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 2zkq_1_o DATA FIRST_RESID 1 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.300 177.300 0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 I N -0.259 120.311 120.570 -0.000 0.000 2.379 2 I HA 0.550 4.720 4.170 0.000 0.000 0.290 2 I C 0.390 176.508 176.117 0.001 0.000 1.063 2 I CA -0.288 61.013 61.300 0.001 0.000 1.351 2 I CB 0.841 38.841 38.000 0.000 0.000 1.410 2 I HN 0.402 nan 8.210 nan 0.000 0.505 3 T N 2.952 117.507 114.554 0.002 0.000 2.882 3 T HA 0.241 4.591 4.350 0.000 0.000 0.287 3 T C 1.361 176.063 174.700 0.003 0.000 1.014 3 T CA -0.590 61.511 62.100 0.002 0.000 1.049 3 T CB 1.450 70.320 68.868 0.003 0.000 1.001 3 T HN 0.800 nan 8.240 nan 0.000 0.525 4 K N 1.910 122.312 120.400 0.002 0.000 2.032 4 K HA -0.292 4.028 4.320 0.000 0.000 0.218 4 K C 1.785 178.387 176.600 0.004 0.000 1.054 4 K CA 2.415 58.704 56.287 0.003 0.000 0.941 4 K CB -1.115 31.386 32.500 0.002 0.000 0.720 4 K HN 0.892 nan 8.250 nan 0.000 0.449 5 E N 2.075 122.277 120.200 0.004 0.000 2.058 5 E HA -0.246 4.104 4.350 0.000 0.000 0.194 5 E C 1.949 178.554 176.600 0.008 0.000 0.997 5 E CA 2.021 58.424 56.400 0.005 0.000 0.801 5 E CB -0.391 29.312 29.700 0.005 0.000 0.746 5 E HN 0.677 nan 8.360 nan 0.000 0.450 6 E N 1.610 121.815 120.200 0.008 0.000 2.150 6 E HA -0.153 4.197 4.350 0.000 0.000 0.193 6 E C 1.958 178.567 176.600 0.015 0.000 0.985 6 E CA 1.058 57.465 56.400 0.012 0.000 0.814 6 E CB -0.104 29.602 29.700 0.010 0.000 0.752 6 E HN 0.037 nan 8.360 nan 0.000 0.466 7 K N 0.941 121.348 120.400 0.011 0.000 1.991 7 K HA -0.155 4.165 4.320 0.000 0.000 0.212 7 K C 2.267 178.878 176.600 0.017 0.000 1.049 7 K CA 1.949 58.243 56.287 0.012 0.000 0.932 7 K CB -0.595 31.908 32.500 0.005 0.000 0.717 7 K HN 0.413 nan 8.250 nan 0.000 0.441 8 Q N 0.878 120.685 119.800 0.012 0.000 2.062 8 Q HA -0.255 4.085 4.340 0.000 0.000 0.209 8 Q C 2.136 178.146 176.000 0.017 0.000 0.996 8 Q CA 2.416 58.225 55.803 0.011 0.000 0.859 8 Q CB -0.457 28.285 28.738 0.006 0.000 0.920 8 Q HN 0.451 nan 8.270 nan 0.000 0.415 9 K N 0.401 120.811 120.400 0.017 0.000 2.089 9 K HA -0.185 4.135 4.320 0.000 0.000 0.210 9 K C 1.877 178.500 176.600 0.038 0.000 1.048 9 K CA 2.021 58.319 56.287 0.019 0.000 0.926 9 K CB -0.462 32.047 32.500 0.015 0.000 0.714 9 K HN 0.028 nan 8.250 nan 0.000 0.448 10 V N 1.658 121.612 119.914 0.066 0.000 2.307 10 V HA -0.199 3.921 4.120 0.000 0.000 0.245 10 V C 2.456 178.652 176.094 0.171 0.000 1.045 10 V CA 1.731 64.115 62.300 0.140 0.000 1.024 10 V CB -0.460 31.433 31.823 0.117 0.000 0.651 10 V HN 0.319 nan 8.190 nan 0.000 0.449 11 I N 0.936 121.561 120.570 0.090 0.000 2.127 11 I HA -0.358 3.812 4.170 0.000 0.000 0.241 11 I C 2.891 179.034 176.117 0.042 0.000 1.075 11 I CA 2.310 63.649 61.300 0.065 0.000 1.334 11 I CB -0.690 37.320 38.000 0.017 0.000 1.040 11 I HN 0.487 nan 8.210 nan 0.000 0.405 12 Q N 1.837 121.644 119.800 0.011 0.000 2.124 12 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 12 Q C 1.883 177.852 176.000 -0.050 0.000 0.977 12 Q CA 1.944 57.736 55.803 -0.019 0.000 0.850 12 Q CB -0.678 28.050 28.738 -0.016 0.000 0.901 12 Q HN 0.744 nan 8.270 nan 0.000 0.429 13 E N 0.279 120.435 120.200 -0.073 0.000 2.051 13 E HA -0.180 4.170 4.350 0.000 0.000 0.192 13 E C 1.563 177.939 176.600 -0.373 0.000 0.991 13 E CA 1.156 57.427 56.400 -0.215 0.000 0.799 13 E CB -0.480 29.071 29.700 -0.249 0.000 0.748 13 E HN 0.457 nan 8.360 nan 0.000 0.449 14 F N 1.635 121.568 119.950 -0.029 0.000 2.615 14 F HA 0.268 4.795 4.527 0.000 0.000 0.297 14 F C 1.296 177.064 175.800 -0.052 0.000 1.124 14 F CA 0.220 58.201 58.000 -0.033 0.000 1.451 14 F CB 0.167 39.148 39.000 -0.032 0.000 1.103 14 F HN -0.001 nan 8.300 nan 0.000 0.569 15 A N 1.970 124.803 122.820 0.021 0.000 2.513 15 A HA 0.006 4.326 4.320 0.000 0.000 0.274 15 A C 1.694 179.232 177.584 -0.077 0.000 1.115 15 A CA -0.314 51.679 52.037 -0.073 0.000 0.792 15 A CB -0.313 18.617 19.000 -0.116 0.000 1.053 15 A HN 0.574 nan 8.150 nan 0.000 0.515 16 R N 2.137 122.598 120.500 -0.065 0.000 2.261 16 R HA -0.083 4.257 4.340 0.000 0.000 0.236 16 R C -0.177 176.251 176.300 0.213 0.000 1.141 16 R CA 1.522 57.660 56.100 0.064 0.000 1.001 16 R CB -0.774 29.611 30.300 0.142 0.000 0.866 16 R HN 0.873 nan 8.270 nan 0.000 0.468 17 F N -4.717 115.243 119.950 0.017 0.000 2.693 17 F HA 0.490 5.017 4.527 0.000 0.000 0.309 17 F C -2.390 173.417 175.800 0.013 0.000 1.129 17 F CA -2.799 55.207 58.000 0.011 0.000 0.948 17 F CB 0.620 39.626 39.000 0.011 0.000 1.315 17 F HN -0.370 nan 8.300 nan 0.000 0.447 18 P HA -0.021 nan 4.420 nan 0.000 0.217 18 P C 1.033 178.336 177.300 0.005 0.000 1.158 18 P CA 2.741 65.876 63.100 0.059 0.000 0.887 18 P CB 0.034 31.788 31.700 0.089 0.000 0.792 19 G N -3.475 105.347 108.800 0.036 0.000 2.682 19 G HA2 0.186 4.146 3.960 0.000 0.000 0.200 19 G HA3 0.186 4.146 3.960 0.000 0.000 0.200 19 G C -0.615 174.255 174.900 -0.049 0.000 1.179 19 G CA 0.591 45.694 45.100 0.005 0.000 0.718 19 G HN 0.264 nan 8.290 nan 0.000 0.685 20 D N -0.019 120.445 120.400 0.107 0.000 10.695 20 D HA -0.043 4.597 4.640 0.000 0.000 0.330 20 D C -0.211 176.162 176.300 0.121 0.000 3.085 20 D CA 1.220 55.345 54.000 0.208 0.000 2.708 20 D CB -0.806 39.965 40.800 -0.048 0.000 1.181 20 D HN 0.652 nan 8.370 nan 0.000 0.923 21 T N 0.777 115.412 114.554 0.136 0.000 2.906 21 T HA 0.733 5.083 4.350 0.000 0.000 0.295 21 T C 1.045 175.781 174.700 0.060 0.000 1.061 21 T CA -0.360 61.796 62.100 0.094 0.000 1.000 21 T CB 1.915 70.845 68.868 0.103 0.000 1.103 21 T HN 0.516 nan 8.240 nan 0.000 0.486 22 G N 0.506 109.334 108.800 0.046 0.000 2.833 22 G HA2 0.230 4.190 3.960 0.000 0.000 0.210 22 G HA3 0.230 4.190 3.960 0.000 0.000 0.210 22 G C 0.731 175.657 174.900 0.042 0.000 1.139 22 G CA 0.241 45.363 45.100 0.036 0.000 0.771 22 G HN 1.117 nan 8.290 nan 0.000 0.535 23 S N 0.659 116.392 115.700 0.055 0.000 2.571 23 S HA -0.013 4.457 4.470 0.000 0.000 0.298 23 S C 1.692 176.333 174.600 0.069 0.000 1.280 23 S CA 0.998 59.237 58.200 0.065 0.000 1.052 23 S CB 0.593 63.836 63.200 0.072 0.000 0.799 23 S HN 0.179 nan 8.310 nan 0.000 0.501 24 T N 4.005 118.612 114.554 0.089 0.000 2.624 24 T HA -0.198 4.152 4.350 0.000 0.000 0.268 24 T C 1.514 176.266 174.700 0.085 0.000 1.041 24 T CA 2.255 64.418 62.100 0.104 0.000 1.159 24 T CB -0.780 68.189 68.868 0.170 0.000 0.863 24 T HN 0.849 nan 8.240 nan 0.000 0.434 25 E N 0.746 120.993 120.200 0.078 0.000 2.048 25 E HA -0.135 4.215 4.350 0.000 0.000 0.202 25 E C 2.378 179.000 176.600 0.036 0.000 1.021 25 E CA 1.245 57.679 56.400 0.056 0.000 0.825 25 E CB -0.994 28.738 29.700 0.053 0.000 0.756 25 E HN 0.324 nan 8.360 nan 0.000 0.454 26 V N 0.925 120.862 119.914 0.040 0.000 2.237 26 V HA -0.339 3.781 4.120 0.000 0.000 0.245 26 V C 2.301 178.404 176.094 0.015 0.000 1.046 26 V CA 2.239 64.551 62.300 0.020 0.000 1.007 26 V CB -0.872 30.977 31.823 0.043 0.000 0.638 26 V HN 0.277 nan 8.190 nan 0.000 0.445 27 Q N -0.271 119.546 119.800 0.029 0.000 2.103 27 Q HA -0.268 4.072 4.340 0.000 0.000 0.213 27 Q C 2.309 178.321 176.000 0.019 0.000 1.008 27 Q CA 2.567 58.384 55.803 0.023 0.000 0.879 27 Q CB -0.665 28.091 28.738 0.030 0.000 0.946 27 Q HN 0.569 nan 8.270 nan 0.000 0.413 28 V N 0.858 120.790 119.914 0.031 0.000 2.255 28 V HA -0.323 3.797 4.120 0.000 0.000 0.247 28 V C 2.328 178.425 176.094 0.004 0.000 1.051 28 V CA 1.918 64.234 62.300 0.027 0.000 1.018 28 V CB -1.224 30.626 31.823 0.045 0.000 0.641 28 V HN 0.487 nan 8.190 nan 0.000 0.445 29 A N -0.002 122.814 122.820 -0.006 0.000 1.873 29 A HA -0.196 4.124 4.320 0.000 0.000 0.218 29 A C 2.207 179.772 177.584 -0.033 0.000 1.193 29 A CA 1.952 53.973 52.037 -0.026 0.000 0.629 29 A CB -0.657 18.319 19.000 -0.039 0.000 0.826 29 A HN 0.397 nan 8.150 nan 0.000 0.447 30 L N -0.694 120.510 121.223 -0.032 0.000 1.990 30 L HA -0.204 4.136 4.340 0.000 0.000 0.213 30 L C 2.628 179.485 176.870 -0.023 0.000 1.072 30 L CA 1.962 56.782 54.840 -0.033 0.000 0.755 30 L CB -1.489 40.555 42.059 -0.026 0.000 0.889 30 L HN 0.515 nan 8.230 nan 0.000 0.432 31 L N -0.414 120.801 121.223 -0.014 0.000 1.997 31 L HA -0.345 3.995 4.340 0.000 0.000 0.216 31 L C 2.562 179.424 176.870 -0.015 0.000 1.074 31 L CA 2.183 57.016 54.840 -0.011 0.000 0.763 31 L CB -0.406 41.653 42.059 -0.000 0.000 0.890 31 L HN 0.344 nan 8.230 nan 0.000 0.434 32 T N 0.374 114.919 114.554 -0.015 0.000 2.624 32 T HA -0.337 4.013 4.350 0.000 0.000 0.268 32 T C 1.789 176.476 174.700 -0.022 0.000 1.041 32 T CA 1.986 64.075 62.100 -0.019 0.000 1.159 32 T CB -0.549 68.306 68.868 -0.022 0.000 0.863 32 T HN 0.343 nan 8.240 nan 0.000 0.434 33 L N 0.655 121.862 121.223 -0.026 0.000 1.971 33 L HA -0.254 4.086 4.340 0.000 0.000 0.215 33 L C 2.928 179.784 176.870 -0.023 0.000 1.072 33 L CA 1.774 56.598 54.840 -0.027 0.000 0.758 33 L CB -0.287 41.751 42.059 -0.035 0.000 0.889 33 L HN 0.250 nan 8.230 nan 0.000 0.433 34 R N 0.031 120.516 120.500 -0.025 0.000 2.112 34 R HA -0.244 4.096 4.340 0.000 0.000 0.242 34 R C 2.222 178.508 176.300 -0.023 0.000 1.137 34 R CA 2.378 58.462 56.100 -0.026 0.000 0.944 34 R CB -0.835 29.450 30.300 -0.026 0.000 0.857 34 R HN 0.621 nan 8.270 nan 0.000 0.435 35 I N 0.362 120.920 120.570 -0.021 0.000 2.286 35 I HA -0.202 3.968 4.170 0.000 0.000 0.245 35 I C 1.840 177.949 176.117 -0.013 0.000 1.104 35 I CA 1.857 63.144 61.300 -0.020 0.000 1.397 35 I CB -0.702 37.285 38.000 -0.022 0.000 1.072 35 I HN 0.075 nan 8.210 nan 0.000 0.417 36 N N 2.104 120.797 118.700 -0.011 0.000 2.106 36 N HA -0.275 4.465 4.740 0.000 0.000 0.188 36 N C 2.022 177.535 175.510 0.004 0.000 1.029 36 N CA 1.820 54.866 53.050 -0.005 0.000 0.848 36 N CB -0.816 37.665 38.487 -0.009 0.000 1.007 36 N HN 0.412 nan 8.380 nan 0.000 0.423 37 R N -0.172 120.329 120.500 0.001 0.000 2.094 37 R HA -0.129 4.211 4.340 0.000 0.000 0.239 37 R C 2.106 178.426 176.300 0.034 0.000 1.137 37 R CA 1.607 57.714 56.100 0.011 0.000 0.943 37 R CB -0.581 29.716 30.300 -0.005 0.000 0.850 37 R HN 0.343 nan 8.270 nan 0.000 0.433 38 L N 0.694 121.929 121.223 0.019 0.000 2.017 38 L HA -0.150 4.190 4.340 0.000 0.000 0.208 38 L C 2.241 179.157 176.870 0.076 0.000 1.073 38 L CA 1.952 56.819 54.840 0.046 0.000 0.745 38 L CB -0.420 41.638 42.059 -0.002 0.000 0.894 38 L HN 0.152 nan 8.230 nan 0.000 0.432 39 S N -0.482 115.237 115.700 0.032 0.000 2.374 39 S HA -0.213 4.257 4.470 0.000 0.000 0.227 39 S C 1.789 176.412 174.600 0.039 0.000 1.037 39 S CA 1.451 59.667 58.200 0.026 0.000 1.024 39 S CB -0.420 62.784 63.200 0.007 0.000 0.861 39 S HN 0.505 nan 8.310 nan 0.000 0.456 40 E N 0.713 120.938 120.200 0.042 0.000 2.023 40 E HA -0.216 4.134 4.350 0.000 0.000 0.196 40 E C 1.958 178.593 176.600 0.058 0.000 1.003 40 E CA 1.528 57.953 56.400 0.043 0.000 0.809 40 E CB -0.718 29.006 29.700 0.039 0.000 0.755 40 E HN 0.690 nan 8.360 nan 0.000 0.449 41 H N 1.042 120.117 119.070 0.009 0.000 2.292 41 H HA -0.128 4.428 4.556 0.000 0.000 0.292 41 H C 2.122 177.483 175.328 0.055 0.000 1.100 41 H CA 2.032 58.085 56.048 0.007 0.000 1.238 41 H CB -0.366 29.362 29.762 -0.056 0.000 1.355 41 H HN 0.040 nan 8.280 nan 0.000 0.484 42 L N 0.029 121.246 121.223 -0.010 0.000 2.465 42 L HA -0.100 4.240 4.340 0.000 0.000 0.224 42 L C 2.390 179.263 176.870 0.004 0.000 1.145 42 L CA 0.466 55.313 54.840 0.012 0.000 0.834 42 L CB -0.310 41.816 42.059 0.112 0.000 0.944 42 L HN 0.226 nan 8.230 nan 0.000 0.451 43 K N 0.265 120.663 120.400 -0.003 0.000 2.026 43 K HA -0.039 4.281 4.320 0.000 0.000 0.208 43 K C 1.120 177.703 176.600 -0.028 0.000 1.048 43 K CA 0.853 57.136 56.287 -0.007 0.000 0.929 43 K CB -0.305 32.195 32.500 0.000 0.000 0.713 43 K HN 0.120 nan 8.250 nan 0.000 0.439 44 V N 0.392 120.282 119.914 -0.040 0.000 3.641 44 V HA -0.011 4.109 4.120 0.000 0.000 0.286 44 V C 0.359 176.415 176.094 -0.064 0.000 1.027 44 V CA -0.205 62.055 62.300 -0.066 0.000 1.032 44 V CB 0.004 31.801 31.823 -0.043 0.000 1.238 44 V HN 0.543 nan 8.190 nan 0.000 0.439 45 H N -1.366 117.590 119.070 -0.189 0.000 2.776 45 H HA -0.184 4.372 4.556 0.000 0.000 0.300 45 H C 1.320 176.564 175.328 -0.140 0.000 1.161 45 H CA 0.919 56.855 56.048 -0.188 0.000 1.147 45 H CB -1.462 28.092 29.762 -0.348 0.000 1.366 45 H HN 0.635 nan 8.280 nan 0.000 0.397 46 K N 0.191 120.561 120.400 -0.050 0.000 2.218 46 K HA -0.224 4.096 4.320 0.000 0.000 0.205 46 K C 1.830 178.329 176.600 -0.169 0.000 1.046 46 K CA 1.719 57.955 56.287 -0.085 0.000 0.933 46 K CB -0.045 32.407 32.500 -0.080 0.000 0.728 46 K HN 0.279 nan 8.250 nan 0.000 0.454 47 K N 1.022 121.353 120.400 -0.114 0.000 2.209 47 K HA -0.098 4.222 4.320 0.000 0.000 0.204 47 K C 0.731 177.271 176.600 -0.100 0.000 1.048 47 K CA 0.778 57.000 56.287 -0.108 0.000 0.940 47 K CB -0.115 32.386 32.500 0.001 0.000 0.729 47 K HN 0.039 nan 8.250 nan 0.000 0.451 48 D N 0.434 120.829 120.400 -0.007 0.000 2.597 48 D HA -0.023 4.617 4.640 0.000 0.000 0.228 48 D C 0.260 176.646 176.300 0.143 0.000 1.120 48 D CA 0.157 54.221 54.000 0.106 0.000 1.083 48 D CB -0.286 40.617 40.800 0.171 0.000 1.116 48 D HN 0.267 nan 8.370 nan 0.000 0.487 49 H N 0.485 119.679 119.070 0.207 0.000 2.353 49 H HA -0.183 4.373 4.556 0.000 0.000 0.298 49 H C 1.343 176.823 175.328 0.254 0.000 1.103 49 H CA 2.027 58.186 56.048 0.185 0.000 1.293 49 H CB -0.003 29.827 29.762 0.113 0.000 1.372 49 H HN 0.471 nan 8.280 nan 0.000 0.501 50 H N -0.192 118.998 119.070 0.201 0.000 2.251 50 H HA -0.182 4.374 4.556 0.000 0.000 0.294 50 H C 2.613 178.006 175.328 0.110 0.000 1.078 50 H CA 1.809 57.934 56.048 0.128 0.000 1.246 50 H CB -0.835 28.982 29.762 0.091 0.000 1.358 50 H HN 0.436 nan 8.280 nan 0.000 0.488 51 S N 0.322 116.166 115.700 0.241 0.000 2.382 51 S HA -0.272 4.198 4.470 0.000 0.000 0.228 51 S C 2.110 176.798 174.600 0.147 0.000 1.027 51 S CA 1.414 59.697 58.200 0.138 0.000 0.991 51 S CB -0.550 62.698 63.200 0.080 0.000 0.823 51 S HN 0.583 nan 8.310 nan 0.000 0.469 52 H N 2.269 121.400 119.070 0.102 0.000 2.289 52 H HA -0.108 4.448 4.556 0.000 0.000 0.296 52 H C 2.512 177.881 175.328 0.067 0.000 1.091 52 H CA 2.193 58.285 56.048 0.075 0.000 1.274 52 H CB -0.420 29.374 29.762 0.054 0.000 1.364 52 H HN 0.441 nan 8.280 nan 0.000 0.490 53 R N 0.144 120.773 120.500 0.215 0.000 2.113 53 R HA -0.158 4.182 4.340 0.000 0.000 0.244 53 R C 2.589 178.915 176.300 0.043 0.000 1.142 53 R CA 1.517 57.687 56.100 0.117 0.000 0.953 53 R CB -0.803 29.556 30.300 0.098 0.000 0.860 53 R HN 0.468 nan 8.270 nan 0.000 0.438 54 G N 1.666 110.492 108.800 0.044 0.000 2.649 54 G HA2 -0.365 3.595 3.960 0.000 0.000 0.220 54 G HA3 -0.365 3.595 3.960 0.000 0.000 0.220 54 G C 1.310 176.195 174.900 -0.025 0.000 1.189 54 G CA 1.234 46.340 45.100 0.011 0.000 0.777 54 G HN 0.347 nan 8.290 nan 0.000 0.602 55 L N 0.083 121.267 121.223 -0.065 0.000 1.990 55 L HA -0.078 4.262 4.340 0.000 0.000 0.213 55 L C 2.839 179.651 176.870 -0.095 0.000 1.072 55 L CA 1.678 56.452 54.840 -0.110 0.000 0.755 55 L CB -0.677 41.254 42.059 -0.214 0.000 0.889 55 L HN 0.221 nan 8.230 nan 0.000 0.432 56 L N -1.242 119.921 121.223 -0.101 0.000 1.997 56 L HA -0.325 4.015 4.340 0.000 0.000 0.216 56 L C 2.525 179.385 176.870 -0.018 0.000 1.074 56 L CA 2.389 57.203 54.840 -0.045 0.000 0.763 56 L CB -0.815 41.244 42.059 0.000 0.000 0.890 56 L HN 0.293 nan 8.230 nan 0.000 0.434 57 M N -1.914 117.680 119.600 -0.010 0.000 2.082 57 M HA -0.326 4.154 4.480 0.000 0.000 0.258 57 M C 2.393 178.689 176.300 -0.007 0.000 1.071 57 M CA 2.015 57.313 55.300 -0.004 0.000 1.103 57 M CB -0.540 32.059 32.600 -0.001 0.000 1.307 57 M HN 0.268 nan 8.290 nan 0.000 0.409 58 M N 0.071 119.662 119.600 -0.015 0.000 2.115 58 M HA -0.219 4.261 4.480 0.000 0.000 0.258 58 M C 2.323 178.617 176.300 -0.009 0.000 1.071 58 M CA 2.267 57.559 55.300 -0.014 0.000 1.100 58 M CB -0.983 31.603 32.600 -0.023 0.000 1.292 58 M HN 0.385 nan 8.290 nan 0.000 0.415 59 V N -1.543 118.362 119.914 -0.016 0.000 2.392 59 V HA -0.119 4.001 4.120 0.000 0.000 0.249 59 V C 2.162 178.261 176.094 0.008 0.000 1.059 59 V CA 2.164 64.460 62.300 -0.007 0.000 1.051 59 V CB -2.204 29.609 31.823 -0.017 0.000 0.658 59 V HN 0.551 nan 8.190 nan 0.000 0.455 60 G N -0.504 108.299 108.800 0.006 0.000 2.421 60 G HA2 -0.315 3.645 3.960 0.000 0.000 0.216 60 G HA3 -0.315 3.645 3.960 0.000 0.000 0.216 60 G C 1.532 176.444 174.900 0.020 0.000 1.171 60 G CA 1.048 46.156 45.100 0.014 0.000 0.775 60 G HN 0.575 nan 8.290 nan 0.000 0.543 61 Q N 0.472 120.281 119.800 0.015 0.000 2.050 61 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 61 Q C 2.460 178.479 176.000 0.033 0.000 0.980 61 Q CA 1.598 57.412 55.803 0.018 0.000 0.840 61 Q CB -0.432 28.311 28.738 0.008 0.000 0.898 61 Q HN 0.491 nan 8.270 nan 0.000 0.424 62 R N 0.136 120.655 120.500 0.032 0.000 2.171 62 R HA -0.267 4.073 4.340 0.000 0.000 0.232 62 R C 2.373 178.720 176.300 0.079 0.000 1.116 62 R CA 2.572 58.700 56.100 0.047 0.000 0.901 62 R CB -0.524 29.794 30.300 0.030 0.000 0.850 62 R HN 0.494 nan 8.270 nan 0.000 0.431 63 R N 0.278 120.822 120.500 0.074 0.000 2.154 63 R HA -0.198 4.142 4.340 0.000 0.000 0.248 63 R C 2.330 178.686 176.300 0.093 0.000 1.155 63 R CA 1.810 57.968 56.100 0.098 0.000 0.979 63 R CB -0.648 29.695 30.300 0.073 0.000 0.869 63 R HN 0.288 nan 8.270 nan 0.000 0.452 64 R N 1.148 121.690 120.500 0.068 0.000 2.061 64 R HA -0.024 4.316 4.340 0.000 0.000 0.230 64 R C 2.519 178.878 176.300 0.099 0.000 1.140 64 R CA 1.535 57.673 56.100 0.064 0.000 0.940 64 R CB -0.303 30.021 30.300 0.040 0.000 0.839 64 R HN 0.280 nan 8.270 nan 0.000 0.429 65 L N 1.080 122.365 121.223 0.103 0.000 2.021 65 L HA -0.281 4.059 4.340 0.000 0.000 0.215 65 L C 2.597 179.590 176.870 0.206 0.000 1.074 65 L CA 1.414 56.343 54.840 0.149 0.000 0.760 65 L CB -0.673 41.453 42.059 0.112 0.000 0.889 65 L HN 0.312 nan 8.230 nan 0.000 0.433 66 L N -0.514 120.841 121.223 0.220 0.000 1.944 66 L HA -0.314 4.026 4.340 0.000 0.000 0.218 66 L C 2.851 179.636 176.870 -0.143 0.000 1.075 66 L CA 1.774 56.861 54.840 0.412 0.000 0.767 66 L CB -0.685 41.661 42.059 0.478 0.000 0.890 66 L HN 0.283 nan 8.230 nan 0.000 0.434 67 R N -0.991 119.426 120.500 -0.138 0.000 2.119 67 R HA -0.283 4.057 4.340 0.000 0.000 0.246 67 R C 2.455 178.591 176.300 -0.272 0.000 1.146 67 R CA 2.059 57.976 56.100 -0.305 0.000 0.962 67 R CB -0.595 29.650 30.300 -0.092 0.000 0.863 67 R HN 0.311 nan 8.270 nan 0.000 0.442 68 Y N 0.884 121.088 120.300 -0.160 0.000 2.053 68 Y HA -0.308 4.242 4.550 0.000 0.000 0.277 68 Y C 2.056 177.881 175.900 -0.125 0.000 1.159 68 Y CA 1.897 59.932 58.100 -0.109 0.000 1.125 68 Y CB -0.552 37.879 38.460 -0.048 0.000 0.969 68 Y HN 0.104 nan 8.280 nan 0.000 0.492 69 L N 0.811 121.860 121.223 -0.290 0.000 2.042 69 L HA -0.271 4.069 4.340 0.000 0.000 0.210 69 L C 2.173 178.869 176.870 -0.290 0.000 1.076 69 L CA 2.097 56.806 54.840 -0.219 0.000 0.749 69 L CB -1.217 40.923 42.059 0.135 0.000 0.893 69 L HN 0.505 nan 8.230 nan 0.000 0.432 70 Q N -0.746 118.674 119.800 -0.633 0.000 2.012 70 Q HA -0.322 4.018 4.340 0.000 0.000 0.211 70 Q C 2.312 178.121 176.000 -0.317 0.000 1.009 70 Q CA 2.477 57.956 55.803 -0.540 0.000 0.866 70 Q CB -0.356 27.956 28.738 -0.710 0.000 0.945 70 Q HN 0.440 nan 8.270 nan 0.000 0.414 71 R N 0.301 120.583 120.500 -0.363 0.000 2.081 71 R HA -0.185 4.155 4.340 0.000 0.000 0.235 71 R C 2.015 178.156 176.300 -0.265 0.000 1.131 71 R CA 1.677 57.617 56.100 -0.266 0.000 0.960 71 R CB 0.023 30.176 30.300 -0.245 0.000 0.856 71 R HN 0.173 nan 8.270 nan 0.000 0.436 72 E N 0.542 120.494 120.200 -0.413 0.000 2.014 72 E HA -0.095 4.255 4.350 0.000 0.000 0.190 72 E C -0.093 176.393 176.600 -0.190 0.000 0.980 72 E CA 1.171 57.359 56.400 -0.352 0.000 0.807 72 E CB 0.100 29.414 29.700 -0.643 0.000 0.770 72 E HN 0.102 nan 8.360 nan 0.000 0.451 73 D N -0.463 119.839 120.400 -0.163 0.000 2.479 73 D HA 0.143 4.783 4.640 0.000 0.000 0.247 73 D C -2.057 174.218 176.300 -0.041 0.000 1.119 73 D CA -2.254 51.703 54.000 -0.071 0.000 0.922 73 D CB 1.010 41.792 40.800 -0.029 0.000 1.014 73 D HN -0.065 nan 8.370 nan 0.000 0.510 74 P HA -0.190 nan 4.420 nan 0.000 0.217 74 P C 1.216 178.547 177.300 0.052 0.000 1.151 74 P CA 0.974 64.069 63.100 -0.009 0.000 0.849 74 P CB 0.515 32.198 31.700 -0.028 0.000 0.787 75 E N 0.121 120.340 120.200 0.031 0.000 2.013 75 E HA -0.258 4.092 4.350 0.000 0.000 0.202 75 E C 2.201 178.831 176.600 0.050 0.000 1.018 75 E CA 1.375 57.795 56.400 0.034 0.000 0.834 75 E CB -0.290 29.421 29.700 0.018 0.000 0.770 75 E HN 0.013 nan 8.360 nan 0.000 0.459 76 R N -0.806 119.724 120.500 0.050 0.000 2.103 76 R HA -0.216 4.124 4.340 0.000 0.000 0.242 76 R C 2.467 178.799 176.300 0.054 0.000 1.142 76 R CA 1.712 57.839 56.100 0.045 0.000 0.960 76 R CB -0.670 29.659 30.300 0.049 0.000 0.858 76 R HN 0.398 nan 8.270 nan 0.000 0.439 77 Y N 1.672 121.960 120.300 -0.020 0.000 2.081 77 Y HA -0.305 4.245 4.550 0.000 0.000 0.280 77 Y C 2.355 178.247 175.900 -0.012 0.000 1.163 77 Y CA 1.709 59.798 58.100 -0.018 0.000 1.135 77 Y CB -0.255 38.186 38.460 -0.031 0.000 0.970 77 Y HN -0.056 nan 8.280 nan 0.000 0.498 78 R N -0.259 120.320 120.500 0.132 0.000 2.190 78 R HA -0.340 4.000 4.340 0.000 0.000 0.255 78 R C 2.407 178.650 176.300 -0.094 0.000 1.143 78 R CA 1.826 57.955 56.100 0.048 0.000 0.965 78 R CB -0.951 29.382 30.300 0.056 0.000 0.889 78 R HN 0.505 nan 8.270 nan 0.000 0.448 79 A N 1.053 123.811 122.820 -0.103 0.000 1.873 79 A HA -0.114 4.206 4.320 0.000 0.000 0.215 79 A C 2.240 179.703 177.584 -0.202 0.000 1.186 79 A CA 1.144 53.110 52.037 -0.118 0.000 0.616 79 A CB -0.544 18.413 19.000 -0.071 0.000 0.823 79 A HN 0.187 nan 8.150 nan 0.000 0.442 80 L N -0.653 120.387 121.223 -0.305 0.000 1.971 80 L HA -0.235 4.105 4.340 0.000 0.000 0.215 80 L C 2.586 179.180 176.870 -0.461 0.000 1.072 80 L CA 1.909 56.527 54.840 -0.371 0.000 0.758 80 L CB -0.784 41.051 42.059 -0.372 0.000 0.889 80 L HN 0.480 nan 8.230 nan 0.000 0.433 81 I N -0.125 119.957 120.570 -0.813 0.000 2.118 81 I HA -0.368 3.802 4.170 0.000 0.000 0.241 81 I C 2.718 178.720 176.117 -0.190 0.000 1.070 81 I CA 1.779 62.810 61.300 -0.449 0.000 1.327 81 I CB -0.038 37.781 38.000 -0.301 0.000 1.034 81 I HN 0.411 nan 8.210 nan 0.000 0.405 82 E N 0.892 120.994 120.200 -0.162 0.000 2.012 82 E HA -0.351 3.999 4.350 0.000 0.000 0.197 82 E C 2.307 178.859 176.600 -0.080 0.000 1.007 82 E CA 1.899 58.246 56.400 -0.089 0.000 0.816 82 E CB -0.236 29.421 29.700 -0.071 0.000 0.762 82 E HN 0.376 nan 8.360 nan 0.000 0.451 83 K N 0.198 120.542 120.400 -0.094 0.000 2.113 83 K HA -0.155 4.165 4.320 0.000 0.000 0.208 83 K C 2.143 178.706 176.600 -0.062 0.000 1.047 83 K CA 1.414 57.658 56.287 -0.071 0.000 0.928 83 K CB -0.117 32.338 32.500 -0.075 0.000 0.716 83 K HN 0.233 nan 8.250 nan 0.000 0.446 84 L N 0.260 121.437 121.223 -0.076 0.000 2.478 84 L HA 0.091 4.431 4.340 0.000 0.000 0.223 84 L C 1.148 177.997 176.870 -0.036 0.000 1.140 84 L CA 0.195 55.003 54.840 -0.053 0.000 0.842 84 L CB -0.826 41.198 42.059 -0.059 0.000 0.953 84 L HN 0.465 nan 8.230 nan 0.000 0.452 85 G N 0.000 108.778 108.800 -0.037 0.000 5.446 85 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 85 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 85 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 85 G HN 0.000 nan 8.290 nan 0.000 0.925