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 3a6e_1_D DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GFDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.624 176.600 0.040 0.000 0.988 3 K CA 0.000 56.300 56.287 0.022 0.000 0.838 3 K CB 0.000 32.514 32.500 0.024 0.000 1.064 4 S N -0.984 114.744 115.700 0.046 0.000 2.615 4 S HA 0.457 4.926 4.470 -0.001 0.000 0.269 4 S C -0.209 174.394 174.600 0.006 0.000 1.161 4 S CA -0.186 58.054 58.200 0.067 0.000 0.817 4 S CB 1.370 64.673 63.200 0.173 0.000 1.131 4 S HN 0.758 nan 8.310 nan 0.000 0.467 5 V N 0.140 119.988 119.914 -0.109 0.000 3.647 5 V HA 0.554 4.673 4.120 -0.001 0.000 0.279 5 V C -0.051 175.894 176.094 -0.249 0.000 1.314 5 V CA 0.184 62.355 62.300 -0.215 0.000 1.125 5 V CB -1.046 30.573 31.823 -0.339 0.000 0.907 5 V HN 0.546 nan 8.190 nan 0.000 0.434 6 F N 0.344 120.314 119.950 0.034 0.000 2.421 6 F HA 0.447 4.973 4.527 -0.001 0.000 0.358 6 F C 1.544 177.374 175.800 0.049 0.000 1.115 6 F CA -0.150 57.873 58.000 0.039 0.000 1.160 6 F CB 1.622 40.639 39.000 0.028 0.000 1.123 6 F HN -0.186 nan 8.300 nan 0.000 0.508 7 V N 3.501 123.549 119.914 0.223 0.000 2.380 7 V HA -0.298 3.821 4.120 -0.001 0.000 0.251 7 V C 2.357 178.514 176.094 0.105 0.000 1.063 7 V CA 2.370 64.766 62.300 0.159 0.000 1.055 7 V CB -1.090 30.797 31.823 0.107 0.000 0.657 7 V HN 1.066 nan 8.190 nan 0.000 0.455 8 G N -0.620 108.251 108.800 0.118 0.000 2.498 8 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.219 8 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.219 8 G C 1.252 176.192 174.900 0.067 0.000 1.119 8 G CA 0.624 45.762 45.100 0.064 0.000 0.766 8 G HN 0.638 nan 8.290 nan 0.000 0.552 9 E N -0.528 119.739 120.200 0.112 0.000 2.476 9 E HA 0.261 4.611 4.350 -0.001 0.000 0.196 9 E C 0.249 176.900 176.600 0.085 0.000 1.029 9 E CA -0.306 56.150 56.400 0.093 0.000 0.896 9 E CB 0.437 30.212 29.700 0.124 0.000 1.012 9 E HN 0.332 nan 8.360 nan 0.000 0.475 10 L N 1.037 122.315 121.223 0.092 0.000 2.352 10 L HA 0.322 4.661 4.340 -0.001 0.000 0.269 10 L C 0.801 177.717 176.870 0.077 0.000 1.034 10 L CA -0.892 53.999 54.840 0.085 0.000 0.806 10 L CB 1.412 43.546 42.059 0.124 0.000 1.244 10 L HN -0.025 nan 8.230 nan 0.000 0.447 11 T N -3.413 111.172 114.554 0.051 0.000 2.874 11 T HA 0.073 4.422 4.350 -0.001 0.000 0.281 11 T C 1.162 175.915 174.700 0.088 0.000 0.994 11 T CA -0.709 61.418 62.100 0.045 0.000 1.015 11 T CB 0.966 69.802 68.868 -0.053 0.000 1.028 11 T HN 0.810 nan 8.240 nan 0.000 0.523 12 W N 1.027 122.342 121.300 0.025 0.000 2.392 12 W HA -0.012 4.648 4.660 -0.001 0.000 0.279 12 W C 1.009 177.576 176.519 0.079 0.000 1.225 12 W CA 0.442 57.812 57.345 0.041 0.000 1.233 12 W CB -0.745 28.712 29.460 -0.004 0.000 1.122 12 W HN 0.476 nan 8.180 nan 0.000 0.561 13 K N 1.381 121.352 120.400 -0.715 0.000 2.057 13 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 13 K C 1.910 178.344 176.600 -0.276 0.000 1.050 13 K CA 1.793 57.632 56.287 -0.746 0.000 0.935 13 K CB -0.545 31.500 32.500 -0.758 0.000 0.715 13 K HN 0.363 nan 8.250 nan 0.000 0.439 14 E N -0.427 119.683 120.200 -0.150 0.000 2.051 14 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 14 E C 2.010 178.612 176.600 0.003 0.000 0.991 14 E CA 1.138 57.502 56.400 -0.059 0.000 0.799 14 E CB -0.333 29.357 29.700 -0.017 0.000 0.748 14 E HN 0.266 nan 8.360 nan 0.000 0.449 15 Y N 2.090 122.367 120.300 -0.038 0.000 2.128 15 Y HA -0.285 4.265 4.550 -0.001 0.000 0.284 15 Y C 2.296 178.194 175.900 -0.004 0.000 1.154 15 Y CA 2.131 60.230 58.100 -0.002 0.000 1.149 15 Y CB -0.145 38.334 38.460 0.032 0.000 0.976 15 Y HN 0.009 nan 8.280 nan 0.000 0.505 16 E N -0.066 120.157 120.200 0.039 0.000 2.085 16 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 16 E C 2.266 178.795 176.600 -0.118 0.000 0.994 16 E CA 1.228 57.613 56.400 -0.025 0.000 0.801 16 E CB -0.366 29.396 29.700 0.103 0.000 0.743 16 E HN 0.584 nan 8.360 nan 0.000 0.453 17 A N 1.281 124.032 122.820 -0.114 0.000 1.902 17 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 17 A C 2.152 179.661 177.584 -0.124 0.000 1.181 17 A CA 1.153 53.126 52.037 -0.108 0.000 0.623 17 A CB -0.378 18.562 19.000 -0.100 0.000 0.818 17 A HN 0.115 nan 8.150 nan 0.000 0.443 18 R N -0.404 120.002 120.500 -0.157 0.000 2.073 18 R HA -0.075 4.264 4.340 -0.001 0.000 0.234 18 R C 2.129 178.304 176.300 -0.208 0.000 1.134 18 R CA 1.471 57.470 56.100 -0.168 0.000 0.952 18 R CB -1.402 28.796 30.300 -0.169 0.000 0.850 18 R HN 0.414 nan 8.270 nan 0.000 0.433 19 V N 1.475 121.200 119.914 -0.315 0.000 2.490 19 V HA -0.193 3.926 4.120 -0.001 0.000 0.250 19 V C 2.423 178.425 176.094 -0.154 0.000 1.061 19 V CA 1.690 63.826 62.300 -0.274 0.000 1.064 19 V CB -0.854 30.756 31.823 -0.354 0.000 0.670 19 V HN 0.320 nan 8.190 nan 0.000 0.461 20 A N -0.001 122.744 122.820 -0.126 0.000 2.125 20 A HA -0.047 4.272 4.320 -0.001 0.000 0.219 20 A C 2.355 179.897 177.584 -0.069 0.000 1.156 20 A CA 1.574 53.565 52.037 -0.075 0.000 0.671 20 A CB -0.543 18.421 19.000 -0.060 0.000 0.794 20 A HN 0.579 nan 8.150 nan 0.000 0.459 21 A N -1.637 121.132 122.820 -0.085 0.000 2.070 21 A HA 0.273 4.592 4.320 -0.001 0.000 0.220 21 A C 2.240 179.786 177.584 -0.064 0.000 1.159 21 A CA 1.657 53.652 52.037 -0.071 0.000 0.656 21 A CB -0.880 18.073 19.000 -0.078 0.000 0.800 21 A HN 1.849 nan 8.150 nan 0.000 0.453 22 G N -0.365 108.391 108.800 -0.074 0.000 2.253 22 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.251 22 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.251 22 G C 0.274 175.127 174.900 -0.078 0.000 0.998 22 G CA 0.984 46.045 45.100 -0.065 0.000 0.621 22 G HN 1.050 nan 8.290 nan 0.000 0.524 23 D N -0.511 119.837 120.400 -0.086 0.000 2.650 23 D HA 0.357 4.996 4.640 -0.001 0.000 0.265 23 D C 0.586 176.808 176.300 -0.130 0.000 1.339 23 D CA 0.052 53.997 54.000 -0.093 0.000 0.816 23 D CB -0.775 39.995 40.800 -0.050 0.000 1.091 23 D HN 0.450 nan 8.370 nan 0.000 0.483 24 C N 1.121 120.328 119.300 -0.154 0.000 2.648 24 C HA 0.443 4.902 4.460 -0.001 0.000 0.419 24 C C 0.317 175.164 174.990 -0.238 0.000 1.352 24 C CA -0.133 58.783 59.018 -0.170 0.000 1.816 24 C CB -0.454 27.180 27.740 -0.176 0.000 2.598 24 C HN 0.230 nan 8.230 nan 0.000 0.598 25 V N 8.321 128.104 119.914 -0.219 0.000 2.435 25 V HA 0.446 4.565 4.120 -0.001 0.000 0.290 25 V C 0.175 176.167 176.094 -0.170 0.000 1.030 25 V CA -0.312 61.811 62.300 -0.295 0.000 0.881 25 V CB 1.403 33.087 31.823 -0.233 0.000 0.983 25 V HN 0.739 nan 8.190 nan 0.000 0.445 26 L N 5.397 126.524 121.223 -0.161 0.000 2.334 26 L HA 0.684 5.023 4.340 -0.001 0.000 0.273 26 L C -0.400 176.465 176.870 -0.008 0.000 1.013 26 L CA -0.512 54.308 54.840 -0.033 0.000 0.816 26 L CB 1.913 43.997 42.059 0.042 0.000 1.278 26 L HN 0.488 nan 8.230 nan 0.000 0.431 27 M N 4.127 123.744 119.600 0.028 0.000 2.326 27 M HA 0.437 4.916 4.480 -0.001 0.000 0.306 27 M C -1.403 174.941 176.300 0.074 0.000 1.054 27 M CA -0.623 54.703 55.300 0.044 0.000 0.922 27 M CB 2.797 35.407 32.600 0.016 0.000 1.632 27 M HN 0.277 nan 8.290 nan 0.000 0.436 28 L N 5.840 127.116 121.223 0.088 0.000 2.342 28 L HA 0.656 4.995 4.340 -0.001 0.000 0.276 28 L C -2.727 174.204 176.870 0.101 0.000 0.997 28 L CA -1.483 53.417 54.840 0.100 0.000 0.838 28 L CB 1.520 43.641 42.059 0.103 0.000 1.224 28 L HN 0.299 nan 8.230 nan 0.000 0.416 29 P HA 0.305 nan 4.420 nan 0.000 0.280 29 P C -1.305 176.065 177.300 0.116 0.000 1.244 29 P CA -0.242 62.925 63.100 0.112 0.000 0.784 29 P CB 1.369 33.137 31.700 0.114 0.000 0.913 30 V N 3.291 123.286 119.914 0.135 0.000 2.380 30 V HA 0.626 4.745 4.120 -0.001 0.000 0.286 30 V C 0.726 176.932 176.094 0.187 0.000 1.015 30 V CA -0.122 62.267 62.300 0.147 0.000 0.834 30 V CB 1.090 33.004 31.823 0.151 0.000 1.009 30 V HN 0.779 nan 8.190 nan 0.000 0.428 31 G N 2.950 111.839 108.800 0.147 0.000 3.247 31 G HA2 0.981 4.941 3.960 -0.001 0.000 0.163 31 G HA3 0.981 4.941 3.960 -0.001 0.000 0.163 31 G C -0.439 174.503 174.900 0.069 0.000 1.206 31 G CA -0.102 45.089 45.100 0.152 0.000 0.918 31 G HN 1.292 nan 8.290 nan 0.000 0.625 32 A N -2.029 120.755 122.820 -0.059 0.000 2.522 32 A HA 0.536 4.855 4.320 -0.001 0.000 0.291 32 A C -2.251 175.212 177.584 -0.200 0.000 1.039 32 A CA -0.475 51.441 52.037 -0.202 0.000 0.643 32 A CB 1.012 19.663 19.000 -0.581 0.000 1.310 32 A HN 1.453 nan 8.150 nan 0.000 0.436 33 L N 1.135 122.235 121.223 -0.205 0.000 2.295 33 L HA 0.782 5.122 4.340 -0.001 0.000 0.281 33 L C -0.155 176.686 176.870 -0.047 0.000 1.018 33 L CA 0.311 55.064 54.840 -0.146 0.000 0.841 33 L CB 0.680 42.630 42.059 -0.183 0.000 1.218 33 L HN 0.778 nan 8.230 nan 0.000 0.424 34 E N 2.525 122.746 120.200 0.035 0.000 2.343 34 E HA 0.334 4.683 4.350 -0.001 0.000 0.278 34 E C -1.323 175.391 176.600 0.189 0.000 0.910 34 E CA -0.846 55.604 56.400 0.083 0.000 0.757 34 E CB 1.552 31.292 29.700 0.066 0.000 1.218 34 E HN 0.649 nan 8.360 nan 0.000 0.435 35 Q N 2.003 121.834 119.800 0.051 0.000 2.315 35 Q HA 0.082 4.422 4.340 -0.001 0.000 0.289 35 Q C -0.984 174.990 176.000 -0.043 0.000 1.044 35 Q CA 0.842 56.648 55.803 0.004 0.000 0.920 35 Q CB 0.366 29.003 28.738 -0.169 0.000 1.214 35 Q HN 0.485 nan 8.270 nan 0.000 0.392 36 H N 1.879 120.884 119.070 -0.109 0.000 2.624 36 H HA 0.487 5.042 4.556 -0.001 0.000 0.233 36 H C 0.238 175.432 175.328 -0.223 0.000 1.376 36 H CA 0.416 56.317 56.048 -0.245 0.000 1.137 36 H CB 0.629 30.241 29.762 -0.250 0.000 1.867 36 H HN 1.113 nan 8.280 nan 0.000 0.547 37 G N -0.380 108.386 108.800 -0.057 0.000 2.750 37 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.228 37 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.228 37 G C 0.508 175.549 174.900 0.234 0.000 1.367 37 G CA 0.029 45.181 45.100 0.087 0.000 0.871 37 G HN 0.693 nan 8.290 nan 0.000 0.560 38 H N 0.200 119.377 119.070 0.179 0.000 2.529 38 H HA -0.022 4.533 4.556 -0.001 0.000 0.277 38 H C 2.115 177.532 175.328 0.148 0.000 0.999 38 H CA 1.056 57.189 56.048 0.141 0.000 1.256 38 H CB 0.132 29.978 29.762 0.140 0.000 1.402 38 H HN 0.673 nan 8.280 nan 0.000 0.566 39 H N -0.725 118.433 119.070 0.146 0.000 2.592 39 H HA 0.242 4.798 4.556 -0.001 0.000 0.265 39 H C 0.412 175.777 175.328 0.061 0.000 0.955 39 H CA -0.006 56.095 56.048 0.087 0.000 1.175 39 H CB 0.421 30.219 29.762 0.060 0.000 1.433 39 H HN 0.179 nan 8.280 nan 0.000 0.537 40 M N 1.188 120.561 119.600 -0.379 0.000 2.619 40 M HA 0.324 4.803 4.480 -0.001 0.000 0.297 40 M C -0.020 176.197 176.300 -0.140 0.000 1.229 40 M CA -1.054 54.082 55.300 -0.273 0.000 0.860 40 M CB 3.115 35.481 32.600 -0.389 0.000 1.741 40 M HN 0.187 nan 8.290 nan 0.000 0.462 41 C N -0.102 119.124 119.300 -0.123 0.000 2.633 41 C HA 0.336 4.795 4.460 -0.001 0.000 0.345 41 C C 1.401 176.322 174.990 -0.114 0.000 1.384 41 C CA -0.571 58.388 59.018 -0.099 0.000 2.418 41 C CB -0.102 27.572 27.740 -0.111 0.000 2.425 41 C HN 1.012 nan 8.230 nan 0.000 0.705 42 M N 1.940 121.497 119.600 -0.072 0.000 2.561 42 M HA 0.034 4.513 4.480 -0.001 0.000 0.238 42 M C 1.136 177.376 176.300 -0.100 0.000 1.131 42 M CA 0.438 55.722 55.300 -0.027 0.000 1.046 42 M CB -0.542 32.065 32.600 0.012 0.000 1.532 42 M HN 0.926 nan 8.290 nan 0.000 0.497 43 N N -0.098 118.499 118.700 -0.172 0.000 2.268 43 N HA 0.026 4.765 4.740 -0.001 0.000 0.204 43 N C 0.913 176.291 175.510 -0.221 0.000 1.124 43 N CA -0.002 52.933 53.050 -0.190 0.000 0.838 43 N CB -0.707 37.662 38.487 -0.196 0.000 0.994 43 N HN 0.032 nan 8.380 nan 0.000 0.489 44 V N 0.889 120.607 119.914 -0.327 0.000 2.278 44 V HA -0.282 3.838 4.120 -0.001 0.000 0.251 44 V C 1.356 177.385 176.094 -0.109 0.000 1.062 44 V CA 2.211 64.318 62.300 -0.322 0.000 1.038 44 V CB -0.511 30.908 31.823 -0.674 0.000 0.646 44 V HN 0.294 nan 8.190 nan 0.000 0.447 45 D N -0.661 119.721 120.400 -0.029 0.000 2.351 45 D HA -0.074 4.565 4.640 -0.001 0.000 0.216 45 D C 1.822 178.203 176.300 0.135 0.000 0.968 45 D CA 0.768 54.879 54.000 0.185 0.000 0.899 45 D CB 0.091 41.052 40.800 0.269 0.000 0.907 45 D HN 0.388 nan 8.370 nan 0.000 0.514 46 V N -0.009 119.913 119.914 0.014 0.000 2.581 46 V HA -0.015 4.104 4.120 -0.001 0.000 0.240 46 V C 2.477 178.564 176.094 -0.012 0.000 1.054 46 V CA 0.340 62.638 62.300 -0.003 0.000 1.076 46 V CB -0.102 31.673 31.823 -0.079 0.000 0.748 46 V HN 0.134 nan 8.190 nan 0.000 0.474 47 L N -0.237 120.938 121.223 -0.080 0.000 2.012 47 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 47 L C 2.438 179.333 176.870 0.042 0.000 1.073 47 L CA 1.698 56.479 54.840 -0.098 0.000 0.748 47 L CB -0.572 41.290 42.059 -0.328 0.000 0.891 47 L HN 0.314 nan 8.230 nan 0.000 0.431 48 L N -0.183 121.061 121.223 0.035 0.000 2.005 48 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 48 L C -0.022 176.740 176.870 -0.180 0.000 1.072 48 L CA 1.317 56.137 54.840 -0.033 0.000 0.744 48 L CB -2.091 39.977 42.059 0.016 0.000 0.895 48 L HN 0.238 nan 8.230 nan 0.000 0.433 49 P HA -0.122 nan 4.420 nan 0.000 0.218 49 P C 1.478 178.777 177.300 -0.001 0.000 1.149 49 P CA 1.462 64.526 63.100 -0.060 0.000 0.817 49 P CB -0.096 31.697 31.700 0.155 0.000 0.785 50 T N 0.408 114.996 114.554 0.055 0.000 2.746 50 T HA -0.073 4.277 4.350 -0.001 0.000 0.267 50 T C 2.110 176.888 174.700 0.131 0.000 1.039 50 T CA 1.773 63.947 62.100 0.123 0.000 1.142 50 T CB -0.804 68.147 68.868 0.138 0.000 0.866 50 T HN 0.090 nan 8.240 nan 0.000 0.444 51 A N 0.871 123.752 122.820 0.102 0.000 1.933 51 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 51 A C 2.559 180.141 177.584 -0.004 0.000 1.175 51 A CA 1.250 53.339 52.037 0.087 0.000 0.628 51 A CB -0.902 18.154 19.000 0.093 0.000 0.814 51 A HN 0.365 nan 8.150 nan 0.000 0.444 52 V N -1.126 118.747 119.914 -0.068 0.000 2.358 52 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 52 V C 2.619 178.671 176.094 -0.069 0.000 1.047 52 V CA 1.874 64.115 62.300 -0.098 0.000 1.035 52 V CB -1.043 30.676 31.823 -0.173 0.000 0.658 52 V HN 0.705 nan 8.190 nan 0.000 0.452 53 C N -0.243 119.032 119.300 -0.042 0.000 2.432 53 C HA -0.171 4.289 4.460 -0.001 0.000 0.277 53 C C 2.824 177.755 174.990 -0.098 0.000 1.249 53 C CA 1.544 60.535 59.018 -0.046 0.000 1.725 53 C CB -0.839 26.901 27.740 -0.001 0.000 2.028 53 C HN 0.605 nan 8.230 nan 0.000 0.477 54 K N 0.584 120.926 120.400 -0.095 0.000 2.009 54 K HA -0.201 4.119 4.320 -0.001 0.000 0.210 54 K C 2.278 178.793 176.600 -0.142 0.000 1.049 54 K CA 1.643 57.811 56.287 -0.198 0.000 0.929 54 K CB -0.223 32.253 32.500 -0.040 0.000 0.714 54 K HN 0.442 nan 8.250 nan 0.000 0.440 55 R N 0.048 120.499 120.500 -0.081 0.000 2.081 55 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 55 R C 2.345 178.599 176.300 -0.077 0.000 1.131 55 R CA 1.465 57.523 56.100 -0.071 0.000 0.960 55 R CB -0.325 29.940 30.300 -0.057 0.000 0.856 55 R HN 0.077 nan 8.270 nan 0.000 0.436 56 V N 0.990 120.855 119.914 -0.082 0.000 2.343 56 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 56 V C 2.434 178.482 176.094 -0.077 0.000 1.051 56 V CA 1.949 64.203 62.300 -0.078 0.000 1.036 56 V CB -0.726 31.046 31.823 -0.085 0.000 0.654 56 V HN 0.418 nan 8.190 nan 0.000 0.451 57 A N -0.188 122.572 122.820 -0.099 0.000 1.908 57 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 57 A C 2.161 179.684 177.584 -0.102 0.000 1.181 57 A CA 2.039 54.010 52.037 -0.110 0.000 0.627 57 A CB -0.484 18.415 19.000 -0.169 0.000 0.818 57 A HN 0.646 nan 8.150 nan 0.000 0.445 58 E N -0.904 119.231 120.200 -0.109 0.000 2.051 58 E HA -0.208 4.141 4.350 -0.001 0.000 0.192 58 E C 2.317 178.880 176.600 -0.061 0.000 0.991 58 E CA 1.237 57.586 56.400 -0.085 0.000 0.799 58 E CB -0.196 29.457 29.700 -0.079 0.000 0.748 58 E HN 0.609 nan 8.360 nan 0.000 0.449 59 R N 1.211 121.678 120.500 -0.056 0.000 2.096 59 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 59 R C 2.182 178.461 176.300 -0.035 0.000 1.127 59 R CA 1.492 57.567 56.100 -0.042 0.000 0.968 59 R CB -0.117 30.159 30.300 -0.040 0.000 0.861 59 R HN 0.331 nan 8.270 nan 0.000 0.440 60 I N -4.123 116.424 120.570 -0.038 0.000 3.976 60 I HA 0.435 4.604 4.170 -0.001 0.000 0.337 60 I C 0.502 176.600 176.117 -0.032 0.000 1.359 60 I CA 0.276 61.560 61.300 -0.027 0.000 1.098 60 I CB 0.964 38.955 38.000 -0.015 0.000 1.027 60 I HN 0.199 nan 8.210 nan 0.000 0.394 61 G N 1.994 110.768 108.800 -0.044 0.000 2.225 61 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.264 61 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.264 61 G C 0.154 175.019 174.900 -0.058 0.000 1.060 61 G CA 0.166 45.236 45.100 -0.050 0.000 0.833 61 G HN 0.933 nan 8.290 nan 0.000 0.498 62 A N -0.982 121.798 122.820 -0.065 0.000 2.284 62 A HA 0.977 5.296 4.320 -0.001 0.000 0.317 62 A C 0.184 177.722 177.584 -0.078 0.000 1.120 62 A CA -0.710 51.285 52.037 -0.071 0.000 0.900 62 A CB 1.140 20.103 19.000 -0.062 0.000 1.319 62 A HN 0.827 nan 8.150 nan 0.000 0.494 63 L N -0.343 120.844 121.223 -0.059 0.000 2.323 63 L HA 0.623 4.962 4.340 -0.001 0.000 0.265 63 L C -1.155 175.695 176.870 -0.033 0.000 1.012 63 L CA -1.020 53.796 54.840 -0.040 0.000 0.820 63 L CB 2.120 44.205 42.059 0.044 0.000 1.334 63 L HN 0.401 nan 8.230 nan 0.000 0.427 64 V N 2.375 122.256 119.914 -0.055 0.000 2.448 64 V HA 0.418 4.538 4.120 -0.001 0.000 0.295 64 V C 0.229 176.413 176.094 0.150 0.000 1.025 64 V CA -0.613 61.687 62.300 0.001 0.000 0.859 64 V CB 1.673 33.402 31.823 -0.156 0.000 0.988 64 V HN 0.619 nan 8.190 nan 0.000 0.431 65 M N 4.738 124.426 119.600 0.147 0.000 2.247 65 M HA 0.422 4.902 4.480 -0.001 0.000 0.326 65 M C -2.390 174.008 176.300 0.163 0.000 1.134 65 M CA -2.262 53.128 55.300 0.149 0.000 1.136 65 M CB 0.376 33.048 32.600 0.121 0.000 1.454 65 M HN 0.275 nan 8.290 nan 0.000 0.467 66 P HA 0.079 nan 4.420 nan 0.000 0.265 66 P C -0.014 177.338 177.300 0.086 0.000 1.193 66 P CA 0.153 63.306 63.100 0.089 0.000 0.765 66 P CB 0.290 32.021 31.700 0.052 0.000 0.823 67 G N 3.028 111.873 108.800 0.075 0.000 2.539 67 G HA2 0.356 4.315 3.960 -0.001 0.000 0.258 67 G HA3 0.356 4.315 3.960 -0.001 0.000 0.258 67 G C -0.550 174.384 174.900 0.057 0.000 1.202 67 G CA -0.681 44.463 45.100 0.073 0.000 0.851 67 G HN 0.421 nan 8.290 nan 0.000 0.556 68 L N 1.801 123.067 121.223 0.072 0.000 2.315 68 L HA 0.137 4.477 4.340 -0.001 0.000 0.283 68 L C 1.292 178.183 176.870 0.035 0.000 1.089 68 L CA -0.574 54.314 54.840 0.080 0.000 0.833 68 L CB 1.398 43.521 42.059 0.107 0.000 1.170 68 L HN 0.548 nan 8.230 nan 0.000 0.442 69 Q N 2.572 122.366 119.800 -0.010 0.000 2.331 69 Q HA 0.035 4.374 4.340 -0.001 0.000 0.203 69 Q C -0.577 175.146 176.000 -0.461 0.000 0.944 69 Q CA 0.970 56.627 55.803 -0.244 0.000 0.892 69 Q CB 0.110 28.638 28.738 -0.349 0.000 0.983 69 Q HN 0.507 nan 8.270 nan 0.000 0.482 70 Y N -0.567 119.739 120.300 0.010 0.000 2.376 70 Y HA 0.628 5.177 4.550 -0.001 0.000 0.340 70 Y C 0.729 176.644 175.900 0.026 0.000 0.965 70 Y CA -0.804 57.294 58.100 -0.002 0.000 1.078 70 Y CB 1.965 40.421 38.460 -0.007 0.000 1.193 70 Y HN -0.103 nan 8.280 nan 0.000 0.452 71 G N 0.565 109.446 108.800 0.136 0.000 3.175 71 G HA2 0.301 4.260 3.960 -0.001 0.000 0.255 71 G HA3 0.301 4.260 3.960 -0.001 0.000 0.255 71 G C -1.840 173.189 174.900 0.215 0.000 1.352 71 G CA -0.743 44.477 45.100 0.201 0.000 1.037 71 G HN 0.477 nan 8.290 nan 0.000 0.556 72 Y N 0.818 121.237 120.300 0.199 0.000 2.426 72 Y HA 0.326 4.876 4.550 -0.001 0.000 0.344 72 Y C 1.148 177.166 175.900 0.196 0.000 1.256 72 Y CA -0.057 58.080 58.100 0.060 0.000 1.451 72 Y CB 0.537 38.967 38.460 -0.050 0.000 1.342 72 Y HN 0.346 nan 8.280 nan 0.000 0.600 73 K N 2.489 122.271 120.400 -1.031 0.000 2.511 73 K HA 0.003 4.322 4.320 -0.001 0.000 0.280 73 K C 0.159 176.677 176.600 -0.136 0.000 1.008 73 K CA 0.327 56.266 56.287 -0.581 0.000 1.050 73 K CB 0.185 32.220 32.500 -0.775 0.000 0.889 73 K HN 0.581 nan 8.250 nan 0.000 0.484 74 S N 3.191 118.921 115.700 0.050 0.000 2.537 74 S HA -0.027 4.442 4.470 -0.001 0.000 0.286 74 S C -0.276 174.385 174.600 0.102 0.000 1.299 74 S CA -0.543 57.735 58.200 0.129 0.000 1.067 74 S CB 0.371 63.617 63.200 0.076 0.000 0.864 74 S HN 0.300 nan 8.310 nan 0.000 0.494 75 Q N 3.136 122.995 119.800 0.100 0.000 2.245 75 Q HA 0.204 4.543 4.340 -0.001 0.000 0.256 75 Q C 1.009 177.011 176.000 0.003 0.000 0.942 75 Q CA -0.379 55.489 55.803 0.109 0.000 0.896 75 Q CB 1.419 30.253 28.738 0.161 0.000 1.272 75 Q HN 0.942 nan 8.270 nan 0.000 0.442 76 Q N 2.776 122.559 119.800 -0.029 0.000 2.062 76 Q HA -0.219 4.120 4.340 -0.001 0.000 0.209 76 Q C 0.655 176.487 176.000 -0.279 0.000 0.996 76 Q CA 2.043 57.787 55.803 -0.098 0.000 0.859 76 Q CB 0.211 28.842 28.738 -0.178 0.000 0.920 76 Q HN 0.452 nan 8.270 nan 0.000 0.415 77 K N -0.444 119.658 120.400 -0.497 0.000 2.555 77 K HA -0.036 4.283 4.320 -0.001 0.000 0.193 77 K C 1.599 178.033 176.600 -0.277 0.000 1.032 77 K CA 0.993 56.880 56.287 -0.667 0.000 1.004 77 K CB 0.267 32.370 32.500 -0.662 0.000 0.804 77 K HN 0.331 nan 8.250 nan 0.000 0.496 78 S N -2.401 113.185 115.700 -0.190 0.000 2.769 78 S HA 0.100 4.569 4.470 -0.001 0.000 0.258 78 S C 1.497 175.937 174.600 -0.266 0.000 1.080 78 S CA 0.001 58.083 58.200 -0.197 0.000 0.943 78 S CB 0.848 63.977 63.200 -0.119 0.000 0.893 78 S HN 0.191 nan 8.310 nan 0.000 0.490 79 G N -0.265 108.336 108.800 -0.331 0.000 3.829 79 G HA2 0.525 4.484 3.960 -0.001 0.000 0.279 79 G HA3 0.525 4.484 3.960 -0.001 0.000 0.279 79 G C 0.955 175.473 174.900 -0.638 0.000 1.008 79 G CA -0.009 44.607 45.100 -0.806 0.000 0.840 79 G HN 1.350 nan 8.290 nan 0.000 0.474 80 G N -0.714 107.956 108.800 -0.217 0.000 2.317 80 G HA2 0.319 4.279 3.960 -0.001 0.000 0.227 80 G HA3 0.319 4.279 3.960 -0.001 0.000 0.227 80 G C 0.902 175.976 174.900 0.291 0.000 1.042 80 G CA 0.777 45.889 45.100 0.019 0.000 0.623 80 G HN 2.262 nan 8.290 nan 0.000 0.509 81 G N -0.918 107.999 108.800 0.195 0.000 2.528 81 G HA2 0.298 4.258 3.960 -0.001 0.000 0.681 81 G HA3 0.298 4.258 3.960 -0.001 0.000 0.681 81 G C -0.345 174.754 174.900 0.332 0.000 1.340 81 G CA 0.367 45.685 45.100 0.364 0.000 0.855 81 G HN 1.071 nan 8.290 nan 0.000 0.649 82 N N -0.016 118.852 118.700 0.280 0.000 2.434 82 N HA 0.044 4.783 4.740 -0.001 0.000 0.196 82 N C 1.741 177.363 175.510 0.186 0.000 1.183 82 N CA 0.912 54.067 53.050 0.175 0.000 0.849 82 N CB -0.017 38.526 38.487 0.093 0.000 0.992 82 N HN 0.687 nan 8.380 nan 0.000 0.460 83 H N -2.066 117.078 119.070 0.123 0.000 2.553 83 H HA 0.092 4.647 4.556 -0.001 0.000 0.265 83 H C -0.228 175.097 175.328 -0.006 0.000 0.964 83 H CA -0.292 55.769 56.048 0.021 0.000 1.156 83 H CB -0.503 29.222 29.762 -0.062 0.000 1.411 83 H HN 0.026 nan 8.280 nan 0.000 0.558 84 F N 4.192 123.871 119.950 -0.451 0.000 2.471 84 F HA 0.270 4.796 4.527 -0.001 0.000 0.353 84 F C -1.479 174.261 175.800 -0.099 0.000 1.113 84 F CA -1.924 55.902 58.000 -0.290 0.000 1.262 84 F CB 0.561 39.413 39.000 -0.248 0.000 1.146 84 F HN 0.073 nan 8.300 nan 0.000 0.578 85 P HA 0.262 nan 4.420 nan 0.000 0.274 85 P C 0.558 177.923 177.300 0.109 0.000 1.256 85 P CA 0.414 63.569 63.100 0.092 0.000 0.795 85 P CB 1.205 32.945 31.700 0.067 0.000 1.038 86 G N 0.140 108.986 108.800 0.077 0.000 2.900 86 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.223 86 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.223 86 G C 0.331 175.271 174.900 0.067 0.000 1.293 86 G CA 0.443 45.584 45.100 0.068 0.000 0.792 86 G HN 0.710 nan 8.290 nan 0.000 0.527 87 T N 2.796 117.394 114.554 0.073 0.000 2.831 87 T HA 0.449 4.799 4.350 -0.001 0.000 0.291 87 T C 0.106 174.845 174.700 0.064 0.000 0.981 87 T CA 1.367 63.501 62.100 0.057 0.000 1.174 87 T CB 0.701 69.603 68.868 0.056 0.000 0.929 87 T HN 0.478 nan 8.240 nan 0.000 0.532 88 T N 4.157 118.761 114.554 0.083 0.000 2.934 88 T HA 0.406 4.755 4.350 -0.001 0.000 0.328 88 T C -0.106 174.680 174.700 0.143 0.000 1.068 88 T CA -0.695 61.481 62.100 0.127 0.000 1.018 88 T CB 0.783 69.790 68.868 0.233 0.000 1.009 88 T HN 0.470 nan 8.240 nan 0.000 0.471 89 S N 3.038 118.765 115.700 0.045 0.000 2.593 89 S HA 0.683 5.153 4.470 -0.001 0.000 0.297 89 S C 0.017 174.595 174.600 -0.036 0.000 1.112 89 S CA -0.939 57.260 58.200 -0.001 0.000 1.043 89 S CB 1.047 64.190 63.200 -0.095 0.000 1.054 89 S HN 0.480 nan 8.310 nan 0.000 0.516 90 L N 1.375 122.582 121.223 -0.026 0.000 2.387 90 L HA 0.507 4.846 4.340 -0.001 0.000 0.266 90 L C -0.089 176.742 176.870 -0.065 0.000 1.059 90 L CA -1.065 53.754 54.840 -0.035 0.000 0.801 90 L CB 0.665 42.735 42.059 0.017 0.000 1.223 90 L HN 0.477 nan 8.230 nan 0.000 0.456 91 D N 0.449 120.823 120.400 -0.043 0.000 2.358 91 D HA 0.140 4.780 4.640 -0.001 0.000 0.244 91 D C 0.956 177.233 176.300 -0.039 0.000 1.163 91 D CA 0.189 54.178 54.000 -0.019 0.000 0.945 91 D CB 1.607 42.399 40.800 -0.013 0.000 1.152 91 D HN 0.680 nan 8.370 nan 0.000 0.451 92 G N 0.627 109.352 108.800 -0.125 0.000 2.440 92 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 92 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 92 G C 1.390 176.227 174.900 -0.105 0.000 1.154 92 G CA 1.178 45.941 45.100 -0.562 0.000 0.767 92 G HN 0.528 nan 8.290 nan 0.000 0.552 93 A N 0.234 123.053 122.820 -0.003 0.000 1.972 93 A HA -0.015 4.305 4.320 -0.001 0.000 0.219 93 A C 2.532 180.131 177.584 0.025 0.000 1.169 93 A CA 2.445 54.504 52.037 0.037 0.000 0.635 93 A CB -0.807 18.211 19.000 0.029 0.000 0.810 93 A HN 0.322 nan 8.150 nan 0.000 0.446 94 T N -0.079 114.478 114.554 0.004 0.000 2.737 94 T HA -0.099 4.250 4.350 -0.001 0.000 0.265 94 T C 1.833 176.550 174.700 0.028 0.000 1.038 94 T CA 1.422 63.526 62.100 0.007 0.000 1.144 94 T CB -0.329 68.534 68.868 -0.008 0.000 0.866 94 T HN 0.316 nan 8.240 nan 0.000 0.434 95 L N 1.201 122.443 121.223 0.032 0.000 2.027 95 L HA -0.019 4.320 4.340 -0.001 0.000 0.206 95 L C 2.485 179.413 176.870 0.096 0.000 1.074 95 L CA 1.851 56.736 54.840 0.075 0.000 0.745 95 L CB -1.328 40.785 42.059 0.090 0.000 0.898 95 L HN 0.156 nan 8.230 nan 0.000 0.433 96 T N -0.416 114.206 114.554 0.113 0.000 2.684 96 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 96 T C 1.668 176.404 174.700 0.060 0.000 1.036 96 T CA 1.388 63.555 62.100 0.113 0.000 1.148 96 T CB -0.913 68.037 68.868 0.137 0.000 0.863 96 T HN 0.600 nan 8.240 nan 0.000 0.436 97 G N 0.765 109.592 108.800 0.046 0.000 2.422 97 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.218 97 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.218 97 G C 1.696 176.609 174.900 0.021 0.000 1.140 97 G CA 1.349 46.464 45.100 0.025 0.000 0.775 97 G HN 0.452 nan 8.290 nan 0.000 0.545 98 T N 0.837 115.412 114.554 0.034 0.000 2.737 98 T HA -0.095 4.254 4.350 -0.001 0.000 0.265 98 T C 2.555 177.275 174.700 0.033 0.000 1.038 98 T CA 1.179 63.301 62.100 0.036 0.000 1.144 98 T CB -0.263 68.638 68.868 0.055 0.000 0.866 98 T HN 0.058 nan 8.240 nan 0.000 0.434 99 V N 1.633 121.573 119.914 0.044 0.000 2.343 99 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 99 V C 2.672 178.766 176.094 -0.000 0.000 1.051 99 V CA 1.909 64.231 62.300 0.036 0.000 1.036 99 V CB -0.706 31.148 31.823 0.052 0.000 0.654 99 V HN 0.506 nan 8.190 nan 0.000 0.451 100 Q N -0.229 119.566 119.800 -0.009 0.000 2.050 100 Q HA -0.267 4.073 4.340 -0.001 0.000 0.202 100 Q C 1.945 177.911 176.000 -0.056 0.000 0.980 100 Q CA 2.178 57.956 55.803 -0.042 0.000 0.840 100 Q CB -0.146 28.575 28.738 -0.029 0.000 0.898 100 Q HN 0.630 nan 8.270 nan 0.000 0.424 101 D N 0.402 120.783 120.400 -0.032 0.000 2.117 101 D HA -0.137 4.502 4.640 -0.001 0.000 0.197 101 D C 1.919 178.190 176.300 -0.049 0.000 0.987 101 D CA 1.093 55.071 54.000 -0.036 0.000 0.829 101 D CB -0.183 40.608 40.800 -0.016 0.000 0.961 101 D HN 0.376 nan 8.370 nan 0.000 0.460 102 I N 0.624 121.175 120.570 -0.032 0.000 2.226 102 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 102 I C 2.371 178.450 176.117 -0.064 0.000 1.100 102 I CA 0.710 61.993 61.300 -0.028 0.000 1.374 102 I CB -0.107 37.902 38.000 0.014 0.000 1.057 102 I HN -0.045 nan 8.210 nan 0.000 0.413 103 I N 0.292 120.805 120.570 -0.096 0.000 2.286 103 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 103 I C 2.791 178.732 176.117 -0.294 0.000 1.115 103 I CA 1.172 62.342 61.300 -0.216 0.000 1.392 103 I CB -0.421 37.390 38.000 -0.314 0.000 1.065 103 I HN 0.215 nan 8.210 nan 0.000 0.418 104 R N 0.957 121.330 120.500 -0.211 0.000 2.073 104 R HA -0.187 4.152 4.340 -0.001 0.000 0.234 104 R C 2.188 178.396 176.300 -0.154 0.000 1.134 104 R CA 1.483 57.477 56.100 -0.175 0.000 0.952 104 R CB -0.040 30.193 30.300 -0.113 0.000 0.850 104 R HN 0.297 nan 8.270 nan 0.000 0.433 105 E N 0.697 120.799 120.200 -0.164 0.000 2.072 105 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 105 E C 2.143 178.418 176.600 -0.542 0.000 0.985 105 E CA 1.023 57.269 56.400 -0.257 0.000 0.801 105 E CB -0.159 29.426 29.700 -0.192 0.000 0.750 105 E HN 0.420 nan 8.360 nan 0.000 0.452 106 L N 0.453 121.471 121.223 -0.341 0.000 2.083 106 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 106 L C 2.550 179.459 176.870 0.064 0.000 1.083 106 L CA 1.048 55.784 54.840 -0.173 0.000 0.752 106 L CB -0.524 41.635 42.059 0.166 0.000 0.899 106 L HN 0.060 nan 8.230 nan 0.000 0.433 107 A N 0.134 123.007 122.820 0.089 0.000 1.930 107 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 107 A C 2.437 180.083 177.584 0.104 0.000 1.175 107 A CA 1.583 53.730 52.037 0.183 0.000 0.627 107 A CB -0.548 18.463 19.000 0.019 0.000 0.815 107 A HN 0.355 nan 8.150 nan 0.000 0.443 108 R N -0.828 119.682 120.500 0.016 0.000 2.120 108 R HA -0.171 4.169 4.340 -0.001 0.000 0.234 108 R C 1.813 178.232 176.300 0.199 0.000 1.123 108 R CA 1.774 57.916 56.100 0.071 0.000 0.975 108 R CB -0.467 29.857 30.300 0.040 0.000 0.866 108 R HN 0.802 nan 8.270 nan 0.000 0.446 109 H N -1.950 117.203 119.070 0.139 0.000 2.457 109 H HA 0.042 4.597 4.556 -0.001 0.000 0.294 109 H C 1.184 176.583 175.328 0.118 0.000 1.064 109 H CA 0.359 56.510 56.048 0.172 0.000 1.330 109 H CB 0.392 30.328 29.762 0.290 0.000 1.395 109 H HN 0.601 nan 8.280 nan 0.000 0.541 110 G N 0.096 109.030 108.800 0.222 0.000 2.184 110 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.206 110 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.206 110 G C 0.408 175.352 174.900 0.074 0.000 0.995 110 G CA -0.091 45.083 45.100 0.124 0.000 0.651 110 G HN 0.611 nan 8.290 nan 0.000 0.511 111 A N 0.034 122.920 122.820 0.110 0.000 2.445 111 A HA 0.714 5.033 4.320 -0.001 0.000 0.242 111 A C 1.227 178.722 177.584 -0.148 0.000 1.075 111 A CA 0.570 52.599 52.037 -0.013 0.000 0.777 111 A CB 0.301 19.344 19.000 0.072 0.000 1.013 111 A HN 0.330 nan 8.150 nan 0.000 0.493 112 R N 0.360 120.600 120.500 -0.434 0.000 2.519 112 R HA 0.144 4.483 4.340 -0.001 0.000 0.375 112 R C -0.639 175.064 176.300 -0.995 0.000 0.926 112 R CA 0.148 55.789 56.100 -0.765 0.000 1.166 112 R CB 0.511 30.628 30.300 -0.305 0.000 1.626 112 R HN 0.785 nan 8.270 nan 0.000 0.529 113 R N 0.784 120.750 120.500 -0.890 0.000 2.483 113 R HA 0.466 4.805 4.340 -0.001 0.000 0.303 113 R C -1.346 174.511 176.300 -0.738 0.000 0.987 113 R CA -0.747 54.750 56.100 -1.006 0.000 0.881 113 R CB 2.131 31.661 30.300 -1.283 0.000 1.177 113 R HN -0.164 nan 8.270 nan 0.000 0.451 114 L N 2.743 123.720 121.223 -0.409 0.000 2.408 114 L HA 0.555 4.895 4.340 -0.001 0.000 0.268 114 L C -1.424 175.538 176.870 0.154 0.000 0.986 114 L CA -0.751 54.062 54.840 -0.045 0.000 0.820 114 L CB 2.472 44.653 42.059 0.202 0.000 1.303 114 L HN 0.347 nan 8.230 nan 0.000 0.411 115 V N 6.083 126.078 119.914 0.135 0.000 2.378 115 V HA 0.446 4.565 4.120 -0.001 0.000 0.288 115 V C -0.244 175.924 176.094 0.124 0.000 1.016 115 V CA -0.464 61.943 62.300 0.178 0.000 0.840 115 V CB 1.524 33.443 31.823 0.160 0.000 0.994 115 V HN 0.594 nan 8.190 nan 0.000 0.431 116 L N 5.611 126.906 121.223 0.121 0.000 2.262 116 L HA 0.545 4.885 4.340 -0.001 0.000 0.288 116 L C -0.048 176.870 176.870 0.080 0.000 1.035 116 L CA 0.020 54.919 54.840 0.099 0.000 0.820 116 L CB 1.188 43.304 42.059 0.095 0.000 1.204 116 L HN 0.639 nan 8.230 nan 0.000 0.424 117 M N 4.510 124.159 119.600 0.081 0.000 2.055 117 M HA 0.287 4.766 4.480 -0.001 0.000 0.347 117 M C -0.464 175.896 176.300 0.100 0.000 1.123 117 M CA -0.497 54.848 55.300 0.076 0.000 1.035 117 M CB 0.707 33.354 32.600 0.078 0.000 1.484 117 M HN 0.458 nan 8.290 nan 0.000 0.428 118 N N 2.753 121.486 118.700 0.054 0.000 2.529 118 N HA 0.445 5.184 4.740 -0.001 0.000 0.278 118 N C 0.469 176.085 175.510 0.177 0.000 1.146 118 N CA 0.313 53.420 53.050 0.095 0.000 0.980 118 N CB 1.409 39.909 38.487 0.022 0.000 1.124 118 N HN 0.757 nan 8.380 nan 0.000 0.458 119 G N 0.562 109.590 108.800 0.380 0.000 3.342 119 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.252 119 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.252 119 G C -0.661 174.698 174.900 0.765 0.000 1.011 119 G CA -0.028 45.468 45.100 0.660 0.000 0.869 119 G HN 0.690 nan 8.290 nan 0.000 0.514 120 H N -0.510 118.862 119.070 0.504 0.000 2.860 120 H HA 0.369 4.925 4.556 -0.001 0.000 0.312 120 H C 0.693 176.305 175.328 0.473 0.000 0.995 120 H CA -1.388 54.921 56.048 0.435 0.000 1.311 120 H CB 0.578 30.522 29.762 0.302 0.000 1.478 120 H HN -0.001 nan 8.280 nan 0.000 0.508 121 Y N 3.815 124.230 120.300 0.190 0.000 2.096 121 Y HA -0.344 4.206 4.550 -0.001 0.000 0.276 121 Y C 1.540 177.430 175.900 -0.017 0.000 1.209 121 Y CA 2.627 60.813 58.100 0.143 0.000 1.137 121 Y CB 0.129 38.560 38.460 -0.049 0.000 0.956 121 Y HN 0.725 nan 8.280 nan 0.000 0.506 122 E N -0.039 119.979 120.200 -0.302 0.000 2.333 122 E HA -0.174 4.175 4.350 -0.001 0.000 0.198 122 E C 1.715 178.382 176.600 0.112 0.000 1.007 122 E CA 1.086 57.416 56.400 -0.116 0.000 0.845 122 E CB -0.260 29.439 29.700 -0.002 0.000 0.766 122 E HN 0.515 nan 8.360 nan 0.000 0.507 123 N N -0.221 118.550 118.700 0.120 0.000 2.270 123 N HA -0.051 4.689 4.740 -0.001 0.000 0.181 123 N C 1.471 177.072 175.510 0.152 0.000 1.016 123 N CA 0.740 53.959 53.050 0.282 0.000 0.870 123 N CB -0.216 38.448 38.487 0.295 0.000 0.979 123 N HN 0.004 nan 8.380 nan 0.000 0.431 124 S N 1.418 117.106 115.700 -0.020 0.000 2.427 124 S HA -0.219 4.250 4.470 -0.001 0.000 0.261 124 S C 1.860 176.366 174.600 -0.157 0.000 1.091 124 S CA 1.509 59.644 58.200 -0.109 0.000 1.251 124 S CB -0.256 62.807 63.200 -0.227 0.000 1.160 124 S HN 0.292 nan 8.310 nan 0.000 0.436 125 M N -0.142 119.272 119.600 -0.311 0.000 2.279 125 M HA 0.040 4.519 4.480 -0.001 0.000 0.264 125 M C 1.805 177.783 176.300 -0.536 0.000 1.062 125 M CA 1.226 56.249 55.300 -0.461 0.000 1.099 125 M CB -1.503 30.719 32.600 -0.630 0.000 1.394 125 M HN 0.301 nan 8.290 nan 0.000 0.426 126 F N -0.207 119.660 119.950 -0.138 0.000 2.367 126 F HA -0.006 4.521 4.527 -0.001 0.000 0.298 126 F C 2.261 178.033 175.800 -0.047 0.000 1.094 126 F CA 0.564 58.501 58.000 -0.105 0.000 1.409 126 F CB -0.630 38.300 39.000 -0.117 0.000 1.064 126 F HN 0.022 nan 8.300 nan 0.000 0.528 127 I N -0.785 119.837 120.570 0.086 0.000 2.286 127 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 127 I C 2.281 178.403 176.117 0.008 0.000 1.104 127 I CA 0.714 62.052 61.300 0.064 0.000 1.397 127 I CB -0.460 37.575 38.000 0.059 0.000 1.072 127 I HN -0.089 nan 8.210 nan 0.000 0.417 128 V N 0.924 120.811 119.914 -0.046 0.000 2.287 128 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 128 V C 2.532 178.589 176.094 -0.061 0.000 1.053 128 V CA 2.291 64.553 62.300 -0.063 0.000 1.027 128 V CB -0.578 31.181 31.823 -0.107 0.000 0.646 128 V HN 0.442 nan 8.190 nan 0.000 0.447 129 E N 0.687 120.840 120.200 -0.079 0.000 2.106 129 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 129 E C 2.185 178.771 176.600 -0.023 0.000 0.984 129 E CA 1.477 57.843 56.400 -0.057 0.000 0.806 129 E CB -0.731 28.933 29.700 -0.061 0.000 0.750 129 E HN 0.477 nan 8.360 nan 0.000 0.458 130 G N 0.761 109.563 108.800 0.003 0.000 2.418 130 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 130 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 130 G C 1.666 176.550 174.900 -0.028 0.000 1.158 130 G CA 1.033 46.136 45.100 0.004 0.000 0.771 130 G HN 0.328 nan 8.290 nan 0.000 0.545 131 I N 0.668 121.224 120.570 -0.024 0.000 2.179 131 I HA -0.142 4.028 4.170 -0.001 0.000 0.242 131 I C 2.433 178.515 176.117 -0.059 0.000 1.088 131 I CA 1.619 62.898 61.300 -0.035 0.000 1.357 131 I CB -0.270 37.728 38.000 -0.003 0.000 1.051 131 I HN 0.146 nan 8.210 nan 0.000 0.409 132 D N 1.008 121.376 120.400 -0.052 0.000 2.097 132 D HA -0.166 4.474 4.640 -0.001 0.000 0.195 132 D C 2.282 178.531 176.300 -0.086 0.000 0.989 132 D CA 1.315 55.277 54.000 -0.064 0.000 0.827 132 D CB -0.020 40.746 40.800 -0.056 0.000 0.966 132 D HN 0.201 nan 8.370 nan 0.000 0.456 133 L N -0.020 121.159 121.223 -0.073 0.000 2.046 133 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 133 L C 2.593 179.394 176.870 -0.115 0.000 1.077 133 L CA 1.112 55.905 54.840 -0.079 0.000 0.747 133 L CB -0.598 41.435 42.059 -0.044 0.000 0.896 133 L HN 0.096 nan 8.230 nan 0.000 0.432 134 A N 0.251 122.998 122.820 -0.121 0.000 1.873 134 A HA -0.143 4.177 4.320 -0.001 0.000 0.215 134 A C 2.245 179.701 177.584 -0.212 0.000 1.186 134 A CA 1.278 53.214 52.037 -0.169 0.000 0.616 134 A CB -0.688 18.194 19.000 -0.198 0.000 0.823 134 A HN 0.341 nan 8.150 nan 0.000 0.442 135 L N -0.911 120.198 121.223 -0.190 0.000 2.131 135 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 135 L C 2.790 179.532 176.870 -0.213 0.000 1.092 135 L CA 1.609 56.345 54.840 -0.173 0.000 0.759 135 L CB -0.482 41.518 42.059 -0.098 0.000 0.903 135 L HN 0.512 nan 8.230 nan 0.000 0.435 136 R N 0.657 121.005 120.500 -0.254 0.000 2.073 136 R HA -0.195 4.145 4.340 -0.001 0.000 0.234 136 R C 2.070 177.949 176.300 -0.701 0.000 1.134 136 R CA 1.764 57.604 56.100 -0.432 0.000 0.952 136 R CB -0.121 29.972 30.300 -0.345 0.000 0.850 136 R HN 0.394 nan 8.270 nan 0.000 0.433 137 E N 0.513 120.455 120.200 -0.431 0.000 2.077 137 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 137 E C 2.154 178.644 176.600 -0.182 0.000 0.989 137 E CA 1.375 57.609 56.400 -0.275 0.000 0.800 137 E CB -0.104 29.534 29.700 -0.105 0.000 0.746 137 E HN 0.385 nan 8.360 nan 0.000 0.452 138 L N 0.472 121.586 121.223 -0.181 0.000 2.079 138 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 138 L C 2.747 179.576 176.870 -0.068 0.000 1.081 138 L CA 1.170 55.946 54.840 -0.107 0.000 0.752 138 L CB -0.412 41.571 42.059 -0.126 0.000 0.896 138 L HN 0.094 nan 8.230 nan 0.000 0.433 139 R N -0.574 119.843 120.500 -0.138 0.000 2.081 139 R HA -0.212 4.127 4.340 -0.001 0.000 0.235 139 R C 2.385 178.715 176.300 0.050 0.000 1.131 139 R CA 1.675 57.730 56.100 -0.075 0.000 0.960 139 R CB -0.247 29.964 30.300 -0.149 0.000 0.856 139 R HN 0.204 nan 8.270 nan 0.000 0.436 140 Y N -0.267 120.030 120.300 -0.005 0.000 2.333 140 Y HA -0.002 4.547 4.550 -0.001 0.000 0.290 140 Y C 2.119 178.018 175.900 -0.002 0.000 1.144 140 Y CA 0.577 58.675 58.100 -0.004 0.000 1.228 140 Y CB -0.627 37.828 38.460 -0.009 0.000 0.985 140 Y HN 0.216 nan 8.280 nan 0.000 0.542 141 A N -0.781 122.121 122.820 0.137 0.000 2.251 141 A HA 0.422 4.741 4.320 -0.001 0.000 0.209 141 A C 2.008 179.630 177.584 0.064 0.000 1.187 141 A CA 0.813 52.899 52.037 0.081 0.000 0.823 141 A CB -0.829 18.200 19.000 0.048 0.000 0.846 141 A HN 0.557 nan 8.150 nan 0.000 0.486 142 G N -0.942 107.898 108.800 0.067 0.000 2.132 142 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.228 142 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.228 142 G C -0.071 174.858 174.900 0.049 0.000 1.000 142 G CA 0.203 45.336 45.100 0.055 0.000 0.693 142 G HN 0.471 nan 8.290 nan 0.000 0.515 143 I N 0.235 120.832 120.570 0.045 0.000 2.382 143 I HA 0.383 4.553 4.170 -0.001 0.000 0.286 143 I C 0.738 176.888 176.117 0.056 0.000 1.002 143 I CA -0.485 60.849 61.300 0.057 0.000 1.135 143 I CB 1.760 39.801 38.000 0.068 0.000 1.288 143 I HN 0.108 nan 8.210 nan 0.000 0.448 144 Q N 3.504 123.343 119.800 0.065 0.000 2.093 144 Q HA 0.052 4.391 4.340 -0.001 0.000 0.217 144 Q C -0.041 176.009 176.000 0.084 0.000 0.785 144 Q CA -0.054 55.788 55.803 0.064 0.000 1.038 144 Q CB 0.822 29.586 28.738 0.042 0.000 1.190 144 Q HN 0.717 nan 8.270 nan 0.000 0.468 145 D N -0.447 120.013 120.400 0.100 0.000 2.402 145 D HA -0.007 4.632 4.640 -0.001 0.000 0.216 145 D C -0.151 176.212 176.300 0.105 0.000 1.128 145 D CA -0.394 53.657 54.000 0.085 0.000 0.833 145 D CB -0.142 40.690 40.800 0.053 0.000 0.971 145 D HN -0.008 nan 8.370 nan 0.000 0.503 146 F N 2.128 122.093 119.950 0.024 0.000 2.424 146 F HA 0.333 4.859 4.527 -0.001 0.000 0.356 146 F C 0.273 176.109 175.800 0.059 0.000 1.110 146 F CA -0.675 57.342 58.000 0.027 0.000 1.161 146 F CB 0.900 39.905 39.000 0.007 0.000 1.115 146 F HN -0.299 nan 8.300 nan 0.000 0.507 147 K N 5.326 125.750 120.400 0.040 0.000 2.221 147 K HA 0.709 5.029 4.320 -0.001 0.000 0.258 147 K C -1.874 174.913 176.600 0.313 0.000 0.944 147 K CA -0.714 55.710 56.287 0.228 0.000 0.823 147 K CB 1.632 34.310 32.500 0.297 0.000 1.113 147 K HN 0.499 nan 8.250 nan 0.000 0.431 148 V N 3.856 123.971 119.914 0.334 0.000 2.604 148 V HA 0.413 4.532 4.120 -0.001 0.000 0.305 148 V C -0.865 175.366 176.094 0.229 0.000 1.043 148 V CA -0.940 61.558 62.300 0.330 0.000 0.888 148 V CB 1.916 33.907 31.823 0.279 0.000 0.995 148 V HN 0.528 nan 8.190 nan 0.000 0.429 149 V N 4.996 125.058 119.914 0.247 0.000 2.409 149 V HA 0.537 4.656 4.120 -0.001 0.000 0.291 149 V C -0.372 175.795 176.094 0.121 0.000 1.020 149 V CA -0.592 61.782 62.300 0.123 0.000 0.848 149 V CB 1.911 33.782 31.823 0.078 0.000 0.990 149 V HN 0.637 nan 8.190 nan 0.000 0.430 150 V N 8.058 128.016 119.914 0.073 0.000 2.555 150 V HA 0.895 5.015 4.120 -0.001 0.000 0.302 150 V C -0.988 175.126 176.094 0.034 0.000 1.038 150 V CA -0.342 61.991 62.300 0.055 0.000 0.887 150 V CB 1.663 33.506 31.823 0.034 0.000 0.991 150 V HN 0.859 nan 8.190 nan 0.000 0.434 151 L N 3.606 124.843 121.223 0.023 0.000 2.671 151 L HA 0.792 5.132 4.340 -0.001 0.000 0.259 151 L C -0.726 176.072 176.870 -0.119 0.000 1.021 151 L CA -0.481 54.360 54.840 0.001 0.000 0.871 151 L CB 1.797 43.957 42.059 0.168 0.000 1.472 151 L HN 0.384 nan 8.230 nan 0.000 0.410 152 S N 0.139 115.643 115.700 -0.327 0.000 2.474 152 S HA 0.346 4.816 4.470 -0.001 0.000 0.321 152 S C 0.385 174.520 174.600 -0.775 0.000 1.080 152 S CA -0.373 57.313 58.200 -0.856 0.000 1.106 152 S CB 0.624 62.916 63.200 -1.514 0.000 0.984 152 S HN 0.828 nan 8.310 nan 0.000 0.464 153 Y N 2.214 122.254 120.300 -0.433 0.000 2.181 153 Y HA -0.268 4.281 4.550 -0.001 0.000 0.284 153 Y C 1.662 177.611 175.900 0.082 0.000 1.179 153 Y CA 1.808 59.858 58.100 -0.084 0.000 1.179 153 Y CB -0.923 37.554 38.460 0.028 0.000 0.973 153 Y HN 0.833 nan 8.280 nan 0.000 0.519 154 W N 1.106 122.100 121.300 -0.510 0.000 2.465 154 W HA 0.022 4.681 4.660 -0.001 0.000 0.268 154 W C 1.044 177.354 176.519 -0.349 0.000 1.242 154 W CA 0.702 57.759 57.345 -0.480 0.000 1.248 154 W CB -0.889 27.845 29.460 -1.211 0.000 1.118 154 W HN -0.034 nan 8.180 nan 0.000 0.587 155 D N 0.630 120.830 120.400 -0.334 0.000 2.350 155 D HA -0.128 4.511 4.640 -0.001 0.000 0.216 155 D C 1.184 177.437 176.300 -0.079 0.000 0.968 155 D CA 0.970 54.872 54.000 -0.163 0.000 0.894 155 D CB -0.523 40.109 40.800 -0.280 0.000 0.909 155 D HN 0.251 nan 8.370 nan 0.000 0.520 156 F N 0.166 120.142 119.950 0.044 0.000 2.789 156 F HA 0.025 4.552 4.527 -0.001 0.000 0.300 156 F C 1.113 177.022 175.800 0.181 0.000 1.132 156 F CA 0.098 58.161 58.000 0.106 0.000 1.404 156 F CB 0.347 39.407 39.000 0.100 0.000 1.114 156 F HN -0.294 nan 8.300 nan 0.000 0.584 157 V N 1.600 121.761 119.914 0.411 0.000 2.267 157 V HA 0.106 4.225 4.120 -0.001 0.000 0.254 157 V C 0.583 176.880 176.094 0.338 0.000 1.144 157 V CA 0.119 62.673 62.300 0.424 0.000 0.992 157 V CB 0.203 32.431 31.823 0.675 0.000 1.199 157 V HN 0.275 nan 8.190 nan 0.000 0.493 158 K N 0.887 121.409 120.400 0.204 0.000 2.443 158 K HA 0.140 4.460 4.320 -0.001 0.000 0.200 158 K C 0.730 177.378 176.600 0.079 0.000 1.278 158 K CA -0.411 55.957 56.287 0.135 0.000 0.925 158 K CB 0.405 32.960 32.500 0.092 0.000 1.225 158 K HN 0.545 nan 8.250 nan 0.000 0.514 159 D N 3.043 123.492 120.400 0.081 0.000 2.662 159 D HA -0.050 4.589 4.640 -0.001 0.000 0.233 159 D C -1.885 174.438 176.300 0.037 0.000 1.129 159 D CA -0.836 53.198 54.000 0.057 0.000 0.851 159 D CB 1.187 42.026 40.800 0.064 0.000 1.152 159 D HN -0.085 nan 8.370 nan 0.000 0.507 160 P HA -0.137 nan 4.420 nan 0.000 0.216 160 P C 0.938 178.251 177.300 0.022 0.000 1.150 160 P CA 1.692 64.804 63.100 0.020 0.000 0.837 160 P CB 0.148 31.863 31.700 0.025 0.000 0.786 161 A N -0.934 121.902 122.820 0.027 0.000 1.969 161 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 161 A C 2.241 179.842 177.584 0.029 0.000 1.169 161 A CA 1.522 53.575 52.037 0.027 0.000 0.635 161 A CB -1.512 17.503 19.000 0.026 0.000 0.810 161 A HN 0.047 nan 8.150 nan 0.000 0.445 162 V N 0.339 120.274 119.914 0.035 0.000 2.407 162 V HA -0.156 3.963 4.120 -0.001 0.000 0.245 162 V C 2.366 178.483 176.094 0.038 0.000 1.041 162 V CA 1.301 63.627 62.300 0.042 0.000 1.040 162 V CB -0.543 31.321 31.823 0.068 0.000 0.671 162 V HN 0.485 nan 8.190 nan 0.000 0.455 163 I N 0.481 121.058 120.570 0.012 0.000 2.286 163 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 163 I C 2.573 178.732 176.117 0.071 0.000 1.115 163 I CA 1.718 62.999 61.300 -0.032 0.000 1.392 163 I CB -1.164 36.721 38.000 -0.192 0.000 1.065 163 I HN 0.419 nan 8.210 nan 0.000 0.418 164 Q N 1.265 121.095 119.800 0.050 0.000 2.061 164 Q HA -0.223 4.116 4.340 -0.001 0.000 0.204 164 Q C 2.165 178.196 176.000 0.053 0.000 0.984 164 Q CA 1.819 57.660 55.803 0.064 0.000 0.846 164 Q CB -0.273 28.490 28.738 0.041 0.000 0.902 164 Q HN 0.396 nan 8.270 nan 0.000 0.421 165 Q N -0.295 119.521 119.800 0.027 0.000 2.124 165 Q HA -0.067 4.272 4.340 -0.001 0.000 0.202 165 Q C 2.215 178.191 176.000 -0.040 0.000 0.977 165 Q CA 1.274 57.076 55.803 -0.002 0.000 0.850 165 Q CB -0.134 28.600 28.738 -0.006 0.000 0.901 165 Q HN 0.468 nan 8.270 nan 0.000 0.429 166 L N -1.403 119.795 121.223 -0.043 0.000 2.179 166 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 166 L C 0.273 176.860 176.870 -0.472 0.000 1.096 166 L CA 0.746 55.453 54.840 -0.221 0.000 0.779 166 L CB 0.036 42.015 42.059 -0.133 0.000 0.922 166 L HN 0.128 nan 8.230 nan 0.000 0.443 167 Y N -0.938 119.362 120.300 -0.001 0.000 2.511 167 Y HA 0.253 4.803 4.550 -0.001 0.000 0.356 167 Y C -1.617 174.305 175.900 0.037 0.000 1.002 167 Y CA -2.253 55.875 58.100 0.046 0.000 1.127 167 Y CB 0.020 38.554 38.460 0.123 0.000 1.137 167 Y HN -0.093 nan 8.280 nan 0.000 0.652 168 P HA -0.204 nan 4.420 nan 0.000 0.217 168 P C 0.773 178.120 177.300 0.077 0.000 1.148 168 P CA 1.636 64.775 63.100 0.066 0.000 0.828 168 P CB 0.637 32.352 31.700 0.024 0.000 0.783 169 E N -0.290 119.964 120.200 0.091 0.000 2.502 169 E HA 0.228 4.577 4.350 -0.001 0.000 0.194 169 E C 1.071 177.728 176.600 0.096 0.000 1.062 169 E CA 0.443 56.889 56.400 0.077 0.000 0.867 169 E CB -0.148 29.589 29.700 0.063 0.000 0.888 169 E HN 0.314 nan 8.360 nan 0.000 0.510 170 G N 1.467 110.356 108.800 0.149 0.000 2.841 170 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.684 170 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.684 170 G C -1.270 173.742 174.900 0.186 0.000 1.273 170 G CA -0.905 44.276 45.100 0.135 0.000 0.811 170 G HN 0.061 nan 8.290 nan 0.000 0.631 171 F N 3.204 123.096 119.950 -0.097 0.000 2.411 171 F HA 0.666 5.192 4.527 -0.001 0.000 0.350 171 F C 1.229 176.848 175.800 -0.301 0.000 1.114 171 F CA -1.560 56.215 58.000 -0.374 0.000 1.135 171 F CB 1.091 39.794 39.000 -0.496 0.000 1.120 171 F HN 0.348 nan 8.300 nan 0.000 0.495 172 L N 4.997 125.750 121.223 -0.782 0.000 2.607 172 L HA 0.392 4.731 4.340 -0.001 0.000 0.228 172 L C 0.816 177.119 176.870 -0.946 0.000 1.123 172 L CA 0.369 54.821 54.840 -0.647 0.000 0.890 172 L CB -0.770 41.078 42.059 -0.350 0.000 1.103 172 L HN 0.915 nan 8.230 nan 0.000 0.468 173 G N -1.337 106.267 108.800 -1.993 0.000 2.587 173 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.686 173 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.686 173 G C -0.305 174.030 174.900 -0.941 0.000 1.236 173 G CA -0.788 43.407 45.100 -1.507 0.000 0.820 173 G HN -0.130 nan 8.290 nan 0.000 0.645 174 F N 0.296 120.048 119.950 -0.330 0.000 2.502 174 F HA 0.078 4.604 4.527 -0.001 0.000 0.298 174 F C 2.426 178.030 175.800 -0.326 0.000 1.111 174 F CA 1.225 59.082 58.000 -0.238 0.000 1.445 174 F CB -0.007 38.842 39.000 -0.252 0.000 1.081 174 F HN 0.506 nan 8.300 nan 0.000 0.558 175 D N 0.765 121.078 120.400 -0.146 0.000 2.228 175 D HA -0.168 4.471 4.640 -0.001 0.000 0.203 175 D C 1.956 178.185 176.300 -0.117 0.000 0.988 175 D CA 1.484 55.377 54.000 -0.180 0.000 0.864 175 D CB -0.220 40.497 40.800 -0.138 0.000 0.928 175 D HN 0.442 nan 8.370 nan 0.000 0.469 176 I N -2.089 118.429 120.570 -0.087 0.000 3.904 176 I HA 0.166 4.335 4.170 -0.001 0.000 0.333 176 I C 0.146 176.289 176.117 0.043 0.000 1.361 176 I CA -0.114 61.185 61.300 -0.002 0.000 1.116 176 I CB 0.278 38.269 38.000 -0.015 0.000 1.028 176 I HN -0.377 nan 8.210 nan 0.000 0.398 177 E N 2.689 122.900 120.200 0.018 0.000 2.261 177 E HA 0.090 4.439 4.350 -0.001 0.000 0.308 177 E C -0.854 175.792 176.600 0.077 0.000 1.400 177 E CA 0.077 56.529 56.400 0.086 0.000 1.542 177 E CB -0.462 29.311 29.700 0.121 0.000 1.369 177 E HN 0.461 nan 8.360 nan 0.000 0.493 178 H N -0.534 118.541 119.070 0.008 0.000 2.685 178 H HA 0.381 4.936 4.556 -0.001 0.000 0.307 178 H C 0.982 176.347 175.328 0.061 0.000 1.017 178 H CA 0.269 56.308 56.048 -0.016 0.000 1.237 178 H CB 0.638 30.347 29.762 -0.088 0.000 1.409 178 H HN 0.397 nan 8.280 nan 0.000 0.488 179 G N 3.266 111.954 108.800 -0.187 0.000 2.153 179 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.252 179 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.252 179 G C 0.654 175.659 174.900 0.174 0.000 0.994 179 G CA 0.481 45.566 45.100 -0.025 0.000 0.698 179 G HN 1.023 nan 8.290 nan 0.000 0.521 180 G N -1.328 107.572 108.800 0.167 0.000 2.574 180 G HA2 0.540 4.499 3.960 -0.001 0.000 0.248 180 G HA3 0.540 4.499 3.960 -0.001 0.000 0.248 180 G C 1.313 176.339 174.900 0.210 0.000 1.422 180 G CA 0.465 45.668 45.100 0.172 0.000 1.051 180 G HN 0.658 nan 8.290 nan 0.000 0.560 181 V N -0.484 119.554 119.914 0.207 0.000 2.287 181 V HA -0.167 3.953 4.120 -0.001 0.000 0.248 181 V C 2.314 178.535 176.094 0.213 0.000 1.053 181 V CA 2.128 64.515 62.300 0.145 0.000 1.027 181 V CB -0.822 31.024 31.823 0.038 0.000 0.646 181 V HN 0.518 nan 8.190 nan 0.000 0.447 182 F N 1.006 121.093 119.950 0.229 0.000 2.026 182 F HA -0.209 4.317 4.527 -0.001 0.000 0.296 182 F C 2.559 178.504 175.800 0.241 0.000 1.133 182 F CA 2.361 60.525 58.000 0.274 0.000 1.188 182 F CB -0.252 38.992 39.000 0.407 0.000 0.968 182 F HN 0.174 nan 8.300 nan 0.000 0.476 183 E N -1.027 119.491 120.200 0.530 0.000 2.106 183 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 183 E C 2.065 178.798 176.600 0.223 0.000 0.984 183 E CA 1.677 58.313 56.400 0.394 0.000 0.806 183 E CB -0.344 29.574 29.700 0.362 0.000 0.750 183 E HN 0.397 nan 8.360 nan 0.000 0.458 184 T N 0.631 115.311 114.554 0.211 0.000 2.788 184 T HA -0.113 4.236 4.350 -0.001 0.000 0.268 184 T C 2.136 176.896 174.700 0.100 0.000 1.044 184 T CA 1.217 63.421 62.100 0.173 0.000 1.139 184 T CB -0.133 68.881 68.868 0.244 0.000 0.867 184 T HN 0.031 nan 8.240 nan 0.000 0.454 185 S N 1.274 117.008 115.700 0.057 0.000 2.368 185 S HA 0.050 4.520 4.470 -0.001 0.000 0.225 185 S C 2.028 176.617 174.600 -0.019 0.000 1.030 185 S CA 0.799 58.992 58.200 -0.012 0.000 0.999 185 S CB -0.464 62.688 63.200 -0.080 0.000 0.844 185 S HN 0.342 nan 8.310 nan 0.000 0.459 186 L N 0.835 122.050 121.223 -0.013 0.000 2.046 186 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 186 L C 2.563 179.456 176.870 0.038 0.000 1.077 186 L CA 0.964 55.803 54.840 -0.001 0.000 0.747 186 L CB -0.405 41.683 42.059 0.048 0.000 0.896 186 L HN 0.336 nan 8.230 nan 0.000 0.432 187 M N -0.775 118.873 119.600 0.080 0.000 2.175 187 M HA -0.175 4.304 4.480 -0.001 0.000 0.264 187 M C 2.321 178.666 176.300 0.075 0.000 1.063 187 M CA 1.618 56.985 55.300 0.112 0.000 1.119 187 M CB -0.826 31.830 32.600 0.093 0.000 1.377 187 M HN 0.267 nan 8.290 nan 0.000 0.415 188 L N -0.502 120.748 121.223 0.045 0.000 2.131 188 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 188 L C 2.527 179.392 176.870 -0.009 0.000 1.092 188 L CA 1.099 55.953 54.840 0.024 0.000 0.759 188 L CB -0.674 41.395 42.059 0.017 0.000 0.903 188 L HN 0.254 nan 8.230 nan 0.000 0.435 189 A N -0.809 121.994 122.820 -0.028 0.000 2.030 189 A HA 0.065 4.385 4.320 -0.001 0.000 0.215 189 A C 2.088 179.605 177.584 -0.111 0.000 1.164 189 A CA 0.705 52.706 52.037 -0.060 0.000 0.697 189 A CB -0.078 18.886 19.000 -0.061 0.000 0.827 189 A HN 0.342 nan 8.150 nan 0.000 0.457 190 L N -3.174 117.969 121.223 -0.134 0.000 2.362 190 L HA 0.172 4.511 4.340 -0.001 0.000 0.204 190 L C 0.148 176.647 176.870 -0.619 0.000 1.060 190 L CA 0.567 55.193 54.840 -0.358 0.000 0.827 190 L CB 0.192 42.071 42.059 -0.299 0.000 1.027 190 L HN 0.383 nan 8.230 nan 0.000 0.474 191 Y N -0.256 120.032 120.300 -0.019 0.000 2.477 191 Y HA 0.259 4.808 4.550 -0.001 0.000 0.340 191 Y C -1.725 174.166 175.900 -0.016 0.000 0.987 191 Y CA -2.058 56.031 58.100 -0.020 0.000 1.127 191 Y CB 0.041 38.484 38.460 -0.029 0.000 1.139 191 Y HN -0.066 nan 8.280 nan 0.000 0.637 192 P HA -0.207 nan 4.420 nan 0.000 0.217 192 P C 0.553 177.887 177.300 0.057 0.000 1.148 192 P CA 1.666 64.795 63.100 0.048 0.000 0.828 192 P CB 0.563 32.272 31.700 0.014 0.000 0.783 193 D N -0.510 119.931 120.400 0.067 0.000 2.371 193 D HA 0.028 4.667 4.640 -0.001 0.000 0.221 193 D C 1.620 177.949 176.300 0.049 0.000 0.986 193 D CA 0.646 54.678 54.000 0.054 0.000 0.899 193 D CB 0.126 40.957 40.800 0.052 0.000 0.902 193 D HN 0.330 nan 8.370 nan 0.000 0.530 194 L N 0.383 121.643 121.223 0.062 0.000 2.728 194 L HA 0.174 4.513 4.340 -0.001 0.000 0.238 194 L C -0.108 176.768 176.870 0.011 0.000 1.143 194 L CA -0.022 54.830 54.840 0.020 0.000 0.937 194 L CB 0.979 43.032 42.059 -0.010 0.000 1.225 194 L HN -0.268 nan 8.230 nan 0.000 0.507 195 V N -0.814 119.123 119.914 0.039 0.000 2.531 195 V HA 0.363 4.483 4.120 -0.001 0.000 0.301 195 V C -1.027 175.111 176.094 0.073 0.000 1.034 195 V CA -0.660 61.671 62.300 0.052 0.000 0.865 195 V CB 2.338 34.206 31.823 0.075 0.000 0.995 195 V HN 0.011 nan 8.190 nan 0.000 0.424 196 D N 4.141 124.603 120.400 0.103 0.000 2.434 196 D HA 0.246 4.886 4.640 -0.001 0.000 0.275 196 D C 0.858 177.240 176.300 0.135 0.000 1.172 196 D CA -0.424 53.636 54.000 0.099 0.000 0.916 196 D CB 2.010 42.862 40.800 0.085 0.000 1.041 196 D HN 0.336 nan 8.370 nan 0.000 0.501 197 L N 2.088 123.374 121.223 0.105 0.000 2.189 197 L HA -0.186 4.153 4.340 -0.001 0.000 0.214 197 L C 1.813 178.697 176.870 0.024 0.000 1.097 197 L CA 1.715 56.593 54.840 0.062 0.000 0.764 197 L CB -0.182 41.895 42.059 0.030 0.000 0.900 197 L HN 0.277 nan 8.230 nan 0.000 0.436 198 D N -1.279 119.145 120.400 0.040 0.000 2.350 198 D HA -0.219 4.421 4.640 -0.001 0.000 0.216 198 D C 1.723 178.051 176.300 0.047 0.000 0.968 198 D CA 0.803 54.822 54.000 0.031 0.000 0.894 198 D CB -0.312 40.507 40.800 0.032 0.000 0.909 198 D HN 0.406 nan 8.370 nan 0.000 0.520 199 R N 0.342 120.891 120.500 0.082 0.000 2.317 199 R HA 0.192 4.531 4.340 -0.001 0.000 0.208 199 R C 0.319 176.684 176.300 0.108 0.000 0.914 199 R CA -0.225 55.951 56.100 0.127 0.000 1.060 199 R CB 0.703 31.113 30.300 0.183 0.000 1.015 199 R HN 0.015 nan 8.270 nan 0.000 0.498 200 V N 1.998 121.902 119.914 -0.017 0.000 2.673 200 V HA -0.033 4.087 4.120 -0.001 0.000 0.303 200 V C 0.406 176.444 176.094 -0.094 0.000 1.046 200 V CA 0.341 62.534 62.300 -0.179 0.000 1.126 200 V CB 1.433 33.069 31.823 -0.311 0.000 0.934 200 V HN -0.072 nan 8.190 nan 0.000 0.487 201 V N 4.180 124.030 119.914 -0.107 0.000 2.318 201 V HA 0.179 4.299 4.120 -0.001 0.000 0.271 201 V C 0.343 176.370 176.094 -0.111 0.000 1.030 201 V CA -0.441 61.832 62.300 -0.045 0.000 0.844 201 V CB 1.287 33.108 31.823 -0.004 0.000 1.015 201 V HN 0.943 nan 8.190 nan 0.000 0.460 202 D N 4.203 124.539 120.400 -0.107 0.000 2.767 202 D HA 0.078 4.717 4.640 -0.001 0.000 0.231 202 D C 0.560 176.784 176.300 -0.127 0.000 1.105 202 D CA -0.152 53.753 54.000 -0.160 0.000 1.024 202 D CB -0.329 40.412 40.800 -0.098 0.000 1.123 202 D HN 0.801 nan 8.370 nan 0.000 0.470 203 H N -0.862 118.181 119.070 -0.044 0.000 2.508 203 H HA 0.616 5.171 4.556 -0.001 0.000 0.358 203 H C -2.382 172.924 175.328 -0.037 0.000 1.212 203 H CA -2.222 53.803 56.048 -0.037 0.000 1.356 203 H CB -0.478 29.261 29.762 -0.038 0.000 1.525 203 H HN -0.015 nan 8.280 nan 0.000 0.578 204 P HA 0.131 nan 4.420 nan 0.000 0.270 204 P C -2.517 174.870 177.300 0.144 0.000 1.223 204 P CA -1.049 62.095 63.100 0.073 0.000 0.785 204 P CB -0.089 31.631 31.700 0.032 0.000 0.923 205 P HA 0.060 nan 4.420 nan 0.000 0.265 205 P C -0.564 176.725 177.300 -0.018 0.000 1.193 205 P CA 0.297 63.415 63.100 0.030 0.000 0.765 205 P CB 0.203 31.888 31.700 -0.026 0.000 0.823 206 A N 3.135 125.939 122.820 -0.027 0.000 2.511 206 A HA 0.452 4.771 4.320 -0.001 0.000 0.242 206 A C 0.493 177.856 177.584 -0.368 0.000 1.069 206 A CA 0.427 52.319 52.037 -0.242 0.000 0.763 206 A CB -0.488 18.405 19.000 -0.178 0.000 1.001 206 A HN 0.593 nan 8.150 nan 0.000 0.498 207 T N 0.014 114.213 114.554 -0.591 0.000 2.848 207 T HA 0.744 5.093 4.350 -0.001 0.000 0.285 207 T C -0.703 173.582 174.700 -0.691 0.000 0.995 207 T CA -0.471 61.358 62.100 -0.450 0.000 0.970 207 T CB 0.662 69.383 68.868 -0.246 0.000 0.976 207 T HN 0.345 nan 8.240 nan 0.000 0.441 208 F N 1.988 121.866 119.950 -0.120 0.000 2.593 208 F HA 0.716 5.242 4.527 -0.001 0.000 0.320 208 F C -1.887 173.778 175.800 -0.225 0.000 1.060 208 F CA -2.088 55.807 58.000 -0.176 0.000 0.940 208 F CB 1.352 40.244 39.000 -0.180 0.000 1.268 208 F HN 0.499 nan 8.300 nan 0.000 0.475 209 P HA 0.213 nan 4.420 nan 0.000 0.276 209 P C -2.499 174.612 177.300 -0.315 0.000 1.261 209 P CA -1.456 61.446 63.100 -0.330 0.000 0.800 209 P CB 0.398 31.665 31.700 -0.721 0.000 1.066 210 P HA 0.050 nan 4.420 nan 0.000 0.261 210 P C -0.881 176.478 177.300 0.098 0.000 1.650 210 P CA 0.399 63.496 63.100 -0.005 0.000 0.846 210 P CB -0.928 30.811 31.700 0.064 0.000 1.758 211 Y N -3.248 117.065 120.300 0.021 0.000 2.725 211 Y HA 0.771 5.321 4.550 -0.001 0.000 0.333 211 Y C -1.503 174.382 175.900 -0.026 0.000 1.242 211 Y CA -1.676 56.430 58.100 0.010 0.000 1.059 211 Y CB 0.305 38.775 38.460 0.016 0.000 1.306 211 Y HN -0.318 nan 8.280 nan 0.000 0.454 212 D N 0.175 120.715 120.400 0.233 0.000 2.457 212 D HA 0.697 5.336 4.640 -0.001 0.000 0.240 212 D C -1.563 174.746 176.300 0.015 0.000 1.041 212 D CA -0.417 53.589 54.000 0.010 0.000 0.861 212 D CB 2.661 43.470 40.800 0.016 0.000 1.394 212 D HN 0.576 nan 8.370 nan 0.000 0.473 213 V N 3.058 122.810 119.914 -0.270 0.000 2.588 213 V HA 0.574 4.694 4.120 -0.001 0.000 0.304 213 V C -0.875 174.884 176.094 -0.559 0.000 1.042 213 V CA -0.658 61.514 62.300 -0.214 0.000 0.877 213 V CB 1.363 33.164 31.823 -0.035 0.000 0.996 213 V HN 0.400 nan 8.190 nan 0.000 0.425 214 F N 2.959 122.934 119.950 0.041 0.000 2.556 214 F HA 0.693 5.219 4.527 -0.001 0.000 0.314 214 F C -1.863 173.947 175.800 0.015 0.000 1.106 214 F CA -2.073 55.942 58.000 0.025 0.000 0.911 214 F CB 1.167 40.188 39.000 0.034 0.000 1.190 214 F HN 0.350 nan 8.300 nan 0.000 0.448 215 P HA 0.134 nan 4.420 nan 0.000 0.267 215 P C -0.663 176.650 177.300 0.022 0.000 1.200 215 P CA -0.407 62.781 63.100 0.148 0.000 0.772 215 P CB 0.673 32.418 31.700 0.074 0.000 0.855 216 V N 2.257 122.171 119.914 0.001 0.000 2.617 216 V HA -0.049 4.070 4.120 -0.001 0.000 0.304 216 V C 0.066 176.029 176.094 -0.219 0.000 1.040 216 V CA 0.237 62.441 62.300 -0.160 0.000 1.149 216 V CB 0.206 31.974 31.823 -0.093 0.000 0.914 216 V HN 0.563 nan 8.190 nan 0.000 0.487 217 D N 7.989 128.262 120.400 -0.212 0.000 2.396 217 D HA 0.398 5.037 4.640 -0.001 0.000 0.225 217 D C -1.578 174.573 176.300 -0.248 0.000 1.121 217 D CA -2.246 51.642 54.000 -0.187 0.000 0.853 217 D CB 1.842 42.586 40.800 -0.093 0.000 1.043 217 D HN 0.336 nan 8.370 nan 0.000 0.500 218 P HA -0.185 nan 4.420 nan 0.000 0.217 218 P C 1.014 178.264 177.300 -0.083 0.000 1.151 218 P CA 1.563 64.453 63.100 -0.350 0.000 0.849 218 P CB 0.207 31.748 31.700 -0.266 0.000 0.787 219 A N -0.259 122.519 122.820 -0.070 0.000 2.076 219 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 219 A C 2.001 179.581 177.584 -0.005 0.000 1.160 219 A CA 1.285 53.306 52.037 -0.027 0.000 0.653 219 A CB -0.900 18.082 19.000 -0.030 0.000 0.801 219 A HN 0.191 nan 8.150 nan 0.000 0.455 220 R N -0.676 119.834 120.500 0.016 0.000 2.310 220 R HA 0.071 4.411 4.340 -0.001 0.000 0.202 220 R C -0.366 176.027 176.300 0.156 0.000 0.933 220 R CA 0.459 56.602 56.100 0.072 0.000 1.054 220 R CB -0.035 30.340 30.300 0.125 0.000 0.985 220 R HN 0.300 nan 8.270 nan 0.000 0.489 221 T N 2.223 116.873 114.554 0.160 0.000 2.823 221 T HA 0.307 4.656 4.350 -0.001 0.000 0.279 221 T C -2.521 172.251 174.700 0.120 0.000 0.998 221 T CA -1.700 60.540 62.100 0.235 0.000 0.994 221 T CB 2.215 71.338 68.868 0.425 0.000 0.960 221 T HN -0.183 nan 8.240 nan 0.000 0.448 222 P HA 0.100 nan 4.420 nan 0.000 0.264 222 P C 0.621 177.920 177.300 -0.002 0.000 1.183 222 P CA -0.014 62.973 63.100 -0.188 0.000 0.763 222 P CB 0.380 31.715 31.700 -0.608 0.000 0.807 223 A N 7.550 130.369 122.820 -0.003 0.000 1.915 223 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 223 A C -0.138 177.570 177.584 0.207 0.000 1.198 223 A CA 2.004 54.106 52.037 0.109 0.000 0.647 223 A CB -2.483 16.564 19.000 0.078 0.000 0.825 223 A HN 0.556 nan 8.150 nan 0.000 0.456 224 P HA 0.018 nan 4.420 nan 0.000 0.226 224 P C 1.118 178.469 177.300 0.085 0.000 1.153 224 P CA 1.798 64.849 63.100 -0.083 0.000 0.777 224 P CB -0.173 31.273 31.700 -0.424 0.000 0.794 225 G N -0.762 108.099 108.800 0.102 0.000 2.218 225 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.216 225 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.216 225 G C 0.359 175.241 174.900 -0.030 0.000 0.994 225 G CA 0.215 45.209 45.100 -0.177 0.000 0.637 225 G HN 0.604 nan 8.290 nan 0.000 0.505 226 T N -0.210 114.393 114.554 0.082 0.000 2.910 226 T HA 0.679 5.029 4.350 -0.001 0.000 0.293 226 T C 1.430 176.284 174.700 0.256 0.000 1.015 226 T CA -0.274 61.936 62.100 0.185 0.000 1.094 226 T CB 1.839 70.865 68.868 0.264 0.000 0.968 226 T HN 0.230 nan 8.240 nan 0.000 0.521 227 L N 1.125 122.499 121.223 0.252 0.000 2.585 227 L HA 0.243 4.583 4.340 -0.001 0.000 0.226 227 L C 0.979 178.002 176.870 0.254 0.000 1.113 227 L CA -0.122 54.861 54.840 0.238 0.000 0.876 227 L CB -0.165 42.018 42.059 0.206 0.000 1.072 227 L HN 0.978 nan 8.230 nan 0.000 0.468 228 S N -2.584 113.251 115.700 0.225 0.000 2.567 228 S HA 0.285 4.754 4.470 -0.001 0.000 0.270 228 S C -0.686 173.822 174.600 -0.153 0.000 1.152 228 S CA -0.722 57.508 58.200 0.051 0.000 0.835 228 S CB 1.833 65.070 63.200 0.061 0.000 1.115 228 S HN -0.072 nan 8.310 nan 0.000 0.459 229 S N 0.323 115.847 115.700 -0.294 0.000 2.523 229 S HA 0.574 5.043 4.470 -0.001 0.000 0.275 229 S C 0.837 175.347 174.600 -0.149 0.000 1.281 229 S CA -0.106 57.905 58.200 -0.315 0.000 1.050 229 S CB 0.511 63.518 63.200 -0.322 0.000 0.937 229 S HN 1.526 nan 8.310 nan 0.000 0.492 230 A N 4.763 127.474 122.820 -0.183 0.000 2.415 230 A HA 0.242 4.562 4.320 -0.001 0.000 0.248 230 A C 1.763 179.266 177.584 -0.135 0.000 1.299 230 A CA -0.103 51.865 52.037 -0.115 0.000 0.899 230 A CB -0.336 18.601 19.000 -0.104 0.000 0.997 230 A HN 0.948 nan 8.150 nan 0.000 0.506 231 K N 0.541 120.854 120.400 -0.145 0.000 2.113 231 K HA -0.180 4.140 4.320 -0.001 0.000 0.208 231 K C 1.592 178.146 176.600 -0.076 0.000 1.047 231 K CA 1.976 58.196 56.287 -0.112 0.000 0.928 231 K CB -0.170 32.270 32.500 -0.101 0.000 0.716 231 K HN 0.548 nan 8.250 nan 0.000 0.446 232 T N -1.920 112.592 114.554 -0.070 0.000 3.169 232 T HA 0.350 4.700 4.350 -0.001 0.000 0.250 232 T C 0.468 175.121 174.700 -0.078 0.000 1.111 232 T CA -0.075 61.984 62.100 -0.067 0.000 1.010 232 T CB 0.181 69.008 68.868 -0.069 0.000 0.984 232 T HN 0.245 nan 8.240 nan 0.000 0.537 233 A N 1.755 124.538 122.820 -0.063 0.000 2.406 233 A HA 0.636 4.956 4.320 -0.001 0.000 0.243 233 A C 0.616 178.173 177.584 -0.044 0.000 1.082 233 A CA -0.185 51.822 52.037 -0.051 0.000 0.786 233 A CB 0.167 19.163 19.000 -0.005 0.000 1.029 233 A HN 1.035 nan 8.150 nan 0.000 0.495 234 S N -0.166 115.506 115.700 -0.047 0.000 2.567 234 S HA 0.450 4.920 4.470 -0.001 0.000 0.270 234 S C 0.439 175.015 174.600 -0.040 0.000 1.152 234 S CA -0.219 57.957 58.200 -0.039 0.000 0.835 234 S CB 1.151 64.323 63.200 -0.047 0.000 1.115 234 S HN 1.080 nan 8.310 nan 0.000 0.459 235 R N 0.596 121.077 120.500 -0.032 0.000 2.148 235 R HA 0.026 4.365 4.340 -0.001 0.000 0.227 235 R C 0.994 177.267 176.300 -0.045 0.000 1.103 235 R CA 1.679 57.758 56.100 -0.035 0.000 0.983 235 R CB -0.607 29.675 30.300 -0.030 0.000 0.874 235 R HN 0.630 nan 8.270 nan 0.000 0.451 236 E N 1.328 121.502 120.200 -0.044 0.000 2.072 236 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 236 E C 1.728 178.294 176.600 -0.057 0.000 0.985 236 E CA 1.421 57.794 56.400 -0.045 0.000 0.801 236 E CB 0.034 29.710 29.700 -0.039 0.000 0.750 236 E HN 0.390 nan 8.360 nan 0.000 0.452 237 K N -0.242 120.115 120.400 -0.072 0.000 2.097 237 K HA -0.040 4.280 4.320 -0.001 0.000 0.205 237 K C 2.186 178.719 176.600 -0.112 0.000 1.050 237 K CA 1.112 57.340 56.287 -0.098 0.000 0.938 237 K CB -0.257 32.165 32.500 -0.129 0.000 0.718 237 K HN 0.217 nan 8.250 nan 0.000 0.442 238 G N 1.590 110.332 108.800 -0.097 0.000 2.408 238 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 238 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 238 G C 1.163 176.013 174.900 -0.083 0.000 1.150 238 G CA 0.527 45.565 45.100 -0.102 0.000 0.776 238 G HN 0.321 nan 8.290 nan 0.000 0.542 239 E N -0.254 119.907 120.200 -0.064 0.000 2.106 239 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 239 E C 2.349 178.924 176.600 -0.040 0.000 0.984 239 E CA 0.598 56.968 56.400 -0.050 0.000 0.806 239 E CB -0.131 29.543 29.700 -0.042 0.000 0.750 239 E HN 0.364 nan 8.360 nan 0.000 0.458 240 L N 1.258 122.455 121.223 -0.043 0.000 2.027 240 L HA -0.135 4.204 4.340 -0.001 0.000 0.206 240 L C 2.059 178.920 176.870 -0.014 0.000 1.074 240 L CA 1.544 56.369 54.840 -0.025 0.000 0.745 240 L CB -0.289 41.753 42.059 -0.028 0.000 0.898 240 L HN 0.078 nan 8.230 nan 0.000 0.433 241 I N -1.002 119.534 120.570 -0.056 0.000 2.208 241 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 241 I C 2.396 178.522 176.117 0.015 0.000 1.097 241 I CA 1.228 62.495 61.300 -0.055 0.000 1.363 241 I CB -0.416 37.402 38.000 -0.305 0.000 1.051 241 I HN 0.345 nan 8.210 nan 0.000 0.413 242 L N 1.080 122.291 121.223 -0.019 0.000 2.017 242 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 242 L C 2.464 179.338 176.870 0.007 0.000 1.073 242 L CA 2.002 56.838 54.840 -0.007 0.000 0.745 242 L CB -0.677 41.359 42.059 -0.037 0.000 0.894 242 L HN 0.143 nan 8.230 nan 0.000 0.432 243 E N -0.805 119.397 120.200 0.003 0.000 2.110 243 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 243 E C 2.058 178.678 176.600 0.033 0.000 0.988 243 E CA 1.595 58.000 56.400 0.008 0.000 0.804 243 E CB -0.369 29.332 29.700 0.003 0.000 0.745 243 E HN 0.365 nan 8.360 nan 0.000 0.458 244 V N -0.343 119.608 119.914 0.063 0.000 2.358 244 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 244 V C 2.537 178.710 176.094 0.132 0.000 1.047 244 V CA 1.742 64.106 62.300 0.108 0.000 1.035 244 V CB -0.528 31.382 31.823 0.146 0.000 0.658 244 V HN 0.428 nan 8.190 nan 0.000 0.452 245 C N -0.665 118.718 119.300 0.137 0.000 2.453 245 C HA -0.078 4.381 4.460 -0.001 0.000 0.277 245 C C 2.761 177.716 174.990 -0.060 0.000 1.262 245 C CA 0.722 59.803 59.018 0.106 0.000 1.718 245 C CB -0.747 27.117 27.740 0.207 0.000 2.031 245 C HN 0.428 nan 8.230 nan 0.000 0.480 246 V N 1.138 121.031 119.914 -0.035 0.000 2.287 246 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 246 V C 2.687 178.738 176.094 -0.072 0.000 1.053 246 V CA 2.183 64.441 62.300 -0.070 0.000 1.027 246 V CB -0.854 30.941 31.823 -0.047 0.000 0.646 246 V HN 0.600 nan 8.190 nan 0.000 0.447 247 Q N 0.583 120.366 119.800 -0.028 0.000 2.046 247 Q HA -0.142 4.197 4.340 -0.001 0.000 0.200 247 Q C 2.276 178.273 176.000 -0.004 0.000 0.975 247 Q CA 2.299 58.097 55.803 -0.008 0.000 0.836 247 Q CB -0.633 28.117 28.738 0.021 0.000 0.896 247 Q HN 0.585 nan 8.270 nan 0.000 0.428 248 G N 1.300 110.114 108.800 0.023 0.000 2.421 248 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.216 248 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.216 248 G C 1.606 176.425 174.900 -0.134 0.000 1.171 248 G CA 0.973 46.145 45.100 0.120 0.000 0.775 248 G HN 0.385 nan 8.290 nan 0.000 0.543 249 I N 1.317 121.559 120.570 -0.548 0.000 2.252 249 I HA -0.098 4.071 4.170 -0.001 0.000 0.245 249 I C 3.293 179.279 176.117 -0.219 0.000 1.102 249 I CA 0.851 61.766 61.300 -0.641 0.000 1.385 249 I CB -0.234 37.392 38.000 -0.624 0.000 1.064 249 I HN 0.230 nan 8.210 nan 0.000 0.414 250 A N 0.777 123.513 122.820 -0.139 0.000 1.883 250 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 250 A C 1.953 179.524 177.584 -0.022 0.000 1.186 250 A CA 2.287 54.287 52.037 -0.061 0.000 0.624 250 A CB -0.675 18.297 19.000 -0.047 0.000 0.822 250 A HN 0.352 nan 8.150 nan 0.000 0.444 251 D N -0.058 120.338 120.400 -0.006 0.000 2.144 251 D HA -0.024 4.615 4.640 -0.001 0.000 0.199 251 D C 2.210 178.531 176.300 0.035 0.000 0.984 251 D CA 1.435 55.449 54.000 0.024 0.000 0.834 251 D CB -0.462 40.366 40.800 0.046 0.000 0.955 251 D HN 0.440 nan 8.370 nan 0.000 0.465 252 A N 0.789 123.644 122.820 0.058 0.000 1.902 252 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 252 A C 2.360 179.944 177.584 0.001 0.000 1.181 252 A CA 0.900 52.983 52.037 0.076 0.000 0.623 252 A CB -0.684 18.437 19.000 0.201 0.000 0.818 252 A HN 0.196 nan 8.150 nan 0.000 0.443 253 I N -0.968 119.608 120.570 0.009 0.000 2.315 253 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 253 I C 2.706 178.854 176.117 0.052 0.000 1.117 253 I CA 1.223 62.552 61.300 0.049 0.000 1.404 253 I CB -0.386 37.685 38.000 0.119 0.000 1.071 253 I HN 0.302 nan 8.210 nan 0.000 0.419 254 R N 0.480 121.000 120.500 0.034 0.000 2.120 254 R HA -0.220 4.120 4.340 -0.001 0.000 0.234 254 R C 2.181 178.487 176.300 0.009 0.000 1.123 254 R CA 1.525 57.645 56.100 0.032 0.000 0.975 254 R CB -0.244 30.067 30.300 0.019 0.000 0.866 254 R HN 0.331 nan 8.270 nan 0.000 0.446 255 E N 0.989 121.179 120.200 -0.017 0.000 2.028 255 E HA -0.155 4.194 4.350 -0.001 0.000 0.190 255 E C 1.688 178.232 176.600 -0.093 0.000 0.984 255 E CA 1.268 57.645 56.400 -0.039 0.000 0.800 255 E CB 0.126 29.806 29.700 -0.032 0.000 0.758 255 E HN 0.119 nan 8.360 nan 0.000 0.448 256 E N -0.598 119.484 120.200 -0.197 0.000 2.152 256 E HA -0.063 4.286 4.350 -0.001 0.000 0.192 256 E C 0.036 176.358 176.600 -0.463 0.000 0.983 256 E CA 0.614 56.765 56.400 -0.415 0.000 0.818 256 E CB 0.032 29.312 29.700 -0.700 0.000 0.758 256 E HN 0.263 nan 8.360 nan 0.000 0.467 257 F N 1.700 121.639 119.950 -0.019 0.000 2.530 257 F HA 0.284 4.811 4.527 -0.001 0.000 0.318 257 F C -2.113 173.669 175.800 -0.030 0.000 1.356 257 F CA -3.297 54.683 58.000 -0.033 0.000 1.135 257 F CB 0.581 39.554 39.000 -0.045 0.000 1.315 257 F HN -0.200 nan 8.300 nan 0.000 0.549 258 P HA 0.143 nan 4.420 nan 0.000 0.271 258 P C -2.082 175.251 177.300 0.054 0.000 1.218 258 P CA -0.793 62.345 63.100 0.063 0.000 0.780 258 P CB 0.512 32.231 31.700 0.031 0.000 0.901 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.107 63.100 0.011 0.000 0.800 259 P CB 0.000 31.701 31.700 0.002 0.000 0.726