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 2zzd_1_F DATA FIRST_RESID 23 DATA SEQUENCE EVSDFEILEM AVRELAIEKG LFSAEDHRVW KDYVHTLGPL PAARLVAKAW DATA SEQUENCE LDPEYKKLCI EDGVEASKAV GVNWVTSPPT QFGTPSDYCN LRVLADSPTL DATA SEQUENCE KHVVVCTLXS XYPRPILGQS PEWYRSPNYR RRLVRWPRQV LAEFGLQLPS DATA SEQUENCE EVQIRVADSN QKTRYIVMPV RPEGTDGWTE DQLAEIVTRD CLIGVAVPKP DATA SEQUENCE GITVNAKRPV LKANRPVH 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.607 176.600 0.012 0.000 1.382 23 E CA 0.000 56.404 56.400 0.007 0.000 0.976 23 E CB 0.000 29.701 29.700 0.002 0.000 0.812 24 V N 0.553 120.475 119.914 0.014 0.000 2.789 24 V HA 0.887 4.942 4.120 -0.110 0.000 0.311 24 V C 0.239 176.349 176.094 0.026 0.000 1.073 24 V CA -0.149 62.165 62.300 0.023 0.000 0.921 24 V CB 1.527 33.361 31.823 0.018 0.000 1.009 24 V HN 0.335 nan 8.190 nan 0.000 0.426 25 S N 1.631 117.362 115.700 0.051 0.000 2.669 25 S HA 0.329 4.733 4.470 -0.110 0.000 0.270 25 S C 0.575 175.173 174.600 -0.002 0.000 1.225 25 S CA -0.095 58.135 58.200 0.051 0.000 0.991 25 S CB 1.207 64.501 63.200 0.156 0.000 0.987 25 S HN 0.799 nan 8.310 nan 0.000 0.552 26 D N 0.253 120.581 120.400 -0.119 0.000 2.182 26 D HA -0.069 4.506 4.640 -0.110 0.000 0.201 26 D C 1.395 177.569 176.300 -0.210 0.000 0.986 26 D CA 1.270 55.139 54.000 -0.219 0.000 0.847 26 D CB -0.258 40.319 40.800 -0.372 0.000 0.942 26 D HN 0.589 nan 8.370 nan 0.000 0.467 27 F N 1.543 121.499 119.950 0.011 0.000 2.146 27 F HA -0.042 4.420 4.527 -0.109 0.000 0.298 27 F C 2.473 178.283 175.800 0.015 0.000 1.096 27 F CA 0.742 58.751 58.000 0.014 0.000 1.275 27 F CB -0.449 38.561 39.000 0.016 0.000 1.008 27 F HN -0.083 nan 8.300 nan 0.000 0.480 28 E N 0.025 120.338 120.200 0.189 0.000 2.106 28 E HA -0.158 4.126 4.350 -0.110 0.000 0.192 28 E C 2.325 178.964 176.600 0.066 0.000 0.984 28 E CA 0.831 57.298 56.400 0.112 0.000 0.806 28 E CB -0.100 29.652 29.700 0.087 0.000 0.750 28 E HN 0.240 nan 8.360 nan 0.000 0.458 29 I N 0.867 121.460 120.570 0.038 0.000 2.179 29 I HA -0.217 3.887 4.170 -0.110 0.000 0.242 29 I C 2.420 178.546 176.117 0.015 0.000 1.088 29 I CA 0.964 62.271 61.300 0.012 0.000 1.357 29 I CB -0.669 37.323 38.000 -0.014 0.000 1.051 29 I HN 0.207 nan 8.210 nan 0.000 0.409 30 L N 0.938 122.174 121.223 0.022 0.000 2.093 30 L HA -0.142 4.132 4.340 -0.110 0.000 0.208 30 L C 2.486 179.388 176.870 0.053 0.000 1.085 30 L CA 1.762 56.620 54.840 0.030 0.000 0.755 30 L CB -0.809 41.269 42.059 0.032 0.000 0.904 30 L HN 0.179 nan 8.230 nan 0.000 0.435 31 E N -0.444 119.803 120.200 0.079 0.000 2.077 31 E HA -0.230 4.054 4.350 -0.110 0.000 0.193 31 E C 2.039 178.667 176.600 0.047 0.000 0.989 31 E CA 1.472 57.920 56.400 0.079 0.000 0.800 31 E CB -0.108 29.649 29.700 0.095 0.000 0.746 31 E HN 0.420 nan 8.360 nan 0.000 0.452 32 M N 0.155 119.775 119.600 0.032 0.000 2.117 32 M HA -0.109 4.305 4.480 -0.110 0.000 0.262 32 M C 2.381 178.679 176.300 -0.004 0.000 1.065 32 M CA 1.345 56.650 55.300 0.008 0.000 1.114 32 M CB -1.090 31.514 32.600 0.007 0.000 1.361 32 M HN 0.131 nan 8.290 nan 0.000 0.408 33 A N -0.203 122.618 122.820 0.002 0.000 1.877 33 A HA -0.095 4.159 4.320 -0.110 0.000 0.216 33 A C 2.374 179.951 177.584 -0.011 0.000 1.186 33 A CA 1.773 53.806 52.037 -0.008 0.000 0.620 33 A CB -0.975 18.023 19.000 -0.004 0.000 0.822 33 A HN 0.295 nan 8.150 nan 0.000 0.443 34 V N -0.067 119.852 119.914 0.008 0.000 2.295 34 V HA -0.249 3.805 4.120 -0.110 0.000 0.246 34 V C 2.668 178.761 176.094 -0.001 0.000 1.049 34 V CA 2.363 64.673 62.300 0.016 0.000 1.024 34 V CB -0.802 31.053 31.823 0.054 0.000 0.648 34 V HN 0.684 nan 8.190 nan 0.000 0.447 35 R N 0.036 120.542 120.500 0.011 0.000 2.073 35 R HA -0.168 4.107 4.340 -0.110 0.000 0.234 35 R C 2.302 178.527 176.300 -0.124 0.000 1.134 35 R CA 1.842 57.934 56.100 -0.014 0.000 0.952 35 R CB -0.229 30.047 30.300 -0.041 0.000 0.850 35 R HN 0.598 nan 8.270 nan 0.000 0.433 36 E N 0.102 120.249 120.200 -0.089 0.000 2.077 36 E HA -0.200 4.084 4.350 -0.110 0.000 0.193 36 E C 1.922 178.447 176.600 -0.124 0.000 0.989 36 E CA 0.966 57.307 56.400 -0.098 0.000 0.800 36 E CB -0.040 29.624 29.700 -0.060 0.000 0.746 36 E HN 0.193 nan 8.360 nan 0.000 0.452 37 L N 0.865 122.025 121.223 -0.105 0.000 2.017 37 L HA -0.157 4.117 4.340 -0.110 0.000 0.208 37 L C 2.373 179.143 176.870 -0.166 0.000 1.073 37 L CA 1.865 56.642 54.840 -0.104 0.000 0.745 37 L CB -1.285 40.734 42.059 -0.067 0.000 0.894 37 L HN 0.045 nan 8.230 nan 0.000 0.432 38 A N -0.648 122.026 122.820 -0.243 0.000 1.908 38 A HA -0.201 4.053 4.320 -0.110 0.000 0.218 38 A C 2.326 179.584 177.584 -0.542 0.000 1.181 38 A CA 1.924 53.710 52.037 -0.418 0.000 0.627 38 A CB -0.652 17.960 19.000 -0.646 0.000 0.818 38 A HN 0.419 nan 8.150 nan 0.000 0.445 39 I N -0.847 119.408 120.570 -0.525 0.000 2.286 39 I HA -0.208 3.896 4.170 -0.110 0.000 0.245 39 I C 2.450 178.447 176.117 -0.200 0.000 1.104 39 I CA 1.345 62.420 61.300 -0.374 0.000 1.397 39 I CB -0.409 37.438 38.000 -0.255 0.000 1.072 39 I HN 0.399 nan 8.210 nan 0.000 0.417 40 E N 0.807 120.912 120.200 -0.159 0.000 2.118 40 E HA -0.200 4.085 4.350 -0.110 0.000 0.195 40 E C 1.603 178.149 176.600 -0.090 0.000 0.992 40 E CA 0.916 57.256 56.400 -0.100 0.000 0.804 40 E CB 0.114 29.766 29.700 -0.081 0.000 0.741 40 E HN 0.233 nan 8.360 nan 0.000 0.458 41 K N -0.530 119.805 120.400 -0.110 0.000 2.487 41 K HA 0.062 4.317 4.320 -0.110 0.000 0.192 41 K C 0.929 177.483 176.600 -0.077 0.000 1.027 41 K CA 0.694 56.931 56.287 -0.082 0.000 1.054 41 K CB 0.614 33.067 32.500 -0.078 0.000 0.824 41 K HN 0.273 nan 8.250 nan 0.000 0.510 42 G N 1.779 110.520 108.800 -0.097 0.000 2.160 42 G HA2 -0.276 3.618 3.960 -0.110 0.000 0.251 42 G HA3 -0.276 3.618 3.960 -0.110 0.000 0.251 42 G C 0.798 175.668 174.900 -0.050 0.000 1.008 42 G CA 0.469 45.530 45.100 -0.065 0.000 0.724 42 G HN 0.320 nan 8.290 nan 0.000 0.514 43 L N -1.694 119.466 121.223 -0.105 0.000 2.072 43 L HA 0.313 4.588 4.340 -0.110 0.000 0.205 43 L C 1.436 178.365 176.870 0.098 0.000 1.079 43 L CA 1.582 56.405 54.840 -0.029 0.000 0.752 43 L CB -0.338 41.682 42.059 -0.065 0.000 0.906 43 L HN 0.588 nan 8.230 nan 0.000 0.436 44 F N -2.439 117.522 119.950 0.019 0.000 2.686 44 F HA 0.607 5.069 4.527 -0.109 0.000 0.311 44 F C -0.302 175.519 175.800 0.036 0.000 1.128 44 F CA -1.571 56.447 58.000 0.032 0.000 0.946 44 F CB 0.765 39.787 39.000 0.037 0.000 1.336 44 F HN -0.176 nan 8.300 nan 0.000 0.457 45 S N 0.711 116.633 115.700 0.370 0.000 2.722 45 S HA 0.744 5.148 4.470 -0.110 0.000 0.292 45 S C 0.817 175.614 174.600 0.329 0.000 1.135 45 S CA -0.290 58.045 58.200 0.225 0.000 1.003 45 S CB 1.348 64.635 63.200 0.145 0.000 1.067 45 S HN 1.384 nan 8.310 nan 0.000 0.546 46 A N 0.343 123.278 122.820 0.191 0.000 1.972 46 A HA -0.055 4.199 4.320 -0.110 0.000 0.219 46 A C 2.033 179.739 177.584 0.203 0.000 1.169 46 A CA 1.908 54.061 52.037 0.193 0.000 0.635 46 A CB -1.185 17.874 19.000 0.099 0.000 0.810 46 A HN 0.958 nan 8.150 nan 0.000 0.446 47 E N 0.688 120.980 120.200 0.153 0.000 2.072 47 E HA -0.173 4.111 4.350 -0.110 0.000 0.191 47 E C 1.338 178.022 176.600 0.140 0.000 0.985 47 E CA 1.587 58.060 56.400 0.121 0.000 0.801 47 E CB -0.264 29.486 29.700 0.084 0.000 0.750 47 E HN 0.526 nan 8.360 nan 0.000 0.452 48 D N -0.698 119.807 120.400 0.175 0.000 2.104 48 D HA -0.198 4.377 4.640 -0.110 0.000 0.194 48 D C 1.823 178.204 176.300 0.135 0.000 0.994 48 D CA 1.596 55.687 54.000 0.151 0.000 0.830 48 D CB -0.572 40.330 40.800 0.170 0.000 0.959 48 D HN 0.392 nan 8.370 nan 0.000 0.452 49 H N 0.740 119.850 119.070 0.066 0.000 2.353 49 H HA 0.031 4.521 4.556 -0.109 0.000 0.300 49 H C 2.111 177.491 175.328 0.086 0.000 1.090 49 H CA 1.573 57.632 56.048 0.018 0.000 1.327 49 H CB 0.245 30.066 29.762 0.099 0.000 1.383 49 H HN -0.027 nan 8.280 nan 0.000 0.508 50 R N -0.586 120.030 120.500 0.193 0.000 2.075 50 R HA -0.083 4.191 4.340 -0.110 0.000 0.232 50 R C 2.399 178.727 176.300 0.047 0.000 1.126 50 R CA 1.289 57.456 56.100 0.111 0.000 0.963 50 R CB -0.313 30.047 30.300 0.100 0.000 0.858 50 R HN 0.206 nan 8.270 nan 0.000 0.435 51 V N 0.299 120.245 119.914 0.053 0.000 2.343 51 V HA -0.261 3.793 4.120 -0.110 0.000 0.247 51 V C 1.989 178.066 176.094 -0.028 0.000 1.051 51 V CA 1.450 63.754 62.300 0.007 0.000 1.036 51 V CB -0.512 31.316 31.823 0.009 0.000 0.654 51 V HN 0.529 nan 8.190 nan 0.000 0.451 52 W N 0.976 122.209 121.300 -0.111 0.000 2.381 52 W HA -0.117 4.478 4.660 -0.109 0.000 0.301 52 W C 2.426 178.898 176.519 -0.078 0.000 1.205 52 W CA 1.687 58.965 57.345 -0.111 0.000 1.285 52 W CB -0.168 29.152 29.460 -0.234 0.000 1.133 52 W HN 0.249 nan 8.180 nan 0.000 0.521 53 K N -0.074 120.338 120.400 0.021 0.000 2.063 53 K HA -0.201 4.053 4.320 -0.110 0.000 0.208 53 K C 1.430 178.013 176.600 -0.028 0.000 1.048 53 K CA 1.910 58.191 56.287 -0.011 0.000 0.928 53 K CB -0.381 32.102 32.500 -0.028 0.000 0.713 53 K HN -0.054 nan 8.250 nan 0.000 0.442 54 D N 0.008 120.385 120.400 -0.038 0.000 2.117 54 D HA -0.184 4.391 4.640 -0.110 0.000 0.197 54 D C 1.727 177.996 176.300 -0.051 0.000 0.987 54 D CA 1.009 54.990 54.000 -0.032 0.000 0.829 54 D CB -0.375 40.404 40.800 -0.035 0.000 0.961 54 D HN 0.191 nan 8.370 nan 0.000 0.460 55 Y N 1.753 121.891 120.300 -0.269 0.000 2.097 55 Y HA -0.241 4.244 4.550 -0.109 0.000 0.282 55 Y C 2.168 177.874 175.900 -0.323 0.000 1.152 55 Y CA 1.194 59.066 58.100 -0.379 0.000 1.136 55 Y CB -0.555 37.489 38.460 -0.693 0.000 0.975 55 Y HN -0.184 nan 8.280 nan 0.000 0.498 56 V N 0.218 119.844 119.914 -0.481 0.000 2.407 56 V HA -0.329 3.725 4.120 -0.110 0.000 0.248 56 V C 2.258 178.177 176.094 -0.293 0.000 1.055 56 V CA 2.390 64.431 62.300 -0.432 0.000 1.049 56 V CB -1.066 30.674 31.823 -0.139 0.000 0.662 56 V HN 0.572 nan 8.190 nan 0.000 0.455 57 H N 1.025 119.949 119.070 -0.242 0.000 2.456 57 H HA -0.145 4.346 4.556 -0.109 0.000 0.296 57 H C 2.320 177.530 175.328 -0.196 0.000 1.079 57 H CA 1.942 57.885 56.048 -0.174 0.000 1.322 57 H CB -0.043 29.648 29.762 -0.117 0.000 1.388 57 H HN 0.603 nan 8.280 nan 0.000 0.538 58 T N -1.799 112.605 114.554 -0.250 0.000 3.067 58 T HA 0.072 4.357 4.350 -0.110 0.000 0.261 58 T C 0.898 175.403 174.700 -0.325 0.000 1.110 58 T CA -0.069 61.872 62.100 -0.265 0.000 1.113 58 T CB -0.286 68.460 68.868 -0.204 0.000 0.917 58 T HN 0.127 nan 8.240 nan 0.000 0.499 59 L N 1.569 122.545 121.223 -0.411 0.000 2.461 59 L HA 0.592 4.867 4.340 -0.110 0.000 0.272 59 L C 0.988 177.705 176.870 -0.254 0.000 1.197 59 L CA 0.047 54.668 54.840 -0.366 0.000 0.836 59 L CB 0.327 42.128 42.059 -0.431 0.000 1.105 59 L HN 0.487 nan 8.230 nan 0.000 0.477 60 G N 1.412 110.096 108.800 -0.194 0.000 2.506 60 G HA2 0.345 4.240 3.960 -0.110 0.000 0.292 60 G HA3 0.345 4.240 3.960 -0.110 0.000 0.292 60 G C -2.699 172.142 174.900 -0.098 0.000 1.425 60 G CA -0.400 44.619 45.100 -0.135 0.000 0.788 60 G HN 0.349 nan 8.290 nan 0.000 0.490 61 P HA 0.049 nan 4.420 nan 0.000 0.241 61 P C 1.898 179.170 177.300 -0.047 0.000 1.191 61 P CA 0.039 63.110 63.100 -0.049 0.000 0.771 61 P CB 0.459 32.145 31.700 -0.023 0.000 0.929 62 L N 2.402 123.593 121.223 -0.052 0.000 2.013 62 L HA -0.094 4.180 4.340 -0.110 0.000 0.212 62 L C -0.669 176.176 176.870 -0.042 0.000 1.073 62 L CA 2.855 57.668 54.840 -0.045 0.000 0.753 62 L CB -2.366 39.662 42.059 -0.051 0.000 0.890 62 L HN 0.028 nan 8.230 nan 0.000 0.432 63 P HA -0.138 nan 4.420 nan 0.000 0.217 63 P C 1.435 178.728 177.300 -0.012 0.000 1.150 63 P CA 2.018 65.102 63.100 -0.028 0.000 0.832 63 P CB -0.187 31.494 31.700 -0.031 0.000 0.787 64 A N 0.634 123.443 122.820 -0.019 0.000 1.898 64 A HA -0.019 4.236 4.320 -0.110 0.000 0.216 64 A C 2.497 180.047 177.584 -0.056 0.000 1.181 64 A CA 2.047 54.072 52.037 -0.021 0.000 0.620 64 A CB -1.515 17.465 19.000 -0.032 0.000 0.819 64 A HN 0.216 nan 8.150 nan 0.000 0.442 65 A N -0.114 122.671 122.820 -0.059 0.000 1.933 65 A HA -0.158 4.096 4.320 -0.110 0.000 0.218 65 A C 2.236 179.759 177.584 -0.102 0.000 1.175 65 A CA 1.492 53.479 52.037 -0.083 0.000 0.628 65 A CB -0.438 18.537 19.000 -0.042 0.000 0.814 65 A HN 0.554 nan 8.150 nan 0.000 0.444 66 R N -0.867 119.597 120.500 -0.060 0.000 2.115 66 R HA 0.002 4.277 4.340 -0.110 0.000 0.230 66 R C 2.204 178.476 176.300 -0.046 0.000 1.111 66 R CA 1.215 57.285 56.100 -0.051 0.000 0.976 66 R CB -0.516 29.763 30.300 -0.035 0.000 0.870 66 R HN 0.620 nan 8.270 nan 0.000 0.445 67 L N 0.763 121.979 121.223 -0.011 0.000 2.046 67 L HA -0.160 4.114 4.340 -0.110 0.000 0.208 67 L C 2.047 178.921 176.870 0.007 0.000 1.077 67 L CA 1.269 56.165 54.840 0.094 0.000 0.747 67 L CB -0.125 41.987 42.059 0.090 0.000 0.896 67 L HN -0.053 nan 8.230 nan 0.000 0.432 68 V N 0.418 120.212 119.914 -0.199 0.000 2.295 68 V HA -0.274 3.780 4.120 -0.110 0.000 0.246 68 V C 2.883 178.540 176.094 -0.727 0.000 1.049 68 V CA 1.705 63.705 62.300 -0.500 0.000 1.024 68 V CB -1.059 30.384 31.823 -0.633 0.000 0.648 68 V HN 0.619 nan 8.190 nan 0.000 0.447 69 A N -0.394 122.131 122.820 -0.493 0.000 1.908 69 A HA -0.252 4.002 4.320 -0.110 0.000 0.218 69 A C 2.291 179.870 177.584 -0.009 0.000 1.181 69 A CA 2.015 53.918 52.037 -0.224 0.000 0.627 69 A CB -0.444 18.537 19.000 -0.031 0.000 0.818 69 A HN 0.545 nan 8.150 nan 0.000 0.445 70 K N -0.445 119.948 120.400 -0.013 0.000 2.097 70 K HA -0.051 4.203 4.320 -0.110 0.000 0.206 70 K C 2.299 179.015 176.600 0.194 0.000 1.049 70 K CA 1.058 57.361 56.287 0.027 0.000 0.933 70 K CB -0.307 32.087 32.500 -0.178 0.000 0.717 70 K HN 0.450 nan 8.250 nan 0.000 0.442 71 A N 0.833 123.801 122.820 0.245 0.000 1.933 71 A HA -0.160 4.094 4.320 -0.110 0.000 0.218 71 A C 1.631 179.368 177.584 0.256 0.000 1.175 71 A CA 1.032 53.211 52.037 0.236 0.000 0.628 71 A CB -0.677 18.341 19.000 0.029 0.000 0.814 71 A HN 0.375 nan 8.150 nan 0.000 0.444 72 W N -0.149 121.211 121.300 0.100 0.000 2.374 72 W HA 0.019 4.632 4.660 -0.078 0.000 0.288 72 W C 1.711 178.265 176.519 0.059 0.000 1.218 72 W CA 0.646 58.028 57.345 0.062 0.000 1.245 72 W CB -0.845 28.645 29.460 0.050 0.000 1.126 72 W HN 0.267 nan 8.180 nan 0.000 0.545 73 L N -0.768 120.634 121.223 0.298 0.000 2.529 73 L HA 0.101 4.376 4.340 -0.110 0.000 0.223 73 L C 0.022 176.975 176.870 0.138 0.000 1.113 73 L CA 0.545 55.497 54.840 0.186 0.000 0.861 73 L CB -0.134 42.017 42.059 0.153 0.000 1.012 73 L HN -0.304 nan 8.230 nan 0.000 0.461 74 D N -0.605 119.891 120.400 0.161 0.000 2.402 74 D HA 0.213 4.788 4.640 -0.110 0.000 0.252 74 D C -2.055 174.340 176.300 0.157 0.000 1.294 74 D CA -1.867 52.218 54.000 0.140 0.000 0.948 74 D CB 1.985 42.862 40.800 0.128 0.000 1.202 74 D HN -0.261 nan 8.370 nan 0.000 0.561 75 P HA -0.161 nan 4.420 nan 0.000 0.216 75 P C 1.042 178.392 177.300 0.082 0.000 1.153 75 P CA 1.019 64.174 63.100 0.091 0.000 0.858 75 P CB 0.543 32.283 31.700 0.066 0.000 0.789 76 E N -1.681 118.573 120.200 0.091 0.000 2.072 76 E HA -0.200 4.084 4.350 -0.110 0.000 0.191 76 E C 1.924 178.590 176.600 0.109 0.000 0.985 76 E CA 1.056 57.505 56.400 0.082 0.000 0.801 76 E CB -1.085 28.662 29.700 0.078 0.000 0.750 76 E HN 0.216 nan 8.360 nan 0.000 0.452 77 Y N 1.154 121.464 120.300 0.016 0.000 2.242 77 Y HA -0.100 4.383 4.550 -0.112 0.000 0.291 77 Y C 2.103 178.006 175.900 0.005 0.000 1.137 77 Y CA 2.027 60.132 58.100 0.008 0.000 1.181 77 Y CB -0.186 38.278 38.460 0.007 0.000 0.989 77 Y HN -0.023 nan 8.280 nan 0.000 0.527 78 K N 0.499 120.903 120.400 0.006 0.000 2.063 78 K HA -0.218 4.036 4.320 -0.110 0.000 0.208 78 K C 2.063 178.596 176.600 -0.111 0.000 1.048 78 K CA 1.867 58.109 56.287 -0.076 0.000 0.928 78 K CB -0.128 32.399 32.500 0.045 0.000 0.713 78 K HN 0.267 nan 8.250 nan 0.000 0.442 79 K N 0.367 120.734 120.400 -0.054 0.000 2.097 79 K HA -0.165 4.089 4.320 -0.110 0.000 0.206 79 K C 2.110 178.654 176.600 -0.094 0.000 1.049 79 K CA 1.255 57.511 56.287 -0.051 0.000 0.933 79 K CB -0.183 32.308 32.500 -0.016 0.000 0.717 79 K HN 0.123 nan 8.250 nan 0.000 0.442 80 L N 1.036 122.180 121.223 -0.131 0.000 2.056 80 L HA -0.177 4.097 4.340 -0.110 0.000 0.207 80 L C 2.088 178.817 176.870 -0.234 0.000 1.078 80 L CA 1.639 56.386 54.840 -0.155 0.000 0.749 80 L CB -0.480 41.498 42.059 -0.134 0.000 0.901 80 L HN 0.185 nan 8.230 nan 0.000 0.433 81 C N -0.319 118.758 119.300 -0.372 0.000 2.413 81 C HA -0.168 4.226 4.460 -0.110 0.000 0.276 81 C C 2.712 177.580 174.990 -0.204 0.000 1.236 81 C CA 1.112 59.921 59.018 -0.350 0.000 1.735 81 C CB -0.941 26.554 27.740 -0.408 0.000 2.031 81 C HN 0.582 nan 8.230 nan 0.000 0.474 82 I N 0.536 121.013 120.570 -0.155 0.000 2.315 82 I HA -0.153 3.951 4.170 -0.110 0.000 0.248 82 I C 2.583 178.648 176.117 -0.086 0.000 1.117 82 I CA 1.570 62.810 61.300 -0.100 0.000 1.404 82 I CB -0.369 37.593 38.000 -0.063 0.000 1.071 82 I HN 0.320 nan 8.210 nan 0.000 0.419 83 E N 0.397 120.544 120.200 -0.089 0.000 2.190 83 E HA -0.102 4.182 4.350 -0.110 0.000 0.191 83 E C 0.241 176.791 176.600 -0.083 0.000 0.978 83 E CA 0.765 57.122 56.400 -0.071 0.000 0.839 83 E CB 0.378 30.045 29.700 -0.055 0.000 0.787 83 E HN 0.164 nan 8.360 nan 0.000 0.473 84 D N -0.976 119.360 120.400 -0.107 0.000 2.472 84 D HA 0.211 4.786 4.640 -0.110 0.000 0.248 84 D C 0.766 176.976 176.300 -0.149 0.000 1.271 84 D CA 0.234 54.166 54.000 -0.113 0.000 0.888 84 D CB 0.413 41.165 40.800 -0.080 0.000 1.337 84 D HN 0.145 nan 8.370 nan 0.000 0.526 85 G N 0.628 109.315 108.800 -0.189 0.000 2.450 85 G HA2 -0.206 3.688 3.960 -0.110 0.000 0.220 85 G HA3 -0.206 3.688 3.960 -0.110 0.000 0.220 85 G C 1.562 176.311 174.900 -0.252 0.000 1.130 85 G CA 1.024 45.986 45.100 -0.231 0.000 0.760 85 G HN 0.412 nan 8.290 nan 0.000 0.557 86 V N 0.681 120.426 119.914 -0.281 0.000 2.343 86 V HA -0.161 3.893 4.120 -0.110 0.000 0.247 86 V C 2.662 178.719 176.094 -0.062 0.000 1.051 86 V CA 2.324 64.475 62.300 -0.249 0.000 1.036 86 V CB -0.285 31.422 31.823 -0.193 0.000 0.654 86 V HN 0.470 nan 8.190 nan 0.000 0.451 87 E N 0.657 120.827 120.200 -0.050 0.000 2.072 87 E HA -0.121 4.163 4.350 -0.110 0.000 0.191 87 E C 2.115 178.742 176.600 0.044 0.000 0.985 87 E CA 1.491 57.895 56.400 0.007 0.000 0.801 87 E CB -0.465 29.232 29.700 -0.005 0.000 0.750 87 E HN 0.498 nan 8.360 nan 0.000 0.452 88 A N -0.061 122.755 122.820 -0.007 0.000 1.933 88 A HA -0.162 4.092 4.320 -0.110 0.000 0.218 88 A C 2.417 180.104 177.584 0.171 0.000 1.175 88 A CA 1.812 53.870 52.037 0.034 0.000 0.628 88 A CB -1.011 17.839 19.000 -0.251 0.000 0.814 88 A HN 0.317 nan 8.150 nan 0.000 0.444 89 S N -0.405 115.366 115.700 0.118 0.000 2.400 89 S HA -0.197 4.207 4.470 -0.110 0.000 0.232 89 S C 1.930 176.647 174.600 0.195 0.000 1.025 89 S CA 1.822 60.147 58.200 0.208 0.000 0.993 89 S CB -0.351 63.067 63.200 0.363 0.000 0.808 89 S HN 0.631 nan 8.310 nan 0.000 0.478 90 K N 0.818 121.317 120.400 0.165 0.000 2.152 90 K HA -0.015 4.239 4.320 -0.110 0.000 0.206 90 K C 2.231 178.884 176.600 0.090 0.000 1.048 90 K CA 1.187 57.546 56.287 0.120 0.000 0.933 90 K CB -0.336 32.223 32.500 0.098 0.000 0.721 90 K HN 0.427 nan 8.250 nan 0.000 0.447 91 A N 1.098 123.987 122.820 0.115 0.000 2.121 91 A HA -0.074 4.180 4.320 -0.110 0.000 0.218 91 A C 1.868 179.449 177.584 -0.005 0.000 1.154 91 A CA 1.334 53.392 52.037 0.035 0.000 0.679 91 A CB -0.321 18.672 19.000 -0.013 0.000 0.795 91 A HN 0.202 nan 8.150 nan 0.000 0.458 92 V N -4.803 115.138 119.914 0.046 0.000 3.214 92 V HA 0.599 4.654 4.120 -0.110 0.000 0.330 92 V C 1.107 177.208 176.094 0.012 0.000 1.403 92 V CA 0.347 62.657 62.300 0.017 0.000 1.143 92 V CB -0.783 31.062 31.823 0.037 0.000 1.098 92 V HN 1.266 nan 8.190 nan 0.000 0.463 93 G N 0.271 109.082 108.800 0.019 0.000 2.159 93 G HA2 -0.211 3.683 3.960 -0.110 0.000 0.256 93 G HA3 -0.211 3.683 3.960 -0.110 0.000 0.256 93 G C 0.061 174.962 174.900 0.001 0.000 0.977 93 G CA 0.130 45.232 45.100 0.004 0.000 0.652 93 G HN 0.932 nan 8.290 nan 0.000 0.531 94 V N 1.813 121.744 119.914 0.028 0.000 2.313 94 V HA 0.438 4.492 4.120 -0.110 0.000 0.278 94 V C 0.077 176.214 176.094 0.072 0.000 1.017 94 V CA -1.122 61.172 62.300 -0.009 0.000 0.823 94 V CB 1.506 33.300 31.823 -0.048 0.000 1.010 94 V HN 0.382 nan 8.190 nan 0.000 0.443 95 N N 3.791 122.510 118.700 0.032 0.000 2.439 95 N HA 0.130 4.804 4.740 -0.110 0.000 0.249 95 N C 0.463 176.026 175.510 0.088 0.000 1.003 95 N CA -0.370 52.748 53.050 0.114 0.000 0.942 95 N CB 1.125 39.648 38.487 0.061 0.000 1.115 95 N HN 0.621 nan 8.380 nan 0.000 0.505 96 W N 2.913 124.218 121.300 0.008 0.000 2.387 96 W HA -0.082 4.511 4.660 -0.111 0.000 0.272 96 W C 1.866 178.394 176.519 0.016 0.000 1.224 96 W CA 0.311 57.666 57.345 0.016 0.000 1.210 96 W CB -0.136 29.337 29.460 0.023 0.000 1.125 96 W HN 0.408 nan 8.180 nan 0.000 0.572 97 V N -0.764 119.264 119.914 0.191 0.000 2.492 97 V HA -0.140 3.914 4.120 -0.110 0.000 0.241 97 V C 2.298 178.410 176.094 0.029 0.000 1.041 97 V CA 2.235 64.610 62.300 0.125 0.000 1.057 97 V CB -1.000 30.899 31.823 0.128 0.000 0.711 97 V HN 0.234 nan 8.190 nan 0.000 0.468 98 T N -3.624 110.935 114.554 0.008 0.000 3.057 98 T HA 0.016 4.301 4.350 -0.110 0.000 0.254 98 T C 1.835 176.469 174.700 -0.110 0.000 1.094 98 T CA 1.030 63.104 62.100 -0.044 0.000 1.088 98 T CB 0.190 69.049 68.868 -0.014 0.000 0.934 98 T HN 0.264 nan 8.240 nan 0.000 0.497 99 S N 2.522 118.148 115.700 -0.124 0.000 2.387 99 S HA 0.128 4.533 4.470 -0.110 0.000 0.226 99 S C -1.662 172.725 174.600 -0.356 0.000 1.026 99 S CA 0.143 58.246 58.200 -0.162 0.000 0.972 99 S CB -0.817 62.318 63.200 -0.108 0.000 0.814 99 S HN 0.489 nan 8.310 nan 0.000 0.477 100 P HA 0.199 nan 4.420 nan 0.000 0.274 100 P C -2.097 174.740 177.300 -0.772 0.000 1.231 100 P CA -1.336 61.171 63.100 -0.989 0.000 0.790 100 P CB 0.264 31.581 31.700 -0.638 0.000 0.951 101 P HA -0.218 nan 4.420 nan 0.000 0.218 101 P C 1.352 178.468 177.300 -0.306 0.000 1.146 101 P CA 1.777 64.568 63.100 -0.515 0.000 0.813 101 P CB -0.432 30.967 31.700 -0.501 0.000 0.778 102 T N -4.404 109.927 114.554 -0.373 0.000 2.904 102 T HA -0.162 4.122 4.350 -0.110 0.000 0.267 102 T C 1.386 175.838 174.700 -0.413 0.000 1.059 102 T CA 0.877 62.635 62.100 -0.569 0.000 1.137 102 T CB -0.875 67.128 68.868 -1.441 0.000 0.879 102 T HN 0.168 nan 8.240 nan 0.000 0.467 103 Q N -0.140 119.478 119.800 -0.304 0.000 2.489 103 Q HA -0.191 4.084 4.340 -0.110 0.000 0.259 103 Q C -0.352 175.684 176.000 0.059 0.000 0.934 103 Q CA 1.010 56.752 55.803 -0.101 0.000 1.131 103 Q CB -1.697 27.026 28.738 -0.025 0.000 1.472 103 Q HN 0.932 nan 8.270 nan 0.000 0.560 104 F N -2.715 117.244 119.950 0.016 0.000 2.856 104 F HA 0.603 5.064 4.527 -0.109 0.000 0.333 104 F C 0.500 176.340 175.800 0.066 0.000 1.200 104 F CA 0.307 58.333 58.000 0.044 0.000 1.128 104 F CB 0.385 39.413 39.000 0.046 0.000 1.172 104 F HN 0.231 nan 8.300 nan 0.000 0.511 105 G N 1.476 110.311 108.800 0.059 0.000 2.758 105 G HA2 0.096 3.991 3.960 -0.110 0.000 0.686 105 G HA3 0.096 3.991 3.960 -0.110 0.000 0.686 105 G C -0.224 174.664 174.900 -0.020 0.000 1.389 105 G CA -0.523 44.620 45.100 0.072 0.000 0.845 105 G HN 1.035 nan 8.290 nan 0.000 0.572 106 T N -0.156 114.401 114.554 0.006 0.000 2.926 106 T HA 0.500 4.785 4.350 -0.110 0.000 0.307 106 T C -0.849 173.852 174.700 0.001 0.000 1.059 106 T CA -0.287 61.862 62.100 0.083 0.000 1.122 106 T CB 1.525 70.494 68.868 0.168 0.000 0.972 106 T HN 0.328 nan 8.240 nan 0.000 0.545 107 P HA -0.022 nan 4.420 nan 0.000 0.216 107 P C 1.467 178.560 177.300 -0.345 0.000 1.150 107 P CA 0.825 63.889 63.100 -0.059 0.000 0.837 107 P CB 0.078 31.735 31.700 -0.072 0.000 0.786 108 S N -1.363 114.160 115.700 -0.295 0.000 2.503 108 S HA 0.013 4.417 4.470 -0.110 0.000 0.217 108 S C 1.107 175.477 174.600 -0.382 0.000 0.999 108 S CA 0.642 58.637 58.200 -0.342 0.000 0.914 108 S CB -0.263 62.869 63.200 -0.114 0.000 0.782 108 S HN 0.230 nan 8.310 nan 0.000 0.520 109 D N -0.227 120.025 120.400 -0.247 0.000 2.389 109 D HA 0.206 4.780 4.640 -0.110 0.000 0.206 109 D C -0.250 176.170 176.300 0.201 0.000 1.055 109 D CA 0.107 54.129 54.000 0.035 0.000 0.856 109 D CB 0.223 41.106 40.800 0.139 0.000 0.957 109 D HN 0.232 nan 8.370 nan 0.000 0.509 110 Y N -0.372 120.070 120.300 0.237 0.000 2.855 110 Y HA -0.346 4.138 4.550 -0.110 0.000 0.414 110 Y C 0.781 176.879 175.900 0.331 0.000 1.503 110 Y CA -0.615 57.622 58.100 0.228 0.000 1.572 110 Y CB -0.980 37.563 38.460 0.139 0.000 1.659 110 Y HN 0.066 nan 8.280 nan 0.000 0.429 111 C N 0.901 120.454 119.300 0.421 0.000 2.814 111 C HA 0.447 4.841 4.460 -0.110 0.000 0.242 111 C C 0.304 175.313 174.990 0.031 0.000 1.704 111 C CA -0.376 58.828 59.018 0.311 0.000 1.608 111 C CB -1.241 26.661 27.740 0.269 0.000 2.939 111 C HN 0.564 nan 8.230 nan 0.000 0.512 112 N N 1.558 120.192 118.700 -0.110 0.000 2.752 112 N HA 0.364 5.038 4.740 -0.110 0.000 0.260 112 N C -0.883 174.341 175.510 -0.476 0.000 1.562 112 N CA -0.239 52.654 53.050 -0.262 0.000 0.788 112 N CB 0.285 38.673 38.487 -0.165 0.000 1.192 112 N HN 0.421 nan 8.380 nan 0.000 0.503 113 L N 1.269 121.997 121.223 -0.825 0.000 2.380 113 L HA 0.493 4.768 4.340 -0.110 0.000 0.273 113 L C -0.317 176.250 176.870 -0.505 0.000 1.138 113 L CA 0.275 54.579 54.840 -0.893 0.000 0.832 113 L CB 0.340 41.546 42.059 -1.422 0.000 1.124 113 L HN 0.289 nan 8.230 nan 0.000 0.454 114 R N 3.831 124.109 120.500 -0.370 0.000 2.599 114 R HA 0.632 4.906 4.340 -0.110 0.000 0.295 114 R C -1.490 174.762 176.300 -0.080 0.000 0.963 114 R CA -0.972 55.015 56.100 -0.188 0.000 0.883 114 R CB 2.171 32.413 30.300 -0.097 0.000 1.171 114 R HN 0.486 nan 8.270 nan 0.000 0.450 115 V N 5.134 124.990 119.914 -0.097 0.000 2.394 115 V HA 0.346 4.400 4.120 -0.110 0.000 0.282 115 V C -0.022 175.998 176.094 -0.124 0.000 1.031 115 V CA -0.687 61.553 62.300 -0.100 0.000 0.881 115 V CB 1.511 33.253 31.823 -0.135 0.000 0.982 115 V HN 0.537 nan 8.190 nan 0.000 0.451 116 L N 4.824 125.926 121.223 -0.203 0.000 2.255 116 L HA 0.651 4.925 4.340 -0.110 0.000 0.289 116 L C 0.567 177.218 176.870 -0.366 0.000 1.046 116 L CA -0.357 54.192 54.840 -0.485 0.000 0.816 116 L CB 1.276 42.764 42.059 -0.953 0.000 1.197 116 L HN 0.717 nan 8.230 nan 0.000 0.427 117 A N 2.903 125.630 122.820 -0.155 0.000 2.310 117 A HA 0.364 4.618 4.320 -0.110 0.000 0.300 117 A C -0.270 177.444 177.584 0.217 0.000 1.269 117 A CA -0.655 51.406 52.037 0.040 0.000 0.909 117 A CB 0.013 19.038 19.000 0.042 0.000 1.144 117 A HN 0.618 nan 8.150 nan 0.000 0.540 118 D N 1.333 121.876 120.400 0.238 0.000 2.361 118 D HA 0.475 5.049 4.640 -0.110 0.000 0.239 118 D C 0.800 177.178 176.300 0.131 0.000 1.200 118 D CA 0.908 55.038 54.000 0.217 0.000 0.915 118 D CB 1.106 42.013 40.800 0.179 0.000 1.170 118 D HN 0.689 nan 8.370 nan 0.000 0.444 119 S N -1.132 114.610 115.700 0.071 0.000 2.688 119 S HA 0.494 4.899 4.470 -0.110 0.000 0.275 119 S C -2.523 172.084 174.600 0.011 0.000 1.175 119 S CA -0.956 57.268 58.200 0.041 0.000 0.818 119 S CB 1.445 64.666 63.200 0.034 0.000 1.157 119 S HN 0.025 nan 8.310 nan 0.000 0.482 120 P HA 0.068 nan 4.420 nan 0.000 0.228 120 P C 0.903 178.192 177.300 -0.017 0.000 1.151 120 P CA 1.443 64.535 63.100 -0.014 0.000 0.770 120 P CB -0.124 31.565 31.700 -0.018 0.000 0.786 121 T N -5.248 109.295 114.554 -0.018 0.000 3.091 121 T HA 0.401 4.686 4.350 -0.110 0.000 0.277 121 T C -0.084 174.587 174.700 -0.048 0.000 0.996 121 T CA -0.330 61.754 62.100 -0.028 0.000 0.897 121 T CB -0.215 68.639 68.868 -0.023 0.000 1.109 121 T HN -0.120 nan 8.240 nan 0.000 0.534 122 L N 0.539 121.729 121.223 -0.055 0.000 2.505 122 L HA 0.750 5.024 4.340 -0.110 0.000 0.266 122 L C -1.759 175.030 176.870 -0.134 0.000 0.954 122 L CA -0.594 54.173 54.840 -0.123 0.000 0.852 122 L CB 2.220 44.202 42.059 -0.127 0.000 1.282 122 L HN -0.065 nan 8.230 nan 0.000 0.403 123 K N 3.237 123.517 120.400 -0.201 0.000 2.541 123 K HA 0.456 4.711 4.320 -0.110 0.000 0.250 123 K C -1.506 174.980 176.600 -0.190 0.000 0.950 123 K CA -0.577 55.642 56.287 -0.114 0.000 0.805 123 K CB 1.101 33.581 32.500 -0.034 0.000 1.166 123 K HN 0.861 nan 8.250 nan 0.000 0.430 124 H N 0.119 119.184 119.070 -0.008 0.000 2.502 124 H HA 0.592 5.081 4.556 -0.111 0.000 0.338 124 H C -0.664 174.660 175.328 -0.007 0.000 1.155 124 H CA -0.635 55.396 56.048 -0.028 0.000 1.237 124 H CB 2.134 31.862 29.762 -0.056 0.000 1.534 124 H HN 0.179 nan 8.280 nan 0.000 0.523 125 V N 2.891 122.879 119.914 0.124 0.000 2.932 125 V HA 0.488 4.543 4.120 -0.110 0.000 0.307 125 V C -1.364 174.796 176.094 0.110 0.000 1.147 125 V CA -0.611 61.758 62.300 0.115 0.000 0.951 125 V CB 2.045 33.924 31.823 0.095 0.000 1.031 125 V HN 0.575 nan 8.190 nan 0.000 0.426 126 V N 6.014 126.046 119.914 0.197 0.000 2.769 126 V HA 0.894 4.948 4.120 -0.110 0.000 0.312 126 V C -0.225 176.122 176.094 0.421 0.000 1.058 126 V CA -0.407 62.039 62.300 0.244 0.000 0.952 126 V CB 1.722 33.705 31.823 0.266 0.000 1.019 126 V HN 0.935 nan 8.190 nan 0.000 0.445 127 V N 2.737 122.830 119.914 0.298 0.000 3.242 127 V HA 0.581 4.635 4.120 -0.110 0.000 0.298 127 V C -1.620 174.556 176.094 0.136 0.000 1.352 127 V CA -0.491 61.895 62.300 0.144 0.000 1.052 127 V CB 2.320 34.083 31.823 -0.101 0.000 1.101 127 V HN 1.115 nan 8.190 nan 0.000 0.446 128 C N 3.672 122.979 119.300 0.012 0.000 2.521 128 C HA 0.520 4.915 4.460 -0.110 0.000 0.291 128 C C 1.751 176.757 174.990 0.026 0.000 1.074 128 C CA 0.371 59.450 59.018 0.102 0.000 1.495 128 C CB -0.382 27.475 27.740 0.195 0.000 1.862 128 C HN 1.176 nan 8.230 nan 0.000 0.418 129 T N 2.687 117.253 114.554 0.021 0.000 2.881 129 T HA -0.028 4.257 4.350 -0.110 0.000 0.270 129 T C 0.991 175.709 174.700 0.030 0.000 1.068 129 T CA 0.957 63.061 62.100 0.006 0.000 1.131 129 T CB -0.196 68.669 68.868 -0.005 0.000 0.871 129 T HN 0.674 nan 8.240 nan 0.000 0.479 135 P HA 0.175 nan 4.420 nan 0.000 0.226 135 P C 0.013 177.324 177.300 0.019 0.000 1.783 135 P CA 0.319 63.503 63.100 0.140 0.000 0.980 135 P CB 0.011 31.784 31.700 0.122 0.000 1.967 136 R N 1.094 121.643 120.500 0.082 0.000 2.113 136 R HA -0.158 4.116 4.340 -0.110 0.000 0.244 136 R C -0.672 175.512 176.300 -0.193 0.000 1.142 136 R CA 1.949 58.060 56.100 0.019 0.000 0.953 136 R CB -2.141 28.185 30.300 0.044 0.000 0.860 136 R HN 0.360 nan 8.270 nan 0.000 0.438 137 P HA -0.163 nan 4.420 nan 0.000 0.216 137 P C 1.175 178.195 177.300 -0.467 0.000 1.150 137 P CA 1.305 64.057 63.100 -0.580 0.000 0.843 137 P CB 0.078 31.071 31.700 -1.179 0.000 0.787 138 I N -2.720 117.650 120.570 -0.332 0.000 4.057 138 I HA 0.095 4.199 4.170 -0.110 0.000 0.334 138 I C 1.164 177.230 176.117 -0.084 0.000 1.308 138 I CA 0.229 61.463 61.300 -0.109 0.000 1.125 138 I CB 0.420 38.514 38.000 0.157 0.000 1.034 138 I HN -0.154 nan 8.210 nan 0.000 0.401 139 L N -0.038 121.119 121.223 -0.110 0.000 2.948 139 L HA 0.556 4.830 4.340 -0.110 0.000 0.259 139 L C 0.636 177.497 176.870 -0.015 0.000 1.136 139 L CA 0.888 55.672 54.840 -0.094 0.000 0.959 139 L CB 0.596 42.513 42.059 -0.237 0.000 1.370 139 L HN 0.233 nan 8.230 nan 0.000 0.552 140 G N -0.358 108.424 108.800 -0.029 0.000 2.582 140 G HA2 -0.139 3.755 3.960 -0.110 0.000 0.222 140 G HA3 -0.139 3.755 3.960 -0.110 0.000 0.222 140 G C -0.973 173.952 174.900 0.042 0.000 1.311 140 G CA -0.592 44.481 45.100 -0.044 0.000 0.915 140 G HN 0.152 nan 8.290 nan 0.000 0.528 141 Q N 0.220 119.967 119.800 -0.089 0.000 2.354 141 Q HA 0.509 4.783 4.340 -0.110 0.000 0.244 141 Q C 1.133 176.824 176.000 -0.515 0.000 0.969 141 Q CA 0.430 56.108 55.803 -0.209 0.000 0.885 141 Q CB 1.205 29.832 28.738 -0.185 0.000 1.241 141 Q HN 1.153 nan 8.270 nan 0.000 0.461 142 S N 1.584 116.754 115.700 -0.883 0.000 2.576 142 S HA 0.441 4.845 4.470 -0.110 0.000 0.276 142 S C -2.325 171.807 174.600 -0.780 0.000 1.339 142 S CA -1.173 56.174 58.200 -1.422 0.000 1.039 142 S CB 0.414 62.908 63.200 -1.177 0.000 0.902 142 S HN 0.288 nan 8.310 nan 0.000 0.516 143 P HA 0.264 nan 4.420 nan 0.000 0.272 143 P C 0.715 177.645 177.300 -0.617 0.000 1.230 143 P CA -0.385 62.270 63.100 -0.742 0.000 0.788 143 P CB 0.497 31.405 31.700 -1.319 0.000 0.949 144 E N 2.190 122.171 120.200 -0.364 0.000 2.085 144 E HA -0.180 4.104 4.350 -0.110 0.000 0.194 144 E C 1.452 177.992 176.600 -0.100 0.000 0.994 144 E CA 1.682 57.983 56.400 -0.164 0.000 0.801 144 E CB -0.578 29.105 29.700 -0.029 0.000 0.743 144 E HN 0.612 nan 8.360 nan 0.000 0.453 145 W N -0.347 120.958 121.300 0.008 0.000 2.425 145 W HA -0.172 4.422 4.660 -0.111 0.000 0.277 145 W C 1.657 178.138 176.519 -0.063 0.000 1.231 145 W CA 0.553 57.899 57.345 0.002 0.000 1.248 145 W CB -1.277 28.195 29.460 0.022 0.000 1.117 145 W HN 0.137 nan 8.180 nan 0.000 0.568 146 Y N 2.639 122.540 120.300 -0.664 0.000 2.293 146 Y HA -0.117 4.367 4.550 -0.110 0.000 0.291 146 Y C 2.492 178.330 175.900 -0.104 0.000 1.137 146 Y CA 2.198 59.938 58.100 -0.600 0.000 1.202 146 Y CB -0.387 37.562 38.460 -0.851 0.000 0.990 146 Y HN -0.207 nan 8.280 nan 0.000 0.537 147 R N 0.326 120.817 120.500 -0.013 0.000 2.276 147 R HA 0.056 4.330 4.340 -0.110 0.000 0.196 147 R C 0.848 177.184 176.300 0.060 0.000 0.961 147 R CA 0.543 56.658 56.100 0.026 0.000 1.024 147 R CB -0.115 30.182 30.300 -0.006 0.000 0.940 147 R HN 0.249 nan 8.270 nan 0.000 0.480 148 S N 0.541 116.307 115.700 0.111 0.000 2.562 148 S HA 0.130 4.535 4.470 -0.110 0.000 0.281 148 S C -1.866 172.825 174.600 0.153 0.000 1.333 148 S CA -1.213 57.072 58.200 0.141 0.000 1.052 148 S CB 1.292 64.607 63.200 0.191 0.000 0.884 148 S HN -0.165 nan 8.310 nan 0.000 0.506 149 P HA -0.128 nan 4.420 nan 0.000 0.218 149 P C 1.574 178.950 177.300 0.127 0.000 1.148 149 P CA 0.887 64.048 63.100 0.101 0.000 0.822 149 P CB -0.024 31.724 31.700 0.079 0.000 0.784 150 N N -1.098 117.691 118.700 0.149 0.000 2.043 150 N HA -0.220 4.454 4.740 -0.110 0.000 0.193 150 N C 1.800 177.443 175.510 0.222 0.000 1.037 150 N CA 1.419 54.566 53.050 0.162 0.000 0.851 150 N CB -0.723 37.853 38.487 0.149 0.000 1.027 150 N HN 0.073 nan 8.380 nan 0.000 0.422 151 Y N 1.700 122.088 120.300 0.147 0.000 2.224 151 Y HA -0.033 4.450 4.550 -0.110 0.000 0.289 151 Y C 2.443 178.411 175.900 0.113 0.000 1.146 151 Y CA 1.512 59.721 58.100 0.183 0.000 1.182 151 Y CB -0.161 38.462 38.460 0.272 0.000 0.983 151 Y HN 0.039 nan 8.280 nan 0.000 0.524 152 R N -0.447 120.133 120.500 0.133 0.000 2.148 152 R HA -0.066 4.208 4.340 -0.110 0.000 0.227 152 R C 2.295 178.596 176.300 0.002 0.000 1.103 152 R CA 1.262 57.369 56.100 0.011 0.000 0.983 152 R CB -0.114 30.216 30.300 0.051 0.000 0.874 152 R HN 0.337 nan 8.270 nan 0.000 0.451 153 R N -0.051 120.485 120.500 0.060 0.000 2.066 153 R HA 0.065 4.340 4.340 -0.110 0.000 0.224 153 R C 2.246 178.619 176.300 0.121 0.000 1.122 153 R CA 0.925 57.078 56.100 0.087 0.000 0.974 153 R CB 0.041 30.421 30.300 0.134 0.000 0.871 153 R HN 0.124 nan 8.270 nan 0.000 0.435 154 R N 0.280 120.885 120.500 0.174 0.000 2.080 154 R HA -0.004 4.271 4.340 -0.110 0.000 0.222 154 R C 2.268 178.663 176.300 0.158 0.000 1.107 154 R CA 0.556 56.850 56.100 0.322 0.000 0.980 154 R CB -0.442 30.052 30.300 0.323 0.000 0.879 154 R HN 0.065 nan 8.270 nan 0.000 0.439 155 L N 1.657 122.841 121.223 -0.065 0.000 2.013 155 L HA -0.196 4.078 4.340 -0.110 0.000 0.212 155 L C 2.320 179.123 176.870 -0.111 0.000 1.073 155 L CA 1.659 56.411 54.840 -0.146 0.000 0.753 155 L CB -0.381 41.391 42.059 -0.478 0.000 0.890 155 L HN 0.084 nan 8.230 nan 0.000 0.432 156 V N -2.658 117.171 119.914 -0.141 0.000 2.720 156 V HA -0.199 3.856 4.120 -0.110 0.000 0.256 156 V C 2.516 178.486 176.094 -0.206 0.000 1.082 156 V CA 2.031 64.245 62.300 -0.144 0.000 1.101 156 V CB -0.999 30.747 31.823 -0.129 0.000 0.693 156 V HN 0.585 nan 8.190 nan 0.000 0.479 157 R N -1.503 118.811 120.500 -0.310 0.000 2.167 157 R HA 0.133 4.407 4.340 -0.110 0.000 0.201 157 R C 0.816 176.712 176.300 -0.674 0.000 1.024 157 R CA 0.348 56.064 56.100 -0.639 0.000 1.053 157 R CB 0.370 29.963 30.300 -1.178 0.000 0.987 157 R HN 0.610 nan 8.270 nan 0.000 0.493 158 W N 1.868 123.154 121.300 -0.022 0.000 1.505 158 W HA 0.313 4.906 4.660 -0.111 0.000 0.300 158 W C -2.177 174.340 176.519 -0.004 0.000 0.826 158 W CA -1.736 55.603 57.345 -0.010 0.000 2.485 158 W CB 1.183 30.641 29.460 -0.003 0.000 2.163 158 W HN 0.066 nan 8.180 nan 0.000 0.518 159 P HA -0.199 nan 4.420 nan 0.000 0.215 159 P C 1.465 178.830 177.300 0.110 0.000 1.153 159 P CA 1.796 64.946 63.100 0.083 0.000 0.853 159 P CB 0.308 32.019 31.700 0.018 0.000 0.788 160 R N -0.503 120.057 120.500 0.101 0.000 2.115 160 R HA -0.098 4.176 4.340 -0.110 0.000 0.230 160 R C 2.622 178.987 176.300 0.108 0.000 1.111 160 R CA 1.335 57.490 56.100 0.091 0.000 0.976 160 R CB -0.410 29.931 30.300 0.069 0.000 0.870 160 R HN 0.240 nan 8.270 nan 0.000 0.445 161 Q N -0.192 119.691 119.800 0.138 0.000 2.083 161 Q HA -0.058 4.217 4.340 -0.110 0.000 0.198 161 Q C 2.138 178.206 176.000 0.113 0.000 0.969 161 Q CA 1.093 56.960 55.803 0.106 0.000 0.838 161 Q CB -0.062 28.733 28.738 0.096 0.000 0.900 161 Q HN 0.080 nan 8.270 nan 0.000 0.436 162 V N 0.516 120.531 119.914 0.169 0.000 2.358 162 V HA -0.227 3.827 4.120 -0.110 0.000 0.246 162 V C 2.070 178.354 176.094 0.317 0.000 1.047 162 V CA 1.478 63.911 62.300 0.222 0.000 1.035 162 V CB -0.521 31.463 31.823 0.268 0.000 0.658 162 V HN 0.341 nan 8.190 nan 0.000 0.452 163 L N 0.071 121.449 121.223 0.258 0.000 2.083 163 L HA -0.163 4.112 4.340 -0.110 0.000 0.209 163 L C 2.721 179.717 176.870 0.210 0.000 1.083 163 L CA 1.516 56.506 54.840 0.250 0.000 0.752 163 L CB -0.786 41.354 42.059 0.135 0.000 0.899 163 L HN 0.376 nan 8.230 nan 0.000 0.433 164 A N -0.084 122.816 122.820 0.133 0.000 1.933 164 A HA -0.225 4.029 4.320 -0.110 0.000 0.218 164 A C 2.135 179.754 177.584 0.058 0.000 1.175 164 A CA 1.631 53.717 52.037 0.082 0.000 0.628 164 A CB -0.396 18.635 19.000 0.052 0.000 0.814 164 A HN 0.455 nan 8.150 nan 0.000 0.444 165 E N -1.337 118.887 120.200 0.040 0.000 2.110 165 E HA -0.149 4.136 4.350 -0.110 0.000 0.193 165 E C 1.277 177.800 176.600 -0.127 0.000 0.988 165 E CA 1.077 57.433 56.400 -0.074 0.000 0.804 165 E CB -0.230 29.382 29.700 -0.147 0.000 0.745 165 E HN 0.709 nan 8.360 nan 0.000 0.458 166 F N -0.350 119.571 119.950 -0.048 0.000 2.748 166 F HA 0.114 4.575 4.527 -0.110 0.000 0.299 166 F C 1.587 177.361 175.800 -0.043 0.000 1.154 166 F CA 0.933 58.886 58.000 -0.078 0.000 1.446 166 F CB 0.574 39.525 39.000 -0.082 0.000 1.112 166 F HN 0.088 nan 8.300 nan 0.000 0.584 167 G N 0.767 109.644 108.800 0.128 0.000 2.131 167 G HA2 -0.239 3.656 3.960 -0.110 0.000 0.223 167 G HA3 -0.239 3.656 3.960 -0.110 0.000 0.223 167 G C -0.437 174.514 174.900 0.084 0.000 0.990 167 G CA 0.008 45.157 45.100 0.081 0.000 0.671 167 G HN 0.246 nan 8.290 nan 0.000 0.521 168 L N 0.295 121.581 121.223 0.104 0.000 2.333 168 L HA 0.883 5.157 4.340 -0.110 0.000 0.280 168 L C -0.439 176.470 176.870 0.065 0.000 1.004 168 L CA -0.922 53.964 54.840 0.077 0.000 0.820 168 L CB 1.935 44.040 42.059 0.077 0.000 1.247 168 L HN 0.304 nan 8.230 nan 0.000 0.416 169 Q N 3.822 123.649 119.800 0.045 0.000 2.331 169 Q HA 0.709 4.984 4.340 -0.110 0.000 0.272 169 Q C -2.022 173.993 176.000 0.024 0.000 1.062 169 Q CA -0.649 55.175 55.803 0.035 0.000 0.806 169 Q CB 2.124 30.879 28.738 0.029 0.000 1.312 169 Q HN 0.766 nan 8.270 nan 0.000 0.431 170 L N 3.410 124.645 121.223 0.019 0.000 2.323 170 L HA 0.656 4.931 4.340 -0.110 0.000 0.265 170 L C -2.203 174.669 176.870 0.004 0.000 1.012 170 L CA -2.009 52.837 54.840 0.008 0.000 0.820 170 L CB 1.892 43.953 42.059 0.004 0.000 1.334 170 L HN 0.627 nan 8.230 nan 0.000 0.427 171 P HA 0.013 nan 4.420 nan 0.000 0.266 171 P C 0.385 177.682 177.300 -0.005 0.000 1.193 171 P CA -0.025 63.073 63.100 -0.004 0.000 0.770 171 P CB 0.605 32.300 31.700 -0.009 0.000 0.836 172 S N 1.472 117.171 115.700 -0.003 0.000 2.419 172 S HA -0.192 4.212 4.470 -0.110 0.000 0.233 172 S C 1.387 175.982 174.600 -0.008 0.000 1.016 172 S CA 1.106 59.304 58.200 -0.003 0.000 0.974 172 S CB -0.656 62.545 63.200 0.000 0.000 0.786 172 S HN 0.662 nan 8.310 nan 0.000 0.492 173 E N 1.463 121.657 120.200 -0.011 0.000 2.435 173 E HA 0.078 4.363 4.350 -0.110 0.000 0.195 173 E C 0.324 176.912 176.600 -0.021 0.000 1.029 173 E CA 0.092 56.483 56.400 -0.015 0.000 0.865 173 E CB -0.551 29.142 29.700 -0.013 0.000 0.833 173 E HN 0.405 nan 8.360 nan 0.000 0.510 174 V N 2.569 122.470 119.914 -0.022 0.000 2.637 174 V HA -0.043 4.011 4.120 -0.110 0.000 0.296 174 V C 0.533 176.602 176.094 -0.042 0.000 1.046 174 V CA -0.028 62.253 62.300 -0.031 0.000 1.066 174 V CB 1.064 32.870 31.823 -0.028 0.000 0.968 174 V HN 0.292 nan 8.190 nan 0.000 0.483 175 Q N 4.815 124.580 119.800 -0.059 0.000 2.307 175 Q HA 0.210 4.484 4.340 -0.110 0.000 0.261 175 Q C -0.791 175.144 176.000 -0.108 0.000 1.051 175 Q CA -0.477 55.279 55.803 -0.078 0.000 0.911 175 Q CB 0.500 29.186 28.738 -0.087 0.000 1.227 175 Q HN 0.555 nan 8.270 nan 0.000 0.418 176 I N 4.890 125.408 120.570 -0.086 0.000 2.342 176 I HA 0.264 4.369 4.170 -0.110 0.000 0.291 176 I C 0.191 176.240 176.117 -0.114 0.000 1.010 176 I CA 0.038 61.282 61.300 -0.092 0.000 1.308 176 I CB 1.129 39.103 38.000 -0.044 0.000 1.400 176 I HN 0.680 nan 8.210 nan 0.000 0.488 177 R N 5.932 126.331 120.500 -0.167 0.000 2.393 177 R HA 0.584 4.858 4.340 -0.110 0.000 0.315 177 R C -1.604 174.655 176.300 -0.067 0.000 0.952 177 R CA -0.482 55.536 56.100 -0.137 0.000 0.842 177 R CB 1.558 31.735 30.300 -0.204 0.000 1.163 177 R HN 0.396 nan 8.270 nan 0.000 0.450 178 V N 3.749 123.631 119.914 -0.055 0.000 2.439 178 V HA 0.523 4.577 4.120 -0.110 0.000 0.282 178 V C 0.066 176.122 176.094 -0.064 0.000 1.039 178 V CA -0.592 61.682 62.300 -0.044 0.000 0.913 178 V CB 1.355 33.144 31.823 -0.056 0.000 0.983 178 V HN 0.907 nan 8.190 nan 0.000 0.460 179 A N 3.442 126.204 122.820 -0.097 0.000 2.271 179 A HA 0.577 4.832 4.320 -0.110 0.000 0.317 179 A C -0.462 177.088 177.584 -0.058 0.000 1.245 179 A CA -0.461 51.447 52.037 -0.214 0.000 0.857 179 A CB 0.609 19.204 19.000 -0.675 0.000 1.175 179 A HN 0.750 nan 8.150 nan 0.000 0.512 180 D N 2.532 122.948 120.400 0.027 0.000 2.412 180 D HA 0.281 4.855 4.640 -0.110 0.000 0.224 180 D C -0.189 176.246 176.300 0.226 0.000 1.093 180 D CA -0.022 54.038 54.000 0.101 0.000 0.850 180 D CB 0.807 41.635 40.800 0.047 0.000 1.046 180 D HN 0.254 nan 8.370 nan 0.000 0.507 181 S N 4.020 119.906 115.700 0.310 0.000 4.120 181 S HA -0.003 4.401 4.470 -0.110 0.000 0.215 181 S C 1.422 176.137 174.600 0.192 0.000 1.347 181 S CA -0.707 57.690 58.200 0.328 0.000 0.889 181 S CB -0.402 63.010 63.200 0.352 0.000 1.585 181 S HN 0.534 nan 8.310 nan 0.000 0.447 182 N N 1.398 120.184 118.700 0.142 0.000 2.405 182 N HA -0.038 4.636 4.740 -0.110 0.000 0.175 182 N C 0.692 176.242 175.510 0.066 0.000 1.051 182 N CA 0.390 53.498 53.050 0.097 0.000 0.899 182 N CB 0.131 38.661 38.487 0.071 0.000 1.000 182 N HN 0.365 nan 8.380 nan 0.000 0.451 183 Q N 0.875 120.697 119.800 0.037 0.000 3.078 183 Q HA 0.322 4.596 4.340 -0.110 0.000 0.202 183 Q C 0.697 176.658 176.000 -0.066 0.000 1.165 183 Q CA -0.322 55.466 55.803 -0.025 0.000 0.377 183 Q CB 0.057 28.764 28.738 -0.053 0.000 5.614 183 Q HN 0.116 nan 8.270 nan 0.000 0.305 184 K N 0.494 120.783 120.400 -0.184 0.000 2.404 184 K HA 0.192 4.447 4.320 -0.110 0.000 0.194 184 K C -0.012 176.533 176.600 -0.092 0.000 1.023 184 K CA 0.159 56.284 56.287 -0.270 0.000 1.094 184 K CB 0.409 32.574 32.500 -0.558 0.000 0.841 184 K HN 0.265 nan 8.250 nan 0.000 0.523 185 T N 1.832 116.294 114.554 -0.155 0.000 2.889 185 T HA 0.266 4.550 4.350 -0.110 0.000 0.291 185 T C -0.006 174.468 174.700 -0.376 0.000 0.995 185 T CA -0.459 61.457 62.100 -0.306 0.000 1.092 185 T CB 0.941 69.540 68.868 -0.448 0.000 0.954 185 T HN -0.034 nan 8.240 nan 0.000 0.506 186 R N 1.791 122.044 120.500 -0.412 0.000 2.740 186 R HA 0.524 4.799 4.340 -0.110 0.000 0.282 186 R C -1.368 174.667 176.300 -0.443 0.000 0.969 186 R CA -0.672 55.265 56.100 -0.272 0.000 0.918 186 R CB 1.460 31.779 30.300 0.033 0.000 1.175 186 R HN 0.613 nan 8.270 nan 0.000 0.464 187 Y N 1.326 121.604 120.300 -0.037 0.000 2.536 187 Y HA 0.623 5.108 4.550 -0.110 0.000 0.347 187 Y C 0.596 176.435 175.900 -0.101 0.000 1.000 187 Y CA -1.138 56.912 58.100 -0.083 0.000 1.051 187 Y CB 1.844 40.273 38.460 -0.053 0.000 1.259 187 Y HN 0.455 nan 8.280 nan 0.000 0.468 188 I N -1.074 119.534 120.570 0.063 0.000 2.647 188 I HA 0.783 4.888 4.170 -0.110 0.000 0.295 188 I C -1.514 174.584 176.117 -0.031 0.000 1.078 188 I CA -1.289 60.001 61.300 -0.017 0.000 1.048 188 I CB 1.993 39.967 38.000 -0.043 0.000 1.239 188 I HN 0.242 nan 8.210 nan 0.000 0.421 189 V N 5.630 125.525 119.914 -0.030 0.000 2.439 189 V HA 0.325 4.379 4.120 -0.110 0.000 0.282 189 V C 0.217 176.298 176.094 -0.023 0.000 1.039 189 V CA -0.416 61.864 62.300 -0.033 0.000 0.913 189 V CB 1.529 33.371 31.823 0.031 0.000 0.983 189 V HN 0.819 nan 8.190 nan 0.000 0.460 190 M N 8.598 128.183 119.600 -0.025 0.000 2.152 190 M HA 0.404 4.818 4.480 -0.110 0.000 0.354 190 M C -2.555 173.822 176.300 0.128 0.000 1.173 190 M CA -1.788 53.507 55.300 -0.008 0.000 1.110 190 M CB 1.295 33.871 32.600 -0.039 0.000 1.366 190 M HN 0.373 nan 8.290 nan 0.000 0.415 191 P HA 0.097 nan 4.420 nan 0.000 0.272 191 P C -0.599 176.966 177.300 0.442 0.000 1.240 191 P CA -0.410 62.859 63.100 0.282 0.000 0.791 191 P CB 0.312 32.176 31.700 0.274 0.000 0.978 192 V N -0.900 119.163 119.914 0.249 0.000 2.811 192 V HA 0.288 4.342 4.120 -0.110 0.000 0.302 192 V C 0.625 176.647 176.094 -0.120 0.000 1.063 192 V CA -0.760 61.611 62.300 0.118 0.000 1.088 192 V CB 0.016 31.841 31.823 0.002 0.000 0.982 192 V HN 0.458 nan 8.190 nan 0.000 0.485 193 R N 5.218 125.304 120.500 -0.691 0.000 2.449 193 R HA 0.324 4.598 4.340 -0.110 0.000 0.296 193 R C -2.108 173.785 176.300 -0.679 0.000 1.047 193 R CA -1.119 54.135 56.100 -1.411 0.000 1.018 193 R CB 0.552 29.859 30.300 -1.655 0.000 0.962 193 R HN 0.831 nan 8.270 nan 0.000 0.428 194 P HA 0.105 nan 4.420 nan 0.000 0.276 194 P C -0.904 176.175 177.300 -0.368 0.000 1.252 194 P CA -0.365 62.528 63.100 -0.344 0.000 0.802 194 P CB 0.785 32.343 31.700 -0.238 0.000 1.035 195 E N -0.345 119.698 120.200 -0.261 0.000 2.409 195 E HA 0.262 4.546 4.350 -0.110 0.000 0.257 195 E C 1.123 177.554 176.600 -0.282 0.000 1.150 195 E CA 0.523 56.781 56.400 -0.237 0.000 0.942 195 E CB -0.150 29.459 29.700 -0.153 0.000 0.979 195 E HN 0.854 nan 8.360 nan 0.000 0.447 196 G N 1.014 109.655 108.800 -0.264 0.000 2.136 196 G HA2 -0.281 3.613 3.960 -0.110 0.000 0.242 196 G HA3 -0.281 3.613 3.960 -0.110 0.000 0.242 196 G C 0.588 175.160 174.900 -0.547 0.000 0.989 196 G CA 0.767 45.709 45.100 -0.263 0.000 0.682 196 G HN 0.566 nan 8.290 nan 0.000 0.522 197 T N -2.566 111.525 114.554 -0.772 0.000 3.200 197 T HA 0.394 4.679 4.350 -0.110 0.000 0.284 197 T C 0.055 174.333 174.700 -0.704 0.000 1.009 197 T CA 0.180 61.368 62.100 -1.519 0.000 0.907 197 T CB 0.823 68.843 68.868 -1.413 0.000 1.120 197 T HN 0.089 nan 8.240 nan 0.000 0.534 198 D N 2.218 122.439 120.400 -0.299 0.000 2.493 198 D HA 0.383 4.957 4.640 -0.110 0.000 0.240 198 D C 1.612 177.977 176.300 0.107 0.000 1.142 198 D CA 1.858 55.812 54.000 -0.076 0.000 0.872 198 D CB 0.548 41.323 40.800 -0.041 0.000 1.173 198 D HN 0.539 nan 8.370 nan 0.000 0.467 199 G N 1.851 110.721 108.800 0.117 0.000 2.189 199 G HA2 -0.291 3.603 3.960 -0.110 0.000 0.267 199 G HA3 -0.291 3.603 3.960 -0.110 0.000 0.267 199 G C 0.105 175.177 174.900 0.287 0.000 0.975 199 G CA -0.019 45.184 45.100 0.172 0.000 0.644 199 G HN 0.414 nan 8.290 nan 0.000 0.537 200 W N 1.856 123.169 121.300 0.021 0.000 2.148 200 W HA 0.494 5.139 4.660 -0.024 0.000 0.347 200 W C 1.493 178.041 176.519 0.049 0.000 1.288 200 W CA 0.421 57.788 57.345 0.036 0.000 1.252 200 W CB 0.108 29.596 29.460 0.047 0.000 1.156 200 W HN 0.434 nan 8.180 nan 0.000 0.580 201 T N -1.650 113.023 114.554 0.199 0.000 2.847 201 T HA 0.133 4.418 4.350 -0.110 0.000 0.279 201 T C 1.016 175.816 174.700 0.167 0.000 0.984 201 T CA -0.439 61.738 62.100 0.128 0.000 0.988 201 T CB 1.274 70.166 68.868 0.040 0.000 1.040 201 T HN 0.617 nan 8.240 nan 0.000 0.528 202 E N 0.127 120.399 120.200 0.120 0.000 2.118 202 E HA -0.226 4.058 4.350 -0.110 0.000 0.195 202 E C 1.265 177.927 176.600 0.102 0.000 0.992 202 E CA 1.520 57.991 56.400 0.118 0.000 0.804 202 E CB -0.122 29.612 29.700 0.057 0.000 0.741 202 E HN 0.658 nan 8.360 nan 0.000 0.458 203 D N 0.303 120.738 120.400 0.057 0.000 2.117 203 D HA -0.153 4.421 4.640 -0.110 0.000 0.198 203 D C 2.030 178.357 176.300 0.045 0.000 0.982 203 D CA 0.989 55.007 54.000 0.031 0.000 0.828 203 D CB -0.172 40.624 40.800 -0.007 0.000 0.967 203 D HN 0.342 nan 8.370 nan 0.000 0.464 204 Q N -0.020 119.800 119.800 0.034 0.000 2.124 204 Q HA -0.052 4.222 4.340 -0.110 0.000 0.202 204 Q C 2.491 178.675 176.000 0.306 0.000 0.977 204 Q CA 0.694 56.481 55.803 -0.026 0.000 0.850 204 Q CB -0.006 28.540 28.738 -0.321 0.000 0.901 204 Q HN 0.297 nan 8.270 nan 0.000 0.429 205 L N -0.011 121.481 121.223 0.447 0.000 2.056 205 L HA -0.127 4.147 4.340 -0.110 0.000 0.207 205 L C 2.489 179.582 176.870 0.372 0.000 1.078 205 L CA 0.894 56.079 54.840 0.575 0.000 0.749 205 L CB -0.541 41.876 42.059 0.598 0.000 0.901 205 L HN 0.199 nan 8.230 nan 0.000 0.433 206 A N -0.521 122.413 122.820 0.190 0.000 1.972 206 A HA -0.238 4.017 4.320 -0.110 0.000 0.219 206 A C 2.219 179.859 177.584 0.094 0.000 1.169 206 A CA 1.546 53.628 52.037 0.075 0.000 0.635 206 A CB -0.464 18.551 19.000 0.025 0.000 0.810 206 A HN 0.434 nan 8.150 nan 0.000 0.446 207 E N -0.190 120.083 120.200 0.122 0.000 2.160 207 E HA -0.173 4.111 4.350 -0.110 0.000 0.195 207 E C 1.655 178.339 176.600 0.139 0.000 0.991 207 E CA 1.443 57.903 56.400 0.100 0.000 0.810 207 E CB -0.214 29.527 29.700 0.069 0.000 0.742 207 E HN 0.886 nan 8.360 nan 0.000 0.466 208 I N -2.379 118.325 120.570 0.223 0.000 3.793 208 I HA 0.097 4.202 4.170 -0.110 0.000 0.315 208 I C 0.120 176.352 176.117 0.192 0.000 1.275 208 I CA -0.149 61.287 61.300 0.227 0.000 1.214 208 I CB 0.772 38.957 38.000 0.308 0.000 1.018 208 I HN -0.267 nan 8.210 nan 0.000 0.439 209 V N 3.776 123.779 119.914 0.149 0.000 2.258 209 V HA 0.171 4.225 4.120 -0.110 0.000 0.258 209 V C 0.925 177.055 176.094 0.059 0.000 1.121 209 V CA -0.108 62.246 62.300 0.091 0.000 0.942 209 V CB -0.181 31.629 31.823 -0.022 0.000 1.170 209 V HN 0.531 nan 8.190 nan 0.000 0.487 210 T N 1.342 115.942 114.554 0.078 0.000 2.788 210 T HA 0.233 4.517 4.350 -0.110 0.000 0.280 210 T C 1.317 176.052 174.700 0.060 0.000 0.984 210 T CA -0.390 61.751 62.100 0.068 0.000 0.972 210 T CB 1.218 70.137 68.868 0.086 0.000 1.039 210 T HN 0.488 nan 8.240 nan 0.000 0.530 211 R N 0.291 120.829 120.500 0.064 0.000 2.083 211 R HA -0.167 4.107 4.340 -0.110 0.000 0.237 211 R C 1.426 177.786 176.300 0.101 0.000 1.137 211 R CA 2.222 58.362 56.100 0.068 0.000 0.951 211 R CB -0.759 29.592 30.300 0.084 0.000 0.851 211 R HN 0.721 nan 8.270 nan 0.000 0.434 212 D N 0.077 120.560 120.400 0.139 0.000 2.182 212 D HA -0.147 4.428 4.640 -0.110 0.000 0.201 212 D C 1.896 178.257 176.300 0.102 0.000 0.986 212 D CA 1.206 55.302 54.000 0.160 0.000 0.847 212 D CB -0.402 40.490 40.800 0.153 0.000 0.942 212 D HN 0.329 nan 8.370 nan 0.000 0.467 213 C N 0.002 119.354 119.300 0.087 0.000 2.435 213 C HA 0.014 4.409 4.460 -0.110 0.000 0.279 213 C C 2.715 177.742 174.990 0.063 0.000 1.321 213 C CA 0.067 59.133 59.018 0.080 0.000 1.752 213 C CB -0.974 26.823 27.740 0.094 0.000 1.959 213 C HN 0.340 nan 8.230 nan 0.000 0.500 214 L N 0.054 121.300 121.223 0.039 0.000 2.395 214 L HA 0.014 4.288 4.340 -0.110 0.000 0.218 214 L C 2.172 179.045 176.870 0.005 0.000 1.130 214 L CA 1.081 55.922 54.840 0.001 0.000 0.826 214 L CB -0.318 41.717 42.059 -0.039 0.000 0.941 214 L HN 0.362 nan 8.230 nan 0.000 0.451 215 I N -1.009 119.595 120.570 0.055 0.000 2.585 215 I HA 0.046 4.150 4.170 -0.110 0.000 0.254 215 I C 1.639 177.846 176.117 0.149 0.000 1.129 215 I CA 0.975 62.346 61.300 0.119 0.000 1.455 215 I CB 0.019 38.153 38.000 0.224 0.000 1.111 215 I HN 0.387 nan 8.210 nan 0.000 0.433 216 G N 0.642 109.506 108.800 0.107 0.000 2.192 216 G HA2 -0.219 3.675 3.960 -0.110 0.000 0.193 216 G HA3 -0.219 3.675 3.960 -0.110 0.000 0.193 216 G C 0.846 175.765 174.900 0.032 0.000 0.999 216 G CA 0.223 45.376 45.100 0.088 0.000 0.659 216 G HN 0.254 nan 8.290 nan 0.000 0.503 217 V N -2.364 117.522 119.914 -0.047 0.000 3.623 217 V HA 0.766 4.820 4.120 -0.110 0.000 0.271 217 V C 0.863 176.875 176.094 -0.136 0.000 1.248 217 V CA 1.145 63.280 62.300 -0.275 0.000 1.156 217 V CB -0.073 31.166 31.823 -0.973 0.000 0.870 217 V HN 1.912 nan 8.190 nan 0.000 0.453 218 A N 0.146 122.956 122.820 -0.017 0.000 2.594 218 A HA 0.866 5.121 4.320 -0.110 0.000 0.291 218 A C -0.751 176.870 177.584 0.063 0.000 1.105 218 A CA -0.033 52.026 52.037 0.038 0.000 0.694 218 A CB 2.065 21.100 19.000 0.059 0.000 1.291 218 A HN 1.221 nan 8.150 nan 0.000 0.410 219 V N -1.337 118.619 119.914 0.071 0.000 2.864 219 V HA 0.859 4.914 4.120 -0.110 0.000 0.314 219 V C -2.742 173.410 176.094 0.097 0.000 1.073 219 V CA -2.385 59.966 62.300 0.086 0.000 0.956 219 V CB 1.582 33.445 31.823 0.066 0.000 1.023 219 V HN 0.791 nan 8.190 nan 0.000 0.435 220 P HA 0.353 nan 4.420 nan 0.000 0.271 220 P C -1.100 176.251 177.300 0.084 0.000 1.216 220 P CA -0.071 63.119 63.100 0.149 0.000 0.776 220 P CB 0.660 32.524 31.700 0.274 0.000 0.881 221 K N 3.526 123.978 120.400 0.088 0.000 2.482 221 K HA 0.456 4.710 4.320 -0.110 0.000 0.251 221 K C -2.750 173.906 176.600 0.093 0.000 0.936 221 K CA -2.306 54.012 56.287 0.052 0.000 0.791 221 K CB 1.862 34.394 32.500 0.053 0.000 1.213 221 K HN 0.211 nan 8.250 nan 0.000 0.428 222 P HA -0.037 nan 4.420 nan 0.000 0.265 222 P C 0.666 178.097 177.300 0.219 0.000 1.193 222 P CA 1.037 64.268 63.100 0.218 0.000 0.765 222 P CB 0.608 32.374 31.700 0.111 0.000 0.823 223 G N 2.660 111.617 108.800 0.263 0.000 2.217 223 G HA2 -0.194 3.700 3.960 -0.110 0.000 0.246 223 G HA3 -0.194 3.700 3.960 -0.110 0.000 0.246 223 G C 0.052 175.021 174.900 0.116 0.000 0.990 223 G CA -0.441 44.751 45.100 0.154 0.000 0.627 223 G HN 0.476 nan 8.290 nan 0.000 0.522 224 I N 2.735 123.380 120.570 0.126 0.000 2.328 224 I HA 0.428 4.532 4.170 -0.110 0.000 0.287 224 I C 1.311 177.494 176.117 0.110 0.000 1.012 224 I CA 0.573 61.934 61.300 0.101 0.000 1.195 224 I CB 0.730 38.786 38.000 0.092 0.000 1.350 224 I HN 0.274 nan 8.210 nan 0.000 0.464 225 T N 2.227 116.834 114.554 0.088 0.000 3.084 225 T HA 0.362 4.646 4.350 -0.110 0.000 0.270 225 T C 0.204 174.943 174.700 0.066 0.000 1.008 225 T CA -0.248 61.901 62.100 0.081 0.000 0.900 225 T CB -0.221 68.685 68.868 0.063 0.000 1.084 225 T HN 0.354 nan 8.240 nan 0.000 0.538 226 V N -1.845 118.109 119.914 0.067 0.000 3.114 226 V HA 0.647 4.701 4.120 -0.110 0.000 0.308 226 V C -1.109 175.030 176.094 0.075 0.000 1.168 226 V CA -1.591 60.747 62.300 0.062 0.000 1.015 226 V CB 1.615 33.468 31.823 0.051 0.000 1.050 226 V HN 0.097 nan 8.190 nan 0.000 0.433 227 N N 1.600 120.351 118.700 0.085 0.000 2.416 227 N HA 0.351 5.025 4.740 -0.110 0.000 0.246 227 N C 0.441 176.008 175.510 0.095 0.000 1.260 227 N CA 0.619 53.733 53.050 0.107 0.000 0.897 227 N CB 1.133 39.705 38.487 0.142 0.000 1.110 227 N HN 1.276 nan 8.380 nan 0.000 0.439 228 A N 1.406 124.285 122.820 0.098 0.000 2.540 228 A HA -0.032 4.222 4.320 -0.110 0.000 0.239 228 A C 0.741 178.367 177.584 0.071 0.000 1.061 228 A CA -0.007 52.077 52.037 0.077 0.000 0.758 228 A CB -0.026 19.020 19.000 0.077 0.000 0.991 228 A HN 0.654 nan 8.150 nan 0.000 0.502 229 K N 1.847 122.278 120.400 0.051 0.000 2.412 229 K HA 0.248 4.502 4.320 -0.110 0.000 0.281 229 K C 0.183 176.800 176.600 0.029 0.000 1.027 229 K CA 0.131 56.444 56.287 0.043 0.000 0.989 229 K CB 0.244 32.763 32.500 0.032 0.000 0.935 229 K HN 0.864 nan 8.250 nan 0.000 0.475 230 R N 2.829 123.350 120.500 0.035 0.000 2.764 230 R HA 0.473 4.748 4.340 -0.110 0.000 0.270 230 R C -2.781 173.535 176.300 0.027 0.000 1.014 230 R CA -2.044 54.063 56.100 0.013 0.000 0.904 230 R CB -0.104 30.191 30.300 -0.009 0.000 1.236 230 R HN 0.374 nan 8.270 nan 0.000 0.466 231 P HA 0.022 nan 4.420 nan 0.000 0.265 231 P C -1.016 176.309 177.300 0.043 0.000 1.187 231 P CA -0.292 62.821 63.100 0.022 0.000 0.766 231 P CB 0.512 32.218 31.700 0.010 0.000 0.820 232 V N 4.305 124.242 119.914 0.039 0.000 2.407 232 V HA 0.189 4.243 4.120 -0.110 0.000 0.291 232 V C -0.112 176.002 176.094 0.034 0.000 1.018 232 V CA -0.800 61.527 62.300 0.044 0.000 0.842 232 V CB 1.441 33.288 31.823 0.040 0.000 0.996 232 V HN 0.395 nan 8.190 nan 0.000 0.426 233 L N 6.568 127.812 121.223 0.035 0.000 2.313 233 L HA 0.402 4.676 4.340 -0.110 0.000 0.282 233 L C 0.377 177.258 176.870 0.019 0.000 1.092 233 L CA 0.333 55.188 54.840 0.025 0.000 0.831 233 L CB 0.344 42.419 42.059 0.026 0.000 1.159 233 L HN 0.538 nan 8.230 nan 0.000 0.442 234 K N 4.152 124.563 120.400 0.017 0.000 2.237 234 K HA 0.586 4.841 4.320 -0.110 0.000 0.270 234 K C -0.193 176.413 176.600 0.010 0.000 1.015 234 K CA -0.349 55.947 56.287 0.015 0.000 0.949 234 K CB 0.865 33.375 32.500 0.016 0.000 0.976 234 K HN 0.800 nan 8.250 nan 0.000 0.472 235 A N 1.345 124.170 122.820 0.009 0.000 2.271 235 A HA 0.086 4.340 4.320 -0.110 0.000 0.288 235 A C 0.836 178.426 177.584 0.010 0.000 1.094 235 A CA -0.419 51.621 52.037 0.004 0.000 0.828 235 A CB 0.568 19.569 19.000 0.002 0.000 1.091 235 A HN 0.908 nan 8.150 nan 0.000 0.493 236 N N -0.177 118.531 118.700 0.012 0.000 2.171 236 N HA -0.073 4.601 4.740 -0.110 0.000 0.184 236 N C 0.725 176.243 175.510 0.013 0.000 1.021 236 N CA 1.402 54.462 53.050 0.018 0.000 0.854 236 N CB 0.061 38.566 38.487 0.031 0.000 0.994 236 N HN 0.591 nan 8.380 nan 0.000 0.426 237 R N 0.389 120.898 120.500 0.015 0.000 2.734 237 R HA 0.290 4.565 4.340 -0.110 0.000 0.268 237 R C -2.578 173.732 176.300 0.018 0.000 1.785 237 R CA -1.304 54.802 56.100 0.012 0.000 1.461 237 R CB 0.809 31.118 30.300 0.016 0.000 1.308 237 R HN 0.254 nan 8.270 nan 0.000 0.586 238 P HA 0.091 nan 4.420 nan 0.000 0.282 238 P C -0.192 177.139 177.300 0.050 0.000 1.287 238 P CA -0.548 62.571 63.100 0.032 0.000 0.792 238 P CB 0.939 32.658 31.700 0.032 0.000 1.163 239 V N 0.836 120.785 119.914 0.058 0.000 2.763 239 V HA -0.008 4.046 4.120 -0.110 0.000 0.306 239 V C 0.542 176.713 176.094 0.129 0.000 1.059 239 V CA 0.347 62.692 62.300 0.075 0.000 1.138 239 V CB -0.429 31.427 31.823 0.056 0.000 0.940 239 V HN 0.659 nan 8.190 nan 0.000 0.489 240 H N 0.000 119.074 119.070 0.007 0.000 2.539 240 H HA 0.000 4.490 4.556 -0.110 0.000 0.296 240 H CA 0.000 56.052 56.048 0.006 0.000 1.023 240 H CB 0.000 29.765 29.762 0.005 0.000 1.292 240 H HN 0.000 nan 8.280 nan 0.000 0.496