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 2nm2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQDTIFLKGM RFYGYHGALS AENEIGQIFK VDVTLKVDLS EAGRTDNVID DATA SEQUENCE TVHYGEVFEE VKSIMEGKAV NLLEHLAERI ANRINSQYNR VMETKVRITK DATA SEQUENCE ENPPIPGHYD GVGIEIVREN K 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 Q N 1.022 120.836 119.800 0.024 0.000 2.074 2 Q HA 0.330 4.670 4.340 0.000 0.000 0.265 2 Q C -1.053 174.969 176.000 0.037 0.000 0.855 2 Q CA -0.387 55.433 55.803 0.028 0.000 1.083 2 Q CB 0.896 29.649 28.738 0.025 0.000 1.260 2 Q HN 0.629 nan 8.270 nan 0.000 0.427 3 D N 1.604 122.026 120.400 0.037 0.000 2.341 3 D HA 0.276 4.916 4.640 0.000 0.000 0.245 3 D C -0.060 176.274 176.300 0.056 0.000 1.106 3 D CA 0.671 54.698 54.000 0.045 0.000 0.905 3 D CB 1.060 41.880 40.800 0.034 0.000 1.202 3 D HN 0.145 nan 8.370 nan 0.000 0.426 4 T N -1.108 113.494 114.554 0.080 0.000 3.237 4 T HA 0.452 4.802 4.350 0.000 0.000 0.319 4 T C -0.286 174.487 174.700 0.122 0.000 1.037 4 T CA -0.782 61.377 62.100 0.098 0.000 1.048 4 T CB 0.126 69.065 68.868 0.118 0.000 1.081 4 T HN 0.214 nan 8.240 nan 0.000 0.455 5 I N 4.692 125.300 120.570 0.064 0.000 2.416 5 I HA 0.441 4.611 4.170 0.000 0.000 0.288 5 I C -0.219 175.934 176.117 0.059 0.000 1.051 5 I CA -0.621 60.676 61.300 -0.005 0.000 1.375 5 I CB 0.383 38.367 38.000 -0.027 0.000 1.407 5 I HN 0.708 nan 8.210 nan 0.000 0.516 6 F N 6.274 126.246 119.950 0.036 0.000 2.546 6 F HA 0.768 5.295 4.527 -0.000 0.000 0.320 6 F C -1.270 174.522 175.800 -0.013 0.000 1.076 6 F CA -1.382 56.627 58.000 0.014 0.000 0.928 6 F CB 1.014 40.015 39.000 0.001 0.000 1.189 6 F HN 0.157 nan 8.300 nan 0.000 0.465 7 L N 4.321 125.706 121.223 0.270 0.000 2.492 7 L HA 0.405 4.745 4.340 0.000 0.000 0.258 7 L C -1.270 175.723 176.870 0.206 0.000 1.028 7 L CA -0.533 54.422 54.840 0.192 0.000 0.900 7 L CB 1.305 43.463 42.059 0.165 0.000 1.191 7 L HN 0.742 nan 8.230 nan 0.000 0.459 8 K N 1.165 121.692 120.400 0.212 0.000 2.244 8 K HA 0.798 5.118 4.320 0.000 0.000 0.260 8 K C 0.754 177.385 176.600 0.053 0.000 0.951 8 K CA -0.490 55.857 56.287 0.100 0.000 0.826 8 K CB 1.956 34.469 32.500 0.022 0.000 1.108 8 K HN 0.457 nan 8.250 nan 0.000 0.433 9 G N 2.382 111.200 108.800 0.029 0.000 2.141 9 G HA2 -0.272 3.688 3.960 0.000 0.000 0.231 9 G HA3 -0.272 3.688 3.960 0.000 0.000 0.231 9 G C -0.024 174.844 174.900 -0.052 0.000 0.984 9 G CA -0.347 44.748 45.100 -0.008 0.000 0.660 9 G HN 0.564 nan 8.290 nan 0.000 0.525 10 M N 0.968 120.536 119.600 -0.052 0.000 2.356 10 M HA 0.297 4.777 4.480 0.000 0.000 0.348 10 M C 0.859 176.831 176.300 -0.547 0.000 1.595 10 M CA 0.849 56.001 55.300 -0.247 0.000 1.095 10 M CB 0.246 32.792 32.600 -0.089 0.000 1.963 10 M HN 0.169 nan 8.290 nan 0.000 0.459 11 R N 3.366 123.475 120.500 -0.651 0.000 2.480 11 R HA 0.684 5.024 4.340 0.000 0.000 0.306 11 R C -1.360 174.570 176.300 -0.615 0.000 0.958 11 R CA -0.432 55.382 56.100 -0.476 0.000 0.861 11 R CB 1.435 31.631 30.300 -0.175 0.000 1.171 11 R HN 0.463 nan 8.270 nan 0.000 0.445 12 F N 0.628 120.667 119.950 0.147 0.000 2.639 12 F HA 0.366 4.893 4.527 0.000 0.000 0.339 12 F C -0.484 175.432 175.800 0.192 0.000 1.071 12 F CA -1.153 56.949 58.000 0.170 0.000 0.994 12 F CB 0.850 39.939 39.000 0.148 0.000 1.341 12 F HN 0.309 nan 8.300 nan 0.000 0.498 13 Y N 0.956 121.433 120.300 0.294 0.000 2.478 13 Y HA 0.662 5.212 4.550 -0.000 0.000 0.329 13 Y C -0.118 175.867 175.900 0.142 0.000 0.967 13 Y CA -0.906 57.269 58.100 0.125 0.000 1.255 13 Y CB 0.694 39.184 38.460 0.050 0.000 1.103 13 Y HN 0.618 nan 8.280 nan 0.000 0.497 14 G N 3.085 111.947 108.800 0.102 0.000 2.453 14 G HA2 0.306 4.266 3.960 0.000 0.000 0.323 14 G HA3 0.306 4.266 3.960 0.000 0.000 0.323 14 G C -1.270 173.554 174.900 -0.125 0.000 1.198 14 G CA -0.567 44.584 45.100 0.085 0.000 0.959 14 G HN 0.585 nan 8.290 nan 0.000 0.482 15 Y N 0.786 120.966 120.300 -0.200 0.000 2.625 15 Y HA 0.232 4.782 4.550 0.000 0.000 0.285 15 Y C 0.999 176.930 175.900 0.052 0.000 1.168 15 Y CA -0.870 57.210 58.100 -0.032 0.000 1.250 15 Y CB -0.517 37.961 38.460 0.029 0.000 1.130 15 Y HN 0.362 nan 8.280 nan 0.000 0.526 16 H N 0.323 119.650 119.070 0.428 0.000 2.615 16 H HA 0.635 5.191 4.556 0.000 0.000 0.363 16 H C 0.795 176.310 175.328 0.311 0.000 1.148 16 H CA 0.061 56.275 56.048 0.276 0.000 1.401 16 H CB 1.144 30.927 29.762 0.035 0.000 1.461 16 H HN 0.393 nan 8.280 nan 0.000 0.588 17 G N -1.242 107.748 108.800 0.316 0.000 2.352 17 G HA2 0.306 4.266 3.960 0.000 0.000 0.303 17 G HA3 0.306 4.266 3.960 0.000 0.000 0.303 17 G C 0.016 174.990 174.900 0.123 0.000 1.593 17 G CA -0.158 45.066 45.100 0.206 0.000 0.963 17 G HN 0.648 nan 8.290 nan 0.000 0.685 18 A N -0.106 122.763 122.820 0.081 0.000 2.208 18 A HA 0.554 4.874 4.320 0.000 0.000 0.209 18 A C 1.191 178.801 177.584 0.042 0.000 1.161 18 A CA 1.073 53.139 52.037 0.047 0.000 0.782 18 A CB -0.151 18.865 19.000 0.028 0.000 0.816 18 A HN 1.392 nan 8.150 nan 0.000 0.477 19 L N -0.318 120.935 121.223 0.050 0.000 2.479 19 L HA 0.358 4.698 4.340 0.000 0.000 0.249 19 L C 1.702 178.603 176.870 0.050 0.000 1.178 19 L CA 1.033 55.898 54.840 0.041 0.000 0.811 19 L CB 1.109 43.189 42.059 0.035 0.000 1.187 19 L HN 0.222 nan 8.230 nan 0.000 0.480 20 S N 0.113 115.839 115.700 0.043 0.000 2.460 20 S HA 0.115 4.585 4.470 0.000 0.000 0.226 20 S C 1.661 176.296 174.600 0.059 0.000 1.057 20 S CA 0.297 58.526 58.200 0.049 0.000 0.948 20 S CB -0.682 62.540 63.200 0.037 0.000 0.822 20 S HN 0.725 nan 8.310 nan 0.000 0.512 21 A N 1.949 124.798 122.820 0.048 0.000 1.969 21 A HA -0.029 4.291 4.320 0.000 0.000 0.218 21 A C 2.117 179.735 177.584 0.058 0.000 1.169 21 A CA 1.414 53.480 52.037 0.049 0.000 0.635 21 A CB -0.671 18.348 19.000 0.032 0.000 0.810 21 A HN 0.646 nan 8.150 nan 0.000 0.445 22 E N 0.402 120.633 120.200 0.051 0.000 2.017 22 E HA -0.184 4.166 4.350 0.000 0.000 0.193 22 E C 1.074 177.737 176.600 0.106 0.000 0.997 22 E CA 1.231 57.657 56.400 0.042 0.000 0.804 22 E CB -0.296 29.431 29.700 0.044 0.000 0.757 22 E HN 0.586 nan 8.360 nan 0.000 0.448 23 N N 0.850 119.637 118.700 0.144 0.000 2.696 23 N HA -0.143 4.597 4.740 0.000 0.000 0.196 23 N C 1.046 176.705 175.510 0.248 0.000 1.220 23 N CA 0.711 53.887 53.050 0.211 0.000 0.940 23 N CB -0.027 38.552 38.487 0.153 0.000 0.999 23 N HN 0.349 nan 8.380 nan 0.000 0.447 24 E N 0.004 120.340 120.200 0.226 0.000 2.192 24 E HA 0.234 4.584 4.350 0.000 0.000 0.196 24 E C 1.586 178.391 176.600 0.343 0.000 0.922 24 E CA -0.109 56.426 56.400 0.225 0.000 0.924 24 E CB 0.310 30.086 29.700 0.126 0.000 0.911 24 E HN 0.113 nan 8.360 nan 0.000 0.478 25 I N 0.754 121.442 120.570 0.196 0.000 2.584 25 I HA 0.073 4.244 4.170 0.000 0.000 0.255 25 I C 1.272 177.328 176.117 -0.102 0.000 1.145 25 I CA 0.632 61.999 61.300 0.111 0.000 1.462 25 I CB -0.191 37.829 38.000 0.034 0.000 1.102 25 I HN 0.275 nan 8.210 nan 0.000 0.433 26 G N 1.710 110.343 108.800 -0.278 0.000 2.804 26 G HA2 -0.209 3.751 3.960 0.000 0.000 0.230 26 G HA3 -0.209 3.751 3.960 0.000 0.000 0.230 26 G C -0.529 173.884 174.900 -0.811 0.000 1.386 26 G CA 0.091 44.733 45.100 -0.764 0.000 0.875 26 G HN 0.608 nan 8.290 nan 0.000 0.557 27 Q N -2.099 116.919 119.800 -1.303 0.000 2.903 27 Q HA 0.486 4.826 4.340 0.000 0.000 0.277 27 Q C -0.596 174.726 176.000 -1.131 0.000 0.933 27 Q CA -1.319 53.789 55.803 -1.159 0.000 0.822 27 Q CB 0.533 28.849 28.738 -0.704 0.000 1.693 27 Q HN 0.924 nan 8.270 nan 0.000 0.447 28 I N 1.285 121.431 120.570 -0.706 0.000 2.815 28 I HA 0.090 4.260 4.170 0.000 0.000 0.291 28 I C -0.300 175.603 176.117 -0.358 0.000 1.209 28 I CA 0.646 61.742 61.300 -0.340 0.000 1.431 28 I CB -0.568 37.349 38.000 -0.139 0.000 1.351 28 I HN 0.547 nan 8.210 nan 0.000 0.585 29 F N 5.266 125.198 119.950 -0.030 0.000 2.500 29 F HA 0.332 4.859 4.527 -0.000 0.000 0.349 29 F C 0.556 176.401 175.800 0.074 0.000 1.127 29 F CA -0.862 57.169 58.000 0.051 0.000 0.998 29 F CB 1.074 40.160 39.000 0.145 0.000 1.237 29 F HN 0.338 nan 8.300 nan 0.000 0.439 30 K N 3.204 123.733 120.400 0.214 0.000 2.298 30 K HA 0.646 4.966 4.320 0.000 0.000 0.280 30 K C -1.319 175.378 176.600 0.162 0.000 1.032 30 K CA -0.179 56.172 56.287 0.107 0.000 0.958 30 K CB 0.880 33.411 32.500 0.052 0.000 0.978 30 K HN 0.450 nan 8.250 nan 0.000 0.472 31 V N 4.084 124.074 119.914 0.127 0.000 2.567 31 V HA 0.161 4.281 4.120 0.000 0.000 0.298 31 V C -1.421 174.745 176.094 0.120 0.000 1.047 31 V CA -0.972 61.426 62.300 0.163 0.000 0.880 31 V CB 1.865 33.868 31.823 0.300 0.000 1.009 31 V HN 0.853 nan 8.190 nan 0.000 0.429 32 D N 3.211 123.667 120.400 0.093 0.000 2.217 32 D HA 0.675 5.315 4.640 0.000 0.000 0.243 32 D C -0.798 175.557 176.300 0.091 0.000 1.054 32 D CA -0.215 53.837 54.000 0.086 0.000 0.838 32 D CB 2.366 43.200 40.800 0.058 0.000 1.162 32 D HN 0.303 nan 8.370 nan 0.000 0.472 33 V N 2.554 122.534 119.914 0.110 0.000 2.524 33 V HA 0.393 4.513 4.120 0.000 0.000 0.297 33 V C -0.414 175.752 176.094 0.120 0.000 1.035 33 V CA -0.547 61.814 62.300 0.102 0.000 0.867 33 V CB 2.015 33.897 31.823 0.098 0.000 1.004 33 V HN 0.586 nan 8.190 nan 0.000 0.426 34 T N 6.711 121.327 114.554 0.105 0.000 2.797 34 T HA 0.679 5.029 4.350 0.000 0.000 0.279 34 T C -0.456 174.297 174.700 0.088 0.000 0.991 34 T CA -0.339 61.833 62.100 0.119 0.000 0.979 34 T CB 1.049 69.983 68.868 0.110 0.000 0.943 34 T HN 0.370 nan 8.240 nan 0.000 0.444 35 L N 3.099 124.372 121.223 0.083 0.000 2.298 35 L HA 0.488 4.828 4.340 0.000 0.000 0.284 35 L C 0.534 177.437 176.870 0.054 0.000 1.013 35 L CA -1.133 53.745 54.840 0.062 0.000 0.824 35 L CB 1.069 43.158 42.059 0.050 0.000 1.221 35 L HN 0.255 nan 8.230 nan 0.000 0.418 36 K N 3.934 124.363 120.400 0.050 0.000 2.165 36 K HA 0.266 4.586 4.320 0.000 0.000 0.270 36 K C -0.867 175.755 176.600 0.037 0.000 1.091 36 K CA 0.077 56.390 56.287 0.043 0.000 1.019 36 K CB -0.019 32.504 32.500 0.038 0.000 1.101 36 K HN 0.356 nan 8.250 nan 0.000 0.397 37 V N 2.044 121.976 119.914 0.031 0.000 2.962 37 V HA 0.190 4.310 4.120 0.000 0.000 0.313 37 V C -0.446 175.659 176.094 0.019 0.000 1.099 37 V CA -1.272 61.041 62.300 0.021 0.000 0.971 37 V CB 2.220 34.046 31.823 0.005 0.000 1.028 37 V HN 0.526 nan 8.190 nan 0.000 0.430 38 D N 2.301 122.710 120.400 0.015 0.000 2.317 38 D HA 0.383 5.023 4.640 0.000 0.000 0.234 38 D C 0.243 176.548 176.300 0.008 0.000 1.112 38 D CA -0.155 53.854 54.000 0.014 0.000 0.840 38 D CB 1.070 41.878 40.800 0.014 0.000 1.078 38 D HN 0.470 nan 8.370 nan 0.000 0.486 39 L N 3.241 124.469 121.223 0.009 0.000 2.783 39 L HA 0.163 4.503 4.340 0.000 0.000 0.236 39 L C 1.382 178.255 176.870 0.004 0.000 1.225 39 L CA -0.172 54.669 54.840 0.002 0.000 1.026 39 L CB -0.098 41.962 42.059 0.003 0.000 1.314 39 L HN 0.342 nan 8.230 nan 0.000 0.489 40 S N 0.011 115.715 115.700 0.006 0.000 2.395 40 S HA -0.122 4.348 4.470 0.000 0.000 0.225 40 S C 1.784 176.386 174.600 0.003 0.000 1.027 40 S CA 0.915 59.119 58.200 0.006 0.000 0.965 40 S CB 0.251 63.456 63.200 0.008 0.000 0.812 40 S HN 0.419 nan 8.310 nan 0.000 0.482 41 E N 2.137 122.338 120.200 0.002 0.000 2.021 41 E HA 0.111 4.461 4.350 0.000 0.000 0.189 41 E C 2.119 178.717 176.600 -0.004 0.000 0.980 41 E CA 1.183 57.583 56.400 -0.000 0.000 0.803 41 E CB -0.627 29.073 29.700 0.001 0.000 0.766 41 E HN 0.299 nan 8.360 nan 0.000 0.449 42 A N 0.432 123.247 122.820 -0.007 0.000 1.903 42 A HA -0.197 4.123 4.320 0.000 0.000 0.219 42 A C 2.486 180.063 177.584 -0.012 0.000 1.191 42 A CA 2.355 54.384 52.037 -0.014 0.000 0.638 42 A CB -1.622 17.365 19.000 -0.022 0.000 0.823 42 A HN 0.430 nan 8.150 nan 0.000 0.451 43 G N -1.301 107.495 108.800 -0.007 0.000 2.422 43 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 43 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 43 G C 1.753 176.651 174.900 -0.002 0.000 1.146 43 G CA 1.013 46.111 45.100 -0.003 0.000 0.769 43 G HN 0.537 nan 8.290 nan 0.000 0.547 44 R N 0.206 120.705 120.500 -0.001 0.000 2.062 44 R HA -0.067 4.273 4.340 0.000 0.000 0.229 44 R C 2.909 179.207 176.300 -0.002 0.000 1.128 44 R CA 1.996 58.096 56.100 -0.001 0.000 0.960 44 R CB -0.463 29.837 30.300 0.001 0.000 0.855 44 R HN 0.514 nan 8.270 nan 0.000 0.432 45 T N -2.273 112.278 114.554 -0.004 0.000 2.706 45 T HA -0.074 4.276 4.350 0.000 0.000 0.255 45 T C 0.687 175.383 174.700 -0.008 0.000 1.048 45 T CA 1.146 63.243 62.100 -0.006 0.000 1.153 45 T CB -0.143 68.721 68.868 -0.006 0.000 0.865 45 T HN 0.364 nan 8.240 nan 0.000 0.414 46 D N 0.715 121.108 120.400 -0.011 0.000 3.114 46 D HA -0.120 4.520 4.640 0.000 0.000 0.211 46 D C -1.071 175.218 176.300 -0.018 0.000 1.065 46 D CA 0.106 54.097 54.000 -0.015 0.000 0.886 46 D CB -2.078 38.715 40.800 -0.012 0.000 1.075 46 D HN 0.743 nan 8.370 nan 0.000 0.445 47 N N -1.018 117.671 118.700 -0.018 0.000 2.269 47 N HA 0.450 5.190 4.740 0.000 0.000 0.304 47 N C 1.330 176.828 175.510 -0.020 0.000 1.072 47 N CA -0.654 52.386 53.050 -0.017 0.000 0.802 47 N CB 2.224 40.704 38.487 -0.013 0.000 1.348 47 N HN -0.146 nan 8.380 nan 0.000 0.484 48 V N 1.149 121.052 119.914 -0.019 0.000 2.324 48 V HA -0.242 3.878 4.120 0.000 0.000 0.250 48 V C 2.095 178.179 176.094 -0.018 0.000 1.060 48 V CA 1.479 63.769 62.300 -0.016 0.000 1.042 48 V CB -0.584 31.232 31.823 -0.012 0.000 0.650 48 V HN 0.731 nan 8.190 nan 0.000 0.450 49 I N 1.258 121.820 120.570 -0.014 0.000 2.874 49 I HA -0.245 3.925 4.170 0.000 0.000 0.271 49 I C 1.139 177.253 176.117 -0.005 0.000 1.263 49 I CA 1.678 62.974 61.300 -0.007 0.000 1.443 49 I CB -0.633 37.364 38.000 -0.006 0.000 1.100 49 I HN 0.348 nan 8.210 nan 0.000 0.480 50 D N -0.744 119.650 120.400 -0.011 0.000 2.398 50 D HA 0.184 4.824 4.640 0.000 0.000 0.210 50 D C 0.686 176.975 176.300 -0.017 0.000 1.094 50 D CA 0.404 54.397 54.000 -0.010 0.000 0.839 50 D CB 0.407 41.201 40.800 -0.011 0.000 0.963 50 D HN 0.363 nan 8.370 nan 0.000 0.506 51 T N -1.463 113.073 114.554 -0.029 0.000 2.649 51 T HA 0.400 4.750 4.350 0.000 0.000 0.305 51 T C -1.745 172.904 174.700 -0.084 0.000 1.409 51 T CA -0.652 61.418 62.100 -0.050 0.000 1.021 51 T CB 0.697 69.528 68.868 -0.062 0.000 1.726 51 T HN -0.284 nan 8.240 nan 0.000 0.475 52 V N 2.364 122.195 119.914 -0.138 0.000 2.398 52 V HA 0.483 4.603 4.120 0.000 0.000 0.286 52 V C -0.144 175.843 176.094 -0.177 0.000 1.026 52 V CA -0.832 61.313 62.300 -0.258 0.000 0.868 52 V CB 0.666 32.255 31.823 -0.390 0.000 0.982 52 V HN 0.907 nan 8.190 nan 0.000 0.443 53 H N 4.496 123.411 119.070 -0.259 0.000 3.026 53 H HA 0.133 4.689 4.556 0.000 0.000 0.289 53 H C 0.765 176.012 175.328 -0.136 0.000 1.022 53 H CA -0.088 55.825 56.048 -0.224 0.000 1.477 53 H CB 0.550 30.226 29.762 -0.144 0.000 1.510 53 H HN 0.739 nan 8.280 nan 0.000 0.535 54 Y N 2.306 122.458 120.300 -0.247 0.000 2.639 54 Y HA 0.119 4.669 4.550 -0.000 0.000 0.297 54 Y C 1.830 177.701 175.900 -0.049 0.000 1.151 54 Y CA 0.372 58.379 58.100 -0.155 0.000 1.335 54 Y CB -0.816 37.520 38.460 -0.208 0.000 0.994 54 Y HN 0.550 nan 8.280 nan 0.000 0.548 55 G N 0.653 109.551 108.800 0.164 0.000 2.426 55 G HA2 -0.124 3.836 3.960 0.000 0.000 0.214 55 G HA3 -0.124 3.836 3.960 0.000 0.000 0.214 55 G C 1.450 176.571 174.900 0.367 0.000 1.156 55 G CA 0.513 45.790 45.100 0.295 0.000 0.802 55 G HN 0.489 nan 8.290 nan 0.000 0.534 56 E N 0.247 120.656 120.200 0.349 0.000 2.047 56 E HA -0.080 4.270 4.350 0.000 0.000 0.191 56 E C 2.667 179.428 176.600 0.267 0.000 0.987 56 E CA 0.912 57.481 56.400 0.281 0.000 0.799 56 E CB -0.178 29.674 29.700 0.253 0.000 0.752 56 E HN 0.250 nan 8.360 nan 0.000 0.449 57 V N 1.325 121.374 119.914 0.225 0.000 2.469 57 V HA -0.250 3.870 4.120 0.000 0.000 0.251 57 V C 1.972 178.191 176.094 0.208 0.000 1.064 57 V CA 1.657 64.077 62.300 0.200 0.000 1.066 57 V CB -0.516 31.379 31.823 0.121 0.000 0.667 57 V HN 0.223 nan 8.190 nan 0.000 0.461 58 F N 1.423 121.456 119.950 0.138 0.000 2.051 58 F HA -0.170 4.357 4.527 0.000 0.000 0.296 58 F C 2.516 178.397 175.800 0.134 0.000 1.122 58 F CA 2.017 60.106 58.000 0.148 0.000 1.201 58 F CB -0.236 38.853 39.000 0.149 0.000 0.978 58 F HN 0.120 nan 8.300 nan 0.000 0.472 59 E N 0.523 120.867 120.200 0.239 0.000 2.085 59 E HA -0.207 4.143 4.350 0.000 0.000 0.194 59 E C 2.115 178.694 176.600 -0.035 0.000 0.994 59 E CA 1.415 57.877 56.400 0.103 0.000 0.801 59 E CB -0.634 29.183 29.700 0.194 0.000 0.743 59 E HN 0.522 nan 8.360 nan 0.000 0.453 60 E N 0.573 120.784 120.200 0.018 0.000 2.085 60 E HA -0.113 4.237 4.350 0.000 0.000 0.194 60 E C 2.367 178.898 176.600 -0.115 0.000 0.994 60 E CA 0.574 56.963 56.400 -0.019 0.000 0.801 60 E CB -0.388 29.346 29.700 0.055 0.000 0.743 60 E HN 0.104 nan 8.360 nan 0.000 0.453 61 V N 1.561 121.385 119.914 -0.149 0.000 2.343 61 V HA -0.247 3.873 4.120 0.000 0.000 0.247 61 V C 2.532 178.333 176.094 -0.488 0.000 1.051 61 V CA 1.864 64.020 62.300 -0.241 0.000 1.036 61 V CB -0.413 31.311 31.823 -0.164 0.000 0.654 61 V HN 0.230 nan 8.190 nan 0.000 0.451 62 K N -0.146 119.921 120.400 -0.555 0.000 2.057 62 K HA -0.171 4.149 4.320 0.000 0.000 0.207 62 K C 2.405 178.773 176.600 -0.386 0.000 1.049 62 K CA 1.737 57.640 56.287 -0.640 0.000 0.931 62 K CB -0.197 32.064 32.500 -0.399 0.000 0.714 62 K HN 0.435 nan 8.250 nan 0.000 0.440 63 S N 1.161 116.725 115.700 -0.227 0.000 2.353 63 S HA -0.157 4.313 4.470 0.000 0.000 0.222 63 S C 1.884 176.389 174.600 -0.158 0.000 1.035 63 S CA 1.692 59.807 58.200 -0.142 0.000 1.025 63 S CB -0.297 62.847 63.200 -0.093 0.000 0.902 63 S HN 0.301 nan 8.310 nan 0.000 0.440 64 I N 0.954 121.405 120.570 -0.198 0.000 2.315 64 I HA -0.165 4.005 4.170 0.000 0.000 0.248 64 I C 2.267 178.266 176.117 -0.197 0.000 1.117 64 I CA 0.858 62.040 61.300 -0.198 0.000 1.404 64 I CB -0.376 37.494 38.000 -0.217 0.000 1.071 64 I HN 0.271 nan 8.210 nan 0.000 0.419 65 M N 0.365 119.784 119.600 -0.301 0.000 2.175 65 M HA -0.130 4.350 4.480 0.000 0.000 0.264 65 M C 1.727 178.037 176.300 0.016 0.000 1.063 65 M CA 1.717 56.871 55.300 -0.244 0.000 1.119 65 M CB -0.951 31.196 32.600 -0.755 0.000 1.377 65 M HN 0.269 nan 8.290 nan 0.000 0.415 66 E N -0.723 119.439 120.200 -0.063 0.000 2.476 66 E HA 0.244 4.594 4.350 0.000 0.000 0.196 66 E C 1.267 177.915 176.600 0.079 0.000 1.029 66 E CA -0.165 56.272 56.400 0.062 0.000 0.896 66 E CB 0.258 29.994 29.700 0.059 0.000 1.012 66 E HN 0.404 nan 8.360 nan 0.000 0.475 67 G N 2.567 111.400 108.800 0.055 0.000 2.441 67 G HA2 -0.083 3.877 3.960 0.000 0.000 0.258 67 G HA3 -0.083 3.877 3.960 0.000 0.000 0.258 67 G C 0.146 175.117 174.900 0.118 0.000 1.487 67 G CA -0.481 44.645 45.100 0.044 0.000 1.058 67 G HN 0.174 nan 8.290 nan 0.000 0.552 68 K N -0.773 119.675 120.400 0.080 0.000 2.336 68 K HA 0.487 4.807 4.320 0.000 0.000 0.262 68 K C 0.184 176.921 176.600 0.228 0.000 0.992 68 K CA 0.019 56.369 56.287 0.105 0.000 0.927 68 K CB 0.574 33.108 32.500 0.057 0.000 0.956 68 K HN 0.457 nan 8.250 nan 0.000 0.495 69 A N 2.079 125.050 122.820 0.253 0.000 2.407 69 A HA 0.385 4.705 4.320 0.000 0.000 0.248 69 A C 0.215 177.944 177.584 0.243 0.000 1.082 69 A CA -0.279 52.032 52.037 0.456 0.000 0.785 69 A CB 0.204 19.387 19.000 0.304 0.000 1.020 69 A HN 0.786 nan 8.150 nan 0.000 0.489 70 V N -0.002 120.014 119.914 0.171 0.000 3.182 70 V HA 0.597 4.717 4.120 0.000 0.000 0.311 70 V C 0.422 176.546 176.094 0.048 0.000 1.221 70 V CA -0.671 61.648 62.300 0.031 0.000 1.060 70 V CB 1.634 33.451 31.823 -0.011 0.000 1.164 70 V HN 0.811 nan 8.190 nan 0.000 0.466 71 N N -0.176 118.503 118.700 -0.035 0.000 2.513 71 N HA 0.329 5.069 4.740 0.000 0.000 0.196 71 N C 0.450 175.972 175.510 0.019 0.000 1.041 71 N CA 0.651 53.699 53.050 -0.003 0.000 0.916 71 N CB -0.132 38.319 38.487 -0.059 0.000 1.172 71 N HN 0.625 nan 8.380 nan 0.000 0.444 72 L N 0.801 122.015 121.223 -0.016 0.000 2.416 72 L HA 0.397 4.737 4.340 0.000 0.000 0.263 72 L C 1.532 178.405 176.870 0.005 0.000 1.065 72 L CA -0.573 54.274 54.840 0.011 0.000 0.798 72 L CB 1.116 43.174 42.059 -0.002 0.000 1.267 72 L HN -0.091 nan 8.230 nan 0.000 0.467 73 L N -0.343 120.886 121.223 0.011 0.000 2.375 73 L HA -0.017 4.323 4.340 0.000 0.000 0.215 73 L C 1.973 178.829 176.870 -0.023 0.000 1.108 73 L CA 0.471 55.298 54.840 -0.022 0.000 0.830 73 L CB -0.225 41.849 42.059 0.026 0.000 0.959 73 L HN 0.696 nan 8.230 nan 0.000 0.457 74 E N -0.506 119.697 120.200 0.006 0.000 2.110 74 E HA -0.226 4.124 4.350 0.000 0.000 0.193 74 E C 1.948 178.567 176.600 0.031 0.000 0.988 74 E CA 1.004 57.412 56.400 0.013 0.000 0.804 74 E CB -0.181 29.530 29.700 0.020 0.000 0.745 74 E HN 0.364 nan 8.360 nan 0.000 0.458 75 H N 0.255 119.267 119.070 -0.097 0.000 2.256 75 H HA -0.021 4.535 4.556 0.000 0.000 0.299 75 H C 1.848 177.081 175.328 -0.157 0.000 1.071 75 H CA 1.674 57.649 56.048 -0.122 0.000 1.280 75 H CB -0.466 29.210 29.762 -0.142 0.000 1.370 75 H HN 0.073 nan 8.280 nan 0.000 0.490 76 L N -0.431 120.682 121.223 -0.184 0.000 2.081 76 L HA -0.242 4.098 4.340 0.000 0.000 0.212 76 L C 2.745 179.496 176.870 -0.197 0.000 1.080 76 L CA 1.377 56.046 54.840 -0.286 0.000 0.754 76 L CB -0.639 41.211 42.059 -0.349 0.000 0.893 76 L HN 0.375 nan 8.230 nan 0.000 0.433 77 A N -0.598 122.148 122.820 -0.123 0.000 1.930 77 A HA -0.158 4.162 4.320 0.000 0.000 0.215 77 A C 2.216 179.755 177.584 -0.074 0.000 1.176 77 A CA 1.251 53.242 52.037 -0.077 0.000 0.632 77 A CB -0.313 18.665 19.000 -0.037 0.000 0.819 77 A HN 0.321 nan 8.150 nan 0.000 0.445 78 E N 0.278 120.430 120.200 -0.079 0.000 2.204 78 E HA -0.083 4.267 4.350 0.000 0.000 0.194 78 E C 2.037 178.572 176.600 -0.108 0.000 0.989 78 E CA 1.084 57.442 56.400 -0.069 0.000 0.824 78 E CB -0.194 29.481 29.700 -0.041 0.000 0.756 78 E HN 0.583 nan 8.360 nan 0.000 0.477 79 R N -0.653 119.741 120.500 -0.177 0.000 2.161 79 R HA 0.163 4.504 4.340 0.000 0.000 0.213 79 R C 2.216 178.431 176.300 -0.141 0.000 1.055 79 R CA 0.949 56.931 56.100 -0.198 0.000 0.996 79 R CB -0.019 30.093 30.300 -0.313 0.000 0.901 79 R HN 0.251 nan 8.270 nan 0.000 0.456 80 I N 0.187 120.684 120.570 -0.122 0.000 2.333 80 I HA -0.136 4.034 4.170 0.000 0.000 0.246 80 I C 2.493 178.585 176.117 -0.042 0.000 1.106 80 I CA 0.880 62.130 61.300 -0.083 0.000 1.411 80 I CB -0.343 37.614 38.000 -0.072 0.000 1.082 80 I HN 0.131 nan 8.210 nan 0.000 0.420 81 A N 0.951 123.749 122.820 -0.037 0.000 1.908 81 A HA -0.250 4.070 4.320 0.000 0.000 0.218 81 A C 1.960 179.535 177.584 -0.015 0.000 1.181 81 A CA 2.310 54.339 52.037 -0.013 0.000 0.627 81 A CB -0.763 18.229 19.000 -0.013 0.000 0.818 81 A HN 0.407 nan 8.150 nan 0.000 0.445 82 N N -1.731 116.946 118.700 -0.038 0.000 2.467 82 N HA -0.000 4.740 4.740 0.000 0.000 0.184 82 N C 1.576 177.055 175.510 -0.052 0.000 1.106 82 N CA 0.594 53.619 53.050 -0.041 0.000 0.892 82 N CB 0.011 38.468 38.487 -0.050 0.000 0.969 82 N HN 0.437 nan 8.380 nan 0.000 0.454 83 R N 0.113 120.582 120.500 -0.053 0.000 2.189 83 R HA 0.235 4.575 4.340 0.000 0.000 0.203 83 R C 1.271 177.546 176.300 -0.042 0.000 1.012 83 R CA 0.842 56.905 56.100 -0.062 0.000 1.015 83 R CB -0.132 30.129 30.300 -0.065 0.000 0.938 83 R HN 0.065 nan 8.270 nan 0.000 0.472 84 I N 0.358 120.938 120.570 0.016 0.000 2.494 84 I HA -0.001 4.169 4.170 0.000 0.000 0.250 84 I C 1.099 177.279 176.117 0.104 0.000 1.112 84 I CA 1.163 62.532 61.300 0.115 0.000 1.438 84 I CB -1.069 37.008 38.000 0.129 0.000 1.111 84 I HN 0.248 nan 8.210 nan 0.000 0.431 85 N N 0.358 119.084 118.700 0.044 0.000 2.494 85 N HA -0.097 4.644 4.740 0.000 0.000 0.182 85 N C 1.575 177.078 175.510 -0.010 0.000 1.076 85 N CA 0.794 53.865 53.050 0.035 0.000 0.908 85 N CB 0.188 38.689 38.487 0.024 0.000 0.967 85 N HN 0.232 nan 8.380 nan 0.000 0.449 86 S N -0.731 114.936 115.700 -0.055 0.000 2.540 86 S HA 0.180 4.651 4.470 0.000 0.000 0.218 86 S C 1.306 175.807 174.600 -0.164 0.000 0.977 86 S CA -0.159 57.990 58.200 -0.084 0.000 0.918 86 S CB 0.468 63.624 63.200 -0.074 0.000 0.806 86 S HN 0.094 nan 8.310 nan 0.000 0.496 87 Q N -0.065 119.566 119.800 -0.282 0.000 2.353 87 Q HA 0.302 4.642 4.340 0.000 0.000 0.240 87 Q C -1.040 174.454 176.000 -0.844 0.000 0.868 87 Q CA 0.530 55.964 55.803 -0.616 0.000 0.944 87 Q CB 0.772 28.992 28.738 -0.863 0.000 1.104 87 Q HN 0.704 nan 8.270 nan 0.000 0.531 88 Y N 0.756 121.059 120.300 0.006 0.000 2.331 88 Y HA 0.246 4.796 4.550 0.000 0.000 0.326 88 Y C 0.725 176.630 175.900 0.008 0.000 1.020 88 Y CA -1.171 56.934 58.100 0.009 0.000 1.136 88 Y CB 0.666 39.136 38.460 0.017 0.000 1.157 88 Y HN -0.028 nan 8.280 nan 0.000 0.444 89 N N 2.966 121.739 118.700 0.122 0.000 2.461 89 N HA -0.041 4.699 4.740 0.000 0.000 0.188 89 N C 0.546 176.104 175.510 0.080 0.000 1.134 89 N CA 0.251 53.345 53.050 0.073 0.000 0.878 89 N CB 0.292 38.804 38.487 0.041 0.000 0.972 89 N HN 0.775 nan 8.380 nan 0.000 0.456 90 R N -0.429 120.140 120.500 0.115 0.000 2.210 90 R HA 0.176 4.516 4.340 0.000 0.000 0.203 90 R C 0.336 176.676 176.300 0.067 0.000 1.010 90 R CA 0.240 56.386 56.100 0.077 0.000 1.008 90 R CB 0.279 30.619 30.300 0.068 0.000 0.923 90 R HN -0.004 nan 8.270 nan 0.000 0.469 91 V N 2.332 122.305 119.914 0.098 0.000 2.339 91 V HA 0.120 4.240 4.120 0.000 0.000 0.261 91 V C 1.213 177.346 176.094 0.064 0.000 1.058 91 V CA -0.131 62.217 62.300 0.080 0.000 0.897 91 V CB 0.855 32.747 31.823 0.115 0.000 1.052 91 V HN 0.209 nan 8.190 nan 0.000 0.480 92 M N 1.880 121.508 119.600 0.047 0.000 2.059 92 M HA -0.044 4.436 4.480 0.000 0.000 0.259 92 M C 1.053 177.375 176.300 0.036 0.000 1.072 92 M CA 1.806 57.128 55.300 0.037 0.000 1.117 92 M CB 0.118 32.737 32.600 0.031 0.000 1.320 92 M HN 0.783 nan 8.290 nan 0.000 0.408 93 E N -0.217 120.006 120.200 0.038 0.000 2.266 93 E HA 0.295 4.645 4.350 0.000 0.000 0.268 93 E C -1.418 175.209 176.600 0.044 0.000 0.879 93 E CA -0.465 55.956 56.400 0.036 0.000 0.762 93 E CB 2.116 31.835 29.700 0.031 0.000 1.199 93 E HN -0.094 nan 8.360 nan 0.000 0.422 94 T N 3.940 118.519 114.554 0.041 0.000 3.008 94 T HA 0.229 4.579 4.350 0.000 0.000 0.328 94 T C -0.948 173.774 174.700 0.036 0.000 1.020 94 T CA -0.809 61.319 62.100 0.046 0.000 1.043 94 T CB 0.596 69.495 68.868 0.052 0.000 1.010 94 T HN 0.472 nan 8.240 nan 0.000 0.466 95 K N 2.140 122.564 120.400 0.040 0.000 2.156 95 K HA 0.759 5.079 4.320 0.000 0.000 0.271 95 K C -1.032 175.591 176.600 0.038 0.000 0.995 95 K CA -0.724 55.583 56.287 0.034 0.000 0.890 95 K CB 1.380 33.900 32.500 0.034 0.000 1.073 95 K HN 0.211 nan 8.250 nan 0.000 0.454 96 V N 3.356 123.287 119.914 0.028 0.000 2.487 96 V HA 0.421 4.541 4.120 0.000 0.000 0.298 96 V C -0.461 175.651 176.094 0.030 0.000 1.028 96 V CA -0.889 61.429 62.300 0.031 0.000 0.860 96 V CB 1.371 33.202 31.823 0.014 0.000 0.991 96 V HN 0.868 nan 8.190 nan 0.000 0.427 97 R N 4.997 125.523 120.500 0.043 0.000 2.445 97 R HA 0.767 5.107 4.340 0.000 0.000 0.308 97 R C -1.590 174.747 176.300 0.062 0.000 0.961 97 R CA -0.575 55.552 56.100 0.044 0.000 0.862 97 R CB 1.321 31.646 30.300 0.042 0.000 1.144 97 R HN 0.754 nan 8.270 nan 0.000 0.447 98 I N 3.646 124.254 120.570 0.064 0.000 2.478 98 I HA 0.241 4.411 4.170 0.000 0.000 0.287 98 I C -0.550 175.639 176.117 0.120 0.000 1.042 98 I CA -0.706 60.657 61.300 0.104 0.000 1.067 98 I CB 2.466 40.512 38.000 0.077 0.000 1.233 98 I HN 0.587 nan 8.210 nan 0.000 0.431 99 T N 5.260 119.896 114.554 0.135 0.000 2.925 99 T HA 0.390 4.740 4.350 0.000 0.000 0.285 99 T C -0.322 174.451 174.700 0.122 0.000 1.021 99 T CA -0.758 61.400 62.100 0.097 0.000 1.042 99 T CB 2.006 70.907 68.868 0.055 0.000 1.037 99 T HN 0.439 nan 8.240 nan 0.000 0.481 100 K N 2.031 122.457 120.400 0.042 0.000 2.664 100 K HA 0.212 4.532 4.320 0.000 0.000 0.234 100 K C -0.105 176.457 176.600 -0.064 0.000 0.980 100 K CA -0.225 56.026 56.287 -0.059 0.000 0.996 100 K CB 0.708 33.167 32.500 -0.068 0.000 1.190 100 K HN 0.607 nan 8.250 nan 0.000 0.479 101 E N 1.704 121.880 120.200 -0.040 0.000 2.403 101 E HA 0.010 4.360 4.350 0.000 0.000 0.187 101 E C -0.059 176.574 176.600 0.055 0.000 1.073 101 E CA 0.066 56.494 56.400 0.046 0.000 0.888 101 E CB 0.172 29.894 29.700 0.037 0.000 1.035 101 E HN 0.479 nan 8.360 nan 0.000 0.471 102 N N 0.621 119.298 118.700 -0.039 0.000 2.305 102 N HA 0.126 4.866 4.740 0.000 0.000 0.248 102 N C -2.586 172.878 175.510 -0.076 0.000 1.290 102 N CA -0.868 52.139 53.050 -0.071 0.000 0.873 102 N CB 0.141 38.520 38.487 -0.179 0.000 1.261 102 N HN 0.085 nan 8.380 nan 0.000 0.504 103 P HA 0.162 nan 4.420 nan 0.000 0.273 103 P C -2.297 175.014 177.300 0.017 0.000 1.250 103 P CA -0.578 62.499 63.100 -0.039 0.000 0.793 103 P CB 0.339 31.996 31.700 -0.071 0.000 1.011 104 P HA 0.311 nan 4.420 nan 0.000 0.220 104 P C -0.296 177.028 177.300 0.040 0.000 1.793 104 P CA 0.148 63.257 63.100 0.014 0.000 0.917 104 P CB -0.531 31.170 31.700 0.002 0.000 1.755 105 I N 1.962 122.592 120.570 0.100 0.000 2.388 105 I HA 0.240 4.410 4.170 0.000 0.000 0.281 105 I C -2.075 174.165 176.117 0.205 0.000 1.046 105 I CA -2.653 58.734 61.300 0.145 0.000 1.187 105 I CB 1.313 39.369 38.000 0.094 0.000 1.351 105 I HN -0.235 nan 8.210 nan 0.000 0.472 106 P HA 0.048 nan 4.420 nan 0.000 0.243 106 P C 0.306 177.629 177.300 0.037 0.000 1.134 106 P CA 0.498 63.616 63.100 0.030 0.000 1.109 106 P CB 0.120 31.839 31.700 0.032 0.000 1.140 107 G N 2.015 110.739 108.800 -0.126 0.000 2.323 107 G HA2 0.275 4.235 3.960 0.000 0.000 0.291 107 G HA3 0.275 4.235 3.960 0.000 0.000 0.291 107 G C -2.064 172.401 174.900 -0.724 0.000 1.278 107 G CA -0.701 44.316 45.100 -0.140 0.000 0.860 107 G HN 0.353 nan 8.290 nan 0.000 0.504 108 H N -0.270 118.569 119.070 -0.386 0.000 2.727 108 H HA 0.716 5.272 4.556 0.000 0.000 0.330 108 H C -0.973 174.175 175.328 -0.299 0.000 0.986 108 H CA -0.647 55.128 56.048 -0.456 0.000 1.251 108 H CB 1.283 30.922 29.762 -0.205 0.000 1.493 108 H HN 0.756 nan 8.280 nan 0.000 0.515 109 Y N -1.407 118.928 120.300 0.057 0.000 2.624 109 Y HA 0.321 4.871 4.550 0.000 0.000 0.334 109 Y C -0.373 175.532 175.900 0.009 0.000 1.155 109 Y CA -1.545 56.573 58.100 0.031 0.000 1.046 109 Y CB 0.660 39.129 38.460 0.014 0.000 1.316 109 Y HN 0.308 nan 8.280 nan 0.000 0.457 110 D N 1.260 121.809 120.400 0.248 0.000 2.323 110 D HA 0.399 5.039 4.640 0.000 0.000 0.239 110 D C 0.542 176.938 176.300 0.160 0.000 1.129 110 D CA 1.545 55.638 54.000 0.154 0.000 0.865 110 D CB 0.059 40.908 40.800 0.082 0.000 0.913 110 D HN 1.080 nan 8.370 nan 0.000 0.517 111 G N -0.202 108.752 108.800 0.256 0.000 2.576 111 G HA2 0.029 3.990 3.960 0.000 0.000 0.686 111 G HA3 0.029 3.990 3.960 0.000 0.000 0.686 111 G C -0.481 174.353 174.900 -0.109 0.000 1.242 111 G CA -0.509 44.626 45.100 0.058 0.000 0.819 111 G HN 0.254 nan 8.290 nan 0.000 0.655 112 V N -0.135 119.664 119.914 -0.191 0.000 3.019 112 V HA 1.105 5.226 4.120 0.000 0.000 0.317 112 V C 0.829 176.886 176.094 -0.061 0.000 1.094 112 V CA 0.446 62.643 62.300 -0.172 0.000 1.000 112 V CB 1.458 33.126 31.823 -0.258 0.000 1.060 112 V HN 2.855 nan 8.190 nan 0.000 0.443 113 G N 1.436 110.216 108.800 -0.033 0.000 2.325 113 G HA2 0.595 4.555 3.960 0.000 0.000 0.295 113 G HA3 0.595 4.555 3.960 0.000 0.000 0.295 113 G C -1.519 173.387 174.900 0.011 0.000 1.274 113 G CA -0.077 45.032 45.100 0.015 0.000 0.857 113 G HN 1.854 nan 8.290 nan 0.000 0.499 114 I N -3.645 116.939 120.570 0.024 0.000 3.343 114 I HA 0.968 5.138 4.170 0.000 0.000 0.315 114 I C -0.954 175.174 176.117 0.019 0.000 1.153 114 I CA -1.126 60.183 61.300 0.016 0.000 0.952 114 I CB 2.642 40.650 38.000 0.014 0.000 1.287 114 I HN 0.613 nan 8.210 nan 0.000 0.472 115 E N 2.455 122.663 120.200 0.014 0.000 2.539 115 E HA 0.346 4.696 4.350 0.000 0.000 0.332 115 E C -1.730 174.878 176.600 0.013 0.000 0.910 115 E CA -0.363 56.047 56.400 0.016 0.000 0.785 115 E CB 1.581 31.291 29.700 0.017 0.000 1.406 115 E HN 0.796 nan 8.360 nan 0.000 0.391 116 I N 0.074 120.651 120.570 0.011 0.000 2.797 116 I HA 0.728 4.898 4.170 0.000 0.000 0.310 116 I C -0.730 175.395 176.117 0.013 0.000 0.990 116 I CA -0.780 60.525 61.300 0.009 0.000 1.228 116 I CB 1.760 39.762 38.000 0.003 0.000 1.406 116 I HN 0.092 nan 8.210 nan 0.000 0.534 117 V N 3.901 123.822 119.914 0.012 0.000 2.567 117 V HA 0.558 4.678 4.120 0.000 0.000 0.298 117 V C -0.594 175.508 176.094 0.013 0.000 1.047 117 V CA -0.573 61.736 62.300 0.015 0.000 0.880 117 V CB 1.449 33.281 31.823 0.016 0.000 1.009 117 V HN 0.708 nan 8.190 nan 0.000 0.429 118 R N 3.128 123.636 120.500 0.015 0.000 2.561 118 R HA 0.590 4.930 4.340 0.000 0.000 0.297 118 R C -0.170 176.140 176.300 0.017 0.000 0.969 118 R CA -0.613 55.495 56.100 0.012 0.000 0.879 118 R CB 2.554 32.858 30.300 0.007 0.000 1.178 118 R HN 0.974 nan 8.270 nan 0.000 0.445 119 E N 1.291 121.500 120.200 0.015 0.000 2.446 119 E HA 0.422 4.772 4.350 0.000 0.000 0.251 119 E C -0.489 176.121 176.600 0.016 0.000 1.087 119 E CA -0.946 55.465 56.400 0.018 0.000 0.937 119 E CB 0.904 30.614 29.700 0.016 0.000 1.254 119 E HN 0.162 nan 8.360 nan 0.000 0.479 120 N N -0.336 118.375 118.700 0.018 0.000 2.319 120 N HA 0.395 5.135 4.740 0.000 0.000 0.305 120 N C -1.285 174.232 175.510 0.011 0.000 1.103 120 N CA -0.562 52.497 53.050 0.015 0.000 0.815 120 N CB 1.714 40.214 38.487 0.022 0.000 1.288 120 N HN 0.364 nan 8.380 nan 0.000 0.493 121 K N 0.000 120.404 120.400 0.006 0.000 2.780 121 K HA 0.000 4.320 4.320 0.000 0.000 0.191 121 K CA 0.000 56.290 56.287 0.005 0.000 0.838 121 K CB 0.000 32.502 32.500 0.003 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543