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 3lyd_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSIRYPSTEF PALTGFTVPI PETWQPDPTX GTQFAARPHT PPQGFTPNII DATA SEQUENCE GTVRRAATGA LHNQRTELDQ RATQLPDYAE RGRTETTVDG FPAYHIEYAY DATA SEQUENCE RHHGTITIAQ XITLVEVSHP HAVDIIQLTA TCAGDQTADY WDTFRLXHAD DATA SEQUENCE LTVQPHG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.294 177.300 -0.009 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 S N 1.601 117.296 115.700 -0.009 0.000 2.537 3 S HA 0.581 5.054 4.470 0.005 0.000 0.275 3 S C 0.247 174.833 174.600 -0.023 0.000 1.272 3 S CA -0.606 57.584 58.200 -0.017 0.000 1.050 3 S CB 0.433 63.625 63.200 -0.013 0.000 0.961 3 S HN 0.271 nan 8.310 nan 0.000 0.496 4 I N 3.232 123.775 120.570 -0.046 0.000 2.382 4 I HA 0.391 4.564 4.170 0.005 0.000 0.285 4 I C 0.257 176.325 176.117 -0.081 0.000 1.007 4 I CA -0.379 60.874 61.300 -0.078 0.000 1.142 4 I CB 0.914 38.827 38.000 -0.145 0.000 1.289 4 I HN 0.571 nan 8.210 nan 0.000 0.453 5 R N 5.708 126.183 120.500 -0.043 0.000 2.407 5 R HA 0.392 4.735 4.340 0.005 0.000 0.303 5 R C -1.710 174.602 176.300 0.020 0.000 0.981 5 R CA -0.522 55.571 56.100 -0.012 0.000 0.905 5 R CB 1.476 31.771 30.300 -0.009 0.000 1.099 5 R HN 0.503 nan 8.270 nan 0.000 0.459 6 Y N 5.937 126.191 120.300 -0.077 0.000 2.352 6 Y HA 0.496 5.049 4.550 0.005 0.000 0.339 6 Y C -2.156 173.737 175.900 -0.011 0.000 0.992 6 Y CA -2.368 55.706 58.100 -0.043 0.000 1.100 6 Y CB 1.219 39.640 38.460 -0.065 0.000 1.192 6 Y HN 0.613 nan 8.280 nan 0.000 0.458 7 P HA 0.466 nan 4.420 nan 0.000 0.276 7 P C -1.294 175.895 177.300 -0.184 0.000 1.244 7 P CA -0.445 62.230 63.100 -0.708 0.000 0.801 7 P CB 1.519 32.825 31.700 -0.656 0.000 1.006 8 S N -1.716 113.975 115.700 -0.014 0.000 2.705 8 S HA 0.359 4.832 4.470 0.005 0.000 0.280 8 S C 0.898 175.546 174.600 0.080 0.000 1.174 8 S CA -0.432 57.805 58.200 0.061 0.000 0.823 8 S CB 0.694 63.984 63.200 0.150 0.000 1.162 8 S HN 0.284 nan 8.310 nan 0.000 0.487 9 T N 1.440 116.042 114.554 0.081 0.000 2.746 9 T HA -0.042 4.312 4.350 0.005 0.000 0.267 9 T C 1.309 176.056 174.700 0.079 0.000 1.039 9 T CA 2.216 64.356 62.100 0.067 0.000 1.142 9 T CB -0.551 68.354 68.868 0.062 0.000 0.866 9 T HN 0.710 nan 8.240 nan 0.000 0.444 10 E N 0.301 120.576 120.200 0.125 0.000 2.107 10 E HA 0.071 4.424 4.350 0.005 0.000 0.191 10 E C 0.100 176.616 176.600 -0.139 0.000 0.982 10 E CA 0.720 57.148 56.400 0.047 0.000 0.809 10 E CB -0.037 29.728 29.700 0.108 0.000 0.756 10 E HN 0.506 nan 8.360 nan 0.000 0.459 11 F N 1.400 121.393 119.950 0.073 0.000 2.449 11 F HA 0.318 4.849 4.527 0.006 0.000 0.344 11 F C -2.200 173.653 175.800 0.089 0.000 1.180 11 F CA -2.691 55.373 58.000 0.107 0.000 1.209 11 F CB 1.106 40.217 39.000 0.185 0.000 1.440 11 F HN -0.157 nan 8.300 nan 0.000 0.526 12 P HA 0.182 nan 4.420 nan 0.000 0.274 12 P C -0.060 177.231 177.300 -0.016 0.000 1.246 12 P CA -0.235 62.825 63.100 -0.066 0.000 0.795 12 P CB 0.949 32.494 31.700 -0.258 0.000 1.006 13 A N 2.004 124.769 122.820 -0.090 0.000 2.492 13 A HA 0.183 4.506 4.320 0.005 0.000 0.236 13 A C 0.529 178.159 177.584 0.077 0.000 1.078 13 A CA -0.237 51.770 52.037 -0.050 0.000 0.773 13 A CB -0.725 18.226 19.000 -0.083 0.000 1.023 13 A HN 0.516 nan 8.150 nan 0.000 0.504 14 L N 1.154 122.464 121.223 0.145 0.000 2.426 14 L HA 0.146 4.489 4.340 0.005 0.000 0.271 14 L C 0.857 177.800 176.870 0.122 0.000 1.169 14 L CA -0.311 54.621 54.840 0.153 0.000 0.836 14 L CB 0.127 42.285 42.059 0.165 0.000 1.112 14 L HN 0.733 nan 8.230 nan 0.000 0.465 15 T N 2.166 116.795 114.554 0.124 0.000 2.933 15 T HA 0.120 4.473 4.350 0.005 0.000 0.306 15 T C 0.646 175.405 174.700 0.098 0.000 1.045 15 T CA -0.052 62.081 62.100 0.055 0.000 1.143 15 T CB 0.714 69.554 68.868 -0.047 0.000 1.003 15 T HN 0.784 nan 8.240 nan 0.000 0.540 16 G N 1.645 110.475 108.800 0.050 0.000 2.572 16 G HA2 0.605 4.568 3.960 0.005 0.000 0.261 16 G HA3 0.605 4.568 3.960 0.005 0.000 0.261 16 G C -0.740 174.224 174.900 0.107 0.000 1.197 16 G CA -0.765 44.352 45.100 0.028 0.000 0.870 16 G HN 0.723 nan 8.290 nan 0.000 0.548 17 F N -1.976 117.927 119.950 -0.078 0.000 2.668 17 F HA 0.779 5.308 4.527 0.004 0.000 0.309 17 F C -0.674 175.039 175.800 -0.144 0.000 1.117 17 F CA -1.212 56.719 58.000 -0.115 0.000 0.951 17 F CB 1.516 40.437 39.000 -0.131 0.000 1.323 17 F HN 0.498 nan 8.300 nan 0.000 0.451 18 T N 1.882 116.402 114.554 -0.057 0.000 2.886 18 T HA 0.682 5.035 4.350 0.005 0.000 0.292 18 T C -1.475 173.104 174.700 -0.201 0.000 1.012 18 T CA -0.689 61.294 62.100 -0.196 0.000 0.982 18 T CB 1.979 70.769 68.868 -0.130 0.000 1.018 18 T HN 0.635 nan 8.240 nan 0.000 0.451 19 V N 4.825 124.504 119.914 -0.392 0.000 2.531 19 V HA 0.538 4.661 4.120 0.005 0.000 0.301 19 V C -2.186 173.744 176.094 -0.274 0.000 1.034 19 V CA -1.786 60.247 62.300 -0.445 0.000 0.865 19 V CB 1.708 32.930 31.823 -1.001 0.000 0.995 19 V HN 0.749 nan 8.190 nan 0.000 0.424 20 P HA 0.597 nan 4.420 nan 0.000 0.284 20 P C -0.906 176.371 177.300 -0.038 0.000 1.253 20 P CA -0.292 62.766 63.100 -0.071 0.000 0.800 20 P CB 1.598 33.265 31.700 -0.055 0.000 0.961 21 I N -0.197 120.390 120.570 0.028 0.000 2.689 21 I HA 0.663 4.836 4.170 0.005 0.000 0.299 21 I C -2.619 173.539 176.117 0.069 0.000 1.059 21 I CA -2.938 58.394 61.300 0.053 0.000 1.055 21 I CB 2.212 40.325 38.000 0.189 0.000 1.243 21 I HN 0.115 nan 8.210 nan 0.000 0.425 22 P HA 0.170 nan 4.420 nan 0.000 0.277 22 P C 0.369 177.787 177.300 0.196 0.000 1.271 22 P CA -0.224 62.937 63.100 0.102 0.000 0.795 22 P CB 0.969 32.717 31.700 0.080 0.000 1.101 23 E N -0.033 120.271 120.200 0.173 0.000 2.171 23 E HA -0.208 4.145 4.350 0.005 0.000 0.197 23 E C 1.132 177.900 176.600 0.281 0.000 0.997 23 E CA 1.961 58.485 56.400 0.207 0.000 0.810 23 E CB -0.253 29.546 29.700 0.164 0.000 0.738 23 E HN 0.583 nan 8.360 nan 0.000 0.467 24 T N -2.498 112.186 114.554 0.216 0.000 3.118 24 T HA -0.037 4.316 4.350 0.005 0.000 0.260 24 T C 0.075 174.644 174.700 -0.217 0.000 1.139 24 T CA 0.045 62.090 62.100 -0.090 0.000 1.085 24 T CB -0.154 68.774 68.868 0.100 0.000 0.934 24 T HN 0.113 nan 8.240 nan 0.000 0.518 25 W N 1.984 123.248 121.300 -0.060 0.000 2.736 25 W HA 0.620 5.283 4.660 0.005 0.000 0.355 25 W C -0.438 176.140 176.519 0.098 0.000 1.102 25 W CA -1.060 56.291 57.345 0.010 0.000 1.164 25 W CB 1.358 30.854 29.460 0.059 0.000 1.422 25 W HN 0.190 nan 8.180 nan 0.000 0.572 26 Q N 0.692 120.655 119.800 0.272 0.000 2.416 26 Q HA 0.628 4.972 4.340 0.005 0.000 0.281 26 Q C -2.912 173.174 176.000 0.144 0.000 1.067 26 Q CA -2.349 53.572 55.803 0.195 0.000 0.809 26 Q CB 2.614 31.436 28.738 0.141 0.000 1.418 26 Q HN 0.004 nan 8.270 nan 0.000 0.411 27 P HA 0.095 nan 4.420 nan 0.000 0.272 27 P C -1.063 176.231 177.300 -0.012 0.000 1.223 27 P CA 0.079 63.205 63.100 0.044 0.000 0.784 27 P CB 0.456 32.200 31.700 0.073 0.000 0.923 28 D N 2.105 122.459 120.400 -0.076 0.000 2.404 28 D HA 0.189 4.832 4.640 0.005 0.000 0.267 28 D C -1.697 174.562 176.300 -0.070 0.000 1.194 28 D CA -2.162 51.795 54.000 -0.070 0.000 0.910 28 D CB 0.524 41.270 40.800 -0.089 0.000 1.090 28 D HN 0.120 nan 8.370 nan 0.000 0.511 29 P HA -0.015 nan 4.420 nan 0.000 0.237 29 P C 0.614 177.899 177.300 -0.025 0.000 1.178 29 P CA 0.419 63.503 63.100 -0.026 0.000 0.766 29 P CB -0.002 31.692 31.700 -0.010 0.000 0.876 33 T N -2.686 111.878 114.554 0.017 0.000 2.930 33 T HA 0.524 4.877 4.350 0.005 0.000 0.290 33 T C 0.929 175.681 174.700 0.086 0.000 1.052 33 T CA -0.500 61.633 62.100 0.054 0.000 1.017 33 T CB 2.256 71.154 68.868 0.051 0.000 1.137 33 T HN -0.072 nan 8.240 nan 0.000 0.511 34 Q N -0.561 119.336 119.800 0.163 0.000 2.224 34 Q HA 0.196 4.539 4.340 0.005 0.000 0.203 34 Q C -0.315 175.833 176.000 0.246 0.000 0.970 34 Q CA 0.982 56.902 55.803 0.195 0.000 0.865 34 Q CB -0.014 28.893 28.738 0.281 0.000 0.922 34 Q HN 0.623 nan 8.270 nan 0.000 0.445 35 F N -0.666 119.388 119.950 0.172 0.000 2.591 35 F HA 0.652 5.183 4.527 0.005 0.000 0.309 35 F C -1.698 174.164 175.800 0.103 0.000 1.098 35 F CA -1.167 56.904 58.000 0.119 0.000 0.937 35 F CB 1.458 40.601 39.000 0.238 0.000 1.250 35 F HN -0.214 nan 8.300 nan 0.000 0.447 36 A N 3.521 125.767 122.820 -0.956 0.000 2.589 36 A HA 0.982 5.305 4.320 0.005 0.000 0.296 36 A C -1.931 175.165 177.584 -0.813 0.000 1.062 36 A CA -0.146 51.398 52.037 -0.822 0.000 0.686 36 A CB 1.255 20.072 19.000 -0.304 0.000 1.282 36 A HN 1.912 nan 8.150 nan 0.000 0.404 37 A N 1.035 123.572 122.820 -0.473 0.000 2.606 37 A HA 0.954 5.277 4.320 0.005 0.000 0.293 37 A C -0.681 177.031 177.584 0.212 0.000 1.082 37 A CA -0.640 51.376 52.037 -0.035 0.000 0.685 37 A CB 1.483 20.590 19.000 0.177 0.000 1.284 37 A HN 0.918 nan 8.150 nan 0.000 0.408 38 R N 0.124 120.686 120.500 0.104 0.000 2.739 38 R HA 0.578 4.921 4.340 0.005 0.000 0.271 38 R C -3.061 172.740 176.300 -0.831 0.000 1.010 38 R CA -1.950 53.928 56.100 -0.369 0.000 0.897 38 R CB 2.357 32.501 30.300 -0.260 0.000 1.236 38 R HN 0.462 nan 8.270 nan 0.000 0.466 39 P HA 0.009 nan 4.420 nan 0.000 0.271 39 P C -0.221 176.770 177.300 -0.515 0.000 1.216 39 P CA 0.039 62.398 63.100 -1.235 0.000 0.776 39 P CB 0.366 31.491 31.700 -0.958 0.000 0.881 40 H N -0.723 118.184 119.070 -0.272 0.000 2.524 40 H HA 0.056 4.615 4.556 0.005 0.000 0.282 40 H C -0.183 175.077 175.328 -0.114 0.000 1.016 40 H CA 0.744 56.711 56.048 -0.136 0.000 1.270 40 H CB -0.988 28.743 29.762 -0.052 0.000 1.394 40 H HN 0.151 nan 8.280 nan 0.000 0.568 41 T N 4.105 118.652 114.554 -0.011 0.000 3.241 41 T HA 0.264 4.617 4.350 0.005 0.000 0.387 41 T C -2.674 171.992 174.700 -0.057 0.000 1.451 41 T CA -1.291 60.825 62.100 0.027 0.000 1.363 41 T CB 1.517 70.447 68.868 0.103 0.000 1.074 41 T HN 0.278 nan 8.240 nan 0.000 0.598 42 P HA 0.391 nan 4.420 nan 0.000 0.274 42 P C -2.312 174.981 177.300 -0.012 0.000 1.231 42 P CA -1.189 61.859 63.100 -0.085 0.000 0.790 42 P CB 0.269 31.891 31.700 -0.129 0.000 0.951 43 P HA 0.194 nan 4.420 nan 0.000 0.277 43 P C -0.155 177.165 177.300 0.033 0.000 1.276 43 P CA -0.121 63.014 63.100 0.058 0.000 0.788 43 P CB -0.007 31.768 31.700 0.125 0.000 1.114 44 Q N -0.712 119.109 119.800 0.036 0.000 2.394 44 Q HA 0.496 4.839 4.340 0.005 0.000 0.248 44 Q C 0.938 176.967 176.000 0.048 0.000 0.992 44 Q CA 0.213 56.033 55.803 0.028 0.000 0.888 44 Q CB -0.491 28.262 28.738 0.025 0.000 1.257 44 Q HN 0.980 nan 8.270 nan 0.000 0.462 45 G N -0.166 108.657 108.800 0.038 0.000 2.554 45 G HA2 -0.144 3.819 3.960 0.005 0.000 0.253 45 G HA3 -0.144 3.819 3.960 0.005 0.000 0.253 45 G C 0.030 174.976 174.900 0.076 0.000 1.172 45 G CA -0.026 45.114 45.100 0.068 0.000 0.950 45 G HN 1.702 nan 8.290 nan 0.000 0.557 46 F N 2.668 122.617 119.950 -0.002 0.000 2.578 46 F HA 0.486 5.016 4.527 0.005 0.000 0.376 46 F C 1.328 177.116 175.800 -0.019 0.000 1.085 46 F CA 1.134 59.127 58.000 -0.012 0.000 1.260 46 F CB 1.115 40.110 39.000 -0.007 0.000 1.095 46 F HN 0.577 nan 8.300 nan 0.000 0.573 47 T N 8.458 122.661 114.554 -0.586 0.000 2.727 47 T HA 0.395 4.748 4.350 0.005 0.000 0.298 47 T C -2.537 171.982 174.700 -0.302 0.000 0.942 47 T CA -2.202 59.675 62.100 -0.372 0.000 0.997 47 T CB 0.240 68.900 68.868 -0.347 0.000 0.917 47 T HN 0.319 nan 8.240 nan 0.000 0.487 48 P HA 0.278 nan 4.420 nan 0.000 0.269 48 P C -0.890 176.442 177.300 0.054 0.000 1.215 48 P CA -0.160 63.007 63.100 0.112 0.000 0.780 48 P CB 0.405 31.958 31.700 -0.245 0.000 0.898 49 N N 0.590 119.458 118.700 0.280 0.000 2.823 49 N HA 0.620 5.363 4.740 0.005 0.000 0.251 49 N C -1.839 173.801 175.510 0.217 0.000 1.392 49 N CA -0.966 52.232 53.050 0.248 0.000 0.864 49 N CB 1.152 39.667 38.487 0.046 0.000 1.481 49 N HN 0.336 nan 8.380 nan 0.000 0.508 50 I N 0.488 121.159 120.570 0.168 0.000 2.582 50 I HA 0.632 4.805 4.170 0.005 0.000 0.292 50 I C -1.339 174.738 176.117 -0.066 0.000 1.066 50 I CA -1.112 60.177 61.300 -0.019 0.000 1.053 50 I CB 1.220 39.180 38.000 -0.067 0.000 1.241 50 I HN 0.777 nan 8.210 nan 0.000 0.421 51 I N 3.864 124.430 120.570 -0.007 0.000 2.785 51 I HA 0.940 5.113 4.170 0.005 0.000 0.302 51 I C -0.565 175.669 176.117 0.195 0.000 1.069 51 I CA -0.723 60.589 61.300 0.020 0.000 1.045 51 I CB 2.165 40.168 38.000 0.005 0.000 1.236 51 I HN 0.570 nan 8.210 nan 0.000 0.429 52 G N 1.774 110.785 108.800 0.352 0.000 2.617 52 G HA2 0.684 4.647 3.960 0.005 0.000 0.306 52 G HA3 0.684 4.647 3.960 0.005 0.000 0.306 52 G C -0.933 174.097 174.900 0.218 0.000 1.360 52 G CA -0.555 44.702 45.100 0.262 0.000 0.983 52 G HN 0.913 nan 8.290 nan 0.000 0.496 53 T N -1.684 112.835 114.554 -0.057 0.000 2.906 53 T HA 0.745 5.098 4.350 0.005 0.000 0.295 53 T C -1.172 173.445 174.700 -0.138 0.000 1.061 53 T CA -1.014 61.096 62.100 0.017 0.000 1.000 53 T CB 2.027 70.907 68.868 0.020 0.000 1.103 53 T HN 1.173 nan 8.240 nan 0.000 0.486 54 V N 2.763 122.696 119.914 0.032 0.000 2.638 54 V HA 0.865 4.988 4.120 0.005 0.000 0.306 54 V C -1.036 175.088 176.094 0.050 0.000 1.052 54 V CA -0.868 61.435 62.300 0.006 0.000 0.885 54 V CB 1.652 33.539 31.823 0.107 0.000 0.999 54 V HN 1.254 nan 8.190 nan 0.000 0.424 55 R N 4.279 124.791 120.500 0.021 0.000 2.725 55 R HA 0.763 5.106 4.340 0.005 0.000 0.277 55 R C -1.003 175.319 176.300 0.036 0.000 0.987 55 R CA -1.102 55.016 56.100 0.030 0.000 0.901 55 R CB 1.782 32.090 30.300 0.012 0.000 1.207 55 R HN 0.616 nan 8.270 nan 0.000 0.463 56 R N 1.612 122.136 120.500 0.041 0.000 2.390 56 R HA 0.645 4.988 4.340 0.005 0.000 0.291 56 R C -1.305 175.015 176.300 0.033 0.000 1.070 56 R CA 0.318 56.449 56.100 0.052 0.000 1.014 56 R CB 1.143 31.468 30.300 0.042 0.000 1.007 56 R HN 0.881 nan 8.270 nan 0.000 0.466 57 A N 2.533 125.377 122.820 0.041 0.000 2.583 57 A HA 0.791 5.114 4.320 0.005 0.000 0.289 57 A C -1.232 176.372 177.584 0.034 0.000 1.151 57 A CA -0.462 51.591 52.037 0.027 0.000 0.695 57 A CB 1.013 20.020 19.000 0.012 0.000 1.290 57 A HN 0.905 nan 8.150 nan 0.000 0.419 58 A N 0.019 122.855 122.820 0.026 0.000 2.332 58 A HA 0.589 4.912 4.320 0.005 0.000 0.258 58 A C 0.638 178.238 177.584 0.027 0.000 1.087 58 A CA 0.291 52.346 52.037 0.030 0.000 0.802 58 A CB -0.517 18.498 19.000 0.026 0.000 1.042 58 A HN 1.135 nan 8.150 nan 0.000 0.489 59 T N 0.889 115.463 114.554 0.034 0.000 2.923 59 T HA 0.366 4.719 4.350 0.005 0.000 0.304 59 T C 1.435 176.154 174.700 0.032 0.000 1.044 59 T CA 1.784 63.902 62.100 0.030 0.000 1.141 59 T CB 0.154 69.044 68.868 0.037 0.000 1.023 59 T HN 2.094 nan 8.240 nan 0.000 0.533 60 G N 1.611 110.427 108.800 0.026 0.000 2.157 60 G HA2 -0.182 3.781 3.960 0.005 0.000 0.239 60 G HA3 -0.182 3.781 3.960 0.005 0.000 0.239 60 G C 1.082 175.991 174.900 0.014 0.000 0.982 60 G CA 0.266 45.403 45.100 0.060 0.000 0.650 60 G HN 1.058 nan 8.290 nan 0.000 0.527 61 A N -0.277 122.531 122.820 -0.020 0.000 1.933 61 A HA 0.237 4.560 4.320 0.005 0.000 0.218 61 A C 2.365 179.911 177.584 -0.063 0.000 1.175 61 A CA 2.248 54.268 52.037 -0.027 0.000 0.628 61 A CB -0.257 18.730 19.000 -0.021 0.000 0.814 61 A HN 1.313 nan 8.150 nan 0.000 0.444 62 L N -0.513 120.630 121.223 -0.133 0.000 2.017 62 L HA -0.194 4.149 4.340 0.005 0.000 0.208 62 L C 2.392 179.148 176.870 -0.190 0.000 1.073 62 L CA 2.275 57.009 54.840 -0.176 0.000 0.745 62 L CB -0.799 41.123 42.059 -0.228 0.000 0.894 62 L HN 0.527 nan 8.230 nan 0.000 0.432 63 H N -0.337 118.691 119.070 -0.070 0.000 2.353 63 H HA -0.080 4.479 4.556 0.005 0.000 0.300 63 H C 2.104 177.375 175.328 -0.094 0.000 1.090 63 H CA 1.506 57.498 56.048 -0.094 0.000 1.327 63 H CB -0.472 29.252 29.762 -0.063 0.000 1.383 63 H HN 0.431 nan 8.280 nan 0.000 0.508 64 N N 1.048 119.784 118.700 0.061 0.000 2.120 64 N HA -0.156 4.587 4.740 0.005 0.000 0.188 64 N C 2.052 177.549 175.510 -0.022 0.000 1.024 64 N CA 0.848 53.905 53.050 0.013 0.000 0.852 64 N CB -0.331 38.163 38.487 0.012 0.000 1.003 64 N HN 0.508 nan 8.380 nan 0.000 0.424 65 Q N 0.787 120.566 119.800 -0.035 0.000 2.167 65 Q HA 0.007 4.350 4.340 0.005 0.000 0.202 65 Q C 1.925 177.885 176.000 -0.068 0.000 0.970 65 Q CA 0.872 56.653 55.803 -0.038 0.000 0.855 65 Q CB 0.173 28.897 28.738 -0.023 0.000 0.911 65 Q HN 0.277 nan 8.270 nan 0.000 0.438 66 R N -0.708 119.706 120.500 -0.144 0.000 2.081 66 R HA -0.097 4.246 4.340 0.005 0.000 0.235 66 R C 2.297 178.510 176.300 -0.146 0.000 1.131 66 R CA 1.817 57.758 56.100 -0.265 0.000 0.960 66 R CB -0.367 29.638 30.300 -0.492 0.000 0.856 66 R HN 0.232 nan 8.270 nan 0.000 0.436 67 T N 0.872 115.369 114.554 -0.095 0.000 2.788 67 T HA -0.139 4.214 4.350 0.005 0.000 0.268 67 T C 1.476 176.137 174.700 -0.065 0.000 1.044 67 T CA 1.368 63.426 62.100 -0.069 0.000 1.139 67 T CB -0.090 68.749 68.868 -0.048 0.000 0.867 67 T HN 0.391 nan 8.240 nan 0.000 0.454 68 E N 0.582 120.749 120.200 -0.055 0.000 2.106 68 E HA -0.002 4.351 4.350 0.005 0.000 0.192 68 E C 2.184 178.745 176.600 -0.065 0.000 0.984 68 E CA 0.686 57.055 56.400 -0.052 0.000 0.806 68 E CB -0.214 29.466 29.700 -0.033 0.000 0.750 68 E HN 0.412 nan 8.360 nan 0.000 0.458 69 L N 1.138 122.330 121.223 -0.051 0.000 2.056 69 L HA -0.194 4.149 4.340 0.005 0.000 0.207 69 L C 1.959 178.757 176.870 -0.121 0.000 1.078 69 L CA 0.889 55.698 54.840 -0.051 0.000 0.749 69 L CB -0.273 41.820 42.059 0.058 0.000 0.901 69 L HN 0.058 nan 8.230 nan 0.000 0.433 70 D N -0.394 119.947 120.400 -0.097 0.000 2.104 70 D HA -0.249 4.394 4.640 0.005 0.000 0.194 70 D C 2.130 178.324 176.300 -0.177 0.000 0.994 70 D CA 1.275 55.199 54.000 -0.127 0.000 0.830 70 D CB -0.102 40.650 40.800 -0.081 0.000 0.959 70 D HN 0.218 nan 8.370 nan 0.000 0.452 71 Q N 0.789 120.507 119.800 -0.136 0.000 2.119 71 Q HA -0.063 4.280 4.340 0.005 0.000 0.201 71 Q C 2.044 177.945 176.000 -0.166 0.000 0.972 71 Q CA 1.312 57.038 55.803 -0.129 0.000 0.847 71 Q CB -0.124 28.561 28.738 -0.088 0.000 0.903 71 Q HN 0.104 nan 8.270 nan 0.000 0.433 72 R N -0.553 119.840 120.500 -0.179 0.000 2.096 72 R HA -0.094 4.249 4.340 0.005 0.000 0.235 72 R C 2.040 178.137 176.300 -0.338 0.000 1.127 72 R CA 1.182 57.157 56.100 -0.210 0.000 0.968 72 R CB -0.428 29.765 30.300 -0.179 0.000 0.861 72 R HN 0.383 nan 8.270 nan 0.000 0.440 73 A N 0.428 122.956 122.820 -0.485 0.000 1.892 73 A HA -0.224 4.099 4.320 0.005 0.000 0.218 73 A C 2.172 179.375 177.584 -0.635 0.000 1.188 73 A CA 2.381 53.875 52.037 -0.905 0.000 0.631 73 A CB -1.218 17.063 19.000 -1.199 0.000 0.822 73 A HN 0.624 nan 8.150 nan 0.000 0.447 74 T N -2.438 111.890 114.554 -0.377 0.000 2.977 74 T HA -0.177 4.176 4.350 0.005 0.000 0.271 74 T C 1.669 176.274 174.700 -0.158 0.000 1.105 74 T CA 1.719 63.687 62.100 -0.220 0.000 1.116 74 T CB -0.348 68.433 68.868 -0.145 0.000 0.878 74 T HN 0.669 nan 8.240 nan 0.000 0.509 75 Q N 0.168 119.861 119.800 -0.178 0.000 2.204 75 Q HA 0.332 4.675 4.340 0.005 0.000 0.198 75 Q C 0.502 176.442 176.000 -0.100 0.000 0.946 75 Q CA 0.117 55.849 55.803 -0.118 0.000 0.859 75 Q CB 0.017 28.688 28.738 -0.111 0.000 0.946 75 Q HN 0.496 nan 8.270 nan 0.000 0.474 76 L N 3.537 124.660 121.223 -0.167 0.000 2.477 76 L HA 0.129 4.472 4.340 0.005 0.000 0.272 76 L C -2.204 174.716 176.870 0.084 0.000 1.157 76 L CA -1.700 53.059 54.840 -0.134 0.000 0.889 76 L CB -0.092 41.769 42.059 -0.330 0.000 1.158 76 L HN -0.132 nan 8.230 nan 0.000 0.473 77 P HA 0.042 nan 4.420 nan 0.000 0.271 77 P C -0.439 177.000 177.300 0.233 0.000 1.216 77 P CA -0.026 63.178 63.100 0.173 0.000 0.776 77 P CB 0.418 32.214 31.700 0.160 0.000 0.881 78 D N -0.586 119.915 120.400 0.169 0.000 2.811 78 D HA -0.259 4.384 4.640 0.005 0.000 0.231 78 D C -0.227 176.194 176.300 0.201 0.000 1.157 78 D CA 0.819 54.910 54.000 0.151 0.000 0.716 78 D CB -1.936 38.929 40.800 0.110 0.000 1.077 78 D HN 0.442 nan 8.370 nan 0.000 0.428 79 Y N 0.768 121.133 120.300 0.109 0.000 2.721 79 Y HA 0.215 4.768 4.550 0.005 0.000 0.329 79 Y C 0.242 176.197 175.900 0.093 0.000 1.211 79 Y CA 0.310 58.479 58.100 0.114 0.000 1.512 79 Y CB 0.483 38.956 38.460 0.022 0.000 1.249 79 Y HN 0.173 nan 8.280 nan 0.000 0.549 80 A N 6.796 129.381 122.820 -0.393 0.000 2.375 80 A HA 0.362 4.685 4.320 0.005 0.000 0.291 80 A C -0.938 176.381 177.584 -0.441 0.000 1.160 80 A CA -0.808 51.049 52.037 -0.300 0.000 0.747 80 A CB 0.628 19.546 19.000 -0.136 0.000 1.170 80 A HN 0.797 nan 8.150 nan 0.000 0.458 81 E N 2.254 122.238 120.200 -0.360 0.000 2.174 81 E HA 0.350 4.703 4.350 0.005 0.000 0.282 81 E C 0.649 177.223 176.600 -0.043 0.000 0.992 81 E CA -0.615 55.678 56.400 -0.179 0.000 0.803 81 E CB 0.782 30.491 29.700 0.015 0.000 1.090 81 E HN 0.675 nan 8.360 nan 0.000 0.396 82 R N 2.593 123.092 120.500 -0.002 0.000 2.062 82 R HA 0.155 4.498 4.340 0.005 0.000 0.226 82 R C 0.607 176.941 176.300 0.057 0.000 1.125 82 R CA 0.887 56.996 56.100 0.016 0.000 0.966 82 R CB 0.240 30.564 30.300 0.039 0.000 0.861 82 R HN 0.569 nan 8.270 nan 0.000 0.433 83 G N 0.093 108.946 108.800 0.089 0.000 2.489 83 G HA2 0.368 4.331 3.960 0.005 0.000 0.291 83 G HA3 0.368 4.331 3.960 0.005 0.000 0.291 83 G C -1.759 173.191 174.900 0.083 0.000 1.487 83 G CA -1.035 44.120 45.100 0.091 0.000 0.795 83 G HN 0.197 nan 8.290 nan 0.000 0.513 84 R N -1.168 119.374 120.500 0.069 0.000 2.744 84 R HA 0.886 5.229 4.340 0.005 0.000 0.279 84 R C -0.909 175.404 176.300 0.022 0.000 0.977 84 R CA -0.791 55.302 56.100 -0.013 0.000 0.906 84 R CB 2.182 32.530 30.300 0.080 0.000 1.197 84 R HN 0.847 nan 8.270 nan 0.000 0.463 85 T N -1.417 113.108 114.554 -0.049 0.000 2.933 85 T HA 0.358 4.711 4.350 0.005 0.000 0.305 85 T C -0.744 174.030 174.700 0.122 0.000 1.092 85 T CA -1.074 61.059 62.100 0.056 0.000 1.008 85 T CB 2.028 70.924 68.868 0.046 0.000 1.102 85 T HN 0.647 nan 8.240 nan 0.000 0.469 86 E N 1.156 121.464 120.200 0.179 0.000 2.200 86 E HA 0.582 4.935 4.350 0.005 0.000 0.283 86 E C -0.234 176.436 176.600 0.117 0.000 1.015 86 E CA -0.590 55.930 56.400 0.201 0.000 0.819 86 E CB 1.770 31.577 29.700 0.179 0.000 1.081 86 E HN 0.698 nan 8.360 nan 0.000 0.397 87 T N 1.046 115.665 114.554 0.109 0.000 2.598 87 T HA 0.485 4.838 4.350 0.005 0.000 0.289 87 T C -1.328 173.408 174.700 0.060 0.000 1.056 87 T CA -0.437 61.700 62.100 0.062 0.000 1.088 87 T CB 1.556 70.443 68.868 0.032 0.000 1.519 87 T HN 0.532 nan 8.240 nan 0.000 0.488 88 T N -0.664 113.913 114.554 0.038 0.000 2.900 88 T HA 0.772 5.125 4.350 0.005 0.000 0.295 88 T C -1.367 173.358 174.700 0.042 0.000 1.044 88 T CA -0.643 61.482 62.100 0.041 0.000 0.995 88 T CB 1.469 70.342 68.868 0.009 0.000 1.072 88 T HN 0.445 nan 8.240 nan 0.000 0.473 89 V N 2.266 122.227 119.914 0.079 0.000 2.531 89 V HA 0.455 4.578 4.120 0.005 0.000 0.301 89 V C 0.125 176.303 176.094 0.139 0.000 1.034 89 V CA -0.360 61.988 62.300 0.079 0.000 0.865 89 V CB 1.193 33.057 31.823 0.068 0.000 0.995 89 V HN 1.212 nan 8.190 nan 0.000 0.424 90 D N 4.159 124.608 120.400 0.081 0.000 2.737 90 D HA -0.184 4.459 4.640 0.005 0.000 0.233 90 D C 1.093 177.450 176.300 0.096 0.000 1.155 90 D CA 2.170 56.227 54.000 0.095 0.000 0.667 90 D CB -1.027 39.847 40.800 0.124 0.000 1.060 90 D HN 1.579 nan 8.370 nan 0.000 0.427 91 G N -1.653 107.106 108.800 -0.069 0.000 2.131 91 G HA2 -0.181 3.782 3.960 0.005 0.000 0.223 91 G HA3 -0.181 3.782 3.960 0.005 0.000 0.223 91 G C 0.099 174.466 174.900 -0.887 0.000 0.990 91 G CA 0.020 44.875 45.100 -0.408 0.000 0.671 91 G HN 0.464 nan 8.290 nan 0.000 0.521 92 F N -0.577 119.354 119.950 -0.032 0.000 2.613 92 F HA 0.597 5.125 4.527 0.003 0.000 0.310 92 F C -2.348 173.436 175.800 -0.027 0.000 1.085 92 F CA -2.606 55.371 58.000 -0.039 0.000 0.945 92 F CB 1.878 40.844 39.000 -0.056 0.000 1.298 92 F HN -0.187 nan 8.300 nan 0.000 0.455 93 P HA 0.315 nan 4.420 nan 0.000 0.265 93 P C -1.078 176.277 177.300 0.091 0.000 1.193 93 P CA 0.165 63.315 63.100 0.083 0.000 0.765 93 P CB 0.635 32.358 31.700 0.039 0.000 0.823 94 A N 2.985 125.864 122.820 0.099 0.000 2.566 94 A HA 0.724 5.047 4.320 0.005 0.000 0.292 94 A C -2.033 175.676 177.584 0.208 0.000 1.112 94 A CA -0.481 51.631 52.037 0.125 0.000 0.707 94 A CB 1.384 20.448 19.000 0.106 0.000 1.302 94 A HN 0.441 nan 8.150 nan 0.000 0.409 95 Y N 0.087 120.425 120.300 0.064 0.000 2.457 95 Y HA 0.670 5.223 4.550 0.005 0.000 0.343 95 Y C -0.963 175.021 175.900 0.141 0.000 0.994 95 Y CA -0.602 57.552 58.100 0.089 0.000 1.031 95 Y CB 1.875 40.370 38.460 0.058 0.000 1.246 95 Y HN 0.974 nan 8.280 nan 0.000 0.449 96 H N 5.930 124.716 119.070 -0.474 0.000 2.679 96 H HA 0.736 5.295 4.556 0.005 0.000 0.360 96 H C -1.837 173.164 175.328 -0.545 0.000 1.105 96 H CA -0.696 55.136 56.048 -0.361 0.000 1.196 96 H CB 1.579 31.238 29.762 -0.172 0.000 1.636 96 H HN 0.819 nan 8.280 nan 0.000 0.531 97 I N 3.388 123.510 120.570 -0.747 0.000 2.752 97 I HA 0.347 4.521 4.170 0.005 0.000 0.295 97 I C -1.481 174.472 176.117 -0.273 0.000 1.219 97 I CA -0.430 60.648 61.300 -0.369 0.000 1.030 97 I CB 1.998 39.920 38.000 -0.130 0.000 1.259 97 I HN 0.725 nan 8.210 nan 0.000 0.423 98 E N 6.581 126.771 120.200 -0.015 0.000 2.246 98 E HA 0.499 4.852 4.350 0.005 0.000 0.266 98 E C -1.955 174.748 176.600 0.171 0.000 0.880 98 E CA -0.545 55.908 56.400 0.089 0.000 0.762 98 E CB 2.271 32.134 29.700 0.273 0.000 1.180 98 E HN 0.483 nan 8.360 nan 0.000 0.416 99 Y N 0.223 120.583 120.300 0.100 0.000 2.725 99 Y HA 0.846 5.399 4.550 0.005 0.000 0.333 99 Y C -1.568 174.310 175.900 -0.038 0.000 1.242 99 Y CA -1.278 56.775 58.100 -0.080 0.000 1.059 99 Y CB 0.885 39.241 38.460 -0.172 0.000 1.306 99 Y HN 0.485 nan 8.280 nan 0.000 0.454 100 A N 0.933 123.802 122.820 0.081 0.000 2.515 100 A HA 0.900 5.223 4.320 0.005 0.000 0.296 100 A C -1.959 175.783 177.584 0.263 0.000 1.094 100 A CA -0.607 51.484 52.037 0.090 0.000 0.718 100 A CB 1.642 20.573 19.000 -0.114 0.000 1.307 100 A HN 1.501 nan 8.150 nan 0.000 0.408 101 Y N -1.375 118.994 120.300 0.116 0.000 2.670 101 Y HA 0.845 5.398 4.550 0.005 0.000 0.334 101 Y C -0.806 175.155 175.900 0.102 0.000 1.185 101 Y CA -1.247 56.937 58.100 0.139 0.000 1.053 101 Y CB 0.992 39.605 38.460 0.255 0.000 1.298 101 Y HN 0.673 nan 8.280 nan 0.000 0.459 102 R N 1.387 121.988 120.500 0.168 0.000 2.255 102 R HA 0.344 4.687 4.340 0.005 0.000 0.326 102 R C -1.908 174.507 176.300 0.191 0.000 0.986 102 R CA -0.637 55.500 56.100 0.062 0.000 0.847 102 R CB 0.135 30.487 30.300 0.088 0.000 1.111 102 R HN 0.855 nan 8.270 nan 0.000 0.452 103 H N 2.924 121.973 119.070 -0.035 0.000 2.597 103 H HA 0.241 4.800 4.556 0.005 0.000 0.303 103 H C -0.366 175.050 175.328 0.148 0.000 1.057 103 H CA 0.240 56.339 56.048 0.084 0.000 1.261 103 H CB -0.005 29.693 29.762 -0.106 0.000 1.397 103 H HN 0.906 nan 8.280 nan 0.000 0.461 104 H N 3.104 122.027 119.070 -0.246 0.000 2.921 104 H HA -0.229 4.330 4.556 0.005 0.000 0.281 104 H C 1.365 176.674 175.328 -0.031 0.000 1.165 104 H CA 0.391 56.347 56.048 -0.152 0.000 1.151 104 H CB -1.066 28.609 29.762 -0.145 0.000 1.311 104 H HN 1.113 nan 8.280 nan 0.000 0.361 105 G N -1.028 107.837 108.800 0.108 0.000 2.166 105 G HA2 -0.397 3.567 3.960 0.005 0.000 0.260 105 G HA3 -0.397 3.567 3.960 0.005 0.000 0.260 105 G C 0.812 175.755 174.900 0.071 0.000 0.986 105 G CA 1.372 46.516 45.100 0.073 0.000 0.683 105 G HN 0.528 nan 8.290 nan 0.000 0.527 106 T N -0.688 113.923 114.554 0.093 0.000 3.058 106 T HA 0.460 4.813 4.350 0.005 0.000 0.247 106 T C 0.850 175.585 174.700 0.058 0.000 0.987 106 T CA 0.983 63.135 62.100 0.087 0.000 1.062 106 T CB 0.579 69.525 68.868 0.131 0.000 1.048 106 T HN 0.363 nan 8.240 nan 0.000 0.468 107 I N 1.456 122.055 120.570 0.048 0.000 2.619 107 I HA 0.332 4.505 4.170 0.005 0.000 0.292 107 I C -0.832 175.224 176.117 -0.103 0.000 1.100 107 I CA -0.823 60.465 61.300 -0.020 0.000 1.043 107 I CB 2.550 40.538 38.000 -0.020 0.000 1.239 107 I HN -0.101 nan 8.210 nan 0.000 0.420 108 T N 6.062 120.528 114.554 -0.146 0.000 2.780 108 T HA 0.455 4.808 4.350 0.005 0.000 0.294 108 T C -0.060 174.429 174.700 -0.352 0.000 0.949 108 T CA -0.182 61.787 62.100 -0.219 0.000 1.074 108 T CB 0.557 69.335 68.868 -0.149 0.000 0.910 108 T HN 0.166 nan 8.240 nan 0.000 0.501 109 I N 3.112 123.373 120.570 -0.515 0.000 2.362 109 I HA 0.530 4.703 4.170 0.005 0.000 0.289 109 I C 0.301 176.217 176.117 -0.335 0.000 0.994 109 I CA -1.018 59.940 61.300 -0.569 0.000 1.158 109 I CB 0.961 38.501 38.000 -0.766 0.000 1.315 109 I HN 0.636 nan 8.210 nan 0.000 0.451 110 A N 7.189 129.890 122.820 -0.198 0.000 2.318 110 A HA 0.761 5.085 4.320 0.005 0.000 0.324 110 A C -0.289 177.361 177.584 0.111 0.000 1.170 110 A CA -0.452 51.548 52.037 -0.062 0.000 0.810 110 A CB 1.362 20.288 19.000 -0.122 0.000 1.198 110 A HN 0.777 nan 8.150 nan 0.000 0.484 114 T N 6.280 120.926 114.554 0.154 0.000 2.824 114 T HA 0.690 5.043 4.350 0.005 0.000 0.282 114 T C -0.578 174.169 174.700 0.079 0.000 0.993 114 T CA -0.528 61.676 62.100 0.174 0.000 0.967 114 T CB 1.408 70.465 68.868 0.314 0.000 0.960 114 T HN 0.239 nan 8.240 nan 0.000 0.441 115 L N 3.029 124.316 121.223 0.106 0.000 2.329 115 L HA 0.795 5.138 4.340 0.005 0.000 0.279 115 L C -0.730 176.167 176.870 0.046 0.000 1.014 115 L CA -1.160 53.718 54.840 0.064 0.000 0.814 115 L CB 1.813 43.943 42.059 0.119 0.000 1.257 115 L HN 0.316 nan 8.230 nan 0.000 0.424 116 V N 1.817 121.715 119.914 -0.026 0.000 2.588 116 V HA 0.336 4.459 4.120 0.005 0.000 0.304 116 V C -0.418 175.632 176.094 -0.074 0.000 1.042 116 V CA -0.646 61.636 62.300 -0.030 0.000 0.877 116 V CB 2.039 33.824 31.823 -0.063 0.000 0.996 116 V HN 0.758 nan 8.190 nan 0.000 0.425 117 E N 3.395 123.568 120.200 -0.046 0.000 2.113 117 E HA 0.563 4.916 4.350 0.005 0.000 0.273 117 E C -1.522 175.012 176.600 -0.110 0.000 0.924 117 E CA -0.432 55.920 56.400 -0.079 0.000 0.764 117 E CB 1.799 31.460 29.700 -0.064 0.000 1.104 117 E HN 0.515 nan 8.360 nan 0.000 0.406 118 V N 3.892 123.654 119.914 -0.254 0.000 2.370 118 V HA 0.225 4.348 4.120 0.005 0.000 0.279 118 V C -0.064 175.847 176.094 -0.305 0.000 1.029 118 V CA -0.602 61.441 62.300 -0.427 0.000 0.870 118 V CB 1.535 32.922 31.823 -0.727 0.000 0.984 118 V HN 0.639 nan 8.190 nan 0.000 0.451 119 S N 4.829 120.424 115.700 -0.174 0.000 2.499 119 S HA 0.512 4.985 4.470 0.005 0.000 0.279 119 S C -0.272 174.161 174.600 -0.278 0.000 1.219 119 S CA -0.543 57.568 58.200 -0.148 0.000 1.062 119 S CB 0.344 63.526 63.200 -0.030 0.000 0.978 119 S HN 0.707 nan 8.310 nan 0.000 0.489 120 H N 2.100 121.154 119.070 -0.026 0.000 2.649 120 H HA 0.290 4.848 4.556 0.003 0.000 0.337 120 H C -1.584 173.676 175.328 -0.113 0.000 1.282 120 H CA -1.931 54.087 56.048 -0.050 0.000 1.333 120 H CB 0.132 29.871 29.762 -0.039 0.000 1.787 120 H HN 0.304 nan 8.280 nan 0.000 0.632 121 P HA -0.104 nan 4.420 nan 0.000 0.217 121 P C 0.720 177.776 177.300 -0.406 0.000 1.150 121 P CA 1.575 64.458 63.100 -0.362 0.000 0.832 121 P CB 0.362 31.655 31.700 -0.678 0.000 0.787 122 H N -3.038 116.034 119.070 0.005 0.000 2.893 122 H HA 0.648 5.206 4.556 0.003 0.000 0.270 122 H C 0.721 176.036 175.328 -0.022 0.000 1.095 122 H CA 0.334 56.360 56.048 -0.036 0.000 1.186 122 H CB 0.942 30.635 29.762 -0.116 0.000 1.562 122 H HN 0.048 nan 8.280 nan 0.000 0.536 123 A N 0.763 123.642 122.820 0.098 0.000 2.506 123 A HA 0.625 4.948 4.320 0.005 0.000 0.305 123 A C -1.075 176.583 177.584 0.123 0.000 1.166 123 A CA -0.011 52.080 52.037 0.091 0.000 0.638 123 A CB 0.927 19.969 19.000 0.070 0.000 1.336 123 A HN 0.085 nan 8.150 nan 0.000 0.493 124 V N -2.360 117.625 119.914 0.119 0.000 3.181 124 V HA 0.847 4.971 4.120 0.005 0.000 0.308 124 V C -1.841 174.333 176.094 0.134 0.000 1.214 124 V CA -0.882 61.476 62.300 0.096 0.000 1.053 124 V CB 2.070 33.895 31.823 0.004 0.000 1.069 124 V HN 0.718 nan 8.190 nan 0.000 0.441 125 D N 1.958 122.394 120.400 0.060 0.000 2.192 125 D HA 0.612 5.255 4.640 0.005 0.000 0.246 125 D C -0.695 175.574 176.300 -0.051 0.000 1.042 125 D CA -0.128 53.890 54.000 0.030 0.000 0.847 125 D CB 2.050 42.874 40.800 0.039 0.000 1.186 125 D HN 0.514 nan 8.370 nan 0.000 0.461 126 I N 2.871 123.415 120.570 -0.043 0.000 2.355 126 I HA 0.326 4.499 4.170 0.005 0.000 0.288 126 I C 0.197 176.250 176.117 -0.108 0.000 0.999 126 I CA -0.494 60.762 61.300 -0.072 0.000 1.163 126 I CB 1.061 39.033 38.000 -0.047 0.000 1.316 126 I HN 0.203 nan 8.210 nan 0.000 0.454 127 I N 6.003 126.471 120.570 -0.169 0.000 2.315 127 I HA 0.258 4.431 4.170 0.005 0.000 0.291 127 I C 0.252 176.215 176.117 -0.258 0.000 1.006 127 I CA -0.343 60.778 61.300 -0.299 0.000 1.265 127 I CB 1.076 38.833 38.000 -0.405 0.000 1.387 127 I HN 0.546 nan 8.210 nan 0.000 0.475 128 Q N 6.604 126.252 119.800 -0.254 0.000 2.333 128 Q HA 0.506 4.849 4.340 0.005 0.000 0.265 128 Q C -1.689 174.197 176.000 -0.189 0.000 0.989 128 Q CA -0.880 54.832 55.803 -0.152 0.000 0.842 128 Q CB 1.939 30.639 28.738 -0.063 0.000 1.262 128 Q HN 0.569 nan 8.270 nan 0.000 0.451 129 L N 3.693 124.822 121.223 -0.156 0.000 2.305 129 L HA 0.568 4.911 4.340 0.005 0.000 0.284 129 L C -1.250 175.606 176.870 -0.022 0.000 1.013 129 L CA 0.205 54.943 54.840 -0.169 0.000 0.819 129 L CB 2.109 43.936 42.059 -0.387 0.000 1.227 129 L HN 0.621 nan 8.230 nan 0.000 0.417 130 T N 4.803 119.351 114.554 -0.010 0.000 2.847 130 T HA 0.778 5.131 4.350 0.005 0.000 0.291 130 T C -0.496 174.157 174.700 -0.079 0.000 0.998 130 T CA -0.404 61.699 62.100 0.005 0.000 0.967 130 T CB 1.363 70.241 68.868 0.018 0.000 0.954 130 T HN 0.746 nan 8.240 nan 0.000 0.441 131 A N 3.051 125.744 122.820 -0.211 0.000 2.317 131 A HA 0.833 5.156 4.320 0.005 0.000 0.327 131 A C 0.037 177.328 177.584 -0.489 0.000 1.178 131 A CA -0.627 51.018 52.037 -0.653 0.000 0.817 131 A CB 0.779 18.873 19.000 -1.511 0.000 1.189 131 A HN 0.684 nan 8.150 nan 0.000 0.489 132 T N 1.226 115.659 114.554 -0.202 0.000 2.916 132 T HA 0.612 4.965 4.350 0.005 0.000 0.298 132 T C -0.436 174.538 174.700 0.457 0.000 1.031 132 T CA -0.229 61.967 62.100 0.160 0.000 0.993 132 T CB 0.810 69.799 68.868 0.201 0.000 1.045 132 T HN 1.445 nan 8.240 nan 0.000 0.454 133 C N 0.636 120.174 119.300 0.396 0.000 3.323 133 C HA 0.984 5.447 4.460 0.005 0.000 0.324 133 C C 0.278 175.200 174.990 -0.112 0.000 1.428 133 C CA -1.316 57.890 59.018 0.313 0.000 1.368 133 C CB 0.486 28.492 27.740 0.444 0.000 1.731 133 C HN 1.082 nan 8.230 nan 0.000 0.455 134 A N 0.779 123.529 122.820 -0.116 0.000 2.386 134 A HA 0.556 4.879 4.320 0.005 0.000 0.248 134 A C 1.434 178.960 177.584 -0.098 0.000 1.082 134 A CA 0.484 52.389 52.037 -0.219 0.000 0.789 134 A CB -0.318 18.641 19.000 -0.069 0.000 1.025 134 A HN 2.245 nan 8.150 nan 0.000 0.490 135 G N 0.596 109.306 108.800 -0.150 0.000 2.469 135 G HA2 -0.254 3.709 3.960 0.005 0.000 0.219 135 G HA3 -0.254 3.709 3.960 0.005 0.000 0.219 135 G C 0.784 175.628 174.900 -0.093 0.000 1.150 135 G CA 1.303 46.320 45.100 -0.139 0.000 0.763 135 G HN 0.904 nan 8.290 nan 0.000 0.561 136 D N -0.120 120.249 120.400 -0.053 0.000 2.324 136 D HA 0.026 4.669 4.640 0.005 0.000 0.235 136 D C 1.651 177.955 176.300 0.007 0.000 1.095 136 D CA 0.165 54.147 54.000 -0.030 0.000 0.871 136 D CB -0.114 40.675 40.800 -0.019 0.000 0.906 136 D HN 0.427 nan 8.370 nan 0.000 0.522 137 Q N -0.536 119.294 119.800 0.051 0.000 2.246 137 Q HA 0.037 4.380 4.340 0.005 0.000 0.222 137 Q C 1.818 177.895 176.000 0.129 0.000 0.851 137 Q CA 0.547 56.438 55.803 0.146 0.000 0.945 137 Q CB 0.698 29.648 28.738 0.354 0.000 1.122 137 Q HN 0.405 nan 8.270 nan 0.000 0.508 138 T N -1.365 113.212 114.554 0.039 0.000 2.788 138 T HA -0.124 4.229 4.350 0.005 0.000 0.268 138 T C 1.972 176.672 174.700 0.000 0.000 1.044 138 T CA 1.142 63.255 62.100 0.022 0.000 1.139 138 T CB -0.207 68.491 68.868 -0.284 0.000 0.867 138 T HN 0.216 nan 8.240 nan 0.000 0.454 139 A N 2.072 124.855 122.820 -0.062 0.000 2.019 139 A HA -0.104 4.219 4.320 0.005 0.000 0.219 139 A C 2.158 179.676 177.584 -0.111 0.000 1.164 139 A CA 1.673 53.668 52.037 -0.069 0.000 0.644 139 A CB -0.611 18.344 19.000 -0.075 0.000 0.805 139 A HN 0.549 nan 8.150 nan 0.000 0.449 140 D N -2.066 118.208 120.400 -0.210 0.000 2.249 140 D HA -0.026 4.617 4.640 0.005 0.000 0.205 140 D C 0.844 176.793 176.300 -0.584 0.000 0.962 140 D CA 1.189 54.905 54.000 -0.473 0.000 0.860 140 D CB -0.073 40.258 40.800 -0.782 0.000 0.955 140 D HN 0.641 nan 8.370 nan 0.000 0.505 141 Y N -1.784 118.460 120.300 -0.093 0.000 2.423 141 Y HA 0.160 4.713 4.550 0.005 0.000 0.257 141 Y C 1.941 177.559 175.900 -0.470 0.000 1.087 141 Y CA -0.952 56.947 58.100 -0.335 0.000 1.258 141 Y CB -0.121 37.973 38.460 -0.611 0.000 1.237 141 Y HN 0.006 nan 8.280 nan 0.000 0.517 142 W N 1.657 122.797 121.300 -0.266 0.000 2.388 142 W HA -0.193 4.471 4.660 0.006 0.000 0.294 142 W C 0.787 177.283 176.519 -0.039 0.000 1.212 142 W CA 1.812 59.071 57.345 -0.144 0.000 1.271 142 W CB 0.051 29.479 29.460 -0.053 0.000 1.126 142 W HN 0.132 nan 8.180 nan 0.000 0.535 143 D N -0.673 119.787 120.400 0.100 0.000 2.117 143 D HA -0.151 4.492 4.640 0.005 0.000 0.197 143 D C 2.061 178.353 176.300 -0.012 0.000 0.987 143 D CA 1.909 55.931 54.000 0.038 0.000 0.829 143 D CB -0.741 40.080 40.800 0.036 0.000 0.961 143 D HN 0.026 nan 8.370 nan 0.000 0.460 144 T N 0.907 115.444 114.554 -0.029 0.000 2.708 144 T HA -0.128 4.225 4.350 0.005 0.000 0.266 144 T C 1.694 176.399 174.700 0.009 0.000 1.037 144 T CA 0.628 62.706 62.100 -0.037 0.000 1.146 144 T CB -0.289 68.564 68.868 -0.025 0.000 0.865 144 T HN 0.029 nan 8.240 nan 0.000 0.435 145 F N 1.626 121.457 119.950 -0.198 0.000 2.095 145 F HA -0.005 4.525 4.527 0.005 0.000 0.298 145 F C 2.547 178.221 175.800 -0.211 0.000 1.104 145 F CA 0.679 58.514 58.000 -0.274 0.000 1.232 145 F CB -1.010 37.675 39.000 -0.525 0.000 0.987 145 F HN 0.079 nan 8.300 nan 0.000 0.475 146 R N 0.394 120.849 120.500 -0.076 0.000 2.091 146 R HA -0.142 4.201 4.340 0.005 0.000 0.238 146 R C 1.031 177.318 176.300 -0.022 0.000 1.136 146 R CA 0.640 56.684 56.100 -0.093 0.000 0.959 146 R CB -0.465 29.780 30.300 -0.093 0.000 0.856 146 R HN 0.187 nan 8.270 nan 0.000 0.437 150 A N 1.146 123.972 122.820 0.011 0.000 1.972 150 A HA -0.125 4.198 4.320 0.005 0.000 0.219 150 A C 1.287 178.846 177.584 -0.041 0.000 1.169 150 A CA 2.023 54.036 52.037 -0.039 0.000 0.635 150 A CB -0.136 18.834 19.000 -0.049 0.000 0.810 150 A HN 0.293 nan 8.150 nan 0.000 0.446 151 D N -0.916 119.455 120.400 -0.050 0.000 2.402 151 D HA 0.172 4.815 4.640 0.005 0.000 0.216 151 D C 0.136 176.394 176.300 -0.070 0.000 1.128 151 D CA -0.378 53.590 54.000 -0.053 0.000 0.833 151 D CB 0.059 40.829 40.800 -0.049 0.000 0.971 151 D HN 0.353 nan 8.370 nan 0.000 0.503 152 L N 2.501 123.670 121.223 -0.090 0.000 2.578 152 L HA 0.072 4.415 4.340 0.005 0.000 0.279 152 L C 0.241 177.085 176.870 -0.043 0.000 1.227 152 L CA 0.706 55.487 54.840 -0.098 0.000 0.900 152 L CB 0.328 42.307 42.059 -0.132 0.000 1.144 152 L HN -0.013 nan 8.230 nan 0.000 0.496 153 T N 2.821 117.362 114.554 -0.023 0.000 2.907 153 T HA 0.755 5.108 4.350 0.005 0.000 0.292 153 T C -0.414 174.310 174.700 0.040 0.000 1.043 153 T CA -0.324 61.784 62.100 0.012 0.000 1.003 153 T CB 1.601 70.472 68.868 0.005 0.000 1.084 153 T HN 0.853 nan 8.240 nan 0.000 0.483 154 V N -0.308 119.634 119.914 0.046 0.000 2.680 154 V HA 0.807 4.930 4.120 0.005 0.000 0.309 154 V C -1.199 174.897 176.094 0.003 0.000 1.052 154 V CA -1.028 61.280 62.300 0.014 0.000 0.908 154 V CB 1.661 33.419 31.823 -0.108 0.000 1.001 154 V HN 0.887 nan 8.190 nan 0.000 0.431 155 Q N 4.913 124.698 119.800 -0.026 0.000 2.700 155 Q HA 0.447 4.790 4.340 0.005 0.000 0.249 155 Q C -2.081 173.862 176.000 -0.095 0.000 1.033 155 Q CA -1.469 54.314 55.803 -0.034 0.000 0.804 155 Q CB 2.003 30.732 28.738 -0.014 0.000 1.164 155 Q HN 0.728 nan 8.270 nan 0.000 0.500 156 P HA -0.078 nan 4.420 nan 0.000 0.241 156 P C -0.125 176.975 177.300 -0.334 0.000 1.191 156 P CA 0.913 63.819 63.100 -0.324 0.000 0.771 156 P CB 0.542 31.956 31.700 -0.477 0.000 0.929 157 H N -0.864 118.235 119.070 0.048 0.000 2.581 157 H HA 0.388 4.948 4.556 0.006 0.000 0.275 157 H C 1.319 176.664 175.328 0.028 0.000 1.126 157 H CA 0.504 56.579 56.048 0.044 0.000 1.097 157 H CB 0.391 30.179 29.762 0.043 0.000 1.626 157 H HN 0.153 nan 8.280 nan 0.000 0.565 158 G N 0.000 108.846 108.800 0.076 0.000 5.446 158 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 158 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 158 G CA 0.000 45.126 45.100 0.043 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925