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 1gp9_1_B DATA FIRST_RESID 39 DATA SEQUENCE VHEFKKSAKT TLIKIDPALK IKTKKVNTAD QcANRcTRNK GLPFTcKAFV DATA SEQUENCE FDKARKQcLW FPFNSMSSGV KKEFGHEFDL YENKDYIRNc IIGKGRSYKG DATA SEQUENCE TVSITKSGIK cQPWSSMIPH EHSFLPSSYR GKDLQENYcR NPRGEEGGPW DATA SEQUENCE cFTSNPEVRY EVcDIPQcSE 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 39 V HA 0.000 nan 4.120 nan 0.000 0.244 39 V C 0.000 176.188 176.094 0.157 0.000 1.182 39 V CA 0.000 62.406 62.300 0.176 0.000 1.235 39 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 40 H N 1.843 121.073 119.070 0.266 0.000 2.548 40 H HA 0.156 4.712 4.556 0.000 0.000 0.265 40 H C 1.280 176.711 175.328 0.173 0.000 0.969 40 H CA 1.236 57.407 56.048 0.204 0.000 1.155 40 H CB 0.628 30.470 29.762 0.133 0.000 1.394 40 H HN 0.783 nan 8.280 nan 0.000 0.570 41 E N -0.040 120.304 120.200 0.240 0.000 2.651 41 E HA 0.229 4.579 4.350 -0.000 0.000 0.213 41 E C -0.954 175.498 176.600 -0.247 0.000 1.028 41 E CA -0.284 56.117 56.400 0.002 0.000 1.183 41 E CB -0.024 29.622 29.700 -0.089 0.000 1.188 41 E HN 0.008 nan 8.360 nan 0.000 0.444 42 F N 1.109 121.171 119.950 0.187 0.000 2.574 42 F HA 0.316 4.842 4.527 -0.001 0.000 0.313 42 F C -0.178 175.726 175.800 0.173 0.000 1.130 42 F CA -1.169 56.959 58.000 0.214 0.000 0.936 42 F CB 2.267 41.474 39.000 0.345 0.000 1.219 42 F HN -0.126 nan 8.300 nan 0.000 0.445 43 K N 4.701 125.254 120.400 0.255 0.000 2.310 43 K HA 0.204 4.524 4.320 -0.000 0.000 0.290 43 K C -0.306 176.345 176.600 0.085 0.000 1.077 43 K CA -0.425 55.947 56.287 0.141 0.000 0.922 43 K CB 0.631 33.136 32.500 0.008 0.000 1.057 43 K HN 0.680 nan 8.250 nan 0.000 0.479 44 K N 2.268 122.681 120.400 0.022 0.000 2.118 44 K HA 0.178 4.498 4.320 -0.000 0.000 0.264 44 K C -1.109 175.377 176.600 -0.189 0.000 1.000 44 K CA -0.422 55.703 56.287 -0.269 0.000 0.929 44 K CB 1.043 33.338 32.500 -0.341 0.000 1.021 44 K HN 0.454 nan 8.250 nan 0.000 0.463 45 S N 1.829 117.358 115.700 -0.285 0.000 2.721 45 S HA 0.352 4.821 4.470 -0.000 0.000 0.264 45 S C -0.846 173.642 174.600 -0.185 0.000 1.161 45 S CA -0.821 57.280 58.200 -0.165 0.000 1.113 45 S CB 1.472 64.596 63.200 -0.125 0.000 1.079 45 S HN 0.795 nan 8.310 nan 0.000 0.479 46 A N 2.627 125.370 122.820 -0.129 0.000 2.466 46 A HA 0.460 4.780 4.320 -0.000 0.000 0.238 46 A C 0.743 178.250 177.584 -0.130 0.000 1.074 46 A CA -0.026 51.949 52.037 -0.103 0.000 0.774 46 A CB -0.223 18.754 19.000 -0.039 0.000 1.015 46 A HN 0.892 nan 8.150 nan 0.000 0.498 47 K N -0.562 119.741 120.400 -0.161 0.000 3.071 47 K HA -0.165 4.154 4.320 -0.000 0.000 0.262 47 K C -0.528 175.817 176.600 -0.426 0.000 0.977 47 K CA 1.347 57.406 56.287 -0.381 0.000 0.721 47 K CB -1.993 30.143 32.500 -0.607 0.000 1.293 47 K HN 0.771 nan 8.250 nan 0.000 0.475 48 T N -0.686 113.750 114.554 -0.196 0.000 2.921 48 T HA 0.386 4.736 4.350 -0.000 0.000 0.297 48 T C -0.464 174.147 174.700 -0.148 0.000 1.013 48 T CA -0.620 61.375 62.100 -0.174 0.000 0.990 48 T CB 2.460 71.242 68.868 -0.143 0.000 1.023 48 T HN 0.146 nan 8.240 nan 0.000 0.447 49 T N 1.958 116.361 114.554 -0.252 0.000 2.831 49 T HA 0.851 5.201 4.350 -0.000 0.000 0.287 49 T C -1.610 172.895 174.700 -0.326 0.000 1.070 49 T CA -0.695 61.183 62.100 -0.370 0.000 1.010 49 T CB 0.851 69.192 68.868 -0.878 0.000 1.264 49 T HN 0.437 nan 8.240 nan 0.000 0.532 50 L N 2.052 123.050 121.223 -0.375 0.000 2.401 50 L HA 0.658 4.998 4.340 -0.000 0.000 0.266 50 L C -0.905 175.764 176.870 -0.336 0.000 0.991 50 L CA -0.950 53.653 54.840 -0.396 0.000 0.818 50 L CB 2.061 43.804 42.059 -0.527 0.000 1.321 50 L HN 0.544 nan 8.230 nan 0.000 0.413 51 I N 2.273 122.666 120.570 -0.295 0.000 2.530 51 I HA 0.340 4.510 4.170 -0.000 0.000 0.297 51 I C -0.353 175.586 176.117 -0.296 0.000 1.011 51 I CA -0.834 60.337 61.300 -0.215 0.000 1.107 51 I CB 2.054 39.960 38.000 -0.157 0.000 1.285 51 I HN 0.568 nan 8.210 nan 0.000 0.436 52 K N 5.771 126.038 120.400 -0.222 0.000 2.268 52 K HA 0.477 4.797 4.320 -0.000 0.000 0.276 52 K C 0.133 176.635 176.600 -0.163 0.000 1.080 52 K CA -0.430 55.693 56.287 -0.273 0.000 0.910 52 K CB 1.123 33.550 32.500 -0.120 0.000 1.163 52 K HN 0.605 nan 8.250 nan 0.000 0.465 53 I N 0.667 121.128 120.570 -0.182 0.000 3.001 53 I HA -0.113 4.057 4.170 -0.000 0.000 0.268 53 I C 0.065 176.130 176.117 -0.086 0.000 1.267 53 I CA 0.521 61.751 61.300 -0.117 0.000 1.472 53 I CB -0.221 37.710 38.000 -0.116 0.000 1.089 53 I HN 0.691 nan 8.210 nan 0.000 0.468 54 D N 1.222 121.565 120.400 -0.095 0.000 2.396 54 D HA 0.156 4.796 4.640 -0.000 0.000 0.225 54 D C -1.548 174.740 176.300 -0.021 0.000 1.121 54 D CA -1.842 52.125 54.000 -0.055 0.000 0.853 54 D CB 1.399 42.164 40.800 -0.059 0.000 1.043 54 D HN -0.129 nan 8.370 nan 0.000 0.500 55 P HA -0.204 nan 4.420 nan 0.000 0.217 55 P C 0.856 178.170 177.300 0.022 0.000 1.148 55 P CA 0.991 64.096 63.100 0.008 0.000 0.828 55 P CB 0.249 31.952 31.700 0.005 0.000 0.783 56 A N 0.148 122.979 122.820 0.018 0.000 1.837 56 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 56 A C 0.942 178.555 177.584 0.047 0.000 1.210 56 A CA 0.950 53.004 52.037 0.028 0.000 0.632 56 A CB -1.785 17.227 19.000 0.020 0.000 0.843 56 A HN 0.101 nan 8.150 nan 0.000 0.448 57 L N 0.648 121.906 121.223 0.057 0.000 2.769 57 L HA -0.121 4.219 4.340 -0.000 0.000 0.293 57 L C 0.301 177.241 176.870 0.117 0.000 1.224 57 L CA 0.322 55.229 54.840 0.112 0.000 0.906 57 L CB -0.252 41.926 42.059 0.199 0.000 1.193 57 L HN 0.349 nan 8.230 nan 0.000 0.488 58 K N 4.660 125.089 120.400 0.048 0.000 2.210 58 K HA 0.797 5.117 4.320 -0.000 0.000 0.236 58 K C -0.174 176.424 176.600 -0.004 0.000 1.016 58 K CA -0.725 55.595 56.287 0.055 0.000 0.913 58 K CB 2.126 34.679 32.500 0.088 0.000 1.141 58 K HN 0.421 nan 8.250 nan 0.000 0.462 59 I N -0.342 120.296 120.570 0.114 0.000 3.334 59 I HA 0.384 4.554 4.170 -0.000 0.000 0.316 59 I C -0.949 175.325 176.117 0.261 0.000 1.251 59 I CA -0.978 60.400 61.300 0.131 0.000 0.929 59 I CB 2.608 40.685 38.000 0.128 0.000 1.317 59 I HN 0.347 nan 8.210 nan 0.000 0.479 60 K N 1.100 121.645 120.400 0.242 0.000 2.523 60 K HA 0.704 5.024 4.320 -0.000 0.000 0.257 60 K C -1.436 175.250 176.600 0.144 0.000 0.932 60 K CA -0.328 56.113 56.287 0.257 0.000 0.812 60 K CB 2.458 35.168 32.500 0.350 0.000 1.326 60 K HN 0.831 nan 8.250 nan 0.000 0.433 61 T N -0.325 114.286 114.554 0.096 0.000 2.865 61 T HA 0.655 5.005 4.350 -0.000 0.000 0.294 61 T C -1.197 173.519 174.700 0.027 0.000 1.119 61 T CA -0.804 61.250 62.100 -0.076 0.000 1.007 61 T CB 1.924 70.751 68.868 -0.068 0.000 1.225 61 T HN 0.651 nan 8.240 nan 0.000 0.515 62 K N 0.129 120.484 120.400 -0.074 0.000 2.639 62 K HA 0.276 4.596 4.320 -0.000 0.000 0.279 62 K C -1.615 174.979 176.600 -0.010 0.000 0.976 62 K CA -0.850 55.459 56.287 0.037 0.000 0.861 62 K CB 1.627 34.263 32.500 0.226 0.000 1.436 62 K HN 0.535 nan 8.250 nan 0.000 0.400 63 K N 2.389 122.806 120.400 0.028 0.000 2.234 63 K HA 0.356 4.676 4.320 -0.000 0.000 0.282 63 K C -0.132 176.507 176.600 0.065 0.000 1.039 63 K CA -0.346 55.959 56.287 0.030 0.000 0.928 63 K CB 1.277 33.792 32.500 0.024 0.000 1.039 63 K HN 0.498 nan 8.250 nan 0.000 0.470 64 V N -0.343 119.634 119.914 0.105 0.000 3.182 64 V HA 0.428 4.548 4.120 -0.000 0.000 0.308 64 V C 0.390 176.581 176.094 0.161 0.000 1.240 64 V CA -0.893 61.480 62.300 0.122 0.000 1.063 64 V CB 2.022 33.918 31.823 0.122 0.000 1.076 64 V HN 0.569 nan 8.190 nan 0.000 0.446 65 N N 0.752 119.509 118.700 0.095 0.000 2.402 65 N HA 0.126 4.866 4.740 -0.000 0.000 0.174 65 N C 0.571 176.129 175.510 0.080 0.000 1.027 65 N CA 1.419 54.526 53.050 0.095 0.000 0.891 65 N CB 0.317 38.827 38.487 0.038 0.000 1.016 65 N HN 1.038 nan 8.380 nan 0.000 0.439 66 T N -3.651 110.827 114.554 -0.127 0.000 2.900 66 T HA 0.648 4.998 4.350 -0.000 0.000 0.303 66 T C 0.857 174.960 174.700 -0.994 0.000 1.142 66 T CA -0.501 61.317 62.100 -0.469 0.000 1.007 66 T CB 2.130 70.846 68.868 -0.254 0.000 1.156 66 T HN -0.018 nan 8.240 nan 0.000 0.490 67 A N 0.940 122.845 122.820 -1.524 0.000 1.986 67 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 67 A C 1.993 179.209 177.584 -0.615 0.000 1.171 67 A CA 2.108 53.436 52.037 -1.180 0.000 0.640 67 A CB -1.064 17.533 19.000 -0.672 0.000 0.811 67 A HN 0.983 nan 8.150 nan 0.000 0.451 68 D N -0.331 119.804 120.400 -0.443 0.000 2.126 68 D HA -0.219 4.421 4.640 -0.000 0.000 0.190 68 D C 2.078 178.219 176.300 -0.265 0.000 1.001 68 D CA 1.924 55.760 54.000 -0.272 0.000 0.841 68 D CB -0.271 40.432 40.800 -0.162 0.000 0.949 68 D HN 0.669 nan 8.370 nan 0.000 0.446 69 Q N -0.566 119.085 119.800 -0.249 0.000 2.234 69 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 69 Q C 2.666 178.549 176.000 -0.195 0.000 0.980 69 Q CA 1.341 57.042 55.803 -0.171 0.000 0.869 69 Q CB -0.129 28.544 28.738 -0.108 0.000 0.912 69 Q HN 0.419 nan 8.270 nan 0.000 0.436 70 c N 0.249 118.625 118.600 -0.374 0.000 2.476 70 c HA 0.001 4.571 4.570 -0.000 0.000 0.278 70 c C 2.894 176.498 174.090 -0.810 0.000 1.274 70 c CA 0.459 56.494 56.329 -0.490 0.000 1.713 70 c CB -1.208 40.723 42.510 -0.964 0.000 2.039 70 c HN 0.628 nan 8.230 nan 0.000 0.484 71 A N 1.452 123.609 122.820 -1.104 0.000 1.940 71 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 71 A C 2.093 179.606 177.584 -0.119 0.000 1.176 71 A CA 2.185 53.789 52.037 -0.722 0.000 0.631 71 A CB -0.836 17.990 19.000 -0.291 0.000 0.814 71 A HN 0.694 nan 8.150 nan 0.000 0.446 72 N N 0.062 118.691 118.700 -0.117 0.000 2.000 72 N HA -0.234 4.506 4.740 -0.000 0.000 0.198 72 N C 1.938 177.410 175.510 -0.062 0.000 1.057 72 N CA 1.999 55.029 53.050 -0.034 0.000 0.858 72 N CB -0.482 37.967 38.487 -0.064 0.000 1.057 72 N HN 0.515 nan 8.380 nan 0.000 0.423 73 R N -0.074 120.332 120.500 -0.157 0.000 2.153 73 R HA -0.181 4.159 4.340 -0.000 0.000 0.252 73 R C 2.668 178.779 176.300 -0.314 0.000 1.158 73 R CA 1.947 57.866 56.100 -0.303 0.000 0.975 73 R CB -0.684 29.315 30.300 -0.502 0.000 0.871 73 R HN 0.477 nan 8.270 nan 0.000 0.450 74 c N -0.509 117.988 118.600 -0.171 0.000 2.476 74 c HA -0.020 4.550 4.570 -0.000 0.000 0.278 74 c C 2.521 176.738 174.090 0.213 0.000 1.274 74 c CA 1.367 57.724 56.329 0.046 0.000 1.713 74 c CB -0.815 41.897 42.510 0.338 0.000 2.039 74 c HN 0.569 nan 8.230 nan 0.000 0.484 75 T N 0.561 115.297 114.554 0.302 0.000 2.708 75 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 75 T C 1.804 176.559 174.700 0.091 0.000 1.037 75 T CA 1.333 63.566 62.100 0.221 0.000 1.146 75 T CB -0.354 68.627 68.868 0.188 0.000 0.865 75 T HN 0.596 nan 8.240 nan 0.000 0.435 76 R N 1.148 121.667 120.500 0.031 0.000 2.339 76 R HA 0.130 4.469 4.340 -0.000 0.000 0.199 76 R C 0.742 177.009 176.300 -0.055 0.000 1.018 76 R CA 0.125 56.213 56.100 -0.021 0.000 1.036 76 R CB -0.458 29.811 30.300 -0.051 0.000 0.899 76 R HN 0.444 nan 8.270 nan 0.000 0.473 77 N N 1.627 120.292 118.700 -0.058 0.000 2.702 77 N HA -0.207 4.533 4.740 -0.000 0.000 0.255 77 N C -1.224 174.170 175.510 -0.193 0.000 0.983 77 N CA 0.620 53.602 53.050 -0.113 0.000 0.768 77 N CB -0.266 38.205 38.487 -0.027 0.000 0.918 77 N HN 0.197 nan 8.380 nan 0.000 0.540 78 K N 0.062 120.312 120.400 -0.251 0.000 2.172 78 K HA 0.373 4.693 4.320 -0.000 0.000 0.276 78 K C 1.143 177.534 176.600 -0.349 0.000 1.013 78 K CA -0.032 56.103 56.287 -0.253 0.000 0.913 78 K CB 1.162 33.537 32.500 -0.208 0.000 1.055 78 K HN 0.350 nan 8.250 nan 0.000 0.461 79 G N 2.461 111.094 108.800 -0.278 0.000 2.283 79 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.280 79 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.280 79 G C -0.177 174.492 174.900 -0.385 0.000 1.029 79 G CA 0.136 45.063 45.100 -0.289 0.000 0.840 79 G HN 0.454 nan 8.290 nan 0.000 0.505 80 L N -0.527 120.429 121.223 -0.445 0.000 2.341 80 L HA 0.396 4.736 4.340 -0.000 0.000 0.278 80 L C -1.609 174.916 176.870 -0.575 0.000 1.005 80 L CA -2.374 52.068 54.840 -0.663 0.000 0.818 80 L CB 2.137 43.651 42.059 -0.908 0.000 1.259 80 L HN -0.154 nan 8.230 nan 0.000 0.418 81 P HA 0.057 nan 4.420 nan 0.000 0.271 81 P C -0.982 176.303 177.300 -0.026 0.000 1.535 81 P CA 0.371 63.358 63.100 -0.190 0.000 0.820 81 P CB -0.451 31.243 31.700 -0.011 0.000 1.606 82 F N -6.156 113.766 119.950 -0.048 0.000 3.032 82 F HA 0.298 4.825 4.527 0.000 0.000 0.331 82 F C -1.023 174.740 175.800 -0.062 0.000 1.125 82 F CA -1.422 56.550 58.000 -0.046 0.000 0.873 82 F CB -0.190 38.786 39.000 -0.040 0.000 1.374 82 F HN -0.511 nan 8.300 nan 0.000 0.452 83 T N 1.508 116.238 114.554 0.293 0.000 2.750 83 T HA 0.195 4.545 4.350 -0.000 0.000 0.286 83 T C -0.101 174.721 174.700 0.204 0.000 0.911 83 T CA -0.046 62.122 62.100 0.114 0.000 1.130 83 T CB -0.197 68.632 68.868 -0.064 0.000 0.873 83 T HN 0.857 nan 8.240 nan 0.000 0.536 84 c N 5.944 124.687 118.600 0.237 0.000 2.595 84 c HA 0.186 4.756 4.570 -0.000 0.000 0.374 84 c C 1.454 175.677 174.090 0.222 0.000 1.250 84 c CA -0.446 56.085 56.329 0.337 0.000 1.595 84 c CB -1.602 41.076 42.510 0.279 0.000 2.257 84 c HN 0.891 nan 8.230 nan 0.000 0.568 85 K N 3.631 124.092 120.400 0.102 0.000 2.374 85 K HA 0.431 4.751 4.320 -0.000 0.000 0.196 85 K C 0.368 177.169 176.600 0.335 0.000 1.023 85 K CA 0.392 56.747 56.287 0.112 0.000 1.103 85 K CB 0.288 32.733 32.500 -0.093 0.000 0.848 85 K HN 0.779 nan 8.250 nan 0.000 0.528 86 A N 1.059 124.135 122.820 0.428 0.000 2.522 86 A HA 0.504 4.824 4.320 -0.000 0.000 0.294 86 A C -1.939 176.022 177.584 0.629 0.000 1.001 86 A CA -1.059 51.282 52.037 0.506 0.000 0.642 86 A CB 0.461 19.679 19.000 0.363 0.000 1.326 86 A HN 0.195 nan 8.150 nan 0.000 0.435 87 F N -0.622 119.554 119.950 0.376 0.000 2.631 87 F HA 0.849 5.376 4.527 -0.000 0.000 0.308 87 F C -1.385 174.592 175.800 0.295 0.000 1.097 87 F CA -1.076 57.029 58.000 0.175 0.000 0.952 87 F CB 1.275 40.249 39.000 -0.044 0.000 1.307 87 F HN 0.527 nan 8.300 nan 0.000 0.450 88 V N 3.026 123.153 119.914 0.356 0.000 2.769 88 V HA 0.543 4.662 4.120 -0.000 0.000 0.312 88 V C -1.378 174.958 176.094 0.405 0.000 1.061 88 V CA -0.740 61.747 62.300 0.312 0.000 0.931 88 V CB 2.007 34.036 31.823 0.343 0.000 1.010 88 V HN 0.772 nan 8.190 nan 0.000 0.433 89 F N 2.815 122.934 119.950 0.281 0.000 2.482 89 F HA 0.532 5.059 4.527 0.001 0.000 0.331 89 F C -0.257 175.667 175.800 0.207 0.000 1.115 89 F CA -0.984 57.155 58.000 0.230 0.000 0.955 89 F CB 1.606 40.769 39.000 0.272 0.000 1.136 89 F HN 0.511 nan 8.300 nan 0.000 0.452 90 D N 5.963 125.924 120.400 -0.732 0.000 2.443 90 D HA 0.171 4.810 4.640 -0.000 0.000 0.221 90 D C 0.644 176.385 176.300 -0.931 0.000 1.097 90 D CA -0.038 53.600 54.000 -0.603 0.000 0.865 90 D CB 1.133 41.736 40.800 -0.328 0.000 1.034 90 D HN 0.686 nan 8.370 nan 0.000 0.511 91 K N 1.938 121.971 120.400 -0.610 0.000 2.103 91 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 91 K C 1.757 178.196 176.600 -0.269 0.000 1.048 91 K CA 1.202 57.288 56.287 -0.335 0.000 0.930 91 K CB 0.183 32.625 32.500 -0.098 0.000 0.716 91 K HN 0.389 nan 8.250 nan 0.000 0.444 92 A N 1.753 124.388 122.820 -0.308 0.000 1.832 92 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 92 A C 1.998 179.475 177.584 -0.179 0.000 1.200 92 A CA 1.332 53.238 52.037 -0.219 0.000 0.610 92 A CB -0.359 18.494 19.000 -0.245 0.000 0.842 92 A HN 0.217 nan 8.150 nan 0.000 0.444 93 R N -0.914 119.459 120.500 -0.211 0.000 2.275 93 R HA 0.073 4.413 4.340 -0.000 0.000 0.199 93 R C -0.487 175.725 176.300 -0.148 0.000 0.989 93 R CA 0.281 56.294 56.100 -0.144 0.000 1.016 93 R CB 0.113 30.346 30.300 -0.113 0.000 0.918 93 R HN 0.248 nan 8.270 nan 0.000 0.473 94 K N 1.588 121.832 120.400 -0.261 0.000 4.854 94 K HA -0.185 4.135 4.320 -0.000 0.000 0.338 94 K C -0.960 175.564 176.600 -0.127 0.000 1.013 94 K CA 0.925 57.093 56.287 -0.199 0.000 1.072 94 K CB -1.711 30.794 32.500 0.010 0.000 1.642 94 K HN 0.642 nan 8.250 nan 0.000 0.426 95 Q N -1.090 118.542 119.800 -0.280 0.000 2.527 95 Q HA 0.622 4.962 4.340 -0.000 0.000 0.280 95 Q C -0.962 174.972 176.000 -0.111 0.000 0.977 95 Q CA -1.026 54.713 55.803 -0.108 0.000 0.837 95 Q CB 1.339 30.011 28.738 -0.110 0.000 1.454 95 Q HN 0.303 nan 8.270 nan 0.000 0.387 96 c N 1.656 120.129 118.600 -0.212 0.000 2.358 96 c HA 0.840 5.410 4.570 -0.000 0.000 0.354 96 c C -0.613 173.056 174.090 -0.702 0.000 1.183 96 c CA -0.754 55.287 56.329 -0.480 0.000 2.150 96 c CB 0.024 41.831 42.510 -1.170 0.000 2.361 96 c HN 0.748 nan 8.230 nan 0.000 0.535 97 L N 1.707 122.511 121.223 -0.698 0.000 2.471 97 L HA 0.351 4.691 4.340 -0.000 0.000 0.263 97 L C -0.695 175.516 176.870 -1.097 0.000 0.985 97 L CA -0.129 54.251 54.840 -0.766 0.000 0.868 97 L CB 0.441 42.199 42.059 -0.502 0.000 1.203 97 L HN 0.662 nan 8.230 nan 0.000 0.429 98 W N 2.810 123.831 121.300 -0.465 0.000 2.287 98 W HA 0.473 5.132 4.660 -0.001 0.000 0.313 98 W C -0.485 175.766 176.519 -0.445 0.000 1.267 98 W CA -0.463 56.721 57.345 -0.270 0.000 1.201 98 W CB 0.870 30.316 29.460 -0.024 0.000 1.196 98 W HN 0.233 nan 8.180 nan 0.000 0.536 99 F N 2.695 122.718 119.950 0.122 0.000 2.561 99 F HA 0.350 4.877 4.527 -0.000 0.000 0.321 99 F C -1.444 173.905 175.800 -0.752 0.000 1.065 99 F CA -2.693 54.925 58.000 -0.636 0.000 0.934 99 F CB 1.395 39.703 39.000 -1.154 0.000 1.215 99 F HN 0.043 nan 8.300 nan 0.000 0.471 100 P HA 0.140 nan 4.420 nan 0.000 0.254 100 P C -1.053 176.048 177.300 -0.332 0.000 1.494 100 P CA 0.351 63.051 63.100 -0.667 0.000 0.961 100 P CB -0.154 31.047 31.700 -0.831 0.000 1.493 101 F N -1.306 118.623 119.950 -0.035 0.000 2.745 101 F HA 0.690 5.217 4.527 0.000 0.000 0.316 101 F C -0.814 174.983 175.800 -0.005 0.000 1.155 101 F CA -1.812 56.161 58.000 -0.046 0.000 0.937 101 F CB 0.123 39.068 39.000 -0.091 0.000 1.361 101 F HN -0.236 nan 8.300 nan 0.000 0.472 102 N N -1.653 117.253 118.700 0.344 0.000 3.102 102 N HA 0.338 5.078 4.740 -0.000 0.000 0.299 102 N C 0.154 175.721 175.510 0.096 0.000 1.482 102 N CA -0.299 52.881 53.050 0.217 0.000 0.785 102 N CB 0.625 39.210 38.487 0.163 0.000 1.680 102 N HN 0.708 nan 8.380 nan 0.000 0.594 103 S N -1.155 114.557 115.700 0.019 0.000 2.528 103 S HA -0.120 4.349 4.470 -0.000 0.000 0.244 103 S C 0.996 175.565 174.600 -0.051 0.000 0.982 103 S CA 0.881 59.050 58.200 -0.051 0.000 0.953 103 S CB -0.719 62.447 63.200 -0.056 0.000 0.754 103 S HN 0.565 nan 8.310 nan 0.000 0.529 104 M N 1.166 120.756 119.600 -0.016 0.000 2.333 104 M HA 0.291 4.771 4.480 -0.000 0.000 0.257 104 M C 0.032 176.320 176.300 -0.020 0.000 1.078 104 M CA -0.048 55.240 55.300 -0.019 0.000 1.005 104 M CB 0.618 33.218 32.600 -0.001 0.000 1.444 104 M HN 0.026 nan 8.290 nan 0.000 0.496 105 S N 0.905 116.594 115.700 -0.019 0.000 2.481 105 S HA 0.073 4.543 4.470 -0.000 0.000 0.276 105 S C 1.354 175.894 174.600 -0.099 0.000 1.247 105 S CA -0.187 57.998 58.200 -0.026 0.000 1.053 105 S CB 0.947 64.173 63.200 0.042 0.000 0.925 105 S HN 0.544 nan 8.310 nan 0.000 0.491 106 S N 3.690 119.348 115.700 -0.070 0.000 2.389 106 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 106 S C 1.908 176.430 174.600 -0.131 0.000 1.052 106 S CA 1.350 59.500 58.200 -0.084 0.000 1.053 106 S CB -0.991 62.177 63.200 -0.052 0.000 0.886 106 S HN 0.855 nan 8.310 nan 0.000 0.456 107 G N 1.302 110.006 108.800 -0.161 0.000 2.708 107 G HA2 0.320 4.280 3.960 -0.000 0.000 0.210 107 G HA3 0.320 4.280 3.960 -0.000 0.000 0.210 107 G C 0.381 175.071 174.900 -0.350 0.000 1.141 107 G CA 0.662 45.633 45.100 -0.216 0.000 0.788 107 G HN 1.091 nan 8.290 nan 0.000 0.531 108 V N -4.518 115.166 119.914 -0.384 0.000 3.130 108 V HA 0.843 4.963 4.120 -0.000 0.000 0.310 108 V C -1.161 174.759 176.094 -0.291 0.000 1.158 108 V CA -1.591 60.439 62.300 -0.450 0.000 1.029 108 V CB 2.360 33.710 31.823 -0.789 0.000 1.057 108 V HN -0.044 nan 8.190 nan 0.000 0.436 109 K N 1.157 121.397 120.400 -0.268 0.000 2.482 109 K HA 0.560 4.880 4.320 -0.000 0.000 0.257 109 K C -1.426 175.058 176.600 -0.193 0.000 0.969 109 K CA -0.967 55.208 56.287 -0.187 0.000 0.842 109 K CB 2.971 35.388 32.500 -0.139 0.000 1.359 109 K HN 0.953 nan 8.250 nan 0.000 0.441 110 K N 0.904 121.215 120.400 -0.148 0.000 2.123 110 K HA 0.374 4.694 4.320 -0.000 0.000 0.259 110 K C -0.772 175.768 176.600 -0.101 0.000 0.960 110 K CA -0.795 55.405 56.287 -0.145 0.000 0.872 110 K CB 1.632 34.059 32.500 -0.122 0.000 1.079 110 K HN 0.665 nan 8.250 nan 0.000 0.440 111 E N 2.048 122.183 120.200 -0.107 0.000 2.314 111 E HA 0.253 4.603 4.350 -0.000 0.000 0.272 111 E C -1.299 175.293 176.600 -0.014 0.000 0.884 111 E CA -0.994 55.383 56.400 -0.039 0.000 0.753 111 E CB 1.052 30.725 29.700 -0.045 0.000 1.213 111 E HN 0.502 nan 8.360 nan 0.000 0.432 112 F N 2.016 121.930 119.950 -0.061 0.000 2.595 112 F HA 0.404 4.931 4.527 0.000 0.000 0.359 112 F C 0.520 176.334 175.800 0.023 0.000 1.147 112 F CA 1.882 59.853 58.000 -0.048 0.000 1.341 112 F CB 0.868 39.821 39.000 -0.079 0.000 1.104 112 F HN 0.647 nan 8.300 nan 0.000 0.603 113 G N 4.374 112.728 108.800 -0.743 0.000 2.378 113 G HA2 0.106 4.066 3.960 -0.000 0.000 0.306 113 G HA3 0.106 4.066 3.960 -0.000 0.000 0.306 113 G C -0.276 174.349 174.900 -0.459 0.000 1.413 113 G CA -0.635 44.380 45.100 -0.142 0.000 1.123 113 G HN 0.748 nan 8.290 nan 0.000 0.587 114 H N 1.512 120.438 119.070 -0.240 0.000 2.421 114 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 114 H C 2.161 177.350 175.328 -0.231 0.000 1.087 114 H CA 1.743 57.680 56.048 -0.186 0.000 1.330 114 H CB 0.483 30.251 29.762 0.009 0.000 1.388 114 H HN 0.711 nan 8.280 nan 0.000 0.526 115 E N 0.317 120.348 120.200 -0.283 0.000 2.403 115 E HA -0.013 4.337 4.350 -0.000 0.000 0.187 115 E C -0.735 175.496 176.600 -0.615 0.000 1.073 115 E CA -0.081 56.042 56.400 -0.463 0.000 0.888 115 E CB -0.481 28.865 29.700 -0.590 0.000 1.035 115 E HN 0.106 nan 8.360 nan 0.000 0.471 116 F N 1.142 121.020 119.950 -0.120 0.000 2.507 116 F HA 0.421 4.948 4.527 -0.000 0.000 0.325 116 F C -0.027 175.713 175.800 -0.100 0.000 1.116 116 F CA -1.142 56.793 58.000 -0.109 0.000 0.930 116 F CB 1.627 40.547 39.000 -0.132 0.000 1.146 116 F HN -0.236 nan 8.300 nan 0.000 0.447 117 D N 2.928 123.439 120.400 0.185 0.000 2.649 117 D HA 0.386 5.026 4.640 -0.000 0.000 0.249 117 D C -1.278 174.980 176.300 -0.071 0.000 1.112 117 D CA -0.388 53.614 54.000 0.003 0.000 0.850 117 D CB 2.871 43.696 40.800 0.041 0.000 1.399 117 D HN 0.347 nan 8.370 nan 0.000 0.503 118 L N 2.855 123.905 121.223 -0.287 0.000 2.309 118 L HA 0.461 4.801 4.340 -0.000 0.000 0.282 118 L C -1.719 174.806 176.870 -0.575 0.000 1.036 118 L CA -0.378 54.300 54.840 -0.271 0.000 0.806 118 L CB 0.720 42.679 42.059 -0.166 0.000 1.220 118 L HN 0.224 nan 8.230 nan 0.000 0.429 119 Y N 2.986 123.023 120.300 -0.438 0.000 2.332 119 Y HA 0.479 5.029 4.550 0.000 0.000 0.326 119 Y C -0.306 175.573 175.900 -0.035 0.000 0.978 119 Y CA -0.661 57.194 58.100 -0.409 0.000 1.205 119 Y CB 1.366 39.135 38.460 -1.151 0.000 1.131 119 Y HN 0.572 nan 8.280 nan 0.000 0.462 120 E N 1.797 122.184 120.200 0.311 0.000 2.197 120 E HA 0.188 4.538 4.350 -0.000 0.000 0.281 120 E C -0.795 176.107 176.600 0.504 0.000 0.995 120 E CA -0.979 55.650 56.400 0.381 0.000 0.808 120 E CB 1.132 30.940 29.700 0.179 0.000 1.093 120 E HN 0.430 nan 8.360 nan 0.000 0.394 121 N N 2.364 121.355 118.700 0.486 0.000 2.442 121 N HA -0.017 4.723 4.740 -0.000 0.000 0.265 121 N C 0.499 175.988 175.510 -0.035 0.000 1.138 121 N CA 0.163 53.212 53.050 -0.001 0.000 0.956 121 N CB 0.668 39.255 38.487 0.167 0.000 1.067 121 N HN 0.365 nan 8.380 nan 0.000 0.474 122 K N 1.870 122.160 120.400 -0.182 0.000 2.107 122 K HA -0.226 4.094 4.320 -0.000 0.000 0.211 122 K C 0.558 177.058 176.600 -0.167 0.000 1.049 122 K CA 1.636 57.835 56.287 -0.147 0.000 0.927 122 K CB -0.014 32.390 32.500 -0.159 0.000 0.714 122 K HN 0.651 nan 8.250 nan 0.000 0.452 123 D N -0.298 119.942 120.400 -0.266 0.000 2.271 123 D HA -0.163 4.476 4.640 -0.000 0.000 0.207 123 D C 0.679 176.529 176.300 -0.749 0.000 0.983 123 D CA 1.382 55.070 54.000 -0.520 0.000 0.878 123 D CB 0.053 40.426 40.800 -0.712 0.000 0.920 123 D HN 0.407 nan 8.370 nan 0.000 0.479 124 Y N -0.532 119.777 120.300 0.015 0.000 2.706 124 Y HA 0.356 4.906 4.550 -0.000 0.000 0.255 124 Y C 0.312 176.224 175.900 0.021 0.000 1.163 124 Y CA -0.365 57.756 58.100 0.034 0.000 1.174 124 Y CB 0.607 39.108 38.460 0.068 0.000 1.200 124 Y HN -0.226 nan 8.280 nan 0.000 0.544 125 I N 1.219 121.818 120.570 0.048 0.000 2.354 125 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 125 I C 0.323 176.431 176.117 -0.016 0.000 1.007 125 I CA -0.881 60.421 61.300 0.004 0.000 1.167 125 I CB 1.049 39.012 38.000 -0.061 0.000 1.320 125 I HN 0.061 nan 8.210 nan 0.000 0.458 126 R N 4.865 125.373 120.500 0.014 0.000 2.504 126 R HA -0.143 4.196 4.340 -0.000 0.000 0.302 126 R C 0.586 176.932 176.300 0.076 0.000 0.893 126 R CA 0.372 56.495 56.100 0.039 0.000 1.138 126 R CB 0.281 30.614 30.300 0.055 0.000 0.880 126 R HN 0.736 nan 8.270 nan 0.000 0.415 127 N N 2.906 121.654 118.700 0.079 0.000 2.268 127 N HA 0.010 4.750 4.740 -0.000 0.000 0.204 127 N C -0.127 175.460 175.510 0.128 0.000 1.124 127 N CA -0.339 52.797 53.050 0.144 0.000 0.838 127 N CB -0.077 38.446 38.487 0.061 0.000 0.994 127 N HN 0.481 nan 8.380 nan 0.000 0.489 128 c N -1.664 116.995 118.600 0.098 0.000 2.630 128 c HA 0.765 5.335 4.570 -0.000 0.000 0.346 128 c C -0.010 174.105 174.090 0.042 0.000 1.245 128 c CA -1.566 54.783 56.329 0.033 0.000 1.804 128 c CB -0.031 42.488 42.510 0.015 0.000 2.279 128 c HN 0.129 nan 8.230 nan 0.000 0.498 129 I N 1.401 121.960 120.570 -0.019 0.000 2.359 129 I HA 0.470 4.640 4.170 -0.000 0.000 0.294 129 I C -0.048 176.076 176.117 0.012 0.000 0.987 129 I CA -1.288 60.005 61.300 -0.012 0.000 1.225 129 I CB 0.990 38.940 38.000 -0.083 0.000 1.366 129 I HN 0.585 nan 8.210 nan 0.000 0.466 130 I N 7.690 128.281 120.570 0.035 0.000 2.312 130 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 130 I C 1.263 177.395 176.117 0.025 0.000 1.031 130 I CA 0.069 61.387 61.300 0.030 0.000 1.293 130 I CB 0.159 38.182 38.000 0.039 0.000 1.403 130 I HN 0.857 nan 8.210 nan 0.000 0.484 131 G N 6.602 115.412 108.800 0.016 0.000 2.651 131 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.315 131 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.315 131 G C 0.947 175.855 174.900 0.015 0.000 1.258 131 G CA 0.669 45.778 45.100 0.015 0.000 1.002 131 G HN 0.637 nan 8.290 nan 0.000 0.551 132 K N 0.875 121.289 120.400 0.023 0.000 2.025 132 K HA 0.247 4.567 4.320 -0.000 0.000 0.207 132 K C 2.071 178.691 176.600 0.032 0.000 1.049 132 K CA 1.694 57.998 56.287 0.028 0.000 0.933 132 K CB -0.327 32.195 32.500 0.038 0.000 0.714 132 K HN 1.823 nan 8.250 nan 0.000 0.438 133 G N 0.072 108.898 108.800 0.044 0.000 2.227 133 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.168 133 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.168 133 G C 0.674 175.628 174.900 0.090 0.000 1.006 133 G CA 0.216 45.351 45.100 0.059 0.000 0.684 133 G HN 0.179 nan 8.290 nan 0.000 0.489 134 R N 1.229 121.774 120.500 0.075 0.000 2.185 134 R HA -0.158 4.182 4.340 -0.000 0.000 0.247 134 R C 2.539 178.876 176.300 0.061 0.000 1.159 134 R CA 2.444 58.587 56.100 0.071 0.000 0.988 134 R CB -0.174 30.166 30.300 0.066 0.000 0.871 134 R HN 0.690 nan 8.270 nan 0.000 0.458 135 S N -1.356 114.385 115.700 0.069 0.000 2.556 135 S HA -0.027 4.442 4.470 -0.000 0.000 0.216 135 S C 0.232 174.873 174.600 0.068 0.000 0.970 135 S CA -0.765 57.465 58.200 0.050 0.000 0.912 135 S CB -0.142 63.082 63.200 0.039 0.000 0.790 135 S HN 0.344 nan 8.310 nan 0.000 0.504 136 Y N 3.041 123.325 120.300 -0.027 0.000 2.702 136 Y HA 0.239 4.789 4.550 -0.000 0.000 0.336 136 Y C 0.758 176.627 175.900 -0.052 0.000 1.235 136 Y CA 0.164 58.243 58.100 -0.036 0.000 1.492 136 Y CB 0.553 38.992 38.460 -0.035 0.000 1.308 136 Y HN 0.009 nan 8.280 nan 0.000 0.589 137 K N 4.223 124.171 120.400 -0.754 0.000 2.586 137 K HA 0.229 4.549 4.320 -0.000 0.000 0.198 137 K C 0.585 176.683 176.600 -0.835 0.000 1.170 137 K CA 0.422 56.342 56.287 -0.612 0.000 1.069 137 K CB 0.494 32.818 32.500 -0.292 0.000 0.944 137 K HN 0.858 nan 8.250 nan 0.000 0.572 138 G N 1.165 109.040 108.800 -1.542 0.000 2.590 138 G HA2 0.056 4.016 3.960 -0.000 0.000 0.276 138 G HA3 0.056 4.016 3.960 -0.000 0.000 0.276 138 G C 0.713 175.205 174.900 -0.680 0.000 1.337 138 G CA 0.564 45.135 45.100 -0.882 0.000 1.030 138 G HN 0.149 nan 8.290 nan 0.000 0.534 139 T N -3.122 111.203 114.554 -0.381 0.000 3.084 139 T HA 0.288 4.637 4.350 -0.000 0.000 0.270 139 T C 0.529 175.205 174.700 -0.040 0.000 1.008 139 T CA -0.329 61.473 62.100 -0.498 0.000 0.900 139 T CB 0.063 68.689 68.868 -0.404 0.000 1.084 139 T HN 0.261 nan 8.240 nan 0.000 0.538 140 V N 3.673 123.655 119.914 0.114 0.000 2.617 140 V HA 0.262 4.382 4.120 -0.000 0.000 0.304 140 V C 0.958 177.183 176.094 0.218 0.000 1.040 140 V CA 0.775 63.175 62.300 0.167 0.000 1.149 140 V CB 0.495 32.420 31.823 0.171 0.000 0.914 140 V HN 0.779 nan 8.190 nan 0.000 0.487 141 S N 3.990 119.796 115.700 0.177 0.000 2.941 141 S HA 0.535 5.005 4.470 -0.000 0.000 0.248 141 S C -0.630 174.019 174.600 0.081 0.000 0.962 141 S CA -0.469 57.833 58.200 0.169 0.000 1.092 141 S CB -0.161 63.178 63.200 0.232 0.000 1.113 141 S HN 0.453 nan 8.310 nan 0.000 0.512 142 I N 2.090 122.696 120.570 0.060 0.000 2.619 142 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 142 I C 0.253 176.381 176.117 0.018 0.000 1.100 142 I CA -0.734 60.585 61.300 0.031 0.000 1.043 142 I CB 2.630 40.649 38.000 0.031 0.000 1.239 142 I HN 0.340 nan 8.210 nan 0.000 0.420 143 T N 0.792 115.350 114.554 0.007 0.000 2.868 143 T HA 0.146 4.496 4.350 -0.000 0.000 0.292 143 T C 0.985 175.685 174.700 -0.000 0.000 1.028 143 T CA -0.579 61.523 62.100 0.004 0.000 1.059 143 T CB 1.262 70.127 68.868 -0.004 0.000 0.991 143 T HN 0.664 nan 8.240 nan 0.000 0.531 144 K N 1.135 121.534 120.400 -0.001 0.000 2.304 144 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 144 K C 1.711 178.306 176.600 -0.009 0.000 1.044 144 K CA 2.075 58.358 56.287 -0.007 0.000 0.932 144 K CB -0.650 31.846 32.500 -0.007 0.000 0.735 144 K HN 0.754 nan 8.250 nan 0.000 0.468 145 S N -2.427 113.266 115.700 -0.010 0.000 2.663 145 S HA 0.370 4.840 4.470 -0.000 0.000 0.243 145 S C 0.994 175.590 174.600 -0.007 0.000 1.009 145 S CA -0.083 58.111 58.200 -0.011 0.000 0.988 145 S CB 0.446 63.636 63.200 -0.017 0.000 0.896 145 S HN 0.540 nan 8.310 nan 0.000 0.502 146 G N 2.072 110.871 108.800 -0.003 0.000 2.175 146 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.244 146 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.244 146 G C 0.028 174.931 174.900 0.004 0.000 0.982 146 G CA 0.023 45.124 45.100 0.001 0.000 0.641 146 G HN 0.898 nan 8.290 nan 0.000 0.527 147 I N -1.142 119.430 120.570 0.002 0.000 2.385 147 I HA 0.602 4.772 4.170 -0.000 0.000 0.294 147 I C 0.467 176.589 176.117 0.008 0.000 0.988 147 I CA -1.109 60.194 61.300 0.006 0.000 1.265 147 I CB 1.427 39.431 38.000 0.006 0.000 1.388 147 I HN 0.060 nan 8.210 nan 0.000 0.480 148 K N 4.912 125.319 120.400 0.011 0.000 2.412 148 K HA 0.198 4.518 4.320 -0.000 0.000 0.281 148 K C -0.571 176.027 176.600 -0.002 0.000 1.027 148 K CA -0.388 55.906 56.287 0.011 0.000 0.989 148 K CB 0.619 33.128 32.500 0.015 0.000 0.935 148 K HN 0.791 nan 8.250 nan 0.000 0.475 149 c N 3.560 122.148 118.600 -0.021 0.000 2.676 149 c HA 0.040 4.610 4.570 -0.000 0.000 0.416 149 c C 0.708 174.748 174.090 -0.083 0.000 1.299 149 c CA -0.422 55.862 56.329 -0.076 0.000 2.048 149 c CB 0.283 42.715 42.510 -0.130 0.000 2.713 149 c HN 0.807 nan 8.230 nan 0.000 0.624 150 Q N 2.713 122.457 119.800 -0.094 0.000 2.354 150 Q HA 0.279 4.618 4.340 -0.000 0.000 0.244 150 Q C -2.437 173.451 176.000 -0.186 0.000 0.969 150 Q CA -1.019 54.749 55.803 -0.058 0.000 0.885 150 Q CB 0.769 29.538 28.738 0.052 0.000 1.241 150 Q HN 0.437 nan 8.270 nan 0.000 0.461 151 P HA 0.018 nan 4.420 nan 0.000 0.280 151 P C -0.646 176.620 177.300 -0.056 0.000 1.244 151 P CA -0.110 62.926 63.100 -0.107 0.000 0.784 151 P CB 0.346 32.040 31.700 -0.010 0.000 0.913 152 W N 1.383 122.730 121.300 0.078 0.000 2.321 152 W HA -0.143 4.517 4.660 -0.000 0.000 0.306 152 W C 1.694 178.391 176.519 0.297 0.000 1.217 152 W CA 1.325 58.782 57.345 0.187 0.000 1.257 152 W CB -1.297 28.222 29.460 0.098 0.000 1.145 152 W HN 0.241 nan 8.180 nan 0.000 0.509 153 S N -0.065 115.858 115.700 0.370 0.000 2.763 153 S HA 0.129 4.599 4.470 -0.000 0.000 0.237 153 S C 0.243 174.931 174.600 0.146 0.000 0.966 153 S CA -0.101 58.243 58.200 0.241 0.000 1.017 153 S CB -0.309 62.995 63.200 0.173 0.000 0.780 153 S HN 0.089 nan 8.310 nan 0.000 0.476 154 S N 0.572 116.371 115.700 0.165 0.000 2.566 154 S HA 0.558 5.028 4.470 -0.000 0.000 0.298 154 S C 0.398 175.034 174.600 0.060 0.000 1.083 154 S CA -0.690 57.562 58.200 0.086 0.000 0.978 154 S CB 0.754 63.995 63.200 0.068 0.000 1.073 154 S HN 0.130 nan 8.310 nan 0.000 0.491 155 M N 3.159 122.756 119.600 -0.005 0.000 2.346 155 M HA 0.444 4.923 4.480 -0.000 0.000 0.280 155 M C -0.615 175.669 176.300 -0.027 0.000 1.075 155 M CA 0.325 55.596 55.300 -0.048 0.000 0.989 155 M CB -0.558 31.997 32.600 -0.076 0.000 1.447 155 M HN 0.489 nan 8.290 nan 0.000 0.511 156 I N 0.505 121.066 120.570 -0.016 0.000 2.509 156 I HA 0.259 4.429 4.170 -0.000 0.000 0.293 156 I C -1.669 174.424 176.117 -0.041 0.000 1.020 156 I CA -1.738 59.533 61.300 -0.049 0.000 1.088 156 I CB 2.779 40.754 38.000 -0.041 0.000 1.267 156 I HN -0.137 nan 8.210 nan 0.000 0.430 157 P HA -0.037 nan 4.420 nan 0.000 0.225 157 P C -0.513 176.531 177.300 -0.427 0.000 1.156 157 P CA 1.143 64.060 63.100 -0.305 0.000 0.787 157 P CB 0.106 31.535 31.700 -0.452 0.000 0.802 158 H N -1.107 117.960 119.070 -0.006 0.000 2.472 158 H HA 0.385 4.941 4.556 -0.000 0.000 0.338 158 H C -0.024 175.258 175.328 -0.076 0.000 1.133 158 H CA -0.810 55.216 56.048 -0.037 0.000 1.216 158 H CB 1.092 30.830 29.762 -0.040 0.000 1.497 158 H HN -0.079 nan 8.280 nan 0.000 0.500 159 E N 3.490 123.718 120.200 0.047 0.000 2.197 159 E HA 0.205 4.555 4.350 -0.000 0.000 0.281 159 E C -0.779 175.805 176.600 -0.028 0.000 0.995 159 E CA -0.684 55.696 56.400 -0.034 0.000 0.808 159 E CB 0.612 30.303 29.700 -0.014 0.000 1.093 159 E HN 0.839 nan 8.360 nan 0.000 0.394 160 H N 0.446 119.456 119.070 -0.100 0.000 2.933 160 H HA 0.273 4.829 4.556 -0.000 0.000 0.310 160 H C -0.746 174.654 175.328 0.119 0.000 1.351 160 H CA -0.471 55.580 56.048 0.005 0.000 1.137 160 H CB 0.994 30.658 29.762 -0.163 0.000 1.853 160 H HN 0.387 nan 8.280 nan 0.000 0.539 161 S N -0.588 115.277 115.700 0.275 0.000 2.629 161 S HA 0.209 4.679 4.470 -0.000 0.000 0.236 161 S C -0.230 174.556 174.600 0.310 0.000 1.010 161 S CA -0.605 57.676 58.200 0.134 0.000 0.981 161 S CB -0.489 62.724 63.200 0.021 0.000 0.919 161 S HN 0.320 nan 8.310 nan 0.000 0.514 162 F N 3.189 123.630 119.950 0.818 0.000 2.662 162 F HA 0.398 4.925 4.527 -0.000 0.000 0.365 162 F C 0.341 176.492 175.800 0.584 0.000 1.222 162 F CA -0.388 58.005 58.000 0.654 0.000 1.315 162 F CB -0.416 38.960 39.000 0.626 0.000 1.711 162 F HN 0.131 nan 8.300 nan 0.000 0.651 163 L N 2.572 124.130 121.223 0.559 0.000 2.360 163 L HA 0.293 4.633 4.340 -0.000 0.000 0.271 163 L C -1.267 175.819 176.870 0.360 0.000 1.057 163 L CA -1.996 53.076 54.840 0.387 0.000 0.803 163 L CB 1.343 43.541 42.059 0.232 0.000 1.207 163 L HN 0.071 nan 8.230 nan 0.000 0.445 164 P HA -0.139 nan 4.420 nan 0.000 0.216 164 P C 1.481 178.872 177.300 0.152 0.000 1.150 164 P CA 1.086 64.280 63.100 0.157 0.000 0.843 164 P CB 0.282 32.035 31.700 0.088 0.000 0.787 165 S N -0.979 114.795 115.700 0.123 0.000 2.402 165 S HA -0.125 4.344 4.470 -0.000 0.000 0.233 165 S C 1.730 176.341 174.600 0.018 0.000 1.030 165 S CA 1.622 59.860 58.200 0.063 0.000 1.003 165 S CB -0.777 62.456 63.200 0.054 0.000 0.813 165 S HN 0.202 nan 8.310 nan 0.000 0.477 166 S N -0.567 115.154 115.700 0.035 0.000 2.540 166 S HA 0.265 4.734 4.470 -0.000 0.000 0.218 166 S C -0.550 173.713 174.600 -0.562 0.000 0.977 166 S CA -0.235 57.823 58.200 -0.237 0.000 0.918 166 S CB 0.172 63.208 63.200 -0.275 0.000 0.806 166 S HN 0.521 nan 8.310 nan 0.000 0.496 167 Y N 1.659 121.972 120.300 0.021 0.000 2.497 167 Y HA 0.371 4.921 4.550 -0.000 0.000 0.333 167 Y C 0.291 176.183 175.900 -0.015 0.000 1.046 167 Y CA -1.029 57.078 58.100 0.012 0.000 1.160 167 Y CB 0.151 38.626 38.460 0.025 0.000 1.123 167 Y HN -0.088 nan 8.280 nan 0.000 0.638 168 R N -0.115 120.422 120.500 0.062 0.000 2.774 168 R HA 0.335 4.675 4.340 -0.000 0.000 0.269 168 R C 1.321 177.642 176.300 0.035 0.000 1.068 168 R CA 0.811 56.932 56.100 0.036 0.000 1.180 168 R CB 0.212 30.516 30.300 0.007 0.000 1.077 168 R HN 0.809 nan 8.270 nan 0.000 0.513 169 G N 0.818 109.627 108.800 0.014 0.000 2.200 169 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.268 169 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.268 169 G C 0.684 175.584 174.900 0.001 0.000 0.986 169 G CA 0.621 45.723 45.100 0.004 0.000 0.677 169 G HN 0.471 nan 8.290 nan 0.000 0.532 170 K N 0.204 120.607 120.400 0.005 0.000 2.358 170 K HA 0.191 4.511 4.320 -0.000 0.000 0.197 170 K C 0.846 177.372 176.600 -0.124 0.000 1.025 170 K CA 0.364 56.631 56.287 -0.033 0.000 1.104 170 K CB 0.214 32.725 32.500 0.018 0.000 0.855 170 K HN 0.377 nan 8.250 nan 0.000 0.531 171 D N 1.026 121.367 120.400 -0.098 0.000 2.689 171 D HA -0.182 4.458 4.640 -0.000 0.000 0.237 171 D C -0.816 175.361 176.300 -0.205 0.000 1.148 171 D CA 0.302 54.240 54.000 -0.103 0.000 0.656 171 D CB -1.278 39.476 40.800 -0.077 0.000 1.050 171 D HN 0.175 nan 8.370 nan 0.000 0.426 172 L N 0.926 121.938 121.223 -0.352 0.000 2.437 172 L HA 0.141 4.481 4.340 -0.000 0.000 0.243 172 L C 0.768 177.445 176.870 -0.321 0.000 1.346 172 L CA -0.113 54.261 54.840 -0.776 0.000 1.233 172 L CB -0.117 41.384 42.059 -0.930 0.000 1.436 172 L HN 0.077 nan 8.230 nan 0.000 0.416 173 Q N 0.733 120.474 119.800 -0.098 0.000 2.297 173 Q HA 0.420 4.759 4.340 -0.000 0.000 0.269 173 Q C 0.466 176.400 176.000 -0.110 0.000 1.051 173 Q CA -0.752 55.054 55.803 0.006 0.000 0.869 173 Q CB 1.950 30.712 28.738 0.040 0.000 1.346 173 Q HN 0.214 nan 8.270 nan 0.000 0.457 174 E N 1.393 121.495 120.200 -0.163 0.000 3.304 174 E HA -0.256 4.094 4.350 -0.000 0.000 0.365 174 E C 0.259 176.750 176.600 -0.182 0.000 1.512 174 E CA 1.741 57.941 56.400 -0.334 0.000 1.642 174 E CB -1.020 28.101 29.700 -0.965 0.000 1.738 174 E HN 0.944 nan 8.360 nan 0.000 0.483 175 N N 0.590 119.080 118.700 -0.351 0.000 2.571 175 N HA 0.065 4.805 4.740 -0.000 0.000 0.298 175 N C -1.101 174.411 175.510 0.003 0.000 1.671 175 N CA -0.145 52.800 53.050 -0.175 0.000 0.900 175 N CB -0.248 38.156 38.487 -0.138 0.000 1.365 175 N HN 0.114 nan 8.380 nan 0.000 0.493 176 Y N 0.411 120.877 120.300 0.278 0.000 2.319 176 Y HA 0.276 4.826 4.550 -0.001 0.000 0.328 176 Y C 1.223 177.306 175.900 0.306 0.000 1.133 176 Y CA -1.590 56.648 58.100 0.230 0.000 1.265 176 Y CB 0.467 39.010 38.460 0.137 0.000 1.218 176 Y HN 0.091 nan 8.280 nan 0.000 0.508 177 c N 6.215 125.025 118.600 0.350 0.000 2.592 177 c HA 0.195 4.765 4.570 -0.000 0.000 0.408 177 c C 0.727 174.941 174.090 0.206 0.000 1.436 177 c CA -0.298 56.145 56.329 0.191 0.000 1.595 177 c CB -1.550 41.045 42.510 0.141 0.000 2.487 177 c HN 0.654 nan 8.230 nan 0.000 0.610 178 R N 2.667 123.151 120.500 -0.027 0.000 2.905 178 R HA 0.404 4.744 4.340 -0.000 0.000 0.260 178 R C -0.586 175.510 176.300 -0.341 0.000 1.086 178 R CA -0.744 55.257 56.100 -0.165 0.000 0.978 178 R CB 1.120 31.168 30.300 -0.421 0.000 1.215 178 R HN 0.554 nan 8.270 nan 0.000 0.480 179 N N 1.065 119.685 118.700 -0.133 0.000 2.672 179 N HA 0.254 4.994 4.740 -0.000 0.000 0.295 179 N C -2.198 173.360 175.510 0.080 0.000 1.924 179 N CA -1.718 51.369 53.050 0.061 0.000 0.851 179 N CB 0.677 39.238 38.487 0.124 0.000 1.281 179 N HN 0.140 nan 8.380 nan 0.000 0.494 180 P HA -0.087 nan 4.420 nan 0.000 0.218 180 P C 0.728 178.173 177.300 0.242 0.000 1.146 180 P CA 1.130 64.269 63.100 0.065 0.000 0.813 180 P CB 0.416 32.021 31.700 -0.158 0.000 0.778 181 R N -2.002 118.662 120.500 0.274 0.000 2.432 181 R HA 0.309 4.649 4.340 -0.000 0.000 0.260 181 R C 1.390 177.786 176.300 0.159 0.000 0.935 181 R CA 0.472 56.721 56.100 0.250 0.000 1.080 181 R CB -0.962 29.504 30.300 0.277 0.000 1.155 181 R HN 0.162 nan 8.270 nan 0.000 0.531 182 G N 1.998 110.884 108.800 0.144 0.000 2.244 182 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.274 182 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.274 182 G C -0.075 174.872 174.900 0.079 0.000 1.002 182 G CA 0.538 45.698 45.100 0.101 0.000 0.740 182 G HN 0.426 nan 8.290 nan 0.000 0.516 183 E N 0.169 120.416 120.200 0.079 0.000 2.414 183 E HA 0.124 4.474 4.350 -0.000 0.000 0.263 183 E C 1.009 177.619 176.600 0.017 0.000 1.000 183 E CA -0.050 56.363 56.400 0.023 0.000 0.914 183 E CB 0.455 30.131 29.700 -0.041 0.000 0.948 183 E HN 0.570 nan 8.360 nan 0.000 0.444 184 E N 1.898 122.100 120.200 0.004 0.000 2.483 184 E HA -0.191 4.159 4.350 -0.000 0.000 0.205 184 E C 1.516 178.116 176.600 0.000 0.000 1.075 184 E CA 0.565 56.967 56.400 0.004 0.000 0.889 184 E CB -0.165 29.534 29.700 -0.002 0.000 0.816 184 E HN 0.707 nan 8.360 nan 0.000 0.567 185 G N 0.614 109.410 108.800 -0.006 0.000 2.603 185 G HA2 0.255 4.215 3.960 -0.000 0.000 0.214 185 G HA3 0.255 4.215 3.960 -0.000 0.000 0.214 185 G C 0.701 175.624 174.900 0.039 0.000 1.140 185 G CA 0.226 45.327 45.100 0.001 0.000 0.800 185 G HN 0.470 nan 8.290 nan 0.000 0.533 186 G N -0.554 108.286 108.800 0.067 0.000 2.663 186 G HA2 0.012 3.972 3.960 -0.000 0.000 0.686 186 G HA3 0.012 3.972 3.960 -0.000 0.000 0.686 186 G C -2.957 172.033 174.900 0.150 0.000 1.288 186 G CA -0.697 44.443 45.100 0.067 0.000 0.836 186 G HN 0.203 nan 8.290 nan 0.000 0.584 187 P HA 0.236 nan 4.420 nan 0.000 0.264 187 P C 0.339 177.713 177.300 0.123 0.000 1.173 187 P CA 0.898 64.024 63.100 0.044 0.000 0.761 187 P CB 0.200 31.842 31.700 -0.095 0.000 0.794 188 W N 1.567 122.854 121.300 -0.021 0.000 3.069 188 W HA 0.654 5.314 4.660 -0.000 0.000 0.390 188 W C -1.531 174.943 176.519 -0.075 0.000 1.130 188 W CA -0.940 56.367 57.345 -0.064 0.000 1.138 188 W CB 0.450 29.840 29.460 -0.117 0.000 1.497 188 W HN 0.673 nan 8.180 nan 0.000 0.600 189 c N -0.755 117.821 118.600 -0.041 0.000 3.302 189 c HA 0.665 5.235 4.570 -0.000 0.000 0.347 189 c C -0.938 172.962 174.090 -0.317 0.000 1.218 189 c CA -0.924 55.090 56.329 -0.525 0.000 1.234 189 c CB 0.475 42.736 42.510 -0.415 0.000 1.551 189 c HN 0.500 nan 8.230 nan 0.000 0.501 190 F N 2.178 121.891 119.950 -0.395 0.000 2.471 190 F HA 0.482 5.009 4.527 -0.001 0.000 0.353 190 F C 1.421 177.121 175.800 -0.167 0.000 1.113 190 F CA 0.633 58.510 58.000 -0.205 0.000 1.262 190 F CB 0.968 39.799 39.000 -0.281 0.000 1.146 190 F HN 0.719 nan 8.300 nan 0.000 0.578 191 T N 1.269 115.882 114.554 0.099 0.000 2.922 191 T HA 0.166 4.516 4.350 -0.000 0.000 0.285 191 T C 1.136 175.948 174.700 0.186 0.000 1.005 191 T CA -0.244 61.910 62.100 0.091 0.000 1.061 191 T CB 1.315 70.216 68.868 0.055 0.000 1.007 191 T HN 0.698 nan 8.240 nan 0.000 0.502 192 S N 1.594 117.351 115.700 0.096 0.000 2.461 192 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 192 S C 0.917 175.563 174.600 0.076 0.000 1.005 192 S CA 0.019 58.263 58.200 0.073 0.000 0.942 192 S CB -0.254 62.965 63.200 0.031 0.000 0.776 192 S HN 0.639 nan 8.310 nan 0.000 0.514 193 N N 3.275 122.033 118.700 0.097 0.000 2.420 193 N HA 0.209 4.949 4.740 -0.000 0.000 0.262 193 N C -2.204 173.394 175.510 0.147 0.000 1.144 193 N CA -1.801 51.298 53.050 0.082 0.000 0.952 193 N CB 1.338 39.859 38.487 0.056 0.000 1.081 193 N HN 0.019 nan 8.380 nan 0.000 0.480 194 P HA -0.080 nan 4.420 nan 0.000 0.221 194 P C 0.605 177.982 177.300 0.128 0.000 1.145 194 P CA 0.969 64.068 63.100 -0.002 0.000 0.795 194 P CB 0.455 32.120 31.700 -0.057 0.000 0.775 195 E N -1.002 119.255 120.200 0.095 0.000 2.358 195 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 195 E C -0.035 176.604 176.600 0.064 0.000 1.010 195 E CA 0.414 56.856 56.400 0.069 0.000 0.856 195 E CB 0.031 29.748 29.700 0.030 0.000 0.795 195 E HN -0.015 nan 8.360 nan 0.000 0.504 196 V N 1.018 120.983 119.914 0.085 0.000 2.443 196 V HA 0.319 4.439 4.120 -0.000 0.000 0.293 196 V C 0.922 176.951 176.094 -0.107 0.000 1.021 196 V CA -0.655 61.622 62.300 -0.037 0.000 0.848 196 V CB 1.656 33.441 31.823 -0.064 0.000 0.998 196 V HN 0.016 nan 8.190 nan 0.000 0.424 197 R N 3.618 123.939 120.500 -0.298 0.000 2.061 197 R HA 0.002 4.342 4.340 -0.000 0.000 0.230 197 R C 0.219 176.359 176.300 -0.267 0.000 1.140 197 R CA 1.642 57.343 56.100 -0.664 0.000 0.940 197 R CB 0.176 30.388 30.300 -0.147 0.000 0.839 197 R HN 0.783 nan 8.270 nan 0.000 0.429 198 Y N -2.380 117.835 120.300 -0.141 0.000 2.615 198 Y HA 0.664 5.213 4.550 -0.000 0.000 0.341 198 Y C -1.309 174.544 175.900 -0.078 0.000 1.089 198 Y CA -1.479 56.554 58.100 -0.113 0.000 1.049 198 Y CB 1.327 39.650 38.460 -0.229 0.000 1.296 198 Y HN 0.029 nan 8.280 nan 0.000 0.470 199 E N 0.920 121.172 120.200 0.086 0.000 2.380 199 E HA 0.525 4.875 4.350 -0.000 0.000 0.281 199 E C -1.691 174.999 176.600 0.149 0.000 0.999 199 E CA -0.960 55.459 56.400 0.030 0.000 0.800 199 E CB 2.657 32.326 29.700 -0.052 0.000 1.228 199 E HN 0.742 nan 8.360 nan 0.000 0.436 200 V N 0.791 120.779 119.914 0.124 0.000 3.051 200 V HA 0.251 4.371 4.120 -0.000 0.000 0.306 200 V C 0.375 176.509 176.094 0.067 0.000 1.083 200 V CA -0.614 61.767 62.300 0.135 0.000 1.104 200 V CB 0.444 32.317 31.823 0.083 0.000 1.027 200 V HN 0.704 nan 8.190 nan 0.000 0.483 201 c N 1.570 120.197 118.600 0.044 0.000 2.365 201 c HA 0.329 4.899 4.570 -0.000 0.000 0.349 201 c C 0.909 174.979 174.090 -0.033 0.000 1.191 201 c CA -0.463 55.864 56.329 -0.003 0.000 2.114 201 c CB 0.837 43.334 42.510 -0.021 0.000 2.367 201 c HN 0.914 nan 8.230 nan 0.000 0.530 202 D N 1.813 122.192 120.400 -0.035 0.000 2.934 202 D HA 0.185 4.825 4.640 -0.000 0.000 0.237 202 D C -0.079 176.178 176.300 -0.070 0.000 1.158 202 D CA 0.264 54.239 54.000 -0.042 0.000 0.971 202 D CB -0.205 40.579 40.800 -0.026 0.000 1.123 202 D HN 0.456 nan 8.370 nan 0.000 0.467 203 I N 2.434 122.934 120.570 -0.117 0.000 2.322 203 I HA 0.166 4.336 4.170 -0.000 0.000 0.292 203 I C -1.790 174.251 176.117 -0.126 0.000 1.060 203 I CA -1.738 59.454 61.300 -0.180 0.000 1.309 203 I CB 0.867 38.644 38.000 -0.372 0.000 1.415 203 I HN -0.100 nan 8.210 nan 0.000 0.492 204 P HA 0.040 nan 4.420 nan 0.000 0.269 204 P C -0.616 176.652 177.300 -0.053 0.000 1.209 204 P CA -0.341 62.726 63.100 -0.055 0.000 0.776 204 P CB 0.475 32.153 31.700 -0.036 0.000 0.876 205 Q N 1.291 121.070 119.800 -0.035 0.000 2.327 205 Q HA 0.120 4.459 4.340 -0.000 0.000 0.254 205 Q C 0.545 176.538 176.000 -0.012 0.000 0.952 205 Q CA 0.106 55.895 55.803 -0.024 0.000 0.884 205 Q CB 0.306 29.034 28.738 -0.016 0.000 1.224 205 Q HN 0.477 nan 8.270 nan 0.000 0.422 206 c N 0.551 119.150 118.600 -0.002 0.000 2.436 206 c HA -0.113 4.457 4.570 -0.000 0.000 0.277 206 c C 2.215 176.307 174.090 0.005 0.000 1.241 206 c CA 1.352 57.684 56.329 0.006 0.000 1.721 206 c CB -0.898 41.621 42.510 0.015 0.000 2.043 206 c HN 0.976 nan 8.230 nan 0.000 0.472 207 S N -0.695 115.007 115.700 0.005 0.000 2.558 207 S HA 0.205 4.675 4.470 -0.000 0.000 0.217 207 S C 0.139 174.740 174.600 0.002 0.000 0.975 207 S CA 0.212 58.414 58.200 0.004 0.000 0.912 207 S CB 0.002 63.206 63.200 0.006 0.000 0.776 207 S HN 0.773 nan 8.310 nan 0.000 0.526 208 E N 0.000 120.199 120.200 -0.001 0.000 2.725 208 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 208 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 208 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440