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 3bn7_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXLFHQVFFW LKNPGDKADR DKLIAGLKAL KAIDVIQQLH VGVPAATEKR DATA SEQUENCE DVVDNSYDVS ELXVFKSVED QKRYRDHPLL QKFVADCSHL WSKVVVYDSX DATA SEQUENCE SV 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 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.967 174.900 0.112 0.000 0.946 0 G CA 0.000 45.156 45.100 0.094 0.000 0.502 3 F N 3.602 123.624 119.950 0.121 0.000 2.361 3 F HA 0.386 4.911 4.527 -0.003 0.000 0.364 3 F C 0.122 176.017 175.800 0.159 0.000 1.117 3 F CA -0.450 57.607 58.000 0.094 0.000 1.071 3 F CB 0.819 39.845 39.000 0.043 0.000 1.188 3 F HN 0.411 nan 8.300 nan 0.000 0.464 4 H N 3.455 122.613 119.070 0.147 0.000 2.641 4 H HA 0.460 5.015 4.556 -0.001 0.000 0.295 4 H C -1.044 174.311 175.328 0.045 0.000 1.070 4 H CA -0.410 55.718 56.048 0.133 0.000 1.257 4 H CB 0.577 30.471 29.762 0.220 0.000 1.393 4 H HN 0.623 nan 8.280 nan 0.000 0.464 5 Q N 4.078 123.748 119.800 -0.217 0.000 2.331 5 Q HA 0.578 4.917 4.340 -0.002 0.000 0.267 5 Q C -1.165 174.550 176.000 -0.475 0.000 1.006 5 Q CA -1.042 54.583 55.803 -0.297 0.000 0.818 5 Q CB 2.793 31.509 28.738 -0.037 0.000 1.276 5 Q HN 0.405 nan 8.270 nan 0.000 0.450 6 V N 2.759 122.246 119.914 -0.712 0.000 2.709 6 V HA 0.568 4.687 4.120 -0.002 0.000 0.308 6 V C -1.131 174.377 176.094 -0.976 0.000 1.062 6 V CA -0.820 61.052 62.300 -0.714 0.000 0.901 6 V CB 1.387 32.794 31.823 -0.694 0.000 1.003 6 V HN 0.593 nan 8.190 nan 0.000 0.425 7 F N 3.372 123.057 119.950 -0.441 0.000 2.507 7 F HA 0.755 5.280 4.527 -0.004 0.000 0.325 7 F C -0.529 175.018 175.800 -0.422 0.000 1.116 7 F CA -0.642 57.077 58.000 -0.468 0.000 0.930 7 F CB 1.761 40.418 39.000 -0.571 0.000 1.146 7 F HN 0.272 nan 8.300 nan 0.000 0.447 8 F N 1.960 121.844 119.950 -0.110 0.000 2.495 8 F HA 0.422 4.947 4.527 -0.003 0.000 0.327 8 F C -0.705 175.123 175.800 0.047 0.000 1.103 8 F CA -1.227 56.788 58.000 0.025 0.000 0.949 8 F CB 1.546 40.520 39.000 -0.043 0.000 1.142 8 F HN 0.331 nan 8.300 nan 0.000 0.457 9 W N 5.210 126.711 121.300 0.335 0.000 2.417 9 W HA 0.505 5.166 4.660 0.001 0.000 0.315 9 W C -0.722 175.977 176.519 0.300 0.000 1.045 9 W CA -0.832 56.683 57.345 0.283 0.000 1.221 9 W CB 1.632 31.217 29.460 0.208 0.000 1.309 9 W HN 0.254 nan 8.180 nan 0.000 0.453 10 L N 3.548 125.008 121.223 0.394 0.000 2.417 10 L HA 0.082 4.421 4.340 -0.002 0.000 0.268 10 L C 1.684 178.713 176.870 0.264 0.000 1.158 10 L CA 0.016 55.036 54.840 0.301 0.000 0.819 10 L CB 0.824 42.992 42.059 0.183 0.000 1.112 10 L HN 0.427 nan 8.230 nan 0.000 0.458 11 K N 1.042 121.565 120.400 0.204 0.000 2.152 11 K HA -0.140 4.178 4.320 -0.002 0.000 0.206 11 K C 0.473 177.143 176.600 0.118 0.000 1.048 11 K CA 1.167 57.542 56.287 0.146 0.000 0.933 11 K CB -0.081 32.477 32.500 0.098 0.000 0.721 11 K HN 0.383 nan 8.250 nan 0.000 0.447 12 N N 0.898 119.662 118.700 0.107 0.000 2.898 12 N HA 0.187 4.926 4.740 -0.002 0.000 0.245 12 N C -2.913 172.650 175.510 0.089 0.000 1.185 12 N CA -2.382 50.719 53.050 0.085 0.000 0.879 12 N CB 0.899 39.425 38.487 0.065 0.000 1.157 12 N HN -0.181 nan 8.380 nan 0.000 0.503 13 P HA 0.188 nan 4.420 nan 0.000 0.267 13 P C 0.840 178.176 177.300 0.060 0.000 1.200 13 P CA 0.449 63.607 63.100 0.096 0.000 0.772 13 P CB 0.646 32.414 31.700 0.114 0.000 0.855 14 G N 1.388 110.213 108.800 0.041 0.000 2.184 14 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.264 14 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.264 14 G C 0.166 175.082 174.900 0.027 0.000 0.975 14 G CA 0.050 45.165 45.100 0.025 0.000 0.642 14 G HN 0.672 nan 8.290 nan 0.000 0.536 15 D N 0.690 121.111 120.400 0.036 0.000 2.374 15 D HA 0.222 4.861 4.640 -0.002 0.000 0.240 15 D C 1.468 177.784 176.300 0.027 0.000 1.229 15 D CA 0.043 54.063 54.000 0.032 0.000 0.895 15 D CB 0.528 41.352 40.800 0.039 0.000 1.046 15 D HN 0.395 nan 8.370 nan 0.000 0.498 16 K N 3.308 123.720 120.400 0.021 0.000 2.063 16 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 16 K C 1.778 178.389 176.600 0.019 0.000 1.048 16 K CA 1.432 57.729 56.287 0.017 0.000 0.928 16 K CB 0.039 32.547 32.500 0.013 0.000 0.713 16 K HN 0.434 nan 8.250 nan 0.000 0.442 17 A N 1.624 124.456 122.820 0.021 0.000 1.892 17 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 17 A C 1.709 179.309 177.584 0.025 0.000 1.188 17 A CA 2.226 54.277 52.037 0.023 0.000 0.631 17 A CB -0.741 18.274 19.000 0.026 0.000 0.822 17 A HN 0.442 nan 8.150 nan 0.000 0.447 18 D N -1.088 119.328 120.400 0.027 0.000 2.117 18 D HA -0.122 4.517 4.640 -0.002 0.000 0.198 18 D C 2.086 178.396 176.300 0.017 0.000 0.982 18 D CA 1.287 55.298 54.000 0.020 0.000 0.828 18 D CB -0.360 40.454 40.800 0.025 0.000 0.967 18 D HN 0.513 nan 8.370 nan 0.000 0.464 19 R N 0.622 121.136 120.500 0.023 0.000 2.080 19 R HA -0.149 4.190 4.340 -0.002 0.000 0.236 19 R C 1.425 177.732 176.300 0.012 0.000 1.137 19 R CA 1.672 57.783 56.100 0.019 0.000 0.943 19 R CB 0.008 30.319 30.300 0.018 0.000 0.846 19 R HN 0.028 nan 8.270 nan 0.000 0.431 20 D N 0.152 120.561 120.400 0.015 0.000 2.149 20 D HA -0.185 4.454 4.640 -0.002 0.000 0.198 20 D C 1.667 177.980 176.300 0.021 0.000 0.990 20 D CA 1.165 55.174 54.000 0.015 0.000 0.839 20 D CB -0.127 40.683 40.800 0.016 0.000 0.948 20 D HN 0.292 nan 8.370 nan 0.000 0.460 21 K N 0.190 120.604 120.400 0.024 0.000 2.026 21 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 21 K C 2.082 178.712 176.600 0.050 0.000 1.048 21 K CA 0.609 56.917 56.287 0.035 0.000 0.929 21 K CB -0.171 32.345 32.500 0.027 0.000 0.713 21 K HN 0.001 nan 8.250 nan 0.000 0.439 22 L N 1.685 122.926 121.223 0.030 0.000 2.046 22 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 22 L C 1.948 178.836 176.870 0.030 0.000 1.077 22 L CA 1.554 56.419 54.840 0.043 0.000 0.747 22 L CB -0.347 41.694 42.059 -0.031 0.000 0.896 22 L HN 0.251 nan 8.230 nan 0.000 0.432 23 I N -0.499 120.068 120.570 -0.006 0.000 2.179 23 I HA -0.314 3.855 4.170 -0.002 0.000 0.242 23 I C 2.570 178.685 176.117 -0.003 0.000 1.088 23 I CA 1.302 62.590 61.300 -0.019 0.000 1.357 23 I CB -0.642 37.352 38.000 -0.009 0.000 1.051 23 I HN 0.360 nan 8.210 nan 0.000 0.409 24 A N 0.784 123.618 122.820 0.024 0.000 1.902 24 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 24 A C 2.428 180.043 177.584 0.053 0.000 1.181 24 A CA 1.849 53.903 52.037 0.029 0.000 0.623 24 A CB -1.405 17.617 19.000 0.037 0.000 0.818 24 A HN 0.471 nan 8.150 nan 0.000 0.443 25 G N -0.212 108.663 108.800 0.126 0.000 2.418 25 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.217 25 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.217 25 G C 1.564 176.477 174.900 0.022 0.000 1.158 25 G CA 1.020 46.273 45.100 0.254 0.000 0.771 25 G HN 0.426 nan 8.290 nan 0.000 0.545 26 L N 0.008 121.153 121.223 -0.130 0.000 1.994 26 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 26 L C 2.979 179.731 176.870 -0.196 0.000 1.071 26 L CA 1.427 56.059 54.840 -0.347 0.000 0.745 26 L CB -0.314 41.596 42.059 -0.249 0.000 0.892 26 L HN 0.151 nan 8.230 nan 0.000 0.431 27 K N 0.040 120.375 120.400 -0.108 0.000 2.103 27 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 27 K C 2.043 178.598 176.600 -0.075 0.000 1.048 27 K CA 1.363 57.598 56.287 -0.087 0.000 0.930 27 K CB -0.290 32.177 32.500 -0.055 0.000 0.716 27 K HN 0.303 nan 8.250 nan 0.000 0.444 28 A N 1.097 123.888 122.820 -0.049 0.000 2.172 28 A HA -0.039 4.279 4.320 -0.002 0.000 0.216 28 A C 1.833 179.395 177.584 -0.037 0.000 1.154 28 A CA 0.766 52.788 52.037 -0.024 0.000 0.701 28 A CB -0.489 18.523 19.000 0.019 0.000 0.789 28 A HN 0.176 nan 8.150 nan 0.000 0.465 29 L N -0.011 121.168 121.223 -0.075 0.000 2.549 29 L HA -0.166 4.173 4.340 -0.002 0.000 0.229 29 L C 2.374 179.203 176.870 -0.068 0.000 1.158 29 L CA 1.256 56.060 54.840 -0.061 0.000 0.842 29 L CB -0.392 41.635 42.059 -0.053 0.000 0.952 29 L HN 0.580 nan 8.230 nan 0.000 0.452 30 K N 0.593 120.942 120.400 -0.084 0.000 2.362 30 K HA -0.170 4.149 4.320 -0.002 0.000 0.202 30 K C 1.914 178.471 176.600 -0.072 0.000 1.045 30 K CA 1.288 57.519 56.287 -0.093 0.000 0.936 30 K CB -0.395 32.050 32.500 -0.092 0.000 0.747 30 K HN 0.227 nan 8.250 nan 0.000 0.467 31 A N 1.836 124.621 122.820 -0.058 0.000 2.070 31 A HA 0.005 4.324 4.320 -0.002 0.000 0.220 31 A C 1.193 178.731 177.584 -0.078 0.000 1.159 31 A CA 0.571 52.581 52.037 -0.045 0.000 0.656 31 A CB -0.464 18.525 19.000 -0.018 0.000 0.800 31 A HN 0.337 nan 8.150 nan 0.000 0.453 32 I N 0.916 121.401 120.570 -0.141 0.000 2.363 32 I HA 0.041 4.209 4.170 -0.002 0.000 0.292 32 I C 0.193 176.273 176.117 -0.062 0.000 1.075 32 I CA -0.346 60.827 61.300 -0.212 0.000 1.333 32 I CB 0.917 38.764 38.000 -0.256 0.000 1.415 32 I HN 0.067 nan 8.210 nan 0.000 0.502 33 D N 4.174 124.570 120.400 -0.008 0.000 2.310 33 D HA -0.113 4.526 4.640 -0.002 0.000 0.212 33 D C 2.106 178.420 176.300 0.025 0.000 0.965 33 D CA 0.869 54.874 54.000 0.008 0.000 0.879 33 D CB 0.264 41.080 40.800 0.026 0.000 0.921 33 D HN 0.520 nan 8.370 nan 0.000 0.510 34 V N -1.095 118.867 119.914 0.080 0.000 2.970 34 V HA 0.019 4.138 4.120 -0.002 0.000 0.260 34 V C 1.085 177.242 176.094 0.105 0.000 1.100 34 V CA 0.247 62.625 62.300 0.131 0.000 1.122 34 V CB -0.814 31.135 31.823 0.209 0.000 0.721 34 V HN -0.012 nan 8.190 nan 0.000 0.483 35 I N 1.995 122.551 120.570 -0.023 0.000 2.505 35 I HA 0.099 4.268 4.170 -0.002 0.000 0.287 35 I C 1.451 177.387 176.117 -0.300 0.000 1.104 35 I CA 0.086 61.186 61.300 -0.332 0.000 1.387 35 I CB 1.029 38.824 38.000 -0.343 0.000 1.404 35 I HN 0.203 nan 8.210 nan 0.000 0.528 36 Q N 4.947 124.517 119.800 -0.384 0.000 2.163 36 Q HA 0.101 4.440 4.340 -0.002 0.000 0.198 36 Q C 0.057 175.890 176.000 -0.278 0.000 0.954 36 Q CA 1.048 56.690 55.803 -0.269 0.000 0.851 36 Q CB 0.280 28.872 28.738 -0.243 0.000 0.928 36 Q HN 0.684 nan 8.270 nan 0.000 0.459 37 Q N -0.469 119.106 119.800 -0.375 0.000 2.379 37 Q HA 0.640 4.979 4.340 -0.002 0.000 0.278 37 Q C -1.412 174.307 176.000 -0.470 0.000 1.068 37 Q CA -0.395 55.182 55.803 -0.377 0.000 0.816 37 Q CB 2.841 31.425 28.738 -0.257 0.000 1.387 37 Q HN 0.035 nan 8.270 nan 0.000 0.413 38 L N 2.292 123.171 121.223 -0.573 0.000 2.491 38 L HA 0.500 4.839 4.340 -0.002 0.000 0.267 38 L C -1.716 174.816 176.870 -0.562 0.000 0.971 38 L CA -0.450 54.119 54.840 -0.452 0.000 0.857 38 L CB 1.144 43.011 42.059 -0.320 0.000 1.226 38 L HN 0.733 nan 8.230 nan 0.000 0.408 39 H N 4.099 123.093 119.070 -0.128 0.000 2.529 39 H HA 0.570 5.125 4.556 -0.002 0.000 0.348 39 H C -0.985 174.291 175.328 -0.088 0.000 1.079 39 H CA -0.584 55.410 56.048 -0.091 0.000 1.198 39 H CB 2.660 32.379 29.762 -0.072 0.000 1.521 39 H HN 0.266 nan 8.280 nan 0.000 0.514 40 V N 1.728 121.667 119.914 0.042 0.000 2.680 40 V HA 0.753 4.872 4.120 -0.002 0.000 0.309 40 V C 0.457 176.572 176.094 0.034 0.000 1.052 40 V CA -0.634 61.670 62.300 0.007 0.000 0.908 40 V CB 2.089 33.896 31.823 -0.026 0.000 1.001 40 V HN 0.989 nan 8.190 nan 0.000 0.431 41 G N 1.589 110.416 108.800 0.045 0.000 2.721 41 G HA2 0.824 4.783 3.960 -0.002 0.000 0.296 41 G HA3 0.824 4.783 3.960 -0.002 0.000 0.296 41 G C -1.254 173.717 174.900 0.119 0.000 1.383 41 G CA -0.056 45.089 45.100 0.074 0.000 0.788 41 G HN 1.257 nan 8.290 nan 0.000 0.500 42 V N -3.223 116.764 119.914 0.122 0.000 3.160 42 V HA 0.860 4.979 4.120 -0.002 0.000 0.310 42 V C -2.799 173.341 176.094 0.077 0.000 1.181 42 V CA -2.464 59.897 62.300 0.101 0.000 1.047 42 V CB 1.352 33.184 31.823 0.013 0.000 1.068 42 V HN 0.581 nan 8.190 nan 0.000 0.441 43 P HA 0.351 nan 4.420 nan 0.000 0.262 43 P C -0.066 177.204 177.300 -0.051 0.000 1.182 43 P CA 0.633 63.630 63.100 -0.171 0.000 0.761 43 P CB 0.283 31.731 31.700 -0.420 0.000 0.795 44 A N 3.391 126.214 122.820 0.005 0.000 2.366 44 A HA 0.456 4.775 4.320 -0.002 0.000 0.249 44 A C 1.099 178.672 177.584 -0.019 0.000 1.084 44 A CA 0.071 52.108 52.037 0.002 0.000 0.794 44 A CB -0.037 18.974 19.000 0.019 0.000 1.034 44 A HN 0.561 nan 8.150 nan 0.000 0.491 45 A N 1.535 124.346 122.820 -0.016 0.000 2.426 45 A HA 0.408 4.727 4.320 -0.002 0.000 0.247 45 A C 1.119 178.696 177.584 -0.012 0.000 1.389 45 A CA 0.548 52.575 52.037 -0.018 0.000 1.129 45 A CB -1.772 17.219 19.000 -0.014 0.000 0.928 45 A HN 1.205 nan 8.150 nan 0.000 0.557 46 T N -2.988 111.561 114.554 -0.009 0.000 2.748 46 T HA 0.478 4.827 4.350 -0.002 0.000 0.304 46 T C 0.377 175.072 174.700 -0.008 0.000 1.041 46 T CA 0.052 62.148 62.100 -0.006 0.000 1.033 46 T CB 0.263 69.130 68.868 -0.001 0.000 0.995 46 T HN 0.861 nan 8.240 nan 0.000 0.536 47 E N 0.631 120.826 120.200 -0.007 0.000 2.558 47 E HA 0.174 4.523 4.350 -0.002 0.000 0.255 47 E C 0.199 176.795 176.600 -0.007 0.000 0.968 47 E CA -0.389 56.007 56.400 -0.007 0.000 0.939 47 E CB -0.138 29.558 29.700 -0.006 0.000 0.921 47 E HN 0.733 nan 8.360 nan 0.000 0.477 48 K N 3.155 123.551 120.400 -0.007 0.000 2.220 48 K HA 0.146 4.465 4.320 -0.002 0.000 0.283 48 K C -0.312 176.286 176.600 -0.003 0.000 1.098 48 K CA 0.062 56.346 56.287 -0.006 0.000 0.928 48 K CB -0.108 32.388 32.500 -0.006 0.000 1.214 48 K HN 0.569 nan 8.250 nan 0.000 0.442 49 R N 2.500 122.999 120.500 -0.002 0.000 2.596 49 R HA 0.193 4.532 4.340 -0.002 0.000 0.267 49 R C 0.436 176.736 176.300 0.001 0.000 1.026 49 R CA -0.891 55.208 56.100 -0.002 0.000 1.087 49 R CB 0.671 30.968 30.300 -0.005 0.000 1.132 49 R HN 0.525 nan 8.270 nan 0.000 0.531 50 D N 0.757 121.157 120.400 0.001 0.000 2.149 50 D HA -0.148 4.491 4.640 -0.002 0.000 0.198 50 D C 1.731 178.033 176.300 0.004 0.000 0.990 50 D CA 1.518 55.521 54.000 0.004 0.000 0.839 50 D CB -0.027 40.774 40.800 0.002 0.000 0.948 50 D HN 0.412 nan 8.370 nan 0.000 0.460 51 V N -1.289 118.624 119.914 -0.001 0.000 3.217 51 V HA 0.013 4.132 4.120 -0.002 0.000 0.264 51 V C 0.979 177.069 176.094 -0.006 0.000 1.135 51 V CA 0.146 62.443 62.300 -0.005 0.000 1.142 51 V CB -0.540 31.275 31.823 -0.014 0.000 0.754 51 V HN -0.170 nan 8.190 nan 0.000 0.484 52 V N 2.665 122.579 119.914 0.000 0.000 2.432 52 V HA 0.349 4.468 4.120 -0.002 0.000 0.271 52 V C -0.154 175.955 176.094 0.025 0.000 1.046 52 V CA -0.184 62.119 62.300 0.005 0.000 0.945 52 V CB 0.977 32.803 31.823 0.005 0.000 0.992 52 V HN 0.459 nan 8.190 nan 0.000 0.471 53 D N 4.659 125.085 120.400 0.043 0.000 2.347 53 D HA 0.148 4.787 4.640 -0.002 0.000 0.235 53 D C 0.607 176.975 176.300 0.114 0.000 1.149 53 D CA -0.407 53.655 54.000 0.102 0.000 0.850 53 D CB 0.873 41.763 40.800 0.150 0.000 1.061 53 D HN 0.641 nan 8.370 nan 0.000 0.487 54 N N 1.522 120.231 118.700 0.014 0.000 2.238 54 N HA -0.069 4.670 4.740 -0.002 0.000 0.222 54 N C 0.656 175.999 175.510 -0.279 0.000 1.133 54 N CA -0.240 52.703 53.050 -0.177 0.000 0.854 54 N CB 0.142 38.552 38.487 -0.130 0.000 1.041 54 N HN 0.178 nan 8.380 nan 0.000 0.510 55 S N -0.855 114.803 115.700 -0.071 0.000 2.501 55 S HA 0.013 4.482 4.470 -0.002 0.000 0.220 55 S C 0.692 175.203 174.600 -0.149 0.000 0.997 55 S CA -0.641 57.592 58.200 0.055 0.000 0.919 55 S CB -0.864 62.554 63.200 0.364 0.000 0.778 55 S HN 0.406 nan 8.310 nan 0.000 0.523 56 Y N 1.126 121.089 120.300 -0.562 0.000 2.385 56 Y HA 0.491 5.041 4.550 -0.000 0.000 0.346 56 Y C 0.836 176.460 175.900 -0.460 0.000 1.270 56 Y CA -0.628 56.731 58.100 -1.235 0.000 1.472 56 Y CB 0.305 37.909 38.460 -1.426 0.000 1.354 56 Y HN -0.114 nan 8.280 nan 0.000 0.611 57 D N 0.656 120.921 120.400 -0.225 0.000 2.394 57 D HA 0.119 4.758 4.640 -0.002 0.000 0.226 57 D C -0.479 175.860 176.300 0.065 0.000 0.990 57 D CA 0.860 54.813 54.000 -0.077 0.000 0.902 57 D CB 0.779 41.593 40.800 0.022 0.000 1.038 57 D HN 0.332 nan 8.370 nan 0.000 0.499 58 V N 1.167 121.215 119.914 0.223 0.000 2.760 58 V HA 0.300 4.419 4.120 -0.002 0.000 0.309 58 V C -0.357 175.923 176.094 0.309 0.000 1.077 58 V CA -0.776 61.657 62.300 0.223 0.000 0.910 58 V CB 2.169 34.029 31.823 0.061 0.000 1.008 58 V HN 0.110 nan 8.190 nan 0.000 0.424 59 S N 2.586 118.394 115.700 0.181 0.000 2.568 59 S HA 0.855 5.324 4.470 -0.002 0.000 0.302 59 S C -0.869 173.665 174.600 -0.110 0.000 1.082 59 S CA -0.683 57.442 58.200 -0.125 0.000 1.009 59 S CB 2.473 65.580 63.200 -0.155 0.000 1.069 59 S HN 0.866 nan 8.310 nan 0.000 0.500 60 E N 0.946 120.991 120.200 -0.258 0.000 2.292 60 E HA 0.613 4.962 4.350 -0.002 0.000 0.272 60 E C -1.882 174.575 176.600 -0.239 0.000 0.881 60 E CA -0.813 55.499 56.400 -0.146 0.000 0.754 60 E CB 1.767 31.453 29.700 -0.023 0.000 1.201 60 E HN 0.599 nan 8.360 nan 0.000 0.425 64 F N 1.858 121.639 119.950 -0.281 0.000 2.561 64 F HA 0.581 5.108 4.527 -0.001 0.000 0.321 64 F C 1.205 176.918 175.800 -0.145 0.000 1.065 64 F CA -0.888 57.000 58.000 -0.187 0.000 0.934 64 F CB 2.245 41.154 39.000 -0.153 0.000 1.215 64 F HN 0.380 nan 8.300 nan 0.000 0.471 65 K N 0.200 120.660 120.400 0.100 0.000 2.296 65 K HA 0.071 4.390 4.320 -0.002 0.000 0.200 65 K C -0.048 176.590 176.600 0.063 0.000 1.048 65 K CA 0.930 57.245 56.287 0.046 0.000 0.966 65 K CB 0.129 32.650 32.500 0.034 0.000 0.754 65 K HN 0.670 nan 8.250 nan 0.000 0.466 66 S N -2.253 113.498 115.700 0.084 0.000 2.587 66 S HA 0.158 4.627 4.470 -0.002 0.000 0.269 66 S C 0.635 175.241 174.600 0.010 0.000 1.154 66 S CA -1.004 57.224 58.200 0.047 0.000 0.824 66 S CB 1.410 64.627 63.200 0.028 0.000 1.118 66 S HN -0.211 nan 8.310 nan 0.000 0.462 67 V N 1.513 121.424 119.914 -0.005 0.000 2.407 67 V HA -0.140 3.979 4.120 -0.002 0.000 0.248 67 V C 2.389 178.434 176.094 -0.081 0.000 1.055 67 V CA 2.587 64.860 62.300 -0.045 0.000 1.049 67 V CB -1.191 30.624 31.823 -0.014 0.000 0.662 67 V HN 0.929 nan 8.190 nan 0.000 0.455 68 E N -0.143 120.029 120.200 -0.047 0.000 2.072 68 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 68 E C 1.932 178.493 176.600 -0.065 0.000 0.985 68 E CA 1.376 57.749 56.400 -0.046 0.000 0.801 68 E CB -0.320 29.370 29.700 -0.018 0.000 0.750 68 E HN 0.527 nan 8.360 nan 0.000 0.452 69 D N 0.143 120.509 120.400 -0.058 0.000 2.117 69 D HA -0.149 4.490 4.640 -0.002 0.000 0.198 69 D C 1.841 177.971 176.300 -0.283 0.000 0.982 69 D CA 0.782 54.750 54.000 -0.052 0.000 0.828 69 D CB -0.146 40.697 40.800 0.072 0.000 0.967 69 D HN 0.074 nan 8.370 nan 0.000 0.464 70 Q N 0.656 120.113 119.800 -0.571 0.000 2.124 70 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 70 Q C 2.231 177.963 176.000 -0.446 0.000 0.977 70 Q CA 1.993 57.155 55.803 -1.068 0.000 0.850 70 Q CB 0.018 28.211 28.738 -0.908 0.000 0.901 70 Q HN 0.303 nan 8.270 nan 0.000 0.429 71 K N 1.125 121.380 120.400 -0.241 0.000 2.057 71 K HA -0.161 4.158 4.320 -0.002 0.000 0.207 71 K C 2.021 178.572 176.600 -0.081 0.000 1.049 71 K CA 1.542 57.752 56.287 -0.128 0.000 0.931 71 K CB -0.634 31.817 32.500 -0.082 0.000 0.714 71 K HN 0.327 nan 8.250 nan 0.000 0.440 72 R N -1.530 118.937 120.500 -0.056 0.000 2.096 72 R HA -0.083 4.256 4.340 -0.002 0.000 0.235 72 R C 2.375 178.726 176.300 0.084 0.000 1.127 72 R CA 1.536 57.646 56.100 0.017 0.000 0.968 72 R CB -0.539 29.789 30.300 0.048 0.000 0.861 72 R HN 0.697 nan 8.270 nan 0.000 0.440 73 Y N 1.563 121.808 120.300 -0.091 0.000 2.114 73 Y HA -0.257 4.291 4.550 -0.002 0.000 0.284 73 Y C 2.382 178.276 175.900 -0.010 0.000 1.143 73 Y CA 1.591 59.670 58.100 -0.036 0.000 1.135 73 Y CB -0.218 38.155 38.460 -0.146 0.000 0.980 73 Y HN -0.207 nan 8.280 nan 0.000 0.499 74 R N 0.795 121.176 120.500 -0.198 0.000 2.117 74 R HA -0.159 4.180 4.340 -0.002 0.000 0.243 74 R C 1.129 177.338 176.300 -0.152 0.000 1.143 74 R CA 2.112 58.075 56.100 -0.228 0.000 0.968 74 R CB -0.547 29.689 30.300 -0.107 0.000 0.863 74 R HN 0.430 nan 8.270 nan 0.000 0.444 75 D N -1.092 119.258 120.400 -0.083 0.000 2.349 75 D HA -0.027 4.611 4.640 -0.002 0.000 0.214 75 D C -0.209 176.070 176.300 -0.034 0.000 1.063 75 D CA 0.181 54.151 54.000 -0.049 0.000 0.847 75 D CB -0.168 40.608 40.800 -0.040 0.000 0.933 75 D HN 0.258 nan 8.370 nan 0.000 0.513 76 H N 1.858 120.862 119.070 -0.110 0.000 2.683 76 H HA 0.050 4.605 4.556 -0.001 0.000 0.339 76 H C -1.465 173.833 175.328 -0.049 0.000 1.081 76 H CA -1.339 54.670 56.048 -0.064 0.000 1.432 76 H CB 1.868 31.600 29.762 -0.051 0.000 1.462 76 H HN -0.158 nan 8.280 nan 0.000 0.557 77 P HA -0.145 nan 4.420 nan 0.000 0.218 77 P C 1.741 179.139 177.300 0.164 0.000 1.148 77 P CA 0.914 64.028 63.100 0.023 0.000 0.822 77 P CB 0.383 32.049 31.700 -0.056 0.000 0.784 78 L N -1.538 119.922 121.223 0.395 0.000 2.156 78 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 78 L C 2.512 179.490 176.870 0.180 0.000 1.095 78 L CA 0.632 55.624 54.840 0.253 0.000 0.770 78 L CB -0.792 41.387 42.059 0.201 0.000 0.914 78 L HN -0.018 nan 8.230 nan 0.000 0.439 79 L N -0.383 120.914 121.223 0.124 0.000 2.056 79 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 79 L C 2.616 179.591 176.870 0.176 0.000 1.078 79 L CA 1.624 56.509 54.840 0.074 0.000 0.749 79 L CB -0.506 41.402 42.059 -0.253 0.000 0.901 79 L HN 0.194 nan 8.230 nan 0.000 0.433 80 Q N -0.153 119.714 119.800 0.112 0.000 2.124 80 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 80 Q C 2.419 178.487 176.000 0.113 0.000 0.977 80 Q CA 1.705 57.568 55.803 0.101 0.000 0.850 80 Q CB -0.971 27.800 28.738 0.054 0.000 0.901 80 Q HN 0.497 nan 8.270 nan 0.000 0.429 81 K N 0.488 120.964 120.400 0.128 0.000 2.057 81 K HA -0.118 4.200 4.320 -0.002 0.000 0.207 81 K C 1.964 178.653 176.600 0.148 0.000 1.049 81 K CA 1.030 57.387 56.287 0.116 0.000 0.931 81 K CB -0.796 31.774 32.500 0.116 0.000 0.714 81 K HN 0.391 nan 8.250 nan 0.000 0.440 82 F N 0.797 120.799 119.950 0.086 0.000 2.126 82 F HA -0.115 4.410 4.527 -0.003 0.000 0.299 82 F C 1.960 177.852 175.800 0.154 0.000 1.096 82 F CA 1.883 59.953 58.000 0.115 0.000 1.255 82 F CB -0.485 38.596 39.000 0.135 0.000 0.997 82 F HN -0.032 nan 8.300 nan 0.000 0.479 83 V N 0.813 120.741 119.914 0.024 0.000 2.358 83 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 83 V C 2.814 178.815 176.094 -0.155 0.000 1.047 83 V CA 1.692 63.956 62.300 -0.058 0.000 1.035 83 V CB -1.656 30.282 31.823 0.192 0.000 0.658 83 V HN 0.519 nan 8.190 nan 0.000 0.452 84 A N 0.127 122.911 122.820 -0.060 0.000 1.877 84 A HA -0.247 4.072 4.320 -0.002 0.000 0.216 84 A C 1.995 179.532 177.584 -0.077 0.000 1.186 84 A CA 2.097 54.099 52.037 -0.058 0.000 0.620 84 A CB -0.629 18.363 19.000 -0.012 0.000 0.822 84 A HN 0.533 nan 8.150 nan 0.000 0.443 85 D N -0.913 119.441 120.400 -0.076 0.000 2.117 85 D HA -0.084 4.555 4.640 -0.002 0.000 0.198 85 D C 1.676 177.936 176.300 -0.066 0.000 0.982 85 D CA 1.533 55.508 54.000 -0.040 0.000 0.828 85 D CB -0.315 40.485 40.800 0.001 0.000 0.967 85 D HN 0.441 nan 8.370 nan 0.000 0.464 86 C N 0.073 119.169 119.300 -0.340 0.000 3.230 86 C HA 0.134 4.593 4.460 -0.002 0.000 0.300 86 C C 2.548 177.008 174.990 -0.882 0.000 1.292 86 C CA 0.158 58.863 59.018 -0.521 0.000 1.707 86 C CB -0.546 26.849 27.740 -0.576 0.000 2.181 86 C HN 0.340 nan 8.230 nan 0.000 0.655 87 S N 1.844 116.944 115.700 -0.999 0.000 2.442 87 S HA -0.228 4.241 4.470 -0.002 0.000 0.236 87 S C 1.721 175.606 174.600 -1.191 0.000 1.007 87 S CA 1.633 58.786 58.200 -1.745 0.000 0.965 87 S CB -0.891 61.705 63.200 -1.007 0.000 0.773 87 S HN 0.868 nan 8.310 nan 0.000 0.504 88 H N 1.601 120.308 119.070 -0.604 0.000 2.518 88 H HA 0.104 4.659 4.556 -0.001 0.000 0.289 88 H C 1.762 176.931 175.328 -0.265 0.000 1.051 88 H CA 1.102 56.935 56.048 -0.359 0.000 1.280 88 H CB -0.583 29.047 29.762 -0.220 0.000 1.380 88 H HN 0.442 nan 8.280 nan 0.000 0.566 89 L N -0.221 120.524 121.223 -0.797 0.000 2.217 89 L HA 0.011 4.350 4.340 -0.002 0.000 0.211 89 L C 0.677 177.547 176.870 -0.001 0.000 1.107 89 L CA 0.417 55.032 54.840 -0.375 0.000 0.783 89 L CB -0.172 41.700 42.059 -0.312 0.000 0.919 89 L HN 0.326 nan 8.230 nan 0.000 0.442 90 W N -1.709 119.598 121.300 0.012 0.000 2.627 90 W HA 0.499 5.157 4.660 -0.002 0.000 0.339 90 W C 0.931 177.541 176.519 0.153 0.000 1.058 90 W CA -0.622 56.816 57.345 0.155 0.000 1.223 90 W CB 0.439 30.087 29.460 0.312 0.000 1.389 90 W HN -0.099 nan 8.180 nan 0.000 0.541 91 S N 0.155 116.146 115.700 0.484 0.000 2.497 91 S HA 0.225 4.694 4.470 -0.002 0.000 0.218 91 S C 0.178 174.984 174.600 0.344 0.000 1.023 91 S CA 0.078 58.473 58.200 0.325 0.000 0.913 91 S CB 0.057 63.393 63.200 0.228 0.000 0.800 91 S HN 0.558 nan 8.310 nan 0.000 0.505 92 K N 0.347 121.010 120.400 0.438 0.000 2.557 92 K HA 0.593 4.912 4.320 -0.002 0.000 0.261 92 K C -2.238 174.541 176.600 0.298 0.000 0.932 92 K CA -0.602 55.830 56.287 0.243 0.000 0.829 92 K CB 2.345 34.829 32.500 -0.028 0.000 1.358 92 K HN 0.069 nan 8.250 nan 0.000 0.430 93 V N 2.529 122.493 119.914 0.082 0.000 2.841 93 V HA 0.553 4.672 4.120 -0.002 0.000 0.310 93 V C -1.010 175.053 176.094 -0.052 0.000 1.090 93 V CA -0.901 61.338 62.300 -0.101 0.000 0.930 93 V CB 2.061 33.600 31.823 -0.472 0.000 1.014 93 V HN 0.542 nan 8.190 nan 0.000 0.425 94 V N 3.683 123.603 119.914 0.010 0.000 2.588 94 V HA 0.643 4.762 4.120 -0.002 0.000 0.304 94 V C -0.626 175.348 176.094 -0.200 0.000 1.042 94 V CA -0.601 61.652 62.300 -0.079 0.000 0.877 94 V CB 2.114 33.979 31.823 0.071 0.000 0.996 94 V HN 0.619 nan 8.190 nan 0.000 0.425 95 V N 4.725 124.441 119.914 -0.329 0.000 2.604 95 V HA 0.566 4.685 4.120 -0.002 0.000 0.305 95 V C -1.408 174.464 176.094 -0.370 0.000 1.043 95 V CA -0.752 61.380 62.300 -0.280 0.000 0.888 95 V CB 1.885 33.626 31.823 -0.138 0.000 0.995 95 V HN 0.787 nan 8.190 nan 0.000 0.429 96 Y N 1.652 121.960 120.300 0.013 0.000 2.326 96 Y HA 0.544 5.092 4.550 -0.002 0.000 0.329 96 Y C -0.289 175.659 175.900 0.079 0.000 0.973 96 Y CA -0.936 57.199 58.100 0.059 0.000 1.162 96 Y CB 1.649 40.159 38.460 0.084 0.000 1.147 96 Y HN 0.522 nan 8.280 nan 0.000 0.456 97 D N 2.495 123.040 120.400 0.242 0.000 2.414 97 D HA 0.453 5.092 4.640 -0.002 0.000 0.232 97 D C -0.583 175.842 176.300 0.209 0.000 1.070 97 D CA -0.076 54.070 54.000 0.243 0.000 0.839 97 D CB 1.813 42.739 40.800 0.210 0.000 1.079 97 D HN 0.429 nan 8.370 nan 0.000 0.521 101 V N 0.000 119.918 119.914 0.007 0.000 2.409 101 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 101 V CA 0.000 62.305 62.300 0.008 0.000 1.235 101 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556