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 1kip_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FWSTPRTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.330 176.300 0.051 0.000 2.045 1 D CA 0.000 54.035 54.000 0.058 0.000 0.868 1 D CB 0.000 40.840 40.800 0.066 0.000 0.688 2 I N 1.140 121.741 120.570 0.052 0.000 2.325 2 I HA 0.282 4.454 4.170 0.003 0.000 0.291 2 I C -0.001 176.146 176.117 0.050 0.000 1.019 2 I CA -0.584 60.701 61.300 -0.026 0.000 1.302 2 I CB 1.284 39.117 38.000 -0.277 0.000 1.401 2 I HN -0.033 nan 8.210 nan 0.000 0.485 3 V N 7.795 127.732 119.914 0.039 0.000 2.612 3 V HA 0.424 4.546 4.120 0.003 0.000 0.301 3 V C -0.014 176.117 176.094 0.061 0.000 1.046 3 V CA -0.618 61.721 62.300 0.065 0.000 0.946 3 V CB 1.954 33.809 31.823 0.053 0.000 1.003 3 V HN 0.453 nan 8.190 nan 0.000 0.459 4 L N 3.325 124.596 121.223 0.081 0.000 2.325 4 L HA 0.469 4.811 4.340 0.003 0.000 0.281 4 L C -0.027 176.893 176.870 0.084 0.000 1.004 4 L CA -0.229 54.656 54.840 0.074 0.000 0.823 4 L CB 2.054 44.151 42.059 0.064 0.000 1.236 4 L HN 0.568 nan 8.230 nan 0.000 0.415 5 T N 2.874 117.476 114.554 0.080 0.000 2.762 5 T HA 0.211 4.563 4.350 0.003 0.000 0.303 5 T C -0.256 174.506 174.700 0.103 0.000 0.977 5 T CA -0.173 61.977 62.100 0.084 0.000 0.961 5 T CB 0.687 69.596 68.868 0.068 0.000 0.944 5 T HN 0.478 nan 8.240 nan 0.000 0.481 6 Q N 2.737 122.607 119.800 0.117 0.000 2.256 6 Q HA 0.593 4.935 4.340 0.003 0.000 0.257 6 Q C -0.976 175.098 176.000 0.123 0.000 0.936 6 Q CA -0.556 55.336 55.803 0.148 0.000 0.903 6 Q CB 0.768 29.610 28.738 0.173 0.000 1.263 6 Q HN 0.681 nan 8.270 nan 0.000 0.440 7 S N 4.236 120.012 115.700 0.126 0.000 2.564 7 S HA 0.678 5.150 4.470 0.003 0.000 0.274 7 S C -2.783 171.864 174.600 0.078 0.000 1.124 7 S CA -1.240 57.012 58.200 0.087 0.000 0.869 7 S CB 1.863 65.101 63.200 0.064 0.000 1.105 7 S HN 0.589 nan 8.310 nan 0.000 0.472 8 P HA 0.474 nan 4.420 nan 0.000 0.283 8 P C 0.517 177.847 177.300 0.051 0.000 1.278 8 P CA -0.644 62.483 63.100 0.045 0.000 0.834 8 P CB 0.955 32.672 31.700 0.029 0.000 1.150 9 A N 1.274 124.122 122.820 0.047 0.000 1.940 9 A HA -0.029 4.293 4.320 0.003 0.000 0.219 9 A C 0.847 178.458 177.584 0.045 0.000 1.176 9 A CA 1.596 53.661 52.037 0.046 0.000 0.631 9 A CB -0.896 18.130 19.000 0.044 0.000 0.814 9 A HN 0.658 nan 8.150 nan 0.000 0.446 10 S N -2.664 113.063 115.700 0.045 0.000 2.607 10 S HA 0.728 5.200 4.470 0.003 0.000 0.273 10 S C -1.048 173.581 174.600 0.048 0.000 1.148 10 S CA -0.579 57.654 58.200 0.054 0.000 0.833 10 S CB 1.710 64.942 63.200 0.053 0.000 1.130 10 S HN 0.416 nan 8.310 nan 0.000 0.470 11 L N 1.325 122.584 121.223 0.060 0.000 2.526 11 L HA 0.587 4.929 4.340 0.003 0.000 0.263 11 L C -1.386 175.533 176.870 0.081 0.000 0.943 11 L CA -0.202 54.666 54.840 0.047 0.000 0.859 11 L CB 2.244 44.314 42.059 0.019 0.000 1.313 11 L HN 0.800 nan 8.230 nan 0.000 0.406 12 S N 2.850 118.594 115.700 0.073 0.000 2.454 12 S HA 0.928 5.400 4.470 0.003 0.000 0.306 12 S C -0.495 174.168 174.600 0.105 0.000 1.100 12 S CA -0.492 57.771 58.200 0.105 0.000 1.087 12 S CB 1.821 65.061 63.200 0.068 0.000 1.019 12 S HN 0.729 nan 8.310 nan 0.000 0.480 13 A N 2.192 125.123 122.820 0.184 0.000 2.593 13 A HA 0.885 5.207 4.320 0.003 0.000 0.290 13 A C -0.556 177.169 177.584 0.235 0.000 1.126 13 A CA -0.811 51.311 52.037 0.142 0.000 0.695 13 A CB 1.273 20.308 19.000 0.058 0.000 1.290 13 A HN 0.629 nan 8.150 nan 0.000 0.414 14 S N -0.629 115.160 115.700 0.149 0.000 2.681 14 S HA 0.584 5.056 4.470 0.003 0.000 0.299 14 S C -0.037 174.658 174.600 0.158 0.000 1.113 14 S CA -0.613 57.685 58.200 0.162 0.000 1.013 14 S CB 1.573 64.819 63.200 0.075 0.000 1.076 14 S HN 0.728 nan 8.310 nan 0.000 0.534 15 V N 1.818 121.841 119.914 0.182 0.000 2.673 15 V HA 0.417 4.539 4.120 0.003 0.000 0.303 15 V C 1.445 177.560 176.094 0.035 0.000 1.046 15 V CA 1.645 64.017 62.300 0.120 0.000 1.126 15 V CB 0.187 32.095 31.823 0.142 0.000 0.934 15 V HN 1.302 nan 8.190 nan 0.000 0.487 16 G N 3.550 112.341 108.800 -0.015 0.000 2.213 16 G HA2 -0.188 3.774 3.960 0.003 0.000 0.236 16 G HA3 -0.188 3.774 3.960 0.003 0.000 0.236 16 G C 0.102 174.970 174.900 -0.054 0.000 0.991 16 G CA 0.162 45.242 45.100 -0.033 0.000 0.629 16 G HN 0.648 nan 8.290 nan 0.000 0.517 17 E N 0.503 120.668 120.200 -0.058 0.000 2.314 17 E HA 0.552 4.904 4.350 0.003 0.000 0.262 17 E C -0.292 176.236 176.600 -0.120 0.000 1.093 17 E CA -0.040 56.317 56.400 -0.071 0.000 0.908 17 E CB 0.862 30.532 29.700 -0.050 0.000 1.091 17 E HN 0.092 nan 8.360 nan 0.000 0.425 18 T N 1.321 115.805 114.554 -0.117 0.000 2.794 18 T HA 0.425 4.777 4.350 0.003 0.000 0.280 18 T C -0.449 174.161 174.700 -0.150 0.000 0.987 18 T CA -0.681 61.329 62.100 -0.151 0.000 0.993 18 T CB 0.863 69.652 68.868 -0.130 0.000 0.939 18 T HN 0.330 nan 8.240 nan 0.000 0.449 19 V N 1.066 120.862 119.914 -0.197 0.000 3.126 19 V HA 0.970 5.092 4.120 0.003 0.000 0.314 19 V C -0.584 175.384 176.094 -0.209 0.000 1.138 19 V CA -0.794 61.396 62.300 -0.184 0.000 1.034 19 V CB 2.261 33.966 31.823 -0.196 0.000 1.075 19 V HN 0.776 nan 8.190 nan 0.000 0.442 20 T N 2.381 116.826 114.554 -0.181 0.000 2.991 20 T HA 0.693 5.045 4.350 0.003 0.000 0.303 20 T C -0.757 173.845 174.700 -0.163 0.000 1.015 20 T CA -0.087 61.903 62.100 -0.184 0.000 1.007 20 T CB 1.169 69.963 68.868 -0.124 0.000 1.034 20 T HN 0.709 nan 8.240 nan 0.000 0.446 21 I N 2.828 123.266 120.570 -0.220 0.000 2.530 21 I HA 0.624 4.796 4.170 0.003 0.000 0.297 21 I C 0.513 176.641 176.117 0.018 0.000 1.011 21 I CA -0.788 60.441 61.300 -0.119 0.000 1.107 21 I CB 2.249 40.123 38.000 -0.211 0.000 1.285 21 I HN 0.674 nan 8.210 nan 0.000 0.436 22 T N 2.057 116.716 114.554 0.174 0.000 2.924 22 T HA 0.683 5.035 4.350 0.003 0.000 0.291 22 T C -1.017 173.902 174.700 0.365 0.000 1.045 22 T CA -0.575 61.690 62.100 0.276 0.000 1.015 22 T CB 1.720 70.671 68.868 0.138 0.000 1.103 22 T HN 0.639 nan 8.240 nan 0.000 0.496 23 c N 2.035 120.854 118.600 0.364 0.000 2.551 23 c HA 0.750 5.322 4.570 0.003 0.000 0.332 23 c C -0.314 173.906 174.090 0.218 0.000 1.139 23 c CA -0.854 55.616 56.329 0.235 0.000 1.328 23 c CB 1.140 43.698 42.510 0.081 0.000 1.903 23 c HN 1.135 nan 8.230 nan 0.000 0.459 24 R N 2.750 123.338 120.500 0.148 0.000 2.343 24 R HA 0.741 5.083 4.340 0.003 0.000 0.320 24 R C -0.333 176.028 176.300 0.101 0.000 0.956 24 R CA -0.102 56.072 56.100 0.124 0.000 0.836 24 R CB 1.069 31.413 30.300 0.074 0.000 1.151 24 R HN 0.841 nan 8.270 nan 0.000 0.450 25 A N 2.515 125.403 122.820 0.115 0.000 2.327 25 A HA 0.218 4.540 4.320 0.003 0.000 0.283 25 A C 0.961 178.553 177.584 0.015 0.000 1.127 25 A CA -0.185 51.881 52.037 0.048 0.000 0.810 25 A CB 0.990 20.008 19.000 0.030 0.000 1.066 25 A HN 0.986 nan 8.150 nan 0.000 0.492 26 S N 1.477 117.175 115.700 -0.003 0.000 2.555 26 S HA 0.328 4.800 4.470 0.003 0.000 0.230 26 S C 0.773 175.360 174.600 -0.021 0.000 0.978 26 S CA 0.598 58.795 58.200 -0.005 0.000 0.934 26 S CB -0.367 62.836 63.200 0.005 0.000 0.766 26 S HN 1.680 nan 8.310 nan 0.000 0.533 27 G N 0.491 109.263 108.800 -0.047 0.000 2.692 27 G HA2 0.435 4.397 3.960 0.003 0.000 0.291 27 G HA3 0.435 4.397 3.960 0.003 0.000 0.291 27 G C -1.642 173.192 174.900 -0.111 0.000 1.423 27 G CA -0.959 44.105 45.100 -0.058 0.000 0.843 27 G HN 0.111 nan 8.290 nan 0.000 0.486 28 N N 0.149 118.743 118.700 -0.177 0.000 2.468 28 N HA 0.090 4.832 4.740 0.003 0.000 0.265 28 N C 1.292 176.532 175.510 -0.449 0.000 1.199 28 N CA -0.288 52.544 53.050 -0.364 0.000 0.928 28 N CB 0.698 38.831 38.487 -0.589 0.000 1.059 28 N HN 0.525 nan 8.380 nan 0.000 0.467 29 I N -0.148 120.222 120.570 -0.333 0.000 4.082 29 I HA 0.221 4.393 4.170 0.003 0.000 0.337 29 I C -0.261 175.795 176.117 -0.101 0.000 1.352 29 I CA -0.332 60.848 61.300 -0.199 0.000 1.097 29 I CB -0.239 37.721 38.000 -0.065 0.000 1.048 29 I HN 0.471 nan 8.210 nan 0.000 0.393 30 H N 2.771 121.638 119.070 -0.338 0.000 2.626 30 H HA -0.192 4.366 4.556 0.003 0.000 0.317 30 H C 0.089 175.381 175.328 -0.060 0.000 1.140 30 H CA 0.775 56.681 56.048 -0.237 0.000 1.134 30 H CB -1.562 27.870 29.762 -0.550 0.000 1.486 30 H HN 0.738 nan 8.280 nan 0.000 0.417 31 N N -2.721 115.979 118.700 -0.001 0.000 2.936 31 N HA -0.223 4.519 4.740 0.003 0.000 0.236 31 N C -0.522 174.762 175.510 -0.377 0.000 0.930 31 N CA 1.440 54.322 53.050 -0.279 0.000 0.966 31 N CB -1.615 36.444 38.487 -0.713 0.000 1.090 31 N HN 0.561 nan 8.380 nan 0.000 0.592 32 Y N 0.689 121.049 120.300 0.101 0.000 2.667 32 Y HA 0.470 5.022 4.550 0.004 0.000 0.340 32 Y C 0.397 176.401 175.900 0.174 0.000 1.303 32 Y CA -0.203 58.087 58.100 0.317 0.000 1.769 32 Y CB 0.167 38.951 38.460 0.541 0.000 1.804 32 Y HN 0.151 nan 8.280 nan 0.000 0.451 33 L N 1.571 122.816 121.223 0.037 0.000 2.436 33 L HA 0.912 5.254 4.340 0.003 0.000 0.268 33 L C -0.963 175.874 176.870 -0.054 0.000 0.974 33 L CA -0.501 54.267 54.840 -0.121 0.000 0.826 33 L CB 1.448 43.137 42.059 -0.617 0.000 1.291 33 L HN 0.278 nan 8.230 nan 0.000 0.406 34 A N 3.408 126.205 122.820 -0.038 0.000 2.354 34 A HA 0.853 5.175 4.320 0.003 0.000 0.321 34 A C -2.048 175.343 177.584 -0.321 0.000 1.125 34 A CA -0.460 51.534 52.037 -0.070 0.000 0.799 34 A CB 0.910 19.945 19.000 0.059 0.000 1.293 34 A HN 0.730 nan 8.150 nan 0.000 0.452 35 W N -0.243 120.947 121.300 -0.182 0.000 2.785 35 W HA 0.658 5.320 4.660 0.004 0.000 0.333 35 W C -1.340 175.019 176.519 -0.267 0.000 1.062 35 W CA 0.009 57.313 57.345 -0.068 0.000 1.233 35 W CB 1.668 31.165 29.460 0.063 0.000 1.413 35 W HN 0.610 nan 8.180 nan 0.000 0.489 36 Y N 1.041 121.654 120.300 0.521 0.000 2.499 36 Y HA 0.386 4.937 4.550 0.003 0.000 0.347 36 Y C -0.060 176.007 175.900 0.277 0.000 0.987 36 Y CA -1.376 56.931 58.100 0.345 0.000 1.044 36 Y CB 2.042 40.684 38.460 0.303 0.000 1.245 36 Y HN 0.286 nan 8.280 nan 0.000 0.461 37 Q N 2.573 122.504 119.800 0.218 0.000 2.293 37 Q HA 0.343 4.685 4.340 0.003 0.000 0.261 37 Q C -1.346 174.647 176.000 -0.012 0.000 0.960 37 Q CA -0.801 54.929 55.803 -0.122 0.000 0.882 37 Q CB 1.532 30.148 28.738 -0.204 0.000 1.275 37 Q HN 0.777 nan 8.270 nan 0.000 0.445 38 Q N 3.989 123.758 119.800 -0.051 0.000 2.320 38 Q HA 0.291 4.633 4.340 0.003 0.000 0.268 38 Q C -1.121 174.872 176.000 -0.011 0.000 1.023 38 Q CA -0.713 55.105 55.803 0.024 0.000 0.744 38 Q CB 1.081 29.889 28.738 0.116 0.000 1.246 38 Q HN 0.463 nan 8.270 nan 0.000 0.462 39 K N 2.147 122.546 120.400 -0.002 0.000 2.107 39 K HA 0.182 4.504 4.320 0.003 0.000 0.251 39 K C -0.255 176.364 176.600 0.031 0.000 1.012 39 K CA -0.471 55.829 56.287 0.021 0.000 0.920 39 K CB 0.634 33.154 32.500 0.033 0.000 1.033 39 K HN 0.661 nan 8.250 nan 0.000 0.478 40 Q N 0.022 119.846 119.800 0.040 0.000 2.264 40 Q HA 0.012 4.354 4.340 0.003 0.000 0.296 40 Q C 0.700 176.714 176.000 0.023 0.000 1.103 40 Q CA 1.091 56.914 55.803 0.034 0.000 0.967 40 Q CB -0.140 28.618 28.738 0.034 0.000 1.090 40 Q HN 0.892 nan 8.270 nan 0.000 0.379 41 G N 2.206 111.016 108.800 0.016 0.000 2.160 41 G HA2 -0.245 3.717 3.960 0.003 0.000 0.251 41 G HA3 -0.245 3.717 3.960 0.003 0.000 0.251 41 G C -0.250 174.651 174.900 0.002 0.000 1.008 41 G CA 0.086 45.190 45.100 0.007 0.000 0.724 41 G HN 0.392 nan 8.290 nan 0.000 0.514 42 K N -0.108 120.294 120.400 0.003 0.000 2.346 42 K HA 0.777 5.099 4.320 0.003 0.000 0.238 42 K C 0.445 177.036 176.600 -0.015 0.000 1.039 42 K CA -0.175 56.112 56.287 -0.001 0.000 0.861 42 K CB 1.289 33.794 32.500 0.009 0.000 1.278 42 K HN 0.520 nan 8.250 nan 0.000 0.460 43 S N 0.150 115.839 115.700 -0.019 0.000 2.646 43 S HA 0.544 5.016 4.470 0.003 0.000 0.276 43 S C -2.460 172.124 174.600 -0.027 0.000 1.222 43 S CA -1.307 56.868 58.200 -0.042 0.000 1.014 43 S CB 0.662 63.837 63.200 -0.042 0.000 0.991 43 S HN 0.218 nan 8.310 nan 0.000 0.533 44 P HA 0.054 nan 4.420 nan 0.000 0.267 44 P C -0.761 176.594 177.300 0.093 0.000 1.195 44 P CA 0.113 63.206 63.100 -0.011 0.000 0.773 44 P CB 0.269 31.855 31.700 -0.190 0.000 0.837 45 Q N 1.349 121.272 119.800 0.205 0.000 2.274 45 Q HA 0.332 4.674 4.340 0.003 0.000 0.268 45 Q C -1.143 175.035 176.000 0.295 0.000 1.015 45 Q CA -1.120 54.801 55.803 0.196 0.000 0.775 45 Q CB 1.768 30.560 28.738 0.090 0.000 1.256 45 Q HN 0.288 nan 8.270 nan 0.000 0.442 46 L N 4.182 125.578 121.223 0.288 0.000 2.499 46 L HA 0.018 4.360 4.340 0.003 0.000 0.273 46 L C -0.077 176.815 176.870 0.036 0.000 1.195 46 L CA 0.953 55.877 54.840 0.140 0.000 0.882 46 L CB 0.289 42.423 42.059 0.125 0.000 1.133 46 L HN 0.842 nan 8.230 nan 0.000 0.483 47 L N 4.501 125.710 121.223 -0.022 0.000 2.515 47 L HA 0.319 4.661 4.340 0.003 0.000 0.202 47 L C -0.309 176.558 176.870 -0.006 0.000 1.056 47 L CA 0.038 54.836 54.840 -0.071 0.000 0.847 47 L CB 0.404 42.378 42.059 -0.141 0.000 1.131 47 L HN 0.394 nan 8.230 nan 0.000 0.484 48 V N -0.489 119.465 119.914 0.067 0.000 2.808 48 V HA 0.359 4.481 4.120 0.003 0.000 0.308 48 V C -1.471 174.711 176.094 0.147 0.000 1.099 48 V CA -0.757 61.600 62.300 0.096 0.000 0.920 48 V CB 1.972 33.911 31.823 0.194 0.000 1.014 48 V HN 0.223 nan 8.190 nan 0.000 0.425 49 Y N 1.905 122.230 120.300 0.042 0.000 2.576 49 Y HA 0.749 5.300 4.550 0.003 0.000 0.346 49 Y C -0.301 175.661 175.900 0.104 0.000 1.018 49 Y CA -2.031 56.082 58.100 0.023 0.000 1.050 49 Y CB 0.857 39.294 38.460 -0.039 0.000 1.280 49 Y HN 0.560 nan 8.280 nan 0.000 0.474 50 Y N 2.110 122.451 120.300 0.067 0.000 3.168 50 Y HA -0.332 4.220 4.550 0.003 0.000 0.207 50 Y C 1.022 176.884 175.900 -0.064 0.000 1.280 50 Y CA 1.458 59.523 58.100 -0.058 0.000 1.235 50 Y CB -1.780 36.648 38.460 -0.052 0.000 1.370 50 Y HN 1.084 nan 8.280 nan 0.000 0.537 51 T N -2.910 111.580 114.554 -0.107 0.000 11.562 51 T HA -0.360 3.992 4.350 0.003 0.000 0.412 51 T C 0.987 175.722 174.700 0.059 0.000 1.498 51 T CA 3.143 65.243 62.100 0.001 0.000 2.462 51 T CB -1.355 67.489 68.868 -0.040 0.000 2.836 51 T HN 1.129 nan 8.240 nan 0.000 0.936 52 T N -2.135 112.394 114.554 -0.041 0.000 3.041 52 T HA 0.317 4.669 4.350 0.003 0.000 0.276 52 T C 0.349 174.986 174.700 -0.104 0.000 0.948 52 T CA 0.435 62.512 62.100 -0.038 0.000 0.885 52 T CB 0.557 69.399 68.868 -0.042 0.000 1.175 52 T HN 0.390 nan 8.240 nan 0.000 0.529 53 T N 3.955 118.363 114.554 -0.243 0.000 2.749 53 T HA 0.572 4.924 4.350 0.003 0.000 0.295 53 T C -0.336 174.114 174.700 -0.417 0.000 0.936 53 T CA -0.500 61.333 62.100 -0.445 0.000 1.060 53 T CB 0.786 69.129 68.868 -0.875 0.000 0.904 53 T HN 0.057 nan 8.240 nan 0.000 0.500 54 L N 3.229 124.338 121.223 -0.190 0.000 2.397 54 L HA 0.513 4.856 4.340 0.003 0.000 0.271 54 L C 0.862 177.744 176.870 0.020 0.000 1.148 54 L CA -0.070 54.736 54.840 -0.058 0.000 0.825 54 L CB 0.190 42.248 42.059 -0.000 0.000 1.117 54 L HN 0.803 nan 8.230 nan 0.000 0.456 55 A N 2.601 125.476 122.820 0.091 0.000 2.346 55 A HA 0.218 4.540 4.320 0.003 0.000 0.252 55 A C -0.001 177.643 177.584 0.101 0.000 1.089 55 A CA -0.581 51.558 52.037 0.170 0.000 0.797 55 A CB -0.028 19.047 19.000 0.123 0.000 1.047 55 A HN 0.720 nan 8.150 nan 0.000 0.494 56 D N -0.234 120.225 120.400 0.099 0.000 2.423 56 D HA 0.356 4.998 4.640 0.003 0.000 0.238 56 D C 1.380 177.710 176.300 0.049 0.000 1.142 56 D CA 1.879 55.919 54.000 0.067 0.000 0.884 56 D CB 0.886 41.719 40.800 0.056 0.000 1.199 56 D HN 1.049 nan 8.370 nan 0.000 0.438 57 G N 0.894 109.720 108.800 0.044 0.000 2.267 57 G HA2 -0.290 3.672 3.960 0.003 0.000 0.257 57 G HA3 -0.290 3.672 3.960 0.003 0.000 0.257 57 G C 0.448 175.373 174.900 0.041 0.000 0.998 57 G CA 0.290 45.414 45.100 0.040 0.000 0.620 57 G HN 0.509 nan 8.290 nan 0.000 0.529 58 V N 4.136 124.070 119.914 0.033 0.000 2.555 58 V HA 0.424 4.546 4.120 0.003 0.000 0.286 58 V C -0.723 175.425 176.094 0.091 0.000 1.044 58 V CA -0.864 61.447 62.300 0.020 0.000 1.026 58 V CB 1.118 32.913 31.823 -0.048 0.000 0.981 58 V HN 0.364 nan 8.190 nan 0.000 0.480 59 P HA 0.155 nan 4.420 nan 0.000 0.275 59 P C 0.642 178.074 177.300 0.219 0.000 1.228 59 P CA -0.323 62.891 63.100 0.190 0.000 0.786 59 P CB 0.986 32.806 31.700 0.199 0.000 0.927 60 S N 2.151 117.918 115.700 0.111 0.000 2.528 60 S HA -0.184 4.288 4.470 0.003 0.000 0.244 60 S C 1.536 176.153 174.600 0.029 0.000 0.982 60 S CA 0.673 58.914 58.200 0.068 0.000 0.953 60 S CB -0.872 62.344 63.200 0.028 0.000 0.754 60 S HN 0.648 nan 8.310 nan 0.000 0.529 61 R N 0.218 120.715 120.500 -0.004 0.000 2.280 61 R HA 0.138 4.480 4.340 0.003 0.000 0.207 61 R C -0.399 175.715 176.300 -0.310 0.000 1.043 61 R CA 0.366 56.359 56.100 -0.179 0.000 1.006 61 R CB -0.446 29.698 30.300 -0.259 0.000 0.885 61 R HN 0.353 nan 8.270 nan 0.000 0.467 62 F N 1.701 121.610 119.950 -0.069 0.000 2.404 62 F HA 0.366 4.895 4.527 0.003 0.000 0.339 62 F C 0.283 176.025 175.800 -0.097 0.000 1.105 62 F CA -0.426 57.516 58.000 -0.098 0.000 1.087 62 F CB 1.849 40.809 39.000 -0.067 0.000 1.143 62 F HN 0.062 nan 8.300 nan 0.000 0.491 63 S N 0.945 116.668 115.700 0.038 0.000 2.543 63 S HA 0.825 5.297 4.470 0.003 0.000 0.271 63 S C -0.764 173.805 174.600 -0.051 0.000 1.148 63 S CA -0.879 57.317 58.200 -0.007 0.000 0.914 63 S CB 1.360 64.539 63.200 -0.036 0.000 1.096 63 S HN 0.950 nan 8.310 nan 0.000 0.471 64 G N 0.658 109.449 108.800 -0.015 0.000 2.489 64 G HA2 0.841 4.803 3.960 0.003 0.000 0.327 64 G HA3 0.841 4.803 3.960 0.003 0.000 0.327 64 G C -0.555 174.373 174.900 0.047 0.000 1.189 64 G CA -0.454 44.659 45.100 0.020 0.000 0.962 64 G HN 1.803 nan 8.290 nan 0.000 0.486 65 S N -1.690 114.069 115.700 0.098 0.000 2.611 65 S HA 0.923 5.395 4.470 0.003 0.000 0.268 65 S C -0.228 174.403 174.600 0.052 0.000 1.156 65 S CA 0.146 58.375 58.200 0.048 0.000 0.817 65 S CB 1.520 64.711 63.200 -0.015 0.000 1.122 65 S HN 2.640 nan 8.310 nan 0.000 0.466 66 G N -0.093 108.655 108.800 -0.086 0.000 2.347 66 G HA2 0.465 4.427 3.960 0.003 0.000 0.477 66 G HA3 0.465 4.427 3.960 0.003 0.000 0.477 66 G C -0.900 173.750 174.900 -0.416 0.000 1.349 66 G CA -0.125 44.764 45.100 -0.351 0.000 1.000 66 G HN 1.640 nan 8.290 nan 0.000 0.605 67 S N -1.732 113.570 115.700 -0.663 0.000 2.636 67 S HA 0.837 5.309 4.470 0.003 0.000 0.268 67 S C 1.106 175.459 174.600 -0.413 0.000 1.159 67 S CA 0.882 58.858 58.200 -0.374 0.000 0.815 67 S CB 0.978 64.055 63.200 -0.205 0.000 1.130 67 S HN 2.813 nan 8.310 nan 0.000 0.471 68 G N 1.855 110.540 108.800 -0.192 0.000 2.952 68 G HA2 -0.411 3.551 3.960 0.003 0.000 0.346 68 G HA3 -0.411 3.551 3.960 0.003 0.000 0.346 68 G C 0.948 175.799 174.900 -0.082 0.000 1.191 68 G CA 2.490 47.477 45.100 -0.189 0.000 0.961 68 G HN 1.810 nan 8.290 nan 0.000 0.588 69 T N -2.651 111.817 114.554 -0.143 0.000 3.058 69 T HA 0.550 4.902 4.350 0.003 0.000 0.278 69 T C 0.518 175.197 174.700 -0.034 0.000 0.974 69 T CA 1.163 63.264 62.100 0.002 0.000 0.893 69 T CB 0.828 69.686 68.868 -0.017 0.000 1.138 69 T HN 0.690 nan 8.240 nan 0.000 0.529 70 Q N 0.450 120.065 119.800 -0.309 0.000 2.331 70 Q HA 0.620 4.962 4.340 0.003 0.000 0.267 70 Q C -1.987 173.725 176.000 -0.480 0.000 1.006 70 Q CA -0.832 54.854 55.803 -0.196 0.000 0.818 70 Q CB 1.341 30.008 28.738 -0.118 0.000 1.276 70 Q HN 0.492 nan 8.270 nan 0.000 0.450 71 Y N 0.397 120.747 120.300 0.083 0.000 2.462 71 Y HA 0.621 5.173 4.550 0.003 0.000 0.346 71 Y C -0.312 175.763 175.900 0.292 0.000 0.976 71 Y CA -0.702 57.497 58.100 0.165 0.000 1.044 71 Y CB 2.669 41.226 38.460 0.162 0.000 1.230 71 Y HN 0.486 nan 8.280 nan 0.000 0.455 72 S N 2.557 118.470 115.700 0.355 0.000 2.548 72 S HA 0.644 5.116 4.470 0.003 0.000 0.286 72 S C -1.854 172.721 174.600 -0.043 0.000 1.098 72 S CA -0.678 57.628 58.200 0.177 0.000 0.930 72 S CB 2.012 65.225 63.200 0.021 0.000 1.070 72 S HN 0.494 nan 8.310 nan 0.000 0.480 73 L N 2.557 123.499 121.223 -0.468 0.000 2.325 73 L HA 0.626 4.968 4.340 0.003 0.000 0.281 73 L C -0.705 175.888 176.870 -0.461 0.000 1.004 73 L CA -0.122 54.243 54.840 -0.791 0.000 0.823 73 L CB 1.079 42.163 42.059 -1.625 0.000 1.236 73 L HN 0.600 nan 8.230 nan 0.000 0.415 74 K N 5.453 125.663 120.400 -0.316 0.000 2.270 74 K HA 0.633 4.955 4.320 0.003 0.000 0.255 74 K C -1.400 175.013 176.600 -0.312 0.000 0.936 74 K CA -0.609 55.517 56.287 -0.269 0.000 0.809 74 K CB 1.320 33.707 32.500 -0.188 0.000 1.131 74 K HN 0.667 nan 8.250 nan 0.000 0.427 75 I N 3.358 123.701 120.570 -0.378 0.000 2.382 75 I HA 0.232 4.404 4.170 0.003 0.000 0.286 75 I C -0.795 175.085 176.117 -0.395 0.000 1.002 75 I CA -0.885 60.094 61.300 -0.534 0.000 1.135 75 I CB 1.777 39.400 38.000 -0.627 0.000 1.288 75 I HN 0.548 nan 8.210 nan 0.000 0.448 76 N N 3.725 122.208 118.700 -0.362 0.000 2.456 76 N HA 0.310 5.053 4.740 0.003 0.000 0.288 76 N C -0.330 175.041 175.510 -0.232 0.000 1.059 76 N CA -0.321 52.583 53.050 -0.244 0.000 0.946 76 N CB 1.298 39.676 38.487 -0.182 0.000 1.150 76 N HN 0.549 nan 8.380 nan 0.000 0.479 77 S N 0.314 115.910 115.700 -0.174 0.000 3.608 77 S HA -0.177 4.295 4.470 0.003 0.000 0.382 77 S C -0.077 174.420 174.600 -0.172 0.000 0.945 77 S CA 0.026 58.143 58.200 -0.137 0.000 1.256 77 S CB -1.834 61.303 63.200 -0.105 0.000 0.913 77 S HN 0.602 nan 8.310 nan 0.000 0.518 78 L N -0.398 120.696 121.223 -0.215 0.000 2.540 78 L HA 0.423 4.765 4.340 0.003 0.000 0.276 78 L C 0.503 177.272 176.870 -0.168 0.000 1.212 78 L CA 0.599 55.277 54.840 -0.270 0.000 0.893 78 L CB 0.527 42.364 42.059 -0.371 0.000 1.138 78 L HN 0.242 nan 8.230 nan 0.000 0.491 79 Q N 3.912 123.634 119.800 -0.130 0.000 2.195 79 Q HA 0.386 4.728 4.340 0.003 0.000 0.250 79 Q C -1.740 174.315 176.000 0.091 0.000 0.988 79 Q CA -1.977 53.824 55.803 -0.002 0.000 0.911 79 Q CB 1.097 29.847 28.738 0.020 0.000 1.258 79 Q HN 0.441 nan 8.270 nan 0.000 0.475 80 P HA -0.214 nan 4.420 nan 0.000 0.217 80 P C 0.847 178.386 177.300 0.397 0.000 1.151 80 P CA 1.538 64.865 63.100 0.379 0.000 0.849 80 P CB 0.270 32.089 31.700 0.198 0.000 0.787 81 E N -1.007 119.329 120.200 0.226 0.000 2.511 81 E HA -0.104 4.248 4.350 0.003 0.000 0.196 81 E C 0.373 177.096 176.600 0.205 0.000 1.066 81 E CA 0.798 57.319 56.400 0.201 0.000 0.871 81 E CB -0.697 29.090 29.700 0.143 0.000 0.863 81 E HN 0.265 nan 8.360 nan 0.000 0.520 82 D N 0.384 120.878 120.400 0.155 0.000 2.348 82 D HA 0.074 4.716 4.640 0.003 0.000 0.211 82 D C -0.135 176.248 176.300 0.138 0.000 0.998 82 D CA 0.074 54.165 54.000 0.151 0.000 0.873 82 D CB -0.216 40.565 40.800 -0.031 0.000 0.925 82 D HN 0.121 nan 8.370 nan 0.000 0.524 83 F N 0.819 120.874 119.950 0.175 0.000 2.471 83 F HA 0.444 4.973 4.527 0.003 0.000 0.353 83 F C 1.614 177.485 175.800 0.119 0.000 1.113 83 F CA 0.628 58.724 58.000 0.159 0.000 1.262 83 F CB 1.024 40.082 39.000 0.097 0.000 1.146 83 F HN -0.030 nan 8.300 nan 0.000 0.578 84 G N 0.882 109.857 108.800 0.292 0.000 2.350 84 G HA2 0.249 4.211 3.960 0.003 0.000 0.276 84 G HA3 0.249 4.211 3.960 0.003 0.000 0.276 84 G C -1.562 173.380 174.900 0.070 0.000 1.313 84 G CA -0.983 44.182 45.100 0.109 0.000 0.903 84 G HN 0.589 nan 8.290 nan 0.000 0.490 85 S N -0.869 114.801 115.700 -0.049 0.000 2.608 85 S HA 0.824 5.296 4.470 0.003 0.000 0.291 85 S C -1.485 172.979 174.600 -0.227 0.000 1.146 85 S CA -0.217 57.961 58.200 -0.038 0.000 1.043 85 S CB 1.131 64.344 63.200 0.021 0.000 1.037 85 S HN 0.463 nan 8.310 nan 0.000 0.520 86 Y N 0.691 120.945 120.300 -0.077 0.000 2.421 86 Y HA 0.536 5.088 4.550 0.003 0.000 0.339 86 Y C -1.046 174.833 175.900 -0.036 0.000 0.996 86 Y CA -0.738 57.425 58.100 0.104 0.000 1.046 86 Y CB 1.306 39.862 38.460 0.160 0.000 1.226 86 Y HN 0.582 nan 8.280 nan 0.000 0.445 87 Y N 1.350 121.997 120.300 0.577 0.000 2.512 87 Y HA 0.614 5.166 4.550 0.003 0.000 0.348 87 Y C -0.126 176.045 175.900 0.451 0.000 0.990 87 Y CA -1.363 57.027 58.100 0.483 0.000 1.033 87 Y CB 1.697 40.403 38.460 0.410 0.000 1.259 87 Y HN 0.768 nan 8.280 nan 0.000 0.461 88 c N 1.124 119.865 118.600 0.235 0.000 2.454 88 c HA 0.865 5.437 4.570 0.003 0.000 0.336 88 c C -0.751 173.303 174.090 -0.059 0.000 1.189 88 c CA -0.657 55.459 56.329 -0.355 0.000 1.877 88 c CB 1.387 43.266 42.510 -1.051 0.000 2.348 88 c HN 0.917 nan 8.230 nan 0.000 0.508 89 Q N 1.435 121.120 119.800 -0.191 0.000 2.309 89 Q HA 0.377 4.719 4.340 0.003 0.000 0.273 89 Q C -1.198 174.607 176.000 -0.325 0.000 1.040 89 Q CA -0.236 55.323 55.803 -0.405 0.000 0.834 89 Q CB 1.642 30.040 28.738 -0.567 0.000 1.345 89 Q HN 1.066 nan 8.270 nan 0.000 0.414 90 H N 2.252 121.089 119.070 -0.388 0.000 2.483 90 H HA 0.345 4.902 4.556 0.003 0.000 0.338 90 H C -1.121 174.035 175.328 -0.287 0.000 1.152 90 H CA -0.454 55.482 56.048 -0.188 0.000 1.264 90 H CB 0.834 30.533 29.762 -0.106 0.000 1.510 90 H HN 0.634 nan 8.280 nan 0.000 0.530 91 F N 1.621 121.704 119.950 0.222 0.000 2.805 91 F HA 0.143 4.673 4.527 0.004 0.000 0.317 91 F C 0.001 175.931 175.800 0.217 0.000 1.146 91 F CA -0.706 57.380 58.000 0.145 0.000 1.265 91 F CB 0.409 39.517 39.000 0.179 0.000 0.992 91 F HN 0.550 nan 8.300 nan 0.000 0.511 92 W N 2.155 123.697 121.300 0.403 0.000 2.367 92 W HA 0.413 5.074 4.660 0.002 0.000 0.329 92 W C 0.680 177.266 176.519 0.110 0.000 1.066 92 W CA 0.246 57.681 57.345 0.150 0.000 1.435 92 W CB 0.678 30.241 29.460 0.171 0.000 1.296 92 W HN 0.204 nan 8.180 nan 0.000 0.401 93 S N 2.490 117.923 115.700 -0.446 0.000 3.368 93 S HA -0.254 4.218 4.470 0.003 0.000 0.632 93 S C -0.090 174.438 174.600 -0.120 0.000 2.690 93 S CA 1.456 59.440 58.200 -0.360 0.000 3.124 93 S CB -1.191 61.763 63.200 -0.409 0.000 0.317 93 S HN 0.934 nan 8.310 nan 0.000 1.617 94 T N 1.146 115.651 114.554 -0.082 0.000 2.903 94 T HA 0.780 5.132 4.350 0.003 0.000 0.299 94 T C -3.029 171.667 174.700 -0.007 0.000 1.093 94 T CA -0.854 61.216 62.100 -0.050 0.000 1.002 94 T CB 1.691 70.515 68.868 -0.073 0.000 1.127 94 T HN 0.780 nan 8.240 nan 0.000 0.488 95 P HA 0.512 nan 4.420 nan 0.000 0.277 95 P C -0.800 176.445 177.300 -0.092 0.000 1.240 95 P CA -0.678 62.396 63.100 -0.044 0.000 0.798 95 P CB 0.816 32.502 31.700 -0.023 0.000 0.979 96 R N 0.621 120.953 120.500 -0.280 0.000 2.531 96 R HA 0.612 4.954 4.340 0.003 0.000 0.273 96 R C 0.633 176.629 176.300 -0.507 0.000 1.070 96 R CA 0.090 55.787 56.100 -0.671 0.000 1.112 96 R CB 0.329 30.174 30.300 -0.758 0.000 1.049 96 R HN 0.664 nan 8.270 nan 0.000 0.508 97 T N -1.978 112.191 114.554 -0.642 0.000 2.864 97 T HA 0.667 5.019 4.350 0.003 0.000 0.299 97 T C -0.789 173.660 174.700 -0.417 0.000 1.166 97 T CA -0.775 61.169 62.100 -0.259 0.000 1.007 97 T CB 0.983 69.861 68.868 0.017 0.000 1.219 97 T HN 0.198 nan 8.240 nan 0.000 0.506 98 F N 0.046 119.956 119.950 -0.067 0.000 2.523 98 F HA 0.721 5.249 4.527 0.003 0.000 0.329 98 F C 1.242 177.082 175.800 0.067 0.000 1.061 98 F CA -0.463 57.531 58.000 -0.009 0.000 0.967 98 F CB 1.707 40.695 39.000 -0.020 0.000 1.218 98 F HN 1.027 nan 8.300 nan 0.000 0.480 99 G N -0.090 108.887 108.800 0.295 0.000 2.572 99 G HA2 0.382 4.344 3.960 0.003 0.000 0.261 99 G HA3 0.382 4.344 3.960 0.003 0.000 0.261 99 G C 0.920 176.014 174.900 0.322 0.000 1.197 99 G CA -0.271 44.968 45.100 0.231 0.000 0.870 99 G HN 0.943 nan 8.290 nan 0.000 0.548 100 G N -1.114 107.820 108.800 0.223 0.000 2.679 100 G HA2 0.460 4.422 3.960 0.003 0.000 0.212 100 G HA3 0.460 4.422 3.960 0.003 0.000 0.212 100 G C 0.996 176.008 174.900 0.187 0.000 1.137 100 G CA 0.945 46.173 45.100 0.213 0.000 0.787 100 G HN 1.962 nan 8.290 nan 0.000 0.534 101 G N -1.876 106.963 108.800 0.066 0.000 2.719 101 G HA2 0.163 4.125 3.960 0.003 0.000 0.686 101 G HA3 0.163 4.125 3.960 0.003 0.000 0.686 101 G C -0.587 174.234 174.900 -0.132 0.000 1.201 101 G CA -0.374 44.504 45.100 -0.370 0.000 0.768 101 G HN 0.613 nan 8.290 nan 0.000 0.629 102 T N 2.507 116.984 114.554 -0.129 0.000 2.881 102 T HA 0.587 4.939 4.350 0.003 0.000 0.290 102 T C -0.042 174.692 174.700 0.056 0.000 1.000 102 T CA -0.769 61.345 62.100 0.023 0.000 0.978 102 T CB 1.503 70.428 68.868 0.095 0.000 0.997 102 T HN 0.636 nan 8.240 nan 0.000 0.443 103 K N 2.549 122.993 120.400 0.072 0.000 2.263 103 K HA 0.505 4.827 4.320 0.003 0.000 0.272 103 K C -0.858 175.835 176.600 0.154 0.000 1.033 103 K CA -0.913 55.441 56.287 0.112 0.000 0.884 103 K CB 1.371 33.921 32.500 0.083 0.000 1.107 103 K HN 0.261 nan 8.250 nan 0.000 0.460 104 L N 3.993 125.358 121.223 0.236 0.000 2.265 104 L HA 0.242 4.584 4.340 0.003 0.000 0.289 104 L C -0.459 176.637 176.870 0.377 0.000 1.033 104 L CA 0.227 55.211 54.840 0.239 0.000 0.814 104 L CB 0.448 42.633 42.059 0.210 0.000 1.203 104 L HN 0.669 nan 8.230 nan 0.000 0.423 105 E N 3.946 124.358 120.200 0.353 0.000 2.359 105 E HA 0.486 4.838 4.350 0.003 0.000 0.266 105 E C -0.907 175.878 176.600 0.309 0.000 0.920 105 E CA -1.179 55.427 56.400 0.343 0.000 0.788 105 E CB 1.564 31.345 29.700 0.135 0.000 1.279 105 E HN 0.405 nan 8.360 nan 0.000 0.438 106 I N 1.621 122.097 120.570 -0.157 0.000 2.618 106 I HA 0.057 4.229 4.170 0.003 0.000 0.284 106 I C 0.845 176.929 176.117 -0.055 0.000 1.146 106 I CA 0.271 61.380 61.300 -0.318 0.000 1.425 106 I CB -0.113 37.527 38.000 -0.599 0.000 1.383 106 I HN 0.481 nan 8.210 nan 0.000 0.562 107 K N 0.000 120.414 120.400 0.024 0.000 2.780 107 K HA 0.000 4.322 4.320 0.003 0.000 0.191 107 K CA 0.000 56.304 56.287 0.028 0.000 0.838 107 K CB 0.000 32.534 32.500 0.057 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543