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 1gtz_1_E DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QAQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.015 0.000 0.893 2 R CA 0.000 56.109 56.100 0.016 0.000 0.921 2 R CB 0.000 30.308 30.300 0.013 0.000 0.687 3 S N 1.046 116.753 115.700 0.011 0.000 2.584 3 S HA 0.232 4.700 4.470 -0.003 0.000 0.273 3 S C 1.120 175.729 174.600 0.015 0.000 1.311 3 S CA -0.478 57.730 58.200 0.014 0.000 1.034 3 S CB 1.237 64.445 63.200 0.012 0.000 0.939 3 S HN 0.244 nan 8.310 nan 0.000 0.513 4 L N 3.028 124.264 121.223 0.022 0.000 2.131 4 L HA 0.049 4.388 4.340 -0.003 0.000 0.210 4 L C 2.817 179.700 176.870 0.022 0.000 1.092 4 L CA 2.119 56.977 54.840 0.029 0.000 0.759 4 L CB -1.309 40.778 42.059 0.047 0.000 0.903 4 L HN 0.983 nan 8.230 nan 0.000 0.435 5 A N -0.775 122.057 122.820 0.020 0.000 2.015 5 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 5 A C 2.059 179.643 177.584 0.000 0.000 1.163 5 A CA 1.931 53.976 52.037 0.013 0.000 0.646 5 A CB -0.672 18.336 19.000 0.013 0.000 0.806 5 A HN 0.599 nan 8.150 nan 0.000 0.448 6 N N -1.179 117.519 118.700 -0.003 0.000 2.392 6 N HA 0.387 5.126 4.740 -0.003 0.000 0.177 6 N C 0.051 175.541 175.510 -0.033 0.000 1.066 6 N CA 0.422 53.463 53.050 -0.014 0.000 0.895 6 N CB 0.288 38.768 38.487 -0.010 0.000 0.988 6 N HN 0.481 nan 8.380 nan 0.000 0.457 7 A N 0.648 123.446 122.820 -0.036 0.000 2.594 7 A HA 0.432 4.750 4.320 -0.003 0.000 0.296 7 A C -2.833 174.715 177.584 -0.060 0.000 1.061 7 A CA -1.142 50.846 52.037 -0.082 0.000 0.689 7 A CB 1.115 20.060 19.000 -0.092 0.000 1.280 7 A HN -0.184 nan 8.150 nan 0.000 0.406 8 P HA 0.431 nan 4.420 nan 0.000 0.274 8 P C -0.552 176.811 177.300 0.104 0.000 1.237 8 P CA -0.097 63.000 63.100 -0.005 0.000 0.793 8 P CB 0.514 32.205 31.700 -0.016 0.000 0.977 9 I N 2.183 122.827 120.570 0.123 0.000 2.452 9 I HA 0.166 4.335 4.170 -0.003 0.000 0.287 9 I C 1.272 177.487 176.117 0.164 0.000 1.079 9 I CA -0.227 61.155 61.300 0.137 0.000 1.387 9 I CB 0.113 38.169 38.000 0.092 0.000 1.404 9 I HN 0.247 nan 8.210 nan 0.000 0.522 10 M N 7.695 127.365 119.600 0.117 0.000 2.188 10 M HA 0.366 4.844 4.480 -0.003 0.000 0.354 10 M C -0.818 175.452 176.300 -0.051 0.000 1.342 10 M CA 0.048 55.310 55.300 -0.062 0.000 1.117 10 M CB 0.406 32.797 32.600 -0.349 0.000 1.670 10 M HN 0.474 nan 8.290 nan 0.000 0.466 11 I N 6.853 127.378 120.570 -0.076 0.000 2.354 11 I HA 0.318 4.486 4.170 -0.003 0.000 0.286 11 I C -0.918 175.021 176.117 -0.298 0.000 1.007 11 I CA -0.379 60.839 61.300 -0.136 0.000 1.167 11 I CB 1.015 38.965 38.000 -0.084 0.000 1.320 11 I HN 0.614 nan 8.210 nan 0.000 0.458 12 L N 6.774 127.890 121.223 -0.179 0.000 2.329 12 L HA 0.535 4.873 4.340 -0.003 0.000 0.279 12 L C -0.400 176.413 176.870 -0.094 0.000 1.014 12 L CA -0.626 54.146 54.840 -0.113 0.000 0.814 12 L CB 1.564 43.629 42.059 0.011 0.000 1.257 12 L HN 0.567 nan 8.230 nan 0.000 0.424 13 N N 1.706 120.362 118.700 -0.074 0.000 2.314 13 N HA 0.358 5.096 4.740 -0.003 0.000 0.294 13 N C -0.041 175.489 175.510 0.033 0.000 1.029 13 N CA -0.270 52.765 53.050 -0.025 0.000 0.845 13 N CB 2.697 41.142 38.487 -0.071 0.000 1.321 13 N HN 0.756 nan 8.380 nan 0.000 0.481 14 G N 1.717 110.526 108.800 0.015 0.000 2.489 14 G HA2 0.237 4.195 3.960 -0.003 0.000 0.271 14 G HA3 0.237 4.195 3.960 -0.003 0.000 0.271 14 G C -2.420 172.429 174.900 -0.085 0.000 1.427 14 G CA -0.636 44.461 45.100 -0.005 0.000 1.057 14 G HN 0.290 nan 8.290 nan 0.000 0.532 15 P HA 0.058 nan 4.420 nan 0.000 0.269 15 P C -0.128 177.057 177.300 -0.192 0.000 1.209 15 P CA 0.098 63.043 63.100 -0.259 0.000 0.776 15 P CB 0.760 32.161 31.700 -0.499 0.000 0.876 16 N N -0.080 118.535 118.700 -0.141 0.000 2.961 16 N HA -0.179 4.559 4.740 -0.003 0.000 0.223 16 N C 1.121 176.564 175.510 -0.111 0.000 0.866 16 N CA 1.068 54.047 53.050 -0.117 0.000 1.030 16 N CB -1.770 36.644 38.487 -0.121 0.000 1.037 16 N HN 0.388 nan 8.380 nan 0.000 0.608 17 L N 2.158 123.321 121.223 -0.100 0.000 2.353 17 L HA -0.108 4.230 4.340 -0.003 0.000 0.220 17 L C 2.304 179.161 176.870 -0.022 0.000 1.133 17 L CA 1.448 56.247 54.840 -0.070 0.000 0.798 17 L CB -0.545 41.495 42.059 -0.031 0.000 0.922 17 L HN 0.384 nan 8.230 nan 0.000 0.445 18 N N 1.294 119.987 118.700 -0.012 0.000 2.205 18 N HA -0.226 4.512 4.740 -0.003 0.000 0.186 18 N C 1.524 177.032 175.510 -0.003 0.000 1.015 18 N CA 1.482 54.538 53.050 0.009 0.000 0.862 18 N CB -0.485 38.009 38.487 0.012 0.000 0.986 18 N HN 0.426 nan 8.380 nan 0.000 0.429 19 L N 0.447 121.657 121.223 -0.021 0.000 2.612 19 L HA 0.208 4.546 4.340 -0.003 0.000 0.230 19 L C 0.574 177.436 176.870 -0.014 0.000 1.140 19 L CA -0.563 54.267 54.840 -0.016 0.000 0.896 19 L CB -0.334 41.715 42.059 -0.017 0.000 1.065 19 L HN 0.098 nan 8.230 nan 0.000 0.447 20 L N 0.952 122.161 121.223 -0.023 0.000 2.525 20 L HA 0.236 4.574 4.340 -0.003 0.000 0.278 20 L C 1.253 178.132 176.870 0.015 0.000 1.218 20 L CA 1.413 56.246 54.840 -0.011 0.000 0.878 20 L CB 0.535 42.588 42.059 -0.010 0.000 1.127 20 L HN 0.320 nan 8.230 nan 0.000 0.492 21 G N 2.757 111.582 108.800 0.042 0.000 2.253 21 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.251 21 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.251 21 G C 0.821 175.740 174.900 0.033 0.000 0.998 21 G CA 0.662 45.784 45.100 0.037 0.000 0.621 21 G HN 0.655 nan 8.290 nan 0.000 0.524 22 Q N -0.345 119.473 119.800 0.030 0.000 2.378 22 Q HA 0.631 4.969 4.340 -0.003 0.000 0.229 22 Q C 0.994 177.017 176.000 0.037 0.000 0.882 22 Q CA 0.764 56.583 55.803 0.026 0.000 0.936 22 Q CB 1.093 29.841 28.738 0.016 0.000 1.092 22 Q HN 0.914 nan 8.270 nan 0.000 0.535 23 A N 0.906 123.757 122.820 0.051 0.000 2.386 23 A HA 0.387 4.705 4.320 -0.003 0.000 0.311 23 A C -0.765 176.895 177.584 0.127 0.000 1.068 23 A CA -0.503 51.575 52.037 0.068 0.000 0.743 23 A CB 0.919 19.951 19.000 0.053 0.000 1.258 23 A HN 0.246 nan 8.150 nan 0.000 0.429 24 Q N 0.496 120.366 119.800 0.117 0.000 2.443 24 Q HA -0.161 4.177 4.340 -0.003 0.000 0.337 24 Q C -1.632 174.447 176.000 0.132 0.000 1.401 24 Q CA 0.634 56.516 55.803 0.131 0.000 0.943 24 Q CB -1.137 27.721 28.738 0.201 0.000 1.177 24 Q HN 0.709 nan 8.270 nan 0.000 0.394 25 P HA -0.207 nan 4.420 nan 0.000 0.221 25 P C 1.165 178.486 177.300 0.035 0.000 1.150 25 P CA 1.443 64.587 63.100 0.073 0.000 0.800 25 P CB 0.070 31.799 31.700 0.049 0.000 0.787 26 E N 0.306 120.510 120.200 0.006 0.000 2.347 26 E HA -0.068 4.280 4.350 -0.003 0.000 0.196 26 E C 1.826 178.381 176.600 -0.076 0.000 1.008 26 E CA 0.731 57.116 56.400 -0.024 0.000 0.852 26 E CB -0.802 28.885 29.700 -0.022 0.000 0.783 26 E HN 0.335 nan 8.360 nan 0.000 0.505 27 I N -1.085 119.400 120.570 -0.142 0.000 3.039 27 I HA -0.033 4.136 4.170 -0.003 0.000 0.270 27 I C 1.298 177.189 176.117 -0.378 0.000 1.150 27 I CA 0.438 61.529 61.300 -0.347 0.000 1.448 27 I CB 0.088 37.722 38.000 -0.609 0.000 1.197 27 I HN -0.070 nan 8.210 nan 0.000 0.450 28 Y N 1.043 121.360 120.300 0.029 0.000 2.467 28 Y HA 0.472 5.019 4.550 -0.005 0.000 0.250 28 Y C 1.234 177.156 175.900 0.038 0.000 1.155 28 Y CA 0.184 58.308 58.100 0.041 0.000 1.249 28 Y CB 0.472 38.961 38.460 0.049 0.000 1.146 28 Y HN 0.197 nan 8.280 nan 0.000 0.524 29 G N 0.182 109.061 108.800 0.132 0.000 2.698 29 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.225 29 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.225 29 G C 0.340 175.286 174.900 0.076 0.000 1.345 29 G CA -0.127 45.024 45.100 0.085 0.000 0.871 29 G HN 0.072 nan 8.290 nan 0.000 0.540 30 S N 0.396 116.125 115.700 0.048 0.000 2.559 30 S HA 0.257 4.725 4.470 -0.003 0.000 0.226 30 S C 0.140 174.753 174.600 0.022 0.000 1.000 30 S CA 0.052 58.273 58.200 0.035 0.000 0.948 30 S CB 0.273 63.487 63.200 0.023 0.000 0.870 30 S HN 0.592 nan 8.310 nan 0.000 0.497 31 D N 3.651 124.063 120.400 0.021 0.000 2.350 31 D HA 0.188 4.827 4.640 -0.003 0.000 0.249 31 D C 0.755 177.052 176.300 -0.005 0.000 1.119 31 D CA 0.383 54.382 54.000 -0.001 0.000 0.886 31 D CB 1.246 42.040 40.800 -0.009 0.000 1.195 31 D HN 0.298 nan 8.370 nan 0.000 0.437 32 T N -0.866 113.673 114.554 -0.025 0.000 2.788 32 T HA 0.123 4.471 4.350 -0.003 0.000 0.280 32 T C 1.301 175.968 174.700 -0.055 0.000 0.984 32 T CA -0.772 61.311 62.100 -0.029 0.000 0.972 32 T CB 0.835 69.683 68.868 -0.033 0.000 1.039 32 T HN 0.132 nan 8.240 nan 0.000 0.530 33 L N 1.083 122.284 121.223 -0.036 0.000 2.131 33 L HA 0.149 4.487 4.340 -0.003 0.000 0.210 33 L C 2.768 179.549 176.870 -0.148 0.000 1.092 33 L CA 2.126 56.949 54.840 -0.029 0.000 0.759 33 L CB -1.374 40.721 42.059 0.061 0.000 0.903 33 L HN 0.939 nan 8.230 nan 0.000 0.435 34 A N -0.978 121.761 122.820 -0.136 0.000 1.930 34 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 34 A C 1.955 179.400 177.584 -0.232 0.000 1.175 34 A CA 1.749 53.665 52.037 -0.202 0.000 0.627 34 A CB -0.640 18.288 19.000 -0.120 0.000 0.815 34 A HN 0.488 nan 8.150 nan 0.000 0.443 35 D N -0.133 120.169 120.400 -0.163 0.000 2.144 35 D HA -0.099 4.539 4.640 -0.003 0.000 0.199 35 D C 2.072 178.253 176.300 -0.198 0.000 0.984 35 D CA 1.416 55.328 54.000 -0.147 0.000 0.834 35 D CB -0.418 40.326 40.800 -0.093 0.000 0.955 35 D HN 0.245 nan 8.370 nan 0.000 0.465 36 V N 1.159 120.930 119.914 -0.239 0.000 2.307 36 V HA -0.220 3.898 4.120 -0.003 0.000 0.245 36 V C 2.504 178.331 176.094 -0.444 0.000 1.045 36 V CA 1.717 63.831 62.300 -0.309 0.000 1.024 36 V CB -0.498 31.101 31.823 -0.375 0.000 0.651 36 V HN 0.207 nan 8.190 nan 0.000 0.449 37 E N 0.429 120.132 120.200 -0.829 0.000 2.070 37 E HA -0.295 4.053 4.350 -0.003 0.000 0.197 37 E C 2.203 178.514 176.600 -0.480 0.000 1.004 37 E CA 1.710 57.410 56.400 -1.167 0.000 0.805 37 E CB -0.258 28.582 29.700 -1.433 0.000 0.744 37 E HN 0.569 nan 8.360 nan 0.000 0.451 38 A N 0.903 123.525 122.820 -0.330 0.000 1.902 38 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 38 A C 2.229 179.736 177.584 -0.128 0.000 1.181 38 A CA 1.179 53.106 52.037 -0.183 0.000 0.623 38 A CB -0.673 18.239 19.000 -0.147 0.000 0.818 38 A HN 0.333 nan 8.150 nan 0.000 0.443 39 L N -0.755 120.390 121.223 -0.130 0.000 2.012 39 L HA -0.295 4.044 4.340 -0.003 0.000 0.210 39 L C 2.728 179.579 176.870 -0.033 0.000 1.073 39 L CA 1.614 56.411 54.840 -0.071 0.000 0.748 39 L CB -0.631 41.388 42.059 -0.066 0.000 0.891 39 L HN 0.507 nan 8.230 nan 0.000 0.431 40 C N -1.421 117.857 119.300 -0.037 0.000 2.435 40 C HA -0.100 4.359 4.460 -0.003 0.000 0.279 40 C C 2.796 177.811 174.990 0.042 0.000 1.321 40 C CA 0.214 59.263 59.018 0.050 0.000 1.752 40 C CB -0.490 27.333 27.740 0.139 0.000 1.959 40 C HN 0.349 nan 8.230 nan 0.000 0.500 41 V N 1.596 121.501 119.914 -0.014 0.000 2.295 41 V HA -0.258 3.861 4.120 -0.003 0.000 0.246 41 V C 2.563 178.664 176.094 0.011 0.000 1.049 41 V CA 2.362 64.659 62.300 -0.005 0.000 1.024 41 V CB -0.644 31.152 31.823 -0.044 0.000 0.648 41 V HN 0.644 nan 8.190 nan 0.000 0.447 42 K N 0.442 120.842 120.400 -0.001 0.000 2.155 42 K HA -0.079 4.240 4.320 -0.003 0.000 0.203 42 K C 2.081 178.705 176.600 0.039 0.000 1.052 42 K CA 1.393 57.686 56.287 0.009 0.000 0.948 42 K CB -0.272 32.224 32.500 -0.007 0.000 0.728 42 K HN 0.386 nan 8.250 nan 0.000 0.448 43 A N 1.067 123.925 122.820 0.062 0.000 1.930 43 A HA 0.006 4.324 4.320 -0.003 0.000 0.217 43 A C 2.311 180.006 177.584 0.185 0.000 1.175 43 A CA 1.533 53.641 52.037 0.118 0.000 0.627 43 A CB -0.628 18.444 19.000 0.121 0.000 0.815 43 A HN 0.485 nan 8.150 nan 0.000 0.443 44 A N -0.186 122.717 122.820 0.138 0.000 1.929 44 A HA 0.283 4.602 4.320 -0.003 0.000 0.216 44 A C 2.460 180.123 177.584 0.132 0.000 1.176 44 A CA 1.633 53.760 52.037 0.150 0.000 0.628 44 A CB -0.918 18.143 19.000 0.101 0.000 0.816 44 A HN 0.986 nan 8.150 nan 0.000 0.444 45 A N 0.150 123.016 122.820 0.076 0.000 1.940 45 A HA 0.103 4.421 4.320 -0.003 0.000 0.219 45 A C 2.398 179.989 177.584 0.011 0.000 1.176 45 A CA 2.001 54.061 52.037 0.039 0.000 0.631 45 A CB -0.946 18.063 19.000 0.015 0.000 0.814 45 A HN 1.119 nan 8.150 nan 0.000 0.446 46 A N -1.585 121.229 122.820 -0.010 0.000 2.125 46 A HA -0.151 4.168 4.320 -0.003 0.000 0.219 46 A C 1.696 179.056 177.584 -0.373 0.000 1.156 46 A CA 1.359 53.304 52.037 -0.154 0.000 0.671 46 A CB -0.715 18.182 19.000 -0.172 0.000 0.794 46 A HN 0.717 nan 8.150 nan 0.000 0.459 47 H N -1.925 117.160 119.070 0.024 0.000 2.652 47 H HA 0.273 4.828 4.556 -0.003 0.000 0.274 47 H C 1.556 176.895 175.328 0.018 0.000 1.021 47 H CA 0.574 56.636 56.048 0.023 0.000 1.187 47 H CB 0.419 30.198 29.762 0.029 0.000 1.505 47 H HN 0.613 nan 8.280 nan 0.000 0.530 48 G N 0.851 109.694 108.800 0.071 0.000 2.157 48 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.248 48 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.248 48 G C 0.683 175.617 174.900 0.057 0.000 0.979 48 G CA 0.156 45.285 45.100 0.049 0.000 0.650 48 G HN 0.702 nan 8.290 nan 0.000 0.529 49 G N -1.103 107.747 108.800 0.082 0.000 2.613 49 G HA2 0.930 4.888 3.960 -0.003 0.000 0.303 49 G HA3 0.930 4.888 3.960 -0.003 0.000 0.303 49 G C 0.079 175.012 174.900 0.054 0.000 1.312 49 G CA 0.698 45.837 45.100 0.066 0.000 1.036 49 G HN 1.366 nan 8.290 nan 0.000 0.513 50 T N -3.430 111.152 114.554 0.046 0.000 2.838 50 T HA 0.727 5.075 4.350 -0.003 0.000 0.292 50 T C -0.536 174.201 174.700 0.061 0.000 1.113 50 T CA -0.272 61.853 62.100 0.042 0.000 1.008 50 T CB 1.339 70.220 68.868 0.021 0.000 1.259 50 T HN 1.582 nan 8.240 nan 0.000 0.520 51 V N -1.696 118.259 119.914 0.068 0.000 2.962 51 V HA 0.849 4.968 4.120 -0.003 0.000 0.313 51 V C -1.813 174.346 176.094 0.108 0.000 1.099 51 V CA -0.871 61.492 62.300 0.105 0.000 0.971 51 V CB 2.032 33.939 31.823 0.139 0.000 1.028 51 V HN 1.057 nan 8.190 nan 0.000 0.430 52 D N 2.360 122.841 120.400 0.135 0.000 2.440 52 D HA 0.379 5.017 4.640 -0.003 0.000 0.252 52 D C -1.475 174.865 176.300 0.067 0.000 1.180 52 D CA -0.235 53.827 54.000 0.104 0.000 0.894 52 D CB 1.163 42.066 40.800 0.172 0.000 1.111 52 D HN 0.607 nan 8.370 nan 0.000 0.544 53 F N 3.992 123.896 119.950 -0.077 0.000 2.415 53 F HA 0.543 5.069 4.527 -0.003 0.000 0.348 53 F C -0.125 175.596 175.800 -0.131 0.000 1.119 53 F CA -0.467 57.483 58.000 -0.083 0.000 1.069 53 F CB 0.669 39.631 39.000 -0.063 0.000 1.124 53 F HN 0.155 nan 8.300 nan 0.000 0.472 54 R N 4.244 124.558 120.500 -0.309 0.000 2.774 54 R HA 0.409 4.748 4.340 -0.003 0.000 0.272 54 R C -1.620 174.620 176.300 -0.100 0.000 1.000 54 R CA -1.183 54.765 56.100 -0.253 0.000 0.906 54 R CB 2.381 32.262 30.300 -0.697 0.000 1.227 54 R HN 0.520 nan 8.270 nan 0.000 0.468 55 Q N 1.394 121.278 119.800 0.141 0.000 2.345 55 Q HA 0.480 4.818 4.340 -0.003 0.000 0.275 55 Q C -1.811 174.398 176.000 0.349 0.000 1.063 55 Q CA -0.287 55.637 55.803 0.201 0.000 0.819 55 Q CB 2.760 31.567 28.738 0.115 0.000 1.356 55 Q HN 0.615 nan 8.270 nan 0.000 0.418 56 S N 2.538 118.375 115.700 0.228 0.000 2.533 56 S HA 0.448 4.916 4.470 -0.003 0.000 0.271 56 S C -0.400 174.186 174.600 -0.023 0.000 1.143 56 S CA -0.479 57.773 58.200 0.087 0.000 0.891 56 S CB 0.935 64.066 63.200 -0.116 0.000 1.105 56 S HN 0.672 nan 8.310 nan 0.000 0.468 57 N N 1.968 120.568 118.700 -0.167 0.000 2.398 57 N HA 0.075 4.813 4.740 -0.003 0.000 0.188 57 N C -0.502 174.867 175.510 -0.235 0.000 1.122 57 N CA 0.471 53.366 53.050 -0.258 0.000 0.866 57 N CB -0.056 38.201 38.487 -0.383 0.000 0.970 57 N HN 0.594 nan 8.380 nan 0.000 0.462 58 H N 0.435 119.540 119.070 0.058 0.000 2.519 58 H HA 0.106 4.660 4.556 -0.003 0.000 0.316 58 H C 0.970 176.236 175.328 -0.104 0.000 1.065 58 H CA -0.231 55.808 56.048 -0.014 0.000 1.264 58 H CB 1.982 31.667 29.762 -0.128 0.000 1.413 58 H HN 0.210 nan 8.280 nan 0.000 0.465 59 E N 3.306 123.413 120.200 -0.156 0.000 2.038 59 E HA -0.145 4.203 4.350 -0.003 0.000 0.195 59 E C 2.006 178.423 176.600 -0.306 0.000 1.000 59 E CA 1.323 57.427 56.400 -0.493 0.000 0.803 59 E CB -0.156 29.057 29.700 -0.813 0.000 0.750 59 E HN 0.887 nan 8.360 nan 0.000 0.448 60 G N 0.655 109.313 108.800 -0.236 0.000 2.432 60 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.219 60 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.219 60 G C 1.417 176.129 174.900 -0.313 0.000 1.135 60 G CA 0.907 45.862 45.100 -0.241 0.000 0.767 60 G HN 0.428 nan 8.290 nan 0.000 0.550 61 E N -0.032 119.947 120.200 -0.369 0.000 2.072 61 E HA -0.057 4.292 4.350 -0.003 0.000 0.191 61 E C 2.476 178.551 176.600 -0.874 0.000 0.985 61 E CA 0.502 56.510 56.400 -0.654 0.000 0.801 61 E CB -0.191 29.102 29.700 -0.679 0.000 0.750 61 E HN 0.461 nan 8.360 nan 0.000 0.452 62 L N 0.236 121.129 121.223 -0.550 0.000 2.083 62 L HA -0.185 4.153 4.340 -0.003 0.000 0.209 62 L C 2.498 179.234 176.870 -0.224 0.000 1.083 62 L CA 0.679 55.342 54.840 -0.295 0.000 0.752 62 L CB -0.354 41.641 42.059 -0.108 0.000 0.899 62 L HN 0.103 nan 8.230 nan 0.000 0.433 63 V N -0.268 119.469 119.914 -0.295 0.000 2.287 63 V HA -0.309 3.809 4.120 -0.003 0.000 0.248 63 V C 2.116 177.879 176.094 -0.553 0.000 1.053 63 V CA 1.997 64.071 62.300 -0.376 0.000 1.027 63 V CB -0.535 31.074 31.823 -0.356 0.000 0.646 63 V HN 0.440 nan 8.190 nan 0.000 0.447 64 D N -1.113 119.031 120.400 -0.425 0.000 2.144 64 D HA -0.160 4.478 4.640 -0.003 0.000 0.200 64 D C 1.970 178.275 176.300 0.009 0.000 0.978 64 D CA 1.063 54.906 54.000 -0.262 0.000 0.833 64 D CB -0.225 40.461 40.800 -0.189 0.000 0.961 64 D HN 0.530 nan 8.370 nan 0.000 0.470 65 W N 0.970 122.195 121.300 -0.125 0.000 2.402 65 W HA 0.091 4.750 4.660 -0.002 0.000 0.286 65 W C 2.268 178.722 176.519 -0.109 0.000 1.221 65 W CA -0.170 57.116 57.345 -0.098 0.000 1.257 65 W CB -1.055 28.348 29.460 -0.096 0.000 1.120 65 W HN 0.018 nan 8.180 nan 0.000 0.551 66 I N -0.797 119.824 120.570 0.084 0.000 2.252 66 I HA -0.306 3.862 4.170 -0.003 0.000 0.245 66 I C 2.297 178.496 176.117 0.136 0.000 1.102 66 I CA 1.488 62.819 61.300 0.052 0.000 1.385 66 I CB -0.605 37.400 38.000 0.009 0.000 1.064 66 I HN 0.036 nan 8.210 nan 0.000 0.414 67 H N -0.362 118.740 119.070 0.052 0.000 2.423 67 H HA -0.178 4.377 4.556 -0.002 0.000 0.297 67 H C 2.157 177.523 175.328 0.064 0.000 1.075 67 H CA 1.025 57.100 56.048 0.045 0.000 1.342 67 H CB 0.133 29.917 29.762 0.037 0.000 1.395 67 H HN 0.390 nan 8.280 nan 0.000 0.530 68 E N 1.204 121.534 120.200 0.216 0.000 2.051 68 E HA -0.194 4.154 4.350 -0.003 0.000 0.192 68 E C 2.452 179.148 176.600 0.159 0.000 0.991 68 E CA 0.894 57.395 56.400 0.168 0.000 0.799 68 E CB -0.053 29.745 29.700 0.164 0.000 0.748 68 E HN 0.442 nan 8.360 nan 0.000 0.449 69 A N 1.533 124.388 122.820 0.058 0.000 1.940 69 A HA -0.226 4.092 4.320 -0.003 0.000 0.219 69 A C 2.192 179.856 177.584 0.133 0.000 1.176 69 A CA 1.667 53.720 52.037 0.027 0.000 0.631 69 A CB -0.666 18.259 19.000 -0.125 0.000 0.814 69 A HN 0.285 nan 8.150 nan 0.000 0.446 70 R N -0.514 120.051 120.500 0.108 0.000 2.117 70 R HA -0.131 4.207 4.340 -0.003 0.000 0.243 70 R C 1.594 177.946 176.300 0.087 0.000 1.143 70 R CA 1.921 58.075 56.100 0.090 0.000 0.968 70 R CB -0.286 30.065 30.300 0.085 0.000 0.863 70 R HN 0.558 nan 8.270 nan 0.000 0.444 71 L N -0.971 120.315 121.223 0.104 0.000 2.425 71 L HA 0.118 4.456 4.340 -0.003 0.000 0.215 71 L C 1.262 178.182 176.870 0.084 0.000 1.065 71 L CA 0.340 55.229 54.840 0.081 0.000 0.842 71 L CB 0.063 42.166 42.059 0.073 0.000 1.033 71 L HN 0.153 nan 8.230 nan 0.000 0.474 72 N N -1.843 116.944 118.700 0.145 0.000 2.171 72 N HA 0.119 4.858 4.740 -0.003 0.000 0.212 72 N C -0.322 175.146 175.510 -0.070 0.000 1.184 72 N CA 0.088 53.175 53.050 0.062 0.000 0.888 72 N CB 0.965 39.505 38.487 0.090 0.000 1.038 72 N HN 0.285 nan 8.380 nan 0.000 0.517 73 H N -0.898 118.181 119.070 0.016 0.000 2.731 73 H HA 0.227 4.781 4.556 -0.002 0.000 0.368 73 H C 1.035 176.371 175.328 0.014 0.000 1.168 73 H CA -0.897 55.158 56.048 0.012 0.000 1.181 73 H CB 1.490 31.258 29.762 0.010 0.000 1.743 73 H HN 0.058 nan 8.280 nan 0.000 0.547 74 C N -0.285 119.083 119.300 0.113 0.000 2.618 74 C HA 0.694 5.152 4.460 -0.003 0.000 0.264 74 C C 1.003 176.032 174.990 0.066 0.000 1.334 74 C CA 0.427 59.485 59.018 0.067 0.000 1.731 74 C CB -1.260 26.503 27.740 0.039 0.000 1.852 74 C HN 0.898 nan 8.230 nan 0.000 0.566 75 G N -0.225 108.626 108.800 0.084 0.000 2.322 75 G HA2 0.524 4.482 3.960 -0.003 0.000 0.295 75 G HA3 0.524 4.482 3.960 -0.003 0.000 0.295 75 G C -1.956 172.972 174.900 0.046 0.000 1.369 75 G CA -0.700 44.432 45.100 0.054 0.000 0.821 75 G HN 0.269 nan 8.290 nan 0.000 0.536 76 I N 0.127 120.709 120.570 0.019 0.000 2.533 76 I HA 0.468 4.637 4.170 -0.003 0.000 0.290 76 I C -0.479 175.633 176.117 -0.008 0.000 1.056 76 I CA -1.110 60.188 61.300 -0.002 0.000 1.057 76 I CB 2.380 40.373 38.000 -0.012 0.000 1.240 76 I HN 0.264 nan 8.210 nan 0.000 0.423 77 V N 6.946 126.854 119.914 -0.010 0.000 2.394 77 V HA 0.515 4.633 4.120 -0.003 0.000 0.282 77 V C -0.274 175.788 176.094 -0.052 0.000 1.031 77 V CA -0.528 61.757 62.300 -0.024 0.000 0.881 77 V CB 1.965 33.801 31.823 0.022 0.000 0.982 77 V HN 0.540 nan 8.190 nan 0.000 0.451 78 I N 4.279 124.793 120.570 -0.092 0.000 2.619 78 I HA 0.532 4.700 4.170 -0.003 0.000 0.292 78 I C -1.056 174.958 176.117 -0.173 0.000 1.100 78 I CA -0.511 60.731 61.300 -0.096 0.000 1.043 78 I CB 2.164 40.129 38.000 -0.059 0.000 1.239 78 I HN 0.618 nan 8.210 nan 0.000 0.420 79 N N 8.803 127.420 118.700 -0.139 0.000 2.706 79 N HA 0.454 5.192 4.740 -0.003 0.000 0.240 79 N C -2.302 173.171 175.510 -0.061 0.000 1.039 79 N CA -2.488 50.463 53.050 -0.165 0.000 0.888 79 N CB 1.518 39.938 38.487 -0.113 0.000 1.128 79 N HN 0.297 nan 8.380 nan 0.000 0.512 80 P HA 0.071 nan 4.420 nan 0.000 0.233 80 P C 0.579 177.880 177.300 0.001 0.000 1.167 80 P CA 0.693 63.804 63.100 0.019 0.000 0.770 80 P CB 0.174 31.896 31.700 0.036 0.000 0.837 81 A N 0.753 123.572 122.820 -0.002 0.000 5.483 81 A HA -0.315 4.003 4.320 -0.003 0.000 0.309 81 A C 2.013 179.559 177.584 -0.062 0.000 1.898 81 A CA 1.985 54.011 52.037 -0.019 0.000 0.716 81 A CB -2.187 16.753 19.000 -0.099 0.000 1.309 81 A HN 0.300 nan 8.150 nan 0.000 0.380 82 A N -2.374 120.379 122.820 -0.111 0.000 2.070 82 A HA 0.099 4.417 4.320 -0.003 0.000 0.220 82 A C 1.766 179.345 177.584 -0.008 0.000 1.159 82 A CA 2.113 54.141 52.037 -0.015 0.000 0.656 82 A CB -0.740 18.204 19.000 -0.094 0.000 0.800 82 A HN 0.910 nan 8.150 nan 0.000 0.453 83 Y N -0.047 120.244 120.300 -0.015 0.000 2.571 83 Y HA -0.124 4.424 4.550 -0.004 0.000 0.294 83 Y C 2.726 178.600 175.900 -0.042 0.000 1.141 83 Y CA 0.315 58.409 58.100 -0.010 0.000 1.308 83 Y CB -0.012 38.435 38.460 -0.022 0.000 1.002 83 Y HN 0.316 nan 8.280 nan 0.000 0.551 84 S N -0.647 115.017 115.700 -0.061 0.000 2.370 84 S HA -0.203 4.266 4.470 -0.003 0.000 0.226 84 S C 1.364 175.882 174.600 -0.137 0.000 1.033 84 S CA 1.356 59.457 58.200 -0.164 0.000 1.011 84 S CB -0.325 62.636 63.200 -0.398 0.000 0.852 84 S HN 0.578 nan 8.310 nan 0.000 0.457 85 H N 0.363 119.557 119.070 0.207 0.000 2.535 85 H HA 0.141 4.695 4.556 -0.003 0.000 0.273 85 H C 2.224 177.771 175.328 0.365 0.000 0.983 85 H CA 1.601 57.783 56.048 0.225 0.000 1.238 85 H CB -0.308 29.586 29.762 0.221 0.000 1.412 85 H HN 0.626 nan 8.280 nan 0.000 0.562 86 T N -3.625 111.195 114.554 0.443 0.000 2.954 86 T HA 0.121 4.470 4.350 -0.003 0.000 0.252 86 T C 0.978 175.811 174.700 0.223 0.000 0.983 86 T CA -0.192 62.139 62.100 0.386 0.000 0.941 86 T CB 0.004 69.041 68.868 0.281 0.000 1.141 86 T HN 0.023 nan 8.240 nan 0.000 0.500 87 S N 1.494 117.300 115.700 0.178 0.000 2.409 87 S HA 0.442 4.911 4.470 -0.003 0.000 0.308 87 S C 1.139 175.621 174.600 -0.197 0.000 1.080 87 S CA -0.591 57.575 58.200 -0.056 0.000 1.081 87 S CB 0.441 63.597 63.200 -0.074 0.000 1.009 87 S HN 0.265 nan 8.310 nan 0.000 0.502 88 V N 5.457 125.120 119.914 -0.419 0.000 2.548 88 V HA -0.095 4.024 4.120 -0.003 0.000 0.249 88 V C 2.593 178.563 176.094 -0.206 0.000 1.055 88 V CA 1.942 63.969 62.300 -0.453 0.000 1.065 88 V CB -1.041 30.495 31.823 -0.478 0.000 0.681 88 V HN 0.894 nan 8.190 nan 0.000 0.462 89 A N 0.167 122.881 122.820 -0.178 0.000 1.902 89 A HA -0.175 4.143 4.320 -0.003 0.000 0.217 89 A C 2.179 179.698 177.584 -0.107 0.000 1.181 89 A CA 1.898 53.854 52.037 -0.135 0.000 0.623 89 A CB -0.457 18.449 19.000 -0.156 0.000 0.818 89 A HN 0.502 nan 8.150 nan 0.000 0.443 90 I N -0.951 119.553 120.570 -0.110 0.000 2.286 90 I HA -0.173 3.996 4.170 -0.003 0.000 0.245 90 I C 2.397 178.500 176.117 -0.023 0.000 1.104 90 I CA 0.919 62.178 61.300 -0.069 0.000 1.397 90 I CB -0.265 37.702 38.000 -0.055 0.000 1.072 90 I HN 0.408 nan 8.210 nan 0.000 0.417 91 L N 1.086 122.303 121.223 -0.010 0.000 1.997 91 L HA -0.303 4.036 4.340 -0.003 0.000 0.216 91 L C 1.979 178.858 176.870 0.015 0.000 1.074 91 L CA 2.135 56.989 54.840 0.024 0.000 0.763 91 L CB -0.902 41.189 42.059 0.054 0.000 0.890 91 L HN 0.195 nan 8.230 nan 0.000 0.434 92 D N -0.318 120.079 120.400 -0.005 0.000 2.117 92 D HA -0.148 4.491 4.640 -0.003 0.000 0.197 92 D C 2.175 178.499 176.300 0.040 0.000 0.987 92 D CA 1.600 55.605 54.000 0.008 0.000 0.829 92 D CB -0.224 40.569 40.800 -0.011 0.000 0.961 92 D HN 0.542 nan 8.370 nan 0.000 0.460 93 A N 0.678 123.525 122.820 0.045 0.000 1.877 93 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 93 A C 2.412 180.053 177.584 0.095 0.000 1.186 93 A CA 0.976 53.078 52.037 0.108 0.000 0.620 93 A CB -0.840 18.160 19.000 0.000 0.000 0.822 93 A HN 0.235 nan 8.150 nan 0.000 0.443 94 L N -0.481 120.773 121.223 0.051 0.000 2.191 94 L HA -0.199 4.139 4.340 -0.003 0.000 0.212 94 L C 2.006 178.902 176.870 0.044 0.000 1.103 94 L CA 1.470 56.338 54.840 0.046 0.000 0.769 94 L CB -0.661 41.417 42.059 0.031 0.000 0.908 94 L HN 0.489 nan 8.230 nan 0.000 0.438 95 N N -0.877 117.848 118.700 0.041 0.000 2.512 95 N HA -0.126 4.612 4.740 -0.003 0.000 0.183 95 N C 1.649 177.177 175.510 0.029 0.000 1.073 95 N CA 1.178 54.248 53.050 0.034 0.000 0.911 95 N CB 0.080 38.586 38.487 0.030 0.000 0.964 95 N HN 0.426 nan 8.380 nan 0.000 0.447 96 T N -2.535 112.041 114.554 0.037 0.000 3.085 96 T HA 0.023 4.371 4.350 -0.003 0.000 0.263 96 T C 0.976 175.688 174.700 0.020 0.000 1.127 96 T CA 0.232 62.343 62.100 0.018 0.000 1.103 96 T CB -0.426 68.442 68.868 0.000 0.000 0.921 96 T HN 0.097 nan 8.240 nan 0.000 0.510 97 C N 3.554 122.874 119.300 0.034 0.000 2.700 97 C HA 0.336 4.794 4.460 -0.003 0.000 0.529 97 C C 0.533 175.539 174.990 0.027 0.000 1.093 97 C CA -1.567 57.472 59.018 0.036 0.000 1.320 97 C CB -2.218 25.549 27.740 0.045 0.000 1.478 97 C HN 0.471 nan 8.230 nan 0.000 0.598 98 D N 1.203 121.615 120.400 0.020 0.000 2.536 98 D HA 0.237 4.875 4.640 -0.003 0.000 0.260 98 D C 1.457 177.767 176.300 0.017 0.000 1.270 98 D CA 2.021 56.031 54.000 0.016 0.000 0.934 98 D CB 0.068 40.875 40.800 0.011 0.000 1.129 98 D HN 0.840 nan 8.370 nan 0.000 0.533 99 G N 3.056 111.866 108.800 0.017 0.000 2.184 99 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.264 99 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.264 99 G C 0.389 175.300 174.900 0.019 0.000 0.975 99 G CA 0.397 45.507 45.100 0.016 0.000 0.642 99 G HN 0.592 nan 8.290 nan 0.000 0.536 100 L N 2.450 123.687 121.223 0.023 0.000 2.410 100 L HA 0.560 4.899 4.340 -0.003 0.000 0.273 100 L C -1.665 175.218 176.870 0.022 0.000 1.152 100 L CA -1.831 53.025 54.840 0.027 0.000 0.855 100 L CB 0.337 42.417 42.059 0.035 0.000 1.129 100 L HN -0.056 nan 8.230 nan 0.000 0.463 101 P HA 0.198 nan 4.420 nan 0.000 0.271 101 P C -1.341 175.966 177.300 0.012 0.000 1.216 101 P CA -0.044 63.063 63.100 0.013 0.000 0.771 101 P CB 0.903 32.609 31.700 0.009 0.000 0.864 102 V N 4.181 124.099 119.914 0.006 0.000 2.686 102 V HA 0.374 4.492 4.120 -0.003 0.000 0.306 102 V C -0.343 175.745 176.094 -0.010 0.000 1.065 102 V CA -0.632 61.667 62.300 -0.000 0.000 0.894 102 V CB 2.595 34.420 31.823 0.003 0.000 1.004 102 V HN 0.184 nan 8.190 nan 0.000 0.424 103 V N 3.575 123.476 119.914 -0.022 0.000 2.483 103 V HA 0.480 4.598 4.120 -0.003 0.000 0.297 103 V C -0.223 175.825 176.094 -0.076 0.000 1.027 103 V CA -0.594 61.684 62.300 -0.035 0.000 0.855 103 V CB 1.852 33.662 31.823 -0.022 0.000 0.995 103 V HN 0.963 nan 8.190 nan 0.000 0.424 104 E N 3.512 123.654 120.200 -0.097 0.000 2.231 104 E HA 0.689 5.038 4.350 -0.003 0.000 0.277 104 E C -1.635 174.801 176.600 -0.274 0.000 0.999 104 E CA -0.459 55.830 56.400 -0.186 0.000 0.827 104 E CB 2.014 31.617 29.700 -0.161 0.000 1.101 104 E HN 0.471 nan 8.360 nan 0.000 0.393 105 V N 4.880 124.540 119.914 -0.423 0.000 2.531 105 V HA 0.286 4.404 4.120 -0.003 0.000 0.301 105 V C -0.868 174.854 176.094 -0.621 0.000 1.034 105 V CA -0.837 61.184 62.300 -0.465 0.000 0.865 105 V CB 1.721 33.180 31.823 -0.607 0.000 0.995 105 V HN 0.696 nan 8.190 nan 0.000 0.424 106 H N 4.769 123.782 119.070 -0.096 0.000 2.505 106 H HA 0.492 5.047 4.556 -0.002 0.000 0.338 106 H C 0.797 176.132 175.328 0.013 0.000 1.057 106 H CA -0.503 55.529 56.048 -0.028 0.000 1.202 106 H CB 2.416 32.184 29.762 0.011 0.000 1.466 106 H HN 0.505 nan 8.280 nan 0.000 0.499 107 I N 1.360 122.046 120.570 0.193 0.000 2.142 107 I HA -0.208 3.960 4.170 -0.003 0.000 0.240 107 I C 1.425 177.656 176.117 0.190 0.000 1.078 107 I CA 1.036 62.464 61.300 0.213 0.000 1.343 107 I CB -0.026 38.162 38.000 0.313 0.000 1.046 107 I HN 0.422 nan 8.210 nan 0.000 0.405 108 S N 1.215 117.042 115.700 0.212 0.000 2.617 108 S HA 0.103 4.571 4.470 -0.003 0.000 0.269 108 S C 0.193 174.829 174.600 0.059 0.000 1.292 108 S CA -0.717 57.526 58.200 0.072 0.000 1.010 108 S CB 0.978 64.151 63.200 -0.045 0.000 0.944 108 S HN 0.248 nan 8.310 nan 0.000 0.536 109 N N 1.697 120.404 118.700 0.011 0.000 2.508 109 N HA 0.103 4.841 4.740 -0.003 0.000 0.253 109 N C 1.192 176.651 175.510 -0.086 0.000 1.145 109 N CA -0.661 52.394 53.050 0.008 0.000 0.973 109 N CB -0.446 38.060 38.487 0.032 0.000 1.305 109 N HN 0.774 nan 8.380 nan 0.000 0.506 110 I N 0.649 121.094 120.570 -0.208 0.000 2.335 110 I HA -0.236 3.932 4.170 -0.003 0.000 0.251 110 I C 1.111 177.017 176.117 -0.351 0.000 1.129 110 I CA 1.262 62.366 61.300 -0.326 0.000 1.402 110 I CB -0.395 37.333 38.000 -0.453 0.000 1.069 110 I HN 0.382 nan 8.210 nan 0.000 0.424 111 H N 1.406 120.383 119.070 -0.155 0.000 2.561 111 H HA -0.021 4.534 4.556 -0.002 0.000 0.278 111 H C 1.399 176.547 175.328 -0.300 0.000 1.014 111 H CA 1.076 56.904 56.048 -0.366 0.000 1.211 111 H CB -0.238 29.353 29.762 -0.285 0.000 1.365 111 H HN 0.681 nan 8.280 nan 0.000 0.594 112 Q N 0.284 120.050 119.800 -0.058 0.000 2.356 112 Q HA 0.132 4.470 4.340 -0.003 0.000 0.205 112 Q C 0.807 176.806 176.000 -0.003 0.000 0.901 112 Q CA -0.053 55.734 55.803 -0.026 0.000 0.938 112 Q CB 0.949 29.670 28.738 -0.028 0.000 1.081 112 Q HN 0.366 nan 8.270 nan 0.000 0.517 113 R N 0.539 121.038 120.500 -0.002 0.000 2.601 113 R HA 0.264 4.602 4.340 -0.003 0.000 0.220 113 R C -0.237 175.997 176.300 -0.112 0.000 1.329 113 R CA -0.821 55.230 56.100 -0.083 0.000 1.043 113 R CB 0.371 30.567 30.300 -0.174 0.000 1.807 113 R HN -0.039 nan 8.270 nan 0.000 0.537 114 E N 1.488 121.473 120.200 -0.358 0.000 2.436 114 E HA -0.033 4.316 4.350 -0.003 0.000 0.262 114 E C -1.834 174.307 176.600 -0.765 0.000 1.063 114 E CA -0.774 55.331 56.400 -0.492 0.000 0.944 114 E CB 0.095 29.378 29.700 -0.696 0.000 0.950 114 E HN 0.262 nan 8.360 nan 0.000 0.444 115 P HA -0.179 nan 4.420 nan 0.000 0.217 115 P C 0.734 177.646 177.300 -0.647 0.000 1.148 115 P CA 1.067 63.582 63.100 -0.976 0.000 0.828 115 P CB -0.052 31.414 31.700 -0.391 0.000 0.783 116 F N -0.912 118.824 119.950 -0.356 0.000 2.546 116 F HA 0.045 4.572 4.527 0.000 0.000 0.298 116 F C 1.572 177.133 175.800 -0.399 0.000 1.120 116 F CA 0.555 58.397 58.000 -0.263 0.000 1.456 116 F CB -1.141 37.756 39.000 -0.172 0.000 1.088 116 F HN -0.219 nan 8.300 nan 0.000 0.572 117 R N -0.369 119.614 120.500 -0.861 0.000 2.317 117 R HA 0.105 4.444 4.340 -0.003 0.000 0.208 117 R C 1.229 177.315 176.300 -0.356 0.000 0.914 117 R CA 0.431 55.976 56.100 -0.925 0.000 1.060 117 R CB -0.603 29.220 30.300 -0.794 0.000 1.015 117 R HN 0.545 nan 8.270 nan 0.000 0.498 118 H N -1.094 117.817 119.070 -0.265 0.000 2.502 118 H HA 0.008 4.564 4.556 -0.001 0.000 0.283 118 H C 0.519 175.851 175.328 0.006 0.000 1.015 118 H CA 0.189 56.163 56.048 -0.123 0.000 1.298 118 H CB 0.316 30.070 29.762 -0.013 0.000 1.411 118 H HN 0.107 nan 8.280 nan 0.000 0.556 119 H N 0.677 119.797 119.070 0.084 0.000 2.459 119 H HA 0.293 4.847 4.556 -0.004 0.000 0.332 119 H C -0.979 174.424 175.328 0.125 0.000 1.094 119 H CA -0.280 55.802 56.048 0.057 0.000 1.224 119 H CB 1.846 31.584 29.762 -0.039 0.000 1.449 119 H HN 0.040 nan 8.280 nan 0.000 0.484 120 S N 4.452 119.720 115.700 -0.719 0.000 2.561 120 S HA 0.195 4.663 4.470 -0.003 0.000 0.303 120 S C 0.208 174.385 174.600 -0.705 0.000 1.110 120 S CA -0.640 57.268 58.200 -0.486 0.000 1.034 120 S CB 0.562 63.693 63.200 -0.115 0.000 1.010 120 S HN 0.644 nan 8.310 nan 0.000 0.482 121 Y N 3.161 123.294 120.300 -0.278 0.000 2.352 121 Y HA -0.078 4.470 4.550 -0.004 0.000 0.292 121 Y C 2.260 178.148 175.900 -0.020 0.000 1.136 121 Y CA 1.107 59.189 58.100 -0.031 0.000 1.227 121 Y CB 0.071 38.583 38.460 0.087 0.000 0.991 121 Y HN 0.589 nan 8.280 nan 0.000 0.545 122 V N -0.526 119.451 119.914 0.104 0.000 2.548 122 V HA -0.242 3.876 4.120 -0.003 0.000 0.249 122 V C 2.245 178.362 176.094 0.037 0.000 1.055 122 V CA 1.868 64.206 62.300 0.063 0.000 1.065 122 V CB -0.718 31.126 31.823 0.035 0.000 0.681 122 V HN 0.538 nan 8.190 nan 0.000 0.462 123 S N 0.468 116.176 115.700 0.013 0.000 2.507 123 S HA -0.197 4.272 4.470 -0.003 0.000 0.235 123 S C 1.694 176.313 174.600 0.032 0.000 0.988 123 S CA 0.857 59.069 58.200 0.019 0.000 0.944 123 S CB -0.302 62.909 63.200 0.018 0.000 0.762 123 S HN 0.712 nan 8.310 nan 0.000 0.526 124 Q N 0.727 120.558 119.800 0.051 0.000 2.389 124 Q HA 0.168 4.507 4.340 -0.003 0.000 0.204 124 Q C 1.962 177.996 176.000 0.058 0.000 0.944 124 Q CA 0.817 56.661 55.803 0.068 0.000 0.908 124 Q CB -0.320 28.480 28.738 0.104 0.000 1.002 124 Q HN 0.650 nan 8.270 nan 0.000 0.493 125 R N 1.335 121.866 120.500 0.052 0.000 2.167 125 R HA 0.276 4.614 4.340 -0.003 0.000 0.201 125 R C 0.322 176.638 176.300 0.027 0.000 1.024 125 R CA 0.803 56.928 56.100 0.041 0.000 1.053 125 R CB -0.302 30.024 30.300 0.043 0.000 0.987 125 R HN 0.081 nan 8.270 nan 0.000 0.493 126 A N 1.595 124.428 122.820 0.021 0.000 2.561 126 A HA -0.008 4.310 4.320 -0.003 0.000 0.234 126 A C 0.219 177.809 177.584 0.010 0.000 1.055 126 A CA 0.489 52.531 52.037 0.008 0.000 0.756 126 A CB 0.066 19.063 19.000 -0.004 0.000 0.986 126 A HN 0.527 nan 8.150 nan 0.000 0.505 127 D N 1.734 122.138 120.400 0.005 0.000 2.097 127 D HA 0.015 4.653 4.640 -0.003 0.000 0.197 127 D C 1.034 177.335 176.300 0.002 0.000 0.984 127 D CA 1.959 55.962 54.000 0.005 0.000 0.826 127 D CB 0.029 40.831 40.800 0.003 0.000 0.973 127 D HN 0.685 nan 8.370 nan 0.000 0.460 128 G N -0.374 108.425 108.800 -0.002 0.000 2.563 128 G HA2 0.523 4.481 3.960 -0.003 0.000 0.302 128 G HA3 0.523 4.481 3.960 -0.003 0.000 0.302 128 G C -1.279 173.618 174.900 -0.005 0.000 1.301 128 G CA -0.366 44.733 45.100 -0.003 0.000 0.965 128 G HN -0.032 nan 8.290 nan 0.000 0.480 129 V N 0.456 120.373 119.914 0.006 0.000 2.638 129 V HA 0.623 4.741 4.120 -0.003 0.000 0.306 129 V C -0.619 175.495 176.094 0.033 0.000 1.052 129 V CA -0.699 61.608 62.300 0.012 0.000 0.885 129 V CB 1.813 33.670 31.823 0.056 0.000 0.999 129 V HN 0.606 nan 8.190 nan 0.000 0.424 130 V N 3.209 123.136 119.914 0.021 0.000 2.588 130 V HA 0.928 5.046 4.120 -0.003 0.000 0.304 130 V C -0.032 176.115 176.094 0.088 0.000 1.042 130 V CA -0.330 62.013 62.300 0.070 0.000 0.877 130 V CB 1.856 33.732 31.823 0.089 0.000 0.996 130 V HN 1.087 nan 8.190 nan 0.000 0.425 131 A N 2.908 125.814 122.820 0.144 0.000 2.449 131 A HA 0.791 5.109 4.320 -0.003 0.000 0.302 131 A C 0.708 178.378 177.584 0.143 0.000 1.048 131 A CA 0.006 52.149 52.037 0.177 0.000 0.708 131 A CB 1.639 20.780 19.000 0.234 0.000 1.274 131 A HN 2.115 nan 8.150 nan 0.000 0.410 132 G N -0.176 108.699 108.800 0.125 0.000 2.153 132 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.252 132 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.252 132 G C 0.618 175.576 174.900 0.098 0.000 0.994 132 G CA 0.510 45.668 45.100 0.096 0.000 0.698 132 G HN 1.293 nan 8.290 nan 0.000 0.521 133 C N 1.056 120.422 119.300 0.111 0.000 2.589 133 C HA 0.624 5.083 4.460 -0.003 0.000 0.307 133 C C 2.020 177.037 174.990 0.046 0.000 1.328 133 C CA 0.221 59.305 59.018 0.111 0.000 1.742 133 C CB -1.397 26.468 27.740 0.210 0.000 2.037 133 C HN 1.904 nan 8.230 nan 0.000 0.592 134 G N 1.475 110.316 108.800 0.067 0.000 2.601 134 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.261 134 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.261 134 G C 0.816 175.778 174.900 0.103 0.000 1.289 134 G CA 0.605 45.752 45.100 0.078 0.000 0.920 134 G HN 1.018 nan 8.290 nan 0.000 0.571 135 V N -1.807 118.176 119.914 0.115 0.000 2.970 135 V HA 0.037 4.155 4.120 -0.003 0.000 0.260 135 V C 2.416 178.571 176.094 0.102 0.000 1.100 135 V CA 2.833 65.246 62.300 0.190 0.000 1.122 135 V CB -0.372 31.505 31.823 0.090 0.000 0.721 135 V HN 0.860 nan 8.190 nan 0.000 0.483 136 Q N 1.222 120.978 119.800 -0.073 0.000 2.291 136 Q HA -0.068 4.270 4.340 -0.003 0.000 0.206 136 Q C 2.132 177.782 176.000 -0.584 0.000 0.976 136 Q CA 1.684 57.289 55.803 -0.330 0.000 0.875 136 Q CB -0.550 27.950 28.738 -0.396 0.000 0.927 136 Q HN 0.736 nan 8.270 nan 0.000 0.450 137 G N -0.404 108.231 108.800 -0.275 0.000 2.432 137 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.219 137 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.219 137 G C 0.765 175.612 174.900 -0.087 0.000 1.135 137 G CA 0.738 45.740 45.100 -0.163 0.000 0.767 137 G HN 0.416 nan 8.290 nan 0.000 0.550 138 Y N 0.369 120.627 120.300 -0.069 0.000 2.224 138 Y HA -0.100 4.448 4.550 -0.004 0.000 0.289 138 Y C 2.992 178.890 175.900 -0.003 0.000 1.146 138 Y CA 0.904 59.000 58.100 -0.007 0.000 1.182 138 Y CB -0.344 38.137 38.460 0.036 0.000 0.983 138 Y HN 0.065 nan 8.280 nan 0.000 0.524 139 V N -0.521 119.442 119.914 0.083 0.000 2.358 139 V HA -0.299 3.819 4.120 -0.003 0.000 0.246 139 V C 2.050 178.239 176.094 0.158 0.000 1.047 139 V CA 1.728 64.064 62.300 0.060 0.000 1.035 139 V CB -0.833 30.964 31.823 -0.043 0.000 0.658 139 V HN 0.395 nan 8.190 nan 0.000 0.452 140 F N 0.890 120.880 119.950 0.067 0.000 2.126 140 F HA -0.147 4.378 4.527 -0.003 0.000 0.299 140 F C 2.522 178.329 175.800 0.012 0.000 1.096 140 F CA 0.988 59.007 58.000 0.033 0.000 1.255 140 F CB -0.867 38.145 39.000 0.020 0.000 0.997 140 F HN 0.297 nan 8.300 nan 0.000 0.479 141 G N 0.250 109.160 108.800 0.184 0.000 2.446 141 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.217 141 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.217 141 G C 1.675 176.618 174.900 0.072 0.000 1.168 141 G CA 1.132 46.282 45.100 0.083 0.000 0.771 141 G HN 0.207 nan 8.290 nan 0.000 0.551 142 V N 0.750 120.720 119.914 0.093 0.000 2.332 142 V HA -0.198 3.920 4.120 -0.003 0.000 0.248 142 V C 2.676 178.769 176.094 -0.002 0.000 1.055 142 V CA 2.310 64.649 62.300 0.065 0.000 1.038 142 V CB -0.552 31.332 31.823 0.102 0.000 0.651 142 V HN 0.473 nan 8.190 nan 0.000 0.450 143 E N -0.394 119.822 120.200 0.026 0.000 2.110 143 E HA -0.262 4.086 4.350 -0.003 0.000 0.193 143 E C 2.395 178.946 176.600 -0.082 0.000 0.988 143 E CA 1.159 57.524 56.400 -0.059 0.000 0.804 143 E CB -0.120 29.639 29.700 0.098 0.000 0.745 143 E HN 0.315 nan 8.360 nan 0.000 0.458 144 R N 0.944 121.434 120.500 -0.016 0.000 2.073 144 R HA -0.077 4.261 4.340 -0.003 0.000 0.229 144 R C 2.016 178.294 176.300 -0.038 0.000 1.120 144 R CA 1.080 57.166 56.100 -0.023 0.000 0.967 144 R CB -0.387 29.913 30.300 -0.000 0.000 0.862 144 R HN 0.105 nan 8.270 nan 0.000 0.436 145 I N 0.843 121.394 120.570 -0.031 0.000 2.226 145 I HA -0.181 3.987 4.170 -0.003 0.000 0.245 145 I C 2.210 178.291 176.117 -0.060 0.000 1.100 145 I CA 1.595 62.878 61.300 -0.028 0.000 1.374 145 I CB -1.517 36.479 38.000 -0.006 0.000 1.057 145 I HN 0.266 nan 8.210 nan 0.000 0.413 146 A N 0.950 123.691 122.820 -0.131 0.000 1.908 146 A HA -0.169 4.149 4.320 -0.003 0.000 0.218 146 A C 2.547 180.053 177.584 -0.130 0.000 1.181 146 A CA 2.214 54.129 52.037 -0.204 0.000 0.627 146 A CB -0.746 17.897 19.000 -0.596 0.000 0.818 146 A HN 0.439 nan 8.150 nan 0.000 0.445 147 A N -0.745 122.008 122.820 -0.112 0.000 1.968 147 A HA 0.118 4.436 4.320 -0.003 0.000 0.217 147 A C 2.119 179.687 177.584 -0.028 0.000 1.169 147 A CA 1.292 53.298 52.037 -0.052 0.000 0.638 147 A CB -0.423 18.552 19.000 -0.042 0.000 0.812 147 A HN 0.462 nan 8.150 nan 0.000 0.446 148 L N -1.168 120.040 121.223 -0.026 0.000 2.179 148 L HA -0.030 4.308 4.340 -0.003 0.000 0.208 148 L C 2.914 179.781 176.870 -0.006 0.000 1.096 148 L CA 0.827 55.660 54.840 -0.012 0.000 0.779 148 L CB -0.339 41.715 42.059 -0.009 0.000 0.922 148 L HN 0.400 nan 8.230 nan 0.000 0.443 149 A N -0.062 122.753 122.820 -0.009 0.000 2.016 149 A HA 0.178 4.496 4.320 -0.003 0.000 0.217 149 A C 1.362 178.949 177.584 0.005 0.000 1.162 149 A CA 1.025 53.063 52.037 0.001 0.000 0.662 149 A CB -0.609 18.392 19.000 0.002 0.000 0.812 149 A HN 0.357 nan 8.150 nan 0.000 0.450 150 G N 0.000 108.802 108.800 0.003 0.000 5.446 150 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 150 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 150 G CA 0.000 45.107 45.100 0.012 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925