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 3bnv_1_E DATA FIRST_RESID 13 DATA SEQUENCE LEEYASAEDI SRVRAELLTC PELNTSLAGT IIEIDKNYAK SILITTSEXV DATA SEQUENCE ADDQGLIFDA FIFAAANYVA QASINKEFSV IIGSKCFFYA PLKLGDVLEL DATA SEQUENCE EAHALFDETS KKRDVKVVGH VKEIKXFEGT IQVVSTDEHI FK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 177.001 176.870 0.219 0.000 1.165 13 L CA 0.000 54.925 54.840 0.142 0.000 0.813 13 L CB 0.000 42.122 42.059 0.104 0.000 0.961 14 E N 2.595 122.883 120.200 0.146 0.000 2.053 14 E HA -0.070 4.280 4.350 -0.000 0.000 0.297 14 E C -0.131 176.554 176.600 0.143 0.000 1.173 14 E CA 0.368 56.868 56.400 0.166 0.000 1.219 14 E CB -0.069 29.685 29.700 0.091 0.000 1.103 14 E HN 0.651 nan 8.360 nan 0.000 0.476 15 E N 1.488 121.793 120.200 0.175 0.000 2.789 15 E HA 0.074 4.424 4.350 -0.000 0.000 0.208 15 E C -0.449 176.037 176.600 -0.192 0.000 0.988 15 E CA -0.516 55.867 56.400 -0.029 0.000 1.092 15 E CB -0.145 29.489 29.700 -0.110 0.000 1.066 15 E HN 0.328 nan 8.360 nan 0.000 0.465 16 Y N 0.813 121.117 120.300 0.007 0.000 2.445 16 Y HA 0.535 5.085 4.550 -0.000 0.000 0.247 16 Y C 0.797 176.700 175.900 0.005 0.000 1.129 16 Y CA 0.088 58.192 58.100 0.007 0.000 1.251 16 Y CB 1.331 39.796 38.460 0.008 0.000 1.176 16 Y HN 0.302 nan 8.280 nan 0.000 0.522 17 A N -0.837 122.063 122.820 0.133 0.000 2.536 17 A HA 0.696 5.016 4.320 -0.000 0.000 0.293 17 A C -0.129 177.486 177.584 0.051 0.000 1.119 17 A CA 0.035 52.117 52.037 0.075 0.000 0.654 17 A CB 0.369 19.413 19.000 0.073 0.000 1.291 17 A HN 0.007 nan 8.150 nan 0.000 0.439 18 S N -1.123 114.597 115.700 0.034 0.000 4.333 18 S HA 0.712 5.182 4.470 -0.000 0.000 0.203 18 S C 1.340 175.953 174.600 0.022 0.000 1.107 18 S CA 0.736 58.950 58.200 0.024 0.000 1.753 18 S CB 0.183 63.391 63.200 0.014 0.000 1.009 18 S HN 2.138 nan 8.310 nan 0.000 0.779 19 A N 0.362 123.191 122.820 0.015 0.000 2.115 19 A HA 0.400 4.720 4.320 -0.000 0.000 0.211 19 A C 0.780 178.371 177.584 0.012 0.000 1.169 19 A CA -0.031 52.014 52.037 0.013 0.000 0.787 19 A CB -0.561 18.445 19.000 0.010 0.000 0.858 19 A HN 0.718 nan 8.150 nan 0.000 0.474 20 E N 0.978 121.185 120.200 0.011 0.000 1.800 20 E HA 0.181 4.531 4.350 -0.000 0.000 0.262 20 E C 0.033 176.641 176.600 0.013 0.000 1.219 20 E CA 0.314 56.720 56.400 0.010 0.000 1.051 20 E CB 0.141 29.846 29.700 0.009 0.000 1.074 20 E HN 0.566 nan 8.360 nan 0.000 0.433 21 D N 1.346 121.753 120.400 0.011 0.000 1.832 21 D HA -0.151 4.489 4.640 -0.000 0.000 0.054 21 D C 1.154 177.460 176.300 0.010 0.000 1.451 21 D CA -0.016 53.991 54.000 0.011 0.000 0.564 21 D CB -0.982 39.829 40.800 0.018 0.000 3.259 21 D HN 0.258 nan 8.370 nan 0.000 0.191 22 I N 1.682 122.260 120.570 0.013 0.000 2.130 22 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 22 I C 2.548 178.671 176.117 0.009 0.000 1.023 22 I CA 2.483 63.790 61.300 0.013 0.000 1.293 22 I CB -0.628 37.380 38.000 0.013 0.000 1.001 22 I HN 0.285 nan 8.210 nan 0.000 0.407 23 S N 0.629 116.334 115.700 0.008 0.000 2.341 23 S HA -0.216 4.254 4.470 -0.000 0.000 0.204 23 S C 2.160 176.762 174.600 0.003 0.000 1.038 23 S CA 1.424 59.627 58.200 0.005 0.000 1.013 23 S CB -0.363 62.840 63.200 0.004 0.000 0.994 23 S HN 0.451 nan 8.310 nan 0.000 0.430 24 R N 0.811 121.312 120.500 0.003 0.000 2.208 24 R HA -0.144 4.196 4.340 -0.000 0.000 0.262 24 R C 1.625 177.923 176.300 -0.003 0.000 1.166 24 R CA 2.527 58.628 56.100 0.001 0.000 0.987 24 R CB -1.477 28.825 30.300 0.005 0.000 0.887 24 R HN 0.378 nan 8.270 nan 0.000 0.459 25 V N -0.156 119.756 119.914 -0.003 0.000 2.523 25 V HA 0.080 4.199 4.120 -0.000 0.000 0.226 25 V C 2.536 178.628 176.094 -0.004 0.000 1.107 25 V CA 1.299 63.592 62.300 -0.011 0.000 1.121 25 V CB -0.664 31.153 31.823 -0.011 0.000 0.753 25 V HN 0.281 nan 8.190 nan 0.000 0.497 26 R N -0.070 120.433 120.500 0.006 0.000 2.127 26 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 26 R C 2.251 178.556 176.300 0.009 0.000 1.134 26 R CA 1.449 57.558 56.100 0.015 0.000 0.975 26 R CB -0.522 29.791 30.300 0.022 0.000 0.865 26 R HN 0.578 nan 8.270 nan 0.000 0.447 27 A N 0.247 123.070 122.820 0.005 0.000 1.933 27 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 27 A C 1.812 179.393 177.584 -0.004 0.000 1.175 27 A CA 1.645 53.683 52.037 0.001 0.000 0.628 27 A CB -0.173 18.828 19.000 0.001 0.000 0.814 27 A HN 0.247 nan 8.150 nan 0.000 0.444 28 E N -0.951 119.245 120.200 -0.006 0.000 2.162 28 E HA 0.131 4.481 4.350 -0.000 0.000 0.193 28 E C 0.458 177.047 176.600 -0.018 0.000 0.953 28 E CA -0.000 56.392 56.400 -0.012 0.000 0.849 28 E CB -0.217 29.476 29.700 -0.012 0.000 0.810 28 E HN 0.584 nan 8.360 nan 0.000 0.470 29 L N 0.010 121.223 121.223 -0.017 0.000 2.490 29 L HA 0.158 4.498 4.340 -0.000 0.000 0.274 29 L C 0.358 177.218 176.870 -0.017 0.000 1.201 29 L CA 0.713 55.539 54.840 -0.022 0.000 0.869 29 L CB 0.188 42.231 42.059 -0.027 0.000 1.123 29 L HN 0.014 nan 8.230 nan 0.000 0.484 30 L N 0.979 122.181 121.223 -0.035 0.000 2.701 30 L HA 0.229 4.569 4.340 -0.000 0.000 0.238 30 L C 1.101 177.934 176.870 -0.062 0.000 1.106 30 L CA 0.111 54.914 54.840 -0.061 0.000 0.898 30 L CB 0.285 42.284 42.059 -0.101 0.000 1.188 30 L HN 0.905 nan 8.230 nan 0.000 0.508 31 T N -1.085 113.455 114.554 -0.023 0.000 2.909 31 T HA 0.159 4.509 4.350 -0.000 0.000 0.289 31 T C 0.692 175.430 174.700 0.064 0.000 1.005 31 T CA -0.252 61.849 62.100 0.001 0.000 1.084 31 T CB 0.562 69.440 68.868 0.016 0.000 0.975 31 T HN 0.332 nan 8.240 nan 0.000 0.509 32 C N 5.575 124.900 119.300 0.042 0.000 3.899 32 C HA -0.074 4.386 4.460 -0.000 0.000 0.297 32 C C -0.840 174.159 174.990 0.016 0.000 1.371 32 C CA -0.346 58.685 59.018 0.021 0.000 2.088 32 C CB -2.157 25.576 27.740 -0.013 0.000 1.346 32 C HN 0.776 nan 8.230 nan 0.000 0.658 33 P HA -0.090 nan 4.420 nan 0.000 0.221 33 P C 0.982 178.289 177.300 0.012 0.000 1.145 33 P CA 1.706 64.820 63.100 0.023 0.000 0.795 33 P CB 0.277 31.988 31.700 0.018 0.000 0.775 34 E N -1.601 118.599 120.200 0.000 0.000 2.538 34 E HA 0.138 4.488 4.350 -0.000 0.000 0.207 34 E C 0.178 176.755 176.600 -0.038 0.000 1.002 34 E CA -0.463 55.934 56.400 -0.005 0.000 0.952 34 E CB -0.440 29.270 29.700 0.015 0.000 1.031 34 E HN -0.024 nan 8.360 nan 0.000 0.476 35 L N 1.704 122.871 121.223 -0.093 0.000 2.490 35 L HA 0.077 4.416 4.340 -0.000 0.000 0.274 35 L C 0.001 176.785 176.870 -0.143 0.000 1.201 35 L CA 0.575 55.310 54.840 -0.175 0.000 0.869 35 L CB 0.367 42.178 42.059 -0.414 0.000 1.123 35 L HN 0.063 nan 8.230 nan 0.000 0.484 36 N N 1.750 120.390 118.700 -0.100 0.000 2.400 36 N HA -0.033 4.707 4.740 -0.000 0.000 0.267 36 N C 0.892 176.362 175.510 -0.066 0.000 1.208 36 N CA 0.445 53.462 53.050 -0.055 0.000 0.951 36 N CB 0.469 38.947 38.487 -0.013 0.000 1.227 36 N HN 0.846 nan 8.380 nan 0.000 0.488 37 T N -0.748 113.781 114.554 -0.042 0.000 3.113 37 T HA -0.094 4.256 4.350 -0.000 0.000 0.263 37 T C 1.434 176.150 174.700 0.027 0.000 1.143 37 T CA 0.827 62.931 62.100 0.006 0.000 1.090 37 T CB -0.143 68.769 68.868 0.073 0.000 0.922 37 T HN 0.425 nan 8.240 nan 0.000 0.521 38 S N 0.625 116.332 115.700 0.011 0.000 2.558 38 S HA 0.307 4.777 4.470 -0.000 0.000 0.217 38 S C 1.530 176.132 174.600 0.003 0.000 0.975 38 S CA -0.151 58.052 58.200 0.005 0.000 0.912 38 S CB -0.357 62.840 63.200 -0.004 0.000 0.776 38 S HN 0.511 nan 8.310 nan 0.000 0.526 39 L N -0.318 120.926 121.223 0.035 0.000 2.642 39 L HA 0.485 4.825 4.340 -0.000 0.000 0.233 39 L C 2.077 179.044 176.870 0.161 0.000 1.077 39 L CA 0.626 55.528 54.840 0.104 0.000 0.879 39 L CB 0.078 42.248 42.059 0.186 0.000 1.151 39 L HN 0.372 nan 8.230 nan 0.000 0.495 40 A N -0.206 122.663 122.820 0.081 0.000 2.469 40 A HA 0.611 4.931 4.320 -0.000 0.000 0.245 40 A C 1.001 178.693 177.584 0.181 0.000 1.221 40 A CA 0.409 52.503 52.037 0.094 0.000 0.946 40 A CB 0.278 19.238 19.000 -0.067 0.000 1.049 40 A HN 0.342 nan 8.150 nan 0.000 0.529 41 G N -1.332 107.551 108.800 0.138 0.000 2.655 41 G HA2 0.126 4.086 3.960 -0.000 0.000 0.680 41 G HA3 0.126 4.086 3.960 -0.000 0.000 0.680 41 G C -0.460 174.564 174.900 0.207 0.000 1.302 41 G CA -0.397 44.778 45.100 0.124 0.000 0.872 41 G HN 0.793 nan 8.290 nan 0.000 0.540 42 T N 0.368 114.974 114.554 0.088 0.000 2.824 42 T HA 0.581 4.931 4.350 -0.000 0.000 0.282 42 T C 0.317 174.982 174.700 -0.059 0.000 0.993 42 T CA 0.258 62.401 62.100 0.072 0.000 0.967 42 T CB 1.552 70.444 68.868 0.040 0.000 0.960 42 T HN 1.581 nan 8.240 nan 0.000 0.441 43 I N 2.141 122.625 120.570 -0.143 0.000 2.428 43 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 43 I C 0.675 176.726 176.117 -0.110 0.000 1.019 43 I CA -0.252 60.913 61.300 -0.225 0.000 1.351 43 I CB 0.351 38.114 38.000 -0.395 0.000 1.412 43 I HN 0.819 nan 8.210 nan 0.000 0.513 44 I N 1.242 121.757 120.570 -0.091 0.000 4.327 44 I HA 0.552 4.722 4.170 -0.000 0.000 0.331 44 I C 0.142 176.251 176.117 -0.014 0.000 1.348 44 I CA -0.036 61.245 61.300 -0.032 0.000 1.152 44 I CB 0.141 38.141 38.000 -0.001 0.000 1.151 44 I HN 0.716 nan 8.210 nan 0.000 0.410 45 E N 1.259 121.438 120.200 -0.036 0.000 2.354 45 E HA 0.617 4.967 4.350 -0.000 0.000 0.283 45 E C -1.881 174.714 176.600 -0.008 0.000 0.938 45 E CA -0.667 55.746 56.400 0.021 0.000 0.777 45 E CB 3.112 32.877 29.700 0.108 0.000 1.222 45 E HN 0.292 nan 8.360 nan 0.000 0.423 46 I N 2.548 123.142 120.570 0.040 0.000 2.802 46 I HA 0.591 4.761 4.170 -0.000 0.000 0.298 46 I C -1.812 174.362 176.117 0.095 0.000 1.176 46 I CA -0.127 61.189 61.300 0.026 0.000 1.025 46 I CB 2.023 40.005 38.000 -0.029 0.000 1.243 46 I HN 0.564 nan 8.210 nan 0.000 0.424 47 D N 3.649 124.119 120.400 0.117 0.000 2.725 47 D HA 0.233 4.873 4.640 -0.000 0.000 0.292 47 D C -1.435 174.909 176.300 0.074 0.000 1.288 47 D CA -0.569 53.484 54.000 0.088 0.000 0.784 47 D CB 1.742 42.594 40.800 0.086 0.000 1.308 47 D HN 0.269 nan 8.370 nan 0.000 0.429 48 K N 1.329 121.755 120.400 0.043 0.000 2.440 48 K HA -0.008 4.312 4.320 -0.000 0.000 0.275 48 K C 0.051 176.695 176.600 0.072 0.000 1.082 48 K CA 0.792 57.105 56.287 0.043 0.000 1.135 48 K CB -0.633 31.882 32.500 0.026 0.000 0.864 48 K HN 0.560 nan 8.250 nan 0.000 0.479 49 N N 1.180 119.921 118.700 0.067 0.000 2.753 49 N HA -0.317 4.423 4.740 -0.000 0.000 0.251 49 N C -1.119 174.449 175.510 0.097 0.000 1.097 49 N CA 0.914 54.015 53.050 0.084 0.000 0.786 49 N CB -0.884 37.672 38.487 0.115 0.000 1.137 49 N HN 0.615 nan 8.380 nan 0.000 0.566 50 Y N -0.189 120.051 120.300 -0.099 0.000 2.513 50 Y HA 0.691 5.241 4.550 -0.000 0.000 0.340 50 Y C -1.620 174.180 175.900 -0.166 0.000 1.055 50 Y CA -0.202 57.779 58.100 -0.197 0.000 1.020 50 Y CB 1.592 39.919 38.460 -0.222 0.000 1.301 50 Y HN 0.054 nan 8.280 nan 0.000 0.453 51 A N 5.418 127.623 122.820 -1.025 0.000 2.594 51 A HA 0.709 5.029 4.320 -0.000 0.000 0.295 51 A C -2.050 175.007 177.584 -0.878 0.000 1.071 51 A CA -0.971 50.616 52.037 -0.750 0.000 0.685 51 A CB 2.058 20.817 19.000 -0.403 0.000 1.285 51 A HN 0.672 nan 8.150 nan 0.000 0.405 52 K N 0.665 120.762 120.400 -0.506 0.000 2.422 52 K HA 0.761 5.081 4.320 -0.000 0.000 0.251 52 K C -0.624 175.852 176.600 -0.206 0.000 0.933 52 K CA -0.046 56.056 56.287 -0.308 0.000 0.798 52 K CB 1.825 34.247 32.500 -0.131 0.000 1.238 52 K HN 1.151 nan 8.250 nan 0.000 0.428 53 S N 2.859 118.459 115.700 -0.167 0.000 2.651 53 S HA 0.674 5.144 4.470 -0.000 0.000 0.279 53 S C -0.766 173.770 174.600 -0.106 0.000 1.148 53 S CA -0.905 57.206 58.200 -0.150 0.000 0.837 53 S CB 1.107 64.184 63.200 -0.205 0.000 1.138 53 S HN 0.510 nan 8.310 nan 0.000 0.478 54 I N 1.015 121.522 120.570 -0.105 0.000 2.582 54 I HA 0.501 4.671 4.170 -0.000 0.000 0.292 54 I C -1.603 174.448 176.117 -0.110 0.000 1.066 54 I CA -0.774 60.439 61.300 -0.145 0.000 1.053 54 I CB 2.064 39.935 38.000 -0.214 0.000 1.241 54 I HN 0.637 nan 8.210 nan 0.000 0.421 55 L N 7.802 128.958 121.223 -0.112 0.000 2.319 55 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 55 L C -0.958 175.852 176.870 -0.099 0.000 1.005 55 L CA -0.045 54.753 54.840 -0.071 0.000 0.828 55 L CB 1.078 43.118 42.059 -0.032 0.000 1.227 55 L HN 0.410 nan 8.230 nan 0.000 0.415 56 I N 4.598 125.113 120.570 -0.091 0.000 2.312 56 I HA 0.213 4.382 4.170 -0.000 0.000 0.291 56 I C 0.548 176.627 176.117 -0.064 0.000 1.031 56 I CA -0.404 60.846 61.300 -0.083 0.000 1.293 56 I CB 1.252 39.214 38.000 -0.065 0.000 1.403 56 I HN 0.693 nan 8.210 nan 0.000 0.484 57 T N 2.248 116.768 114.554 -0.057 0.000 2.916 57 T HA 0.333 4.683 4.350 -0.000 0.000 0.303 57 T C 0.215 174.868 174.700 -0.079 0.000 1.025 57 T CA -0.644 61.414 62.100 -0.070 0.000 1.142 57 T CB 0.918 69.760 68.868 -0.043 0.000 0.947 57 T HN 0.725 nan 8.240 nan 0.000 0.544 58 T N -1.331 113.148 114.554 -0.124 0.000 2.907 58 T HA 0.493 4.843 4.350 -0.000 0.000 0.290 58 T C 1.356 175.982 174.700 -0.122 0.000 1.066 58 T CA -0.269 61.766 62.100 -0.107 0.000 1.012 58 T CB 1.481 70.286 68.868 -0.104 0.000 1.184 58 T HN 0.768 nan 8.240 nan 0.000 0.522 59 S N -0.256 115.393 115.700 -0.085 0.000 2.500 59 S HA -0.024 4.446 4.470 -0.000 0.000 0.239 59 S C 0.561 175.103 174.600 -0.096 0.000 0.989 59 S CA 0.241 58.397 58.200 -0.073 0.000 0.951 59 S CB -0.625 62.548 63.200 -0.045 0.000 0.759 59 S HN 0.708 nan 8.310 nan 0.000 0.523 63 A N 1.955 124.831 122.820 0.094 0.000 2.095 63 A HA 0.592 4.912 4.320 -0.000 0.000 0.212 63 A C 0.581 178.176 177.584 0.019 0.000 1.162 63 A CA 1.688 53.759 52.037 0.058 0.000 0.753 63 A CB -0.494 18.606 19.000 0.168 0.000 0.840 63 A HN 1.569 nan 8.150 nan 0.000 0.468 64 D N -2.321 118.096 120.400 0.027 0.000 2.752 64 D HA 0.181 4.821 4.640 -0.000 0.000 0.313 64 D C -0.651 175.655 176.300 0.010 0.000 1.225 64 D CA -0.029 53.979 54.000 0.014 0.000 0.976 64 D CB -0.019 40.795 40.800 0.022 0.000 1.443 64 D HN 0.008 nan 8.370 nan 0.000 0.515 65 D N -0.909 119.494 120.400 0.006 0.000 2.319 65 D HA -0.065 4.575 4.640 -0.000 0.000 0.230 65 D C 0.304 176.609 176.300 0.009 0.000 1.094 65 D CA 0.075 54.078 54.000 0.004 0.000 0.856 65 D CB 0.153 40.954 40.800 0.002 0.000 0.915 65 D HN 0.281 nan 8.370 nan 0.000 0.517 66 Q N -0.119 119.689 119.800 0.014 0.000 2.219 66 Q HA 0.208 4.547 4.340 -0.000 0.000 0.209 66 Q C 1.159 177.171 176.000 0.020 0.000 0.854 66 Q CA 0.367 56.180 55.803 0.017 0.000 0.960 66 Q CB 1.320 30.070 28.738 0.020 0.000 1.116 66 Q HN 0.518 nan 8.270 nan 0.000 0.500 67 G N 1.637 110.448 108.800 0.019 0.000 2.157 67 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 67 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 67 G C -0.107 174.812 174.900 0.031 0.000 0.979 67 G CA 0.130 45.241 45.100 0.019 0.000 0.650 67 G HN 0.312 nan 8.290 nan 0.000 0.529 68 L N 2.039 123.288 121.223 0.043 0.000 2.410 68 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 68 L C 0.485 177.406 176.870 0.085 0.000 1.152 68 L CA -0.557 54.320 54.840 0.062 0.000 0.855 68 L CB 0.267 42.367 42.059 0.067 0.000 1.129 68 L HN 0.127 nan 8.230 nan 0.000 0.463 69 I N 5.931 126.558 120.570 0.095 0.000 2.365 69 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 69 I C 0.206 176.462 176.117 0.231 0.000 1.004 69 I CA -0.333 61.046 61.300 0.133 0.000 1.311 69 I CB 0.474 38.529 38.000 0.092 0.000 1.401 69 I HN 0.553 nan 8.210 nan 0.000 0.491 70 F N 5.698 125.751 119.950 0.171 0.000 2.608 70 F HA -0.063 4.464 4.527 -0.000 0.000 0.380 70 F C 1.571 177.462 175.800 0.152 0.000 1.083 70 F CA 0.024 58.130 58.000 0.178 0.000 1.266 70 F CB 0.598 39.769 39.000 0.285 0.000 1.076 70 F HN 0.554 nan 8.300 nan 0.000 0.574 71 D N 4.379 124.482 120.400 -0.495 0.000 2.182 71 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 71 D C 2.117 178.157 176.300 -0.432 0.000 0.986 71 D CA 1.450 55.152 54.000 -0.497 0.000 0.847 71 D CB -0.231 40.087 40.800 -0.803 0.000 0.942 71 D HN 0.667 nan 8.370 nan 0.000 0.467 72 A N 0.412 122.790 122.820 -0.736 0.000 2.024 72 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 72 A C 1.874 179.355 177.584 -0.171 0.000 1.164 72 A CA 0.859 52.643 52.037 -0.422 0.000 0.643 72 A CB -0.875 17.813 19.000 -0.520 0.000 0.806 72 A HN 0.127 nan 8.150 nan 0.000 0.451 73 F N -0.225 119.731 119.950 0.009 0.000 2.293 73 F HA -0.018 4.509 4.527 -0.000 0.000 0.300 73 F C 2.008 177.807 175.800 -0.002 0.000 1.086 73 F CA 0.903 58.931 58.000 0.048 0.000 1.375 73 F CB -0.335 38.703 39.000 0.063 0.000 1.045 73 F HN 0.144 nan 8.300 nan 0.000 0.516 74 I N -1.308 119.337 120.570 0.125 0.000 2.286 74 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 74 I C 2.369 178.371 176.117 -0.191 0.000 1.104 74 I CA 1.152 62.419 61.300 -0.056 0.000 1.397 74 I CB -0.504 37.472 38.000 -0.041 0.000 1.072 74 I HN 0.059 nan 8.210 nan 0.000 0.417 75 F N 1.957 121.854 119.950 -0.089 0.000 2.126 75 F HA -0.272 4.254 4.527 -0.000 0.000 0.299 75 F C 2.506 178.276 175.800 -0.051 0.000 1.096 75 F CA 1.499 59.477 58.000 -0.036 0.000 1.255 75 F CB -0.262 38.802 39.000 0.107 0.000 0.997 75 F HN 0.014 nan 8.300 nan 0.000 0.479 76 A N 0.549 123.403 122.820 0.057 0.000 1.892 76 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 76 A C 2.423 179.969 177.584 -0.064 0.000 1.188 76 A CA 2.217 54.259 52.037 0.008 0.000 0.631 76 A CB -1.668 17.383 19.000 0.084 0.000 0.822 76 A HN 0.536 nan 8.150 nan 0.000 0.447 77 A N -0.432 122.357 122.820 -0.051 0.000 1.902 77 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 77 A C 2.500 180.005 177.584 -0.131 0.000 1.181 77 A CA 2.101 54.119 52.037 -0.032 0.000 0.623 77 A CB -0.984 17.987 19.000 -0.049 0.000 0.818 77 A HN 1.117 nan 8.150 nan 0.000 0.443 78 A N 0.345 122.984 122.820 -0.302 0.000 1.930 78 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 78 A C 2.013 179.423 177.584 -0.289 0.000 1.175 78 A CA 1.973 53.829 52.037 -0.301 0.000 0.627 78 A CB -0.670 18.113 19.000 -0.362 0.000 0.815 78 A HN 0.584 nan 8.150 nan 0.000 0.443 79 N N -0.945 117.490 118.700 -0.442 0.000 2.104 79 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 79 N C 1.598 177.073 175.510 -0.058 0.000 1.024 79 N CA 2.134 54.987 53.050 -0.329 0.000 0.853 79 N CB -0.603 37.663 38.487 -0.368 0.000 1.008 79 N HN 0.692 nan 8.380 nan 0.000 0.424 80 Y N -0.151 120.048 120.300 -0.168 0.000 2.163 80 Y HA -0.111 4.439 4.550 -0.000 0.000 0.288 80 Y C 2.380 178.215 175.900 -0.109 0.000 1.136 80 Y CA 0.956 58.992 58.100 -0.108 0.000 1.147 80 Y CB -0.209 38.200 38.460 -0.084 0.000 0.987 80 Y HN -0.058 nan 8.280 nan 0.000 0.509 81 V N 0.586 120.394 119.914 -0.177 0.000 2.515 81 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 81 V C 2.417 178.393 176.094 -0.196 0.000 1.058 81 V CA 1.683 63.811 62.300 -0.287 0.000 1.064 81 V CB -0.827 30.841 31.823 -0.257 0.000 0.675 81 V HN 0.583 nan 8.190 nan 0.000 0.461 82 A N -1.206 121.539 122.820 -0.125 0.000 1.883 82 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 82 A C 2.098 179.642 177.584 -0.067 0.000 1.186 82 A CA 2.110 54.096 52.037 -0.086 0.000 0.624 82 A CB -0.536 18.425 19.000 -0.065 0.000 0.822 82 A HN 0.644 nan 8.150 nan 0.000 0.444 83 Q N -1.013 118.762 119.800 -0.043 0.000 2.167 83 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 83 Q C 2.339 178.311 176.000 -0.046 0.000 0.970 83 Q CA 1.062 56.855 55.803 -0.017 0.000 0.855 83 Q CB -0.305 28.456 28.738 0.039 0.000 0.911 83 Q HN 0.701 nan 8.270 nan 0.000 0.438 84 A N 0.794 123.549 122.820 -0.109 0.000 2.015 84 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 84 A C 2.172 179.677 177.584 -0.132 0.000 1.163 84 A CA 1.598 53.542 52.037 -0.154 0.000 0.646 84 A CB -0.481 18.337 19.000 -0.302 0.000 0.806 84 A HN 0.435 nan 8.150 nan 0.000 0.448 85 S N 0.188 115.806 115.700 -0.136 0.000 2.453 85 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 85 S C 1.749 176.320 174.600 -0.048 0.000 1.005 85 S CA 1.135 59.267 58.200 -0.115 0.000 0.949 85 S CB -0.663 62.457 63.200 -0.132 0.000 0.774 85 S HN 0.887 nan 8.310 nan 0.000 0.510 86 I N -1.549 118.999 120.570 -0.037 0.000 3.526 86 I HA 0.329 4.499 4.170 -0.000 0.000 0.294 86 I C 0.682 176.786 176.117 -0.021 0.000 1.229 86 I CA 0.185 61.477 61.300 -0.014 0.000 1.408 86 I CB -0.730 37.268 38.000 -0.004 0.000 1.127 86 I HN 0.295 nan 8.210 nan 0.000 0.439 87 N N 2.524 121.202 118.700 -0.035 0.000 2.705 87 N HA -0.159 4.580 4.740 -0.000 0.000 0.255 87 N C -0.817 174.665 175.510 -0.047 0.000 1.008 87 N CA 0.276 53.302 53.050 -0.041 0.000 0.742 87 N CB -0.233 38.230 38.487 -0.041 0.000 0.906 87 N HN 0.469 nan 8.380 nan 0.000 0.541 88 K N 0.764 121.133 120.400 -0.050 0.000 2.123 88 K HA 0.111 4.431 4.320 -0.000 0.000 0.259 88 K C 0.914 177.429 176.600 -0.143 0.000 0.960 88 K CA -0.597 55.646 56.287 -0.073 0.000 0.872 88 K CB 1.476 33.956 32.500 -0.035 0.000 1.079 88 K HN 0.244 nan 8.250 nan 0.000 0.440 89 E N 1.512 121.552 120.200 -0.268 0.000 2.110 89 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 89 E C -0.528 175.675 176.600 -0.662 0.000 0.988 89 E CA 1.276 57.348 56.400 -0.546 0.000 0.804 89 E CB 0.184 29.374 29.700 -0.850 0.000 0.745 89 E HN 0.356 nan 8.360 nan 0.000 0.458 90 F N 0.586 120.515 119.950 -0.036 0.000 2.430 90 F HA 0.280 4.807 4.527 -0.000 0.000 0.362 90 F C -0.422 175.308 175.800 -0.117 0.000 1.103 90 F CA -0.953 56.983 58.000 -0.106 0.000 1.045 90 F CB 1.660 40.592 39.000 -0.113 0.000 1.276 90 F HN -0.166 nan 8.300 nan 0.000 0.444 91 S N 1.351 117.060 115.700 0.014 0.000 2.588 91 S HA 0.927 5.397 4.470 -0.000 0.000 0.275 91 S C -1.290 173.282 174.600 -0.047 0.000 1.130 91 S CA -0.908 57.283 58.200 -0.015 0.000 0.855 91 S CB 2.402 65.595 63.200 -0.012 0.000 1.116 91 S HN 0.278 nan 8.310 nan 0.000 0.472 92 V N 1.374 121.266 119.914 -0.036 0.000 3.087 92 V HA 0.551 4.671 4.120 -0.000 0.000 0.306 92 V C -0.962 175.132 176.094 -0.001 0.000 1.187 92 V CA -1.017 61.263 62.300 -0.033 0.000 0.999 92 V CB 2.103 33.889 31.823 -0.061 0.000 1.049 92 V HN 1.057 nan 8.190 nan 0.000 0.431 93 I N 2.230 122.813 120.570 0.022 0.000 2.440 93 I HA 0.597 4.766 4.170 -0.000 0.000 0.294 93 I C 0.666 176.812 176.117 0.047 0.000 0.995 93 I CA -0.056 61.270 61.300 0.043 0.000 1.306 93 I CB 1.286 39.330 38.000 0.075 0.000 1.407 93 I HN 0.736 nan 8.210 nan 0.000 0.501 94 I N 1.533 122.130 120.570 0.044 0.000 4.327 94 I HA 0.717 4.886 4.170 -0.000 0.000 0.331 94 I C 0.547 176.689 176.117 0.041 0.000 1.348 94 I CA -0.123 61.198 61.300 0.036 0.000 1.152 94 I CB 0.588 38.601 38.000 0.021 0.000 1.151 94 I HN 0.766 nan 8.210 nan 0.000 0.410 95 G N 0.562 109.397 108.800 0.057 0.000 2.632 95 G HA2 0.608 4.568 3.960 -0.000 0.000 0.292 95 G HA3 0.608 4.568 3.960 -0.000 0.000 0.292 95 G C -1.418 173.535 174.900 0.089 0.000 1.465 95 G CA -0.004 45.129 45.100 0.056 0.000 0.824 95 G HN 0.359 nan 8.290 nan 0.000 0.509 96 S N -0.709 115.043 115.700 0.087 0.000 2.547 96 S HA 0.786 5.256 4.470 -0.000 0.000 0.270 96 S C -1.292 173.337 174.600 0.048 0.000 1.150 96 S CA -1.026 57.247 58.200 0.122 0.000 0.850 96 S CB 2.493 65.881 63.200 0.312 0.000 1.118 96 S HN 0.967 nan 8.310 nan 0.000 0.461 97 K N 0.949 121.357 120.400 0.014 0.000 2.579 97 K HA 0.702 5.022 4.320 -0.000 0.000 0.250 97 K C -1.661 174.824 176.600 -0.191 0.000 0.952 97 K CA -0.196 56.033 56.287 -0.096 0.000 0.857 97 K CB 0.869 33.328 32.500 -0.069 0.000 1.123 97 K HN 0.902 nan 8.250 nan 0.000 0.433 98 C N 3.748 122.833 119.300 -0.359 0.000 2.634 98 C HA 0.633 5.092 4.460 -0.000 0.000 0.313 98 C C -1.064 173.337 174.990 -0.981 0.000 1.198 98 C CA -0.936 57.708 59.018 -0.623 0.000 1.605 98 C CB 0.351 27.761 27.740 -0.549 0.000 2.196 98 C HN 0.768 nan 8.230 nan 0.000 0.486 99 F N 1.336 120.698 119.950 -0.980 0.000 2.467 99 F HA 0.572 5.099 4.527 -0.000 0.000 0.336 99 F C -0.357 174.740 175.800 -1.172 0.000 1.123 99 F CA -0.502 56.946 58.000 -0.920 0.000 0.964 99 F CB 0.845 39.276 39.000 -0.948 0.000 1.136 99 F HN 0.419 nan 8.300 nan 0.000 0.447 100 F N 3.637 123.397 119.950 -0.317 0.000 2.293 100 F HA 0.310 4.837 4.527 -0.000 0.000 0.370 100 F C 0.256 175.980 175.800 -0.125 0.000 1.090 100 F CA -0.824 57.121 58.000 -0.091 0.000 1.133 100 F CB 0.191 39.228 39.000 0.062 0.000 1.360 100 F HN 0.477 nan 8.300 nan 0.000 0.489 101 Y N 1.799 122.228 120.300 0.215 0.000 2.373 101 Y HA 0.303 4.853 4.550 -0.000 0.000 0.293 101 Y C 1.241 177.219 175.900 0.131 0.000 1.129 101 Y CA 0.319 58.500 58.100 0.134 0.000 1.226 101 Y CB -0.003 38.489 38.460 0.054 0.000 1.000 101 Y HN 0.497 nan 8.280 nan 0.000 0.549 102 A N -0.058 122.930 122.820 0.279 0.000 2.577 102 A HA 0.567 4.887 4.320 -0.000 0.000 0.297 102 A C -2.745 174.947 177.584 0.181 0.000 1.060 102 A CA -1.310 50.844 52.037 0.195 0.000 0.697 102 A CB 0.508 19.606 19.000 0.163 0.000 1.281 102 A HN -0.081 nan 8.150 nan 0.000 0.402 103 P HA 0.558 nan 4.420 nan 0.000 0.277 103 P C -0.604 176.758 177.300 0.104 0.000 1.240 103 P CA -0.321 62.845 63.100 0.111 0.000 0.798 103 P CB 0.699 32.444 31.700 0.076 0.000 0.979 104 L N 1.155 122.436 121.223 0.098 0.000 2.439 104 L HA 0.365 4.705 4.340 -0.000 0.000 0.261 104 L C 1.011 177.919 176.870 0.064 0.000 1.153 104 L CA -0.299 54.589 54.840 0.080 0.000 0.808 104 L CB 0.305 42.407 42.059 0.071 0.000 1.126 104 L HN 0.398 nan 8.230 nan 0.000 0.460 105 K N 2.405 122.836 120.400 0.052 0.000 2.270 105 K HA 0.370 4.689 4.320 -0.000 0.000 0.255 105 K C -0.713 175.904 176.600 0.028 0.000 0.936 105 K CA -0.822 55.490 56.287 0.041 0.000 0.809 105 K CB 1.661 34.186 32.500 0.041 0.000 1.131 105 K HN 0.509 nan 8.250 nan 0.000 0.427 106 L N 3.641 124.875 121.223 0.018 0.000 2.615 106 L HA -0.084 4.256 4.340 -0.000 0.000 0.284 106 L C 0.927 177.802 176.870 0.009 0.000 1.237 106 L CA 2.034 56.876 54.840 0.003 0.000 0.905 106 L CB -0.000 42.057 42.059 -0.003 0.000 1.149 106 L HN 1.174 nan 8.230 nan 0.000 0.499 107 G N 2.716 111.519 108.800 0.005 0.000 2.232 107 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 107 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 107 G C 0.067 174.982 174.900 0.025 0.000 0.996 107 G CA -0.025 45.084 45.100 0.016 0.000 0.626 107 G HN 0.626 nan 8.290 nan 0.000 0.509 108 D N 0.474 120.889 120.400 0.024 0.000 2.372 108 D HA 0.448 5.088 4.640 -0.000 0.000 0.243 108 D C 0.541 176.845 176.300 0.007 0.000 1.121 108 D CA 0.542 54.561 54.000 0.031 0.000 0.898 108 D CB 2.056 42.879 40.800 0.038 0.000 1.202 108 D HN 0.802 nan 8.370 nan 0.000 0.428 109 V N 2.703 122.619 119.914 0.002 0.000 2.417 109 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 109 V C -0.969 175.084 176.094 -0.068 0.000 1.024 109 V CA -0.880 61.369 62.300 -0.084 0.000 0.861 109 V CB 1.405 33.091 31.823 -0.227 0.000 0.985 109 V HN 0.332 nan 8.190 nan 0.000 0.436 110 L N 5.794 126.974 121.223 -0.071 0.000 2.292 110 L HA 0.614 4.954 4.340 -0.000 0.000 0.284 110 L C 0.024 176.862 176.870 -0.053 0.000 1.065 110 L CA 0.424 55.250 54.840 -0.024 0.000 0.806 110 L CB 1.191 43.241 42.059 -0.015 0.000 1.175 110 L HN 0.831 nan 8.230 nan 0.000 0.431 111 E N 5.519 125.730 120.200 0.019 0.000 2.129 111 E HA 0.474 4.824 4.350 -0.000 0.000 0.268 111 E C -1.300 175.338 176.600 0.064 0.000 0.900 111 E CA -0.463 55.948 56.400 0.018 0.000 0.755 111 E CB 1.570 31.306 29.700 0.060 0.000 1.117 111 E HN 0.468 nan 8.360 nan 0.000 0.410 112 L N 2.452 123.679 121.223 0.007 0.000 2.325 112 L HA 0.451 4.791 4.340 -0.000 0.000 0.278 112 L C -0.090 176.766 176.870 -0.024 0.000 1.023 112 L CA -0.389 54.460 54.840 0.015 0.000 0.811 112 L CB 1.584 43.614 42.059 -0.048 0.000 1.249 112 L HN 0.482 nan 8.230 nan 0.000 0.431 113 E N 1.107 121.319 120.200 0.019 0.000 2.248 113 E HA 0.794 5.144 4.350 -0.000 0.000 0.267 113 E C -1.456 175.116 176.600 -0.046 0.000 0.877 113 E CA -0.790 55.578 56.400 -0.054 0.000 0.759 113 E CB 2.129 31.893 29.700 0.106 0.000 1.182 113 E HN 0.645 nan 8.360 nan 0.000 0.418 114 A N 4.104 126.768 122.820 -0.260 0.000 2.356 114 A HA 0.529 4.849 4.320 -0.000 0.000 0.310 114 A C -1.396 176.046 177.584 -0.237 0.000 1.075 114 A CA -0.581 51.364 52.037 -0.154 0.000 0.746 114 A CB 0.890 19.779 19.000 -0.185 0.000 1.221 114 A HN 0.670 nan 8.150 nan 0.000 0.443 115 H N 1.530 120.609 119.070 0.015 0.000 2.658 115 H HA 0.531 5.087 4.556 -0.000 0.000 0.337 115 H C -0.112 175.253 175.328 0.062 0.000 1.009 115 H CA -0.255 55.844 56.048 0.085 0.000 1.231 115 H CB 1.999 31.835 29.762 0.123 0.000 1.508 115 H HN 0.851 nan 8.280 nan 0.000 0.517 116 A N 5.068 127.976 122.820 0.148 0.000 2.328 116 A HA 0.350 4.670 4.320 -0.000 0.000 0.284 116 A C 0.457 178.126 177.584 0.141 0.000 1.160 116 A CA -0.674 51.429 52.037 0.111 0.000 0.818 116 A CB 0.278 19.323 19.000 0.075 0.000 1.087 116 A HN 0.636 nan 8.150 nan 0.000 0.504 117 L N 2.770 124.060 121.223 0.111 0.000 2.453 117 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 117 L C 0.534 177.484 176.870 0.133 0.000 1.182 117 L CA -0.152 54.758 54.840 0.117 0.000 0.858 117 L CB 0.077 42.174 42.059 0.063 0.000 1.120 117 L HN 0.812 nan 8.230 nan 0.000 0.474 118 F N 3.999 123.973 119.950 0.040 0.000 2.539 118 F HA 0.077 4.604 4.527 -0.000 0.000 0.393 118 F C -0.078 175.737 175.800 0.024 0.000 1.032 118 F CA 0.090 58.109 58.000 0.032 0.000 1.120 118 F CB 0.128 39.145 39.000 0.028 0.000 1.014 118 F HN 0.610 nan 8.300 nan 0.000 0.546 119 D N 4.493 124.933 120.400 0.067 0.000 2.812 119 D HA 0.174 4.814 4.640 -0.000 0.000 0.210 119 D C -0.632 175.696 176.300 0.048 0.000 1.260 119 D CA -0.451 53.469 54.000 -0.134 0.000 0.817 119 D CB 1.322 42.035 40.800 -0.145 0.000 1.694 119 D HN 0.615 nan 8.370 nan 0.000 0.530 120 E N 1.318 121.545 120.200 0.046 0.000 2.641 120 E HA 0.113 4.463 4.350 -0.000 0.000 0.224 120 E C 0.504 177.122 176.600 0.030 0.000 0.951 120 E CA 0.064 56.507 56.400 0.072 0.000 1.102 120 E CB 1.084 30.859 29.700 0.125 0.000 1.091 120 E HN 0.413 nan 8.360 nan 0.000 0.507 121 T N 0.123 114.673 114.554 -0.007 0.000 3.037 121 T HA 0.043 4.392 4.350 -0.000 0.000 0.251 121 T C 0.838 175.528 174.700 -0.016 0.000 1.079 121 T CA 0.239 62.330 62.100 -0.014 0.000 1.067 121 T CB 0.516 69.361 68.868 -0.037 0.000 0.948 121 T HN -0.073 nan 8.240 nan 0.000 0.496 122 S N 0.140 115.826 115.700 -0.022 0.000 2.500 122 S HA 0.447 4.917 4.470 -0.000 0.000 0.301 122 S C 0.468 175.065 174.600 -0.005 0.000 1.092 122 S CA -0.770 57.419 58.200 -0.018 0.000 1.030 122 S CB 1.595 64.776 63.200 -0.032 0.000 1.031 122 S HN -0.030 nan 8.310 nan 0.000 0.483 123 K N 2.069 122.469 120.400 0.000 0.000 2.288 123 K HA 0.095 4.415 4.320 -0.000 0.000 0.201 123 K C 0.631 177.233 176.600 0.003 0.000 1.048 123 K CA 0.746 57.036 56.287 0.006 0.000 0.956 123 K CB 0.099 32.604 32.500 0.008 0.000 0.746 123 K HN 0.407 nan 8.250 nan 0.000 0.461 124 K N 1.505 121.903 120.400 -0.002 0.000 2.211 124 K HA 0.200 4.520 4.320 -0.000 0.000 0.275 124 K C -0.928 175.670 176.600 -0.004 0.000 1.024 124 K CA -0.347 55.940 56.287 -0.002 0.000 0.887 124 K CB 0.638 33.135 32.500 -0.004 0.000 1.084 124 K HN -0.061 nan 8.250 nan 0.000 0.463 125 R N 3.012 123.513 120.500 0.003 0.000 2.673 125 R HA 0.273 4.613 4.340 -0.000 0.000 0.281 125 R C -1.365 174.943 176.300 0.014 0.000 0.991 125 R CA -1.037 55.066 56.100 0.006 0.000 0.896 125 R CB 1.555 31.862 30.300 0.012 0.000 1.201 125 R HN 0.574 nan 8.270 nan 0.000 0.457 126 D N 1.571 121.982 120.400 0.017 0.000 2.198 126 D HA 0.341 4.980 4.640 -0.000 0.000 0.245 126 D C -0.682 175.642 176.300 0.040 0.000 1.079 126 D CA -0.283 53.732 54.000 0.026 0.000 0.854 126 D CB 2.119 42.933 40.800 0.024 0.000 1.148 126 D HN 0.061 nan 8.370 nan 0.000 0.456 127 V N 3.105 123.044 119.914 0.041 0.000 2.444 127 V HA 0.265 4.385 4.120 -0.000 0.000 0.294 127 V C 0.013 176.144 176.094 0.061 0.000 1.022 127 V CA -0.923 61.407 62.300 0.050 0.000 0.850 127 V CB 1.781 33.618 31.823 0.024 0.000 0.992 127 V HN 0.245 nan 8.190 nan 0.000 0.426 128 K N 3.503 123.957 120.400 0.090 0.000 2.276 128 K HA 0.587 4.907 4.320 -0.000 0.000 0.285 128 K C -0.676 175.993 176.600 0.115 0.000 1.062 128 K CA -0.071 56.272 56.287 0.093 0.000 0.918 128 K CB 1.319 33.872 32.500 0.089 0.000 1.055 128 K HN 0.486 nan 8.250 nan 0.000 0.477 129 V N 3.485 123.464 119.914 0.107 0.000 2.581 129 V HA 0.577 4.696 4.120 -0.000 0.000 0.303 129 V C -0.720 175.488 176.094 0.190 0.000 1.041 129 V CA -1.003 61.383 62.300 0.143 0.000 0.907 129 V CB 1.956 33.876 31.823 0.163 0.000 0.994 129 V HN 0.437 nan 8.190 nan 0.000 0.442 130 V N 3.055 123.102 119.914 0.222 0.000 2.760 130 V HA 0.971 5.091 4.120 -0.000 0.000 0.309 130 V C -0.015 176.269 176.094 0.315 0.000 1.077 130 V CA 0.178 62.635 62.300 0.260 0.000 0.910 130 V CB 2.048 34.015 31.823 0.240 0.000 1.008 130 V HN 1.043 nan 8.190 nan 0.000 0.424 131 G N 4.213 113.211 108.800 0.329 0.000 2.495 131 G HA2 0.694 4.654 3.960 -0.000 0.000 0.318 131 G HA3 0.694 4.654 3.960 -0.000 0.000 0.318 131 G C -1.287 173.713 174.900 0.167 0.000 1.257 131 G CA -0.438 44.822 45.100 0.266 0.000 0.962 131 G HN 0.855 nan 8.290 nan 0.000 0.483 132 H N 0.209 119.345 119.070 0.110 0.000 2.690 132 H HA 0.509 5.065 4.556 -0.000 0.000 0.368 132 H C -1.111 174.267 175.328 0.082 0.000 1.150 132 H CA -0.588 55.520 56.048 0.100 0.000 1.174 132 H CB 2.968 32.781 29.762 0.086 0.000 1.684 132 H HN 0.260 nan 8.280 nan 0.000 0.538 133 V N 4.000 124.019 119.914 0.175 0.000 2.350 133 V HA 0.116 4.236 4.120 -0.000 0.000 0.285 133 V C 0.279 176.461 176.094 0.146 0.000 1.014 133 V CA -0.461 61.920 62.300 0.136 0.000 0.831 133 V CB 0.885 32.768 31.823 0.099 0.000 1.000 133 V HN 0.866 nan 8.190 nan 0.000 0.433 134 K N 3.123 123.614 120.400 0.153 0.000 1.751 134 K HA -0.248 4.072 4.320 -0.000 0.000 0.134 134 K C 0.537 177.233 176.600 0.160 0.000 1.167 134 K CA 1.688 58.058 56.287 0.139 0.000 0.330 134 K CB -0.600 31.963 32.500 0.106 0.000 0.663 134 K HN 0.635 nan 8.250 nan 0.000 0.817 135 E N 1.009 121.292 120.200 0.139 0.000 2.444 135 E HA 0.238 4.588 4.350 -0.000 0.000 0.191 135 E C 0.049 176.778 176.600 0.215 0.000 1.041 135 E CA 0.388 56.889 56.400 0.167 0.000 0.883 135 E CB 0.086 29.845 29.700 0.098 0.000 1.024 135 E HN 0.300 nan 8.360 nan 0.000 0.470 136 I N 1.674 122.346 120.570 0.170 0.000 2.339 136 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 136 I C 0.559 176.640 176.117 -0.060 0.000 0.994 136 I CA -0.740 60.601 61.300 0.067 0.000 1.191 136 I CB 1.425 39.457 38.000 0.053 0.000 1.343 136 I HN -0.198 nan 8.210 nan 0.000 0.458 140 E N 3.116 122.863 120.200 -0.754 0.000 2.308 140 E HA 0.713 5.063 4.350 -0.000 0.000 0.275 140 E C -1.265 174.910 176.600 -0.707 0.000 0.890 140 E CA -1.002 55.145 56.400 -0.421 0.000 0.754 140 E CB 2.413 32.077 29.700 -0.060 0.000 1.207 140 E HN 1.036 nan 8.360 nan 0.000 0.426 141 G N 1.163 109.758 108.800 -0.341 0.000 2.673 141 G HA2 0.468 4.428 3.960 -0.000 0.000 0.292 141 G HA3 0.468 4.428 3.960 -0.000 0.000 0.292 141 G C -1.267 173.626 174.900 -0.011 0.000 1.450 141 G CA -0.433 44.540 45.100 -0.212 0.000 0.837 141 G HN 0.298 nan 8.290 nan 0.000 0.505 142 T N 1.001 115.565 114.554 0.015 0.000 2.807 142 T HA 0.647 4.997 4.350 -0.000 0.000 0.279 142 T C -0.263 174.469 174.700 0.053 0.000 0.993 142 T CA -0.149 61.975 62.100 0.041 0.000 0.970 142 T CB 1.139 70.032 68.868 0.042 0.000 0.950 142 T HN 0.398 nan 8.240 nan 0.000 0.441 143 I N 2.749 123.349 120.570 0.051 0.000 2.498 143 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 143 I C -0.116 176.026 176.117 0.042 0.000 1.032 143 I CA -0.898 60.435 61.300 0.056 0.000 1.073 143 I CB 2.209 40.226 38.000 0.028 0.000 1.251 143 I HN 0.410 nan 8.210 nan 0.000 0.426 144 Q N 5.266 125.094 119.800 0.047 0.000 2.331 144 Q HA 0.487 4.827 4.340 -0.000 0.000 0.257 144 Q C -1.019 174.998 176.000 0.028 0.000 0.957 144 Q CA -0.603 55.219 55.803 0.032 0.000 0.923 144 Q CB 2.523 31.278 28.738 0.029 0.000 1.212 144 Q HN 0.384 nan 8.270 nan 0.000 0.443 145 V N 3.234 123.159 119.914 0.019 0.000 2.472 145 V HA 0.425 4.545 4.120 -0.000 0.000 0.290 145 V C -0.068 176.031 176.094 0.008 0.000 1.037 145 V CA -0.750 61.558 62.300 0.013 0.000 0.908 145 V CB 1.687 33.514 31.823 0.007 0.000 0.985 145 V HN 0.602 nan 8.190 nan 0.000 0.454 146 V N 2.763 122.679 119.914 0.005 0.000 2.604 146 V HA 0.943 5.063 4.120 -0.000 0.000 0.305 146 V C -0.105 175.989 176.094 0.000 0.000 1.043 146 V CA -0.181 62.120 62.300 0.002 0.000 0.888 146 V CB 1.857 33.680 31.823 -0.001 0.000 0.995 146 V HN 0.958 nan 8.190 nan 0.000 0.429 147 S N 3.693 119.398 115.700 0.008 0.000 2.739 147 S HA 0.980 5.450 4.470 -0.000 0.000 0.306 147 S C -0.039 174.579 174.600 0.031 0.000 1.115 147 S CA -0.068 58.145 58.200 0.022 0.000 0.985 147 S CB 1.942 65.157 63.200 0.026 0.000 1.133 147 S HN 1.807 nan 8.310 nan 0.000 0.541 148 T N -2.202 112.393 114.554 0.068 0.000 2.843 148 T HA 0.495 4.845 4.350 -0.000 0.000 0.302 148 T C -0.889 173.888 174.700 0.129 0.000 1.232 148 T CA -0.734 61.402 62.100 0.059 0.000 1.009 148 T CB 1.125 69.995 68.868 0.003 0.000 1.254 148 T HN 0.367 nan 8.240 nan 0.000 0.504 149 D N 0.407 120.861 120.400 0.089 0.000 2.347 149 D HA 0.172 4.812 4.640 -0.000 0.000 0.215 149 D C 0.355 176.740 176.300 0.141 0.000 0.976 149 D CA 0.719 54.797 54.000 0.130 0.000 0.884 149 D CB 0.317 41.161 40.800 0.074 0.000 0.915 149 D HN 0.701 nan 8.370 nan 0.000 0.526 150 E N -0.983 119.195 120.200 -0.037 0.000 2.416 150 E HA 0.195 4.545 4.350 -0.000 0.000 0.273 150 E C -0.661 175.505 176.600 -0.723 0.000 0.935 150 E CA -0.901 55.277 56.400 -0.370 0.000 0.784 150 E CB 1.432 31.011 29.700 -0.203 0.000 1.301 150 E HN 0.037 nan 8.360 nan 0.000 0.454 151 H N 1.497 119.749 119.070 -1.364 0.000 2.964 151 H HA -0.007 4.549 4.556 -0.000 0.000 0.328 151 H C 0.962 176.042 175.328 -0.414 0.000 1.030 151 H CA 0.265 55.730 56.048 -0.972 0.000 1.445 151 H CB 0.809 30.126 29.762 -0.742 0.000 1.449 151 H HN 0.554 nan 8.280 nan 0.000 0.581 152 I N 4.941 125.200 120.570 -0.518 0.000 2.908 152 I HA -0.236 3.934 4.170 -0.000 0.000 0.271 152 I C 1.103 177.210 176.117 -0.017 0.000 1.275 152 I CA 1.296 62.425 61.300 -0.286 0.000 1.446 152 I CB -0.631 37.139 38.000 -0.382 0.000 1.092 152 I HN 0.525 nan 8.210 nan 0.000 0.482 153 F N 0.760 120.800 119.950 0.151 0.000 2.776 153 F HA 0.118 4.645 4.527 -0.000 0.000 0.300 153 F C 1.203 177.025 175.800 0.036 0.000 1.116 153 F CA -0.450 57.619 58.000 0.115 0.000 1.375 153 F CB 0.033 39.131 39.000 0.162 0.000 1.109 153 F HN 0.035 nan 8.300 nan 0.000 0.585 154 K N 0.000 120.501 120.400 0.169 0.000 2.780 154 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 154 K CA 0.000 56.325 56.287 0.064 0.000 0.838 154 K CB 0.000 32.516 32.500 0.027 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543