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 2wy3_1_D DATA FIRST_RESID 27 DATA SEQUENCE VDLGSKSSNS TcRLNVTELA SIHPGETWTL HGMCISIcYY ENVTEDEIIG DATA SEQUENCE VAFTWQHNES VVDLWLYQND TVIRNFSDIT TNILQDGLKM RTVPVTKLYT DATA SEQUENCE SRMVTNLTVG RYDcLRcENG TTKIIERLYV RLG 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 27 V HA 0.000 nan 4.120 nan 0.000 0.244 27 V C 0.000 176.101 176.094 0.011 0.000 1.182 27 V CA 0.000 62.309 62.300 0.016 0.000 1.235 27 V CB 0.000 31.836 31.823 0.021 0.000 1.184 28 D N 3.792 124.197 120.400 0.008 0.000 2.185 28 D HA 0.798 5.438 4.640 -0.000 0.000 0.247 28 D C -0.381 175.919 176.300 0.001 0.000 1.027 28 D CA -0.155 53.848 54.000 0.005 0.000 0.861 28 D CB 2.461 43.264 40.800 0.004 0.000 1.202 28 D HN 0.355 nan 8.370 nan 0.000 0.453 29 L N 0.452 121.676 121.223 0.002 0.000 2.298 29 L HA 0.784 5.124 4.340 -0.000 0.000 0.268 29 L C 1.094 177.965 176.870 0.002 0.000 1.010 29 L CA -0.624 54.215 54.840 -0.002 0.000 0.812 29 L CB 1.565 43.625 42.059 0.002 0.000 1.331 29 L HN 0.626 nan 8.230 nan 0.000 0.450 30 G N 0.552 109.352 108.800 0.001 0.000 2.548 30 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.208 30 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.208 30 G C -0.813 174.087 174.900 0.000 0.000 1.308 30 G CA -0.143 44.961 45.100 0.007 0.000 0.924 30 G HN 0.785 nan 8.290 nan 0.000 0.540 31 S N -0.689 115.014 115.700 0.004 0.000 2.707 31 S HA 0.592 5.062 4.470 -0.000 0.000 0.303 31 S C 1.131 175.732 174.600 0.001 0.000 1.132 31 S CA 0.317 58.517 58.200 0.000 0.000 1.046 31 S CB 1.376 64.578 63.200 0.003 0.000 1.004 31 S HN 0.770 nan 8.310 nan 0.000 0.483 32 K N 2.224 122.623 120.400 -0.002 0.000 2.032 32 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 32 K C 2.248 178.848 176.600 -0.000 0.000 1.048 32 K CA 1.852 58.138 56.287 -0.001 0.000 0.927 32 K CB -0.326 32.172 32.500 -0.003 0.000 0.712 32 K HN 0.796 nan 8.250 nan 0.000 0.441 33 S N 0.493 116.192 115.700 -0.001 0.000 2.442 33 S HA -0.065 4.404 4.470 -0.000 0.000 0.236 33 S C 1.784 176.386 174.600 0.003 0.000 1.007 33 S CA 1.275 59.475 58.200 -0.000 0.000 0.965 33 S CB -0.053 63.146 63.200 -0.002 0.000 0.773 33 S HN 0.049 nan 8.310 nan 0.000 0.504 34 S N 1.999 117.702 115.700 0.005 0.000 2.575 34 S HA 0.230 4.699 4.470 -0.000 0.000 0.215 34 S C 0.609 175.214 174.600 0.008 0.000 0.966 34 S CA 0.186 58.390 58.200 0.008 0.000 0.911 34 S CB -0.598 62.609 63.200 0.011 0.000 0.780 34 S HN 0.668 nan 8.310 nan 0.000 0.514 35 N N 1.709 120.413 118.700 0.006 0.000 2.708 35 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 35 N C -0.530 174.984 175.510 0.008 0.000 1.097 35 N CA 0.880 53.934 53.050 0.006 0.000 0.710 35 N CB -1.485 37.006 38.487 0.006 0.000 1.032 35 N HN 0.287 nan 8.380 nan 0.000 0.551 36 S N -0.084 115.622 115.700 0.009 0.000 2.259 36 S HA 0.521 4.991 4.470 -0.000 0.000 0.181 36 S C -0.344 174.263 174.600 0.011 0.000 1.589 36 S CA 0.216 58.423 58.200 0.012 0.000 1.234 36 S CB 0.042 63.251 63.200 0.016 0.000 1.119 36 S HN 0.458 nan 8.310 nan 0.000 0.458 37 T N 0.437 114.996 114.554 0.009 0.000 2.908 37 T HA 0.808 5.158 4.350 -0.000 0.000 0.290 37 T C -0.082 174.623 174.700 0.009 0.000 1.034 37 T CA -0.788 61.317 62.100 0.008 0.000 1.010 37 T CB 0.975 69.846 68.868 0.005 0.000 1.068 37 T HN 0.939 nan 8.240 nan 0.000 0.481 38 c N 1.490 120.096 118.600 0.009 0.000 2.783 38 c HA 0.888 5.458 4.570 -0.000 0.000 0.312 38 c C -0.474 173.621 174.090 0.009 0.000 1.182 38 c CA -1.120 55.215 56.329 0.010 0.000 1.432 38 c CB 1.001 43.519 42.510 0.013 0.000 1.933 38 c HN 1.193 nan 8.230 nan 0.000 0.473 39 R N 2.067 122.572 120.500 0.009 0.000 2.216 39 R HA 0.593 4.933 4.340 -0.000 0.000 0.332 39 R C -0.424 175.881 176.300 0.009 0.000 1.056 39 R CA -0.658 55.448 56.100 0.009 0.000 0.901 39 R CB 0.304 30.609 30.300 0.008 0.000 1.039 39 R HN 0.905 nan 8.270 nan 0.000 0.456 40 L N 4.149 125.378 121.223 0.010 0.000 2.455 40 L HA 0.274 4.613 4.340 -0.000 0.000 0.272 40 L C -0.718 176.158 176.870 0.010 0.000 1.174 40 L CA 0.651 55.497 54.840 0.010 0.000 0.869 40 L CB 0.401 42.467 42.059 0.011 0.000 1.130 40 L HN 0.694 nan 8.230 nan 0.000 0.474 41 N N 3.773 122.478 118.700 0.009 0.000 2.573 41 N HA 0.131 4.870 4.740 -0.000 0.000 0.262 41 N C 0.651 176.164 175.510 0.005 0.000 1.029 41 N CA -0.128 52.926 53.050 0.007 0.000 0.882 41 N CB 1.410 39.901 38.487 0.007 0.000 1.204 41 N HN 0.532 nan 8.380 nan 0.000 0.519 42 V N 1.484 121.400 119.914 0.004 0.000 2.720 42 V HA -0.094 4.025 4.120 -0.000 0.000 0.256 42 V C 1.605 177.694 176.094 -0.008 0.000 1.082 42 V CA 1.716 64.014 62.300 -0.002 0.000 1.101 42 V CB -1.129 30.691 31.823 -0.004 0.000 0.693 42 V HN 0.507 nan 8.190 nan 0.000 0.479 43 T N 0.770 115.321 114.554 -0.004 0.000 2.962 43 T HA -0.071 4.279 4.350 -0.000 0.000 0.270 43 T C 1.614 176.312 174.700 -0.002 0.000 1.088 43 T CA 1.767 63.864 62.100 -0.005 0.000 1.127 43 T CB -0.267 68.600 68.868 -0.002 0.000 0.883 43 T HN 0.730 nan 8.240 nan 0.000 0.493 44 E N 0.511 120.712 120.200 0.001 0.000 2.442 44 E HA 0.175 4.525 4.350 -0.000 0.000 0.195 44 E C 1.889 178.491 176.600 0.004 0.000 1.030 44 E CA 0.010 56.413 56.400 0.005 0.000 0.869 44 E CB -0.076 29.629 29.700 0.007 0.000 0.857 44 E HN 0.418 nan 8.360 nan 0.000 0.505 45 L N 0.862 122.083 121.223 -0.002 0.000 2.042 45 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 45 L C 2.627 179.494 176.870 -0.006 0.000 1.076 45 L CA 1.159 55.995 54.840 -0.007 0.000 0.749 45 L CB -0.557 41.491 42.059 -0.018 0.000 0.893 45 L HN 0.175 nan 8.230 nan 0.000 0.432 46 A N 0.178 122.995 122.820 -0.005 0.000 1.940 46 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 46 A C 2.408 180.007 177.584 0.024 0.000 1.176 46 A CA 2.156 54.197 52.037 0.007 0.000 0.631 46 A CB -0.589 18.416 19.000 0.008 0.000 0.814 46 A HN 0.554 nan 8.150 nan 0.000 0.446 47 S N -1.144 114.571 115.700 0.024 0.000 2.593 47 S HA 0.289 4.758 4.470 -0.000 0.000 0.217 47 S C 0.525 175.155 174.600 0.049 0.000 0.966 47 S CA -0.375 57.846 58.200 0.036 0.000 0.914 47 S CB -0.478 62.739 63.200 0.028 0.000 0.776 47 S HN 0.390 nan 8.310 nan 0.000 0.523 48 I N 2.669 123.263 120.570 0.040 0.000 2.529 48 I HA 0.136 4.306 4.170 -0.000 0.000 0.284 48 I C 0.560 176.722 176.117 0.076 0.000 1.082 48 I CA -0.449 60.884 61.300 0.054 0.000 1.406 48 I CB 0.405 38.423 38.000 0.030 0.000 1.405 48 I HN 0.275 nan 8.210 nan 0.000 0.548 49 H N 8.055 127.133 119.070 0.014 0.000 2.878 49 H HA 0.273 4.829 4.556 -0.000 0.000 0.290 49 H C -2.339 172.998 175.328 0.015 0.000 1.065 49 H CA -1.386 54.673 56.048 0.018 0.000 1.477 49 H CB 0.545 30.316 29.762 0.016 0.000 1.484 49 H HN 0.266 nan 8.280 nan 0.000 0.504 50 P HA 0.150 nan 4.420 nan 0.000 0.277 50 P C 0.984 178.158 177.300 -0.211 0.000 1.240 50 P CA -0.248 62.735 63.100 -0.196 0.000 0.798 50 P CB 1.221 32.830 31.700 -0.152 0.000 0.979 51 G N 0.635 109.388 108.800 -0.077 0.000 2.432 51 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 51 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 51 G C 0.242 175.110 174.900 -0.052 0.000 1.135 51 G CA 0.681 45.758 45.100 -0.038 0.000 0.767 51 G HN 0.638 nan 8.290 nan 0.000 0.550 52 E N -0.801 119.366 120.200 -0.055 0.000 2.352 52 E HA 0.456 4.806 4.350 -0.000 0.000 0.280 52 E C -1.456 175.181 176.600 0.061 0.000 0.930 52 E CA -0.651 55.738 56.400 -0.018 0.000 0.765 52 E CB 1.725 31.398 29.700 -0.046 0.000 1.219 52 E HN 0.107 nan 8.360 nan 0.000 0.434 53 T N 0.572 115.204 114.554 0.130 0.000 2.909 53 T HA 0.794 5.144 4.350 -0.000 0.000 0.299 53 T C -0.706 174.265 174.700 0.452 0.000 1.073 53 T CA -0.820 61.425 62.100 0.243 0.000 0.999 53 T CB 1.161 70.113 68.868 0.140 0.000 1.098 53 T HN 0.611 nan 8.240 nan 0.000 0.477 54 W N -0.514 120.833 121.300 0.079 0.000 2.926 54 W HA 0.635 5.294 4.660 -0.000 0.000 0.361 54 W C -2.234 174.376 176.519 0.153 0.000 1.195 54 W CA -1.051 56.354 57.345 0.099 0.000 1.177 54 W CB 0.311 29.801 29.460 0.051 0.000 1.453 54 W HN 0.737 nan 8.180 nan 0.000 0.571 55 T N 2.366 116.980 114.554 0.099 0.000 2.876 55 T HA 0.697 5.047 4.350 -0.000 0.000 0.289 55 T C -0.626 173.980 174.700 -0.155 0.000 1.014 55 T CA -0.566 61.475 62.100 -0.098 0.000 0.986 55 T CB 1.993 70.855 68.868 -0.010 0.000 1.021 55 T HN 0.335 nan 8.240 nan 0.000 0.458 56 L N 2.608 123.643 121.223 -0.313 0.000 2.346 56 L HA 0.525 4.865 4.340 -0.000 0.000 0.276 56 L C -0.718 176.020 176.870 -0.220 0.000 1.006 56 L CA -0.942 53.793 54.840 -0.175 0.000 0.817 56 L CB 1.523 43.438 42.059 -0.239 0.000 1.272 56 L HN 0.704 nan 8.230 nan 0.000 0.421 57 H N 1.462 120.536 119.070 0.006 0.000 2.541 57 H HA 0.446 5.002 4.556 -0.000 0.000 0.316 57 H C 0.748 176.087 175.328 0.018 0.000 1.043 57 H CA 0.431 56.488 56.048 0.015 0.000 1.232 57 H CB 1.559 31.335 29.762 0.022 0.000 1.406 57 H HN 0.815 nan 8.280 nan 0.000 0.469 58 G N 2.655 111.507 108.800 0.087 0.000 2.157 58 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 58 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 58 G C 0.095 175.017 174.900 0.036 0.000 0.979 58 G CA 0.300 45.440 45.100 0.067 0.000 0.650 58 G HN 0.632 nan 8.290 nan 0.000 0.529 59 M N -0.389 119.217 119.600 0.010 0.000 2.484 59 M HA 0.623 5.103 4.480 -0.000 0.000 0.289 59 M C -1.122 175.136 176.300 -0.070 0.000 1.206 59 M CA -0.869 54.424 55.300 -0.011 0.000 0.892 59 M CB 2.189 34.800 32.600 0.018 0.000 1.712 59 M HN 0.492 nan 8.290 nan 0.000 0.462 60 C N 6.619 125.864 119.300 -0.091 0.000 3.002 60 C HA 0.648 5.108 4.460 -0.000 0.000 0.248 60 C C -1.305 173.589 174.990 -0.162 0.000 1.153 60 C CA -0.398 58.506 59.018 -0.189 0.000 1.502 60 C CB -1.017 26.585 27.740 -0.230 0.000 1.805 60 C HN 0.816 nan 8.230 nan 0.000 0.450 61 I N 4.487 124.989 120.570 -0.112 0.000 2.468 61 I HA 0.326 4.496 4.170 -0.000 0.000 0.284 61 I C -0.043 176.081 176.117 0.012 0.000 1.038 61 I CA 0.147 61.437 61.300 -0.018 0.000 1.083 61 I CB 1.770 39.812 38.000 0.070 0.000 1.223 61 I HN 0.522 nan 8.210 nan 0.000 0.443 62 S N 7.826 123.520 115.700 -0.009 0.000 2.449 62 S HA 0.720 5.190 4.470 -0.000 0.000 0.310 62 S C -0.727 173.900 174.600 0.045 0.000 1.096 62 S CA -0.420 57.809 58.200 0.049 0.000 1.095 62 S CB 0.752 63.947 63.200 -0.008 0.000 1.007 62 S HN 0.496 nan 8.310 nan 0.000 0.474 63 I N 5.074 125.661 120.570 0.028 0.000 2.521 63 I HA 0.297 4.467 4.170 -0.000 0.000 0.277 63 I C -0.451 175.616 176.117 -0.084 0.000 1.054 63 I CA -0.667 60.519 61.300 -0.191 0.000 1.117 63 I CB 1.054 38.876 38.000 -0.297 0.000 1.217 63 I HN 0.574 nan 8.210 nan 0.000 0.469 64 c N 4.038 122.613 118.600 -0.041 0.000 2.604 64 c HA 0.269 4.839 4.570 -0.000 0.000 0.396 64 c C 0.020 174.143 174.090 0.055 0.000 1.282 64 c CA -0.537 55.800 56.329 0.014 0.000 2.292 64 c CB -0.140 42.434 42.510 0.107 0.000 2.633 64 c HN 0.624 nan 8.230 nan 0.000 0.620 65 Y N 1.176 121.370 120.300 -0.176 0.000 2.338 65 Y HA 0.518 5.067 4.550 -0.000 0.000 0.328 65 Y C -1.020 174.779 175.900 -0.169 0.000 0.965 65 Y CA -0.506 57.534 58.100 -0.100 0.000 1.208 65 Y CB 0.417 38.813 38.460 -0.107 0.000 1.132 65 Y HN 0.738 nan 8.280 nan 0.000 0.469 66 Y N 4.369 124.623 120.300 -0.076 0.000 2.328 66 Y HA 0.337 4.887 4.550 -0.000 0.000 0.333 66 Y C -0.148 175.704 175.900 -0.080 0.000 0.958 66 Y CA -0.929 57.155 58.100 -0.027 0.000 1.167 66 Y CB 1.302 39.739 38.460 -0.038 0.000 1.151 66 Y HN 0.533 nan 8.280 nan 0.000 0.470 67 E N 2.171 122.446 120.200 0.125 0.000 2.313 67 E HA 0.112 4.462 4.350 -0.000 0.000 0.272 67 E C -0.104 176.545 176.600 0.082 0.000 1.038 67 E CA -0.633 55.812 56.400 0.075 0.000 0.863 67 E CB 0.579 30.345 29.700 0.110 0.000 1.060 67 E HN 0.565 nan 8.360 nan 0.000 0.402 68 N N 1.142 119.872 118.700 0.051 0.000 2.727 68 N HA -0.167 4.573 4.740 -0.000 0.000 0.251 68 N C -1.416 174.126 175.510 0.052 0.000 1.040 68 N CA 0.227 53.304 53.050 0.046 0.000 0.712 68 N CB -1.013 37.502 38.487 0.046 0.000 0.912 68 N HN 0.230 nan 8.380 nan 0.000 0.545 69 V N 1.520 121.463 119.914 0.049 0.000 2.508 69 V HA 0.252 4.371 4.120 -0.000 0.000 0.281 69 V C 1.404 177.509 176.094 0.019 0.000 1.041 69 V CA 0.198 62.520 62.300 0.037 0.000 1.016 69 V CB 1.082 32.916 31.823 0.017 0.000 0.984 69 V HN 0.512 nan 8.190 nan 0.000 0.478 70 T N 0.768 115.330 114.554 0.012 0.000 2.874 70 T HA 0.264 4.614 4.350 -0.000 0.000 0.281 70 T C 1.068 175.762 174.700 -0.010 0.000 0.994 70 T CA -0.243 61.859 62.100 0.004 0.000 1.015 70 T CB 1.355 70.226 68.868 0.005 0.000 1.028 70 T HN 0.749 nan 8.240 nan 0.000 0.523 71 E N 0.634 120.826 120.200 -0.013 0.000 2.097 71 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 71 E C 1.263 177.840 176.600 -0.038 0.000 1.000 71 E CA 1.893 58.277 56.400 -0.026 0.000 0.804 71 E CB -0.123 29.564 29.700 -0.023 0.000 0.740 71 E HN 0.857 nan 8.360 nan 0.000 0.454 72 D N 0.028 120.411 120.400 -0.028 0.000 2.328 72 D HA -0.051 4.589 4.640 -0.000 0.000 0.221 72 D C 0.052 176.333 176.300 -0.031 0.000 1.072 72 D CA -0.052 53.929 54.000 -0.031 0.000 0.850 72 D CB -0.285 40.502 40.800 -0.022 0.000 0.922 72 D HN 0.180 nan 8.370 nan 0.000 0.516 73 E N 0.826 121.009 120.200 -0.028 0.000 2.299 73 E HA 0.178 4.528 4.350 -0.000 0.000 0.272 73 E C -0.260 176.315 176.600 -0.042 0.000 1.043 73 E CA -0.357 56.029 56.400 -0.025 0.000 0.895 73 E CB 0.606 30.298 29.700 -0.013 0.000 1.011 73 E HN 0.211 nan 8.360 nan 0.000 0.432 74 I N 7.325 127.873 120.570 -0.037 0.000 2.325 74 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 74 I C 0.394 176.474 176.117 -0.062 0.000 1.019 74 I CA -0.334 60.939 61.300 -0.045 0.000 1.302 74 I CB 0.392 38.373 38.000 -0.030 0.000 1.401 74 I HN 0.453 nan 8.210 nan 0.000 0.485 75 I N 2.633 123.136 120.570 -0.112 0.000 3.206 75 I HA 1.070 5.240 4.170 -0.000 0.000 0.313 75 I C 0.075 176.043 176.117 -0.249 0.000 1.103 75 I CA -0.722 60.464 61.300 -0.191 0.000 0.985 75 I CB 2.295 40.002 38.000 -0.488 0.000 1.240 75 I HN 0.613 nan 8.210 nan 0.000 0.464 76 G N 0.614 109.231 108.800 -0.305 0.000 2.321 76 G HA2 0.478 4.438 3.960 -0.000 0.000 0.296 76 G HA3 0.478 4.438 3.960 -0.000 0.000 0.296 76 G C -2.085 172.536 174.900 -0.465 0.000 1.287 76 G CA -0.513 44.264 45.100 -0.538 0.000 0.846 76 G HN 0.635 nan 8.290 nan 0.000 0.508 77 V N 0.374 119.898 119.914 -0.649 0.000 2.577 77 V HA 0.759 4.879 4.120 -0.000 0.000 0.303 77 V C 0.399 176.483 176.094 -0.018 0.000 1.042 77 V CA -0.207 61.904 62.300 -0.315 0.000 0.872 77 V CB 1.153 32.758 31.823 -0.363 0.000 0.998 77 V HN 1.622 nan 8.190 nan 0.000 0.423 78 A N 4.576 127.458 122.820 0.103 0.000 2.306 78 A HA 0.880 5.200 4.320 -0.000 0.000 0.314 78 A C -1.142 176.582 177.584 0.233 0.000 1.164 78 A CA -0.338 51.806 52.037 0.179 0.000 0.822 78 A CB 0.891 19.930 19.000 0.065 0.000 1.130 78 A HN 0.877 nan 8.150 nan 0.000 0.496 79 F N 1.904 121.870 119.950 0.026 0.000 2.477 79 F HA 0.614 5.141 4.527 -0.000 0.000 0.335 79 F C -0.397 175.259 175.800 -0.239 0.000 1.130 79 F CA -0.459 57.350 58.000 -0.319 0.000 0.948 79 F CB 1.898 40.596 39.000 -0.504 0.000 1.154 79 F HN 0.400 nan 8.300 nan 0.000 0.439 80 T N 6.304 120.389 114.554 -0.782 0.000 2.770 80 T HA 0.114 4.464 4.350 -0.000 0.000 0.283 80 T C -1.118 173.040 174.700 -0.905 0.000 0.988 80 T CA -0.223 61.463 62.100 -0.690 0.000 0.957 80 T CB 0.397 69.078 68.868 -0.312 0.000 0.930 80 T HN 0.603 nan 8.240 nan 0.000 0.443 81 W N 3.321 124.003 121.300 -1.031 0.000 2.223 81 W HA 0.114 4.774 4.660 -0.000 0.000 0.334 81 W C 1.615 177.930 176.519 -0.340 0.000 1.334 81 W CA -0.828 56.111 57.345 -0.677 0.000 1.246 81 W CB 0.410 29.657 29.460 -0.355 0.000 1.184 81 W HN 0.831 nan 8.180 nan 0.000 0.563 82 Q N 2.232 121.790 119.800 -0.403 0.000 2.135 82 Q HA -0.259 4.080 4.340 -0.000 0.000 0.204 82 Q C 1.340 176.851 176.000 -0.814 0.000 0.981 82 Q CA 1.762 57.215 55.803 -0.583 0.000 0.856 82 Q CB -0.152 28.183 28.738 -0.671 0.000 0.902 82 Q HN 0.582 nan 8.270 nan 0.000 0.425 83 H N -1.149 117.242 119.070 -1.130 0.000 2.551 83 H HA 0.221 4.777 4.556 -0.000 0.000 0.271 83 H C -0.087 174.817 175.328 -0.707 0.000 0.984 83 H CA 0.239 55.651 56.048 -1.060 0.000 1.164 83 H CB 0.583 29.404 29.762 -1.569 0.000 1.437 83 H HN 0.114 nan 8.280 nan 0.000 0.550 84 N N 0.903 119.386 118.700 -0.362 0.000 2.752 84 N HA -0.059 4.681 4.740 -0.000 0.000 0.268 84 N C 0.699 176.204 175.510 -0.009 0.000 1.190 84 N CA -0.055 52.962 53.050 -0.054 0.000 0.897 84 N CB 1.230 39.814 38.487 0.160 0.000 1.515 84 N HN 0.310 nan 8.380 nan 0.000 0.567 85 E N 0.574 120.740 120.200 -0.056 0.000 2.333 85 E HA -0.055 4.295 4.350 -0.000 0.000 0.198 85 E C 0.243 176.820 176.600 -0.038 0.000 1.007 85 E CA 1.033 57.397 56.400 -0.062 0.000 0.845 85 E CB 0.106 29.773 29.700 -0.054 0.000 0.766 85 E HN 0.282 nan 8.360 nan 0.000 0.507 86 S N 0.350 116.047 115.700 -0.005 0.000 2.562 86 S HA 0.075 4.545 4.470 -0.000 0.000 0.221 86 S C 0.374 174.977 174.600 0.005 0.000 0.975 86 S CA -0.014 58.187 58.200 0.001 0.000 0.918 86 S CB 0.533 63.741 63.200 0.014 0.000 0.772 86 S HN 0.083 nan 8.310 nan 0.000 0.531 87 V N 2.924 122.852 119.914 0.023 0.000 2.334 87 V HA 0.395 4.515 4.120 -0.000 0.000 0.267 87 V C -0.339 175.692 176.094 -0.106 0.000 1.040 87 V CA -0.277 62.028 62.300 0.008 0.000 0.866 87 V CB 0.895 32.791 31.823 0.122 0.000 1.019 87 V HN 0.025 nan 8.190 nan 0.000 0.468 88 V N 3.783 123.637 119.914 -0.100 0.000 2.735 88 V HA 0.627 4.747 4.120 -0.000 0.000 0.310 88 V C -0.636 175.436 176.094 -0.037 0.000 1.061 88 V CA -0.605 61.617 62.300 -0.130 0.000 0.913 88 V CB 2.392 34.172 31.823 -0.070 0.000 1.005 88 V HN 0.779 nan 8.190 nan 0.000 0.428 89 D N 1.720 122.138 120.400 0.030 0.000 2.493 89 D HA 0.797 5.436 4.640 -0.000 0.000 0.239 89 D C -1.641 174.900 176.300 0.402 0.000 1.049 89 D CA -0.383 53.733 54.000 0.194 0.000 1.008 89 D CB 2.421 43.284 40.800 0.104 0.000 1.398 89 D HN 0.415 nan 8.370 nan 0.000 0.513 90 L N 1.954 123.512 121.223 0.559 0.000 2.513 90 L HA 0.575 4.915 4.340 -0.000 0.000 0.261 90 L C -1.764 175.334 176.870 0.379 0.000 0.945 90 L CA -0.556 54.540 54.840 0.426 0.000 0.848 90 L CB 1.588 43.767 42.059 0.201 0.000 1.334 90 L HN 0.488 nan 8.230 nan 0.000 0.407 91 W N 5.439 126.680 121.300 -0.099 0.000 2.761 91 W HA 0.785 5.445 4.660 -0.000 0.000 0.340 91 W C -2.280 174.185 176.519 -0.091 0.000 1.072 91 W CA -1.126 56.086 57.345 -0.221 0.000 1.215 91 W CB 1.092 30.212 29.460 -0.568 0.000 1.420 91 W HN 0.478 nan 8.180 nan 0.000 0.519 92 L N 2.932 124.252 121.223 0.162 0.000 2.371 92 L HA 0.583 4.923 4.340 -0.000 0.000 0.262 92 L C -1.580 175.422 176.870 0.220 0.000 1.006 92 L CA -1.123 53.733 54.840 0.028 0.000 0.818 92 L CB 2.562 44.639 42.059 0.030 0.000 1.354 92 L HN 0.488 nan 8.230 nan 0.000 0.415 93 Y N 1.610 121.866 120.300 -0.073 0.000 2.457 93 Y HA 0.521 5.071 4.550 -0.000 0.000 0.343 93 Y C -0.951 174.910 175.900 -0.064 0.000 0.994 93 Y CA -0.448 57.648 58.100 -0.007 0.000 1.031 93 Y CB 2.079 40.517 38.460 -0.038 0.000 1.246 93 Y HN 0.556 nan 8.280 nan 0.000 0.449 94 Q N 4.484 124.081 119.800 -0.338 0.000 2.327 94 Q HA 0.244 4.584 4.340 -0.000 0.000 0.265 94 Q C -1.060 174.740 176.000 -0.334 0.000 0.993 94 Q CA -0.628 55.029 55.803 -0.244 0.000 0.885 94 Q CB 1.446 30.108 28.738 -0.126 0.000 1.379 94 Q HN 0.835 nan 8.270 nan 0.000 0.408 95 N N 3.276 121.837 118.700 -0.232 0.000 2.725 95 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 95 N C -1.112 174.243 175.510 -0.260 0.000 1.031 95 N CA 1.742 54.682 53.050 -0.183 0.000 0.720 95 N CB -0.888 37.524 38.487 -0.125 0.000 0.930 95 N HN 0.899 nan 8.380 nan 0.000 0.543 96 D N -2.308 117.861 120.400 -0.385 0.000 2.945 96 D HA -0.192 4.448 4.640 -0.000 0.000 0.225 96 D C -0.145 175.891 176.300 -0.440 0.000 1.158 96 D CA 1.694 55.511 54.000 -0.305 0.000 0.805 96 D CB -1.377 39.398 40.800 -0.041 0.000 1.098 96 D HN 0.614 nan 8.370 nan 0.000 0.426 97 T N -1.157 112.898 114.554 -0.832 0.000 2.894 97 T HA 0.425 4.775 4.350 -0.000 0.000 0.309 97 T C -0.561 173.892 174.700 -0.411 0.000 1.208 97 T CA -0.528 61.312 62.100 -0.433 0.000 1.016 97 T CB 2.147 70.904 68.868 -0.185 0.000 1.192 97 T HN -0.142 nan 8.240 nan 0.000 0.491 98 V N 5.605 125.545 119.914 0.043 0.000 2.529 98 V HA 0.204 4.324 4.120 -0.000 0.000 0.292 98 V C 1.511 177.646 176.094 0.069 0.000 1.028 98 V CA 0.493 62.918 62.300 0.208 0.000 1.074 98 V CB 0.482 32.415 31.823 0.184 0.000 0.958 98 V HN 0.765 nan 8.190 nan 0.000 0.481 99 I N 2.038 122.658 120.570 0.083 0.000 4.082 99 I HA 0.481 4.651 4.170 -0.000 0.000 0.337 99 I C 0.740 176.898 176.117 0.069 0.000 1.352 99 I CA 0.159 61.482 61.300 0.039 0.000 1.097 99 I CB 0.197 38.197 38.000 0.001 0.000 1.048 99 I HN 0.531 nan 8.210 nan 0.000 0.393 100 R N 1.961 122.534 120.500 0.122 0.000 2.542 100 R HA 0.336 4.676 4.340 -0.000 0.000 0.284 100 R C -1.429 174.973 176.300 0.170 0.000 1.167 100 R CA -0.497 55.678 56.100 0.125 0.000 1.000 100 R CB 1.203 31.573 30.300 0.116 0.000 1.229 100 R HN 0.091 nan 8.270 nan 0.000 0.416 101 N N 2.644 121.416 118.700 0.119 0.000 2.467 101 N HA 0.161 4.901 4.740 -0.000 0.000 0.262 101 N C -0.193 175.438 175.510 0.201 0.000 1.234 101 N CA 0.091 53.198 53.050 0.094 0.000 0.952 101 N CB 0.311 38.830 38.487 0.052 0.000 1.158 101 N HN 0.264 nan 8.380 nan 0.000 0.463 102 F N 0.590 120.633 119.950 0.155 0.000 2.646 102 F HA -0.098 4.429 4.527 -0.000 0.000 0.363 102 F C 2.072 177.922 175.800 0.085 0.000 1.143 102 F CA 0.179 58.270 58.000 0.151 0.000 1.356 102 F CB -0.100 38.970 39.000 0.116 0.000 1.055 102 F HN 0.394 nan 8.300 nan 0.000 0.606 103 S N -0.194 115.684 115.700 0.297 0.000 2.481 103 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 103 S C 0.241 174.895 174.600 0.090 0.000 0.996 103 S CA 0.801 59.089 58.200 0.147 0.000 0.942 103 S CB -0.270 62.992 63.200 0.102 0.000 0.768 103 S HN 0.552 nan 8.310 nan 0.000 0.520 104 D N 0.734 121.186 120.400 0.086 0.000 2.469 104 D HA 0.257 4.897 4.640 -0.000 0.000 0.251 104 D C 0.424 176.758 176.300 0.057 0.000 1.173 104 D CA -0.497 53.519 54.000 0.027 0.000 0.882 104 D CB 0.731 41.503 40.800 -0.046 0.000 1.129 104 D HN 0.260 nan 8.370 nan 0.000 0.549 105 I N 0.879 121.484 120.570 0.057 0.000 3.956 105 I HA 0.119 4.289 4.170 -0.000 0.000 0.333 105 I C 1.555 177.680 176.117 0.013 0.000 1.302 105 I CA -0.121 61.214 61.300 0.058 0.000 1.122 105 I CB 0.029 38.051 38.000 0.036 0.000 1.013 105 I HN 0.186 nan 8.210 nan 0.000 0.405 106 T N -1.039 113.513 114.554 -0.003 0.000 2.849 106 T HA -0.172 4.177 4.350 -0.000 0.000 0.270 106 T C 1.730 176.419 174.700 -0.019 0.000 1.066 106 T CA 2.069 64.161 62.100 -0.014 0.000 1.130 106 T CB -1.075 67.781 68.868 -0.018 0.000 0.864 106 T HN 0.589 nan 8.240 nan 0.000 0.481 107 T N -1.355 113.184 114.554 -0.024 0.000 3.086 107 T HA 0.217 4.567 4.350 -0.000 0.000 0.250 107 T C 0.531 175.216 174.700 -0.025 0.000 1.074 107 T CA -0.670 61.413 62.100 -0.029 0.000 0.988 107 T CB -0.418 68.422 68.868 -0.046 0.000 0.988 107 T HN 0.167 nan 8.240 nan 0.000 0.530 108 N N 1.342 120.034 118.700 -0.014 0.000 2.483 108 N HA 0.356 5.096 4.740 -0.000 0.000 0.264 108 N C 0.723 176.208 175.510 -0.042 0.000 1.197 108 N CA -0.204 52.833 53.050 -0.022 0.000 0.927 108 N CB 1.006 39.475 38.487 -0.030 0.000 1.065 108 N HN 0.276 nan 8.380 nan 0.000 0.461 109 I N 0.667 121.208 120.570 -0.049 0.000 3.039 109 I HA 0.129 4.299 4.170 -0.000 0.000 0.270 109 I C -0.036 176.038 176.117 -0.073 0.000 1.150 109 I CA 0.385 61.654 61.300 -0.051 0.000 1.448 109 I CB 0.327 38.304 38.000 -0.037 0.000 1.197 109 I HN 0.274 nan 8.210 nan 0.000 0.450 110 L N 0.640 121.812 121.223 -0.086 0.000 2.493 110 L HA 0.413 4.753 4.340 -0.000 0.000 0.265 110 L C -1.097 175.656 176.870 -0.194 0.000 0.954 110 L CA -0.050 54.716 54.840 -0.123 0.000 0.844 110 L CB 1.769 43.776 42.059 -0.087 0.000 1.302 110 L HN 0.031 nan 8.230 nan 0.000 0.405 111 Q N 3.736 123.322 119.800 -0.357 0.000 3.825 111 Q HA 0.371 4.711 4.340 -0.000 0.000 0.218 111 Q C -1.946 173.447 176.000 -1.012 0.000 0.882 111 Q CA -0.116 55.205 55.803 -0.802 0.000 0.766 111 Q CB 0.811 29.027 28.738 -0.870 0.000 1.497 111 Q HN 0.781 nan 8.270 nan 0.000 0.428 112 D N -0.483 119.540 120.400 -0.628 0.000 2.671 112 D HA 0.591 5.231 4.640 -0.000 0.000 0.273 112 D C -0.997 175.278 176.300 -0.042 0.000 1.264 112 D CA -0.056 53.771 54.000 -0.289 0.000 0.788 112 D CB 1.895 42.611 40.800 -0.139 0.000 1.324 112 D HN 0.393 nan 8.370 nan 0.000 0.424 113 G N -0.191 108.492 108.800 -0.194 0.000 2.509 113 G HA2 0.672 4.632 3.960 -0.000 0.000 0.328 113 G HA3 0.672 4.632 3.960 -0.000 0.000 0.328 113 G C -1.463 173.454 174.900 0.029 0.000 1.194 113 G CA -0.333 44.555 45.100 -0.354 0.000 0.967 113 G HN 0.404 nan 8.290 nan 0.000 0.488 114 L N -0.546 120.734 121.223 0.094 0.000 2.472 114 L HA 0.602 4.942 4.340 -0.000 0.000 0.260 114 L C -0.621 176.312 176.870 0.106 0.000 0.963 114 L CA -0.805 54.107 54.840 0.119 0.000 0.829 114 L CB 2.344 44.468 42.059 0.109 0.000 1.348 114 L HN 0.528 nan 8.230 nan 0.000 0.408 115 K N 4.275 124.726 120.400 0.085 0.000 2.185 115 K HA 0.582 4.902 4.320 -0.000 0.000 0.269 115 K C -0.456 176.165 176.600 0.034 0.000 0.987 115 K CA -0.714 55.605 56.287 0.053 0.000 0.865 115 K CB 0.959 33.492 32.500 0.054 0.000 1.090 115 K HN 0.589 nan 8.250 nan 0.000 0.450 116 M N 3.118 122.723 119.600 0.009 0.000 2.226 116 M HA 0.122 4.602 4.480 -0.000 0.000 0.324 116 M C 1.031 177.336 176.300 0.010 0.000 1.112 116 M CA 0.698 56.003 55.300 0.008 0.000 1.176 116 M CB 0.552 33.141 32.600 -0.018 0.000 1.430 116 M HN 0.662 nan 8.290 nan 0.000 0.462 117 R N 0.003 120.512 120.500 0.014 0.000 2.195 117 R HA 0.025 4.364 4.340 -0.000 0.000 0.197 117 R C 1.869 178.177 176.300 0.013 0.000 0.990 117 R CA 1.228 57.336 56.100 0.013 0.000 1.048 117 R CB 0.032 30.340 30.300 0.014 0.000 0.997 117 R HN 0.889 nan 8.270 nan 0.000 0.502 118 T N -1.755 112.809 114.554 0.017 0.000 3.067 118 T HA 0.107 4.457 4.350 -0.000 0.000 0.257 118 T C 0.792 175.505 174.700 0.022 0.000 1.105 118 T CA 0.071 62.183 62.100 0.020 0.000 1.104 118 T CB 0.007 68.890 68.868 0.025 0.000 0.925 118 T HN 0.004 nan 8.240 nan 0.000 0.498 119 V N -2.401 117.523 119.914 0.017 0.000 3.049 119 V HA 0.662 4.782 4.120 -0.000 0.000 0.309 119 V C -3.120 172.971 176.094 -0.005 0.000 1.148 119 V CA -2.849 59.461 62.300 0.016 0.000 0.990 119 V CB 2.086 33.931 31.823 0.036 0.000 1.039 119 V HN -0.158 nan 8.190 nan 0.000 0.430 120 P HA 0.321 nan 4.420 nan 0.000 0.225 120 P C -0.585 176.693 177.300 -0.038 0.000 1.813 120 P CA 0.030 63.126 63.100 -0.008 0.000 1.013 120 P CB 0.430 32.135 31.700 0.009 0.000 1.961 121 V N 1.470 121.330 119.914 -0.089 0.000 2.604 121 V HA 0.407 4.527 4.120 -0.000 0.000 0.305 121 V C 0.295 176.306 176.094 -0.137 0.000 1.043 121 V CA -0.241 61.935 62.300 -0.207 0.000 0.888 121 V CB 2.466 33.995 31.823 -0.490 0.000 0.995 121 V HN 0.138 nan 8.190 nan 0.000 0.429 122 T N 4.729 119.228 114.554 -0.091 0.000 2.779 122 T HA 0.486 4.836 4.350 -0.000 0.000 0.280 122 T C -0.452 174.237 174.700 -0.018 0.000 0.987 122 T CA -0.647 61.439 62.100 -0.023 0.000 0.966 122 T CB 1.041 69.916 68.868 0.012 0.000 0.933 122 T HN 0.526 nan 8.240 nan 0.000 0.442 123 K N 2.695 123.089 120.400 -0.010 0.000 2.221 123 K HA 0.567 4.887 4.320 -0.000 0.000 0.258 123 K C -0.760 175.826 176.600 -0.024 0.000 0.944 123 K CA -0.707 55.564 56.287 -0.026 0.000 0.823 123 K CB 1.671 34.116 32.500 -0.092 0.000 1.113 123 K HN 0.406 nan 8.250 nan 0.000 0.431 124 L N 4.052 125.261 121.223 -0.023 0.000 2.272 124 L HA 0.389 4.729 4.340 -0.000 0.000 0.289 124 L C -0.931 175.986 176.870 0.078 0.000 1.032 124 L CA -0.833 54.041 54.840 0.056 0.000 0.810 124 L CB 0.440 42.485 42.059 -0.024 0.000 1.205 124 L HN 0.527 nan 8.230 nan 0.000 0.422 125 Y N 1.280 121.693 120.300 0.188 0.000 2.331 125 Y HA 0.340 4.889 4.550 -0.000 0.000 0.338 125 Y C 0.295 176.276 175.900 0.136 0.000 0.992 125 Y CA -0.475 57.698 58.100 0.121 0.000 1.121 125 Y CB 2.037 40.510 38.460 0.022 0.000 1.184 125 Y HN 0.397 nan 8.280 nan 0.000 0.469 126 T N 2.295 116.998 114.554 0.248 0.000 2.934 126 T HA 0.267 4.617 4.350 -0.000 0.000 0.328 126 T C -0.658 174.061 174.700 0.031 0.000 1.068 126 T CA -0.738 61.457 62.100 0.159 0.000 1.018 126 T CB 0.797 69.844 68.868 0.297 0.000 1.009 126 T HN 0.475 nan 8.240 nan 0.000 0.471 127 S N 3.771 119.475 115.700 0.007 0.000 2.478 127 S HA 0.721 5.191 4.470 -0.000 0.000 0.312 127 S C -0.556 174.013 174.600 -0.051 0.000 1.094 127 S CA -0.860 57.325 58.200 -0.024 0.000 1.081 127 S CB 0.525 63.732 63.200 0.013 0.000 1.007 127 S HN 0.638 nan 8.310 nan 0.000 0.475 128 R N 3.003 123.454 120.500 -0.081 0.000 2.808 128 R HA 0.452 4.792 4.340 -0.000 0.000 0.272 128 R C -0.699 175.567 176.300 -0.056 0.000 0.995 128 R CA -0.986 55.073 56.100 -0.068 0.000 0.917 128 R CB 1.330 31.575 30.300 -0.091 0.000 1.217 128 R HN 0.539 nan 8.270 nan 0.000 0.471 129 M N 1.414 120.992 119.600 -0.037 0.000 2.248 129 M HA 0.072 4.552 4.480 -0.000 0.000 0.345 129 M C -0.161 176.130 176.300 -0.016 0.000 1.243 129 M CA 0.111 55.398 55.300 -0.021 0.000 1.090 129 M CB 0.584 33.177 32.600 -0.012 0.000 1.683 129 M HN 0.216 nan 8.290 nan 0.000 0.450 130 V N 3.519 123.434 119.914 0.000 0.000 2.408 130 V HA 0.375 4.495 4.120 -0.000 0.000 0.267 130 V C 0.461 176.585 176.094 0.050 0.000 1.047 130 V CA -0.166 62.148 62.300 0.022 0.000 0.937 130 V CB 0.496 32.332 31.823 0.023 0.000 0.999 130 V HN 1.037 nan 8.190 nan 0.000 0.472 131 T N 0.840 115.441 114.554 0.077 0.000 2.812 131 T HA 0.307 4.657 4.350 -0.000 0.000 0.294 131 T C 0.811 175.619 174.700 0.181 0.000 1.159 131 T CA -0.412 61.749 62.100 0.102 0.000 1.008 131 T CB 1.367 70.279 68.868 0.074 0.000 1.289 131 T HN 0.458 nan 8.240 nan 0.000 0.514 132 N N 0.350 119.172 118.700 0.204 0.000 2.513 132 N HA -0.038 4.702 4.740 -0.000 0.000 0.187 132 N C 1.269 177.099 175.510 0.533 0.000 1.056 132 N CA 1.003 54.254 53.050 0.334 0.000 0.907 132 N CB -0.664 37.971 38.487 0.248 0.000 0.954 132 N HN 0.636 nan 8.380 nan 0.000 0.445 133 L N -0.733 120.684 121.223 0.323 0.000 2.616 133 L HA 0.201 4.541 4.340 -0.000 0.000 0.229 133 L C 1.222 178.211 176.870 0.200 0.000 1.110 133 L CA 0.792 55.745 54.840 0.188 0.000 0.884 133 L CB 0.067 42.096 42.059 -0.050 0.000 1.115 133 L HN 0.375 nan 8.230 nan 0.000 0.481 134 T N -3.462 111.231 114.554 0.232 0.000 3.044 134 T HA 0.170 4.520 4.350 -0.000 0.000 0.260 134 T C 0.598 175.486 174.700 0.313 0.000 1.019 134 T CA -0.122 62.035 62.100 0.095 0.000 0.921 134 T CB -0.280 68.553 68.868 -0.057 0.000 1.053 134 T HN -0.015 nan 8.240 nan 0.000 0.533 135 V N -0.083 120.077 119.914 0.411 0.000 2.843 135 V HA 0.784 4.904 4.120 -0.000 0.000 0.305 135 V C 0.880 177.240 176.094 0.443 0.000 1.065 135 V CA 0.284 62.786 62.300 0.337 0.000 1.116 135 V CB 0.308 32.232 31.823 0.169 0.000 0.968 135 V HN 0.814 nan 8.190 nan 0.000 0.487 136 G N 3.258 112.250 108.800 0.321 0.000 2.366 136 G HA2 0.226 4.186 3.960 -0.000 0.000 0.190 136 G HA3 0.226 4.186 3.960 -0.000 0.000 0.190 136 G C -0.862 174.152 174.900 0.192 0.000 1.299 136 G CA -0.322 44.899 45.100 0.201 0.000 1.056 136 G HN 0.964 nan 8.290 nan 0.000 0.468 137 R N -0.270 120.216 120.500 -0.022 0.000 2.513 137 R HA 0.639 4.979 4.340 -0.000 0.000 0.301 137 R C -1.723 174.471 176.300 -0.177 0.000 0.968 137 R CA -0.664 55.325 56.100 -0.184 0.000 0.872 137 R CB 1.227 31.344 30.300 -0.305 0.000 1.177 137 R HN 0.497 nan 8.270 nan 0.000 0.444 138 Y N 2.410 122.694 120.300 -0.026 0.000 2.334 138 Y HA 0.289 4.838 4.550 -0.000 0.000 0.336 138 Y C -0.422 175.467 175.900 -0.018 0.000 0.960 138 Y CA -0.699 57.454 58.100 0.088 0.000 1.164 138 Y CB 1.806 40.329 38.460 0.105 0.000 1.155 138 Y HN 0.405 nan 8.280 nan 0.000 0.478 139 D N 3.029 123.490 120.400 0.102 0.000 2.414 139 D HA 0.253 4.893 4.640 -0.000 0.000 0.232 139 D C -0.840 175.487 176.300 0.045 0.000 1.070 139 D CA -0.277 53.739 54.000 0.028 0.000 0.839 139 D CB 1.275 42.065 40.800 -0.018 0.000 1.079 139 D HN 0.458 nan 8.370 nan 0.000 0.521 140 c N 3.615 122.237 118.600 0.036 0.000 2.566 140 c HA 0.323 4.893 4.570 -0.000 0.000 0.393 140 c C 0.779 174.887 174.090 0.030 0.000 1.309 140 c CA -0.674 55.676 56.329 0.034 0.000 1.801 140 c CB -1.103 41.410 42.510 0.006 0.000 2.493 140 c HN 0.356 nan 8.230 nan 0.000 0.575 141 L N 3.918 125.183 121.223 0.069 0.000 2.334 141 L HA 0.767 5.107 4.340 -0.000 0.000 0.272 141 L C 0.160 177.125 176.870 0.158 0.000 1.020 141 L CA -0.562 54.316 54.840 0.064 0.000 0.812 141 L CB 1.062 43.132 42.059 0.019 0.000 1.264 141 L HN 0.651 nan 8.230 nan 0.000 0.439 142 R N 0.532 121.100 120.500 0.112 0.000 2.604 142 R HA 0.484 4.824 4.340 -0.000 0.000 0.270 142 R C -1.733 174.611 176.300 0.072 0.000 1.052 142 R CA -0.547 55.639 56.100 0.143 0.000 0.902 142 R CB 1.924 32.341 30.300 0.195 0.000 1.233 142 R HN 0.718 nan 8.270 nan 0.000 0.455 143 c N 2.403 121.038 118.600 0.059 0.000 2.435 143 c HA 0.434 5.004 4.570 -0.000 0.000 0.375 143 c C -0.346 173.768 174.090 0.040 0.000 1.281 143 c CA -0.321 56.031 56.329 0.039 0.000 1.963 143 c CB 0.310 42.836 42.510 0.027 0.000 2.490 143 c HN 0.687 nan 8.230 nan 0.000 0.557 144 E N 2.055 122.274 120.200 0.032 0.000 2.263 144 E HA 0.243 4.593 4.350 -0.000 0.000 0.268 144 E C -0.622 175.991 176.600 0.022 0.000 0.884 144 E CA -0.529 55.888 56.400 0.029 0.000 0.766 144 E CB 1.129 30.846 29.700 0.029 0.000 1.196 144 E HN 0.640 nan 8.360 nan 0.000 0.416 145 N N 1.809 120.521 118.700 0.019 0.000 2.721 145 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 145 N C 0.613 176.131 175.510 0.014 0.000 1.072 145 N CA 1.480 54.539 53.050 0.015 0.000 0.710 145 N CB -1.234 37.262 38.487 0.014 0.000 0.993 145 N HN 1.035 nan 8.380 nan 0.000 0.547 146 G N -1.821 106.987 108.800 0.015 0.000 2.168 146 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.257 146 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.257 146 G C 0.186 175.094 174.900 0.014 0.000 0.997 146 G CA 1.290 46.398 45.100 0.013 0.000 0.708 146 G HN 1.245 nan 8.290 nan 0.000 0.520 147 T N -2.568 111.996 114.554 0.016 0.000 2.893 147 T HA 0.658 5.007 4.350 -0.000 0.000 0.291 147 T C -0.119 174.593 174.700 0.020 0.000 1.028 147 T CA 0.065 62.175 62.100 0.017 0.000 0.995 147 T CB 2.174 71.052 68.868 0.016 0.000 1.051 147 T HN 0.315 nan 8.240 nan 0.000 0.470 148 T N 4.318 118.883 114.554 0.019 0.000 2.834 148 T HA 0.342 4.692 4.350 -0.000 0.000 0.298 148 T C 0.045 174.758 174.700 0.022 0.000 0.966 148 T CA -0.510 61.602 62.100 0.020 0.000 1.141 148 T CB 0.178 69.056 68.868 0.016 0.000 0.905 148 T HN 0.443 nan 8.240 nan 0.000 0.535 149 K N 2.887 123.301 120.400 0.024 0.000 2.208 149 K HA 0.554 4.873 4.320 -0.000 0.000 0.247 149 K C -0.448 176.158 176.600 0.010 0.000 0.953 149 K CA -0.772 55.528 56.287 0.020 0.000 0.837 149 K CB 2.350 34.862 32.500 0.019 0.000 1.131 149 K HN 0.494 nan 8.250 nan 0.000 0.431 150 I N 3.456 124.025 120.570 -0.002 0.000 2.390 150 I HA 0.198 4.368 4.170 -0.000 0.000 0.283 150 I C 1.623 177.714 176.117 -0.044 0.000 1.016 150 I CA -0.392 60.896 61.300 -0.021 0.000 1.151 150 I CB 0.935 38.919 38.000 -0.028 0.000 1.293 150 I HN 0.619 nan 8.210 nan 0.000 0.458 151 I N 1.876 122.400 120.570 -0.077 0.000 2.617 151 I HA 0.224 4.393 4.170 -0.000 0.000 0.256 151 I C 0.613 176.676 176.117 -0.090 0.000 1.167 151 I CA 0.886 62.116 61.300 -0.117 0.000 1.469 151 I CB 0.153 38.005 38.000 -0.246 0.000 1.098 151 I HN 0.585 nan 8.210 nan 0.000 0.436 152 E N 1.339 121.505 120.200 -0.056 0.000 2.354 152 E HA 0.425 4.775 4.350 -0.000 0.000 0.283 152 E C -1.160 175.457 176.600 0.029 0.000 0.938 152 E CA -0.824 55.583 56.400 0.012 0.000 0.777 152 E CB 1.960 31.687 29.700 0.046 0.000 1.222 152 E HN 0.258 nan 8.360 nan 0.000 0.423 153 R N 4.322 124.847 120.500 0.043 0.000 2.480 153 R HA 0.519 4.858 4.340 -0.000 0.000 0.306 153 R C -1.832 174.413 176.300 -0.091 0.000 0.958 153 R CA -0.735 55.329 56.100 -0.059 0.000 0.861 153 R CB 1.118 31.332 30.300 -0.143 0.000 1.171 153 R HN 0.436 nan 8.270 nan 0.000 0.445 154 L N 4.636 125.743 121.223 -0.193 0.000 2.356 154 L HA 0.460 4.800 4.340 -0.000 0.000 0.277 154 L C -1.811 174.875 176.870 -0.307 0.000 0.996 154 L CA -0.492 54.110 54.840 -0.397 0.000 0.822 154 L CB 1.268 43.078 42.059 -0.414 0.000 1.256 154 L HN 0.566 nan 8.230 nan 0.000 0.413 155 Y N 3.945 124.115 120.300 -0.215 0.000 2.308 155 Y HA 0.588 5.138 4.550 -0.000 0.000 0.329 155 Y C 0.018 175.813 175.900 -0.175 0.000 1.111 155 Y CA -0.329 57.701 58.100 -0.118 0.000 1.179 155 Y CB 1.736 40.120 38.460 -0.126 0.000 1.201 155 Y HN 0.341 nan 8.280 nan 0.000 0.483 156 V N 5.623 125.605 119.914 0.112 0.000 2.495 156 V HA 0.594 4.714 4.120 -0.000 0.000 0.298 156 V C -0.219 175.871 176.094 -0.006 0.000 1.031 156 V CA -0.960 61.348 62.300 0.014 0.000 0.871 156 V CB 1.464 33.357 31.823 0.117 0.000 0.988 156 V HN 0.668 nan 8.190 nan 0.000 0.432 157 R N 3.194 123.619 120.500 -0.126 0.000 2.888 157 R HA 0.644 4.984 4.340 -0.000 0.000 0.266 157 R C -0.763 175.537 176.300 -0.000 0.000 1.020 157 R CA -0.976 55.064 56.100 -0.100 0.000 0.963 157 R CB 1.982 32.113 30.300 -0.282 0.000 1.197 157 R HN 0.541 nan 8.270 nan 0.000 0.481 158 L N 0.581 121.845 121.223 0.068 0.000 2.473 158 L HA 0.217 4.557 4.340 -0.000 0.000 0.268 158 L C 1.579 178.527 176.870 0.130 0.000 1.215 158 L CA -0.008 54.889 54.840 0.096 0.000 0.823 158 L CB 0.172 42.292 42.059 0.101 0.000 1.099 158 L HN 0.682 nan 8.230 nan 0.000 0.483 159 G N 0.000 108.864 108.800 0.106 0.000 5.446 159 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 159 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 159 G CA 0.000 45.165 45.100 0.108 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925