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 1rzr_1_T DATA FIRST_RESID 2 DATA SEQUENCE AQKTFTVTAD SGIHARPATT LVQAASKFDS DINLEFNGKT VNLKXIMGVM DATA SEQUENCE SLGIQKGATI TISAEGSDEA DALAALEDTM SKEGLGE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 3 Q N -0.404 119.386 119.800 -0.017 0.000 2.456 3 Q HA 0.664 5.004 4.340 -0.000 0.000 0.284 3 Q C -1.954 174.022 176.000 -0.039 0.000 1.061 3 Q CA -0.674 55.124 55.803 -0.008 0.000 0.799 3 Q CB 1.967 30.698 28.738 -0.011 0.000 1.445 3 Q HN 0.215 nan 8.270 nan 0.000 0.411 4 K N 0.655 121.031 120.400 -0.041 0.000 2.610 4 K HA 0.395 4.715 4.320 -0.000 0.000 0.267 4 K C -2.060 174.399 176.600 -0.234 0.000 0.943 4 K CA -0.180 55.979 56.287 -0.214 0.000 0.862 4 K CB 2.119 34.425 32.500 -0.324 0.000 1.376 4 K HN 0.574 nan 8.250 nan 0.000 0.412 5 T N 4.146 118.473 114.554 -0.378 0.000 2.792 5 T HA 0.745 5.095 4.350 -0.000 0.000 0.280 5 T C -0.951 173.577 174.700 -0.287 0.000 0.990 5 T CA -0.340 61.667 62.100 -0.156 0.000 0.960 5 T CB 0.091 68.928 68.868 -0.052 0.000 0.939 5 T HN 0.319 nan 8.240 nan 0.000 0.439 6 F N 0.594 120.549 119.950 0.008 0.000 2.679 6 F HA 0.747 5.274 4.527 -0.000 0.000 0.341 6 F C 0.641 176.447 175.800 0.010 0.000 1.095 6 F CA -1.395 56.607 58.000 0.003 0.000 1.004 6 F CB 1.039 40.035 39.000 -0.006 0.000 1.388 6 F HN 0.426 nan 8.300 nan 0.000 0.505 7 T N -0.799 113.897 114.554 0.237 0.000 2.864 7 T HA 0.546 4.896 4.350 -0.000 0.000 0.299 7 T C -0.760 173.984 174.700 0.074 0.000 1.011 7 T CA -0.859 61.317 62.100 0.126 0.000 0.975 7 T CB 0.522 69.443 68.868 0.089 0.000 0.962 7 T HN 0.887 nan 8.240 nan 0.000 0.448 8 V N 2.306 122.232 119.914 0.021 0.000 2.599 8 V HA 0.454 4.574 4.120 -0.000 0.000 0.300 8 V C 0.826 176.917 176.094 -0.005 0.000 1.034 8 V CA 1.016 63.299 62.300 -0.028 0.000 1.115 8 V CB 0.904 32.668 31.823 -0.098 0.000 0.934 8 V HN 1.136 nan 8.190 nan 0.000 0.485 9 T N 3.427 117.980 114.554 -0.003 0.000 3.043 9 T HA 0.505 4.855 4.350 -0.000 0.000 0.272 9 T C 0.604 175.303 174.700 -0.001 0.000 0.990 9 T CA 0.435 62.539 62.100 0.006 0.000 0.897 9 T CB -0.305 68.574 68.868 0.017 0.000 1.111 9 T HN 1.499 nan 8.240 nan 0.000 0.529 10 A N 0.823 123.634 122.820 -0.014 0.000 2.340 10 A HA 0.461 4.781 4.320 -0.000 0.000 0.268 10 A C 0.683 178.264 177.584 -0.006 0.000 1.100 10 A CA -0.290 51.739 52.037 -0.012 0.000 0.803 10 A CB 0.270 19.256 19.000 -0.024 0.000 1.043 10 A HN 0.408 nan 8.150 nan 0.000 0.488 11 D N 0.561 120.964 120.400 0.004 0.000 2.378 11 D HA -0.016 4.624 4.640 -0.000 0.000 0.222 11 D C 1.358 177.675 176.300 0.028 0.000 0.980 11 D CA 1.683 55.691 54.000 0.014 0.000 0.907 11 D CB 0.222 41.030 40.800 0.013 0.000 0.899 11 D HN 0.409 nan 8.370 nan 0.000 0.527 12 S N -0.809 114.910 115.700 0.031 0.000 2.511 12 S HA 0.388 4.858 4.470 -0.000 0.000 0.214 12 S C 1.201 175.856 174.600 0.092 0.000 0.997 12 S CA 0.105 58.356 58.200 0.085 0.000 0.908 12 S CB 0.653 63.897 63.200 0.073 0.000 0.803 12 S HN 0.449 nan 8.310 nan 0.000 0.504 13 G N 2.293 111.078 108.800 -0.026 0.000 2.601 13 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 13 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 13 G C -0.309 174.443 174.900 -0.246 0.000 1.294 13 G CA -0.311 44.697 45.100 -0.153 0.000 0.912 13 G HN 0.389 nan 8.290 nan 0.000 0.574 14 I N 2.794 123.100 120.570 -0.440 0.000 2.227 14 I HA 0.367 4.537 4.170 -0.000 0.000 0.297 14 I C 0.450 176.259 176.117 -0.514 0.000 1.173 14 I CA -0.055 61.008 61.300 -0.393 0.000 1.356 14 I CB -0.281 37.499 38.000 -0.366 0.000 1.485 14 I HN 0.390 nan 8.210 nan 0.000 0.604 15 H N 2.920 121.945 119.070 -0.074 0.000 2.959 15 H HA 0.703 5.259 4.556 -0.000 0.000 0.296 15 H C 0.588 175.890 175.328 -0.044 0.000 1.421 15 H CA -0.223 55.792 56.048 -0.056 0.000 1.206 15 H CB 1.085 30.818 29.762 -0.048 0.000 1.891 15 H HN 0.408 nan 8.280 nan 0.000 0.573 16 A N 0.514 123.410 122.820 0.126 0.000 5.778 16 A HA -0.364 3.955 4.320 -0.000 0.000 0.313 16 A C 1.973 179.571 177.584 0.024 0.000 1.849 16 A CA 2.011 54.076 52.037 0.046 0.000 0.746 16 A CB -1.148 17.871 19.000 0.031 0.000 1.308 16 A HN 0.863 nan 8.150 nan 0.000 0.397 17 R N 0.164 120.670 120.500 0.011 0.000 2.094 17 R HA -0.155 4.184 4.340 -0.000 0.000 0.239 17 R C -0.426 175.870 176.300 -0.006 0.000 1.137 17 R CA 2.229 58.329 56.100 0.000 0.000 0.943 17 R CB -1.482 28.816 30.300 -0.002 0.000 0.850 17 R HN 0.644 nan 8.270 nan 0.000 0.433 18 P HA -0.280 nan 4.420 nan 0.000 0.219 18 P C 0.983 178.258 177.300 -0.041 0.000 1.161 18 P CA 2.364 65.447 63.100 -0.028 0.000 0.909 18 P CB -0.077 31.604 31.700 -0.031 0.000 0.793 19 A N -1.125 121.673 122.820 -0.038 0.000 1.930 19 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 19 A C 2.296 179.863 177.584 -0.028 0.000 1.175 19 A CA 2.429 54.437 52.037 -0.048 0.000 0.627 19 A CB -1.944 17.029 19.000 -0.045 0.000 0.815 19 A HN 0.373 nan 8.150 nan 0.000 0.443 20 T N -2.492 112.053 114.554 -0.014 0.000 2.777 20 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 20 T C 1.732 176.425 174.700 -0.012 0.000 1.040 20 T CA 2.059 64.153 62.100 -0.010 0.000 1.141 20 T CB -1.236 67.629 68.868 -0.005 0.000 0.868 20 T HN 0.372 nan 8.240 nan 0.000 0.444 21 T N 1.824 116.369 114.554 -0.014 0.000 2.977 21 T HA 0.084 4.434 4.350 -0.000 0.000 0.271 21 T C 1.646 176.338 174.700 -0.013 0.000 1.105 21 T CA 0.833 62.925 62.100 -0.013 0.000 1.116 21 T CB -0.332 68.528 68.868 -0.013 0.000 0.878 21 T HN 0.221 nan 8.240 nan 0.000 0.509 22 L N 1.152 122.360 121.223 -0.024 0.000 2.145 22 L HA 0.215 4.555 4.340 -0.000 0.000 0.201 22 L C 2.415 179.280 176.870 -0.008 0.000 1.075 22 L CA 1.139 55.960 54.840 -0.030 0.000 0.773 22 L CB -0.799 41.218 42.059 -0.069 0.000 0.936 22 L HN 0.052 nan 8.230 nan 0.000 0.451 23 V N 0.246 120.153 119.914 -0.012 0.000 2.220 23 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 23 V C 2.617 178.720 176.094 0.015 0.000 1.049 23 V CA 2.122 64.424 62.300 0.003 0.000 1.003 23 V CB -1.023 30.798 31.823 -0.003 0.000 0.634 23 V HN 0.519 nan 8.190 nan 0.000 0.444 24 Q N 0.161 119.962 119.800 0.003 0.000 2.082 24 Q HA -0.329 4.010 4.340 -0.000 0.000 0.211 24 Q C 2.436 178.439 176.000 0.005 0.000 1.002 24 Q CA 2.285 58.086 55.803 -0.003 0.000 0.868 24 Q CB -0.695 28.037 28.738 -0.011 0.000 0.931 24 Q HN 0.680 nan 8.270 nan 0.000 0.414 25 A N 0.841 123.675 122.820 0.023 0.000 1.986 25 A HA -0.092 4.227 4.320 -0.000 0.000 0.220 25 A C 2.022 179.703 177.584 0.161 0.000 1.171 25 A CA 1.764 53.840 52.037 0.064 0.000 0.640 25 A CB -0.394 18.647 19.000 0.067 0.000 0.811 25 A HN 0.405 nan 8.150 nan 0.000 0.451 26 A N -1.399 121.507 122.820 0.143 0.000 2.423 26 A HA 0.456 4.776 4.320 -0.000 0.000 0.246 26 A C 1.474 179.160 177.584 0.170 0.000 1.278 26 A CA 0.706 52.880 52.037 0.228 0.000 0.903 26 A CB -0.031 19.041 19.000 0.121 0.000 0.997 26 A HN 0.280 nan 8.150 nan 0.000 0.510 27 S N 0.055 115.800 115.700 0.076 0.000 2.539 27 S HA 0.048 4.518 4.470 -0.000 0.000 0.221 27 S C 1.171 175.751 174.600 -0.032 0.000 0.987 27 S CA -0.016 58.201 58.200 0.029 0.000 0.929 27 S CB 0.105 63.309 63.200 0.007 0.000 0.832 27 S HN 0.760 nan 8.310 nan 0.000 0.492 28 K N 0.536 120.857 120.400 -0.131 0.000 2.437 28 K HA 0.300 4.620 4.320 -0.000 0.000 0.205 28 K C -0.799 175.479 176.600 -0.537 0.000 1.026 28 K CA -0.076 56.013 56.287 -0.330 0.000 1.153 28 K CB 0.050 32.284 32.500 -0.443 0.000 0.863 28 K HN 0.122 nan 8.250 nan 0.000 0.502 29 F N 1.275 121.226 119.950 0.002 0.000 2.532 29 F HA 0.254 4.781 4.527 -0.000 0.000 0.321 29 F C 0.853 176.655 175.800 0.005 0.000 1.089 29 F CA -1.188 56.815 58.000 0.004 0.000 0.926 29 F CB 1.812 40.816 39.000 0.007 0.000 1.168 29 F HN -0.157 nan 8.300 nan 0.000 0.459 30 D N 0.201 120.711 120.400 0.183 0.000 2.137 30 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 30 D C 0.800 177.161 176.300 0.101 0.000 0.970 30 D CA 0.935 54.997 54.000 0.104 0.000 0.837 30 D CB -0.314 40.531 40.800 0.075 0.000 0.981 30 D HN 0.472 nan 8.370 nan 0.000 0.475 31 S N 1.538 117.307 115.700 0.114 0.000 2.554 31 S HA -0.056 4.414 4.470 -0.000 0.000 0.290 31 S C 0.319 174.958 174.600 0.064 0.000 1.309 31 S CA -0.426 57.814 58.200 0.068 0.000 1.047 31 S CB 0.975 64.198 63.200 0.039 0.000 0.828 31 S HN 0.001 nan 8.310 nan 0.000 0.509 32 D N 0.687 121.111 120.400 0.040 0.000 2.361 32 D HA 0.510 5.150 4.640 -0.000 0.000 0.239 32 D C -0.000 176.319 176.300 0.033 0.000 1.200 32 D CA 0.265 54.288 54.000 0.037 0.000 0.915 32 D CB 0.464 41.280 40.800 0.027 0.000 1.170 32 D HN 0.570 nan 8.370 nan 0.000 0.444 33 I N 0.709 121.299 120.570 0.034 0.000 2.753 33 I HA 0.177 4.347 4.170 -0.000 0.000 0.291 33 I C -1.416 174.718 176.117 0.029 0.000 1.425 33 I CA -0.837 60.480 61.300 0.029 0.000 1.039 33 I CB 2.076 40.098 38.000 0.037 0.000 1.349 33 I HN 0.303 nan 8.210 nan 0.000 0.430 34 N N 5.726 124.442 118.700 0.028 0.000 2.405 34 N HA 0.626 5.366 4.740 -0.000 0.000 0.274 34 N C -1.560 173.971 175.510 0.035 0.000 1.170 34 N CA -0.921 52.147 53.050 0.030 0.000 0.848 34 N CB 2.154 40.659 38.487 0.030 0.000 1.629 34 N HN 0.564 nan 8.380 nan 0.000 0.481 35 L N 0.453 121.696 121.223 0.034 0.000 2.307 35 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 35 L C -0.474 176.440 176.870 0.073 0.000 1.023 35 L CA -0.488 54.377 54.840 0.042 0.000 0.810 35 L CB 1.220 43.282 42.059 0.005 0.000 1.231 35 L HN 0.907 nan 8.230 nan 0.000 0.423 36 E N 5.011 125.273 120.200 0.103 0.000 2.221 36 E HA 0.634 4.984 4.350 -0.000 0.000 0.268 36 E C -1.685 175.053 176.600 0.231 0.000 0.933 36 E CA -0.687 55.789 56.400 0.127 0.000 0.809 36 E CB 2.320 32.070 29.700 0.082 0.000 1.190 36 E HN 0.538 nan 8.360 nan 0.000 0.406 37 F N 3.340 123.295 119.950 0.009 0.000 2.655 37 F HA 0.265 4.792 4.527 -0.000 0.000 0.324 37 F C -0.860 174.943 175.800 0.006 0.000 1.081 37 F CA -0.750 57.255 58.000 0.008 0.000 1.088 37 F CB 1.016 40.016 39.000 0.000 0.000 1.327 37 F HN 0.702 nan 8.300 nan 0.000 0.522 38 N N 3.628 121.756 118.700 -0.953 0.000 2.714 38 N HA -0.179 4.560 4.740 -0.000 0.000 0.250 38 N C 0.844 176.152 175.510 -0.336 0.000 1.117 38 N CA 2.421 55.008 53.050 -0.771 0.000 0.719 38 N CB -1.046 36.789 38.487 -1.087 0.000 1.081 38 N HN 2.002 nan 8.380 nan 0.000 0.557 39 G N -1.825 106.855 108.800 -0.199 0.000 2.339 39 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.209 39 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.209 39 G C -0.081 174.794 174.900 -0.041 0.000 1.015 39 G CA 0.345 45.387 45.100 -0.096 0.000 0.635 39 G HN 0.404 nan 8.290 nan 0.000 0.499 40 K N 1.705 122.093 120.400 -0.020 0.000 2.118 40 K HA 0.586 4.906 4.320 -0.000 0.000 0.267 40 K C -0.163 176.474 176.600 0.062 0.000 0.991 40 K CA 0.393 56.699 56.287 0.032 0.000 0.916 40 K CB 1.556 34.093 32.500 0.063 0.000 1.041 40 K HN 0.465 nan 8.250 nan 0.000 0.455 41 T N -1.834 112.751 114.554 0.053 0.000 2.861 41 T HA 0.597 4.947 4.350 -0.000 0.000 0.287 41 T C -0.267 174.463 174.700 0.049 0.000 1.003 41 T CA -0.895 61.238 62.100 0.056 0.000 0.977 41 T CB 1.318 70.209 68.868 0.039 0.000 0.996 41 T HN 0.438 nan 8.240 nan 0.000 0.448 42 V N -0.044 119.899 119.914 0.049 0.000 3.114 42 V HA 0.724 4.844 4.120 -0.000 0.000 0.308 42 V C -0.763 175.349 176.094 0.029 0.000 1.168 42 V CA -1.295 61.027 62.300 0.037 0.000 1.015 42 V CB 2.030 33.876 31.823 0.038 0.000 1.050 42 V HN 0.943 nan 8.190 nan 0.000 0.433 43 N N 2.474 121.188 118.700 0.024 0.000 2.438 43 N HA 0.094 4.833 4.740 -0.000 0.000 0.267 43 N C 0.460 175.982 175.510 0.019 0.000 1.222 43 N CA -0.133 52.931 53.050 0.022 0.000 0.930 43 N CB 0.856 39.356 38.487 0.021 0.000 1.083 43 N HN 0.943 nan 8.380 nan 0.000 0.476 44 L N 2.395 123.630 121.223 0.019 0.000 2.675 44 L HA 0.059 4.399 4.340 -0.000 0.000 0.238 44 L C 0.410 177.290 176.870 0.016 0.000 1.155 44 L CA 0.773 55.619 54.840 0.010 0.000 0.881 44 L CB -0.300 41.763 42.059 0.007 0.000 1.008 44 L HN 0.529 nan 8.230 nan 0.000 0.443 48 M N 1.055 120.661 119.600 0.011 0.000 2.287 48 M HA 0.121 4.601 4.480 -0.000 0.000 0.266 48 M C 2.160 178.471 176.300 0.018 0.000 1.079 48 M CA 2.026 57.334 55.300 0.014 0.000 1.146 48 M CB -0.141 32.467 32.600 0.013 0.000 1.374 48 M HN 0.346 nan 8.290 nan 0.000 0.435 49 G N 0.319 109.128 108.800 0.016 0.000 2.453 49 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.215 49 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.215 49 G C 1.445 176.355 174.900 0.017 0.000 1.201 49 G CA 0.804 45.916 45.100 0.019 0.000 0.784 49 G HN 0.258 nan 8.290 nan 0.000 0.545 50 V N 1.365 121.282 119.914 0.005 0.000 2.231 50 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 50 V C 2.758 178.844 176.094 -0.013 0.000 1.054 50 V CA 2.170 64.460 62.300 -0.016 0.000 1.015 50 V CB -0.488 31.316 31.823 -0.032 0.000 0.638 50 V HN 0.367 nan 8.190 nan 0.000 0.444 51 M N 0.078 119.687 119.600 0.015 0.000 2.740 51 M HA -0.037 4.443 4.480 -0.000 0.000 0.230 51 M C 1.675 178.013 176.300 0.064 0.000 1.100 51 M CA 0.492 55.827 55.300 0.059 0.000 1.047 51 M CB -0.292 32.352 32.600 0.072 0.000 1.652 51 M HN 0.383 nan 8.290 nan 0.000 0.528 52 S N 0.169 115.896 115.700 0.045 0.000 2.427 52 S HA 0.102 4.571 4.470 -0.000 0.000 0.224 52 S C 1.704 176.347 174.600 0.071 0.000 1.047 52 S CA 0.393 58.625 58.200 0.053 0.000 0.953 52 S CB -0.122 63.105 63.200 0.045 0.000 0.824 52 S HN 0.460 nan 8.310 nan 0.000 0.502 53 L N 1.482 122.744 121.223 0.064 0.000 2.129 53 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 53 L C 2.039 178.973 176.870 0.107 0.000 1.087 53 L CA 1.156 56.060 54.840 0.108 0.000 0.757 53 L CB -1.354 40.736 42.059 0.051 0.000 0.896 53 L HN 0.571 nan 8.230 nan 0.000 0.434 54 G N 0.252 109.088 108.800 0.060 0.000 2.143 54 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.248 54 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.248 54 G C 0.305 175.200 174.900 -0.009 0.000 0.991 54 G CA 0.014 45.184 45.100 0.118 0.000 0.689 54 G HN 0.351 nan 8.290 nan 0.000 0.522 55 I N 1.280 121.656 120.570 -0.323 0.000 3.085 55 I HA -0.025 4.145 4.170 -0.000 0.000 0.302 55 I C 1.142 177.052 176.117 -0.345 0.000 1.234 55 I CA 0.563 61.505 61.300 -0.596 0.000 1.396 55 I CB -0.044 37.467 38.000 -0.814 0.000 1.385 55 I HN 0.373 nan 8.210 nan 0.000 0.533 56 Q N 7.379 127.095 119.800 -0.140 0.000 2.162 56 Q HA 0.405 4.745 4.340 -0.000 0.000 0.197 56 Q C 0.063 176.031 176.000 -0.053 0.000 1.013 56 Q CA -0.986 54.801 55.803 -0.027 0.000 1.040 56 Q CB 0.208 28.978 28.738 0.053 0.000 1.114 56 Q HN 0.422 nan 8.270 nan 0.000 0.547 57 K N -0.250 120.146 120.400 -0.007 0.000 2.230 57 K HA 0.260 4.580 4.320 -0.000 0.000 0.253 57 K C 0.832 177.441 176.600 0.015 0.000 1.008 57 K CA 0.485 56.767 56.287 -0.007 0.000 0.910 57 K CB -0.347 32.158 32.500 0.009 0.000 0.994 57 K HN 0.895 nan 8.250 nan 0.000 0.495 58 G N -0.380 108.432 108.800 0.019 0.000 2.205 58 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.269 58 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.269 58 G C 0.468 175.409 174.900 0.068 0.000 0.977 58 G CA 0.911 46.035 45.100 0.040 0.000 0.652 58 G HN 1.110 nan 8.290 nan 0.000 0.539 59 A N -0.501 122.360 122.820 0.068 0.000 2.366 59 A HA 0.680 5.000 4.320 -0.000 0.000 0.249 59 A C 0.683 178.360 177.584 0.156 0.000 1.084 59 A CA 1.241 53.376 52.037 0.162 0.000 0.794 59 A CB 0.630 19.680 19.000 0.083 0.000 1.034 59 A HN 1.371 nan 8.150 nan 0.000 0.491 60 T N 0.880 115.589 114.554 0.258 0.000 2.797 60 T HA 0.619 4.969 4.350 -0.000 0.000 0.279 60 T C -0.445 174.434 174.700 0.300 0.000 0.991 60 T CA -0.386 61.839 62.100 0.208 0.000 0.979 60 T CB -0.213 68.740 68.868 0.142 0.000 0.943 60 T HN 0.887 nan 8.240 nan 0.000 0.444 61 I N 0.975 121.683 120.570 0.231 0.000 2.969 61 I HA 0.746 4.915 4.170 -0.000 0.000 0.307 61 I C -0.679 175.580 176.117 0.237 0.000 1.149 61 I CA -0.901 60.540 61.300 0.234 0.000 1.008 61 I CB 2.646 40.712 38.000 0.111 0.000 1.232 61 I HN 0.393 nan 8.210 nan 0.000 0.435 62 T N 4.395 119.066 114.554 0.196 0.000 2.840 62 T HA 0.575 4.925 4.350 -0.000 0.000 0.287 62 T C -0.653 174.145 174.700 0.163 0.000 0.991 62 T CA -0.136 62.072 62.100 0.180 0.000 0.964 62 T CB 1.049 69.981 68.868 0.107 0.000 0.954 62 T HN 0.410 nan 8.240 nan 0.000 0.438 63 I N 4.040 124.747 120.570 0.229 0.000 2.331 63 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 63 I C 0.097 176.282 176.117 0.112 0.000 0.998 63 I CA 0.184 61.584 61.300 0.166 0.000 1.267 63 I CB 1.172 39.313 38.000 0.235 0.000 1.386 63 I HN 0.632 nan 8.210 nan 0.000 0.476 64 S N 5.900 121.639 115.700 0.064 0.000 2.605 64 S HA 0.900 5.370 4.470 -0.000 0.000 0.308 64 S C -0.598 174.013 174.600 0.019 0.000 1.113 64 S CA -0.784 57.438 58.200 0.036 0.000 1.049 64 S CB 1.636 64.855 63.200 0.031 0.000 1.001 64 S HN 0.690 nan 8.310 nan 0.000 0.480 65 A N 2.638 125.459 122.820 0.001 0.000 2.340 65 A HA 0.868 5.188 4.320 -0.000 0.000 0.331 65 A C -0.247 177.329 177.584 -0.013 0.000 1.140 65 A CA -0.858 51.169 52.037 -0.016 0.000 0.801 65 A CB 0.915 19.880 19.000 -0.058 0.000 1.234 65 A HN 0.978 nan 8.150 nan 0.000 0.469 66 E N 1.585 121.782 120.200 -0.005 0.000 2.466 66 E HA 0.550 4.900 4.350 -0.000 0.000 0.308 66 E C -0.347 176.257 176.600 0.008 0.000 0.933 66 E CA -0.444 55.956 56.400 -0.000 0.000 0.800 66 E CB 0.873 30.576 29.700 0.005 0.000 1.434 66 E HN 1.475 nan 8.360 nan 0.000 0.389 67 G N 0.936 109.740 108.800 0.006 0.000 2.320 67 G HA2 0.160 4.120 3.960 -0.000 0.000 0.296 67 G HA3 0.160 4.120 3.960 -0.000 0.000 0.296 67 G C 0.433 175.343 174.900 0.017 0.000 1.306 67 G CA -0.197 44.913 45.100 0.017 0.000 0.836 67 G HN 0.487 nan 8.290 nan 0.000 0.517 68 S N -0.842 114.874 115.700 0.027 0.000 2.440 68 S HA -0.085 4.385 4.470 -0.000 0.000 0.238 68 S C 0.996 175.617 174.600 0.035 0.000 1.010 68 S CA 2.222 60.439 58.200 0.028 0.000 0.972 68 S CB -0.099 63.121 63.200 0.033 0.000 0.774 68 S HN 0.524 nan 8.310 nan 0.000 0.501 69 D N 0.728 121.157 120.400 0.049 0.000 2.389 69 D HA 0.078 4.718 4.640 -0.000 0.000 0.206 69 D C 1.567 177.849 176.300 -0.031 0.000 1.055 69 D CA 0.270 54.307 54.000 0.062 0.000 0.856 69 D CB -0.250 40.666 40.800 0.193 0.000 0.957 69 D HN 0.588 nan 8.370 nan 0.000 0.509 70 E N 1.701 121.881 120.200 -0.033 0.000 2.276 70 E HA -0.356 3.993 4.350 -0.000 0.000 0.226 70 E C 1.818 178.360 176.600 -0.097 0.000 1.090 70 E CA 1.937 58.298 56.400 -0.065 0.000 0.930 70 E CB 0.022 29.704 29.700 -0.030 0.000 0.791 70 E HN 0.239 nan 8.360 nan 0.000 0.467 71 A N 1.118 123.897 122.820 -0.068 0.000 1.844 71 A HA -0.289 4.031 4.320 -0.000 0.000 0.214 71 A C 1.844 179.363 177.584 -0.109 0.000 1.217 71 A CA 2.399 54.397 52.037 -0.065 0.000 0.644 71 A CB -1.166 17.814 19.000 -0.034 0.000 0.850 71 A HN 0.435 nan 8.150 nan 0.000 0.456 72 D N 0.181 120.518 120.400 -0.105 0.000 2.190 72 D HA -0.037 4.602 4.640 -0.000 0.000 0.200 72 D C 2.019 178.081 176.300 -0.397 0.000 0.992 72 D CA 1.560 55.477 54.000 -0.139 0.000 0.854 72 D CB -0.320 40.473 40.800 -0.012 0.000 0.936 72 D HN 0.504 nan 8.370 nan 0.000 0.462 73 A N 0.715 123.165 122.820 -0.617 0.000 1.915 73 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 73 A C 2.161 179.426 177.584 -0.531 0.000 1.198 73 A CA 1.364 52.801 52.037 -1.000 0.000 0.647 73 A CB -0.879 17.798 19.000 -0.539 0.000 0.825 73 A HN 0.261 nan 8.150 nan 0.000 0.456 74 L N -1.409 119.655 121.223 -0.264 0.000 2.005 74 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 74 L C 3.200 180.033 176.870 -0.061 0.000 1.072 74 L CA 1.195 55.970 54.840 -0.109 0.000 0.744 74 L CB -0.905 41.118 42.059 -0.060 0.000 0.895 74 L HN 0.480 nan 8.230 nan 0.000 0.433 75 A N 0.315 123.091 122.820 -0.072 0.000 1.892 75 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 75 A C 2.539 180.124 177.584 0.003 0.000 1.188 75 A CA 2.161 54.187 52.037 -0.018 0.000 0.631 75 A CB -0.833 18.159 19.000 -0.014 0.000 0.822 75 A HN 0.447 nan 8.150 nan 0.000 0.447 76 A N -0.322 122.478 122.820 -0.034 0.000 1.859 76 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 76 A C 2.182 179.804 177.584 0.062 0.000 1.198 76 A CA 1.735 53.810 52.037 0.062 0.000 0.629 76 A CB -0.764 18.342 19.000 0.177 0.000 0.830 76 A HN 0.499 nan 8.150 nan 0.000 0.446 77 L N -0.901 120.331 121.223 0.014 0.000 2.201 77 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 77 L C 2.620 179.503 176.870 0.022 0.000 1.105 77 L CA 1.472 56.320 54.840 0.015 0.000 0.775 77 L CB -0.473 41.576 42.059 -0.016 0.000 0.913 77 L HN 0.654 nan 8.230 nan 0.000 0.440 78 E N 0.523 120.789 120.200 0.110 0.000 2.047 78 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 78 E C 1.575 178.250 176.600 0.124 0.000 0.987 78 E CA 1.501 58.041 56.400 0.232 0.000 0.799 78 E CB 0.156 29.991 29.700 0.224 0.000 0.752 78 E HN 0.352 nan 8.360 nan 0.000 0.449 79 D N -0.240 120.208 120.400 0.079 0.000 2.108 79 D HA -0.158 4.482 4.640 -0.000 0.000 0.190 79 D C 1.909 178.229 176.300 0.034 0.000 0.995 79 D CA 1.914 55.947 54.000 0.055 0.000 0.834 79 D CB -0.621 40.210 40.800 0.051 0.000 0.967 79 D HN 0.116 nan 8.370 nan 0.000 0.446 80 T N 0.020 114.587 114.554 0.023 0.000 2.778 80 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 80 T C 1.788 176.465 174.700 -0.038 0.000 1.050 80 T CA 1.182 63.282 62.100 -0.001 0.000 1.137 80 T CB -0.218 68.653 68.868 0.005 0.000 0.860 80 T HN 0.048 nan 8.240 nan 0.000 0.468 81 M N 0.627 120.186 119.600 -0.069 0.000 2.099 81 M HA -0.010 4.470 4.480 -0.000 0.000 0.262 81 M C 2.465 178.735 176.300 -0.049 0.000 1.067 81 M CA 1.483 56.700 55.300 -0.138 0.000 1.124 81 M CB -0.539 31.879 32.600 -0.303 0.000 1.353 81 M HN 0.162 nan 8.290 nan 0.000 0.410 82 S N 0.354 116.061 115.700 0.011 0.000 2.335 82 S HA -0.184 4.286 4.470 -0.000 0.000 0.216 82 S C 1.843 176.452 174.600 0.015 0.000 1.032 82 S CA 1.812 60.032 58.200 0.032 0.000 1.000 82 S CB -0.442 62.792 63.200 0.056 0.000 0.928 82 S HN 0.635 nan 8.310 nan 0.000 0.434 83 K N 0.228 120.636 120.400 0.014 0.000 2.280 83 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 83 K C 1.430 178.030 176.600 -0.000 0.000 1.047 83 K CA 1.155 57.447 56.287 0.009 0.000 0.942 83 K CB -0.193 32.315 32.500 0.013 0.000 0.739 83 K HN 0.298 nan 8.250 nan 0.000 0.457 84 E N 0.737 120.931 120.200 -0.010 0.000 2.489 84 E HA 0.023 4.372 4.350 -0.000 0.000 0.193 84 E C 0.744 177.331 176.600 -0.021 0.000 1.057 84 E CA 0.559 56.949 56.400 -0.018 0.000 0.866 84 E CB 0.249 29.931 29.700 -0.030 0.000 0.916 84 E HN 0.566 nan 8.360 nan 0.000 0.500 85 G N 2.372 111.162 108.800 -0.016 0.000 2.356 85 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.296 85 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.296 85 G C 0.828 175.714 174.900 -0.022 0.000 1.022 85 G CA 1.012 46.105 45.100 -0.011 0.000 0.961 85 G HN 0.399 nan 8.290 nan 0.000 0.510 86 L N -3.075 118.120 121.223 -0.045 0.000 2.467 86 L HA 0.672 5.012 4.340 -0.000 0.000 0.213 86 L C 1.185 178.016 176.870 -0.064 0.000 1.053 86 L CA 0.581 55.383 54.840 -0.063 0.000 0.847 86 L CB 0.043 42.044 42.059 -0.097 0.000 1.075 86 L HN 0.392 nan 8.230 nan 0.000 0.479 87 G N 0.064 108.821 108.800 -0.072 0.000 2.571 87 G HA2 0.724 4.684 3.960 -0.000 0.000 0.304 87 G HA3 0.724 4.684 3.960 -0.000 0.000 0.304 87 G C -1.335 173.610 174.900 0.076 0.000 1.314 87 G CA -0.335 44.749 45.100 -0.027 0.000 0.975 87 G HN 0.129 nan 8.290 nan 0.000 0.485 88 E N 0.000 120.293 120.200 0.154 0.000 2.725 88 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 88 E CA 0.000 56.495 56.400 0.158 0.000 0.976 88 E CB 0.000 29.747 29.700 0.079 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440