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 2j7a_1_R DATA FIRST_RESID 14 DATA SEQUENCE KLVLGGATLG VVALATVAFG MKYTDQRPFC TSCHIMNPVG VTHKLSGHAN DATA SEQUENCE ISCNDCHAPH NLLAKLPFKA IAGARDVYMN TLGHPGDLIL AGMETKEVVN DATA SEQUENCE ANCKACHTMT NVEVASMEAK KYCTDCHRNV QHMRMKPIST REVAD 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.599 176.600 -0.001 0.000 0.988 14 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 14 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 15 L N 1.244 122.466 121.223 -0.001 0.000 2.693 15 L HA 0.180 4.520 4.340 -0.000 0.000 0.235 15 L C 1.392 178.262 176.870 -0.001 0.000 1.127 15 L CA -0.014 54.825 54.840 -0.001 0.000 0.914 15 L CB 0.716 42.774 42.059 -0.001 0.000 1.193 15 L HN -0.068 nan 8.230 nan 0.000 0.502 16 V N -0.745 119.169 119.914 -0.001 0.000 2.992 16 V HA -0.055 4.065 4.120 -0.000 0.000 0.250 16 V C 1.796 177.889 176.094 -0.001 0.000 1.090 16 V CA 0.607 62.907 62.300 -0.000 0.000 1.101 16 V CB 0.312 32.135 31.823 -0.000 0.000 0.743 16 V HN 0.324 nan 8.190 nan 0.000 0.468 17 L N 0.991 122.213 121.223 -0.001 0.000 2.660 17 L HA 0.213 4.553 4.340 -0.000 0.000 0.238 17 L C 1.826 178.695 176.870 -0.002 0.000 1.161 17 L CA 0.600 55.439 54.840 -0.001 0.000 0.937 17 L CB -0.154 41.904 42.059 -0.002 0.000 1.122 17 L HN 0.411 nan 8.230 nan 0.000 0.435 18 G N -1.949 106.850 108.800 -0.002 0.000 2.784 18 G HA2 0.006 3.966 3.960 -0.000 0.000 0.208 18 G HA3 0.006 3.966 3.960 -0.000 0.000 0.208 18 G C 1.310 176.209 174.900 -0.002 0.000 1.120 18 G CA 0.538 45.637 45.100 -0.002 0.000 0.774 18 G HN 0.428 nan 8.290 nan 0.000 0.528 19 G N 0.775 109.575 108.800 -0.001 0.000 2.492 19 G HA2 0.276 4.236 3.960 -0.000 0.000 0.214 19 G HA3 0.276 4.236 3.960 -0.000 0.000 0.214 19 G C 1.396 176.296 174.900 0.000 0.000 1.147 19 G CA 0.964 46.064 45.100 -0.000 0.000 0.809 19 G HN 0.521 nan 8.290 nan 0.000 0.533 20 A N -0.000 122.820 122.820 -0.000 0.000 2.503 20 A HA 0.542 4.862 4.320 -0.000 0.000 0.263 20 A C 1.415 178.998 177.584 -0.001 0.000 1.360 20 A CA 1.071 53.108 52.037 -0.000 0.000 0.969 20 A CB -0.305 18.695 19.000 -0.000 0.000 1.000 20 A HN 0.215 nan 8.150 nan 0.000 0.530 21 T N -1.555 112.998 114.554 -0.002 0.000 3.105 21 T HA 0.234 4.584 4.350 -0.000 0.000 0.257 21 T C 1.125 175.823 174.700 -0.004 0.000 0.949 21 T CA 0.198 62.296 62.100 -0.003 0.000 0.959 21 T CB -0.046 68.820 68.868 -0.004 0.000 1.205 21 T HN 0.321 nan 8.240 nan 0.000 0.496 22 L N 0.691 121.912 121.223 -0.002 0.000 2.607 22 L HA 0.376 4.716 4.340 -0.000 0.000 0.228 22 L C 2.366 179.237 176.870 0.001 0.000 1.123 22 L CA 0.406 55.245 54.840 -0.002 0.000 0.890 22 L CB -0.037 42.021 42.059 -0.002 0.000 1.103 22 L HN 0.286 nan 8.230 nan 0.000 0.468 23 G N 0.500 109.301 108.800 0.001 0.000 2.411 23 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.213 23 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.213 23 G C 1.555 176.458 174.900 0.005 0.000 1.166 23 G CA 0.935 46.037 45.100 0.003 0.000 0.802 23 G HN 0.240 nan 8.290 nan 0.000 0.533 24 V N -1.041 118.875 119.914 0.003 0.000 2.667 24 V HA 0.002 4.122 4.120 -0.000 0.000 0.252 24 V C 2.479 178.575 176.094 0.004 0.000 1.065 24 V CA 1.332 63.634 62.300 0.004 0.000 1.083 24 V CB -0.312 31.512 31.823 0.002 0.000 0.692 24 V HN 0.098 nan 8.190 nan 0.000 0.468 25 V N 0.833 120.747 119.914 0.001 0.000 2.591 25 V HA 0.057 4.177 4.120 -0.000 0.000 0.249 25 V C 3.006 179.103 176.094 0.005 0.000 1.053 25 V CA 1.757 64.056 62.300 -0.002 0.000 1.068 25 V CB -0.538 31.279 31.823 -0.009 0.000 0.689 25 V HN 0.633 nan 8.190 nan 0.000 0.462 26 A N -0.737 122.088 122.820 0.008 0.000 1.968 26 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 26 A C 2.199 179.795 177.584 0.020 0.000 1.169 26 A CA 1.299 53.344 52.037 0.013 0.000 0.638 26 A CB -0.314 18.692 19.000 0.010 0.000 0.812 26 A HN 0.456 nan 8.150 nan 0.000 0.446 27 L N -0.916 120.318 121.223 0.019 0.000 2.095 27 L HA -0.052 4.288 4.340 -0.000 0.000 0.204 27 L C 2.843 179.735 176.870 0.036 0.000 1.080 27 L CA 1.152 56.006 54.840 0.024 0.000 0.759 27 L CB -0.351 41.718 42.059 0.018 0.000 0.914 27 L HN 0.405 nan 8.230 nan 0.000 0.439 28 A N -1.053 121.788 122.820 0.035 0.000 2.015 28 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 28 A C 2.154 179.790 177.584 0.086 0.000 1.163 28 A CA 2.018 54.086 52.037 0.050 0.000 0.646 28 A CB -0.679 18.337 19.000 0.025 0.000 0.806 28 A HN 0.439 nan 8.150 nan 0.000 0.448 29 T N -1.095 113.501 114.554 0.069 0.000 2.770 29 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 29 T C 1.834 176.613 174.700 0.130 0.000 1.039 29 T CA 1.411 63.573 62.100 0.103 0.000 1.142 29 T CB -0.304 68.597 68.868 0.054 0.000 0.868 29 T HN 0.154 nan 8.240 nan 0.000 0.435 30 V N 1.241 121.199 119.914 0.074 0.000 2.548 30 V HA -0.000 4.120 4.120 -0.000 0.000 0.249 30 V C 2.570 178.689 176.094 0.040 0.000 1.055 30 V CA 1.596 63.924 62.300 0.046 0.000 1.065 30 V CB -0.767 31.072 31.823 0.026 0.000 0.681 30 V HN 0.498 nan 8.190 nan 0.000 0.462 31 A N -0.554 122.304 122.820 0.062 0.000 1.898 31 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 31 A C 2.094 179.722 177.584 0.075 0.000 1.181 31 A CA 1.903 53.974 52.037 0.056 0.000 0.620 31 A CB -0.813 18.224 19.000 0.061 0.000 0.819 31 A HN 0.658 nan 8.150 nan 0.000 0.442 32 F N 1.202 121.155 119.950 0.004 0.000 2.134 32 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 32 F C 2.220 178.036 175.800 0.027 0.000 1.097 32 F CA 1.696 59.706 58.000 0.017 0.000 1.264 32 F CB -0.570 38.435 39.000 0.007 0.000 1.001 32 F HN 0.194 nan 8.300 nan 0.000 0.479 33 G N 0.667 109.371 108.800 -0.160 0.000 2.422 33 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 33 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 33 G C 1.595 176.348 174.900 -0.245 0.000 1.146 33 G CA 0.866 45.812 45.100 -0.256 0.000 0.769 33 G HN 0.294 nan 8.290 nan 0.000 0.547 34 M N 0.210 119.721 119.600 -0.149 0.000 2.108 34 M HA -0.039 4.441 4.480 -0.000 0.000 0.261 34 M C 2.408 178.614 176.300 -0.156 0.000 1.066 34 M CA 1.462 56.688 55.300 -0.124 0.000 1.107 34 M CB -0.564 32.001 32.600 -0.058 0.000 1.356 34 M HN 0.213 nan 8.290 nan 0.000 0.406 35 K N -0.563 119.734 120.400 -0.172 0.000 2.025 35 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 35 K C 1.902 178.365 176.600 -0.228 0.000 1.049 35 K CA 1.347 57.538 56.287 -0.161 0.000 0.933 35 K CB -0.741 31.698 32.500 -0.102 0.000 0.714 35 K HN 0.225 nan 8.250 nan 0.000 0.438 36 Y N 0.405 120.394 120.300 -0.519 0.000 2.315 36 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 36 Y C 1.781 177.440 175.900 -0.402 0.000 1.154 36 Y CA 1.866 59.674 58.100 -0.486 0.000 1.229 36 Y CB -0.177 37.832 38.460 -0.751 0.000 0.980 36 Y HN 0.073 nan 8.280 nan 0.000 0.540 37 T N -0.665 113.643 114.554 -0.409 0.000 3.219 37 T HA 0.010 4.360 4.350 -0.000 0.000 0.249 37 T C 0.621 175.105 174.700 -0.360 0.000 1.099 37 T CA 0.724 62.360 62.100 -0.773 0.000 0.988 37 T CB -0.304 68.088 68.868 -0.792 0.000 0.999 37 T HN 0.312 nan 8.240 nan 0.000 0.550 38 D N 0.349 120.631 120.400 -0.197 0.000 2.441 38 D HA 0.175 4.815 4.640 -0.000 0.000 0.210 38 D C 0.632 176.913 176.300 -0.032 0.000 1.102 38 D CA 0.206 54.168 54.000 -0.064 0.000 0.840 38 D CB 0.580 41.342 40.800 -0.063 0.000 0.990 38 D HN 0.519 nan 8.370 nan 0.000 0.505 39 Q N 0.133 119.884 119.800 -0.082 0.000 2.248 39 Q HA 0.387 4.727 4.340 -0.000 0.000 0.263 39 Q C 0.868 176.853 176.000 -0.025 0.000 1.007 39 Q CA -0.695 55.060 55.803 -0.081 0.000 0.877 39 Q CB 2.359 30.973 28.738 -0.207 0.000 1.315 39 Q HN -0.126 nan 8.270 nan 0.000 0.454 40 R N 1.043 121.552 120.500 0.015 0.000 2.096 40 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 40 R C -0.890 175.420 176.300 0.017 0.000 1.139 40 R CA 1.993 58.123 56.100 0.049 0.000 0.952 40 R CB -1.091 29.305 30.300 0.160 0.000 0.854 40 R HN 0.457 nan 8.270 nan 0.000 0.436 41 P HA -0.217 nan 4.420 nan 0.000 0.217 41 P C 1.057 178.376 177.300 0.031 0.000 1.162 41 P CA 1.454 64.552 63.100 -0.002 0.000 0.901 41 P CB -0.252 31.415 31.700 -0.055 0.000 0.793 42 F N -0.254 119.605 119.950 -0.150 0.000 2.113 42 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 42 F C 2.070 177.848 175.800 -0.037 0.000 1.103 42 F CA 1.412 59.383 58.000 -0.048 0.000 1.248 42 F CB -0.987 37.962 39.000 -0.085 0.000 0.999 42 F HN -0.086 nan 8.300 nan 0.000 0.475 43 C N 0.282 119.545 119.300 -0.063 0.000 2.411 43 C HA -0.155 4.305 4.460 -0.000 0.000 0.279 43 C C 2.483 177.350 174.990 -0.205 0.000 1.288 43 C CA 1.766 60.689 59.018 -0.158 0.000 1.764 43 C CB -1.762 25.961 27.740 -0.028 0.000 1.974 43 C HN 0.697 nan 8.230 nan 0.000 0.498 44 T N -1.231 113.244 114.554 -0.132 0.000 3.206 44 T HA 0.055 4.405 4.350 -0.000 0.000 0.253 44 T C 1.313 175.950 174.700 -0.105 0.000 1.042 44 T CA 0.845 62.888 62.100 -0.096 0.000 0.931 44 T CB -0.319 68.532 68.868 -0.027 0.000 1.029 44 T HN 0.586 nan 8.240 nan 0.000 0.564 45 S N -0.029 115.563 115.700 -0.179 0.000 2.481 45 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 45 S C 0.850 175.346 174.600 -0.174 0.000 0.996 45 S CA -0.446 57.661 58.200 -0.155 0.000 0.942 45 S CB -0.940 62.148 63.200 -0.187 0.000 0.768 45 S HN 0.624 nan 8.310 nan 0.000 0.520 46 C N 3.962 123.126 119.300 -0.226 0.000 2.295 46 C HA 0.441 4.901 4.460 -0.000 0.000 0.331 46 C C 1.836 176.700 174.990 -0.210 0.000 1.280 46 C CA -0.826 58.032 59.018 -0.265 0.000 1.746 46 C CB -0.118 27.451 27.740 -0.286 0.000 2.328 46 C HN 0.658 nan 8.230 nan 0.000 0.521 47 H N 1.477 120.501 119.070 -0.076 0.000 2.521 47 H HA -0.066 4.490 4.556 -0.000 0.000 0.286 47 H C 1.804 177.095 175.328 -0.061 0.000 1.034 47 H CA 1.074 57.087 56.048 -0.058 0.000 1.278 47 H CB 0.069 29.804 29.762 -0.044 0.000 1.386 47 H HN 0.752 nan 8.280 nan 0.000 0.567 48 I N 0.790 121.310 120.570 -0.083 0.000 2.454 48 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 48 I C 1.362 177.447 176.117 -0.052 0.000 1.156 48 I CA 0.848 62.135 61.300 -0.020 0.000 1.433 48 I CB 0.071 38.013 38.000 -0.098 0.000 1.082 48 I HN 0.180 nan 8.210 nan 0.000 0.432 49 M N 0.141 119.689 119.600 -0.086 0.000 2.431 49 M HA 0.067 4.547 4.480 -0.000 0.000 0.237 49 M C 1.417 177.677 176.300 -0.066 0.000 1.130 49 M CA 0.455 55.694 55.300 -0.102 0.000 1.002 49 M CB -1.119 31.399 32.600 -0.137 0.000 1.524 49 M HN 0.488 nan 8.290 nan 0.000 0.482 50 N N 0.360 119.047 118.700 -0.021 0.000 2.424 50 N HA -0.005 4.735 4.740 -0.000 0.000 0.178 50 N C -1.428 174.087 175.510 0.008 0.000 1.060 50 N CA -0.065 52.986 53.050 0.001 0.000 0.901 50 N CB -0.767 37.733 38.487 0.022 0.000 0.979 50 N HN 0.119 nan 8.380 nan 0.000 0.451 51 P HA -0.108 nan 4.420 nan 0.000 0.217 51 P C 2.072 179.372 177.300 -0.001 0.000 1.150 51 P CA 1.081 64.182 63.100 0.002 0.000 0.832 51 P CB -0.090 31.605 31.700 -0.009 0.000 0.787 52 V N -2.768 117.094 119.914 -0.087 0.000 2.515 52 V HA -0.035 4.085 4.120 -0.000 0.000 0.250 52 V C 2.255 178.390 176.094 0.067 0.000 1.058 52 V CA 2.151 64.338 62.300 -0.188 0.000 1.064 52 V CB -2.145 29.319 31.823 -0.598 0.000 0.675 52 V HN 0.085 nan 8.190 nan 0.000 0.461 53 G N 0.223 109.054 108.800 0.051 0.000 2.404 53 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.215 53 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.215 53 G C 1.571 176.568 174.900 0.162 0.000 1.174 53 G CA 1.188 46.364 45.100 0.126 0.000 0.780 53 G HN 0.400 nan 8.290 nan 0.000 0.537 54 V N 1.869 121.846 119.914 0.106 0.000 2.255 54 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 54 V C 3.411 179.575 176.094 0.116 0.000 1.051 54 V CA 2.645 64.999 62.300 0.090 0.000 1.018 54 V CB -1.039 30.820 31.823 0.060 0.000 0.641 54 V HN 0.661 nan 8.190 nan 0.000 0.445 55 T N -2.008 112.641 114.554 0.157 0.000 2.833 55 T HA -0.300 4.050 4.350 -0.000 0.000 0.269 55 T C 1.802 176.634 174.700 0.219 0.000 1.054 55 T CA 1.880 64.091 62.100 0.186 0.000 1.135 55 T CB -0.603 68.408 68.868 0.239 0.000 0.869 55 T HN 0.639 nan 8.240 nan 0.000 0.466 56 H N 1.783 120.968 119.070 0.191 0.000 2.290 56 H HA 0.071 4.627 4.556 -0.000 0.000 0.298 56 H C 2.359 177.745 175.328 0.096 0.000 1.087 56 H CA 2.084 58.220 56.048 0.147 0.000 1.291 56 H CB -0.361 29.511 29.762 0.184 0.000 1.369 56 H HN 0.378 nan 8.280 nan 0.000 0.492 57 K N -0.563 119.837 120.400 0.001 0.000 2.147 57 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 57 K C 1.401 177.965 176.600 -0.060 0.000 1.049 57 K CA 1.235 57.472 56.287 -0.082 0.000 0.936 57 K CB 0.029 32.533 32.500 0.007 0.000 0.722 57 K HN 0.234 nan 8.250 nan 0.000 0.446 58 L N 0.470 121.688 121.223 -0.009 0.000 2.591 58 L HA 0.044 4.384 4.340 -0.000 0.000 0.228 58 L C 0.864 177.727 176.870 -0.011 0.000 1.133 58 L CA 0.222 55.060 54.840 -0.003 0.000 0.880 58 L CB 0.254 42.325 42.059 0.020 0.000 1.033 58 L HN 0.074 nan 8.230 nan 0.000 0.450 59 S N -1.908 113.780 115.700 -0.021 0.000 2.722 59 S HA 0.513 4.983 4.470 -0.000 0.000 0.292 59 S C 1.459 176.026 174.600 -0.054 0.000 1.135 59 S CA -0.176 58.019 58.200 -0.009 0.000 1.003 59 S CB 1.320 64.549 63.200 0.049 0.000 1.067 59 S HN 0.106 nan 8.310 nan 0.000 0.546 60 G N -0.269 108.481 108.800 -0.083 0.000 2.462 60 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 60 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 60 G C 0.733 175.474 174.900 -0.265 0.000 1.121 60 G CA 0.786 45.772 45.100 -0.190 0.000 0.758 60 G HN 0.919 nan 8.290 nan 0.000 0.559 61 H N -0.087 118.964 119.070 -0.031 0.000 2.567 61 H HA 0.510 5.066 4.556 -0.000 0.000 0.294 61 H C 2.228 177.482 175.328 -0.123 0.000 1.050 61 H CA 0.148 56.193 56.048 -0.005 0.000 1.168 61 H CB 0.413 30.220 29.762 0.074 0.000 1.422 61 H HN 0.338 nan 8.280 nan 0.000 0.562 62 A N 0.768 123.484 122.820 -0.172 0.000 2.019 62 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 62 A C 1.586 179.037 177.584 -0.223 0.000 1.164 62 A CA 1.334 53.135 52.037 -0.392 0.000 0.644 62 A CB 0.002 18.862 19.000 -0.233 0.000 0.805 62 A HN 0.335 nan 8.150 nan 0.000 0.449 63 N N -0.302 118.356 118.700 -0.069 0.000 2.268 63 N HA 0.216 4.956 4.740 -0.000 0.000 0.204 63 N C 0.102 175.644 175.510 0.053 0.000 1.124 63 N CA 0.138 53.185 53.050 -0.006 0.000 0.838 63 N CB 0.095 38.574 38.487 -0.013 0.000 0.994 63 N HN 0.787 nan 8.380 nan 0.000 0.489 64 I N -2.184 118.459 120.570 0.121 0.000 2.750 64 I HA 0.555 4.725 4.170 -0.000 0.000 0.308 64 I C 0.531 176.785 176.117 0.228 0.000 1.016 64 I CA -1.014 60.375 61.300 0.148 0.000 1.098 64 I CB 1.841 39.933 38.000 0.153 0.000 1.279 64 I HN -0.118 nan 8.210 nan 0.000 0.454 65 S N 2.904 118.684 115.700 0.133 0.000 2.614 65 S HA 0.161 4.631 4.470 -0.000 0.000 0.265 65 S C 1.066 175.692 174.600 0.044 0.000 1.303 65 S CA -0.502 57.759 58.200 0.102 0.000 1.000 65 S CB 1.171 64.390 63.200 0.033 0.000 0.935 65 S HN 0.879 nan 8.310 nan 0.000 0.551 66 C N 1.419 120.688 119.300 -0.051 0.000 2.413 66 C HA -0.048 4.412 4.460 -0.000 0.000 0.276 66 C C 2.564 177.607 174.990 0.089 0.000 1.248 66 C CA 0.777 59.755 59.018 -0.067 0.000 1.742 66 C CB -1.723 25.984 27.740 -0.056 0.000 2.017 66 C HN 0.890 nan 8.230 nan 0.000 0.481 67 N N 0.784 119.528 118.700 0.074 0.000 2.494 67 N HA -0.050 4.690 4.740 -0.000 0.000 0.182 67 N C 1.055 176.614 175.510 0.081 0.000 1.076 67 N CA 0.708 53.813 53.050 0.093 0.000 0.908 67 N CB -0.471 38.059 38.487 0.072 0.000 0.967 67 N HN 0.498 nan 8.380 nan 0.000 0.449 68 D N -0.447 120.004 120.400 0.084 0.000 2.182 68 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 68 D C 1.600 177.981 176.300 0.136 0.000 0.986 68 D CA 0.783 54.880 54.000 0.161 0.000 0.847 68 D CB -0.036 40.815 40.800 0.085 0.000 0.942 68 D HN 0.268 nan 8.370 nan 0.000 0.467 69 C N -0.761 118.518 119.300 -0.036 0.000 2.524 69 C HA 0.066 4.526 4.460 -0.000 0.000 0.284 69 C C 2.223 177.043 174.990 -0.283 0.000 1.346 69 C CA -0.066 58.822 59.018 -0.216 0.000 1.739 69 C CB -0.609 26.912 27.740 -0.365 0.000 2.119 69 C HN 0.428 nan 8.230 nan 0.000 0.501 70 H N 0.384 119.411 119.070 -0.072 0.000 2.548 70 H HA 0.395 4.951 4.556 0.000 0.000 0.265 70 H C 0.728 175.949 175.328 -0.178 0.000 0.969 70 H CA 0.998 57.009 56.048 -0.062 0.000 1.155 70 H CB 0.190 29.966 29.762 0.024 0.000 1.394 70 H HN 0.463 nan 8.280 nan 0.000 0.570 71 A N 1.121 123.832 122.820 -0.182 0.000 2.454 71 A HA 0.541 4.861 4.320 -0.000 0.000 0.302 71 A C -2.635 174.690 177.584 -0.432 0.000 1.079 71 A CA -1.734 50.008 52.037 -0.492 0.000 0.731 71 A CB 1.494 20.412 19.000 -0.137 0.000 1.299 71 A HN -0.151 nan 8.150 nan 0.000 0.413 72 P HA 0.135 nan 4.420 nan 0.000 0.267 72 P C 0.109 177.341 177.300 -0.113 0.000 1.200 72 P CA 0.415 63.323 63.100 -0.319 0.000 0.772 72 P CB 0.223 31.784 31.700 -0.233 0.000 0.855 73 H N -0.075 118.932 119.070 -0.105 0.000 2.415 73 H HA -0.034 4.522 4.556 -0.000 0.000 0.297 73 H C 0.906 176.205 175.328 -0.049 0.000 1.048 73 H CA -0.026 55.980 56.048 -0.070 0.000 1.365 73 H CB 0.026 29.750 29.762 -0.062 0.000 1.421 73 H HN 0.435 nan 8.280 nan 0.000 0.533 74 N N 1.517 120.259 118.700 0.069 0.000 2.411 74 N HA -0.101 4.639 4.740 -0.000 0.000 0.265 74 N C 0.931 176.457 175.510 0.027 0.000 1.266 74 N CA -0.143 52.928 53.050 0.034 0.000 0.889 74 N CB 0.674 39.170 38.487 0.015 0.000 1.069 74 N HN 0.114 nan 8.380 nan 0.000 0.476 75 L N 4.640 125.878 121.223 0.025 0.000 2.042 75 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 75 L C 1.718 178.604 176.870 0.026 0.000 1.076 75 L CA 1.600 56.454 54.840 0.023 0.000 0.749 75 L CB -0.421 41.648 42.059 0.016 0.000 0.893 75 L HN 0.757 nan 8.230 nan 0.000 0.432 76 L N -1.142 120.095 121.223 0.023 0.000 2.083 76 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 76 L C 2.432 179.323 176.870 0.036 0.000 1.083 76 L CA 1.249 56.105 54.840 0.026 0.000 0.752 76 L CB -0.955 41.116 42.059 0.020 0.000 0.899 76 L HN 0.319 nan 8.230 nan 0.000 0.433 77 A N -0.776 122.066 122.820 0.036 0.000 2.178 77 A HA -0.079 4.241 4.320 -0.000 0.000 0.211 77 A C 2.360 179.994 177.584 0.083 0.000 1.157 77 A CA 0.633 52.702 52.037 0.053 0.000 0.780 77 A CB -0.149 18.869 19.000 0.029 0.000 0.828 77 A HN 0.282 nan 8.150 nan 0.000 0.476 78 K N -0.030 120.408 120.400 0.063 0.000 2.128 78 K HA 0.063 4.383 4.320 -0.000 0.000 0.202 78 K C 1.666 178.338 176.600 0.120 0.000 1.050 78 K CA 0.711 57.044 56.287 0.077 0.000 0.966 78 K CB -0.236 32.288 32.500 0.040 0.000 0.759 78 K HN 0.432 nan 8.250 nan 0.000 0.454 79 L N 1.124 122.395 121.223 0.079 0.000 1.970 79 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 79 L C -0.775 176.141 176.870 0.076 0.000 1.071 79 L CA 1.314 56.193 54.840 0.065 0.000 0.751 79 L CB -1.639 40.443 42.059 0.038 0.000 0.889 79 L HN 0.140 nan 8.230 nan 0.000 0.432 80 P HA -0.239 nan 4.420 nan 0.000 0.215 80 P C 1.717 179.065 177.300 0.080 0.000 1.157 80 P CA 1.522 64.661 63.100 0.064 0.000 0.874 80 P CB -0.129 31.611 31.700 0.067 0.000 0.790 81 F N 1.033 120.988 119.950 0.007 0.000 2.091 81 F HA -0.222 4.305 4.527 0.000 0.000 0.299 81 F C 1.988 177.796 175.800 0.013 0.000 1.103 81 F CA 1.829 59.835 58.000 0.010 0.000 1.228 81 F CB -0.486 38.521 39.000 0.013 0.000 0.984 81 F HN -0.221 nan 8.300 nan 0.000 0.477 82 K N -0.123 120.425 120.400 0.248 0.000 2.097 82 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 82 K C 2.274 178.894 176.600 0.034 0.000 1.049 82 K CA 1.095 57.475 56.287 0.155 0.000 0.933 82 K CB -0.459 32.120 32.500 0.132 0.000 0.717 82 K HN 0.361 nan 8.250 nan 0.000 0.442 83 A N 1.222 124.050 122.820 0.012 0.000 1.873 83 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 83 A C 2.108 179.665 177.584 -0.046 0.000 1.186 83 A CA 1.200 53.233 52.037 -0.007 0.000 0.616 83 A CB -0.518 18.481 19.000 -0.002 0.000 0.823 83 A HN 0.154 nan 8.150 nan 0.000 0.442 84 I N -0.144 120.370 120.570 -0.094 0.000 2.286 84 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 84 I C 2.878 178.883 176.117 -0.187 0.000 1.115 84 I CA 1.071 62.286 61.300 -0.141 0.000 1.392 84 I CB -0.240 37.657 38.000 -0.171 0.000 1.065 84 I HN 0.345 nan 8.210 nan 0.000 0.418 85 A N 0.713 123.371 122.820 -0.269 0.000 1.929 85 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 85 A C 2.423 179.958 177.584 -0.081 0.000 1.176 85 A CA 1.558 53.453 52.037 -0.236 0.000 0.628 85 A CB -1.237 17.568 19.000 -0.326 0.000 0.816 85 A HN 0.441 nan 8.150 nan 0.000 0.444 86 G N -0.543 108.240 108.800 -0.027 0.000 2.408 86 G HA2 0.080 4.040 3.960 -0.000 0.000 0.217 86 G HA3 0.080 4.040 3.960 -0.000 0.000 0.217 86 G C 1.669 176.581 174.900 0.021 0.000 1.150 86 G CA 1.260 46.380 45.100 0.035 0.000 0.776 86 G HN 0.707 nan 8.290 nan 0.000 0.542 87 A N 0.956 123.773 122.820 -0.005 0.000 1.872 87 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 87 A C 2.408 180.004 177.584 0.019 0.000 1.187 87 A CA 1.390 53.429 52.037 0.003 0.000 0.614 87 A CB -0.375 18.611 19.000 -0.023 0.000 0.826 87 A HN 0.308 nan 8.150 nan 0.000 0.442 88 R N -0.202 120.289 120.500 -0.016 0.000 2.105 88 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 88 R C 1.494 177.828 176.300 0.056 0.000 1.135 88 R CA 1.599 57.706 56.100 0.012 0.000 0.967 88 R CB -0.370 29.906 30.300 -0.040 0.000 0.861 88 R HN 0.501 nan 8.270 nan 0.000 0.442 89 D N -0.119 120.287 120.400 0.010 0.000 2.103 89 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 89 D C 2.036 178.324 176.300 -0.020 0.000 0.978 89 D CA 0.861 54.852 54.000 -0.015 0.000 0.829 89 D CB -0.277 40.499 40.800 -0.041 0.000 0.981 89 D HN -0.038 nan 8.370 nan 0.000 0.464 90 V N 0.955 120.869 119.914 0.001 0.000 2.282 90 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 90 V C 2.250 178.343 176.094 -0.001 0.000 1.057 90 V CA 1.643 63.938 62.300 -0.008 0.000 1.032 90 V CB -0.695 31.140 31.823 0.020 0.000 0.645 90 V HN 0.216 nan 8.190 nan 0.000 0.447 91 Y N -0.247 120.017 120.300 -0.061 0.000 2.097 91 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 91 Y C 2.574 178.426 175.900 -0.081 0.000 1.152 91 Y CA 2.100 60.161 58.100 -0.063 0.000 1.136 91 Y CB -0.161 38.267 38.460 -0.053 0.000 0.975 91 Y HN 0.104 nan 8.280 nan 0.000 0.498 92 M N 0.248 119.794 119.600 -0.090 0.000 2.279 92 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 92 M C 1.707 177.869 176.300 -0.231 0.000 1.062 92 M CA 1.331 56.522 55.300 -0.182 0.000 1.099 92 M CB -1.358 31.228 32.600 -0.024 0.000 1.394 92 M HN 0.391 nan 8.290 nan 0.000 0.426 93 N N 0.053 118.638 118.700 -0.192 0.000 2.376 93 N HA -0.075 4.665 4.740 -0.000 0.000 0.177 93 N C 1.494 176.876 175.510 -0.213 0.000 1.024 93 N CA 1.722 54.658 53.050 -0.191 0.000 0.893 93 N CB 0.242 38.625 38.487 -0.173 0.000 0.980 93 N HN 0.468 nan 8.380 nan 0.000 0.439 94 T N -2.443 111.962 114.554 -0.248 0.000 3.082 94 T HA 0.195 4.545 4.350 -0.000 0.000 0.235 94 T C 1.841 176.339 174.700 -0.336 0.000 0.991 94 T CA 0.151 62.110 62.100 -0.235 0.000 1.220 94 T CB -0.382 68.388 68.868 -0.162 0.000 0.909 94 T HN 0.010 nan 8.240 nan 0.000 0.424 95 L N 1.030 121.945 121.223 -0.514 0.000 2.357 95 L HA 0.391 4.731 4.340 -0.000 0.000 0.211 95 L C 1.865 178.272 176.870 -0.772 0.000 1.075 95 L CA 0.136 54.624 54.840 -0.586 0.000 0.830 95 L CB -0.631 41.118 42.059 -0.517 0.000 0.996 95 L HN 0.438 nan 8.230 nan 0.000 0.467 96 G N -1.088 107.145 108.800 -0.946 0.000 2.621 96 G HA2 0.195 4.155 3.960 -0.000 0.000 0.271 96 G HA3 0.195 4.155 3.960 -0.000 0.000 0.271 96 G C -1.145 173.396 174.900 -0.598 0.000 1.236 96 G CA -0.255 44.479 45.100 -0.610 0.000 0.958 96 G HN 0.329 nan 8.290 nan 0.000 0.512 97 H N 0.319 119.333 119.070 -0.093 0.000 2.791 97 H HA 0.367 4.923 4.556 -0.000 0.000 0.272 97 H C -2.137 173.169 175.328 -0.037 0.000 1.188 97 H CA -1.065 54.947 56.048 -0.059 0.000 1.436 97 H CB 0.837 30.577 29.762 -0.037 0.000 1.467 97 H HN 0.275 nan 8.280 nan 0.000 0.500 98 P HA 0.192 nan 4.420 nan 0.000 0.276 98 P C 0.932 178.249 177.300 0.027 0.000 1.235 98 P CA -0.401 62.707 63.100 0.013 0.000 0.772 98 P CB 1.211 32.898 31.700 -0.022 0.000 0.871 99 G N 1.530 110.345 108.800 0.024 0.000 2.583 99 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.275 99 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.275 99 G C 0.400 175.308 174.900 0.012 0.000 1.342 99 G CA -0.332 44.780 45.100 0.020 0.000 1.030 99 G HN 0.403 nan 8.290 nan 0.000 0.520 100 D N -1.067 119.339 120.400 0.010 0.000 2.269 100 D HA 0.002 4.642 4.640 -0.000 0.000 0.208 100 D C 0.842 177.145 176.300 0.004 0.000 0.963 100 D CA 0.726 54.730 54.000 0.007 0.000 0.864 100 D CB 0.151 40.955 40.800 0.006 0.000 0.936 100 D HN 0.016 nan 8.370 nan 0.000 0.505 101 L N 1.153 122.379 121.223 0.004 0.000 2.305 101 L HA 0.350 4.690 4.340 -0.000 0.000 0.284 101 L C -0.664 176.204 176.870 -0.003 0.000 1.013 101 L CA -0.808 54.033 54.840 0.002 0.000 0.819 101 L CB 1.945 44.007 42.059 0.005 0.000 1.227 101 L HN -0.295 nan 8.230 nan 0.000 0.417 102 I N 5.149 125.712 120.570 -0.011 0.000 2.312 102 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 102 I C -0.213 175.894 176.117 -0.015 0.000 1.031 102 I CA 0.326 61.614 61.300 -0.020 0.000 1.293 102 I CB 0.759 38.735 38.000 -0.040 0.000 1.403 102 I HN 0.339 nan 8.210 nan 0.000 0.484 103 L N 5.230 126.449 121.223 -0.008 0.000 2.354 103 L HA 0.802 5.142 4.340 -0.000 0.000 0.264 103 L C 0.094 176.965 176.870 0.002 0.000 1.008 103 L CA -1.110 53.730 54.840 -0.001 0.000 0.819 103 L CB 1.918 43.980 42.059 0.005 0.000 1.339 103 L HN 0.609 nan 8.230 nan 0.000 0.420 104 A N 0.899 123.724 122.820 0.009 0.000 2.371 104 A HA 0.608 4.928 4.320 -0.000 0.000 0.257 104 A C 0.465 178.060 177.584 0.018 0.000 1.089 104 A CA 0.221 52.271 52.037 0.022 0.000 0.794 104 A CB 0.480 19.503 19.000 0.038 0.000 1.029 104 A HN 0.799 nan 8.150 nan 0.000 0.488 105 G N 0.287 109.104 108.800 0.029 0.000 2.651 105 G HA2 0.385 4.345 3.960 -0.000 0.000 0.260 105 G HA3 0.385 4.345 3.960 -0.000 0.000 0.260 105 G C 0.932 175.857 174.900 0.043 0.000 1.216 105 G CA -0.568 44.551 45.100 0.032 0.000 0.913 105 G HN 0.612 nan 8.290 nan 0.000 0.535 106 M N -0.433 119.198 119.600 0.052 0.000 2.213 106 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 106 M C 2.183 178.539 176.300 0.093 0.000 1.062 106 M CA 1.261 56.606 55.300 0.075 0.000 1.105 106 M CB -0.887 31.762 32.600 0.083 0.000 1.385 106 M HN 0.812 nan 8.290 nan 0.000 0.417 107 E N 0.673 120.931 120.200 0.097 0.000 2.051 107 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 107 E C 1.918 178.625 176.600 0.178 0.000 0.991 107 E CA 2.465 58.949 56.400 0.141 0.000 0.799 107 E CB -0.176 29.613 29.700 0.148 0.000 0.748 107 E HN 0.491 nan 8.360 nan 0.000 0.449 108 T N -1.115 113.546 114.554 0.178 0.000 2.857 108 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 108 T C 1.731 176.470 174.700 0.065 0.000 1.048 108 T CA 1.359 63.573 62.100 0.190 0.000 1.139 108 T CB -0.282 68.743 68.868 0.262 0.000 0.874 108 T HN 0.136 nan 8.240 nan 0.000 0.455 109 K N 0.501 120.905 120.400 0.008 0.000 2.074 109 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 109 K C 2.447 179.050 176.600 0.005 0.000 1.048 109 K CA 2.011 58.221 56.287 -0.128 0.000 0.926 109 K CB -0.179 32.185 32.500 -0.226 0.000 0.713 109 K HN 0.423 nan 8.250 nan 0.000 0.444 110 E N 0.176 120.434 120.200 0.097 0.000 2.072 110 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 110 E C 1.897 178.512 176.600 0.024 0.000 0.982 110 E CA 0.879 57.349 56.400 0.116 0.000 0.803 110 E CB 0.139 29.904 29.700 0.108 0.000 0.755 110 E HN 0.238 nan 8.360 nan 0.000 0.453 111 V N -1.350 118.550 119.914 -0.023 0.000 2.591 111 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 111 V C 1.899 177.885 176.094 -0.179 0.000 1.053 111 V CA 1.213 63.428 62.300 -0.142 0.000 1.068 111 V CB -0.201 31.444 31.823 -0.297 0.000 0.689 111 V HN 0.093 nan 8.190 nan 0.000 0.462 112 V N 1.561 121.386 119.914 -0.147 0.000 2.307 112 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 112 V C 2.601 178.616 176.094 -0.132 0.000 1.045 112 V CA 2.700 64.876 62.300 -0.205 0.000 1.024 112 V CB -1.276 30.395 31.823 -0.253 0.000 0.651 112 V HN 0.665 nan 8.190 nan 0.000 0.449 113 N N 0.387 119.062 118.700 -0.042 0.000 2.188 113 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 113 N C 1.692 177.200 175.510 -0.003 0.000 1.018 113 N CA 1.402 54.474 53.050 0.036 0.000 0.858 113 N CB -0.302 38.309 38.487 0.206 0.000 0.989 113 N HN 0.423 nan 8.380 nan 0.000 0.426 114 A N -0.108 122.687 122.820 -0.041 0.000 2.067 114 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 114 A C 1.809 179.322 177.584 -0.118 0.000 1.158 114 A CA 1.116 53.111 52.037 -0.069 0.000 0.661 114 A CB -0.339 18.609 19.000 -0.087 0.000 0.801 114 A HN 0.303 nan 8.150 nan 0.000 0.452 115 N N -0.339 118.259 118.700 -0.169 0.000 2.376 115 N HA -0.074 4.666 4.740 -0.000 0.000 0.177 115 N C 1.584 177.056 175.510 -0.063 0.000 1.024 115 N CA 1.227 54.158 53.050 -0.199 0.000 0.893 115 N CB -0.664 37.639 38.487 -0.307 0.000 0.980 115 N HN 0.521 nan 8.380 nan 0.000 0.439 116 C N 1.360 120.641 119.300 -0.033 0.000 2.413 116 C HA -0.078 4.382 4.460 -0.000 0.000 0.276 116 C C 2.480 177.519 174.990 0.083 0.000 1.236 116 C CA 0.580 59.633 59.018 0.059 0.000 1.735 116 C CB -0.741 27.022 27.740 0.038 0.000 2.031 116 C HN 0.481 nan 8.230 nan 0.000 0.474 117 K N 1.301 121.720 120.400 0.032 0.000 2.057 117 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 117 K C 2.295 178.903 176.600 0.013 0.000 1.050 117 K CA 1.472 57.777 56.287 0.030 0.000 0.935 117 K CB -0.366 32.140 32.500 0.010 0.000 0.715 117 K HN 0.475 nan 8.250 nan 0.000 0.439 118 A N 0.594 123.411 122.820 -0.005 0.000 2.024 118 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 118 A C 2.126 179.701 177.584 -0.016 0.000 1.164 118 A CA 1.499 53.542 52.037 0.010 0.000 0.643 118 A CB -0.626 18.407 19.000 0.054 0.000 0.806 118 A HN 0.424 nan 8.150 nan 0.000 0.451 119 C N -2.411 116.845 119.300 -0.074 0.000 2.935 119 C HA 0.248 4.708 4.460 -0.000 0.000 0.308 119 C C 1.031 175.755 174.990 -0.443 0.000 1.263 119 C CA -0.151 58.711 59.018 -0.260 0.000 1.738 119 C CB -0.663 26.871 27.740 -0.343 0.000 2.237 119 C HN 0.639 nan 8.230 nan 0.000 0.600 120 H N -0.001 119.073 119.070 0.006 0.000 2.528 120 H HA 0.177 4.733 4.556 -0.000 0.000 0.256 120 H C 1.158 176.484 175.328 -0.004 0.000 1.204 120 H CA 0.068 56.113 56.048 -0.005 0.000 0.955 120 H CB 0.092 29.839 29.762 -0.024 0.000 1.817 120 H HN 0.235 nan 8.280 nan 0.000 0.579 121 T N 0.745 115.333 114.554 0.056 0.000 2.812 121 T HA -0.076 4.274 4.350 -0.000 0.000 0.264 121 T C 2.209 176.933 174.700 0.041 0.000 1.042 121 T CA 0.823 62.948 62.100 0.041 0.000 1.140 121 T CB 0.184 69.062 68.868 0.017 0.000 0.870 121 T HN 0.200 nan 8.240 nan 0.000 0.445 122 M N 1.161 120.784 119.600 0.038 0.000 2.200 122 M HA 0.010 4.490 4.480 -0.000 0.000 0.265 122 M C 2.513 178.836 176.300 0.039 0.000 1.066 122 M CA 1.231 56.550 55.300 0.031 0.000 1.127 122 M CB -1.854 30.759 32.600 0.022 0.000 1.379 122 M HN 0.180 nan 8.290 nan 0.000 0.420 123 T N 1.504 116.092 114.554 0.057 0.000 2.778 123 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 123 T C 1.498 176.222 174.700 0.042 0.000 1.050 123 T CA 1.292 63.422 62.100 0.051 0.000 1.137 123 T CB -0.212 68.692 68.868 0.059 0.000 0.860 123 T HN 0.398 nan 8.240 nan 0.000 0.468 124 N N 0.819 119.546 118.700 0.045 0.000 2.205 124 N HA 0.084 4.824 4.740 -0.000 0.000 0.201 124 N C 1.818 177.345 175.510 0.028 0.000 1.128 124 N CA 0.270 53.343 53.050 0.038 0.000 0.867 124 N CB 0.596 39.109 38.487 0.045 0.000 0.996 124 N HN 0.372 nan 8.380 nan 0.000 0.503 125 V N -0.886 119.043 119.914 0.025 0.000 2.688 125 V HA -0.090 4.030 4.120 -0.000 0.000 0.256 125 V C 1.194 177.297 176.094 0.014 0.000 1.084 125 V CA 1.524 63.834 62.300 0.018 0.000 1.103 125 V CB -0.466 31.366 31.823 0.015 0.000 0.688 125 V HN 0.140 nan 8.190 nan 0.000 0.480 126 E N -0.659 119.550 120.200 0.015 0.000 2.624 126 E HA 0.477 4.827 4.350 -0.000 0.000 0.210 126 E C -0.557 176.049 176.600 0.011 0.000 0.997 126 E CA -0.106 56.301 56.400 0.011 0.000 0.999 126 E CB 1.587 31.293 29.700 0.011 0.000 1.040 126 E HN 0.442 nan 8.360 nan 0.000 0.469 127 V N 0.586 120.508 119.914 0.013 0.000 2.971 127 V HA 0.422 4.542 4.120 -0.000 0.000 0.309 127 V C -0.770 175.331 176.094 0.012 0.000 1.130 127 V CA -0.666 61.642 62.300 0.013 0.000 0.964 127 V CB 1.992 33.826 31.823 0.018 0.000 1.029 127 V HN 0.122 nan 8.190 nan 0.000 0.427 128 A N 2.608 125.433 122.820 0.008 0.000 3.117 128 A HA 0.316 4.636 4.320 -0.000 0.000 0.255 128 A C 1.435 179.023 177.584 0.006 0.000 1.583 128 A CA 0.486 52.526 52.037 0.005 0.000 1.234 128 A CB -0.566 18.434 19.000 0.000 0.000 1.076 128 A HN 1.081 nan 8.150 nan 0.000 0.653 129 S N -0.412 115.297 115.700 0.015 0.000 2.453 129 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 129 S C 1.601 176.211 174.600 0.017 0.000 1.005 129 S CA 1.051 59.265 58.200 0.022 0.000 0.949 129 S CB -0.501 62.724 63.200 0.042 0.000 0.774 129 S HN 0.616 nan 8.310 nan 0.000 0.510 130 M N 0.909 120.514 119.600 0.007 0.000 2.557 130 M HA 0.076 4.556 4.480 -0.000 0.000 0.259 130 M C 1.712 177.996 176.300 -0.027 0.000 1.086 130 M CA 0.811 56.106 55.300 -0.009 0.000 1.096 130 M CB -0.075 32.520 32.600 -0.009 0.000 1.424 130 M HN 0.222 nan 8.290 nan 0.000 0.488 131 E N -0.116 120.072 120.200 -0.020 0.000 2.166 131 E HA 0.078 4.428 4.350 -0.000 0.000 0.192 131 E C 2.010 178.593 176.600 -0.029 0.000 0.967 131 E CA 1.017 57.402 56.400 -0.026 0.000 0.840 131 E CB -0.093 29.597 29.700 -0.017 0.000 0.795 131 E HN 0.439 nan 8.360 nan 0.000 0.470 132 A N 1.817 124.624 122.820 -0.021 0.000 1.850 132 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 132 A C 1.033 178.601 177.584 -0.027 0.000 1.208 132 A CA 0.686 52.711 52.037 -0.020 0.000 0.609 132 A CB 0.016 19.009 19.000 -0.012 0.000 0.860 132 A HN -0.076 nan 8.150 nan 0.000 0.448 133 K N 0.532 120.919 120.400 -0.022 0.000 2.205 133 K HA 0.218 4.538 4.320 -0.000 0.000 0.279 133 K C 0.327 176.883 176.600 -0.074 0.000 1.027 133 K CA -0.281 55.993 56.287 -0.023 0.000 0.932 133 K CB 1.626 34.133 32.500 0.012 0.000 1.032 133 K HN 0.387 nan 8.250 nan 0.000 0.466 134 K N 1.564 121.876 120.400 -0.146 0.000 2.147 134 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 134 K C -0.319 175.943 176.600 -0.562 0.000 1.049 134 K CA 1.491 57.549 56.287 -0.382 0.000 0.936 134 K CB 0.209 32.413 32.500 -0.494 0.000 0.722 134 K HN 0.486 nan 8.250 nan 0.000 0.446 135 Y N -1.798 118.509 120.300 0.013 0.000 2.477 135 Y HA 0.166 4.716 4.550 -0.000 0.000 0.347 135 Y C 1.171 177.089 175.900 0.030 0.000 0.981 135 Y CA -1.583 56.527 58.100 0.016 0.000 1.033 135 Y CB 1.412 39.880 38.460 0.014 0.000 1.245 135 Y HN -0.119 nan 8.280 nan 0.000 0.455 136 C N -0.281 119.141 119.300 0.203 0.000 2.401 136 C HA -0.219 4.241 4.460 -0.000 0.000 0.276 136 C C 2.506 177.624 174.990 0.212 0.000 1.233 136 C CA 2.141 61.267 59.018 0.181 0.000 1.753 136 C CB -1.296 26.522 27.740 0.131 0.000 2.029 136 C HN 1.030 nan 8.230 nan 0.000 0.478 137 T N -1.608 113.048 114.554 0.171 0.000 3.163 137 T HA -0.070 4.280 4.350 -0.000 0.000 0.260 137 T C 0.791 175.551 174.700 0.099 0.000 1.156 137 T CA 1.218 63.393 62.100 0.126 0.000 1.072 137 T CB -0.465 68.432 68.868 0.048 0.000 0.937 137 T HN 0.427 nan 8.240 nan 0.000 0.528 138 D N 0.238 120.711 120.400 0.122 0.000 2.269 138 D HA 0.071 4.711 4.640 -0.000 0.000 0.208 138 D C 1.769 178.078 176.300 0.015 0.000 0.963 138 D CA 0.298 54.348 54.000 0.082 0.000 0.864 138 D CB -0.169 40.691 40.800 0.100 0.000 0.936 138 D HN 0.493 nan 8.370 nan 0.000 0.505 139 C N -0.553 118.734 119.300 -0.022 0.000 2.469 139 C HA 0.078 4.538 4.460 -0.000 0.000 0.309 139 C C 1.052 175.880 174.990 -0.271 0.000 1.385 139 C CA -0.170 58.747 59.018 -0.167 0.000 1.890 139 C CB -0.357 27.233 27.740 -0.250 0.000 2.245 139 C HN 0.341 nan 8.230 nan 0.000 0.530 140 H N 1.750 120.824 119.070 0.007 0.000 2.855 140 H HA 0.178 4.734 4.556 -0.000 0.000 0.238 140 H C 1.036 176.365 175.328 0.001 0.000 1.847 140 H CA 0.189 56.236 56.048 -0.002 0.000 1.368 140 H CB -0.036 29.718 29.762 -0.013 0.000 1.758 140 H HN 0.520 nan 8.280 nan 0.000 0.546 141 R N 0.444 120.972 120.500 0.045 0.000 2.148 141 R HA -0.020 4.320 4.340 -0.000 0.000 0.223 141 R C 1.220 177.544 176.300 0.041 0.000 1.088 141 R CA 0.525 56.647 56.100 0.037 0.000 0.985 141 R CB 0.317 30.628 30.300 0.017 0.000 0.880 141 R HN 0.308 nan 8.270 nan 0.000 0.451 142 N N 0.455 119.183 118.700 0.047 0.000 2.383 142 N HA -0.000 4.740 4.740 -0.000 0.000 0.192 142 N C 0.956 176.485 175.510 0.032 0.000 1.141 142 N CA 0.328 53.403 53.050 0.042 0.000 0.851 142 N CB 0.745 39.256 38.487 0.041 0.000 0.976 142 N HN 0.039 nan 8.380 nan 0.000 0.465 143 V N 0.960 120.893 119.914 0.033 0.000 2.809 143 V HA -0.135 3.985 4.120 -0.000 0.000 0.256 143 V C 1.098 177.115 176.094 -0.128 0.000 1.080 143 V CA 1.106 63.394 62.300 -0.019 0.000 1.102 143 V CB -0.338 31.483 31.823 -0.004 0.000 0.705 143 V HN 0.318 nan 8.190 nan 0.000 0.475 144 Q N 0.615 120.383 119.800 -0.053 0.000 3.184 144 Q HA 0.147 4.487 4.340 -0.000 0.000 0.288 144 Q C -0.173 175.868 176.000 0.069 0.000 1.412 144 Q CA -0.157 55.643 55.803 -0.005 0.000 0.991 144 Q CB -0.469 28.299 28.738 0.050 0.000 1.688 144 Q HN 0.636 nan 8.270 nan 0.000 0.554 145 H N 0.880 119.988 119.070 0.064 0.000 2.690 145 H HA -0.220 4.336 4.556 0.000 0.000 0.309 145 H C 0.088 175.450 175.328 0.056 0.000 1.138 145 H CA 1.089 57.180 56.048 0.071 0.000 1.142 145 H CB -1.514 28.288 29.762 0.067 0.000 1.410 145 H HN 0.770 nan 8.280 nan 0.000 0.409 146 M N -1.267 118.390 119.600 0.094 0.000 2.249 146 M HA -0.309 4.171 4.480 -0.000 0.000 0.198 146 M C 1.622 177.965 176.300 0.072 0.000 0.394 146 M CA 1.608 56.952 55.300 0.074 0.000 0.427 146 M CB -0.701 31.942 32.600 0.072 0.000 1.307 146 M HN 0.576 nan 8.290 nan 0.000 0.924 147 R N -1.125 119.419 120.500 0.073 0.000 2.241 147 R HA -0.061 4.279 4.340 -0.000 0.000 0.224 147 R C 1.412 177.737 176.300 0.042 0.000 1.101 147 R CA 1.244 57.381 56.100 0.061 0.000 0.995 147 R CB -0.103 30.233 30.300 0.059 0.000 0.870 147 R HN 0.432 nan 8.270 nan 0.000 0.463 148 M N 1.022 120.644 119.600 0.037 0.000 2.502 148 M HA 0.171 4.651 4.480 -0.000 0.000 0.243 148 M C 0.119 176.434 176.300 0.025 0.000 1.130 148 M CA 0.401 55.717 55.300 0.027 0.000 1.055 148 M CB -0.021 32.592 32.600 0.022 0.000 1.457 148 M HN 0.041 nan 8.290 nan 0.000 0.488 149 K N 1.155 121.573 120.400 0.030 0.000 2.202 149 K HA 0.281 4.601 4.320 -0.000 0.000 0.264 149 K C -2.226 174.388 176.600 0.023 0.000 1.010 149 K CA -1.649 54.654 56.287 0.026 0.000 0.940 149 K CB -0.109 32.409 32.500 0.030 0.000 0.983 149 K HN -0.055 nan 8.250 nan 0.000 0.475 150 P HA -0.105 nan 4.420 nan 0.000 0.266 150 P C 0.875 178.186 177.300 0.018 0.000 1.186 150 P CA -0.032 63.078 63.100 0.016 0.000 0.767 150 P CB 0.337 32.044 31.700 0.013 0.000 0.820 151 I N 1.746 122.325 120.570 0.015 0.000 2.194 151 I HA -0.231 3.939 4.170 -0.000 0.000 0.246 151 I C 2.047 178.172 176.117 0.014 0.000 1.093 151 I CA 2.348 63.657 61.300 0.015 0.000 1.355 151 I CB -1.854 36.153 38.000 0.011 0.000 1.046 151 I HN 0.407 nan 8.210 nan 0.000 0.413 152 S N -0.046 115.660 115.700 0.011 0.000 2.547 152 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 152 S C 1.731 176.339 174.600 0.013 0.000 0.980 152 S CA 1.166 59.372 58.200 0.010 0.000 0.941 152 S CB -0.916 62.288 63.200 0.007 0.000 0.763 152 S HN 0.629 nan 8.310 nan 0.000 0.532 153 T N -0.482 114.083 114.554 0.017 0.000 3.081 153 T HA 0.237 4.587 4.350 -0.000 0.000 0.250 153 T C 1.546 176.263 174.700 0.028 0.000 1.100 153 T CA -0.128 61.985 62.100 0.021 0.000 1.038 153 T CB -0.133 68.748 68.868 0.022 0.000 0.962 153 T HN 0.676 nan 8.240 nan 0.000 0.516 154 R N 0.019 120.536 120.500 0.027 0.000 2.492 154 R HA 0.459 4.799 4.340 -0.000 0.000 0.219 154 R C 0.050 176.364 176.300 0.023 0.000 0.886 154 R CA -0.240 55.880 56.100 0.033 0.000 1.003 154 R CB 0.734 31.059 30.300 0.041 0.000 1.345 154 R HN 0.327 nan 8.270 nan 0.000 0.631 155 E N 1.509 121.718 120.200 0.016 0.000 2.314 155 E HA 0.405 4.755 4.350 -0.000 0.000 0.272 155 E C -1.218 175.383 176.600 0.002 0.000 0.884 155 E CA -0.893 55.512 56.400 0.008 0.000 0.753 155 E CB 3.170 32.874 29.700 0.006 0.000 1.213 155 E HN 0.049 nan 8.360 nan 0.000 0.432 156 V N -1.190 118.721 119.914 -0.005 0.000 3.126 156 V HA 0.925 5.045 4.120 -0.000 0.000 0.314 156 V C -0.122 175.958 176.094 -0.024 0.000 1.138 156 V CA -1.114 61.178 62.300 -0.013 0.000 1.034 156 V CB 1.464 33.279 31.823 -0.015 0.000 1.075 156 V HN 0.775 nan 8.190 nan 0.000 0.442 157 A N 0.779 123.581 122.820 -0.030 0.000 2.366 157 A HA 0.695 5.015 4.320 -0.000 0.000 0.249 157 A C 0.013 177.552 177.584 -0.074 0.000 1.084 157 A CA 0.700 52.711 52.037 -0.043 0.000 0.794 157 A CB -0.424 18.554 19.000 -0.036 0.000 1.034 157 A HN 1.413 nan 8.150 nan 0.000 0.491 158 D N 0.000 120.339 120.400 -0.102 0.000 6.856 158 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 158 D CA 0.000 53.883 54.000 -0.196 0.000 0.868 158 D CB 0.000 40.680 40.800 -0.200 0.000 0.688 158 D HN 0.000 nan 8.370 nan 0.000 0.683