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 1qpw_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLSAEEKEA VLGLWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLSN DATA SEQUENCE ADAVMGNPKV KAHGKKVLQS FSDGLKHLDN LKGTFAKLSE LHCDQLHVDP DATA SEQUENCE ENFRLLGNVI VVVLARRLGH DFNPDVQAAF QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.135 176.094 0.068 0.000 1.182 1 V CA 0.000 62.313 62.300 0.022 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 H N 3.450 122.509 119.070 -0.019 0.000 3.008 2 H HA 0.476 5.037 4.556 0.009 0.000 0.268 2 H C -0.770 174.543 175.328 -0.025 0.000 1.323 2 H CA -0.230 55.806 56.048 -0.020 0.000 1.401 2 H CB 0.418 30.172 29.762 -0.013 0.000 1.556 2 H HN 0.469 nan 8.280 nan 0.000 0.502 3 L N 3.976 125.285 121.223 0.143 0.000 2.312 3 L HA 0.223 4.567 4.340 0.008 0.000 0.281 3 L C 0.426 177.320 176.870 0.041 0.000 1.070 3 L CA -0.188 54.677 54.840 0.042 0.000 0.805 3 L CB 1.242 43.299 42.059 -0.003 0.000 1.174 3 L HN 0.634 nan 8.230 nan 0.000 0.434 4 S N 2.786 118.482 115.700 -0.007 0.000 2.652 4 S HA 0.406 4.881 4.470 0.008 0.000 0.270 4 S C 1.106 175.700 174.600 -0.009 0.000 1.243 4 S CA -0.080 58.115 58.200 -0.009 0.000 0.999 4 S CB 1.539 64.720 63.200 -0.032 0.000 0.973 4 S HN 0.723 nan 8.310 nan 0.000 0.544 5 A N 0.973 123.790 122.820 -0.005 0.000 1.902 5 A HA -0.089 4.236 4.320 0.008 0.000 0.217 5 A C 2.172 179.748 177.584 -0.013 0.000 1.181 5 A CA 1.400 53.432 52.037 -0.008 0.000 0.623 5 A CB -1.005 17.993 19.000 -0.004 0.000 0.818 5 A HN 0.901 nan 8.150 nan 0.000 0.443 6 E N 0.083 120.275 120.200 -0.013 0.000 2.049 6 E HA -0.240 4.115 4.350 0.008 0.000 0.198 6 E C 1.931 178.520 176.600 -0.017 0.000 1.007 6 E CA 1.712 58.105 56.400 -0.012 0.000 0.809 6 E CB -0.392 29.300 29.700 -0.013 0.000 0.749 6 E HN 0.777 nan 8.360 nan 0.000 0.450 7 E N 0.629 120.812 120.200 -0.029 0.000 2.106 7 E HA -0.135 4.219 4.350 0.008 0.000 0.192 7 E C 2.116 178.674 176.600 -0.071 0.000 0.984 7 E CA 0.703 57.074 56.400 -0.048 0.000 0.806 7 E CB -0.010 29.656 29.700 -0.055 0.000 0.750 7 E HN 0.198 nan 8.360 nan 0.000 0.458 8 K N 1.105 121.470 120.400 -0.059 0.000 2.002 8 K HA -0.176 4.148 4.320 0.008 0.000 0.209 8 K C 2.094 178.669 176.600 -0.040 0.000 1.048 8 K CA 1.448 57.695 56.287 -0.067 0.000 0.930 8 K CB -0.125 32.346 32.500 -0.048 0.000 0.714 8 K HN 0.120 nan 8.250 nan 0.000 0.438 9 E N 0.686 120.876 120.200 -0.016 0.000 2.097 9 E HA -0.242 4.113 4.350 0.008 0.000 0.196 9 E C 2.091 178.708 176.600 0.029 0.000 1.000 9 E CA 1.300 57.706 56.400 0.009 0.000 0.804 9 E CB -0.218 29.487 29.700 0.008 0.000 0.740 9 E HN 0.369 nan 8.360 nan 0.000 0.454 10 A N 0.917 123.747 122.820 0.016 0.000 1.898 10 A HA -0.115 4.210 4.320 0.008 0.000 0.216 10 A C 2.504 180.151 177.584 0.105 0.000 1.181 10 A CA 1.063 53.130 52.037 0.050 0.000 0.620 10 A CB -0.547 18.468 19.000 0.025 0.000 0.819 10 A HN 0.118 nan 8.150 nan 0.000 0.442 11 V N -0.309 119.595 119.914 -0.017 0.000 2.244 11 V HA -0.180 3.944 4.120 0.008 0.000 0.244 11 V C 2.490 178.699 176.094 0.191 0.000 1.042 11 V CA 1.789 64.028 62.300 -0.102 0.000 1.006 11 V CB -0.625 30.892 31.823 -0.510 0.000 0.641 11 V HN 0.471 nan 8.190 nan 0.000 0.446 12 L N 0.893 122.181 121.223 0.108 0.000 2.046 12 L HA -0.047 4.298 4.340 0.008 0.000 0.208 12 L C 2.569 179.582 176.870 0.238 0.000 1.077 12 L CA 2.254 57.201 54.840 0.179 0.000 0.747 12 L CB -1.856 40.249 42.059 0.076 0.000 0.896 12 L HN 0.370 nan 8.230 nan 0.000 0.432 13 G N -0.783 108.123 108.800 0.177 0.000 2.446 13 G HA2 -0.294 3.671 3.960 0.008 0.000 0.217 13 G HA3 -0.294 3.671 3.960 0.008 0.000 0.217 13 G C 1.754 176.769 174.900 0.191 0.000 1.168 13 G CA 1.085 46.276 45.100 0.152 0.000 0.771 13 G HN 0.403 nan 8.290 nan 0.000 0.551 14 L N -1.306 120.079 121.223 0.270 0.000 2.209 14 L HA 0.222 4.567 4.340 0.008 0.000 0.207 14 L C 2.441 179.509 176.870 0.331 0.000 1.094 14 L CA 0.545 55.561 54.840 0.294 0.000 0.790 14 L CB -0.187 42.106 42.059 0.391 0.000 0.932 14 L HN 0.444 nan 8.230 nan 0.000 0.447 15 W N 0.890 122.349 121.300 0.266 0.000 2.374 15 W HA -0.148 4.515 4.660 0.005 0.000 0.288 15 W C 1.847 178.450 176.519 0.141 0.000 1.218 15 W CA 1.269 58.756 57.345 0.237 0.000 1.245 15 W CB -0.193 29.430 29.460 0.272 0.000 1.126 15 W HN 0.385 nan 8.180 nan 0.000 0.545 16 G N 0.483 109.403 108.800 0.200 0.000 2.479 16 G HA2 -0.264 3.700 3.960 0.008 0.000 0.220 16 G HA3 -0.264 3.700 3.960 0.008 0.000 0.220 16 G C 1.564 176.458 174.900 -0.010 0.000 1.115 16 G CA 0.601 45.754 45.100 0.088 0.000 0.757 16 G HN 0.045 nan 8.290 nan 0.000 0.560 17 K N 0.101 120.484 120.400 -0.029 0.000 2.379 17 K HA 0.127 4.451 4.320 0.008 0.000 0.194 17 K C 0.976 177.481 176.600 -0.158 0.000 1.031 17 K CA 0.011 56.260 56.287 -0.063 0.000 1.037 17 K CB 0.456 32.948 32.500 -0.012 0.000 0.824 17 K HN 0.335 nan 8.250 nan 0.000 0.516 18 V N 0.977 120.705 119.914 -0.310 0.000 2.432 18 V HA 0.314 4.439 4.120 0.008 0.000 0.275 18 V C -0.061 175.800 176.094 -0.389 0.000 1.043 18 V CA -1.039 61.007 62.300 -0.424 0.000 0.925 18 V CB 1.138 32.523 31.823 -0.730 0.000 0.985 18 V HN 0.059 nan 8.190 nan 0.000 0.466 19 N N 4.813 123.361 118.700 -0.254 0.000 2.421 19 N HA 0.041 4.786 4.740 0.008 0.000 0.260 19 N C 1.272 176.666 175.510 -0.194 0.000 1.173 19 N CA 0.510 53.452 53.050 -0.181 0.000 0.960 19 N CB 1.413 39.831 38.487 -0.116 0.000 1.273 19 N HN 0.953 nan 8.380 nan 0.000 0.497 20 V N 1.073 120.867 119.914 -0.200 0.000 2.428 20 V HA -0.265 3.860 4.120 0.008 0.000 0.255 20 V C 1.272 177.347 176.094 -0.032 0.000 1.080 20 V CA 1.844 64.086 62.300 -0.097 0.000 1.083 20 V CB -0.277 31.579 31.823 0.055 0.000 0.665 20 V HN 0.433 nan 8.190 nan 0.000 0.461 21 D N 0.272 120.651 120.400 -0.036 0.000 2.183 21 D HA -0.054 4.591 4.640 0.008 0.000 0.205 21 D C 2.229 178.506 176.300 -0.039 0.000 0.962 21 D CA 1.549 55.537 54.000 -0.021 0.000 0.849 21 D CB -0.087 40.705 40.800 -0.014 0.000 0.978 21 D HN 0.677 nan 8.370 nan 0.000 0.488 22 E N 0.717 120.881 120.200 -0.061 0.000 2.152 22 E HA -0.098 4.257 4.350 0.008 0.000 0.192 22 E C 2.335 178.887 176.600 -0.080 0.000 0.983 22 E CA 0.571 56.932 56.400 -0.065 0.000 0.818 22 E CB 0.081 29.738 29.700 -0.072 0.000 0.758 22 E HN 0.196 nan 8.360 nan 0.000 0.467 23 V N -0.821 119.030 119.914 -0.105 0.000 2.591 23 V HA 0.043 4.167 4.120 0.008 0.000 0.249 23 V C 1.999 178.044 176.094 -0.081 0.000 1.053 23 V CA 1.905 64.134 62.300 -0.119 0.000 1.068 23 V CB -0.677 31.037 31.823 -0.182 0.000 0.689 23 V HN 0.221 nan 8.190 nan 0.000 0.462 24 G N 0.350 109.121 108.800 -0.049 0.000 2.403 24 G HA2 -0.014 3.951 3.960 0.008 0.000 0.216 24 G HA3 -0.014 3.951 3.960 0.008 0.000 0.216 24 G C 1.553 176.436 174.900 -0.029 0.000 1.154 24 G CA 0.721 45.806 45.100 -0.026 0.000 0.784 24 G HN 0.761 nan 8.290 nan 0.000 0.538 25 G N 0.314 109.097 108.800 -0.029 0.000 2.418 25 G HA2 -0.170 3.795 3.960 0.008 0.000 0.217 25 G HA3 -0.170 3.795 3.960 0.008 0.000 0.217 25 G C 1.535 176.415 174.900 -0.034 0.000 1.158 25 G CA 1.132 46.218 45.100 -0.024 0.000 0.771 25 G HN 0.492 nan 8.290 nan 0.000 0.545 26 E N 0.268 120.439 120.200 -0.048 0.000 2.028 26 E HA -0.026 4.329 4.350 0.008 0.000 0.191 26 E C 2.947 179.513 176.600 -0.057 0.000 0.988 26 E CA 0.752 57.117 56.400 -0.057 0.000 0.799 26 E CB -0.177 29.480 29.700 -0.073 0.000 0.755 26 E HN 0.315 nan 8.360 nan 0.000 0.447 27 A N 1.057 123.840 122.820 -0.061 0.000 1.917 27 A HA -0.210 4.114 4.320 0.008 0.000 0.219 27 A C 2.113 179.678 177.584 -0.032 0.000 1.182 27 A CA 1.390 53.395 52.037 -0.053 0.000 0.633 27 A CB -0.576 18.384 19.000 -0.066 0.000 0.819 27 A HN 0.334 nan 8.150 nan 0.000 0.448 28 L N -0.521 120.684 121.223 -0.031 0.000 2.179 28 L HA 0.143 4.487 4.340 0.008 0.000 0.208 28 L C 2.356 179.185 176.870 -0.068 0.000 1.096 28 L CA 1.838 56.656 54.840 -0.037 0.000 0.779 28 L CB -0.707 41.342 42.059 -0.017 0.000 0.922 28 L HN 0.287 nan 8.230 nan 0.000 0.443 29 G N -0.919 107.848 108.800 -0.054 0.000 2.408 29 G HA2 -0.194 3.770 3.960 0.008 0.000 0.217 29 G HA3 -0.194 3.770 3.960 0.008 0.000 0.217 29 G C 1.751 176.613 174.900 -0.063 0.000 1.150 29 G CA 0.470 45.535 45.100 -0.058 0.000 0.776 29 G HN 0.321 nan 8.290 nan 0.000 0.542 30 R N -0.634 119.832 120.500 -0.056 0.000 2.073 30 R HA 0.097 4.441 4.340 0.008 0.000 0.229 30 R C 2.485 178.757 176.300 -0.047 0.000 1.120 30 R CA 0.880 56.942 56.100 -0.063 0.000 0.967 30 R CB -0.484 29.783 30.300 -0.054 0.000 0.862 30 R HN 0.373 nan 8.270 nan 0.000 0.436 31 L N 0.929 122.161 121.223 0.016 0.000 2.013 31 L HA -0.201 4.144 4.340 0.008 0.000 0.212 31 L C 1.873 178.748 176.870 0.009 0.000 1.073 31 L CA 1.723 56.633 54.840 0.116 0.000 0.753 31 L CB -0.337 41.768 42.059 0.076 0.000 0.890 31 L HN 0.064 nan 8.230 nan 0.000 0.432 32 L N -1.099 120.086 121.223 -0.063 0.000 2.141 32 L HA -0.096 4.249 4.340 0.008 0.000 0.209 32 L C 2.513 179.318 176.870 -0.108 0.000 1.094 32 L CA 1.761 56.545 54.840 -0.095 0.000 0.763 32 L CB -0.825 41.160 42.059 -0.122 0.000 0.908 32 L HN 0.403 nan 8.230 nan 0.000 0.437 33 V N -2.406 117.441 119.914 -0.111 0.000 2.725 33 V HA -0.050 4.075 4.120 0.008 0.000 0.247 33 V C 2.065 178.044 176.094 -0.192 0.000 1.058 33 V CA 1.078 63.305 62.300 -0.121 0.000 1.080 33 V CB 0.274 32.042 31.823 -0.092 0.000 0.713 33 V HN 0.134 nan 8.190 nan 0.000 0.465 34 V N -0.120 119.623 119.914 -0.286 0.000 2.379 34 V HA -0.023 4.102 4.120 0.008 0.000 0.245 34 V C 1.070 176.763 176.094 -0.668 0.000 1.044 34 V CA 1.361 63.345 62.300 -0.526 0.000 1.036 34 V CB -0.738 30.597 31.823 -0.813 0.000 0.664 34 V HN 0.647 nan 8.190 nan 0.000 0.453 35 Y N 0.048 120.136 120.300 -0.354 0.000 2.915 35 Y HA 0.382 4.935 4.550 0.006 0.000 0.350 35 Y C -1.820 173.526 175.900 -0.923 0.000 1.061 35 Y CA -2.959 54.660 58.100 -0.802 0.000 1.179 35 Y CB 0.309 38.281 38.460 -0.815 0.000 1.180 35 Y HN 0.230 nan 8.280 nan 0.000 0.605 36 P HA -0.160 nan 4.420 nan 0.000 0.220 36 P C 1.263 178.491 177.300 -0.121 0.000 1.148 36 P CA 1.290 64.276 63.100 -0.189 0.000 0.803 36 P CB -0.077 31.602 31.700 -0.036 0.000 0.782 37 W N 0.657 122.020 121.300 0.104 0.000 2.424 37 W HA -0.112 4.552 4.660 0.006 0.000 0.264 37 W C 1.301 177.903 176.519 0.138 0.000 1.229 37 W CA 1.489 58.884 57.345 0.084 0.000 1.208 37 W CB -2.484 27.020 29.460 0.073 0.000 1.127 37 W HN -0.035 nan 8.180 nan 0.000 0.588 38 T N -1.995 112.419 114.554 -0.232 0.000 3.085 38 T HA -0.068 4.286 4.350 0.008 0.000 0.263 38 T C 1.489 176.371 174.700 0.303 0.000 1.127 38 T CA 1.114 63.305 62.100 0.150 0.000 1.103 38 T CB -0.426 68.463 68.868 0.035 0.000 0.921 38 T HN 0.468 nan 8.240 nan 0.000 0.510 39 Q N 0.388 120.270 119.800 0.136 0.000 2.291 39 Q HA 0.051 4.395 4.340 0.008 0.000 0.205 39 Q C 2.485 178.545 176.000 0.100 0.000 0.970 39 Q CA 0.518 56.408 55.803 0.145 0.000 0.876 39 Q CB -0.204 28.564 28.738 0.052 0.000 0.935 39 Q HN 0.464 nan 8.270 nan 0.000 0.455 40 R N 0.149 120.645 120.500 -0.007 0.000 2.127 40 R HA -0.144 4.200 4.340 0.008 0.000 0.238 40 R C 1.127 177.218 176.300 -0.348 0.000 1.134 40 R CA 1.204 57.171 56.100 -0.222 0.000 0.975 40 R CB 0.004 30.047 30.300 -0.428 0.000 0.865 40 R HN 0.249 nan 8.270 nan 0.000 0.447 41 F N -1.644 118.259 119.950 -0.077 0.000 2.789 41 F HA 0.088 4.620 4.527 0.008 0.000 0.300 41 F C 0.584 176.046 175.800 -0.562 0.000 1.132 41 F CA 0.357 58.163 58.000 -0.323 0.000 1.404 41 F CB 0.381 39.112 39.000 -0.448 0.000 1.114 41 F HN -0.111 nan 8.300 nan 0.000 0.584 42 F N -0.796 119.068 119.950 -0.144 0.000 2.841 42 F HA 0.239 4.770 4.527 0.008 0.000 0.358 42 F C 1.472 177.110 175.800 -0.270 0.000 1.261 42 F CA -0.660 57.079 58.000 -0.435 0.000 1.233 42 F CB -0.220 38.414 39.000 -0.611 0.000 1.008 42 F HN -0.178 nan 8.300 nan 0.000 0.507 43 E N 0.945 121.138 120.200 -0.012 0.000 2.086 43 E HA -0.252 4.102 4.350 0.008 0.000 0.200 43 E C 2.352 179.003 176.600 0.084 0.000 1.012 43 E CA 2.285 58.698 56.400 0.023 0.000 0.812 43 E CB 0.097 29.788 29.700 -0.015 0.000 0.743 43 E HN 0.350 nan 8.360 nan 0.000 0.453 44 S N -0.541 115.229 115.700 0.117 0.000 2.469 44 S HA -0.129 4.345 4.470 0.008 0.000 0.238 44 S C 1.644 176.475 174.600 0.384 0.000 0.998 44 S CA 0.583 58.917 58.200 0.223 0.000 0.957 44 S CB -0.443 62.904 63.200 0.244 0.000 0.764 44 S HN 0.205 nan 8.310 nan 0.000 0.514 45 F N 2.916 122.927 119.950 0.102 0.000 2.408 45 F HA 0.301 4.832 4.527 0.008 0.000 0.300 45 F C 2.064 177.893 175.800 0.049 0.000 1.090 45 F CA -0.069 57.980 58.000 0.080 0.000 1.427 45 F CB -1.267 37.787 39.000 0.090 0.000 1.070 45 F HN 0.564 nan 8.300 nan 0.000 0.549 46 G N -0.308 108.633 108.800 0.235 0.000 2.545 46 G HA2 -0.224 3.741 3.960 0.008 0.000 0.211 46 G HA3 -0.224 3.741 3.960 0.008 0.000 0.211 46 G C -0.849 174.111 174.900 0.100 0.000 1.167 46 G CA -0.313 44.864 45.100 0.129 0.000 1.151 46 G HN 0.135 nan 8.290 nan 0.000 0.581 47 D N 1.672 122.114 120.400 0.070 0.000 2.349 47 D HA 0.434 5.078 4.640 0.008 0.000 0.266 47 D C 1.191 177.521 176.300 0.051 0.000 1.293 47 D CA 0.218 54.247 54.000 0.048 0.000 0.926 47 D CB -0.096 40.723 40.800 0.032 0.000 1.090 47 D HN 0.445 nan 8.370 nan 0.000 0.502 48 L N 2.733 123.984 121.223 0.046 0.000 3.267 48 L HA 0.133 4.478 4.340 0.008 0.000 0.289 48 L C 1.406 178.286 176.870 0.017 0.000 1.260 48 L CA -0.193 54.668 54.840 0.035 0.000 1.034 48 L CB 0.343 42.429 42.059 0.045 0.000 1.413 48 L HN 0.201 nan 8.230 nan 0.000 0.594 49 S N 1.016 116.726 115.700 0.016 0.000 2.555 49 S HA 0.003 4.478 4.470 0.008 0.000 0.230 49 S C 0.378 174.980 174.600 0.002 0.000 0.978 49 S CA 0.450 58.656 58.200 0.010 0.000 0.934 49 S CB -0.494 62.713 63.200 0.012 0.000 0.766 49 S HN 0.800 nan 8.310 nan 0.000 0.533 50 N N -1.818 116.880 118.700 -0.003 0.000 3.127 50 N HA 0.502 5.247 4.740 0.008 0.000 0.239 50 N C 0.014 175.515 175.510 -0.016 0.000 1.407 50 N CA -0.250 52.793 53.050 -0.011 0.000 0.891 50 N CB 0.427 38.909 38.487 -0.009 0.000 1.447 50 N HN -0.153 nan 8.380 nan 0.000 0.507 51 A N -0.294 122.511 122.820 -0.025 0.000 2.070 51 A HA -0.117 4.207 4.320 0.008 0.000 0.220 51 A C 1.087 178.655 177.584 -0.025 0.000 1.159 51 A CA 1.495 53.514 52.037 -0.031 0.000 0.656 51 A CB -0.710 18.266 19.000 -0.041 0.000 0.800 51 A HN 0.763 nan 8.150 nan 0.000 0.453 52 D N -0.052 120.337 120.400 -0.020 0.000 2.194 52 D HA 0.031 4.676 4.640 0.008 0.000 0.204 52 D C 2.184 178.477 176.300 -0.012 0.000 0.964 52 D CA 1.116 55.105 54.000 -0.017 0.000 0.846 52 D CB -0.026 40.766 40.800 -0.014 0.000 0.962 52 D HN 0.476 nan 8.370 nan 0.000 0.490 53 A N 1.048 123.864 122.820 -0.007 0.000 1.872 53 A HA -0.084 4.241 4.320 0.008 0.000 0.214 53 A C 2.537 180.124 177.584 0.005 0.000 1.187 53 A CA 0.773 52.811 52.037 0.001 0.000 0.614 53 A CB -0.745 18.260 19.000 0.007 0.000 0.826 53 A HN 0.059 nan 8.150 nan 0.000 0.442 54 V N 0.671 120.585 119.914 0.001 0.000 2.220 54 V HA -0.198 3.927 4.120 0.008 0.000 0.246 54 V C 1.299 177.390 176.094 -0.006 0.000 1.049 54 V CA 1.278 63.578 62.300 0.001 0.000 1.003 54 V CB -0.711 31.100 31.823 -0.019 0.000 0.634 54 V HN 0.496 nan 8.190 nan 0.000 0.444 55 M N -0.045 119.544 119.600 -0.018 0.000 2.219 55 M HA 0.329 4.814 4.480 0.008 0.000 0.353 55 M C 1.384 177.673 176.300 -0.018 0.000 1.304 55 M CA 1.094 56.381 55.300 -0.022 0.000 1.115 55 M CB -0.549 32.033 32.600 -0.029 0.000 1.664 55 M HN 0.535 nan 8.290 nan 0.000 0.459 56 G N 2.820 111.609 108.800 -0.019 0.000 2.241 56 G HA2 -0.244 3.721 3.960 0.008 0.000 0.244 56 G HA3 -0.244 3.721 3.960 0.008 0.000 0.244 56 G C 0.418 175.308 174.900 -0.017 0.000 0.998 56 G CA 0.108 45.197 45.100 -0.018 0.000 0.621 56 G HN 0.733 nan 8.290 nan 0.000 0.519 57 N N 2.028 120.721 118.700 -0.011 0.000 2.427 57 N HA 0.249 4.993 4.740 0.008 0.000 0.269 57 N C -0.609 174.876 175.510 -0.041 0.000 1.235 57 N CA -0.883 52.159 53.050 -0.013 0.000 0.934 57 N CB 1.217 39.715 38.487 0.018 0.000 1.121 57 N HN 0.108 nan 8.380 nan 0.000 0.480 58 P HA -0.156 nan 4.420 nan 0.000 0.217 58 P C 0.726 177.946 177.300 -0.133 0.000 1.151 58 P CA 1.592 64.645 63.100 -0.078 0.000 0.849 58 P CB 0.390 32.046 31.700 -0.073 0.000 0.787 59 K N -0.987 119.268 120.400 -0.242 0.000 2.103 59 K HA -0.019 4.306 4.320 0.008 0.000 0.204 59 K C 1.932 178.293 176.600 -0.399 0.000 1.052 59 K CA 0.746 56.721 56.287 -0.521 0.000 0.945 59 K CB -1.280 30.622 32.500 -0.996 0.000 0.722 59 K HN -0.017 nan 8.250 nan 0.000 0.443 60 V N 1.868 121.733 119.914 -0.081 0.000 2.358 60 V HA -0.247 3.878 4.120 0.008 0.000 0.246 60 V C 1.949 178.095 176.094 0.088 0.000 1.047 60 V CA 1.580 63.975 62.300 0.158 0.000 1.035 60 V CB -0.377 31.507 31.823 0.102 0.000 0.658 60 V HN 0.275 nan 8.190 nan 0.000 0.452 61 K N 0.878 121.285 120.400 0.012 0.000 2.001 61 K HA -0.082 4.242 4.320 0.008 0.000 0.208 61 K C 2.373 178.980 176.600 0.012 0.000 1.048 61 K CA 1.608 57.896 56.287 0.002 0.000 0.932 61 K CB -0.865 31.624 32.500 -0.019 0.000 0.715 61 K HN 0.434 nan 8.250 nan 0.000 0.437 62 A N 1.811 124.630 122.820 -0.002 0.000 1.873 62 A HA -0.262 4.063 4.320 0.008 0.000 0.218 62 A C 2.206 179.841 177.584 0.085 0.000 1.193 62 A CA 2.219 54.267 52.037 0.018 0.000 0.629 62 A CB -1.011 17.979 19.000 -0.016 0.000 0.826 62 A HN 0.473 nan 8.150 nan 0.000 0.447 63 H N -0.371 118.740 119.070 0.068 0.000 2.353 63 H HA -0.030 4.530 4.556 0.008 0.000 0.300 63 H C 2.170 177.599 175.328 0.168 0.000 1.090 63 H CA 1.803 57.967 56.048 0.194 0.000 1.327 63 H CB -0.678 29.334 29.762 0.418 0.000 1.383 63 H HN 0.349 nan 8.280 nan 0.000 0.508 64 G N 0.610 109.401 108.800 -0.016 0.000 2.440 64 G HA2 -0.311 3.654 3.960 0.008 0.000 0.218 64 G HA3 -0.311 3.654 3.960 0.008 0.000 0.218 64 G C 1.535 176.399 174.900 -0.060 0.000 1.154 64 G CA 1.073 46.134 45.100 -0.066 0.000 0.767 64 G HN 0.555 nan 8.290 nan 0.000 0.552 65 K N 0.400 120.787 120.400 -0.022 0.000 2.063 65 K HA -0.085 4.240 4.320 0.008 0.000 0.208 65 K C 2.268 178.879 176.600 0.019 0.000 1.048 65 K CA 1.407 57.699 56.287 0.009 0.000 0.928 65 K CB -0.140 32.371 32.500 0.018 0.000 0.713 65 K HN 0.192 nan 8.250 nan 0.000 0.442 66 K N 1.726 122.114 120.400 -0.019 0.000 2.097 66 K HA -0.085 4.240 4.320 0.008 0.000 0.205 66 K C 2.015 178.624 176.600 0.014 0.000 1.050 66 K CA 1.104 57.395 56.287 0.007 0.000 0.938 66 K CB -0.383 32.130 32.500 0.020 0.000 0.718 66 K HN 0.126 nan 8.250 nan 0.000 0.442 67 V N 0.119 119.995 119.914 -0.063 0.000 2.548 67 V HA -0.102 4.023 4.120 0.008 0.000 0.249 67 V C 1.861 178.056 176.094 0.168 0.000 1.055 67 V CA 1.290 63.628 62.300 0.063 0.000 1.065 67 V CB -0.247 31.595 31.823 0.030 0.000 0.681 67 V HN 0.301 nan 8.190 nan 0.000 0.462 68 L N 0.225 121.535 121.223 0.144 0.000 2.109 68 L HA -0.100 4.245 4.340 0.008 0.000 0.207 68 L C 2.701 179.775 176.870 0.341 0.000 1.086 68 L CA 2.336 57.331 54.840 0.257 0.000 0.760 68 L CB -1.231 40.943 42.059 0.191 0.000 0.910 68 L HN 0.511 nan 8.230 nan 0.000 0.437 69 Q N -0.200 119.736 119.800 0.226 0.000 2.124 69 Q HA -0.171 4.174 4.340 0.008 0.000 0.202 69 Q C 2.060 178.167 176.000 0.179 0.000 0.977 69 Q CA 1.907 57.829 55.803 0.199 0.000 0.850 69 Q CB 0.194 29.008 28.738 0.127 0.000 0.901 69 Q HN 0.439 nan 8.270 nan 0.000 0.429 70 S N 0.279 116.087 115.700 0.181 0.000 2.402 70 S HA -0.100 4.375 4.470 0.008 0.000 0.229 70 S C 1.493 176.220 174.600 0.211 0.000 1.021 70 S CA 0.794 59.089 58.200 0.158 0.000 0.974 70 S CB -0.391 62.948 63.200 0.232 0.000 0.800 70 S HN 0.372 nan 8.310 nan 0.000 0.484 71 F N 2.596 122.647 119.950 0.167 0.000 2.102 71 F HA -0.138 4.393 4.527 0.007 0.000 0.298 71 F C 2.569 178.367 175.800 -0.002 0.000 1.105 71 F CA 1.219 59.298 58.000 0.131 0.000 1.239 71 F CB -0.613 38.455 39.000 0.113 0.000 0.991 71 F HN 0.082 nan 8.300 nan 0.000 0.474 72 S N 0.174 115.974 115.700 0.166 0.000 2.365 72 S HA -0.240 4.235 4.470 0.008 0.000 0.225 72 S C 1.591 176.162 174.600 -0.049 0.000 1.039 72 S CA 1.667 59.894 58.200 0.045 0.000 1.033 72 S CB -0.553 62.825 63.200 0.297 0.000 0.887 72 S HN 0.451 nan 8.310 nan 0.000 0.447 73 D N 1.022 121.392 120.400 -0.050 0.000 2.178 73 D HA -0.034 4.611 4.640 0.008 0.000 0.201 73 D C 2.096 178.290 176.300 -0.176 0.000 0.980 73 D CA 1.107 55.047 54.000 -0.098 0.000 0.842 73 D CB -0.830 39.843 40.800 -0.212 0.000 0.948 73 D HN 0.496 nan 8.370 nan 0.000 0.472 74 G N 0.506 109.136 108.800 -0.283 0.000 2.432 74 G HA2 -0.148 3.817 3.960 0.008 0.000 0.219 74 G HA3 -0.148 3.817 3.960 0.008 0.000 0.219 74 G C 0.681 175.472 174.900 -0.181 0.000 1.135 74 G CA 0.010 44.967 45.100 -0.238 0.000 0.767 74 G HN 0.155 nan 8.290 nan 0.000 0.550 75 L N 0.633 121.698 121.223 -0.262 0.000 2.369 75 L HA 0.330 4.675 4.340 0.008 0.000 0.279 75 L C 0.407 177.199 176.870 -0.130 0.000 1.108 75 L CA -0.413 54.273 54.840 -0.257 0.000 0.852 75 L CB 0.724 42.535 42.059 -0.413 0.000 1.169 75 L HN 0.418 nan 8.230 nan 0.000 0.452 76 K N 3.738 124.069 120.400 -0.115 0.000 5.420 76 K HA -0.247 4.078 4.320 0.008 0.000 0.407 76 K C -0.549 175.947 176.600 -0.174 0.000 1.074 76 K CA 1.632 57.845 56.287 -0.123 0.000 1.247 76 K CB -1.838 30.599 32.500 -0.105 0.000 1.725 76 K HN 0.921 nan 8.250 nan 0.000 0.408 77 H N 1.088 120.088 119.070 -0.116 0.000 1.976 77 H HA 0.012 4.572 4.556 0.007 0.000 0.133 77 H C 0.463 175.727 175.328 -0.106 0.000 0.993 77 H CA 0.164 56.140 56.048 -0.121 0.000 0.480 77 H CB -0.433 29.229 29.762 -0.166 0.000 0.853 77 H HN 0.176 nan 8.280 nan 0.000 0.303 78 L N 1.249 122.461 121.223 -0.019 0.000 2.197 78 L HA -0.186 4.159 4.340 0.008 0.000 0.215 78 L C 1.579 178.432 176.870 -0.028 0.000 1.095 78 L CA 1.929 56.747 54.840 -0.036 0.000 0.764 78 L CB -0.637 41.384 42.059 -0.064 0.000 0.897 78 L HN 0.469 nan 8.230 nan 0.000 0.436 79 D N -1.145 119.234 120.400 -0.035 0.000 2.224 79 D HA -0.096 4.549 4.640 0.008 0.000 0.205 79 D C 0.847 177.129 176.300 -0.030 0.000 0.965 79 D CA 0.707 54.681 54.000 -0.044 0.000 0.852 79 D CB 0.078 40.844 40.800 -0.056 0.000 0.947 79 D HN 0.264 nan 8.370 nan 0.000 0.494 80 N N 0.273 118.971 118.700 -0.005 0.000 2.672 80 N HA 0.125 4.870 4.740 0.008 0.000 0.295 80 N C 0.659 176.169 175.510 -0.001 0.000 1.924 80 N CA -0.067 52.980 53.050 -0.005 0.000 0.851 80 N CB 0.121 38.613 38.487 0.008 0.000 1.281 80 N HN -0.075 nan 8.380 nan 0.000 0.494 81 L N 0.138 121.374 121.223 0.022 0.000 2.156 81 L HA 0.014 4.359 4.340 0.008 0.000 0.208 81 L C 1.711 178.657 176.870 0.127 0.000 1.095 81 L CA 0.833 55.736 54.840 0.106 0.000 0.770 81 L CB 0.015 42.147 42.059 0.122 0.000 0.914 81 L HN 0.177 nan 8.230 nan 0.000 0.439 82 K N 0.204 120.613 120.400 0.015 0.000 2.147 82 K HA -0.100 4.225 4.320 0.008 0.000 0.205 82 K C 1.980 178.522 176.600 -0.096 0.000 1.049 82 K CA 1.351 57.598 56.287 -0.066 0.000 0.936 82 K CB -0.493 31.903 32.500 -0.173 0.000 0.722 82 K HN 0.334 nan 8.250 nan 0.000 0.446 83 G N -0.773 107.970 108.800 -0.095 0.000 2.595 83 G HA2 -0.109 3.856 3.960 0.008 0.000 0.213 83 G HA3 -0.109 3.856 3.960 0.008 0.000 0.213 83 G C 1.340 176.141 174.900 -0.165 0.000 1.141 83 G CA 0.477 45.510 45.100 -0.111 0.000 0.806 83 G HN 0.191 nan 8.290 nan 0.000 0.530 84 T N 1.142 115.544 114.554 -0.252 0.000 2.720 84 T HA -0.096 4.259 4.350 0.008 0.000 0.268 84 T C 1.715 176.081 174.700 -0.556 0.000 1.037 84 T CA 0.953 62.739 62.100 -0.523 0.000 1.144 84 T CB -0.280 68.139 68.868 -0.749 0.000 0.864 84 T HN 0.232 nan 8.240 nan 0.000 0.444 85 F N 0.713 120.577 119.950 -0.144 0.000 2.749 85 F HA 0.495 5.027 4.527 0.009 0.000 0.300 85 F C 2.256 178.016 175.800 -0.067 0.000 1.103 85 F CA -0.519 57.414 58.000 -0.111 0.000 1.342 85 F CB -0.536 38.386 39.000 -0.130 0.000 1.098 85 F HN 0.079 nan 8.300 nan 0.000 0.586 86 A N 0.233 123.085 122.820 0.054 0.000 1.997 86 A HA -0.273 4.052 4.320 0.008 0.000 0.221 86 A C 2.365 179.984 177.584 0.058 0.000 1.172 86 A CA 1.936 54.002 52.037 0.048 0.000 0.645 86 A CB -0.570 18.422 19.000 -0.012 0.000 0.813 86 A HN 0.340 nan 8.150 nan 0.000 0.454 87 K N -0.669 119.748 120.400 0.028 0.000 2.031 87 K HA 0.047 4.372 4.320 0.008 0.000 0.205 87 K C 1.860 178.495 176.600 0.059 0.000 1.049 87 K CA 1.119 57.420 56.287 0.024 0.000 0.939 87 K CB -0.237 32.259 32.500 -0.008 0.000 0.717 87 K HN 0.501 nan 8.250 nan 0.000 0.438 88 L N 0.409 121.699 121.223 0.112 0.000 2.201 88 L HA -0.122 4.223 4.340 0.008 0.000 0.212 88 L C 2.542 179.569 176.870 0.262 0.000 1.105 88 L CA 0.836 55.793 54.840 0.195 0.000 0.775 88 L CB -0.298 41.936 42.059 0.292 0.000 0.913 88 L HN 0.233 nan 8.230 nan 0.000 0.440 89 S N 0.369 116.189 115.700 0.201 0.000 2.383 89 S HA -0.197 4.277 4.470 0.008 0.000 0.227 89 S C 1.827 176.526 174.600 0.164 0.000 1.026 89 S CA 1.497 59.828 58.200 0.220 0.000 0.981 89 S CB -0.063 63.268 63.200 0.219 0.000 0.818 89 S HN 0.662 nan 8.310 nan 0.000 0.472 90 E N 0.769 121.019 120.200 0.084 0.000 2.216 90 E HA 0.010 4.364 4.350 0.008 0.000 0.192 90 E C 2.187 178.765 176.600 -0.038 0.000 0.988 90 E CA 0.519 56.918 56.400 -0.002 0.000 0.834 90 E CB -0.482 29.217 29.700 -0.001 0.000 0.772 90 E HN 0.420 nan 8.360 nan 0.000 0.479 91 L N 1.010 122.221 121.223 -0.020 0.000 2.046 91 L HA -0.179 4.166 4.340 0.008 0.000 0.208 91 L C 1.846 178.596 176.870 -0.200 0.000 1.077 91 L CA 2.128 56.900 54.840 -0.114 0.000 0.747 91 L CB -0.493 41.493 42.059 -0.122 0.000 0.896 91 L HN 0.241 nan 8.230 nan 0.000 0.432 92 H N -1.894 117.199 119.070 0.037 0.000 2.363 92 H HA -0.176 4.385 4.556 0.009 0.000 0.301 92 H C 2.471 177.822 175.328 0.039 0.000 1.074 92 H CA 1.980 58.101 56.048 0.121 0.000 1.354 92 H CB -0.146 29.843 29.762 0.378 0.000 1.397 92 H HN 0.454 nan 8.280 nan 0.000 0.516 93 C N 0.470 119.745 119.300 -0.041 0.000 2.508 93 C HA -0.103 4.362 4.460 0.008 0.000 0.280 93 C C 2.124 176.886 174.990 -0.380 0.000 1.262 93 C CA 1.339 60.056 59.018 -0.502 0.000 1.706 93 C CB -0.464 26.736 27.740 -0.899 0.000 2.078 93 C HN 0.596 nan 8.230 nan 0.000 0.480 94 D N -0.949 119.270 120.400 -0.302 0.000 2.301 94 D HA -0.021 4.624 4.640 0.008 0.000 0.206 94 D C 2.012 178.094 176.300 -0.364 0.000 0.979 94 D CA 0.691 54.526 54.000 -0.275 0.000 0.874 94 D CB -0.300 40.417 40.800 -0.138 0.000 0.968 94 D HN 0.475 nan 8.370 nan 0.000 0.510 95 Q N 0.512 120.131 119.800 -0.301 0.000 2.200 95 Q HA 0.140 4.485 4.340 0.008 0.000 0.197 95 Q C 2.058 177.910 176.000 -0.246 0.000 0.953 95 Q CA 0.686 56.355 55.803 -0.224 0.000 0.851 95 Q CB 0.153 28.813 28.738 -0.130 0.000 0.938 95 Q HN 0.184 nan 8.270 nan 0.000 0.488 96 L N -1.122 119.956 121.223 -0.241 0.000 2.416 96 L HA 0.143 4.488 4.340 0.008 0.000 0.216 96 L C -0.109 176.814 176.870 0.088 0.000 1.098 96 L CA 0.201 55.008 54.840 -0.055 0.000 0.840 96 L CB -0.080 41.907 42.059 -0.119 0.000 0.981 96 L HN 0.334 nan 8.230 nan 0.000 0.462 97 H N -0.878 118.265 119.070 0.123 0.000 2.826 97 H HA -0.098 4.462 4.556 0.008 0.000 0.306 97 H C -0.257 175.184 175.328 0.188 0.000 1.235 97 H CA 0.109 56.266 56.048 0.182 0.000 1.150 97 H CB -2.025 27.860 29.762 0.205 0.000 1.409 97 H HN 0.081 nan 8.280 nan 0.000 0.420 98 V N 1.738 121.686 119.914 0.058 0.000 2.408 98 V HA 0.019 4.144 4.120 0.008 0.000 0.267 98 V C 1.174 177.190 176.094 -0.131 0.000 1.047 98 V CA -0.260 61.881 62.300 -0.265 0.000 0.937 98 V CB 1.645 33.263 31.823 -0.341 0.000 0.999 98 V HN 0.318 nan 8.190 nan 0.000 0.472 99 D N 7.084 127.406 120.400 -0.130 0.000 2.443 99 D HA 0.063 4.708 4.640 0.008 0.000 0.239 99 D C -1.635 174.280 176.300 -0.643 0.000 1.136 99 D CA -1.263 52.599 54.000 -0.230 0.000 0.879 99 D CB 2.077 42.805 40.800 -0.119 0.000 1.195 99 D HN 0.241 nan 8.370 nan 0.000 0.443 100 P HA -0.092 nan 4.420 nan 0.000 0.222 100 P C 0.990 177.905 177.300 -0.642 0.000 1.147 100 P CA 0.592 63.069 63.100 -1.037 0.000 0.790 100 P CB 0.236 31.517 31.700 -0.697 0.000 0.780 101 E N -0.240 119.720 120.200 -0.399 0.000 2.204 101 E HA -0.134 4.221 4.350 0.008 0.000 0.194 101 E C 1.324 177.795 176.600 -0.215 0.000 0.989 101 E CA 0.685 56.947 56.400 -0.230 0.000 0.824 101 E CB -0.300 29.305 29.700 -0.158 0.000 0.756 101 E HN 0.315 nan 8.360 nan 0.000 0.477 102 N N 0.155 118.677 118.700 -0.296 0.000 2.453 102 N HA -0.112 4.633 4.740 0.008 0.000 0.183 102 N C 1.400 176.816 175.510 -0.157 0.000 1.041 102 N CA 0.545 53.474 53.050 -0.200 0.000 0.900 102 N CB -0.181 38.210 38.487 -0.160 0.000 0.961 102 N HN 0.156 nan 8.380 nan 0.000 0.443 103 F N 1.591 121.456 119.950 -0.141 0.000 2.234 103 F HA 0.002 4.533 4.527 0.007 0.000 0.299 103 F C 2.202 177.940 175.800 -0.104 0.000 1.087 103 F CA 0.572 58.484 58.000 -0.145 0.000 1.340 103 F CB -0.375 38.513 39.000 -0.188 0.000 1.031 103 F HN -0.111 nan 8.300 nan 0.000 0.500 104 R N 0.333 120.864 120.500 0.051 0.000 2.062 104 R HA -0.009 4.336 4.340 0.008 0.000 0.229 104 R C 2.319 178.601 176.300 -0.030 0.000 1.128 104 R CA 0.896 57.004 56.100 0.013 0.000 0.960 104 R CB -1.177 29.116 30.300 -0.012 0.000 0.855 104 R HN 0.245 nan 8.270 nan 0.000 0.432 105 L N -0.045 121.112 121.223 -0.110 0.000 2.083 105 L HA -0.133 4.212 4.340 0.008 0.000 0.209 105 L C 2.064 178.856 176.870 -0.131 0.000 1.083 105 L CA 0.755 55.455 54.840 -0.233 0.000 0.752 105 L CB -0.538 41.195 42.059 -0.544 0.000 0.899 105 L HN 0.146 nan 8.230 nan 0.000 0.433 106 L N 0.410 121.599 121.223 -0.056 0.000 2.156 106 L HA 0.006 4.351 4.340 0.008 0.000 0.208 106 L C 2.349 179.208 176.870 -0.017 0.000 1.095 106 L CA 1.797 56.632 54.840 -0.007 0.000 0.770 106 L CB -1.076 41.007 42.059 0.040 0.000 0.914 106 L HN 0.112 nan 8.230 nan 0.000 0.439 107 G N -0.537 108.266 108.800 0.004 0.000 2.446 107 G HA2 -0.324 3.641 3.960 0.008 0.000 0.217 107 G HA3 -0.324 3.641 3.960 0.008 0.000 0.217 107 G C 1.441 176.344 174.900 0.005 0.000 1.168 107 G CA 0.844 45.947 45.100 0.005 0.000 0.771 107 G HN 0.439 nan 8.290 nan 0.000 0.551 108 N N 0.175 118.890 118.700 0.025 0.000 2.244 108 N HA -0.061 4.683 4.740 0.008 0.000 0.183 108 N C 2.223 177.751 175.510 0.031 0.000 1.016 108 N CA 0.719 53.796 53.050 0.044 0.000 0.866 108 N CB -0.231 38.292 38.487 0.061 0.000 0.980 108 N HN 0.201 nan 8.380 nan 0.000 0.430 109 V N 0.798 120.731 119.914 0.031 0.000 2.667 109 V HA -0.081 4.044 4.120 0.008 0.000 0.252 109 V C 2.091 178.151 176.094 -0.056 0.000 1.065 109 V CA 0.803 63.119 62.300 0.027 0.000 1.083 109 V CB -0.248 31.621 31.823 0.077 0.000 0.692 109 V HN 0.168 nan 8.190 nan 0.000 0.468 110 I N -0.665 119.846 120.570 -0.098 0.000 2.286 110 I HA -0.165 4.010 4.170 0.008 0.000 0.245 110 I C 2.316 178.306 176.117 -0.212 0.000 1.104 110 I CA 1.101 62.299 61.300 -0.171 0.000 1.397 110 I CB -0.173 37.668 38.000 -0.265 0.000 1.072 110 I HN 0.082 nan 8.210 nan 0.000 0.417 111 V N 0.544 120.366 119.914 -0.153 0.000 2.332 111 V HA -0.260 3.865 4.120 0.008 0.000 0.248 111 V C 2.487 178.424 176.094 -0.261 0.000 1.055 111 V CA 2.046 64.232 62.300 -0.191 0.000 1.038 111 V CB -0.595 31.256 31.823 0.046 0.000 0.651 111 V HN 0.508 nan 8.190 nan 0.000 0.450 112 V N -1.568 118.265 119.914 -0.136 0.000 2.667 112 V HA -0.089 4.036 4.120 0.008 0.000 0.252 112 V C 2.112 178.090 176.094 -0.193 0.000 1.065 112 V CA 1.865 64.086 62.300 -0.131 0.000 1.083 112 V CB -0.130 31.664 31.823 -0.048 0.000 0.692 112 V HN 0.290 nan 8.190 nan 0.000 0.468 113 V N 0.227 120.017 119.914 -0.206 0.000 2.548 113 V HA -0.084 4.041 4.120 0.008 0.000 0.249 113 V C 2.540 178.450 176.094 -0.307 0.000 1.055 113 V CA 2.028 64.204 62.300 -0.207 0.000 1.065 113 V CB -0.351 31.370 31.823 -0.169 0.000 0.681 113 V HN 0.513 nan 8.190 nan 0.000 0.462 114 L N -0.042 120.894 121.223 -0.479 0.000 2.109 114 L HA -0.075 4.270 4.340 0.008 0.000 0.207 114 L C 2.730 179.145 176.870 -0.759 0.000 1.086 114 L CA 1.388 55.819 54.840 -0.680 0.000 0.760 114 L CB -0.758 40.654 42.059 -1.079 0.000 0.910 114 L HN 0.353 nan 8.230 nan 0.000 0.437 115 A N -0.010 122.317 122.820 -0.822 0.000 1.902 115 A HA -0.235 4.089 4.320 0.008 0.000 0.217 115 A C 2.431 179.921 177.584 -0.156 0.000 1.181 115 A CA 1.536 53.361 52.037 -0.353 0.000 0.623 115 A CB -0.546 18.386 19.000 -0.112 0.000 0.818 115 A HN 0.289 nan 8.150 nan 0.000 0.443 116 R N -1.045 119.354 120.500 -0.169 0.000 2.148 116 R HA -0.047 4.298 4.340 0.008 0.000 0.227 116 R C 2.295 178.537 176.300 -0.097 0.000 1.103 116 R CA 1.447 57.483 56.100 -0.107 0.000 0.983 116 R CB -0.079 30.157 30.300 -0.106 0.000 0.874 116 R HN 0.515 nan 8.270 nan 0.000 0.451 117 R N -1.125 119.294 120.500 -0.135 0.000 2.123 117 R HA 0.073 4.418 4.340 0.008 0.000 0.209 117 R C 1.615 177.868 176.300 -0.078 0.000 1.078 117 R CA 0.325 56.358 56.100 -0.113 0.000 1.028 117 R CB 0.136 30.343 30.300 -0.154 0.000 0.939 117 R HN 0.054 nan 8.270 nan 0.000 0.463 118 L N 0.085 121.262 121.223 -0.077 0.000 2.509 118 L HA 0.236 4.581 4.340 0.008 0.000 0.222 118 L C 1.441 178.356 176.870 0.075 0.000 1.123 118 L CA 1.112 55.955 54.840 0.005 0.000 0.856 118 L CB -0.415 41.666 42.059 0.036 0.000 0.985 118 L HN 0.377 nan 8.230 nan 0.000 0.456 119 G N -0.147 108.690 108.800 0.062 0.000 2.699 119 G HA2 -0.535 3.429 3.960 0.008 0.000 0.347 119 G HA3 -0.535 3.429 3.960 0.008 0.000 0.347 119 G C 1.390 176.394 174.900 0.173 0.000 1.225 119 G CA 1.011 46.167 45.100 0.092 0.000 0.973 119 G HN 0.372 nan 8.290 nan 0.000 0.551 120 H N 1.913 121.020 119.070 0.062 0.000 2.421 120 H HA -0.035 4.526 4.556 0.009 0.000 0.298 120 H C 2.455 177.825 175.328 0.071 0.000 1.087 120 H CA 2.067 58.150 56.048 0.057 0.000 1.330 120 H CB -0.464 29.319 29.762 0.036 0.000 1.388 120 H HN 0.499 nan 8.280 nan 0.000 0.526 121 D N -0.220 120.312 120.400 0.221 0.000 2.182 121 D HA -0.181 4.464 4.640 0.008 0.000 0.201 121 D C 0.530 176.947 176.300 0.195 0.000 0.986 121 D CA 0.598 54.693 54.000 0.158 0.000 0.847 121 D CB -0.510 40.368 40.800 0.131 0.000 0.942 121 D HN 0.231 nan 8.370 nan 0.000 0.467 122 F N 2.408 122.406 119.950 0.080 0.000 2.666 122 F HA 0.079 4.612 4.527 0.009 0.000 0.362 122 F C 0.555 176.404 175.800 0.081 0.000 1.190 122 F CA -0.912 57.124 58.000 0.060 0.000 1.328 122 F CB -0.760 38.238 39.000 -0.003 0.000 1.682 122 F HN -0.139 nan 8.300 nan 0.000 0.623 123 N N 1.124 119.775 118.700 -0.081 0.000 2.379 123 N HA 0.302 5.047 4.740 0.008 0.000 0.260 123 N C -2.147 173.279 175.510 -0.139 0.000 1.254 123 N CA -1.662 51.371 53.050 -0.028 0.000 0.958 123 N CB -0.011 38.517 38.487 0.068 0.000 1.208 123 N HN -0.063 nan 8.380 nan 0.000 0.532 124 P HA -0.141 nan 4.420 nan 0.000 0.218 124 P C 0.139 177.395 177.300 -0.073 0.000 1.146 124 P CA 1.272 64.335 63.100 -0.063 0.000 0.813 124 P CB 0.106 31.796 31.700 -0.017 0.000 0.778 125 D N -0.916 119.446 120.400 -0.063 0.000 2.120 125 D HA -0.090 4.555 4.640 0.008 0.000 0.202 125 D C 2.003 178.266 176.300 -0.061 0.000 0.972 125 D CA 1.484 55.458 54.000 -0.044 0.000 0.837 125 D CB -0.341 40.445 40.800 -0.023 0.000 0.989 125 D HN 0.120 nan 8.370 nan 0.000 0.469 126 V N -0.188 119.662 119.914 -0.106 0.000 2.427 126 V HA -0.212 3.913 4.120 0.008 0.000 0.248 126 V C 2.338 178.363 176.094 -0.115 0.000 1.051 126 V CA 1.560 63.818 62.300 -0.071 0.000 1.048 126 V CB -0.801 30.985 31.823 -0.063 0.000 0.666 126 V HN 0.054 nan 8.190 nan 0.000 0.456 127 Q N 0.740 120.265 119.800 -0.459 0.000 2.112 127 Q HA -0.217 4.127 4.340 0.008 0.000 0.206 127 Q C 2.240 178.271 176.000 0.052 0.000 0.987 127 Q CA 2.450 58.084 55.803 -0.282 0.000 0.858 127 Q CB -0.418 28.181 28.738 -0.232 0.000 0.905 127 Q HN 0.781 nan 8.270 nan 0.000 0.420 128 A N 0.193 123.020 122.820 0.011 0.000 1.969 128 A HA -0.018 4.307 4.320 0.008 0.000 0.218 128 A C 2.151 179.764 177.584 0.048 0.000 1.169 128 A CA 1.394 53.454 52.037 0.038 0.000 0.635 128 A CB -0.618 18.387 19.000 0.008 0.000 0.810 128 A HN 0.538 nan 8.150 nan 0.000 0.445 129 A N -1.170 121.669 122.820 0.031 0.000 1.872 129 A HA 0.109 4.434 4.320 0.008 0.000 0.214 129 A C 1.881 179.442 177.584 -0.038 0.000 1.187 129 A CA 1.200 53.217 52.037 -0.034 0.000 0.614 129 A CB -0.696 18.252 19.000 -0.086 0.000 0.826 129 A HN 0.413 nan 8.150 nan 0.000 0.442 130 F N 0.455 120.461 119.950 0.093 0.000 2.216 130 F HA -0.188 4.341 4.527 0.004 0.000 0.300 130 F C 2.673 178.567 175.800 0.157 0.000 1.085 130 F CA 1.632 59.738 58.000 0.177 0.000 1.326 130 F CB -0.064 39.130 39.000 0.323 0.000 1.027 130 F HN 0.212 nan 8.300 nan 0.000 0.497 131 Q N 0.423 120.390 119.800 0.278 0.000 2.224 131 Q HA -0.154 4.191 4.340 0.008 0.000 0.203 131 Q C 2.093 178.171 176.000 0.130 0.000 0.970 131 Q CA 1.095 57.014 55.803 0.194 0.000 0.865 131 Q CB -0.332 28.489 28.738 0.139 0.000 0.922 131 Q HN 0.460 nan 8.270 nan 0.000 0.445 132 K N -0.099 120.353 120.400 0.086 0.000 2.057 132 K HA -0.050 4.275 4.320 0.008 0.000 0.206 132 K C 2.191 178.814 176.600 0.037 0.000 1.050 132 K CA 1.010 57.322 56.287 0.042 0.000 0.935 132 K CB -0.032 32.471 32.500 0.005 0.000 0.715 132 K HN 0.011 nan 8.250 nan 0.000 0.439 133 V N 1.642 121.578 119.914 0.037 0.000 2.270 133 V HA -0.208 3.917 4.120 0.008 0.000 0.245 133 V C 2.449 178.611 176.094 0.114 0.000 1.043 133 V CA 1.909 64.223 62.300 0.024 0.000 1.014 133 V CB -0.492 31.325 31.823 -0.011 0.000 0.645 133 V HN 0.256 nan 8.190 nan 0.000 0.447 134 V N -0.383 119.674 119.914 0.239 0.000 2.626 134 V HA -0.079 4.046 4.120 0.008 0.000 0.252 134 V C 2.338 178.504 176.094 0.120 0.000 1.067 134 V CA 1.928 64.385 62.300 0.261 0.000 1.081 134 V CB -0.828 31.140 31.823 0.241 0.000 0.686 134 V HN 0.381 nan 8.190 nan 0.000 0.468 135 A N 1.148 124.019 122.820 0.086 0.000 1.898 135 A HA 0.132 4.457 4.320 0.008 0.000 0.216 135 A C 2.400 179.989 177.584 0.009 0.000 1.181 135 A CA 1.695 53.759 52.037 0.046 0.000 0.620 135 A CB -1.511 17.515 19.000 0.043 0.000 0.819 135 A HN 0.713 nan 8.150 nan 0.000 0.442 136 G N -0.104 108.694 108.800 -0.003 0.000 2.514 136 G HA2 -0.206 3.759 3.960 0.008 0.000 0.217 136 G HA3 -0.206 3.759 3.960 0.008 0.000 0.217 136 G C 1.537 176.367 174.900 -0.116 0.000 1.198 136 G CA 1.508 46.585 45.100 -0.039 0.000 0.780 136 G HN 0.327 nan 8.290 nan 0.000 0.565 137 V N 1.665 121.469 119.914 -0.184 0.000 2.324 137 V HA -0.224 3.901 4.120 0.008 0.000 0.250 137 V C 3.324 179.148 176.094 -0.451 0.000 1.060 137 V CA 2.327 64.356 62.300 -0.451 0.000 1.042 137 V CB -0.984 30.624 31.823 -0.359 0.000 0.650 137 V HN 0.520 nan 8.190 nan 0.000 0.450 138 A N -0.250 122.446 122.820 -0.207 0.000 1.929 138 A HA -0.203 4.122 4.320 0.008 0.000 0.216 138 A C 2.035 179.564 177.584 -0.092 0.000 1.176 138 A CA 1.945 53.901 52.037 -0.134 0.000 0.628 138 A CB -0.729 18.298 19.000 0.045 0.000 0.816 138 A HN 0.580 nan 8.150 nan 0.000 0.444 139 N N 0.016 118.677 118.700 -0.064 0.000 2.244 139 N HA -0.037 4.708 4.740 0.008 0.000 0.183 139 N C 1.692 177.203 175.510 0.002 0.000 1.016 139 N CA 1.413 54.458 53.050 -0.008 0.000 0.866 139 N CB -0.225 38.265 38.487 0.004 0.000 0.980 139 N HN 0.421 nan 8.380 nan 0.000 0.430 140 A N -0.028 122.741 122.820 -0.084 0.000 1.898 140 A HA 0.056 4.381 4.320 0.008 0.000 0.214 140 A C 1.953 179.497 177.584 -0.066 0.000 1.183 140 A CA 0.643 52.654 52.037 -0.044 0.000 0.622 140 A CB -0.470 18.495 19.000 -0.057 0.000 0.824 140 A HN 0.263 nan 8.150 nan 0.000 0.444 141 L N -0.826 120.202 121.223 -0.326 0.000 2.465 141 L HA -0.050 4.295 4.340 0.008 0.000 0.224 141 L C 2.456 179.282 176.870 -0.073 0.000 1.145 141 L CA 0.697 55.270 54.840 -0.446 0.000 0.834 141 L CB -0.259 41.053 42.059 -1.246 0.000 0.944 141 L HN 0.462 nan 8.230 nan 0.000 0.451 142 A N -1.762 121.117 122.820 0.100 0.000 2.267 142 A HA -0.090 4.234 4.320 0.008 0.000 0.213 142 A C 2.080 179.888 177.584 0.373 0.000 1.192 142 A CA -0.007 52.190 52.037 0.266 0.000 0.851 142 A CB -0.508 18.553 19.000 0.101 0.000 0.881 142 A HN 0.402 nan 8.150 nan 0.000 0.494 143 H N 0.671 119.867 119.070 0.210 0.000 2.299 143 H HA -0.032 4.529 4.556 0.007 0.000 0.302 143 H C 1.175 176.615 175.328 0.186 0.000 1.078 143 H CA 1.837 57.982 56.048 0.161 0.000 1.323 143 H CB -0.002 29.817 29.762 0.096 0.000 1.381 143 H HN 0.261 nan 8.280 nan 0.000 0.498 144 K N 0.425 120.967 120.400 0.237 0.000 2.616 144 K HA -0.029 4.296 4.320 0.008 0.000 0.192 144 K C 0.973 177.589 176.600 0.025 0.000 1.031 144 K CA 0.067 56.408 56.287 0.090 0.000 1.004 144 K CB -0.349 32.221 32.500 0.117 0.000 0.810 144 K HN 0.287 nan 8.250 nan 0.000 0.497 145 Y N -0.609 119.740 120.300 0.082 0.000 2.392 145 Y HA -0.005 4.551 4.550 0.009 0.000 0.249 145 Y C 1.505 177.563 175.900 0.264 0.000 1.032 145 Y CA 1.206 59.402 58.100 0.160 0.000 1.040 145 Y CB -0.083 38.441 38.460 0.108 0.000 1.029 145 Y HN 0.077 nan 8.280 nan 0.000 0.470 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.561 4.556 0.008 0.000 0.296 146 H CA 0.000 56.060 56.048 0.020 0.000 1.023 146 H CB 0.000 29.792 29.762 0.050 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496