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 1vok_1_B DATA FIRST_RESID 12 DATA SEQUENCE VDLSKHPSGI VPTLQNIVST VNLDCKLDLK AIALQARNAE YNPKRFAAVI DATA SEQUENCE MRIREPKTTA LIFASGKMVC TGAKSEDFSK MAARKYARIV QKLGFPAKFK DATA SEQUENCE DFKIQNIVGS CDVKFPIRLE GLAYSHAAFS SYEPELFPGL IYRMKVPKIV DATA SEQUENCE LLIFVSGKIV ITGAKMRDET YKAFENIYPV LSEFRKIQ 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.126 176.094 0.053 0.000 1.182 12 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 12 V CB 0.000 31.709 31.823 -0.191 0.000 1.184 13 D N 0.669 121.097 120.400 0.047 0.000 5.686 13 D HA -0.131 4.509 4.640 0.000 0.000 0.230 13 D C 0.181 176.524 176.300 0.072 0.000 1.687 13 D CA 0.461 54.496 54.000 0.059 0.000 1.416 13 D CB -0.642 40.187 40.800 0.049 0.000 0.574 13 D HN 0.301 nan 8.370 nan 0.000 0.304 14 L N 2.787 124.030 121.223 0.032 0.000 2.610 14 L HA 0.037 4.377 4.340 0.000 0.000 0.232 14 L C 2.189 179.060 176.870 0.002 0.000 1.149 14 L CA 0.992 55.847 54.840 0.025 0.000 0.872 14 L CB -0.315 41.755 42.059 0.018 0.000 0.992 14 L HN 0.437 nan 8.230 nan 0.000 0.447 15 S N -0.465 115.223 115.700 -0.019 0.000 2.497 15 S HA -0.031 4.439 4.470 0.000 0.000 0.218 15 S C 1.823 176.374 174.600 -0.082 0.000 1.023 15 S CA 0.163 58.344 58.200 -0.033 0.000 0.913 15 S CB 0.405 63.593 63.200 -0.020 0.000 0.800 15 S HN 0.293 nan 8.310 nan 0.000 0.505 16 K N 0.360 120.665 120.400 -0.157 0.000 2.202 16 K HA 0.133 4.454 4.320 0.000 0.000 0.201 16 K C 0.110 176.365 176.600 -0.576 0.000 1.051 16 K CA 0.682 56.749 56.287 -0.366 0.000 0.977 16 K CB 0.160 32.371 32.500 -0.481 0.000 0.792 16 K HN 0.391 nan 8.250 nan 0.000 0.469 17 H N -0.224 118.807 119.070 -0.066 0.000 2.348 17 H HA 0.208 4.765 4.556 0.000 0.000 0.232 17 H C -2.321 172.982 175.328 -0.041 0.000 1.419 17 H CA -1.978 54.029 56.048 -0.068 0.000 1.416 17 H CB 1.336 31.012 29.762 -0.143 0.000 1.510 17 H HN 0.091 nan 8.280 nan 0.000 0.507 18 P HA -0.206 nan 4.420 nan 0.000 0.217 18 P C 1.885 179.204 177.300 0.031 0.000 1.148 18 P CA 1.711 64.834 63.100 0.038 0.000 0.834 18 P CB 0.306 32.028 31.700 0.037 0.000 0.783 19 S N -1.878 113.822 115.700 0.001 0.000 2.447 19 S HA 0.032 4.502 4.470 0.000 0.000 0.233 19 S C 1.839 176.354 174.600 -0.142 0.000 1.006 19 S CA 0.959 59.056 58.200 -0.172 0.000 0.957 19 S CB -1.534 61.393 63.200 -0.455 0.000 0.773 19 S HN 0.306 nan 8.310 nan 0.000 0.507 20 G N 0.701 109.473 108.800 -0.046 0.000 2.162 20 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 20 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 20 G C -0.034 174.794 174.900 -0.120 0.000 0.976 20 G CA 0.432 45.498 45.100 -0.056 0.000 0.655 20 G HN 0.614 nan 8.290 nan 0.000 0.533 21 I N 0.147 120.627 120.570 -0.150 0.000 2.530 21 I HA 0.587 4.757 4.170 0.000 0.000 0.297 21 I C -0.052 175.845 176.117 -0.366 0.000 1.011 21 I CA -1.315 59.852 61.300 -0.222 0.000 1.107 21 I CB 2.309 40.202 38.000 -0.178 0.000 1.285 21 I HN -0.127 nan 8.210 nan 0.000 0.436 22 V N 6.539 126.170 119.914 -0.472 0.000 2.444 22 V HA 0.366 4.486 4.120 0.000 0.000 0.294 22 V C -2.242 173.589 176.094 -0.438 0.000 1.022 22 V CA -1.681 60.240 62.300 -0.631 0.000 0.850 22 V CB 1.612 32.962 31.823 -0.789 0.000 0.992 22 V HN 0.581 nan 8.190 nan 0.000 0.426 23 P HA 0.214 nan 4.420 nan 0.000 0.269 23 P C -0.280 176.989 177.300 -0.051 0.000 1.209 23 P CA 0.037 62.996 63.100 -0.236 0.000 0.776 23 P CB 0.372 32.016 31.700 -0.093 0.000 0.876 24 T N 3.639 118.146 114.554 -0.079 0.000 2.744 24 T HA 0.314 4.665 4.350 0.000 0.000 0.291 24 T C 0.188 174.877 174.700 -0.017 0.000 0.957 24 T CA -0.456 61.620 62.100 -0.041 0.000 1.002 24 T CB -0.013 68.817 68.868 -0.063 0.000 0.919 24 T HN 0.167 nan 8.240 nan 0.000 0.468 25 L N 4.096 125.317 121.223 -0.002 0.000 2.418 25 L HA 0.189 4.529 4.340 0.000 0.000 0.274 25 L C 1.476 178.335 176.870 -0.018 0.000 1.135 25 L CA -0.378 54.452 54.840 -0.015 0.000 0.870 25 L CB 0.571 42.617 42.059 -0.022 0.000 1.154 25 L HN 0.615 nan 8.230 nan 0.000 0.462 26 Q N 1.848 121.640 119.800 -0.013 0.000 2.373 26 Q HA 0.148 4.488 4.340 0.000 0.000 0.210 26 Q C 0.036 176.036 176.000 0.001 0.000 0.913 26 Q CA 0.452 56.249 55.803 -0.009 0.000 0.911 26 Q CB 0.502 29.237 28.738 -0.005 0.000 1.040 26 Q HN 0.685 nan 8.270 nan 0.000 0.521 27 N N -0.507 118.197 118.700 0.007 0.000 2.745 27 N HA 0.305 5.046 4.740 0.000 0.000 0.256 27 N C -1.982 173.542 175.510 0.024 0.000 1.268 27 N CA -0.364 52.698 53.050 0.020 0.000 0.887 27 N CB 1.344 39.842 38.487 0.020 0.000 1.575 27 N HN -0.208 nan 8.380 nan 0.000 0.496 28 I N 1.839 122.435 120.570 0.043 0.000 2.582 28 I HA 0.451 4.622 4.170 0.000 0.000 0.292 28 I C -0.716 175.436 176.117 0.058 0.000 1.066 28 I CA -0.796 60.533 61.300 0.049 0.000 1.053 28 I CB 1.639 39.686 38.000 0.079 0.000 1.241 28 I HN 0.259 nan 8.210 nan 0.000 0.421 29 V N 4.867 124.801 119.914 0.033 0.000 2.448 29 V HA 0.628 4.748 4.120 0.000 0.000 0.295 29 V C 0.133 176.223 176.094 -0.006 0.000 1.025 29 V CA -0.363 61.954 62.300 0.027 0.000 0.859 29 V CB 1.896 33.727 31.823 0.013 0.000 0.988 29 V HN 0.954 nan 8.190 nan 0.000 0.431 30 S N 2.767 118.465 115.700 -0.003 0.000 2.634 30 S HA 0.940 5.411 4.470 0.000 0.000 0.296 30 S C -0.409 174.101 174.600 -0.151 0.000 1.104 30 S CA -0.664 57.449 58.200 -0.146 0.000 0.920 30 S CB 2.381 65.510 63.200 -0.119 0.000 1.111 30 S HN 0.829 nan 8.310 nan 0.000 0.493 31 T N -1.885 112.474 114.554 -0.325 0.000 2.901 31 T HA 0.848 5.199 4.350 0.000 0.000 0.293 31 T C -0.858 173.677 174.700 -0.276 0.000 1.084 31 T CA -0.835 61.146 62.100 -0.198 0.000 1.008 31 T CB 1.396 70.174 68.868 -0.150 0.000 1.170 31 T HN 1.363 nan 8.240 nan 0.000 0.509 32 V N 0.449 120.276 119.914 -0.145 0.000 3.147 32 V HA 0.584 4.704 4.120 0.000 0.000 0.299 32 V C -1.688 174.341 176.094 -0.110 0.000 1.302 32 V CA -1.027 61.155 62.300 -0.196 0.000 1.015 32 V CB 2.260 33.883 31.823 -0.333 0.000 1.086 32 V HN 1.148 nan 8.190 nan 0.000 0.437 33 N N 4.407 123.041 118.700 -0.110 0.000 2.444 33 N HA 0.396 5.136 4.740 0.000 0.000 0.262 33 N C 0.654 176.158 175.510 -0.011 0.000 0.974 33 N CA -0.640 52.383 53.050 -0.045 0.000 0.933 33 N CB 1.357 39.819 38.487 -0.042 0.000 1.137 33 N HN 0.738 nan 8.380 nan 0.000 0.498 34 L N 1.997 123.233 121.223 0.021 0.000 2.549 34 L HA -0.017 4.323 4.340 0.000 0.000 0.229 34 L C 0.344 177.248 176.870 0.057 0.000 1.158 34 L CA 0.345 55.219 54.840 0.057 0.000 0.842 34 L CB -0.478 41.615 42.059 0.056 0.000 0.952 34 L HN 0.725 nan 8.230 nan 0.000 0.452 35 D N 0.217 120.638 120.400 0.035 0.000 2.746 35 D HA -0.184 4.456 4.640 0.000 0.000 0.236 35 D C -0.616 175.709 176.300 0.042 0.000 1.129 35 D CA 0.855 54.876 54.000 0.035 0.000 0.691 35 D CB -1.004 39.822 40.800 0.043 0.000 1.077 35 D HN 0.523 nan 8.370 nan 0.000 0.432 36 C N -1.523 117.801 119.300 0.041 0.000 3.276 36 C HA 0.637 5.097 4.460 0.000 0.000 0.394 36 C C -0.088 174.928 174.990 0.043 0.000 1.065 36 C CA -1.565 57.484 59.018 0.051 0.000 1.159 36 C CB 0.894 28.683 27.740 0.081 0.000 1.527 36 C HN 0.215 nan 8.230 nan 0.000 0.571 37 K N 1.125 121.551 120.400 0.043 0.000 2.286 37 K HA 0.767 5.087 4.320 0.000 0.000 0.256 37 K C -0.715 175.904 176.600 0.032 0.000 0.999 37 K CA 0.107 56.412 56.287 0.029 0.000 0.908 37 K CB 0.164 32.683 32.500 0.032 0.000 0.981 37 K HN 0.733 nan 8.250 nan 0.000 0.500 38 L N 1.371 122.578 121.223 -0.026 0.000 2.445 38 L HA 0.273 4.613 4.340 0.000 0.000 0.262 38 L C -0.987 175.799 176.870 -0.140 0.000 0.974 38 L CA -0.990 53.777 54.840 -0.121 0.000 0.822 38 L CB 2.100 43.990 42.059 -0.281 0.000 1.339 38 L HN 0.568 nan 8.230 nan 0.000 0.409 39 D N 2.354 122.690 120.400 -0.107 0.000 2.374 39 D HA 0.153 4.794 4.640 0.000 0.000 0.240 39 D C 0.643 176.805 176.300 -0.229 0.000 1.229 39 D CA -0.231 53.736 54.000 -0.054 0.000 0.895 39 D CB 1.389 42.285 40.800 0.160 0.000 1.046 39 D HN 0.293 nan 8.370 nan 0.000 0.498 40 L N 4.294 125.331 121.223 -0.309 0.000 2.093 40 L HA -0.100 4.240 4.340 0.000 0.000 0.208 40 L C 2.244 178.816 176.870 -0.497 0.000 1.085 40 L CA 1.289 55.775 54.840 -0.591 0.000 0.755 40 L CB -0.629 40.847 42.059 -0.971 0.000 0.904 40 L HN 0.284 nan 8.230 nan 0.000 0.435 41 K N -0.377 119.907 120.400 -0.193 0.000 2.032 41 K HA -0.095 4.226 4.320 0.000 0.000 0.209 41 K C 2.138 178.747 176.600 0.015 0.000 1.048 41 K CA 1.512 57.810 56.287 0.017 0.000 0.927 41 K CB -0.579 31.968 32.500 0.079 0.000 0.712 41 K HN 0.285 nan 8.250 nan 0.000 0.441 42 A N 0.699 123.535 122.820 0.026 0.000 1.845 42 A HA -0.149 4.171 4.320 0.000 0.000 0.215 42 A C 2.198 179.830 177.584 0.081 0.000 1.195 42 A CA 1.809 53.911 52.037 0.108 0.000 0.616 42 A CB -0.812 18.355 19.000 0.278 0.000 0.832 42 A HN 0.273 nan 8.150 nan 0.000 0.443 43 I N -0.092 120.458 120.570 -0.034 0.000 2.335 43 I HA -0.304 3.867 4.170 0.000 0.000 0.251 43 I C 2.890 178.977 176.117 -0.050 0.000 1.129 43 I CA 1.061 62.308 61.300 -0.089 0.000 1.402 43 I CB -0.426 37.384 38.000 -0.316 0.000 1.069 43 I HN 0.379 nan 8.210 nan 0.000 0.424 44 A N 1.643 124.424 122.820 -0.066 0.000 1.873 44 A HA -0.149 4.172 4.320 0.000 0.000 0.215 44 A C 2.218 179.829 177.584 0.045 0.000 1.186 44 A CA 1.776 53.817 52.037 0.007 0.000 0.616 44 A CB -0.738 18.314 19.000 0.086 0.000 0.823 44 A HN 0.476 nan 8.150 nan 0.000 0.442 45 L N -2.157 119.098 121.223 0.053 0.000 2.240 45 L HA 0.031 4.371 4.340 0.000 0.000 0.211 45 L C 1.986 178.887 176.870 0.053 0.000 1.106 45 L CA 1.860 56.734 54.840 0.056 0.000 0.793 45 L CB -0.941 41.152 42.059 0.058 0.000 0.927 45 L HN 0.345 nan 8.230 nan 0.000 0.446 46 Q N 0.863 120.701 119.800 0.064 0.000 2.302 46 Q HA 0.347 4.687 4.340 0.000 0.000 0.202 46 Q C 0.852 176.890 176.000 0.064 0.000 0.936 46 Q CA 0.500 56.346 55.803 0.071 0.000 0.886 46 Q CB 0.118 28.922 28.738 0.110 0.000 0.986 46 Q HN 0.618 nan 8.270 nan 0.000 0.487 47 A N 0.895 123.748 122.820 0.055 0.000 2.309 47 A HA 0.238 4.558 4.320 0.000 0.000 0.298 47 A C 0.588 178.197 177.584 0.041 0.000 1.165 47 A CA -0.390 51.676 52.037 0.048 0.000 0.821 47 A CB 0.761 19.784 19.000 0.038 0.000 1.102 47 A HN 0.207 nan 8.150 nan 0.000 0.500 48 R N 1.349 121.872 120.500 0.039 0.000 2.148 48 R HA -0.102 4.238 4.340 0.000 0.000 0.223 48 R C 0.508 176.830 176.300 0.037 0.000 1.088 48 R CA 1.672 57.792 56.100 0.034 0.000 0.985 48 R CB 0.018 30.334 30.300 0.027 0.000 0.880 48 R HN 0.881 nan 8.270 nan 0.000 0.451 49 N N -0.341 118.386 118.700 0.045 0.000 2.235 49 N HA 0.092 4.832 4.740 0.000 0.000 0.209 49 N C -0.589 174.958 175.510 0.061 0.000 1.122 49 N CA 0.043 53.128 53.050 0.058 0.000 0.845 49 N CB 0.772 39.303 38.487 0.075 0.000 1.004 49 N HN 0.081 nan 8.380 nan 0.000 0.499 50 A N 0.671 123.519 122.820 0.046 0.000 2.306 50 A HA 0.622 4.942 4.320 0.000 0.000 0.330 50 A C -0.125 177.490 177.584 0.052 0.000 1.146 50 A CA -0.636 51.423 52.037 0.037 0.000 0.827 50 A CB 1.079 20.084 19.000 0.009 0.000 1.178 50 A HN 0.420 nan 8.150 nan 0.000 0.490 51 E N 0.274 120.514 120.200 0.066 0.000 2.367 51 E HA 0.648 4.999 4.350 0.000 0.000 0.273 51 E C -2.142 174.562 176.600 0.175 0.000 0.903 51 E CA -0.611 55.846 56.400 0.094 0.000 0.764 51 E CB 1.952 31.693 29.700 0.068 0.000 1.252 51 E HN 0.690 nan 8.360 nan 0.000 0.446 52 Y N 2.519 122.818 120.300 -0.002 0.000 2.424 52 Y HA 0.421 4.971 4.550 0.000 0.000 0.323 52 Y C -2.109 173.795 175.900 0.006 0.000 1.174 52 Y CA -1.083 57.013 58.100 -0.008 0.000 1.060 52 Y CB 2.023 40.464 38.460 -0.031 0.000 1.314 52 Y HN 0.731 nan 8.280 nan 0.000 0.439 53 N N 8.279 126.727 118.700 -0.419 0.000 2.732 53 N HA 0.352 5.092 4.740 0.000 0.000 0.247 53 N C -2.543 172.703 175.510 -0.440 0.000 1.305 53 N CA -1.995 50.797 53.050 -0.430 0.000 0.762 53 N CB 1.883 40.278 38.487 -0.153 0.000 1.361 53 N HN 0.345 nan 8.380 nan 0.000 0.545 54 P HA -0.204 nan 4.420 nan 0.000 0.218 54 P C 0.530 177.758 177.300 -0.120 0.000 1.146 54 P CA 1.252 64.153 63.100 -0.331 0.000 0.820 54 P CB 0.629 32.162 31.700 -0.277 0.000 0.778 55 K N 0.166 120.492 120.400 -0.123 0.000 2.001 55 K HA -0.103 4.217 4.320 0.000 0.000 0.208 55 K C 2.479 179.081 176.600 0.005 0.000 1.048 55 K CA 1.324 57.584 56.287 -0.046 0.000 0.932 55 K CB -0.693 31.777 32.500 -0.051 0.000 0.715 55 K HN -0.005 nan 8.250 nan 0.000 0.437 56 R N -0.815 119.688 120.500 0.005 0.000 2.090 56 R HA 0.067 4.408 4.340 0.000 0.000 0.228 56 R C -0.561 175.859 176.300 0.199 0.000 1.110 56 R CA 0.985 57.123 56.100 0.063 0.000 0.973 56 R CB 0.166 30.486 30.300 0.035 0.000 0.869 56 R HN 0.134 nan 8.270 nan 0.000 0.440 57 F N -2.059 117.877 119.950 -0.023 0.000 2.690 57 F HA 0.426 4.953 4.527 0.000 0.000 0.311 57 F C -1.402 174.440 175.800 0.070 0.000 1.111 57 F CA -1.470 56.548 58.000 0.031 0.000 1.003 57 F CB 1.127 40.145 39.000 0.030 0.000 1.283 57 F HN -0.070 nan 8.300 nan 0.000 0.442 58 A N 3.841 126.434 122.820 -0.378 0.000 3.117 58 A HA 0.766 5.086 4.320 0.000 0.000 0.255 58 A C -0.182 177.196 177.584 -0.345 0.000 1.583 58 A CA 0.722 52.623 52.037 -0.227 0.000 1.234 58 A CB -1.217 17.711 19.000 -0.120 0.000 1.076 58 A HN 1.596 nan 8.150 nan 0.000 0.653 59 A N -0.753 121.876 122.820 -0.319 0.000 2.597 59 A HA 0.559 4.880 4.320 0.000 0.000 0.292 59 A C -1.055 176.447 177.584 -0.137 0.000 1.057 59 A CA -0.422 51.329 52.037 -0.476 0.000 0.674 59 A CB 0.525 18.839 19.000 -1.143 0.000 1.278 59 A HN 0.532 nan 8.150 nan 0.000 0.416 60 V N 1.990 121.733 119.914 -0.285 0.000 2.498 60 V HA 0.360 4.480 4.120 0.000 0.000 0.279 60 V C -0.121 175.899 176.094 -0.123 0.000 1.048 60 V CA -0.012 62.193 62.300 -0.157 0.000 0.967 60 V CB 1.061 32.707 31.823 -0.296 0.000 0.988 60 V HN 0.584 nan 8.190 nan 0.000 0.473 61 I N 6.229 126.794 120.570 -0.008 0.000 2.321 61 I HA 0.462 4.632 4.170 0.000 0.000 0.291 61 I C -0.011 176.098 176.117 -0.013 0.000 0.998 61 I CA 0.086 61.377 61.300 -0.014 0.000 1.227 61 I CB 1.224 39.251 38.000 0.045 0.000 1.368 61 I HN 0.539 nan 8.210 nan 0.000 0.466 62 M N 6.353 125.927 119.600 -0.043 0.000 2.602 62 M HA 0.597 5.077 4.480 0.000 0.000 0.312 62 M C -1.255 175.129 176.300 0.140 0.000 1.181 62 M CA -0.516 54.814 55.300 0.051 0.000 0.910 62 M CB 2.287 34.932 32.600 0.075 0.000 1.723 62 M HN 0.502 nan 8.290 nan 0.000 0.459 63 R N 3.758 124.386 120.500 0.213 0.000 2.673 63 R HA 0.721 5.061 4.340 0.000 0.000 0.281 63 R C -1.268 175.143 176.300 0.186 0.000 0.991 63 R CA -0.752 55.486 56.100 0.230 0.000 0.896 63 R CB 2.151 32.523 30.300 0.120 0.000 1.201 63 R HN 0.753 nan 8.270 nan 0.000 0.457 64 I N -1.611 119.044 120.570 0.141 0.000 2.892 64 I HA 0.531 4.702 4.170 0.000 0.000 0.306 64 I C 0.215 176.340 176.117 0.014 0.000 1.078 64 I CA -1.280 60.012 61.300 -0.012 0.000 1.032 64 I CB 2.564 40.430 38.000 -0.224 0.000 1.229 64 I HN 0.470 nan 8.210 nan 0.000 0.435 65 R N 0.602 121.099 120.500 -0.006 0.000 2.223 65 R HA 0.265 4.605 4.340 0.000 0.000 0.198 65 R C -0.337 175.972 176.300 0.015 0.000 0.984 65 R CA 0.613 56.721 56.100 0.014 0.000 1.018 65 R CB 0.217 30.523 30.300 0.009 0.000 0.945 65 R HN 0.649 nan 8.270 nan 0.000 0.479 66 E N 0.499 120.687 120.200 -0.020 0.000 2.343 66 E HA 0.256 4.606 4.350 0.000 0.000 0.260 66 E C -2.667 173.881 176.600 -0.087 0.000 0.908 66 E CA -2.061 54.328 56.400 -0.019 0.000 0.814 66 E CB 2.361 32.044 29.700 -0.028 0.000 1.302 66 E HN -0.108 nan 8.360 nan 0.000 0.408 67 P HA 0.045 nan 4.420 nan 0.000 0.275 67 P C -0.638 176.720 177.300 0.096 0.000 1.227 67 P CA -0.610 62.553 63.100 0.104 0.000 0.781 67 P CB 0.570 32.383 31.700 0.188 0.000 0.906 68 K N 2.823 123.291 120.400 0.114 0.000 2.315 68 K HA 0.210 4.530 4.320 0.000 0.000 0.281 68 K C -0.148 176.525 176.600 0.122 0.000 1.086 68 K CA 0.578 56.922 56.287 0.094 0.000 1.042 68 K CB -1.168 31.378 32.500 0.077 0.000 0.949 68 K HN 0.629 nan 8.250 nan 0.000 0.450 69 T N -0.259 114.388 114.554 0.154 0.000 2.681 69 T HA 0.586 4.936 4.350 0.000 0.000 0.296 69 T C -0.666 174.174 174.700 0.233 0.000 1.157 69 T CA -0.999 61.224 62.100 0.204 0.000 1.025 69 T CB 1.589 70.633 68.868 0.292 0.000 1.441 69 T HN 0.224 nan 8.240 nan 0.000 0.504 70 T N 0.571 115.230 114.554 0.174 0.000 2.916 70 T HA 0.792 5.142 4.350 0.000 0.000 0.298 70 T C -1.013 173.609 174.700 -0.131 0.000 1.031 70 T CA -0.596 61.543 62.100 0.065 0.000 0.993 70 T CB 1.487 70.372 68.868 0.029 0.000 1.045 70 T HN 1.119 nan 8.240 nan 0.000 0.454 71 A N 3.118 125.688 122.820 -0.416 0.000 2.365 71 A HA 0.825 5.145 4.320 0.000 0.000 0.318 71 A C -1.349 176.024 177.584 -0.351 0.000 1.091 71 A CA -0.695 50.977 52.037 -0.607 0.000 0.763 71 A CB 0.874 19.026 19.000 -1.414 0.000 1.248 71 A HN 0.634 nan 8.150 nan 0.000 0.442 72 L N 3.072 124.134 121.223 -0.268 0.000 2.298 72 L HA 0.480 4.820 4.340 0.000 0.000 0.284 72 L C -0.585 175.975 176.870 -0.517 0.000 1.013 72 L CA 0.024 54.662 54.840 -0.337 0.000 0.824 72 L CB 0.593 42.538 42.059 -0.190 0.000 1.221 72 L HN 0.618 nan 8.230 nan 0.000 0.418 73 I N 4.012 124.254 120.570 -0.547 0.000 2.330 73 I HA 0.332 4.502 4.170 0.000 0.000 0.289 73 I C -0.306 175.478 176.117 -0.555 0.000 1.001 73 I CA -0.323 60.718 61.300 -0.431 0.000 1.193 73 I CB 1.030 38.854 38.000 -0.294 0.000 1.345 73 I HN 0.269 nan 8.210 nan 0.000 0.461 74 F N 3.581 123.437 119.950 -0.157 0.000 2.377 74 F HA 0.406 4.934 4.527 0.000 0.000 0.328 74 F C 1.469 177.171 175.800 -0.164 0.000 1.094 74 F CA -0.436 57.461 58.000 -0.172 0.000 1.093 74 F CB 1.311 40.224 39.000 -0.145 0.000 1.214 74 F HN 0.508 nan 8.300 nan 0.000 0.518 75 A N 0.607 123.436 122.820 0.015 0.000 2.131 75 A HA -0.152 4.169 4.320 0.000 0.000 0.220 75 A C 1.947 179.525 177.584 -0.010 0.000 1.158 75 A CA 1.823 53.835 52.037 -0.042 0.000 0.665 75 A CB -1.064 17.915 19.000 -0.035 0.000 0.795 75 A HN 0.718 nan 8.150 nan 0.000 0.460 76 S N -2.442 113.274 115.700 0.028 0.000 2.562 76 S HA 0.381 4.851 4.470 0.000 0.000 0.221 76 S C 1.458 176.065 174.600 0.013 0.000 0.975 76 S CA 0.938 59.144 58.200 0.011 0.000 0.918 76 S CB -0.077 63.119 63.200 -0.006 0.000 0.772 76 S HN 1.793 nan 8.310 nan 0.000 0.531 77 G N 1.485 110.297 108.800 0.019 0.000 2.194 77 G HA2 -0.291 3.669 3.960 0.000 0.000 0.236 77 G HA3 -0.291 3.669 3.960 0.000 0.000 0.236 77 G C -0.007 174.916 174.900 0.039 0.000 0.987 77 G CA 0.124 45.231 45.100 0.012 0.000 0.635 77 G HN 0.749 nan 8.290 nan 0.000 0.520 78 K N 0.470 120.919 120.400 0.082 0.000 2.350 78 K HA 0.611 4.931 4.320 0.000 0.000 0.279 78 K C 0.061 176.791 176.600 0.217 0.000 1.027 78 K CA -0.350 55.999 56.287 0.103 0.000 0.969 78 K CB 0.363 32.883 32.500 0.033 0.000 0.954 78 K HN 0.261 nan 8.250 nan 0.000 0.474 79 M N 4.780 124.455 119.600 0.125 0.000 2.395 79 M HA 0.294 4.774 4.480 0.000 0.000 0.307 79 M C -1.687 174.670 176.300 0.096 0.000 1.091 79 M CA -0.944 54.411 55.300 0.091 0.000 0.919 79 M CB 1.988 34.606 32.600 0.030 0.000 1.662 79 M HN 0.380 nan 8.290 nan 0.000 0.440 80 V N 3.723 123.698 119.914 0.102 0.000 2.417 80 V HA 0.433 4.553 4.120 0.000 0.000 0.291 80 V C -0.906 175.194 176.094 0.011 0.000 1.024 80 V CA -0.742 61.614 62.300 0.093 0.000 0.861 80 V CB 1.534 33.478 31.823 0.203 0.000 0.985 80 V HN 0.972 nan 8.190 nan 0.000 0.436 81 C N 4.868 124.194 119.300 0.043 0.000 2.319 81 C HA 0.825 5.285 4.460 0.000 0.000 0.323 81 C C 0.265 175.308 174.990 0.089 0.000 1.277 81 C CA 0.015 59.071 59.018 0.063 0.000 1.517 81 C CB 0.530 28.389 27.740 0.199 0.000 2.206 81 C HN 1.029 nan 8.230 nan 0.000 0.486 82 T N 2.734 117.333 114.554 0.076 0.000 2.906 82 T HA 0.696 5.047 4.350 0.000 0.000 0.295 82 T C 0.750 175.507 174.700 0.096 0.000 1.075 82 T CA 0.860 63.005 62.100 0.076 0.000 1.005 82 T CB 1.388 70.283 68.868 0.044 0.000 1.136 82 T HN 1.954 nan 8.240 nan 0.000 0.498 83 G N 1.252 110.103 108.800 0.084 0.000 2.307 83 G HA2 0.068 4.029 3.960 0.000 0.000 0.210 83 G HA3 0.068 4.029 3.960 0.000 0.000 0.210 83 G C 0.594 175.550 174.900 0.093 0.000 1.005 83 G CA 0.161 45.312 45.100 0.084 0.000 0.634 83 G HN 1.321 nan 8.290 nan 0.000 0.496 84 A N 0.224 123.119 122.820 0.126 0.000 2.409 84 A HA 0.615 4.935 4.320 0.000 0.000 0.246 84 A C 1.261 178.888 177.584 0.072 0.000 1.099 84 A CA 1.137 53.255 52.037 0.134 0.000 0.789 84 A CB 0.286 19.411 19.000 0.209 0.000 1.053 84 A HN 0.261 nan 8.150 nan 0.000 0.503 85 K N -0.254 120.162 120.400 0.027 0.000 2.374 85 K HA 0.163 4.484 4.320 0.000 0.000 0.202 85 K C 0.023 176.606 176.600 -0.029 0.000 1.040 85 K CA 0.819 57.093 56.287 -0.022 0.000 1.085 85 K CB 0.197 32.652 32.500 -0.075 0.000 0.873 85 K HN 0.781 nan 8.250 nan 0.000 0.539 86 S N -0.834 114.870 115.700 0.007 0.000 2.607 86 S HA 0.381 4.851 4.470 0.000 0.000 0.273 86 S C 0.558 175.232 174.600 0.124 0.000 1.148 86 S CA -0.775 57.443 58.200 0.031 0.000 0.833 86 S CB 2.128 65.311 63.200 -0.029 0.000 1.130 86 S HN -0.012 nan 8.310 nan 0.000 0.470 87 E N 0.706 120.979 120.200 0.122 0.000 2.077 87 E HA -0.145 4.205 4.350 0.000 0.000 0.193 87 E C 0.810 177.538 176.600 0.213 0.000 0.989 87 E CA 1.635 58.137 56.400 0.171 0.000 0.800 87 E CB -0.120 29.662 29.700 0.137 0.000 0.746 87 E HN 0.635 nan 8.360 nan 0.000 0.452 88 D N 0.198 120.720 120.400 0.203 0.000 2.092 88 D HA -0.158 4.483 4.640 0.000 0.000 0.193 88 D C 1.647 178.092 176.300 0.241 0.000 0.994 88 D CA 1.015 55.136 54.000 0.202 0.000 0.828 88 D CB -0.298 40.650 40.800 0.247 0.000 0.963 88 D HN 0.107 nan 8.370 nan 0.000 0.450 89 F N 0.809 120.781 119.950 0.037 0.000 2.365 89 F HA -0.058 4.469 4.527 0.000 0.000 0.300 89 F C 2.673 178.516 175.800 0.071 0.000 1.090 89 F CA 0.369 58.391 58.000 0.036 0.000 1.408 89 F CB -0.536 38.485 39.000 0.034 0.000 1.060 89 F HN -0.134 nan 8.300 nan 0.000 0.534 90 S N -0.310 115.565 115.700 0.292 0.000 2.357 90 S HA -0.190 4.280 4.470 0.000 0.000 0.221 90 S C 2.260 177.025 174.600 0.275 0.000 1.031 90 S CA 1.296 59.669 58.200 0.288 0.000 0.982 90 S CB -0.167 63.221 63.200 0.312 0.000 0.853 90 S HN 0.355 nan 8.310 nan 0.000 0.458 91 K N 0.395 120.893 120.400 0.163 0.000 2.057 91 K HA -0.034 4.286 4.320 0.000 0.000 0.207 91 K C 2.330 178.848 176.600 -0.137 0.000 1.049 91 K CA 1.355 57.509 56.287 -0.221 0.000 0.931 91 K CB -0.278 31.921 32.500 -0.501 0.000 0.714 91 K HN 0.360 nan 8.250 nan 0.000 0.440 92 M N 0.245 119.772 119.600 -0.122 0.000 2.082 92 M HA -0.227 4.253 4.480 0.000 0.000 0.258 92 M C 2.124 178.341 176.300 -0.138 0.000 1.069 92 M CA 2.036 57.217 55.300 -0.198 0.000 1.102 92 M CB -0.219 32.186 32.600 -0.325 0.000 1.336 92 M HN 0.357 nan 8.290 nan 0.000 0.404 93 A N -0.131 122.668 122.820 -0.035 0.000 1.902 93 A HA -0.085 4.236 4.320 0.000 0.000 0.217 93 A C 2.249 179.939 177.584 0.178 0.000 1.181 93 A CA 1.898 53.945 52.037 0.017 0.000 0.623 93 A CB -1.100 17.995 19.000 0.158 0.000 0.818 93 A HN 0.631 nan 8.150 nan 0.000 0.443 94 A N -0.200 122.812 122.820 0.319 0.000 1.940 94 A HA -0.193 4.127 4.320 0.000 0.000 0.219 94 A C 2.259 180.107 177.584 0.440 0.000 1.176 94 A CA 1.528 53.870 52.037 0.509 0.000 0.631 94 A CB -0.490 18.900 19.000 0.650 0.000 0.814 94 A HN 0.534 nan 8.150 nan 0.000 0.446 95 R N -0.533 120.021 120.500 0.090 0.000 2.081 95 R HA -0.134 4.207 4.340 0.000 0.000 0.235 95 R C 2.348 178.578 176.300 -0.116 0.000 1.131 95 R CA 1.604 57.550 56.100 -0.255 0.000 0.960 95 R CB -0.370 29.645 30.300 -0.476 0.000 0.856 95 R HN 0.632 nan 8.270 nan 0.000 0.436 96 K N 0.086 120.411 120.400 -0.126 0.000 2.057 96 K HA -0.170 4.150 4.320 0.000 0.000 0.207 96 K C 1.904 178.433 176.600 -0.119 0.000 1.049 96 K CA 1.414 57.598 56.287 -0.172 0.000 0.931 96 K CB -0.100 32.235 32.500 -0.274 0.000 0.714 96 K HN 0.073 nan 8.250 nan 0.000 0.440 97 Y N 0.437 120.756 120.300 0.033 0.000 2.181 97 Y HA -0.152 4.399 4.550 0.000 0.000 0.288 97 Y C 2.386 178.319 175.900 0.055 0.000 1.146 97 Y CA 1.299 59.425 58.100 0.044 0.000 1.164 97 Y CB -0.639 37.859 38.460 0.064 0.000 0.982 97 Y HN 0.180 nan 8.280 nan 0.000 0.515 98 A N 0.605 123.578 122.820 0.255 0.000 1.908 98 A HA -0.227 4.093 4.320 0.000 0.000 0.218 98 A C 2.406 180.060 177.584 0.115 0.000 1.181 98 A CA 1.946 54.106 52.037 0.204 0.000 0.627 98 A CB -0.619 18.555 19.000 0.290 0.000 0.818 98 A HN 0.378 nan 8.150 nan 0.000 0.445 99 R N 0.524 121.056 120.500 0.053 0.000 2.092 99 R HA -0.039 4.302 4.340 0.000 0.000 0.231 99 R C 1.785 178.106 176.300 0.036 0.000 1.119 99 R CA 1.892 58.002 56.100 0.017 0.000 0.970 99 R CB -0.830 29.447 30.300 -0.038 0.000 0.864 99 R HN 0.529 nan 8.270 nan 0.000 0.440 100 I N 1.070 121.665 120.570 0.043 0.000 2.179 100 I HA -0.241 3.929 4.170 0.000 0.000 0.242 100 I C 2.467 178.637 176.117 0.089 0.000 1.088 100 I CA 1.146 62.478 61.300 0.053 0.000 1.357 100 I CB -0.205 37.831 38.000 0.059 0.000 1.051 100 I HN -0.069 nan 8.210 nan 0.000 0.409 101 V N 0.269 120.248 119.914 0.108 0.000 2.407 101 V HA -0.299 3.821 4.120 0.000 0.000 0.248 101 V C 2.403 178.625 176.094 0.214 0.000 1.055 101 V CA 1.759 64.139 62.300 0.133 0.000 1.049 101 V CB -0.605 31.257 31.823 0.066 0.000 0.662 101 V HN 0.461 nan 8.190 nan 0.000 0.455 102 Q N -0.305 119.582 119.800 0.146 0.000 2.050 102 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 102 Q C 2.392 178.446 176.000 0.090 0.000 0.980 102 Q CA 1.844 57.719 55.803 0.121 0.000 0.840 102 Q CB -0.220 28.564 28.738 0.075 0.000 0.898 102 Q HN 0.533 nan 8.270 nan 0.000 0.424 103 K N 0.612 121.056 120.400 0.072 0.000 2.152 103 K HA -0.126 4.194 4.320 0.000 0.000 0.206 103 K C 1.579 178.216 176.600 0.062 0.000 1.048 103 K CA 0.839 57.154 56.287 0.047 0.000 0.933 103 K CB -0.013 32.508 32.500 0.035 0.000 0.721 103 K HN 0.198 nan 8.250 nan 0.000 0.447 104 L N -0.298 121.000 121.223 0.125 0.000 2.622 104 L HA 0.018 4.358 4.340 0.000 0.000 0.233 104 L C 1.107 178.008 176.870 0.051 0.000 1.156 104 L CA 0.674 55.613 54.840 0.166 0.000 0.866 104 L CB -0.051 42.208 42.059 0.332 0.000 0.980 104 L HN 0.618 nan 8.230 nan 0.000 0.448 105 G N -0.804 107.992 108.800 -0.006 0.000 2.175 105 G HA2 -0.284 3.677 3.960 0.000 0.000 0.244 105 G HA3 -0.284 3.677 3.960 0.000 0.000 0.244 105 G C 0.073 174.778 174.900 -0.325 0.000 0.982 105 G CA -0.479 44.511 45.100 -0.183 0.000 0.641 105 G HN 0.169 nan 8.290 nan 0.000 0.527 106 F N 1.483 121.436 119.950 0.005 0.000 2.385 106 F HA 0.490 5.018 4.527 0.000 0.000 0.336 106 F C -1.046 174.762 175.800 0.013 0.000 1.100 106 F CA -2.145 55.859 58.000 0.006 0.000 1.116 106 F CB 1.200 40.203 39.000 0.003 0.000 1.166 106 F HN -0.144 nan 8.300 nan 0.000 0.511 107 P HA 0.097 nan 4.420 nan 0.000 0.238 107 P C -0.488 176.884 177.300 0.120 0.000 1.714 107 P CA 0.172 63.334 63.100 0.103 0.000 0.908 107 P CB -0.423 31.318 31.700 0.069 0.000 1.893 108 A N 1.634 124.541 122.820 0.146 0.000 2.407 108 A HA 0.375 4.695 4.320 0.000 0.000 0.248 108 A C 0.513 178.170 177.584 0.121 0.000 1.082 108 A CA 0.058 52.173 52.037 0.130 0.000 0.785 108 A CB 0.641 19.724 19.000 0.137 0.000 1.020 108 A HN 0.220 nan 8.150 nan 0.000 0.489 109 K N -0.446 120.031 120.400 0.128 0.000 2.246 109 K HA 0.604 4.924 4.320 0.000 0.000 0.239 109 K C -1.526 175.221 176.600 0.246 0.000 1.089 109 K CA -0.475 55.903 56.287 0.151 0.000 0.892 109 K CB 1.299 33.864 32.500 0.110 0.000 1.334 109 K HN 0.491 nan 8.250 nan 0.000 0.507 110 F N 2.048 122.031 119.950 0.055 0.000 2.622 110 F HA 0.276 4.803 4.527 0.000 0.000 0.338 110 F C -0.670 175.180 175.800 0.084 0.000 1.334 110 F CA -0.563 57.481 58.000 0.073 0.000 1.179 110 F CB 0.538 39.569 39.000 0.051 0.000 1.471 110 F HN 0.115 nan 8.300 nan 0.000 0.576 111 K N 2.851 123.238 120.400 -0.022 0.000 2.183 111 K HA 0.213 4.534 4.320 0.000 0.000 0.274 111 K C -0.286 176.257 176.600 -0.094 0.000 1.009 111 K CA -0.153 56.119 56.287 -0.026 0.000 0.888 111 K CB 0.723 33.225 32.500 0.004 0.000 1.078 111 K HN 0.459 nan 8.250 nan 0.000 0.459 112 D N 2.992 123.365 120.400 -0.045 0.000 2.697 112 D HA -0.257 4.383 4.640 0.000 0.000 0.238 112 D C -0.411 175.825 176.300 -0.107 0.000 1.152 112 D CA 0.835 54.804 54.000 -0.052 0.000 0.666 112 D CB -1.392 39.375 40.800 -0.055 0.000 1.037 112 D HN 0.462 nan 8.370 nan 0.000 0.423 113 F N 1.193 120.994 119.950 -0.249 0.000 2.578 113 F HA 0.184 4.711 4.527 0.000 0.000 0.376 113 F C 0.700 176.437 175.800 -0.105 0.000 1.085 113 F CA 0.382 58.218 58.000 -0.275 0.000 1.260 113 F CB 0.444 39.257 39.000 -0.312 0.000 1.095 113 F HN -0.125 nan 8.300 nan 0.000 0.573 114 K N 6.466 126.295 120.400 -0.951 0.000 2.508 114 K HA 0.475 4.795 4.320 0.000 0.000 0.260 114 K C -1.472 174.706 176.600 -0.703 0.000 0.949 114 K CA -0.987 54.936 56.287 -0.606 0.000 0.834 114 K CB 2.023 34.340 32.500 -0.306 0.000 1.365 114 K HN 0.336 nan 8.250 nan 0.000 0.437 115 I N 3.542 123.896 120.570 -0.360 0.000 2.301 115 I HA 0.062 4.233 4.170 0.000 0.000 0.292 115 I C 0.932 176.962 176.117 -0.146 0.000 1.046 115 I CA 0.094 61.274 61.300 -0.200 0.000 1.282 115 I CB 1.165 39.133 38.000 -0.053 0.000 1.409 115 I HN 0.625 nan 8.210 nan 0.000 0.484 116 Q N 3.779 123.501 119.800 -0.130 0.000 2.250 116 Q HA 0.077 4.417 4.340 0.000 0.000 0.200 116 Q C 0.327 176.296 176.000 -0.052 0.000 0.941 116 Q CA 0.814 56.564 55.803 -0.088 0.000 0.872 116 Q CB 0.200 28.891 28.738 -0.079 0.000 0.965 116 Q HN 0.667 nan 8.270 nan 0.000 0.480 117 N N -0.768 117.909 118.700 -0.038 0.000 2.555 117 N HA 0.355 5.095 4.740 0.000 0.000 0.265 117 N C -1.922 173.580 175.510 -0.013 0.000 1.135 117 N CA -0.288 52.748 53.050 -0.023 0.000 0.925 117 N CB 1.360 39.838 38.487 -0.014 0.000 1.662 117 N HN -0.117 nan 8.380 nan 0.000 0.489 118 I N 2.007 122.567 120.570 -0.016 0.000 2.466 118 I HA 0.417 4.587 4.170 0.000 0.000 0.289 118 I C -0.715 175.393 176.117 -0.014 0.000 1.026 118 I CA -1.022 60.268 61.300 -0.017 0.000 1.078 118 I CB 2.079 40.055 38.000 -0.039 0.000 1.249 118 I HN 0.178 nan 8.210 nan 0.000 0.429 119 V N 5.249 125.160 119.914 -0.005 0.000 2.384 119 V HA 0.701 4.822 4.120 0.000 0.000 0.287 119 V C 0.476 176.569 176.094 -0.002 0.000 1.020 119 V CA -0.335 61.967 62.300 0.003 0.000 0.850 119 V CB 1.474 33.304 31.823 0.012 0.000 0.987 119 V HN 0.892 nan 8.190 nan 0.000 0.436 120 G N 2.970 111.771 108.800 0.001 0.000 2.511 120 G HA2 0.786 4.746 3.960 0.000 0.000 0.318 120 G HA3 0.786 4.746 3.960 0.000 0.000 0.318 120 G C -0.597 174.306 174.900 0.006 0.000 1.210 120 G CA -0.306 44.792 45.100 -0.004 0.000 0.969 120 G HN 0.888 nan 8.290 nan 0.000 0.484 121 S N -2.128 113.562 115.700 -0.017 0.000 2.627 121 S HA 0.786 5.256 4.470 0.000 0.000 0.283 121 S C -1.064 173.486 174.600 -0.084 0.000 1.127 121 S CA -0.876 57.314 58.200 -0.016 0.000 0.863 121 S CB 1.736 64.931 63.200 -0.008 0.000 1.121 121 S HN 1.397 nan 8.310 nan 0.000 0.479 122 C N 1.079 120.329 119.300 -0.082 0.000 3.284 122 C HA 0.738 5.198 4.460 0.000 0.000 0.338 122 C C -2.292 172.654 174.990 -0.075 0.000 1.237 122 C CA -0.348 58.562 59.018 -0.181 0.000 1.276 122 C CB 1.456 28.934 27.740 -0.436 0.000 1.601 122 C HN 1.063 nan 8.230 nan 0.000 0.494 123 D N 1.909 122.255 120.400 -0.090 0.000 2.473 123 D HA 0.306 4.946 4.640 0.000 0.000 0.253 123 D C 0.819 177.092 176.300 -0.046 0.000 1.233 123 D CA -0.191 53.782 54.000 -0.044 0.000 0.908 123 D CB 1.813 42.589 40.800 -0.039 0.000 1.170 123 D HN 0.631 nan 8.370 nan 0.000 0.558 124 V N 1.539 121.413 119.914 -0.066 0.000 3.217 124 V HA 0.084 4.205 4.120 0.000 0.000 0.264 124 V C 0.938 176.941 176.094 -0.152 0.000 1.135 124 V CA 0.572 62.799 62.300 -0.121 0.000 1.142 124 V CB -0.948 30.672 31.823 -0.338 0.000 0.754 124 V HN 0.737 nan 8.190 nan 0.000 0.484 125 K N 0.181 120.520 120.400 -0.102 0.000 3.230 125 K HA -0.205 4.115 4.320 0.000 0.000 0.285 125 K C -0.317 176.383 176.600 0.167 0.000 1.196 125 K CA 1.203 57.508 56.287 0.030 0.000 0.838 125 K CB -2.138 30.405 32.500 0.073 0.000 1.262 125 K HN 0.880 nan 8.250 nan 0.000 0.492 126 F N -2.872 117.126 119.950 0.080 0.000 2.581 126 F HA 0.652 5.179 4.527 0.000 0.000 0.311 126 F C -3.018 172.817 175.800 0.058 0.000 1.113 126 F CA -3.296 54.740 58.000 0.060 0.000 0.935 126 F CB 1.067 40.099 39.000 0.052 0.000 1.232 126 F HN -0.336 nan 8.300 nan 0.000 0.445 127 P HA 0.344 nan 4.420 nan 0.000 0.269 127 P C -0.659 176.792 177.300 0.253 0.000 1.215 127 P CA 0.003 63.221 63.100 0.197 0.000 0.780 127 P CB 0.873 32.658 31.700 0.141 0.000 0.898 128 I N 1.809 122.470 120.570 0.151 0.000 2.569 128 I HA 0.359 4.529 4.170 0.000 0.000 0.296 128 I C 0.673 176.826 176.117 0.059 0.000 1.028 128 I CA -0.978 60.409 61.300 0.145 0.000 1.082 128 I CB 2.042 40.091 38.000 0.082 0.000 1.264 128 I HN 0.063 nan 8.210 nan 0.000 0.429 129 R N 5.856 126.409 120.500 0.088 0.000 2.608 129 R HA 0.273 4.613 4.340 0.000 0.000 0.277 129 R C 0.792 177.014 176.300 -0.129 0.000 1.341 129 R CA -0.206 55.909 56.100 0.025 0.000 1.199 129 R CB 0.339 30.717 30.300 0.130 0.000 1.156 129 R HN 0.677 nan 8.270 nan 0.000 0.558 130 L N 1.021 122.058 121.223 -0.311 0.000 2.083 130 L HA -0.199 4.141 4.340 0.000 0.000 0.209 130 L C 2.376 178.783 176.870 -0.771 0.000 1.083 130 L CA 1.421 55.892 54.840 -0.615 0.000 0.752 130 L CB -0.256 41.235 42.059 -0.946 0.000 0.899 130 L HN 0.565 nan 8.230 nan 0.000 0.433 131 E N 0.424 120.230 120.200 -0.656 0.000 2.058 131 E HA -0.197 4.154 4.350 0.000 0.000 0.194 131 E C 2.183 178.304 176.600 -0.799 0.000 0.997 131 E CA 1.313 57.347 56.400 -0.610 0.000 0.801 131 E CB -0.147 29.375 29.700 -0.296 0.000 0.746 131 E HN 0.450 nan 8.360 nan 0.000 0.450 132 G N 1.049 109.619 108.800 -0.384 0.000 2.403 132 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 132 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 132 G C 1.446 176.004 174.900 -0.570 0.000 1.154 132 G CA 0.626 45.634 45.100 -0.154 0.000 0.784 132 G HN 0.283 nan 8.290 nan 0.000 0.538 133 L N 1.825 122.457 121.223 -0.984 0.000 2.012 133 L HA 0.103 4.443 4.340 0.000 0.000 0.210 133 L C 2.909 179.542 176.870 -0.395 0.000 1.073 133 L CA 2.341 56.473 54.840 -1.181 0.000 0.748 133 L CB -1.252 40.347 42.059 -0.767 0.000 0.891 133 L HN 0.238 nan 8.230 nan 0.000 0.431 134 A N -1.023 121.605 122.820 -0.321 0.000 1.865 134 A HA -0.259 4.062 4.320 0.000 0.000 0.217 134 A C 2.163 179.757 177.584 0.016 0.000 1.191 134 A CA 1.954 53.926 52.037 -0.109 0.000 0.623 134 A CB -1.198 17.735 19.000 -0.112 0.000 0.826 134 A HN 0.563 nan 8.150 nan 0.000 0.444 135 Y N 0.895 121.177 120.300 -0.031 0.000 2.193 135 Y HA -0.151 4.399 4.550 0.000 0.000 0.285 135 Y C 2.876 178.755 175.900 -0.036 0.000 1.166 135 Y CA 1.038 59.128 58.100 -0.016 0.000 1.181 135 Y CB -1.013 37.449 38.460 0.003 0.000 0.976 135 Y HN 0.275 nan 8.280 nan 0.000 0.520 136 S N -1.741 114.021 115.700 0.103 0.000 2.527 136 S HA -0.018 4.452 4.470 0.000 0.000 0.222 136 S C 0.499 174.897 174.600 -0.337 0.000 0.985 136 S CA 0.390 58.570 58.200 -0.035 0.000 0.921 136 S CB -0.153 63.108 63.200 0.100 0.000 0.772 136 S HN 0.527 nan 8.310 nan 0.000 0.529 137 H N -0.263 118.843 119.070 0.059 0.000 2.779 137 H HA 0.417 4.973 4.556 0.000 0.000 0.230 137 H C 1.224 176.543 175.328 -0.016 0.000 1.365 137 H CA 0.043 56.154 56.048 0.104 0.000 1.086 137 H CB 0.148 30.056 29.762 0.243 0.000 2.038 137 H HN 0.286 nan 8.280 nan 0.000 0.558 138 A N 1.163 123.979 122.820 -0.008 0.000 1.958 138 A HA -0.198 4.122 4.320 0.000 0.000 0.221 138 A C 2.443 179.908 177.584 -0.200 0.000 1.178 138 A CA 1.906 53.907 52.037 -0.059 0.000 0.642 138 A CB -0.371 18.602 19.000 -0.044 0.000 0.816 138 A HN 0.486 nan 8.150 nan 0.000 0.453 139 A N -2.402 120.176 122.820 -0.403 0.000 2.172 139 A HA 0.240 4.560 4.320 0.000 0.000 0.216 139 A C 1.350 178.323 177.584 -1.018 0.000 1.154 139 A CA 1.283 52.875 52.037 -0.743 0.000 0.701 139 A CB -0.467 17.929 19.000 -1.007 0.000 0.789 139 A HN 0.542 nan 8.150 nan 0.000 0.465 140 F N -1.438 118.383 119.950 -0.215 0.000 2.880 140 F HA 0.245 4.772 4.527 0.000 0.000 0.346 140 F C 0.565 176.034 175.800 -0.552 0.000 1.054 140 F CA -0.446 57.274 58.000 -0.467 0.000 1.151 140 F CB 0.038 38.529 39.000 -0.849 0.000 1.066 140 F HN -0.117 nan 8.300 nan 0.000 0.566 141 S N 0.027 115.614 115.700 -0.188 0.000 2.509 141 S HA 0.678 5.148 4.470 0.000 0.000 0.297 141 S C -0.120 174.500 174.600 0.033 0.000 1.118 141 S CA -0.564 57.603 58.200 -0.055 0.000 1.074 141 S CB 1.792 65.020 63.200 0.046 0.000 1.038 141 S HN -0.014 nan 8.310 nan 0.000 0.498 142 S N 2.233 118.003 115.700 0.116 0.000 2.733 142 S HA 0.489 4.959 4.470 0.000 0.000 0.294 142 S C -1.761 173.087 174.600 0.413 0.000 1.149 142 S CA -0.554 57.778 58.200 0.220 0.000 1.034 142 S CB 0.782 64.091 63.200 0.181 0.000 1.015 142 S HN 0.656 nan 8.310 nan 0.000 0.486 143 Y N 2.800 123.192 120.300 0.153 0.000 2.322 143 Y HA 0.491 5.041 4.550 0.000 0.000 0.324 143 Y C -1.038 174.758 175.900 -0.173 0.000 1.027 143 Y CA -0.873 57.233 58.100 0.010 0.000 1.179 143 Y CB 1.012 39.427 38.460 -0.075 0.000 1.136 143 Y HN 0.523 nan 8.280 nan 0.000 0.449 144 E N 7.783 127.384 120.200 -0.999 0.000 2.908 144 E HA 0.215 4.565 4.350 0.000 0.000 0.291 144 E C -2.476 173.488 176.600 -1.060 0.000 1.154 144 E CA -1.676 54.188 56.400 -0.892 0.000 0.784 144 E CB 1.508 30.858 29.700 -0.584 0.000 1.500 144 E HN 0.471 nan 8.360 nan 0.000 0.382 145 P HA -0.264 nan 4.420 nan 0.000 0.218 145 P C 1.317 178.403 177.300 -0.357 0.000 1.150 145 P CA 1.486 64.243 63.100 -0.572 0.000 0.841 145 P CB 0.409 31.852 31.700 -0.428 0.000 0.784 146 E N -0.490 119.519 120.200 -0.318 0.000 2.285 146 E HA -0.074 4.276 4.350 0.000 0.000 0.194 146 E C 1.771 178.276 176.600 -0.159 0.000 0.997 146 E CA 1.006 57.295 56.400 -0.186 0.000 0.845 146 E CB -0.992 28.623 29.700 -0.141 0.000 0.782 146 E HN 0.323 nan 8.360 nan 0.000 0.491 147 L N -0.579 120.495 121.223 -0.249 0.000 2.470 147 L HA 0.257 4.597 4.340 0.000 0.000 0.219 147 L C 0.440 177.347 176.870 0.061 0.000 1.071 147 L CA 0.108 54.898 54.840 -0.084 0.000 0.850 147 L CB 0.092 42.156 42.059 0.008 0.000 1.040 147 L HN 0.031 nan 8.230 nan 0.000 0.475 148 F N -2.599 117.335 119.950 -0.028 0.000 2.719 148 F HA 0.690 5.217 4.527 0.000 0.000 0.309 148 F C -3.184 172.638 175.800 0.036 0.000 1.138 148 F CA -2.366 55.642 58.000 0.013 0.000 0.943 148 F CB 0.186 39.198 39.000 0.021 0.000 1.304 148 F HN -0.336 nan 8.300 nan 0.000 0.445 149 P HA 0.559 nan 4.420 nan 0.000 0.284 149 P C 0.043 177.607 177.300 0.440 0.000 1.258 149 P CA 0.309 63.595 63.100 0.310 0.000 0.824 149 P CB 1.578 33.481 31.700 0.339 0.000 1.038 150 G N 0.730 109.743 108.800 0.354 0.000 2.828 150 G HA2 -0.180 3.781 3.960 0.000 0.000 0.463 150 G HA3 -0.180 3.781 3.960 0.000 0.000 0.463 150 G C -1.438 173.625 174.900 0.271 0.000 1.394 150 G CA -0.374 44.787 45.100 0.102 0.000 0.862 150 G HN 0.754 nan 8.290 nan 0.000 0.540 151 L N -0.197 121.050 121.223 0.040 0.000 2.329 151 L HA 0.812 5.152 4.340 0.000 0.000 0.279 151 L C 0.099 177.002 176.870 0.054 0.000 1.014 151 L CA -1.223 53.719 54.840 0.169 0.000 0.814 151 L CB 1.150 43.220 42.059 0.019 0.000 1.257 151 L HN 0.547 nan 8.230 nan 0.000 0.424 152 I N 4.871 125.505 120.570 0.106 0.000 2.321 152 I HA 0.213 4.383 4.170 0.000 0.000 0.291 152 I C -1.248 174.916 176.117 0.079 0.000 0.998 152 I CA -0.279 61.025 61.300 0.006 0.000 1.227 152 I CB 1.101 39.015 38.000 -0.142 0.000 1.368 152 I HN 0.482 nan 8.210 nan 0.000 0.466 153 Y N 6.629 126.917 120.300 -0.020 0.000 2.338 153 Y HA 0.394 4.944 4.550 0.000 0.000 0.328 153 Y C 0.025 175.940 175.900 0.024 0.000 0.965 153 Y CA -0.873 57.239 58.100 0.019 0.000 1.208 153 Y CB 1.013 39.459 38.460 -0.023 0.000 1.132 153 Y HN 0.457 nan 8.280 nan 0.000 0.469 154 R N 7.540 128.035 120.500 -0.007 0.000 2.308 154 R HA 0.289 4.629 4.340 0.000 0.000 0.325 154 R C -0.677 175.665 176.300 0.070 0.000 1.161 154 R CA -0.320 55.815 56.100 0.059 0.000 1.022 154 R CB 0.191 30.522 30.300 0.052 0.000 1.091 154 R HN 0.865 nan 8.270 nan 0.000 0.497 155 M N 4.383 124.055 119.600 0.120 0.000 2.211 155 M HA 0.117 4.598 4.480 0.000 0.000 0.356 155 M C 0.541 176.829 176.300 -0.019 0.000 1.216 155 M CA -0.002 55.321 55.300 0.038 0.000 1.134 155 M CB 1.033 33.671 32.600 0.062 0.000 1.564 155 M HN 0.443 nan 8.290 nan 0.000 0.463 156 K N 2.950 123.298 120.400 -0.087 0.000 2.078 156 K HA 0.184 4.504 4.320 0.000 0.000 0.203 156 K C -0.242 176.345 176.600 -0.022 0.000 1.043 156 K CA 0.911 57.179 56.287 -0.032 0.000 0.960 156 K CB 0.166 32.648 32.500 -0.029 0.000 0.761 156 K HN 0.548 nan 8.250 nan 0.000 0.448 157 V N 4.836 124.727 119.914 -0.038 0.000 2.419 157 V HA 0.203 4.323 4.120 0.000 0.000 0.287 157 V C -2.370 173.712 176.094 -0.021 0.000 1.017 157 V CA -1.760 60.529 62.300 -0.020 0.000 0.844 157 V CB 1.931 33.746 31.823 -0.014 0.000 1.011 157 V HN 0.115 nan 8.190 nan 0.000 0.429 158 P HA 0.226 nan 4.420 nan 0.000 0.274 158 P C -0.600 176.699 177.300 -0.002 0.000 1.256 158 P CA -0.580 62.518 63.100 -0.003 0.000 0.795 158 P CB 1.037 32.737 31.700 0.001 0.000 1.038 159 K N 1.298 121.699 120.400 0.001 0.000 2.167 159 K HA 0.292 4.613 4.320 0.000 0.000 0.275 159 K C -0.142 176.463 176.600 0.009 0.000 1.103 159 K CA 0.041 56.331 56.287 0.005 0.000 0.963 159 K CB -0.297 32.205 32.500 0.003 0.000 1.243 159 K HN 0.344 nan 8.250 nan 0.000 0.407 160 I N 2.317 122.898 120.570 0.019 0.000 2.730 160 I HA 0.304 4.474 4.170 0.000 0.000 0.298 160 I C -0.254 175.891 176.117 0.047 0.000 1.089 160 I CA -1.054 60.262 61.300 0.027 0.000 1.041 160 I CB 2.144 40.161 38.000 0.028 0.000 1.235 160 I HN 0.044 nan 8.210 nan 0.000 0.423 161 V N 6.054 125.993 119.914 0.042 0.000 2.448 161 V HA 0.485 4.605 4.120 0.000 0.000 0.295 161 V C -0.319 175.807 176.094 0.055 0.000 1.025 161 V CA -0.565 61.767 62.300 0.052 0.000 0.859 161 V CB 1.960 33.795 31.823 0.021 0.000 0.988 161 V HN 0.394 nan 8.190 nan 0.000 0.431 162 L N 5.818 127.089 121.223 0.081 0.000 2.334 162 L HA 0.615 4.955 4.340 0.000 0.000 0.276 162 L C -0.439 176.438 176.870 0.012 0.000 1.014 162 L CA -0.221 54.650 54.840 0.051 0.000 0.815 162 L CB 1.605 43.679 42.059 0.026 0.000 1.268 162 L HN 0.397 nan 8.230 nan 0.000 0.428 163 L N 4.258 125.457 121.223 -0.041 0.000 2.298 163 L HA 0.571 4.911 4.340 0.000 0.000 0.284 163 L C -0.747 175.921 176.870 -0.337 0.000 1.013 163 L CA -0.351 54.359 54.840 -0.216 0.000 0.824 163 L CB 1.438 43.392 42.059 -0.175 0.000 1.221 163 L HN 0.489 nan 8.230 nan 0.000 0.418 164 I N 2.468 122.792 120.570 -0.410 0.000 2.362 164 I HA 0.208 4.378 4.170 0.000 0.000 0.289 164 I C 0.110 175.952 176.117 -0.458 0.000 0.994 164 I CA -0.251 60.874 61.300 -0.292 0.000 1.158 164 I CB 1.718 39.624 38.000 -0.157 0.000 1.315 164 I HN 0.510 nan 8.210 nan 0.000 0.451 165 F N 4.255 124.225 119.950 0.033 0.000 2.387 165 F HA 0.076 4.603 4.527 0.000 0.000 0.294 165 F C 1.737 177.554 175.800 0.029 0.000 1.093 165 F CA 0.763 58.789 58.000 0.043 0.000 1.420 165 F CB 0.248 39.275 39.000 0.045 0.000 1.086 165 F HN 0.350 nan 8.300 nan 0.000 0.531 166 V N -1.089 118.908 119.914 0.138 0.000 0.375 166 V HA -0.313 3.807 4.120 0.000 0.000 0.092 166 V C 1.797 177.952 176.094 0.101 0.000 2.771 166 V CA 1.152 63.504 62.300 0.088 0.000 3.829 166 V CB -1.706 30.174 31.823 0.095 0.000 1.080 166 V HN 0.333 nan 8.190 nan 0.000 1.138 167 S N 0.611 116.386 115.700 0.126 0.000 2.453 167 S HA 0.368 4.838 4.470 0.000 0.000 0.231 167 S C 1.810 176.446 174.600 0.061 0.000 1.005 167 S CA 1.961 60.215 58.200 0.089 0.000 0.949 167 S CB 0.721 63.965 63.200 0.074 0.000 0.774 167 S HN 2.590 nan 8.310 nan 0.000 0.510 168 G N 0.626 109.459 108.800 0.055 0.000 2.211 168 G HA2 -0.173 3.787 3.960 0.000 0.000 0.201 168 G HA3 -0.173 3.787 3.960 0.000 0.000 0.201 168 G C -0.148 174.756 174.900 0.008 0.000 0.997 168 G CA -0.314 44.758 45.100 -0.047 0.000 0.652 168 G HN 0.521 nan 8.290 nan 0.000 0.500 169 K N 1.032 121.492 120.400 0.100 0.000 2.339 169 K HA 0.503 4.823 4.320 0.000 0.000 0.286 169 K C -0.085 176.673 176.600 0.264 0.000 1.050 169 K CA -0.066 56.304 56.287 0.139 0.000 0.956 169 K CB 1.033 33.590 32.500 0.095 0.000 0.990 169 K HN 0.140 nan 8.250 nan 0.000 0.475 170 I N 3.323 124.005 120.570 0.188 0.000 2.433 170 I HA 0.265 4.435 4.170 0.000 0.000 0.292 170 I C -0.156 176.063 176.117 0.171 0.000 1.001 170 I CA -1.002 60.408 61.300 0.183 0.000 1.119 170 I CB 1.509 39.633 38.000 0.206 0.000 1.289 170 I HN 0.223 nan 8.210 nan 0.000 0.438 171 V N 7.072 127.096 119.914 0.183 0.000 2.417 171 V HA 0.505 4.625 4.120 0.000 0.000 0.291 171 V C 0.030 176.184 176.094 0.099 0.000 1.024 171 V CA -0.506 61.883 62.300 0.148 0.000 0.861 171 V CB 2.201 34.151 31.823 0.212 0.000 0.985 171 V HN 0.456 nan 8.190 nan 0.000 0.436 172 I N 4.878 125.494 120.570 0.077 0.000 2.382 172 I HA 0.497 4.667 4.170 0.000 0.000 0.285 172 I C 0.324 176.466 176.117 0.042 0.000 1.007 172 I CA -0.122 61.218 61.300 0.067 0.000 1.142 172 I CB 1.889 39.938 38.000 0.083 0.000 1.289 172 I HN 0.754 nan 8.210 nan 0.000 0.453 173 T N 0.913 115.488 114.554 0.035 0.000 2.942 173 T HA 0.737 5.088 4.350 0.000 0.000 0.289 173 T C 0.801 175.508 174.700 0.011 0.000 1.044 173 T CA -0.039 62.073 62.100 0.020 0.000 1.023 173 T CB 1.939 70.819 68.868 0.021 0.000 1.123 173 T HN 0.952 nan 8.240 nan 0.000 0.512 174 G N 0.092 108.893 108.800 0.002 0.000 2.175 174 G HA2 0.063 4.024 3.960 0.000 0.000 0.244 174 G HA3 0.063 4.024 3.960 0.000 0.000 0.244 174 G C 0.403 175.296 174.900 -0.012 0.000 0.982 174 G CA -0.007 45.091 45.100 -0.004 0.000 0.641 174 G HN 1.514 nan 8.290 nan 0.000 0.527 175 A N -0.111 122.699 122.820 -0.017 0.000 2.445 175 A HA 0.647 4.967 4.320 0.000 0.000 0.242 175 A C 1.267 178.832 177.584 -0.033 0.000 1.075 175 A CA 0.803 52.823 52.037 -0.029 0.000 0.777 175 A CB 0.423 19.394 19.000 -0.049 0.000 1.013 175 A HN 0.139 nan 8.150 nan 0.000 0.493 176 K N 0.294 120.674 120.400 -0.033 0.000 2.355 176 K HA 0.309 4.629 4.320 0.000 0.000 0.198 176 K C -0.370 176.212 176.600 -0.030 0.000 1.039 176 K CA 0.745 57.013 56.287 -0.033 0.000 1.075 176 K CB 0.199 32.680 32.500 -0.031 0.000 0.870 176 K HN 0.816 nan 8.250 nan 0.000 0.540 177 M N -0.782 118.793 119.600 -0.041 0.000 2.465 177 M HA 0.346 4.826 4.480 0.000 0.000 0.284 177 M C 0.786 177.019 176.300 -0.111 0.000 1.212 177 M CA -0.528 54.742 55.300 -0.049 0.000 0.910 177 M CB 2.839 35.420 32.600 -0.031 0.000 1.725 177 M HN -0.288 nan 8.290 nan 0.000 0.477 178 R N 0.746 121.152 120.500 -0.157 0.000 2.119 178 R HA -0.200 4.140 4.340 0.000 0.000 0.246 178 R C 0.801 176.792 176.300 -0.515 0.000 1.146 178 R CA 2.406 58.286 56.100 -0.366 0.000 0.962 178 R CB -0.000 30.126 30.300 -0.289 0.000 0.863 178 R HN 0.721 nan 8.270 nan 0.000 0.442 179 D N -0.104 120.162 120.400 -0.223 0.000 2.182 179 D HA -0.145 4.496 4.640 0.000 0.000 0.201 179 D C 1.604 177.881 176.300 -0.038 0.000 0.986 179 D CA 1.187 55.145 54.000 -0.070 0.000 0.847 179 D CB 0.004 40.812 40.800 0.013 0.000 0.942 179 D HN 0.420 nan 8.370 nan 0.000 0.467 180 E N -0.520 119.640 120.200 -0.067 0.000 2.072 180 E HA -0.092 4.258 4.350 0.000 0.000 0.190 180 E C 1.990 178.582 176.600 -0.013 0.000 0.982 180 E CA 1.157 57.542 56.400 -0.025 0.000 0.803 180 E CB 0.018 29.700 29.700 -0.030 0.000 0.755 180 E HN 0.186 nan 8.360 nan 0.000 0.453 181 T N 0.689 115.192 114.554 -0.086 0.000 2.684 181 T HA -0.183 4.168 4.350 0.000 0.000 0.267 181 T C 1.538 176.311 174.700 0.123 0.000 1.036 181 T CA 1.323 63.397 62.100 -0.044 0.000 1.148 181 T CB -0.370 68.392 68.868 -0.177 0.000 0.863 181 T HN 0.164 nan 8.240 nan 0.000 0.436 182 Y N 1.473 121.829 120.300 0.093 0.000 2.163 182 Y HA 0.039 4.589 4.550 0.000 0.000 0.288 182 Y C 2.513 178.500 175.900 0.144 0.000 1.136 182 Y CA 0.138 58.325 58.100 0.145 0.000 1.147 182 Y CB -0.720 37.807 38.460 0.111 0.000 0.987 182 Y HN 0.082 nan 8.280 nan 0.000 0.509 183 K N 0.473 121.013 120.400 0.233 0.000 2.057 183 K HA -0.169 4.151 4.320 0.000 0.000 0.207 183 K C 2.241 178.904 176.600 0.105 0.000 1.049 183 K CA 1.180 57.545 56.287 0.130 0.000 0.931 183 K CB -0.275 32.266 32.500 0.068 0.000 0.714 183 K HN 0.266 nan 8.250 nan 0.000 0.440 184 A N 0.885 123.766 122.820 0.103 0.000 1.883 184 A HA -0.209 4.112 4.320 0.000 0.000 0.217 184 A C 2.037 179.666 177.584 0.074 0.000 1.186 184 A CA 1.632 53.706 52.037 0.062 0.000 0.624 184 A CB -0.887 18.151 19.000 0.063 0.000 0.822 184 A HN 0.502 nan 8.150 nan 0.000 0.444 185 F N 0.671 120.643 119.950 0.038 0.000 2.186 185 F HA -0.108 4.419 4.527 0.000 0.000 0.299 185 F C 2.176 178.017 175.800 0.067 0.000 1.090 185 F CA 1.882 59.909 58.000 0.045 0.000 1.307 185 F CB -0.002 39.044 39.000 0.077 0.000 1.019 185 F HN 0.195 nan 8.300 nan 0.000 0.489 186 E N 0.603 120.848 120.200 0.075 0.000 2.072 186 E HA -0.196 4.154 4.350 0.000 0.000 0.191 186 E C 1.882 178.437 176.600 -0.074 0.000 0.985 186 E CA 1.394 57.791 56.400 -0.005 0.000 0.801 186 E CB -0.771 28.980 29.700 0.086 0.000 0.750 186 E HN 0.631 nan 8.360 nan 0.000 0.452 187 N N 0.246 118.905 118.700 -0.069 0.000 2.166 187 N HA -0.149 4.591 4.740 0.000 0.000 0.186 187 N C 1.730 177.136 175.510 -0.173 0.000 1.019 187 N CA 0.608 53.602 53.050 -0.094 0.000 0.856 187 N CB -0.032 38.405 38.487 -0.084 0.000 0.993 187 N HN 0.020 nan 8.380 nan 0.000 0.426 188 I N -0.114 120.297 120.570 -0.266 0.000 3.419 188 I HA -0.064 4.106 4.170 0.000 0.000 0.286 188 I C 1.502 177.420 176.117 -0.332 0.000 1.268 188 I CA 0.216 61.297 61.300 -0.364 0.000 1.414 188 I CB -0.178 37.542 38.000 -0.468 0.000 1.074 188 I HN 0.103 nan 8.210 nan 0.000 0.457 189 Y N 2.599 122.603 120.300 -0.495 0.000 2.128 189 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 189 Y C -0.694 175.107 175.900 -0.165 0.000 1.154 189 Y CA 1.863 59.694 58.100 -0.447 0.000 1.149 189 Y CB -1.777 36.351 38.460 -0.553 0.000 0.976 189 Y HN 0.187 nan 8.280 nan 0.000 0.505 190 P HA -0.208 nan 4.420 nan 0.000 0.216 190 P C 1.966 179.168 177.300 -0.164 0.000 1.153 190 P CA 2.289 65.286 63.100 -0.171 0.000 0.858 190 P CB -0.072 31.594 31.700 -0.057 0.000 0.789 191 V N -0.634 119.206 119.914 -0.124 0.000 2.343 191 V HA -0.230 3.890 4.120 0.000 0.000 0.247 191 V C 2.433 178.553 176.094 0.044 0.000 1.051 191 V CA 1.657 63.948 62.300 -0.014 0.000 1.036 191 V CB -1.324 30.390 31.823 -0.182 0.000 0.654 191 V HN 0.075 nan 8.190 nan 0.000 0.451 192 L N -0.066 121.090 121.223 -0.111 0.000 2.046 192 L HA -0.138 4.202 4.340 0.000 0.000 0.208 192 L C 2.633 179.578 176.870 0.126 0.000 1.077 192 L CA 1.663 56.495 54.840 -0.012 0.000 0.747 192 L CB -0.768 41.210 42.059 -0.135 0.000 0.896 192 L HN 0.316 nan 8.230 nan 0.000 0.432 193 S N -0.324 115.304 115.700 -0.119 0.000 2.356 193 S HA -0.249 4.221 4.470 0.000 0.000 0.223 193 S C 1.869 176.350 174.600 -0.199 0.000 1.032 193 S CA 1.508 59.593 58.200 -0.191 0.000 1.005 193 S CB -0.317 62.673 63.200 -0.350 0.000 0.867 193 S HN 0.452 nan 8.310 nan 0.000 0.449 194 E N 0.233 120.325 120.200 -0.180 0.000 2.171 194 E HA -0.165 4.185 4.350 0.000 0.000 0.197 194 E C 0.308 176.578 176.600 -0.550 0.000 0.997 194 E CA 0.993 57.193 56.400 -0.334 0.000 0.810 194 E CB -0.076 29.424 29.700 -0.334 0.000 0.738 194 E HN 0.570 nan 8.360 nan 0.000 0.467 195 F N 0.435 120.367 119.950 -0.030 0.000 2.684 195 F HA 0.257 4.784 4.527 0.000 0.000 0.298 195 F C 0.733 176.540 175.800 0.011 0.000 1.120 195 F CA -0.451 57.545 58.000 -0.007 0.000 1.332 195 F CB 0.352 39.351 39.000 -0.002 0.000 0.986 195 F HN -0.181 nan 8.300 nan 0.000 0.524 196 R N 1.984 122.504 120.500 0.033 0.000 2.491 196 R HA 0.134 4.474 4.340 0.000 0.000 0.283 196 R C -0.044 176.235 176.300 -0.036 0.000 1.072 196 R CA -0.319 55.773 56.100 -0.013 0.000 1.048 196 R CB 0.495 30.480 30.300 -0.525 0.000 0.983 196 R HN 0.113 nan 8.270 nan 0.000 0.450 197 K N 6.068 126.491 120.400 0.037 0.000 2.110 197 K HA 0.098 4.418 4.320 0.000 0.000 0.260 197 K C 0.022 176.602 176.600 -0.033 0.000 1.126 197 K CA -0.319 55.978 56.287 0.018 0.000 1.005 197 K CB 0.108 32.641 32.500 0.054 0.000 1.336 197 K HN 0.480 nan 8.250 nan 0.000 0.369 198 I N 3.236 123.756 120.570 -0.083 0.000 3.214 198 I HA -0.254 3.917 4.170 0.000 0.000 0.332 198 I C 0.996 177.064 176.117 -0.081 0.000 1.225 198 I CA 1.267 62.497 61.300 -0.117 0.000 1.453 198 I CB -1.456 36.479 38.000 -0.108 0.000 1.321 198 I HN 0.775 nan 8.210 nan 0.000 0.518 199 Q N 0.000 119.736 119.800 -0.107 0.000 2.315 199 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 199 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 199 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 199 Q HN 0.000 nan 8.270 nan 0.000 0.481