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 1e7n_1_A DATA FIRST_RESID -2 DATA SEQUENCE LNXPKIIIFE QENFQGHSHE LSGPCPNLKE GMEKAGSVLV QAGPWVGYEQ DATA SEQUENCE ANCKGEQFVF EKGEYPRWDS WTSRTDSLSS LRPIKVD 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.871 176.870 0.002 0.000 1.165 -2 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 -2 L CB 0.000 42.062 42.059 0.005 0.000 0.961 2 K N 1.846 122.562 120.400 0.526 0.000 2.588 2 K HA 0.763 5.084 4.320 0.001 0.000 0.250 2 K C -1.837 174.769 176.600 0.011 0.000 0.972 2 K CA -0.613 55.831 56.287 0.262 0.000 0.821 2 K CB 1.730 34.307 32.500 0.128 0.000 1.249 2 K HN 0.556 nan 8.250 nan 0.000 0.442 3 I N 5.283 125.627 120.570 -0.375 0.000 2.769 3 I HA 0.531 4.702 4.170 0.001 0.000 0.298 3 I C -1.580 174.255 176.117 -0.471 0.000 1.128 3 I CA -1.089 59.812 61.300 -0.665 0.000 1.031 3 I CB 1.726 38.761 38.000 -1.609 0.000 1.235 3 I HN 0.636 nan 8.210 nan 0.000 0.423 4 I N 7.422 127.785 120.570 -0.345 0.000 2.499 4 I HA 0.404 4.575 4.170 0.001 0.000 0.288 4 I C -0.892 175.047 176.117 -0.298 0.000 1.048 4 I CA -0.772 60.336 61.300 -0.320 0.000 1.062 4 I CB 1.896 39.737 38.000 -0.264 0.000 1.238 4 I HN 0.276 nan 8.210 nan 0.000 0.426 5 I N 5.595 125.959 120.570 -0.343 0.000 2.359 5 I HA 0.394 4.564 4.170 0.001 0.000 0.294 5 I C -0.499 175.488 176.117 -0.216 0.000 0.987 5 I CA -0.415 60.767 61.300 -0.197 0.000 1.225 5 I CB 0.833 38.731 38.000 -0.170 0.000 1.366 5 I HN 0.312 nan 8.210 nan 0.000 0.466 6 F N 3.818 123.830 119.950 0.104 0.000 2.443 6 F HA 0.355 4.882 4.527 0.001 0.000 0.335 6 F C 1.721 177.602 175.800 0.136 0.000 1.104 6 F CA -0.574 57.509 58.000 0.138 0.000 1.013 6 F CB 1.207 40.306 39.000 0.165 0.000 1.136 6 F HN 0.442 nan 8.300 nan 0.000 0.470 7 E N 1.329 121.704 120.200 0.291 0.000 2.331 7 E HA -0.153 4.198 4.350 0.001 0.000 0.199 7 E C -0.063 176.635 176.600 0.162 0.000 1.008 7 E CA 1.105 57.628 56.400 0.205 0.000 0.843 7 E CB 0.069 29.867 29.700 0.165 0.000 0.761 7 E HN 0.716 nan 8.360 nan 0.000 0.507 8 Q N -0.415 119.497 119.800 0.187 0.000 2.553 8 Q HA 0.228 4.569 4.340 0.001 0.000 0.293 8 Q C -0.528 175.523 176.000 0.086 0.000 1.038 8 Q CA -0.749 55.126 55.803 0.119 0.000 0.777 8 Q CB 1.874 30.651 28.738 0.065 0.000 1.487 8 Q HN 0.058 nan 8.270 nan 0.000 0.426 9 E N 0.522 120.738 120.200 0.026 0.000 2.391 9 E HA 0.085 4.436 4.350 0.001 0.000 0.255 9 E C -0.451 176.000 176.600 -0.248 0.000 1.187 9 E CA -0.453 55.893 56.400 -0.090 0.000 0.941 9 E CB 0.271 29.935 29.700 -0.060 0.000 1.010 9 E HN 0.556 nan 8.360 nan 0.000 0.458 10 N N 0.230 118.625 118.700 -0.508 0.000 2.741 10 N HA -0.249 4.492 4.740 0.001 0.000 0.250 10 N C -0.804 174.373 175.510 -0.554 0.000 1.115 10 N CA 1.274 53.975 53.050 -0.582 0.000 0.724 10 N CB -1.455 36.894 38.487 -0.231 0.000 1.090 10 N HN 0.658 nan 8.380 nan 0.000 0.558 11 F N -2.104 117.652 119.950 -0.322 0.000 3.074 11 F HA -0.272 4.256 4.527 0.001 0.000 0.287 11 F C 0.724 176.194 175.800 -0.551 0.000 0.932 11 F CA 0.663 58.110 58.000 -0.922 0.000 0.995 11 F CB -1.909 36.430 39.000 -1.103 0.000 0.966 11 F HN 0.123 nan 8.300 nan 0.000 0.721 12 Q N 0.345 120.105 119.800 -0.066 0.000 2.241 12 Q HA 0.781 5.122 4.340 0.001 0.000 0.262 12 Q C 0.943 177.052 176.000 0.182 0.000 1.014 12 Q CA 0.067 55.905 55.803 0.059 0.000 0.885 12 Q CB 1.926 30.670 28.738 0.009 0.000 1.311 12 Q HN 0.637 nan 8.270 nan 0.000 0.461 13 G N 0.690 109.569 108.800 0.133 0.000 2.725 13 G HA2 -0.194 3.767 3.960 0.001 0.000 0.220 13 G HA3 -0.194 3.767 3.960 0.001 0.000 0.220 13 G C -0.735 174.269 174.900 0.174 0.000 1.357 13 G CA -0.612 44.528 45.100 0.066 0.000 0.866 13 G HN 0.659 nan 8.290 nan 0.000 0.548 14 H N 0.175 119.298 119.070 0.088 0.000 2.871 14 H HA 0.497 5.053 4.556 0.001 0.000 0.355 14 H C 1.210 176.409 175.328 -0.215 0.000 1.092 14 H CA 0.561 56.576 56.048 -0.055 0.000 1.420 14 H CB 0.878 30.613 29.762 -0.045 0.000 1.400 14 H HN 1.001 nan 8.280 nan 0.000 0.604 15 S N 2.743 118.203 115.700 -0.400 0.000 2.648 15 S HA 0.516 4.986 4.470 0.001 0.000 0.305 15 S C -0.711 173.277 174.600 -1.021 0.000 1.094 15 S CA -0.920 56.827 58.200 -0.755 0.000 0.983 15 S CB 2.220 64.911 63.200 -0.849 0.000 1.101 15 S HN 0.707 nan 8.310 nan 0.000 0.514 16 H N 0.441 119.298 119.070 -0.356 0.000 3.181 16 H HA 0.400 4.957 4.556 0.001 0.000 0.331 16 H C -1.147 174.018 175.328 -0.271 0.000 0.988 16 H CA -0.337 55.566 56.048 -0.241 0.000 1.449 16 H CB 1.341 30.994 29.762 -0.182 0.000 1.749 16 H HN 0.848 nan 8.280 nan 0.000 0.501 17 E N 4.149 124.259 120.200 -0.150 0.000 2.249 17 E HA 0.500 4.850 4.350 0.001 0.000 0.280 17 E C -0.901 175.635 176.600 -0.107 0.000 1.016 17 E CA -0.563 55.743 56.400 -0.158 0.000 0.830 17 E CB 1.032 30.656 29.700 -0.127 0.000 1.081 17 E HN 0.438 nan 8.360 nan 0.000 0.395 18 L N 2.603 123.735 121.223 -0.151 0.000 2.354 18 L HA 0.389 4.729 4.340 0.001 0.000 0.264 18 L C 0.334 177.286 176.870 0.137 0.000 1.008 18 L CA -0.563 54.254 54.840 -0.038 0.000 0.819 18 L CB 2.120 44.114 42.059 -0.107 0.000 1.339 18 L HN 0.662 nan 8.230 nan 0.000 0.420 19 S N -1.293 114.593 115.700 0.311 0.000 2.893 19 S HA 0.523 4.994 4.470 0.001 0.000 0.258 19 S C 0.044 174.822 174.600 0.296 0.000 1.034 19 S CA 0.082 58.502 58.200 0.368 0.000 1.167 19 S CB 0.919 64.222 63.200 0.171 0.000 1.137 19 S HN 0.889 nan 8.310 nan 0.000 0.650 20 G N 1.077 110.079 108.800 0.338 0.000 2.600 20 G HA2 0.633 4.593 3.960 0.001 0.000 0.293 20 G HA3 0.633 4.593 3.960 0.001 0.000 0.293 20 G C -3.511 171.496 174.900 0.178 0.000 1.408 20 G CA -1.288 43.886 45.100 0.123 0.000 0.782 20 G HN 0.047 nan 8.290 nan 0.000 0.482 21 P HA 0.300 nan 4.420 nan 0.000 0.265 21 P C -0.425 176.937 177.300 0.104 0.000 1.187 21 P CA -0.013 63.143 63.100 0.094 0.000 0.766 21 P CB 0.790 32.505 31.700 0.026 0.000 0.820 22 C N 6.238 125.604 119.300 0.109 0.000 2.571 22 C HA 0.377 4.838 4.460 0.001 0.000 0.343 22 C C -1.576 173.436 174.990 0.037 0.000 1.082 22 C CA -1.955 57.102 59.018 0.064 0.000 1.339 22 C CB 0.810 28.588 27.740 0.064 0.000 1.893 22 C HN 0.541 nan 8.230 nan 0.000 0.445 23 P HA 0.009 nan 4.420 nan 0.000 0.226 23 P C -0.108 177.182 177.300 -0.016 0.000 1.153 23 P CA 1.092 64.179 63.100 -0.022 0.000 0.777 23 P CB 0.223 31.904 31.700 -0.032 0.000 0.794 24 N N -0.077 118.618 118.700 -0.009 0.000 2.594 24 N HA 0.112 4.853 4.740 0.001 0.000 0.280 24 N C 0.627 176.122 175.510 -0.026 0.000 1.156 24 N CA -0.338 52.704 53.050 -0.013 0.000 0.831 24 N CB 0.793 39.270 38.487 -0.017 0.000 1.379 24 N HN -0.327 nan 8.380 nan 0.000 0.536 25 L N 3.397 124.601 121.223 -0.033 0.000 2.187 25 L HA -0.140 4.201 4.340 0.001 0.000 0.213 25 L C 2.387 179.191 176.870 -0.110 0.000 1.100 25 L CA 1.492 56.287 54.840 -0.076 0.000 0.765 25 L CB -0.474 41.533 42.059 -0.087 0.000 0.904 25 L HN 0.655 nan 8.230 nan 0.000 0.437 26 K N -0.712 119.642 120.400 -0.076 0.000 2.280 26 K HA -0.140 4.180 4.320 0.001 0.000 0.202 26 K C 0.622 177.180 176.600 -0.070 0.000 1.047 26 K CA 0.893 57.134 56.287 -0.077 0.000 0.942 26 K CB -0.257 32.217 32.500 -0.043 0.000 0.739 26 K HN 0.180 nan 8.250 nan 0.000 0.457 27 E N 1.281 121.448 120.200 -0.056 0.000 2.651 27 E HA 0.004 4.355 4.350 0.001 0.000 0.236 27 E C 0.538 177.113 176.600 -0.043 0.000 1.422 27 E CA 0.382 56.758 56.400 -0.039 0.000 1.534 27 E CB 0.382 30.066 29.700 -0.026 0.000 1.381 27 E HN 0.632 nan 8.360 nan 0.000 0.435 28 G N 0.086 108.813 108.800 -0.120 0.000 3.581 28 G HA2 0.036 3.996 3.960 0.001 0.000 0.248 28 G HA3 0.036 3.996 3.960 0.001 0.000 0.248 28 G C 0.397 175.182 174.900 -0.193 0.000 1.037 28 G CA -0.384 44.672 45.100 -0.073 0.000 0.902 28 G HN 0.200 nan 8.290 nan 0.000 0.512 29 M N 1.651 120.947 119.600 -0.508 0.000 2.268 29 M HA 0.227 4.707 4.480 0.001 0.000 0.349 29 M C 0.849 177.045 176.300 -0.173 0.000 1.485 29 M CA 0.223 55.202 55.300 -0.535 0.000 1.094 29 M CB 0.818 33.056 32.600 -0.603 0.000 1.843 29 M HN 0.033 nan 8.290 nan 0.000 0.460 30 E N 4.313 124.479 120.200 -0.056 0.000 2.140 30 E HA 0.032 4.383 4.350 0.001 0.000 0.191 30 E C -0.280 176.318 176.600 -0.005 0.000 0.973 30 E CA 0.901 57.295 56.400 -0.011 0.000 0.829 30 E CB 0.396 30.113 29.700 0.027 0.000 0.781 30 E HN 0.691 nan 8.360 nan 0.000 0.466 31 K N -1.133 119.273 120.400 0.010 0.000 2.562 31 K HA 0.598 4.918 4.320 0.001 0.000 0.267 31 K C -1.367 175.269 176.600 0.061 0.000 0.938 31 K CA -0.717 55.590 56.287 0.034 0.000 0.840 31 K CB 1.722 34.249 32.500 0.045 0.000 1.390 31 K HN -0.111 nan 8.250 nan 0.000 0.428 32 A N 1.628 124.497 122.820 0.082 0.000 2.650 32 A HA 0.444 4.765 4.320 0.001 0.000 0.320 32 A C 0.941 178.680 177.584 0.258 0.000 1.466 32 A CA 0.039 52.140 52.037 0.105 0.000 1.099 32 A CB -0.247 18.757 19.000 0.007 0.000 1.136 32 A HN 0.921 nan 8.150 nan 0.000 0.532 33 G N 1.255 110.199 108.800 0.241 0.000 2.408 33 G HA2 0.250 4.210 3.960 0.001 0.000 0.215 33 G HA3 0.250 4.210 3.960 0.001 0.000 0.215 33 G C 0.711 175.812 174.900 0.335 0.000 1.156 33 G CA 1.139 46.400 45.100 0.268 0.000 0.793 33 G HN 1.387 nan 8.290 nan 0.000 0.535 34 S N -2.083 113.811 115.700 0.324 0.000 2.588 34 S HA 0.651 5.122 4.470 0.001 0.000 0.269 34 S C -1.581 173.242 174.600 0.370 0.000 1.157 34 S CA -0.780 57.612 58.200 0.320 0.000 0.824 34 S CB 2.417 65.529 63.200 -0.147 0.000 1.126 34 S HN 0.343 nan 8.310 nan 0.000 0.464 35 V N 1.477 121.654 119.914 0.438 0.000 2.709 35 V HA 0.736 4.857 4.120 0.001 0.000 0.308 35 V C -1.392 175.046 176.094 0.573 0.000 1.062 35 V CA -0.639 61.825 62.300 0.273 0.000 0.901 35 V CB 1.606 33.194 31.823 -0.390 0.000 1.003 35 V HN 0.932 nan 8.190 nan 0.000 0.425 36 L N 5.620 127.058 121.223 0.358 0.000 2.376 36 L HA 0.721 5.061 4.340 0.001 0.000 0.275 36 L C -0.773 176.135 176.870 0.064 0.000 0.987 36 L CA -0.159 54.815 54.840 0.222 0.000 0.828 36 L CB 1.895 44.013 42.059 0.099 0.000 1.249 36 L HN 0.438 nan 8.230 nan 0.000 0.409 37 V N 6.395 126.386 119.914 0.129 0.000 2.328 37 V HA 0.327 4.448 4.120 0.001 0.000 0.278 37 V C 0.667 176.819 176.094 0.097 0.000 1.021 37 V CA -0.501 61.847 62.300 0.079 0.000 0.838 37 V CB 1.023 32.982 31.823 0.227 0.000 0.999 37 V HN 0.828 nan 8.190 nan 0.000 0.447 38 Q N 3.539 123.376 119.800 0.062 0.000 2.123 38 Q HA 0.236 4.577 4.340 0.001 0.000 0.196 38 Q C 0.812 176.882 176.000 0.117 0.000 0.958 38 Q CA 1.088 56.933 55.803 0.070 0.000 0.841 38 Q CB 0.445 29.210 28.738 0.046 0.000 0.915 38 Q HN 0.800 nan 8.270 nan 0.000 0.455 39 A N 0.167 123.099 122.820 0.187 0.000 2.476 39 A HA 0.661 4.982 4.320 0.001 0.000 0.280 39 A C -0.223 177.576 177.584 0.358 0.000 1.081 39 A CA -0.024 52.141 52.037 0.212 0.000 0.753 39 A CB 1.270 20.369 19.000 0.165 0.000 1.248 39 A HN 0.188 nan 8.150 nan 0.000 0.424 40 G N 1.539 110.520 108.800 0.302 0.000 3.257 40 G HA2 0.868 4.829 3.960 0.001 0.000 0.205 40 G HA3 0.868 4.829 3.960 0.001 0.000 0.205 40 G C -2.657 172.317 174.900 0.123 0.000 1.234 40 G CA -1.111 44.195 45.100 0.343 0.000 0.918 40 G HN 0.621 nan 8.290 nan 0.000 0.602 41 P HA 0.507 nan 4.420 nan 0.000 0.281 41 P C -1.666 175.705 177.300 0.119 0.000 1.264 41 P CA -0.433 62.789 63.100 0.203 0.000 0.824 41 P CB 1.712 33.500 31.700 0.147 0.000 1.092 42 W N -0.527 120.840 121.300 0.113 0.000 2.902 42 W HA 0.569 5.230 4.660 0.000 0.000 0.346 42 W C -0.885 175.712 176.519 0.130 0.000 1.139 42 W CA -0.584 56.825 57.345 0.106 0.000 1.139 42 W CB 1.500 31.008 29.460 0.080 0.000 1.439 42 W HN 0.097 nan 8.180 nan 0.000 0.558 43 V N 1.934 122.052 119.914 0.341 0.000 2.577 43 V HA 0.889 5.009 4.120 0.001 0.000 0.303 43 V C -0.376 175.816 176.094 0.163 0.000 1.042 43 V CA -0.482 61.904 62.300 0.143 0.000 0.872 43 V CB 1.042 32.820 31.823 -0.075 0.000 0.998 43 V HN 0.639 nan 8.190 nan 0.000 0.423 44 G N 5.140 114.061 108.800 0.202 0.000 2.417 44 G HA2 0.668 4.628 3.960 0.001 0.000 0.334 44 G HA3 0.668 4.628 3.960 0.001 0.000 0.334 44 G C -1.784 173.170 174.900 0.089 0.000 1.150 44 G CA -0.451 44.819 45.100 0.285 0.000 0.923 44 G HN 0.664 nan 8.290 nan 0.000 0.485 45 Y N -0.701 119.729 120.300 0.216 0.000 2.485 45 Y HA 0.353 4.903 4.550 0.001 0.000 0.345 45 Y C 1.353 177.385 175.900 0.220 0.000 0.998 45 Y CA -1.065 57.115 58.100 0.134 0.000 1.059 45 Y CB 2.425 40.921 38.460 0.061 0.000 1.234 45 Y HN 0.720 nan 8.280 nan 0.000 0.461 46 E N 0.920 121.338 120.200 0.364 0.000 2.106 46 E HA -0.115 4.236 4.350 0.001 0.000 0.192 46 E C -0.403 176.329 176.600 0.220 0.000 0.984 46 E CA 1.009 57.617 56.400 0.347 0.000 0.806 46 E CB 0.329 30.204 29.700 0.291 0.000 0.750 46 E HN 0.754 nan 8.360 nan 0.000 0.458 47 Q N -0.117 119.791 119.800 0.180 0.000 2.240 47 Q HA 0.574 4.914 4.340 0.001 0.000 0.260 47 Q C -0.612 175.429 176.000 0.068 0.000 1.018 47 Q CA -0.688 55.177 55.803 0.102 0.000 0.898 47 Q CB 1.685 30.463 28.738 0.066 0.000 1.301 47 Q HN 0.201 nan 8.270 nan 0.000 0.469 48 A N 0.933 123.769 122.820 0.027 0.000 2.366 48 A HA 0.124 4.445 4.320 0.001 0.000 0.250 48 A C 0.087 177.634 177.584 -0.061 0.000 1.099 48 A CA 0.276 52.309 52.037 -0.007 0.000 0.794 48 A CB -0.306 18.689 19.000 -0.008 0.000 1.056 48 A HN 0.992 nan 8.150 nan 0.000 0.499 49 N N -2.168 116.481 118.700 -0.085 0.000 2.735 49 N HA -0.186 4.555 4.740 0.001 0.000 0.248 49 N C -0.032 175.311 175.510 -0.279 0.000 1.083 49 N CA 0.906 53.875 53.050 -0.135 0.000 0.703 49 N CB -1.909 36.522 38.487 -0.094 0.000 1.005 49 N HN 1.088 nan 8.380 nan 0.000 0.550 50 C N -1.743 117.278 119.300 -0.464 0.000 4.167 50 C HA -0.235 4.226 4.460 0.001 0.000 0.302 50 C C 0.427 174.823 174.990 -0.990 0.000 1.384 50 C CA 0.630 58.866 59.018 -1.303 0.000 2.041 50 C CB -1.648 25.399 27.740 -1.155 0.000 1.303 50 C HN 0.287 nan 8.230 nan 0.000 0.718 51 K N 0.098 120.284 120.400 -0.356 0.000 2.340 51 K HA 0.763 5.083 4.320 0.001 0.000 0.244 51 K C 0.583 177.256 176.600 0.120 0.000 0.973 51 K CA 0.681 56.928 56.287 -0.068 0.000 0.828 51 K CB 1.759 34.230 32.500 -0.049 0.000 1.226 51 K HN 1.069 nan 8.250 nan 0.000 0.437 52 G N 0.962 109.837 108.800 0.125 0.000 2.627 52 G HA2 -0.230 3.730 3.960 0.001 0.000 0.214 52 G HA3 -0.230 3.730 3.960 0.001 0.000 0.214 52 G C -0.738 174.206 174.900 0.073 0.000 1.331 52 G CA -0.545 44.618 45.100 0.105 0.000 0.891 52 G HN 0.605 nan 8.290 nan 0.000 0.539 53 E N 0.303 120.487 120.200 -0.027 0.000 2.452 53 E HA 0.292 4.642 4.350 0.001 0.000 0.261 53 E C 0.668 176.927 176.600 -0.568 0.000 0.987 53 E CA 0.412 56.662 56.400 -0.251 0.000 0.926 53 E CB 0.181 29.739 29.700 -0.238 0.000 0.934 53 E HN 0.446 nan 8.360 nan 0.000 0.452 54 Q N 2.325 121.721 119.800 -0.673 0.000 2.214 54 Q HA 0.461 4.802 4.340 0.001 0.000 0.251 54 Q C -1.208 174.204 176.000 -0.979 0.000 0.936 54 Q CA -0.544 54.788 55.803 -0.785 0.000 0.894 54 Q CB 1.274 29.700 28.738 -0.520 0.000 1.252 54 Q HN 0.371 nan 8.270 nan 0.000 0.448 55 F N 0.049 119.890 119.950 -0.181 0.000 2.585 55 F HA 0.303 4.830 4.527 0.001 0.000 0.319 55 F C -0.607 174.979 175.800 -0.357 0.000 1.165 55 F CA -0.941 56.931 58.000 -0.212 0.000 0.949 55 F CB 1.219 40.125 39.000 -0.157 0.000 1.218 55 F HN 0.159 nan 8.300 nan 0.000 0.453 56 V N 4.126 123.929 119.914 -0.185 0.000 2.461 56 V HA 0.305 4.425 4.120 0.001 0.000 0.275 56 V C -0.579 175.307 176.094 -0.346 0.000 1.047 56 V CA -0.363 61.847 62.300 -0.149 0.000 0.955 56 V CB 0.725 32.529 31.823 -0.032 0.000 0.988 56 V HN 0.480 nan 8.190 nan 0.000 0.471 57 F N 3.324 123.282 119.950 0.013 0.000 2.427 57 F HA 0.525 5.053 4.527 0.001 0.000 0.348 57 F C 0.540 176.447 175.800 0.178 0.000 1.125 57 F CA -0.517 57.422 58.000 -0.102 0.000 0.989 57 F CB 1.383 40.199 39.000 -0.306 0.000 1.165 57 F HN 0.478 nan 8.300 nan 0.000 0.442 58 E N 1.352 121.847 120.200 0.491 0.000 2.243 58 E HA 0.280 4.631 4.350 0.001 0.000 0.260 58 E C -0.728 176.124 176.600 0.420 0.000 0.985 58 E CA -1.412 55.225 56.400 0.394 0.000 0.858 58 E CB 1.467 31.339 29.700 0.286 0.000 1.210 58 E HN 0.371 nan 8.360 nan 0.000 0.411 59 K N 0.866 121.437 120.400 0.285 0.000 2.466 59 K HA 0.154 4.474 4.320 0.001 0.000 0.278 59 K C -0.104 176.610 176.600 0.190 0.000 1.048 59 K CA 0.880 57.301 56.287 0.224 0.000 1.088 59 K CB -0.264 32.328 32.500 0.153 0.000 0.884 59 K HN 0.689 nan 8.250 nan 0.000 0.478 60 G N 3.103 112.011 108.800 0.180 0.000 2.339 60 G HA2 -0.026 3.934 3.960 0.001 0.000 0.275 60 G HA3 -0.026 3.934 3.960 0.001 0.000 0.275 60 G C -1.742 173.222 174.900 0.107 0.000 1.323 60 G CA -0.897 44.252 45.100 0.082 0.000 0.927 60 G HN 0.564 nan 8.290 nan 0.000 0.486 61 E N -0.622 119.575 120.200 -0.004 0.000 2.212 61 E HA 0.576 4.927 4.350 0.001 0.000 0.268 61 E C -1.700 174.938 176.600 0.063 0.000 0.902 61 E CA -0.714 55.792 56.400 0.177 0.000 0.779 61 E CB 2.446 32.270 29.700 0.206 0.000 1.172 61 E HN 0.399 nan 8.360 nan 0.000 0.409 62 Y N 1.625 122.234 120.300 0.515 0.000 2.748 62 Y HA 0.188 4.739 4.550 0.001 0.000 0.359 62 Y C -1.698 174.362 175.900 0.267 0.000 1.030 62 Y CA -2.104 56.262 58.100 0.443 0.000 1.169 62 Y CB 1.025 39.890 38.460 0.676 0.000 1.127 62 Y HN 0.472 nan 8.280 nan 0.000 0.644 63 P HA -0.174 nan 4.420 nan 0.000 0.221 63 P C 0.262 177.422 177.300 -0.233 0.000 1.145 63 P CA 1.288 64.162 63.100 -0.376 0.000 0.795 63 P CB 0.963 32.515 31.700 -0.247 0.000 0.775 64 R N -1.295 119.142 120.500 -0.106 0.000 2.710 64 R HA 0.172 4.513 4.340 0.001 0.000 0.270 64 R C 0.834 176.813 176.300 -0.535 0.000 1.021 64 R CA -0.870 55.092 56.100 -0.231 0.000 0.889 64 R CB 0.382 30.454 30.300 -0.379 0.000 1.243 64 R HN -0.069 nan 8.270 nan 0.000 0.464 65 W N 2.931 123.884 121.300 -0.579 0.000 2.596 65 W HA -0.083 4.577 4.660 0.001 0.000 0.255 65 W C -0.340 175.518 176.519 -1.101 0.000 1.232 65 W CA 1.027 57.681 57.345 -1.152 0.000 1.230 65 W CB -0.035 29.135 29.460 -0.482 0.000 1.141 65 W HN 0.558 nan 8.180 nan 0.000 0.628 66 D N 0.140 119.762 120.400 -1.297 0.000 2.501 66 D HA 0.073 4.714 4.640 0.001 0.000 0.226 66 D C 0.843 176.793 176.300 -0.583 0.000 1.198 66 D CA -0.191 53.188 54.000 -1.036 0.000 0.830 66 D CB -0.051 39.960 40.800 -1.315 0.000 1.014 66 D HN 0.008 nan 8.370 nan 0.000 0.496 67 S N -0.263 115.148 115.700 -0.481 0.000 2.502 67 S HA 0.104 4.574 4.470 0.001 0.000 0.215 67 S C 0.987 175.737 174.600 0.251 0.000 1.009 67 S CA -0.251 57.919 58.200 -0.050 0.000 0.908 67 S CB -0.137 63.159 63.200 0.160 0.000 0.801 67 S HN 0.648 nan 8.310 nan 0.000 0.505 68 W N 0.714 122.074 121.300 0.099 0.000 2.873 68 W HA 0.514 5.174 4.660 0.001 0.000 0.282 68 W C 0.586 177.058 176.519 -0.077 0.000 1.118 68 W CA 0.366 57.657 57.345 -0.089 0.000 1.480 68 W CB -0.397 28.781 29.460 -0.470 0.000 0.954 68 W HN -0.019 nan 8.180 nan 0.000 0.591 69 T N -0.269 114.154 114.554 -0.218 0.000 2.762 69 T HA 0.589 4.940 4.350 0.001 0.000 0.272 69 T C 0.909 175.582 174.700 -0.044 0.000 0.982 69 T CA 0.609 62.705 62.100 -0.007 0.000 1.013 69 T CB 0.852 69.644 68.868 -0.128 0.000 1.309 69 T HN 0.146 nan 8.240 nan 0.000 0.572 70 S N 0.824 116.571 115.700 0.079 0.000 3.898 70 S HA -0.300 4.170 4.470 0.001 0.000 0.549 70 S C 1.023 175.754 174.600 0.218 0.000 2.085 70 S CA 1.966 60.241 58.200 0.124 0.000 4.077 70 S CB -0.966 62.304 63.200 0.118 0.000 1.039 70 S HN 1.083 nan 8.310 nan 0.000 0.777 71 R N -1.827 118.719 120.500 0.076 0.000 1.523 71 R HA 0.012 4.353 4.340 0.001 0.000 0.204 71 R C 0.036 176.350 176.300 0.022 0.000 0.639 71 R CA 0.668 56.807 56.100 0.066 0.000 2.050 71 R CB -0.953 29.428 30.300 0.134 0.000 1.228 71 R HN 0.868 nan 8.270 nan 0.000 0.487 72 T N 0.010 114.572 114.554 0.013 0.000 2.733 72 T HA 0.225 4.576 4.350 0.001 0.000 0.312 72 T C -1.382 173.277 174.700 -0.068 0.000 1.590 72 T CA -0.019 62.064 62.100 -0.029 0.000 1.005 72 T CB 1.976 70.891 68.868 0.079 0.000 1.528 72 T HN 0.285 nan 8.240 nan 0.000 0.496 73 D N 0.306 120.652 120.400 -0.090 0.000 2.474 73 D HA 0.154 4.794 4.640 0.001 0.000 0.213 73 D C 0.778 177.145 176.300 0.113 0.000 1.120 73 D CA -0.153 53.827 54.000 -0.033 0.000 0.836 73 D CB 0.220 40.904 40.800 -0.194 0.000 1.019 73 D HN 0.369 nan 8.370 nan 0.000 0.507 74 S N 0.494 116.251 115.700 0.095 0.000 2.549 74 S HA 0.265 4.735 4.470 0.001 0.000 0.286 74 S C -0.412 174.304 174.600 0.192 0.000 1.314 74 S CA -0.368 57.907 58.200 0.125 0.000 1.062 74 S CB 0.225 63.492 63.200 0.111 0.000 0.865 74 S HN 0.256 nan 8.310 nan 0.000 0.498 75 L N 4.946 126.257 121.223 0.146 0.000 2.491 75 L HA 0.495 4.836 4.340 0.001 0.000 0.267 75 L C 0.285 177.213 176.870 0.096 0.000 0.971 75 L CA 0.368 55.295 54.840 0.145 0.000 0.857 75 L CB 1.609 43.683 42.059 0.025 0.000 1.226 75 L HN 0.741 nan 8.230 nan 0.000 0.408 76 S N 0.379 116.159 115.700 0.134 0.000 2.506 76 S HA 0.292 4.762 4.470 0.001 0.000 0.219 76 S C 0.209 174.853 174.600 0.073 0.000 1.031 76 S CA 0.372 58.621 58.200 0.081 0.000 0.911 76 S CB 0.357 63.604 63.200 0.078 0.000 0.812 76 S HN 0.708 nan 8.310 nan 0.000 0.497 77 S N 0.325 116.108 115.700 0.138 0.000 2.579 77 S HA 0.821 5.292 4.470 0.001 0.000 0.272 77 S C -1.269 173.490 174.600 0.265 0.000 1.141 77 S CA -0.861 57.419 58.200 0.133 0.000 0.843 77 S CB 1.785 65.010 63.200 0.042 0.000 1.122 77 S HN 0.162 nan 8.310 nan 0.000 0.468 78 L N 0.995 122.363 121.223 0.242 0.000 2.465 78 L HA 0.799 5.140 4.340 0.001 0.000 0.257 78 L C -0.825 176.286 176.870 0.401 0.000 0.988 78 L CA -0.749 54.298 54.840 0.346 0.000 0.827 78 L CB 2.534 44.715 42.059 0.203 0.000 1.397 78 L HN 1.053 nan 8.230 nan 0.000 0.410 79 R N 1.075 121.857 120.500 0.469 0.000 2.663 79 R HA 0.628 4.968 4.340 0.001 0.000 0.267 79 R C -3.201 173.046 176.300 -0.088 0.000 1.038 79 R CA -1.768 54.461 56.100 0.214 0.000 0.886 79 R CB 1.756 32.142 30.300 0.144 0.000 1.249 79 R HN 0.109 nan 8.270 nan 0.000 0.463 80 P HA 0.197 nan 4.420 nan 0.000 0.275 80 P C -0.542 176.543 177.300 -0.358 0.000 1.228 80 P CA -0.269 62.276 63.100 -0.925 0.000 0.786 80 P CB 0.590 31.718 31.700 -0.953 0.000 0.927 81 I N 2.384 122.796 120.570 -0.262 0.000 2.428 81 I HA 0.141 4.311 4.170 0.001 0.000 0.289 81 I C 0.879 176.930 176.117 -0.110 0.000 1.019 81 I CA -0.456 60.779 61.300 -0.109 0.000 1.351 81 I CB 0.553 38.526 38.000 -0.044 0.000 1.412 81 I HN 0.134 nan 8.210 nan 0.000 0.513 82 K N 4.587 124.946 120.400 -0.069 0.000 2.416 82 K HA 0.266 4.587 4.320 0.001 0.000 0.283 82 K C -0.620 175.954 176.600 -0.042 0.000 1.037 82 K CA -0.264 55.988 56.287 -0.058 0.000 0.995 82 K CB 0.782 33.259 32.500 -0.039 0.000 0.938 82 K HN 0.307 nan 8.250 nan 0.000 0.475 83 V N 3.790 123.678 119.914 -0.043 0.000 2.904 83 V HA 0.129 4.249 4.120 0.001 0.000 0.305 83 V C 0.119 176.202 176.094 -0.018 0.000 1.067 83 V CA -0.330 61.954 62.300 -0.027 0.000 1.044 83 V CB 1.132 32.939 31.823 -0.027 0.000 1.050 83 V HN 0.937 nan 8.190 nan 0.000 0.475 84 D N 0.000 120.394 120.400 -0.010 0.000 6.856 84 D HA 0.000 4.641 4.640 0.001 0.000 0.175 84 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 84 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 84 D HN 0.000 nan 8.370 nan 0.000 0.683