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_A 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 0.000 176.350 176.094 0.426 0.000 1.182 39 V CA 0.000 62.486 62.300 0.310 0.000 1.235 39 V CB 0.000 31.871 31.823 0.079 0.000 1.184 40 H N 1.439 120.681 119.070 0.286 0.000 2.539 40 H HA 0.225 4.781 4.556 0.001 0.000 0.267 40 H C 1.097 176.554 175.328 0.215 0.000 0.982 40 H CA 0.748 56.940 56.048 0.241 0.000 1.146 40 H CB 0.031 29.888 29.762 0.158 0.000 1.382 40 H HN 0.795 nan 8.280 nan 0.000 0.577 41 E N 0.142 120.153 120.200 -0.315 0.000 2.370 41 E HA 0.208 4.559 4.350 0.001 0.000 0.194 41 E C -1.059 175.295 176.600 -0.408 0.000 1.057 41 E CA -0.471 55.685 56.400 -0.407 0.000 1.011 41 E CB -0.096 29.330 29.700 -0.457 0.000 1.132 41 E HN 0.145 nan 8.360 nan 0.000 0.450 42 F N 0.737 120.709 119.950 0.037 0.000 2.599 42 F HA 0.362 4.890 4.527 0.001 0.000 0.311 42 F C -0.164 175.697 175.800 0.101 0.000 1.076 42 F CA -1.308 56.753 58.000 0.103 0.000 0.937 42 F CB 1.986 41.106 39.000 0.200 0.000 1.282 42 F HN -0.210 nan 8.300 nan 0.000 0.460 43 K N 2.829 123.361 120.400 0.220 0.000 2.248 43 K HA 0.271 4.592 4.320 0.001 0.000 0.281 43 K C -0.676 175.968 176.600 0.073 0.000 1.054 43 K CA -0.538 55.822 56.287 0.121 0.000 0.903 43 K CB 0.812 33.298 32.500 -0.023 0.000 1.077 43 K HN 0.674 nan 8.250 nan 0.000 0.474 44 K N 2.691 123.120 120.400 0.048 0.000 2.248 44 K HA 0.158 4.479 4.320 0.001 0.000 0.281 44 K C -1.196 175.329 176.600 -0.124 0.000 1.054 44 K CA -0.370 55.793 56.287 -0.208 0.000 0.903 44 K CB 1.105 33.492 32.500 -0.189 0.000 1.077 44 K HN 0.417 nan 8.250 nan 0.000 0.474 45 S N 2.794 118.372 115.700 -0.204 0.000 2.594 45 S HA 0.403 4.874 4.470 0.001 0.000 0.322 45 S C -0.595 173.940 174.600 -0.109 0.000 1.085 45 S CA -0.788 57.358 58.200 -0.090 0.000 1.116 45 S CB 1.409 64.577 63.200 -0.055 0.000 0.979 45 S HN 0.771 nan 8.310 nan 0.000 0.465 46 A N 3.040 125.828 122.820 -0.053 0.000 2.406 46 A HA 0.457 4.778 4.320 0.001 0.000 0.243 46 A C 0.657 178.229 177.584 -0.020 0.000 1.082 46 A CA -0.302 51.715 52.037 -0.032 0.000 0.786 46 A CB -0.122 18.883 19.000 0.010 0.000 1.029 46 A HN 0.888 nan 8.150 nan 0.000 0.495 47 K N -0.450 119.913 120.400 -0.063 0.000 3.071 47 K HA -0.160 4.161 4.320 0.001 0.000 0.262 47 K C -0.512 175.984 176.600 -0.174 0.000 0.977 47 K CA 1.288 57.441 56.287 -0.225 0.000 0.721 47 K CB -2.256 30.058 32.500 -0.309 0.000 1.293 47 K HN 0.745 nan 8.250 nan 0.000 0.475 48 T N -0.368 114.173 114.554 -0.023 0.000 2.933 48 T HA 0.443 4.794 4.350 0.001 0.000 0.305 48 T C -0.562 174.120 174.700 -0.030 0.000 1.092 48 T CA -0.574 61.526 62.100 0.001 0.000 1.008 48 T CB 2.570 71.435 68.868 -0.004 0.000 1.102 48 T HN 0.210 nan 8.240 nan 0.000 0.469 49 T N 1.698 116.172 114.554 -0.133 0.000 2.883 49 T HA 0.770 5.121 4.350 0.001 0.000 0.296 49 T C -1.492 173.093 174.700 -0.192 0.000 1.117 49 T CA -0.683 61.234 62.100 -0.304 0.000 1.006 49 T CB 0.961 69.251 68.868 -0.964 0.000 1.191 49 T HN 0.431 nan 8.240 nan 0.000 0.508 50 L N 2.778 123.897 121.223 -0.173 0.000 2.331 50 L HA 0.692 5.033 4.340 0.001 0.000 0.275 50 L C -0.678 176.090 176.870 -0.170 0.000 1.022 50 L CA -1.047 53.651 54.840 -0.236 0.000 0.812 50 L CB 1.682 43.439 42.059 -0.504 0.000 1.257 50 L HN 0.573 nan 8.230 nan 0.000 0.435 51 I N 2.835 123.307 120.570 -0.163 0.000 2.512 51 I HA 0.360 4.531 4.170 0.001 0.000 0.287 51 I C -0.635 175.380 176.117 -0.170 0.000 1.069 51 I CA -0.551 60.686 61.300 -0.105 0.000 1.056 51 I CB 2.180 40.138 38.000 -0.070 0.000 1.229 51 I HN 0.492 nan 8.210 nan 0.000 0.429 52 K N 6.345 126.661 120.400 -0.140 0.000 2.316 52 K HA 0.616 4.937 4.320 0.001 0.000 0.251 52 K C -0.025 176.518 176.600 -0.094 0.000 0.934 52 K CA -0.593 55.566 56.287 -0.214 0.000 0.802 52 K CB 1.865 34.170 32.500 -0.325 0.000 1.171 52 K HN 0.644 nan 8.250 nan 0.000 0.426 53 I N 0.910 121.424 120.570 -0.094 0.000 3.928 53 I HA 0.124 4.295 4.170 0.001 0.000 0.335 53 I C -0.148 175.946 176.117 -0.039 0.000 1.325 53 I CA -0.148 61.123 61.300 -0.049 0.000 1.107 53 I CB 0.294 38.266 38.000 -0.047 0.000 1.014 53 I HN 0.475 nan 8.210 nan 0.000 0.400 54 D N 2.046 122.414 120.400 -0.053 0.000 2.441 54 D HA 0.262 4.903 4.640 0.001 0.000 0.231 54 D C -1.800 174.496 176.300 -0.007 0.000 1.073 54 D CA -2.032 51.947 54.000 -0.035 0.000 0.850 54 D CB 1.749 42.515 40.800 -0.056 0.000 1.062 54 D HN -0.159 nan 8.370 nan 0.000 0.524 55 P HA -0.096 nan 4.420 nan 0.000 0.229 55 P C 0.732 178.050 177.300 0.031 0.000 1.150 55 P CA 0.638 63.754 63.100 0.028 0.000 0.765 55 P CB 0.270 31.984 31.700 0.024 0.000 0.783 56 A N -0.226 122.606 122.820 0.020 0.000 1.835 56 A HA -0.112 4.209 4.320 0.001 0.000 0.215 56 A C 1.080 178.686 177.584 0.036 0.000 1.199 56 A CA 0.899 52.949 52.037 0.022 0.000 0.615 56 A CB -1.312 17.694 19.000 0.010 0.000 0.838 56 A HN 0.056 nan 8.150 nan 0.000 0.444 57 L N 2.146 123.397 121.223 0.047 0.000 2.597 57 L HA 0.034 4.375 4.340 0.001 0.000 0.271 57 L C 0.456 177.374 176.870 0.081 0.000 1.157 57 L CA 0.349 55.246 54.840 0.094 0.000 0.928 57 L CB -0.354 41.827 42.059 0.203 0.000 1.216 57 L HN 0.528 nan 8.230 nan 0.000 0.481 58 K N 5.244 125.633 120.400 -0.018 0.000 2.219 58 K HA 0.491 4.812 4.320 0.001 0.000 0.258 58 K C -0.466 176.026 176.600 -0.180 0.000 1.008 58 K CA -0.278 55.983 56.287 -0.043 0.000 0.928 58 K CB 1.623 34.130 32.500 0.012 0.000 0.983 58 K HN 0.438 nan 8.250 nan 0.000 0.484 59 I N 0.192 120.743 120.570 -0.031 0.000 2.656 59 I HA 0.291 4.461 4.170 0.001 0.000 0.292 59 I C -0.462 175.741 176.117 0.143 0.000 1.144 59 I CA -0.864 60.426 61.300 -0.017 0.000 1.038 59 I CB 2.530 40.556 38.000 0.044 0.000 1.244 59 I HN 0.586 nan 8.210 nan 0.000 0.420 60 K N 3.460 124.031 120.400 0.285 0.000 2.208 60 K HA 0.826 5.147 4.320 0.001 0.000 0.247 60 K C -1.063 175.712 176.600 0.292 0.000 0.953 60 K CA -0.308 56.164 56.287 0.309 0.000 0.837 60 K CB 2.067 34.773 32.500 0.343 0.000 1.131 60 K HN 0.784 nan 8.250 nan 0.000 0.431 61 T N -0.385 114.309 114.554 0.233 0.000 2.923 61 T HA 0.429 4.780 4.350 0.001 0.000 0.311 61 T C -0.513 174.267 174.700 0.133 0.000 1.183 61 T CA -0.854 61.300 62.100 0.091 0.000 1.020 61 T CB 2.252 71.113 68.868 -0.012 0.000 1.165 61 T HN 0.751 nan 8.240 nan 0.000 0.482 62 K N 0.838 121.249 120.400 0.018 0.000 2.089 62 K HA 0.650 4.971 4.320 0.001 0.000 0.314 62 K C -1.508 175.086 176.600 -0.010 0.000 0.972 62 K CA -0.613 55.720 56.287 0.076 0.000 0.664 62 K CB 0.859 33.517 32.500 0.263 0.000 3.511 62 K HN 0.858 nan 8.250 nan 0.000 1.238 63 K N 0.173 120.574 120.400 0.001 0.000 2.703 63 K HA 0.455 4.775 4.320 0.001 0.000 0.285 63 K C -1.924 174.693 176.600 0.029 0.000 1.014 63 K CA -0.709 55.577 56.287 -0.001 0.000 0.858 63 K CB 1.599 34.102 32.500 0.005 0.000 1.467 63 K HN 0.228 nan 8.250 nan 0.000 0.383 64 V N 1.059 121.006 119.914 0.055 0.000 3.150 64 V HA 0.442 4.563 4.120 0.001 0.000 0.312 64 V C -0.565 175.582 176.094 0.089 0.000 1.556 64 V CA -0.373 61.967 62.300 0.068 0.000 0.987 64 V CB 1.862 33.715 31.823 0.050 0.000 1.030 64 V HN 0.912 nan 8.190 nan 0.000 0.483 65 N N -0.772 117.981 118.700 0.087 0.000 2.683 65 N HA 0.277 5.017 4.740 0.001 0.000 0.220 65 N C 0.066 175.672 175.510 0.160 0.000 1.163 65 N CA 0.675 53.776 53.050 0.086 0.000 1.149 65 N CB 0.325 38.831 38.487 0.031 0.000 1.495 65 N HN 0.725 nan 8.380 nan 0.000 0.550 66 T N 0.296 114.865 114.554 0.025 0.000 2.922 66 T HA 0.494 4.845 4.350 0.001 0.000 0.285 66 T C 0.998 175.351 174.700 -0.578 0.000 1.005 66 T CA -0.083 61.955 62.100 -0.103 0.000 1.061 66 T CB 1.539 70.343 68.868 -0.107 0.000 1.007 66 T HN 0.371 nan 8.240 nan 0.000 0.502 67 A N 1.222 123.325 122.820 -1.194 0.000 1.972 67 A HA -0.106 4.215 4.320 0.001 0.000 0.219 67 A C 2.035 179.093 177.584 -0.877 0.000 1.169 67 A CA 1.399 52.371 52.037 -1.775 0.000 0.635 67 A CB -0.559 17.591 19.000 -1.418 0.000 0.810 67 A HN 0.930 nan 8.150 nan 0.000 0.446 68 D N -0.571 119.519 120.400 -0.517 0.000 2.221 68 D HA -0.191 4.450 4.640 0.001 0.000 0.204 68 D C 1.926 178.049 176.300 -0.295 0.000 0.982 68 D CA 1.390 55.207 54.000 -0.305 0.000 0.857 68 D CB -0.032 40.677 40.800 -0.151 0.000 0.934 68 D HN 0.654 nan 8.370 nan 0.000 0.475 69 Q N -0.752 118.849 119.800 -0.333 0.000 2.083 69 Q HA -0.081 4.260 4.340 0.001 0.000 0.198 69 Q C 2.615 178.441 176.000 -0.289 0.000 0.969 69 Q CA 1.159 56.821 55.803 -0.235 0.000 0.838 69 Q CB 0.105 28.741 28.738 -0.169 0.000 0.900 69 Q HN 0.375 nan 8.270 nan 0.000 0.436 70 c N 0.064 118.326 118.600 -0.563 0.000 2.429 70 c HA -0.113 4.457 4.570 0.001 0.000 0.277 70 c C 2.763 176.319 174.090 -0.890 0.000 1.262 70 c CA 0.736 56.580 56.329 -0.808 0.000 1.733 70 c CB -1.192 40.373 42.510 -1.575 0.000 2.010 70 c HN 0.623 nan 8.230 nan 0.000 0.483 71 A N 1.311 123.558 122.820 -0.956 0.000 1.845 71 A HA -0.229 4.092 4.320 0.001 0.000 0.215 71 A C 2.107 179.664 177.584 -0.046 0.000 1.195 71 A CA 1.970 53.716 52.037 -0.484 0.000 0.616 71 A CB -0.998 17.790 19.000 -0.353 0.000 0.832 71 A HN 0.638 nan 8.150 nan 0.000 0.443 72 N N -0.201 118.470 118.700 -0.050 0.000 2.334 72 N HA -0.199 4.541 4.740 0.001 0.000 0.187 72 N C 1.751 177.257 175.510 -0.006 0.000 1.016 72 N CA 1.566 54.628 53.050 0.020 0.000 0.879 72 N CB -0.286 38.190 38.487 -0.018 0.000 0.965 72 N HN 0.589 nan 8.380 nan 0.000 0.438 73 R N -0.638 119.832 120.500 -0.050 0.000 2.223 73 R HA 0.079 4.420 4.340 0.001 0.000 0.198 73 R C 2.492 178.687 176.300 -0.176 0.000 0.984 73 R CA 0.452 56.479 56.100 -0.122 0.000 1.018 73 R CB -0.424 29.811 30.300 -0.109 0.000 0.945 73 R HN 0.273 nan 8.270 nan 0.000 0.479 74 c N -0.421 118.202 118.600 0.037 0.000 2.492 74 c HA 0.089 4.660 4.570 0.001 0.000 0.279 74 c C 2.374 176.576 174.090 0.187 0.000 1.335 74 c CA 0.978 57.393 56.329 0.144 0.000 1.734 74 c CB -0.557 42.276 42.510 0.540 0.000 2.027 74 c HN 0.503 nan 8.230 nan 0.000 0.496 75 T N 0.738 115.455 114.554 0.272 0.000 2.622 75 T HA -0.147 4.204 4.350 0.001 0.000 0.266 75 T C 1.882 176.620 174.700 0.062 0.000 1.047 75 T CA 1.524 63.742 62.100 0.198 0.000 1.159 75 T CB -0.267 68.722 68.868 0.202 0.000 0.863 75 T HN 0.604 nan 8.240 nan 0.000 0.422 76 R N 1.212 121.716 120.500 0.007 0.000 2.280 76 R HA 0.094 4.435 4.340 0.001 0.000 0.207 76 R C 0.894 177.139 176.300 -0.092 0.000 1.043 76 R CA 0.166 56.241 56.100 -0.042 0.000 1.006 76 R CB -0.190 30.073 30.300 -0.061 0.000 0.885 76 R HN 0.307 nan 8.270 nan 0.000 0.467 77 N N 1.617 120.241 118.700 -0.127 0.000 2.710 77 N HA -0.205 4.535 4.740 0.001 0.000 0.249 77 N C 0.328 175.679 175.510 -0.266 0.000 1.059 77 N CA 1.210 54.130 53.050 -0.215 0.000 0.720 77 N CB -0.182 38.223 38.487 -0.137 0.000 0.983 77 N HN 0.312 nan 8.380 nan 0.000 0.544 78 K N -0.227 120.007 120.400 -0.277 0.000 1.987 78 K HA -0.134 4.187 4.320 0.001 0.000 0.232 78 K C 1.388 177.823 176.600 -0.276 0.000 1.003 78 K CA 2.156 58.291 56.287 -0.254 0.000 1.066 78 K CB -1.089 31.252 32.500 -0.264 0.000 0.718 78 K HN 0.241 nan 8.250 nan 0.000 0.477 79 G N 0.678 109.275 108.800 -0.339 0.000 3.963 79 G HA2 0.535 4.496 3.960 0.001 0.000 0.315 79 G HA3 0.535 4.496 3.960 0.001 0.000 0.315 79 G C -1.052 173.606 174.900 -0.403 0.000 1.254 79 G CA -0.677 44.242 45.100 -0.302 0.000 1.395 79 G HN 0.148 nan 8.290 nan 0.000 0.538 80 L N 1.242 122.175 121.223 -0.483 0.000 2.349 80 L HA 0.356 4.697 4.340 0.001 0.000 0.278 80 L C -1.877 174.636 176.870 -0.596 0.000 0.996 80 L CA -2.139 52.260 54.840 -0.735 0.000 0.825 80 L CB 3.226 44.615 42.059 -1.117 0.000 1.243 80 L HN 0.042 nan 8.230 nan 0.000 0.412 81 P HA -0.041 nan 4.420 nan 0.000 0.250 81 P C -0.864 176.495 177.300 0.098 0.000 1.239 81 P CA 0.822 63.895 63.100 -0.046 0.000 0.756 81 P CB -0.268 31.517 31.700 0.143 0.000 1.013 82 F N -6.393 113.528 119.950 -0.047 0.000 3.122 82 F HA 0.452 4.980 4.527 0.002 0.000 0.325 82 F C -0.882 174.884 175.800 -0.056 0.000 1.162 82 F CA -1.341 56.638 58.000 -0.035 0.000 0.876 82 F CB 0.164 39.151 39.000 -0.021 0.000 1.429 82 F HN -0.591 nan 8.300 nan 0.000 0.484 83 T N 1.451 116.145 114.554 0.234 0.000 2.749 83 T HA 0.249 4.600 4.350 0.001 0.000 0.295 83 T C -0.557 174.271 174.700 0.214 0.000 0.936 83 T CA -0.188 61.968 62.100 0.093 0.000 1.060 83 T CB 0.421 69.320 68.868 0.053 0.000 0.904 83 T HN 0.829 nan 8.240 nan 0.000 0.500 84 c N 5.914 124.559 118.600 0.075 0.000 2.289 84 c HA 0.297 4.868 4.570 0.001 0.000 0.340 84 c C 1.444 175.578 174.090 0.073 0.000 1.152 84 c CA -0.541 55.915 56.329 0.210 0.000 1.650 84 c CB -1.648 40.947 42.510 0.141 0.000 2.203 84 c HN 0.953 nan 8.230 nan 0.000 0.511 85 K N 3.577 123.951 120.400 -0.044 0.000 2.356 85 K HA 0.382 4.703 4.320 0.001 0.000 0.195 85 K C 0.544 177.245 176.600 0.167 0.000 1.037 85 K CA 0.571 56.754 56.287 -0.173 0.000 1.014 85 K CB 0.332 32.611 32.500 -0.369 0.000 0.815 85 K HN 0.723 nan 8.250 nan 0.000 0.507 86 A N 0.982 123.966 122.820 0.273 0.000 2.608 86 A HA 0.621 4.942 4.320 0.001 0.000 0.292 86 A C -1.810 176.046 177.584 0.454 0.000 1.066 86 A CA -0.917 51.321 52.037 0.336 0.000 0.676 86 A CB 0.896 20.035 19.000 0.233 0.000 1.277 86 A HN 0.159 nan 8.150 nan 0.000 0.413 87 F N -0.634 119.484 119.950 0.279 0.000 2.631 87 F HA 0.814 5.342 4.527 0.002 0.000 0.308 87 F C -1.478 174.386 175.800 0.106 0.000 1.097 87 F CA -1.215 56.806 58.000 0.036 0.000 0.952 87 F CB 0.953 39.838 39.000 -0.192 0.000 1.307 87 F HN 0.458 nan 8.300 nan 0.000 0.450 88 V N 2.634 122.721 119.914 0.289 0.000 2.667 88 V HA 0.457 4.578 4.120 0.001 0.000 0.308 88 V C -1.309 175.053 176.094 0.446 0.000 1.048 88 V CA -0.611 61.874 62.300 0.309 0.000 0.928 88 V CB 1.876 33.799 31.823 0.167 0.000 1.004 88 V HN 0.726 nan 8.190 nan 0.000 0.444 89 F N 3.806 123.942 119.950 0.311 0.000 2.359 89 F HA 0.396 4.923 4.527 0.000 0.000 0.370 89 F C 0.318 176.229 175.800 0.186 0.000 1.077 89 F CA -1.607 56.515 58.000 0.203 0.000 1.136 89 F CB 0.561 39.734 39.000 0.288 0.000 1.387 89 F HN 0.586 nan 8.300 nan 0.000 0.468 90 D N 4.662 125.101 120.400 0.064 0.000 2.489 90 D HA -0.043 4.598 4.640 0.001 0.000 0.237 90 D C 1.247 177.298 176.300 -0.414 0.000 1.212 90 D CA 0.087 54.100 54.000 0.022 0.000 1.058 90 D CB 0.653 41.552 40.800 0.165 0.000 1.098 90 D HN 0.463 nan 8.370 nan 0.000 0.509 91 K N 2.556 122.605 120.400 -0.585 0.000 2.520 91 K HA -0.112 4.209 4.320 0.001 0.000 0.197 91 K C 1.339 177.686 176.600 -0.423 0.000 1.044 91 K CA 1.137 57.006 56.287 -0.698 0.000 0.938 91 K CB -0.068 32.167 32.500 -0.442 0.000 0.767 91 K HN 0.376 nan 8.250 nan 0.000 0.481 92 A N 0.175 122.774 122.820 -0.369 0.000 1.943 92 A HA 0.074 4.395 4.320 0.001 0.000 0.213 92 A C 1.199 178.664 177.584 -0.200 0.000 1.181 92 A CA 0.559 52.430 52.037 -0.277 0.000 0.653 92 A CB 0.057 18.860 19.000 -0.329 0.000 0.833 92 A HN 0.304 nan 8.150 nan 0.000 0.451 93 R N -0.221 120.164 120.500 -0.192 0.000 2.767 93 R HA 0.192 4.533 4.340 0.001 0.000 0.377 93 R C -0.303 175.914 176.300 -0.138 0.000 1.151 93 R CA -0.458 55.566 56.100 -0.126 0.000 1.046 93 R CB 0.380 30.633 30.300 -0.078 0.000 1.404 93 R HN 0.131 nan 8.270 nan 0.000 0.580 94 K N 0.943 121.220 120.400 -0.204 0.000 2.817 94 K HA -0.284 4.037 4.320 0.001 0.000 0.241 94 K C 0.300 176.848 176.600 -0.087 0.000 0.931 94 K CA 1.447 57.622 56.287 -0.186 0.000 0.696 94 K CB -1.309 31.147 32.500 -0.073 0.000 1.235 94 K HN 0.688 nan 8.250 nan 0.000 0.483 95 Q N -0.895 118.834 119.800 -0.119 0.000 2.207 95 Q HA 0.536 4.877 4.340 0.001 0.000 0.237 95 Q C -0.436 175.536 176.000 -0.047 0.000 0.998 95 Q CA -0.861 54.902 55.803 -0.066 0.000 0.951 95 Q CB 1.700 30.387 28.738 -0.084 0.000 1.213 95 Q HN 0.152 nan 8.270 nan 0.000 0.499 96 c N 0.688 119.115 118.600 -0.288 0.000 2.561 96 c HA 0.651 5.222 4.570 0.001 0.000 0.319 96 c C -0.561 173.097 174.090 -0.720 0.000 1.198 96 c CA -0.846 55.102 56.329 -0.635 0.000 1.665 96 c CB 0.705 42.323 42.510 -1.488 0.000 2.258 96 c HN 0.723 nan 8.230 nan 0.000 0.493 97 L N 2.051 122.878 121.223 -0.660 0.000 2.442 97 L HA 0.355 4.696 4.340 0.001 0.000 0.261 97 L C -0.807 175.550 176.870 -0.855 0.000 1.000 97 L CA -0.223 54.232 54.840 -0.643 0.000 0.882 97 L CB 0.415 42.194 42.059 -0.466 0.000 1.207 97 L HN 0.624 nan 8.230 nan 0.000 0.443 98 W N 2.631 123.683 121.300 -0.414 0.000 2.287 98 W HA 0.447 5.107 4.660 0.000 0.000 0.313 98 W C -0.419 175.836 176.519 -0.441 0.000 1.267 98 W CA -0.292 56.907 57.345 -0.243 0.000 1.201 98 W CB 0.964 30.432 29.460 0.013 0.000 1.196 98 W HN 0.219 nan 8.180 nan 0.000 0.536 99 F N 2.633 122.646 119.950 0.104 0.000 2.593 99 F HA 0.372 4.900 4.527 0.002 0.000 0.320 99 F C -1.597 173.885 175.800 -0.530 0.000 1.060 99 F CA -2.667 54.989 58.000 -0.572 0.000 0.940 99 F CB 1.560 39.856 39.000 -1.173 0.000 1.268 99 F HN 0.026 nan 8.300 nan 0.000 0.475 100 P HA 0.214 nan 4.420 nan 0.000 0.257 100 P C -1.224 175.984 177.300 -0.153 0.000 1.737 100 P CA 0.160 63.039 63.100 -0.367 0.000 1.130 100 P CB 0.020 31.361 31.700 -0.598 0.000 1.572 101 F N -1.896 118.050 119.950 -0.007 0.000 2.900 101 F HA 0.579 5.107 4.527 0.002 0.000 0.321 101 F C -1.345 174.424 175.800 -0.052 0.000 1.160 101 F CA -1.481 56.488 58.000 -0.051 0.000 0.890 101 F CB -0.095 38.847 39.000 -0.097 0.000 1.334 101 F HN -0.181 nan 8.300 nan 0.000 0.459 102 N N -0.886 118.027 118.700 0.355 0.000 3.455 102 N HA 0.450 5.191 4.740 0.001 0.000 0.358 102 N C 0.373 175.945 175.510 0.103 0.000 1.580 102 N CA 0.009 53.175 53.050 0.194 0.000 0.692 102 N CB 0.189 38.747 38.487 0.119 0.000 1.978 102 N HN 0.714 nan 8.380 nan 0.000 0.651 103 S N -1.420 114.291 115.700 0.019 0.000 2.406 103 S HA -0.015 4.455 4.470 0.001 0.000 0.228 103 S C 1.295 175.869 174.600 -0.043 0.000 1.020 103 S CA 0.683 58.860 58.200 -0.038 0.000 0.965 103 S CB -0.392 62.785 63.200 -0.039 0.000 0.798 103 S HN 0.444 nan 8.310 nan 0.000 0.488 104 M N 2.263 121.854 119.600 -0.015 0.000 2.618 104 M HA 0.328 4.809 4.480 0.001 0.000 0.240 104 M C 0.043 176.332 176.300 -0.019 0.000 1.123 104 M CA 0.099 55.388 55.300 -0.019 0.000 1.060 104 M CB -0.865 31.732 32.600 -0.006 0.000 1.535 104 M HN 0.159 nan 8.290 nan 0.000 0.507 105 S N 1.499 117.183 115.700 -0.027 0.000 2.465 105 S HA 0.234 4.705 4.470 0.001 0.000 0.279 105 S C 0.597 175.121 174.600 -0.126 0.000 1.201 105 S CA -0.604 57.568 58.200 -0.047 0.000 1.053 105 S CB 0.672 63.868 63.200 -0.007 0.000 0.953 105 S HN 0.521 nan 8.310 nan 0.000 0.488 106 S N 2.479 118.123 115.700 -0.093 0.000 2.558 106 S HA 0.406 4.877 4.470 0.001 0.000 0.291 106 S C 1.230 175.731 174.600 -0.164 0.000 1.306 106 S CA -0.059 58.077 58.200 -0.106 0.000 1.056 106 S CB 0.107 63.268 63.200 -0.066 0.000 0.836 106 S HN 1.652 nan 8.310 nan 0.000 0.504 107 G N 0.543 109.246 108.800 -0.162 0.000 2.149 107 G HA2 -0.112 3.849 3.960 0.001 0.000 0.235 107 G HA3 -0.112 3.849 3.960 0.001 0.000 0.235 107 G C -0.168 174.554 174.900 -0.297 0.000 1.018 107 G CA -0.077 44.908 45.100 -0.193 0.000 0.728 107 G HN 1.345 nan 8.290 nan 0.000 0.508 108 V N -0.915 118.826 119.914 -0.287 0.000 3.049 108 V HA 0.826 4.947 4.120 0.001 0.000 0.309 108 V C -0.123 175.843 176.094 -0.214 0.000 1.148 108 V CA -1.045 61.044 62.300 -0.351 0.000 0.990 108 V CB 2.338 33.860 31.823 -0.502 0.000 1.039 108 V HN 0.348 nan 8.190 nan 0.000 0.430 109 K N 1.599 121.886 120.400 -0.188 0.000 2.527 109 K HA 0.560 4.881 4.320 0.001 0.000 0.260 109 K C -1.350 175.188 176.600 -0.102 0.000 0.937 109 K CA -1.019 55.197 56.287 -0.117 0.000 0.826 109 K CB 3.193 35.642 32.500 -0.085 0.000 1.359 109 K HN 0.565 nan 8.250 nan 0.000 0.434 110 K N 1.386 121.748 120.400 -0.064 0.000 2.098 110 K HA 0.251 4.572 4.320 0.001 0.000 0.257 110 K C -0.615 175.983 176.600 -0.004 0.000 0.999 110 K CA -0.419 55.842 56.287 -0.042 0.000 0.924 110 K CB 1.079 33.569 32.500 -0.017 0.000 1.028 110 K HN 0.499 nan 8.250 nan 0.000 0.466 111 E N 2.068 122.279 120.200 0.018 0.000 2.311 111 E HA 0.120 4.470 4.350 0.001 0.000 0.281 111 E C -1.558 175.138 176.600 0.159 0.000 0.905 111 E CA -0.631 55.819 56.400 0.082 0.000 0.778 111 E CB 0.969 30.696 29.700 0.046 0.000 1.240 111 E HN 0.401 nan 8.360 nan 0.000 0.410 112 F N 2.933 122.934 119.950 0.084 0.000 2.506 112 F HA 0.517 5.046 4.527 0.002 0.000 0.351 112 F C 0.345 176.277 175.800 0.221 0.000 1.136 112 F CA 1.056 59.134 58.000 0.130 0.000 1.298 112 F CB 1.074 40.133 39.000 0.098 0.000 1.145 112 F HN 0.434 nan 8.300 nan 0.000 0.593 113 G N 5.459 113.901 108.800 -0.596 0.000 1.980 113 G HA2 0.082 4.043 3.960 0.001 0.000 0.298 113 G HA3 0.082 4.043 3.960 0.001 0.000 0.298 113 G C -0.034 174.448 174.900 -0.696 0.000 1.505 113 G CA -0.205 44.695 45.100 -0.333 0.000 1.158 113 G HN 0.986 nan 8.290 nan 0.000 0.557 114 H N 1.618 120.253 119.070 -0.726 0.000 2.520 114 H HA -0.151 4.406 4.556 0.001 0.000 0.295 114 H C 1.349 176.471 175.328 -0.343 0.000 1.096 114 H CA 1.532 57.313 56.048 -0.444 0.000 1.249 114 H CB 0.181 29.842 29.762 -0.168 0.000 1.365 114 H HN 0.599 nan 8.280 nan 0.000 0.556 115 E N 0.516 120.138 120.200 -0.964 0.000 2.472 115 E HA 0.028 4.378 4.350 0.001 0.000 0.196 115 E C -0.378 175.874 176.600 -0.580 0.000 1.033 115 E CA -0.361 55.584 56.400 -0.758 0.000 0.886 115 E CB -0.152 29.006 29.700 -0.905 0.000 0.944 115 E HN 0.222 nan 8.360 nan 0.000 0.492 116 F N 1.422 121.214 119.950 -0.263 0.000 2.408 116 F HA 0.511 5.039 4.527 0.001 0.000 0.325 116 F C -0.022 175.719 175.800 -0.099 0.000 1.082 116 F CA -1.078 56.831 58.000 -0.152 0.000 1.032 116 F CB 0.992 39.908 39.000 -0.140 0.000 1.259 116 F HN -0.253 nan 8.300 nan 0.000 0.503 117 D N 1.384 121.914 120.400 0.216 0.000 2.764 117 D HA 0.276 4.917 4.640 0.001 0.000 0.227 117 D C -1.589 174.697 176.300 -0.023 0.000 1.347 117 D CA -0.336 53.700 54.000 0.060 0.000 0.953 117 D CB 2.010 42.914 40.800 0.174 0.000 1.476 117 D HN 0.305 nan 8.370 nan 0.000 0.585 118 L N 3.121 124.224 121.223 -0.200 0.000 2.292 118 L HA 0.528 4.869 4.340 0.001 0.000 0.284 118 L C -1.575 174.993 176.870 -0.504 0.000 1.065 118 L CA -0.191 54.523 54.840 -0.210 0.000 0.806 118 L CB 0.452 42.447 42.059 -0.107 0.000 1.175 118 L HN 0.281 nan 8.230 nan 0.000 0.431 119 Y N 3.357 123.411 120.300 -0.409 0.000 2.338 119 Y HA 0.448 5.000 4.550 0.002 0.000 0.328 119 Y C -0.270 175.528 175.900 -0.170 0.000 0.965 119 Y CA -0.630 57.180 58.100 -0.483 0.000 1.208 119 Y CB 1.266 38.901 38.460 -1.375 0.000 1.132 119 Y HN 0.563 nan 8.280 nan 0.000 0.469 120 E N 2.355 122.671 120.200 0.193 0.000 2.156 120 E HA 0.118 4.469 4.350 0.001 0.000 0.279 120 E C -0.577 176.234 176.600 0.352 0.000 0.965 120 E CA -0.912 55.637 56.400 0.249 0.000 0.789 120 E CB 0.982 30.747 29.700 0.107 0.000 1.098 120 E HN 0.414 nan 8.360 nan 0.000 0.397 121 N N 3.062 121.983 118.700 0.368 0.000 2.434 121 N HA -0.076 4.665 4.740 0.001 0.000 0.268 121 N C 0.444 175.956 175.510 0.002 0.000 1.256 121 N CA 0.463 53.516 53.050 0.006 0.000 0.914 121 N CB 0.606 39.233 38.487 0.234 0.000 1.088 121 N HN 0.441 nan 8.380 nan 0.000 0.478 122 K N 1.989 122.283 120.400 -0.177 0.000 2.362 122 K HA -0.134 4.187 4.320 0.001 0.000 0.202 122 K C 0.450 176.995 176.600 -0.091 0.000 1.045 122 K CA 0.902 57.123 56.287 -0.110 0.000 0.936 122 K CB 0.246 32.660 32.500 -0.144 0.000 0.747 122 K HN 0.537 nan 8.250 nan 0.000 0.467 123 D N -0.504 119.841 120.400 -0.091 0.000 2.350 123 D HA -0.102 4.539 4.640 0.001 0.000 0.216 123 D C 0.404 176.348 176.300 -0.592 0.000 0.968 123 D CA 1.096 54.927 54.000 -0.283 0.000 0.894 123 D CB 0.215 40.833 40.800 -0.303 0.000 0.909 123 D HN 0.318 nan 8.370 nan 0.000 0.520 124 Y N -0.654 119.639 120.300 -0.011 0.000 2.641 124 Y HA 0.357 4.908 4.550 0.001 0.000 0.248 124 Y C 0.370 176.271 175.900 0.002 0.000 1.170 124 Y CA -0.393 57.715 58.100 0.014 0.000 1.201 124 Y CB 0.648 39.137 38.460 0.049 0.000 1.232 124 Y HN -0.211 nan 8.280 nan 0.000 0.537 125 I N 1.379 121.975 120.570 0.044 0.000 2.330 125 I HA 0.245 4.416 4.170 0.001 0.000 0.286 125 I C 0.405 176.510 176.117 -0.020 0.000 1.025 125 I CA -0.817 60.480 61.300 -0.005 0.000 1.197 125 I CB 0.985 38.945 38.000 -0.066 0.000 1.358 125 I HN 0.004 nan 8.210 nan 0.000 0.467 126 R N 5.244 125.746 120.500 0.002 0.000 2.526 126 R HA -0.133 4.207 4.340 0.001 0.000 0.319 126 R C 0.845 177.195 176.300 0.083 0.000 0.888 126 R CA 0.283 56.399 56.100 0.026 0.000 1.127 126 R CB 0.274 30.599 30.300 0.042 0.000 0.888 126 R HN 0.718 nan 8.270 nan 0.000 0.410 127 N N 3.498 122.236 118.700 0.063 0.000 2.314 127 N HA -0.012 4.729 4.740 0.001 0.000 0.200 127 N C -0.168 175.383 175.510 0.068 0.000 1.135 127 N CA -0.130 52.988 53.050 0.112 0.000 0.835 127 N CB -0.242 38.269 38.487 0.040 0.000 0.989 127 N HN 0.506 nan 8.380 nan 0.000 0.478 128 c N -1.417 117.210 118.600 0.044 0.000 2.973 128 c HA 0.776 5.347 4.570 0.001 0.000 0.329 128 c C 0.123 174.204 174.090 -0.016 0.000 1.327 128 c CA -1.667 54.649 56.329 -0.022 0.000 1.632 128 c CB 0.253 42.752 42.510 -0.019 0.000 2.098 128 c HN 0.139 nan 8.230 nan 0.000 0.469 129 I N 1.168 121.702 120.570 -0.058 0.000 2.498 129 I HA 0.481 4.652 4.170 0.001 0.000 0.301 129 I C -0.269 175.842 176.117 -0.009 0.000 0.984 129 I CA -0.548 60.726 61.300 -0.043 0.000 1.204 129 I CB 1.273 39.215 38.000 -0.095 0.000 1.362 129 I HN 0.518 nan 8.210 nan 0.000 0.471 130 I N 4.683 125.259 120.570 0.011 0.000 2.382 130 I HA 0.406 4.577 4.170 0.001 0.000 0.285 130 I C 0.833 176.958 176.117 0.013 0.000 1.007 130 I CA -0.078 61.229 61.300 0.013 0.000 1.142 130 I CB 0.999 39.012 38.000 0.021 0.000 1.289 130 I HN 0.937 nan 8.210 nan 0.000 0.453 131 G N 6.770 115.574 108.800 0.007 0.000 2.556 131 G HA2 -0.316 3.645 3.960 0.001 0.000 0.283 131 G HA3 -0.316 3.645 3.960 0.001 0.000 0.283 131 G C 0.476 175.382 174.900 0.010 0.000 1.177 131 G CA -0.008 45.098 45.100 0.010 0.000 0.978 131 G HN 0.662 nan 8.290 nan 0.000 0.554 132 K N 2.032 122.443 120.400 0.019 0.000 2.504 132 K HA 0.391 4.712 4.320 0.001 0.000 0.199 132 K C 1.683 178.303 176.600 0.033 0.000 1.028 132 K CA 0.824 57.127 56.287 0.026 0.000 1.164 132 K CB -0.205 32.317 32.500 0.036 0.000 0.877 132 K HN 1.885 nan 8.250 nan 0.000 0.508 133 G N 2.863 111.679 108.800 0.026 0.000 2.166 133 G HA2 -0.379 3.582 3.960 0.001 0.000 0.260 133 G HA3 -0.379 3.582 3.960 0.001 0.000 0.260 133 G C 1.084 176.027 174.900 0.073 0.000 0.986 133 G CA 0.782 45.905 45.100 0.039 0.000 0.683 133 G HN 0.439 nan 8.290 nan 0.000 0.527 134 R N 0.950 121.484 120.500 0.058 0.000 2.134 134 R HA -0.194 4.147 4.340 0.001 0.000 0.248 134 R C 2.087 178.416 176.300 0.048 0.000 1.143 134 R CA 2.327 58.460 56.100 0.055 0.000 0.957 134 R CB -1.594 28.736 30.300 0.049 0.000 0.867 134 R HN 1.201 nan 8.270 nan 0.000 0.441 135 S N -0.347 115.385 115.700 0.053 0.000 2.602 135 S HA 0.071 4.542 4.470 0.001 0.000 0.246 135 S C -0.125 174.513 174.600 0.063 0.000 1.009 135 S CA -1.057 57.165 58.200 0.037 0.000 1.052 135 S CB -0.535 62.679 63.200 0.023 0.000 0.778 135 S HN 0.370 nan 8.310 nan 0.000 0.455 136 Y N 2.209 122.481 120.300 -0.047 0.000 2.359 136 Y HA 0.491 5.042 4.550 0.001 0.000 0.330 136 Y C 0.484 176.337 175.900 -0.079 0.000 1.143 136 Y CA -0.197 57.869 58.100 -0.056 0.000 1.318 136 Y CB 0.814 39.244 38.460 -0.051 0.000 1.234 136 Y HN 0.050 nan 8.280 nan 0.000 0.522 137 K N 4.172 124.170 120.400 -0.669 0.000 2.564 137 K HA 0.312 4.633 4.320 0.001 0.000 0.201 137 K C 0.535 176.593 176.600 -0.904 0.000 1.086 137 K CA 0.226 56.131 56.287 -0.636 0.000 1.062 137 K CB 0.737 33.051 32.500 -0.310 0.000 0.849 137 K HN 0.824 nan 8.250 nan 0.000 0.529 138 G N 0.110 107.925 108.800 -1.641 0.000 2.631 138 G HA2 0.064 4.025 3.960 0.001 0.000 0.271 138 G HA3 0.064 4.025 3.960 0.001 0.000 0.271 138 G C 0.679 175.129 174.900 -0.750 0.000 1.302 138 G CA 0.225 44.759 45.100 -0.943 0.000 1.002 138 G HN 0.243 nan 8.290 nan 0.000 0.519 139 T N -3.109 111.237 114.554 -0.346 0.000 3.085 139 T HA 0.231 4.582 4.350 0.001 0.000 0.264 139 T C 0.560 175.329 174.700 0.116 0.000 1.019 139 T CA -0.328 61.586 62.100 -0.310 0.000 0.910 139 T CB 0.121 68.886 68.868 -0.170 0.000 1.059 139 T HN 0.226 nan 8.240 nan 0.000 0.542 140 V N 4.011 124.039 119.914 0.190 0.000 2.475 140 V HA 0.121 4.241 4.120 0.001 0.000 0.292 140 V C 1.064 177.300 176.094 0.237 0.000 1.003 140 V CA 0.640 63.062 62.300 0.203 0.000 1.120 140 V CB 0.055 31.989 31.823 0.185 0.000 0.937 140 V HN 0.753 nan 8.190 nan 0.000 0.476 141 S N 5.152 120.967 115.700 0.193 0.000 2.588 141 S HA 0.528 4.998 4.470 0.001 0.000 0.245 141 S C -0.149 174.497 174.600 0.077 0.000 1.021 141 S CA -0.414 57.880 58.200 0.157 0.000 1.006 141 S CB -0.145 63.146 63.200 0.151 0.000 0.830 141 S HN 0.503 nan 8.310 nan 0.000 0.468 142 I N 1.639 122.251 120.570 0.070 0.000 2.686 142 I HA 0.355 4.526 4.170 0.001 0.000 0.295 142 I C 0.334 176.470 176.117 0.030 0.000 1.114 142 I CA -0.858 60.465 61.300 0.038 0.000 1.038 142 I CB 2.556 40.579 38.000 0.037 0.000 1.238 142 I HN 0.207 nan 8.210 nan 0.000 0.420 143 T N 0.781 115.345 114.554 0.016 0.000 2.754 143 T HA 0.254 4.605 4.350 0.001 0.000 0.286 143 T C 0.990 175.695 174.700 0.009 0.000 0.997 143 T CA -0.390 61.719 62.100 0.015 0.000 0.982 143 T CB 1.103 69.974 68.868 0.005 0.000 1.027 143 T HN 0.621 nan 8.240 nan 0.000 0.529 144 K N 0.506 120.910 120.400 0.006 0.000 2.074 144 K HA -0.112 4.209 4.320 0.001 0.000 0.209 144 K C 2.313 178.911 176.600 -0.003 0.000 1.048 144 K CA 1.833 58.119 56.287 -0.001 0.000 0.926 144 K CB -0.418 32.079 32.500 -0.005 0.000 0.713 144 K HN 0.783 nan 8.250 nan 0.000 0.444 145 S N -0.775 114.921 115.700 -0.006 0.000 2.671 145 S HA 0.170 4.641 4.470 0.001 0.000 0.220 145 S C 1.149 175.748 174.600 -0.002 0.000 0.951 145 S CA 0.292 58.488 58.200 -0.007 0.000 0.932 145 S CB 0.425 63.617 63.200 -0.013 0.000 0.777 145 S HN 0.471 nan 8.310 nan 0.000 0.508 146 G N 1.222 110.023 108.800 0.002 0.000 2.179 146 G HA2 -0.242 3.719 3.960 0.001 0.000 0.260 146 G HA3 -0.242 3.719 3.960 0.001 0.000 0.260 146 G C 0.016 174.921 174.900 0.008 0.000 0.977 146 G CA 0.085 45.189 45.100 0.007 0.000 0.641 146 G HN 0.643 nan 8.290 nan 0.000 0.533 147 I N 0.998 121.570 120.570 0.004 0.000 2.556 147 I HA 0.175 4.346 4.170 0.001 0.000 0.284 147 I C 1.079 177.199 176.117 0.005 0.000 1.114 147 I CA -0.196 61.107 61.300 0.005 0.000 1.418 147 I CB 0.862 38.863 38.000 0.002 0.000 1.394 147 I HN 0.073 nan 8.210 nan 0.000 0.552 148 K N 5.917 126.322 120.400 0.007 0.000 2.416 148 K HA 0.132 4.453 4.320 0.001 0.000 0.283 148 K C -0.648 175.943 176.600 -0.015 0.000 1.037 148 K CA -0.512 55.777 56.287 0.004 0.000 0.995 148 K CB 0.411 32.915 32.500 0.007 0.000 0.938 148 K HN 0.677 nan 8.250 nan 0.000 0.475 149 c N 4.055 122.635 118.600 -0.034 0.000 2.642 149 c HA 0.001 4.572 4.570 0.001 0.000 0.420 149 c C 0.703 174.720 174.090 -0.121 0.000 1.349 149 c CA -0.281 55.991 56.329 -0.095 0.000 1.821 149 c CB 0.030 42.466 42.510 -0.123 0.000 2.637 149 c HN 0.753 nan 8.230 nan 0.000 0.605 150 Q N 3.874 123.588 119.800 -0.144 0.000 2.293 150 Q HA 0.249 4.590 4.340 0.001 0.000 0.251 150 Q C -2.314 173.528 176.000 -0.263 0.000 0.930 150 Q CA -1.144 54.591 55.803 -0.115 0.000 0.893 150 Q CB 0.861 29.596 28.738 -0.006 0.000 1.215 150 Q HN 0.453 nan 8.270 nan 0.000 0.425 151 P HA -0.064 nan 4.420 nan 0.000 0.268 151 P C -0.541 176.658 177.300 -0.169 0.000 1.205 151 P CA 0.148 63.139 63.100 -0.183 0.000 0.771 151 P CB 0.285 31.957 31.700 -0.047 0.000 0.858 152 W N 1.202 122.535 121.300 0.055 0.000 2.374 152 W HA -0.131 4.529 4.660 0.001 0.000 0.288 152 W C 2.184 178.887 176.519 0.306 0.000 1.218 152 W CA 1.276 58.718 57.345 0.162 0.000 1.245 152 W CB -1.160 28.351 29.460 0.085 0.000 1.126 152 W HN 0.275 nan 8.180 nan 0.000 0.545 153 S N -0.728 115.175 115.700 0.338 0.000 2.489 153 S HA -0.036 4.435 4.470 0.001 0.000 0.228 153 S C 1.060 175.764 174.600 0.174 0.000 0.995 153 S CA 0.361 58.701 58.200 0.234 0.000 0.934 153 S CB -0.235 63.057 63.200 0.154 0.000 0.771 153 S HN 0.088 nan 8.310 nan 0.000 0.522 154 S N 0.757 116.559 115.700 0.169 0.000 2.601 154 S HA 0.358 4.829 4.470 0.001 0.000 0.271 154 S C 0.580 175.270 174.600 0.150 0.000 1.305 154 S CA -0.396 57.873 58.200 0.115 0.000 1.022 154 S CB 0.370 63.608 63.200 0.064 0.000 0.940 154 S HN 0.153 nan 8.310 nan 0.000 0.525 155 M N 3.631 123.271 119.600 0.068 0.000 2.496 155 M HA 0.404 4.885 4.480 0.001 0.000 0.330 155 M C -0.375 175.939 176.300 0.023 0.000 1.133 155 M CA 0.164 55.487 55.300 0.037 0.000 0.964 155 M CB -0.169 32.422 32.600 -0.015 0.000 1.401 155 M HN 0.597 nan 8.290 nan 0.000 0.520 156 I N 1.979 122.566 120.570 0.028 0.000 2.533 156 I HA 0.384 4.554 4.170 0.001 0.000 0.290 156 I C -1.818 174.311 176.117 0.020 0.000 1.056 156 I CA -1.841 59.457 61.300 -0.003 0.000 1.057 156 I CB 3.122 41.117 38.000 -0.008 0.000 1.240 156 I HN -0.160 nan 8.210 nan 0.000 0.423 157 P HA 0.068 nan 4.420 nan 0.000 0.245 157 P C -0.437 176.644 177.300 -0.365 0.000 1.206 157 P CA 0.726 63.709 63.100 -0.195 0.000 0.781 157 P CB 0.083 31.619 31.700 -0.272 0.000 0.994 158 H N -0.469 118.593 119.070 -0.013 0.000 2.492 158 H HA 0.448 5.005 4.556 0.001 0.000 0.345 158 H C -0.105 175.192 175.328 -0.051 0.000 1.136 158 H CA -0.632 55.394 56.048 -0.036 0.000 1.202 158 H CB 1.234 30.960 29.762 -0.060 0.000 1.524 158 H HN -0.110 nan 8.280 nan 0.000 0.506 159 E N 2.827 123.068 120.200 0.067 0.000 2.197 159 E HA 0.215 4.566 4.350 0.001 0.000 0.281 159 E C -0.426 176.187 176.600 0.023 0.000 0.995 159 E CA -0.710 55.700 56.400 0.017 0.000 0.808 159 E CB 0.931 30.631 29.700 0.000 0.000 1.093 159 E HN 0.670 nan 8.360 nan 0.000 0.394 160 H N -0.815 118.190 119.070 -0.108 0.000 2.966 160 H HA 0.253 4.810 4.556 0.001 0.000 0.330 160 H C -0.100 175.305 175.328 0.129 0.000 1.292 160 H CA -0.789 55.258 56.048 -0.001 0.000 1.127 160 H CB 1.100 30.710 29.762 -0.253 0.000 1.863 160 H HN 0.437 nan 8.280 nan 0.000 0.543 161 S N -0.336 115.474 115.700 0.183 0.000 2.535 161 S HA 0.105 4.576 4.470 0.001 0.000 0.214 161 S C 0.232 174.912 174.600 0.134 0.000 0.980 161 S CA -0.485 57.729 58.200 0.023 0.000 0.907 161 S CB -0.541 62.623 63.200 -0.060 0.000 0.790 161 S HN 0.354 nan 8.310 nan 0.000 0.510 162 F N 2.872 123.211 119.950 0.649 0.000 2.625 162 F HA 0.405 4.933 4.527 0.001 0.000 0.373 162 F C 0.308 176.459 175.800 0.585 0.000 1.158 162 F CA -0.447 57.963 58.000 0.684 0.000 1.354 162 F CB -0.708 38.786 39.000 0.823 0.000 1.692 162 F HN 0.109 nan 8.300 nan 0.000 0.634 163 L N 1.694 123.186 121.223 0.448 0.000 2.399 163 L HA 0.230 4.571 4.340 0.001 0.000 0.266 163 L C -1.111 175.937 176.870 0.297 0.000 1.114 163 L CA -1.786 53.251 54.840 0.328 0.000 0.804 163 L CB 0.815 42.967 42.059 0.154 0.000 1.146 163 L HN 0.027 nan 8.230 nan 0.000 0.451 164 P HA -0.157 nan 4.420 nan 0.000 0.214 164 P C 1.555 178.945 177.300 0.150 0.000 1.163 164 P CA 1.207 64.400 63.100 0.155 0.000 0.889 164 P CB 0.195 31.964 31.700 0.116 0.000 0.790 165 S N -0.109 115.660 115.700 0.115 0.000 2.407 165 S HA -0.312 4.159 4.470 0.001 0.000 0.244 165 S C 2.120 176.760 174.600 0.067 0.000 1.077 165 S CA 2.280 60.523 58.200 0.073 0.000 1.159 165 S CB -1.529 61.703 63.200 0.053 0.000 1.045 165 S HN 0.377 nan 8.310 nan 0.000 0.438 166 S N 0.539 116.293 115.700 0.091 0.000 2.380 166 S HA -0.108 4.363 4.470 0.001 0.000 0.217 166 S C 0.593 175.194 174.600 0.002 0.000 1.036 166 S CA 0.720 58.933 58.200 0.023 0.000 1.050 166 S CB -0.733 62.484 63.200 0.028 0.000 1.016 166 S HN 0.442 nan 8.310 nan 0.000 0.419 167 Y N 2.052 122.362 120.300 0.016 0.000 2.480 167 Y HA 0.439 4.990 4.550 0.001 0.000 0.338 167 Y C 1.102 177.000 175.900 -0.004 0.000 1.220 167 Y CA -0.046 58.061 58.100 0.011 0.000 1.430 167 Y CB 0.518 38.993 38.460 0.026 0.000 1.311 167 Y HN 0.276 nan 8.280 nan 0.000 0.575 168 R N 0.360 120.937 120.500 0.128 0.000 2.686 168 R HA 0.411 4.752 4.340 0.001 0.000 0.283 168 R C 0.401 176.731 176.300 0.049 0.000 0.978 168 R CA -0.326 55.813 56.100 0.066 0.000 0.897 168 R CB 1.935 32.252 30.300 0.028 0.000 1.192 168 R HN 0.942 nan 8.270 nan 0.000 0.457 169 G N 1.811 110.627 108.800 0.026 0.000 2.168 169 G HA2 -0.294 3.667 3.960 0.001 0.000 0.257 169 G HA3 -0.294 3.667 3.960 0.001 0.000 0.257 169 G C 0.655 175.553 174.900 -0.004 0.000 0.997 169 G CA 0.358 45.463 45.100 0.008 0.000 0.708 169 G HN 0.456 nan 8.290 nan 0.000 0.520 170 K N 0.318 120.716 120.400 -0.004 0.000 2.393 170 K HA 0.165 4.486 4.320 0.001 0.000 0.193 170 K C 0.905 177.416 176.600 -0.149 0.000 1.026 170 K CA 0.426 56.678 56.287 -0.058 0.000 1.064 170 K CB 0.100 32.584 32.500 -0.027 0.000 0.833 170 K HN 0.421 nan 8.250 nan 0.000 0.521 171 D N 1.010 121.349 120.400 -0.102 0.000 2.697 171 D HA -0.184 4.457 4.640 0.001 0.000 0.238 171 D C -0.850 175.336 176.300 -0.190 0.000 1.152 171 D CA 0.290 54.234 54.000 -0.093 0.000 0.666 171 D CB -1.262 39.492 40.800 -0.077 0.000 1.037 171 D HN 0.165 nan 8.370 nan 0.000 0.423 172 L N 1.174 122.217 121.223 -0.300 0.000 2.480 172 L HA 0.169 4.510 4.340 0.001 0.000 0.243 172 L C 0.710 177.502 176.870 -0.131 0.000 1.315 172 L CA -0.165 54.292 54.840 -0.638 0.000 1.231 172 L CB 0.071 41.709 42.059 -0.702 0.000 1.444 172 L HN 0.081 nan 8.230 nan 0.000 0.409 173 Q N 0.935 120.752 119.800 0.029 0.000 2.297 173 Q HA 0.373 4.714 4.340 0.001 0.000 0.268 173 Q C 0.504 176.474 176.000 -0.050 0.000 1.045 173 Q CA -0.618 55.230 55.803 0.075 0.000 0.861 173 Q CB 2.156 30.931 28.738 0.062 0.000 1.344 173 Q HN 0.278 nan 8.270 nan 0.000 0.452 174 E N 1.309 121.433 120.200 -0.126 0.000 3.289 174 E HA -0.273 4.078 4.350 0.001 0.000 0.386 174 E C 0.355 176.850 176.600 -0.175 0.000 1.526 174 E CA 1.849 58.086 56.400 -0.271 0.000 1.519 174 E CB -1.030 28.236 29.700 -0.724 0.000 1.657 174 E HN 0.921 nan 8.360 nan 0.000 0.479 175 N N 0.381 118.899 118.700 -0.304 0.000 2.466 175 N HA 0.042 4.783 4.740 0.001 0.000 0.272 175 N C -0.836 174.670 175.510 -0.007 0.000 1.455 175 N CA -0.184 52.743 53.050 -0.204 0.000 0.875 175 N CB -0.225 38.156 38.487 -0.175 0.000 1.372 175 N HN 0.107 nan 8.380 nan 0.000 0.492 176 Y N 0.848 121.287 120.300 0.231 0.000 2.457 176 Y HA 0.152 4.702 4.550 0.001 0.000 0.341 176 Y C 1.367 177.443 175.900 0.294 0.000 1.240 176 Y CA -1.153 57.069 58.100 0.205 0.000 1.437 176 Y CB 0.352 38.877 38.460 0.110 0.000 1.328 176 Y HN 0.090 nan 8.280 nan 0.000 0.588 177 c N 5.507 124.340 118.600 0.389 0.000 2.585 177 c HA 0.505 5.075 4.570 0.001 0.000 0.406 177 c C 0.547 174.792 174.090 0.257 0.000 1.312 177 c CA -0.669 55.817 56.329 0.262 0.000 1.924 177 c CB -0.938 41.696 42.510 0.207 0.000 2.578 177 c HN 0.653 nan 8.230 nan 0.000 0.580 178 R N 2.240 122.748 120.500 0.012 0.000 2.831 178 R HA 0.416 4.756 4.340 0.001 0.000 0.266 178 R C -1.095 174.993 176.300 -0.353 0.000 1.051 178 R CA -0.750 55.247 56.100 -0.172 0.000 0.943 178 R CB 1.233 31.230 30.300 -0.505 0.000 1.228 178 R HN 0.599 nan 8.270 nan 0.000 0.467 179 N N 0.969 119.545 118.700 -0.208 0.000 2.752 179 N HA 0.288 5.029 4.740 0.001 0.000 0.260 179 N C -2.256 173.236 175.510 -0.030 0.000 1.562 179 N CA -1.723 51.306 53.050 -0.034 0.000 0.788 179 N CB 0.889 39.439 38.487 0.105 0.000 1.192 179 N HN 0.108 nan 8.380 nan 0.000 0.503 180 P HA -0.069 nan 4.420 nan 0.000 0.217 180 P C 0.344 177.772 177.300 0.213 0.000 1.148 180 P CA 1.186 64.225 63.100 -0.102 0.000 0.828 180 P CB 0.288 31.671 31.700 -0.529 0.000 0.783 181 R N -1.066 119.606 120.500 0.287 0.000 2.586 181 R HA 0.276 4.617 4.340 0.001 0.000 0.306 181 R C 0.649 177.063 176.300 0.190 0.000 1.079 181 R CA 0.102 56.385 56.100 0.305 0.000 1.083 181 R CB -0.438 30.079 30.300 0.361 0.000 1.306 181 R HN 0.070 nan 8.270 nan 0.000 0.567 182 G N 2.267 111.157 108.800 0.150 0.000 2.410 182 G HA2 -0.314 3.647 3.960 0.001 0.000 0.286 182 G HA3 -0.314 3.647 3.960 0.001 0.000 0.286 182 G C -0.093 174.865 174.900 0.096 0.000 0.884 182 G CA 0.681 45.846 45.100 0.107 0.000 1.130 182 G HN 0.462 nan 8.290 nan 0.000 0.492 183 E N -0.659 119.607 120.200 0.109 0.000 2.351 183 E HA 0.233 4.584 4.350 0.001 0.000 0.255 183 E C 0.963 177.588 176.600 0.041 0.000 1.188 183 E CA -0.786 55.650 56.400 0.060 0.000 0.940 183 E CB 0.593 30.303 29.700 0.017 0.000 1.094 183 E HN 0.137 nan 8.360 nan 0.000 0.474 184 E N 0.748 120.956 120.200 0.013 0.000 2.085 184 E HA -0.143 4.208 4.350 0.001 0.000 0.194 184 E C 1.953 178.559 176.600 0.010 0.000 0.994 184 E CA 1.294 57.700 56.400 0.009 0.000 0.801 184 E CB -0.575 29.124 29.700 -0.002 0.000 0.743 184 E HN 0.779 nan 8.360 nan 0.000 0.453 185 G N 0.334 109.133 108.800 -0.000 0.000 2.498 185 G HA2 0.048 4.009 3.960 0.001 0.000 0.219 185 G HA3 0.048 4.009 3.960 0.001 0.000 0.219 185 G C 0.857 175.787 174.900 0.050 0.000 1.119 185 G CA 0.924 46.032 45.100 0.013 0.000 0.766 185 G HN 0.568 nan 8.290 nan 0.000 0.552 186 G N -0.682 108.165 108.800 0.078 0.000 2.725 186 G HA2 -0.081 3.879 3.960 0.001 0.000 0.220 186 G HA3 -0.081 3.879 3.960 0.001 0.000 0.220 186 G C -2.756 172.245 174.900 0.170 0.000 1.357 186 G CA -0.547 44.603 45.100 0.083 0.000 0.866 186 G HN 0.271 nan 8.290 nan 0.000 0.548 187 P HA 0.258 nan 4.420 nan 0.000 0.263 187 P C 0.211 177.613 177.300 0.170 0.000 1.175 187 P CA 1.028 64.173 63.100 0.075 0.000 0.761 187 P CB 0.161 31.846 31.700 -0.025 0.000 0.794 188 W N 2.317 123.621 121.300 0.006 0.000 3.018 188 W HA 0.665 5.326 4.660 0.002 0.000 0.382 188 W C -1.438 175.071 176.519 -0.017 0.000 1.161 188 W CA -0.943 56.382 57.345 -0.034 0.000 1.144 188 W CB 0.450 29.852 29.460 -0.097 0.000 1.499 188 W HN 0.640 nan 8.180 nan 0.000 0.596 189 c N -0.969 117.639 118.600 0.013 0.000 3.306 189 c HA 0.739 5.309 4.570 0.001 0.000 0.335 189 c C -1.004 172.870 174.090 -0.359 0.000 1.382 189 c CA -0.909 55.108 56.329 -0.520 0.000 1.254 189 c CB 0.886 43.168 42.510 -0.380 0.000 1.555 189 c HN 0.534 nan 8.230 nan 0.000 0.463 190 F N 1.442 121.124 119.950 -0.446 0.000 2.382 190 F HA 0.571 5.099 4.527 0.001 0.000 0.331 190 F C 1.286 176.934 175.800 -0.253 0.000 1.121 190 F CA 0.262 58.102 58.000 -0.268 0.000 1.183 190 F CB 1.266 40.026 39.000 -0.400 0.000 1.207 190 F HN 0.699 nan 8.300 nan 0.000 0.555 191 T N 0.517 115.052 114.554 -0.031 0.000 2.875 191 T HA 0.172 4.523 4.350 0.001 0.000 0.284 191 T C 0.847 175.605 174.700 0.097 0.000 0.995 191 T CA -0.534 61.559 62.100 -0.011 0.000 1.060 191 T CB 1.168 70.019 68.868 -0.028 0.000 0.967 191 T HN 0.650 nan 8.240 nan 0.000 0.476 192 S N 1.936 117.676 115.700 0.067 0.000 2.603 192 S HA -0.002 4.469 4.470 0.001 0.000 0.229 192 S C 0.623 175.286 174.600 0.104 0.000 0.972 192 S CA -0.201 58.047 58.200 0.081 0.000 0.935 192 S CB -0.296 62.924 63.200 0.032 0.000 0.769 192 S HN 0.662 nan 8.310 nan 0.000 0.536 193 N N 1.582 120.367 118.700 0.142 0.000 2.392 193 N HA 0.308 5.049 4.740 0.001 0.000 0.283 193 N C -2.515 173.126 175.510 0.217 0.000 1.003 193 N CA -1.976 51.149 53.050 0.124 0.000 0.892 193 N CB 2.096 40.626 38.487 0.070 0.000 1.193 193 N HN -0.143 nan 8.380 nan 0.000 0.487 194 P HA -0.152 nan 4.420 nan 0.000 0.216 194 P C 0.910 178.273 177.300 0.104 0.000 1.150 194 P CA 1.129 64.234 63.100 0.008 0.000 0.843 194 P CB 0.327 32.003 31.700 -0.040 0.000 0.787 195 E N -0.360 119.892 120.200 0.086 0.000 2.204 195 E HA -0.071 4.280 4.350 0.001 0.000 0.194 195 E C -0.308 176.340 176.600 0.080 0.000 0.989 195 E CA 0.729 57.168 56.400 0.065 0.000 0.824 195 E CB 0.165 29.883 29.700 0.031 0.000 0.756 195 E HN 0.011 nan 8.360 nan 0.000 0.477 196 V N 1.777 121.761 119.914 0.118 0.000 2.447 196 V HA 0.170 4.291 4.120 0.001 0.000 0.292 196 V C 0.756 176.821 176.094 -0.049 0.000 1.021 196 V CA -0.542 61.770 62.300 0.020 0.000 0.850 196 V CB 1.448 33.242 31.823 -0.047 0.000 1.005 196 V HN 0.144 nan 8.190 nan 0.000 0.426 197 R N 4.648 125.072 120.500 -0.127 0.000 2.073 197 R HA -0.039 4.302 4.340 0.001 0.000 0.234 197 R C 0.284 176.488 176.300 -0.160 0.000 1.134 197 R CA 1.810 57.637 56.100 -0.455 0.000 0.952 197 R CB 0.155 30.536 30.300 0.135 0.000 0.850 197 R HN 0.749 nan 8.270 nan 0.000 0.433 198 Y N -2.456 117.782 120.300 -0.104 0.000 2.609 198 Y HA 0.612 5.163 4.550 0.001 0.000 0.336 198 Y C -1.575 174.276 175.900 -0.081 0.000 1.129 198 Y CA -1.498 56.545 58.100 -0.095 0.000 1.040 198 Y CB 1.228 39.579 38.460 -0.183 0.000 1.310 198 Y HN 0.108 nan 8.280 nan 0.000 0.460 199 E N 1.633 121.880 120.200 0.079 0.000 2.372 199 E HA 0.523 4.874 4.350 0.001 0.000 0.279 199 E C -2.061 174.632 176.600 0.155 0.000 0.946 199 E CA -1.062 55.355 56.400 0.027 0.000 0.769 199 E CB 3.124 32.799 29.700 -0.042 0.000 1.230 199 E HN 0.839 nan 8.360 nan 0.000 0.442 200 V N 2.994 122.982 119.914 0.124 0.000 2.924 200 V HA 0.201 4.322 4.120 0.001 0.000 0.305 200 V C -0.132 176.014 176.094 0.087 0.000 1.073 200 V CA -0.177 62.213 62.300 0.149 0.000 1.098 200 V CB 0.693 32.569 31.823 0.087 0.000 1.000 200 V HN 0.871 nan 8.190 nan 0.000 0.484 201 c N 3.923 122.569 118.600 0.077 0.000 2.328 201 c HA 0.370 4.941 4.570 0.001 0.000 0.378 201 c C 0.460 174.546 174.090 -0.007 0.000 1.249 201 c CA -0.635 55.711 56.329 0.029 0.000 2.204 201 c CB 0.832 43.357 42.510 0.025 0.000 2.218 201 c HN 0.885 nan 8.230 nan 0.000 0.564 202 D N 1.554 121.943 120.400 -0.019 0.000 2.622 202 D HA 0.397 5.038 4.640 0.001 0.000 0.262 202 D C -0.735 175.527 176.300 -0.064 0.000 1.189 202 D CA 0.188 54.168 54.000 -0.034 0.000 0.985 202 D CB -0.095 40.694 40.800 -0.019 0.000 0.994 202 D HN 0.401 nan 8.370 nan 0.000 0.513 203 I N 2.611 123.114 120.570 -0.111 0.000 2.378 203 I HA 0.300 4.471 4.170 0.001 0.000 0.291 203 I C -2.024 174.011 176.117 -0.136 0.000 0.992 203 I CA -2.055 59.144 61.300 -0.168 0.000 1.154 203 I CB 1.698 39.480 38.000 -0.363 0.000 1.315 203 I HN -0.032 nan 8.210 nan 0.000 0.448 204 P HA 0.080 nan 4.420 nan 0.000 0.270 204 P C -0.787 176.469 177.300 -0.072 0.000 1.223 204 P CA -0.431 62.627 63.100 -0.069 0.000 0.785 204 P CB 0.454 32.124 31.700 -0.050 0.000 0.923 205 Q N 0.304 120.075 119.800 -0.049 0.000 2.299 205 Q HA 0.084 4.425 4.340 0.001 0.000 0.246 205 Q C 1.075 177.058 176.000 -0.029 0.000 0.935 205 Q CA -0.077 55.703 55.803 -0.038 0.000 0.887 205 Q CB 0.785 29.508 28.738 -0.026 0.000 1.223 205 Q HN 0.542 nan 8.270 nan 0.000 0.439 206 c N 0.533 119.120 118.600 -0.021 0.000 2.411 206 c HA -0.119 4.452 4.570 0.001 0.000 0.279 206 c C 2.082 176.164 174.090 -0.013 0.000 1.288 206 c CA 1.222 57.542 56.329 -0.014 0.000 1.764 206 c CB -0.930 41.577 42.510 -0.005 0.000 1.974 206 c HN 0.815 nan 8.230 nan 0.000 0.498 207 S N 1.216 116.909 115.700 -0.012 0.000 2.803 207 S HA 0.071 4.542 4.470 0.001 0.000 0.226 207 S C 0.425 175.018 174.600 -0.012 0.000 0.962 207 S CA 0.562 58.756 58.200 -0.010 0.000 0.968 207 S CB -1.102 62.093 63.200 -0.008 0.000 0.786 207 S HN 0.904 nan 8.310 nan 0.000 0.527 208 E N 0.000 120.190 120.200 -0.016 0.000 2.725 208 E HA 0.000 4.351 4.350 0.001 0.000 0.291 208 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 208 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440