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 3i9e_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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 K N 1.026 121.438 120.400 0.021 0.000 2.201 2 K HA 0.766 5.086 4.320 0.000 0.000 0.278 2 K C 0.086 176.692 176.600 0.009 0.000 1.027 2 K CA -0.703 55.594 56.287 0.017 0.000 0.909 2 K CB 1.710 34.218 32.500 0.014 0.000 1.062 2 K HN 0.222 nan 8.250 nan 0.000 0.465 3 V N 0.140 120.057 119.914 0.006 0.000 2.864 3 V HA 0.558 4.678 4.120 0.000 0.000 0.314 3 V C -0.245 175.842 176.094 -0.011 0.000 1.073 3 V CA -1.267 61.029 62.300 -0.007 0.000 0.956 3 V CB 1.366 33.178 31.823 -0.019 0.000 1.023 3 V HN 0.737 nan 8.190 nan 0.000 0.435 4 I N 3.120 123.680 120.570 -0.016 0.000 2.365 4 I HA 0.366 4.536 4.170 0.000 0.000 0.291 4 I C -0.554 175.546 176.117 -0.028 0.000 1.004 4 I CA -0.416 60.873 61.300 -0.017 0.000 1.311 4 I CB 1.479 39.469 38.000 -0.016 0.000 1.401 4 I HN 0.484 nan 8.210 nan 0.000 0.491 5 L N 6.657 127.863 121.223 -0.027 0.000 2.375 5 L HA 0.179 4.519 4.340 0.000 0.000 0.271 5 L C 0.516 177.363 176.870 -0.038 0.000 1.107 5 L CA -0.080 54.737 54.840 -0.038 0.000 0.806 5 L CB 0.513 42.554 42.059 -0.031 0.000 1.146 5 L HN 0.470 nan 8.230 nan 0.000 0.447 6 L N 1.603 122.796 121.223 -0.050 0.000 2.667 6 L HA 0.326 4.666 4.340 0.000 0.000 0.232 6 L C 0.184 177.029 176.870 -0.042 0.000 1.138 6 L CA 0.384 55.197 54.840 -0.045 0.000 0.921 6 L CB -0.911 41.116 42.059 -0.054 0.000 1.180 6 L HN 0.846 nan 8.230 nan 0.000 0.487 7 E N -3.601 116.575 120.200 -0.039 0.000 2.383 7 E HA 0.238 4.588 4.350 0.000 0.000 0.274 7 E C -3.004 173.581 176.600 -0.026 0.000 1.205 7 E CA -1.362 55.019 56.400 -0.032 0.000 0.912 7 E CB 0.129 29.808 29.700 -0.036 0.000 1.345 7 E HN -0.309 nan 8.360 nan 0.000 0.413 8 P HA 0.255 nan 4.420 nan 0.000 0.288 8 P C 0.318 177.617 177.300 -0.001 0.000 1.291 8 P CA -0.128 62.969 63.100 -0.005 0.000 0.766 8 P CB 0.278 31.977 31.700 -0.001 0.000 1.242 9 L N -4.960 116.272 121.223 0.015 0.000 5.674 9 L HA 0.189 4.529 4.340 0.000 0.000 0.586 9 L C -1.232 175.667 176.870 0.048 0.000 0.599 9 L CA -0.598 54.262 54.840 0.033 0.000 2.453 9 L CB -1.402 40.680 42.059 0.039 0.000 1.794 9 L HN 0.444 nan 8.230 nan 0.000 0.546 10 E N 0.500 120.721 120.200 0.036 0.000 7.804 10 E HA -0.223 4.127 4.350 0.000 0.000 0.466 10 E C 0.028 176.657 176.600 0.048 0.000 0.570 10 E CA 1.449 57.871 56.400 0.036 0.000 0.997 10 E CB -1.370 28.350 29.700 0.033 0.000 0.977 10 E HN 1.069 nan 8.360 nan 0.000 0.297 11 N N 1.699 120.423 118.700 0.041 0.000 2.408 11 N HA -0.050 4.690 4.740 0.000 0.000 0.293 11 N C -1.458 174.088 175.510 0.060 0.000 1.433 11 N CA 1.227 54.305 53.050 0.047 0.000 0.637 11 N CB -0.438 38.081 38.487 0.053 0.000 0.941 11 N HN 1.686 nan 8.380 nan 0.000 0.499 12 L N 0.493 121.744 121.223 0.048 0.000 1.545 12 L HA 0.033 4.372 4.340 0.000 0.000 0.629 12 L C 1.639 178.528 176.870 0.031 0.000 1.008 12 L CA 0.964 55.833 54.840 0.047 0.000 1.322 12 L CB -1.838 40.263 42.059 0.070 0.000 2.157 12 L HN 0.927 nan 8.230 nan 0.000 1.048 13 G N 2.173 110.986 108.800 0.022 0.000 3.294 13 G HA2 0.105 4.065 3.960 0.000 0.000 0.766 13 G HA3 0.105 4.065 3.960 0.000 0.000 0.766 13 G C 0.251 175.156 174.900 0.008 0.000 0.908 13 G CA 1.277 46.386 45.100 0.013 0.000 0.931 13 G HN 1.165 nan 8.290 nan 0.000 1.165 14 D N -3.994 116.407 120.400 0.002 0.000 2.692 14 D HA 0.242 4.882 4.640 0.000 0.000 0.303 14 D C 0.865 177.160 176.300 -0.009 0.000 1.278 14 D CA 0.295 54.292 54.000 -0.004 0.000 0.852 14 D CB 0.812 41.610 40.800 -0.004 0.000 1.375 14 D HN 1.661 nan 8.370 nan 0.000 0.453 15 V N -2.600 117.306 119.914 -0.014 0.000 2.387 15 V HA -0.058 4.062 4.120 0.000 0.000 0.098 15 V C 0.922 177.006 176.094 -0.016 0.000 0.480 15 V CA 2.575 64.865 62.300 -0.017 0.000 1.325 15 V CB -2.006 29.808 31.823 -0.016 0.000 1.555 15 V HN 1.958 nan 8.190 nan 0.000 0.893 16 G N -1.161 107.630 108.800 -0.014 0.000 2.363 16 G HA2 -0.126 3.834 3.960 0.000 0.000 0.213 16 G HA3 -0.126 3.834 3.960 0.000 0.000 0.213 16 G C 0.258 175.152 174.900 -0.009 0.000 1.028 16 G CA 0.630 45.722 45.100 -0.013 0.000 0.822 16 G HN 0.924 nan 8.290 nan 0.000 0.536 17 Q N 0.474 120.270 119.800 -0.006 0.000 2.230 17 Q HA 0.292 4.632 4.340 0.000 0.000 0.202 17 Q C 0.991 176.991 176.000 -0.000 0.000 0.963 17 Q CA 1.233 57.035 55.803 -0.002 0.000 0.866 17 Q CB 0.023 28.762 28.738 0.001 0.000 0.931 17 Q HN 0.950 nan 8.270 nan 0.000 0.452 18 V N 0.331 120.244 119.914 -0.002 0.000 3.814 18 V HA -0.218 3.902 4.120 0.000 0.000 0.480 18 V C -0.669 175.430 176.094 0.007 0.000 0.682 18 V CA 0.923 63.223 62.300 0.001 0.000 1.959 18 V CB -1.415 30.408 31.823 -0.000 0.000 2.372 18 V HN 0.263 nan 8.190 nan 0.000 0.501 19 V N 4.766 124.687 119.914 0.011 0.000 3.147 19 V HA 0.964 5.084 4.120 0.000 0.000 0.306 19 V C -1.289 174.821 176.094 0.027 0.000 1.209 19 V CA 0.039 62.351 62.300 0.020 0.000 1.023 19 V CB 2.555 34.394 31.823 0.026 0.000 1.059 19 V HN 1.123 nan 8.190 nan 0.000 0.435 20 D N 3.246 123.667 120.400 0.035 0.000 2.350 20 D HA 0.735 5.375 4.640 0.000 0.000 0.238 20 D C -0.513 175.828 176.300 0.067 0.000 0.989 20 D CA -0.530 53.497 54.000 0.045 0.000 0.921 20 D CB 2.042 42.863 40.800 0.034 0.000 1.297 20 D HN 0.643 nan 8.370 nan 0.000 0.490 21 V N -0.869 119.100 119.914 0.092 0.000 3.112 21 V HA 0.387 4.507 4.120 0.000 0.000 0.310 21 V C -1.044 175.117 176.094 0.111 0.000 1.364 21 V CA -1.111 61.264 62.300 0.124 0.000 1.058 21 V CB 1.978 33.949 31.823 0.248 0.000 1.079 21 V HN 0.574 nan 8.190 nan 0.000 0.463 22 K N 3.006 123.466 120.400 0.100 0.000 2.485 22 K HA 0.154 4.474 4.320 0.000 0.000 0.277 22 K C -1.704 174.961 176.600 0.109 0.000 0.990 22 K CA -0.430 55.901 56.287 0.073 0.000 0.994 22 K CB 0.550 33.067 32.500 0.028 0.000 0.906 22 K HN 0.551 nan 8.250 nan 0.000 0.488 23 P HA -0.222 nan 4.420 nan 0.000 0.216 23 P C 1.340 178.696 177.300 0.094 0.000 1.153 23 P CA 1.659 64.803 63.100 0.073 0.000 0.858 23 P CB 0.028 31.755 31.700 0.046 0.000 0.789 24 G N -0.656 108.196 108.800 0.087 0.000 2.491 24 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 24 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 24 G C 1.707 176.711 174.900 0.174 0.000 1.180 24 G CA 0.845 46.002 45.100 0.095 0.000 0.774 24 G HN 0.277 nan 8.290 nan 0.000 0.562 25 Y N 1.611 121.928 120.300 0.029 0.000 2.114 25 Y HA -0.172 4.378 4.550 0.000 0.000 0.282 25 Y C 3.136 179.102 175.900 0.109 0.000 1.165 25 Y CA 1.133 59.269 58.100 0.059 0.000 1.148 25 Y CB -0.112 38.377 38.460 0.049 0.000 0.972 25 Y HN 0.325 nan 8.280 nan 0.000 0.504 26 A N 1.420 124.353 122.820 0.187 0.000 1.837 26 A HA -0.300 4.020 4.320 0.000 0.000 0.216 26 A C 1.997 179.609 177.584 0.047 0.000 1.210 26 A CA 2.449 54.518 52.037 0.053 0.000 0.632 26 A CB -0.989 18.043 19.000 0.053 0.000 0.843 26 A HN 0.634 nan 8.150 nan 0.000 0.448 27 R N -0.111 120.426 120.500 0.062 0.000 2.357 27 R HA 0.041 4.381 4.340 0.000 0.000 0.202 27 R C 0.658 176.996 176.300 0.063 0.000 1.047 27 R CA 1.488 57.617 56.100 0.048 0.000 1.034 27 R CB -0.568 29.756 30.300 0.040 0.000 0.875 27 R HN 0.686 nan 8.270 nan 0.000 0.473 28 N N -1.623 117.139 118.700 0.104 0.000 2.145 28 N HA 0.055 4.795 4.740 0.000 0.000 0.219 28 N C -0.143 175.486 175.510 0.197 0.000 1.266 28 N CA -0.116 53.007 53.050 0.122 0.000 0.902 28 N CB 0.457 39.013 38.487 0.116 0.000 1.078 28 N HN 0.091 nan 8.380 nan 0.000 0.513 29 Y N 0.455 120.757 120.300 0.003 0.000 3.274 29 Y HA 0.321 4.871 4.550 0.000 0.000 0.174 29 Y C 1.350 177.173 175.900 -0.127 0.000 0.880 29 Y CA -0.040 58.036 58.100 -0.040 0.000 1.793 29 Y CB -0.303 38.156 38.460 -0.003 0.000 1.409 29 Y HN -0.242 nan 8.280 nan 0.000 0.368 30 L N 0.341 121.445 121.223 -0.199 0.000 1.990 30 L HA -0.263 4.077 4.340 0.000 0.000 0.213 30 L C 2.137 178.887 176.870 -0.200 0.000 1.072 30 L CA 1.795 56.442 54.840 -0.322 0.000 0.755 30 L CB -0.880 41.002 42.059 -0.295 0.000 0.889 30 L HN 0.311 nan 8.230 nan 0.000 0.432 31 L N -0.855 120.302 121.223 -0.109 0.000 2.095 31 L HA -0.050 4.290 4.340 0.000 0.000 0.204 31 L C -0.103 176.724 176.870 -0.071 0.000 1.080 31 L CA 1.607 56.401 54.840 -0.076 0.000 0.759 31 L CB -1.714 40.322 42.059 -0.039 0.000 0.914 31 L HN 0.113 nan 8.230 nan 0.000 0.439 32 P HA -0.131 nan 4.420 nan 0.000 0.216 32 P C 1.073 178.330 177.300 -0.072 0.000 1.153 32 P CA 1.058 64.135 63.100 -0.039 0.000 0.848 32 P CB 0.065 31.764 31.700 -0.001 0.000 0.787 33 R N -0.504 119.915 120.500 -0.135 0.000 2.346 33 R HA 0.219 4.559 4.340 0.000 0.000 0.208 33 R C 1.231 177.436 176.300 -0.159 0.000 1.052 33 R CA 0.634 56.625 56.100 -0.183 0.000 1.116 33 R CB -1.569 28.508 30.300 -0.372 0.000 1.003 33 R HN 0.124 nan 8.270 nan 0.000 0.482 34 G N 0.893 109.623 108.800 -0.116 0.000 2.309 34 G HA2 -0.283 3.677 3.960 0.000 0.000 0.286 34 G HA3 -0.283 3.677 3.960 0.000 0.000 0.286 34 G C 0.055 174.889 174.900 -0.109 0.000 1.002 34 G CA 0.976 46.020 45.100 -0.094 0.000 0.786 34 G HN 0.384 nan 8.290 nan 0.000 0.511 35 L N -3.839 117.292 121.223 -0.152 0.000 3.030 35 L HA 0.916 5.256 4.340 0.000 0.000 0.252 35 L C 0.312 177.099 176.870 -0.139 0.000 1.316 35 L CA -0.633 54.118 54.840 -0.149 0.000 0.975 35 L CB -0.235 41.709 42.059 -0.191 0.000 1.357 35 L HN 1.484 nan 8.230 nan 0.000 0.534 36 A N -1.212 121.546 122.820 -0.104 0.000 2.570 36 A HA 0.651 4.971 4.320 0.000 0.000 0.305 36 A C -1.525 176.020 177.584 -0.065 0.000 0.895 36 A CA -0.243 51.744 52.037 -0.083 0.000 0.591 36 A CB 0.021 18.960 19.000 -0.101 0.000 1.377 36 A HN 0.314 nan 8.150 nan 0.000 0.440 37 V N 0.273 120.159 119.914 -0.047 0.000 3.087 37 V HA 0.572 4.692 4.120 0.000 0.000 0.306 37 V C -0.693 175.386 176.094 -0.025 0.000 1.187 37 V CA -0.814 61.465 62.300 -0.035 0.000 0.999 37 V CB 1.833 33.638 31.823 -0.029 0.000 1.049 37 V HN 1.175 nan 8.190 nan 0.000 0.431 38 L N 1.663 122.876 121.223 -0.017 0.000 2.483 38 L HA 0.481 4.821 4.340 0.000 0.000 0.276 38 L C 1.168 178.033 176.870 -0.007 0.000 1.213 38 L CA 0.381 55.216 54.840 -0.009 0.000 0.843 38 L CB -0.198 41.858 42.059 -0.004 0.000 1.107 38 L HN 0.808 nan 8.230 nan 0.000 0.487 39 A N 1.653 124.471 122.820 -0.003 0.000 3.029 39 A HA 0.270 4.590 4.320 0.000 0.000 0.251 39 A C 0.893 178.476 177.584 -0.002 0.000 1.749 39 A CA -0.294 51.741 52.037 -0.002 0.000 1.386 39 A CB -1.620 17.381 19.000 0.001 0.000 1.043 39 A HN 0.841 nan 8.150 nan 0.000 0.638 40 T N 0.276 114.828 114.554 -0.003 0.000 2.652 40 T HA 0.067 4.417 4.350 0.000 0.000 0.345 40 T C 1.635 176.334 174.700 -0.002 0.000 1.051 40 T CA 0.626 62.724 62.100 -0.002 0.000 1.021 40 T CB 0.304 69.170 68.868 -0.004 0.000 1.141 40 T HN 0.722 nan 8.240 nan 0.000 0.518 41 E N 0.106 120.304 120.200 -0.002 0.000 2.307 41 E HA 0.003 4.353 4.350 0.000 0.000 0.195 41 E C 1.926 178.524 176.600 -0.003 0.000 0.975 41 E CA 0.753 57.152 56.400 -0.002 0.000 0.878 41 E CB -0.765 28.934 29.700 -0.001 0.000 0.845 41 E HN 0.484 nan 8.360 nan 0.000 0.488 42 S N 2.192 117.890 115.700 -0.004 0.000 2.338 42 S HA -0.088 4.382 4.470 0.000 0.000 0.218 42 S C 1.685 176.282 174.600 -0.006 0.000 1.032 42 S CA 1.256 59.453 58.200 -0.005 0.000 0.999 42 S CB -0.500 62.697 63.200 -0.005 0.000 0.905 42 S HN 0.205 nan 8.310 nan 0.000 0.439 43 N N 1.467 120.163 118.700 -0.007 0.000 2.381 43 N HA 0.085 4.825 4.740 0.000 0.000 0.182 43 N C 1.439 176.945 175.510 -0.008 0.000 1.025 43 N CA 0.386 53.430 53.050 -0.009 0.000 0.888 43 N CB -0.546 37.935 38.487 -0.010 0.000 0.965 43 N HN 0.219 nan 8.380 nan 0.000 0.438 44 L N 1.011 122.230 121.223 -0.006 0.000 2.131 44 L HA 0.036 4.376 4.340 0.000 0.000 0.206 44 L C 1.970 178.836 176.870 -0.005 0.000 1.087 44 L CA 1.436 56.273 54.840 -0.005 0.000 0.767 44 L CB -0.182 41.874 42.059 -0.003 0.000 0.917 44 L HN 0.001 nan 8.230 nan 0.000 0.441 45 K N -1.241 119.156 120.400 -0.005 0.000 2.432 45 K HA 0.023 4.343 4.320 0.000 0.000 0.196 45 K C 1.765 178.362 176.600 -0.006 0.000 1.038 45 K CA 0.704 56.988 56.287 -0.005 0.000 0.986 45 K CB 0.167 32.664 32.500 -0.004 0.000 0.782 45 K HN 0.365 nan 8.250 nan 0.000 0.485 46 A N 1.088 123.904 122.820 -0.007 0.000 1.850 46 A HA -0.074 4.246 4.320 0.000 0.000 0.212 46 A C 1.903 179.482 177.584 -0.009 0.000 1.208 46 A CA 0.658 52.691 52.037 -0.008 0.000 0.609 46 A CB -0.667 18.327 19.000 -0.009 0.000 0.860 46 A HN 0.310 nan 8.150 nan 0.000 0.448 47 L N 0.456 121.673 121.223 -0.009 0.000 1.991 47 L HA -0.295 4.045 4.340 0.000 0.000 0.221 47 L C 2.378 179.243 176.870 -0.009 0.000 1.079 47 L CA 3.223 58.057 54.840 -0.010 0.000 0.778 47 L CB -0.748 41.306 42.059 -0.009 0.000 0.893 47 L HN 0.585 nan 8.230 nan 0.000 0.437 48 E N 0.133 120.329 120.200 -0.007 0.000 2.035 48 E HA -0.281 4.069 4.350 0.000 0.000 0.204 48 E C 1.997 178.593 176.600 -0.007 0.000 1.025 48 E CA 2.254 58.651 56.400 -0.006 0.000 0.835 48 E CB -0.854 28.843 29.700 -0.005 0.000 0.764 48 E HN 0.570 nan 8.360 nan 0.000 0.457 49 A N -0.148 122.668 122.820 -0.007 0.000 2.070 49 A HA -0.111 4.209 4.320 0.000 0.000 0.220 49 A C 2.247 179.826 177.584 -0.008 0.000 1.159 49 A CA 1.635 53.668 52.037 -0.007 0.000 0.656 49 A CB -0.490 18.506 19.000 -0.006 0.000 0.800 49 A HN 0.245 nan 8.150 nan 0.000 0.453 50 R N -0.740 119.754 120.500 -0.009 0.000 2.127 50 R HA 0.191 4.531 4.340 0.000 0.000 0.217 50 R C 1.810 178.103 176.300 -0.011 0.000 1.074 50 R CA 0.901 56.994 56.100 -0.011 0.000 0.991 50 R CB -0.236 30.057 30.300 -0.012 0.000 0.895 50 R HN 0.586 nan 8.270 nan 0.000 0.450 51 I N 0.889 121.453 120.570 -0.011 0.000 2.252 51 I HA -0.287 3.883 4.170 0.000 0.000 0.245 51 I C 2.381 178.492 176.117 -0.011 0.000 1.102 51 I CA 1.365 62.658 61.300 -0.011 0.000 1.385 51 I CB -0.273 37.721 38.000 -0.009 0.000 1.064 51 I HN 0.187 nan 8.210 nan 0.000 0.414 52 R N 1.955 122.449 120.500 -0.009 0.000 2.081 52 R HA -0.072 4.268 4.340 0.000 0.000 0.235 52 R C 2.345 178.639 176.300 -0.010 0.000 1.131 52 R CA 1.369 57.463 56.100 -0.009 0.000 0.960 52 R CB -0.914 29.382 30.300 -0.007 0.000 0.856 52 R HN 0.220 nan 8.270 nan 0.000 0.436 53 A N 0.989 123.803 122.820 -0.011 0.000 1.917 53 A HA -0.271 4.049 4.320 0.000 0.000 0.219 53 A C 2.238 179.813 177.584 -0.015 0.000 1.182 53 A CA 1.812 53.843 52.037 -0.011 0.000 0.633 53 A CB -0.590 18.404 19.000 -0.011 0.000 0.819 53 A HN 0.621 nan 8.150 nan 0.000 0.448 54 Q N -1.216 118.574 119.800 -0.016 0.000 2.013 54 Q HA 0.067 4.407 4.340 0.000 0.000 0.195 54 Q C 2.292 178.278 176.000 -0.023 0.000 0.974 54 Q CA 1.004 56.794 55.803 -0.021 0.000 0.826 54 Q CB -0.295 28.430 28.738 -0.021 0.000 0.895 54 Q HN 0.559 nan 8.270 nan 0.000 0.448 55 A N 1.268 124.076 122.820 -0.019 0.000 2.042 55 A HA -0.287 4.033 4.320 0.000 0.000 0.222 55 A C 1.884 179.458 177.584 -0.017 0.000 1.167 55 A CA 2.180 54.206 52.037 -0.018 0.000 0.649 55 A CB -0.495 18.497 19.000 -0.013 0.000 0.809 55 A HN 0.396 nan 8.150 nan 0.000 0.457 56 K N 0.845 121.236 120.400 -0.015 0.000 2.063 56 K HA -0.097 4.223 4.320 0.000 0.000 0.204 56 K C 1.873 178.463 176.600 -0.016 0.000 1.039 56 K CA 1.411 57.690 56.287 -0.012 0.000 0.957 56 K CB -0.543 31.952 32.500 -0.009 0.000 0.764 56 K HN 0.356 nan 8.250 nan 0.000 0.447 57 R N 0.536 121.025 120.500 -0.019 0.000 2.303 57 R HA -0.037 4.303 4.340 0.000 0.000 0.225 57 R C 1.790 178.069 176.300 -0.035 0.000 1.114 57 R CA 1.418 57.505 56.100 -0.022 0.000 1.007 57 R CB -0.647 29.640 30.300 -0.022 0.000 0.861 57 R HN 0.365 nan 8.270 nan 0.000 0.471 58 L N -0.265 120.934 121.223 -0.040 0.000 2.189 58 L HA 0.371 4.711 4.340 0.000 0.000 0.199 58 L C 1.999 178.837 176.870 -0.054 0.000 1.074 58 L CA 1.610 56.413 54.840 -0.062 0.000 0.783 58 L CB -0.636 41.387 42.059 -0.059 0.000 0.955 58 L HN 0.210 nan 8.230 nan 0.000 0.460 59 A N -0.934 121.869 122.820 -0.029 0.000 2.264 59 A HA -0.071 4.249 4.320 0.000 0.000 0.207 59 A C 1.880 179.462 177.584 -0.003 0.000 1.196 59 A CA 1.269 53.299 52.037 -0.012 0.000 0.778 59 A CB -0.631 18.365 19.000 -0.005 0.000 0.779 59 A HN 0.592 nan 8.150 nan 0.000 0.483 60 E N -0.426 119.767 120.200 -0.011 0.000 2.330 60 E HA 0.063 4.413 4.350 0.000 0.000 0.200 60 E C 1.889 178.491 176.600 0.003 0.000 0.922 60 E CA 0.367 56.766 56.400 -0.002 0.000 0.935 60 E CB -0.126 29.570 29.700 -0.007 0.000 0.917 60 E HN 0.312 nan 8.360 nan 0.000 0.491 61 R N 0.567 121.053 120.500 -0.023 0.000 2.193 61 R HA 0.071 4.411 4.340 0.000 0.000 0.213 61 R C 1.684 178.005 176.300 0.034 0.000 1.055 61 R CA 0.963 57.046 56.100 -0.028 0.000 0.995 61 R CB -0.114 30.118 30.300 -0.115 0.000 0.893 61 R HN 0.123 nan 8.270 nan 0.000 0.459 62 K N 0.261 120.683 120.400 0.036 0.000 2.404 62 K HA 0.160 4.480 4.320 0.000 0.000 0.194 62 K C 1.190 177.860 176.600 0.118 0.000 1.023 62 K CA 0.304 56.702 56.287 0.185 0.000 1.094 62 K CB 0.430 32.993 32.500 0.106 0.000 0.841 62 K HN 0.039 nan 8.250 nan 0.000 0.523 63 A N 0.005 122.866 122.820 0.069 0.000 2.252 63 A HA 0.052 4.372 4.320 0.000 0.000 0.213 63 A C 1.592 179.205 177.584 0.048 0.000 1.188 63 A CA 0.111 52.176 52.037 0.047 0.000 0.863 63 A CB 0.034 19.051 19.000 0.028 0.000 0.893 63 A HN 0.323 nan 8.150 nan 0.000 0.495 64 E N 0.949 121.186 120.200 0.062 0.000 2.004 64 E HA 0.083 4.433 4.350 0.000 0.000 0.194 64 E C 2.081 178.717 176.600 0.061 0.000 0.981 64 E CA 1.539 57.974 56.400 0.058 0.000 0.842 64 E CB -0.644 29.095 29.700 0.065 0.000 0.796 64 E HN 0.319 nan 8.360 nan 0.000 0.477 65 A N 1.358 124.224 122.820 0.077 0.000 1.879 65 A HA -0.435 3.885 4.320 0.000 0.000 0.222 65 A C 2.057 179.657 177.584 0.026 0.000 1.368 65 A CA 3.583 55.638 52.037 0.031 0.000 0.707 65 A CB -1.791 17.177 19.000 -0.053 0.000 0.846 65 A HN 0.670 nan 8.150 nan 0.000 0.468 66 E N -0.543 119.672 120.200 0.025 0.000 2.355 66 E HA -0.357 3.993 4.350 0.000 0.000 0.209 66 E C 1.965 178.580 176.600 0.026 0.000 1.050 66 E CA 1.718 58.131 56.400 0.022 0.000 0.843 66 E CB -0.492 29.225 29.700 0.029 0.000 0.742 66 E HN 0.739 nan 8.360 nan 0.000 0.489 67 R N 1.141 121.660 120.500 0.032 0.000 2.052 67 R HA -0.051 4.289 4.340 0.000 0.000 0.224 67 R C 2.223 178.544 176.300 0.035 0.000 1.149 67 R CA 1.042 57.160 56.100 0.030 0.000 0.962 67 R CB -0.590 29.728 30.300 0.030 0.000 0.856 67 R HN 0.335 nan 8.270 nan 0.000 0.433 68 L N 2.223 123.474 121.223 0.047 0.000 2.549 68 L HA -0.036 4.304 4.340 0.000 0.000 0.229 68 L C 2.505 179.416 176.870 0.069 0.000 1.158 68 L CA 1.403 56.281 54.840 0.063 0.000 0.842 68 L CB -0.375 41.738 42.059 0.090 0.000 0.952 68 L HN 0.283 nan 8.230 nan 0.000 0.452 69 K N -1.062 119.371 120.400 0.055 0.000 2.076 69 K HA -0.141 4.179 4.320 0.000 0.000 0.204 69 K C 1.802 178.425 176.600 0.038 0.000 1.051 69 K CA 0.928 57.245 56.287 0.052 0.000 0.949 69 K CB 0.210 32.728 32.500 0.030 0.000 0.726 69 K HN 0.105 nan 8.250 nan 0.000 0.443 70 E N 1.266 121.484 120.200 0.029 0.000 2.015 70 E HA -0.083 4.267 4.350 0.000 0.000 0.191 70 E C 1.060 177.672 176.600 0.020 0.000 0.991 70 E CA 0.810 57.222 56.400 0.021 0.000 0.802 70 E CB -0.132 29.577 29.700 0.016 0.000 0.759 70 E HN 0.368 nan 8.360 nan 0.000 0.447 71 I N 1.090 121.672 120.570 0.021 0.000 2.624 71 I HA -0.023 4.147 4.170 0.000 0.000 0.277 71 I C 0.096 176.230 176.117 0.029 0.000 1.011 71 I CA 0.488 61.798 61.300 0.015 0.000 2.219 71 I CB -0.163 37.845 38.000 0.013 0.000 1.499 71 I HN 0.129 nan 8.210 nan 0.000 0.955 72 L N 0.954 122.197 121.223 0.033 0.000 1.517 72 L HA 0.022 4.362 4.340 0.000 0.000 0.157 72 L C 1.355 178.247 176.870 0.037 0.000 1.307 72 L CA 0.363 55.229 54.840 0.044 0.000 1.278 72 L CB -0.327 41.752 42.059 0.035 0.000 2.582 72 L HN 0.161 nan 8.230 nan 0.000 0.484 73 E N 0.659 120.878 120.200 0.032 0.000 2.510 73 E HA -0.093 4.257 4.350 0.000 0.000 0.202 73 E C 0.679 177.295 176.600 0.026 0.000 1.072 73 E CA 1.186 57.602 56.400 0.028 0.000 0.883 73 E CB -0.066 29.649 29.700 0.026 0.000 0.818 73 E HN 0.804 nan 8.360 nan 0.000 0.548 74 N N -1.176 117.543 118.700 0.031 0.000 2.528 74 N HA 0.025 4.765 4.740 0.000 0.000 0.208 74 N C -0.347 175.196 175.510 0.055 0.000 1.218 74 N CA -0.647 52.421 53.050 0.031 0.000 1.112 74 N CB -0.229 38.268 38.487 0.017 0.000 1.423 74 N HN -0.170 nan 8.380 nan 0.000 0.497 75 L N 2.537 123.800 121.223 0.067 0.000 2.776 75 L HA -0.024 4.316 4.340 0.000 0.000 0.283 75 L C -0.201 176.828 176.870 0.266 0.000 1.194 75 L CA 0.989 55.925 54.840 0.160 0.000 0.947 75 L CB -0.835 41.242 42.059 0.030 0.000 1.255 75 L HN 0.426 nan 8.230 nan 0.000 0.481 76 T N 4.637 119.298 114.554 0.179 0.000 2.875 76 T HA 0.670 5.020 4.350 0.000 0.000 0.284 76 T C -0.065 174.581 174.700 -0.090 0.000 0.995 76 T CA -0.658 61.469 62.100 0.044 0.000 1.060 76 T CB 1.276 70.154 68.868 0.018 0.000 0.967 76 T HN 0.406 nan 8.240 nan 0.000 0.476 77 L N 1.023 122.139 121.223 -0.179 0.000 2.352 77 L HA 0.892 5.232 4.340 0.000 0.000 0.269 77 L C 0.521 177.318 176.870 -0.122 0.000 1.034 77 L CA -0.640 54.044 54.840 -0.259 0.000 0.806 77 L CB 0.563 42.448 42.059 -0.290 0.000 1.244 77 L HN 0.719 nan 8.230 nan 0.000 0.447 78 T N -1.358 113.133 114.554 -0.105 0.000 2.855 78 T HA 0.792 5.142 4.350 0.000 0.000 0.275 78 T C -0.340 174.338 174.700 -0.037 0.000 1.022 78 T CA -0.727 61.341 62.100 -0.053 0.000 0.977 78 T CB 1.145 69.990 68.868 -0.040 0.000 1.559 78 T HN 0.553 nan 8.240 nan 0.000 0.600 79 I N 2.374 122.934 120.570 -0.017 0.000 2.690 79 I HA 0.323 4.493 4.170 0.000 0.000 0.286 79 I C -2.789 173.331 176.117 0.005 0.000 1.313 79 I CA -2.293 59.005 61.300 -0.003 0.000 1.070 79 I CB 2.621 40.631 38.000 0.017 0.000 1.323 79 I HN 0.535 nan 8.210 nan 0.000 0.432 80 P HA 0.193 nan 4.420 nan 0.000 0.214 80 P C -0.306 177.003 177.300 0.015 0.000 1.849 80 P CA -0.191 62.913 63.100 0.007 0.000 1.022 80 P CB 0.273 31.973 31.700 -0.000 0.000 1.912 81 V N -0.297 119.634 119.914 0.029 0.000 2.567 81 V HA 0.490 4.610 4.120 0.000 0.000 0.289 81 V C 0.660 176.791 176.094 0.060 0.000 1.049 81 V CA -0.996 61.331 62.300 0.044 0.000 0.969 81 V CB 1.234 33.094 31.823 0.061 0.000 0.995 81 V HN 0.043 nan 8.190 nan 0.000 0.471 82 R N 3.326 123.861 120.500 0.058 0.000 2.413 82 R HA 0.466 4.806 4.340 0.000 0.000 0.333 82 R C 0.638 177.080 176.300 0.237 0.000 1.074 82 R CA 0.580 56.711 56.100 0.052 0.000 0.982 82 R CB 0.362 30.619 30.300 -0.072 0.000 0.981 82 R HN 1.031 nan 8.270 nan 0.000 0.452 83 A N 2.093 125.063 122.820 0.249 0.000 2.585 83 A HA 0.318 4.638 4.320 0.000 0.000 0.266 83 A C 1.297 179.051 177.584 0.284 0.000 1.178 83 A CA 0.425 52.630 52.037 0.280 0.000 0.966 83 A CB 0.237 19.311 19.000 0.123 0.000 1.170 83 A HN 0.751 nan 8.150 nan 0.000 0.558 84 G N 0.340 109.397 108.800 0.429 0.000 2.699 84 G HA2 -0.310 3.650 3.960 0.000 0.000 0.351 84 G HA3 -0.310 3.650 3.960 0.000 0.000 0.351 84 G C 0.162 175.131 174.900 0.115 0.000 1.191 84 G CA 1.027 46.310 45.100 0.304 0.000 0.953 84 G HN 0.596 nan 8.290 nan 0.000 0.557 85 E N 0.927 121.149 120.200 0.037 0.000 2.224 85 E HA 0.540 4.890 4.350 0.000 0.000 0.265 85 E C 0.356 176.942 176.600 -0.024 0.000 0.878 85 E CA 0.279 56.683 56.400 0.006 0.000 0.759 85 E CB 1.037 30.739 29.700 0.004 0.000 1.164 85 E HN 0.727 nan 8.360 nan 0.000 0.414 86 T N 2.819 117.367 114.554 -0.010 0.000 3.453 86 T HA -0.271 4.079 4.350 0.000 0.000 0.390 86 T C 0.035 174.720 174.700 -0.025 0.000 0.768 86 T CA 1.801 63.895 62.100 -0.012 0.000 1.922 86 T CB -1.023 67.838 68.868 -0.013 0.000 1.745 86 T HN 0.448 nan 8.240 nan 0.000 0.649 87 K N 0.833 121.210 120.400 -0.038 0.000 2.554 87 K HA 0.227 4.547 4.320 0.000 0.000 0.292 87 K C -0.718 175.818 176.600 -0.107 0.000 1.117 87 K CA -0.820 55.423 56.287 -0.074 0.000 1.080 87 K CB 0.583 33.009 32.500 -0.123 0.000 1.401 87 K HN 0.087 nan 8.250 nan 0.000 0.437 88 I N 4.855 125.402 120.570 -0.038 0.000 2.529 88 I HA 0.048 4.218 4.170 0.000 0.000 0.284 88 I C 1.097 177.205 176.117 -0.016 0.000 1.082 88 I CA -0.059 61.257 61.300 0.026 0.000 1.406 88 I CB -0.289 37.747 38.000 0.060 0.000 1.405 88 I HN 0.695 nan 8.210 nan 0.000 0.548 89 Y N 4.201 124.505 120.300 0.008 0.000 2.242 89 Y HA -0.021 4.529 4.550 0.000 0.000 0.291 89 Y C 2.023 177.925 175.900 0.003 0.000 1.137 89 Y CA 1.457 59.560 58.100 0.005 0.000 1.181 89 Y CB -0.422 38.040 38.460 0.003 0.000 0.989 89 Y HN 0.727 nan 8.280 nan 0.000 0.527 90 G N -1.165 107.736 108.800 0.169 0.000 2.945 90 G HA2 0.507 4.467 3.960 0.000 0.000 0.156 90 G HA3 0.507 4.467 3.960 0.000 0.000 0.156 90 G C -0.744 174.188 174.900 0.053 0.000 1.375 90 G CA 0.082 45.236 45.100 0.088 0.000 1.039 90 G HN 0.222 nan 8.290 nan 0.000 0.586 91 S N -2.835 112.887 115.700 0.036 0.000 2.567 91 S HA 0.487 4.957 4.470 0.000 0.000 0.270 91 S C -1.607 173.000 174.600 0.011 0.000 1.152 91 S CA -0.560 57.651 58.200 0.018 0.000 0.835 91 S CB 1.661 64.862 63.200 0.002 0.000 1.115 91 S HN 1.384 nan 8.310 nan 0.000 0.459 92 V N 2.907 122.821 119.914 0.000 0.000 2.284 92 V HA 0.683 4.803 4.120 0.000 0.000 0.274 92 V C 0.316 176.394 176.094 -0.026 0.000 1.023 92 V CA 0.539 62.836 62.300 -0.006 0.000 0.808 92 V CB 0.257 32.083 31.823 0.006 0.000 1.035 92 V HN 1.328 nan 8.190 nan 0.000 0.445 93 T N 3.906 118.447 114.554 -0.021 0.000 2.824 93 T HA 0.650 5.000 4.350 0.000 0.000 0.277 93 T C 1.451 176.136 174.700 -0.025 0.000 0.975 93 T CA 0.207 62.291 62.100 -0.026 0.000 0.966 93 T CB 1.718 70.576 68.868 -0.016 0.000 1.054 93 T HN 0.993 nan 8.240 nan 0.000 0.533 94 A N 1.172 123.978 122.820 -0.022 0.000 1.865 94 A HA -0.050 4.270 4.320 0.000 0.000 0.217 94 A C 2.338 179.915 177.584 -0.011 0.000 1.191 94 A CA 1.646 53.673 52.037 -0.018 0.000 0.623 94 A CB -1.135 17.864 19.000 -0.000 0.000 0.826 94 A HN 0.842 nan 8.150 nan 0.000 0.444 95 K N -0.002 120.397 120.400 -0.003 0.000 2.163 95 K HA -0.251 4.069 4.320 0.000 0.000 0.210 95 K C 1.332 177.930 176.600 -0.004 0.000 1.048 95 K CA 2.217 58.505 56.287 0.001 0.000 0.928 95 K CB -0.484 32.017 32.500 0.002 0.000 0.716 95 K HN 0.633 nan 8.250 nan 0.000 0.459 96 D N 0.269 120.664 120.400 -0.009 0.000 2.146 96 D HA -0.077 4.563 4.640 0.000 0.000 0.209 96 D C 2.052 178.340 176.300 -0.019 0.000 0.973 96 D CA 0.325 54.319 54.000 -0.011 0.000 0.860 96 D CB -0.434 40.361 40.800 -0.009 0.000 1.015 96 D HN 0.060 nan 8.370 nan 0.000 0.465 97 I N 1.864 122.418 120.570 -0.026 0.000 2.229 97 I HA -0.307 3.863 4.170 0.000 0.000 0.250 97 I C 2.371 178.459 176.117 -0.049 0.000 1.096 97 I CA 1.010 62.285 61.300 -0.042 0.000 1.358 97 I CB -1.203 36.765 38.000 -0.054 0.000 1.047 97 I HN -0.079 nan 8.210 nan 0.000 0.422 98 A N 0.325 123.124 122.820 -0.036 0.000 1.845 98 A HA -0.226 4.094 4.320 0.000 0.000 0.215 98 A C 2.349 179.921 177.584 -0.021 0.000 1.195 98 A CA 1.682 53.702 52.037 -0.029 0.000 0.616 98 A CB -0.730 18.266 19.000 -0.006 0.000 0.832 98 A HN 0.412 nan 8.150 nan 0.000 0.443 99 E N 0.545 120.737 120.200 -0.013 0.000 2.108 99 E HA -0.265 4.085 4.350 0.000 0.000 0.203 99 E C 2.137 178.728 176.600 -0.016 0.000 1.022 99 E CA 1.752 58.146 56.400 -0.009 0.000 0.823 99 E CB -0.479 29.217 29.700 -0.007 0.000 0.744 99 E HN 0.460 nan 8.360 nan 0.000 0.456 100 A N 1.627 124.431 122.820 -0.027 0.000 1.829 100 A HA -0.185 4.135 4.320 0.000 0.000 0.216 100 A C 2.558 180.111 177.584 -0.050 0.000 1.207 100 A CA 1.629 53.642 52.037 -0.040 0.000 0.622 100 A CB -1.309 17.661 19.000 -0.050 0.000 0.846 100 A HN 0.384 nan 8.150 nan 0.000 0.447 101 L N -0.142 121.043 121.223 -0.064 0.000 2.123 101 L HA -0.309 4.031 4.340 0.000 0.000 0.217 101 L C 2.696 179.558 176.870 -0.013 0.000 1.081 101 L CA 1.854 56.657 54.840 -0.063 0.000 0.772 101 L CB -0.206 41.808 42.059 -0.075 0.000 0.890 101 L HN 0.479 nan 8.230 nan 0.000 0.437 102 S N -0.512 115.184 115.700 -0.007 0.000 2.374 102 S HA -0.113 4.357 4.470 0.000 0.000 0.207 102 S C 1.086 175.700 174.600 0.023 0.000 1.042 102 S CA 0.886 59.094 58.200 0.013 0.000 1.034 102 S CB -0.207 62.998 63.200 0.009 0.000 1.018 102 S HN 0.369 nan 8.310 nan 0.000 0.419 103 R N 1.672 122.180 120.500 0.013 0.000 4.556 103 R HA 0.238 4.578 4.340 0.000 0.000 0.197 103 R C 0.871 177.181 176.300 0.016 0.000 1.791 103 R CA 0.073 56.183 56.100 0.017 0.000 1.526 103 R CB -0.090 30.216 30.300 0.010 0.000 1.410 103 R HN 0.448 nan 8.270 nan 0.000 0.826 104 Q N -1.530 118.291 119.800 0.035 0.000 1.917 104 Q HA 0.031 4.371 4.340 0.000 0.000 0.188 104 Q C 0.550 176.654 176.000 0.174 0.000 0.674 104 Q CA 0.024 55.849 55.803 0.036 0.000 0.789 104 Q CB 0.658 29.359 28.738 -0.061 0.000 1.231 104 Q HN 0.631 nan 8.270 nan 0.000 0.408 105 H N -2.402 116.663 119.070 -0.008 0.000 2.602 105 H HA 0.294 4.850 4.556 0.000 0.000 0.222 105 H C 0.864 176.189 175.328 -0.005 0.000 0.886 105 H CA 0.619 56.662 56.048 -0.007 0.000 1.008 105 H CB 2.250 32.005 29.762 -0.012 0.000 1.380 105 H HN 0.322 nan 8.280 nan 0.000 0.417 106 G N 1.024 109.898 108.800 0.124 0.000 2.905 106 G HA2 -0.206 3.754 3.960 0.000 0.000 0.196 106 G HA3 -0.206 3.754 3.960 0.000 0.000 0.196 106 G C -0.122 174.807 174.900 0.048 0.000 1.044 106 G CA 0.066 45.202 45.100 0.061 0.000 0.778 106 G HN 0.124 nan 8.290 nan 0.000 0.474 107 V N 3.134 123.081 119.914 0.056 0.000 2.649 107 V HA 0.584 4.704 4.120 0.000 0.000 0.292 107 V C 1.065 177.178 176.094 0.032 0.000 1.055 107 V CA 0.558 62.884 62.300 0.043 0.000 1.023 107 V CB 1.334 33.184 31.823 0.046 0.000 0.992 107 V HN 0.768 nan 8.190 nan 0.000 0.480 108 T N 3.529 118.105 114.554 0.036 0.000 2.943 108 T HA 0.829 5.179 4.350 0.000 0.000 0.284 108 T C -0.217 174.517 174.700 0.056 0.000 1.015 108 T CA -0.546 61.574 62.100 0.034 0.000 1.042 108 T CB 1.801 70.691 68.868 0.036 0.000 1.055 108 T HN 0.657 nan 8.240 nan 0.000 0.500 109 I N -1.866 118.741 120.570 0.062 0.000 3.767 109 I HA 0.555 4.725 4.170 0.000 0.000 0.276 109 I C 0.294 176.518 176.117 0.178 0.000 1.128 109 I CA -1.182 60.211 61.300 0.155 0.000 1.212 109 I CB 0.538 38.551 38.000 0.023 0.000 1.369 109 I HN 0.390 nan 8.210 nan 0.000 0.459 110 D N 1.874 122.451 120.400 0.295 0.000 2.173 110 D HA -0.097 4.543 4.640 0.000 0.000 0.205 110 D C -0.776 175.585 176.300 0.102 0.000 1.002 110 D CA 2.414 56.522 54.000 0.181 0.000 0.881 110 D CB -1.526 39.399 40.800 0.209 0.000 1.062 110 D HN 0.577 nan 8.370 nan 0.000 0.459 111 P HA -0.026 nan 4.420 nan 0.000 0.227 111 P C -0.139 177.234 177.300 0.121 0.000 1.161 111 P CA 0.410 63.575 63.100 0.108 0.000 0.788 111 P CB 0.002 31.730 31.700 0.048 0.000 0.822 112 K N 1.320 121.767 120.400 0.078 0.000 2.604 112 K HA -0.084 4.236 4.320 0.000 0.000 0.278 112 K C 0.060 176.698 176.600 0.063 0.000 0.975 112 K CA -0.190 56.129 56.287 0.054 0.000 1.066 112 K CB -0.349 32.170 32.500 0.032 0.000 0.840 112 K HN -0.179 nan 8.250 nan 0.000 0.491 113 R N 0.403 120.929 120.500 0.043 0.000 2.362 113 R HA -0.193 4.147 4.340 0.000 0.000 0.325 113 R C -0.308 176.050 176.300 0.097 0.000 1.082 113 R CA 0.778 56.898 56.100 0.033 0.000 0.940 113 R CB -1.081 29.211 30.300 -0.014 0.000 2.664 113 R HN 0.744 nan 8.270 nan 0.000 0.501 114 L N 0.397 121.686 121.223 0.110 0.000 3.160 114 L HA 0.532 4.872 4.340 0.000 0.000 0.335 114 L C -0.628 176.290 176.870 0.080 0.000 1.008 114 L CA 1.695 56.637 54.840 0.170 0.000 1.459 114 L CB 0.449 42.608 42.059 0.167 0.000 2.451 114 L HN 1.037 nan 8.230 nan 0.000 0.588 115 A N 0.892 123.736 122.820 0.039 0.000 4.323 115 A HA 0.103 4.423 4.320 0.000 0.000 0.208 115 A C -0.450 177.124 177.584 -0.017 0.000 1.094 115 A CA 0.393 52.435 52.037 0.008 0.000 1.279 115 A CB -2.071 16.932 19.000 0.005 0.000 0.875 115 A HN 0.554 nan 8.150 nan 0.000 0.594 116 L N 0.972 122.186 121.223 -0.014 0.000 3.034 116 L HA 0.393 4.733 4.340 0.000 0.000 0.245 116 L C 0.824 177.676 176.870 -0.030 0.000 1.295 116 L CA 0.175 54.998 54.840 -0.028 0.000 1.068 116 L CB 0.093 42.142 42.059 -0.017 0.000 1.426 116 L HN 0.492 nan 8.230 nan 0.000 0.531 117 E N 3.127 123.308 120.200 -0.032 0.000 2.574 117 E HA 0.017 4.367 4.350 0.000 0.000 0.306 117 E C -0.574 176.003 176.600 -0.038 0.000 1.166 117 E CA 0.108 56.491 56.400 -0.028 0.000 1.263 117 E CB -0.199 29.486 29.700 -0.025 0.000 1.078 117 E HN 0.192 nan 8.360 nan 0.000 0.481 118 K N -0.502 119.876 120.400 -0.036 0.000 4.199 118 K HA -0.065 4.255 4.320 0.000 0.000 0.937 118 K C -2.831 173.736 176.600 -0.056 0.000 1.794 118 K CA -0.294 55.969 56.287 -0.039 0.000 1.368 118 K CB -1.300 31.177 32.500 -0.038 0.000 3.110 118 K HN 0.251 nan 8.250 nan 0.000 0.143 119 P HA 0.002 nan 4.420 nan 0.000 0.256 119 P C 0.400 177.655 177.300 -0.074 0.000 1.189 119 P CA -0.516 62.552 63.100 -0.053 0.000 0.808 119 P CB 0.105 31.786 31.700 -0.031 0.000 0.793 120 I N 3.738 124.234 120.570 -0.124 0.000 3.192 120 I HA -0.156 4.014 4.170 0.000 0.000 0.314 120 I C 0.604 176.664 176.117 -0.095 0.000 1.243 120 I CA 0.790 61.977 61.300 -0.188 0.000 1.404 120 I CB -0.568 37.210 38.000 -0.369 0.000 1.374 120 I HN 0.220 nan 8.210 nan 0.000 0.522 121 K N 6.543 126.909 120.400 -0.057 0.000 2.280 121 K HA 0.572 4.892 4.320 0.000 0.000 0.234 121 K C -0.918 175.713 176.600 0.052 0.000 1.028 121 K CA -0.467 55.820 56.287 -0.000 0.000 0.882 121 K CB 0.885 33.378 32.500 -0.012 0.000 1.194 121 K HN 0.684 nan 8.250 nan 0.000 0.458 122 E N 0.596 120.829 120.200 0.055 0.000 7.594 122 E HA -0.203 4.147 4.350 0.000 0.000 0.456 122 E C -0.707 175.981 176.600 0.147 0.000 0.371 122 E CA 0.287 56.733 56.400 0.077 0.000 0.673 122 E CB -0.691 29.056 29.700 0.078 0.000 0.967 122 E HN 0.403 nan 8.360 nan 0.000 0.264 123 L N 1.106 122.378 121.223 0.081 0.000 2.473 123 L HA 0.540 4.880 4.340 0.000 0.000 0.265 123 L C 1.325 178.167 176.870 -0.047 0.000 1.243 123 L CA 0.939 55.808 54.840 0.048 0.000 0.822 123 L CB 0.156 42.220 42.059 0.008 0.000 1.101 123 L HN 0.891 nan 8.230 nan 0.000 0.507 124 G N 0.139 108.814 108.800 -0.208 0.000 2.345 124 G HA2 0.127 4.087 3.960 0.000 0.000 0.285 124 G HA3 0.127 4.087 3.960 0.000 0.000 0.285 124 G C -1.591 172.964 174.900 -0.576 0.000 1.297 124 G CA -0.629 44.193 45.100 -0.463 0.000 0.875 124 G HN 0.364 nan 8.290 nan 0.000 0.506 125 E N 0.829 120.653 120.200 -0.626 0.000 2.546 125 E HA 0.370 4.720 4.350 0.000 0.000 0.227 125 E C -1.111 175.264 176.600 -0.374 0.000 1.009 125 E CA -0.271 55.894 56.400 -0.392 0.000 0.813 125 E CB 0.539 30.119 29.700 -0.201 0.000 1.269 125 E HN 0.416 nan 8.360 nan 0.000 0.432 126 Y N -0.164 120.128 120.300 -0.014 0.000 2.299 126 Y HA 0.308 4.858 4.550 -0.000 0.000 0.326 126 Y C 0.855 176.746 175.900 -0.015 0.000 1.164 126 Y CA -0.882 57.210 58.100 -0.014 0.000 1.234 126 Y CB 1.204 39.654 38.460 -0.016 0.000 1.219 126 Y HN -0.033 nan 8.280 nan 0.000 0.497 127 V N 5.358 125.367 119.914 0.157 0.000 2.320 127 V HA 0.158 4.278 4.120 0.000 0.000 0.268 127 V C -0.314 175.824 176.094 0.073 0.000 1.021 127 V CA -0.588 61.760 62.300 0.081 0.000 0.813 127 V CB 0.425 32.278 31.823 0.051 0.000 1.054 127 V HN 0.627 nan 8.190 nan 0.000 0.444 128 L N 3.613 124.871 121.223 0.058 0.000 2.456 128 L HA 0.632 4.972 4.340 0.000 0.000 0.257 128 L C 0.935 177.827 176.870 0.037 0.000 1.162 128 L CA 0.674 55.534 54.840 0.035 0.000 0.808 128 L CB 2.181 44.244 42.059 0.007 0.000 1.136 128 L HN 0.777 nan 8.230 nan 0.000 0.466 129 T N -0.580 114.005 114.554 0.053 0.000 2.922 129 T HA 0.527 4.877 4.350 0.000 0.000 0.281 129 T C -0.595 174.211 174.700 0.177 0.000 1.005 129 T CA -0.420 61.731 62.100 0.085 0.000 0.982 129 T CB 2.255 71.160 68.868 0.063 0.000 1.158 129 T HN 0.440 nan 8.240 nan 0.000 0.566 130 Y N -0.460 119.831 120.300 -0.015 0.000 2.974 130 Y HA 0.729 5.279 4.550 -0.000 0.000 0.310 130 Y C -1.116 174.766 175.900 -0.031 0.000 1.526 130 Y CA -1.607 56.482 58.100 -0.019 0.000 1.087 130 Y CB 1.328 39.779 38.460 -0.015 0.000 1.404 130 Y HN 0.766 nan 8.280 nan 0.000 0.491 131 K N 0.460 120.513 120.400 -0.579 0.000 2.283 131 K HA 0.646 4.966 4.320 0.000 0.000 0.257 131 K C -2.817 173.479 176.600 -0.505 0.000 1.066 131 K CA -1.732 54.284 56.287 -0.452 0.000 0.891 131 K CB 1.152 33.445 32.500 -0.345 0.000 1.438 131 K HN 0.283 nan 8.250 nan 0.000 0.464 132 P HA 0.353 nan 4.420 nan 0.000 0.287 132 P C -0.897 176.273 177.300 -0.217 0.000 1.292 132 P CA -0.305 62.724 63.100 -0.118 0.000 0.879 132 P CB 0.700 32.451 31.700 0.085 0.000 1.214 133 H N -2.223 116.810 119.070 -0.063 0.000 1.452 133 H HA -0.211 4.345 4.556 0.000 0.000 0.090 133 H C -2.078 173.230 175.328 -0.033 0.000 1.657 133 H CA 0.195 56.220 56.048 -0.039 0.000 1.901 133 H CB -2.972 26.770 29.762 -0.032 0.000 2.257 133 H HN 0.206 nan 8.280 nan 0.000 0.961 134 P HA 0.050 nan 4.420 nan 0.000 0.260 134 P C 0.190 177.304 177.300 -0.310 0.000 1.207 134 P CA 1.028 64.005 63.100 -0.205 0.000 0.780 134 P CB 0.414 32.072 31.700 -0.070 0.000 0.789 135 E N 3.950 124.045 120.200 -0.176 0.000 3.876 135 E HA 0.313 4.663 4.350 0.000 0.000 0.398 135 E C -0.134 176.437 176.600 -0.048 0.000 1.531 135 E CA -0.462 55.867 56.400 -0.118 0.000 2.239 135 E CB -0.247 29.422 29.700 -0.052 0.000 1.198 135 E HN 0.145 nan 8.360 nan 0.000 0.720 136 V N -0.648 119.281 119.914 0.025 0.000 2.971 136 V HA 0.405 4.525 4.120 0.000 0.000 0.281 136 V C -2.911 173.238 176.094 0.092 0.000 1.470 136 V CA -1.399 60.938 62.300 0.062 0.000 0.966 136 V CB 2.659 34.539 31.823 0.094 0.000 1.156 136 V HN 0.811 nan 8.190 nan 0.000 0.441 137 P HA 0.494 nan 4.420 nan 0.000 0.304 137 P C -1.000 176.318 177.300 0.029 0.000 1.360 137 P CA -0.431 62.698 63.100 0.047 0.000 0.869 137 P CB 2.011 33.732 31.700 0.035 0.000 0.988 138 I N 3.562 124.138 120.570 0.011 0.000 2.378 138 I HA 0.275 4.445 4.170 0.000 0.000 0.291 138 I C -0.638 175.480 176.117 0.001 0.000 0.992 138 I CA -0.864 60.428 61.300 -0.014 0.000 1.154 138 I CB 1.604 39.557 38.000 -0.078 0.000 1.315 138 I HN 0.310 nan 8.210 nan 0.000 0.448 139 Q N 7.943 127.747 119.800 0.008 0.000 2.226 139 Q HA 0.811 5.151 4.340 0.000 0.000 0.256 139 Q C -1.026 174.979 176.000 0.008 0.000 0.962 139 Q CA -0.643 55.171 55.803 0.019 0.000 0.887 139 Q CB 2.184 30.931 28.738 0.014 0.000 1.282 139 Q HN 0.663 nan 8.270 nan 0.000 0.449 140 L N -2.653 118.583 121.223 0.022 0.000 2.653 140 L HA 0.653 4.993 4.340 0.000 0.000 0.257 140 L C -1.871 175.002 176.870 0.004 0.000 0.969 140 L CA -1.392 53.453 54.840 0.007 0.000 0.869 140 L CB 1.999 44.063 42.059 0.009 0.000 1.439 140 L HN 0.555 nan 8.230 nan 0.000 0.414 141 K N 1.926 122.315 120.400 -0.019 0.000 2.274 141 K HA 0.680 5.000 4.320 0.000 0.000 0.262 141 K C -0.595 176.000 176.600 -0.009 0.000 0.961 141 K CA -0.861 55.401 56.287 -0.040 0.000 0.833 141 K CB 2.378 34.850 32.500 -0.047 0.000 1.102 141 K HN 0.519 nan 8.250 nan 0.000 0.436 142 V N 0.011 119.926 119.914 0.002 0.000 2.407 142 V HA 0.478 4.598 4.120 0.000 0.000 0.278 142 V C -0.221 175.878 176.094 0.009 0.000 1.037 142 V CA -0.500 61.822 62.300 0.038 0.000 0.900 142 V CB 1.109 32.997 31.823 0.108 0.000 0.983 142 V HN 0.752 nan 8.190 nan 0.000 0.459 143 S N 2.718 118.425 115.700 0.012 0.000 2.759 143 S HA 0.726 5.196 4.470 0.000 0.000 0.310 143 S C -0.374 174.238 174.600 0.021 0.000 1.123 143 S CA -0.546 57.658 58.200 0.007 0.000 0.959 143 S CB 2.127 65.326 63.200 -0.001 0.000 1.172 143 S HN 0.960 nan 8.310 nan 0.000 0.539 144 V N 2.513 122.437 119.914 0.018 0.000 2.644 144 V HA 0.787 4.907 4.120 0.000 0.000 0.295 144 V C -0.327 175.779 176.094 0.020 0.000 1.053 144 V CA 0.622 62.939 62.300 0.028 0.000 0.987 144 V CB 0.779 32.618 31.823 0.027 0.000 1.006 144 V HN 1.562 nan 8.190 nan 0.000 0.472 145 V N 2.166 122.095 119.914 0.024 0.000 3.535 145 V HA 0.189 4.309 4.120 0.000 0.000 0.506 145 V C -0.369 175.726 176.094 0.002 0.000 0.682 145 V CA -0.063 62.242 62.300 0.008 0.000 2.058 145 V CB -1.606 30.219 31.823 0.003 0.000 2.485 145 V HN 2.656 nan 8.190 nan 0.000 0.509 146 A N 0.000 122.815 122.820 -0.009 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 146 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486