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 2c99_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 LNYRWPGNIR ELKNVVERSV YRHGTSDYPL DDIIIDPFKR DATA SEQUENCE R 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 0.000 176.831 176.870 -0.064 0.000 1.165 8 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 8 L CB 0.000 42.155 42.059 0.160 0.000 0.961 9 L N 2.581 123.672 121.223 -0.220 0.000 2.395 9 L HA 0.901 5.239 4.340 -0.003 0.000 0.269 9 L C 0.695 177.341 176.870 -0.373 0.000 1.133 9 L CA -0.224 54.423 54.840 -0.322 0.000 0.812 9 L CB 1.324 43.087 42.059 -0.493 0.000 1.125 9 L HN 0.813 nan 8.230 nan 0.000 0.452 10 G N 1.921 110.563 108.800 -0.263 0.000 2.397 10 G HA2 0.053 4.011 3.960 -0.003 0.000 0.453 10 G HA3 0.053 4.011 3.960 -0.003 0.000 0.453 10 G C -0.556 174.360 174.900 0.026 0.000 1.579 10 G CA -0.670 44.266 45.100 -0.274 0.000 0.906 10 G HN 0.709 nan 8.290 nan 0.000 0.675 11 E N 0.175 120.380 120.200 0.007 0.000 2.641 11 E HA 0.385 4.734 4.350 -0.003 0.000 0.224 11 E C 1.213 177.848 176.600 0.059 0.000 0.951 11 E CA 0.155 56.584 56.400 0.049 0.000 1.102 11 E CB 1.400 31.102 29.700 0.003 0.000 1.091 11 E HN 0.977 nan 8.360 nan 0.000 0.507 12 A N 1.396 124.251 122.820 0.058 0.000 2.511 12 A HA 0.014 4.333 4.320 -0.003 0.000 0.242 12 A C 0.651 178.295 177.584 0.100 0.000 1.069 12 A CA 0.109 52.183 52.037 0.061 0.000 0.763 12 A CB -0.081 18.943 19.000 0.041 0.000 1.001 12 A HN 0.259 nan 8.150 nan 0.000 0.498 13 N N 1.219 119.955 118.700 0.060 0.000 2.094 13 N HA -0.238 4.500 4.740 -0.003 0.000 0.191 13 N C 2.109 177.652 175.510 0.056 0.000 1.023 13 N CA 1.627 54.705 53.050 0.047 0.000 0.857 13 N CB -0.115 38.389 38.487 0.028 0.000 1.013 13 N HN 0.855 nan 8.380 nan 0.000 0.426 14 S N 0.656 116.398 115.700 0.069 0.000 2.370 14 S HA -0.201 4.268 4.470 -0.003 0.000 0.226 14 S C 1.834 176.502 174.600 0.113 0.000 1.033 14 S CA 0.803 59.047 58.200 0.074 0.000 1.011 14 S CB -0.763 62.481 63.200 0.074 0.000 0.852 14 S HN 0.367 nan 8.310 nan 0.000 0.457 15 F N 2.562 122.503 119.950 -0.016 0.000 2.146 15 F HA 0.167 4.692 4.527 -0.003 0.000 0.298 15 F C 2.009 177.795 175.800 -0.023 0.000 1.096 15 F CA 0.913 58.900 58.000 -0.022 0.000 1.275 15 F CB -0.385 38.595 39.000 -0.033 0.000 1.008 15 F HN 0.121 nan 8.300 nan 0.000 0.480 16 L N -0.071 121.147 121.223 -0.009 0.000 2.083 16 L HA -0.220 4.119 4.340 -0.003 0.000 0.209 16 L C 2.311 179.098 176.870 -0.139 0.000 1.083 16 L CA 1.688 56.460 54.840 -0.114 0.000 0.752 16 L CB -0.884 41.170 42.059 -0.009 0.000 0.899 16 L HN 0.200 nan 8.230 nan 0.000 0.433 17 E N -0.222 119.932 120.200 -0.076 0.000 2.110 17 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 17 E C 2.295 178.841 176.600 -0.090 0.000 0.988 17 E CA 1.215 57.581 56.400 -0.057 0.000 0.804 17 E CB -0.099 29.590 29.700 -0.019 0.000 0.745 17 E HN 0.274 nan 8.360 nan 0.000 0.458 18 V N 1.691 121.519 119.914 -0.143 0.000 2.287 18 V HA -0.277 3.841 4.120 -0.003 0.000 0.248 18 V C 2.334 178.290 176.094 -0.230 0.000 1.053 18 V CA 1.573 63.770 62.300 -0.171 0.000 1.027 18 V CB -0.480 31.223 31.823 -0.200 0.000 0.646 18 V HN 0.286 nan 8.190 nan 0.000 0.447 19 L N -0.230 120.768 121.223 -0.375 0.000 2.083 19 L HA -0.226 4.112 4.340 -0.003 0.000 0.209 19 L C 2.594 179.349 176.870 -0.192 0.000 1.083 19 L CA 2.082 56.731 54.840 -0.317 0.000 0.752 19 L CB -0.627 41.204 42.059 -0.380 0.000 0.899 19 L HN 0.465 nan 8.230 nan 0.000 0.433 20 E N 0.182 120.296 120.200 -0.144 0.000 2.051 20 E HA -0.302 4.046 4.350 -0.003 0.000 0.192 20 E C 2.220 178.812 176.600 -0.013 0.000 0.991 20 E CA 1.354 57.704 56.400 -0.083 0.000 0.799 20 E CB -0.014 29.680 29.700 -0.011 0.000 0.748 20 E HN 0.449 nan 8.360 nan 0.000 0.449 21 Q N 0.243 120.053 119.800 0.018 0.000 2.061 21 Q HA -0.165 4.173 4.340 -0.003 0.000 0.204 21 Q C 2.220 178.243 176.000 0.038 0.000 0.984 21 Q CA 1.913 57.757 55.803 0.069 0.000 0.846 21 Q CB 0.048 28.802 28.738 0.026 0.000 0.902 21 Q HN 0.252 nan 8.270 nan 0.000 0.421 22 V N 1.241 121.135 119.914 -0.034 0.000 2.490 22 V HA -0.259 3.859 4.120 -0.003 0.000 0.250 22 V C 2.502 178.556 176.094 -0.067 0.000 1.061 22 V CA 1.887 64.164 62.300 -0.039 0.000 1.064 22 V CB -0.702 31.077 31.823 -0.074 0.000 0.670 22 V HN 0.582 nan 8.190 nan 0.000 0.461 23 S N -0.836 114.774 115.700 -0.150 0.000 2.402 23 S HA -0.218 4.250 4.470 -0.003 0.000 0.229 23 S C 1.874 176.318 174.600 -0.260 0.000 1.021 23 S CA 1.249 59.307 58.200 -0.236 0.000 0.974 23 S CB -0.526 62.464 63.200 -0.349 0.000 0.800 23 S HN 0.714 nan 8.310 nan 0.000 0.484 24 H N 1.063 120.128 119.070 -0.009 0.000 2.415 24 H HA 0.286 4.841 4.556 -0.003 0.000 0.297 24 H C 2.089 177.438 175.328 0.034 0.000 1.048 24 H CA 1.115 57.169 56.048 0.010 0.000 1.365 24 H CB -0.212 29.558 29.762 0.013 0.000 1.421 24 H HN 0.371 nan 8.280 nan 0.000 0.533 25 L N 0.234 121.542 121.223 0.143 0.000 2.179 25 L HA -0.014 4.325 4.340 -0.003 0.000 0.208 25 L C 2.834 179.753 176.870 0.081 0.000 1.096 25 L CA 0.643 55.565 54.840 0.136 0.000 0.779 25 L CB -0.370 41.772 42.059 0.138 0.000 0.922 25 L HN 0.164 nan 8.230 nan 0.000 0.443 26 A N 1.060 123.905 122.820 0.042 0.000 1.892 26 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 26 A C -0.211 177.385 177.584 0.021 0.000 1.188 26 A CA 1.929 53.979 52.037 0.022 0.000 0.631 26 A CB -1.884 17.108 19.000 -0.012 0.000 0.822 26 A HN 0.285 nan 8.150 nan 0.000 0.447 27 P HA 0.042 nan 4.420 nan 0.000 0.230 27 P C 0.043 177.351 177.300 0.013 0.000 1.158 27 P CA 0.576 63.687 63.100 0.018 0.000 0.769 27 P CB -0.100 31.612 31.700 0.021 0.000 0.807 28 L N -0.315 120.914 121.223 0.009 0.000 2.418 28 L HA 0.166 4.505 4.340 -0.003 0.000 0.265 28 L C 1.207 178.048 176.870 -0.048 0.000 1.143 28 L CA -0.200 54.617 54.840 -0.037 0.000 0.809 28 L CB 0.322 42.335 42.059 -0.078 0.000 1.124 28 L HN -0.294 nan 8.230 nan 0.000 0.456 29 D N 0.494 120.848 120.400 -0.077 0.000 2.319 29 D HA 0.020 4.658 4.640 -0.003 0.000 0.230 29 D C 0.220 176.459 176.300 -0.101 0.000 1.094 29 D CA 0.443 54.407 54.000 -0.059 0.000 0.856 29 D CB 0.213 40.989 40.800 -0.041 0.000 0.915 29 D HN 0.229 nan 8.370 nan 0.000 0.517 30 K N 1.644 121.916 120.400 -0.212 0.000 2.185 30 K HA 0.264 4.582 4.320 -0.003 0.000 0.271 30 K C -2.307 174.244 176.600 -0.082 0.000 1.013 30 K CA -1.872 54.229 56.287 -0.310 0.000 0.943 30 K CB 0.385 32.308 32.500 -0.962 0.000 0.998 30 K HN 0.003 nan 8.250 nan 0.000 0.468 31 P HA 0.115 nan 4.420 nan 0.000 0.271 31 P C -0.548 176.868 177.300 0.195 0.000 1.218 31 P CA -0.285 62.886 63.100 0.120 0.000 0.780 31 P CB 0.689 32.471 31.700 0.137 0.000 0.901 32 V N 3.795 123.818 119.914 0.182 0.000 2.656 32 V HA 0.298 4.417 4.120 -0.003 0.000 0.307 32 V C -0.081 176.112 176.094 0.164 0.000 1.051 32 V CA -0.807 61.607 62.300 0.189 0.000 0.893 32 V CB 1.955 33.880 31.823 0.170 0.000 0.999 32 V HN 0.386 nan 8.190 nan 0.000 0.426 33 L N 6.261 127.567 121.223 0.138 0.000 2.287 33 L HA 0.645 4.984 4.340 -0.003 0.000 0.287 33 L C -0.554 176.377 176.870 0.102 0.000 1.022 33 L CA 0.170 55.077 54.840 0.111 0.000 0.814 33 L CB 1.070 43.175 42.059 0.075 0.000 1.217 33 L HN 0.540 nan 8.230 nan 0.000 0.420 34 I N 6.363 127.007 120.570 0.124 0.000 2.330 34 I HA 0.353 4.522 4.170 -0.003 0.000 0.289 34 I C -0.581 175.590 176.117 0.091 0.000 1.001 34 I CA -0.538 60.831 61.300 0.115 0.000 1.193 34 I CB 1.183 39.277 38.000 0.158 0.000 1.345 34 I HN 0.351 nan 8.210 nan 0.000 0.461 35 I N 5.363 125.970 120.570 0.061 0.000 2.336 35 I HA 0.735 4.903 4.170 -0.003 0.000 0.292 35 I C 0.561 176.708 176.117 0.051 0.000 0.991 35 I CA -0.182 61.143 61.300 0.041 0.000 1.227 35 I CB 0.831 38.842 38.000 0.018 0.000 1.366 35 I HN 0.764 nan 8.210 nan 0.000 0.466 36 G N 5.146 113.978 108.800 0.053 0.000 2.387 36 G HA2 0.299 4.258 3.960 -0.003 0.000 0.294 36 G HA3 0.299 4.258 3.960 -0.003 0.000 0.294 36 G C -1.159 173.774 174.900 0.054 0.000 1.509 36 G CA -0.759 44.375 45.100 0.056 0.000 0.806 36 G HN 0.478 nan 8.290 nan 0.000 0.546 37 E N -0.019 120.211 120.200 0.049 0.000 2.409 37 E HA 0.252 4.600 4.350 -0.003 0.000 0.257 37 E C 0.907 177.542 176.600 0.059 0.000 1.150 37 E CA -0.407 56.022 56.400 0.047 0.000 0.942 37 E CB 0.710 30.435 29.700 0.042 0.000 0.979 37 E HN 0.642 nan 8.360 nan 0.000 0.447 38 R N -0.090 120.445 120.500 0.057 0.000 2.698 38 R HA 0.136 4.474 4.340 -0.003 0.000 0.266 38 R C 0.711 177.052 176.300 0.069 0.000 1.026 38 R CA 0.486 56.626 56.100 0.066 0.000 1.102 38 R CB -0.061 30.276 30.300 0.061 0.000 0.978 38 R HN 0.727 nan 8.270 nan 0.000 0.436 39 G N 1.544 110.386 108.800 0.070 0.000 2.155 39 G HA2 -0.353 3.606 3.960 -0.003 0.000 0.257 39 G HA3 -0.353 3.606 3.960 -0.003 0.000 0.257 39 G C 0.639 175.569 174.900 0.049 0.000 0.983 39 G CA 0.693 45.829 45.100 0.060 0.000 0.676 39 G HN 0.904 nan 8.290 nan 0.000 0.528 40 T N -2.590 111.999 114.554 0.059 0.000 3.081 40 T HA 0.456 4.804 4.350 -0.003 0.000 0.250 40 T C 2.012 176.751 174.700 0.066 0.000 1.100 40 T CA 1.295 63.426 62.100 0.053 0.000 1.038 40 T CB 0.565 69.472 68.868 0.065 0.000 0.962 40 T HN 2.148 nan 8.240 nan 0.000 0.516 41 G N 1.598 110.440 108.800 0.070 0.000 2.141 41 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.195 41 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.195 41 G C 0.612 175.552 174.900 0.066 0.000 1.012 41 G CA 0.157 45.299 45.100 0.071 0.000 0.696 41 G HN 0.491 nan 8.290 nan 0.000 0.508 42 K N -0.269 120.182 120.400 0.085 0.000 2.025 42 K HA -0.044 4.274 4.320 -0.003 0.000 0.207 42 K C 2.048 178.606 176.600 -0.070 0.000 1.049 42 K CA 1.468 57.808 56.287 0.089 0.000 0.933 42 K CB -0.027 32.599 32.500 0.209 0.000 0.714 42 K HN 0.499 nan 8.250 nan 0.000 0.438 43 E N 1.149 121.307 120.200 -0.070 0.000 2.110 43 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 43 E C 1.984 178.436 176.600 -0.246 0.000 0.988 43 E CA 0.718 56.919 56.400 -0.332 0.000 0.804 43 E CB 0.053 29.763 29.700 0.017 0.000 0.745 43 E HN 0.200 nan 8.360 nan 0.000 0.458 44 L N 0.682 121.845 121.223 -0.101 0.000 2.083 44 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 44 L C 2.378 179.189 176.870 -0.098 0.000 1.083 44 L CA 0.555 55.349 54.840 -0.078 0.000 0.752 44 L CB -0.325 41.729 42.059 -0.009 0.000 0.899 44 L HN 0.312 nan 8.230 nan 0.000 0.433 45 I N 0.027 120.549 120.570 -0.081 0.000 2.252 45 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 45 I C 2.851 178.904 176.117 -0.107 0.000 1.102 45 I CA 1.461 62.721 61.300 -0.068 0.000 1.385 45 I CB -1.387 36.602 38.000 -0.018 0.000 1.064 45 I HN 0.167 nan 8.210 nan 0.000 0.414 46 A N 0.106 122.802 122.820 -0.207 0.000 1.908 46 A HA -0.247 4.071 4.320 -0.003 0.000 0.218 46 A C 2.636 180.112 177.584 -0.179 0.000 1.181 46 A CA 2.315 54.249 52.037 -0.172 0.000 0.627 46 A CB -0.900 17.778 19.000 -0.537 0.000 0.818 46 A HN 0.413 nan 8.150 nan 0.000 0.445 47 S N -0.947 114.492 115.700 -0.435 0.000 2.368 47 S HA -0.206 4.262 4.470 -0.003 0.000 0.225 47 S C 2.216 176.723 174.600 -0.157 0.000 1.030 47 S CA 1.573 59.367 58.200 -0.675 0.000 0.999 47 S CB -0.372 62.534 63.200 -0.489 0.000 0.844 47 S HN 0.607 nan 8.310 nan 0.000 0.459 48 R N 0.188 120.639 120.500 -0.080 0.000 2.091 48 R HA -0.026 4.312 4.340 -0.003 0.000 0.238 48 R C 2.292 178.588 176.300 -0.006 0.000 1.136 48 R CA 1.562 57.655 56.100 -0.011 0.000 0.959 48 R CB -0.400 29.872 30.300 -0.045 0.000 0.856 48 R HN 0.441 nan 8.270 nan 0.000 0.437 49 L N -0.889 120.325 121.223 -0.014 0.000 2.083 49 L HA -0.213 4.126 4.340 -0.003 0.000 0.209 49 L C 2.512 179.400 176.870 0.031 0.000 1.083 49 L CA 1.634 56.486 54.840 0.019 0.000 0.752 49 L CB -0.528 41.566 42.059 0.058 0.000 0.899 49 L HN 0.353 nan 8.230 nan 0.000 0.433 50 H N -0.872 118.134 119.070 -0.108 0.000 2.333 50 H HA -0.173 4.381 4.556 -0.002 0.000 0.302 50 H C 2.010 177.205 175.328 -0.221 0.000 1.075 50 H CA 1.789 57.726 56.048 -0.185 0.000 1.348 50 H CB -0.201 29.347 29.762 -0.356 0.000 1.393 50 H HN 0.265 nan 8.280 nan 0.000 0.509 51 Y N -0.332 119.933 120.300 -0.059 0.000 2.439 51 Y HA -0.006 4.542 4.550 -0.003 0.000 0.292 51 Y C 1.961 177.791 175.900 -0.116 0.000 1.130 51 Y CA 0.512 58.571 58.100 -0.068 0.000 1.254 51 Y CB 0.209 38.646 38.460 -0.038 0.000 1.000 51 Y HN 0.186 nan 8.280 nan 0.000 0.554 52 L N -0.451 120.769 121.223 -0.006 0.000 2.592 52 L HA 0.072 4.410 4.340 -0.003 0.000 0.227 52 L C 1.080 177.916 176.870 -0.057 0.000 1.127 52 L CA -0.156 54.644 54.840 -0.067 0.000 0.884 52 L CB -0.210 41.809 42.059 -0.067 0.000 1.065 52 L HN 0.098 nan 8.230 nan 0.000 0.457 53 S N -1.610 114.067 115.700 -0.037 0.000 2.707 53 S HA 0.135 4.603 4.470 -0.003 0.000 0.276 53 S C 1.313 175.967 174.600 0.090 0.000 1.179 53 S CA -0.057 58.143 58.200 -0.000 0.000 0.992 53 S CB 1.572 64.764 63.200 -0.013 0.000 1.030 53 S HN 0.194 nan 8.310 nan 0.000 0.554 54 S N 0.373 116.130 115.700 0.095 0.000 2.474 54 S HA -0.025 4.444 4.470 -0.003 0.000 0.235 54 S C 1.335 176.001 174.600 0.110 0.000 0.997 54 S CA 0.212 58.509 58.200 0.162 0.000 0.949 54 S CB -0.535 62.716 63.200 0.085 0.000 0.766 54 S HN 0.749 nan 8.310 nan 0.000 0.517 55 R N 0.859 121.367 120.500 0.013 0.000 2.319 55 R HA 0.125 4.463 4.340 -0.003 0.000 0.204 55 R C 1.780 177.913 176.300 -0.279 0.000 0.954 55 R CA 0.528 56.578 56.100 -0.083 0.000 1.066 55 R CB -0.307 29.997 30.300 0.008 0.000 0.991 55 R HN 0.795 nan 8.270 nan 0.000 0.486 56 W N 0.880 121.943 121.300 -0.394 0.000 2.341 56 W HA -0.213 4.446 4.660 -0.003 0.000 0.283 56 W C 0.538 176.962 176.519 -0.159 0.000 1.215 56 W CA 0.814 57.858 57.345 -0.501 0.000 1.211 56 W CB -0.503 28.846 29.460 -0.186 0.000 1.131 56 W HN 0.173 nan 8.180 nan 0.000 0.552 57 Q N 0.650 119.985 119.800 -0.775 0.000 2.392 57 Q HA 0.156 4.494 4.340 -0.003 0.000 0.203 57 Q C 1.486 177.365 176.000 -0.201 0.000 0.917 57 Q CA 0.450 55.882 55.803 -0.619 0.000 0.939 57 Q CB 0.331 28.521 28.738 -0.914 0.000 1.063 57 Q HN 0.220 nan 8.270 nan 0.000 0.516 58 G N 2.260 111.009 108.800 -0.085 0.000 2.588 58 G HA2 0.268 4.226 3.960 -0.003 0.000 0.281 58 G HA3 0.268 4.226 3.960 -0.003 0.000 0.281 58 G C -2.487 172.512 174.900 0.165 0.000 1.236 58 G CA -0.916 44.214 45.100 0.050 0.000 0.969 58 G HN -0.041 nan 8.290 nan 0.000 0.504 59 P HA 0.263 nan 4.420 nan 0.000 0.277 59 P C -1.430 175.740 177.300 -0.217 0.000 1.240 59 P CA -0.298 62.792 63.100 -0.017 0.000 0.798 59 P CB 1.243 32.920 31.700 -0.039 0.000 0.979 60 F N 3.941 123.643 119.950 -0.413 0.000 2.445 60 F HA 0.439 4.965 4.527 -0.002 0.000 0.348 60 F C -1.091 174.585 175.800 -0.206 0.000 1.125 60 F CA -1.048 56.634 58.000 -0.530 0.000 0.983 60 F CB 0.533 39.182 39.000 -0.586 0.000 1.198 60 F HN 0.050 nan 8.300 nan 0.000 0.436 61 I N 4.377 124.509 120.570 -0.730 0.000 2.530 61 I HA 0.459 4.628 4.170 -0.003 0.000 0.297 61 I C -0.265 175.475 176.117 -0.629 0.000 1.011 61 I CA -0.577 60.422 61.300 -0.503 0.000 1.107 61 I CB 1.678 39.477 38.000 -0.336 0.000 1.285 61 I HN 0.495 nan 8.210 nan 0.000 0.436 62 S N 5.595 121.070 115.700 -0.374 0.000 2.599 62 S HA 0.868 5.336 4.470 -0.003 0.000 0.294 62 S C -0.999 173.495 174.600 -0.177 0.000 1.094 62 S CA -0.614 57.456 58.200 -0.216 0.000 0.931 62 S CB 2.799 66.006 63.200 0.012 0.000 1.093 62 S HN 0.470 nan 8.310 nan 0.000 0.488 63 L N 2.199 123.297 121.223 -0.209 0.000 2.565 63 L HA 0.522 4.860 4.340 -0.003 0.000 0.261 63 L C -1.688 175.059 176.870 -0.204 0.000 0.932 63 L CA -0.348 54.383 54.840 -0.183 0.000 0.878 63 L CB 1.922 43.854 42.059 -0.212 0.000 1.333 63 L HN 0.627 nan 8.230 nan 0.000 0.409 64 N N 3.630 122.254 118.700 -0.127 0.000 2.462 64 N HA 0.185 4.923 4.740 -0.003 0.000 0.242 64 N C 0.638 176.097 175.510 -0.086 0.000 1.010 64 N CA -0.177 52.808 53.050 -0.108 0.000 0.939 64 N CB 1.242 39.699 38.487 -0.050 0.000 1.127 64 N HN 0.916 nan 8.380 nan 0.000 0.509 65 C N 2.393 121.637 119.300 -0.094 0.000 2.422 65 C HA -0.062 4.397 4.460 -0.003 0.000 0.279 65 C C 2.450 177.424 174.990 -0.027 0.000 1.305 65 C CA 0.953 59.936 59.018 -0.058 0.000 1.757 65 C CB -1.281 26.434 27.740 -0.041 0.000 1.962 65 C HN 0.843 nan 8.230 nan 0.000 0.499 66 A N 0.129 122.936 122.820 -0.023 0.000 2.119 66 A HA 0.301 4.620 4.320 -0.003 0.000 0.217 66 A C 2.202 179.783 177.584 -0.005 0.000 1.153 66 A CA 1.422 53.456 52.037 -0.006 0.000 0.692 66 A CB -0.418 18.581 19.000 -0.001 0.000 0.799 66 A HN 0.554 nan 8.150 nan 0.000 0.458 67 A N -0.918 121.895 122.820 -0.012 0.000 2.123 67 A HA 0.461 4.779 4.320 -0.003 0.000 0.214 67 A C 0.750 178.330 177.584 -0.007 0.000 1.152 67 A CA 0.310 52.343 52.037 -0.008 0.000 0.728 67 A CB -0.120 18.874 19.000 -0.010 0.000 0.814 67 A HN 0.400 nan 8.150 nan 0.000 0.464 68 L N 0.594 121.811 121.223 -0.009 0.000 2.362 68 L HA 0.302 4.640 4.340 -0.003 0.000 0.271 68 L C -0.254 176.615 176.870 -0.002 0.000 1.002 68 L CA -1.114 53.721 54.840 -0.008 0.000 0.818 68 L CB 1.846 43.898 42.059 -0.011 0.000 1.298 68 L HN 0.448 nan 8.230 nan 0.000 0.420 69 N N 0.038 118.736 118.700 -0.002 0.000 2.297 69 N HA -0.088 4.650 4.740 -0.003 0.000 0.232 69 N C 0.699 176.213 175.510 0.006 0.000 1.311 69 N CA -0.223 52.828 53.050 0.001 0.000 0.897 69 N CB 0.681 39.166 38.487 -0.004 0.000 1.137 69 N HN 0.722 nan 8.380 nan 0.000 0.449 70 E N -0.124 120.083 120.200 0.011 0.000 2.070 70 E HA -0.317 4.032 4.350 -0.003 0.000 0.197 70 E C 0.824 177.440 176.600 0.028 0.000 1.004 70 E CA 1.433 57.847 56.400 0.023 0.000 0.805 70 E CB -0.067 29.645 29.700 0.021 0.000 0.744 70 E HN 0.608 nan 8.360 nan 0.000 0.451 71 N N -0.392 118.315 118.700 0.012 0.000 2.354 71 N HA -0.123 4.615 4.740 -0.003 0.000 0.179 71 N C 1.873 177.383 175.510 0.001 0.000 1.021 71 N CA 1.186 54.241 53.050 0.008 0.000 0.887 71 N CB -0.241 38.237 38.487 -0.014 0.000 0.974 71 N HN 0.239 nan 8.380 nan 0.000 0.437 72 L N 0.315 121.533 121.223 -0.008 0.000 2.179 72 L HA 0.131 4.470 4.340 -0.003 0.000 0.208 72 L C 2.428 179.305 176.870 0.012 0.000 1.096 72 L CA 1.103 55.935 54.840 -0.014 0.000 0.779 72 L CB -1.554 40.492 42.059 -0.022 0.000 0.922 72 L HN 0.116 nan 8.230 nan 0.000 0.443 73 L N -0.137 121.095 121.223 0.015 0.000 2.027 73 L HA -0.148 4.190 4.340 -0.003 0.000 0.206 73 L C 2.313 179.197 176.870 0.024 0.000 1.074 73 L CA 2.563 57.407 54.840 0.006 0.000 0.745 73 L CB -0.771 41.294 42.059 0.009 0.000 0.898 73 L HN 0.563 nan 8.230 nan 0.000 0.433 74 D N -1.097 119.363 120.400 0.100 0.000 2.116 74 D HA -0.205 4.433 4.640 -0.003 0.000 0.193 74 D C 2.158 178.606 176.300 0.246 0.000 0.998 74 D CA 1.742 55.888 54.000 0.243 0.000 0.836 74 D CB -0.039 40.883 40.800 0.204 0.000 0.951 74 D HN 0.383 nan 8.370 nan 0.000 0.449 75 S N -0.686 115.111 115.700 0.162 0.000 2.387 75 S HA -0.111 4.357 4.470 -0.003 0.000 0.226 75 S C 1.707 176.462 174.600 0.259 0.000 1.026 75 S CA 0.917 59.254 58.200 0.228 0.000 0.972 75 S CB -0.182 63.077 63.200 0.097 0.000 0.814 75 S HN 0.234 nan 8.310 nan 0.000 0.477 76 E N 1.174 121.460 120.200 0.143 0.000 2.106 76 E HA 0.036 4.384 4.350 -0.003 0.000 0.192 76 E C 1.833 178.408 176.600 -0.041 0.000 0.984 76 E CA 0.756 57.223 56.400 0.112 0.000 0.806 76 E CB -0.155 29.571 29.700 0.044 0.000 0.750 76 E HN 0.374 nan 8.360 nan 0.000 0.458 77 L N -1.240 119.878 121.223 -0.176 0.000 2.102 77 L HA 0.025 4.363 4.340 -0.003 0.000 0.202 77 L C 1.270 177.923 176.870 -0.361 0.000 1.076 77 L CA 0.831 55.418 54.840 -0.421 0.000 0.761 77 L CB -0.018 41.525 42.059 -0.860 0.000 0.921 77 L HN 0.195 nan 8.230 nan 0.000 0.444 78 F N -0.488 119.564 119.950 0.169 0.000 2.721 78 F HA 0.355 4.879 4.527 -0.006 0.000 0.301 78 F C 1.283 177.147 175.800 0.108 0.000 1.096 78 F CA 0.298 58.385 58.000 0.145 0.000 1.308 78 F CB 0.147 39.203 39.000 0.093 0.000 1.086 78 F HN 0.139 nan 8.300 nan 0.000 0.587 79 G N 0.989 109.923 108.800 0.224 0.000 2.795 79 G HA2 -0.055 3.904 3.960 -0.003 0.000 0.664 79 G HA3 -0.055 3.904 3.960 -0.003 0.000 0.664 79 G C -1.140 173.937 174.900 0.295 0.000 1.381 79 G CA -0.422 44.791 45.100 0.187 0.000 0.853 79 G HN 0.670 nan 8.290 nan 0.000 0.545 80 H N -1.301 117.867 119.070 0.163 0.000 3.017 80 H HA 0.660 5.217 4.556 0.001 0.000 0.346 80 H C -0.302 175.082 175.328 0.095 0.000 1.286 80 H CA -0.362 55.757 56.048 0.119 0.000 1.120 80 H CB 1.419 31.245 29.762 0.106 0.000 1.860 80 H HN 0.458 nan 8.280 nan 0.000 0.542 81 E N 0.707 120.984 120.200 0.127 0.000 2.526 81 E HA 0.387 4.736 4.350 -0.003 0.000 0.208 81 E C 0.747 177.409 176.600 0.104 0.000 0.997 81 E CA 0.346 56.783 56.400 0.062 0.000 0.961 81 E CB 0.857 30.588 29.700 0.051 0.000 1.030 81 E HN 0.823 nan 8.360 nan 0.000 0.483 91 R N 1.757 122.237 120.500 -0.033 0.000 2.679 91 R HA 0.225 4.563 4.340 -0.003 0.000 0.268 91 R C -0.911 175.342 176.300 -0.077 0.000 1.044 91 R CA 0.160 56.218 56.100 -0.071 0.000 1.105 91 R CB 0.381 30.645 30.300 -0.059 0.000 0.989 91 R HN 0.696 nan 8.270 nan 0.000 0.447 92 H N 4.341 123.218 119.070 -0.322 0.000 2.673 92 H HA 0.375 4.930 4.556 -0.002 0.000 0.293 92 H C -2.301 172.917 175.328 -0.183 0.000 1.065 92 H CA -2.251 53.625 56.048 -0.285 0.000 1.236 92 H CB 0.883 30.344 29.762 -0.502 0.000 1.389 92 H HN 0.288 nan 8.280 nan 0.000 0.481 93 P HA 0.158 nan 4.420 nan 0.000 0.268 93 P C 0.444 177.497 177.300 -0.411 0.000 1.204 93 P CA 0.027 62.954 63.100 -0.289 0.000 0.768 93 P CB 1.163 32.749 31.700 -0.190 0.000 0.842 94 G N 2.453 111.143 108.800 -0.183 0.000 2.563 94 G HA2 0.096 4.054 3.960 -0.003 0.000 0.283 94 G HA3 0.096 4.054 3.960 -0.003 0.000 0.283 94 G C 0.858 175.685 174.900 -0.122 0.000 1.309 94 G CA -0.425 44.600 45.100 -0.125 0.000 1.022 94 G HN 0.269 nan 8.290 nan 0.000 0.501 95 R N -0.657 119.755 120.500 -0.146 0.000 2.115 95 R HA 0.032 4.370 4.340 -0.003 0.000 0.226 95 R C 2.220 178.388 176.300 -0.219 0.000 1.100 95 R CA 0.674 56.646 56.100 -0.214 0.000 0.980 95 R CB -0.839 29.280 30.300 -0.301 0.000 0.875 95 R HN 0.585 nan 8.270 nan 0.000 0.445 96 F N 1.545 121.422 119.950 -0.121 0.000 2.102 96 F HA -0.181 4.343 4.527 -0.004 0.000 0.298 96 F C 2.335 178.105 175.800 -0.050 0.000 1.105 96 F CA 1.501 59.462 58.000 -0.065 0.000 1.239 96 F CB -0.095 38.899 39.000 -0.010 0.000 0.991 96 F HN 0.112 nan 8.300 nan 0.000 0.474 97 E N -0.161 120.115 120.200 0.126 0.000 2.051 97 E HA -0.217 4.131 4.350 -0.003 0.000 0.192 97 E C 2.163 178.760 176.600 -0.004 0.000 0.991 97 E CA 1.233 57.661 56.400 0.046 0.000 0.799 97 E CB -0.200 29.504 29.700 0.006 0.000 0.748 97 E HN 0.365 nan 8.360 nan 0.000 0.449 98 R N 0.185 120.656 120.500 -0.049 0.000 2.189 98 R HA 0.005 4.343 4.340 -0.003 0.000 0.223 98 R C 1.834 178.092 176.300 -0.070 0.000 1.092 98 R CA 0.895 56.954 56.100 -0.069 0.000 0.989 98 R CB -0.016 30.224 30.300 -0.101 0.000 0.876 98 R HN 0.067 nan 8.270 nan 0.000 0.457 99 A N 0.986 123.760 122.820 -0.077 0.000 2.278 99 A HA -0.016 4.302 4.320 -0.003 0.000 0.212 99 A C -0.018 177.557 177.584 -0.016 0.000 1.213 99 A CA -0.297 51.690 52.037 -0.083 0.000 0.840 99 A CB -0.054 18.855 19.000 -0.152 0.000 0.866 99 A HN 0.075 nan 8.150 nan 0.000 0.489 100 D N -0.164 120.242 120.400 0.010 0.000 2.458 100 D HA 0.339 4.978 4.640 -0.003 0.000 0.243 100 D C 1.396 177.709 176.300 0.021 0.000 1.146 100 D CA 1.711 55.731 54.000 0.033 0.000 0.877 100 D CB 0.288 41.104 40.800 0.028 0.000 1.176 100 D HN 0.515 nan 8.370 nan 0.000 0.461 101 G N 1.948 110.767 108.800 0.031 0.000 2.162 101 G HA2 -0.128 3.831 3.960 -0.003 0.000 0.260 101 G HA3 -0.128 3.831 3.960 -0.003 0.000 0.260 101 G C 0.599 175.526 174.900 0.044 0.000 0.976 101 G CA 0.456 45.570 45.100 0.024 0.000 0.655 101 G HN 0.933 nan 8.290 nan 0.000 0.533 102 G N -1.943 106.893 108.800 0.060 0.000 3.195 102 G HA2 0.760 4.718 3.960 -0.003 0.000 0.217 102 G HA3 0.760 4.718 3.960 -0.003 0.000 0.217 102 G C -0.753 174.207 174.900 0.099 0.000 1.166 102 G CA 0.551 45.721 45.100 0.117 0.000 0.812 102 G HN 0.764 nan 8.290 nan 0.000 0.617 103 T N 0.338 114.908 114.554 0.028 0.000 2.863 103 T HA 0.553 4.901 4.350 -0.003 0.000 0.285 103 T C -1.397 173.193 174.700 -0.183 0.000 1.009 103 T CA -0.239 61.876 62.100 0.023 0.000 0.989 103 T CB 1.888 70.887 68.868 0.218 0.000 1.004 103 T HN 0.487 nan 8.240 nan 0.000 0.455 104 L N 3.593 124.715 121.223 -0.167 0.000 2.325 104 L HA 0.733 5.072 4.340 -0.003 0.000 0.281 104 L C -1.508 175.256 176.870 -0.177 0.000 1.004 104 L CA -0.928 53.728 54.840 -0.305 0.000 0.823 104 L CB 0.855 42.655 42.059 -0.432 0.000 1.236 104 L HN 0.620 nan 8.230 nan 0.000 0.415 105 F N 6.404 126.110 119.950 -0.407 0.000 2.388 105 F HA 0.589 5.116 4.527 -0.001 0.000 0.358 105 F C -1.335 174.351 175.800 -0.190 0.000 1.122 105 F CA -1.034 56.834 58.000 -0.219 0.000 1.056 105 F CB 0.862 39.750 39.000 -0.185 0.000 1.155 105 F HN 0.348 nan 8.300 nan 0.000 0.461 106 L N 6.376 127.256 121.223 -0.572 0.000 2.277 106 L HA 0.314 4.653 4.340 -0.003 0.000 0.284 106 L C -0.500 175.954 176.870 -0.694 0.000 1.028 106 L CA -0.697 53.822 54.840 -0.535 0.000 0.835 106 L CB 0.974 42.876 42.059 -0.263 0.000 1.215 106 L HN 0.529 nan 8.230 nan 0.000 0.425 107 D N 2.764 122.716 120.400 -0.747 0.000 2.294 107 D HA 0.137 4.775 4.640 -0.003 0.000 0.250 107 D C 0.246 176.417 176.300 -0.215 0.000 1.058 107 D CA -0.011 53.675 54.000 -0.523 0.000 0.950 107 D CB 0.973 41.530 40.800 -0.405 0.000 1.158 107 D HN 0.508 nan 8.370 nan 0.000 0.453 108 E N 0.556 120.690 120.200 -0.109 0.000 2.297 108 E HA -0.253 4.095 4.350 -0.003 0.000 0.228 108 E C 0.910 177.496 176.600 -0.025 0.000 1.213 108 E CA -0.153 56.221 56.400 -0.044 0.000 0.712 108 E CB -1.070 28.613 29.700 -0.028 0.000 1.202 108 E HN 0.345 nan 8.360 nan 0.000 0.376 109 L N 0.126 121.334 121.223 -0.024 0.000 2.127 109 L HA -0.179 4.160 4.340 -0.003 0.000 0.211 109 L C 2.359 179.313 176.870 0.139 0.000 1.089 109 L CA 2.560 57.431 54.840 0.051 0.000 0.757 109 L CB -0.290 41.808 42.059 0.065 0.000 0.899 109 L HN 0.392 nan 8.230 nan 0.000 0.434 110 A N -1.602 121.258 122.820 0.066 0.000 2.121 110 A HA -0.148 4.171 4.320 -0.003 0.000 0.218 110 A C 2.170 179.838 177.584 0.140 0.000 1.154 110 A CA 1.609 53.707 52.037 0.102 0.000 0.679 110 A CB -1.109 17.882 19.000 -0.015 0.000 0.795 110 A HN 0.620 nan 8.150 nan 0.000 0.458 111 T N -2.758 111.849 114.554 0.088 0.000 3.129 111 T HA 0.493 4.842 4.350 -0.003 0.000 0.251 111 T C 0.746 175.489 174.700 0.073 0.000 1.117 111 T CA 0.391 62.532 62.100 0.069 0.000 1.034 111 T CB -0.452 68.437 68.868 0.035 0.000 0.968 111 T HN 0.586 nan 8.240 nan 0.000 0.526 112 A N 3.314 126.194 122.820 0.100 0.000 2.492 112 A HA 0.519 4.837 4.320 -0.003 0.000 0.254 112 A C -2.231 175.392 177.584 0.064 0.000 1.091 112 A CA -1.306 50.780 52.037 0.081 0.000 0.768 112 A CB -0.178 18.883 19.000 0.101 0.000 1.028 112 A HN 0.306 nan 8.150 nan 0.000 0.498 113 P HA 0.029 nan 4.420 nan 0.000 0.270 113 P C 1.200 178.502 177.300 0.004 0.000 1.223 113 P CA -0.320 62.797 63.100 0.029 0.000 0.785 113 P CB 0.322 32.041 31.700 0.031 0.000 0.923 114 M N 0.809 120.400 119.600 -0.015 0.000 2.202 114 M HA -0.157 4.322 4.480 -0.003 0.000 0.262 114 M C 1.927 178.202 176.300 -0.041 0.000 1.063 114 M CA 2.012 57.280 55.300 -0.053 0.000 1.097 114 M CB -1.191 31.383 32.600 -0.043 0.000 1.382 114 M HN 0.512 nan 8.290 nan 0.000 0.413 115 M N -0.029 119.563 119.600 -0.013 0.000 2.117 115 M HA -0.157 4.321 4.480 -0.003 0.000 0.262 115 M C 1.858 178.167 176.300 0.015 0.000 1.065 115 M CA 1.483 56.778 55.300 -0.009 0.000 1.114 115 M CB 0.003 32.604 32.600 0.002 0.000 1.361 115 M HN 0.041 nan 8.290 nan 0.000 0.408 116 V N 0.700 120.656 119.914 0.070 0.000 2.427 116 V HA -0.255 3.863 4.120 -0.003 0.000 0.248 116 V C 2.201 178.381 176.094 0.142 0.000 1.051 116 V CA 1.774 64.184 62.300 0.182 0.000 1.048 116 V CB -0.831 31.110 31.823 0.195 0.000 0.666 116 V HN 0.569 nan 8.190 nan 0.000 0.456 117 Q N -0.499 119.313 119.800 0.021 0.000 2.084 117 Q HA -0.228 4.110 4.340 -0.003 0.000 0.202 117 Q C 2.438 178.407 176.000 -0.052 0.000 0.978 117 Q CA 1.575 57.339 55.803 -0.065 0.000 0.844 117 Q CB -0.202 28.373 28.738 -0.271 0.000 0.898 117 Q HN 0.585 nan 8.270 nan 0.000 0.426 118 E N 1.416 121.580 120.200 -0.060 0.000 2.072 118 E HA -0.179 4.169 4.350 -0.003 0.000 0.191 118 E C 1.609 178.170 176.600 -0.065 0.000 0.985 118 E CA 1.114 57.477 56.400 -0.062 0.000 0.801 118 E CB 0.168 29.828 29.700 -0.066 0.000 0.750 118 E HN 0.254 nan 8.360 nan 0.000 0.452 119 K N 0.312 120.649 120.400 -0.105 0.000 2.097 119 K HA -0.146 4.172 4.320 -0.003 0.000 0.205 119 K C 2.255 178.773 176.600 -0.136 0.000 1.050 119 K CA 0.851 56.981 56.287 -0.262 0.000 0.938 119 K CB -0.177 31.961 32.500 -0.604 0.000 0.718 119 K HN 0.063 nan 8.250 nan 0.000 0.442 120 L N 1.403 122.702 121.223 0.126 0.000 2.046 120 L HA -0.142 4.197 4.340 -0.003 0.000 0.208 120 L C 2.053 178.986 176.870 0.105 0.000 1.077 120 L CA 1.345 56.334 54.840 0.248 0.000 0.747 120 L CB -0.565 41.664 42.059 0.283 0.000 0.896 120 L HN 0.096 nan 8.230 nan 0.000 0.432 121 L N -0.483 120.775 121.223 0.058 0.000 2.042 121 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 121 L C 2.632 179.532 176.870 0.050 0.000 1.076 121 L CA 1.669 56.537 54.840 0.046 0.000 0.749 121 L CB -0.739 41.335 42.059 0.024 0.000 0.893 121 L HN 0.224 nan 8.230 nan 0.000 0.432 122 R N -0.660 119.866 120.500 0.044 0.000 2.096 122 R HA -0.087 4.251 4.340 -0.003 0.000 0.235 122 R C 2.185 178.540 176.300 0.092 0.000 1.127 122 R CA 1.598 57.769 56.100 0.117 0.000 0.968 122 R CB -0.865 29.428 30.300 -0.012 0.000 0.861 122 R HN 0.383 nan 8.270 nan 0.000 0.440 123 V N 1.174 121.062 119.914 -0.043 0.000 2.427 123 V HA -0.203 3.916 4.120 -0.003 0.000 0.248 123 V C 2.342 178.388 176.094 -0.080 0.000 1.051 123 V CA 1.490 63.704 62.300 -0.143 0.000 1.048 123 V CB -0.361 31.202 31.823 -0.433 0.000 0.666 123 V HN 0.204 nan 8.190 nan 0.000 0.456 124 I N -0.290 120.267 120.570 -0.021 0.000 2.286 124 I HA -0.176 3.992 4.170 -0.003 0.000 0.245 124 I C 2.508 178.606 176.117 -0.033 0.000 1.104 124 I CA 1.485 62.790 61.300 0.008 0.000 1.397 124 I CB -0.279 37.753 38.000 0.054 0.000 1.072 124 I HN 0.348 nan 8.210 nan 0.000 0.417 125 E N -0.374 119.790 120.200 -0.061 0.000 2.216 125 E HA -0.128 4.220 4.350 -0.003 0.000 0.192 125 E C 1.238 177.591 176.600 -0.412 0.000 0.988 125 E CA 1.066 57.318 56.400 -0.247 0.000 0.834 125 E CB 0.169 29.671 29.700 -0.331 0.000 0.772 125 E HN 0.549 nan 8.360 nan 0.000 0.479 126 Y N -0.676 119.597 120.300 -0.045 0.000 2.481 126 Y HA 0.266 4.815 4.550 -0.003 0.000 0.247 126 Y C 1.460 177.329 175.900 -0.051 0.000 1.151 126 Y CA 0.212 58.283 58.100 -0.047 0.000 1.238 126 Y CB 1.233 39.660 38.460 -0.056 0.000 1.179 126 Y HN 0.054 nan 8.280 nan 0.000 0.524 127 G N 1.395 110.222 108.800 0.046 0.000 2.203 127 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.263 127 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.263 127 G C -0.019 174.882 174.900 0.001 0.000 1.012 127 G CA 0.822 45.928 45.100 0.010 0.000 0.749 127 G HN 0.513 nan 8.290 nan 0.000 0.512 128 E N -1.219 118.976 120.200 -0.008 0.000 2.413 128 E HA 0.726 5.075 4.350 -0.003 0.000 0.277 128 E C -0.710 175.844 176.600 -0.077 0.000 0.958 128 E CA -1.418 54.961 56.400 -0.034 0.000 0.779 128 E CB 1.320 31.012 29.700 -0.014 0.000 1.278 128 E HN 0.173 nan 8.360 nan 0.000 0.456 129 L N 1.255 122.440 121.223 -0.064 0.000 2.309 129 L HA 0.432 4.770 4.340 -0.003 0.000 0.282 129 L C 0.198 177.032 176.870 -0.061 0.000 1.036 129 L CA -0.851 53.953 54.840 -0.060 0.000 0.806 129 L CB 1.505 43.575 42.059 0.018 0.000 1.220 129 L HN 0.666 nan 8.230 nan 0.000 0.429 130 E N 1.386 121.530 120.200 -0.094 0.000 2.354 130 E HA 0.373 4.721 4.350 -0.003 0.000 0.269 130 E C 0.084 176.661 176.600 -0.038 0.000 1.036 130 E CA -0.129 56.222 56.400 -0.081 0.000 0.876 130 E CB 0.797 30.429 29.700 -0.113 0.000 1.009 130 E HN 0.606 nan 8.360 nan 0.000 0.416 131 R N 3.547 124.031 120.500 -0.026 0.000 2.881 131 R HA 0.338 4.676 4.340 -0.003 0.000 0.331 131 R C 0.442 176.739 176.300 -0.004 0.000 1.207 131 R CA 0.287 56.385 56.100 -0.004 0.000 1.265 131 R CB -1.176 29.123 30.300 -0.002 0.000 1.351 131 R HN 0.512 nan 8.270 nan 0.000 0.613 132 V N -0.782 119.127 119.914 -0.009 0.000 0.690 132 V HA -0.269 3.850 4.120 -0.003 0.000 0.092 132 V C 1.155 177.240 176.094 -0.014 0.000 0.775 132 V CA 1.190 63.486 62.300 -0.008 0.000 3.098 132 V CB -1.354 30.474 31.823 0.009 0.000 0.186 132 V HN 1.241 nan 8.190 nan 0.000 0.077 133 G N -1.018 107.777 108.800 -0.008 0.000 2.591 133 G HA2 0.700 4.658 3.960 -0.003 0.000 0.306 133 G HA3 0.700 4.658 3.960 -0.003 0.000 0.306 133 G C 0.529 175.425 174.900 -0.006 0.000 1.334 133 G CA 0.776 45.870 45.100 -0.011 0.000 0.981 133 G HN 2.330 nan 8.290 nan 0.000 0.491 134 G N 0.321 109.116 108.800 -0.008 0.000 3.349 134 G HA2 0.241 4.199 3.960 -0.003 0.000 0.202 134 G HA3 0.241 4.199 3.960 -0.003 0.000 0.202 134 G C 1.000 175.896 174.900 -0.006 0.000 1.588 134 G CA 0.495 45.591 45.100 -0.006 0.000 1.198 134 G HN 2.043 nan 8.290 nan 0.000 0.588 135 S N 2.105 117.801 115.700 -0.005 0.000 2.523 135 S HA 0.630 5.099 4.470 -0.003 0.000 0.275 135 S C 0.477 175.071 174.600 -0.010 0.000 1.281 135 S CA -0.029 58.167 58.200 -0.006 0.000 1.050 135 S CB 0.409 63.606 63.200 -0.003 0.000 0.937 135 S HN 0.548 nan 8.310 nan 0.000 0.492 136 Q N 2.411 122.205 119.800 -0.011 0.000 2.395 136 Q HA 0.230 4.568 4.340 -0.003 0.000 0.271 136 Q C -2.152 173.838 176.000 -0.015 0.000 1.026 136 Q CA -1.446 54.348 55.803 -0.014 0.000 0.900 136 Q CB -0.342 28.389 28.738 -0.012 0.000 1.266 136 Q HN 0.505 nan 8.270 nan 0.000 0.430 137 P HA 0.018 nan 4.420 nan 0.000 0.267 137 P C -0.509 176.781 177.300 -0.016 0.000 1.200 137 P CA 0.250 63.335 63.100 -0.026 0.000 0.772 137 P CB 0.392 32.068 31.700 -0.040 0.000 0.855 138 L N 2.833 124.050 121.223 -0.010 0.000 2.276 138 L HA 0.240 4.579 4.340 -0.003 0.000 0.286 138 L C 1.017 177.885 176.870 -0.003 0.000 1.061 138 L CA -0.506 54.333 54.840 -0.001 0.000 0.807 138 L CB 0.493 42.557 42.059 0.009 0.000 1.177 138 L HN 0.220 nan 8.230 nan 0.000 0.429 139 Q N 3.542 123.343 119.800 0.002 0.000 2.267 139 Q HA 0.474 4.812 4.340 -0.003 0.000 0.255 139 Q C -0.446 175.562 176.000 0.013 0.000 0.923 139 Q CA -0.362 55.444 55.803 0.005 0.000 0.925 139 Q CB 2.511 31.253 28.738 0.007 0.000 1.195 139 Q HN 0.546 nan 8.270 nan 0.000 0.417 140 V N -0.109 119.814 119.914 0.015 0.000 2.914 140 V HA 0.667 4.785 4.120 -0.003 0.000 0.314 140 V C -0.728 175.395 176.094 0.049 0.000 1.084 140 V CA -1.081 61.244 62.300 0.043 0.000 0.963 140 V CB 2.235 34.103 31.823 0.075 0.000 1.025 140 V HN 0.760 nan 8.190 nan 0.000 0.432 141 N N 1.732 120.472 118.700 0.067 0.000 2.690 141 N HA 0.590 5.328 4.740 -0.003 0.000 0.255 141 N C -1.640 173.919 175.510 0.082 0.000 1.195 141 N CA -0.170 52.916 53.050 0.060 0.000 0.790 141 N CB 1.354 39.862 38.487 0.036 0.000 1.216 141 N HN 0.721 nan 8.380 nan 0.000 0.528 142 V N 2.411 122.395 119.914 0.118 0.000 2.638 142 V HA 0.532 4.651 4.120 -0.003 0.000 0.306 142 V C -0.159 176.010 176.094 0.125 0.000 1.052 142 V CA -0.949 61.433 62.300 0.136 0.000 0.885 142 V CB 1.894 33.863 31.823 0.242 0.000 0.999 142 V HN 0.434 nan 8.190 nan 0.000 0.424 143 R N 3.442 124.001 120.500 0.099 0.000 2.265 143 R HA 0.459 4.798 4.340 -0.003 0.000 0.314 143 R C -1.247 175.115 176.300 0.103 0.000 1.053 143 R CA -0.566 55.593 56.100 0.097 0.000 0.931 143 R CB 1.167 31.525 30.300 0.097 0.000 1.024 143 R HN 0.586 nan 8.270 nan 0.000 0.457 144 L N 5.285 126.577 121.223 0.116 0.000 2.289 144 L HA 0.402 4.740 4.340 -0.003 0.000 0.285 144 L C -1.111 175.842 176.870 0.137 0.000 1.049 144 L CA -0.384 54.525 54.840 0.115 0.000 0.804 144 L CB 1.807 43.961 42.059 0.158 0.000 1.195 144 L HN 0.315 nan 8.230 nan 0.000 0.428 145 V N 4.130 124.141 119.914 0.162 0.000 2.588 145 V HA 0.560 4.679 4.120 -0.003 0.000 0.304 145 V C -0.551 175.691 176.094 0.248 0.000 1.042 145 V CA -0.578 61.866 62.300 0.240 0.000 0.877 145 V CB 1.581 33.596 31.823 0.321 0.000 0.996 145 V HN 0.911 nan 8.190 nan 0.000 0.425 146 C N 3.035 122.454 119.300 0.200 0.000 2.779 146 C HA 1.003 5.462 4.460 -0.003 0.000 0.314 146 C C 0.351 175.428 174.990 0.145 0.000 1.231 146 C CA -0.688 58.384 59.018 0.090 0.000 1.652 146 C CB 1.463 29.239 27.740 0.061 0.000 2.198 146 C HN 1.071 nan 8.230 nan 0.000 0.483 147 A N 0.991 123.839 122.820 0.046 0.000 2.498 147 A HA 0.975 5.293 4.320 -0.003 0.000 0.298 147 A C -0.615 176.982 177.584 0.021 0.000 1.075 147 A CA -0.322 51.779 52.037 0.107 0.000 0.714 147 A CB 1.945 21.106 19.000 0.269 0.000 1.299 147 A HN 1.006 nan 8.150 nan 0.000 0.407 148 T N -0.651 113.922 114.554 0.031 0.000 2.775 148 T HA 0.356 4.705 4.350 -0.003 0.000 0.320 148 T C -0.655 174.050 174.700 0.008 0.000 1.597 148 T CA -0.211 61.889 62.100 -0.000 0.000 1.022 148 T CB 1.441 70.279 68.868 -0.049 0.000 1.485 148 T HN 0.686 nan 8.240 nan 0.000 0.494 149 N N 0.555 119.256 118.700 0.003 0.000 2.187 149 N HA 0.476 5.215 4.740 -0.003 0.000 0.212 149 N C 0.272 175.774 175.510 -0.014 0.000 1.152 149 N CA 0.312 53.364 53.050 0.003 0.000 0.872 149 N CB 0.461 38.958 38.487 0.016 0.000 1.025 149 N HN 0.808 nan 8.380 nan 0.000 0.514 150 A N -0.189 122.610 122.820 -0.034 0.000 2.313 150 A HA 0.216 4.534 4.320 -0.003 0.000 0.261 150 A C -0.107 177.439 177.584 -0.063 0.000 1.090 150 A CA -0.329 51.680 52.037 -0.047 0.000 0.807 150 A CB 0.118 19.080 19.000 -0.063 0.000 1.055 150 A HN 0.310 nan 8.150 nan 0.000 0.492 151 D N 1.522 121.889 120.400 -0.055 0.000 2.494 151 D HA 0.267 4.905 4.640 -0.003 0.000 0.217 151 D C 1.002 177.251 176.300 -0.084 0.000 1.153 151 D CA -0.078 53.889 54.000 -0.055 0.000 0.954 151 D CB -0.001 40.782 40.800 -0.028 0.000 1.034 151 D HN 0.440 nan 8.370 nan 0.000 0.518 152 L N 3.680 124.815 121.223 -0.147 0.000 2.046 152 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 152 L C -0.574 176.234 176.870 -0.105 0.000 1.077 152 L CA 1.060 55.750 54.840 -0.249 0.000 0.747 152 L CB -1.262 40.537 42.059 -0.434 0.000 0.896 152 L HN 0.321 nan 8.230 nan 0.000 0.432 153 P HA -0.156 nan 4.420 nan 0.000 0.217 153 P C 1.449 178.755 177.300 0.010 0.000 1.150 153 P CA 1.667 64.764 63.100 -0.004 0.000 0.832 153 P CB 0.025 31.721 31.700 -0.007 0.000 0.787 154 A N -1.016 121.803 122.820 -0.001 0.000 1.930 154 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 154 A C 2.150 179.750 177.584 0.027 0.000 1.175 154 A CA 1.571 53.614 52.037 0.010 0.000 0.627 154 A CB -1.360 17.641 19.000 0.002 0.000 0.815 154 A HN 0.103 nan 8.150 nan 0.000 0.443 155 M N -0.809 118.808 119.600 0.028 0.000 2.229 155 M HA -0.097 4.381 4.480 -0.003 0.000 0.264 155 M C 2.032 178.404 176.300 0.119 0.000 1.063 155 M CA 0.979 56.324 55.300 0.074 0.000 1.114 155 M CB -0.331 32.323 32.600 0.090 0.000 1.387 155 M HN 0.247 nan 8.290 nan 0.000 0.420 156 V N 0.975 120.964 119.914 0.126 0.000 2.343 156 V HA -0.268 3.850 4.120 -0.003 0.000 0.247 156 V C 1.990 178.133 176.094 0.081 0.000 1.051 156 V CA 1.728 64.111 62.300 0.139 0.000 1.036 156 V CB -0.786 31.117 31.823 0.134 0.000 0.654 156 V HN 0.475 nan 8.190 nan 0.000 0.451 157 N N 0.268 119.003 118.700 0.058 0.000 2.166 157 N HA -0.159 4.579 4.740 -0.003 0.000 0.186 157 N C 1.747 177.280 175.510 0.038 0.000 1.019 157 N CA 1.304 54.379 53.050 0.041 0.000 0.856 157 N CB -0.264 38.241 38.487 0.030 0.000 0.993 157 N HN 0.597 nan 8.380 nan 0.000 0.426 158 E N -0.362 119.864 120.200 0.043 0.000 2.482 158 E HA 0.054 4.402 4.350 -0.003 0.000 0.196 158 E C 0.705 177.330 176.600 0.042 0.000 1.047 158 E CA 0.374 56.797 56.400 0.039 0.000 0.869 158 E CB 0.001 29.725 29.700 0.040 0.000 0.836 158 E HN 0.417 nan 8.360 nan 0.000 0.520 159 G N 1.790 110.621 108.800 0.052 0.000 2.143 159 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.248 159 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.248 159 G C 0.928 175.858 174.900 0.050 0.000 0.991 159 G CA 0.858 45.984 45.100 0.044 0.000 0.689 159 G HN 0.398 nan 8.290 nan 0.000 0.522 160 T N -3.338 111.265 114.554 0.082 0.000 3.044 160 T HA 0.599 4.947 4.350 -0.003 0.000 0.260 160 T C 0.200 175.002 174.700 0.170 0.000 1.019 160 T CA 0.191 62.348 62.100 0.096 0.000 0.921 160 T CB 0.468 69.392 68.868 0.094 0.000 1.053 160 T HN 0.741 nan 8.240 nan 0.000 0.533 161 F N 1.762 121.723 119.950 0.019 0.000 2.569 161 F HA 0.555 5.080 4.527 -0.003 0.000 0.312 161 F C -0.512 175.303 175.800 0.024 0.000 1.109 161 F CA -1.380 56.634 58.000 0.023 0.000 0.919 161 F CB 1.795 40.809 39.000 0.024 0.000 1.211 161 F HN -0.234 nan 8.300 nan 0.000 0.446 162 R N 3.563 123.826 120.500 -0.395 0.000 2.370 162 R HA 0.340 4.678 4.340 -0.003 0.000 0.309 162 R C 0.892 177.201 176.300 0.016 0.000 1.059 162 R CA 0.500 56.493 56.100 -0.177 0.000 0.981 162 R CB 1.057 31.200 30.300 -0.262 0.000 0.972 162 R HN 0.889 nan 8.270 nan 0.000 0.437 163 A N 3.872 126.730 122.820 0.063 0.000 1.908 163 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 163 A C 1.548 179.178 177.584 0.078 0.000 1.181 163 A CA 1.964 54.059 52.037 0.095 0.000 0.627 163 A CB -0.313 18.726 19.000 0.064 0.000 0.818 163 A HN 0.869 nan 8.150 nan 0.000 0.445 164 D N 0.155 120.578 120.400 0.037 0.000 2.117 164 D HA -0.177 4.462 4.640 -0.003 0.000 0.197 164 D C 1.697 178.025 176.300 0.047 0.000 0.987 164 D CA 1.379 55.399 54.000 0.034 0.000 0.829 164 D CB -0.886 39.924 40.800 0.016 0.000 0.961 164 D HN 0.346 nan 8.370 nan 0.000 0.460 165 L N -0.456 120.785 121.223 0.030 0.000 2.083 165 L HA 0.004 4.342 4.340 -0.003 0.000 0.209 165 L C 2.150 179.123 176.870 0.172 0.000 1.083 165 L CA 1.268 56.144 54.840 0.061 0.000 0.752 165 L CB -0.752 41.273 42.059 -0.056 0.000 0.899 165 L HN 0.141 nan 8.230 nan 0.000 0.433 166 L N -0.638 120.734 121.223 0.248 0.000 2.109 166 L HA -0.107 4.231 4.340 -0.003 0.000 0.207 166 L C 1.950 178.908 176.870 0.148 0.000 1.086 166 L CA 1.571 56.572 54.840 0.268 0.000 0.760 166 L CB -0.888 41.340 42.059 0.282 0.000 0.910 166 L HN 0.265 nan 8.230 nan 0.000 0.437 167 D N -0.680 119.787 120.400 0.113 0.000 2.221 167 D HA -0.164 4.474 4.640 -0.003 0.000 0.204 167 D C 2.106 178.455 176.300 0.082 0.000 0.982 167 D CA 0.755 54.801 54.000 0.078 0.000 0.857 167 D CB 0.056 40.890 40.800 0.057 0.000 0.934 167 D HN 0.222 nan 8.370 nan 0.000 0.475 168 R N -0.288 120.269 120.500 0.095 0.000 2.191 168 R HA 0.108 4.446 4.340 -0.003 0.000 0.196 168 R C 1.924 178.302 176.300 0.129 0.000 0.991 168 R CA -0.087 56.072 56.100 0.097 0.000 1.075 168 R CB -0.406 29.936 30.300 0.069 0.000 1.040 168 R HN 0.148 nan 8.270 nan 0.000 0.526 169 L N 1.232 122.542 121.223 0.144 0.000 2.072 169 L HA 0.172 4.510 4.340 -0.003 0.000 0.205 169 L C 0.820 177.792 176.870 0.169 0.000 1.079 169 L CA 1.584 56.523 54.840 0.164 0.000 0.752 169 L CB -0.705 41.470 42.059 0.193 0.000 0.906 169 L HN 0.043 nan 8.230 nan 0.000 0.436 170 A N -0.840 122.065 122.820 0.142 0.000 3.063 170 A HA 0.064 4.382 4.320 -0.003 0.000 0.263 170 A C 1.184 178.833 177.584 0.108 0.000 1.736 170 A CA -0.304 51.799 52.037 0.110 0.000 1.408 170 A CB -1.564 17.473 19.000 0.061 0.000 1.108 170 A HN 0.487 nan 8.150 nan 0.000 0.621 171 F N 0.916 120.896 119.950 0.050 0.000 2.102 171 F HA -0.030 4.495 4.527 -0.003 0.000 0.298 171 F C 0.402 176.223 175.800 0.035 0.000 1.105 171 F CA 1.839 59.863 58.000 0.040 0.000 1.239 171 F CB 0.273 39.299 39.000 0.043 0.000 0.991 171 F HN 0.409 nan 8.300 nan 0.000 0.474 172 D N -1.177 119.205 120.400 -0.029 0.000 2.583 172 D HA 0.418 5.057 4.640 -0.003 0.000 0.248 172 D C -1.650 174.667 176.300 0.028 0.000 1.209 172 D CA -0.292 53.647 54.000 -0.102 0.000 0.848 172 D CB 2.664 43.387 40.800 -0.129 0.000 1.431 172 D HN -0.203 nan 8.370 nan 0.000 0.436 173 V N 1.332 121.247 119.914 0.002 0.000 2.531 173 V HA 0.431 4.549 4.120 -0.003 0.000 0.301 173 V C -0.238 175.871 176.094 0.024 0.000 1.034 173 V CA -0.796 61.517 62.300 0.022 0.000 0.865 173 V CB 1.857 33.682 31.823 0.003 0.000 0.995 173 V HN 0.367 nan 8.190 nan 0.000 0.424 174 V N 5.144 125.083 119.914 0.042 0.000 2.350 174 V HA 0.379 4.497 4.120 -0.003 0.000 0.276 174 V C -0.065 176.051 176.094 0.038 0.000 1.028 174 V CA -0.499 61.823 62.300 0.037 0.000 0.860 174 V CB 1.434 33.283 31.823 0.044 0.000 0.990 174 V HN 0.857 nan 8.190 nan 0.000 0.453 175 Q N 5.417 125.234 119.800 0.029 0.000 2.398 175 Q HA 0.475 4.814 4.340 -0.003 0.000 0.251 175 Q C -0.925 175.104 176.000 0.048 0.000 0.999 175 Q CA -0.356 55.467 55.803 0.034 0.000 0.874 175 Q CB 2.147 30.899 28.738 0.023 0.000 1.215 175 Q HN 0.622 nan 8.270 nan 0.000 0.470 176 L N 5.701 126.962 121.223 0.064 0.000 2.281 176 L HA 0.319 4.657 4.340 -0.003 0.000 0.285 176 L C -1.857 175.063 176.870 0.084 0.000 1.074 176 L CA -1.835 53.061 54.840 0.094 0.000 0.817 176 L CB 0.489 42.613 42.059 0.108 0.000 1.168 176 L HN 0.247 nan 8.230 nan 0.000 0.434 177 P HA 0.203 nan 4.420 nan 0.000 0.276 177 P C -2.591 174.741 177.300 0.054 0.000 1.230 177 P CA -1.413 61.730 63.100 0.070 0.000 0.776 177 P CB 0.278 32.026 31.700 0.079 0.000 0.888 178 P HA 0.045 nan 4.420 nan 0.000 0.274 178 P C 1.014 178.327 177.300 0.022 0.000 1.237 178 P CA -0.470 62.650 63.100 0.034 0.000 0.793 178 P CB 0.808 32.530 31.700 0.036 0.000 0.977 179 L N 2.895 124.125 121.223 0.012 0.000 2.081 179 L HA -0.193 4.145 4.340 -0.003 0.000 0.212 179 L C 2.695 179.578 176.870 0.022 0.000 1.080 179 L CA 1.931 56.754 54.840 -0.029 0.000 0.754 179 L CB -1.085 40.921 42.059 -0.088 0.000 0.893 179 L HN 0.430 nan 8.230 nan 0.000 0.433 180 R N -0.807 119.743 120.500 0.083 0.000 2.193 180 R HA -0.120 4.219 4.340 -0.003 0.000 0.229 180 R C 1.369 177.698 176.300 0.048 0.000 1.110 180 R CA 1.602 57.758 56.100 0.093 0.000 0.988 180 R CB -0.616 29.730 30.300 0.077 0.000 0.871 180 R HN 0.474 nan 8.270 nan 0.000 0.458 181 E N 0.672 120.891 120.200 0.032 0.000 2.474 181 E HA 0.092 4.440 4.350 -0.003 0.000 0.195 181 E C 0.103 176.715 176.600 0.019 0.000 1.039 181 E CA -0.071 56.344 56.400 0.025 0.000 0.881 181 E CB 0.550 30.266 29.700 0.026 0.000 0.970 181 E HN 0.340 nan 8.360 nan 0.000 0.486 182 R N 0.116 120.619 120.500 0.004 0.000 2.816 182 R HA 0.138 4.476 4.340 -0.003 0.000 0.382 182 R C 1.270 177.553 176.300 -0.027 0.000 1.140 182 R CA 0.198 56.288 56.100 -0.016 0.000 1.050 182 R CB 0.290 30.554 30.300 -0.059 0.000 1.396 182 R HN 0.063 nan 8.270 nan 0.000 0.583 183 E N 1.255 121.454 120.200 -0.002 0.000 2.171 183 E HA -0.230 4.118 4.350 -0.003 0.000 0.197 183 E C 1.764 178.356 176.600 -0.014 0.000 0.997 183 E CA 2.012 58.416 56.400 0.006 0.000 0.810 183 E CB -0.412 29.304 29.700 0.027 0.000 0.738 183 E HN 0.503 nan 8.360 nan 0.000 0.467 184 S N 0.568 116.257 115.700 -0.018 0.000 2.419 184 S HA -0.170 4.299 4.470 -0.003 0.000 0.235 184 S C 1.377 175.941 174.600 -0.060 0.000 1.019 184 S CA 1.341 59.525 58.200 -0.028 0.000 0.982 184 S CB -0.009 63.181 63.200 -0.017 0.000 0.789 184 S HN 0.544 nan 8.310 nan 0.000 0.490 185 D N 1.148 121.494 120.400 -0.090 0.000 2.333 185 D HA 0.276 4.915 4.640 -0.003 0.000 0.208 185 D C 1.736 177.930 176.300 -0.176 0.000 0.984 185 D CA 0.154 54.066 54.000 -0.148 0.000 0.873 185 D CB -0.230 40.449 40.800 -0.202 0.000 0.935 185 D HN 0.411 nan 8.370 nan 0.000 0.521 186 I N 0.569 121.047 120.570 -0.153 0.000 2.118 186 I HA -0.297 3.871 4.170 -0.003 0.000 0.241 186 I C 2.166 178.175 176.117 -0.180 0.000 1.070 186 I CA 0.995 62.179 61.300 -0.193 0.000 1.327 186 I CB -0.129 37.800 38.000 -0.120 0.000 1.034 186 I HN 0.010 nan 8.210 nan 0.000 0.405 187 M N -0.256 119.270 119.600 -0.122 0.000 2.254 187 M HA -0.098 4.380 4.480 -0.003 0.000 0.265 187 M C 2.322 178.582 176.300 -0.067 0.000 1.066 187 M CA 1.428 56.665 55.300 -0.106 0.000 1.123 187 M CB -1.137 31.435 32.600 -0.046 0.000 1.388 187 M HN 0.301 nan 8.290 nan 0.000 0.425 188 L N 0.022 121.191 121.223 -0.089 0.000 2.012 188 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 188 L C 2.306 179.073 176.870 -0.172 0.000 1.073 188 L CA 1.469 56.250 54.840 -0.098 0.000 0.748 188 L CB -0.130 41.857 42.059 -0.119 0.000 0.891 188 L HN 0.213 nan 8.230 nan 0.000 0.431 189 M N -0.749 118.683 119.600 -0.279 0.000 2.200 189 M HA -0.120 4.358 4.480 -0.003 0.000 0.265 189 M C 2.411 178.440 176.300 -0.452 0.000 1.066 189 M CA 1.435 56.434 55.300 -0.501 0.000 1.127 189 M CB -0.457 31.848 32.600 -0.492 0.000 1.379 189 M HN 0.466 nan 8.290 nan 0.000 0.420 190 A N 0.289 122.997 122.820 -0.187 0.000 1.908 190 A HA -0.227 4.091 4.320 -0.003 0.000 0.218 190 A C 1.991 179.652 177.584 0.129 0.000 1.181 190 A CA 2.038 54.072 52.037 -0.006 0.000 0.627 190 A CB -0.780 18.104 19.000 -0.194 0.000 0.818 190 A HN 0.573 nan 8.150 nan 0.000 0.445 191 E N -1.625 118.650 120.200 0.125 0.000 2.051 191 E HA -0.241 4.107 4.350 -0.003 0.000 0.192 191 E C 1.872 178.403 176.600 -0.115 0.000 0.991 191 E CA 1.431 57.880 56.400 0.082 0.000 0.799 191 E CB -0.345 29.454 29.700 0.166 0.000 0.748 191 E HN 0.705 nan 8.360 nan 0.000 0.449 192 Y N 0.201 120.354 120.300 -0.245 0.000 2.128 192 Y HA -0.248 4.301 4.550 -0.003 0.000 0.284 192 Y C 1.820 177.599 175.900 -0.203 0.000 1.154 192 Y CA 2.146 60.077 58.100 -0.281 0.000 1.149 192 Y CB -0.436 37.764 38.460 -0.432 0.000 0.976 192 Y HN 0.071 nan 8.280 nan 0.000 0.505 193 F N -0.575 119.375 119.950 0.000 0.000 2.234 193 F HA -0.147 4.379 4.527 -0.002 0.000 0.299 193 F C 2.546 178.227 175.800 -0.198 0.000 1.087 193 F CA 0.332 58.282 58.000 -0.083 0.000 1.340 193 F CB -0.535 38.463 39.000 -0.004 0.000 1.031 193 F HN 0.164 nan 8.300 nan 0.000 0.500 194 A N 0.775 123.513 122.820 -0.135 0.000 1.898 194 A HA -0.124 4.194 4.320 -0.003 0.000 0.216 194 A C 2.118 179.428 177.584 -0.456 0.000 1.181 194 A CA 1.322 53.092 52.037 -0.445 0.000 0.620 194 A CB -0.960 17.301 19.000 -1.232 0.000 0.819 194 A HN 0.369 nan 8.150 nan 0.000 0.442 195 I N -0.390 119.907 120.570 -0.455 0.000 2.179 195 I HA -0.282 3.886 4.170 -0.003 0.000 0.242 195 I C 2.676 178.667 176.117 -0.210 0.000 1.088 195 I CA 1.202 62.338 61.300 -0.273 0.000 1.357 195 I CB -0.307 37.549 38.000 -0.240 0.000 1.051 195 I HN 0.316 nan 8.210 nan 0.000 0.409 196 Q N -0.298 119.343 119.800 -0.266 0.000 2.124 196 Q HA -0.236 4.102 4.340 -0.003 0.000 0.202 196 Q C 2.174 178.117 176.000 -0.095 0.000 0.977 196 Q CA 1.630 57.317 55.803 -0.192 0.000 0.850 196 Q CB -0.480 28.135 28.738 -0.205 0.000 0.901 196 Q HN 0.424 nan 8.270 nan 0.000 0.429 197 M N -0.171 119.385 119.600 -0.073 0.000 2.254 197 M HA -0.075 4.403 4.480 -0.003 0.000 0.265 197 M C 2.043 178.339 176.300 -0.006 0.000 1.066 197 M CA 1.120 56.405 55.300 -0.024 0.000 1.123 197 M CB -0.492 32.109 32.600 0.003 0.000 1.388 197 M HN 0.183 nan 8.290 nan 0.000 0.425 198 C N 0.189 119.477 119.300 -0.020 0.000 2.432 198 C HA -0.117 4.342 4.460 -0.003 0.000 0.277 198 C C 2.674 177.664 174.990 -0.000 0.000 1.249 198 C CA 0.788 59.815 59.018 0.016 0.000 1.725 198 C CB -1.091 26.675 27.740 0.043 0.000 2.028 198 C HN 0.499 nan 8.230 nan 0.000 0.477 199 R N 0.857 121.342 120.500 -0.026 0.000 2.081 199 R HA -0.124 4.214 4.340 -0.003 0.000 0.235 199 R C 1.997 178.288 176.300 -0.015 0.000 1.131 199 R CA 1.215 57.300 56.100 -0.024 0.000 0.960 199 R CB -0.957 29.319 30.300 -0.041 0.000 0.856 199 R HN 0.694 nan 8.270 nan 0.000 0.436 200 E N 0.918 121.109 120.200 -0.015 0.000 2.106 200 E HA -0.124 4.224 4.350 -0.003 0.000 0.192 200 E C 1.595 178.198 176.600 0.004 0.000 0.984 200 E CA 1.074 57.469 56.400 -0.009 0.000 0.806 200 E CB 0.039 29.731 29.700 -0.014 0.000 0.750 200 E HN 0.466 nan 8.360 nan 0.000 0.458 201 I N -2.906 117.676 120.570 0.019 0.000 3.904 201 I HA 0.173 4.341 4.170 -0.003 0.000 0.333 201 I C -0.475 175.655 176.117 0.023 0.000 1.361 201 I CA -0.378 60.943 61.300 0.035 0.000 1.116 201 I CB 0.584 38.631 38.000 0.080 0.000 1.028 201 I HN -0.161 nan 8.210 nan 0.000 0.398 202 K N 1.153 121.559 120.400 0.010 0.000 3.192 202 K HA -0.123 4.195 4.320 -0.003 0.000 0.278 202 K C -0.330 176.270 176.600 -0.001 0.000 1.164 202 K CA 0.518 56.806 56.287 0.002 0.000 0.816 202 K CB -2.453 30.047 32.500 0.000 0.000 1.256 202 K HN 0.553 nan 8.250 nan 0.000 0.497 203 L N 1.882 123.108 121.223 0.005 0.000 2.380 203 L HA 0.088 4.426 4.340 -0.003 0.000 0.273 203 L C -0.237 176.632 176.870 -0.001 0.000 1.138 203 L CA -1.511 53.328 54.840 -0.001 0.000 0.832 203 L CB 0.393 42.461 42.059 0.014 0.000 1.124 203 L HN -0.087 nan 8.230 nan 0.000 0.454 204 P HA -0.079 nan 4.420 nan 0.000 0.218 204 P C -0.166 177.132 177.300 -0.004 0.000 1.149 204 P CA 0.971 64.064 63.100 -0.011 0.000 0.817 204 P CB 0.500 32.188 31.700 -0.021 0.000 0.785 205 L N -2.130 119.093 121.223 0.000 0.000 2.545 205 L HA 0.436 4.774 4.340 -0.003 0.000 0.258 205 L C -1.313 175.582 176.870 0.042 0.000 0.942 205 L CA -1.230 53.617 54.840 0.013 0.000 0.855 205 L CB 1.857 43.903 42.059 -0.021 0.000 1.374 205 L HN -0.287 nan 8.230 nan 0.000 0.411 206 F N 7.047 126.947 119.950 -0.082 0.000 2.502 206 F HA 0.475 5.001 4.527 -0.003 0.000 0.371 206 F C -1.375 174.349 175.800 -0.127 0.000 1.083 206 F CA -1.922 56.007 58.000 -0.119 0.000 1.174 206 F CB 0.725 39.636 39.000 -0.149 0.000 1.096 206 F HN 0.441 nan 8.300 nan 0.000 0.545 207 P HA 0.237 nan 4.420 nan 0.000 0.253 207 P C 0.233 177.036 177.300 -0.828 0.000 1.260 207 P CA 0.798 63.532 63.100 -0.610 0.000 0.800 207 P CB -0.194 31.304 31.700 -0.336 0.000 1.162 208 G N 0.137 107.934 108.800 -1.670 0.000 2.661 208 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.685 208 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.685 208 G C -1.320 173.098 174.900 -0.803 0.000 1.298 208 G CA -1.040 43.469 45.100 -0.986 0.000 0.855 208 G HN 0.069 nan 8.290 nan 0.000 0.560 209 F N 1.185 121.092 119.950 -0.072 0.000 2.458 209 F HA 0.610 5.135 4.527 -0.003 0.000 0.336 209 F C 1.400 177.199 175.800 -0.001 0.000 1.114 209 F CA 0.041 58.060 58.000 0.031 0.000 0.987 209 F CB 2.253 41.338 39.000 0.141 0.000 1.130 209 F HN 0.788 nan 8.300 nan 0.000 0.458 210 T N -1.537 113.120 114.554 0.171 0.000 2.748 210 T HA 0.063 4.411 4.350 -0.003 0.000 0.304 210 T C 1.081 175.851 174.700 0.117 0.000 1.041 210 T CA -0.402 61.762 62.100 0.106 0.000 1.033 210 T CB 1.036 69.948 68.868 0.073 0.000 0.995 210 T HN 0.713 nan 8.240 nan 0.000 0.536 211 E N 0.207 120.453 120.200 0.077 0.000 2.110 211 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 211 E C 2.336 178.970 176.600 0.058 0.000 0.988 211 E CA 1.280 57.718 56.400 0.064 0.000 0.804 211 E CB -0.194 29.533 29.700 0.045 0.000 0.745 211 E HN 0.710 nan 8.360 nan 0.000 0.458 212 R N -0.354 120.179 120.500 0.056 0.000 2.081 212 R HA -0.135 4.203 4.340 -0.003 0.000 0.235 212 R C 2.153 178.488 176.300 0.059 0.000 1.131 212 R CA 1.457 57.586 56.100 0.049 0.000 0.960 212 R CB -0.371 29.955 30.300 0.044 0.000 0.856 212 R HN 0.248 nan 8.270 nan 0.000 0.436 213 A N 0.979 123.852 122.820 0.089 0.000 1.902 213 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 213 A C 2.173 179.781 177.584 0.042 0.000 1.181 213 A CA 1.415 53.516 52.037 0.107 0.000 0.623 213 A CB -0.408 18.736 19.000 0.240 0.000 0.818 213 A HN 0.357 nan 8.150 nan 0.000 0.443 214 R N -0.178 120.345 120.500 0.038 0.000 2.091 214 R HA -0.146 4.192 4.340 -0.003 0.000 0.238 214 R C 2.156 178.467 176.300 0.018 0.000 1.136 214 R CA 1.696 57.788 56.100 -0.012 0.000 0.959 214 R CB -0.356 29.959 30.300 0.026 0.000 0.856 214 R HN 0.690 nan 8.270 nan 0.000 0.437 215 E N -0.358 119.862 120.200 0.034 0.000 2.058 215 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 215 E C 1.973 178.599 176.600 0.044 0.000 0.997 215 E CA 1.789 58.212 56.400 0.038 0.000 0.801 215 E CB -0.103 29.616 29.700 0.032 0.000 0.746 215 E HN 0.320 nan 8.360 nan 0.000 0.450 216 T N 1.802 116.378 114.554 0.036 0.000 2.652 216 T HA -0.171 4.178 4.350 -0.003 0.000 0.267 216 T C 2.012 176.752 174.700 0.067 0.000 1.039 216 T CA 1.024 63.138 62.100 0.024 0.000 1.153 216 T CB -0.333 68.540 68.868 0.008 0.000 0.863 216 T HN 0.077 nan 8.240 nan 0.000 0.428 217 L N 0.175 121.468 121.223 0.117 0.000 2.012 217 L HA -0.088 4.250 4.340 -0.003 0.000 0.210 217 L C 2.432 179.532 176.870 0.382 0.000 1.073 217 L CA 1.337 56.356 54.840 0.297 0.000 0.748 217 L CB -0.503 41.620 42.059 0.106 0.000 0.891 217 L HN 0.251 nan 8.230 nan 0.000 0.431 218 L N -0.897 120.444 121.223 0.196 0.000 2.341 218 L HA -0.034 4.304 4.340 -0.003 0.000 0.214 218 L C 1.882 178.845 176.870 0.154 0.000 1.115 218 L CA 0.272 55.221 54.840 0.181 0.000 0.820 218 L CB -0.301 41.812 42.059 0.090 0.000 0.944 218 L HN 0.273 nan 8.230 nan 0.000 0.452 219 N N -1.077 117.691 118.700 0.113 0.000 2.415 219 N HA -0.073 4.666 4.740 -0.003 0.000 0.176 219 N C 0.277 175.818 175.510 0.053 0.000 1.042 219 N CA 0.238 53.328 53.050 0.067 0.000 0.902 219 N CB 0.121 38.634 38.487 0.044 0.000 0.986 219 N HN 0.149 nan 8.380 nan 0.000 0.447 220 Y N 1.744 121.946 120.300 -0.164 0.000 2.336 220 Y HA 0.128 4.676 4.550 -0.003 0.000 0.331 220 Y C 1.364 177.022 175.900 -0.403 0.000 1.211 220 Y CA -0.064 57.791 58.100 -0.408 0.000 1.346 220 Y CB 0.628 38.611 38.460 -0.796 0.000 1.271 220 Y HN -0.189 nan 8.280 nan 0.000 0.538 221 R N 3.175 123.149 120.500 -0.877 0.000 2.297 221 R HA -0.007 4.332 4.340 -0.003 0.000 0.197 221 R C -0.744 175.254 176.300 -0.503 0.000 0.943 221 R CA 0.530 56.319 56.100 -0.518 0.000 1.038 221 R CB -0.112 29.972 30.300 -0.361 0.000 0.957 221 R HN 0.914 nan 8.270 nan 0.000 0.484 222 W N 0.487 121.229 121.300 -0.931 0.000 6.190 222 W HA -0.125 4.533 4.660 -0.003 0.000 0.423 222 W C -1.623 174.754 176.519 -0.237 0.000 1.680 222 W CA -0.622 56.474 57.345 -0.415 0.000 1.036 222 W CB -1.134 28.261 29.460 -0.108 0.000 2.908 222 W HN 0.173 nan 8.180 nan 0.000 1.429 223 P HA -0.148 nan 4.420 nan 0.000 0.221 223 P C 1.578 178.921 177.300 0.071 0.000 1.145 223 P CA 2.483 65.568 63.100 -0.026 0.000 0.795 223 P CB 0.124 31.796 31.700 -0.047 0.000 0.775 224 G N -1.752 107.138 108.800 0.150 0.000 3.088 224 G HA2 0.044 4.002 3.960 -0.003 0.000 0.217 224 G HA3 0.044 4.002 3.960 -0.003 0.000 0.217 224 G C 0.645 175.645 174.900 0.167 0.000 1.159 224 G CA -0.176 45.020 45.100 0.161 0.000 0.760 224 G HN 0.133 nan 8.290 nan 0.000 0.550 225 N N 0.002 118.823 118.700 0.202 0.000 1.156 225 N HA -0.278 4.460 4.740 -0.003 0.000 0.125 225 N C 1.442 176.976 175.510 0.039 0.000 0.726 225 N CA 1.967 55.090 53.050 0.123 0.000 0.887 225 N CB -0.969 37.559 38.487 0.068 0.000 1.163 225 N HN 0.150 nan 8.380 nan 0.000 0.564 226 I N 1.654 122.220 120.570 -0.007 0.000 2.439 226 I HA -0.127 4.041 4.170 -0.003 0.000 0.251 226 I C 2.794 178.884 176.117 -0.045 0.000 1.139 226 I CA 0.978 62.262 61.300 -0.027 0.000 1.438 226 I CB -0.298 37.704 38.000 0.003 0.000 1.085 226 I HN 0.384 nan 8.210 nan 0.000 0.427 227 R N 1.268 121.760 120.500 -0.013 0.000 2.081 227 R HA -0.237 4.102 4.340 -0.003 0.000 0.235 227 R C 2.221 178.513 176.300 -0.014 0.000 1.131 227 R CA 1.919 57.999 56.100 -0.033 0.000 0.960 227 R CB -0.186 30.123 30.300 0.014 0.000 0.856 227 R HN 0.389 nan 8.270 nan 0.000 0.436 228 E N 0.137 120.393 120.200 0.092 0.000 2.106 228 E HA -0.189 4.160 4.350 -0.003 0.000 0.192 228 E C 2.024 178.766 176.600 0.236 0.000 0.984 228 E CA 0.864 57.398 56.400 0.223 0.000 0.806 228 E CB -0.025 29.920 29.700 0.409 0.000 0.750 228 E HN 0.278 nan 8.360 nan 0.000 0.458 229 L N 1.792 123.021 121.223 0.009 0.000 2.017 229 L HA -0.187 4.152 4.340 -0.003 0.000 0.208 229 L C 2.355 179.144 176.870 -0.135 0.000 1.073 229 L CA 2.056 56.712 54.840 -0.306 0.000 0.745 229 L CB -0.490 41.218 42.059 -0.585 0.000 0.894 229 L HN -0.016 nan 8.230 nan 0.000 0.432 230 K N -0.720 119.476 120.400 -0.342 0.000 2.063 230 K HA -0.260 4.058 4.320 -0.003 0.000 0.208 230 K C 2.114 178.554 176.600 -0.267 0.000 1.048 230 K CA 1.811 57.671 56.287 -0.710 0.000 0.928 230 K CB -0.248 31.568 32.500 -1.141 0.000 0.713 230 K HN 0.400 nan 8.250 nan 0.000 0.442 231 N N 0.167 118.789 118.700 -0.131 0.000 2.084 231 N HA -0.138 4.600 4.740 -0.003 0.000 0.190 231 N C 1.628 177.163 175.510 0.040 0.000 1.030 231 N CA 1.421 54.450 53.050 -0.034 0.000 0.849 231 N CB -0.147 38.342 38.487 0.004 0.000 1.012 231 N HN 0.023 nan 8.380 nan 0.000 0.423 232 V N -0.169 119.816 119.914 0.119 0.000 2.287 232 V HA -0.208 3.910 4.120 -0.003 0.000 0.248 232 V C 2.289 178.478 176.094 0.159 0.000 1.053 232 V CA 1.471 63.875 62.300 0.174 0.000 1.027 232 V CB -0.530 31.498 31.823 0.342 0.000 0.646 232 V HN 0.180 nan 8.190 nan 0.000 0.447 233 V N -0.342 119.662 119.914 0.149 0.000 2.358 233 V HA -0.237 3.881 4.120 -0.003 0.000 0.246 233 V C 2.414 178.591 176.094 0.138 0.000 1.047 233 V CA 1.976 64.384 62.300 0.181 0.000 1.035 233 V CB -0.630 31.321 31.823 0.214 0.000 0.658 233 V HN 0.620 nan 8.190 nan 0.000 0.452 234 E N 0.036 120.281 120.200 0.074 0.000 2.058 234 E HA -0.295 4.054 4.350 -0.003 0.000 0.194 234 E C 2.417 179.087 176.600 0.117 0.000 0.997 234 E CA 1.620 58.057 56.400 0.061 0.000 0.801 234 E CB -0.266 29.432 29.700 -0.003 0.000 0.746 234 E HN 0.474 nan 8.360 nan 0.000 0.450 235 R N 0.831 121.399 120.500 0.112 0.000 2.081 235 R HA -0.151 4.187 4.340 -0.003 0.000 0.235 235 R C 2.502 178.925 176.300 0.205 0.000 1.131 235 R CA 1.722 57.922 56.100 0.167 0.000 0.960 235 R CB -0.293 30.072 30.300 0.108 0.000 0.856 235 R HN 0.058 nan 8.270 nan 0.000 0.436 236 S N -0.353 115.449 115.700 0.169 0.000 2.382 236 S HA -0.081 4.388 4.470 -0.003 0.000 0.228 236 S C 1.935 176.644 174.600 0.181 0.000 1.027 236 S CA 1.385 59.686 58.200 0.169 0.000 0.991 236 S CB -0.158 63.151 63.200 0.183 0.000 0.823 236 S HN 0.250 nan 8.310 nan 0.000 0.469 237 V N 1.073 121.100 119.914 0.188 0.000 2.295 237 V HA -0.112 4.007 4.120 -0.003 0.000 0.246 237 V C 2.178 178.380 176.094 0.179 0.000 1.049 237 V CA 2.082 64.496 62.300 0.189 0.000 1.024 237 V CB -1.068 30.838 31.823 0.139 0.000 0.648 237 V HN 0.758 nan 8.190 nan 0.000 0.447 238 Y N 1.444 121.791 120.300 0.078 0.000 2.145 238 Y HA -0.205 4.343 4.550 -0.003 0.000 0.286 238 Y C 2.673 178.606 175.900 0.055 0.000 1.145 238 Y CA 1.692 59.821 58.100 0.049 0.000 1.148 238 Y CB -0.338 38.137 38.460 0.025 0.000 0.981 238 Y HN 0.043 nan 8.280 nan 0.000 0.507 239 R N -1.020 119.323 120.500 -0.262 0.000 2.092 239 R HA -0.179 4.159 4.340 -0.003 0.000 0.231 239 R C 2.127 178.342 176.300 -0.141 0.000 1.119 239 R CA 1.496 57.409 56.100 -0.311 0.000 0.970 239 R CB -0.750 29.518 30.300 -0.053 0.000 0.864 239 R HN 0.497 nan 8.270 nan 0.000 0.440 240 H N -0.191 118.814 119.070 -0.108 0.000 2.270 240 H HA -0.064 4.490 4.556 -0.003 0.000 0.299 240 H C 1.251 176.498 175.328 -0.134 0.000 1.077 240 H CA 2.157 58.162 56.048 -0.072 0.000 1.294 240 H CB -0.383 29.369 29.762 -0.017 0.000 1.371 240 H HN 0.401 nan 8.280 nan 0.000 0.491 241 G N -0.631 108.092 108.800 -0.129 0.000 2.155 241 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.257 241 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.257 241 G C 0.407 175.151 174.900 -0.259 0.000 0.983 241 G CA 1.031 46.016 45.100 -0.192 0.000 0.676 241 G HN 0.835 nan 8.290 nan 0.000 0.528 242 T N -1.965 112.353 114.554 -0.395 0.000 2.894 242 T HA 0.622 4.970 4.350 -0.003 0.000 0.309 242 T C 0.919 175.434 174.700 -0.309 0.000 1.208 242 T CA 0.646 62.496 62.100 -0.418 0.000 1.016 242 T CB 1.562 70.019 68.868 -0.685 0.000 1.192 242 T HN 0.253 nan 8.240 nan 0.000 0.491 243 S N 1.593 117.158 115.700 -0.226 0.000 2.556 243 S HA 0.092 4.561 4.470 -0.003 0.000 0.216 243 S C 1.069 175.558 174.600 -0.186 0.000 0.970 243 S CA -0.137 57.966 58.200 -0.163 0.000 0.912 243 S CB 0.060 63.202 63.200 -0.098 0.000 0.790 243 S HN 0.687 nan 8.310 nan 0.000 0.504 244 D N 1.212 121.444 120.400 -0.280 0.000 2.269 244 D HA 0.042 4.680 4.640 -0.003 0.000 0.208 244 D C 0.121 176.403 176.300 -0.029 0.000 0.963 244 D CA 0.981 54.882 54.000 -0.164 0.000 0.864 244 D CB 0.146 40.870 40.800 -0.126 0.000 0.936 244 D HN 0.614 nan 8.370 nan 0.000 0.505 245 Y N -3.199 117.101 120.300 -0.001 0.000 2.624 245 Y HA 0.496 5.045 4.550 -0.003 0.000 0.334 245 Y C -2.932 173.027 175.900 0.098 0.000 1.155 245 Y CA -2.894 55.222 58.100 0.028 0.000 1.046 245 Y CB 0.284 38.763 38.460 0.032 0.000 1.316 245 Y HN -0.338 nan 8.280 nan 0.000 0.457 246 P HA 0.071 nan 4.420 nan 0.000 0.269 246 P C -0.475 176.723 177.300 -0.170 0.000 1.209 246 P CA -0.151 62.907 63.100 -0.069 0.000 0.776 246 P CB 1.385 33.050 31.700 -0.060 0.000 0.876 247 L N 2.363 123.275 121.223 -0.519 0.000 2.477 247 L HA 0.011 4.350 4.340 -0.003 0.000 0.272 247 L C 0.940 177.726 176.870 -0.140 0.000 1.157 247 L CA 0.518 54.955 54.840 -0.672 0.000 0.889 247 L CB 0.057 41.868 42.059 -0.414 0.000 1.158 247 L HN 0.351 nan 8.230 nan 0.000 0.473 248 D N 1.684 122.048 120.400 -0.060 0.000 2.514 248 D HA 0.006 4.645 4.640 -0.003 0.000 0.249 248 D C -0.161 176.188 176.300 0.081 0.000 1.036 248 D CA 0.132 54.167 54.000 0.058 0.000 0.911 248 D CB 0.527 41.372 40.800 0.075 0.000 1.145 248 D HN 0.471 nan 8.370 nan 0.000 0.495 249 D N 0.956 121.405 120.400 0.083 0.000 2.443 249 D HA 0.157 4.796 4.640 -0.003 0.000 0.221 249 D C -0.605 175.753 176.300 0.097 0.000 1.097 249 D CA -0.430 53.620 54.000 0.084 0.000 0.865 249 D CB 0.430 41.283 40.800 0.089 0.000 1.034 249 D HN 0.053 nan 8.370 nan 0.000 0.511 250 I N 5.021 125.646 120.570 0.090 0.000 2.352 250 I HA 0.146 4.315 4.170 -0.003 0.000 0.290 250 I C 0.305 176.449 176.117 0.045 0.000 1.036 250 I CA -0.578 60.782 61.300 0.099 0.000 1.336 250 I CB 1.021 39.078 38.000 0.095 0.000 1.407 250 I HN 0.282 nan 8.210 nan 0.000 0.497 251 I N 7.886 128.490 120.570 0.056 0.000 2.268 251 I HA 0.181 4.349 4.170 -0.003 0.000 0.290 251 I C 1.481 177.589 176.117 -0.014 0.000 1.125 251 I CA -0.033 61.279 61.300 0.019 0.000 1.236 251 I CB 0.254 38.280 38.000 0.043 0.000 1.469 251 I HN 0.538 nan 8.210 nan 0.000 0.512 252 I N 2.136 122.642 120.570 -0.107 0.000 2.252 252 I HA -0.173 3.995 4.170 -0.003 0.000 0.245 252 I C 0.778 176.827 176.117 -0.114 0.000 1.102 252 I CA 1.445 62.610 61.300 -0.226 0.000 1.385 252 I CB 0.097 37.756 38.000 -0.569 0.000 1.064 252 I HN 0.457 nan 8.210 nan 0.000 0.414 253 D N 1.076 121.439 120.400 -0.062 0.000 2.461 253 D HA 0.164 4.802 4.640 -0.003 0.000 0.240 253 D C -1.816 174.504 176.300 0.034 0.000 1.094 253 D CA -2.459 51.562 54.000 0.035 0.000 0.868 253 D CB 1.419 42.244 40.800 0.042 0.000 1.062 253 D HN -0.016 nan 8.370 nan 0.000 0.530 254 P HA 0.012 nan 4.420 nan 0.000 0.241 254 P C 0.997 178.163 177.300 -0.224 0.000 1.191 254 P CA 0.211 63.220 63.100 -0.151 0.000 0.771 254 P CB -0.019 31.524 31.700 -0.260 0.000 0.929 255 F N 1.518 121.473 119.950 0.009 0.000 2.710 255 F HA 0.048 4.574 4.527 -0.002 0.000 0.298 255 F C 2.270 178.074 175.800 0.006 0.000 1.137 255 F CA 0.699 58.704 58.000 0.009 0.000 1.444 255 F CB -0.299 38.706 39.000 0.008 0.000 1.111 255 F HN 0.003 nan 8.300 nan 0.000 0.580 256 K N 0.007 120.493 120.400 0.144 0.000 2.242 256 K HA 0.468 4.786 4.320 -0.003 0.000 0.200 256 K C 1.743 178.373 176.600 0.050 0.000 1.050 256 K CA 1.045 57.384 56.287 0.087 0.000 0.981 256 K CB 0.009 32.545 32.500 0.061 0.000 0.795 256 K HN 0.122 nan 8.250 nan 0.000 0.477 257 R N 0.239 120.758 120.500 0.031 0.000 2.535 257 R HA 0.292 4.630 4.340 -0.003 0.000 0.050 257 R C 0.814 177.112 176.300 -0.004 0.000 0.816 257 R CA 0.791 56.899 56.100 0.014 0.000 2.949 257 R CB -0.022 30.288 30.300 0.017 0.000 1.256 257 R HN 0.496 nan 8.270 nan 0.000 0.520 258 R N 0.000 120.498 120.500 -0.004 0.000 2.786 258 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 258 R CA 0.000 nan 56.100 nan 0.000 0.921 258 R CB 0.000 nan 30.300 nan 0.000 0.687 258 R HN 0.000 nan 8.270 nan 0.000 0.535