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 3i8i_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 2.892 123.285 120.400 -0.012 0.000 2.345 2 K HA 0.904 5.224 4.320 0.000 0.000 0.255 2 K C -0.499 176.084 176.600 -0.027 0.000 0.934 2 K CA -0.837 55.438 56.287 -0.021 0.000 0.801 2 K CB 2.460 34.950 32.500 -0.016 0.000 1.137 2 K HN 0.371 nan 8.250 nan 0.000 0.424 3 V N -0.598 119.291 119.914 -0.041 0.000 3.181 3 V HA 0.604 4.724 4.120 0.000 0.000 0.314 3 V C -0.371 175.696 176.094 -0.045 0.000 1.173 3 V CA -1.317 60.956 62.300 -0.045 0.000 1.052 3 V CB 1.405 33.191 31.823 -0.061 0.000 1.123 3 V HN 0.791 nan 8.190 nan 0.000 0.454 4 I N 2.011 122.554 120.570 -0.044 0.000 2.371 4 I HA 0.344 4.514 4.170 0.000 0.000 0.282 4 I C -0.135 175.953 176.117 -0.048 0.000 1.031 4 I CA -0.372 60.904 61.300 -0.040 0.000 1.180 4 I CB 1.125 39.106 38.000 -0.032 0.000 1.336 4 I HN 0.490 nan 8.210 nan 0.000 0.467 5 L N 5.630 126.822 121.223 -0.052 0.000 2.554 5 L HA -0.111 4.229 4.340 0.000 0.000 0.293 5 L C 0.909 177.751 176.870 -0.047 0.000 1.252 5 L CA 0.242 55.048 54.840 -0.056 0.000 0.862 5 L CB 0.404 42.433 42.059 -0.049 0.000 1.113 5 L HN 0.599 nan 8.230 nan 0.000 0.510 6 L N 1.255 122.448 121.223 -0.050 0.000 2.731 6 L HA 0.233 4.573 4.340 0.000 0.000 0.240 6 L C 0.041 176.889 176.870 -0.036 0.000 1.120 6 L CA 0.621 55.436 54.840 -0.042 0.000 0.913 6 L CB 0.046 42.077 42.059 -0.047 0.000 1.213 6 L HN 0.771 nan 8.230 nan 0.000 0.515 7 E N -2.795 117.383 120.200 -0.036 0.000 2.388 7 E HA 0.382 4.732 4.350 0.000 0.000 0.282 7 E C -2.836 173.751 176.600 -0.021 0.000 1.026 7 E CA -1.789 54.595 56.400 -0.027 0.000 0.820 7 E CB 0.527 30.211 29.700 -0.027 0.000 1.226 7 E HN -0.288 nan 8.360 nan 0.000 0.432 8 P HA 0.012 nan 4.420 nan 0.000 0.270 8 P C 0.161 177.464 177.300 0.006 0.000 1.216 8 P CA 0.146 63.243 63.100 -0.004 0.000 0.788 8 P CB 0.340 32.039 31.700 -0.002 0.000 0.883 9 L N -2.362 118.871 121.223 0.017 0.000 4.914 9 L HA 0.332 4.672 4.340 0.000 0.000 0.494 9 L C -0.684 176.213 176.870 0.046 0.000 0.929 9 L CA -0.569 54.295 54.840 0.039 0.000 1.912 9 L CB -0.572 41.520 42.059 0.055 0.000 1.710 9 L HN 0.407 nan 8.230 nan 0.000 0.601 10 E N 1.806 122.024 120.200 0.031 0.000 8.367 10 E HA -0.231 4.119 4.350 0.000 0.000 0.467 10 E C -0.019 176.606 176.600 0.042 0.000 0.968 10 E CA 1.440 57.859 56.400 0.031 0.000 1.684 10 E CB -1.316 28.403 29.700 0.032 0.000 0.997 10 E HN 1.141 nan 8.360 nan 0.000 0.275 11 N N 1.906 120.628 118.700 0.036 0.000 2.422 11 N HA -0.012 4.728 4.740 0.000 0.000 0.289 11 N C -1.475 174.056 175.510 0.036 0.000 1.385 11 N CA 1.117 54.194 53.050 0.046 0.000 0.639 11 N CB -0.657 37.874 38.487 0.074 0.000 0.914 11 N HN 1.790 nan 8.380 nan 0.000 0.516 12 L N 0.104 121.337 121.223 0.017 0.000 1.837 12 L HA 0.024 4.364 4.340 0.000 0.000 0.568 12 L C 1.759 178.626 176.870 -0.006 0.000 0.999 12 L CA 1.023 55.861 54.840 -0.004 0.000 1.225 12 L CB -1.895 40.148 42.059 -0.027 0.000 2.014 12 L HN 0.897 nan 8.230 nan 0.000 1.049 13 G N 2.609 111.404 108.800 -0.008 0.000 3.268 13 G HA2 0.093 4.053 3.960 0.000 0.000 0.295 13 G HA3 0.093 4.053 3.960 0.000 0.000 0.295 13 G C 0.209 175.103 174.900 -0.010 0.000 0.916 13 G CA 1.768 46.863 45.100 -0.008 0.000 0.901 13 G HN 1.322 nan 8.290 nan 0.000 1.124 14 D N -5.414 114.977 120.400 -0.015 0.000 2.769 14 D HA 0.328 4.968 4.640 0.000 0.000 0.309 14 D C 0.821 177.109 176.300 -0.020 0.000 1.315 14 D CA 0.623 54.613 54.000 -0.017 0.000 0.780 14 D CB 0.840 41.633 40.800 -0.011 0.000 1.312 14 D HN 1.554 nan 8.370 nan 0.000 0.437 15 V N -2.918 116.983 119.914 -0.021 0.000 0.808 15 V HA -0.285 3.835 4.120 0.000 0.000 0.084 15 V C 1.180 177.260 176.094 -0.024 0.000 2.243 15 V CA 2.406 64.692 62.300 -0.022 0.000 3.371 15 V CB -1.971 29.841 31.823 -0.019 0.000 1.110 15 V HN 1.846 nan 8.190 nan 0.000 0.936 16 G N -1.082 107.704 108.800 -0.023 0.000 5.371 16 G HA2 0.318 4.278 3.960 0.000 0.000 0.208 16 G HA3 0.318 4.278 3.960 0.000 0.000 0.208 16 G C 0.413 175.300 174.900 -0.021 0.000 0.815 16 G CA 0.732 45.818 45.100 -0.023 0.000 0.735 16 G HN 0.786 nan 8.290 nan 0.000 0.284 17 Q N 0.521 120.307 119.800 -0.022 0.000 2.020 17 Q HA 0.081 4.421 4.340 0.000 0.000 0.202 17 Q C 0.715 176.703 176.000 -0.021 0.000 0.982 17 Q CA 1.864 57.656 55.803 -0.020 0.000 0.838 17 Q CB 0.070 28.797 28.738 -0.019 0.000 0.899 17 Q HN 0.555 nan 8.270 nan 0.000 0.423 18 V N 0.301 120.199 119.914 -0.027 0.000 3.699 18 V HA -0.168 3.952 4.120 0.000 0.000 0.431 18 V C -0.573 175.505 176.094 -0.027 0.000 0.673 18 V CA 0.579 62.862 62.300 -0.028 0.000 1.870 18 V CB -1.519 30.291 31.823 -0.022 0.000 2.310 18 V HN 0.339 nan 8.190 nan 0.000 0.488 19 V N 4.139 124.032 119.914 -0.035 0.000 3.096 19 V HA 0.996 5.116 4.120 0.000 0.000 0.319 19 V C -0.491 175.581 176.094 -0.038 0.000 1.103 19 V CA 0.177 62.458 62.300 -0.032 0.000 1.016 19 V CB 2.433 34.234 31.823 -0.036 0.000 1.090 19 V HN 1.039 nan 8.190 nan 0.000 0.449 20 D N 2.709 123.092 120.400 -0.027 0.000 2.252 20 D HA 0.617 5.257 4.640 0.000 0.000 0.245 20 D C -0.655 175.632 176.300 -0.021 0.000 1.009 20 D CA -0.516 53.470 54.000 -0.023 0.000 0.870 20 D CB 1.873 42.667 40.800 -0.009 0.000 1.251 20 D HN 0.614 nan 8.370 nan 0.000 0.460 21 V N 0.282 120.185 119.914 -0.019 0.000 3.077 21 V HA 0.304 4.424 4.120 0.000 0.000 0.299 21 V C -1.064 175.060 176.094 0.049 0.000 1.276 21 V CA -1.092 61.214 62.300 0.010 0.000 0.993 21 V CB 1.932 33.712 31.823 -0.072 0.000 1.076 21 V HN 0.627 nan 8.190 nan 0.000 0.434 22 K N 6.452 126.909 120.400 0.096 0.000 2.548 22 K HA 0.004 4.324 4.320 0.000 0.000 0.277 22 K C -1.585 175.076 176.600 0.101 0.000 1.001 22 K CA 0.199 56.541 56.287 0.093 0.000 1.102 22 K CB 0.385 32.948 32.500 0.105 0.000 0.848 22 K HN 0.626 nan 8.250 nan 0.000 0.487 23 P HA -0.223 nan 4.420 nan 0.000 0.218 23 P C 1.253 178.607 177.300 0.089 0.000 1.146 23 P CA 1.731 64.868 63.100 0.062 0.000 0.813 23 P CB 0.103 31.828 31.700 0.041 0.000 0.778 24 G N -0.902 107.956 108.800 0.097 0.000 2.421 24 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 24 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 24 G C 1.702 176.708 174.900 0.177 0.000 1.171 24 G CA 0.426 45.587 45.100 0.101 0.000 0.775 24 G HN 0.283 nan 8.290 nan 0.000 0.543 25 Y N 1.518 121.845 120.300 0.045 0.000 2.181 25 Y HA -0.069 4.481 4.550 0.000 0.000 0.288 25 Y C 3.059 179.029 175.900 0.117 0.000 1.146 25 Y CA 0.895 59.044 58.100 0.081 0.000 1.164 25 Y CB 0.023 38.521 38.460 0.063 0.000 0.982 25 Y HN 0.309 nan 8.280 nan 0.000 0.515 26 A N 1.637 124.585 122.820 0.213 0.000 1.834 26 A HA -0.279 4.041 4.320 0.000 0.000 0.216 26 A C 2.082 179.725 177.584 0.098 0.000 1.203 26 A CA 2.296 54.381 52.037 0.080 0.000 0.621 26 A CB -0.888 18.130 19.000 0.030 0.000 0.841 26 A HN 0.641 nan 8.150 nan 0.000 0.446 27 R N -0.567 119.987 120.500 0.091 0.000 2.280 27 R HA 0.110 4.450 4.340 0.000 0.000 0.207 27 R C 0.842 177.197 176.300 0.091 0.000 1.043 27 R CA 1.474 57.617 56.100 0.072 0.000 1.006 27 R CB -0.453 29.877 30.300 0.050 0.000 0.885 27 R HN 0.588 nan 8.270 nan 0.000 0.467 28 N N -1.169 117.615 118.700 0.141 0.000 2.187 28 N HA 0.033 4.773 4.740 0.000 0.000 0.212 28 N C -0.437 175.221 175.510 0.247 0.000 1.152 28 N CA 0.062 53.199 53.050 0.145 0.000 0.872 28 N CB 0.494 39.045 38.487 0.107 0.000 1.025 28 N HN 0.161 nan 8.380 nan 0.000 0.514 29 Y N 0.260 120.625 120.300 0.107 0.000 3.309 29 Y HA 0.232 4.782 4.550 0.000 0.000 0.164 29 Y C 1.545 177.511 175.900 0.109 0.000 0.908 29 Y CA -0.107 58.071 58.100 0.130 0.000 1.843 29 Y CB -0.328 38.270 38.460 0.231 0.000 1.407 29 Y HN -0.260 nan 8.280 nan 0.000 0.308 30 L N 0.448 121.705 121.223 0.058 0.000 1.963 30 L HA -0.295 4.045 4.340 0.000 0.000 0.220 30 L C 2.198 178.995 176.870 -0.122 0.000 1.076 30 L CA 1.949 56.703 54.840 -0.144 0.000 0.772 30 L CB -1.034 40.958 42.059 -0.112 0.000 0.892 30 L HN 0.307 nan 8.230 nan 0.000 0.435 31 L N -0.498 120.699 121.223 -0.045 0.000 2.012 31 L HA -0.131 4.209 4.340 0.000 0.000 0.210 31 L C -0.062 176.780 176.870 -0.045 0.000 1.073 31 L CA 2.236 57.052 54.840 -0.039 0.000 0.748 31 L CB -1.938 40.115 42.059 -0.010 0.000 0.891 31 L HN 0.144 nan 8.230 nan 0.000 0.431 32 P HA -0.142 nan 4.420 nan 0.000 0.215 32 P C 1.137 178.400 177.300 -0.062 0.000 1.157 32 P CA 1.086 64.173 63.100 -0.022 0.000 0.863 32 P CB 0.035 31.748 31.700 0.022 0.000 0.787 33 R N -0.328 120.087 120.500 -0.141 0.000 2.362 33 R HA 0.194 4.534 4.340 0.000 0.000 0.204 33 R C 1.231 177.442 176.300 -0.148 0.000 1.088 33 R CA 0.617 56.603 56.100 -0.190 0.000 1.121 33 R CB -1.805 28.230 30.300 -0.441 0.000 0.954 33 R HN 0.166 nan 8.270 nan 0.000 0.478 34 G N 0.826 109.563 108.800 -0.104 0.000 2.380 34 G HA2 -0.276 3.684 3.960 0.000 0.000 0.298 34 G HA3 -0.276 3.684 3.960 0.000 0.000 0.298 34 G C -0.048 174.799 174.900 -0.088 0.000 0.989 34 G CA 0.997 46.050 45.100 -0.078 0.000 0.836 34 G HN 0.375 nan 8.290 nan 0.000 0.511 35 L N -3.791 117.357 121.223 -0.124 0.000 2.999 35 L HA 0.917 5.257 4.340 0.000 0.000 0.263 35 L C 0.286 177.090 176.870 -0.110 0.000 1.320 35 L CA -0.712 54.060 54.840 -0.113 0.000 0.913 35 L CB -0.295 41.685 42.059 -0.132 0.000 1.296 35 L HN 1.348 nan 8.230 nan 0.000 0.546 36 A N -1.217 121.550 122.820 -0.089 0.000 2.546 36 A HA 0.715 5.035 4.320 0.000 0.000 0.303 36 A C -1.565 175.982 177.584 -0.063 0.000 0.919 36 A CA -0.308 51.681 52.037 -0.081 0.000 0.603 36 A CB 0.271 19.207 19.000 -0.107 0.000 1.374 36 A HN 0.211 nan 8.150 nan 0.000 0.442 37 V N 0.247 120.130 119.914 -0.053 0.000 3.147 37 V HA 0.579 4.699 4.120 0.000 0.000 0.306 37 V C -0.886 175.187 176.094 -0.034 0.000 1.209 37 V CA -0.845 61.431 62.300 -0.039 0.000 1.023 37 V CB 1.864 33.668 31.823 -0.032 0.000 1.059 37 V HN 1.163 nan 8.190 nan 0.000 0.435 38 L N 1.466 122.674 121.223 -0.025 0.000 2.453 38 L HA 0.483 4.823 4.340 0.000 0.000 0.272 38 L C 1.281 178.140 176.870 -0.019 0.000 1.182 38 L CA 0.324 55.152 54.840 -0.020 0.000 0.858 38 L CB -0.474 41.578 42.059 -0.013 0.000 1.120 38 L HN 0.794 nan 8.230 nan 0.000 0.474 39 A N 1.720 124.529 122.820 -0.019 0.000 2.190 39 A HA 0.108 4.428 4.320 0.000 0.000 0.226 39 A C 0.883 178.459 177.584 -0.013 0.000 1.402 39 A CA -0.168 51.858 52.037 -0.017 0.000 1.288 39 A CB -1.784 17.206 19.000 -0.016 0.000 0.833 39 A HN 0.832 nan 8.150 nan 0.000 0.564 40 T N 1.569 116.116 114.554 -0.012 0.000 2.906 40 T HA 0.016 4.366 4.350 0.000 0.000 0.329 40 T C 1.455 176.150 174.700 -0.009 0.000 1.091 40 T CA 0.761 62.856 62.100 -0.009 0.000 1.127 40 T CB 0.489 69.351 68.868 -0.009 0.000 1.035 40 T HN 0.723 nan 8.240 nan 0.000 0.547 41 E N 1.226 121.422 120.200 -0.007 0.000 2.516 41 E HA -0.033 4.317 4.350 0.000 0.000 0.199 41 E C 1.407 178.003 176.600 -0.007 0.000 1.069 41 E CA 0.551 56.947 56.400 -0.007 0.000 0.876 41 E CB -0.249 29.448 29.700 -0.005 0.000 0.843 41 E HN 0.450 nan 8.360 nan 0.000 0.530 42 S N 1.133 116.828 115.700 -0.007 0.000 2.412 42 S HA 0.042 4.512 4.470 0.000 0.000 0.223 42 S C 1.612 176.207 174.600 -0.009 0.000 1.048 42 S CA 0.369 58.564 58.200 -0.007 0.000 0.954 42 S CB -0.000 63.196 63.200 -0.007 0.000 0.840 42 S HN 0.303 nan 8.310 nan 0.000 0.503 43 N N 1.670 120.364 118.700 -0.010 0.000 2.250 43 N HA 0.036 4.776 4.740 0.000 0.000 0.181 43 N C 1.532 177.034 175.510 -0.013 0.000 1.017 43 N CA 0.534 53.576 53.050 -0.012 0.000 0.866 43 N CB -0.443 38.035 38.487 -0.015 0.000 0.985 43 N HN 0.160 nan 8.380 nan 0.000 0.429 44 L N 1.886 123.102 121.223 -0.012 0.000 2.131 44 L HA -0.048 4.292 4.340 0.000 0.000 0.210 44 L C 2.161 179.025 176.870 -0.010 0.000 1.092 44 L CA 1.566 56.399 54.840 -0.012 0.000 0.759 44 L CB -0.376 41.676 42.059 -0.011 0.000 0.903 44 L HN 0.041 nan 8.230 nan 0.000 0.435 45 K N -1.528 118.866 120.400 -0.009 0.000 2.116 45 K HA -0.011 4.309 4.320 0.000 0.000 0.203 45 K C 2.008 178.603 176.600 -0.008 0.000 1.052 45 K CA 0.864 57.146 56.287 -0.008 0.000 0.952 45 K CB 0.009 32.505 32.500 -0.007 0.000 0.729 45 K HN 0.365 nan 8.250 nan 0.000 0.446 46 A N 1.225 124.040 122.820 -0.009 0.000 1.898 46 A HA -0.138 4.182 4.320 0.000 0.000 0.216 46 A C 2.006 179.583 177.584 -0.011 0.000 1.181 46 A CA 0.998 53.029 52.037 -0.010 0.000 0.620 46 A CB -0.543 18.451 19.000 -0.010 0.000 0.819 46 A HN 0.320 nan 8.150 nan 0.000 0.442 47 L N 0.202 121.418 121.223 -0.012 0.000 1.990 47 L HA -0.240 4.100 4.340 0.000 0.000 0.213 47 L C 2.392 179.255 176.870 -0.012 0.000 1.072 47 L CA 2.892 57.724 54.840 -0.013 0.000 0.755 47 L CB -0.568 41.483 42.059 -0.014 0.000 0.889 47 L HN 0.526 nan 8.230 nan 0.000 0.432 48 E N -0.192 120.002 120.200 -0.010 0.000 2.147 48 E HA -0.278 4.072 4.350 0.000 0.000 0.199 48 E C 1.923 178.517 176.600 -0.009 0.000 1.005 48 E CA 1.941 58.336 56.400 -0.009 0.000 0.810 48 E CB -0.405 29.290 29.700 -0.008 0.000 0.736 48 E HN 0.615 nan 8.360 nan 0.000 0.460 49 A N 0.291 123.106 122.820 -0.009 0.000 1.855 49 A HA -0.056 4.264 4.320 0.000 0.000 0.213 49 A C 2.217 179.795 177.584 -0.010 0.000 1.195 49 A CA 1.436 53.468 52.037 -0.008 0.000 0.610 49 A CB -0.446 18.549 19.000 -0.008 0.000 0.837 49 A HN 0.226 nan 8.150 nan 0.000 0.444 50 R N -0.066 120.427 120.500 -0.011 0.000 2.139 50 R HA -0.078 4.262 4.340 0.000 0.000 0.243 50 R C 1.788 178.080 176.300 -0.013 0.000 1.145 50 R CA 1.675 57.767 56.100 -0.012 0.000 0.976 50 R CB -0.560 29.732 30.300 -0.014 0.000 0.866 50 R HN 0.607 nan 8.270 nan 0.000 0.449 51 I N 0.621 121.183 120.570 -0.012 0.000 2.439 51 I HA -0.242 3.928 4.170 0.000 0.000 0.251 51 I C 2.547 178.657 176.117 -0.012 0.000 1.139 51 I CA 1.227 62.519 61.300 -0.013 0.000 1.438 51 I CB -0.242 37.751 38.000 -0.012 0.000 1.085 51 I HN 0.231 nan 8.210 nan 0.000 0.427 52 R N 1.760 122.254 120.500 -0.010 0.000 2.055 52 R HA 0.031 4.371 4.340 0.000 0.000 0.226 52 R C 2.424 178.718 176.300 -0.009 0.000 1.135 52 R CA 1.152 57.247 56.100 -0.009 0.000 0.959 52 R CB -0.878 29.418 30.300 -0.007 0.000 0.854 52 R HN 0.120 nan 8.270 nan 0.000 0.431 53 A N 1.432 124.247 122.820 -0.009 0.000 1.884 53 A HA -0.328 3.992 4.320 0.000 0.000 0.219 53 A C 2.328 179.904 177.584 -0.012 0.000 1.197 53 A CA 2.011 54.042 52.037 -0.009 0.000 0.637 53 A CB -0.955 18.040 19.000 -0.010 0.000 0.827 53 A HN 0.658 nan 8.150 nan 0.000 0.450 54 Q N -0.887 118.905 119.800 -0.014 0.000 1.967 54 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 54 Q C 2.182 178.171 176.000 -0.020 0.000 0.985 54 Q CA 1.797 57.589 55.803 -0.019 0.000 0.839 54 Q CB -0.407 28.319 28.738 -0.020 0.000 0.906 54 Q HN 0.603 nan 8.270 nan 0.000 0.423 55 A N 0.395 123.205 122.820 -0.017 0.000 2.186 55 A HA -0.220 4.101 4.320 0.000 0.000 0.219 55 A C 1.810 179.387 177.584 -0.012 0.000 1.159 55 A CA 1.870 53.897 52.037 -0.016 0.000 0.680 55 A CB -0.386 18.607 19.000 -0.013 0.000 0.787 55 A HN 0.397 nan 8.150 nan 0.000 0.467 56 K N 0.705 121.099 120.400 -0.011 0.000 2.161 56 K HA -0.039 4.281 4.320 0.000 0.000 0.205 56 K C 1.878 178.474 176.600 -0.007 0.000 1.035 56 K CA 1.171 57.454 56.287 -0.007 0.000 0.970 56 K CB -0.399 32.098 32.500 -0.005 0.000 0.866 56 K HN 0.306 nan 8.250 nan 0.000 0.461 57 R N 0.908 121.402 120.500 -0.010 0.000 2.193 57 R HA -0.004 4.336 4.340 0.000 0.000 0.229 57 R C 2.012 178.302 176.300 -0.017 0.000 1.110 57 R CA 1.359 57.454 56.100 -0.010 0.000 0.988 57 R CB -1.193 29.100 30.300 -0.011 0.000 0.871 57 R HN 0.303 nan 8.270 nan 0.000 0.458 58 L N 0.675 121.882 121.223 -0.026 0.000 1.973 58 L HA 0.151 4.491 4.340 0.000 0.000 0.208 58 L C 2.258 179.108 176.870 -0.033 0.000 1.073 58 L CA 2.260 57.073 54.840 -0.046 0.000 0.746 58 L CB -1.125 40.905 42.059 -0.049 0.000 0.891 58 L HN 0.265 nan 8.230 nan 0.000 0.433 59 A N -1.040 121.771 122.820 -0.014 0.000 2.178 59 A HA -0.176 4.144 4.320 0.000 0.000 0.218 59 A C 2.104 179.700 177.584 0.020 0.000 1.157 59 A CA 1.438 53.480 52.037 0.007 0.000 0.689 59 A CB -0.692 18.312 19.000 0.006 0.000 0.787 59 A HN 0.640 nan 8.150 nan 0.000 0.465 60 E N 0.175 120.382 120.200 0.011 0.000 2.158 60 E HA -0.094 4.256 4.350 0.000 0.000 0.191 60 E C 2.018 178.638 176.600 0.033 0.000 0.982 60 E CA 0.869 57.280 56.400 0.018 0.000 0.823 60 E CB -0.171 29.534 29.700 0.009 0.000 0.766 60 E HN 0.375 nan 8.360 nan 0.000 0.468 61 R N 0.571 121.089 120.500 0.030 0.000 2.075 61 R HA -0.035 4.305 4.340 0.000 0.000 0.232 61 R C 2.259 178.654 176.300 0.160 0.000 1.126 61 R CA 1.483 57.621 56.100 0.063 0.000 0.963 61 R CB -0.545 29.754 30.300 -0.002 0.000 0.858 61 R HN 0.253 nan 8.270 nan 0.000 0.435 62 K N 0.556 121.059 120.400 0.171 0.000 2.155 62 K HA 0.020 4.340 4.320 0.000 0.000 0.203 62 K C 1.787 178.452 176.600 0.107 0.000 1.052 62 K CA 1.064 57.502 56.287 0.253 0.000 0.948 62 K CB 0.017 32.654 32.500 0.228 0.000 0.728 62 K HN 0.084 nan 8.250 nan 0.000 0.448 63 A N 0.640 123.504 122.820 0.072 0.000 2.121 63 A HA -0.127 4.192 4.320 0.000 0.000 0.218 63 A C 1.736 179.344 177.584 0.040 0.000 1.154 63 A CA 1.369 53.432 52.037 0.043 0.000 0.679 63 A CB -0.273 18.746 19.000 0.031 0.000 0.795 63 A HN 0.366 nan 8.150 nan 0.000 0.458 64 E N -0.025 120.209 120.200 0.056 0.000 2.022 64 E HA 0.200 4.550 4.350 0.000 0.000 0.190 64 E C 2.283 178.907 176.600 0.041 0.000 0.973 64 E CA 1.172 57.602 56.400 0.049 0.000 0.816 64 E CB -0.595 29.143 29.700 0.063 0.000 0.781 64 E HN 0.359 nan 8.360 nan 0.000 0.456 65 A N 1.778 124.622 122.820 0.040 0.000 1.859 65 A HA -0.392 3.928 4.320 0.000 0.000 0.218 65 A C 2.051 179.631 177.584 -0.006 0.000 1.242 65 A CA 3.162 55.195 52.037 -0.007 0.000 0.661 65 A CB -1.527 17.395 19.000 -0.129 0.000 0.842 65 A HN 0.561 nan 8.150 nan 0.000 0.455 66 E N -0.216 119.975 120.200 -0.015 0.000 2.197 66 E HA -0.361 3.989 4.350 0.000 0.000 0.205 66 E C 2.108 178.710 176.600 0.003 0.000 1.029 66 E CA 1.692 58.088 56.400 -0.007 0.000 0.828 66 E CB -0.611 29.089 29.700 0.001 0.000 0.737 66 E HN 0.723 nan 8.360 nan 0.000 0.464 67 R N 1.080 121.587 120.500 0.010 0.000 2.082 67 R HA -0.124 4.216 4.340 0.000 0.000 0.228 67 R C 1.358 177.663 176.300 0.010 0.000 1.140 67 R CA 1.332 57.438 56.100 0.010 0.000 0.920 67 R CB -0.449 29.861 30.300 0.015 0.000 0.828 67 R HN 0.270 nan 8.270 nan 0.000 0.430 68 L N 2.078 123.313 121.223 0.019 0.000 2.919 68 L HA 0.124 4.464 4.340 0.000 0.000 0.242 68 L C 1.406 178.292 176.870 0.027 0.000 1.366 68 L CA 0.761 55.615 54.840 0.022 0.000 1.212 68 L CB 0.142 42.225 42.059 0.040 0.000 1.604 68 L HN 0.328 nan 8.230 nan 0.000 0.433 69 K N -1.162 119.246 120.400 0.013 0.000 2.485 69 K HA 0.111 4.431 4.320 0.000 0.000 0.200 69 K C 0.872 177.472 176.600 -0.001 0.000 1.352 69 K CA 0.094 56.389 56.287 0.014 0.000 0.953 69 K CB 0.607 33.112 32.500 0.008 0.000 1.387 69 K HN 0.043 nan 8.250 nan 0.000 0.512 70 E N 1.374 121.570 120.200 -0.006 0.000 2.416 70 E HA 0.048 4.398 4.350 0.000 0.000 0.189 70 E C 0.822 177.407 176.600 -0.025 0.000 1.091 70 E CA 0.081 56.473 56.400 -0.013 0.000 0.889 70 E CB 0.441 30.134 29.700 -0.011 0.000 1.015 70 E HN 0.289 nan 8.360 nan 0.000 0.479 71 I N -0.631 119.922 120.570 -0.030 0.000 4.526 71 I HA 0.141 4.311 4.170 0.000 0.000 0.330 71 I C 0.383 176.461 176.117 -0.066 0.000 1.323 71 I CA 0.380 61.648 61.300 -0.053 0.000 1.218 71 I CB 0.493 38.467 38.000 -0.043 0.000 1.233 71 I HN 0.146 nan 8.210 nan 0.000 0.430 72 L N 0.581 121.779 121.223 -0.041 0.000 2.624 72 L HA 0.302 4.642 4.340 0.000 0.000 0.222 72 L C 1.956 178.810 176.870 -0.025 0.000 1.046 72 L CA 0.875 55.691 54.840 -0.041 0.000 0.872 72 L CB -0.114 41.917 42.059 -0.046 0.000 1.190 72 L HN 0.057 nan 8.230 nan 0.000 0.487 73 E N -0.371 119.820 120.200 -0.014 0.000 2.482 73 E HA -0.114 4.236 4.350 0.000 0.000 0.196 73 E C 1.140 177.736 176.600 -0.006 0.000 1.047 73 E CA 0.889 57.287 56.400 -0.003 0.000 0.869 73 E CB 0.139 29.842 29.700 0.004 0.000 0.836 73 E HN 0.794 nan 8.360 nan 0.000 0.520 74 N N -0.922 117.767 118.700 -0.018 0.000 2.418 74 N HA -0.005 4.735 4.740 0.000 0.000 0.199 74 N C 0.208 175.709 175.510 -0.015 0.000 1.044 74 N CA -0.327 52.712 53.050 -0.020 0.000 0.943 74 N CB -0.081 38.386 38.487 -0.033 0.000 1.154 74 N HN -0.126 nan 8.380 nan 0.000 0.467 75 L N 1.576 122.775 121.223 -0.040 0.000 2.452 75 L HA 0.204 4.544 4.340 0.000 0.000 0.267 75 L C 0.849 177.768 176.870 0.083 0.000 1.188 75 L CA 0.277 55.110 54.840 -0.012 0.000 0.821 75 L CB 1.308 43.251 42.059 -0.193 0.000 1.102 75 L HN 0.330 nan 8.230 nan 0.000 0.470 76 T N 1.638 116.282 114.554 0.151 0.000 2.636 76 T HA 0.708 5.058 4.350 0.000 0.000 0.199 76 T C -0.128 174.662 174.700 0.149 0.000 0.770 76 T CA 0.429 62.600 62.100 0.119 0.000 1.712 76 T CB 0.453 69.356 68.868 0.059 0.000 3.035 76 T HN 0.451 nan 8.240 nan 0.000 0.396 77 L N -1.979 119.257 121.223 0.021 0.000 2.224 77 L HA 0.496 4.836 4.340 0.000 0.000 0.243 77 L C -0.096 176.726 176.870 -0.080 0.000 0.669 77 L CA -0.153 54.610 54.840 -0.129 0.000 1.223 77 L CB -0.637 41.331 42.059 -0.152 0.000 1.638 77 L HN 0.792 nan 8.230 nan 0.000 0.364 78 T N -2.865 111.649 114.554 -0.068 0.000 2.590 78 T HA 0.633 4.983 4.350 0.000 0.000 0.238 78 T C -1.572 173.111 174.700 -0.028 0.000 1.954 78 T CA 0.043 62.118 62.100 -0.042 0.000 0.930 78 T CB 0.433 69.272 68.868 -0.048 0.000 2.248 78 T HN 1.379 nan 8.240 nan 0.000 0.374 79 I N 2.265 122.821 120.570 -0.023 0.000 2.804 79 I HA 0.189 4.359 4.170 0.000 0.000 0.296 79 I C -3.125 172.993 176.117 0.001 0.000 1.601 79 I CA -0.764 60.530 61.300 -0.009 0.000 1.280 79 I CB 1.482 39.487 38.000 0.009 0.000 1.678 79 I HN 0.560 nan 8.210 nan 0.000 0.444 80 P HA 0.483 nan 4.420 nan 0.000 0.292 80 P C -0.773 176.537 177.300 0.017 0.000 1.326 80 P CA -0.220 62.884 63.100 0.005 0.000 0.787 80 P CB 1.469 33.168 31.700 -0.003 0.000 0.903 81 V N 1.724 121.656 119.914 0.031 0.000 2.668 81 V HA 0.472 4.592 4.120 0.000 0.000 0.304 81 V C 0.068 176.208 176.094 0.076 0.000 1.071 81 V CA -1.166 61.165 62.300 0.050 0.000 0.894 81 V CB 2.138 33.997 31.823 0.060 0.000 1.008 81 V HN 0.227 nan 8.190 nan 0.000 0.425 82 R N 3.317 123.865 120.500 0.081 0.000 2.543 82 R HA 0.310 4.650 4.340 0.000 0.000 0.348 82 R C 0.962 177.442 176.300 0.300 0.000 0.981 82 R CA 0.775 56.941 56.100 0.109 0.000 1.019 82 R CB 0.498 30.788 30.300 -0.016 0.000 0.944 82 R HN 1.074 nan 8.270 nan 0.000 0.425 83 A N 2.212 125.175 122.820 0.239 0.000 2.229 83 A HA 0.266 4.586 4.320 0.000 0.000 0.211 83 A C 1.434 179.116 177.584 0.162 0.000 1.193 83 A CA 0.707 52.856 52.037 0.186 0.000 0.879 83 A CB 0.223 19.273 19.000 0.083 0.000 0.911 83 A HN 0.776 nan 8.150 nan 0.000 0.492 84 G N -0.041 108.930 108.800 0.286 0.000 2.686 84 G HA2 -0.292 3.668 3.960 0.000 0.000 0.329 84 G HA3 -0.292 3.668 3.960 0.000 0.000 0.329 84 G C 0.032 174.969 174.900 0.061 0.000 1.187 84 G CA 0.757 45.985 45.100 0.212 0.000 0.965 84 G HN 0.573 nan 8.290 nan 0.000 0.549 85 E N 1.230 121.421 120.200 -0.015 0.000 2.218 85 E HA 0.548 4.898 4.350 0.000 0.000 0.263 85 E C 0.311 176.883 176.600 -0.045 0.000 0.879 85 E CA 0.342 56.730 56.400 -0.022 0.000 0.762 85 E CB 0.894 30.586 29.700 -0.014 0.000 1.166 85 E HN 0.837 nan 8.360 nan 0.000 0.415 86 T N 2.902 117.441 114.554 -0.025 0.000 3.538 86 T HA -0.274 4.076 4.350 0.000 0.000 0.385 86 T C 0.093 174.774 174.700 -0.032 0.000 0.766 86 T CA 1.774 63.862 62.100 -0.020 0.000 1.906 86 T CB -1.008 67.851 68.868 -0.016 0.000 1.760 86 T HN 0.454 nan 8.240 nan 0.000 0.678 87 K N 0.948 121.314 120.400 -0.056 0.000 2.426 87 K HA 0.215 4.535 4.320 0.000 0.000 0.332 87 K C -0.250 176.263 176.600 -0.145 0.000 1.275 87 K CA -0.847 55.387 56.287 -0.088 0.000 1.121 87 K CB 0.493 32.920 32.500 -0.123 0.000 1.395 87 K HN 0.092 nan 8.250 nan 0.000 0.468 88 I N 4.014 124.549 120.570 -0.058 0.000 2.813 88 I HA -0.051 4.119 4.170 0.000 0.000 0.287 88 I C 1.152 177.232 176.117 -0.061 0.000 1.196 88 I CA 0.245 61.540 61.300 -0.007 0.000 1.421 88 I CB -0.412 37.617 38.000 0.049 0.000 1.365 88 I HN 0.680 nan 8.210 nan 0.000 0.591 89 Y N 3.026 123.332 120.300 0.010 0.000 2.243 89 Y HA 0.090 4.640 4.550 0.000 0.000 0.293 89 Y C 1.950 177.854 175.900 0.006 0.000 1.124 89 Y CA 1.278 59.382 58.100 0.007 0.000 1.159 89 Y CB -0.319 38.144 38.460 0.005 0.000 1.008 89 Y HN 0.730 nan 8.280 nan 0.000 0.527 90 G N -0.951 107.953 108.800 0.174 0.000 2.940 90 G HA2 0.496 4.456 3.960 0.000 0.000 0.164 90 G HA3 0.496 4.456 3.960 0.000 0.000 0.164 90 G C -0.725 174.212 174.900 0.060 0.000 1.326 90 G CA -0.029 45.127 45.100 0.093 0.000 1.020 90 G HN 0.182 nan 8.290 nan 0.000 0.586 91 S N -2.840 112.885 115.700 0.042 0.000 2.651 91 S HA 0.527 4.997 4.470 0.000 0.000 0.279 91 S C -1.040 173.575 174.600 0.024 0.000 1.148 91 S CA -0.547 57.669 58.200 0.027 0.000 0.837 91 S CB 1.758 64.965 63.200 0.012 0.000 1.138 91 S HN 1.309 nan 8.310 nan 0.000 0.478 92 V N 2.579 122.504 119.914 0.018 0.000 2.611 92 V HA 0.388 4.508 4.120 0.000 0.000 0.286 92 V C 0.567 176.662 176.094 0.002 0.000 1.118 92 V CA 0.233 62.543 62.300 0.017 0.000 1.334 92 V CB -0.788 31.055 31.823 0.033 0.000 1.555 92 V HN 1.236 nan 8.190 nan 0.000 0.594 93 T N 0.580 115.133 114.554 -0.001 0.000 2.716 93 T HA 0.265 4.615 4.350 0.000 0.000 0.335 93 T C 1.591 176.290 174.700 -0.003 0.000 1.081 93 T CA 0.517 62.614 62.100 -0.006 0.000 1.073 93 T CB 1.105 69.973 68.868 -0.000 0.000 0.993 93 T HN 0.890 nan 8.240 nan 0.000 0.547 94 A N 1.260 124.080 122.820 -0.001 0.000 1.898 94 A HA -0.028 4.292 4.320 0.000 0.000 0.216 94 A C 2.344 179.936 177.584 0.013 0.000 1.181 94 A CA 1.355 53.397 52.037 0.008 0.000 0.620 94 A CB -0.848 18.165 19.000 0.021 0.000 0.819 94 A HN 0.786 nan 8.150 nan 0.000 0.442 95 K N 0.089 120.498 120.400 0.014 0.000 2.228 95 K HA -0.195 4.125 4.320 0.000 0.000 0.205 95 K C 1.094 177.701 176.600 0.010 0.000 1.045 95 K CA 1.764 58.060 56.287 0.016 0.000 0.931 95 K CB -0.415 32.093 32.500 0.013 0.000 0.727 95 K HN 0.468 nan 8.250 nan 0.000 0.458 96 D N 0.064 120.468 120.400 0.007 0.000 2.183 96 D HA -0.044 4.596 4.640 0.000 0.000 0.205 96 D C 1.686 177.985 176.300 -0.001 0.000 0.962 96 D CA 0.331 54.333 54.000 0.004 0.000 0.849 96 D CB 0.043 40.846 40.800 0.006 0.000 0.978 96 D HN 0.089 nan 8.370 nan 0.000 0.488 97 I N 1.292 121.861 120.570 -0.003 0.000 2.800 97 I HA -0.154 4.016 4.170 0.000 0.000 0.266 97 I C 2.056 178.160 176.117 -0.021 0.000 1.249 97 I CA 0.279 61.571 61.300 -0.014 0.000 1.458 97 I CB -1.582 36.406 38.000 -0.020 0.000 1.093 97 I HN -0.152 nan 8.210 nan 0.000 0.466 98 A N 0.971 123.785 122.820 -0.009 0.000 1.839 98 A HA -0.168 4.152 4.320 0.000 0.000 0.213 98 A C 2.272 179.852 177.584 -0.007 0.000 1.274 98 A CA 1.204 53.238 52.037 -0.005 0.000 0.608 98 A CB -0.870 18.135 19.000 0.009 0.000 0.920 98 A HN 0.307 nan 8.150 nan 0.000 0.465 99 E N 0.308 120.507 120.200 -0.002 0.000 2.164 99 E HA -0.293 4.057 4.350 0.000 0.000 0.206 99 E C 2.091 178.684 176.600 -0.012 0.000 1.032 99 E CA 1.773 58.171 56.400 -0.004 0.000 0.832 99 E CB -0.528 29.171 29.700 -0.002 0.000 0.742 99 E HN 0.464 nan 8.360 nan 0.000 0.460 100 A N 1.626 124.436 122.820 -0.016 0.000 1.827 100 A HA -0.190 4.130 4.320 0.000 0.000 0.215 100 A C 2.506 180.066 177.584 -0.040 0.000 1.212 100 A CA 1.731 53.751 52.037 -0.029 0.000 0.624 100 A CB -1.316 17.668 19.000 -0.026 0.000 0.853 100 A HN 0.416 nan 8.150 nan 0.000 0.450 101 L N -0.129 121.072 121.223 -0.037 0.000 2.089 101 L HA -0.236 4.104 4.340 0.000 0.000 0.213 101 L C 2.377 179.247 176.870 0.001 0.000 1.079 101 L CA 2.195 57.019 54.840 -0.027 0.000 0.758 101 L CB -0.314 41.725 42.059 -0.034 0.000 0.891 101 L HN 0.450 nan 8.230 nan 0.000 0.433 102 S N 0.041 115.739 115.700 -0.004 0.000 2.436 102 S HA -0.153 4.317 4.470 0.000 0.000 0.208 102 S C 1.092 175.699 174.600 0.013 0.000 1.063 102 S CA 0.814 59.019 58.200 0.009 0.000 1.120 102 S CB -0.373 62.831 63.200 0.005 0.000 1.053 102 S HN 0.387 nan 8.310 nan 0.000 0.407 103 R N 2.069 122.570 120.500 0.002 0.000 3.641 103 R HA 0.115 4.455 4.340 0.000 0.000 0.189 103 R C 0.925 177.215 176.300 -0.017 0.000 1.706 103 R CA 0.160 56.260 56.100 -0.001 0.000 1.311 103 R CB -0.277 30.021 30.300 -0.003 0.000 1.330 103 R HN 0.528 nan 8.270 nan 0.000 0.727 104 Q N -1.336 118.454 119.800 -0.016 0.000 1.527 104 Q HA -0.012 4.328 4.340 0.000 0.000 0.160 104 Q C 0.243 176.212 176.000 -0.051 0.000 0.633 104 Q CA -0.049 55.706 55.803 -0.080 0.000 0.681 104 Q CB 0.474 29.118 28.738 -0.157 0.000 1.163 104 Q HN 0.685 nan 8.270 nan 0.000 0.361 105 H N -1.712 117.350 119.070 -0.013 0.000 3.650 105 H HA 0.278 4.834 4.556 0.000 0.000 0.260 105 H C 0.217 175.537 175.328 -0.013 0.000 1.194 105 H CA 0.196 56.235 56.048 -0.014 0.000 1.135 105 H CB 1.934 31.684 29.762 -0.020 0.000 1.612 105 H HN 0.345 nan 8.280 nan 0.000 0.703 106 G N 1.895 110.758 108.800 0.106 0.000 2.272 106 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 106 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 106 G C -0.401 174.521 174.900 0.037 0.000 1.067 106 G CA 0.563 45.695 45.100 0.053 0.000 0.902 106 G HN 0.187 nan 8.290 nan 0.000 0.500 107 V N 0.143 120.080 119.914 0.039 0.000 2.735 107 V HA 0.860 4.980 4.120 0.000 0.000 0.310 107 V C 0.423 176.524 176.094 0.011 0.000 1.061 107 V CA -0.126 62.185 62.300 0.018 0.000 0.913 107 V CB 2.333 34.159 31.823 0.005 0.000 1.005 107 V HN 0.827 nan 8.190 nan 0.000 0.428 108 T N 2.115 116.679 114.554 0.017 0.000 2.792 108 T HA 0.783 5.133 4.350 0.000 0.000 0.280 108 T C 0.074 174.800 174.700 0.043 0.000 0.990 108 T CA -0.498 61.617 62.100 0.025 0.000 0.960 108 T CB 1.497 70.385 68.868 0.033 0.000 0.939 108 T HN 0.595 nan 8.240 nan 0.000 0.439 109 I N -0.074 120.522 120.570 0.043 0.000 5.332 109 I HA 0.564 4.734 4.170 0.000 0.000 0.185 109 I C 0.147 176.377 176.117 0.189 0.000 0.648 109 I CA -0.852 60.522 61.300 0.124 0.000 2.628 109 I CB 0.435 38.398 38.000 -0.063 0.000 1.382 109 I HN 0.420 nan 8.210 nan 0.000 0.502 110 D N 0.487 121.013 120.400 0.210 0.000 3.239 110 D HA 0.163 4.803 4.640 0.000 0.000 0.265 110 D C -1.102 175.251 176.300 0.089 0.000 1.442 110 D CA 0.653 54.741 54.000 0.146 0.000 1.178 110 D CB -1.608 39.287 40.800 0.158 0.000 1.198 110 D HN 0.367 nan 8.370 nan 0.000 0.366 111 P HA 0.006 nan 4.420 nan 0.000 0.240 111 P C -0.011 177.369 177.300 0.132 0.000 1.190 111 P CA 0.438 63.613 63.100 0.126 0.000 0.781 111 P CB 0.019 31.761 31.700 0.069 0.000 0.931 112 K N 1.640 122.088 120.400 0.079 0.000 2.513 112 K HA -0.039 4.281 4.320 0.000 0.000 0.275 112 K C -0.089 176.533 176.600 0.036 0.000 1.025 112 K CA -0.161 56.154 56.287 0.047 0.000 1.125 112 K CB -0.238 32.279 32.500 0.028 0.000 0.843 112 K HN -0.188 nan 8.250 nan 0.000 0.486 113 R N 0.843 121.354 120.500 0.017 0.000 3.056 113 R HA -0.120 4.220 4.340 0.000 0.000 0.264 113 R C -0.453 175.848 176.300 0.002 0.000 1.005 113 R CA 0.338 56.421 56.100 -0.029 0.000 0.665 113 R CB -1.408 28.833 30.300 -0.098 0.000 1.296 113 R HN 0.739 nan 8.270 nan 0.000 0.404 114 L N -1.238 120.037 121.223 0.088 0.000 2.775 114 L HA 0.710 5.050 4.340 0.000 0.000 0.175 114 L C 0.048 176.980 176.870 0.105 0.000 1.110 114 L CA 2.002 56.958 54.840 0.194 0.000 0.862 114 L CB 0.270 42.437 42.059 0.179 0.000 1.381 114 L HN 0.634 nan 8.230 nan 0.000 0.499 115 A N 0.470 123.324 122.820 0.055 0.000 1.967 115 A HA 0.067 4.387 4.320 0.000 0.000 0.231 115 A C -0.363 177.223 177.584 0.003 0.000 2.880 115 A CA 0.020 52.071 52.037 0.024 0.000 2.069 115 A CB -1.952 17.063 19.000 0.026 0.000 0.225 115 A HN 0.220 nan 8.150 nan 0.000 0.907 116 L N 0.763 121.988 121.223 0.004 0.000 2.803 116 L HA 0.340 4.680 4.340 0.000 0.000 0.241 116 L C 0.549 177.407 176.870 -0.020 0.000 1.404 116 L CA 0.454 55.288 54.840 -0.011 0.000 1.211 116 L CB -0.302 41.757 42.059 0.000 0.000 1.585 116 L HN 0.368 nan 8.230 nan 0.000 0.430 117 E N 3.645 123.828 120.200 -0.028 0.000 1.795 117 E HA 0.037 4.387 4.350 0.000 0.000 0.261 117 E C -0.370 176.206 176.600 -0.039 0.000 1.238 117 E CA 0.034 56.416 56.400 -0.029 0.000 1.001 117 E CB -0.125 29.557 29.700 -0.030 0.000 1.065 117 E HN 0.227 nan 8.360 nan 0.000 0.418 118 K N 0.198 120.579 120.400 -0.030 0.000 7.179 118 K HA -0.125 4.195 4.320 0.000 0.000 0.702 118 K C -2.643 173.931 176.600 -0.044 0.000 2.556 118 K CA -0.145 56.123 56.287 -0.032 0.000 1.884 118 K CB -1.483 30.998 32.500 -0.033 0.000 2.172 118 K HN 0.357 nan 8.250 nan 0.000 0.261 119 P HA -0.052 nan 4.420 nan 0.000 0.268 119 P C 0.317 177.580 177.300 -0.061 0.000 1.189 119 P CA -0.323 62.755 63.100 -0.037 0.000 0.771 119 P CB 0.350 32.038 31.700 -0.020 0.000 0.822 120 I N 1.864 122.388 120.570 -0.077 0.000 2.352 120 I HA 0.295 4.465 4.170 0.000 0.000 0.290 120 I C 0.084 176.169 176.117 -0.054 0.000 1.036 120 I CA -0.127 61.100 61.300 -0.121 0.000 1.336 120 I CB -0.216 37.672 38.000 -0.188 0.000 1.407 120 I HN 0.167 nan 8.210 nan 0.000 0.497 121 K N 5.832 126.205 120.400 -0.045 0.000 2.352 121 K HA 0.612 4.932 4.320 0.000 0.000 0.240 121 K C -1.071 175.549 176.600 0.035 0.000 1.017 121 K CA -0.405 55.881 56.287 -0.002 0.000 0.851 121 K CB 1.020 33.512 32.500 -0.014 0.000 1.261 121 K HN 0.764 nan 8.250 nan 0.000 0.451 122 E N 0.251 120.475 120.200 0.039 0.000 8.064 122 E HA -0.216 4.134 4.350 0.000 0.000 0.466 122 E C -0.801 175.883 176.600 0.140 0.000 0.773 122 E CA 0.480 56.917 56.400 0.062 0.000 1.348 122 E CB -0.346 29.392 29.700 0.062 0.000 0.986 122 E HN 0.411 nan 8.360 nan 0.000 0.265 123 L N 0.469 121.741 121.223 0.083 0.000 2.479 123 L HA 0.657 4.997 4.340 0.000 0.000 0.248 123 L C 1.246 178.100 176.870 -0.026 0.000 1.205 123 L CA 0.690 55.560 54.840 0.049 0.000 0.817 123 L CB 0.420 42.478 42.059 -0.001 0.000 1.162 123 L HN 0.902 nan 8.230 nan 0.000 0.486 124 G N 0.012 108.684 108.800 -0.213 0.000 2.350 124 G HA2 0.126 4.086 3.960 0.000 0.000 0.282 124 G HA3 0.126 4.086 3.960 0.000 0.000 0.282 124 G C -1.634 172.893 174.900 -0.621 0.000 1.314 124 G CA -0.668 44.134 45.100 -0.496 0.000 0.915 124 G HN 0.382 nan 8.290 nan 0.000 0.499 125 E N 0.597 120.371 120.200 -0.710 0.000 2.914 125 E HA 0.369 4.719 4.350 0.000 0.000 0.246 125 E C -1.233 175.147 176.600 -0.365 0.000 1.146 125 E CA -0.274 55.871 56.400 -0.426 0.000 0.803 125 E CB 0.686 30.263 29.700 -0.205 0.000 1.409 125 E HN 0.457 nan 8.360 nan 0.000 0.392 126 Y N -0.772 119.527 120.300 -0.001 0.000 2.354 126 Y HA 0.515 5.065 4.550 0.000 0.000 0.322 126 Y C 0.854 176.755 175.900 0.002 0.000 1.253 126 Y CA -1.236 56.864 58.100 0.001 0.000 1.272 126 Y CB 0.922 39.383 38.460 0.001 0.000 1.255 126 Y HN -0.077 nan 8.280 nan 0.000 0.500 127 V N 4.252 124.270 119.914 0.174 0.000 2.305 127 V HA 0.228 4.348 4.120 0.000 0.000 0.275 127 V C -0.647 175.499 176.094 0.087 0.000 1.020 127 V CA -0.614 61.745 62.300 0.098 0.000 0.811 127 V CB 0.990 32.851 31.823 0.062 0.000 1.031 127 V HN 0.594 nan 8.190 nan 0.000 0.439 128 L N 4.916 126.184 121.223 0.076 0.000 2.322 128 L HA 0.677 5.017 4.340 0.000 0.000 0.279 128 L C 0.782 177.690 176.870 0.062 0.000 1.036 128 L CA 0.285 55.159 54.840 0.056 0.000 0.807 128 L CB 2.338 44.419 42.059 0.036 0.000 1.226 128 L HN 0.827 nan 8.230 nan 0.000 0.433 129 T N 1.521 116.118 114.554 0.070 0.000 2.788 129 T HA 0.355 4.705 4.350 0.000 0.000 0.287 129 T C -0.373 174.438 174.700 0.185 0.000 1.007 129 T CA -0.117 62.041 62.100 0.097 0.000 1.005 129 T CB 1.783 70.690 68.868 0.065 0.000 1.012 129 T HN 0.537 nan 8.240 nan 0.000 0.530 130 Y N -0.229 120.068 120.300 -0.006 0.000 2.974 130 Y HA 0.683 5.233 4.550 0.000 0.000 0.310 130 Y C -0.598 175.292 175.900 -0.017 0.000 1.526 130 Y CA -1.297 56.798 58.100 -0.008 0.000 1.087 130 Y CB 1.447 39.903 38.460 -0.006 0.000 1.404 130 Y HN 0.819 nan 8.280 nan 0.000 0.491 131 K N -0.120 119.961 120.400 -0.532 0.000 2.056 131 K HA 0.527 4.847 4.320 0.000 0.000 0.252 131 K C -2.953 173.419 176.600 -0.379 0.000 0.900 131 K CA -1.371 54.691 56.287 -0.375 0.000 0.763 131 K CB 0.487 32.799 32.500 -0.313 0.000 1.558 131 K HN 0.266 nan 8.250 nan 0.000 0.448 132 P HA 0.265 nan 4.420 nan 0.000 0.292 132 P C -1.454 175.791 177.300 -0.091 0.000 1.283 132 P CA -0.025 63.015 63.100 -0.099 0.000 0.835 132 P CB 0.693 32.406 31.700 0.023 0.000 1.017 133 H N 1.440 120.469 119.070 -0.068 0.000 2.795 133 H HA -0.176 4.380 4.556 0.000 0.000 0.312 133 H C -2.308 173.003 175.328 -0.028 0.000 1.004 133 H CA -0.213 55.811 56.048 -0.040 0.000 1.124 133 H CB -2.359 27.385 29.762 -0.031 0.000 1.014 133 H HN 0.389 nan 8.280 nan 0.000 0.778 134 P HA -0.232 nan 4.420 nan 0.000 0.016 134 P C -0.099 177.090 177.300 -0.186 0.000 0.541 134 P CA 1.819 64.847 63.100 -0.120 0.000 1.033 134 P CB -0.735 30.923 31.700 -0.070 0.000 1.901 135 E N -0.702 119.427 120.200 -0.119 0.000 2.478 135 E HA 0.240 4.590 4.350 0.000 0.000 0.262 135 E C 0.190 176.773 176.600 -0.029 0.000 1.243 135 E CA -0.458 55.894 56.400 -0.080 0.000 1.039 135 E CB 0.317 29.991 29.700 -0.043 0.000 0.983 135 E HN 0.094 nan 8.360 nan 0.000 0.479 136 V N 0.229 120.159 119.914 0.026 0.000 2.733 136 V HA 0.523 4.643 4.120 0.000 0.000 0.306 136 V C -2.683 173.462 176.094 0.085 0.000 1.084 136 V CA -2.220 60.112 62.300 0.053 0.000 0.905 136 V CB 2.567 34.430 31.823 0.067 0.000 1.010 136 V HN 0.809 nan 8.190 nan 0.000 0.424 137 P HA 0.457 nan 4.420 nan 0.000 0.296 137 P C -0.959 176.364 177.300 0.037 0.000 1.306 137 P CA -0.355 62.777 63.100 0.053 0.000 0.818 137 P CB 1.970 33.693 31.700 0.039 0.000 0.969 138 I N 3.457 124.046 120.570 0.032 0.000 2.509 138 I HA 0.300 4.470 4.170 0.000 0.000 0.293 138 I C -0.928 175.204 176.117 0.025 0.000 1.020 138 I CA -1.011 60.294 61.300 0.009 0.000 1.088 138 I CB 2.183 40.158 38.000 -0.042 0.000 1.267 138 I HN 0.280 nan 8.210 nan 0.000 0.430 139 Q N 7.845 127.662 119.800 0.029 0.000 2.257 139 Q HA 0.792 5.132 4.340 0.000 0.000 0.262 139 Q C -1.131 174.893 176.000 0.040 0.000 0.997 139 Q CA -0.680 55.149 55.803 0.043 0.000 0.873 139 Q CB 2.094 30.853 28.738 0.034 0.000 1.312 139 Q HN 0.679 nan 8.270 nan 0.000 0.450 140 L N -2.585 118.671 121.223 0.055 0.000 2.518 140 L HA 0.696 5.036 4.340 0.000 0.000 0.257 140 L C -1.257 175.633 176.870 0.033 0.000 0.980 140 L CA -1.332 53.533 54.840 0.042 0.000 0.837 140 L CB 2.277 44.363 42.059 0.046 0.000 1.410 140 L HN 0.485 nan 8.230 nan 0.000 0.410 141 K N 1.229 121.634 120.400 0.008 0.000 2.098 141 K HA 0.631 4.951 4.320 0.000 0.000 0.261 141 K C -0.709 175.897 176.600 0.010 0.000 0.987 141 K CA -0.791 55.488 56.287 -0.013 0.000 0.916 141 K CB 2.197 34.684 32.500 -0.022 0.000 1.039 141 K HN 0.588 nan 8.250 nan 0.000 0.455 142 V N -0.695 119.217 119.914 -0.002 0.000 2.327 142 V HA 0.329 4.449 4.120 0.000 0.000 0.272 142 V C -0.276 175.823 176.094 0.009 0.000 1.019 142 V CA -0.692 61.626 62.300 0.030 0.000 0.814 142 V CB 0.863 32.735 31.823 0.081 0.000 1.040 142 V HN 0.623 nan 8.190 nan 0.000 0.440 143 S N 2.893 118.599 115.700 0.009 0.000 2.607 143 S HA 0.775 5.245 4.470 0.000 0.000 0.272 143 S C -0.044 174.568 174.600 0.020 0.000 1.166 143 S CA -0.247 57.957 58.200 0.006 0.000 1.021 143 S CB 2.061 65.260 63.200 -0.002 0.000 1.113 143 S HN 0.983 nan 8.310 nan 0.000 0.531 144 V N 0.801 120.726 119.914 0.018 0.000 3.074 144 V HA 0.681 4.801 4.120 0.000 0.000 0.314 144 V C 0.294 176.401 176.094 0.022 0.000 1.117 144 V CA 0.148 62.467 62.300 0.031 0.000 1.014 144 V CB 1.247 33.090 31.823 0.033 0.000 1.057 144 V HN 1.252 nan 8.190 nan 0.000 0.438 145 V N 0.863 120.793 119.914 0.026 0.000 0.690 145 V HA -0.211 3.909 4.120 0.000 0.000 0.092 145 V C 0.396 176.492 176.094 0.003 0.000 0.791 145 V CA 1.302 63.608 62.300 0.010 0.000 3.101 145 V CB -2.112 29.714 31.823 0.004 0.000 0.196 145 V HN 2.717 nan 8.190 nan 0.000 0.102 146 A N 0.000 122.818 122.820 -0.003 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 146 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486