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 3hyu_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKNNV KTTWDKIGGH AAEYVAEGLT RMFTSFPTTK TYFHHIDVSP DATA SEQUENCE GSGDIKAHGK KVADALTTAV GHLDDLPTAL STLSDVHAHK LRVDPVNFKF DATA SEQUENCE LNHCLLVTLA AHLGADFTPS IHASLDKFFA SVSTVLTSKY R 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 0.000 176.088 176.094 -0.010 0.000 1.182 1 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 2 L N 3.490 124.711 121.223 -0.004 0.000 2.326 2 L HA 0.633 4.975 4.340 0.003 0.000 0.278 2 L C 1.008 177.870 176.870 -0.013 0.000 1.092 2 L CA -0.113 54.725 54.840 -0.004 0.000 0.810 2 L CB 1.621 43.685 42.059 0.008 0.000 1.153 2 L HN 0.878 nan 8.230 nan 0.000 0.439 3 S N 1.905 117.594 115.700 -0.018 0.000 2.624 3 S HA 0.334 4.806 4.470 0.003 0.000 0.263 3 S C 1.168 175.753 174.600 -0.024 0.000 1.287 3 S CA -0.131 58.057 58.200 -0.020 0.000 0.990 3 S CB 1.523 64.710 63.200 -0.022 0.000 0.950 3 S HN 0.700 nan 8.310 nan 0.000 0.561 4 A N 1.405 124.211 122.820 -0.023 0.000 1.972 4 A HA 0.165 4.487 4.320 0.003 0.000 0.219 4 A C 2.375 179.940 177.584 -0.031 0.000 1.169 4 A CA 1.701 53.722 52.037 -0.026 0.000 0.635 4 A CB -1.655 17.332 19.000 -0.022 0.000 0.810 4 A HN 1.339 nan 8.150 nan 0.000 0.446 5 A N 0.058 122.861 122.820 -0.029 0.000 1.933 5 A HA -0.178 4.144 4.320 0.003 0.000 0.218 5 A C 1.785 179.345 177.584 -0.040 0.000 1.175 5 A CA 1.766 53.783 52.037 -0.032 0.000 0.628 5 A CB -0.517 18.465 19.000 -0.028 0.000 0.814 5 A HN 0.475 nan 8.150 nan 0.000 0.444 6 D N -0.025 120.351 120.400 -0.040 0.000 2.097 6 D HA -0.139 4.503 4.640 0.003 0.000 0.195 6 D C 1.913 178.170 176.300 -0.071 0.000 0.989 6 D CA 1.462 55.432 54.000 -0.049 0.000 0.827 6 D CB -0.271 40.508 40.800 -0.035 0.000 0.966 6 D HN 0.500 nan 8.370 nan 0.000 0.456 7 K N 0.453 120.813 120.400 -0.065 0.000 2.057 7 K HA -0.094 4.228 4.320 0.003 0.000 0.207 7 K C 1.846 178.391 176.600 -0.093 0.000 1.049 7 K CA 0.774 57.008 56.287 -0.089 0.000 0.931 7 K CB -0.016 32.446 32.500 -0.063 0.000 0.714 7 K HN 0.040 nan 8.250 nan 0.000 0.440 8 N N 1.161 119.823 118.700 -0.063 0.000 2.120 8 N HA -0.129 4.613 4.740 0.003 0.000 0.188 8 N C 1.358 176.838 175.510 -0.050 0.000 1.024 8 N CA 1.203 54.223 53.050 -0.050 0.000 0.852 8 N CB -0.479 37.987 38.487 -0.035 0.000 1.003 8 N HN 0.305 nan 8.380 nan 0.000 0.424 9 N N 0.052 118.719 118.700 -0.056 0.000 2.120 9 N HA -0.094 4.647 4.740 0.003 0.000 0.188 9 N C 1.678 177.150 175.510 -0.062 0.000 1.024 9 N CA 0.819 53.840 53.050 -0.049 0.000 0.852 9 N CB 0.121 38.576 38.487 -0.053 0.000 1.003 9 N HN -0.037 nan 8.380 nan 0.000 0.424 10 V N 1.613 121.447 119.914 -0.133 0.000 2.270 10 V HA -0.218 3.903 4.120 0.003 0.000 0.245 10 V C 2.043 178.048 176.094 -0.148 0.000 1.043 10 V CA 1.607 63.763 62.300 -0.241 0.000 1.014 10 V CB -0.386 31.122 31.823 -0.526 0.000 0.645 10 V HN 0.272 nan 8.190 nan 0.000 0.447 11 K N -0.223 120.103 120.400 -0.124 0.000 2.032 11 K HA -0.168 4.154 4.320 0.003 0.000 0.209 11 K C 2.230 178.854 176.600 0.040 0.000 1.048 11 K CA 1.976 58.241 56.287 -0.038 0.000 0.927 11 K CB -0.543 31.927 32.500 -0.051 0.000 0.712 11 K HN 0.441 nan 8.250 nan 0.000 0.441 12 T N 0.724 115.289 114.554 0.018 0.000 2.746 12 T HA -0.109 4.243 4.350 0.003 0.000 0.267 12 T C 1.957 176.697 174.700 0.066 0.000 1.039 12 T CA 1.760 63.880 62.100 0.034 0.000 1.142 12 T CB -0.289 68.588 68.868 0.016 0.000 0.866 12 T HN 0.282 nan 8.240 nan 0.000 0.444 13 T N 0.661 115.267 114.554 0.086 0.000 2.777 13 T HA -0.080 4.272 4.350 0.003 0.000 0.266 13 T C 1.551 176.363 174.700 0.188 0.000 1.040 13 T CA 0.650 62.830 62.100 0.134 0.000 1.141 13 T CB -0.329 68.632 68.868 0.155 0.000 0.868 13 T HN 0.504 nan 8.240 nan 0.000 0.444 14 W N 1.922 123.216 121.300 -0.010 0.000 2.363 14 W HA -0.168 4.494 4.660 0.003 0.000 0.296 14 W C 1.893 178.421 176.519 0.014 0.000 1.212 14 W CA 1.554 58.903 57.345 0.007 0.000 1.260 14 W CB -0.192 29.238 29.460 -0.051 0.000 1.131 14 W HN 0.321 nan 8.180 nan 0.000 0.530 15 D N -0.027 120.437 120.400 0.107 0.000 2.144 15 D HA -0.157 4.485 4.640 0.003 0.000 0.200 15 D C 2.105 178.388 176.300 -0.029 0.000 0.978 15 D CA 1.560 55.572 54.000 0.019 0.000 0.833 15 D CB -0.031 40.795 40.800 0.043 0.000 0.961 15 D HN 0.003 nan 8.370 nan 0.000 0.470 16 K N -0.166 120.236 120.400 0.002 0.000 2.057 16 K HA -0.080 4.242 4.320 0.003 0.000 0.207 16 K C 2.231 178.820 176.600 -0.018 0.000 1.049 16 K CA 0.845 57.137 56.287 0.008 0.000 0.931 16 K CB -0.074 32.452 32.500 0.043 0.000 0.714 16 K HN 0.271 nan 8.250 nan 0.000 0.440 17 I N 0.629 121.157 120.570 -0.071 0.000 2.226 17 I HA -0.229 3.943 4.170 0.003 0.000 0.245 17 I C 1.730 177.705 176.117 -0.237 0.000 1.100 17 I CA 1.137 62.346 61.300 -0.152 0.000 1.374 17 I CB -0.852 36.979 38.000 -0.281 0.000 1.057 17 I HN 0.405 nan 8.210 nan 0.000 0.413 18 G N 0.700 109.316 108.800 -0.308 0.000 2.651 18 G HA2 -0.381 3.580 3.960 0.003 0.000 0.315 18 G HA3 -0.381 3.580 3.960 0.003 0.000 0.315 18 G C 1.002 175.709 174.900 -0.322 0.000 1.258 18 G CA 0.264 45.208 45.100 -0.260 0.000 1.002 18 G HN 0.495 nan 8.290 nan 0.000 0.551 19 G N -1.160 107.463 108.800 -0.296 0.000 2.776 19 G HA2 0.125 4.086 3.960 0.003 0.000 0.209 19 G HA3 0.125 4.086 3.960 0.003 0.000 0.209 19 G C 1.180 175.809 174.900 -0.452 0.000 1.145 19 G CA 1.342 46.241 45.100 -0.334 0.000 0.791 19 G HN 0.772 nan 8.290 nan 0.000 0.530 20 H N 0.229 119.020 119.070 -0.464 0.000 2.555 20 H HA 0.190 4.748 4.556 0.003 0.000 0.269 20 H C 2.633 177.466 175.328 -0.825 0.000 0.988 20 H CA 0.540 56.149 56.048 -0.732 0.000 1.178 20 H CB 0.170 29.245 29.762 -1.145 0.000 1.373 20 H HN 0.403 nan 8.280 nan 0.000 0.588 21 A N 1.390 123.902 122.820 -0.514 0.000 1.883 21 A HA -0.179 4.143 4.320 0.003 0.000 0.217 21 A C 2.708 180.189 177.584 -0.171 0.000 1.186 21 A CA 1.767 53.547 52.037 -0.428 0.000 0.624 21 A CB -0.737 17.942 19.000 -0.536 0.000 0.822 21 A HN 0.422 nan 8.150 nan 0.000 0.444 22 A N -0.486 122.252 122.820 -0.136 0.000 1.902 22 A HA -0.202 4.120 4.320 0.003 0.000 0.217 22 A C 2.088 179.654 177.584 -0.029 0.000 1.181 22 A CA 1.848 53.859 52.037 -0.045 0.000 0.623 22 A CB -0.581 18.393 19.000 -0.043 0.000 0.818 22 A HN 0.697 nan 8.150 nan 0.000 0.443 23 E N -1.313 118.840 120.200 -0.079 0.000 2.077 23 E HA -0.227 4.125 4.350 0.003 0.000 0.193 23 E C 1.765 178.425 176.600 0.100 0.000 0.989 23 E CA 1.455 57.849 56.400 -0.010 0.000 0.800 23 E CB -0.277 29.402 29.700 -0.035 0.000 0.746 23 E HN 0.666 nan 8.360 nan 0.000 0.452 24 Y N 0.317 120.553 120.300 -0.107 0.000 2.242 24 Y HA -0.120 4.432 4.550 0.004 0.000 0.291 24 Y C 2.509 178.381 175.900 -0.047 0.000 1.137 24 Y CA 0.474 58.497 58.100 -0.128 0.000 1.181 24 Y CB -0.844 37.519 38.460 -0.161 0.000 0.989 24 Y HN -0.031 nan 8.280 nan 0.000 0.527 25 V N -0.036 119.967 119.914 0.148 0.000 2.427 25 V HA -0.274 3.848 4.120 0.003 0.000 0.248 25 V C 2.595 178.706 176.094 0.029 0.000 1.051 25 V CA 1.479 63.831 62.300 0.088 0.000 1.048 25 V CB -1.387 30.502 31.823 0.110 0.000 0.666 25 V HN 0.382 nan 8.190 nan 0.000 0.456 26 A N -0.072 122.771 122.820 0.039 0.000 1.908 26 A HA -0.304 4.018 4.320 0.003 0.000 0.218 26 A C 2.298 179.885 177.584 0.005 0.000 1.181 26 A CA 2.147 54.198 52.037 0.023 0.000 0.627 26 A CB -0.531 18.492 19.000 0.040 0.000 0.818 26 A HN 0.650 nan 8.150 nan 0.000 0.445 27 E N -0.510 119.708 120.200 0.031 0.000 2.077 27 E HA -0.118 4.234 4.350 0.003 0.000 0.193 27 E C 2.065 178.644 176.600 -0.035 0.000 0.989 27 E CA 1.152 57.562 56.400 0.018 0.000 0.800 27 E CB -0.510 29.226 29.700 0.061 0.000 0.746 27 E HN 0.487 nan 8.360 nan 0.000 0.452 28 G N 1.312 110.084 108.800 -0.046 0.000 2.440 28 G HA2 -0.258 3.704 3.960 0.003 0.000 0.218 28 G HA3 -0.258 3.704 3.960 0.003 0.000 0.218 28 G C 1.590 176.384 174.900 -0.177 0.000 1.154 28 G CA 0.933 45.975 45.100 -0.097 0.000 0.767 28 G HN 0.226 nan 8.290 nan 0.000 0.552 29 L N 0.169 121.254 121.223 -0.229 0.000 2.017 29 L HA -0.087 4.255 4.340 0.003 0.000 0.208 29 L C 3.197 179.725 176.870 -0.570 0.000 1.073 29 L CA 1.595 56.130 54.840 -0.509 0.000 0.745 29 L CB -0.771 41.025 42.059 -0.439 0.000 0.894 29 L HN 0.158 nan 8.230 nan 0.000 0.432 30 T N -0.755 113.680 114.554 -0.198 0.000 2.746 30 T HA -0.166 4.186 4.350 0.003 0.000 0.267 30 T C 2.037 176.714 174.700 -0.037 0.000 1.039 30 T CA 1.160 63.250 62.100 -0.016 0.000 1.142 30 T CB -0.126 68.766 68.868 0.040 0.000 0.866 30 T HN 0.261 nan 8.240 nan 0.000 0.444 31 R N 0.426 120.881 120.500 -0.076 0.000 2.081 31 R HA -0.001 4.341 4.340 0.003 0.000 0.235 31 R C 2.544 178.827 176.300 -0.029 0.000 1.131 31 R CA 1.380 57.448 56.100 -0.055 0.000 0.960 31 R CB -0.369 29.893 30.300 -0.062 0.000 0.856 31 R HN 0.403 nan 8.270 nan 0.000 0.436 32 M N 0.057 119.612 119.600 -0.075 0.000 2.086 32 M HA -0.167 4.315 4.480 0.003 0.000 0.261 32 M C 1.410 177.757 176.300 0.078 0.000 1.067 32 M CA 1.804 57.120 55.300 0.028 0.000 1.116 32 M CB -0.053 32.447 32.600 -0.166 0.000 1.348 32 M HN 0.012 nan 8.290 nan 0.000 0.407 33 F N 0.418 120.396 119.950 0.047 0.000 2.216 33 F HA -0.146 4.383 4.527 0.003 0.000 0.300 33 F C 2.477 178.275 175.800 -0.004 0.000 1.085 33 F CA 1.613 59.632 58.000 0.031 0.000 1.326 33 F CB -1.564 37.429 39.000 -0.011 0.000 1.027 33 F HN 0.227 nan 8.300 nan 0.000 0.497 34 T N -1.692 112.939 114.554 0.127 0.000 2.852 34 T HA -0.074 4.278 4.350 0.003 0.000 0.256 34 T C 2.224 176.858 174.700 -0.109 0.000 1.038 34 T CA 1.450 63.559 62.100 0.015 0.000 1.141 34 T CB -0.360 68.503 68.868 -0.008 0.000 0.869 34 T HN 0.106 nan 8.240 nan 0.000 0.439 35 S N 0.650 116.216 115.700 -0.224 0.000 2.436 35 S HA 0.152 4.624 4.470 0.003 0.000 0.228 35 S C 0.133 174.169 174.600 -0.940 0.000 1.014 35 S CA 0.624 58.461 58.200 -0.605 0.000 0.950 35 S CB -0.103 62.607 63.200 -0.816 0.000 0.784 35 S HN 0.407 nan 8.310 nan 0.000 0.504 36 F N 0.890 120.739 119.950 -0.168 0.000 2.622 36 F HA 0.377 4.905 4.527 0.003 0.000 0.338 36 F C -2.206 173.557 175.800 -0.060 0.000 1.334 36 F CA -2.328 55.491 58.000 -0.303 0.000 1.179 36 F CB 1.127 39.683 39.000 -0.741 0.000 1.471 36 F HN -0.056 nan 8.300 nan 0.000 0.576 37 P HA -0.158 nan 4.420 nan 0.000 0.221 37 P C 1.690 179.100 177.300 0.184 0.000 1.145 37 P CA 1.507 64.687 63.100 0.133 0.000 0.795 37 P CB -0.258 31.478 31.700 0.061 0.000 0.775 38 T N -3.084 111.586 114.554 0.193 0.000 2.977 38 T HA -0.137 4.214 4.350 0.003 0.000 0.271 38 T C 1.635 176.516 174.700 0.303 0.000 1.105 38 T CA 1.849 64.079 62.100 0.217 0.000 1.116 38 T CB -1.718 67.286 68.868 0.227 0.000 0.878 38 T HN 0.265 nan 8.240 nan 0.000 0.509 39 T N -0.129 114.668 114.554 0.405 0.000 2.995 39 T HA 0.079 4.431 4.350 0.003 0.000 0.269 39 T C 1.773 176.839 174.700 0.610 0.000 1.091 39 T CA 0.507 62.939 62.100 0.552 0.000 1.128 39 T CB -0.407 68.780 68.868 0.531 0.000 0.891 39 T HN 0.442 nan 8.240 nan 0.000 0.492 40 K N 0.655 121.303 120.400 0.414 0.000 2.280 40 K HA -0.062 4.260 4.320 0.003 0.000 0.202 40 K C 2.523 179.216 176.600 0.154 0.000 1.047 40 K CA 1.279 57.693 56.287 0.211 0.000 0.942 40 K CB -0.481 32.046 32.500 0.044 0.000 0.739 40 K HN 0.362 nan 8.250 nan 0.000 0.457 41 T N 0.108 114.664 114.554 0.004 0.000 2.778 41 T HA -0.186 4.166 4.350 0.003 0.000 0.269 41 T C 1.379 175.712 174.700 -0.611 0.000 1.050 41 T CA 1.360 63.151 62.100 -0.516 0.000 1.137 41 T CB -0.203 68.396 68.868 -0.448 0.000 0.860 41 T HN 0.256 nan 8.240 nan 0.000 0.468 42 Y N -0.816 119.399 120.300 -0.141 0.000 2.561 42 Y HA 0.239 4.790 4.550 0.003 0.000 0.291 42 Y C 0.969 176.622 175.900 -0.412 0.000 1.141 42 Y CA 0.275 58.208 58.100 -0.280 0.000 1.303 42 Y CB 0.015 38.303 38.460 -0.287 0.000 1.015 42 Y HN 0.263 nan 8.280 nan 0.000 0.547 43 F N -2.176 117.855 119.950 0.136 0.000 2.850 43 F HA 0.229 4.758 4.527 0.003 0.000 0.329 43 F C 1.339 177.163 175.800 0.039 0.000 1.182 43 F CA -0.428 57.615 58.000 0.071 0.000 1.270 43 F CB -0.438 38.509 39.000 -0.087 0.000 0.979 43 F HN 0.168 nan 8.300 nan 0.000 0.506 44 H N -0.590 118.567 119.070 0.144 0.000 2.489 44 H HA -0.150 4.407 4.556 0.003 0.000 0.293 44 H C 2.032 177.402 175.328 0.071 0.000 1.066 44 H CA 1.279 57.364 56.048 0.061 0.000 1.305 44 H CB 0.163 29.947 29.762 0.036 0.000 1.386 44 H HN 0.448 nan 8.280 nan 0.000 0.551 45 H N 0.223 119.363 119.070 0.117 0.000 2.548 45 H HA 0.068 4.625 4.556 0.003 0.000 0.268 45 H C 0.927 176.293 175.328 0.063 0.000 0.975 45 H CA 0.323 56.411 56.048 0.066 0.000 1.195 45 H CB -0.338 29.450 29.762 0.043 0.000 1.397 45 H HN 0.394 nan 8.280 nan 0.000 0.572 46 I N -1.736 118.638 120.570 -0.328 0.000 3.067 46 I HA 0.372 4.544 4.170 0.003 0.000 0.312 46 I C -0.593 175.446 176.117 -0.131 0.000 1.073 46 I CA -1.487 59.680 61.300 -0.221 0.000 1.016 46 I CB 2.174 40.014 38.000 -0.267 0.000 1.227 46 I HN -0.291 nan 8.210 nan 0.000 0.456 47 D N 2.913 123.260 120.400 -0.088 0.000 2.338 47 D HA 0.161 4.802 4.640 0.003 0.000 0.255 47 D C 0.594 176.834 176.300 -0.100 0.000 1.237 47 D CA -0.263 53.691 54.000 -0.077 0.000 0.883 47 D CB 1.414 42.190 40.800 -0.041 0.000 1.087 47 D HN 0.544 nan 8.370 nan 0.000 0.485 48 V N 1.472 121.292 119.914 -0.156 0.000 3.249 48 V HA 0.294 4.416 4.120 0.003 0.000 0.338 48 V C 0.444 176.476 176.094 -0.103 0.000 1.363 48 V CA -0.629 61.539 62.300 -0.219 0.000 1.205 48 V CB -0.670 30.781 31.823 -0.620 0.000 1.164 48 V HN 0.308 nan 8.190 nan 0.000 0.458 49 S N 2.916 118.583 115.700 -0.057 0.000 2.568 49 S HA 0.327 4.799 4.470 0.003 0.000 0.282 49 S C -2.264 172.344 174.600 0.013 0.000 1.338 49 S CA -0.236 57.952 58.200 -0.020 0.000 1.045 49 S CB 0.349 63.538 63.200 -0.019 0.000 0.873 49 S HN 0.420 nan 8.310 nan 0.000 0.516 50 P HA 0.165 nan 4.420 nan 0.000 0.264 50 P C 0.922 178.239 177.300 0.028 0.000 1.193 50 P CA 0.980 64.102 63.100 0.037 0.000 0.763 50 P CB 0.117 31.832 31.700 0.027 0.000 0.810 51 G N 1.942 110.763 108.800 0.035 0.000 2.159 51 G HA2 -0.251 3.710 3.960 0.003 0.000 0.256 51 G HA3 -0.251 3.710 3.960 0.003 0.000 0.256 51 G C 0.386 175.302 174.900 0.026 0.000 0.977 51 G CA 0.260 45.378 45.100 0.029 0.000 0.652 51 G HN 0.811 nan 8.290 nan 0.000 0.531 52 S N -0.098 115.618 115.700 0.026 0.000 2.579 52 S HA 0.509 4.981 4.470 0.003 0.000 0.275 52 S C 1.837 176.453 174.600 0.027 0.000 1.345 52 S CA 0.701 58.912 58.200 0.019 0.000 1.031 52 S CB 1.495 64.699 63.200 0.008 0.000 0.892 52 S HN 1.526 nan 8.310 nan 0.000 0.529 53 G N 1.305 110.119 108.800 0.023 0.000 2.422 53 G HA2 -0.178 3.784 3.960 0.003 0.000 0.218 53 G HA3 -0.178 3.784 3.960 0.003 0.000 0.218 53 G C 0.948 175.874 174.900 0.042 0.000 1.146 53 G CA 0.765 45.883 45.100 0.030 0.000 0.769 53 G HN 0.777 nan 8.290 nan 0.000 0.547 54 D N 0.549 120.971 120.400 0.037 0.000 2.117 54 D HA -0.056 4.586 4.640 0.003 0.000 0.197 54 D C 2.509 178.858 176.300 0.081 0.000 0.987 54 D CA 0.468 54.499 54.000 0.050 0.000 0.829 54 D CB -0.129 40.678 40.800 0.012 0.000 0.961 54 D HN 0.367 nan 8.370 nan 0.000 0.460 55 I N 0.753 121.362 120.570 0.066 0.000 2.315 55 I HA -0.214 3.958 4.170 0.003 0.000 0.248 55 I C 2.243 178.416 176.117 0.094 0.000 1.117 55 I CA 0.923 62.278 61.300 0.092 0.000 1.404 55 I CB -0.010 38.046 38.000 0.094 0.000 1.071 55 I HN -0.065 nan 8.210 nan 0.000 0.419 56 K N 0.931 121.372 120.400 0.068 0.000 2.032 56 K HA -0.177 4.145 4.320 0.003 0.000 0.209 56 K C 2.277 178.916 176.600 0.065 0.000 1.048 56 K CA 1.650 57.970 56.287 0.055 0.000 0.927 56 K CB -0.321 32.202 32.500 0.038 0.000 0.712 56 K HN 0.300 nan 8.250 nan 0.000 0.441 57 A N 0.908 123.777 122.820 0.081 0.000 1.902 57 A HA -0.230 4.092 4.320 0.003 0.000 0.217 57 A C 1.964 179.617 177.584 0.115 0.000 1.181 57 A CA 1.849 53.939 52.037 0.089 0.000 0.623 57 A CB -0.765 18.294 19.000 0.098 0.000 0.818 57 A HN 0.372 nan 8.150 nan 0.000 0.443 58 H N -0.560 118.556 119.070 0.077 0.000 2.389 58 H HA 0.022 4.580 4.556 0.003 0.000 0.299 58 H C 2.184 177.561 175.328 0.082 0.000 1.081 58 H CA 1.630 57.742 56.048 0.106 0.000 1.345 58 H CB -0.425 29.413 29.762 0.126 0.000 1.393 58 H HN 0.373 nan 8.280 nan 0.000 0.520 59 G N 0.415 109.262 108.800 0.078 0.000 2.442 59 G HA2 -0.345 3.617 3.960 0.003 0.000 0.219 59 G HA3 -0.345 3.617 3.960 0.003 0.000 0.219 59 G C 1.681 176.589 174.900 0.013 0.000 1.141 59 G CA 0.910 46.029 45.100 0.032 0.000 0.763 59 G HN 0.463 nan 8.290 nan 0.000 0.554 60 K N 0.662 121.071 120.400 0.014 0.000 2.026 60 K HA -0.096 4.226 4.320 0.003 0.000 0.208 60 K C 2.448 179.054 176.600 0.010 0.000 1.048 60 K CA 1.455 57.752 56.287 0.016 0.000 0.929 60 K CB -0.210 32.300 32.500 0.018 0.000 0.713 60 K HN 0.237 nan 8.250 nan 0.000 0.439 61 K N 0.269 120.646 120.400 -0.039 0.000 2.032 61 K HA -0.134 4.188 4.320 0.003 0.000 0.209 61 K C 2.067 178.641 176.600 -0.043 0.000 1.048 61 K CA 1.763 58.015 56.287 -0.058 0.000 0.927 61 K CB -0.160 32.255 32.500 -0.141 0.000 0.712 61 K HN 0.004 nan 8.250 nan 0.000 0.441 62 V N 1.320 121.174 119.914 -0.100 0.000 2.358 62 V HA -0.240 3.881 4.120 0.003 0.000 0.246 62 V C 2.374 178.531 176.094 0.106 0.000 1.047 62 V CA 1.982 64.277 62.300 -0.009 0.000 1.035 62 V CB -0.739 31.071 31.823 -0.021 0.000 0.658 62 V HN 0.373 nan 8.190 nan 0.000 0.452 63 A N 0.034 122.940 122.820 0.144 0.000 1.908 63 A HA -0.272 4.050 4.320 0.003 0.000 0.218 63 A C 1.976 179.748 177.584 0.314 0.000 1.181 63 A CA 2.171 54.386 52.037 0.296 0.000 0.627 63 A CB -0.642 18.484 19.000 0.210 0.000 0.818 63 A HN 0.538 nan 8.150 nan 0.000 0.445 64 D N -0.156 120.355 120.400 0.185 0.000 2.178 64 D HA 0.016 4.658 4.640 0.003 0.000 0.202 64 D C 2.184 178.581 176.300 0.163 0.000 0.974 64 D CA 1.345 55.448 54.000 0.171 0.000 0.841 64 D CB -0.355 40.508 40.800 0.106 0.000 0.953 64 D HN 0.434 nan 8.370 nan 0.000 0.478 65 A N 0.530 123.428 122.820 0.131 0.000 1.898 65 A HA -0.077 4.245 4.320 0.003 0.000 0.216 65 A C 2.325 179.976 177.584 0.111 0.000 1.181 65 A CA 0.710 52.811 52.037 0.108 0.000 0.620 65 A CB -0.700 18.352 19.000 0.087 0.000 0.819 65 A HN 0.195 nan 8.150 nan 0.000 0.442 66 L N -0.659 120.642 121.223 0.130 0.000 2.131 66 L HA -0.161 4.181 4.340 0.003 0.000 0.210 66 L C 2.731 179.576 176.870 -0.042 0.000 1.092 66 L CA 1.645 56.518 54.840 0.055 0.000 0.759 66 L CB -0.808 41.265 42.059 0.024 0.000 0.903 66 L HN 0.333 nan 8.230 nan 0.000 0.435 67 T N -1.209 113.446 114.554 0.168 0.000 2.746 67 T HA -0.182 4.170 4.350 0.003 0.000 0.267 67 T C 1.907 176.690 174.700 0.139 0.000 1.039 67 T CA 1.902 64.139 62.100 0.229 0.000 1.142 67 T CB -0.238 68.876 68.868 0.409 0.000 0.866 67 T HN 0.348 nan 8.240 nan 0.000 0.444 68 T N 1.954 116.606 114.554 0.163 0.000 2.720 68 T HA -0.095 4.257 4.350 0.003 0.000 0.268 68 T C 2.340 177.196 174.700 0.259 0.000 1.037 68 T CA 1.280 63.510 62.100 0.216 0.000 1.144 68 T CB -0.522 68.430 68.868 0.140 0.000 0.864 68 T HN 0.445 nan 8.240 nan 0.000 0.444 69 A N 0.851 123.771 122.820 0.167 0.000 1.898 69 A HA -0.024 4.298 4.320 0.003 0.000 0.216 69 A C 2.569 180.262 177.584 0.181 0.000 1.181 69 A CA 1.249 53.411 52.037 0.208 0.000 0.620 69 A CB -0.937 18.194 19.000 0.218 0.000 0.819 69 A HN 0.362 nan 8.150 nan 0.000 0.442 70 V N -0.057 119.852 119.914 -0.008 0.000 2.490 70 V HA -0.171 3.951 4.120 0.003 0.000 0.250 70 V C 2.554 178.583 176.094 -0.108 0.000 1.061 70 V CA 1.816 63.971 62.300 -0.243 0.000 1.064 70 V CB -1.180 30.348 31.823 -0.491 0.000 0.670 70 V HN 0.625 nan 8.190 nan 0.000 0.461 71 G N -1.841 106.937 108.800 -0.038 0.000 2.920 71 G HA2 -0.072 3.890 3.960 0.003 0.000 0.208 71 G HA3 -0.072 3.890 3.960 0.003 0.000 0.208 71 G C 0.767 175.432 174.900 -0.391 0.000 1.159 71 G CA 0.143 45.143 45.100 -0.168 0.000 0.784 71 G HN 0.656 nan 8.290 nan 0.000 0.535 72 H N -0.234 118.842 119.070 0.009 0.000 2.790 72 H HA 0.212 4.769 4.556 0.003 0.000 0.232 72 H C 1.188 176.528 175.328 0.019 0.000 1.313 72 H CA -0.347 55.711 56.048 0.016 0.000 1.011 72 H CB 0.245 30.023 29.762 0.027 0.000 2.105 72 H HN 0.175 nan 8.280 nan 0.000 0.580 73 L N -0.116 121.147 121.223 0.065 0.000 2.265 73 L HA -0.131 4.211 4.340 0.003 0.000 0.215 73 L C 1.312 178.208 176.870 0.043 0.000 1.117 73 L CA 1.104 55.977 54.840 0.055 0.000 0.782 73 L CB 0.052 42.109 42.059 -0.004 0.000 0.914 73 L HN 0.124 nan 8.230 nan 0.000 0.441 74 D N -1.021 119.401 120.400 0.036 0.000 2.348 74 D HA -0.044 4.598 4.640 0.003 0.000 0.211 74 D C 0.394 176.712 176.300 0.030 0.000 0.998 74 D CA 0.839 54.853 54.000 0.024 0.000 0.873 74 D CB 0.208 41.017 40.800 0.015 0.000 0.925 74 D HN 0.125 nan 8.370 nan 0.000 0.524 75 D N -0.110 120.324 120.400 0.057 0.000 2.978 75 D HA 0.104 4.746 4.640 0.003 0.000 0.268 75 D C 1.090 177.414 176.300 0.040 0.000 1.252 75 D CA -0.179 53.844 54.000 0.039 0.000 0.771 75 D CB -0.044 40.782 40.800 0.044 0.000 1.361 75 D HN -0.091 nan 8.370 nan 0.000 0.558 76 L N 0.999 122.235 121.223 0.022 0.000 2.083 76 L HA 0.002 4.344 4.340 0.003 0.000 0.209 76 L C -0.664 176.197 176.870 -0.016 0.000 1.083 76 L CA 1.101 55.949 54.840 0.013 0.000 0.752 76 L CB -1.040 41.018 42.059 -0.001 0.000 0.899 76 L HN 0.237 nan 8.230 nan 0.000 0.433 77 P HA -0.120 nan 4.420 nan 0.000 0.216 77 P C 1.617 178.973 177.300 0.092 0.000 1.153 77 P CA 1.371 64.409 63.100 -0.104 0.000 0.848 77 P CB -0.021 31.465 31.700 -0.356 0.000 0.787 78 T N -0.579 113.998 114.554 0.040 0.000 2.737 78 T HA -0.099 4.253 4.350 0.003 0.000 0.265 78 T C 1.904 176.596 174.700 -0.013 0.000 1.038 78 T CA 1.633 63.759 62.100 0.044 0.000 1.144 78 T CB -0.936 67.942 68.868 0.018 0.000 0.866 78 T HN 0.029 nan 8.240 nan 0.000 0.434 79 A N 0.927 123.695 122.820 -0.087 0.000 1.969 79 A HA 0.130 4.452 4.320 0.003 0.000 0.218 79 A C 1.909 179.436 177.584 -0.094 0.000 1.169 79 A CA 1.008 52.910 52.037 -0.225 0.000 0.635 79 A CB -0.504 18.248 19.000 -0.413 0.000 0.810 79 A HN 0.506 nan 8.150 nan 0.000 0.445 80 L N -0.800 120.423 121.223 0.000 0.000 2.769 80 L HA 0.131 4.473 4.340 0.003 0.000 0.240 80 L C 2.126 179.049 176.870 0.088 0.000 1.163 80 L CA 0.319 55.185 54.840 0.044 0.000 0.962 80 L CB 0.066 42.153 42.059 0.048 0.000 1.258 80 L HN 0.390 nan 8.230 nan 0.000 0.513 81 S N 0.794 116.544 115.700 0.083 0.000 2.365 81 S HA -0.227 4.245 4.470 0.003 0.000 0.225 81 S C 2.254 176.822 174.600 -0.054 0.000 1.039 81 S CA 2.594 60.804 58.200 0.018 0.000 1.033 81 S CB -0.091 63.106 63.200 -0.006 0.000 0.887 81 S HN 0.665 nan 8.310 nan 0.000 0.447 82 T N 0.301 114.841 114.554 -0.023 0.000 2.833 82 T HA 0.028 4.380 4.350 0.003 0.000 0.269 82 T C 1.837 176.555 174.700 0.029 0.000 1.054 82 T CA 1.291 63.378 62.100 -0.023 0.000 1.135 82 T CB -0.602 68.259 68.868 -0.011 0.000 0.869 82 T HN 0.406 nan 8.240 nan 0.000 0.466 83 L N 1.161 122.432 121.223 0.080 0.000 2.156 83 L HA 0.017 4.359 4.340 0.003 0.000 0.208 83 L C 3.187 180.205 176.870 0.248 0.000 1.095 83 L CA 1.093 56.045 54.840 0.186 0.000 0.770 83 L CB -0.617 41.551 42.059 0.181 0.000 0.914 83 L HN 0.389 nan 8.230 nan 0.000 0.439 84 S N -0.029 115.754 115.700 0.139 0.000 2.368 84 S HA -0.210 4.262 4.470 0.003 0.000 0.225 84 S C 1.635 176.344 174.600 0.182 0.000 1.030 84 S CA 1.590 59.875 58.200 0.143 0.000 0.999 84 S CB -0.181 63.069 63.200 0.084 0.000 0.844 84 S HN 0.385 nan 8.310 nan 0.000 0.459 85 D N 0.919 121.356 120.400 0.061 0.000 2.116 85 D HA -0.093 4.549 4.640 0.003 0.000 0.193 85 D C 2.110 178.474 176.300 0.108 0.000 0.998 85 D CA 1.363 55.376 54.000 0.021 0.000 0.836 85 D CB -0.726 39.965 40.800 -0.181 0.000 0.951 85 D HN 0.334 nan 8.370 nan 0.000 0.449 86 V N 0.338 120.297 119.914 0.075 0.000 2.295 86 V HA -0.243 3.879 4.120 0.003 0.000 0.246 86 V C 1.971 178.046 176.094 -0.033 0.000 1.049 86 V CA 1.867 64.161 62.300 -0.011 0.000 1.024 86 V CB -0.508 31.268 31.823 -0.077 0.000 0.648 86 V HN 0.254 nan 8.190 nan 0.000 0.447 87 H N -0.844 118.290 119.070 0.107 0.000 2.497 87 H HA 0.320 4.878 4.556 0.003 0.000 0.282 87 H C 2.037 177.419 175.328 0.090 0.000 1.003 87 H CA 1.118 57.240 56.048 0.124 0.000 1.307 87 H CB -0.010 29.889 29.762 0.229 0.000 1.437 87 H HN 0.434 nan 8.280 nan 0.000 0.544 88 A N -0.175 122.749 122.820 0.173 0.000 1.887 88 A HA -0.001 4.321 4.320 0.003 0.000 0.210 88 A C 1.524 179.067 177.584 -0.069 0.000 1.221 88 A CA 0.757 52.801 52.037 0.012 0.000 0.635 88 A CB -0.294 18.653 19.000 -0.089 0.000 0.881 88 A HN 0.347 nan 8.150 nan 0.000 0.456 89 H N -0.306 118.767 119.070 0.005 0.000 2.317 89 H HA 0.065 4.623 4.556 0.003 0.000 0.304 89 H C 2.054 177.376 175.328 -0.011 0.000 1.067 89 H CA 1.762 57.803 56.048 -0.011 0.000 1.352 89 H CB 0.022 29.765 29.762 -0.032 0.000 1.398 89 H HN 0.475 nan 8.280 nan 0.000 0.510 90 K N 0.643 121.113 120.400 0.117 0.000 2.021 90 K HA 0.010 4.332 4.320 0.003 0.000 0.205 90 K C 1.588 178.197 176.600 0.015 0.000 1.047 90 K CA 0.969 57.279 56.287 0.038 0.000 0.943 90 K CB 0.045 32.543 32.500 -0.003 0.000 0.725 90 K HN 0.178 nan 8.250 nan 0.000 0.439 91 L N 0.295 121.525 121.223 0.012 0.000 2.477 91 L HA 0.198 4.540 4.340 0.003 0.000 0.220 91 L C 0.234 177.169 176.870 0.109 0.000 1.106 91 L CA -0.005 54.855 54.840 0.033 0.000 0.851 91 L CB -0.024 42.025 42.059 -0.017 0.000 0.994 91 L HN 0.184 nan 8.230 nan 0.000 0.462 92 R N 0.087 120.639 120.500 0.087 0.000 3.333 92 R HA -0.131 4.211 4.340 0.003 0.000 0.256 92 R C -0.507 175.893 176.300 0.168 0.000 1.010 92 R CA -0.110 56.046 56.100 0.094 0.000 0.680 92 R CB -2.200 28.140 30.300 0.066 0.000 1.102 92 R HN 0.062 nan 8.270 nan 0.000 0.440 93 V N 1.176 121.184 119.914 0.157 0.000 2.521 93 V HA -0.006 4.116 4.120 0.003 0.000 0.286 93 V C 1.140 177.322 176.094 0.146 0.000 1.034 93 V CA -0.124 62.227 62.300 0.085 0.000 1.045 93 V CB 1.064 32.858 31.823 -0.048 0.000 0.974 93 V HN 0.195 nan 8.190 nan 0.000 0.480 94 D N 6.853 127.352 120.400 0.165 0.000 2.458 94 D HA 0.067 4.709 4.640 0.003 0.000 0.243 94 D C -1.562 174.799 176.300 0.101 0.000 1.146 94 D CA -1.461 52.607 54.000 0.114 0.000 0.877 94 D CB 1.941 42.814 40.800 0.122 0.000 1.176 94 D HN 0.247 nan 8.370 nan 0.000 0.461 95 P HA -0.148 nan 4.420 nan 0.000 0.221 95 P C 1.525 178.816 177.300 -0.015 0.000 1.145 95 P CA 0.306 63.445 63.100 0.065 0.000 0.795 95 P CB 0.286 31.954 31.700 -0.053 0.000 0.775 96 V N -0.118 119.706 119.914 -0.149 0.000 2.469 96 V HA -0.298 3.824 4.120 0.003 0.000 0.251 96 V C 1.616 177.265 176.094 -0.742 0.000 1.064 96 V CA 2.180 64.213 62.300 -0.446 0.000 1.066 96 V CB -1.176 30.375 31.823 -0.455 0.000 0.667 96 V HN 0.131 nan 8.190 nan 0.000 0.461 97 N N -0.463 118.013 118.700 -0.373 0.000 2.223 97 N HA -0.124 4.618 4.740 0.003 0.000 0.185 97 N C 1.568 176.890 175.510 -0.314 0.000 1.016 97 N CA 1.695 54.568 53.050 -0.295 0.000 0.863 97 N CB -0.312 38.053 38.487 -0.203 0.000 0.983 97 N HN 0.539 nan 8.380 nan 0.000 0.429 98 F N 1.378 121.185 119.950 -0.239 0.000 2.186 98 F HA -0.016 4.512 4.527 0.003 0.000 0.299 98 F C 2.059 177.746 175.800 -0.188 0.000 1.090 98 F CA 0.946 58.835 58.000 -0.185 0.000 1.307 98 F CB -0.144 38.756 39.000 -0.167 0.000 1.019 98 F HN -0.074 nan 8.300 nan 0.000 0.489 99 K N -0.465 119.874 120.400 -0.101 0.000 2.063 99 K HA -0.183 4.139 4.320 0.003 0.000 0.208 99 K C 1.926 178.464 176.600 -0.104 0.000 1.048 99 K CA 1.520 57.724 56.287 -0.138 0.000 0.928 99 K CB -0.484 31.866 32.500 -0.250 0.000 0.713 99 K HN 0.137 nan 8.250 nan 0.000 0.442 100 F N 0.976 120.749 119.950 -0.295 0.000 2.102 100 F HA -0.155 4.374 4.527 0.003 0.000 0.298 100 F C 2.254 177.925 175.800 -0.215 0.000 1.105 100 F CA 0.569 58.243 58.000 -0.543 0.000 1.239 100 F CB -1.096 37.451 39.000 -0.755 0.000 0.991 100 F HN -0.037 nan 8.300 nan 0.000 0.474 101 L N 0.758 121.976 121.223 -0.008 0.000 2.017 101 L HA -0.194 4.148 4.340 0.003 0.000 0.208 101 L C 2.051 178.853 176.870 -0.113 0.000 1.073 101 L CA 1.793 56.578 54.840 -0.092 0.000 0.745 101 L CB -1.132 40.807 42.059 -0.201 0.000 0.894 101 L HN -0.009 nan 8.230 nan 0.000 0.432 102 N N -0.909 117.739 118.700 -0.086 0.000 2.104 102 N HA -0.253 4.489 4.740 0.003 0.000 0.190 102 N C 1.925 177.463 175.510 0.046 0.000 1.024 102 N CA 1.647 54.629 53.050 -0.113 0.000 0.853 102 N CB -0.576 37.949 38.487 0.064 0.000 1.008 102 N HN 0.610 nan 8.380 nan 0.000 0.424 103 H N 0.227 119.328 119.070 0.050 0.000 2.353 103 H HA 0.026 4.584 4.556 0.003 0.000 0.300 103 H C 1.886 177.264 175.328 0.084 0.000 1.090 103 H CA 1.722 57.839 56.048 0.114 0.000 1.327 103 H CB -0.470 29.382 29.762 0.151 0.000 1.383 103 H HN 0.157 nan 8.280 nan 0.000 0.508 104 C N 0.112 119.394 119.300 -0.029 0.000 2.435 104 C HA -0.038 4.424 4.460 0.003 0.000 0.279 104 C C 2.927 177.826 174.990 -0.151 0.000 1.321 104 C CA 0.733 59.684 59.018 -0.112 0.000 1.752 104 C CB -1.109 26.631 27.740 0.001 0.000 1.959 104 C HN 0.555 nan 8.230 nan 0.000 0.500 105 L N 0.161 121.292 121.223 -0.155 0.000 2.046 105 L HA -0.155 4.187 4.340 0.003 0.000 0.208 105 L C 2.519 179.367 176.870 -0.037 0.000 1.077 105 L CA 1.408 56.163 54.840 -0.140 0.000 0.747 105 L CB -0.583 41.240 42.059 -0.394 0.000 0.896 105 L HN 0.360 nan 8.230 nan 0.000 0.432 106 L N -1.100 120.132 121.223 0.015 0.000 2.046 106 L HA -0.184 4.158 4.340 0.003 0.000 0.208 106 L C 2.533 179.212 176.870 -0.319 0.000 1.077 106 L CA 0.750 55.597 54.840 0.012 0.000 0.747 106 L CB -0.543 41.619 42.059 0.171 0.000 0.896 106 L HN 0.050 nan 8.230 nan 0.000 0.432 107 V N -0.444 119.276 119.914 -0.323 0.000 2.332 107 V HA -0.306 3.816 4.120 0.003 0.000 0.248 107 V C 2.563 178.463 176.094 -0.324 0.000 1.055 107 V CA 2.412 64.507 62.300 -0.341 0.000 1.038 107 V CB -0.820 30.803 31.823 -0.334 0.000 0.651 107 V HN 0.494 nan 8.190 nan 0.000 0.450 108 T N 0.512 114.914 114.554 -0.252 0.000 2.708 108 T HA -0.138 4.214 4.350 0.003 0.000 0.266 108 T C 1.870 176.397 174.700 -0.288 0.000 1.037 108 T CA 1.600 63.578 62.100 -0.205 0.000 1.146 108 T CB -0.305 68.489 68.868 -0.124 0.000 0.865 108 T HN 0.316 nan 8.240 nan 0.000 0.435 109 L N 0.756 121.769 121.223 -0.350 0.000 2.083 109 L HA -0.060 4.282 4.340 0.003 0.000 0.209 109 L C 3.100 179.537 176.870 -0.721 0.000 1.083 109 L CA 1.155 55.737 54.840 -0.430 0.000 0.752 109 L CB -0.782 41.143 42.059 -0.224 0.000 0.899 109 L HN 0.245 nan 8.230 nan 0.000 0.433 110 A N 0.276 122.442 122.820 -1.090 0.000 1.908 110 A HA -0.180 4.142 4.320 0.003 0.000 0.218 110 A C 2.550 179.893 177.584 -0.402 0.000 1.181 110 A CA 1.820 53.331 52.037 -0.876 0.000 0.627 110 A CB -0.635 17.975 19.000 -0.650 0.000 0.818 110 A HN 0.407 nan 8.150 nan 0.000 0.445 111 A N -1.422 121.163 122.820 -0.391 0.000 1.898 111 A HA -0.163 4.159 4.320 0.003 0.000 0.216 111 A C 2.075 179.400 177.584 -0.431 0.000 1.181 111 A CA 1.534 53.345 52.037 -0.377 0.000 0.620 111 A CB -0.775 17.970 19.000 -0.425 0.000 0.819 111 A HN 0.682 nan 8.150 nan 0.000 0.442 112 H N -1.763 117.089 119.070 -0.364 0.000 2.497 112 H HA 0.117 4.675 4.556 0.003 0.000 0.282 112 H C 1.380 176.591 175.328 -0.194 0.000 1.003 112 H CA 1.102 56.946 56.048 -0.339 0.000 1.307 112 H CB 0.242 29.592 29.762 -0.687 0.000 1.437 112 H HN 0.351 nan 8.280 nan 0.000 0.544 113 L N -0.374 120.812 121.223 -0.061 0.000 2.416 113 L HA 0.154 4.496 4.340 0.003 0.000 0.216 113 L C 1.792 178.690 176.870 0.047 0.000 1.098 113 L CA 1.012 55.872 54.840 0.033 0.000 0.840 113 L CB -0.429 41.698 42.059 0.114 0.000 0.981 113 L HN 0.362 nan 8.230 nan 0.000 0.462 114 G N 0.370 109.174 108.800 0.006 0.000 2.651 114 G HA2 -0.426 3.536 3.960 0.003 0.000 0.315 114 G HA3 -0.426 3.536 3.960 0.003 0.000 0.315 114 G C 1.252 176.213 174.900 0.101 0.000 1.258 114 G CA 1.092 46.210 45.100 0.030 0.000 1.002 114 G HN 0.512 nan 8.290 nan 0.000 0.551 115 A N -0.844 122.020 122.820 0.074 0.000 2.032 115 A HA -0.016 4.306 4.320 0.003 0.000 0.221 115 A C 1.952 179.592 177.584 0.094 0.000 1.165 115 A CA 2.620 54.704 52.037 0.078 0.000 0.645 115 A CB -0.559 18.470 19.000 0.049 0.000 0.807 115 A HN 0.646 nan 8.150 nan 0.000 0.453 116 D N -1.562 118.900 120.400 0.104 0.000 2.310 116 D HA -0.045 4.597 4.640 0.003 0.000 0.212 116 D C 0.320 176.720 176.300 0.167 0.000 0.965 116 D CA 0.514 54.580 54.000 0.110 0.000 0.879 116 D CB -0.254 40.606 40.800 0.101 0.000 0.921 116 D HN 0.446 nan 8.370 nan 0.000 0.510 117 F N 2.456 122.426 119.950 0.034 0.000 2.605 117 F HA 0.131 4.659 4.527 0.003 0.000 0.352 117 F C 0.706 176.545 175.800 0.065 0.000 1.236 117 F CA -0.757 57.271 58.000 0.047 0.000 1.267 117 F CB -0.566 38.447 39.000 0.022 0.000 1.632 117 F HN -0.279 nan 8.300 nan 0.000 0.639 118 T N 2.139 116.638 114.554 -0.092 0.000 2.813 118 T HA 0.229 4.581 4.350 0.003 0.000 0.297 118 T C -1.645 172.945 174.700 -0.183 0.000 1.036 118 T CA -1.462 60.584 62.100 -0.089 0.000 1.044 118 T CB 1.173 70.011 68.868 -0.050 0.000 0.993 118 T HN 0.194 nan 8.240 nan 0.000 0.535 119 P HA -0.055 nan 4.420 nan 0.000 0.216 119 P C 1.795 179.008 177.300 -0.144 0.000 1.150 119 P CA 0.979 64.018 63.100 -0.101 0.000 0.837 119 P CB -0.088 31.578 31.700 -0.057 0.000 0.786 120 S N -0.897 114.737 115.700 -0.111 0.000 2.368 120 S HA -0.094 4.378 4.470 0.003 0.000 0.224 120 S C 1.879 176.411 174.600 -0.112 0.000 1.029 120 S CA 0.990 59.131 58.200 -0.098 0.000 0.988 120 S CB -0.996 62.164 63.200 -0.066 0.000 0.838 120 S HN 0.113 nan 8.310 nan 0.000 0.462 121 I N 0.774 121.261 120.570 -0.139 0.000 2.226 121 I HA -0.227 3.945 4.170 0.003 0.000 0.245 121 I C 2.426 178.427 176.117 -0.193 0.000 1.100 121 I CA 1.411 62.626 61.300 -0.143 0.000 1.374 121 I CB -0.398 37.532 38.000 -0.117 0.000 1.057 121 I HN 0.465 nan 8.210 nan 0.000 0.413 122 H N 0.937 119.676 119.070 -0.552 0.000 2.319 122 H HA -0.204 4.354 4.556 0.003 0.000 0.299 122 H C 2.312 177.545 175.328 -0.159 0.000 1.092 122 H CA 1.352 57.068 56.048 -0.553 0.000 1.302 122 H CB 0.193 29.520 29.762 -0.726 0.000 1.373 122 H HN 0.343 nan 8.280 nan 0.000 0.497 123 A N 0.278 123.020 122.820 -0.129 0.000 1.902 123 A HA -0.172 4.149 4.320 0.003 0.000 0.217 123 A C 2.606 180.171 177.584 -0.032 0.000 1.181 123 A CA 1.834 53.800 52.037 -0.118 0.000 0.623 123 A CB -0.771 18.146 19.000 -0.139 0.000 0.818 123 A HN 0.513 nan 8.150 nan 0.000 0.443 124 S N -0.206 115.469 115.700 -0.042 0.000 2.368 124 S HA -0.056 4.416 4.470 0.003 0.000 0.224 124 S C 1.809 176.395 174.600 -0.024 0.000 1.029 124 S CA 1.378 59.557 58.200 -0.036 0.000 0.988 124 S CB -0.426 62.739 63.200 -0.058 0.000 0.838 124 S HN 0.499 nan 8.310 nan 0.000 0.462 125 L N 1.123 122.329 121.223 -0.027 0.000 2.093 125 L HA -0.143 4.199 4.340 0.003 0.000 0.208 125 L C 2.330 179.141 176.870 -0.098 0.000 1.085 125 L CA 1.374 56.143 54.840 -0.118 0.000 0.755 125 L CB -0.535 41.507 42.059 -0.029 0.000 0.904 125 L HN 0.286 nan 8.230 nan 0.000 0.435 126 D N 0.129 120.609 120.400 0.133 0.000 2.117 126 D HA -0.197 4.445 4.640 0.003 0.000 0.197 126 D C 2.165 178.538 176.300 0.121 0.000 0.987 126 D CA 1.316 55.447 54.000 0.219 0.000 0.829 126 D CB 0.195 41.140 40.800 0.243 0.000 0.961 126 D HN 0.124 nan 8.370 nan 0.000 0.460 127 K N -0.746 119.692 120.400 0.064 0.000 2.057 127 K HA -0.121 4.201 4.320 0.003 0.000 0.207 127 K C 2.035 178.665 176.600 0.049 0.000 1.049 127 K CA 0.971 57.284 56.287 0.044 0.000 0.931 127 K CB -0.356 32.159 32.500 0.025 0.000 0.714 127 K HN 0.205 nan 8.250 nan 0.000 0.440 128 F N 1.329 121.197 119.950 -0.137 0.000 2.069 128 F HA -0.213 4.315 4.527 0.003 0.000 0.298 128 F C 1.744 177.497 175.800 -0.077 0.000 1.113 128 F CA 1.420 59.312 58.000 -0.181 0.000 1.214 128 F CB -0.369 38.428 39.000 -0.338 0.000 0.978 128 F HN -0.131 nan 8.300 nan 0.000 0.474 129 F N 0.886 120.701 119.950 -0.225 0.000 2.171 129 F HA -0.053 4.476 4.527 0.003 0.000 0.300 129 F C 2.664 178.334 175.800 -0.216 0.000 1.090 129 F CA 0.911 58.719 58.000 -0.320 0.000 1.293 129 F CB -1.778 37.188 39.000 -0.058 0.000 1.013 129 F HN 0.114 nan 8.300 nan 0.000 0.486 130 A N -0.726 122.133 122.820 0.064 0.000 1.933 130 A HA -0.153 4.169 4.320 0.003 0.000 0.218 130 A C 2.464 180.002 177.584 -0.078 0.000 1.175 130 A CA 1.958 53.996 52.037 0.002 0.000 0.628 130 A CB -1.062 17.949 19.000 0.019 0.000 0.814 130 A HN 0.307 nan 8.150 nan 0.000 0.444 131 S N -0.481 115.161 115.700 -0.097 0.000 2.368 131 S HA -0.125 4.347 4.470 0.003 0.000 0.225 131 S C 1.917 176.417 174.600 -0.167 0.000 1.030 131 S CA 1.393 59.525 58.200 -0.114 0.000 0.999 131 S CB -0.439 62.718 63.200 -0.071 0.000 0.844 131 S HN 0.347 nan 8.310 nan 0.000 0.459 132 V N 1.691 121.457 119.914 -0.246 0.000 2.287 132 V HA -0.181 3.941 4.120 0.003 0.000 0.248 132 V C 2.420 178.377 176.094 -0.229 0.000 1.053 132 V CA 1.979 64.132 62.300 -0.244 0.000 1.027 132 V CB -0.943 30.676 31.823 -0.340 0.000 0.646 132 V HN 0.428 nan 8.190 nan 0.000 0.447 133 S N -0.431 115.129 115.700 -0.232 0.000 2.368 133 S HA -0.221 4.251 4.470 0.003 0.000 0.225 133 S C 2.078 176.386 174.600 -0.486 0.000 1.030 133 S CA 1.969 59.897 58.200 -0.453 0.000 0.999 133 S CB -0.497 62.537 63.200 -0.277 0.000 0.844 133 S HN 0.681 nan 8.310 nan 0.000 0.459 134 T N 2.138 116.522 114.554 -0.283 0.000 2.720 134 T HA -0.080 4.272 4.350 0.003 0.000 0.268 134 T C 1.917 176.497 174.700 -0.200 0.000 1.037 134 T CA 1.317 63.283 62.100 -0.222 0.000 1.144 134 T CB -0.412 68.365 68.868 -0.152 0.000 0.864 134 T HN 0.195 nan 8.240 nan 0.000 0.444 135 V N 1.451 121.258 119.914 -0.179 0.000 2.307 135 V HA -0.058 4.064 4.120 0.003 0.000 0.245 135 V C 2.424 178.496 176.094 -0.036 0.000 1.045 135 V CA 1.351 63.593 62.300 -0.096 0.000 1.024 135 V CB -0.608 31.169 31.823 -0.077 0.000 0.651 135 V HN 0.462 nan 8.190 nan 0.000 0.449 136 L N 0.766 121.879 121.223 -0.182 0.000 2.362 136 L HA -0.086 4.255 4.340 0.003 0.000 0.219 136 L C 2.246 179.000 176.870 -0.193 0.000 1.134 136 L CA 1.782 56.517 54.840 -0.175 0.000 0.807 136 L CB -0.839 41.037 42.059 -0.304 0.000 0.927 136 L HN 0.598 nan 8.230 nan 0.000 0.447 137 T N -5.738 108.630 114.554 -0.309 0.000 3.069 137 T HA 0.162 4.513 4.350 0.003 0.000 0.252 137 T C 0.752 175.389 174.700 -0.106 0.000 1.053 137 T CA -0.288 61.671 62.100 -0.235 0.000 0.964 137 T CB 0.279 68.935 68.868 -0.355 0.000 1.005 137 T HN -0.020 nan 8.240 nan 0.000 0.532 138 S N 1.541 117.229 115.700 -0.020 0.000 2.585 138 S HA 0.476 4.948 4.470 0.003 0.000 0.277 138 S C -0.253 174.423 174.600 0.126 0.000 1.241 138 S CA -0.796 57.448 58.200 0.072 0.000 1.041 138 S CB 1.103 64.388 63.200 0.143 0.000 0.987 138 S HN 0.349 nan 8.310 nan 0.000 0.512 139 K N 2.192 122.633 120.400 0.068 0.000 2.389 139 K HA 0.298 4.619 4.320 0.003 0.000 0.261 139 K C -0.477 176.241 176.600 0.197 0.000 1.014 139 K CA -0.312 55.996 56.287 0.035 0.000 0.920 139 K CB 0.695 33.067 32.500 -0.213 0.000 1.149 139 K HN 0.837 nan 8.250 nan 0.000 0.444 140 Y N -0.152 120.220 120.300 0.120 0.000 2.476 140 Y HA 0.384 4.936 4.550 0.003 0.000 0.274 140 Y C 0.416 176.348 175.900 0.052 0.000 1.120 140 Y CA -0.845 57.291 58.100 0.059 0.000 1.214 140 Y CB 0.654 39.128 38.460 0.024 0.000 1.285 140 Y HN 0.090 nan 8.280 nan 0.000 0.520 141 R N 0.000 120.336 120.500 -0.273 0.000 2.786 141 R HA 0.000 4.342 4.340 0.003 0.000 0.208 141 R CA 0.000 55.986 56.100 -0.191 0.000 0.921 141 R CB 0.000 30.198 30.300 -0.171 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535