0.000 1.468 19 K HN -0.006 nan 8.250 nan 0.000 0.407 20 L N 1.865 123.196 121.223 0.181 0.000 2.436 20 L HA 0.376 4.713 4.340 -0.005 0.000 0.265 20 L C -1.949 174.975 176.870 0.091 0.000 1.168 20 L CA -1.951 52.932 54.840 0.071 0.000 0.815 20 L CB 0.523 42.554 42.059 -0.046 0.000 1.109 20 L HN 0.579 nan 8.230 nan 0.000 0.462 21 P HA -0.008 nan 4.420 nan 0.000 0.269 21 P C -0.424 176.840 177.300 -0.060 0.000 1.217 21 P CA -0.180 62.633 63.100 -0.479 0.000 0.783 21 P CB 0.474 31.815 31.700 -0.599 0.000 0.898 22 D N 0.051 120.394 120.400 -0.095 0.000 2.378 22 D HA -0.087 4.550 4.640 -0.005 0.000 0.227 22 D C 1.056 177.314 176.300 -0.070 0.000 1.012 22 D CA 0.665 54.645 54.000 -0.033 0.000 0.905 22 D CB -0.523 40.252 40.800 -0.041 0.000 0.895 22 D HN 0.451 nan 8.370 nan 0.000 0.532 23 N N -0.071 118.533 118.700 -0.159 0.000 2.370 23 N HA -0.119 4.618 4.740 -0.005 0.000 0.198 23 N C -0.441 174.827 175.510 -0.404 0.000 1.156 23 N CA -0.082 52.803 53.050 -0.275 0.000 0.839 23 N CB -0.063 38.214 38.487 -0.350 0.000 0.989 23 N HN 0.106 nan 8.380 nan 0.000 0.468 24 Y N 1.387 121.650 120.300 -0.062 0.000 2.409 24 Y HA 0.550 5.099 4.550 -0.002 0.000 0.339 24 Y C 0.529 176.405 175.900 -0.041 0.000 1.033 24 Y CA -1.171 56.899 58.100 -0.051 0.000 1.094 24 Y CB 1.569 40.016 38.460 -0.022 0.000 1.210 24 Y HN -0.007 nan 8.280 nan 0.000 0.456 25 I N -0.690 119.936 120.570 0.093 0.000 2.769 25 I HA 0.700 4.867 4.170 -0.005 0.000 0.298 25 I C -0.194 175.939 176.117 0.027 0.000 1.128 25 I CA -1.051 60.270 61.300 0.036 0.000 1.031 25 I CB 2.291 40.274 38.000 -0.028 0.000 1.235 25 I HN 0.577 nan 8.210 nan 0.000 0.423 26 T N 0.933 115.513 114.554 0.042 0.000 2.788 26 T HA 0.330 4.677 4.350 -0.005 0.000 0.287 26 T C 0.823 175.539 174.700 0.027 0.000 1.007 26 T CA -0.390 61.738 62.100 0.048 0.000 1.005 26 T CB 1.222 70.132 68.868 0.070 0.000 1.012 26 T HN 0.805 nan 8.240 nan 0.000 0.530 27 K N 0.491 120.936 120.400 0.074 0.000 2.032 27 K HA -0.141 4.176 4.320 -0.005 0.000 0.209 27 K C 2.806 179.546 176.600 0.233 0.000 1.048 27 K CA 1.722 58.123 56.287 0.191 0.000 0.927 27 K CB -0.474 32.207 32.500 0.302 0.000 0.712 27 K HN 0.746 nan 8.250 nan 0.000 0.441 28 S N 1.093 116.886 115.700 0.155 0.000 2.382 28 S HA -0.191 4.276 4.470 -0.005 0.000 0.228 28 S C 1.890 176.557 174.600 0.112 0.000 1.027 28 S CA 1.323 59.599 58.200 0.127 0.000 0.991 28 S CB -0.176 63.077 63.200 0.088 0.000 0.823 28 S HN 0.283 nan 8.310 nan 0.000 0.469 29 E N 1.217 121.469 120.200 0.086 0.000 2.072 29 E HA 0.019 4.366 4.350 -0.005 0.000 0.191 29 E C 2.478 179.123 176.600 0.074 0.000 0.985 29 E CA 0.955 57.394 56.400 0.065 0.000 0.801 29 E CB -0.405 29.320 29.700 0.043 0.000 0.750 29 E HN 0.728 nan 8.360 nan 0.000 0.452 30 A N 1.133 123.999 122.820 0.078 0.000 1.902 30 A HA -0.256 4.061 4.320 -0.005 0.000 0.217 30 A C 2.036 179.788 177.584 0.279 0.000 1.181 30 A CA 1.402 53.496 52.037 0.095 0.000 0.623 30 A CB -0.430 18.494 19.000 -0.127 0.000 0.818 30 A HN 0.176 nan 8.150 nan 0.000 0.443 31 Q N -0.795 119.206 119.800 0.335 0.000 2.119 31 Q HA -0.065 4.272 4.340 -0.005 0.000 0.201 31 Q C 2.353 178.441 176.000 0.146 0.000 0.972 31 Q CA 1.173 57.129 55.803 0.256 0.000 0.847 31 Q CB -0.352 28.508 28.738 0.203 0.000 0.903 31 Q HN 0.693 nan 8.270 nan 0.000 0.433 32 A N 0.677 123.567 122.820 0.117 0.000 1.972 32 A HA -0.110 4.207 4.320 -0.005 0.000 0.219 32 A C 1.872 179.501 177.584 0.074 0.000 1.169 32 A CA 0.932 53.016 52.037 0.079 0.000 0.635 32 A CB -0.377 18.660 19.000 0.063 0.000 0.810 32 A HN 0.294 nan 8.150 nan 0.000 0.446 33 L N -1.681 119.595 121.223 0.089 0.000 2.554 33 L HA 0.178 4.515 4.340 -0.005 0.000 0.226 33 L C 1.599 178.523 176.870 0.091 0.000 1.137 33 L CA 0.639 55.525 54.840 0.076 0.000 0.863 33 L CB -0.018 42.079 42.059 0.064 0.000 0.985 33 L HN 0.601 nan 8.230 nan 0.000 0.451 34 G N -1.388 107.481 108.800 0.115 0.000 2.168 34 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.197 34 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.197 34 G C -0.230 174.760 174.900 0.150 0.000 0.997 34 G CA -0.442 44.719 45.100 0.102 0.000 0.658 34 G HN 0.252 nan 8.290 nan 0.000 0.513 35 W N 1.578 122.878 121.300 -0.000 0.000 2.251 35 W HA 0.520 5.173 4.660 -0.011 0.000 0.327 35 W C -0.251 176.268 176.519 0.001 0.000 1.361 35 W CA -0.385 56.956 57.345 -0.006 0.000 1.234 35 W CB 0.898 30.352 29.460 -0.009 0.000 1.212 35 W HN 0.304 nan 8.180 nan 0.000 0.557 36 V N 9.201 128.900 119.914 -0.360 0.000 2.380 36 V HA 0.309 4.426 4.120 -0.005 0.000 0.286 36 V C 1.067 176.764 176.094 -0.663 0.000 1.015 36 V CA -0.179 61.839 62.300 -0.470 0.000 0.834 36 V CB 0.373 32.079 31.823 -0.196 0.000 1.009 36 V HN 0.891 nan 8.190 nan 0.000 0.428 37 A N 4.150 126.354 122.820 -1.027 0.000 1.903 37 A HA -0.197 4.120 4.320 -0.005 0.000 0.219 37 A C 2.314 179.853 177.584 -0.075 0.000 1.191 37 A CA 2.692 54.350 52.037 -0.633 0.000 0.638 37 A CB -0.514 18.181 19.000 -0.509 0.000 0.823 37 A HN 1.084 nan 8.150 nan 0.000 0.451 38 S N -0.503 115.167 115.700 -0.051 0.000 2.447 38 S HA -0.090 4.377 4.470 -0.005 0.000 0.233 38 S C 1.614 176.346 174.600 0.219 0.000 1.006 38 S CA 1.328 59.606 58.200 0.130 0.000 0.957 38 S CB -0.242 62.980 63.200 0.037 0.000 0.773 38 S HN 0.652 nan 8.310 nan 0.000 0.507 39 K N 0.839 121.275 120.400 0.060 0.000 2.305 39 K HA 0.191 4.508 4.320 -0.005 0.000 0.199 39 K C 1.266 177.791 176.600 -0.124 0.000 1.047 39 K CA 0.401 56.713 56.287 0.042 0.000 0.976 39 K CB -0.421 32.072 32.500 -0.012 0.000 0.765 39 K HN 0.522 nan 8.250 nan 0.000 0.474 40 G N 3.479 112.064 108.800 -0.357 0.000 2.273 40 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.280 40 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.280 40 G C 0.195 174.925 174.900 -0.284 0.000 1.047 40 G CA 0.655 45.235 45.100 -0.867 0.000 0.869 40 G HN 0.502 nan 8.290 nan 0.000 0.502 41 N N -0.302 118.395 118.700 -0.006 0.000 2.268 41 N HA 0.182 4.919 4.740 -0.005 0.000 0.204 41 N C 1.772 177.387 175.510 0.175 0.000 1.124 41 N CA 0.298 53.395 53.050 0.077 0.000 0.838 41 N CB 0.072 38.600 38.487 0.069 0.000 0.994 41 N HN 0.424 nan 8.380 nan 0.000 0.489 42 L N 1.092 122.462 121.223 0.245 0.000 2.051 42 L HA -0.138 4.199 4.340 -0.005 0.000 0.214 42 L C 2.204 179.099 176.870 0.040 0.000 1.076 42 L CA 2.024 56.893 54.840 0.048 0.000 0.758 42 L CB -0.870 41.036 42.059 -0.255 0.000 0.890 42 L HN 0.324 nan 8.230 nan 0.000 0.433 43 A N -1.682 121.182 122.820 0.073 0.000 2.119 43 A HA -0.136 4.182 4.320 -0.005 0.000 0.217 43 A C 1.860 179.450 177.584 0.010 0.000 1.153 43 A CA 1.443 53.496 52.037 0.026 0.000 0.692 43 A CB -0.570 18.423 19.000 -0.011 0.000 0.799 43 A HN 0.519 nan 8.150 nan 0.000 0.458 44 D N -0.458 119.957 120.400 0.026 0.000 2.120 44 D HA -0.084 4.553 4.640 -0.005 0.000 0.202 44 D C 2.128 178.444 176.300 0.027 0.000 0.972 44 D CA 1.922 55.936 54.000 0.023 0.000 0.837 44 D CB -0.195 40.625 40.800 0.033 0.000 0.989 44 D HN 0.447 nan 8.370 nan 0.000 0.469 45 V N -2.316 117.625 119.914 0.046 0.000 3.506 45 V HA 0.534 4.651 4.120 -0.005 0.000 0.263 45 V C 0.651 176.758 176.094 0.021 0.000 1.203 45 V CA 0.694 63.022 62.300 0.046 0.000 1.133 45 V CB -0.030 31.845 31.823 0.087 0.000 0.802 45 V HN 0.082 nan 8.190 nan 0.000 0.459 46 A N 1.101 123.921 122.820 0.001 0.000 3.158 46 A HA 0.702 5.019 4.320 -0.005 0.000 0.302 46 A C -3.049 174.515 177.584 -0.034 0.000 1.162 46 A CA -1.039 50.982 52.037 -0.026 0.000 0.824 46 A CB 0.218 19.185 19.000 -0.055 0.000 1.322 46 A HN 0.335 nan 8.150 nan 0.000 0.510 47 P HA 0.303 nan 4.420 nan 0.000 0.264 47 P C 1.219 178.488 177.300 -0.052 0.000 1.193 47 P CA 2.068 65.147 63.100 -0.035 0.000 0.763 47 P CB 0.807 32.489 31.700 -0.030 0.000 0.810 48 G N 1.372 110.135 108.800 -0.061 0.000 2.184 48 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.264 48 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.264 48 G C 0.173 175.005 174.900 -0.113 0.000 0.975 48 G CA 0.059 45.107 45.100 -0.086 0.000 0.642 48 G HN 0.512 nan 8.290 nan 0.000 0.536 49 K N 0.304 120.644 120.400 -0.099 0.000 2.139 49 K HA 0.810 5.127 4.320 -0.005 0.000 0.243 49 K C -0.068 176.448 176.600 -0.140 0.000 0.983 49 K CA -0.418 55.775 56.287 -0.158 0.000 0.890 49 K CB 1.712 34.128 32.500 -0.140 0.000 1.090 49 K HN 0.148 nan 8.250 nan 0.000 0.445 50 S N 0.587 116.125 115.700 -0.270 0.000 2.570 50 S HA 0.474 4.941 4.470 -0.005 0.000 0.286 50 S C -0.249 174.251 174.600 -0.167 0.000 1.099 50 S CA -0.828 57.217 58.200 -0.258 0.000 0.913 50 S CB 1.260 64.316 63.200 -0.240 0.000 1.085 50 S HN 0.310 nan 8.310 nan 0.000 0.480 51 I N 2.553 122.985 120.570 -0.230 0.000 2.556 51 I HA 0.521 4.688 4.170 -0.005 0.000 0.284 51 I C 0.908 177.110 176.117 0.142 0.000 1.114 51 I CA 0.739 61.947 61.300 -0.152 0.000 1.418 51 I CB -0.014 37.803 38.000 -0.305 0.000 1.394 51 I HN 0.851 nan 8.210 nan 0.000 0.552 52 G N 2.763 111.665 108.800 0.170 0.000 2.556 52 G HA2 0.508 4.465 3.960 -0.005 0.000 0.294 52 G HA3 0.508 4.465 3.960 -0.005 0.000 0.294 52 G C -0.023 174.938 174.900 0.101 0.000 1.516 52 G CA 0.140 45.307 45.100 0.113 0.000 0.824 52 G HN 0.930 nan 8.290 nan 0.000 0.535 53 G N -0.248 108.622 108.800 0.117 0.000 2.201 53 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.212 53 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.212 53 G C -0.011 174.950 174.900 0.103 0.000 0.994 53 G CA 0.362 45.560 45.100 0.164 0.000 0.644 53 G HN 0.801 nan 8.290 nan 0.000 0.508 54 D N 1.003 121.457 120.400 0.091 0.000 2.362 54 D HA 0.321 4.958 4.640 -0.005 0.000 0.242 54 D C 1.040 177.376 176.300 0.060 0.000 1.132 54 D CA -0.196 53.852 54.000 0.079 0.000 0.907 54 D CB 0.924 41.784 40.800 0.101 0.000 1.195 54 D HN 0.032 nan 8.370 nan 0.000 0.429 55 I N 1.775 122.372 120.570 0.045 0.000 2.710 55 I HA -0.083 4.084 4.170 -0.005 0.000 0.286 55 I C 0.230 176.404 176.117 0.095 0.000 1.181 55 I CA 0.255 61.576 61.300 0.035 0.000 1.430 55 I CB -0.209 37.792 38.000 0.003 0.000 1.367 55 I HN 0.218 nan 8.210 nan 0.000 0.577 56 F N 5.701 125.629 119.950 -0.036 0.000 2.388 56 F HA 0.252 4.776 4.527 -0.005 0.000 0.358 56 F C 1.128 176.896 175.800 -0.053 0.000 1.122 56 F CA -0.184 57.791 58.000 -0.041 0.000 1.056 56 F CB 1.219 40.204 39.000 -0.026 0.000 1.155 56 F HN 0.425 nan 8.300 nan 0.000 0.461 57 S N 3.894 119.196 115.700 -0.664 0.000 2.593 57 S HA -0.068 4.399 4.470 -0.005 0.000 0.217 57 S C 0.548 174.755 174.600 -0.655 0.000 0.966 57 S CA 0.372 58.273 58.200 -0.500 0.000 0.914 57 S CB -0.743 62.254 63.200 -0.338 0.000 0.776 57 S HN 0.782 nan 8.310 nan 0.000 0.523 58 N N 1.829 119.772 118.700 -1.261 0.000 2.705 58 N HA -0.212 4.525 4.740 -0.005 0.000 0.255 58 N C 0.589 175.818 175.510 -0.469 0.000 1.008 58 N CA 0.304 52.864 53.050 -0.818 0.000 0.742 58 N CB -1.041 37.155 38.487 -0.485 0.000 0.906 58 N HN 0.439 nan 8.380 nan 0.000 0.541 59 R N 0.094 120.306 120.500 -0.480 0.000 2.127 59 R HA -0.095 4.242 4.340 -0.005 0.000 0.238 59 R C 0.927 177.122 176.300 -0.175 0.000 1.134 59 R CA 1.522 57.453 56.100 -0.281 0.000 0.975 59 R CB -0.032 30.104 30.300 -0.272 0.000 0.865 59 R HN 0.460 nan 8.270 nan 0.000 0.447 60 E N -0.503 119.615 120.200 -0.136 0.000 2.479 60 E HA 0.055 4.402 4.350 -0.005 0.000 0.193 60 E C 0.884 177.438 176.600 -0.077 0.000 1.049 60 E CA 0.551 56.913 56.400 -0.062 0.000 0.870 60 E CB 0.741 30.451 29.700 0.016 0.000 0.944 60 E HN 0.498 nan 8.360 nan 0.000 0.492 61 G N 2.604 111.322 108.800 -0.137 0.000 2.233 61 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.270 61 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.270 61 G C 0.965 175.775 174.900 -0.150 0.000 1.011 61 G CA 1.013 46.028 45.100 -0.141 0.000 0.762 61 G HN 0.291 nan 8.290 nan 0.000 0.511 62 K N -1.095 119.200 120.400 -0.175 0.000 2.296 62 K HA 0.196 4.513 4.320 -0.005 0.000 0.200 62 K C 1.332 177.683 176.600 -0.416 0.000 1.048 62 K CA 0.443 56.626 56.287 -0.174 0.000 0.966 62 K CB 0.118 32.643 32.500 0.043 0.000 0.754 62 K HN 0.451 nan 8.250 nan 0.000 0.466 63 L N 2.334 123.156 121.223 -0.668 0.000 2.360 63 L HA 0.270 4.607 4.340 -0.005 0.000 0.271 63 L C -2.206 174.422 176.870 -0.402 0.000 1.057 63 L CA -2.515 51.783 54.840 -0.902 0.000 0.803 63 L CB 0.723 41.745 42.059 -1.727 0.000 1.207 63 L HN -0.118 nan 8.230 nan 0.000 0.445 64 P HA 0.034 nan 4.420 nan 0.000 0.261 64 P C -0.291 177.141 177.300 0.221 0.000 1.203 64 P CA 0.081 63.234 63.100 0.089 0.000 0.767 64 P CB 0.429 32.240 31.700 0.185 0.000 0.785 65 G N 3.017 111.887 108.800 0.117 0.000 2.461 65 G HA2 0.705 4.662 3.960 -0.005 0.000 0.329 65 G HA3 0.705 4.662 3.960 -0.005 0.000 0.329 65 G C -0.792 174.152 174.900 0.074 0.000 1.170 65 G CA -0.644 44.540 45.100 0.141 0.000 0.935 65 G HN 0.690 nan 8.290 nan 0.000 0.492 66 K N -0.788 119.638 120.400 0.043 0.000 2.675 66 K HA 0.292 4.609 4.320 -0.005 0.000 0.280 66 K C -0.872 175.715 176.600 -0.021 0.000 0.993 66 K CA -0.699 55.591 56.287 0.005 0.000 0.863 66 K CB 0.723 33.223 32.500 -0.001 0.000 1.438 66 K HN 0.448 nan 8.250 nan 0.000 0.389 67 S N 0.818 116.506 115.700 -0.021 0.000 2.626 67 S HA 0.265 4.732 4.470 -0.005 0.000 0.303 67 S C 1.328 175.900 174.600 -0.047 0.000 1.256 67 S CA 2.085 60.267 58.200 -0.029 0.000 1.069 67 S CB -0.323 62.864 63.200 -0.022 0.000 0.807 67 S HN 1.209 nan 8.310 nan 0.000 0.500 68 G N 3.606 112.374 108.800 -0.055 0.000 2.212 68 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.266 68 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.266 68 G C 0.172 175.001 174.900 -0.118 0.000 0.978 68 G CA 0.531 45.586 45.100 -0.074 0.000 0.632 68 G HN 0.772 nan 8.290 nan 0.000 0.537 69 R N 1.323 121.746 120.500 -0.129 0.000 2.265 69 R HA 0.538 4.875 4.340 -0.005 0.000 0.314 69 R C 0.216 176.375 176.300 -0.235 0.000 1.053 69 R CA 0.518 56.479 56.100 -0.232 0.000 0.931 69 R CB 0.535 30.683 30.300 -0.253 0.000 1.024 69 R HN 0.363 nan 8.270 nan 0.000 0.457 70 T N 0.961 115.318 114.554 -0.327 0.000 2.863 70 T HA 0.461 4.808 4.350 -0.005 0.000 0.285 70 T C -0.828 173.654 174.700 -0.362 0.000 1.009 70 T CA -0.754 61.209 62.100 -0.228 0.000 0.989 70 T CB 0.867 69.644 68.868 -0.152 0.000 1.004 70 T HN 0.562 nan 8.240 nan 0.000 0.455 71 W N 1.402 122.610 121.300 -0.154 0.000 2.578 71 W HA 0.760 5.416 4.660 -0.006 0.000 0.346 71 W C 0.685 177.077 176.519 -0.212 0.000 1.075 71 W CA -0.944 56.300 57.345 -0.168 0.000 1.233 71 W CB 1.638 31.097 29.460 -0.002 0.000 1.358 71 W HN 0.603 nan 8.180 nan 0.000 0.574 72 R N 1.042 121.438 120.500 -0.173 0.000 2.771 72 R HA 0.418 4.756 4.340 -0.005 0.000 0.274 72 R C -0.916 175.166 176.300 -0.363 0.000 0.987 72 R CA -1.094 54.767 56.100 -0.400 0.000 0.908 72 R CB 2.672 32.479 30.300 -0.822 0.000 1.213 72 R HN 0.631 nan 8.270 nan 0.000 0.468 73 E N 0.764 120.916 120.200 -0.081 0.000 2.369 73 E HA 0.833 5.180 4.350 -0.005 0.000 0.270 73 E C -1.629 175.061 176.600 0.150 0.000 0.909 73 E CA -1.213 55.225 56.400 0.063 0.000 0.775 73 E CB 2.323 32.081 29.700 0.098 0.000 1.270 73 E HN 0.555 nan 8.360 nan 0.000 0.445 74 A N 1.767 124.673 122.820 0.142 0.000 2.549 74 A HA 0.471 4.788 4.320 -0.005 0.000 0.297 74 A C -1.628 175.996 177.584 0.066 0.000 1.061 74 A CA -0.955 51.089 52.037 0.011 0.000 0.690 74 A CB 1.513 20.299 19.000 -0.357 0.000 1.287 74 A HN 0.634 nan 8.150 nan 0.000 0.402 75 D N 1.291 121.769 120.400 0.130 0.000 2.350 75 D HA 0.479 5.116 4.640 -0.005 0.000 0.249 75 D C 0.016 176.410 176.300 0.156 0.000 1.119 75 D CA 0.415 54.493 54.000 0.130 0.000 0.886 75 D CB 0.753 41.592 40.800 0.066 0.000 1.195 75 D HN 0.310 nan 8.370 nan 0.000 0.437 76 I N 2.244 122.818 120.570 0.007 0.000 2.603 76 I HA 0.188 4.355 4.170 -0.005 0.000 0.300 76 I C 0.512 176.544 176.117 -0.142 0.000 1.017 76 I CA -0.559 60.636 61.300 -0.176 0.000 1.098 76 I CB 1.493 39.079 38.000 -0.689 0.000 1.279 76 I HN 0.370 nan 8.210 nan 0.000 0.437 77 N N 2.426 121.040 118.700 -0.143 0.000 2.741 77 N HA -0.293 4.444 4.740 -0.005 0.000 0.251 77 N C -0.559 174.952 175.510 0.002 0.000 1.112 77 N CA 0.814 53.811 53.050 -0.088 0.000 0.750 77 N CB -1.718 36.709 38.487 -0.101 0.000 1.119 77 N HN 0.647 nan 8.380 nan 0.000 0.561 78 Y N 0.393 120.644 120.300 -0.082 0.000 2.308 78 Y HA 0.447 4.996 4.550 -0.001 0.000 0.329 78 Y C 1.459 177.306 175.900 -0.089 0.000 1.111 78 Y CA 0.544 58.604 58.100 -0.066 0.000 1.179 78 Y CB 1.114 39.539 38.460 -0.058 0.000 1.201 78 Y HN 0.010 nan 8.280 nan 0.000 0.483 79 T N 2.063 116.060 114.554 -0.928 0.000 3.125 79 T HA 0.192 4.539 4.350 -0.005 0.000 0.252 79 T C -0.544 173.617 174.700 -0.898 0.000 0.981 79 T CA 0.567 62.271 62.100 -0.660 0.000 1.069 79 T CB 0.003 68.660 68.868 -0.351 0.000 1.091 79 T HN 0.617 nan 8.240 nan 0.000 0.460 80 S N -0.658 114.416 115.700 -1.044 0.000 2.611 80 S HA 0.677 5.144 4.470 -0.005 0.000 0.268 80 S C -0.038 174.380 174.600 -0.303 0.000 1.156 80 S CA -0.128 57.736 58.200 -0.559 0.000 0.817 80 S CB 1.422 64.472 63.200 -0.249 0.000 1.122 80 S HN 1.173 nan 8.310 nan 0.000 0.466 81 G N 0.374 109.143 108.800 -0.051 0.000 2.615 81 G HA2 0.033 3.990 3.960 -0.005 0.000 0.218 81 G HA3 0.033 3.990 3.960 -0.005 0.000 0.218 81 G C -0.748 174.153 174.900 0.002 0.000 1.339 81 G CA -0.451 44.611 45.100 -0.063 0.000 0.884 81 G HN 1.099 nan 8.290 nan 0.000 0.559 82 F N 1.674 121.754 119.950 0.216 0.000 2.496 82 F HA 0.470 4.995 4.527 -0.003 0.000 0.344 82 F C 1.865 177.831 175.800 0.277 0.000 1.155 82 F CA 0.221 58.352 58.000 0.219 0.000 1.302 82 F CB 0.525 39.601 39.000 0.126 0.000 1.159 82 F HN 0.451 nan 8.300 nan 0.000 0.595 83 R N 1.823 122.557 120.500 0.391 0.000 2.643 83 R HA 0.107 4.444 4.340 -0.005 0.000 0.270 83 R C 0.034 176.469 176.300 0.225 0.000 1.061 83 R CA -0.462 55.790 56.100 0.254 0.000 1.107 83 R CB 0.261 30.660 30.300 0.164 0.000 0.999 83 R HN 0.700 nan 8.270 nan 0.000 0.460 84 N N -0.707 118.107 118.700 0.190 0.000 2.566 84 N HA 0.041 4.778 4.740 -0.005 0.000 0.299 84 N C 0.043 175.588 175.510 0.059 0.000 1.277 84 N CA -0.716 52.402 53.050 0.114 0.000 0.965 84 N CB 0.440 38.997 38.487 0.116 0.000 1.142 84 N HN 0.440 nan 8.380 nan 0.000 0.596 85 S N -2.934 112.784 115.700 0.030 0.000 2.582 85 S HA 0.224 4.691 4.470 -0.005 0.000 0.234 85 S C -0.849 173.774 174.600 0.039 0.000 0.961 85 S CA -0.669 57.547 58.200 0.025 0.000 0.953 85 S CB -0.665 62.528 63.200 -0.012 0.000 0.800 85 S HN 0.467 nan 8.310 nan 0.000 0.471 86 D N 2.441 122.880 120.400 0.064 0.000 2.193 86 D HA 0.525 5.162 4.640 -0.005 0.000 0.244 86 D C 0.026 176.373 176.300 0.079 0.000 1.064 86 D CA -0.289 53.784 54.000 0.121 0.000 0.845 86 D CB 1.124 41.987 40.800 0.105 0.000 1.148 86 D HN 0.175 nan 8.370 nan 0.000 0.464 87 R N 1.424 122.017 120.500 0.154 0.000 2.740 87 R HA 0.544 4.882 4.340 -0.005 0.000 0.273 87 R C -0.745 175.752 176.300 0.328 0.000 0.998 87 R CA -0.806 55.373 56.100 0.131 0.000 0.900 87 R CB 2.250 32.511 30.300 -0.065 0.000 1.223 87 R HN 0.435 nan 8.270 nan 0.000 0.466 88 I N 2.506 123.241 120.570 0.273 0.000 2.441 88 I HA 0.333 4.500 4.170 -0.005 0.000 0.295 88 I C -0.990 175.297 176.117 0.284 0.000 0.994 88 I CA -1.012 60.493 61.300 0.341 0.000 1.144 88 I CB 1.115 39.315 38.000 0.332 0.000 1.314 88 I HN 0.223 nan 8.210 nan 0.000 0.445 89 L N 8.704 130.105 121.223 0.298 0.000 2.305 89 L HA 0.435 4.772 4.340 -0.005 0.000 0.284 89 L C -0.994 176.198 176.870 0.537 0.000 1.013 89 L CA -0.648 54.331 54.840 0.232 0.000 0.819 89 L CB 0.787 42.804 42.059 -0.071 0.000 1.227 89 L HN 0.516 nan 8.230 nan 0.000 0.417 90 Y N 0.452 120.975 120.300 0.371 0.000 2.457 90 Y HA 0.728 5.274 4.550 -0.006 0.000 0.343 90 Y C 0.070 175.907 175.900 -0.105 0.000 0.994 90 Y CA -1.324 56.919 58.100 0.239 0.000 1.031 90 Y CB 1.298 39.855 38.460 0.163 0.000 1.246 90 Y HN 0.566 nan 8.280 nan 0.000 0.449 91 S N 0.750 116.139 115.700 -0.517 0.000 2.693 91 S HA 0.307 4.774 4.470 -0.005 0.000 0.276 91 S C 0.908 174.941 174.600 -0.946 0.000 1.192 91 S CA -0.121 57.434 58.200 -1.074 0.000 0.994 91 S CB 1.238 63.442 63.200 -1.661 0.000 1.012 91 S HN 1.046 nan 8.310 nan 0.000 0.550 92 S N 0.055 115.229 115.700 -0.877 0.000 2.447 92 S HA -0.119 4.348 4.470 -0.005 0.000 0.233 92 S C 0.747 174.783 174.600 -0.940 0.000 1.006 92 S CA 0.917 58.619 58.200 -0.830 0.000 0.957 92 S CB -0.770 62.137 63.200 -0.489 0.000 0.773 92 S HN 0.899 nan 8.310 nan 0.000 0.507 93 D N -0.671 119.288 120.400 -0.735 0.000 2.491 93 D HA 0.072 4.709 4.640 -0.005 0.000 0.228 93 D C -0.533 175.591 176.300 -0.293 0.000 1.183 93 D CA -0.846 52.895 54.000 -0.432 0.000 0.827 93 D CB -1.442 39.226 40.800 -0.220 0.000 0.989 93 D HN 0.575 nan 8.370 nan 0.000 0.494 94 W N 0.367 121.561 121.300 -0.176 0.000 5.770 94 W HA -0.241 4.416 4.660 -0.006 0.000 0.389 94 W C -0.429 176.077 176.519 -0.022 0.000 1.469 94 W CA -0.340 56.944 57.345 -0.102 0.000 0.975 94 W CB -2.398 26.987 29.460 -0.124 0.000 2.622 94 W HN 0.089 nan 8.180 nan 0.000 1.500 95 L N 1.171 122.417 121.223 0.037 0.000 2.371 95 L HA 0.532 4.869 4.340 -0.005 0.000 0.272 95 L C 0.897 177.984 176.870 0.362 0.000 1.124 95 L CA -0.584 54.378 54.840 0.203 0.000 0.816 95 L CB 0.421 42.671 42.059 0.317 0.000 1.129 95 L HN -0.032 nan 8.230 nan 0.000 0.448 96 I N 2.224 123.010 120.570 0.360 0.000 2.447 96 I HA 0.376 4.543 4.170 -0.005 0.000 0.287 96 I C -1.056 175.216 176.117 0.259 0.000 1.023 96 I CA -0.502 61.028 61.300 0.382 0.000 1.083 96 I CB 1.574 39.738 38.000 0.273 0.000 1.245 96 I HN 0.369 nan 8.210 nan 0.000 0.434 97 Y N 4.911 125.359 120.300 0.247 0.000 2.602 97 Y HA 0.626 5.172 4.550 -0.005 0.000 0.342 97 Y C -0.207 175.777 175.900 0.139 0.000 1.029 97 Y CA -0.930 57.263 58.100 0.154 0.000 1.080 97 Y CB 2.170 40.681 38.460 0.085 0.000 1.284 97 Y HN 0.432 nan 8.280 nan 0.000 0.485 98 K N -0.634 119.914 120.400 0.246 0.000 2.480 98 K HA 0.804 5.121 4.320 -0.005 0.000 0.258 98 K C -1.578 175.053 176.600 0.051 0.000 0.990 98 K CA -0.888 55.457 56.287 0.096 0.000 0.857 98 K CB 2.460 34.756 32.500 -0.340 0.000 1.384 98 K HN 0.576 nan 8.250 nan 0.000 0.446 99 T N -0.102 114.437 114.554 -0.025 0.000 2.912 99 T HA 0.353 4.700 4.350 -0.005 0.000 0.299 99 T C -0.092 174.553 174.700 -0.091 0.000 1.052 99 T CA -0.298 61.677 62.100 -0.208 0.000 0.996 99 T CB 1.476 70.036 68.868 -0.513 0.000 1.070 99 T HN 0.775 nan 8.240 nan 0.000 0.465 100 T N -0.426 114.067 114.554 -0.102 0.000 3.043 100 T HA 0.233 4.580 4.350 -0.005 0.000 0.272 100 T C 0.214 174.900 174.700 -0.023 0.000 0.990 100 T CA -0.041 62.065 62.100 0.009 0.000 0.897 100 T CB 0.010 68.898 68.868 0.034 0.000 1.111 100 T HN 0.616 nan 8.240 nan 0.000 0.529 101 D N 0.392 120.741 120.400 -0.086 0.000 2.788 101 D HA 0.097 4.734 4.640 -0.005 0.000 0.289 101 D C 0.172 176.479 176.300 0.011 0.000 1.340 101 D CA -0.697 53.281 54.000 -0.037 0.000 0.831 101 D CB -1.330 39.438 40.800 -0.053 0.000 1.103 101 D HN 0.527 nan 8.370 nan 0.000 0.476 102 H N 1.022 119.972 119.070 -0.200 0.000 2.672 102 H HA -0.285 4.268 4.556 -0.004 0.000 0.325 102 H C -0.521 174.792 175.328 -0.025 0.000 1.158 102 H CA 0.743 56.671 56.048 -0.199 0.000 1.134 102 H CB -1.304 28.463 29.762 0.008 0.000 1.553 102 H HN 0.401 nan 8.280 nan 0.000 0.419 103 Y N -2.062 118.080 120.300 -0.264 0.000 4.324 103 Y HA -0.402 4.145 4.550 -0.005 0.000 0.224 103 Y C 1.793 177.435 175.900 -0.431 0.000 1.113 103 Y CA 1.420 59.242 58.100 -0.462 0.000 1.887 103 Y CB -2.058 36.350 38.460 -0.086 0.000 1.602 103 Y HN 0.581 nan 8.280 nan 0.000 0.654 104 Q N 0.714 120.392 119.800 -0.205 0.000 2.049 104 Q HA -0.029 4.308 4.340 -0.005 0.000 0.198 104 Q C 0.995 176.883 176.000 -0.187 0.000 0.971 104 Q CA 1.652 57.388 55.803 -0.111 0.000 0.833 104 Q CB 0.385 29.086 28.738 -0.062 0.000 0.896 104 Q HN 0.574 nan 8.270 nan 0.000 0.434 105 T N -2.372 111.973 114.554 -0.349 0.000 2.906 105 T HA 0.624 4.971 4.350 -0.005 0.000 0.295 105 T C -0.822 173.556 174.700 -0.537 0.000 1.061 105 T CA -0.864 61.074 62.100 -0.270 0.000 1.000 105 T CB 1.240 70.047 68.868 -0.102 0.000 1.103 105 T HN 0.036 nan 8.240 nan 0.000 0.486 106 F N 0.213 120.178 119.950 0.026 0.000 2.551 106 F HA 0.658 5.182 4.527 -0.005 0.000 0.316 106 F C 0.312 176.192 175.800 0.133 0.000 1.089 106 F CA -0.778 57.262 58.000 0.067 0.000 0.915 106 F CB 2.820 41.852 39.000 0.054 0.000 1.186 106 F HN 0.609 nan 8.300 nan 0.000 0.456 107 T N 1.772 116.489 114.554 0.271 0.000 2.812 107 T HA 0.268 4.615 4.350 -0.005 0.000 0.282 107 T C -0.636 174.004 174.700 -0.099 0.000 0.990 107 T CA -0.965 61.179 62.100 0.073 0.000 0.960 107 T CB 1.510 70.350 68.868 -0.046 0.000 0.948 107 T HN 0.475 nan 8.240 nan 0.000 0.438 108 K N 3.212 123.390 120.400 -0.371 0.000 2.379 108 K HA 0.289 4.606 4.320 -0.005 0.000 0.284 108 K C 0.809 177.219 176.600 -0.316 0.000 1.044 108 K CA -0.149 55.670 56.287 -0.780 0.000 0.974 108 K CB 0.172 32.242 32.500 -0.716 0.000 0.962 108 K HN 0.742 nan 8.250 nan 0.000 0.474 109 I N 0.122 120.553 120.570 -0.232 0.000 4.439 109 I HA 0.317 4.484 4.170 -0.005 0.000 0.331 109 I C -0.080 176.010 176.117 -0.045 0.000 1.345 109 I CA -0.684 60.555 61.300 -0.103 0.000 1.193 109 I CB 0.428 38.386 38.000 -0.069 0.000 1.221 109 I HN 0.284 nan 8.210 nan 0.000 0.429 110 R N 0.000 120.474 120.500 -0.043 0.000 2.786 110 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 110 R CA 0.000 56.105 56.100 0.008 0.000 0.921 110 R CB 0.000 30.336 30.300 0.060 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535