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 3mz8_1_B DATA FIRST_RESID 2 DATA SEQUENCE VDFNSESTRR KKKQKEIVDL HNSLRRRVSP TASNMLKMEW YPEAASNAER DATA SEQUENCE WANTcSLNHS PDNLRVLEGI QcGESIYMSS NARTWTEIIH LWHDEYKNFV DATA SEQUENCE YGVGANPPGS VTGHYTQIVW YQTYRAGcAV SYcPSSAWSY FYVcQYcPSG DATA SEQUENCE NFQGKTATPY KLGPPcGDcP SAcDNGLcTN PcTIYNKLTN cDSLLKQSSc DATA SEQUENCE QDDWIKSNcP AScFcRNKII 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.072 176.094 -0.037 0.000 1.182 2 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 2 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 3 D N 1.674 122.068 120.400 -0.010 0.000 2.533 3 D HA 0.475 5.051 4.640 -0.106 0.000 0.247 3 D C 0.940 177.295 176.300 0.092 0.000 1.056 3 D CA -1.104 52.907 54.000 0.019 0.000 1.054 3 D CB 1.239 42.059 40.800 0.034 0.000 1.400 3 D HN 0.096 nan 8.370 nan 0.000 0.533 4 F N 1.097 121.057 119.950 0.016 0.000 2.085 4 F HA -0.260 4.207 4.527 -0.100 0.000 0.299 4 F C 1.670 177.511 175.800 0.069 0.000 1.096 4 F CA 2.143 60.204 58.000 0.102 0.000 1.227 4 F CB -0.667 38.407 39.000 0.124 0.000 0.983 4 F HN 0.385 nan 8.300 nan 0.000 0.482 5 N N -0.453 118.223 118.700 -0.040 0.000 2.166 5 N HA -0.160 4.516 4.740 -0.106 0.000 0.186 5 N C 1.924 177.369 175.510 -0.109 0.000 1.019 5 N CA 1.474 54.439 53.050 -0.141 0.000 0.856 5 N CB -0.266 38.207 38.487 -0.023 0.000 0.993 5 N HN 0.230 nan 8.380 nan 0.000 0.426 6 S N 0.246 115.921 115.700 -0.042 0.000 2.400 6 S HA -0.087 4.319 4.470 -0.106 0.000 0.232 6 S C 0.900 175.511 174.600 0.019 0.000 1.025 6 S CA 1.032 59.226 58.200 -0.011 0.000 0.993 6 S CB -0.145 63.059 63.200 0.006 0.000 0.808 6 S HN 0.376 nan 8.310 nan 0.000 0.478 7 E N 1.372 121.588 120.200 0.026 0.000 2.419 7 E HA 0.221 4.508 4.350 -0.106 0.000 0.190 7 E C 0.127 176.865 176.600 0.230 0.000 1.040 7 E CA -0.085 56.429 56.400 0.189 0.000 0.900 7 E CB 0.006 29.811 29.700 0.176 0.000 1.054 7 E HN 0.231 nan 8.360 nan 0.000 0.462 8 S N 1.328 117.024 115.700 -0.006 0.000 2.533 8 S HA 0.031 4.438 4.470 -0.106 0.000 0.282 8 S C 1.375 175.980 174.600 0.008 0.000 1.304 8 S CA 0.030 58.208 58.200 -0.037 0.000 1.063 8 S CB 0.517 63.640 63.200 -0.128 0.000 0.881 8 S HN 0.313 nan 8.310 nan 0.000 0.493 9 T N 2.996 117.570 114.554 0.032 0.000 3.160 9 T HA 0.138 4.424 4.350 -0.106 0.000 0.257 9 T C 1.278 175.882 174.700 -0.160 0.000 1.147 9 T CA 0.185 62.215 62.100 -0.116 0.000 1.064 9 T CB -0.171 68.697 68.868 -0.001 0.000 0.949 9 T HN 0.647 nan 8.240 nan 0.000 0.526 10 R N 0.424 120.871 120.500 -0.089 0.000 2.313 10 R HA 0.215 4.492 4.340 -0.106 0.000 0.199 10 R C 0.592 176.809 176.300 -0.139 0.000 0.958 10 R CA 0.055 56.102 56.100 -0.088 0.000 1.047 10 R CB 0.181 30.458 30.300 -0.039 0.000 0.955 10 R HN 0.369 nan 8.270 nan 0.000 0.481 11 R N 0.740 121.136 120.500 -0.173 0.000 2.368 11 R HA 0.161 4.437 4.340 -0.106 0.000 0.302 11 R C 0.882 177.026 176.300 -0.259 0.000 1.002 11 R CA -0.279 55.718 56.100 -0.173 0.000 0.929 11 R CB 1.154 31.377 30.300 -0.129 0.000 1.073 11 R HN -0.033 nan 8.270 nan 0.000 0.464 12 K N 1.866 122.133 120.400 -0.223 0.000 2.097 12 K HA -0.174 4.082 4.320 -0.106 0.000 0.205 12 K C 1.582 178.034 176.600 -0.246 0.000 1.050 12 K CA 1.298 57.424 56.287 -0.267 0.000 0.938 12 K CB 0.094 32.486 32.500 -0.179 0.000 0.718 12 K HN 0.389 nan 8.250 nan 0.000 0.442 13 K N 1.448 121.744 120.400 -0.172 0.000 2.148 13 K HA -0.162 4.094 4.320 -0.106 0.000 0.204 13 K C 2.070 178.583 176.600 -0.145 0.000 1.050 13 K CA 1.218 57.427 56.287 -0.130 0.000 0.942 13 K CB 0.117 32.566 32.500 -0.084 0.000 0.724 13 K HN -0.126 nan 8.250 nan 0.000 0.446 14 K N 0.808 121.097 120.400 -0.184 0.000 2.062 14 K HA -0.107 4.150 4.320 -0.106 0.000 0.205 14 K C 1.927 178.326 176.600 -0.336 0.000 1.051 14 K CA 1.412 57.585 56.287 -0.190 0.000 0.941 14 K CB 0.103 32.501 32.500 -0.169 0.000 0.719 14 K HN 0.133 nan 8.250 nan 0.000 0.440 15 Q N 0.225 119.688 119.800 -0.562 0.000 2.061 15 Q HA -0.207 4.069 4.340 -0.106 0.000 0.204 15 Q C 2.003 177.782 176.000 -0.368 0.000 0.984 15 Q CA 1.947 57.221 55.803 -0.881 0.000 0.846 15 Q CB -0.169 27.764 28.738 -1.343 0.000 0.902 15 Q HN 0.259 nan 8.270 nan 0.000 0.421 16 K N 1.006 121.256 120.400 -0.251 0.000 2.057 16 K HA -0.252 4.005 4.320 -0.106 0.000 0.207 16 K C 1.918 178.494 176.600 -0.040 0.000 1.049 16 K CA 1.569 57.794 56.287 -0.104 0.000 0.931 16 K CB -0.021 32.426 32.500 -0.088 0.000 0.714 16 K HN 0.197 nan 8.250 nan 0.000 0.440 17 E N 0.763 120.932 120.200 -0.052 0.000 2.023 17 E HA -0.213 4.074 4.350 -0.106 0.000 0.196 17 E C 2.066 178.702 176.600 0.060 0.000 1.003 17 E CA 1.818 58.224 56.400 0.009 0.000 0.809 17 E CB -0.160 29.551 29.700 0.020 0.000 0.755 17 E HN 0.375 nan 8.360 nan 0.000 0.449 18 I N 0.679 121.277 120.570 0.048 0.000 2.118 18 I HA -0.310 3.797 4.170 -0.106 0.000 0.241 18 I C 2.519 178.791 176.117 0.258 0.000 1.070 18 I CA 1.085 62.485 61.300 0.168 0.000 1.327 18 I CB -0.488 37.562 38.000 0.083 0.000 1.034 18 I HN 0.100 nan 8.210 nan 0.000 0.405 19 V N 0.895 120.914 119.914 0.174 0.000 2.295 19 V HA -0.291 3.765 4.120 -0.106 0.000 0.246 19 V C 2.146 178.335 176.094 0.159 0.000 1.049 19 V CA 2.119 64.521 62.300 0.171 0.000 1.024 19 V CB -0.731 31.186 31.823 0.156 0.000 0.648 19 V HN 0.398 nan 8.190 nan 0.000 0.447 20 D N -0.113 120.351 120.400 0.108 0.000 2.117 20 D HA -0.143 4.433 4.640 -0.106 0.000 0.197 20 D C 1.978 178.331 176.300 0.088 0.000 0.987 20 D CA 1.142 55.192 54.000 0.083 0.000 0.829 20 D CB -0.373 40.456 40.800 0.050 0.000 0.961 20 D HN 0.336 nan 8.370 nan 0.000 0.460 21 L N 0.629 121.906 121.223 0.090 0.000 2.012 21 L HA -0.182 4.095 4.340 -0.106 0.000 0.210 21 L C 2.010 178.887 176.870 0.010 0.000 1.073 21 L CA 1.934 56.787 54.840 0.022 0.000 0.748 21 L CB -0.859 41.184 42.059 -0.026 0.000 0.891 21 L HN 0.034 nan 8.230 nan 0.000 0.431 22 H N -0.197 118.907 119.070 0.057 0.000 2.265 22 H HA -0.143 4.349 4.556 -0.107 0.000 0.295 22 H C 2.179 177.545 175.328 0.063 0.000 1.084 22 H CA 2.163 58.266 56.048 0.092 0.000 1.261 22 H CB -0.231 29.625 29.762 0.156 0.000 1.360 22 H HN 0.375 nan 8.280 nan 0.000 0.487 23 N N -0.349 118.468 118.700 0.195 0.000 2.149 23 N HA -0.160 4.517 4.740 -0.106 0.000 0.188 23 N C 2.094 177.638 175.510 0.057 0.000 1.019 23 N CA 1.263 54.381 53.050 0.115 0.000 0.857 23 N CB -0.438 38.108 38.487 0.099 0.000 0.997 23 N HN 0.226 nan 8.380 nan 0.000 0.426 24 S N 0.499 116.221 115.700 0.037 0.000 2.382 24 S HA 0.052 4.458 4.470 -0.106 0.000 0.228 24 S C 2.010 176.595 174.600 -0.026 0.000 1.027 24 S CA 0.581 58.785 58.200 0.005 0.000 0.991 24 S CB -0.078 63.123 63.200 0.003 0.000 0.823 24 S HN 0.216 nan 8.310 nan 0.000 0.469 25 L N 0.498 121.682 121.223 -0.064 0.000 2.109 25 L HA 0.013 4.290 4.340 -0.106 0.000 0.207 25 L C 2.816 179.683 176.870 -0.005 0.000 1.086 25 L CA 1.099 55.867 54.840 -0.120 0.000 0.760 25 L CB -0.436 41.451 42.059 -0.287 0.000 0.910 25 L HN 0.214 nan 8.230 nan 0.000 0.437 26 R N -0.232 120.280 120.500 0.021 0.000 2.096 26 R HA -0.096 4.180 4.340 -0.106 0.000 0.235 26 R C 2.446 178.726 176.300 -0.033 0.000 1.127 26 R CA 1.049 57.157 56.100 0.013 0.000 0.968 26 R CB -0.202 30.128 30.300 0.050 0.000 0.861 26 R HN 0.309 nan 8.270 nan 0.000 0.440 27 R N 0.265 120.755 120.500 -0.016 0.000 2.092 27 R HA -0.033 4.244 4.340 -0.106 0.000 0.231 27 R C 1.556 177.834 176.300 -0.037 0.000 1.119 27 R CA 1.060 57.143 56.100 -0.028 0.000 0.970 27 R CB -0.019 30.276 30.300 -0.009 0.000 0.864 27 R HN 0.154 nan 8.270 nan 0.000 0.440 28 R N 1.198 121.684 120.500 -0.023 0.000 2.391 28 R HA 0.086 4.362 4.340 -0.106 0.000 0.249 28 R C 0.273 176.573 176.300 0.000 0.000 0.957 28 R CA -0.188 55.904 56.100 -0.014 0.000 1.093 28 R CB 0.338 30.633 30.300 -0.009 0.000 1.156 28 R HN 0.029 nan 8.270 nan 0.000 0.526 29 V N -1.167 118.737 119.914 -0.016 0.000 2.872 29 V HA 0.170 4.226 4.120 -0.106 0.000 0.307 29 V C 0.245 176.355 176.094 0.026 0.000 1.072 29 V CA -0.403 61.912 62.300 0.026 0.000 1.148 29 V CB 1.586 33.334 31.823 -0.124 0.000 0.954 29 V HN 0.035 nan 8.190 nan 0.000 0.490 30 S N 5.059 120.841 115.700 0.137 0.000 2.594 30 S HA 0.671 5.077 4.470 -0.106 0.000 0.296 30 S C -2.001 172.750 174.600 0.251 0.000 1.124 30 S CA -1.071 57.207 58.200 0.129 0.000 1.011 30 S CB 1.476 64.727 63.200 0.085 0.000 1.016 30 S HN 1.067 nan 8.310 nan 0.000 0.485 31 P HA 0.210 nan 4.420 nan 0.000 0.272 31 P C -0.034 177.287 177.300 0.034 0.000 1.240 31 P CA -0.262 62.867 63.100 0.047 0.000 0.791 31 P CB 0.023 31.668 31.700 -0.091 0.000 0.978 32 T N -1.475 113.059 114.554 -0.033 0.000 2.906 32 T HA 0.397 4.683 4.350 -0.106 0.000 0.320 32 T C 0.324 174.953 174.700 -0.118 0.000 1.088 32 T CA -0.536 61.510 62.100 -0.090 0.000 1.120 32 T CB 0.053 68.883 68.868 -0.062 0.000 1.000 32 T HN 0.641 nan 8.240 nan 0.000 0.550 33 A N 1.344 124.028 122.820 -0.227 0.000 2.337 33 A HA 0.681 4.938 4.320 -0.106 0.000 0.331 33 A C 0.998 178.531 177.584 -0.085 0.000 1.137 33 A CA -0.389 51.532 52.037 -0.194 0.000 0.807 33 A CB 1.454 20.138 19.000 -0.527 0.000 1.250 33 A HN 1.164 nan 8.150 nan 0.000 0.468 34 S N -0.218 115.465 115.700 -0.027 0.000 2.526 34 S HA 0.041 4.448 4.470 -0.106 0.000 0.220 34 S C 0.339 174.932 174.600 -0.012 0.000 1.017 34 S CA 0.358 58.544 58.200 -0.025 0.000 0.930 34 S CB -0.111 63.076 63.200 -0.022 0.000 0.856 34 S HN 0.872 nan 8.310 nan 0.000 0.497 35 N N 0.617 119.319 118.700 0.004 0.000 2.571 35 N HA 0.303 4.980 4.740 -0.106 0.000 0.298 35 N C -0.724 174.873 175.510 0.144 0.000 1.671 35 N CA -0.401 52.683 53.050 0.056 0.000 0.900 35 N CB -0.016 38.489 38.487 0.031 0.000 1.365 35 N HN 0.270 nan 8.380 nan 0.000 0.493 36 M N 1.515 121.157 119.600 0.069 0.000 2.193 36 M HA 0.351 4.767 4.480 -0.106 0.000 0.342 36 M C -0.755 175.586 176.300 0.068 0.000 1.413 36 M CA -0.370 54.974 55.300 0.073 0.000 1.191 36 M CB 0.236 32.820 32.600 -0.027 0.000 1.633 36 M HN 0.172 nan 8.290 nan 0.000 0.458 37 L N 4.200 125.477 121.223 0.091 0.000 2.439 37 L HA 0.246 4.523 4.340 -0.106 0.000 0.269 37 L C 0.516 177.441 176.870 0.091 0.000 1.179 37 L CA -0.207 54.675 54.840 0.070 0.000 0.828 37 L CB 0.507 42.609 42.059 0.071 0.000 1.106 37 L HN 0.604 nan 8.230 nan 0.000 0.467 38 K N 3.152 123.599 120.400 0.078 0.000 2.249 38 K HA 0.348 4.604 4.320 -0.106 0.000 0.280 38 K C -0.575 176.113 176.600 0.147 0.000 1.033 38 K CA -0.413 55.930 56.287 0.093 0.000 0.946 38 K CB 0.748 33.286 32.500 0.063 0.000 1.005 38 K HN 0.500 nan 8.250 nan 0.000 0.469 39 M N 3.594 123.277 119.600 0.140 0.000 2.314 39 M HA 0.168 4.585 4.480 -0.106 0.000 0.342 39 M C -0.094 176.275 176.300 0.115 0.000 1.171 39 M CA -0.163 55.217 55.300 0.132 0.000 1.098 39 M CB 1.444 34.108 32.600 0.107 0.000 1.559 39 M HN 0.649 nan 8.290 nan 0.000 0.459 40 E N 1.235 121.490 120.200 0.091 0.000 2.369 40 E HA 0.333 4.620 4.350 -0.106 0.000 0.270 40 E C -1.591 175.068 176.600 0.098 0.000 0.909 40 E CA -0.996 55.470 56.400 0.111 0.000 0.775 40 E CB 1.738 31.514 29.700 0.127 0.000 1.270 40 E HN 0.716 nan 8.360 nan 0.000 0.445 41 W N 2.933 124.216 121.300 -0.028 0.000 2.266 41 W HA 0.198 4.794 4.660 -0.107 0.000 0.317 41 W C -1.525 175.016 176.519 0.036 0.000 1.310 41 W CA -0.327 56.992 57.345 -0.043 0.000 1.207 41 W CB 0.965 30.389 29.460 -0.061 0.000 1.199 41 W HN 0.582 nan 8.180 nan 0.000 0.544 42 Y N 9.542 129.469 120.300 -0.623 0.000 2.388 42 Y HA 0.286 4.773 4.550 -0.105 0.000 0.328 42 Y C -1.790 173.802 175.900 -0.514 0.000 0.963 42 Y CA -3.329 54.503 58.100 -0.446 0.000 1.240 42 Y CB 1.004 39.201 38.460 -0.439 0.000 1.118 42 Y HN 0.223 nan 8.280 nan 0.000 0.484 43 P HA -0.171 nan 4.420 nan 0.000 0.216 43 P C 0.987 178.029 177.300 -0.430 0.000 1.153 43 P CA 1.797 64.772 63.100 -0.208 0.000 0.858 43 P CB 0.607 32.298 31.700 -0.015 0.000 0.789 44 E N -0.500 119.242 120.200 -0.763 0.000 2.118 44 E HA -0.155 4.132 4.350 -0.106 0.000 0.195 44 E C 2.105 178.335 176.600 -0.617 0.000 0.992 44 E CA 1.612 57.605 56.400 -0.678 0.000 0.804 44 E CB -1.121 28.114 29.700 -0.774 0.000 0.741 44 E HN 0.165 nan 8.360 nan 0.000 0.458 45 A N 0.650 122.968 122.820 -0.836 0.000 1.929 45 A HA 0.022 4.279 4.320 -0.106 0.000 0.216 45 A C 2.323 179.663 177.584 -0.407 0.000 1.176 45 A CA 1.578 53.316 52.037 -0.499 0.000 0.628 45 A CB -0.656 18.092 19.000 -0.421 0.000 0.816 45 A HN 0.279 nan 8.150 nan 0.000 0.444 46 A N -0.182 122.359 122.820 -0.465 0.000 1.930 46 A HA -0.032 4.225 4.320 -0.106 0.000 0.217 46 A C 2.385 179.903 177.584 -0.109 0.000 1.175 46 A CA 1.951 53.812 52.037 -0.294 0.000 0.627 46 A CB -0.723 18.168 19.000 -0.182 0.000 0.815 46 A HN 0.482 nan 8.150 nan 0.000 0.443 47 S N 0.117 115.748 115.700 -0.115 0.000 2.383 47 S HA -0.146 4.261 4.470 -0.106 0.000 0.227 47 S C 1.877 176.456 174.600 -0.034 0.000 1.026 47 S CA 1.078 59.247 58.200 -0.051 0.000 0.981 47 S CB -0.495 62.665 63.200 -0.066 0.000 0.818 47 S HN 0.777 nan 8.310 nan 0.000 0.472 48 N N 1.332 119.985 118.700 -0.078 0.000 2.300 48 N HA -0.004 4.672 4.740 -0.106 0.000 0.179 48 N C 1.741 177.260 175.510 0.016 0.000 1.016 48 N CA 0.853 53.879 53.050 -0.040 0.000 0.876 48 N CB -0.142 38.287 38.487 -0.098 0.000 0.979 48 N HN 0.409 nan 8.380 nan 0.000 0.432 49 A N 0.868 123.676 122.820 -0.020 0.000 2.014 49 A HA -0.110 4.147 4.320 -0.106 0.000 0.218 49 A C 1.973 179.615 177.584 0.098 0.000 1.163 49 A CA 0.985 53.043 52.037 0.035 0.000 0.652 49 A CB -0.353 18.624 19.000 -0.038 0.000 0.808 49 A HN 0.511 nan 8.150 nan 0.000 0.449 50 E N -0.263 119.982 120.200 0.075 0.000 2.112 50 E HA -0.115 4.172 4.350 -0.106 0.000 0.190 50 E C 2.195 178.860 176.600 0.109 0.000 0.979 50 E CA 0.454 56.910 56.400 0.095 0.000 0.814 50 E CB -0.094 29.652 29.700 0.078 0.000 0.762 50 E HN 0.544 nan 8.360 nan 0.000 0.460 51 R N 0.014 120.583 120.500 0.115 0.000 2.081 51 R HA -0.146 4.130 4.340 -0.106 0.000 0.235 51 R C 2.244 178.670 176.300 0.210 0.000 1.131 51 R CA 1.656 57.839 56.100 0.137 0.000 0.960 51 R CB -0.464 29.913 30.300 0.128 0.000 0.856 51 R HN 0.482 nan 8.270 nan 0.000 0.436 52 W N 0.912 122.230 121.300 0.031 0.000 2.379 52 W HA -0.134 4.481 4.660 -0.076 0.000 0.307 52 W C 1.962 178.548 176.519 0.112 0.000 1.200 52 W CA 1.201 58.584 57.345 0.064 0.000 1.297 52 W CB -0.089 29.395 29.460 0.040 0.000 1.140 52 W HN 0.133 nan 8.180 nan 0.000 0.507 53 A N 0.988 123.835 122.820 0.046 0.000 1.978 53 A HA -0.254 4.003 4.320 -0.106 0.000 0.220 53 A C 1.555 179.183 177.584 0.073 0.000 1.170 53 A CA 1.828 53.825 52.037 -0.066 0.000 0.636 53 A CB -1.014 17.940 19.000 -0.077 0.000 0.810 53 A HN 0.362 nan 8.150 nan 0.000 0.448 54 N N -0.304 118.422 118.700 0.044 0.000 2.515 54 N HA -0.077 4.599 4.740 -0.106 0.000 0.185 54 N C 1.696 177.181 175.510 -0.041 0.000 1.109 54 N CA 1.508 54.575 53.050 0.028 0.000 0.903 54 N CB -0.347 38.172 38.487 0.054 0.000 0.969 54 N HN 0.747 nan 8.380 nan 0.000 0.450 55 T N -2.959 111.520 114.554 -0.125 0.000 2.985 55 T HA -0.036 4.251 4.350 -0.106 0.000 0.266 55 T C 1.196 175.751 174.700 -0.241 0.000 1.076 55 T CA 0.368 62.344 62.100 -0.205 0.000 1.135 55 T CB -0.417 68.219 68.868 -0.387 0.000 0.890 55 T HN 0.230 nan 8.240 nan 0.000 0.480 56 c N 2.156 120.622 118.600 -0.223 0.000 4.529 56 c HA -0.160 4.347 4.570 -0.106 0.000 0.296 56 c C 1.961 175.820 174.090 -0.385 0.000 1.353 56 c CA 0.429 56.606 56.329 -0.254 0.000 2.011 56 c CB -3.201 39.180 42.510 -0.216 0.000 1.235 56 c HN 0.843 nan 8.230 nan 0.000 0.784 57 S N -1.010 114.396 115.700 -0.491 0.000 2.489 57 S HA 0.159 4.566 4.470 -0.106 0.000 0.228 57 S C 0.901 175.247 174.600 -0.423 0.000 0.995 57 S CA 0.803 58.753 58.200 -0.418 0.000 0.934 57 S CB -0.097 62.808 63.200 -0.492 0.000 0.771 57 S HN 0.892 nan 8.310 nan 0.000 0.522 58 L N 1.031 121.747 121.223 -0.846 0.000 3.843 58 L HA -0.171 4.105 4.340 -0.106 0.000 0.411 58 L C 0.083 176.714 176.870 -0.399 0.000 1.205 58 L CA 0.842 55.083 54.840 -0.999 0.000 0.945 58 L CB -2.802 38.915 42.059 -0.570 0.000 1.929 58 L HN 0.674 nan 8.230 nan 0.000 0.934 59 N N -2.711 115.963 118.700 -0.045 0.000 3.277 59 N HA 0.310 4.986 4.740 -0.106 0.000 0.278 59 N C -0.537 175.290 175.510 0.529 0.000 1.544 59 N CA -0.990 52.186 53.050 0.211 0.000 0.869 59 N CB 1.034 39.627 38.487 0.176 0.000 1.584 59 N HN 0.145 nan 8.380 nan 0.000 0.564 60 H N 0.252 119.580 119.070 0.431 0.000 2.690 60 H HA 0.138 4.632 4.556 -0.103 0.000 0.365 60 H C -0.103 175.388 175.328 0.272 0.000 1.142 60 H CA 0.353 56.614 56.048 0.355 0.000 1.417 60 H CB 1.003 30.865 29.762 0.167 0.000 1.446 60 H HN 0.499 nan 8.280 nan 0.000 0.599 61 S N 3.300 118.971 115.700 -0.049 0.000 2.617 61 S HA 0.370 4.777 4.470 -0.106 0.000 0.283 61 S C -2.545 171.817 174.600 -0.397 0.000 1.189 61 S CA -1.522 56.184 58.200 -0.823 0.000 1.036 61 S CB 1.667 63.732 63.200 -1.891 0.000 1.014 61 S HN 0.415 nan 8.310 nan 0.000 0.522 62 P HA 0.173 nan 4.420 nan 0.000 0.269 62 P C -0.110 177.069 177.300 -0.201 0.000 1.209 62 P CA -0.092 62.895 63.100 -0.188 0.000 0.776 62 P CB 0.495 32.118 31.700 -0.129 0.000 0.876 63 D N 1.613 121.927 120.400 -0.144 0.000 2.116 63 D HA -0.202 4.375 4.640 -0.106 0.000 0.193 63 D C 1.547 177.774 176.300 -0.121 0.000 0.998 63 D CA 1.960 55.880 54.000 -0.133 0.000 0.836 63 D CB -0.930 39.806 40.800 -0.105 0.000 0.951 63 D HN 0.643 nan 8.370 nan 0.000 0.449 64 N N -0.098 118.544 118.700 -0.098 0.000 2.585 64 N HA -0.138 4.539 4.740 -0.106 0.000 0.188 64 N C 1.342 176.799 175.510 -0.088 0.000 1.102 64 N CA 0.428 53.432 53.050 -0.077 0.000 0.920 64 N CB -0.089 38.366 38.487 -0.053 0.000 0.963 64 N HN 0.085 nan 8.380 nan 0.000 0.447 65 L N -0.430 120.713 121.223 -0.134 0.000 2.640 65 L HA 0.311 4.587 4.340 -0.106 0.000 0.230 65 L C 0.866 177.640 176.870 -0.160 0.000 1.123 65 L CA 0.256 55.009 54.840 -0.145 0.000 0.900 65 L CB 0.053 41.983 42.059 -0.216 0.000 1.146 65 L HN 0.073 nan 8.230 nan 0.000 0.484 66 R N -1.174 119.234 120.500 -0.154 0.000 2.652 66 R HA 0.350 4.626 4.340 -0.106 0.000 0.372 66 R C -0.723 175.513 176.300 -0.106 0.000 1.104 66 R CA -0.134 55.880 56.100 -0.143 0.000 1.072 66 R CB 0.850 31.052 30.300 -0.162 0.000 1.367 66 R HN -0.026 nan 8.270 nan 0.000 0.577 67 V N 2.882 122.745 119.914 -0.085 0.000 2.318 67 V HA 0.310 4.367 4.120 -0.106 0.000 0.271 67 V C -0.145 175.921 176.094 -0.047 0.000 1.030 67 V CA -0.363 61.899 62.300 -0.064 0.000 0.844 67 V CB 1.301 33.094 31.823 -0.051 0.000 1.015 67 V HN 0.213 nan 8.190 nan 0.000 0.460 68 L N 4.127 125.330 121.223 -0.034 0.000 2.313 68 L HA 0.540 4.816 4.340 -0.106 0.000 0.283 68 L C 0.781 177.669 176.870 0.030 0.000 1.013 68 L CA -0.589 54.245 54.840 -0.009 0.000 0.816 68 L CB 1.327 43.386 42.059 0.001 0.000 1.236 68 L HN 0.648 nan 8.230 nan 0.000 0.419 69 E N 2.587 122.805 120.200 0.030 0.000 2.403 69 E HA -0.298 3.989 4.350 -0.106 0.000 0.241 69 E C 1.098 177.721 176.600 0.038 0.000 1.201 69 E CA 0.587 57.014 56.400 0.046 0.000 0.721 69 E CB -0.935 28.818 29.700 0.088 0.000 1.245 69 E HN 1.187 nan 8.360 nan 0.000 0.392 70 G N -0.917 107.894 108.800 0.018 0.000 2.225 70 G HA2 -0.297 3.599 3.960 -0.106 0.000 0.254 70 G HA3 -0.297 3.599 3.960 -0.106 0.000 0.254 70 G C 0.266 175.167 174.900 0.003 0.000 0.988 70 G CA 0.305 45.414 45.100 0.015 0.000 0.625 70 G HN 0.305 nan 8.290 nan 0.000 0.527 71 I N 1.034 121.597 120.570 -0.012 0.000 2.385 71 I HA 0.469 4.576 4.170 -0.106 0.000 0.294 71 I C 0.571 176.629 176.117 -0.099 0.000 0.988 71 I CA -1.255 60.000 61.300 -0.074 0.000 1.265 71 I CB 1.388 39.324 38.000 -0.105 0.000 1.388 71 I HN 0.201 nan 8.210 nan 0.000 0.480 72 Q N 4.754 124.474 119.800 -0.133 0.000 2.295 72 Q HA 0.275 4.552 4.340 -0.106 0.000 0.259 72 Q C -1.144 174.765 176.000 -0.151 0.000 0.976 72 Q CA 0.102 55.831 55.803 -0.122 0.000 0.923 72 Q CB 0.804 29.479 28.738 -0.106 0.000 1.185 72 Q HN 0.713 nan 8.270 nan 0.000 0.410 73 c N 3.214 121.737 118.600 -0.127 0.000 2.454 73 c HA 0.950 5.456 4.570 -0.106 0.000 0.336 73 c C 0.909 174.933 174.090 -0.111 0.000 1.189 73 c CA -0.438 55.819 56.329 -0.121 0.000 1.877 73 c CB 1.132 43.583 42.510 -0.099 0.000 2.348 73 c HN 1.004 nan 8.230 nan 0.000 0.508 74 G N 0.168 108.924 108.800 -0.074 0.000 2.532 74 G HA2 0.638 4.534 3.960 -0.106 0.000 0.291 74 G HA3 0.638 4.534 3.960 -0.106 0.000 0.291 74 G C -1.087 173.841 174.900 0.048 0.000 1.349 74 G CA -0.080 44.983 45.100 -0.061 0.000 1.038 74 G HN 0.892 nan 8.290 nan 0.000 0.518 75 E N -1.673 118.575 120.200 0.081 0.000 2.400 75 E HA 0.445 4.732 4.350 -0.106 0.000 0.285 75 E C -1.713 175.004 176.600 0.194 0.000 1.005 75 E CA -0.596 55.897 56.400 0.154 0.000 0.816 75 E CB 1.318 31.081 29.700 0.106 0.000 1.220 75 E HN 0.388 nan 8.360 nan 0.000 0.426 76 S N 3.360 119.121 115.700 0.102 0.000 2.536 76 S HA 0.704 5.110 4.470 -0.106 0.000 0.287 76 S C -0.529 174.036 174.600 -0.057 0.000 1.101 76 S CA -0.709 57.351 58.200 -0.232 0.000 0.950 76 S CB 0.947 63.520 63.200 -1.046 0.000 1.056 76 S HN 0.499 nan 8.310 nan 0.000 0.481 77 I N -0.266 120.357 120.570 0.089 0.000 3.145 77 I HA 0.804 4.911 4.170 -0.106 0.000 0.313 77 I C -1.769 174.826 176.117 0.796 0.000 1.122 77 I CA -1.100 60.478 61.300 0.463 0.000 0.987 77 I CB 2.026 40.170 38.000 0.240 0.000 1.236 77 I HN 0.648 nan 8.210 nan 0.000 0.453 78 Y N 2.059 122.720 120.300 0.601 0.000 2.521 78 Y HA 0.671 5.161 4.550 -0.100 0.000 0.332 78 Y C -1.414 174.802 175.900 0.526 0.000 1.121 78 Y CA -0.731 57.632 58.100 0.439 0.000 1.037 78 Y CB 2.414 40.899 38.460 0.042 0.000 1.330 78 Y HN 0.596 nan 8.280 nan 0.000 0.452 79 M N 3.415 123.135 119.600 0.199 0.000 2.535 79 M HA 0.611 5.028 4.480 -0.106 0.000 0.314 79 M C -1.018 175.532 176.300 0.417 0.000 1.153 79 M CA -0.718 54.821 55.300 0.399 0.000 0.924 79 M CB 2.325 35.110 32.600 0.309 0.000 1.710 79 M HN 0.540 nan 8.290 nan 0.000 0.451 80 S N -0.454 115.463 115.700 0.361 0.000 2.536 80 S HA 0.377 4.784 4.470 -0.106 0.000 0.271 80 S C 0.545 174.923 174.600 -0.371 0.000 1.134 80 S CA -0.447 57.762 58.200 0.015 0.000 0.897 80 S CB 1.604 64.919 63.200 0.192 0.000 1.094 80 S HN 0.826 nan 8.310 nan 0.000 0.473 81 S N 2.866 117.904 115.700 -1.105 0.000 2.453 81 S HA 0.029 4.436 4.470 -0.106 0.000 0.231 81 S C 0.404 174.859 174.600 -0.242 0.000 1.005 81 S CA 0.741 58.382 58.200 -0.931 0.000 0.949 81 S CB -0.865 61.477 63.200 -1.429 0.000 0.774 81 S HN 0.877 nan 8.310 nan 0.000 0.510 82 N N -0.319 118.217 118.700 -0.273 0.000 2.262 82 N HA 0.640 5.317 4.740 -0.106 0.000 0.295 82 N C -0.975 174.176 175.510 -0.598 0.000 1.161 82 N CA -0.778 52.060 53.050 -0.353 0.000 0.767 82 N CB 1.571 39.908 38.487 -0.249 0.000 1.499 82 N HN 0.147 nan 8.380 nan 0.000 0.476 83 A N 1.409 123.629 122.820 -1.000 0.000 2.488 83 A HA 0.349 4.606 4.320 -0.106 0.000 0.249 83 A C -0.001 177.422 177.584 -0.269 0.000 1.083 83 A CA -0.208 51.403 52.037 -0.711 0.000 0.768 83 A CB 0.044 18.647 19.000 -0.661 0.000 1.017 83 A HN 0.636 nan 8.150 nan 0.000 0.496 84 R N 0.967 121.391 120.500 -0.127 0.000 2.919 84 R HA 0.579 4.856 4.340 -0.106 0.000 0.260 84 R C -0.058 176.135 176.300 -0.178 0.000 1.067 84 R CA -0.333 55.657 56.100 -0.184 0.000 1.003 84 R CB 1.130 31.243 30.300 -0.311 0.000 1.192 84 R HN 0.818 nan 8.270 nan 0.000 0.488 85 T N -2.732 111.717 114.554 -0.175 0.000 2.904 85 T HA 0.136 4.422 4.350 -0.106 0.000 0.290 85 T C 0.877 175.461 174.700 -0.192 0.000 1.018 85 T CA -0.593 61.447 62.100 -0.101 0.000 1.075 85 T CB 0.642 69.498 68.868 -0.020 0.000 0.986 85 T HN 0.600 nan 8.240 nan 0.000 0.523 86 W N 1.299 122.574 121.300 -0.042 0.000 2.387 86 W HA -0.029 4.568 4.660 -0.105 0.000 0.272 86 W C 2.696 179.135 176.519 -0.134 0.000 1.224 86 W CA 1.041 58.338 57.345 -0.080 0.000 1.210 86 W CB -0.807 28.687 29.460 0.057 0.000 1.125 86 W HN 0.737 nan 8.180 nan 0.000 0.572 87 T N -0.067 114.550 114.554 0.105 0.000 2.777 87 T HA -0.172 4.114 4.350 -0.106 0.000 0.266 87 T C 1.412 176.137 174.700 0.042 0.000 1.040 87 T CA 1.605 63.748 62.100 0.072 0.000 1.141 87 T CB -0.146 68.794 68.868 0.120 0.000 0.868 87 T HN 0.256 nan 8.240 nan 0.000 0.444 88 E N 0.567 120.720 120.200 -0.078 0.000 2.047 88 E HA -0.066 4.221 4.350 -0.106 0.000 0.191 88 E C 2.224 178.607 176.600 -0.362 0.000 0.987 88 E CA 0.797 57.105 56.400 -0.154 0.000 0.799 88 E CB -0.114 29.454 29.700 -0.221 0.000 0.752 88 E HN 0.329 nan 8.360 nan 0.000 0.449 89 I N 1.315 121.500 120.570 -0.641 0.000 2.142 89 I HA -0.260 3.847 4.170 -0.106 0.000 0.240 89 I C 2.491 178.025 176.117 -0.972 0.000 1.078 89 I CA 1.407 62.032 61.300 -1.124 0.000 1.343 89 I CB -0.956 36.187 38.000 -1.428 0.000 1.046 89 I HN 0.149 nan 8.210 nan 0.000 0.405 90 I N -0.139 120.144 120.570 -0.479 0.000 2.361 90 I HA -0.306 3.800 4.170 -0.106 0.000 0.251 90 I C 2.622 178.721 176.117 -0.031 0.000 1.133 90 I CA 1.112 62.353 61.300 -0.099 0.000 1.413 90 I CB -0.516 37.494 38.000 0.017 0.000 1.073 90 I HN 0.293 nan 8.210 nan 0.000 0.424 91 H N 0.402 119.447 119.070 -0.041 0.000 2.395 91 H HA 0.013 4.505 4.556 -0.106 0.000 0.299 91 H C 2.376 177.763 175.328 0.099 0.000 1.070 91 H CA 1.137 57.228 56.048 0.071 0.000 1.356 91 H CB 0.002 29.772 29.762 0.014 0.000 1.401 91 H HN 0.321 nan 8.280 nan 0.000 0.524 92 L N -0.777 120.446 121.223 0.000 0.000 2.131 92 L HA -0.199 4.077 4.340 -0.106 0.000 0.210 92 L C 2.420 179.423 176.870 0.221 0.000 1.092 92 L CA 0.678 55.504 54.840 -0.025 0.000 0.759 92 L CB -0.283 41.530 42.059 -0.410 0.000 0.903 92 L HN 0.325 nan 8.230 nan 0.000 0.435 93 W N -0.441 120.970 121.300 0.185 0.000 2.409 93 W HA -0.127 4.465 4.660 -0.113 0.000 0.299 93 W C 2.648 179.385 176.519 0.363 0.000 1.203 93 W CA 1.134 58.670 57.345 0.318 0.000 1.298 93 W CB -0.992 28.633 29.460 0.275 0.000 1.127 93 W HN 0.290 nan 8.180 nan 0.000 0.528 94 H N 0.708 120.085 119.070 0.513 0.000 2.353 94 H HA -0.134 4.359 4.556 -0.106 0.000 0.300 94 H C 1.605 177.248 175.328 0.526 0.000 1.090 94 H CA 2.255 58.624 56.048 0.535 0.000 1.327 94 H CB -0.329 29.684 29.762 0.418 0.000 1.383 94 H HN -0.190 nan 8.280 nan 0.000 0.508 95 D N 0.684 121.319 120.400 0.393 0.000 2.280 95 D HA -0.173 4.404 4.640 -0.106 0.000 0.206 95 D C 1.550 177.754 176.300 -0.160 0.000 0.988 95 D CA 1.187 55.250 54.000 0.105 0.000 0.886 95 D CB -0.261 40.604 40.800 0.108 0.000 0.914 95 D HN 0.661 nan 8.370 nan 0.000 0.473 96 E N -0.342 119.872 120.200 0.023 0.000 2.401 96 E HA -0.192 4.094 4.350 -0.106 0.000 0.199 96 E C 1.739 178.219 176.600 -0.199 0.000 1.023 96 E CA 0.323 56.711 56.400 -0.021 0.000 0.859 96 E CB -0.300 29.480 29.700 0.133 0.000 0.780 96 E HN 0.660 nan 8.360 nan 0.000 0.523 97 Y N 0.351 120.342 120.300 -0.513 0.000 2.421 97 Y HA -0.042 4.444 4.550 -0.106 0.000 0.292 97 Y C 1.542 177.302 175.900 -0.235 0.000 1.136 97 Y CA 0.602 58.232 58.100 -0.783 0.000 1.255 97 Y CB -0.185 37.567 38.460 -1.180 0.000 0.991 97 Y HN -0.180 nan 8.280 nan 0.000 0.552 98 K N 0.816 120.727 120.400 -0.815 0.000 2.283 98 K HA -0.092 4.164 4.320 -0.106 0.000 0.202 98 K C 0.448 176.948 176.600 -0.166 0.000 1.048 98 K CA 1.501 57.480 56.287 -0.513 0.000 0.948 98 K CB -0.299 31.889 32.500 -0.519 0.000 0.742 98 K HN 0.553 nan 8.250 nan 0.000 0.458 99 N N -0.223 118.419 118.700 -0.097 0.000 2.321 99 N HA 0.106 4.783 4.740 -0.106 0.000 0.242 99 N C -1.236 174.344 175.510 0.116 0.000 1.141 99 N CA -0.341 52.712 53.050 0.004 0.000 0.864 99 N CB 0.385 38.879 38.487 0.011 0.000 1.100 99 N HN -0.034 nan 8.380 nan 0.000 0.510 100 F N 0.784 120.700 119.950 -0.057 0.000 2.578 100 F HA 0.516 4.979 4.527 -0.105 0.000 0.311 100 F C -1.252 174.577 175.800 0.048 0.000 1.094 100 F CA -0.820 57.183 58.000 0.005 0.000 0.923 100 F CB 1.363 40.372 39.000 0.015 0.000 1.230 100 F HN -0.348 nan 8.300 nan 0.000 0.450 101 V N 5.930 125.432 119.914 -0.686 0.000 2.531 101 V HA 0.212 4.268 4.120 -0.106 0.000 0.301 101 V C -0.987 174.720 176.094 -0.644 0.000 1.034 101 V CA -1.006 61.057 62.300 -0.395 0.000 0.865 101 V CB 1.488 33.179 31.823 -0.221 0.000 0.995 101 V HN 0.703 nan 8.190 nan 0.000 0.424 102 Y N 3.768 123.908 120.300 -0.267 0.000 2.610 102 Y HA 0.404 4.890 4.550 -0.106 0.000 0.332 102 Y C 1.396 177.194 175.900 -0.170 0.000 1.201 102 Y CA 1.822 59.842 58.100 -0.134 0.000 1.465 102 Y CB 0.832 39.318 38.460 0.043 0.000 1.283 102 Y HN 0.997 nan 8.280 nan 0.000 0.563 103 G N 2.784 111.244 108.800 -0.566 0.000 2.396 103 G HA2 -0.341 3.555 3.960 -0.106 0.000 0.242 103 G HA3 -0.341 3.555 3.960 -0.106 0.000 0.242 103 G C 0.703 175.479 174.900 -0.207 0.000 1.069 103 G CA 0.661 45.593 45.100 -0.279 0.000 0.633 103 G HN 0.733 nan 8.290 nan 0.000 0.517 104 V N 0.098 119.866 119.914 -0.242 0.000 2.581 104 V HA 0.595 4.651 4.120 -0.106 0.000 0.240 104 V C 2.037 177.990 176.094 -0.236 0.000 1.054 104 V CA 2.222 64.405 62.300 -0.195 0.000 1.076 104 V CB -0.343 31.385 31.823 -0.159 0.000 0.748 104 V HN 2.194 nan 8.190 nan 0.000 0.474 105 G N -0.248 108.282 108.800 -0.450 0.000 2.317 105 G HA2 0.221 4.118 3.960 -0.106 0.000 0.196 105 G HA3 0.221 4.118 3.960 -0.106 0.000 0.196 105 G C -0.160 174.572 174.900 -0.280 0.000 1.255 105 G CA -0.100 44.797 45.100 -0.339 0.000 1.243 105 G HN 1.066 nan 8.290 nan 0.000 0.535 106 A N 0.541 123.358 122.820 -0.004 0.000 2.409 106 A HA 0.613 4.869 4.320 -0.106 0.000 0.267 106 A C 0.320 177.900 177.584 -0.007 0.000 1.127 106 A CA 0.604 52.677 52.037 0.060 0.000 0.795 106 A CB -0.108 18.943 19.000 0.084 0.000 1.061 106 A HN 0.970 nan 8.150 nan 0.000 0.502 107 N N 4.202 122.901 118.700 -0.002 0.000 2.549 107 N HA 0.327 5.003 4.740 -0.106 0.000 0.281 107 N C -3.018 172.490 175.510 -0.003 0.000 1.084 107 N CA -1.354 51.686 53.050 -0.018 0.000 0.862 107 N CB 2.269 40.730 38.487 -0.043 0.000 1.333 107 N HN 0.454 nan 8.380 nan 0.000 0.523 108 P HA 0.293 nan 4.420 nan 0.000 0.274 108 P C -2.830 174.472 177.300 0.003 0.000 1.256 108 P CA -1.030 62.068 63.100 -0.003 0.000 0.795 108 P CB 0.029 31.728 31.700 -0.001 0.000 1.038 109 P HA 0.072 nan 4.420 nan 0.000 0.267 109 P C 1.015 178.321 177.300 0.010 0.000 1.200 109 P CA 1.326 64.429 63.100 0.004 0.000 0.772 109 P CB -0.167 31.532 31.700 -0.003 0.000 0.855 110 G N 0.750 109.559 108.800 0.014 0.000 2.217 110 G HA2 -0.238 3.659 3.960 -0.106 0.000 0.246 110 G HA3 -0.238 3.659 3.960 -0.106 0.000 0.246 110 G C 0.418 175.330 174.900 0.021 0.000 0.990 110 G CA 0.048 45.156 45.100 0.014 0.000 0.627 110 G HN 0.583 nan 8.290 nan 0.000 0.522 111 S N -0.309 115.409 115.700 0.030 0.000 2.579 111 S HA 0.473 4.880 4.470 -0.106 0.000 0.275 111 S C 0.632 175.257 174.600 0.041 0.000 1.345 111 S CA -0.131 58.092 58.200 0.038 0.000 1.031 111 S CB 1.994 65.223 63.200 0.048 0.000 0.892 111 S HN 0.675 nan 8.310 nan 0.000 0.529 112 V N 2.738 122.669 119.914 0.029 0.000 2.432 112 V HA 0.356 4.412 4.120 -0.106 0.000 0.275 112 V C 1.106 177.203 176.094 0.004 0.000 1.043 112 V CA 0.043 62.336 62.300 -0.011 0.000 0.925 112 V CB 0.996 32.791 31.823 -0.045 0.000 0.985 112 V HN 1.178 nan 8.190 nan 0.000 0.466 113 T N -0.330 114.221 114.554 -0.004 0.000 3.080 113 T HA 0.117 4.403 4.350 -0.106 0.000 0.280 113 T C 1.708 176.389 174.700 -0.032 0.000 0.926 113 T CA 0.490 62.614 62.100 0.039 0.000 0.883 113 T CB 0.350 69.312 68.868 0.158 0.000 1.194 113 T HN 0.651 nan 8.240 nan 0.000 0.541 114 G N 1.293 110.021 108.800 -0.120 0.000 2.485 114 G HA2 -0.202 3.695 3.960 -0.106 0.000 0.221 114 G HA3 -0.202 3.695 3.960 -0.106 0.000 0.221 114 G C 1.189 176.046 174.900 -0.072 0.000 1.115 114 G CA 1.021 46.041 45.100 -0.133 0.000 0.751 114 G HN 0.723 nan 8.290 nan 0.000 0.567 115 H N -2.325 116.734 119.070 -0.018 0.000 2.403 115 H HA 0.000 4.492 4.556 -0.107 0.000 0.298 115 H C 2.200 177.529 175.328 0.002 0.000 1.059 115 H CA 0.964 56.955 56.048 -0.095 0.000 1.363 115 H CB -0.011 29.749 29.762 -0.003 0.000 1.410 115 H HN 0.401 nan 8.280 nan 0.000 0.528 116 Y N 2.350 122.707 120.300 0.095 0.000 2.133 116 Y HA -0.251 4.235 4.550 -0.107 0.000 0.287 116 Y C 2.764 178.655 175.900 -0.014 0.000 1.134 116 Y CA 1.825 59.954 58.100 0.049 0.000 1.133 116 Y CB -0.753 37.678 38.460 -0.048 0.000 0.987 116 Y HN 0.177 nan 8.280 nan 0.000 0.502 117 T N -1.556 112.767 114.554 -0.384 0.000 2.803 117 T HA -0.260 4.027 4.350 -0.106 0.000 0.269 117 T C 1.740 176.377 174.700 -0.105 0.000 1.052 117 T CA 1.587 63.472 62.100 -0.358 0.000 1.136 117 T CB -0.514 68.266 68.868 -0.145 0.000 0.864 117 T HN 0.392 nan 8.240 nan 0.000 0.467 118 Q N 1.326 121.013 119.800 -0.189 0.000 2.079 118 Q HA 0.120 4.397 4.340 -0.106 0.000 0.200 118 Q C 2.124 177.924 176.000 -0.333 0.000 0.974 118 Q CA 1.357 56.968 55.803 -0.320 0.000 0.840 118 Q CB -0.785 27.643 28.738 -0.517 0.000 0.898 118 Q HN 0.700 nan 8.270 nan 0.000 0.430 119 I N 0.065 120.500 120.570 -0.224 0.000 2.335 119 I HA -0.189 3.917 4.170 -0.106 0.000 0.251 119 I C 1.378 177.523 176.117 0.048 0.000 1.129 119 I CA 1.276 62.575 61.300 -0.003 0.000 1.402 119 I CB -0.027 38.048 38.000 0.127 0.000 1.069 119 I HN 0.193 nan 8.210 nan 0.000 0.424 120 V N -3.799 116.078 119.914 -0.062 0.000 3.043 120 V HA 0.154 4.210 4.120 -0.106 0.000 0.357 120 V C 0.200 176.389 176.094 0.158 0.000 1.372 120 V CA -0.789 61.524 62.300 0.021 0.000 1.214 120 V CB -0.543 31.232 31.823 -0.079 0.000 1.224 120 V HN 0.306 nan 8.190 nan 0.000 0.507 121 W N 2.904 124.189 121.300 -0.025 0.000 2.546 121 W HA 0.201 4.800 4.660 -0.103 0.000 0.323 121 W C 1.447 178.019 176.519 0.089 0.000 1.272 121 W CA -0.301 57.071 57.345 0.045 0.000 1.404 121 W CB 0.698 30.111 29.460 -0.078 0.000 1.411 121 W HN 0.752 nan 8.180 nan 0.000 0.480 122 Y N 2.879 123.034 120.300 -0.242 0.000 2.132 122 Y HA -0.392 4.094 4.550 -0.106 0.000 0.280 122 Y C 2.104 178.005 175.900 0.002 0.000 1.193 122 Y CA 2.560 60.596 58.100 -0.106 0.000 1.157 122 Y CB -0.934 37.446 38.460 -0.133 0.000 0.966 122 Y HN 0.509 nan 8.280 nan 0.000 0.511 123 Q N 0.752 119.786 119.800 -1.277 0.000 2.167 123 Q HA -0.022 4.254 4.340 -0.106 0.000 0.202 123 Q C 0.111 176.100 176.000 -0.019 0.000 0.970 123 Q CA 1.136 56.494 55.803 -0.741 0.000 0.855 123 Q CB -0.066 28.273 28.738 -0.666 0.000 0.911 123 Q HN 0.543 nan 8.270 nan 0.000 0.438 124 T N 1.109 115.745 114.554 0.137 0.000 2.834 124 T HA 0.041 4.328 4.350 -0.106 0.000 0.298 124 T C -0.146 174.661 174.700 0.178 0.000 0.966 124 T CA 0.005 62.194 62.100 0.148 0.000 1.141 124 T CB 0.395 69.360 68.868 0.162 0.000 0.905 124 T HN 0.436 nan 8.240 nan 0.000 0.535 125 Y N 0.731 121.037 120.300 0.009 0.000 2.610 125 Y HA 0.519 5.006 4.550 -0.104 0.000 0.254 125 Y C 0.198 176.072 175.900 -0.044 0.000 1.110 125 Y CA -1.059 57.039 58.100 -0.003 0.000 1.238 125 Y CB 0.490 38.942 38.460 -0.012 0.000 1.322 125 Y HN 0.297 nan 8.280 nan 0.000 0.547 126 R N 1.574 121.746 120.500 -0.546 0.000 2.686 126 R HA 0.880 5.157 4.340 -0.106 0.000 0.286 126 R C -1.372 174.716 176.300 -0.354 0.000 0.969 126 R CA -0.755 55.030 56.100 -0.525 0.000 0.898 126 R CB 2.167 31.931 30.300 -0.894 0.000 1.183 126 R HN 0.286 nan 8.270 nan 0.000 0.456 127 A N 0.771 123.353 122.820 -0.396 0.000 2.520 127 A HA 0.806 5.063 4.320 -0.106 0.000 0.298 127 A C -1.101 175.933 177.584 -0.917 0.000 1.051 127 A CA -0.743 50.922 52.037 -0.621 0.000 0.690 127 A CB 2.221 20.823 19.000 -0.664 0.000 1.281 127 A HN 0.761 nan 8.150 nan 0.000 0.402 128 G N 0.203 108.424 108.800 -0.964 0.000 2.739 128 G HA2 0.554 4.451 3.960 -0.106 0.000 0.291 128 G HA3 0.554 4.451 3.960 -0.106 0.000 0.291 128 G C -0.726 173.720 174.900 -0.758 0.000 1.478 128 G CA -0.294 44.062 45.100 -1.240 0.000 1.062 128 G HN 1.020 nan 8.290 nan 0.000 0.532 129 c N 0.527 118.751 118.600 -0.627 0.000 2.822 129 c HA 1.056 5.562 4.570 -0.106 0.000 0.341 129 c C 0.386 174.490 174.090 0.023 0.000 1.301 129 c CA -0.178 56.020 56.329 -0.218 0.000 1.706 129 c CB 1.448 43.705 42.510 -0.421 0.000 2.178 129 c HN 1.353 nan 8.230 nan 0.000 0.481 130 A N -0.147 122.835 122.820 0.270 0.000 2.590 130 A HA 0.678 4.935 4.320 -0.106 0.000 0.296 130 A C -1.650 176.272 177.584 0.564 0.000 1.050 130 A CA -0.285 51.980 52.037 0.381 0.000 0.697 130 A CB 0.846 19.964 19.000 0.196 0.000 1.277 130 A HN 1.423 nan 8.150 nan 0.000 0.411 131 V N 1.651 121.849 119.914 0.473 0.000 2.769 131 V HA 0.934 4.990 4.120 -0.106 0.000 0.312 131 V C -0.034 176.217 176.094 0.262 0.000 1.061 131 V CA 0.411 62.800 62.300 0.148 0.000 0.931 131 V CB 2.173 33.881 31.823 -0.192 0.000 1.010 131 V HN 2.010 nan 8.190 nan 0.000 0.433 132 S N 4.879 120.725 115.700 0.243 0.000 2.667 132 S HA 0.648 5.054 4.470 -0.106 0.000 0.292 132 S C -1.370 173.272 174.600 0.070 0.000 1.126 132 S CA -0.599 57.793 58.200 0.320 0.000 0.881 132 S CB 1.794 65.103 63.200 0.181 0.000 1.132 132 S HN 1.038 nan 8.310 nan 0.000 0.492 133 Y N 0.736 120.769 120.300 -0.445 0.000 2.464 133 Y HA 0.524 5.023 4.550 -0.084 0.000 0.326 133 Y C -0.932 174.680 175.900 -0.482 0.000 0.969 133 Y CA -1.463 56.137 58.100 -0.834 0.000 1.270 133 Y CB 0.487 38.113 38.460 -1.391 0.000 1.103 133 Y HN 0.908 nan 8.280 nan 0.000 0.491 134 c N 9.383 127.507 118.600 -0.793 0.000 2.136 134 c HA 0.236 4.742 4.570 -0.106 0.000 0.381 134 c C -1.044 172.588 174.090 -0.763 0.000 1.039 134 c CA -1.320 54.639 56.329 -0.618 0.000 1.491 134 c CB -0.503 41.777 42.510 -0.383 0.000 1.663 134 c HN 0.685 nan 8.230 nan 0.000 0.470 135 P HA -0.104 nan 4.420 nan 0.000 0.240 135 P C 1.182 178.277 177.300 -0.342 0.000 1.186 135 P CA 1.182 63.885 63.100 -0.662 0.000 0.755 135 P CB 0.039 31.478 31.700 -0.434 0.000 0.870 136 S N -2.367 113.152 115.700 -0.302 0.000 2.593 136 S HA 0.105 4.512 4.470 -0.106 0.000 0.217 136 S C 0.878 175.383 174.600 -0.159 0.000 0.966 136 S CA -0.129 57.954 58.200 -0.195 0.000 0.914 136 S CB -0.431 62.665 63.200 -0.173 0.000 0.776 136 S HN 0.208 nan 8.310 nan 0.000 0.523 137 S N -0.982 114.617 115.700 -0.169 0.000 2.704 137 S HA 0.786 5.192 4.470 -0.106 0.000 0.296 137 S C 0.656 175.236 174.600 -0.033 0.000 1.138 137 S CA -0.151 57.997 58.200 -0.085 0.000 0.875 137 S CB 1.230 64.380 63.200 -0.083 0.000 1.151 137 S HN 0.363 nan 8.310 nan 0.000 0.500 138 A N 0.590 123.471 122.820 0.102 0.000 2.095 138 A HA 0.276 4.532 4.320 -0.106 0.000 0.212 138 A C 0.787 178.532 177.584 0.269 0.000 1.162 138 A CA -0.177 51.970 52.037 0.183 0.000 0.753 138 A CB -0.186 18.988 19.000 0.291 0.000 0.840 138 A HN 0.801 nan 8.150 nan 0.000 0.468 139 W N 1.722 122.995 121.300 -0.045 0.000 1.714 139 W HA 0.233 4.824 4.660 -0.115 0.000 0.363 139 W C 0.187 176.669 176.519 -0.061 0.000 0.724 139 W CA -0.407 56.939 57.345 0.003 0.000 1.804 139 W CB 0.594 30.046 29.460 -0.014 0.000 1.900 139 W HN 0.386 nan 8.180 nan 0.000 0.296 140 S N 0.279 115.956 115.700 -0.039 0.000 2.423 140 S HA -0.168 4.238 4.470 -0.106 0.000 0.231 140 S C 0.167 174.513 174.600 -0.424 0.000 1.014 140 S CA 0.927 58.902 58.200 -0.375 0.000 0.965 140 S CB -0.243 62.540 63.200 -0.695 0.000 0.785 140 S HN 0.257 nan 8.310 nan 0.000 0.495 141 Y N 1.158 121.463 120.300 0.009 0.000 2.504 141 Y HA 0.368 4.860 4.550 -0.098 0.000 0.351 141 Y C -0.247 175.725 175.900 0.120 0.000 0.988 141 Y CA -1.091 57.032 58.100 0.039 0.000 1.239 141 Y CB -0.206 38.305 38.460 0.085 0.000 1.128 141 Y HN 0.148 nan 8.280 nan 0.000 0.525 142 F N 4.935 124.833 119.950 -0.087 0.000 2.371 142 F HA 0.394 4.887 4.527 -0.057 0.000 0.363 142 F C -1.015 174.742 175.800 -0.072 0.000 1.122 142 F CA -1.021 56.976 58.000 -0.006 0.000 1.129 142 F CB 0.381 39.357 39.000 -0.040 0.000 1.173 142 F HN 0.385 nan 8.300 nan 0.000 0.489 143 Y N 4.748 125.169 120.300 0.203 0.000 2.341 143 Y HA 0.558 5.044 4.550 -0.106 0.000 0.337 143 Y C -0.537 175.442 175.900 0.132 0.000 1.014 143 Y CA -0.908 57.233 58.100 0.068 0.000 1.111 143 Y CB 1.767 40.156 38.460 -0.119 0.000 1.194 143 Y HN 0.170 nan 8.280 nan 0.000 0.462 144 V N 2.800 122.933 119.914 0.364 0.000 2.686 144 V HA 0.440 4.497 4.120 -0.106 0.000 0.306 144 V C -0.851 175.458 176.094 0.358 0.000 1.065 144 V CA -0.926 61.530 62.300 0.260 0.000 0.894 144 V CB 1.730 33.548 31.823 -0.008 0.000 1.004 144 V HN 0.860 nan 8.190 nan 0.000 0.424 145 c N 4.172 122.926 118.600 0.257 0.000 2.396 145 c HA 0.622 5.129 4.570 -0.106 0.000 0.321 145 c C -0.181 173.755 174.090 -0.256 0.000 1.233 145 c CA -0.688 55.616 56.329 -0.042 0.000 1.440 145 c CB 1.460 43.975 42.510 0.008 0.000 2.110 145 c HN 0.916 nan 8.230 nan 0.000 0.473 146 Q N 1.851 121.401 119.800 -0.416 0.000 2.312 146 Q HA 0.552 4.828 4.340 -0.106 0.000 0.263 146 Q C -1.683 174.011 176.000 -0.510 0.000 0.995 146 Q CA -0.452 55.163 55.803 -0.312 0.000 0.853 146 Q CB 2.294 30.911 28.738 -0.202 0.000 1.300 146 Q HN 0.677 nan 8.270 nan 0.000 0.448 147 Y N 0.219 120.413 120.300 -0.176 0.000 2.393 147 Y HA 0.470 4.956 4.550 -0.108 0.000 0.341 147 Y C -0.332 175.444 175.900 -0.207 0.000 0.988 147 Y CA -0.863 57.120 58.100 -0.194 0.000 1.078 147 Y CB 1.483 39.842 38.460 -0.168 0.000 1.203 147 Y HN 0.559 nan 8.280 nan 0.000 0.453 148 c N 5.031 123.554 118.600 -0.128 0.000 2.482 148 c HA 0.528 5.034 4.570 -0.106 0.000 0.317 148 c C -2.389 171.503 174.090 -0.330 0.000 1.197 148 c CA -1.758 54.435 56.329 -0.228 0.000 1.432 148 c CB 1.848 44.213 42.510 -0.242 0.000 2.062 148 c HN 0.533 nan 8.230 nan 0.000 0.471 149 P HA 0.152 nan 4.420 nan 0.000 0.276 149 P C -0.058 177.119 177.300 -0.205 0.000 1.252 149 P CA 0.263 63.163 63.100 -0.333 0.000 0.802 149 P CB 0.803 32.108 31.700 -0.658 0.000 1.035 150 S N -0.006 115.561 115.700 -0.222 0.000 2.576 150 S HA 0.393 4.799 4.470 -0.106 0.000 0.272 150 S C 0.605 174.966 174.600 -0.397 0.000 1.352 150 S CA 0.218 58.278 58.200 -0.234 0.000 1.021 150 S CB -0.597 62.474 63.200 -0.215 0.000 0.887 150 S HN 0.654 nan 8.310 nan 0.000 0.542 151 G N 0.919 109.329 108.800 -0.649 0.000 2.887 151 G HA2 0.467 4.364 3.960 -0.106 0.000 0.277 151 G HA3 0.467 4.364 3.960 -0.106 0.000 0.277 151 G C -0.331 173.760 174.900 -1.349 0.000 1.346 151 G CA -0.724 43.414 45.100 -1.603 0.000 1.058 151 G HN 0.967 nan 8.290 nan 0.000 0.535 152 N N -1.799 115.698 118.700 -2.006 0.000 2.776 152 N HA -0.210 4.467 4.740 -0.106 0.000 0.250 152 N C -0.211 174.999 175.510 -0.500 0.000 1.112 152 N CA 0.163 52.639 53.050 -0.956 0.000 0.733 152 N CB -0.994 37.180 38.487 -0.521 0.000 1.097 152 N HN 0.403 nan 8.380 nan 0.000 0.558 153 F N 2.576 122.192 119.950 -0.557 0.000 2.607 153 F HA 0.004 4.467 4.527 -0.105 0.000 0.374 153 F C 1.107 176.859 175.800 -0.081 0.000 1.104 153 F CA 0.314 58.193 58.000 -0.202 0.000 1.296 153 F CB 0.546 39.522 39.000 -0.041 0.000 1.085 153 F HN 0.082 nan 8.300 nan 0.000 0.584 154 Q N 4.406 123.753 119.800 -0.755 0.000 2.392 154 Q HA 0.326 4.603 4.340 -0.106 0.000 0.262 154 Q C 1.004 176.892 176.000 -0.186 0.000 1.003 154 Q CA 0.944 56.504 55.803 -0.405 0.000 0.888 154 Q CB 0.743 29.239 28.738 -0.403 0.000 1.260 154 Q HN 1.136 nan 8.270 nan 0.000 0.435 155 G N 3.371 112.144 108.800 -0.046 0.000 2.284 155 G HA2 -0.210 3.687 3.960 -0.106 0.000 0.230 155 G HA3 -0.210 3.687 3.960 -0.106 0.000 0.230 155 G C 0.733 175.701 174.900 0.112 0.000 1.021 155 G CA 0.280 45.404 45.100 0.040 0.000 0.619 155 G HN 0.582 nan 8.290 nan 0.000 0.510 156 K N 1.096 121.614 120.400 0.196 0.000 2.367 156 K HA 0.191 4.447 4.320 -0.106 0.000 0.194 156 K C 2.420 179.241 176.600 0.368 0.000 1.027 156 K CA 1.294 57.776 56.287 0.324 0.000 1.075 156 K CB -0.244 32.593 32.500 0.563 0.000 0.845 156 K HN 0.665 nan 8.250 nan 0.000 0.529 157 T N -1.581 113.139 114.554 0.278 0.000 3.025 157 T HA -0.014 4.272 4.350 -0.106 0.000 0.270 157 T C 1.832 176.722 174.700 0.317 0.000 1.126 157 T CA 1.015 63.298 62.100 0.306 0.000 1.105 157 T CB -0.077 68.890 68.868 0.165 0.000 0.884 157 T HN 0.064 nan 8.240 nan 0.000 0.522 158 A N 1.776 124.704 122.820 0.180 0.000 2.119 158 A HA 0.230 4.486 4.320 -0.106 0.000 0.216 158 A C 1.705 179.161 177.584 -0.213 0.000 1.152 158 A CA 0.918 52.990 52.037 0.059 0.000 0.708 158 A CB -0.328 18.630 19.000 -0.071 0.000 0.805 158 A HN 0.667 nan 8.150 nan 0.000 0.460 159 T N -3.436 110.982 114.554 -0.226 0.000 3.418 159 T HA 0.389 4.676 4.350 -0.106 0.000 0.315 159 T C -1.957 172.503 174.700 -0.400 0.000 1.447 159 T CA -1.027 60.741 62.100 -0.554 0.000 1.641 159 T CB 1.380 70.007 68.868 -0.403 0.000 0.904 159 T HN 0.109 nan 8.240 nan 0.000 0.640 160 P HA -0.023 nan 4.420 nan 0.000 0.222 160 P C -0.162 176.802 177.300 -0.559 0.000 1.147 160 P CA 0.914 63.698 63.100 -0.526 0.000 0.790 160 P CB -0.247 31.431 31.700 -0.036 0.000 0.780 161 Y N -3.594 116.588 120.300 -0.197 0.000 2.571 161 Y HA 0.637 5.123 4.550 -0.106 0.000 0.341 161 Y C -0.277 175.546 175.900 -0.129 0.000 1.076 161 Y CA -2.625 55.347 58.100 -0.213 0.000 1.029 161 Y CB 0.486 38.929 38.460 -0.029 0.000 1.308 161 Y HN -0.441 nan 8.280 nan 0.000 0.461 162 K N 2.977 123.325 120.400 -0.087 0.000 2.416 162 K HA 0.194 4.450 4.320 -0.106 0.000 0.283 162 K C -0.827 175.853 176.600 0.133 0.000 1.037 162 K CA -0.061 56.197 56.287 -0.048 0.000 0.995 162 K CB 0.573 32.972 32.500 -0.169 0.000 0.938 162 K HN 0.981 nan 8.250 nan 0.000 0.475 163 L N 3.243 124.510 121.223 0.072 0.000 2.380 163 L HA 0.396 4.673 4.340 -0.106 0.000 0.273 163 L C 0.480 177.337 176.870 -0.022 0.000 1.138 163 L CA 0.709 55.537 54.840 -0.020 0.000 0.832 163 L CB 0.602 42.541 42.059 -0.201 0.000 1.124 163 L HN 0.915 nan 8.230 nan 0.000 0.454 164 G N 4.175 112.958 108.800 -0.029 0.000 2.343 164 G HA2 0.105 4.001 3.960 -0.106 0.000 0.289 164 G HA3 0.105 4.001 3.960 -0.106 0.000 0.289 164 G C -3.263 171.617 174.900 -0.034 0.000 1.295 164 G CA -0.791 44.290 45.100 -0.031 0.000 0.869 164 G HN 0.455 nan 8.290 nan 0.000 0.522 165 P HA 0.359 nan 4.420 nan 0.000 0.275 165 P C -2.744 174.536 177.300 -0.034 0.000 1.228 165 P CA -1.125 61.957 63.100 -0.030 0.000 0.786 165 P CB 0.390 32.076 31.700 -0.023 0.000 0.927 166 P HA -0.078 nan 4.420 nan 0.000 0.258 166 P C 0.183 177.466 177.300 -0.028 0.000 1.172 166 P CA 0.676 63.752 63.100 -0.040 0.000 0.762 166 P CB -0.516 31.162 31.700 -0.036 0.000 0.764 167 c N 2.544 121.128 118.600 -0.026 0.000 4.392 167 c HA -0.137 4.370 4.570 -0.106 0.000 0.280 167 c C 2.350 176.431 174.090 -0.016 0.000 1.381 167 c CA 1.056 57.375 56.329 -0.017 0.000 1.871 167 c CB -2.463 40.038 42.510 -0.014 0.000 1.323 167 c HN 0.841 nan 8.230 nan 0.000 0.772 168 G N 0.205 108.994 108.800 -0.019 0.000 2.475 168 G HA2 -0.209 3.688 3.960 -0.106 0.000 0.220 168 G HA3 -0.209 3.688 3.960 -0.106 0.000 0.220 168 G C 0.880 175.771 174.900 -0.015 0.000 1.125 168 G CA 1.587 46.677 45.100 -0.017 0.000 0.755 168 G HN 0.706 nan 8.290 nan 0.000 0.565 169 D N -0.996 119.395 120.400 -0.014 0.000 2.340 169 D HA 0.122 4.698 4.640 -0.106 0.000 0.217 169 D C 1.016 177.311 176.300 -0.009 0.000 1.081 169 D CA 0.271 54.264 54.000 -0.012 0.000 0.842 169 D CB 0.057 40.850 40.800 -0.011 0.000 0.934 169 D HN 0.407 nan 8.370 nan 0.000 0.511 170 c N -1.605 116.989 118.600 -0.010 0.000 3.319 170 c HA 0.390 4.897 4.570 -0.106 0.000 0.200 170 c C -1.997 172.086 174.090 -0.012 0.000 1.332 170 c CA -1.522 54.800 56.329 -0.011 0.000 1.170 170 c CB 0.503 43.008 42.510 -0.010 0.000 1.855 170 c HN -0.152 nan 8.230 nan 0.000 0.593 171 P HA -0.115 nan 4.420 nan 0.000 0.217 171 P C 1.426 178.719 177.300 -0.011 0.000 1.148 171 P CA 2.219 65.313 63.100 -0.011 0.000 0.828 171 P CB 0.111 31.805 31.700 -0.011 0.000 0.783 172 S N -2.597 113.095 115.700 -0.012 0.000 2.574 172 S HA 0.575 4.982 4.470 -0.106 0.000 0.242 172 S C 0.831 175.422 174.600 -0.014 0.000 0.982 172 S CA -0.055 58.138 58.200 -0.012 0.000 0.977 172 S CB -0.138 63.055 63.200 -0.012 0.000 0.814 172 S HN 0.069 nan 8.310 nan 0.000 0.464 173 A N 0.403 123.214 122.820 -0.015 0.000 3.106 173 A HA 0.534 4.790 4.320 -0.106 0.000 0.227 173 A C -0.284 177.291 177.584 -0.015 0.000 0.920 173 A CA -0.477 51.549 52.037 -0.018 0.000 1.088 173 A CB -0.326 18.659 19.000 -0.026 0.000 1.233 173 A HN 0.524 nan 8.150 nan 0.000 0.503 174 c N 0.487 119.080 118.600 -0.011 0.000 2.382 174 c HA 0.771 5.277 4.570 -0.106 0.000 0.327 174 c C -0.809 173.278 174.090 -0.005 0.000 1.250 174 c CA -0.160 56.165 56.329 -0.008 0.000 1.707 174 c CB 1.014 43.519 42.510 -0.009 0.000 2.272 174 c HN 0.639 nan 8.230 nan 0.000 0.506 175 D N 4.032 124.431 120.400 -0.001 0.000 2.412 175 D HA 0.213 4.790 4.640 -0.106 0.000 0.276 175 D C 0.107 176.409 176.300 0.003 0.000 1.196 175 D CA 0.110 54.111 54.000 0.003 0.000 0.905 175 D CB -0.392 40.413 40.800 0.008 0.000 1.081 175 D HN 0.815 nan 8.370 nan 0.000 0.502 176 N N 3.063 121.763 118.700 -0.000 0.000 2.696 176 N HA -0.247 4.430 4.740 -0.106 0.000 0.256 176 N C 0.776 176.283 175.510 -0.005 0.000 1.031 176 N CA 0.700 53.749 53.050 -0.002 0.000 0.730 176 N CB -0.839 37.649 38.487 0.002 0.000 0.894 176 N HN 0.789 nan 8.380 nan 0.000 0.544 177 G N -0.636 108.158 108.800 -0.010 0.000 2.175 177 G HA2 -0.256 3.640 3.960 -0.106 0.000 0.244 177 G HA3 -0.256 3.640 3.960 -0.106 0.000 0.244 177 G C -0.127 174.762 174.900 -0.017 0.000 0.982 177 G CA 0.449 45.538 45.100 -0.018 0.000 0.641 177 G HN 0.390 nan 8.290 nan 0.000 0.527 178 L N 0.112 121.332 121.223 -0.005 0.000 2.386 178 L HA 0.557 4.833 4.340 -0.106 0.000 0.271 178 L C 0.426 177.300 176.870 0.005 0.000 0.993 178 L CA -1.242 53.601 54.840 0.005 0.000 0.819 178 L CB 2.163 44.233 42.059 0.019 0.000 1.294 178 L HN 0.134 nan 8.230 nan 0.000 0.414 179 c N 0.851 119.457 118.600 0.009 0.000 2.536 179 c HA 0.357 4.864 4.570 -0.106 0.000 0.396 179 c C 1.510 175.592 174.090 -0.012 0.000 1.279 179 c CA -0.245 56.084 56.329 -0.001 0.000 2.148 179 c CB 0.666 43.180 42.510 0.007 0.000 2.584 179 c HN 0.916 nan 8.230 nan 0.000 0.579 180 T N -1.552 112.986 114.554 -0.027 0.000 3.182 180 T HA 0.067 4.354 4.350 -0.106 0.000 0.277 180 T C 0.216 174.868 174.700 -0.080 0.000 1.013 180 T CA -0.258 61.815 62.100 -0.045 0.000 0.900 180 T CB -0.512 68.342 68.868 -0.024 0.000 1.098 180 T HN 0.765 nan 8.240 nan 0.000 0.543 181 N N 1.803 120.453 118.700 -0.083 0.000 3.040 181 N HA 0.264 4.940 4.740 -0.106 0.000 0.305 181 N C -3.117 172.308 175.510 -0.142 0.000 1.611 181 N CA -1.934 51.056 53.050 -0.099 0.000 1.049 181 N CB 0.774 39.224 38.487 -0.062 0.000 1.342 181 N HN 0.263 nan 8.380 nan 0.000 0.497 182 P HA 0.064 nan 4.420 nan 0.000 0.275 182 P C -0.176 176.961 177.300 -0.272 0.000 1.228 182 P CA -0.417 62.491 63.100 -0.319 0.000 0.786 182 P CB 1.335 32.607 31.700 -0.713 0.000 0.927 183 c N 4.100 122.558 118.600 -0.236 0.000 2.281 183 c HA 0.250 4.757 4.570 -0.106 0.000 0.336 183 c C 1.900 175.757 174.090 -0.387 0.000 1.217 183 c CA 0.166 56.344 56.329 -0.252 0.000 1.730 183 c CB -1.389 40.987 42.510 -0.222 0.000 2.338 183 c HN 0.716 nan 8.230 nan 0.000 0.521 184 T N 3.925 118.307 114.554 -0.285 0.000 3.317 184 T HA 0.186 4.473 4.350 -0.106 0.000 0.250 184 T C 0.294 174.831 174.700 -0.271 0.000 1.106 184 T CA 0.089 62.069 62.100 -0.200 0.000 0.986 184 T CB -0.861 67.980 68.868 -0.046 0.000 1.010 184 T HN 0.822 nan 8.240 nan 0.000 0.560 185 I N -2.482 117.761 120.570 -0.545 0.000 2.828 185 I HA 0.824 4.931 4.170 -0.106 0.000 0.302 185 I C -1.695 173.986 176.117 -0.728 0.000 1.101 185 I CA -2.044 59.039 61.300 -0.362 0.000 1.031 185 I CB 1.867 39.794 38.000 -0.122 0.000 1.231 185 I HN -0.128 nan 8.210 nan 0.000 0.427 186 Y N 1.129 121.426 120.300 -0.005 0.000 2.524 186 Y HA 0.422 4.910 4.550 -0.104 0.000 0.347 186 Y C -0.265 175.606 175.900 -0.049 0.000 1.005 186 Y CA -0.872 57.214 58.100 -0.024 0.000 1.025 186 Y CB 1.503 39.949 38.460 -0.023 0.000 1.275 186 Y HN 0.547 nan 8.280 nan 0.000 0.460 187 N N 1.742 120.485 118.700 0.071 0.000 2.518 187 N HA 0.131 4.807 4.740 -0.106 0.000 0.266 187 N C -0.016 175.485 175.510 -0.014 0.000 1.196 187 N CA -0.277 52.765 53.050 -0.014 0.000 0.947 187 N CB 0.815 39.277 38.487 -0.041 0.000 1.098 187 N HN 0.594 nan 8.380 nan 0.000 0.450 188 K N 1.394 121.756 120.400 -0.063 0.000 2.387 188 K HA 0.168 4.424 4.320 -0.106 0.000 0.198 188 K C -0.454 176.113 176.600 -0.055 0.000 1.022 188 K CA 0.108 56.361 56.287 -0.057 0.000 1.128 188 K CB 0.303 32.752 32.500 -0.085 0.000 0.853 188 K HN 0.311 nan 8.250 nan 0.000 0.523 189 L N -0.841 120.344 121.223 -0.064 0.000 2.242 189 L HA 0.307 4.583 4.340 -0.106 0.000 0.261 189 L C 1.212 178.060 176.870 -0.036 0.000 1.052 189 L CA -0.268 54.555 54.840 -0.027 0.000 0.972 189 L CB 1.286 43.327 42.059 -0.030 0.000 1.562 189 L HN 0.024 nan 8.230 nan 0.000 0.509 190 T N -4.537 110.019 114.554 0.005 0.000 3.041 190 T HA 0.128 4.414 4.350 -0.106 0.000 0.276 190 T C 0.418 175.130 174.700 0.020 0.000 0.948 190 T CA 0.100 62.197 62.100 -0.005 0.000 0.885 190 T CB -0.159 68.758 68.868 0.081 0.000 1.175 190 T HN 0.503 nan 8.240 nan 0.000 0.529 191 N N 0.190 118.908 118.700 0.030 0.000 2.235 191 N HA 0.148 4.824 4.740 -0.106 0.000 0.231 191 N C 1.162 176.685 175.510 0.021 0.000 1.177 191 N CA -0.275 52.795 53.050 0.033 0.000 0.874 191 N CB -0.989 37.528 38.487 0.051 0.000 1.097 191 N HN 0.262 nan 8.380 nan 0.000 0.518 192 c N 0.934 119.535 118.600 0.001 0.000 2.398 192 c HA -0.149 4.357 4.570 -0.106 0.000 0.279 192 c C 1.938 176.021 174.090 -0.012 0.000 1.250 192 c CA 1.147 57.467 56.329 -0.015 0.000 1.786 192 c CB -1.023 41.460 42.510 -0.045 0.000 2.018 192 c HN 0.443 nan 8.230 nan 0.000 0.494 193 D N 0.884 121.280 120.400 -0.007 0.000 2.116 193 D HA -0.136 4.441 4.640 -0.106 0.000 0.193 193 D C 2.330 178.630 176.300 -0.000 0.000 0.998 193 D CA 2.178 56.174 54.000 -0.007 0.000 0.836 193 D CB -0.181 40.618 40.800 -0.001 0.000 0.951 193 D HN 0.657 nan 8.370 nan 0.000 0.449 194 S N -0.425 115.281 115.700 0.011 0.000 2.425 194 S HA 0.018 4.424 4.470 -0.106 0.000 0.225 194 S C 2.096 176.709 174.600 0.021 0.000 1.024 194 S CA 0.098 58.307 58.200 0.016 0.000 0.951 194 S CB -0.501 62.712 63.200 0.022 0.000 0.796 194 S HN 0.203 nan 8.310 nan 0.000 0.498 195 L N 0.129 121.370 121.223 0.029 0.000 2.079 195 L HA -0.054 4.223 4.340 -0.106 0.000 0.210 195 L C 1.931 178.816 176.870 0.025 0.000 1.081 195 L CA 1.027 55.894 54.840 0.044 0.000 0.752 195 L CB -0.520 41.576 42.059 0.063 0.000 0.896 195 L HN 0.321 nan 8.230 nan 0.000 0.433 196 L N -0.862 120.362 121.223 0.002 0.000 2.558 196 L HA -0.035 4.242 4.340 -0.106 0.000 0.225 196 L C 2.035 178.901 176.870 -0.006 0.000 1.128 196 L CA 1.113 55.946 54.840 -0.012 0.000 0.868 196 L CB -0.384 41.654 42.059 -0.036 0.000 1.006 196 L HN 0.085 nan 8.230 nan 0.000 0.454 197 K N 0.365 120.766 120.400 0.001 0.000 2.374 197 K HA 0.039 4.296 4.320 -0.106 0.000 0.196 197 K C 1.090 177.694 176.600 0.007 0.000 1.023 197 K CA 0.271 56.559 56.287 0.002 0.000 1.103 197 K CB 0.415 32.917 32.500 0.003 0.000 0.848 197 K HN 0.472 nan 8.250 nan 0.000 0.528 198 Q N -1.394 118.414 119.800 0.012 0.000 2.036 198 Q HA 0.206 4.482 4.340 -0.106 0.000 0.208 198 Q C -0.653 175.358 176.000 0.019 0.000 0.770 198 Q CA -0.511 55.301 55.803 0.015 0.000 0.992 198 Q CB 1.127 29.877 28.738 0.019 0.000 1.209 198 Q HN 0.016 nan 8.270 nan 0.000 0.445 199 S N 0.127 115.838 115.700 0.018 0.000 2.606 199 S HA 0.401 4.807 4.470 -0.106 0.000 0.290 199 S C -0.855 173.753 174.600 0.013 0.000 1.103 199 S CA -0.030 58.184 58.200 0.022 0.000 0.870 199 S CB 1.371 64.595 63.200 0.040 0.000 1.077 199 S HN 0.489 nan 8.310 nan 0.000 0.448 200 S N 1.621 117.326 115.700 0.010 0.000 2.652 200 S HA 0.366 4.773 4.470 -0.106 0.000 0.267 200 S C 1.184 175.776 174.600 -0.014 0.000 1.201 200 S CA -0.133 58.064 58.200 -0.005 0.000 0.996 200 S CB 0.313 63.513 63.200 -0.001 0.000 1.054 200 S HN 0.832 nan 8.310 nan 0.000 0.561 201 c N 0.968 119.543 118.600 -0.042 0.000 2.576 201 c HA 0.223 4.730 4.570 -0.106 0.000 0.267 201 c C 2.419 176.497 174.090 -0.020 0.000 1.364 201 c CA -0.192 56.088 56.329 -0.082 0.000 1.723 201 c CB -1.594 40.807 42.510 -0.181 0.000 1.778 201 c HN 0.717 nan 8.230 nan 0.000 0.572 202 Q N 0.733 120.541 119.800 0.013 0.000 2.369 202 Q HA -0.005 4.271 4.340 -0.106 0.000 0.206 202 Q C 0.504 176.537 176.000 0.055 0.000 0.963 202 Q CA 0.918 56.746 55.803 0.041 0.000 0.894 202 Q CB -0.361 28.397 28.738 0.035 0.000 0.965 202 Q HN 0.637 nan 8.270 nan 0.000 0.475 203 D N 1.167 121.599 120.400 0.055 0.000 2.371 203 D HA -0.031 4.545 4.640 -0.106 0.000 0.256 203 D C 0.497 176.862 176.300 0.108 0.000 1.193 203 D CA 0.077 54.128 54.000 0.085 0.000 0.881 203 D CB 0.677 41.536 40.800 0.099 0.000 1.143 203 D HN -0.094 nan 8.370 nan 0.000 0.473 204 D N 2.871 123.346 120.400 0.126 0.000 2.178 204 D HA -0.169 4.407 4.640 -0.106 0.000 0.201 204 D C 1.397 177.803 176.300 0.176 0.000 0.980 204 D CA 0.761 54.843 54.000 0.137 0.000 0.842 204 D CB -0.001 40.875 40.800 0.126 0.000 0.948 204 D HN 0.610 nan 8.370 nan 0.000 0.472 205 W N 1.547 122.861 121.300 0.022 0.000 2.407 205 W HA -0.005 4.591 4.660 -0.106 0.000 0.305 205 W C 2.206 178.733 176.519 0.013 0.000 1.196 205 W CA 0.652 58.009 57.345 0.019 0.000 1.311 205 W CB -0.456 29.012 29.460 0.013 0.000 1.135 205 W HN -0.161 nan 8.180 nan 0.000 0.514 206 I N 1.191 121.845 120.570 0.139 0.000 2.179 206 I HA -0.349 3.758 4.170 -0.106 0.000 0.242 206 I C 2.411 178.460 176.117 -0.113 0.000 1.088 206 I CA 2.102 63.388 61.300 -0.024 0.000 1.357 206 I CB -0.673 37.355 38.000 0.046 0.000 1.051 206 I HN 0.001 nan 8.210 nan 0.000 0.409 207 K N 0.173 120.540 120.400 -0.055 0.000 2.280 207 K HA -0.053 4.203 4.320 -0.106 0.000 0.202 207 K C 1.831 178.427 176.600 -0.007 0.000 1.047 207 K CA 1.542 57.783 56.287 -0.077 0.000 0.942 207 K CB -0.215 32.334 32.500 0.081 0.000 0.739 207 K HN 0.039 nan 8.250 nan 0.000 0.457 208 S N 0.608 116.273 115.700 -0.057 0.000 2.439 208 S HA 0.093 4.500 4.470 -0.106 0.000 0.224 208 S C 1.313 175.794 174.600 -0.198 0.000 1.029 208 S CA 0.370 58.521 58.200 -0.083 0.000 0.946 208 S CB -0.125 63.021 63.200 -0.090 0.000 0.797 208 S HN 0.449 nan 8.310 nan 0.000 0.504 209 N N -0.405 118.082 118.700 -0.355 0.000 2.356 209 N HA 0.100 4.776 4.740 -0.106 0.000 0.178 209 N C -0.300 175.062 175.510 -0.247 0.000 1.075 209 N CA 0.349 53.158 53.050 -0.401 0.000 0.889 209 N CB 0.454 38.471 38.487 -0.783 0.000 0.999 209 N HN 0.254 nan 8.380 nan 0.000 0.464 210 c N 1.700 120.175 118.600 -0.208 0.000 2.667 210 c HA 0.263 4.769 4.570 -0.106 0.000 0.261 210 c C -1.259 172.719 174.090 -0.187 0.000 1.590 210 c CA -1.156 55.074 56.329 -0.165 0.000 1.668 210 c CB 0.120 42.538 42.510 -0.153 0.000 2.962 210 c HN 0.307 nan 8.230 nan 0.000 0.525 211 P HA -0.174 nan 4.420 nan 0.000 0.219 211 P C 1.520 178.760 177.300 -0.100 0.000 1.146 211 P CA 2.059 65.117 63.100 -0.070 0.000 0.808 211 P CB 0.349 32.107 31.700 0.098 0.000 0.779 212 A N 0.548 123.304 122.820 -0.107 0.000 1.845 212 A HA -0.137 4.119 4.320 -0.106 0.000 0.215 212 A C 2.569 180.077 177.584 -0.126 0.000 1.195 212 A CA 2.286 54.252 52.037 -0.118 0.000 0.616 212 A CB -1.554 17.375 19.000 -0.119 0.000 0.832 212 A HN 0.180 nan 8.150 nan 0.000 0.443 213 S N -1.056 114.562 115.700 -0.138 0.000 2.382 213 S HA -0.186 4.220 4.470 -0.106 0.000 0.228 213 S C 1.900 176.376 174.600 -0.207 0.000 1.027 213 S CA 1.438 59.556 58.200 -0.137 0.000 0.991 213 S CB -0.636 62.493 63.200 -0.118 0.000 0.823 213 S HN 0.696 nan 8.310 nan 0.000 0.469 214 c N 0.069 118.452 118.600 -0.363 0.000 2.475 214 c HA 0.150 4.657 4.570 -0.106 0.000 0.279 214 c C 1.548 175.226 174.090 -0.687 0.000 1.322 214 c CA 0.185 56.127 56.329 -0.645 0.000 1.734 214 c CB -1.191 40.675 42.510 -1.074 0.000 2.005 214 c HN 0.567 nan 8.230 nan 0.000 0.495 215 F N -1.056 118.864 119.950 -0.050 0.000 2.688 215 F HA 0.327 4.790 4.527 -0.106 0.000 0.310 215 F C 0.652 176.416 175.800 -0.060 0.000 1.098 215 F CA -0.778 57.192 58.000 -0.050 0.000 1.228 215 F CB -0.643 38.326 39.000 -0.051 0.000 1.042 215 F HN 0.055 nan 8.300 nan 0.000 0.557 216 c N 3.028 121.652 118.600 0.039 0.000 2.351 216 c HA 0.779 5.285 4.570 -0.106 0.000 0.326 216 c C -0.002 174.079 174.090 -0.015 0.000 1.272 216 c CA -0.696 55.632 56.329 -0.001 0.000 1.650 216 c CB 0.457 42.935 42.510 -0.053 0.000 2.257 216 c HN 0.409 nan 8.230 nan 0.000 0.505 217 R N 3.141 123.634 120.500 -0.012 0.000 2.651 217 R HA 0.446 4.722 4.340 -0.106 0.000 0.278 217 R C -0.532 175.756 176.300 -0.020 0.000 1.010 217 R CA -0.581 55.510 56.100 -0.015 0.000 0.896 217 R CB 0.708 31.005 30.300 -0.004 0.000 1.211 217 R HN 0.769 nan 8.270 nan 0.000 0.456 218 N N 0.495 119.182 118.700 -0.021 0.000 2.776 218 N HA -0.155 4.521 4.740 -0.106 0.000 0.250 218 N C -1.149 174.342 175.510 -0.032 0.000 1.112 218 N CA 1.287 54.324 53.050 -0.023 0.000 0.733 218 N CB -0.655 37.819 38.487 -0.021 0.000 1.097 218 N HN 0.684 nan 8.380 nan 0.000 0.558 219 K N -0.040 120.338 120.400 -0.036 0.000 2.444 219 K HA 0.537 4.794 4.320 -0.106 0.000 0.252 219 K C -0.079 176.501 176.600 -0.034 0.000 0.993 219 K CA -0.895 55.361 56.287 -0.051 0.000 0.847 219 K CB 1.768 34.223 32.500 -0.075 0.000 1.340 219 K HN -0.152 nan 8.250 nan 0.000 0.446 220 I N 3.202 123.753 120.570 -0.032 0.000 2.337 220 I HA 0.248 4.355 4.170 -0.106 0.000 0.291 220 I C 0.395 176.532 176.117 0.034 0.000 1.046 220 I CA -0.050 61.267 61.300 0.028 0.000 1.324 220 I CB -0.139 37.897 38.000 0.060 0.000 1.409 220 I HN 0.487 nan 8.210 nan 0.000 0.494 221 I N 0.000 120.618 120.570 0.079 0.000 2.984 221 I HA 0.000 4.106 4.170 -0.106 0.000 0.288 221 I CA 0.000 61.347 61.300 0.078 0.000 1.566 221 I CB 0.000 38.014 38.000 0.023 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494