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 3mm0_1_N DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YITAVADNPG NITLSPLLGI DATA SEQUENCE QHXXKXASQP TFGFTVNWKF SESTTVFTGQ cFIXRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGYNIFTR L 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.629 176.600 0.048 0.000 0.988 3 K CA 0.000 56.310 56.287 0.038 0.000 0.838 3 K CB 0.000 32.517 32.500 0.028 0.000 1.064 4 c N 3.343 121.974 118.600 0.052 0.000 2.955 4 c HA 0.488 5.058 4.570 0.000 0.000 0.262 4 c C -0.107 174.011 174.090 0.046 0.000 1.279 4 c CA -0.473 55.899 56.329 0.072 0.000 1.615 4 c CB -0.408 42.142 42.510 0.067 0.000 1.755 4 c HN 0.667 nan 8.230 nan 0.000 0.452 5 S N 1.458 117.185 115.700 0.044 0.000 2.499 5 S HA 0.292 4.763 4.470 0.000 0.000 0.275 5 S C 1.048 175.665 174.600 0.027 0.000 1.257 5 S CA -0.468 57.737 58.200 0.008 0.000 1.050 5 S CB 0.407 63.608 63.200 0.001 0.000 0.937 5 S HN 0.581 nan 8.310 nan 0.000 0.490 6 L N 4.626 125.766 121.223 -0.138 0.000 2.275 6 L HA 0.045 4.386 4.340 0.000 0.000 0.215 6 L C 1.486 178.328 176.870 -0.046 0.000 1.119 6 L CA 1.064 55.758 54.840 -0.245 0.000 0.790 6 L CB -1.288 40.234 42.059 -0.895 0.000 0.919 6 L HN 0.622 nan 8.230 nan 0.000 0.443 7 T N 0.716 115.208 114.554 -0.104 0.000 2.849 7 T HA 0.399 4.749 4.350 0.000 0.000 0.289 7 T C 0.649 175.320 174.700 -0.049 0.000 1.010 7 T CA 0.801 62.858 62.100 -0.071 0.000 1.161 7 T CB -0.123 68.712 68.868 -0.055 0.000 0.989 7 T HN 0.611 nan 8.240 nan 0.000 0.523 8 G N 2.500 111.252 108.800 -0.080 0.000 2.343 8 G HA2 0.151 4.111 3.960 0.000 0.000 0.465 8 G HA3 0.151 4.111 3.960 0.000 0.000 0.465 8 G C -1.490 173.268 174.900 -0.236 0.000 1.282 8 G CA -1.048 43.930 45.100 -0.204 0.000 0.996 8 G HN 0.836 nan 8.290 nan 0.000 0.521 9 K N -1.020 119.162 120.400 -0.364 0.000 2.185 9 K HA 0.709 5.029 4.320 0.000 0.000 0.269 9 K C -1.284 175.096 176.600 -0.367 0.000 0.987 9 K CA -0.751 55.392 56.287 -0.240 0.000 0.865 9 K CB 1.785 34.193 32.500 -0.154 0.000 1.090 9 K HN 0.497 nan 8.250 nan 0.000 0.450 10 W N 0.718 121.992 121.300 -0.043 0.000 2.864 10 W HA 0.436 5.096 4.660 0.000 0.000 0.343 10 W C -0.399 176.194 176.519 0.124 0.000 1.109 10 W CA -0.692 56.681 57.345 0.047 0.000 1.192 10 W CB 2.583 32.062 29.460 0.031 0.000 1.426 10 W HN 0.534 nan 8.180 nan 0.000 0.529 11 T N 2.002 116.830 114.554 0.458 0.000 2.912 11 T HA 0.434 4.784 4.350 0.000 0.000 0.299 11 T C -0.711 174.098 174.700 0.182 0.000 1.052 11 T CA -0.666 61.600 62.100 0.276 0.000 0.996 11 T CB 0.562 69.503 68.868 0.122 0.000 1.070 11 T HN 0.482 nan 8.240 nan 0.000 0.465 12 N N 1.469 120.103 118.700 -0.111 0.000 2.518 12 N HA 0.313 5.054 4.740 0.000 0.000 0.284 12 N C 0.490 175.921 175.510 -0.132 0.000 1.230 12 N CA -0.506 52.309 53.050 -0.392 0.000 0.941 12 N CB 0.403 38.265 38.487 -1.041 0.000 1.219 12 N HN 0.692 nan 8.380 nan 0.000 0.560 13 D N -1.143 119.207 120.400 -0.083 0.000 2.384 13 D HA -0.111 4.530 4.640 0.000 0.000 0.222 13 D C 0.819 177.122 176.300 0.005 0.000 0.976 13 D CA 0.618 54.622 54.000 0.006 0.000 0.915 13 D CB -0.024 40.816 40.800 0.067 0.000 0.896 13 D HN 0.269 nan 8.370 nan 0.000 0.523 14 L N -0.591 120.620 121.223 -0.020 0.000 2.616 14 L HA 0.396 4.736 4.340 0.000 0.000 0.229 14 L C 1.795 178.667 176.870 0.003 0.000 1.110 14 L CA 0.883 55.725 54.840 0.003 0.000 0.884 14 L CB -0.002 42.069 42.059 0.020 0.000 1.115 14 L HN 0.383 nan 8.230 nan 0.000 0.481 15 G N -1.073 107.720 108.800 -0.011 0.000 2.141 15 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 15 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 15 G C 0.503 175.398 174.900 -0.008 0.000 0.982 15 G CA 0.410 45.508 45.100 -0.004 0.000 0.662 15 G HN 0.313 nan 8.290 nan 0.000 0.527 16 S N 0.065 115.757 115.700 -0.013 0.000 2.632 16 S HA 0.699 5.169 4.470 0.000 0.000 0.267 16 S C 0.152 174.708 174.600 -0.074 0.000 1.276 16 S CA -0.404 57.766 58.200 -0.050 0.000 0.998 16 S CB 1.127 64.323 63.200 -0.006 0.000 0.953 16 S HN 0.436 nan 8.310 nan 0.000 0.547 17 N N 1.040 119.625 118.700 -0.192 0.000 2.235 17 N HA 0.605 5.346 4.740 0.000 0.000 0.293 17 N C -1.076 174.299 175.510 -0.224 0.000 1.083 17 N CA -0.531 52.457 53.050 -0.103 0.000 0.801 17 N CB 1.717 40.176 38.487 -0.046 0.000 1.559 17 N HN 0.701 nan 8.380 nan 0.000 0.472 18 M N -1.299 118.264 119.600 -0.062 0.000 2.531 18 M HA 0.633 5.113 4.480 0.000 0.000 0.286 18 M C -1.154 175.152 176.300 0.010 0.000 1.232 18 M CA -0.579 54.679 55.300 -0.071 0.000 0.877 18 M CB 2.337 34.883 32.600 -0.091 0.000 1.726 18 M HN 0.077 nan 8.290 nan 0.000 0.463 19 T N 2.722 117.262 114.554 -0.024 0.000 2.824 19 T HA 0.709 5.059 4.350 0.000 0.000 0.282 19 T C -0.750 173.918 174.700 -0.053 0.000 0.993 19 T CA -0.458 61.629 62.100 -0.021 0.000 0.967 19 T CB 1.190 70.037 68.868 -0.033 0.000 0.960 19 T HN 0.573 nan 8.240 nan 0.000 0.441 20 I N 2.473 123.009 120.570 -0.057 0.000 2.404 20 I HA 0.512 4.682 4.170 0.000 0.000 0.293 20 I C 1.153 177.230 176.117 -0.066 0.000 0.992 20 I CA -0.518 60.712 61.300 -0.117 0.000 1.149 20 I CB 1.655 39.466 38.000 -0.316 0.000 1.315 20 I HN 0.712 nan 8.210 nan 0.000 0.446 21 G N 3.711 112.499 108.800 -0.019 0.000 2.516 21 G HA2 0.520 4.480 3.960 0.000 0.000 0.276 21 G HA3 0.520 4.480 3.960 0.000 0.000 0.276 21 G C -0.138 174.770 174.900 0.013 0.000 1.390 21 G CA -0.503 44.596 45.100 -0.001 0.000 1.050 21 G HN 0.778 nan 8.290 nan 0.000 0.519 22 A N -1.126 121.706 122.820 0.020 0.000 2.524 22 A HA 0.380 4.700 4.320 0.000 0.000 0.250 22 A C 0.334 177.957 177.584 0.066 0.000 1.078 22 A CA -0.067 51.984 52.037 0.025 0.000 0.761 22 A CB 0.346 19.355 19.000 0.015 0.000 1.012 22 A HN 1.372 nan 8.150 nan 0.000 0.500 23 V N 5.523 125.478 119.914 0.068 0.000 2.389 23 V HA 0.248 4.368 4.120 0.000 0.000 0.264 23 V C 0.448 176.584 176.094 0.069 0.000 1.049 23 V CA -0.638 61.734 62.300 0.120 0.000 0.932 23 V CB -0.227 31.670 31.823 0.124 0.000 1.011 23 V HN 1.111 nan 8.190 nan 0.000 0.475 24 N N 4.968 123.702 118.700 0.057 0.000 2.263 24 N HA 0.027 4.767 4.740 0.000 0.000 0.239 24 N C 1.333 176.858 175.510 0.025 0.000 1.317 24 N CA 0.434 53.501 53.050 0.028 0.000 0.909 24 N CB 0.220 38.713 38.487 0.011 0.000 1.171 24 N HN 0.643 nan 8.380 nan 0.000 0.492 25 S N -1.334 114.375 115.700 0.015 0.000 2.500 25 S HA -0.057 4.414 4.470 0.000 0.000 0.239 25 S C 1.066 175.673 174.600 0.013 0.000 0.989 25 S CA 0.492 58.701 58.200 0.014 0.000 0.951 25 S CB -0.323 62.883 63.200 0.009 0.000 0.759 25 S HN 0.626 nan 8.310 nan 0.000 0.523 26 R N -0.126 120.377 120.500 0.006 0.000 2.509 26 R HA 0.375 4.715 4.340 0.000 0.000 0.300 26 R C 1.237 177.530 176.300 -0.010 0.000 0.985 26 R CA 0.409 56.506 56.100 -0.004 0.000 1.092 26 R CB 0.544 30.834 30.300 -0.016 0.000 1.237 26 R HN 0.479 nan 8.270 nan 0.000 0.546 27 G N 0.874 109.683 108.800 0.016 0.000 2.157 27 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 27 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 27 G C -0.185 174.739 174.900 0.040 0.000 0.979 27 G CA -0.180 44.946 45.100 0.042 0.000 0.650 27 G HN 0.372 nan 8.290 nan 0.000 0.529 28 E N -0.475 119.712 120.200 -0.021 0.000 2.319 28 E HA 0.676 5.026 4.350 0.000 0.000 0.268 28 E C 0.017 176.599 176.600 -0.030 0.000 1.050 28 E CA -0.381 55.933 56.400 -0.143 0.000 0.878 28 E CB 0.691 30.309 29.700 -0.136 0.000 1.066 28 E HN 0.614 nan 8.360 nan 0.000 0.406 29 F N -1.801 118.118 119.950 -0.052 0.000 2.654 29 F HA 0.602 5.129 4.527 0.000 0.000 0.308 29 F C -0.721 175.026 175.800 -0.088 0.000 1.108 29 F CA -0.960 56.995 58.000 -0.074 0.000 0.957 29 F CB 1.245 40.183 39.000 -0.103 0.000 1.309 29 F HN 0.128 nan 8.300 nan 0.000 0.446 30 T N 0.568 115.213 114.554 0.152 0.000 2.932 30 T HA 0.894 5.244 4.350 0.000 0.000 0.289 30 T C -0.192 174.555 174.700 0.079 0.000 1.039 30 T CA -0.265 61.875 62.100 0.067 0.000 1.024 30 T CB 1.775 70.647 68.868 0.006 0.000 1.090 30 T HN 1.214 nan 8.240 nan 0.000 0.496 31 G N 0.456 109.264 108.800 0.012 0.000 2.650 31 G HA2 0.684 4.645 3.960 0.000 0.000 0.310 31 G HA3 0.684 4.645 3.960 0.000 0.000 0.310 31 G C -1.352 173.532 174.900 -0.027 0.000 1.270 31 G CA -0.605 44.477 45.100 -0.030 0.000 0.810 31 G HN 0.881 nan 8.290 nan 0.000 0.493 32 T N -2.513 112.029 114.554 -0.019 0.000 2.916 32 T HA 0.629 4.979 4.350 0.000 0.000 0.305 32 T C -1.833 172.910 174.700 0.072 0.000 1.119 32 T CA -0.523 61.593 62.100 0.027 0.000 1.008 32 T CB 2.321 71.204 68.868 0.025 0.000 1.129 32 T HN 0.697 nan 8.240 nan 0.000 0.480 33 Y N 1.865 122.159 120.300 -0.009 0.000 2.338 33 Y HA 0.634 5.184 4.550 0.000 0.000 0.333 33 Y C -1.098 174.896 175.900 0.156 0.000 0.968 33 Y CA -1.443 56.687 58.100 0.050 0.000 1.123 33 Y CB 0.976 39.441 38.460 0.008 0.000 1.165 33 Y HN 0.717 nan 8.280 nan 0.000 0.452 34 I N 4.646 125.177 120.570 -0.066 0.000 2.330 34 I HA 0.289 4.459 4.170 0.000 0.000 0.286 34 I C 0.190 176.307 176.117 -0.000 0.000 1.025 34 I CA -0.729 60.607 61.300 0.061 0.000 1.197 34 I CB 1.453 39.458 38.000 0.009 0.000 1.358 34 I HN 0.490 nan 8.210 nan 0.000 0.467 35 T N 4.328 119.087 114.554 0.342 0.000 2.814 35 T HA 0.392 4.742 4.350 0.000 0.000 0.297 35 T C 1.204 175.981 174.700 0.128 0.000 0.956 35 T CA -0.119 62.195 62.100 0.356 0.000 1.123 35 T CB 1.034 70.245 68.868 0.572 0.000 0.902 35 T HN 0.763 nan 8.240 nan 0.000 0.528 36 A N 4.499 127.363 122.820 0.073 0.000 2.209 36 A HA 0.396 4.717 4.320 0.000 0.000 0.212 36 A C 0.826 178.416 177.584 0.009 0.000 1.158 36 A CA 0.277 52.327 52.037 0.022 0.000 0.742 36 A CB 0.075 19.083 19.000 0.013 0.000 0.790 36 A HN 0.687 nan 8.150 nan 0.000 0.472 37 V N -2.127 117.800 119.914 0.022 0.000 3.120 37 V HA 0.746 4.866 4.120 0.000 0.000 0.303 37 V C -0.786 175.279 176.094 -0.047 0.000 1.238 37 V CA 0.075 62.367 62.300 -0.014 0.000 1.008 37 V CB 2.014 33.834 31.823 -0.005 0.000 1.064 37 V HN 0.983 nan 8.190 nan 0.000 0.434 38 A N 3.042 125.823 122.820 -0.066 0.000 2.511 38 A HA 0.520 4.840 4.320 0.000 0.000 0.293 38 A C 0.116 177.661 177.584 -0.065 0.000 1.098 38 A CA 0.164 52.146 52.037 -0.091 0.000 0.643 38 A CB 0.699 19.702 19.000 0.005 0.000 1.302 38 A HN 0.706 nan 8.150 nan 0.000 0.446 39 D N 0.346 120.705 120.400 -0.069 0.000 2.117 39 D HA -0.068 4.572 4.640 0.000 0.000 0.198 39 D C -0.375 175.915 176.300 -0.017 0.000 0.982 39 D CA 1.279 55.251 54.000 -0.047 0.000 0.828 39 D CB 0.016 40.778 40.800 -0.063 0.000 0.967 39 D HN 0.429 nan 8.370 nan 0.000 0.464 40 N N 1.145 119.852 118.700 0.012 0.000 2.706 40 N HA 0.182 4.922 4.740 0.000 0.000 0.240 40 N C -2.110 173.386 175.510 -0.022 0.000 1.039 40 N CA -1.352 51.703 53.050 0.008 0.000 0.888 40 N CB 1.776 40.283 38.487 0.034 0.000 1.128 40 N HN -0.045 nan 8.380 nan 0.000 0.512 41 P HA 0.027 nan 4.420 nan 0.000 0.233 41 P C 1.449 178.678 177.300 -0.118 0.000 1.167 41 P CA 0.490 63.534 63.100 -0.093 0.000 0.770 41 P CB 0.357 32.019 31.700 -0.064 0.000 0.837 42 G N 0.398 109.150 108.800 -0.080 0.000 2.462 42 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 42 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 42 G C 1.405 176.239 174.900 -0.109 0.000 1.121 42 G CA 0.632 45.687 45.100 -0.075 0.000 0.758 42 G HN 0.265 nan 8.290 nan 0.000 0.559 43 N N 0.078 118.689 118.700 -0.148 0.000 2.299 43 N HA 0.109 4.849 4.740 0.000 0.000 0.187 43 N C 0.710 175.910 175.510 -0.516 0.000 1.099 43 N CA -0.226 52.722 53.050 -0.170 0.000 0.867 43 N CB 0.521 39.032 38.487 0.040 0.000 0.974 43 N HN 0.273 nan 8.380 nan 0.000 0.477 44 I N 2.268 122.370 120.570 -0.780 0.000 2.906 44 I HA -0.156 4.015 4.170 0.000 0.000 0.301 44 I C 0.676 176.422 176.117 -0.619 0.000 1.221 44 I CA 0.760 61.349 61.300 -1.184 0.000 1.435 44 I CB -0.000 37.645 38.000 -0.591 0.000 1.345 44 I HN 0.091 nan 8.210 nan 0.000 0.558 45 T N 4.499 118.768 114.554 -0.473 0.000 2.896 45 T HA 0.408 4.758 4.350 0.000 0.000 0.297 45 T C -0.273 174.568 174.700 0.236 0.000 1.108 45 T CA -1.050 61.065 62.100 0.026 0.000 1.004 45 T CB 1.554 70.515 68.868 0.155 0.000 1.159 45 T HN 0.392 nan 8.240 nan 0.000 0.499 46 L N 2.414 123.740 121.223 0.171 0.000 2.601 46 L HA 0.240 4.580 4.340 0.000 0.000 0.277 46 L C -0.149 176.864 176.870 0.239 0.000 1.219 46 L CA 0.580 55.532 54.840 0.188 0.000 0.915 46 L CB 0.439 42.562 42.059 0.106 0.000 1.160 46 L HN 0.874 nan 8.230 nan 0.000 0.494 47 S N 6.100 121.965 115.700 0.276 0.000 2.532 47 S HA 0.616 5.086 4.470 0.000 0.000 0.301 47 S C -2.383 172.258 174.600 0.068 0.000 1.083 47 S CA -1.036 57.276 58.200 0.188 0.000 1.025 47 S CB 2.208 65.542 63.200 0.224 0.000 1.056 47 S HN 0.525 nan 8.310 nan 0.000 0.494 48 P HA 0.423 nan 4.420 nan 0.000 0.276 48 P C -1.201 176.045 177.300 -0.090 0.000 1.244 48 P CA -0.578 62.500 63.100 -0.036 0.000 0.801 48 P CB 0.696 32.376 31.700 -0.034 0.000 1.006 49 L N 2.035 123.218 121.223 -0.067 0.000 2.543 49 L HA 0.531 4.871 4.340 0.000 0.000 0.265 49 L C -1.975 174.863 176.870 -0.054 0.000 0.945 49 L CA -0.849 53.950 54.840 -0.069 0.000 0.869 49 L CB 1.285 43.266 42.059 -0.130 0.000 1.294 49 L HN 0.191 nan 8.230 nan 0.000 0.405 50 L N 4.064 125.267 121.223 -0.033 0.000 2.371 50 L HA 1.103 5.443 4.340 0.000 0.000 0.262 50 L C 0.085 176.871 176.870 -0.139 0.000 1.006 50 L CA -0.307 54.462 54.840 -0.120 0.000 0.818 50 L CB 1.831 43.808 42.059 -0.136 0.000 1.354 50 L HN 0.686 nan 8.230 nan 0.000 0.415 51 G N 0.677 109.152 108.800 -0.543 0.000 2.495 51 G HA2 0.717 4.677 3.960 0.000 0.000 0.294 51 G HA3 0.717 4.677 3.960 0.000 0.000 0.294 51 G C -1.916 172.431 174.900 -0.922 0.000 1.397 51 G CA -0.704 44.082 45.100 -0.524 0.000 0.790 51 G HN 0.536 nan 8.290 nan 0.000 0.486 52 I N 0.439 120.794 120.570 -0.357 0.000 2.498 52 I HA 0.475 4.645 4.170 0.000 0.000 0.290 52 I C -0.103 176.097 176.117 0.138 0.000 1.032 52 I CA -0.711 60.474 61.300 -0.191 0.000 1.073 52 I CB 2.189 40.102 38.000 -0.144 0.000 1.251 52 I HN 0.588 nan 8.210 nan 0.000 0.426 53 Q N 4.945 124.892 119.800 0.246 0.000 2.248 53 Q HA 0.410 4.750 4.340 0.000 0.000 0.263 53 Q C -0.836 175.205 176.000 0.068 0.000 1.007 53 Q CA -0.634 55.346 55.803 0.295 0.000 0.877 53 Q CB 1.639 30.573 28.738 0.327 0.000 1.315 53 Q HN 0.581 nan 8.270 nan 0.000 0.454 60 S N 1.104 116.815 115.700 0.018 0.000 2.461 60 S HA 0.042 4.513 4.470 0.000 0.000 0.228 60 S C 0.567 175.176 174.600 0.016 0.000 1.005 60 S CA 1.066 59.280 58.200 0.024 0.000 0.942 60 S CB -0.036 63.180 63.200 0.027 0.000 0.776 60 S HN 0.676 nan 8.310 nan 0.000 0.514 61 Q N 2.245 122.035 119.800 -0.016 0.000 2.674 61 Q HA 0.419 4.759 4.340 0.000 0.000 0.249 61 Q C -2.852 173.082 176.000 -0.111 0.000 1.011 61 Q CA -1.988 53.764 55.803 -0.084 0.000 0.734 61 Q CB 2.113 30.773 28.738 -0.130 0.000 1.201 61 Q HN 0.367 nan 8.270 nan 0.000 0.498 62 P HA 0.213 nan 4.420 nan 0.000 0.282 62 P C -0.325 177.047 177.300 0.119 0.000 1.259 62 P CA -0.330 62.809 63.100 0.065 0.000 0.826 62 P CB 1.468 33.265 31.700 0.161 0.000 1.064 63 T N 1.502 116.144 114.554 0.146 0.000 2.918 63 T HA 0.682 5.032 4.350 0.000 0.000 0.283 63 T C -0.302 174.613 174.700 0.358 0.000 1.001 63 T CA 0.127 62.301 62.100 0.124 0.000 1.041 63 T CB -0.083 68.815 68.868 0.051 0.000 1.028 63 T HN 0.451 nan 8.240 nan 0.000 0.511 64 F N -1.481 118.559 119.950 0.151 0.000 2.773 64 F HA 0.773 5.300 4.527 0.000 0.000 0.314 64 F C -0.522 175.376 175.800 0.164 0.000 1.160 64 F CA -1.245 56.858 58.000 0.172 0.000 0.920 64 F CB 1.004 40.121 39.000 0.195 0.000 1.323 64 F HN 0.791 nan 8.300 nan 0.000 0.457 65 G N 0.633 109.684 108.800 0.418 0.000 2.733 65 G HA2 0.714 4.675 3.960 0.000 0.000 0.297 65 G HA3 0.714 4.675 3.960 0.000 0.000 0.297 65 G C -2.239 172.900 174.900 0.398 0.000 1.422 65 G CA -0.757 44.502 45.100 0.265 0.000 0.942 65 G HN 1.379 nan 8.290 nan 0.000 0.510 66 F N -1.075 119.017 119.950 0.236 0.000 2.686 66 F HA 0.856 5.383 4.527 0.000 0.000 0.311 66 F C -0.603 175.263 175.800 0.111 0.000 1.128 66 F CA -1.222 56.852 58.000 0.122 0.000 0.946 66 F CB 1.428 40.532 39.000 0.174 0.000 1.336 66 F HN 0.462 nan 8.300 nan 0.000 0.457 67 T N 1.966 116.669 114.554 0.248 0.000 2.859 67 T HA 0.678 5.028 4.350 0.000 0.000 0.281 67 T C -1.003 173.759 174.700 0.104 0.000 1.005 67 T CA -0.630 61.526 62.100 0.094 0.000 1.025 67 T CB 1.770 70.642 68.868 0.007 0.000 0.977 67 T HN 0.582 nan 8.240 nan 0.000 0.458 68 V N 3.809 123.663 119.914 -0.100 0.000 2.444 68 V HA 0.452 4.572 4.120 0.000 0.000 0.294 68 V C -0.023 175.664 176.094 -0.679 0.000 1.022 68 V CA -1.060 60.984 62.300 -0.426 0.000 0.850 68 V CB 1.623 32.978 31.823 -0.780 0.000 0.992 68 V HN 0.845 nan 8.190 nan 0.000 0.426 69 N N 4.616 123.003 118.700 -0.522 0.000 2.546 69 N HA 0.211 4.952 4.740 0.000 0.000 0.238 69 N C -0.788 174.484 175.510 -0.397 0.000 0.984 69 N CA -0.507 52.300 53.050 -0.406 0.000 0.935 69 N CB 0.762 39.139 38.487 -0.185 0.000 1.122 69 N HN 0.660 nan 8.380 nan 0.000 0.510 70 W N 3.979 125.183 121.300 -0.161 0.000 2.322 70 W HA 0.166 4.827 4.660 0.001 0.000 0.328 70 W C 1.501 177.848 176.519 -0.287 0.000 1.395 70 W CA -0.820 56.330 57.345 -0.326 0.000 1.267 70 W CB 0.629 29.706 29.460 -0.639 0.000 1.259 70 W HN 0.225 nan 8.180 nan 0.000 0.560 71 K N 2.648 123.089 120.400 0.068 0.000 2.418 71 K HA 0.005 4.326 4.320 0.000 0.000 0.195 71 K C 1.047 177.737 176.600 0.151 0.000 1.035 71 K CA 0.539 56.894 56.287 0.114 0.000 1.003 71 K CB -0.281 32.322 32.500 0.172 0.000 0.793 71 K HN 0.639 nan 8.250 nan 0.000 0.494 72 F N -0.724 119.320 119.950 0.156 0.000 2.695 72 F HA 0.306 4.833 4.527 0.000 0.000 0.303 72 F C 0.680 176.520 175.800 0.067 0.000 1.091 72 F CA -0.831 57.225 58.000 0.093 0.000 1.300 72 F CB -0.090 38.956 39.000 0.078 0.000 1.071 72 F HN -0.155 nan 8.300 nan 0.000 0.578 73 S N -0.613 114.964 115.700 -0.205 0.000 2.819 73 S HA 0.415 4.885 4.470 0.000 0.000 0.299 73 S C -0.012 174.540 174.600 -0.079 0.000 1.192 73 S CA -0.715 57.400 58.200 -0.143 0.000 0.847 73 S CB 1.360 64.393 63.200 -0.278 0.000 1.224 73 S HN 0.206 nan 8.310 nan 0.000 0.537 74 E N 0.367 120.536 120.200 -0.052 0.000 2.481 74 E HA 0.292 4.643 4.350 0.000 0.000 0.198 74 E C -0.161 176.444 176.600 0.008 0.000 1.027 74 E CA -0.126 56.264 56.400 -0.017 0.000 0.900 74 E CB 0.726 30.416 29.700 -0.016 0.000 0.993 74 E HN 0.447 nan 8.360 nan 0.000 0.482 75 S N 0.403 116.120 115.700 0.029 0.000 2.693 75 S HA 0.425 4.896 4.470 0.000 0.000 0.276 75 S C 0.091 174.874 174.600 0.304 0.000 1.192 75 S CA -0.412 57.847 58.200 0.100 0.000 0.994 75 S CB 1.745 64.942 63.200 -0.005 0.000 1.012 75 S HN -0.051 nan 8.310 nan 0.000 0.550 76 T N 1.659 116.349 114.554 0.226 0.000 2.900 76 T HA 0.623 4.973 4.350 0.000 0.000 0.295 76 T C -0.862 173.962 174.700 0.208 0.000 1.044 76 T CA -0.586 61.593 62.100 0.132 0.000 0.995 76 T CB 1.772 70.645 68.868 0.008 0.000 1.072 76 T HN 0.515 nan 8.240 nan 0.000 0.473 77 T N 1.946 116.569 114.554 0.116 0.000 2.861 77 T HA 0.689 5.039 4.350 0.000 0.000 0.287 77 T C -0.328 174.353 174.700 -0.033 0.000 1.003 77 T CA -0.752 61.393 62.100 0.075 0.000 0.977 77 T CB 1.416 70.389 68.868 0.176 0.000 0.996 77 T HN 0.642 nan 8.240 nan 0.000 0.448 78 V N 0.206 120.071 119.914 -0.081 0.000 2.680 78 V HA 0.889 5.009 4.120 0.000 0.000 0.309 78 V C -1.420 174.539 176.094 -0.224 0.000 1.052 78 V CA -1.048 61.201 62.300 -0.086 0.000 0.908 78 V CB 1.320 33.111 31.823 -0.053 0.000 1.001 78 V HN 0.727 nan 8.190 nan 0.000 0.431 79 F N 1.496 121.199 119.950 -0.411 0.000 2.520 79 F HA 0.853 5.381 4.527 0.000 0.000 0.322 79 F C 0.545 176.151 175.800 -0.325 0.000 1.103 79 F CA -0.224 57.545 58.000 -0.384 0.000 0.926 79 F CB 2.656 41.121 39.000 -0.892 0.000 1.154 79 F HN 0.824 nan 8.300 nan 0.000 0.453 80 T N -0.352 114.175 114.554 -0.044 0.000 2.896 80 T HA 0.956 5.306 4.350 0.000 0.000 0.297 80 T C -0.251 174.277 174.700 -0.288 0.000 1.108 80 T CA -0.882 61.093 62.100 -0.208 0.000 1.004 80 T CB 2.123 70.887 68.868 -0.173 0.000 1.159 80 T HN 0.964 nan 8.240 nan 0.000 0.499 81 G N -0.258 108.096 108.800 -0.743 0.000 2.450 81 G HA2 0.577 4.537 3.960 0.000 0.000 0.273 81 G HA3 0.577 4.537 3.960 0.000 0.000 0.273 81 G C -2.189 172.258 174.900 -0.754 0.000 1.221 81 G CA -0.676 44.092 45.100 -0.553 0.000 0.900 81 G HN 0.853 nan 8.290 nan 0.000 0.483 82 Q N -1.334 118.310 119.800 -0.261 0.000 2.353 82 Q HA 0.495 4.836 4.340 0.000 0.000 0.275 82 Q C -1.531 174.539 176.000 0.117 0.000 1.029 82 Q CA -0.710 55.028 55.803 -0.108 0.000 0.848 82 Q CB 2.523 31.060 28.738 -0.336 0.000 1.390 82 Q HN 0.837 nan 8.270 nan 0.000 0.401 83 c N 4.771 123.447 118.600 0.127 0.000 2.373 83 c HA 0.624 5.194 4.570 0.000 0.000 0.354 83 c C -0.769 173.247 174.090 -0.123 0.000 1.249 83 c CA -0.278 56.093 56.329 0.071 0.000 1.784 83 c CB -1.296 41.245 42.510 0.051 0.000 2.408 83 c HN 0.688 nan 8.230 nan 0.000 0.542 84 F N 5.217 125.260 119.950 0.154 0.000 2.509 84 F HA 0.707 5.234 4.527 0.000 0.000 0.334 84 F C 0.752 176.622 175.800 0.118 0.000 1.060 84 F CA -0.703 57.369 58.000 0.119 0.000 0.997 84 F CB 0.852 39.914 39.000 0.104 0.000 1.271 84 F HN 0.352 nan 8.300 nan 0.000 0.488 88 N N 1.927 120.652 118.700 0.043 0.000 2.627 88 N HA 0.077 4.817 4.740 0.000 0.000 0.196 88 N C 0.950 176.484 175.510 0.041 0.000 1.268 88 N CA 0.716 53.789 53.050 0.038 0.000 0.904 88 N CB 0.106 38.615 38.487 0.036 0.000 1.016 88 N HN 0.466 nan 8.380 nan 0.000 0.448 89 G N 1.245 110.075 108.800 0.050 0.000 2.189 89 G HA2 -0.374 3.586 3.960 0.000 0.000 0.267 89 G HA3 -0.374 3.586 3.960 0.000 0.000 0.267 89 G C 0.108 175.045 174.900 0.062 0.000 0.975 89 G CA 0.887 46.018 45.100 0.052 0.000 0.644 89 G HN 0.549 nan 8.290 nan 0.000 0.537 90 K N 0.707 121.150 120.400 0.072 0.000 2.130 90 K HA 0.724 5.045 4.320 0.000 0.000 0.268 90 K C 0.047 176.728 176.600 0.136 0.000 0.983 90 K CA -0.785 55.552 56.287 0.084 0.000 0.893 90 K CB 1.540 34.082 32.500 0.071 0.000 1.066 90 K HN 0.304 nan 8.250 nan 0.000 0.450 91 E N 0.994 121.292 120.200 0.163 0.000 2.349 91 E HA 0.389 4.739 4.350 0.000 0.000 0.265 91 E C -1.012 175.800 176.600 0.354 0.000 1.064 91 E CA -0.915 55.643 56.400 0.262 0.000 0.886 91 E CB 1.686 31.573 29.700 0.312 0.000 1.036 91 E HN 0.361 nan 8.360 nan 0.000 0.413 92 V N 3.314 123.455 119.914 0.378 0.000 2.924 92 V HA 0.313 4.433 4.120 0.000 0.000 0.300 92 V C -1.952 174.350 176.094 0.347 0.000 1.227 92 V CA -0.680 61.848 62.300 0.379 0.000 0.954 92 V CB 1.434 33.435 31.823 0.297 0.000 1.055 92 V HN 0.531 nan 8.190 nan 0.000 0.429 93 L N 6.936 128.340 121.223 0.302 0.000 2.277 93 L HA 0.592 4.933 4.340 0.000 0.000 0.284 93 L C -0.026 177.115 176.870 0.452 0.000 1.028 93 L CA -0.652 54.382 54.840 0.323 0.000 0.835 93 L CB 1.345 43.458 42.059 0.091 0.000 1.215 93 L HN 0.443 nan 8.230 nan 0.000 0.425 94 K N 3.449 124.112 120.400 0.439 0.000 2.284 94 K HA 0.371 4.692 4.320 0.000 0.000 0.287 94 K C 0.142 176.936 176.600 0.323 0.000 1.081 94 K CA -0.155 56.353 56.287 0.369 0.000 0.910 94 K CB 1.277 33.978 32.500 0.334 0.000 1.088 94 K HN 0.656 nan 8.250 nan 0.000 0.478 95 T N 0.017 114.803 114.554 0.387 0.000 2.916 95 T HA 0.712 5.062 4.350 0.000 0.000 0.292 95 T C 0.133 175.010 174.700 0.295 0.000 1.064 95 T CA -1.005 61.304 62.100 0.348 0.000 1.011 95 T CB 1.665 70.903 68.868 0.617 0.000 1.152 95 T HN 0.324 nan 8.240 nan 0.000 0.510 96 M N 1.510 121.206 119.600 0.160 0.000 2.644 96 M HA 0.628 5.109 4.480 0.000 0.000 0.304 96 M C -1.311 174.966 176.300 -0.039 0.000 1.215 96 M CA -0.765 54.537 55.300 0.003 0.000 0.871 96 M CB 2.739 35.297 32.600 -0.070 0.000 1.740 96 M HN 0.906 nan 8.290 nan 0.000 0.464 97 W N 1.032 122.200 121.300 -0.219 0.000 3.062 97 W HA 0.783 5.443 4.660 0.000 0.000 0.336 97 W C -2.767 173.581 176.519 -0.286 0.000 1.224 97 W CA -0.960 56.116 57.345 -0.449 0.000 1.159 97 W CB 1.098 29.963 29.460 -0.991 0.000 1.454 97 W HN 0.529 nan 8.180 nan 0.000 0.569 98 L N 3.116 124.470 121.223 0.217 0.000 2.409 98 L HA 0.397 4.737 4.340 0.000 0.000 0.272 98 L C -1.003 176.035 176.870 0.281 0.000 0.980 98 L CA -1.012 53.965 54.840 0.229 0.000 0.826 98 L CB 1.996 44.086 42.059 0.051 0.000 1.268 98 L HN 0.267 nan 8.230 nan 0.000 0.407 99 L N 4.390 125.837 121.223 0.373 0.000 2.276 99 L HA 0.499 4.839 4.340 0.000 0.000 0.286 99 L C -0.238 176.693 176.870 0.102 0.000 1.024 99 L CA -0.330 54.608 54.840 0.164 0.000 0.826 99 L CB 1.121 43.204 42.059 0.040 0.000 1.211 99 L HN 0.543 nan 8.230 nan 0.000 0.422 100 R N 3.393 123.935 120.500 0.069 0.000 2.229 100 R HA 0.616 4.957 4.340 0.000 0.000 0.332 100 R C -0.545 175.760 176.300 0.009 0.000 0.989 100 R CA -0.002 56.116 56.100 0.029 0.000 0.842 100 R CB 0.791 31.105 30.300 0.023 0.000 1.119 100 R HN 0.778 nan 8.270 nan 0.000 0.456 101 S N 1.573 117.258 115.700 -0.025 0.000 2.686 101 S HA 0.363 4.834 4.470 0.000 0.000 0.270 101 S C -0.560 174.013 174.600 -0.044 0.000 1.194 101 S CA -0.666 57.506 58.200 -0.046 0.000 0.990 101 S CB 1.288 64.445 63.200 -0.072 0.000 1.029 101 S HN 0.653 nan 8.310 nan 0.000 0.560 102 S N 0.981 116.653 115.700 -0.047 0.000 2.449 102 S HA 0.624 5.094 4.470 0.000 0.000 0.310 102 S C -0.606 173.963 174.600 -0.052 0.000 1.096 102 S CA -0.762 57.414 58.200 -0.040 0.000 1.095 102 S CB -0.010 63.174 63.200 -0.027 0.000 1.007 102 S HN 0.602 nan 8.310 nan 0.000 0.474 103 V N 3.330 123.212 119.914 -0.054 0.000 2.919 103 V HA 0.648 4.768 4.120 0.000 0.000 0.316 103 V C 0.418 176.493 176.094 -0.032 0.000 1.077 103 V CA -0.935 61.331 62.300 -0.057 0.000 0.977 103 V CB 1.781 33.550 31.823 -0.090 0.000 1.039 103 V HN 0.830 nan 8.190 nan 0.000 0.441 104 N N 0.850 119.537 118.700 -0.022 0.000 2.392 104 N HA 0.105 4.845 4.740 0.000 0.000 0.177 104 N C -0.258 175.252 175.510 -0.000 0.000 1.066 104 N CA 0.643 53.688 53.050 -0.009 0.000 0.895 104 N CB 0.473 38.957 38.487 -0.005 0.000 0.988 104 N HN 0.968 nan 8.380 nan 0.000 0.457 105 D N -0.555 119.847 120.400 0.003 0.000 2.601 105 D HA 0.276 4.917 4.640 0.000 0.000 0.230 105 D C 0.818 177.131 176.300 0.022 0.000 1.106 105 D CA -0.675 53.335 54.000 0.017 0.000 0.873 105 D CB 2.042 42.860 40.800 0.029 0.000 1.515 105 D HN -0.194 nan 8.370 nan 0.000 0.468 106 I N 2.186 122.774 120.570 0.029 0.000 2.226 106 I HA -0.015 4.156 4.170 0.000 0.000 0.245 106 I C 1.870 178.031 176.117 0.072 0.000 1.100 106 I CA 1.637 62.960 61.300 0.038 0.000 1.374 106 I CB -0.068 37.951 38.000 0.033 0.000 1.057 106 I HN 0.636 nan 8.210 nan 0.000 0.413 107 G N -0.493 108.360 108.800 0.089 0.000 2.653 107 G HA2 -0.176 3.784 3.960 0.000 0.000 0.212 107 G HA3 -0.176 3.784 3.960 0.000 0.000 0.212 107 G C 0.886 175.942 174.900 0.260 0.000 1.138 107 G CA 0.584 45.772 45.100 0.146 0.000 0.782 107 G HN 0.390 nan 8.290 nan 0.000 0.535 108 D N -0.358 120.136 120.400 0.157 0.000 2.398 108 D HA 0.037 4.678 4.640 0.000 0.000 0.210 108 D C 1.547 177.749 176.300 -0.163 0.000 1.094 108 D CA -0.062 53.967 54.000 0.049 0.000 0.839 108 D CB 0.391 41.174 40.800 -0.029 0.000 0.963 108 D HN 0.230 nan 8.370 nan 0.000 0.506 109 D N 0.953 121.357 120.400 0.006 0.000 2.133 109 D HA -0.192 4.449 4.640 0.000 0.000 0.195 109 D C 2.112 178.371 176.300 -0.069 0.000 0.997 109 D CA 1.156 55.139 54.000 -0.028 0.000 0.840 109 D CB -0.154 40.674 40.800 0.047 0.000 0.947 109 D HN 0.331 nan 8.370 nan 0.000 0.452 110 W N 1.775 123.076 121.300 0.002 0.000 2.321 110 W HA -0.249 4.412 4.660 0.000 0.000 0.285 110 W C 1.045 177.565 176.519 0.002 0.000 1.213 110 W CA 1.377 58.722 57.345 0.001 0.000 1.205 110 W CB -0.945 28.514 29.460 -0.000 0.000 1.134 110 W HN 0.239 nan 8.180 nan 0.000 0.549 111 K N 0.176 120.021 120.400 -0.926 0.000 2.399 111 K HA 0.583 4.903 4.320 0.000 0.000 0.204 111 K C 1.443 177.779 176.600 -0.440 0.000 1.023 111 K CA 0.618 56.350 56.287 -0.925 0.000 1.127 111 K CB 0.191 31.642 32.500 -1.748 0.000 0.856 111 K HN -0.062 nan 8.250 nan 0.000 0.514 112 A N 0.574 123.226 122.820 -0.280 0.000 2.308 112 A HA 0.163 4.483 4.320 0.000 0.000 0.217 112 A C 0.073 177.606 177.584 -0.084 0.000 1.216 112 A CA 0.009 51.947 52.037 -0.166 0.000 0.864 112 A CB 0.118 19.042 19.000 -0.128 0.000 0.902 112 A HN 0.245 nan 8.150 nan 0.000 0.499 113 T N 0.343 114.859 114.554 -0.064 0.000 2.812 113 T HA 0.542 4.892 4.350 0.000 0.000 0.282 113 T C -0.441 174.266 174.700 0.011 0.000 0.990 113 T CA -0.384 61.711 62.100 -0.009 0.000 0.960 113 T CB 1.577 70.445 68.868 0.000 0.000 0.948 113 T HN 0.326 nan 8.240 nan 0.000 0.438 114 R N 1.405 121.948 120.500 0.071 0.000 2.532 114 R HA 0.768 5.108 4.340 0.000 0.000 0.295 114 R C -1.038 175.316 176.300 0.090 0.000 0.968 114 R CA -0.585 55.581 56.100 0.110 0.000 0.916 114 R CB 1.632 32.066 30.300 0.224 0.000 1.124 114 R HN 0.445 nan 8.270 nan 0.000 0.463 115 V N 2.532 122.349 119.914 -0.163 0.000 2.680 115 V HA 0.954 5.075 4.120 0.000 0.000 0.309 115 V C -0.444 175.028 176.094 -1.037 0.000 1.052 115 V CA 0.000 62.000 62.300 -0.500 0.000 0.908 115 V CB 1.725 33.381 31.823 -0.278 0.000 1.001 115 V HN 0.897 nan 8.190 nan 0.000 0.431 116 G N 4.075 111.788 108.800 -1.810 0.000 2.606 116 G HA2 0.594 4.554 3.960 0.000 0.000 0.300 116 G HA3 0.594 4.554 3.960 0.000 0.000 0.300 116 G C -1.782 172.367 174.900 -1.252 0.000 1.360 116 G CA -0.182 43.933 45.100 -1.642 0.000 0.783 116 G HN 1.203 nan 8.290 nan 0.000 0.484 117 Y N -1.228 118.744 120.300 -0.547 0.000 2.659 117 Y HA 0.860 5.411 4.550 0.000 0.000 0.333 117 Y C -0.396 175.656 175.900 0.253 0.000 1.064 117 Y CA -1.531 56.483 58.100 -0.142 0.000 1.141 117 Y CB 1.673 40.099 38.460 -0.056 0.000 1.316 117 Y HN 0.609 nan 8.280 nan 0.000 0.509 118 N N -0.136 118.881 118.700 0.529 0.000 2.636 118 N HA 0.534 5.275 4.740 0.000 0.000 0.261 118 N C -2.149 173.609 175.510 0.413 0.000 1.195 118 N CA -0.693 52.612 53.050 0.424 0.000 0.902 118 N CB 2.388 41.176 38.487 0.501 0.000 1.627 118 N HN 0.638 nan 8.380 nan 0.000 0.491 119 I N 2.321 123.018 120.570 0.212 0.000 2.420 119 I HA 0.397 4.567 4.170 0.000 0.000 0.282 119 I C -0.957 175.220 176.117 0.099 0.000 1.019 119 I CA -0.439 61.002 61.300 0.235 0.000 1.130 119 I CB 0.589 38.718 38.000 0.215 0.000 1.262 119 I HN 0.293 nan 8.210 nan 0.000 0.454 120 F N 3.327 123.428 119.950 0.252 0.000 2.378 120 F HA 0.635 5.162 4.527 0.000 0.000 0.325 120 F C 0.777 176.783 175.800 0.343 0.000 1.097 120 F CA -0.324 57.825 58.000 0.249 0.000 1.079 120 F CB 1.830 40.894 39.000 0.106 0.000 1.240 120 F HN 0.241 nan 8.300 nan 0.000 0.519 121 T N 2.069 117.036 114.554 0.690 0.000 3.291 121 T HA 0.253 4.603 4.350 0.000 0.000 0.344 121 T C -0.661 174.286 174.700 0.412 0.000 1.293 121 T CA -0.871 61.562 62.100 0.556 0.000 1.108 121 T CB 0.763 69.806 68.868 0.293 0.000 1.231 121 T HN 0.463 nan 8.240 nan 0.000 0.474 122 R N 2.466 123.006 120.500 0.068 0.000 2.678 122 R HA 0.167 4.507 4.340 0.000 0.000 0.264 122 R C -0.137 176.078 176.300 -0.142 0.000 0.995 122 R CA -0.045 55.831 56.100 -0.373 0.000 1.098 122 R CB 0.179 30.202 30.300 -0.461 0.000 0.949 122 R HN 0.351 nan 8.270 nan 0.000 0.422 123 L N 0.000 121.112 121.223 -0.185 0.000 2.949 123 L HA 0.000 4.340 4.340 0.000 0.000 0.249 123 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 123 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502