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 1o6j_1_A DATA FIRST_RESID 16 DATA SEQUENCE MSGLKKFFPY STNVLKGAAA DIALPSLAGK TVFFYFSASW CPPCRAFTPQ DATA SEQUENCE LIDFYKAHAE KKNFEVMLIS WDESAEDFKD YYAKMPWLAL PFEDRKGMEF DATA SEQUENCE LTTGFDVKSI PTLVGVEADS GNIITTQART MVVKDPEAKD FPWPNVEAKK 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 16 M HA 0.000 nan 4.480 nan 0.000 0.227 16 M C 0.000 176.342 176.300 0.069 0.000 1.140 16 M CA 0.000 55.339 55.300 0.065 0.000 0.988 16 M CB 0.000 32.645 32.600 0.075 0.000 1.302 17 S N -1.401 114.325 115.700 0.043 0.000 2.413 17 S HA -0.153 4.319 4.470 0.003 0.000 0.237 17 S C 1.828 176.434 174.600 0.011 0.000 1.044 17 S CA 1.871 60.086 58.200 0.025 0.000 1.024 17 S CB -1.056 62.147 63.200 0.005 0.000 0.829 17 S HN 0.677 nan 8.310 nan 0.000 0.475 18 G N 1.811 110.628 108.800 0.027 0.000 2.453 18 G HA2 -0.117 3.844 3.960 0.003 0.000 0.215 18 G HA3 -0.117 3.844 3.960 0.003 0.000 0.215 18 G C 1.344 176.266 174.900 0.037 0.000 1.201 18 G CA 0.966 46.073 45.100 0.011 0.000 0.784 18 G HN 0.496 nan 8.290 nan 0.000 0.545 19 L N 0.660 122.007 121.223 0.206 0.000 2.083 19 L HA 0.075 4.417 4.340 0.003 0.000 0.209 19 L C 2.681 179.823 176.870 0.454 0.000 1.083 19 L CA 1.767 56.874 54.840 0.445 0.000 0.752 19 L CB -0.318 41.986 42.059 0.409 0.000 0.899 19 L HN 0.141 nan 8.230 nan 0.000 0.433 20 K N -0.915 119.638 120.400 0.256 0.000 2.283 20 K HA -0.182 4.140 4.320 0.003 0.000 0.202 20 K C 1.978 178.647 176.600 0.115 0.000 1.048 20 K CA 0.698 57.133 56.287 0.247 0.000 0.948 20 K CB -0.034 32.544 32.500 0.129 0.000 0.742 20 K HN 0.061 nan 8.250 nan 0.000 0.458 21 K N 0.346 120.694 120.400 -0.087 0.000 2.211 21 K HA -0.100 4.221 4.320 0.003 0.000 0.204 21 K C 1.178 177.633 176.600 -0.241 0.000 1.047 21 K CA 1.226 57.367 56.287 -0.243 0.000 0.935 21 K CB -0.097 32.140 32.500 -0.439 0.000 0.728 21 K HN 0.051 nan 8.250 nan 0.000 0.452 22 F N -1.342 118.620 119.950 0.020 0.000 2.789 22 F HA 0.176 4.706 4.527 0.005 0.000 0.300 22 F C -0.022 175.413 175.800 -0.607 0.000 1.132 22 F CA 0.135 57.972 58.000 -0.272 0.000 1.404 22 F CB 0.125 38.830 39.000 -0.490 0.000 1.114 22 F HN -0.194 nan 8.300 nan 0.000 0.584 23 F N 0.750 120.804 119.950 0.174 0.000 2.710 23 F HA 0.342 4.869 4.527 0.001 0.000 0.345 23 F C -1.776 173.952 175.800 -0.119 0.000 1.362 23 F CA -2.234 55.797 58.000 0.052 0.000 1.175 23 F CB 0.446 39.509 39.000 0.104 0.000 1.561 23 F HN -0.254 nan 8.300 nan 0.000 0.593 24 P HA -0.125 nan 4.420 nan 0.000 0.221 24 P C 0.540 177.601 177.300 -0.400 0.000 1.150 24 P CA 1.557 64.335 63.100 -0.537 0.000 0.800 24 P CB 0.125 31.115 31.700 -1.183 0.000 0.787 25 Y N -1.251 119.052 120.300 0.004 0.000 2.612 25 Y HA 0.340 4.892 4.550 0.003 0.000 0.250 25 Y C 0.546 176.476 175.900 0.050 0.000 1.175 25 Y CA -0.584 57.521 58.100 0.009 0.000 1.205 25 Y CB 0.863 39.312 38.460 -0.019 0.000 1.201 25 Y HN -0.177 nan 8.280 nan 0.000 0.532 26 S N -0.519 115.299 115.700 0.196 0.000 2.546 26 S HA 0.195 4.667 4.470 0.003 0.000 0.272 26 S C 0.639 175.279 174.600 0.066 0.000 1.140 26 S CA -0.566 57.710 58.200 0.126 0.000 0.920 26 S CB 1.650 64.925 63.200 0.126 0.000 1.083 26 S HN 0.338 nan 8.310 nan 0.000 0.476 27 T N -1.172 113.396 114.554 0.024 0.000 3.015 27 T HA 0.256 4.607 4.350 0.003 0.000 0.250 27 T C 0.317 174.990 174.700 -0.046 0.000 1.057 27 T CA 0.087 62.186 62.100 -0.002 0.000 1.066 27 T CB -0.058 68.821 68.868 0.018 0.000 0.959 27 T HN 0.433 nan 8.240 nan 0.000 0.488 28 N N 1.374 120.048 118.700 -0.042 0.000 2.265 28 N HA 0.624 5.366 4.740 0.003 0.000 0.300 28 N C -0.970 174.506 175.510 -0.056 0.000 1.148 28 N CA -0.519 52.506 53.050 -0.042 0.000 0.772 28 N CB 2.897 41.385 38.487 0.002 0.000 1.434 28 N HN 0.275 nan 8.380 nan 0.000 0.481 29 V N -1.603 118.284 119.914 -0.045 0.000 3.113 29 V HA 0.616 4.738 4.120 0.003 0.000 0.316 29 V C -0.205 175.923 176.094 0.057 0.000 1.125 29 V CA -1.005 61.287 62.300 -0.014 0.000 1.026 29 V CB 1.349 33.144 31.823 -0.047 0.000 1.080 29 V HN 0.294 nan 8.190 nan 0.000 0.444 30 L N 1.807 123.084 121.223 0.090 0.000 2.453 30 L HA 0.551 4.893 4.340 0.003 0.000 0.261 30 L C 0.340 177.344 176.870 0.224 0.000 1.179 30 L CA 0.471 55.407 54.840 0.160 0.000 0.813 30 L CB 0.389 42.558 42.059 0.184 0.000 1.110 30 L HN 0.945 nan 8.230 nan 0.000 0.466 31 K N 1.000 121.557 120.400 0.263 0.000 2.832 31 K HA 0.434 4.756 4.320 0.003 0.000 0.243 31 K C 0.373 177.080 176.600 0.179 0.000 1.117 31 K CA 0.432 56.869 56.287 0.250 0.000 1.068 31 K CB 0.187 32.784 32.500 0.161 0.000 1.286 31 K HN 0.742 nan 8.250 nan 0.000 0.553 32 G N 2.197 111.092 108.800 0.159 0.000 2.677 32 G HA2 -0.499 3.463 3.960 0.003 0.000 0.321 32 G HA3 -0.499 3.463 3.960 0.003 0.000 0.321 32 G C 0.918 175.844 174.900 0.044 0.000 1.181 32 G CA 0.710 45.779 45.100 -0.051 0.000 0.965 32 G HN 0.723 nan 8.290 nan 0.000 0.548 33 A N 0.623 123.459 122.820 0.028 0.000 1.855 33 A HA 0.637 4.958 4.320 0.003 0.000 0.213 33 A C 2.019 179.650 177.584 0.078 0.000 1.195 33 A CA 2.262 54.326 52.037 0.046 0.000 0.610 33 A CB -0.891 18.122 19.000 0.021 0.000 0.837 33 A HN 2.386 nan 8.150 nan 0.000 0.444 34 A N -0.473 122.392 122.820 0.075 0.000 2.440 34 A HA 0.544 4.866 4.320 0.003 0.000 0.251 34 A C 0.564 178.213 177.584 0.107 0.000 1.089 34 A CA 0.317 52.402 52.037 0.079 0.000 0.779 34 A CB 0.108 19.145 19.000 0.062 0.000 1.022 34 A HN 1.310 nan 8.150 nan 0.000 0.492 35 A N 1.764 124.641 122.820 0.095 0.000 2.965 35 A HA 0.415 4.736 4.320 0.003 0.000 0.304 35 A C 0.454 178.080 177.584 0.070 0.000 1.214 35 A CA -0.059 52.037 52.037 0.098 0.000 0.977 35 A CB -0.092 18.966 19.000 0.098 0.000 1.127 35 A HN 0.728 nan 8.150 nan 0.000 0.572 36 D N -0.268 120.171 120.400 0.065 0.000 2.441 36 D HA 0.124 4.765 4.640 0.003 0.000 0.210 36 D C 0.420 176.746 176.300 0.042 0.000 1.102 36 D CA 0.087 54.116 54.000 0.048 0.000 0.840 36 D CB 0.285 41.111 40.800 0.044 0.000 0.990 36 D HN 0.282 nan 8.370 nan 0.000 0.505 37 I N 2.318 122.919 120.570 0.051 0.000 2.752 37 I HA -0.008 4.164 4.170 0.003 0.000 0.286 37 I C 0.828 176.956 176.117 0.019 0.000 1.180 37 I CA -0.143 61.184 61.300 0.044 0.000 1.404 37 I CB -0.404 37.634 38.000 0.063 0.000 1.389 37 I HN -0.116 nan 8.210 nan 0.000 0.549 38 A N 7.324 130.155 122.820 0.018 0.000 2.328 38 A HA 0.439 4.761 4.320 0.003 0.000 0.284 38 A C 1.263 178.849 177.584 0.003 0.000 1.160 38 A CA -0.590 51.450 52.037 0.005 0.000 0.818 38 A CB 0.604 19.614 19.000 0.016 0.000 1.087 38 A HN 0.807 nan 8.150 nan 0.000 0.504 39 L N 2.438 123.645 121.223 -0.026 0.000 2.010 39 L HA -0.193 4.148 4.340 0.003 0.000 0.219 39 L C -0.519 176.377 176.870 0.044 0.000 1.077 39 L CA 1.874 56.707 54.840 -0.013 0.000 0.773 39 L CB -1.514 40.526 42.059 -0.031 0.000 0.892 39 L HN 0.502 nan 8.230 nan 0.000 0.436 40 P HA -0.184 nan 4.420 nan 0.000 0.220 40 P C 1.604 178.935 177.300 0.052 0.000 1.144 40 P CA 1.671 64.803 63.100 0.053 0.000 0.800 40 P CB -0.152 31.573 31.700 0.042 0.000 0.772 41 S N -1.602 114.126 115.700 0.047 0.000 2.603 41 S HA -0.016 4.456 4.470 0.003 0.000 0.229 41 S C 1.360 175.995 174.600 0.059 0.000 0.972 41 S CA 0.554 58.783 58.200 0.048 0.000 0.935 41 S CB -1.218 62.009 63.200 0.044 0.000 0.769 41 S HN 0.148 nan 8.310 nan 0.000 0.536 42 L N 1.213 122.479 121.223 0.072 0.000 2.628 42 L HA 0.428 4.770 4.340 0.003 0.000 0.229 42 L C 1.228 178.148 176.870 0.083 0.000 1.137 42 L CA -0.262 54.630 54.840 0.087 0.000 0.909 42 L CB -0.495 41.630 42.059 0.111 0.000 1.137 42 L HN 0.320 nan 8.230 nan 0.000 0.470 43 A N 0.212 123.075 122.820 0.071 0.000 2.561 43 A HA 0.349 4.671 4.320 0.003 0.000 0.234 43 A C 1.564 179.183 177.584 0.058 0.000 1.055 43 A CA 0.854 52.930 52.037 0.065 0.000 0.756 43 A CB -0.193 18.838 19.000 0.053 0.000 0.986 43 A HN 0.610 nan 8.150 nan 0.000 0.505 44 G N 1.378 110.211 108.800 0.056 0.000 2.284 44 G HA2 -0.275 3.687 3.960 0.003 0.000 0.261 44 G HA3 -0.275 3.687 3.960 0.003 0.000 0.261 44 G C 0.455 175.392 174.900 0.061 0.000 0.997 44 G CA 1.050 46.180 45.100 0.051 0.000 0.621 44 G HN 0.891 nan 8.290 nan 0.000 0.534 45 K N 0.396 120.841 120.400 0.074 0.000 2.098 45 K HA 0.545 4.867 4.320 0.003 0.000 0.244 45 K C -0.051 176.600 176.600 0.084 0.000 1.014 45 K CA -0.177 56.170 56.287 0.100 0.000 0.917 45 K CB 0.714 33.283 32.500 0.115 0.000 1.072 45 K HN 0.070 nan 8.250 nan 0.000 0.477 46 T N 1.174 115.806 114.554 0.130 0.000 2.837 46 T HA 0.304 4.656 4.350 0.003 0.000 0.285 46 T C -0.598 174.103 174.700 0.001 0.000 0.984 46 T CA -0.590 61.509 62.100 -0.001 0.000 1.049 46 T CB 0.922 69.808 68.868 0.031 0.000 0.947 46 T HN 0.138 nan 8.240 nan 0.000 0.472 47 V N 4.248 124.017 119.914 -0.240 0.000 2.540 47 V HA 0.523 4.645 4.120 0.003 0.000 0.302 47 V C -0.925 174.802 176.094 -0.612 0.000 1.035 47 V CA -0.878 61.278 62.300 -0.240 0.000 0.873 47 V CB 1.372 33.065 31.823 -0.218 0.000 0.992 47 V HN 0.772 nan 8.190 nan 0.000 0.428 48 F N 4.233 124.034 119.950 -0.247 0.000 2.411 48 F HA 0.627 5.157 4.527 0.004 0.000 0.352 48 F C -0.213 175.377 175.800 -0.349 0.000 1.123 48 F CA -0.572 57.235 58.000 -0.323 0.000 1.044 48 F CB 1.362 40.264 39.000 -0.163 0.000 1.135 48 F HN 0.306 nan 8.300 nan 0.000 0.461 49 F N 3.710 123.650 119.950 -0.016 0.000 2.424 49 F HA 0.186 4.714 4.527 0.002 0.000 0.356 49 F C -0.282 175.477 175.800 -0.068 0.000 1.110 49 F CA -1.199 56.716 58.000 -0.141 0.000 1.161 49 F CB 0.194 39.005 39.000 -0.315 0.000 1.115 49 F HN 0.289 nan 8.300 nan 0.000 0.507 50 Y N 5.138 125.372 120.300 -0.111 0.000 2.417 50 Y HA 0.458 5.010 4.550 0.002 0.000 0.336 50 Y C -1.340 174.474 175.900 -0.144 0.000 0.961 50 Y CA -2.284 55.755 58.100 -0.101 0.000 1.215 50 Y CB 0.002 38.345 38.460 -0.195 0.000 1.120 50 Y HN 0.372 nan 8.280 nan 0.000 0.499 51 F N 4.260 124.038 119.950 -0.287 0.000 2.421 51 F HA 0.503 5.031 4.527 0.002 0.000 0.358 51 F C 0.667 175.970 175.800 -0.829 0.000 1.115 51 F CA 0.154 57.848 58.000 -0.509 0.000 1.160 51 F CB 1.063 39.748 39.000 -0.525 0.000 1.123 51 F HN 0.428 nan 8.300 nan 0.000 0.508 52 S N 2.067 117.393 115.700 -0.623 0.000 2.643 52 S HA 0.930 5.402 4.470 0.003 0.000 0.270 52 S C -1.603 172.814 174.600 -0.305 0.000 1.166 52 S CA -0.280 57.581 58.200 -0.566 0.000 0.815 52 S CB 1.531 64.262 63.200 -0.781 0.000 1.139 52 S HN 0.965 nan 8.310 nan 0.000 0.472 53 A N 0.639 123.185 122.820 -0.456 0.000 2.599 53 A HA 0.613 4.934 4.320 0.003 0.000 0.294 53 A C 0.607 177.483 177.584 -1.180 0.000 1.055 53 A CA 0.175 51.779 52.037 -0.722 0.000 0.683 53 A CB 0.556 19.000 19.000 -0.927 0.000 1.278 53 A HN 1.489 nan 8.150 nan 0.000 0.412 54 S N 0.503 115.467 115.700 -1.226 0.000 2.402 54 S HA -0.131 4.341 4.470 0.003 0.000 0.229 54 S C 1.401 175.785 174.600 -0.359 0.000 1.021 54 S CA 1.569 59.218 58.200 -0.920 0.000 0.974 54 S CB -0.581 62.337 63.200 -0.470 0.000 0.800 54 S HN 1.300 nan 8.310 nan 0.000 0.484 55 W N 0.680 121.887 121.300 -0.156 0.000 3.077 55 W HA 0.413 5.075 4.660 0.003 0.000 0.245 55 W C 0.346 176.854 176.519 -0.018 0.000 1.316 55 W CA -0.779 56.535 57.345 -0.050 0.000 1.537 55 W CB -1.154 28.305 29.460 -0.000 0.000 1.131 55 W HN 0.302 nan 8.180 nan 0.000 0.695 56 C N 4.634 123.768 119.300 -0.277 0.000 2.239 56 C HA 0.306 4.768 4.460 0.003 0.000 0.325 56 C C -0.481 174.470 174.990 -0.066 0.000 1.231 56 C CA -1.967 56.929 59.018 -0.204 0.000 1.652 56 C CB 0.538 27.936 27.740 -0.570 0.000 2.284 56 C HN -0.079 nan 8.230 nan 0.000 0.499 57 P HA -0.074 nan 4.420 nan 0.000 0.215 57 P C -1.410 175.921 177.300 0.050 0.000 1.157 57 P CA 2.024 65.155 63.100 0.051 0.000 0.868 57 P CB -0.707 31.036 31.700 0.071 0.000 0.788 58 P HA -0.100 nan 4.420 nan 0.000 0.218 58 P C 1.083 178.449 177.300 0.111 0.000 1.149 58 P CA 1.208 64.343 63.100 0.059 0.000 0.817 58 P CB -0.629 31.085 31.700 0.023 0.000 0.785 59 C N -0.146 119.195 119.300 0.068 0.000 2.446 59 C HA -0.036 4.426 4.460 0.003 0.000 0.277 59 C C 2.996 178.122 174.990 0.227 0.000 1.275 59 C CA 0.691 59.812 59.018 0.171 0.000 1.727 59 C CB -1.708 26.034 27.740 0.005 0.000 2.010 59 C HN 0.262 nan 8.230 nan 0.000 0.486 60 R N 1.091 121.671 120.500 0.132 0.000 2.096 60 R HA -0.108 4.233 4.340 0.003 0.000 0.235 60 R C 2.149 178.528 176.300 0.132 0.000 1.127 60 R CA 1.704 57.889 56.100 0.142 0.000 0.968 60 R CB -0.305 30.049 30.300 0.089 0.000 0.861 60 R HN 0.491 nan 8.270 nan 0.000 0.440 61 A N -0.037 122.860 122.820 0.129 0.000 1.929 61 A HA -0.114 4.208 4.320 0.003 0.000 0.216 61 A C 1.869 179.547 177.584 0.158 0.000 1.176 61 A CA 0.820 52.928 52.037 0.118 0.000 0.628 61 A CB -0.566 18.496 19.000 0.103 0.000 0.816 61 A HN 0.499 nan 8.150 nan 0.000 0.444 62 F N 1.227 121.217 119.950 0.066 0.000 2.234 62 F HA -0.042 4.486 4.527 0.002 0.000 0.296 62 F C 2.339 178.184 175.800 0.075 0.000 1.089 62 F CA 1.930 59.964 58.000 0.056 0.000 1.343 62 F CB -0.751 38.285 39.000 0.059 0.000 1.040 62 F HN 0.175 nan 8.300 nan 0.000 0.498 63 T N 2.157 116.728 114.554 0.027 0.000 2.665 63 T HA -0.156 4.196 4.350 0.003 0.000 0.268 63 T C -0.530 174.073 174.700 -0.162 0.000 1.035 63 T CA 2.261 64.324 62.100 -0.063 0.000 1.151 63 T CB -1.308 67.678 68.868 0.196 0.000 0.862 63 T HN 0.210 nan 8.240 nan 0.000 0.438 64 P HA -0.076 nan 4.420 nan 0.000 0.216 64 P C 1.602 178.837 177.300 -0.109 0.000 1.150 64 P CA 1.166 64.215 63.100 -0.085 0.000 0.837 64 P CB -0.107 31.570 31.700 -0.040 0.000 0.786 65 Q N -0.920 118.773 119.800 -0.178 0.000 2.050 65 Q HA -0.153 4.189 4.340 0.003 0.000 0.202 65 Q C 2.121 177.997 176.000 -0.206 0.000 0.980 65 Q CA 1.065 56.771 55.803 -0.161 0.000 0.840 65 Q CB -0.985 27.667 28.738 -0.143 0.000 0.898 65 Q HN 0.172 nan 8.270 nan 0.000 0.424 66 L N 0.904 121.804 121.223 -0.539 0.000 2.083 66 L HA -0.132 4.209 4.340 0.003 0.000 0.209 66 L C 1.966 178.901 176.870 0.108 0.000 1.083 66 L CA 1.487 56.099 54.840 -0.380 0.000 0.752 66 L CB -0.260 41.310 42.059 -0.816 0.000 0.899 66 L HN 0.214 nan 8.230 nan 0.000 0.433 67 I N -0.596 120.035 120.570 0.102 0.000 2.361 67 I HA -0.257 3.914 4.170 0.003 0.000 0.251 67 I C 1.911 178.133 176.117 0.176 0.000 1.133 67 I CA 1.124 62.517 61.300 0.155 0.000 1.413 67 I CB -0.472 37.479 38.000 -0.081 0.000 1.073 67 I HN 0.305 nan 8.210 nan 0.000 0.424 68 D N 0.619 121.082 120.400 0.104 0.000 2.097 68 D HA -0.193 4.449 4.640 0.003 0.000 0.197 68 D C 1.941 178.311 176.300 0.117 0.000 0.984 68 D CA 1.219 55.263 54.000 0.073 0.000 0.826 68 D CB -0.365 40.460 40.800 0.041 0.000 0.973 68 D HN 0.204 nan 8.370 nan 0.000 0.460 69 F N 0.536 120.526 119.950 0.066 0.000 2.126 69 F HA -0.267 4.261 4.527 0.002 0.000 0.299 69 F C 2.344 178.279 175.800 0.226 0.000 1.096 69 F CA 1.322 59.405 58.000 0.138 0.000 1.255 69 F CB -0.475 38.632 39.000 0.179 0.000 0.997 69 F HN -0.028 nan 8.300 nan 0.000 0.479 70 Y N 0.895 121.455 120.300 0.433 0.000 2.181 70 Y HA -0.209 4.342 4.550 0.002 0.000 0.288 70 Y C 2.335 178.269 175.900 0.057 0.000 1.146 70 Y CA 1.983 60.300 58.100 0.362 0.000 1.164 70 Y CB -0.304 38.427 38.460 0.452 0.000 0.982 70 Y HN -0.027 nan 8.280 nan 0.000 0.515 71 K N -0.291 120.179 120.400 0.117 0.000 2.148 71 K HA -0.116 4.205 4.320 0.003 0.000 0.204 71 K C 2.249 178.702 176.600 -0.245 0.000 1.050 71 K CA 0.945 57.183 56.287 -0.083 0.000 0.942 71 K CB -0.226 32.261 32.500 -0.022 0.000 0.724 71 K HN 0.399 nan 8.250 nan 0.000 0.446 72 A N 0.914 123.522 122.820 -0.353 0.000 1.897 72 A HA -0.117 4.205 4.320 0.003 0.000 0.215 72 A C 1.521 178.687 177.584 -0.696 0.000 1.181 72 A CA 1.153 52.820 52.037 -0.618 0.000 0.620 72 A CB -0.275 18.159 19.000 -0.942 0.000 0.821 72 A HN 0.258 nan 8.150 nan 0.000 0.443 73 H N -1.782 117.101 119.070 -0.310 0.000 2.885 73 H HA 0.393 4.951 4.556 0.003 0.000 0.260 73 H C 2.285 177.343 175.328 -0.449 0.000 0.985 73 H CA 0.512 56.372 56.048 -0.313 0.000 1.210 73 H CB -0.427 29.118 29.762 -0.363 0.000 1.466 73 H HN 0.477 nan 8.280 nan 0.000 0.493 74 A N 1.835 124.202 122.820 -0.756 0.000 1.896 74 A HA -0.265 4.057 4.320 0.003 0.000 0.220 74 A C 2.336 179.453 177.584 -0.779 0.000 1.206 74 A CA 2.233 53.388 52.037 -1.470 0.000 0.647 74 A CB -0.285 17.747 19.000 -1.612 0.000 0.828 74 A HN 0.268 nan 8.150 nan 0.000 0.455 75 E N -0.365 119.537 120.200 -0.496 0.000 2.028 75 E HA -0.149 4.203 4.350 0.003 0.000 0.190 75 E C 2.010 178.493 176.600 -0.196 0.000 0.984 75 E CA 1.132 57.357 56.400 -0.291 0.000 0.800 75 E CB -0.189 29.375 29.700 -0.228 0.000 0.758 75 E HN 0.434 nan 8.360 nan 0.000 0.448 76 K N 0.726 121.023 120.400 -0.172 0.000 2.001 76 K HA -0.074 4.248 4.320 0.003 0.000 0.208 76 K C 1.898 178.443 176.600 -0.092 0.000 1.048 76 K CA 0.859 57.083 56.287 -0.107 0.000 0.932 76 K CB -0.249 32.205 32.500 -0.077 0.000 0.715 76 K HN -0.016 nan 8.250 nan 0.000 0.437 77 K N 1.129 121.460 120.400 -0.115 0.000 2.525 77 K HA -0.051 4.271 4.320 0.003 0.000 0.192 77 K C 0.052 176.712 176.600 0.099 0.000 1.029 77 K CA -0.015 56.222 56.287 -0.082 0.000 1.029 77 K CB -0.646 31.629 32.500 -0.374 0.000 0.814 77 K HN 0.202 nan 8.250 nan 0.000 0.503 78 N N 0.661 119.359 118.700 -0.003 0.000 2.696 78 N HA -0.218 4.524 4.740 0.003 0.000 0.256 78 N C -0.989 174.637 175.510 0.193 0.000 1.031 78 N CA 0.484 53.553 53.050 0.032 0.000 0.730 78 N CB -1.512 37.011 38.487 0.061 0.000 0.894 78 N HN 0.298 nan 8.380 nan 0.000 0.544 79 F N -1.301 118.720 119.950 0.118 0.000 2.640 79 F HA 0.909 5.437 4.527 0.002 0.000 0.324 79 F C 0.089 176.034 175.800 0.242 0.000 1.077 79 F CA -1.199 56.947 58.000 0.243 0.000 0.965 79 F CB 1.526 40.834 39.000 0.513 0.000 1.351 79 F HN 0.060 nan 8.300 nan 0.000 0.487 80 E N 0.746 121.271 120.200 0.541 0.000 2.416 80 E HA 0.648 5.000 4.350 0.003 0.000 0.273 80 E C -1.936 174.993 176.600 0.547 0.000 0.935 80 E CA -0.928 55.759 56.400 0.477 0.000 0.784 80 E CB 2.337 32.214 29.700 0.295 0.000 1.301 80 E HN 1.006 nan 8.360 nan 0.000 0.454 81 V N 1.987 122.129 119.914 0.381 0.000 2.823 81 V HA 0.756 4.878 4.120 0.003 0.000 0.312 81 V C -1.183 174.890 176.094 -0.034 0.000 1.072 81 V CA -0.729 61.590 62.300 0.031 0.000 0.937 81 V CB 1.697 33.253 31.823 -0.446 0.000 1.013 81 V HN 0.838 nan 8.190 nan 0.000 0.430 82 M N 5.672 125.274 119.600 0.004 0.000 2.204 82 M HA 0.519 5.001 4.480 0.003 0.000 0.293 82 M C -1.482 174.896 176.300 0.130 0.000 0.994 82 M CA -0.934 54.461 55.300 0.158 0.000 0.925 82 M CB 1.656 34.457 32.600 0.335 0.000 1.577 82 M HN 0.925 nan 8.290 nan 0.000 0.439 83 L N 6.527 127.860 121.223 0.184 0.000 2.462 83 L HA 0.336 4.677 4.340 0.003 0.000 0.272 83 L C -1.134 175.786 176.870 0.083 0.000 1.166 83 L CA 0.506 55.450 54.840 0.172 0.000 0.880 83 L CB 0.331 42.547 42.059 0.261 0.000 1.142 83 L HN 0.535 nan 8.230 nan 0.000 0.473 84 I N 5.143 125.666 120.570 -0.078 0.000 2.428 84 I HA 0.193 4.365 4.170 0.003 0.000 0.279 84 I C 0.253 176.394 176.117 0.040 0.000 1.040 84 I CA -0.135 61.089 61.300 -0.127 0.000 1.171 84 I CB 0.591 38.211 38.000 -0.632 0.000 1.312 84 I HN 0.675 nan 8.210 nan 0.000 0.470 85 S N 5.220 121.091 115.700 0.286 0.000 2.545 85 S HA 0.234 4.705 4.470 0.003 0.000 0.275 85 S C -0.075 174.874 174.600 0.582 0.000 1.299 85 S CA -0.128 58.333 58.200 0.435 0.000 1.048 85 S CB 0.502 64.155 63.200 0.756 0.000 0.938 85 S HN 0.494 nan 8.310 nan 0.000 0.496 86 W N 2.808 124.259 121.300 0.252 0.000 3.223 86 W HA 0.357 5.018 4.660 0.002 0.000 0.389 86 W C 0.133 176.948 176.519 0.494 0.000 1.118 86 W CA -1.413 56.125 57.345 0.323 0.000 1.902 86 W CB -0.592 29.046 29.460 0.297 0.000 1.094 86 W HN 0.621 nan 8.180 nan 0.000 0.666 87 D N 0.532 121.334 120.400 0.670 0.000 2.382 87 D HA -0.007 4.634 4.640 0.003 0.000 0.240 87 D C 0.912 177.609 176.300 0.661 0.000 1.146 87 D CA 0.562 54.947 54.000 0.643 0.000 0.897 87 D CB 1.147 42.249 40.800 0.504 0.000 1.197 87 D HN 0.198 nan 8.370 nan 0.000 0.432 88 E N -0.301 120.186 120.200 0.478 0.000 2.476 88 E HA 0.061 4.412 4.350 0.003 0.000 0.196 88 E C 0.126 176.921 176.600 0.326 0.000 1.029 88 E CA -0.030 56.592 56.400 0.370 0.000 0.896 88 E CB 0.559 30.363 29.700 0.172 0.000 1.012 88 E HN 0.332 nan 8.360 nan 0.000 0.475 89 S N -1.337 114.444 115.700 0.135 0.000 2.556 89 S HA 0.553 5.025 4.470 0.003 0.000 0.271 89 S C 0.660 174.782 174.600 -0.796 0.000 1.135 89 S CA -0.288 57.836 58.200 -0.127 0.000 0.858 89 S CB 1.854 65.036 63.200 -0.029 0.000 1.114 89 S HN -0.040 nan 8.310 nan 0.000 0.468 90 A N 1.279 123.561 122.820 -0.897 0.000 1.978 90 A HA -0.084 4.237 4.320 0.003 0.000 0.220 90 A C 1.966 179.379 177.584 -0.285 0.000 1.170 90 A CA 1.948 53.468 52.037 -0.863 0.000 0.636 90 A CB -1.057 17.776 19.000 -0.278 0.000 0.810 90 A HN 1.009 nan 8.150 nan 0.000 0.448 91 E N -0.252 119.859 120.200 -0.147 0.000 2.046 91 E HA -0.223 4.129 4.350 0.003 0.000 0.190 91 E C 1.334 177.944 176.600 0.017 0.000 0.982 91 E CA 1.256 57.642 56.400 -0.023 0.000 0.800 91 E CB -0.193 29.502 29.700 -0.008 0.000 0.756 91 E HN 0.479 nan 8.360 nan 0.000 0.449 92 D N 0.215 120.620 120.400 0.008 0.000 2.104 92 D HA -0.193 4.449 4.640 0.003 0.000 0.194 92 D C 1.678 178.057 176.300 0.131 0.000 0.994 92 D CA 1.120 55.163 54.000 0.072 0.000 0.830 92 D CB -0.538 40.321 40.800 0.098 0.000 0.959 92 D HN 0.249 nan 8.370 nan 0.000 0.452 93 F N 1.829 121.741 119.950 -0.064 0.000 2.069 93 F HA -0.236 4.293 4.527 0.003 0.000 0.298 93 F C 2.252 178.136 175.800 0.140 0.000 1.113 93 F CA 1.881 59.918 58.000 0.062 0.000 1.214 93 F CB -0.151 38.788 39.000 -0.102 0.000 0.978 93 F HN -0.189 nan 8.300 nan 0.000 0.474 94 K N 0.076 120.624 120.400 0.247 0.000 2.074 94 K HA -0.242 4.080 4.320 0.003 0.000 0.209 94 K C 1.788 178.408 176.600 0.033 0.000 1.048 94 K CA 2.190 58.574 56.287 0.161 0.000 0.926 94 K CB -0.379 32.221 32.500 0.168 0.000 0.713 94 K HN 0.326 nan 8.250 nan 0.000 0.444 95 D N -0.671 119.758 120.400 0.048 0.000 2.123 95 D HA -0.151 4.491 4.640 0.003 0.000 0.200 95 D C 1.715 178.043 176.300 0.046 0.000 0.976 95 D CA 0.939 54.959 54.000 0.033 0.000 0.831 95 D CB -0.320 40.513 40.800 0.055 0.000 0.974 95 D HN 0.342 nan 8.370 nan 0.000 0.469 96 Y N 0.067 120.323 120.300 -0.073 0.000 2.145 96 Y HA -0.344 4.208 4.550 0.003 0.000 0.286 96 Y C 2.405 178.244 175.900 -0.101 0.000 1.145 96 Y CA 1.223 59.279 58.100 -0.073 0.000 1.148 96 Y CB -0.104 38.328 38.460 -0.047 0.000 0.981 96 Y HN -0.068 nan 8.280 nan 0.000 0.507 97 Y N 0.651 120.723 120.300 -0.379 0.000 2.352 97 Y HA -0.104 4.448 4.550 0.003 0.000 0.292 97 Y C 2.209 177.893 175.900 -0.359 0.000 1.136 97 Y CA 0.646 58.454 58.100 -0.486 0.000 1.227 97 Y CB -0.854 37.225 38.460 -0.636 0.000 0.991 97 Y HN 0.190 nan 8.280 nan 0.000 0.545 98 A N 0.601 123.193 122.820 -0.379 0.000 1.978 98 A HA -0.204 4.118 4.320 0.003 0.000 0.220 98 A C 2.080 179.423 177.584 -0.402 0.000 1.170 98 A CA 1.761 53.562 52.037 -0.394 0.000 0.636 98 A CB -0.534 18.350 19.000 -0.194 0.000 0.810 98 A HN 0.513 nan 8.150 nan 0.000 0.448 99 K N -1.140 119.043 120.400 -0.363 0.000 2.551 99 K HA 0.193 4.515 4.320 0.003 0.000 0.192 99 K C -0.166 176.141 176.600 -0.487 0.000 1.027 99 K CA 0.190 56.270 56.287 -0.343 0.000 1.059 99 K CB -0.087 32.261 32.500 -0.253 0.000 0.831 99 K HN 0.512 nan 8.250 nan 0.000 0.508 100 M N 0.772 119.973 119.600 -0.665 0.000 2.528 100 M HA 0.195 4.677 4.480 0.003 0.000 0.321 100 M C -1.817 173.937 176.300 -0.911 0.000 1.153 100 M CA -1.994 52.734 55.300 -0.954 0.000 0.951 100 M CB 1.958 33.922 32.600 -1.061 0.000 1.705 100 M HN -0.223 nan 8.290 nan 0.000 0.451 101 P HA 0.051 nan 4.420 nan 0.000 0.245 101 P C -0.612 176.482 177.300 -0.343 0.000 1.203 101 P CA 0.669 63.442 63.100 -0.544 0.000 0.792 101 P CB 0.136 31.616 31.700 -0.366 0.000 0.997 102 W N 0.311 121.467 121.300 -0.240 0.000 2.090 102 W HA 0.573 5.234 4.660 0.003 0.000 0.609 102 W C -0.098 176.513 176.519 0.155 0.000 1.671 102 W CA -0.907 56.358 57.345 -0.135 0.000 1.756 102 W CB -1.356 27.859 29.460 -0.408 0.000 2.998 102 W HN -0.396 nan 8.180 nan 0.000 0.761 103 L N 1.167 122.741 121.223 0.585 0.000 2.448 103 L HA 0.749 5.090 4.340 0.003 0.000 0.258 103 L C 0.019 177.081 176.870 0.319 0.000 1.104 103 L CA -1.310 53.778 54.840 0.413 0.000 0.800 103 L CB 0.474 42.702 42.059 0.281 0.000 1.241 103 L HN 0.691 nan 8.230 nan 0.000 0.472 104 A N 0.892 123.740 122.820 0.046 0.000 2.520 104 A HA 0.609 4.931 4.320 0.003 0.000 0.298 104 A C -1.528 176.081 177.584 0.042 0.000 1.051 104 A CA -0.563 51.411 52.037 -0.105 0.000 0.690 104 A CB 1.216 19.789 19.000 -0.713 0.000 1.281 104 A HN 0.534 nan 8.150 nan 0.000 0.402 105 L N 3.586 124.884 121.223 0.124 0.000 2.360 105 L HA 0.496 4.837 4.340 0.003 0.000 0.276 105 L C -2.086 174.848 176.870 0.106 0.000 1.121 105 L CA -1.320 53.603 54.840 0.139 0.000 0.845 105 L CB 0.210 42.387 42.059 0.195 0.000 1.143 105 L HN 0.436 nan 8.230 nan 0.000 0.452 106 P HA -0.087 nan 4.420 nan 0.000 0.266 106 P C 0.512 177.694 177.300 -0.196 0.000 1.195 106 P CA 0.228 63.313 63.100 -0.024 0.000 0.768 106 P CB 0.296 32.007 31.700 0.018 0.000 0.838 107 F N 2.997 122.501 119.950 -0.743 0.000 2.120 107 F HA -0.260 4.268 4.527 0.003 0.000 0.300 107 F C 1.790 177.414 175.800 -0.293 0.000 1.095 107 F CA 1.805 59.346 58.000 -0.765 0.000 1.249 107 F CB -0.187 38.124 39.000 -1.148 0.000 0.995 107 F HN 0.270 nan 8.300 nan 0.000 0.480 108 E N -0.128 119.984 120.200 -0.147 0.000 2.267 108 E HA -0.213 4.139 4.350 0.003 0.000 0.197 108 E C 0.764 177.264 176.600 -0.167 0.000 0.998 108 E CA 1.144 57.469 56.400 -0.124 0.000 0.830 108 E CB -0.526 29.163 29.700 -0.019 0.000 0.751 108 E HN 0.261 nan 8.360 nan 0.000 0.491 109 D N 0.162 120.480 120.400 -0.137 0.000 2.713 109 D HA 0.044 4.686 4.640 0.003 0.000 0.229 109 D C 0.620 176.867 176.300 -0.088 0.000 1.136 109 D CA -0.061 53.905 54.000 -0.056 0.000 1.010 109 D CB -0.032 40.800 40.800 0.054 0.000 1.084 109 D HN -0.094 nan 8.370 nan 0.000 0.495 110 R N 1.140 121.533 120.500 -0.178 0.000 2.092 110 R HA -0.044 4.298 4.340 0.003 0.000 0.231 110 R C 1.653 177.933 176.300 -0.034 0.000 1.119 110 R CA 0.750 56.741 56.100 -0.181 0.000 0.970 110 R CB -0.044 30.110 30.300 -0.243 0.000 0.864 110 R HN 0.372 nan 8.270 nan 0.000 0.440 111 K N -0.382 120.019 120.400 0.001 0.000 2.211 111 K HA -0.022 4.300 4.320 0.003 0.000 0.203 111 K C 2.064 178.813 176.600 0.249 0.000 1.050 111 K CA 1.157 57.501 56.287 0.096 0.000 0.945 111 K CB -0.142 32.357 32.500 -0.002 0.000 0.732 111 K HN 0.247 nan 8.250 nan 0.000 0.451 112 G N 1.514 110.470 108.800 0.261 0.000 2.421 112 G HA2 -0.220 3.742 3.960 0.003 0.000 0.217 112 G HA3 -0.220 3.742 3.960 0.003 0.000 0.217 112 G C 1.405 176.436 174.900 0.218 0.000 1.143 112 G CA 0.223 45.484 45.100 0.268 0.000 0.784 112 G HN 0.113 nan 8.290 nan 0.000 0.541 113 M N 0.654 120.351 119.600 0.162 0.000 2.132 113 M HA 0.010 4.491 4.480 0.003 0.000 0.263 113 M C 2.174 178.616 176.300 0.237 0.000 1.065 113 M CA 1.352 56.765 55.300 0.188 0.000 1.122 113 M CB -0.544 32.147 32.600 0.151 0.000 1.365 113 M HN 0.098 nan 8.290 nan 0.000 0.411 114 E N -0.238 120.066 120.200 0.174 0.000 2.106 114 E HA -0.185 4.166 4.350 0.003 0.000 0.192 114 E C 1.855 178.570 176.600 0.191 0.000 0.984 114 E CA 1.136 57.624 56.400 0.147 0.000 0.806 114 E CB -0.753 29.000 29.700 0.088 0.000 0.750 114 E HN 0.577 nan 8.360 nan 0.000 0.458 115 F N 1.466 121.455 119.950 0.065 0.000 2.134 115 F HA -0.136 4.392 4.527 0.002 0.000 0.299 115 F C 2.087 177.894 175.800 0.012 0.000 1.097 115 F CA 1.092 59.102 58.000 0.017 0.000 1.264 115 F CB -0.270 38.716 39.000 -0.024 0.000 1.001 115 F HN -0.089 nan 8.300 nan 0.000 0.479 116 L N -0.831 120.403 121.223 0.019 0.000 2.072 116 L HA -0.186 4.155 4.340 0.003 0.000 0.205 116 L C 2.358 179.379 176.870 0.251 0.000 1.079 116 L CA 1.628 56.490 54.840 0.038 0.000 0.752 116 L CB -1.134 41.004 42.059 0.131 0.000 0.906 116 L HN 0.085 nan 8.230 nan 0.000 0.436 117 T N -1.041 113.717 114.554 0.340 0.000 2.720 117 T HA -0.179 4.173 4.350 0.003 0.000 0.268 117 T C 1.874 176.610 174.700 0.060 0.000 1.037 117 T CA 2.021 64.275 62.100 0.256 0.000 1.144 117 T CB -0.192 68.900 68.868 0.373 0.000 0.864 117 T HN 0.348 nan 8.240 nan 0.000 0.444 118 T N 0.806 115.359 114.554 -0.002 0.000 2.851 118 T HA 0.066 4.417 4.350 0.003 0.000 0.262 118 T C 2.278 176.886 174.700 -0.153 0.000 1.043 118 T CA 1.019 63.084 62.100 -0.059 0.000 1.140 118 T CB -0.743 68.093 68.868 -0.053 0.000 0.872 118 T HN 0.481 nan 8.240 nan 0.000 0.446 119 G N 0.781 109.387 108.800 -0.323 0.000 2.440 119 G HA2 -0.164 3.798 3.960 0.003 0.000 0.218 119 G HA3 -0.164 3.798 3.960 0.003 0.000 0.218 119 G C 0.938 175.574 174.900 -0.440 0.000 1.154 119 G CA 0.543 45.334 45.100 -0.516 0.000 0.767 119 G HN 0.490 nan 8.290 nan 0.000 0.552 120 F N 0.353 120.235 119.950 -0.113 0.000 2.727 120 F HA 0.276 4.804 4.527 0.003 0.000 0.302 120 F C 0.781 176.508 175.800 -0.120 0.000 1.097 120 F CA -0.500 57.443 58.000 -0.095 0.000 1.330 120 F CB 0.323 39.267 39.000 -0.094 0.000 1.084 120 F HN 0.021 nan 8.300 nan 0.000 0.578 121 D N 0.733 121.141 120.400 0.013 0.000 2.746 121 D HA -0.149 4.493 4.640 0.003 0.000 0.236 121 D C -0.481 175.809 176.300 -0.016 0.000 1.129 121 D CA 0.266 54.265 54.000 -0.002 0.000 0.691 121 D CB -1.080 39.722 40.800 0.003 0.000 1.077 121 D HN -0.058 nan 8.370 nan 0.000 0.432 122 V N 1.651 121.530 119.914 -0.058 0.000 2.381 122 V HA 0.007 4.128 4.120 0.003 0.000 0.257 122 V C 1.621 177.795 176.094 0.133 0.000 1.057 122 V CA 0.206 62.440 62.300 -0.109 0.000 1.013 122 V CB 1.318 32.851 31.823 -0.484 0.000 1.069 122 V HN 0.036 nan 8.190 nan 0.000 0.484 123 K N 2.521 122.981 120.400 0.100 0.000 2.323 123 K HA 0.148 4.470 4.320 0.003 0.000 0.197 123 K C 0.796 177.569 176.600 0.288 0.000 1.043 123 K CA 0.532 56.924 56.287 0.176 0.000 0.997 123 K CB 0.499 33.048 32.500 0.081 0.000 0.807 123 K HN 0.770 nan 8.250 nan 0.000 0.497 124 S N 0.014 115.811 115.700 0.162 0.000 2.596 124 S HA 0.673 5.145 4.470 0.003 0.000 0.270 124 S C -0.441 174.043 174.600 -0.193 0.000 1.155 124 S CA -1.155 57.109 58.200 0.106 0.000 0.827 124 S CB 1.511 64.750 63.200 0.064 0.000 1.130 124 S HN 0.151 nan 8.310 nan 0.000 0.467 125 I N -1.581 118.834 120.570 -0.259 0.000 2.846 125 I HA 0.754 4.925 4.170 0.003 0.000 0.307 125 I C -2.843 173.142 176.117 -0.219 0.000 1.053 125 I CA -2.855 58.212 61.300 -0.389 0.000 1.050 125 I CB 2.113 39.715 38.000 -0.663 0.000 1.239 125 I HN 0.433 nan 8.210 nan 0.000 0.439 126 P HA 0.290 nan 4.420 nan 0.000 0.279 126 P C -0.794 176.402 177.300 -0.172 0.000 1.239 126 P CA 0.002 63.007 63.100 -0.159 0.000 0.789 126 P CB 1.331 33.080 31.700 0.081 0.000 0.933 127 T N 2.769 117.259 114.554 -0.107 0.000 2.886 127 T HA 0.469 4.820 4.350 0.003 0.000 0.292 127 T C -0.937 173.853 174.700 0.151 0.000 1.012 127 T CA -0.340 61.714 62.100 -0.077 0.000 0.982 127 T CB 1.077 69.827 68.868 -0.196 0.000 1.018 127 T HN 0.239 nan 8.240 nan 0.000 0.451 128 L N 4.194 125.459 121.223 0.070 0.000 2.372 128 L HA 0.714 5.056 4.340 0.003 0.000 0.274 128 L C -1.253 175.677 176.870 0.101 0.000 0.988 128 L CA -0.521 54.407 54.840 0.146 0.000 0.833 128 L CB 1.384 43.457 42.059 0.023 0.000 1.236 128 L HN 0.463 nan 8.230 nan 0.000 0.410 129 V N 4.333 124.310 119.914 0.106 0.000 2.417 129 V HA 0.742 4.864 4.120 0.003 0.000 0.291 129 V C 0.621 176.594 176.094 -0.202 0.000 1.024 129 V CA -0.406 61.823 62.300 -0.118 0.000 0.861 129 V CB 1.499 33.073 31.823 -0.416 0.000 0.985 129 V HN 0.859 nan 8.190 nan 0.000 0.436 130 G N 3.610 112.253 108.800 -0.263 0.000 2.343 130 G HA2 0.621 4.583 3.960 0.003 0.000 0.319 130 G HA3 0.621 4.583 3.960 0.003 0.000 0.319 130 G C -1.054 173.502 174.900 -0.574 0.000 1.126 130 G CA -0.311 44.345 45.100 -0.740 0.000 0.889 130 G HN 0.549 nan 8.290 nan 0.000 0.457 131 V N 1.663 121.177 119.914 -0.668 0.000 3.007 131 V HA 0.400 4.522 4.120 0.003 0.000 0.311 131 V C -0.440 175.491 176.094 -0.271 0.000 1.120 131 V CA -0.938 61.136 62.300 -0.376 0.000 0.980 131 V CB 2.467 34.013 31.823 -0.462 0.000 1.033 131 V HN 0.818 nan 8.190 nan 0.000 0.429 132 E N 1.421 121.570 120.200 -0.085 0.000 2.115 132 E HA 0.498 4.850 4.350 0.003 0.000 0.282 132 E C 0.716 177.355 176.600 0.065 0.000 0.987 132 E CA 0.038 56.420 56.400 -0.030 0.000 0.797 132 E CB 1.849 31.549 29.700 -0.000 0.000 1.086 132 E HN 0.807 nan 8.360 nan 0.000 0.397 133 A N 4.294 127.152 122.820 0.063 0.000 1.865 133 A HA -0.241 4.081 4.320 0.003 0.000 0.217 133 A C 1.475 179.138 177.584 0.132 0.000 1.191 133 A CA 1.692 53.806 52.037 0.129 0.000 0.623 133 A CB -0.211 18.855 19.000 0.110 0.000 0.826 133 A HN 0.584 nan 8.150 nan 0.000 0.444 134 D N -0.150 120.303 120.400 0.088 0.000 2.084 134 D HA -0.119 4.523 4.640 0.003 0.000 0.194 134 D C 2.515 178.858 176.300 0.071 0.000 0.990 134 D CA 2.130 56.175 54.000 0.074 0.000 0.826 134 D CB -0.411 40.420 40.800 0.052 0.000 0.971 134 D HN 0.579 nan 8.370 nan 0.000 0.453 135 S N -1.188 114.552 115.700 0.067 0.000 2.470 135 S HA 0.199 4.671 4.470 0.003 0.000 0.225 135 S C 1.843 176.492 174.600 0.081 0.000 1.006 135 S CA 0.934 59.170 58.200 0.059 0.000 0.934 135 S CB 0.359 63.587 63.200 0.046 0.000 0.778 135 S HN 0.356 nan 8.310 nan 0.000 0.517 136 G N 1.326 110.212 108.800 0.143 0.000 2.148 136 G HA2 -0.245 3.716 3.960 0.003 0.000 0.254 136 G HA3 -0.245 3.716 3.960 0.003 0.000 0.254 136 G C -0.117 174.946 174.900 0.271 0.000 0.981 136 G CA 0.098 45.340 45.100 0.237 0.000 0.670 136 G HN 0.548 nan 8.290 nan 0.000 0.528 137 N N 0.105 118.911 118.700 0.177 0.000 2.424 137 N HA 0.528 5.270 4.740 0.003 0.000 0.257 137 N C 0.636 176.251 175.510 0.175 0.000 1.250 137 N CA -0.255 52.886 53.050 0.151 0.000 0.946 137 N CB 0.457 38.989 38.487 0.074 0.000 1.175 137 N HN 0.153 nan 8.380 nan 0.000 0.477 138 I N 1.813 122.478 120.570 0.159 0.000 2.392 138 I HA 0.245 4.416 4.170 0.003 0.000 0.295 138 I C 1.357 177.486 176.117 0.020 0.000 0.985 138 I CA -0.265 61.106 61.300 0.119 0.000 1.221 138 I CB 0.878 39.009 38.000 0.219 0.000 1.366 138 I HN 0.526 nan 8.210 nan 0.000 0.467 139 I N 2.359 122.894 120.570 -0.059 0.000 2.685 139 I HA 0.051 4.223 4.170 0.003 0.000 0.251 139 I C 0.833 176.930 176.117 -0.034 0.000 1.102 139 I CA 0.833 62.086 61.300 -0.077 0.000 1.442 139 I CB 0.434 38.328 38.000 -0.178 0.000 1.194 139 I HN 0.687 nan 8.210 nan 0.000 0.448 140 T N -0.875 113.654 114.554 -0.042 0.000 2.893 140 T HA 0.166 4.517 4.350 0.003 0.000 0.337 140 T C 0.097 174.773 174.700 -0.040 0.000 1.587 140 T CA -0.180 61.916 62.100 -0.008 0.000 1.066 140 T CB 1.239 70.131 68.868 0.039 0.000 1.414 140 T HN 0.206 nan 8.240 nan 0.000 0.488 141 T N 0.645 115.174 114.554 -0.043 0.000 3.105 141 T HA 0.302 4.654 4.350 0.003 0.000 0.253 141 T C 0.547 175.194 174.700 -0.088 0.000 1.047 141 T CA -0.055 61.993 62.100 -0.086 0.000 0.944 141 T CB -0.042 68.785 68.868 -0.068 0.000 1.016 141 T HN 0.590 nan 8.240 nan 0.000 0.544 142 Q N 0.314 120.066 119.800 -0.080 0.000 2.324 142 Q HA 0.567 4.909 4.340 0.003 0.000 0.373 142 Q C 1.205 177.083 176.000 -0.203 0.000 0.909 142 Q CA -0.362 55.361 55.803 -0.135 0.000 1.135 142 Q CB 0.950 29.614 28.738 -0.124 0.000 1.313 142 Q HN 0.516 nan 8.270 nan 0.000 0.417 143 A N 0.707 123.425 122.820 -0.171 0.000 2.119 143 A HA -0.082 4.240 4.320 0.003 0.000 0.216 143 A C 2.033 179.303 177.584 -0.524 0.000 1.152 143 A CA 0.509 52.351 52.037 -0.325 0.000 0.708 143 A CB -0.081 18.919 19.000 0.000 0.000 0.805 143 A HN 0.254 nan 8.150 nan 0.000 0.460 144 R N 0.696 120.952 120.500 -0.406 0.000 2.080 144 R HA -0.174 4.168 4.340 0.003 0.000 0.236 144 R C 2.328 178.310 176.300 -0.530 0.000 1.137 144 R CA 2.577 58.340 56.100 -0.561 0.000 0.943 144 R CB -1.007 28.905 30.300 -0.646 0.000 0.846 144 R HN 0.609 nan 8.270 nan 0.000 0.431 145 T N -1.230 113.062 114.554 -0.436 0.000 2.867 145 T HA -0.093 4.259 4.350 0.003 0.000 0.268 145 T C 1.984 176.439 174.700 -0.408 0.000 1.057 145 T CA 1.103 62.996 62.100 -0.345 0.000 1.136 145 T CB -0.074 68.633 68.868 -0.269 0.000 0.874 145 T HN 0.056 nan 8.240 nan 0.000 0.466 146 M N 1.002 120.201 119.600 -0.668 0.000 2.394 146 M HA 0.145 4.627 4.480 0.003 0.000 0.264 146 M C 2.371 178.151 176.300 -0.867 0.000 1.073 146 M CA 0.427 55.136 55.300 -0.986 0.000 1.111 146 M CB -1.293 30.089 32.600 -2.029 0.000 1.401 146 M HN 0.214 nan 8.290 nan 0.000 0.448 147 V N 0.362 119.820 119.914 -0.760 0.000 2.407 147 V HA -0.180 3.942 4.120 0.003 0.000 0.248 147 V C 2.518 178.583 176.094 -0.048 0.000 1.055 147 V CA 1.761 63.774 62.300 -0.478 0.000 1.049 147 V CB -0.761 30.810 31.823 -0.419 0.000 0.662 147 V HN 0.430 nan 8.190 nan 0.000 0.455 148 V N -1.813 118.076 119.914 -0.040 0.000 2.599 148 V HA 0.010 4.132 4.120 0.003 0.000 0.245 148 V C 2.222 178.333 176.094 0.028 0.000 1.046 148 V CA 1.718 64.047 62.300 0.048 0.000 1.065 148 V CB -0.614 31.241 31.823 0.053 0.000 0.703 148 V HN 0.445 nan 8.190 nan 0.000 0.464 149 K N 0.724 121.095 120.400 -0.050 0.000 2.283 149 K HA -0.143 4.179 4.320 0.003 0.000 0.202 149 K C 0.648 177.273 176.600 0.042 0.000 1.048 149 K CA 1.627 57.896 56.287 -0.030 0.000 0.948 149 K CB 0.005 32.447 32.500 -0.098 0.000 0.742 149 K HN 0.630 nan 8.250 nan 0.000 0.458 150 D N -0.481 119.983 120.400 0.107 0.000 2.772 150 D HA 0.139 4.780 4.640 0.003 0.000 0.326 150 D C -1.988 174.563 176.300 0.418 0.000 1.207 150 D CA -1.814 52.345 54.000 0.264 0.000 0.777 150 D CB 1.208 42.252 40.800 0.406 0.000 1.169 150 D HN -0.030 nan 8.370 nan 0.000 0.506 151 P HA -0.114 nan 4.420 nan 0.000 0.222 151 P C 0.763 178.245 177.300 0.304 0.000 1.147 151 P CA 0.799 64.127 63.100 0.380 0.000 0.790 151 P CB 0.568 32.403 31.700 0.225 0.000 0.780 152 E N -0.591 119.725 120.200 0.193 0.000 2.478 152 E HA 0.178 4.530 4.350 0.003 0.000 0.194 152 E C 1.178 177.671 176.600 -0.179 0.000 1.045 152 E CA 0.335 56.781 56.400 0.076 0.000 0.868 152 E CB -0.520 29.215 29.700 0.059 0.000 0.885 152 E HN 0.183 nan 8.360 nan 0.000 0.505 153 A N 0.996 123.801 122.820 -0.025 0.000 2.930 153 A HA -0.311 4.010 4.320 0.003 0.000 0.273 153 A C 1.286 178.837 177.584 -0.055 0.000 1.435 153 A CA 1.366 53.357 52.037 -0.077 0.000 0.780 153 A CB -2.263 16.248 19.000 -0.814 0.000 1.034 153 A HN 0.288 nan 8.150 nan 0.000 0.562 154 K N -0.606 119.830 120.400 0.059 0.000 2.103 154 K HA -0.074 4.248 4.320 0.003 0.000 0.204 154 K C 0.442 177.075 176.600 0.055 0.000 1.052 154 K CA 1.387 57.698 56.287 0.040 0.000 0.945 154 K CB -0.033 32.506 32.500 0.065 0.000 0.722 154 K HN 0.599 nan 8.250 nan 0.000 0.443 155 D N -0.124 120.351 120.400 0.125 0.000 2.402 155 D HA 0.023 4.665 4.640 0.003 0.000 0.216 155 D C -0.202 175.944 176.300 -0.257 0.000 1.128 155 D CA -0.236 53.805 54.000 0.068 0.000 0.833 155 D CB -0.188 40.751 40.800 0.232 0.000 0.971 155 D HN 0.005 nan 8.370 nan 0.000 0.503 156 F N 3.527 123.099 119.950 -0.631 0.000 2.602 156 F HA 0.112 4.640 4.527 0.003 0.000 0.367 156 F C -1.283 174.154 175.800 -0.606 0.000 1.126 156 F CA -1.217 56.094 58.000 -1.149 0.000 1.321 156 F CB 0.903 39.425 39.000 -0.796 0.000 1.094 156 F HN -0.142 nan 8.300 nan 0.000 0.594 157 P HA 0.032 nan 4.420 nan 0.000 0.249 157 P C -1.107 175.779 177.300 -0.689 0.000 1.583 157 P CA 0.078 62.085 63.100 -1.822 0.000 0.988 157 P CB -0.217 30.627 31.700 -1.427 0.000 1.530 158 W N -0.433 120.750 121.300 -0.194 0.000 5.822 158 W HA -0.109 4.553 4.660 0.003 0.000 0.422 158 W C -2.297 174.162 176.519 -0.101 0.000 1.673 158 W CA -1.000 56.282 57.345 -0.104 0.000 0.989 158 W CB -2.639 26.774 29.460 -0.080 0.000 2.899 158 W HN 0.264 nan 8.180 nan 0.000 1.375 159 P HA 0.003 nan 4.420 nan 0.000 0.268 159 P C 0.729 178.055 177.300 0.043 0.000 1.204 159 P CA 0.351 63.462 63.100 0.017 0.000 0.768 159 P CB 0.713 32.401 31.700 -0.020 0.000 0.842 160 N N 1.608 120.326 118.700 0.030 0.000 2.738 160 N HA -0.163 4.579 4.740 0.003 0.000 0.249 160 N C 0.600 176.125 175.510 0.024 0.000 1.047 160 N CA 0.848 53.912 53.050 0.023 0.000 0.707 160 N CB -1.453 37.043 38.487 0.016 0.000 0.937 160 N HN 0.239 nan 8.380 nan 0.000 0.545 161 V N -2.397 117.532 119.914 0.025 0.000 2.913 161 V HA -0.058 4.064 4.120 0.003 0.000 0.260 161 V C 1.790 177.873 176.094 -0.019 0.000 1.098 161 V CA 1.910 64.211 62.300 0.001 0.000 1.121 161 V CB -0.312 31.485 31.823 -0.043 0.000 0.714 161 V HN 0.327 nan 8.190 nan 0.000 0.487 162 E N 1.498 121.689 120.200 -0.015 0.000 2.396 162 E HA -0.030 4.322 4.350 0.003 0.000 0.200 162 E C 2.168 178.761 176.600 -0.012 0.000 1.023 162 E CA 1.378 57.767 56.400 -0.018 0.000 0.857 162 E CB -0.522 29.172 29.700 -0.009 0.000 0.775 162 E HN 0.803 nan 8.360 nan 0.000 0.525 163 A N 0.742 123.559 122.820 -0.006 0.000 1.970 163 A HA 0.066 4.388 4.320 0.003 0.000 0.216 163 A C 1.745 179.325 177.584 -0.006 0.000 1.170 163 A CA 1.176 53.212 52.037 -0.003 0.000 0.645 163 A CB -0.611 18.391 19.000 0.004 0.000 0.816 163 A HN 0.259 nan 8.150 nan 0.000 0.447 164 K N -0.747 119.647 120.400 -0.011 0.000 2.191 164 K HA 0.430 4.752 4.320 0.003 0.000 0.244 164 K C 0.282 176.872 176.600 -0.017 0.000 1.083 164 K CA 1.145 57.423 56.287 -0.014 0.000 0.800 164 K CB -0.689 31.796 32.500 -0.025 0.000 1.088 164 K HN 1.574 nan 8.250 nan 0.000 0.525 165 K N 0.000 120.389 120.400 -0.019 0.000 2.780 165 K HA 0.000 4.322 4.320 0.003 0.000 0.191 165 K CA 0.000 nan 56.287 nan 0.000 0.838 165 K CB 0.000 nan 32.500 nan 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543