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 1gv3_1_B DATA FIRST_RESID 25 DATA SEQUENCE SIGFIDRQLG TNPAELPPLP YGYDALEKAI DAETMKLHHD KHHAAYVNNL DATA SEQUENCE NNALKKHPEL QNSSVEALLR DLNSVPEDIR TTVRNNGGGH LNHTIFWQIM DATA SEQUENCE SPDGGGQPTG DIAQEINQTF GSFEEFKKQF NQAGGDRFGS GWVWLVRNPQ DATA SEQUENCE GQLQVVSTPN QDNPIMEGSY PIMGNDVWEH AYYLRYQNRR PEYLNNWWNV DATA SEQUENCE VNWSEINRRT QASR 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.608 174.600 0.013 0.000 1.055 25 S CA 0.000 58.229 58.200 0.048 0.000 1.107 25 S CB 0.000 63.256 63.200 0.094 0.000 0.593 26 I N 1.724 122.230 120.570 -0.107 0.000 3.812 26 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 26 I C 2.448 178.401 176.117 -0.272 0.000 1.206 26 I CA 1.221 62.347 61.300 -0.290 0.000 1.370 26 I CB -1.314 36.447 38.000 -0.398 0.000 1.328 26 I HN 0.893 nan 8.210 nan 0.000 0.453 27 G N 1.683 110.321 108.800 -0.270 0.000 2.453 27 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 27 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 27 G C 0.552 175.163 174.900 -0.482 0.000 1.201 27 G CA 0.616 45.453 45.100 -0.439 0.000 0.784 27 G HN 0.184 nan 8.290 nan 0.000 0.545 28 F N -1.332 118.617 119.950 -0.003 0.000 2.523 28 F HA 0.523 5.050 4.527 -0.000 0.000 0.329 28 F C 1.186 177.019 175.800 0.054 0.000 1.061 28 F CA -0.976 57.047 58.000 0.038 0.000 0.967 28 F CB 1.956 40.980 39.000 0.040 0.000 1.218 28 F HN -0.156 nan 8.300 nan 0.000 0.480 29 I N 0.697 121.433 120.570 0.277 0.000 2.500 29 I HA -0.172 3.998 4.170 -0.000 0.000 0.252 29 I C 1.805 178.019 176.117 0.161 0.000 1.142 29 I CA 1.013 62.434 61.300 0.202 0.000 1.451 29 I CB -0.213 37.891 38.000 0.173 0.000 1.093 29 I HN 0.649 nan 8.210 nan 0.000 0.430 30 D N 1.601 122.092 120.400 0.152 0.000 2.327 30 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 30 D C 0.901 177.253 176.300 0.086 0.000 0.989 30 D CA 0.126 54.182 54.000 0.094 0.000 0.873 30 D CB 0.281 41.113 40.800 0.053 0.000 0.955 30 D HN 0.405 nan 8.370 nan 0.000 0.515 31 R N -0.533 120.045 120.500 0.129 0.000 2.799 31 R HA 0.469 4.809 4.340 -0.000 0.000 0.270 31 R C -0.983 175.426 176.300 0.181 0.000 1.010 31 R CA -0.886 55.282 56.100 0.113 0.000 0.916 31 R CB 1.338 31.667 30.300 0.048 0.000 1.228 31 R HN -0.207 nan 8.270 nan 0.000 0.469 32 Q N 0.878 120.754 119.800 0.127 0.000 2.260 32 Q HA 0.341 4.681 4.340 -0.000 0.000 0.238 32 Q C -0.455 175.633 176.000 0.147 0.000 0.948 32 Q CA -0.787 55.081 55.803 0.108 0.000 0.895 32 Q CB 1.477 30.249 28.738 0.056 0.000 1.218 32 Q HN 0.400 nan 8.270 nan 0.000 0.470 33 L N 2.015 123.293 121.223 0.090 0.000 2.385 33 L HA 0.182 4.522 4.340 -0.000 0.000 0.281 33 L C 0.695 177.627 176.870 0.102 0.000 1.106 33 L CA -0.334 54.562 54.840 0.094 0.000 0.856 33 L CB 0.062 42.064 42.059 -0.095 0.000 1.186 33 L HN 0.702 nan 8.230 nan 0.000 0.453 34 G N 1.449 110.332 108.800 0.139 0.000 2.569 34 G HA2 0.287 4.246 3.960 -0.000 0.000 0.249 34 G HA3 0.287 4.246 3.960 -0.000 0.000 0.249 34 G C 0.725 175.700 174.900 0.126 0.000 1.216 34 G CA 0.031 45.198 45.100 0.111 0.000 0.845 34 G HN 0.695 nan 8.290 nan 0.000 0.568 35 T N -2.226 112.384 114.554 0.093 0.000 3.145 35 T HA 0.187 4.537 4.350 -0.000 0.000 0.281 35 T C 0.461 175.201 174.700 0.066 0.000 1.003 35 T CA -0.460 61.693 62.100 0.089 0.000 0.901 35 T CB 0.154 69.068 68.868 0.077 0.000 1.112 35 T HN 0.365 nan 8.240 nan 0.000 0.535 36 N N 3.301 122.036 118.700 0.059 0.000 2.813 36 N HA 0.389 5.129 4.740 -0.000 0.000 0.282 36 N C -2.553 172.980 175.510 0.039 0.000 1.748 36 N CA -1.230 51.846 53.050 0.044 0.000 0.860 36 N CB 0.915 39.425 38.487 0.038 0.000 1.204 36 N HN 0.406 nan 8.380 nan 0.000 0.490 37 P HA 0.555 nan 4.420 nan 0.000 0.286 37 P C -0.934 176.404 177.300 0.062 0.000 1.292 37 P CA -0.696 62.429 63.100 0.042 0.000 0.842 37 P CB 1.157 32.872 31.700 0.025 0.000 1.207 38 A N 0.546 123.404 122.820 0.063 0.000 2.440 38 A HA 0.318 4.638 4.320 -0.000 0.000 0.251 38 A C 0.034 177.645 177.584 0.044 0.000 1.089 38 A CA -0.177 51.919 52.037 0.099 0.000 0.779 38 A CB -0.220 18.821 19.000 0.069 0.000 1.022 38 A HN 0.555 nan 8.150 nan 0.000 0.492 39 E N 0.826 121.095 120.200 0.115 0.000 2.238 39 E HA 0.380 4.730 4.350 -0.000 0.000 0.267 39 E C -1.318 175.316 176.600 0.056 0.000 0.887 39 E CA -0.962 55.475 56.400 0.062 0.000 0.769 39 E CB 2.185 31.942 29.700 0.095 0.000 1.187 39 E HN 0.549 nan 8.360 nan 0.000 0.416 40 L N 4.467 125.652 121.223 -0.063 0.000 2.369 40 L HA 0.305 4.645 4.340 -0.000 0.000 0.279 40 L C -2.491 174.391 176.870 0.020 0.000 1.108 40 L CA -1.366 53.378 54.840 -0.160 0.000 0.852 40 L CB 0.125 42.016 42.059 -0.280 0.000 1.169 40 L HN 0.282 nan 8.230 nan 0.000 0.452 41 P HA 0.343 nan 4.420 nan 0.000 0.281 41 P C -2.592 174.871 177.300 0.271 0.000 1.252 41 P CA -1.175 62.092 63.100 0.279 0.000 0.778 41 P CB 0.281 32.271 31.700 0.482 0.000 0.895 42 P HA 0.127 nan 4.420 nan 0.000 0.272 42 P C -0.206 176.957 177.300 -0.228 0.000 1.223 42 P CA -0.177 62.913 63.100 -0.017 0.000 0.784 42 P CB 0.502 32.173 31.700 -0.049 0.000 0.923 43 L N 4.389 125.224 121.223 -0.647 0.000 2.453 43 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 43 L C -1.147 175.324 176.870 -0.666 0.000 1.182 43 L CA -1.060 53.271 54.840 -0.848 0.000 0.858 43 L CB 0.314 41.656 42.059 -1.196 0.000 1.120 43 L HN 0.380 nan 8.230 nan 0.000 0.474 44 P HA -0.012 nan 4.420 nan 0.000 0.233 44 P C -1.170 175.906 177.300 -0.373 0.000 1.167 44 P CA 0.865 63.710 63.100 -0.424 0.000 0.770 44 P CB 0.158 31.723 31.700 -0.224 0.000 0.837 45 Y N -4.201 116.003 120.300 -0.160 0.000 2.715 45 Y HA 0.740 5.290 4.550 -0.000 0.000 0.331 45 Y C 0.648 176.396 175.900 -0.254 0.000 1.197 45 Y CA -2.075 55.933 58.100 -0.153 0.000 1.079 45 Y CB 0.131 38.529 38.460 -0.102 0.000 1.298 45 Y HN -0.261 nan 8.280 nan 0.000 0.477 46 G N -0.408 108.426 108.800 0.057 0.000 2.594 46 G HA2 0.127 4.087 3.960 -0.000 0.000 0.243 46 G HA3 0.127 4.087 3.960 -0.000 0.000 0.243 46 G C -0.559 174.319 174.900 -0.037 0.000 1.229 46 G CA -0.368 44.706 45.100 -0.045 0.000 0.843 46 G HN 0.751 nan 8.290 nan 0.000 0.578 47 Y N -0.070 120.257 120.300 0.045 0.000 2.333 47 Y HA -0.099 4.451 4.550 -0.000 0.000 0.290 47 Y C 2.368 178.316 175.900 0.079 0.000 1.144 47 Y CA 1.741 59.870 58.100 0.049 0.000 1.228 47 Y CB 0.219 38.686 38.460 0.011 0.000 0.985 47 Y HN 0.580 nan 8.280 nan 0.000 0.542 48 D N -1.410 119.102 120.400 0.186 0.000 2.363 48 D HA 0.154 4.794 4.640 -0.000 0.000 0.214 48 D C 1.603 177.946 176.300 0.073 0.000 1.093 48 D CA 0.600 54.675 54.000 0.125 0.000 0.837 48 D CB -0.393 40.468 40.800 0.102 0.000 0.948 48 D HN 0.188 nan 8.370 nan 0.000 0.507 49 A N 0.386 123.238 122.820 0.054 0.000 2.168 49 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 49 A C 1.739 179.268 177.584 -0.091 0.000 1.152 49 A CA 0.411 52.435 52.037 -0.023 0.000 0.716 49 A CB -0.388 18.588 19.000 -0.040 0.000 0.794 49 A HN 0.330 nan 8.150 nan 0.000 0.465 50 L N -0.702 120.491 121.223 -0.051 0.000 2.965 50 L HA 0.181 4.521 4.340 -0.000 0.000 0.254 50 L C 1.064 177.961 176.870 0.045 0.000 1.220 50 L CA -0.269 54.542 54.840 -0.049 0.000 1.023 50 L CB 0.035 42.065 42.059 -0.048 0.000 1.355 50 L HN 0.164 nan 8.230 nan 0.000 0.545 51 E N 2.031 122.262 120.200 0.051 0.000 2.273 51 E HA -0.226 4.123 4.350 -0.000 0.000 0.198 51 E C 1.672 178.318 176.600 0.078 0.000 1.002 51 E CA 1.175 57.619 56.400 0.073 0.000 0.828 51 E CB 0.034 29.767 29.700 0.055 0.000 0.747 51 E HN 0.641 nan 8.360 nan 0.000 0.491 52 K N -0.666 119.769 120.400 0.059 0.000 2.555 52 K HA 0.168 4.488 4.320 -0.000 0.000 0.193 52 K C 1.387 178.057 176.600 0.118 0.000 1.032 52 K CA 0.972 57.301 56.287 0.069 0.000 1.004 52 K CB 0.423 32.947 32.500 0.040 0.000 0.804 52 K HN 0.022 nan 8.250 nan 0.000 0.496 53 A N 0.855 123.772 122.820 0.162 0.000 1.757 53 A HA 0.333 4.653 4.320 -0.000 0.000 0.205 53 A C 0.225 178.063 177.584 0.424 0.000 1.791 53 A CA -0.360 51.843 52.037 0.277 0.000 1.282 53 A CB 0.752 19.863 19.000 0.186 0.000 1.297 53 A HN 0.145 nan 8.150 nan 0.000 0.422 54 I N 2.874 123.644 120.570 0.334 0.000 2.498 54 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 54 I C -1.281 174.983 176.117 0.244 0.000 1.032 54 I CA -1.023 60.501 61.300 0.373 0.000 1.073 54 I CB 1.909 40.173 38.000 0.440 0.000 1.251 54 I HN 0.377 nan 8.210 nan 0.000 0.426 55 D N 5.423 125.945 120.400 0.204 0.000 2.372 55 D HA 0.094 4.734 4.640 -0.000 0.000 0.243 55 D C 0.962 177.363 176.300 0.168 0.000 1.121 55 D CA -0.380 53.704 54.000 0.139 0.000 0.898 55 D CB 1.850 42.700 40.800 0.084 0.000 1.202 55 D HN 0.629 nan 8.370 nan 0.000 0.428 56 A N 1.888 124.793 122.820 0.142 0.000 1.940 56 A HA -0.272 4.047 4.320 -0.000 0.000 0.219 56 A C 2.005 179.672 177.584 0.138 0.000 1.176 56 A CA 1.897 54.033 52.037 0.165 0.000 0.631 56 A CB -0.696 18.383 19.000 0.132 0.000 0.814 56 A HN 0.690 nan 8.150 nan 0.000 0.446 57 E N -0.269 119.987 120.200 0.093 0.000 2.077 57 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 57 E C 2.030 178.694 176.600 0.106 0.000 0.989 57 E CA 2.040 58.477 56.400 0.062 0.000 0.800 57 E CB -0.623 29.105 29.700 0.046 0.000 0.746 57 E HN 0.510 nan 8.360 nan 0.000 0.452 58 T N 0.720 115.368 114.554 0.156 0.000 2.777 58 T HA -0.113 4.236 4.350 -0.000 0.000 0.266 58 T C 1.674 176.568 174.700 0.323 0.000 1.040 58 T CA 1.443 63.671 62.100 0.212 0.000 1.141 58 T CB -0.135 68.864 68.868 0.218 0.000 0.868 58 T HN 0.127 nan 8.240 nan 0.000 0.444 59 M N 1.240 121.046 119.600 0.343 0.000 2.108 59 M HA -0.057 4.423 4.480 -0.000 0.000 0.261 59 M C 2.094 178.630 176.300 0.394 0.000 1.066 59 M CA 1.605 57.155 55.300 0.416 0.000 1.107 59 M CB -0.905 31.940 32.600 0.408 0.000 1.356 59 M HN 0.243 nan 8.290 nan 0.000 0.406 60 K N 0.038 120.563 120.400 0.209 0.000 2.002 60 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 60 K C 2.109 178.758 176.600 0.082 0.000 1.048 60 K CA 1.134 57.371 56.287 -0.083 0.000 0.930 60 K CB -0.336 31.980 32.500 -0.306 0.000 0.714 60 K HN 0.253 nan 8.250 nan 0.000 0.438 61 L N -0.151 121.150 121.223 0.129 0.000 2.017 61 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 61 L C 2.591 179.666 176.870 0.341 0.000 1.073 61 L CA 1.488 56.428 54.840 0.168 0.000 0.745 61 L CB -0.552 41.607 42.059 0.166 0.000 0.894 61 L HN 0.368 nan 8.230 nan 0.000 0.432 62 H N -1.663 117.587 119.070 0.299 0.000 2.352 62 H HA -0.230 4.325 4.556 -0.000 0.000 0.299 62 H C 2.426 178.028 175.328 0.457 0.000 1.097 62 H CA 1.689 57.962 56.048 0.375 0.000 1.311 62 H CB 0.251 30.348 29.762 0.559 0.000 1.377 62 H HN 0.351 nan 8.280 nan 0.000 0.504 63 H N 0.076 119.336 119.070 0.317 0.000 2.306 63 H HA -0.078 4.478 4.556 -0.000 0.000 0.307 63 H C 1.337 176.732 175.328 0.111 0.000 1.061 63 H CA 1.366 57.480 56.048 0.111 0.000 1.359 63 H CB 0.201 29.765 29.762 -0.329 0.000 1.407 63 H HN 0.433 nan 8.280 nan 0.000 0.517 64 D N 0.279 120.776 120.400 0.161 0.000 2.219 64 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 64 D C 1.913 178.175 176.300 -0.063 0.000 0.970 64 D CA 0.818 54.837 54.000 0.030 0.000 0.851 64 D CB 0.308 41.134 40.800 0.043 0.000 0.943 64 D HN 0.284 nan 8.370 nan 0.000 0.488 65 K N -0.557 119.814 120.400 -0.049 0.000 2.266 65 K HA 0.111 4.431 4.320 -0.000 0.000 0.209 65 K C 2.068 178.502 176.600 -0.277 0.000 1.065 65 K CA 0.383 56.566 56.287 -0.173 0.000 0.946 65 K CB -0.577 31.790 32.500 -0.221 0.000 1.069 65 K HN 0.248 nan 8.250 nan 0.000 0.472 66 H N 0.370 119.322 119.070 -0.196 0.000 2.276 66 H HA -0.080 4.476 4.556 -0.000 0.000 0.301 66 H C 2.192 177.245 175.328 -0.457 0.000 1.073 66 H CA 1.718 57.525 56.048 -0.402 0.000 1.311 66 H CB -0.216 29.296 29.762 -0.418 0.000 1.379 66 H HN 0.414 nan 8.280 nan 0.000 0.494 67 H N 0.417 119.394 119.070 -0.155 0.000 2.387 67 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 67 H C 2.275 177.520 175.328 -0.138 0.000 1.090 67 H CA 0.803 56.801 56.048 -0.084 0.000 1.332 67 H CB 0.262 30.101 29.762 0.128 0.000 1.386 67 H HN 0.344 nan 8.280 nan 0.000 0.516 68 A N 0.978 123.724 122.820 -0.123 0.000 1.902 68 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 68 A C 2.575 180.059 177.584 -0.166 0.000 1.181 68 A CA 1.498 53.420 52.037 -0.192 0.000 0.623 68 A CB -1.098 17.789 19.000 -0.188 0.000 0.818 68 A HN 0.597 nan 8.150 nan 0.000 0.443 69 A N -1.275 121.404 122.820 -0.236 0.000 1.902 69 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 69 A C 2.070 179.557 177.584 -0.162 0.000 1.181 69 A CA 1.658 53.545 52.037 -0.250 0.000 0.623 69 A CB -0.810 17.962 19.000 -0.379 0.000 0.818 69 A HN 0.562 nan 8.150 nan 0.000 0.443 70 Y N -0.188 120.093 120.300 -0.031 0.000 2.181 70 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 70 Y C 2.638 178.515 175.900 -0.038 0.000 1.146 70 Y CA 0.890 58.989 58.100 -0.002 0.000 1.164 70 Y CB -1.000 37.488 38.460 0.046 0.000 0.982 70 Y HN 0.096 nan 8.280 nan 0.000 0.515 71 V N 0.412 120.343 119.914 0.028 0.000 2.307 71 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 71 V C 2.068 178.117 176.094 -0.074 0.000 1.045 71 V CA 1.941 64.148 62.300 -0.154 0.000 1.024 71 V CB -0.589 31.050 31.823 -0.306 0.000 0.651 71 V HN 0.405 nan 8.190 nan 0.000 0.449 72 N N 0.948 119.610 118.700 -0.064 0.000 2.069 72 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 72 N C 1.649 177.153 175.510 -0.011 0.000 1.031 72 N CA 1.563 54.586 53.050 -0.045 0.000 0.852 72 N CB -0.633 37.818 38.487 -0.060 0.000 1.018 72 N HN 0.461 nan 8.380 nan 0.000 0.423 73 N N 0.956 119.662 118.700 0.010 0.000 2.166 73 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 73 N C 1.788 177.329 175.510 0.052 0.000 1.019 73 N CA 0.327 53.400 53.050 0.038 0.000 0.856 73 N CB -0.492 38.036 38.487 0.069 0.000 0.993 73 N HN 0.196 nan 8.380 nan 0.000 0.426 74 L N 1.448 122.707 121.223 0.060 0.000 2.056 74 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 74 L C 1.535 178.435 176.870 0.049 0.000 1.078 74 L CA 1.640 56.518 54.840 0.064 0.000 0.749 74 L CB -0.705 41.400 42.059 0.076 0.000 0.901 74 L HN 0.042 nan 8.230 nan 0.000 0.433 75 N N 0.154 118.871 118.700 0.029 0.000 2.166 75 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 75 N C 1.560 177.087 175.510 0.027 0.000 1.019 75 N CA 1.228 54.292 53.050 0.025 0.000 0.856 75 N CB -0.499 37.992 38.487 0.006 0.000 0.993 75 N HN 0.443 nan 8.380 nan 0.000 0.426 76 N N 1.039 119.754 118.700 0.024 0.000 2.188 76 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 76 N C 1.599 177.133 175.510 0.039 0.000 1.018 76 N CA 0.988 54.053 53.050 0.024 0.000 0.858 76 N CB -0.309 38.189 38.487 0.018 0.000 0.989 76 N HN 0.216 nan 8.380 nan 0.000 0.426 77 A N 0.953 123.805 122.820 0.054 0.000 1.930 77 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 77 A C 2.261 179.908 177.584 0.105 0.000 1.175 77 A CA 0.729 52.813 52.037 0.079 0.000 0.627 77 A CB -0.561 18.485 19.000 0.076 0.000 0.815 77 A HN 0.205 nan 8.150 nan 0.000 0.443 78 L N -0.890 120.383 121.223 0.083 0.000 2.291 78 L HA -0.106 4.233 4.340 -0.000 0.000 0.214 78 L C 2.360 179.276 176.870 0.076 0.000 1.120 78 L CA 0.919 55.813 54.840 0.092 0.000 0.799 78 L CB -0.335 41.765 42.059 0.069 0.000 0.925 78 L HN 0.366 nan 8.230 nan 0.000 0.446 79 K N 0.971 121.400 120.400 0.047 0.000 2.097 79 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 79 K C 1.796 178.391 176.600 -0.010 0.000 1.049 79 K CA 1.302 57.600 56.287 0.019 0.000 0.933 79 K CB -0.015 32.490 32.500 0.008 0.000 0.717 79 K HN 0.405 nan 8.250 nan 0.000 0.442 80 K N -0.125 120.261 120.400 -0.023 0.000 2.525 80 K HA -0.027 4.293 4.320 -0.000 0.000 0.192 80 K C 0.030 176.386 176.600 -0.406 0.000 1.029 80 K CA 0.788 56.979 56.287 -0.161 0.000 1.029 80 K CB 0.141 32.553 32.500 -0.146 0.000 0.814 80 K HN 0.184 nan 8.250 nan 0.000 0.503 81 H N -0.003 119.075 119.070 0.012 0.000 2.600 81 H HA 0.165 4.721 4.556 -0.000 0.000 0.224 81 H C -2.381 172.955 175.328 0.013 0.000 1.413 81 H CA -1.608 54.448 56.048 0.012 0.000 1.401 81 H CB 1.530 31.299 29.762 0.013 0.000 1.772 81 H HN -0.015 nan 8.280 nan 0.000 0.528 82 P HA -0.191 nan 4.420 nan 0.000 0.218 82 P C 1.725 179.058 177.300 0.056 0.000 1.146 82 P CA 1.108 64.238 63.100 0.049 0.000 0.813 82 P CB 0.366 32.079 31.700 0.022 0.000 0.778 83 E N -0.350 119.892 120.200 0.069 0.000 2.472 83 E HA -0.125 4.225 4.350 -0.000 0.000 0.200 83 E C 1.130 177.761 176.600 0.053 0.000 1.046 83 E CA 1.008 57.443 56.400 0.057 0.000 0.871 83 E CB -0.756 28.981 29.700 0.062 0.000 0.806 83 E HN 0.255 nan 8.360 nan 0.000 0.533 84 L N 0.570 121.832 121.223 0.065 0.000 2.616 84 L HA 0.141 4.481 4.340 -0.000 0.000 0.229 84 L C 2.162 179.058 176.870 0.044 0.000 1.110 84 L CA 0.487 55.355 54.840 0.047 0.000 0.884 84 L CB 0.039 42.125 42.059 0.044 0.000 1.115 84 L HN -0.043 nan 8.230 nan 0.000 0.481 85 Q N -0.532 119.297 119.800 0.048 0.000 2.437 85 Q HA -0.113 4.227 4.340 -0.000 0.000 0.210 85 Q C 1.378 177.401 176.000 0.038 0.000 0.972 85 Q CA 0.943 56.773 55.803 0.044 0.000 0.903 85 Q CB -0.177 28.585 28.738 0.041 0.000 0.967 85 Q HN 0.649 nan 8.270 nan 0.000 0.486 86 N N 0.176 118.896 118.700 0.033 0.000 2.300 86 N HA -0.060 4.680 4.740 -0.000 0.000 0.179 86 N C 0.390 175.917 175.510 0.028 0.000 1.016 86 N CA 0.350 53.417 53.050 0.029 0.000 0.876 86 N CB 0.307 38.808 38.487 0.024 0.000 0.979 86 N HN 0.077 nan 8.380 nan 0.000 0.432 87 S N 0.492 116.208 115.700 0.027 0.000 2.601 87 S HA 0.323 4.793 4.470 -0.000 0.000 0.271 87 S C 0.372 174.989 174.600 0.028 0.000 1.305 87 S CA -1.061 57.153 58.200 0.023 0.000 1.022 87 S CB 1.519 64.728 63.200 0.015 0.000 0.940 87 S HN 0.199 nan 8.310 nan 0.000 0.525 88 S N 1.105 116.819 115.700 0.023 0.000 2.669 88 S HA 0.319 4.789 4.470 -0.000 0.000 0.270 88 S C 1.200 175.808 174.600 0.013 0.000 1.225 88 S CA -0.688 57.528 58.200 0.026 0.000 0.991 88 S CB 0.620 63.833 63.200 0.021 0.000 0.987 88 S HN 0.604 nan 8.310 nan 0.000 0.552 89 V N 1.511 121.432 119.914 0.011 0.000 2.332 89 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 89 V C 2.623 178.688 176.094 -0.048 0.000 1.055 89 V CA 2.376 64.670 62.300 -0.009 0.000 1.038 89 V CB -1.417 30.388 31.823 -0.031 0.000 0.651 89 V HN 0.884 nan 8.190 nan 0.000 0.450 90 E N 0.653 120.816 120.200 -0.063 0.000 2.058 90 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 90 E C 2.296 178.862 176.600 -0.057 0.000 0.997 90 E CA 1.685 58.036 56.400 -0.080 0.000 0.801 90 E CB -0.634 29.021 29.700 -0.074 0.000 0.746 90 E HN 0.588 nan 8.360 nan 0.000 0.450 91 A N 0.489 123.289 122.820 -0.032 0.000 1.933 91 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 91 A C 2.199 179.767 177.584 -0.026 0.000 1.175 91 A CA 1.212 53.235 52.037 -0.023 0.000 0.628 91 A CB -0.661 18.334 19.000 -0.009 0.000 0.814 91 A HN 0.182 nan 8.150 nan 0.000 0.444 92 L N -0.764 120.445 121.223 -0.024 0.000 2.056 92 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 92 L C 2.486 179.334 176.870 -0.036 0.000 1.078 92 L CA 1.031 55.857 54.840 -0.024 0.000 0.749 92 L CB -0.521 41.531 42.059 -0.013 0.000 0.901 92 L HN 0.359 nan 8.230 nan 0.000 0.433 93 L N -0.790 120.404 121.223 -0.050 0.000 2.156 93 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 93 L C 2.630 179.460 176.870 -0.066 0.000 1.095 93 L CA 0.885 55.685 54.840 -0.066 0.000 0.770 93 L CB -0.438 41.562 42.059 -0.097 0.000 0.914 93 L HN 0.192 nan 8.230 nan 0.000 0.439 94 R N -0.368 120.095 120.500 -0.062 0.000 2.235 94 R HA -0.082 4.258 4.340 -0.000 0.000 0.213 94 R C 0.012 176.288 176.300 -0.039 0.000 1.059 94 R CA 0.715 56.783 56.100 -0.054 0.000 0.997 94 R CB 0.042 30.313 30.300 -0.048 0.000 0.884 94 R HN 0.125 nan 8.270 nan 0.000 0.462 95 D N -0.543 119.836 120.400 -0.035 0.000 2.714 95 D HA 0.104 4.744 4.640 -0.000 0.000 0.264 95 D C 0.508 176.791 176.300 -0.028 0.000 1.231 95 D CA -0.120 53.864 54.000 -0.027 0.000 0.802 95 D CB 0.295 41.082 40.800 -0.022 0.000 1.319 95 D HN -0.090 nan 8.370 nan 0.000 0.528 96 L N 0.747 121.953 121.223 -0.029 0.000 2.191 96 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 96 L C 1.742 178.596 176.870 -0.027 0.000 1.103 96 L CA 0.608 55.431 54.840 -0.028 0.000 0.769 96 L CB -0.099 41.945 42.059 -0.025 0.000 0.908 96 L HN 0.284 nan 8.230 nan 0.000 0.438 97 N N -0.360 118.326 118.700 -0.023 0.000 2.364 97 N HA -0.136 4.603 4.740 -0.000 0.000 0.183 97 N C 1.973 177.468 175.510 -0.024 0.000 1.022 97 N CA 1.564 54.602 53.050 -0.021 0.000 0.883 97 N CB -0.080 38.398 38.487 -0.015 0.000 0.965 97 N HN 0.381 nan 8.380 nan 0.000 0.438 98 S N -0.727 114.957 115.700 -0.027 0.000 2.527 98 S HA 0.087 4.557 4.470 -0.000 0.000 0.222 98 S C 0.820 175.393 174.600 -0.045 0.000 0.985 98 S CA -0.296 57.887 58.200 -0.029 0.000 0.921 98 S CB -0.086 63.101 63.200 -0.022 0.000 0.772 98 S HN -0.119 nan 8.310 nan 0.000 0.529 99 V N 4.069 123.951 119.914 -0.054 0.000 2.530 99 V HA 0.303 4.423 4.120 -0.000 0.000 0.282 99 V C -2.281 173.746 176.094 -0.111 0.000 1.048 99 V CA -1.918 60.331 62.300 -0.086 0.000 0.997 99 V CB 0.511 32.293 31.823 -0.068 0.000 0.987 99 V HN 0.211 nan 8.190 nan 0.000 0.477 100 P HA 0.016 nan 4.420 nan 0.000 0.264 100 P C 0.915 178.140 177.300 -0.124 0.000 1.183 100 P CA 0.268 63.248 63.100 -0.200 0.000 0.763 100 P CB 0.468 31.881 31.700 -0.477 0.000 0.807 101 E N 2.368 122.535 120.200 -0.055 0.000 2.147 101 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 101 E C 1.269 177.868 176.600 -0.002 0.000 1.005 101 E CA 1.686 58.074 56.400 -0.019 0.000 0.810 101 E CB -0.201 29.498 29.700 -0.001 0.000 0.736 101 E HN 0.663 nan 8.360 nan 0.000 0.460 102 D N 0.626 121.037 120.400 0.018 0.000 2.348 102 D HA -0.139 4.501 4.640 -0.000 0.000 0.216 102 D C 1.696 178.029 176.300 0.056 0.000 0.970 102 D CA 0.787 54.821 54.000 0.057 0.000 0.889 102 D CB -0.160 40.709 40.800 0.115 0.000 0.912 102 D HN 0.490 nan 8.370 nan 0.000 0.524 103 I N -4.554 116.025 120.570 0.014 0.000 4.541 103 I HA 0.329 4.499 4.170 -0.000 0.000 0.337 103 I C 2.031 178.147 176.117 -0.003 0.000 1.338 103 I CA -0.811 60.502 61.300 0.022 0.000 1.244 103 I CB 0.241 38.268 38.000 0.045 0.000 1.417 103 I HN -0.247 nan 8.210 nan 0.000 0.501 104 R N 1.770 122.258 120.500 -0.020 0.000 2.094 104 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 104 R C 1.840 178.142 176.300 0.003 0.000 1.137 104 R CA 2.724 58.813 56.100 -0.018 0.000 0.943 104 R CB -0.339 29.948 30.300 -0.021 0.000 0.850 104 R HN 0.390 nan 8.270 nan 0.000 0.433 105 T N -0.220 114.344 114.554 0.016 0.000 2.821 105 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 105 T C 1.669 176.394 174.700 0.043 0.000 1.046 105 T CA 1.738 63.856 62.100 0.030 0.000 1.139 105 T CB -0.224 68.665 68.868 0.036 0.000 0.871 105 T HN 0.400 nan 8.240 nan 0.000 0.454 106 T N 1.762 116.344 114.554 0.045 0.000 2.788 106 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 106 T C 2.146 176.879 174.700 0.055 0.000 1.044 106 T CA 0.829 62.965 62.100 0.060 0.000 1.139 106 T CB -0.419 68.486 68.868 0.060 0.000 0.867 106 T HN 0.163 nan 8.240 nan 0.000 0.454 107 V N 1.353 121.289 119.914 0.036 0.000 2.453 107 V HA -0.098 4.022 4.120 -0.000 0.000 0.247 107 V C 2.607 178.710 176.094 0.015 0.000 1.048 107 V CA 1.516 63.833 62.300 0.028 0.000 1.049 107 V CB -0.584 31.245 31.823 0.010 0.000 0.672 107 V HN 0.364 nan 8.190 nan 0.000 0.457 108 R N 0.527 121.033 120.500 0.010 0.000 2.070 108 R HA -0.182 4.158 4.340 -0.000 0.000 0.233 108 R C 2.211 178.510 176.300 -0.001 0.000 1.137 108 R CA 2.154 58.254 56.100 -0.001 0.000 0.945 108 R CB -0.270 30.034 30.300 0.008 0.000 0.845 108 R HN 0.506 nan 8.270 nan 0.000 0.430 109 N N 0.648 119.365 118.700 0.028 0.000 2.106 109 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 109 N C 1.353 176.840 175.510 -0.039 0.000 1.029 109 N CA 1.348 54.419 53.050 0.035 0.000 0.848 109 N CB -0.481 38.070 38.487 0.107 0.000 1.007 109 N HN 0.349 nan 8.380 nan 0.000 0.423 110 N N 0.239 118.959 118.700 0.033 0.000 2.333 110 N HA -0.008 4.732 4.740 -0.000 0.000 0.178 110 N C 1.780 177.312 175.510 0.037 0.000 1.018 110 N CA 0.818 53.911 53.050 0.073 0.000 0.882 110 N CB -0.200 38.390 38.487 0.171 0.000 0.984 110 N HN 0.254 nan 8.380 nan 0.000 0.434 111 G N 0.754 109.572 108.800 0.030 0.000 2.402 111 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.216 111 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.216 111 G C 1.578 176.458 174.900 -0.033 0.000 1.162 111 G CA 1.010 46.133 45.100 0.039 0.000 0.777 111 G HN 0.373 nan 8.290 nan 0.000 0.539 112 G N 0.863 109.603 108.800 -0.099 0.000 2.421 112 G HA2 0.051 4.011 3.960 -0.000 0.000 0.216 112 G HA3 0.051 4.011 3.960 -0.000 0.000 0.216 112 G C 1.803 176.554 174.900 -0.248 0.000 1.171 112 G CA 1.358 46.354 45.100 -0.172 0.000 0.775 112 G HN 0.574 nan 8.290 nan 0.000 0.543 113 G N -0.108 108.466 108.800 -0.377 0.000 2.442 113 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 113 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 113 G C 1.646 176.486 174.900 -0.100 0.000 1.141 113 G CA 1.470 46.198 45.100 -0.620 0.000 0.763 113 G HN 0.511 nan 8.290 nan 0.000 0.554 114 H N 0.446 119.466 119.070 -0.083 0.000 2.270 114 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 114 H C 2.418 177.740 175.328 -0.009 0.000 1.077 114 H CA 1.468 57.584 56.048 0.114 0.000 1.294 114 H CB -0.656 29.197 29.762 0.152 0.000 1.371 114 H HN 0.205 nan 8.280 nan 0.000 0.491 115 L N 0.889 122.014 121.223 -0.162 0.000 2.012 115 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 115 L C 1.860 178.516 176.870 -0.358 0.000 1.073 115 L CA 1.926 56.570 54.840 -0.327 0.000 0.748 115 L CB -0.943 40.928 42.059 -0.313 0.000 0.891 115 L HN 0.238 nan 8.230 nan 0.000 0.431 116 N N -0.625 117.819 118.700 -0.427 0.000 2.069 116 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 116 N C 1.854 176.935 175.510 -0.715 0.000 1.031 116 N CA 2.058 54.689 53.050 -0.698 0.000 0.852 116 N CB -0.644 37.125 38.487 -1.197 0.000 1.018 116 N HN 0.578 nan 8.380 nan 0.000 0.423 117 H N -0.337 118.419 119.070 -0.523 0.000 2.428 117 H HA 0.077 4.633 4.556 -0.000 0.000 0.296 117 H C 1.902 176.857 175.328 -0.621 0.000 1.062 117 H CA 1.465 57.131 56.048 -0.636 0.000 1.350 117 H CB -0.326 28.933 29.762 -0.839 0.000 1.403 117 H HN 0.157 nan 8.280 nan 0.000 0.533 118 T N 0.455 114.915 114.554 -0.157 0.000 2.788 118 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 118 T C 2.061 176.693 174.700 -0.114 0.000 1.044 118 T CA 1.253 63.374 62.100 0.035 0.000 1.139 118 T CB -0.174 68.596 68.868 -0.162 0.000 0.867 118 T HN 0.271 nan 8.240 nan 0.000 0.454 119 I N -0.000 120.461 120.570 -0.182 0.000 2.286 119 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 119 I C 2.102 178.258 176.117 0.064 0.000 1.104 119 I CA 0.971 62.226 61.300 -0.075 0.000 1.397 119 I CB -0.361 37.601 38.000 -0.063 0.000 1.072 119 I HN 0.130 nan 8.210 nan 0.000 0.417 120 F N 1.299 121.120 119.950 -0.215 0.000 2.091 120 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 120 F C 2.095 177.899 175.800 0.006 0.000 1.103 120 F CA 1.521 59.428 58.000 -0.156 0.000 1.228 120 F CB -0.743 38.027 39.000 -0.383 0.000 0.984 120 F HN 0.051 nan 8.300 nan 0.000 0.477 121 W N 0.221 121.670 121.300 0.249 0.000 2.374 121 W HA -0.177 4.483 4.660 -0.000 0.000 0.288 121 W C 2.412 179.030 176.519 0.164 0.000 1.218 121 W CA 0.782 58.224 57.345 0.163 0.000 1.245 121 W CB -0.734 28.832 29.460 0.176 0.000 1.126 121 W HN 0.081 nan 8.180 nan 0.000 0.545 122 Q N 0.472 120.460 119.800 0.313 0.000 2.172 122 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 122 Q C 2.032 178.132 176.000 0.167 0.000 0.964 122 Q CA 1.314 57.262 55.803 0.241 0.000 0.855 122 Q CB -0.334 28.522 28.738 0.197 0.000 0.918 122 Q HN 0.558 nan 8.270 nan 0.000 0.444 123 I N -2.822 117.819 120.570 0.118 0.000 3.735 123 I HA 0.171 4.341 4.170 -0.000 0.000 0.310 123 I C 0.285 176.330 176.117 -0.120 0.000 1.270 123 I CA 0.076 61.390 61.300 0.024 0.000 1.207 123 I CB 0.058 38.111 38.000 0.088 0.000 1.013 123 I HN -0.025 nan 8.210 nan 0.000 0.452 124 M N 0.524 120.082 119.600 -0.070 0.000 2.662 124 M HA 0.554 5.034 4.480 -0.000 0.000 0.310 124 M C -0.411 175.766 176.300 -0.206 0.000 1.204 124 M CA -0.543 54.622 55.300 -0.224 0.000 0.891 124 M CB 2.394 34.863 32.600 -0.217 0.000 1.732 124 M HN 0.131 nan 8.290 nan 0.000 0.467 125 S N 0.344 115.831 115.700 -0.356 0.000 2.547 125 S HA 0.492 4.962 4.470 -0.000 0.000 0.270 125 S C -2.537 171.849 174.600 -0.357 0.000 1.150 125 S CA -1.047 56.943 58.200 -0.349 0.000 0.850 125 S CB 1.752 64.867 63.200 -0.142 0.000 1.118 125 S HN 0.394 nan 8.310 nan 0.000 0.461 126 P HA -0.029 nan 4.420 nan 0.000 0.218 126 P C -0.010 177.217 177.300 -0.123 0.000 1.149 126 P CA 1.270 64.246 63.100 -0.207 0.000 0.817 126 P CB -0.131 31.492 31.700 -0.128 0.000 0.785 127 D N -1.798 118.544 120.400 -0.096 0.000 2.587 127 D HA 0.237 4.876 4.640 -0.000 0.000 0.233 127 D C 0.954 177.219 176.300 -0.058 0.000 1.213 127 D CA -0.534 53.433 54.000 -0.056 0.000 0.827 127 D CB -0.553 40.232 40.800 -0.025 0.000 1.006 127 D HN -0.037 nan 8.370 nan 0.000 0.490 128 G N -0.815 107.919 108.800 -0.110 0.000 2.535 128 G HA2 0.591 4.551 3.960 -0.000 0.000 0.282 128 G HA3 0.591 4.551 3.960 -0.000 0.000 0.282 128 G C 0.569 175.426 174.900 -0.071 0.000 1.350 128 G CA -0.123 44.900 45.100 -0.129 0.000 1.039 128 G HN 0.754 nan 8.290 nan 0.000 0.509 129 G N -2.465 106.298 108.800 -0.062 0.000 2.582 129 G HA2 0.533 4.493 3.960 -0.000 0.000 0.222 129 G HA3 0.533 4.493 3.960 -0.000 0.000 0.222 129 G C 0.695 175.723 174.900 0.212 0.000 1.311 129 G CA 0.459 45.599 45.100 0.068 0.000 0.915 129 G HN 2.865 nan 8.290 nan 0.000 0.528 130 G N -1.295 107.611 108.800 0.177 0.000 2.741 130 G HA2 0.285 4.245 3.960 -0.000 0.000 0.222 130 G HA3 0.285 4.245 3.960 -0.000 0.000 0.222 130 G C -0.027 174.876 174.900 0.005 0.000 1.364 130 G CA 1.131 46.287 45.100 0.094 0.000 0.866 130 G HN 1.747 nan 8.290 nan 0.000 0.555 131 Q N 0.752 120.381 119.800 -0.285 0.000 2.222 131 Q HA 0.600 4.940 4.340 -0.000 0.000 0.252 131 Q C -1.686 173.658 176.000 -1.092 0.000 0.926 131 Q CA -1.628 53.690 55.803 -0.808 0.000 0.899 131 Q CB 1.414 29.816 28.738 -0.559 0.000 1.250 131 Q HN 0.580 nan 8.270 nan 0.000 0.441 132 P HA -0.013 nan 4.420 nan 0.000 0.269 132 P C -0.926 175.917 177.300 -0.762 0.000 1.217 132 P CA 0.048 62.120 63.100 -1.713 0.000 0.783 132 P CB 0.734 31.340 31.700 -1.824 0.000 0.898 133 T N -3.315 110.963 114.554 -0.459 0.000 2.888 133 T HA 0.639 4.989 4.350 -0.000 0.000 0.288 133 T C 0.628 175.239 174.700 -0.148 0.000 1.063 133 T CA 0.004 61.964 62.100 -0.232 0.000 1.010 133 T CB 1.198 69.993 68.868 -0.121 0.000 1.214 133 T HN 0.756 nan 8.240 nan 0.000 0.533 134 G N 1.364 110.105 108.800 -0.099 0.000 2.594 134 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.297 134 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.297 134 G C 0.409 175.272 174.900 -0.060 0.000 1.273 134 G CA 1.003 46.067 45.100 -0.060 0.000 0.974 134 G HN 0.883 nan 8.290 nan 0.000 0.552 135 D N -0.299 120.082 120.400 -0.032 0.000 2.106 135 D HA -0.091 4.549 4.640 -0.000 0.000 0.191 135 D C 2.408 178.690 176.300 -0.031 0.000 0.997 135 D CA 1.684 55.669 54.000 -0.025 0.000 0.834 135 D CB -0.136 40.660 40.800 -0.007 0.000 0.956 135 D HN 0.437 nan 8.370 nan 0.000 0.448 136 I N -0.049 120.508 120.570 -0.021 0.000 2.454 136 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 136 I C 1.969 178.018 176.117 -0.112 0.000 1.156 136 I CA 0.756 62.041 61.300 -0.026 0.000 1.433 136 I CB 0.054 38.088 38.000 0.055 0.000 1.082 136 I HN -0.011 nan 8.210 nan 0.000 0.432 137 A N 0.839 123.554 122.820 -0.175 0.000 1.877 137 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 137 A C 2.214 179.720 177.584 -0.130 0.000 1.186 137 A CA 1.849 53.745 52.037 -0.236 0.000 0.620 137 A CB -0.722 18.115 19.000 -0.271 0.000 0.822 137 A HN 0.709 nan 8.150 nan 0.000 0.443 138 Q N -0.899 118.848 119.800 -0.088 0.000 2.245 138 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 138 Q C 1.798 177.780 176.000 -0.031 0.000 0.955 138 Q CA 1.382 57.153 55.803 -0.052 0.000 0.870 138 Q CB -0.316 28.395 28.738 -0.045 0.000 0.945 138 Q HN 0.752 nan 8.270 nan 0.000 0.461 139 E N 1.113 121.296 120.200 -0.028 0.000 2.107 139 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 139 E C 1.959 178.573 176.600 0.023 0.000 0.982 139 E CA 0.852 57.248 56.400 -0.007 0.000 0.809 139 E CB 0.023 29.725 29.700 0.004 0.000 0.756 139 E HN 0.438 nan 8.360 nan 0.000 0.459 140 I N 1.280 121.863 120.570 0.022 0.000 2.226 140 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 140 I C 1.947 178.168 176.117 0.173 0.000 1.100 140 I CA 0.710 62.079 61.300 0.116 0.000 1.374 140 I CB -0.271 37.663 38.000 -0.109 0.000 1.057 140 I HN 0.164 nan 8.210 nan 0.000 0.413 141 N N 0.691 119.433 118.700 0.070 0.000 2.120 141 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 141 N C 1.825 177.364 175.510 0.048 0.000 1.024 141 N CA 1.296 54.385 53.050 0.066 0.000 0.852 141 N CB -0.291 38.207 38.487 0.019 0.000 1.003 141 N HN 0.463 nan 8.380 nan 0.000 0.424 142 Q N -0.341 119.467 119.800 0.012 0.000 2.046 142 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 142 Q C 1.782 177.747 176.000 -0.058 0.000 0.975 142 Q CA 1.567 57.359 55.803 -0.019 0.000 0.836 142 Q CB -0.134 28.586 28.738 -0.030 0.000 0.896 142 Q HN 0.390 nan 8.270 nan 0.000 0.428 143 T N 0.373 114.858 114.554 -0.116 0.000 2.732 143 T HA -0.067 4.283 4.350 -0.000 0.000 0.261 143 T C 1.261 175.703 174.700 -0.430 0.000 1.040 143 T CA 1.170 63.059 62.100 -0.351 0.000 1.145 143 T CB -0.206 68.294 68.868 -0.613 0.000 0.866 143 T HN 0.163 nan 8.240 nan 0.000 0.427 144 F N 0.482 120.483 119.950 0.085 0.000 2.746 144 F HA 0.438 4.965 4.527 -0.000 0.000 0.297 144 F C 2.092 177.940 175.800 0.080 0.000 1.113 144 F CA 0.177 58.247 58.000 0.116 0.000 1.367 144 F CB -0.077 39.054 39.000 0.217 0.000 1.111 144 F HN 0.387 nan 8.300 nan 0.000 0.590 145 G N 0.096 109.003 108.800 0.179 0.000 2.397 145 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.211 145 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.211 145 G C 0.317 175.283 174.900 0.110 0.000 1.077 145 G CA 0.088 45.257 45.100 0.114 0.000 0.649 145 G HN 0.757 nan 8.290 nan 0.000 0.511 146 S N -1.459 114.333 115.700 0.154 0.000 2.636 146 S HA 0.598 5.068 4.470 -0.000 0.000 0.266 146 S C 0.269 174.976 174.600 0.177 0.000 1.147 146 S CA 0.385 58.662 58.200 0.128 0.000 0.815 146 S CB 0.818 64.064 63.200 0.076 0.000 1.119 146 S HN 1.381 nan 8.310 nan 0.000 0.470 147 F N 2.511 122.462 119.950 0.000 0.000 2.146 147 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 147 F C 2.541 178.330 175.800 -0.018 0.000 1.096 147 F CA 2.180 60.171 58.000 -0.014 0.000 1.275 147 F CB -0.356 38.573 39.000 -0.119 0.000 1.008 147 F HN 0.864 nan 8.300 nan 0.000 0.480 148 E N 0.405 120.440 120.200 -0.275 0.000 2.150 148 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 148 E C 1.702 178.122 176.600 -0.300 0.000 0.985 148 E CA 1.697 57.856 56.400 -0.402 0.000 0.814 148 E CB -0.905 28.678 29.700 -0.195 0.000 0.752 148 E HN 0.619 nan 8.360 nan 0.000 0.466 149 E N 0.019 120.146 120.200 -0.120 0.000 2.107 149 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 149 E C 1.911 178.473 176.600 -0.063 0.000 0.982 149 E CA 0.859 57.234 56.400 -0.042 0.000 0.809 149 E CB -0.342 29.403 29.700 0.075 0.000 0.756 149 E HN 0.277 nan 8.360 nan 0.000 0.459 150 F N 2.617 122.435 119.950 -0.219 0.000 2.102 150 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 150 F C 2.213 177.788 175.800 -0.374 0.000 1.105 150 F CA 1.611 59.368 58.000 -0.406 0.000 1.239 150 F CB -0.127 38.641 39.000 -0.387 0.000 0.991 150 F HN -0.235 nan 8.300 nan 0.000 0.474 151 K N 0.480 120.368 120.400 -0.853 0.000 2.032 151 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 151 K C 2.147 178.440 176.600 -0.512 0.000 1.048 151 K CA 1.932 57.579 56.287 -1.067 0.000 0.927 151 K CB -0.130 31.552 32.500 -1.365 0.000 0.712 151 K HN 0.290 nan 8.250 nan 0.000 0.441 152 K N 0.298 120.482 120.400 -0.361 0.000 2.026 152 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 152 K C 2.349 178.882 176.600 -0.113 0.000 1.048 152 K CA 1.882 58.061 56.287 -0.181 0.000 0.929 152 K CB -0.087 32.334 32.500 -0.131 0.000 0.713 152 K HN 0.261 nan 8.250 nan 0.000 0.439 153 Q N -0.177 119.548 119.800 -0.125 0.000 2.084 153 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 153 Q C 2.004 177.967 176.000 -0.061 0.000 0.978 153 Q CA 1.442 57.210 55.803 -0.059 0.000 0.844 153 Q CB -0.189 28.552 28.738 0.006 0.000 0.898 153 Q HN 0.255 nan 8.270 nan 0.000 0.426 154 F N 2.088 121.848 119.950 -0.317 0.000 2.075 154 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 154 F C 1.815 177.568 175.800 -0.079 0.000 1.113 154 F CA 1.432 59.302 58.000 -0.215 0.000 1.218 154 F CB -0.081 38.736 39.000 -0.304 0.000 0.984 154 F HN 0.048 nan 8.300 nan 0.000 0.472 155 N N 0.322 119.153 118.700 0.218 0.000 2.166 155 N HA -0.219 4.521 4.740 -0.000 0.000 0.186 155 N C 1.750 177.239 175.510 -0.035 0.000 1.019 155 N CA 1.358 54.479 53.050 0.120 0.000 0.856 155 N CB -0.676 37.898 38.487 0.145 0.000 0.993 155 N HN 0.401 nan 8.380 nan 0.000 0.426 156 Q N 0.976 120.750 119.800 -0.043 0.000 2.050 156 Q HA 0.054 4.394 4.340 -0.000 0.000 0.202 156 Q C 1.849 177.801 176.000 -0.081 0.000 0.980 156 Q CA 1.903 57.674 55.803 -0.053 0.000 0.840 156 Q CB -0.549 28.168 28.738 -0.035 0.000 0.898 156 Q HN 0.325 nan 8.270 nan 0.000 0.424 157 A N -0.152 122.598 122.820 -0.116 0.000 1.933 157 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 157 A C 2.279 179.745 177.584 -0.197 0.000 1.175 157 A CA 1.603 53.555 52.037 -0.142 0.000 0.628 157 A CB -1.375 17.519 19.000 -0.176 0.000 0.814 157 A HN 0.569 nan 8.150 nan 0.000 0.444 158 G N -0.495 108.143 108.800 -0.270 0.000 2.421 158 G HA2 0.015 3.975 3.960 -0.000 0.000 0.216 158 G HA3 0.015 3.975 3.960 -0.000 0.000 0.216 158 G C 1.532 176.318 174.900 -0.189 0.000 1.171 158 G CA 1.211 46.139 45.100 -0.288 0.000 0.775 158 G HN 0.697 nan 8.290 nan 0.000 0.543 159 G N 0.426 109.144 108.800 -0.136 0.000 2.422 159 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.218 159 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.218 159 G C 1.390 176.259 174.900 -0.051 0.000 1.140 159 G CA 1.136 46.179 45.100 -0.094 0.000 0.775 159 G HN 0.325 nan 8.290 nan 0.000 0.545 160 D N -0.110 120.262 120.400 -0.047 0.000 2.312 160 D HA -0.013 4.627 4.640 -0.000 0.000 0.211 160 D C 1.439 177.749 176.300 0.017 0.000 0.964 160 D CA 0.267 54.263 54.000 -0.007 0.000 0.877 160 D CB 0.030 40.820 40.800 -0.017 0.000 0.924 160 D HN 0.123 nan 8.370 nan 0.000 0.515 161 R N 1.201 121.682 120.500 -0.031 0.000 2.387 161 R HA 0.029 4.369 4.340 -0.000 0.000 0.321 161 R C -0.987 175.310 176.300 -0.005 0.000 1.174 161 R CA -0.378 55.705 56.100 -0.028 0.000 1.002 161 R CB -1.492 28.748 30.300 -0.099 0.000 1.028 161 R HN -0.223 nan 8.270 nan 0.000 0.482 162 F N 4.827 124.720 119.950 -0.094 0.000 2.504 162 F HA 0.431 4.958 4.527 -0.000 0.000 0.369 162 F C 1.286 177.008 175.800 -0.130 0.000 1.082 162 F CA 1.620 59.562 58.000 -0.096 0.000 1.216 162 F CB 0.517 39.474 39.000 -0.073 0.000 1.108 162 F HN 0.872 nan 8.300 nan 0.000 0.554 163 G N 3.335 111.713 108.800 -0.704 0.000 2.499 163 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.232 163 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.232 163 G C -0.766 173.826 174.900 -0.514 0.000 1.251 163 G CA -0.417 44.337 45.100 -0.576 0.000 0.917 163 G HN 0.821 nan 8.290 nan 0.000 0.580 164 S N 0.468 115.794 115.700 -0.623 0.000 2.585 164 S HA 0.820 5.290 4.470 -0.000 0.000 0.277 164 S C 0.693 174.914 174.600 -0.631 0.000 1.241 164 S CA 0.845 58.449 58.200 -0.992 0.000 1.041 164 S CB 1.183 63.248 63.200 -1.890 0.000 0.987 164 S HN 2.234 nan 8.310 nan 0.000 0.512 165 G N 0.690 109.200 108.800 -0.482 0.000 2.323 165 G HA2 0.442 4.402 3.960 -0.000 0.000 0.291 165 G HA3 0.442 4.402 3.960 -0.000 0.000 0.291 165 G C -2.593 172.268 174.900 -0.065 0.000 1.278 165 G CA -0.873 44.222 45.100 -0.007 0.000 0.860 165 G HN 0.550 nan 8.290 nan 0.000 0.504 166 W N -1.080 120.115 121.300 -0.175 0.000 3.031 166 W HA 0.672 5.332 4.660 -0.000 0.000 0.337 166 W C -0.532 175.600 176.519 -0.646 0.000 1.187 166 W CA -0.706 56.316 57.345 -0.540 0.000 1.166 166 W CB 2.426 31.402 29.460 -0.806 0.000 1.437 166 W HN 0.335 nan 8.180 nan 0.000 0.551 167 V N 1.768 121.295 119.914 -0.645 0.000 2.540 167 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 167 V C -1.212 174.506 176.094 -0.627 0.000 1.035 167 V CA -0.796 61.131 62.300 -0.621 0.000 0.873 167 V CB 0.770 32.071 31.823 -0.870 0.000 0.992 167 V HN 0.547 nan 8.190 nan 0.000 0.428 168 W N 4.062 125.339 121.300 -0.038 0.000 2.882 168 W HA 0.764 5.424 4.660 -0.000 0.000 0.345 168 W C -0.832 175.889 176.519 0.337 0.000 1.125 168 W CA -0.897 56.564 57.345 0.193 0.000 1.167 168 W CB 1.719 31.254 29.460 0.125 0.000 1.431 168 W HN 0.395 nan 8.180 nan 0.000 0.543 169 L N 3.935 125.620 121.223 0.770 0.000 2.298 169 L HA 0.771 5.111 4.340 -0.000 0.000 0.284 169 L C -0.529 176.646 176.870 0.509 0.000 1.013 169 L CA -0.887 54.360 54.840 0.677 0.000 0.824 169 L CB 0.465 42.969 42.059 0.742 0.000 1.221 169 L HN 0.353 nan 8.230 nan 0.000 0.418 170 V N 2.749 122.903 119.914 0.401 0.000 3.113 170 V HA 0.761 4.881 4.120 -0.000 0.000 0.316 170 V C -0.572 175.670 176.094 0.246 0.000 1.125 170 V CA -1.081 61.388 62.300 0.283 0.000 1.026 170 V CB 1.845 33.767 31.823 0.164 0.000 1.080 170 V HN 0.877 nan 8.190 nan 0.000 0.444 171 R N 2.802 123.424 120.500 0.204 0.000 2.239 171 R HA 0.424 4.764 4.340 -0.000 0.000 0.332 171 R C 0.255 176.623 176.300 0.114 0.000 0.988 171 R CA -0.150 56.034 56.100 0.139 0.000 0.859 171 R CB 0.077 30.431 30.300 0.090 0.000 1.148 171 R HN 1.070 nan 8.270 nan 0.000 0.482 172 N N 3.684 122.439 118.700 0.093 0.000 2.326 172 N HA 0.098 4.838 4.740 -0.000 0.000 0.239 172 N C -1.738 173.800 175.510 0.047 0.000 1.301 172 N CA -1.360 51.730 53.050 0.066 0.000 0.909 172 N CB 0.708 39.233 38.487 0.062 0.000 1.156 172 N HN 0.235 nan 8.380 nan 0.000 0.462 173 P HA -0.173 nan 4.420 nan 0.000 0.218 173 P C 0.736 178.048 177.300 0.019 0.000 1.146 173 P CA 1.591 64.705 63.100 0.024 0.000 0.813 173 P CB 0.064 31.774 31.700 0.016 0.000 0.778 174 Q N -2.031 117.781 119.800 0.020 0.000 2.444 174 Q HA 0.178 4.518 4.340 -0.000 0.000 0.206 174 Q C 1.232 177.239 176.000 0.012 0.000 0.948 174 Q CA 0.621 56.433 55.803 0.014 0.000 0.946 174 Q CB -0.212 28.533 28.738 0.013 0.000 1.027 174 Q HN 0.223 nan 8.270 nan 0.000 0.513 175 G N 0.997 109.807 108.800 0.017 0.000 2.141 175 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 175 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.242 175 G C -0.182 174.727 174.900 0.015 0.000 0.982 175 G CA -0.155 44.952 45.100 0.012 0.000 0.662 175 G HN 0.321 nan 8.290 nan 0.000 0.527 176 Q N -0.552 119.264 119.800 0.025 0.000 2.235 176 Q HA 0.701 5.040 4.340 -0.000 0.000 0.256 176 Q C 0.548 176.586 176.000 0.063 0.000 0.951 176 Q CA -0.859 54.957 55.803 0.023 0.000 0.890 176 Q CB 1.747 30.489 28.738 0.007 0.000 1.279 176 Q HN 0.333 nan 8.270 nan 0.000 0.444 177 L N 1.824 123.088 121.223 0.068 0.000 2.397 177 L HA 0.260 4.600 4.340 -0.000 0.000 0.271 177 L C -0.097 176.906 176.870 0.221 0.000 1.148 177 L CA 0.221 55.168 54.840 0.178 0.000 0.825 177 L CB 0.547 42.743 42.059 0.229 0.000 1.117 177 L HN 0.597 nan 8.230 nan 0.000 0.456 178 Q N 1.600 121.615 119.800 0.358 0.000 2.386 178 Q HA 0.391 4.731 4.340 -0.000 0.000 0.274 178 Q C -1.829 174.443 176.000 0.452 0.000 1.011 178 Q CA -0.605 55.422 55.803 0.373 0.000 0.867 178 Q CB 2.808 31.677 28.738 0.217 0.000 1.409 178 Q HN 0.377 nan 8.270 nan 0.000 0.395 179 V N 3.356 123.551 119.914 0.468 0.000 2.465 179 V HA 0.591 4.711 4.120 -0.000 0.000 0.279 179 V C -0.390 175.847 176.094 0.238 0.000 1.045 179 V CA -0.230 62.290 62.300 0.366 0.000 0.938 179 V CB 1.380 33.377 31.823 0.290 0.000 0.986 179 V HN 0.586 nan 8.190 nan 0.000 0.467 180 V N 3.707 123.753 119.914 0.220 0.000 3.012 180 V HA 0.633 4.753 4.120 -0.000 0.000 0.307 180 V C -0.302 175.906 176.094 0.191 0.000 1.166 180 V CA -0.535 61.873 62.300 0.181 0.000 0.974 180 V CB 2.800 34.737 31.823 0.190 0.000 1.040 180 V HN 0.941 nan 8.190 nan 0.000 0.428 181 S N 1.522 117.299 115.700 0.128 0.000 2.568 181 S HA 0.931 5.401 4.470 -0.000 0.000 0.302 181 S C -0.452 174.259 174.600 0.185 0.000 1.082 181 S CA -0.322 57.942 58.200 0.107 0.000 1.009 181 S CB 2.085 65.272 63.200 -0.022 0.000 1.069 181 S HN 1.109 nan 8.310 nan 0.000 0.500 182 T N -0.489 114.220 114.554 0.258 0.000 2.907 182 T HA 0.745 5.095 4.350 -0.000 0.000 0.292 182 T C -3.232 171.590 174.700 0.204 0.000 1.043 182 T CA -2.095 60.154 62.100 0.249 0.000 1.003 182 T CB 1.624 70.704 68.868 0.352 0.000 1.084 182 T HN 0.546 nan 8.240 nan 0.000 0.483 183 P HA 0.273 nan 4.420 nan 0.000 0.281 183 P C 0.097 177.512 177.300 0.191 0.000 1.249 183 P CA -0.038 63.124 63.100 0.103 0.000 0.810 183 P CB 0.606 32.342 31.700 0.059 0.000 1.008 184 N N 0.601 119.397 118.700 0.160 0.000 1.276 184 N HA -0.265 4.475 4.740 -0.000 0.000 0.137 184 N C 0.625 176.591 175.510 0.759 0.000 0.642 184 N CA 1.344 54.641 53.050 0.413 0.000 0.986 184 N CB -1.250 37.410 38.487 0.289 0.000 1.277 184 N HN 0.557 nan 8.380 nan 0.000 0.495 185 Q N 1.166 121.252 119.800 0.476 0.000 2.172 185 Q HA 0.241 4.581 4.340 -0.000 0.000 0.217 185 Q C -1.172 174.876 176.000 0.079 0.000 0.832 185 Q CA 0.156 56.104 55.803 0.243 0.000 1.010 185 Q CB 0.152 28.881 28.738 -0.013 0.000 1.133 185 Q HN 0.385 nan 8.270 nan 0.000 0.489 186 D N 1.701 122.179 120.400 0.131 0.000 2.443 186 D HA 0.032 4.672 4.640 -0.000 0.000 0.239 186 D C 0.016 176.302 176.300 -0.024 0.000 1.136 186 D CA 0.504 54.528 54.000 0.040 0.000 0.879 186 D CB 0.692 41.531 40.800 0.065 0.000 1.195 186 D HN -0.021 nan 8.370 nan 0.000 0.443 187 N N 1.906 120.512 118.700 -0.156 0.000 2.314 187 N HA 0.222 4.962 4.740 -0.000 0.000 0.304 187 N C -2.189 173.104 175.510 -0.362 0.000 1.073 187 N CA -1.976 50.856 53.050 -0.363 0.000 0.822 187 N CB 2.232 40.463 38.487 -0.427 0.000 1.280 187 N HN -0.119 nan 8.380 nan 0.000 0.489 188 P HA -0.042 nan 4.420 nan 0.000 0.225 188 P C 1.311 178.448 177.300 -0.271 0.000 1.148 188 P CA 0.881 63.758 63.100 -0.372 0.000 0.779 188 P CB -0.035 31.372 31.700 -0.487 0.000 0.780 189 I N -5.380 115.001 120.570 -0.316 0.000 2.916 189 I HA -0.116 4.054 4.170 -0.000 0.000 0.267 189 I C 1.735 177.763 176.117 -0.147 0.000 1.263 189 I CA 1.344 62.512 61.300 -0.221 0.000 1.471 189 I CB -0.807 37.044 38.000 -0.248 0.000 1.089 189 I HN -0.134 nan 8.210 nan 0.000 0.468 190 M N 0.830 120.344 119.600 -0.143 0.000 2.460 190 M HA -0.064 4.415 4.480 -0.000 0.000 0.263 190 M C 1.430 177.689 176.300 -0.067 0.000 1.071 190 M CA 1.546 56.789 55.300 -0.093 0.000 1.096 190 M CB -0.168 32.382 32.600 -0.083 0.000 1.408 190 M HN 0.316 nan 8.290 nan 0.000 0.463 191 E N -0.812 119.345 120.200 -0.072 0.000 2.498 191 E HA 0.189 4.539 4.350 -0.000 0.000 0.203 191 E C 1.047 177.626 176.600 -0.036 0.000 1.013 191 E CA 0.316 56.690 56.400 -0.044 0.000 0.927 191 E CB 0.702 30.380 29.700 -0.036 0.000 1.012 191 E HN 0.578 nan 8.360 nan 0.000 0.482 192 G N 1.460 110.231 108.800 -0.049 0.000 2.157 192 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.239 192 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.239 192 G C 0.298 175.190 174.900 -0.013 0.000 0.982 192 G CA 0.177 45.261 45.100 -0.027 0.000 0.650 192 G HN 0.209 nan 8.290 nan 0.000 0.527 193 S N -0.551 115.127 115.700 -0.036 0.000 2.585 193 S HA 0.581 5.051 4.470 -0.000 0.000 0.277 193 S C -0.477 174.114 174.600 -0.015 0.000 1.241 193 S CA -0.440 57.756 58.200 -0.006 0.000 1.041 193 S CB 1.423 64.610 63.200 -0.023 0.000 0.987 193 S HN 0.478 nan 8.310 nan 0.000 0.512 194 Y N 4.962 125.222 120.300 -0.067 0.000 2.385 194 Y HA 0.345 4.895 4.550 -0.000 0.000 0.341 194 Y C -2.337 173.521 175.900 -0.070 0.000 0.965 194 Y CA -2.467 55.589 58.100 -0.075 0.000 1.180 194 Y CB 1.024 39.468 38.460 -0.026 0.000 1.139 194 Y HN 0.375 nan 8.280 nan 0.000 0.502 195 P HA 0.106 nan 4.420 nan 0.000 0.279 195 P C 0.432 177.810 177.300 0.131 0.000 1.318 195 P CA 0.415 63.422 63.100 -0.154 0.000 0.819 195 P CB 0.898 32.202 31.700 -0.660 0.000 0.927 196 I N 3.634 124.433 120.570 0.381 0.000 2.233 196 I HA -0.075 4.095 4.170 -0.000 0.000 0.243 196 I C 1.470 177.814 176.117 0.379 0.000 1.093 196 I CA 1.455 63.009 61.300 0.424 0.000 1.380 196 I CB -0.142 38.080 38.000 0.371 0.000 1.067 196 I HN 0.359 nan 8.210 nan 0.000 0.413 197 M N -0.895 118.986 119.600 0.467 0.000 2.578 197 M HA 0.728 5.208 4.480 -0.000 0.000 0.276 197 M C -0.933 175.760 176.300 0.655 0.000 1.245 197 M CA -0.669 54.924 55.300 0.490 0.000 0.871 197 M CB 2.499 35.335 32.600 0.393 0.000 1.722 197 M HN -0.104 nan 8.290 nan 0.000 0.473 198 G N 1.088 110.207 108.800 0.532 0.000 2.673 198 G HA2 0.510 4.469 3.960 -0.000 0.000 0.292 198 G HA3 0.510 4.469 3.960 -0.000 0.000 0.292 198 G C -2.599 172.287 174.900 -0.023 0.000 1.450 198 G CA -0.549 44.664 45.100 0.187 0.000 0.837 198 G HN 0.793 nan 8.290 nan 0.000 0.505 199 N N 0.216 118.673 118.700 -0.404 0.000 2.269 199 N HA 0.434 5.174 4.740 -0.000 0.000 0.304 199 N C -1.547 173.339 175.510 -1.041 0.000 1.072 199 N CA -0.693 51.825 53.050 -0.888 0.000 0.802 199 N CB 2.562 40.292 38.487 -1.262 0.000 1.348 199 N HN 0.388 nan 8.380 nan 0.000 0.484 200 D N 1.835 121.319 120.400 -1.527 0.000 2.316 200 D HA 0.119 4.759 4.640 -0.000 0.000 0.245 200 D C 0.685 176.457 176.300 -0.879 0.000 1.171 200 D CA -0.237 52.610 54.000 -1.921 0.000 0.856 200 D CB 0.839 40.353 40.800 -2.143 0.000 1.090 200 D HN 0.336 nan 8.370 nan 0.000 0.476 201 V N 1.753 121.252 119.914 -0.692 0.000 3.271 201 V HA 0.387 4.507 4.120 -0.000 0.000 0.327 201 V C 0.187 176.156 176.094 -0.209 0.000 1.389 201 V CA -0.901 61.224 62.300 -0.292 0.000 1.156 201 V CB -1.031 30.631 31.823 -0.269 0.000 1.103 201 V HN 0.258 nan 8.190 nan 0.000 0.453 202 W N 1.456 122.355 121.300 -0.669 0.000 2.158 202 W HA 0.350 5.010 4.660 -0.000 0.000 0.339 202 W C 1.582 177.600 176.519 -0.835 0.000 1.294 202 W CA 0.081 56.991 57.345 -0.725 0.000 1.231 202 W CB 0.523 29.337 29.460 -1.076 0.000 1.143 202 W HN 0.248 nan 8.180 nan 0.000 0.571 203 E N 0.443 120.297 120.200 -0.577 0.000 2.209 203 E HA -0.278 4.071 4.350 -0.000 0.000 0.196 203 E C 1.947 178.090 176.600 -0.761 0.000 0.993 203 E CA 1.508 57.396 56.400 -0.853 0.000 0.819 203 E CB -0.219 29.137 29.700 -0.573 0.000 0.745 203 E HN 0.626 nan 8.360 nan 0.000 0.477 204 H N -0.877 117.943 119.070 -0.416 0.000 2.521 204 H HA 0.122 4.678 4.556 -0.000 0.000 0.286 204 H C 1.754 176.763 175.328 -0.531 0.000 1.034 204 H CA 0.816 56.608 56.048 -0.426 0.000 1.278 204 H CB 0.019 29.450 29.762 -0.552 0.000 1.386 204 H HN 0.110 nan 8.280 nan 0.000 0.567 205 A N 0.857 123.333 122.820 -0.573 0.000 2.167 205 A HA -0.036 4.283 4.320 -0.000 0.000 0.214 205 A C 1.220 178.592 177.584 -0.354 0.000 1.151 205 A CA 0.774 52.558 52.037 -0.421 0.000 0.735 205 A CB -0.535 18.204 19.000 -0.435 0.000 0.802 205 A HN 0.764 nan 8.150 nan 0.000 0.467 206 Y N -7.516 112.570 120.300 -0.357 0.000 2.795 206 Y HA 0.364 4.914 4.550 -0.000 0.000 0.274 206 Y C 1.196 177.132 175.900 0.061 0.000 1.035 206 Y CA -0.840 57.125 58.100 -0.226 0.000 1.252 206 Y CB -0.458 37.623 38.460 -0.630 0.000 1.399 206 Y HN -0.001 nan 8.280 nan 0.000 0.579 207 Y N 1.636 121.764 120.300 -0.286 0.000 2.242 207 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 207 Y C 2.041 177.941 175.900 0.000 0.000 1.137 207 Y CA 2.009 60.036 58.100 -0.122 0.000 1.181 207 Y CB -0.062 38.259 38.460 -0.233 0.000 0.989 207 Y HN 0.233 nan 8.280 nan 0.000 0.527 208 L N -0.624 120.648 121.223 0.081 0.000 2.046 208 L HA -0.248 4.091 4.340 -0.000 0.000 0.208 208 L C 2.576 179.417 176.870 -0.048 0.000 1.077 208 L CA 1.982 56.842 54.840 0.033 0.000 0.747 208 L CB -0.427 41.665 42.059 0.056 0.000 0.896 208 L HN 0.139 nan 8.230 nan 0.000 0.432 209 R N -1.247 119.211 120.500 -0.070 0.000 2.128 209 R HA -0.063 4.277 4.340 -0.000 0.000 0.211 209 R C 1.919 177.978 176.300 -0.403 0.000 1.067 209 R CA 0.769 56.709 56.100 -0.267 0.000 1.010 209 R CB 0.077 30.144 30.300 -0.388 0.000 0.922 209 R HN 0.218 nan 8.270 nan 0.000 0.457 210 Y N 0.399 120.708 120.300 0.014 0.000 2.481 210 Y HA 0.225 4.775 4.550 -0.000 0.000 0.258 210 Y C 0.741 176.569 175.900 -0.120 0.000 1.103 210 Y CA -0.274 57.831 58.100 0.008 0.000 1.287 210 Y CB 0.433 38.959 38.460 0.109 0.000 1.108 210 Y HN 0.026 nan 8.280 nan 0.000 0.529 211 Q N 0.157 119.806 119.800 -0.252 0.000 1.675 211 Q HA -0.351 3.989 4.340 -0.000 0.000 0.365 211 Q C 1.236 176.963 176.000 -0.455 0.000 0.856 211 Q CA 1.798 57.041 55.803 -0.935 0.000 0.832 211 Q CB -1.367 27.024 28.738 -0.578 0.000 3.604 211 Q HN 0.534 nan 8.270 nan 0.000 0.678 212 N N 1.074 119.673 118.700 -0.168 0.000 2.515 212 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 212 N C -0.205 175.374 175.510 0.115 0.000 1.109 212 N CA 0.792 53.927 53.050 0.141 0.000 0.903 212 N CB -0.026 38.535 38.487 0.122 0.000 0.969 212 N HN 0.346 nan 8.380 nan 0.000 0.450 213 R N 1.476 122.022 120.500 0.077 0.000 4.164 213 R HA 0.169 4.509 4.340 -0.000 0.000 0.195 213 R C 1.334 177.562 176.300 -0.120 0.000 1.712 213 R CA -0.263 55.853 56.100 0.027 0.000 1.457 213 R CB 0.163 30.513 30.300 0.084 0.000 1.387 213 R HN 0.241 nan 8.270 nan 0.000 0.785 214 R N 2.144 122.478 120.500 -0.276 0.000 2.091 214 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 214 R C -0.725 175.342 176.300 -0.387 0.000 1.136 214 R CA 1.406 57.111 56.100 -0.658 0.000 0.959 214 R CB -0.658 29.301 30.300 -0.569 0.000 0.856 214 R HN 0.267 nan 8.270 nan 0.000 0.437 215 P HA -0.162 nan 4.420 nan 0.000 0.218 215 P C 0.420 177.642 177.300 -0.130 0.000 1.148 215 P CA 1.474 64.491 63.100 -0.138 0.000 0.822 215 P CB -0.089 31.567 31.700 -0.074 0.000 0.784 216 E N -1.247 118.875 120.200 -0.129 0.000 2.072 216 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 216 E C 2.186 178.605 176.600 -0.301 0.000 0.985 216 E CA 0.814 57.164 56.400 -0.083 0.000 0.801 216 E CB -0.591 29.169 29.700 0.100 0.000 0.750 216 E HN 0.260 nan 8.360 nan 0.000 0.452 217 Y N 1.679 121.482 120.300 -0.829 0.000 2.145 217 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 217 Y C 1.927 177.589 175.900 -0.397 0.000 1.145 217 Y CA 1.341 58.810 58.100 -1.052 0.000 1.148 217 Y CB -0.385 37.426 38.460 -1.081 0.000 0.981 217 Y HN -0.072 nan 8.280 nan 0.000 0.507 218 L N 0.366 121.292 121.223 -0.495 0.000 2.079 218 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 218 L C 2.342 179.169 176.870 -0.073 0.000 1.081 218 L CA 1.488 56.114 54.840 -0.355 0.000 0.752 218 L CB -0.693 41.271 42.059 -0.158 0.000 0.896 218 L HN 0.315 nan 8.230 nan 0.000 0.433 219 N N 0.048 118.749 118.700 0.001 0.000 2.106 219 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 219 N C 1.612 177.249 175.510 0.211 0.000 1.029 219 N CA 1.239 54.398 53.050 0.182 0.000 0.848 219 N CB -0.384 38.157 38.487 0.090 0.000 1.007 219 N HN 0.315 nan 8.380 nan 0.000 0.423 220 N N 0.162 118.900 118.700 0.062 0.000 2.309 220 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 220 N C 1.396 176.933 175.510 0.045 0.000 1.018 220 N CA 0.272 53.381 53.050 0.098 0.000 0.876 220 N CB -0.459 38.132 38.487 0.173 0.000 0.972 220 N HN 0.385 nan 8.380 nan 0.000 0.434 221 W N 0.696 121.787 121.300 -0.348 0.000 2.350 221 W HA -0.158 4.502 4.660 -0.000 0.000 0.289 221 W C 1.183 177.473 176.519 -0.382 0.000 1.215 221 W CA 1.038 58.096 57.345 -0.479 0.000 1.236 221 W CB -0.691 28.267 29.460 -0.837 0.000 1.130 221 W HN 0.118 nan 8.180 nan 0.000 0.541 222 W N 0.648 121.856 121.300 -0.152 0.000 2.387 222 W HA -0.202 4.458 4.660 -0.000 0.000 0.272 222 W C 2.001 178.393 176.519 -0.213 0.000 1.224 222 W CA 1.041 58.254 57.345 -0.220 0.000 1.210 222 W CB -0.930 28.544 29.460 0.023 0.000 1.125 222 W HN -0.173 nan 8.180 nan 0.000 0.572 223 N N 0.131 118.838 118.700 0.011 0.000 2.512 223 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 223 N C 1.443 176.874 175.510 -0.132 0.000 1.073 223 N CA 1.583 54.629 53.050 -0.006 0.000 0.911 223 N CB -0.079 38.427 38.487 0.033 0.000 0.964 223 N HN 0.284 nan 8.380 nan 0.000 0.447 224 V N -3.436 116.285 119.914 -0.322 0.000 3.432 224 V HA 0.286 4.406 4.120 -0.000 0.000 0.298 224 V C 0.596 176.360 176.094 -0.550 0.000 1.464 224 V CA -0.321 61.753 62.300 -0.377 0.000 1.046 224 V CB -0.027 31.595 31.823 -0.335 0.000 0.887 224 V HN -0.263 nan 8.190 nan 0.000 0.441 225 V N 3.415 122.885 119.914 -0.740 0.000 2.540 225 V HA 0.144 4.264 4.120 -0.000 0.000 0.297 225 V C 0.657 176.316 176.094 -0.726 0.000 1.024 225 V CA 0.552 62.288 62.300 -0.940 0.000 1.105 225 V CB 0.499 31.596 31.823 -1.211 0.000 0.938 225 V HN 0.648 nan 8.190 nan 0.000 0.482 226 N N 4.469 122.830 118.700 -0.565 0.000 2.602 226 N HA 0.139 4.879 4.740 -0.000 0.000 0.238 226 N C 0.500 175.844 175.510 -0.277 0.000 1.084 226 N CA -0.236 52.626 53.050 -0.312 0.000 0.952 226 N CB 0.202 38.599 38.487 -0.150 0.000 1.244 226 N HN 0.675 nan 8.380 nan 0.000 0.512 227 W N 1.831 123.105 121.300 -0.043 0.000 2.425 227 W HA -0.083 4.577 4.660 -0.000 0.000 0.277 227 W C 2.142 178.656 176.519 -0.008 0.000 1.231 227 W CA 0.124 57.452 57.345 -0.028 0.000 1.248 227 W CB 0.108 29.529 29.460 -0.064 0.000 1.117 227 W HN 0.429 nan 8.180 nan 0.000 0.568 228 S N 0.126 115.932 115.700 0.177 0.000 2.356 228 S HA -0.231 4.239 4.470 -0.000 0.000 0.223 228 S C 1.610 176.275 174.600 0.110 0.000 1.032 228 S CA 1.738 60.012 58.200 0.123 0.000 1.005 228 S CB -0.359 62.891 63.200 0.083 0.000 0.867 228 S HN 0.220 nan 8.310 nan 0.000 0.449 229 E N 1.522 121.776 120.200 0.089 0.000 2.072 229 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 229 E C 1.772 178.443 176.600 0.118 0.000 0.985 229 E CA 0.929 57.387 56.400 0.096 0.000 0.801 229 E CB -0.396 29.355 29.700 0.085 0.000 0.750 229 E HN 0.519 nan 8.360 nan 0.000 0.452 230 I N 0.809 121.449 120.570 0.117 0.000 2.361 230 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 230 I C 2.043 178.279 176.117 0.198 0.000 1.133 230 I CA 0.733 62.133 61.300 0.168 0.000 1.413 230 I CB -0.345 37.754 38.000 0.166 0.000 1.073 230 I HN 0.173 nan 8.210 nan 0.000 0.424 231 N N 1.044 119.854 118.700 0.184 0.000 2.216 231 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 231 N C 1.940 177.507 175.510 0.095 0.000 1.017 231 N CA 1.068 54.198 53.050 0.133 0.000 0.861 231 N CB -0.051 38.501 38.487 0.109 0.000 0.986 231 N HN 0.354 nan 8.380 nan 0.000 0.428 232 R N 0.752 121.311 120.500 0.099 0.000 2.081 232 R HA 0.009 4.349 4.340 -0.000 0.000 0.235 232 R C 2.180 178.534 176.300 0.089 0.000 1.131 232 R CA 1.027 57.178 56.100 0.085 0.000 0.960 232 R CB -0.099 30.258 30.300 0.096 0.000 0.856 232 R HN 0.249 nan 8.270 nan 0.000 0.436 233 R N -0.318 120.260 120.500 0.129 0.000 2.115 233 R HA -0.029 4.311 4.340 -0.000 0.000 0.230 233 R C 2.137 178.462 176.300 0.041 0.000 1.111 233 R CA 1.538 57.740 56.100 0.169 0.000 0.976 233 R CB -0.337 30.128 30.300 0.276 0.000 0.870 233 R HN 0.178 nan 8.270 nan 0.000 0.445 234 T N 1.388 115.976 114.554 0.057 0.000 2.746 234 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 234 T C 1.796 176.455 174.700 -0.069 0.000 1.039 234 T CA 1.247 63.349 62.100 0.004 0.000 1.142 234 T CB -0.077 68.826 68.868 0.058 0.000 0.866 234 T HN 0.341 nan 8.240 nan 0.000 0.444 235 Q N 0.742 120.521 119.800 -0.036 0.000 2.046 235 Q HA 0.041 4.381 4.340 -0.000 0.000 0.200 235 Q C 2.737 178.682 176.000 -0.092 0.000 0.975 235 Q CA 1.377 57.153 55.803 -0.045 0.000 0.836 235 Q CB -0.325 28.408 28.738 -0.009 0.000 0.896 235 Q HN 0.542 nan 8.270 nan 0.000 0.428 236 A N 1.282 124.038 122.820 -0.106 0.000 1.972 236 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 236 A C 1.438 178.807 177.584 -0.358 0.000 1.169 236 A CA 0.916 52.871 52.037 -0.136 0.000 0.635 236 A CB -0.555 18.436 19.000 -0.014 0.000 0.810 236 A HN 0.433 nan 8.150 nan 0.000 0.446 237 S N -1.528 113.778 115.700 -0.656 0.000 2.600 237 S HA 0.642 5.112 4.470 -0.000 0.000 0.265 237 S C 0.152 174.551 174.600 -0.335 0.000 1.325 237 S CA 0.448 58.122 58.200 -0.878 0.000 1.002 237 S CB 0.981 63.637 63.200 -0.907 0.000 0.921 237 S HN 1.569 nan 8.310 nan 0.000 0.554 238 R N 0.000 120.371 120.500 -0.216 0.000 2.786 238 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 238 R CA 0.000 nan 56.100 nan 0.000 0.921 238 R CB 0.000 nan 30.300 nan 0.000 0.687 238 R HN 0.000 nan 8.270 nan 0.000 0.535