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 1o8n_1_C DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEM DLILTLGGAG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVMMQES LKITPFAMLS RSAAGIRGST LIINMPGNPN AVAECMEALL DATA SEQUENCE PALKHALKQI KGD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.865 174.900 -0.058 0.000 0.946 3 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 4 P HA 0.074 nan 4.420 nan 0.000 0.265 4 P C 0.950 178.173 177.300 -0.128 0.000 1.167 4 P CA 0.072 63.127 63.100 -0.073 0.000 0.760 4 P CB 1.322 32.994 31.700 -0.047 0.000 0.783 5 E N 1.821 121.896 120.200 -0.209 0.000 2.051 5 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 5 E C -0.273 175.983 176.600 -0.574 0.000 0.991 5 E CA 1.354 57.491 56.400 -0.438 0.000 0.799 5 E CB -0.113 29.232 29.700 -0.591 0.000 0.748 5 E HN 0.606 nan 8.360 nan 0.000 0.449 6 Y N 0.066 120.353 120.300 -0.021 0.000 2.350 6 Y HA 0.391 4.941 4.550 -0.000 0.000 0.338 6 Y C -0.493 175.381 175.900 -0.044 0.000 0.961 6 Y CA -1.292 56.791 58.100 -0.028 0.000 1.100 6 Y CB 1.803 40.250 38.460 -0.022 0.000 1.179 6 Y HN -0.307 nan 8.280 nan 0.000 0.454 7 K N 3.539 123.994 120.400 0.091 0.000 2.276 7 K HA 0.488 4.808 4.320 -0.000 0.000 0.285 7 K C -0.877 175.701 176.600 -0.035 0.000 1.062 7 K CA -0.540 55.745 56.287 -0.003 0.000 0.918 7 K CB 1.251 33.725 32.500 -0.042 0.000 1.055 7 K HN 0.327 nan 8.250 nan 0.000 0.477 8 V N 1.789 121.662 119.914 -0.068 0.000 2.547 8 V HA 0.682 4.802 4.120 -0.000 0.000 0.299 8 V C -0.164 175.797 176.094 -0.220 0.000 1.040 8 V CA -0.906 61.330 62.300 -0.107 0.000 0.913 8 V CB 1.515 33.303 31.823 -0.059 0.000 0.992 8 V HN 0.908 nan 8.190 nan 0.000 0.449 9 A N 4.749 127.383 122.820 -0.311 0.000 2.475 9 A HA 0.909 5.229 4.320 -0.000 0.000 0.301 9 A C -1.099 176.293 177.584 -0.320 0.000 1.059 9 A CA -0.557 51.141 52.037 -0.565 0.000 0.710 9 A CB 1.466 19.677 19.000 -1.315 0.000 1.288 9 A HN 0.697 nan 8.150 nan 0.000 0.408 10 I N 2.355 122.812 120.570 -0.188 0.000 2.447 10 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 10 I C -1.344 174.937 176.117 0.273 0.000 1.023 10 I CA -0.598 60.739 61.300 0.062 0.000 1.083 10 I CB 1.751 39.768 38.000 0.029 0.000 1.245 10 I HN 0.558 nan 8.210 nan 0.000 0.434 11 L N 6.773 128.192 121.223 0.326 0.000 2.298 11 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 11 L C -0.169 176.788 176.870 0.144 0.000 1.013 11 L CA 0.238 55.258 54.840 0.300 0.000 0.824 11 L CB 1.522 43.737 42.059 0.260 0.000 1.221 11 L HN 0.474 nan 8.230 nan 0.000 0.418 12 T N 4.663 119.282 114.554 0.108 0.000 2.806 12 T HA 0.548 4.898 4.350 -0.000 0.000 0.290 12 T C -0.397 174.327 174.700 0.039 0.000 0.966 12 T CA -0.287 61.852 62.100 0.065 0.000 1.060 12 T CB 1.065 69.966 68.868 0.057 0.000 0.927 12 T HN 0.365 nan 8.240 nan 0.000 0.485 13 V N 3.128 123.060 119.914 0.030 0.000 2.409 13 V HA 0.786 4.906 4.120 -0.000 0.000 0.291 13 V C -0.075 176.027 176.094 0.013 0.000 1.020 13 V CA -0.598 61.710 62.300 0.014 0.000 0.848 13 V CB 1.490 33.320 31.823 0.012 0.000 0.990 13 V HN 0.953 nan 8.190 nan 0.000 0.430 14 S N 2.798 118.502 115.700 0.007 0.000 2.354 14 S HA 0.146 4.616 4.470 -0.000 0.000 0.306 14 S C 0.268 174.870 174.600 0.002 0.000 0.900 14 S CA -0.590 57.614 58.200 0.006 0.000 0.921 14 S CB 0.965 64.171 63.200 0.010 0.000 1.209 14 S HN 0.734 nan 8.310 nan 0.000 0.433 15 D N 2.985 123.385 120.400 -0.000 0.000 2.154 15 D HA -0.125 4.515 4.640 -0.000 0.000 0.190 15 D C 1.808 178.108 176.300 -0.001 0.000 1.003 15 D CA 2.321 56.320 54.000 -0.002 0.000 0.849 15 D CB -0.320 40.479 40.800 -0.002 0.000 0.942 15 D HN 0.664 nan 8.370 nan 0.000 0.446 16 T N 0.310 114.865 114.554 0.001 0.000 2.595 16 T HA -0.135 4.215 4.350 -0.000 0.000 0.264 16 T C 2.211 176.913 174.700 0.003 0.000 1.058 16 T CA 1.453 63.554 62.100 0.002 0.000 1.166 16 T CB -0.491 68.379 68.868 0.002 0.000 0.863 16 T HN -0.055 nan 8.240 nan 0.000 0.415 17 V N 1.313 121.230 119.914 0.005 0.000 2.287 17 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 17 V C 2.713 178.811 176.094 0.007 0.000 1.053 17 V CA 2.216 64.521 62.300 0.008 0.000 1.027 17 V CB -0.841 30.989 31.823 0.012 0.000 0.646 17 V HN 0.585 nan 8.190 nan 0.000 0.447 18 S N 0.008 115.711 115.700 0.004 0.000 2.423 18 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 18 S C 1.913 176.513 174.600 -0.000 0.000 1.014 18 S CA 1.304 59.505 58.200 0.001 0.000 0.965 18 S CB -0.238 62.959 63.200 -0.004 0.000 0.785 18 S HN 0.603 nan 8.310 nan 0.000 0.495 19 A N -0.138 122.682 122.820 -0.000 0.000 2.167 19 A HA 0.470 4.790 4.320 -0.000 0.000 0.214 19 A C 1.878 179.463 177.584 0.001 0.000 1.151 19 A CA 1.045 53.082 52.037 -0.001 0.000 0.735 19 A CB -1.110 17.889 19.000 -0.001 0.000 0.802 19 A HN 1.442 nan 8.150 nan 0.000 0.467 20 G N -1.855 106.947 108.800 0.003 0.000 2.195 20 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.246 20 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.246 20 G C 1.241 176.143 174.900 0.003 0.000 0.984 20 G CA 0.841 45.944 45.100 0.004 0.000 0.633 20 G HN 1.459 nan 8.290 nan 0.000 0.525 21 A N -0.015 122.807 122.820 0.002 0.000 2.186 21 A HA 0.516 4.836 4.320 -0.000 0.000 0.219 21 A C 1.597 179.182 177.584 0.002 0.000 1.159 21 A CA 2.028 54.066 52.037 0.002 0.000 0.680 21 A CB -0.208 18.793 19.000 0.001 0.000 0.787 21 A HN 2.222 nan 8.150 nan 0.000 0.467 22 G N -1.544 107.259 108.800 0.004 0.000 2.601 22 G HA2 0.502 4.462 3.960 -0.000 0.000 0.291 22 G HA3 0.502 4.462 3.960 -0.000 0.000 0.291 22 G C -3.348 171.556 174.900 0.007 0.000 1.456 22 G CA -0.692 44.411 45.100 0.004 0.000 0.804 22 G HN 0.005 nan 8.290 nan 0.000 0.499 23 P HA 0.243 nan 4.420 nan 0.000 0.272 23 P C -1.054 176.253 177.300 0.011 0.000 1.230 23 P CA -0.260 62.845 63.100 0.009 0.000 0.788 23 P CB 1.124 32.828 31.700 0.008 0.000 0.949 24 D N 1.159 121.568 120.400 0.014 0.000 2.317 24 D HA 0.066 4.706 4.640 -0.000 0.000 0.252 24 D C 1.012 177.322 176.300 0.016 0.000 1.174 24 D CA -0.092 53.918 54.000 0.018 0.000 0.866 24 D CB 0.659 41.473 40.800 0.024 0.000 1.127 24 D HN 0.200 nan 8.370 nan 0.000 0.467 25 R N 1.884 122.393 120.500 0.015 0.000 2.128 25 R HA 0.010 4.350 4.340 -0.000 0.000 0.211 25 R C 1.997 178.306 176.300 0.016 0.000 1.067 25 R CA 0.417 56.525 56.100 0.013 0.000 1.010 25 R CB 0.038 30.344 30.300 0.010 0.000 0.922 25 R HN 0.379 nan 8.270 nan 0.000 0.457 26 S N 0.658 116.370 115.700 0.019 0.000 2.371 26 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 26 S C 2.100 176.716 174.600 0.026 0.000 1.029 26 S CA 0.967 59.181 58.200 0.022 0.000 0.978 26 S CB -0.570 62.645 63.200 0.025 0.000 0.833 26 S HN 0.480 nan 8.310 nan 0.000 0.466 27 G N 3.416 112.234 108.800 0.030 0.000 2.628 27 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 27 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 27 G C -0.784 174.132 174.900 0.027 0.000 1.240 27 G CA 1.221 46.342 45.100 0.035 0.000 0.792 27 G HN 0.430 nan 8.290 nan 0.000 0.593 28 P HA -0.088 nan 4.420 nan 0.000 0.215 28 P C 2.101 179.409 177.300 0.014 0.000 1.157 28 P CA 1.173 64.283 63.100 0.017 0.000 0.874 28 P CB -0.093 31.616 31.700 0.015 0.000 0.790 29 R N -0.562 119.946 120.500 0.014 0.000 2.103 29 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 29 R C 2.201 178.509 176.300 0.013 0.000 1.142 29 R CA 1.836 57.944 56.100 0.013 0.000 0.960 29 R CB -1.189 29.119 30.300 0.013 0.000 0.858 29 R HN 0.152 nan 8.270 nan 0.000 0.439 30 A N 0.489 123.319 122.820 0.016 0.000 1.883 30 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 30 A C 2.386 179.977 177.584 0.010 0.000 1.186 30 A CA 1.665 53.712 52.037 0.016 0.000 0.624 30 A CB -0.655 18.358 19.000 0.022 0.000 0.822 30 A HN 0.153 nan 8.150 nan 0.000 0.444 31 V N -0.218 119.702 119.914 0.009 0.000 2.332 31 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 31 V C 2.866 178.961 176.094 0.002 0.000 1.055 31 V CA 2.410 64.712 62.300 0.002 0.000 1.038 31 V CB -0.761 31.063 31.823 0.002 0.000 0.651 31 V HN 0.715 nan 8.190 nan 0.000 0.450 32 S N -0.588 115.115 115.700 0.006 0.000 2.383 32 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 32 S C 1.994 176.598 174.600 0.007 0.000 1.026 32 S CA 1.777 59.981 58.200 0.006 0.000 0.981 32 S CB -0.174 63.030 63.200 0.007 0.000 0.818 32 S HN 0.323 nan 8.310 nan 0.000 0.472 33 V N 1.514 121.433 119.914 0.008 0.000 2.287 33 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 33 V C 2.543 178.642 176.094 0.009 0.000 1.053 33 V CA 1.929 64.234 62.300 0.009 0.000 1.027 33 V CB -0.764 31.065 31.823 0.011 0.000 0.646 33 V HN 0.447 nan 8.190 nan 0.000 0.447 34 V N 0.198 120.116 119.914 0.006 0.000 2.343 34 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 34 V C 2.435 178.534 176.094 0.008 0.000 1.051 34 V CA 2.332 64.635 62.300 0.006 0.000 1.036 34 V CB -0.670 31.152 31.823 -0.001 0.000 0.654 34 V HN 0.646 nan 8.190 nan 0.000 0.451 35 D N -0.152 120.251 120.400 0.005 0.000 2.092 35 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 35 D C 2.456 178.761 176.300 0.008 0.000 0.994 35 D CA 1.913 55.915 54.000 0.005 0.000 0.828 35 D CB -0.074 40.727 40.800 0.002 0.000 0.963 35 D HN 0.385 nan 8.370 nan 0.000 0.450 36 S N -0.660 115.044 115.700 0.008 0.000 2.392 36 S HA -0.154 4.316 4.470 -0.000 0.000 0.232 36 S C 1.829 176.436 174.600 0.011 0.000 1.041 36 S CA 1.985 60.190 58.200 0.009 0.000 1.026 36 S CB -0.140 63.065 63.200 0.008 0.000 0.845 36 S HN 0.210 nan 8.310 nan 0.000 0.465 37 S N 0.157 115.866 115.700 0.013 0.000 2.540 37 S HA 0.215 4.685 4.470 -0.000 0.000 0.218 37 S C 1.550 176.165 174.600 0.024 0.000 0.977 37 S CA 0.464 58.675 58.200 0.017 0.000 0.918 37 S CB 0.102 63.312 63.200 0.017 0.000 0.806 37 S HN 0.563 nan 8.310 nan 0.000 0.496 38 S N 2.556 118.270 115.700 0.023 0.000 2.390 38 S HA -0.304 4.166 4.470 -0.000 0.000 0.234 38 S C 1.881 176.505 174.600 0.039 0.000 1.063 38 S CA 1.976 60.195 58.200 0.031 0.000 1.108 38 S CB -0.286 62.926 63.200 0.019 0.000 0.975 38 S HN 0.694 nan 8.310 nan 0.000 0.442 39 E N 0.009 120.226 120.200 0.028 0.000 2.047 39 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 39 E C 2.144 178.766 176.600 0.037 0.000 0.987 39 E CA 1.052 57.469 56.400 0.028 0.000 0.799 39 E CB -0.099 29.612 29.700 0.017 0.000 0.752 39 E HN 0.517 nan 8.360 nan 0.000 0.449 40 K N 0.062 120.481 120.400 0.032 0.000 2.209 40 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 40 K C 1.656 178.282 176.600 0.044 0.000 1.048 40 K CA 0.671 56.977 56.287 0.032 0.000 0.940 40 K CB 0.009 32.523 32.500 0.024 0.000 0.729 40 K HN 0.225 nan 8.250 nan 0.000 0.451 41 L N 0.271 121.528 121.223 0.055 0.000 2.653 41 L HA 0.147 4.487 4.340 -0.000 0.000 0.232 41 L C 0.753 177.715 176.870 0.154 0.000 1.169 41 L CA -0.100 54.783 54.840 0.072 0.000 0.951 41 L CB 0.069 42.165 42.059 0.062 0.000 1.181 41 L HN 0.323 nan 8.230 nan 0.000 0.460 42 G N 0.168 109.054 108.800 0.143 0.000 2.179 42 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 42 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 42 G C 0.778 175.771 174.900 0.156 0.000 1.010 42 G CA 0.252 45.468 45.100 0.194 0.000 0.736 42 G HN 0.788 nan 8.290 nan 0.000 0.513 43 G N -2.125 106.738 108.800 0.105 0.000 2.467 43 G HA2 0.379 4.339 3.960 -0.000 0.000 0.242 43 G HA3 0.379 4.339 3.960 -0.000 0.000 0.242 43 G C 0.309 175.245 174.900 0.060 0.000 1.127 43 G CA 0.848 45.969 45.100 0.035 0.000 0.924 43 G HN 2.225 nan 8.290 nan 0.000 0.499 44 A N 0.200 123.096 122.820 0.127 0.000 2.312 44 A HA 0.911 5.231 4.320 -0.000 0.000 0.326 44 A C 0.258 177.874 177.584 0.053 0.000 1.172 44 A CA -0.309 51.810 52.037 0.136 0.000 0.821 44 A CB 1.257 20.356 19.000 0.165 0.000 1.166 44 A HN 0.419 nan 8.150 nan 0.000 0.493 45 K N 1.193 121.610 120.400 0.028 0.000 2.523 45 K HA 0.412 4.732 4.320 -0.000 0.000 0.257 45 K C -1.362 175.223 176.600 -0.025 0.000 0.932 45 K CA -0.796 55.489 56.287 -0.002 0.000 0.812 45 K CB 2.420 34.914 32.500 -0.011 0.000 1.326 45 K HN 0.450 nan 8.250 nan 0.000 0.433 46 V N 2.953 122.845 119.914 -0.036 0.000 2.529 46 V HA -0.021 4.099 4.120 -0.000 0.000 0.292 46 V C 1.097 177.146 176.094 -0.075 0.000 1.028 46 V CA 0.171 62.430 62.300 -0.068 0.000 1.074 46 V CB 0.750 32.539 31.823 -0.056 0.000 0.958 46 V HN 0.708 nan 8.190 nan 0.000 0.481 47 V N 1.678 121.523 119.914 -0.115 0.000 3.477 47 V HA 0.839 4.959 4.120 -0.000 0.000 0.297 47 V C 0.369 176.389 176.094 -0.124 0.000 1.433 47 V CA 0.497 62.736 62.300 -0.102 0.000 1.052 47 V CB 0.152 31.917 31.823 -0.096 0.000 0.895 47 V HN 1.032 nan 8.190 nan 0.000 0.438 48 A N 0.473 123.184 122.820 -0.182 0.000 2.582 48 A HA 0.779 5.099 4.320 -0.000 0.000 0.297 48 A C -0.317 177.182 177.584 -0.141 0.000 1.059 48 A CA 0.239 52.179 52.037 -0.161 0.000 0.705 48 A CB 1.299 20.134 19.000 -0.275 0.000 1.279 48 A HN 0.919 nan 8.150 nan 0.000 0.404 49 T N -1.108 113.482 114.554 0.060 0.000 2.888 49 T HA 1.016 5.366 4.350 -0.000 0.000 0.288 49 T C -0.253 174.676 174.700 0.381 0.000 1.063 49 T CA -0.156 62.059 62.100 0.193 0.000 1.010 49 T CB 1.806 70.743 68.868 0.114 0.000 1.214 49 T HN 2.499 nan 8.240 nan 0.000 0.533 50 A N 0.366 123.419 122.820 0.389 0.000 2.612 50 A HA 0.732 5.052 4.320 -0.000 0.000 0.293 50 A C -1.471 176.180 177.584 0.112 0.000 1.075 50 A CA -0.764 51.403 52.037 0.216 0.000 0.680 50 A CB 1.645 20.706 19.000 0.101 0.000 1.279 50 A HN 1.020 nan 8.150 nan 0.000 0.411 51 V N 1.180 121.121 119.914 0.044 0.000 2.604 51 V HA 0.730 4.850 4.120 -0.000 0.000 0.305 51 V C -0.170 175.916 176.094 -0.014 0.000 1.043 51 V CA -0.273 62.041 62.300 0.023 0.000 0.888 51 V CB 1.496 33.334 31.823 0.025 0.000 0.995 51 V HN 1.499 nan 8.190 nan 0.000 0.429 52 V N 3.194 123.095 119.914 -0.022 0.000 3.102 52 V HA 0.832 4.952 4.120 -0.000 0.000 0.312 52 V C -2.839 173.242 176.094 -0.022 0.000 1.135 52 V CA -2.393 59.884 62.300 -0.037 0.000 1.022 52 V CB 2.332 34.115 31.823 -0.067 0.000 1.056 52 V HN 0.652 nan 8.190 nan 0.000 0.436 53 P HA 0.332 nan 4.420 nan 0.000 0.293 53 P C -0.854 176.436 177.300 -0.017 0.000 1.304 53 P CA -0.296 62.794 63.100 -0.016 0.000 0.767 53 P CB 0.507 32.197 31.700 -0.016 0.000 1.247 54 D N 0.769 121.162 120.400 -0.012 0.000 2.619 54 D HA 0.127 4.767 4.640 -0.000 0.000 0.224 54 D C -0.276 176.015 176.300 -0.015 0.000 1.133 54 D CA 0.542 54.535 54.000 -0.011 0.000 1.017 54 D CB -0.025 40.772 40.800 -0.006 0.000 1.077 54 D HN 0.343 nan 8.370 nan 0.000 0.503 55 E N 0.426 120.614 120.200 -0.021 0.000 2.260 55 E HA 0.096 4.446 4.350 -0.000 0.000 0.266 55 E C 1.514 178.097 176.600 -0.028 0.000 0.887 55 E CA -0.524 55.862 56.400 -0.023 0.000 0.777 55 E CB 2.374 32.060 29.700 -0.025 0.000 1.205 55 E HN -0.031 nan 8.360 nan 0.000 0.414 56 V N 0.796 120.695 119.914 -0.026 0.000 2.250 56 V HA -0.322 3.797 4.120 -0.000 0.000 0.250 56 V C 1.711 177.784 176.094 -0.034 0.000 1.060 56 V CA 1.536 63.820 62.300 -0.027 0.000 1.030 56 V CB -0.429 31.380 31.823 -0.024 0.000 0.643 56 V HN 0.566 nan 8.190 nan 0.000 0.445 57 E N 0.497 120.678 120.200 -0.033 0.000 2.070 57 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 57 E C 2.422 178.991 176.600 -0.051 0.000 1.004 57 E CA 1.589 57.967 56.400 -0.037 0.000 0.805 57 E CB -0.506 29.174 29.700 -0.032 0.000 0.744 57 E HN 0.589 nan 8.360 nan 0.000 0.451 58 R N 0.351 120.819 120.500 -0.054 0.000 2.081 58 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 58 R C 2.606 178.848 176.300 -0.095 0.000 1.131 58 R CA 0.701 56.757 56.100 -0.073 0.000 0.960 58 R CB -0.823 29.438 30.300 -0.064 0.000 0.856 58 R HN 0.293 nan 8.270 nan 0.000 0.436 59 I N 1.114 121.638 120.570 -0.077 0.000 2.179 59 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 59 I C 2.400 178.465 176.117 -0.086 0.000 1.088 59 I CA 1.466 62.718 61.300 -0.081 0.000 1.357 59 I CB -0.293 37.679 38.000 -0.048 0.000 1.051 59 I HN 0.142 nan 8.210 nan 0.000 0.409 60 K N 0.532 120.894 120.400 -0.064 0.000 2.063 60 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 60 K C 1.753 178.308 176.600 -0.075 0.000 1.048 60 K CA 1.666 57.921 56.287 -0.055 0.000 0.928 60 K CB -0.259 32.218 32.500 -0.039 0.000 0.713 60 K HN 0.317 nan 8.250 nan 0.000 0.442 61 D N 0.939 121.284 120.400 -0.092 0.000 2.104 61 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 61 D C 1.892 178.088 176.300 -0.173 0.000 0.994 61 D CA 1.029 54.965 54.000 -0.107 0.000 0.830 61 D CB -0.110 40.630 40.800 -0.100 0.000 0.959 61 D HN 0.102 nan 8.370 nan 0.000 0.452 62 I N 0.742 121.154 120.570 -0.264 0.000 2.394 62 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 62 I C 2.530 178.383 176.117 -0.440 0.000 1.136 62 I CA 0.594 61.590 61.300 -0.508 0.000 1.425 62 I CB -0.942 36.631 38.000 -0.712 0.000 1.079 62 I HN 0.053 nan 8.210 nan 0.000 0.425 63 L N -0.090 121.011 121.223 -0.202 0.000 2.072 63 L HA -0.196 4.144 4.340 -0.000 0.000 0.205 63 L C 2.657 179.535 176.870 0.014 0.000 1.079 63 L CA 1.203 56.025 54.840 -0.030 0.000 0.752 63 L CB -0.477 41.582 42.059 -0.001 0.000 0.906 63 L HN 0.260 nan 8.230 nan 0.000 0.436 64 Q N 0.002 119.784 119.800 -0.031 0.000 2.050 64 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 64 Q C 2.278 178.288 176.000 0.016 0.000 0.980 64 Q CA 1.778 57.579 55.803 -0.004 0.000 0.840 64 Q CB -0.012 28.713 28.738 -0.022 0.000 0.898 64 Q HN 0.301 nan 8.270 nan 0.000 0.424 65 K N -0.389 119.994 120.400 -0.028 0.000 2.057 65 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 65 K C 1.687 178.373 176.600 0.144 0.000 1.050 65 K CA 1.216 57.508 56.287 0.008 0.000 0.935 65 K CB -0.085 32.374 32.500 -0.069 0.000 0.715 65 K HN 0.234 nan 8.250 nan 0.000 0.439 66 W N 1.393 122.697 121.300 0.006 0.000 2.374 66 W HA -0.042 4.618 4.660 -0.000 0.000 0.288 66 W C 2.384 178.908 176.519 0.009 0.000 1.218 66 W CA 0.759 58.109 57.345 0.008 0.000 1.245 66 W CB -0.884 28.581 29.460 0.009 0.000 1.126 66 W HN 0.145 nan 8.180 nan 0.000 0.545 67 S N -0.129 115.709 115.700 0.230 0.000 2.348 67 S HA -0.117 4.353 4.470 -0.000 0.000 0.219 67 S C 1.312 175.968 174.600 0.094 0.000 1.033 67 S CA 1.501 59.781 58.200 0.133 0.000 0.974 67 S CB -0.216 63.043 63.200 0.098 0.000 0.868 67 S HN 0.101 nan 8.310 nan 0.000 0.459 68 D N 0.498 120.947 120.400 0.082 0.000 2.183 68 D HA 0.056 4.696 4.640 -0.000 0.000 0.205 68 D C 1.825 178.160 176.300 0.058 0.000 0.962 68 D CA 0.679 54.712 54.000 0.056 0.000 0.849 68 D CB -0.089 40.734 40.800 0.039 0.000 0.978 68 D HN 0.248 nan 8.370 nan 0.000 0.488 69 V N 0.682 120.641 119.914 0.076 0.000 2.743 69 V HA -0.002 4.118 4.120 -0.000 0.000 0.237 69 V C 1.453 177.596 176.094 0.083 0.000 1.113 69 V CA 0.815 63.158 62.300 0.070 0.000 1.141 69 V CB 0.028 31.890 31.823 0.066 0.000 0.873 69 V HN -0.032 nan 8.190 nan 0.000 0.486 70 D N 0.093 120.567 120.400 0.124 0.000 2.347 70 D HA 0.001 4.641 4.640 -0.000 0.000 0.213 70 D C 0.395 176.731 176.300 0.059 0.000 0.985 70 D CA 0.275 54.336 54.000 0.102 0.000 0.879 70 D CB 0.030 40.920 40.800 0.151 0.000 0.919 70 D HN 0.558 nan 8.370 nan 0.000 0.526 71 E N 0.694 120.935 120.200 0.069 0.000 2.252 71 E HA -0.188 4.162 4.350 -0.000 0.000 0.218 71 E C -0.029 176.587 176.600 0.027 0.000 1.253 71 E CA 0.137 56.566 56.400 0.048 0.000 0.705 71 E CB -0.817 28.905 29.700 0.036 0.000 1.172 71 E HN 0.273 nan 8.360 nan 0.000 0.369 72 M N 0.472 120.083 119.600 0.019 0.000 2.240 72 M HA 0.041 4.521 4.480 -0.000 0.000 0.333 72 M C 1.304 177.605 176.300 0.001 0.000 1.110 72 M CA 0.563 55.841 55.300 -0.036 0.000 1.173 72 M CB 0.283 32.813 32.600 -0.115 0.000 1.458 72 M HN 0.030 nan 8.290 nan 0.000 0.458 73 D N 0.856 121.257 120.400 0.002 0.000 2.327 73 D HA 0.144 4.784 4.640 -0.000 0.000 0.205 73 D C -0.186 176.102 176.300 -0.020 0.000 0.989 73 D CA 0.640 54.651 54.000 0.019 0.000 0.873 73 D CB 0.635 41.493 40.800 0.097 0.000 0.955 73 D HN 0.225 nan 8.370 nan 0.000 0.515 74 L N 1.167 122.371 121.223 -0.032 0.000 2.596 74 L HA 0.373 4.713 4.340 -0.000 0.000 0.265 74 L C -1.680 175.167 176.870 -0.038 0.000 0.962 74 L CA -0.383 54.436 54.840 -0.035 0.000 0.891 74 L CB 1.591 43.621 42.059 -0.047 0.000 1.248 74 L HN -0.229 nan 8.230 nan 0.000 0.410 75 I N 5.748 126.325 120.570 0.012 0.000 2.354 75 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 75 I C -0.676 175.482 176.117 0.068 0.000 0.989 75 I CA -0.561 60.774 61.300 0.059 0.000 1.188 75 I CB 1.532 39.645 38.000 0.189 0.000 1.342 75 I HN 0.444 nan 8.210 nan 0.000 0.457 76 L N 6.146 127.407 121.223 0.064 0.000 2.287 76 L HA 0.425 4.765 4.340 -0.000 0.000 0.287 76 L C 0.430 177.360 176.870 0.100 0.000 1.022 76 L CA -0.624 54.255 54.840 0.065 0.000 0.814 76 L CB 1.660 43.742 42.059 0.038 0.000 1.217 76 L HN 0.607 nan 8.230 nan 0.000 0.420 77 T N 1.517 116.127 114.554 0.093 0.000 2.913 77 T HA 0.679 5.029 4.350 -0.000 0.000 0.287 77 T C -0.340 174.399 174.700 0.064 0.000 1.008 77 T CA -0.670 61.484 62.100 0.089 0.000 1.067 77 T CB 1.196 70.106 68.868 0.070 0.000 0.996 77 T HN 0.381 nan 8.240 nan 0.000 0.513 78 L N 2.319 123.578 121.223 0.060 0.000 2.372 78 L HA 0.695 5.035 4.340 -0.000 0.000 0.274 78 L C 0.683 177.577 176.870 0.039 0.000 0.988 78 L CA -0.660 54.208 54.840 0.047 0.000 0.833 78 L CB 1.154 43.240 42.059 0.046 0.000 1.236 78 L HN 1.314 nan 8.230 nan 0.000 0.410 79 G N 1.158 109.979 108.800 0.035 0.000 2.662 79 G HA2 0.283 4.243 3.960 -0.000 0.000 0.686 79 G HA3 0.283 4.243 3.960 -0.000 0.000 0.686 79 G C 0.404 175.321 174.900 0.028 0.000 1.271 79 G CA -0.219 44.900 45.100 0.030 0.000 0.816 79 G HN 1.351 nan 8.290 nan 0.000 0.608 80 G N -1.630 107.186 108.800 0.026 0.000 2.147 80 G HA2 0.223 4.183 3.960 -0.000 0.000 0.244 80 G HA3 0.223 4.183 3.960 -0.000 0.000 0.244 80 G C 0.918 175.832 174.900 0.024 0.000 1.005 80 G CA 1.276 46.389 45.100 0.021 0.000 0.713 80 G HN 2.578 nan 8.290 nan 0.000 0.515 81 A N -0.634 122.209 122.820 0.038 0.000 2.676 81 A HA 0.784 5.104 4.320 -0.000 0.000 0.297 81 A C 1.118 178.750 177.584 0.080 0.000 1.132 81 A CA 1.096 53.159 52.037 0.043 0.000 0.972 81 A CB 0.138 19.164 19.000 0.042 0.000 1.197 81 A HN 1.623 nan 8.150 nan 0.000 0.524 82 G N -1.759 107.102 108.800 0.103 0.000 3.107 82 G HA2 0.501 4.461 3.960 -0.000 0.000 0.232 82 G HA3 0.501 4.461 3.960 -0.000 0.000 0.232 82 G C -0.009 175.045 174.900 0.258 0.000 1.339 82 G CA -0.370 44.859 45.100 0.215 0.000 1.033 82 G HN 0.012 nan 8.290 nan 0.000 0.567 83 F N 0.718 120.671 119.950 0.005 0.000 2.743 83 F HA 0.212 4.739 4.527 -0.000 0.000 0.297 83 F C 1.949 177.749 175.800 0.000 0.000 1.131 83 F CA -0.166 57.837 58.000 0.005 0.000 1.426 83 F CB -0.371 38.635 39.000 0.009 0.000 1.116 83 F HN 0.047 nan 8.300 nan 0.000 0.583 84 T N 3.378 118.025 114.554 0.155 0.000 2.946 84 T HA -0.039 4.311 4.350 -0.000 0.000 0.312 84 T C -1.198 173.526 174.700 0.040 0.000 1.066 84 T CA -0.716 61.431 62.100 0.079 0.000 1.138 84 T CB 0.618 69.517 68.868 0.052 0.000 1.014 84 T HN -0.040 nan 8.240 nan 0.000 0.544 85 P HA -0.118 nan 4.420 nan 0.000 0.217 85 P C 1.430 178.728 177.300 -0.002 0.000 1.148 85 P CA 1.025 64.129 63.100 0.007 0.000 0.828 85 P CB 0.202 31.907 31.700 0.008 0.000 0.783 86 R N -0.804 119.698 120.500 0.003 0.000 2.246 86 R HA 0.047 4.387 4.340 -0.000 0.000 0.199 86 R C 0.079 176.376 176.300 -0.004 0.000 0.984 86 R CA 0.352 56.451 56.100 -0.002 0.000 1.015 86 R CB -0.756 29.544 30.300 0.000 0.000 0.930 86 R HN 0.253 nan 8.270 nan 0.000 0.475 87 D N 1.785 122.186 120.400 0.002 0.000 2.383 87 D HA -0.029 4.611 4.640 -0.000 0.000 0.275 87 D C 1.096 177.387 176.300 -0.015 0.000 1.344 87 D CA 0.421 54.422 54.000 0.002 0.000 0.984 87 D CB 0.796 41.607 40.800 0.018 0.000 1.104 87 D HN 0.021 nan 8.370 nan 0.000 0.524 88 V N -0.060 119.846 119.914 -0.013 0.000 3.337 88 V HA 0.036 4.156 4.120 -0.000 0.000 0.307 88 V C 1.676 177.762 176.094 -0.015 0.000 1.505 88 V CA -0.264 62.024 62.300 -0.020 0.000 1.072 88 V CB 0.306 32.116 31.823 -0.021 0.000 0.929 88 V HN 0.243 nan 8.190 nan 0.000 0.455 89 T N 2.455 117.005 114.554 -0.006 0.000 2.653 89 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 89 T C -0.221 174.478 174.700 -0.001 0.000 1.035 89 T CA 2.939 65.038 62.100 -0.001 0.000 1.154 89 T CB -1.244 67.631 68.868 0.011 0.000 0.862 89 T HN 0.540 nan 8.240 nan 0.000 0.441 90 P HA 0.028 nan 4.420 nan 0.000 0.219 90 P C 1.264 178.558 177.300 -0.009 0.000 1.150 90 P CA 0.949 64.048 63.100 -0.003 0.000 0.814 90 P CB -0.014 31.682 31.700 -0.007 0.000 0.787 91 E N -0.061 120.128 120.200 -0.017 0.000 2.072 91 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 91 E C 2.150 178.742 176.600 -0.015 0.000 0.985 91 E CA 1.424 57.813 56.400 -0.019 0.000 0.801 91 E CB -1.314 28.371 29.700 -0.026 0.000 0.750 91 E HN 0.113 nan 8.360 nan 0.000 0.452 92 A N 0.324 123.135 122.820 -0.014 0.000 1.877 92 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 92 A C 2.384 179.963 177.584 -0.008 0.000 1.186 92 A CA 2.187 54.216 52.037 -0.015 0.000 0.620 92 A CB -1.135 17.854 19.000 -0.018 0.000 0.822 92 A HN 0.286 nan 8.150 nan 0.000 0.443 93 T N -0.082 114.471 114.554 -0.002 0.000 2.684 93 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 93 T C 1.932 176.635 174.700 0.005 0.000 1.036 93 T CA 1.852 63.956 62.100 0.007 0.000 1.148 93 T CB -0.230 68.646 68.868 0.014 0.000 0.863 93 T HN 0.535 nan 8.240 nan 0.000 0.436 94 K N 0.771 121.171 120.400 0.001 0.000 2.152 94 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 94 K C 2.255 178.854 176.600 -0.001 0.000 1.048 94 K CA 1.084 57.371 56.287 -0.000 0.000 0.933 94 K CB -0.024 32.473 32.500 -0.004 0.000 0.721 94 K HN 0.269 nan 8.250 nan 0.000 0.447 95 K N 0.190 120.588 120.400 -0.004 0.000 2.365 95 K HA -0.068 4.252 4.320 -0.000 0.000 0.199 95 K C 1.820 178.419 176.600 -0.003 0.000 1.045 95 K CA 1.122 57.406 56.287 -0.005 0.000 0.962 95 K CB 0.339 32.833 32.500 -0.009 0.000 0.759 95 K HN 0.140 nan 8.250 nan 0.000 0.469 96 V N -0.991 118.923 119.914 0.001 0.000 3.523 96 V HA 0.190 4.310 4.120 -0.000 0.000 0.255 96 V C 0.803 176.903 176.094 0.010 0.000 1.226 96 V CA -0.399 61.904 62.300 0.005 0.000 1.092 96 V CB -0.391 31.436 31.823 0.006 0.000 0.817 96 V HN 0.151 nan 8.190 nan 0.000 0.458 97 I N -0.715 119.861 120.570 0.011 0.000 2.720 97 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 97 I C 0.967 177.089 176.117 0.008 0.000 1.090 97 I CA 0.023 61.330 61.300 0.012 0.000 1.384 97 I CB 1.068 39.075 38.000 0.012 0.000 1.420 97 I HN 0.043 nan 8.210 nan 0.000 0.575 98 E N 2.807 123.012 120.200 0.007 0.000 2.372 98 E HA 0.227 4.577 4.350 -0.000 0.000 0.201 98 E C -0.312 176.290 176.600 0.003 0.000 0.938 98 E CA 0.122 56.525 56.400 0.005 0.000 0.944 98 E CB 0.534 30.237 29.700 0.005 0.000 0.937 98 E HN 0.571 nan 8.360 nan 0.000 0.495 99 R N 1.447 121.948 120.500 0.002 0.000 2.500 99 R HA 0.287 4.627 4.340 -0.000 0.000 0.299 99 R C -0.941 175.359 176.300 0.001 0.000 1.038 99 R CA -0.276 55.824 56.100 -0.000 0.000 0.903 99 R CB 1.914 32.211 30.300 -0.004 0.000 1.177 99 R HN 0.019 nan 8.270 nan 0.000 0.455 100 E N 1.105 121.306 120.200 0.003 0.000 2.392 100 E HA 0.092 4.442 4.350 -0.000 0.000 0.259 100 E C 0.078 176.681 176.600 0.004 0.000 1.108 100 E CA 0.157 56.561 56.400 0.006 0.000 0.916 100 E CB 0.856 30.561 29.700 0.010 0.000 0.989 100 E HN 0.514 nan 8.360 nan 0.000 0.432 101 T N -1.297 113.263 114.554 0.009 0.000 3.542 101 T HA 0.224 4.574 4.350 -0.000 0.000 0.276 101 T C -2.186 172.527 174.700 0.023 0.000 1.412 101 T CA -1.460 60.644 62.100 0.007 0.000 1.664 101 T CB 0.739 69.608 68.868 0.001 0.000 0.863 101 T HN 0.198 nan 8.240 nan 0.000 0.661 102 P HA -0.013 nan 4.420 nan 0.000 0.222 102 P C 1.850 179.200 177.300 0.084 0.000 1.147 102 P CA 0.844 63.978 63.100 0.058 0.000 0.790 102 P CB -0.303 31.429 31.700 0.054 0.000 0.780 103 G N 0.772 109.597 108.800 0.043 0.000 2.422 103 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 103 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 103 G C 1.593 176.549 174.900 0.093 0.000 1.146 103 G CA 0.439 45.562 45.100 0.039 0.000 0.769 103 G HN 0.258 nan 8.290 nan 0.000 0.547 104 L N -0.114 121.149 121.223 0.067 0.000 2.141 104 L HA 0.066 4.406 4.340 -0.000 0.000 0.209 104 L C 2.752 179.675 176.870 0.089 0.000 1.094 104 L CA 0.369 55.249 54.840 0.067 0.000 0.763 104 L CB -0.417 41.664 42.059 0.037 0.000 0.908 104 L HN 0.177 nan 8.230 nan 0.000 0.437 105 L N -1.364 119.919 121.223 0.100 0.000 2.131 105 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 105 L C 2.543 179.479 176.870 0.109 0.000 1.087 105 L CA 1.084 55.977 54.840 0.089 0.000 0.767 105 L CB -0.515 41.589 42.059 0.075 0.000 0.917 105 L HN 0.141 nan 8.230 nan 0.000 0.441 106 F N 0.681 120.638 119.950 0.012 0.000 2.051 106 F HA -0.222 4.305 4.527 -0.000 0.000 0.296 106 F C 2.374 178.181 175.800 0.011 0.000 1.122 106 F CA 1.657 59.664 58.000 0.011 0.000 1.201 106 F CB -0.105 38.900 39.000 0.008 0.000 0.978 106 F HN -0.290 nan 8.300 nan 0.000 0.472 107 V N 1.053 121.187 119.914 0.367 0.000 2.255 107 V HA -0.397 3.723 4.120 -0.000 0.000 0.247 107 V C 2.422 178.567 176.094 0.084 0.000 1.051 107 V CA 2.412 64.846 62.300 0.223 0.000 1.018 107 V CB -0.687 31.234 31.823 0.164 0.000 0.641 107 V HN 0.420 nan 8.190 nan 0.000 0.445 108 M N -1.435 118.203 119.600 0.063 0.000 2.144 108 M HA -0.281 4.199 4.480 -0.000 0.000 0.260 108 M C 2.238 178.536 176.300 -0.003 0.000 1.067 108 M CA 2.168 57.486 55.300 0.030 0.000 1.095 108 M CB -0.451 32.168 32.600 0.032 0.000 1.365 108 M HN 0.406 nan 8.290 nan 0.000 0.406 109 M N 0.156 119.732 119.600 -0.039 0.000 2.193 109 M HA -0.131 4.349 4.480 -0.000 0.000 0.265 109 M C 2.074 178.292 176.300 -0.136 0.000 1.071 109 M CA 1.739 56.984 55.300 -0.092 0.000 1.140 109 M CB -0.460 32.060 32.600 -0.133 0.000 1.369 109 M HN 0.226 nan 8.290 nan 0.000 0.423 110 Q N -0.275 119.413 119.800 -0.188 0.000 2.050 110 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 110 Q C 1.646 177.610 176.000 -0.060 0.000 0.980 110 Q CA 1.792 57.496 55.803 -0.164 0.000 0.840 110 Q CB -0.043 28.617 28.738 -0.130 0.000 0.898 110 Q HN 0.471 nan 8.270 nan 0.000 0.424 111 E N 0.294 120.483 120.200 -0.019 0.000 2.072 111 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 111 E C 2.182 178.777 176.600 -0.008 0.000 0.982 111 E CA 1.347 57.746 56.400 -0.001 0.000 0.803 111 E CB -0.196 29.514 29.700 0.017 0.000 0.755 111 E HN 0.479 nan 8.360 nan 0.000 0.453 112 S N 1.104 116.798 115.700 -0.011 0.000 2.419 112 S HA -0.066 4.404 4.470 -0.000 0.000 0.233 112 S C 2.185 176.775 174.600 -0.018 0.000 1.016 112 S CA 0.608 58.805 58.200 -0.005 0.000 0.974 112 S CB -0.513 62.690 63.200 0.005 0.000 0.786 112 S HN 0.136 nan 8.310 nan 0.000 0.492 113 L N 0.846 122.046 121.223 -0.039 0.000 2.201 113 L HA 0.023 4.363 4.340 -0.000 0.000 0.212 113 L C 2.423 179.263 176.870 -0.048 0.000 1.105 113 L CA 1.059 55.866 54.840 -0.055 0.000 0.775 113 L CB -0.353 41.659 42.059 -0.078 0.000 0.913 113 L HN 0.301 nan 8.230 nan 0.000 0.440 114 K N -0.133 120.247 120.400 -0.034 0.000 2.439 114 K HA -0.036 4.284 4.320 -0.000 0.000 0.197 114 K C 1.752 178.340 176.600 -0.019 0.000 1.041 114 K CA 0.870 57.142 56.287 -0.025 0.000 0.970 114 K CB 0.129 32.622 32.500 -0.013 0.000 0.773 114 K HN 0.354 nan 8.250 nan 0.000 0.479 115 I N -0.727 119.835 120.570 -0.014 0.000 3.081 115 I HA -0.032 4.138 4.170 -0.000 0.000 0.274 115 I C 0.701 176.815 176.117 -0.004 0.000 1.178 115 I CA 0.341 61.639 61.300 -0.002 0.000 1.460 115 I CB 0.936 38.943 38.000 0.011 0.000 1.137 115 I HN -0.036 nan 8.210 nan 0.000 0.443 116 T N -0.686 113.855 114.554 -0.021 0.000 3.128 116 T HA 0.220 4.570 4.350 -0.000 0.000 0.363 116 T C -2.504 172.127 174.700 -0.116 0.000 1.610 116 T CA -0.873 61.200 62.100 -0.045 0.000 1.126 116 T CB 1.598 70.508 68.868 0.070 0.000 1.416 116 T HN -0.281 nan 8.240 nan 0.000 0.480 117 P HA 0.222 nan 4.420 nan 0.000 0.229 117 P C 1.178 178.291 177.300 -0.312 0.000 1.160 117 P CA 0.479 63.386 63.100 -0.321 0.000 0.777 117 P CB -0.132 31.307 31.700 -0.435 0.000 0.814 118 F N 0.316 120.230 119.950 -0.060 0.000 2.451 118 F HA -0.025 4.502 4.527 0.000 0.000 0.299 118 F C 2.349 178.108 175.800 -0.068 0.000 1.101 118 F CA 0.436 58.389 58.000 -0.078 0.000 1.436 118 F CB -0.872 38.087 39.000 -0.068 0.000 1.074 118 F HN -0.067 nan 8.300 nan 0.000 0.553 119 A N 1.047 123.916 122.820 0.081 0.000 2.076 119 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 119 A C 2.222 179.820 177.584 0.024 0.000 1.160 119 A CA 1.636 53.699 52.037 0.043 0.000 0.653 119 A CB -0.917 18.089 19.000 0.010 0.000 0.801 119 A HN 0.600 nan 8.150 nan 0.000 0.455 120 M N -1.257 118.341 119.600 -0.002 0.000 2.460 120 M HA 0.069 4.549 4.480 -0.000 0.000 0.263 120 M C 1.052 177.381 176.300 0.048 0.000 1.071 120 M CA 1.507 56.809 55.300 0.002 0.000 1.096 120 M CB -0.447 32.134 32.600 -0.033 0.000 1.408 120 M HN 0.254 nan 8.290 nan 0.000 0.463 121 L N 0.330 121.561 121.223 0.013 0.000 2.492 121 L HA 0.151 4.491 4.340 -0.000 0.000 0.223 121 L C 1.434 178.456 176.870 0.254 0.000 1.132 121 L CA -0.327 54.525 54.840 0.020 0.000 0.850 121 L CB -0.536 41.371 42.059 -0.253 0.000 0.966 121 L HN 0.349 nan 8.230 nan 0.000 0.454 122 S N 1.173 116.964 115.700 0.151 0.000 2.544 122 S HA 0.039 4.509 4.470 -0.000 0.000 0.290 122 S C 1.098 175.787 174.600 0.148 0.000 1.276 122 S CA -0.209 58.072 58.200 0.134 0.000 1.075 122 S CB 0.309 63.555 63.200 0.077 0.000 0.849 122 S HN 0.337 nan 8.310 nan 0.000 0.494 123 R N 3.199 123.772 120.500 0.122 0.000 2.507 123 R HA 0.178 4.518 4.340 -0.000 0.000 0.298 123 R C 0.298 176.620 176.300 0.036 0.000 0.999 123 R CA -0.268 55.868 56.100 0.060 0.000 1.082 123 R CB 0.124 30.420 30.300 -0.006 0.000 1.246 123 R HN 0.492 nan 8.270 nan 0.000 0.553 124 S N 1.739 117.466 115.700 0.045 0.000 2.715 124 S HA 0.020 4.490 4.470 -0.000 0.000 0.318 124 S C 0.339 174.956 174.600 0.028 0.000 1.242 124 S CA 0.137 58.359 58.200 0.035 0.000 1.044 124 S CB 0.425 63.648 63.200 0.038 0.000 0.760 124 S HN 0.457 nan 8.310 nan 0.000 0.501 125 A N 2.323 125.158 122.820 0.024 0.000 2.313 125 A HA 0.950 5.270 4.320 -0.000 0.000 0.323 125 A C -0.156 177.443 177.584 0.026 0.000 1.133 125 A CA -0.207 51.843 52.037 0.022 0.000 0.847 125 A CB 1.456 20.465 19.000 0.014 0.000 1.308 125 A HN 1.293 nan 8.150 nan 0.000 0.475 126 A N -0.954 121.881 122.820 0.025 0.000 2.604 126 A HA 0.915 5.235 4.320 -0.000 0.000 0.295 126 A C -0.205 177.391 177.584 0.019 0.000 1.067 126 A CA 0.128 52.179 52.037 0.024 0.000 0.683 126 A CB 1.085 20.101 19.000 0.027 0.000 1.281 126 A HN 2.644 nan 8.150 nan 0.000 0.407 127 G N -0.674 108.136 108.800 0.016 0.000 2.325 127 G HA2 0.524 4.484 3.960 -0.000 0.000 0.295 127 G HA3 0.524 4.484 3.960 -0.000 0.000 0.295 127 G C -1.866 173.040 174.900 0.009 0.000 1.274 127 G CA -0.402 44.704 45.100 0.010 0.000 0.857 127 G HN 0.957 nan 8.290 nan 0.000 0.499 128 I N 0.671 121.244 120.570 0.005 0.000 2.406 128 I HA 0.575 4.745 4.170 -0.000 0.000 0.290 128 I C 0.089 176.212 176.117 0.010 0.000 0.999 128 I CA -0.727 60.575 61.300 0.004 0.000 1.124 128 I CB 2.132 40.128 38.000 -0.006 0.000 1.289 128 I HN 0.485 nan 8.210 nan 0.000 0.441 129 R N 4.997 125.507 120.500 0.017 0.000 2.409 129 R HA 0.608 4.948 4.340 -0.000 0.000 0.313 129 R C 0.513 176.826 176.300 0.022 0.000 0.953 129 R CA 0.356 56.468 56.100 0.020 0.000 0.849 129 R CB 1.371 31.688 30.300 0.028 0.000 1.171 129 R HN 0.887 nan 8.270 nan 0.000 0.458 130 G N 2.583 111.394 108.800 0.017 0.000 2.601 130 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.306 130 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.306 130 G C -0.004 174.905 174.900 0.014 0.000 1.172 130 G CA 0.481 45.592 45.100 0.017 0.000 0.966 130 G HN 0.638 nan 8.290 nan 0.000 0.542 131 S N 0.673 116.384 115.700 0.019 0.000 2.624 131 S HA 0.542 5.012 4.470 -0.000 0.000 0.246 131 S C -0.098 174.511 174.600 0.014 0.000 1.072 131 S CA 0.589 58.797 58.200 0.014 0.000 1.045 131 S CB 1.063 64.275 63.200 0.020 0.000 0.851 131 S HN 0.802 nan 8.310 nan 0.000 0.480 132 T N 3.021 117.586 114.554 0.018 0.000 2.770 132 T HA 0.471 4.821 4.350 -0.000 0.000 0.283 132 T C -0.624 174.083 174.700 0.012 0.000 0.988 132 T CA -0.465 61.648 62.100 0.022 0.000 0.957 132 T CB 1.354 70.252 68.868 0.050 0.000 0.930 132 T HN 0.218 nan 8.240 nan 0.000 0.443 133 L N 5.483 126.703 121.223 -0.006 0.000 2.305 133 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 133 L C -0.916 175.961 176.870 0.012 0.000 1.085 133 L CA -0.192 54.642 54.840 -0.010 0.000 0.813 133 L CB 0.086 42.122 42.059 -0.039 0.000 1.157 133 L HN 0.590 nan 8.230 nan 0.000 0.436 134 I N 6.537 127.120 120.570 0.022 0.000 2.465 134 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 134 I C -0.754 175.383 176.117 0.033 0.000 1.014 134 I CA -0.499 60.826 61.300 0.041 0.000 1.093 134 I CB 1.738 39.769 38.000 0.053 0.000 1.267 134 I HN 0.488 nan 8.210 nan 0.000 0.431 135 I N 5.135 125.728 120.570 0.038 0.000 2.512 135 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 135 I C -0.817 175.325 176.117 0.041 0.000 1.069 135 I CA -0.768 60.552 61.300 0.033 0.000 1.056 135 I CB 1.968 39.983 38.000 0.025 0.000 1.229 135 I HN 0.466 nan 8.210 nan 0.000 0.429 136 N N 7.611 126.333 118.700 0.038 0.000 2.458 136 N HA 0.534 5.274 4.740 -0.000 0.000 0.270 136 N C -0.731 174.802 175.510 0.038 0.000 1.102 136 N CA 0.093 53.167 53.050 0.039 0.000 0.967 136 N CB 1.223 39.731 38.487 0.034 0.000 1.078 136 N HN 0.508 nan 8.380 nan 0.000 0.471 137 M N 1.815 121.439 119.600 0.040 0.000 2.690 137 M HA 0.506 4.986 4.480 -0.000 0.000 0.302 137 M C -2.376 173.946 176.300 0.038 0.000 1.234 137 M CA -1.922 53.400 55.300 0.037 0.000 0.853 137 M CB 2.385 35.006 32.600 0.035 0.000 1.748 137 M HN 0.172 nan 8.290 nan 0.000 0.469 138 P HA 0.187 nan 4.420 nan 0.000 0.274 138 P C 0.418 177.737 177.300 0.032 0.000 1.256 138 P CA -0.234 62.889 63.100 0.037 0.000 0.795 138 P CB 0.395 32.117 31.700 0.037 0.000 1.038 139 G N 0.074 108.891 108.800 0.029 0.000 2.448 139 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 139 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 139 G C 0.385 175.297 174.900 0.019 0.000 1.135 139 G CA 0.040 45.154 45.100 0.024 0.000 0.784 139 G HN 0.511 nan 8.290 nan 0.000 0.543 140 N N 1.543 120.253 118.700 0.017 0.000 2.412 140 N HA 0.040 4.780 4.740 -0.000 0.000 0.254 140 N C -1.756 173.763 175.510 0.016 0.000 1.232 140 N CA -0.689 52.368 53.050 0.013 0.000 0.880 140 N CB 1.193 39.687 38.487 0.012 0.000 1.076 140 N HN 0.033 nan 8.380 nan 0.000 0.458 141 P HA -0.062 nan 4.420 nan 0.000 0.217 141 P C 0.703 178.012 177.300 0.015 0.000 1.150 141 P CA 1.141 64.249 63.100 0.015 0.000 0.832 141 P CB 0.317 32.025 31.700 0.012 0.000 0.787 142 N N -0.301 118.407 118.700 0.014 0.000 2.396 142 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 142 N C 1.690 177.211 175.510 0.018 0.000 1.028 142 N CA 1.171 54.230 53.050 0.015 0.000 0.893 142 N CB -0.657 37.839 38.487 0.014 0.000 0.967 142 N HN 0.092 nan 8.380 nan 0.000 0.440 143 A N 0.873 123.705 122.820 0.019 0.000 1.873 143 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 143 A C 2.455 180.052 177.584 0.022 0.000 1.186 143 A CA 1.239 53.290 52.037 0.022 0.000 0.616 143 A CB -0.834 18.181 19.000 0.025 0.000 0.823 143 A HN 0.063 nan 8.150 nan 0.000 0.442 144 V N 0.147 120.074 119.914 0.022 0.000 2.250 144 V HA -0.351 3.769 4.120 -0.000 0.000 0.250 144 V C 3.055 179.160 176.094 0.019 0.000 1.060 144 V CA 2.337 64.650 62.300 0.022 0.000 1.030 144 V CB -1.462 30.374 31.823 0.021 0.000 0.643 144 V HN 0.633 nan 8.190 nan 0.000 0.445 145 A N -0.604 122.227 122.820 0.017 0.000 1.902 145 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 145 A C 2.173 179.767 177.584 0.017 0.000 1.181 145 A CA 2.008 54.054 52.037 0.016 0.000 0.623 145 A CB -0.517 18.492 19.000 0.014 0.000 0.818 145 A HN 0.641 nan 8.150 nan 0.000 0.443 146 E N -0.927 119.283 120.200 0.018 0.000 2.077 146 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 146 E C 2.038 178.650 176.600 0.020 0.000 0.989 146 E CA 1.353 57.764 56.400 0.018 0.000 0.800 146 E CB -0.357 29.354 29.700 0.018 0.000 0.746 146 E HN 0.670 nan 8.360 nan 0.000 0.452 147 C N 0.205 119.518 119.300 0.021 0.000 2.429 147 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 147 C C 2.638 177.641 174.990 0.022 0.000 1.262 147 C CA 0.542 59.574 59.018 0.023 0.000 1.733 147 C CB -0.528 27.226 27.740 0.025 0.000 2.010 147 C HN 0.463 nan 8.230 nan 0.000 0.483 148 M N 0.985 120.597 119.600 0.019 0.000 2.132 148 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 148 M C 2.072 178.382 176.300 0.017 0.000 1.065 148 M CA 1.541 56.852 55.300 0.017 0.000 1.122 148 M CB -0.778 31.831 32.600 0.015 0.000 1.365 148 M HN 0.422 nan 8.290 nan 0.000 0.411 149 E N -0.642 119.569 120.200 0.018 0.000 2.085 149 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 149 E C 1.844 178.456 176.600 0.021 0.000 0.994 149 E CA 1.367 57.777 56.400 0.018 0.000 0.801 149 E CB -0.147 29.563 29.700 0.016 0.000 0.743 149 E HN 0.588 nan 8.360 nan 0.000 0.453 150 A N 0.709 123.544 122.820 0.024 0.000 1.902 150 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 150 A C 2.113 179.717 177.584 0.033 0.000 1.181 150 A CA 1.147 53.202 52.037 0.030 0.000 0.623 150 A CB -0.453 18.566 19.000 0.033 0.000 0.818 150 A HN 0.294 nan 8.150 nan 0.000 0.443 151 L N -1.062 120.178 121.223 0.028 0.000 2.446 151 L HA 0.026 4.366 4.340 -0.000 0.000 0.219 151 L C 2.182 179.065 176.870 0.021 0.000 1.116 151 L CA -0.134 54.722 54.840 0.026 0.000 0.844 151 L CB -0.262 41.809 42.059 0.020 0.000 0.970 151 L HN 0.265 nan 8.230 nan 0.000 0.457 152 L N 1.269 122.504 121.223 0.019 0.000 2.079 152 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 152 L C -0.205 176.677 176.870 0.020 0.000 1.081 152 L CA 2.104 56.954 54.840 0.017 0.000 0.752 152 L CB -1.664 40.405 42.059 0.017 0.000 0.896 152 L HN 0.132 nan 8.230 nan 0.000 0.433 153 P HA -0.086 nan 4.420 nan 0.000 0.219 153 P C 0.919 178.238 177.300 0.031 0.000 1.146 153 P CA 1.668 64.782 63.100 0.022 0.000 0.808 153 P CB 0.043 31.756 31.700 0.022 0.000 0.779 154 A N -2.292 120.549 122.820 0.036 0.000 2.419 154 A HA 0.173 4.493 4.320 -0.000 0.000 0.233 154 A C 1.666 179.273 177.584 0.039 0.000 1.217 154 A CA -0.056 52.014 52.037 0.054 0.000 0.944 154 A CB -0.806 18.222 19.000 0.047 0.000 1.025 154 A HN 0.038 nan 8.150 nan 0.000 0.524 155 L N 0.425 121.655 121.223 0.013 0.000 2.141 155 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 155 L C 2.182 179.022 176.870 -0.050 0.000 1.094 155 L CA 2.072 56.898 54.840 -0.023 0.000 0.763 155 L CB -0.390 41.655 42.059 -0.022 0.000 0.908 155 L HN 0.473 nan 8.230 nan 0.000 0.437 156 K N -1.535 118.862 120.400 -0.005 0.000 2.002 156 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 156 K C 2.283 178.903 176.600 0.034 0.000 1.048 156 K CA 1.646 57.936 56.287 0.005 0.000 0.930 156 K CB -0.276 32.261 32.500 0.060 0.000 0.714 156 K HN 0.343 nan 8.250 nan 0.000 0.438 157 H N 0.321 119.368 119.070 -0.038 0.000 2.421 157 H HA 0.004 4.560 4.556 -0.000 0.000 0.298 157 H C 1.621 176.917 175.328 -0.053 0.000 1.087 157 H CA 1.591 57.621 56.048 -0.030 0.000 1.330 157 H CB -0.272 29.481 29.762 -0.016 0.000 1.388 157 H HN 0.383 nan 8.280 nan 0.000 0.526 158 A N 0.282 123.041 122.820 -0.100 0.000 1.883 158 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 158 A C 2.603 180.073 177.584 -0.189 0.000 1.186 158 A CA 1.635 53.576 52.037 -0.161 0.000 0.624 158 A CB -0.874 18.062 19.000 -0.106 0.000 0.822 158 A HN 0.451 nan 8.150 nan 0.000 0.444 159 L N -0.982 120.092 121.223 -0.249 0.000 2.109 159 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 159 L C 2.595 179.289 176.870 -0.294 0.000 1.086 159 L CA 1.578 56.180 54.840 -0.397 0.000 0.760 159 L CB -0.311 41.237 42.059 -0.851 0.000 0.910 159 L HN 0.416 nan 8.230 nan 0.000 0.437 160 K N -0.064 120.236 120.400 -0.165 0.000 2.148 160 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 160 K C 2.081 178.676 176.600 -0.008 0.000 1.050 160 K CA 1.237 57.547 56.287 0.038 0.000 0.942 160 K CB 0.115 32.699 32.500 0.140 0.000 0.724 160 K HN 0.373 nan 8.250 nan 0.000 0.446 161 Q N 0.208 119.942 119.800 -0.109 0.000 2.083 161 Q HA -0.055 4.285 4.340 -0.000 0.000 0.198 161 Q C 2.051 178.007 176.000 -0.073 0.000 0.969 161 Q CA 0.923 56.652 55.803 -0.122 0.000 0.838 161 Q CB 0.099 28.694 28.738 -0.237 0.000 0.900 161 Q HN 0.327 nan 8.270 nan 0.000 0.436 162 I N 1.239 121.761 120.570 -0.080 0.000 2.335 162 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 162 I C 2.339 178.449 176.117 -0.012 0.000 1.129 162 I CA 1.437 62.708 61.300 -0.049 0.000 1.402 162 I CB -0.729 37.235 38.000 -0.060 0.000 1.069 162 I HN 0.267 nan 8.210 nan 0.000 0.424 163 K N 1.090 121.497 120.400 0.012 0.000 2.031 163 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 163 K C 0.941 177.566 176.600 0.042 0.000 1.049 163 K CA 1.565 57.886 56.287 0.057 0.000 0.939 163 K CB 0.170 32.752 32.500 0.137 0.000 0.717 163 K HN 0.390 nan 8.250 nan 0.000 0.438 164 G N -0.068 108.750 108.800 0.031 0.000 3.583 164 G HA2 0.277 4.237 3.960 -0.000 0.000 0.233 164 G HA3 0.277 4.237 3.960 -0.000 0.000 0.233 164 G C -0.896 174.018 174.900 0.023 0.000 3.737 164 G CA -0.100 45.014 45.100 0.023 0.000 0.625 164 G HN 0.597 nan 8.290 nan 0.000 0.309 165 D N 0.000 120.411 120.400 0.018 0.000 6.856 165 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 165 D CA 0.000 nan 54.000 nan 0.000 0.868 165 D CB 0.000 nan 40.800 nan 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683