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 1s8i_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLELGKMIL QETGXKNAIT SYGSYGcNcG WGHRGQPKDA TDRccFVHKc DATA SEQUENCE cYKKLTXXDX cXXXXXNHKT DRYSYSWKNK AIIcXEEKNP cLKEMcEcDK DATA SEQUENCE AVAIcLRENL DTYNKKYKAY FKXFKcXKKP ETc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.433 174.600 -0.279 0.000 1.055 1 S CA 0.000 58.055 58.200 -0.241 0.000 1.107 1 S CB 0.000 63.089 63.200 -0.184 0.000 0.593 2 L N 1.042 122.118 121.223 -0.245 0.000 2.191 2 L HA -0.048 4.293 4.340 0.001 0.000 0.212 2 L C 2.251 179.050 176.870 -0.118 0.000 1.103 2 L CA 1.081 55.820 54.840 -0.169 0.000 0.769 2 L CB -0.882 41.116 42.059 -0.102 0.000 0.908 2 L HN 0.611 nan 8.230 nan 0.000 0.438 3 L N -0.514 120.633 121.223 -0.126 0.000 2.017 3 L HA -0.209 4.131 4.340 0.001 0.000 0.208 3 L C 2.505 179.320 176.870 -0.093 0.000 1.073 3 L CA 1.274 56.055 54.840 -0.098 0.000 0.745 3 L CB -0.482 41.517 42.059 -0.099 0.000 0.894 3 L HN 0.206 nan 8.230 nan 0.000 0.432 4 E N 0.167 120.267 120.200 -0.166 0.000 2.072 4 E HA -0.208 4.142 4.350 0.001 0.000 0.191 4 E C 1.912 178.455 176.600 -0.095 0.000 0.985 4 E CA 0.822 57.151 56.400 -0.119 0.000 0.801 4 E CB -0.327 29.080 29.700 -0.488 0.000 0.750 4 E HN 0.185 nan 8.360 nan 0.000 0.452 5 L N 0.460 121.629 121.223 -0.090 0.000 2.012 5 L HA -0.059 4.281 4.340 0.001 0.000 0.210 5 L C 2.094 178.922 176.870 -0.070 0.000 1.073 5 L CA 2.401 57.209 54.840 -0.055 0.000 0.748 5 L CB -1.080 40.975 42.059 -0.007 0.000 0.891 5 L HN 0.194 nan 8.230 nan 0.000 0.431 6 G N -1.022 107.745 108.800 -0.054 0.000 2.422 6 G HA2 -0.321 3.640 3.960 0.001 0.000 0.218 6 G HA3 -0.321 3.640 3.960 0.001 0.000 0.218 6 G C 1.748 176.616 174.900 -0.052 0.000 1.146 6 G CA 0.879 45.956 45.100 -0.039 0.000 0.769 6 G HN 0.442 nan 8.290 nan 0.000 0.547 7 K N -0.360 120.014 120.400 -0.043 0.000 2.025 7 K HA 0.048 4.368 4.320 0.001 0.000 0.207 7 K C 2.653 179.195 176.600 -0.098 0.000 1.049 7 K CA 1.006 57.268 56.287 -0.042 0.000 0.933 7 K CB -0.218 32.309 32.500 0.044 0.000 0.714 7 K HN 0.274 nan 8.250 nan 0.000 0.438 8 M N 0.474 120.015 119.600 -0.099 0.000 2.106 8 M HA -0.217 4.264 4.480 0.001 0.000 0.259 8 M C 2.137 178.320 176.300 -0.195 0.000 1.068 8 M CA 1.666 56.856 55.300 -0.183 0.000 1.100 8 M CB -0.346 32.115 32.600 -0.232 0.000 1.351 8 M HN 0.192 nan 8.290 nan 0.000 0.404 9 I N -0.127 120.352 120.570 -0.151 0.000 2.226 9 I HA -0.284 3.886 4.170 0.001 0.000 0.245 9 I C 2.392 178.443 176.117 -0.110 0.000 1.100 9 I CA 0.794 62.015 61.300 -0.131 0.000 1.374 9 I CB -0.343 37.600 38.000 -0.094 0.000 1.057 9 I HN 0.270 nan 8.210 nan 0.000 0.413 10 L N 0.717 121.868 121.223 -0.120 0.000 2.017 10 L HA -0.254 4.086 4.340 0.001 0.000 0.208 10 L C 2.466 179.204 176.870 -0.219 0.000 1.073 10 L CA 1.905 56.667 54.840 -0.131 0.000 0.745 10 L CB -0.726 41.260 42.059 -0.122 0.000 0.894 10 L HN 0.226 nan 8.230 nan 0.000 0.432 11 Q N -0.895 118.672 119.800 -0.388 0.000 2.096 11 Q HA -0.192 4.148 4.340 0.001 0.000 0.204 11 Q C 2.109 177.822 176.000 -0.479 0.000 0.982 11 Q CA 1.860 57.215 55.803 -0.747 0.000 0.850 11 Q CB -0.085 27.724 28.738 -1.548 0.000 0.901 11 Q HN 0.531 nan 8.270 nan 0.000 0.422 12 E N -0.631 119.404 120.200 -0.274 0.000 2.075 12 E HA -0.070 4.281 4.350 0.001 0.000 0.190 12 E C 2.104 178.694 176.600 -0.017 0.000 0.969 12 E CA 1.695 58.070 56.400 -0.043 0.000 0.815 12 E CB 0.050 29.742 29.700 -0.013 0.000 0.776 12 E HN 0.459 nan 8.360 nan 0.000 0.457 13 T N -2.180 112.346 114.554 -0.046 0.000 3.037 13 T HA 0.331 4.681 4.350 0.001 0.000 0.251 13 T C 1.074 175.760 174.700 -0.022 0.000 1.079 13 T CA 0.668 62.761 62.100 -0.012 0.000 1.067 13 T CB 0.395 69.286 68.868 0.038 0.000 0.948 13 T HN 0.273 nan 8.240 nan 0.000 0.496 17 N N 1.391 120.064 118.700 -0.045 0.000 2.431 17 N HA 0.074 4.814 4.740 0.001 0.000 0.265 17 N C 0.580 176.106 175.510 0.027 0.000 1.184 17 N CA 0.552 53.593 53.050 -0.016 0.000 0.943 17 N CB 1.474 39.946 38.487 -0.025 0.000 1.080 17 N HN 0.709 nan 8.380 nan 0.000 0.477 18 A N 5.481 128.346 122.820 0.075 0.000 1.908 18 A HA -0.141 4.179 4.320 0.001 0.000 0.218 18 A C 2.192 179.862 177.584 0.144 0.000 1.181 18 A CA 1.071 53.207 52.037 0.165 0.000 0.627 18 A CB -0.367 18.690 19.000 0.096 0.000 0.818 18 A HN 0.811 nan 8.150 nan 0.000 0.445 19 I N -0.017 120.602 120.570 0.081 0.000 2.202 19 I HA -0.216 3.955 4.170 0.001 0.000 0.242 19 I C 2.852 179.015 176.117 0.077 0.000 1.091 19 I CA 1.889 63.237 61.300 0.080 0.000 1.368 19 I CB -0.522 37.509 38.000 0.052 0.000 1.058 19 I HN 0.549 nan 8.210 nan 0.000 0.410 20 T N -3.170 111.410 114.554 0.043 0.000 2.942 20 T HA -0.007 4.343 4.350 0.001 0.000 0.265 20 T C 1.879 176.594 174.700 0.025 0.000 1.062 20 T CA 1.182 63.305 62.100 0.038 0.000 1.139 20 T CB -0.113 68.767 68.868 0.019 0.000 0.883 20 T HN 0.117 nan 8.240 nan 0.000 0.468 21 S N 0.166 115.823 115.700 -0.071 0.000 2.439 21 S HA 0.220 4.690 4.470 0.001 0.000 0.224 21 S C 0.562 174.988 174.600 -0.289 0.000 1.029 21 S CA 0.116 58.163 58.200 -0.254 0.000 0.946 21 S CB -0.149 62.651 63.200 -0.666 0.000 0.797 21 S HN 0.663 nan 8.310 nan 0.000 0.504 22 Y N -0.085 120.300 120.300 0.141 0.000 2.626 22 Y HA 0.394 4.944 4.550 0.001 0.000 0.248 22 Y C 1.898 177.860 175.900 0.103 0.000 1.147 22 Y CA -0.645 57.525 58.100 0.116 0.000 1.219 22 Y CB -0.244 38.231 38.460 0.024 0.000 1.279 22 Y HN 0.225 nan 8.280 nan 0.000 0.541 23 G N -0.518 108.408 108.800 0.210 0.000 2.511 23 G HA2 -0.018 3.942 3.960 0.001 0.000 0.217 23 G HA3 -0.018 3.942 3.960 0.001 0.000 0.217 23 G C 0.515 175.482 174.900 0.113 0.000 1.133 23 G CA 0.917 46.112 45.100 0.157 0.000 0.792 23 G HN 0.189 nan 8.290 nan 0.000 0.539 24 S N -1.123 114.667 115.700 0.151 0.000 2.385 24 S HA 0.476 4.947 4.470 0.001 0.000 0.191 24 S C -1.953 172.825 174.600 0.297 0.000 1.196 24 S CA -0.724 57.563 58.200 0.144 0.000 1.178 24 S CB 0.315 63.700 63.200 0.310 0.000 1.258 24 S HN 0.265 nan 8.310 nan 0.000 0.430 25 Y N 3.453 123.816 120.300 0.105 0.000 2.346 25 Y HA 0.579 5.129 4.550 0.000 0.000 0.332 25 Y C 0.517 176.516 175.900 0.165 0.000 0.985 25 Y CA 0.683 58.878 58.100 0.159 0.000 1.112 25 Y CB 1.228 39.771 38.460 0.138 0.000 1.170 25 Y HN 0.957 nan 8.280 nan 0.000 0.447 26 G N 2.741 111.504 108.800 -0.061 0.000 2.575 26 G HA2 -0.316 3.645 3.960 0.001 0.000 0.267 26 G HA3 -0.316 3.645 3.960 0.001 0.000 0.267 26 G C 0.561 175.689 174.900 0.380 0.000 1.264 26 G CA -0.016 44.956 45.100 -0.213 0.000 0.935 26 G HN 0.911 nan 8.290 nan 0.000 0.568 27 c N 0.672 119.410 118.600 0.229 0.000 2.697 27 c HA 0.325 4.895 4.570 0.001 0.000 0.267 27 c C 1.970 176.230 174.090 0.283 0.000 1.278 27 c CA 0.695 57.190 56.329 0.277 0.000 1.708 27 c CB -1.185 41.396 42.510 0.118 0.000 1.860 27 c HN 0.606 nan 8.230 nan 0.000 0.589 28 N N -1.085 117.790 118.700 0.293 0.000 2.218 28 N HA 0.065 4.806 4.740 0.001 0.000 0.224 28 N C -0.309 175.333 175.510 0.220 0.000 1.248 28 N CA 0.162 53.371 53.050 0.265 0.000 0.875 28 N CB 0.376 39.009 38.487 0.243 0.000 1.165 28 N HN 0.317 nan 8.380 nan 0.000 0.485 29 c N 2.575 121.278 118.600 0.172 0.000 2.442 29 c HA 0.705 5.275 4.570 0.001 0.000 0.362 29 c C 1.163 175.124 174.090 -0.215 0.000 1.242 29 c CA -0.329 56.058 56.329 0.095 0.000 1.741 29 c CB -0.652 41.990 42.510 0.220 0.000 2.378 29 c HN 0.552 nan 8.230 nan 0.000 0.549 30 G N 2.847 111.605 108.800 -0.071 0.000 2.406 30 G HA2 0.032 3.992 3.960 0.001 0.000 0.680 30 G HA3 0.032 3.992 3.960 0.001 0.000 0.680 30 G C -0.969 174.065 174.900 0.223 0.000 1.338 30 G CA -0.917 44.152 45.100 -0.052 0.000 0.941 30 G HN 0.885 nan 8.290 nan 0.000 0.633 31 W N 1.488 122.885 121.300 0.161 0.000 2.347 31 W HA 0.399 5.059 4.660 0.000 0.000 0.333 31 W C 1.471 178.159 176.519 0.281 0.000 1.383 31 W CA 2.273 59.739 57.345 0.201 0.000 1.283 31 W CB 0.447 29.996 29.460 0.148 0.000 1.253 31 W HN 2.380 nan 8.180 nan 0.000 0.563 32 G N 2.923 111.576 108.800 -0.245 0.000 2.205 32 G HA2 -0.365 3.595 3.960 0.001 0.000 0.261 32 G HA3 -0.365 3.595 3.960 0.001 0.000 0.261 32 G C -0.054 174.856 174.900 0.016 0.000 0.980 32 G CA 0.281 45.224 45.100 -0.261 0.000 0.632 32 G HN 0.714 nan 8.290 nan 0.000 0.533 33 H N 0.920 120.005 119.070 0.025 0.000 2.944 33 H HA 0.673 5.230 4.556 0.001 0.000 0.278 33 H C 0.812 176.168 175.328 0.046 0.000 1.083 33 H CA 0.393 56.487 56.048 0.076 0.000 1.479 33 H CB 0.515 30.369 29.762 0.154 0.000 1.486 33 H HN 0.437 nan 8.280 nan 0.000 0.493 34 R N 1.577 122.127 120.500 0.083 0.000 2.795 34 R HA 0.795 5.135 4.340 0.001 0.000 0.275 34 R C -0.375 175.938 176.300 0.021 0.000 0.981 34 R CA -0.499 55.635 56.100 0.057 0.000 0.917 34 R CB 2.401 32.709 30.300 0.013 0.000 1.202 34 R HN 0.864 nan 8.270 nan 0.000 0.469 35 G N 0.347 109.133 108.800 -0.024 0.000 2.353 35 G HA2 -0.002 3.958 3.960 0.001 0.000 0.308 35 G HA3 -0.002 3.958 3.960 0.001 0.000 0.308 35 G C -1.693 173.109 174.900 -0.163 0.000 1.418 35 G CA -1.093 43.968 45.100 -0.065 0.000 0.966 35 G HN 0.533 nan 8.290 nan 0.000 0.638 36 Q N 0.369 120.069 119.800 -0.167 0.000 2.300 36 Q HA 0.346 4.686 4.340 0.001 0.000 0.280 36 Q C -1.999 173.887 176.000 -0.189 0.000 1.033 36 Q CA -1.087 54.579 55.803 -0.229 0.000 0.903 36 Q CB 0.549 29.194 28.738 -0.155 0.000 1.195 36 Q HN 0.242 nan 8.270 nan 0.000 0.386 37 P HA -0.067 nan 4.420 nan 0.000 0.265 37 P C -0.355 176.831 177.300 -0.190 0.000 1.193 37 P CA 0.089 63.092 63.100 -0.161 0.000 0.765 37 P CB 0.653 32.288 31.700 -0.109 0.000 0.823 38 K N 1.636 121.848 120.400 -0.312 0.000 2.314 38 K HA 0.066 4.386 4.320 0.001 0.000 0.198 38 K C 0.558 176.935 176.600 -0.372 0.000 1.045 38 K CA 1.111 57.118 56.287 -0.465 0.000 0.988 38 K CB -0.189 31.664 32.500 -1.078 0.000 0.783 38 K HN 0.655 nan 8.250 nan 0.000 0.484 39 D N -2.666 117.572 120.400 -0.270 0.000 2.851 39 D HA 0.211 4.852 4.640 0.001 0.000 0.339 39 D C 0.442 176.727 176.300 -0.025 0.000 1.347 39 D CA -0.142 53.797 54.000 -0.102 0.000 0.888 39 D CB 0.160 40.938 40.800 -0.036 0.000 1.431 39 D HN -0.177 nan 8.370 nan 0.000 0.509 40 A N -0.315 122.518 122.820 0.022 0.000 1.930 40 A HA -0.023 4.297 4.320 0.001 0.000 0.217 40 A C 1.943 179.547 177.584 0.033 0.000 1.175 40 A CA 2.391 54.446 52.037 0.030 0.000 0.627 40 A CB -1.224 17.799 19.000 0.038 0.000 0.815 40 A HN 0.602 nan 8.150 nan 0.000 0.443 41 T N -0.040 114.542 114.554 0.047 0.000 2.684 41 T HA -0.167 4.184 4.350 0.001 0.000 0.267 41 T C 1.758 176.467 174.700 0.015 0.000 1.036 41 T CA 1.744 63.845 62.100 0.002 0.000 1.148 41 T CB -0.408 68.408 68.868 -0.087 0.000 0.863 41 T HN 0.552 nan 8.240 nan 0.000 0.436 42 D N 0.585 121.040 120.400 0.092 0.000 2.144 42 D HA -0.081 4.560 4.640 0.001 0.000 0.199 42 D C 2.294 178.650 176.300 0.094 0.000 0.984 42 D CA 0.967 55.034 54.000 0.111 0.000 0.834 42 D CB -0.196 40.606 40.800 0.003 0.000 0.955 42 D HN 0.262 nan 8.370 nan 0.000 0.465 43 R N -0.464 120.076 120.500 0.066 0.000 2.081 43 R HA -0.108 4.232 4.340 0.001 0.000 0.235 43 R C 2.434 178.809 176.300 0.124 0.000 1.131 43 R CA 1.546 57.715 56.100 0.115 0.000 0.960 43 R CB -0.513 29.831 30.300 0.074 0.000 0.856 43 R HN 0.234 nan 8.270 nan 0.000 0.436 44 c N -0.260 118.373 118.600 0.055 0.000 2.385 44 c HA -0.213 4.357 4.570 0.001 0.000 0.275 44 c C 2.884 177.001 174.090 0.044 0.000 1.207 44 c CA 0.771 57.108 56.329 0.013 0.000 1.760 44 c CB -1.096 41.377 42.510 -0.062 0.000 2.051 44 c HN 0.689 nan 8.230 nan 0.000 0.467 45 c N -0.441 118.204 118.600 0.075 0.000 2.435 45 c HA -0.063 4.507 4.570 0.001 0.000 0.279 45 c C 2.408 176.608 174.090 0.184 0.000 1.321 45 c CA 0.587 56.999 56.329 0.138 0.000 1.752 45 c CB -1.628 40.970 42.510 0.146 0.000 1.959 45 c HN 0.661 nan 8.230 nan 0.000 0.500 46 F N 1.957 121.925 119.950 0.031 0.000 2.075 46 F HA -0.139 4.388 4.527 0.000 0.000 0.297 46 F C 2.247 178.028 175.800 -0.031 0.000 1.113 46 F CA 1.698 59.694 58.000 -0.006 0.000 1.218 46 F CB -0.823 38.169 39.000 -0.012 0.000 0.984 46 F HN 0.042 nan 8.300 nan 0.000 0.472 47 V N 0.626 120.436 119.914 -0.173 0.000 2.332 47 V HA -0.368 3.753 4.120 0.001 0.000 0.248 47 V C 2.631 178.597 176.094 -0.212 0.000 1.055 47 V CA 2.392 64.534 62.300 -0.264 0.000 1.038 47 V CB -1.136 30.641 31.823 -0.077 0.000 0.651 47 V HN 0.556 nan 8.190 nan 0.000 0.450 48 H N 0.684 119.646 119.070 -0.180 0.000 2.319 48 H HA -0.173 4.383 4.556 0.001 0.000 0.299 48 H C 2.403 177.574 175.328 -0.262 0.000 1.092 48 H CA 2.028 58.002 56.048 -0.123 0.000 1.302 48 H CB 0.173 29.925 29.762 -0.018 0.000 1.373 48 H HN 0.406 nan 8.280 nan 0.000 0.497 49 K N -0.070 120.058 120.400 -0.452 0.000 2.057 49 K HA -0.105 4.215 4.320 0.001 0.000 0.206 49 K C 2.577 178.685 176.600 -0.821 0.000 1.050 49 K CA 1.211 56.975 56.287 -0.872 0.000 0.935 49 K CB -0.107 32.122 32.500 -0.451 0.000 0.715 49 K HN 0.309 nan 8.250 nan 0.000 0.439 50 c N 0.669 118.885 118.600 -0.640 0.000 2.413 50 c HA -0.187 4.383 4.570 0.001 0.000 0.276 50 c C 3.091 176.930 174.090 -0.417 0.000 1.248 50 c CA 0.352 56.358 56.329 -0.538 0.000 1.742 50 c CB -0.944 41.202 42.510 -0.606 0.000 2.017 50 c HN 0.669 nan 8.230 nan 0.000 0.481 51 c N 0.933 119.303 118.600 -0.382 0.000 2.453 51 c HA -0.125 4.446 4.570 0.001 0.000 0.277 51 c C 2.756 176.713 174.090 -0.221 0.000 1.262 51 c CA 1.588 57.772 56.329 -0.241 0.000 1.718 51 c CB -1.439 40.983 42.510 -0.146 0.000 2.031 51 c HN 0.775 nan 8.230 nan 0.000 0.480 52 Y N 0.415 120.509 120.300 -0.344 0.000 2.490 52 Y HA 0.345 4.896 4.550 0.001 0.000 0.285 52 Y C 2.048 177.810 175.900 -0.230 0.000 1.117 52 Y CA 0.803 58.706 58.100 -0.328 0.000 1.262 52 Y CB -0.982 37.131 38.460 -0.579 0.000 1.043 52 Y HN 0.140 nan 8.280 nan 0.000 0.553 53 K N 1.398 121.511 120.400 -0.478 0.000 2.365 53 K HA -0.082 4.238 4.320 0.001 0.000 0.199 53 K C 1.745 178.263 176.600 -0.135 0.000 1.045 53 K CA 1.312 57.426 56.287 -0.288 0.000 0.962 53 K CB -0.051 32.213 32.500 -0.392 0.000 0.759 53 K HN 0.582 nan 8.250 nan 0.000 0.469 54 K N 0.628 120.946 120.400 -0.136 0.000 2.432 54 K HA 0.007 4.328 4.320 0.001 0.000 0.196 54 K C 0.288 176.863 176.600 -0.041 0.000 1.038 54 K CA 0.375 56.611 56.287 -0.085 0.000 0.986 54 K CB -0.056 32.388 32.500 -0.093 0.000 0.782 54 K HN -0.016 nan 8.250 nan 0.000 0.485 55 L N 3.145 124.358 121.223 -0.017 0.000 2.367 55 L HA 0.156 4.496 4.340 0.001 0.000 0.275 55 L C 0.469 177.353 176.870 0.023 0.000 1.129 55 L CA -0.594 54.252 54.840 0.009 0.000 0.839 55 L CB 1.028 43.105 42.059 0.030 0.000 1.133 55 L HN 0.263 nan 8.230 nan 0.000 0.453 68 H N 3.201 122.238 119.070 -0.055 0.000 2.421 68 H HA 0.006 4.562 4.556 0.001 0.000 0.298 68 H C 0.760 176.009 175.328 -0.131 0.000 1.087 68 H CA 1.579 57.521 56.048 -0.176 0.000 1.330 68 H CB 0.723 30.125 29.762 -0.598 0.000 1.388 68 H HN 0.508 nan 8.280 nan 0.000 0.526 69 K N -0.489 119.810 120.400 -0.167 0.000 2.076 69 K HA -0.045 4.276 4.320 0.001 0.000 0.204 69 K C 2.144 178.665 176.600 -0.133 0.000 1.051 69 K CA 1.655 57.836 56.287 -0.177 0.000 0.949 69 K CB 0.232 32.727 32.500 -0.009 0.000 0.726 69 K HN 0.379 nan 8.250 nan 0.000 0.443 70 T N -1.994 112.521 114.554 -0.065 0.000 2.969 70 T HA 0.089 4.439 4.350 0.001 0.000 0.250 70 T C 0.319 174.998 174.700 -0.035 0.000 1.021 70 T CA -0.340 61.733 62.100 -0.044 0.000 1.003 70 T CB 0.174 69.035 68.868 -0.012 0.000 1.040 70 T HN -0.171 nan 8.240 nan 0.000 0.492 71 D N 2.935 123.328 120.400 -0.012 0.000 2.325 71 D HA 0.262 4.902 4.640 0.001 0.000 0.251 71 D C 0.168 176.478 176.300 0.016 0.000 1.196 71 D CA -0.080 53.932 54.000 0.020 0.000 0.866 71 D CB 0.954 41.791 40.800 0.061 0.000 1.101 71 D HN 0.357 nan 8.370 nan 0.000 0.476 72 R N 2.041 122.527 120.500 -0.022 0.000 2.641 72 R HA 0.303 4.643 4.340 0.001 0.000 0.269 72 R C -0.234 176.078 176.300 0.020 0.000 1.074 72 R CA -0.254 55.788 56.100 -0.097 0.000 1.133 72 R CB 0.561 30.807 30.300 -0.089 0.000 1.029 72 R HN 0.466 nan 8.270 nan 0.000 0.488 73 Y N -2.849 117.482 120.300 0.051 0.000 2.644 73 Y HA 0.480 5.030 4.550 0.001 0.000 0.338 73 Y C -0.954 175.014 175.900 0.112 0.000 1.119 73 Y CA -1.399 56.743 58.100 0.071 0.000 1.060 73 Y CB 1.040 39.543 38.460 0.070 0.000 1.294 73 Y HN 0.296 nan 8.280 nan 0.000 0.472 74 S N 1.814 117.737 115.700 0.372 0.000 2.457 74 S HA 0.565 5.035 4.470 0.001 0.000 0.289 74 S C -1.375 173.468 174.600 0.406 0.000 1.163 74 S CA -0.603 57.753 58.200 0.260 0.000 1.078 74 S CB -0.130 63.157 63.200 0.144 0.000 0.987 74 S HN 0.716 nan 8.310 nan 0.000 0.482 75 Y N -0.085 120.333 120.300 0.196 0.000 2.625 75 Y HA 0.808 5.358 4.550 0.000 0.000 0.338 75 Y C -0.874 175.109 175.900 0.139 0.000 1.123 75 Y CA -1.038 57.173 58.100 0.185 0.000 1.046 75 Y CB 0.816 39.435 38.460 0.265 0.000 1.299 75 Y HN 0.391 nan 8.280 nan 0.000 0.464 76 S N 2.111 117.879 115.700 0.113 0.000 2.513 76 S HA 0.252 4.722 4.470 0.001 0.000 0.299 76 S C -1.889 172.858 174.600 0.244 0.000 1.087 76 S CA -0.697 57.506 58.200 0.005 0.000 1.012 76 S CB 1.140 64.361 63.200 0.036 0.000 1.044 76 S HN 0.815 nan 8.310 nan 0.000 0.485 77 W N 4.657 125.943 121.300 -0.023 0.000 2.292 77 W HA 0.478 5.139 4.660 0.000 0.000 0.352 77 W C -0.723 175.815 176.519 0.032 0.000 0.962 77 W CA -0.575 56.819 57.345 0.081 0.000 1.496 77 W CB 0.194 29.701 29.460 0.077 0.000 1.381 77 W HN 0.480 nan 8.180 nan 0.000 0.363 78 K N 5.764 126.052 120.400 -0.187 0.000 2.376 78 K HA 0.220 4.540 4.320 0.001 0.000 0.257 78 K C 0.332 176.736 176.600 -0.327 0.000 0.939 78 K CA -0.267 55.899 56.287 -0.202 0.000 0.809 78 K CB 0.574 33.027 32.500 -0.078 0.000 1.121 78 K HN 0.468 nan 8.250 nan 0.000 0.425 79 N N 4.317 122.833 118.700 -0.306 0.000 2.727 79 N HA -0.189 4.551 4.740 0.001 0.000 0.249 79 N C -1.060 174.190 175.510 -0.435 0.000 1.048 79 N CA 1.173 54.052 53.050 -0.284 0.000 0.714 79 N CB -0.534 37.848 38.487 -0.175 0.000 0.959 79 N HN 0.797 nan 8.380 nan 0.000 0.544 80 K N -4.216 115.712 120.400 -0.788 0.000 3.129 80 K HA -0.186 4.134 4.320 0.001 0.000 0.273 80 K C 0.131 175.984 176.600 -1.246 0.000 1.123 80 K CA 1.329 56.933 56.287 -1.138 0.000 0.800 80 K CB -2.015 30.251 32.500 -0.390 0.000 1.238 80 K HN 0.734 nan 8.250 nan 0.000 0.492 81 A N -0.233 121.904 122.820 -1.139 0.000 2.593 81 A HA 0.809 5.130 4.320 0.001 0.000 0.290 81 A C -0.464 177.078 177.584 -0.069 0.000 1.126 81 A CA -0.885 50.879 52.037 -0.454 0.000 0.695 81 A CB 1.248 20.137 19.000 -0.185 0.000 1.290 81 A HN 0.133 nan 8.150 nan 0.000 0.414 82 I N 1.063 121.780 120.570 0.244 0.000 2.342 82 I HA 0.365 4.535 4.170 0.001 0.000 0.291 82 I C -0.791 175.448 176.117 0.203 0.000 1.010 82 I CA -0.009 61.501 61.300 0.351 0.000 1.308 82 I CB 0.974 39.139 38.000 0.274 0.000 1.400 82 I HN 0.378 nan 8.210 nan 0.000 0.488 83 I N 5.714 126.433 120.570 0.249 0.000 2.410 83 I HA 0.314 4.484 4.170 0.001 0.000 0.286 83 I C 0.005 176.249 176.117 0.212 0.000 1.009 83 I CA -0.454 60.943 61.300 0.162 0.000 1.111 83 I CB 1.489 39.551 38.000 0.102 0.000 1.262 83 I HN 0.609 nan 8.210 nan 0.000 0.443 87 E N 1.650 121.898 120.200 0.081 0.000 2.176 87 E HA 0.275 4.625 4.350 0.001 0.000 0.267 87 E C 0.535 177.162 176.600 0.044 0.000 0.893 87 E CA -0.568 55.880 56.400 0.080 0.000 0.761 87 E CB 0.873 30.620 29.700 0.079 0.000 1.133 87 E HN -0.084 nan 8.360 nan 0.000 0.409 88 K N 2.625 123.053 120.400 0.047 0.000 2.186 88 K HA 0.015 4.335 4.320 0.001 0.000 0.202 88 K C 0.510 177.126 176.600 0.026 0.000 1.052 88 K CA 0.125 56.431 56.287 0.031 0.000 0.965 88 K CB -0.090 32.428 32.500 0.031 0.000 0.746 88 K HN 0.446 nan 8.250 nan 0.000 0.457 89 N N 2.682 121.402 118.700 0.034 0.000 2.438 89 N HA -0.011 4.729 4.740 0.001 0.000 0.267 89 N C -2.114 173.405 175.510 0.015 0.000 1.222 89 N CA -1.196 51.871 53.050 0.029 0.000 0.930 89 N CB 1.456 39.969 38.487 0.043 0.000 1.083 89 N HN -0.171 nan 8.380 nan 0.000 0.476 90 P HA -0.123 nan 4.420 nan 0.000 0.216 90 P C 1.543 178.837 177.300 -0.009 0.000 1.153 90 P CA 0.846 63.944 63.100 -0.003 0.000 0.858 90 P CB 0.159 31.859 31.700 -0.000 0.000 0.789 91 c N -1.198 117.403 118.600 0.001 0.000 2.446 91 c HA -0.054 4.516 4.570 0.001 0.000 0.277 91 c C 2.544 176.630 174.090 -0.006 0.000 1.275 91 c CA 0.621 56.952 56.329 0.003 0.000 1.727 91 c CB -1.857 40.664 42.510 0.019 0.000 2.010 91 c HN 0.084 nan 8.230 nan 0.000 0.486 92 L N 0.640 121.866 121.223 0.004 0.000 2.217 92 L HA -0.067 4.273 4.340 0.001 0.000 0.211 92 L C 2.709 179.486 176.870 -0.154 0.000 1.107 92 L CA 1.390 56.224 54.840 -0.011 0.000 0.783 92 L CB -0.742 41.371 42.059 0.090 0.000 0.919 92 L HN 0.413 nan 8.230 nan 0.000 0.442 93 K N 0.238 120.578 120.400 -0.099 0.000 2.057 93 K HA -0.175 4.145 4.320 0.001 0.000 0.206 93 K C 1.958 178.466 176.600 -0.152 0.000 1.050 93 K CA 1.128 57.338 56.287 -0.128 0.000 0.935 93 K CB 0.184 32.651 32.500 -0.055 0.000 0.715 93 K HN 0.176 nan 8.250 nan 0.000 0.439 94 E N 0.471 120.612 120.200 -0.099 0.000 2.110 94 E HA -0.170 4.180 4.350 0.001 0.000 0.193 94 E C 2.035 178.577 176.600 -0.097 0.000 0.988 94 E CA 0.944 57.296 56.400 -0.079 0.000 0.804 94 E CB -0.119 29.555 29.700 -0.044 0.000 0.745 94 E HN 0.364 nan 8.360 nan 0.000 0.458 95 M N 0.290 119.821 119.600 -0.115 0.000 2.080 95 M HA -0.163 4.317 4.480 0.001 0.000 0.260 95 M C 2.657 178.818 176.300 -0.232 0.000 1.068 95 M CA 0.963 56.215 55.300 -0.080 0.000 1.109 95 M CB -1.380 31.226 32.600 0.010 0.000 1.342 95 M HN 0.266 nan 8.290 nan 0.000 0.405 96 c N 1.166 119.384 118.600 -0.637 0.000 2.429 96 c HA -0.149 4.422 4.570 0.001 0.000 0.277 96 c C 2.623 176.554 174.090 -0.265 0.000 1.262 96 c CA 1.071 56.930 56.329 -0.784 0.000 1.733 96 c CB -0.788 41.169 42.510 -0.922 0.000 2.010 96 c HN 0.482 nan 8.230 nan 0.000 0.483 97 E N -0.093 120.003 120.200 -0.174 0.000 2.110 97 E HA -0.162 4.188 4.350 0.001 0.000 0.193 97 E C 2.281 178.863 176.600 -0.029 0.000 0.988 97 E CA 1.545 57.898 56.400 -0.080 0.000 0.804 97 E CB -0.668 28.995 29.700 -0.062 0.000 0.745 97 E HN 0.773 nan 8.360 nan 0.000 0.458 98 c N 1.374 119.973 118.600 -0.001 0.000 2.432 98 c HA -0.124 4.446 4.570 0.001 0.000 0.277 98 c C 2.283 176.494 174.090 0.203 0.000 1.249 98 c CA 0.627 57.014 56.329 0.098 0.000 1.725 98 c CB -0.760 41.805 42.510 0.090 0.000 2.028 98 c HN 0.392 nan 8.230 nan 0.000 0.477 99 D N 0.565 121.067 120.400 0.171 0.000 2.117 99 D HA -0.123 4.518 4.640 0.001 0.000 0.198 99 D C 2.138 178.416 176.300 -0.037 0.000 0.982 99 D CA 1.068 55.145 54.000 0.128 0.000 0.828 99 D CB -0.519 40.401 40.800 0.200 0.000 0.967 99 D HN 0.540 nan 8.370 nan 0.000 0.464 100 K N 0.832 121.202 120.400 -0.050 0.000 2.032 100 K HA -0.155 4.165 4.320 0.001 0.000 0.209 100 K C 1.985 178.559 176.600 -0.044 0.000 1.048 100 K CA 1.519 57.770 56.287 -0.060 0.000 0.927 100 K CB -0.071 32.404 32.500 -0.041 0.000 0.712 100 K HN 0.030 nan 8.250 nan 0.000 0.441 101 A N 0.685 123.489 122.820 -0.027 0.000 1.902 101 A HA -0.114 4.206 4.320 0.001 0.000 0.217 101 A C 2.251 179.798 177.584 -0.061 0.000 1.181 101 A CA 1.609 53.630 52.037 -0.026 0.000 0.623 101 A CB -0.732 18.266 19.000 -0.005 0.000 0.818 101 A HN 0.257 nan 8.150 nan 0.000 0.443 102 V N -0.345 119.503 119.914 -0.109 0.000 2.427 102 V HA -0.107 4.014 4.120 0.001 0.000 0.248 102 V C 2.803 178.753 176.094 -0.240 0.000 1.051 102 V CA 1.994 64.159 62.300 -0.224 0.000 1.048 102 V CB -0.606 30.903 31.823 -0.523 0.000 0.666 102 V HN 0.596 nan 8.190 nan 0.000 0.456 103 A N -0.064 122.632 122.820 -0.206 0.000 1.877 103 A HA -0.165 4.155 4.320 0.001 0.000 0.216 103 A C 2.111 179.626 177.584 -0.114 0.000 1.186 103 A CA 2.124 54.051 52.037 -0.182 0.000 0.620 103 A CB -0.577 18.337 19.000 -0.143 0.000 0.822 103 A HN 0.559 nan 8.150 nan 0.000 0.443 104 I N -0.950 119.582 120.570 -0.063 0.000 2.179 104 I HA -0.306 3.864 4.170 0.001 0.000 0.242 104 I C 2.713 178.806 176.117 -0.039 0.000 1.088 104 I CA 1.307 62.594 61.300 -0.022 0.000 1.357 104 I CB -0.440 37.561 38.000 0.001 0.000 1.051 104 I HN 0.558 nan 8.210 nan 0.000 0.409 105 c N 1.214 119.777 118.600 -0.062 0.000 2.413 105 c HA -0.154 4.416 4.570 0.001 0.000 0.276 105 c C 2.772 176.819 174.090 -0.072 0.000 1.236 105 c CA 0.909 57.205 56.329 -0.057 0.000 1.735 105 c CB -1.014 41.458 42.510 -0.063 0.000 2.031 105 c HN 0.400 nan 8.230 nan 0.000 0.474 106 L N 0.757 121.895 121.223 -0.142 0.000 2.046 106 L HA -0.115 4.226 4.340 0.001 0.000 0.208 106 L C 3.056 179.891 176.870 -0.057 0.000 1.077 106 L CA 1.763 56.498 54.840 -0.174 0.000 0.747 106 L CB -0.885 40.897 42.059 -0.462 0.000 0.896 106 L HN 0.399 nan 8.230 nan 0.000 0.432 107 R N 0.774 121.243 120.500 -0.052 0.000 2.081 107 R HA -0.222 4.119 4.340 0.001 0.000 0.235 107 R C 1.984 178.293 176.300 0.016 0.000 1.131 107 R CA 1.861 57.958 56.100 -0.004 0.000 0.960 107 R CB -0.179 30.125 30.300 0.007 0.000 0.856 107 R HN 0.226 nan 8.270 nan 0.000 0.436 108 E N 0.605 120.811 120.200 0.009 0.000 2.338 108 E HA -0.047 4.303 4.350 0.001 0.000 0.197 108 E C 0.559 177.176 176.600 0.029 0.000 1.007 108 E CA 0.909 57.321 56.400 0.019 0.000 0.849 108 E CB 0.020 29.728 29.700 0.012 0.000 0.774 108 E HN 0.340 nan 8.360 nan 0.000 0.506 109 N N -0.192 118.529 118.700 0.034 0.000 2.238 109 N HA 0.087 4.828 4.740 0.001 0.000 0.222 109 N C 0.837 176.408 175.510 0.101 0.000 1.133 109 N CA -0.029 53.056 53.050 0.058 0.000 0.854 109 N CB 0.460 38.976 38.487 0.049 0.000 1.041 109 N HN 0.218 nan 8.380 nan 0.000 0.510 110 L N 1.066 122.343 121.223 0.090 0.000 2.187 110 L HA -0.197 4.143 4.340 0.001 0.000 0.213 110 L C 2.077 179.021 176.870 0.124 0.000 1.100 110 L CA 1.184 56.090 54.840 0.109 0.000 0.765 110 L CB -0.268 41.821 42.059 0.050 0.000 0.904 110 L HN 0.159 nan 8.230 nan 0.000 0.437 111 D N -1.149 119.307 120.400 0.093 0.000 2.263 111 D HA -0.185 4.456 4.640 0.001 0.000 0.208 111 D C 1.564 177.927 176.300 0.105 0.000 0.971 111 D CA 1.720 55.771 54.000 0.085 0.000 0.867 111 D CB -0.411 40.425 40.800 0.060 0.000 0.929 111 D HN 0.409 nan 8.370 nan 0.000 0.492 112 T N -4.497 110.136 114.554 0.132 0.000 3.084 112 T HA 0.094 4.445 4.350 0.001 0.000 0.270 112 T C 0.360 175.184 174.700 0.206 0.000 1.008 112 T CA -0.856 61.329 62.100 0.141 0.000 0.900 112 T CB -0.975 67.959 68.868 0.110 0.000 1.084 112 T HN 0.091 nan 8.240 nan 0.000 0.538 113 Y N 3.257 123.629 120.300 0.120 0.000 2.810 113 Y HA 0.304 4.854 4.550 0.001 0.000 0.332 113 Y C 0.031 176.051 175.900 0.200 0.000 1.243 113 Y CA 0.028 58.230 58.100 0.170 0.000 1.537 113 Y CB 0.238 38.742 38.460 0.074 0.000 1.265 113 Y HN 0.211 nan 8.280 nan 0.000 0.572 114 N N 5.533 124.188 118.700 -0.074 0.000 2.504 114 N HA 0.165 4.905 4.740 0.001 0.000 0.280 114 N C -0.085 175.262 175.510 -0.272 0.000 1.052 114 N CA -0.567 52.427 53.050 -0.094 0.000 0.887 114 N CB 1.320 39.734 38.487 -0.121 0.000 1.323 114 N HN 0.736 nan 8.380 nan 0.000 0.509 115 K N 1.666 122.001 120.400 -0.108 0.000 2.360 115 K HA -0.157 4.163 4.320 0.001 0.000 0.201 115 K C 1.554 178.026 176.600 -0.213 0.000 1.046 115 K CA 0.932 57.180 56.287 -0.066 0.000 0.940 115 K CB 0.214 32.748 32.500 0.057 0.000 0.748 115 K HN 0.590 nan 8.250 nan 0.000 0.465 116 K N 0.135 120.315 120.400 -0.366 0.000 2.211 116 K HA -0.179 4.141 4.320 0.001 0.000 0.204 116 K C 0.900 177.200 176.600 -0.501 0.000 1.047 116 K CA 1.407 57.425 56.287 -0.448 0.000 0.935 116 K CB -0.209 31.956 32.500 -0.559 0.000 0.728 116 K HN 0.133 nan 8.250 nan 0.000 0.452 117 Y N 1.739 121.709 120.300 -0.550 0.000 2.529 117 Y HA 0.150 4.701 4.550 0.001 0.000 0.290 117 Y C 1.266 176.893 175.900 -0.454 0.000 1.177 117 Y CA 0.149 57.738 58.100 -0.851 0.000 1.305 117 Y CB 0.218 37.732 38.460 -1.576 0.000 1.047 117 Y HN 0.059 nan 8.280 nan 0.000 0.522 118 K N 0.086 120.404 120.400 -0.137 0.000 2.459 118 K HA 0.265 4.585 4.320 0.001 0.000 0.193 118 K C 0.551 177.204 176.600 0.088 0.000 1.030 118 K CA 0.446 56.770 56.287 0.061 0.000 1.026 118 K CB 0.298 32.848 32.500 0.084 0.000 0.809 118 K HN 0.068 nan 8.250 nan 0.000 0.504 119 A N 0.969 123.776 122.820 -0.023 0.000 2.285 119 A HA 0.257 4.577 4.320 0.001 0.000 0.310 119 A C 0.364 177.622 177.584 -0.544 0.000 1.266 119 A CA -0.815 50.993 52.037 -0.381 0.000 0.832 119 A CB 0.060 18.563 19.000 -0.829 0.000 1.163 119 A HN 0.373 nan 8.150 nan 0.000 0.499 120 Y N 1.927 122.004 120.300 -0.372 0.000 2.274 120 Y HA -0.200 4.350 4.550 0.001 0.000 0.290 120 Y C 1.296 176.818 175.900 -0.629 0.000 1.145 120 Y CA 1.811 59.596 58.100 -0.524 0.000 1.203 120 Y CB -1.029 37.302 38.460 -0.214 0.000 0.984 120 Y HN 0.617 nan 8.280 nan 0.000 0.533 121 F N 0.278 119.681 119.950 -0.910 0.000 2.502 121 F HA 0.280 4.807 4.527 0.000 0.000 0.298 121 F C 1.005 176.606 175.800 -0.332 0.000 1.111 121 F CA -0.868 56.782 58.000 -0.584 0.000 1.445 121 F CB -0.636 37.988 39.000 -0.627 0.000 1.081 121 F HN -0.172 nan 8.300 nan 0.000 0.558 125 K N 1.131 121.654 120.400 0.206 0.000 2.156 125 K HA 0.783 5.103 4.320 0.001 0.000 0.250 125 K C -1.214 175.499 176.600 0.189 0.000 0.955 125 K CA -0.707 55.643 56.287 0.105 0.000 0.855 125 K CB 1.978 34.522 32.500 0.072 0.000 1.101 125 K HN 0.760 nan 8.250 nan 0.000 0.434 129 K N 1.595 121.971 120.400 -0.041 0.000 2.485 129 K HA 0.118 4.438 4.320 0.001 0.000 0.277 129 K C -2.329 174.221 176.600 -0.083 0.000 0.990 129 K CA -1.157 55.101 56.287 -0.049 0.000 0.994 129 K CB -0.148 32.329 32.500 -0.038 0.000 0.906 129 K HN 0.228 nan 8.250 nan 0.000 0.488 130 P HA -0.011 nan 4.420 nan 0.000 0.268 130 P C -0.667 176.545 177.300 -0.146 0.000 1.205 130 P CA 0.176 63.183 63.100 -0.155 0.000 0.771 130 P CB 0.565 32.218 31.700 -0.079 0.000 0.858 131 E N 0.025 120.072 120.200 -0.254 0.000 2.342 131 E HA 0.267 4.617 4.350 0.001 0.000 0.257 131 E C 0.374 176.997 176.600 0.038 0.000 1.150 131 E CA -0.491 55.830 56.400 -0.131 0.000 0.926 131 E CB 0.305 29.905 29.700 -0.166 0.000 1.074 131 E HN 0.466 nan 8.360 nan 0.000 0.449 132 T N -1.854 112.759 114.554 0.099 0.000 2.904 132 T HA 0.245 4.595 4.350 0.001 0.000 0.290 132 T C 0.515 175.366 174.700 0.252 0.000 1.018 132 T CA -0.986 61.205 62.100 0.151 0.000 1.075 132 T CB 0.513 69.419 68.868 0.065 0.000 0.986 132 T HN 0.413 nan 8.240 nan 0.000 0.523 133 c N 0.000 118.687 118.600 0.146 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.314 56.329 -0.025 0.000 1.963 133 c CB 0.000 42.407 42.510 -0.171 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568