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 4gal_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNVPHKSSLP EGIRPGTVLR IRGLVPPNAS RFHVNLLCGE EQGSDAALHF DATA SEQUENCE NPRLDTSEVV FNSKEQGSWG REERGPGVPF QRGQPFEVLI IASDDGFKAV DATA SEQUENCE VGDAQYHHFR HRLPLARVRL VEVGGDVQLD SVRIF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 2 N N 0.859 119.543 118.700 -0.028 0.000 2.392 2 N HA 0.453 5.193 4.740 0.000 0.000 0.177 2 N C 0.533 176.052 175.510 0.014 0.000 1.066 2 N CA 0.297 53.340 53.050 -0.012 0.000 0.895 2 N CB 0.412 38.875 38.487 -0.040 0.000 0.988 2 N HN 0.495 nan 8.380 nan 0.000 0.457 3 V N 0.448 120.364 119.914 0.002 0.000 3.902 3 V HA -0.196 3.924 4.120 0.000 0.000 0.552 3 V C -2.257 173.856 176.094 0.032 0.000 0.753 3 V CA 0.233 62.540 62.300 0.012 0.000 2.128 3 V CB -0.467 31.364 31.823 0.013 0.000 2.493 3 V HN 0.418 nan 8.190 nan 0.000 0.525 4 P HA 0.147 nan 4.420 nan 0.000 0.262 4 P C -0.984 176.361 177.300 0.075 0.000 1.199 4 P CA 0.445 63.579 63.100 0.055 0.000 0.763 4 P CB 0.062 31.797 31.700 0.058 0.000 0.790 5 H N 2.637 121.707 119.070 -0.001 0.000 2.467 5 H HA 0.510 5.066 4.556 0.000 0.000 0.326 5 H C -0.648 174.687 175.328 0.013 0.000 1.094 5 H CA -0.543 55.504 56.048 -0.001 0.000 1.253 5 H CB 0.929 30.683 29.762 -0.012 0.000 1.439 5 H HN 0.104 nan 8.280 nan 0.000 0.479 6 K N 2.860 122.935 120.400 -0.541 0.000 2.426 6 K HA 0.443 4.763 4.320 0.000 0.000 0.254 6 K C -1.386 174.929 176.600 -0.475 0.000 0.936 6 K CA -0.635 55.443 56.287 -0.347 0.000 0.801 6 K CB 1.953 34.357 32.500 -0.160 0.000 1.139 6 K HN 0.587 nan 8.250 nan 0.000 0.424 7 S N 0.852 116.419 115.700 -0.221 0.000 2.561 7 S HA 0.349 4.819 4.470 0.000 0.000 0.303 7 S C -0.895 173.684 174.600 -0.035 0.000 1.110 7 S CA -0.751 57.392 58.200 -0.096 0.000 1.034 7 S CB 1.734 64.974 63.200 0.067 0.000 1.010 7 S HN 0.475 nan 8.310 nan 0.000 0.482 8 S N 2.234 117.914 115.700 -0.033 0.000 2.586 8 S HA 0.631 5.101 4.470 0.000 0.000 0.274 8 S C -0.613 173.987 174.600 0.001 0.000 1.281 8 S CA -0.602 57.589 58.200 -0.014 0.000 1.035 8 S CB 0.025 63.214 63.200 -0.017 0.000 0.962 8 S HN 0.616 nan 8.310 nan 0.000 0.512 9 L N 6.213 127.441 121.223 0.009 0.000 2.480 9 L HA 0.336 4.676 4.340 0.000 0.000 0.253 9 L C -1.631 175.249 176.870 0.017 0.000 1.324 9 L CA -1.394 53.457 54.840 0.017 0.000 0.916 9 L CB 1.627 43.703 42.059 0.028 0.000 1.160 9 L HN 0.508 nan 8.230 nan 0.000 0.503 10 P HA -0.220 nan 4.420 nan 0.000 0.216 10 P C 0.762 178.070 177.300 0.014 0.000 1.157 10 P CA 1.562 64.669 63.100 0.011 0.000 0.880 10 P CB 0.461 32.166 31.700 0.008 0.000 0.791 11 E N -0.522 119.688 120.200 0.017 0.000 2.502 11 E HA 0.208 4.558 4.350 0.000 0.000 0.194 11 E C 1.223 177.836 176.600 0.022 0.000 1.062 11 E CA 0.402 56.813 56.400 0.019 0.000 0.867 11 E CB -0.133 29.580 29.700 0.020 0.000 0.888 11 E HN 0.273 nan 8.360 nan 0.000 0.510 12 G N 2.153 110.969 108.800 0.026 0.000 2.632 12 G HA2 -0.261 3.699 3.960 0.000 0.000 0.224 12 G HA3 -0.261 3.699 3.960 0.000 0.000 0.224 12 G C -0.221 174.706 174.900 0.045 0.000 1.341 12 G CA -0.172 44.949 45.100 0.034 0.000 0.880 12 G HN 0.264 nan 8.290 nan 0.000 0.566 13 I N -2.672 117.932 120.570 0.056 0.000 2.730 13 I HA 0.918 5.089 4.170 0.000 0.000 0.298 13 I C -0.074 176.076 176.117 0.055 0.000 1.089 13 I CA -1.406 59.937 61.300 0.072 0.000 1.041 13 I CB 2.233 40.303 38.000 0.116 0.000 1.235 13 I HN 0.779 nan 8.210 nan 0.000 0.423 14 R N 2.559 123.093 120.500 0.056 0.000 2.919 14 R HA 0.603 4.943 4.340 0.000 0.000 0.260 14 R C -2.807 173.522 176.300 0.049 0.000 1.067 14 R CA -1.927 54.195 56.100 0.036 0.000 1.003 14 R CB 1.149 31.468 30.300 0.032 0.000 1.192 14 R HN 0.368 nan 8.270 nan 0.000 0.488 15 P HA 0.024 nan 4.420 nan 0.000 0.264 15 P C 0.272 177.609 177.300 0.060 0.000 1.193 15 P CA 0.958 64.087 63.100 0.048 0.000 0.763 15 P CB 0.478 32.201 31.700 0.038 0.000 0.810 16 G N 1.182 110.029 108.800 0.078 0.000 2.154 16 G HA2 -0.158 3.802 3.960 0.000 0.000 0.186 16 G HA3 -0.158 3.802 3.960 0.000 0.000 0.186 16 G C 0.134 175.098 174.900 0.107 0.000 1.000 16 G CA -0.374 44.776 45.100 0.083 0.000 0.664 16 G HN 0.575 nan 8.290 nan 0.000 0.513 17 T N 0.717 115.345 114.554 0.124 0.000 2.837 17 T HA 0.593 4.943 4.350 0.000 0.000 0.285 17 T C 0.025 174.824 174.700 0.165 0.000 0.984 17 T CA -0.234 61.951 62.100 0.141 0.000 1.049 17 T CB 2.383 71.333 68.868 0.138 0.000 0.947 17 T HN 0.450 nan 8.240 nan 0.000 0.472 18 V N 4.646 124.666 119.914 0.177 0.000 2.487 18 V HA 0.457 4.577 4.120 0.000 0.000 0.298 18 V C -0.821 175.342 176.094 0.115 0.000 1.028 18 V CA -0.857 61.556 62.300 0.188 0.000 0.860 18 V CB 1.683 33.667 31.823 0.269 0.000 0.991 18 V HN 0.605 nan 8.190 nan 0.000 0.427 19 L N 5.394 126.665 121.223 0.081 0.000 2.280 19 L HA 0.580 4.921 4.340 0.000 0.000 0.287 19 L C 0.086 176.971 176.870 0.024 0.000 1.023 19 L CA 0.055 54.897 54.840 0.003 0.000 0.819 19 L CB 1.328 43.388 42.059 0.002 0.000 1.212 19 L HN 0.575 nan 8.230 nan 0.000 0.420 20 R N 4.146 124.640 120.500 -0.009 0.000 2.343 20 R HA 0.734 5.075 4.340 0.000 0.000 0.320 20 R C -1.314 174.993 176.300 0.011 0.000 0.956 20 R CA -0.518 55.614 56.100 0.055 0.000 0.836 20 R CB 0.811 31.200 30.300 0.148 0.000 1.151 20 R HN 0.568 nan 8.270 nan 0.000 0.450 21 I N 4.213 124.820 120.570 0.061 0.000 2.436 21 I HA 0.452 4.622 4.170 0.000 0.000 0.289 21 I C -0.268 175.883 176.117 0.057 0.000 1.010 21 I CA -0.544 60.791 61.300 0.058 0.000 1.098 21 I CB 1.995 40.088 38.000 0.155 0.000 1.266 21 I HN 0.478 nan 8.210 nan 0.000 0.434 22 R N 3.821 124.239 120.500 -0.136 0.000 2.670 22 R HA 0.908 5.248 4.340 0.000 0.000 0.289 22 R C -0.332 175.605 176.300 -0.606 0.000 0.965 22 R CA -0.939 54.938 56.100 -0.371 0.000 0.899 22 R CB 2.406 32.574 30.300 -0.221 0.000 1.173 22 R HN 0.843 nan 8.270 nan 0.000 0.456 23 G N 1.100 109.231 108.800 -1.115 0.000 2.430 23 G HA2 0.404 4.364 3.960 0.000 0.000 0.300 23 G HA3 0.404 4.364 3.960 0.000 0.000 0.300 23 G C -2.373 172.047 174.900 -0.801 0.000 1.330 23 G CA -0.683 43.924 45.100 -0.821 0.000 0.813 23 G HN 0.371 nan 8.290 nan 0.000 0.487 24 L N 0.008 121.021 121.223 -0.350 0.000 2.362 24 L HA 0.826 5.166 4.340 0.000 0.000 0.271 24 L C -0.593 176.281 176.870 0.006 0.000 1.002 24 L CA -0.864 53.900 54.840 -0.127 0.000 0.818 24 L CB 2.271 44.270 42.059 -0.099 0.000 1.298 24 L HN 0.404 nan 8.230 nan 0.000 0.420 25 V N 7.056 127.042 119.914 0.120 0.000 2.348 25 V HA 0.382 4.503 4.120 0.000 0.000 0.270 25 V C -1.862 174.250 176.094 0.030 0.000 1.037 25 V CA -1.444 60.895 62.300 0.065 0.000 0.872 25 V CB 0.733 32.646 31.823 0.150 0.000 1.002 25 V HN 0.736 nan 8.190 nan 0.000 0.464 26 P HA 0.110 nan 4.420 nan 0.000 0.270 26 P C -2.094 175.211 177.300 0.007 0.000 1.227 26 P CA -1.227 61.869 63.100 -0.007 0.000 0.788 26 P CB 0.114 31.802 31.700 -0.022 0.000 0.926 27 P HA -0.167 nan 4.420 nan 0.000 0.217 27 P C 0.683 177.989 177.300 0.009 0.000 1.151 27 P CA 1.724 64.829 63.100 0.009 0.000 0.849 27 P CB -0.016 31.686 31.700 0.004 0.000 0.787 28 N N -1.112 117.591 118.700 0.005 0.000 2.480 28 N HA 0.265 5.005 4.740 0.000 0.000 0.281 28 N C -0.318 175.195 175.510 0.005 0.000 1.381 28 N CA -0.224 52.828 53.050 0.005 0.000 0.903 28 N CB 0.505 38.993 38.487 0.001 0.000 1.274 28 N HN 0.005 nan 8.380 nan 0.000 0.505 29 A N -0.169 122.657 122.820 0.010 0.000 2.498 29 A HA 0.264 4.584 4.320 0.000 0.000 0.239 29 A C 1.159 178.749 177.584 0.010 0.000 1.068 29 A CA 0.271 52.316 52.037 0.014 0.000 0.766 29 A CB 0.576 19.593 19.000 0.028 0.000 1.003 29 A HN 0.236 nan 8.150 nan 0.000 0.497 30 S N 0.990 116.693 115.700 0.004 0.000 2.527 30 S HA 0.222 4.692 4.470 0.000 0.000 0.225 30 S C 0.674 175.253 174.600 -0.036 0.000 1.046 30 S CA 0.848 59.039 58.200 -0.016 0.000 0.929 30 S CB 0.025 63.215 63.200 -0.017 0.000 0.851 30 S HN 0.913 nan 8.310 nan 0.000 0.565 31 R N -0.284 120.204 120.500 -0.020 0.000 2.709 31 R HA 0.531 4.871 4.340 0.000 0.000 0.270 31 R C -1.639 174.670 176.300 0.015 0.000 1.038 31 R CA -0.901 55.151 56.100 -0.080 0.000 0.872 31 R CB 0.740 30.948 30.300 -0.154 0.000 1.259 31 R HN 0.287 nan 8.270 nan 0.000 0.473 32 F N -1.277 118.516 119.950 -0.262 0.000 2.692 32 F HA 0.714 5.242 4.527 0.000 0.000 0.320 32 F C -1.106 174.513 175.800 -0.303 0.000 1.123 32 F CA -1.006 56.825 58.000 -0.281 0.000 0.961 32 F CB 1.794 40.609 39.000 -0.307 0.000 1.383 32 F HN 0.766 nan 8.300 nan 0.000 0.483 33 H N -1.227 117.786 119.070 -0.096 0.000 3.016 33 H HA 0.774 5.331 4.556 0.000 0.000 0.362 33 H C -2.230 173.099 175.328 0.001 0.000 1.233 33 H CA -1.248 54.644 56.048 -0.260 0.000 1.124 33 H CB 1.502 31.136 29.762 -0.215 0.000 1.850 33 H HN 0.702 nan 8.280 nan 0.000 0.549 34 V N 2.629 122.606 119.914 0.106 0.000 2.443 34 V HA 0.237 4.357 4.120 0.000 0.000 0.293 34 V C -0.658 175.515 176.094 0.131 0.000 1.021 34 V CA -0.797 61.593 62.300 0.151 0.000 0.848 34 V CB 1.246 33.152 31.823 0.138 0.000 0.998 34 V HN 0.677 nan 8.190 nan 0.000 0.424 35 N N 4.578 123.389 118.700 0.185 0.000 2.362 35 N HA 0.610 5.350 4.740 0.000 0.000 0.298 35 N C -0.965 174.588 175.510 0.072 0.000 1.048 35 N CA -0.464 52.678 53.050 0.153 0.000 0.858 35 N CB 2.733 41.346 38.487 0.211 0.000 1.218 35 N HN 0.521 nan 8.380 nan 0.000 0.488 36 L N 3.088 124.324 121.223 0.021 0.000 2.283 36 L HA 0.450 4.790 4.340 0.000 0.000 0.281 36 L C -0.109 176.782 176.870 0.035 0.000 1.033 36 L CA -0.486 54.358 54.840 0.006 0.000 0.848 36 L CB 0.457 42.479 42.059 -0.061 0.000 1.226 36 L HN 0.255 nan 8.230 nan 0.000 0.429 37 L N 1.560 122.805 121.223 0.037 0.000 2.416 37 L HA 0.339 4.679 4.340 0.000 0.000 0.262 37 L C 0.704 177.586 176.870 0.020 0.000 1.093 37 L CA -0.559 54.294 54.840 0.022 0.000 0.801 37 L CB 1.823 43.891 42.059 0.016 0.000 1.191 37 L HN 0.638 nan 8.230 nan 0.000 0.459 38 C N 0.397 119.701 119.300 0.006 0.000 2.906 38 C HA 0.495 4.955 4.460 0.000 0.000 0.274 38 C C 0.904 175.894 174.990 -0.000 0.000 1.257 38 C CA -0.063 58.959 59.018 0.007 0.000 1.695 38 C CB -0.773 26.968 27.740 0.001 0.000 1.958 38 C HN 0.921 nan 8.230 nan 0.000 0.619 39 G N -0.331 108.466 108.800 -0.005 0.000 2.550 39 G HA2 0.377 4.338 3.960 0.000 0.000 0.293 39 G HA3 0.377 4.338 3.960 0.000 0.000 0.293 39 G C -0.572 174.324 174.900 -0.007 0.000 1.402 39 G CA -0.244 44.851 45.100 -0.007 0.000 0.784 39 G HN 0.188 nan 8.290 nan 0.000 0.482 40 E N -0.174 120.021 120.200 -0.008 0.000 2.472 40 E HA 0.055 4.405 4.350 0.000 0.000 0.196 40 E C 0.642 177.236 176.600 -0.009 0.000 1.033 40 E CA -0.122 56.273 56.400 -0.007 0.000 0.886 40 E CB 0.419 30.114 29.700 -0.008 0.000 0.944 40 E HN 0.574 nan 8.360 nan 0.000 0.492 41 E N 1.612 121.804 120.200 -0.013 0.000 2.404 41 E HA -0.009 4.341 4.350 0.000 0.000 0.261 41 E C -0.416 176.173 176.600 -0.019 0.000 1.074 41 E CA 0.042 56.433 56.400 -0.016 0.000 0.917 41 E CB 0.650 30.337 29.700 -0.020 0.000 0.965 41 E HN 0.018 nan 8.360 nan 0.000 0.433 42 Q N 0.081 119.871 119.800 -0.016 0.000 2.352 42 Q HA 0.356 4.696 4.340 0.000 0.000 0.260 42 Q C 0.727 176.707 176.000 -0.033 0.000 0.976 42 Q CA 0.772 56.565 55.803 -0.016 0.000 0.881 42 Q CB 0.763 29.496 28.738 -0.008 0.000 1.235 42 Q HN 0.917 nan 8.270 nan 0.000 0.419 43 G N 1.497 110.270 108.800 -0.045 0.000 2.143 43 G HA2 -0.316 3.644 3.960 0.000 0.000 0.248 43 G HA3 -0.316 3.644 3.960 0.000 0.000 0.248 43 G C 0.229 175.060 174.900 -0.115 0.000 0.991 43 G CA 0.358 45.408 45.100 -0.082 0.000 0.689 43 G HN 0.649 nan 8.290 nan 0.000 0.522 44 S N -0.230 115.417 115.700 -0.089 0.000 2.576 44 S HA 0.377 4.847 4.470 0.000 0.000 0.272 44 S C 0.478 174.999 174.600 -0.132 0.000 1.352 44 S CA 0.165 58.313 58.200 -0.086 0.000 1.021 44 S CB 0.587 63.757 63.200 -0.050 0.000 0.887 44 S HN 0.268 nan 8.310 nan 0.000 0.542 45 D N 1.399 121.731 120.400 -0.113 0.000 2.423 45 D HA 0.449 5.089 4.640 0.000 0.000 0.238 45 D C -0.204 176.038 176.300 -0.096 0.000 1.142 45 D CA 0.678 54.601 54.000 -0.129 0.000 0.884 45 D CB 0.795 41.551 40.800 -0.073 0.000 1.199 45 D HN 0.733 nan 8.370 nan 0.000 0.438 46 A N 1.104 123.858 122.820 -0.109 0.000 2.311 46 A HA 0.593 4.913 4.320 0.000 0.000 0.306 46 A C 0.753 178.379 177.584 0.070 0.000 1.189 46 A CA -0.326 51.697 52.037 -0.023 0.000 0.791 46 A CB 1.454 20.430 19.000 -0.041 0.000 1.172 46 A HN 0.482 nan 8.150 nan 0.000 0.481 47 A N 2.317 125.206 122.820 0.115 0.000 1.969 47 A HA 0.347 4.668 4.320 0.000 0.000 0.218 47 A C 0.632 178.384 177.584 0.280 0.000 1.169 47 A CA 1.664 53.841 52.037 0.233 0.000 0.635 47 A CB -0.207 18.955 19.000 0.271 0.000 0.810 47 A HN 1.564 nan 8.150 nan 0.000 0.445 48 L N -2.089 119.188 121.223 0.090 0.000 2.482 48 L HA 0.609 4.949 4.340 0.000 0.000 0.263 48 L C -1.353 175.534 176.870 0.028 0.000 0.957 48 L CA -0.602 54.207 54.840 -0.051 0.000 0.836 48 L CB 2.080 43.889 42.059 -0.416 0.000 1.324 48 L HN 0.317 nan 8.230 nan 0.000 0.406 49 H N 4.144 123.177 119.070 -0.062 0.000 2.906 49 H HA 0.514 5.070 4.556 0.000 0.000 0.324 49 H C -2.129 173.139 175.328 -0.100 0.000 0.973 49 H CA -0.499 55.557 56.048 0.014 0.000 1.321 49 H CB 1.098 30.988 29.762 0.213 0.000 1.535 49 H HN 0.555 nan 8.280 nan 0.000 0.518 50 F N 5.681 125.277 119.950 -0.588 0.000 2.411 50 F HA 0.380 4.908 4.527 0.000 0.000 0.352 50 F C -0.895 174.373 175.800 -0.886 0.000 1.123 50 F CA -0.595 56.927 58.000 -0.796 0.000 1.044 50 F CB 0.842 39.478 39.000 -0.606 0.000 1.135 50 F HN 0.699 nan 8.300 nan 0.000 0.461 51 N N 8.021 125.935 118.700 -1.309 0.000 2.716 51 N HA 0.339 5.079 4.740 0.000 0.000 0.253 51 N C -3.075 171.765 175.510 -1.116 0.000 1.170 51 N CA -1.764 50.610 53.050 -1.127 0.000 0.807 51 N CB 1.449 39.426 38.487 -0.850 0.000 1.183 51 N HN 0.219 nan 8.380 nan 0.000 0.524 52 P HA 0.138 nan 4.420 nan 0.000 0.271 52 P C -1.014 175.820 177.300 -0.775 0.000 1.226 52 P CA 0.137 62.512 63.100 -1.210 0.000 0.765 52 P CB 0.458 31.046 31.700 -1.853 0.000 0.835 53 R N 3.671 123.893 120.500 -0.463 0.000 2.272 53 R HA 0.284 4.624 4.340 0.000 0.000 0.323 53 R C 0.692 176.886 176.300 -0.178 0.000 1.002 53 R CA -0.701 55.229 56.100 -0.285 0.000 0.900 53 R CB 0.838 31.006 30.300 -0.220 0.000 1.151 53 R HN 0.354 nan 8.270 nan 0.000 0.507 54 L N 2.294 123.436 121.223 -0.135 0.000 2.240 54 L HA -0.102 4.238 4.340 0.000 0.000 0.211 54 L C 1.626 178.470 176.870 -0.043 0.000 1.106 54 L CA 1.567 56.371 54.840 -0.060 0.000 0.793 54 L CB -0.794 41.254 42.059 -0.019 0.000 0.927 54 L HN 0.626 nan 8.230 nan 0.000 0.446 55 D N -1.083 119.286 120.400 -0.053 0.000 2.219 55 D HA -0.157 4.483 4.640 0.000 0.000 0.205 55 D C 1.626 177.902 176.300 -0.039 0.000 0.970 55 D CA 1.509 55.486 54.000 -0.038 0.000 0.851 55 D CB -0.464 40.313 40.800 -0.038 0.000 0.943 55 D HN 0.380 nan 8.370 nan 0.000 0.488 56 T N -4.622 109.900 114.554 -0.053 0.000 3.040 56 T HA 0.277 4.627 4.350 0.000 0.000 0.266 56 T C 0.369 175.045 174.700 -0.039 0.000 1.005 56 T CA 0.075 62.148 62.100 -0.046 0.000 0.906 56 T CB -0.253 68.581 68.868 -0.057 0.000 1.082 56 T HN -0.015 nan 8.240 nan 0.000 0.531 57 S N 1.425 117.101 115.700 -0.041 0.000 3.711 57 S HA -0.121 4.349 4.470 0.000 0.000 0.374 57 S C -0.398 174.189 174.600 -0.022 0.000 0.969 57 S CA 0.559 58.745 58.200 -0.023 0.000 1.198 57 S CB -1.607 61.592 63.200 -0.002 0.000 0.903 57 S HN 0.862 nan 8.310 nan 0.000 0.493 58 E N -0.764 119.401 120.200 -0.058 0.000 2.390 58 E HA 0.575 4.925 4.350 0.000 0.000 0.277 58 E C -0.990 175.535 176.600 -0.125 0.000 0.939 58 E CA -0.969 55.400 56.400 -0.053 0.000 0.769 58 E CB 2.203 31.866 29.700 -0.061 0.000 1.251 58 E HN 0.095 nan 8.360 nan 0.000 0.450 59 V N 2.195 122.064 119.914 -0.076 0.000 2.407 59 V HA 0.312 4.432 4.120 0.000 0.000 0.291 59 V C -0.460 175.530 176.094 -0.173 0.000 1.018 59 V CA -0.702 61.459 62.300 -0.231 0.000 0.842 59 V CB 1.583 33.369 31.823 -0.062 0.000 0.996 59 V HN 0.391 nan 8.190 nan 0.000 0.426 60 V N 5.560 125.253 119.914 -0.368 0.000 2.547 60 V HA 0.599 4.719 4.120 0.000 0.000 0.299 60 V C -0.709 175.206 176.094 -0.299 0.000 1.040 60 V CA -0.520 61.670 62.300 -0.184 0.000 0.913 60 V CB 1.785 33.508 31.823 -0.165 0.000 0.992 60 V HN 0.657 nan 8.190 nan 0.000 0.449 61 F N 3.330 123.226 119.950 -0.091 0.000 2.520 61 F HA 0.695 5.222 4.527 0.000 0.000 0.322 61 F C 0.289 176.127 175.800 0.063 0.000 1.103 61 F CA -0.499 57.431 58.000 -0.116 0.000 0.926 61 F CB 1.888 40.808 39.000 -0.134 0.000 1.154 61 F HN 0.470 nan 8.300 nan 0.000 0.453 62 N N -0.255 118.587 118.700 0.237 0.000 3.106 62 N HA 0.594 5.334 4.740 0.000 0.000 0.253 62 N C -1.632 174.178 175.510 0.501 0.000 1.506 62 N CA -0.546 52.788 53.050 0.474 0.000 0.876 62 N CB 2.149 40.894 38.487 0.429 0.000 1.452 62 N HN 0.561 nan 8.380 nan 0.000 0.542 63 S N -0.463 115.568 115.700 0.552 0.000 2.667 63 S HA 0.678 5.148 4.470 0.000 0.000 0.292 63 S C -1.125 173.574 174.600 0.165 0.000 1.126 63 S CA -0.828 57.595 58.200 0.371 0.000 0.881 63 S CB 2.545 65.981 63.200 0.394 0.000 1.132 63 S HN 0.560 nan 8.310 nan 0.000 0.492 64 K N 0.573 120.896 120.400 -0.128 0.000 2.541 64 K HA 0.448 4.768 4.320 0.000 0.000 0.250 64 K C -1.793 174.665 176.600 -0.237 0.000 0.950 64 K CA -0.161 55.852 56.287 -0.456 0.000 0.805 64 K CB 1.611 33.477 32.500 -1.058 0.000 1.166 64 K HN 0.844 nan 8.250 nan 0.000 0.430 65 E N 4.036 124.135 120.200 -0.168 0.000 2.241 65 E HA 0.157 4.507 4.350 0.000 0.000 0.263 65 E C -0.892 175.650 176.600 -0.095 0.000 0.882 65 E CA -0.268 56.078 56.400 -0.091 0.000 0.769 65 E CB 1.199 30.886 29.700 -0.022 0.000 1.185 65 E HN 0.551 nan 8.360 nan 0.000 0.415 66 Q N 2.905 122.653 119.800 -0.087 0.000 2.481 66 Q HA -0.291 4.049 4.340 0.000 0.000 0.272 66 Q C 0.712 176.656 176.000 -0.092 0.000 1.157 66 Q CA 1.097 56.857 55.803 -0.072 0.000 0.935 66 Q CB -1.948 26.764 28.738 -0.043 0.000 1.338 66 Q HN 1.334 nan 8.270 nan 0.000 0.494 67 G N -0.858 107.853 108.800 -0.148 0.000 2.217 67 G HA2 -0.343 3.617 3.960 0.000 0.000 0.246 67 G HA3 -0.343 3.617 3.960 0.000 0.000 0.246 67 G C 0.098 174.878 174.900 -0.200 0.000 0.990 67 G CA 0.569 45.569 45.100 -0.166 0.000 0.627 67 G HN 1.130 nan 8.290 nan 0.000 0.522 68 S N -0.646 114.949 115.700 -0.176 0.000 2.503 68 S HA 0.697 5.167 4.470 0.000 0.000 0.301 68 S C -0.300 174.212 174.600 -0.146 0.000 1.087 68 S CA -0.832 57.296 58.200 -0.119 0.000 1.042 68 S CB 1.636 64.830 63.200 -0.010 0.000 1.043 68 S HN 0.459 nan 8.310 nan 0.000 0.489 69 W N 1.531 122.825 121.300 -0.011 0.000 2.150 69 W HA 0.546 5.206 4.660 0.000 0.000 0.341 69 W C 1.182 177.719 176.519 0.030 0.000 1.276 69 W CA 0.249 57.593 57.345 -0.002 0.000 1.238 69 W CB 0.524 29.967 29.460 -0.028 0.000 1.128 69 W HN 1.068 nan 8.180 nan 0.000 0.581 70 G N 1.003 110.009 108.800 0.343 0.000 2.543 70 G HA2 0.346 4.306 3.960 0.000 0.000 0.267 70 G HA3 0.346 4.306 3.960 0.000 0.000 0.267 70 G C -0.972 174.067 174.900 0.232 0.000 1.406 70 G CA -1.067 44.176 45.100 0.239 0.000 1.048 70 G HN 0.481 nan 8.290 nan 0.000 0.548 71 R N 0.262 120.872 120.500 0.182 0.000 2.340 71 R HA 0.197 4.537 4.340 0.000 0.000 0.300 71 R C -0.161 176.256 176.300 0.195 0.000 1.069 71 R CA -0.062 56.128 56.100 0.150 0.000 0.984 71 R CB 0.325 30.689 30.300 0.107 0.000 1.003 71 R HN 0.525 nan 8.270 nan 0.000 0.459 72 E N 2.723 123.017 120.200 0.157 0.000 2.373 72 E HA 0.020 4.370 4.350 0.000 0.000 0.267 72 E C -0.616 176.095 176.600 0.186 0.000 1.032 72 E CA 0.237 56.742 56.400 0.175 0.000 0.889 72 E CB 1.043 30.791 29.700 0.081 0.000 0.984 72 E HN 0.511 nan 8.360 nan 0.000 0.425 73 E N 1.949 122.306 120.200 0.263 0.000 2.227 73 E HA 0.419 4.770 4.350 0.000 0.000 0.268 73 E C -0.713 175.980 176.600 0.156 0.000 0.907 73 E CA -0.736 55.792 56.400 0.213 0.000 0.786 73 E CB 1.880 31.772 29.700 0.320 0.000 1.191 73 E HN 0.189 nan 8.360 nan 0.000 0.411 74 R N 0.453 120.980 120.500 0.044 0.000 2.599 74 R HA 0.450 4.790 4.340 0.000 0.000 0.295 74 R C -0.042 176.200 176.300 -0.096 0.000 0.963 74 R CA -0.449 55.671 56.100 0.033 0.000 0.883 74 R CB 1.882 32.203 30.300 0.035 0.000 1.171 74 R HN 0.615 nan 8.270 nan 0.000 0.450 75 G N 1.968 110.769 108.800 0.002 0.000 2.580 75 G HA2 0.294 4.254 3.960 0.000 0.000 0.278 75 G HA3 0.294 4.254 3.960 0.000 0.000 0.278 75 G C -2.143 172.740 174.900 -0.029 0.000 1.212 75 G CA -1.161 43.844 45.100 -0.159 0.000 0.939 75 G HN 0.412 nan 8.290 nan 0.000 0.513 76 P HA 0.315 nan 4.420 nan 0.000 0.260 76 P C 0.666 178.087 177.300 0.202 0.000 1.651 76 P CA 0.788 63.902 63.100 0.023 0.000 1.139 76 P CB 0.110 31.790 31.700 -0.033 0.000 1.756 77 G N 2.356 111.264 108.800 0.180 0.000 2.828 77 G HA2 -0.148 3.812 3.960 0.000 0.000 0.463 77 G HA3 -0.148 3.812 3.960 0.000 0.000 0.463 77 G C -0.839 174.197 174.900 0.227 0.000 1.394 77 G CA -0.564 44.639 45.100 0.172 0.000 0.862 77 G HN 0.360 nan 8.290 nan 0.000 0.540 78 V N 1.301 121.290 119.914 0.125 0.000 2.294 78 V HA 0.483 4.603 4.120 0.000 0.000 0.272 78 V C -1.108 174.988 176.094 0.002 0.000 1.027 78 V CA -0.426 61.928 62.300 0.089 0.000 0.823 78 V CB 1.451 33.319 31.823 0.076 0.000 1.030 78 V HN 0.748 nan 8.190 nan 0.000 0.457 79 P HA 0.356 nan 4.420 nan 0.000 0.236 79 P C -0.683 176.241 177.300 -0.627 0.000 1.709 79 P CA 0.029 62.906 63.100 -0.371 0.000 0.942 79 P CB -0.224 31.180 31.700 -0.494 0.000 1.615 80 F N -0.500 119.403 119.950 -0.078 0.000 2.588 80 F HA 0.537 5.064 4.527 0.000 0.000 0.314 80 F C 0.472 176.268 175.800 -0.007 0.000 1.069 80 F CA -0.644 57.329 58.000 -0.045 0.000 0.931 80 F CB 2.157 41.099 39.000 -0.096 0.000 1.260 80 F HN -0.256 nan 8.300 nan 0.000 0.465 81 Q N 1.175 121.103 119.800 0.213 0.000 2.345 81 Q HA 0.420 4.760 4.340 0.000 0.000 0.275 81 Q C -1.110 174.966 176.000 0.126 0.000 1.063 81 Q CA -1.162 54.719 55.803 0.130 0.000 0.819 81 Q CB 3.297 32.085 28.738 0.083 0.000 1.356 81 Q HN 0.599 nan 8.270 nan 0.000 0.418 82 R N -0.207 120.345 120.500 0.086 0.000 2.537 82 R HA 0.274 4.614 4.340 0.000 0.000 0.280 82 R C 0.996 177.330 176.300 0.056 0.000 1.058 82 R CA 1.233 57.373 56.100 0.066 0.000 1.057 82 R CB 0.123 30.448 30.300 0.042 0.000 0.973 82 R HN 0.999 nan 8.270 nan 0.000 0.438 83 G N 1.266 110.095 108.800 0.049 0.000 2.148 83 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 83 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 83 G C -0.221 174.704 174.900 0.043 0.000 0.981 83 G CA -0.137 44.984 45.100 0.035 0.000 0.670 83 G HN 0.452 nan 8.290 nan 0.000 0.528 84 Q N 0.032 119.877 119.800 0.075 0.000 2.375 84 Q HA 0.520 4.860 4.340 0.000 0.000 0.271 84 Q C -2.486 173.589 176.000 0.125 0.000 1.074 84 Q CA -1.771 54.083 55.803 0.084 0.000 0.808 84 Q CB 3.081 31.876 28.738 0.094 0.000 1.327 84 Q HN 0.312 nan 8.270 nan 0.000 0.441 85 P HA 0.458 nan 4.420 nan 0.000 0.276 85 P C -0.878 176.492 177.300 0.117 0.000 1.261 85 P CA -0.234 62.867 63.100 0.001 0.000 0.800 85 P CB 0.642 32.298 31.700 -0.072 0.000 1.066 86 F N -2.834 117.139 119.950 0.040 0.000 2.711 86 F HA 0.716 5.243 4.527 0.000 0.000 0.313 86 F C -1.413 174.423 175.800 0.061 0.000 1.141 86 F CA -1.310 56.731 58.000 0.068 0.000 0.941 86 F CB 1.631 40.756 39.000 0.209 0.000 1.349 86 F HN 0.328 nan 8.300 nan 0.000 0.464 87 E N 1.685 122.089 120.200 0.339 0.000 2.263 87 E HA 0.644 4.994 4.350 0.000 0.000 0.268 87 E C -2.254 174.547 176.600 0.335 0.000 0.884 87 E CA -0.809 55.732 56.400 0.235 0.000 0.766 87 E CB 2.592 32.349 29.700 0.095 0.000 1.196 87 E HN 0.687 nan 8.360 nan 0.000 0.416 88 V N 5.499 125.626 119.914 0.354 0.000 2.540 88 V HA 0.443 4.563 4.120 0.000 0.000 0.302 88 V C -0.323 175.849 176.094 0.131 0.000 1.035 88 V CA -0.725 61.719 62.300 0.241 0.000 0.873 88 V CB 1.681 33.671 31.823 0.279 0.000 0.992 88 V HN 0.667 nan 8.190 nan 0.000 0.428 89 L N 5.582 126.859 121.223 0.091 0.000 2.313 89 L HA 0.624 4.964 4.340 0.000 0.000 0.283 89 L C -0.811 176.090 176.870 0.051 0.000 1.013 89 L CA -0.450 54.442 54.840 0.086 0.000 0.816 89 L CB 1.981 44.106 42.059 0.109 0.000 1.236 89 L HN 0.501 nan 8.230 nan 0.000 0.419 90 I N 4.859 125.454 120.570 0.041 0.000 2.390 90 I HA 0.367 4.537 4.170 0.000 0.000 0.283 90 I C -0.519 175.691 176.117 0.156 0.000 1.016 90 I CA -0.279 61.046 61.300 0.043 0.000 1.151 90 I CB 1.625 39.573 38.000 -0.086 0.000 1.293 90 I HN 0.435 nan 8.210 nan 0.000 0.458 91 I N 5.962 126.657 120.570 0.209 0.000 2.339 91 I HA 0.484 4.654 4.170 0.000 0.000 0.290 91 I C 0.499 176.780 176.117 0.273 0.000 0.994 91 I CA -0.408 61.023 61.300 0.220 0.000 1.191 91 I CB 1.661 39.759 38.000 0.162 0.000 1.343 91 I HN 0.524 nan 8.210 nan 0.000 0.458 92 A N 5.268 128.248 122.820 0.267 0.000 2.320 92 A HA 0.683 5.003 4.320 0.000 0.000 0.287 92 A C 0.252 177.877 177.584 0.068 0.000 1.181 92 A CA -0.230 51.890 52.037 0.138 0.000 0.831 92 A CB 0.397 19.510 19.000 0.188 0.000 1.102 92 A HN 0.790 nan 8.150 nan 0.000 0.513 93 S N 1.135 116.842 115.700 0.011 0.000 2.823 93 S HA 0.472 4.942 4.470 0.000 0.000 0.316 93 S C 0.225 174.876 174.600 0.086 0.000 1.116 93 S CA -0.387 57.842 58.200 0.048 0.000 0.911 93 S CB 0.846 64.079 63.200 0.055 0.000 1.276 93 S HN 0.492 nan 8.310 nan 0.000 0.565 94 D N 1.424 121.865 120.400 0.068 0.000 2.097 94 D HA -0.084 4.556 4.640 0.000 0.000 0.195 94 D C 1.277 177.655 176.300 0.131 0.000 0.989 94 D CA 1.877 55.926 54.000 0.082 0.000 0.827 94 D CB -0.305 40.520 40.800 0.041 0.000 0.966 94 D HN 0.812 nan 8.370 nan 0.000 0.456 95 D N -0.792 119.634 120.400 0.043 0.000 2.350 95 D HA 0.155 4.795 4.640 0.000 0.000 0.213 95 D C 1.019 177.123 176.300 -0.326 0.000 1.031 95 D CA 0.296 54.291 54.000 -0.010 0.000 0.861 95 D CB 0.705 41.506 40.800 0.002 0.000 0.926 95 D HN 0.228 nan 8.370 nan 0.000 0.520 96 G N -0.969 107.374 108.800 -0.761 0.000 2.335 96 G HA2 0.374 4.335 3.960 0.000 0.000 0.291 96 G HA3 0.374 4.335 3.960 0.000 0.000 0.291 96 G C -1.932 172.385 174.900 -0.973 0.000 1.261 96 G CA -1.077 43.208 45.100 -1.359 0.000 0.871 96 G HN -0.005 nan 8.290 nan 0.000 0.491 97 F N 1.349 121.050 119.950 -0.414 0.000 2.444 97 F HA 0.591 5.118 4.527 0.000 0.000 0.342 97 F C 0.608 176.322 175.800 -0.143 0.000 1.121 97 F CA -0.597 57.345 58.000 -0.095 0.000 0.997 97 F CB 2.335 41.386 39.000 0.085 0.000 1.130 97 F HN 0.074 nan 8.300 nan 0.000 0.454 98 K N 2.437 122.947 120.400 0.183 0.000 2.183 98 K HA 0.756 5.076 4.320 0.000 0.000 0.274 98 K C -0.628 176.098 176.600 0.209 0.000 1.009 98 K CA -0.713 55.689 56.287 0.191 0.000 0.888 98 K CB 1.602 34.221 32.500 0.197 0.000 1.078 98 K HN 0.658 nan 8.250 nan 0.000 0.459 99 A N 2.921 125.892 122.820 0.252 0.000 2.273 99 A HA 0.471 4.791 4.320 0.000 0.000 0.315 99 A C -0.644 177.110 177.584 0.283 0.000 1.256 99 A CA -0.690 51.502 52.037 0.257 0.000 0.851 99 A CB 0.682 19.974 19.000 0.487 0.000 1.172 99 A HN 0.441 nan 8.150 nan 0.000 0.508 100 V N 3.518 123.540 119.914 0.180 0.000 2.448 100 V HA 0.534 4.654 4.120 0.000 0.000 0.295 100 V C -0.400 175.767 176.094 0.122 0.000 1.025 100 V CA -0.470 61.930 62.300 0.167 0.000 0.859 100 V CB 1.464 33.363 31.823 0.126 0.000 0.988 100 V HN 0.640 nan 8.190 nan 0.000 0.431 101 V N 2.728 122.697 119.914 0.092 0.000 2.588 101 V HA 0.742 4.862 4.120 0.000 0.000 0.304 101 V C 0.881 176.955 176.094 -0.033 0.000 1.042 101 V CA -0.027 62.256 62.300 -0.027 0.000 0.877 101 V CB 1.386 33.038 31.823 -0.286 0.000 0.996 101 V HN 1.160 nan 8.190 nan 0.000 0.425 102 G N 3.110 111.902 108.800 -0.014 0.000 2.356 102 G HA2 -0.240 3.720 3.960 0.000 0.000 0.296 102 G HA3 -0.240 3.720 3.960 0.000 0.000 0.296 102 G C 0.258 175.170 174.900 0.021 0.000 1.022 102 G CA 0.764 45.862 45.100 -0.004 0.000 0.961 102 G HN 1.098 nan 8.290 nan 0.000 0.510 103 D N -3.053 117.372 120.400 0.041 0.000 3.076 103 D HA -0.081 4.559 4.640 0.000 0.000 0.218 103 D C 0.765 177.097 176.300 0.054 0.000 1.156 103 D CA 2.418 56.446 54.000 0.046 0.000 0.921 103 D CB -1.375 39.445 40.800 0.034 0.000 1.113 103 D HN 1.823 nan 8.370 nan 0.000 0.418 104 A N -0.103 122.759 122.820 0.069 0.000 2.435 104 A HA 0.676 4.996 4.320 0.000 0.000 0.304 104 A C -0.243 177.420 177.584 0.131 0.000 1.064 104 A CA -0.651 51.438 52.037 0.087 0.000 0.727 104 A CB 1.653 20.704 19.000 0.085 0.000 1.284 104 A HN -0.012 nan 8.150 nan 0.000 0.415 105 Q N 0.801 120.675 119.800 0.124 0.000 2.271 105 Q HA 0.217 4.557 4.340 0.000 0.000 0.273 105 Q C -0.374 175.754 176.000 0.214 0.000 1.051 105 Q CA 0.733 56.626 55.803 0.150 0.000 0.901 105 Q CB 0.223 29.019 28.738 0.096 0.000 1.174 105 Q HN 0.770 nan 8.270 nan 0.000 0.385 106 Y N 3.745 124.133 120.300 0.146 0.000 2.539 106 Y HA 0.268 4.818 4.550 0.000 0.000 0.284 106 Y C -0.318 175.751 175.900 0.282 0.000 1.134 106 Y CA 0.712 58.933 58.100 0.202 0.000 1.251 106 Y CB 0.455 39.061 38.460 0.244 0.000 1.260 106 Y HN 0.848 nan 8.280 nan 0.000 0.528 107 H N -0.556 118.549 119.070 0.059 0.000 3.094 107 H HA 0.274 4.830 4.556 0.000 0.000 0.346 107 H C -1.910 173.419 175.328 0.002 0.000 1.238 107 H CA -0.987 54.981 56.048 -0.134 0.000 1.209 107 H CB 0.830 30.372 29.762 -0.365 0.000 1.911 107 H HN 0.167 nan 8.280 nan 0.000 0.540 108 H N 4.998 123.661 119.070 -0.678 0.000 2.539 108 H HA 0.245 4.801 4.556 0.000 0.000 0.332 108 H C -1.503 173.579 175.328 -0.409 0.000 1.031 108 H CA -0.608 55.229 56.048 -0.352 0.000 1.206 108 H CB 0.701 30.307 29.762 -0.260 0.000 1.446 108 H HN 0.469 nan 8.280 nan 0.000 0.496 109 F N 6.451 126.024 119.950 -0.628 0.000 2.308 109 F HA 0.266 4.794 4.527 0.000 0.000 0.370 109 F C 0.324 175.916 175.800 -0.347 0.000 1.100 109 F CA -0.905 56.919 58.000 -0.292 0.000 1.108 109 F CB 0.273 39.310 39.000 0.061 0.000 1.293 109 F HN 0.554 nan 8.300 nan 0.000 0.478 110 R N 4.580 124.800 120.500 -0.467 0.000 2.585 110 R HA 0.017 4.357 4.340 0.000 0.000 0.275 110 R C -0.334 175.751 176.300 -0.357 0.000 1.018 110 R CA 0.063 55.947 56.100 -0.361 0.000 1.072 110 R CB 0.049 30.225 30.300 -0.207 0.000 0.953 110 R HN 0.523 nan 8.270 nan 0.000 0.419 111 H N 4.114 123.114 119.070 -0.118 0.000 3.001 111 H HA 0.009 4.565 4.556 0.000 0.000 0.334 111 H C 0.589 175.902 175.328 -0.025 0.000 1.034 111 H CA 0.684 56.719 56.048 -0.022 0.000 1.420 111 H CB 0.798 30.526 29.762 -0.057 0.000 1.405 111 H HN 0.601 nan 8.280 nan 0.000 0.593 112 R N 1.575 122.202 120.500 0.211 0.000 2.257 112 R HA 0.299 4.639 4.340 0.000 0.000 0.195 112 R C 0.107 176.486 176.300 0.132 0.000 0.921 112 R CA 0.194 56.369 56.100 0.126 0.000 1.069 112 R CB 0.803 31.191 30.300 0.146 0.000 1.115 112 R HN 0.315 nan 8.270 nan 0.000 0.571 113 L N 1.561 122.887 121.223 0.171 0.000 2.323 113 L HA 0.547 4.887 4.340 0.000 0.000 0.265 113 L C -2.445 174.454 176.870 0.048 0.000 1.012 113 L CA -2.559 52.342 54.840 0.101 0.000 0.820 113 L CB 1.307 43.431 42.059 0.107 0.000 1.334 113 L HN -0.228 nan 8.230 nan 0.000 0.427 114 P HA 0.134 nan 4.420 nan 0.000 0.271 114 P C 0.938 178.193 177.300 -0.074 0.000 1.226 114 P CA -0.203 62.861 63.100 -0.060 0.000 0.765 114 P CB 0.808 32.489 31.700 -0.032 0.000 0.835 115 L N 2.527 123.631 121.223 -0.198 0.000 2.137 115 L HA -0.288 4.052 4.340 0.000 0.000 0.213 115 L C 2.040 178.894 176.870 -0.026 0.000 1.085 115 L CA 1.902 56.659 54.840 -0.139 0.000 0.760 115 L CB -0.539 41.366 42.059 -0.257 0.000 0.893 115 L HN 0.442 nan 8.230 nan 0.000 0.434 116 A N -0.796 122.002 122.820 -0.036 0.000 2.216 116 A HA -0.131 4.189 4.320 0.000 0.000 0.214 116 A C 2.158 179.747 177.584 0.007 0.000 1.160 116 A CA 0.826 52.858 52.037 -0.008 0.000 0.725 116 A CB -0.356 18.636 19.000 -0.014 0.000 0.784 116 A HN 0.366 nan 8.150 nan 0.000 0.472 117 R N -0.649 119.859 120.500 0.013 0.000 2.246 117 R HA 0.107 4.447 4.340 0.000 0.000 0.199 117 R C -0.027 176.292 176.300 0.032 0.000 0.984 117 R CA 0.056 56.168 56.100 0.019 0.000 1.015 117 R CB -0.131 30.180 30.300 0.019 0.000 0.930 117 R HN 0.340 nan 8.270 nan 0.000 0.475 118 V N 2.253 122.198 119.914 0.051 0.000 2.673 118 V HA -0.029 4.091 4.120 0.000 0.000 0.303 118 V C 1.305 177.425 176.094 0.043 0.000 1.046 118 V CA 0.750 63.087 62.300 0.062 0.000 1.126 118 V CB 1.042 32.927 31.823 0.102 0.000 0.934 118 V HN 0.252 nan 8.190 nan 0.000 0.487 119 R N 2.589 123.109 120.500 0.034 0.000 2.555 119 R HA 0.425 4.765 4.340 0.000 0.000 0.312 119 R C -0.757 175.555 176.300 0.020 0.000 0.938 119 R CA -0.128 55.986 56.100 0.023 0.000 1.112 119 R CB 0.852 31.160 30.300 0.014 0.000 1.535 119 R HN 0.581 nan 8.270 nan 0.000 0.525 120 L N -0.238 121.000 121.223 0.025 0.000 2.556 120 L HA 0.503 4.843 4.340 0.000 0.000 0.257 120 L C -1.746 175.144 176.870 0.034 0.000 0.955 120 L CA -0.760 54.092 54.840 0.021 0.000 0.850 120 L CB 2.437 44.503 42.059 0.012 0.000 1.398 120 L HN -0.251 nan 8.230 nan 0.000 0.412 121 V N 3.042 122.981 119.914 0.041 0.000 2.495 121 V HA 0.647 4.767 4.120 0.000 0.000 0.298 121 V C -0.655 175.496 176.094 0.095 0.000 1.031 121 V CA -0.492 61.849 62.300 0.068 0.000 0.871 121 V CB 1.652 33.523 31.823 0.081 0.000 0.988 121 V HN 0.812 nan 8.190 nan 0.000 0.432 122 E N 3.699 123.973 120.200 0.123 0.000 2.248 122 E HA 0.724 5.074 4.350 0.000 0.000 0.267 122 E C -2.105 174.609 176.600 0.189 0.000 0.877 122 E CA -0.522 55.969 56.400 0.151 0.000 0.759 122 E CB 2.519 32.303 29.700 0.140 0.000 1.182 122 E HN 0.426 nan 8.360 nan 0.000 0.418 123 V N 3.159 123.180 119.914 0.179 0.000 2.531 123 V HA 0.799 4.919 4.120 0.000 0.000 0.301 123 V C 0.240 176.317 176.094 -0.030 0.000 1.034 123 V CA -0.084 62.266 62.300 0.083 0.000 0.865 123 V CB 1.467 33.339 31.823 0.082 0.000 0.995 123 V HN 0.828 nan 8.190 nan 0.000 0.424 124 G N 1.832 110.426 108.800 -0.344 0.000 2.721 124 G HA2 0.856 4.816 3.960 0.000 0.000 0.296 124 G HA3 0.856 4.816 3.960 0.000 0.000 0.296 124 G C -0.171 174.468 174.900 -0.435 0.000 1.383 124 G CA 0.290 45.192 45.100 -0.329 0.000 0.788 124 G HN 1.588 nan 8.290 nan 0.000 0.500 125 G N -0.591 108.127 108.800 -0.137 0.000 2.512 125 G HA2 -0.026 3.934 3.960 0.000 0.000 0.210 125 G HA3 -0.026 3.934 3.960 0.000 0.000 0.210 125 G C -0.898 173.998 174.900 -0.007 0.000 1.295 125 G CA 0.086 45.176 45.100 -0.016 0.000 0.934 125 G HN 0.820 nan 8.290 nan 0.000 0.554 126 D N 1.061 121.479 120.400 0.031 0.000 2.619 126 D HA 0.454 5.094 4.640 0.000 0.000 0.224 126 D C 0.008 176.256 176.300 -0.088 0.000 1.133 126 D CA 0.638 54.635 54.000 -0.005 0.000 1.017 126 D CB 0.919 41.731 40.800 0.021 0.000 1.077 126 D HN 0.711 nan 8.370 nan 0.000 0.503 127 V N 0.795 120.605 119.914 -0.172 0.000 3.087 127 V HA 0.278 4.398 4.120 0.000 0.000 0.306 127 V C -1.650 174.335 176.094 -0.181 0.000 1.187 127 V CA -0.678 61.437 62.300 -0.309 0.000 0.999 127 V CB 2.745 34.156 31.823 -0.687 0.000 1.049 127 V HN 0.120 nan 8.190 nan 0.000 0.431 128 Q N 4.340 124.044 119.800 -0.160 0.000 2.381 128 Q HA 0.450 4.790 4.340 0.000 0.000 0.263 128 Q C -1.309 174.595 176.000 -0.161 0.000 1.030 128 Q CA -0.798 54.930 55.803 -0.125 0.000 0.772 128 Q CB 1.911 30.591 28.738 -0.096 0.000 1.232 128 Q HN 0.563 nan 8.270 nan 0.000 0.476 129 L N 2.586 123.720 121.223 -0.148 0.000 2.416 129 L HA -0.010 4.330 4.340 0.000 0.000 0.272 129 L C 1.008 177.778 176.870 -0.167 0.000 1.161 129 L CA 0.947 55.682 54.840 -0.176 0.000 0.845 129 L CB 0.616 42.580 42.059 -0.157 0.000 1.119 129 L HN 0.652 nan 8.230 nan 0.000 0.464 130 D N 0.562 120.839 120.400 -0.206 0.000 2.527 130 D HA 0.072 4.712 4.640 0.000 0.000 0.249 130 D C -0.022 176.193 176.300 -0.142 0.000 1.029 130 D CA 1.098 54.999 54.000 -0.165 0.000 0.951 130 D CB 0.725 41.407 40.800 -0.196 0.000 1.093 130 D HN 0.520 nan 8.370 nan 0.000 0.464 131 S N -0.949 114.653 115.700 -0.163 0.000 2.565 131 S HA 0.603 5.074 4.470 0.000 0.000 0.269 131 S C -1.358 173.130 174.600 -0.187 0.000 1.153 131 S CA -0.875 57.235 58.200 -0.150 0.000 0.835 131 S CB 2.007 65.154 63.200 -0.089 0.000 1.122 131 S HN -0.070 nan 8.310 nan 0.000 0.462 132 V N 2.516 122.293 119.914 -0.229 0.000 2.447 132 V HA 0.640 4.761 4.120 0.000 0.000 0.292 132 V C -0.661 175.328 176.094 -0.174 0.000 1.021 132 V CA -0.559 61.600 62.300 -0.235 0.000 0.850 132 V CB 1.451 33.008 31.823 -0.444 0.000 1.005 132 V HN 0.858 nan 8.190 nan 0.000 0.426 133 R N 4.699 125.072 120.500 -0.211 0.000 2.670 133 R HA 0.691 5.031 4.340 0.000 0.000 0.289 133 R C -1.216 174.737 176.300 -0.579 0.000 0.965 133 R CA -0.668 55.194 56.100 -0.396 0.000 0.899 133 R CB 2.869 32.888 30.300 -0.468 0.000 1.173 133 R HN 0.581 nan 8.270 nan 0.000 0.456 134 I N 3.540 123.746 120.570 -0.608 0.000 2.389 134 I HA 0.360 4.530 4.170 0.000 0.000 0.288 134 I C -0.640 175.167 176.117 -0.517 0.000 0.999 134 I CA -0.469 60.564 61.300 -0.445 0.000 1.129 134 I CB 0.915 38.818 38.000 -0.161 0.000 1.288 134 I HN 0.308 nan 8.210 nan 0.000 0.444 135 F N 0.000 119.979 119.950 0.048 0.000 2.286 135 F HA 0.000 4.527 4.527 0.000 0.000 0.279 135 F CA 0.000 58.026 58.000 0.043 0.000 1.383 135 F CB 0.000 39.023 39.000 0.038 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574