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 3iyw_1_M DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPSSV SGTPGQRVTI ScSGSSSNIG SNTVNWYQQL PGTAPKLLIY DATA SEQUENCE GNNQRPSGVP DRFSGSKSGT SASLAISGLQ SEDEADYYcA AWDDSLNGPV DATA SEQUENCE FGGGTKLTVL GAAAGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG DATA SEQUENCE AVTVAWKADS SPVKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHRSYS DATA SEQUENCE cQVTHEGSTV EKTVAPTECS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.016 176.000 0.027 0.000 1.003 1 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 1 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 2 S N 0.198 115.923 115.700 0.042 0.000 2.550 2 S HA 0.043 4.513 4.470 0.000 0.000 0.285 2 S C 1.320 175.945 174.600 0.041 0.000 1.326 2 S CA 0.393 58.626 58.200 0.055 0.000 1.037 2 S CB 0.943 64.198 63.200 0.092 0.000 0.838 2 S HN 0.163 nan 8.310 nan 0.000 0.519 3 V N 1.939 121.873 119.914 0.033 0.000 2.453 3 V HA 0.015 4.135 4.120 0.000 0.000 0.247 3 V C 0.929 177.028 176.094 0.009 0.000 1.048 3 V CA 1.267 63.570 62.300 0.006 0.000 1.049 3 V CB -0.873 30.934 31.823 -0.025 0.000 0.672 3 V HN 0.670 nan 8.190 nan 0.000 0.457 4 L N -0.120 121.117 121.223 0.023 0.000 2.322 4 L HA 0.449 4.789 4.340 0.000 0.000 0.279 4 L C -0.106 176.790 176.870 0.043 0.000 1.036 4 L CA -0.118 54.733 54.840 0.019 0.000 0.807 4 L CB 1.486 43.541 42.059 -0.006 0.000 1.226 4 L HN -0.022 nan 8.230 nan 0.000 0.433 5 T N 2.205 116.784 114.554 0.040 0.000 2.758 5 T HA 0.434 4.784 4.350 0.000 0.000 0.285 5 T C -0.378 174.363 174.700 0.068 0.000 0.981 5 T CA -0.576 61.555 62.100 0.052 0.000 0.965 5 T CB 1.234 70.128 68.868 0.043 0.000 0.927 5 T HN 0.495 nan 8.240 nan 0.000 0.448 6 Q N 2.805 122.652 119.800 0.079 0.000 2.387 6 Q HA 0.473 4.813 4.340 0.000 0.000 0.273 6 Q C -2.430 173.616 176.000 0.076 0.000 1.089 6 Q CA -2.443 53.420 55.803 0.099 0.000 0.824 6 Q CB 1.685 30.495 28.738 0.119 0.000 1.367 6 Q HN 0.398 nan 8.270 nan 0.000 0.443 7 P HA -0.061 nan 4.420 nan 0.000 0.268 7 P C 0.272 177.600 177.300 0.048 0.000 1.205 7 P CA 0.180 63.312 63.100 0.053 0.000 0.771 7 P CB 1.023 32.751 31.700 0.047 0.000 0.858 8 S N 1.071 116.794 115.700 0.038 0.000 2.402 8 S HA -0.032 4.438 4.470 0.000 0.000 0.229 8 S C 0.912 175.531 174.600 0.033 0.000 1.021 8 S CA 0.706 58.926 58.200 0.033 0.000 0.974 8 S CB -0.326 62.892 63.200 0.030 0.000 0.800 8 S HN 0.654 nan 8.310 nan 0.000 0.484 9 S N -0.482 115.237 115.700 0.031 0.000 2.546 9 S HA 0.662 5.132 4.470 0.000 0.000 0.272 9 S C -1.367 173.248 174.600 0.025 0.000 1.140 9 S CA -0.638 57.581 58.200 0.031 0.000 0.920 9 S CB 1.873 65.086 63.200 0.022 0.000 1.083 9 S HN 0.217 nan 8.310 nan 0.000 0.476 10 V N 3.545 123.475 119.914 0.027 0.000 2.789 10 V HA 0.853 4.973 4.120 0.000 0.000 0.311 10 V C -0.354 175.748 176.094 0.014 0.000 1.073 10 V CA -0.520 61.786 62.300 0.010 0.000 0.921 10 V CB 2.117 33.934 31.823 -0.010 0.000 1.009 10 V HN 1.085 nan 8.190 nan 0.000 0.426 11 S N 2.226 117.929 115.700 0.005 0.000 2.570 11 S HA 1.002 5.472 4.470 0.000 0.000 0.286 11 S C -0.418 174.184 174.600 0.003 0.000 1.099 11 S CA -0.165 58.042 58.200 0.013 0.000 0.913 11 S CB 2.311 65.520 63.200 0.015 0.000 1.085 11 S HN 1.464 nan 8.310 nan 0.000 0.480 12 G N 0.587 109.393 108.800 0.011 0.000 2.660 12 G HA2 0.657 4.617 3.960 0.000 0.000 0.290 12 G HA3 0.657 4.617 3.960 0.000 0.000 0.290 12 G C -0.687 174.223 174.900 0.017 0.000 1.432 12 G CA -0.265 44.836 45.100 0.001 0.000 0.807 12 G HN 1.152 nan 8.290 nan 0.000 0.485 13 T N -0.710 113.850 114.554 0.010 0.000 2.918 13 T HA 0.675 5.025 4.350 0.000 0.000 0.283 13 T C -2.741 171.961 174.700 0.004 0.000 1.001 13 T CA -1.744 60.366 62.100 0.018 0.000 1.041 13 T CB 1.757 70.634 68.868 0.015 0.000 1.028 13 T HN 0.236 nan 8.240 nan 0.000 0.511 14 P HA 0.267 nan 4.420 nan 0.000 0.262 14 P C 1.163 178.453 177.300 -0.015 0.000 1.182 14 P CA 1.206 64.305 63.100 -0.002 0.000 0.761 14 P CB 0.187 31.889 31.700 0.003 0.000 0.795 15 G N 1.606 110.388 108.800 -0.030 0.000 2.234 15 G HA2 -0.224 3.736 3.960 0.000 0.000 0.235 15 G HA3 -0.224 3.736 3.960 0.000 0.000 0.235 15 G C 0.261 175.132 174.900 -0.048 0.000 0.997 15 G CA 0.307 45.384 45.100 -0.038 0.000 0.623 15 G HN 0.740 nan 8.290 nan 0.000 0.514 16 Q N 0.265 120.037 119.800 -0.046 0.000 2.316 16 Q HA 0.664 5.004 4.340 0.000 0.000 0.215 16 Q C 0.313 176.267 176.000 -0.078 0.000 1.020 16 Q CA -0.601 55.170 55.803 -0.052 0.000 0.970 16 Q CB 0.868 29.582 28.738 -0.039 0.000 1.187 16 Q HN 0.442 nan 8.270 nan 0.000 0.546 17 R N 0.639 121.092 120.500 -0.079 0.000 2.407 17 R HA 0.503 4.843 4.340 0.000 0.000 0.303 17 R C -1.006 175.235 176.300 -0.098 0.000 0.981 17 R CA -0.528 55.509 56.100 -0.104 0.000 0.905 17 R CB 1.394 31.638 30.300 -0.094 0.000 1.099 17 R HN 0.629 nan 8.270 nan 0.000 0.459 18 V N 0.080 119.918 119.914 -0.127 0.000 3.001 18 V HA 0.760 4.880 4.120 0.000 0.000 0.314 18 V C -0.515 175.491 176.094 -0.147 0.000 1.099 18 V CA -0.688 61.541 62.300 -0.118 0.000 0.989 18 V CB 1.878 33.632 31.823 -0.115 0.000 1.040 18 V HN 0.947 nan 8.190 nan 0.000 0.434 19 T N 0.019 114.499 114.554 -0.123 0.000 2.906 19 T HA 0.818 5.168 4.350 0.000 0.000 0.295 19 T C -0.791 173.840 174.700 -0.116 0.000 1.061 19 T CA -0.613 61.405 62.100 -0.137 0.000 1.000 19 T CB 1.785 70.598 68.868 -0.092 0.000 1.103 19 T HN 0.792 nan 8.240 nan 0.000 0.486 20 I N 2.746 123.232 120.570 -0.140 0.000 2.439 20 I HA 0.367 4.537 4.170 0.000 0.000 0.285 20 I C 0.450 176.622 176.117 0.091 0.000 1.021 20 I CA -0.887 60.387 61.300 -0.043 0.000 1.091 20 I CB 2.161 40.109 38.000 -0.087 0.000 1.242 20 I HN 0.931 nan 8.210 nan 0.000 0.439 21 S N 4.340 120.124 115.700 0.139 0.000 2.632 21 S HA 0.542 5.012 4.470 0.000 0.000 0.271 21 S C -0.429 174.335 174.600 0.273 0.000 1.260 21 S CA -0.613 57.702 58.200 0.191 0.000 1.010 21 S CB 1.942 65.207 63.200 0.109 0.000 0.965 21 S HN 0.758 nan 8.310 nan 0.000 0.534 22 c N 3.148 121.894 118.600 0.244 0.000 2.679 22 c HA 0.696 5.266 4.570 0.000 0.000 0.354 22 c C -0.280 173.862 174.090 0.087 0.000 1.067 22 c CA -0.246 56.172 56.329 0.150 0.000 1.317 22 c CB -0.103 42.453 42.510 0.075 0.000 1.843 22 c HN 1.076 nan 8.230 nan 0.000 0.459 23 S N 4.441 120.177 115.700 0.061 0.000 2.475 23 S HA 0.924 5.394 4.470 0.000 0.000 0.298 23 S C 0.167 174.782 174.600 0.025 0.000 1.119 23 S CA 0.169 58.396 58.200 0.045 0.000 1.085 23 S CB 1.788 65.014 63.200 0.044 0.000 1.028 23 S HN 1.348 nan 8.310 nan 0.000 0.489 24 G N 1.345 110.156 108.800 0.018 0.000 3.247 24 G HA2 0.787 4.747 3.960 0.000 0.000 0.199 24 G HA3 0.787 4.747 3.960 0.000 0.000 0.199 24 G C -0.530 174.375 174.900 0.009 0.000 1.172 24 G CA -0.211 44.893 45.100 0.006 0.000 0.844 24 G HN 1.434 nan 8.290 nan 0.000 0.619 25 S N -2.029 113.674 115.700 0.005 0.000 2.732 25 S HA 0.515 4.985 4.470 0.000 0.000 0.293 25 S C 1.285 175.892 174.600 0.011 0.000 1.159 25 S CA 0.736 58.941 58.200 0.007 0.000 0.847 25 S CB 1.225 64.426 63.200 0.002 0.000 1.169 25 S HN 1.352 nan 8.310 nan 0.000 0.501 26 S N 0.721 116.429 115.700 0.013 0.000 2.442 26 S HA -0.104 4.366 4.470 0.000 0.000 0.236 26 S C 1.779 176.392 174.600 0.022 0.000 1.007 26 S CA 1.253 59.464 58.200 0.018 0.000 0.965 26 S CB -1.062 62.148 63.200 0.017 0.000 0.773 26 S HN 1.180 nan 8.310 nan 0.000 0.504 27 S N 2.246 117.956 115.700 0.016 0.000 2.496 27 S HA 0.019 4.489 4.470 0.000 0.000 0.224 27 S C 1.201 175.816 174.600 0.024 0.000 0.996 27 S CA 0.478 58.690 58.200 0.020 0.000 0.927 27 S CB -0.504 62.698 63.200 0.004 0.000 0.774 27 S HN 0.829 nan 8.310 nan 0.000 0.524 28 N N 1.752 120.459 118.700 0.012 0.000 2.683 28 N HA 0.322 5.062 4.740 0.000 0.000 0.220 28 N C 1.416 176.942 175.510 0.027 0.000 1.163 28 N CA 0.013 53.070 53.050 0.012 0.000 1.149 28 N CB -0.730 37.737 38.487 -0.032 0.000 1.495 28 N HN 0.174 nan 8.380 nan 0.000 0.550 29 I N 0.852 121.428 120.570 0.010 0.000 2.264 29 I HA -0.145 4.025 4.170 0.000 0.000 0.248 29 I C 2.326 178.461 176.117 0.030 0.000 1.111 29 I CA 1.653 62.963 61.300 0.018 0.000 1.382 29 I CB -0.880 37.127 38.000 0.012 0.000 1.060 29 I HN 0.539 nan 8.210 nan 0.000 0.418 30 G N -0.195 108.621 108.800 0.027 0.000 2.432 30 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 30 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 30 G C 1.713 176.632 174.900 0.033 0.000 1.135 30 G CA 1.102 46.219 45.100 0.029 0.000 0.767 30 G HN 0.404 nan 8.290 nan 0.000 0.550 31 S N -0.455 115.269 115.700 0.040 0.000 2.514 31 S HA 0.171 4.641 4.470 0.000 0.000 0.223 31 S C 0.566 175.196 174.600 0.051 0.000 1.046 31 S CA -0.325 57.902 58.200 0.045 0.000 0.914 31 S CB 0.298 63.531 63.200 0.055 0.000 0.807 31 S HN 0.473 nan 8.310 nan 0.000 0.497 32 N N 0.873 119.611 118.700 0.062 0.000 2.312 32 N HA 0.415 5.155 4.740 0.000 0.000 0.296 32 N C -0.778 174.768 175.510 0.060 0.000 1.193 32 N CA -0.600 52.493 53.050 0.072 0.000 0.773 32 N CB 1.485 40.051 38.487 0.132 0.000 1.435 32 N HN 0.070 nan 8.380 nan 0.000 0.484 33 T N -1.601 112.988 114.554 0.058 0.000 2.898 33 T HA 0.332 4.682 4.350 0.000 0.000 0.301 33 T C 0.095 174.825 174.700 0.048 0.000 1.049 33 T CA -0.596 61.538 62.100 0.056 0.000 1.095 33 T CB 0.573 69.479 68.868 0.063 0.000 0.976 33 T HN 0.074 nan 8.240 nan 0.000 0.539 34 V N 2.819 122.758 119.914 0.041 0.000 2.472 34 V HA 0.412 4.532 4.120 0.000 0.000 0.290 34 V C 0.063 176.153 176.094 -0.007 0.000 1.037 34 V CA -0.953 61.335 62.300 -0.020 0.000 0.908 34 V CB 1.236 33.037 31.823 -0.037 0.000 0.985 34 V HN 0.983 nan 8.190 nan 0.000 0.454 35 N N 2.527 121.168 118.700 -0.098 0.000 2.404 35 N HA 0.666 5.406 4.740 0.000 0.000 0.297 35 N C -1.603 173.756 175.510 -0.251 0.000 1.163 35 N CA -0.637 52.365 53.050 -0.080 0.000 0.864 35 N CB 1.788 40.224 38.487 -0.084 0.000 1.247 35 N HN 0.567 nan 8.380 nan 0.000 0.510 36 W N 0.758 121.982 121.300 -0.128 0.000 2.819 36 W HA 0.461 5.121 4.660 -0.000 0.000 0.337 36 W C -1.151 175.239 176.519 -0.216 0.000 1.077 36 W CA -0.475 56.862 57.345 -0.012 0.000 1.226 36 W CB 0.891 30.399 29.460 0.081 0.000 1.419 36 W HN 0.373 nan 8.180 nan 0.000 0.502 37 Y N 1.228 121.808 120.300 0.467 0.000 2.429 37 Y HA 0.404 4.954 4.550 0.000 0.000 0.342 37 Y C 0.022 176.077 175.900 0.258 0.000 1.004 37 Y CA -1.263 57.028 58.100 0.318 0.000 1.075 37 Y CB 2.089 40.718 38.460 0.281 0.000 1.214 37 Y HN 0.292 nan 8.280 nan 0.000 0.455 38 Q N 2.882 122.805 119.800 0.204 0.000 2.316 38 Q HA 0.346 4.686 4.340 0.000 0.000 0.264 38 Q C -1.442 174.515 176.000 -0.070 0.000 0.987 38 Q CA -0.859 54.854 55.803 -0.151 0.000 0.852 38 Q CB 1.666 30.274 28.738 -0.216 0.000 1.287 38 Q HN 0.799 nan 8.270 nan 0.000 0.448 39 Q N 5.361 125.079 119.800 -0.136 0.000 2.464 39 Q HA 0.348 4.688 4.340 0.000 0.000 0.256 39 Q C -1.190 174.769 176.000 -0.068 0.000 1.020 39 Q CA -0.405 55.382 55.803 -0.027 0.000 0.716 39 Q CB 0.889 29.681 28.738 0.090 0.000 1.230 39 Q HN 0.717 nan 8.270 nan 0.000 0.494 40 L N 4.273 125.464 121.223 -0.052 0.000 2.467 40 L HA 0.298 4.638 4.340 0.000 0.000 0.270 40 L C -1.948 174.920 176.870 -0.003 0.000 1.205 40 L CA -1.887 52.938 54.840 -0.025 0.000 0.828 40 L CB -0.050 42.005 42.059 -0.006 0.000 1.101 40 L HN 0.479 nan 8.230 nan 0.000 0.479 41 P HA 0.023 nan 4.420 nan 0.000 0.264 41 P C 0.662 177.967 177.300 0.009 0.000 1.193 41 P CA 0.729 63.840 63.100 0.017 0.000 0.763 41 P CB 0.652 32.367 31.700 0.024 0.000 0.810 42 G N 1.607 110.412 108.800 0.008 0.000 2.148 42 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 42 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 42 G C 0.288 175.186 174.900 -0.004 0.000 0.981 42 G CA 0.497 45.598 45.100 0.001 0.000 0.670 42 G HN 0.845 nan 8.290 nan 0.000 0.528 43 T N -2.701 111.851 114.554 -0.004 0.000 2.926 43 T HA 0.882 5.232 4.350 0.000 0.000 0.289 43 T C 0.347 175.038 174.700 -0.015 0.000 1.054 43 T CA 0.373 62.469 62.100 -0.007 0.000 1.015 43 T CB 2.077 70.943 68.868 -0.003 0.000 1.167 43 T HN 1.727 nan 8.240 nan 0.000 0.526 44 A N 1.660 124.470 122.820 -0.017 0.000 2.386 44 A HA 0.652 4.972 4.320 0.000 0.000 0.248 44 A C -2.348 175.228 177.584 -0.013 0.000 1.082 44 A CA -1.393 50.626 52.037 -0.029 0.000 0.789 44 A CB -1.001 17.983 19.000 -0.026 0.000 1.025 44 A HN 0.738 nan 8.150 nan 0.000 0.490 45 P HA 0.210 nan 4.420 nan 0.000 0.267 45 P C -0.768 176.596 177.300 0.107 0.000 1.200 45 P CA 0.154 63.274 63.100 0.034 0.000 0.772 45 P CB 0.387 32.047 31.700 -0.067 0.000 0.855 46 K N 1.818 122.319 120.400 0.169 0.000 2.318 46 K HA 0.570 4.890 4.320 0.000 0.000 0.249 46 K C -0.994 175.760 176.600 0.257 0.000 0.942 46 K CA -1.242 55.150 56.287 0.175 0.000 0.808 46 K CB 1.147 33.691 32.500 0.073 0.000 1.189 46 K HN 0.131 nan 8.250 nan 0.000 0.428 47 L N 3.423 124.770 121.223 0.205 0.000 2.462 47 L HA 0.091 4.431 4.340 0.000 0.000 0.272 47 L C 0.194 177.063 176.870 -0.001 0.000 1.166 47 L CA 0.046 54.892 54.840 0.011 0.000 0.880 47 L CB 0.723 42.796 42.059 0.023 0.000 1.142 47 L HN 0.951 nan 8.230 nan 0.000 0.473 48 L N 5.758 126.961 121.223 -0.032 0.000 2.445 48 L HA 0.455 4.795 4.340 0.000 0.000 0.207 48 L C -0.119 176.764 176.870 0.022 0.000 1.053 48 L CA 0.652 55.476 54.840 -0.027 0.000 0.841 48 L CB 0.407 42.464 42.059 -0.003 0.000 1.074 48 L HN 0.463 nan 8.230 nan 0.000 0.479 49 I N -0.178 120.447 120.570 0.092 0.000 2.722 49 I HA 0.292 4.462 4.170 0.000 0.000 0.295 49 I C -1.267 174.941 176.117 0.151 0.000 1.161 49 I CA -0.624 60.742 61.300 0.110 0.000 1.032 49 I CB 1.743 39.863 38.000 0.200 0.000 1.244 49 I HN 0.115 nan 8.210 nan 0.000 0.421 50 Y N 0.936 121.261 120.300 0.042 0.000 2.576 50 Y HA 0.752 5.302 4.550 -0.000 0.000 0.346 50 Y C 0.673 176.601 175.900 0.046 0.000 1.018 50 Y CA -1.313 56.800 58.100 0.021 0.000 1.050 50 Y CB 1.487 39.944 38.460 -0.005 0.000 1.280 50 Y HN 0.808 nan 8.280 nan 0.000 0.474 51 G N 2.759 111.651 108.800 0.153 0.000 2.338 51 G HA2 -0.368 3.592 3.960 0.000 0.000 0.296 51 G HA3 -0.368 3.592 3.960 0.000 0.000 0.296 51 G C 0.143 175.044 174.900 0.002 0.000 1.040 51 G CA 0.980 46.124 45.100 0.073 0.000 1.004 51 G HN 1.303 nan 8.290 nan 0.000 0.509 52 N N -1.724 117.011 118.700 0.057 0.000 1.771 52 N HA -0.315 4.425 4.740 0.000 0.000 0.215 52 N C 1.123 176.677 175.510 0.073 0.000 0.901 52 N CA 2.213 55.318 53.050 0.091 0.000 4.070 52 N CB -1.140 37.382 38.487 0.059 0.000 0.698 52 N HN 1.020 nan 8.380 nan 0.000 0.274 53 N N -0.871 117.809 118.700 -0.033 0.000 2.193 53 N HA 0.066 4.806 4.740 0.000 0.000 0.236 53 N C -1.219 174.197 175.510 -0.157 0.000 1.347 53 N CA -0.345 52.668 53.050 -0.061 0.000 0.812 53 N CB 0.545 39.011 38.487 -0.035 0.000 1.297 53 N HN 0.068 nan 8.380 nan 0.000 0.499 54 Q N 1.526 121.121 119.800 -0.343 0.000 2.241 54 Q HA 0.354 4.694 4.340 0.000 0.000 0.254 54 Q C -0.523 175.190 176.000 -0.478 0.000 0.917 54 Q CA -0.047 55.417 55.803 -0.565 0.000 0.919 54 Q CB 2.123 30.132 28.738 -1.214 0.000 1.237 54 Q HN 0.257 nan 8.270 nan 0.000 0.434 55 R N 2.450 122.830 120.500 -0.200 0.000 2.294 55 R HA 0.445 4.785 4.340 0.000 0.000 0.319 55 R C -2.163 174.219 176.300 0.136 0.000 0.984 55 R CA -1.710 54.380 56.100 -0.016 0.000 0.861 55 R CB 0.744 31.056 30.300 0.020 0.000 1.104 55 R HN 0.351 nan 8.270 nan 0.000 0.451 56 P HA -0.005 nan 4.420 nan 0.000 0.269 56 P C -0.579 176.788 177.300 0.112 0.000 1.217 56 P CA -0.054 63.173 63.100 0.211 0.000 0.783 56 P CB 0.577 32.364 31.700 0.145 0.000 0.898 57 S N 0.876 116.629 115.700 0.089 0.000 2.546 57 S HA 0.318 4.788 4.470 0.000 0.000 0.290 57 S C 1.498 176.128 174.600 0.049 0.000 1.290 57 S CA 1.121 59.358 58.200 0.062 0.000 1.069 57 S CB -0.493 62.736 63.200 0.048 0.000 0.846 57 S HN 0.909 nan 8.310 nan 0.000 0.495 58 G N 1.825 110.653 108.800 0.047 0.000 2.254 58 G HA2 -0.237 3.723 3.960 0.000 0.000 0.225 58 G HA3 -0.237 3.723 3.960 0.000 0.000 0.225 58 G C 0.062 174.990 174.900 0.047 0.000 1.003 58 G CA -0.163 44.962 45.100 0.043 0.000 0.622 58 G HN 0.737 nan 8.290 nan 0.000 0.507 59 V N 3.753 123.693 119.914 0.043 0.000 2.455 59 V HA 0.447 4.567 4.120 0.000 0.000 0.273 59 V C -1.315 174.850 176.094 0.118 0.000 1.045 59 V CA -1.099 61.224 62.300 0.039 0.000 0.976 59 V CB 1.157 32.969 31.823 -0.018 0.000 0.993 59 V HN 0.219 nan 8.190 nan 0.000 0.475 60 P HA 0.131 nan 4.420 nan 0.000 0.272 60 P C 0.515 177.934 177.300 0.198 0.000 1.230 60 P CA -0.292 62.928 63.100 0.198 0.000 0.788 60 P CB 0.684 32.519 31.700 0.225 0.000 0.949 61 D N 1.078 121.535 120.400 0.094 0.000 2.310 61 D HA -0.133 4.507 4.640 0.000 0.000 0.212 61 D C 1.575 177.880 176.300 0.009 0.000 0.965 61 D CA 0.792 54.822 54.000 0.051 0.000 0.879 61 D CB 0.037 40.848 40.800 0.018 0.000 0.921 61 D HN 0.360 nan 8.370 nan 0.000 0.510 62 R N -0.800 119.676 120.500 -0.040 0.000 2.280 62 R HA -0.020 4.320 4.340 0.000 0.000 0.207 62 R C 0.112 176.219 176.300 -0.323 0.000 1.043 62 R CA 0.180 56.167 56.100 -0.188 0.000 1.006 62 R CB -0.586 29.561 30.300 -0.255 0.000 0.885 62 R HN 0.053 nan 8.270 nan 0.000 0.467 63 F N 2.374 122.287 119.950 -0.061 0.000 2.424 63 F HA 0.246 4.773 4.527 -0.000 0.000 0.356 63 F C 0.430 176.164 175.800 -0.111 0.000 1.110 63 F CA -0.348 57.594 58.000 -0.097 0.000 1.161 63 F CB 1.502 40.466 39.000 -0.060 0.000 1.115 63 F HN 0.046 nan 8.300 nan 0.000 0.507 64 S N 1.723 117.414 115.700 -0.015 0.000 2.540 64 S HA 0.900 5.370 4.470 0.000 0.000 0.275 64 S C -0.580 173.948 174.600 -0.120 0.000 1.123 64 S CA -0.831 57.338 58.200 -0.052 0.000 0.907 64 S CB 1.700 64.864 63.200 -0.060 0.000 1.081 64 S HN 0.857 nan 8.310 nan 0.000 0.476 65 G N 0.665 109.413 108.800 -0.087 0.000 2.473 65 G HA2 0.759 4.719 3.960 0.000 0.000 0.321 65 G HA3 0.759 4.719 3.960 0.000 0.000 0.321 65 G C -0.645 174.259 174.900 0.007 0.000 1.200 65 G CA -0.596 44.461 45.100 -0.072 0.000 0.963 65 G HN 1.596 nan 8.290 nan 0.000 0.483 66 S N -0.485 115.254 115.700 0.064 0.000 2.607 66 S HA 0.780 5.250 4.470 0.000 0.000 0.273 66 S C -1.111 173.562 174.600 0.122 0.000 1.148 66 S CA -0.968 57.273 58.200 0.068 0.000 0.833 66 S CB 2.502 65.720 63.200 0.030 0.000 1.130 66 S HN 0.813 nan 8.310 nan 0.000 0.470 67 K N 0.103 120.556 120.400 0.089 0.000 2.464 67 K HA 0.674 4.994 4.320 0.000 0.000 0.253 67 K C -1.762 174.874 176.600 0.060 0.000 0.933 67 K CA -0.400 55.941 56.287 0.090 0.000 0.801 67 K CB 2.128 34.678 32.500 0.083 0.000 1.271 67 K HN 0.737 nan 8.250 nan 0.000 0.430 68 S N 2.593 118.328 115.700 0.057 0.000 2.737 68 S HA 0.542 5.012 4.470 0.000 0.000 0.269 68 S C 0.144 174.768 174.600 0.039 0.000 1.150 68 S CA 0.464 58.689 58.200 0.041 0.000 1.077 68 S CB 0.605 63.827 63.200 0.037 0.000 1.075 68 S HN 1.123 nan 8.310 nan 0.000 0.476 69 G N 4.010 112.830 108.800 0.033 0.000 2.596 69 G HA2 -0.361 3.599 3.960 0.000 0.000 0.304 69 G HA3 -0.361 3.599 3.960 0.000 0.000 0.304 69 G C 0.892 175.812 174.900 0.032 0.000 1.189 69 G CA 1.230 46.347 45.100 0.029 0.000 0.986 69 G HN 1.786 nan 8.290 nan 0.000 0.548 70 T N -1.871 112.701 114.554 0.030 0.000 3.163 70 T HA 0.619 4.969 4.350 0.000 0.000 0.252 70 T C 0.672 175.394 174.700 0.035 0.000 1.056 70 T CA 1.121 63.238 62.100 0.029 0.000 0.947 70 T CB 0.190 69.072 68.868 0.023 0.000 1.016 70 T HN 0.829 nan 8.240 nan 0.000 0.554 71 S N 0.561 116.289 115.700 0.047 0.000 2.600 71 S HA 0.879 5.349 4.470 0.000 0.000 0.300 71 S C -0.486 174.169 174.600 0.093 0.000 1.087 71 S CA -0.764 57.475 58.200 0.065 0.000 0.965 71 S CB 1.846 65.085 63.200 0.064 0.000 1.089 71 S HN 0.708 nan 8.310 nan 0.000 0.496 72 A N 0.977 123.882 122.820 0.141 0.000 2.485 72 A HA 0.936 5.256 4.320 0.000 0.000 0.292 72 A C -0.754 177.032 177.584 0.337 0.000 1.147 72 A CA -0.757 51.419 52.037 0.232 0.000 0.750 72 A CB 1.862 21.017 19.000 0.259 0.000 1.331 72 A HN 0.668 nan 8.150 nan 0.000 0.419 73 S N -0.690 115.223 115.700 0.354 0.000 2.533 73 S HA 0.583 5.053 4.470 0.000 0.000 0.271 73 S C -2.004 172.529 174.600 -0.111 0.000 1.143 73 S CA -0.403 57.910 58.200 0.189 0.000 0.891 73 S CB 1.197 64.434 63.200 0.060 0.000 1.105 73 S HN 1.397 nan 8.310 nan 0.000 0.468 74 L N 4.432 125.315 121.223 -0.567 0.000 2.296 74 L HA 0.902 5.242 4.340 0.000 0.000 0.286 74 L C -0.229 176.372 176.870 -0.448 0.000 1.023 74 L CA -0.059 54.273 54.840 -0.847 0.000 0.812 74 L CB 1.056 42.156 42.059 -1.598 0.000 1.223 74 L HN 0.780 nan 8.230 nan 0.000 0.421 75 A N 6.427 129.058 122.820 -0.315 0.000 2.330 75 A HA 0.796 5.116 4.320 0.000 0.000 0.327 75 A C -0.778 176.649 177.584 -0.261 0.000 1.155 75 A CA -0.474 51.420 52.037 -0.239 0.000 0.803 75 A CB 0.572 19.473 19.000 -0.166 0.000 1.208 75 A HN 0.682 nan 8.150 nan 0.000 0.477 76 I N 2.838 123.232 120.570 -0.292 0.000 2.411 76 I HA 0.273 4.443 4.170 0.000 0.000 0.284 76 I C 0.523 176.450 176.117 -0.317 0.000 1.012 76 I CA -0.306 60.750 61.300 -0.408 0.000 1.119 76 I CB 1.852 39.583 38.000 -0.448 0.000 1.261 76 I HN 0.713 nan 8.210 nan 0.000 0.448 77 S N 3.693 119.209 115.700 -0.306 0.000 2.672 77 S HA 0.664 5.134 4.470 0.000 0.000 0.276 77 S C 0.954 175.425 174.600 -0.215 0.000 1.207 77 S CA 0.077 58.150 58.200 -0.211 0.000 1.002 77 S CB 1.615 64.720 63.200 -0.158 0.000 0.998 77 S HN 1.142 nan 8.310 nan 0.000 0.542 78 G N 0.226 108.940 108.800 -0.143 0.000 2.323 78 G HA2 -0.219 3.741 3.960 0.000 0.000 0.292 78 G HA3 -0.219 3.741 3.960 0.000 0.000 0.292 78 G C -0.166 174.660 174.900 -0.123 0.000 1.040 78 G CA 0.172 45.202 45.100 -0.115 0.000 0.942 78 G HN 1.186 nan 8.290 nan 0.000 0.506 79 L N -0.097 121.053 121.223 -0.121 0.000 2.615 79 L HA 0.264 4.604 4.340 0.000 0.000 0.284 79 L C 0.644 177.486 176.870 -0.047 0.000 1.237 79 L CA 0.950 55.730 54.840 -0.100 0.000 0.905 79 L CB 0.373 42.387 42.059 -0.075 0.000 1.149 79 L HN 0.532 nan 8.230 nan 0.000 0.499 80 Q N 3.016 122.804 119.800 -0.019 0.000 2.387 80 Q HA 0.327 4.667 4.340 0.000 0.000 0.273 80 Q C 0.947 176.977 176.000 0.049 0.000 1.089 80 Q CA -0.606 55.207 55.803 0.016 0.000 0.824 80 Q CB 1.793 30.547 28.738 0.027 0.000 1.367 80 Q HN 0.744 nan 8.270 nan 0.000 0.443 81 S N 1.362 117.090 115.700 0.048 0.000 2.387 81 S HA -0.191 4.279 4.470 0.000 0.000 0.230 81 S C 1.395 176.044 174.600 0.081 0.000 1.035 81 S CA 1.787 60.024 58.200 0.062 0.000 1.014 81 S CB -0.076 63.151 63.200 0.044 0.000 0.836 81 S HN 0.691 nan 8.310 nan 0.000 0.466 82 E N 1.185 121.434 120.200 0.081 0.000 2.478 82 E HA -0.130 4.220 4.350 0.000 0.000 0.198 82 E C 0.222 176.908 176.600 0.144 0.000 1.046 82 E CA 0.756 57.213 56.400 0.095 0.000 0.870 82 E CB -0.328 29.423 29.700 0.084 0.000 0.818 82 E HN 0.418 nan 8.360 nan 0.000 0.527 83 D N 1.605 122.112 120.400 0.179 0.000 2.363 83 D HA -0.061 4.579 4.640 0.000 0.000 0.220 83 D C 0.333 176.813 176.300 0.300 0.000 0.994 83 D CA 0.323 54.497 54.000 0.290 0.000 0.890 83 D CB -0.139 40.819 40.800 0.263 0.000 0.906 83 D HN 0.420 nan 8.370 nan 0.000 0.530 84 E N 0.715 121.033 120.200 0.197 0.000 2.415 84 E HA 0.273 4.623 4.350 0.000 0.000 0.260 84 E C -0.619 176.073 176.600 0.154 0.000 1.016 84 E CA -0.210 56.301 56.400 0.185 0.000 0.924 84 E CB 0.294 30.079 29.700 0.141 0.000 0.961 84 E HN 0.112 nan 8.360 nan 0.000 0.459 85 A N 4.611 127.531 122.820 0.167 0.000 2.490 85 A HA 0.263 4.583 4.320 0.000 0.000 0.292 85 A C -1.661 175.915 177.584 -0.014 0.000 1.047 85 A CA -0.928 51.109 52.037 0.000 0.000 0.632 85 A CB 1.064 19.940 19.000 -0.207 0.000 1.323 85 A HN 0.632 nan 8.150 nan 0.000 0.448 86 D N 0.438 120.766 120.400 -0.121 0.000 2.198 86 D HA 0.550 5.190 4.640 0.000 0.000 0.245 86 D C -1.414 174.705 176.300 -0.302 0.000 1.079 86 D CA 0.738 54.666 54.000 -0.120 0.000 0.854 86 D CB 1.020 41.786 40.800 -0.057 0.000 1.148 86 D HN 0.366 nan 8.370 nan 0.000 0.456 87 Y N 1.190 121.418 120.300 -0.120 0.000 2.393 87 Y HA 0.334 4.884 4.550 -0.000 0.000 0.341 87 Y C -0.496 175.349 175.900 -0.091 0.000 0.988 87 Y CA -0.796 57.343 58.100 0.065 0.000 1.078 87 Y CB 1.309 39.878 38.460 0.182 0.000 1.203 87 Y HN 0.247 nan 8.280 nan 0.000 0.453 88 Y N 1.884 122.476 120.300 0.486 0.000 2.350 88 Y HA 0.488 5.038 4.550 0.000 0.000 0.338 88 Y C 0.142 176.209 175.900 0.278 0.000 0.961 88 Y CA -1.402 56.914 58.100 0.360 0.000 1.100 88 Y CB 1.227 39.856 38.460 0.282 0.000 1.179 88 Y HN 0.766 nan 8.280 nan 0.000 0.454 89 c N 0.984 119.566 118.600 -0.029 0.000 2.422 89 c HA 1.002 5.572 4.570 0.000 0.000 0.364 89 c C 0.192 174.213 174.090 -0.115 0.000 1.251 89 c CA -0.562 55.386 56.329 -0.636 0.000 2.441 89 c CB 0.309 42.019 42.510 -1.333 0.000 2.393 89 c HN 1.042 nan 8.230 nan 0.000 0.606 90 A N 0.826 123.509 122.820 -0.227 0.000 2.604 90 A HA 0.992 5.312 4.320 0.000 0.000 0.295 90 A C -0.678 176.804 177.584 -0.169 0.000 1.067 90 A CA 0.150 52.083 52.037 -0.174 0.000 0.683 90 A CB 0.982 19.923 19.000 -0.099 0.000 1.281 90 A HN 2.714 nan 8.150 nan 0.000 0.407 91 A N 0.685 123.408 122.820 -0.163 0.000 2.601 91 A HA 0.665 4.985 4.320 0.000 0.000 0.291 91 A C -1.304 176.269 177.584 -0.018 0.000 1.075 91 A CA -0.392 51.615 52.037 -0.050 0.000 0.671 91 A CB 0.593 19.571 19.000 -0.037 0.000 1.277 91 A HN 1.672 nan 8.150 nan 0.000 0.417 92 W N 1.953 123.199 121.300 -0.091 0.000 2.190 92 W HA 0.363 5.023 4.660 0.000 0.000 0.330 92 W C -1.183 175.299 176.519 -0.063 0.000 1.299 92 W CA 0.769 58.068 57.345 -0.077 0.000 1.215 92 W CB 0.995 30.425 29.460 -0.050 0.000 1.147 92 W HN 0.728 nan 8.180 nan 0.000 0.563 93 D N 4.153 124.243 120.400 -0.516 0.000 2.381 93 D HA 0.043 4.683 4.640 0.000 0.000 0.235 93 D C 0.513 176.675 176.300 -0.230 0.000 1.068 93 D CA -0.228 53.605 54.000 -0.278 0.000 0.832 93 D CB 1.154 41.786 40.800 -0.280 0.000 1.101 93 D HN 0.319 nan 8.370 nan 0.000 0.515 94 D N 1.518 121.949 120.400 0.052 0.000 2.178 94 D HA -0.149 4.491 4.640 0.000 0.000 0.202 94 D C 1.671 178.000 176.300 0.048 0.000 0.974 94 D CA 0.772 54.858 54.000 0.145 0.000 0.841 94 D CB 0.217 41.102 40.800 0.142 0.000 0.953 94 D HN 0.331 nan 8.370 nan 0.000 0.478 95 S N -0.365 115.330 115.700 -0.009 0.000 2.387 95 S HA 0.005 4.475 4.470 0.000 0.000 0.226 95 S C 1.877 176.448 174.600 -0.049 0.000 1.026 95 S CA 0.428 58.616 58.200 -0.019 0.000 0.972 95 S CB -0.024 63.163 63.200 -0.023 0.000 0.814 95 S HN 0.159 nan 8.310 nan 0.000 0.477 96 L N 1.084 122.242 121.223 -0.109 0.000 2.509 96 L HA 0.236 4.576 4.340 0.000 0.000 0.222 96 L C 0.127 176.890 176.870 -0.178 0.000 1.123 96 L CA -0.008 54.748 54.840 -0.140 0.000 0.856 96 L CB -0.430 41.522 42.059 -0.179 0.000 0.985 96 L HN 0.251 nan 8.230 nan 0.000 0.456 97 N N 1.296 119.880 118.700 -0.193 0.000 2.738 97 N HA -0.133 4.607 4.740 0.000 0.000 0.249 97 N C -0.015 175.229 175.510 -0.443 0.000 1.047 97 N CA 1.034 54.010 53.050 -0.123 0.000 0.707 97 N CB -1.253 37.264 38.487 0.051 0.000 0.937 97 N HN 0.571 nan 8.380 nan 0.000 0.545 98 G N -1.270 106.848 108.800 -1.135 0.000 2.523 98 G HA2 0.532 4.492 3.960 0.000 0.000 0.291 98 G HA3 0.532 4.492 3.960 0.000 0.000 0.291 98 G C -3.378 170.703 174.900 -1.364 0.000 1.450 98 G CA -0.796 43.493 45.100 -1.353 0.000 0.790 98 G HN -0.070 nan 8.290 nan 0.000 0.496 99 P HA 0.417 nan 4.420 nan 0.000 0.271 99 P C 0.036 177.056 177.300 -0.466 0.000 1.216 99 P CA -0.278 62.524 63.100 -0.497 0.000 0.776 99 P CB 1.374 32.898 31.700 -0.294 0.000 0.881 100 V N 0.176 119.827 119.914 -0.439 0.000 3.001 100 V HA 0.684 4.804 4.120 0.000 0.000 0.314 100 V C -0.900 174.949 176.094 -0.409 0.000 1.099 100 V CA -0.938 61.168 62.300 -0.323 0.000 0.989 100 V CB 1.754 33.460 31.823 -0.195 0.000 1.040 100 V HN 0.239 nan 8.190 nan 0.000 0.434 101 F N 0.510 120.428 119.950 -0.054 0.000 2.579 101 F HA 0.846 5.373 4.527 0.000 0.000 0.324 101 F C 1.113 176.923 175.800 0.016 0.000 1.058 101 F CA -0.124 57.868 58.000 -0.014 0.000 0.944 101 F CB 2.232 41.212 39.000 -0.035 0.000 1.245 101 F HN 0.929 nan 8.300 nan 0.000 0.477 102 G N -0.042 108.924 108.800 0.277 0.000 2.599 102 G HA2 0.381 4.341 3.960 0.000 0.000 0.264 102 G HA3 0.381 4.341 3.960 0.000 0.000 0.264 102 G C 0.903 175.975 174.900 0.285 0.000 1.200 102 G CA -0.230 44.990 45.100 0.201 0.000 0.896 102 G HN 0.927 nan 8.290 nan 0.000 0.536 103 G N -1.357 107.555 108.800 0.188 0.000 2.650 103 G HA2 0.467 4.427 3.960 0.000 0.000 0.214 103 G HA3 0.467 4.427 3.960 0.000 0.000 0.214 103 G C 0.968 175.982 174.900 0.189 0.000 1.136 103 G CA 0.941 46.151 45.100 0.183 0.000 0.789 103 G HN 1.970 nan 8.290 nan 0.000 0.536 104 G N -1.723 107.107 108.800 0.049 0.000 2.788 104 G HA2 0.149 4.109 3.960 0.000 0.000 0.686 104 G HA3 0.149 4.109 3.960 0.000 0.000 0.686 104 G C -0.587 174.215 174.900 -0.163 0.000 1.147 104 G CA -0.389 44.455 45.100 -0.427 0.000 0.755 104 G HN 0.575 nan 8.290 nan 0.000 0.634 105 T N 1.846 116.316 114.554 -0.140 0.000 2.812 105 T HA 0.546 4.896 4.350 0.000 0.000 0.282 105 T C 0.119 174.849 174.700 0.049 0.000 0.990 105 T CA -0.588 61.522 62.100 0.016 0.000 0.960 105 T CB 1.680 70.609 68.868 0.101 0.000 0.948 105 T HN 0.721 nan 8.240 nan 0.000 0.438 106 K N 3.348 123.779 120.400 0.052 0.000 2.284 106 K HA 0.417 4.737 4.320 0.000 0.000 0.287 106 K C -0.850 175.821 176.600 0.118 0.000 1.081 106 K CA -0.871 55.467 56.287 0.086 0.000 0.910 106 K CB 0.018 32.556 32.500 0.064 0.000 1.088 106 K HN 0.407 nan 8.250 nan 0.000 0.478 107 L N 5.127 126.467 121.223 0.194 0.000 2.265 107 L HA 0.448 4.788 4.340 0.000 0.000 0.288 107 L C -0.655 176.303 176.870 0.147 0.000 1.058 107 L CA 0.315 55.254 54.840 0.165 0.000 0.809 107 L CB 0.807 43.003 42.059 0.229 0.000 1.179 107 L HN 0.826 nan 8.230 nan 0.000 0.429 108 T N 2.254 116.868 114.554 0.101 0.000 2.855 108 T HA 0.688 5.038 4.350 0.000 0.000 0.281 108 T C -0.388 174.370 174.700 0.097 0.000 1.007 108 T CA -0.814 61.351 62.100 0.108 0.000 1.009 108 T CB 1.518 70.439 68.868 0.088 0.000 0.983 108 T HN 0.314 nan 8.240 nan 0.000 0.455 109 V N 4.398 124.384 119.914 0.119 0.000 2.347 109 V HA 0.347 4.467 4.120 0.000 0.000 0.280 109 V C 0.456 176.632 176.094 0.136 0.000 1.021 109 V CA -0.873 61.489 62.300 0.102 0.000 0.847 109 V CB 0.636 32.514 31.823 0.092 0.000 0.990 109 V HN 0.823 nan 8.190 nan 0.000 0.444 110 L N 3.209 124.505 121.223 0.121 0.000 2.475 110 L HA 0.497 4.837 4.340 0.000 0.000 0.250 110 L C 1.427 178.390 176.870 0.156 0.000 1.224 110 L CA -0.005 54.941 54.840 0.175 0.000 0.821 110 L CB 0.155 42.288 42.059 0.123 0.000 1.141 110 L HN 0.743 nan 8.230 nan 0.000 0.494 111 G N -0.426 108.484 108.800 0.183 0.000 2.667 111 G HA2 0.364 4.324 3.960 0.000 0.000 0.250 111 G HA3 0.364 4.324 3.960 0.000 0.000 0.250 111 G C -0.081 174.844 174.900 0.043 0.000 1.212 111 G CA -0.132 44.999 45.100 0.052 0.000 0.874 111 G HN 0.847 nan 8.290 nan 0.000 0.561 112 A N -0.117 122.710 122.820 0.010 0.000 2.603 112 A HA 0.393 4.713 4.320 0.000 0.000 0.235 112 A C 1.931 179.526 177.584 0.019 0.000 1.035 112 A CA 0.893 52.936 52.037 0.010 0.000 0.755 112 A CB -0.128 18.870 19.000 -0.003 0.000 0.954 112 A HN 1.863 nan 8.150 nan 0.000 0.511 113 A N 2.936 125.766 122.820 0.015 0.000 1.940 113 A HA 0.085 4.405 4.320 0.000 0.000 0.219 113 A C 2.198 179.790 177.584 0.013 0.000 1.176 113 A CA 2.230 54.276 52.037 0.015 0.000 0.631 113 A CB -0.767 18.238 19.000 0.007 0.000 0.814 113 A HN 1.937 nan 8.150 nan 0.000 0.446 114 A N -1.409 121.415 122.820 0.008 0.000 2.235 114 A HA 0.435 4.755 4.320 0.000 0.000 0.208 114 A C 1.222 178.811 177.584 0.008 0.000 1.172 114 A CA 1.054 53.094 52.037 0.006 0.000 0.786 114 A CB -1.088 17.913 19.000 0.002 0.000 0.804 114 A HN 2.066 nan 8.150 nan 0.000 0.479 115 G N -0.542 108.266 108.800 0.013 0.000 2.992 115 G HA2 0.093 4.053 3.960 0.000 0.000 0.677 115 G HA3 0.093 4.053 3.960 0.000 0.000 0.677 115 G C -0.696 174.207 174.900 0.004 0.000 1.191 115 G CA -0.242 44.867 45.100 0.016 0.000 1.178 115 G HN 0.543 nan 8.290 nan 0.000 0.506 116 Q N 2.049 121.861 119.800 0.020 0.000 2.294 116 Q HA 0.624 4.964 4.340 0.000 0.000 0.257 116 Q C -1.690 174.316 176.000 0.010 0.000 0.955 116 Q CA -1.283 54.481 55.803 -0.065 0.000 0.936 116 Q CB 0.742 29.331 28.738 -0.249 0.000 1.188 116 Q HN 0.478 nan 8.270 nan 0.000 0.420 117 P HA 0.023 nan 4.420 nan 0.000 0.268 117 P C -1.096 176.294 177.300 0.149 0.000 1.205 117 P CA -0.176 62.958 63.100 0.057 0.000 0.771 117 P CB 0.473 32.188 31.700 0.025 0.000 0.858 118 K N 1.718 122.236 120.400 0.196 0.000 2.436 118 K HA 0.418 4.738 4.320 0.000 0.000 0.275 118 K C -0.733 176.016 176.600 0.250 0.000 0.999 118 K CA -0.257 56.203 56.287 0.287 0.000 0.980 118 K CB 0.133 32.758 32.500 0.208 0.000 0.919 118 K HN 0.538 nan 8.250 nan 0.000 0.484 119 A N 2.970 125.981 122.820 0.317 0.000 2.353 119 A HA 0.608 4.928 4.320 0.000 0.000 0.299 119 A C -0.835 176.809 177.584 0.099 0.000 1.089 119 A CA -0.728 51.421 52.037 0.186 0.000 0.736 119 A CB 1.426 20.524 19.000 0.163 0.000 1.195 119 A HN 0.841 nan 8.150 nan 0.000 0.447 120 A N 4.149 127.005 122.820 0.060 0.000 2.407 120 A HA 0.691 5.011 4.320 0.000 0.000 0.248 120 A C -2.220 175.325 177.584 -0.065 0.000 1.082 120 A CA -1.254 50.767 52.037 -0.026 0.000 0.785 120 A CB -0.318 18.703 19.000 0.035 0.000 1.020 120 A HN 0.613 nan 8.150 nan 0.000 0.489 121 P HA 0.157 nan 4.420 nan 0.000 0.271 121 P C -0.501 176.799 177.300 0.000 0.000 1.216 121 P CA -0.028 63.065 63.100 -0.012 0.000 0.776 121 P CB 0.852 32.452 31.700 -0.167 0.000 0.881 122 S N 1.133 116.859 115.700 0.043 0.000 2.499 122 S HA 0.379 4.849 4.470 0.000 0.000 0.279 122 S C 0.016 174.616 174.600 -0.000 0.000 1.219 122 S CA -0.540 57.667 58.200 0.012 0.000 1.062 122 S CB 0.605 63.817 63.200 0.020 0.000 0.978 122 S HN 0.211 nan 8.310 nan 0.000 0.489 123 V N 3.495 123.385 119.914 -0.040 0.000 2.487 123 V HA 0.511 4.631 4.120 0.000 0.000 0.298 123 V C -0.090 175.950 176.094 -0.091 0.000 1.028 123 V CA -0.585 61.674 62.300 -0.068 0.000 0.860 123 V CB 2.007 33.766 31.823 -0.107 0.000 0.991 123 V HN 0.865 nan 8.190 nan 0.000 0.427 124 T N 6.006 120.500 114.554 -0.100 0.000 2.812 124 T HA 0.624 4.974 4.350 0.000 0.000 0.282 124 T C -0.946 173.627 174.700 -0.212 0.000 0.990 124 T CA -0.282 61.706 62.100 -0.186 0.000 0.960 124 T CB 1.382 70.138 68.868 -0.186 0.000 0.948 124 T HN 0.423 nan 8.240 nan 0.000 0.438 125 L N 4.380 125.438 121.223 -0.276 0.000 2.349 125 L HA 0.703 5.043 4.340 0.000 0.000 0.278 125 L C -1.701 175.030 176.870 -0.232 0.000 0.996 125 L CA -0.606 54.137 54.840 -0.161 0.000 0.825 125 L CB 0.430 42.439 42.059 -0.084 0.000 1.243 125 L HN 0.501 nan 8.230 nan 0.000 0.412 126 F N 6.766 126.721 119.950 0.008 0.000 2.421 126 F HA 0.662 5.189 4.527 0.000 0.000 0.337 126 F C -1.831 173.943 175.800 -0.044 0.000 1.105 126 F CA -1.662 56.336 58.000 -0.005 0.000 1.049 126 F CB 1.175 40.164 39.000 -0.018 0.000 1.139 126 F HN 0.433 nan 8.300 nan 0.000 0.479 127 P HA 0.252 nan 4.420 nan 0.000 0.277 127 P C -2.770 174.421 177.300 -0.181 0.000 1.271 127 P CA -1.897 61.138 63.100 -0.109 0.000 0.795 127 P CB 0.146 31.908 31.700 0.104 0.000 1.101 128 P HA 0.033 nan 4.420 nan 0.000 0.268 128 P C 0.238 177.469 177.300 -0.114 0.000 1.204 128 P CA 0.316 63.220 63.100 -0.328 0.000 0.768 128 P CB 0.021 31.397 31.700 -0.540 0.000 0.842 129 S N 0.834 116.492 115.700 -0.070 0.000 2.585 129 S HA 0.060 4.530 4.470 0.000 0.000 0.273 129 S C 1.604 176.208 174.600 0.007 0.000 1.339 129 S CA -0.011 58.179 58.200 -0.017 0.000 1.028 129 S CB 0.756 63.936 63.200 -0.033 0.000 0.906 129 S HN 0.421 nan 8.310 nan 0.000 0.528 130 S N 1.143 116.863 115.700 0.034 0.000 2.383 130 S HA -0.173 4.297 4.470 0.000 0.000 0.229 130 S C 1.584 176.197 174.600 0.022 0.000 1.030 130 S CA 1.794 60.020 58.200 0.043 0.000 1.002 130 S CB -0.793 62.435 63.200 0.046 0.000 0.829 130 S HN 0.810 nan 8.310 nan 0.000 0.467 131 E N 1.082 121.286 120.200 0.006 0.000 2.058 131 E HA -0.141 4.209 4.350 0.000 0.000 0.194 131 E C 2.084 178.678 176.600 -0.010 0.000 0.997 131 E CA 1.558 57.956 56.400 -0.003 0.000 0.801 131 E CB -0.285 29.408 29.700 -0.012 0.000 0.746 131 E HN 0.701 nan 8.360 nan 0.000 0.450 132 E N 0.313 120.500 120.200 -0.023 0.000 2.072 132 E HA -0.168 4.182 4.350 0.000 0.000 0.191 132 E C 1.991 178.577 176.600 -0.022 0.000 0.985 132 E CA 0.725 57.105 56.400 -0.034 0.000 0.801 132 E CB -0.063 29.602 29.700 -0.059 0.000 0.750 132 E HN 0.211 nan 8.360 nan 0.000 0.452 133 L N 0.578 121.796 121.223 -0.008 0.000 2.079 133 L HA -0.232 4.108 4.340 0.000 0.000 0.210 133 L C 2.632 179.517 176.870 0.026 0.000 1.081 133 L CA 1.327 56.180 54.840 0.022 0.000 0.752 133 L CB -0.374 41.726 42.059 0.069 0.000 0.896 133 L HN 0.217 nan 8.230 nan 0.000 0.433 134 Q N -0.420 119.392 119.800 0.020 0.000 2.291 134 Q HA -0.098 4.242 4.340 0.000 0.000 0.205 134 Q C 1.983 177.988 176.000 0.008 0.000 0.970 134 Q CA 1.165 56.979 55.803 0.017 0.000 0.876 134 Q CB -0.093 28.654 28.738 0.015 0.000 0.935 134 Q HN 0.540 nan 8.270 nan 0.000 0.455 135 A N 0.649 123.469 122.820 0.000 0.000 2.278 135 A HA 0.022 4.342 4.320 0.000 0.000 0.212 135 A C -0.001 177.580 177.584 -0.005 0.000 1.213 135 A CA -0.140 51.894 52.037 -0.006 0.000 0.840 135 A CB 0.147 19.139 19.000 -0.014 0.000 0.866 135 A HN 0.347 nan 8.150 nan 0.000 0.489 136 N N -0.717 117.985 118.700 0.002 0.000 2.780 136 N HA -0.129 4.611 4.740 0.000 0.000 0.248 136 N C -0.554 174.953 175.510 -0.005 0.000 1.102 136 N CA 1.539 54.593 53.050 0.006 0.000 0.697 136 N CB -1.279 37.211 38.487 0.005 0.000 1.028 136 N HN 0.743 nan 8.380 nan 0.000 0.554 137 K N -0.445 119.944 120.400 -0.017 0.000 2.466 137 K HA 0.897 5.217 4.320 0.000 0.000 0.260 137 K C -0.929 175.632 176.600 -0.065 0.000 1.011 137 K CA -0.617 55.646 56.287 -0.040 0.000 0.871 137 K CB 2.341 34.813 32.500 -0.048 0.000 1.404 137 K HN 0.097 nan 8.250 nan 0.000 0.450 138 A N 0.854 123.610 122.820 -0.106 0.000 2.513 138 A HA 0.590 4.910 4.320 0.000 0.000 0.296 138 A C -1.357 176.091 177.584 -0.227 0.000 1.052 138 A CA -0.592 51.330 52.037 -0.192 0.000 0.714 138 A CB 1.681 20.548 19.000 -0.220 0.000 1.279 138 A HN 0.464 nan 8.150 nan 0.000 0.397 139 T N 2.644 117.051 114.554 -0.245 0.000 2.879 139 T HA 0.544 4.894 4.350 0.000 0.000 0.290 139 T C -0.848 173.705 174.700 -0.244 0.000 0.993 139 T CA -0.321 61.657 62.100 -0.203 0.000 0.975 139 T CB 0.903 69.730 68.868 -0.069 0.000 0.981 139 T HN 0.424 nan 8.240 nan 0.000 0.439 140 L N 3.161 124.204 121.223 -0.299 0.000 2.312 140 L HA 0.612 4.952 4.340 0.000 0.000 0.281 140 L C -0.282 176.581 176.870 -0.011 0.000 1.070 140 L CA -0.429 54.301 54.840 -0.184 0.000 0.805 140 L CB 1.445 43.395 42.059 -0.182 0.000 1.174 140 L HN 0.416 nan 8.230 nan 0.000 0.434 141 V N 2.153 122.121 119.914 0.089 0.000 2.407 141 V HA 0.291 4.411 4.120 0.000 0.000 0.291 141 V C -0.584 175.566 176.094 0.093 0.000 1.018 141 V CA -0.615 61.679 62.300 -0.010 0.000 0.842 141 V CB 1.599 33.426 31.823 0.007 0.000 0.996 141 V HN 0.860 nan 8.190 nan 0.000 0.426 142 c N 7.763 126.387 118.600 0.041 0.000 2.271 142 c HA 0.672 5.242 4.570 0.000 0.000 0.323 142 c C -0.215 173.845 174.090 -0.051 0.000 1.245 142 c CA -0.546 55.782 56.329 -0.001 0.000 1.548 142 c CB -0.921 41.538 42.510 -0.085 0.000 2.214 142 c HN 0.840 nan 8.230 nan 0.000 0.477 143 L N 7.401 128.616 121.223 -0.013 0.000 2.282 143 L HA 0.622 4.962 4.340 0.000 0.000 0.288 143 L C -0.311 176.576 176.870 0.029 0.000 1.033 143 L CA -0.346 54.508 54.840 0.024 0.000 0.807 143 L CB 1.258 43.367 42.059 0.083 0.000 1.209 143 L HN 0.529 nan 8.230 nan 0.000 0.423 144 I N 2.235 122.852 120.570 0.080 0.000 2.418 144 I HA 0.461 4.631 4.170 0.000 0.000 0.287 144 I C -0.370 175.904 176.117 0.262 0.000 1.008 144 I CA -0.044 61.334 61.300 0.130 0.000 1.104 144 I CB 1.932 39.988 38.000 0.094 0.000 1.264 144 I HN 0.542 nan 8.210 nan 0.000 0.438 145 S N 3.125 118.963 115.700 0.230 0.000 2.627 145 S HA 0.420 4.890 4.470 0.000 0.000 0.283 145 S C -0.522 174.169 174.600 0.152 0.000 1.127 145 S CA -0.567 57.725 58.200 0.154 0.000 0.863 145 S CB 1.873 65.114 63.200 0.068 0.000 1.121 145 S HN 0.755 nan 8.310 nan 0.000 0.479 146 D N 0.447 120.847 120.400 -0.000 0.000 2.870 146 D HA -0.144 4.496 4.640 0.000 0.000 0.228 146 D C -0.461 175.874 176.300 0.058 0.000 1.147 146 D CA 1.099 55.098 54.000 -0.001 0.000 0.757 146 D CB -1.665 39.151 40.800 0.027 0.000 1.091 146 D HN 0.433 nan 8.370 nan 0.000 0.429 147 F N -0.796 119.166 119.950 0.020 0.000 2.432 147 F HA 0.717 5.244 4.527 0.000 0.000 0.329 147 F C -0.353 175.545 175.800 0.162 0.000 1.076 147 F CA -1.286 56.664 58.000 -0.084 0.000 1.018 147 F CB 1.168 39.941 39.000 -0.379 0.000 1.201 147 F HN -0.083 nan 8.300 nan 0.000 0.489 148 Y N 2.378 122.815 120.300 0.230 0.000 2.482 148 Y HA 0.498 5.048 4.550 -0.000 0.000 0.334 148 Y C -2.962 173.192 175.900 0.422 0.000 1.091 148 Y CA -2.521 55.762 58.100 0.304 0.000 1.027 148 Y CB 2.395 40.978 38.460 0.205 0.000 1.306 148 Y HN 0.445 nan 8.280 nan 0.000 0.446 149 P HA 0.152 nan 4.420 nan 0.000 0.271 149 P C -0.150 176.953 177.300 -0.327 0.000 1.244 149 P CA 0.126 62.614 63.100 -1.020 0.000 0.793 149 P CB 0.667 31.983 31.700 -0.640 0.000 0.984 150 G N -0.051 108.297 108.800 -0.752 0.000 3.316 150 G HA2 0.442 4.402 3.960 0.000 0.000 0.255 150 G HA3 0.442 4.402 3.960 0.000 0.000 0.255 150 G C -0.327 174.481 174.900 -0.153 0.000 0.880 150 G CA 0.088 44.708 45.100 -0.800 0.000 1.956 150 G HN 0.614 nan 8.290 nan 0.000 0.634 151 A N 0.322 123.213 122.820 0.118 0.000 2.437 151 A HA 0.756 5.076 4.320 0.000 0.000 0.293 151 A C -0.552 177.021 177.584 -0.019 0.000 1.038 151 A CA -0.451 51.609 52.037 0.037 0.000 0.708 151 A CB 1.632 20.591 19.000 -0.068 0.000 1.251 151 A HN 1.299 nan 8.150 nan 0.000 0.409 152 V N -0.437 119.398 119.914 -0.131 0.000 3.130 152 V HA 0.989 5.109 4.120 0.000 0.000 0.310 152 V C -0.228 175.789 176.094 -0.128 0.000 1.158 152 V CA -0.227 61.940 62.300 -0.222 0.000 1.029 152 V CB 1.600 33.115 31.823 -0.513 0.000 1.057 152 V HN 1.418 nan 8.190 nan 0.000 0.436 153 T N -0.545 113.939 114.554 -0.116 0.000 2.887 153 T HA 0.840 5.190 4.350 0.000 0.000 0.288 153 T C -0.753 173.892 174.700 -0.092 0.000 1.021 153 T CA -0.734 61.322 62.100 -0.074 0.000 1.000 153 T CB 1.609 70.447 68.868 -0.051 0.000 1.034 153 T HN 1.027 nan 8.240 nan 0.000 0.467 154 V N 1.400 121.279 119.914 -0.058 0.000 2.540 154 V HA 0.842 4.962 4.120 0.000 0.000 0.302 154 V C 0.029 176.095 176.094 -0.047 0.000 1.035 154 V CA -0.891 61.350 62.300 -0.098 0.000 0.873 154 V CB 1.284 33.069 31.823 -0.063 0.000 0.992 154 V HN 1.359 nan 8.190 nan 0.000 0.428 155 A N 3.852 126.597 122.820 -0.126 0.000 2.386 155 A HA 0.892 5.212 4.320 0.000 0.000 0.311 155 A C -1.751 175.765 177.584 -0.115 0.000 1.068 155 A CA -0.540 51.483 52.037 -0.024 0.000 0.743 155 A CB 1.144 20.134 19.000 -0.016 0.000 1.258 155 A HN 0.774 nan 8.150 nan 0.000 0.429 156 W N 1.433 122.746 121.300 0.022 0.000 2.627 156 W HA 0.642 5.302 4.660 -0.000 0.000 0.339 156 W C -0.028 176.510 176.519 0.032 0.000 1.058 156 W CA -0.334 57.038 57.345 0.046 0.000 1.223 156 W CB 1.877 31.383 29.460 0.076 0.000 1.389 156 W HN 0.388 nan 8.180 nan 0.000 0.541 157 K N 1.868 122.428 120.400 0.266 0.000 2.371 157 K HA 0.730 5.050 4.320 0.000 0.000 0.251 157 K C -0.996 175.574 176.600 -0.049 0.000 0.934 157 K CA -0.991 55.347 56.287 0.086 0.000 0.798 157 K CB 2.075 34.584 32.500 0.016 0.000 1.204 157 K HN 0.504 nan 8.250 nan 0.000 0.427 158 A N 3.071 125.702 122.820 -0.315 0.000 2.249 158 A HA 0.476 4.796 4.320 0.000 0.000 0.314 158 A C 0.060 177.337 177.584 -0.511 0.000 1.290 158 A CA -0.133 51.337 52.037 -0.945 0.000 0.893 158 A CB 0.117 18.379 19.000 -1.230 0.000 1.165 158 A HN 0.856 nan 8.150 nan 0.000 0.530 159 D N 1.582 121.758 120.400 -0.373 0.000 4.134 159 D HA -0.206 4.434 4.640 0.000 0.000 0.141 159 D C 0.973 177.221 176.300 -0.087 0.000 0.779 159 D CA 2.189 56.117 54.000 -0.121 0.000 1.126 159 D CB -1.028 39.762 40.800 -0.017 0.000 0.523 159 D HN 0.538 nan 8.370 nan 0.000 0.513 160 S N -0.408 115.260 115.700 -0.053 0.000 2.578 160 S HA 0.274 4.744 4.470 0.000 0.000 0.231 160 S C -0.135 174.448 174.600 -0.029 0.000 0.994 160 S CA -0.118 58.062 58.200 -0.034 0.000 0.956 160 S CB 0.651 63.840 63.200 -0.018 0.000 0.870 160 S HN 0.289 nan 8.310 nan 0.000 0.494 161 S N 3.676 119.349 115.700 -0.044 0.000 2.489 161 S HA 0.469 4.939 4.470 0.000 0.000 0.291 161 S C -2.702 171.888 174.600 -0.017 0.000 1.151 161 S CA -1.217 56.968 58.200 -0.024 0.000 1.082 161 S CB 1.142 64.333 63.200 -0.015 0.000 1.019 161 S HN 0.071 nan 8.310 nan 0.000 0.492 162 P HA 0.120 nan 4.420 nan 0.000 0.268 162 P C -0.899 176.433 177.300 0.054 0.000 1.204 162 P CA -0.180 62.946 63.100 0.043 0.000 0.768 162 P CB 0.468 32.192 31.700 0.040 0.000 0.842 163 V N 4.443 124.417 119.914 0.101 0.000 2.444 163 V HA 0.308 4.428 4.120 0.000 0.000 0.294 163 V C 0.466 176.627 176.094 0.112 0.000 1.022 163 V CA -0.370 61.991 62.300 0.101 0.000 0.850 163 V CB 1.445 33.344 31.823 0.127 0.000 0.992 163 V HN 0.368 nan 8.190 nan 0.000 0.426 164 K N 4.701 125.144 120.400 0.072 0.000 2.350 164 K HA 0.430 4.750 4.320 0.000 0.000 0.196 164 K C 0.882 177.499 176.600 0.028 0.000 1.084 164 K CA 0.890 57.215 56.287 0.063 0.000 0.967 164 K CB 0.302 32.834 32.500 0.054 0.000 0.950 164 K HN 0.784 nan 8.250 nan 0.000 0.512 165 A N 0.898 123.729 122.820 0.018 0.000 2.477 165 A HA 0.444 4.764 4.320 0.000 0.000 0.246 165 A C 1.107 178.666 177.584 -0.041 0.000 1.078 165 A CA 0.927 52.962 52.037 -0.002 0.000 0.770 165 A CB -0.408 18.597 19.000 0.009 0.000 1.011 165 A HN 0.533 nan 8.150 nan 0.000 0.494 166 G N 0.891 109.657 108.800 -0.056 0.000 2.159 166 G HA2 -0.146 3.814 3.960 0.000 0.000 0.256 166 G HA3 -0.146 3.814 3.960 0.000 0.000 0.256 166 G C 0.100 174.906 174.900 -0.157 0.000 0.977 166 G CA 0.143 45.181 45.100 -0.102 0.000 0.652 166 G HN 1.409 nan 8.290 nan 0.000 0.531 167 V N 1.240 121.083 119.914 -0.119 0.000 2.407 167 V HA 0.617 4.737 4.120 0.000 0.000 0.278 167 V C -0.151 175.944 176.094 0.001 0.000 1.037 167 V CA -0.557 61.672 62.300 -0.118 0.000 0.900 167 V CB 1.688 33.499 31.823 -0.020 0.000 0.983 167 V HN 0.287 nan 8.190 nan 0.000 0.459 168 E N 2.806 123.039 120.200 0.056 0.000 2.241 168 E HA 0.506 4.856 4.350 0.000 0.000 0.263 168 E C -0.938 175.791 176.600 0.214 0.000 0.882 168 E CA -0.417 56.047 56.400 0.106 0.000 0.769 168 E CB 2.367 32.100 29.700 0.055 0.000 1.185 168 E HN 0.623 nan 8.360 nan 0.000 0.415 169 T N 1.483 116.145 114.554 0.181 0.000 2.848 169 T HA 0.367 4.717 4.350 0.000 0.000 0.285 169 T C 0.215 175.012 174.700 0.162 0.000 0.995 169 T CA -0.737 61.484 62.100 0.202 0.000 0.970 169 T CB 1.509 70.482 68.868 0.175 0.000 0.976 169 T HN 0.494 nan 8.240 nan 0.000 0.441 170 T N 0.292 114.954 114.554 0.181 0.000 2.828 170 T HA 0.459 4.809 4.350 0.000 0.000 0.290 170 T C 0.862 175.643 174.700 0.136 0.000 1.019 170 T CA -0.781 61.409 62.100 0.151 0.000 1.031 170 T CB 0.291 69.259 68.868 0.167 0.000 1.001 170 T HN 0.694 nan 8.240 nan 0.000 0.531 171 T N 0.147 114.773 114.554 0.119 0.000 2.802 171 T HA 0.373 4.723 4.350 0.000 0.000 0.305 171 T C -2.335 172.464 174.700 0.166 0.000 1.053 171 T CA -1.309 60.865 62.100 0.122 0.000 1.058 171 T CB -0.284 68.644 68.868 0.101 0.000 0.988 171 T HN 0.662 nan 8.240 nan 0.000 0.539 172 P HA 0.295 nan 4.420 nan 0.000 0.275 172 P C -0.714 176.735 177.300 0.250 0.000 1.228 172 P CA -0.462 62.807 63.100 0.282 0.000 0.786 172 P CB 0.889 32.771 31.700 0.304 0.000 0.927 173 S N 1.056 116.890 115.700 0.224 0.000 2.548 173 S HA 0.463 4.933 4.470 0.000 0.000 0.286 173 S C -0.460 174.131 174.600 -0.014 0.000 1.098 173 S CA -1.037 57.243 58.200 0.134 0.000 0.930 173 S CB 1.806 65.049 63.200 0.071 0.000 1.070 173 S HN 0.313 nan 8.310 nan 0.000 0.480 174 K N 1.385 121.686 120.400 -0.166 0.000 2.322 174 K HA 0.203 4.523 4.320 0.000 0.000 0.283 174 K C 0.090 176.509 176.600 -0.301 0.000 1.042 174 K CA -0.133 55.850 56.287 -0.506 0.000 0.958 174 K CB 0.544 32.784 32.500 -0.433 0.000 0.984 174 K HN 0.665 nan 8.250 nan 0.000 0.473 175 Q N 0.561 120.158 119.800 -0.338 0.000 2.237 175 Q HA 0.113 4.453 4.340 0.000 0.000 0.219 175 Q C 1.055 176.960 176.000 -0.159 0.000 0.999 175 Q CA -0.467 55.220 55.803 -0.193 0.000 0.959 175 Q CB 1.070 29.706 28.738 -0.171 0.000 1.173 175 Q HN 0.606 nan 8.270 nan 0.000 0.527 176 S N 1.239 116.878 115.700 -0.102 0.000 2.419 176 S HA -0.137 4.333 4.470 0.000 0.000 0.233 176 S C 1.175 175.727 174.600 -0.080 0.000 1.016 176 S CA 1.448 59.602 58.200 -0.078 0.000 0.974 176 S CB -0.246 62.923 63.200 -0.051 0.000 0.786 176 S HN 0.641 nan 8.310 nan 0.000 0.492 177 N N 1.033 119.680 118.700 -0.088 0.000 2.383 177 N HA 0.051 4.791 4.740 0.000 0.000 0.192 177 N C -0.067 175.384 175.510 -0.097 0.000 1.141 177 N CA 0.165 53.169 53.050 -0.078 0.000 0.851 177 N CB -0.526 37.924 38.487 -0.061 0.000 0.976 177 N HN 0.155 nan 8.380 nan 0.000 0.465 178 N N -1.256 117.359 118.700 -0.141 0.000 2.984 178 N HA -0.163 4.577 4.740 0.000 0.000 0.227 178 N C -0.599 174.804 175.510 -0.178 0.000 0.903 178 N CA 0.911 53.864 53.050 -0.163 0.000 0.995 178 N CB -0.999 37.430 38.487 -0.096 0.000 1.065 178 N HN 0.523 nan 8.380 nan 0.000 0.585 179 K N -0.327 119.979 120.400 -0.156 0.000 2.362 179 K HA 0.466 4.786 4.320 0.000 0.000 0.245 179 K C -0.196 176.172 176.600 -0.387 0.000 1.040 179 K CA -0.145 56.097 56.287 -0.076 0.000 0.961 179 K CB 0.456 32.941 32.500 -0.026 0.000 1.252 179 K HN -0.002 nan 8.250 nan 0.000 0.503 180 Y N -1.035 118.987 120.300 -0.464 0.000 2.562 180 Y HA 0.554 5.104 4.550 0.000 0.000 0.343 180 Y C -0.286 175.024 175.900 -0.984 0.000 1.025 180 Y CA -0.951 56.718 58.100 -0.719 0.000 1.082 180 Y CB 2.292 40.225 38.460 -0.879 0.000 1.264 180 Y HN 0.602 nan 8.280 nan 0.000 0.478 181 A N 0.945 123.557 122.820 -0.347 0.000 2.469 181 A HA 0.997 5.317 4.320 0.000 0.000 0.299 181 A C -1.447 176.285 177.584 0.246 0.000 1.098 181 A CA -0.206 51.819 52.037 -0.020 0.000 0.737 181 A CB 1.512 20.516 19.000 0.007 0.000 1.312 181 A HN 1.056 nan 8.150 nan 0.000 0.414 182 A N -0.036 122.993 122.820 0.348 0.000 2.599 182 A HA 0.917 5.237 4.320 0.000 0.000 0.290 182 A C -0.480 177.215 177.584 0.184 0.000 1.101 182 A CA 0.160 52.362 52.037 0.275 0.000 0.674 182 A CB 0.953 20.145 19.000 0.320 0.000 1.277 182 A HN 2.356 nan 8.150 nan 0.000 0.419 183 S N -0.475 115.319 115.700 0.157 0.000 2.564 183 S HA 0.874 5.344 4.470 0.000 0.000 0.274 183 S C -0.663 174.005 174.600 0.113 0.000 1.124 183 S CA -0.326 57.925 58.200 0.085 0.000 0.869 183 S CB 1.659 64.902 63.200 0.072 0.000 1.105 183 S HN 1.828 nan 8.310 nan 0.000 0.472 184 S N 0.422 116.137 115.700 0.025 0.000 2.541 184 S HA 0.728 5.198 4.470 0.000 0.000 0.280 184 S C -2.118 172.552 174.600 0.116 0.000 1.112 184 S CA -0.565 57.771 58.200 0.227 0.000 0.925 184 S CB 0.747 64.174 63.200 0.379 0.000 1.067 184 S HN 0.642 nan 8.310 nan 0.000 0.479 185 Y N 2.696 123.106 120.300 0.184 0.000 2.376 185 Y HA 0.631 5.181 4.550 0.000 0.000 0.340 185 Y C -0.464 175.226 175.900 -0.349 0.000 0.965 185 Y CA -0.916 57.171 58.100 -0.021 0.000 1.078 185 Y CB 1.748 40.183 38.460 -0.042 0.000 1.193 185 Y HN 0.540 nan 8.280 nan 0.000 0.452 186 L N 2.987 123.858 121.223 -0.587 0.000 2.298 186 L HA 0.592 4.932 4.340 0.000 0.000 0.284 186 L C -0.612 175.982 176.870 -0.459 0.000 1.013 186 L CA -0.132 54.205 54.840 -0.837 0.000 0.824 186 L CB 1.186 42.290 42.059 -1.590 0.000 1.221 186 L HN 0.511 nan 8.230 nan 0.000 0.418 187 S N 6.431 121.948 115.700 -0.303 0.000 2.499 187 S HA 0.798 5.268 4.470 0.000 0.000 0.279 187 S C -0.430 174.051 174.600 -0.199 0.000 1.219 187 S CA -0.576 57.496 58.200 -0.213 0.000 1.062 187 S CB 0.622 63.739 63.200 -0.139 0.000 0.978 187 S HN 0.653 nan 8.310 nan 0.000 0.489 188 L N 0.360 121.472 121.223 -0.186 0.000 2.403 188 L HA 0.811 5.151 4.340 0.000 0.000 0.253 188 L C -0.123 176.714 176.870 -0.056 0.000 1.045 188 L CA -1.256 53.516 54.840 -0.113 0.000 0.845 188 L CB 1.541 43.507 42.059 -0.154 0.000 1.447 188 L HN 0.550 nan 8.230 nan 0.000 0.411 189 T N -3.331 111.231 114.554 0.013 0.000 2.882 189 T HA 0.423 4.773 4.350 0.000 0.000 0.287 189 T C -2.015 172.736 174.700 0.086 0.000 1.014 189 T CA -1.518 60.604 62.100 0.036 0.000 1.049 189 T CB 1.187 70.086 68.868 0.051 0.000 1.001 189 T HN 0.544 nan 8.240 nan 0.000 0.525 190 P HA -0.089 nan 4.420 nan 0.000 0.218 190 P C 1.449 178.863 177.300 0.190 0.000 1.148 190 P CA 0.878 64.074 63.100 0.160 0.000 0.822 190 P CB 0.117 31.884 31.700 0.111 0.000 0.784 191 E N 0.072 120.349 120.200 0.128 0.000 2.077 191 E HA -0.212 4.138 4.350 0.000 0.000 0.193 191 E C 2.033 178.723 176.600 0.150 0.000 0.989 191 E CA 1.567 58.032 56.400 0.108 0.000 0.800 191 E CB -0.744 28.999 29.700 0.071 0.000 0.746 191 E HN 0.249 nan 8.360 nan 0.000 0.452 192 Q N -0.703 119.217 119.800 0.201 0.000 2.084 192 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 192 Q C 2.012 178.307 176.000 0.492 0.000 0.978 192 Q CA 1.443 57.438 55.803 0.321 0.000 0.844 192 Q CB -0.531 28.391 28.738 0.307 0.000 0.898 192 Q HN 0.533 nan 8.270 nan 0.000 0.426 193 W N 1.864 123.254 121.300 0.150 0.000 2.342 193 W HA -0.224 4.436 4.660 0.000 0.000 0.297 193 W C 1.219 177.856 176.519 0.198 0.000 1.213 193 W CA 1.100 58.528 57.345 0.139 0.000 1.251 193 W CB 0.127 29.587 29.460 -0.001 0.000 1.136 193 W HN 0.072 nan 8.180 nan 0.000 0.526 194 K N -0.015 120.426 120.400 0.068 0.000 2.217 194 K HA -0.067 4.253 4.320 0.000 0.000 0.202 194 K C 1.907 178.467 176.600 -0.066 0.000 1.051 194 K CA 1.321 57.556 56.287 -0.086 0.000 0.952 194 K CB -0.211 32.277 32.500 -0.020 0.000 0.736 194 K HN -0.087 nan 8.250 nan 0.000 0.453 195 S N 0.001 115.699 115.700 -0.002 0.000 2.593 195 S HA 0.046 4.516 4.470 0.000 0.000 0.217 195 S C 0.053 174.410 174.600 -0.406 0.000 0.966 195 S CA 0.115 58.213 58.200 -0.170 0.000 0.914 195 S CB -0.044 63.046 63.200 -0.184 0.000 0.776 195 S HN 0.263 nan 8.310 nan 0.000 0.523 196 H N -0.329 118.741 119.070 0.001 0.000 2.797 196 H HA 0.377 4.933 4.556 0.000 0.000 0.372 196 H C 0.525 175.798 175.328 -0.093 0.000 1.168 196 H CA -0.742 55.274 56.048 -0.054 0.000 1.163 196 H CB 1.255 30.943 29.762 -0.123 0.000 1.778 196 H HN -0.022 nan 8.280 nan 0.000 0.551 197 R N 0.548 121.067 120.500 0.032 0.000 2.115 197 R HA -0.017 4.323 4.340 0.000 0.000 0.230 197 R C 0.277 176.568 176.300 -0.016 0.000 1.111 197 R CA 1.178 57.266 56.100 -0.019 0.000 0.976 197 R CB 0.224 30.516 30.300 -0.013 0.000 0.870 197 R HN 0.629 nan 8.270 nan 0.000 0.445 198 S N -2.273 113.443 115.700 0.028 0.000 2.615 198 S HA 0.402 4.872 4.470 0.000 0.000 0.268 198 S C -1.500 173.180 174.600 0.134 0.000 1.146 198 S CA -1.100 57.165 58.200 0.108 0.000 0.818 198 S CB 1.080 64.330 63.200 0.084 0.000 1.111 198 S HN 0.090 nan 8.310 nan 0.000 0.465 199 Y N 0.048 120.498 120.300 0.251 0.000 2.536 199 Y HA 0.757 5.307 4.550 0.000 0.000 0.347 199 Y C 0.141 176.177 175.900 0.226 0.000 1.000 199 Y CA -0.471 57.788 58.100 0.265 0.000 1.051 199 Y CB 2.813 41.514 38.460 0.402 0.000 1.259 199 Y HN 0.858 nan 8.280 nan 0.000 0.468 200 S N 0.943 116.835 115.700 0.319 0.000 2.536 200 S HA 0.408 4.878 4.470 0.000 0.000 0.287 200 S C -1.572 172.990 174.600 -0.063 0.000 1.101 200 S CA -0.685 57.584 58.200 0.115 0.000 0.950 200 S CB 1.666 64.878 63.200 0.021 0.000 1.056 200 S HN 0.735 nan 8.310 nan 0.000 0.481 201 c N 3.418 121.793 118.600 -0.376 0.000 2.281 201 c HA 0.567 5.137 4.570 0.000 0.000 0.325 201 c C -0.592 173.207 174.090 -0.485 0.000 1.282 201 c CA -0.281 55.523 56.329 -0.876 0.000 1.640 201 c CB -0.634 41.204 42.510 -1.120 0.000 2.288 201 c HN 0.874 nan 8.230 nan 0.000 0.507 202 Q N 4.600 124.140 119.800 -0.435 0.000 2.341 202 Q HA 0.539 4.879 4.340 0.000 0.000 0.268 202 Q C -1.015 174.838 176.000 -0.244 0.000 1.013 202 Q CA -0.465 55.186 55.803 -0.254 0.000 0.798 202 Q CB 2.149 30.789 28.738 -0.163 0.000 1.253 202 Q HN 0.640 nan 8.270 nan 0.000 0.457 203 V N 2.688 122.477 119.914 -0.207 0.000 2.347 203 V HA 0.337 4.457 4.120 0.000 0.000 0.280 203 V C -0.047 175.964 176.094 -0.139 0.000 1.021 203 V CA -0.478 61.707 62.300 -0.193 0.000 0.847 203 V CB 1.584 33.277 31.823 -0.216 0.000 0.990 203 V HN 0.732 nan 8.190 nan 0.000 0.444 204 T N 4.333 118.815 114.554 -0.120 0.000 2.795 204 T HA 0.513 4.863 4.350 0.000 0.000 0.282 204 T C -0.764 173.901 174.700 -0.058 0.000 0.980 204 T CA -0.208 61.845 62.100 -0.078 0.000 1.012 204 T CB 0.545 69.369 68.868 -0.073 0.000 0.936 204 T HN 0.840 nan 8.240 nan 0.000 0.457 205 H N 2.067 121.052 119.070 -0.143 0.000 2.934 205 H HA 0.298 4.854 4.556 0.000 0.000 0.340 205 H C -0.289 174.990 175.328 -0.082 0.000 1.008 205 H CA -0.425 55.537 56.048 -0.144 0.000 1.317 205 H CB 0.667 30.327 29.762 -0.169 0.000 1.670 205 H HN 0.527 nan 8.280 nan 0.000 0.516 206 E N 3.942 123.835 120.200 -0.512 0.000 2.238 206 E HA -0.246 4.104 4.350 0.000 0.000 0.219 206 E C 1.039 177.545 176.600 -0.157 0.000 1.275 206 E CA 1.412 57.601 56.400 -0.352 0.000 0.714 206 E CB -1.747 27.703 29.700 -0.416 0.000 1.154 206 E HN 1.202 nan 8.360 nan 0.000 0.363 207 G N -1.146 107.584 108.800 -0.116 0.000 2.179 207 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 207 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 207 G C 0.270 175.145 174.900 -0.042 0.000 0.977 207 G CA 0.520 45.579 45.100 -0.068 0.000 0.641 207 G HN 0.452 nan 8.290 nan 0.000 0.533 208 S N -0.016 115.667 115.700 -0.029 0.000 2.503 208 S HA 0.743 5.213 4.470 0.000 0.000 0.301 208 S C -0.078 174.515 174.600 -0.012 0.000 1.087 208 S CA -0.234 57.961 58.200 -0.010 0.000 1.042 208 S CB 2.139 65.348 63.200 0.014 0.000 1.043 208 S HN 0.378 nan 8.310 nan 0.000 0.489 209 T N 2.158 116.697 114.554 -0.026 0.000 2.824 209 T HA 0.535 4.885 4.350 0.000 0.000 0.280 209 T C -0.581 174.090 174.700 -0.048 0.000 0.995 209 T CA -0.468 61.605 62.100 -0.045 0.000 1.009 209 T CB 1.123 69.959 68.868 -0.054 0.000 0.955 209 T HN 0.334 nan 8.240 nan 0.000 0.452 210 V N 3.332 123.205 119.914 -0.068 0.000 2.384 210 V HA 0.478 4.598 4.120 0.000 0.000 0.287 210 V C 0.054 176.087 176.094 -0.102 0.000 1.020 210 V CA -0.739 61.517 62.300 -0.073 0.000 0.850 210 V CB 1.497 33.275 31.823 -0.074 0.000 0.987 210 V HN 0.877 nan 8.190 nan 0.000 0.436 211 E N 4.642 124.788 120.200 -0.090 0.000 2.199 211 E HA 0.558 4.908 4.350 0.000 0.000 0.269 211 E C -1.223 175.320 176.600 -0.095 0.000 0.899 211 E CA -0.885 55.451 56.400 -0.107 0.000 0.772 211 E CB 1.590 31.241 29.700 -0.081 0.000 1.155 211 E HN 0.423 nan 8.360 nan 0.000 0.408 212 K N 1.976 122.306 120.400 -0.117 0.000 2.318 212 K HA 0.511 4.831 4.320 0.000 0.000 0.249 212 K C -1.127 175.446 176.600 -0.046 0.000 0.942 212 K CA -0.770 55.467 56.287 -0.084 0.000 0.808 212 K CB 2.238 34.673 32.500 -0.107 0.000 1.189 212 K HN 0.573 nan 8.250 nan 0.000 0.428 213 T N 0.605 115.161 114.554 0.003 0.000 2.893 213 T HA 0.547 4.897 4.350 0.000 0.000 0.293 213 T C -0.671 174.099 174.700 0.116 0.000 1.027 213 T CA -0.761 61.381 62.100 0.070 0.000 0.988 213 T CB 1.657 70.557 68.868 0.053 0.000 1.043 213 T HN 0.386 nan 8.240 nan 0.000 0.461 214 V N -0.635 119.415 119.914 0.227 0.000 2.962 214 V HA 1.073 5.193 4.120 0.000 0.000 0.313 214 V C -0.729 175.595 176.094 0.382 0.000 1.099 214 V CA -1.290 61.190 62.300 0.301 0.000 0.971 214 V CB 1.509 33.548 31.823 0.360 0.000 1.028 214 V HN 1.178 nan 8.190 nan 0.000 0.430 215 A N 3.119 126.104 122.820 0.276 0.000 2.475 215 A HA 0.959 5.279 4.320 0.000 0.000 0.301 215 A C -2.165 175.351 177.584 -0.114 0.000 1.059 215 A CA -1.662 50.384 52.037 0.014 0.000 0.710 215 A CB 1.888 20.884 19.000 -0.007 0.000 1.288 215 A HN 0.656 nan 8.150 nan 0.000 0.408 216 P HA -0.078 nan 4.420 nan 0.000 0.223 216 P C 1.003 178.228 177.300 -0.125 0.000 1.151 216 P CA 2.012 64.764 63.100 -0.580 0.000 0.787 216 P CB 0.099 31.164 31.700 -1.058 0.000 0.788 217 T N -4.029 110.467 114.554 -0.098 0.000 3.084 217 T HA 0.143 4.493 4.350 0.000 0.000 0.270 217 T C 0.566 175.272 174.700 0.010 0.000 1.008 217 T CA -0.536 61.548 62.100 -0.027 0.000 0.900 217 T CB -0.321 68.520 68.868 -0.045 0.000 1.084 217 T HN 0.260 nan 8.240 nan 0.000 0.538 218 E N 0.045 120.262 120.200 0.029 0.000 2.351 218 E HA 0.424 4.774 4.350 0.000 0.000 0.255 218 E C -0.844 175.793 176.600 0.061 0.000 1.188 218 E CA -1.080 55.344 56.400 0.041 0.000 0.940 218 E CB 1.112 30.841 29.700 0.048 0.000 1.094 218 E HN 0.160 nan 8.360 nan 0.000 0.474 219 C N 2.822 122.153 119.300 0.051 0.000 3.188 219 C HA 0.358 4.818 4.460 0.000 0.000 0.230 219 C C 0.214 175.234 174.990 0.048 0.000 1.239 219 C CA -0.184 58.867 59.018 0.056 0.000 1.494 219 C CB -1.441 26.326 27.740 0.045 0.000 1.798 219 C HN 0.694 nan 8.230 nan 0.000 0.458 220 S N 0.000 115.733 115.700 0.056 0.000 2.498 220 S HA 0.000 4.470 4.470 0.000 0.000 0.327 220 S CA 0.000 58.223 58.200 0.039 0.000 1.107 220 S CB 0.000 63.223 63.200 0.039 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517