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_J 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 0.016 0.000 0.893 2 R CA 0.000 56.110 56.100 0.017 0.000 0.921 2 R CB 0.000 30.309 30.300 0.016 0.000 0.687 3 S N -0.479 115.228 115.700 0.012 0.000 2.638 3 S HA 0.427 4.897 4.470 -0.000 0.000 0.302 3 S C 0.235 174.843 174.600 0.013 0.000 1.096 3 S CA -0.614 57.593 58.200 0.012 0.000 0.953 3 S CB 1.427 64.634 63.200 0.011 0.000 1.107 3 S HN 0.455 nan 8.310 nan 0.000 0.503 4 L N 2.721 123.955 121.223 0.018 0.000 2.201 4 L HA 0.155 4.495 4.340 -0.000 0.000 0.212 4 L C 2.614 179.497 176.870 0.022 0.000 1.105 4 L CA 2.065 56.919 54.840 0.024 0.000 0.775 4 L CB -0.991 41.092 42.059 0.040 0.000 0.913 4 L HN 0.872 nan 8.230 nan 0.000 0.440 5 A N -0.855 121.977 122.820 0.019 0.000 1.970 5 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 5 A C 2.042 179.626 177.584 0.001 0.000 1.170 5 A CA 1.427 53.471 52.037 0.013 0.000 0.645 5 A CB -0.535 18.474 19.000 0.014 0.000 0.816 5 A HN 0.547 nan 8.150 nan 0.000 0.447 6 N N -0.934 117.764 118.700 -0.003 0.000 2.424 6 N HA 0.361 5.101 4.740 -0.000 0.000 0.178 6 N C 0.112 175.604 175.510 -0.029 0.000 1.060 6 N CA 0.390 53.433 53.050 -0.012 0.000 0.901 6 N CB 0.278 38.761 38.487 -0.007 0.000 0.979 6 N HN 0.467 nan 8.380 nan 0.000 0.451 7 A N 0.717 123.517 122.820 -0.034 0.000 2.604 7 A HA 0.503 4.823 4.320 -0.000 0.000 0.295 7 A C -2.797 174.746 177.584 -0.067 0.000 1.067 7 A CA -1.247 50.744 52.037 -0.076 0.000 0.683 7 A CB 1.230 20.190 19.000 -0.066 0.000 1.281 7 A HN -0.196 nan 8.150 nan 0.000 0.407 8 P HA 0.434 nan 4.420 nan 0.000 0.274 8 P C -0.630 176.700 177.300 0.050 0.000 1.237 8 P CA -0.069 63.001 63.100 -0.051 0.000 0.793 8 P CB 0.468 32.117 31.700 -0.085 0.000 0.977 9 I N 1.997 122.622 120.570 0.093 0.000 2.396 9 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 9 I C 1.183 177.406 176.117 0.178 0.000 1.056 9 I CA -0.333 61.042 61.300 0.126 0.000 1.365 9 I CB 0.257 38.312 38.000 0.090 0.000 1.407 9 I HN 0.217 nan 8.210 nan 0.000 0.509 10 M N 7.335 127.041 119.600 0.177 0.000 2.200 10 M HA 0.374 4.854 4.480 -0.000 0.000 0.355 10 M C -0.812 175.489 176.300 0.002 0.000 1.283 10 M CA -0.046 55.283 55.300 0.048 0.000 1.124 10 M CB 0.569 33.042 32.600 -0.212 0.000 1.625 10 M HN 0.471 nan 8.290 nan 0.000 0.463 11 I N 6.733 127.281 120.570 -0.038 0.000 2.405 11 I HA 0.313 4.483 4.170 -0.000 0.000 0.280 11 I C -0.939 175.005 176.117 -0.288 0.000 1.027 11 I CA -0.283 60.951 61.300 -0.109 0.000 1.161 11 I CB 0.925 38.892 38.000 -0.056 0.000 1.300 11 I HN 0.570 nan 8.210 nan 0.000 0.463 12 L N 6.395 127.522 121.223 -0.160 0.000 2.317 12 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 12 L C -0.342 176.479 176.870 -0.082 0.000 1.024 12 L CA -0.657 54.122 54.840 -0.102 0.000 0.810 12 L CB 1.434 43.510 42.059 0.027 0.000 1.240 12 L HN 0.539 nan 8.230 nan 0.000 0.427 13 N N 1.582 120.249 118.700 -0.055 0.000 2.346 13 N HA 0.381 5.121 4.740 -0.000 0.000 0.289 13 N C -0.148 175.389 175.510 0.047 0.000 1.027 13 N CA -0.247 52.793 53.050 -0.017 0.000 0.864 13 N CB 2.710 41.150 38.487 -0.079 0.000 1.370 13 N HN 0.779 nan 8.380 nan 0.000 0.481 14 G N 1.643 110.462 108.800 0.032 0.000 2.531 14 G HA2 0.367 4.327 3.960 -0.000 0.000 0.253 14 G HA3 0.367 4.327 3.960 -0.000 0.000 0.253 14 G C -2.527 172.336 174.900 -0.061 0.000 1.439 14 G CA -0.797 44.317 45.100 0.023 0.000 1.056 14 G HN 0.275 nan 8.290 nan 0.000 0.555 15 P HA 0.119 nan 4.420 nan 0.000 0.275 15 P C -0.330 176.865 177.300 -0.175 0.000 1.227 15 P CA 0.024 62.992 63.100 -0.220 0.000 0.781 15 P CB 1.136 32.580 31.700 -0.427 0.000 0.906 16 N N 0.166 118.789 118.700 -0.129 0.000 2.967 16 N HA -0.150 4.590 4.740 -0.000 0.000 0.212 16 N C 0.954 176.399 175.510 -0.109 0.000 0.884 16 N CA 0.820 53.802 53.050 -0.112 0.000 1.030 16 N CB -1.697 36.716 38.487 -0.124 0.000 1.018 16 N HN 0.395 nan 8.380 nan 0.000 0.596 17 L N 2.104 123.272 121.223 -0.093 0.000 2.551 17 L HA -0.016 4.324 4.340 -0.000 0.000 0.228 17 L C 2.114 178.972 176.870 -0.020 0.000 1.153 17 L CA 0.829 55.629 54.840 -0.067 0.000 0.851 17 L CB -0.389 41.653 42.059 -0.028 0.000 0.959 17 L HN 0.329 nan 8.230 nan 0.000 0.451 18 N N 1.111 119.805 118.700 -0.010 0.000 2.272 18 N HA -0.217 4.523 4.740 -0.000 0.000 0.185 18 N C 1.443 176.952 175.510 -0.003 0.000 1.014 18 N CA 1.391 54.447 53.050 0.010 0.000 0.870 18 N CB -0.367 38.129 38.487 0.014 0.000 0.975 18 N HN 0.421 nan 8.380 nan 0.000 0.433 19 L N 0.411 121.620 121.223 -0.023 0.000 2.611 19 L HA 0.240 4.580 4.340 -0.000 0.000 0.229 19 L C 0.455 177.312 176.870 -0.021 0.000 1.137 19 L CA -0.609 54.219 54.840 -0.020 0.000 0.901 19 L CB -0.225 41.819 42.059 -0.024 0.000 1.098 19 L HN 0.074 nan 8.230 nan 0.000 0.456 20 L N 0.976 122.181 121.223 -0.029 0.000 2.499 20 L HA 0.254 4.594 4.340 -0.000 0.000 0.273 20 L C 1.192 178.067 176.870 0.009 0.000 1.195 20 L CA 1.479 56.307 54.840 -0.019 0.000 0.882 20 L CB 0.527 42.579 42.059 -0.010 0.000 1.133 20 L HN 0.319 nan 8.230 nan 0.000 0.483 21 G N 2.655 111.474 108.800 0.032 0.000 2.284 21 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.230 21 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.230 21 G C 0.841 175.760 174.900 0.031 0.000 1.021 21 G CA 0.535 45.655 45.100 0.033 0.000 0.619 21 G HN 0.628 nan 8.290 nan 0.000 0.510 22 Q N -0.030 119.785 119.800 0.026 0.000 2.324 22 Q HA 0.623 4.963 4.340 -0.000 0.000 0.207 22 Q C 1.222 177.242 176.000 0.034 0.000 0.928 22 Q CA 0.896 56.713 55.803 0.023 0.000 0.890 22 Q CB 0.703 29.449 28.738 0.013 0.000 1.001 22 Q HN 0.887 nan 8.270 nan 0.000 0.517 23 A N 0.758 123.604 122.820 0.042 0.000 2.355 23 A HA 0.359 4.679 4.320 -0.000 0.000 0.324 23 A C -0.696 176.959 177.584 0.117 0.000 1.117 23 A CA -0.492 51.581 52.037 0.060 0.000 0.785 23 A CB 0.926 19.950 19.000 0.040 0.000 1.254 23 A HN 0.266 nan 8.150 nan 0.000 0.453 24 Q N 0.092 119.962 119.800 0.118 0.000 2.443 24 Q HA -0.161 4.179 4.340 -0.000 0.000 0.337 24 Q C -1.603 174.492 176.000 0.158 0.000 1.401 24 Q CA 0.593 56.485 55.803 0.148 0.000 0.943 24 Q CB -1.136 27.744 28.738 0.238 0.000 1.177 24 Q HN 0.701 nan 8.270 nan 0.000 0.394 25 P HA -0.213 nan 4.420 nan 0.000 0.222 25 P C 1.175 178.504 177.300 0.047 0.000 1.147 25 P CA 1.454 64.605 63.100 0.084 0.000 0.790 25 P CB 0.049 31.783 31.700 0.056 0.000 0.780 26 E N 0.348 120.559 120.200 0.019 0.000 2.274 26 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 26 E C 1.854 178.415 176.600 -0.065 0.000 0.996 26 E CA 0.861 57.252 56.400 -0.015 0.000 0.840 26 E CB -0.853 28.837 29.700 -0.016 0.000 0.772 26 E HN 0.330 nan 8.360 nan 0.000 0.491 27 I N -1.055 119.443 120.570 -0.120 0.000 2.729 27 I HA -0.047 4.122 4.170 -0.000 0.000 0.256 27 I C 1.350 177.257 176.117 -0.349 0.000 1.115 27 I CA 0.466 61.563 61.300 -0.338 0.000 1.446 27 I CB 0.056 37.681 38.000 -0.625 0.000 1.176 27 I HN -0.069 nan 8.210 nan 0.000 0.446 28 Y N 1.111 121.428 120.300 0.027 0.000 2.467 28 Y HA 0.479 5.029 4.550 -0.000 0.000 0.250 28 Y C 1.151 177.073 175.900 0.037 0.000 1.155 28 Y CA 0.153 58.276 58.100 0.039 0.000 1.249 28 Y CB 0.426 38.913 38.460 0.046 0.000 1.146 28 Y HN 0.191 nan 8.280 nan 0.000 0.524 29 G N 0.035 108.919 108.800 0.139 0.000 2.710 29 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.668 29 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.668 29 G C 0.249 175.197 174.900 0.080 0.000 1.320 29 G CA -0.207 44.947 45.100 0.090 0.000 0.860 29 G HN 0.054 nan 8.290 nan 0.000 0.538 30 S N 0.250 115.980 115.700 0.051 0.000 2.554 30 S HA 0.255 4.725 4.470 -0.000 0.000 0.226 30 S C 0.197 174.811 174.600 0.023 0.000 0.980 30 S CA 0.046 58.268 58.200 0.036 0.000 0.939 30 S CB 0.268 63.483 63.200 0.025 0.000 0.832 30 S HN 0.600 nan 8.310 nan 0.000 0.486 31 D N 3.388 123.802 120.400 0.024 0.000 2.302 31 D HA 0.254 4.894 4.640 -0.000 0.000 0.248 31 D C 0.697 176.997 176.300 -0.000 0.000 1.094 31 D CA 0.300 54.302 54.000 0.004 0.000 0.897 31 D CB 1.357 42.156 40.800 -0.001 0.000 1.200 31 D HN 0.287 nan 8.370 nan 0.000 0.429 32 T N -1.113 113.429 114.554 -0.021 0.000 2.862 32 T HA 0.174 4.524 4.350 -0.000 0.000 0.276 32 T C 1.246 175.917 174.700 -0.047 0.000 0.974 32 T CA -0.771 61.314 62.100 -0.025 0.000 0.966 32 T CB 0.892 69.743 68.868 -0.030 0.000 1.072 32 T HN 0.088 nan 8.240 nan 0.000 0.538 33 L N 1.083 122.290 121.223 -0.027 0.000 2.131 33 L HA 0.137 4.477 4.340 -0.000 0.000 0.210 33 L C 2.763 179.549 176.870 -0.139 0.000 1.092 33 L CA 2.115 56.949 54.840 -0.011 0.000 0.759 33 L CB -1.406 40.702 42.059 0.082 0.000 0.903 33 L HN 0.951 nan 8.230 nan 0.000 0.435 34 A N -1.127 121.610 122.820 -0.138 0.000 1.930 34 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 34 A C 1.971 179.418 177.584 -0.228 0.000 1.175 34 A CA 1.671 53.588 52.037 -0.200 0.000 0.627 34 A CB -0.574 18.355 19.000 -0.119 0.000 0.815 34 A HN 0.446 nan 8.150 nan 0.000 0.443 35 D N -0.096 120.205 120.400 -0.166 0.000 2.117 35 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 35 D C 2.088 178.274 176.300 -0.191 0.000 0.987 35 D CA 1.517 55.431 54.000 -0.144 0.000 0.829 35 D CB -0.449 40.297 40.800 -0.089 0.000 0.961 35 D HN 0.228 nan 8.370 nan 0.000 0.460 36 V N 1.034 120.808 119.914 -0.233 0.000 2.343 36 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 36 V C 2.465 178.306 176.094 -0.422 0.000 1.051 36 V CA 1.727 63.851 62.300 -0.293 0.000 1.036 36 V CB -0.494 31.111 31.823 -0.364 0.000 0.654 36 V HN 0.209 nan 8.190 nan 0.000 0.451 37 E N 0.509 120.230 120.200 -0.799 0.000 2.058 37 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 37 E C 2.231 178.563 176.600 -0.447 0.000 0.997 37 E CA 1.653 57.401 56.400 -1.086 0.000 0.801 37 E CB -0.292 28.638 29.700 -1.284 0.000 0.746 37 E HN 0.556 nan 8.360 nan 0.000 0.450 38 A N 0.890 123.520 122.820 -0.316 0.000 1.902 38 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 38 A C 2.230 179.741 177.584 -0.122 0.000 1.181 38 A CA 1.255 53.185 52.037 -0.178 0.000 0.623 38 A CB -0.695 18.222 19.000 -0.139 0.000 0.818 38 A HN 0.337 nan 8.150 nan 0.000 0.443 39 L N -0.820 120.333 121.223 -0.117 0.000 2.079 39 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 39 L C 2.700 179.559 176.870 -0.019 0.000 1.081 39 L CA 1.304 56.110 54.840 -0.057 0.000 0.752 39 L CB -0.695 41.333 42.059 -0.052 0.000 0.896 39 L HN 0.506 nan 8.230 nan 0.000 0.433 40 C N -1.273 118.013 119.300 -0.023 0.000 2.446 40 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 40 C C 2.816 177.832 174.990 0.044 0.000 1.275 40 C CA 0.282 59.333 59.018 0.054 0.000 1.727 40 C CB -0.458 27.364 27.740 0.136 0.000 2.010 40 C HN 0.330 nan 8.230 nan 0.000 0.486 41 V N 1.321 121.229 119.914 -0.010 0.000 2.287 41 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 41 V C 2.555 178.654 176.094 0.009 0.000 1.053 41 V CA 2.262 64.559 62.300 -0.006 0.000 1.027 41 V CB -0.672 31.123 31.823 -0.047 0.000 0.646 41 V HN 0.592 nan 8.190 nan 0.000 0.447 42 K N 0.127 120.526 120.400 -0.001 0.000 2.057 42 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 42 K C 2.169 178.790 176.600 0.035 0.000 1.049 42 K CA 1.529 57.820 56.287 0.007 0.000 0.931 42 K CB -0.311 32.186 32.500 -0.006 0.000 0.714 42 K HN 0.418 nan 8.250 nan 0.000 0.440 43 A N 0.949 123.807 122.820 0.063 0.000 1.898 43 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 43 A C 2.292 179.981 177.584 0.176 0.000 1.181 43 A CA 1.755 53.863 52.037 0.118 0.000 0.620 43 A CB -0.692 18.390 19.000 0.137 0.000 0.819 43 A HN 0.481 nan 8.150 nan 0.000 0.442 44 A N -0.306 122.599 122.820 0.141 0.000 1.929 44 A HA 0.271 4.591 4.320 -0.000 0.000 0.216 44 A C 2.428 180.089 177.584 0.129 0.000 1.176 44 A CA 1.694 53.827 52.037 0.159 0.000 0.628 44 A CB -0.827 18.235 19.000 0.104 0.000 0.816 44 A HN 0.989 nan 8.150 nan 0.000 0.444 45 A N -0.094 122.768 122.820 0.069 0.000 1.969 45 A HA 0.228 4.548 4.320 -0.000 0.000 0.218 45 A C 2.373 179.957 177.584 -0.001 0.000 1.169 45 A CA 1.661 53.717 52.037 0.031 0.000 0.635 45 A CB -0.803 18.203 19.000 0.011 0.000 0.810 45 A HN 1.014 nan 8.150 nan 0.000 0.445 46 A N -1.334 121.465 122.820 -0.034 0.000 2.070 46 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 46 A C 1.709 179.102 177.584 -0.319 0.000 1.159 46 A CA 1.332 53.270 52.037 -0.165 0.000 0.656 46 A CB -0.695 18.192 19.000 -0.188 0.000 0.800 46 A HN 0.677 nan 8.150 nan 0.000 0.453 47 H N -1.485 117.598 119.070 0.021 0.000 2.549 47 H HA 0.275 4.831 4.556 0.000 0.000 0.279 47 H C 1.462 176.799 175.328 0.016 0.000 1.018 47 H CA 0.451 56.512 56.048 0.020 0.000 1.175 47 H CB 0.107 29.885 29.762 0.027 0.000 1.485 47 H HN 0.602 nan 8.280 nan 0.000 0.543 48 G N 1.102 109.946 108.800 0.073 0.000 2.176 48 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 48 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 48 G C 0.634 175.568 174.900 0.056 0.000 1.024 48 G CA 0.297 45.426 45.100 0.047 0.000 0.755 48 G HN 0.698 nan 8.290 nan 0.000 0.507 49 G N -1.409 107.439 108.800 0.080 0.000 2.705 49 G HA2 0.993 4.953 3.960 -0.000 0.000 0.299 49 G HA3 0.993 4.953 3.960 -0.000 0.000 0.299 49 G C -0.037 174.892 174.900 0.048 0.000 1.315 49 G CA 0.522 45.660 45.100 0.064 0.000 1.045 49 G HN 1.404 nan 8.290 nan 0.000 0.517 50 T N -3.211 111.366 114.554 0.039 0.000 2.864 50 T HA 0.706 5.056 4.350 -0.000 0.000 0.299 50 T C -0.484 174.244 174.700 0.047 0.000 1.166 50 T CA -0.294 61.825 62.100 0.031 0.000 1.007 50 T CB 1.311 70.183 68.868 0.008 0.000 1.219 50 T HN 1.535 nan 8.240 nan 0.000 0.506 51 V N -1.784 118.163 119.914 0.055 0.000 3.074 51 V HA 0.886 5.006 4.120 -0.000 0.000 0.314 51 V C -1.577 174.573 176.094 0.093 0.000 1.117 51 V CA -0.859 61.497 62.300 0.093 0.000 1.014 51 V CB 2.088 33.989 31.823 0.130 0.000 1.057 51 V HN 1.034 nan 8.190 nan 0.000 0.438 52 D N 1.507 121.983 120.400 0.126 0.000 2.375 52 D HA 0.336 4.976 4.640 -0.000 0.000 0.259 52 D C -1.572 174.779 176.300 0.085 0.000 1.235 52 D CA -0.208 53.855 54.000 0.104 0.000 0.924 52 D CB 0.999 41.907 40.800 0.180 0.000 1.143 52 D HN 0.565 nan 8.370 nan 0.000 0.529 53 F N 3.790 123.701 119.950 -0.066 0.000 2.391 53 F HA 0.489 5.016 4.527 0.000 0.000 0.359 53 F C 0.046 175.771 175.800 -0.125 0.000 1.122 53 F CA -0.295 57.660 58.000 -0.074 0.000 1.120 53 F CB 0.466 39.428 39.000 -0.064 0.000 1.142 53 F HN 0.112 nan 8.300 nan 0.000 0.483 54 R N 4.171 124.492 120.500 -0.298 0.000 2.774 54 R HA 0.440 4.780 4.340 -0.000 0.000 0.272 54 R C -1.502 174.721 176.300 -0.128 0.000 1.000 54 R CA -1.185 54.764 56.100 -0.252 0.000 0.906 54 R CB 2.377 32.284 30.300 -0.655 0.000 1.227 54 R HN 0.493 nan 8.270 nan 0.000 0.468 55 Q N 1.224 121.095 119.800 0.118 0.000 2.421 55 Q HA 0.551 4.891 4.340 -0.000 0.000 0.280 55 Q C -1.732 174.490 176.000 0.369 0.000 1.085 55 Q CA -0.363 55.561 55.803 0.203 0.000 0.807 55 Q CB 2.823 31.628 28.738 0.113 0.000 1.405 55 Q HN 0.621 nan 8.270 nan 0.000 0.419 56 S N 1.915 117.756 115.700 0.234 0.000 2.537 56 S HA 0.441 4.911 4.470 -0.000 0.000 0.271 56 S C -0.801 173.797 174.600 -0.005 0.000 1.148 56 S CA -0.458 57.807 58.200 0.108 0.000 0.868 56 S CB 0.928 64.070 63.200 -0.098 0.000 1.115 56 S HN 0.673 nan 8.310 nan 0.000 0.461 57 N N 1.656 120.271 118.700 -0.141 0.000 2.280 57 N HA 0.148 4.888 4.740 -0.000 0.000 0.192 57 N C -0.650 174.712 175.510 -0.247 0.000 1.109 57 N CA 0.268 53.182 53.050 -0.227 0.000 0.855 57 N CB 0.021 38.298 38.487 -0.350 0.000 0.974 57 N HN 0.585 nan 8.380 nan 0.000 0.482 58 H N 0.397 119.497 119.070 0.050 0.000 2.519 58 H HA 0.105 4.661 4.556 -0.000 0.000 0.316 58 H C 0.955 176.203 175.328 -0.133 0.000 1.065 58 H CA -0.181 55.848 56.048 -0.032 0.000 1.264 58 H CB 2.099 31.781 29.762 -0.133 0.000 1.413 58 H HN 0.217 nan 8.280 nan 0.000 0.465 59 E N 3.245 123.322 120.200 -0.204 0.000 2.051 59 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 59 E C 1.992 178.395 176.600 -0.330 0.000 0.991 59 E CA 1.228 57.308 56.400 -0.533 0.000 0.799 59 E CB -0.142 29.060 29.700 -0.831 0.000 0.748 59 E HN 0.884 nan 8.360 nan 0.000 0.449 60 G N 0.689 109.341 108.800 -0.248 0.000 2.422 60 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 60 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 60 G C 1.439 176.146 174.900 -0.323 0.000 1.146 60 G CA 0.867 45.822 45.100 -0.241 0.000 0.769 60 G HN 0.400 nan 8.290 nan 0.000 0.547 61 E N -0.037 119.940 120.200 -0.371 0.000 2.077 61 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 61 E C 2.526 178.588 176.600 -0.896 0.000 0.989 61 E CA 0.522 56.519 56.400 -0.671 0.000 0.800 61 E CB -0.189 29.088 29.700 -0.706 0.000 0.746 61 E HN 0.451 nan 8.360 nan 0.000 0.452 62 L N 0.192 121.069 121.223 -0.576 0.000 2.042 62 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 62 L C 2.525 179.249 176.870 -0.243 0.000 1.076 62 L CA 0.842 55.500 54.840 -0.303 0.000 0.749 62 L CB -0.466 41.513 42.059 -0.134 0.000 0.893 62 L HN 0.104 nan 8.230 nan 0.000 0.432 63 V N -0.218 119.509 119.914 -0.312 0.000 2.287 63 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 63 V C 2.148 177.903 176.094 -0.566 0.000 1.053 63 V CA 2.082 64.150 62.300 -0.387 0.000 1.027 63 V CB -0.525 31.086 31.823 -0.354 0.000 0.646 63 V HN 0.441 nan 8.190 nan 0.000 0.447 64 D N -1.211 118.916 120.400 -0.454 0.000 2.144 64 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 64 D C 1.940 178.227 176.300 -0.022 0.000 0.984 64 D CA 1.049 54.872 54.000 -0.295 0.000 0.834 64 D CB -0.214 40.455 40.800 -0.217 0.000 0.955 64 D HN 0.534 nan 8.370 nan 0.000 0.465 65 W N 0.851 122.062 121.300 -0.148 0.000 2.388 65 W HA 0.095 4.755 4.660 0.000 0.000 0.294 65 W C 2.270 178.711 176.519 -0.130 0.000 1.212 65 W CA -0.138 57.138 57.345 -0.115 0.000 1.271 65 W CB -1.088 28.311 29.460 -0.102 0.000 1.126 65 W HN 0.022 nan 8.180 nan 0.000 0.535 66 I N -0.687 119.920 120.570 0.062 0.000 2.286 66 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 66 I C 2.285 178.472 176.117 0.116 0.000 1.115 66 I CA 1.515 62.835 61.300 0.034 0.000 1.392 66 I CB -0.656 37.342 38.000 -0.004 0.000 1.065 66 I HN 0.048 nan 8.210 nan 0.000 0.418 67 H N -0.228 118.864 119.070 0.036 0.000 2.353 67 H HA -0.214 4.342 4.556 -0.000 0.000 0.300 67 H C 2.206 177.560 175.328 0.044 0.000 1.090 67 H CA 1.316 57.383 56.048 0.032 0.000 1.327 67 H CB 0.039 29.817 29.762 0.027 0.000 1.383 67 H HN 0.397 nan 8.280 nan 0.000 0.508 68 E N 1.070 121.379 120.200 0.182 0.000 2.051 68 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 68 E C 2.458 179.114 176.600 0.093 0.000 0.991 68 E CA 0.804 57.282 56.400 0.131 0.000 0.799 68 E CB -0.050 29.724 29.700 0.125 0.000 0.748 68 E HN 0.446 nan 8.360 nan 0.000 0.449 69 A N 1.693 124.493 122.820 -0.033 0.000 1.933 69 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 69 A C 2.193 179.826 177.584 0.083 0.000 1.175 69 A CA 1.665 53.648 52.037 -0.090 0.000 0.628 69 A CB -0.674 18.200 19.000 -0.210 0.000 0.814 69 A HN 0.300 nan 8.150 nan 0.000 0.444 70 R N -0.268 120.280 120.500 0.080 0.000 2.119 70 R HA -0.153 4.187 4.340 -0.000 0.000 0.246 70 R C 1.636 177.983 176.300 0.078 0.000 1.146 70 R CA 2.104 58.250 56.100 0.077 0.000 0.962 70 R CB -0.368 29.978 30.300 0.076 0.000 0.863 70 R HN 0.535 nan 8.270 nan 0.000 0.442 71 L N -0.591 120.688 121.223 0.094 0.000 2.416 71 L HA 0.104 4.444 4.340 -0.000 0.000 0.216 71 L C 1.316 178.247 176.870 0.101 0.000 1.098 71 L CA 0.394 55.283 54.840 0.083 0.000 0.840 71 L CB -0.009 42.094 42.059 0.075 0.000 0.981 71 L HN 0.214 nan 8.230 nan 0.000 0.462 72 N N -2.090 116.715 118.700 0.175 0.000 2.193 72 N HA 0.106 4.846 4.740 -0.000 0.000 0.210 72 N C -0.249 175.294 175.510 0.056 0.000 1.215 72 N CA 0.082 53.213 53.050 0.135 0.000 0.901 72 N CB 0.950 39.548 38.487 0.185 0.000 1.060 72 N HN 0.277 nan 8.380 nan 0.000 0.508 73 H N -0.735 118.345 119.070 0.017 0.000 2.731 73 H HA 0.250 4.806 4.556 0.000 0.000 0.368 73 H C 1.054 176.391 175.328 0.015 0.000 1.168 73 H CA -1.058 54.998 56.048 0.014 0.000 1.181 73 H CB 1.376 31.145 29.762 0.012 0.000 1.743 73 H HN 0.054 nan 8.280 nan 0.000 0.547 74 C N -0.423 118.951 119.300 0.122 0.000 2.696 74 C HA 0.713 5.173 4.460 -0.000 0.000 0.264 74 C C 0.978 176.008 174.990 0.068 0.000 1.288 74 C CA 0.434 59.494 59.018 0.070 0.000 1.717 74 C CB -1.208 26.556 27.740 0.040 0.000 1.893 74 C HN 0.957 nan 8.230 nan 0.000 0.577 75 G N -0.221 108.633 108.800 0.089 0.000 2.313 75 G HA2 0.475 4.435 3.960 -0.000 0.000 0.296 75 G HA3 0.475 4.435 3.960 -0.000 0.000 0.296 75 G C -1.955 172.975 174.900 0.051 0.000 1.356 75 G CA -0.688 44.445 45.100 0.055 0.000 0.833 75 G HN 0.262 nan 8.290 nan 0.000 0.552 76 I N 0.248 120.834 120.570 0.026 0.000 2.499 76 I HA 0.443 4.613 4.170 -0.000 0.000 0.288 76 I C -0.508 175.611 176.117 0.004 0.000 1.048 76 I CA -1.092 60.213 61.300 0.009 0.000 1.062 76 I CB 2.390 40.388 38.000 -0.004 0.000 1.238 76 I HN 0.259 nan 8.210 nan 0.000 0.426 77 V N 7.337 127.254 119.914 0.006 0.000 2.328 77 V HA 0.461 4.581 4.120 -0.000 0.000 0.278 77 V C -0.222 175.855 176.094 -0.029 0.000 1.021 77 V CA -0.448 61.850 62.300 -0.003 0.000 0.838 77 V CB 1.679 33.530 31.823 0.047 0.000 0.999 77 V HN 0.509 nan 8.190 nan 0.000 0.447 78 I N 4.502 125.030 120.570 -0.071 0.000 2.545 78 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 78 I C -0.691 175.339 176.117 -0.146 0.000 1.040 78 I CA -0.518 60.739 61.300 -0.072 0.000 1.068 78 I CB 2.066 40.039 38.000 -0.045 0.000 1.251 78 I HN 0.579 nan 8.210 nan 0.000 0.424 79 N N 8.839 127.470 118.700 -0.115 0.000 2.707 79 N HA 0.422 5.162 4.740 -0.000 0.000 0.235 79 N C -2.232 173.252 175.510 -0.043 0.000 1.028 79 N CA -2.518 50.445 53.050 -0.145 0.000 0.906 79 N CB 1.368 39.802 38.487 -0.089 0.000 1.131 79 N HN 0.310 nan 8.380 nan 0.000 0.509 80 P HA 0.009 nan 4.420 nan 0.000 0.225 80 P C 0.552 177.865 177.300 0.022 0.000 1.148 80 P CA 1.009 64.127 63.100 0.030 0.000 0.779 80 P CB 0.177 31.903 31.700 0.045 0.000 0.780 81 A N 0.243 123.073 122.820 0.017 0.000 5.479 81 A HA -0.277 4.043 4.320 -0.000 0.000 0.301 81 A C 1.977 179.526 177.584 -0.058 0.000 1.961 81 A CA 1.708 53.740 52.037 -0.009 0.000 0.716 81 A CB -2.214 16.735 19.000 -0.085 0.000 1.266 81 A HN 0.319 nan 8.150 nan 0.000 0.372 82 A N -2.292 120.459 122.820 -0.116 0.000 2.019 82 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 82 A C 1.804 179.382 177.584 -0.010 0.000 1.164 82 A CA 2.235 54.260 52.037 -0.020 0.000 0.644 82 A CB -0.809 18.112 19.000 -0.132 0.000 0.805 82 A HN 0.989 nan 8.150 nan 0.000 0.449 83 Y N -0.050 120.250 120.300 0.000 0.000 2.483 83 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 83 Y C 2.876 178.759 175.900 -0.027 0.000 1.143 83 Y CA 0.419 58.518 58.100 -0.002 0.000 1.289 83 Y CB -0.124 38.325 38.460 -0.018 0.000 0.983 83 Y HN 0.308 nan 8.280 nan 0.000 0.556 84 S N -0.671 115.005 115.700 -0.040 0.000 2.374 84 S HA -0.209 4.261 4.470 -0.000 0.000 0.227 84 S C 1.458 175.984 174.600 -0.124 0.000 1.037 84 S CA 1.381 59.489 58.200 -0.153 0.000 1.024 84 S CB -0.323 62.612 63.200 -0.441 0.000 0.861 84 S HN 0.564 nan 8.310 nan 0.000 0.456 85 H N 0.153 119.349 119.070 0.210 0.000 2.512 85 H HA 0.117 4.673 4.556 -0.000 0.000 0.279 85 H C 2.299 177.855 175.328 0.380 0.000 0.999 85 H CA 1.634 57.823 56.048 0.236 0.000 1.283 85 H CB -0.383 29.514 29.762 0.224 0.000 1.421 85 H HN 0.616 nan 8.280 nan 0.000 0.554 86 T N -3.526 111.286 114.554 0.430 0.000 2.955 86 T HA 0.108 4.458 4.350 -0.000 0.000 0.251 86 T C 1.127 175.939 174.700 0.188 0.000 1.002 86 T CA -0.134 62.187 62.100 0.369 0.000 0.970 86 T CB -0.056 68.980 68.868 0.280 0.000 1.091 86 T HN 0.020 nan 8.240 nan 0.000 0.495 87 S N 1.815 117.590 115.700 0.126 0.000 2.955 87 S HA 0.397 4.867 4.470 -0.000 0.000 0.294 87 S C 1.256 175.715 174.600 -0.234 0.000 1.198 87 S CA -0.539 57.615 58.200 -0.076 0.000 1.008 87 S CB -0.190 62.965 63.200 -0.076 0.000 1.279 87 S HN 0.297 nan 8.310 nan 0.000 0.508 88 V N 4.660 124.285 119.914 -0.481 0.000 2.490 88 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 88 V C 2.686 178.650 176.094 -0.216 0.000 1.061 88 V CA 2.189 64.207 62.300 -0.470 0.000 1.064 88 V CB -1.136 30.416 31.823 -0.452 0.000 0.670 88 V HN 0.857 nan 8.190 nan 0.000 0.461 89 A N -0.050 122.661 122.820 -0.182 0.000 1.902 89 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 89 A C 2.190 179.708 177.584 -0.110 0.000 1.181 89 A CA 1.849 53.806 52.037 -0.134 0.000 0.623 89 A CB -0.489 18.417 19.000 -0.157 0.000 0.818 89 A HN 0.506 nan 8.150 nan 0.000 0.443 90 I N -0.784 119.714 120.570 -0.120 0.000 2.252 90 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 90 I C 2.420 178.521 176.117 -0.027 0.000 1.102 90 I CA 1.046 62.300 61.300 -0.076 0.000 1.385 90 I CB -0.265 37.698 38.000 -0.063 0.000 1.064 90 I HN 0.421 nan 8.210 nan 0.000 0.414 91 L N 1.014 122.228 121.223 -0.015 0.000 1.990 91 L HA -0.285 4.055 4.340 -0.000 0.000 0.213 91 L C 1.996 178.875 176.870 0.016 0.000 1.072 91 L CA 2.113 56.966 54.840 0.022 0.000 0.755 91 L CB -0.928 41.160 42.059 0.049 0.000 0.889 91 L HN 0.189 nan 8.230 nan 0.000 0.432 92 D N -0.156 120.241 120.400 -0.004 0.000 2.149 92 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 92 D C 2.177 178.502 176.300 0.041 0.000 0.990 92 D CA 1.578 55.584 54.000 0.010 0.000 0.839 92 D CB -0.228 40.568 40.800 -0.007 0.000 0.948 92 D HN 0.549 nan 8.370 nan 0.000 0.460 93 A N 0.791 123.641 122.820 0.050 0.000 1.877 93 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 93 A C 2.436 180.076 177.584 0.093 0.000 1.186 93 A CA 1.067 53.174 52.037 0.117 0.000 0.620 93 A CB -0.882 18.129 19.000 0.019 0.000 0.822 93 A HN 0.228 nan 8.150 nan 0.000 0.443 94 L N -0.423 120.830 121.223 0.050 0.000 2.079 94 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 94 L C 2.247 179.142 176.870 0.042 0.000 1.081 94 L CA 1.810 56.675 54.840 0.043 0.000 0.752 94 L CB -0.766 41.311 42.059 0.029 0.000 0.896 94 L HN 0.489 nan 8.230 nan 0.000 0.433 95 N N -0.848 117.876 118.700 0.039 0.000 2.364 95 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 95 N C 1.720 177.245 175.510 0.026 0.000 1.022 95 N CA 1.410 54.479 53.050 0.032 0.000 0.883 95 N CB -0.016 38.489 38.487 0.029 0.000 0.965 95 N HN 0.488 nan 8.380 nan 0.000 0.438 96 T N -2.225 112.347 114.554 0.031 0.000 3.035 96 T HA -0.011 4.339 4.350 -0.000 0.000 0.268 96 T C 1.029 175.739 174.700 0.016 0.000 1.109 96 T CA 0.367 62.474 62.100 0.012 0.000 1.119 96 T CB -0.490 68.374 68.868 -0.006 0.000 0.900 96 T HN 0.105 nan 8.240 nan 0.000 0.503 97 C N 3.556 122.875 119.300 0.031 0.000 2.484 97 C HA 0.345 4.805 4.460 -0.000 0.000 0.494 97 C C 0.518 175.522 174.990 0.024 0.000 1.052 97 C CA -1.573 57.464 59.018 0.032 0.000 1.307 97 C CB -2.190 25.575 27.740 0.041 0.000 1.464 97 C HN 0.467 nan 8.230 nan 0.000 0.564 98 D N 1.272 121.683 120.400 0.018 0.000 2.455 98 D HA 0.289 4.928 4.640 -0.000 0.000 0.265 98 D C 1.423 177.733 176.300 0.017 0.000 1.284 98 D CA 2.016 56.025 54.000 0.015 0.000 0.944 98 D CB 0.039 40.845 40.800 0.010 0.000 1.121 98 D HN 0.856 nan 8.370 nan 0.000 0.525 99 G N 3.074 111.884 108.800 0.017 0.000 2.205 99 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.261 99 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.261 99 G C 0.351 175.262 174.900 0.018 0.000 0.980 99 G CA 0.308 45.417 45.100 0.016 0.000 0.632 99 G HN 0.601 nan 8.290 nan 0.000 0.533 100 L N 2.833 124.069 121.223 0.023 0.000 2.410 100 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 100 L C -1.656 175.227 176.870 0.022 0.000 1.144 100 L CA -1.915 52.941 54.840 0.026 0.000 0.863 100 L CB 0.251 42.330 42.059 0.033 0.000 1.140 100 L HN -0.040 nan 8.230 nan 0.000 0.463 101 P HA 0.131 nan 4.420 nan 0.000 0.267 101 P C -1.311 175.997 177.300 0.013 0.000 1.205 101 P CA 0.047 63.155 63.100 0.014 0.000 0.765 101 P CB 0.703 32.410 31.700 0.010 0.000 0.828 102 V N 4.526 124.445 119.914 0.008 0.000 2.623 102 V HA 0.328 4.448 4.120 -0.000 0.000 0.304 102 V C -0.247 175.843 176.094 -0.007 0.000 1.054 102 V CA -0.640 61.661 62.300 0.002 0.000 0.882 102 V CB 2.502 34.327 31.823 0.004 0.000 1.002 102 V HN 0.189 nan 8.190 nan 0.000 0.424 103 V N 3.687 123.591 119.914 -0.017 0.000 2.444 103 V HA 0.465 4.585 4.120 -0.000 0.000 0.294 103 V C -0.125 175.927 176.094 -0.070 0.000 1.022 103 V CA -0.615 61.667 62.300 -0.030 0.000 0.850 103 V CB 1.834 33.648 31.823 -0.015 0.000 0.992 103 V HN 0.960 nan 8.190 nan 0.000 0.426 104 E N 3.625 123.767 120.200 -0.097 0.000 2.197 104 E HA 0.621 4.971 4.350 -0.000 0.000 0.281 104 E C -1.510 174.923 176.600 -0.279 0.000 0.995 104 E CA -0.415 55.876 56.400 -0.182 0.000 0.808 104 E CB 1.797 31.397 29.700 -0.166 0.000 1.093 104 E HN 0.495 nan 8.360 nan 0.000 0.394 105 V N 5.376 125.038 119.914 -0.420 0.000 2.540 105 V HA 0.303 4.423 4.120 -0.000 0.000 0.302 105 V C -0.725 175.021 176.094 -0.580 0.000 1.035 105 V CA -0.839 61.180 62.300 -0.468 0.000 0.873 105 V CB 1.632 33.083 31.823 -0.620 0.000 0.992 105 V HN 0.695 nan 8.190 nan 0.000 0.428 106 H N 4.690 123.697 119.070 -0.105 0.000 2.489 106 H HA 0.491 5.047 4.556 0.000 0.000 0.343 106 H C 0.741 176.068 175.328 -0.003 0.000 1.086 106 H CA -0.557 55.469 56.048 -0.037 0.000 1.198 106 H CB 2.566 32.330 29.762 0.003 0.000 1.490 106 H HN 0.493 nan 8.280 nan 0.000 0.504 107 I N 1.303 121.982 120.570 0.181 0.000 2.202 107 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 107 I C 1.331 177.547 176.117 0.165 0.000 1.091 107 I CA 0.973 62.388 61.300 0.191 0.000 1.368 107 I CB 0.110 38.293 38.000 0.305 0.000 1.058 107 I HN 0.427 nan 8.210 nan 0.000 0.410 108 S N 0.832 116.638 115.700 0.177 0.000 2.632 108 S HA 0.151 4.621 4.470 -0.000 0.000 0.271 108 S C 0.133 174.756 174.600 0.037 0.000 1.260 108 S CA -0.736 57.489 58.200 0.041 0.000 1.010 108 S CB 1.196 64.340 63.200 -0.094 0.000 0.965 108 S HN 0.206 nan 8.310 nan 0.000 0.534 109 N N 1.568 120.264 118.700 -0.007 0.000 2.555 109 N HA 0.120 4.860 4.740 -0.000 0.000 0.244 109 N C 1.156 176.605 175.510 -0.102 0.000 1.114 109 N CA -0.752 52.295 53.050 -0.004 0.000 0.963 109 N CB -0.444 38.057 38.487 0.022 0.000 1.276 109 N HN 0.778 nan 8.380 nan 0.000 0.510 110 I N 0.295 120.737 120.570 -0.214 0.000 2.423 110 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 110 I C 1.238 177.140 176.117 -0.358 0.000 1.151 110 I CA 1.131 62.237 61.300 -0.322 0.000 1.421 110 I CB -0.399 37.336 38.000 -0.441 0.000 1.079 110 I HN 0.346 nan 8.210 nan 0.000 0.431 111 H N 1.588 120.578 119.070 -0.135 0.000 2.518 111 H HA -0.074 4.482 4.556 -0.000 0.000 0.289 111 H C 1.530 176.703 175.328 -0.259 0.000 1.051 111 H CA 1.368 57.224 56.048 -0.320 0.000 1.280 111 H CB -0.233 29.385 29.762 -0.240 0.000 1.380 111 H HN 0.677 nan 8.280 nan 0.000 0.566 112 Q N 0.106 119.874 119.800 -0.053 0.000 2.319 112 Q HA 0.143 4.483 4.340 -0.000 0.000 0.202 112 Q C 0.794 176.790 176.000 -0.006 0.000 0.896 112 Q CA -0.086 55.706 55.803 -0.018 0.000 0.942 112 Q CB 1.033 29.755 28.738 -0.026 0.000 1.083 112 Q HN 0.341 nan 8.270 nan 0.000 0.510 113 R N 0.493 120.989 120.500 -0.007 0.000 2.751 113 R HA 0.264 4.604 4.340 -0.000 0.000 0.217 113 R C -0.288 175.932 176.300 -0.133 0.000 1.436 113 R CA -0.824 55.218 56.100 -0.097 0.000 1.006 113 R CB 0.397 30.585 30.300 -0.186 0.000 2.065 113 R HN -0.035 nan 8.270 nan 0.000 0.525 114 E N 1.500 121.482 120.200 -0.364 0.000 2.398 114 E HA 0.021 4.371 4.350 -0.000 0.000 0.263 114 E C -1.885 174.245 176.600 -0.783 0.000 1.046 114 E CA -1.207 54.890 56.400 -0.505 0.000 0.908 114 E CB 0.153 29.431 29.700 -0.703 0.000 0.963 114 E HN 0.238 nan 8.360 nan 0.000 0.431 115 P HA -0.173 nan 4.420 nan 0.000 0.219 115 P C 0.816 177.755 177.300 -0.603 0.000 1.146 115 P CA 1.018 63.546 63.100 -0.953 0.000 0.808 115 P CB -0.046 31.412 31.700 -0.404 0.000 0.779 116 F N -0.533 119.205 119.950 -0.353 0.000 2.365 116 F HA -0.011 4.516 4.527 -0.000 0.000 0.300 116 F C 1.578 177.127 175.800 -0.420 0.000 1.090 116 F CA 0.790 58.630 58.000 -0.267 0.000 1.408 116 F CB -1.246 37.645 39.000 -0.182 0.000 1.060 116 F HN -0.226 nan 8.300 nan 0.000 0.534 117 R N -0.304 119.693 120.500 -0.839 0.000 2.310 117 R HA 0.090 4.430 4.340 -0.000 0.000 0.202 117 R C 1.312 177.433 176.300 -0.299 0.000 0.933 117 R CA 0.469 56.015 56.100 -0.923 0.000 1.054 117 R CB -0.662 29.192 30.300 -0.743 0.000 0.985 117 R HN 0.559 nan 8.270 nan 0.000 0.489 118 H N -1.177 117.749 119.070 -0.240 0.000 2.470 118 H HA 0.009 4.565 4.556 0.000 0.000 0.289 118 H C 0.630 175.985 175.328 0.045 0.000 1.033 118 H CA 0.232 56.226 56.048 -0.091 0.000 1.331 118 H CB 0.311 30.070 29.762 -0.004 0.000 1.414 118 H HN 0.127 nan 8.280 nan 0.000 0.545 119 H N 0.676 119.816 119.070 0.116 0.000 2.463 119 H HA 0.294 4.851 4.556 0.001 0.000 0.332 119 H C -0.894 174.524 175.328 0.151 0.000 1.127 119 H CA -0.281 55.816 56.048 0.082 0.000 1.238 119 H CB 1.799 31.549 29.762 -0.021 0.000 1.478 119 H HN 0.069 nan 8.280 nan 0.000 0.499 120 S N 4.249 119.545 115.700 -0.674 0.000 2.594 120 S HA 0.188 4.658 4.470 -0.000 0.000 0.296 120 S C 0.203 174.385 174.600 -0.697 0.000 1.124 120 S CA -0.659 57.250 58.200 -0.484 0.000 1.011 120 S CB 0.640 63.768 63.200 -0.120 0.000 1.016 120 S HN 0.633 nan 8.310 nan 0.000 0.485 121 Y N 3.214 123.329 120.300 -0.308 0.000 2.128 121 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 121 Y C 2.506 178.380 175.900 -0.044 0.000 1.154 121 Y CA 1.810 59.870 58.100 -0.067 0.000 1.149 121 Y CB -0.394 38.102 38.460 0.059 0.000 0.976 121 Y HN 0.588 nan 8.280 nan 0.000 0.505 122 V N -0.014 119.964 119.914 0.107 0.000 2.453 122 V HA -0.339 3.781 4.120 -0.000 0.000 0.252 122 V C 2.384 178.499 176.094 0.036 0.000 1.068 122 V CA 2.072 64.409 62.300 0.062 0.000 1.070 122 V CB -1.094 30.750 31.823 0.034 0.000 0.664 122 V HN 0.614 nan 8.190 nan 0.000 0.461 123 S N 0.231 115.939 115.700 0.013 0.000 2.442 123 S HA -0.236 4.234 4.470 -0.000 0.000 0.236 123 S C 1.735 176.353 174.600 0.030 0.000 1.007 123 S CA 1.146 59.357 58.200 0.018 0.000 0.965 123 S CB -0.337 62.873 63.200 0.017 0.000 0.773 123 S HN 0.692 nan 8.310 nan 0.000 0.504 124 Q N 0.450 120.278 119.800 0.048 0.000 2.432 124 Q HA 0.194 4.534 4.340 -0.000 0.000 0.205 124 Q C 1.945 177.978 176.000 0.055 0.000 0.945 124 Q CA 0.762 56.603 55.803 0.064 0.000 0.924 124 Q CB -0.314 28.484 28.738 0.100 0.000 1.016 124 Q HN 0.626 nan 8.270 nan 0.000 0.503 125 R N 0.971 121.501 120.500 0.050 0.000 2.221 125 R HA 0.291 4.631 4.340 -0.000 0.000 0.195 125 R C 0.202 176.517 176.300 0.026 0.000 0.956 125 R CA 0.664 56.788 56.100 0.040 0.000 1.064 125 R CB -0.143 30.181 30.300 0.041 0.000 1.049 125 R HN 0.063 nan 8.270 nan 0.000 0.534 126 A N 1.117 123.949 122.820 0.021 0.000 2.466 126 A HA 0.082 4.402 4.320 -0.000 0.000 0.238 126 A C 0.238 177.828 177.584 0.010 0.000 1.074 126 A CA 0.287 52.329 52.037 0.008 0.000 0.774 126 A CB 0.155 19.153 19.000 -0.004 0.000 1.015 126 A HN 0.453 nan 8.150 nan 0.000 0.498 127 D N 1.094 121.497 120.400 0.006 0.000 2.123 127 D HA 0.053 4.693 4.640 -0.000 0.000 0.200 127 D C 0.963 177.265 176.300 0.003 0.000 0.976 127 D CA 1.843 55.846 54.000 0.006 0.000 0.831 127 D CB 0.104 40.907 40.800 0.004 0.000 0.974 127 D HN 0.665 nan 8.370 nan 0.000 0.469 128 G N -0.293 108.507 108.800 -0.000 0.000 2.563 128 G HA2 0.521 4.481 3.960 -0.000 0.000 0.302 128 G HA3 0.521 4.481 3.960 -0.000 0.000 0.302 128 G C -1.327 173.571 174.900 -0.004 0.000 1.301 128 G CA -0.356 44.743 45.100 -0.000 0.000 0.965 128 G HN -0.045 nan 8.290 nan 0.000 0.480 129 V N 0.590 120.508 119.914 0.006 0.000 2.668 129 V HA 0.550 4.670 4.120 -0.000 0.000 0.304 129 V C -0.656 175.458 176.094 0.033 0.000 1.071 129 V CA -0.717 61.588 62.300 0.009 0.000 0.894 129 V CB 1.794 33.647 31.823 0.049 0.000 1.008 129 V HN 0.628 nan 8.190 nan 0.000 0.425 130 V N 3.535 123.460 119.914 0.020 0.000 2.407 130 V HA 0.901 5.021 4.120 -0.000 0.000 0.291 130 V C 0.140 176.276 176.094 0.071 0.000 1.018 130 V CA -0.311 62.027 62.300 0.063 0.000 0.842 130 V CB 1.640 33.512 31.823 0.082 0.000 0.996 130 V HN 1.066 nan 8.190 nan 0.000 0.426 131 A N 3.092 125.992 122.820 0.134 0.000 2.414 131 A HA 0.808 5.128 4.320 -0.000 0.000 0.306 131 A C 0.801 178.464 177.584 0.132 0.000 1.054 131 A CA -0.060 52.075 52.037 0.164 0.000 0.724 131 A CB 1.582 20.722 19.000 0.233 0.000 1.267 131 A HN 2.060 nan 8.150 nan 0.000 0.418 132 G N -0.185 108.681 108.800 0.110 0.000 2.198 132 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 132 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 132 G C 0.493 175.443 174.900 0.083 0.000 1.025 132 G CA 0.476 45.626 45.100 0.082 0.000 0.769 132 G HN 1.255 nan 8.290 nan 0.000 0.507 133 C N 0.922 120.274 119.300 0.087 0.000 2.647 133 C HA 0.647 5.107 4.460 -0.000 0.000 0.296 133 C C 1.906 176.906 174.990 0.017 0.000 1.403 133 C CA 0.154 59.220 59.018 0.080 0.000 1.781 133 C CB -1.274 26.558 27.740 0.154 0.000 2.464 133 C HN 1.884 nan 8.230 nan 0.000 0.559 134 G N 1.470 110.299 108.800 0.048 0.000 2.598 134 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.269 134 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.269 134 G C 0.876 175.828 174.900 0.086 0.000 1.289 134 G CA 0.569 45.709 45.100 0.066 0.000 0.926 134 G HN 1.056 nan 8.290 nan 0.000 0.567 135 V N -2.107 117.875 119.914 0.113 0.000 2.759 135 V HA -0.047 4.073 4.120 -0.000 0.000 0.256 135 V C 2.491 178.650 176.094 0.107 0.000 1.080 135 V CA 2.858 65.277 62.300 0.198 0.000 1.101 135 V CB -0.627 31.262 31.823 0.109 0.000 0.698 135 V HN 0.845 nan 8.190 nan 0.000 0.477 136 Q N 1.328 121.089 119.800 -0.066 0.000 2.248 136 Q HA -0.144 4.196 4.340 -0.000 0.000 0.208 136 Q C 2.169 177.844 176.000 -0.542 0.000 0.984 136 Q CA 1.955 57.579 55.803 -0.298 0.000 0.875 136 Q CB -0.652 27.853 28.738 -0.388 0.000 0.910 136 Q HN 0.754 nan 8.270 nan 0.000 0.433 137 G N -0.689 107.915 108.800 -0.326 0.000 2.479 137 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 137 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 137 G C 0.723 175.537 174.900 -0.143 0.000 1.115 137 G CA 0.792 45.741 45.100 -0.252 0.000 0.757 137 G HN 0.409 nan 8.290 nan 0.000 0.560 138 Y N 0.291 120.536 120.300 -0.091 0.000 2.200 138 Y HA -0.058 4.492 4.550 0.000 0.000 0.290 138 Y C 2.974 178.872 175.900 -0.004 0.000 1.137 138 Y CA 0.833 58.926 58.100 -0.012 0.000 1.163 138 Y CB -0.379 38.104 38.460 0.037 0.000 0.988 138 Y HN 0.055 nan 8.280 nan 0.000 0.518 139 V N -0.335 119.631 119.914 0.086 0.000 2.407 139 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 139 V C 2.038 178.233 176.094 0.170 0.000 1.055 139 V CA 1.720 64.065 62.300 0.074 0.000 1.049 139 V CB -0.894 30.926 31.823 -0.005 0.000 0.662 139 V HN 0.413 nan 8.190 nan 0.000 0.455 140 F N 0.863 120.855 119.950 0.070 0.000 2.171 140 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 140 F C 2.497 178.307 175.800 0.017 0.000 1.090 140 F CA 0.758 58.779 58.000 0.036 0.000 1.293 140 F CB -0.715 38.298 39.000 0.021 0.000 1.013 140 F HN 0.307 nan 8.300 nan 0.000 0.486 141 G N 0.278 109.187 108.800 0.181 0.000 2.421 141 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 141 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 141 G C 1.689 176.637 174.900 0.079 0.000 1.171 141 G CA 1.028 46.183 45.100 0.092 0.000 0.775 141 G HN 0.189 nan 8.290 nan 0.000 0.543 142 V N 0.874 120.850 119.914 0.104 0.000 2.295 142 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 142 V C 2.733 178.839 176.094 0.020 0.000 1.049 142 V CA 2.305 64.652 62.300 0.080 0.000 1.024 142 V CB -0.576 31.317 31.823 0.117 0.000 0.648 142 V HN 0.486 nan 8.190 nan 0.000 0.447 143 E N -0.186 120.048 120.200 0.057 0.000 2.085 143 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 143 E C 2.410 178.972 176.600 -0.063 0.000 0.994 143 E CA 1.430 57.818 56.400 -0.021 0.000 0.801 143 E CB -0.231 29.534 29.700 0.109 0.000 0.743 143 E HN 0.282 nan 8.360 nan 0.000 0.453 144 R N 1.093 121.594 120.500 0.002 0.000 2.081 144 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 144 R C 2.059 178.339 176.300 -0.034 0.000 1.131 144 R CA 1.097 57.188 56.100 -0.016 0.000 0.960 144 R CB -0.422 29.883 30.300 0.007 0.000 0.856 144 R HN 0.143 nan 8.270 nan 0.000 0.436 145 I N 0.477 121.031 120.570 -0.026 0.000 2.286 145 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 145 I C 2.129 178.211 176.117 -0.057 0.000 1.115 145 I CA 1.476 62.762 61.300 -0.024 0.000 1.392 145 I CB -1.473 36.527 38.000 0.000 0.000 1.065 145 I HN 0.238 nan 8.210 nan 0.000 0.418 146 A N 0.833 123.576 122.820 -0.128 0.000 1.933 146 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 146 A C 2.569 180.062 177.584 -0.152 0.000 1.175 146 A CA 1.801 53.712 52.037 -0.209 0.000 0.628 146 A CB -0.653 17.985 19.000 -0.603 0.000 0.814 146 A HN 0.399 nan 8.150 nan 0.000 0.444 147 A N -0.401 122.343 122.820 -0.126 0.000 1.898 147 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 147 A C 2.141 179.705 177.584 -0.034 0.000 1.181 147 A CA 1.405 53.404 52.037 -0.063 0.000 0.620 147 A CB -0.490 18.482 19.000 -0.047 0.000 0.819 147 A HN 0.459 nan 8.150 nan 0.000 0.442 148 L N -1.123 120.082 121.223 -0.030 0.000 2.179 148 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 148 L C 3.027 179.892 176.870 -0.009 0.000 1.096 148 L CA 0.814 55.645 54.840 -0.015 0.000 0.779 148 L CB -0.441 41.612 42.059 -0.010 0.000 0.922 148 L HN 0.434 nan 8.230 nan 0.000 0.443 149 A N 0.343 123.155 122.820 -0.013 0.000 1.897 149 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 149 A C 1.664 179.248 177.584 0.001 0.000 1.181 149 A CA 0.977 53.012 52.037 -0.002 0.000 0.620 149 A CB -1.138 17.863 19.000 0.001 0.000 0.821 149 A HN 0.356 nan 8.150 nan 0.000 0.443 150 G N 0.000 108.798 108.800 -0.003 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.103 45.100 0.005 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925