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 3nx6_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKPLHDRVV VKPIXXXXXX XXXXXXXXXX XXXSTKGEVV AIGAGKPLDN DATA SEQUENCE GSLHAPVVKV GDKVIYGQYA GSSYKSEGVE YKVLREDDIL AVIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.579 174.600 -0.034 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 I N 4.043 124.590 120.570 -0.039 0.000 3.252 3 I HA -0.053 4.118 4.170 0.001 0.000 0.331 3 I C -0.012 176.030 176.117 -0.125 0.000 1.237 3 I CA 0.966 62.189 61.300 -0.128 0.000 1.436 3 I CB 0.335 38.195 38.000 -0.233 0.000 1.338 3 I HN 0.373 nan 8.210 nan 0.000 0.512 4 K N 10.234 130.563 120.400 -0.118 0.000 2.404 4 K HA 0.481 4.802 4.320 0.001 0.000 0.257 4 K C -2.438 174.101 176.600 -0.101 0.000 1.026 4 K CA -1.686 54.547 56.287 -0.090 0.000 0.951 4 K CB 1.101 33.563 32.500 -0.062 0.000 1.203 4 K HN 0.387 nan 8.250 nan 0.000 0.446 5 P HA 0.133 nan 4.420 nan 0.000 0.271 5 P C -0.754 176.518 177.300 -0.048 0.000 1.218 5 P CA -0.574 62.474 63.100 -0.087 0.000 0.780 5 P CB 0.726 32.382 31.700 -0.072 0.000 0.901 6 L N 3.048 124.241 121.223 -0.049 0.000 2.352 6 L HA 0.393 4.734 4.340 0.001 0.000 0.269 6 L C 1.081 178.014 176.870 0.105 0.000 1.034 6 L CA -0.050 54.788 54.840 -0.003 0.000 0.806 6 L CB -0.109 41.869 42.059 -0.136 0.000 1.244 6 L HN 0.547 nan 8.230 nan 0.000 0.447 7 H N 0.581 119.641 119.070 -0.016 0.000 1.452 7 H HA -0.250 4.307 4.556 0.001 0.000 0.090 7 H C 0.476 175.803 175.328 -0.002 0.000 0.648 7 H CA 1.386 57.433 56.048 -0.002 0.000 1.901 7 H CB -0.906 28.856 29.762 0.000 0.000 2.257 7 H HN 0.866 nan 8.280 nan 0.000 0.961 8 D N 2.122 122.617 120.400 0.159 0.000 2.463 8 D HA 0.102 4.742 4.640 0.001 0.000 0.224 8 D C 0.034 176.358 176.300 0.041 0.000 1.174 8 D CA -0.191 53.853 54.000 0.072 0.000 0.829 8 D CB 0.142 40.990 40.800 0.081 0.000 0.993 8 D HN 0.153 nan 8.370 nan 0.000 0.497 9 R N 0.212 120.732 120.500 0.033 0.000 2.594 9 R HA 0.471 4.812 4.340 0.001 0.000 0.272 9 R C -0.246 176.043 176.300 -0.017 0.000 1.074 9 R CA -0.426 55.671 56.100 -0.005 0.000 1.105 9 R CB 1.438 31.719 30.300 -0.031 0.000 1.008 9 R HN -0.044 nan 8.270 nan 0.000 0.472 10 V N 2.386 122.282 119.914 -0.030 0.000 2.686 10 V HA 0.235 4.356 4.120 0.001 0.000 0.306 10 V C -0.282 175.791 176.094 -0.034 0.000 1.065 10 V CA -0.935 61.347 62.300 -0.030 0.000 0.894 10 V CB 2.419 34.225 31.823 -0.028 0.000 1.004 10 V HN 0.426 nan 8.190 nan 0.000 0.424 11 V N 5.221 125.127 119.914 -0.014 0.000 2.407 11 V HA 0.552 4.672 4.120 0.001 0.000 0.278 11 V C -0.102 176.030 176.094 0.063 0.000 1.037 11 V CA -0.466 61.857 62.300 0.038 0.000 0.900 11 V CB 1.566 33.410 31.823 0.035 0.000 0.983 11 V HN 0.588 nan 8.190 nan 0.000 0.459 12 V N 4.674 124.635 119.914 0.078 0.000 2.604 12 V HA 0.476 4.596 4.120 0.001 0.000 0.305 12 V C -0.120 176.081 176.094 0.178 0.000 1.043 12 V CA -0.961 61.377 62.300 0.064 0.000 0.888 12 V CB 2.080 33.805 31.823 -0.163 0.000 0.995 12 V HN 0.901 nan 8.190 nan 0.000 0.429 13 K N 6.000 126.511 120.400 0.183 0.000 2.240 13 K HA 0.533 4.854 4.320 0.001 0.000 0.271 13 K C -2.730 173.918 176.600 0.080 0.000 1.018 13 K CA -1.808 54.537 56.287 0.097 0.000 0.874 13 K CB 1.735 34.307 32.500 0.119 0.000 1.098 13 K HN 0.342 nan 8.250 nan 0.000 0.458 14 P HA 0.150 nan 4.420 nan 0.000 0.271 14 P C -0.897 176.419 177.300 0.026 0.000 1.218 14 P CA -0.360 62.804 63.100 0.107 0.000 0.780 14 P CB 0.545 32.301 31.700 0.093 0.000 0.901 36 T N -0.309 113.966 114.554 -0.465 0.000 2.903 36 T HA 0.737 5.088 4.350 0.001 0.000 0.299 36 T C -0.941 173.346 174.700 -0.689 0.000 1.093 36 T CA -1.102 60.688 62.100 -0.517 0.000 1.002 36 T CB 1.533 70.111 68.868 -0.483 0.000 1.127 36 T HN 0.822 nan 8.240 nan 0.000 0.488 37 K N 0.268 120.431 120.400 -0.395 0.000 2.106 37 K HA 0.815 5.136 4.320 0.001 0.000 0.246 37 K C 0.124 176.661 176.600 -0.104 0.000 0.987 37 K CA -1.084 55.056 56.287 -0.244 0.000 0.904 37 K CB 1.462 33.898 32.500 -0.107 0.000 1.071 37 K HN 1.029 nan 8.250 nan 0.000 0.453 38 G N 0.176 109.029 108.800 0.087 0.000 2.466 38 G HA2 0.216 4.176 3.960 0.001 0.000 0.291 38 G HA3 0.216 4.176 3.960 0.001 0.000 0.291 38 G C -1.942 173.063 174.900 0.174 0.000 1.460 38 G CA -0.629 44.611 45.100 0.232 0.000 0.791 38 G HN 0.571 nan 8.290 nan 0.000 0.505 39 E N -0.372 119.910 120.200 0.138 0.000 2.207 39 E HA 0.607 4.957 4.350 0.001 0.000 0.270 39 E C -0.619 176.041 176.600 0.099 0.000 0.927 39 E CA -0.744 55.717 56.400 0.101 0.000 0.799 39 E CB 2.212 31.958 29.700 0.077 0.000 1.172 39 E HN 0.284 nan 8.360 nan 0.000 0.404 40 V N 4.599 124.557 119.914 0.074 0.000 2.455 40 V HA 0.053 4.174 4.120 0.001 0.000 0.273 40 V C 0.765 176.891 176.094 0.054 0.000 1.045 40 V CA -0.094 62.239 62.300 0.056 0.000 0.976 40 V CB 1.156 33.000 31.823 0.035 0.000 0.993 40 V HN 0.712 nan 8.190 nan 0.000 0.475 41 V N 3.809 123.759 119.914 0.060 0.000 3.212 41 V HA 0.520 4.641 4.120 0.001 0.000 0.244 41 V C 0.695 176.796 176.094 0.011 0.000 1.151 41 V CA 1.173 63.505 62.300 0.053 0.000 1.119 41 V CB 0.840 32.727 31.823 0.108 0.000 0.838 41 V HN 0.930 nan 8.190 nan 0.000 0.470 42 A N 0.426 123.247 122.820 0.001 0.000 2.594 42 A HA 0.820 5.140 4.320 0.001 0.000 0.295 42 A C -1.383 176.191 177.584 -0.017 0.000 1.071 42 A CA -0.481 51.545 52.037 -0.018 0.000 0.685 42 A CB 1.709 20.684 19.000 -0.041 0.000 1.285 42 A HN 0.367 nan 8.150 nan 0.000 0.405 43 I N -0.792 119.767 120.570 -0.018 0.000 2.730 43 I HA 0.839 5.010 4.170 0.001 0.000 0.298 43 I C 0.421 176.529 176.117 -0.015 0.000 1.089 43 I CA -0.924 60.366 61.300 -0.016 0.000 1.041 43 I CB 2.084 40.076 38.000 -0.014 0.000 1.235 43 I HN 0.785 nan 8.210 nan 0.000 0.423 44 G N 2.278 111.073 108.800 -0.007 0.000 2.569 44 G HA2 0.415 4.376 3.960 0.001 0.000 0.249 44 G HA3 0.415 4.376 3.960 0.001 0.000 0.249 44 G C 0.888 175.793 174.900 0.010 0.000 1.216 44 G CA -0.203 44.903 45.100 0.010 0.000 0.845 44 G HN 1.097 nan 8.290 nan 0.000 0.568 45 A N 0.239 123.071 122.820 0.020 0.000 1.978 45 A HA 0.422 4.743 4.320 0.001 0.000 0.220 45 A C 1.535 179.120 177.584 0.002 0.000 1.170 45 A CA 1.950 53.994 52.037 0.011 0.000 0.636 45 A CB -0.674 18.338 19.000 0.020 0.000 0.810 45 A HN 2.517 nan 8.150 nan 0.000 0.448 46 G N -1.714 107.092 108.800 0.010 0.000 2.435 46 G HA2 0.208 4.168 3.960 0.001 0.000 0.603 46 G HA3 0.208 4.168 3.960 0.001 0.000 0.603 46 G C -0.658 174.220 174.900 -0.037 0.000 1.496 46 G CA -0.259 44.838 45.100 -0.004 0.000 0.896 46 G HN 0.486 nan 8.290 nan 0.000 0.657 47 K N 2.011 122.415 120.400 0.007 0.000 2.416 47 K HA 0.418 4.739 4.320 0.001 0.000 0.283 47 K C -2.044 174.476 176.600 -0.135 0.000 1.037 47 K CA -0.996 55.240 56.287 -0.086 0.000 0.995 47 K CB 0.479 33.003 32.500 0.040 0.000 0.938 47 K HN 0.211 nan 8.250 nan 0.000 0.475 48 P HA 0.027 nan 4.420 nan 0.000 0.271 48 P C -0.967 176.264 177.300 -0.115 0.000 1.216 48 P CA 0.086 63.071 63.100 -0.191 0.000 0.776 48 P CB 0.600 32.155 31.700 -0.242 0.000 0.881 49 L N 2.582 123.759 121.223 -0.077 0.000 2.330 49 L HA 0.288 4.628 4.340 0.001 0.000 0.271 49 L C 1.215 178.053 176.870 -0.054 0.000 1.013 49 L CA -0.747 54.050 54.840 -0.071 0.000 0.816 49 L CB 1.204 43.221 42.059 -0.070 0.000 1.287 49 L HN 0.293 nan 8.230 nan 0.000 0.435 50 D N 1.023 121.393 120.400 -0.050 0.000 2.154 50 D HA -0.247 4.393 4.640 0.001 0.000 0.190 50 D C 1.250 177.532 176.300 -0.029 0.000 1.003 50 D CA 2.180 56.158 54.000 -0.036 0.000 0.849 50 D CB -0.442 40.338 40.800 -0.034 0.000 0.942 50 D HN 0.700 nan 8.370 nan 0.000 0.446 51 N N -0.453 118.228 118.700 -0.031 0.000 2.485 51 N HA 0.139 4.880 4.740 0.001 0.000 0.199 51 N C 1.042 176.540 175.510 -0.021 0.000 1.236 51 N CA 0.797 53.833 53.050 -0.023 0.000 0.852 51 N CB 0.104 38.577 38.487 -0.023 0.000 1.018 51 N HN 0.246 nan 8.380 nan 0.000 0.457 52 G N -1.165 107.621 108.800 -0.024 0.000 2.160 52 G HA2 -0.266 3.694 3.960 0.001 0.000 0.244 52 G HA3 -0.266 3.694 3.960 0.001 0.000 0.244 52 G C -0.053 174.836 174.900 -0.019 0.000 1.022 52 G CA 0.427 45.515 45.100 -0.020 0.000 0.741 52 G HN 0.858 nan 8.290 nan 0.000 0.508 53 S N -1.381 114.306 115.700 -0.022 0.000 2.745 53 S HA 0.881 5.351 4.470 0.001 0.000 0.306 53 S C -0.473 174.116 174.600 -0.018 0.000 1.137 53 S CA -1.175 57.016 58.200 -0.014 0.000 0.900 53 S CB 2.315 65.513 63.200 -0.003 0.000 1.176 53 S HN 0.700 nan 8.310 nan 0.000 0.520 54 L N 1.604 122.824 121.223 -0.004 0.000 2.322 54 L HA 0.449 4.790 4.340 0.001 0.000 0.281 54 L C -0.357 176.554 176.870 0.070 0.000 1.014 54 L CA -0.878 53.965 54.840 0.006 0.000 0.815 54 L CB 0.948 42.999 42.059 -0.013 0.000 1.247 54 L HN 0.770 nan 8.230 nan 0.000 0.421 55 H N 3.275 122.316 119.070 -0.049 0.000 3.226 55 H HA 0.202 4.759 4.556 0.001 0.000 0.260 55 H C 0.040 175.353 175.328 -0.025 0.000 0.967 55 H CA -0.350 55.678 56.048 -0.033 0.000 1.435 55 H CB 0.414 30.156 29.762 -0.034 0.000 1.533 55 H HN 0.679 nan 8.280 nan 0.000 0.525 56 A N 7.124 129.907 122.820 -0.062 0.000 2.488 56 A HA 0.289 4.610 4.320 0.001 0.000 0.249 56 A C -1.911 175.539 177.584 -0.224 0.000 1.083 56 A CA -1.179 50.793 52.037 -0.109 0.000 0.768 56 A CB -0.239 18.724 19.000 -0.062 0.000 1.017 56 A HN 0.644 nan 8.150 nan 0.000 0.496 57 P HA 0.144 nan 4.420 nan 0.000 0.268 57 P C 0.661 177.890 177.300 -0.119 0.000 1.208 57 P CA 0.016 63.034 63.100 -0.137 0.000 0.777 57 P CB 0.569 32.227 31.700 -0.070 0.000 0.875 58 V N -0.102 119.750 119.914 -0.104 0.000 3.376 58 V HA 0.258 4.379 4.120 0.001 0.000 0.313 58 V C 0.283 176.355 176.094 -0.036 0.000 1.393 58 V CA -0.102 62.157 62.300 -0.069 0.000 1.125 58 V CB -0.301 31.482 31.823 -0.067 0.000 1.037 58 V HN 0.323 nan 8.190 nan 0.000 0.440 59 V N -1.285 118.610 119.914 -0.032 0.000 3.102 59 V HA 0.810 4.931 4.120 0.001 0.000 0.312 59 V C -0.711 175.376 176.094 -0.013 0.000 1.135 59 V CA -0.926 61.366 62.300 -0.013 0.000 1.022 59 V CB 2.056 33.878 31.823 -0.002 0.000 1.056 59 V HN 0.635 nan 8.190 nan 0.000 0.436 60 K N 0.797 121.195 120.400 -0.003 0.000 2.435 60 K HA 0.785 5.106 4.320 0.001 0.000 0.251 60 K C -1.187 175.417 176.600 0.007 0.000 0.954 60 K CA -0.932 55.354 56.287 -0.002 0.000 0.820 60 K CB 2.231 34.729 32.500 -0.002 0.000 1.292 60 K HN 0.527 nan 8.250 nan 0.000 0.436 61 V N 1.840 121.757 119.914 0.006 0.000 2.557 61 V HA 0.190 4.310 4.120 0.001 0.000 0.301 61 V C 1.354 177.458 176.094 0.016 0.000 1.026 61 V CA 1.743 64.051 62.300 0.013 0.000 1.137 61 V CB -0.094 31.735 31.823 0.009 0.000 0.917 61 V HN 1.174 nan 8.190 nan 0.000 0.484 62 G N 3.719 112.533 108.800 0.025 0.000 2.253 62 G HA2 -0.165 3.796 3.960 0.001 0.000 0.209 62 G HA3 -0.165 3.796 3.960 0.001 0.000 0.209 62 G C -0.078 174.839 174.900 0.029 0.000 0.997 62 G CA -0.132 44.983 45.100 0.026 0.000 0.640 62 G HN 0.645 nan 8.290 nan 0.000 0.496 63 D N 1.823 122.241 120.400 0.028 0.000 2.424 63 D HA 0.425 5.065 4.640 0.001 0.000 0.244 63 D C 0.675 177.000 176.300 0.043 0.000 1.134 63 D CA 0.443 54.461 54.000 0.030 0.000 0.881 63 D CB 0.769 41.585 40.800 0.027 0.000 1.191 63 D HN 0.370 nan 8.370 nan 0.000 0.445 64 K N 0.905 121.329 120.400 0.039 0.000 2.205 64 K HA 0.492 4.813 4.320 0.001 0.000 0.279 64 K C -0.264 176.369 176.600 0.055 0.000 1.027 64 K CA -0.757 55.559 56.287 0.049 0.000 0.932 64 K CB 1.354 33.873 32.500 0.031 0.000 1.032 64 K HN 0.246 nan 8.250 nan 0.000 0.466 65 V N 0.149 120.114 119.914 0.086 0.000 3.114 65 V HA 0.645 4.766 4.120 0.001 0.000 0.308 65 V C -0.573 175.583 176.094 0.103 0.000 1.168 65 V CA -1.216 61.149 62.300 0.109 0.000 1.015 65 V CB 1.545 33.462 31.823 0.157 0.000 1.050 65 V HN 0.754 nan 8.190 nan 0.000 0.433 66 I N 1.382 121.994 120.570 0.070 0.000 2.530 66 I HA 0.945 5.115 4.170 0.001 0.000 0.297 66 I C -0.787 175.380 176.117 0.084 0.000 1.011 66 I CA -0.828 60.452 61.300 -0.033 0.000 1.107 66 I CB 2.003 39.960 38.000 -0.072 0.000 1.285 66 I HN 0.972 nan 8.210 nan 0.000 0.436 67 Y N 2.123 122.412 120.300 -0.019 0.000 2.655 67 Y HA 0.826 5.377 4.550 0.001 0.000 0.336 67 Y C 0.012 175.888 175.900 -0.040 0.000 1.154 67 Y CA -1.480 56.610 58.100 -0.017 0.000 1.055 67 Y CB 0.468 38.925 38.460 -0.005 0.000 1.295 67 Y HN 0.757 nan 8.280 nan 0.000 0.465 68 G N 1.025 109.915 108.800 0.150 0.000 2.406 68 G HA2 0.268 4.229 3.960 0.001 0.000 0.251 68 G HA3 0.268 4.229 3.960 0.001 0.000 0.251 68 G C 0.269 175.170 174.900 0.002 0.000 1.271 68 G CA -0.254 44.864 45.100 0.030 0.000 0.859 68 G HN 0.806 nan 8.290 nan 0.000 0.540 69 Q N 1.523 121.177 119.800 -0.244 0.000 2.152 69 Q HA -0.166 4.175 4.340 0.001 0.000 0.206 69 Q C 0.689 176.447 176.000 -0.403 0.000 0.985 69 Q CA 1.836 57.368 55.803 -0.452 0.000 0.863 69 Q CB -0.229 28.018 28.738 -0.818 0.000 0.904 69 Q HN 0.718 nan 8.270 nan 0.000 0.422 70 Y N -0.723 119.636 120.300 0.099 0.000 2.720 70 Y HA 0.616 5.166 4.550 0.001 0.000 0.277 70 Y C 0.042 175.993 175.900 0.084 0.000 1.144 70 Y CA -0.631 57.521 58.100 0.085 0.000 1.221 70 Y CB -0.609 37.883 38.460 0.053 0.000 1.163 70 Y HN 0.077 nan 8.280 nan 0.000 0.537 71 A N 0.608 123.543 122.820 0.192 0.000 2.425 71 A HA 0.565 4.886 4.320 0.001 0.000 0.249 71 A C 1.217 178.859 177.584 0.097 0.000 1.084 71 A CA 0.630 52.749 52.037 0.136 0.000 0.781 71 A CB -0.540 18.541 19.000 0.135 0.000 1.019 71 A HN 0.811 nan 8.150 nan 0.000 0.490 72 G N 1.255 110.095 108.800 0.066 0.000 2.697 72 G HA2 0.012 3.973 3.960 0.001 0.000 0.240 72 G HA3 0.012 3.973 3.960 0.001 0.000 0.240 72 G C 0.013 174.949 174.900 0.059 0.000 1.346 72 G CA -0.074 45.049 45.100 0.038 0.000 0.887 72 G HN 1.617 nan 8.290 nan 0.000 0.569 73 S N -0.563 115.169 115.700 0.054 0.000 2.532 73 S HA 0.761 5.232 4.470 0.001 0.000 0.301 73 S C 0.239 174.913 174.600 0.124 0.000 1.083 73 S CA -0.094 58.152 58.200 0.077 0.000 1.025 73 S CB 1.890 65.123 63.200 0.056 0.000 1.056 73 S HN 0.960 nan 8.310 nan 0.000 0.494 74 S N 1.716 117.499 115.700 0.138 0.000 2.610 74 S HA 0.635 5.105 4.470 0.001 0.000 0.273 74 S C -0.948 173.815 174.600 0.271 0.000 1.274 74 S CA -0.546 57.757 58.200 0.172 0.000 1.023 74 S CB 0.338 63.602 63.200 0.108 0.000 0.962 74 S HN 0.703 nan 8.310 nan 0.000 0.523 75 Y N -0.650 119.702 120.300 0.087 0.000 2.436 75 Y HA 0.618 5.168 4.550 0.001 0.000 0.327 75 Y C -1.353 174.639 175.900 0.153 0.000 1.138 75 Y CA -1.118 57.036 58.100 0.091 0.000 1.042 75 Y CB 0.661 39.161 38.460 0.066 0.000 1.302 75 Y HN 0.393 nan 8.280 nan 0.000 0.439 76 K N 2.465 122.782 120.400 -0.138 0.000 2.098 76 K HA 0.726 5.047 4.320 0.001 0.000 0.258 76 K C -0.909 175.625 176.600 -0.109 0.000 0.973 76 K CA -1.057 55.127 56.287 -0.172 0.000 0.898 76 K CB 1.869 34.326 32.500 -0.071 0.000 1.057 76 K HN 0.649 nan 8.250 nan 0.000 0.447 77 S N 2.058 117.732 115.700 -0.042 0.000 2.652 77 S HA 0.120 4.590 4.470 0.001 0.000 0.273 77 S C -1.192 173.449 174.600 0.068 0.000 1.172 77 S CA -0.581 57.644 58.200 0.042 0.000 1.009 77 S CB 0.430 63.664 63.200 0.056 0.000 1.094 77 S HN 0.693 nan 8.310 nan 0.000 0.471 78 E N 2.633 122.858 120.200 0.042 0.000 2.513 78 E HA -0.211 4.140 4.350 0.001 0.000 0.257 78 E C 0.856 177.462 176.600 0.010 0.000 1.098 78 E CA 1.203 57.621 56.400 0.031 0.000 0.752 78 E CB -2.041 27.685 29.700 0.043 0.000 1.324 78 E HN 1.839 nan 8.360 nan 0.000 0.403 79 G N -1.352 107.445 108.800 -0.006 0.000 2.175 79 G HA2 -0.380 3.581 3.960 0.001 0.000 0.265 79 G HA3 -0.380 3.581 3.960 0.001 0.000 0.265 79 G C 0.430 175.286 174.900 -0.072 0.000 0.979 79 G CA 0.518 45.599 45.100 -0.032 0.000 0.663 79 G HN 0.397 nan 8.290 nan 0.000 0.533 80 V N 0.655 120.513 119.914 -0.093 0.000 2.439 80 V HA 0.488 4.609 4.120 0.001 0.000 0.282 80 V C 0.563 176.411 176.094 -0.411 0.000 1.039 80 V CA -0.480 61.666 62.300 -0.256 0.000 0.913 80 V CB 1.847 33.501 31.823 -0.281 0.000 0.983 80 V HN 0.435 nan 8.190 nan 0.000 0.460 81 E N 3.864 123.792 120.200 -0.452 0.000 2.200 81 E HA 0.395 4.745 4.350 0.001 0.000 0.283 81 E C -1.646 174.574 176.600 -0.633 0.000 1.015 81 E CA -0.396 55.770 56.400 -0.391 0.000 0.819 81 E CB 0.831 30.417 29.700 -0.191 0.000 1.081 81 E HN 0.620 nan 8.360 nan 0.000 0.397 82 Y N 2.334 122.466 120.300 -0.280 0.000 2.587 82 Y HA 0.421 4.971 4.550 0.000 0.000 0.337 82 Y C 0.188 176.102 175.900 0.022 0.000 1.065 82 Y CA -0.998 57.015 58.100 -0.146 0.000 1.126 82 Y CB 1.484 39.820 38.460 -0.207 0.000 1.279 82 Y HN 0.263 nan 8.280 nan 0.000 0.489 83 K N 1.505 122.039 120.400 0.224 0.000 2.244 83 K HA 0.557 4.878 4.320 0.001 0.000 0.260 83 K C -1.473 175.200 176.600 0.122 0.000 0.951 83 K CA -0.754 55.607 56.287 0.123 0.000 0.826 83 K CB 2.301 34.746 32.500 -0.092 0.000 1.108 83 K HN 0.395 nan 8.250 nan 0.000 0.433 84 V N 5.122 125.093 119.914 0.096 0.000 2.328 84 V HA 0.387 4.508 4.120 0.001 0.000 0.278 84 V C 0.142 176.218 176.094 -0.030 0.000 1.021 84 V CA -0.763 61.539 62.300 0.003 0.000 0.838 84 V CB 0.738 32.526 31.823 -0.059 0.000 0.999 84 V HN 0.527 nan 8.190 nan 0.000 0.447 85 L N 4.518 125.704 121.223 -0.061 0.000 2.322 85 L HA 0.666 5.007 4.340 0.001 0.000 0.269 85 L C 0.423 177.274 176.870 -0.030 0.000 1.012 85 L CA -0.995 53.809 54.840 -0.060 0.000 0.815 85 L CB 1.792 43.780 42.059 -0.118 0.000 1.295 85 L HN 0.520 nan 8.230 nan 0.000 0.438 86 R N 0.760 121.255 120.500 -0.008 0.000 2.490 86 R HA 0.040 4.380 4.340 0.001 0.000 0.280 86 R C 0.852 177.158 176.300 0.010 0.000 1.077 86 R CA -0.349 55.757 56.100 0.009 0.000 1.065 86 R CB 1.006 31.321 30.300 0.025 0.000 1.003 86 R HN 0.670 nan 8.270 nan 0.000 0.470 87 E N 1.593 121.802 120.200 0.014 0.000 2.169 87 E HA -0.317 4.033 4.350 0.001 0.000 0.202 87 E C 0.895 177.511 176.600 0.027 0.000 1.016 87 E CA 2.018 58.427 56.400 0.014 0.000 0.817 87 E CB 0.069 29.773 29.700 0.006 0.000 0.736 87 E HN 0.578 nan 8.360 nan 0.000 0.462 88 D N 0.022 120.444 120.400 0.037 0.000 2.310 88 D HA -0.136 4.505 4.640 0.001 0.000 0.212 88 D C 1.177 177.504 176.300 0.044 0.000 0.965 88 D CA 1.005 55.030 54.000 0.042 0.000 0.879 88 D CB -0.016 40.811 40.800 0.045 0.000 0.921 88 D HN 0.170 nan 8.370 nan 0.000 0.510 89 D N -0.243 120.183 120.400 0.043 0.000 2.312 89 D HA -0.056 4.584 4.640 0.001 0.000 0.211 89 D C 0.325 176.678 176.300 0.087 0.000 0.964 89 D CA 0.371 54.407 54.000 0.059 0.000 0.877 89 D CB 0.233 41.059 40.800 0.044 0.000 0.924 89 D HN 0.290 nan 8.370 nan 0.000 0.515 90 I N 1.996 122.610 120.570 0.073 0.000 2.337 90 I HA -0.012 4.159 4.170 0.001 0.000 0.291 90 I C 1.319 177.481 176.117 0.075 0.000 1.046 90 I CA -0.338 61.021 61.300 0.097 0.000 1.324 90 I CB 1.266 39.308 38.000 0.070 0.000 1.409 90 I HN -0.209 nan 8.210 nan 0.000 0.494 91 L N 5.783 127.053 121.223 0.079 0.000 2.027 91 L HA 0.088 4.428 4.340 0.001 0.000 0.206 91 L C 0.993 177.884 176.870 0.036 0.000 1.074 91 L CA 1.181 56.050 54.840 0.047 0.000 0.745 91 L CB -0.535 41.543 42.059 0.032 0.000 0.898 91 L HN 0.778 nan 8.230 nan 0.000 0.433 92 A N -1.905 120.939 122.820 0.039 0.000 2.555 92 A HA 0.593 4.914 4.320 0.001 0.000 0.297 92 A C -1.279 176.324 177.584 0.033 0.000 1.060 92 A CA -0.577 51.476 52.037 0.027 0.000 0.710 92 A CB 0.951 19.960 19.000 0.014 0.000 1.282 92 A HN -0.223 nan 8.150 nan 0.000 0.399 93 V N 3.771 123.700 119.914 0.025 0.000 2.530 93 V HA 0.174 4.295 4.120 0.001 0.000 0.282 93 V C 0.604 176.708 176.094 0.016 0.000 1.048 93 V CA -0.107 62.208 62.300 0.024 0.000 0.997 93 V CB 1.005 32.839 31.823 0.018 0.000 0.987 93 V HN 0.814 nan 8.190 nan 0.000 0.477 94 I N 3.006 123.586 120.570 0.016 0.000 2.810 94 I HA 0.425 4.595 4.170 0.001 0.000 0.262 94 I C 1.106 177.228 176.117 0.008 0.000 1.131 94 I CA 0.791 62.097 61.300 0.009 0.000 1.453 94 I CB -0.570 37.434 38.000 0.006 0.000 1.161 94 I HN 0.780 nan 8.210 nan 0.000 0.444 95 G N 0.000 108.807 108.800 0.012 0.000 5.446 95 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 95 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 95 G CA 0.000 45.106 45.100 0.010 0.000 0.502 95 G HN 0.000 nan 8.290 nan 0.000 0.925