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 1o8o_1_B DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEM DLILTLGGDG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVMMQES LKITPFAMLS RSAAGIRGST LIINMPGNPN AVAECMEALL DATA SEQUENCE PALKHALKQI KGDK 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 0.000 174.869 174.900 -0.051 0.000 0.946 3 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 4 P HA 0.344 nan 4.420 nan 0.000 0.261 4 P C 0.490 177.729 177.300 -0.101 0.000 1.183 4 P CA 0.294 63.360 63.100 -0.056 0.000 0.761 4 P CB 1.701 33.382 31.700 -0.031 0.000 0.785 5 E N 2.561 122.658 120.200 -0.172 0.000 2.058 5 E HA -0.162 4.188 4.350 0.000 0.000 0.194 5 E C -0.334 176.001 176.600 -0.441 0.000 0.997 5 E CA 1.228 57.415 56.400 -0.355 0.000 0.801 5 E CB -0.068 29.332 29.700 -0.500 0.000 0.746 5 E HN 0.596 nan 8.360 nan 0.000 0.450 6 Y N 0.136 120.427 120.300 -0.015 0.000 2.341 6 Y HA 0.358 4.908 4.550 0.000 0.000 0.338 6 Y C -0.443 175.437 175.900 -0.033 0.000 0.965 6 Y CA -1.292 56.796 58.100 -0.019 0.000 1.108 6 Y CB 1.679 40.133 38.460 -0.011 0.000 1.180 6 Y HN -0.289 nan 8.280 nan 0.000 0.458 7 K N 3.726 124.198 120.400 0.121 0.000 2.285 7 K HA 0.454 4.774 4.320 0.000 0.000 0.286 7 K C -0.921 175.671 176.600 -0.014 0.000 1.072 7 K CA -0.454 55.843 56.287 0.017 0.000 0.913 7 K CB 1.224 33.709 32.500 -0.026 0.000 1.067 7 K HN 0.337 nan 8.250 nan 0.000 0.479 8 V N 1.915 121.802 119.914 -0.044 0.000 2.581 8 V HA 0.675 4.795 4.120 0.000 0.000 0.303 8 V C -0.269 175.729 176.094 -0.161 0.000 1.041 8 V CA -0.892 61.369 62.300 -0.066 0.000 0.907 8 V CB 1.612 33.420 31.823 -0.025 0.000 0.994 8 V HN 0.888 nan 8.190 nan 0.000 0.442 9 A N 4.904 127.607 122.820 -0.196 0.000 2.449 9 A HA 0.913 5.233 4.320 0.000 0.000 0.302 9 A C -1.109 176.428 177.584 -0.078 0.000 1.048 9 A CA -0.540 51.256 52.037 -0.401 0.000 0.708 9 A CB 1.416 19.800 19.000 -1.027 0.000 1.274 9 A HN 0.711 nan 8.150 nan 0.000 0.410 10 I N 2.424 123.012 120.570 0.030 0.000 2.439 10 I HA 0.299 4.469 4.170 0.000 0.000 0.285 10 I C -1.249 175.095 176.117 0.379 0.000 1.021 10 I CA -0.631 60.788 61.300 0.198 0.000 1.091 10 I CB 1.721 39.778 38.000 0.094 0.000 1.242 10 I HN 0.544 nan 8.210 nan 0.000 0.439 11 L N 6.492 127.931 121.223 0.360 0.000 2.272 11 L HA 0.491 4.831 4.340 0.000 0.000 0.289 11 L C -0.130 176.802 176.870 0.103 0.000 1.032 11 L CA 0.348 55.315 54.840 0.211 0.000 0.810 11 L CB 1.533 43.612 42.059 0.035 0.000 1.205 11 L HN 0.480 nan 8.230 nan 0.000 0.422 12 T N 4.726 119.327 114.554 0.078 0.000 2.767 12 T HA 0.532 4.882 4.350 0.000 0.000 0.284 12 T C -0.554 174.156 174.700 0.017 0.000 0.973 12 T CA -0.314 61.814 62.100 0.047 0.000 0.996 12 T CB 1.088 69.986 68.868 0.049 0.000 0.927 12 T HN 0.337 nan 8.240 nan 0.000 0.456 13 V N 3.481 123.401 119.914 0.010 0.000 2.357 13 V HA 0.765 4.885 4.120 0.000 0.000 0.284 13 V C -0.017 176.078 176.094 0.001 0.000 1.018 13 V CA -0.519 61.779 62.300 -0.004 0.000 0.841 13 V CB 1.225 33.043 31.823 -0.009 0.000 0.991 13 V HN 0.924 nan 8.190 nan 0.000 0.437 14 S N 2.786 118.485 115.700 -0.002 0.000 2.546 14 S HA 0.215 4.686 4.470 0.000 0.000 0.303 14 S C 0.183 174.782 174.600 -0.002 0.000 1.067 14 S CA -0.605 57.596 58.200 0.001 0.000 0.944 14 S CB 1.430 64.633 63.200 0.006 0.000 1.155 14 S HN 0.701 nan 8.310 nan 0.000 0.449 15 D N 3.037 123.435 120.400 -0.003 0.000 2.106 15 D HA -0.088 4.552 4.640 0.000 0.000 0.191 15 D C 1.828 178.127 176.300 -0.001 0.000 0.997 15 D CA 2.097 56.095 54.000 -0.003 0.000 0.834 15 D CB -0.376 40.422 40.800 -0.003 0.000 0.956 15 D HN 0.670 nan 8.370 nan 0.000 0.448 16 T N 0.650 115.204 114.554 0.000 0.000 2.607 16 T HA -0.138 4.212 4.350 0.000 0.000 0.267 16 T C 2.232 176.933 174.700 0.002 0.000 1.049 16 T CA 1.454 63.554 62.100 0.001 0.000 1.162 16 T CB -0.492 68.376 68.868 0.001 0.000 0.863 16 T HN -0.041 nan 8.240 nan 0.000 0.424 17 V N 0.983 120.900 119.914 0.004 0.000 2.343 17 V HA -0.153 3.967 4.120 0.000 0.000 0.247 17 V C 2.687 178.785 176.094 0.006 0.000 1.051 17 V CA 1.988 64.291 62.300 0.007 0.000 1.036 17 V CB -0.833 30.996 31.823 0.010 0.000 0.654 17 V HN 0.492 nan 8.190 nan 0.000 0.451 18 S N -0.017 115.685 115.700 0.003 0.000 2.399 18 S HA -0.106 4.364 4.470 0.000 0.000 0.231 18 S C 1.740 176.341 174.600 0.001 0.000 1.022 18 S CA 1.296 59.497 58.200 0.001 0.000 0.983 18 S CB -0.277 62.920 63.200 -0.005 0.000 0.803 18 S HN 0.624 nan 8.310 nan 0.000 0.480 19 A N -0.278 122.542 122.820 0.000 0.000 2.370 19 A HA 0.529 4.849 4.320 0.000 0.000 0.238 19 A C 1.520 179.105 177.584 0.002 0.000 1.289 19 A CA 0.631 52.668 52.037 0.000 0.000 0.885 19 A CB -1.155 17.844 19.000 -0.001 0.000 0.961 19 A HN 1.153 nan 8.150 nan 0.000 0.499 20 G N -1.700 107.102 108.800 0.004 0.000 2.180 20 G HA2 -0.181 3.779 3.960 0.000 0.000 0.263 20 G HA3 -0.181 3.779 3.960 0.000 0.000 0.263 20 G C 0.938 175.840 174.900 0.003 0.000 0.989 20 G CA 0.615 45.718 45.100 0.004 0.000 0.692 20 G HN 1.516 nan 8.290 nan 0.000 0.526 21 A N -0.703 122.119 122.820 0.003 0.000 2.275 21 A HA 0.676 4.996 4.320 0.000 0.000 0.212 21 A C 1.310 178.895 177.584 0.002 0.000 1.201 21 A CA 1.350 53.388 52.037 0.002 0.000 0.843 21 A CB 0.213 19.214 19.000 0.001 0.000 0.873 21 A HN 2.053 nan 8.150 nan 0.000 0.492 22 G N -0.378 108.423 108.800 0.003 0.000 2.579 22 G HA2 0.507 4.467 3.960 0.000 0.000 0.292 22 G HA3 0.507 4.467 3.960 0.000 0.000 0.292 22 G C -3.452 171.451 174.900 0.005 0.000 1.484 22 G CA -0.692 44.410 45.100 0.003 0.000 0.813 22 G HN -0.008 nan 8.290 nan 0.000 0.515 23 P HA 0.375 nan 4.420 nan 0.000 0.279 23 P C -1.290 176.016 177.300 0.010 0.000 1.276 23 P CA -0.349 62.755 63.100 0.008 0.000 0.801 23 P CB 1.748 33.452 31.700 0.007 0.000 1.127 24 D N 0.352 120.760 120.400 0.013 0.000 2.396 24 D HA 0.147 4.787 4.640 0.000 0.000 0.225 24 D C 0.848 177.157 176.300 0.015 0.000 1.121 24 D CA -0.268 53.742 54.000 0.016 0.000 0.853 24 D CB 0.419 41.233 40.800 0.023 0.000 1.043 24 D HN 0.172 nan 8.370 nan 0.000 0.500 25 R N 1.483 121.990 120.500 0.012 0.000 2.254 25 R HA 0.040 4.380 4.340 0.000 0.000 0.195 25 R C 1.578 177.886 176.300 0.013 0.000 0.957 25 R CA 0.418 56.525 56.100 0.010 0.000 1.024 25 R CB 0.394 30.698 30.300 0.006 0.000 0.952 25 R HN 0.369 nan 8.270 nan 0.000 0.484 26 S N -0.598 115.112 115.700 0.017 0.000 2.468 26 S HA 0.072 4.542 4.470 0.000 0.000 0.226 26 S C 2.130 176.745 174.600 0.025 0.000 1.051 26 S CA 0.339 58.550 58.200 0.020 0.000 0.943 26 S CB -0.207 63.005 63.200 0.020 0.000 0.810 26 S HN 0.324 nan 8.310 nan 0.000 0.509 27 G N 3.792 112.610 108.800 0.030 0.000 2.599 27 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 27 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 27 G C -0.577 174.340 174.900 0.029 0.000 1.193 27 G CA 1.493 46.615 45.100 0.037 0.000 0.778 27 G HN 0.501 nan 8.290 nan 0.000 0.589 28 P HA -0.118 nan 4.420 nan 0.000 0.216 28 P C 1.960 179.270 177.300 0.016 0.000 1.153 28 P CA 1.202 64.313 63.100 0.018 0.000 0.858 28 P CB -0.141 31.568 31.700 0.015 0.000 0.789 29 R N -0.562 119.947 120.500 0.016 0.000 2.075 29 R HA -0.035 4.306 4.340 0.000 0.000 0.232 29 R C 2.306 178.616 176.300 0.017 0.000 1.126 29 R CA 1.504 57.613 56.100 0.015 0.000 0.963 29 R CB -1.136 29.173 30.300 0.015 0.000 0.858 29 R HN 0.141 nan 8.270 nan 0.000 0.435 30 A N 0.841 123.674 122.820 0.022 0.000 1.873 30 A HA -0.162 4.158 4.320 0.000 0.000 0.218 30 A C 2.418 180.014 177.584 0.020 0.000 1.193 30 A CA 1.820 53.872 52.037 0.024 0.000 0.629 30 A CB -0.796 18.223 19.000 0.032 0.000 0.826 30 A HN 0.121 nan 8.150 nan 0.000 0.447 31 V N 0.085 120.009 119.914 0.018 0.000 2.255 31 V HA -0.269 3.851 4.120 0.000 0.000 0.247 31 V C 2.926 179.026 176.094 0.010 0.000 1.051 31 V CA 2.551 64.857 62.300 0.011 0.000 1.018 31 V CB -1.016 30.813 31.823 0.009 0.000 0.641 31 V HN 0.767 nan 8.190 nan 0.000 0.445 32 S N -0.499 115.208 115.700 0.011 0.000 2.383 32 S HA -0.178 4.293 4.470 0.000 0.000 0.229 32 S C 1.941 176.548 174.600 0.011 0.000 1.030 32 S CA 2.044 60.250 58.200 0.010 0.000 1.002 32 S CB -0.284 62.922 63.200 0.010 0.000 0.829 32 S HN 0.316 nan 8.310 nan 0.000 0.467 33 V N 1.234 121.156 119.914 0.013 0.000 2.453 33 V HA -0.068 4.052 4.120 0.000 0.000 0.247 33 V C 2.563 178.666 176.094 0.016 0.000 1.048 33 V CA 1.549 63.858 62.300 0.015 0.000 1.049 33 V CB -0.516 31.316 31.823 0.016 0.000 0.672 33 V HN 0.455 nan 8.190 nan 0.000 0.457 34 V N 0.050 119.973 119.914 0.015 0.000 2.270 34 V HA -0.269 3.851 4.120 0.000 0.000 0.245 34 V C 2.226 178.330 176.094 0.017 0.000 1.043 34 V CA 2.325 64.635 62.300 0.017 0.000 1.014 34 V CB -0.676 31.156 31.823 0.014 0.000 0.645 34 V HN 0.527 nan 8.190 nan 0.000 0.447 35 D N 0.270 120.678 120.400 0.013 0.000 2.108 35 D HA -0.204 4.436 4.640 0.000 0.000 0.190 35 D C 2.373 178.681 176.300 0.013 0.000 0.995 35 D CA 2.010 56.017 54.000 0.011 0.000 0.834 35 D CB -0.337 40.467 40.800 0.007 0.000 0.967 35 D HN 0.453 nan 8.370 nan 0.000 0.446 36 S N -0.904 114.803 115.700 0.012 0.000 2.465 36 S HA -0.102 4.368 4.470 0.000 0.000 0.241 36 S C 1.447 176.056 174.600 0.015 0.000 1.000 36 S CA 1.360 59.567 58.200 0.012 0.000 0.964 36 S CB -0.125 63.082 63.200 0.011 0.000 0.763 36 S HN 0.083 nan 8.310 nan 0.000 0.512 37 S N 0.422 116.133 115.700 0.019 0.000 2.554 37 S HA 0.254 4.724 4.470 0.000 0.000 0.226 37 S C 1.443 176.062 174.600 0.030 0.000 0.980 37 S CA 0.275 58.489 58.200 0.023 0.000 0.939 37 S CB 0.205 63.419 63.200 0.023 0.000 0.832 37 S HN 0.583 nan 8.310 nan 0.000 0.486 38 S N 2.422 118.139 115.700 0.029 0.000 2.370 38 S HA -0.207 4.263 4.470 0.000 0.000 0.226 38 S C 1.839 176.464 174.600 0.040 0.000 1.033 38 S CA 1.519 59.742 58.200 0.037 0.000 1.011 38 S CB -0.178 63.037 63.200 0.025 0.000 0.852 38 S HN 0.645 nan 8.310 nan 0.000 0.457 39 E N 0.262 120.480 120.200 0.029 0.000 2.031 39 E HA -0.144 4.206 4.350 0.000 0.000 0.193 39 E C 2.107 178.730 176.600 0.037 0.000 0.994 39 E CA 1.125 57.541 56.400 0.027 0.000 0.800 39 E CB -0.095 29.616 29.700 0.018 0.000 0.752 39 E HN 0.468 nan 8.360 nan 0.000 0.447 40 K N 0.076 120.497 120.400 0.035 0.000 2.283 40 K HA -0.059 4.261 4.320 0.000 0.000 0.202 40 K C 1.785 178.416 176.600 0.053 0.000 1.048 40 K CA 0.507 56.816 56.287 0.037 0.000 0.948 40 K CB 0.039 32.556 32.500 0.029 0.000 0.742 40 K HN 0.236 nan 8.250 nan 0.000 0.458 41 L N 0.223 121.485 121.223 0.065 0.000 2.627 41 L HA 0.084 4.424 4.340 0.000 0.000 0.232 41 L C 0.775 177.753 176.870 0.180 0.000 1.150 41 L CA 0.055 54.950 54.840 0.092 0.000 0.917 41 L CB -0.108 42.001 42.059 0.083 0.000 1.104 41 L HN 0.341 nan 8.230 nan 0.000 0.445 42 G N 0.295 109.182 108.800 0.145 0.000 2.221 42 G HA2 -0.171 3.789 3.960 0.000 0.000 0.265 42 G HA3 -0.171 3.789 3.960 0.000 0.000 0.265 42 G C 0.647 175.608 174.900 0.101 0.000 1.041 42 G CA 0.168 45.361 45.100 0.155 0.000 0.807 42 G HN 0.784 nan 8.290 nan 0.000 0.502 43 G N -2.006 106.844 108.800 0.082 0.000 2.858 43 G HA2 0.500 4.461 3.960 0.000 0.000 0.266 43 G HA3 0.500 4.461 3.960 0.000 0.000 0.266 43 G C 0.135 175.072 174.900 0.062 0.000 1.023 43 G CA 0.795 45.912 45.100 0.028 0.000 1.172 43 G HN 2.338 nan 8.290 nan 0.000 0.523 44 A N 1.666 124.541 122.820 0.091 0.000 2.423 44 A HA 1.004 5.324 4.320 0.000 0.000 0.304 44 A C -0.085 177.528 177.584 0.048 0.000 1.104 44 A CA -0.657 51.446 52.037 0.109 0.000 0.757 44 A CB 1.969 21.064 19.000 0.158 0.000 1.313 44 A HN 0.850 nan 8.150 nan 0.000 0.423 45 K N 0.535 120.956 120.400 0.034 0.000 2.543 45 K HA 0.468 4.788 4.320 0.000 0.000 0.255 45 K C -1.635 174.955 176.600 -0.016 0.000 0.934 45 K CA -0.589 55.701 56.287 0.004 0.000 0.810 45 K CB 2.405 34.900 32.500 -0.008 0.000 1.315 45 K HN 0.473 nan 8.250 nan 0.000 0.433 46 V N 4.338 124.236 119.914 -0.026 0.000 2.439 46 V HA 0.013 4.133 4.120 0.000 0.000 0.271 46 V C 1.034 177.084 176.094 -0.073 0.000 1.040 46 V CA 0.004 62.271 62.300 -0.054 0.000 1.002 46 V CB 0.818 32.617 31.823 -0.039 0.000 1.000 46 V HN 0.675 nan 8.190 nan 0.000 0.477 47 V N 1.983 121.827 119.914 -0.116 0.000 3.578 47 V HA 0.798 4.918 4.120 0.000 0.000 0.290 47 V C 0.503 176.503 176.094 -0.156 0.000 1.376 47 V CA 0.529 62.760 62.300 -0.117 0.000 1.083 47 V CB 0.103 31.858 31.823 -0.113 0.000 0.911 47 V HN 0.924 nan 8.190 nan 0.000 0.433 48 A N 0.538 123.228 122.820 -0.216 0.000 2.555 48 A HA 0.751 5.071 4.320 0.000 0.000 0.297 48 A C -0.266 177.201 177.584 -0.195 0.000 1.060 48 A CA 0.232 52.123 52.037 -0.243 0.000 0.710 48 A CB 1.259 19.978 19.000 -0.468 0.000 1.282 48 A HN 0.740 nan 8.150 nan 0.000 0.399 49 T N -0.937 113.616 114.554 -0.002 0.000 2.926 49 T HA 1.019 5.369 4.350 0.000 0.000 0.289 49 T C -0.178 174.710 174.700 0.312 0.000 1.054 49 T CA -0.237 61.951 62.100 0.147 0.000 1.015 49 T CB 1.847 70.773 68.868 0.097 0.000 1.167 49 T HN 2.490 nan 8.240 nan 0.000 0.526 50 A N 0.292 123.322 122.820 0.350 0.000 2.608 50 A HA 0.671 4.991 4.320 0.000 0.000 0.292 50 A C -1.563 176.091 177.584 0.117 0.000 1.066 50 A CA -0.809 51.370 52.037 0.237 0.000 0.676 50 A CB 1.393 20.553 19.000 0.268 0.000 1.277 50 A HN 1.042 nan 8.150 nan 0.000 0.413 51 V N 1.485 121.432 119.914 0.056 0.000 2.444 51 V HA 0.663 4.783 4.120 0.000 0.000 0.294 51 V C -0.001 176.085 176.094 -0.012 0.000 1.022 51 V CA -0.383 61.931 62.300 0.022 0.000 0.850 51 V CB 1.256 33.095 31.823 0.026 0.000 0.992 51 V HN 1.439 nan 8.190 nan 0.000 0.426 52 V N 3.683 123.577 119.914 -0.033 0.000 2.960 52 V HA 0.825 4.945 4.120 0.000 0.000 0.315 52 V C -2.606 173.469 176.094 -0.030 0.000 1.087 52 V CA -2.508 59.764 62.300 -0.046 0.000 0.982 52 V CB 2.186 33.959 31.823 -0.084 0.000 1.039 52 V HN 0.648 nan 8.190 nan 0.000 0.437 53 P HA 0.247 nan 4.420 nan 0.000 0.277 53 P C -0.714 176.572 177.300 -0.023 0.000 1.271 53 P CA -0.266 62.822 63.100 -0.020 0.000 0.795 53 P CB 0.515 32.204 31.700 -0.018 0.000 1.101 54 D N 1.089 121.480 120.400 -0.016 0.000 2.597 54 D HA 0.099 4.739 4.640 0.000 0.000 0.228 54 D C -0.144 176.145 176.300 -0.019 0.000 1.120 54 D CA 0.874 54.865 54.000 -0.016 0.000 1.083 54 D CB -0.196 40.600 40.800 -0.008 0.000 1.116 54 D HN 0.345 nan 8.370 nan 0.000 0.487 55 E N 0.203 120.387 120.200 -0.026 0.000 2.274 55 E HA 0.084 4.434 4.350 0.000 0.000 0.269 55 E C 1.409 177.988 176.600 -0.035 0.000 0.891 55 E CA -0.504 55.880 56.400 -0.028 0.000 0.784 55 E CB 2.229 31.912 29.700 -0.028 0.000 1.225 55 E HN -0.017 nan 8.360 nan 0.000 0.412 56 V N 0.879 120.774 119.914 -0.031 0.000 2.282 56 V HA -0.277 3.843 4.120 0.000 0.000 0.249 56 V C 1.645 177.714 176.094 -0.041 0.000 1.057 56 V CA 1.437 63.717 62.300 -0.034 0.000 1.032 56 V CB -0.369 31.437 31.823 -0.029 0.000 0.645 56 V HN 0.571 nan 8.190 nan 0.000 0.447 57 E N 0.454 120.631 120.200 -0.038 0.000 2.077 57 E HA -0.149 4.201 4.350 0.000 0.000 0.193 57 E C 2.429 178.997 176.600 -0.054 0.000 0.989 57 E CA 1.174 57.550 56.400 -0.041 0.000 0.800 57 E CB -0.441 29.239 29.700 -0.033 0.000 0.746 57 E HN 0.555 nan 8.360 nan 0.000 0.452 58 R N 0.400 120.865 120.500 -0.057 0.000 2.092 58 R HA 0.014 4.354 4.340 0.000 0.000 0.231 58 R C 2.497 178.734 176.300 -0.105 0.000 1.119 58 R CA 0.581 56.636 56.100 -0.074 0.000 0.970 58 R CB -0.585 29.677 30.300 -0.063 0.000 0.864 58 R HN 0.289 nan 8.270 nan 0.000 0.440 59 I N 0.682 121.196 120.570 -0.094 0.000 2.286 59 I HA -0.225 3.945 4.170 0.000 0.000 0.245 59 I C 2.320 178.364 176.117 -0.122 0.000 1.104 59 I CA 1.194 62.426 61.300 -0.114 0.000 1.397 59 I CB -0.235 37.718 38.000 -0.079 0.000 1.072 59 I HN 0.079 nan 8.210 nan 0.000 0.417 60 K N 0.718 121.065 120.400 -0.088 0.000 2.026 60 K HA -0.189 4.131 4.320 0.000 0.000 0.208 60 K C 1.761 178.304 176.600 -0.094 0.000 1.048 60 K CA 1.666 57.908 56.287 -0.075 0.000 0.929 60 K CB -0.226 32.243 32.500 -0.051 0.000 0.713 60 K HN 0.235 nan 8.250 nan 0.000 0.439 61 D N 0.887 121.228 120.400 -0.099 0.000 2.116 61 D HA -0.173 4.467 4.640 0.000 0.000 0.193 61 D C 1.861 178.066 176.300 -0.158 0.000 0.998 61 D CA 1.048 54.987 54.000 -0.101 0.000 0.836 61 D CB -0.106 40.640 40.800 -0.089 0.000 0.951 61 D HN 0.091 nan 8.370 nan 0.000 0.449 62 I N 0.630 121.045 120.570 -0.258 0.000 2.286 62 I HA -0.150 4.020 4.170 0.000 0.000 0.245 62 I C 2.589 178.422 176.117 -0.472 0.000 1.104 62 I CA 0.608 61.609 61.300 -0.497 0.000 1.397 62 I CB -1.155 36.410 38.000 -0.725 0.000 1.072 62 I HN 0.062 nan 8.210 nan 0.000 0.417 63 L N -0.022 121.031 121.223 -0.284 0.000 2.079 63 L HA -0.267 4.073 4.340 0.000 0.000 0.210 63 L C 2.652 179.508 176.870 -0.023 0.000 1.081 63 L CA 1.451 56.225 54.840 -0.110 0.000 0.752 63 L CB -0.624 41.398 42.059 -0.061 0.000 0.896 63 L HN 0.301 nan 8.230 nan 0.000 0.433 64 Q N -0.008 119.764 119.800 -0.047 0.000 2.016 64 Q HA -0.250 4.090 4.340 0.000 0.000 0.200 64 Q C 2.294 178.311 176.000 0.028 0.000 0.978 64 Q CA 1.840 57.640 55.803 -0.006 0.000 0.833 64 Q CB -0.031 28.695 28.738 -0.020 0.000 0.895 64 Q HN 0.285 nan 8.270 nan 0.000 0.427 65 K N -0.543 119.858 120.400 0.002 0.000 2.032 65 K HA -0.194 4.126 4.320 0.000 0.000 0.209 65 K C 1.621 178.354 176.600 0.221 0.000 1.048 65 K CA 1.519 57.846 56.287 0.068 0.000 0.927 65 K CB -0.094 32.418 32.500 0.020 0.000 0.712 65 K HN 0.246 nan 8.250 nan 0.000 0.441 66 W N 0.820 122.123 121.300 0.006 0.000 2.402 66 W HA 0.034 4.694 4.660 -0.000 0.000 0.286 66 W C 2.366 178.891 176.519 0.009 0.000 1.221 66 W CA 0.473 57.823 57.345 0.008 0.000 1.257 66 W CB -0.779 28.686 29.460 0.008 0.000 1.120 66 W HN 0.110 nan 8.180 nan 0.000 0.551 67 S N -0.088 115.748 115.700 0.228 0.000 2.341 67 S HA -0.112 4.358 4.470 0.000 0.000 0.216 67 S C 1.344 175.999 174.600 0.093 0.000 1.034 67 S CA 1.445 59.724 58.200 0.132 0.000 0.964 67 S CB -0.220 63.035 63.200 0.093 0.000 0.882 67 S HN 0.079 nan 8.310 nan 0.000 0.469 68 D N 0.649 121.098 120.400 0.081 0.000 2.162 68 D HA 0.036 4.676 4.640 0.000 0.000 0.203 68 D C 1.907 178.242 176.300 0.058 0.000 0.967 68 D CA 0.733 54.767 54.000 0.057 0.000 0.840 68 D CB -0.213 40.613 40.800 0.043 0.000 0.972 68 D HN 0.223 nan 8.370 nan 0.000 0.482 69 V N 0.974 120.932 119.914 0.075 0.000 2.521 69 V HA -0.036 4.084 4.120 0.000 0.000 0.239 69 V C 1.459 177.594 176.094 0.069 0.000 1.053 69 V CA 1.058 63.399 62.300 0.068 0.000 1.073 69 V CB -0.068 31.799 31.823 0.073 0.000 0.746 69 V HN -0.021 nan 8.190 nan 0.000 0.476 70 D N -0.128 120.329 120.400 0.095 0.000 2.347 70 D HA 0.003 4.643 4.640 0.000 0.000 0.213 70 D C 0.607 176.924 176.300 0.029 0.000 0.985 70 D CA 0.254 54.287 54.000 0.056 0.000 0.879 70 D CB -0.020 40.809 40.800 0.049 0.000 0.919 70 D HN 0.551 nan 8.370 nan 0.000 0.526 71 E N 0.509 120.739 120.200 0.051 0.000 2.297 71 E HA -0.189 4.161 4.350 0.000 0.000 0.228 71 E C -0.052 176.562 176.600 0.023 0.000 1.213 71 E CA 0.096 56.520 56.400 0.040 0.000 0.712 71 E CB -0.909 28.809 29.700 0.030 0.000 1.202 71 E HN 0.259 nan 8.360 nan 0.000 0.376 72 M N 0.473 120.083 119.600 0.016 0.000 2.252 72 M HA -0.016 4.464 4.480 0.000 0.000 0.321 72 M C 1.304 177.617 176.300 0.023 0.000 1.070 72 M CA 0.919 56.210 55.300 -0.015 0.000 1.143 72 M CB 0.094 32.668 32.600 -0.042 0.000 1.498 72 M HN 0.042 nan 8.290 nan 0.000 0.445 73 D N 0.732 121.146 120.400 0.024 0.000 2.392 73 D HA 0.181 4.821 4.640 0.000 0.000 0.206 73 D C -0.142 176.149 176.300 -0.016 0.000 1.046 73 D CA 0.393 54.409 54.000 0.026 0.000 0.865 73 D CB 0.721 41.573 40.800 0.087 0.000 0.969 73 D HN 0.263 nan 8.370 nan 0.000 0.509 74 L N 1.245 122.463 121.223 -0.009 0.000 2.596 74 L HA 0.381 4.721 4.340 0.000 0.000 0.265 74 L C -1.774 175.110 176.870 0.024 0.000 0.962 74 L CA -0.436 54.398 54.840 -0.009 0.000 0.891 74 L CB 1.707 43.744 42.059 -0.038 0.000 1.248 74 L HN -0.218 nan 8.230 nan 0.000 0.410 75 I N 5.853 126.466 120.570 0.072 0.000 2.339 75 I HA 0.406 4.576 4.170 0.000 0.000 0.290 75 I C -0.616 175.569 176.117 0.114 0.000 0.994 75 I CA -0.538 60.850 61.300 0.147 0.000 1.191 75 I CB 1.419 39.569 38.000 0.249 0.000 1.343 75 I HN 0.463 nan 8.210 nan 0.000 0.458 76 L N 6.107 127.399 121.223 0.115 0.000 2.295 76 L HA 0.489 4.829 4.340 0.000 0.000 0.285 76 L C 0.445 177.384 176.870 0.115 0.000 1.035 76 L CA -0.584 54.310 54.840 0.090 0.000 0.806 76 L CB 1.636 43.735 42.059 0.065 0.000 1.214 76 L HN 0.598 nan 8.230 nan 0.000 0.426 77 T N 1.082 115.686 114.554 0.083 0.000 2.929 77 T HA 0.740 5.090 4.350 0.000 0.000 0.284 77 T C -0.438 174.295 174.700 0.054 0.000 1.014 77 T CA -0.792 61.349 62.100 0.069 0.000 1.051 77 T CB 1.448 70.340 68.868 0.039 0.000 1.028 77 T HN 0.376 nan 8.240 nan 0.000 0.485 78 L N 2.043 123.295 121.223 0.048 0.000 2.376 78 L HA 0.694 5.034 4.340 0.000 0.000 0.275 78 L C 0.798 177.686 176.870 0.029 0.000 0.987 78 L CA -0.667 54.196 54.840 0.039 0.000 0.828 78 L CB 1.129 43.212 42.059 0.041 0.000 1.249 78 L HN 1.312 nan 8.230 nan 0.000 0.409 79 G N 1.359 110.175 108.800 0.027 0.000 2.796 79 G HA2 0.199 4.159 3.960 0.000 0.000 0.571 79 G HA3 0.199 4.159 3.960 0.000 0.000 0.571 79 G C 0.527 175.440 174.900 0.021 0.000 1.370 79 G CA -0.165 44.949 45.100 0.024 0.000 0.856 79 G HN 1.451 nan 8.290 nan 0.000 0.538 80 G N -0.773 108.040 108.800 0.022 0.000 2.168 80 G HA2 -0.095 3.865 3.960 0.000 0.000 0.257 80 G HA3 -0.095 3.865 3.960 0.000 0.000 0.257 80 G C 0.835 175.750 174.900 0.026 0.000 0.997 80 G CA 1.552 46.663 45.100 0.019 0.000 0.708 80 G HN 2.224 nan 8.290 nan 0.000 0.520 81 D N -0.184 120.241 120.400 0.042 0.000 2.398 81 D HA 0.277 4.917 4.640 0.000 0.000 0.210 81 D C 1.266 177.626 176.300 0.101 0.000 1.094 81 D CA 0.788 54.820 54.000 0.055 0.000 0.839 81 D CB -0.045 40.786 40.800 0.051 0.000 0.963 81 D HN 0.571 nan 8.370 nan 0.000 0.506 82 G N 0.067 108.942 108.800 0.125 0.000 2.543 82 G HA2 0.294 4.254 3.960 0.000 0.000 0.267 82 G HA3 0.294 4.254 3.960 0.000 0.000 0.267 82 G C -0.085 175.006 174.900 0.317 0.000 1.406 82 G CA -0.538 44.707 45.100 0.242 0.000 1.048 82 G HN -0.011 nan 8.290 nan 0.000 0.548 83 F N 0.229 120.185 119.950 0.010 0.000 2.789 83 F HA 0.227 4.754 4.527 0.000 0.000 0.300 83 F C 1.977 177.779 175.800 0.005 0.000 1.132 83 F CA -0.324 57.682 58.000 0.009 0.000 1.404 83 F CB -0.462 38.547 39.000 0.015 0.000 1.114 83 F HN 0.029 nan 8.300 nan 0.000 0.584 84 T N 2.668 117.320 114.554 0.164 0.000 2.932 84 T HA -0.002 4.348 4.350 0.000 0.000 0.312 84 T C -1.163 173.563 174.700 0.043 0.000 1.071 84 T CA -0.717 61.434 62.100 0.085 0.000 1.128 84 T CB 0.989 69.893 68.868 0.060 0.000 0.984 84 T HN -0.077 nan 8.240 nan 0.000 0.549 85 P HA -0.100 nan 4.420 nan 0.000 0.217 85 P C 1.564 178.864 177.300 -0.000 0.000 1.148 85 P CA 0.922 64.026 63.100 0.006 0.000 0.828 85 P CB 0.216 31.920 31.700 0.007 0.000 0.783 86 R N -0.740 119.764 120.500 0.006 0.000 2.193 86 R HA 0.024 4.364 4.340 0.000 0.000 0.213 86 R C -0.017 176.283 176.300 -0.000 0.000 1.055 86 R CA 0.613 56.713 56.100 0.001 0.000 0.995 86 R CB -0.992 29.310 30.300 0.003 0.000 0.893 86 R HN 0.256 nan 8.270 nan 0.000 0.459 87 D N 1.390 121.795 120.400 0.008 0.000 2.346 87 D HA -0.007 4.633 4.640 0.000 0.000 0.267 87 D C 0.934 177.231 176.300 -0.006 0.000 1.320 87 D CA 0.296 54.302 54.000 0.010 0.000 0.951 87 D CB 0.794 41.614 40.800 0.033 0.000 1.079 87 D HN -0.006 nan 8.370 nan 0.000 0.509 88 V N 0.006 119.914 119.914 -0.010 0.000 3.166 88 V HA 0.113 4.233 4.120 0.000 0.000 0.332 88 V C 1.459 177.543 176.094 -0.018 0.000 1.434 88 V CA -0.340 61.948 62.300 -0.019 0.000 1.121 88 V CB 0.390 32.200 31.823 -0.022 0.000 1.062 88 V HN 0.215 nan 8.190 nan 0.000 0.489 89 T N 2.307 116.854 114.554 -0.011 0.000 2.708 89 T HA -0.016 4.334 4.350 0.000 0.000 0.266 89 T C -0.278 174.416 174.700 -0.010 0.000 1.037 89 T CA 2.643 64.737 62.100 -0.011 0.000 1.146 89 T CB -0.890 67.977 68.868 -0.001 0.000 0.865 89 T HN 0.538 nan 8.240 nan 0.000 0.435 90 P HA 0.020 nan 4.420 nan 0.000 0.217 90 P C 1.225 178.517 177.300 -0.013 0.000 1.151 90 P CA 0.969 64.066 63.100 -0.005 0.000 0.828 90 P CB 0.002 31.700 31.700 -0.003 0.000 0.788 91 E N 0.028 120.216 120.200 -0.020 0.000 2.077 91 E HA -0.128 4.222 4.350 0.000 0.000 0.193 91 E C 2.168 178.756 176.600 -0.021 0.000 0.989 91 E CA 1.577 57.963 56.400 -0.023 0.000 0.800 91 E CB -1.361 28.322 29.700 -0.028 0.000 0.746 91 E HN 0.133 nan 8.360 nan 0.000 0.452 92 A N 0.194 123.001 122.820 -0.023 0.000 1.902 92 A HA -0.196 4.124 4.320 0.000 0.000 0.217 92 A C 2.380 179.951 177.584 -0.022 0.000 1.181 92 A CA 2.109 54.130 52.037 -0.026 0.000 0.623 92 A CB -1.044 17.936 19.000 -0.034 0.000 0.818 92 A HN 0.287 nan 8.150 nan 0.000 0.443 93 T N 0.024 114.569 114.554 -0.016 0.000 2.746 93 T HA -0.141 4.209 4.350 0.000 0.000 0.267 93 T C 1.906 176.602 174.700 -0.006 0.000 1.039 93 T CA 1.848 63.943 62.100 -0.009 0.000 1.142 93 T CB -0.209 68.659 68.868 -0.001 0.000 0.866 93 T HN 0.555 nan 8.240 nan 0.000 0.444 94 K N 0.854 121.249 120.400 -0.007 0.000 2.148 94 K HA 0.006 4.326 4.320 0.000 0.000 0.204 94 K C 2.241 178.836 176.600 -0.007 0.000 1.050 94 K CA 0.939 57.223 56.287 -0.006 0.000 0.942 94 K CB -0.020 32.475 32.500 -0.008 0.000 0.724 94 K HN 0.243 nan 8.250 nan 0.000 0.446 95 K N 0.407 120.801 120.400 -0.011 0.000 2.362 95 K HA -0.083 4.237 4.320 0.000 0.000 0.200 95 K C 1.842 178.437 176.600 -0.009 0.000 1.046 95 K CA 1.153 57.434 56.287 -0.011 0.000 0.952 95 K CB 0.251 32.741 32.500 -0.015 0.000 0.753 95 K HN 0.146 nan 8.250 nan 0.000 0.466 96 V N -1.232 118.677 119.914 -0.008 0.000 3.455 96 V HA 0.184 4.304 4.120 0.000 0.000 0.250 96 V C 0.872 176.967 176.094 0.002 0.000 1.230 96 V CA -0.415 61.883 62.300 -0.005 0.000 1.105 96 V CB -0.437 31.380 31.823 -0.009 0.000 0.850 96 V HN 0.171 nan 8.190 nan 0.000 0.461 97 I N -0.340 120.232 120.570 0.003 0.000 2.882 97 I HA 0.361 4.531 4.170 0.000 0.000 0.286 97 I C 1.037 177.156 176.117 0.004 0.000 1.139 97 I CA 0.168 61.472 61.300 0.006 0.000 1.379 97 I CB 0.847 38.851 38.000 0.007 0.000 1.410 97 I HN 0.102 nan 8.210 nan 0.000 0.594 98 E N 2.587 122.789 120.200 0.004 0.000 2.290 98 E HA 0.228 4.579 4.350 0.000 0.000 0.199 98 E C -0.309 176.292 176.600 0.001 0.000 0.912 98 E CA 0.088 56.490 56.400 0.002 0.000 0.924 98 E CB 0.492 30.194 29.700 0.003 0.000 0.901 98 E HN 0.584 nan 8.360 nan 0.000 0.487 99 R N 1.418 121.918 120.500 0.000 0.000 2.502 99 R HA 0.330 4.670 4.340 0.000 0.000 0.300 99 R C -0.856 175.443 176.300 -0.001 0.000 0.984 99 R CA -0.325 55.774 56.100 -0.002 0.000 0.882 99 R CB 2.113 32.410 30.300 -0.005 0.000 1.180 99 R HN 0.010 nan 8.270 nan 0.000 0.444 100 E N 1.158 121.359 120.200 0.001 0.000 2.374 100 E HA 0.133 4.483 4.350 0.000 0.000 0.260 100 E C -0.044 176.559 176.600 0.004 0.000 1.101 100 E CA -0.097 56.306 56.400 0.005 0.000 0.907 100 E CB 1.072 30.778 29.700 0.009 0.000 1.014 100 E HN 0.521 nan 8.360 nan 0.000 0.427 101 T N -1.074 113.485 114.554 0.009 0.000 3.466 101 T HA 0.220 4.570 4.350 0.000 0.000 0.297 101 T C -2.163 172.552 174.700 0.025 0.000 1.640 101 T CA -1.503 60.602 62.100 0.008 0.000 1.631 101 T CB 0.645 69.515 68.868 0.003 0.000 0.928 101 T HN 0.207 nan 8.240 nan 0.000 0.688 102 P HA 0.009 nan 4.420 nan 0.000 0.225 102 P C 1.775 179.133 177.300 0.096 0.000 1.148 102 P CA 0.683 63.820 63.100 0.062 0.000 0.779 102 P CB -0.240 31.494 31.700 0.057 0.000 0.780 103 G N 0.636 109.469 108.800 0.054 0.000 2.403 103 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 103 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 103 G C 1.611 176.569 174.900 0.096 0.000 1.154 103 G CA 0.291 45.420 45.100 0.049 0.000 0.784 103 G HN 0.222 nan 8.290 nan 0.000 0.538 104 L N -0.027 121.236 121.223 0.066 0.000 2.042 104 L HA -0.044 4.296 4.340 0.000 0.000 0.210 104 L C 2.863 179.787 176.870 0.091 0.000 1.076 104 L CA 0.722 55.602 54.840 0.066 0.000 0.749 104 L CB -0.539 41.543 42.059 0.037 0.000 0.893 104 L HN 0.187 nan 8.230 nan 0.000 0.432 105 L N -1.324 119.956 121.223 0.096 0.000 2.109 105 L HA -0.189 4.151 4.340 0.000 0.000 0.207 105 L C 2.561 179.499 176.870 0.114 0.000 1.086 105 L CA 1.117 56.008 54.840 0.086 0.000 0.760 105 L CB -0.551 41.550 42.059 0.071 0.000 0.910 105 L HN 0.131 nan 8.230 nan 0.000 0.437 106 F N 0.223 120.179 119.950 0.010 0.000 2.134 106 F HA -0.213 4.314 4.527 0.000 0.000 0.299 106 F C 2.264 178.070 175.800 0.010 0.000 1.097 106 F CA 1.390 59.396 58.000 0.010 0.000 1.264 106 F CB 0.050 39.054 39.000 0.007 0.000 1.001 106 F HN -0.265 nan 8.300 nan 0.000 0.479 107 V N 0.578 120.704 119.914 0.353 0.000 2.379 107 V HA -0.310 3.810 4.120 0.000 0.000 0.245 107 V C 2.326 178.479 176.094 0.097 0.000 1.044 107 V CA 2.034 64.480 62.300 0.243 0.000 1.036 107 V CB -0.438 31.487 31.823 0.170 0.000 0.664 107 V HN 0.380 nan 8.190 nan 0.000 0.453 108 M N -1.396 118.244 119.600 0.067 0.000 2.149 108 M HA -0.252 4.228 4.480 0.000 0.000 0.261 108 M C 2.227 178.526 176.300 -0.001 0.000 1.064 108 M CA 2.029 57.348 55.300 0.032 0.000 1.102 108 M CB -0.384 32.235 32.600 0.032 0.000 1.369 108 M HN 0.377 nan 8.290 nan 0.000 0.408 109 M N 0.228 119.805 119.600 -0.039 0.000 2.156 109 M HA -0.162 4.318 4.480 0.000 0.000 0.264 109 M C 2.073 178.297 176.300 -0.127 0.000 1.067 109 M CA 1.828 57.072 55.300 -0.092 0.000 1.131 109 M CB -0.540 31.972 32.600 -0.148 0.000 1.368 109 M HN 0.209 nan 8.290 nan 0.000 0.416 110 Q N -0.298 119.399 119.800 -0.171 0.000 2.030 110 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 110 Q C 1.782 177.757 176.000 -0.040 0.000 0.986 110 Q CA 1.911 57.636 55.803 -0.130 0.000 0.843 110 Q CB -0.072 28.639 28.738 -0.045 0.000 0.904 110 Q HN 0.477 nan 8.270 nan 0.000 0.420 111 E N 0.062 120.260 120.200 -0.004 0.000 2.047 111 E HA -0.105 4.245 4.350 0.000 0.000 0.191 111 E C 2.164 178.764 176.600 0.000 0.000 0.987 111 E CA 1.315 57.721 56.400 0.010 0.000 0.799 111 E CB -0.257 29.458 29.700 0.026 0.000 0.752 111 E HN 0.296 nan 8.360 nan 0.000 0.449 112 S N 1.445 117.143 115.700 -0.004 0.000 2.400 112 S HA -0.099 4.371 4.470 0.000 0.000 0.232 112 S C 2.172 176.766 174.600 -0.010 0.000 1.025 112 S CA 0.718 58.917 58.200 -0.001 0.000 0.993 112 S CB -0.262 62.940 63.200 0.003 0.000 0.808 112 S HN 0.169 nan 8.310 nan 0.000 0.478 113 L N 0.984 122.188 121.223 -0.031 0.000 2.131 113 L HA -0.096 4.244 4.340 0.000 0.000 0.210 113 L C 2.399 179.249 176.870 -0.034 0.000 1.092 113 L CA 1.107 55.920 54.840 -0.045 0.000 0.759 113 L CB -0.356 41.660 42.059 -0.070 0.000 0.903 113 L HN 0.253 nan 8.230 nan 0.000 0.435 114 K N 0.046 120.433 120.400 -0.022 0.000 2.152 114 K HA -0.167 4.153 4.320 0.000 0.000 0.206 114 K C 1.951 178.548 176.600 -0.006 0.000 1.048 114 K CA 1.321 57.601 56.287 -0.012 0.000 0.933 114 K CB -0.095 32.403 32.500 -0.002 0.000 0.721 114 K HN 0.298 nan 8.250 nan 0.000 0.447 115 I N -0.744 119.827 120.570 0.002 0.000 2.339 115 I HA -0.100 4.070 4.170 0.000 0.000 0.245 115 I C 1.143 177.273 176.117 0.022 0.000 1.096 115 I CA 0.624 61.932 61.300 0.013 0.000 1.408 115 I CB 0.376 38.388 38.000 0.020 0.000 1.092 115 I HN 0.038 nan 8.210 nan 0.000 0.423 116 T N -0.985 113.581 114.554 0.020 0.000 2.942 116 T HA 0.300 4.650 4.350 0.000 0.000 0.327 116 T C -2.401 172.274 174.700 -0.041 0.000 1.360 116 T CA -1.317 60.801 62.100 0.030 0.000 1.055 116 T CB 1.827 70.785 68.868 0.151 0.000 1.261 116 T HN -0.262 nan 8.240 nan 0.000 0.485 117 P HA 0.195 nan 4.420 nan 0.000 0.229 117 P C 1.058 178.170 177.300 -0.314 0.000 1.160 117 P CA 0.499 63.433 63.100 -0.277 0.000 0.777 117 P CB -0.112 31.351 31.700 -0.394 0.000 0.814 118 F N 0.254 120.163 119.950 -0.068 0.000 2.546 118 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 118 F C 2.345 178.092 175.800 -0.089 0.000 1.120 118 F CA 0.580 58.525 58.000 -0.092 0.000 1.456 118 F CB -0.996 37.956 39.000 -0.080 0.000 1.088 118 F HN -0.063 nan 8.300 nan 0.000 0.572 119 A N 1.059 123.917 122.820 0.063 0.000 2.024 119 A HA -0.246 4.074 4.320 0.000 0.000 0.220 119 A C 2.238 179.820 177.584 -0.003 0.000 1.164 119 A CA 1.706 53.758 52.037 0.025 0.000 0.643 119 A CB -0.918 18.084 19.000 0.003 0.000 0.806 119 A HN 0.579 nan 8.150 nan 0.000 0.451 120 M N -1.252 118.325 119.600 -0.039 0.000 2.632 120 M HA 0.093 4.573 4.480 0.000 0.000 0.256 120 M C 0.640 176.932 176.300 -0.015 0.000 1.080 120 M CA 1.458 56.736 55.300 -0.036 0.000 1.084 120 M CB -0.417 32.141 32.600 -0.069 0.000 1.439 120 M HN 0.243 nan 8.290 nan 0.000 0.509 121 L N 0.476 121.654 121.223 -0.075 0.000 2.653 121 L HA 0.261 4.601 4.340 0.000 0.000 0.231 121 L C 0.938 177.877 176.870 0.115 0.000 1.153 121 L CA -0.485 54.236 54.840 -0.198 0.000 0.933 121 L CB -0.111 41.684 42.059 -0.439 0.000 1.175 121 L HN 0.313 nan 8.230 nan 0.000 0.473 122 S N 0.879 116.649 115.700 0.118 0.000 2.513 122 S HA 0.295 4.765 4.470 0.000 0.000 0.276 122 S C 0.821 175.516 174.600 0.159 0.000 1.254 122 S CA -0.584 57.694 58.200 0.130 0.000 1.053 122 S CB 0.651 63.893 63.200 0.070 0.000 0.958 122 S HN 0.342 nan 8.310 nan 0.000 0.491 123 R N 3.072 123.660 120.500 0.147 0.000 2.694 123 R HA 0.226 4.566 4.340 0.000 0.000 0.334 123 R C 0.148 176.476 176.300 0.046 0.000 1.143 123 R CA -0.278 55.873 56.100 0.085 0.000 1.073 123 R CB 0.216 30.536 30.300 0.033 0.000 1.366 123 R HN 0.442 nan 8.270 nan 0.000 0.577 124 S N 1.432 117.161 115.700 0.049 0.000 2.558 124 S HA 0.189 4.659 4.470 0.000 0.000 0.291 124 S C 0.315 174.932 174.600 0.028 0.000 1.306 124 S CA -0.078 58.143 58.200 0.036 0.000 1.056 124 S CB 0.685 63.907 63.200 0.036 0.000 0.836 124 S HN 0.493 nan 8.310 nan 0.000 0.504 125 A N 1.944 124.778 122.820 0.023 0.000 2.346 125 A HA 0.965 5.285 4.320 0.000 0.000 0.313 125 A C -0.386 177.211 177.584 0.023 0.000 1.140 125 A CA -0.321 51.728 52.037 0.020 0.000 0.826 125 A CB 1.465 20.471 19.000 0.011 0.000 1.332 125 A HN 1.246 nan 8.150 nan 0.000 0.457 126 A N -1.055 121.778 122.820 0.021 0.000 2.605 126 A HA 0.895 5.215 4.320 0.000 0.000 0.294 126 A C -0.245 177.348 177.584 0.016 0.000 1.062 126 A CA 0.154 52.204 52.037 0.021 0.000 0.682 126 A CB 1.009 20.024 19.000 0.025 0.000 1.278 126 A HN 2.649 nan 8.150 nan 0.000 0.410 127 G N -0.599 108.208 108.800 0.013 0.000 2.321 127 G HA2 0.542 4.502 3.960 0.000 0.000 0.296 127 G HA3 0.542 4.502 3.960 0.000 0.000 0.296 127 G C -1.818 173.086 174.900 0.006 0.000 1.287 127 G CA -0.400 44.705 45.100 0.008 0.000 0.846 127 G HN 0.970 nan 8.290 nan 0.000 0.508 128 I N 0.447 121.019 120.570 0.003 0.000 2.433 128 I HA 0.620 4.790 4.170 0.000 0.000 0.292 128 I C 0.093 176.215 176.117 0.008 0.000 1.001 128 I CA -0.758 60.544 61.300 0.003 0.000 1.119 128 I CB 2.191 40.187 38.000 -0.006 0.000 1.289 128 I HN 0.449 nan 8.210 nan 0.000 0.438 129 R N 4.344 124.853 120.500 0.015 0.000 2.476 129 R HA 0.580 4.920 4.340 0.000 0.000 0.305 129 R C 0.516 176.828 176.300 0.021 0.000 0.965 129 R CA 0.331 56.442 56.100 0.018 0.000 0.867 129 R CB 1.531 31.846 30.300 0.024 0.000 1.176 129 R HN 0.896 nan 8.270 nan 0.000 0.447 130 G N 2.576 111.386 108.800 0.017 0.000 2.620 130 G HA2 -0.401 3.559 3.960 0.000 0.000 0.315 130 G HA3 -0.401 3.559 3.960 0.000 0.000 0.315 130 G C 0.006 174.915 174.900 0.016 0.000 1.179 130 G CA 0.641 45.752 45.100 0.018 0.000 0.971 130 G HN 0.874 nan 8.290 nan 0.000 0.544 131 S N -0.385 115.328 115.700 0.021 0.000 2.592 131 S HA 0.611 5.081 4.470 0.000 0.000 0.243 131 S C -0.183 174.428 174.600 0.018 0.000 1.160 131 S CA 0.656 58.867 58.200 0.018 0.000 1.145 131 S CB 0.964 64.179 63.200 0.024 0.000 0.909 131 S HN 0.895 nan 8.310 nan 0.000 0.487 132 T N 2.699 117.264 114.554 0.019 0.000 2.841 132 T HA 0.495 4.845 4.350 0.000 0.000 0.285 132 T C -0.982 173.727 174.700 0.014 0.000 0.991 132 T CA -0.493 61.621 62.100 0.025 0.000 0.966 132 T CB 1.533 70.433 68.868 0.053 0.000 0.962 132 T HN 0.345 nan 8.240 nan 0.000 0.438 133 L N 5.174 126.396 121.223 -0.002 0.000 2.276 133 L HA 0.612 4.952 4.340 0.000 0.000 0.286 133 L C -0.960 175.920 176.870 0.017 0.000 1.061 133 L CA -0.291 54.545 54.840 -0.007 0.000 0.807 133 L CB 0.129 42.165 42.059 -0.038 0.000 1.177 133 L HN 0.611 nan 8.230 nan 0.000 0.429 134 I N 6.823 127.407 120.570 0.024 0.000 2.406 134 I HA 0.423 4.593 4.170 0.000 0.000 0.290 134 I C -0.712 175.424 176.117 0.032 0.000 0.999 134 I CA -0.439 60.886 61.300 0.041 0.000 1.124 134 I CB 1.502 39.527 38.000 0.043 0.000 1.289 134 I HN 0.496 nan 8.210 nan 0.000 0.441 135 I N 5.606 126.199 120.570 0.039 0.000 2.512 135 I HA 0.301 4.471 4.170 0.000 0.000 0.287 135 I C -0.660 175.480 176.117 0.038 0.000 1.069 135 I CA -0.789 60.531 61.300 0.033 0.000 1.056 135 I CB 1.773 39.790 38.000 0.028 0.000 1.229 135 I HN 0.468 nan 8.210 nan 0.000 0.429 136 N N 7.405 126.125 118.700 0.034 0.000 2.530 136 N HA 0.579 5.319 4.740 0.000 0.000 0.273 136 N C -0.712 174.819 175.510 0.035 0.000 1.173 136 N CA 0.115 53.185 53.050 0.034 0.000 0.967 136 N CB 1.282 39.787 38.487 0.029 0.000 1.109 136 N HN 0.523 nan 8.380 nan 0.000 0.453 137 M N 1.175 120.796 119.600 0.036 0.000 2.575 137 M HA 0.424 4.904 4.480 0.000 0.000 0.284 137 M C -2.555 173.765 176.300 0.034 0.000 1.253 137 M CA -1.819 53.502 55.300 0.035 0.000 0.861 137 M CB 2.776 35.397 32.600 0.034 0.000 1.733 137 M HN 0.164 nan 8.290 nan 0.000 0.462 138 P HA 0.133 nan 4.420 nan 0.000 0.272 138 P C 0.504 177.820 177.300 0.027 0.000 1.240 138 P CA -0.103 63.016 63.100 0.032 0.000 0.791 138 P CB 0.430 32.148 31.700 0.030 0.000 0.978 139 G N 0.494 109.308 108.800 0.023 0.000 2.848 139 G HA2 -0.072 3.888 3.960 0.000 0.000 0.208 139 G HA3 -0.072 3.888 3.960 0.000 0.000 0.208 139 G C 0.356 175.264 174.900 0.013 0.000 1.152 139 G CA -0.037 45.075 45.100 0.019 0.000 0.789 139 G HN 0.463 nan 8.290 nan 0.000 0.531 140 N N 1.078 119.785 118.700 0.011 0.000 2.479 140 N HA 0.101 4.841 4.740 0.000 0.000 0.257 140 N C -1.764 173.752 175.510 0.011 0.000 1.232 140 N CA -1.104 51.950 53.050 0.006 0.000 0.920 140 N CB 1.401 39.890 38.487 0.004 0.000 1.105 140 N HN -0.093 nan 8.380 nan 0.000 0.444 141 P HA -0.065 nan 4.420 nan 0.000 0.215 141 P C 0.772 178.079 177.300 0.012 0.000 1.157 141 P CA 1.226 64.332 63.100 0.011 0.000 0.863 141 P CB 0.311 32.016 31.700 0.007 0.000 0.787 142 N N -0.501 118.205 118.700 0.009 0.000 2.289 142 N HA -0.086 4.654 4.740 0.000 0.000 0.184 142 N C 1.666 177.185 175.510 0.014 0.000 1.016 142 N CA 1.326 54.383 53.050 0.011 0.000 0.872 142 N CB -0.807 37.685 38.487 0.009 0.000 0.973 142 N HN 0.085 nan 8.380 nan 0.000 0.433 143 A N 0.633 123.462 122.820 0.015 0.000 1.898 143 A HA -0.071 4.249 4.320 0.000 0.000 0.216 143 A C 2.380 179.976 177.584 0.021 0.000 1.181 143 A CA 1.241 53.289 52.037 0.019 0.000 0.620 143 A CB -0.667 18.345 19.000 0.020 0.000 0.819 143 A HN 0.104 nan 8.150 nan 0.000 0.442 144 V N -0.107 119.820 119.914 0.021 0.000 2.490 144 V HA -0.227 3.893 4.120 0.000 0.000 0.250 144 V C 2.922 179.029 176.094 0.021 0.000 1.061 144 V CA 1.828 64.142 62.300 0.023 0.000 1.064 144 V CB -1.411 30.426 31.823 0.024 0.000 0.670 144 V HN 0.592 nan 8.190 nan 0.000 0.461 145 A N 0.043 122.874 122.820 0.019 0.000 1.897 145 A HA -0.184 4.136 4.320 0.000 0.000 0.215 145 A C 2.205 179.800 177.584 0.018 0.000 1.181 145 A CA 1.687 53.734 52.037 0.018 0.000 0.620 145 A CB -0.391 18.618 19.000 0.015 0.000 0.821 145 A HN 0.574 nan 8.150 nan 0.000 0.443 146 E N -0.842 119.369 120.200 0.019 0.000 2.047 146 E HA -0.145 4.205 4.350 0.000 0.000 0.191 146 E C 2.040 178.653 176.600 0.021 0.000 0.987 146 E CA 1.299 57.711 56.400 0.019 0.000 0.799 146 E CB -0.373 29.338 29.700 0.019 0.000 0.752 146 E HN 0.629 nan 8.360 nan 0.000 0.449 147 C N 0.323 119.636 119.300 0.023 0.000 2.413 147 C HA -0.141 4.319 4.460 0.000 0.000 0.276 147 C C 2.681 177.686 174.990 0.025 0.000 1.248 147 C CA 0.765 59.798 59.018 0.025 0.000 1.742 147 C CB -0.536 27.219 27.740 0.026 0.000 2.017 147 C HN 0.462 nan 8.230 nan 0.000 0.481 148 M N 0.853 120.467 119.600 0.023 0.000 2.200 148 M HA -0.073 4.407 4.480 0.000 0.000 0.265 148 M C 2.060 178.373 176.300 0.022 0.000 1.066 148 M CA 1.518 56.831 55.300 0.022 0.000 1.127 148 M CB -0.751 31.861 32.600 0.020 0.000 1.379 148 M HN 0.438 nan 8.290 nan 0.000 0.420 149 E N -0.645 119.568 120.200 0.022 0.000 2.153 149 E HA -0.187 4.163 4.350 0.000 0.000 0.194 149 E C 1.690 178.305 176.600 0.025 0.000 0.988 149 E CA 1.238 57.651 56.400 0.022 0.000 0.811 149 E CB -0.047 29.665 29.700 0.020 0.000 0.746 149 E HN 0.602 nan 8.360 nan 0.000 0.466 150 A N 0.375 123.212 122.820 0.028 0.000 1.970 150 A HA -0.010 4.310 4.320 0.000 0.000 0.216 150 A C 2.036 179.643 177.584 0.037 0.000 1.170 150 A CA 0.595 52.653 52.037 0.035 0.000 0.645 150 A CB -0.178 18.846 19.000 0.039 0.000 0.816 150 A HN 0.264 nan 8.150 nan 0.000 0.447 151 L N -1.282 119.960 121.223 0.032 0.000 2.249 151 L HA 0.024 4.364 4.340 0.000 0.000 0.207 151 L C 2.263 179.148 176.870 0.025 0.000 1.090 151 L CA 0.061 54.919 54.840 0.029 0.000 0.802 151 L CB -0.442 41.631 42.059 0.024 0.000 0.947 151 L HN 0.266 nan 8.230 nan 0.000 0.453 152 L N 1.255 122.492 121.223 0.023 0.000 2.064 152 L HA -0.188 4.152 4.340 0.000 0.000 0.216 152 L C -0.245 176.641 176.870 0.027 0.000 1.077 152 L CA 2.360 57.214 54.840 0.023 0.000 0.766 152 L CB -1.667 40.405 42.059 0.022 0.000 0.890 152 L HN 0.130 nan 8.230 nan 0.000 0.435 153 P HA -0.152 nan 4.420 nan 0.000 0.217 153 P C 0.918 178.241 177.300 0.038 0.000 1.148 153 P CA 1.989 65.106 63.100 0.029 0.000 0.828 153 P CB -0.043 31.673 31.700 0.027 0.000 0.783 154 A N -2.574 120.271 122.820 0.041 0.000 2.419 154 A HA 0.175 4.495 4.320 0.000 0.000 0.233 154 A C 1.677 179.289 177.584 0.046 0.000 1.217 154 A CA -0.085 51.987 52.037 0.059 0.000 0.944 154 A CB -0.782 18.247 19.000 0.048 0.000 1.025 154 A HN 0.052 nan 8.150 nan 0.000 0.524 155 L N 0.398 121.634 121.223 0.022 0.000 2.156 155 L HA 0.006 4.346 4.340 0.000 0.000 0.208 155 L C 2.159 179.009 176.870 -0.034 0.000 1.095 155 L CA 2.111 56.943 54.840 -0.013 0.000 0.770 155 L CB -0.411 41.638 42.059 -0.016 0.000 0.914 155 L HN 0.461 nan 8.230 nan 0.000 0.439 156 K N -1.467 118.941 120.400 0.014 0.000 2.002 156 K HA -0.292 4.028 4.320 0.000 0.000 0.209 156 K C 2.292 178.937 176.600 0.075 0.000 1.048 156 K CA 1.724 58.033 56.287 0.036 0.000 0.930 156 K CB -0.317 32.235 32.500 0.087 0.000 0.714 156 K HN 0.363 nan 8.250 nan 0.000 0.438 157 H N 0.299 119.362 119.070 -0.013 0.000 2.422 157 H HA -0.010 4.546 4.556 0.000 0.000 0.298 157 H C 1.596 176.906 175.328 -0.029 0.000 1.098 157 H CA 1.566 57.610 56.048 -0.007 0.000 1.315 157 H CB -0.262 29.499 29.762 -0.002 0.000 1.382 157 H HN 0.385 nan 8.280 nan 0.000 0.523 158 A N 0.241 123.011 122.820 -0.082 0.000 1.877 158 A HA -0.085 4.235 4.320 0.000 0.000 0.216 158 A C 2.629 180.121 177.584 -0.155 0.000 1.186 158 A CA 1.455 53.405 52.037 -0.146 0.000 0.620 158 A CB -0.799 18.142 19.000 -0.099 0.000 0.822 158 A HN 0.446 nan 8.150 nan 0.000 0.443 159 L N -1.120 119.982 121.223 -0.202 0.000 2.109 159 L HA -0.115 4.225 4.340 0.000 0.000 0.207 159 L C 2.604 179.364 176.870 -0.184 0.000 1.086 159 L CA 1.418 56.055 54.840 -0.337 0.000 0.760 159 L CB -0.344 41.224 42.059 -0.819 0.000 0.910 159 L HN 0.367 nan 8.230 nan 0.000 0.437 160 K N -0.155 120.220 120.400 -0.042 0.000 2.057 160 K HA -0.209 4.111 4.320 0.000 0.000 0.207 160 K C 2.186 178.811 176.600 0.042 0.000 1.049 160 K CA 1.400 57.756 56.287 0.115 0.000 0.931 160 K CB 0.011 32.630 32.500 0.198 0.000 0.714 160 K HN 0.328 nan 8.250 nan 0.000 0.440 161 Q N 0.162 119.931 119.800 -0.051 0.000 2.124 161 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 161 Q C 2.012 177.981 176.000 -0.051 0.000 0.977 161 Q CA 1.240 56.989 55.803 -0.090 0.000 0.850 161 Q CB -0.014 28.592 28.738 -0.219 0.000 0.901 161 Q HN 0.376 nan 8.270 nan 0.000 0.429 162 I N 0.306 120.845 120.570 -0.052 0.000 2.676 162 I HA -0.239 3.931 4.170 0.000 0.000 0.259 162 I C 2.147 178.265 176.117 0.002 0.000 1.194 162 I CA 0.916 62.197 61.300 -0.032 0.000 1.473 162 I CB -0.054 37.919 38.000 -0.045 0.000 1.096 162 I HN 0.126 nan 8.210 nan 0.000 0.443 163 K N 0.561 120.977 120.400 0.027 0.000 2.020 163 K HA 0.186 4.506 4.320 0.000 0.000 0.206 163 K C 0.801 177.424 176.600 0.039 0.000 1.038 163 K CA 1.074 57.392 56.287 0.051 0.000 0.947 163 K CB 0.086 32.647 32.500 0.102 0.000 0.744 163 K HN 0.315 nan 8.250 nan 0.000 0.442 164 G N 2.358 111.183 108.800 0.042 0.000 2.213 164 G HA2 -0.058 3.902 3.960 0.000 0.000 0.249 164 G HA3 -0.058 3.902 3.960 0.000 0.000 0.249 164 G C -1.721 173.206 174.900 0.044 0.000 2.618 164 G CA -0.722 44.398 45.100 0.034 0.000 0.788 164 G HN 0.057 nan 8.290 nan 0.000 0.498 165 D N 1.344 121.770 120.400 0.045 0.000 2.367 165 D HA 0.524 5.164 4.640 0.000 0.000 0.255 165 D C 0.502 176.837 176.300 0.058 0.000 1.300 165 D CA 1.326 55.367 54.000 0.068 0.000 0.959 165 D CB 0.523 41.373 40.800 0.084 0.000 1.064 165 D HN 0.963 nan 8.370 nan 0.000 0.509 166 K N 0.000 120.431 120.400 0.052 0.000 2.780 166 K HA 0.000 4.320 4.320 0.000 0.000 0.191 166 K CA 0.000 nan 56.287 nan 0.000 0.838 166 K CB 0.000 nan 32.500 nan 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543