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 3ciq_1_L DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.332 176.300 0.053 0.000 1.140 0 M CA 0.000 55.362 55.300 0.104 0.000 0.988 0 M CB 0.000 32.661 32.600 0.102 0.000 1.302 1 I N -0.858 119.744 120.570 0.054 0.000 3.042 1 I HA 0.837 5.007 4.170 0.000 0.000 0.310 1 I C -1.186 174.941 176.117 0.018 0.000 1.117 1 I CA -0.847 60.412 61.300 -0.069 0.000 1.003 1 I CB 2.156 39.982 38.000 -0.290 0.000 1.228 1 I HN 0.084 nan 8.210 nan 0.000 0.443 2 Q N 2.437 122.241 119.800 0.006 0.000 2.274 2 Q HA 0.587 4.927 4.340 0.000 0.000 0.268 2 Q C -1.615 174.457 176.000 0.120 0.000 1.015 2 Q CA -0.519 55.370 55.803 0.144 0.000 0.775 2 Q CB 1.787 30.608 28.738 0.138 0.000 1.256 2 Q HN 0.574 nan 8.270 nan 0.000 0.442 3 R N 1.117 121.752 120.500 0.226 0.000 2.698 3 R HA 0.442 4.782 4.340 0.000 0.000 0.275 3 R C -0.862 175.555 176.300 0.196 0.000 1.001 3 R CA -0.851 55.370 56.100 0.203 0.000 0.896 3 R CB 1.700 32.156 30.300 0.260 0.000 1.218 3 R HN 0.736 nan 8.270 nan 0.000 0.462 4 T N 3.396 118.029 114.554 0.132 0.000 2.831 4 T HA 0.131 4.481 4.350 0.000 0.000 0.291 4 T C -1.776 172.937 174.700 0.021 0.000 0.981 4 T CA -0.752 61.397 62.100 0.081 0.000 1.174 4 T CB 0.109 69.021 68.868 0.073 0.000 0.929 4 T HN 0.250 nan 8.240 nan 0.000 0.532 5 P HA 0.195 nan 4.420 nan 0.000 0.267 5 P C -0.500 176.763 177.300 -0.062 0.000 1.200 5 P CA -0.274 62.748 63.100 -0.130 0.000 0.772 5 P CB 0.489 32.087 31.700 -0.171 0.000 0.855 6 K N 2.470 122.821 120.400 -0.081 0.000 2.130 6 K HA 0.529 4.849 4.320 0.000 0.000 0.268 6 K C 0.073 176.690 176.600 0.028 0.000 0.983 6 K CA -0.616 55.663 56.287 -0.012 0.000 0.893 6 K CB 1.016 33.513 32.500 -0.007 0.000 1.066 6 K HN 0.465 nan 8.250 nan 0.000 0.450 7 I N 3.057 123.668 120.570 0.068 0.000 2.478 7 I HA 0.127 4.297 4.170 0.000 0.000 0.287 7 I C -0.378 175.825 176.117 0.143 0.000 1.042 7 I CA -0.761 60.599 61.300 0.099 0.000 1.067 7 I CB 1.873 39.913 38.000 0.067 0.000 1.233 7 I HN 0.140 nan 8.210 nan 0.000 0.431 8 Q N 6.192 126.118 119.800 0.210 0.000 2.322 8 Q HA 0.557 4.897 4.340 0.000 0.000 0.265 8 Q C -0.891 175.224 176.000 0.191 0.000 0.985 8 Q CA -0.745 55.204 55.803 0.242 0.000 0.849 8 Q CB 2.942 31.876 28.738 0.327 0.000 1.274 8 Q HN 0.393 nan 8.270 nan 0.000 0.449 9 V N 4.569 124.606 119.914 0.205 0.000 2.378 9 V HA 0.553 4.673 4.120 0.000 0.000 0.288 9 V C -0.858 175.425 176.094 0.316 0.000 1.016 9 V CA -0.828 61.556 62.300 0.138 0.000 0.840 9 V CB 0.053 31.975 31.823 0.165 0.000 0.994 9 V HN 0.732 nan 8.190 nan 0.000 0.431 10 Y N 1.843 122.235 120.300 0.152 0.000 2.625 10 Y HA 0.816 5.366 4.550 0.000 0.000 0.338 10 Y C -0.056 175.874 175.900 0.050 0.000 1.123 10 Y CA -1.234 56.999 58.100 0.221 0.000 1.046 10 Y CB 1.352 39.911 38.460 0.165 0.000 1.299 10 Y HN 0.512 nan 8.280 nan 0.000 0.464 11 S N 0.960 116.891 115.700 0.384 0.000 2.554 11 S HA 0.357 4.827 4.470 0.000 0.000 0.278 11 S C 0.832 175.613 174.600 0.300 0.000 1.242 11 S CA -0.557 57.772 58.200 0.216 0.000 1.051 11 S CB 1.975 65.401 63.200 0.377 0.000 0.986 11 S HN 0.958 nan 8.310 nan 0.000 0.502 12 R N 1.571 122.181 120.500 0.183 0.000 2.097 12 R HA -0.004 4.336 4.340 0.000 0.000 0.236 12 R C -0.393 175.781 176.300 -0.210 0.000 1.135 12 R CA 1.583 57.660 56.100 -0.038 0.000 0.934 12 R CB -0.466 29.779 30.300 -0.092 0.000 0.846 12 R HN 0.708 nan 8.270 nan 0.000 0.431 13 F N 0.555 120.625 119.950 0.200 0.000 2.483 13 F HA 0.452 4.979 4.527 0.000 0.000 0.329 13 F C -1.747 174.167 175.800 0.190 0.000 1.064 13 F CA -2.984 55.110 58.000 0.156 0.000 0.986 13 F CB 1.181 40.254 39.000 0.123 0.000 1.218 13 F HN 0.031 nan 8.300 nan 0.000 0.484 14 P HA 0.042 nan 4.420 nan 0.000 0.265 14 P C -0.887 176.581 177.300 0.281 0.000 1.193 14 P CA -0.147 63.118 63.100 0.275 0.000 0.765 14 P CB 0.433 32.247 31.700 0.190 0.000 0.823 15 A N 3.777 126.791 122.820 0.324 0.000 2.524 15 A HA 0.113 4.433 4.320 0.000 0.000 0.250 15 A C 0.444 178.138 177.584 0.184 0.000 1.078 15 A CA 0.358 52.597 52.037 0.336 0.000 0.761 15 A CB -0.354 18.931 19.000 0.476 0.000 1.012 15 A HN 0.459 nan 8.150 nan 0.000 0.500 16 E N 2.637 122.910 120.200 0.121 0.000 2.255 16 E HA 0.126 4.476 4.350 0.000 0.000 0.256 16 E C -0.901 175.718 176.600 0.032 0.000 0.887 16 E CA -0.531 55.906 56.400 0.060 0.000 0.782 16 E CB 1.036 30.752 29.700 0.026 0.000 1.214 16 E HN 0.747 nan 8.360 nan 0.000 0.417 17 N N 1.163 119.893 118.700 0.049 0.000 2.417 17 N HA 0.014 4.754 4.740 0.000 0.000 0.272 17 N C 0.916 176.431 175.510 0.008 0.000 1.304 17 N CA 1.124 54.200 53.050 0.043 0.000 0.906 17 N CB 0.584 39.106 38.487 0.058 0.000 1.135 17 N HN 0.820 nan 8.380 nan 0.000 0.483 18 G N 2.005 110.793 108.800 -0.019 0.000 2.141 18 G HA2 -0.242 3.718 3.960 0.000 0.000 0.231 18 G HA3 -0.242 3.718 3.960 0.000 0.000 0.231 18 G C -0.105 174.760 174.900 -0.058 0.000 0.984 18 G CA -0.207 44.873 45.100 -0.032 0.000 0.660 18 G HN 0.515 nan 8.290 nan 0.000 0.525 19 K N 0.633 120.983 120.400 -0.083 0.000 2.324 19 K HA 0.583 4.903 4.320 0.000 0.000 0.253 19 K C 0.175 176.684 176.600 -0.153 0.000 0.932 19 K CA -0.447 55.783 56.287 -0.096 0.000 0.799 19 K CB 1.893 34.350 32.500 -0.072 0.000 1.154 19 K HN 0.121 nan 8.250 nan 0.000 0.425 20 S N 2.155 117.771 115.700 -0.140 0.000 2.558 20 S HA 0.061 4.531 4.470 0.000 0.000 0.288 20 S C -0.198 174.324 174.600 -0.130 0.000 1.318 20 S CA 0.128 58.228 58.200 -0.167 0.000 1.056 20 S CB 0.095 63.228 63.200 -0.112 0.000 0.853 20 S HN 0.652 nan 8.310 nan 0.000 0.505 21 N N 1.333 119.930 118.700 -0.171 0.000 3.277 21 N HA 0.488 5.228 4.740 0.000 0.000 0.278 21 N C -2.089 173.504 175.510 0.138 0.000 1.544 21 N CA -0.519 52.583 53.050 0.088 0.000 0.869 21 N CB 0.757 39.228 38.487 -0.028 0.000 1.584 21 N HN 0.484 nan 8.380 nan 0.000 0.564 22 F N 0.614 120.761 119.950 0.329 0.000 2.551 22 F HA 0.557 5.084 4.527 0.000 0.000 0.316 22 F C -0.169 175.704 175.800 0.121 0.000 1.089 22 F CA -0.747 57.414 58.000 0.270 0.000 0.915 22 F CB 1.632 40.714 39.000 0.137 0.000 1.186 22 F HN 0.220 nan 8.300 nan 0.000 0.456 23 L N 4.251 125.431 121.223 -0.072 0.000 2.296 23 L HA 0.530 4.870 4.340 0.000 0.000 0.286 23 L C -0.912 175.805 176.870 -0.255 0.000 1.023 23 L CA -0.300 54.193 54.840 -0.579 0.000 0.812 23 L CB 0.658 41.903 42.059 -1.357 0.000 1.223 23 L HN 0.443 nan 8.230 nan 0.000 0.421 24 N N 3.589 122.091 118.700 -0.330 0.000 2.399 24 N HA 0.377 5.118 4.740 0.000 0.000 0.295 24 N C -1.350 173.980 175.510 -0.300 0.000 1.048 24 N CA -0.285 52.579 53.050 -0.310 0.000 0.886 24 N CB 1.863 39.952 38.487 -0.663 0.000 1.185 24 N HN 0.605 nan 8.380 nan 0.000 0.487 25 c N 3.994 122.549 118.600 -0.074 0.000 2.356 25 c HA 0.383 4.953 4.570 0.000 0.000 0.324 25 c C -0.792 173.384 174.090 0.143 0.000 1.167 25 c CA -0.822 55.514 56.329 0.012 0.000 1.420 25 c CB -1.335 41.196 42.510 0.034 0.000 2.036 25 c HN 0.702 nan 8.230 nan 0.000 0.435 26 Y N 5.692 126.002 120.300 0.017 0.000 2.341 26 Y HA 0.627 5.177 4.550 0.000 0.000 0.340 26 Y C -0.372 175.596 175.900 0.115 0.000 0.997 26 Y CA -0.079 58.084 58.100 0.106 0.000 1.149 26 Y CB 0.951 39.486 38.460 0.126 0.000 1.171 26 Y HN 0.525 nan 8.280 nan 0.000 0.494 27 V N 6.162 125.973 119.914 -0.172 0.000 2.448 27 V HA 0.573 4.693 4.120 0.000 0.000 0.295 27 V C -0.597 175.326 176.094 -0.286 0.000 1.025 27 V CA -0.580 61.665 62.300 -0.091 0.000 0.859 27 V CB 1.376 33.246 31.823 0.079 0.000 0.988 27 V HN 0.832 nan 8.190 nan 0.000 0.431 28 S N 2.678 118.195 115.700 -0.304 0.000 2.599 28 S HA 1.037 5.508 4.470 0.000 0.000 0.287 28 S C -0.194 173.912 174.600 -0.824 0.000 1.105 28 S CA 0.005 57.857 58.200 -0.580 0.000 0.899 28 S CB 2.497 65.531 63.200 -0.276 0.000 1.100 28 S HN 1.539 nan 8.310 nan 0.000 0.482 29 G N 0.340 108.286 108.800 -1.422 0.000 2.441 29 G HA2 0.488 4.448 3.960 0.000 0.000 0.225 29 G HA3 0.488 4.448 3.960 0.000 0.000 0.225 29 G C -2.208 171.955 174.900 -1.227 0.000 1.200 29 G CA -0.759 43.675 45.100 -1.110 0.000 0.947 29 G HN 0.692 nan 8.290 nan 0.000 0.484 30 F N 0.724 120.652 119.950 -0.037 0.000 2.556 30 F HA 0.627 5.154 4.527 0.000 0.000 0.314 30 F C -0.091 175.923 175.800 0.357 0.000 1.106 30 F CA -0.561 57.489 58.000 0.084 0.000 0.911 30 F CB 1.824 40.742 39.000 -0.137 0.000 1.190 30 F HN 0.577 nan 8.300 nan 0.000 0.448 31 H N 0.834 120.333 119.070 0.716 0.000 3.094 31 H HA -0.079 4.477 4.556 0.000 0.000 0.336 31 H C -2.558 172.892 175.328 0.203 0.000 1.069 31 H CA -0.306 55.957 56.048 0.359 0.000 1.079 31 H CB -1.033 28.876 29.762 0.244 0.000 1.599 31 H HN 0.355 nan 8.280 nan 0.000 0.380 32 P HA 0.002 nan 4.420 nan 0.000 0.228 32 P C 0.006 177.133 177.300 -0.288 0.000 1.748 32 P CA -0.176 62.559 63.100 -0.607 0.000 0.909 32 P CB -0.546 30.544 31.700 -1.016 0.000 1.882 33 S N -0.048 115.560 115.700 -0.152 0.000 3.355 33 S HA 0.054 4.524 4.470 0.000 0.000 0.293 33 S C 0.155 174.642 174.600 -0.188 0.000 1.197 33 S CA -0.318 57.760 58.200 -0.203 0.000 1.117 33 S CB -1.069 62.010 63.200 -0.201 0.000 1.587 33 S HN 0.167 nan 8.310 nan 0.000 0.536 34 D N 0.084 120.378 120.400 -0.177 0.000 2.723 34 D HA -0.181 4.459 4.640 0.000 0.000 0.236 34 D C -0.102 176.139 176.300 -0.099 0.000 1.138 34 D CA 0.568 54.487 54.000 -0.134 0.000 0.676 34 D CB -1.634 39.094 40.800 -0.121 0.000 1.069 34 D HN 0.810 nan 8.370 nan 0.000 0.430 35 I N 0.418 120.938 120.570 -0.083 0.000 2.752 35 I HA -0.099 4.071 4.170 0.000 0.000 0.289 35 I C 0.648 176.743 176.117 -0.037 0.000 1.197 35 I CA 0.719 62.020 61.300 0.000 0.000 1.432 35 I CB 0.387 38.412 38.000 0.041 0.000 1.359 35 I HN -0.025 nan 8.210 nan 0.000 0.571 36 E N 6.449 126.626 120.200 -0.037 0.000 2.113 36 E HA 0.386 4.736 4.350 0.000 0.000 0.273 36 E C -1.320 175.183 176.600 -0.161 0.000 0.924 36 E CA -0.595 55.751 56.400 -0.090 0.000 0.764 36 E CB 1.724 31.385 29.700 -0.066 0.000 1.104 36 E HN 0.360 nan 8.360 nan 0.000 0.406 37 V N 4.271 123.979 119.914 -0.343 0.000 2.487 37 V HA 0.349 4.469 4.120 0.000 0.000 0.298 37 V C -0.329 175.447 176.094 -0.530 0.000 1.028 37 V CA -0.826 61.143 62.300 -0.552 0.000 0.860 37 V CB 1.911 33.097 31.823 -1.062 0.000 0.991 37 V HN 0.617 nan 8.190 nan 0.000 0.427 38 D N 3.770 123.985 120.400 -0.309 0.000 2.575 38 D HA 0.591 5.231 4.640 0.000 0.000 0.236 38 D C -0.835 175.385 176.300 -0.134 0.000 1.075 38 D CA -0.360 53.526 54.000 -0.189 0.000 0.860 38 D CB 3.027 43.764 40.800 -0.105 0.000 1.475 38 D HN 0.295 nan 8.370 nan 0.000 0.474 39 L N 1.591 122.767 121.223 -0.077 0.000 2.295 39 L HA 0.475 4.815 4.340 0.000 0.000 0.285 39 L C -0.374 176.499 176.870 0.004 0.000 1.035 39 L CA -0.716 54.104 54.840 -0.033 0.000 0.806 39 L CB 1.181 43.220 42.059 -0.032 0.000 1.214 39 L HN 0.112 nan 8.230 nan 0.000 0.426 40 L N 3.884 125.123 121.223 0.026 0.000 2.322 40 L HA 0.491 4.832 4.340 0.000 0.000 0.281 40 L C -0.144 176.733 176.870 0.013 0.000 1.014 40 L CA -0.521 54.329 54.840 0.016 0.000 0.815 40 L CB 1.751 43.809 42.059 -0.001 0.000 1.247 40 L HN 0.500 nan 8.230 nan 0.000 0.421 41 K N 4.181 124.555 120.400 -0.042 0.000 2.334 41 K HA 0.231 4.551 4.320 0.000 0.000 0.265 41 K C -0.381 176.108 176.600 -0.184 0.000 1.039 41 K CA -0.374 55.780 56.287 -0.222 0.000 0.920 41 K CB 0.353 32.795 32.500 -0.097 0.000 1.160 41 K HN 0.671 nan 8.250 nan 0.000 0.451 42 N N 3.217 121.784 118.700 -0.222 0.000 2.735 42 N HA -0.201 4.539 4.740 0.000 0.000 0.248 42 N C 0.447 175.919 175.510 -0.063 0.000 1.083 42 N CA 1.277 54.255 53.050 -0.119 0.000 0.703 42 N CB -1.387 37.041 38.487 -0.099 0.000 1.005 42 N HN 1.074 nan 8.380 nan 0.000 0.550 43 G N -1.386 107.385 108.800 -0.050 0.000 2.159 43 G HA2 -0.306 3.654 3.960 0.000 0.000 0.256 43 G HA3 -0.306 3.654 3.960 0.000 0.000 0.256 43 G C -0.310 174.577 174.900 -0.023 0.000 0.977 43 G CA 0.612 45.697 45.100 -0.025 0.000 0.652 43 G HN 0.441 nan 8.290 nan 0.000 0.531 44 E N -0.060 120.122 120.200 -0.029 0.000 2.199 44 E HA 0.420 4.770 4.350 0.000 0.000 0.269 44 E C 0.440 177.033 176.600 -0.012 0.000 0.899 44 E CA -1.035 55.353 56.400 -0.019 0.000 0.772 44 E CB 1.354 31.043 29.700 -0.018 0.000 1.155 44 E HN 0.401 nan 8.360 nan 0.000 0.408 45 R N 2.613 123.108 120.500 -0.009 0.000 2.538 45 R HA 0.088 4.428 4.340 0.000 0.000 0.282 45 R C -0.075 176.228 176.300 0.006 0.000 1.009 45 R CA 0.071 56.167 56.100 -0.007 0.000 1.063 45 R CB 0.147 30.440 30.300 -0.012 0.000 0.945 45 R HN 0.463 nan 8.270 nan 0.000 0.414 46 I N 4.530 125.109 120.570 0.015 0.000 2.395 46 I HA 0.000 4.171 4.170 0.000 0.000 0.289 46 I C 1.411 177.541 176.117 0.022 0.000 1.023 46 I CA -0.252 61.066 61.300 0.031 0.000 1.350 46 I CB 1.635 39.665 38.000 0.051 0.000 1.409 46 I HN 0.678 nan 8.210 nan 0.000 0.507 47 E N 4.611 124.825 120.200 0.023 0.000 2.046 47 E HA -0.080 4.270 4.350 0.000 0.000 0.190 47 E C 0.362 176.974 176.600 0.020 0.000 0.982 47 E CA 1.252 57.663 56.400 0.019 0.000 0.800 47 E CB 0.104 29.814 29.700 0.017 0.000 0.756 47 E HN 0.479 nan 8.360 nan 0.000 0.449 48 K N 1.660 122.072 120.400 0.020 0.000 2.598 48 K HA 0.189 4.509 4.320 0.000 0.000 0.226 48 K C -0.345 176.259 176.600 0.006 0.000 1.156 48 K CA -0.235 56.061 56.287 0.014 0.000 1.122 48 K CB 0.994 33.502 32.500 0.013 0.000 1.739 48 K HN -0.080 nan 8.250 nan 0.000 0.472 49 V N -1.666 118.258 119.914 0.016 0.000 2.644 49 V HA 0.437 4.557 4.120 0.000 0.000 0.295 49 V C 0.034 176.101 176.094 -0.045 0.000 1.053 49 V CA -0.719 61.586 62.300 0.007 0.000 0.987 49 V CB 1.544 33.416 31.823 0.082 0.000 1.006 49 V HN 0.339 nan 8.190 nan 0.000 0.472 50 E N 2.506 122.552 120.200 -0.258 0.000 2.320 50 E HA 0.576 4.926 4.350 0.000 0.000 0.264 50 E C -1.315 174.902 176.600 -0.639 0.000 0.923 50 E CA -0.728 55.380 56.400 -0.488 0.000 0.796 50 E CB 2.343 31.588 29.700 -0.757 0.000 1.262 50 E HN 1.048 nan 8.360 nan 0.000 0.428 51 H N -1.631 117.075 119.070 -0.607 0.000 2.961 51 H HA 0.368 4.924 4.556 0.000 0.000 0.371 51 H C -0.607 174.603 175.328 -0.198 0.000 1.190 51 H CA -0.875 54.812 56.048 -0.600 0.000 1.138 51 H CB 1.181 30.250 29.762 -1.156 0.000 1.816 51 H HN 0.530 nan 8.280 nan 0.000 0.551 52 S N 1.577 117.278 115.700 0.002 0.000 2.617 52 S HA 0.058 4.528 4.470 0.000 0.000 0.259 52 S C -0.016 174.586 174.600 0.004 0.000 1.301 52 S CA -0.604 57.609 58.200 0.023 0.000 0.984 52 S CB 0.507 63.759 63.200 0.087 0.000 0.954 52 S HN 0.623 nan 8.310 nan 0.000 0.572 53 D N 0.212 120.613 120.400 0.001 0.000 2.378 53 D HA 0.170 4.810 4.640 0.000 0.000 0.238 53 D C -0.134 176.178 176.300 0.019 0.000 1.180 53 D CA -0.111 53.906 54.000 0.028 0.000 0.895 53 D CB 0.275 41.083 40.800 0.013 0.000 1.192 53 D HN 0.503 nan 8.370 nan 0.000 0.438 54 L N 1.012 122.260 121.223 0.042 0.000 2.290 54 L HA 0.181 4.521 4.340 0.000 0.000 0.284 54 L C -0.328 176.547 176.870 0.008 0.000 1.078 54 L CA 0.090 54.943 54.840 0.023 0.000 0.815 54 L CB 0.802 42.899 42.059 0.062 0.000 1.162 54 L HN 0.096 nan 8.230 nan 0.000 0.435 55 S N 5.568 121.117 115.700 -0.251 0.000 2.541 55 S HA 0.740 5.210 4.470 0.000 0.000 0.283 55 S C -0.697 173.836 174.600 -0.112 0.000 1.196 55 S CA -0.374 57.600 58.200 -0.378 0.000 1.062 55 S CB 0.810 63.371 63.200 -1.066 0.000 1.009 55 S HN 0.527 nan 8.310 nan 0.000 0.502 56 F N -0.483 119.320 119.950 -0.246 0.000 2.662 56 F HA 0.844 5.371 4.527 0.000 0.000 0.312 56 F C -0.287 175.360 175.800 -0.254 0.000 1.113 56 F CA -1.066 56.798 58.000 -0.226 0.000 0.951 56 F CB 0.921 39.668 39.000 -0.422 0.000 1.344 56 F HN 0.533 nan 8.300 nan 0.000 0.462 57 S N 0.320 115.929 115.700 -0.152 0.000 2.759 57 S HA 0.469 4.939 4.470 0.000 0.000 0.310 57 S C 0.409 174.922 174.600 -0.146 0.000 1.123 57 S CA -0.865 57.211 58.200 -0.208 0.000 0.959 57 S CB 1.933 65.093 63.200 -0.067 0.000 1.172 57 S HN 0.822 nan 8.310 nan 0.000 0.539 58 K N 0.807 121.145 120.400 -0.102 0.000 2.107 58 K HA -0.185 4.135 4.320 0.000 0.000 0.211 58 K C 1.075 177.717 176.600 0.070 0.000 1.049 58 K CA 2.101 58.371 56.287 -0.029 0.000 0.927 58 K CB -0.536 31.969 32.500 0.009 0.000 0.714 58 K HN 0.816 nan 8.250 nan 0.000 0.452 59 D N -1.254 119.224 120.400 0.130 0.000 2.328 59 D HA -0.125 4.515 4.640 0.000 0.000 0.226 59 D C -0.216 176.326 176.300 0.404 0.000 1.066 59 D CA -0.086 54.067 54.000 0.256 0.000 0.861 59 D CB -0.473 40.460 40.800 0.221 0.000 0.912 59 D HN 0.351 nan 8.370 nan 0.000 0.521 60 W N 1.355 122.812 121.300 0.261 0.000 4.141 60 W HA -0.259 4.401 4.660 0.000 0.000 0.336 60 W C 0.187 176.826 176.519 0.201 0.000 1.258 60 W CA 0.549 58.043 57.345 0.249 0.000 0.747 60 W CB -2.416 27.182 29.460 0.230 0.000 2.338 60 W HN 0.150 nan 8.180 nan 0.000 1.410 61 S N 1.030 116.925 115.700 0.326 0.000 2.576 61 S HA 0.650 5.120 4.470 0.000 0.000 0.276 61 S C -0.437 174.262 174.600 0.165 0.000 1.339 61 S CA 0.007 58.245 58.200 0.063 0.000 1.039 61 S CB 1.078 64.227 63.200 -0.085 0.000 0.902 61 S HN 0.601 nan 8.310 nan 0.000 0.516 62 F N -0.351 119.562 119.950 -0.061 0.000 2.626 62 F HA 0.838 5.365 4.527 0.000 0.000 0.311 62 F C -1.110 174.708 175.800 0.030 0.000 1.088 62 F CA -1.706 56.310 58.000 0.027 0.000 0.949 62 F CB 0.908 39.965 39.000 0.094 0.000 1.322 62 F HN 0.750 nan 8.300 nan 0.000 0.461 63 Y N 1.525 121.868 120.300 0.073 0.000 2.615 63 Y HA 0.906 5.457 4.550 0.000 0.000 0.341 63 Y C -2.155 173.745 175.900 -0.000 0.000 1.089 63 Y CA -1.872 56.145 58.100 -0.137 0.000 1.049 63 Y CB 1.990 40.311 38.460 -0.233 0.000 1.296 63 Y HN 1.064 nan 8.280 nan 0.000 0.470 64 L N 2.524 123.709 121.223 -0.064 0.000 2.643 64 L HA 0.633 4.973 4.340 0.000 0.000 0.256 64 L C -2.557 174.311 176.870 -0.002 0.000 0.931 64 L CA -0.527 54.320 54.840 0.011 0.000 0.895 64 L CB 2.219 44.369 42.059 0.152 0.000 1.430 64 L HN 0.918 nan 8.230 nan 0.000 0.419 65 L N 4.226 125.504 121.223 0.092 0.000 2.333 65 L HA 0.650 4.991 4.340 0.000 0.000 0.280 65 L C -1.696 175.271 176.870 0.161 0.000 1.004 65 L CA 0.007 54.961 54.840 0.191 0.000 0.820 65 L CB 1.473 43.688 42.059 0.261 0.000 1.247 65 L HN 0.594 nan 8.230 nan 0.000 0.416 66 Y N 5.168 125.568 120.300 0.166 0.000 2.360 66 Y HA 0.635 5.185 4.550 0.000 0.000 0.337 66 Y C -0.723 175.272 175.900 0.158 0.000 1.039 66 Y CA -0.071 58.098 58.100 0.114 0.000 1.109 66 Y CB 1.601 40.077 38.460 0.026 0.000 1.201 66 Y HN 0.599 nan 8.280 nan 0.000 0.458 67 Y N -0.621 119.769 120.300 0.151 0.000 2.581 67 Y HA 0.778 5.328 4.550 0.000 0.000 0.337 67 Y C -1.075 174.916 175.900 0.152 0.000 1.108 67 Y CA -1.216 56.950 58.100 0.110 0.000 1.033 67 Y CB 1.842 40.364 38.460 0.104 0.000 1.318 67 Y HN 0.505 nan 8.280 nan 0.000 0.459 68 T N 1.152 115.862 114.554 0.260 0.000 2.932 68 T HA 0.281 4.632 4.350 0.000 0.000 0.318 68 T C -1.589 173.094 174.700 -0.029 0.000 1.265 68 T CA -0.772 61.399 62.100 0.118 0.000 1.036 68 T CB 1.432 70.300 68.868 -0.001 0.000 1.209 68 T HN 0.775 nan 8.240 nan 0.000 0.484 69 E N 2.660 122.680 120.200 -0.299 0.000 2.366 69 E HA 0.397 4.747 4.350 0.000 0.000 0.266 69 E C -0.722 175.786 176.600 -0.153 0.000 1.015 69 E CA 0.183 56.214 56.400 -0.615 0.000 0.906 69 E CB 0.392 29.788 29.700 -0.507 0.000 0.979 69 E HN 0.441 nan 8.360 nan 0.000 0.443 70 F N -0.295 119.415 119.950 -0.399 0.000 2.631 70 F HA 0.442 4.969 4.527 0.000 0.000 0.308 70 F C -1.011 174.652 175.800 -0.229 0.000 1.097 70 F CA -1.230 56.594 58.000 -0.294 0.000 0.952 70 F CB 1.792 40.510 39.000 -0.470 0.000 1.307 70 F HN 0.101 nan 8.300 nan 0.000 0.450 71 T N 4.550 118.826 114.554 -0.464 0.000 2.934 71 T HA 0.544 4.894 4.350 0.000 0.000 0.328 71 T C -2.950 171.538 174.700 -0.353 0.000 1.068 71 T CA -1.721 60.086 62.100 -0.488 0.000 1.018 71 T CB 0.621 69.363 68.868 -0.210 0.000 1.009 71 T HN 0.629 nan 8.240 nan 0.000 0.471 72 P HA 0.306 nan 4.420 nan 0.000 0.271 72 P C -0.345 177.026 177.300 0.117 0.000 1.216 72 P CA -0.017 63.079 63.100 -0.006 0.000 0.776 72 P CB 0.859 32.617 31.700 0.096 0.000 0.881 73 T N -1.859 112.835 114.554 0.234 0.000 2.906 73 T HA 0.278 4.628 4.350 0.000 0.000 0.295 73 T C 0.929 175.734 174.700 0.175 0.000 1.075 73 T CA -0.722 61.471 62.100 0.155 0.000 1.005 73 T CB 1.631 70.567 68.868 0.114 0.000 1.136 73 T HN 0.220 nan 8.240 nan 0.000 0.498 74 E N 0.517 120.785 120.200 0.114 0.000 2.265 74 E HA -0.075 4.276 4.350 0.000 0.000 0.196 74 E C 1.019 177.671 176.600 0.086 0.000 0.996 74 E CA 1.022 57.478 56.400 0.094 0.000 0.832 74 E CB 0.055 29.790 29.700 0.058 0.000 0.756 74 E HN 0.626 nan 8.360 nan 0.000 0.491 75 K N 0.904 121.352 120.400 0.081 0.000 2.500 75 K HA 0.103 4.423 4.320 0.000 0.000 0.206 75 K C -0.313 176.317 176.600 0.049 0.000 1.034 75 K CA 0.039 56.359 56.287 0.055 0.000 1.179 75 K CB 0.610 33.134 32.500 0.039 0.000 0.884 75 K HN -0.084 nan 8.250 nan 0.000 0.493 76 D N 1.251 121.702 120.400 0.085 0.000 2.738 76 D HA 0.124 4.764 4.640 0.000 0.000 0.237 76 D C -1.173 175.158 176.300 0.050 0.000 1.123 76 D CA -0.341 53.671 54.000 0.021 0.000 0.856 76 D CB 2.090 42.901 40.800 0.019 0.000 1.552 76 D HN 0.035 nan 8.370 nan 0.000 0.480 77 E N 2.008 122.156 120.200 -0.087 0.000 2.158 77 E HA 0.322 4.673 4.350 0.000 0.000 0.271 77 E C -1.293 175.223 176.600 -0.140 0.000 0.911 77 E CA -0.534 55.873 56.400 0.012 0.000 0.767 77 E CB 1.014 30.723 29.700 0.015 0.000 1.120 77 E HN 0.320 nan 8.360 nan 0.000 0.405 78 Y N 1.526 121.972 120.300 0.243 0.000 2.446 78 Y HA 0.706 5.256 4.550 0.000 0.000 0.338 78 Y C 0.251 176.229 175.900 0.130 0.000 1.055 78 Y CA -0.490 57.689 58.100 0.132 0.000 1.101 78 Y CB 2.312 40.771 38.460 -0.002 0.000 1.221 78 Y HN 0.624 nan 8.280 nan 0.000 0.460 79 A N 0.765 123.699 122.820 0.191 0.000 2.609 79 A HA 0.667 4.987 4.320 0.000 0.000 0.291 79 A C -1.859 175.759 177.584 0.056 0.000 1.096 79 A CA -0.731 51.380 52.037 0.124 0.000 0.684 79 A CB 1.137 20.188 19.000 0.085 0.000 1.282 79 A HN 0.814 nan 8.150 nan 0.000 0.412 80 c N 0.876 119.500 118.600 0.038 0.000 2.345 80 c HA 0.819 5.389 4.570 0.000 0.000 0.323 80 c C 0.054 174.137 174.090 -0.012 0.000 1.276 80 c CA -0.448 55.877 56.329 -0.006 0.000 1.543 80 c CB 0.181 42.687 42.510 -0.007 0.000 2.211 80 c HN 0.874 nan 8.230 nan 0.000 0.493 81 R N 4.636 125.110 120.500 -0.044 0.000 2.445 81 R HA 0.790 5.130 4.340 0.000 0.000 0.308 81 R C -1.748 174.512 176.300 -0.068 0.000 0.961 81 R CA -0.364 55.713 56.100 -0.039 0.000 0.862 81 R CB 1.493 31.772 30.300 -0.034 0.000 1.144 81 R HN 0.629 nan 8.270 nan 0.000 0.447 82 V N 4.632 124.525 119.914 -0.034 0.000 2.531 82 V HA 0.357 4.477 4.120 0.000 0.000 0.301 82 V C -0.634 175.469 176.094 0.014 0.000 1.034 82 V CA -0.961 61.323 62.300 -0.027 0.000 0.865 82 V CB 1.930 33.751 31.823 -0.004 0.000 0.995 82 V HN 0.779 nan 8.190 nan 0.000 0.424 83 N N 3.302 122.013 118.700 0.017 0.000 2.372 83 N HA 0.500 5.240 4.740 0.000 0.000 0.291 83 N C -1.183 174.399 175.510 0.121 0.000 1.024 83 N CA -0.320 52.759 53.050 0.047 0.000 0.873 83 N CB 1.599 40.087 38.487 0.003 0.000 1.206 83 N HN 0.838 nan 8.380 nan 0.000 0.486 84 H N 0.542 119.619 119.070 0.010 0.000 3.037 84 H HA 0.088 4.644 4.556 0.000 0.000 0.355 84 H C 0.858 176.203 175.328 0.028 0.000 1.263 84 H CA -0.484 55.582 56.048 0.030 0.000 1.129 84 H CB 1.838 31.646 29.762 0.078 0.000 1.861 84 H HN 0.233 nan 8.280 nan 0.000 0.546 85 V N 1.071 120.704 119.914 -0.469 0.000 2.867 85 V HA -0.151 3.969 4.120 0.000 0.000 0.260 85 V C 1.757 177.825 176.094 -0.043 0.000 1.099 85 V CA 2.242 64.397 62.300 -0.241 0.000 1.122 85 V CB -1.383 30.268 31.823 -0.288 0.000 0.708 85 V HN 0.787 nan 8.190 nan 0.000 0.490 86 T N -1.898 112.746 114.554 0.149 0.000 3.081 86 T HA 0.309 4.659 4.350 0.000 0.000 0.255 86 T C 0.539 175.332 174.700 0.155 0.000 1.113 86 T CA 0.117 62.347 62.100 0.217 0.000 1.082 86 T CB -0.425 68.655 68.868 0.352 0.000 0.939 86 T HN 0.459 nan 8.240 nan 0.000 0.506 87 L N 2.519 123.831 121.223 0.148 0.000 2.296 87 L HA 0.438 4.778 4.340 0.000 0.000 0.286 87 L C 1.518 178.422 176.870 0.056 0.000 1.023 87 L CA -0.678 54.221 54.840 0.099 0.000 0.812 87 L CB 1.845 43.969 42.059 0.108 0.000 1.223 87 L HN 0.180 nan 8.230 nan 0.000 0.421 88 S N 1.618 117.343 115.700 0.042 0.000 2.362 88 S HA 0.044 4.514 4.470 0.000 0.000 0.221 88 S C 0.700 175.313 174.600 0.021 0.000 1.032 88 S CA 0.130 58.345 58.200 0.025 0.000 0.973 88 S CB 0.079 63.291 63.200 0.020 0.000 0.849 88 S HN 0.597 nan 8.310 nan 0.000 0.465 89 Q N 2.736 122.551 119.800 0.025 0.000 2.241 89 Q HA 0.456 4.797 4.340 0.000 0.000 0.254 89 Q C -2.762 173.254 176.000 0.027 0.000 0.917 89 Q CA -2.554 53.261 55.803 0.021 0.000 0.919 89 Q CB 0.959 29.709 28.738 0.020 0.000 1.237 89 Q HN 0.308 nan 8.270 nan 0.000 0.434 90 P HA 0.021 nan 4.420 nan 0.000 0.267 90 P C -0.446 176.867 177.300 0.022 0.000 1.209 90 P CA 0.089 63.201 63.100 0.020 0.000 0.763 90 P CB 0.610 32.313 31.700 0.006 0.000 0.816 91 K N 3.851 124.268 120.400 0.028 0.000 2.339 91 K HA 0.342 4.662 4.320 0.000 0.000 0.286 91 K C -0.355 176.257 176.600 0.021 0.000 1.050 91 K CA -0.301 56.003 56.287 0.028 0.000 0.956 91 K CB 0.065 32.585 32.500 0.034 0.000 0.990 91 K HN 0.440 nan 8.250 nan 0.000 0.475 92 I N 4.500 125.085 120.570 0.024 0.000 2.436 92 I HA 0.249 4.419 4.170 0.000 0.000 0.289 92 I C -0.995 175.146 176.117 0.040 0.000 1.010 92 I CA -1.159 60.157 61.300 0.026 0.000 1.098 92 I CB 2.070 40.084 38.000 0.022 0.000 1.266 92 I HN 0.248 nan 8.210 nan 0.000 0.434 93 V N 6.399 126.344 119.914 0.051 0.000 2.444 93 V HA 0.320 4.440 4.120 0.000 0.000 0.294 93 V C -0.021 176.133 176.094 0.101 0.000 1.022 93 V CA -0.924 61.419 62.300 0.072 0.000 0.850 93 V CB 1.784 33.654 31.823 0.078 0.000 0.992 93 V HN 0.634 nan 8.190 nan 0.000 0.426 94 K N 3.298 123.762 120.400 0.107 0.000 2.270 94 K HA 0.171 4.491 4.320 0.000 0.000 0.276 94 K C -0.475 176.257 176.600 0.220 0.000 1.023 94 K CA -0.403 55.973 56.287 0.148 0.000 0.955 94 K CB 1.011 33.574 32.500 0.105 0.000 0.975 94 K HN 0.661 nan 8.250 nan 0.000 0.471 95 W N 5.144 126.491 121.300 0.079 0.000 2.381 95 W HA -0.014 4.647 4.660 0.000 0.000 0.321 95 W C 0.423 177.003 176.519 0.101 0.000 1.407 95 W CA -0.439 56.960 57.345 0.090 0.000 1.274 95 W CB 0.307 29.828 29.460 0.100 0.000 1.310 95 W HN 0.682 nan 8.180 nan 0.000 0.551 96 D N 4.281 124.539 120.400 -0.237 0.000 2.340 96 D HA 0.002 4.642 4.640 0.000 0.000 0.220 96 D C 0.442 176.419 176.300 -0.538 0.000 1.039 96 D CA 0.523 54.352 54.000 -0.286 0.000 0.866 96 D CB 0.085 40.823 40.800 -0.102 0.000 0.913 96 D HN 0.160 nan 8.370 nan 0.000 0.523 97 R N 0.000 119.755 120.500 -1.242 0.000 2.786 97 R HA 0.000 4.340 4.340 0.000 0.000 0.208 97 R CA 0.000 55.439 56.100 -1.102 0.000 0.921 97 R CB 0.000 29.916 30.300 -0.640 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535