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 3aig_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPQRYIELV VVADRRVFMK YNSDLNIIRT RVHEIVNIIN EFYRSLNIRV DATA SEQUENCE SLTDLEIWSG QDFITIQSSS SNTLNSFGEW RERVLLTRKR 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 0.000 175.519 175.510 0.014 0.000 1.280 2 N CA 0.000 53.056 53.050 0.010 0.000 0.885 2 N CB 0.000 38.500 38.487 0.022 0.000 1.341 3 L N 2.881 124.128 121.223 0.040 0.000 2.262 3 L HA 0.571 4.915 4.340 0.007 0.000 0.288 3 L C -2.165 174.740 176.870 0.059 0.000 1.035 3 L CA -1.515 53.365 54.840 0.068 0.000 0.820 3 L CB 1.321 43.467 42.059 0.144 0.000 1.204 3 L HN 0.384 nan 8.230 nan 0.000 0.424 4 P HA 0.038 nan 4.420 nan 0.000 0.274 4 P C -0.933 176.387 177.300 0.033 0.000 1.237 4 P CA -0.639 62.481 63.100 0.034 0.000 0.793 4 P CB 0.895 32.609 31.700 0.024 0.000 0.977 5 Q N 2.095 121.897 119.800 0.003 0.000 2.271 5 Q HA 0.122 4.466 4.340 0.007 0.000 0.273 5 Q C -0.486 175.415 176.000 -0.165 0.000 1.051 5 Q CA 0.708 56.453 55.803 -0.095 0.000 0.901 5 Q CB 0.103 28.799 28.738 -0.070 0.000 1.174 5 Q HN 0.222 nan 8.270 nan 0.000 0.385 6 R N 3.247 123.572 120.500 -0.293 0.000 2.892 6 R HA 0.513 4.857 4.340 0.007 0.000 0.265 6 R C -1.158 174.832 176.300 -0.517 0.000 1.025 6 R CA -0.743 55.229 56.100 -0.212 0.000 0.982 6 R CB 1.300 31.631 30.300 0.053 0.000 1.185 6 R HN 0.656 nan 8.270 nan 0.000 0.484 7 Y N 0.495 120.822 120.300 0.046 0.000 2.354 7 Y HA 0.495 5.050 4.550 0.007 0.000 0.330 7 Y C 0.151 176.057 175.900 0.011 0.000 1.011 7 Y CA -0.555 57.558 58.100 0.021 0.000 1.099 7 Y CB 1.588 40.059 38.460 0.019 0.000 1.179 7 Y HN 0.296 nan 8.280 nan 0.000 0.442 8 I N 3.616 124.246 120.570 0.099 0.000 2.321 8 I HA 0.263 4.437 4.170 0.007 0.000 0.291 8 I C -0.296 175.858 176.117 0.061 0.000 0.998 8 I CA -0.531 60.798 61.300 0.049 0.000 1.227 8 I CB 1.184 39.154 38.000 -0.050 0.000 1.368 8 I HN 0.596 nan 8.210 nan 0.000 0.466 9 E N 6.522 126.766 120.200 0.075 0.000 1.963 9 E HA 0.261 4.615 4.350 0.007 0.000 0.274 9 E C -0.852 175.809 176.600 0.101 0.000 1.061 9 E CA -0.611 55.837 56.400 0.080 0.000 0.847 9 E CB 1.296 31.047 29.700 0.084 0.000 1.083 9 E HN 0.302 nan 8.360 nan 0.000 0.402 10 L N 3.747 125.013 121.223 0.072 0.000 2.325 10 L HA 0.360 4.704 4.340 0.007 0.000 0.279 10 L C -0.961 175.948 176.870 0.064 0.000 1.054 10 L CA -0.630 54.257 54.840 0.078 0.000 0.804 10 L CB 1.520 43.604 42.059 0.042 0.000 1.200 10 L HN 0.176 nan 8.230 nan 0.000 0.436 11 V N 5.492 125.451 119.914 0.074 0.000 2.487 11 V HA 0.541 4.665 4.120 0.007 0.000 0.298 11 V C -0.512 175.625 176.094 0.072 0.000 1.028 11 V CA -0.630 61.685 62.300 0.025 0.000 0.860 11 V CB 1.985 33.750 31.823 -0.097 0.000 0.991 11 V HN 0.561 nan 8.190 nan 0.000 0.427 12 V N 5.382 125.321 119.914 0.042 0.000 2.581 12 V HA 0.626 4.750 4.120 0.007 0.000 0.303 12 V C -0.430 175.646 176.094 -0.031 0.000 1.041 12 V CA -0.622 61.692 62.300 0.024 0.000 0.907 12 V CB 2.150 33.977 31.823 0.007 0.000 0.994 12 V HN 0.585 nan 8.190 nan 0.000 0.442 13 V N 2.908 122.753 119.914 -0.116 0.000 2.483 13 V HA 0.768 4.892 4.120 0.007 0.000 0.297 13 V C 0.107 175.959 176.094 -0.402 0.000 1.027 13 V CA -0.617 61.490 62.300 -0.321 0.000 0.855 13 V CB 1.687 33.236 31.823 -0.456 0.000 0.995 13 V HN 1.004 nan 8.190 nan 0.000 0.424 14 A N 3.688 126.296 122.820 -0.354 0.000 2.276 14 A HA 0.753 5.077 4.320 0.007 0.000 0.316 14 A C -0.124 177.305 177.584 -0.258 0.000 1.229 14 A CA -0.597 51.305 52.037 -0.224 0.000 0.851 14 A CB 0.553 19.506 19.000 -0.079 0.000 1.165 14 A HN 0.910 nan 8.150 nan 0.000 0.513 15 D N 1.665 121.977 120.400 -0.148 0.000 2.433 15 D HA 0.142 4.786 4.640 0.007 0.000 0.255 15 D C 0.972 177.373 176.300 0.168 0.000 1.226 15 D CA -0.562 53.477 54.000 0.066 0.000 1.015 15 D CB 0.446 41.320 40.800 0.123 0.000 1.091 15 D HN 0.447 nan 8.370 nan 0.000 0.527 16 R N -0.790 119.843 120.500 0.221 0.000 2.105 16 R HA -0.083 4.261 4.340 0.007 0.000 0.239 16 R C 2.352 178.773 176.300 0.203 0.000 1.135 16 R CA 1.193 57.426 56.100 0.223 0.000 0.967 16 R CB -0.090 30.299 30.300 0.147 0.000 0.861 16 R HN 0.446 nan 8.270 nan 0.000 0.442 17 R N -0.230 120.338 120.500 0.113 0.000 2.105 17 R HA -0.111 4.233 4.340 0.007 0.000 0.239 17 R C 2.188 178.528 176.300 0.066 0.000 1.135 17 R CA 1.384 57.517 56.100 0.055 0.000 0.967 17 R CB -0.238 30.062 30.300 0.001 0.000 0.861 17 R HN 0.092 nan 8.270 nan 0.000 0.442 18 V N 0.363 120.346 119.914 0.115 0.000 2.453 18 V HA -0.199 3.925 4.120 0.007 0.000 0.247 18 V C 1.839 178.100 176.094 0.279 0.000 1.048 18 V CA 1.337 63.746 62.300 0.182 0.000 1.049 18 V CB -0.526 31.400 31.823 0.171 0.000 0.672 18 V HN 0.190 nan 8.190 nan 0.000 0.457 19 F N 0.383 120.391 119.950 0.096 0.000 2.102 19 F HA -0.187 4.344 4.527 0.006 0.000 0.298 19 F C 2.370 178.214 175.800 0.073 0.000 1.105 19 F CA 1.764 59.821 58.000 0.094 0.000 1.239 19 F CB -0.232 38.813 39.000 0.076 0.000 0.991 19 F HN 0.031 nan 8.300 nan 0.000 0.474 20 M N 0.276 119.883 119.600 0.012 0.000 2.099 20 M HA -0.197 4.287 4.480 0.007 0.000 0.262 20 M C 2.280 178.486 176.300 -0.156 0.000 1.067 20 M CA 1.586 56.813 55.300 -0.122 0.000 1.124 20 M CB -1.438 31.147 32.600 -0.025 0.000 1.353 20 M HN 0.160 nan 8.290 nan 0.000 0.410 21 K N -0.088 120.234 120.400 -0.130 0.000 2.074 21 K HA -0.204 4.120 4.320 0.007 0.000 0.209 21 K C 0.793 177.127 176.600 -0.443 0.000 1.048 21 K CA 1.611 57.730 56.287 -0.279 0.000 0.926 21 K CB -0.111 32.199 32.500 -0.317 0.000 0.713 21 K HN 0.264 nan 8.250 nan 0.000 0.444 22 Y N 1.095 121.326 120.300 -0.114 0.000 2.676 22 Y HA 0.137 4.691 4.550 0.006 0.000 0.331 22 Y C 0.264 176.061 175.900 -0.172 0.000 1.128 22 Y CA 0.030 58.060 58.100 -0.117 0.000 1.360 22 Y CB -0.537 37.875 38.460 -0.080 0.000 1.176 22 Y HN 0.246 nan 8.280 nan 0.000 0.518 23 N N 0.731 119.340 118.700 -0.152 0.000 2.741 23 N HA -0.298 4.446 4.740 0.007 0.000 0.250 23 N C -0.277 175.059 175.510 -0.291 0.000 1.115 23 N CA 0.652 53.596 53.050 -0.177 0.000 0.724 23 N CB -0.850 37.576 38.487 -0.101 0.000 1.090 23 N HN 0.344 nan 8.380 nan 0.000 0.558 24 S N -0.629 114.732 115.700 -0.566 0.000 3.641 24 S HA -0.203 4.271 4.470 0.007 0.000 0.346 24 S C -0.529 173.765 174.600 -0.509 0.000 1.074 24 S CA 1.112 58.597 58.200 -1.192 0.000 1.026 24 S CB -0.839 61.828 63.200 -0.888 0.000 0.908 24 S HN 0.623 nan 8.310 nan 0.000 0.479 25 D N 0.639 120.909 120.400 -0.216 0.000 2.427 25 D HA 0.388 5.032 4.640 0.007 0.000 0.226 25 D C 1.154 177.493 176.300 0.065 0.000 1.076 25 D CA -0.488 53.497 54.000 -0.025 0.000 0.849 25 D CB 0.568 41.359 40.800 -0.013 0.000 1.052 25 D HN 0.238 nan 8.370 nan 0.000 0.515 26 L N 3.318 124.627 121.223 0.144 0.000 2.017 26 L HA -0.216 4.128 4.340 0.007 0.000 0.208 26 L C 1.735 178.615 176.870 0.017 0.000 1.073 26 L CA 1.092 56.011 54.840 0.132 0.000 0.745 26 L CB -0.352 41.785 42.059 0.130 0.000 0.894 26 L HN 0.370 nan 8.230 nan 0.000 0.432 27 N N 0.053 118.752 118.700 -0.002 0.000 2.104 27 N HA -0.206 4.538 4.740 0.007 0.000 0.190 27 N C 1.770 177.228 175.510 -0.087 0.000 1.024 27 N CA 1.178 54.197 53.050 -0.050 0.000 0.853 27 N CB -0.062 38.406 38.487 -0.033 0.000 1.008 27 N HN 0.173 nan 8.380 nan 0.000 0.424 28 I N 0.954 121.482 120.570 -0.070 0.000 2.179 28 I HA -0.189 3.985 4.170 0.007 0.000 0.242 28 I C 1.998 177.973 176.117 -0.237 0.000 1.088 28 I CA 1.215 62.448 61.300 -0.111 0.000 1.357 28 I CB -0.905 37.072 38.000 -0.038 0.000 1.051 28 I HN 0.192 nan 8.210 nan 0.000 0.409 29 I N 0.260 120.690 120.570 -0.233 0.000 2.202 29 I HA -0.268 3.906 4.170 0.007 0.000 0.242 29 I C 2.752 178.738 176.117 -0.218 0.000 1.091 29 I CA 1.080 62.198 61.300 -0.303 0.000 1.368 29 I CB -0.465 37.451 38.000 -0.140 0.000 1.058 29 I HN 0.170 nan 8.210 nan 0.000 0.410 30 R N 0.347 120.739 120.500 -0.181 0.000 2.091 30 R HA -0.148 4.196 4.340 0.007 0.000 0.238 30 R C 2.349 178.409 176.300 -0.399 0.000 1.136 30 R CA 2.091 58.031 56.100 -0.266 0.000 0.959 30 R CB -0.826 29.298 30.300 -0.293 0.000 0.856 30 R HN 0.385 nan 8.270 nan 0.000 0.437 31 T N 0.565 114.941 114.554 -0.297 0.000 2.708 31 T HA -0.168 4.186 4.350 0.007 0.000 0.266 31 T C 1.813 176.437 174.700 -0.126 0.000 1.037 31 T CA 1.292 63.261 62.100 -0.217 0.000 1.146 31 T CB -0.196 68.585 68.868 -0.145 0.000 0.865 31 T HN 0.305 nan 8.240 nan 0.000 0.435 32 R N 0.514 120.918 120.500 -0.160 0.000 2.083 32 R HA -0.093 4.251 4.340 0.007 0.000 0.237 32 R C 2.375 178.634 176.300 -0.068 0.000 1.137 32 R CA 1.334 57.350 56.100 -0.139 0.000 0.951 32 R CB -0.558 29.581 30.300 -0.268 0.000 0.851 32 R HN 0.234 nan 8.270 nan 0.000 0.434 33 V N 0.394 120.277 119.914 -0.053 0.000 2.343 33 V HA -0.254 3.870 4.120 0.007 0.000 0.247 33 V C 2.047 178.216 176.094 0.126 0.000 1.051 33 V CA 1.988 64.307 62.300 0.031 0.000 1.036 33 V CB -0.707 31.147 31.823 0.053 0.000 0.654 33 V HN 0.501 nan 8.190 nan 0.000 0.451 34 H N -0.292 118.748 119.070 -0.050 0.000 2.421 34 H HA -0.130 4.430 4.556 0.007 0.000 0.298 34 H C 2.394 177.699 175.328 -0.038 0.000 1.087 34 H CA 1.428 57.455 56.048 -0.035 0.000 1.330 34 H CB 0.269 30.013 29.762 -0.031 0.000 1.388 34 H HN 0.556 nan 8.280 nan 0.000 0.526 35 E N 0.678 120.925 120.200 0.079 0.000 2.072 35 E HA -0.111 4.243 4.350 0.007 0.000 0.190 35 E C 2.249 178.844 176.600 -0.009 0.000 0.982 35 E CA 0.557 56.967 56.400 0.017 0.000 0.803 35 E CB 0.129 29.825 29.700 -0.007 0.000 0.755 35 E HN 0.449 nan 8.360 nan 0.000 0.453 36 I N 0.816 121.384 120.570 -0.004 0.000 2.179 36 I HA -0.270 3.904 4.170 0.007 0.000 0.242 36 I C 2.385 178.494 176.117 -0.014 0.000 1.088 36 I CA 0.868 62.161 61.300 -0.011 0.000 1.357 36 I CB -0.275 37.726 38.000 0.002 0.000 1.051 36 I HN -0.011 nan 8.210 nan 0.000 0.409 37 V N 1.272 121.184 119.914 -0.004 0.000 2.332 37 V HA -0.306 3.818 4.120 0.007 0.000 0.248 37 V C 2.188 178.263 176.094 -0.032 0.000 1.055 37 V CA 1.993 64.285 62.300 -0.014 0.000 1.038 37 V CB -0.957 30.843 31.823 -0.039 0.000 0.651 37 V HN 0.456 nan 8.190 nan 0.000 0.450 38 N N 0.385 119.060 118.700 -0.043 0.000 2.043 38 N HA -0.136 4.608 4.740 0.007 0.000 0.193 38 N C 1.761 177.199 175.510 -0.119 0.000 1.037 38 N CA 1.841 54.856 53.050 -0.060 0.000 0.851 38 N CB -0.455 38.005 38.487 -0.046 0.000 1.027 38 N HN 0.444 nan 8.380 nan 0.000 0.422 39 I N 0.948 121.416 120.570 -0.169 0.000 2.264 39 I HA -0.222 3.952 4.170 0.007 0.000 0.248 39 I C 1.950 177.744 176.117 -0.538 0.000 1.111 39 I CA 0.872 61.947 61.300 -0.375 0.000 1.382 39 I CB -0.266 37.543 38.000 -0.319 0.000 1.060 39 I HN 0.078 nan 8.210 nan 0.000 0.418 40 I N 0.731 121.190 120.570 -0.186 0.000 2.361 40 I HA -0.287 3.887 4.170 0.007 0.000 0.251 40 I C 2.213 178.439 176.117 0.181 0.000 1.133 40 I CA 1.205 62.554 61.300 0.081 0.000 1.413 40 I CB -0.517 37.584 38.000 0.168 0.000 1.073 40 I HN 0.343 nan 8.210 nan 0.000 0.424 41 N N 0.700 119.424 118.700 0.040 0.000 2.216 41 N HA -0.143 4.601 4.740 0.007 0.000 0.183 41 N C 1.664 177.206 175.510 0.053 0.000 1.017 41 N CA 1.083 54.181 53.050 0.079 0.000 0.861 41 N CB -0.059 38.441 38.487 0.021 0.000 0.986 41 N HN 0.471 nan 8.380 nan 0.000 0.428 42 E N 0.078 120.218 120.200 -0.100 0.000 2.118 42 E HA -0.154 4.200 4.350 0.007 0.000 0.195 42 E C 1.508 178.135 176.600 0.045 0.000 0.992 42 E CA 0.922 57.262 56.400 -0.100 0.000 0.804 42 E CB -0.138 29.409 29.700 -0.255 0.000 0.741 42 E HN 0.282 nan 8.360 nan 0.000 0.458 43 F N -0.418 119.571 119.950 0.065 0.000 2.163 43 F HA -0.104 4.427 4.527 0.008 0.000 0.297 43 F C 1.928 177.743 175.800 0.025 0.000 1.094 43 F CA 0.814 58.810 58.000 -0.007 0.000 1.290 43 F CB -0.949 37.976 39.000 -0.125 0.000 1.017 43 F HN 0.042 nan 8.300 nan 0.000 0.483 44 Y N -0.256 120.244 120.300 0.334 0.000 2.544 44 Y HA 0.030 4.584 4.550 0.006 0.000 0.286 44 Y C 2.391 178.332 175.900 0.070 0.000 1.141 44 Y CA 0.360 58.560 58.100 0.168 0.000 1.299 44 Y CB -0.531 37.974 38.460 0.074 0.000 1.030 44 Y HN -0.050 nan 8.280 nan 0.000 0.543 45 R N 0.472 121.085 120.500 0.188 0.000 2.139 45 R HA -0.186 4.158 4.340 0.007 0.000 0.243 45 R C 1.822 178.174 176.300 0.087 0.000 1.145 45 R CA 1.857 58.022 56.100 0.108 0.000 0.976 45 R CB -0.247 30.103 30.300 0.084 0.000 0.866 45 R HN 0.318 nan 8.270 nan 0.000 0.449 46 S N -0.377 115.383 115.700 0.099 0.000 2.555 46 S HA -0.012 4.462 4.470 0.007 0.000 0.230 46 S C 1.073 175.707 174.600 0.056 0.000 0.978 46 S CA 0.390 58.637 58.200 0.078 0.000 0.934 46 S CB 0.244 63.500 63.200 0.095 0.000 0.766 46 S HN 0.199 nan 8.310 nan 0.000 0.533 47 L N 0.891 122.140 121.223 0.044 0.000 2.906 47 L HA 0.421 4.765 4.340 0.007 0.000 0.255 47 L C -0.080 176.831 176.870 0.068 0.000 1.166 47 L CA 0.008 54.867 54.840 0.032 0.000 0.977 47 L CB -0.844 41.133 42.059 -0.137 0.000 1.313 47 L HN 0.041 nan 8.230 nan 0.000 0.549 48 N N -0.212 118.515 118.700 0.044 0.000 2.741 48 N HA -0.217 4.527 4.740 0.007 0.000 0.250 48 N C -0.230 175.243 175.510 -0.061 0.000 1.115 48 N CA 0.794 53.844 53.050 0.001 0.000 0.724 48 N CB -1.625 36.870 38.487 0.014 0.000 1.090 48 N HN 0.290 nan 8.380 nan 0.000 0.558 49 I N 0.424 120.978 120.570 -0.027 0.000 2.336 49 I HA 0.228 4.402 4.170 0.007 0.000 0.292 49 I C 0.789 176.857 176.117 -0.082 0.000 0.991 49 I CA -0.666 60.583 61.300 -0.085 0.000 1.227 49 I CB 1.374 39.324 38.000 -0.083 0.000 1.366 49 I HN -0.043 nan 8.210 nan 0.000 0.466 50 R N 6.427 126.831 120.500 -0.159 0.000 2.338 50 R HA 0.536 4.880 4.340 0.007 0.000 0.317 50 R C -1.537 174.759 176.300 -0.006 0.000 0.968 50 R CA -0.502 55.568 56.100 -0.051 0.000 0.849 50 R CB 1.640 31.936 30.300 -0.007 0.000 1.128 50 R HN 0.388 nan 8.270 nan 0.000 0.448 51 V N 3.299 123.209 119.914 -0.007 0.000 2.394 51 V HA 0.368 4.492 4.120 0.007 0.000 0.282 51 V C -0.137 175.961 176.094 0.007 0.000 1.031 51 V CA -0.484 61.803 62.300 -0.022 0.000 0.881 51 V CB 1.713 33.503 31.823 -0.056 0.000 0.982 51 V HN 0.765 nan 8.190 nan 0.000 0.451 52 S N 4.581 120.291 115.700 0.017 0.000 2.500 52 S HA 0.581 5.055 4.470 0.007 0.000 0.301 52 S C -0.636 173.957 174.600 -0.011 0.000 1.092 52 S CA -0.520 57.684 58.200 0.006 0.000 1.030 52 S CB 1.771 64.990 63.200 0.031 0.000 1.031 52 S HN 0.592 nan 8.310 nan 0.000 0.483 53 L N 3.566 124.757 121.223 -0.052 0.000 2.334 53 L HA 0.308 4.652 4.340 0.007 0.000 0.286 53 L C 1.248 178.098 176.870 -0.032 0.000 1.108 53 L CA 0.569 55.375 54.840 -0.058 0.000 0.875 53 L CB -0.312 41.660 42.059 -0.145 0.000 1.246 53 L HN 0.772 nan 8.230 nan 0.000 0.439 54 T N 2.225 116.780 114.554 0.002 0.000 2.777 54 T HA -0.064 4.290 4.350 0.007 0.000 0.266 54 T C 0.152 174.855 174.700 0.005 0.000 1.040 54 T CA 1.492 63.600 62.100 0.014 0.000 1.141 54 T CB -0.108 68.789 68.868 0.048 0.000 0.868 54 T HN 0.716 nan 8.240 nan 0.000 0.444 55 D N -1.277 119.123 120.400 0.001 0.000 2.663 55 D HA 0.445 5.089 4.640 0.007 0.000 0.233 55 D C -2.185 174.125 176.300 0.017 0.000 1.240 55 D CA -0.702 53.302 54.000 0.007 0.000 0.774 55 D CB 1.201 41.992 40.800 -0.015 0.000 1.443 55 D HN -0.005 nan 8.370 nan 0.000 0.441 56 L N 1.984 123.228 121.223 0.036 0.000 2.376 56 L HA 0.644 4.988 4.340 0.007 0.000 0.275 56 L C -1.329 175.552 176.870 0.017 0.000 0.987 56 L CA -0.265 54.594 54.840 0.032 0.000 0.828 56 L CB 1.677 43.779 42.059 0.071 0.000 1.249 56 L HN 0.303 nan 8.230 nan 0.000 0.409 57 E N 5.868 126.056 120.200 -0.021 0.000 2.166 57 E HA 0.498 4.852 4.350 0.007 0.000 0.275 57 E C -1.001 175.514 176.600 -0.142 0.000 0.941 57 E CA -0.233 56.145 56.400 -0.037 0.000 0.784 57 E CB 2.433 32.123 29.700 -0.017 0.000 1.115 57 E HN 0.628 nan 8.360 nan 0.000 0.399 58 I N 2.523 123.054 120.570 -0.064 0.000 2.411 58 I HA 0.187 4.361 4.170 0.007 0.000 0.284 58 I C -0.534 175.591 176.117 0.013 0.000 1.012 58 I CA -0.817 60.435 61.300 -0.079 0.000 1.119 58 I CB 1.229 39.209 38.000 -0.033 0.000 1.261 58 I HN 0.296 nan 8.210 nan 0.000 0.448 59 W N 5.938 127.177 121.300 -0.103 0.000 2.290 59 W HA 0.205 4.869 4.660 0.007 0.000 0.408 59 W C 1.199 177.524 176.519 -0.325 0.000 0.966 59 W CA -0.524 56.741 57.345 -0.134 0.000 1.579 59 W CB -0.189 29.216 29.460 -0.091 0.000 1.662 59 W HN 0.531 nan 8.180 nan 0.000 0.341 60 S N 0.918 116.438 115.700 -0.301 0.000 2.388 60 S HA -0.049 4.425 4.470 0.007 0.000 0.223 60 S C 2.084 176.509 174.600 -0.293 0.000 1.034 60 S CA 1.205 58.936 58.200 -0.782 0.000 0.963 60 S CB -0.152 62.562 63.200 -0.810 0.000 0.827 60 S HN 0.536 nan 8.310 nan 0.000 0.481 61 G N 1.671 110.377 108.800 -0.158 0.000 2.547 61 G HA2 0.100 4.064 3.960 0.007 0.000 0.214 61 G HA3 0.100 4.064 3.960 0.007 0.000 0.214 61 G C 0.354 175.150 174.900 -0.175 0.000 1.254 61 G CA 0.549 45.575 45.100 -0.123 0.000 0.817 61 G HN 0.604 nan 8.290 nan 0.000 0.551 62 Q N -0.583 119.021 119.800 -0.326 0.000 2.534 62 Q HA 0.395 4.739 4.340 0.007 0.000 0.290 62 Q C -2.067 173.516 176.000 -0.695 0.000 0.991 62 Q CA -1.017 54.529 55.803 -0.428 0.000 0.783 62 Q CB 1.546 29.987 28.738 -0.494 0.000 1.470 62 Q HN 0.113 nan 8.270 nan 0.000 0.406 63 D N 0.829 120.895 120.400 -0.556 0.000 2.341 63 D HA 0.152 4.796 4.640 0.007 0.000 0.245 63 D C -0.283 175.251 176.300 -1.278 0.000 1.106 63 D CA 0.044 53.592 54.000 -0.753 0.000 0.905 63 D CB 0.525 41.212 40.800 -0.189 0.000 1.202 63 D HN 0.462 nan 8.370 nan 0.000 0.426 64 F N 0.518 119.305 119.950 -1.938 0.000 2.693 64 F HA 0.224 4.755 4.527 0.006 0.000 0.303 64 F C 0.753 176.149 175.800 -0.673 0.000 1.097 64 F CA -0.218 57.105 58.000 -1.130 0.000 1.330 64 F CB -0.014 38.365 39.000 -1.034 0.000 1.067 64 F HN 0.246 nan 8.300 nan 0.000 0.565 65 I N -4.200 116.119 120.570 -0.418 0.000 2.913 65 I HA 0.465 4.639 4.170 0.007 0.000 0.302 65 I C -0.572 175.526 176.117 -0.032 0.000 1.246 65 I CA -0.860 60.404 61.300 -0.060 0.000 1.010 65 I CB 1.908 39.995 38.000 0.145 0.000 1.259 65 I HN -0.421 nan 8.210 nan 0.000 0.434 66 T N 6.128 120.697 114.554 0.024 0.000 2.727 66 T HA 0.404 4.758 4.350 0.007 0.000 0.295 66 T C 0.291 175.036 174.700 0.075 0.000 0.915 66 T CA -0.203 61.912 62.100 0.024 0.000 1.066 66 T CB -0.050 68.833 68.868 0.024 0.000 0.891 66 T HN 0.259 nan 8.240 nan 0.000 0.516 67 I N 4.404 125.020 120.570 0.077 0.000 2.517 67 I HA 0.163 4.337 4.170 0.007 0.000 0.285 67 I C 0.749 176.924 176.117 0.097 0.000 1.106 67 I CA 0.147 61.512 61.300 0.109 0.000 1.402 67 I CB -0.198 37.850 38.000 0.081 0.000 1.399 67 I HN 0.622 nan 8.210 nan 0.000 0.535 68 Q N 3.246 123.138 119.800 0.154 0.000 2.445 68 Q HA 0.367 4.711 4.340 0.007 0.000 0.281 68 Q C 0.947 177.084 176.000 0.228 0.000 1.101 68 Q CA -0.671 55.217 55.803 0.141 0.000 0.833 68 Q CB 1.995 30.804 28.738 0.120 0.000 1.416 68 Q HN 0.692 nan 8.270 nan 0.000 0.451 69 S N -0.629 115.173 115.700 0.170 0.000 2.406 69 S HA -0.068 4.406 4.470 0.007 0.000 0.228 69 S C 1.234 176.027 174.600 0.322 0.000 1.020 69 S CA 0.361 58.694 58.200 0.221 0.000 0.965 69 S CB -0.009 63.254 63.200 0.105 0.000 0.798 69 S HN 0.440 nan 8.310 nan 0.000 0.488 70 S N 2.620 118.425 115.700 0.175 0.000 2.503 70 S HA 0.201 4.675 4.470 0.007 0.000 0.317 70 S C 1.337 175.942 174.600 0.010 0.000 1.162 70 S CA -0.011 58.239 58.200 0.083 0.000 1.124 70 S CB -0.445 62.785 63.200 0.051 0.000 1.207 70 S HN 0.560 nan 8.310 nan 0.000 0.538 71 S N 3.783 119.376 115.700 -0.178 0.000 2.420 71 S HA -0.185 4.289 4.470 0.007 0.000 0.237 71 S C 2.066 176.448 174.600 -0.362 0.000 1.023 71 S CA 1.436 59.234 58.200 -0.670 0.000 0.991 71 S CB -0.750 61.805 63.200 -1.075 0.000 0.792 71 S HN 0.908 nan 8.310 nan 0.000 0.488 72 S N 2.967 118.550 115.700 -0.195 0.000 2.387 72 S HA -0.064 4.410 4.470 0.007 0.000 0.226 72 S C 1.613 176.184 174.600 -0.049 0.000 1.026 72 S CA 0.984 59.108 58.200 -0.128 0.000 0.972 72 S CB -0.713 62.440 63.200 -0.079 0.000 0.814 72 S HN 0.510 nan 8.310 nan 0.000 0.477 73 N N 1.860 120.554 118.700 -0.010 0.000 2.142 73 N HA -0.005 4.739 4.740 0.007 0.000 0.186 73 N C 1.777 177.331 175.510 0.074 0.000 1.023 73 N CA 1.827 54.904 53.050 0.045 0.000 0.852 73 N CB -1.231 37.288 38.487 0.055 0.000 0.998 73 N HN 0.442 nan 8.380 nan 0.000 0.424 74 T N 1.169 115.759 114.554 0.061 0.000 2.720 74 T HA -0.104 4.250 4.350 0.007 0.000 0.268 74 T C 1.856 176.638 174.700 0.137 0.000 1.037 74 T CA 0.741 62.910 62.100 0.115 0.000 1.144 74 T CB -0.378 68.578 68.868 0.145 0.000 0.864 74 T HN 0.095 nan 8.240 nan 0.000 0.444 75 L N 1.674 122.920 121.223 0.038 0.000 2.046 75 L HA -0.010 4.334 4.340 0.007 0.000 0.208 75 L C 2.174 179.163 176.870 0.198 0.000 1.077 75 L CA 1.719 56.595 54.840 0.060 0.000 0.747 75 L CB -0.761 41.185 42.059 -0.189 0.000 0.896 75 L HN 0.274 nan 8.230 nan 0.000 0.432 76 N N -1.326 117.477 118.700 0.172 0.000 2.084 76 N HA -0.205 4.539 4.740 0.007 0.000 0.190 76 N C 1.741 177.394 175.510 0.238 0.000 1.030 76 N CA 1.570 54.763 53.050 0.239 0.000 0.849 76 N CB 0.057 38.645 38.487 0.169 0.000 1.012 76 N HN 0.411 nan 8.380 nan 0.000 0.423 77 S N 0.302 116.137 115.700 0.225 0.000 2.368 77 S HA -0.133 4.341 4.470 0.007 0.000 0.225 77 S C 1.580 176.396 174.600 0.360 0.000 1.030 77 S CA 0.885 59.236 58.200 0.251 0.000 0.999 77 S CB -0.495 62.836 63.200 0.219 0.000 0.844 77 S HN 0.409 nan 8.310 nan 0.000 0.459 78 F N 2.608 122.699 119.950 0.236 0.000 2.234 78 F HA 0.105 4.635 4.527 0.006 0.000 0.299 78 F C 2.209 178.224 175.800 0.358 0.000 1.087 78 F CA 0.782 58.966 58.000 0.307 0.000 1.340 78 F CB -1.019 38.112 39.000 0.218 0.000 1.031 78 F HN 0.190 nan 8.300 nan 0.000 0.500 79 G N -0.054 108.902 108.800 0.259 0.000 2.453 79 G HA2 -0.293 3.671 3.960 0.007 0.000 0.215 79 G HA3 -0.293 3.671 3.960 0.007 0.000 0.215 79 G C 1.654 176.604 174.900 0.084 0.000 1.201 79 G CA 0.796 45.994 45.100 0.163 0.000 0.784 79 G HN 0.363 nan 8.290 nan 0.000 0.545 80 E N -0.174 120.110 120.200 0.140 0.000 2.085 80 E HA -0.198 4.156 4.350 0.007 0.000 0.194 80 E C 2.133 178.801 176.600 0.112 0.000 0.994 80 E CA 1.374 57.839 56.400 0.108 0.000 0.801 80 E CB -0.367 29.413 29.700 0.132 0.000 0.743 80 E HN 0.589 nan 8.360 nan 0.000 0.453 81 W N 2.091 123.394 121.300 0.005 0.000 2.358 81 W HA -0.165 4.498 4.660 0.006 0.000 0.303 81 W C 2.436 178.916 176.519 -0.065 0.000 1.208 81 W CA 2.014 59.367 57.345 0.012 0.000 1.274 81 W CB -0.298 29.238 29.460 0.127 0.000 1.138 81 W HN -0.026 nan 8.180 nan 0.000 0.515 82 R N 1.024 121.467 120.500 -0.095 0.000 2.105 82 R HA -0.217 4.127 4.340 0.007 0.000 0.239 82 R C 2.032 178.203 176.300 -0.216 0.000 1.135 82 R CA 2.171 58.121 56.100 -0.250 0.000 0.967 82 R CB -0.815 29.360 30.300 -0.209 0.000 0.861 82 R HN 0.443 nan 8.270 nan 0.000 0.442 83 E N -0.009 120.103 120.200 -0.146 0.000 2.046 83 E HA -0.173 4.181 4.350 0.007 0.000 0.190 83 E C 2.131 178.638 176.600 -0.155 0.000 0.982 83 E CA 0.665 56.993 56.400 -0.121 0.000 0.800 83 E CB -0.055 29.601 29.700 -0.074 0.000 0.756 83 E HN 0.196 nan 8.360 nan 0.000 0.449 84 R N -0.139 120.256 120.500 -0.176 0.000 2.153 84 R HA -0.033 4.311 4.340 0.007 0.000 0.218 84 R C 1.690 177.818 176.300 -0.286 0.000 1.072 84 R CA 0.948 56.941 56.100 -0.178 0.000 0.990 84 R CB 0.434 30.671 30.300 -0.104 0.000 0.889 84 R HN 0.134 nan 8.270 nan 0.000 0.452 85 V N -0.490 119.106 119.914 -0.529 0.000 2.948 85 V HA -0.044 4.080 4.120 0.007 0.000 0.234 85 V C 1.685 177.419 176.094 -0.600 0.000 1.205 85 V CA 0.149 62.059 62.300 -0.651 0.000 1.234 85 V CB -0.232 30.939 31.823 -1.087 0.000 1.020 85 V HN 0.116 nan 8.190 nan 0.000 0.491 86 L N 0.082 120.839 121.223 -0.776 0.000 2.027 86 L HA -0.020 4.324 4.340 0.007 0.000 0.206 86 L C 2.198 179.021 176.870 -0.079 0.000 1.074 86 L CA 1.800 56.361 54.840 -0.464 0.000 0.745 86 L CB -0.641 41.128 42.059 -0.484 0.000 0.898 86 L HN 0.278 nan 8.230 nan 0.000 0.433 87 L N -0.594 120.628 121.223 -0.002 0.000 2.127 87 L HA -0.223 4.120 4.340 0.007 0.000 0.211 87 L C 2.584 179.446 176.870 -0.014 0.000 1.089 87 L CA 2.338 57.210 54.840 0.054 0.000 0.757 87 L CB -0.929 41.084 42.059 -0.077 0.000 0.899 87 L HN 0.623 nan 8.230 nan 0.000 0.434 88 T N -3.568 110.942 114.554 -0.074 0.000 3.035 88 T HA -0.024 4.330 4.350 0.007 0.000 0.268 88 T C 1.519 176.191 174.700 -0.048 0.000 1.109 88 T CA 0.214 62.272 62.100 -0.070 0.000 1.119 88 T CB -0.044 68.766 68.868 -0.096 0.000 0.900 88 T HN 0.105 nan 8.240 nan 0.000 0.503 89 R N 1.311 121.787 120.500 -0.039 0.000 2.544 89 R HA 0.469 4.813 4.340 0.007 0.000 0.205 89 R C 0.372 176.686 176.300 0.022 0.000 1.324 89 R CA -0.960 55.126 56.100 -0.024 0.000 1.008 89 R CB -0.492 29.777 30.300 -0.052 0.000 2.138 89 R HN 0.278 nan 8.270 nan 0.000 0.514 90 K N 2.383 122.796 120.400 0.023 0.000 2.530 90 K HA -0.119 4.205 4.320 0.007 0.000 0.280 90 K C 0.341 177.026 176.600 0.142 0.000 1.004 90 K CA 0.373 56.690 56.287 0.050 0.000 1.071 90 K CB 0.402 32.917 32.500 0.025 0.000 0.876 90 K HN 0.231 nan 8.250 nan 0.000 0.487 91 R N 4.395 124.952 120.500 0.094 0.000 2.538 91 R HA -0.053 4.291 4.340 0.007 0.000 0.282 91 R C -0.585 175.810 176.300 0.158 0.000 1.009 91 R CA 0.577 56.726 56.100 0.082 0.000 1.063 91 R CB 0.130 30.442 30.300 0.020 0.000 0.945 91 R HN 0.830 nan 8.270 nan 0.000 0.414 92 H N 1.392 120.456 119.070 -0.011 0.000 3.064 92 H HA 0.192 4.752 4.556 0.007 0.000 0.352 92 H C -1.075 174.258 175.328 0.007 0.000 1.260 92 H CA -0.884 55.165 56.048 0.002 0.000 1.160 92 H CB 1.193 30.959 29.762 0.006 0.000 1.879 92 H HN 0.465 nan 8.280 nan 0.000 0.544 93 D N 0.204 120.611 120.400 0.012 0.000 2.324 93 D HA 0.013 4.657 4.640 0.007 0.000 0.212 93 D C 0.275 176.589 176.300 0.024 0.000 0.984 93 D CA 0.670 54.655 54.000 -0.024 0.000 0.885 93 D CB 0.887 41.707 40.800 0.034 0.000 0.996 93 D HN 0.516 nan 8.370 nan 0.000 0.505 94 N N -0.216 118.563 118.700 0.133 0.000 2.396 94 N HA 0.497 5.241 4.740 0.007 0.000 0.275 94 N C -1.954 173.704 175.510 0.246 0.000 1.218 94 N CA -0.385 52.761 53.050 0.160 0.000 0.812 94 N CB 2.671 41.220 38.487 0.104 0.000 1.592 94 N HN -0.085 nan 8.380 nan 0.000 0.480 95 A N 1.981 124.953 122.820 0.254 0.000 2.398 95 A HA 0.542 4.866 4.320 0.007 0.000 0.301 95 A C -1.299 176.538 177.584 0.422 0.000 1.041 95 A CA -0.595 51.625 52.037 0.304 0.000 0.711 95 A CB 1.583 20.751 19.000 0.280 0.000 1.240 95 A HN 0.532 nan 8.150 nan 0.000 0.420 96 Q N 1.057 121.052 119.800 0.324 0.000 2.337 96 Q HA 0.489 4.833 4.340 0.007 0.000 0.266 96 Q C -1.368 174.619 176.000 -0.022 0.000 1.023 96 Q CA -0.786 55.139 55.803 0.203 0.000 0.829 96 Q CB 2.502 31.305 28.738 0.108 0.000 1.306 96 Q HN 0.698 nan 8.270 nan 0.000 0.449 97 L N 2.814 123.832 121.223 -0.342 0.000 2.307 97 L HA 0.462 4.806 4.340 0.007 0.000 0.282 97 L C -1.286 175.422 176.870 -0.270 0.000 1.051 97 L CA -0.571 53.894 54.840 -0.625 0.000 0.804 97 L CB 0.993 42.393 42.059 -1.098 0.000 1.197 97 L HN 0.509 nan 8.230 nan 0.000 0.431 98 L N 4.795 125.878 121.223 -0.233 0.000 2.353 98 L HA 0.572 4.916 4.340 0.007 0.000 0.270 98 L C -0.354 176.458 176.870 -0.098 0.000 1.003 98 L CA 0.291 55.068 54.840 -0.105 0.000 0.862 98 L CB 1.218 43.234 42.059 -0.072 0.000 1.221 98 L HN 0.791 nan 8.230 nan 0.000 0.430 99 T N 2.653 117.174 114.554 -0.055 0.000 2.942 99 T HA 0.779 5.133 4.350 0.007 0.000 0.289 99 T C 0.238 174.893 174.700 -0.074 0.000 1.044 99 T CA 0.086 62.148 62.100 -0.064 0.000 1.023 99 T CB 1.755 70.583 68.868 -0.067 0.000 1.123 99 T HN 0.644 nan 8.240 nan 0.000 0.512 100 A N 3.405 126.170 122.820 -0.092 0.000 2.631 100 A HA 0.468 4.792 4.320 0.007 0.000 0.294 100 A C 0.325 177.805 177.584 -0.174 0.000 1.156 100 A CA -0.452 51.523 52.037 -0.103 0.000 0.963 100 A CB -0.457 18.508 19.000 -0.058 0.000 1.202 100 A HN 0.780 nan 8.150 nan 0.000 0.523 101 I N -0.002 120.393 120.570 -0.292 0.000 2.612 101 I HA 0.243 4.417 4.170 0.007 0.000 0.295 101 I C -0.737 175.068 176.117 -0.520 0.000 1.011 101 I CA -0.820 60.266 61.300 -0.357 0.000 1.326 101 I CB 1.273 39.051 38.000 -0.371 0.000 1.427 101 I HN 0.245 nan 8.210 nan 0.000 0.537 102 N N 5.843 124.334 118.700 -0.349 0.000 2.439 102 N HA 0.313 5.057 4.740 0.007 0.000 0.249 102 N C -1.108 174.270 175.510 -0.219 0.000 1.003 102 N CA -0.315 52.577 53.050 -0.264 0.000 0.942 102 N CB 0.538 38.955 38.487 -0.116 0.000 1.115 102 N HN 0.246 nan 8.380 nan 0.000 0.505 103 F N 0.864 120.806 119.950 -0.013 0.000 2.440 103 F HA 0.143 4.675 4.527 0.007 0.000 0.323 103 F C 1.423 177.214 175.800 -0.015 0.000 1.192 103 F CA -0.891 57.100 58.000 -0.015 0.000 1.252 103 F CB 0.437 39.423 39.000 -0.022 0.000 1.214 103 F HN 0.405 nan 8.300 nan 0.000 0.578 104 E N -0.174 120.153 120.200 0.213 0.000 2.249 104 E HA 0.514 4.868 4.350 0.007 0.000 0.280 104 E C 0.456 177.101 176.600 0.074 0.000 1.016 104 E CA -0.292 56.169 56.400 0.103 0.000 0.830 104 E CB 1.239 30.984 29.700 0.074 0.000 1.081 104 E HN 0.830 nan 8.360 nan 0.000 0.395 105 G N 2.654 111.483 108.800 0.048 0.000 2.134 105 G HA2 -0.308 3.656 3.960 0.007 0.000 0.209 105 G HA3 -0.308 3.656 3.960 0.007 0.000 0.209 105 G C 0.283 175.197 174.900 0.022 0.000 0.993 105 G CA -0.132 44.985 45.100 0.027 0.000 0.669 105 G HN 0.552 nan 8.290 nan 0.000 0.519 106 K N -1.513 118.906 120.400 0.032 0.000 3.281 106 K HA -0.167 4.157 4.320 0.007 0.000 0.295 106 K C 0.761 177.368 176.600 0.012 0.000 1.233 106 K CA 1.260 57.557 56.287 0.017 0.000 0.866 106 K CB -1.448 31.050 32.500 -0.003 0.000 1.265 106 K HN 0.617 nan 8.250 nan 0.000 0.482 107 I N 1.528 122.127 120.570 0.049 0.000 2.496 107 I HA 0.059 4.233 4.170 0.007 0.000 0.285 107 I C 1.645 177.827 176.117 0.108 0.000 1.080 107 I CA 0.178 61.497 61.300 0.031 0.000 1.404 107 I CB 0.301 38.290 38.000 -0.019 0.000 1.403 107 I HN 0.221 nan 8.210 nan 0.000 0.539 108 I N 2.174 122.745 120.570 0.002 0.000 4.147 108 I HA 0.629 4.803 4.170 0.007 0.000 0.329 108 I C 0.438 176.563 176.117 0.014 0.000 1.424 108 I CA -0.180 61.112 61.300 -0.014 0.000 1.127 108 I CB 0.827 38.615 38.000 -0.354 0.000 1.128 108 I HN 0.546 nan 8.210 nan 0.000 0.417 109 G N 1.223 110.019 108.800 -0.008 0.000 2.411 109 G HA2 0.458 4.422 3.960 0.007 0.000 0.295 109 G HA3 0.458 4.422 3.960 0.007 0.000 0.295 109 G C -2.114 172.740 174.900 -0.076 0.000 1.542 109 G CA -0.765 44.324 45.100 -0.019 0.000 0.814 109 G HN 0.152 nan 8.290 nan 0.000 0.557 110 K N -0.349 120.003 120.400 -0.080 0.000 2.569 110 K HA 0.720 5.044 4.320 0.007 0.000 0.259 110 K C -0.972 175.570 176.600 -0.097 0.000 0.932 110 K CA -0.290 55.930 56.287 -0.112 0.000 0.833 110 K CB 2.076 34.421 32.500 -0.258 0.000 1.340 110 K HN 1.527 nan 8.250 nan 0.000 0.429 111 A N 2.142 124.907 122.820 -0.092 0.000 2.583 111 A HA 0.662 4.986 4.320 0.007 0.000 0.289 111 A C -2.080 175.375 177.584 -0.214 0.000 1.151 111 A CA -0.664 51.310 52.037 -0.105 0.000 0.695 111 A CB 0.694 19.759 19.000 0.109 0.000 1.290 111 A HN 0.508 nan 8.150 nan 0.000 0.419 112 Y N 0.807 121.109 120.300 0.004 0.000 2.334 112 Y HA 0.494 5.047 4.550 0.006 0.000 0.328 112 Y C 1.395 177.247 175.900 -0.079 0.000 1.130 112 Y CA 0.186 58.257 58.100 -0.048 0.000 1.163 112 Y CB 1.544 39.991 38.460 -0.023 0.000 1.207 112 Y HN 0.717 nan 8.280 nan 0.000 0.471 113 T N -1.590 112.985 114.554 0.034 0.000 2.922 113 T HA 0.321 4.675 4.350 0.007 0.000 0.285 113 T C 0.425 175.076 174.700 -0.080 0.000 1.005 113 T CA -0.606 61.455 62.100 -0.064 0.000 1.061 113 T CB 0.932 69.713 68.868 -0.146 0.000 1.007 113 T HN 0.688 nan 8.240 nan 0.000 0.502 114 S N 0.802 116.381 115.700 -0.202 0.000 3.549 114 S HA -0.167 4.307 4.470 0.007 0.000 0.366 114 S C 0.912 175.431 174.600 -0.135 0.000 1.012 114 S CA 0.736 58.763 58.200 -0.288 0.000 1.141 114 S CB -2.047 61.140 63.200 -0.022 0.000 0.910 114 S HN 1.282 nan 8.310 nan 0.000 0.471 115 S N -1.633 113.997 115.700 -0.117 0.000 2.730 115 S HA 0.454 4.928 4.470 0.007 0.000 0.244 115 S C 0.195 174.818 174.600 0.037 0.000 1.022 115 S CA -0.473 57.707 58.200 -0.032 0.000 1.014 115 S CB 0.187 63.367 63.200 -0.033 0.000 0.963 115 S HN 0.415 nan 8.310 nan 0.000 0.540 116 M N 2.227 121.881 119.600 0.090 0.000 2.261 116 M HA 0.227 4.711 4.480 0.007 0.000 0.350 116 M C 0.664 177.053 176.300 0.147 0.000 1.343 116 M CA 0.313 55.702 55.300 0.147 0.000 1.003 116 M CB -1.110 31.631 32.600 0.235 0.000 1.848 116 M HN 0.606 nan 8.290 nan 0.000 0.456 117 c N 1.401 120.044 118.600 0.071 0.000 5.319 117 c HA -0.180 4.394 4.570 0.007 0.000 0.239 117 c C 0.734 174.815 174.090 -0.014 0.000 1.472 117 c CA 0.279 56.621 56.329 0.022 0.000 1.403 117 c CB -3.018 39.514 42.510 0.036 0.000 2.126 117 c HN 0.986 nan 8.230 nan 0.000 0.613 118 N N 2.117 120.809 118.700 -0.013 0.000 2.452 118 N HA 0.128 4.872 4.740 0.007 0.000 0.266 118 N C -1.058 174.416 175.510 -0.059 0.000 1.175 118 N CA -0.707 52.316 53.050 -0.046 0.000 0.945 118 N CB 1.374 39.819 38.487 -0.070 0.000 1.063 118 N HN 0.207 nan 8.380 nan 0.000 0.472 119 P HA -0.160 nan 4.420 nan 0.000 0.216 119 P C 0.961 178.219 177.300 -0.070 0.000 1.154 119 P CA 1.361 64.414 63.100 -0.078 0.000 0.865 119 P CB 0.260 31.916 31.700 -0.074 0.000 0.789 120 R N -1.752 118.701 120.500 -0.078 0.000 2.404 120 R HA 0.232 4.576 4.340 0.007 0.000 0.237 120 R C 0.929 177.170 176.300 -0.097 0.000 0.907 120 R CA 0.492 56.548 56.100 -0.073 0.000 1.063 120 R CB 0.509 30.762 30.300 -0.078 0.000 1.134 120 R HN 0.090 nan 8.270 nan 0.000 0.529 121 S N -0.937 114.676 115.700 -0.145 0.000 2.559 121 S HA 0.061 4.535 4.470 0.007 0.000 0.226 121 S C 0.529 175.187 174.600 0.097 0.000 1.030 121 S CA -0.201 57.861 58.200 -0.230 0.000 0.956 121 S CB 0.981 63.843 63.200 -0.563 0.000 0.900 121 S HN 0.003 nan 8.310 nan 0.000 0.510 122 S N 2.292 118.028 115.700 0.059 0.000 4.120 122 S HA 0.461 4.934 4.470 0.007 0.000 0.215 122 S C -0.408 174.287 174.600 0.159 0.000 1.347 122 S CA 0.011 58.269 58.200 0.097 0.000 0.889 122 S CB -0.687 62.541 63.200 0.046 0.000 1.585 122 S HN 0.191 nan 8.310 nan 0.000 0.447 123 V N 1.547 121.612 119.914 0.251 0.000 3.258 123 V HA 0.882 5.006 4.120 0.007 0.000 0.299 123 V C 0.032 176.299 176.094 0.288 0.000 1.376 123 V CA -0.249 62.235 62.300 0.307 0.000 1.063 123 V CB 2.438 34.450 31.823 0.316 0.000 1.103 123 V HN 0.636 nan 8.190 nan 0.000 0.451 124 G N 1.444 110.424 108.800 0.300 0.000 2.667 124 G HA2 0.649 4.613 3.960 0.007 0.000 0.294 124 G HA3 0.649 4.613 3.960 0.007 0.000 0.294 124 G C -1.687 173.276 174.900 0.105 0.000 1.467 124 G CA -0.374 44.818 45.100 0.153 0.000 0.852 124 G HN 1.144 nan 8.290 nan 0.000 0.521 125 I N -0.890 119.685 120.570 0.007 0.000 2.441 125 I HA 0.867 5.041 4.170 0.007 0.000 0.295 125 I C -0.946 175.185 176.117 0.022 0.000 0.994 125 I CA -1.270 60.005 61.300 -0.042 0.000 1.144 125 I CB 2.093 40.045 38.000 -0.080 0.000 1.314 125 I HN 0.216 nan 8.210 nan 0.000 0.445 126 V N 5.199 125.145 119.914 0.054 0.000 2.656 126 V HA 0.430 4.553 4.120 0.007 0.000 0.307 126 V C -0.201 175.986 176.094 0.154 0.000 1.051 126 V CA -0.727 61.637 62.300 0.106 0.000 0.893 126 V CB 1.942 33.814 31.823 0.082 0.000 0.999 126 V HN 0.809 nan 8.190 nan 0.000 0.426 127 K N 2.148 122.677 120.400 0.215 0.000 2.183 127 K HA 0.336 4.660 4.320 0.007 0.000 0.274 127 K C -0.258 176.458 176.600 0.193 0.000 1.009 127 K CA -0.526 55.861 56.287 0.167 0.000 0.888 127 K CB 1.115 33.706 32.500 0.152 0.000 1.078 127 K HN 0.735 nan 8.250 nan 0.000 0.459 128 D N 3.441 123.892 120.400 0.084 0.000 2.885 128 D HA -0.054 4.590 4.640 0.007 0.000 0.234 128 D C 1.156 177.460 176.300 0.006 0.000 1.129 128 D CA 0.030 54.056 54.000 0.044 0.000 0.991 128 D CB -0.021 40.816 40.800 0.062 0.000 1.137 128 D HN 0.589 nan 8.370 nan 0.000 0.459 129 H N -0.646 118.419 119.070 -0.008 0.000 2.561 129 H HA 0.058 4.619 4.556 0.007 0.000 0.278 129 H C -0.079 175.242 175.328 -0.012 0.000 1.014 129 H CA 0.071 56.109 56.048 -0.017 0.000 1.211 129 H CB 0.163 29.918 29.762 -0.013 0.000 1.365 129 H HN 0.153 nan 8.280 nan 0.000 0.594 130 S N 0.756 116.229 115.700 -0.379 0.000 2.537 130 S HA 0.272 4.746 4.470 0.007 0.000 0.271 130 S C -2.164 172.347 174.600 -0.148 0.000 1.148 130 S CA -1.057 57.002 58.200 -0.236 0.000 0.868 130 S CB 2.205 65.236 63.200 -0.282 0.000 1.115 130 S HN 0.043 nan 8.310 nan 0.000 0.461 131 P HA 0.125 nan 4.420 nan 0.000 0.233 131 P C 0.092 177.381 177.300 -0.018 0.000 1.167 131 P CA 0.323 63.410 63.100 -0.021 0.000 0.770 131 P CB -0.106 31.584 31.700 -0.016 0.000 0.837 132 I N 1.847 122.393 120.570 -0.040 0.000 2.379 132 I HA 0.072 4.246 4.170 0.007 0.000 0.290 132 I C 1.606 177.704 176.117 -0.032 0.000 1.063 132 I CA -0.416 60.871 61.300 -0.021 0.000 1.351 132 I CB -0.058 37.940 38.000 -0.003 0.000 1.410 132 I HN -0.147 nan 8.210 nan 0.000 0.505 133 N N 3.989 122.678 118.700 -0.017 0.000 2.091 133 N HA -0.226 4.518 4.740 0.007 0.000 0.193 133 N C 1.713 177.217 175.510 -0.010 0.000 1.021 133 N CA 1.181 54.218 53.050 -0.020 0.000 0.862 133 N CB -0.133 38.344 38.487 -0.018 0.000 1.018 133 N HN 0.567 nan 8.380 nan 0.000 0.429 134 L N 1.003 122.236 121.223 0.016 0.000 1.956 134 L HA -0.158 4.186 4.340 0.007 0.000 0.216 134 L C 1.872 178.758 176.870 0.027 0.000 1.073 134 L CA 1.590 56.467 54.840 0.062 0.000 0.762 134 L CB -1.037 41.098 42.059 0.127 0.000 0.889 134 L HN 0.041 nan 8.230 nan 0.000 0.433 135 L N -1.056 120.164 121.223 -0.005 0.000 2.187 135 L HA -0.185 4.159 4.340 0.007 0.000 0.213 135 L C 2.338 179.173 176.870 -0.058 0.000 1.100 135 L CA 1.228 56.037 54.840 -0.052 0.000 0.765 135 L CB -0.951 41.097 42.059 -0.018 0.000 0.904 135 L HN 0.190 nan 8.230 nan 0.000 0.437 136 V N -1.317 118.541 119.914 -0.093 0.000 2.599 136 V HA -0.032 4.092 4.120 0.007 0.000 0.245 136 V C 2.524 178.642 176.094 0.040 0.000 1.046 136 V CA 1.112 63.378 62.300 -0.056 0.000 1.065 136 V CB -0.634 31.123 31.823 -0.109 0.000 0.703 136 V HN 0.422 nan 8.190 nan 0.000 0.464 137 A N 0.205 123.048 122.820 0.039 0.000 1.933 137 A HA -0.140 4.184 4.320 0.007 0.000 0.218 137 A C 2.335 180.023 177.584 0.174 0.000 1.175 137 A CA 1.974 54.065 52.037 0.090 0.000 0.628 137 A CB -0.580 18.451 19.000 0.052 0.000 0.814 137 A HN 0.340 nan 8.150 nan 0.000 0.444 138 V N -0.174 119.812 119.914 0.119 0.000 2.343 138 V HA -0.224 3.900 4.120 0.007 0.000 0.247 138 V C 2.698 178.769 176.094 -0.040 0.000 1.051 138 V CA 2.416 64.690 62.300 -0.043 0.000 1.036 138 V CB -1.440 30.070 31.823 -0.521 0.000 0.654 138 V HN 0.601 nan 8.190 nan 0.000 0.451 139 T N -0.318 114.241 114.554 0.007 0.000 2.746 139 T HA -0.264 4.090 4.350 0.007 0.000 0.267 139 T C 1.856 176.620 174.700 0.106 0.000 1.039 139 T CA 2.110 64.227 62.100 0.027 0.000 1.142 139 T CB -0.301 68.632 68.868 0.108 0.000 0.866 139 T HN 0.342 nan 8.240 nan 0.000 0.444 140 M N 0.683 120.360 119.600 0.128 0.000 2.229 140 M HA 0.032 4.516 4.480 0.007 0.000 0.264 140 M C 2.408 178.837 176.300 0.215 0.000 1.063 140 M CA 1.234 56.623 55.300 0.149 0.000 1.114 140 M CB -0.206 32.467 32.600 0.122 0.000 1.387 140 M HN 0.311 nan 8.290 nan 0.000 0.420 141 A N -1.292 121.690 122.820 0.271 0.000 1.969 141 A HA -0.231 4.093 4.320 0.007 0.000 0.218 141 A C 1.770 179.570 177.584 0.360 0.000 1.169 141 A CA 1.990 54.291 52.037 0.440 0.000 0.635 141 A CB -1.033 18.221 19.000 0.424 0.000 0.810 141 A HN 0.736 nan 8.150 nan 0.000 0.445 142 H N -1.016 118.094 119.070 0.067 0.000 2.333 142 H HA -0.060 4.500 4.556 0.007 0.000 0.302 142 H C 2.073 177.368 175.328 -0.056 0.000 1.075 142 H CA 1.719 57.749 56.048 -0.031 0.000 1.348 142 H CB 0.063 29.758 29.762 -0.112 0.000 1.393 142 H HN 0.358 nan 8.280 nan 0.000 0.509 143 E N 0.302 120.654 120.200 0.254 0.000 2.077 143 E HA -0.121 4.233 4.350 0.007 0.000 0.193 143 E C 2.034 178.724 176.600 0.149 0.000 0.989 143 E CA 0.711 57.241 56.400 0.217 0.000 0.800 143 E CB -0.371 29.437 29.700 0.180 0.000 0.746 143 E HN 0.370 nan 8.360 nan 0.000 0.452 144 L N -0.208 121.106 121.223 0.152 0.000 2.201 144 L HA 0.040 4.384 4.340 0.007 0.000 0.212 144 L C 1.944 178.870 176.870 0.094 0.000 1.105 144 L CA 1.919 56.825 54.840 0.109 0.000 0.775 144 L CB -0.932 41.180 42.059 0.088 0.000 0.913 144 L HN 0.200 nan 8.230 nan 0.000 0.440 145 G N -2.107 106.771 108.800 0.131 0.000 2.408 145 G HA2 -0.252 3.712 3.960 0.007 0.000 0.217 145 G HA3 -0.252 3.712 3.960 0.007 0.000 0.217 145 G C 1.467 176.318 174.900 -0.081 0.000 1.150 145 G CA 0.524 45.647 45.100 0.038 0.000 0.776 145 G HN 0.452 nan 8.290 nan 0.000 0.542 146 H N 0.898 119.920 119.070 -0.081 0.000 2.353 146 H HA -0.034 4.525 4.556 0.006 0.000 0.300 146 H C 2.551 177.789 175.328 -0.150 0.000 1.090 146 H CA 1.314 57.281 56.048 -0.135 0.000 1.327 146 H CB -0.470 29.235 29.762 -0.095 0.000 1.383 146 H HN 0.449 nan 8.280 nan 0.000 0.508 147 N N 0.346 119.062 118.700 0.026 0.000 2.205 147 N HA -0.111 4.633 4.740 0.007 0.000 0.186 147 N C 1.068 176.391 175.510 -0.312 0.000 1.015 147 N CA 0.430 53.441 53.050 -0.065 0.000 0.862 147 N CB -0.044 38.448 38.487 0.008 0.000 0.986 147 N HN 0.196 nan 8.380 nan 0.000 0.429 148 L N -0.077 120.967 121.223 -0.298 0.000 2.645 148 L HA 0.218 4.562 4.340 0.007 0.000 0.234 148 L C 1.156 177.654 176.870 -0.620 0.000 1.165 148 L CA -0.146 54.405 54.840 -0.481 0.000 0.944 148 L CB -0.135 41.886 42.059 -0.062 0.000 1.149 148 L HN 0.235 nan 8.230 nan 0.000 0.446 149 G N -0.265 108.211 108.800 -0.540 0.000 2.159 149 G HA2 -0.306 3.658 3.960 0.007 0.000 0.256 149 G HA3 -0.306 3.658 3.960 0.007 0.000 0.256 149 G C 0.316 175.187 174.900 -0.049 0.000 0.977 149 G CA -0.170 44.780 45.100 -0.250 0.000 0.652 149 G HN 0.292 nan 8.290 nan 0.000 0.531 150 M N 0.982 120.545 119.600 -0.062 0.000 2.200 150 M HA 0.378 4.862 4.480 0.007 0.000 0.355 150 M C 0.654 176.812 176.300 -0.237 0.000 1.283 150 M CA 0.415 55.657 55.300 -0.097 0.000 1.124 150 M CB 0.647 33.203 32.600 -0.074 0.000 1.625 150 M HN 0.227 nan 8.290 nan 0.000 0.463 151 E N 0.889 120.699 120.200 -0.651 0.000 2.254 151 E HA 0.335 4.689 4.350 0.007 0.000 0.258 151 E C -0.883 175.603 176.600 -0.191 0.000 1.033 151 E CA -0.736 55.352 56.400 -0.520 0.000 0.893 151 E CB 1.076 30.295 29.700 -0.802 0.000 1.204 151 E HN 0.604 nan 8.360 nan 0.000 0.425 152 H N 0.321 119.357 119.070 -0.057 0.000 2.690 152 H HA 0.067 4.627 4.556 0.006 0.000 0.365 152 H C -0.255 175.100 175.328 0.045 0.000 1.142 152 H CA -0.512 55.552 56.048 0.026 0.000 1.417 152 H CB 0.828 30.642 29.762 0.087 0.000 1.446 152 H HN 0.319 nan 8.280 nan 0.000 0.599 153 D N 0.556 121.074 120.400 0.197 0.000 2.511 153 D HA 0.153 4.797 4.640 0.007 0.000 0.276 153 D C 0.653 177.013 176.300 0.100 0.000 1.220 153 D CA -0.434 53.649 54.000 0.139 0.000 1.077 153 D CB 0.533 41.395 40.800 0.104 0.000 1.126 153 D HN 0.640 nan 8.370 nan 0.000 0.583 154 G N -0.308 108.536 108.800 0.074 0.000 2.503 154 G HA2 0.076 4.040 3.960 0.007 0.000 0.257 154 G HA3 0.076 4.040 3.960 0.007 0.000 0.257 154 G C 0.746 175.661 174.900 0.026 0.000 1.214 154 G CA -0.364 44.766 45.100 0.051 0.000 0.839 154 G HN 0.262 nan 8.290 nan 0.000 0.559 155 K N 0.091 120.501 120.400 0.017 0.000 2.362 155 K HA -0.093 4.231 4.320 0.007 0.000 0.202 155 K C 0.223 176.820 176.600 -0.005 0.000 1.045 155 K CA 1.275 57.562 56.287 -0.001 0.000 0.936 155 K CB 0.189 32.690 32.500 0.001 0.000 0.747 155 K HN 0.498 nan 8.250 nan 0.000 0.467 156 D N -0.127 120.273 120.400 0.001 0.000 2.696 156 D HA 0.021 4.665 4.640 0.007 0.000 0.269 156 D C -0.486 175.812 176.300 -0.004 0.000 1.319 156 D CA -0.198 53.799 54.000 -0.005 0.000 0.826 156 D CB -0.096 40.702 40.800 -0.003 0.000 1.086 156 D HN 0.050 nan 8.370 nan 0.000 0.481 157 c N 1.343 119.944 118.600 0.001 0.000 2.633 157 c HA 0.221 4.795 4.570 0.007 0.000 0.415 157 c C 0.109 174.191 174.090 -0.014 0.000 1.393 157 c CA 0.045 56.377 56.329 0.005 0.000 1.700 157 c CB -1.133 41.389 42.510 0.020 0.000 2.541 157 c HN 0.258 nan 8.230 nan 0.000 0.603 158 L N 6.282 127.496 121.223 -0.015 0.000 2.427 158 L HA 0.418 4.762 4.340 0.007 0.000 0.264 158 L C 0.150 177.006 176.870 -0.025 0.000 0.989 158 L CA -0.077 54.744 54.840 -0.033 0.000 0.865 158 L CB 0.874 42.914 42.059 -0.033 0.000 1.209 158 L HN 0.620 nan 8.230 nan 0.000 0.430 159 R N 3.271 123.752 120.500 -0.032 0.000 3.268 159 R HA 0.556 4.900 4.340 0.007 0.000 0.217 159 R C 0.792 177.077 176.300 -0.024 0.000 1.568 159 R CA 0.878 56.967 56.100 -0.018 0.000 1.322 159 R CB -0.808 29.480 30.300 -0.020 0.000 1.280 159 R HN 0.827 nan 8.270 nan 0.000 0.667 160 G N 1.539 110.328 108.800 -0.019 0.000 2.527 160 G HA2 -0.362 3.602 3.960 0.007 0.000 0.262 160 G HA3 -0.362 3.602 3.960 0.007 0.000 0.262 160 G C 0.734 175.614 174.900 -0.034 0.000 1.153 160 G CA 0.162 45.250 45.100 -0.019 0.000 0.954 160 G HN 0.672 nan 8.290 nan 0.000 0.552 161 A N -0.170 122.627 122.820 -0.039 0.000 2.021 161 A HA 0.570 4.894 4.320 0.007 0.000 0.216 161 A C 1.749 179.281 177.584 -0.087 0.000 1.163 161 A CA 2.029 54.034 52.037 -0.054 0.000 0.676 161 A CB -0.448 18.525 19.000 -0.045 0.000 0.818 161 A HN 1.586 nan 8.150 nan 0.000 0.453 162 S N -0.154 115.490 115.700 -0.092 0.000 2.593 162 S HA 0.458 4.932 4.470 0.007 0.000 0.269 162 S C -0.035 174.464 174.600 -0.169 0.000 1.334 162 S CA -0.337 57.773 58.200 -0.149 0.000 1.015 162 S CB 0.584 63.716 63.200 -0.112 0.000 0.912 162 S HN 0.354 nan 8.310 nan 0.000 0.541 163 L N 1.445 122.503 121.223 -0.276 0.000 2.312 163 L HA 0.291 4.634 4.340 0.007 0.000 0.281 163 L C -0.190 176.618 176.870 -0.104 0.000 1.070 163 L CA -0.789 53.929 54.840 -0.202 0.000 0.805 163 L CB 0.597 42.475 42.059 -0.301 0.000 1.174 163 L HN 0.659 nan 8.230 nan 0.000 0.434 164 c N 3.863 122.427 118.600 -0.061 0.000 2.648 164 c HA 0.084 4.658 4.570 0.007 0.000 0.419 164 c C 2.196 176.239 174.090 -0.078 0.000 1.352 164 c CA -0.511 55.779 56.329 -0.065 0.000 1.816 164 c CB -0.511 41.993 42.510 -0.010 0.000 2.598 164 c HN 0.734 nan 8.230 nan 0.000 0.598 165 I N 2.370 122.783 120.570 -0.262 0.000 2.361 165 I HA -0.163 4.011 4.170 0.007 0.000 0.251 165 I C 1.763 177.841 176.117 -0.064 0.000 1.133 165 I CA 1.404 62.489 61.300 -0.359 0.000 1.413 165 I CB -0.209 37.182 38.000 -1.014 0.000 1.073 165 I HN 0.629 nan 8.210 nan 0.000 0.424 166 M N 1.202 120.794 119.600 -0.014 0.000 2.719 166 M HA 0.164 4.648 4.480 0.007 0.000 0.247 166 M C 0.566 176.918 176.300 0.086 0.000 1.287 166 M CA 0.244 55.576 55.300 0.053 0.000 1.004 166 M CB -1.215 31.421 32.600 0.059 0.000 1.514 166 M HN 0.103 nan 8.290 nan 0.000 0.462 167 R N 0.808 121.315 120.500 0.011 0.000 2.738 167 R HA 0.104 4.448 4.340 0.007 0.000 0.275 167 R C -1.272 174.798 176.300 -0.383 0.000 1.121 167 R CA -1.146 54.896 56.100 -0.097 0.000 1.207 167 R CB -0.083 30.180 30.300 -0.063 0.000 1.141 167 R HN -0.039 nan 8.270 nan 0.000 0.571 168 P HA 0.089 nan 4.420 nan 0.000 0.236 168 P C -0.438 176.701 177.300 -0.267 0.000 1.177 168 P CA 0.427 63.267 63.100 -0.433 0.000 0.773 168 P CB 0.611 32.244 31.700 -0.112 0.000 0.878 169 G N -0.505 108.170 108.800 -0.207 0.000 2.733 169 G HA2 0.468 4.432 3.960 0.007 0.000 0.297 169 G HA3 0.468 4.432 3.960 0.007 0.000 0.297 169 G C -2.078 172.741 174.900 -0.136 0.000 1.422 169 G CA -0.460 44.545 45.100 -0.157 0.000 0.942 169 G HN 0.037 nan 8.290 nan 0.000 0.510 170 L N 1.350 122.488 121.223 -0.142 0.000 2.281 170 L HA 0.659 5.003 4.340 0.007 0.000 0.285 170 L C 0.236 177.101 176.870 -0.009 0.000 1.074 170 L CA 0.012 54.802 54.840 -0.083 0.000 0.817 170 L CB 1.029 43.011 42.059 -0.128 0.000 1.168 170 L HN 0.379 nan 8.230 nan 0.000 0.434 171 T N 7.517 122.101 114.554 0.050 0.000 2.758 171 T HA 0.388 4.741 4.350 0.007 0.000 0.285 171 T C -2.442 172.328 174.700 0.116 0.000 0.981 171 T CA -0.921 61.210 62.100 0.051 0.000 0.965 171 T CB 1.073 69.953 68.868 0.020 0.000 0.927 171 T HN 0.505 nan 8.240 nan 0.000 0.448 172 P HA 0.161 nan 4.420 nan 0.000 0.258 172 P C 0.342 177.692 177.300 0.083 0.000 1.563 172 P CA 0.009 63.184 63.100 0.126 0.000 1.241 172 P CB -0.164 31.584 31.700 0.081 0.000 1.811 173 G N 2.400 111.244 108.800 0.074 0.000 2.695 173 G HA2 0.323 4.287 3.960 0.007 0.000 0.213 173 G HA3 0.323 4.287 3.960 0.007 0.000 0.213 173 G C 0.741 175.580 174.900 -0.100 0.000 1.406 173 G CA -0.467 44.563 45.100 -0.117 0.000 1.049 173 G HN 0.257 nan 8.290 nan 0.000 0.573 174 R N -1.730 118.641 120.500 -0.215 0.000 2.507 174 R HA 0.324 4.668 4.340 0.007 0.000 0.230 174 R C 0.283 176.511 176.300 -0.120 0.000 0.897 174 R CA 0.096 56.141 56.100 -0.093 0.000 1.006 174 R CB 0.961 31.229 30.300 -0.053 0.000 1.341 174 R HN 0.359 nan 8.270 nan 0.000 0.604 175 S N -0.102 115.401 115.700 -0.329 0.000 2.521 175 S HA 0.622 5.096 4.470 0.007 0.000 0.295 175 S C -1.741 172.567 174.600 -0.487 0.000 1.098 175 S CA -0.484 57.585 58.200 -0.219 0.000 0.999 175 S CB 0.812 63.938 63.200 -0.124 0.000 1.034 175 S HN 0.107 nan 8.310 nan 0.000 0.483 176 Y N 1.844 122.106 120.300 -0.063 0.000 2.492 176 Y HA 0.586 5.140 4.550 0.006 0.000 0.346 176 Y C -0.038 175.636 175.900 -0.377 0.000 0.997 176 Y CA -0.697 57.232 58.100 -0.284 0.000 1.025 176 Y CB 2.007 40.163 38.460 -0.506 0.000 1.263 176 Y HN 0.784 nan 8.280 nan 0.000 0.454 177 E N 0.877 120.904 120.200 -0.288 0.000 2.396 177 E HA 0.379 4.733 4.350 0.007 0.000 0.280 177 E C -1.991 174.420 176.600 -0.314 0.000 1.065 177 E CA -0.974 55.240 56.400 -0.309 0.000 0.831 177 E CB 1.141 30.807 29.700 -0.056 0.000 1.272 177 E HN 0.275 nan 8.360 nan 0.000 0.443 178 F N 2.067 121.925 119.950 -0.154 0.000 2.529 178 F HA 0.185 4.716 4.527 0.006 0.000 0.365 178 F C 1.359 177.125 175.800 -0.057 0.000 1.102 178 F CA 0.293 58.217 58.000 -0.126 0.000 1.271 178 F CB 1.056 39.958 39.000 -0.163 0.000 1.120 178 F HN 0.547 nan 8.300 nan 0.000 0.579 179 S N 1.227 117.045 115.700 0.197 0.000 2.626 179 S HA 0.123 4.597 4.470 0.007 0.000 0.257 179 S C 0.667 175.339 174.600 0.120 0.000 1.288 179 S CA -0.703 57.571 58.200 0.123 0.000 0.980 179 S CB 0.778 64.047 63.200 0.116 0.000 0.975 179 S HN 0.590 nan 8.310 nan 0.000 0.577 180 D N 0.251 120.699 120.400 0.080 0.000 2.234 180 D HA -0.028 4.616 4.640 0.007 0.000 0.205 180 D C 1.294 177.624 176.300 0.049 0.000 0.962 180 D CA 0.829 54.862 54.000 0.056 0.000 0.855 180 D CB -0.349 40.471 40.800 0.034 0.000 0.951 180 D HN 0.574 nan 8.370 nan 0.000 0.500 181 D N 0.515 120.958 120.400 0.071 0.000 2.117 181 D HA -0.065 4.579 4.640 0.007 0.000 0.198 181 D C 1.903 178.304 176.300 0.168 0.000 0.982 181 D CA 0.764 54.802 54.000 0.064 0.000 0.828 181 D CB 0.188 41.074 40.800 0.143 0.000 0.967 181 D HN 0.043 nan 8.370 nan 0.000 0.464 182 S N 0.753 116.598 115.700 0.241 0.000 2.382 182 S HA -0.087 4.387 4.470 0.007 0.000 0.228 182 S C 2.075 176.755 174.600 0.134 0.000 1.027 182 S CA 0.757 59.114 58.200 0.261 0.000 0.991 182 S CB -0.093 63.247 63.200 0.234 0.000 0.823 182 S HN 0.268 nan 8.310 nan 0.000 0.469 183 M N 1.052 120.694 119.600 0.069 0.000 2.296 183 M HA -0.032 4.452 4.480 0.007 0.000 0.265 183 M C 2.326 178.692 176.300 0.110 0.000 1.064 183 M CA 1.131 56.473 55.300 0.071 0.000 1.109 183 M CB -0.681 31.952 32.600 0.055 0.000 1.396 183 M HN 0.469 nan 8.290 nan 0.000 0.430 184 G N -0.453 108.365 108.800 0.031 0.000 2.454 184 G HA2 -0.207 3.757 3.960 0.007 0.000 0.214 184 G HA3 -0.207 3.757 3.960 0.007 0.000 0.214 184 G C 1.010 175.895 174.900 -0.024 0.000 1.217 184 G CA 0.476 45.535 45.100 -0.067 0.000 0.799 184 G HN 0.313 nan 8.290 nan 0.000 0.538 185 Y N -0.321 120.035 120.300 0.094 0.000 2.181 185 Y HA -0.235 4.318 4.550 0.005 0.000 0.284 185 Y C 2.477 178.484 175.900 0.179 0.000 1.179 185 Y CA 1.508 59.677 58.100 0.115 0.000 1.179 185 Y CB -0.730 37.782 38.460 0.086 0.000 0.973 185 Y HN 0.355 nan 8.280 nan 0.000 0.519 186 Y N 0.687 121.096 120.300 0.181 0.000 2.184 186 Y HA -0.223 4.331 4.550 0.006 0.000 0.290 186 Y C 2.563 178.580 175.900 0.194 0.000 1.129 186 Y CA 1.774 59.971 58.100 0.162 0.000 1.144 186 Y CB -0.740 37.745 38.460 0.042 0.000 0.995 186 Y HN 0.124 nan 8.280 nan 0.000 0.513 187 Q N 1.087 120.879 119.800 -0.014 0.000 2.061 187 Q HA -0.219 4.125 4.340 0.007 0.000 0.204 187 Q C 2.373 178.328 176.000 -0.075 0.000 0.984 187 Q CA 2.470 58.199 55.803 -0.122 0.000 0.846 187 Q CB -0.372 28.348 28.738 -0.029 0.000 0.902 187 Q HN 0.528 nan 8.270 nan 0.000 0.421 188 K N -0.889 119.521 120.400 0.018 0.000 1.978 188 K HA -0.206 4.118 4.320 0.007 0.000 0.214 188 K C 1.992 178.652 176.600 0.101 0.000 1.049 188 K CA 1.668 57.984 56.287 0.049 0.000 0.939 188 K CB -0.625 31.928 32.500 0.089 0.000 0.721 188 K HN 0.305 nan 8.250 nan 0.000 0.441 189 F N 1.509 121.495 119.950 0.061 0.000 2.120 189 F HA -0.248 4.281 4.527 0.004 0.000 0.300 189 F C 1.861 177.696 175.800 0.059 0.000 1.095 189 F CA 1.342 59.427 58.000 0.142 0.000 1.249 189 F CB -0.402 38.700 39.000 0.170 0.000 0.995 189 F HN 0.147 nan 8.300 nan 0.000 0.480 190 L N 1.131 122.290 121.223 -0.106 0.000 2.131 190 L HA -0.209 4.135 4.340 0.007 0.000 0.210 190 L C 1.813 178.534 176.870 -0.248 0.000 1.092 190 L CA 1.846 56.512 54.840 -0.291 0.000 0.759 190 L CB -1.097 40.703 42.059 -0.432 0.000 0.903 190 L HN 0.205 nan 8.230 nan 0.000 0.435 191 N N -1.402 117.189 118.700 -0.182 0.000 2.405 191 N HA -0.087 4.657 4.740 0.007 0.000 0.175 191 N C 1.632 177.034 175.510 -0.179 0.000 1.051 191 N CA 0.576 53.535 53.050 -0.152 0.000 0.899 191 N CB 0.158 38.579 38.487 -0.110 0.000 1.000 191 N HN 0.546 nan 8.380 nan 0.000 0.451 192 Q N -0.382 119.295 119.800 -0.205 0.000 2.049 192 Q HA -0.064 4.280 4.340 0.007 0.000 0.198 192 Q C 0.769 176.461 176.000 -0.512 0.000 0.971 192 Q CA 1.416 57.024 55.803 -0.326 0.000 0.833 192 Q CB 0.153 28.716 28.738 -0.290 0.000 0.896 192 Q HN 0.363 nan 8.270 nan 0.000 0.434 193 Y N -0.371 119.718 120.300 -0.351 0.000 2.498 193 Y HA 0.281 4.835 4.550 0.007 0.000 0.259 193 Y C -0.114 175.601 175.900 -0.308 0.000 1.086 193 Y CA -0.240 57.664 58.100 -0.327 0.000 1.287 193 Y CB 0.787 38.998 38.460 -0.415 0.000 1.146 193 Y HN -0.121 nan 8.280 nan 0.000 0.523 194 K N 1.066 121.331 120.400 -0.226 0.000 3.689 194 K HA -0.154 4.170 4.320 0.007 0.000 0.276 194 K C -2.808 173.724 176.600 -0.114 0.000 0.932 194 K CA 0.157 56.343 56.287 -0.169 0.000 0.758 194 K CB -1.437 30.995 32.500 -0.114 0.000 1.500 194 K HN 0.270 nan 8.250 nan 0.000 0.448 195 P HA -0.070 nan 4.420 nan 0.000 0.262 195 P C 0.104 177.407 177.300 0.006 0.000 1.199 195 P CA 0.419 63.499 63.100 -0.032 0.000 0.763 195 P CB 0.730 32.455 31.700 0.042 0.000 0.790 196 Q N 1.728 121.532 119.800 0.006 0.000 2.398 196 Q HA -0.024 4.320 4.340 0.007 0.000 0.204 196 Q C 1.959 177.976 176.000 0.027 0.000 0.932 196 Q CA 0.789 56.600 55.803 0.014 0.000 0.916 196 Q CB -0.182 28.556 28.738 0.001 0.000 1.024 196 Q HN 0.691 nan 8.270 nan 0.000 0.504 197 c N -0.599 118.017 118.600 0.027 0.000 2.422 197 c HA 0.040 4.614 4.570 0.007 0.000 0.286 197 c C 1.839 175.962 174.090 0.055 0.000 1.412 197 c CA -0.166 56.177 56.329 0.023 0.000 1.786 197 c CB -0.762 41.752 42.510 0.005 0.000 1.835 197 c HN 0.332 nan 8.230 nan 0.000 0.533 198 I N 0.306 120.926 120.570 0.083 0.000 3.812 198 I HA 0.249 4.423 4.170 0.007 0.000 0.320 198 I C 1.837 178.050 176.117 0.161 0.000 1.276 198 I CA 0.526 61.902 61.300 0.126 0.000 1.164 198 I CB -0.306 37.782 38.000 0.147 0.000 1.009 198 I HN 0.345 nan 8.210 nan 0.000 0.431 199 L N 0.322 121.618 121.223 0.122 0.000 2.168 199 L HA 0.048 4.392 4.340 0.007 0.000 0.203 199 L C 1.008 177.958 176.870 0.134 0.000 1.078 199 L CA 0.090 55.011 54.840 0.135 0.000 0.780 199 L CB -0.578 41.524 42.059 0.072 0.000 0.939 199 L HN 0.352 nan 8.230 nan 0.000 0.451 200 N N 1.962 120.693 118.700 0.051 0.000 2.492 200 N HA -0.056 4.688 4.740 0.007 0.000 0.262 200 N C -0.452 174.941 175.510 -0.195 0.000 1.202 200 N CA 0.003 53.025 53.050 -0.048 0.000 0.926 200 N CB 1.135 39.595 38.487 -0.045 0.000 1.078 200 N HN 0.069 nan 8.380 nan 0.000 0.454 201 K N 2.465 122.605 120.400 -0.434 0.000 2.258 201 K HA 0.282 4.606 4.320 0.007 0.000 0.284 201 K C -1.987 174.376 176.600 -0.395 0.000 1.051 201 K CA -1.255 54.505 56.287 -0.878 0.000 0.923 201 K CB 0.357 32.337 32.500 -0.867 0.000 1.046 201 K HN 0.408 nan 8.250 nan 0.000 0.474 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.031 63.100 -0.115 0.000 0.800 202 P CB 0.000 31.672 31.700 -0.046 0.000 0.726