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 2e5y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTIHVSVVT PDGPVYEDDV EMVSVKAKSG ELGILPGHIP LVAPLEISAA DATA SEQUENCE RLKKGGKTQY IAVSGGFLEV RPDKVTILAQ AAERAEDIDV LRAKAAKERA DATA SEQUENCE ERRLQSQQDD IDFKRAELAL KRAMNRLSVA EMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 K N 0.494 120.902 120.400 0.014 0.000 2.276 2 K HA 0.618 4.938 4.320 -0.000 0.000 0.259 2 K C 0.529 177.142 176.600 0.022 0.000 1.001 2 K CA -0.275 56.024 56.287 0.019 0.000 0.927 2 K CB 0.454 32.966 32.500 0.020 0.000 0.969 2 K HN 0.524 nan 8.250 nan 0.000 0.490 3 T N -1.426 113.144 114.554 0.028 0.000 2.930 3 T HA 0.597 4.947 4.350 -0.000 0.000 0.290 3 T C -0.529 174.198 174.700 0.044 0.000 1.052 3 T CA -1.035 61.084 62.100 0.032 0.000 1.017 3 T CB 1.125 70.013 68.868 0.034 0.000 1.137 3 T HN 0.636 nan 8.240 nan 0.000 0.511 4 I N 0.619 121.215 120.570 0.044 0.000 2.545 4 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 4 I C -0.804 175.356 176.117 0.071 0.000 1.040 4 I CA -1.144 60.192 61.300 0.060 0.000 1.068 4 I CB 1.854 39.881 38.000 0.044 0.000 1.251 4 I HN 0.941 nan 8.210 nan 0.000 0.424 5 H N 5.892 124.978 119.070 0.026 0.000 2.722 5 H HA 0.428 4.984 4.556 -0.000 0.000 0.328 5 H C -1.150 174.206 175.328 0.047 0.000 1.067 5 H CA 0.348 56.415 56.048 0.031 0.000 1.447 5 H CB 1.224 30.996 29.762 0.018 0.000 1.469 5 H HN 0.330 nan 8.280 nan 0.000 0.544 6 V N 5.010 124.719 119.914 -0.341 0.000 2.495 6 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 6 V C -0.773 175.260 176.094 -0.102 0.000 1.031 6 V CA -0.319 61.917 62.300 -0.106 0.000 0.871 6 V CB 1.676 33.497 31.823 -0.002 0.000 0.988 6 V HN 0.841 nan 8.190 nan 0.000 0.432 7 S N 5.159 120.891 115.700 0.053 0.000 2.473 7 S HA 0.772 5.242 4.470 -0.000 0.000 0.307 7 S C -1.109 173.555 174.600 0.107 0.000 1.094 7 S CA -0.520 57.745 58.200 0.109 0.000 1.070 7 S CB 1.524 64.809 63.200 0.142 0.000 1.019 7 S HN 0.736 nan 8.310 nan 0.000 0.480 8 V N 5.854 125.847 119.914 0.132 0.000 2.378 8 V HA 0.621 4.741 4.120 -0.000 0.000 0.288 8 V C -0.119 176.025 176.094 0.083 0.000 1.016 8 V CA -0.652 61.703 62.300 0.091 0.000 0.840 8 V CB 1.220 33.091 31.823 0.080 0.000 0.994 8 V HN 0.802 nan 8.190 nan 0.000 0.431 9 V N 2.166 122.120 119.914 0.065 0.000 2.769 9 V HA 1.028 5.148 4.120 -0.000 0.000 0.312 9 V C -0.144 175.980 176.094 0.050 0.000 1.061 9 V CA -0.196 62.138 62.300 0.057 0.000 0.931 9 V CB 1.980 33.835 31.823 0.052 0.000 1.010 9 V HN 0.923 nan 8.190 nan 0.000 0.433 10 T N 0.270 114.850 114.554 0.043 0.000 2.831 10 T HA 0.675 5.024 4.350 -0.000 0.000 0.287 10 T C -2.322 172.398 174.700 0.034 0.000 1.070 10 T CA -1.714 60.409 62.100 0.039 0.000 1.010 10 T CB 1.577 70.466 68.868 0.034 0.000 1.264 10 T HN 0.435 nan 8.240 nan 0.000 0.532 11 P HA 0.017 nan 4.420 nan 0.000 0.223 11 P C 0.623 177.936 177.300 0.022 0.000 1.144 11 P CA 0.829 63.944 63.100 0.026 0.000 0.783 11 P CB -0.006 31.709 31.700 0.024 0.000 0.771 12 D N -1.258 119.155 120.400 0.022 0.000 2.347 12 D HA 0.159 4.799 4.640 -0.000 0.000 0.213 12 D C 1.414 177.727 176.300 0.022 0.000 0.985 12 D CA 1.105 55.117 54.000 0.020 0.000 0.879 12 D CB 0.212 41.024 40.800 0.019 0.000 0.919 12 D HN 0.168 nan 8.370 nan 0.000 0.526 13 G N 0.624 109.439 108.800 0.026 0.000 2.373 13 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.634 13 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.634 13 G C -2.853 172.068 174.900 0.035 0.000 1.267 13 G CA -1.191 43.925 45.100 0.028 0.000 1.008 13 G HN -0.135 nan 8.290 nan 0.000 0.497 14 P HA 0.366 nan 4.420 nan 0.000 0.265 14 P C 0.688 178.021 177.300 0.055 0.000 1.193 14 P CA -0.116 63.013 63.100 0.049 0.000 0.765 14 P CB 1.245 32.969 31.700 0.040 0.000 0.823 15 V N 2.227 122.190 119.914 0.081 0.000 3.212 15 V HA 0.158 4.277 4.120 -0.000 0.000 0.244 15 V C -0.058 176.136 176.094 0.166 0.000 1.151 15 V CA 0.746 63.105 62.300 0.099 0.000 1.119 15 V CB -0.367 31.508 31.823 0.087 0.000 0.838 15 V HN 0.518 nan 8.190 nan 0.000 0.470 16 Y N 0.222 120.521 120.300 -0.002 0.000 2.521 16 Y HA 0.553 5.103 4.550 -0.001 0.000 0.332 16 Y C -1.475 174.410 175.900 -0.026 0.000 1.121 16 Y CA -0.740 57.350 58.100 -0.017 0.000 1.037 16 Y CB 1.659 40.102 38.460 -0.028 0.000 1.330 16 Y HN 0.011 nan 8.280 nan 0.000 0.452 17 E N 4.907 124.824 120.200 -0.471 0.000 2.274 17 E HA 0.350 4.700 4.350 -0.000 0.000 0.269 17 E C -1.835 174.392 176.600 -0.621 0.000 0.891 17 E CA -0.580 55.605 56.400 -0.359 0.000 0.784 17 E CB 2.491 32.145 29.700 -0.077 0.000 1.225 17 E HN 0.720 nan 8.360 nan 0.000 0.412 18 D N 0.875 120.924 120.400 -0.585 0.000 2.764 18 D HA 0.174 4.814 4.640 -0.000 0.000 0.293 18 D C -1.619 174.508 176.300 -0.288 0.000 1.287 18 D CA -0.391 53.383 54.000 -0.377 0.000 0.768 18 D CB 1.516 42.093 40.800 -0.372 0.000 1.288 18 D HN 0.164 nan 8.370 nan 0.000 0.426 19 D N 0.830 121.179 120.400 -0.086 0.000 2.256 19 D HA 0.458 5.098 4.640 -0.000 0.000 0.240 19 D C 0.036 176.342 176.300 0.009 0.000 1.062 19 D CA -0.263 53.730 54.000 -0.013 0.000 0.832 19 D CB 1.971 42.803 40.800 0.054 0.000 1.135 19 D HN 0.235 nan 8.370 nan 0.000 0.484 20 V N -0.338 119.582 119.914 0.011 0.000 3.074 20 V HA 0.401 4.521 4.120 -0.000 0.000 0.314 20 V C 0.741 176.838 176.094 0.005 0.000 1.117 20 V CA -0.837 61.469 62.300 0.011 0.000 1.014 20 V CB 2.131 33.956 31.823 0.003 0.000 1.057 20 V HN 0.211 nan 8.190 nan 0.000 0.438 21 E N 0.917 121.116 120.200 -0.002 0.000 2.216 21 E HA 0.282 4.631 4.350 -0.000 0.000 0.192 21 E C 0.291 176.888 176.600 -0.004 0.000 0.988 21 E CA 1.131 57.531 56.400 -0.000 0.000 0.834 21 E CB 0.268 29.966 29.700 -0.002 0.000 0.772 21 E HN 0.706 nan 8.360 nan 0.000 0.479 22 M N -0.301 119.286 119.600 -0.020 0.000 2.426 22 M HA 0.286 4.765 4.480 -0.000 0.000 0.289 22 M C -2.024 174.244 176.300 -0.055 0.000 1.168 22 M CA -0.601 54.683 55.300 -0.026 0.000 0.933 22 M CB 1.750 34.336 32.600 -0.022 0.000 1.750 22 M HN -0.293 nan 8.290 nan 0.000 0.494 23 V N 2.515 122.395 119.914 -0.057 0.000 2.448 23 V HA 0.645 4.765 4.120 -0.000 0.000 0.295 23 V C -0.499 175.552 176.094 -0.073 0.000 1.025 23 V CA -0.565 61.684 62.300 -0.084 0.000 0.859 23 V CB 1.783 33.558 31.823 -0.080 0.000 0.988 23 V HN 0.871 nan 8.190 nan 0.000 0.431 24 S N 3.488 119.139 115.700 -0.081 0.000 2.482 24 S HA 0.875 5.345 4.470 -0.000 0.000 0.303 24 S C -0.368 174.201 174.600 -0.051 0.000 1.091 24 S CA -0.640 57.527 58.200 -0.054 0.000 1.057 24 S CB 1.866 65.041 63.200 -0.042 0.000 1.031 24 S HN 0.964 nan 8.310 nan 0.000 0.485 25 V N 0.612 120.503 119.914 -0.038 0.000 3.147 25 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 25 V C -1.169 174.910 176.094 -0.024 0.000 1.209 25 V CA -1.266 61.014 62.300 -0.034 0.000 1.023 25 V CB 1.993 33.789 31.823 -0.044 0.000 1.059 25 V HN 0.739 nan 8.190 nan 0.000 0.435 26 K N 1.969 122.355 120.400 -0.023 0.000 2.299 26 K HA 0.809 5.129 4.320 -0.000 0.000 0.268 26 K C 0.030 176.611 176.600 -0.033 0.000 1.075 26 K CA 0.107 56.381 56.287 -0.021 0.000 0.936 26 K CB 0.889 33.378 32.500 -0.017 0.000 1.228 26 K HN 1.261 nan 8.250 nan 0.000 0.454 27 A N 3.338 126.140 122.820 -0.030 0.000 2.257 27 A HA 0.213 4.532 4.320 -0.000 0.000 0.289 27 A C 0.964 178.527 177.584 -0.035 0.000 1.095 27 A CA -0.444 51.570 52.037 -0.037 0.000 0.836 27 A CB 0.657 19.645 19.000 -0.022 0.000 1.111 27 A HN 0.934 nan 8.150 nan 0.000 0.497 28 K N 0.060 120.433 120.400 -0.045 0.000 2.113 28 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 28 K C 1.892 178.481 176.600 -0.017 0.000 1.047 28 K CA 2.058 58.323 56.287 -0.037 0.000 0.928 28 K CB -0.171 32.304 32.500 -0.041 0.000 0.716 28 K HN 0.807 nan 8.250 nan 0.000 0.446 29 S N -1.040 114.655 115.700 -0.008 0.000 2.489 29 S HA 0.159 4.629 4.470 -0.000 0.000 0.228 29 S C 0.847 175.448 174.600 0.002 0.000 0.995 29 S CA 0.241 58.442 58.200 0.002 0.000 0.934 29 S CB 0.245 63.452 63.200 0.012 0.000 0.771 29 S HN 0.551 nan 8.310 nan 0.000 0.522 30 G N 0.446 109.244 108.800 -0.002 0.000 2.334 30 G HA2 0.205 4.165 3.960 -0.000 0.000 0.315 30 G HA3 0.205 4.165 3.960 -0.000 0.000 0.315 30 G C -1.592 173.308 174.900 -0.001 0.000 1.284 30 G CA -0.761 44.339 45.100 -0.001 0.000 0.985 30 G HN 0.261 nan 8.290 nan 0.000 0.504 31 E N -0.601 119.600 120.200 0.002 0.000 2.360 31 E HA 0.579 4.929 4.350 -0.000 0.000 0.269 31 E C -0.094 176.510 176.600 0.006 0.000 1.022 31 E CA -0.064 56.337 56.400 0.002 0.000 0.887 31 E CB 0.610 30.313 29.700 0.005 0.000 0.990 31 E HN 0.525 nan 8.360 nan 0.000 0.426 32 L N 3.370 124.592 121.223 -0.001 0.000 2.362 32 L HA 0.605 4.945 4.340 -0.000 0.000 0.275 32 L C 0.265 177.132 176.870 -0.005 0.000 0.998 32 L CA -1.042 53.800 54.840 0.005 0.000 0.820 32 L CB 2.243 44.294 42.059 -0.014 0.000 1.270 32 L HN 0.644 nan 8.230 nan 0.000 0.415 33 G N 4.367 113.177 108.800 0.015 0.000 2.384 33 G HA2 0.599 4.559 3.960 -0.000 0.000 0.316 33 G HA3 0.599 4.559 3.960 -0.000 0.000 0.316 33 G C -0.606 174.312 174.900 0.029 0.000 1.160 33 G CA -0.317 44.789 45.100 0.009 0.000 0.936 33 G HN 0.272 nan 8.290 nan 0.000 0.455 34 I N 3.467 124.031 120.570 -0.009 0.000 2.330 34 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 34 I C 0.139 176.275 176.117 0.032 0.000 1.001 34 I CA -0.590 60.702 61.300 -0.014 0.000 1.193 34 I CB 1.035 38.951 38.000 -0.140 0.000 1.345 34 I HN 0.228 nan 8.210 nan 0.000 0.461 35 L N 7.462 128.744 121.223 0.099 0.000 2.358 35 L HA 0.540 4.880 4.340 -0.000 0.000 0.268 35 L C -2.138 174.782 176.870 0.083 0.000 1.032 35 L CA -1.888 52.993 54.840 0.069 0.000 0.805 35 L CB 1.144 43.239 42.059 0.060 0.000 1.253 35 L HN 0.303 nan 8.230 nan 0.000 0.452 36 P HA 0.063 nan 4.420 nan 0.000 0.265 36 P C 0.555 177.894 177.300 0.065 0.000 1.187 36 P CA 0.670 63.805 63.100 0.059 0.000 0.766 36 P CB 0.528 32.254 31.700 0.042 0.000 0.820 37 G N 0.271 109.113 108.800 0.070 0.000 2.157 37 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 37 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 37 G C 0.305 175.246 174.900 0.068 0.000 0.979 37 G CA -0.224 44.909 45.100 0.055 0.000 0.650 37 G HN 0.789 nan 8.290 nan 0.000 0.529 38 H N 1.358 120.435 119.070 0.013 0.000 2.815 38 H HA 0.434 4.989 4.556 -0.000 0.000 0.350 38 H C 1.577 176.913 175.328 0.014 0.000 1.080 38 H CA 0.592 56.648 56.048 0.012 0.000 1.433 38 H CB 0.476 30.246 29.762 0.013 0.000 1.432 38 H HN 0.600 nan 8.280 nan 0.000 0.592 39 I N 2.264 122.851 120.570 0.028 0.000 3.138 39 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 39 I C -2.269 173.975 176.117 0.213 0.000 1.148 39 I CA -2.125 59.229 61.300 0.089 0.000 1.315 39 I CB -0.100 37.898 38.000 -0.003 0.000 1.426 39 I HN 0.356 nan 8.210 nan 0.000 0.615 40 P HA 0.224 nan 4.420 nan 0.000 0.266 40 P C -0.968 176.398 177.300 0.111 0.000 1.195 40 P CA 0.094 63.253 63.100 0.098 0.000 0.768 40 P CB 0.582 32.317 31.700 0.057 0.000 0.838 41 L N 3.601 124.874 121.223 0.084 0.000 2.565 41 L HA 0.433 4.772 4.340 -0.000 0.000 0.261 41 L C -1.699 175.202 176.870 0.051 0.000 0.932 41 L CA -0.552 54.333 54.840 0.076 0.000 0.878 41 L CB 2.087 44.200 42.059 0.090 0.000 1.333 41 L HN 0.045 nan 8.230 nan 0.000 0.409 42 V N 3.894 123.845 119.914 0.062 0.000 2.417 42 V HA 0.982 5.102 4.120 -0.000 0.000 0.291 42 V C 0.074 176.245 176.094 0.128 0.000 1.024 42 V CA 0.073 62.426 62.300 0.088 0.000 0.861 42 V CB 1.101 32.959 31.823 0.058 0.000 0.985 42 V HN 1.024 nan 8.190 nan 0.000 0.436 43 A N 7.163 130.077 122.820 0.157 0.000 2.449 43 A HA 0.977 5.297 4.320 -0.000 0.000 0.302 43 A C -3.052 174.587 177.584 0.092 0.000 1.048 43 A CA -1.734 50.375 52.037 0.119 0.000 0.708 43 A CB 2.328 21.355 19.000 0.046 0.000 1.274 43 A HN 0.566 nan 8.150 nan 0.000 0.410 44 P HA 0.480 nan 4.420 nan 0.000 0.278 44 P C -0.867 176.296 177.300 -0.228 0.000 1.238 44 P CA -0.093 62.783 63.100 -0.373 0.000 0.794 44 P CB 0.936 32.413 31.700 -0.372 0.000 0.955 45 L N 1.826 122.889 121.223 -0.268 0.000 2.334 45 L HA 0.427 4.767 4.340 -0.000 0.000 0.272 45 L C 1.022 177.809 176.870 -0.138 0.000 1.020 45 L CA -0.975 53.775 54.840 -0.149 0.000 0.812 45 L CB 1.303 43.297 42.059 -0.108 0.000 1.264 45 L HN 0.282 nan 8.230 nan 0.000 0.439 46 E N 1.373 121.520 120.200 -0.088 0.000 2.312 46 E HA 0.357 4.707 4.350 -0.000 0.000 0.259 46 E C -0.373 176.193 176.600 -0.056 0.000 1.122 46 E CA -0.764 55.595 56.400 -0.069 0.000 0.922 46 E CB 1.641 31.312 29.700 -0.048 0.000 1.109 46 E HN 0.376 nan 8.360 nan 0.000 0.442 47 I N 2.032 122.575 120.570 -0.044 0.000 2.671 47 I HA -0.091 4.079 4.170 -0.000 0.000 0.285 47 I C 0.546 176.648 176.117 -0.024 0.000 1.148 47 I CA 0.721 62.002 61.300 -0.032 0.000 1.386 47 I CB -0.391 37.594 38.000 -0.025 0.000 1.406 47 I HN 0.389 nan 8.210 nan 0.000 0.540 48 S N 4.457 120.146 115.700 -0.020 0.000 2.661 48 S HA 0.812 5.282 4.470 -0.000 0.000 0.268 48 S C -0.833 173.767 174.600 0.000 0.000 1.162 48 S CA -1.032 57.162 58.200 -0.011 0.000 0.817 48 S CB 1.333 64.525 63.200 -0.014 0.000 1.141 48 S HN 0.635 nan 8.310 nan 0.000 0.477 49 A N 0.167 122.999 122.820 0.020 0.000 2.301 49 A HA 0.867 5.186 4.320 -0.000 0.000 0.312 49 A C 0.238 177.848 177.584 0.044 0.000 1.182 49 A CA -0.313 51.757 52.037 0.056 0.000 0.826 49 A CB 0.395 19.462 19.000 0.111 0.000 1.134 49 A HN 1.742 nan 8.150 nan 0.000 0.501 50 A N 2.186 125.013 122.820 0.011 0.000 2.290 50 A HA 0.635 4.954 4.320 -0.000 0.000 0.310 50 A C 0.312 177.832 177.584 -0.105 0.000 1.202 50 A CA -0.569 51.437 52.037 -0.053 0.000 0.837 50 A CB 0.272 19.214 19.000 -0.097 0.000 1.139 50 A HN 0.891 nan 8.150 nan 0.000 0.509 51 R N 3.071 123.472 120.500 -0.164 0.000 2.295 51 R HA 0.571 4.911 4.340 -0.000 0.000 0.324 51 R C -1.636 174.467 176.300 -0.329 0.000 0.968 51 R CA -0.402 55.465 56.100 -0.389 0.000 0.837 51 R CB 0.456 30.579 30.300 -0.293 0.000 1.133 51 R HN 0.699 nan 8.270 nan 0.000 0.450 52 L N 5.137 126.124 121.223 -0.393 0.000 2.277 52 L HA 0.403 4.743 4.340 -0.000 0.000 0.284 52 L C -0.122 176.618 176.870 -0.217 0.000 1.028 52 L CA -0.571 54.102 54.840 -0.278 0.000 0.835 52 L CB 1.432 43.283 42.059 -0.348 0.000 1.215 52 L HN 0.501 nan 8.230 nan 0.000 0.425 53 K N 4.628 124.939 120.400 -0.149 0.000 2.276 53 K HA 0.357 4.677 4.320 -0.000 0.000 0.285 53 K C -0.733 175.835 176.600 -0.053 0.000 1.062 53 K CA -0.417 55.808 56.287 -0.103 0.000 0.918 53 K CB 0.755 33.207 32.500 -0.080 0.000 1.055 53 K HN 0.395 nan 8.250 nan 0.000 0.477 54 K N 3.105 123.483 120.400 -0.036 0.000 2.601 54 K HA 0.217 4.537 4.320 -0.000 0.000 0.249 54 K C -0.606 175.993 176.600 -0.002 0.000 0.966 54 K CA -0.207 56.076 56.287 -0.007 0.000 0.827 54 K CB 1.391 33.901 32.500 0.016 0.000 1.178 54 K HN 0.839 nan 8.250 nan 0.000 0.437 55 G N 2.797 111.598 108.800 0.001 0.000 2.366 55 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.299 55 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.299 55 G C 0.801 175.702 174.900 0.002 0.000 1.020 55 G CA 0.930 46.031 45.100 0.003 0.000 1.026 55 G HN 1.327 nan 8.290 nan 0.000 0.512 56 G N -1.026 107.773 108.800 -0.002 0.000 2.458 56 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.237 56 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.237 56 G C 0.656 175.554 174.900 -0.003 0.000 1.113 56 G CA 1.159 46.258 45.100 -0.001 0.000 0.655 56 G HN 1.065 nan 8.290 nan 0.000 0.513 57 K N 2.085 122.484 120.400 -0.003 0.000 2.249 57 K HA 0.487 4.807 4.320 -0.000 0.000 0.280 57 K C 0.088 176.669 176.600 -0.032 0.000 1.033 57 K CA 0.579 56.865 56.287 -0.002 0.000 0.946 57 K CB 1.012 33.518 32.500 0.009 0.000 1.005 57 K HN 0.440 nan 8.250 nan 0.000 0.469 58 T N -0.020 114.506 114.554 -0.048 0.000 2.792 58 T HA 0.220 4.570 4.350 -0.000 0.000 0.280 58 T C -0.472 174.112 174.700 -0.193 0.000 0.990 58 T CA -1.018 60.980 62.100 -0.171 0.000 0.960 58 T CB 1.682 70.389 68.868 -0.269 0.000 0.939 58 T HN 0.391 nan 8.240 nan 0.000 0.439 59 Q N 2.187 121.834 119.800 -0.254 0.000 2.257 59 Q HA 0.469 4.809 4.340 -0.000 0.000 0.255 59 Q C -1.955 173.832 176.000 -0.355 0.000 0.920 59 Q CA -0.528 55.163 55.803 -0.186 0.000 0.927 59 Q CB 0.688 29.340 28.738 -0.143 0.000 1.229 59 Q HN 0.765 nan 8.270 nan 0.000 0.433 60 Y N 3.571 123.817 120.300 -0.090 0.000 2.377 60 Y HA 0.570 5.119 4.550 -0.000 0.000 0.339 60 Y C -0.299 175.539 175.900 -0.102 0.000 1.011 60 Y CA -0.736 57.309 58.100 -0.093 0.000 1.093 60 Y CB 1.414 39.840 38.460 -0.057 0.000 1.201 60 Y HN 0.503 nan 8.280 nan 0.000 0.455 61 I N 2.798 123.383 120.570 0.024 0.000 2.498 61 I HA 0.556 4.726 4.170 -0.000 0.000 0.290 61 I C -0.497 175.627 176.117 0.011 0.000 1.032 61 I CA -1.147 60.142 61.300 -0.017 0.000 1.073 61 I CB 1.884 39.821 38.000 -0.104 0.000 1.251 61 I HN 0.665 nan 8.210 nan 0.000 0.426 62 A N 6.421 129.249 122.820 0.013 0.000 2.362 62 A HA 0.627 4.946 4.320 -0.000 0.000 0.276 62 A C -0.430 177.153 177.584 -0.002 0.000 1.153 62 A CA -0.245 51.796 52.037 0.007 0.000 0.813 62 A CB 0.434 19.435 19.000 0.003 0.000 1.081 62 A HN 0.472 nan 8.150 nan 0.000 0.507 63 V N 2.882 122.792 119.914 -0.007 0.000 2.444 63 V HA 0.247 4.367 4.120 -0.000 0.000 0.294 63 V C 0.367 176.451 176.094 -0.016 0.000 1.022 63 V CA -0.374 61.919 62.300 -0.012 0.000 0.850 63 V CB 1.883 33.694 31.823 -0.020 0.000 0.992 63 V HN 0.852 nan 8.190 nan 0.000 0.426 64 S N 4.691 120.383 115.700 -0.013 0.000 3.965 64 S HA 0.491 4.960 4.470 -0.000 0.000 0.195 64 S C 0.931 175.512 174.600 -0.031 0.000 1.449 64 S CA 0.288 58.477 58.200 -0.018 0.000 0.965 64 S CB -0.180 63.014 63.200 -0.010 0.000 1.459 64 S HN 1.413 nan 8.310 nan 0.000 0.476 65 G N 1.421 110.192 108.800 -0.050 0.000 2.622 65 G HA2 0.144 4.104 3.960 -0.000 0.000 0.272 65 G HA3 0.144 4.104 3.960 -0.000 0.000 0.272 65 G C 0.380 175.228 174.900 -0.087 0.000 1.308 65 G CA -0.367 44.680 45.100 -0.089 0.000 0.919 65 G HN 1.579 nan 8.290 nan 0.000 0.565 66 G N -2.929 105.768 108.800 -0.172 0.000 2.358 66 G HA2 0.446 4.405 3.960 -0.000 0.000 0.198 66 G HA3 0.446 4.405 3.960 -0.000 0.000 0.198 66 G C -0.560 174.124 174.900 -0.359 0.000 1.220 66 G CA 0.174 45.202 45.100 -0.120 0.000 1.187 66 G HN 1.736 nan 8.290 nan 0.000 0.544 67 F N -0.487 119.461 119.950 -0.003 0.000 2.588 67 F HA 0.735 5.262 4.527 -0.000 0.000 0.310 67 F C -0.101 175.694 175.800 -0.009 0.000 1.082 67 F CA -0.708 57.289 58.000 -0.005 0.000 0.929 67 F CB 2.196 41.196 39.000 -0.001 0.000 1.254 67 F HN 0.535 nan 8.300 nan 0.000 0.455 68 L N 2.863 124.192 121.223 0.177 0.000 2.296 68 L HA 0.538 4.878 4.340 -0.000 0.000 0.286 68 L C -0.795 176.132 176.870 0.094 0.000 1.023 68 L CA -0.005 54.887 54.840 0.087 0.000 0.812 68 L CB 1.099 43.171 42.059 0.022 0.000 1.223 68 L HN 0.486 nan 8.230 nan 0.000 0.421 69 E N 4.735 124.969 120.200 0.058 0.000 2.182 69 E HA 0.381 4.731 4.350 -0.000 0.000 0.258 69 E C -1.424 175.185 176.600 0.015 0.000 0.879 69 E CA -0.428 55.995 56.400 0.038 0.000 0.754 69 E CB 2.137 31.857 29.700 0.033 0.000 1.162 69 E HN 0.404 nan 8.360 nan 0.000 0.419 70 V N 4.039 123.952 119.914 -0.001 0.000 2.483 70 V HA 0.520 4.640 4.120 -0.000 0.000 0.295 70 V C 0.160 176.271 176.094 0.028 0.000 1.035 70 V CA -0.685 61.604 62.300 -0.018 0.000 0.896 70 V CB 1.681 33.432 31.823 -0.121 0.000 0.986 70 V HN 0.514 nan 8.190 nan 0.000 0.447 71 R N 3.603 124.127 120.500 0.039 0.000 2.795 71 R HA 0.426 4.766 4.340 -0.000 0.000 0.275 71 R C -2.315 174.025 176.300 0.068 0.000 0.981 71 R CA -1.923 54.210 56.100 0.055 0.000 0.917 71 R CB 1.330 31.655 30.300 0.042 0.000 1.202 71 R HN 0.277 nan 8.270 nan 0.000 0.469 72 P HA -0.249 nan 4.420 nan 0.000 0.218 72 P C 0.333 177.672 177.300 0.064 0.000 1.147 72 P CA 1.587 64.732 63.100 0.075 0.000 0.827 72 P CB 0.163 31.895 31.700 0.053 0.000 0.778 73 D N -1.637 118.797 120.400 0.056 0.000 2.388 73 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 73 D C 0.562 176.910 176.300 0.079 0.000 1.035 73 D CA 0.449 54.483 54.000 0.057 0.000 0.875 73 D CB 0.187 41.012 40.800 0.041 0.000 0.984 73 D HN 0.283 nan 8.370 nan 0.000 0.508 74 K N -0.204 120.241 120.400 0.076 0.000 2.557 74 K HA 0.540 4.860 4.320 -0.000 0.000 0.261 74 K C -1.835 174.806 176.600 0.068 0.000 0.932 74 K CA -0.899 55.449 56.287 0.102 0.000 0.829 74 K CB 2.446 35.016 32.500 0.117 0.000 1.358 74 K HN -0.165 nan 8.250 nan 0.000 0.430 75 V N 1.846 121.798 119.914 0.064 0.000 2.540 75 V HA 0.455 4.575 4.120 -0.000 0.000 0.302 75 V C -0.786 175.336 176.094 0.046 0.000 1.035 75 V CA -0.501 61.816 62.300 0.028 0.000 0.873 75 V CB 2.075 33.893 31.823 -0.008 0.000 0.992 75 V HN 0.926 nan 8.190 nan 0.000 0.428 76 T N 6.004 120.583 114.554 0.043 0.000 2.807 76 T HA 0.640 4.990 4.350 -0.000 0.000 0.279 76 T C -0.366 174.362 174.700 0.047 0.000 0.993 76 T CA -0.185 61.947 62.100 0.054 0.000 0.970 76 T CB 1.258 70.160 68.868 0.056 0.000 0.950 76 T HN 0.384 nan 8.240 nan 0.000 0.441 77 I N 3.917 124.514 120.570 0.046 0.000 2.328 77 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 77 I C -0.722 175.433 176.117 0.062 0.000 1.012 77 I CA -0.662 60.664 61.300 0.044 0.000 1.195 77 I CB 0.966 38.974 38.000 0.013 0.000 1.350 77 I HN 0.381 nan 8.210 nan 0.000 0.464 78 L N 7.441 128.720 121.223 0.092 0.000 2.287 78 L HA 0.590 4.930 4.340 -0.000 0.000 0.280 78 L C 0.290 177.226 176.870 0.109 0.000 1.055 78 L CA -0.115 54.786 54.840 0.102 0.000 0.863 78 L CB 0.936 43.069 42.059 0.123 0.000 1.245 78 L HN 0.594 nan 8.230 nan 0.000 0.432 79 A N 1.893 124.754 122.820 0.069 0.000 2.312 79 A HA 0.489 4.809 4.320 -0.000 0.000 0.326 79 A C 0.826 178.439 177.584 0.048 0.000 1.172 79 A CA -0.560 51.505 52.037 0.047 0.000 0.821 79 A CB 1.093 20.108 19.000 0.026 0.000 1.166 79 A HN 0.641 nan 8.150 nan 0.000 0.493 80 Q N 0.305 120.128 119.800 0.038 0.000 2.084 80 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 80 Q C 0.671 176.685 176.000 0.023 0.000 0.978 80 Q CA 1.794 57.617 55.803 0.033 0.000 0.844 80 Q CB -0.261 28.490 28.738 0.023 0.000 0.898 80 Q HN 0.926 nan 8.270 nan 0.000 0.426 81 A N -0.896 121.934 122.820 0.016 0.000 2.520 81 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 81 A C -1.531 176.061 177.584 0.012 0.000 1.051 81 A CA -0.006 52.039 52.037 0.014 0.000 0.690 81 A CB 1.913 20.919 19.000 0.009 0.000 1.281 81 A HN 0.100 nan 8.150 nan 0.000 0.402 82 A N 1.486 124.315 122.820 0.016 0.000 2.520 82 A HA 0.816 5.136 4.320 -0.000 0.000 0.298 82 A C -1.388 176.207 177.584 0.018 0.000 1.051 82 A CA -0.448 51.597 52.037 0.014 0.000 0.690 82 A CB 1.415 20.424 19.000 0.015 0.000 1.281 82 A HN 0.749 nan 8.150 nan 0.000 0.402 83 E N 1.002 121.210 120.200 0.015 0.000 2.263 83 E HA 0.488 4.838 4.350 -0.000 0.000 0.268 83 E C -0.838 175.775 176.600 0.021 0.000 0.884 83 E CA -0.590 55.822 56.400 0.021 0.000 0.766 83 E CB 1.609 31.319 29.700 0.016 0.000 1.196 83 E HN 0.611 nan 8.360 nan 0.000 0.416 84 R N 1.311 121.832 120.500 0.034 0.000 2.623 84 R HA 0.189 4.529 4.340 -0.000 0.000 0.271 84 R C 1.181 177.504 176.300 0.039 0.000 1.043 84 R CA 0.517 56.640 56.100 0.038 0.000 1.083 84 R CB 0.415 30.757 30.300 0.070 0.000 0.974 84 R HN 0.776 nan 8.270 nan 0.000 0.436 85 A N 3.278 126.127 122.820 0.048 0.000 1.927 85 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 85 A C 1.743 179.345 177.584 0.030 0.000 1.185 85 A CA 1.976 54.038 52.037 0.042 0.000 0.639 85 A CB -0.476 18.564 19.000 0.066 0.000 0.820 85 A HN 0.896 nan 8.150 nan 0.000 0.451 86 E N -0.353 119.871 120.200 0.039 0.000 2.418 86 E HA -0.146 4.203 4.350 -0.000 0.000 0.197 86 E C 0.032 176.647 176.600 0.026 0.000 1.026 86 E CA 1.186 57.605 56.400 0.031 0.000 0.862 86 E CB -0.355 29.367 29.700 0.037 0.000 0.799 86 E HN 0.552 nan 8.360 nan 0.000 0.518 87 D N 0.780 121.197 120.400 0.028 0.000 2.349 87 D HA 0.211 4.851 4.640 -0.000 0.000 0.214 87 D C 0.411 176.721 176.300 0.017 0.000 1.063 87 D CA -0.109 53.906 54.000 0.024 0.000 0.847 87 D CB 0.406 41.223 40.800 0.030 0.000 0.933 87 D HN 0.229 nan 8.370 nan 0.000 0.513 88 I N 1.729 122.307 120.570 0.013 0.000 2.471 88 I HA -0.033 4.137 4.170 -0.000 0.000 0.286 88 I C 0.578 176.697 176.117 0.004 0.000 1.079 88 I CA -0.227 61.077 61.300 0.007 0.000 1.398 88 I CB 0.660 38.662 38.000 0.003 0.000 1.403 88 I HN -0.263 nan 8.210 nan 0.000 0.530 89 D N 6.819 127.221 120.400 0.003 0.000 2.374 89 D HA 0.085 4.725 4.640 -0.000 0.000 0.240 89 D C 0.842 177.141 176.300 -0.002 0.000 1.229 89 D CA -0.118 53.882 54.000 0.002 0.000 0.895 89 D CB 1.395 42.197 40.800 0.002 0.000 1.046 89 D HN 0.260 nan 8.370 nan 0.000 0.498 90 V N 5.007 124.919 119.914 -0.003 0.000 2.358 90 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 90 V C 2.509 178.600 176.094 -0.006 0.000 1.047 90 V CA 1.178 63.474 62.300 -0.006 0.000 1.035 90 V CB -0.600 31.218 31.823 -0.008 0.000 0.658 90 V HN 0.613 nan 8.190 nan 0.000 0.452 91 L N -0.012 121.208 121.223 -0.004 0.000 2.042 91 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 91 L C 2.776 179.644 176.870 -0.004 0.000 1.076 91 L CA 2.041 56.879 54.840 -0.004 0.000 0.749 91 L CB -0.322 41.736 42.059 -0.003 0.000 0.893 91 L HN 0.256 nan 8.230 nan 0.000 0.432 92 R N -0.319 120.179 120.500 -0.003 0.000 2.083 92 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 92 R C 2.189 178.486 176.300 -0.004 0.000 1.137 92 R CA 1.594 57.692 56.100 -0.003 0.000 0.951 92 R CB -0.349 29.950 30.300 -0.002 0.000 0.851 92 R HN 0.525 nan 8.270 nan 0.000 0.434 93 A N 1.074 123.891 122.820 -0.005 0.000 1.930 93 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 93 A C 1.943 179.524 177.584 -0.007 0.000 1.175 93 A CA 1.375 53.408 52.037 -0.006 0.000 0.627 93 A CB -0.252 18.743 19.000 -0.008 0.000 0.815 93 A HN 0.332 nan 8.150 nan 0.000 0.443 94 K N -0.131 120.265 120.400 -0.007 0.000 2.057 94 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 94 K C 2.294 178.891 176.600 -0.005 0.000 1.049 94 K CA 1.140 57.423 56.287 -0.006 0.000 0.931 94 K CB -0.344 32.152 32.500 -0.006 0.000 0.714 94 K HN 0.427 nan 8.250 nan 0.000 0.440 95 A N 1.676 124.493 122.820 -0.005 0.000 1.933 95 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 95 A C 2.397 179.977 177.584 -0.005 0.000 1.175 95 A CA 1.842 53.877 52.037 -0.005 0.000 0.628 95 A CB -0.647 18.350 19.000 -0.005 0.000 0.814 95 A HN 0.339 nan 8.150 nan 0.000 0.444 96 A N -0.109 122.708 122.820 -0.006 0.000 1.902 96 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 96 A C 2.150 179.731 177.584 -0.005 0.000 1.181 96 A CA 1.973 54.006 52.037 -0.006 0.000 0.623 96 A CB -0.476 18.520 19.000 -0.006 0.000 0.818 96 A HN 0.562 nan 8.150 nan 0.000 0.443 97 K N -0.059 120.338 120.400 -0.005 0.000 2.009 97 K HA -0.212 4.107 4.320 -0.000 0.000 0.210 97 K C 1.877 178.476 176.600 -0.001 0.000 1.049 97 K CA 1.845 58.131 56.287 -0.003 0.000 0.929 97 K CB -0.252 32.245 32.500 -0.004 0.000 0.714 97 K HN 0.627 nan 8.250 nan 0.000 0.440 98 E N 0.078 120.277 120.200 -0.002 0.000 2.106 98 E HA -0.192 4.157 4.350 -0.000 0.000 0.192 98 E C 2.278 178.877 176.600 -0.000 0.000 0.984 98 E CA 0.759 57.159 56.400 -0.000 0.000 0.806 98 E CB -0.073 29.626 29.700 -0.001 0.000 0.750 98 E HN 0.289 nan 8.360 nan 0.000 0.458 99 R N 0.839 121.337 120.500 -0.004 0.000 2.073 99 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 99 R C 2.292 178.587 176.300 -0.008 0.000 1.134 99 R CA 1.379 57.474 56.100 -0.007 0.000 0.952 99 R CB -0.204 30.090 30.300 -0.011 0.000 0.850 99 R HN 0.136 nan 8.270 nan 0.000 0.433 100 A N 0.986 123.803 122.820 -0.005 0.000 1.902 100 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 100 A C 1.908 179.500 177.584 0.013 0.000 1.181 100 A CA 1.670 53.706 52.037 -0.002 0.000 0.623 100 A CB -0.443 18.558 19.000 0.001 0.000 0.818 100 A HN 0.514 nan 8.150 nan 0.000 0.443 101 E N -0.576 119.633 120.200 0.015 0.000 2.110 101 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 101 E C 2.337 178.954 176.600 0.028 0.000 0.988 101 E CA 1.087 57.501 56.400 0.023 0.000 0.804 101 E CB -0.159 29.550 29.700 0.015 0.000 0.745 101 E HN 0.521 nan 8.360 nan 0.000 0.458 102 R N 0.458 120.968 120.500 0.016 0.000 2.081 102 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 102 R C 2.413 178.726 176.300 0.021 0.000 1.131 102 R CA 1.040 57.150 56.100 0.016 0.000 0.960 102 R CB -0.141 30.162 30.300 0.005 0.000 0.856 102 R HN 0.076 nan 8.270 nan 0.000 0.436 103 R N 0.526 121.029 120.500 0.004 0.000 2.073 103 R HA -0.102 4.237 4.340 -0.000 0.000 0.234 103 R C 2.388 178.711 176.300 0.038 0.000 1.134 103 R CA 1.309 57.394 56.100 -0.025 0.000 0.952 103 R CB -0.402 29.855 30.300 -0.073 0.000 0.850 103 R HN 0.194 nan 8.270 nan 0.000 0.433 104 L N 0.529 121.814 121.223 0.103 0.000 2.046 104 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 104 L C 2.338 179.356 176.870 0.246 0.000 1.077 104 L CA 1.429 56.416 54.840 0.245 0.000 0.747 104 L CB -0.359 41.793 42.059 0.156 0.000 0.896 104 L HN 0.246 nan 8.230 nan 0.000 0.432 105 Q N -0.649 119.230 119.800 0.132 0.000 2.437 105 Q HA -0.079 4.261 4.340 -0.000 0.000 0.210 105 Q C 0.926 176.992 176.000 0.110 0.000 0.972 105 Q CA 0.306 56.166 55.803 0.094 0.000 0.903 105 Q CB 0.048 28.818 28.738 0.053 0.000 0.967 105 Q HN 0.297 nan 8.270 nan 0.000 0.486 106 S N 0.087 115.880 115.700 0.156 0.000 2.474 106 S HA 0.060 4.530 4.470 -0.000 0.000 0.276 106 S C 0.606 175.337 174.600 0.218 0.000 1.227 106 S CA -0.440 57.844 58.200 0.141 0.000 1.050 106 S CB 0.958 64.211 63.200 0.088 0.000 0.939 106 S HN 0.226 nan 8.310 nan 0.000 0.490 107 Q N 2.248 122.125 119.800 0.130 0.000 2.451 107 Q HA 0.057 4.397 4.340 -0.000 0.000 0.206 107 Q C 0.165 176.241 176.000 0.126 0.000 0.947 107 Q CA 0.193 56.061 55.803 0.109 0.000 0.937 107 Q CB 0.091 28.857 28.738 0.046 0.000 1.025 107 Q HN 0.692 nan 8.270 nan 0.000 0.511 108 Q N 1.253 121.127 119.800 0.123 0.000 2.479 108 Q HA -0.073 4.267 4.340 -0.000 0.000 0.267 108 Q C 0.364 176.448 176.000 0.141 0.000 1.071 108 Q CA 0.466 56.326 55.803 0.095 0.000 0.935 108 Q CB 0.478 29.247 28.738 0.052 0.000 1.295 108 Q HN 0.094 nan 8.270 nan 0.000 0.476 109 D N 0.845 121.301 120.400 0.094 0.000 1.293 109 D HA -0.128 4.512 4.640 -0.000 0.000 0.323 109 D C -0.170 176.197 176.300 0.112 0.000 1.325 109 D CA 0.924 54.986 54.000 0.104 0.000 1.085 109 D CB -0.316 40.519 40.800 0.057 0.000 2.070 109 D HN 0.700 nan 8.370 nan 0.000 0.654 110 D N 0.627 121.057 120.400 0.049 0.000 2.541 110 D HA -0.000 4.640 4.640 -0.000 0.000 0.231 110 D C 0.873 177.116 176.300 -0.096 0.000 1.163 110 D CA 0.054 54.058 54.000 0.007 0.000 1.077 110 D CB -0.647 40.159 40.800 0.010 0.000 1.110 110 D HN 0.263 nan 8.370 nan 0.000 0.499 111 I N 0.368 120.790 120.570 -0.246 0.000 2.876 111 I HA -0.125 4.045 4.170 -0.000 0.000 0.264 111 I C 0.023 175.869 176.117 -0.452 0.000 1.204 111 I CA 0.349 61.390 61.300 -0.431 0.000 1.485 111 I CB 0.037 37.624 38.000 -0.688 0.000 1.103 111 I HN 0.280 nan 8.210 nan 0.000 0.446 112 D N -0.457 119.700 120.400 -0.405 0.000 4.161 112 D HA -0.229 4.410 4.640 -0.000 0.000 0.246 112 D C 0.247 176.371 176.300 -0.295 0.000 1.064 112 D CA 0.370 54.232 54.000 -0.229 0.000 1.187 112 D CB -1.142 39.587 40.800 -0.118 0.000 0.871 112 D HN 0.215 nan 8.370 nan 0.000 0.413 113 F N 2.157 122.106 119.950 -0.002 0.000 2.234 113 F HA 0.064 4.591 4.527 0.000 0.000 0.296 113 F C 2.614 178.411 175.800 -0.004 0.000 1.089 113 F CA 1.045 59.043 58.000 -0.003 0.000 1.343 113 F CB -0.185 38.813 39.000 -0.003 0.000 1.040 113 F HN 0.261 nan 8.300 nan 0.000 0.498 114 K N 0.646 121.145 120.400 0.166 0.000 2.044 114 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 114 K C 2.163 178.793 176.600 0.049 0.000 1.049 114 K CA 1.709 58.049 56.287 0.089 0.000 0.927 114 K CB -0.067 32.471 32.500 0.063 0.000 0.713 114 K HN 0.071 nan 8.250 nan 0.000 0.443 115 R N -0.477 120.038 120.500 0.025 0.000 2.200 115 R HA 0.117 4.457 4.340 -0.000 0.000 0.208 115 R C 1.974 178.271 176.300 -0.004 0.000 1.033 115 R CA 0.922 57.024 56.100 0.003 0.000 1.000 115 R CB -0.036 30.258 30.300 -0.011 0.000 0.906 115 R HN 0.290 nan 8.270 nan 0.000 0.462 116 A N 0.838 123.653 122.820 -0.009 0.000 1.930 116 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 116 A C 1.694 179.294 177.584 0.027 0.000 1.175 116 A CA 1.263 53.295 52.037 -0.009 0.000 0.627 116 A CB -0.227 18.750 19.000 -0.038 0.000 0.815 116 A HN 0.173 nan 8.150 nan 0.000 0.443 117 E N 0.031 120.262 120.200 0.053 0.000 2.106 117 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 117 E C 2.049 178.662 176.600 0.022 0.000 0.984 117 E CA 0.814 57.242 56.400 0.046 0.000 0.806 117 E CB -0.345 29.387 29.700 0.053 0.000 0.750 117 E HN 0.671 nan 8.360 nan 0.000 0.458 118 L N 0.510 121.743 121.223 0.016 0.000 2.093 118 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 118 L C 2.586 179.456 176.870 -0.000 0.000 1.085 118 L CA 1.002 55.844 54.840 0.004 0.000 0.755 118 L CB -0.526 41.533 42.059 0.000 0.000 0.904 118 L HN 0.061 nan 8.230 nan 0.000 0.435 119 A N 0.080 122.900 122.820 -0.001 0.000 1.908 119 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 119 A C 2.203 179.786 177.584 -0.002 0.000 1.181 119 A CA 1.809 53.844 52.037 -0.004 0.000 0.627 119 A CB -0.692 18.302 19.000 -0.009 0.000 0.818 119 A HN 0.330 nan 8.150 nan 0.000 0.445 120 L N -0.402 120.823 121.223 0.003 0.000 2.017 120 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 120 L C 2.145 179.015 176.870 -0.000 0.000 1.073 120 L CA 2.127 56.969 54.840 0.004 0.000 0.745 120 L CB -0.521 41.545 42.059 0.012 0.000 0.894 120 L HN 0.164 nan 8.230 nan 0.000 0.432 121 K N -0.007 120.393 120.400 -0.000 0.000 2.063 121 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 121 K C 2.216 178.811 176.600 -0.008 0.000 1.048 121 K CA 1.613 57.897 56.287 -0.005 0.000 0.928 121 K CB -0.491 32.005 32.500 -0.006 0.000 0.713 121 K HN 0.432 nan 8.250 nan 0.000 0.442 122 R N 0.267 120.762 120.500 -0.008 0.000 2.081 122 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 122 R C 2.368 178.663 176.300 -0.009 0.000 1.131 122 R CA 1.333 57.428 56.100 -0.009 0.000 0.960 122 R CB -0.361 29.934 30.300 -0.008 0.000 0.856 122 R HN 0.209 nan 8.270 nan 0.000 0.436 123 A N 0.786 123.602 122.820 -0.008 0.000 1.872 123 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 123 A C 2.125 179.702 177.584 -0.011 0.000 1.187 123 A CA 1.109 53.141 52.037 -0.008 0.000 0.614 123 A CB -0.352 18.644 19.000 -0.007 0.000 0.826 123 A HN 0.168 nan 8.150 nan 0.000 0.442 124 M N 0.181 119.774 119.600 -0.011 0.000 2.108 124 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 124 M C 1.866 178.154 176.300 -0.019 0.000 1.066 124 M CA 2.101 57.393 55.300 -0.014 0.000 1.107 124 M CB -0.495 32.098 32.600 -0.012 0.000 1.356 124 M HN 0.567 nan 8.290 nan 0.000 0.406 125 N N -0.311 118.379 118.700 -0.017 0.000 2.084 125 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 125 N C 1.635 177.132 175.510 -0.022 0.000 1.030 125 N CA 1.689 54.727 53.050 -0.020 0.000 0.849 125 N CB -0.041 38.436 38.487 -0.015 0.000 1.012 125 N HN 0.319 nan 8.380 nan 0.000 0.423 126 R N -0.238 120.251 120.500 -0.017 0.000 2.091 126 R HA -0.037 4.303 4.340 -0.000 0.000 0.238 126 R C 2.218 178.505 176.300 -0.022 0.000 1.136 126 R CA 1.237 57.328 56.100 -0.016 0.000 0.959 126 R CB -0.401 29.893 30.300 -0.010 0.000 0.856 126 R HN 0.291 nan 8.270 nan 0.000 0.437 127 L N -0.318 120.891 121.223 -0.023 0.000 2.056 127 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 127 L C 2.633 179.479 176.870 -0.041 0.000 1.078 127 L CA 1.177 56.001 54.840 -0.027 0.000 0.749 127 L CB -0.454 41.591 42.059 -0.022 0.000 0.901 127 L HN 0.205 nan 8.230 nan 0.000 0.433 128 S N -0.421 115.251 115.700 -0.047 0.000 2.356 128 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 128 S C 1.980 176.517 174.600 -0.104 0.000 1.032 128 S CA 1.378 59.536 58.200 -0.069 0.000 1.005 128 S CB -0.135 63.029 63.200 -0.060 0.000 0.867 128 S HN 0.171 nan 8.310 nan 0.000 0.449 129 V N 2.332 122.193 119.914 -0.089 0.000 2.343 129 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 129 V C 2.862 178.905 176.094 -0.085 0.000 1.051 129 V CA 1.708 63.947 62.300 -0.103 0.000 1.036 129 V CB -1.417 30.387 31.823 -0.032 0.000 0.654 129 V HN 0.610 nan 8.190 nan 0.000 0.451 130 A N -0.425 122.364 122.820 -0.051 0.000 1.948 130 A HA -0.296 4.023 4.320 -0.000 0.000 0.220 130 A C 2.133 179.687 177.584 -0.050 0.000 1.177 130 A CA 2.050 54.067 52.037 -0.034 0.000 0.636 130 A CB -0.545 18.441 19.000 -0.024 0.000 0.815 130 A HN 0.643 nan 8.150 nan 0.000 0.449 131 E N -1.024 119.132 120.200 -0.073 0.000 2.333 131 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 131 E C 0.762 177.297 176.600 -0.109 0.000 1.007 131 E CA 0.672 57.024 56.400 -0.080 0.000 0.845 131 E CB -0.090 29.556 29.700 -0.090 0.000 0.766 131 E HN 0.511 nan 8.360 nan 0.000 0.507 132 M N 1.265 120.768 119.600 -0.161 0.000 2.475 132 M HA 0.106 4.586 4.480 -0.000 0.000 0.261 132 M C 0.338 176.616 176.300 -0.037 0.000 1.177 132 M CA 0.223 55.392 55.300 -0.219 0.000 0.979 132 M CB -0.384 31.805 32.600 -0.686 0.000 1.482 132 M HN -0.047 nan 8.290 nan 0.000 0.484 133 K N 0.000 120.395 120.400 -0.008 0.000 2.780 133 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 133 K CA 0.000 56.310 56.287 0.038 0.000 0.838 133 K CB 0.000 32.514 32.500 0.023 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543