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 1yvq_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGKALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.116 176.094 0.036 0.000 1.182 1 V CA 0.000 62.311 62.300 0.019 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.019 0.000 1.184 2 H N 5.259 124.310 119.070 -0.032 0.000 2.517 2 H HA 0.807 5.364 4.556 0.002 0.000 0.317 2 H C -1.039 174.263 175.328 -0.044 0.000 1.080 2 H CA -0.204 55.823 56.048 -0.034 0.000 1.301 2 H CB 1.196 30.943 29.762 -0.025 0.000 1.425 2 H HN 0.601 nan 8.280 nan 0.000 0.471 3 L N 4.399 125.247 121.223 -0.625 0.000 2.362 3 L HA 0.339 4.680 4.340 0.002 0.000 0.271 3 L C 0.437 176.963 176.870 -0.572 0.000 1.002 3 L CA -1.122 53.450 54.840 -0.446 0.000 0.818 3 L CB 2.128 44.018 42.059 -0.281 0.000 1.298 3 L HN 0.779 nan 8.230 nan 0.000 0.420 4 T N -1.224 113.145 114.554 -0.307 0.000 2.802 4 T HA 0.139 4.491 4.350 0.002 0.000 0.305 4 T C -1.924 172.686 174.700 -0.150 0.000 1.053 4 T CA -1.136 60.859 62.100 -0.176 0.000 1.058 4 T CB 0.884 69.711 68.868 -0.068 0.000 0.988 4 T HN 0.356 nan 8.240 nan 0.000 0.539 5 P HA -0.061 nan 4.420 nan 0.000 0.216 5 P C 1.471 178.731 177.300 -0.067 0.000 1.150 5 P CA 1.009 64.067 63.100 -0.071 0.000 0.837 5 P CB 0.070 31.748 31.700 -0.037 0.000 0.786 6 E N 0.198 120.364 120.200 -0.057 0.000 2.051 6 E HA -0.219 4.132 4.350 0.002 0.000 0.192 6 E C 1.810 178.371 176.600 -0.065 0.000 0.991 6 E CA 1.120 57.491 56.400 -0.048 0.000 0.799 6 E CB -0.215 29.463 29.700 -0.037 0.000 0.748 6 E HN 0.268 nan 8.360 nan 0.000 0.449 7 E N 0.434 120.582 120.200 -0.087 0.000 2.077 7 E HA -0.211 4.140 4.350 0.002 0.000 0.193 7 E C 2.125 178.646 176.600 -0.131 0.000 0.989 7 E CA 1.017 57.351 56.400 -0.109 0.000 0.800 7 E CB -0.055 29.566 29.700 -0.132 0.000 0.746 7 E HN 0.121 nan 8.360 nan 0.000 0.452 8 K N 0.658 120.975 120.400 -0.138 0.000 2.097 8 K HA -0.135 4.186 4.320 0.002 0.000 0.206 8 K C 2.361 178.902 176.600 -0.098 0.000 1.049 8 K CA 1.274 57.476 56.287 -0.141 0.000 0.933 8 K CB -0.076 32.342 32.500 -0.137 0.000 0.717 8 K HN -0.064 nan 8.250 nan 0.000 0.442 9 S N -0.103 115.554 115.700 -0.071 0.000 2.356 9 S HA -0.129 4.342 4.470 0.002 0.000 0.223 9 S C 1.966 176.549 174.600 -0.028 0.000 1.032 9 S CA 1.313 59.487 58.200 -0.042 0.000 1.005 9 S CB -0.325 62.855 63.200 -0.034 0.000 0.867 9 S HN 0.471 nan 8.310 nan 0.000 0.449 10 A N 0.737 123.537 122.820 -0.033 0.000 1.898 10 A HA 0.015 4.336 4.320 0.002 0.000 0.216 10 A C 2.344 179.946 177.584 0.030 0.000 1.181 10 A CA 1.710 53.743 52.037 -0.007 0.000 0.620 10 A CB -1.035 17.956 19.000 -0.016 0.000 0.819 10 A HN 0.446 nan 8.150 nan 0.000 0.442 11 V N -0.228 119.665 119.914 -0.036 0.000 2.295 11 V HA -0.240 3.881 4.120 0.002 0.000 0.246 11 V C 2.761 178.896 176.094 0.067 0.000 1.049 11 V CA 2.542 64.793 62.300 -0.082 0.000 1.024 11 V CB -1.257 30.333 31.823 -0.389 0.000 0.648 11 V HN 0.606 nan 8.190 nan 0.000 0.447 12 T N 0.257 114.817 114.554 0.009 0.000 2.788 12 T HA -0.144 4.207 4.350 0.002 0.000 0.268 12 T C 2.024 176.791 174.700 0.111 0.000 1.044 12 T CA 1.534 63.674 62.100 0.067 0.000 1.139 12 T CB -0.401 68.473 68.868 0.009 0.000 0.867 12 T HN 0.572 nan 8.240 nan 0.000 0.454 13 A N 1.031 123.888 122.820 0.062 0.000 1.898 13 A HA 0.026 4.347 4.320 0.002 0.000 0.216 13 A C 2.249 179.836 177.584 0.004 0.000 1.181 13 A CA 1.196 53.252 52.037 0.031 0.000 0.620 13 A CB -0.822 18.182 19.000 0.007 0.000 0.819 13 A HN 0.412 nan 8.150 nan 0.000 0.442 14 L N -1.313 119.926 121.223 0.028 0.000 2.017 14 L HA -0.142 4.199 4.340 0.002 0.000 0.208 14 L C 2.391 179.208 176.870 -0.089 0.000 1.073 14 L CA 1.826 56.588 54.840 -0.130 0.000 0.745 14 L CB -0.429 41.653 42.059 0.039 0.000 0.894 14 L HN 0.688 nan 8.230 nan 0.000 0.432 15 W N 0.311 121.614 121.300 0.006 0.000 2.342 15 W HA -0.180 4.481 4.660 0.002 0.000 0.297 15 W C 1.978 178.503 176.519 0.009 0.000 1.213 15 W CA 1.412 58.788 57.345 0.051 0.000 1.251 15 W CB -0.396 29.138 29.460 0.124 0.000 1.136 15 W HN 0.397 nan 8.180 nan 0.000 0.526 16 G N 0.471 109.350 108.800 0.132 0.000 2.479 16 G HA2 -0.275 3.686 3.960 0.002 0.000 0.220 16 G HA3 -0.275 3.686 3.960 0.002 0.000 0.220 16 G C 1.470 176.354 174.900 -0.026 0.000 1.115 16 G CA 0.667 45.796 45.100 0.048 0.000 0.757 16 G HN 0.254 nan 8.290 nan 0.000 0.560 17 K N -0.210 120.146 120.400 -0.074 0.000 2.404 17 K HA 0.215 4.537 4.320 0.002 0.000 0.194 17 K C 0.184 176.870 176.600 0.143 0.000 1.023 17 K CA -0.356 55.935 56.287 0.008 0.000 1.094 17 K CB 0.835 33.319 32.500 -0.025 0.000 0.841 17 K HN 0.111 nan 8.250 nan 0.000 0.523 18 V N 3.137 123.034 119.914 -0.029 0.000 2.521 18 V HA -0.046 4.075 4.120 0.002 0.000 0.286 18 V C 0.354 176.357 176.094 -0.150 0.000 1.034 18 V CA -0.466 61.770 62.300 -0.106 0.000 1.045 18 V CB 0.575 32.025 31.823 -0.623 0.000 0.974 18 V HN 0.281 nan 8.190 nan 0.000 0.480 19 N N 4.595 123.232 118.700 -0.105 0.000 2.399 19 N HA 0.015 4.756 4.740 0.002 0.000 0.259 19 N C 0.909 176.340 175.510 -0.131 0.000 1.160 19 N CA 0.058 53.056 53.050 -0.086 0.000 0.946 19 N CB 1.593 40.053 38.487 -0.044 0.000 1.156 19 N HN 0.563 nan 8.380 nan 0.000 0.489 20 V N 0.558 120.404 119.914 -0.113 0.000 3.078 20 V HA -0.016 4.105 4.120 0.002 0.000 0.265 20 V C 0.780 176.843 176.094 -0.052 0.000 1.122 20 V CA 1.345 63.587 62.300 -0.096 0.000 1.141 20 V CB -0.166 31.629 31.823 -0.047 0.000 0.735 20 V HN 0.396 nan 8.190 nan 0.000 0.498 21 D N -0.094 120.280 120.400 -0.042 0.000 2.350 21 D HA 0.079 4.720 4.640 0.002 0.000 0.213 21 D C 1.880 178.165 176.300 -0.025 0.000 1.031 21 D CA 0.592 54.578 54.000 -0.023 0.000 0.861 21 D CB 0.497 41.287 40.800 -0.017 0.000 0.926 21 D HN 0.596 nan 8.370 nan 0.000 0.520 22 E N -0.376 119.799 120.200 -0.041 0.000 2.475 22 E HA 0.065 4.416 4.350 0.002 0.000 0.205 22 E C 2.218 178.785 176.600 -0.054 0.000 0.822 22 E CA 0.089 56.471 56.400 -0.029 0.000 1.240 22 E CB 0.312 30.009 29.700 -0.006 0.000 1.222 22 E HN -0.024 nan 8.360 nan 0.000 0.581 23 V N 1.742 121.574 119.914 -0.136 0.000 2.332 23 V HA -0.216 3.905 4.120 0.002 0.000 0.248 23 V C 2.370 178.374 176.094 -0.151 0.000 1.055 23 V CA 2.374 64.524 62.300 -0.249 0.000 1.038 23 V CB -0.990 30.576 31.823 -0.428 0.000 0.651 23 V HN 0.348 nan 8.190 nan 0.000 0.450 24 G N -0.192 108.558 108.800 -0.082 0.000 2.418 24 G HA2 -0.159 3.802 3.960 0.002 0.000 0.217 24 G HA3 -0.159 3.802 3.960 0.002 0.000 0.217 24 G C 1.614 176.523 174.900 0.016 0.000 1.158 24 G CA 0.910 46.008 45.100 -0.003 0.000 0.771 24 G HN 0.594 nan 8.290 nan 0.000 0.545 25 G N 0.535 109.340 108.800 0.009 0.000 2.408 25 G HA2 -0.130 3.831 3.960 0.002 0.000 0.217 25 G HA3 -0.130 3.831 3.960 0.002 0.000 0.217 25 G C 1.814 176.720 174.900 0.010 0.000 1.150 25 G CA 1.028 46.142 45.100 0.024 0.000 0.776 25 G HN 0.472 nan 8.290 nan 0.000 0.542 26 K N 0.460 120.858 120.400 -0.004 0.000 2.097 26 K HA 0.110 4.431 4.320 0.002 0.000 0.205 26 K C 2.915 179.508 176.600 -0.012 0.000 1.050 26 K CA 0.886 57.176 56.287 0.004 0.000 0.938 26 K CB -0.131 32.397 32.500 0.046 0.000 0.718 26 K HN 0.267 nan 8.250 nan 0.000 0.442 27 A N 1.285 124.088 122.820 -0.027 0.000 1.897 27 A HA -0.124 4.197 4.320 0.002 0.000 0.215 27 A C 2.079 179.671 177.584 0.013 0.000 1.181 27 A CA 0.995 53.020 52.037 -0.020 0.000 0.620 27 A CB -0.450 18.527 19.000 -0.038 0.000 0.821 27 A HN 0.213 nan 8.150 nan 0.000 0.443 28 L N 0.132 121.371 121.223 0.026 0.000 2.056 28 L HA 0.024 4.365 4.340 0.002 0.000 0.207 28 L C 2.394 179.237 176.870 -0.046 0.000 1.078 28 L CA 2.274 57.121 54.840 0.012 0.000 0.749 28 L CB -1.030 41.050 42.059 0.034 0.000 0.901 28 L HN 0.298 nan 8.230 nan 0.000 0.433 29 G N -0.880 107.900 108.800 -0.034 0.000 2.418 29 G HA2 -0.269 3.692 3.960 0.002 0.000 0.217 29 G HA3 -0.269 3.692 3.960 0.002 0.000 0.217 29 G C 1.784 176.649 174.900 -0.057 0.000 1.158 29 G CA 0.766 45.838 45.100 -0.046 0.000 0.771 29 G HN 0.375 nan 8.290 nan 0.000 0.545 30 R N -0.671 119.801 120.500 -0.048 0.000 2.115 30 R HA 0.061 4.402 4.340 0.002 0.000 0.230 30 R C 2.475 178.733 176.300 -0.070 0.000 1.111 30 R CA 0.852 56.909 56.100 -0.071 0.000 0.976 30 R CB -0.372 29.887 30.300 -0.068 0.000 0.870 30 R HN 0.389 nan 8.270 nan 0.000 0.445 31 L N 1.027 122.244 121.223 -0.010 0.000 2.017 31 L HA -0.161 4.180 4.340 0.002 0.000 0.208 31 L C 1.883 178.734 176.870 -0.032 0.000 1.073 31 L CA 1.695 56.573 54.840 0.062 0.000 0.745 31 L CB -0.274 41.836 42.059 0.086 0.000 0.894 31 L HN 0.114 nan 8.230 nan 0.000 0.432 32 L N -1.575 119.601 121.223 -0.080 0.000 2.131 32 L HA -0.192 4.149 4.340 0.002 0.000 0.210 32 L C 2.334 179.131 176.870 -0.120 0.000 1.092 32 L CA 0.872 55.651 54.840 -0.102 0.000 0.759 32 L CB -0.642 41.350 42.059 -0.111 0.000 0.903 32 L HN 0.161 nan 8.230 nan 0.000 0.435 33 V N -1.225 118.612 119.914 -0.128 0.000 2.407 33 V HA -0.145 3.976 4.120 0.002 0.000 0.245 33 V C 2.252 178.212 176.094 -0.223 0.000 1.041 33 V CA 1.104 63.320 62.300 -0.140 0.000 1.040 33 V CB 0.202 31.954 31.823 -0.118 0.000 0.671 33 V HN 0.167 nan 8.190 nan 0.000 0.455 34 V N -1.416 118.293 119.914 -0.341 0.000 2.591 34 V HA -0.065 4.056 4.120 0.002 0.000 0.249 34 V C 0.607 176.178 176.094 -0.872 0.000 1.053 34 V CA 1.161 63.087 62.300 -0.623 0.000 1.068 34 V CB -0.505 30.826 31.823 -0.819 0.000 0.689 34 V HN 0.620 nan 8.190 nan 0.000 0.462 35 Y N -0.056 120.011 120.300 -0.388 0.000 2.748 35 Y HA 0.397 4.948 4.550 0.002 0.000 0.359 35 Y C -1.676 173.674 175.900 -0.916 0.000 1.030 35 Y CA -2.955 54.606 58.100 -0.899 0.000 1.169 35 Y CB 0.430 38.224 38.460 -1.110 0.000 1.127 35 Y HN 0.092 nan 8.280 nan 0.000 0.644 36 P HA -0.237 nan 4.420 nan 0.000 0.217 36 P C 1.290 178.584 177.300 -0.009 0.000 1.148 36 P CA 1.947 64.979 63.100 -0.113 0.000 0.834 36 P CB -0.039 31.680 31.700 0.032 0.000 0.783 37 W N 1.075 122.455 121.300 0.134 0.000 2.468 37 W HA -0.085 4.576 4.660 0.001 0.000 0.262 37 W C 1.604 178.231 176.519 0.179 0.000 1.241 37 W CA 1.624 59.037 57.345 0.114 0.000 1.232 37 W CB -2.498 27.023 29.460 0.101 0.000 1.124 37 W HN -0.036 nan 8.180 nan 0.000 0.597 38 T N -1.692 112.769 114.554 -0.155 0.000 3.007 38 T HA -0.162 4.189 4.350 0.002 0.000 0.270 38 T C 1.523 176.451 174.700 0.380 0.000 1.107 38 T CA 1.455 63.691 62.100 0.227 0.000 1.118 38 T CB -0.540 68.372 68.868 0.073 0.000 0.889 38 T HN 0.468 nan 8.240 nan 0.000 0.506 39 Q N 0.515 120.430 119.800 0.193 0.000 2.291 39 Q HA -0.029 4.312 4.340 0.002 0.000 0.206 39 Q C 2.458 178.559 176.000 0.168 0.000 0.976 39 Q CA 0.967 56.886 55.803 0.194 0.000 0.875 39 Q CB -0.247 28.547 28.738 0.093 0.000 0.927 39 Q HN 0.563 nan 8.270 nan 0.000 0.450 40 R N 0.053 120.599 120.500 0.077 0.000 2.120 40 R HA -0.131 4.211 4.340 0.002 0.000 0.234 40 R C 1.203 177.353 176.300 -0.251 0.000 1.123 40 R CA 1.074 57.105 56.100 -0.115 0.000 0.975 40 R CB -0.010 30.147 30.300 -0.238 0.000 0.866 40 R HN 0.192 nan 8.270 nan 0.000 0.446 41 F N -0.967 118.928 119.950 -0.091 0.000 2.748 41 F HA 0.036 4.565 4.527 0.002 0.000 0.299 41 F C 0.469 175.749 175.800 -0.867 0.000 1.154 41 F CA 0.629 58.372 58.000 -0.429 0.000 1.446 41 F CB 0.326 39.019 39.000 -0.511 0.000 1.112 41 F HN -0.054 nan 8.300 nan 0.000 0.584 42 F N -0.448 119.423 119.950 -0.131 0.000 2.835 42 F HA 0.174 4.702 4.527 0.002 0.000 0.342 42 F C 1.509 177.203 175.800 -0.177 0.000 1.202 42 F CA -0.657 57.095 58.000 -0.413 0.000 1.240 42 F CB -0.613 37.960 39.000 -0.711 0.000 1.005 42 F HN 0.019 nan 8.300 nan 0.000 0.507 43 E N -0.524 119.685 120.200 0.015 0.000 2.333 43 E HA -0.165 4.186 4.350 0.002 0.000 0.198 43 E C 1.747 178.425 176.600 0.129 0.000 1.007 43 E CA 1.354 57.795 56.400 0.069 0.000 0.845 43 E CB -0.273 29.439 29.700 0.020 0.000 0.766 43 E HN 0.394 nan 8.360 nan 0.000 0.507 44 S N -0.124 115.683 115.700 0.178 0.000 2.562 44 S HA 0.021 4.492 4.470 0.002 0.000 0.221 44 S C 1.158 175.994 174.600 0.393 0.000 0.975 44 S CA -0.251 58.094 58.200 0.241 0.000 0.918 44 S CB -0.296 63.039 63.200 0.226 0.000 0.772 44 S HN 0.142 nan 8.310 nan 0.000 0.531 45 F N 2.825 122.839 119.950 0.106 0.000 2.811 45 F HA 0.404 4.932 4.527 0.002 0.000 0.301 45 F C 1.918 177.756 175.800 0.064 0.000 1.151 45 F CA -0.403 57.657 58.000 0.098 0.000 1.412 45 F CB -0.643 38.439 39.000 0.136 0.000 1.113 45 F HN 0.493 nan 8.300 nan 0.000 0.579 46 G N 0.006 108.940 108.800 0.223 0.000 2.503 46 G HA2 -0.265 3.696 3.960 0.002 0.000 0.235 46 G HA3 -0.265 3.696 3.960 0.002 0.000 0.235 46 G C -0.649 174.318 174.900 0.111 0.000 1.179 46 G CA -0.298 44.880 45.100 0.129 0.000 0.944 46 G HN 0.161 nan 8.290 nan 0.000 0.580 47 D N 1.413 121.861 120.400 0.080 0.000 2.346 47 D HA 0.445 5.086 4.640 0.002 0.000 0.260 47 D C 1.101 177.440 176.300 0.066 0.000 1.252 47 D CA 0.220 54.257 54.000 0.061 0.000 0.895 47 D CB 0.033 40.857 40.800 0.041 0.000 1.097 47 D HN 0.474 nan 8.370 nan 0.000 0.489 48 L N 3.023 124.282 121.223 0.061 0.000 3.366 48 L HA 0.079 4.420 4.340 0.002 0.000 0.304 48 L C 1.791 178.680 176.870 0.030 0.000 1.292 48 L CA -0.190 54.679 54.840 0.049 0.000 1.012 48 L CB 0.270 42.366 42.059 0.062 0.000 1.414 48 L HN 0.324 nan 8.230 nan 0.000 0.603 49 S N -1.184 114.532 115.700 0.027 0.000 2.428 49 S HA -0.022 4.449 4.470 0.002 0.000 0.230 49 S C 1.022 175.627 174.600 0.010 0.000 1.014 49 S CA 0.917 59.129 58.200 0.020 0.000 0.957 49 S CB -0.285 62.927 63.200 0.020 0.000 0.784 49 S HN 0.496 nan 8.310 nan 0.000 0.499 50 T N -3.347 111.210 114.554 0.005 0.000 2.865 50 T HA 0.603 4.954 4.350 0.002 0.000 0.294 50 T C -2.771 171.922 174.700 -0.011 0.000 1.119 50 T CA -1.732 60.365 62.100 -0.004 0.000 1.007 50 T CB 1.383 70.249 68.868 -0.004 0.000 1.225 50 T HN -0.223 nan 8.240 nan 0.000 0.515 51 P HA -0.013 nan 4.420 nan 0.000 0.216 51 P C 0.855 178.142 177.300 -0.021 0.000 1.153 51 P CA 0.995 64.077 63.100 -0.029 0.000 0.848 51 P CB -0.015 31.661 31.700 -0.039 0.000 0.787 52 D N -0.718 119.672 120.400 -0.016 0.000 2.144 52 D HA -0.124 4.517 4.640 0.002 0.000 0.199 52 D C 1.992 178.289 176.300 -0.005 0.000 0.984 52 D CA 1.521 55.514 54.000 -0.012 0.000 0.834 52 D CB -0.833 39.960 40.800 -0.011 0.000 0.955 52 D HN 0.055 nan 8.370 nan 0.000 0.465 53 A N 0.516 123.336 122.820 -0.001 0.000 1.902 53 A HA -0.133 4.188 4.320 0.002 0.000 0.217 53 A C 2.527 180.118 177.584 0.013 0.000 1.181 53 A CA 1.231 53.273 52.037 0.008 0.000 0.623 53 A CB -0.767 18.241 19.000 0.013 0.000 0.818 53 A HN 0.140 nan 8.150 nan 0.000 0.443 54 V N 0.137 120.055 119.914 0.007 0.000 2.261 54 V HA -0.291 3.830 4.120 0.002 0.000 0.246 54 V C 2.667 178.764 176.094 0.005 0.000 1.047 54 V CA 2.107 64.411 62.300 0.007 0.000 1.015 54 V CB -0.672 31.142 31.823 -0.014 0.000 0.642 54 V HN 0.516 nan 8.190 nan 0.000 0.446 55 M N 0.441 120.037 119.600 -0.005 0.000 2.279 55 M HA -0.030 4.451 4.480 0.002 0.000 0.264 55 M C 2.018 178.319 176.300 0.001 0.000 1.062 55 M CA 1.817 57.114 55.300 -0.005 0.000 1.099 55 M CB -1.603 30.990 32.600 -0.011 0.000 1.394 55 M HN 0.442 nan 8.290 nan 0.000 0.426 56 G N -0.201 108.600 108.800 0.002 0.000 3.088 56 G HA2 -0.055 3.907 3.960 0.002 0.000 0.217 56 G HA3 -0.055 3.907 3.960 0.002 0.000 0.217 56 G C 0.533 175.436 174.900 0.005 0.000 1.159 56 G CA -0.288 44.813 45.100 0.001 0.000 0.760 56 G HN 0.376 nan 8.290 nan 0.000 0.550 57 N N 1.830 120.538 118.700 0.014 0.000 2.416 57 N HA 0.082 4.823 4.740 0.002 0.000 0.265 57 N C -0.945 174.568 175.510 0.004 0.000 1.195 57 N CA -1.512 51.550 53.050 0.019 0.000 0.943 57 N CB 1.948 40.465 38.487 0.051 0.000 1.115 57 N HN -0.004 nan 8.380 nan 0.000 0.481 58 P HA -0.184 nan 4.420 nan 0.000 0.217 58 P C 0.684 177.944 177.300 -0.066 0.000 1.148 58 P CA 1.460 64.541 63.100 -0.032 0.000 0.828 58 P CB 0.430 32.110 31.700 -0.034 0.000 0.783 59 K N -0.483 119.840 120.400 -0.129 0.000 2.148 59 K HA -0.031 4.290 4.320 0.002 0.000 0.204 59 K C 2.146 178.629 176.600 -0.195 0.000 1.050 59 K CA 0.864 56.952 56.287 -0.332 0.000 0.942 59 K CB -0.469 31.621 32.500 -0.684 0.000 0.724 59 K HN 0.024 nan 8.250 nan 0.000 0.446 60 V N 1.806 121.744 119.914 0.041 0.000 2.307 60 V HA -0.248 3.873 4.120 0.002 0.000 0.245 60 V C 2.352 178.522 176.094 0.125 0.000 1.045 60 V CA 1.652 64.064 62.300 0.186 0.000 1.024 60 V CB -0.343 31.549 31.823 0.114 0.000 0.651 60 V HN 0.312 nan 8.190 nan 0.000 0.449 61 K N 0.205 120.637 120.400 0.055 0.000 2.057 61 K HA -0.179 4.142 4.320 0.002 0.000 0.207 61 K C 2.176 178.803 176.600 0.045 0.000 1.049 61 K CA 1.609 57.919 56.287 0.039 0.000 0.931 61 K CB -0.316 32.192 32.500 0.013 0.000 0.714 61 K HN 0.422 nan 8.250 nan 0.000 0.440 62 A N 0.165 123.004 122.820 0.032 0.000 1.898 62 A HA -0.201 4.120 4.320 0.002 0.000 0.216 62 A C 1.933 179.565 177.584 0.081 0.000 1.181 62 A CA 1.840 53.896 52.037 0.032 0.000 0.620 62 A CB -0.820 18.176 19.000 -0.007 0.000 0.819 62 A HN 0.542 nan 8.150 nan 0.000 0.442 63 H N -0.467 118.648 119.070 0.076 0.000 2.389 63 H HA 0.038 4.595 4.556 0.002 0.000 0.299 63 H C 2.157 177.594 175.328 0.182 0.000 1.081 63 H CA 1.540 57.704 56.048 0.194 0.000 1.345 63 H CB -0.431 29.590 29.762 0.433 0.000 1.393 63 H HN 0.359 nan 8.280 nan 0.000 0.520 64 G N 0.252 109.133 108.800 0.135 0.000 2.432 64 G HA2 -0.317 3.644 3.960 0.002 0.000 0.219 64 G HA3 -0.317 3.644 3.960 0.002 0.000 0.219 64 G C 1.692 176.619 174.900 0.044 0.000 1.135 64 G CA 0.811 45.962 45.100 0.084 0.000 0.767 64 G HN 0.428 nan 8.290 nan 0.000 0.550 65 K N 0.497 120.913 120.400 0.027 0.000 2.097 65 K HA -0.055 4.266 4.320 0.002 0.000 0.206 65 K C 2.429 179.045 176.600 0.028 0.000 1.049 65 K CA 1.240 57.543 56.287 0.026 0.000 0.933 65 K CB -0.127 32.383 32.500 0.017 0.000 0.717 65 K HN 0.224 nan 8.250 nan 0.000 0.442 66 K N 0.039 120.420 120.400 -0.032 0.000 2.057 66 K HA -0.086 4.235 4.320 0.002 0.000 0.206 66 K C 1.999 178.600 176.600 0.003 0.000 1.050 66 K CA 1.327 57.586 56.287 -0.046 0.000 0.935 66 K CB -0.023 32.391 32.500 -0.144 0.000 0.715 66 K HN -0.026 nan 8.250 nan 0.000 0.439 67 V N 1.754 121.666 119.914 -0.004 0.000 2.295 67 V HA -0.246 3.876 4.120 0.002 0.000 0.246 67 V C 2.217 178.513 176.094 0.336 0.000 1.049 67 V CA 1.479 63.874 62.300 0.158 0.000 1.024 67 V CB -0.384 31.570 31.823 0.219 0.000 0.648 67 V HN 0.246 nan 8.190 nan 0.000 0.447 68 L N 1.176 122.573 121.223 0.291 0.000 2.046 68 L HA -0.050 4.291 4.340 0.002 0.000 0.208 68 L C 2.369 179.483 176.870 0.406 0.000 1.077 68 L CA 2.338 57.408 54.840 0.383 0.000 0.747 68 L CB -1.204 40.966 42.059 0.185 0.000 0.896 68 L HN 0.296 nan 8.230 nan 0.000 0.432 69 G N -1.214 107.730 108.800 0.239 0.000 2.440 69 G HA2 -0.283 3.678 3.960 0.002 0.000 0.218 69 G HA3 -0.283 3.678 3.960 0.002 0.000 0.218 69 G C 1.607 176.608 174.900 0.169 0.000 1.154 69 G CA 0.799 46.013 45.100 0.190 0.000 0.767 69 G HN 0.613 nan 8.290 nan 0.000 0.552 70 A N 0.243 123.141 122.820 0.131 0.000 1.933 70 A HA 0.148 4.469 4.320 0.002 0.000 0.218 70 A C 2.159 179.817 177.584 0.123 0.000 1.175 70 A CA 1.258 53.309 52.037 0.023 0.000 0.628 70 A CB -0.506 18.485 19.000 -0.015 0.000 0.814 70 A HN 0.289 nan 8.150 nan 0.000 0.444 71 F N 0.691 120.775 119.950 0.224 0.000 2.186 71 F HA -0.131 4.397 4.527 0.002 0.000 0.299 71 F C 2.817 178.627 175.800 0.017 0.000 1.090 71 F CA 1.650 59.756 58.000 0.176 0.000 1.307 71 F CB -0.321 38.813 39.000 0.223 0.000 1.019 71 F HN 0.141 nan 8.300 nan 0.000 0.489 72 S N -0.246 115.645 115.700 0.319 0.000 2.368 72 S HA -0.196 4.275 4.470 0.002 0.000 0.225 72 S C 1.631 176.254 174.600 0.037 0.000 1.030 72 S CA 1.487 59.786 58.200 0.165 0.000 0.999 72 S CB -0.365 63.086 63.200 0.419 0.000 0.844 72 S HN 0.340 nan 8.310 nan 0.000 0.459 73 D N 1.179 121.621 120.400 0.070 0.000 2.117 73 D HA -0.045 4.596 4.640 0.002 0.000 0.197 73 D C 2.159 178.504 176.300 0.075 0.000 0.987 73 D CA 1.251 55.276 54.000 0.043 0.000 0.829 73 D CB -0.845 39.927 40.800 -0.046 0.000 0.961 73 D HN 0.459 nan 8.370 nan 0.000 0.460 74 G N 0.772 109.645 108.800 0.121 0.000 2.418 74 G HA2 -0.210 3.751 3.960 0.002 0.000 0.217 74 G HA3 -0.210 3.751 3.960 0.002 0.000 0.217 74 G C 1.782 176.704 174.900 0.037 0.000 1.158 74 G CA 0.282 45.525 45.100 0.239 0.000 0.771 74 G HN 0.263 nan 8.290 nan 0.000 0.545 75 L N 0.616 121.777 121.223 -0.103 0.000 2.187 75 L HA -0.069 4.273 4.340 0.002 0.000 0.213 75 L C 3.121 179.862 176.870 -0.214 0.000 1.100 75 L CA 0.997 55.700 54.840 -0.228 0.000 0.765 75 L CB -0.141 41.654 42.059 -0.439 0.000 0.904 75 L HN 0.324 nan 8.230 nan 0.000 0.437 76 A N -2.343 120.325 122.820 -0.254 0.000 2.218 76 A HA -0.004 4.318 4.320 0.002 0.000 0.209 76 A C 0.855 178.044 177.584 -0.658 0.000 1.168 76 A CA 0.392 52.164 52.037 -0.442 0.000 0.804 76 A CB -0.148 18.535 19.000 -0.529 0.000 0.834 76 A HN 0.426 nan 8.150 nan 0.000 0.482 77 H N -0.514 118.535 119.070 -0.034 0.000 2.779 77 H HA 0.278 4.835 4.556 0.002 0.000 0.230 77 H C 0.647 175.973 175.328 -0.003 0.000 1.365 77 H CA -0.355 55.681 56.048 -0.020 0.000 1.086 77 H CB -0.057 29.691 29.762 -0.023 0.000 2.038 77 H HN 0.286 nan 8.280 nan 0.000 0.558 78 L N 0.565 121.806 121.223 0.030 0.000 2.265 78 L HA -0.165 4.176 4.340 0.002 0.000 0.215 78 L C 1.804 178.693 176.870 0.032 0.000 1.117 78 L CA 1.367 56.216 54.840 0.014 0.000 0.782 78 L CB -0.018 42.014 42.059 -0.045 0.000 0.914 78 L HN 0.284 nan 8.230 nan 0.000 0.441 79 D N -2.131 118.296 120.400 0.044 0.000 2.340 79 D HA -0.114 4.527 4.640 0.002 0.000 0.220 79 D C 0.836 177.159 176.300 0.040 0.000 1.039 79 D CA 0.322 54.347 54.000 0.042 0.000 0.866 79 D CB -0.216 40.609 40.800 0.042 0.000 0.913 79 D HN 0.159 nan 8.370 nan 0.000 0.523 80 N N -0.084 118.650 118.700 0.057 0.000 2.628 80 N HA 0.155 4.896 4.740 0.002 0.000 0.299 80 N C 0.728 176.267 175.510 0.049 0.000 1.834 80 N CA -0.165 52.903 53.050 0.030 0.000 0.871 80 N CB -0.031 38.462 38.487 0.009 0.000 1.377 80 N HN -0.019 nan 8.380 nan 0.000 0.493 81 L N 0.103 121.369 121.223 0.072 0.000 2.046 81 L HA -0.101 4.240 4.340 0.002 0.000 0.208 81 L C 2.027 178.970 176.870 0.121 0.000 1.077 81 L CA 1.119 56.046 54.840 0.145 0.000 0.747 81 L CB -0.144 41.931 42.059 0.026 0.000 0.896 81 L HN 0.250 nan 8.230 nan 0.000 0.432 82 K N -0.025 120.365 120.400 -0.017 0.000 2.097 82 K HA -0.127 4.194 4.320 0.002 0.000 0.206 82 K C 2.130 178.677 176.600 -0.087 0.000 1.049 82 K CA 1.329 57.547 56.287 -0.116 0.000 0.933 82 K CB -0.409 31.927 32.500 -0.273 0.000 0.717 82 K HN 0.422 nan 8.250 nan 0.000 0.442 83 G N 0.444 109.204 108.800 -0.066 0.000 2.394 83 G HA2 -0.197 3.764 3.960 0.002 0.000 0.214 83 G HA3 -0.197 3.764 3.960 0.002 0.000 0.214 83 G C 1.481 176.331 174.900 -0.082 0.000 1.176 83 G CA 1.009 46.063 45.100 -0.077 0.000 0.786 83 G HN 0.181 nan 8.290 nan 0.000 0.533 84 T N 0.920 115.424 114.554 -0.082 0.000 2.699 84 T HA -0.110 4.241 4.350 0.002 0.000 0.268 84 T C 1.650 176.176 174.700 -0.290 0.000 1.036 84 T CA 1.031 63.010 62.100 -0.202 0.000 1.147 84 T CB -0.299 68.463 68.868 -0.177 0.000 0.862 84 T HN 0.245 nan 8.240 nan 0.000 0.446 85 F N 0.482 120.348 119.950 -0.139 0.000 2.660 85 F HA 0.485 5.014 4.527 0.002 0.000 0.302 85 F C 2.009 177.730 175.800 -0.132 0.000 1.103 85 F CA -0.474 57.435 58.000 -0.151 0.000 1.340 85 F CB -0.285 38.597 39.000 -0.196 0.000 1.048 85 F HN 0.081 nan 8.300 nan 0.000 0.551 86 A N 0.029 122.853 122.820 0.007 0.000 1.883 86 A HA -0.206 4.115 4.320 0.002 0.000 0.217 86 A C 2.318 179.897 177.584 -0.009 0.000 1.186 86 A CA 2.571 54.604 52.037 -0.007 0.000 0.624 86 A CB -1.119 17.862 19.000 -0.032 0.000 0.822 86 A HN 0.302 nan 8.150 nan 0.000 0.444 87 T N 0.391 114.925 114.554 -0.032 0.000 2.708 87 T HA -0.077 4.274 4.350 0.002 0.000 0.266 87 T C 1.804 176.509 174.700 0.008 0.000 1.037 87 T CA 1.474 63.559 62.100 -0.024 0.000 1.146 87 T CB -0.382 68.459 68.868 -0.044 0.000 0.865 87 T HN 0.359 nan 8.240 nan 0.000 0.435 88 L N 0.809 122.044 121.223 0.021 0.000 2.131 88 L HA -0.084 4.257 4.340 0.002 0.000 0.210 88 L C 2.851 179.808 176.870 0.144 0.000 1.092 88 L CA 0.903 55.812 54.840 0.115 0.000 0.759 88 L CB -0.527 41.591 42.059 0.098 0.000 0.903 88 L HN 0.286 nan 8.230 nan 0.000 0.435 89 S N -0.077 115.641 115.700 0.030 0.000 2.355 89 S HA -0.194 4.277 4.470 0.002 0.000 0.222 89 S C 1.817 176.405 174.600 -0.020 0.000 1.031 89 S CA 1.404 59.580 58.200 -0.039 0.000 0.993 89 S CB -0.080 63.092 63.200 -0.047 0.000 0.859 89 S HN 0.460 nan 8.310 nan 0.000 0.453 90 E N 0.470 120.662 120.200 -0.013 0.000 2.110 90 E HA -0.163 4.188 4.350 0.002 0.000 0.193 90 E C 2.093 178.675 176.600 -0.030 0.000 0.988 90 E CA 1.290 57.670 56.400 -0.032 0.000 0.804 90 E CB -0.323 29.364 29.700 -0.022 0.000 0.745 90 E HN 0.442 nan 8.360 nan 0.000 0.458 91 L N 0.740 121.965 121.223 0.002 0.000 1.976 91 L HA -0.176 4.166 4.340 0.002 0.000 0.209 91 L C 2.039 178.859 176.870 -0.084 0.000 1.071 91 L CA 2.059 56.868 54.840 -0.052 0.000 0.746 91 L CB -0.486 41.536 42.059 -0.062 0.000 0.890 91 L HN 0.040 nan 8.230 nan 0.000 0.432 92 H N -1.640 117.412 119.070 -0.030 0.000 2.389 92 H HA -0.080 4.477 4.556 0.002 0.000 0.299 92 H C 2.203 177.570 175.328 0.064 0.000 1.081 92 H CA 1.814 57.889 56.048 0.044 0.000 1.345 92 H CB -0.537 29.311 29.762 0.144 0.000 1.393 92 H HN 0.424 nan 8.280 nan 0.000 0.520 93 C N -0.052 119.287 119.300 0.065 0.000 2.602 93 C HA -0.016 4.445 4.460 0.002 0.000 0.282 93 C C 2.257 177.198 174.990 -0.083 0.000 1.313 93 C CA 0.412 59.322 59.018 -0.180 0.000 1.699 93 C CB -0.109 27.172 27.740 -0.764 0.000 2.124 93 C HN 0.587 nan 8.230 nan 0.000 0.509 94 D N 1.057 121.392 120.400 -0.109 0.000 2.123 94 D HA -0.071 4.570 4.640 0.002 0.000 0.200 94 D C 2.107 178.289 176.300 -0.197 0.000 0.976 94 D CA 1.143 55.114 54.000 -0.049 0.000 0.831 94 D CB -0.293 40.485 40.800 -0.036 0.000 0.974 94 D HN 0.557 nan 8.370 nan 0.000 0.469 95 K N 0.075 120.332 120.400 -0.238 0.000 2.078 95 K HA 0.156 4.477 4.320 0.002 0.000 0.203 95 K C 2.266 178.584 176.600 -0.471 0.000 1.043 95 K CA 0.285 56.391 56.287 -0.302 0.000 0.960 95 K CB 0.164 32.569 32.500 -0.159 0.000 0.761 95 K HN 0.041 nan 8.250 nan 0.000 0.448 96 L N -0.094 120.941 121.223 -0.313 0.000 2.375 96 L HA 0.051 4.392 4.340 0.002 0.000 0.215 96 L C -0.188 176.687 176.870 0.008 0.000 1.108 96 L CA 0.437 55.186 54.840 -0.152 0.000 0.830 96 L CB -0.505 41.484 42.059 -0.116 0.000 0.959 96 L HN 0.394 nan 8.230 nan 0.000 0.457 97 H N -1.925 117.264 119.070 0.199 0.000 2.826 97 H HA -0.114 4.443 4.556 0.002 0.000 0.306 97 H C -0.189 175.325 175.328 0.310 0.000 1.235 97 H CA -0.336 55.875 56.048 0.272 0.000 1.150 97 H CB -1.941 27.952 29.762 0.219 0.000 1.409 97 H HN 0.034 nan 8.280 nan 0.000 0.420 98 V N 1.069 121.132 119.914 0.249 0.000 2.508 98 V HA -0.014 4.107 4.120 0.002 0.000 0.281 98 V C 0.994 177.070 176.094 -0.030 0.000 1.041 98 V CA 0.124 62.386 62.300 -0.065 0.000 1.016 98 V CB 1.149 32.833 31.823 -0.233 0.000 0.984 98 V HN 0.396 nan 8.190 nan 0.000 0.478 99 D N 7.388 127.745 120.400 -0.072 0.000 2.424 99 D HA 0.114 4.755 4.640 0.002 0.000 0.244 99 D C -1.142 174.854 176.300 -0.507 0.000 1.134 99 D CA -1.116 52.744 54.000 -0.234 0.000 0.881 99 D CB 1.305 42.017 40.800 -0.146 0.000 1.191 99 D HN 0.296 nan 8.370 nan 0.000 0.445 100 P HA -0.177 nan 4.420 nan 0.000 0.221 100 P C 0.905 177.980 177.300 -0.374 0.000 1.145 100 P CA 0.849 63.584 63.100 -0.609 0.000 0.795 100 P CB 0.232 31.895 31.700 -0.062 0.000 0.775 101 E N 0.822 120.883 120.200 -0.231 0.000 2.204 101 E HA -0.166 4.185 4.350 0.002 0.000 0.195 101 E C 1.767 178.308 176.600 -0.097 0.000 0.990 101 E CA 1.186 57.522 56.400 -0.107 0.000 0.821 101 E CB -0.913 28.742 29.700 -0.076 0.000 0.750 101 E HN 0.120 nan 8.360 nan 0.000 0.477 102 N N -0.307 118.292 118.700 -0.169 0.000 2.309 102 N HA -0.111 4.630 4.740 0.002 0.000 0.182 102 N C 1.147 176.669 175.510 0.018 0.000 1.018 102 N CA 0.887 53.892 53.050 -0.074 0.000 0.876 102 N CB -0.217 38.243 38.487 -0.045 0.000 0.972 102 N HN 0.246 nan 8.380 nan 0.000 0.434 103 F N 1.483 121.456 119.950 0.037 0.000 2.146 103 F HA 0.042 4.570 4.527 0.002 0.000 0.298 103 F C 2.540 178.371 175.800 0.052 0.000 1.096 103 F CA 0.414 58.431 58.000 0.028 0.000 1.275 103 F CB -0.834 38.160 39.000 -0.010 0.000 1.008 103 F HN -0.011 nan 8.300 nan 0.000 0.480 104 R N 0.743 121.370 120.500 0.211 0.000 2.081 104 R HA -0.133 4.208 4.340 0.002 0.000 0.235 104 R C 2.152 178.511 176.300 0.098 0.000 1.131 104 R CA 1.239 57.423 56.100 0.141 0.000 0.960 104 R CB -0.456 29.898 30.300 0.090 0.000 0.856 104 R HN 0.297 nan 8.270 nan 0.000 0.436 105 L N 0.583 121.819 121.223 0.021 0.000 2.046 105 L HA -0.206 4.135 4.340 0.002 0.000 0.208 105 L C 2.495 179.404 176.870 0.065 0.000 1.077 105 L CA 0.715 55.513 54.840 -0.071 0.000 0.747 105 L CB -0.522 41.300 42.059 -0.395 0.000 0.896 105 L HN 0.270 nan 8.230 nan 0.000 0.432 106 L N 0.389 121.689 121.223 0.129 0.000 2.046 106 L HA -0.087 4.254 4.340 0.002 0.000 0.208 106 L C 2.339 179.325 176.870 0.194 0.000 1.077 106 L CA 2.119 57.075 54.840 0.192 0.000 0.747 106 L CB -1.122 41.100 42.059 0.272 0.000 0.896 106 L HN 0.140 nan 8.230 nan 0.000 0.432 107 G N -0.949 107.992 108.800 0.235 0.000 2.418 107 G HA2 -0.306 3.655 3.960 0.002 0.000 0.217 107 G HA3 -0.306 3.655 3.960 0.002 0.000 0.217 107 G C 1.453 176.421 174.900 0.113 0.000 1.158 107 G CA 0.969 46.195 45.100 0.209 0.000 0.771 107 G HN 0.582 nan 8.290 nan 0.000 0.545 108 N N -0.239 118.534 118.700 0.122 0.000 2.270 108 N HA -0.056 4.685 4.740 0.002 0.000 0.181 108 N C 2.167 177.729 175.510 0.087 0.000 1.016 108 N CA 0.583 53.699 53.050 0.111 0.000 0.870 108 N CB 0.048 38.607 38.487 0.120 0.000 0.979 108 N HN 0.170 nan 8.380 nan 0.000 0.431 109 V N 1.375 121.349 119.914 0.099 0.000 2.358 109 V HA -0.167 3.954 4.120 0.002 0.000 0.246 109 V C 2.177 178.263 176.094 -0.013 0.000 1.047 109 V CA 1.043 63.383 62.300 0.067 0.000 1.035 109 V CB -0.390 31.499 31.823 0.110 0.000 0.658 109 V HN 0.296 nan 8.190 nan 0.000 0.452 110 L N 0.088 121.287 121.223 -0.040 0.000 2.042 110 L HA -0.122 4.219 4.340 0.002 0.000 0.210 110 L C 2.345 179.121 176.870 -0.157 0.000 1.076 110 L CA 1.913 56.667 54.840 -0.143 0.000 0.749 110 L CB -0.558 41.318 42.059 -0.305 0.000 0.893 110 L HN 0.119 nan 8.230 nan 0.000 0.432 111 V N -1.061 118.805 119.914 -0.080 0.000 2.343 111 V HA -0.357 3.764 4.120 0.002 0.000 0.247 111 V C 2.654 178.620 176.094 -0.214 0.000 1.051 111 V CA 1.909 64.156 62.300 -0.089 0.000 1.036 111 V CB -0.829 31.073 31.823 0.132 0.000 0.654 111 V HN 0.667 nan 8.190 nan 0.000 0.451 112 C N -0.684 118.558 119.300 -0.096 0.000 2.429 112 C HA -0.116 4.345 4.460 0.002 0.000 0.277 112 C C 2.745 177.648 174.990 -0.146 0.000 1.262 112 C CA 0.913 59.872 59.018 -0.098 0.000 1.733 112 C CB -0.856 26.854 27.740 -0.050 0.000 2.010 112 C HN 0.451 nan 8.230 nan 0.000 0.483 113 V N 0.862 120.689 119.914 -0.145 0.000 2.490 113 V HA -0.197 3.924 4.120 0.002 0.000 0.250 113 V C 2.274 178.240 176.094 -0.213 0.000 1.061 113 V CA 1.680 63.917 62.300 -0.104 0.000 1.064 113 V CB -0.551 31.186 31.823 -0.143 0.000 0.670 113 V HN 0.565 nan 8.190 nan 0.000 0.461 114 L N -0.044 120.931 121.223 -0.414 0.000 2.056 114 L HA -0.110 4.231 4.340 0.002 0.000 0.207 114 L C 2.764 179.286 176.870 -0.580 0.000 1.078 114 L CA 1.467 56.005 54.840 -0.503 0.000 0.749 114 L CB -0.835 40.773 42.059 -0.753 0.000 0.901 114 L HN 0.346 nan 8.230 nan 0.000 0.433 115 A N -0.890 121.418 122.820 -0.853 0.000 1.883 115 A HA -0.299 4.022 4.320 0.002 0.000 0.217 115 A C 2.235 179.777 177.584 -0.070 0.000 1.186 115 A CA 1.826 53.617 52.037 -0.409 0.000 0.624 115 A CB -1.066 17.846 19.000 -0.146 0.000 0.822 115 A HN 0.516 nan 8.150 nan 0.000 0.444 116 H N -1.962 117.007 119.070 -0.169 0.000 2.352 116 H HA -0.199 4.358 4.556 0.002 0.000 0.299 116 H C 2.061 177.281 175.328 -0.180 0.000 1.097 116 H CA 1.978 57.956 56.048 -0.117 0.000 1.311 116 H CB 0.094 29.811 29.762 -0.074 0.000 1.377 116 H HN 0.664 nan 8.280 nan 0.000 0.504 117 H N -1.393 117.396 119.070 -0.468 0.000 2.448 117 H HA -0.003 4.554 4.556 0.002 0.000 0.292 117 H C 1.043 175.833 175.328 -0.897 0.000 1.035 117 H CA 1.196 56.753 56.048 -0.818 0.000 1.349 117 H CB 0.151 29.206 29.762 -1.178 0.000 1.425 117 H HN 0.296 nan 8.280 nan 0.000 0.539 118 F N -0.703 119.246 119.950 -0.002 0.000 2.678 118 F HA 0.294 4.822 4.527 0.002 0.000 0.305 118 F C 1.919 177.752 175.800 0.055 0.000 1.090 118 F CA 0.353 58.369 58.000 0.026 0.000 1.272 118 F CB -0.115 38.921 39.000 0.059 0.000 1.060 118 F HN 0.241 nan 8.300 nan 0.000 0.576 119 G N 1.315 110.195 108.800 0.134 0.000 2.684 119 G HA2 -0.470 3.491 3.960 0.002 0.000 0.332 119 G HA3 -0.470 3.491 3.960 0.002 0.000 0.332 119 G C 1.623 176.634 174.900 0.186 0.000 1.306 119 G CA 0.867 46.044 45.100 0.128 0.000 1.002 119 G HN 0.225 nan 8.290 nan 0.000 0.545 120 K N 1.391 121.871 120.400 0.133 0.000 2.160 120 K HA -0.116 4.205 4.320 0.002 0.000 0.206 120 K C 2.504 179.186 176.600 0.135 0.000 1.047 120 K CA 2.347 58.704 56.287 0.117 0.000 0.930 120 K CB -0.489 32.057 32.500 0.077 0.000 0.720 120 K HN 0.747 nan 8.250 nan 0.000 0.450 121 E N -0.878 119.426 120.200 0.172 0.000 2.204 121 E HA -0.162 4.189 4.350 0.002 0.000 0.195 121 E C 0.328 177.045 176.600 0.194 0.000 0.990 121 E CA 0.300 56.795 56.400 0.159 0.000 0.821 121 E CB -0.113 29.686 29.700 0.165 0.000 0.750 121 E HN 0.120 nan 8.360 nan 0.000 0.477 122 F N 3.114 123.129 119.950 0.109 0.000 2.659 122 F HA 0.016 4.544 4.527 0.002 0.000 0.360 122 F C 0.633 176.479 175.800 0.076 0.000 1.218 122 F CA -0.341 57.715 58.000 0.094 0.000 1.317 122 F CB -0.587 38.483 39.000 0.116 0.000 1.697 122 F HN -0.218 nan 8.300 nan 0.000 0.637 123 T N 1.409 115.909 114.554 -0.091 0.000 2.802 123 T HA 0.144 4.495 4.350 0.002 0.000 0.305 123 T C -1.552 173.037 174.700 -0.186 0.000 1.053 123 T CA -1.276 60.771 62.100 -0.089 0.000 1.058 123 T CB 0.974 69.809 68.868 -0.055 0.000 0.988 123 T HN 0.170 nan 8.240 nan 0.000 0.539 124 P HA 0.008 nan 4.420 nan 0.000 0.215 124 P C -1.494 175.737 177.300 -0.114 0.000 1.153 124 P CA 1.069 64.113 63.100 -0.092 0.000 0.853 124 P CB -1.029 30.651 31.700 -0.033 0.000 0.788 125 P HA -0.086 nan 4.420 nan 0.000 0.217 125 P C 1.591 178.828 177.300 -0.105 0.000 1.150 125 P CA 0.993 64.046 63.100 -0.077 0.000 0.832 125 P CB -0.377 31.291 31.700 -0.054 0.000 0.787 126 V N -0.052 119.767 119.914 -0.158 0.000 2.427 126 V HA -0.246 3.875 4.120 0.002 0.000 0.248 126 V C 2.693 178.654 176.094 -0.223 0.000 1.051 126 V CA 1.793 64.001 62.300 -0.154 0.000 1.048 126 V CB -1.140 30.578 31.823 -0.175 0.000 0.666 126 V HN 0.193 nan 8.190 nan 0.000 0.456 127 Q N 0.074 119.565 119.800 -0.515 0.000 2.084 127 Q HA -0.207 4.134 4.340 0.002 0.000 0.202 127 Q C 2.269 178.254 176.000 -0.026 0.000 0.978 127 Q CA 1.928 57.487 55.803 -0.408 0.000 0.844 127 Q CB -0.273 28.271 28.738 -0.324 0.000 0.898 127 Q HN 0.612 nan 8.270 nan 0.000 0.426 128 A N 0.881 123.671 122.820 -0.049 0.000 1.940 128 A HA -0.175 4.146 4.320 0.002 0.000 0.219 128 A C 2.272 179.858 177.584 0.003 0.000 1.176 128 A CA 1.842 53.876 52.037 -0.004 0.000 0.631 128 A CB -0.969 18.018 19.000 -0.020 0.000 0.814 128 A HN 0.583 nan 8.150 nan 0.000 0.446 129 A N -1.509 121.294 122.820 -0.028 0.000 1.855 129 A HA -0.075 4.246 4.320 0.002 0.000 0.215 129 A C 2.086 179.611 177.584 -0.098 0.000 1.191 129 A CA 1.536 53.519 52.037 -0.089 0.000 0.613 129 A CB -0.870 18.040 19.000 -0.150 0.000 0.829 129 A HN 0.559 nan 8.150 nan 0.000 0.442 130 Y N 0.418 120.723 120.300 0.009 0.000 2.256 130 Y HA -0.224 4.327 4.550 0.002 0.000 0.288 130 Y C 2.840 178.789 175.900 0.081 0.000 1.155 130 Y CA 1.771 59.918 58.100 0.078 0.000 1.203 130 Y CB -0.050 38.541 38.460 0.218 0.000 0.980 130 Y HN 0.337 nan 8.280 nan 0.000 0.530 131 Q N 0.370 120.291 119.800 0.202 0.000 2.119 131 Q HA -0.177 4.164 4.340 0.002 0.000 0.201 131 Q C 2.014 178.069 176.000 0.091 0.000 0.972 131 Q CA 1.346 57.239 55.803 0.150 0.000 0.847 131 Q CB -0.282 28.526 28.738 0.117 0.000 0.903 131 Q HN 0.515 nan 8.270 nan 0.000 0.433 132 K N 0.003 120.429 120.400 0.044 0.000 2.057 132 K HA -0.085 4.236 4.320 0.002 0.000 0.207 132 K C 2.229 178.834 176.600 0.007 0.000 1.049 132 K CA 1.145 57.441 56.287 0.015 0.000 0.931 132 K CB -0.084 32.407 32.500 -0.016 0.000 0.714 132 K HN -0.033 nan 8.250 nan 0.000 0.440 133 V N 1.352 121.259 119.914 -0.012 0.000 2.237 133 V HA -0.233 3.888 4.120 0.002 0.000 0.245 133 V C 2.376 178.513 176.094 0.072 0.000 1.046 133 V CA 1.998 64.287 62.300 -0.018 0.000 1.007 133 V CB -0.481 31.280 31.823 -0.104 0.000 0.638 133 V HN 0.274 nan 8.190 nan 0.000 0.445 134 V N -0.720 119.289 119.914 0.157 0.000 2.490 134 V HA -0.113 4.008 4.120 0.002 0.000 0.250 134 V C 2.397 178.575 176.094 0.139 0.000 1.061 134 V CA 1.875 64.320 62.300 0.242 0.000 1.064 134 V CB -1.268 30.710 31.823 0.258 0.000 0.670 134 V HN 0.385 nan 8.190 nan 0.000 0.461 135 A N 1.343 124.218 122.820 0.092 0.000 1.930 135 A HA 0.106 4.427 4.320 0.002 0.000 0.217 135 A C 2.390 179.986 177.584 0.019 0.000 1.175 135 A CA 1.780 53.856 52.037 0.065 0.000 0.627 135 A CB -1.439 17.596 19.000 0.058 0.000 0.815 135 A HN 0.695 nan 8.150 nan 0.000 0.443 136 G N -0.501 108.293 108.800 -0.010 0.000 2.418 136 G HA2 -0.104 3.857 3.960 0.002 0.000 0.217 136 G HA3 -0.104 3.857 3.960 0.002 0.000 0.217 136 G C 1.500 176.289 174.900 -0.185 0.000 1.158 136 G CA 1.258 46.321 45.100 -0.061 0.000 0.771 136 G HN 0.307 nan 8.290 nan 0.000 0.545 137 V N 1.541 121.307 119.914 -0.247 0.000 2.358 137 V HA -0.107 4.014 4.120 0.002 0.000 0.246 137 V C 3.326 179.100 176.094 -0.534 0.000 1.047 137 V CA 1.967 63.904 62.300 -0.605 0.000 1.035 137 V CB -0.863 30.618 31.823 -0.571 0.000 0.658 137 V HN 0.472 nan 8.190 nan 0.000 0.452 138 A N 0.493 123.186 122.820 -0.212 0.000 1.883 138 A HA -0.299 4.022 4.320 0.002 0.000 0.217 138 A C 2.230 179.790 177.584 -0.039 0.000 1.186 138 A CA 2.155 54.144 52.037 -0.080 0.000 0.624 138 A CB -0.881 18.193 19.000 0.123 0.000 0.822 138 A HN 0.619 nan 8.150 nan 0.000 0.444 139 N N 0.463 119.166 118.700 0.006 0.000 2.166 139 N HA -0.151 4.590 4.740 0.002 0.000 0.186 139 N C 1.877 177.415 175.510 0.046 0.000 1.019 139 N CA 1.605 54.734 53.050 0.132 0.000 0.856 139 N CB -0.238 38.328 38.487 0.132 0.000 0.993 139 N HN 0.375 nan 8.380 nan 0.000 0.426 140 A N 1.371 124.095 122.820 -0.161 0.000 1.930 140 A HA -0.000 4.321 4.320 0.002 0.000 0.217 140 A C 2.443 179.886 177.584 -0.236 0.000 1.175 140 A CA 0.578 52.497 52.037 -0.197 0.000 0.627 140 A CB -0.608 18.179 19.000 -0.354 0.000 0.815 140 A HN 0.328 nan 8.150 nan 0.000 0.443 141 L N -0.904 120.041 121.223 -0.463 0.000 2.141 141 L HA -0.142 4.199 4.340 0.002 0.000 0.209 141 L C 2.706 179.342 176.870 -0.390 0.000 1.094 141 L CA 0.969 55.441 54.840 -0.613 0.000 0.763 141 L CB -0.242 41.048 42.059 -1.281 0.000 0.908 141 L HN 0.432 nan 8.230 nan 0.000 0.437 142 A N -1.943 120.804 122.820 -0.121 0.000 2.251 142 A HA -0.140 4.181 4.320 0.002 0.000 0.209 142 A C 1.766 179.108 177.584 -0.403 0.000 1.187 142 A CA 0.307 52.420 52.037 0.127 0.000 0.823 142 A CB -0.690 18.530 19.000 0.368 0.000 0.846 142 A HN 0.436 nan 8.150 nan 0.000 0.486 143 H N 0.883 119.696 119.070 -0.428 0.000 2.390 143 H HA -0.121 4.436 4.556 0.002 0.000 0.298 143 H C 1.545 176.702 175.328 -0.284 0.000 1.106 143 H CA 2.027 57.834 56.048 -0.402 0.000 1.297 143 H CB 0.204 29.887 29.762 -0.132 0.000 1.375 143 H HN 0.182 nan 8.280 nan 0.000 0.509 144 K N -0.037 120.186 120.400 -0.295 0.000 2.442 144 K HA -0.113 4.208 4.320 0.002 0.000 0.198 144 K C 0.785 177.225 176.600 -0.266 0.000 1.044 144 K CA 0.751 56.858 56.287 -0.298 0.000 0.948 144 K CB -0.165 32.162 32.500 -0.288 0.000 0.762 144 K HN 0.529 nan 8.250 nan 0.000 0.472 145 Y N -0.608 119.582 120.300 -0.183 0.000 2.458 145 Y HA 0.147 4.698 4.550 0.002 0.000 0.256 145 Y C 0.801 176.710 175.900 0.015 0.000 1.159 145 Y CA -0.448 57.614 58.100 -0.065 0.000 1.261 145 Y CB -0.104 38.353 38.460 -0.004 0.000 1.119 145 Y HN 0.124 nan 8.280 nan 0.000 0.524 146 H N 0.000 119.075 119.070 0.009 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.020 56.048 -0.047 0.000 1.023 146 H CB 0.000 29.707 29.762 -0.092 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496