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 2aig_1_P 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 0.000 175.512 175.510 0.004 0.000 1.280 2 N CA 0.000 53.052 53.050 0.004 0.000 0.885 2 N CB 0.000 38.491 38.487 0.007 0.000 1.341 3 L N 3.530 124.765 121.223 0.020 0.000 2.410 3 L HA 0.363 4.707 4.340 0.006 0.000 0.273 3 L C -1.755 175.133 176.870 0.030 0.000 1.144 3 L CA -1.263 53.596 54.840 0.032 0.000 0.863 3 L CB 0.652 42.767 42.059 0.094 0.000 1.140 3 L HN 0.390 nan 8.230 nan 0.000 0.463 4 P HA 0.058 nan 4.420 nan 0.000 0.276 4 P C -1.127 176.173 177.300 0.000 0.000 1.252 4 P CA -0.732 62.374 63.100 0.011 0.000 0.802 4 P CB 0.830 32.532 31.700 0.004 0.000 1.035 5 Q N 1.779 121.565 119.800 -0.024 0.000 2.281 5 Q HA 0.151 4.495 4.340 0.006 0.000 0.267 5 Q C -0.536 175.325 176.000 -0.232 0.000 1.053 5 Q CA 0.602 56.327 55.803 -0.130 0.000 0.905 5 Q CB 0.036 28.734 28.738 -0.067 0.000 1.195 5 Q HN 0.220 nan 8.270 nan 0.000 0.398 6 R N 3.271 123.541 120.500 -0.382 0.000 2.888 6 R HA 0.541 4.885 4.340 0.006 0.000 0.266 6 R C -1.117 174.798 176.300 -0.642 0.000 1.020 6 R CA -0.744 55.172 56.100 -0.306 0.000 0.963 6 R CB 1.319 31.619 30.300 0.001 0.000 1.197 6 R HN 0.634 nan 8.270 nan 0.000 0.481 7 Y N 0.177 120.506 120.300 0.049 0.000 2.421 7 Y HA 0.535 5.089 4.550 0.007 0.000 0.339 7 Y C 0.042 175.951 175.900 0.016 0.000 0.996 7 Y CA -0.690 57.426 58.100 0.026 0.000 1.046 7 Y CB 1.803 40.276 38.460 0.022 0.000 1.226 7 Y HN 0.294 nan 8.280 nan 0.000 0.445 8 I N 3.012 123.653 120.570 0.118 0.000 2.389 8 I HA 0.339 4.512 4.170 0.006 0.000 0.288 8 I C -0.640 175.518 176.117 0.069 0.000 0.999 8 I CA -0.734 60.603 61.300 0.062 0.000 1.129 8 I CB 1.653 39.636 38.000 -0.029 0.000 1.288 8 I HN 0.602 nan 8.210 nan 0.000 0.444 9 E N 6.269 126.518 120.200 0.080 0.000 2.014 9 E HA 0.313 4.666 4.350 0.006 0.000 0.275 9 E C -0.917 175.744 176.600 0.103 0.000 0.997 9 E CA -0.648 55.802 56.400 0.083 0.000 0.804 9 E CB 1.530 31.283 29.700 0.087 0.000 1.090 9 E HN 0.289 nan 8.360 nan 0.000 0.401 10 L N 3.830 125.096 121.223 0.071 0.000 2.325 10 L HA 0.363 4.707 4.340 0.006 0.000 0.279 10 L C -1.004 175.897 176.870 0.053 0.000 1.054 10 L CA -0.654 54.232 54.840 0.076 0.000 0.804 10 L CB 1.508 43.595 42.059 0.046 0.000 1.200 10 L HN 0.209 nan 8.230 nan 0.000 0.436 11 V N 5.528 125.473 119.914 0.052 0.000 2.448 11 V HA 0.532 4.656 4.120 0.006 0.000 0.295 11 V C -0.453 175.681 176.094 0.066 0.000 1.025 11 V CA -0.671 61.625 62.300 -0.006 0.000 0.859 11 V CB 1.850 33.564 31.823 -0.182 0.000 0.988 11 V HN 0.549 nan 8.190 nan 0.000 0.431 12 V N 5.418 125.359 119.914 0.046 0.000 2.513 12 V HA 0.591 4.715 4.120 0.006 0.000 0.299 12 V C -0.371 175.714 176.094 -0.016 0.000 1.035 12 V CA -0.564 61.758 62.300 0.037 0.000 0.889 12 V CB 2.155 33.989 31.823 0.018 0.000 0.988 12 V HN 0.606 nan 8.190 nan 0.000 0.440 13 V N 3.365 123.226 119.914 -0.088 0.000 2.531 13 V HA 0.790 4.914 4.120 0.006 0.000 0.301 13 V C 0.111 175.945 176.094 -0.434 0.000 1.034 13 V CA -0.599 61.507 62.300 -0.323 0.000 0.865 13 V CB 1.721 33.299 31.823 -0.409 0.000 0.995 13 V HN 0.983 nan 8.190 nan 0.000 0.424 14 A N 3.655 126.225 122.820 -0.417 0.000 2.287 14 A HA 0.746 5.070 4.320 0.006 0.000 0.317 14 A C -0.167 177.239 177.584 -0.297 0.000 1.220 14 A CA -0.648 51.228 52.037 -0.269 0.000 0.835 14 A CB 0.603 19.536 19.000 -0.112 0.000 1.180 14 A HN 0.904 nan 8.150 nan 0.000 0.500 15 D N 1.780 122.071 120.400 -0.183 0.000 2.414 15 D HA 0.104 4.748 4.640 0.006 0.000 0.251 15 D C 1.034 177.447 176.300 0.190 0.000 1.252 15 D CA -0.492 53.559 54.000 0.084 0.000 0.999 15 D CB 0.444 41.333 40.800 0.147 0.000 1.093 15 D HN 0.453 nan 8.370 nan 0.000 0.515 16 R N -0.692 119.960 120.500 0.253 0.000 2.103 16 R HA -0.129 4.215 4.340 0.006 0.000 0.242 16 R C 2.388 178.825 176.300 0.228 0.000 1.142 16 R CA 1.456 57.701 56.100 0.242 0.000 0.960 16 R CB -0.131 30.267 30.300 0.164 0.000 0.858 16 R HN 0.464 nan 8.270 nan 0.000 0.439 17 R N -0.335 120.242 120.500 0.129 0.000 2.105 17 R HA -0.124 4.220 4.340 0.006 0.000 0.239 17 R C 2.169 178.525 176.300 0.092 0.000 1.135 17 R CA 1.453 57.596 56.100 0.072 0.000 0.967 17 R CB -0.258 30.047 30.300 0.008 0.000 0.861 17 R HN 0.095 nan 8.270 nan 0.000 0.442 18 V N 0.250 120.245 119.914 0.134 0.000 2.667 18 V HA -0.181 3.943 4.120 0.006 0.000 0.252 18 V C 1.728 177.999 176.094 0.295 0.000 1.065 18 V CA 1.231 63.654 62.300 0.205 0.000 1.083 18 V CB -0.492 31.416 31.823 0.141 0.000 0.692 18 V HN 0.199 nan 8.190 nan 0.000 0.468 19 F N 0.377 120.388 119.950 0.101 0.000 2.084 19 F HA -0.148 4.382 4.527 0.006 0.000 0.296 19 F C 2.371 178.221 175.800 0.084 0.000 1.111 19 F CA 1.744 59.803 58.000 0.097 0.000 1.224 19 F CB -0.229 38.822 39.000 0.085 0.000 0.991 19 F HN 0.022 nan 8.300 nan 0.000 0.471 20 M N 0.475 120.089 119.600 0.022 0.000 2.086 20 M HA -0.209 4.275 4.480 0.006 0.000 0.261 20 M C 2.265 178.481 176.300 -0.139 0.000 1.067 20 M CA 1.620 56.855 55.300 -0.108 0.000 1.116 20 M CB -1.522 31.072 32.600 -0.009 0.000 1.348 20 M HN 0.169 nan 8.290 nan 0.000 0.407 21 K N -0.249 120.091 120.400 -0.101 0.000 2.127 21 K HA -0.198 4.126 4.320 0.006 0.000 0.208 21 K C 0.294 176.636 176.600 -0.430 0.000 1.047 21 K CA 1.484 57.623 56.287 -0.246 0.000 0.927 21 K CB -0.053 32.300 32.500 -0.245 0.000 0.716 21 K HN 0.281 nan 8.250 nan 0.000 0.450 22 Y N 0.944 121.175 120.300 -0.114 0.000 2.897 22 Y HA 0.155 4.708 4.550 0.006 0.000 0.372 22 Y C 0.069 175.860 175.900 -0.181 0.000 1.034 22 Y CA -0.523 57.505 58.100 -0.119 0.000 1.627 22 Y CB -0.130 38.281 38.460 -0.082 0.000 1.474 22 Y HN 0.180 nan 8.280 nan 0.000 0.517 23 N N 0.641 119.255 118.700 -0.145 0.000 2.696 23 N HA -0.314 4.430 4.740 0.006 0.000 0.249 23 N C 0.159 175.499 175.510 -0.283 0.000 1.090 23 N CA 1.235 54.181 53.050 -0.174 0.000 0.716 23 N CB -1.009 37.418 38.487 -0.101 0.000 1.020 23 N HN 0.354 nan 8.380 nan 0.000 0.548 24 S N -2.117 113.246 115.700 -0.562 0.000 3.561 24 S HA -0.241 4.233 4.470 0.006 0.000 0.318 24 S C -0.315 173.973 174.600 -0.519 0.000 1.181 24 S CA 0.947 58.449 58.200 -1.163 0.000 0.916 24 S CB -1.002 61.727 63.200 -0.786 0.000 0.966 24 S HN 0.661 nan 8.310 nan 0.000 0.550 25 D N 0.808 121.073 120.400 -0.225 0.000 2.280 25 D HA 0.291 4.934 4.640 0.006 0.000 0.243 25 D C 1.025 177.360 176.300 0.058 0.000 1.129 25 D CA -0.527 53.453 54.000 -0.034 0.000 0.848 25 D CB 0.770 41.559 40.800 -0.018 0.000 1.107 25 D HN 0.074 nan 8.370 nan 0.000 0.471 26 L N 4.347 125.638 121.223 0.113 0.000 2.023 26 L HA -0.099 4.245 4.340 0.006 0.000 0.205 26 L C 1.624 178.504 176.870 0.016 0.000 1.073 26 L CA 1.357 56.264 54.840 0.112 0.000 0.745 26 L CB -0.592 41.537 42.059 0.117 0.000 0.900 26 L HN 0.494 nan 8.230 nan 0.000 0.435 27 N N -0.225 118.473 118.700 -0.003 0.000 2.149 27 N HA -0.215 4.528 4.740 0.006 0.000 0.188 27 N C 1.730 177.196 175.510 -0.074 0.000 1.019 27 N CA 0.926 53.950 53.050 -0.045 0.000 0.857 27 N CB 0.083 38.553 38.487 -0.028 0.000 0.997 27 N HN 0.212 nan 8.380 nan 0.000 0.426 28 I N 1.606 122.143 120.570 -0.054 0.000 2.179 28 I HA -0.203 3.971 4.170 0.006 0.000 0.242 28 I C 2.219 178.238 176.117 -0.163 0.000 1.088 28 I CA 1.261 62.515 61.300 -0.078 0.000 1.357 28 I CB -0.913 37.074 38.000 -0.021 0.000 1.051 28 I HN 0.186 nan 8.210 nan 0.000 0.409 29 I N 0.333 120.808 120.570 -0.158 0.000 2.286 29 I HA -0.290 3.884 4.170 0.006 0.000 0.248 29 I C 2.740 178.741 176.117 -0.193 0.000 1.115 29 I CA 1.134 62.302 61.300 -0.221 0.000 1.392 29 I CB -0.395 37.549 38.000 -0.094 0.000 1.065 29 I HN 0.217 nan 8.210 nan 0.000 0.418 30 R N 0.185 120.575 120.500 -0.184 0.000 2.081 30 R HA -0.124 4.220 4.340 0.006 0.000 0.235 30 R C 2.326 178.379 176.300 -0.411 0.000 1.131 30 R CA 1.990 57.900 56.100 -0.316 0.000 0.960 30 R CB -0.706 29.390 30.300 -0.339 0.000 0.856 30 R HN 0.367 nan 8.270 nan 0.000 0.436 31 T N 0.648 115.045 114.554 -0.261 0.000 2.708 31 T HA -0.159 4.195 4.350 0.006 0.000 0.266 31 T C 1.808 176.448 174.700 -0.099 0.000 1.037 31 T CA 1.171 63.172 62.100 -0.165 0.000 1.146 31 T CB -0.191 68.614 68.868 -0.106 0.000 0.865 31 T HN 0.277 nan 8.240 nan 0.000 0.435 32 R N 0.480 120.895 120.500 -0.142 0.000 2.091 32 R HA -0.085 4.259 4.340 0.006 0.000 0.238 32 R C 2.360 178.616 176.300 -0.073 0.000 1.136 32 R CA 1.200 57.219 56.100 -0.136 0.000 0.959 32 R CB -0.491 29.643 30.300 -0.277 0.000 0.856 32 R HN 0.244 nan 8.270 nan 0.000 0.437 33 V N 0.057 119.935 119.914 -0.060 0.000 2.307 33 V HA -0.237 3.887 4.120 0.006 0.000 0.245 33 V C 2.002 178.176 176.094 0.133 0.000 1.045 33 V CA 1.906 64.223 62.300 0.027 0.000 1.024 33 V CB -0.662 31.190 31.823 0.048 0.000 0.651 33 V HN 0.491 nan 8.190 nan 0.000 0.449 34 H N -0.183 118.865 119.070 -0.036 0.000 2.421 34 H HA -0.158 4.402 4.556 0.006 0.000 0.298 34 H C 2.323 177.639 175.328 -0.020 0.000 1.087 34 H CA 1.495 57.530 56.048 -0.022 0.000 1.330 34 H CB 0.251 30.002 29.762 -0.020 0.000 1.388 34 H HN 0.543 nan 8.280 nan 0.000 0.526 35 E N 0.398 120.655 120.200 0.096 0.000 2.274 35 E HA -0.068 4.286 4.350 0.006 0.000 0.194 35 E C 1.989 178.601 176.600 0.019 0.000 0.996 35 E CA 0.310 56.732 56.400 0.036 0.000 0.840 35 E CB 0.243 29.949 29.700 0.011 0.000 0.772 35 E HN 0.488 nan 8.360 nan 0.000 0.491 36 I N 0.350 120.938 120.570 0.029 0.000 2.406 36 I HA -0.196 3.978 4.170 0.006 0.000 0.249 36 I C 2.084 178.229 176.117 0.047 0.000 1.122 36 I CA 0.558 61.878 61.300 0.035 0.000 1.431 36 I CB 0.035 38.056 38.000 0.035 0.000 1.087 36 I HN -0.004 nan 8.210 nan 0.000 0.424 37 V N 1.027 120.964 119.914 0.039 0.000 2.407 37 V HA -0.242 3.881 4.120 0.006 0.000 0.248 37 V C 2.081 178.186 176.094 0.019 0.000 1.055 37 V CA 1.738 64.054 62.300 0.028 0.000 1.049 37 V CB -0.996 30.819 31.823 -0.014 0.000 0.662 37 V HN 0.434 nan 8.190 nan 0.000 0.455 38 N N 0.485 119.185 118.700 0.000 0.000 2.120 38 N HA -0.072 4.672 4.740 0.006 0.000 0.188 38 N C 1.753 177.232 175.510 -0.052 0.000 1.024 38 N CA 1.557 54.596 53.050 -0.018 0.000 0.852 38 N CB -0.369 38.107 38.487 -0.019 0.000 1.003 38 N HN 0.459 nan 8.380 nan 0.000 0.424 39 I N 0.808 121.335 120.570 -0.072 0.000 2.202 39 I HA -0.188 3.985 4.170 0.006 0.000 0.242 39 I C 1.954 177.923 176.117 -0.245 0.000 1.091 39 I CA 0.833 62.007 61.300 -0.210 0.000 1.368 39 I CB -0.220 37.689 38.000 -0.151 0.000 1.058 39 I HN 0.041 nan 8.210 nan 0.000 0.410 40 I N 0.821 121.434 120.570 0.072 0.000 2.264 40 I HA -0.318 3.856 4.170 0.006 0.000 0.248 40 I C 2.239 178.556 176.117 0.334 0.000 1.111 40 I CA 1.243 62.760 61.300 0.362 0.000 1.382 40 I CB -0.606 37.572 38.000 0.296 0.000 1.060 40 I HN 0.347 nan 8.210 nan 0.000 0.418 41 N N 0.899 119.684 118.700 0.143 0.000 2.120 41 N HA -0.177 4.566 4.740 0.006 0.000 0.188 41 N C 1.721 177.296 175.510 0.109 0.000 1.024 41 N CA 1.326 54.454 53.050 0.130 0.000 0.852 41 N CB -0.141 38.379 38.487 0.055 0.000 1.003 41 N HN 0.471 nan 8.380 nan 0.000 0.424 42 E N -0.260 119.926 120.200 -0.024 0.000 2.077 42 E HA -0.147 4.207 4.350 0.006 0.000 0.193 42 E C 1.698 178.308 176.600 0.017 0.000 0.989 42 E CA 0.850 57.202 56.400 -0.080 0.000 0.800 42 E CB -0.178 29.367 29.700 -0.257 0.000 0.746 42 E HN 0.248 nan 8.360 nan 0.000 0.452 43 F N -0.011 119.991 119.950 0.085 0.000 2.069 43 F HA -0.190 4.341 4.527 0.007 0.000 0.298 43 F C 1.947 177.799 175.800 0.086 0.000 1.113 43 F CA 1.179 59.194 58.000 0.025 0.000 1.214 43 F CB -0.896 38.080 39.000 -0.041 0.000 0.978 43 F HN 0.069 nan 8.300 nan 0.000 0.474 44 Y N -0.588 119.933 120.300 0.369 0.000 2.529 44 Y HA 0.045 4.599 4.550 0.006 0.000 0.290 44 Y C 2.237 178.207 175.900 0.116 0.000 1.177 44 Y CA 0.196 58.433 58.100 0.230 0.000 1.305 44 Y CB -0.544 37.990 38.460 0.124 0.000 1.047 44 Y HN -0.049 nan 8.280 nan 0.000 0.522 45 R N 0.251 120.882 120.500 0.218 0.000 2.152 45 R HA -0.162 4.182 4.340 0.006 0.000 0.232 45 R C 2.226 178.590 176.300 0.107 0.000 1.117 45 R CA 1.575 57.752 56.100 0.130 0.000 0.981 45 R CB -0.125 30.231 30.300 0.094 0.000 0.870 45 R HN 0.364 nan 8.270 nan 0.000 0.451 46 S N -0.480 115.293 115.700 0.121 0.000 2.481 46 S HA -0.045 4.429 4.470 0.006 0.000 0.231 46 S C 1.141 175.788 174.600 0.078 0.000 0.996 46 S CA 0.511 58.769 58.200 0.097 0.000 0.942 46 S CB 0.125 63.394 63.200 0.116 0.000 0.768 46 S HN 0.223 nan 8.310 nan 0.000 0.520 47 L N 1.038 122.305 121.223 0.074 0.000 2.818 47 L HA 0.478 4.822 4.340 0.006 0.000 0.243 47 L C 0.041 176.980 176.870 0.114 0.000 1.185 47 L CA -0.227 54.663 54.840 0.082 0.000 0.988 47 L CB -1.220 40.806 42.059 -0.056 0.000 1.292 47 L HN 0.041 nan 8.230 nan 0.000 0.519 48 N N -0.126 118.620 118.700 0.075 0.000 2.681 48 N HA -0.228 4.516 4.740 0.006 0.000 0.250 48 N C -0.278 175.213 175.510 -0.032 0.000 1.133 48 N CA 0.840 53.904 53.050 0.024 0.000 0.732 48 N CB -1.312 37.187 38.487 0.019 0.000 1.107 48 N HN 0.395 nan 8.380 nan 0.000 0.559 49 I N 0.300 120.882 120.570 0.020 0.000 2.336 49 I HA 0.224 4.398 4.170 0.006 0.000 0.292 49 I C 0.663 176.759 176.117 -0.035 0.000 0.991 49 I CA -0.671 60.606 61.300 -0.038 0.000 1.227 49 I CB 1.337 39.329 38.000 -0.013 0.000 1.366 49 I HN 0.004 nan 8.210 nan 0.000 0.466 50 R N 6.921 127.357 120.500 -0.106 0.000 2.275 50 R HA 0.398 4.742 4.340 0.006 0.000 0.326 50 R C -1.522 174.799 176.300 0.035 0.000 0.973 50 R CA -0.549 55.550 56.100 -0.002 0.000 0.854 50 R CB 1.178 31.507 30.300 0.049 0.000 1.156 50 R HN 0.394 nan 8.270 nan 0.000 0.487 51 V N 4.178 124.094 119.914 0.003 0.000 2.432 51 V HA 0.249 4.373 4.120 0.006 0.000 0.271 51 V C 0.355 176.459 176.094 0.018 0.000 1.046 51 V CA -0.325 61.967 62.300 -0.014 0.000 0.945 51 V CB 1.207 32.983 31.823 -0.078 0.000 0.992 51 V HN 0.822 nan 8.190 nan 0.000 0.471 52 S N 5.408 121.126 115.700 0.029 0.000 2.502 52 S HA 0.663 5.136 4.470 0.006 0.000 0.304 52 S C -0.906 173.694 174.600 -0.001 0.000 1.097 52 S CA -0.780 57.427 58.200 0.013 0.000 1.045 52 S CB 1.651 64.868 63.200 0.030 0.000 1.019 52 S HN 0.550 nan 8.310 nan 0.000 0.481 53 L N 3.962 125.164 121.223 -0.035 0.000 2.385 53 L HA 0.357 4.701 4.340 0.006 0.000 0.281 53 L C 1.136 177.992 176.870 -0.022 0.000 1.106 53 L CA 0.692 55.513 54.840 -0.033 0.000 0.856 53 L CB 0.175 42.185 42.059 -0.080 0.000 1.186 53 L HN 0.978 nan 8.230 nan 0.000 0.453 54 T N 2.395 116.950 114.554 0.002 0.000 2.978 54 T HA 0.051 4.405 4.350 0.006 0.000 0.262 54 T C 0.043 174.742 174.700 -0.003 0.000 1.063 54 T CA 0.977 63.081 62.100 0.006 0.000 1.140 54 T CB -0.103 68.782 68.868 0.029 0.000 0.886 54 T HN 0.724 nan 8.240 nan 0.000 0.470 55 D N -1.006 119.390 120.400 -0.007 0.000 2.623 55 D HA 0.476 5.120 4.640 0.006 0.000 0.241 55 D C -2.200 174.109 176.300 0.016 0.000 1.241 55 D CA -0.737 53.263 54.000 -0.001 0.000 0.788 55 D CB 1.357 42.136 40.800 -0.035 0.000 1.413 55 D HN -0.050 nan 8.370 nan 0.000 0.429 56 L N 1.781 123.023 121.223 0.032 0.000 2.404 56 L HA 0.563 4.907 4.340 0.006 0.000 0.272 56 L C -1.375 175.504 176.870 0.015 0.000 0.980 56 L CA -0.332 54.527 54.840 0.032 0.000 0.836 56 L CB 1.671 43.770 42.059 0.066 0.000 1.238 56 L HN 0.285 nan 8.230 nan 0.000 0.408 57 E N 6.035 126.225 120.200 -0.017 0.000 2.151 57 E HA 0.483 4.837 4.350 0.006 0.000 0.275 57 E C -0.916 175.594 176.600 -0.150 0.000 0.936 57 E CA -0.116 56.261 56.400 -0.038 0.000 0.777 57 E CB 2.283 31.982 29.700 -0.003 0.000 1.108 57 E HN 0.560 nan 8.360 nan 0.000 0.401 58 I N 2.711 123.244 120.570 -0.061 0.000 2.411 58 I HA 0.190 4.364 4.170 0.006 0.000 0.284 58 I C -0.465 175.678 176.117 0.043 0.000 1.012 58 I CA -0.800 60.463 61.300 -0.061 0.000 1.119 58 I CB 1.245 39.245 38.000 0.000 0.000 1.261 58 I HN 0.317 nan 8.210 nan 0.000 0.448 59 W N 5.937 127.196 121.300 -0.068 0.000 1.836 59 W HA 0.144 4.808 4.660 0.006 0.000 0.449 59 W C 1.577 177.921 176.519 -0.291 0.000 0.787 59 W CA -0.774 56.523 57.345 -0.081 0.000 1.729 59 W CB -0.343 29.111 29.460 -0.011 0.000 1.802 59 W HN 0.606 nan 8.180 nan 0.000 0.257 60 S N -0.172 115.331 115.700 -0.327 0.000 2.414 60 S HA -0.023 4.451 4.470 0.006 0.000 0.227 60 S C 1.872 176.231 174.600 -0.402 0.000 1.022 60 S CA 0.998 58.613 58.200 -0.975 0.000 0.958 60 S CB -0.074 62.526 63.200 -1.000 0.000 0.797 60 S HN 0.316 nan 8.310 nan 0.000 0.493 61 G N 1.920 110.629 108.800 -0.152 0.000 2.658 61 G HA2 0.326 4.290 3.960 0.006 0.000 0.217 61 G HA3 0.326 4.290 3.960 0.006 0.000 0.217 61 G C 0.372 175.206 174.900 -0.110 0.000 1.319 61 G CA 0.421 45.470 45.100 -0.084 0.000 0.885 61 G HN 0.701 nan 8.290 nan 0.000 0.553 62 Q N -0.629 119.050 119.800 -0.202 0.000 2.528 62 Q HA 0.497 4.841 4.340 0.006 0.000 0.289 62 Q C -1.834 173.869 176.000 -0.494 0.000 1.091 62 Q CA -0.993 54.619 55.803 -0.317 0.000 0.797 62 Q CB 1.932 30.419 28.738 -0.419 0.000 1.466 62 Q HN 0.122 nan 8.270 nan 0.000 0.436 63 D N 0.399 120.520 120.400 -0.466 0.000 2.304 63 D HA 0.173 4.817 4.640 0.006 0.000 0.247 63 D C -0.436 175.220 176.300 -1.074 0.000 1.089 63 D CA 0.016 53.632 54.000 -0.641 0.000 0.910 63 D CB 0.656 41.318 40.800 -0.231 0.000 1.199 63 D HN 0.500 nan 8.370 nan 0.000 0.426 64 F N 0.638 119.635 119.950 -1.587 0.000 2.664 64 F HA 0.236 4.766 4.527 0.006 0.000 0.303 64 F C 0.714 176.145 175.800 -0.615 0.000 1.092 64 F CA -0.192 57.220 58.000 -0.981 0.000 1.305 64 F CB 0.155 38.616 39.000 -0.897 0.000 1.054 64 F HN 0.233 nan 8.300 nan 0.000 0.565 65 I N -4.163 116.160 120.570 -0.413 0.000 3.006 65 I HA 0.473 4.647 4.170 0.006 0.000 0.306 65 I C -0.640 175.442 176.117 -0.059 0.000 1.250 65 I CA -0.904 60.343 61.300 -0.087 0.000 0.996 65 I CB 1.951 40.009 38.000 0.096 0.000 1.261 65 I HN -0.411 nan 8.210 nan 0.000 0.442 66 T N 5.851 120.410 114.554 0.008 0.000 2.739 66 T HA 0.409 4.763 4.350 0.006 0.000 0.298 66 T C 0.349 175.082 174.700 0.054 0.000 0.929 66 T CA -0.261 61.843 62.100 0.008 0.000 1.014 66 T CB -0.140 68.736 68.868 0.013 0.000 0.914 66 T HN 0.280 nan 8.240 nan 0.000 0.509 67 I N 4.397 124.998 120.570 0.052 0.000 2.578 67 I HA 0.075 4.248 4.170 0.006 0.000 0.286 67 I C 0.831 176.984 176.117 0.060 0.000 1.126 67 I CA 0.388 61.731 61.300 0.071 0.000 1.380 67 I CB -0.774 37.248 38.000 0.038 0.000 1.408 67 I HN 0.584 nan 8.210 nan 0.000 0.532 68 Q N 3.478 123.343 119.800 0.109 0.000 2.241 68 Q HA 0.312 4.655 4.340 0.006 0.000 0.262 68 Q C 1.142 177.243 176.000 0.167 0.000 1.014 68 Q CA -0.586 55.280 55.803 0.106 0.000 0.885 68 Q CB 1.952 30.753 28.738 0.104 0.000 1.311 68 Q HN 0.713 nan 8.270 nan 0.000 0.461 69 S N -0.462 115.318 115.700 0.133 0.000 2.387 69 S HA -0.079 4.395 4.470 0.006 0.000 0.226 69 S C 1.252 176.021 174.600 0.282 0.000 1.026 69 S CA 0.392 58.705 58.200 0.189 0.000 0.972 69 S CB -0.025 63.233 63.200 0.096 0.000 0.814 69 S HN 0.459 nan 8.310 nan 0.000 0.477 70 S N 2.677 118.470 115.700 0.155 0.000 2.560 70 S HA 0.171 4.645 4.470 0.006 0.000 0.323 70 S C 1.429 176.056 174.600 0.045 0.000 1.191 70 S CA 0.103 58.350 58.200 0.079 0.000 1.231 70 S CB -0.354 62.876 63.200 0.049 0.000 1.224 70 S HN 0.604 nan 8.310 nan 0.000 0.545 71 S N 4.132 119.762 115.700 -0.118 0.000 2.400 71 S HA -0.138 4.336 4.470 0.006 0.000 0.232 71 S C 1.938 176.369 174.600 -0.282 0.000 1.025 71 S CA 1.465 59.356 58.200 -0.515 0.000 0.993 71 S CB -0.622 61.970 63.200 -1.014 0.000 0.808 71 S HN 0.711 nan 8.310 nan 0.000 0.478 72 S N 3.376 118.971 115.700 -0.176 0.000 2.356 72 S HA -0.105 4.369 4.470 0.006 0.000 0.223 72 S C 1.819 176.396 174.600 -0.039 0.000 1.032 72 S CA 1.411 59.537 58.200 -0.123 0.000 1.005 72 S CB -0.747 62.402 63.200 -0.084 0.000 0.867 72 S HN 0.573 nan 8.310 nan 0.000 0.449 73 N N 1.491 120.194 118.700 0.004 0.000 2.058 73 N HA -0.065 4.679 4.740 0.006 0.000 0.191 73 N C 1.864 177.433 175.510 0.098 0.000 1.037 73 N CA 1.791 54.876 53.050 0.057 0.000 0.848 73 N CB -1.199 37.326 38.487 0.063 0.000 1.021 73 N HN 0.377 nan 8.380 nan 0.000 0.422 74 T N 1.352 115.971 114.554 0.109 0.000 2.720 74 T HA -0.107 4.247 4.350 0.006 0.000 0.268 74 T C 1.920 176.736 174.700 0.194 0.000 1.037 74 T CA 0.708 62.911 62.100 0.172 0.000 1.144 74 T CB -0.423 68.596 68.868 0.252 0.000 0.864 74 T HN 0.103 nan 8.240 nan 0.000 0.444 75 L N 1.885 123.169 121.223 0.101 0.000 2.083 75 L HA -0.024 4.320 4.340 0.006 0.000 0.209 75 L C 2.134 179.169 176.870 0.276 0.000 1.083 75 L CA 1.592 56.515 54.840 0.138 0.000 0.752 75 L CB -0.719 41.279 42.059 -0.102 0.000 0.899 75 L HN 0.156 nan 8.230 nan 0.000 0.433 76 N N -1.028 117.800 118.700 0.214 0.000 2.142 76 N HA -0.144 4.599 4.740 0.006 0.000 0.186 76 N C 1.773 177.435 175.510 0.253 0.000 1.023 76 N CA 1.490 54.695 53.050 0.258 0.000 0.852 76 N CB 0.100 38.692 38.487 0.174 0.000 0.998 76 N HN 0.416 nan 8.380 nan 0.000 0.424 77 S N 0.346 116.193 115.700 0.246 0.000 2.355 77 S HA -0.086 4.388 4.470 0.006 0.000 0.222 77 S C 1.681 176.502 174.600 0.369 0.000 1.031 77 S CA 0.570 58.926 58.200 0.261 0.000 0.993 77 S CB -0.497 62.839 63.200 0.225 0.000 0.859 77 S HN 0.378 nan 8.310 nan 0.000 0.453 78 F N 2.744 122.847 119.950 0.255 0.000 2.202 78 F HA -0.018 4.512 4.527 0.006 0.000 0.301 78 F C 2.185 178.212 175.800 0.379 0.000 1.082 78 F CA 0.867 59.066 58.000 0.331 0.000 1.313 78 F CB -0.972 38.181 39.000 0.255 0.000 1.024 78 F HN 0.207 nan 8.300 nan 0.000 0.495 79 G N -0.365 108.609 108.800 0.291 0.000 2.421 79 G HA2 -0.273 3.691 3.960 0.006 0.000 0.216 79 G HA3 -0.273 3.691 3.960 0.006 0.000 0.216 79 G C 1.654 176.597 174.900 0.072 0.000 1.171 79 G CA 0.748 45.935 45.100 0.146 0.000 0.775 79 G HN 0.358 nan 8.290 nan 0.000 0.543 80 E N -0.097 120.183 120.200 0.133 0.000 2.077 80 E HA -0.167 4.187 4.350 0.006 0.000 0.193 80 E C 2.124 178.796 176.600 0.121 0.000 0.989 80 E CA 1.193 57.656 56.400 0.105 0.000 0.800 80 E CB -0.382 29.397 29.700 0.132 0.000 0.746 80 E HN 0.557 nan 8.360 nan 0.000 0.452 81 W N 2.352 123.660 121.300 0.012 0.000 2.335 81 W HA -0.188 4.475 4.660 0.006 0.000 0.311 81 W C 2.492 178.975 176.519 -0.060 0.000 1.213 81 W CA 2.435 59.790 57.345 0.017 0.000 1.274 81 W CB -0.443 29.088 29.460 0.119 0.000 1.148 81 W HN -0.013 nan 8.180 nan 0.000 0.498 82 R N 0.725 121.161 120.500 -0.106 0.000 2.103 82 R HA -0.244 4.100 4.340 0.006 0.000 0.242 82 R C 2.149 178.303 176.300 -0.243 0.000 1.142 82 R CA 2.201 58.123 56.100 -0.298 0.000 0.960 82 R CB -0.758 29.417 30.300 -0.208 0.000 0.858 82 R HN 0.444 nan 8.270 nan 0.000 0.439 83 E N -0.184 119.921 120.200 -0.157 0.000 2.112 83 E HA -0.163 4.191 4.350 0.006 0.000 0.190 83 E C 2.149 178.663 176.600 -0.144 0.000 0.979 83 E CA 0.581 56.903 56.400 -0.130 0.000 0.814 83 E CB 0.036 29.683 29.700 -0.087 0.000 0.762 83 E HN 0.211 nan 8.360 nan 0.000 0.460 84 R N -0.166 120.243 120.500 -0.152 0.000 2.127 84 R HA -0.014 4.330 4.340 0.006 0.000 0.217 84 R C 1.834 178.003 176.300 -0.219 0.000 1.074 84 R CA 0.947 56.964 56.100 -0.138 0.000 0.991 84 R CB 0.427 30.685 30.300 -0.069 0.000 0.895 84 R HN 0.109 nan 8.270 nan 0.000 0.450 85 V N 0.039 119.705 119.914 -0.412 0.000 2.743 85 V HA -0.057 4.067 4.120 0.006 0.000 0.237 85 V C 1.839 177.603 176.094 -0.549 0.000 1.113 85 V CA 0.373 62.355 62.300 -0.530 0.000 1.141 85 V CB -0.305 31.018 31.823 -0.833 0.000 0.873 85 V HN 0.163 nan 8.190 nan 0.000 0.486 86 L N -0.048 120.709 121.223 -0.776 0.000 2.109 86 L HA 0.033 4.377 4.340 0.006 0.000 0.207 86 L C 2.082 178.874 176.870 -0.131 0.000 1.086 86 L CA 1.704 56.227 54.840 -0.529 0.000 0.760 86 L CB -0.515 41.138 42.059 -0.676 0.000 0.910 86 L HN 0.276 nan 8.230 nan 0.000 0.437 87 L N -0.711 120.464 121.223 -0.080 0.000 2.275 87 L HA -0.115 4.229 4.340 0.006 0.000 0.215 87 L C 2.477 179.320 176.870 -0.045 0.000 1.119 87 L CA 2.045 56.886 54.840 0.002 0.000 0.790 87 L CB -0.886 41.107 42.059 -0.110 0.000 0.919 87 L HN 0.579 nan 8.230 nan 0.000 0.443 88 T N -3.512 110.989 114.554 -0.089 0.000 3.035 88 T HA -0.010 4.344 4.350 0.006 0.000 0.268 88 T C 1.505 176.172 174.700 -0.054 0.000 1.109 88 T CA 0.258 62.313 62.100 -0.076 0.000 1.119 88 T CB -0.037 68.775 68.868 -0.093 0.000 0.900 88 T HN 0.109 nan 8.240 nan 0.000 0.503 89 R N 1.321 121.792 120.500 -0.049 0.000 2.544 89 R HA 0.473 4.817 4.340 0.006 0.000 0.205 89 R C 0.364 176.670 176.300 0.010 0.000 1.324 89 R CA -0.972 55.109 56.100 -0.033 0.000 1.008 89 R CB -0.537 29.728 30.300 -0.058 0.000 2.138 89 R HN 0.240 nan 8.270 nan 0.000 0.514 90 K N 2.423 122.831 120.400 0.013 0.000 2.543 90 K HA -0.133 4.191 4.320 0.006 0.000 0.279 90 K C 0.422 177.104 176.600 0.137 0.000 1.001 90 K CA 0.444 56.756 56.287 0.042 0.000 1.088 90 K CB 0.357 32.865 32.500 0.014 0.000 0.863 90 K HN 0.230 nan 8.250 nan 0.000 0.488 91 R N 4.386 124.938 120.500 0.087 0.000 2.538 91 R HA -0.043 4.300 4.340 0.006 0.000 0.282 91 R C -0.538 175.856 176.300 0.157 0.000 1.009 91 R CA 0.541 56.686 56.100 0.074 0.000 1.063 91 R CB 0.188 30.498 30.300 0.016 0.000 0.945 91 R HN 0.829 nan 8.270 nan 0.000 0.414 92 H N 1.308 120.365 119.070 -0.020 0.000 3.037 92 H HA 0.167 4.727 4.556 0.006 0.000 0.336 92 H C -1.091 174.235 175.328 -0.003 0.000 1.323 92 H CA -0.855 55.188 56.048 -0.007 0.000 1.159 92 H CB 1.084 30.843 29.762 -0.005 0.000 1.882 92 H HN 0.500 nan 8.280 nan 0.000 0.535 93 D N 0.185 120.597 120.400 0.019 0.000 2.324 93 D HA 0.012 4.656 4.640 0.006 0.000 0.212 93 D C 0.326 176.636 176.300 0.017 0.000 0.984 93 D CA 0.568 54.554 54.000 -0.023 0.000 0.885 93 D CB 1.083 41.903 40.800 0.034 0.000 0.996 93 D HN 0.499 nan 8.370 nan 0.000 0.505 94 N N -0.389 118.391 118.700 0.134 0.000 2.647 94 N HA 0.513 5.257 4.740 0.006 0.000 0.266 94 N C -1.908 173.763 175.510 0.268 0.000 1.373 94 N CA -0.439 52.709 53.050 0.162 0.000 0.807 94 N CB 2.812 41.363 38.487 0.107 0.000 1.513 94 N HN -0.092 nan 8.380 nan 0.000 0.505 95 A N 1.623 124.592 122.820 0.249 0.000 2.437 95 A HA 0.445 4.768 4.320 0.006 0.000 0.293 95 A C -1.545 176.288 177.584 0.415 0.000 1.038 95 A CA -0.592 51.624 52.037 0.298 0.000 0.708 95 A CB 1.631 20.781 19.000 0.250 0.000 1.251 95 A HN 0.502 nan 8.150 nan 0.000 0.409 96 Q N 1.404 121.409 119.800 0.341 0.000 2.330 96 Q HA 0.469 4.813 4.340 0.006 0.000 0.269 96 Q C -1.187 174.860 176.000 0.079 0.000 1.022 96 Q CA -0.686 55.261 55.803 0.240 0.000 0.796 96 Q CB 2.436 31.253 28.738 0.132 0.000 1.271 96 Q HN 0.766 nan 8.270 nan 0.000 0.450 97 L N 2.936 124.022 121.223 -0.228 0.000 2.379 97 L HA 0.553 4.896 4.340 0.006 0.000 0.269 97 L C -1.300 175.408 176.870 -0.269 0.000 1.084 97 L CA -0.614 53.874 54.840 -0.586 0.000 0.802 97 L CB 0.986 42.277 42.059 -1.279 0.000 1.175 97 L HN 0.523 nan 8.230 nan 0.000 0.448 98 L N 4.097 125.171 121.223 -0.249 0.000 2.372 98 L HA 0.624 4.967 4.340 0.006 0.000 0.273 98 L C -0.501 176.291 176.870 -0.130 0.000 0.989 98 L CA 0.310 55.076 54.840 -0.123 0.000 0.841 98 L CB 1.400 43.406 42.059 -0.088 0.000 1.225 98 L HN 0.813 nan 8.230 nan 0.000 0.414 99 T N 2.790 117.288 114.554 -0.093 0.000 2.926 99 T HA 0.813 5.167 4.350 0.006 0.000 0.289 99 T C 0.079 174.718 174.700 -0.102 0.000 1.054 99 T CA 0.158 62.190 62.100 -0.114 0.000 1.015 99 T CB 1.792 70.552 68.868 -0.180 0.000 1.167 99 T HN 0.707 nan 8.240 nan 0.000 0.526 100 A N 2.448 125.201 122.820 -0.112 0.000 2.610 100 A HA 0.457 4.781 4.320 0.006 0.000 0.291 100 A C 0.287 177.775 177.584 -0.160 0.000 1.116 100 A CA -0.419 51.561 52.037 -0.095 0.000 0.963 100 A CB -0.375 18.604 19.000 -0.034 0.000 1.220 100 A HN 0.760 nan 8.150 nan 0.000 0.530 101 I N 0.289 120.688 120.570 -0.285 0.000 2.472 101 I HA 0.205 4.379 4.170 0.006 0.000 0.290 101 I C -0.642 175.239 176.117 -0.393 0.000 1.016 101 I CA -0.693 60.417 61.300 -0.316 0.000 1.348 101 I CB 0.927 38.706 38.000 -0.370 0.000 1.417 101 I HN 0.274 nan 8.210 nan 0.000 0.521 102 N N 7.104 125.674 118.700 -0.217 0.000 2.421 102 N HA 0.177 4.921 4.740 0.006 0.000 0.260 102 N C -1.059 174.397 175.510 -0.090 0.000 1.173 102 N CA -0.246 52.726 53.050 -0.131 0.000 0.960 102 N CB 0.149 38.603 38.487 -0.054 0.000 1.273 102 N HN 0.308 nan 8.380 nan 0.000 0.497 103 F N 1.605 121.544 119.950 -0.020 0.000 2.553 103 F HA -0.002 4.529 4.527 0.007 0.000 0.356 103 F C 1.703 177.488 175.800 -0.025 0.000 1.142 103 F CA -0.806 57.180 58.000 -0.024 0.000 1.322 103 F CB 0.366 39.345 39.000 -0.036 0.000 1.126 103 F HN 0.468 nan 8.300 nan 0.000 0.599 104 E N 0.687 121.011 120.200 0.207 0.000 2.585 104 E HA 0.323 4.677 4.350 0.006 0.000 0.256 104 E C 1.105 177.746 176.600 0.068 0.000 1.383 104 E CA -0.137 56.321 56.400 0.096 0.000 1.029 104 E CB -0.104 29.636 29.700 0.067 0.000 1.044 104 E HN 0.816 nan 8.360 nan 0.000 0.595 105 G N 0.575 109.393 108.800 0.030 0.000 2.309 105 G HA2 -0.418 3.546 3.960 0.006 0.000 0.286 105 G HA3 -0.418 3.546 3.960 0.006 0.000 0.286 105 G C 0.119 175.020 174.900 0.001 0.000 1.002 105 G CA 1.053 46.157 45.100 0.007 0.000 0.786 105 G HN 0.636 nan 8.290 nan 0.000 0.511 106 K N -2.185 118.224 120.400 0.016 0.000 3.071 106 K HA -0.201 4.122 4.320 0.006 0.000 0.265 106 K C 0.444 177.035 176.600 -0.015 0.000 1.060 106 K CA 1.117 57.405 56.287 0.002 0.000 0.767 106 K CB -1.390 31.101 32.500 -0.015 0.000 1.241 106 K HN 0.606 nan 8.250 nan 0.000 0.486 107 I N 1.493 122.071 120.570 0.014 0.000 2.315 107 I HA 0.128 4.302 4.170 0.006 0.000 0.291 107 I C 1.683 177.834 176.117 0.057 0.000 1.006 107 I CA -0.414 60.867 61.300 -0.031 0.000 1.265 107 I CB 0.803 38.727 38.000 -0.126 0.000 1.387 107 I HN 0.207 nan 8.210 nan 0.000 0.475 108 I N 2.401 122.941 120.570 -0.051 0.000 3.956 108 I HA 0.543 4.717 4.170 0.006 0.000 0.333 108 I C 0.630 176.752 176.117 0.008 0.000 1.302 108 I CA -0.080 61.188 61.300 -0.054 0.000 1.122 108 I CB 0.328 38.056 38.000 -0.453 0.000 1.013 108 I HN 0.547 nan 8.210 nan 0.000 0.405 109 G N 1.138 109.905 108.800 -0.055 0.000 2.576 109 G HA2 0.566 4.530 3.960 0.006 0.000 0.290 109 G HA3 0.566 4.530 3.960 0.006 0.000 0.290 109 G C -1.916 172.907 174.900 -0.129 0.000 1.442 109 G CA -0.721 44.353 45.100 -0.045 0.000 0.792 109 G HN 0.145 nan 8.290 nan 0.000 0.491 110 K N -0.758 119.578 120.400 -0.107 0.000 2.600 110 K HA 0.618 4.942 4.320 0.006 0.000 0.262 110 K C -1.379 175.145 176.600 -0.126 0.000 0.935 110 K CA -0.294 55.894 56.287 -0.164 0.000 0.866 110 K CB 1.730 34.045 32.500 -0.307 0.000 1.354 110 K HN 1.583 nan 8.250 nan 0.000 0.419 111 A N 2.404 125.135 122.820 -0.148 0.000 2.609 111 A HA 0.605 4.929 4.320 0.006 0.000 0.291 111 A C -1.988 175.474 177.584 -0.204 0.000 1.096 111 A CA -0.731 51.243 52.037 -0.105 0.000 0.684 111 A CB 0.588 19.640 19.000 0.086 0.000 1.282 111 A HN 0.513 nan 8.150 nan 0.000 0.412 112 Y N 0.382 120.673 120.300 -0.015 0.000 2.346 112 Y HA 0.454 5.008 4.550 0.005 0.000 0.330 112 Y C 1.438 177.301 175.900 -0.062 0.000 1.178 112 Y CA 0.980 59.053 58.100 -0.046 0.000 1.331 112 Y CB 1.184 39.632 38.460 -0.020 0.000 1.253 112 Y HN 0.619 nan 8.280 nan 0.000 0.529 113 T N 1.549 116.132 114.554 0.047 0.000 2.837 113 T HA 0.296 4.650 4.350 0.006 0.000 0.285 113 T C 0.169 174.841 174.700 -0.046 0.000 0.984 113 T CA -0.375 61.713 62.100 -0.019 0.000 1.049 113 T CB 0.128 68.953 68.868 -0.072 0.000 0.947 113 T HN 0.760 nan 8.240 nan 0.000 0.472 114 S N 2.484 118.078 115.700 -0.177 0.000 3.706 114 S HA -0.143 4.330 4.470 0.006 0.000 0.363 114 S C 0.819 175.329 174.600 -0.150 0.000 0.999 114 S CA 0.845 58.880 58.200 -0.275 0.000 1.143 114 S CB -1.879 61.309 63.200 -0.019 0.000 0.902 114 S HN 1.132 nan 8.310 nan 0.000 0.476 115 S N -1.600 114.026 115.700 -0.123 0.000 2.780 115 S HA 0.435 4.909 4.470 0.006 0.000 0.248 115 S C 0.234 174.834 174.600 0.001 0.000 1.036 115 S CA -0.329 57.839 58.200 -0.054 0.000 1.061 115 S CB 0.208 63.388 63.200 -0.034 0.000 1.037 115 S HN 0.441 nan 8.310 nan 0.000 0.584 116 M N 2.219 121.847 119.600 0.048 0.000 2.245 116 M HA 0.240 4.724 4.480 0.006 0.000 0.335 116 M C 0.737 177.110 176.300 0.122 0.000 1.155 116 M CA 0.281 55.651 55.300 0.117 0.000 1.055 116 M CB -0.921 31.799 32.600 0.201 0.000 1.670 116 M HN 0.602 nan 8.290 nan 0.000 0.447 117 c N 1.801 120.434 118.600 0.055 0.000 4.784 117 c HA -0.178 4.396 4.570 0.006 0.000 0.261 117 c C 0.573 174.645 174.090 -0.030 0.000 1.492 117 c CA 0.516 56.851 56.329 0.010 0.000 1.622 117 c CB -3.215 39.314 42.510 0.031 0.000 1.855 117 c HN 0.979 nan 8.230 nan 0.000 0.662 118 N N 1.404 120.081 118.700 -0.040 0.000 2.444 118 N HA 0.213 4.957 4.740 0.006 0.000 0.271 118 N C -1.114 174.340 175.510 -0.093 0.000 1.069 118 N CA -1.159 51.848 53.050 -0.072 0.000 0.965 118 N CB 1.661 40.091 38.487 -0.095 0.000 1.092 118 N HN 0.102 nan 8.380 nan 0.000 0.476 119 P HA -0.155 nan 4.420 nan 0.000 0.217 119 P C 1.010 178.244 177.300 -0.111 0.000 1.151 119 P CA 1.322 64.357 63.100 -0.108 0.000 0.849 119 P CB 0.329 31.973 31.700 -0.093 0.000 0.787 120 R N -1.906 118.518 120.500 -0.126 0.000 2.287 120 R HA 0.224 4.568 4.340 0.006 0.000 0.197 120 R C 1.554 177.718 176.300 -0.227 0.000 0.900 120 R CA 0.638 56.653 56.100 -0.142 0.000 1.052 120 R CB 0.193 30.415 30.300 -0.130 0.000 1.117 120 R HN 0.045 nan 8.270 nan 0.000 0.568 121 S N -0.019 115.493 115.700 -0.314 0.000 2.535 121 S HA 0.068 4.542 4.470 0.006 0.000 0.214 121 S C 0.629 175.139 174.600 -0.151 0.000 0.980 121 S CA -0.011 57.862 58.200 -0.545 0.000 0.907 121 S CB 0.495 63.285 63.200 -0.683 0.000 0.790 121 S HN 0.037 nan 8.310 nan 0.000 0.510 122 S N 2.243 117.908 115.700 -0.058 0.000 3.900 122 S HA 0.424 4.898 4.470 0.006 0.000 0.248 122 S C -0.523 174.145 174.600 0.114 0.000 1.310 122 S CA -0.072 58.149 58.200 0.035 0.000 0.915 122 S CB -0.591 62.614 63.200 0.007 0.000 1.588 122 S HN 0.136 nan 8.310 nan 0.000 0.472 123 V N 1.736 121.784 119.914 0.223 0.000 3.147 123 V HA 0.826 4.950 4.120 0.006 0.000 0.299 123 V C 0.083 176.400 176.094 0.372 0.000 1.302 123 V CA -0.498 62.001 62.300 0.331 0.000 1.015 123 V CB 2.424 34.456 31.823 0.349 0.000 1.086 123 V HN 0.633 nan 8.190 nan 0.000 0.437 124 G N 2.412 111.424 108.800 0.353 0.000 2.742 124 G HA2 0.705 4.669 3.960 0.006 0.000 0.296 124 G HA3 0.705 4.669 3.960 0.006 0.000 0.296 124 G C -1.471 173.521 174.900 0.153 0.000 1.436 124 G CA -0.554 44.674 45.100 0.214 0.000 0.928 124 G HN 1.077 nan 8.290 nan 0.000 0.520 125 I N -0.482 120.122 120.570 0.057 0.000 2.378 125 I HA 0.816 4.990 4.170 0.006 0.000 0.291 125 I C -1.065 175.089 176.117 0.062 0.000 0.992 125 I CA -1.187 60.118 61.300 0.009 0.000 1.154 125 I CB 2.013 40.020 38.000 0.012 0.000 1.315 125 I HN 0.140 nan 8.210 nan 0.000 0.448 126 V N 5.951 125.910 119.914 0.074 0.000 2.444 126 V HA 0.357 4.481 4.120 0.006 0.000 0.294 126 V C 0.046 176.224 176.094 0.140 0.000 1.022 126 V CA -0.692 61.674 62.300 0.110 0.000 0.850 126 V CB 1.566 33.437 31.823 0.081 0.000 0.992 126 V HN 0.790 nan 8.190 nan 0.000 0.426 127 K N 2.845 123.369 120.400 0.207 0.000 2.258 127 K HA 0.231 4.555 4.320 0.006 0.000 0.284 127 K C -0.121 176.598 176.600 0.199 0.000 1.051 127 K CA -0.452 55.929 56.287 0.157 0.000 0.923 127 K CB 0.771 33.368 32.500 0.162 0.000 1.046 127 K HN 0.751 nan 8.250 nan 0.000 0.474 128 D N 3.762 124.222 120.400 0.101 0.000 2.600 128 D HA -0.054 4.589 4.640 0.006 0.000 0.226 128 D C 0.906 177.249 176.300 0.072 0.000 1.119 128 D CA -0.083 53.967 54.000 0.083 0.000 1.051 128 D CB 0.067 40.921 40.800 0.091 0.000 1.106 128 D HN 0.582 nan 8.370 nan 0.000 0.491 129 H N 0.336 119.414 119.070 0.013 0.000 2.547 129 H HA 0.191 4.751 4.556 0.007 0.000 0.266 129 H C -0.329 175.004 175.328 0.009 0.000 0.988 129 H CA -0.366 55.684 56.048 0.003 0.000 1.147 129 H CB 0.184 29.949 29.762 0.005 0.000 1.365 129 H HN 0.146 nan 8.280 nan 0.000 0.589 130 S N 1.183 116.677 115.700 -0.342 0.000 2.533 130 S HA 0.285 4.759 4.470 0.006 0.000 0.271 130 S C -2.209 172.326 174.600 -0.108 0.000 1.143 130 S CA -1.091 56.962 58.200 -0.244 0.000 0.891 130 S CB 2.236 65.210 63.200 -0.375 0.000 1.105 130 S HN 0.062 nan 8.310 nan 0.000 0.468 131 P HA 0.161 nan 4.420 nan 0.000 0.236 131 P C -0.026 177.276 177.300 0.003 0.000 1.177 131 P CA 0.253 63.360 63.100 0.011 0.000 0.773 131 P CB -0.046 31.655 31.700 0.002 0.000 0.878 132 I N 1.745 122.297 120.570 -0.030 0.000 2.301 132 I HA 0.107 4.281 4.170 0.006 0.000 0.292 132 I C 1.486 177.585 176.117 -0.031 0.000 1.046 132 I CA -0.468 60.821 61.300 -0.019 0.000 1.282 132 I CB 0.376 38.370 38.000 -0.011 0.000 1.409 132 I HN -0.159 nan 8.210 nan 0.000 0.484 133 N N 3.968 122.660 118.700 -0.014 0.000 2.137 133 N HA -0.206 4.538 4.740 0.006 0.000 0.190 133 N C 1.744 177.255 175.510 0.002 0.000 1.017 133 N CA 1.055 54.097 53.050 -0.013 0.000 0.859 133 N CB -0.069 38.412 38.487 -0.010 0.000 1.002 133 N HN 0.551 nan 8.380 nan 0.000 0.428 134 L N 0.897 122.130 121.223 0.017 0.000 1.990 134 L HA -0.137 4.207 4.340 0.006 0.000 0.213 134 L C 1.777 178.669 176.870 0.037 0.000 1.072 134 L CA 1.576 56.449 54.840 0.055 0.000 0.755 134 L CB -0.869 41.244 42.059 0.089 0.000 0.889 134 L HN 0.033 nan 8.230 nan 0.000 0.432 135 L N -1.374 119.846 121.223 -0.006 0.000 2.275 135 L HA -0.098 4.246 4.340 0.006 0.000 0.215 135 L C 2.307 179.139 176.870 -0.063 0.000 1.119 135 L CA 0.922 55.728 54.840 -0.056 0.000 0.790 135 L CB -0.756 41.274 42.059 -0.048 0.000 0.919 135 L HN 0.126 nan 8.230 nan 0.000 0.443 136 V N -0.978 118.895 119.914 -0.069 0.000 2.446 136 V HA -0.106 4.018 4.120 0.006 0.000 0.244 136 V C 2.584 178.706 176.094 0.047 0.000 1.039 136 V CA 1.278 63.565 62.300 -0.023 0.000 1.045 136 V CB -0.759 31.037 31.823 -0.045 0.000 0.681 136 V HN 0.429 nan 8.190 nan 0.000 0.459 137 A N 0.193 123.051 122.820 0.063 0.000 1.877 137 A HA -0.167 4.157 4.320 0.006 0.000 0.216 137 A C 2.367 180.046 177.584 0.158 0.000 1.186 137 A CA 2.124 54.244 52.037 0.139 0.000 0.620 137 A CB -0.752 18.353 19.000 0.175 0.000 0.822 137 A HN 0.325 nan 8.150 nan 0.000 0.443 138 V N -0.010 119.944 119.914 0.068 0.000 2.332 138 V HA -0.265 3.859 4.120 0.006 0.000 0.248 138 V C 2.700 178.688 176.094 -0.177 0.000 1.055 138 V CA 2.509 64.647 62.300 -0.270 0.000 1.038 138 V CB -1.465 29.971 31.823 -0.646 0.000 0.651 138 V HN 0.621 nan 8.190 nan 0.000 0.450 139 T N -0.615 113.908 114.554 -0.052 0.000 2.788 139 T HA -0.215 4.139 4.350 0.006 0.000 0.268 139 T C 1.778 176.527 174.700 0.082 0.000 1.044 139 T CA 1.943 64.052 62.100 0.015 0.000 1.139 139 T CB -0.257 68.682 68.868 0.118 0.000 0.867 139 T HN 0.386 nan 8.240 nan 0.000 0.454 140 M N 0.460 120.119 119.600 0.098 0.000 2.419 140 M HA 0.183 4.667 4.480 0.006 0.000 0.264 140 M C 2.226 178.626 176.300 0.166 0.000 1.082 140 M CA 0.643 56.019 55.300 0.126 0.000 1.119 140 M CB -0.063 32.605 32.600 0.113 0.000 1.398 140 M HN 0.280 nan 8.290 nan 0.000 0.453 141 A N -1.364 121.555 122.820 0.166 0.000 2.016 141 A HA -0.165 4.159 4.320 0.006 0.000 0.217 141 A C 1.698 179.414 177.584 0.221 0.000 1.162 141 A CA 1.478 53.682 52.037 0.279 0.000 0.662 141 A CB -0.858 18.210 19.000 0.114 0.000 0.812 141 A HN 0.697 nan 8.150 nan 0.000 0.450 142 H N -0.282 118.785 119.070 -0.004 0.000 2.333 142 H HA -0.051 4.509 4.556 0.007 0.000 0.302 142 H C 1.889 177.236 175.328 0.033 0.000 1.075 142 H CA 1.641 57.671 56.048 -0.029 0.000 1.348 142 H CB 0.201 29.930 29.762 -0.056 0.000 1.393 142 H HN 0.320 nan 8.280 nan 0.000 0.509 143 E N 0.394 120.767 120.200 0.289 0.000 2.106 143 E HA -0.123 4.230 4.350 0.006 0.000 0.192 143 E C 2.207 178.909 176.600 0.169 0.000 0.984 143 E CA 0.399 56.958 56.400 0.264 0.000 0.806 143 E CB -0.388 29.432 29.700 0.200 0.000 0.750 143 E HN 0.373 nan 8.360 nan 0.000 0.458 144 L N 0.814 122.125 121.223 0.147 0.000 2.201 144 L HA 0.045 4.389 4.340 0.006 0.000 0.212 144 L C 2.064 178.975 176.870 0.069 0.000 1.105 144 L CA 1.722 56.619 54.840 0.095 0.000 0.775 144 L CB -1.068 41.029 42.059 0.062 0.000 0.913 144 L HN 0.132 nan 8.230 nan 0.000 0.440 145 G N -1.733 107.120 108.800 0.088 0.000 2.418 145 G HA2 -0.272 3.692 3.960 0.006 0.000 0.217 145 G HA3 -0.272 3.692 3.960 0.006 0.000 0.217 145 G C 1.513 176.289 174.900 -0.207 0.000 1.158 145 G CA 0.675 45.737 45.100 -0.063 0.000 0.771 145 G HN 0.477 nan 8.290 nan 0.000 0.545 146 H N 0.525 119.522 119.070 -0.122 0.000 2.389 146 H HA -0.008 4.551 4.556 0.005 0.000 0.299 146 H C 2.552 177.780 175.328 -0.166 0.000 1.081 146 H CA 1.267 57.217 56.048 -0.164 0.000 1.345 146 H CB -0.309 29.380 29.762 -0.122 0.000 1.393 146 H HN 0.424 nan 8.280 nan 0.000 0.520 147 N N 0.352 119.056 118.700 0.006 0.000 2.223 147 N HA -0.089 4.654 4.740 0.006 0.000 0.185 147 N C 1.164 176.500 175.510 -0.291 0.000 1.016 147 N CA 0.300 53.311 53.050 -0.065 0.000 0.863 147 N CB 0.024 38.516 38.487 0.008 0.000 0.983 147 N HN 0.177 nan 8.380 nan 0.000 0.429 148 L N -0.190 120.853 121.223 -0.300 0.000 2.645 148 L HA 0.211 4.555 4.340 0.006 0.000 0.234 148 L C 0.978 177.467 176.870 -0.635 0.000 1.165 148 L CA -0.180 54.383 54.840 -0.462 0.000 0.944 148 L CB -0.086 41.892 42.059 -0.135 0.000 1.149 148 L HN 0.211 nan 8.230 nan 0.000 0.446 149 G N 0.002 108.463 108.800 -0.565 0.000 2.147 149 G HA2 -0.295 3.669 3.960 0.006 0.000 0.244 149 G HA3 -0.295 3.669 3.960 0.006 0.000 0.244 149 G C 0.222 175.057 174.900 -0.109 0.000 1.005 149 G CA -0.117 44.798 45.100 -0.308 0.000 0.713 149 G HN 0.275 nan 8.290 nan 0.000 0.515 150 M N -0.183 119.316 119.600 -0.168 0.000 2.250 150 M HA 0.585 5.069 4.480 0.006 0.000 0.344 150 M C 0.489 176.536 176.300 -0.421 0.000 1.150 150 M CA -0.101 55.062 55.300 -0.228 0.000 1.147 150 M CB 1.154 33.609 32.600 -0.242 0.000 1.498 150 M HN 0.213 nan 8.290 nan 0.000 0.461 151 E N 0.072 119.805 120.200 -0.779 0.000 2.264 151 E HA 0.343 4.696 4.350 0.006 0.000 0.260 151 E C -1.189 175.224 176.600 -0.313 0.000 0.961 151 E CA -0.445 55.549 56.400 -0.677 0.000 0.834 151 E CB 1.127 30.163 29.700 -1.107 0.000 1.230 151 E HN 0.492 nan 8.360 nan 0.000 0.412 152 H N 0.544 119.558 119.070 -0.093 0.000 2.707 152 H HA 0.108 4.668 4.556 0.006 0.000 0.359 152 H C -0.296 175.060 175.328 0.046 0.000 1.113 152 H CA -0.374 55.679 56.048 0.010 0.000 1.422 152 H CB 0.780 30.589 29.762 0.078 0.000 1.443 152 H HN 0.382 nan 8.280 nan 0.000 0.591 153 D N 0.815 121.341 120.400 0.211 0.000 2.507 153 D HA 0.141 4.784 4.640 0.006 0.000 0.280 153 D C 0.632 177.000 176.300 0.113 0.000 1.219 153 D CA -0.412 53.681 54.000 0.156 0.000 1.085 153 D CB 0.563 41.437 40.800 0.124 0.000 1.134 153 D HN 0.650 nan 8.370 nan 0.000 0.583 154 G N -0.008 108.843 108.800 0.084 0.000 2.432 154 G HA2 0.048 4.012 3.960 0.006 0.000 0.257 154 G HA3 0.048 4.012 3.960 0.006 0.000 0.257 154 G C 0.870 175.790 174.900 0.033 0.000 1.238 154 G CA -0.228 44.906 45.100 0.057 0.000 0.838 154 G HN 0.373 nan 8.290 nan 0.000 0.547 155 K N 0.682 121.094 120.400 0.020 0.000 2.189 155 K HA -0.151 4.172 4.320 0.006 0.000 0.207 155 K C 0.406 177.007 176.600 0.001 0.000 1.046 155 K CA 1.772 58.060 56.287 0.001 0.000 0.928 155 K CB 0.109 32.609 32.500 0.000 0.000 0.720 155 K HN 0.545 nan 8.250 nan 0.000 0.458 156 D N 0.332 120.737 120.400 0.008 0.000 2.755 156 D HA 0.026 4.670 4.640 0.006 0.000 0.257 156 D C -0.778 175.526 176.300 0.006 0.000 1.291 156 D CA -0.157 53.845 54.000 0.003 0.000 0.836 156 D CB -0.025 40.776 40.800 0.002 0.000 1.059 156 D HN 0.141 nan 8.370 nan 0.000 0.486 157 c N 2.151 120.760 118.600 0.014 0.000 2.663 157 c HA 0.166 4.740 4.570 0.006 0.000 0.398 157 c C -0.152 173.941 174.090 0.005 0.000 1.356 157 c CA -0.253 56.088 56.329 0.020 0.000 1.629 157 c CB -1.271 41.263 42.510 0.040 0.000 2.402 157 c HN 0.224 nan 8.230 nan 0.000 0.598 158 L N 6.577 127.801 121.223 0.001 0.000 2.322 158 L HA 0.501 4.845 4.340 0.006 0.000 0.281 158 L C 0.197 177.066 176.870 -0.001 0.000 1.014 158 L CA -0.161 54.672 54.840 -0.013 0.000 0.815 158 L CB 1.327 43.375 42.059 -0.019 0.000 1.247 158 L HN 0.649 nan 8.230 nan 0.000 0.421 159 R N 1.930 122.428 120.500 -0.004 0.000 2.346 159 R HA 0.569 4.913 4.340 0.006 0.000 0.309 159 R C 0.784 177.088 176.300 0.005 0.000 1.119 159 R CA 0.620 56.727 56.100 0.012 0.000 1.112 159 R CB 0.112 30.427 30.300 0.024 0.000 1.132 159 R HN 0.900 nan 8.270 nan 0.000 0.538 160 G N 2.796 111.599 108.800 0.005 0.000 4.026 160 G HA2 -0.414 3.550 3.960 0.006 0.000 0.309 160 G HA3 -0.414 3.550 3.960 0.006 0.000 0.309 160 G C 0.642 175.537 174.900 -0.009 0.000 1.411 160 G CA 0.464 45.565 45.100 0.002 0.000 1.037 160 G HN 0.940 nan 8.290 nan 0.000 0.687 161 A N -0.471 122.340 122.820 -0.016 0.000 2.390 161 A HA 0.763 5.086 4.320 0.006 0.000 0.225 161 A C 1.243 178.795 177.584 -0.053 0.000 1.232 161 A CA 1.575 53.594 52.037 -0.029 0.000 0.964 161 A CB 0.331 19.317 19.000 -0.023 0.000 1.064 161 A HN 1.250 nan 8.150 nan 0.000 0.525 162 S N -0.165 115.504 115.700 -0.052 0.000 2.681 162 S HA 0.647 5.121 4.470 0.006 0.000 0.270 162 S C -0.432 174.095 174.600 -0.122 0.000 1.209 162 S CA -0.340 57.803 58.200 -0.096 0.000 0.988 162 S CB 0.811 63.984 63.200 -0.046 0.000 1.006 162 S HN 0.234 nan 8.310 nan 0.000 0.558 163 L N 0.842 121.931 121.223 -0.224 0.000 2.343 163 L HA 0.362 4.706 4.340 0.006 0.000 0.275 163 L C -0.341 176.503 176.870 -0.043 0.000 1.056 163 L CA -0.275 54.464 54.840 -0.169 0.000 0.804 163 L CB 0.543 42.417 42.059 -0.310 0.000 1.203 163 L HN 0.670 nan 8.230 nan 0.000 0.440 164 c N 3.364 121.965 118.600 0.002 0.000 2.576 164 c HA 0.191 4.764 4.570 0.006 0.000 0.401 164 c C 2.272 176.369 174.090 0.013 0.000 1.314 164 c CA -0.638 55.696 56.329 0.008 0.000 1.855 164 c CB -0.649 41.883 42.510 0.038 0.000 2.537 164 c HN 0.766 nan 8.230 nan 0.000 0.578 165 I N 2.238 122.715 120.570 -0.156 0.000 2.335 165 I HA -0.171 4.003 4.170 0.006 0.000 0.251 165 I C 1.675 177.776 176.117 -0.027 0.000 1.129 165 I CA 1.427 62.558 61.300 -0.281 0.000 1.402 165 I CB -0.128 37.311 38.000 -0.935 0.000 1.069 165 I HN 0.627 nan 8.210 nan 0.000 0.424 166 M N 1.467 121.075 119.600 0.013 0.000 3.310 166 M HA 0.179 4.662 4.480 0.006 0.000 0.233 166 M C 0.222 176.619 176.300 0.162 0.000 1.267 166 M CA 0.306 55.648 55.300 0.071 0.000 1.301 166 M CB -0.973 31.633 32.600 0.009 0.000 1.186 166 M HN 0.081 nan 8.290 nan 0.000 0.515 167 R N 0.534 121.111 120.500 0.128 0.000 2.531 167 R HA 0.192 4.536 4.340 0.006 0.000 0.273 167 R C -1.367 174.832 176.300 -0.168 0.000 1.070 167 R CA -1.468 54.639 56.100 0.012 0.000 1.112 167 R CB 0.512 30.815 30.300 0.006 0.000 1.049 167 R HN 0.003 nan 8.270 nan 0.000 0.508 168 P HA -0.065 nan 4.420 nan 0.000 0.226 168 P C -0.299 176.777 177.300 -0.374 0.000 1.146 168 P CA 0.766 63.484 63.100 -0.636 0.000 0.773 168 P CB 0.367 31.903 31.700 -0.273 0.000 0.772 169 G N -1.486 107.176 108.800 -0.230 0.000 2.732 169 G HA2 0.433 4.397 3.960 0.006 0.000 0.296 169 G HA3 0.433 4.397 3.960 0.006 0.000 0.296 169 G C -1.966 172.861 174.900 -0.122 0.000 1.448 169 G CA -0.571 44.425 45.100 -0.175 0.000 0.911 169 G HN 0.056 nan 8.290 nan 0.000 0.528 170 L N 0.894 122.043 121.223 -0.124 0.000 2.426 170 L HA 0.726 5.070 4.340 0.006 0.000 0.271 170 L C 0.086 176.964 176.870 0.014 0.000 1.169 170 L CA 0.392 55.204 54.840 -0.047 0.000 0.836 170 L CB 1.176 43.196 42.059 -0.065 0.000 1.112 170 L HN 0.448 nan 8.230 nan 0.000 0.465 171 T N 6.155 120.759 114.554 0.084 0.000 2.881 171 T HA 0.427 4.781 4.350 0.006 0.000 0.291 171 T C -2.646 172.135 174.700 0.135 0.000 0.990 171 T CA -0.891 61.253 62.100 0.073 0.000 0.976 171 T CB 1.376 70.266 68.868 0.038 0.000 0.970 171 T HN 0.537 nan 8.240 nan 0.000 0.438 172 P HA 0.380 nan 4.420 nan 0.000 0.264 172 P C -0.057 177.293 177.300 0.083 0.000 1.193 172 P CA 0.202 63.382 63.100 0.133 0.000 0.763 172 P CB 0.752 32.502 31.700 0.083 0.000 0.810 173 G N 2.565 111.429 108.800 0.107 0.000 2.663 173 G HA2 0.424 4.388 3.960 0.006 0.000 0.299 173 G HA3 0.424 4.388 3.960 0.006 0.000 0.299 173 G C 0.142 175.037 174.900 -0.008 0.000 1.372 173 G CA -0.673 44.385 45.100 -0.070 0.000 0.781 173 G HN 0.278 nan 8.290 nan 0.000 0.491 174 R N -0.737 119.709 120.500 -0.090 0.000 2.191 174 R HA 0.405 4.749 4.340 0.006 0.000 0.196 174 R C 1.023 177.331 176.300 0.013 0.000 0.991 174 R CA 0.544 56.647 56.100 0.004 0.000 1.075 174 R CB 0.617 30.911 30.300 -0.010 0.000 1.040 174 R HN 0.391 nan 8.270 nan 0.000 0.526 175 S N -0.331 115.277 115.700 -0.153 0.000 2.503 175 S HA 0.629 5.103 4.470 0.006 0.000 0.301 175 S C -1.643 172.780 174.600 -0.296 0.000 1.087 175 S CA -0.571 57.581 58.200 -0.080 0.000 1.042 175 S CB 0.649 63.816 63.200 -0.054 0.000 1.043 175 S HN 0.115 nan 8.310 nan 0.000 0.489 176 Y N 1.377 121.740 120.300 0.106 0.000 2.534 176 Y HA 0.550 5.103 4.550 0.006 0.000 0.345 176 Y C -0.217 175.711 175.900 0.047 0.000 1.031 176 Y CA -0.772 57.341 58.100 0.021 0.000 1.022 176 Y CB 2.006 40.418 38.460 -0.080 0.000 1.292 176 Y HN 0.794 nan 8.280 nan 0.000 0.459 177 E N 0.680 120.897 120.200 0.028 0.000 2.388 177 E HA 0.427 4.781 4.350 0.006 0.000 0.280 177 E C -1.992 174.518 176.600 -0.150 0.000 1.019 177 E CA -0.983 55.396 56.400 -0.034 0.000 0.806 177 E CB 1.363 31.108 29.700 0.076 0.000 1.246 177 E HN 0.259 nan 8.360 nan 0.000 0.443 178 F N 2.094 122.011 119.950 -0.055 0.000 2.529 178 F HA 0.180 4.711 4.527 0.006 0.000 0.365 178 F C 1.335 177.117 175.800 -0.030 0.000 1.102 178 F CA 0.226 58.173 58.000 -0.089 0.000 1.271 178 F CB 1.069 39.976 39.000 -0.155 0.000 1.120 178 F HN 0.565 nan 8.300 nan 0.000 0.579 179 S N 1.524 117.347 115.700 0.205 0.000 2.640 179 S HA 0.126 4.600 4.470 0.006 0.000 0.262 179 S C 0.823 175.492 174.600 0.114 0.000 1.232 179 S CA -0.649 57.627 58.200 0.126 0.000 0.988 179 S CB 0.708 63.974 63.200 0.111 0.000 1.034 179 S HN 0.610 nan 8.310 nan 0.000 0.569 180 D N 0.577 121.021 120.400 0.073 0.000 2.149 180 D HA -0.075 4.569 4.640 0.006 0.000 0.201 180 D C 1.354 177.674 176.300 0.032 0.000 0.972 180 D CA 1.015 55.042 54.000 0.046 0.000 0.835 180 D CB -0.416 40.399 40.800 0.025 0.000 0.966 180 D HN 0.543 nan 8.370 nan 0.000 0.476 181 D N 0.756 121.182 120.400 0.044 0.000 2.123 181 D HA -0.099 4.545 4.640 0.006 0.000 0.196 181 D C 2.091 178.462 176.300 0.117 0.000 0.992 181 D CA 0.841 54.856 54.000 0.025 0.000 0.833 181 D CB -0.088 40.774 40.800 0.104 0.000 0.954 181 D HN 0.032 nan 8.370 nan 0.000 0.455 182 S N 0.535 116.343 115.700 0.179 0.000 2.368 182 S HA -0.109 4.364 4.470 0.006 0.000 0.225 182 S C 2.111 176.750 174.600 0.064 0.000 1.030 182 S CA 0.854 59.156 58.200 0.169 0.000 0.999 182 S CB -0.137 63.157 63.200 0.157 0.000 0.844 182 S HN 0.303 nan 8.310 nan 0.000 0.459 183 M N 0.933 120.547 119.600 0.023 0.000 2.279 183 M HA -0.035 4.449 4.480 0.006 0.000 0.264 183 M C 2.398 178.753 176.300 0.091 0.000 1.062 183 M CA 1.318 56.647 55.300 0.049 0.000 1.099 183 M CB -0.816 31.808 32.600 0.040 0.000 1.394 183 M HN 0.450 nan 8.290 nan 0.000 0.426 184 G N -0.438 108.371 108.800 0.015 0.000 2.404 184 G HA2 -0.197 3.767 3.960 0.006 0.000 0.214 184 G HA3 -0.197 3.767 3.960 0.006 0.000 0.214 184 G C 1.094 175.982 174.900 -0.020 0.000 1.189 184 G CA 0.467 45.528 45.100 -0.064 0.000 0.789 184 G HN 0.297 nan 8.290 nan 0.000 0.533 185 Y N -0.328 120.010 120.300 0.063 0.000 2.193 185 Y HA -0.188 4.365 4.550 0.005 0.000 0.285 185 Y C 2.501 178.487 175.900 0.144 0.000 1.166 185 Y CA 1.247 59.395 58.100 0.080 0.000 1.181 185 Y CB -0.751 37.735 38.460 0.044 0.000 0.976 185 Y HN 0.327 nan 8.280 nan 0.000 0.520 186 Y N 1.007 121.399 120.300 0.153 0.000 2.133 186 Y HA -0.283 4.271 4.550 0.006 0.000 0.287 186 Y C 2.605 178.618 175.900 0.188 0.000 1.134 186 Y CA 1.948 60.125 58.100 0.128 0.000 1.133 186 Y CB -0.959 37.501 38.460 0.001 0.000 0.987 186 Y HN 0.159 nan 8.280 nan 0.000 0.502 187 Q N 1.113 120.858 119.800 -0.092 0.000 2.112 187 Q HA -0.248 4.096 4.340 0.006 0.000 0.206 187 Q C 2.350 178.290 176.000 -0.100 0.000 0.987 187 Q CA 2.551 58.237 55.803 -0.195 0.000 0.858 187 Q CB -0.444 28.248 28.738 -0.078 0.000 0.905 187 Q HN 0.566 nan 8.270 nan 0.000 0.420 188 K N -1.021 119.386 120.400 0.012 0.000 1.991 188 K HA -0.192 4.132 4.320 0.006 0.000 0.212 188 K C 1.965 178.624 176.600 0.099 0.000 1.049 188 K CA 1.547 57.864 56.287 0.049 0.000 0.932 188 K CB -0.597 31.964 32.500 0.101 0.000 0.717 188 K HN 0.307 nan 8.250 nan 0.000 0.441 189 F N 1.568 121.550 119.950 0.054 0.000 2.091 189 F HA -0.265 4.264 4.527 0.004 0.000 0.299 189 F C 1.851 177.698 175.800 0.077 0.000 1.103 189 F CA 1.415 59.505 58.000 0.149 0.000 1.228 189 F CB -0.532 38.575 39.000 0.178 0.000 0.984 189 F HN 0.107 nan 8.300 nan 0.000 0.477 190 L N 1.230 122.373 121.223 -0.133 0.000 2.043 190 L HA -0.280 4.064 4.340 0.006 0.000 0.212 190 L C 1.905 178.633 176.870 -0.236 0.000 1.075 190 L CA 2.068 56.733 54.840 -0.292 0.000 0.752 190 L CB -1.058 40.774 42.059 -0.378 0.000 0.891 190 L HN 0.190 nan 8.230 nan 0.000 0.432 191 N N -1.504 117.095 118.700 -0.169 0.000 2.415 191 N HA -0.104 4.640 4.740 0.006 0.000 0.176 191 N C 1.646 177.059 175.510 -0.161 0.000 1.042 191 N CA 0.598 53.565 53.050 -0.140 0.000 0.902 191 N CB -0.071 38.354 38.487 -0.104 0.000 0.986 191 N HN 0.545 nan 8.380 nan 0.000 0.447 192 Q N -0.832 118.857 119.800 -0.185 0.000 2.137 192 Q HA -0.018 4.326 4.340 0.006 0.000 0.198 192 Q C 0.693 176.398 176.000 -0.492 0.000 0.960 192 Q CA 1.183 56.806 55.803 -0.301 0.000 0.847 192 Q CB 0.207 28.791 28.738 -0.257 0.000 0.915 192 Q HN 0.370 nan 8.270 nan 0.000 0.448 193 Y N -0.595 119.522 120.300 -0.305 0.000 2.638 193 Y HA 0.275 4.830 4.550 0.007 0.000 0.275 193 Y C -0.081 175.654 175.900 -0.275 0.000 1.122 193 Y CA -0.228 57.695 58.100 -0.295 0.000 1.266 193 Y CB 1.004 39.215 38.460 -0.415 0.000 1.317 193 Y HN -0.189 nan 8.280 nan 0.000 0.501 194 K N 0.538 120.824 120.400 -0.191 0.000 3.353 194 K HA -0.116 4.208 4.320 0.006 0.000 0.272 194 K C -2.915 173.619 176.600 -0.109 0.000 1.071 194 K CA 0.286 56.483 56.287 -0.150 0.000 0.789 194 K CB -1.714 30.728 32.500 -0.095 0.000 1.325 194 K HN 0.262 nan 8.250 nan 0.000 0.464 195 P HA -0.045 nan 4.420 nan 0.000 0.260 195 P C 0.254 177.551 177.300 -0.005 0.000 1.207 195 P CA 0.436 63.506 63.100 -0.050 0.000 0.780 195 P CB 0.563 32.269 31.700 0.009 0.000 0.789 196 Q N 1.618 121.416 119.800 -0.003 0.000 2.472 196 Q HA -0.050 4.293 4.340 0.006 0.000 0.208 196 Q C 1.880 177.893 176.000 0.022 0.000 0.958 196 Q CA 0.830 56.638 55.803 0.008 0.000 0.932 196 Q CB -0.235 28.501 28.738 -0.002 0.000 1.007 196 Q HN 0.671 nan 8.270 nan 0.000 0.508 197 c N -1.072 117.542 118.600 0.023 0.000 2.500 197 c HA 0.120 4.694 4.570 0.006 0.000 0.273 197 c C 1.825 175.950 174.090 0.057 0.000 1.428 197 c CA -0.313 56.030 56.329 0.023 0.000 1.766 197 c CB -0.636 41.875 42.510 0.002 0.000 1.817 197 c HN 0.351 nan 8.230 nan 0.000 0.543 198 I N 0.359 120.978 120.570 0.082 0.000 3.793 198 I HA 0.214 4.387 4.170 0.006 0.000 0.315 198 I C 1.935 178.150 176.117 0.162 0.000 1.275 198 I CA 0.665 62.039 61.300 0.123 0.000 1.214 198 I CB -0.242 37.842 38.000 0.140 0.000 1.018 198 I HN 0.356 nan 8.210 nan 0.000 0.439 199 L N 0.215 121.516 121.223 0.131 0.000 2.130 199 L HA -0.002 4.342 4.340 0.006 0.000 0.200 199 L C 1.180 178.154 176.870 0.174 0.000 1.075 199 L CA 0.187 55.119 54.840 0.154 0.000 0.768 199 L CB -0.615 41.492 42.059 0.081 0.000 0.933 199 L HN 0.370 nan 8.230 nan 0.000 0.451 200 N N 1.847 120.591 118.700 0.073 0.000 2.353 200 N HA -0.079 4.664 4.740 0.006 0.000 0.248 200 N C -0.762 174.645 175.510 -0.173 0.000 1.240 200 N CA 0.130 53.165 53.050 -0.026 0.000 0.862 200 N CB 0.663 39.131 38.487 -0.031 0.000 1.086 200 N HN -0.020 nan 8.380 nan 0.000 0.453 201 K N 2.746 122.910 120.400 -0.394 0.000 2.227 201 K HA 0.419 4.743 4.320 0.006 0.000 0.280 201 K C -1.876 174.502 176.600 -0.369 0.000 1.041 201 K CA -1.309 54.499 56.287 -0.797 0.000 0.905 201 K CB 0.608 32.659 32.500 -0.748 0.000 1.068 201 K HN 0.503 nan 8.250 nan 0.000 0.470 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.030 63.100 -0.117 0.000 0.800 202 P CB 0.000 31.667 31.700 -0.054 0.000 0.726