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 1gu0_1_D DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD 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 0.000 176.306 176.300 0.009 0.000 0.893 2 R CA 0.000 56.106 56.100 0.010 0.000 0.921 2 R CB 0.000 30.308 30.300 0.013 0.000 0.687 3 S N 1.791 117.495 115.700 0.005 0.000 2.645 3 S HA 0.270 4.740 4.470 0.000 0.000 0.266 3 S C 1.007 175.611 174.600 0.005 0.000 1.258 3 S CA -0.712 57.492 58.200 0.007 0.000 0.990 3 S CB 0.958 64.163 63.200 0.008 0.000 0.967 3 S HN 0.528 nan 8.310 nan 0.000 0.556 4 L N 1.089 122.318 121.223 0.010 0.000 2.191 4 L HA 0.086 4.426 4.340 0.000 0.000 0.212 4 L C 2.576 179.455 176.870 0.014 0.000 1.103 4 L CA 2.071 56.920 54.840 0.015 0.000 0.769 4 L CB -1.015 41.058 42.059 0.024 0.000 0.908 4 L HN 0.964 nan 8.230 nan 0.000 0.438 5 A N -1.716 121.112 122.820 0.013 0.000 2.132 5 A HA -0.039 4.281 4.320 0.000 0.000 0.213 5 A C 2.007 179.589 177.584 -0.003 0.000 1.154 5 A CA 0.910 52.953 52.037 0.009 0.000 0.753 5 A CB -0.516 18.492 19.000 0.013 0.000 0.826 5 A HN 0.527 nan 8.150 nan 0.000 0.469 6 N N -0.505 118.191 118.700 -0.007 0.000 2.207 6 N HA 0.232 4.972 4.740 0.000 0.000 0.182 6 N C 0.451 175.939 175.510 -0.037 0.000 1.020 6 N CA 0.700 53.739 53.050 -0.017 0.000 0.858 6 N CB 0.050 38.529 38.487 -0.013 0.000 0.991 6 N HN 0.454 nan 8.380 nan 0.000 0.427 7 A N 0.429 123.222 122.820 -0.044 0.000 2.556 7 A HA 0.560 4.880 4.320 0.000 0.000 0.294 7 A C -2.713 174.819 177.584 -0.086 0.000 1.091 7 A CA -1.319 50.662 52.037 -0.093 0.000 0.704 7 A CB 1.306 20.242 19.000 -0.107 0.000 1.300 7 A HN -0.150 nan 8.150 nan 0.000 0.406 8 P HA 0.371 nan 4.420 nan 0.000 0.274 8 P C -0.631 176.690 177.300 0.036 0.000 1.246 8 P CA -0.045 63.017 63.100 -0.063 0.000 0.795 8 P CB 0.411 32.058 31.700 -0.089 0.000 1.006 9 I N 1.507 122.130 120.570 0.088 0.000 2.352 9 I HA 0.174 4.345 4.170 0.000 0.000 0.290 9 I C 0.887 177.110 176.117 0.176 0.000 1.036 9 I CA -0.659 60.715 61.300 0.123 0.000 1.336 9 I CB 0.604 38.656 38.000 0.086 0.000 1.407 9 I HN 0.256 nan 8.210 nan 0.000 0.497 10 M N 8.321 128.025 119.600 0.173 0.000 2.184 10 M HA 0.280 4.760 4.480 0.000 0.000 0.351 10 M C -0.737 175.554 176.300 -0.016 0.000 1.395 10 M CA 0.331 55.640 55.300 0.015 0.000 1.117 10 M CB 0.095 32.576 32.600 -0.198 0.000 1.708 10 M HN 0.265 nan 8.290 nan 0.000 0.468 11 I N 7.855 128.394 120.570 -0.052 0.000 2.359 11 I HA 0.310 4.480 4.170 0.000 0.000 0.284 11 I C -0.870 175.078 176.117 -0.282 0.000 1.018 11 I CA -0.313 60.926 61.300 -0.102 0.000 1.173 11 I CB 0.052 38.045 38.000 -0.012 0.000 1.326 11 I HN 0.678 nan 8.210 nan 0.000 0.462 12 L N 6.670 127.793 121.223 -0.166 0.000 2.329 12 L HA 0.523 4.863 4.340 0.000 0.000 0.279 12 L C -0.005 176.811 176.870 -0.090 0.000 1.014 12 L CA -0.481 54.292 54.840 -0.112 0.000 0.814 12 L CB 1.694 43.764 42.059 0.018 0.000 1.257 12 L HN 0.485 nan 8.230 nan 0.000 0.424 13 N N 1.799 120.459 118.700 -0.066 0.000 2.399 13 N HA 0.326 5.066 4.740 0.000 0.000 0.284 13 N C -0.034 175.507 175.510 0.051 0.000 1.025 13 N CA -0.272 52.770 53.050 -0.014 0.000 0.885 13 N CB 2.569 41.020 38.487 -0.061 0.000 1.339 13 N HN 0.774 nan 8.380 nan 0.000 0.487 14 G N 2.003 110.826 108.800 0.037 0.000 2.529 14 G HA2 0.180 4.140 3.960 0.000 0.000 0.277 14 G HA3 0.180 4.140 3.960 0.000 0.000 0.277 14 G C -2.388 172.496 174.900 -0.027 0.000 1.383 14 G CA -0.521 44.595 45.100 0.027 0.000 1.050 14 G HN 0.279 nan 8.290 nan 0.000 0.526 15 P HA 0.089 nan 4.420 nan 0.000 0.271 15 P C -0.060 177.166 177.300 -0.124 0.000 1.218 15 P CA -0.011 62.983 63.100 -0.175 0.000 0.780 15 P CB 0.855 32.320 31.700 -0.392 0.000 0.901 16 N N -0.027 118.619 118.700 -0.089 0.000 2.951 16 N HA -0.172 4.568 4.740 0.000 0.000 0.213 16 N C 1.077 176.565 175.510 -0.036 0.000 0.877 16 N CA 1.085 54.096 53.050 -0.066 0.000 1.042 16 N CB -1.752 36.687 38.487 -0.081 0.000 1.005 16 N HN 0.385 nan 8.380 nan 0.000 0.604 17 L N 2.085 123.301 121.223 -0.013 0.000 2.362 17 L HA -0.063 4.277 4.340 0.000 0.000 0.219 17 L C 2.111 179.001 176.870 0.034 0.000 1.134 17 L CA 1.234 56.087 54.840 0.022 0.000 0.807 17 L CB -0.454 41.638 42.059 0.056 0.000 0.927 17 L HN 0.355 nan 8.230 nan 0.000 0.447 18 N N 0.891 119.608 118.700 0.029 0.000 2.443 18 N HA -0.192 4.548 4.740 0.000 0.000 0.184 18 N C 1.377 176.897 175.510 0.017 0.000 1.037 18 N CA 1.215 54.287 53.050 0.037 0.000 0.896 18 N CB -0.189 38.320 38.487 0.037 0.000 0.959 18 N HN 0.438 nan 8.380 nan 0.000 0.442 19 L N 0.208 121.430 121.223 -0.002 0.000 2.667 19 L HA 0.282 4.622 4.340 0.000 0.000 0.232 19 L C 0.305 177.162 176.870 -0.021 0.000 1.138 19 L CA -0.678 54.152 54.840 -0.016 0.000 0.921 19 L CB -0.003 42.035 42.059 -0.036 0.000 1.180 19 L HN 0.020 nan 8.230 nan 0.000 0.487 20 L N 1.699 122.919 121.223 -0.006 0.000 2.640 20 L HA 0.050 4.390 4.340 0.000 0.000 0.280 20 L C 1.355 178.227 176.870 0.003 0.000 1.229 20 L CA 1.468 56.308 54.840 0.000 0.000 0.919 20 L CB 0.115 42.187 42.059 0.022 0.000 1.168 20 L HN 0.392 nan 8.230 nan 0.000 0.496 21 G N 3.137 111.945 108.800 0.012 0.000 2.155 21 G HA2 -0.328 3.633 3.960 0.000 0.000 0.257 21 G HA3 -0.328 3.633 3.960 0.000 0.000 0.257 21 G C 0.647 175.561 174.900 0.024 0.000 0.983 21 G CA 0.699 45.818 45.100 0.030 0.000 0.676 21 G HN 0.696 nan 8.290 nan 0.000 0.528 22 Q N -1.367 118.438 119.800 0.008 0.000 2.155 22 Q HA 0.324 4.664 4.340 0.000 0.000 0.220 22 Q C 2.097 178.102 176.000 0.009 0.000 0.819 22 Q CA -0.406 55.402 55.803 0.008 0.000 1.032 22 Q CB 0.708 29.446 28.738 -0.001 0.000 1.151 22 Q HN 0.560 nan 8.270 nan 0.000 0.487 23 R N 0.574 121.084 120.500 0.017 0.000 1.806 23 R HA 0.188 4.528 4.340 0.000 0.000 0.156 23 R C 0.631 176.985 176.300 0.090 0.000 1.954 23 R CA 1.015 57.130 56.100 0.025 0.000 1.548 23 R CB 0.143 30.409 30.300 -0.057 0.000 1.149 23 R HN 0.004 nan 8.270 nan 0.000 0.478 24 Q N 1.992 121.909 119.800 0.195 0.000 2.508 24 Q HA 0.320 4.660 4.340 0.000 0.000 0.247 24 Q C -2.545 173.547 176.000 0.153 0.000 1.047 24 Q CA -2.095 53.817 55.803 0.181 0.000 0.783 24 Q CB 1.006 29.881 28.738 0.229 0.000 1.172 24 Q HN 0.172 nan 8.270 nan 0.000 0.515 25 P HA 0.375 nan 4.420 nan 0.000 0.259 25 P C 0.513 177.833 177.300 0.034 0.000 1.635 25 P CA 1.574 64.711 63.100 0.062 0.000 1.199 25 P CB 0.339 32.064 31.700 0.042 0.000 1.850 26 E N 0.431 120.642 120.200 0.018 0.000 1.603 26 E HA 0.009 4.359 4.350 0.000 0.000 0.238 26 E C 1.308 177.863 176.600 -0.074 0.000 1.062 26 E CA 0.525 56.914 56.400 -0.018 0.000 1.490 26 E CB -1.236 28.456 29.700 -0.013 0.000 4.197 26 E HN 0.117 nan 8.360 nan 0.000 0.849 27 I N -0.114 120.370 120.570 -0.143 0.000 2.927 27 I HA 0.633 4.803 4.170 0.000 0.000 0.268 27 I C 1.427 177.221 176.117 -0.537 0.000 1.153 27 I CA 0.899 61.976 61.300 -0.373 0.000 1.459 27 I CB -0.321 37.359 38.000 -0.534 0.000 1.149 27 I HN 0.404 nan 8.210 nan 0.000 0.443 28 Y N 0.704 121.011 120.300 0.011 0.000 2.488 28 Y HA 0.690 5.240 4.550 0.000 0.000 0.325 28 Y C 1.277 177.184 175.900 0.012 0.000 1.204 28 Y CA -0.975 57.133 58.100 0.014 0.000 1.229 28 Y CB 0.552 39.021 38.460 0.015 0.000 1.274 28 Y HN 0.272 nan 8.280 nan 0.000 0.493 29 G N -0.290 108.615 108.800 0.174 0.000 2.527 29 G HA2 0.204 4.165 3.960 0.000 0.000 0.279 29 G HA3 0.204 4.165 3.960 0.000 0.000 0.279 29 G C 0.585 175.532 174.900 0.079 0.000 1.374 29 G CA 0.219 45.375 45.100 0.093 0.000 1.053 29 G HN 0.569 nan 8.290 nan 0.000 0.539 30 S N -1.424 114.304 115.700 0.046 0.000 2.687 30 S HA 0.166 4.636 4.470 0.000 0.000 0.247 30 S C 0.171 174.779 174.600 0.014 0.000 1.050 30 S CA -0.267 57.951 58.200 0.030 0.000 1.063 30 S CB -0.052 63.159 63.200 0.019 0.000 1.039 30 S HN 0.537 nan 8.310 nan 0.000 0.580 31 D N 2.962 123.368 120.400 0.010 0.000 2.372 31 D HA 0.214 4.854 4.640 0.000 0.000 0.243 31 D C 0.596 176.887 176.300 -0.014 0.000 1.121 31 D CA 0.554 54.547 54.000 -0.012 0.000 0.898 31 D CB 1.410 42.199 40.800 -0.019 0.000 1.202 31 D HN 0.457 nan 8.370 nan 0.000 0.428 32 T N -1.428 113.105 114.554 -0.036 0.000 2.937 32 T HA 0.211 4.561 4.350 0.000 0.000 0.283 32 T C 1.150 175.814 174.700 -0.060 0.000 1.012 32 T CA -0.851 61.229 62.100 -0.034 0.000 0.997 32 T CB 1.110 69.958 68.868 -0.034 0.000 1.136 32 T HN 0.059 nan 8.240 nan 0.000 0.551 33 L N 1.102 122.308 121.223 -0.029 0.000 2.187 33 L HA 0.081 4.421 4.340 0.000 0.000 0.213 33 L C 2.726 179.509 176.870 -0.145 0.000 1.100 33 L CA 2.202 57.034 54.840 -0.013 0.000 0.765 33 L CB -1.398 40.721 42.059 0.099 0.000 0.904 33 L HN 0.961 nan 8.230 nan 0.000 0.437 34 A N -1.313 121.428 122.820 -0.132 0.000 1.929 34 A HA -0.156 4.164 4.320 0.000 0.000 0.216 34 A C 1.974 179.420 177.584 -0.230 0.000 1.176 34 A CA 1.521 53.442 52.037 -0.193 0.000 0.628 34 A CB -0.485 18.446 19.000 -0.115 0.000 0.816 34 A HN 0.462 nan 8.150 nan 0.000 0.444 35 D N -0.046 120.252 120.400 -0.170 0.000 2.178 35 D HA -0.093 4.547 4.640 0.000 0.000 0.202 35 D C 2.020 178.194 176.300 -0.209 0.000 0.974 35 D CA 1.379 55.286 54.000 -0.155 0.000 0.841 35 D CB -0.197 40.543 40.800 -0.100 0.000 0.953 35 D HN 0.258 nan 8.370 nan 0.000 0.478 36 V N 1.271 121.022 119.914 -0.272 0.000 2.358 36 V HA -0.200 3.920 4.120 0.000 0.000 0.246 36 V C 2.503 178.310 176.094 -0.478 0.000 1.047 36 V CA 1.560 63.645 62.300 -0.358 0.000 1.035 36 V CB -0.449 31.093 31.823 -0.468 0.000 0.658 36 V HN 0.184 nan 8.190 nan 0.000 0.452 37 E N 0.561 120.282 120.200 -0.798 0.000 2.077 37 E HA -0.238 4.112 4.350 0.000 0.000 0.193 37 E C 2.207 178.540 176.600 -0.445 0.000 0.989 37 E CA 1.451 57.215 56.400 -1.060 0.000 0.800 37 E CB -0.230 28.680 29.700 -1.316 0.000 0.746 37 E HN 0.559 nan 8.360 nan 0.000 0.452 38 A N 1.055 123.684 122.820 -0.318 0.000 1.902 38 A HA -0.143 4.177 4.320 0.000 0.000 0.217 38 A C 2.217 179.724 177.584 -0.128 0.000 1.181 38 A CA 1.113 53.040 52.037 -0.183 0.000 0.623 38 A CB -0.659 18.254 19.000 -0.144 0.000 0.818 38 A HN 0.330 nan 8.150 nan 0.000 0.443 39 L N -0.748 120.395 121.223 -0.133 0.000 2.012 39 L HA -0.282 4.058 4.340 0.000 0.000 0.210 39 L C 2.791 179.638 176.870 -0.039 0.000 1.073 39 L CA 1.537 56.330 54.840 -0.079 0.000 0.748 39 L CB -0.700 41.307 42.059 -0.086 0.000 0.891 39 L HN 0.517 nan 8.230 nan 0.000 0.431 40 C N -1.199 118.073 119.300 -0.047 0.000 2.436 40 C HA -0.137 4.324 4.460 0.000 0.000 0.277 40 C C 2.804 177.811 174.990 0.028 0.000 1.241 40 C CA 0.426 59.464 59.018 0.034 0.000 1.721 40 C CB -0.593 27.212 27.740 0.109 0.000 2.043 40 C HN 0.343 nan 8.230 nan 0.000 0.472 41 V N 1.436 121.339 119.914 -0.020 0.000 2.282 41 V HA -0.294 3.826 4.120 0.000 0.000 0.249 41 V C 2.552 178.649 176.094 0.005 0.000 1.057 41 V CA 2.386 64.680 62.300 -0.010 0.000 1.032 41 V CB -0.723 31.072 31.823 -0.046 0.000 0.645 41 V HN 0.609 nan 8.190 nan 0.000 0.447 42 K N 0.162 120.558 120.400 -0.008 0.000 2.026 42 K HA -0.195 4.126 4.320 0.000 0.000 0.208 42 K C 2.203 178.823 176.600 0.033 0.000 1.048 42 K CA 1.701 57.989 56.287 0.003 0.000 0.929 42 K CB -0.381 32.112 32.500 -0.011 0.000 0.713 42 K HN 0.411 nan 8.250 nan 0.000 0.439 43 A N 0.976 123.829 122.820 0.055 0.000 1.902 43 A HA -0.106 4.214 4.320 0.000 0.000 0.217 43 A C 2.320 180.006 177.584 0.171 0.000 1.181 43 A CA 1.965 54.069 52.037 0.111 0.000 0.623 43 A CB -0.797 18.274 19.000 0.117 0.000 0.818 43 A HN 0.522 nan 8.150 nan 0.000 0.443 44 A N -0.415 122.481 122.820 0.126 0.000 1.968 44 A HA 0.278 4.598 4.320 0.000 0.000 0.217 44 A C 2.442 180.097 177.584 0.119 0.000 1.169 44 A CA 1.688 53.807 52.037 0.136 0.000 0.638 44 A CB -0.839 18.215 19.000 0.090 0.000 0.812 44 A HN 0.996 nan 8.150 nan 0.000 0.446 45 A N 0.114 122.975 122.820 0.068 0.000 1.933 45 A HA 0.162 4.482 4.320 0.000 0.000 0.218 45 A C 2.438 180.035 177.584 0.021 0.000 1.175 45 A CA 1.856 53.915 52.037 0.037 0.000 0.628 45 A CB -0.970 18.039 19.000 0.014 0.000 0.814 45 A HN 1.091 nan 8.150 nan 0.000 0.444 46 A N -1.431 121.393 122.820 0.007 0.000 2.084 46 A HA -0.199 4.121 4.320 0.000 0.000 0.221 46 A C 1.720 179.180 177.584 -0.207 0.000 1.161 46 A CA 1.550 53.528 52.037 -0.099 0.000 0.653 46 A CB -0.725 18.193 19.000 -0.137 0.000 0.802 46 A HN 0.703 nan 8.150 nan 0.000 0.457 47 H N -1.852 117.229 119.070 0.019 0.000 2.592 47 H HA 0.296 4.852 4.556 0.000 0.000 0.279 47 H C 1.406 176.743 175.328 0.014 0.000 1.089 47 H CA 0.389 56.448 56.048 0.019 0.000 1.150 47 H CB 0.138 29.916 29.762 0.025 0.000 1.575 47 H HN 0.614 nan 8.280 nan 0.000 0.547 48 G N 1.219 110.070 108.800 0.084 0.000 2.176 48 G HA2 -0.230 3.730 3.960 0.000 0.000 0.252 48 G HA3 -0.230 3.730 3.960 0.000 0.000 0.252 48 G C 0.582 175.515 174.900 0.056 0.000 1.024 48 G CA 0.319 45.451 45.100 0.054 0.000 0.755 48 G HN 0.687 nan 8.290 nan 0.000 0.507 49 G N -1.434 107.409 108.800 0.072 0.000 2.735 49 G HA2 0.974 4.935 3.960 0.000 0.000 0.301 49 G HA3 0.974 4.935 3.960 0.000 0.000 0.301 49 G C -0.057 174.868 174.900 0.041 0.000 1.279 49 G CA 0.479 45.611 45.100 0.052 0.000 1.019 49 G HN 1.277 nan 8.290 nan 0.000 0.497 50 T N -2.851 111.720 114.554 0.029 0.000 2.916 50 T HA 0.729 5.080 4.350 0.000 0.000 0.292 50 T C -0.385 174.340 174.700 0.042 0.000 1.064 50 T CA -0.490 61.626 62.100 0.026 0.000 1.011 50 T CB 1.434 70.305 68.868 0.006 0.000 1.152 50 T HN 1.480 nan 8.240 nan 0.000 0.510 51 V N -1.437 118.509 119.914 0.054 0.000 2.914 51 V HA 0.814 4.934 4.120 0.000 0.000 0.314 51 V C -1.504 174.647 176.094 0.096 0.000 1.084 51 V CA -0.848 61.507 62.300 0.091 0.000 0.963 51 V CB 1.941 33.840 31.823 0.128 0.000 1.025 51 V HN 1.013 nan 8.190 nan 0.000 0.432 52 D N 2.768 123.242 120.400 0.123 0.000 2.454 52 D HA 0.371 5.011 4.640 0.000 0.000 0.247 52 D C -1.536 174.808 176.300 0.074 0.000 1.129 52 D CA -0.279 53.780 54.000 0.098 0.000 0.877 52 D CB 1.284 42.181 40.800 0.161 0.000 1.082 52 D HN 0.572 nan 8.370 nan 0.000 0.537 53 F N 4.524 124.432 119.950 -0.069 0.000 2.388 53 F HA 0.491 5.019 4.527 0.000 0.000 0.358 53 F C -0.152 175.575 175.800 -0.121 0.000 1.122 53 F CA -0.437 57.520 58.000 -0.071 0.000 1.056 53 F CB 0.574 39.542 39.000 -0.052 0.000 1.155 53 F HN 0.188 nan 8.300 nan 0.000 0.461 54 R N 4.118 124.384 120.500 -0.391 0.000 2.808 54 R HA 0.529 4.869 4.340 0.000 0.000 0.272 54 R C -1.565 174.641 176.300 -0.156 0.000 0.995 54 R CA -1.259 54.650 56.100 -0.318 0.000 0.917 54 R CB 2.314 32.149 30.300 -0.776 0.000 1.217 54 R HN 0.490 nan 8.270 nan 0.000 0.471 55 Q N 1.459 121.343 119.800 0.140 0.000 2.309 55 Q HA 0.422 4.762 4.340 0.000 0.000 0.273 55 Q C -1.879 174.329 176.000 0.348 0.000 1.040 55 Q CA -0.246 55.685 55.803 0.213 0.000 0.834 55 Q CB 2.682 31.497 28.738 0.128 0.000 1.345 55 Q HN 0.680 nan 8.270 nan 0.000 0.414 56 S N 2.819 118.661 115.700 0.237 0.000 2.550 56 S HA 0.495 4.965 4.470 0.000 0.000 0.270 56 S C -0.412 174.205 174.600 0.029 0.000 1.145 56 S CA -0.475 57.795 58.200 0.118 0.000 0.852 56 S CB 1.043 64.178 63.200 -0.108 0.000 1.119 56 S HN 0.657 nan 8.310 nan 0.000 0.465 57 N N 1.504 120.163 118.700 -0.067 0.000 2.412 57 N HA 0.085 4.825 4.740 0.000 0.000 0.184 57 N C -0.478 174.914 175.510 -0.195 0.000 1.101 57 N CA 0.478 53.416 53.050 -0.186 0.000 0.881 57 N CB -0.095 38.211 38.487 -0.302 0.000 0.969 57 N HN 0.594 nan 8.380 nan 0.000 0.459 58 H N 0.734 119.824 119.070 0.033 0.000 2.556 58 H HA 0.088 4.644 4.556 0.000 0.000 0.310 58 H C 0.962 176.191 175.328 -0.166 0.000 1.057 58 H CA -0.204 55.820 56.048 -0.040 0.000 1.264 58 H CB 1.843 31.525 29.762 -0.133 0.000 1.404 58 H HN 0.239 nan 8.280 nan 0.000 0.462 59 E N 3.502 123.556 120.200 -0.244 0.000 2.086 59 E HA -0.205 4.145 4.350 0.000 0.000 0.205 59 E C 2.002 178.406 176.600 -0.326 0.000 1.027 59 E CA 1.702 57.768 56.400 -0.557 0.000 0.830 59 E CB -0.184 29.023 29.700 -0.821 0.000 0.751 59 E HN 0.886 nan 8.360 nan 0.000 0.456 60 G N 0.387 109.041 108.800 -0.243 0.000 2.432 60 G HA2 -0.326 3.635 3.960 0.000 0.000 0.219 60 G HA3 -0.326 3.635 3.960 0.000 0.000 0.219 60 G C 1.428 176.145 174.900 -0.306 0.000 1.135 60 G CA 0.907 45.867 45.100 -0.233 0.000 0.767 60 G HN 0.461 nan 8.290 nan 0.000 0.550 61 E N -0.167 119.816 120.200 -0.363 0.000 2.152 61 E HA 0.026 4.376 4.350 0.000 0.000 0.192 61 E C 2.411 178.508 176.600 -0.838 0.000 0.983 61 E CA 0.209 56.228 56.400 -0.635 0.000 0.818 61 E CB -0.141 29.162 29.700 -0.660 0.000 0.758 61 E HN 0.462 nan 8.360 nan 0.000 0.467 62 L N 0.070 120.985 121.223 -0.513 0.000 2.156 62 L HA -0.115 4.226 4.340 0.000 0.000 0.208 62 L C 2.382 179.112 176.870 -0.233 0.000 1.095 62 L CA 0.367 55.030 54.840 -0.294 0.000 0.770 62 L CB -0.150 41.837 42.059 -0.121 0.000 0.914 62 L HN 0.083 nan 8.230 nan 0.000 0.439 63 V N -0.291 119.439 119.914 -0.308 0.000 2.358 63 V HA -0.272 3.848 4.120 0.000 0.000 0.246 63 V C 2.079 177.835 176.094 -0.564 0.000 1.047 63 V CA 1.792 63.864 62.300 -0.379 0.000 1.035 63 V CB -0.438 31.178 31.823 -0.345 0.000 0.658 63 V HN 0.403 nan 8.190 nan 0.000 0.452 64 D N -0.990 119.158 120.400 -0.421 0.000 2.149 64 D HA -0.181 4.459 4.640 0.000 0.000 0.198 64 D C 1.913 178.219 176.300 0.010 0.000 0.990 64 D CA 1.176 55.025 54.000 -0.252 0.000 0.839 64 D CB -0.191 40.471 40.800 -0.230 0.000 0.948 64 D HN 0.521 nan 8.370 nan 0.000 0.460 65 W N 0.665 121.874 121.300 -0.153 0.000 2.436 65 W HA 0.141 4.802 4.660 0.000 0.000 0.284 65 W C 2.274 178.704 176.519 -0.148 0.000 1.225 65 W CA -0.190 57.077 57.345 -0.129 0.000 1.271 65 W CB -1.022 28.367 29.460 -0.117 0.000 1.114 65 W HN 0.013 nan 8.180 nan 0.000 0.559 66 I N -0.697 119.907 120.570 0.055 0.000 2.252 66 I HA -0.308 3.862 4.170 0.000 0.000 0.245 66 I C 2.184 178.352 176.117 0.084 0.000 1.102 66 I CA 1.529 62.838 61.300 0.015 0.000 1.385 66 I CB -0.691 37.298 38.000 -0.019 0.000 1.064 66 I HN 0.034 nan 8.210 nan 0.000 0.414 67 H N -0.317 118.776 119.070 0.038 0.000 2.421 67 H HA -0.191 4.365 4.556 0.000 0.000 0.298 67 H C 2.174 177.528 175.328 0.044 0.000 1.087 67 H CA 1.151 57.219 56.048 0.032 0.000 1.330 67 H CB 0.101 29.878 29.762 0.026 0.000 1.388 67 H HN 0.426 nan 8.280 nan 0.000 0.526 68 E N 1.170 121.467 120.200 0.161 0.000 2.046 68 E HA -0.143 4.207 4.350 0.000 0.000 0.190 68 E C 2.453 179.105 176.600 0.086 0.000 0.982 68 E CA 0.767 57.238 56.400 0.118 0.000 0.800 68 E CB -0.049 29.713 29.700 0.103 0.000 0.756 68 E HN 0.427 nan 8.360 nan 0.000 0.449 69 A N 1.671 124.467 122.820 -0.040 0.000 1.940 69 A HA -0.223 4.097 4.320 0.000 0.000 0.219 69 A C 2.228 179.873 177.584 0.101 0.000 1.176 69 A CA 1.639 53.623 52.037 -0.089 0.000 0.631 69 A CB -0.673 18.223 19.000 -0.172 0.000 0.814 69 A HN 0.274 nan 8.150 nan 0.000 0.446 70 R N -0.509 120.044 120.500 0.088 0.000 2.117 70 R HA -0.095 4.245 4.340 0.000 0.000 0.243 70 R C 1.443 177.798 176.300 0.091 0.000 1.143 70 R CA 1.748 57.900 56.100 0.087 0.000 0.968 70 R CB -0.284 30.069 30.300 0.088 0.000 0.863 70 R HN 0.548 nan 8.270 nan 0.000 0.444 71 L N -0.396 120.892 121.223 0.108 0.000 2.585 71 L HA 0.133 4.473 4.340 0.000 0.000 0.226 71 L C 1.033 177.963 176.870 0.100 0.000 1.113 71 L CA 0.198 55.091 54.840 0.089 0.000 0.876 71 L CB 0.187 42.290 42.059 0.074 0.000 1.072 71 L HN 0.184 nan 8.230 nan 0.000 0.468 72 N N -2.286 116.523 118.700 0.182 0.000 2.129 72 N HA 0.110 4.851 4.740 0.000 0.000 0.222 72 N C -0.201 175.294 175.510 -0.024 0.000 1.303 72 N CA 0.020 53.140 53.050 0.117 0.000 0.897 72 N CB 1.046 39.634 38.487 0.169 0.000 1.093 72 N HN 0.260 nan 8.380 nan 0.000 0.501 73 H N -0.461 118.616 119.070 0.012 0.000 2.710 73 H HA 0.259 4.815 4.556 0.000 0.000 0.361 73 H C 1.088 176.423 175.328 0.010 0.000 1.175 73 H CA -0.929 55.124 56.048 0.008 0.000 1.206 73 H CB 1.470 31.235 29.762 0.004 0.000 1.750 73 H HN 0.081 nan 8.280 nan 0.000 0.553 74 C N -0.583 118.778 119.300 0.102 0.000 2.696 74 C HA 0.726 5.186 4.460 0.000 0.000 0.264 74 C C 0.948 175.975 174.990 0.062 0.000 1.288 74 C CA 0.442 59.496 59.018 0.059 0.000 1.717 74 C CB -1.195 26.561 27.740 0.028 0.000 1.893 74 C HN 0.945 nan 8.230 nan 0.000 0.577 75 G N -0.080 108.771 108.800 0.086 0.000 2.316 75 G HA2 0.477 4.437 3.960 0.000 0.000 0.296 75 G HA3 0.477 4.437 3.960 0.000 0.000 0.296 75 G C -1.956 172.975 174.900 0.051 0.000 1.399 75 G CA -0.699 44.435 45.100 0.056 0.000 0.833 75 G HN 0.286 nan 8.290 nan 0.000 0.565 76 I N 0.253 120.837 120.570 0.024 0.000 2.499 76 I HA 0.457 4.627 4.170 0.000 0.000 0.288 76 I C -0.416 175.699 176.117 -0.004 0.000 1.048 76 I CA -1.104 60.198 61.300 0.004 0.000 1.062 76 I CB 2.327 40.322 38.000 -0.009 0.000 1.238 76 I HN 0.262 nan 8.210 nan 0.000 0.426 77 V N 7.196 127.107 119.914 -0.005 0.000 2.370 77 V HA 0.463 4.583 4.120 0.000 0.000 0.279 77 V C -0.246 175.813 176.094 -0.058 0.000 1.029 77 V CA -0.496 61.791 62.300 -0.023 0.000 0.870 77 V CB 1.803 33.640 31.823 0.023 0.000 0.984 77 V HN 0.531 nan 8.190 nan 0.000 0.451 78 I N 4.710 125.219 120.570 -0.103 0.000 2.466 78 I HA 0.524 4.694 4.170 0.000 0.000 0.289 78 I C -0.578 175.411 176.117 -0.212 0.000 1.026 78 I CA -0.459 60.771 61.300 -0.116 0.000 1.078 78 I CB 1.773 39.730 38.000 -0.072 0.000 1.249 78 I HN 0.592 nan 8.210 nan 0.000 0.429 79 N N 9.227 127.808 118.700 -0.199 0.000 2.699 79 N HA 0.414 5.154 4.740 0.000 0.000 0.232 79 N C -2.224 173.204 175.510 -0.137 0.000 1.027 79 N CA -2.492 50.400 53.050 -0.263 0.000 0.920 79 N CB 1.253 39.616 38.487 -0.207 0.000 1.148 79 N HN 0.338 nan 8.380 nan 0.000 0.509 80 P HA 0.078 nan 4.420 nan 0.000 0.237 80 P C 0.554 177.844 177.300 -0.018 0.000 1.178 80 P CA 0.626 63.716 63.100 -0.017 0.000 0.766 80 P CB 0.167 31.872 31.700 0.009 0.000 0.876 81 A N 0.605 123.407 122.820 -0.030 0.000 5.483 81 A HA -0.307 4.013 4.320 0.000 0.000 0.309 81 A C 2.045 179.596 177.584 -0.056 0.000 1.898 81 A CA 1.866 53.894 52.037 -0.014 0.000 0.716 81 A CB -2.174 16.792 19.000 -0.057 0.000 1.309 81 A HN 0.298 nan 8.150 nan 0.000 0.380 82 A N -3.027 119.729 122.820 -0.106 0.000 1.978 82 A HA 0.049 4.369 4.320 0.000 0.000 0.220 82 A C 1.757 179.338 177.584 -0.004 0.000 1.170 82 A CA 2.600 54.618 52.037 -0.031 0.000 0.636 82 A CB -0.708 18.220 19.000 -0.120 0.000 0.810 82 A HN 1.202 nan 8.150 nan 0.000 0.448 83 Y N 0.706 121.015 120.300 0.015 0.000 2.571 83 Y HA -0.031 4.519 4.550 0.000 0.000 0.294 83 Y C 2.708 178.609 175.900 0.002 0.000 1.141 83 Y CA 0.218 58.329 58.100 0.019 0.000 1.308 83 Y CB -0.847 37.609 38.460 -0.007 0.000 1.002 83 Y HN 0.281 nan 8.280 nan 0.000 0.551 84 S N -0.787 114.906 115.700 -0.012 0.000 2.370 84 S HA -0.192 4.278 4.470 0.000 0.000 0.226 84 S C 1.510 176.075 174.600 -0.059 0.000 1.033 84 S CA 1.571 59.690 58.200 -0.135 0.000 1.011 84 S CB -0.314 62.613 63.200 -0.455 0.000 0.852 84 S HN 0.597 nan 8.310 nan 0.000 0.457 85 H N 0.316 119.525 119.070 0.231 0.000 2.551 85 H HA 0.154 4.710 4.556 0.000 0.000 0.266 85 H C 2.106 177.675 175.328 0.402 0.000 0.964 85 H CA 1.532 57.731 56.048 0.252 0.000 1.180 85 H CB -0.229 29.681 29.762 0.247 0.000 1.408 85 H HN 0.612 nan 8.280 nan 0.000 0.563 86 T N -3.652 111.207 114.554 0.509 0.000 2.958 86 T HA 0.115 4.465 4.350 0.000 0.000 0.256 86 T C 0.947 175.787 174.700 0.233 0.000 0.983 86 T CA -0.218 62.135 62.100 0.421 0.000 0.924 86 T CB 0.079 69.132 68.868 0.308 0.000 1.136 86 T HN 0.023 nan 8.240 nan 0.000 0.506 87 S N 1.572 117.390 115.700 0.196 0.000 2.466 87 S HA 0.451 4.921 4.470 0.000 0.000 0.313 87 S C 1.206 175.674 174.600 -0.220 0.000 1.078 87 S CA -0.598 57.572 58.200 -0.050 0.000 1.115 87 S CB 0.337 63.506 63.200 -0.052 0.000 1.006 87 S HN 0.255 nan 8.310 nan 0.000 0.487 88 V N 5.320 124.965 119.914 -0.448 0.000 2.407 88 V HA -0.169 3.951 4.120 0.000 0.000 0.248 88 V C 2.725 178.699 176.094 -0.200 0.000 1.055 88 V CA 2.167 64.209 62.300 -0.431 0.000 1.049 88 V CB -1.207 30.356 31.823 -0.433 0.000 0.662 88 V HN 0.893 nan 8.190 nan 0.000 0.455 89 A N 0.183 122.899 122.820 -0.172 0.000 1.892 89 A HA -0.228 4.092 4.320 0.000 0.000 0.218 89 A C 2.180 179.703 177.584 -0.103 0.000 1.188 89 A CA 2.230 54.191 52.037 -0.127 0.000 0.631 89 A CB -0.550 18.360 19.000 -0.150 0.000 0.822 89 A HN 0.525 nan 8.150 nan 0.000 0.447 90 I N -0.948 119.556 120.570 -0.109 0.000 2.353 90 I HA -0.168 4.002 4.170 0.000 0.000 0.248 90 I C 2.366 178.468 176.117 -0.024 0.000 1.119 90 I CA 0.824 62.081 61.300 -0.071 0.000 1.417 90 I CB -0.245 37.719 38.000 -0.060 0.000 1.078 90 I HN 0.411 nan 8.210 nan 0.000 0.421 91 L N 1.137 122.352 121.223 -0.012 0.000 1.990 91 L HA -0.286 4.055 4.340 0.000 0.000 0.213 91 L C 1.887 178.765 176.870 0.013 0.000 1.072 91 L CA 2.134 56.987 54.840 0.021 0.000 0.755 91 L CB -0.867 41.219 42.059 0.045 0.000 0.889 91 L HN 0.173 nan 8.230 nan 0.000 0.432 92 D N -0.227 120.168 120.400 -0.008 0.000 2.178 92 D HA -0.127 4.513 4.640 0.000 0.000 0.201 92 D C 2.205 178.528 176.300 0.038 0.000 0.980 92 D CA 1.435 55.440 54.000 0.008 0.000 0.842 92 D CB -0.232 40.563 40.800 -0.009 0.000 0.948 92 D HN 0.547 nan 8.370 nan 0.000 0.472 93 A N 0.435 123.279 122.820 0.041 0.000 1.902 93 A HA -0.125 4.195 4.320 0.000 0.000 0.217 93 A C 2.333 179.968 177.584 0.084 0.000 1.181 93 A CA 0.947 53.041 52.037 0.095 0.000 0.623 93 A CB -0.749 18.253 19.000 0.004 0.000 0.818 93 A HN 0.226 nan 8.150 nan 0.000 0.443 94 L N -0.554 120.696 121.223 0.044 0.000 2.093 94 L HA -0.196 4.144 4.340 0.000 0.000 0.208 94 L C 2.227 179.121 176.870 0.040 0.000 1.085 94 L CA 1.555 56.418 54.840 0.039 0.000 0.755 94 L CB -0.698 41.376 42.059 0.026 0.000 0.904 94 L HN 0.472 nan 8.230 nan 0.000 0.435 95 N N -0.714 118.009 118.700 0.038 0.000 2.272 95 N HA -0.181 4.560 4.740 0.000 0.000 0.185 95 N C 1.624 177.151 175.510 0.029 0.000 1.014 95 N CA 1.534 54.603 53.050 0.032 0.000 0.870 95 N CB -0.025 38.480 38.487 0.029 0.000 0.975 95 N HN 0.452 nan 8.380 nan 0.000 0.433 96 T N -2.608 111.968 114.554 0.037 0.000 3.148 96 T HA 0.049 4.399 4.350 0.000 0.000 0.253 96 T C 0.834 175.550 174.700 0.027 0.000 1.134 96 T CA 0.133 62.247 62.100 0.023 0.000 1.051 96 T CB -0.450 68.422 68.868 0.007 0.000 0.959 96 T HN 0.097 nan 8.240 nan 0.000 0.525 97 C N 3.628 122.951 119.300 0.038 0.000 2.700 97 C HA 0.302 4.762 4.460 0.000 0.000 0.529 97 C C 0.331 175.338 174.990 0.028 0.000 1.093 97 C CA -1.610 57.431 59.018 0.038 0.000 1.320 97 C CB -2.028 25.738 27.740 0.044 0.000 1.478 97 C HN 0.492 nan 8.230 nan 0.000 0.598 98 D N 1.421 121.834 120.400 0.022 0.000 2.520 98 D HA 0.185 4.825 4.640 0.000 0.000 0.243 98 D C 1.300 177.612 176.300 0.019 0.000 1.160 98 D CA 1.638 55.649 54.000 0.018 0.000 0.877 98 D CB 0.654 41.462 40.800 0.013 0.000 1.150 98 D HN 0.839 nan 8.370 nan 0.000 0.494 99 G N 2.257 111.067 108.800 0.018 0.000 2.153 99 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 99 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 99 G C 0.162 175.073 174.900 0.019 0.000 0.994 99 G CA 0.006 45.116 45.100 0.016 0.000 0.698 99 G HN 0.467 nan 8.290 nan 0.000 0.521 100 L N 1.846 123.083 121.223 0.023 0.000 2.289 100 L HA 0.659 4.999 4.340 0.000 0.000 0.285 100 L C -1.803 175.080 176.870 0.021 0.000 1.049 100 L CA -2.321 52.535 54.840 0.026 0.000 0.804 100 L CB 0.881 42.960 42.059 0.034 0.000 1.195 100 L HN -0.079 nan 8.230 nan 0.000 0.428 101 P HA 0.166 nan 4.420 nan 0.000 0.271 101 P C -1.296 176.012 177.300 0.013 0.000 1.220 101 P CA -0.035 63.074 63.100 0.014 0.000 0.768 101 P CB 1.002 32.709 31.700 0.011 0.000 0.848 102 V N 4.676 124.595 119.914 0.009 0.000 2.623 102 V HA 0.315 4.436 4.120 0.000 0.000 0.304 102 V C -0.170 175.921 176.094 -0.004 0.000 1.054 102 V CA -0.648 61.653 62.300 0.002 0.000 0.882 102 V CB 2.527 34.353 31.823 0.005 0.000 1.002 102 V HN 0.224 nan 8.190 nan 0.000 0.424 103 V N 3.986 123.890 119.914 -0.015 0.000 2.487 103 V HA 0.476 4.596 4.120 0.000 0.000 0.298 103 V C -0.182 175.873 176.094 -0.066 0.000 1.028 103 V CA -0.629 61.656 62.300 -0.025 0.000 0.860 103 V CB 1.966 33.782 31.823 -0.011 0.000 0.991 103 V HN 0.941 nan 8.190 nan 0.000 0.427 104 E N 3.436 123.591 120.200 -0.075 0.000 2.197 104 E HA 0.661 5.011 4.350 0.000 0.000 0.281 104 E C -1.598 174.878 176.600 -0.207 0.000 0.995 104 E CA -0.410 55.903 56.400 -0.146 0.000 0.808 104 E CB 1.848 31.496 29.700 -0.087 0.000 1.093 104 E HN 0.488 nan 8.360 nan 0.000 0.394 105 V N 4.993 124.676 119.914 -0.385 0.000 2.588 105 V HA 0.326 4.446 4.120 0.000 0.000 0.304 105 V C -0.758 174.970 176.094 -0.611 0.000 1.042 105 V CA -0.860 61.188 62.300 -0.420 0.000 0.877 105 V CB 1.784 33.268 31.823 -0.565 0.000 0.996 105 V HN 0.701 nan 8.190 nan 0.000 0.425 106 H N 4.449 123.442 119.070 -0.128 0.000 2.547 106 H HA 0.488 5.044 4.556 0.000 0.000 0.342 106 H C 0.722 176.025 175.328 -0.042 0.000 1.048 106 H CA -0.504 55.495 56.048 -0.083 0.000 1.204 106 H CB 2.584 32.305 29.762 -0.068 0.000 1.493 106 H HN 0.515 nan 8.280 nan 0.000 0.511 107 I N 1.346 121.976 120.570 0.100 0.000 2.252 107 I HA -0.196 3.974 4.170 0.000 0.000 0.245 107 I C 1.425 177.604 176.117 0.103 0.000 1.102 107 I CA 1.054 62.420 61.300 0.111 0.000 1.385 107 I CB 0.102 38.194 38.000 0.153 0.000 1.064 107 I HN 0.398 nan 8.210 nan 0.000 0.414 108 S N 0.768 116.528 115.700 0.101 0.000 2.672 108 S HA 0.168 4.638 4.470 0.000 0.000 0.276 108 S C 0.107 174.722 174.600 0.024 0.000 1.207 108 S CA -0.740 57.502 58.200 0.069 0.000 1.002 108 S CB 1.321 64.564 63.200 0.072 0.000 0.998 108 S HN 0.194 nan 8.310 nan 0.000 0.542 109 N N 1.694 120.390 118.700 -0.006 0.000 2.555 109 N HA 0.135 4.875 4.740 0.000 0.000 0.244 109 N C 1.218 176.623 175.510 -0.174 0.000 1.114 109 N CA -0.744 52.268 53.050 -0.063 0.000 0.963 109 N CB -0.442 38.047 38.487 0.004 0.000 1.276 109 N HN 0.761 nan 8.380 nan 0.000 0.510 110 I N 0.228 120.593 120.570 -0.342 0.000 2.530 110 I HA -0.216 3.954 4.170 0.000 0.000 0.257 110 I C 0.897 176.793 176.117 -0.370 0.000 1.179 110 I CA 1.131 62.211 61.300 -0.366 0.000 1.440 110 I CB -0.383 37.331 38.000 -0.476 0.000 1.087 110 I HN 0.338 nan 8.210 nan 0.000 0.440 111 H N 1.726 120.699 119.070 -0.160 0.000 2.561 111 H HA -0.000 4.556 4.556 0.000 0.000 0.278 111 H C 1.246 176.424 175.328 -0.249 0.000 1.014 111 H CA 0.925 56.763 56.048 -0.350 0.000 1.211 111 H CB -0.300 29.295 29.762 -0.279 0.000 1.365 111 H HN 0.685 nan 8.280 nan 0.000 0.594 112 Q N 0.358 120.127 119.800 -0.051 0.000 2.282 112 Q HA 0.176 4.516 4.340 0.000 0.000 0.206 112 Q C 0.655 176.678 176.000 0.038 0.000 0.878 112 Q CA -0.110 55.697 55.803 0.006 0.000 0.944 112 Q CB 1.087 29.826 28.738 0.001 0.000 1.100 112 Q HN 0.334 nan 8.270 nan 0.000 0.509 113 R N 0.629 121.156 120.500 0.046 0.000 2.748 113 R HA 0.282 4.622 4.340 0.000 0.000 0.220 113 R C -0.264 175.987 176.300 -0.083 0.000 1.404 113 R CA -0.842 55.238 56.100 -0.034 0.000 1.039 113 R CB 0.463 30.692 30.300 -0.118 0.000 1.904 113 R HN 0.006 nan 8.270 nan 0.000 0.529 114 E N 1.558 121.566 120.200 -0.318 0.000 2.437 114 E HA -0.051 4.300 4.350 0.000 0.000 0.263 114 E C -1.828 174.282 176.600 -0.818 0.000 1.030 114 E CA -0.688 55.420 56.400 -0.486 0.000 0.934 114 E CB 0.155 29.462 29.700 -0.654 0.000 0.943 114 E HN 0.264 nan 8.360 nan 0.000 0.444 115 P HA -0.220 nan 4.420 nan 0.000 0.217 115 P C 0.824 177.766 177.300 -0.597 0.000 1.151 115 P CA 1.249 63.787 63.100 -0.937 0.000 0.849 115 P CB -0.052 31.422 31.700 -0.376 0.000 0.787 116 F N -0.758 118.990 119.950 -0.337 0.000 2.365 116 F HA 0.025 4.552 4.527 0.000 0.000 0.300 116 F C 1.731 177.301 175.800 -0.383 0.000 1.090 116 F CA 0.672 58.520 58.000 -0.253 0.000 1.408 116 F CB -1.233 37.662 39.000 -0.175 0.000 1.060 116 F HN -0.242 nan 8.300 nan 0.000 0.534 117 R N -0.061 119.844 120.500 -0.991 0.000 2.299 117 R HA 0.027 4.367 4.340 0.000 0.000 0.197 117 R C 1.477 177.603 176.300 -0.289 0.000 0.971 117 R CA 0.763 56.280 56.100 -0.973 0.000 1.030 117 R CB -0.801 29.035 30.300 -0.774 0.000 0.932 117 R HN 0.565 nan 8.270 nan 0.000 0.477 118 H N -1.038 117.889 119.070 -0.239 0.000 2.491 118 H HA -0.044 4.512 4.556 0.000 0.000 0.290 118 H C 0.699 176.069 175.328 0.071 0.000 1.050 118 H CA 0.313 56.334 56.048 -0.045 0.000 1.309 118 H CB 0.153 29.917 29.762 0.003 0.000 1.392 118 H HN 0.155 nan 8.280 nan 0.000 0.554 119 H N 0.457 119.586 119.070 0.098 0.000 2.492 119 H HA 0.344 4.900 4.556 0.000 0.000 0.345 119 H C -1.050 174.353 175.328 0.126 0.000 1.136 119 H CA -0.415 55.671 56.048 0.062 0.000 1.202 119 H CB 2.117 31.855 29.762 -0.040 0.000 1.524 119 H HN 0.041 nan 8.280 nan 0.000 0.506 120 S N 4.081 119.402 115.700 -0.631 0.000 2.557 120 S HA 0.217 4.687 4.470 0.000 0.000 0.291 120 S C -0.050 174.145 174.600 -0.674 0.000 1.116 120 S CA -0.634 57.298 58.200 -0.446 0.000 0.992 120 S CB 0.672 63.798 63.200 -0.124 0.000 1.028 120 S HN 0.578 nan 8.310 nan 0.000 0.484 121 Y N 3.233 123.358 120.300 -0.292 0.000 2.224 121 Y HA -0.073 4.477 4.550 0.000 0.000 0.289 121 Y C 2.451 178.320 175.900 -0.051 0.000 1.146 121 Y CA 1.375 59.427 58.100 -0.080 0.000 1.182 121 Y CB -0.499 38.002 38.460 0.068 0.000 0.983 121 Y HN 0.582 nan 8.280 nan 0.000 0.524 122 V N -0.974 118.997 119.914 0.095 0.000 2.490 122 V HA -0.284 3.836 4.120 0.000 0.000 0.250 122 V C 2.127 178.240 176.094 0.032 0.000 1.061 122 V CA 2.058 64.392 62.300 0.056 0.000 1.064 122 V CB -0.800 31.042 31.823 0.032 0.000 0.670 122 V HN 0.370 nan 8.190 nan 0.000 0.461 123 S N 0.498 116.202 115.700 0.007 0.000 2.419 123 S HA -0.255 4.215 4.470 0.000 0.000 0.233 123 S C 1.900 176.513 174.600 0.022 0.000 1.016 123 S CA 1.606 59.813 58.200 0.013 0.000 0.974 123 S CB -0.343 62.858 63.200 0.003 0.000 0.786 123 S HN 0.893 nan 8.310 nan 0.000 0.492 124 Q N 0.584 120.405 119.800 0.035 0.000 2.436 124 Q HA 0.075 4.415 4.340 0.000 0.000 0.209 124 Q C 1.874 177.904 176.000 0.050 0.000 0.965 124 Q CA 0.874 56.710 55.803 0.054 0.000 0.910 124 Q CB -0.133 28.658 28.738 0.088 0.000 0.980 124 Q HN 0.261 nan 8.270 nan 0.000 0.491 125 R N 1.249 121.777 120.500 0.046 0.000 2.250 125 R HA 0.300 4.640 4.340 0.000 0.000 0.194 125 R C 0.093 176.409 176.300 0.026 0.000 0.927 125 R CA 0.700 56.822 56.100 0.037 0.000 1.052 125 R CB -0.088 30.235 30.300 0.039 0.000 1.055 125 R HN 0.222 nan 8.270 nan 0.000 0.537 126 A N 1.302 124.135 122.820 0.022 0.000 2.511 126 A HA 0.075 4.395 4.320 0.000 0.000 0.242 126 A C 0.228 177.821 177.584 0.014 0.000 1.069 126 A CA 0.140 52.185 52.037 0.013 0.000 0.763 126 A CB 0.146 19.151 19.000 0.007 0.000 1.001 126 A HN 0.437 nan 8.150 nan 0.000 0.498 127 D N 1.951 122.357 120.400 0.010 0.000 2.097 127 D HA 0.019 4.659 4.640 0.000 0.000 0.197 127 D C 1.033 177.338 176.300 0.008 0.000 0.984 127 D CA 1.997 56.002 54.000 0.009 0.000 0.826 127 D CB 0.112 40.916 40.800 0.007 0.000 0.973 127 D HN 0.684 nan 8.370 nan 0.000 0.460 128 G N -0.584 108.220 108.800 0.007 0.000 2.642 128 G HA2 0.519 4.479 3.960 0.000 0.000 0.293 128 G HA3 0.519 4.479 3.960 0.000 0.000 0.293 128 G C -1.450 173.458 174.900 0.014 0.000 1.341 128 G CA -0.377 44.729 45.100 0.010 0.000 0.916 128 G HN -0.028 nan 8.290 nan 0.000 0.474 129 V N 0.227 120.158 119.914 0.029 0.000 2.623 129 V HA 0.570 4.690 4.120 0.000 0.000 0.304 129 V C -0.642 175.495 176.094 0.072 0.000 1.054 129 V CA -0.666 61.664 62.300 0.050 0.000 0.882 129 V CB 1.728 33.605 31.823 0.088 0.000 1.002 129 V HN 0.610 nan 8.190 nan 0.000 0.424 130 V N 3.618 123.574 119.914 0.070 0.000 2.444 130 V HA 0.913 5.034 4.120 0.000 0.000 0.294 130 V C 0.101 176.264 176.094 0.115 0.000 1.022 130 V CA -0.343 62.019 62.300 0.103 0.000 0.850 130 V CB 1.680 33.579 31.823 0.127 0.000 0.992 130 V HN 1.048 nan 8.190 nan 0.000 0.426 131 A N 3.015 125.923 122.820 0.146 0.000 2.414 131 A HA 0.823 5.144 4.320 0.000 0.000 0.306 131 A C 0.817 178.469 177.584 0.114 0.000 1.054 131 A CA 0.002 52.122 52.037 0.138 0.000 0.724 131 A CB 1.652 20.716 19.000 0.107 0.000 1.267 131 A HN 2.054 nan 8.150 nan 0.000 0.418 132 G N -0.419 108.435 108.800 0.091 0.000 2.162 132 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 132 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 132 G C 0.727 175.685 174.900 0.096 0.000 0.976 132 G CA 0.552 45.701 45.100 0.081 0.000 0.655 132 G HN 1.236 nan 8.290 nan 0.000 0.533 133 C N 1.207 120.575 119.300 0.112 0.000 2.693 133 C HA 0.608 5.068 4.460 0.000 0.000 0.286 133 C C 2.020 177.044 174.990 0.056 0.000 1.277 133 C CA 0.477 59.570 59.018 0.126 0.000 1.705 133 C CB -1.442 26.441 27.740 0.238 0.000 1.879 133 C HN 1.942 nan 8.230 nan 0.000 0.607 134 G N 1.231 110.069 108.800 0.064 0.000 2.601 134 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 134 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 134 G C 0.752 175.698 174.900 0.077 0.000 1.294 134 G CA 0.415 45.553 45.100 0.063 0.000 0.912 134 G HN 0.897 nan 8.290 nan 0.000 0.574 135 V N -2.062 117.901 119.914 0.083 0.000 2.626 135 V HA -0.075 4.045 4.120 0.000 0.000 0.252 135 V C 2.592 178.721 176.094 0.057 0.000 1.067 135 V CA 2.895 65.275 62.300 0.134 0.000 1.081 135 V CB -0.837 31.009 31.823 0.038 0.000 0.686 135 V HN 0.895 nan 8.190 nan 0.000 0.468 136 Q N 1.443 121.190 119.800 -0.089 0.000 2.308 136 Q HA -0.166 4.174 4.340 0.000 0.000 0.209 136 Q C 2.132 177.782 176.000 -0.583 0.000 0.985 136 Q CA 1.997 57.610 55.803 -0.318 0.000 0.881 136 Q CB -0.655 27.871 28.738 -0.353 0.000 0.917 136 Q HN 0.751 nan 8.270 nan 0.000 0.443 137 G N -0.742 107.877 108.800 -0.301 0.000 2.448 137 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 137 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 137 G C 0.685 175.530 174.900 -0.092 0.000 1.127 137 G CA 0.690 45.670 45.100 -0.199 0.000 0.766 137 G HN 0.420 nan 8.290 nan 0.000 0.552 138 Y N 0.155 120.393 120.300 -0.104 0.000 2.373 138 Y HA 0.016 4.566 4.550 0.000 0.000 0.293 138 Y C 2.865 178.747 175.900 -0.029 0.000 1.129 138 Y CA 0.384 58.470 58.100 -0.022 0.000 1.226 138 Y CB -0.172 38.306 38.460 0.030 0.000 1.000 138 Y HN 0.057 nan 8.280 nan 0.000 0.549 139 V N -0.781 119.144 119.914 0.018 0.000 2.307 139 V HA -0.279 3.841 4.120 0.000 0.000 0.245 139 V C 2.004 178.169 176.094 0.117 0.000 1.045 139 V CA 1.601 63.904 62.300 0.005 0.000 1.024 139 V CB -0.730 31.034 31.823 -0.099 0.000 0.651 139 V HN 0.231 nan 8.190 nan 0.000 0.449 140 F N 1.581 121.573 119.950 0.070 0.000 2.126 140 F HA -0.076 4.451 4.527 0.000 0.000 0.299 140 F C 2.455 178.268 175.800 0.021 0.000 1.096 140 F CA 1.158 59.182 58.000 0.039 0.000 1.255 140 F CB -1.773 37.243 39.000 0.028 0.000 0.997 140 F HN 0.204 nan 8.300 nan 0.000 0.479 141 G N -0.026 108.888 108.800 0.190 0.000 2.446 141 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 141 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 141 G C 1.930 176.877 174.900 0.079 0.000 1.168 141 G CA 1.269 46.425 45.100 0.093 0.000 0.771 141 G HN 0.281 nan 8.290 nan 0.000 0.551 142 V N 0.965 120.938 119.914 0.099 0.000 2.358 142 V HA -0.130 3.990 4.120 0.000 0.000 0.246 142 V C 2.815 178.918 176.094 0.015 0.000 1.047 142 V CA 2.003 64.345 62.300 0.070 0.000 1.035 142 V CB -0.329 31.553 31.823 0.098 0.000 0.658 142 V HN 0.400 nan 8.190 nan 0.000 0.452 143 E N 0.220 120.452 120.200 0.055 0.000 2.085 143 E HA -0.280 4.070 4.350 0.000 0.000 0.194 143 E C 2.336 178.902 176.600 -0.057 0.000 0.994 143 E CA 1.310 57.701 56.400 -0.014 0.000 0.801 143 E CB -0.348 29.422 29.700 0.116 0.000 0.743 143 E HN 0.348 nan 8.360 nan 0.000 0.453 144 R N 1.304 121.807 120.500 0.004 0.000 2.075 144 R HA -0.065 4.275 4.340 0.000 0.000 0.232 144 R C 2.214 178.498 176.300 -0.028 0.000 1.126 144 R CA 0.869 56.964 56.100 -0.008 0.000 0.963 144 R CB -0.613 29.695 30.300 0.015 0.000 0.858 144 R HN 0.111 nan 8.270 nan 0.000 0.435 145 I N 0.769 121.325 120.570 -0.023 0.000 2.286 145 I HA -0.168 4.002 4.170 0.000 0.000 0.248 145 I C 2.133 178.215 176.117 -0.059 0.000 1.115 145 I CA 1.535 62.820 61.300 -0.024 0.000 1.392 145 I CB -1.458 36.540 38.000 -0.003 0.000 1.065 145 I HN 0.248 nan 8.210 nan 0.000 0.418 146 A N 0.699 123.441 122.820 -0.131 0.000 1.972 146 A HA -0.065 4.255 4.320 0.000 0.000 0.219 146 A C 2.516 180.014 177.584 -0.144 0.000 1.169 146 A CA 1.812 53.721 52.037 -0.214 0.000 0.635 146 A CB -0.539 18.095 19.000 -0.610 0.000 0.810 146 A HN 0.419 nan 8.150 nan 0.000 0.446 147 A N -0.690 122.062 122.820 -0.112 0.000 1.975 147 A HA 0.209 4.529 4.320 0.000 0.000 0.215 147 A C 2.082 179.650 177.584 -0.027 0.000 1.170 147 A CA 1.046 53.051 52.037 -0.052 0.000 0.656 147 A CB -0.371 18.609 19.000 -0.035 0.000 0.821 147 A HN 0.432 nan 8.150 nan 0.000 0.449 148 L N -0.936 120.272 121.223 -0.026 0.000 2.131 148 L HA -0.042 4.298 4.340 0.000 0.000 0.206 148 L C 2.883 179.750 176.870 -0.007 0.000 1.087 148 L CA 0.909 55.742 54.840 -0.011 0.000 0.767 148 L CB -0.350 41.705 42.059 -0.007 0.000 0.917 148 L HN 0.386 nan 8.230 nan 0.000 0.441 149 A N -0.204 122.610 122.820 -0.011 0.000 2.119 149 A HA 0.205 4.525 4.320 0.000 0.000 0.217 149 A C 1.221 178.806 177.584 0.001 0.000 1.153 149 A CA 1.064 53.100 52.037 -0.002 0.000 0.692 149 A CB -0.563 18.436 19.000 -0.001 0.000 0.799 149 A HN 0.379 nan 8.150 nan 0.000 0.458 150 G N 0.000 108.799 108.800 -0.001 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 45.105 45.100 0.008 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925