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 3gys_1_F DATA FIRST_RESID 2 DATA SEQUENCE FLTAEEKGLV NGLWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSSA DATA SEQUENCE DAIMSNAKVK AHGKKVLNSF SDGLKNIDDL KGAFAKLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGHD FNPQVQAAFQ KVVAGVANAL AHKYH 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.762 175.800 -0.063 0.000 0.967 2 F CA 0.000 57.965 58.000 -0.058 0.000 1.383 2 F CB 0.000 38.959 39.000 -0.068 0.000 1.145 3 L N 2.320 123.410 121.223 -0.221 0.000 2.331 3 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 3 L C 0.742 177.515 176.870 -0.161 0.000 1.022 3 L CA -0.514 54.152 54.840 -0.290 0.000 0.812 3 L CB 1.735 43.693 42.059 -0.169 0.000 1.257 3 L HN 0.300 nan 8.230 nan 0.000 0.435 4 T N -0.563 113.896 114.554 -0.159 0.000 2.748 4 T HA 0.211 4.561 4.350 -0.000 0.000 0.304 4 T C 1.284 175.942 174.700 -0.070 0.000 1.041 4 T CA 0.139 62.180 62.100 -0.099 0.000 1.033 4 T CB 1.179 69.994 68.868 -0.089 0.000 0.995 4 T HN 0.686 nan 8.240 nan 0.000 0.536 5 A N 1.019 123.810 122.820 -0.047 0.000 1.852 5 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 5 A C 2.291 179.858 177.584 -0.029 0.000 1.215 5 A CA 2.468 54.487 52.037 -0.031 0.000 0.641 5 A CB -1.713 17.274 19.000 -0.022 0.000 0.838 5 A HN 1.072 nan 8.150 nan 0.000 0.450 6 E N -0.320 119.862 120.200 -0.030 0.000 2.086 6 E HA -0.249 4.101 4.350 -0.000 0.000 0.200 6 E C 1.940 178.519 176.600 -0.034 0.000 1.012 6 E CA 2.017 58.402 56.400 -0.025 0.000 0.812 6 E CB -0.223 29.460 29.700 -0.029 0.000 0.743 6 E HN 0.751 nan 8.360 nan 0.000 0.453 7 E N 0.030 120.194 120.200 -0.061 0.000 2.038 7 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 7 E C 2.120 178.668 176.600 -0.086 0.000 1.000 7 E CA 1.284 57.632 56.400 -0.088 0.000 0.803 7 E CB -0.131 29.491 29.700 -0.129 0.000 0.750 7 E HN 0.119 nan 8.360 nan 0.000 0.448 8 K N 0.026 120.384 120.400 -0.069 0.000 2.103 8 K HA -0.146 4.173 4.320 -0.000 0.000 0.207 8 K C 2.087 178.676 176.600 -0.019 0.000 1.048 8 K CA 1.285 57.542 56.287 -0.051 0.000 0.930 8 K CB -0.186 32.296 32.500 -0.031 0.000 0.716 8 K HN 0.184 nan 8.250 nan 0.000 0.444 9 G N 1.099 109.897 108.800 -0.004 0.000 2.424 9 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.214 9 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.214 9 G C 1.455 176.383 174.900 0.047 0.000 1.202 9 G CA 0.452 45.568 45.100 0.026 0.000 0.793 9 G HN 0.178 nan 8.290 nan 0.000 0.534 10 L N 0.106 121.347 121.223 0.031 0.000 2.034 10 L HA -0.197 4.143 4.340 -0.000 0.000 0.217 10 L C 3.014 179.953 176.870 0.116 0.000 1.077 10 L CA 1.067 55.942 54.840 0.059 0.000 0.769 10 L CB -0.410 41.660 42.059 0.019 0.000 0.890 10 L HN 0.132 nan 8.230 nan 0.000 0.435 11 V N -0.537 119.388 119.914 0.019 0.000 2.283 11 V HA -0.212 3.908 4.120 -0.000 0.000 0.243 11 V C 2.179 178.383 176.094 0.184 0.000 1.039 11 V CA 1.725 63.998 62.300 -0.044 0.000 1.016 11 V CB -0.560 30.982 31.823 -0.468 0.000 0.650 11 V HN 0.467 nan 8.190 nan 0.000 0.449 12 N N 0.809 119.583 118.700 0.125 0.000 2.120 12 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 12 N C 1.927 177.582 175.510 0.241 0.000 1.024 12 N CA 1.617 54.789 53.050 0.203 0.000 0.852 12 N CB -0.722 37.840 38.487 0.124 0.000 1.003 12 N HN 0.507 nan 8.380 nan 0.000 0.424 13 G N 1.846 110.757 108.800 0.184 0.000 2.553 13 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 13 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 13 G C 1.663 176.704 174.900 0.236 0.000 1.195 13 G CA 0.818 46.026 45.100 0.179 0.000 0.779 13 G HN 0.260 nan 8.290 nan 0.000 0.577 14 L N -0.961 120.436 121.223 0.290 0.000 2.056 14 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 14 L C 2.534 179.605 176.870 0.335 0.000 1.078 14 L CA 1.364 56.376 54.840 0.287 0.000 0.749 14 L CB -0.291 41.928 42.059 0.265 0.000 0.901 14 L HN 0.505 nan 8.230 nan 0.000 0.433 15 W N 0.306 121.771 121.300 0.274 0.000 2.355 15 W HA -0.152 4.507 4.660 -0.000 0.000 0.309 15 W C 1.906 178.545 176.519 0.201 0.000 1.206 15 W CA 1.283 58.784 57.345 0.261 0.000 1.284 15 W CB -0.410 29.228 29.460 0.296 0.000 1.145 15 W HN 0.340 nan 8.180 nan 0.000 0.502 16 G N 0.899 109.866 108.800 0.277 0.000 2.601 16 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.214 16 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.214 16 G C 1.242 176.190 174.900 0.081 0.000 1.132 16 G CA 1.247 46.439 45.100 0.153 0.000 0.761 16 G HN 0.503 nan 8.290 nan 0.000 0.550 17 K N -1.007 119.448 120.400 0.091 0.000 2.520 17 K HA 0.323 4.642 4.320 -0.000 0.000 0.206 17 K C -0.258 176.385 176.600 0.072 0.000 1.122 17 K CA -0.391 55.948 56.287 0.088 0.000 1.045 17 K CB 0.656 33.249 32.500 0.156 0.000 0.932 17 K HN -0.019 nan 8.250 nan 0.000 0.571 18 V N 2.956 122.849 119.914 -0.034 0.000 2.572 18 V HA -0.026 4.094 4.120 -0.000 0.000 0.291 18 V C 0.663 176.662 176.094 -0.158 0.000 1.039 18 V CA -0.427 61.817 62.300 -0.094 0.000 1.055 18 V CB 0.887 32.387 31.823 -0.539 0.000 0.969 18 V HN 0.407 nan 8.190 nan 0.000 0.482 19 N N 4.249 122.915 118.700 -0.056 0.000 2.874 19 N HA -0.030 4.710 4.740 -0.000 0.000 0.316 19 N C 1.318 176.777 175.510 -0.086 0.000 1.205 19 N CA -0.023 52.995 53.050 -0.053 0.000 1.180 19 N CB 0.444 38.933 38.487 0.003 0.000 1.450 19 N HN 0.584 nan 8.380 nan 0.000 0.528 20 V N 1.302 121.129 119.914 -0.144 0.000 2.280 20 V HA -0.362 3.758 4.120 -0.000 0.000 0.258 20 V C 1.962 178.011 176.094 -0.076 0.000 1.081 20 V CA 2.584 64.785 62.300 -0.166 0.000 1.070 20 V CB -0.596 31.158 31.823 -0.116 0.000 0.666 20 V HN 0.657 nan 8.190 nan 0.000 0.450 21 D N -1.001 119.374 120.400 -0.041 0.000 2.301 21 D HA -0.109 4.531 4.640 -0.000 0.000 0.206 21 D C 1.990 178.280 176.300 -0.017 0.000 0.979 21 D CA 0.936 54.925 54.000 -0.019 0.000 0.874 21 D CB -0.356 40.437 40.800 -0.011 0.000 0.968 21 D HN 0.544 nan 8.370 nan 0.000 0.510 22 E N 0.751 120.944 120.200 -0.013 0.000 2.031 22 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 22 E C 2.034 178.638 176.600 0.007 0.000 0.994 22 E CA 1.038 57.441 56.400 0.006 0.000 0.800 22 E CB -0.076 29.643 29.700 0.031 0.000 0.752 22 E HN 0.172 nan 8.360 nan 0.000 0.447 23 V N 1.142 121.052 119.914 -0.007 0.000 2.392 23 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 23 V C 2.354 178.399 176.094 -0.082 0.000 1.059 23 V CA 1.966 64.207 62.300 -0.098 0.000 1.051 23 V CB -1.029 30.680 31.823 -0.191 0.000 0.658 23 V HN 0.545 nan 8.190 nan 0.000 0.455 24 G N 0.204 108.978 108.800 -0.043 0.000 2.672 24 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 24 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 24 G C 1.368 176.258 174.900 -0.015 0.000 1.238 24 G CA 0.951 46.044 45.100 -0.012 0.000 0.791 24 G HN 0.671 nan 8.290 nan 0.000 0.606 25 G N -0.593 108.196 108.800 -0.018 0.000 3.279 25 G HA2 0.305 4.264 3.960 -0.000 0.000 0.230 25 G HA3 0.305 4.264 3.960 -0.000 0.000 0.230 25 G C 1.110 175.984 174.900 -0.042 0.000 1.230 25 G CA 0.607 45.693 45.100 -0.023 0.000 0.891 25 G HN 0.516 nan 8.290 nan 0.000 0.518 26 E N -0.321 119.845 120.200 -0.057 0.000 2.330 26 E HA 0.187 4.537 4.350 -0.000 0.000 0.200 26 E C 2.550 179.092 176.600 -0.097 0.000 0.922 26 E CA 0.479 56.832 56.400 -0.079 0.000 0.935 26 E CB 0.289 29.940 29.700 -0.082 0.000 0.917 26 E HN 0.276 nan 8.360 nan 0.000 0.491 27 A N 1.515 124.279 122.820 -0.093 0.000 1.845 27 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 27 A C 2.117 179.670 177.584 -0.052 0.000 1.195 27 A CA 1.168 53.155 52.037 -0.083 0.000 0.616 27 A CB -0.768 18.182 19.000 -0.082 0.000 0.832 27 A HN 0.284 nan 8.150 nan 0.000 0.443 28 L N -0.081 121.123 121.223 -0.032 0.000 2.046 28 L HA -0.054 4.285 4.340 -0.000 0.000 0.208 28 L C 2.558 179.386 176.870 -0.071 0.000 1.077 28 L CA 2.017 56.837 54.840 -0.033 0.000 0.747 28 L CB -0.796 41.258 42.059 -0.009 0.000 0.896 28 L HN 0.388 nan 8.230 nan 0.000 0.432 29 G N -1.056 107.702 108.800 -0.069 0.000 2.440 29 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.218 29 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.218 29 G C 1.774 176.620 174.900 -0.090 0.000 1.154 29 G CA 0.855 45.910 45.100 -0.075 0.000 0.767 29 G HN 0.340 nan 8.290 nan 0.000 0.552 30 R N -0.635 119.804 120.500 -0.103 0.000 2.075 30 R HA 0.043 4.383 4.340 -0.000 0.000 0.232 30 R C 2.512 178.713 176.300 -0.165 0.000 1.126 30 R CA 1.023 57.041 56.100 -0.136 0.000 0.963 30 R CB -0.566 29.651 30.300 -0.138 0.000 0.858 30 R HN 0.371 nan 8.270 nan 0.000 0.435 31 L N 1.345 122.511 121.223 -0.095 0.000 2.081 31 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 31 L C 1.868 178.699 176.870 -0.066 0.000 1.080 31 L CA 1.733 56.557 54.840 -0.027 0.000 0.754 31 L CB -0.292 41.807 42.059 0.067 0.000 0.893 31 L HN 0.161 nan 8.230 nan 0.000 0.433 32 L N -2.080 119.099 121.223 -0.073 0.000 2.109 32 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 32 L C 2.361 179.165 176.870 -0.110 0.000 1.086 32 L CA 0.756 55.560 54.840 -0.060 0.000 0.760 32 L CB -0.573 41.467 42.059 -0.032 0.000 0.910 32 L HN 0.146 nan 8.230 nan 0.000 0.437 33 V N -0.590 119.238 119.914 -0.143 0.000 2.283 33 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 33 V C 2.389 178.338 176.094 -0.241 0.000 1.039 33 V CA 1.357 63.565 62.300 -0.154 0.000 1.016 33 V CB -0.155 31.587 31.823 -0.135 0.000 0.650 33 V HN 0.169 nan 8.190 nan 0.000 0.449 34 V N -1.411 118.256 119.914 -0.412 0.000 2.548 34 V HA -0.128 3.991 4.120 -0.000 0.000 0.249 34 V C 0.847 176.482 176.094 -0.766 0.000 1.055 34 V CA 1.294 63.203 62.300 -0.653 0.000 1.065 34 V CB -0.638 30.594 31.823 -0.984 0.000 0.681 34 V HN 0.622 nan 8.190 nan 0.000 0.462 35 Y N -0.860 119.218 120.300 -0.370 0.000 2.747 35 Y HA 0.413 4.963 4.550 -0.000 0.000 0.362 35 Y C -1.716 173.686 175.900 -0.830 0.000 1.026 35 Y CA -3.679 53.904 58.100 -0.860 0.000 1.135 35 Y CB -0.087 37.747 38.460 -1.044 0.000 1.175 35 Y HN 0.156 nan 8.280 nan 0.000 0.643 36 P HA -0.266 nan 4.420 nan 0.000 0.219 36 P C 1.517 178.811 177.300 -0.010 0.000 1.161 36 P CA 2.449 65.502 63.100 -0.078 0.000 0.909 36 P CB -0.109 31.628 31.700 0.062 0.000 0.793 37 W N 0.289 121.688 121.300 0.164 0.000 2.436 37 W HA -0.150 4.510 4.660 -0.000 0.000 0.261 37 W C 1.415 178.089 176.519 0.259 0.000 1.222 37 W CA 1.724 59.166 57.345 0.162 0.000 1.191 37 W CB -2.574 26.969 29.460 0.138 0.000 1.132 37 W HN -0.022 nan 8.180 nan 0.000 0.596 38 T N -1.832 112.674 114.554 -0.081 0.000 2.915 38 T HA -0.211 4.138 4.350 -0.000 0.000 0.269 38 T C 1.589 176.536 174.700 0.411 0.000 1.071 38 T CA 1.585 63.834 62.100 0.249 0.000 1.132 38 T CB -0.628 68.282 68.868 0.069 0.000 0.878 38 T HN 0.427 nan 8.240 nan 0.000 0.479 39 Q N 1.110 121.061 119.800 0.250 0.000 2.062 39 Q HA -0.226 4.113 4.340 -0.000 0.000 0.209 39 Q C 2.409 178.513 176.000 0.174 0.000 0.996 39 Q CA 2.145 58.085 55.803 0.228 0.000 0.859 39 Q CB -0.375 28.444 28.738 0.135 0.000 0.920 39 Q HN 0.627 nan 8.270 nan 0.000 0.415 40 R N -0.018 120.551 120.500 0.114 0.000 2.227 40 R HA -0.266 4.074 4.340 -0.000 0.000 0.259 40 R C 1.680 177.838 176.300 -0.236 0.000 1.139 40 R CA 2.325 58.374 56.100 -0.085 0.000 0.969 40 R CB -0.528 29.662 30.300 -0.183 0.000 0.903 40 R HN 0.274 nan 8.270 nan 0.000 0.452 41 F N -1.411 118.441 119.950 -0.163 0.000 2.456 41 F HA 0.082 4.609 4.527 -0.000 0.000 0.298 41 F C 0.862 176.267 175.800 -0.658 0.000 1.104 41 F CA 0.385 58.119 58.000 -0.444 0.000 1.435 41 F CB 0.211 38.804 39.000 -0.678 0.000 1.078 41 F HN -0.055 nan 8.300 nan 0.000 0.546 42 F N -0.022 119.872 119.950 -0.095 0.000 2.923 42 F HA 0.220 4.747 4.527 -0.000 0.000 0.314 42 F C 1.424 177.062 175.800 -0.269 0.000 1.196 42 F CA -0.727 57.004 58.000 -0.448 0.000 1.320 42 F CB -0.791 37.812 39.000 -0.661 0.000 0.953 42 F HN -0.078 nan 8.300 nan 0.000 0.505 43 E N 0.619 120.803 120.200 -0.027 0.000 2.086 43 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 43 E C 1.753 178.406 176.600 0.089 0.000 1.012 43 E CA 1.812 58.228 56.400 0.028 0.000 0.812 43 E CB -0.060 29.633 29.700 -0.012 0.000 0.743 43 E HN 0.328 nan 8.360 nan 0.000 0.453 44 S N -0.320 115.432 115.700 0.087 0.000 3.033 44 S HA 0.045 4.515 4.470 -0.000 0.000 0.258 44 S C 0.449 175.322 174.600 0.456 0.000 1.207 44 S CA -0.169 58.147 58.200 0.193 0.000 1.248 44 S CB -0.113 63.180 63.200 0.155 0.000 0.932 44 S HN 0.102 nan 8.310 nan 0.000 0.472 45 F N 0.748 120.758 119.950 0.100 0.000 2.747 45 F HA 0.512 5.038 4.527 -0.000 0.000 0.305 45 F C 1.604 177.436 175.800 0.052 0.000 1.065 45 F CA -0.085 57.965 58.000 0.082 0.000 1.230 45 F CB 0.565 39.620 39.000 0.092 0.000 1.027 45 F HN 0.578 nan 8.300 nan 0.000 0.607 46 G N 0.112 109.053 108.800 0.234 0.000 2.317 46 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.196 46 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.196 46 G C -1.267 173.693 174.900 0.100 0.000 1.255 46 G CA -0.406 44.770 45.100 0.127 0.000 1.243 46 G HN 0.008 nan 8.290 nan 0.000 0.535 47 D N 1.187 121.627 120.400 0.067 0.000 2.359 47 D HA 0.462 5.102 4.640 -0.000 0.000 0.250 47 D C 0.871 177.202 176.300 0.052 0.000 1.264 47 D CA -0.206 53.824 54.000 0.050 0.000 0.911 47 D CB 0.768 41.587 40.800 0.032 0.000 1.056 47 D HN 0.224 nan 8.370 nan 0.000 0.499 48 L N 2.911 124.169 121.223 0.058 0.000 2.808 48 L HA 0.087 4.427 4.340 -0.000 0.000 0.246 48 L C 2.177 179.069 176.870 0.038 0.000 1.153 48 L CA 0.248 55.120 54.840 0.055 0.000 0.956 48 L CB -0.335 41.772 42.059 0.080 0.000 1.270 48 L HN 0.430 nan 8.230 nan 0.000 0.528 49 S N -1.907 113.812 115.700 0.033 0.000 2.419 49 S HA -0.047 4.423 4.470 -0.000 0.000 0.233 49 S C 1.124 175.734 174.600 0.017 0.000 1.016 49 S CA 0.751 58.967 58.200 0.026 0.000 0.974 49 S CB -0.351 62.863 63.200 0.024 0.000 0.786 49 S HN 0.456 nan 8.310 nan 0.000 0.492 50 S N -0.192 115.515 115.700 0.012 0.000 2.759 50 S HA 0.843 5.312 4.470 -0.000 0.000 0.310 50 S C 1.108 175.705 174.600 -0.005 0.000 1.123 50 S CA -0.391 57.811 58.200 0.003 0.000 0.959 50 S CB 1.271 64.472 63.200 0.002 0.000 1.172 50 S HN 0.347 nan 8.310 nan 0.000 0.539 51 A N 0.882 123.694 122.820 -0.012 0.000 1.858 51 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 51 A C 1.697 179.266 177.584 -0.024 0.000 1.190 51 A CA 1.833 53.855 52.037 -0.023 0.000 0.617 51 A CB -1.211 17.773 19.000 -0.026 0.000 0.827 51 A HN 0.879 nan 8.150 nan 0.000 0.443 52 D N -0.004 120.385 120.400 -0.018 0.000 2.149 52 D HA 0.033 4.673 4.640 -0.000 0.000 0.201 52 D C 2.261 178.552 176.300 -0.015 0.000 0.972 52 D CA 1.228 55.217 54.000 -0.018 0.000 0.835 52 D CB -0.498 40.294 40.800 -0.014 0.000 0.966 52 D HN 0.402 nan 8.370 nan 0.000 0.476 53 A N 1.521 124.336 122.820 -0.008 0.000 1.884 53 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 53 A C 2.363 179.944 177.584 -0.004 0.000 1.197 53 A CA 1.375 53.411 52.037 -0.002 0.000 0.637 53 A CB -0.909 18.095 19.000 0.007 0.000 0.827 53 A HN 0.213 nan 8.150 nan 0.000 0.450 54 I N -1.275 119.291 120.570 -0.005 0.000 2.202 54 I HA -0.253 3.916 4.170 -0.000 0.000 0.242 54 I C 2.581 178.683 176.117 -0.025 0.000 1.091 54 I CA 1.175 62.470 61.300 -0.008 0.000 1.368 54 I CB -0.395 37.597 38.000 -0.013 0.000 1.058 54 I HN 0.238 nan 8.210 nan 0.000 0.410 55 M N 0.437 120.018 119.600 -0.033 0.000 2.159 55 M HA -0.136 4.343 4.480 -0.000 0.000 0.263 55 M C 2.531 178.808 176.300 -0.037 0.000 1.063 55 M CA 1.592 56.867 55.300 -0.041 0.000 1.110 55 M CB -1.345 31.228 32.600 -0.045 0.000 1.374 55 M HN 0.149 nan 8.290 nan 0.000 0.411 56 S N 0.469 116.151 115.700 -0.030 0.000 2.344 56 S HA -0.093 4.377 4.470 -0.000 0.000 0.217 56 S C 1.049 175.628 174.600 -0.036 0.000 1.033 56 S CA 0.260 58.443 58.200 -0.029 0.000 1.017 56 S CB -0.737 62.450 63.200 -0.022 0.000 0.941 56 S HN 0.539 nan 8.310 nan 0.000 0.430 57 N N 1.902 120.582 118.700 -0.034 0.000 1.794 57 N HA -0.155 4.585 4.740 -0.000 0.000 0.324 57 N C 0.866 176.327 175.510 -0.082 0.000 1.301 57 N CA 0.601 53.622 53.050 -0.048 0.000 0.798 57 N CB 0.286 38.754 38.487 -0.032 0.000 1.038 57 N HN 0.363 nan 8.380 nan 0.000 0.506 58 A N 5.820 128.586 122.820 -0.089 0.000 1.972 58 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 58 A C 2.058 179.542 177.584 -0.167 0.000 1.169 58 A CA 1.059 53.034 52.037 -0.102 0.000 0.635 58 A CB -0.053 18.900 19.000 -0.079 0.000 0.810 58 A HN 0.710 nan 8.150 nan 0.000 0.446 59 K N -0.306 119.932 120.400 -0.271 0.000 2.155 59 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 59 K C 1.975 178.206 176.600 -0.615 0.000 1.052 59 K CA 1.144 57.111 56.287 -0.533 0.000 0.948 59 K CB -0.422 31.572 32.500 -0.844 0.000 0.728 59 K HN 0.379 nan 8.250 nan 0.000 0.448 60 V N 2.133 121.816 119.914 -0.385 0.000 2.270 60 V HA -0.231 3.888 4.120 -0.000 0.000 0.245 60 V C 2.204 178.257 176.094 -0.068 0.000 1.043 60 V CA 1.650 63.856 62.300 -0.156 0.000 1.014 60 V CB -0.409 31.375 31.823 -0.065 0.000 0.645 60 V HN 0.302 nan 8.190 nan 0.000 0.447 61 K N 0.643 120.996 120.400 -0.077 0.000 2.113 61 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 61 K C 2.291 178.869 176.600 -0.037 0.000 1.047 61 K CA 1.627 57.886 56.287 -0.048 0.000 0.928 61 K CB -0.505 31.965 32.500 -0.050 0.000 0.716 61 K HN 0.485 nan 8.250 nan 0.000 0.446 62 A N 1.247 124.028 122.820 -0.065 0.000 1.858 62 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 62 A C 2.021 179.603 177.584 -0.004 0.000 1.190 62 A CA 1.856 53.864 52.037 -0.050 0.000 0.617 62 A CB -0.847 18.100 19.000 -0.088 0.000 0.827 62 A HN 0.398 nan 8.150 nan 0.000 0.443 63 H N -0.586 118.456 119.070 -0.047 0.000 2.267 63 H HA -0.053 4.502 4.556 -0.000 0.000 0.297 63 H C 2.252 177.617 175.328 0.061 0.000 1.080 63 H CA 2.382 58.473 56.048 0.072 0.000 1.278 63 H CB -0.705 29.176 29.762 0.198 0.000 1.365 63 H HN 0.378 nan 8.280 nan 0.000 0.489 64 G N 0.674 109.548 108.800 0.123 0.000 2.759 64 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.224 64 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.224 64 G C 1.681 176.594 174.900 0.021 0.000 1.173 64 G CA 1.654 46.790 45.100 0.060 0.000 0.770 64 G HN 0.450 nan 8.290 nan 0.000 0.626 65 K N 0.274 120.676 120.400 0.003 0.000 2.020 65 K HA -0.130 4.190 4.320 -0.000 0.000 0.212 65 K C 2.711 179.320 176.600 0.015 0.000 1.050 65 K CA 1.669 57.962 56.287 0.011 0.000 0.929 65 K CB -0.188 32.312 32.500 0.000 0.000 0.714 65 K HN 0.247 nan 8.250 nan 0.000 0.443 66 K N 0.546 120.921 120.400 -0.042 0.000 2.032 66 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 66 K C 2.163 178.761 176.600 -0.003 0.000 1.048 66 K CA 1.352 57.609 56.287 -0.051 0.000 0.927 66 K CB -0.410 32.010 32.500 -0.132 0.000 0.712 66 K HN -0.007 nan 8.250 nan 0.000 0.441 67 V N 1.666 121.560 119.914 -0.034 0.000 2.392 67 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 67 V C 2.253 178.479 176.094 0.220 0.000 1.059 67 V CA 1.531 63.899 62.300 0.113 0.000 1.051 67 V CB -0.345 31.571 31.823 0.154 0.000 0.658 67 V HN 0.179 nan 8.190 nan 0.000 0.455 68 L N -0.022 121.314 121.223 0.188 0.000 2.179 68 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 68 L C 2.204 179.294 176.870 0.366 0.000 1.096 68 L CA 1.290 56.316 54.840 0.310 0.000 0.779 68 L CB -0.751 41.460 42.059 0.254 0.000 0.922 68 L HN 0.322 nan 8.230 nan 0.000 0.443 69 N N -0.612 118.222 118.700 0.224 0.000 2.104 69 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 69 N C 2.029 177.635 175.510 0.160 0.000 1.024 69 N CA 1.678 54.836 53.050 0.180 0.000 0.853 69 N CB -0.573 37.973 38.487 0.098 0.000 1.008 69 N HN 0.425 nan 8.380 nan 0.000 0.424 70 S N -0.498 115.295 115.700 0.155 0.000 2.474 70 S HA -0.026 4.443 4.470 -0.000 0.000 0.235 70 S C 1.899 176.583 174.600 0.141 0.000 0.997 70 S CA 0.294 58.548 58.200 0.090 0.000 0.949 70 S CB -0.559 62.733 63.200 0.154 0.000 0.766 70 S HN 0.204 nan 8.310 nan 0.000 0.517 71 F N 2.540 122.570 119.950 0.134 0.000 2.163 71 F HA 0.036 4.562 4.527 -0.000 0.000 0.297 71 F C 2.722 178.486 175.800 -0.060 0.000 1.094 71 F CA 1.241 59.288 58.000 0.079 0.000 1.290 71 F CB -0.557 38.478 39.000 0.060 0.000 1.017 71 F HN 0.161 nan 8.300 nan 0.000 0.483 72 S N 0.243 116.085 115.700 0.237 0.000 2.353 72 S HA -0.240 4.230 4.470 -0.000 0.000 0.222 72 S C 1.557 176.156 174.600 -0.002 0.000 1.035 72 S CA 1.763 60.075 58.200 0.186 0.000 1.025 72 S CB -0.575 62.855 63.200 0.384 0.000 0.902 72 S HN 0.381 nan 8.310 nan 0.000 0.440 73 D N 1.281 121.650 120.400 -0.051 0.000 2.133 73 D HA -0.053 4.587 4.640 -0.000 0.000 0.195 73 D C 2.148 178.312 176.300 -0.226 0.000 0.997 73 D CA 1.266 55.179 54.000 -0.145 0.000 0.840 73 D CB -1.086 39.581 40.800 -0.221 0.000 0.947 73 D HN 0.425 nan 8.370 nan 0.000 0.452 74 G N 1.090 109.705 108.800 -0.308 0.000 2.631 74 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 74 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 74 G C 1.658 176.415 174.900 -0.238 0.000 1.214 74 G CA 1.261 46.192 45.100 -0.281 0.000 0.785 74 G HN 0.288 nan 8.290 nan 0.000 0.596 75 L N 0.247 121.309 121.223 -0.268 0.000 1.970 75 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 75 L C 2.961 179.756 176.870 -0.126 0.000 1.071 75 L CA 1.975 56.679 54.840 -0.227 0.000 0.751 75 L CB -0.547 41.327 42.059 -0.308 0.000 0.889 75 L HN 0.192 nan 8.230 nan 0.000 0.432 76 K N 0.130 120.478 120.400 -0.086 0.000 2.218 76 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 76 K C 0.824 177.383 176.600 -0.068 0.000 1.046 76 K CA 1.228 57.487 56.287 -0.046 0.000 0.933 76 K CB -0.295 32.194 32.500 -0.019 0.000 0.728 76 K HN 0.457 nan 8.250 nan 0.000 0.454 77 N N 1.027 119.661 118.700 -0.110 0.000 2.338 77 N HA 0.095 4.835 4.740 -0.000 0.000 0.251 77 N C 1.183 176.616 175.510 -0.129 0.000 1.199 77 N CA 0.078 53.057 53.050 -0.118 0.000 0.879 77 N CB 0.442 38.838 38.487 -0.152 0.000 1.159 77 N HN 0.190 nan 8.380 nan 0.000 0.514 78 I N -0.142 120.358 120.570 -0.115 0.000 2.367 78 I HA -0.331 3.839 4.170 -0.000 0.000 0.256 78 I C 1.780 177.828 176.117 -0.115 0.000 1.132 78 I CA 1.556 62.786 61.300 -0.117 0.000 1.397 78 I CB -0.435 37.550 38.000 -0.025 0.000 1.074 78 I HN -0.004 nan 8.210 nan 0.000 0.435 79 D N 0.908 121.267 120.400 -0.068 0.000 2.149 79 D HA -0.231 4.409 4.640 -0.000 0.000 0.198 79 D C 0.560 176.806 176.300 -0.090 0.000 0.990 79 D CA 1.561 55.532 54.000 -0.049 0.000 0.839 79 D CB -0.452 40.327 40.800 -0.034 0.000 0.948 79 D HN 0.609 nan 8.370 nan 0.000 0.460 80 D N -0.771 119.558 120.400 -0.118 0.000 2.363 80 D HA 0.222 4.861 4.640 -0.000 0.000 0.258 80 D C 0.704 176.916 176.300 -0.147 0.000 1.259 80 D CA -0.360 53.564 54.000 -0.126 0.000 0.921 80 D CB 0.674 41.417 40.800 -0.094 0.000 1.201 80 D HN -0.101 nan 8.370 nan 0.000 0.524 81 L N 2.220 123.338 121.223 -0.176 0.000 2.162 81 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 81 L C 2.263 179.142 176.870 0.014 0.000 1.086 81 L CA 0.457 55.247 54.840 -0.083 0.000 0.778 81 L CB -0.070 41.889 42.059 -0.168 0.000 0.928 81 L HN 0.303 nan 8.230 nan 0.000 0.446 82 K N 0.168 120.499 120.400 -0.114 0.000 2.063 82 K HA -0.143 4.176 4.320 -0.000 0.000 0.208 82 K C 2.077 178.662 176.600 -0.025 0.000 1.048 82 K CA 1.510 57.723 56.287 -0.122 0.000 0.928 82 K CB -0.582 31.715 32.500 -0.339 0.000 0.713 82 K HN 0.395 nan 8.250 nan 0.000 0.442 83 G N 1.580 110.342 108.800 -0.064 0.000 2.404 83 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.215 83 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.215 83 G C 1.642 176.478 174.900 -0.107 0.000 1.174 83 G CA 0.815 45.877 45.100 -0.064 0.000 0.780 83 G HN 0.369 nan 8.290 nan 0.000 0.537 84 A N -0.814 121.885 122.820 -0.202 0.000 2.216 84 A HA 0.357 4.677 4.320 -0.000 0.000 0.214 84 A C 1.513 178.747 177.584 -0.585 0.000 1.160 84 A CA 0.775 52.559 52.037 -0.421 0.000 0.725 84 A CB -0.279 18.359 19.000 -0.602 0.000 0.784 84 A HN 0.322 nan 8.150 nan 0.000 0.472 85 F N -2.483 117.419 119.950 -0.080 0.000 2.798 85 F HA 0.380 4.907 4.527 -0.000 0.000 0.328 85 F C 2.113 177.912 175.800 -0.001 0.000 1.098 85 F CA -0.322 57.642 58.000 -0.060 0.000 1.172 85 F CB -0.244 38.689 39.000 -0.112 0.000 1.072 85 F HN 0.164 nan 8.300 nan 0.000 0.555 86 A N 0.657 123.567 122.820 0.150 0.000 1.849 86 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 86 A C 2.377 180.028 177.584 0.112 0.000 1.202 86 A CA 1.704 53.822 52.037 0.135 0.000 0.629 86 A CB -0.457 18.598 19.000 0.093 0.000 0.834 86 A HN 0.081 nan 8.150 nan 0.000 0.447 87 K N -0.547 119.896 120.400 0.072 0.000 2.209 87 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 87 K C 1.863 178.522 176.600 0.099 0.000 1.048 87 K CA 0.920 57.243 56.287 0.059 0.000 0.940 87 K CB -0.401 32.115 32.500 0.027 0.000 0.729 87 K HN 0.565 nan 8.250 nan 0.000 0.451 88 L N 0.122 121.439 121.223 0.156 0.000 2.131 88 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 88 L C 2.577 179.653 176.870 0.343 0.000 1.087 88 L CA 0.665 55.659 54.840 0.257 0.000 0.767 88 L CB -0.388 41.868 42.059 0.328 0.000 0.917 88 L HN 0.133 nan 8.230 nan 0.000 0.441 89 S N 0.246 116.098 115.700 0.254 0.000 2.380 89 S HA -0.309 4.161 4.470 -0.000 0.000 0.217 89 S C 1.906 176.597 174.600 0.152 0.000 1.036 89 S CA 1.902 60.254 58.200 0.255 0.000 1.050 89 S CB -0.318 63.029 63.200 0.245 0.000 1.016 89 S HN 0.445 nan 8.310 nan 0.000 0.419 90 E N -0.102 120.146 120.200 0.080 0.000 2.200 90 E HA -0.281 4.069 4.350 -0.000 0.000 0.211 90 E C 2.012 178.605 176.600 -0.010 0.000 1.048 90 E CA 1.799 58.203 56.400 0.008 0.000 0.851 90 E CB -0.385 29.319 29.700 0.006 0.000 0.747 90 E HN 0.542 nan 8.360 nan 0.000 0.462 91 L N -0.168 121.073 121.223 0.031 0.000 1.988 91 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 91 L C 2.134 178.968 176.870 -0.060 0.000 1.071 91 L CA 2.254 57.076 54.840 -0.029 0.000 0.744 91 L CB -0.419 41.614 42.059 -0.044 0.000 0.893 91 L HN 0.179 nan 8.230 nan 0.000 0.433 92 H N -1.885 117.209 119.070 0.040 0.000 2.457 92 H HA -0.193 4.363 4.556 -0.000 0.000 0.297 92 H C 2.207 177.551 175.328 0.027 0.000 1.092 92 H CA 1.596 57.720 56.048 0.127 0.000 1.309 92 H CB -0.343 29.645 29.762 0.377 0.000 1.382 92 H HN 0.563 nan 8.280 nan 0.000 0.535 93 C N 0.266 119.425 119.300 -0.235 0.000 3.400 93 C HA -0.086 4.374 4.460 -0.000 0.000 0.290 93 C C 2.340 177.227 174.990 -0.172 0.000 1.318 93 C CA 0.996 59.678 59.018 -0.560 0.000 1.725 93 C CB -0.521 26.551 27.740 -1.113 0.000 2.171 93 C HN 0.525 nan 8.230 nan 0.000 0.521 94 D N 0.471 120.794 120.400 -0.128 0.000 2.106 94 D HA -0.138 4.502 4.640 -0.000 0.000 0.191 94 D C 2.355 178.521 176.300 -0.223 0.000 0.997 94 D CA 1.572 55.541 54.000 -0.051 0.000 0.834 94 D CB -0.071 40.736 40.800 0.012 0.000 0.956 94 D HN 0.478 nan 8.370 nan 0.000 0.448 95 K N -0.466 119.780 120.400 -0.257 0.000 2.168 95 K HA 0.171 4.491 4.320 -0.000 0.000 0.201 95 K C 2.150 178.468 176.600 -0.470 0.000 1.049 95 K CA 0.297 56.399 56.287 -0.308 0.000 0.974 95 K CB 0.055 32.463 32.500 -0.154 0.000 0.792 95 K HN 0.219 nan 8.250 nan 0.000 0.463 96 L N -0.067 120.952 121.223 -0.340 0.000 2.463 96 L HA 0.076 4.416 4.340 -0.000 0.000 0.219 96 L C -0.349 176.529 176.870 0.013 0.000 1.088 96 L CA 0.125 54.865 54.840 -0.167 0.000 0.849 96 L CB -0.170 41.828 42.059 -0.101 0.000 1.012 96 L HN 0.320 nan 8.230 nan 0.000 0.468 97 H N -0.568 118.589 119.070 0.145 0.000 2.819 97 H HA -0.087 4.469 4.556 -0.000 0.000 0.323 97 H C -0.706 174.803 175.328 0.302 0.000 1.243 97 H CA 0.096 56.255 56.048 0.185 0.000 1.163 97 H CB -2.120 27.716 29.762 0.123 0.000 1.493 97 H HN -0.011 nan 8.280 nan 0.000 0.434 98 V N 1.183 121.335 119.914 0.396 0.000 2.384 98 V HA 0.110 4.230 4.120 -0.000 0.000 0.287 98 V C 0.795 176.934 176.094 0.074 0.000 1.020 98 V CA -0.835 61.595 62.300 0.218 0.000 0.850 98 V CB 2.101 33.996 31.823 0.119 0.000 0.987 98 V HN 0.313 nan 8.190 nan 0.000 0.436 99 D N 7.112 127.487 120.400 -0.042 0.000 2.434 99 D HA 0.121 4.760 4.640 -0.000 0.000 0.252 99 D C -1.450 174.508 176.300 -0.571 0.000 1.185 99 D CA -1.568 52.299 54.000 -0.222 0.000 0.886 99 D CB 1.816 42.542 40.800 -0.124 0.000 1.148 99 D HN 0.222 nan 8.370 nan 0.000 0.483 100 P HA -0.159 nan 4.420 nan 0.000 0.217 100 P C 0.998 177.816 177.300 -0.804 0.000 1.148 100 P CA 0.855 63.169 63.100 -1.310 0.000 0.828 100 P CB 0.233 31.375 31.700 -0.930 0.000 0.783 101 E N -0.531 119.403 120.200 -0.444 0.000 2.253 101 E HA -0.221 4.129 4.350 -0.000 0.000 0.202 101 E C 1.547 178.024 176.600 -0.206 0.000 1.014 101 E CA 0.971 57.219 56.400 -0.254 0.000 0.823 101 E CB -0.946 28.648 29.700 -0.178 0.000 0.736 101 E HN 0.429 nan 8.360 nan 0.000 0.478 102 N N -0.002 118.538 118.700 -0.267 0.000 2.331 102 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 102 N C 1.623 177.136 175.510 0.004 0.000 1.019 102 N CA 0.468 53.448 53.050 -0.117 0.000 0.881 102 N CB -0.233 38.199 38.487 -0.093 0.000 0.972 102 N HN 0.128 nan 8.380 nan 0.000 0.435 103 F N 2.207 122.106 119.950 -0.085 0.000 2.069 103 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 103 F C 2.367 178.144 175.800 -0.039 0.000 1.113 103 F CA 0.800 58.753 58.000 -0.077 0.000 1.214 103 F CB -1.017 37.912 39.000 -0.119 0.000 0.978 103 F HN -0.014 nan 8.300 nan 0.000 0.474 104 R N 0.393 120.983 120.500 0.150 0.000 2.134 104 R HA -0.228 4.112 4.340 -0.000 0.000 0.248 104 R C 2.232 178.573 176.300 0.068 0.000 1.143 104 R CA 1.924 58.074 56.100 0.083 0.000 0.957 104 R CB -1.094 29.224 30.300 0.030 0.000 0.867 104 R HN 0.332 nan 8.270 nan 0.000 0.441 105 L N 0.297 121.527 121.223 0.011 0.000 2.042 105 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 105 L C 2.503 179.447 176.870 0.123 0.000 1.076 105 L CA 0.805 55.624 54.840 -0.035 0.000 0.749 105 L CB -0.599 41.235 42.059 -0.375 0.000 0.893 105 L HN 0.186 nan 8.230 nan 0.000 0.432 106 L N 0.772 122.071 121.223 0.128 0.000 1.976 106 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 106 L C 2.504 179.430 176.870 0.094 0.000 1.071 106 L CA 2.274 57.192 54.840 0.130 0.000 0.746 106 L CB -1.425 40.717 42.059 0.139 0.000 0.890 106 L HN 0.158 nan 8.230 nan 0.000 0.432 107 G N -0.786 108.079 108.800 0.110 0.000 2.507 107 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.221 107 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.221 107 G C 1.456 176.418 174.900 0.104 0.000 1.119 107 G CA 1.106 46.276 45.100 0.116 0.000 0.751 107 G HN 0.474 nan 8.290 nan 0.000 0.574 108 N N -0.190 118.577 118.700 0.111 0.000 2.270 108 N HA -0.043 4.697 4.740 -0.000 0.000 0.181 108 N C 2.232 177.800 175.510 0.098 0.000 1.016 108 N CA 0.802 53.922 53.050 0.116 0.000 0.870 108 N CB -0.115 38.455 38.487 0.138 0.000 0.979 108 N HN 0.238 nan 8.380 nan 0.000 0.431 109 V N 0.495 120.465 119.914 0.093 0.000 2.649 109 V HA -0.028 4.091 4.120 -0.000 0.000 0.248 109 V C 2.131 178.205 176.094 -0.033 0.000 1.054 109 V CA 0.504 62.827 62.300 0.038 0.000 1.073 109 V CB -0.305 31.549 31.823 0.051 0.000 0.699 109 V HN 0.168 nan 8.190 nan 0.000 0.463 110 L N 0.051 121.248 121.223 -0.043 0.000 2.046 110 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 110 L C 2.297 179.095 176.870 -0.119 0.000 1.077 110 L CA 1.939 56.710 54.840 -0.116 0.000 0.747 110 L CB -0.397 41.545 42.059 -0.196 0.000 0.896 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -2.059 117.835 119.914 -0.033 0.000 2.488 111 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 111 V C 2.602 178.637 176.094 -0.099 0.000 1.046 111 V CA 1.451 63.748 62.300 -0.005 0.000 1.053 111 V CB -0.150 31.773 31.823 0.168 0.000 0.679 111 V HN 0.617 nan 8.190 nan 0.000 0.458 112 C N -0.652 118.620 119.300 -0.047 0.000 2.429 112 C HA -0.109 4.350 4.460 -0.000 0.000 0.277 112 C C 2.769 177.685 174.990 -0.123 0.000 1.262 112 C CA 1.178 60.164 59.018 -0.054 0.000 1.733 112 C CB -0.628 27.107 27.740 -0.008 0.000 2.010 112 C HN 0.423 nan 8.230 nan 0.000 0.483 113 V N 0.656 120.475 119.914 -0.159 0.000 2.295 113 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 113 V C 2.308 178.237 176.094 -0.274 0.000 1.049 113 V CA 1.967 64.148 62.300 -0.198 0.000 1.024 113 V CB -0.520 31.161 31.823 -0.237 0.000 0.648 113 V HN 0.559 nan 8.190 nan 0.000 0.447 114 L N 0.019 120.991 121.223 -0.418 0.000 2.081 114 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 114 L C 2.591 179.088 176.870 -0.622 0.000 1.080 114 L CA 1.677 56.170 54.840 -0.579 0.000 0.754 114 L CB -0.746 40.773 42.059 -0.899 0.000 0.893 114 L HN 0.403 nan 8.230 nan 0.000 0.433 115 A N -1.521 120.849 122.820 -0.750 0.000 2.066 115 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 115 A C 2.222 179.774 177.584 -0.054 0.000 1.157 115 A CA 1.088 52.839 52.037 -0.477 0.000 0.670 115 A CB -0.740 18.093 19.000 -0.278 0.000 0.804 115 A HN 0.479 nan 8.150 nan 0.000 0.453 116 H N -1.088 117.945 119.070 -0.061 0.000 2.428 116 H HA -0.061 4.495 4.556 -0.000 0.000 0.296 116 H C 1.637 177.074 175.328 0.181 0.000 1.062 116 H CA 1.683 57.773 56.048 0.070 0.000 1.350 116 H CB -0.066 29.749 29.762 0.088 0.000 1.403 116 H HN 0.752 nan 8.280 nan 0.000 0.533 117 H N -1.565 117.569 119.070 0.107 0.000 2.431 117 H HA 0.008 4.564 4.556 -0.000 0.000 0.295 117 H C 0.505 175.793 175.328 -0.067 0.000 1.038 117 H CA 0.391 56.457 56.048 0.031 0.000 1.360 117 H CB 0.302 30.121 29.762 0.095 0.000 1.433 117 H HN 0.240 nan 8.280 nan 0.000 0.536 118 F N 1.054 121.020 119.950 0.027 0.000 2.923 118 F HA 0.235 4.762 4.527 -0.000 0.000 0.314 118 F C 1.743 177.604 175.800 0.101 0.000 1.196 118 F CA -0.399 57.634 58.000 0.056 0.000 1.320 118 F CB 0.418 39.479 39.000 0.101 0.000 0.953 118 F HN 0.152 nan 8.300 nan 0.000 0.505 119 G N 1.446 110.370 108.800 0.206 0.000 3.025 119 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.529 119 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.529 119 G C 1.164 176.277 174.900 0.355 0.000 0.974 119 G CA 1.285 46.535 45.100 0.251 0.000 0.795 119 G HN 0.587 nan 8.290 nan 0.000 0.992 120 H N 0.290 119.430 119.070 0.117 0.000 2.495 120 H HA -0.004 4.552 4.556 -0.000 0.000 0.287 120 H C 1.944 177.361 175.328 0.148 0.000 1.033 120 H CA 0.582 56.699 56.048 0.115 0.000 1.307 120 H CB 0.136 29.941 29.762 0.071 0.000 1.401 120 H HN 0.343 nan 8.280 nan 0.000 0.555 121 D N 0.583 121.174 120.400 0.319 0.000 2.351 121 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 121 D C -0.089 176.395 176.300 0.306 0.000 0.968 121 D CA 0.697 54.873 54.000 0.292 0.000 0.899 121 D CB -0.102 40.903 40.800 0.341 0.000 0.907 121 D HN 0.201 nan 8.370 nan 0.000 0.514 122 F N 2.564 122.595 119.950 0.136 0.000 2.307 122 F HA 0.192 4.719 4.527 -0.000 0.000 0.369 122 F C 0.074 175.901 175.800 0.045 0.000 1.076 122 F CA -0.952 57.079 58.000 0.051 0.000 1.149 122 F CB 0.128 39.138 39.000 0.017 0.000 1.410 122 F HN -0.197 nan 8.300 nan 0.000 0.481 123 N N 4.395 123.010 118.700 -0.142 0.000 2.525 123 N HA 0.449 5.189 4.740 -0.000 0.000 0.288 123 N C -2.467 172.937 175.510 -0.177 0.000 1.242 123 N CA -1.896 51.101 53.050 -0.089 0.000 0.905 123 N CB 1.090 39.566 38.487 -0.020 0.000 1.258 123 N HN 0.065 nan 8.380 nan 0.000 0.551 124 P HA -0.212 nan 4.420 nan 0.000 0.218 124 P C 1.328 178.563 177.300 -0.108 0.000 1.152 124 P CA 1.772 64.821 63.100 -0.085 0.000 0.857 124 P CB 0.232 31.906 31.700 -0.044 0.000 0.787 125 Q N -0.846 118.895 119.800 -0.098 0.000 2.083 125 Q HA -0.069 4.270 4.340 -0.000 0.000 0.198 125 Q C 1.948 177.885 176.000 -0.105 0.000 0.969 125 Q CA 1.283 57.037 55.803 -0.081 0.000 0.838 125 Q CB -1.002 27.706 28.738 -0.049 0.000 0.900 125 Q HN 0.087 nan 8.270 nan 0.000 0.436 126 V N 0.221 120.032 119.914 -0.173 0.000 2.407 126 V HA -0.184 3.935 4.120 -0.000 0.000 0.245 126 V C 2.336 178.286 176.094 -0.239 0.000 1.041 126 V CA 1.756 63.957 62.300 -0.164 0.000 1.040 126 V CB -0.893 30.826 31.823 -0.174 0.000 0.671 126 V HN 0.413 nan 8.190 nan 0.000 0.455 127 Q N 1.171 120.580 119.800 -0.653 0.000 2.062 127 Q HA -0.307 4.033 4.340 -0.000 0.000 0.209 127 Q C 2.232 178.210 176.000 -0.037 0.000 0.996 127 Q CA 2.726 58.262 55.803 -0.445 0.000 0.859 127 Q CB -0.446 28.065 28.738 -0.379 0.000 0.920 127 Q HN 0.585 nan 8.270 nan 0.000 0.415 128 A N 0.411 123.194 122.820 -0.063 0.000 2.032 128 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 128 A C 2.163 179.739 177.584 -0.014 0.000 1.165 128 A CA 1.920 53.944 52.037 -0.021 0.000 0.645 128 A CB -0.803 18.172 19.000 -0.042 0.000 0.807 128 A HN 0.622 nan 8.150 nan 0.000 0.453 129 A N -2.106 120.703 122.820 -0.019 0.000 2.030 129 A HA 0.289 4.608 4.320 -0.000 0.000 0.215 129 A C 1.757 179.269 177.584 -0.121 0.000 1.164 129 A CA 0.718 52.703 52.037 -0.086 0.000 0.697 129 A CB -0.453 18.473 19.000 -0.123 0.000 0.827 129 A HN 0.429 nan 8.150 nan 0.000 0.457 130 F N 0.147 120.105 119.950 0.014 0.000 2.456 130 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 130 F C 2.581 178.444 175.800 0.105 0.000 1.104 130 F CA 1.055 59.112 58.000 0.095 0.000 1.435 130 F CB 0.146 39.253 39.000 0.179 0.000 1.078 130 F HN 0.176 nan 8.300 nan 0.000 0.546 131 Q N 0.521 120.442 119.800 0.203 0.000 2.119 131 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 131 Q C 2.056 178.114 176.000 0.098 0.000 0.972 131 Q CA 1.216 57.103 55.803 0.141 0.000 0.847 131 Q CB -0.366 28.429 28.738 0.095 0.000 0.903 131 Q HN 0.401 nan 8.270 nan 0.000 0.433 132 K N 0.004 120.432 120.400 0.048 0.000 2.288 132 K HA -0.027 4.293 4.320 -0.000 0.000 0.201 132 K C 2.047 178.749 176.600 0.171 0.000 1.048 132 K CA 0.563 56.883 56.287 0.056 0.000 0.956 132 K CB 0.271 32.708 32.500 -0.105 0.000 0.746 132 K HN 0.001 nan 8.250 nan 0.000 0.461 133 V N 0.797 120.764 119.914 0.089 0.000 2.331 133 V HA -0.163 3.956 4.120 -0.000 0.000 0.242 133 V C 2.246 178.362 176.094 0.036 0.000 1.034 133 V CA 1.482 63.807 62.300 0.041 0.000 1.027 133 V CB -0.023 31.738 31.823 -0.103 0.000 0.667 133 V HN 0.182 nan 8.190 nan 0.000 0.457 134 V N -0.784 119.230 119.914 0.167 0.000 2.667 134 V HA -0.031 4.089 4.120 -0.000 0.000 0.252 134 V C 2.358 178.504 176.094 0.087 0.000 1.065 134 V CA 1.740 64.166 62.300 0.211 0.000 1.083 134 V CB -1.058 30.946 31.823 0.301 0.000 0.692 134 V HN 0.350 nan 8.190 nan 0.000 0.468 135 A N 1.494 124.363 122.820 0.083 0.000 1.898 135 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 135 A C 2.402 179.988 177.584 0.003 0.000 1.181 135 A CA 1.741 53.813 52.037 0.058 0.000 0.620 135 A CB -1.488 17.563 19.000 0.085 0.000 0.819 135 A HN 0.677 nan 8.150 nan 0.000 0.442 136 G N -0.508 108.292 108.800 -0.001 0.000 2.440 136 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 136 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 136 G C 1.501 176.222 174.900 -0.299 0.000 1.154 136 G CA 1.324 46.318 45.100 -0.176 0.000 0.767 136 G HN 0.315 nan 8.290 nan 0.000 0.552 137 V N 1.336 121.042 119.914 -0.346 0.000 2.427 137 V HA -0.062 4.058 4.120 -0.000 0.000 0.248 137 V C 3.282 179.030 176.094 -0.577 0.000 1.051 137 V CA 1.879 63.785 62.300 -0.656 0.000 1.048 137 V CB -0.651 30.750 31.823 -0.703 0.000 0.666 137 V HN 0.485 nan 8.190 nan 0.000 0.456 138 A N 0.383 123.048 122.820 -0.258 0.000 1.877 138 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 138 A C 2.043 179.611 177.584 -0.026 0.000 1.186 138 A CA 2.419 54.408 52.037 -0.079 0.000 0.620 138 A CB -0.830 18.214 19.000 0.073 0.000 0.822 138 A HN 0.627 nan 8.150 nan 0.000 0.443 139 N N -0.111 118.552 118.700 -0.062 0.000 2.084 139 N HA -0.037 4.703 4.740 -0.000 0.000 0.190 139 N C 1.868 177.363 175.510 -0.024 0.000 1.030 139 N CA 1.450 54.488 53.050 -0.021 0.000 0.849 139 N CB -0.271 38.198 38.487 -0.030 0.000 1.012 139 N HN 0.466 nan 8.380 nan 0.000 0.423 140 A N 0.439 123.176 122.820 -0.139 0.000 1.969 140 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 140 A C 2.047 179.621 177.584 -0.018 0.000 1.169 140 A CA 0.859 52.830 52.037 -0.110 0.000 0.635 140 A CB -0.615 18.290 19.000 -0.158 0.000 0.810 140 A HN 0.291 nan 8.150 nan 0.000 0.445 141 L N -1.077 120.034 121.223 -0.187 0.000 2.465 141 L HA -0.059 4.280 4.340 -0.000 0.000 0.224 141 L C 2.483 179.517 176.870 0.273 0.000 1.145 141 L CA 0.757 55.502 54.840 -0.159 0.000 0.834 141 L CB -0.086 41.532 42.059 -0.734 0.000 0.944 141 L HN 0.422 nan 8.230 nan 0.000 0.451 142 A N -2.368 120.638 122.820 0.309 0.000 2.238 142 A HA -0.116 4.203 4.320 -0.000 0.000 0.210 142 A C 2.019 179.824 177.584 0.368 0.000 1.179 142 A CA 0.095 52.330 52.037 0.330 0.000 0.827 142 A CB -0.636 18.417 19.000 0.089 0.000 0.856 142 A HN 0.471 nan 8.150 nan 0.000 0.488 143 H N 0.445 119.635 119.070 0.201 0.000 2.421 143 H HA 0.004 4.560 4.556 -0.000 0.000 0.298 143 H C 1.006 176.437 175.328 0.171 0.000 1.087 143 H CA 1.471 57.604 56.048 0.142 0.000 1.330 143 H CB 0.226 30.038 29.762 0.082 0.000 1.388 143 H HN 0.373 nan 8.280 nan 0.000 0.526 144 K N 0.056 120.562 120.400 0.176 0.000 2.358 144 K HA 0.022 4.342 4.320 -0.000 0.000 0.197 144 K C -0.484 176.209 176.600 0.155 0.000 1.025 144 K CA -0.311 56.015 56.287 0.066 0.000 1.104 144 K CB 0.408 32.940 32.500 0.053 0.000 0.855 144 K HN 0.181 nan 8.250 nan 0.000 0.531 145 Y N 2.125 122.510 120.300 0.141 0.000 2.717 145 Y HA -0.146 4.404 4.550 -0.000 0.000 0.330 145 Y C 0.986 176.991 175.900 0.174 0.000 1.217 145 Y CA 0.601 58.802 58.100 0.169 0.000 1.506 145 Y CB 0.163 38.681 38.460 0.097 0.000 1.268 145 Y HN 0.266 nan 8.280 nan 0.000 0.561 146 H N 0.000 119.132 119.070 0.103 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.078 56.048 0.051 0.000 1.023 146 H CB 0.000 29.767 29.762 0.008 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496