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 1iag_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPQRYIELV VVADRRVFMK YNSDLNIIRT RVHEIVNIIN KFYRSLNIRV DATA SEQUENCE SLTDLEIWSG QDFITIQSSS SNTLNSFGEW RERVLLIWKR HDNAQLLTAI DATA SEQUENCE NFEGKIIGKA YTSSMcNPRS SVGIVKDHSP INLLVAVTMA HELGHNLGME DATA SEQUENCE HDGKDcLRGA SLcIMRPGLT PGRSYEFSDD SMGYYQKFLN QYKPQcILNK DATA SEQUENCE P 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.509 175.510 -0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 2 N CB 0.000 38.495 38.487 0.013 0.000 1.341 3 L N 2.664 123.901 121.223 0.023 0.000 2.280 3 L HA 0.598 4.941 4.340 0.006 0.000 0.287 3 L C -2.236 174.658 176.870 0.040 0.000 1.023 3 L CA -1.427 53.437 54.840 0.040 0.000 0.819 3 L CB 1.042 43.167 42.059 0.110 0.000 1.212 3 L HN 0.373 nan 8.230 nan 0.000 0.420 4 P HA 0.103 nan 4.420 nan 0.000 0.276 4 P C -1.012 176.298 177.300 0.018 0.000 1.252 4 P CA -0.702 62.412 63.100 0.023 0.000 0.802 4 P CB 1.020 32.731 31.700 0.018 0.000 1.035 5 Q N 1.848 121.642 119.800 -0.010 0.000 2.289 5 Q HA 0.125 4.469 4.340 0.006 0.000 0.273 5 Q C -0.461 175.420 176.000 -0.198 0.000 1.029 5 Q CA 0.760 56.495 55.803 -0.113 0.000 0.896 5 Q CB 0.222 28.909 28.738 -0.084 0.000 1.182 5 Q HN 0.233 nan 8.270 nan 0.000 0.385 6 R N 3.183 123.469 120.500 -0.358 0.000 2.912 6 R HA 0.529 4.873 4.340 0.006 0.000 0.262 6 R C -1.147 174.761 176.300 -0.654 0.000 1.057 6 R CA -0.750 55.168 56.100 -0.304 0.000 0.981 6 R CB 1.351 31.654 30.300 0.005 0.000 1.201 6 R HN 0.705 nan 8.270 nan 0.000 0.484 7 Y N 0.131 120.455 120.300 0.040 0.000 2.433 7 Y HA 0.520 5.074 4.550 0.007 0.000 0.337 7 Y C 0.042 175.942 175.900 0.000 0.000 1.026 7 Y CA -0.618 57.490 58.100 0.013 0.000 1.037 7 Y CB 1.936 40.405 38.460 0.016 0.000 1.245 7 Y HN 0.282 nan 8.280 nan 0.000 0.443 8 I N 3.156 123.787 120.570 0.103 0.000 2.355 8 I HA 0.297 4.470 4.170 0.006 0.000 0.288 8 I C -0.569 175.583 176.117 0.059 0.000 0.999 8 I CA -0.706 60.620 61.300 0.045 0.000 1.163 8 I CB 1.565 39.529 38.000 -0.059 0.000 1.316 8 I HN 0.617 nan 8.210 nan 0.000 0.454 9 E N 6.257 126.500 120.200 0.072 0.000 1.996 9 E HA 0.257 4.610 4.350 0.006 0.000 0.280 9 E C -0.834 175.832 176.600 0.111 0.000 1.092 9 E CA -0.512 55.938 56.400 0.082 0.000 0.862 9 E CB 1.234 30.986 29.700 0.087 0.000 1.066 9 E HN 0.290 nan 8.360 nan 0.000 0.396 10 L N 4.003 125.276 121.223 0.084 0.000 2.307 10 L HA 0.353 4.697 4.340 0.006 0.000 0.282 10 L C -1.017 175.906 176.870 0.088 0.000 1.051 10 L CA -0.663 54.235 54.840 0.097 0.000 0.804 10 L CB 1.479 43.567 42.059 0.048 0.000 1.197 10 L HN 0.199 nan 8.230 nan 0.000 0.431 11 V N 5.696 125.678 119.914 0.114 0.000 2.448 11 V HA 0.487 4.611 4.120 0.006 0.000 0.295 11 V C -0.472 175.676 176.094 0.089 0.000 1.025 11 V CA -0.650 61.676 62.300 0.044 0.000 0.859 11 V CB 1.874 33.636 31.823 -0.102 0.000 0.988 11 V HN 0.548 nan 8.190 nan 0.000 0.431 12 V N 5.807 125.747 119.914 0.043 0.000 2.435 12 V HA 0.553 4.677 4.120 0.006 0.000 0.290 12 V C -0.198 175.880 176.094 -0.027 0.000 1.030 12 V CA -0.575 61.738 62.300 0.023 0.000 0.881 12 V CB 1.852 33.667 31.823 -0.013 0.000 0.983 12 V HN 0.584 nan 8.190 nan 0.000 0.445 13 V N 3.445 123.307 119.914 -0.087 0.000 2.495 13 V HA 0.831 4.955 4.120 0.006 0.000 0.298 13 V C 0.207 176.054 176.094 -0.411 0.000 1.031 13 V CA -0.550 61.566 62.300 -0.307 0.000 0.871 13 V CB 1.773 33.367 31.823 -0.381 0.000 0.988 13 V HN 1.008 nan 8.190 nan 0.000 0.432 14 A N 3.369 125.934 122.820 -0.425 0.000 2.331 14 A HA 0.772 5.096 4.320 0.006 0.000 0.320 14 A C -0.305 177.094 177.584 -0.308 0.000 1.138 14 A CA -0.651 51.221 52.037 -0.276 0.000 0.790 14 A CB 0.844 19.768 19.000 -0.126 0.000 1.206 14 A HN 0.907 nan 8.150 nan 0.000 0.470 15 D N 1.377 121.681 120.400 -0.160 0.000 2.440 15 D HA 0.146 4.790 4.640 0.006 0.000 0.269 15 D C 0.937 177.352 176.300 0.192 0.000 1.249 15 D CA -0.478 53.561 54.000 0.066 0.000 1.055 15 D CB 0.434 41.317 40.800 0.137 0.000 1.104 15 D HN 0.423 nan 8.370 nan 0.000 0.561 16 R N -1.001 119.654 120.500 0.259 0.000 2.115 16 R HA -0.006 4.338 4.340 0.006 0.000 0.230 16 R C 2.359 178.788 176.300 0.214 0.000 1.111 16 R CA 0.882 57.131 56.100 0.249 0.000 0.976 16 R CB -0.035 30.372 30.300 0.178 0.000 0.870 16 R HN 0.434 nan 8.270 nan 0.000 0.445 17 R N -0.313 120.264 120.500 0.128 0.000 2.081 17 R HA -0.084 4.260 4.340 0.006 0.000 0.235 17 R C 2.225 178.577 176.300 0.086 0.000 1.131 17 R CA 1.222 57.364 56.100 0.071 0.000 0.960 17 R CB -0.279 30.029 30.300 0.015 0.000 0.856 17 R HN 0.042 nan 8.270 nan 0.000 0.436 18 V N 0.653 120.642 119.914 0.124 0.000 2.427 18 V HA -0.227 3.897 4.120 0.006 0.000 0.248 18 V C 1.878 178.138 176.094 0.276 0.000 1.051 18 V CA 1.534 63.952 62.300 0.197 0.000 1.048 18 V CB -0.530 31.381 31.823 0.146 0.000 0.666 18 V HN 0.201 nan 8.190 nan 0.000 0.456 19 F N 0.507 120.520 119.950 0.105 0.000 2.069 19 F HA -0.239 4.291 4.527 0.006 0.000 0.298 19 F C 2.390 178.244 175.800 0.091 0.000 1.113 19 F CA 1.992 60.052 58.000 0.100 0.000 1.214 19 F CB -0.266 38.785 39.000 0.085 0.000 0.978 19 F HN 0.052 nan 8.300 nan 0.000 0.474 20 M N 0.362 119.950 119.600 -0.021 0.000 2.132 20 M HA -0.175 4.309 4.480 0.006 0.000 0.263 20 M C 2.226 178.434 176.300 -0.155 0.000 1.065 20 M CA 1.620 56.839 55.300 -0.136 0.000 1.122 20 M CB -1.537 31.048 32.600 -0.026 0.000 1.365 20 M HN 0.216 nan 8.290 nan 0.000 0.411 21 K N 0.105 120.432 120.400 -0.121 0.000 2.152 21 K HA -0.183 4.140 4.320 0.006 0.000 0.206 21 K C 0.446 176.775 176.600 -0.452 0.000 1.048 21 K CA 1.364 57.494 56.287 -0.261 0.000 0.933 21 K CB -0.040 32.297 32.500 -0.271 0.000 0.721 21 K HN 0.286 nan 8.250 nan 0.000 0.447 22 Y N 1.139 121.361 120.300 -0.129 0.000 2.811 22 Y HA 0.155 4.708 4.550 0.006 0.000 0.330 22 Y C 0.069 175.859 175.900 -0.182 0.000 1.081 22 Y CA -0.419 57.604 58.100 -0.128 0.000 1.408 22 Y CB -0.123 38.280 38.460 -0.095 0.000 1.235 22 Y HN 0.200 nan 8.280 nan 0.000 0.529 23 N N 0.527 119.134 118.700 -0.155 0.000 2.708 23 N HA -0.286 4.458 4.740 0.006 0.000 0.249 23 N C 0.196 175.535 175.510 -0.285 0.000 1.097 23 N CA 1.120 54.062 53.050 -0.179 0.000 0.710 23 N CB -1.303 37.120 38.487 -0.107 0.000 1.032 23 N HN 0.293 nan 8.380 nan 0.000 0.551 24 S N -1.680 113.669 115.700 -0.585 0.000 3.521 24 S HA -0.238 4.236 4.470 0.006 0.000 0.328 24 S C -0.359 173.961 174.600 -0.466 0.000 1.165 24 S CA 0.990 58.511 58.200 -1.131 0.000 0.941 24 S CB -0.894 61.925 63.200 -0.635 0.000 0.951 24 S HN 0.686 nan 8.310 nan 0.000 0.539 25 D N 1.001 121.262 120.400 -0.232 0.000 2.443 25 D HA 0.304 4.948 4.640 0.006 0.000 0.221 25 D C 1.150 177.473 176.300 0.039 0.000 1.097 25 D CA -0.489 53.487 54.000 -0.040 0.000 0.865 25 D CB 0.335 41.121 40.800 -0.023 0.000 1.034 25 D HN 0.150 nan 8.370 nan 0.000 0.511 26 L N 3.574 124.869 121.223 0.120 0.000 2.012 26 L HA -0.233 4.110 4.340 0.006 0.000 0.210 26 L C 1.466 178.350 176.870 0.022 0.000 1.073 26 L CA 1.429 56.340 54.840 0.119 0.000 0.748 26 L CB -0.354 41.778 42.059 0.122 0.000 0.891 26 L HN 0.432 nan 8.230 nan 0.000 0.431 27 N N -0.340 118.360 118.700 0.001 0.000 2.120 27 N HA -0.183 4.560 4.740 0.006 0.000 0.188 27 N C 1.753 177.222 175.510 -0.069 0.000 1.024 27 N CA 1.011 54.035 53.050 -0.043 0.000 0.852 27 N CB 0.011 38.479 38.487 -0.033 0.000 1.003 27 N HN 0.162 nan 8.380 nan 0.000 0.424 28 I N 1.202 121.744 120.570 -0.047 0.000 2.142 28 I HA -0.214 3.959 4.170 0.006 0.000 0.240 28 I C 2.068 178.094 176.117 -0.151 0.000 1.078 28 I CA 1.273 62.536 61.300 -0.062 0.000 1.343 28 I CB -1.031 36.975 38.000 0.010 0.000 1.046 28 I HN 0.179 nan 8.210 nan 0.000 0.405 29 I N 0.333 120.808 120.570 -0.158 0.000 2.179 29 I HA -0.301 3.873 4.170 0.006 0.000 0.242 29 I C 2.790 178.814 176.117 -0.154 0.000 1.088 29 I CA 1.285 62.444 61.300 -0.235 0.000 1.357 29 I CB -0.462 37.467 38.000 -0.118 0.000 1.051 29 I HN 0.182 nan 8.210 nan 0.000 0.409 30 R N 0.136 120.573 120.500 -0.105 0.000 2.091 30 R HA -0.151 4.192 4.340 0.006 0.000 0.238 30 R C 2.353 178.519 176.300 -0.223 0.000 1.136 30 R CA 2.033 58.063 56.100 -0.116 0.000 0.959 30 R CB -0.760 29.436 30.300 -0.174 0.000 0.856 30 R HN 0.377 nan 8.270 nan 0.000 0.437 31 T N 0.527 114.939 114.554 -0.237 0.000 2.684 31 T HA -0.192 4.162 4.350 0.006 0.000 0.267 31 T C 1.776 176.427 174.700 -0.081 0.000 1.036 31 T CA 1.560 63.544 62.100 -0.193 0.000 1.148 31 T CB -0.193 68.595 68.868 -0.133 0.000 0.863 31 T HN 0.320 nan 8.240 nan 0.000 0.436 32 R N 0.541 120.975 120.500 -0.111 0.000 2.081 32 R HA -0.079 4.265 4.340 0.006 0.000 0.235 32 R C 2.272 178.545 176.300 -0.046 0.000 1.131 32 R CA 1.264 57.300 56.100 -0.107 0.000 0.960 32 R CB -0.520 29.635 30.300 -0.241 0.000 0.856 32 R HN 0.229 nan 8.270 nan 0.000 0.436 33 V N 0.581 120.490 119.914 -0.008 0.000 2.427 33 V HA -0.227 3.897 4.120 0.006 0.000 0.248 33 V C 2.087 178.238 176.094 0.096 0.000 1.051 33 V CA 1.930 64.254 62.300 0.041 0.000 1.048 33 V CB -0.678 31.182 31.823 0.060 0.000 0.666 33 V HN 0.493 nan 8.190 nan 0.000 0.456 34 H N -0.129 118.911 119.070 -0.051 0.000 2.387 34 H HA -0.145 4.415 4.556 0.006 0.000 0.299 34 H C 2.406 177.712 175.328 -0.036 0.000 1.090 34 H CA 1.654 57.681 56.048 -0.035 0.000 1.332 34 H CB 0.256 30.000 29.762 -0.030 0.000 1.386 34 H HN 0.536 nan 8.280 nan 0.000 0.516 35 E N 0.768 121.019 120.200 0.085 0.000 2.047 35 E HA -0.113 4.240 4.350 0.006 0.000 0.191 35 E C 2.270 178.863 176.600 -0.012 0.000 0.987 35 E CA 0.667 57.078 56.400 0.019 0.000 0.799 35 E CB 0.064 29.762 29.700 -0.002 0.000 0.752 35 E HN 0.397 nan 8.360 nan 0.000 0.449 36 I N 0.640 121.203 120.570 -0.012 0.000 2.335 36 I HA -0.244 3.929 4.170 0.006 0.000 0.251 36 I C 2.113 178.219 176.117 -0.018 0.000 1.129 36 I CA 0.741 62.030 61.300 -0.019 0.000 1.402 36 I CB -0.053 37.941 38.000 -0.011 0.000 1.069 36 I HN 0.020 nan 8.210 nan 0.000 0.424 37 V N 0.957 120.860 119.914 -0.018 0.000 2.667 37 V HA -0.172 3.952 4.120 0.006 0.000 0.252 37 V C 1.975 178.051 176.094 -0.030 0.000 1.065 37 V CA 1.420 63.706 62.300 -0.024 0.000 1.083 37 V CB -0.768 31.018 31.823 -0.062 0.000 0.692 37 V HN 0.448 nan 8.190 nan 0.000 0.468 38 N N 0.458 119.135 118.700 -0.039 0.000 2.171 38 N HA 0.013 4.757 4.740 0.006 0.000 0.184 38 N C 1.769 177.220 175.510 -0.098 0.000 1.021 38 N CA 1.265 54.288 53.050 -0.046 0.000 0.854 38 N CB -0.236 38.232 38.487 -0.031 0.000 0.994 38 N HN 0.400 nan 8.380 nan 0.000 0.426 39 I N 0.943 121.422 120.570 -0.151 0.000 2.286 39 I HA -0.197 3.977 4.170 0.006 0.000 0.248 39 I C 1.963 177.793 176.117 -0.479 0.000 1.115 39 I CA 0.838 61.934 61.300 -0.339 0.000 1.392 39 I CB -0.157 37.652 38.000 -0.319 0.000 1.065 39 I HN 0.041 nan 8.210 nan 0.000 0.418 40 I N 0.700 121.173 120.570 -0.162 0.000 2.226 40 I HA -0.303 3.870 4.170 0.006 0.000 0.245 40 I C 2.157 178.394 176.117 0.201 0.000 1.100 40 I CA 1.227 62.597 61.300 0.117 0.000 1.374 40 I CB -0.471 37.647 38.000 0.197 0.000 1.057 40 I HN 0.295 nan 8.210 nan 0.000 0.413 41 N N 0.954 119.701 118.700 0.077 0.000 2.364 41 N HA -0.167 4.577 4.740 0.006 0.000 0.183 41 N C 1.699 177.260 175.510 0.085 0.000 1.022 41 N CA 1.195 54.304 53.050 0.099 0.000 0.883 41 N CB -0.047 38.462 38.487 0.038 0.000 0.965 41 N HN 0.390 nan 8.380 nan 0.000 0.438 42 K N -0.586 119.792 120.400 -0.036 0.000 2.076 42 K HA 0.045 4.369 4.320 0.006 0.000 0.204 42 K C 1.646 178.298 176.600 0.088 0.000 1.051 42 K CA 0.642 56.904 56.287 -0.040 0.000 0.949 42 K CB -0.102 32.294 32.500 -0.172 0.000 0.726 42 K HN -0.008 nan 8.250 nan 0.000 0.443 43 F N -0.207 119.801 119.950 0.097 0.000 2.161 43 F HA -0.179 4.352 4.527 0.007 0.000 0.300 43 F C 1.751 177.605 175.800 0.090 0.000 1.089 43 F CA 1.163 59.183 58.000 0.034 0.000 1.282 43 F CB -0.709 38.262 39.000 -0.048 0.000 1.010 43 F HN 0.061 nan 8.300 nan 0.000 0.485 44 Y N -0.929 119.592 120.300 0.368 0.000 2.482 44 Y HA 0.116 4.669 4.550 0.006 0.000 0.270 44 Y C 2.326 178.282 175.900 0.094 0.000 1.152 44 Y CA 0.107 58.327 58.100 0.201 0.000 1.292 44 Y CB -0.382 38.136 38.460 0.098 0.000 1.070 44 Y HN -0.097 nan 8.280 nan 0.000 0.528 45 R N 0.238 120.862 120.500 0.208 0.000 2.105 45 R HA -0.181 4.163 4.340 0.006 0.000 0.239 45 R C 2.163 178.525 176.300 0.103 0.000 1.135 45 R CA 1.797 57.973 56.100 0.126 0.000 0.967 45 R CB -0.198 30.160 30.300 0.097 0.000 0.861 45 R HN 0.403 nan 8.270 nan 0.000 0.442 46 S N -0.484 115.284 115.700 0.113 0.000 2.481 46 S HA -0.045 4.428 4.470 0.006 0.000 0.231 46 S C 1.476 176.119 174.600 0.072 0.000 0.996 46 S CA 0.476 58.729 58.200 0.089 0.000 0.942 46 S CB 0.111 63.372 63.200 0.101 0.000 0.768 46 S HN 0.183 nan 8.310 nan 0.000 0.520 47 L N 1.354 122.611 121.223 0.057 0.000 2.607 47 L HA 0.426 4.770 4.340 0.006 0.000 0.228 47 L C 0.797 177.732 176.870 0.108 0.000 1.123 47 L CA 0.180 55.050 54.840 0.050 0.000 0.890 47 L CB -0.998 40.978 42.059 -0.139 0.000 1.103 47 L HN 0.238 nan 8.230 nan 0.000 0.468 48 N N -0.138 118.609 118.700 0.078 0.000 2.882 48 N HA -0.202 4.541 4.740 0.006 0.000 0.249 48 N C -0.305 175.192 175.510 -0.021 0.000 1.079 48 N CA 0.551 53.624 53.050 0.039 0.000 0.800 48 N CB -1.182 37.334 38.487 0.050 0.000 1.124 48 N HN 0.253 nan 8.380 nan 0.000 0.557 49 I N 0.777 121.351 120.570 0.006 0.000 2.359 49 I HA 0.270 4.443 4.170 0.006 0.000 0.294 49 I C 0.847 176.921 176.117 -0.072 0.000 0.987 49 I CA -0.659 60.591 61.300 -0.083 0.000 1.225 49 I CB 1.598 39.529 38.000 -0.115 0.000 1.366 49 I HN -0.096 nan 8.210 nan 0.000 0.466 50 R N 6.121 126.535 120.500 -0.143 0.000 2.229 50 R HA 0.482 4.826 4.340 0.006 0.000 0.332 50 R C -1.409 174.896 176.300 0.010 0.000 0.989 50 R CA -0.531 55.556 56.100 -0.021 0.000 0.842 50 R CB 1.442 31.781 30.300 0.064 0.000 1.119 50 R HN 0.401 nan 8.270 nan 0.000 0.456 51 V N 3.768 123.674 119.914 -0.013 0.000 2.383 51 V HA 0.250 4.374 4.120 0.006 0.000 0.275 51 V C 0.003 176.104 176.094 0.012 0.000 1.036 51 V CA -0.364 61.919 62.300 -0.029 0.000 0.889 51 V CB 1.582 33.356 31.823 -0.083 0.000 0.985 51 V HN 0.730 nan 8.190 nan 0.000 0.459 52 S N 5.269 120.987 115.700 0.030 0.000 2.475 52 S HA 0.580 5.053 4.470 0.006 0.000 0.298 52 S C -0.456 174.142 174.600 -0.003 0.000 1.119 52 S CA -0.527 57.684 58.200 0.019 0.000 1.085 52 S CB 1.661 64.884 63.200 0.039 0.000 1.028 52 S HN 0.610 nan 8.310 nan 0.000 0.489 53 L N 3.692 124.889 121.223 -0.043 0.000 2.334 53 L HA 0.316 4.660 4.340 0.006 0.000 0.286 53 L C 1.103 177.951 176.870 -0.035 0.000 1.108 53 L CA 0.493 55.297 54.840 -0.061 0.000 0.875 53 L CB -0.229 41.733 42.059 -0.161 0.000 1.246 53 L HN 0.730 nan 8.230 nan 0.000 0.439 54 T N 2.458 117.015 114.554 0.005 0.000 2.821 54 T HA -0.041 4.312 4.350 0.006 0.000 0.267 54 T C 0.098 174.806 174.700 0.013 0.000 1.046 54 T CA 1.514 63.628 62.100 0.023 0.000 1.139 54 T CB -0.174 68.733 68.868 0.065 0.000 0.871 54 T HN 0.757 nan 8.240 nan 0.000 0.454 55 D N -1.283 119.118 120.400 0.000 0.000 2.685 55 D HA 0.420 5.063 4.640 0.006 0.000 0.236 55 D C -2.208 174.091 176.300 -0.002 0.000 1.233 55 D CA -0.687 53.314 54.000 0.001 0.000 0.760 55 D CB 1.063 41.861 40.800 -0.004 0.000 1.410 55 D HN -0.043 nan 8.370 nan 0.000 0.439 56 L N 2.190 123.418 121.223 0.009 0.000 2.349 56 L HA 0.629 4.973 4.340 0.006 0.000 0.278 56 L C -1.193 175.671 176.870 -0.009 0.000 0.996 56 L CA -0.278 54.565 54.840 0.004 0.000 0.825 56 L CB 1.557 43.639 42.059 0.040 0.000 1.243 56 L HN 0.306 nan 8.230 nan 0.000 0.412 57 E N 5.617 125.790 120.200 -0.044 0.000 2.179 57 E HA 0.522 4.875 4.350 0.006 0.000 0.275 57 E C -1.027 175.468 176.600 -0.174 0.000 0.945 57 E CA -0.213 56.148 56.400 -0.064 0.000 0.792 57 E CB 2.417 32.094 29.700 -0.037 0.000 1.125 57 E HN 0.580 nan 8.360 nan 0.000 0.397 58 I N 2.139 122.642 120.570 -0.111 0.000 2.447 58 I HA 0.201 4.374 4.170 0.006 0.000 0.287 58 I C -0.546 175.561 176.117 -0.017 0.000 1.023 58 I CA -0.811 60.420 61.300 -0.115 0.000 1.083 58 I CB 1.451 39.445 38.000 -0.009 0.000 1.245 58 I HN 0.285 nan 8.210 nan 0.000 0.434 59 W N 5.874 127.133 121.300 -0.068 0.000 2.081 59 W HA 0.149 4.813 4.660 0.006 0.000 0.433 59 W C 1.454 177.802 176.519 -0.285 0.000 0.876 59 W CA -0.722 56.575 57.345 -0.080 0.000 1.631 59 W CB -0.186 29.269 29.460 -0.009 0.000 1.757 59 W HN 0.610 nan 8.180 nan 0.000 0.298 60 S N 0.034 115.560 115.700 -0.290 0.000 2.446 60 S HA 0.035 4.509 4.470 0.006 0.000 0.225 60 S C 1.791 176.165 174.600 -0.378 0.000 1.016 60 S CA 0.801 58.443 58.200 -0.930 0.000 0.943 60 S CB 0.144 62.737 63.200 -1.013 0.000 0.786 60 S HN 0.325 nan 8.310 nan 0.000 0.508 61 G N 1.731 110.452 108.800 -0.132 0.000 2.610 61 G HA2 0.334 4.298 3.960 0.006 0.000 0.215 61 G HA3 0.334 4.298 3.960 0.006 0.000 0.215 61 G C 0.337 175.182 174.900 -0.092 0.000 1.243 61 G CA 0.329 45.388 45.100 -0.068 0.000 0.847 61 G HN 0.688 nan 8.290 nan 0.000 0.560 62 Q N -0.162 119.535 119.800 -0.171 0.000 2.456 62 Q HA 0.460 4.804 4.340 0.006 0.000 0.283 62 Q C -1.956 173.734 176.000 -0.517 0.000 1.084 62 Q CA -0.981 54.633 55.803 -0.316 0.000 0.801 62 Q CB 1.956 30.436 28.738 -0.430 0.000 1.434 62 Q HN 0.056 nan 8.270 nan 0.000 0.419 63 D N 0.917 121.040 120.400 -0.461 0.000 2.414 63 D HA 0.115 4.758 4.640 0.006 0.000 0.242 63 D C -0.304 175.265 176.300 -1.219 0.000 1.129 63 D CA 0.133 53.749 54.000 -0.640 0.000 0.885 63 D CB 0.457 41.116 40.800 -0.236 0.000 1.198 63 D HN 0.500 nan 8.370 nan 0.000 0.437 64 F N 0.644 119.480 119.950 -1.858 0.000 2.727 64 F HA 0.212 4.742 4.527 0.006 0.000 0.302 64 F C 0.930 176.307 175.800 -0.704 0.000 1.097 64 F CA -0.154 57.145 58.000 -1.169 0.000 1.330 64 F CB 0.070 38.415 39.000 -1.093 0.000 1.084 64 F HN 0.262 nan 8.300 nan 0.000 0.578 65 I N -4.022 116.272 120.570 -0.460 0.000 3.074 65 I HA 0.540 4.714 4.170 0.006 0.000 0.310 65 I C -0.516 175.562 176.117 -0.065 0.000 1.153 65 I CA -0.857 60.391 61.300 -0.087 0.000 0.993 65 I CB 1.940 40.020 38.000 0.134 0.000 1.237 65 I HN -0.441 nan 8.210 nan 0.000 0.443 66 T N 5.191 119.748 114.554 0.004 0.000 2.728 66 T HA 0.445 4.798 4.350 0.006 0.000 0.296 66 T C 0.216 174.955 174.700 0.065 0.000 0.940 66 T CA -0.257 61.847 62.100 0.007 0.000 1.013 66 T CB 0.250 69.123 68.868 0.008 0.000 0.912 66 T HN 0.255 nan 8.240 nan 0.000 0.484 67 I N 4.658 125.271 120.570 0.072 0.000 2.436 67 I HA 0.151 4.324 4.170 0.006 0.000 0.289 67 I C 0.769 176.942 176.117 0.092 0.000 1.083 67 I CA 0.116 61.480 61.300 0.107 0.000 1.372 67 I CB 0.010 38.064 38.000 0.091 0.000 1.408 67 I HN 0.578 nan 8.210 nan 0.000 0.516 68 Q N 3.381 123.259 119.800 0.130 0.000 2.248 68 Q HA 0.288 4.632 4.340 0.006 0.000 0.263 68 Q C 1.020 177.124 176.000 0.173 0.000 1.007 68 Q CA -0.598 55.275 55.803 0.116 0.000 0.877 68 Q CB 1.920 30.718 28.738 0.102 0.000 1.315 68 Q HN 0.712 nan 8.270 nan 0.000 0.454 69 S N -0.642 115.139 115.700 0.134 0.000 2.481 69 S HA -0.060 4.413 4.470 0.006 0.000 0.231 69 S C 1.048 175.791 174.600 0.238 0.000 0.996 69 S CA 0.157 58.468 58.200 0.185 0.000 0.942 69 S CB 0.108 63.366 63.200 0.097 0.000 0.768 69 S HN 0.436 nan 8.310 nan 0.000 0.520 70 S N 2.367 118.156 115.700 0.147 0.000 2.414 70 S HA 0.275 4.749 4.470 0.006 0.000 0.290 70 S C 1.315 175.943 174.600 0.046 0.000 1.160 70 S CA -0.122 58.125 58.200 0.079 0.000 1.069 70 S CB 0.205 63.434 63.200 0.049 0.000 1.012 70 S HN 0.549 nan 8.310 nan 0.000 0.510 71 S N 4.168 119.810 115.700 -0.097 0.000 2.419 71 S HA -0.090 4.383 4.470 0.006 0.000 0.233 71 S C 1.862 176.317 174.600 -0.242 0.000 1.016 71 S CA 1.201 59.152 58.200 -0.415 0.000 0.974 71 S CB -0.477 62.152 63.200 -0.951 0.000 0.786 71 S HN 0.640 nan 8.310 nan 0.000 0.492 72 S N 2.553 118.164 115.700 -0.149 0.000 2.428 72 S HA 0.029 4.503 4.470 0.006 0.000 0.230 72 S C 1.669 176.252 174.600 -0.027 0.000 1.014 72 S CA 1.011 59.147 58.200 -0.107 0.000 0.957 72 S CB -0.439 62.713 63.200 -0.081 0.000 0.784 72 S HN 0.575 nan 8.310 nan 0.000 0.499 73 N N 1.108 119.814 118.700 0.009 0.000 2.207 73 N HA 0.011 4.755 4.740 0.006 0.000 0.182 73 N C 1.785 177.351 175.510 0.094 0.000 1.020 73 N CA 1.240 54.325 53.050 0.058 0.000 0.858 73 N CB -0.906 37.618 38.487 0.062 0.000 0.991 73 N HN 0.241 nan 8.380 nan 0.000 0.427 74 T N 1.570 116.178 114.554 0.091 0.000 2.746 74 T HA -0.095 4.259 4.350 0.006 0.000 0.267 74 T C 1.920 176.726 174.700 0.178 0.000 1.039 74 T CA 0.696 62.885 62.100 0.148 0.000 1.142 74 T CB -0.387 68.595 68.868 0.190 0.000 0.866 74 T HN 0.100 nan 8.240 nan 0.000 0.444 75 L N 2.070 123.347 121.223 0.089 0.000 2.079 75 L HA -0.072 4.272 4.340 0.006 0.000 0.210 75 L C 2.142 179.175 176.870 0.270 0.000 1.081 75 L CA 1.657 56.575 54.840 0.130 0.000 0.752 75 L CB -0.729 41.266 42.059 -0.107 0.000 0.896 75 L HN 0.141 nan 8.230 nan 0.000 0.433 76 N N -0.749 118.080 118.700 0.215 0.000 2.106 76 N HA -0.163 4.580 4.740 0.006 0.000 0.188 76 N C 1.788 177.453 175.510 0.259 0.000 1.029 76 N CA 1.753 54.961 53.050 0.264 0.000 0.848 76 N CB -0.135 38.459 38.487 0.178 0.000 1.007 76 N HN 0.465 nan 8.380 nan 0.000 0.423 77 S N 0.186 116.033 115.700 0.246 0.000 2.368 77 S HA -0.085 4.389 4.470 0.006 0.000 0.225 77 S C 1.717 176.542 174.600 0.375 0.000 1.030 77 S CA 0.615 58.975 58.200 0.267 0.000 0.999 77 S CB -0.513 62.827 63.200 0.233 0.000 0.844 77 S HN 0.402 nan 8.310 nan 0.000 0.459 78 F N 2.763 122.876 119.950 0.270 0.000 2.126 78 F HA -0.020 4.511 4.527 0.005 0.000 0.299 78 F C 2.291 178.325 175.800 0.391 0.000 1.096 78 F CA 1.018 59.226 58.000 0.347 0.000 1.255 78 F CB -1.093 38.069 39.000 0.270 0.000 0.997 78 F HN 0.215 nan 8.300 nan 0.000 0.479 79 G N -0.451 108.510 108.800 0.268 0.000 2.418 79 G HA2 -0.273 3.691 3.960 0.006 0.000 0.217 79 G HA3 -0.273 3.691 3.960 0.006 0.000 0.217 79 G C 1.656 176.594 174.900 0.064 0.000 1.158 79 G CA 0.785 45.964 45.100 0.132 0.000 0.771 79 G HN 0.375 nan 8.290 nan 0.000 0.545 80 E N -0.145 120.134 120.200 0.132 0.000 2.072 80 E HA -0.134 4.219 4.350 0.006 0.000 0.191 80 E C 2.116 178.787 176.600 0.120 0.000 0.985 80 E CA 0.973 57.435 56.400 0.104 0.000 0.801 80 E CB -0.336 29.443 29.700 0.132 0.000 0.750 80 E HN 0.599 nan 8.360 nan 0.000 0.452 81 W N 2.186 123.501 121.300 0.024 0.000 2.381 81 W HA -0.107 4.556 4.660 0.006 0.000 0.301 81 W C 2.406 178.907 176.519 -0.029 0.000 1.205 81 W CA 1.848 59.219 57.345 0.044 0.000 1.285 81 W CB -0.272 29.279 29.460 0.152 0.000 1.133 81 W HN -0.047 nan 8.180 nan 0.000 0.521 82 R N 0.978 121.420 120.500 -0.097 0.000 2.094 82 R HA -0.266 4.077 4.340 0.006 0.000 0.239 82 R C 2.130 178.279 176.300 -0.251 0.000 1.137 82 R CA 2.346 58.272 56.100 -0.291 0.000 0.943 82 R CB -0.962 29.209 30.300 -0.215 0.000 0.850 82 R HN 0.403 nan 8.270 nan 0.000 0.433 83 E N -0.048 120.059 120.200 -0.156 0.000 2.051 83 E HA -0.226 4.128 4.350 0.006 0.000 0.192 83 E C 2.169 178.682 176.600 -0.145 0.000 0.991 83 E CA 1.205 57.531 56.400 -0.123 0.000 0.799 83 E CB -0.048 29.603 29.700 -0.082 0.000 0.748 83 E HN 0.264 nan 8.360 nan 0.000 0.449 84 R N -0.442 119.961 120.500 -0.162 0.000 2.161 84 R HA -0.013 4.331 4.340 0.006 0.000 0.213 84 R C 1.620 177.783 176.300 -0.228 0.000 1.055 84 R CA 0.838 56.850 56.100 -0.148 0.000 0.996 84 R CB 0.468 30.720 30.300 -0.081 0.000 0.901 84 R HN 0.099 nan 8.270 nan 0.000 0.456 85 V N -0.297 119.350 119.914 -0.445 0.000 2.996 85 V HA -0.007 4.117 4.120 0.006 0.000 0.235 85 V C 1.594 177.439 176.094 -0.415 0.000 1.205 85 V CA 0.183 62.177 62.300 -0.510 0.000 1.225 85 V CB 0.083 31.349 31.823 -0.928 0.000 0.995 85 V HN 0.140 nan 8.190 nan 0.000 0.484 86 L N -0.131 120.723 121.223 -0.615 0.000 2.131 86 L HA 0.081 4.425 4.340 0.006 0.000 0.206 86 L C 2.076 178.923 176.870 -0.037 0.000 1.087 86 L CA 1.586 56.223 54.840 -0.340 0.000 0.767 86 L CB -0.458 41.320 42.059 -0.469 0.000 0.917 86 L HN 0.254 nan 8.230 nan 0.000 0.441 87 L N -0.098 121.114 121.223 -0.018 0.000 2.131 87 L HA -0.161 4.183 4.340 0.006 0.000 0.210 87 L C 2.331 179.153 176.870 -0.079 0.000 1.092 87 L CA 1.840 56.704 54.840 0.040 0.000 0.759 87 L CB -0.625 41.405 42.059 -0.049 0.000 0.903 87 L HN 0.482 nan 8.230 nan 0.000 0.435 88 I N -4.235 116.228 120.570 -0.179 0.000 2.756 88 I HA -0.140 4.034 4.170 0.006 0.000 0.262 88 I C 1.446 177.102 176.117 -0.769 0.000 1.225 88 I CA 0.535 61.610 61.300 -0.374 0.000 1.472 88 I CB -0.299 37.507 38.000 -0.322 0.000 1.094 88 I HN 0.101 nan 8.210 nan 0.000 0.454 89 W N 1.360 122.629 121.300 -0.052 0.000 1.756 89 W HA 0.340 5.004 4.660 0.006 0.000 0.638 89 W C 0.792 177.309 176.519 -0.003 0.000 1.472 89 W CA -0.344 56.977 57.345 -0.041 0.000 1.437 89 W CB -0.071 29.346 29.460 -0.073 0.000 3.368 89 W HN -0.329 nan 8.180 nan 0.000 0.771 90 K N 2.277 122.848 120.400 0.284 0.000 2.524 90 K HA -0.084 4.240 4.320 0.006 0.000 0.279 90 K C 0.473 177.173 176.600 0.166 0.000 0.993 90 K CA -0.100 56.292 56.287 0.174 0.000 1.030 90 K CB 0.321 32.919 32.500 0.163 0.000 0.891 90 K HN 0.135 nan 8.250 nan 0.000 0.488 91 R N 4.596 125.157 120.500 0.102 0.000 2.502 91 R HA -0.052 4.292 4.340 0.006 0.000 0.292 91 R C -0.562 175.839 176.300 0.168 0.000 0.998 91 R CA 0.575 56.727 56.100 0.087 0.000 1.056 91 R CB 0.065 30.379 30.300 0.024 0.000 0.939 91 R HN 0.820 nan 8.270 nan 0.000 0.411 92 H N 1.517 120.587 119.070 -0.000 0.000 2.990 92 H HA 0.242 4.801 4.556 0.006 0.000 0.336 92 H C -1.088 174.246 175.328 0.011 0.000 1.306 92 H CA -0.830 55.226 56.048 0.013 0.000 1.118 92 H CB 1.215 30.993 29.762 0.027 0.000 1.856 92 H HN 0.470 nan 8.280 nan 0.000 0.538 93 D N -0.225 120.103 120.400 -0.121 0.000 2.422 93 D HA 0.054 4.698 4.640 0.006 0.000 0.218 93 D C 0.118 176.362 176.300 -0.094 0.000 1.047 93 D CA 0.480 54.401 54.000 -0.132 0.000 0.885 93 D CB 1.052 41.846 40.800 -0.011 0.000 1.035 93 D HN 0.513 nan 8.370 nan 0.000 0.502 94 N N -0.043 118.693 118.700 0.059 0.000 2.504 94 N HA 0.433 5.177 4.740 0.006 0.000 0.268 94 N C -1.987 173.705 175.510 0.303 0.000 1.184 94 N CA -0.280 52.857 53.050 0.145 0.000 0.875 94 N CB 2.483 41.024 38.487 0.090 0.000 1.630 94 N HN -0.092 nan 8.380 nan 0.000 0.486 95 A N 2.081 125.087 122.820 0.310 0.000 2.386 95 A HA 0.630 4.954 4.320 0.006 0.000 0.311 95 A C -1.200 176.680 177.584 0.493 0.000 1.068 95 A CA -0.533 51.728 52.037 0.374 0.000 0.743 95 A CB 1.630 20.843 19.000 0.355 0.000 1.258 95 A HN 0.529 nan 8.150 nan 0.000 0.429 96 Q N 1.065 121.090 119.800 0.376 0.000 2.330 96 Q HA 0.412 4.756 4.340 0.006 0.000 0.269 96 Q C -1.484 174.501 176.000 -0.026 0.000 1.022 96 Q CA -0.656 55.276 55.803 0.215 0.000 0.796 96 Q CB 2.154 30.962 28.738 0.118 0.000 1.271 96 Q HN 0.688 nan 8.270 nan 0.000 0.450 97 L N 3.680 124.639 121.223 -0.441 0.000 2.276 97 L HA 0.401 4.745 4.340 0.006 0.000 0.286 97 L C -1.191 175.498 176.870 -0.302 0.000 1.061 97 L CA -0.494 53.921 54.840 -0.708 0.000 0.807 97 L CB 0.720 41.976 42.059 -1.337 0.000 1.177 97 L HN 0.517 nan 8.230 nan 0.000 0.429 98 L N 5.322 126.407 121.223 -0.229 0.000 2.280 98 L HA 0.617 4.961 4.340 0.006 0.000 0.287 98 L C -0.195 176.613 176.870 -0.103 0.000 1.023 98 L CA 0.444 55.217 54.840 -0.112 0.000 0.819 98 L CB 1.281 43.287 42.059 -0.088 0.000 1.212 98 L HN 0.795 nan 8.230 nan 0.000 0.420 99 T N 2.860 117.380 114.554 -0.057 0.000 2.907 99 T HA 0.724 5.077 4.350 0.006 0.000 0.292 99 T C 0.319 174.965 174.700 -0.091 0.000 1.043 99 T CA 0.063 62.121 62.100 -0.069 0.000 1.003 99 T CB 1.745 70.569 68.868 -0.074 0.000 1.084 99 T HN 0.649 nan 8.240 nan 0.000 0.483 100 A N 3.628 126.396 122.820 -0.087 0.000 2.430 100 A HA 0.437 4.760 4.320 0.006 0.000 0.243 100 A C 0.717 178.199 177.584 -0.171 0.000 1.254 100 A CA -0.386 51.591 52.037 -0.099 0.000 0.914 100 A CB -0.478 18.497 19.000 -0.040 0.000 0.998 100 A HN 0.805 nan 8.150 nan 0.000 0.515 101 I N 0.454 120.876 120.570 -0.248 0.000 2.836 101 I HA 0.050 4.224 4.170 0.006 0.000 0.285 101 I C -0.480 175.375 176.117 -0.436 0.000 1.174 101 I CA -0.238 60.892 61.300 -0.284 0.000 1.405 101 I CB 0.630 38.473 38.000 -0.261 0.000 1.385 101 I HN 0.254 nan 8.210 nan 0.000 0.594 102 N N 6.123 124.655 118.700 -0.280 0.000 2.426 102 N HA 0.304 5.048 4.740 0.006 0.000 0.257 102 N C -1.247 174.151 175.510 -0.187 0.000 1.002 102 N CA -0.330 52.579 53.050 -0.235 0.000 0.942 102 N CB 0.526 38.955 38.487 -0.097 0.000 1.112 102 N HN 0.262 nan 8.380 nan 0.000 0.499 103 F N 1.225 121.172 119.950 -0.005 0.000 2.459 103 F HA 0.079 4.610 4.527 0.007 0.000 0.346 103 F C 1.446 177.239 175.800 -0.011 0.000 1.128 103 F CA -1.023 56.971 58.000 -0.009 0.000 1.268 103 F CB 0.323 39.313 39.000 -0.016 0.000 1.161 103 F HN 0.442 nan 8.300 nan 0.000 0.583 104 E N 0.548 120.873 120.200 0.208 0.000 2.413 104 E HA 0.355 4.709 4.350 0.006 0.000 0.263 104 E C 0.760 177.413 176.600 0.088 0.000 1.015 104 E CA 0.178 56.640 56.400 0.104 0.000 0.916 104 E CB 0.366 30.111 29.700 0.074 0.000 0.947 104 E HN 0.905 nan 8.360 nan 0.000 0.440 105 G N 3.078 111.909 108.800 0.053 0.000 2.246 105 G HA2 -0.385 3.578 3.960 0.006 0.000 0.273 105 G HA3 -0.385 3.578 3.960 0.006 0.000 0.273 105 G C 0.262 175.180 174.900 0.031 0.000 1.055 105 G CA 0.298 45.417 45.100 0.032 0.000 0.851 105 G HN 0.715 nan 8.290 nan 0.000 0.500 106 K N -1.946 118.479 120.400 0.042 0.000 3.048 106 K HA -0.229 4.095 4.320 0.006 0.000 0.274 106 K C 0.842 177.463 176.600 0.036 0.000 1.098 106 K CA 1.254 57.559 56.287 0.030 0.000 0.807 106 K CB -1.407 31.092 32.500 -0.001 0.000 1.217 106 K HN 0.551 nan 8.250 nan 0.000 0.477 107 I N 2.031 122.652 120.570 0.084 0.000 2.533 107 I HA -0.022 4.152 4.170 0.006 0.000 0.284 107 I C 1.839 178.074 176.117 0.196 0.000 1.109 107 I CA 0.393 61.727 61.300 0.057 0.000 1.412 107 I CB 0.134 38.119 38.000 -0.026 0.000 1.396 107 I HN 0.230 nan 8.210 nan 0.000 0.543 108 I N 2.360 122.969 120.570 0.065 0.000 4.081 108 I HA 0.582 4.756 4.170 0.006 0.000 0.333 108 I C 0.492 176.696 176.117 0.146 0.000 1.413 108 I CA -0.131 61.244 61.300 0.125 0.000 1.110 108 I CB 0.749 38.636 38.000 -0.188 0.000 1.082 108 I HN 0.546 nan 8.210 nan 0.000 0.402 109 G N 1.034 109.842 108.800 0.013 0.000 2.466 109 G HA2 0.514 4.478 3.960 0.006 0.000 0.291 109 G HA3 0.514 4.478 3.960 0.006 0.000 0.291 109 G C -2.009 172.819 174.900 -0.121 0.000 1.460 109 G CA -0.723 44.370 45.100 -0.012 0.000 0.791 109 G HN 0.117 nan 8.290 nan 0.000 0.505 110 K N -0.944 119.403 120.400 -0.088 0.000 2.610 110 K HA 0.656 4.980 4.320 0.006 0.000 0.267 110 K C -1.364 175.191 176.600 -0.076 0.000 0.943 110 K CA -0.323 55.888 56.287 -0.127 0.000 0.862 110 K CB 2.139 34.476 32.500 -0.271 0.000 1.376 110 K HN 1.565 nan 8.250 nan 0.000 0.412 111 A N 2.040 124.801 122.820 -0.098 0.000 2.612 111 A HA 0.586 4.910 4.320 0.006 0.000 0.293 111 A C -2.033 175.450 177.584 -0.169 0.000 1.075 111 A CA -0.694 51.313 52.037 -0.049 0.000 0.680 111 A CB 0.601 19.681 19.000 0.134 0.000 1.279 111 A HN 0.513 nan 8.150 nan 0.000 0.411 112 Y N 0.650 120.955 120.300 0.008 0.000 2.336 112 Y HA 0.464 5.017 4.550 0.005 0.000 0.331 112 Y C 1.549 177.418 175.900 -0.051 0.000 1.211 112 Y CA 1.193 59.275 58.100 -0.031 0.000 1.346 112 Y CB 1.289 39.744 38.460 -0.008 0.000 1.271 112 Y HN 0.706 nan 8.280 nan 0.000 0.538 113 T N -0.241 114.352 114.554 0.066 0.000 2.867 113 T HA 0.412 4.766 4.350 0.006 0.000 0.282 113 T C 0.098 174.781 174.700 -0.028 0.000 1.000 113 T CA -0.369 61.725 62.100 -0.010 0.000 1.042 113 T CB 0.631 69.454 68.868 -0.075 0.000 0.973 113 T HN 0.725 nan 8.240 nan 0.000 0.465 114 S N 1.750 117.360 115.700 -0.150 0.000 3.783 114 S HA -0.137 4.336 4.470 0.006 0.000 0.360 114 S C 0.770 175.318 174.600 -0.088 0.000 1.006 114 S CA 0.742 58.826 58.200 -0.193 0.000 1.115 114 S CB -2.066 61.180 63.200 0.076 0.000 0.893 114 S HN 1.385 nan 8.310 nan 0.000 0.475 115 S N -1.545 114.078 115.700 -0.128 0.000 2.733 115 S HA 0.410 4.883 4.470 0.006 0.000 0.247 115 S C 0.250 174.850 174.600 -0.001 0.000 1.043 115 S CA -0.286 57.889 58.200 -0.042 0.000 1.066 115 S CB 0.165 63.349 63.200 -0.026 0.000 1.045 115 S HN 0.441 nan 8.310 nan 0.000 0.586 116 M N 2.515 122.116 119.600 0.001 0.000 2.286 116 M HA 0.199 4.683 4.480 0.006 0.000 0.365 116 M C 0.627 176.997 176.300 0.118 0.000 1.443 116 M CA 0.351 55.696 55.300 0.076 0.000 0.951 116 M CB -1.310 31.364 32.600 0.123 0.000 1.961 116 M HN 0.617 nan 8.290 nan 0.000 0.468 117 c N 1.301 119.922 118.600 0.036 0.000 5.833 117 c HA -0.182 4.391 4.570 0.006 0.000 0.243 117 c C 0.785 174.851 174.090 -0.040 0.000 1.619 117 c CA 0.285 56.611 56.329 -0.004 0.000 1.419 117 c CB -2.756 39.770 42.510 0.026 0.000 2.470 117 c HN 1.000 nan 8.230 nan 0.000 0.584 118 N N 2.219 120.894 118.700 -0.041 0.000 2.483 118 N HA 0.126 4.870 4.740 0.006 0.000 0.264 118 N C -1.121 174.334 175.510 -0.092 0.000 1.197 118 N CA -0.613 52.393 53.050 -0.073 0.000 0.927 118 N CB 1.453 39.883 38.487 -0.095 0.000 1.065 118 N HN 0.196 nan 8.380 nan 0.000 0.461 119 P HA -0.146 nan 4.420 nan 0.000 0.216 119 P C 1.119 178.359 177.300 -0.101 0.000 1.154 119 P CA 1.464 64.502 63.100 -0.103 0.000 0.865 119 P CB 0.286 31.931 31.700 -0.091 0.000 0.789 120 R N -1.596 118.835 120.500 -0.116 0.000 2.146 120 R HA 0.195 4.538 4.340 0.006 0.000 0.206 120 R C 1.709 177.899 176.300 -0.183 0.000 1.049 120 R CA 0.839 56.863 56.100 -0.126 0.000 1.029 120 R CB -0.007 30.213 30.300 -0.134 0.000 0.949 120 R HN 0.090 nan 8.270 nan 0.000 0.471 121 S N -0.076 115.461 115.700 -0.273 0.000 2.556 121 S HA 0.051 4.525 4.470 0.006 0.000 0.216 121 S C 0.665 175.221 174.600 -0.073 0.000 0.970 121 S CA -0.022 57.914 58.200 -0.440 0.000 0.912 121 S CB 0.581 63.385 63.200 -0.660 0.000 0.790 121 S HN 0.011 nan 8.310 nan 0.000 0.504 122 S N 2.098 117.783 115.700 -0.024 0.000 4.139 122 S HA 0.475 4.949 4.470 0.006 0.000 0.215 122 S C -0.521 174.154 174.600 0.124 0.000 1.390 122 S CA -0.112 58.112 58.200 0.041 0.000 0.885 122 S CB -0.482 62.715 63.200 -0.006 0.000 1.560 122 S HN 0.157 nan 8.310 nan 0.000 0.449 123 V N 1.905 121.957 119.914 0.231 0.000 3.147 123 V HA 0.830 4.954 4.120 0.006 0.000 0.299 123 V C 0.132 176.448 176.094 0.369 0.000 1.302 123 V CA -0.245 62.264 62.300 0.348 0.000 1.015 123 V CB 2.402 34.434 31.823 0.349 0.000 1.086 123 V HN 0.656 nan 8.190 nan 0.000 0.437 124 G N 2.569 111.588 108.800 0.365 0.000 2.695 124 G HA2 0.825 4.789 3.960 0.006 0.000 0.290 124 G HA3 0.825 4.789 3.960 0.006 0.000 0.290 124 G C -1.591 173.395 174.900 0.143 0.000 1.410 124 G CA -0.453 44.777 45.100 0.218 0.000 0.844 124 G HN 1.204 nan 8.290 nan 0.000 0.478 125 I N -2.163 118.434 120.570 0.045 0.000 2.582 125 I HA 0.827 5.001 4.170 0.006 0.000 0.292 125 I C -1.322 174.828 176.117 0.054 0.000 1.066 125 I CA -1.316 59.971 61.300 -0.022 0.000 1.053 125 I CB 2.380 40.359 38.000 -0.035 0.000 1.241 125 I HN 0.255 nan 8.210 nan 0.000 0.421 126 V N 4.837 124.801 119.914 0.082 0.000 2.482 126 V HA 0.354 4.477 4.120 0.006 0.000 0.295 126 V C -0.074 176.131 176.094 0.185 0.000 1.026 126 V CA -0.653 61.731 62.300 0.140 0.000 0.856 126 V CB 1.721 33.600 31.823 0.093 0.000 1.001 126 V HN 0.786 nan 8.190 nan 0.000 0.424 127 K N 2.799 123.375 120.400 0.293 0.000 2.339 127 K HA 0.158 4.482 4.320 0.006 0.000 0.286 127 K C -0.023 176.670 176.600 0.156 0.000 1.050 127 K CA -0.377 56.016 56.287 0.178 0.000 0.956 127 K CB 0.597 33.195 32.500 0.162 0.000 0.990 127 K HN 0.740 nan 8.250 nan 0.000 0.475 128 D N 3.899 124.322 120.400 0.039 0.000 2.598 128 D HA -0.073 4.571 4.640 0.006 0.000 0.231 128 D C 1.149 177.429 176.300 -0.033 0.000 1.127 128 D CA 0.153 54.148 54.000 -0.008 0.000 1.126 128 D CB 0.056 40.879 40.800 0.038 0.000 1.124 128 D HN 0.579 nan 8.370 nan 0.000 0.485 129 H N 0.383 119.454 119.070 0.002 0.000 2.548 129 H HA 0.134 4.694 4.556 0.006 0.000 0.265 129 H C -0.049 175.276 175.328 -0.005 0.000 0.969 129 H CA -0.215 55.827 56.048 -0.009 0.000 1.155 129 H CB 0.341 30.100 29.762 -0.006 0.000 1.394 129 H HN 0.194 nan 8.280 nan 0.000 0.570 130 S N 1.013 116.527 115.700 -0.310 0.000 2.550 130 S HA 0.284 4.757 4.470 0.006 0.000 0.270 130 S C -2.120 172.418 174.600 -0.103 0.000 1.145 130 S CA -1.122 56.994 58.200 -0.141 0.000 0.852 130 S CB 2.412 65.543 63.200 -0.115 0.000 1.119 130 S HN 0.025 nan 8.310 nan 0.000 0.465 131 P HA 0.119 nan 4.420 nan 0.000 0.225 131 P C 0.246 177.541 177.300 -0.009 0.000 1.156 131 P CA 0.376 63.471 63.100 -0.008 0.000 0.787 131 P CB -0.108 31.588 31.700 -0.006 0.000 0.802 132 I N 1.979 122.536 120.570 -0.021 0.000 2.452 132 I HA 0.032 4.206 4.170 0.006 0.000 0.287 132 I C 1.664 177.762 176.117 -0.031 0.000 1.079 132 I CA -0.137 61.157 61.300 -0.010 0.000 1.387 132 I CB -0.156 37.851 38.000 0.013 0.000 1.404 132 I HN -0.126 nan 8.210 nan 0.000 0.522 133 N N 4.123 122.811 118.700 -0.020 0.000 2.094 133 N HA -0.207 4.536 4.740 0.006 0.000 0.191 133 N C 1.725 177.223 175.510 -0.021 0.000 1.023 133 N CA 1.074 54.107 53.050 -0.029 0.000 0.857 133 N CB -0.190 38.283 38.487 -0.024 0.000 1.013 133 N HN 0.592 nan 8.380 nan 0.000 0.426 134 L N 0.622 121.847 121.223 0.004 0.000 2.013 134 L HA -0.126 4.218 4.340 0.006 0.000 0.212 134 L C 1.804 178.688 176.870 0.023 0.000 1.073 134 L CA 1.489 56.353 54.840 0.041 0.000 0.753 134 L CB -0.696 41.420 42.059 0.095 0.000 0.890 134 L HN 0.038 nan 8.230 nan 0.000 0.432 135 L N -1.343 119.873 121.223 -0.011 0.000 2.141 135 L HA -0.116 4.228 4.340 0.006 0.000 0.209 135 L C 2.379 179.229 176.870 -0.032 0.000 1.094 135 L CA 1.195 56.017 54.840 -0.030 0.000 0.763 135 L CB -0.806 41.271 42.059 0.030 0.000 0.908 135 L HN 0.125 nan 8.230 nan 0.000 0.437 136 V N -1.048 118.784 119.914 -0.136 0.000 2.649 136 V HA -0.070 4.053 4.120 0.006 0.000 0.248 136 V C 2.536 178.647 176.094 0.028 0.000 1.054 136 V CA 1.141 63.360 62.300 -0.135 0.000 1.073 136 V CB -0.660 31.045 31.823 -0.197 0.000 0.699 136 V HN 0.429 nan 8.190 nan 0.000 0.463 137 A N -0.241 122.605 122.820 0.044 0.000 1.969 137 A HA -0.120 4.204 4.320 0.006 0.000 0.218 137 A C 2.347 180.084 177.584 0.253 0.000 1.169 137 A CA 1.701 53.818 52.037 0.134 0.000 0.635 137 A CB -0.480 18.576 19.000 0.094 0.000 0.810 137 A HN 0.322 nan 8.150 nan 0.000 0.445 138 V N -0.426 119.571 119.914 0.138 0.000 2.427 138 V HA -0.188 3.936 4.120 0.006 0.000 0.248 138 V C 2.716 178.774 176.094 -0.061 0.000 1.051 138 V CA 2.404 64.632 62.300 -0.121 0.000 1.048 138 V CB -0.919 30.542 31.823 -0.603 0.000 0.666 138 V HN 0.602 nan 8.190 nan 0.000 0.456 139 T N -0.524 114.047 114.554 0.029 0.000 2.777 139 T HA -0.195 4.158 4.350 0.006 0.000 0.266 139 T C 1.814 176.594 174.700 0.135 0.000 1.040 139 T CA 1.932 64.068 62.100 0.060 0.000 1.141 139 T CB -0.210 68.761 68.868 0.173 0.000 0.868 139 T HN 0.371 nan 8.240 nan 0.000 0.444 140 M N 0.854 120.544 119.600 0.149 0.000 2.156 140 M HA 0.044 4.528 4.480 0.006 0.000 0.264 140 M C 2.418 178.851 176.300 0.222 0.000 1.067 140 M CA 1.361 56.760 55.300 0.164 0.000 1.131 140 M CB -0.213 32.466 32.600 0.131 0.000 1.368 140 M HN 0.274 nan 8.290 nan 0.000 0.416 141 A N -1.036 121.951 122.820 0.278 0.000 1.972 141 A HA -0.247 4.077 4.320 0.006 0.000 0.219 141 A C 1.771 179.561 177.584 0.344 0.000 1.169 141 A CA 2.087 54.377 52.037 0.421 0.000 0.635 141 A CB -1.154 18.111 19.000 0.442 0.000 0.810 141 A HN 0.777 nan 8.150 nan 0.000 0.446 142 H N -0.514 118.604 119.070 0.081 0.000 2.299 142 H HA -0.100 4.460 4.556 0.007 0.000 0.302 142 H C 2.041 177.374 175.328 0.010 0.000 1.078 142 H CA 1.788 57.841 56.048 0.010 0.000 1.323 142 H CB 0.098 29.836 29.762 -0.039 0.000 1.381 142 H HN 0.331 nan 8.280 nan 0.000 0.498 143 E N 0.523 120.908 120.200 0.308 0.000 2.058 143 E HA -0.159 4.195 4.350 0.006 0.000 0.194 143 E C 2.313 179.010 176.600 0.163 0.000 0.997 143 E CA 0.770 57.329 56.400 0.266 0.000 0.801 143 E CB -0.666 29.162 29.700 0.214 0.000 0.746 143 E HN 0.403 nan 8.360 nan 0.000 0.450 144 L N 0.520 121.833 121.223 0.150 0.000 2.191 144 L HA -0.036 4.307 4.340 0.006 0.000 0.212 144 L C 1.995 178.898 176.870 0.056 0.000 1.103 144 L CA 1.826 56.723 54.840 0.095 0.000 0.769 144 L CB -0.722 41.393 42.059 0.094 0.000 0.908 144 L HN 0.174 nan 8.230 nan 0.000 0.438 145 G N -2.037 106.800 108.800 0.062 0.000 2.414 145 G HA2 -0.261 3.703 3.960 0.006 0.000 0.215 145 G HA3 -0.261 3.703 3.960 0.006 0.000 0.215 145 G C 1.466 176.248 174.900 -0.197 0.000 1.188 145 G CA 0.669 45.720 45.100 -0.081 0.000 0.783 145 G HN 0.455 nan 8.290 nan 0.000 0.537 146 H N 0.983 119.980 119.070 -0.122 0.000 2.319 146 H HA -0.068 4.491 4.556 0.005 0.000 0.299 146 H C 2.540 177.769 175.328 -0.165 0.000 1.092 146 H CA 1.502 57.456 56.048 -0.157 0.000 1.302 146 H CB -0.532 29.164 29.762 -0.109 0.000 1.373 146 H HN 0.451 nan 8.280 nan 0.000 0.497 147 N N 0.342 119.045 118.700 0.005 0.000 2.364 147 N HA -0.082 4.661 4.740 0.006 0.000 0.183 147 N C 1.118 176.419 175.510 -0.349 0.000 1.022 147 N CA 0.234 53.230 53.050 -0.091 0.000 0.883 147 N CB 0.055 38.527 38.487 -0.024 0.000 0.965 147 N HN 0.209 nan 8.380 nan 0.000 0.438 148 L N -0.495 120.521 121.223 -0.345 0.000 2.653 148 L HA 0.259 4.602 4.340 0.006 0.000 0.231 148 L C 1.217 177.733 176.870 -0.590 0.000 1.153 148 L CA -0.118 54.407 54.840 -0.524 0.000 0.933 148 L CB 0.220 42.173 42.059 -0.177 0.000 1.175 148 L HN 0.274 nan 8.230 nan 0.000 0.473 149 G N -0.417 108.087 108.800 -0.493 0.000 2.232 149 G HA2 -0.262 3.702 3.960 0.006 0.000 0.226 149 G HA3 -0.262 3.702 3.960 0.006 0.000 0.226 149 G C 0.388 175.253 174.900 -0.058 0.000 0.996 149 G CA -0.374 44.623 45.100 -0.172 0.000 0.626 149 G HN 0.206 nan 8.290 nan 0.000 0.509 150 M N 0.986 120.527 119.600 -0.098 0.000 2.249 150 M HA 0.520 5.004 4.480 0.006 0.000 0.340 150 M C 0.569 176.667 176.300 -0.336 0.000 1.166 150 M CA 0.626 55.818 55.300 -0.180 0.000 1.115 150 M CB 0.623 33.123 32.600 -0.167 0.000 1.606 150 M HN 0.264 nan 8.290 nan 0.000 0.448 151 E N 0.123 119.929 120.200 -0.657 0.000 2.303 151 E HA 0.363 4.717 4.350 0.006 0.000 0.254 151 E C -1.118 175.332 176.600 -0.250 0.000 0.979 151 E CA -0.537 55.546 56.400 -0.528 0.000 0.843 151 E CB 1.043 30.302 29.700 -0.736 0.000 1.245 151 E HN 0.507 nan 8.360 nan 0.000 0.413 152 H N 0.248 119.304 119.070 -0.024 0.000 2.707 152 H HA 0.114 4.674 4.556 0.006 0.000 0.359 152 H C -0.379 174.990 175.328 0.069 0.000 1.113 152 H CA -0.412 55.662 56.048 0.043 0.000 1.422 152 H CB 0.718 30.536 29.762 0.094 0.000 1.443 152 H HN 0.315 nan 8.280 nan 0.000 0.591 153 D N 0.803 121.348 120.400 0.240 0.000 2.433 153 D HA 0.121 4.765 4.640 0.006 0.000 0.255 153 D C 0.677 177.055 176.300 0.131 0.000 1.226 153 D CA -0.237 53.864 54.000 0.168 0.000 1.015 153 D CB 0.778 41.652 40.800 0.123 0.000 1.091 153 D HN 0.665 nan 8.370 nan 0.000 0.527 154 G N -0.149 108.707 108.800 0.094 0.000 2.467 154 G HA2 0.049 4.012 3.960 0.006 0.000 0.257 154 G HA3 0.049 4.012 3.960 0.006 0.000 0.257 154 G C 0.896 175.819 174.900 0.038 0.000 1.227 154 G CA -0.303 44.837 45.100 0.066 0.000 0.835 154 G HN 0.410 nan 8.290 nan 0.000 0.556 155 K N 0.120 120.534 120.400 0.023 0.000 2.207 155 K HA -0.176 4.148 4.320 0.006 0.000 0.208 155 K C 0.666 177.266 176.600 -0.000 0.000 1.046 155 K CA 2.067 58.355 56.287 0.002 0.000 0.929 155 K CB 0.109 32.609 32.500 0.001 0.000 0.720 155 K HN 0.624 nan 8.250 nan 0.000 0.463 156 D N -0.339 120.064 120.400 0.006 0.000 2.501 156 D HA 0.018 4.662 4.640 0.006 0.000 0.226 156 D C -0.239 176.061 176.300 0.000 0.000 1.198 156 D CA -0.205 53.795 54.000 0.000 0.000 0.830 156 D CB -0.216 40.584 40.800 0.001 0.000 1.014 156 D HN 0.139 nan 8.370 nan 0.000 0.496 157 c N 1.414 120.019 118.600 0.008 0.000 2.642 157 c HA 0.263 4.837 4.570 0.006 0.000 0.420 157 c C -0.227 173.856 174.090 -0.011 0.000 1.349 157 c CA 0.105 56.440 56.329 0.010 0.000 1.821 157 c CB -0.919 41.609 42.510 0.030 0.000 2.637 157 c HN 0.205 nan 8.230 nan 0.000 0.605 158 L N 5.053 126.267 121.223 -0.015 0.000 2.422 158 L HA 0.594 4.937 4.340 0.006 0.000 0.264 158 L C -0.197 176.658 176.870 -0.025 0.000 0.984 158 L CA -0.202 54.617 54.840 -0.035 0.000 0.819 158 L CB 1.799 43.837 42.059 -0.036 0.000 1.330 158 L HN 0.687 nan 8.230 nan 0.000 0.410 159 R N 1.756 122.234 120.500 -0.036 0.000 2.494 159 R HA 0.664 5.008 4.340 0.006 0.000 0.284 159 R C 0.242 176.529 176.300 -0.023 0.000 1.525 159 R CA 0.498 56.587 56.100 -0.019 0.000 1.460 159 R CB 0.282 30.575 30.300 -0.013 0.000 1.134 159 R HN 0.880 nan 8.270 nan 0.000 0.592 160 G N 1.813 110.602 108.800 -0.018 0.000 2.554 160 G HA2 -0.320 3.644 3.960 0.006 0.000 0.253 160 G HA3 -0.320 3.644 3.960 0.006 0.000 0.253 160 G C 0.590 175.471 174.900 -0.031 0.000 1.172 160 G CA 0.067 45.156 45.100 -0.018 0.000 0.950 160 G HN 0.763 nan 8.290 nan 0.000 0.557 161 A N -0.056 122.740 122.820 -0.039 0.000 2.195 161 A HA 0.649 4.973 4.320 0.006 0.000 0.210 161 A C 1.456 178.985 177.584 -0.091 0.000 1.165 161 A CA 1.711 53.715 52.037 -0.055 0.000 0.806 161 A CB -0.206 18.766 19.000 -0.046 0.000 0.847 161 A HN 1.505 nan 8.150 nan 0.000 0.482 162 S N 0.083 115.727 115.700 -0.094 0.000 2.576 162 S HA 0.458 4.931 4.470 0.006 0.000 0.276 162 S C -0.194 174.295 174.600 -0.186 0.000 1.339 162 S CA -0.339 57.768 58.200 -0.154 0.000 1.039 162 S CB 0.778 63.913 63.200 -0.108 0.000 0.902 162 S HN 0.315 nan 8.310 nan 0.000 0.516 163 L N 1.944 122.966 121.223 -0.335 0.000 2.349 163 L HA 0.229 4.573 4.340 0.006 0.000 0.275 163 L C -0.104 176.689 176.870 -0.128 0.000 1.115 163 L CA -0.289 54.388 54.840 -0.271 0.000 0.820 163 L CB 0.288 42.071 42.059 -0.461 0.000 1.135 163 L HN 0.689 nan 8.230 nan 0.000 0.445 164 c N 4.549 123.117 118.600 -0.053 0.000 2.629 164 c HA 0.129 4.703 4.570 0.006 0.000 0.410 164 c C 2.214 176.284 174.090 -0.034 0.000 1.339 164 c CA -0.577 55.727 56.329 -0.042 0.000 1.810 164 c CB -0.729 41.781 42.510 0.000 0.000 2.549 164 c HN 0.786 nan 8.230 nan 0.000 0.589 165 I N 2.698 123.146 120.570 -0.204 0.000 2.264 165 I HA -0.199 3.975 4.170 0.006 0.000 0.248 165 I C 1.888 178.007 176.117 0.003 0.000 1.111 165 I CA 1.508 62.637 61.300 -0.286 0.000 1.382 165 I CB -0.146 37.295 38.000 -0.931 0.000 1.060 165 I HN 0.634 nan 8.210 nan 0.000 0.418 166 M N 0.996 120.612 119.600 0.026 0.000 2.654 166 M HA 0.110 4.593 4.480 0.006 0.000 0.217 166 M C 0.442 176.860 176.300 0.195 0.000 1.183 166 M CA 0.270 55.623 55.300 0.089 0.000 0.991 166 M CB -1.428 31.186 32.600 0.024 0.000 1.749 166 M HN 0.085 nan 8.290 nan 0.000 0.475 167 R N 0.764 121.336 120.500 0.120 0.000 2.679 167 R HA 0.024 4.368 4.340 0.006 0.000 0.268 167 R C -1.272 174.969 176.300 -0.097 0.000 1.044 167 R CA -1.155 54.961 56.100 0.026 0.000 1.105 167 R CB -0.176 30.127 30.300 0.006 0.000 0.989 167 R HN -0.018 nan 8.270 nan 0.000 0.447 168 P HA -0.131 nan 4.420 nan 0.000 0.218 168 P C 0.058 177.156 177.300 -0.337 0.000 1.146 168 P CA 1.100 63.850 63.100 -0.583 0.000 0.813 168 P CB 0.320 31.841 31.700 -0.298 0.000 0.778 169 G N -1.756 106.922 108.800 -0.204 0.000 2.672 169 G HA2 0.506 4.469 3.960 0.006 0.000 0.292 169 G HA3 0.506 4.469 3.960 0.006 0.000 0.292 169 G C -2.012 172.804 174.900 -0.140 0.000 1.375 169 G CA -0.473 44.522 45.100 -0.174 0.000 0.890 169 G HN 0.029 nan 8.290 nan 0.000 0.476 170 L N 0.955 122.086 121.223 -0.155 0.000 2.281 170 L HA 0.614 4.958 4.340 0.006 0.000 0.285 170 L C 0.342 177.199 176.870 -0.021 0.000 1.074 170 L CA -0.049 54.731 54.840 -0.099 0.000 0.817 170 L CB 1.056 43.016 42.059 -0.166 0.000 1.168 170 L HN 0.376 nan 8.230 nan 0.000 0.434 171 T N 7.605 122.191 114.554 0.052 0.000 2.767 171 T HA 0.452 4.806 4.350 0.006 0.000 0.284 171 T C -2.445 172.335 174.700 0.133 0.000 0.973 171 T CA -0.971 61.166 62.100 0.062 0.000 0.996 171 T CB 1.037 69.925 68.868 0.033 0.000 0.927 171 T HN 0.505 nan 8.240 nan 0.000 0.456 172 P HA 0.460 nan 4.420 nan 0.000 0.269 172 P C -0.016 177.356 177.300 0.120 0.000 1.209 172 P CA -0.014 63.170 63.100 0.141 0.000 0.776 172 P CB 0.886 32.639 31.700 0.088 0.000 0.876 173 G N 1.527 110.427 108.800 0.166 0.000 2.428 173 G HA2 0.316 4.280 3.960 0.006 0.000 0.304 173 G HA3 0.316 4.280 3.960 0.006 0.000 0.304 173 G C -0.137 174.797 174.900 0.056 0.000 1.303 173 G CA -0.656 44.455 45.100 0.017 0.000 0.825 173 G HN 0.315 nan 8.290 nan 0.000 0.484 174 R N -0.928 119.529 120.500 -0.073 0.000 2.316 174 R HA 0.483 4.827 4.340 0.006 0.000 0.201 174 R C 0.639 176.920 176.300 -0.031 0.000 0.888 174 R CA 0.409 56.510 56.100 0.002 0.000 1.041 174 R CB 1.135 31.428 30.300 -0.011 0.000 1.115 174 R HN 0.338 nan 8.270 nan 0.000 0.559 175 S N -0.244 115.296 115.700 -0.268 0.000 2.538 175 S HA 0.624 5.098 4.470 0.006 0.000 0.288 175 S C -1.821 172.454 174.600 -0.543 0.000 1.108 175 S CA -0.522 57.553 58.200 -0.209 0.000 0.971 175 S CB 0.805 63.931 63.200 -0.124 0.000 1.041 175 S HN 0.101 nan 8.310 nan 0.000 0.483 176 Y N 1.688 122.001 120.300 0.022 0.000 2.479 176 Y HA 0.507 5.060 4.550 0.005 0.000 0.338 176 Y C -0.067 175.725 175.900 -0.180 0.000 1.055 176 Y CA -0.816 57.200 58.100 -0.139 0.000 1.023 176 Y CB 1.835 40.102 38.460 -0.321 0.000 1.287 176 Y HN 0.719 nan 8.280 nan 0.000 0.447 177 E N 0.962 121.068 120.200 -0.158 0.000 2.423 177 E HA 0.478 4.831 4.350 0.006 0.000 0.280 177 E C -1.869 174.545 176.600 -0.310 0.000 1.030 177 E CA -1.091 55.188 56.400 -0.202 0.000 0.812 177 E CB 1.776 31.469 29.700 -0.012 0.000 1.313 177 E HN 0.253 nan 8.360 nan 0.000 0.456 178 F N 2.212 122.088 119.950 -0.124 0.000 2.495 178 F HA 0.146 4.676 4.527 0.005 0.000 0.365 178 F C 1.299 177.064 175.800 -0.059 0.000 1.090 178 F CA 0.025 57.947 58.000 -0.129 0.000 1.235 178 F CB 1.009 39.899 39.000 -0.184 0.000 1.119 178 F HN 0.517 nan 8.300 nan 0.000 0.562 179 S N 1.788 117.585 115.700 0.162 0.000 2.617 179 S HA 0.033 4.507 4.470 0.006 0.000 0.255 179 S C 0.965 175.630 174.600 0.108 0.000 1.318 179 S CA -0.628 57.636 58.200 0.107 0.000 0.978 179 S CB 0.649 63.906 63.200 0.096 0.000 0.961 179 S HN 0.618 nan 8.310 nan 0.000 0.582 180 D N 0.718 121.159 120.400 0.067 0.000 2.117 180 D HA -0.070 4.574 4.640 0.006 0.000 0.198 180 D C 1.402 177.721 176.300 0.032 0.000 0.982 180 D CA 1.404 55.431 54.000 0.044 0.000 0.828 180 D CB -0.578 40.235 40.800 0.023 0.000 0.967 180 D HN 0.615 nan 8.370 nan 0.000 0.464 181 D N -0.050 120.372 120.400 0.036 0.000 2.123 181 D HA -0.086 4.557 4.640 0.006 0.000 0.196 181 D C 2.112 178.466 176.300 0.089 0.000 0.992 181 D CA 0.868 54.868 54.000 0.000 0.000 0.833 181 D CB -0.166 40.674 40.800 0.066 0.000 0.954 181 D HN -0.043 nan 8.370 nan 0.000 0.455 182 S N -0.334 115.475 115.700 0.182 0.000 2.368 182 S HA -0.127 4.347 4.470 0.006 0.000 0.225 182 S C 1.940 176.608 174.600 0.113 0.000 1.030 182 S CA 0.844 59.165 58.200 0.202 0.000 0.999 182 S CB -0.159 63.157 63.200 0.193 0.000 0.844 182 S HN 0.286 nan 8.310 nan 0.000 0.459 183 M N 0.689 120.330 119.600 0.069 0.000 2.213 183 M HA -0.046 4.438 4.480 0.006 0.000 0.263 183 M C 2.388 178.752 176.300 0.108 0.000 1.062 183 M CA 1.338 56.690 55.300 0.088 0.000 1.105 183 M CB -0.741 31.899 32.600 0.066 0.000 1.385 183 M HN 0.442 nan 8.290 nan 0.000 0.417 184 G N -0.582 108.232 108.800 0.023 0.000 2.414 184 G HA2 -0.207 3.757 3.960 0.006 0.000 0.215 184 G HA3 -0.207 3.757 3.960 0.006 0.000 0.215 184 G C 1.105 175.996 174.900 -0.016 0.000 1.188 184 G CA 0.556 45.619 45.100 -0.060 0.000 0.783 184 G HN 0.300 nan 8.290 nan 0.000 0.537 185 Y N -0.403 119.944 120.300 0.078 0.000 2.207 185 Y HA -0.141 4.412 4.550 0.004 0.000 0.287 185 Y C 2.493 178.491 175.900 0.164 0.000 1.156 185 Y CA 1.001 59.161 58.100 0.100 0.000 1.182 185 Y CB -0.779 37.725 38.460 0.073 0.000 0.979 185 Y HN 0.341 nan 8.280 nan 0.000 0.521 186 Y N 1.013 121.421 120.300 0.181 0.000 2.200 186 Y HA -0.264 4.289 4.550 0.006 0.000 0.290 186 Y C 2.530 178.544 175.900 0.190 0.000 1.137 186 Y CA 1.944 60.133 58.100 0.147 0.000 1.163 186 Y CB -0.761 37.714 38.460 0.025 0.000 0.988 186 Y HN 0.272 nan 8.280 nan 0.000 0.518 187 Q N 0.939 120.676 119.800 -0.105 0.000 2.167 187 Q HA -0.189 4.155 4.340 0.006 0.000 0.202 187 Q C 2.376 178.313 176.000 -0.106 0.000 0.970 187 Q CA 2.139 57.813 55.803 -0.216 0.000 0.855 187 Q CB -0.324 28.359 28.738 -0.092 0.000 0.911 187 Q HN 0.554 nan 8.270 nan 0.000 0.438 188 K N -0.272 120.134 120.400 0.010 0.000 2.001 188 K HA -0.205 4.119 4.320 0.006 0.000 0.208 188 K C 1.962 178.616 176.600 0.091 0.000 1.048 188 K CA 1.436 57.749 56.287 0.045 0.000 0.932 188 K CB -0.618 31.942 32.500 0.101 0.000 0.715 188 K HN 0.315 nan 8.250 nan 0.000 0.437 189 F N 2.153 122.146 119.950 0.072 0.000 2.091 189 F HA -0.263 4.267 4.527 0.004 0.000 0.299 189 F C 2.087 177.954 175.800 0.113 0.000 1.103 189 F CA 1.507 59.615 58.000 0.179 0.000 1.228 189 F CB -0.506 38.605 39.000 0.185 0.000 0.984 189 F HN 0.127 nan 8.300 nan 0.000 0.477 190 L N 1.195 122.364 121.223 -0.090 0.000 2.012 190 L HA -0.267 4.076 4.340 0.006 0.000 0.210 190 L C 2.057 178.803 176.870 -0.206 0.000 1.073 190 L CA 2.050 56.758 54.840 -0.221 0.000 0.748 190 L CB -1.242 40.603 42.059 -0.357 0.000 0.891 190 L HN 0.145 nan 8.230 nan 0.000 0.431 191 N N -0.926 117.674 118.700 -0.168 0.000 2.270 191 N HA -0.173 4.571 4.740 0.006 0.000 0.181 191 N C 1.759 177.155 175.510 -0.190 0.000 1.016 191 N CA 1.108 54.069 53.050 -0.148 0.000 0.870 191 N CB -0.147 38.272 38.487 -0.113 0.000 0.979 191 N HN 0.582 nan 8.380 nan 0.000 0.431 192 Q N -0.898 118.755 119.800 -0.244 0.000 2.187 192 Q HA -0.044 4.299 4.340 0.006 0.000 0.199 192 Q C 0.640 176.257 176.000 -0.637 0.000 0.957 192 Q CA 1.097 56.650 55.803 -0.417 0.000 0.857 192 Q CB 0.182 28.656 28.738 -0.440 0.000 0.929 192 Q HN 0.391 nan 8.270 nan 0.000 0.453 193 Y N -0.294 119.788 120.300 -0.363 0.000 2.430 193 Y HA 0.271 4.824 4.550 0.006 0.000 0.254 193 Y C -0.105 175.620 175.900 -0.293 0.000 1.088 193 Y CA -0.360 57.520 58.100 -0.367 0.000 1.267 193 Y CB 0.987 39.086 38.460 -0.602 0.000 1.204 193 Y HN -0.166 nan 8.280 nan 0.000 0.515 194 K N 0.711 121.014 120.400 -0.161 0.000 3.451 194 K HA -0.160 4.164 4.320 0.006 0.000 0.273 194 K C -2.790 173.771 176.600 -0.065 0.000 0.944 194 K CA 0.392 56.615 56.287 -0.106 0.000 0.734 194 K CB -1.649 30.804 32.500 -0.079 0.000 1.437 194 K HN 0.308 nan 8.250 nan 0.000 0.454 195 P HA -0.042 nan 4.420 nan 0.000 0.260 195 P C 0.354 177.673 177.300 0.032 0.000 1.207 195 P CA 0.424 63.525 63.100 0.002 0.000 0.780 195 P CB 0.542 32.295 31.700 0.088 0.000 0.789 196 Q N 1.718 121.530 119.800 0.019 0.000 2.432 196 Q HA -0.045 4.299 4.340 0.006 0.000 0.205 196 Q C 1.932 177.952 176.000 0.032 0.000 0.945 196 Q CA 0.911 56.728 55.803 0.023 0.000 0.924 196 Q CB -0.203 28.539 28.738 0.007 0.000 1.016 196 Q HN 0.683 nan 8.270 nan 0.000 0.503 197 c N -0.934 117.685 118.600 0.031 0.000 2.432 197 c HA 0.060 4.633 4.570 0.006 0.000 0.282 197 c C 1.844 175.967 174.090 0.054 0.000 1.388 197 c CA -0.218 56.125 56.329 0.024 0.000 1.777 197 c CB -0.657 41.851 42.510 -0.002 0.000 1.882 197 c HN 0.289 nan 8.230 nan 0.000 0.520 198 I N 0.646 121.267 120.570 0.086 0.000 3.793 198 I HA 0.223 4.397 4.170 0.006 0.000 0.315 198 I C 1.979 178.196 176.117 0.166 0.000 1.275 198 I CA 0.530 61.904 61.300 0.125 0.000 1.214 198 I CB -0.403 37.685 38.000 0.146 0.000 1.018 198 I HN 0.362 nan 8.210 nan 0.000 0.439 199 L N 0.358 121.661 121.223 0.133 0.000 2.202 199 L HA 0.021 4.364 4.340 0.006 0.000 0.205 199 L C 0.995 177.957 176.870 0.153 0.000 1.083 199 L CA 0.142 55.072 54.840 0.149 0.000 0.790 199 L CB -0.470 41.638 42.059 0.082 0.000 0.942 199 L HN 0.372 nan 8.230 nan 0.000 0.452 200 N N 1.440 120.184 118.700 0.072 0.000 2.513 200 N HA 0.011 4.754 4.740 0.006 0.000 0.268 200 N C -0.715 174.687 175.510 -0.180 0.000 1.180 200 N CA -0.269 52.765 53.050 -0.027 0.000 0.948 200 N CB 0.892 39.360 38.487 -0.032 0.000 1.083 200 N HN -0.106 nan 8.380 nan 0.000 0.455 201 K N 2.788 122.954 120.400 -0.389 0.000 2.349 201 K HA 0.320 4.644 4.320 0.006 0.000 0.288 201 K C -1.854 174.514 176.600 -0.387 0.000 1.058 201 K CA -1.158 54.647 56.287 -0.803 0.000 0.953 201 K CB -0.116 32.011 32.500 -0.621 0.000 0.997 201 K HN 0.487 nan 8.250 nan 0.000 0.477 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.029 63.100 -0.119 0.000 0.800 202 P CB 0.000 31.670 31.700 -0.050 0.000 0.726