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 1bns_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYIAKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.046 176.094 -0.079 0.000 1.182 3 V CA 0.000 62.242 62.300 -0.097 0.000 1.235 3 V CB 0.000 31.739 31.823 -0.140 0.000 1.184 4 I N 3.935 124.451 120.570 -0.090 0.000 2.291 4 I HA 0.531 4.701 4.170 -0.000 0.000 0.290 4 I C 0.406 176.513 176.117 -0.017 0.000 1.050 4 I CA 0.064 61.339 61.300 -0.042 0.000 1.245 4 I CB 0.981 38.953 38.000 -0.046 0.000 1.405 4 I HN 0.885 nan 8.210 nan 0.000 0.478 5 N N 3.264 121.952 118.700 -0.020 0.000 2.381 5 N HA 0.028 4.768 4.740 -0.000 0.000 0.257 5 N C -0.236 175.232 175.510 -0.070 0.000 1.409 5 N CA -0.433 52.615 53.050 -0.003 0.000 0.836 5 N CB 0.118 38.562 38.487 -0.072 0.000 1.384 5 N HN 0.490 nan 8.380 nan 0.000 0.490 6 T N -3.230 111.287 114.554 -0.062 0.000 2.944 6 T HA 0.499 4.849 4.350 -0.000 0.000 0.284 6 T C 1.030 175.683 174.700 -0.078 0.000 1.010 6 T CA -0.646 61.395 62.100 -0.099 0.000 1.025 6 T CB 0.680 69.544 68.868 -0.007 0.000 1.079 6 T HN -0.080 nan 8.240 nan 0.000 0.516 7 F N 0.555 120.531 119.950 0.043 0.000 2.095 7 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 7 F C 2.431 178.255 175.800 0.039 0.000 1.104 7 F CA 1.438 59.463 58.000 0.041 0.000 1.232 7 F CB -0.235 38.783 39.000 0.030 0.000 0.987 7 F HN 0.571 nan 8.300 nan 0.000 0.475 8 D N -0.266 120.261 120.400 0.212 0.000 2.162 8 D HA -0.065 4.575 4.640 -0.000 0.000 0.203 8 D C 2.474 178.832 176.300 0.098 0.000 0.967 8 D CA 1.285 55.362 54.000 0.128 0.000 0.840 8 D CB -0.873 39.981 40.800 0.090 0.000 0.972 8 D HN 0.327 nan 8.370 nan 0.000 0.482 9 G N 1.419 110.272 108.800 0.088 0.000 2.514 9 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 9 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 9 G C 1.876 176.850 174.900 0.124 0.000 1.198 9 G CA 1.224 46.380 45.100 0.094 0.000 0.780 9 G HN 0.228 nan 8.290 nan 0.000 0.565 10 V N 1.613 121.582 119.914 0.092 0.000 2.343 10 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 10 V C 3.322 179.454 176.094 0.064 0.000 1.051 10 V CA 2.087 64.424 62.300 0.063 0.000 1.036 10 V CB -1.064 30.760 31.823 0.001 0.000 0.654 10 V HN 0.512 nan 8.190 nan 0.000 0.451 11 A N 0.099 122.969 122.820 0.083 0.000 1.877 11 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 11 A C 2.026 179.611 177.584 0.002 0.000 1.186 11 A CA 2.011 54.088 52.037 0.066 0.000 0.620 11 A CB -0.652 18.412 19.000 0.106 0.000 0.822 11 A HN 0.538 nan 8.150 nan 0.000 0.443 12 D N -1.480 118.929 120.400 0.016 0.000 2.084 12 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 12 D C 1.717 177.941 176.300 -0.125 0.000 0.990 12 D CA 1.585 55.552 54.000 -0.057 0.000 0.826 12 D CB -0.661 40.124 40.800 -0.024 0.000 0.971 12 D HN 0.563 nan 8.370 nan 0.000 0.453 13 Y N 1.390 121.633 120.300 -0.095 0.000 2.002 13 Y HA -0.290 4.260 4.550 -0.000 0.000 0.268 13 Y C 2.518 178.290 175.900 -0.213 0.000 1.177 13 Y CA 1.615 59.678 58.100 -0.061 0.000 1.111 13 Y CB -0.516 37.959 38.460 0.024 0.000 0.952 13 Y HN -0.079 nan 8.280 nan 0.000 0.491 14 L N -0.192 120.994 121.223 -0.062 0.000 2.137 14 L HA -0.346 3.994 4.340 -0.000 0.000 0.213 14 L C 2.466 178.804 176.870 -0.887 0.000 1.085 14 L CA 1.661 56.281 54.840 -0.367 0.000 0.760 14 L CB -0.528 41.362 42.059 -0.282 0.000 0.893 14 L HN 0.457 nan 8.230 nan 0.000 0.434 15 Q N -1.302 118.101 119.800 -0.662 0.000 2.123 15 Q HA -0.106 4.234 4.340 -0.000 0.000 0.196 15 Q C 2.200 177.659 176.000 -0.901 0.000 0.958 15 Q CA 1.719 57.066 55.803 -0.760 0.000 0.841 15 Q CB 0.053 28.601 28.738 -0.317 0.000 0.915 15 Q HN 0.501 nan 8.270 nan 0.000 0.455 16 T N 0.044 114.123 114.554 -0.790 0.000 2.732 16 T HA -0.109 4.241 4.350 -0.000 0.000 0.261 16 T C 0.772 174.894 174.700 -0.963 0.000 1.040 16 T CA 1.204 62.755 62.100 -0.914 0.000 1.145 16 T CB -0.157 67.871 68.868 -1.399 0.000 0.866 16 T HN 0.316 nan 8.240 nan 0.000 0.427 17 Y N 0.179 120.095 120.300 -0.640 0.000 2.636 17 Y HA 0.343 4.893 4.550 -0.000 0.000 0.260 17 Y C 0.440 176.138 175.900 -0.338 0.000 1.177 17 Y CA -0.962 56.886 58.100 -0.420 0.000 1.209 17 Y CB -0.703 37.540 38.460 -0.362 0.000 1.166 17 Y HN 0.259 nan 8.280 nan 0.000 0.531 18 H N 1.019 119.907 119.070 -0.303 0.000 2.594 18 H HA -0.185 4.370 4.556 -0.000 0.000 0.316 18 H C -0.531 174.819 175.328 0.037 0.000 1.107 18 H CA 1.258 57.074 56.048 -0.387 0.000 1.133 18 H CB -1.393 28.186 29.762 -0.304 0.000 1.459 18 H HN 0.530 nan 8.280 nan 0.000 0.411 19 K N -1.722 118.700 120.400 0.037 0.000 2.736 19 K HA 0.463 4.782 4.320 -0.000 0.000 0.290 19 K C -0.970 175.704 176.600 0.123 0.000 1.033 19 K CA -0.814 55.548 56.287 0.125 0.000 0.852 19 K CB 0.674 33.276 32.500 0.171 0.000 1.494 19 K HN 0.021 nan 8.250 nan 0.000 0.378 20 L N 1.992 123.221 121.223 0.009 0.000 2.417 20 L HA 0.444 4.784 4.340 -0.000 0.000 0.268 20 L C -1.851 174.951 176.870 -0.114 0.000 1.158 20 L CA -1.801 52.961 54.840 -0.130 0.000 0.819 20 L CB 0.621 42.541 42.059 -0.231 0.000 1.112 20 L HN 0.577 nan 8.230 nan 0.000 0.458 21 P HA -0.023 nan 4.420 nan 0.000 0.270 21 P C 0.011 177.257 177.300 -0.090 0.000 1.227 21 P CA -0.247 62.510 63.100 -0.572 0.000 0.788 21 P CB 0.517 31.785 31.700 -0.720 0.000 0.926 22 D N 0.808 121.133 120.400 -0.126 0.000 2.182 22 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 22 D C 1.218 177.475 176.300 -0.072 0.000 0.986 22 D CA 1.159 55.124 54.000 -0.058 0.000 0.847 22 D CB -0.408 40.357 40.800 -0.058 0.000 0.942 22 D HN 0.528 nan 8.370 nan 0.000 0.467 23 N N 0.003 118.613 118.700 -0.150 0.000 2.626 23 N HA -0.178 4.562 4.740 -0.000 0.000 0.193 23 N C -0.101 175.162 175.510 -0.411 0.000 1.213 23 N CA 0.229 53.114 53.050 -0.275 0.000 0.914 23 N CB -0.422 37.839 38.487 -0.376 0.000 0.994 23 N HN 0.240 nan 8.380 nan 0.000 0.447 24 Y N 0.891 121.134 120.300 -0.096 0.000 2.387 24 Y HA 0.539 5.089 4.550 -0.000 0.000 0.336 24 Y C 0.615 176.477 175.900 -0.063 0.000 1.067 24 Y CA -1.133 56.918 58.100 -0.081 0.000 1.114 24 Y CB 1.515 39.934 38.460 -0.068 0.000 1.208 24 Y HN -0.041 nan 8.280 nan 0.000 0.458 25 I N -0.047 120.565 120.570 0.070 0.000 2.802 25 I HA 0.906 5.076 4.170 -0.000 0.000 0.298 25 I C -0.798 175.340 176.117 0.034 0.000 1.176 25 I CA -1.329 59.988 61.300 0.028 0.000 1.025 25 I CB 1.897 39.877 38.000 -0.032 0.000 1.243 25 I HN 0.593 nan 8.210 nan 0.000 0.424 26 A N 4.359 127.210 122.820 0.053 0.000 2.366 26 A HA 0.338 4.658 4.320 -0.000 0.000 0.249 26 A C 1.096 178.705 177.584 0.041 0.000 1.084 26 A CA -0.303 51.771 52.037 0.061 0.000 0.794 26 A CB 0.523 19.571 19.000 0.079 0.000 1.034 26 A HN 0.967 nan 8.150 nan 0.000 0.491 27 K N 0.339 120.778 120.400 0.065 0.000 2.089 27 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 27 K C 2.392 179.124 176.600 0.220 0.000 1.048 27 K CA 2.171 58.546 56.287 0.146 0.000 0.926 27 K CB -0.188 32.453 32.500 0.235 0.000 0.714 27 K HN 0.893 nan 8.250 nan 0.000 0.448 28 S N 0.654 116.444 115.700 0.150 0.000 2.359 28 S HA -0.210 4.259 4.470 -0.000 0.000 0.224 28 S C 1.771 176.440 174.600 0.114 0.000 1.035 28 S CA 1.422 59.697 58.200 0.124 0.000 1.018 28 S CB -0.367 62.885 63.200 0.087 0.000 0.876 28 S HN 0.357 nan 8.310 nan 0.000 0.448 29 E N 2.026 122.281 120.200 0.091 0.000 2.051 29 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 29 E C 2.559 179.212 176.600 0.088 0.000 0.991 29 E CA 1.042 57.485 56.400 0.071 0.000 0.799 29 E CB -0.558 29.169 29.700 0.045 0.000 0.748 29 E HN 0.679 nan 8.360 nan 0.000 0.449 30 A N 1.424 124.299 122.820 0.090 0.000 1.873 30 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 30 A C 2.120 179.884 177.584 0.300 0.000 1.193 30 A CA 1.950 54.062 52.037 0.126 0.000 0.629 30 A CB -0.736 18.233 19.000 -0.050 0.000 0.826 30 A HN 0.208 nan 8.150 nan 0.000 0.447 31 Q N -0.962 119.062 119.800 0.374 0.000 2.135 31 Q HA -0.135 4.204 4.340 -0.000 0.000 0.204 31 Q C 2.323 178.409 176.000 0.143 0.000 0.981 31 Q CA 1.462 57.422 55.803 0.262 0.000 0.856 31 Q CB -0.404 28.441 28.738 0.177 0.000 0.902 31 Q HN 0.715 nan 8.270 nan 0.000 0.425 32 A N 0.282 123.174 122.820 0.120 0.000 2.070 32 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 32 A C 1.835 179.462 177.584 0.071 0.000 1.159 32 A CA 0.920 53.003 52.037 0.077 0.000 0.656 32 A CB -0.319 18.719 19.000 0.063 0.000 0.800 32 A HN 0.304 nan 8.150 nan 0.000 0.453 33 L N -2.059 119.218 121.223 0.091 0.000 2.446 33 L HA 0.218 4.558 4.340 -0.000 0.000 0.219 33 L C 1.635 178.557 176.870 0.086 0.000 1.116 33 L CA 0.691 55.578 54.840 0.077 0.000 0.844 33 L CB 0.105 42.206 42.059 0.072 0.000 0.970 33 L HN 0.560 nan 8.230 nan 0.000 0.457 34 G N -1.529 107.334 108.800 0.106 0.000 2.183 34 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.168 34 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.168 34 G C -0.316 174.664 174.900 0.133 0.000 1.008 34 G CA -0.519 44.632 45.100 0.086 0.000 0.677 34 G HN 0.201 nan 8.290 nan 0.000 0.498 35 W N 1.932 123.226 121.300 -0.010 0.000 2.303 35 W HA 0.543 5.203 4.660 -0.000 0.000 0.318 35 W C -0.312 176.202 176.519 -0.010 0.000 1.362 35 W CA -0.641 56.694 57.345 -0.017 0.000 1.234 35 W CB 0.901 30.348 29.460 -0.022 0.000 1.248 35 W HN 0.248 nan 8.180 nan 0.000 0.546 36 V N 9.472 129.126 119.914 -0.435 0.000 2.326 36 V HA 0.316 4.436 4.120 -0.000 0.000 0.281 36 V C 1.103 176.767 176.094 -0.715 0.000 1.015 36 V CA -0.064 61.926 62.300 -0.516 0.000 0.823 36 V CB 0.356 32.049 31.823 -0.216 0.000 1.009 36 V HN 0.874 nan 8.190 nan 0.000 0.436 37 A N 3.897 126.132 122.820 -0.975 0.000 1.892 37 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 37 A C 2.200 179.759 177.584 -0.041 0.000 1.188 37 A CA 2.560 54.281 52.037 -0.526 0.000 0.631 37 A CB -0.408 18.298 19.000 -0.490 0.000 0.822 37 A HN 0.712 nan 8.150 nan 0.000 0.447 38 S N -0.816 114.858 115.700 -0.043 0.000 2.547 38 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 38 S C 1.686 176.411 174.600 0.209 0.000 0.980 38 S CA 1.170 59.459 58.200 0.147 0.000 0.941 38 S CB -0.064 63.170 63.200 0.057 0.000 0.763 38 S HN 0.583 nan 8.310 nan 0.000 0.532 39 K N 0.110 120.510 120.400 0.001 0.000 2.334 39 K HA 0.158 4.478 4.320 -0.000 0.000 0.195 39 K C 1.164 177.525 176.600 -0.399 0.000 1.045 39 K CA 0.496 56.733 56.287 -0.083 0.000 1.004 39 K CB 0.206 32.659 32.500 -0.080 0.000 0.837 39 K HN 0.359 nan 8.250 nan 0.000 0.510 40 G N 3.408 111.879 108.800 -0.549 0.000 2.221 40 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.265 40 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.265 40 G C 0.065 174.824 174.900 -0.235 0.000 1.041 40 G CA 0.658 45.280 45.100 -0.797 0.000 0.807 40 G HN 0.482 nan 8.290 nan 0.000 0.502 41 N N -0.306 118.392 118.700 -0.002 0.000 2.251 41 N HA 0.224 4.964 4.740 -0.000 0.000 0.217 41 N C 1.699 177.314 175.510 0.174 0.000 1.124 41 N CA 0.273 53.368 53.050 0.076 0.000 0.843 41 N CB 0.144 38.665 38.487 0.056 0.000 1.024 41 N HN 0.432 nan 8.380 nan 0.000 0.501 42 L N 1.259 122.627 121.223 0.242 0.000 1.990 42 L HA -0.087 4.253 4.340 -0.000 0.000 0.213 42 L C 2.271 179.178 176.870 0.062 0.000 1.072 42 L CA 2.164 57.036 54.840 0.052 0.000 0.755 42 L CB -1.086 40.763 42.059 -0.350 0.000 0.889 42 L HN 0.280 nan 8.230 nan 0.000 0.432 43 A N -1.198 121.702 122.820 0.134 0.000 2.024 43 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 43 A C 1.922 179.523 177.584 0.028 0.000 1.164 43 A CA 1.896 53.976 52.037 0.072 0.000 0.643 43 A CB -0.741 18.277 19.000 0.030 0.000 0.806 43 A HN 0.624 nan 8.150 nan 0.000 0.451 44 D N -0.326 120.096 120.400 0.036 0.000 2.137 44 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 44 D C 2.308 178.624 176.300 0.027 0.000 0.970 44 D CA 1.761 55.775 54.000 0.023 0.000 0.837 44 D CB -0.545 40.269 40.800 0.024 0.000 0.981 44 D HN 0.458 nan 8.370 nan 0.000 0.475 45 V N -0.570 119.372 119.914 0.048 0.000 2.379 45 V HA 0.163 4.283 4.120 -0.000 0.000 0.245 45 V C 1.108 177.216 176.094 0.023 0.000 1.044 45 V CA 1.383 63.712 62.300 0.048 0.000 1.036 45 V CB -0.641 31.235 31.823 0.089 0.000 0.664 45 V HN 0.113 nan 8.190 nan 0.000 0.453 46 A N 0.905 123.728 122.820 0.006 0.000 3.082 46 A HA 0.739 5.058 4.320 -0.000 0.000 0.328 46 A C -2.826 174.740 177.584 -0.029 0.000 1.089 46 A CA -1.388 50.638 52.037 -0.019 0.000 0.802 46 A CB 0.151 19.125 19.000 -0.043 0.000 1.138 46 A HN 0.409 nan 8.150 nan 0.000 0.474 47 P HA 0.213 nan 4.420 nan 0.000 0.261 47 P C 1.280 178.552 177.300 -0.047 0.000 1.173 47 P CA 2.434 65.517 63.100 -0.028 0.000 0.760 47 P CB 0.713 32.398 31.700 -0.026 0.000 0.783 48 G N 1.634 110.401 108.800 -0.055 0.000 2.199 48 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 48 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 48 G C 0.232 175.062 174.900 -0.115 0.000 0.982 48 G CA -0.078 44.972 45.100 -0.083 0.000 0.632 48 G HN 0.489 nan 8.290 nan 0.000 0.529 49 K N 0.532 120.870 120.400 -0.104 0.000 2.106 49 K HA 0.770 5.090 4.320 -0.000 0.000 0.246 49 K C -0.135 176.354 176.600 -0.185 0.000 0.987 49 K CA -0.280 55.902 56.287 -0.175 0.000 0.904 49 K CB 1.603 34.011 32.500 -0.153 0.000 1.071 49 K HN 0.162 nan 8.250 nan 0.000 0.453 50 S N 0.672 116.168 115.700 -0.340 0.000 2.570 50 S HA 0.462 4.931 4.470 -0.000 0.000 0.286 50 S C -0.283 174.160 174.600 -0.261 0.000 1.099 50 S CA -0.825 57.168 58.200 -0.346 0.000 0.913 50 S CB 1.189 64.172 63.200 -0.362 0.000 1.085 50 S HN 0.301 nan 8.310 nan 0.000 0.480 51 I N 2.599 122.997 120.570 -0.286 0.000 2.496 51 I HA 0.556 4.726 4.170 -0.000 0.000 0.285 51 I C 0.909 177.100 176.117 0.122 0.000 1.080 51 I CA 0.540 61.732 61.300 -0.180 0.000 1.404 51 I CB 0.034 37.835 38.000 -0.333 0.000 1.403 51 I HN 0.829 nan 8.210 nan 0.000 0.539 52 G N 2.647 111.563 108.800 0.194 0.000 2.579 52 G HA2 0.517 4.477 3.960 -0.000 0.000 0.292 52 G HA3 0.517 4.477 3.960 -0.000 0.000 0.292 52 G C 0.021 175.010 174.900 0.148 0.000 1.484 52 G CA 0.122 45.335 45.100 0.188 0.000 0.813 52 G HN 0.937 nan 8.290 nan 0.000 0.515 53 G N -0.338 108.564 108.800 0.169 0.000 2.194 53 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.236 53 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.236 53 G C -0.051 174.954 174.900 0.175 0.000 0.987 53 G CA 0.385 45.619 45.100 0.223 0.000 0.635 53 G HN 0.801 nan 8.290 nan 0.000 0.520 54 D N 1.293 121.781 120.400 0.147 0.000 2.350 54 D HA 0.316 4.956 4.640 -0.000 0.000 0.249 54 D C 1.262 177.628 176.300 0.110 0.000 1.119 54 D CA -0.332 53.740 54.000 0.121 0.000 0.886 54 D CB 0.928 41.802 40.800 0.124 0.000 1.195 54 D HN 0.047 nan 8.370 nan 0.000 0.437 55 I N 2.180 122.795 120.570 0.074 0.000 2.919 55 I HA -0.172 3.998 4.170 -0.000 0.000 0.303 55 I C 0.284 176.461 176.117 0.099 0.000 1.221 55 I CA 0.539 61.873 61.300 0.057 0.000 1.444 55 I CB -0.488 37.521 38.000 0.014 0.000 1.331 55 I HN 0.269 nan 8.210 nan 0.000 0.572 56 F N 6.066 126.011 119.950 -0.008 0.000 2.443 56 F HA 0.257 4.784 4.527 -0.000 0.000 0.335 56 F C 1.287 177.071 175.800 -0.026 0.000 1.104 56 F CA -0.333 57.656 58.000 -0.019 0.000 1.013 56 F CB 1.507 40.511 39.000 0.007 0.000 1.136 56 F HN 0.624 nan 8.300 nan 0.000 0.470 57 S N 3.657 118.644 115.700 -1.188 0.000 2.349 57 S HA -0.116 4.354 4.470 -0.000 0.000 0.216 57 S C 0.760 174.966 174.600 -0.656 0.000 1.033 57 S CA 1.287 59.025 58.200 -0.769 0.000 1.021 57 S CB -0.612 62.206 63.200 -0.637 0.000 0.968 57 S HN 0.940 nan 8.310 nan 0.000 0.426 58 N N 0.282 118.411 118.700 -0.952 0.000 2.932 58 N HA -0.130 4.610 4.740 -0.000 0.000 0.247 58 N C 0.556 175.935 175.510 -0.218 0.000 1.101 58 N CA 1.325 54.196 53.050 -0.298 0.000 0.672 58 N CB -1.836 36.596 38.487 -0.093 0.000 0.985 58 N HN 0.698 nan 8.380 nan 0.000 0.561 59 R N 0.320 120.670 120.500 -0.249 0.000 2.064 59 R HA 0.106 4.446 4.340 -0.000 0.000 0.228 59 R C 2.227 178.478 176.300 -0.082 0.000 1.144 59 R CA 2.424 58.432 56.100 -0.152 0.000 0.932 59 R CB -1.772 28.443 30.300 -0.141 0.000 0.833 59 R HN 0.752 nan 8.270 nan 0.000 0.429 60 E N 0.741 120.913 120.200 -0.047 0.000 2.482 60 E HA 0.304 4.654 4.350 -0.000 0.000 0.200 60 E C 1.671 178.252 176.600 -0.031 0.000 1.147 60 E CA 0.698 57.089 56.400 -0.015 0.000 0.912 60 E CB -1.520 28.199 29.700 0.031 0.000 0.938 60 E HN 1.583 nan 8.360 nan 0.000 0.519 61 G N -0.992 107.771 108.800 -0.061 0.000 2.439 61 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.305 61 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.305 61 G C 1.247 176.083 174.900 -0.107 0.000 0.966 61 G CA 1.418 46.474 45.100 -0.074 0.000 0.890 61 G HN 1.339 nan 8.290 nan 0.000 0.513 62 K N -1.062 119.256 120.400 -0.137 0.000 2.555 62 K HA 0.605 4.925 4.320 -0.000 0.000 0.193 62 K C 0.841 177.184 176.600 -0.428 0.000 1.032 62 K CA 1.226 57.410 56.287 -0.171 0.000 1.004 62 K CB 0.135 32.626 32.500 -0.015 0.000 0.804 62 K HN 0.610 nan 8.250 nan 0.000 0.496 63 L N 1.054 121.939 121.223 -0.562 0.000 2.365 63 L HA 0.362 4.702 4.340 -0.000 0.000 0.273 63 L C -2.366 174.294 176.870 -0.349 0.000 1.000 63 L CA -2.655 51.685 54.840 -0.833 0.000 0.819 63 L CB 2.422 43.531 42.059 -1.584 0.000 1.284 63 L HN -0.033 nan 8.230 nan 0.000 0.418 64 P HA -0.075 nan 4.420 nan 0.000 0.255 64 P C -0.289 177.159 177.300 0.246 0.000 1.151 64 P CA 0.230 63.390 63.100 0.099 0.000 0.767 64 P CB 0.188 32.011 31.700 0.205 0.000 0.736 65 G N 3.279 112.162 108.800 0.138 0.000 2.370 65 G HA2 0.466 4.426 3.960 -0.000 0.000 0.317 65 G HA3 0.466 4.426 3.960 -0.000 0.000 0.317 65 G C -0.587 174.350 174.900 0.062 0.000 1.162 65 G CA -0.372 44.806 45.100 0.130 0.000 0.922 65 G HN 0.341 nan 8.290 nan 0.000 0.454 66 K N 1.071 121.486 120.400 0.024 0.000 2.480 66 K HA 0.486 4.806 4.320 -0.000 0.000 0.258 66 K C -0.470 176.102 176.600 -0.047 0.000 0.990 66 K CA -0.763 55.514 56.287 -0.017 0.000 0.857 66 K CB 2.450 34.929 32.500 -0.035 0.000 1.384 66 K HN 0.451 nan 8.250 nan 0.000 0.446 67 S N -0.390 115.282 115.700 -0.045 0.000 2.531 67 S HA 0.327 4.797 4.470 -0.000 0.000 0.279 67 S C 0.961 175.516 174.600 -0.075 0.000 1.305 67 S CA 1.372 59.542 58.200 -0.051 0.000 1.058 67 S CB 0.329 63.507 63.200 -0.037 0.000 0.899 67 S HN 0.813 nan 8.310 nan 0.000 0.493 68 G N 3.608 112.361 108.800 -0.078 0.000 2.220 68 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.269 68 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.269 68 G C 0.253 175.064 174.900 -0.148 0.000 0.977 68 G CA 0.604 45.647 45.100 -0.096 0.000 0.634 68 G HN 0.774 nan 8.290 nan 0.000 0.539 69 R N 1.621 122.014 120.500 -0.179 0.000 2.421 69 R HA 0.421 4.761 4.340 -0.000 0.000 0.305 69 R C 0.390 176.494 176.300 -0.327 0.000 1.039 69 R CA 0.881 56.799 56.100 -0.303 0.000 1.003 69 R CB 0.101 30.197 30.300 -0.341 0.000 0.959 69 R HN 0.398 nan 8.270 nan 0.000 0.427 70 T N 1.593 115.891 114.554 -0.426 0.000 2.807 70 T HA 0.420 4.770 4.350 -0.000 0.000 0.279 70 T C -0.792 173.620 174.700 -0.480 0.000 0.993 70 T CA -0.788 61.110 62.100 -0.337 0.000 0.970 70 T CB 0.727 69.464 68.868 -0.218 0.000 0.950 70 T HN 0.581 nan 8.240 nan 0.000 0.441 71 W N 1.871 123.084 121.300 -0.145 0.000 2.551 71 W HA 0.754 5.414 4.660 -0.000 0.000 0.330 71 W C 0.714 177.134 176.519 -0.164 0.000 1.063 71 W CA -1.001 56.255 57.345 -0.147 0.000 1.222 71 W CB 1.778 31.253 29.460 0.026 0.000 1.349 71 W HN 0.584 nan 8.180 nan 0.000 0.536 72 R N 1.146 121.594 120.500 -0.086 0.000 2.836 72 R HA 0.439 4.779 4.340 -0.000 0.000 0.269 72 R C -0.894 175.259 176.300 -0.245 0.000 1.010 72 R CA -0.966 54.949 56.100 -0.308 0.000 0.930 72 R CB 2.671 32.466 30.300 -0.841 0.000 1.218 72 R HN 0.660 nan 8.270 nan 0.000 0.473 73 E N 0.451 120.666 120.200 0.025 0.000 2.416 73 E HA 0.824 5.174 4.350 -0.000 0.000 0.273 73 E C -1.748 175.007 176.600 0.260 0.000 0.935 73 E CA -1.274 55.240 56.400 0.190 0.000 0.784 73 E CB 2.301 32.151 29.700 0.250 0.000 1.301 73 E HN 0.536 nan 8.360 nan 0.000 0.454 74 A N 1.571 124.513 122.820 0.203 0.000 2.566 74 A HA 0.455 4.775 4.320 -0.000 0.000 0.297 74 A C -1.707 175.931 177.584 0.090 0.000 1.059 74 A CA -0.931 51.153 52.037 0.078 0.000 0.691 74 A CB 1.498 20.361 19.000 -0.229 0.000 1.282 74 A HN 0.604 nan 8.150 nan 0.000 0.401 75 D N 1.252 121.739 120.400 0.146 0.000 2.345 75 D HA 0.508 5.148 4.640 -0.000 0.000 0.247 75 D C -0.028 176.334 176.300 0.103 0.000 1.108 75 D CA 0.526 54.579 54.000 0.088 0.000 0.894 75 D CB 0.742 41.564 40.800 0.036 0.000 1.203 75 D HN 0.325 nan 8.370 nan 0.000 0.430 76 I N 2.305 122.845 120.570 -0.050 0.000 2.689 76 I HA 0.188 4.358 4.170 -0.000 0.000 0.299 76 I C 0.240 176.257 176.117 -0.167 0.000 1.059 76 I CA -0.596 60.578 61.300 -0.212 0.000 1.055 76 I CB 1.747 39.332 38.000 -0.692 0.000 1.243 76 I HN 0.375 nan 8.210 nan 0.000 0.425 77 N N 2.600 121.205 118.700 -0.157 0.000 2.741 77 N HA -0.292 4.448 4.740 -0.000 0.000 0.251 77 N C -0.520 174.970 175.510 -0.033 0.000 1.112 77 N CA 0.776 53.766 53.050 -0.100 0.000 0.750 77 N CB -1.760 36.664 38.487 -0.104 0.000 1.119 77 N HN 0.623 nan 8.380 nan 0.000 0.561 78 Y N 1.180 121.420 120.300 -0.101 0.000 2.304 78 Y HA 0.417 4.967 4.550 -0.000 0.000 0.328 78 Y C 1.782 177.624 175.900 -0.096 0.000 1.123 78 Y CA 1.041 59.090 58.100 -0.084 0.000 1.218 78 Y CB 0.836 39.241 38.460 -0.091 0.000 1.207 78 Y HN 0.187 nan 8.280 nan 0.000 0.495 79 T N -0.529 113.475 114.554 -0.916 0.000 3.177 79 T HA 0.320 4.670 4.350 -0.000 0.000 0.262 79 T C 0.091 174.251 174.700 -0.899 0.000 0.959 79 T CA 0.415 62.128 62.100 -0.645 0.000 0.996 79 T CB -0.320 68.356 68.868 -0.321 0.000 1.185 79 T HN 0.705 nan 8.240 nan 0.000 0.486 80 S N -0.574 114.504 115.700 -1.036 0.000 2.636 80 S HA 0.673 5.143 4.470 -0.000 0.000 0.268 80 S C 0.217 174.673 174.600 -0.240 0.000 1.159 80 S CA 0.072 57.948 58.200 -0.540 0.000 0.815 80 S CB 1.125 64.190 63.200 -0.225 0.000 1.130 80 S HN 1.838 nan 8.310 nan 0.000 0.471 81 G N 0.353 109.163 108.800 0.016 0.000 2.615 81 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.218 81 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.218 81 G C -0.580 174.420 174.900 0.167 0.000 1.339 81 G CA -0.364 44.762 45.100 0.044 0.000 0.884 81 G HN 1.195 nan 8.290 nan 0.000 0.559 82 F N 1.543 121.650 119.950 0.262 0.000 2.545 82 F HA 0.415 4.942 4.527 -0.000 0.000 0.348 82 F C 1.913 177.916 175.800 0.338 0.000 1.163 82 F CA 0.257 58.420 58.000 0.273 0.000 1.331 82 F CB 0.428 39.539 39.000 0.186 0.000 1.138 82 F HN 0.449 nan 8.300 nan 0.000 0.602 83 R N 1.730 122.494 120.500 0.438 0.000 2.679 83 R HA 0.034 4.374 4.340 -0.000 0.000 0.268 83 R C 0.123 176.622 176.300 0.331 0.000 1.044 83 R CA -0.358 55.914 56.100 0.287 0.000 1.105 83 R CB 0.163 30.573 30.300 0.182 0.000 0.989 83 R HN 0.693 nan 8.270 nan 0.000 0.447 84 N N -0.485 118.372 118.700 0.263 0.000 2.531 84 N HA 0.020 4.760 4.740 -0.000 0.000 0.301 84 N C 0.280 175.861 175.510 0.117 0.000 1.310 84 N CA -0.480 52.694 53.050 0.208 0.000 0.949 84 N CB 0.170 38.751 38.487 0.155 0.000 1.111 84 N HN 0.438 nan 8.380 nan 0.000 0.565 85 S N -3.083 112.674 115.700 0.096 0.000 2.556 85 S HA 0.172 4.642 4.470 -0.000 0.000 0.216 85 S C -0.635 173.842 174.600 -0.205 0.000 0.970 85 S CA -0.459 57.712 58.200 -0.048 0.000 0.912 85 S CB -0.454 62.850 63.200 0.173 0.000 0.790 85 S HN 0.459 nan 8.310 nan 0.000 0.504 86 D N 2.791 123.132 120.400 -0.098 0.000 2.280 86 D HA 0.485 5.125 4.640 -0.000 0.000 0.243 86 D C 0.048 176.298 176.300 -0.083 0.000 1.129 86 D CA -0.074 53.914 54.000 -0.020 0.000 0.848 86 D CB 0.781 41.584 40.800 0.005 0.000 1.107 86 D HN 0.122 nan 8.370 nan 0.000 0.471 87 R N 1.617 122.106 120.500 -0.017 0.000 2.725 87 R HA 0.544 4.884 4.340 -0.000 0.000 0.277 87 R C -0.663 175.778 176.300 0.235 0.000 0.987 87 R CA -0.949 55.151 56.100 -0.000 0.000 0.901 87 R CB 2.140 32.316 30.300 -0.207 0.000 1.207 87 R HN 0.451 nan 8.270 nan 0.000 0.463 88 I N 1.756 122.462 120.570 0.227 0.000 2.377 88 I HA 0.394 4.563 4.170 -0.000 0.000 0.293 88 I C -1.219 175.091 176.117 0.323 0.000 0.987 88 I CA -0.767 60.740 61.300 0.344 0.000 1.185 88 I CB 0.943 39.124 38.000 0.302 0.000 1.341 88 I HN 0.427 nan 8.210 nan 0.000 0.455 89 L N 8.960 130.387 121.223 0.340 0.000 2.325 89 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 89 L C -1.167 176.028 176.870 0.542 0.000 1.004 89 L CA -0.421 54.575 54.840 0.260 0.000 0.823 89 L CB 1.363 43.377 42.059 -0.075 0.000 1.236 89 L HN 0.565 nan 8.230 nan 0.000 0.415 90 Y N 0.754 121.346 120.300 0.488 0.000 2.512 90 Y HA 0.893 5.443 4.550 -0.000 0.000 0.348 90 Y C -0.196 175.821 175.900 0.196 0.000 0.990 90 Y CA -1.085 57.293 58.100 0.464 0.000 1.033 90 Y CB 1.627 40.344 38.460 0.428 0.000 1.259 90 Y HN 0.515 nan 8.280 nan 0.000 0.461 91 S N 0.043 115.656 115.700 -0.145 0.000 2.726 91 S HA 0.403 4.873 4.470 -0.000 0.000 0.308 91 S C 0.506 174.525 174.600 -0.969 0.000 1.115 91 S CA -0.229 57.488 58.200 -0.806 0.000 0.965 91 S CB 1.260 63.519 63.200 -1.568 0.000 1.145 91 S HN 0.849 nan 8.310 nan 0.000 0.532 92 S N 1.165 116.330 115.700 -0.893 0.000 2.383 92 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 92 S C 1.230 175.226 174.600 -1.008 0.000 1.030 92 S CA 1.642 59.312 58.200 -0.883 0.000 1.002 92 S CB -0.999 61.908 63.200 -0.488 0.000 0.829 92 S HN 0.888 nan 8.310 nan 0.000 0.467 93 D N 0.117 120.113 120.400 -0.673 0.000 2.178 93 D HA -0.159 4.481 4.640 -0.000 0.000 0.202 93 D C 0.356 176.560 176.300 -0.161 0.000 0.974 93 D CA 0.526 54.316 54.000 -0.349 0.000 0.841 93 D CB -0.853 39.801 40.800 -0.244 0.000 0.953 93 D HN 0.756 nan 8.370 nan 0.000 0.478 94 W N -0.229 121.065 121.300 -0.009 0.000 2.653 94 W HA -0.167 4.492 4.660 -0.000 0.000 0.323 94 W C -0.556 176.041 176.519 0.130 0.000 1.263 94 W CA -0.667 56.741 57.345 0.106 0.000 0.577 94 W CB -2.107 27.445 29.460 0.154 0.000 2.344 94 W HN -0.029 nan 8.180 nan 0.000 1.149 95 L N 1.705 123.081 121.223 0.255 0.000 2.397 95 L HA 0.516 4.855 4.340 -0.000 0.000 0.271 95 L C 0.789 177.990 176.870 0.552 0.000 1.148 95 L CA -0.216 54.843 54.840 0.364 0.000 0.825 95 L CB 0.436 42.799 42.059 0.508 0.000 1.117 95 L HN -0.045 nan 8.230 nan 0.000 0.456 96 I N 2.620 123.482 120.570 0.487 0.000 2.499 96 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 96 I C -1.043 175.310 176.117 0.394 0.000 1.048 96 I CA -0.576 61.029 61.300 0.508 0.000 1.062 96 I CB 1.702 39.913 38.000 0.353 0.000 1.238 96 I HN 0.357 nan 8.210 nan 0.000 0.426 97 Y N 4.735 125.185 120.300 0.250 0.000 2.630 97 Y HA 0.618 5.168 4.550 -0.000 0.000 0.337 97 Y C -0.154 175.828 175.900 0.137 0.000 1.051 97 Y CA -1.043 57.142 58.100 0.141 0.000 1.121 97 Y CB 1.942 40.447 38.460 0.075 0.000 1.299 97 Y HN 0.415 nan 8.280 nan 0.000 0.498 98 K N -0.444 120.089 120.400 0.222 0.000 2.482 98 K HA 0.802 5.122 4.320 -0.000 0.000 0.257 98 K C -1.579 175.003 176.600 -0.031 0.000 0.969 98 K CA -0.784 55.529 56.287 0.043 0.000 0.842 98 K CB 2.506 34.719 32.500 -0.479 0.000 1.359 98 K HN 0.622 nan 8.250 nan 0.000 0.441 99 T N -0.180 114.308 114.554 -0.110 0.000 2.933 99 T HA 0.352 4.702 4.350 -0.000 0.000 0.305 99 T C -0.425 174.177 174.700 -0.162 0.000 1.092 99 T CA -0.267 61.640 62.100 -0.322 0.000 1.008 99 T CB 1.479 69.921 68.868 -0.710 0.000 1.102 99 T HN 0.793 nan 8.240 nan 0.000 0.469 100 T N -0.199 114.247 114.554 -0.180 0.000 3.275 100 T HA 0.271 4.621 4.350 -0.000 0.000 0.298 100 T C 0.037 174.694 174.700 -0.072 0.000 0.988 100 T CA -0.062 62.005 62.100 -0.055 0.000 0.936 100 T CB -0.038 68.832 68.868 0.003 0.000 1.159 100 T HN 0.600 nan 8.240 nan 0.000 0.519 101 D N 0.260 120.574 120.400 -0.144 0.000 2.819 101 D HA 0.087 4.726 4.640 -0.000 0.000 0.326 101 D C 0.075 176.376 176.300 0.002 0.000 1.408 101 D CA -0.565 53.401 54.000 -0.056 0.000 0.811 101 D CB -1.057 39.698 40.800 -0.075 0.000 1.148 101 D HN 0.375 nan 8.370 nan 0.000 0.457 102 H N 1.121 120.054 119.070 -0.228 0.000 2.680 102 H HA -0.251 4.305 4.556 -0.000 0.000 0.328 102 H C -0.230 175.078 175.328 -0.034 0.000 1.139 102 H CA 1.122 57.040 56.048 -0.217 0.000 1.124 102 H CB -1.419 28.341 29.762 -0.003 0.000 1.584 102 H HN 0.416 nan 8.280 nan 0.000 0.410 103 Y N -3.691 116.510 120.300 -0.165 0.000 4.144 103 Y HA -0.373 4.177 4.550 -0.000 0.000 0.216 103 Y C 1.714 177.491 175.900 -0.205 0.000 1.115 103 Y CA 1.754 59.666 58.100 -0.313 0.000 1.729 103 Y CB -2.275 36.294 38.460 0.182 0.000 1.553 103 Y HN 0.712 nan 8.280 nan 0.000 0.633 104 Q N 0.722 120.473 119.800 -0.083 0.000 2.096 104 Q HA 0.162 4.502 4.340 -0.000 0.000 0.197 104 Q C 1.282 177.259 176.000 -0.039 0.000 0.964 104 Q CA 1.633 57.443 55.803 0.012 0.000 0.838 104 Q CB -0.104 28.644 28.738 0.016 0.000 0.906 104 Q HN 0.767 nan 8.270 nan 0.000 0.444 105 T N -3.101 111.290 114.554 -0.272 0.000 2.900 105 T HA 0.719 5.068 4.350 -0.000 0.000 0.295 105 T C -1.072 173.336 174.700 -0.487 0.000 1.044 105 T CA -0.781 61.209 62.100 -0.183 0.000 0.995 105 T CB 1.306 70.129 68.868 -0.076 0.000 1.072 105 T HN 0.254 nan 8.240 nan 0.000 0.473 106 F N 0.349 120.302 119.950 0.004 0.000 2.565 106 F HA 0.643 5.170 4.527 -0.000 0.000 0.313 106 F C 0.278 176.147 175.800 0.116 0.000 1.091 106 F CA -0.705 57.318 58.000 0.038 0.000 0.915 106 F CB 2.952 41.947 39.000 -0.007 0.000 1.208 106 F HN 0.634 nan 8.300 nan 0.000 0.453 107 T N 2.118 116.816 114.554 0.240 0.000 2.824 107 T HA 0.267 4.617 4.350 -0.000 0.000 0.282 107 T C -0.593 174.014 174.700 -0.154 0.000 0.993 107 T CA -0.928 61.208 62.100 0.060 0.000 0.967 107 T CB 1.504 70.332 68.868 -0.065 0.000 0.960 107 T HN 0.464 nan 8.240 nan 0.000 0.441 108 K N 3.006 123.110 120.400 -0.492 0.000 2.412 108 K HA 0.249 4.568 4.320 -0.000 0.000 0.281 108 K C 0.807 177.180 176.600 -0.378 0.000 1.027 108 K CA -0.020 55.717 56.287 -0.917 0.000 0.989 108 K CB 0.174 32.248 32.500 -0.710 0.000 0.935 108 K HN 0.723 nan 8.250 nan 0.000 0.475 109 I N 0.022 120.439 120.570 -0.255 0.000 4.439 109 I HA 0.331 4.501 4.170 -0.000 0.000 0.331 109 I C -0.047 176.043 176.117 -0.045 0.000 1.345 109 I CA -0.675 60.559 61.300 -0.110 0.000 1.193 109 I CB 0.459 38.416 38.000 -0.071 0.000 1.221 109 I HN 0.301 nan 8.210 nan 0.000 0.429 110 R N 0.000 120.483 120.500 -0.028 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.121 56.100 0.035 0.000 0.921 110 R CB 0.000 30.353 30.300 0.088 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535