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 2w72_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEAYE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGQGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA 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 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.826 31.823 0.004 0.000 1.184 2 L N 2.315 123.561 121.223 0.039 0.000 2.439 2 L HA 0.569 4.909 4.340 -0.000 0.000 0.261 2 L C 1.099 177.983 176.870 0.022 0.000 1.153 2 L CA 0.832 55.696 54.840 0.040 0.000 0.808 2 L CB 1.285 43.386 42.059 0.071 0.000 1.126 2 L HN 0.440 nan 8.230 nan 0.000 0.460 3 S N 1.155 116.865 115.700 0.017 0.000 2.576 3 S HA 0.149 4.619 4.470 -0.000 0.000 0.272 3 S C -1.849 172.753 174.600 0.004 0.000 1.352 3 S CA -0.918 57.286 58.200 0.008 0.000 1.021 3 S CB 0.472 63.675 63.200 0.005 0.000 0.887 3 S HN 0.453 nan 8.310 nan 0.000 0.542 4 P HA -0.061 nan 4.420 nan 0.000 0.216 4 P C 1.545 178.841 177.300 -0.006 0.000 1.150 4 P CA 1.903 65.001 63.100 -0.004 0.000 0.837 4 P CB -0.340 31.358 31.700 -0.004 0.000 0.786 5 A N 0.077 122.895 122.820 -0.004 0.000 1.902 5 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 5 A C 2.050 179.631 177.584 -0.006 0.000 1.181 5 A CA 1.997 54.031 52.037 -0.005 0.000 0.623 5 A CB -1.380 17.617 19.000 -0.005 0.000 0.818 5 A HN 0.086 nan 8.150 nan 0.000 0.443 6 D N -0.103 120.297 120.400 -0.000 0.000 2.117 6 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 6 D C 1.927 178.218 176.300 -0.014 0.000 0.987 6 D CA 1.393 55.396 54.000 0.005 0.000 0.829 6 D CB -0.275 40.541 40.800 0.026 0.000 0.961 6 D HN 0.500 nan 8.370 nan 0.000 0.460 7 K N 0.107 120.495 120.400 -0.019 0.000 2.057 7 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 7 K C 2.191 178.756 176.600 -0.059 0.000 1.049 7 K CA 1.231 57.488 56.287 -0.051 0.000 0.931 7 K CB -0.220 32.261 32.500 -0.032 0.000 0.714 7 K HN 0.063 nan 8.250 nan 0.000 0.440 8 T N 1.519 116.054 114.554 -0.032 0.000 2.708 8 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 8 T C 1.599 176.289 174.700 -0.016 0.000 1.037 8 T CA 1.349 63.435 62.100 -0.022 0.000 1.146 8 T CB -0.245 68.616 68.868 -0.012 0.000 0.865 8 T HN 0.195 nan 8.240 nan 0.000 0.435 9 N N 1.186 119.878 118.700 -0.013 0.000 2.120 9 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 9 N C 2.211 177.725 175.510 0.006 0.000 1.024 9 N CA 1.427 54.478 53.050 0.001 0.000 0.852 9 N CB -0.736 37.752 38.487 0.002 0.000 1.003 9 N HN 0.472 nan 8.380 nan 0.000 0.424 10 V N -0.661 119.225 119.914 -0.047 0.000 2.358 10 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 10 V C 1.999 178.059 176.094 -0.056 0.000 1.047 10 V CA 1.391 63.627 62.300 -0.107 0.000 1.035 10 V CB -0.612 30.968 31.823 -0.406 0.000 0.658 10 V HN 0.084 nan 8.190 nan 0.000 0.452 11 K N 1.125 121.480 120.400 -0.075 0.000 2.057 11 K HA -0.008 4.312 4.320 -0.000 0.000 0.207 11 K C 2.460 179.102 176.600 0.070 0.000 1.049 11 K CA 1.618 57.899 56.287 -0.009 0.000 0.931 11 K CB -0.563 31.915 32.500 -0.037 0.000 0.714 11 K HN 0.609 nan 8.250 nan 0.000 0.440 12 A N 1.462 124.312 122.820 0.051 0.000 1.873 12 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 12 A C 2.375 180.015 177.584 0.094 0.000 1.186 12 A CA 1.821 53.894 52.037 0.060 0.000 0.616 12 A CB -0.709 18.315 19.000 0.040 0.000 0.823 12 A HN 0.329 nan 8.150 nan 0.000 0.442 13 A N -1.608 121.286 122.820 0.124 0.000 1.902 13 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 13 A C 2.154 179.832 177.584 0.158 0.000 1.181 13 A CA 1.231 53.361 52.037 0.155 0.000 0.623 13 A CB -0.901 18.223 19.000 0.207 0.000 0.818 13 A HN 0.794 nan 8.150 nan 0.000 0.443 14 W N 0.410 121.712 121.300 0.004 0.000 2.335 14 W HA -0.172 4.486 4.660 -0.004 0.000 0.311 14 W C 2.314 178.838 176.519 0.008 0.000 1.213 14 W CA 1.536 58.883 57.345 0.005 0.000 1.274 14 W CB -0.463 28.967 29.460 -0.050 0.000 1.148 14 W HN 0.440 nan 8.180 nan 0.000 0.498 15 G N 0.466 109.367 108.800 0.168 0.000 2.442 15 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 15 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 15 G C 1.602 176.503 174.900 0.001 0.000 1.141 15 G CA 0.799 45.942 45.100 0.072 0.000 0.763 15 G HN 0.102 nan 8.290 nan 0.000 0.554 16 K N 0.236 120.643 120.400 0.012 0.000 2.057 16 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 16 K C 2.629 179.218 176.600 -0.017 0.000 1.050 16 K CA 0.755 57.049 56.287 0.012 0.000 0.935 16 K CB -0.666 31.862 32.500 0.048 0.000 0.715 16 K HN 0.268 nan 8.250 nan 0.000 0.439 17 V N 0.773 120.622 119.914 -0.108 0.000 2.287 17 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 17 V C 1.850 177.781 176.094 -0.273 0.000 1.053 17 V CA 1.900 64.080 62.300 -0.201 0.000 1.027 17 V CB -1.265 30.243 31.823 -0.525 0.000 0.646 17 V HN 0.649 nan 8.190 nan 0.000 0.447 18 G N 0.070 108.707 108.800 -0.272 0.000 2.651 18 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.315 18 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.315 18 G C 1.064 175.779 174.900 -0.309 0.000 1.258 18 G CA 0.723 45.686 45.100 -0.227 0.000 1.002 18 G HN 1.232 nan 8.290 nan 0.000 0.551 19 A N -0.880 121.703 122.820 -0.396 0.000 2.209 19 A HA 0.263 4.583 4.320 -0.000 0.000 0.212 19 A C 1.721 179.016 177.584 -0.483 0.000 1.158 19 A CA 1.894 53.699 52.037 -0.387 0.000 0.742 19 A CB -0.505 18.283 19.000 -0.354 0.000 0.790 19 A HN 0.795 nan 8.150 nan 0.000 0.472 20 H N -1.062 117.750 119.070 -0.430 0.000 2.547 20 H HA 0.290 4.845 4.556 -0.000 0.000 0.266 20 H C 2.211 177.024 175.328 -0.859 0.000 0.988 20 H CA 0.274 55.881 56.048 -0.735 0.000 1.147 20 H CB 0.198 29.266 29.762 -1.157 0.000 1.365 20 H HN 0.543 nan 8.280 nan 0.000 0.589 21 A N 0.795 123.333 122.820 -0.471 0.000 1.892 21 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 21 A C 2.654 180.156 177.584 -0.135 0.000 1.188 21 A CA 1.741 53.583 52.037 -0.326 0.000 0.631 21 A CB -1.226 17.677 19.000 -0.160 0.000 0.822 21 A HN 0.527 nan 8.150 nan 0.000 0.447 22 G N -0.674 108.071 108.800 -0.092 0.000 2.418 22 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 22 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 22 G C 1.402 176.301 174.900 -0.001 0.000 1.158 22 G CA 1.072 46.167 45.100 -0.009 0.000 0.771 22 G HN 0.656 nan 8.290 nan 0.000 0.545 23 E N -0.429 119.732 120.200 -0.065 0.000 2.085 23 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 23 E C 2.276 178.955 176.600 0.133 0.000 0.994 23 E CA 1.134 57.535 56.400 0.001 0.000 0.801 23 E CB -0.208 29.465 29.700 -0.044 0.000 0.743 23 E HN 0.490 nan 8.360 nan 0.000 0.453 24 Y N 0.155 120.393 120.300 -0.103 0.000 2.242 24 Y HA -0.009 4.542 4.550 0.002 0.000 0.291 24 Y C 2.511 178.404 175.900 -0.013 0.000 1.137 24 Y CA 0.983 59.011 58.100 -0.121 0.000 1.181 24 Y CB -1.209 37.127 38.460 -0.205 0.000 0.989 24 Y HN 0.085 nan 8.280 nan 0.000 0.527 25 G N -0.273 108.644 108.800 0.195 0.000 2.418 25 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 25 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 25 G C 1.963 177.009 174.900 0.244 0.000 1.158 25 G CA 1.178 46.411 45.100 0.221 0.000 0.771 25 G HN 0.444 nan 8.290 nan 0.000 0.545 26 A N 0.687 123.611 122.820 0.173 0.000 1.898 26 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 26 A C 2.149 179.815 177.584 0.137 0.000 1.181 26 A CA 1.978 54.103 52.037 0.147 0.000 0.620 26 A CB -0.478 18.567 19.000 0.075 0.000 0.819 26 A HN 0.474 nan 8.150 nan 0.000 0.442 27 E N -0.086 120.184 120.200 0.117 0.000 2.110 27 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 27 E C 2.082 178.705 176.600 0.038 0.000 0.988 27 E CA 1.014 57.467 56.400 0.087 0.000 0.804 27 E CB -0.247 29.513 29.700 0.100 0.000 0.745 27 E HN 0.541 nan 8.360 nan 0.000 0.458 28 A N 0.098 122.934 122.820 0.027 0.000 1.902 28 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 28 A C 1.882 179.352 177.584 -0.190 0.000 1.181 28 A CA 1.360 53.352 52.037 -0.075 0.000 0.623 28 A CB -0.906 18.051 19.000 -0.073 0.000 0.818 28 A HN 0.426 nan 8.150 nan 0.000 0.443 29 Y N -0.281 119.903 120.300 -0.192 0.000 2.145 29 Y HA -0.200 4.352 4.550 0.003 0.000 0.286 29 Y C 2.523 178.110 175.900 -0.523 0.000 1.145 29 Y CA 1.884 59.689 58.100 -0.491 0.000 1.148 29 Y CB -0.221 37.971 38.460 -0.448 0.000 0.981 29 Y HN 0.517 nan 8.280 nan 0.000 0.507 30 E N 0.385 120.586 120.200 0.001 0.000 2.058 30 E HA -0.264 4.085 4.350 -0.000 0.000 0.194 30 E C 2.231 178.862 176.600 0.051 0.000 0.997 30 E CA 1.399 57.868 56.400 0.116 0.000 0.801 30 E CB -0.061 29.727 29.700 0.146 0.000 0.746 30 E HN 0.410 nan 8.360 nan 0.000 0.450 31 R N -0.071 120.418 120.500 -0.019 0.000 2.081 31 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 31 R C 2.563 178.840 176.300 -0.039 0.000 1.131 31 R CA 1.748 57.825 56.100 -0.037 0.000 0.960 31 R CB -0.335 29.924 30.300 -0.067 0.000 0.856 31 R HN 0.349 nan 8.270 nan 0.000 0.436 32 M N -0.023 119.520 119.600 -0.094 0.000 2.117 32 M HA -0.149 4.330 4.480 -0.000 0.000 0.262 32 M C 1.309 177.671 176.300 0.104 0.000 1.065 32 M CA 1.719 57.026 55.300 0.012 0.000 1.114 32 M CB 0.011 32.478 32.600 -0.222 0.000 1.361 32 M HN 0.023 nan 8.290 nan 0.000 0.408 33 F N 0.653 120.670 119.950 0.112 0.000 2.171 33 F HA -0.143 4.385 4.527 0.002 0.000 0.300 33 F C 2.059 177.895 175.800 0.060 0.000 1.090 33 F CA 1.142 59.205 58.000 0.105 0.000 1.293 33 F CB -1.028 38.022 39.000 0.083 0.000 1.013 33 F HN 0.155 nan 8.300 nan 0.000 0.486 34 L N -1.576 119.759 121.223 0.185 0.000 2.095 34 L HA -0.129 4.211 4.340 -0.000 0.000 0.204 34 L C 2.429 179.268 176.870 -0.052 0.000 1.080 34 L CA 1.079 55.957 54.840 0.065 0.000 0.759 34 L CB -0.750 41.328 42.059 0.031 0.000 0.914 34 L HN -0.021 nan 8.230 nan 0.000 0.439 35 S N -0.785 114.805 115.700 -0.184 0.000 2.406 35 S HA 0.025 4.495 4.470 -0.000 0.000 0.228 35 S C 0.279 174.435 174.600 -0.741 0.000 1.020 35 S CA 0.864 58.735 58.200 -0.548 0.000 0.965 35 S CB 0.045 62.724 63.200 -0.867 0.000 0.798 35 S HN 0.185 nan 8.310 nan 0.000 0.488 36 F N 0.374 120.379 119.950 0.091 0.000 2.622 36 F HA 0.403 4.927 4.527 -0.005 0.000 0.338 36 F C -2.385 173.500 175.800 0.141 0.000 1.334 36 F CA -2.401 55.658 58.000 0.098 0.000 1.179 36 F CB 1.002 40.052 39.000 0.083 0.000 1.471 36 F HN -0.064 nan 8.300 nan 0.000 0.576 37 P HA -0.153 nan 4.420 nan 0.000 0.221 37 P C 1.804 179.228 177.300 0.207 0.000 1.145 37 P CA 1.584 64.802 63.100 0.196 0.000 0.795 37 P CB -0.028 31.741 31.700 0.114 0.000 0.775 38 T N -3.859 110.821 114.554 0.209 0.000 2.929 38 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 38 T C 1.704 176.546 174.700 0.237 0.000 1.085 38 T CA 1.857 64.061 62.100 0.173 0.000 1.125 38 T CB -1.769 67.191 68.868 0.153 0.000 0.874 38 T HN 0.228 nan 8.240 nan 0.000 0.494 39 T N 0.052 114.822 114.554 0.359 0.000 3.007 39 T HA 0.030 4.380 4.350 -0.000 0.000 0.270 39 T C 1.756 176.834 174.700 0.631 0.000 1.107 39 T CA 0.646 63.059 62.100 0.522 0.000 1.118 39 T CB -0.495 68.660 68.868 0.479 0.000 0.889 39 T HN 0.466 nan 8.240 nan 0.000 0.506 40 K N 1.317 121.960 120.400 0.405 0.000 2.362 40 K HA -0.049 4.271 4.320 -0.000 0.000 0.200 40 K C 2.573 179.244 176.600 0.119 0.000 1.046 40 K CA 1.465 57.851 56.287 0.164 0.000 0.952 40 K CB -0.441 32.051 32.500 -0.013 0.000 0.753 40 K HN 0.698 nan 8.250 nan 0.000 0.466 41 T N -1.641 112.932 114.554 0.033 0.000 2.929 41 T HA -0.168 4.182 4.350 -0.000 0.000 0.271 41 T C 1.499 176.013 174.700 -0.309 0.000 1.085 41 T CA 0.942 62.936 62.100 -0.177 0.000 1.125 41 T CB -0.331 68.348 68.868 -0.315 0.000 0.874 41 T HN 0.191 nan 8.240 nan 0.000 0.494 42 Y N 0.056 120.394 120.300 0.062 0.000 2.511 42 Y HA 0.407 4.957 4.550 -0.000 0.000 0.279 42 Y C 0.491 176.116 175.900 -0.458 0.000 1.157 42 Y CA -0.755 57.234 58.100 -0.185 0.000 1.300 42 Y CB -0.005 38.316 38.460 -0.232 0.000 1.052 42 Y HN 0.255 nan 8.280 nan 0.000 0.529 43 F N 0.252 120.204 119.950 0.004 0.000 2.623 43 F HA 0.335 4.861 4.527 -0.001 0.000 0.361 43 F C -1.806 173.940 175.800 -0.090 0.000 1.469 43 F CA -2.189 55.681 58.000 -0.217 0.000 1.126 43 F CB 0.653 39.288 39.000 -0.609 0.000 1.221 43 F HN -0.132 nan 8.300 nan 0.000 0.536 44 P HA -0.195 nan 4.420 nan 0.000 0.223 44 P C 1.074 178.505 177.300 0.219 0.000 1.151 44 P CA 1.544 64.726 63.100 0.138 0.000 0.787 44 P CB -0.174 31.569 31.700 0.072 0.000 0.788 45 H N -2.255 116.876 119.070 0.101 0.000 2.547 45 H HA 0.255 4.811 4.556 -0.000 0.000 0.274 45 H C -0.138 175.420 175.328 0.384 0.000 1.024 45 H CA -0.673 55.487 56.048 0.186 0.000 1.155 45 H CB -1.350 28.508 29.762 0.161 0.000 1.344 45 H HN 0.143 nan 8.280 nan 0.000 0.598 46 F N 1.127 120.986 119.950 -0.151 0.000 2.508 46 F HA 0.177 4.704 4.527 -0.000 0.000 0.325 46 F C 0.366 176.100 175.800 -0.109 0.000 1.090 46 F CA -1.462 56.432 58.000 -0.176 0.000 0.945 46 F CB 1.930 40.802 39.000 -0.214 0.000 1.156 46 F HN -0.012 nan 8.300 nan 0.000 0.463 47 D N 4.332 124.740 120.400 0.014 0.000 2.358 47 D HA 0.117 4.757 4.640 -0.000 0.000 0.258 47 D C 0.180 176.471 176.300 -0.015 0.000 1.223 47 D CA 0.308 54.295 54.000 -0.021 0.000 0.886 47 D CB 0.890 41.652 40.800 -0.064 0.000 1.120 47 D HN 0.519 nan 8.370 nan 0.000 0.482 48 L N 2.605 123.820 121.223 -0.013 0.000 2.818 48 L HA 0.130 4.470 4.340 -0.000 0.000 0.243 48 L C 0.876 177.765 176.870 0.032 0.000 1.185 48 L CA -0.343 54.480 54.840 -0.029 0.000 0.988 48 L CB 0.092 42.016 42.059 -0.225 0.000 1.292 48 L HN 0.155 nan 8.230 nan 0.000 0.519 49 S N -0.782 114.935 115.700 0.028 0.000 2.573 49 S HA -0.025 4.445 4.470 -0.000 0.000 0.277 49 S C 0.172 174.826 174.600 0.090 0.000 1.346 49 S CA -0.201 58.035 58.200 0.061 0.000 1.034 49 S CB 0.240 63.463 63.200 0.039 0.000 0.879 49 S HN 0.326 nan 8.310 nan 0.000 0.528 50 H N 0.571 119.661 119.070 0.032 0.000 3.125 50 H HA 0.283 4.839 4.556 -0.001 0.000 0.310 50 H C 1.405 176.744 175.328 0.020 0.000 0.980 50 H CA 1.526 57.594 56.048 0.033 0.000 1.422 50 H CB -0.328 29.448 29.762 0.024 0.000 1.432 50 H HN 0.831 nan 8.280 nan 0.000 0.577 51 G N 3.086 111.598 108.800 -0.480 0.000 2.179 51 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 51 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 51 G C 0.514 175.320 174.900 -0.157 0.000 0.977 51 G CA 0.473 45.371 45.100 -0.337 0.000 0.641 51 G HN 0.954 nan 8.290 nan 0.000 0.533 52 S N 0.384 116.019 115.700 -0.109 0.000 2.563 52 S HA 0.452 4.922 4.470 -0.000 0.000 0.294 52 S C 1.870 176.390 174.600 -0.133 0.000 1.279 52 S CA 0.765 58.901 58.200 -0.107 0.000 1.069 52 S CB 0.832 63.975 63.200 -0.096 0.000 0.828 52 S HN 1.693 nan 8.310 nan 0.000 0.497 53 A N 4.631 127.364 122.820 -0.144 0.000 2.067 53 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 53 A C 2.132 179.583 177.584 -0.221 0.000 1.158 53 A CA 1.303 53.253 52.037 -0.145 0.000 0.661 53 A CB -0.446 18.482 19.000 -0.119 0.000 0.801 53 A HN 0.952 nan 8.150 nan 0.000 0.452 54 Q N -0.564 119.016 119.800 -0.367 0.000 2.079 54 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 54 Q C 2.076 177.750 176.000 -0.543 0.000 0.974 54 Q CA 1.544 56.926 55.803 -0.702 0.000 0.840 54 Q CB -0.263 27.674 28.738 -1.336 0.000 0.898 54 Q HN 0.502 nan 8.270 nan 0.000 0.430 55 V N 1.485 121.236 119.914 -0.271 0.000 2.427 55 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 55 V C 2.280 178.355 176.094 -0.032 0.000 1.051 55 V CA 1.904 64.198 62.300 -0.010 0.000 1.048 55 V CB -0.536 31.344 31.823 0.095 0.000 0.666 55 V HN 0.337 nan 8.190 nan 0.000 0.456 56 K N 0.506 120.868 120.400 -0.063 0.000 2.057 56 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 56 K C 2.168 178.752 176.600 -0.025 0.000 1.049 56 K CA 1.765 58.031 56.287 -0.036 0.000 0.931 56 K CB -0.626 31.843 32.500 -0.052 0.000 0.714 56 K HN 0.463 nan 8.250 nan 0.000 0.440 57 G N 0.821 109.589 108.800 -0.054 0.000 2.421 57 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.216 57 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.216 57 G C 1.466 176.384 174.900 0.029 0.000 1.171 57 G CA 1.024 46.113 45.100 -0.018 0.000 0.775 57 G HN 0.411 nan 8.290 nan 0.000 0.543 58 Q N 0.708 120.529 119.800 0.035 0.000 2.050 58 Q HA 0.064 4.404 4.340 -0.000 0.000 0.202 58 Q C 2.562 178.546 176.000 -0.026 0.000 0.980 58 Q CA 2.174 57.989 55.803 0.020 0.000 0.840 58 Q CB -1.033 27.682 28.738 -0.039 0.000 0.898 58 Q HN 0.295 nan 8.270 nan 0.000 0.424 59 G N 0.319 109.115 108.800 -0.007 0.000 2.422 59 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 59 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 59 G C 1.317 176.295 174.900 0.131 0.000 1.146 59 G CA 0.911 46.086 45.100 0.125 0.000 0.769 59 G HN 0.370 nan 8.290 nan 0.000 0.547 60 K N 0.810 121.259 120.400 0.082 0.000 2.026 60 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 60 K C 2.635 179.301 176.600 0.109 0.000 1.048 60 K CA 1.562 57.896 56.287 0.080 0.000 0.929 60 K CB -0.141 32.387 32.500 0.046 0.000 0.713 60 K HN 0.457 nan 8.250 nan 0.000 0.439 61 K N 0.658 121.124 120.400 0.111 0.000 2.097 61 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 61 K C 1.947 178.649 176.600 0.170 0.000 1.050 61 K CA 1.335 57.700 56.287 0.130 0.000 0.938 61 K CB -0.341 32.234 32.500 0.126 0.000 0.718 61 K HN -0.090 nan 8.250 nan 0.000 0.442 62 V N 2.133 122.170 119.914 0.206 0.000 2.358 62 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 62 V C 2.774 179.024 176.094 0.259 0.000 1.047 62 V CA 1.853 64.307 62.300 0.258 0.000 1.035 62 V CB -0.671 31.375 31.823 0.372 0.000 0.658 62 V HN 0.520 nan 8.190 nan 0.000 0.452 63 A N 0.166 123.144 122.820 0.263 0.000 1.908 63 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 63 A C 1.974 179.738 177.584 0.300 0.000 1.181 63 A CA 2.236 54.461 52.037 0.313 0.000 0.627 63 A CB -0.672 18.460 19.000 0.221 0.000 0.818 63 A HN 0.544 nan 8.150 nan 0.000 0.445 64 D N -0.066 120.459 120.400 0.208 0.000 2.144 64 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 64 D C 2.213 178.614 176.300 0.167 0.000 0.978 64 D CA 1.427 55.533 54.000 0.177 0.000 0.833 64 D CB -0.460 40.416 40.800 0.128 0.000 0.961 64 D HN 0.439 nan 8.370 nan 0.000 0.470 65 A N 0.662 123.579 122.820 0.162 0.000 1.902 65 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 65 A C 2.364 180.018 177.584 0.117 0.000 1.181 65 A CA 0.890 53.006 52.037 0.131 0.000 0.623 65 A CB -0.754 18.325 19.000 0.133 0.000 0.818 65 A HN 0.205 nan 8.150 nan 0.000 0.443 66 L N -0.840 120.474 121.223 0.152 0.000 2.093 66 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 66 L C 2.770 179.600 176.870 -0.067 0.000 1.085 66 L CA 1.684 56.568 54.840 0.074 0.000 0.755 66 L CB -0.892 41.268 42.059 0.167 0.000 0.904 66 L HN 0.335 nan 8.230 nan 0.000 0.435 67 T N -0.779 113.849 114.554 0.124 0.000 2.720 67 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 67 T C 1.682 176.414 174.700 0.053 0.000 1.037 67 T CA 1.813 63.976 62.100 0.106 0.000 1.144 67 T CB -0.445 68.601 68.868 0.297 0.000 0.864 67 T HN 0.429 nan 8.240 nan 0.000 0.444 68 N N 0.703 119.471 118.700 0.113 0.000 2.069 68 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 68 N C 2.136 177.776 175.510 0.217 0.000 1.031 68 N CA 1.177 54.334 53.050 0.177 0.000 0.852 68 N CB -0.200 38.361 38.487 0.123 0.000 1.018 68 N HN 0.382 nan 8.380 nan 0.000 0.423 69 A N 0.699 123.593 122.820 0.123 0.000 1.902 69 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 69 A C 2.406 180.083 177.584 0.155 0.000 1.181 69 A CA 1.324 53.450 52.037 0.149 0.000 0.623 69 A CB -0.816 18.256 19.000 0.120 0.000 0.818 69 A HN 0.235 nan 8.150 nan 0.000 0.443 70 V N -0.097 119.805 119.914 -0.019 0.000 2.332 70 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 70 V C 3.014 179.037 176.094 -0.118 0.000 1.055 70 V CA 1.996 64.156 62.300 -0.233 0.000 1.038 70 V CB -1.219 30.276 31.823 -0.547 0.000 0.651 70 V HN 0.613 nan 8.190 nan 0.000 0.450 71 A N -0.925 121.850 122.820 -0.076 0.000 2.067 71 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 71 A C 1.469 178.843 177.584 -0.351 0.000 1.158 71 A CA 1.512 53.437 52.037 -0.186 0.000 0.661 71 A CB -0.561 18.334 19.000 -0.175 0.000 0.801 71 A HN 0.766 nan 8.150 nan 0.000 0.452 72 H N -2.077 116.992 119.070 -0.001 0.000 2.505 72 H HA 0.312 4.868 4.556 -0.001 0.000 0.260 72 H C 1.018 176.358 175.328 0.020 0.000 1.168 72 H CA 0.065 56.118 56.048 0.009 0.000 0.945 72 H CB 0.476 30.246 29.762 0.013 0.000 1.800 72 H HN 0.119 nan 8.280 nan 0.000 0.586 73 V N 0.886 120.842 119.914 0.070 0.000 2.720 73 V HA -0.220 3.900 4.120 -0.000 0.000 0.256 73 V C 1.033 177.167 176.094 0.067 0.000 1.082 73 V CA 2.410 64.760 62.300 0.084 0.000 1.101 73 V CB -0.071 31.771 31.823 0.032 0.000 0.693 73 V HN 0.659 nan 8.190 nan 0.000 0.479 74 D N -2.081 118.348 120.400 0.048 0.000 2.340 74 D HA 0.071 4.711 4.640 -0.000 0.000 0.217 74 D C 0.386 176.715 176.300 0.049 0.000 1.081 74 D CA 0.156 54.180 54.000 0.039 0.000 0.842 74 D CB 0.105 40.917 40.800 0.021 0.000 0.934 74 D HN 0.429 nan 8.370 nan 0.000 0.511 75 D N 0.201 120.648 120.400 0.078 0.000 3.078 75 D HA 0.115 4.755 4.640 -0.000 0.000 0.363 75 D C 0.774 177.113 176.300 0.064 0.000 1.391 75 D CA -0.026 54.017 54.000 0.072 0.000 0.754 75 D CB 0.486 41.344 40.800 0.097 0.000 1.238 75 D HN 0.123 nan 8.370 nan 0.000 0.500 76 M N 0.269 119.899 119.600 0.050 0.000 2.156 76 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 76 M C -0.932 175.362 176.300 -0.009 0.000 1.067 76 M CA 1.556 56.875 55.300 0.032 0.000 1.131 76 M CB -0.734 31.880 32.600 0.023 0.000 1.368 76 M HN -0.027 nan 8.290 nan 0.000 0.416 77 P HA -0.213 nan 4.420 nan 0.000 0.215 77 P C 0.919 178.204 177.300 -0.024 0.000 1.157 77 P CA 1.404 64.489 63.100 -0.025 0.000 0.874 77 P CB -0.451 31.236 31.700 -0.021 0.000 0.790 78 N N -0.413 118.274 118.700 -0.022 0.000 2.142 78 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 78 N C 1.642 177.114 175.510 -0.064 0.000 1.023 78 N CA 1.374 54.405 53.050 -0.032 0.000 0.852 78 N CB -0.310 38.161 38.487 -0.027 0.000 0.998 78 N HN -0.036 nan 8.380 nan 0.000 0.424 79 A N 1.338 124.098 122.820 -0.099 0.000 1.940 79 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 79 A C 2.070 179.601 177.584 -0.088 0.000 1.176 79 A CA 0.943 52.874 52.037 -0.177 0.000 0.631 79 A CB -0.487 18.364 19.000 -0.247 0.000 0.814 79 A HN 0.366 nan 8.150 nan 0.000 0.446 80 L N 0.567 121.762 121.223 -0.047 0.000 2.611 80 L HA 0.013 4.353 4.340 -0.000 0.000 0.229 80 L C 2.423 179.293 176.870 0.001 0.000 1.137 80 L CA 0.589 55.417 54.840 -0.019 0.000 0.901 80 L CB -0.084 41.955 42.059 -0.033 0.000 1.098 80 L HN 0.571 nan 8.230 nan 0.000 0.456 81 S N 0.401 116.098 115.700 -0.005 0.000 2.368 81 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 81 S C 2.205 176.828 174.600 0.037 0.000 1.030 81 S CA 0.930 59.138 58.200 0.013 0.000 0.999 81 S CB -0.214 62.989 63.200 0.005 0.000 0.844 81 S HN 0.358 nan 8.310 nan 0.000 0.459 82 A N 1.985 124.827 122.820 0.036 0.000 1.902 82 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 82 A C 2.352 179.989 177.584 0.088 0.000 1.181 82 A CA 1.494 53.562 52.037 0.052 0.000 0.623 82 A CB -0.871 18.154 19.000 0.041 0.000 0.818 82 A HN 0.564 nan 8.150 nan 0.000 0.443 83 L N 0.354 121.642 121.223 0.109 0.000 2.093 83 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 83 L C 3.030 180.056 176.870 0.259 0.000 1.085 83 L CA 1.444 56.409 54.840 0.209 0.000 0.755 83 L CB -0.466 41.707 42.059 0.190 0.000 0.904 83 L HN 0.620 nan 8.230 nan 0.000 0.435 84 S N -1.009 114.768 115.700 0.128 0.000 2.382 84 S HA -0.200 4.270 4.470 -0.000 0.000 0.228 84 S C 1.604 176.269 174.600 0.109 0.000 1.027 84 S CA 1.237 59.500 58.200 0.105 0.000 0.991 84 S CB -0.402 62.820 63.200 0.037 0.000 0.823 84 S HN 0.358 nan 8.310 nan 0.000 0.469 85 D N 1.464 121.927 120.400 0.106 0.000 2.097 85 D HA -0.030 4.610 4.640 -0.000 0.000 0.195 85 D C 1.913 178.262 176.300 0.082 0.000 0.989 85 D CA 0.994 55.071 54.000 0.128 0.000 0.827 85 D CB -0.494 40.379 40.800 0.122 0.000 0.966 85 D HN 0.354 nan 8.370 nan 0.000 0.456 86 L N 0.477 121.746 121.223 0.076 0.000 2.017 86 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 86 L C 2.015 178.823 176.870 -0.103 0.000 1.073 86 L CA 1.919 56.754 54.840 -0.009 0.000 0.745 86 L CB -0.581 41.464 42.059 -0.023 0.000 0.894 86 L HN 0.036 nan 8.230 nan 0.000 0.432 87 H N -0.935 118.139 119.070 0.007 0.000 2.395 87 H HA 0.089 4.645 4.556 0.001 0.000 0.299 87 H C 2.148 177.280 175.328 -0.326 0.000 1.070 87 H CA 1.306 57.369 56.048 0.024 0.000 1.356 87 H CB -0.345 29.593 29.762 0.294 0.000 1.401 87 H HN 0.471 nan 8.280 nan 0.000 0.524 88 A N -0.034 122.550 122.820 -0.393 0.000 1.930 88 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 88 A C 1.263 178.278 177.584 -0.949 0.000 1.175 88 A CA 1.800 53.191 52.037 -1.078 0.000 0.627 88 A CB -0.303 18.134 19.000 -0.937 0.000 0.815 88 A HN 0.564 nan 8.150 nan 0.000 0.443 89 H N -3.421 115.518 119.070 -0.217 0.000 3.046 89 H HA 0.230 4.786 4.556 0.001 0.000 0.262 89 H C 1.623 176.877 175.328 -0.123 0.000 1.044 89 H CA 0.734 56.691 56.048 -0.152 0.000 1.209 89 H CB 0.727 30.432 29.762 -0.095 0.000 1.507 89 H HN 0.355 nan 8.280 nan 0.000 0.507 90 K N 0.813 121.175 120.400 -0.063 0.000 2.378 90 K HA 0.214 4.534 4.320 -0.000 0.000 0.222 90 K C 1.509 178.046 176.600 -0.105 0.000 1.178 90 K CA 0.349 56.594 56.287 -0.070 0.000 0.827 90 K CB -0.326 32.133 32.500 -0.069 0.000 1.412 90 K HN 0.094 nan 8.250 nan 0.000 0.443 91 L N 0.860 121.992 121.223 -0.152 0.000 2.056 91 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 91 L C 0.453 177.288 176.870 -0.058 0.000 1.078 91 L CA 1.100 55.855 54.840 -0.142 0.000 0.749 91 L CB -0.301 41.603 42.059 -0.259 0.000 0.901 91 L HN 0.314 nan 8.230 nan 0.000 0.433 92 R N -0.645 119.792 120.500 -0.105 0.000 3.422 92 R HA -0.131 4.209 4.340 -0.000 0.000 0.267 92 R C -0.601 175.784 176.300 0.142 0.000 1.074 92 R CA -0.183 55.864 56.100 -0.090 0.000 0.718 92 R CB -2.066 28.188 30.300 -0.077 0.000 1.157 92 R HN 0.086 nan 8.270 nan 0.000 0.440 93 V N 1.442 121.440 119.914 0.140 0.000 2.485 93 V HA -0.031 4.089 4.120 -0.000 0.000 0.287 93 V C 1.235 177.467 176.094 0.230 0.000 1.022 93 V CA 0.104 62.324 62.300 -0.135 0.000 1.067 93 V CB 0.981 32.605 31.823 -0.330 0.000 0.967 93 V HN 0.206 nan 8.190 nan 0.000 0.479 94 D N 6.890 127.415 120.400 0.208 0.000 2.488 94 D HA 0.016 4.656 4.640 -0.000 0.000 0.238 94 D C -1.528 174.885 176.300 0.189 0.000 1.138 94 D CA -1.139 53.009 54.000 0.247 0.000 0.873 94 D CB 1.815 42.755 40.800 0.234 0.000 1.183 94 D HN 0.259 nan 8.370 nan 0.000 0.458 95 P HA -0.176 nan 4.420 nan 0.000 0.217 95 P C 1.500 178.877 177.300 0.128 0.000 1.148 95 P CA 0.436 63.556 63.100 0.033 0.000 0.828 95 P CB 0.215 31.790 31.700 -0.208 0.000 0.783 96 V N 0.080 120.032 119.914 0.063 0.000 2.568 96 V HA -0.239 3.881 4.120 -0.000 0.000 0.253 96 V C 1.803 177.893 176.094 -0.006 0.000 1.072 96 V CA 1.932 64.243 62.300 0.018 0.000 1.084 96 V CB -1.014 30.812 31.823 0.005 0.000 0.676 96 V HN 0.161 nan 8.190 nan 0.000 0.469 97 N N -0.344 118.350 118.700 -0.009 0.000 2.381 97 N HA -0.118 4.622 4.740 -0.000 0.000 0.182 97 N C 1.633 177.004 175.510 -0.231 0.000 1.025 97 N CA 1.544 54.510 53.050 -0.140 0.000 0.888 97 N CB -0.308 38.059 38.487 -0.201 0.000 0.965 97 N HN 0.544 nan 8.380 nan 0.000 0.438 98 F N 1.845 121.711 119.950 -0.140 0.000 2.216 98 F HA -0.054 4.472 4.527 -0.002 0.000 0.300 98 F C 2.301 178.018 175.800 -0.137 0.000 1.085 98 F CA 0.989 58.901 58.000 -0.147 0.000 1.326 98 F CB -0.105 38.792 39.000 -0.172 0.000 1.027 98 F HN -0.067 nan 8.300 nan 0.000 0.497 99 K N 0.180 120.595 120.400 0.025 0.000 2.148 99 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 99 K C 1.969 178.511 176.600 -0.097 0.000 1.050 99 K CA 1.008 57.276 56.287 -0.033 0.000 0.942 99 K CB -0.285 32.179 32.500 -0.060 0.000 0.724 99 K HN 0.282 nan 8.250 nan 0.000 0.446 100 L N 0.409 121.502 121.223 -0.216 0.000 2.027 100 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 100 L C 2.368 179.154 176.870 -0.140 0.000 1.074 100 L CA 0.610 55.230 54.840 -0.367 0.000 0.745 100 L CB -0.455 41.254 42.059 -0.583 0.000 0.898 100 L HN 0.151 nan 8.230 nan 0.000 0.433 101 L N -0.501 120.611 121.223 -0.186 0.000 2.046 101 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 101 L C 2.604 179.408 176.870 -0.110 0.000 1.077 101 L CA 1.663 56.364 54.840 -0.233 0.000 0.747 101 L CB -0.456 41.375 42.059 -0.381 0.000 0.896 101 L HN 0.080 nan 8.230 nan 0.000 0.432 102 S N -1.281 114.398 115.700 -0.035 0.000 2.370 102 S HA -0.289 4.181 4.470 -0.000 0.000 0.226 102 S C 1.949 176.601 174.600 0.085 0.000 1.033 102 S CA 1.520 59.744 58.200 0.039 0.000 1.011 102 S CB -0.646 62.587 63.200 0.055 0.000 0.852 102 S HN 0.768 nan 8.310 nan 0.000 0.457 103 H N 0.532 119.608 119.070 0.010 0.000 2.353 103 H HA -0.056 4.498 4.556 -0.004 0.000 0.300 103 H C 2.082 177.437 175.328 0.045 0.000 1.090 103 H CA 1.760 57.840 56.048 0.053 0.000 1.327 103 H CB -0.751 29.051 29.762 0.066 0.000 1.383 103 H HN 0.370 nan 8.280 nan 0.000 0.508 104 C N 0.063 119.312 119.300 -0.085 0.000 2.432 104 C HA -0.009 4.451 4.460 -0.000 0.000 0.280 104 C C 2.923 177.817 174.990 -0.159 0.000 1.353 104 C CA 0.601 59.519 59.018 -0.166 0.000 1.766 104 C CB -1.131 26.567 27.740 -0.070 0.000 1.924 104 C HN 0.552 nan 8.230 nan 0.000 0.509 105 L N 0.214 121.385 121.223 -0.087 0.000 2.017 105 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 105 L C 2.571 179.415 176.870 -0.043 0.000 1.073 105 L CA 1.479 56.311 54.840 -0.014 0.000 0.745 105 L CB -0.551 41.562 42.059 0.090 0.000 0.894 105 L HN 0.358 nan 8.230 nan 0.000 0.432 106 L N -1.122 120.077 121.223 -0.040 0.000 2.012 106 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 106 L C 2.539 179.191 176.870 -0.363 0.000 1.073 106 L CA 1.018 55.812 54.840 -0.076 0.000 0.748 106 L CB -0.664 41.427 42.059 0.054 0.000 0.891 106 L HN 0.088 nan 8.230 nan 0.000 0.431 107 V N -0.498 119.191 119.914 -0.375 0.000 2.332 107 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 107 V C 2.568 178.433 176.094 -0.383 0.000 1.055 107 V CA 2.373 64.428 62.300 -0.408 0.000 1.038 107 V CB -0.796 30.795 31.823 -0.387 0.000 0.651 107 V HN 0.491 nan 8.190 nan 0.000 0.450 108 T N 0.319 114.699 114.554 -0.290 0.000 2.708 108 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 108 T C 1.864 176.367 174.700 -0.327 0.000 1.037 108 T CA 1.476 63.429 62.100 -0.244 0.000 1.146 108 T CB -0.317 68.460 68.868 -0.152 0.000 0.865 108 T HN 0.177 nan 8.240 nan 0.000 0.435 109 L N 1.185 122.201 121.223 -0.344 0.000 2.046 109 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 109 L C 2.809 179.340 176.870 -0.565 0.000 1.077 109 L CA 1.526 56.151 54.840 -0.357 0.000 0.747 109 L CB -1.259 40.709 42.059 -0.152 0.000 0.896 109 L HN 0.235 nan 8.230 nan 0.000 0.432 110 A N -0.597 121.607 122.820 -1.026 0.000 1.908 110 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 110 A C 2.411 179.688 177.584 -0.511 0.000 1.181 110 A CA 1.812 53.194 52.037 -1.091 0.000 0.627 110 A CB -0.916 17.377 19.000 -1.179 0.000 0.818 110 A HN 0.386 nan 8.150 nan 0.000 0.445 111 A N -2.234 120.306 122.820 -0.468 0.000 2.172 111 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 111 A C 1.776 179.020 177.584 -0.567 0.000 1.154 111 A CA 1.332 53.097 52.037 -0.454 0.000 0.701 111 A CB -0.569 18.146 19.000 -0.475 0.000 0.789 111 A HN 0.688 nan 8.150 nan 0.000 0.465 112 H N -1.889 116.953 119.070 -0.379 0.000 2.986 112 H HA 0.336 4.892 4.556 -0.000 0.000 0.267 112 H C -0.412 174.809 175.328 -0.178 0.000 1.072 112 H CA 0.116 55.963 56.048 -0.335 0.000 1.202 112 H CB 0.542 29.910 29.762 -0.656 0.000 1.535 112 H HN 0.300 nan 8.280 nan 0.000 0.522 113 L N 2.821 124.009 121.223 -0.058 0.000 2.581 113 L HA 0.226 4.566 4.340 -0.000 0.000 0.241 113 L C -1.722 175.172 176.870 0.040 0.000 1.265 113 L CA -1.516 53.339 54.840 0.025 0.000 0.954 113 L CB 1.635 43.744 42.059 0.083 0.000 1.269 113 L HN -0.101 nan 8.230 nan 0.000 0.475 114 P HA -0.215 nan 4.420 nan 0.000 0.215 114 P C 1.456 178.792 177.300 0.061 0.000 1.157 114 P CA 1.527 64.642 63.100 0.025 0.000 0.874 114 P CB 0.456 32.159 31.700 0.004 0.000 0.790 115 A N -0.305 122.550 122.820 0.058 0.000 1.898 115 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 115 A C 2.125 179.758 177.584 0.081 0.000 1.183 115 A CA 1.495 53.568 52.037 0.060 0.000 0.622 115 A CB -1.067 17.961 19.000 0.046 0.000 0.824 115 A HN 0.107 nan 8.150 nan 0.000 0.444 116 E N -1.288 118.974 120.200 0.103 0.000 2.216 116 E HA 0.058 4.408 4.350 -0.000 0.000 0.192 116 E C 0.292 176.984 176.600 0.153 0.000 0.988 116 E CA 0.178 56.646 56.400 0.113 0.000 0.834 116 E CB -0.125 29.646 29.700 0.118 0.000 0.772 116 E HN 0.516 nan 8.360 nan 0.000 0.479 117 F N 2.590 122.555 119.950 0.025 0.000 2.666 117 F HA 0.082 4.607 4.527 -0.003 0.000 0.362 117 F C 0.417 176.249 175.800 0.054 0.000 1.190 117 F CA -0.400 57.618 58.000 0.029 0.000 1.328 117 F CB -0.653 38.338 39.000 -0.015 0.000 1.682 117 F HN -0.181 nan 8.300 nan 0.000 0.623 118 T N 0.421 114.938 114.554 -0.062 0.000 2.766 118 T HA 0.206 4.556 4.350 -0.000 0.000 0.295 118 T C -1.527 173.083 174.700 -0.149 0.000 1.024 118 T CA -1.441 60.624 62.100 -0.059 0.000 1.018 118 T CB 1.071 69.922 68.868 -0.029 0.000 1.002 118 T HN 0.096 nan 8.240 nan 0.000 0.532 119 P HA -0.037 nan 4.420 nan 0.000 0.215 119 P C 1.682 178.906 177.300 -0.127 0.000 1.153 119 P CA 1.596 64.638 63.100 -0.097 0.000 0.853 119 P CB -0.347 31.318 31.700 -0.059 0.000 0.788 120 A N -0.773 121.994 122.820 -0.089 0.000 1.898 120 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 120 A C 2.333 179.872 177.584 -0.074 0.000 1.181 120 A CA 1.687 53.682 52.037 -0.071 0.000 0.620 120 A CB -1.632 17.343 19.000 -0.043 0.000 0.819 120 A HN 0.035 nan 8.150 nan 0.000 0.442 121 V N -0.511 119.345 119.914 -0.097 0.000 2.427 121 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 121 V C 2.380 178.395 176.094 -0.131 0.000 1.051 121 V CA 2.155 64.403 62.300 -0.087 0.000 1.048 121 V CB -1.037 30.744 31.823 -0.070 0.000 0.666 121 V HN 0.859 nan 8.190 nan 0.000 0.456 122 H N 0.368 119.125 119.070 -0.522 0.000 2.319 122 H HA -0.227 4.336 4.556 0.013 0.000 0.297 122 H C 2.254 177.484 175.328 -0.164 0.000 1.097 122 H CA 1.603 57.301 56.048 -0.584 0.000 1.285 122 H CB 0.085 29.365 29.762 -0.802 0.000 1.368 122 H HN 0.419 nan 8.280 nan 0.000 0.495 123 A N 0.118 122.901 122.820 -0.062 0.000 1.877 123 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 123 A C 2.609 180.214 177.584 0.035 0.000 1.186 123 A CA 1.834 53.839 52.037 -0.054 0.000 0.620 123 A CB -0.787 18.157 19.000 -0.092 0.000 0.822 123 A HN 0.510 nan 8.150 nan 0.000 0.443 124 S N -0.163 115.557 115.700 0.033 0.000 2.368 124 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 124 S C 1.819 176.503 174.600 0.140 0.000 1.029 124 S CA 1.389 59.629 58.200 0.065 0.000 0.988 124 S CB -0.450 62.770 63.200 0.034 0.000 0.838 124 S HN 0.491 nan 8.310 nan 0.000 0.462 125 L N 1.152 122.478 121.223 0.171 0.000 2.083 125 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 125 L C 2.379 179.430 176.870 0.302 0.000 1.083 125 L CA 1.333 56.344 54.840 0.284 0.000 0.752 125 L CB -0.520 41.737 42.059 0.329 0.000 0.899 125 L HN 0.238 nan 8.230 nan 0.000 0.433 126 D N 0.177 120.726 120.400 0.249 0.000 2.117 126 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 126 D C 2.177 178.560 176.300 0.138 0.000 0.987 126 D CA 1.323 55.446 54.000 0.206 0.000 0.829 126 D CB 0.158 41.080 40.800 0.204 0.000 0.961 126 D HN 0.101 nan 8.370 nan 0.000 0.460 127 K N -0.886 119.587 120.400 0.123 0.000 2.097 127 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 127 K C 2.045 178.708 176.600 0.105 0.000 1.049 127 K CA 0.807 57.145 56.287 0.086 0.000 0.933 127 K CB -0.302 32.240 32.500 0.071 0.000 0.717 127 K HN 0.180 nan 8.250 nan 0.000 0.442 128 F N 1.808 121.766 119.950 0.014 0.000 2.102 128 F HA -0.157 4.368 4.527 -0.003 0.000 0.298 128 F C 1.657 177.449 175.800 -0.014 0.000 1.105 128 F CA 1.364 59.356 58.000 -0.012 0.000 1.239 128 F CB -0.249 38.739 39.000 -0.020 0.000 0.991 128 F HN -0.119 nan 8.300 nan 0.000 0.474 129 L N -0.090 121.071 121.223 -0.103 0.000 2.141 129 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 129 L C 2.770 179.535 176.870 -0.174 0.000 1.094 129 L CA 0.962 55.676 54.840 -0.210 0.000 0.763 129 L CB -1.166 40.908 42.059 0.025 0.000 0.908 129 L HN 0.268 nan 8.230 nan 0.000 0.437 130 A N -0.862 121.904 122.820 -0.091 0.000 1.933 130 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 130 A C 2.556 180.051 177.584 -0.149 0.000 1.175 130 A CA 2.024 54.005 52.037 -0.092 0.000 0.628 130 A CB -0.604 18.370 19.000 -0.043 0.000 0.814 130 A HN 0.347 nan 8.150 nan 0.000 0.444 131 S N -0.665 114.934 115.700 -0.170 0.000 2.368 131 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 131 S C 1.923 176.369 174.600 -0.256 0.000 1.029 131 S CA 1.504 59.597 58.200 -0.179 0.000 0.988 131 S CB -0.484 62.642 63.200 -0.125 0.000 0.838 131 S HN 0.294 nan 8.310 nan 0.000 0.462 132 V N 1.523 121.199 119.914 -0.397 0.000 2.287 132 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 132 V C 2.663 178.580 176.094 -0.295 0.000 1.053 132 V CA 2.258 64.329 62.300 -0.382 0.000 1.027 132 V CB -1.091 30.419 31.823 -0.522 0.000 0.646 132 V HN 0.483 nan 8.190 nan 0.000 0.447 133 S N -0.434 115.102 115.700 -0.273 0.000 2.368 133 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 133 S C 2.084 176.407 174.600 -0.461 0.000 1.030 133 S CA 1.966 59.953 58.200 -0.355 0.000 0.999 133 S CB -0.478 62.607 63.200 -0.192 0.000 0.844 133 S HN 0.692 nan 8.310 nan 0.000 0.459 134 T N 2.149 116.517 114.554 -0.311 0.000 2.684 134 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 134 T C 1.933 176.476 174.700 -0.263 0.000 1.036 134 T CA 1.342 63.278 62.100 -0.272 0.000 1.148 134 T CB -0.462 68.298 68.868 -0.181 0.000 0.863 134 T HN 0.188 nan 8.240 nan 0.000 0.436 135 V N 1.467 121.244 119.914 -0.229 0.000 2.295 135 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 135 V C 2.451 178.422 176.094 -0.204 0.000 1.049 135 V CA 1.464 63.658 62.300 -0.177 0.000 1.024 135 V CB -0.643 31.096 31.823 -0.140 0.000 0.648 135 V HN 0.455 nan 8.190 nan 0.000 0.447 136 L N 0.628 121.667 121.223 -0.306 0.000 2.275 136 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 136 L C 2.278 178.932 176.870 -0.360 0.000 1.119 136 L CA 1.807 56.450 54.840 -0.328 0.000 0.790 136 L CB -0.706 41.081 42.059 -0.453 0.000 0.919 136 L HN 0.599 nan 8.230 nan 0.000 0.443 137 T N -5.408 108.822 114.554 -0.540 0.000 3.069 137 T HA 0.031 4.381 4.350 -0.000 0.000 0.252 137 T C 1.716 176.258 174.700 -0.264 0.000 1.053 137 T CA 0.384 62.099 62.100 -0.642 0.000 0.964 137 T CB 0.113 68.380 68.868 -1.002 0.000 1.005 137 T HN 0.297 nan 8.240 nan 0.000 0.532 138 S N 1.495 117.108 115.700 -0.145 0.000 2.481 138 S HA 0.068 4.538 4.470 -0.000 0.000 0.231 138 S C 1.575 176.182 174.600 0.011 0.000 0.996 138 S CA 0.057 58.212 58.200 -0.075 0.000 0.942 138 S CB -0.254 62.904 63.200 -0.071 0.000 0.768 138 S HN 0.281 nan 8.310 nan 0.000 0.520 139 K N -0.004 120.438 120.400 0.071 0.000 2.373 139 K HA 0.287 4.606 4.320 -0.000 0.000 0.202 139 K C 0.345 176.981 176.600 0.060 0.000 1.025 139 K CA -0.112 56.226 56.287 0.085 0.000 1.115 139 K CB -0.338 32.217 32.500 0.091 0.000 0.858 139 K HN 0.384 nan 8.250 nan 0.000 0.525 140 Y N 2.012 122.230 120.300 -0.136 0.000 2.274 140 Y HA -0.179 4.372 4.550 0.002 0.000 0.290 140 Y C 1.194 177.063 175.900 -0.050 0.000 1.145 140 Y CA 1.018 59.029 58.100 -0.148 0.000 1.203 140 Y CB 0.172 38.570 38.460 -0.104 0.000 0.984 140 Y HN 0.150 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.584 120.500 0.139 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.163 56.100 0.106 0.000 0.921 141 R CB 0.000 30.353 30.300 0.089 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535