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 2dd4_1_C DATA FIRST_RESID 23 DATA SEQUENCE EVSDFEILEM AVRELAIEKG LFSAEDHRVW KDYVHTLGPL PAARLVAKAW DATA SEQUENCE LDPEYKKLCI EDGVEASKAV GVNWVTSPPT QFGTPSDYCN LRVLADSPTL DATA SEQUENCE KHVVVCTLCS CYPRPILGQS PEWYRSPNYR RRLVRWPRQV LAEFGLQLPS DATA SEQUENCE EVQIRVADSN QKTRYIVMPV RPEGTDGWTE DQLAEIVTRD CLIGVAVPKP DATA SEQUENCE GITVNAKRPV LKANRPV 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 0.000 176.613 176.600 0.021 0.000 1.382 23 E CA 0.000 56.409 56.400 0.015 0.000 0.976 23 E CB 0.000 29.707 29.700 0.011 0.000 0.812 24 V N -0.149 119.776 119.914 0.019 0.000 2.732 24 V HA 0.642 4.762 4.120 -0.000 0.000 0.297 24 V C 0.453 176.563 176.094 0.026 0.000 1.060 24 V CA -0.300 62.016 62.300 0.027 0.000 1.038 24 V CB 1.272 33.108 31.823 0.022 0.000 1.003 24 V HN 0.747 nan 8.190 nan 0.000 0.481 25 S N 1.964 117.694 115.700 0.050 0.000 2.681 25 S HA 0.297 4.767 4.470 -0.000 0.000 0.270 25 S C 0.620 175.209 174.600 -0.018 0.000 1.209 25 S CA -0.183 58.041 58.200 0.041 0.000 0.988 25 S CB 1.175 64.465 63.200 0.149 0.000 1.006 25 S HN 0.794 nan 8.310 nan 0.000 0.558 26 D N 0.053 120.364 120.400 -0.148 0.000 2.219 26 D HA -0.035 4.605 4.640 -0.000 0.000 0.205 26 D C 1.420 177.593 176.300 -0.212 0.000 0.970 26 D CA 1.146 55.005 54.000 -0.235 0.000 0.851 26 D CB -0.250 40.315 40.800 -0.391 0.000 0.943 26 D HN 0.553 nan 8.370 nan 0.000 0.488 27 F N 1.680 121.637 119.950 0.011 0.000 2.146 27 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 27 F C 2.442 178.251 175.800 0.015 0.000 1.096 27 F CA 0.751 58.759 58.000 0.014 0.000 1.275 27 F CB -0.486 38.523 39.000 0.015 0.000 1.008 27 F HN -0.068 nan 8.300 nan 0.000 0.480 28 E N -0.053 120.260 120.200 0.188 0.000 2.107 28 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 28 E C 2.283 178.923 176.600 0.066 0.000 0.982 28 E CA 0.812 57.279 56.400 0.112 0.000 0.809 28 E CB -0.091 29.662 29.700 0.088 0.000 0.756 28 E HN 0.247 nan 8.360 nan 0.000 0.459 29 I N 0.951 121.544 120.570 0.039 0.000 2.179 29 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 29 I C 2.447 178.576 176.117 0.020 0.000 1.088 29 I CA 0.922 62.231 61.300 0.014 0.000 1.357 29 I CB -0.801 37.192 38.000 -0.011 0.000 1.051 29 I HN 0.195 nan 8.210 nan 0.000 0.409 30 L N 1.027 122.266 121.223 0.026 0.000 2.093 30 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 30 L C 2.496 179.401 176.870 0.058 0.000 1.085 30 L CA 1.804 56.666 54.840 0.036 0.000 0.755 30 L CB -0.835 41.250 42.059 0.042 0.000 0.904 30 L HN 0.206 nan 8.230 nan 0.000 0.435 31 E N -0.446 119.803 120.200 0.082 0.000 2.058 31 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 31 E C 2.048 178.679 176.600 0.051 0.000 0.997 31 E CA 1.570 58.019 56.400 0.081 0.000 0.801 31 E CB -0.119 29.637 29.700 0.094 0.000 0.746 31 E HN 0.414 nan 8.360 nan 0.000 0.450 32 M N 0.291 119.912 119.600 0.035 0.000 2.117 32 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 32 M C 2.410 178.712 176.300 0.002 0.000 1.065 32 M CA 1.404 56.711 55.300 0.012 0.000 1.114 32 M CB -1.302 31.303 32.600 0.009 0.000 1.361 32 M HN 0.138 nan 8.290 nan 0.000 0.408 33 A N -0.062 122.763 122.820 0.008 0.000 1.865 33 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 33 A C 2.415 179.997 177.584 -0.003 0.000 1.191 33 A CA 2.017 54.054 52.037 -0.002 0.000 0.623 33 A CB -1.053 17.947 19.000 0.001 0.000 0.826 33 A HN 0.297 nan 8.150 nan 0.000 0.444 34 V N -0.003 119.921 119.914 0.017 0.000 2.295 34 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 34 V C 2.680 178.786 176.094 0.020 0.000 1.049 34 V CA 2.433 64.749 62.300 0.027 0.000 1.024 34 V CB -0.845 31.014 31.823 0.061 0.000 0.648 34 V HN 0.702 nan 8.190 nan 0.000 0.447 35 R N 0.127 120.648 120.500 0.034 0.000 2.073 35 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 35 R C 2.285 178.535 176.300 -0.084 0.000 1.134 35 R CA 1.973 58.092 56.100 0.031 0.000 0.952 35 R CB -0.279 30.010 30.300 -0.017 0.000 0.850 35 R HN 0.600 nan 8.270 nan 0.000 0.433 36 E N 0.238 120.396 120.200 -0.070 0.000 2.077 36 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 36 E C 2.078 178.609 176.600 -0.114 0.000 0.989 36 E CA 1.437 57.785 56.400 -0.087 0.000 0.800 36 E CB -0.079 29.588 29.700 -0.054 0.000 0.746 36 E HN 0.367 nan 8.360 nan 0.000 0.452 37 L N 0.471 121.637 121.223 -0.096 0.000 2.046 37 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 37 L C 2.594 179.367 176.870 -0.163 0.000 1.077 37 L CA 1.052 55.832 54.840 -0.099 0.000 0.747 37 L CB -0.452 41.570 42.059 -0.062 0.000 0.896 37 L HN 0.145 nan 8.230 nan 0.000 0.432 38 A N 0.276 122.956 122.820 -0.233 0.000 1.883 38 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 38 A C 2.206 179.445 177.584 -0.576 0.000 1.186 38 A CA 1.683 53.471 52.037 -0.415 0.000 0.624 38 A CB -0.689 17.968 19.000 -0.572 0.000 0.822 38 A HN 0.363 nan 8.150 nan 0.000 0.444 39 I N -0.708 119.514 120.570 -0.581 0.000 2.202 39 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 39 I C 2.513 178.496 176.117 -0.223 0.000 1.091 39 I CA 1.608 62.656 61.300 -0.421 0.000 1.368 39 I CB -0.518 37.327 38.000 -0.258 0.000 1.058 39 I HN 0.419 nan 8.210 nan 0.000 0.410 40 E N 0.797 120.895 120.200 -0.170 0.000 2.085 40 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 40 E C 1.723 178.264 176.600 -0.098 0.000 0.994 40 E CA 0.999 57.334 56.400 -0.107 0.000 0.801 40 E CB 0.066 29.715 29.700 -0.085 0.000 0.743 40 E HN 0.260 nan 8.360 nan 0.000 0.453 41 K N -0.515 119.813 120.400 -0.119 0.000 2.487 41 K HA 0.044 4.364 4.320 -0.000 0.000 0.192 41 K C 0.937 177.483 176.600 -0.089 0.000 1.027 41 K CA 0.720 56.952 56.287 -0.091 0.000 1.054 41 K CB 0.502 32.950 32.500 -0.086 0.000 0.824 41 K HN 0.283 nan 8.250 nan 0.000 0.510 42 G N 1.898 110.627 108.800 -0.118 0.000 2.198 42 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 42 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 42 G C 0.752 175.608 174.900 -0.075 0.000 1.025 42 G CA 0.407 45.455 45.100 -0.087 0.000 0.769 42 G HN 0.317 nan 8.290 nan 0.000 0.507 43 L N -1.722 119.417 121.223 -0.141 0.000 2.109 43 L HA 0.305 4.645 4.340 -0.000 0.000 0.207 43 L C 1.380 178.293 176.870 0.072 0.000 1.086 43 L CA 1.445 56.252 54.840 -0.054 0.000 0.760 43 L CB -0.316 41.695 42.059 -0.080 0.000 0.910 43 L HN 0.595 nan 8.230 nan 0.000 0.437 44 F N -2.437 117.525 119.950 0.019 0.000 2.668 44 F HA 0.580 5.107 4.527 -0.000 0.000 0.309 44 F C -0.252 175.570 175.800 0.037 0.000 1.117 44 F CA -1.721 56.298 58.000 0.032 0.000 0.951 44 F CB 0.641 39.662 39.000 0.035 0.000 1.323 44 F HN -0.171 nan 8.300 nan 0.000 0.451 45 S N 0.942 116.864 115.700 0.371 0.000 2.672 45 S HA 0.682 5.152 4.470 -0.000 0.000 0.276 45 S C 0.936 175.737 174.600 0.335 0.000 1.207 45 S CA -0.265 58.077 58.200 0.237 0.000 1.002 45 S CB 1.376 64.668 63.200 0.153 0.000 0.998 45 S HN 1.393 nan 8.310 nan 0.000 0.542 46 A N 0.429 123.365 122.820 0.194 0.000 1.972 46 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 46 A C 2.078 179.781 177.584 0.198 0.000 1.169 46 A CA 1.710 53.860 52.037 0.188 0.000 0.635 46 A CB -1.060 17.996 19.000 0.094 0.000 0.810 46 A HN 1.005 nan 8.150 nan 0.000 0.446 47 E N -0.197 120.096 120.200 0.156 0.000 2.106 47 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 47 E C 1.157 177.844 176.600 0.145 0.000 0.984 47 E CA 1.194 57.669 56.400 0.125 0.000 0.806 47 E CB -0.138 29.616 29.700 0.090 0.000 0.750 47 E HN 0.540 nan 8.360 nan 0.000 0.458 48 D N 0.046 120.555 120.400 0.181 0.000 2.104 48 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 48 D C 1.873 178.256 176.300 0.138 0.000 0.994 48 D CA 1.062 55.156 54.000 0.157 0.000 0.830 48 D CB -0.541 40.363 40.800 0.173 0.000 0.959 48 D HN 0.350 nan 8.370 nan 0.000 0.452 49 H N 1.145 120.247 119.070 0.052 0.000 2.353 49 H HA 0.005 4.561 4.556 -0.000 0.000 0.300 49 H C 2.137 177.514 175.328 0.082 0.000 1.090 49 H CA 1.251 57.301 56.048 0.003 0.000 1.327 49 H CB 0.315 30.114 29.762 0.061 0.000 1.383 49 H HN 0.068 nan 8.280 nan 0.000 0.508 50 R N -0.218 120.402 120.500 0.199 0.000 2.075 50 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 50 R C 2.560 178.899 176.300 0.064 0.000 1.126 50 R CA 1.156 57.329 56.100 0.122 0.000 0.963 50 R CB -0.156 30.207 30.300 0.104 0.000 0.858 50 R HN 0.125 nan 8.270 nan 0.000 0.435 51 V N 0.236 120.192 119.914 0.070 0.000 2.407 51 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 51 V C 1.958 178.053 176.094 0.003 0.000 1.055 51 V CA 1.403 63.720 62.300 0.027 0.000 1.049 51 V CB -0.525 31.315 31.823 0.027 0.000 0.662 51 V HN 0.536 nan 8.190 nan 0.000 0.455 52 W N 1.067 122.309 121.300 -0.096 0.000 2.418 52 W HA -0.096 4.564 4.660 -0.000 0.000 0.292 52 W C 2.348 178.824 176.519 -0.071 0.000 1.213 52 W CA 1.519 58.805 57.345 -0.099 0.000 1.283 52 W CB -0.074 29.254 29.460 -0.220 0.000 1.119 52 W HN 0.260 nan 8.180 nan 0.000 0.542 53 K N -0.097 120.329 120.400 0.042 0.000 2.097 53 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 53 K C 1.444 178.028 176.600 -0.026 0.000 1.050 53 K CA 1.644 57.929 56.287 -0.003 0.000 0.938 53 K CB -0.328 32.162 32.500 -0.016 0.000 0.718 53 K HN -0.070 nan 8.250 nan 0.000 0.442 54 D N 0.288 120.674 120.400 -0.024 0.000 2.097 54 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 54 D C 1.775 178.056 176.300 -0.032 0.000 0.989 54 D CA 1.120 55.113 54.000 -0.012 0.000 0.827 54 D CB -0.378 40.415 40.800 -0.011 0.000 0.966 54 D HN 0.159 nan 8.370 nan 0.000 0.456 55 Y N 1.923 122.065 120.300 -0.262 0.000 2.128 55 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 55 Y C 2.249 177.956 175.900 -0.322 0.000 1.154 55 Y CA 1.019 58.891 58.100 -0.381 0.000 1.149 55 Y CB -0.603 37.434 38.460 -0.706 0.000 0.976 55 Y HN -0.203 nan 8.280 nan 0.000 0.505 56 V N 0.129 119.777 119.914 -0.442 0.000 2.392 56 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 56 V C 2.241 178.180 176.094 -0.259 0.000 1.059 56 V CA 2.436 64.505 62.300 -0.385 0.000 1.051 56 V CB -0.998 30.750 31.823 -0.125 0.000 0.658 56 V HN 0.536 nan 8.190 nan 0.000 0.455 57 H N 0.843 119.771 119.070 -0.238 0.000 2.491 57 H HA -0.111 4.445 4.556 -0.000 0.000 0.290 57 H C 2.276 177.489 175.328 -0.192 0.000 1.050 57 H CA 1.814 57.759 56.048 -0.172 0.000 1.309 57 H CB -0.067 29.627 29.762 -0.114 0.000 1.392 57 H HN 0.604 nan 8.280 nan 0.000 0.554 58 T N -2.068 112.313 114.554 -0.288 0.000 3.100 58 T HA 0.134 4.484 4.350 -0.000 0.000 0.253 58 T C 0.808 175.298 174.700 -0.350 0.000 1.118 58 T CA -0.204 61.710 62.100 -0.309 0.000 1.058 58 T CB -0.191 68.542 68.868 -0.225 0.000 0.953 58 T HN 0.093 nan 8.240 nan 0.000 0.515 59 L N 1.351 122.322 121.223 -0.420 0.000 2.436 59 L HA 0.674 5.014 4.340 -0.000 0.000 0.265 59 L C 0.948 177.665 176.870 -0.256 0.000 1.168 59 L CA -0.180 54.433 54.840 -0.377 0.000 0.815 59 L CB 0.788 42.578 42.059 -0.448 0.000 1.109 59 L HN 0.484 nan 8.230 nan 0.000 0.462 60 G N 1.241 109.923 108.800 -0.198 0.000 2.349 60 G HA2 0.275 4.235 3.960 -0.000 0.000 0.294 60 G HA3 0.275 4.235 3.960 -0.000 0.000 0.294 60 G C -2.768 172.071 174.900 -0.101 0.000 1.380 60 G CA -0.355 44.664 45.100 -0.135 0.000 0.811 60 G HN 0.343 nan 8.290 nan 0.000 0.519 61 P HA 0.108 nan 4.420 nan 0.000 0.245 61 P C 1.851 179.120 177.300 -0.052 0.000 1.206 61 P CA 0.124 63.193 63.100 -0.051 0.000 0.781 61 P CB 0.401 32.088 31.700 -0.022 0.000 0.994 62 L N 0.171 121.359 121.223 -0.059 0.000 2.012 62 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 62 L C -0.242 176.598 176.870 -0.049 0.000 1.073 62 L CA 2.191 57.001 54.840 -0.051 0.000 0.748 62 L CB -2.514 39.510 42.059 -0.057 0.000 0.891 62 L HN 0.072 nan 8.230 nan 0.000 0.431 63 P HA -0.138 nan 4.420 nan 0.000 0.216 63 P C 1.495 178.782 177.300 -0.023 0.000 1.153 63 P CA 1.680 64.757 63.100 -0.039 0.000 0.848 63 P CB 0.007 31.677 31.700 -0.050 0.000 0.787 64 A N 0.010 122.810 122.820 -0.032 0.000 1.933 64 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 64 A C 2.298 179.844 177.584 -0.063 0.000 1.175 64 A CA 1.970 53.988 52.037 -0.032 0.000 0.628 64 A CB -1.582 17.391 19.000 -0.044 0.000 0.814 64 A HN 0.186 nan 8.150 nan 0.000 0.444 65 A N -0.127 122.654 122.820 -0.064 0.000 1.930 65 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 65 A C 2.237 179.758 177.584 -0.104 0.000 1.175 65 A CA 1.317 53.302 52.037 -0.087 0.000 0.627 65 A CB -0.423 18.550 19.000 -0.046 0.000 0.815 65 A HN 0.523 nan 8.150 nan 0.000 0.443 66 R N -0.788 119.676 120.500 -0.060 0.000 2.092 66 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 66 R C 2.192 178.472 176.300 -0.033 0.000 1.119 66 R CA 1.225 57.298 56.100 -0.046 0.000 0.970 66 R CB -0.708 29.574 30.300 -0.030 0.000 0.864 66 R HN 0.609 nan 8.270 nan 0.000 0.440 67 L N 1.049 122.270 121.223 -0.004 0.000 2.046 67 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 67 L C 2.163 179.029 176.870 -0.008 0.000 1.077 67 L CA 1.227 56.123 54.840 0.094 0.000 0.747 67 L CB -0.136 41.967 42.059 0.073 0.000 0.896 67 L HN -0.099 nan 8.230 nan 0.000 0.432 68 V N 0.320 120.111 119.914 -0.205 0.000 2.295 68 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 68 V C 2.861 178.536 176.094 -0.699 0.000 1.049 68 V CA 1.705 63.699 62.300 -0.509 0.000 1.024 68 V CB -1.134 30.298 31.823 -0.652 0.000 0.648 68 V HN 0.616 nan 8.190 nan 0.000 0.447 69 A N -0.108 122.439 122.820 -0.455 0.000 1.883 69 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 69 A C 2.283 179.877 177.584 0.017 0.000 1.186 69 A CA 2.168 54.095 52.037 -0.184 0.000 0.624 69 A CB -0.481 18.506 19.000 -0.022 0.000 0.822 69 A HN 0.560 nan 8.150 nan 0.000 0.444 70 K N -0.366 120.047 120.400 0.021 0.000 2.097 70 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 70 K C 2.293 179.039 176.600 0.244 0.000 1.049 70 K CA 1.077 57.407 56.287 0.071 0.000 0.933 70 K CB -0.324 32.118 32.500 -0.097 0.000 0.717 70 K HN 0.454 nan 8.250 nan 0.000 0.442 71 A N 0.967 123.949 122.820 0.270 0.000 1.902 71 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 71 A C 1.676 179.411 177.584 0.252 0.000 1.181 71 A CA 1.082 53.256 52.037 0.228 0.000 0.623 71 A CB -0.722 18.276 19.000 -0.004 0.000 0.818 71 A HN 0.369 nan 8.150 nan 0.000 0.443 72 W N -0.033 121.326 121.300 0.099 0.000 2.363 72 W HA -0.019 4.641 4.660 -0.000 0.000 0.296 72 W C 1.750 178.307 176.519 0.062 0.000 1.212 72 W CA 0.696 58.078 57.345 0.062 0.000 1.260 72 W CB -0.969 28.521 29.460 0.049 0.000 1.131 72 W HN 0.255 nan 8.180 nan 0.000 0.530 73 L N -0.506 120.901 121.223 0.306 0.000 2.591 73 L HA 0.082 4.422 4.340 -0.000 0.000 0.228 73 L C 0.064 177.020 176.870 0.145 0.000 1.133 73 L CA 0.616 55.572 54.840 0.193 0.000 0.880 73 L CB -0.225 41.930 42.059 0.160 0.000 1.033 73 L HN -0.277 nan 8.230 nan 0.000 0.450 74 D N -0.742 119.761 120.400 0.170 0.000 2.375 74 D HA 0.196 4.836 4.640 -0.000 0.000 0.241 74 D C -2.104 174.294 176.300 0.163 0.000 1.361 74 D CA -1.666 52.423 54.000 0.148 0.000 0.995 74 D CB 1.965 42.851 40.800 0.143 0.000 1.312 74 D HN -0.261 nan 8.370 nan 0.000 0.576 75 P HA -0.134 nan 4.420 nan 0.000 0.217 75 P C 1.048 178.398 177.300 0.083 0.000 1.148 75 P CA 0.994 64.150 63.100 0.093 0.000 0.828 75 P CB 0.554 32.294 31.700 0.068 0.000 0.783 76 E N -1.766 118.491 120.200 0.095 0.000 2.107 76 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 76 E C 1.972 178.640 176.600 0.113 0.000 0.982 76 E CA 1.032 57.483 56.400 0.085 0.000 0.809 76 E CB -1.110 28.638 29.700 0.081 0.000 0.756 76 E HN 0.369 nan 8.360 nan 0.000 0.459 77 Y N 2.185 122.496 120.300 0.019 0.000 2.242 77 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 77 Y C 2.335 178.240 175.900 0.008 0.000 1.137 77 Y CA 1.702 59.809 58.100 0.011 0.000 1.181 77 Y CB -0.039 38.428 38.460 0.011 0.000 0.989 77 Y HN -0.076 nan 8.280 nan 0.000 0.527 78 K N 0.501 120.889 120.400 -0.021 0.000 2.063 78 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 78 K C 2.040 178.569 176.600 -0.119 0.000 1.048 78 K CA 1.845 58.073 56.287 -0.099 0.000 0.928 78 K CB -0.110 32.409 32.500 0.032 0.000 0.713 78 K HN 0.284 nan 8.250 nan 0.000 0.442 79 K N 0.440 120.807 120.400 -0.055 0.000 2.063 79 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 79 K C 2.123 178.671 176.600 -0.088 0.000 1.048 79 K CA 1.283 57.541 56.287 -0.049 0.000 0.928 79 K CB -0.220 32.272 32.500 -0.013 0.000 0.713 79 K HN 0.112 nan 8.250 nan 0.000 0.442 80 L N 1.235 122.387 121.223 -0.118 0.000 2.046 80 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 80 L C 2.113 178.854 176.870 -0.217 0.000 1.077 80 L CA 1.676 56.434 54.840 -0.137 0.000 0.747 80 L CB -0.525 41.473 42.059 -0.101 0.000 0.896 80 L HN 0.203 nan 8.230 nan 0.000 0.432 81 C N -0.340 118.745 119.300 -0.358 0.000 2.413 81 C HA -0.173 4.287 4.460 -0.000 0.000 0.276 81 C C 2.715 177.587 174.990 -0.196 0.000 1.236 81 C CA 1.105 59.922 59.018 -0.335 0.000 1.735 81 C CB -0.959 26.538 27.740 -0.404 0.000 2.031 81 C HN 0.584 nan 8.230 nan 0.000 0.474 82 I N 0.608 121.087 120.570 -0.151 0.000 2.286 82 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 82 I C 2.601 178.669 176.117 -0.082 0.000 1.115 82 I CA 1.665 62.905 61.300 -0.099 0.000 1.392 82 I CB -0.406 37.555 38.000 -0.065 0.000 1.065 82 I HN 0.339 nan 8.210 nan 0.000 0.418 83 E N 0.443 120.594 120.200 -0.083 0.000 2.140 83 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 83 E C 0.396 176.951 176.600 -0.076 0.000 0.973 83 E CA 0.809 57.170 56.400 -0.065 0.000 0.829 83 E CB 0.351 30.022 29.700 -0.049 0.000 0.781 83 E HN 0.150 nan 8.360 nan 0.000 0.466 84 D N -0.729 119.614 120.400 -0.095 0.000 2.429 84 D HA 0.224 4.864 4.640 -0.000 0.000 0.255 84 D C 0.784 177.005 176.300 -0.132 0.000 1.257 84 D CA 0.150 54.090 54.000 -0.100 0.000 0.890 84 D CB 0.549 41.307 40.800 -0.069 0.000 1.267 84 D HN 0.182 nan 8.370 nan 0.000 0.521 85 G N 0.878 109.576 108.800 -0.169 0.000 2.442 85 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 85 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 85 G C 1.580 176.346 174.900 -0.223 0.000 1.141 85 G CA 1.025 46.000 45.100 -0.208 0.000 0.763 85 G HN 0.417 nan 8.290 nan 0.000 0.554 86 V N 0.738 120.495 119.914 -0.261 0.000 2.287 86 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 86 V C 2.672 178.740 176.094 -0.044 0.000 1.053 86 V CA 2.351 64.514 62.300 -0.228 0.000 1.027 86 V CB -0.378 31.335 31.823 -0.184 0.000 0.646 86 V HN 0.450 nan 8.190 nan 0.000 0.447 87 E N 0.741 120.921 120.200 -0.035 0.000 2.072 87 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 87 E C 2.144 178.780 176.600 0.060 0.000 0.985 87 E CA 1.623 58.034 56.400 0.019 0.000 0.801 87 E CB -0.566 29.138 29.700 0.006 0.000 0.750 87 E HN 0.492 nan 8.360 nan 0.000 0.452 88 A N -0.053 122.779 122.820 0.021 0.000 1.940 88 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 88 A C 2.419 180.115 177.584 0.186 0.000 1.176 88 A CA 1.923 54.004 52.037 0.074 0.000 0.631 88 A CB -1.012 17.867 19.000 -0.202 0.000 0.814 88 A HN 0.319 nan 8.150 nan 0.000 0.446 89 S N -0.505 115.273 115.700 0.131 0.000 2.419 89 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 89 S C 1.901 176.616 174.600 0.191 0.000 1.016 89 S CA 1.708 60.035 58.200 0.211 0.000 0.974 89 S CB -0.351 63.067 63.200 0.364 0.000 0.786 89 S HN 0.635 nan 8.310 nan 0.000 0.492 90 K N 0.835 121.331 120.400 0.161 0.000 2.147 90 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 90 K C 2.280 178.929 176.600 0.081 0.000 1.049 90 K CA 1.127 57.481 56.287 0.112 0.000 0.936 90 K CB -0.345 32.210 32.500 0.092 0.000 0.722 90 K HN 0.428 nan 8.250 nan 0.000 0.446 91 A N 1.209 124.092 122.820 0.105 0.000 2.070 91 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 91 A C 1.908 179.488 177.584 -0.007 0.000 1.159 91 A CA 1.515 53.564 52.037 0.020 0.000 0.656 91 A CB -0.398 18.570 19.000 -0.054 0.000 0.800 91 A HN 0.207 nan 8.150 nan 0.000 0.453 92 V N -4.444 115.498 119.914 0.045 0.000 3.177 92 V HA 0.597 4.717 4.120 -0.000 0.000 0.342 92 V C 1.066 177.163 176.094 0.006 0.000 1.379 92 V CA 0.262 62.572 62.300 0.017 0.000 1.191 92 V CB -0.886 30.960 31.823 0.038 0.000 1.167 92 V HN 1.324 nan 8.190 nan 0.000 0.471 93 G N 0.256 109.062 108.800 0.009 0.000 2.153 93 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.252 93 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.252 93 G C 0.041 174.935 174.900 -0.009 0.000 0.994 93 G CA 0.234 45.331 45.100 -0.005 0.000 0.698 93 G HN 1.017 nan 8.290 nan 0.000 0.521 94 V N 1.515 121.439 119.914 0.017 0.000 2.284 94 V HA 0.378 4.498 4.120 -0.000 0.000 0.274 94 V C 0.086 176.220 176.094 0.066 0.000 1.023 94 V CA -1.179 61.111 62.300 -0.016 0.000 0.808 94 V CB 1.445 33.233 31.823 -0.058 0.000 1.035 94 V HN 0.393 nan 8.190 nan 0.000 0.445 95 N N 3.548 122.268 118.700 0.033 0.000 2.437 95 N HA 0.106 4.846 4.740 -0.000 0.000 0.243 95 N C 0.585 176.150 175.510 0.092 0.000 1.041 95 N CA -0.327 52.787 53.050 0.106 0.000 0.940 95 N CB 0.941 39.459 38.487 0.052 0.000 1.133 95 N HN 0.613 nan 8.380 nan 0.000 0.506 96 W N 2.924 124.224 121.300 0.000 0.000 2.387 96 W HA -0.111 4.549 4.660 0.000 0.000 0.272 96 W C 1.869 178.389 176.519 0.001 0.000 1.224 96 W CA 0.388 57.737 57.345 0.006 0.000 1.210 96 W CB -0.094 29.376 29.460 0.017 0.000 1.125 96 W HN 0.410 nan 8.180 nan 0.000 0.572 97 V N -0.945 119.081 119.914 0.186 0.000 2.492 97 V HA -0.120 4.000 4.120 -0.000 0.000 0.241 97 V C 2.228 178.330 176.094 0.014 0.000 1.041 97 V CA 2.194 64.563 62.300 0.115 0.000 1.057 97 V CB -0.873 31.023 31.823 0.121 0.000 0.711 97 V HN 0.242 nan 8.190 nan 0.000 0.468 98 T N -4.062 110.487 114.554 -0.008 0.000 3.040 98 T HA 0.066 4.416 4.350 -0.000 0.000 0.250 98 T C 1.769 176.390 174.700 -0.131 0.000 1.058 98 T CA 0.880 62.943 62.100 -0.063 0.000 0.988 98 T CB 0.378 69.230 68.868 -0.027 0.000 0.993 98 T HN 0.233 nan 8.240 nan 0.000 0.519 99 S N 2.543 118.156 115.700 -0.146 0.000 2.387 99 S HA 0.145 4.615 4.470 -0.000 0.000 0.226 99 S C -1.626 172.718 174.600 -0.426 0.000 1.026 99 S CA 0.175 58.261 58.200 -0.189 0.000 0.972 99 S CB -0.784 62.345 63.200 -0.119 0.000 0.814 99 S HN 0.479 nan 8.310 nan 0.000 0.477 100 P HA 0.168 nan 4.420 nan 0.000 0.272 100 P C -2.137 174.677 177.300 -0.810 0.000 1.230 100 P CA -1.203 61.221 63.100 -1.127 0.000 0.788 100 P CB 0.178 31.436 31.700 -0.736 0.000 0.949 101 P HA -0.146 nan 4.420 nan 0.000 0.225 101 P C 1.249 178.371 177.300 -0.296 0.000 1.148 101 P CA 1.446 64.257 63.100 -0.481 0.000 0.779 101 P CB -0.377 31.069 31.700 -0.424 0.000 0.780 102 T N -5.164 109.159 114.554 -0.386 0.000 2.942 102 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 102 T C 1.052 175.488 174.700 -0.440 0.000 1.062 102 T CA 0.555 62.318 62.100 -0.562 0.000 1.139 102 T CB -0.614 67.425 68.868 -1.381 0.000 0.883 102 T HN -0.065 nan 8.240 nan 0.000 0.468 103 Q N -0.202 119.403 119.800 -0.325 0.000 2.466 103 Q HA -0.156 4.184 4.340 -0.000 0.000 0.248 103 Q C 0.060 176.089 176.000 0.047 0.000 0.791 103 Q CA 1.399 57.138 55.803 -0.106 0.000 1.225 103 Q CB -2.552 26.178 28.738 -0.013 0.000 1.418 103 Q HN 0.935 nan 8.270 nan 0.000 0.662 104 F N -3.032 116.930 119.950 0.020 0.000 2.875 104 F HA 0.589 5.116 4.527 -0.000 0.000 0.334 104 F C 0.817 176.661 175.800 0.074 0.000 1.228 104 F CA 0.139 58.168 58.000 0.050 0.000 1.094 104 F CB 0.355 39.387 39.000 0.053 0.000 1.239 104 F HN 0.251 nan 8.300 nan 0.000 0.509 105 G N 1.498 110.285 108.800 -0.021 0.000 2.758 105 G HA2 0.108 4.068 3.960 -0.000 0.000 0.686 105 G HA3 0.108 4.068 3.960 -0.000 0.000 0.686 105 G C -0.226 174.638 174.900 -0.059 0.000 1.389 105 G CA -0.521 44.596 45.100 0.029 0.000 0.845 105 G HN 1.051 nan 8.290 nan 0.000 0.572 106 T N -0.150 114.407 114.554 0.004 0.000 2.926 106 T HA 0.497 4.847 4.350 -0.000 0.000 0.307 106 T C -0.791 173.939 174.700 0.049 0.000 1.059 106 T CA -0.245 61.924 62.100 0.114 0.000 1.122 106 T CB 1.489 70.475 68.868 0.197 0.000 0.972 106 T HN 0.335 nan 8.240 nan 0.000 0.545 107 P HA -0.038 nan 4.420 nan 0.000 0.216 107 P C 1.508 178.615 177.300 -0.322 0.000 1.150 107 P CA 0.886 63.979 63.100 -0.011 0.000 0.837 107 P CB 0.061 31.739 31.700 -0.035 0.000 0.786 108 S N -1.318 114.208 115.700 -0.289 0.000 2.486 108 S HA -0.001 4.469 4.470 -0.000 0.000 0.220 108 S C 1.214 175.550 174.600 -0.439 0.000 1.011 108 S CA 0.701 58.675 58.200 -0.376 0.000 0.921 108 S CB -0.354 62.771 63.200 -0.125 0.000 0.785 108 S HN 0.224 nan 8.310 nan 0.000 0.517 109 D N -0.130 120.128 120.400 -0.237 0.000 2.346 109 D HA 0.179 4.819 4.640 -0.000 0.000 0.206 109 D C -0.179 176.247 176.300 0.210 0.000 1.001 109 D CA 0.220 54.245 54.000 0.041 0.000 0.871 109 D CB 0.091 40.973 40.800 0.136 0.000 0.943 109 D HN 0.248 nan 8.370 nan 0.000 0.518 110 Y N -0.545 119.906 120.300 0.252 0.000 2.658 110 Y HA -0.341 4.209 4.550 0.000 0.000 0.455 110 Y C 0.766 176.865 175.900 0.331 0.000 1.562 110 Y CA -0.618 57.623 58.100 0.234 0.000 1.748 110 Y CB -0.997 37.545 38.460 0.138 0.000 1.846 110 Y HN 0.055 nan 8.280 nan 0.000 0.407 111 C N 0.960 120.505 119.300 0.408 0.000 2.814 111 C HA 0.456 4.916 4.460 -0.000 0.000 0.242 111 C C 0.284 175.270 174.990 -0.005 0.000 1.704 111 C CA -0.397 58.789 59.018 0.280 0.000 1.608 111 C CB -1.197 26.696 27.740 0.255 0.000 2.939 111 C HN 0.566 nan 8.230 nan 0.000 0.512 112 N N 1.570 120.175 118.700 -0.159 0.000 2.752 112 N HA 0.359 5.099 4.740 -0.000 0.000 0.260 112 N C -0.880 174.326 175.510 -0.508 0.000 1.562 112 N CA -0.243 52.633 53.050 -0.291 0.000 0.788 112 N CB 0.288 38.669 38.487 -0.176 0.000 1.192 112 N HN 0.422 nan 8.380 nan 0.000 0.503 113 L N 1.165 121.864 121.223 -0.874 0.000 2.380 113 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 113 L C -0.330 176.250 176.870 -0.484 0.000 1.138 113 L CA 0.293 54.592 54.840 -0.901 0.000 0.832 113 L CB 0.361 41.583 42.059 -1.395 0.000 1.124 113 L HN 0.283 nan 8.230 nan 0.000 0.454 114 R N 3.777 124.080 120.500 -0.329 0.000 2.599 114 R HA 0.629 4.969 4.340 -0.000 0.000 0.295 114 R C -1.496 174.777 176.300 -0.045 0.000 0.963 114 R CA -0.968 55.046 56.100 -0.144 0.000 0.883 114 R CB 2.170 32.456 30.300 -0.025 0.000 1.171 114 R HN 0.499 nan 8.270 nan 0.000 0.450 115 V N 5.234 125.100 119.914 -0.080 0.000 2.370 115 V HA 0.325 4.445 4.120 -0.000 0.000 0.279 115 V C 0.041 176.055 176.094 -0.132 0.000 1.029 115 V CA -0.669 61.575 62.300 -0.094 0.000 0.870 115 V CB 1.438 33.183 31.823 -0.129 0.000 0.984 115 V HN 0.541 nan 8.190 nan 0.000 0.451 116 L N 4.881 125.971 121.223 -0.221 0.000 2.261 116 L HA 0.624 4.964 4.340 -0.000 0.000 0.289 116 L C 0.614 177.241 176.870 -0.406 0.000 1.059 116 L CA -0.292 54.229 54.840 -0.531 0.000 0.816 116 L CB 1.178 42.638 42.059 -0.997 0.000 1.191 116 L HN 0.718 nan 8.230 nan 0.000 0.431 117 A N 3.051 125.761 122.820 -0.184 0.000 2.279 117 A HA 0.356 4.676 4.320 -0.000 0.000 0.306 117 A C -0.251 177.473 177.584 0.233 0.000 1.300 117 A CA -0.677 51.380 52.037 0.033 0.000 0.925 117 A CB 0.017 19.039 19.000 0.036 0.000 1.152 117 A HN 0.618 nan 8.150 nan 0.000 0.544 118 D N 1.324 121.874 120.400 0.250 0.000 2.361 118 D HA 0.471 5.111 4.640 -0.000 0.000 0.239 118 D C 0.784 177.163 176.300 0.132 0.000 1.200 118 D CA 0.920 55.055 54.000 0.225 0.000 0.915 118 D CB 1.100 42.009 40.800 0.182 0.000 1.170 118 D HN 0.690 nan 8.370 nan 0.000 0.444 119 S N -1.217 114.523 115.700 0.067 0.000 2.688 119 S HA 0.481 4.951 4.470 -0.000 0.000 0.275 119 S C -2.544 172.061 174.600 0.007 0.000 1.175 119 S CA -0.976 57.247 58.200 0.037 0.000 0.818 119 S CB 1.490 64.709 63.200 0.030 0.000 1.157 119 S HN 0.016 nan 8.310 nan 0.000 0.482 120 P HA 0.054 nan 4.420 nan 0.000 0.228 120 P C 0.905 178.193 177.300 -0.020 0.000 1.151 120 P CA 1.501 64.592 63.100 -0.016 0.000 0.770 120 P CB -0.124 31.564 31.700 -0.020 0.000 0.786 121 T N -5.392 109.149 114.554 -0.022 0.000 3.091 121 T HA 0.405 4.755 4.350 -0.000 0.000 0.277 121 T C -0.078 174.590 174.700 -0.053 0.000 0.996 121 T CA -0.327 61.754 62.100 -0.032 0.000 0.897 121 T CB -0.196 68.656 68.868 -0.026 0.000 1.109 121 T HN -0.119 nan 8.240 nan 0.000 0.534 122 L N 0.512 121.696 121.223 -0.064 0.000 2.493 122 L HA 0.757 5.097 4.340 -0.000 0.000 0.265 122 L C -1.787 174.987 176.870 -0.159 0.000 0.954 122 L CA -0.589 54.167 54.840 -0.139 0.000 0.844 122 L CB 2.245 44.216 42.059 -0.148 0.000 1.302 122 L HN -0.060 nan 8.230 nan 0.000 0.405 123 K N 3.138 123.401 120.400 -0.229 0.000 2.507 123 K HA 0.458 4.778 4.320 -0.000 0.000 0.251 123 K C -1.545 174.925 176.600 -0.216 0.000 0.943 123 K CA -0.575 55.629 56.287 -0.138 0.000 0.794 123 K CB 1.130 33.605 32.500 -0.042 0.000 1.188 123 K HN 0.869 nan 8.250 nan 0.000 0.428 124 H N 0.095 119.159 119.070 -0.010 0.000 2.502 124 H HA 0.583 5.139 4.556 0.000 0.000 0.338 124 H C -0.679 174.646 175.328 -0.005 0.000 1.155 124 H CA -0.692 55.338 56.048 -0.030 0.000 1.237 124 H CB 2.132 31.856 29.762 -0.063 0.000 1.534 124 H HN 0.164 nan 8.280 nan 0.000 0.523 125 V N 2.995 122.983 119.914 0.124 0.000 2.808 125 V HA 0.463 4.583 4.120 -0.000 0.000 0.308 125 V C -1.287 174.880 176.094 0.121 0.000 1.099 125 V CA -0.615 61.756 62.300 0.118 0.000 0.920 125 V CB 1.886 33.764 31.823 0.092 0.000 1.014 125 V HN 0.584 nan 8.190 nan 0.000 0.425 126 V N 6.383 126.421 119.914 0.207 0.000 2.630 126 V HA 0.873 4.993 4.120 -0.000 0.000 0.305 126 V C -0.136 176.206 176.094 0.415 0.000 1.046 126 V CA -0.339 62.115 62.300 0.257 0.000 0.934 126 V CB 1.694 33.695 31.823 0.296 0.000 1.003 126 V HN 0.903 nan 8.190 nan 0.000 0.451 127 V N 2.963 123.050 119.914 0.288 0.000 3.258 127 V HA 0.611 4.731 4.120 -0.000 0.000 0.299 127 V C -1.676 174.482 176.094 0.107 0.000 1.376 127 V CA -0.473 61.902 62.300 0.125 0.000 1.063 127 V CB 2.351 34.079 31.823 -0.158 0.000 1.103 127 V HN 1.099 nan 8.190 nan 0.000 0.451 128 C N 3.371 122.654 119.300 -0.029 0.000 2.653 128 C HA 0.507 4.967 4.460 -0.000 0.000 0.291 128 C C 1.704 176.690 174.990 -0.008 0.000 1.064 128 C CA 0.365 59.416 59.018 0.055 0.000 1.469 128 C CB -0.308 27.518 27.740 0.142 0.000 1.861 128 C HN 1.195 nan 8.230 nan 0.000 0.434 129 T N 1.650 116.201 114.554 -0.005 0.000 2.833 129 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 129 T C 1.522 176.231 174.700 0.015 0.000 1.054 129 T CA 1.367 63.461 62.100 -0.011 0.000 1.135 129 T CB -0.221 68.638 68.868 -0.015 0.000 0.869 129 T HN 0.711 nan 8.240 nan 0.000 0.466 130 L N 0.467 121.709 121.223 0.033 0.000 2.313 130 L HA 0.187 4.527 4.340 -0.000 0.000 0.214 130 L C 1.840 178.740 176.870 0.049 0.000 1.119 130 L CA 0.392 55.257 54.840 0.042 0.000 0.809 130 L CB -0.470 41.619 42.059 0.050 0.000 0.933 130 L HN 0.708 nan 8.230 nan 0.000 0.449 131 C N -4.436 114.897 119.300 0.055 0.000 3.303 131 C HA 0.266 4.726 4.460 -0.000 0.000 0.308 131 C C 0.628 175.659 174.990 0.069 0.000 5.454 131 C CA 0.046 59.101 59.018 0.062 0.000 1.461 131 C CB 0.824 28.609 27.740 0.075 0.000 6.187 131 C HN 0.132 nan 8.230 nan 0.000 0.424 132 S N -0.632 115.142 115.700 0.124 0.000 2.941 132 S HA 0.348 4.818 4.470 -0.000 0.000 0.248 132 S C -0.301 174.517 174.600 0.364 0.000 0.962 132 S CA -0.103 58.232 58.200 0.225 0.000 1.092 132 S CB -0.849 62.456 63.200 0.175 0.000 1.113 132 S HN 0.944 nan 8.310 nan 0.000 0.512 133 C N 2.462 121.948 119.300 0.310 0.000 2.465 133 C HA 0.352 4.811 4.460 -0.000 0.000 0.402 133 C C 0.058 175.325 174.990 0.460 0.000 1.448 133 C CA 0.501 59.709 59.018 0.316 0.000 1.589 133 C CB -1.777 26.116 27.740 0.255 0.000 2.535 133 C HN 0.700 nan 8.230 nan 0.000 0.600 134 Y N 4.635 125.030 120.300 0.158 0.000 2.544 134 Y HA 0.434 4.984 4.550 -0.000 0.000 0.342 134 Y C -2.273 173.684 175.900 0.094 0.000 1.062 134 Y CA -2.017 56.120 58.100 0.062 0.000 1.023 134 Y CB 2.081 40.492 38.460 -0.081 0.000 1.308 134 Y HN 0.481 nan 8.280 nan 0.000 0.457 135 P HA 0.161 nan 4.420 nan 0.000 0.225 135 P C 0.009 177.282 177.300 -0.046 0.000 1.768 135 P CA 0.299 63.473 63.100 0.123 0.000 0.943 135 P CB 0.004 31.773 31.700 0.115 0.000 1.936 136 R N 1.003 121.512 120.500 0.016 0.000 2.113 136 R HA -0.167 4.173 4.340 -0.000 0.000 0.244 136 R C -0.657 175.493 176.300 -0.251 0.000 1.142 136 R CA 1.974 58.054 56.100 -0.033 0.000 0.953 136 R CB -2.272 28.039 30.300 0.018 0.000 0.860 136 R HN 0.347 nan 8.270 nan 0.000 0.438 137 P HA -0.175 nan 4.420 nan 0.000 0.216 137 P C 1.223 178.218 177.300 -0.509 0.000 1.150 137 P CA 1.349 64.069 63.100 -0.633 0.000 0.843 137 P CB 0.060 31.010 31.700 -1.250 0.000 0.787 138 I N -2.437 117.895 120.570 -0.397 0.000 4.070 138 I HA 0.069 4.239 4.170 -0.000 0.000 0.328 138 I C 1.217 177.267 176.117 -0.111 0.000 1.298 138 I CA 0.284 61.492 61.300 -0.152 0.000 1.173 138 I CB 0.370 38.432 38.000 0.102 0.000 1.051 138 I HN -0.121 nan 8.210 nan 0.000 0.409 139 L N 0.124 121.263 121.223 -0.140 0.000 2.840 139 L HA 0.426 4.766 4.340 -0.000 0.000 0.249 139 L C 0.799 177.643 176.870 -0.043 0.000 1.119 139 L CA 1.151 55.917 54.840 -0.123 0.000 0.930 139 L CB -0.191 41.706 42.059 -0.270 0.000 1.295 139 L HN 0.371 nan 8.230 nan 0.000 0.534 140 G N 0.876 109.645 108.800 -0.050 0.000 2.548 140 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.208 140 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.208 140 G C -0.724 174.224 174.900 0.080 0.000 1.308 140 G CA -0.122 44.956 45.100 -0.037 0.000 0.924 140 G HN 0.266 nan 8.290 nan 0.000 0.540 141 Q N 0.425 120.200 119.800 -0.043 0.000 2.299 141 Q HA 0.597 4.937 4.340 -0.000 0.000 0.246 141 Q C 1.002 176.729 176.000 -0.455 0.000 0.935 141 Q CA 0.502 56.206 55.803 -0.165 0.000 0.887 141 Q CB 0.951 29.597 28.738 -0.154 0.000 1.223 141 Q HN 1.470 nan 8.270 nan 0.000 0.439 142 S N 3.529 118.705 115.700 -0.874 0.000 2.576 142 S HA 0.501 4.971 4.470 -0.000 0.000 0.276 142 S C -2.286 171.850 174.600 -0.773 0.000 1.339 142 S CA -1.142 56.193 58.200 -1.441 0.000 1.039 142 S CB 0.451 62.905 63.200 -1.244 0.000 0.902 142 S HN 0.514 nan 8.310 nan 0.000 0.516 143 P HA 0.269 nan 4.420 nan 0.000 0.272 143 P C 0.709 177.646 177.300 -0.605 0.000 1.223 143 P CA -0.378 62.282 63.100 -0.733 0.000 0.784 143 P CB 0.511 31.431 31.700 -1.299 0.000 0.923 144 E N 2.313 122.295 120.200 -0.363 0.000 2.058 144 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 144 E C 1.462 178.004 176.600 -0.097 0.000 0.997 144 E CA 1.714 58.017 56.400 -0.161 0.000 0.801 144 E CB -0.615 29.069 29.700 -0.026 0.000 0.746 144 E HN 0.608 nan 8.360 nan 0.000 0.450 145 W N -0.314 120.993 121.300 0.012 0.000 2.392 145 W HA -0.179 4.481 4.660 -0.000 0.000 0.279 145 W C 1.659 178.158 176.519 -0.033 0.000 1.225 145 W CA 0.575 57.926 57.345 0.009 0.000 1.233 145 W CB -1.294 28.176 29.460 0.017 0.000 1.122 145 W HN 0.144 nan 8.180 nan 0.000 0.561 146 Y N 2.750 122.664 120.300 -0.644 0.000 2.352 146 Y HA -0.097 4.453 4.550 0.000 0.000 0.292 146 Y C 2.513 178.377 175.900 -0.060 0.000 1.136 146 Y CA 2.189 59.967 58.100 -0.538 0.000 1.227 146 Y CB -0.336 37.628 38.460 -0.827 0.000 0.991 146 Y HN -0.169 nan 8.280 nan 0.000 0.545 147 R N 0.114 120.615 120.500 0.001 0.000 2.276 147 R HA 0.069 4.409 4.340 -0.000 0.000 0.196 147 R C 0.945 177.280 176.300 0.059 0.000 0.961 147 R CA 0.545 56.659 56.100 0.024 0.000 1.024 147 R CB -0.175 30.124 30.300 -0.002 0.000 0.940 147 R HN 0.238 nan 8.270 nan 0.000 0.480 148 S N 1.185 116.953 115.700 0.114 0.000 2.562 148 S HA 0.112 4.582 4.470 -0.000 0.000 0.281 148 S C -1.886 172.805 174.600 0.152 0.000 1.333 148 S CA -1.221 57.065 58.200 0.143 0.000 1.052 148 S CB 1.270 64.587 63.200 0.196 0.000 0.884 148 S HN -0.178 nan 8.310 nan 0.000 0.506 149 P HA -0.126 nan 4.420 nan 0.000 0.218 149 P C 1.579 178.953 177.300 0.123 0.000 1.148 149 P CA 0.873 64.031 63.100 0.097 0.000 0.822 149 P CB -0.022 31.723 31.700 0.076 0.000 0.784 150 N N -1.007 117.782 118.700 0.149 0.000 2.058 150 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 150 N C 1.804 177.450 175.510 0.227 0.000 1.037 150 N CA 1.440 54.589 53.050 0.165 0.000 0.848 150 N CB -0.791 37.789 38.487 0.155 0.000 1.021 150 N HN 0.060 nan 8.380 nan 0.000 0.422 151 Y N 1.736 122.129 120.300 0.154 0.000 2.181 151 Y HA -0.043 4.507 4.550 0.000 0.000 0.288 151 Y C 2.452 178.423 175.900 0.118 0.000 1.146 151 Y CA 1.576 59.791 58.100 0.192 0.000 1.164 151 Y CB -0.209 38.423 38.460 0.287 0.000 0.982 151 Y HN 0.051 nan 8.280 nan 0.000 0.515 152 R N -0.451 120.107 120.500 0.097 0.000 2.148 152 R HA -0.073 4.267 4.340 -0.000 0.000 0.227 152 R C 2.324 178.614 176.300 -0.016 0.000 1.103 152 R CA 1.295 57.380 56.100 -0.025 0.000 0.983 152 R CB -0.137 30.177 30.300 0.023 0.000 0.874 152 R HN 0.331 nan 8.270 nan 0.000 0.451 153 R N 0.102 120.633 120.500 0.051 0.000 2.066 153 R HA 0.024 4.364 4.340 -0.000 0.000 0.224 153 R C 2.183 178.560 176.300 0.128 0.000 1.122 153 R CA 1.134 57.285 56.100 0.086 0.000 0.974 153 R CB 0.064 30.442 30.300 0.131 0.000 0.871 153 R HN 0.133 nan 8.270 nan 0.000 0.435 154 R N 0.101 120.710 120.500 0.182 0.000 2.112 154 R HA 0.024 4.364 4.340 -0.000 0.000 0.216 154 R C 2.166 178.578 176.300 0.185 0.000 1.080 154 R CA 0.396 56.703 56.100 0.346 0.000 0.996 154 R CB -0.431 30.081 30.300 0.355 0.000 0.902 154 R HN 0.039 nan 8.270 nan 0.000 0.449 155 L N 1.672 122.873 121.223 -0.035 0.000 2.043 155 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 155 L C 2.205 179.017 176.870 -0.097 0.000 1.075 155 L CA 1.621 56.389 54.840 -0.119 0.000 0.752 155 L CB -0.293 41.499 42.059 -0.446 0.000 0.891 155 L HN 0.137 nan 8.230 nan 0.000 0.432 156 V N -2.699 117.136 119.914 -0.131 0.000 2.759 156 V HA -0.182 3.938 4.120 -0.000 0.000 0.256 156 V C 2.513 178.488 176.094 -0.197 0.000 1.080 156 V CA 1.977 64.195 62.300 -0.136 0.000 1.101 156 V CB -0.969 30.780 31.823 -0.124 0.000 0.698 156 V HN 0.580 nan 8.190 nan 0.000 0.477 157 R N -1.469 118.853 120.500 -0.296 0.000 2.167 157 R HA 0.133 4.473 4.340 -0.000 0.000 0.201 157 R C 0.856 176.759 176.300 -0.661 0.000 1.024 157 R CA 0.356 56.083 56.100 -0.623 0.000 1.053 157 R CB 0.356 29.970 30.300 -1.143 0.000 0.987 157 R HN 0.608 nan 8.270 nan 0.000 0.493 158 W N 1.957 123.248 121.300 -0.015 0.000 1.505 158 W HA 0.315 4.975 4.660 -0.000 0.000 0.300 158 W C -2.153 174.370 176.519 0.006 0.000 0.826 158 W CA -1.734 55.611 57.345 -0.001 0.000 2.485 158 W CB 1.183 30.647 29.460 0.007 0.000 2.163 158 W HN 0.076 nan 8.180 nan 0.000 0.518 159 P HA -0.224 nan 4.420 nan 0.000 0.215 159 P C 1.628 178.995 177.300 0.112 0.000 1.153 159 P CA 1.650 64.804 63.100 0.089 0.000 0.853 159 P CB 0.394 32.108 31.700 0.022 0.000 0.788 160 R N -0.006 120.557 120.500 0.105 0.000 2.081 160 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 160 R C 2.468 178.836 176.300 0.114 0.000 1.131 160 R CA 1.492 57.648 56.100 0.094 0.000 0.960 160 R CB -1.082 29.265 30.300 0.079 0.000 0.856 160 R HN 0.298 nan 8.270 nan 0.000 0.436 161 Q N 0.047 119.935 119.800 0.147 0.000 2.046 161 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 161 Q C 2.280 178.358 176.000 0.130 0.000 0.975 161 Q CA 1.078 56.952 55.803 0.119 0.000 0.836 161 Q CB -0.387 28.417 28.738 0.110 0.000 0.896 161 Q HN 0.065 nan 8.270 nan 0.000 0.428 162 V N 0.503 120.529 119.914 0.188 0.000 2.343 162 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 162 V C 2.088 178.388 176.094 0.343 0.000 1.051 162 V CA 1.458 63.909 62.300 0.252 0.000 1.036 162 V CB -0.553 31.451 31.823 0.303 0.000 0.654 162 V HN 0.332 nan 8.190 nan 0.000 0.451 163 L N 0.074 121.451 121.223 0.256 0.000 2.083 163 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 163 L C 2.717 179.712 176.870 0.208 0.000 1.083 163 L CA 1.482 56.460 54.840 0.231 0.000 0.752 163 L CB -0.766 41.367 42.059 0.123 0.000 0.899 163 L HN 0.374 nan 8.230 nan 0.000 0.433 164 A N -0.117 122.787 122.820 0.140 0.000 1.933 164 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 164 A C 2.139 179.765 177.584 0.070 0.000 1.175 164 A CA 1.555 53.646 52.037 0.089 0.000 0.628 164 A CB -0.394 18.642 19.000 0.060 0.000 0.814 164 A HN 0.434 nan 8.150 nan 0.000 0.444 165 E N -1.314 118.925 120.200 0.064 0.000 2.153 165 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 165 E C 1.215 177.745 176.600 -0.116 0.000 0.988 165 E CA 1.114 57.484 56.400 -0.050 0.000 0.811 165 E CB -0.228 29.410 29.700 -0.102 0.000 0.746 165 E HN 0.734 nan 8.360 nan 0.000 0.466 166 F N -0.535 119.385 119.950 -0.050 0.000 2.811 166 F HA 0.134 4.661 4.527 -0.000 0.000 0.301 166 F C 1.544 177.317 175.800 -0.044 0.000 1.151 166 F CA 0.728 58.680 58.000 -0.081 0.000 1.412 166 F CB 0.757 39.704 39.000 -0.088 0.000 1.113 166 F HN 0.079 nan 8.300 nan 0.000 0.579 167 G N 0.867 109.742 108.800 0.124 0.000 2.131 167 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.223 167 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.223 167 G C -0.440 174.511 174.900 0.084 0.000 0.990 167 G CA -0.045 45.102 45.100 0.078 0.000 0.671 167 G HN 0.222 nan 8.290 nan 0.000 0.521 168 L N 0.427 121.713 121.223 0.106 0.000 2.333 168 L HA 0.870 5.210 4.340 -0.000 0.000 0.280 168 L C -0.389 176.521 176.870 0.066 0.000 1.004 168 L CA -0.910 53.978 54.840 0.079 0.000 0.820 168 L CB 1.847 43.953 42.059 0.080 0.000 1.247 168 L HN 0.301 nan 8.230 nan 0.000 0.416 169 Q N 3.676 123.504 119.800 0.046 0.000 2.359 169 Q HA 0.722 5.062 4.340 -0.000 0.000 0.274 169 Q C -1.986 174.028 176.000 0.024 0.000 1.074 169 Q CA -0.686 55.139 55.803 0.036 0.000 0.810 169 Q CB 2.165 30.922 28.738 0.030 0.000 1.342 169 Q HN 0.723 nan 8.270 nan 0.000 0.427 170 L N 3.044 124.278 121.223 0.019 0.000 2.309 170 L HA 0.651 4.991 4.340 -0.000 0.000 0.261 170 L C -2.243 174.629 176.870 0.004 0.000 1.021 170 L CA -1.863 52.982 54.840 0.008 0.000 0.823 170 L CB 1.651 43.712 42.059 0.003 0.000 1.366 170 L HN 0.615 nan 8.230 nan 0.000 0.423 171 P HA 0.046 nan 4.420 nan 0.000 0.267 171 P C 0.421 177.718 177.300 -0.005 0.000 1.200 171 P CA -0.030 63.067 63.100 -0.004 0.000 0.772 171 P CB 0.607 32.301 31.700 -0.009 0.000 0.855 172 S N 1.658 117.357 115.700 -0.003 0.000 2.419 172 S HA -0.201 4.269 4.470 -0.000 0.000 0.233 172 S C 1.413 176.008 174.600 -0.009 0.000 1.016 172 S CA 1.141 59.340 58.200 -0.003 0.000 0.974 172 S CB -0.672 62.528 63.200 0.000 0.000 0.786 172 S HN 0.660 nan 8.310 nan 0.000 0.492 173 E N 1.475 121.669 120.200 -0.011 0.000 2.285 173 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 173 E C 0.470 177.058 176.600 -0.021 0.000 0.997 173 E CA 0.210 56.601 56.400 -0.015 0.000 0.845 173 E CB -0.674 29.018 29.700 -0.014 0.000 0.782 173 E HN 0.408 nan 8.360 nan 0.000 0.491 174 V N 2.504 122.404 119.914 -0.023 0.000 2.740 174 V HA -0.079 4.041 4.120 -0.000 0.000 0.303 174 V C 0.581 176.649 176.094 -0.043 0.000 1.054 174 V CA 0.173 62.454 62.300 -0.032 0.000 1.106 174 V CB 0.953 32.758 31.823 -0.029 0.000 0.957 174 V HN 0.297 nan 8.190 nan 0.000 0.486 175 Q N 3.658 123.422 119.800 -0.061 0.000 2.344 175 Q HA 0.278 4.618 4.340 -0.000 0.000 0.253 175 Q C -0.979 174.956 176.000 -0.109 0.000 1.050 175 Q CA -0.646 55.109 55.803 -0.079 0.000 0.912 175 Q CB 0.523 29.207 28.738 -0.089 0.000 1.258 175 Q HN 0.603 nan 8.270 nan 0.000 0.443 176 I N 4.466 124.985 120.570 -0.084 0.000 2.352 176 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 176 I C 0.133 176.186 176.117 -0.107 0.000 1.036 176 I CA 0.223 61.469 61.300 -0.090 0.000 1.336 176 I CB 1.202 39.176 38.000 -0.042 0.000 1.407 176 I HN 0.493 nan 8.210 nan 0.000 0.497 177 R N 5.880 126.286 120.500 -0.156 0.000 2.393 177 R HA 0.667 5.007 4.340 -0.000 0.000 0.315 177 R C -1.627 174.637 176.300 -0.061 0.000 0.952 177 R CA -0.574 55.452 56.100 -0.125 0.000 0.842 177 R CB 1.247 31.439 30.300 -0.180 0.000 1.163 177 R HN 0.416 nan 8.270 nan 0.000 0.450 178 V N 3.804 123.689 119.914 -0.050 0.000 2.432 178 V HA 0.494 4.614 4.120 -0.000 0.000 0.275 178 V C 0.071 176.132 176.094 -0.056 0.000 1.043 178 V CA -0.563 61.715 62.300 -0.038 0.000 0.925 178 V CB 1.354 33.147 31.823 -0.049 0.000 0.985 178 V HN 0.904 nan 8.190 nan 0.000 0.466 179 A N 3.520 126.291 122.820 -0.081 0.000 2.258 179 A HA 0.566 4.886 4.320 -0.000 0.000 0.316 179 A C -0.416 177.158 177.584 -0.017 0.000 1.279 179 A CA -0.441 51.482 52.037 -0.190 0.000 0.876 179 A CB 0.523 19.148 19.000 -0.625 0.000 1.170 179 A HN 0.749 nan 8.150 nan 0.000 0.520 180 D N 2.936 123.371 120.400 0.058 0.000 2.443 180 D HA 0.270 4.910 4.640 -0.000 0.000 0.221 180 D C 0.060 176.505 176.300 0.241 0.000 1.097 180 D CA -0.082 53.990 54.000 0.120 0.000 0.865 180 D CB 0.778 41.609 40.800 0.052 0.000 1.034 180 D HN 0.377 nan 8.370 nan 0.000 0.511 181 S N 3.373 119.272 115.700 0.332 0.000 3.072 181 S HA 0.072 4.542 4.470 -0.000 0.000 0.306 181 S C 1.010 175.709 174.600 0.165 0.000 1.207 181 S CA -0.838 57.535 58.200 0.289 0.000 1.008 181 S CB -0.110 63.244 63.200 0.258 0.000 1.390 181 S HN 0.503 nan 8.310 nan 0.000 0.523 182 N N 2.101 120.873 118.700 0.121 0.000 2.254 182 N HA 0.003 4.743 4.740 -0.000 0.000 0.190 182 N C 0.429 175.973 175.510 0.057 0.000 1.107 182 N CA 0.010 53.110 53.050 0.083 0.000 0.869 182 N CB 0.085 38.610 38.487 0.063 0.000 0.983 182 N HN 0.479 nan 8.380 nan 0.000 0.487 183 Q N 0.850 120.669 119.800 0.032 0.000 3.104 183 Q HA 0.349 4.689 4.340 -0.000 0.000 0.202 183 Q C 0.533 176.505 176.000 -0.047 0.000 1.152 183 Q CA -0.413 55.378 55.803 -0.020 0.000 0.457 183 Q CB 0.186 28.894 28.738 -0.049 0.000 5.162 183 Q HN 0.053 nan 8.270 nan 0.000 0.306 184 K N 0.502 120.805 120.400 -0.162 0.000 2.444 184 K HA 0.182 4.502 4.320 -0.000 0.000 0.193 184 K C 0.031 176.583 176.600 -0.081 0.000 1.024 184 K CA 0.209 56.357 56.287 -0.232 0.000 1.077 184 K CB 0.331 32.504 32.500 -0.546 0.000 0.833 184 K HN 0.276 nan 8.250 nan 0.000 0.517 185 T N 1.819 116.279 114.554 -0.156 0.000 2.897 185 T HA 0.250 4.600 4.350 -0.000 0.000 0.294 185 T C -0.007 174.456 174.700 -0.396 0.000 1.004 185 T CA -0.406 61.508 62.100 -0.309 0.000 1.106 185 T CB 0.867 69.480 68.868 -0.426 0.000 0.949 185 T HN -0.024 nan 8.240 nan 0.000 0.520 186 R N 1.857 122.093 120.500 -0.440 0.000 2.670 186 R HA 0.497 4.837 4.340 -0.000 0.000 0.289 186 R C -1.367 174.663 176.300 -0.449 0.000 0.965 186 R CA -0.647 55.267 56.100 -0.310 0.000 0.899 186 R CB 1.467 31.770 30.300 0.005 0.000 1.173 186 R HN 0.599 nan 8.270 nan 0.000 0.456 187 Y N 1.572 121.853 120.300 -0.032 0.000 2.562 187 Y HA 0.651 5.201 4.550 -0.000 0.000 0.343 187 Y C 0.650 176.495 175.900 -0.092 0.000 1.025 187 Y CA -1.179 56.876 58.100 -0.074 0.000 1.082 187 Y CB 1.762 40.194 38.460 -0.046 0.000 1.264 187 Y HN 0.476 nan 8.280 nan 0.000 0.478 188 I N -1.322 119.296 120.570 0.079 0.000 2.656 188 I HA 0.734 4.904 4.170 -0.000 0.000 0.292 188 I C -1.651 174.448 176.117 -0.029 0.000 1.144 188 I CA -1.218 60.077 61.300 -0.009 0.000 1.038 188 I CB 1.941 39.920 38.000 -0.036 0.000 1.244 188 I HN 0.244 nan 8.210 nan 0.000 0.420 189 V N 5.944 125.843 119.914 -0.026 0.000 2.465 189 V HA 0.326 4.446 4.120 -0.000 0.000 0.279 189 V C 0.259 176.338 176.094 -0.024 0.000 1.045 189 V CA -0.371 61.910 62.300 -0.030 0.000 0.938 189 V CB 1.514 33.359 31.823 0.037 0.000 0.986 189 V HN 0.837 nan 8.190 nan 0.000 0.467 190 M N 9.018 128.601 119.600 -0.027 0.000 2.152 190 M HA 0.401 4.881 4.480 -0.000 0.000 0.354 190 M C -2.510 173.867 176.300 0.129 0.000 1.173 190 M CA -1.832 53.461 55.300 -0.012 0.000 1.110 190 M CB 1.406 33.978 32.600 -0.045 0.000 1.366 190 M HN 0.401 nan 8.290 nan 0.000 0.415 191 P HA 0.121 nan 4.420 nan 0.000 0.274 191 P C -0.434 177.133 177.300 0.445 0.000 1.246 191 P CA -0.304 62.965 63.100 0.282 0.000 0.795 191 P CB 0.613 32.472 31.700 0.265 0.000 1.006 192 V N -0.983 119.081 119.914 0.250 0.000 2.924 192 V HA 0.254 4.374 4.120 -0.000 0.000 0.305 192 V C 0.755 176.769 176.094 -0.133 0.000 1.073 192 V CA -0.717 61.651 62.300 0.115 0.000 1.098 192 V CB -0.200 31.623 31.823 -0.000 0.000 1.000 192 V HN 0.518 nan 8.190 nan 0.000 0.484 193 R N 5.045 125.117 120.500 -0.712 0.000 2.449 193 R HA 0.307 4.647 4.340 -0.000 0.000 0.296 193 R C -2.120 173.760 176.300 -0.700 0.000 1.047 193 R CA -1.184 54.047 56.100 -1.448 0.000 1.018 193 R CB 0.494 29.857 30.300 -1.562 0.000 0.962 193 R HN 0.818 nan 8.270 nan 0.000 0.428 194 P HA 0.072 nan 4.420 nan 0.000 0.274 194 P C -0.828 176.251 177.300 -0.368 0.000 1.237 194 P CA -0.329 62.562 63.100 -0.348 0.000 0.793 194 P CB 0.840 32.393 31.700 -0.244 0.000 0.977 195 E N 0.294 120.338 120.200 -0.260 0.000 2.408 195 E HA 0.354 4.704 4.350 -0.000 0.000 0.259 195 E C 1.143 177.578 176.600 -0.276 0.000 1.110 195 E CA 1.188 57.447 56.400 -0.235 0.000 0.929 195 E CB -0.451 29.158 29.700 -0.152 0.000 0.971 195 E HN 0.774 nan 8.360 nan 0.000 0.438 196 G N 1.781 110.425 108.800 -0.260 0.000 2.137 196 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.237 196 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.237 196 G C 0.453 175.034 174.900 -0.532 0.000 1.002 196 G CA 0.740 45.683 45.100 -0.263 0.000 0.702 196 G HN 0.811 nan 8.290 nan 0.000 0.515 197 T N -2.432 111.687 114.554 -0.725 0.000 3.288 197 T HA 0.363 4.713 4.350 -0.000 0.000 0.293 197 T C 0.024 174.324 174.700 -0.666 0.000 1.008 197 T CA 0.187 61.430 62.100 -1.427 0.000 0.929 197 T CB 0.682 68.722 68.868 -1.380 0.000 1.152 197 T HN 0.166 nan 8.240 nan 0.000 0.517 198 D N 2.245 122.478 120.400 -0.278 0.000 2.533 198 D HA 0.324 4.964 4.640 -0.000 0.000 0.236 198 D C 1.607 177.978 176.300 0.117 0.000 1.137 198 D CA 1.835 55.798 54.000 -0.063 0.000 0.867 198 D CB 0.538 41.320 40.800 -0.030 0.000 1.170 198 D HN 0.572 nan 8.370 nan 0.000 0.474 199 G N 1.760 110.634 108.800 0.122 0.000 2.189 199 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.267 199 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.267 199 G C 0.003 175.076 174.900 0.290 0.000 0.975 199 G CA -0.050 45.156 45.100 0.177 0.000 0.644 199 G HN 0.436 nan 8.290 nan 0.000 0.537 200 W N 2.108 123.422 121.300 0.024 0.000 2.193 200 W HA 0.485 5.145 4.660 0.000 0.000 0.338 200 W C 1.541 178.091 176.519 0.052 0.000 1.310 200 W CA 0.301 57.669 57.345 0.039 0.000 1.243 200 W CB 0.072 29.562 29.460 0.050 0.000 1.165 200 W HN 0.436 nan 8.180 nan 0.000 0.566 201 T N -1.258 113.413 114.554 0.195 0.000 2.754 201 T HA 0.065 4.415 4.350 -0.000 0.000 0.286 201 T C 1.107 175.906 174.700 0.164 0.000 0.997 201 T CA -0.218 61.958 62.100 0.126 0.000 0.982 201 T CB 0.991 69.883 68.868 0.040 0.000 1.027 201 T HN 0.622 nan 8.240 nan 0.000 0.529 202 E N 0.200 120.469 120.200 0.114 0.000 2.058 202 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 202 E C 1.411 178.072 176.600 0.102 0.000 0.997 202 E CA 1.654 58.122 56.400 0.112 0.000 0.801 202 E CB -0.204 29.529 29.700 0.055 0.000 0.746 202 E HN 0.684 nan 8.360 nan 0.000 0.450 203 D N 0.407 120.841 120.400 0.056 0.000 2.123 203 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 203 D C 2.056 178.387 176.300 0.051 0.000 0.992 203 D CA 1.104 55.123 54.000 0.032 0.000 0.833 203 D CB -0.303 40.494 40.800 -0.006 0.000 0.954 203 D HN 0.329 nan 8.370 nan 0.000 0.455 204 Q N -0.183 119.641 119.800 0.042 0.000 2.084 204 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 204 Q C 2.487 178.695 176.000 0.346 0.000 0.978 204 Q CA 0.722 56.528 55.803 0.005 0.000 0.844 204 Q CB -0.054 28.519 28.738 -0.275 0.000 0.898 204 Q HN 0.320 nan 8.270 nan 0.000 0.426 205 L N -0.105 121.393 121.223 0.458 0.000 2.056 205 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 205 L C 2.508 179.598 176.870 0.366 0.000 1.078 205 L CA 0.876 56.055 54.840 0.565 0.000 0.749 205 L CB -0.566 41.845 42.059 0.585 0.000 0.901 205 L HN 0.194 nan 8.230 nan 0.000 0.433 206 A N -0.189 122.744 122.820 0.190 0.000 1.933 206 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 206 A C 2.239 179.879 177.584 0.093 0.000 1.175 206 A CA 1.775 53.855 52.037 0.072 0.000 0.628 206 A CB -0.546 18.469 19.000 0.026 0.000 0.814 206 A HN 0.479 nan 8.150 nan 0.000 0.444 207 E N -0.060 120.213 120.200 0.121 0.000 2.209 207 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 207 E C 1.371 178.056 176.600 0.141 0.000 0.993 207 E CA 1.574 58.036 56.400 0.103 0.000 0.819 207 E CB -0.217 29.529 29.700 0.076 0.000 0.745 207 E HN 0.779 nan 8.360 nan 0.000 0.477 208 I N -1.975 118.728 120.570 0.222 0.000 3.883 208 I HA 0.107 4.277 4.170 -0.000 0.000 0.326 208 I C -0.025 176.208 176.117 0.193 0.000 1.283 208 I CA -0.138 61.299 61.300 0.228 0.000 1.161 208 I CB 0.831 39.017 38.000 0.310 0.000 1.012 208 I HN -0.242 nan 8.210 nan 0.000 0.421 209 V N 3.480 123.481 119.914 0.145 0.000 2.258 209 V HA 0.292 4.412 4.120 -0.000 0.000 0.258 209 V C 0.918 177.046 176.094 0.057 0.000 1.121 209 V CA -0.001 62.350 62.300 0.086 0.000 0.942 209 V CB -0.570 31.230 31.823 -0.039 0.000 1.170 209 V HN 0.581 nan 8.190 nan 0.000 0.487 210 T N 1.295 115.896 114.554 0.078 0.000 2.754 210 T HA 0.226 4.576 4.350 -0.000 0.000 0.286 210 T C 1.332 176.069 174.700 0.061 0.000 0.997 210 T CA -0.319 61.823 62.100 0.069 0.000 0.982 210 T CB 1.191 70.113 68.868 0.089 0.000 1.027 210 T HN 0.491 nan 8.240 nan 0.000 0.529 211 R N 0.318 120.857 120.500 0.065 0.000 2.096 211 R HA -0.168 4.172 4.340 -0.000 0.000 0.240 211 R C 1.487 177.848 176.300 0.101 0.000 1.139 211 R CA 2.297 58.438 56.100 0.068 0.000 0.952 211 R CB -0.812 29.538 30.300 0.083 0.000 0.854 211 R HN 0.729 nan 8.270 nan 0.000 0.436 212 D N 0.079 120.567 120.400 0.146 0.000 2.182 212 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 212 D C 1.897 178.266 176.300 0.114 0.000 0.986 212 D CA 1.159 55.263 54.000 0.173 0.000 0.847 212 D CB -0.413 40.495 40.800 0.181 0.000 0.942 212 D HN 0.332 nan 8.370 nan 0.000 0.467 213 C N -0.012 119.346 119.300 0.095 0.000 2.457 213 C HA 0.017 4.477 4.460 -0.000 0.000 0.278 213 C C 2.709 177.740 174.990 0.068 0.000 1.309 213 C CA 0.054 59.125 59.018 0.087 0.000 1.735 213 C CB -0.944 26.855 27.740 0.099 0.000 1.992 213 C HN 0.343 nan 8.230 nan 0.000 0.493 214 L N 0.230 121.479 121.223 0.044 0.000 2.376 214 L HA -0.030 4.310 4.340 -0.000 0.000 0.219 214 L C 2.214 179.094 176.870 0.016 0.000 1.133 214 L CA 0.699 55.542 54.840 0.006 0.000 0.816 214 L CB -0.335 41.704 42.059 -0.034 0.000 0.933 214 L HN 0.301 nan 8.230 nan 0.000 0.449 215 I N -0.705 119.905 120.570 0.066 0.000 2.731 215 I HA 0.102 4.272 4.170 -0.000 0.000 0.260 215 I C 1.771 177.979 176.117 0.152 0.000 1.138 215 I CA 1.352 62.728 61.300 0.126 0.000 1.461 215 I CB -0.871 37.263 38.000 0.222 0.000 1.128 215 I HN 0.369 nan 8.210 nan 0.000 0.438 216 G N 0.765 109.632 108.800 0.112 0.000 2.192 216 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.193 216 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.193 216 G C 0.895 175.817 174.900 0.037 0.000 0.999 216 G CA 0.318 45.473 45.100 0.093 0.000 0.659 216 G HN 0.275 nan 8.290 nan 0.000 0.503 217 V N -2.354 117.539 119.914 -0.036 0.000 3.623 217 V HA 0.758 4.878 4.120 -0.000 0.000 0.271 217 V C 0.862 176.883 176.094 -0.121 0.000 1.248 217 V CA 1.130 63.268 62.300 -0.270 0.000 1.156 217 V CB -0.185 31.079 31.823 -0.931 0.000 0.870 217 V HN 1.949 nan 8.190 nan 0.000 0.453 218 A N 0.070 122.889 122.820 -0.001 0.000 2.609 218 A HA 0.846 5.166 4.320 -0.000 0.000 0.291 218 A C -0.798 176.829 177.584 0.073 0.000 1.096 218 A CA -0.025 52.043 52.037 0.053 0.000 0.684 218 A CB 1.949 20.995 19.000 0.076 0.000 1.282 218 A HN 1.234 nan 8.150 nan 0.000 0.412 219 V N -1.271 118.691 119.914 0.079 0.000 2.769 219 V HA 0.865 4.985 4.120 -0.000 0.000 0.312 219 V C -2.727 173.429 176.094 0.103 0.000 1.061 219 V CA -2.365 59.990 62.300 0.092 0.000 0.931 219 V CB 1.579 33.443 31.823 0.070 0.000 1.010 219 V HN 0.795 nan 8.190 nan 0.000 0.433 220 P HA 0.346 nan 4.420 nan 0.000 0.271 220 P C -1.084 176.268 177.300 0.087 0.000 1.216 220 P CA -0.051 63.145 63.100 0.159 0.000 0.776 220 P CB 0.650 32.531 31.700 0.301 0.000 0.881 221 K N 3.494 123.946 120.400 0.086 0.000 2.501 221 K HA 0.457 4.777 4.320 -0.000 0.000 0.252 221 K C -2.773 173.875 176.600 0.081 0.000 0.934 221 K CA -2.319 53.995 56.287 0.045 0.000 0.797 221 K CB 1.863 34.392 32.500 0.049 0.000 1.270 221 K HN 0.204 nan 8.250 nan 0.000 0.431 222 P HA -0.036 nan 4.420 nan 0.000 0.265 222 P C 0.673 178.100 177.300 0.211 0.000 1.193 222 P CA 1.025 64.232 63.100 0.179 0.000 0.765 222 P CB 0.594 32.330 31.700 0.060 0.000 0.823 223 G N 2.202 111.165 108.800 0.273 0.000 2.225 223 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 223 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 223 G C -0.011 174.962 174.900 0.121 0.000 0.988 223 G CA -0.322 44.876 45.100 0.164 0.000 0.625 223 G HN 0.464 nan 8.290 nan 0.000 0.527 224 I N 2.300 122.948 120.570 0.130 0.000 2.330 224 I HA 0.501 4.671 4.170 -0.000 0.000 0.286 224 I C 1.163 177.348 176.117 0.113 0.000 1.025 224 I CA 0.372 61.734 61.300 0.103 0.000 1.197 224 I CB 1.781 39.837 38.000 0.093 0.000 1.358 224 I HN 0.228 nan 8.210 nan 0.000 0.467 225 T N 2.430 117.039 114.554 0.092 0.000 3.132 225 T HA 0.464 4.814 4.350 -0.000 0.000 0.274 225 T C 0.119 174.860 174.700 0.069 0.000 1.011 225 T CA -0.210 61.942 62.100 0.085 0.000 0.899 225 T CB -0.358 68.552 68.868 0.070 0.000 1.089 225 T HN 0.314 nan 8.240 nan 0.000 0.543 226 V N -2.035 117.921 119.914 0.069 0.000 3.049 226 V HA 0.645 4.765 4.120 -0.000 0.000 0.309 226 V C -1.036 175.104 176.094 0.078 0.000 1.148 226 V CA -1.559 60.779 62.300 0.065 0.000 0.990 226 V CB 1.632 33.486 31.823 0.053 0.000 1.039 226 V HN 0.099 nan 8.190 nan 0.000 0.430 227 N N 1.585 120.337 118.700 0.087 0.000 2.416 227 N HA 0.348 5.088 4.740 -0.000 0.000 0.246 227 N C 0.448 176.016 175.510 0.097 0.000 1.260 227 N CA 0.634 53.751 53.050 0.111 0.000 0.897 227 N CB 1.080 39.654 38.487 0.145 0.000 1.110 227 N HN 1.281 nan 8.380 nan 0.000 0.439 228 A N 1.258 124.138 122.820 0.101 0.000 2.540 228 A HA -0.028 4.292 4.320 -0.000 0.000 0.239 228 A C 0.740 178.362 177.584 0.062 0.000 1.061 228 A CA -0.026 52.056 52.037 0.074 0.000 0.758 228 A CB -0.049 18.994 19.000 0.072 0.000 0.991 228 A HN 0.637 nan 8.150 nan 0.000 0.502 229 K N 2.037 122.463 120.400 0.043 0.000 2.412 229 K HA 0.223 4.543 4.320 -0.000 0.000 0.281 229 K C 0.223 176.832 176.600 0.016 0.000 1.027 229 K CA 0.184 56.491 56.287 0.034 0.000 0.989 229 K CB 0.231 32.746 32.500 0.025 0.000 0.935 229 K HN 0.878 nan 8.250 nan 0.000 0.475 230 R N 2.820 123.333 120.500 0.022 0.000 2.764 230 R HA 0.482 4.822 4.340 -0.000 0.000 0.270 230 R C -2.793 173.515 176.300 0.014 0.000 1.014 230 R CA -1.976 54.121 56.100 -0.004 0.000 0.904 230 R CB -0.107 30.175 30.300 -0.031 0.000 1.236 230 R HN 0.357 nan 8.270 nan 0.000 0.466 231 P HA 0.036 nan 4.420 nan 0.000 0.264 231 P C -1.047 176.274 177.300 0.035 0.000 1.183 231 P CA -0.285 62.823 63.100 0.012 0.000 0.763 231 P CB 0.561 32.261 31.700 0.001 0.000 0.807 232 V N 4.635 124.568 119.914 0.032 0.000 2.378 232 V HA 0.180 4.300 4.120 -0.000 0.000 0.288 232 V C -0.092 176.019 176.094 0.029 0.000 1.016 232 V CA -0.787 61.536 62.300 0.039 0.000 0.840 232 V CB 1.427 33.271 31.823 0.034 0.000 0.994 232 V HN 0.391 nan 8.190 nan 0.000 0.431 233 L N 6.698 127.940 121.223 0.031 0.000 2.313 233 L HA 0.393 4.733 4.340 -0.000 0.000 0.282 233 L C 0.379 177.259 176.870 0.016 0.000 1.092 233 L CA 0.267 55.120 54.840 0.023 0.000 0.831 233 L CB 0.365 42.438 42.059 0.024 0.000 1.159 233 L HN 0.533 nan 8.230 nan 0.000 0.442 234 K N 4.369 124.778 120.400 0.014 0.000 2.270 234 K HA 0.561 4.881 4.320 -0.000 0.000 0.276 234 K C -0.186 176.420 176.600 0.009 0.000 1.023 234 K CA -0.353 55.941 56.287 0.012 0.000 0.955 234 K CB 0.851 33.358 32.500 0.013 0.000 0.975 234 K HN 0.788 nan 8.250 nan 0.000 0.471 235 A N 1.729 124.553 122.820 0.006 0.000 2.302 235 A HA 0.062 4.382 4.320 -0.000 0.000 0.285 235 A C 0.898 178.489 177.584 0.011 0.000 1.105 235 A CA -0.456 51.583 52.037 0.003 0.000 0.816 235 A CB 0.486 19.484 19.000 -0.003 0.000 1.067 235 A HN 0.906 nan 8.150 nan 0.000 0.489 236 N N 0.130 118.840 118.700 0.017 0.000 2.166 236 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 236 N C 0.712 176.235 175.510 0.022 0.000 1.019 236 N CA 1.567 54.632 53.050 0.025 0.000 0.856 236 N CB 0.021 38.531 38.487 0.039 0.000 0.993 236 N HN 0.618 nan 8.380 nan 0.000 0.426 237 R N 0.194 120.706 120.500 0.020 0.000 2.855 237 R HA 0.243 4.583 4.340 -0.000 0.000 0.261 237 R C -2.580 173.727 176.300 0.013 0.000 1.826 237 R CA -1.281 54.830 56.100 0.018 0.000 1.435 237 R CB 0.778 31.093 30.300 0.024 0.000 1.383 237 R HN 0.185 nan 8.270 nan 0.000 0.583 238 P HA 0.021 nan 4.420 nan 0.000 0.269 238 P C 0.436 177.739 177.300 0.005 0.000 1.215 238 P CA -0.258 62.845 63.100 0.005 0.000 0.780 238 P CB 0.946 32.650 31.700 0.006 0.000 0.898 239 V N 0.000 119.916 119.914 0.003 0.000 2.409 239 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 239 V CA 0.000 62.301 62.300 0.002 0.000 1.235 239 V CB 0.000 31.826 31.823 0.005 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556