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 2c9c_1_A DATA FIRST_RESID 8 DATA SEQUENCE LLGEANSFLE VLEQVSHLAP LDKPVLIIGE RGTGKELIAS RLHYLSSRWQ DATA SEQUENCE GPFISLNCAA LNENLLDSEL FGHEAXXXXX XXKRHPGRFE RADGGTLFLD DATA SEQUENCE ELATAPMMVQ EKLLRVIEYG ELERVGGSQP LQVNVRLVCA TNADLPAMVN DATA SEQUENCE EGTFRADLLD RLAFDVVQLP PLRERESDIM LMAEYFAIQM CREIKLPLFP DATA SEQUENCE GFTERARETL LNYRWPGNIA ELKNVVERSV YRHGTSDYPL DDIIIDPFKR DATA SEQUENCE RP 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.833 176.870 -0.061 0.000 1.165 8 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 8 L CB 0.000 42.154 42.059 0.158 0.000 0.961 9 L N 2.067 123.159 121.223 -0.218 0.000 2.375 9 L HA 0.956 5.293 4.340 -0.005 0.000 0.271 9 L C 0.695 177.345 176.870 -0.366 0.000 1.107 9 L CA -0.288 54.365 54.840 -0.313 0.000 0.806 9 L CB 1.352 43.116 42.059 -0.491 0.000 1.146 9 L HN 0.816 nan 8.230 nan 0.000 0.447 10 G N 1.710 110.369 108.800 -0.234 0.000 2.316 10 G HA2 0.083 4.041 3.960 -0.005 0.000 0.468 10 G HA3 0.083 4.041 3.960 -0.005 0.000 0.468 10 G C -0.586 174.339 174.900 0.042 0.000 1.523 10 G CA -0.659 44.296 45.100 -0.243 0.000 0.972 10 G HN 0.686 nan 8.290 nan 0.000 0.667 11 E N -0.293 119.923 120.200 0.026 0.000 2.702 11 E HA 0.412 4.759 4.350 -0.005 0.000 0.225 11 E C 1.067 177.709 176.600 0.070 0.000 0.942 11 E CA 0.119 56.559 56.400 0.066 0.000 1.210 11 E CB 1.423 31.132 29.700 0.015 0.000 1.143 11 E HN 1.017 nan 8.360 nan 0.000 0.544 12 A N 1.549 124.410 122.820 0.068 0.000 2.531 12 A HA 0.012 4.329 4.320 -0.005 0.000 0.236 12 A C 0.986 178.632 177.584 0.104 0.000 1.062 12 A CA -0.137 51.939 52.037 0.066 0.000 0.760 12 A CB 0.216 19.245 19.000 0.048 0.000 0.995 12 A HN 0.099 nan 8.150 nan 0.000 0.501 13 N N 1.349 120.086 118.700 0.062 0.000 2.120 13 N HA -0.180 4.558 4.740 -0.005 0.000 0.188 13 N C 2.206 177.749 175.510 0.055 0.000 1.024 13 N CA 1.845 54.924 53.050 0.048 0.000 0.852 13 N CB -0.491 38.013 38.487 0.028 0.000 1.003 13 N HN 0.853 nan 8.380 nan 0.000 0.424 14 S N 0.551 116.292 115.700 0.068 0.000 2.374 14 S HA -0.170 4.297 4.470 -0.005 0.000 0.227 14 S C 1.983 176.644 174.600 0.100 0.000 1.037 14 S CA 0.835 59.077 58.200 0.070 0.000 1.024 14 S CB -0.864 62.379 63.200 0.072 0.000 0.861 14 S HN 0.327 nan 8.310 nan 0.000 0.456 15 F N 2.591 122.531 119.950 -0.018 0.000 2.113 15 F HA 0.181 4.705 4.527 -0.005 0.000 0.297 15 F C 2.013 177.797 175.800 -0.025 0.000 1.103 15 F CA 0.893 58.879 58.000 -0.024 0.000 1.248 15 F CB -0.502 38.477 39.000 -0.035 0.000 0.999 15 F HN 0.121 nan 8.300 nan 0.000 0.475 16 L N 0.023 121.206 121.223 -0.066 0.000 2.079 16 L HA -0.230 4.107 4.340 -0.005 0.000 0.210 16 L C 2.315 179.090 176.870 -0.158 0.000 1.081 16 L CA 1.734 56.480 54.840 -0.157 0.000 0.752 16 L CB -0.864 41.177 42.059 -0.031 0.000 0.896 16 L HN 0.201 nan 8.230 nan 0.000 0.433 17 E N -0.343 119.804 120.200 -0.089 0.000 2.110 17 E HA -0.182 4.166 4.350 -0.005 0.000 0.193 17 E C 2.298 178.840 176.600 -0.097 0.000 0.988 17 E CA 1.136 57.498 56.400 -0.064 0.000 0.804 17 E CB -0.063 29.623 29.700 -0.024 0.000 0.745 17 E HN 0.270 nan 8.360 nan 0.000 0.458 18 V N 1.516 121.339 119.914 -0.153 0.000 2.343 18 V HA -0.263 3.854 4.120 -0.005 0.000 0.247 18 V C 2.270 178.227 176.094 -0.229 0.000 1.051 18 V CA 1.475 63.672 62.300 -0.171 0.000 1.036 18 V CB -0.404 31.306 31.823 -0.188 0.000 0.654 18 V HN 0.292 nan 8.190 nan 0.000 0.451 19 L N -0.255 120.747 121.223 -0.369 0.000 2.046 19 L HA -0.203 4.134 4.340 -0.005 0.000 0.208 19 L C 2.633 179.383 176.870 -0.200 0.000 1.077 19 L CA 1.938 56.587 54.840 -0.318 0.000 0.747 19 L CB -0.632 41.188 42.059 -0.398 0.000 0.896 19 L HN 0.384 nan 8.230 nan 0.000 0.432 20 E N 0.490 120.595 120.200 -0.159 0.000 2.058 20 E HA -0.298 4.049 4.350 -0.005 0.000 0.194 20 E C 2.172 178.745 176.600 -0.044 0.000 0.997 20 E CA 1.632 57.968 56.400 -0.107 0.000 0.801 20 E CB -0.137 29.544 29.700 -0.031 0.000 0.746 20 E HN 0.381 nan 8.360 nan 0.000 0.450 21 Q N -0.238 119.562 119.800 0.001 0.000 2.084 21 Q HA -0.147 4.190 4.340 -0.005 0.000 0.202 21 Q C 2.151 178.167 176.000 0.028 0.000 0.978 21 Q CA 1.913 57.751 55.803 0.059 0.000 0.844 21 Q CB -0.036 28.715 28.738 0.022 0.000 0.898 21 Q HN 0.289 nan 8.270 nan 0.000 0.426 22 V N 1.288 121.178 119.914 -0.040 0.000 2.392 22 V HA -0.273 3.844 4.120 -0.005 0.000 0.249 22 V C 2.501 178.554 176.094 -0.069 0.000 1.059 22 V CA 1.956 64.231 62.300 -0.042 0.000 1.051 22 V CB -0.718 31.061 31.823 -0.073 0.000 0.658 22 V HN 0.586 nan 8.190 nan 0.000 0.455 23 S N -0.906 114.695 115.700 -0.164 0.000 2.406 23 S HA -0.208 4.260 4.470 -0.005 0.000 0.228 23 S C 1.873 176.316 174.600 -0.262 0.000 1.020 23 S CA 1.162 59.214 58.200 -0.248 0.000 0.965 23 S CB -0.537 62.448 63.200 -0.357 0.000 0.798 23 S HN 0.708 nan 8.310 nan 0.000 0.488 24 H N 1.216 120.282 119.070 -0.006 0.000 2.436 24 H HA 0.266 4.819 4.556 -0.005 0.000 0.294 24 H C 2.060 177.412 175.328 0.039 0.000 1.048 24 H CA 1.133 57.189 56.048 0.014 0.000 1.353 24 H CB -0.224 29.547 29.762 0.015 0.000 1.414 24 H HN 0.378 nan 8.280 nan 0.000 0.536 25 L N 0.096 121.404 121.223 0.142 0.000 2.209 25 L HA 0.020 4.358 4.340 -0.005 0.000 0.207 25 L C 2.816 179.741 176.870 0.091 0.000 1.094 25 L CA 0.582 55.508 54.840 0.143 0.000 0.790 25 L CB -0.362 41.783 42.059 0.143 0.000 0.932 25 L HN 0.159 nan 8.230 nan 0.000 0.447 26 A N 1.238 124.088 122.820 0.050 0.000 1.903 26 A HA -0.182 4.135 4.320 -0.005 0.000 0.219 26 A C -0.209 177.393 177.584 0.030 0.000 1.191 26 A CA 2.020 54.075 52.037 0.030 0.000 0.638 26 A CB -1.906 17.092 19.000 -0.004 0.000 0.823 26 A HN 0.291 nan 8.150 nan 0.000 0.451 27 P HA 0.044 nan 4.420 nan 0.000 0.226 27 P C 0.161 177.474 177.300 0.021 0.000 1.153 27 P CA 0.556 63.672 63.100 0.027 0.000 0.777 27 P CB -0.106 31.613 31.700 0.031 0.000 0.794 28 L N -0.596 120.638 121.223 0.018 0.000 2.466 28 L HA 0.149 4.486 4.340 -0.005 0.000 0.257 28 L C 1.259 178.108 176.870 -0.035 0.000 1.189 28 L CA -0.039 54.785 54.840 -0.027 0.000 0.813 28 L CB 0.199 42.220 42.059 -0.064 0.000 1.118 28 L HN -0.294 nan 8.230 nan 0.000 0.471 29 D N -0.439 119.919 120.400 -0.071 0.000 2.349 29 D HA 0.027 4.665 4.640 -0.005 0.000 0.214 29 D C 0.208 176.455 176.300 -0.088 0.000 1.063 29 D CA 0.332 54.300 54.000 -0.053 0.000 0.847 29 D CB 0.311 41.088 40.800 -0.040 0.000 0.933 29 D HN 0.213 nan 8.370 nan 0.000 0.513 30 K N 2.025 122.307 120.400 -0.197 0.000 2.355 30 K HA 0.161 4.478 4.320 -0.005 0.000 0.270 30 K C -2.279 174.284 176.600 -0.062 0.000 1.003 30 K CA -1.545 54.577 56.287 -0.274 0.000 0.957 30 K CB 0.013 31.999 32.500 -0.857 0.000 0.939 30 K HN 0.065 nan 8.250 nan 0.000 0.482 31 P HA 0.084 nan 4.420 nan 0.000 0.271 31 P C -0.541 176.878 177.300 0.199 0.000 1.218 31 P CA -0.251 62.922 63.100 0.122 0.000 0.780 31 P CB 0.645 32.426 31.700 0.134 0.000 0.901 32 V N 3.616 123.641 119.914 0.184 0.000 2.588 32 V HA 0.287 4.404 4.120 -0.005 0.000 0.304 32 V C -0.039 176.154 176.094 0.166 0.000 1.042 32 V CA -0.788 61.626 62.300 0.191 0.000 0.877 32 V CB 1.812 33.739 31.823 0.175 0.000 0.996 32 V HN 0.395 nan 8.190 nan 0.000 0.425 33 L N 6.464 127.769 121.223 0.138 0.000 2.282 33 L HA 0.658 4.995 4.340 -0.005 0.000 0.288 33 L C -0.590 176.340 176.870 0.101 0.000 1.033 33 L CA 0.197 55.103 54.840 0.110 0.000 0.807 33 L CB 1.082 43.184 42.059 0.071 0.000 1.209 33 L HN 0.546 nan 8.230 nan 0.000 0.423 34 I N 6.308 126.951 120.570 0.123 0.000 2.362 34 I HA 0.371 4.539 4.170 -0.005 0.000 0.289 34 I C -0.661 175.510 176.117 0.090 0.000 0.994 34 I CA -0.545 60.823 61.300 0.115 0.000 1.158 34 I CB 1.428 39.527 38.000 0.164 0.000 1.315 34 I HN 0.374 nan 8.210 nan 0.000 0.451 35 I N 5.240 125.845 120.570 0.059 0.000 2.354 35 I HA 0.741 4.908 4.170 -0.005 0.000 0.292 35 I C 0.495 176.642 176.117 0.050 0.000 0.989 35 I CA -0.159 61.165 61.300 0.039 0.000 1.188 35 I CB 0.970 38.978 38.000 0.014 0.000 1.342 35 I HN 0.756 nan 8.210 nan 0.000 0.457 36 G N 5.151 113.982 108.800 0.052 0.000 2.387 36 G HA2 0.307 4.265 3.960 -0.005 0.000 0.294 36 G HA3 0.307 4.265 3.960 -0.005 0.000 0.294 36 G C -1.156 173.776 174.900 0.054 0.000 1.509 36 G CA -0.715 44.418 45.100 0.055 0.000 0.806 36 G HN 0.478 nan 8.290 nan 0.000 0.546 37 E N -0.288 119.942 120.200 0.049 0.000 2.397 37 E HA 0.324 4.671 4.350 -0.005 0.000 0.254 37 E C 0.795 177.430 176.600 0.058 0.000 1.231 37 E CA -0.507 55.921 56.400 0.046 0.000 0.954 37 E CB 0.625 30.349 29.700 0.041 0.000 1.024 37 E HN 0.629 nan 8.360 nan 0.000 0.481 38 R N -0.484 120.050 120.500 0.056 0.000 2.679 38 R HA 0.270 4.607 4.340 -0.005 0.000 0.268 38 R C 0.707 177.045 176.300 0.064 0.000 1.044 38 R CA 0.333 56.471 56.100 0.064 0.000 1.105 38 R CB -0.020 30.316 30.300 0.060 0.000 0.989 38 R HN 0.707 nan 8.270 nan 0.000 0.447 39 G N 1.178 110.017 108.800 0.065 0.000 2.143 39 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.248 39 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.248 39 G C 0.591 175.514 174.900 0.038 0.000 0.991 39 G CA 0.594 45.724 45.100 0.050 0.000 0.689 39 G HN 0.871 nan 8.290 nan 0.000 0.522 40 T N -2.732 111.852 114.554 0.050 0.000 3.086 40 T HA 0.469 4.816 4.350 -0.005 0.000 0.250 40 T C 2.069 176.800 174.700 0.051 0.000 1.074 40 T CA 1.351 63.476 62.100 0.042 0.000 0.988 40 T CB 0.665 69.566 68.868 0.055 0.000 0.988 40 T HN 2.104 nan 8.240 nan 0.000 0.530 41 G N 1.566 110.400 108.800 0.056 0.000 2.148 41 G HA2 -0.234 3.724 3.960 -0.005 0.000 0.203 41 G HA3 -0.234 3.724 3.960 -0.005 0.000 0.203 41 G C 0.799 175.729 174.900 0.050 0.000 0.993 41 G CA 0.198 45.334 45.100 0.060 0.000 0.661 41 G HN 0.472 nan 8.290 nan 0.000 0.518 42 K N 0.069 120.507 120.400 0.063 0.000 2.032 42 K HA -0.097 4.221 4.320 -0.005 0.000 0.209 42 K C 2.065 178.583 176.600 -0.137 0.000 1.048 42 K CA 1.595 57.916 56.287 0.057 0.000 0.927 42 K CB -0.110 32.504 32.500 0.189 0.000 0.712 42 K HN 0.525 nan 8.250 nan 0.000 0.441 43 E N 1.118 121.215 120.200 -0.171 0.000 2.150 43 E HA -0.149 4.198 4.350 -0.005 0.000 0.193 43 E C 1.980 178.412 176.600 -0.280 0.000 0.985 43 E CA 0.550 56.667 56.400 -0.472 0.000 0.814 43 E CB 0.064 29.695 29.700 -0.115 0.000 0.752 43 E HN 0.220 nan 8.360 nan 0.000 0.466 44 L N 0.664 121.810 121.223 -0.129 0.000 2.056 44 L HA -0.175 4.162 4.340 -0.005 0.000 0.207 44 L C 2.433 179.237 176.870 -0.111 0.000 1.078 44 L CA 0.430 55.210 54.840 -0.099 0.000 0.749 44 L CB -0.369 41.676 42.059 -0.023 0.000 0.901 44 L HN 0.270 nan 8.230 nan 0.000 0.433 45 I N 0.509 121.028 120.570 -0.084 0.000 2.163 45 I HA -0.290 3.877 4.170 -0.005 0.000 0.243 45 I C 2.880 178.938 176.117 -0.099 0.000 1.085 45 I CA 1.726 62.985 61.300 -0.068 0.000 1.347 45 I CB -1.474 36.513 38.000 -0.022 0.000 1.044 45 I HN 0.196 nan 8.210 nan 0.000 0.408 46 A N -0.002 122.703 122.820 -0.191 0.000 1.883 46 A HA -0.246 4.071 4.320 -0.005 0.000 0.217 46 A C 2.642 180.158 177.584 -0.114 0.000 1.186 46 A CA 2.326 54.286 52.037 -0.130 0.000 0.624 46 A CB -0.943 17.799 19.000 -0.429 0.000 0.822 46 A HN 0.424 nan 8.150 nan 0.000 0.444 47 S N -0.964 114.496 115.700 -0.400 0.000 2.368 47 S HA -0.208 4.259 4.470 -0.005 0.000 0.225 47 S C 2.227 176.744 174.600 -0.137 0.000 1.030 47 S CA 1.615 59.401 58.200 -0.690 0.000 0.999 47 S CB -0.364 62.495 63.200 -0.569 0.000 0.844 47 S HN 0.613 nan 8.310 nan 0.000 0.459 48 R N 0.198 120.655 120.500 -0.072 0.000 2.081 48 R HA -0.005 4.333 4.340 -0.005 0.000 0.235 48 R C 2.308 178.612 176.300 0.007 0.000 1.131 48 R CA 1.481 57.579 56.100 -0.003 0.000 0.960 48 R CB -0.413 29.862 30.300 -0.042 0.000 0.856 48 R HN 0.433 nan 8.270 nan 0.000 0.436 49 L N -0.618 120.606 121.223 0.002 0.000 2.079 49 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 49 L C 2.553 179.453 176.870 0.050 0.000 1.081 49 L CA 1.787 56.648 54.840 0.035 0.000 0.752 49 L CB -0.602 41.501 42.059 0.073 0.000 0.896 49 L HN 0.366 nan 8.230 nan 0.000 0.433 50 H N -0.850 118.184 119.070 -0.060 0.000 2.326 50 H HA -0.195 4.359 4.556 -0.004 0.000 0.301 50 H C 1.959 177.195 175.328 -0.152 0.000 1.081 50 H CA 1.899 57.869 56.048 -0.130 0.000 1.334 50 H CB -0.204 29.402 29.762 -0.260 0.000 1.385 50 H HN 0.289 nan 8.280 nan 0.000 0.504 51 Y N -0.486 119.771 120.300 -0.071 0.000 2.516 51 Y HA 0.051 4.599 4.550 -0.005 0.000 0.291 51 Y C 1.984 177.828 175.900 -0.093 0.000 1.131 51 Y CA 0.337 58.401 58.100 -0.059 0.000 1.281 51 Y CB 0.289 38.739 38.460 -0.016 0.000 1.013 51 Y HN 0.187 nan 8.280 nan 0.000 0.554 52 L N -0.540 120.690 121.223 0.011 0.000 2.567 52 L HA 0.053 4.390 4.340 -0.005 0.000 0.225 52 L C 1.194 178.044 176.870 -0.034 0.000 1.119 52 L CA -0.070 54.742 54.840 -0.046 0.000 0.871 52 L CB -0.222 41.806 42.059 -0.052 0.000 1.036 52 L HN 0.122 nan 8.230 nan 0.000 0.459 53 S N -1.489 114.202 115.700 -0.014 0.000 2.713 53 S HA 0.105 4.573 4.470 -0.005 0.000 0.277 53 S C 1.280 175.947 174.600 0.111 0.000 1.168 53 S CA -0.045 58.166 58.200 0.018 0.000 0.994 53 S CB 1.413 64.610 63.200 -0.005 0.000 1.054 53 S HN 0.188 nan 8.310 nan 0.000 0.555 54 S N -0.227 115.535 115.700 0.103 0.000 2.561 54 S HA 0.052 4.519 4.470 -0.005 0.000 0.225 54 S C 1.174 175.822 174.600 0.080 0.000 0.977 54 S CA -0.073 58.226 58.200 0.164 0.000 0.926 54 S CB -0.506 62.747 63.200 0.088 0.000 0.769 54 S HN 0.725 nan 8.310 nan 0.000 0.533 55 R N 0.850 121.343 120.500 -0.011 0.000 2.356 55 R HA 0.185 4.522 4.340 -0.005 0.000 0.234 55 R C 1.669 177.775 176.300 -0.323 0.000 0.929 55 R CA 0.319 56.343 56.100 -0.125 0.000 1.084 55 R CB -0.266 30.020 30.300 -0.022 0.000 1.105 55 R HN 0.764 nan 8.270 nan 0.000 0.515 56 W N 1.024 122.097 121.300 -0.380 0.000 2.341 56 W HA -0.220 4.437 4.660 -0.005 0.000 0.283 56 W C 0.526 176.935 176.519 -0.184 0.000 1.215 56 W CA 0.832 57.872 57.345 -0.509 0.000 1.211 56 W CB -0.486 28.859 29.460 -0.192 0.000 1.131 56 W HN 0.185 nan 8.180 nan 0.000 0.552 57 Q N 0.678 119.971 119.800 -0.845 0.000 2.424 57 Q HA 0.142 4.480 4.340 -0.005 0.000 0.204 57 Q C 1.605 177.474 176.000 -0.219 0.000 0.933 57 Q CA 0.499 55.916 55.803 -0.643 0.000 0.929 57 Q CB 0.156 28.344 28.738 -0.917 0.000 1.037 57 Q HN 0.226 nan 8.270 nan 0.000 0.511 58 G N 2.365 111.100 108.800 -0.108 0.000 2.588 58 G HA2 0.220 4.177 3.960 -0.005 0.000 0.278 58 G HA3 0.220 4.177 3.960 -0.005 0.000 0.278 58 G C -2.449 172.523 174.900 0.121 0.000 1.307 58 G CA -0.917 44.198 45.100 0.025 0.000 1.016 58 G HN -0.030 nan 8.290 nan 0.000 0.503 59 P HA 0.183 nan 4.420 nan 0.000 0.275 59 P C -1.260 175.902 177.300 -0.229 0.000 1.227 59 P CA -0.179 62.899 63.100 -0.038 0.000 0.781 59 P CB 0.930 32.598 31.700 -0.052 0.000 0.906 60 F N 4.553 124.234 119.950 -0.447 0.000 2.347 60 F HA 0.402 4.927 4.527 -0.003 0.000 0.366 60 F C -0.775 174.898 175.800 -0.211 0.000 1.107 60 F CA -1.002 56.674 58.000 -0.540 0.000 1.058 60 F CB 0.373 39.019 39.000 -0.590 0.000 1.236 60 F HN 0.069 nan 8.300 nan 0.000 0.456 61 I N 4.891 125.035 120.570 -0.710 0.000 2.441 61 I HA 0.422 4.589 4.170 -0.005 0.000 0.295 61 I C -0.190 175.538 176.117 -0.648 0.000 0.994 61 I CA -0.482 60.513 61.300 -0.508 0.000 1.144 61 I CB 1.589 39.385 38.000 -0.341 0.000 1.314 61 I HN 0.620 nan 8.210 nan 0.000 0.445 62 S N 6.505 121.973 115.700 -0.386 0.000 2.570 62 S HA 0.885 5.352 4.470 -0.005 0.000 0.286 62 S C -1.211 173.298 174.600 -0.153 0.000 1.099 62 S CA -0.671 57.401 58.200 -0.212 0.000 0.913 62 S CB 2.681 65.913 63.200 0.054 0.000 1.085 62 S HN 0.475 nan 8.310 nan 0.000 0.480 63 L N 1.812 122.920 121.223 -0.191 0.000 2.526 63 L HA 0.593 4.930 4.340 -0.005 0.000 0.263 63 L C -1.433 175.321 176.870 -0.193 0.000 0.943 63 L CA -0.312 54.426 54.840 -0.170 0.000 0.859 63 L CB 2.046 43.985 42.059 -0.200 0.000 1.313 63 L HN 0.907 nan 8.230 nan 0.000 0.406 64 N N 2.849 121.483 118.700 -0.110 0.000 2.469 64 N HA 0.232 4.969 4.740 -0.005 0.000 0.239 64 N C 0.713 176.178 175.510 -0.075 0.000 1.053 64 N CA -0.142 52.854 53.050 -0.090 0.000 0.937 64 N CB 0.731 39.199 38.487 -0.032 0.000 1.163 64 N HN 0.769 nan 8.380 nan 0.000 0.509 65 C N 1.740 120.988 119.300 -0.087 0.000 2.422 65 C HA -0.081 4.377 4.460 -0.005 0.000 0.279 65 C C 2.389 177.365 174.990 -0.023 0.000 1.305 65 C CA 0.862 59.848 59.018 -0.054 0.000 1.757 65 C CB -1.209 26.507 27.740 -0.040 0.000 1.962 65 C HN 0.859 nan 8.230 nan 0.000 0.499 66 A N 0.140 122.950 122.820 -0.017 0.000 2.168 66 A HA 0.317 4.635 4.320 -0.005 0.000 0.215 66 A C 2.192 179.775 177.584 -0.002 0.000 1.152 66 A CA 1.335 53.371 52.037 -0.002 0.000 0.716 66 A CB -0.412 18.590 19.000 0.003 0.000 0.794 66 A HN 0.550 nan 8.150 nan 0.000 0.465 67 A N -0.804 122.011 122.820 -0.008 0.000 2.119 67 A HA 0.414 4.731 4.320 -0.005 0.000 0.216 67 A C 0.782 178.363 177.584 -0.004 0.000 1.152 67 A CA 0.417 52.452 52.037 -0.004 0.000 0.708 67 A CB -0.154 18.843 19.000 -0.006 0.000 0.805 67 A HN 0.416 nan 8.150 nan 0.000 0.460 68 L N 0.588 121.808 121.223 -0.006 0.000 2.362 68 L HA 0.309 4.646 4.340 -0.005 0.000 0.271 68 L C -0.383 176.488 176.870 0.001 0.000 1.002 68 L CA -1.143 53.694 54.840 -0.004 0.000 0.818 68 L CB 1.818 43.872 42.059 -0.008 0.000 1.298 68 L HN 0.410 nan 8.230 nan 0.000 0.420 69 N N 0.043 118.743 118.700 0.000 0.000 2.326 69 N HA -0.064 4.673 4.740 -0.005 0.000 0.239 69 N C 0.671 176.186 175.510 0.009 0.000 1.301 69 N CA -0.293 52.759 53.050 0.003 0.000 0.909 69 N CB 0.588 39.074 38.487 -0.001 0.000 1.156 69 N HN 0.721 nan 8.380 nan 0.000 0.462 70 E N -0.048 120.160 120.200 0.013 0.000 2.097 70 E HA -0.329 4.018 4.350 -0.005 0.000 0.196 70 E C 0.783 177.400 176.600 0.029 0.000 1.000 70 E CA 1.532 57.947 56.400 0.024 0.000 0.804 70 E CB -0.070 29.643 29.700 0.021 0.000 0.740 70 E HN 0.605 nan 8.360 nan 0.000 0.454 71 N N 0.254 118.961 118.700 0.013 0.000 2.250 71 N HA -0.116 4.621 4.740 -0.005 0.000 0.181 71 N C 1.765 177.275 175.510 0.000 0.000 1.017 71 N CA 0.591 53.645 53.050 0.007 0.000 0.866 71 N CB -0.324 38.154 38.487 -0.015 0.000 0.985 71 N HN 0.191 nan 8.380 nan 0.000 0.429 72 L N 1.168 122.386 121.223 -0.009 0.000 2.093 72 L HA 0.021 4.358 4.340 -0.005 0.000 0.208 72 L C 1.996 178.873 176.870 0.013 0.000 1.085 72 L CA 1.058 55.892 54.840 -0.010 0.000 0.755 72 L CB -0.979 41.070 42.059 -0.016 0.000 0.904 72 L HN 0.056 nan 8.230 nan 0.000 0.435 73 L N -0.285 120.947 121.223 0.014 0.000 2.017 73 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 73 L C 2.253 179.136 176.870 0.022 0.000 1.073 73 L CA 2.101 56.945 54.840 0.007 0.000 0.745 73 L CB -1.010 41.057 42.059 0.014 0.000 0.894 73 L HN 0.367 nan 8.230 nan 0.000 0.432 74 D N -1.040 119.415 120.400 0.092 0.000 2.106 74 D HA -0.201 4.437 4.640 -0.005 0.000 0.191 74 D C 2.122 178.544 176.300 0.204 0.000 0.997 74 D CA 1.749 55.879 54.000 0.217 0.000 0.834 74 D CB -0.041 40.874 40.800 0.193 0.000 0.956 74 D HN 0.411 nan 8.370 nan 0.000 0.448 75 S N -0.135 115.643 115.700 0.131 0.000 2.368 75 S HA -0.113 4.354 4.470 -0.005 0.000 0.225 75 S C 1.753 176.476 174.600 0.204 0.000 1.030 75 S CA 0.790 59.104 58.200 0.190 0.000 0.999 75 S CB -0.151 63.099 63.200 0.083 0.000 0.844 75 S HN 0.276 nan 8.310 nan 0.000 0.459 76 E N 1.155 121.419 120.200 0.107 0.000 2.072 76 E HA 0.005 4.352 4.350 -0.005 0.000 0.191 76 E C 2.061 178.615 176.600 -0.077 0.000 0.985 76 E CA 0.691 57.133 56.400 0.070 0.000 0.801 76 E CB -0.295 29.420 29.700 0.024 0.000 0.750 76 E HN 0.447 nan 8.360 nan 0.000 0.452 77 L N -0.940 120.145 121.223 -0.231 0.000 2.023 77 L HA -0.067 4.270 4.340 -0.005 0.000 0.205 77 L C 1.978 178.589 176.870 -0.432 0.000 1.073 77 L CA 1.032 55.584 54.840 -0.480 0.000 0.745 77 L CB -0.276 41.184 42.059 -0.997 0.000 0.900 77 L HN 0.076 nan 8.230 nan 0.000 0.435 78 F N -0.504 119.535 119.950 0.148 0.000 2.721 78 F HA 0.382 4.905 4.527 -0.008 0.000 0.301 78 F C 1.368 177.210 175.800 0.070 0.000 1.096 78 F CA 0.175 58.232 58.000 0.095 0.000 1.308 78 F CB -0.013 39.014 39.000 0.044 0.000 1.086 78 F HN 0.132 nan 8.300 nan 0.000 0.587 79 G N 1.095 109.997 108.800 0.171 0.000 2.795 79 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.664 79 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.664 79 G C -1.095 173.967 174.900 0.271 0.000 1.381 79 G CA -0.385 44.789 45.100 0.123 0.000 0.853 79 G HN 0.705 nan 8.290 nan 0.000 0.545 80 H N -1.202 117.933 119.070 0.108 0.000 3.014 80 H HA 0.801 5.358 4.556 0.003 0.000 0.337 80 H C -0.303 175.078 175.328 0.088 0.000 1.320 80 H CA -0.237 55.873 56.048 0.103 0.000 1.128 80 H CB 1.260 31.089 29.762 0.113 0.000 1.862 80 H HN 0.647 nan 8.280 nan 0.000 0.536 81 E N 0.360 120.621 120.200 0.102 0.000 2.808 81 E HA 0.636 4.983 4.350 -0.005 0.000 0.213 81 E C 0.029 176.696 176.600 0.111 0.000 0.784 81 E CA -0.533 55.889 56.400 0.037 0.000 1.154 81 E CB 1.049 30.771 29.700 0.037 0.000 1.693 81 E HN 0.903 nan 8.360 nan 0.000 0.422 91 R N -0.887 119.587 120.500 -0.043 0.000 6.245 91 R HA 0.065 4.402 4.340 -0.005 0.000 0.243 91 R C -1.884 174.355 176.300 -0.102 0.000 0.902 91 R CA -0.817 55.230 56.100 -0.088 0.000 1.554 91 R CB -0.468 29.794 30.300 -0.064 0.000 1.190 91 R HN 0.547 nan 8.270 nan 0.000 0.788 92 H N 3.980 122.842 119.070 -0.347 0.000 2.641 92 H HA 0.506 5.060 4.556 -0.004 0.000 0.295 92 H C -2.400 172.835 175.328 -0.155 0.000 1.070 92 H CA -1.879 53.994 56.048 -0.291 0.000 1.257 92 H CB 1.414 30.890 29.762 -0.478 0.000 1.393 92 H HN 0.419 nan 8.280 nan 0.000 0.464 93 P HA 0.179 nan 4.420 nan 0.000 0.271 93 P C 0.373 177.389 177.300 -0.474 0.000 1.216 93 P CA -0.063 62.837 63.100 -0.333 0.000 0.771 93 P CB 1.260 32.847 31.700 -0.188 0.000 0.864 94 G N 2.554 111.214 108.800 -0.234 0.000 2.563 94 G HA2 0.077 4.034 3.960 -0.005 0.000 0.283 94 G HA3 0.077 4.034 3.960 -0.005 0.000 0.283 94 G C 0.901 175.728 174.900 -0.122 0.000 1.309 94 G CA -0.497 44.506 45.100 -0.162 0.000 1.022 94 G HN 0.298 nan 8.290 nan 0.000 0.501 95 R N -0.759 119.662 120.500 -0.132 0.000 2.152 95 R HA -0.032 4.305 4.340 -0.005 0.000 0.232 95 R C 2.131 178.314 176.300 -0.194 0.000 1.117 95 R CA 0.819 56.806 56.100 -0.190 0.000 0.981 95 R CB -0.654 29.481 30.300 -0.276 0.000 0.870 95 R HN 0.549 nan 8.270 nan 0.000 0.451 96 F N 1.510 121.383 119.950 -0.129 0.000 2.186 96 F HA -0.101 4.422 4.527 -0.006 0.000 0.299 96 F C 2.320 178.089 175.800 -0.053 0.000 1.090 96 F CA 1.253 59.210 58.000 -0.072 0.000 1.307 96 F CB -0.035 38.954 39.000 -0.018 0.000 1.019 96 F HN 0.080 nan 8.300 nan 0.000 0.489 97 E N -0.115 120.159 120.200 0.124 0.000 2.051 97 E HA -0.192 4.155 4.350 -0.005 0.000 0.192 97 E C 2.156 178.752 176.600 -0.005 0.000 0.991 97 E CA 1.106 57.532 56.400 0.044 0.000 0.799 97 E CB -0.161 29.541 29.700 0.004 0.000 0.748 97 E HN 0.363 nan 8.360 nan 0.000 0.449 98 R N 0.210 120.682 120.500 -0.046 0.000 2.189 98 R HA 0.035 4.372 4.340 -0.005 0.000 0.218 98 R C 1.864 178.121 176.300 -0.071 0.000 1.074 98 R CA 0.859 56.921 56.100 -0.064 0.000 0.991 98 R CB 0.026 30.274 30.300 -0.087 0.000 0.883 98 R HN 0.059 nan 8.270 nan 0.000 0.457 99 A N 1.064 123.833 122.820 -0.085 0.000 2.275 99 A HA -0.025 4.293 4.320 -0.005 0.000 0.212 99 A C 0.033 177.598 177.584 -0.032 0.000 1.201 99 A CA -0.287 51.689 52.037 -0.102 0.000 0.843 99 A CB -0.095 18.789 19.000 -0.193 0.000 0.873 99 A HN 0.150 nan 8.150 nan 0.000 0.492 100 D N -0.302 120.099 120.400 0.001 0.000 2.531 100 D HA 0.320 4.957 4.640 -0.005 0.000 0.239 100 D C 1.386 177.692 176.300 0.011 0.000 1.144 100 D CA 1.858 55.872 54.000 0.024 0.000 0.869 100 D CB 0.082 40.896 40.800 0.023 0.000 1.160 100 D HN 0.522 nan 8.370 nan 0.000 0.484 101 G N 1.999 110.811 108.800 0.019 0.000 2.159 101 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.256 101 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.256 101 G C 0.582 175.499 174.900 0.028 0.000 0.977 101 G CA 0.316 45.422 45.100 0.011 0.000 0.652 101 G HN 0.973 nan 8.290 nan 0.000 0.531 102 G N -1.962 106.864 108.800 0.044 0.000 3.137 102 G HA2 0.735 4.692 3.960 -0.005 0.000 0.196 102 G HA3 0.735 4.692 3.960 -0.005 0.000 0.196 102 G C -0.851 174.101 174.900 0.087 0.000 1.135 102 G CA 0.601 45.762 45.100 0.102 0.000 0.803 102 G HN 0.797 nan 8.290 nan 0.000 0.619 103 T N 0.542 115.110 114.554 0.023 0.000 2.848 103 T HA 0.527 4.875 4.350 -0.005 0.000 0.285 103 T C -1.448 173.128 174.700 -0.206 0.000 0.995 103 T CA -0.215 61.898 62.100 0.021 0.000 0.970 103 T CB 1.845 70.853 68.868 0.233 0.000 0.976 103 T HN 0.450 nan 8.240 nan 0.000 0.441 104 L N 4.134 125.234 121.223 -0.204 0.000 2.287 104 L HA 0.701 5.038 4.340 -0.005 0.000 0.287 104 L C -1.339 175.407 176.870 -0.207 0.000 1.022 104 L CA -0.905 53.729 54.840 -0.342 0.000 0.814 104 L CB 0.603 42.358 42.059 -0.506 0.000 1.217 104 L HN 0.622 nan 8.230 nan 0.000 0.420 105 F N 6.496 126.192 119.950 -0.423 0.000 2.385 105 F HA 0.544 5.069 4.527 -0.003 0.000 0.360 105 F C -1.199 174.487 175.800 -0.191 0.000 1.122 105 F CA -0.978 56.885 58.000 -0.229 0.000 1.090 105 F CB 0.710 39.607 39.000 -0.172 0.000 1.150 105 F HN 0.329 nan 8.300 nan 0.000 0.472 106 L N 6.346 127.190 121.223 -0.631 0.000 2.283 106 L HA 0.292 4.629 4.340 -0.005 0.000 0.281 106 L C -0.378 176.039 176.870 -0.754 0.000 1.033 106 L CA -0.700 53.788 54.840 -0.586 0.000 0.848 106 L CB 0.792 42.683 42.059 -0.280 0.000 1.226 106 L HN 0.526 nan 8.230 nan 0.000 0.429 107 D N 2.550 122.456 120.400 -0.824 0.000 2.312 107 D HA 0.135 4.773 4.640 -0.005 0.000 0.248 107 D C 0.283 176.453 176.300 -0.217 0.000 1.086 107 D CA 0.078 53.766 54.000 -0.519 0.000 0.948 107 D CB 0.870 41.469 40.800 -0.335 0.000 1.162 107 D HN 0.533 nan 8.370 nan 0.000 0.446 108 E N 0.099 120.237 120.200 -0.104 0.000 2.416 108 E HA -0.251 4.096 4.350 -0.005 0.000 0.249 108 E C 0.881 177.468 176.600 -0.021 0.000 1.124 108 E CA -0.006 56.370 56.400 -0.041 0.000 0.732 108 E CB -1.244 28.440 29.700 -0.028 0.000 1.286 108 E HN 0.372 nan 8.360 nan 0.000 0.394 109 L N -0.046 121.164 121.223 -0.022 0.000 2.079 109 L HA -0.164 4.173 4.340 -0.005 0.000 0.210 109 L C 2.278 179.238 176.870 0.150 0.000 1.081 109 L CA 2.611 57.483 54.840 0.053 0.000 0.752 109 L CB -0.324 41.765 42.059 0.050 0.000 0.896 109 L HN 0.365 nan 8.230 nan 0.000 0.433 110 A N -1.459 121.402 122.820 0.068 0.000 2.172 110 A HA -0.144 4.173 4.320 -0.005 0.000 0.216 110 A C 2.185 179.854 177.584 0.141 0.000 1.154 110 A CA 1.609 53.709 52.037 0.104 0.000 0.701 110 A CB -1.191 17.795 19.000 -0.023 0.000 0.789 110 A HN 0.653 nan 8.150 nan 0.000 0.465 111 T N -2.707 111.901 114.554 0.090 0.000 3.113 111 T HA 0.471 4.818 4.350 -0.005 0.000 0.256 111 T C 0.808 175.555 174.700 0.078 0.000 1.131 111 T CA 0.411 62.553 62.100 0.071 0.000 1.074 111 T CB -0.460 68.431 68.868 0.038 0.000 0.944 111 T HN 0.596 nan 8.240 nan 0.000 0.516 112 A N 3.326 126.210 122.820 0.107 0.000 2.488 112 A HA 0.528 4.845 4.320 -0.005 0.000 0.249 112 A C -2.198 175.427 177.584 0.068 0.000 1.083 112 A CA -1.339 50.749 52.037 0.086 0.000 0.768 112 A CB -0.144 18.919 19.000 0.105 0.000 1.017 112 A HN 0.298 nan 8.150 nan 0.000 0.496 113 P HA 0.050 nan 4.420 nan 0.000 0.270 113 P C 1.123 178.422 177.300 -0.002 0.000 1.223 113 P CA -0.366 62.750 63.100 0.027 0.000 0.785 113 P CB 0.299 32.016 31.700 0.028 0.000 0.923 114 M N 0.512 120.098 119.600 -0.023 0.000 2.149 114 M HA -0.141 4.336 4.480 -0.005 0.000 0.261 114 M C 1.982 178.250 176.300 -0.053 0.000 1.064 114 M CA 2.000 57.262 55.300 -0.063 0.000 1.102 114 M CB -1.406 31.163 32.600 -0.051 0.000 1.369 114 M HN 0.495 nan 8.290 nan 0.000 0.408 115 M N -0.040 119.546 119.600 -0.023 0.000 2.080 115 M HA -0.186 4.291 4.480 -0.005 0.000 0.260 115 M C 1.970 178.267 176.300 -0.005 0.000 1.068 115 M CA 1.648 56.935 55.300 -0.021 0.000 1.109 115 M CB -0.044 32.552 32.600 -0.006 0.000 1.342 115 M HN 0.058 nan 8.290 nan 0.000 0.405 116 V N 0.631 120.577 119.914 0.054 0.000 2.358 116 V HA -0.289 3.829 4.120 -0.005 0.000 0.246 116 V C 2.233 178.392 176.094 0.108 0.000 1.047 116 V CA 1.951 64.347 62.300 0.159 0.000 1.035 116 V CB -0.871 31.064 31.823 0.187 0.000 0.658 116 V HN 0.573 nan 8.190 nan 0.000 0.452 117 Q N -0.565 119.234 119.800 -0.002 0.000 2.061 117 Q HA -0.255 4.082 4.340 -0.005 0.000 0.204 117 Q C 2.475 178.425 176.000 -0.083 0.000 0.984 117 Q CA 1.816 57.563 55.803 -0.093 0.000 0.846 117 Q CB -0.247 28.309 28.738 -0.304 0.000 0.902 117 Q HN 0.581 nan 8.270 nan 0.000 0.421 118 E N 1.191 121.336 120.200 -0.092 0.000 2.077 118 E HA -0.193 4.155 4.350 -0.005 0.000 0.193 118 E C 1.605 178.142 176.600 -0.106 0.000 0.989 118 E CA 1.179 57.524 56.400 -0.091 0.000 0.800 118 E CB 0.147 29.796 29.700 -0.085 0.000 0.746 118 E HN 0.285 nan 8.360 nan 0.000 0.452 119 K N 0.227 120.533 120.400 -0.157 0.000 2.211 119 K HA -0.124 4.193 4.320 -0.005 0.000 0.203 119 K C 2.159 178.602 176.600 -0.261 0.000 1.050 119 K CA 0.503 56.581 56.287 -0.349 0.000 0.945 119 K CB -0.071 31.969 32.500 -0.767 0.000 0.732 119 K HN 0.049 nan 8.250 nan 0.000 0.451 120 L N 1.326 122.552 121.223 0.005 0.000 2.056 120 L HA -0.100 4.237 4.340 -0.005 0.000 0.207 120 L C 1.999 178.893 176.870 0.040 0.000 1.078 120 L CA 1.267 56.197 54.840 0.150 0.000 0.749 120 L CB -0.561 41.640 42.059 0.238 0.000 0.901 120 L HN 0.094 nan 8.230 nan 0.000 0.433 121 L N 0.258 121.482 121.223 0.000 0.000 2.042 121 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 121 L C 2.893 179.746 176.870 -0.028 0.000 1.076 121 L CA 2.663 57.495 54.840 -0.012 0.000 0.749 121 L CB -1.142 40.903 42.059 -0.024 0.000 0.893 121 L HN 0.317 nan 8.230 nan 0.000 0.432 122 R N -1.035 119.447 120.500 -0.029 0.000 2.120 122 R HA -0.033 4.305 4.340 -0.005 0.000 0.234 122 R C 2.111 178.416 176.300 0.008 0.000 1.123 122 R CA 1.886 58.010 56.100 0.040 0.000 0.975 122 R CB -1.970 28.323 30.300 -0.012 0.000 0.866 122 R HN 0.444 nan 8.270 nan 0.000 0.446 123 V N 0.704 120.557 119.914 -0.103 0.000 2.591 123 V HA -0.065 4.052 4.120 -0.005 0.000 0.249 123 V C 2.440 178.477 176.094 -0.094 0.000 1.053 123 V CA 1.437 63.638 62.300 -0.166 0.000 1.068 123 V CB -0.313 31.238 31.823 -0.452 0.000 0.689 123 V HN 0.517 nan 8.190 nan 0.000 0.462 124 I N -0.175 120.364 120.570 -0.051 0.000 2.315 124 I HA -0.188 3.979 4.170 -0.005 0.000 0.248 124 I C 2.546 178.606 176.117 -0.095 0.000 1.117 124 I CA 1.538 62.827 61.300 -0.020 0.000 1.404 124 I CB -0.206 37.806 38.000 0.020 0.000 1.071 124 I HN 0.369 nan 8.210 nan 0.000 0.419 125 E N -0.098 119.988 120.200 -0.190 0.000 2.086 125 E HA -0.124 4.223 4.350 -0.005 0.000 0.190 125 E C 0.790 177.057 176.600 -0.555 0.000 0.975 125 E CA 1.067 57.197 56.400 -0.449 0.000 0.813 125 E CB 0.286 29.547 29.700 -0.731 0.000 0.768 125 E HN 0.465 nan 8.360 nan 0.000 0.457 126 Y N -1.013 119.263 120.300 -0.040 0.000 2.682 126 Y HA 0.300 4.846 4.550 -0.005 0.000 0.251 126 Y C 1.015 176.887 175.900 -0.046 0.000 1.172 126 Y CA 0.050 58.125 58.100 -0.042 0.000 1.186 126 Y CB 1.117 39.546 38.460 -0.052 0.000 1.216 126 Y HN 0.042 nan 8.280 nan 0.000 0.540 127 G N 1.578 110.402 108.800 0.039 0.000 2.420 127 G HA2 -0.318 3.640 3.960 -0.005 0.000 0.305 127 G HA3 -0.318 3.640 3.960 -0.005 0.000 0.305 127 G C 0.129 175.034 174.900 0.009 0.000 0.971 127 G CA 1.208 46.318 45.100 0.017 0.000 0.843 127 G HN 0.559 nan 8.290 nan 0.000 0.512 128 E N -1.376 118.823 120.200 -0.001 0.000 2.408 128 E HA 0.730 5.078 4.350 -0.005 0.000 0.275 128 E C -0.853 175.706 176.600 -0.068 0.000 0.935 128 E CA -1.443 54.943 56.400 -0.023 0.000 0.775 128 E CB 1.464 31.160 29.700 -0.008 0.000 1.277 128 E HN 0.126 nan 8.360 nan 0.000 0.455 129 L N 2.366 123.557 121.223 -0.053 0.000 2.319 129 L HA 0.337 4.674 4.340 -0.005 0.000 0.281 129 L C 0.015 176.860 176.870 -0.042 0.000 1.005 129 L CA -0.780 54.030 54.840 -0.051 0.000 0.828 129 L CB 1.379 43.449 42.059 0.018 0.000 1.227 129 L HN 0.676 nan 8.230 nan 0.000 0.415 130 E N 3.383 123.540 120.200 -0.071 0.000 2.345 130 E HA 0.527 4.874 4.350 -0.005 0.000 0.259 130 E C -0.693 175.891 176.600 -0.027 0.000 1.117 130 E CA -0.990 55.378 56.400 -0.054 0.000 0.913 130 E CB 1.290 30.946 29.700 -0.073 0.000 1.057 130 E HN 0.258 nan 8.360 nan 0.000 0.432 131 R N 0.905 121.394 120.500 -0.019 0.000 2.670 131 R HA 0.355 4.692 4.340 -0.005 0.000 0.289 131 R C -1.171 175.127 176.300 -0.003 0.000 0.965 131 R CA -1.290 54.809 56.100 -0.001 0.000 0.899 131 R CB 2.058 32.358 30.300 0.000 0.000 1.173 131 R HN 0.494 nan 8.270 nan 0.000 0.456 132 V N 3.050 122.971 119.914 0.012 0.000 2.439 132 V HA 0.583 4.700 4.120 -0.005 0.000 0.271 132 V C 1.144 177.244 176.094 0.010 0.000 1.040 132 V CA 0.757 63.065 62.300 0.012 0.000 1.002 132 V CB 0.332 32.172 31.823 0.029 0.000 1.000 132 V HN 0.996 nan 8.190 nan 0.000 0.477 133 G N 4.462 113.263 108.800 0.002 0.000 2.280 133 G HA2 0.184 4.141 3.960 -0.005 0.000 0.277 133 G HA3 0.184 4.141 3.960 -0.005 0.000 0.277 133 G C 0.496 175.393 174.900 -0.004 0.000 1.288 133 G CA -0.188 44.913 45.100 0.001 0.000 1.075 133 G HN 0.987 nan 8.290 nan 0.000 0.480 134 G N 0.102 108.899 108.800 -0.004 0.000 2.813 134 G HA2 0.565 4.522 3.960 -0.005 0.000 0.209 134 G HA3 0.565 4.522 3.960 -0.005 0.000 0.209 134 G C 1.068 175.963 174.900 -0.008 0.000 1.150 134 G CA 1.826 46.922 45.100 -0.007 0.000 0.785 134 G HN 1.959 nan 8.290 nan 0.000 0.535 135 S N 0.988 116.684 115.700 -0.006 0.000 2.516 135 S HA 0.431 4.898 4.470 -0.005 0.000 0.282 135 S C 0.641 175.235 174.600 -0.011 0.000 1.286 135 S CA -0.296 57.900 58.200 -0.007 0.000 1.066 135 S CB 0.376 63.574 63.200 -0.004 0.000 0.884 135 S HN 0.178 nan 8.310 nan 0.000 0.491 136 Q N 1.810 121.602 119.800 -0.013 0.000 2.454 136 Q HA 0.295 4.632 4.340 -0.005 0.000 0.247 136 Q C -2.194 173.795 176.000 -0.018 0.000 1.028 136 Q CA -1.525 54.268 55.803 -0.017 0.000 0.910 136 Q CB -0.447 28.281 28.738 -0.017 0.000 1.276 136 Q HN 0.478 nan 8.270 nan 0.000 0.489 137 P HA 0.072 nan 4.420 nan 0.000 0.268 137 P C -0.610 176.680 177.300 -0.016 0.000 1.208 137 P CA 0.123 63.207 63.100 -0.026 0.000 0.777 137 P CB 0.429 32.105 31.700 -0.040 0.000 0.875 138 L N 2.494 123.710 121.223 -0.011 0.000 2.282 138 L HA 0.276 4.613 4.340 -0.005 0.000 0.288 138 L C 0.655 177.525 176.870 -0.000 0.000 1.033 138 L CA -0.675 54.163 54.840 -0.002 0.000 0.807 138 L CB 0.914 42.977 42.059 0.006 0.000 1.209 138 L HN 0.263 nan 8.230 nan 0.000 0.423 139 Q N 3.327 123.130 119.800 0.004 0.000 2.261 139 Q HA 0.484 4.821 4.340 -0.005 0.000 0.252 139 Q C -0.511 175.502 176.000 0.021 0.000 0.915 139 Q CA -0.279 55.530 55.803 0.010 0.000 0.915 139 Q CB 2.638 31.383 28.738 0.011 0.000 1.204 139 Q HN 0.538 nan 8.270 nan 0.000 0.421 140 V N -0.109 119.823 119.914 0.030 0.000 2.962 140 V HA 0.655 4.772 4.120 -0.005 0.000 0.313 140 V C -0.839 175.294 176.094 0.065 0.000 1.099 140 V CA -1.105 61.231 62.300 0.059 0.000 0.971 140 V CB 2.307 34.195 31.823 0.108 0.000 1.028 140 V HN 0.747 nan 8.190 nan 0.000 0.430 141 N N 1.765 120.510 118.700 0.074 0.000 2.716 141 N HA 0.606 5.343 4.740 -0.005 0.000 0.253 141 N C -1.652 173.907 175.510 0.081 0.000 1.170 141 N CA -0.205 52.884 53.050 0.065 0.000 0.807 141 N CB 1.388 39.898 38.487 0.038 0.000 1.183 141 N HN 0.727 nan 8.380 nan 0.000 0.524 142 V N 2.757 122.741 119.914 0.117 0.000 2.638 142 V HA 0.510 4.627 4.120 -0.005 0.000 0.306 142 V C -0.134 176.028 176.094 0.113 0.000 1.052 142 V CA -0.938 61.435 62.300 0.122 0.000 0.885 142 V CB 1.862 33.815 31.823 0.215 0.000 0.999 142 V HN 0.456 nan 8.190 nan 0.000 0.424 143 R N 3.524 124.074 120.500 0.084 0.000 2.234 143 R HA 0.444 4.781 4.340 -0.005 0.000 0.324 143 R C -1.228 175.122 176.300 0.084 0.000 1.054 143 R CA -0.559 55.592 56.100 0.086 0.000 0.912 143 R CB 1.152 31.507 30.300 0.092 0.000 1.030 143 R HN 0.553 nan 8.270 nan 0.000 0.455 144 L N 5.296 126.580 121.223 0.100 0.000 2.295 144 L HA 0.419 4.756 4.340 -0.005 0.000 0.285 144 L C -1.108 175.838 176.870 0.127 0.000 1.035 144 L CA -0.446 54.449 54.840 0.093 0.000 0.806 144 L CB 1.896 44.039 42.059 0.141 0.000 1.214 144 L HN 0.301 nan 8.230 nan 0.000 0.426 145 V N 4.079 124.085 119.914 0.152 0.000 2.588 145 V HA 0.558 4.675 4.120 -0.005 0.000 0.304 145 V C -0.572 175.662 176.094 0.233 0.000 1.042 145 V CA -0.581 61.863 62.300 0.240 0.000 0.877 145 V CB 1.625 33.648 31.823 0.333 0.000 0.996 145 V HN 0.903 nan 8.190 nan 0.000 0.425 146 C N 3.137 122.547 119.300 0.184 0.000 2.707 146 C HA 1.006 5.463 4.460 -0.005 0.000 0.313 146 C C 0.346 175.412 174.990 0.128 0.000 1.209 146 C CA -0.625 58.432 59.018 0.065 0.000 1.635 146 C CB 1.427 29.200 27.740 0.054 0.000 2.206 146 C HN 1.078 nan 8.230 nan 0.000 0.485 147 A N 1.103 123.940 122.820 0.029 0.000 2.498 147 A HA 0.961 5.278 4.320 -0.005 0.000 0.298 147 A C -0.667 176.928 177.584 0.019 0.000 1.075 147 A CA -0.314 51.786 52.037 0.105 0.000 0.714 147 A CB 1.963 21.131 19.000 0.280 0.000 1.299 147 A HN 0.946 nan 8.150 nan 0.000 0.407 148 T N -0.627 113.942 114.554 0.025 0.000 2.786 148 T HA 0.361 4.708 4.350 -0.005 0.000 0.316 148 T C -0.313 174.391 174.700 0.006 0.000 1.503 148 T CA -0.240 61.858 62.100 -0.004 0.000 1.019 148 T CB 1.546 70.381 68.868 -0.054 0.000 1.415 148 T HN 0.627 nan 8.240 nan 0.000 0.496 149 N N 0.662 119.364 118.700 0.003 0.000 2.236 149 N HA 0.431 5.168 4.740 -0.005 0.000 0.196 149 N C 0.459 175.959 175.510 -0.016 0.000 1.114 149 N CA 0.397 53.448 53.050 0.002 0.000 0.859 149 N CB 0.261 38.757 38.487 0.014 0.000 0.982 149 N HN 0.789 nan 8.380 nan 0.000 0.493 150 A N -0.146 122.652 122.820 -0.036 0.000 2.346 150 A HA 0.154 4.471 4.320 -0.005 0.000 0.252 150 A C -0.052 177.493 177.584 -0.064 0.000 1.089 150 A CA -0.276 51.733 52.037 -0.047 0.000 0.797 150 A CB 0.047 19.011 19.000 -0.060 0.000 1.047 150 A HN 0.301 nan 8.150 nan 0.000 0.494 151 D N 1.344 121.712 120.400 -0.054 0.000 2.468 151 D HA 0.265 4.903 4.640 -0.005 0.000 0.218 151 D C 0.926 177.179 176.300 -0.079 0.000 1.155 151 D CA -0.039 53.929 54.000 -0.054 0.000 0.924 151 D CB 0.131 40.915 40.800 -0.027 0.000 1.029 151 D HN 0.438 nan 8.370 nan 0.000 0.515 152 L N 4.005 125.147 121.223 -0.135 0.000 2.093 152 L HA -0.051 4.286 4.340 -0.005 0.000 0.208 152 L C -0.603 176.219 176.870 -0.081 0.000 1.085 152 L CA 0.848 55.559 54.840 -0.215 0.000 0.755 152 L CB -1.176 40.648 42.059 -0.393 0.000 0.904 152 L HN 0.314 nan 8.230 nan 0.000 0.435 153 P HA -0.209 nan 4.420 nan 0.000 0.216 153 P C 1.466 178.773 177.300 0.012 0.000 1.153 153 P CA 1.863 64.962 63.100 -0.002 0.000 0.858 153 P CB 0.024 31.720 31.700 -0.007 0.000 0.789 154 A N -1.298 121.522 122.820 0.001 0.000 1.930 154 A HA -0.159 4.159 4.320 -0.005 0.000 0.217 154 A C 2.135 179.735 177.584 0.027 0.000 1.175 154 A CA 1.604 53.648 52.037 0.011 0.000 0.627 154 A CB -1.337 17.664 19.000 0.003 0.000 0.815 154 A HN 0.118 nan 8.150 nan 0.000 0.443 155 M N -0.855 118.765 119.600 0.032 0.000 2.229 155 M HA -0.089 4.388 4.480 -0.005 0.000 0.264 155 M C 1.999 178.369 176.300 0.117 0.000 1.063 155 M CA 0.964 56.311 55.300 0.077 0.000 1.114 155 M CB -0.297 32.362 32.600 0.098 0.000 1.387 155 M HN 0.237 nan 8.290 nan 0.000 0.420 156 V N 0.987 120.972 119.914 0.118 0.000 2.407 156 V HA -0.251 3.866 4.120 -0.005 0.000 0.248 156 V C 1.956 178.093 176.094 0.072 0.000 1.055 156 V CA 1.619 63.992 62.300 0.122 0.000 1.049 156 V CB -0.787 31.106 31.823 0.117 0.000 0.662 156 V HN 0.476 nan 8.190 nan 0.000 0.455 157 N N 0.297 119.028 118.700 0.053 0.000 2.188 157 N HA -0.148 4.590 4.740 -0.005 0.000 0.184 157 N C 1.782 177.313 175.510 0.036 0.000 1.018 157 N CA 1.250 54.322 53.050 0.037 0.000 0.858 157 N CB -0.238 38.265 38.487 0.026 0.000 0.989 157 N HN 0.598 nan 8.380 nan 0.000 0.426 158 E N -0.360 119.865 120.200 0.041 0.000 2.418 158 E HA 0.039 4.387 4.350 -0.005 0.000 0.197 158 E C 0.871 177.495 176.600 0.040 0.000 1.026 158 E CA 0.467 56.889 56.400 0.038 0.000 0.862 158 E CB -0.025 29.699 29.700 0.040 0.000 0.799 158 E HN 0.429 nan 8.360 nan 0.000 0.518 159 G N 1.271 110.100 108.800 0.049 0.000 2.143 159 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.249 159 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.249 159 G C 1.039 175.967 174.900 0.047 0.000 0.981 159 G CA 0.844 45.968 45.100 0.041 0.000 0.665 159 G HN 0.407 nan 8.290 nan 0.000 0.528 160 T N -3.101 111.499 114.554 0.076 0.000 3.040 160 T HA 0.581 4.929 4.350 -0.005 0.000 0.250 160 T C 0.309 175.102 174.700 0.155 0.000 1.058 160 T CA 0.360 62.514 62.100 0.090 0.000 0.988 160 T CB 0.407 69.330 68.868 0.091 0.000 0.993 160 T HN 0.689 nan 8.240 nan 0.000 0.519 161 F N 1.805 121.765 119.950 0.016 0.000 2.569 161 F HA 0.543 5.068 4.527 -0.005 0.000 0.312 161 F C -0.424 175.387 175.800 0.019 0.000 1.109 161 F CA -1.484 56.528 58.000 0.020 0.000 0.919 161 F CB 1.771 40.783 39.000 0.020 0.000 1.211 161 F HN -0.236 nan 8.300 nan 0.000 0.446 162 R N 3.667 123.962 120.500 -0.341 0.000 2.421 162 R HA 0.324 4.662 4.340 -0.005 0.000 0.305 162 R C 0.896 177.207 176.300 0.017 0.000 1.039 162 R CA 0.492 56.490 56.100 -0.170 0.000 1.003 162 R CB 0.919 31.057 30.300 -0.269 0.000 0.959 162 R HN 0.862 nan 8.270 nan 0.000 0.427 163 A N 3.729 126.589 122.820 0.066 0.000 1.933 163 A HA -0.221 4.097 4.320 -0.005 0.000 0.218 163 A C 1.567 179.190 177.584 0.065 0.000 1.175 163 A CA 1.748 53.840 52.037 0.092 0.000 0.628 163 A CB -0.253 18.785 19.000 0.064 0.000 0.814 163 A HN 0.873 nan 8.150 nan 0.000 0.444 164 D N 0.269 120.685 120.400 0.026 0.000 2.144 164 D HA -0.185 4.452 4.640 -0.005 0.000 0.199 164 D C 1.704 178.020 176.300 0.026 0.000 0.984 164 D CA 1.432 55.443 54.000 0.018 0.000 0.834 164 D CB -0.824 39.976 40.800 0.000 0.000 0.955 164 D HN 0.353 nan 8.370 nan 0.000 0.465 165 L N -0.333 120.898 121.223 0.013 0.000 2.056 165 L HA 0.026 4.363 4.340 -0.005 0.000 0.207 165 L C 2.205 179.164 176.870 0.149 0.000 1.078 165 L CA 1.231 56.095 54.840 0.040 0.000 0.749 165 L CB -0.868 41.151 42.059 -0.067 0.000 0.901 165 L HN 0.103 nan 8.230 nan 0.000 0.433 166 L N -0.443 120.914 121.223 0.223 0.000 2.201 166 L HA -0.135 4.202 4.340 -0.005 0.000 0.212 166 L C 1.760 178.713 176.870 0.139 0.000 1.105 166 L CA 1.536 56.525 54.840 0.248 0.000 0.775 166 L CB -0.829 41.398 42.059 0.280 0.000 0.913 166 L HN 0.304 nan 8.230 nan 0.000 0.440 167 D N -0.999 119.464 120.400 0.104 0.000 2.348 167 D HA -0.065 4.572 4.640 -0.005 0.000 0.216 167 D C 1.981 178.329 176.300 0.079 0.000 0.970 167 D CA 0.510 54.556 54.000 0.076 0.000 0.889 167 D CB 0.191 41.024 40.800 0.054 0.000 0.912 167 D HN 0.328 nan 8.370 nan 0.000 0.524 168 R N -0.503 120.048 120.500 0.085 0.000 2.225 168 R HA 0.127 4.464 4.340 -0.005 0.000 0.194 168 R C 1.881 178.253 176.300 0.120 0.000 0.949 168 R CA -0.144 56.005 56.100 0.083 0.000 1.088 168 R CB -0.358 29.966 30.300 0.039 0.000 1.106 168 R HN 0.118 nan 8.270 nan 0.000 0.566 169 L N 1.247 122.552 121.223 0.137 0.000 2.072 169 L HA 0.159 4.496 4.340 -0.005 0.000 0.205 169 L C 1.069 178.038 176.870 0.164 0.000 1.079 169 L CA 1.517 56.453 54.840 0.160 0.000 0.752 169 L CB -0.459 41.715 42.059 0.192 0.000 0.906 169 L HN 0.027 nan 8.230 nan 0.000 0.436 170 A N -1.017 121.888 122.820 0.142 0.000 3.135 170 A HA 0.084 4.402 4.320 -0.005 0.000 0.253 170 A C 1.205 178.854 177.584 0.108 0.000 1.638 170 A CA -0.357 51.743 52.037 0.106 0.000 1.295 170 A CB -1.509 17.528 19.000 0.061 0.000 1.106 170 A HN 0.476 nan 8.150 nan 0.000 0.648 171 F N 0.719 120.696 119.950 0.046 0.000 2.095 171 F HA -0.036 4.488 4.527 -0.005 0.000 0.298 171 F C 0.371 176.190 175.800 0.032 0.000 1.104 171 F CA 1.886 59.908 58.000 0.036 0.000 1.232 171 F CB 0.225 39.248 39.000 0.038 0.000 0.987 171 F HN 0.391 nan 8.300 nan 0.000 0.475 172 D N -1.326 118.992 120.400 -0.137 0.000 2.615 172 D HA 0.446 5.084 4.640 -0.005 0.000 0.267 172 D C -1.684 174.610 176.300 -0.011 0.000 1.236 172 D CA -0.290 53.595 54.000 -0.191 0.000 0.839 172 D CB 2.563 43.219 40.800 -0.241 0.000 1.380 172 D HN -0.199 nan 8.370 nan 0.000 0.433 173 V N 1.146 121.046 119.914 -0.023 0.000 2.577 173 V HA 0.434 4.552 4.120 -0.005 0.000 0.303 173 V C -0.354 175.748 176.094 0.014 0.000 1.042 173 V CA -0.792 61.513 62.300 0.008 0.000 0.872 173 V CB 1.923 33.741 31.823 -0.008 0.000 0.998 173 V HN 0.376 nan 8.190 nan 0.000 0.423 174 V N 5.049 124.984 119.914 0.035 0.000 2.347 174 V HA 0.385 4.502 4.120 -0.005 0.000 0.280 174 V C -0.098 176.017 176.094 0.035 0.000 1.021 174 V CA -0.477 61.842 62.300 0.033 0.000 0.847 174 V CB 1.401 33.250 31.823 0.043 0.000 0.990 174 V HN 0.923 nan 8.190 nan 0.000 0.444 175 Q N 5.109 124.926 119.800 0.027 0.000 2.398 175 Q HA 0.504 4.841 4.340 -0.005 0.000 0.251 175 Q C -0.873 175.156 176.000 0.047 0.000 0.999 175 Q CA -0.270 55.552 55.803 0.032 0.000 0.874 175 Q CB 1.900 30.651 28.738 0.021 0.000 1.215 175 Q HN 0.626 nan 8.270 nan 0.000 0.470 176 L N 5.862 127.122 121.223 0.063 0.000 2.265 176 L HA 0.382 4.719 4.340 -0.005 0.000 0.288 176 L C -1.978 174.940 176.870 0.079 0.000 1.058 176 L CA -1.944 52.950 54.840 0.090 0.000 0.809 176 L CB 0.808 42.929 42.059 0.103 0.000 1.179 176 L HN 0.330 nan 8.230 nan 0.000 0.429 177 P HA 0.251 nan 4.420 nan 0.000 0.278 177 P C -2.624 174.703 177.300 0.046 0.000 1.238 177 P CA -1.591 61.545 63.100 0.060 0.000 0.794 177 P CB 0.241 31.980 31.700 0.065 0.000 0.955 178 P HA 0.048 nan 4.420 nan 0.000 0.274 178 P C 0.863 178.172 177.300 0.016 0.000 1.237 178 P CA -0.430 62.688 63.100 0.029 0.000 0.793 178 P CB 0.805 32.524 31.700 0.032 0.000 0.977 179 L N 2.765 123.993 121.223 0.007 0.000 2.083 179 L HA -0.154 4.183 4.340 -0.005 0.000 0.209 179 L C 2.745 179.629 176.870 0.022 0.000 1.083 179 L CA 1.820 56.638 54.840 -0.036 0.000 0.752 179 L CB -1.150 40.839 42.059 -0.117 0.000 0.899 179 L HN 0.403 nan 8.230 nan 0.000 0.433 180 R N -0.546 120.008 120.500 0.090 0.000 2.200 180 R HA -0.151 4.186 4.340 -0.005 0.000 0.234 180 R C 1.237 177.567 176.300 0.049 0.000 1.127 180 R CA 1.776 57.934 56.100 0.097 0.000 0.989 180 R CB -0.682 29.662 30.300 0.073 0.000 0.869 180 R HN 0.485 nan 8.270 nan 0.000 0.459 181 E N 0.532 120.751 120.200 0.032 0.000 2.444 181 E HA 0.112 4.459 4.350 -0.005 0.000 0.191 181 E C -0.032 176.578 176.600 0.017 0.000 1.041 181 E CA -0.120 56.294 56.400 0.024 0.000 0.883 181 E CB 0.585 30.299 29.700 0.024 0.000 1.024 181 E HN 0.323 nan 8.360 nan 0.000 0.470 182 R N 0.317 120.819 120.500 0.003 0.000 2.834 182 R HA 0.165 4.502 4.340 -0.005 0.000 0.362 182 R C 0.433 176.716 176.300 -0.028 0.000 1.147 182 R CA -0.079 56.010 56.100 -0.018 0.000 1.125 182 R CB 0.340 30.602 30.300 -0.062 0.000 1.361 182 R HN 0.075 nan 8.270 nan 0.000 0.598 183 E N 0.885 121.085 120.200 0.000 0.000 2.147 183 E HA -0.259 4.088 4.350 -0.005 0.000 0.199 183 E C 1.650 178.244 176.600 -0.010 0.000 1.005 183 E CA 2.213 58.619 56.400 0.010 0.000 0.810 183 E CB 0.086 29.803 29.700 0.027 0.000 0.736 183 E HN 0.372 nan 8.360 nan 0.000 0.460 184 S N 0.465 116.156 115.700 -0.015 0.000 2.469 184 S HA -0.146 4.321 4.470 -0.005 0.000 0.238 184 S C 1.164 175.734 174.600 -0.050 0.000 0.998 184 S CA 1.198 59.385 58.200 -0.022 0.000 0.957 184 S CB 0.099 63.292 63.200 -0.011 0.000 0.764 184 S HN 0.133 nan 8.310 nan 0.000 0.514 185 D N 0.749 121.099 120.400 -0.083 0.000 2.389 185 D HA 0.342 4.979 4.640 -0.005 0.000 0.206 185 D C 1.625 177.830 176.300 -0.159 0.000 1.055 185 D CA -0.003 53.916 54.000 -0.136 0.000 0.856 185 D CB -0.098 40.583 40.800 -0.199 0.000 0.957 185 D HN 0.397 nan 8.370 nan 0.000 0.509 186 I N 0.587 121.078 120.570 -0.133 0.000 2.118 186 I HA -0.293 3.874 4.170 -0.005 0.000 0.241 186 I C 2.143 178.171 176.117 -0.149 0.000 1.070 186 I CA 1.025 62.229 61.300 -0.159 0.000 1.327 186 I CB -0.100 37.852 38.000 -0.081 0.000 1.034 186 I HN -0.001 nan 8.210 nan 0.000 0.405 187 M N -0.184 119.355 119.600 -0.101 0.000 2.254 187 M HA -0.106 4.371 4.480 -0.005 0.000 0.265 187 M C 2.287 178.556 176.300 -0.052 0.000 1.066 187 M CA 1.455 56.701 55.300 -0.090 0.000 1.123 187 M CB -1.155 31.423 32.600 -0.037 0.000 1.388 187 M HN 0.289 nan 8.290 nan 0.000 0.425 188 L N -0.320 120.860 121.223 -0.072 0.000 2.017 188 L HA -0.234 4.103 4.340 -0.005 0.000 0.208 188 L C 2.263 179.041 176.870 -0.154 0.000 1.073 188 L CA 1.404 56.194 54.840 -0.082 0.000 0.745 188 L CB -0.117 41.877 42.059 -0.107 0.000 0.894 188 L HN 0.221 nan 8.230 nan 0.000 0.432 189 M N -0.689 118.766 119.600 -0.242 0.000 2.156 189 M HA -0.116 4.362 4.480 -0.005 0.000 0.264 189 M C 2.421 178.502 176.300 -0.365 0.000 1.067 189 M CA 1.477 56.518 55.300 -0.431 0.000 1.131 189 M CB -0.421 31.943 32.600 -0.393 0.000 1.368 189 M HN 0.455 nan 8.290 nan 0.000 0.416 190 A N 0.401 123.141 122.820 -0.133 0.000 1.940 190 A HA -0.199 4.118 4.320 -0.005 0.000 0.219 190 A C 1.899 179.562 177.584 0.132 0.000 1.176 190 A CA 1.832 53.889 52.037 0.034 0.000 0.631 190 A CB -0.676 18.233 19.000 -0.152 0.000 0.814 190 A HN 0.524 nan 8.150 nan 0.000 0.446 191 E N -1.758 118.512 120.200 0.117 0.000 2.051 191 E HA -0.204 4.143 4.350 -0.005 0.000 0.192 191 E C 1.893 178.422 176.600 -0.117 0.000 0.991 191 E CA 1.453 57.892 56.400 0.064 0.000 0.799 191 E CB -0.327 29.467 29.700 0.157 0.000 0.748 191 E HN 0.783 nan 8.360 nan 0.000 0.449 192 Y N 0.386 120.536 120.300 -0.250 0.000 2.128 192 Y HA -0.255 4.293 4.550 -0.005 0.000 0.284 192 Y C 1.780 177.546 175.900 -0.224 0.000 1.154 192 Y CA 1.723 59.647 58.100 -0.294 0.000 1.149 192 Y CB -0.321 37.876 38.460 -0.439 0.000 0.976 192 Y HN 0.005 nan 8.280 nan 0.000 0.505 193 F N -0.590 119.339 119.950 -0.036 0.000 2.259 193 F HA -0.117 4.408 4.527 -0.004 0.000 0.298 193 F C 2.547 178.219 175.800 -0.213 0.000 1.088 193 F CA 0.328 58.261 58.000 -0.111 0.000 1.358 193 F CB -0.506 38.485 39.000 -0.016 0.000 1.040 193 F HN 0.164 nan 8.300 nan 0.000 0.505 194 A N 0.815 123.553 122.820 -0.136 0.000 1.873 194 A HA -0.137 4.180 4.320 -0.005 0.000 0.215 194 A C 2.113 179.437 177.584 -0.433 0.000 1.186 194 A CA 1.390 53.170 52.037 -0.428 0.000 0.616 194 A CB -0.984 17.349 19.000 -1.112 0.000 0.823 194 A HN 0.368 nan 8.150 nan 0.000 0.442 195 I N -0.330 119.975 120.570 -0.442 0.000 2.226 195 I HA -0.281 3.887 4.170 -0.005 0.000 0.245 195 I C 2.613 178.597 176.117 -0.221 0.000 1.100 195 I CA 1.191 62.330 61.300 -0.268 0.000 1.374 195 I CB -0.324 37.537 38.000 -0.232 0.000 1.057 195 I HN 0.315 nan 8.210 nan 0.000 0.413 196 Q N -0.276 119.346 119.800 -0.296 0.000 2.124 196 Q HA -0.224 4.113 4.340 -0.005 0.000 0.202 196 Q C 2.144 178.079 176.000 -0.108 0.000 0.977 196 Q CA 1.588 57.259 55.803 -0.219 0.000 0.850 196 Q CB -0.487 28.108 28.738 -0.238 0.000 0.901 196 Q HN 0.449 nan 8.270 nan 0.000 0.429 197 M N -0.297 119.253 119.600 -0.083 0.000 2.254 197 M HA -0.054 4.424 4.480 -0.005 0.000 0.265 197 M C 1.983 178.277 176.300 -0.009 0.000 1.066 197 M CA 1.091 56.375 55.300 -0.028 0.000 1.123 197 M CB -0.368 32.234 32.600 0.003 0.000 1.388 197 M HN 0.166 nan 8.290 nan 0.000 0.425 198 C N 0.250 119.537 119.300 -0.022 0.000 2.429 198 C HA -0.098 4.359 4.460 -0.005 0.000 0.277 198 C C 2.670 177.659 174.990 -0.002 0.000 1.262 198 C CA 0.730 59.756 59.018 0.013 0.000 1.733 198 C CB -1.144 26.619 27.740 0.039 0.000 2.010 198 C HN 0.501 nan 8.230 nan 0.000 0.483 199 R N 0.861 121.345 120.500 -0.027 0.000 2.081 199 R HA -0.110 4.227 4.340 -0.005 0.000 0.235 199 R C 2.004 178.294 176.300 -0.016 0.000 1.131 199 R CA 1.176 57.261 56.100 -0.025 0.000 0.960 199 R CB -0.939 29.335 30.300 -0.043 0.000 0.856 199 R HN 0.685 nan 8.270 nan 0.000 0.436 200 E N 0.872 121.061 120.200 -0.017 0.000 2.077 200 E HA -0.142 4.205 4.350 -0.005 0.000 0.193 200 E C 1.633 178.235 176.600 0.003 0.000 0.989 200 E CA 1.302 57.695 56.400 -0.010 0.000 0.800 200 E CB -0.011 29.681 29.700 -0.014 0.000 0.746 200 E HN 0.461 nan 8.360 nan 0.000 0.452 201 I N -2.645 117.937 120.570 0.019 0.000 3.861 201 I HA 0.206 4.373 4.170 -0.005 0.000 0.329 201 I C -0.347 175.783 176.117 0.023 0.000 1.321 201 I CA -0.187 61.134 61.300 0.036 0.000 1.126 201 I CB 0.112 38.162 38.000 0.083 0.000 1.018 201 I HN -0.073 nan 8.210 nan 0.000 0.407 202 K N 1.411 121.817 120.400 0.010 0.000 3.117 202 K HA -0.111 4.206 4.320 -0.005 0.000 0.269 202 K C -0.400 176.201 176.600 0.000 0.000 1.098 202 K CA 0.383 56.671 56.287 0.003 0.000 0.785 202 K CB -1.942 30.559 32.500 0.001 0.000 1.242 202 K HN 0.505 nan 8.250 nan 0.000 0.491 203 L N 1.302 122.528 121.223 0.005 0.000 2.349 203 L HA 0.131 4.468 4.340 -0.005 0.000 0.275 203 L C -0.376 176.494 176.870 -0.001 0.000 1.115 203 L CA -1.697 53.142 54.840 -0.001 0.000 0.820 203 L CB 0.434 42.501 42.059 0.013 0.000 1.135 203 L HN -0.019 nan 8.230 nan 0.000 0.445 204 P HA -0.059 nan 4.420 nan 0.000 0.223 204 P C -0.177 177.121 177.300 -0.004 0.000 1.151 204 P CA 0.857 63.950 63.100 -0.011 0.000 0.787 204 P CB 0.586 32.275 31.700 -0.019 0.000 0.788 205 L N -2.070 119.154 121.223 0.001 0.000 2.591 205 L HA 0.438 4.775 4.340 -0.005 0.000 0.257 205 L C -1.444 175.451 176.870 0.041 0.000 0.935 205 L CA -1.191 53.658 54.840 0.015 0.000 0.873 205 L CB 1.763 43.812 42.059 -0.017 0.000 1.397 205 L HN -0.280 nan 8.230 nan 0.000 0.414 206 F N 6.773 126.673 119.950 -0.082 0.000 2.472 206 F HA 0.542 5.066 4.527 -0.004 0.000 0.364 206 F C -1.461 174.262 175.800 -0.128 0.000 1.090 206 F CA -1.957 55.970 58.000 -0.121 0.000 1.188 206 F CB 0.841 39.751 39.000 -0.150 0.000 1.105 206 F HN 0.451 nan 8.300 nan 0.000 0.536 207 P HA 0.225 nan 4.420 nan 0.000 0.249 207 P C 0.225 177.032 177.300 -0.821 0.000 1.229 207 P CA 0.843 63.574 63.100 -0.616 0.000 0.788 207 P CB -0.212 31.277 31.700 -0.350 0.000 1.072 208 G N 0.138 107.942 108.800 -1.661 0.000 2.707 208 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.686 208 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.686 208 G C -1.209 173.213 174.900 -0.798 0.000 1.315 208 G CA -1.021 43.484 45.100 -0.991 0.000 0.832 208 G HN 0.068 nan 8.290 nan 0.000 0.573 209 F N 1.251 121.163 119.950 -0.064 0.000 2.436 209 F HA 0.604 5.128 4.527 -0.005 0.000 0.340 209 F C 1.508 177.309 175.800 0.003 0.000 1.113 209 F CA 0.090 58.112 58.000 0.037 0.000 1.022 209 F CB 2.084 41.175 39.000 0.150 0.000 1.128 209 F HN 0.791 nan 8.300 nan 0.000 0.466 210 T N -1.528 113.131 114.554 0.174 0.000 2.748 210 T HA 0.046 4.394 4.350 -0.005 0.000 0.304 210 T C 1.066 175.839 174.700 0.123 0.000 1.041 210 T CA -0.397 61.770 62.100 0.112 0.000 1.033 210 T CB 0.949 69.865 68.868 0.080 0.000 0.995 210 T HN 0.712 nan 8.240 nan 0.000 0.536 211 E N 0.114 120.362 120.200 0.081 0.000 2.106 211 E HA -0.127 4.220 4.350 -0.005 0.000 0.192 211 E C 2.344 178.980 176.600 0.060 0.000 0.984 211 E CA 1.186 57.626 56.400 0.066 0.000 0.806 211 E CB -0.207 29.522 29.700 0.047 0.000 0.750 211 E HN 0.693 nan 8.360 nan 0.000 0.458 212 R N -0.114 120.421 120.500 0.058 0.000 2.083 212 R HA -0.154 4.183 4.340 -0.005 0.000 0.237 212 R C 2.178 178.514 176.300 0.060 0.000 1.137 212 R CA 1.534 57.664 56.100 0.050 0.000 0.951 212 R CB -0.472 29.855 30.300 0.045 0.000 0.851 212 R HN 0.243 nan 8.270 nan 0.000 0.434 213 A N 1.181 124.055 122.820 0.090 0.000 1.908 213 A HA -0.198 4.119 4.320 -0.005 0.000 0.218 213 A C 2.224 179.833 177.584 0.041 0.000 1.181 213 A CA 1.674 53.775 52.037 0.107 0.000 0.627 213 A CB -0.471 18.673 19.000 0.240 0.000 0.818 213 A HN 0.404 nan 8.150 nan 0.000 0.445 214 R N -0.287 120.237 120.500 0.039 0.000 2.073 214 R HA -0.134 4.204 4.340 -0.005 0.000 0.234 214 R C 2.193 178.505 176.300 0.020 0.000 1.134 214 R CA 1.695 57.790 56.100 -0.008 0.000 0.952 214 R CB -0.379 29.936 30.300 0.026 0.000 0.850 214 R HN 0.701 nan 8.270 nan 0.000 0.433 215 E N -0.284 119.937 120.200 0.035 0.000 2.058 215 E HA -0.165 4.182 4.350 -0.005 0.000 0.194 215 E C 1.975 178.599 176.600 0.041 0.000 0.997 215 E CA 1.742 58.164 56.400 0.037 0.000 0.801 215 E CB -0.132 29.587 29.700 0.031 0.000 0.746 215 E HN 0.318 nan 8.360 nan 0.000 0.450 216 T N 1.780 116.354 114.554 0.034 0.000 2.684 216 T HA -0.149 4.198 4.350 -0.005 0.000 0.267 216 T C 2.001 176.735 174.700 0.057 0.000 1.036 216 T CA 0.946 63.058 62.100 0.019 0.000 1.148 216 T CB -0.251 68.619 68.868 0.003 0.000 0.863 216 T HN 0.077 nan 8.240 nan 0.000 0.436 217 L N 0.139 121.426 121.223 0.106 0.000 2.046 217 L HA -0.019 4.318 4.340 -0.005 0.000 0.208 217 L C 2.408 179.497 176.870 0.365 0.000 1.077 217 L CA 1.138 56.149 54.840 0.286 0.000 0.747 217 L CB -0.456 41.680 42.059 0.128 0.000 0.896 217 L HN 0.244 nan 8.230 nan 0.000 0.432 218 L N -0.730 120.606 121.223 0.188 0.000 2.270 218 L HA -0.055 4.282 4.340 -0.005 0.000 0.210 218 L C 1.915 178.869 176.870 0.141 0.000 1.104 218 L CA 0.481 55.424 54.840 0.172 0.000 0.804 218 L CB -0.287 41.826 42.059 0.089 0.000 0.937 218 L HN 0.320 nan 8.230 nan 0.000 0.450 219 N N -1.149 117.609 118.700 0.096 0.000 2.392 219 N HA -0.066 4.671 4.740 -0.005 0.000 0.177 219 N C 0.249 175.773 175.510 0.023 0.000 1.066 219 N CA 0.135 53.215 53.050 0.052 0.000 0.895 219 N CB 0.269 38.777 38.487 0.035 0.000 0.988 219 N HN 0.132 nan 8.380 nan 0.000 0.457 220 Y N 2.061 122.239 120.300 -0.203 0.000 2.411 220 Y HA 0.193 4.740 4.550 -0.005 0.000 0.333 220 Y C 1.552 177.190 175.900 -0.437 0.000 1.186 220 Y CA -0.089 57.738 58.100 -0.456 0.000 1.381 220 Y CB 0.568 38.510 38.460 -0.862 0.000 1.273 220 Y HN 0.016 nan 8.280 nan 0.000 0.546 221 R N 3.609 123.595 120.500 -0.856 0.000 2.299 221 R HA 0.014 4.351 4.340 -0.005 0.000 0.197 221 R C 0.115 176.138 176.300 -0.462 0.000 0.971 221 R CA 0.413 56.213 56.100 -0.499 0.000 1.030 221 R CB -1.844 28.265 30.300 -0.317 0.000 0.932 221 R HN 0.998 nan 8.270 nan 0.000 0.477 222 W N -0.550 120.204 121.300 -0.910 0.000 6.010 222 W HA -0.151 4.506 4.660 -0.005 0.000 0.428 222 W C -1.622 174.753 176.519 -0.240 0.000 1.718 222 W CA -0.402 56.676 57.345 -0.445 0.000 1.002 222 W CB -1.151 28.229 29.460 -0.134 0.000 2.937 222 W HN 0.282 nan 8.180 nan 0.000 1.351 223 P HA -0.150 nan 4.420 nan 0.000 0.219 223 P C 1.568 178.920 177.300 0.087 0.000 1.146 223 P CA 2.511 65.610 63.100 -0.001 0.000 0.808 223 P CB 0.135 31.824 31.700 -0.020 0.000 0.779 224 G N -1.856 107.045 108.800 0.168 0.000 3.189 224 G HA2 0.055 4.012 3.960 -0.005 0.000 0.225 224 G HA3 0.055 4.012 3.960 -0.005 0.000 0.225 224 G C 0.563 175.558 174.900 0.158 0.000 1.159 224 G CA -0.190 45.007 45.100 0.160 0.000 0.763 224 G HN 0.127 nan 8.290 nan 0.000 0.549 225 N N -0.104 118.711 118.700 0.192 0.000 1.170 225 N HA -0.271 4.466 4.740 -0.005 0.000 0.121 225 N C 1.448 176.952 175.510 -0.009 0.000 0.786 225 N CA 1.792 54.903 53.050 0.102 0.000 0.876 225 N CB -0.980 37.538 38.487 0.051 0.000 1.094 225 N HN 0.129 nan 8.380 nan 0.000 0.586 226 I N 1.482 122.019 120.570 -0.054 0.000 2.315 226 I HA -0.186 3.981 4.170 -0.005 0.000 0.248 226 I C 2.533 178.587 176.117 -0.105 0.000 1.117 226 I CA 1.502 62.753 61.300 -0.083 0.000 1.404 226 I CB -0.406 37.577 38.000 -0.027 0.000 1.071 226 I HN 0.589 nan 8.210 nan 0.000 0.419 227 A N 0.502 123.289 122.820 -0.054 0.000 1.908 227 A HA -0.276 4.042 4.320 -0.005 0.000 0.218 227 A C 2.336 179.889 177.584 -0.051 0.000 1.181 227 A CA 2.050 54.044 52.037 -0.071 0.000 0.627 227 A CB -0.618 18.378 19.000 -0.007 0.000 0.818 227 A HN 0.508 nan 8.150 nan 0.000 0.445 228 E N -0.684 119.552 120.200 0.060 0.000 2.107 228 E HA -0.159 4.189 4.350 -0.005 0.000 0.191 228 E C 1.904 178.629 176.600 0.208 0.000 0.982 228 E CA 1.108 57.632 56.400 0.206 0.000 0.809 228 E CB -0.168 29.778 29.700 0.411 0.000 0.756 228 E HN 0.466 nan 8.360 nan 0.000 0.459 229 L N 1.731 122.910 121.223 -0.073 0.000 2.046 229 L HA -0.169 4.169 4.340 -0.005 0.000 0.208 229 L C 2.337 179.092 176.870 -0.192 0.000 1.077 229 L CA 2.037 56.633 54.840 -0.407 0.000 0.747 229 L CB -0.481 41.147 42.059 -0.717 0.000 0.896 229 L HN -0.006 nan 8.230 nan 0.000 0.432 230 K N -0.645 119.511 120.400 -0.407 0.000 2.026 230 K HA -0.259 4.058 4.320 -0.005 0.000 0.208 230 K C 2.103 178.541 176.600 -0.270 0.000 1.048 230 K CA 1.821 57.676 56.287 -0.721 0.000 0.929 230 K CB -0.276 31.514 32.500 -1.183 0.000 0.713 230 K HN 0.408 nan 8.250 nan 0.000 0.439 231 N N 0.151 118.766 118.700 -0.141 0.000 2.188 231 N HA -0.114 4.623 4.740 -0.005 0.000 0.184 231 N C 1.583 177.118 175.510 0.041 0.000 1.018 231 N CA 1.081 54.108 53.050 -0.038 0.000 0.858 231 N CB 0.001 38.489 38.487 0.003 0.000 0.989 231 N HN 0.036 nan 8.380 nan 0.000 0.426 232 V N -0.293 119.690 119.914 0.115 0.000 2.358 232 V HA -0.152 3.965 4.120 -0.005 0.000 0.246 232 V C 2.250 178.440 176.094 0.159 0.000 1.047 232 V CA 1.205 63.607 62.300 0.171 0.000 1.035 232 V CB -0.378 31.642 31.823 0.329 0.000 0.658 232 V HN 0.155 nan 8.190 nan 0.000 0.452 233 V N -0.201 119.802 119.914 0.150 0.000 2.343 233 V HA -0.258 3.859 4.120 -0.005 0.000 0.247 233 V C 2.402 178.577 176.094 0.135 0.000 1.051 233 V CA 2.060 64.466 62.300 0.178 0.000 1.036 233 V CB -0.612 31.334 31.823 0.205 0.000 0.654 233 V HN 0.618 nan 8.190 nan 0.000 0.451 234 E N -0.066 120.178 120.200 0.074 0.000 2.051 234 E HA -0.278 4.069 4.350 -0.005 0.000 0.192 234 E C 2.412 179.084 176.600 0.120 0.000 0.991 234 E CA 1.539 57.978 56.400 0.065 0.000 0.799 234 E CB -0.252 29.451 29.700 0.006 0.000 0.748 234 E HN 0.479 nan 8.360 nan 0.000 0.449 235 R N 0.911 121.481 120.500 0.116 0.000 2.080 235 R HA -0.162 4.175 4.340 -0.005 0.000 0.236 235 R C 2.412 178.835 176.300 0.205 0.000 1.137 235 R CA 1.989 58.193 56.100 0.174 0.000 0.943 235 R CB -0.201 30.166 30.300 0.112 0.000 0.846 235 R HN -0.011 nan 8.270 nan 0.000 0.431 236 S N 0.092 115.890 115.700 0.163 0.000 2.365 236 S HA -0.152 4.315 4.470 -0.005 0.000 0.225 236 S C 1.965 176.665 174.600 0.167 0.000 1.039 236 S CA 1.584 59.880 58.200 0.161 0.000 1.033 236 S CB -0.296 63.017 63.200 0.188 0.000 0.887 236 S HN 0.222 nan 8.310 nan 0.000 0.447 237 V N 0.858 120.877 119.914 0.175 0.000 2.343 237 V HA -0.194 3.923 4.120 -0.005 0.000 0.247 237 V C 2.015 178.208 176.094 0.164 0.000 1.051 237 V CA 2.026 64.430 62.300 0.173 0.000 1.036 237 V CB -0.849 31.052 31.823 0.131 0.000 0.654 237 V HN 0.621 nan 8.190 nan 0.000 0.451 238 Y N 1.603 121.948 120.300 0.074 0.000 2.114 238 Y HA -0.197 4.350 4.550 -0.004 0.000 0.284 238 Y C 2.677 178.607 175.900 0.050 0.000 1.143 238 Y CA 1.652 59.779 58.100 0.045 0.000 1.135 238 Y CB -0.441 38.032 38.460 0.023 0.000 0.980 238 Y HN 0.054 nan 8.280 nan 0.000 0.499 239 R N -1.004 119.274 120.500 -0.371 0.000 2.096 239 R HA -0.205 4.132 4.340 -0.005 0.000 0.235 239 R C 2.161 178.347 176.300 -0.189 0.000 1.127 239 R CA 1.607 57.468 56.100 -0.398 0.000 0.968 239 R CB -0.737 29.495 30.300 -0.114 0.000 0.861 239 R HN 0.504 nan 8.270 nan 0.000 0.440 240 H N -0.253 118.734 119.070 -0.139 0.000 2.299 240 H HA -0.038 4.515 4.556 -0.005 0.000 0.302 240 H C 1.280 176.514 175.328 -0.156 0.000 1.078 240 H CA 2.013 58.004 56.048 -0.096 0.000 1.323 240 H CB -0.327 29.410 29.762 -0.040 0.000 1.381 240 H HN 0.380 nan 8.280 nan 0.000 0.498 241 G N -0.514 108.200 108.800 -0.144 0.000 2.153 241 G HA2 -0.273 3.685 3.960 -0.005 0.000 0.252 241 G HA3 -0.273 3.685 3.960 -0.005 0.000 0.252 241 G C 0.417 175.164 174.900 -0.255 0.000 0.994 241 G CA 1.053 46.036 45.100 -0.194 0.000 0.698 241 G HN 0.840 nan 8.290 nan 0.000 0.521 242 T N -2.153 112.177 114.554 -0.374 0.000 2.868 242 T HA 0.628 4.975 4.350 -0.005 0.000 0.306 242 T C 0.828 175.362 174.700 -0.277 0.000 1.224 242 T CA 0.674 62.546 62.100 -0.380 0.000 1.012 242 T CB 1.495 69.987 68.868 -0.628 0.000 1.221 242 T HN 0.294 nan 8.240 nan 0.000 0.499 243 S N 1.288 116.861 115.700 -0.212 0.000 2.540 243 S HA 0.129 4.597 4.470 -0.005 0.000 0.218 243 S C 0.891 175.384 174.600 -0.179 0.000 0.977 243 S CA -0.225 57.882 58.200 -0.156 0.000 0.918 243 S CB 0.095 63.239 63.200 -0.094 0.000 0.806 243 S HN 0.674 nan 8.310 nan 0.000 0.496 244 D N 1.189 121.429 120.400 -0.267 0.000 2.277 244 D HA 0.075 4.713 4.640 -0.005 0.000 0.208 244 D C 0.176 176.469 176.300 -0.012 0.000 0.962 244 D CA 0.905 54.824 54.000 -0.136 0.000 0.865 244 D CB 0.212 40.965 40.800 -0.079 0.000 0.939 244 D HN 0.595 nan 8.370 nan 0.000 0.510 245 Y N -2.489 117.814 120.300 0.006 0.000 2.625 245 Y HA 0.555 5.102 4.550 -0.005 0.000 0.338 245 Y C -2.841 173.098 175.900 0.065 0.000 1.123 245 Y CA -2.950 55.165 58.100 0.025 0.000 1.046 245 Y CB 0.268 38.746 38.460 0.031 0.000 1.299 245 Y HN -0.340 nan 8.280 nan 0.000 0.464 246 P HA 0.085 nan 4.420 nan 0.000 0.272 246 P C -0.624 176.566 177.300 -0.184 0.000 1.223 246 P CA -0.258 62.781 63.100 -0.102 0.000 0.784 246 P CB 1.420 33.073 31.700 -0.078 0.000 0.923 247 L N 2.107 123.024 121.223 -0.510 0.000 2.433 247 L HA 0.043 4.380 4.340 -0.005 0.000 0.275 247 L C 0.901 177.702 176.870 -0.114 0.000 1.128 247 L CA 0.427 54.891 54.840 -0.628 0.000 0.875 247 L CB 0.047 41.859 42.059 -0.411 0.000 1.171 247 L HN 0.341 nan 8.230 nan 0.000 0.463 248 D N 1.776 122.159 120.400 -0.028 0.000 2.422 248 D HA 0.010 4.647 4.640 -0.005 0.000 0.218 248 D C -0.151 176.206 176.300 0.094 0.000 1.047 248 D CA 0.202 54.249 54.000 0.078 0.000 0.885 248 D CB 0.553 41.409 40.800 0.093 0.000 1.035 248 D HN 0.435 nan 8.370 nan 0.000 0.502 249 D N 0.920 121.378 120.400 0.097 0.000 2.427 249 D HA 0.160 4.798 4.640 -0.005 0.000 0.226 249 D C -0.638 175.722 176.300 0.100 0.000 1.076 249 D CA -0.469 53.586 54.000 0.091 0.000 0.849 249 D CB 0.581 41.439 40.800 0.096 0.000 1.052 249 D HN 0.026 nan 8.370 nan 0.000 0.515 250 I N 5.166 125.790 120.570 0.090 0.000 2.312 250 I HA 0.158 4.325 4.170 -0.005 0.000 0.291 250 I C 0.364 176.504 176.117 0.038 0.000 1.031 250 I CA -0.613 60.744 61.300 0.096 0.000 1.293 250 I CB 0.987 39.040 38.000 0.088 0.000 1.403 250 I HN 0.283 nan 8.210 nan 0.000 0.484 251 I N 7.830 128.431 120.570 0.051 0.000 2.257 251 I HA 0.168 4.336 4.170 -0.005 0.000 0.290 251 I C 1.515 177.619 176.117 -0.022 0.000 1.137 251 I CA -0.028 61.279 61.300 0.013 0.000 1.255 251 I CB 0.085 38.106 38.000 0.035 0.000 1.485 251 I HN 0.535 nan 8.210 nan 0.000 0.534 252 I N 2.124 122.626 120.570 -0.114 0.000 2.179 252 I HA -0.196 3.971 4.170 -0.005 0.000 0.242 252 I C 0.793 176.833 176.117 -0.129 0.000 1.088 252 I CA 1.535 62.693 61.300 -0.237 0.000 1.357 252 I CB 0.054 37.689 38.000 -0.609 0.000 1.051 252 I HN 0.454 nan 8.210 nan 0.000 0.409 253 D N 0.795 121.147 120.400 -0.080 0.000 2.454 253 D HA 0.173 4.810 4.640 -0.005 0.000 0.247 253 D C -1.744 174.563 176.300 0.012 0.000 1.129 253 D CA -2.352 51.658 54.000 0.016 0.000 0.877 253 D CB 1.351 42.164 40.800 0.022 0.000 1.082 253 D HN -0.013 nan 8.370 nan 0.000 0.537 254 P HA 0.040 nan 4.420 nan 0.000 0.241 254 P C 0.898 178.052 177.300 -0.244 0.000 1.191 254 P CA 0.184 63.182 63.100 -0.170 0.000 0.771 254 P CB 0.020 31.552 31.700 -0.280 0.000 0.929 255 F N 0.467 120.421 119.950 0.006 0.000 2.780 255 F HA 0.161 4.686 4.527 -0.004 0.000 0.299 255 F C 1.301 177.103 175.800 0.004 0.000 1.146 255 F CA 0.042 58.046 58.000 0.007 0.000 1.428 255 F CB -0.315 38.689 39.000 0.007 0.000 1.115 255 F HN -0.272 nan 8.300 nan 0.000 0.583 256 K N 1.377 121.863 120.400 0.142 0.000 2.382 256 K HA 0.387 4.705 4.320 -0.005 0.000 0.275 256 K C 0.855 177.492 176.600 0.061 0.000 1.009 256 K CA -0.201 56.138 56.287 0.086 0.000 0.970 256 K CB 0.506 33.034 32.500 0.046 0.000 0.934 256 K HN 0.167 nan 8.250 nan 0.000 0.479 257 R N 1.675 122.207 120.500 0.052 0.000 2.571 257 R HA 0.344 4.681 4.340 -0.005 0.000 0.259 257 R C 1.608 177.924 176.300 0.027 0.000 1.226 257 R CA 0.945 57.070 56.100 0.042 0.000 1.157 257 R CB -0.877 29.447 30.300 0.039 0.000 1.220 257 R HN 0.860 nan 8.270 nan 0.000 0.605 258 R N -1.002 119.511 120.500 0.022 0.000 2.344 258 R HA 0.151 4.488 4.340 -0.005 0.000 0.216 258 R C 0.794 177.102 176.300 0.013 0.000 1.089 258 R CA 4.045 60.154 56.100 0.016 0.000 0.804 258 R CB -2.539 27.770 30.300 0.015 0.000 0.929 258 R HN 2.235 nan 8.270 nan 0.000 0.393 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 nan 63.100 nan 0.000 0.800 259 P CB 0.000 nan 31.700 nan 0.000 0.726