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 2dd9_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTFKIESRIH GNLNGEKFEL VGGGVGEEGR LEIEMKTKDK PLAFSPFLLS DATA SEQUENCE TCMXXXFYHF ASFPKGTKNI YLHAATNGGY TNTRKEIYED GGILEVNFRY DATA SEQUENCE TYEFNKIIGD VECIGHGFPS QSPIFKDTIV KSCPTVDLML PMSGNIIASS DATA SEQUENCE YARAFQLKDG SFYTAEVKNN IDFKNPIHES FSKSGPMFTH RRVEETHTKE DATA SEQUENCE NLAMVEYQQV FNSAPRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.729 174.700 0.049 0.000 1.109 2 T CA 0.000 62.129 62.100 0.048 0.000 1.349 2 T CB 0.000 69.082 68.868 0.357 0.000 0.612 3 T N 2.985 117.412 114.554 -0.212 0.000 2.770 3 T HA 0.675 5.025 4.350 0.000 0.000 0.297 3 T C -0.630 173.898 174.700 -0.286 0.000 0.997 3 T CA -0.332 61.697 62.100 -0.118 0.000 0.949 3 T CB 0.105 68.912 68.868 -0.102 0.000 0.941 3 T HN 0.379 nan 8.240 nan 0.000 0.457 4 F N 2.000 121.936 119.950 -0.023 0.000 2.523 4 F HA 0.578 5.105 4.527 0.000 0.000 0.329 4 F C 0.642 176.383 175.800 -0.098 0.000 1.061 4 F CA -1.518 56.472 58.000 -0.015 0.000 0.967 4 F CB 1.035 40.132 39.000 0.162 0.000 1.218 4 F HN 0.052 nan 8.300 nan 0.000 0.480 5 K N 2.193 122.653 120.400 0.100 0.000 2.144 5 K HA 0.580 4.900 4.320 0.000 0.000 0.270 5 K C -0.603 175.990 176.600 -0.011 0.000 1.005 5 K CA -0.205 56.084 56.287 0.004 0.000 0.932 5 K CB 1.355 33.858 32.500 0.005 0.000 1.021 5 K HN 0.562 nan 8.250 nan 0.000 0.462 6 I N 1.410 121.915 120.570 -0.109 0.000 2.569 6 I HA 0.297 4.467 4.170 0.000 0.000 0.296 6 I C -0.042 176.023 176.117 -0.086 0.000 1.028 6 I CA -0.564 60.618 61.300 -0.197 0.000 1.082 6 I CB 1.979 39.702 38.000 -0.462 0.000 1.264 6 I HN 0.384 nan 8.210 nan 0.000 0.429 7 E N 3.214 123.415 120.200 0.001 0.000 2.340 7 E HA 0.657 5.007 4.350 0.000 0.000 0.273 7 E C -1.466 175.256 176.600 0.205 0.000 0.891 7 E CA -0.650 55.796 56.400 0.077 0.000 0.757 7 E CB 2.734 32.472 29.700 0.064 0.000 1.231 7 E HN 0.483 nan 8.360 nan 0.000 0.439 8 S N 1.538 117.350 115.700 0.187 0.000 2.565 8 S HA 0.592 5.062 4.470 0.000 0.000 0.269 8 S C -1.813 172.863 174.600 0.126 0.000 1.153 8 S CA -0.763 57.570 58.200 0.223 0.000 0.835 8 S CB 1.535 64.953 63.200 0.362 0.000 1.122 8 S HN 0.505 nan 8.310 nan 0.000 0.462 9 R N 3.173 123.729 120.500 0.093 0.000 2.538 9 R HA 0.641 4.981 4.340 0.000 0.000 0.292 9 R C -1.742 174.598 176.300 0.067 0.000 1.008 9 R CA -0.521 55.628 56.100 0.082 0.000 0.896 9 R CB 0.881 31.226 30.300 0.075 0.000 1.187 9 R HN 0.674 nan 8.270 nan 0.000 0.440 10 I N 4.864 125.473 120.570 0.064 0.000 2.378 10 I HA 0.363 4.533 4.170 0.000 0.000 0.291 10 I C -0.712 175.402 176.117 -0.004 0.000 0.992 10 I CA -0.916 60.377 61.300 -0.012 0.000 1.154 10 I CB 1.540 39.590 38.000 0.082 0.000 1.315 10 I HN 0.787 nan 8.210 nan 0.000 0.448 11 H N 3.543 122.505 119.070 -0.181 0.000 2.851 11 H HA 0.951 5.508 4.556 0.000 0.000 0.372 11 H C -0.361 174.678 175.328 -0.481 0.000 1.158 11 H CA -0.749 55.104 56.048 -0.325 0.000 1.159 11 H CB 2.063 31.695 29.762 -0.217 0.000 1.757 11 H HN 0.756 nan 8.280 nan 0.000 0.546 12 G N 1.242 109.628 108.800 -0.690 0.000 2.404 12 G HA2 0.313 4.273 3.960 0.000 0.000 0.253 12 G HA3 0.313 4.273 3.960 0.000 0.000 0.253 12 G C -1.839 172.654 174.900 -0.678 0.000 1.253 12 G CA -0.610 44.129 45.100 -0.601 0.000 0.917 12 G HN 1.193 nan 8.290 nan 0.000 0.480 13 N N -1.677 116.858 118.700 -0.275 0.000 2.598 13 N HA 0.627 5.367 4.740 0.000 0.000 0.263 13 N C -1.692 174.008 175.510 0.317 0.000 1.254 13 N CA -0.789 52.314 53.050 0.088 0.000 0.863 13 N CB 2.132 40.651 38.487 0.052 0.000 1.586 13 N HN 0.901 nan 8.380 nan 0.000 0.491 14 L N 1.614 123.058 121.223 0.370 0.000 2.372 14 L HA 0.572 4.912 4.340 0.000 0.000 0.274 14 L C -0.670 176.319 176.870 0.198 0.000 0.988 14 L CA -0.328 54.606 54.840 0.156 0.000 0.833 14 L CB 0.881 42.752 42.059 -0.313 0.000 1.236 14 L HN 0.801 nan 8.230 nan 0.000 0.410 15 N N 3.985 122.823 118.700 0.230 0.000 2.735 15 N HA -0.203 4.537 4.740 0.000 0.000 0.248 15 N C 0.768 176.378 175.510 0.166 0.000 1.083 15 N CA 1.485 54.673 53.050 0.230 0.000 0.703 15 N CB -1.113 37.544 38.487 0.284 0.000 1.005 15 N HN 1.142 nan 8.380 nan 0.000 0.550 16 G N -1.171 107.717 108.800 0.147 0.000 2.217 16 G HA2 -0.337 3.623 3.960 0.000 0.000 0.246 16 G HA3 -0.337 3.623 3.960 0.000 0.000 0.246 16 G C -0.184 174.784 174.900 0.114 0.000 0.990 16 G CA 0.396 45.560 45.100 0.107 0.000 0.627 16 G HN 0.639 nan 8.290 nan 0.000 0.522 17 E N 1.226 121.526 120.200 0.168 0.000 2.134 17 E HA 0.495 4.845 4.350 0.000 0.000 0.278 17 E C 0.333 177.079 176.600 0.243 0.000 0.959 17 E CA -0.751 55.759 56.400 0.183 0.000 0.783 17 E CB 0.524 30.346 29.700 0.204 0.000 1.095 17 E HN 0.333 nan 8.360 nan 0.000 0.399 18 K N 3.289 123.778 120.400 0.148 0.000 2.258 18 K HA 0.256 4.576 4.320 0.000 0.000 0.264 18 K C -0.334 176.383 176.600 0.196 0.000 1.007 18 K CA 0.039 56.373 56.287 0.077 0.000 0.941 18 K CB 0.426 32.926 32.500 -0.000 0.000 0.966 18 K HN 0.352 nan 8.250 nan 0.000 0.480 19 F N -1.586 118.419 119.950 0.091 0.000 2.686 19 F HA 0.556 5.083 4.527 0.000 0.000 0.311 19 F C -1.123 174.711 175.800 0.058 0.000 1.128 19 F CA -1.103 56.938 58.000 0.068 0.000 0.946 19 F CB 1.715 40.772 39.000 0.096 0.000 1.336 19 F HN 0.489 nan 8.300 nan 0.000 0.457 20 E N 1.809 122.140 120.200 0.218 0.000 2.335 20 E HA 0.640 4.990 4.350 0.000 0.000 0.280 20 E C -2.399 174.289 176.600 0.145 0.000 0.918 20 E CA -0.703 55.767 56.400 0.118 0.000 0.765 20 E CB 2.472 32.195 29.700 0.038 0.000 1.218 20 E HN 0.766 nan 8.360 nan 0.000 0.425 21 L N 3.171 124.476 121.223 0.136 0.000 2.388 21 L HA 0.685 5.025 4.340 0.000 0.000 0.264 21 L C -0.777 176.136 176.870 0.072 0.000 0.998 21 L CA -0.933 53.962 54.840 0.091 0.000 0.817 21 L CB 2.004 44.117 42.059 0.091 0.000 1.338 21 L HN 0.439 nan 8.230 nan 0.000 0.414 22 V N -1.328 118.617 119.914 0.052 0.000 3.007 22 V HA 1.126 5.246 4.120 0.000 0.000 0.311 22 V C -0.228 175.894 176.094 0.045 0.000 1.120 22 V CA 0.093 62.422 62.300 0.049 0.000 0.980 22 V CB 1.361 33.204 31.823 0.034 0.000 1.033 22 V HN 1.020 nan 8.190 nan 0.000 0.429 23 G N 0.517 109.349 108.800 0.053 0.000 2.360 23 G HA2 0.826 4.786 3.960 0.000 0.000 0.276 23 G HA3 0.826 4.786 3.960 0.000 0.000 0.276 23 G C -0.319 174.611 174.900 0.051 0.000 1.256 23 G CA 0.267 45.394 45.100 0.045 0.000 0.890 23 G HN 2.203 nan 8.290 nan 0.000 0.486 24 G N -2.613 106.207 108.800 0.034 0.000 2.341 24 G HA2 0.887 4.847 3.960 0.000 0.000 0.299 24 G HA3 0.887 4.847 3.960 0.000 0.000 0.299 24 G C -0.051 174.831 174.900 -0.030 0.000 1.274 24 G CA 1.208 46.312 45.100 0.008 0.000 0.853 24 G HN 2.402 nan 8.290 nan 0.000 0.493 25 G N -2.153 106.601 108.800 -0.078 0.000 2.498 25 G HA2 0.713 4.673 3.960 0.000 0.000 0.181 25 G HA3 0.713 4.673 3.960 0.000 0.000 0.181 25 G C -1.052 173.754 174.900 -0.157 0.000 1.169 25 G CA 1.051 46.090 45.100 -0.103 0.000 0.992 25 G HN 2.192 nan 8.290 nan 0.000 0.490 26 V N -2.427 117.361 119.914 -0.211 0.000 3.114 26 V HA 1.043 5.163 4.120 0.000 0.000 0.308 26 V C 0.046 175.864 176.094 -0.459 0.000 1.168 26 V CA 0.119 62.262 62.300 -0.262 0.000 1.015 26 V CB 1.464 33.190 31.823 -0.161 0.000 1.050 26 V HN 2.254 nan 8.190 nan 0.000 0.433 27 G N 1.516 109.934 108.800 -0.638 0.000 2.660 27 G HA2 0.819 4.780 3.960 0.000 0.000 0.294 27 G HA3 0.819 4.780 3.960 0.000 0.000 0.294 27 G C -1.328 173.313 174.900 -0.432 0.000 1.369 27 G CA -0.185 44.252 45.100 -1.104 0.000 0.912 27 G HN 1.347 nan 8.290 nan 0.000 0.479 28 E N -0.796 119.339 120.200 -0.109 0.000 2.454 28 E HA 0.342 4.692 4.350 0.000 0.000 0.279 28 E C -0.929 175.908 176.600 0.394 0.000 1.029 28 E CA -0.925 55.640 56.400 0.276 0.000 0.831 28 E CB 1.554 31.332 29.700 0.130 0.000 1.405 28 E HN 0.440 nan 8.360 nan 0.000 0.463 29 E N 0.001 120.424 120.200 0.371 0.000 2.614 29 E HA 0.092 4.442 4.350 0.000 0.000 0.245 29 E C 0.606 177.370 176.600 0.273 0.000 1.039 29 E CA 1.501 58.099 56.400 0.330 0.000 0.948 29 E CB -0.498 29.360 29.700 0.263 0.000 0.937 29 E HN 0.825 nan 8.360 nan 0.000 0.498 30 G N 4.351 113.327 108.800 0.293 0.000 2.199 30 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 30 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 30 G C 0.277 175.310 174.900 0.222 0.000 0.982 30 G CA 0.392 45.644 45.100 0.253 0.000 0.632 30 G HN 0.627 nan 8.290 nan 0.000 0.529 31 R N -0.402 120.184 120.500 0.144 0.000 2.561 31 R HA 0.615 4.955 4.340 0.000 0.000 0.266 31 R C -1.412 174.796 176.300 -0.154 0.000 1.091 31 R CA -0.637 55.423 56.100 -0.067 0.000 0.927 31 R CB 1.196 31.436 30.300 -0.101 0.000 1.240 31 R HN 0.822 nan 8.270 nan 0.000 0.449 32 L N -0.402 120.681 121.223 -0.233 0.000 2.376 32 L HA 0.732 5.072 4.340 0.000 0.000 0.258 32 L C -1.267 175.463 176.870 -0.233 0.000 1.013 32 L CA -0.599 54.059 54.840 -0.303 0.000 0.822 32 L CB 2.169 44.067 42.059 -0.269 0.000 1.388 32 L HN 0.741 nan 8.230 nan 0.000 0.413 33 E N 1.735 121.805 120.200 -0.216 0.000 2.292 33 E HA 0.756 5.106 4.350 0.000 0.000 0.272 33 E C -1.886 174.652 176.600 -0.103 0.000 0.881 33 E CA -0.732 55.588 56.400 -0.134 0.000 0.754 33 E CB 2.629 32.258 29.700 -0.118 0.000 1.201 33 E HN 0.851 nan 8.360 nan 0.000 0.425 34 I N 2.275 122.824 120.570 -0.035 0.000 2.827 34 I HA 0.407 4.577 4.170 0.000 0.000 0.298 34 I C -1.753 174.382 176.117 0.031 0.000 1.235 34 I CA -0.363 60.935 61.300 -0.004 0.000 1.021 34 I CB 1.970 39.999 38.000 0.047 0.000 1.259 34 I HN 0.590 nan 8.210 nan 0.000 0.427 35 E N 7.189 127.405 120.200 0.027 0.000 2.272 35 E HA 0.644 4.994 4.350 0.000 0.000 0.269 35 E C -1.482 175.139 176.600 0.035 0.000 0.877 35 E CA -0.816 55.603 56.400 0.033 0.000 0.755 35 E CB 2.768 32.478 29.700 0.016 0.000 1.192 35 E HN 0.492 nan 8.360 nan 0.000 0.422 36 M N 2.014 121.631 119.600 0.029 0.000 2.575 36 M HA 0.409 4.889 4.480 0.000 0.000 0.284 36 M C -1.225 175.074 176.300 -0.001 0.000 1.253 36 M CA -0.893 54.421 55.300 0.023 0.000 0.861 36 M CB 2.854 35.476 32.600 0.037 0.000 1.733 36 M HN 0.348 nan 8.290 nan 0.000 0.462 37 K N -0.180 120.221 120.400 0.001 0.000 2.385 37 K HA 0.727 5.047 4.320 0.000 0.000 0.248 37 K C -0.699 175.897 176.600 -0.007 0.000 0.955 37 K CA -0.787 55.492 56.287 -0.013 0.000 0.816 37 K CB 1.886 34.382 32.500 -0.008 0.000 1.250 37 K HN 0.698 nan 8.250 nan 0.000 0.434 38 T N -0.197 114.343 114.554 -0.023 0.000 2.899 38 T HA 0.233 4.583 4.350 0.000 0.000 0.295 38 T C -0.140 174.563 174.700 0.006 0.000 1.033 38 T CA -0.746 61.350 62.100 -0.006 0.000 1.084 38 T CB 0.680 69.525 68.868 -0.038 0.000 0.979 38 T HN 0.448 nan 8.240 nan 0.000 0.532 39 K N 1.878 122.292 120.400 0.024 0.000 2.159 39 K HA 0.236 4.556 4.320 0.000 0.000 0.266 39 K C 0.171 176.780 176.600 0.015 0.000 0.975 39 K CA -0.470 55.827 56.287 0.016 0.000 0.865 39 K CB 1.349 33.861 32.500 0.019 0.000 1.087 39 K HN 0.836 nan 8.250 nan 0.000 0.446 40 D N 0.274 120.678 120.400 0.006 0.000 2.845 40 D HA -0.241 4.399 4.640 0.000 0.000 0.167 40 D C 0.039 176.340 176.300 0.003 0.000 1.672 40 D CA 1.914 55.917 54.000 0.005 0.000 1.924 40 D CB -0.424 40.381 40.800 0.009 0.000 1.372 40 D HN 0.788 nan 8.370 nan 0.000 0.423 41 K N -0.696 119.705 120.400 0.002 0.000 2.579 41 K HA 0.616 4.936 4.320 0.000 0.000 0.284 41 K C -3.245 173.338 176.600 -0.029 0.000 0.990 41 K CA -1.471 54.811 56.287 -0.008 0.000 0.880 41 K CB 2.720 35.222 32.500 0.003 0.000 1.488 41 K HN -0.176 nan 8.250 nan 0.000 0.425 42 P HA 0.149 nan 4.420 nan 0.000 0.276 42 P C -0.276 176.938 177.300 -0.143 0.000 1.252 42 P CA -0.548 62.497 63.100 -0.091 0.000 0.802 42 P CB 0.648 32.301 31.700 -0.079 0.000 1.035 43 L N 0.881 121.947 121.223 -0.262 0.000 2.483 43 L HA 0.095 4.435 4.340 0.000 0.000 0.276 43 L C 1.696 178.343 176.870 -0.373 0.000 1.213 43 L CA -0.169 54.378 54.840 -0.488 0.000 0.843 43 L CB 0.173 41.724 42.059 -0.847 0.000 1.107 43 L HN 0.457 nan 8.230 nan 0.000 0.487 44 A N 3.545 126.177 122.820 -0.313 0.000 2.307 44 A HA 0.269 4.589 4.320 0.000 0.000 0.218 44 A C 0.051 177.723 177.584 0.147 0.000 1.228 44 A CA 0.087 52.124 52.037 0.000 0.000 0.857 44 A CB -0.426 18.682 19.000 0.180 0.000 0.897 44 A HN 0.619 nan 8.150 nan 0.000 0.495 45 F N -4.071 115.832 119.950 -0.077 0.000 2.789 45 F HA 0.665 5.192 4.527 0.000 0.000 0.319 45 F C -0.014 175.646 175.800 -0.234 0.000 1.168 45 F CA -1.245 56.641 58.000 -0.189 0.000 0.934 45 F CB 0.599 39.342 39.000 -0.428 0.000 1.375 45 F HN -0.243 nan 8.300 nan 0.000 0.480 46 S N 2.858 118.545 115.700 -0.021 0.000 2.544 46 S HA 0.180 4.650 4.470 0.000 0.000 0.290 46 S C -1.236 173.331 174.600 -0.055 0.000 1.276 46 S CA -0.847 57.332 58.200 -0.036 0.000 1.075 46 S CB 0.376 63.542 63.200 -0.056 0.000 0.849 46 S HN 0.563 nan 8.310 nan 0.000 0.494 47 P HA -0.069 nan 4.420 nan 0.000 0.223 47 P C 0.980 178.123 177.300 -0.261 0.000 1.151 47 P CA 1.000 63.892 63.100 -0.347 0.000 0.787 47 P CB -0.083 31.328 31.700 -0.481 0.000 0.788 48 F N -0.243 119.698 119.950 -0.015 0.000 2.333 48 F HA -0.084 4.443 4.527 0.000 0.000 0.300 48 F C 2.257 178.122 175.800 0.108 0.000 1.083 48 F CA 0.690 58.761 58.000 0.119 0.000 1.395 48 F CB -1.172 37.806 39.000 -0.037 0.000 1.056 48 F HN -0.134 nan 8.300 nan 0.000 0.529 49 L N -0.260 121.029 121.223 0.110 0.000 2.362 49 L HA -0.072 4.269 4.340 0.000 0.000 0.219 49 L C 1.486 178.490 176.870 0.223 0.000 1.134 49 L CA 1.614 56.546 54.840 0.153 0.000 0.807 49 L CB -0.419 41.572 42.059 -0.113 0.000 0.927 49 L HN 0.141 nan 8.230 nan 0.000 0.447 50 L N -2.001 119.305 121.223 0.139 0.000 2.607 50 L HA 0.118 4.458 4.340 0.000 0.000 0.228 50 L C 2.092 179.053 176.870 0.152 0.000 1.123 50 L CA -0.026 54.880 54.840 0.110 0.000 0.890 50 L CB -0.262 41.789 42.059 -0.013 0.000 1.103 50 L HN 0.076 nan 8.230 nan 0.000 0.468 51 S N 0.360 116.204 115.700 0.241 0.000 2.359 51 S HA -0.200 4.270 4.470 0.000 0.000 0.224 51 S C 2.152 176.921 174.600 0.281 0.000 1.035 51 S CA 2.252 60.630 58.200 0.296 0.000 1.018 51 S CB -0.294 63.150 63.200 0.407 0.000 0.876 51 S HN 0.647 nan 8.310 nan 0.000 0.448 52 T N -1.158 113.578 114.554 0.303 0.000 3.035 52 T HA -0.025 4.326 4.350 0.000 0.000 0.268 52 T C 1.788 176.700 174.700 0.354 0.000 1.109 52 T CA 1.047 63.326 62.100 0.299 0.000 1.119 52 T CB -0.844 68.205 68.868 0.302 0.000 0.900 52 T HN 0.412 nan 8.240 nan 0.000 0.503 53 C N 0.809 120.299 119.300 0.317 0.000 2.495 53 C HA 0.435 4.895 4.460 0.000 0.000 0.275 53 C C 1.612 176.773 174.990 0.284 0.000 1.392 53 C CA -0.545 58.650 59.018 0.294 0.000 1.766 53 C CB -1.128 26.695 27.740 0.138 0.000 1.933 53 C HN 0.572 nan 8.230 nan 0.000 0.519 59 Y N -0.493 119.673 120.300 -0.223 0.000 2.403 59 Y HA -0.233 4.317 4.550 0.000 0.000 0.291 59 Y C 1.922 177.555 175.900 -0.446 0.000 1.143 59 Y CA 0.938 58.695 58.100 -0.573 0.000 1.257 59 Y CB -0.099 37.508 38.460 -1.422 0.000 0.984 59 Y HN 0.646 nan 8.280 nan 0.000 0.550 60 H N -1.140 117.779 119.070 -0.251 0.000 2.426 60 H HA -0.182 4.374 4.556 0.000 0.000 0.298 60 H C 0.926 176.010 175.328 -0.406 0.000 1.107 60 H CA 1.387 57.226 56.048 -0.349 0.000 1.298 60 H CB -0.861 28.434 29.762 -0.778 0.000 1.377 60 H HN 0.298 nan 8.280 nan 0.000 0.519 61 F N 0.694 120.803 119.950 0.266 0.000 2.757 61 F HA 0.387 4.914 4.527 0.000 0.000 0.292 61 F C 1.032 176.959 175.800 0.212 0.000 1.204 61 F CA -0.348 57.768 58.000 0.193 0.000 1.417 61 F CB -0.069 39.006 39.000 0.125 0.000 1.001 61 F HN 0.123 nan 8.300 nan 0.000 0.508 62 A N 0.272 123.301 122.820 0.350 0.000 2.295 62 A HA 0.607 4.927 4.320 0.000 0.000 0.318 62 A C 0.264 178.061 177.584 0.355 0.000 1.134 62 A CA -0.570 51.636 52.037 0.282 0.000 0.827 62 A CB 0.453 19.545 19.000 0.154 0.000 1.136 62 A HN 0.244 nan 8.150 nan 0.000 0.493 63 S N 0.698 116.545 115.700 0.244 0.000 2.525 63 S HA 0.734 5.204 4.470 0.000 0.000 0.278 63 S C -0.698 174.026 174.600 0.206 0.000 1.234 63 S CA -0.289 58.076 58.200 0.274 0.000 1.058 63 S CB 0.303 63.620 63.200 0.194 0.000 0.983 63 S HN 0.368 nan 8.310 nan 0.000 0.495 64 F N 1.570 121.588 119.950 0.114 0.000 2.470 64 F HA 0.588 5.115 4.527 0.000 0.000 0.329 64 F C -2.092 173.756 175.800 0.079 0.000 1.072 64 F CA -2.152 55.907 58.000 0.098 0.000 0.989 64 F CB 0.713 39.753 39.000 0.067 0.000 1.193 64 F HN 0.410 nan 8.300 nan 0.000 0.481 65 P HA 0.069 nan 4.420 nan 0.000 0.269 65 P C -0.950 176.428 177.300 0.130 0.000 1.209 65 P CA -0.568 62.616 63.100 0.140 0.000 0.776 65 P CB 0.487 32.249 31.700 0.104 0.000 0.876 66 K N 1.347 121.799 120.400 0.086 0.000 2.489 66 K HA 0.239 4.559 4.320 0.000 0.000 0.278 66 K C 1.145 177.774 176.600 0.048 0.000 1.000 66 K CA 1.016 57.340 56.287 0.062 0.000 1.012 66 K CB -0.577 31.950 32.500 0.044 0.000 0.903 66 K HN 0.739 nan 8.250 nan 0.000 0.485 67 G N 2.400 111.220 108.800 0.033 0.000 2.213 67 G HA2 -0.210 3.750 3.960 0.000 0.000 0.236 67 G HA3 -0.210 3.750 3.960 0.000 0.000 0.236 67 G C -0.148 174.762 174.900 0.016 0.000 0.991 67 G CA 0.269 45.380 45.100 0.019 0.000 0.629 67 G HN 0.651 nan 8.290 nan 0.000 0.517 68 T N 1.083 115.663 114.554 0.043 0.000 2.812 68 T HA 0.563 4.913 4.350 0.000 0.000 0.282 68 T C -0.119 174.551 174.700 -0.050 0.000 0.990 68 T CA -0.457 61.675 62.100 0.055 0.000 0.960 68 T CB 2.373 71.353 68.868 0.187 0.000 0.948 68 T HN 0.439 nan 8.240 nan 0.000 0.438 69 K N 2.615 122.849 120.400 -0.277 0.000 2.237 69 K HA 0.162 4.482 4.320 0.000 0.000 0.270 69 K C 0.508 176.601 176.600 -0.845 0.000 1.015 69 K CA -0.639 55.323 56.287 -0.543 0.000 0.949 69 K CB 0.467 32.375 32.500 -0.987 0.000 0.976 69 K HN 0.493 nan 8.250 nan 0.000 0.472 70 N N 4.832 122.959 118.700 -0.955 0.000 2.416 70 N HA -0.054 4.686 4.740 0.000 0.000 0.271 70 N C 1.072 176.026 175.510 -0.928 0.000 1.245 70 N CA 0.111 52.243 53.050 -1.530 0.000 0.940 70 N CB 0.214 38.304 38.487 -0.661 0.000 1.175 70 N HN 0.643 nan 8.380 nan 0.000 0.483 71 I N 1.688 121.626 120.570 -1.054 0.000 2.614 71 I HA -0.192 3.978 4.170 0.000 0.000 0.258 71 I C 0.737 176.595 176.117 -0.432 0.000 1.189 71 I CA 0.902 61.796 61.300 -0.677 0.000 1.462 71 I CB -0.385 37.066 38.000 -0.915 0.000 1.092 71 I HN 0.325 nan 8.210 nan 0.000 0.442 72 Y N 1.335 121.521 120.300 -0.190 0.000 2.243 72 Y HA 0.048 4.598 4.550 0.000 0.000 0.293 72 Y C 2.530 178.403 175.900 -0.046 0.000 1.124 72 Y CA 0.782 58.759 58.100 -0.205 0.000 1.159 72 Y CB -0.354 37.865 38.460 -0.401 0.000 1.008 72 Y HN 0.049 nan 8.280 nan 0.000 0.527 73 L N -0.576 120.672 121.223 0.040 0.000 2.093 73 L HA -0.242 4.098 4.340 0.000 0.000 0.208 73 L C 2.600 179.458 176.870 -0.020 0.000 1.085 73 L CA 1.449 56.284 54.840 -0.009 0.000 0.755 73 L CB -0.642 41.379 42.059 -0.064 0.000 0.904 73 L HN 0.465 nan 8.230 nan 0.000 0.435 74 H N 0.359 119.361 119.070 -0.114 0.000 2.357 74 H HA -0.131 4.425 4.556 0.000 0.000 0.301 74 H C 2.109 177.433 175.328 -0.008 0.000 1.082 74 H CA 1.405 57.409 56.048 -0.073 0.000 1.342 74 H CB 0.408 30.111 29.762 -0.098 0.000 1.389 74 H HN 0.316 nan 8.280 nan 0.000 0.511 75 A N 1.250 124.072 122.820 0.004 0.000 1.972 75 A HA -0.066 4.254 4.320 0.000 0.000 0.219 75 A C 2.655 180.234 177.584 -0.008 0.000 1.169 75 A CA 1.472 53.564 52.037 0.091 0.000 0.635 75 A CB -0.951 18.323 19.000 0.457 0.000 0.810 75 A HN 0.578 nan 8.150 nan 0.000 0.446 76 A N -1.076 121.677 122.820 -0.112 0.000 2.019 76 A HA -0.068 4.252 4.320 0.000 0.000 0.219 76 A C 2.144 179.458 177.584 -0.450 0.000 1.164 76 A CA 2.141 53.832 52.037 -0.578 0.000 0.644 76 A CB -0.884 17.563 19.000 -0.921 0.000 0.805 76 A HN 0.426 nan 8.150 nan 0.000 0.449 77 T N 0.132 114.523 114.554 -0.273 0.000 3.054 77 T HA 0.049 4.399 4.350 0.000 0.000 0.259 77 T C 0.549 175.154 174.700 -0.158 0.000 1.092 77 T CA 0.518 62.505 62.100 -0.189 0.000 1.121 77 T CB -0.084 68.691 68.868 -0.156 0.000 0.912 77 T HN 0.476 nan 8.240 nan 0.000 0.489 78 N N 0.785 119.371 118.700 -0.189 0.000 2.723 78 N HA 0.366 5.106 4.740 0.000 0.000 0.290 78 N C 0.813 176.309 175.510 -0.022 0.000 1.882 78 N CA 0.300 53.277 53.050 -0.121 0.000 0.851 78 N CB 1.373 39.734 38.487 -0.210 0.000 1.234 78 N HN 0.401 nan 8.380 nan 0.000 0.491 79 G N 0.136 108.947 108.800 0.019 0.000 2.284 79 G HA2 -0.204 3.756 3.960 0.000 0.000 0.230 79 G HA3 -0.204 3.756 3.960 0.000 0.000 0.230 79 G C 0.532 175.504 174.900 0.120 0.000 1.021 79 G CA 0.209 45.351 45.100 0.071 0.000 0.619 79 G HN 0.988 nan 8.290 nan 0.000 0.510 80 G N -1.029 107.858 108.800 0.145 0.000 2.681 80 G HA2 0.449 4.409 3.960 0.000 0.000 0.220 80 G HA3 0.449 4.409 3.960 0.000 0.000 0.220 80 G C -0.251 174.795 174.900 0.243 0.000 1.353 80 G CA 0.600 45.834 45.100 0.224 0.000 0.872 80 G HN 2.376 nan 8.290 nan 0.000 0.557 81 Y N -2.671 117.655 120.300 0.044 0.000 2.677 81 Y HA 0.804 5.354 4.550 0.000 0.000 0.334 81 Y C -0.010 175.868 175.900 -0.037 0.000 1.196 81 Y CA -0.269 57.725 58.100 -0.176 0.000 1.059 81 Y CB 0.971 38.990 38.460 -0.736 0.000 1.315 81 Y HN 1.632 nan 8.280 nan 0.000 0.455 82 T N -0.274 114.279 114.554 -0.002 0.000 2.916 82 T HA 0.528 4.878 4.350 0.000 0.000 0.292 82 T C -1.518 173.254 174.700 0.120 0.000 1.064 82 T CA -0.892 61.199 62.100 -0.014 0.000 1.011 82 T CB 2.130 70.988 68.868 -0.016 0.000 1.152 82 T HN 0.970 nan 8.240 nan 0.000 0.510 83 N N 0.017 118.788 118.700 0.120 0.000 2.295 83 N HA 0.446 5.186 4.740 0.000 0.000 0.293 83 N C -1.565 174.062 175.510 0.196 0.000 1.040 83 N CA -0.580 52.549 53.050 0.132 0.000 0.840 83 N CB 1.970 40.432 38.487 -0.041 0.000 1.468 83 N HN 0.703 nan 8.380 nan 0.000 0.478 84 T N 2.580 117.224 114.554 0.149 0.000 2.809 84 T HA 0.355 4.705 4.350 0.000 0.000 0.284 84 T C -0.395 174.387 174.700 0.138 0.000 0.992 84 T CA -0.525 61.654 62.100 0.131 0.000 0.957 84 T CB 1.364 70.276 68.868 0.072 0.000 0.942 84 T HN 0.487 nan 8.240 nan 0.000 0.439 85 R N 2.122 122.724 120.500 0.170 0.000 2.778 85 R HA 0.677 5.017 4.340 0.000 0.000 0.277 85 R C -1.138 175.216 176.300 0.090 0.000 0.977 85 R CA -0.895 55.293 56.100 0.147 0.000 0.950 85 R CB 1.238 31.691 30.300 0.254 0.000 1.165 85 R HN 0.512 nan 8.270 nan 0.000 0.474 86 K N 2.508 122.932 120.400 0.039 0.000 2.541 86 K HA 0.232 4.552 4.320 0.000 0.000 0.250 86 K C -1.514 175.066 176.600 -0.035 0.000 0.950 86 K CA -0.465 55.833 56.287 0.017 0.000 0.805 86 K CB 1.698 34.199 32.500 0.002 0.000 1.166 86 K HN 0.606 nan 8.250 nan 0.000 0.430 87 E N 4.838 125.034 120.200 -0.006 0.000 2.158 87 E HA 0.341 4.691 4.350 0.000 0.000 0.271 87 E C -0.676 175.854 176.600 -0.116 0.000 0.911 87 E CA -0.687 55.659 56.400 -0.090 0.000 0.767 87 E CB 1.953 31.671 29.700 0.030 0.000 1.120 87 E HN 0.451 nan 8.360 nan 0.000 0.405 88 I N 3.794 124.215 120.570 -0.250 0.000 2.354 88 I HA 0.242 4.412 4.170 0.000 0.000 0.286 88 I C -0.745 175.172 176.117 -0.334 0.000 1.007 88 I CA -0.738 60.438 61.300 -0.207 0.000 1.167 88 I CB 0.425 38.332 38.000 -0.154 0.000 1.320 88 I HN 0.428 nan 8.210 nan 0.000 0.458 89 Y N 3.928 124.121 120.300 -0.178 0.000 2.301 89 Y HA 0.044 4.594 4.550 0.000 0.000 0.328 89 Y C 1.718 177.555 175.900 -0.105 0.000 1.242 89 Y CA -0.458 57.533 58.100 -0.181 0.000 1.323 89 Y CB 0.833 39.194 38.460 -0.165 0.000 1.266 89 Y HN 0.597 nan 8.280 nan 0.000 0.527 90 E N -0.401 119.832 120.200 0.055 0.000 2.333 90 E HA -0.194 4.156 4.350 0.000 0.000 0.198 90 E C 0.082 176.773 176.600 0.152 0.000 1.007 90 E CA 1.452 57.908 56.400 0.093 0.000 0.845 90 E CB -0.187 29.584 29.700 0.118 0.000 0.766 90 E HN 0.725 nan 8.360 nan 0.000 0.507 91 D N -0.616 119.928 120.400 0.240 0.000 2.368 91 D HA 0.148 4.788 4.640 0.000 0.000 0.218 91 D C 1.254 177.596 176.300 0.070 0.000 1.112 91 D CA 0.245 54.354 54.000 0.182 0.000 0.834 91 D CB 0.575 41.528 40.800 0.254 0.000 0.953 91 D HN 0.304 nan 8.370 nan 0.000 0.505 92 G N -0.443 108.359 108.800 0.005 0.000 2.234 92 G HA2 -0.175 3.786 3.960 0.000 0.000 0.235 92 G HA3 -0.175 3.786 3.960 0.000 0.000 0.235 92 G C 0.733 175.468 174.900 -0.275 0.000 0.997 92 G CA -0.141 44.907 45.100 -0.086 0.000 0.623 92 G HN 0.764 nan 8.290 nan 0.000 0.514 93 G N 0.138 108.650 108.800 -0.480 0.000 2.380 93 G HA2 0.473 4.433 3.960 0.000 0.000 0.242 93 G HA3 0.473 4.433 3.960 0.000 0.000 0.242 93 G C -0.117 174.255 174.900 -0.879 0.000 1.298 93 G CA 0.193 44.426 45.100 -1.445 0.000 0.878 93 G HN 0.780 nan 8.290 nan 0.000 0.542 94 I N 1.741 121.787 120.570 -0.874 0.000 2.499 94 I HA 0.246 4.416 4.170 0.000 0.000 0.288 94 I C -0.941 175.093 176.117 -0.138 0.000 1.048 94 I CA -0.784 60.266 61.300 -0.416 0.000 1.062 94 I CB 2.134 39.785 38.000 -0.582 0.000 1.238 94 I HN 0.241 nan 8.210 nan 0.000 0.426 95 L N 6.881 128.183 121.223 0.131 0.000 2.325 95 L HA 0.474 4.815 4.340 0.000 0.000 0.281 95 L C -0.624 176.327 176.870 0.135 0.000 1.004 95 L CA 0.032 55.001 54.840 0.214 0.000 0.823 95 L CB 1.328 43.590 42.059 0.338 0.000 1.236 95 L HN 0.499 nan 8.230 nan 0.000 0.415 96 E N 3.926 124.198 120.200 0.119 0.000 2.158 96 E HA 0.653 5.004 4.350 0.000 0.000 0.271 96 E C -1.370 175.250 176.600 0.033 0.000 0.911 96 E CA -0.652 55.798 56.400 0.084 0.000 0.767 96 E CB 2.292 32.050 29.700 0.097 0.000 1.120 96 E HN 0.358 nan 8.360 nan 0.000 0.405 97 V N 2.763 122.685 119.914 0.013 0.000 2.709 97 V HA 0.399 4.519 4.120 0.000 0.000 0.308 97 V C -0.751 175.254 176.094 -0.147 0.000 1.062 97 V CA -1.044 61.183 62.300 -0.122 0.000 0.901 97 V CB 2.040 33.787 31.823 -0.127 0.000 1.003 97 V HN 0.590 nan 8.190 nan 0.000 0.425 98 N N 2.290 120.793 118.700 -0.329 0.000 2.354 98 N HA 0.675 5.415 4.740 0.000 0.000 0.287 98 N C -1.621 173.611 175.510 -0.464 0.000 1.016 98 N CA -0.360 52.551 53.050 -0.232 0.000 0.871 98 N CB 1.183 39.574 38.487 -0.160 0.000 1.299 98 N HN 0.447 nan 8.380 nan 0.000 0.482 99 F N 2.083 121.869 119.950 -0.273 0.000 2.427 99 F HA 0.552 5.079 4.527 0.000 0.000 0.346 99 F C 0.630 176.055 175.800 -0.625 0.000 1.120 99 F CA -0.628 57.076 58.000 -0.493 0.000 1.033 99 F CB 1.445 40.156 39.000 -0.481 0.000 1.126 99 F HN 0.171 nan 8.300 nan 0.000 0.462 100 R N 2.531 122.646 120.500 -0.642 0.000 2.686 100 R HA 0.642 4.982 4.340 0.000 0.000 0.286 100 R C -1.736 174.068 176.300 -0.827 0.000 0.969 100 R CA -1.042 54.725 56.100 -0.555 0.000 0.898 100 R CB 2.231 32.360 30.300 -0.285 0.000 1.183 100 R HN 0.566 nan 8.270 nan 0.000 0.456 101 Y N -0.400 119.740 120.300 -0.266 0.000 2.545 101 Y HA 0.475 5.025 4.550 0.000 0.000 0.348 101 Y C 0.191 175.821 175.900 -0.451 0.000 1.002 101 Y CA -0.860 57.012 58.100 -0.380 0.000 1.039 101 Y CB 2.608 40.754 38.460 -0.523 0.000 1.271 101 Y HN 0.549 nan 8.280 nan 0.000 0.467 102 T N -1.613 112.734 114.554 -0.346 0.000 2.876 102 T HA 0.699 5.049 4.350 0.000 0.000 0.289 102 T C -1.504 172.937 174.700 -0.431 0.000 1.014 102 T CA -0.943 60.992 62.100 -0.275 0.000 0.986 102 T CB 1.021 69.837 68.868 -0.088 0.000 1.021 102 T HN 0.424 nan 8.240 nan 0.000 0.458 103 Y N 0.310 120.660 120.300 0.083 0.000 2.429 103 Y HA 0.683 5.233 4.550 0.000 0.000 0.342 103 Y C 0.697 176.651 175.900 0.089 0.000 1.004 103 Y CA -0.964 57.182 58.100 0.077 0.000 1.075 103 Y CB 1.906 40.404 38.460 0.063 0.000 1.214 103 Y HN 0.724 nan 8.280 nan 0.000 0.455 104 E N 0.999 121.345 120.200 0.243 0.000 2.404 104 E HA 0.305 4.655 4.350 0.000 0.000 0.264 104 E C -1.575 175.169 176.600 0.240 0.000 0.946 104 E CA -1.343 55.184 56.400 0.212 0.000 0.806 104 E CB 1.922 31.718 29.700 0.160 0.000 1.334 104 E HN 0.458 nan 8.360 nan 0.000 0.429 105 F N 2.635 122.654 119.950 0.115 0.000 2.571 105 F HA -0.014 4.513 4.527 0.000 0.000 0.384 105 F C 1.133 177.005 175.800 0.120 0.000 1.058 105 F CA 0.642 58.705 58.000 0.105 0.000 1.200 105 F CB -0.410 38.630 39.000 0.065 0.000 1.077 105 F HN 0.594 nan 8.300 nan 0.000 0.558 106 N N 3.606 121.958 118.700 -0.580 0.000 2.693 106 N HA -0.292 4.449 4.740 0.000 0.000 0.249 106 N C -0.716 174.800 175.510 0.009 0.000 1.119 106 N CA 0.910 53.727 53.050 -0.388 0.000 0.717 106 N CB -0.569 37.497 38.487 -0.702 0.000 1.071 106 N HN 0.736 nan 8.380 nan 0.000 0.555 107 K N 0.797 121.275 120.400 0.129 0.000 2.525 107 K HA 0.478 4.798 4.320 0.000 0.000 0.254 107 K C -1.305 175.392 176.600 0.162 0.000 0.934 107 K CA -0.630 55.744 56.287 0.144 0.000 0.802 107 K CB 1.373 33.931 32.500 0.096 0.000 1.295 107 K HN 0.100 nan 8.250 nan 0.000 0.433 108 I N 5.442 126.077 120.570 0.108 0.000 2.406 108 I HA 0.389 4.559 4.170 0.000 0.000 0.290 108 I C -0.426 175.754 176.117 0.105 0.000 0.999 108 I CA -0.953 60.373 61.300 0.044 0.000 1.124 108 I CB 1.719 39.691 38.000 -0.046 0.000 1.289 108 I HN 0.461 nan 8.210 nan 0.000 0.441 109 I N 5.295 125.909 120.570 0.073 0.000 2.354 109 I HA 0.400 4.570 4.170 0.000 0.000 0.286 109 I C 0.599 176.819 176.117 0.171 0.000 1.007 109 I CA -0.362 61.015 61.300 0.129 0.000 1.167 109 I CB 1.640 39.663 38.000 0.038 0.000 1.320 109 I HN 0.618 nan 8.210 nan 0.000 0.458 110 G N 3.368 112.354 108.800 0.310 0.000 2.367 110 G HA2 0.417 4.377 3.960 0.000 0.000 0.314 110 G HA3 0.417 4.377 3.960 0.000 0.000 0.314 110 G C -1.300 173.545 174.900 -0.091 0.000 1.130 110 G CA -0.169 44.945 45.100 0.023 0.000 0.864 110 G HN 0.618 nan 8.290 nan 0.000 0.486 111 D N 0.856 121.097 120.400 -0.265 0.000 2.505 111 D HA 0.426 5.066 4.640 0.000 0.000 0.250 111 D C -0.613 175.502 176.300 -0.308 0.000 1.164 111 D CA -0.329 53.572 54.000 -0.166 0.000 0.870 111 D CB 1.663 42.397 40.800 -0.110 0.000 1.160 111 D HN 0.189 nan 8.370 nan 0.000 0.549 112 V N 3.806 123.516 119.914 -0.340 0.000 2.384 112 V HA 0.397 4.518 4.120 0.000 0.000 0.287 112 V C 0.052 175.689 176.094 -0.761 0.000 1.020 112 V CA -0.897 61.049 62.300 -0.591 0.000 0.850 112 V CB 1.535 33.013 31.823 -0.575 0.000 0.987 112 V HN 0.541 nan 8.190 nan 0.000 0.436 113 E N 3.140 122.913 120.200 -0.712 0.000 2.109 113 E HA 0.441 4.791 4.350 0.000 0.000 0.278 113 E C -1.293 175.039 176.600 -0.447 0.000 0.954 113 E CA -0.370 55.611 56.400 -0.698 0.000 0.779 113 E CB 1.388 30.849 29.700 -0.398 0.000 1.093 113 E HN 0.806 nan 8.360 nan 0.000 0.401 114 C N 7.667 126.754 119.300 -0.356 0.000 2.316 114 C HA 0.533 4.993 4.460 0.000 0.000 0.324 114 C C -1.038 173.936 174.990 -0.026 0.000 1.226 114 C CA -0.700 58.242 59.018 -0.127 0.000 1.450 114 C CB -0.476 27.291 27.740 0.045 0.000 2.123 114 C HN 0.594 nan 8.230 nan 0.000 0.454 115 I N 5.928 126.515 120.570 0.029 0.000 2.382 115 I HA 0.496 4.666 4.170 0.000 0.000 0.286 115 I C 0.712 176.945 176.117 0.193 0.000 1.002 115 I CA 0.032 61.391 61.300 0.098 0.000 1.135 115 I CB 0.926 38.975 38.000 0.083 0.000 1.288 115 I HN 0.864 nan 8.210 nan 0.000 0.448 116 G N 5.536 114.469 108.800 0.222 0.000 2.452 116 G HA2 0.723 4.684 3.960 0.000 0.000 0.324 116 G HA3 0.723 4.684 3.960 0.000 0.000 0.324 116 G C -1.083 174.031 174.900 0.356 0.000 1.214 116 G CA -0.273 44.989 45.100 0.269 0.000 0.947 116 G HN 0.824 nan 8.290 nan 0.000 0.478 117 H N -1.686 117.535 119.070 0.253 0.000 3.014 117 H HA 0.616 5.172 4.556 0.000 0.000 0.337 117 H C 0.669 176.024 175.328 0.045 0.000 1.320 117 H CA -0.418 55.734 56.048 0.174 0.000 1.128 117 H CB 1.414 31.230 29.762 0.090 0.000 1.862 117 H HN 1.549 nan 8.280 nan 0.000 0.536 118 G N -0.418 108.476 108.800 0.157 0.000 2.162 118 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 118 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 118 G C -0.341 174.519 174.900 -0.067 0.000 0.976 118 G CA 0.206 45.313 45.100 0.012 0.000 0.655 118 G HN 0.507 nan 8.290 nan 0.000 0.533 119 F N 3.161 123.161 119.950 0.084 0.000 2.506 119 F HA 0.381 4.909 4.527 0.000 0.000 0.371 119 F C -0.612 175.319 175.800 0.220 0.000 1.078 119 F CA -1.586 56.478 58.000 0.108 0.000 1.195 119 F CB 0.770 39.779 39.000 0.016 0.000 1.099 119 F HN -0.039 nan 8.300 nan 0.000 0.548 120 P HA 0.082 nan 4.420 nan 0.000 0.274 120 P C 0.222 177.716 177.300 0.323 0.000 1.246 120 P CA -0.214 63.028 63.100 0.237 0.000 0.795 120 P CB 1.089 32.876 31.700 0.146 0.000 1.006 121 S N 0.368 116.164 115.700 0.161 0.000 2.400 121 S HA -0.154 4.316 4.470 0.000 0.000 0.232 121 S C 1.634 176.338 174.600 0.173 0.000 1.025 121 S CA 1.193 59.438 58.200 0.075 0.000 0.993 121 S CB -0.441 62.739 63.200 -0.035 0.000 0.808 121 S HN 0.539 nan 8.310 nan 0.000 0.478 122 Q N 1.150 121.030 119.800 0.132 0.000 2.482 122 Q HA 0.210 4.550 4.340 0.000 0.000 0.209 122 Q C 0.797 176.836 176.000 0.065 0.000 0.961 122 Q CA -0.002 55.852 55.803 0.085 0.000 0.945 122 Q CB -0.314 28.455 28.738 0.051 0.000 1.012 122 Q HN 0.416 nan 8.270 nan 0.000 0.515 123 S N 1.708 117.485 115.700 0.128 0.000 2.560 123 S HA 0.037 4.507 4.470 0.000 0.000 0.284 123 S C -1.575 172.909 174.600 -0.194 0.000 1.327 123 S CA -1.176 57.002 58.200 -0.036 0.000 1.055 123 S CB 0.836 64.080 63.200 0.074 0.000 0.868 123 S HN -0.051 nan 8.310 nan 0.000 0.506 124 P HA -0.140 nan 4.420 nan 0.000 0.218 124 P C 1.226 178.315 177.300 -0.352 0.000 1.146 124 P CA 1.206 64.056 63.100 -0.417 0.000 0.813 124 P CB -0.218 31.093 31.700 -0.648 0.000 0.778 125 I N -6.457 113.836 120.570 -0.462 0.000 2.830 125 I HA -0.090 4.080 4.170 0.000 0.000 0.263 125 I C 1.501 177.334 176.117 -0.473 0.000 1.230 125 I CA 1.485 62.473 61.300 -0.521 0.000 1.480 125 I CB -0.718 36.785 38.000 -0.829 0.000 1.095 125 I HN -0.148 nan 8.210 nan 0.000 0.455 126 F N 1.141 121.031 119.950 -0.101 0.000 2.622 126 F HA 0.256 4.783 4.527 0.000 0.000 0.288 126 F C 2.248 178.015 175.800 -0.055 0.000 1.120 126 F CA -0.024 57.946 58.000 -0.050 0.000 1.423 126 F CB 0.126 39.108 39.000 -0.031 0.000 1.127 126 F HN -0.198 nan 8.300 nan 0.000 0.588 127 K N -0.056 120.385 120.400 0.069 0.000 2.432 127 K HA -0.103 4.217 4.320 0.000 0.000 0.196 127 K C -0.040 176.550 176.600 -0.018 0.000 1.038 127 K CA 0.772 57.069 56.287 0.017 0.000 0.986 127 K CB -0.035 32.449 32.500 -0.027 0.000 0.782 127 K HN -0.045 nan 8.250 nan 0.000 0.485 128 D N 0.747 121.120 120.400 -0.045 0.000 2.723 128 D HA -0.122 4.518 4.640 0.000 0.000 0.236 128 D C 0.296 176.551 176.300 -0.074 0.000 1.138 128 D CA 1.261 55.232 54.000 -0.049 0.000 0.676 128 D CB -1.116 39.679 40.800 -0.008 0.000 1.069 128 D HN 0.423 nan 8.370 nan 0.000 0.430 129 T N -2.704 111.778 114.554 -0.119 0.000 3.069 129 T HA 0.293 4.644 4.350 0.000 0.000 0.252 129 T C 1.315 175.907 174.700 -0.180 0.000 1.053 129 T CA -0.369 61.655 62.100 -0.126 0.000 0.964 129 T CB 0.115 68.915 68.868 -0.113 0.000 1.005 129 T HN 0.333 nan 8.240 nan 0.000 0.532 130 I N 2.951 123.368 120.570 -0.255 0.000 2.496 130 I HA 0.130 4.300 4.170 0.000 0.000 0.285 130 I C 1.438 177.163 176.117 -0.654 0.000 1.080 130 I CA -0.407 60.654 61.300 -0.399 0.000 1.404 130 I CB 1.578 39.249 38.000 -0.548 0.000 1.403 130 I HN 0.079 nan 8.210 nan 0.000 0.539 131 V N 2.701 122.269 119.914 -0.577 0.000 3.635 131 V HA 0.322 4.442 4.120 0.000 0.000 0.266 131 V C 0.186 175.895 176.094 -0.642 0.000 1.316 131 V CA 0.358 62.314 62.300 -0.572 0.000 1.060 131 V CB -0.574 31.122 31.823 -0.211 0.000 0.820 131 V HN 0.906 nan 8.190 nan 0.000 0.447 132 K N -0.875 119.243 120.400 -0.469 0.000 2.703 132 K HA 0.486 4.806 4.320 0.000 0.000 0.285 132 K C -1.340 175.448 176.600 0.313 0.000 1.014 132 K CA -0.334 55.961 56.287 0.013 0.000 0.858 132 K CB 1.103 33.679 32.500 0.125 0.000 1.467 132 K HN -0.061 nan 8.250 nan 0.000 0.383 133 S N 1.026 117.000 115.700 0.456 0.000 2.499 133 S HA 0.403 4.873 4.470 0.000 0.000 0.279 133 S C -0.238 174.473 174.600 0.186 0.000 1.219 133 S CA -0.746 57.669 58.200 0.360 0.000 1.062 133 S CB 0.579 63.984 63.200 0.341 0.000 0.978 133 S HN 0.545 nan 8.310 nan 0.000 0.489 134 C N 4.027 123.386 119.300 0.099 0.000 2.443 134 C HA 0.512 4.972 4.460 0.000 0.000 0.369 134 C C -1.879 173.099 174.990 -0.020 0.000 1.241 134 C CA -1.369 57.685 59.018 0.061 0.000 2.413 134 C CB -0.104 27.661 27.740 0.042 0.000 2.451 134 C HN 0.613 nan 8.230 nan 0.000 0.595 135 P HA 0.303 nan 4.420 nan 0.000 0.270 135 P C -0.375 176.802 177.300 -0.204 0.000 1.223 135 P CA 0.238 63.250 63.100 -0.147 0.000 0.785 135 P CB 0.391 32.009 31.700 -0.136 0.000 0.923 136 T N -2.351 112.011 114.554 -0.319 0.000 2.901 136 T HA 0.668 5.018 4.350 0.000 0.000 0.293 136 T C -0.984 173.522 174.700 -0.325 0.000 1.084 136 T CA -0.779 61.138 62.100 -0.305 0.000 1.008 136 T CB 1.061 69.662 68.868 -0.445 0.000 1.170 136 T HN 0.056 nan 8.240 nan 0.000 0.509 137 V N 1.869 121.672 119.914 -0.185 0.000 2.488 137 V HA 0.443 4.563 4.120 0.000 0.000 0.293 137 V C -0.865 175.223 176.094 -0.010 0.000 1.027 137 V CA -0.751 61.531 62.300 -0.030 0.000 0.862 137 V CB 1.274 33.171 31.823 0.123 0.000 1.008 137 V HN 1.105 nan 8.190 nan 0.000 0.428 138 D N 3.842 124.194 120.400 -0.079 0.000 2.255 138 D HA 0.414 5.054 4.640 0.000 0.000 0.249 138 D C -0.495 175.874 176.300 0.116 0.000 1.078 138 D CA -0.156 53.870 54.000 0.042 0.000 0.896 138 D CB 1.689 42.421 40.800 -0.113 0.000 1.194 138 D HN 0.515 nan 8.370 nan 0.000 0.429 139 L N 4.031 125.329 121.223 0.124 0.000 2.282 139 L HA 0.463 4.803 4.340 0.000 0.000 0.288 139 L C -0.927 175.879 176.870 -0.106 0.000 1.033 139 L CA -0.638 54.154 54.840 -0.080 0.000 0.807 139 L CB 0.653 42.722 42.059 0.017 0.000 1.209 139 L HN 0.449 nan 8.230 nan 0.000 0.423 140 M N 6.684 126.149 119.600 -0.225 0.000 2.243 140 M HA 0.443 4.923 4.480 0.000 0.000 0.324 140 M C -1.231 175.027 176.300 -0.071 0.000 1.031 140 M CA -0.398 54.856 55.300 -0.075 0.000 0.949 140 M CB 2.085 34.692 32.600 0.012 0.000 1.615 140 M HN 0.481 nan 8.290 nan 0.000 0.430 141 L N 5.828 127.046 121.223 -0.008 0.000 2.349 141 L HA 0.553 4.893 4.340 0.000 0.000 0.278 141 L C -2.190 174.709 176.870 0.050 0.000 0.996 141 L CA -1.832 53.006 54.840 -0.002 0.000 0.825 141 L CB 2.221 44.268 42.059 -0.020 0.000 1.243 141 L HN 0.344 nan 8.230 nan 0.000 0.412 142 P HA 0.243 nan 4.420 nan 0.000 0.281 142 P C -1.025 176.292 177.300 0.029 0.000 1.252 142 P CA -0.211 62.926 63.100 0.062 0.000 0.778 142 P CB 1.267 33.034 31.700 0.111 0.000 0.895 143 M N 1.124 120.740 119.600 0.027 0.000 2.796 143 M HA 0.335 4.815 4.480 0.000 0.000 0.303 143 M C 0.769 177.080 176.300 0.019 0.000 1.240 143 M CA -0.908 54.405 55.300 0.022 0.000 0.831 143 M CB 1.944 34.562 32.600 0.029 0.000 1.750 143 M HN 0.263 nan 8.290 nan 0.000 0.484 144 S N -0.256 115.453 115.700 0.015 0.000 2.573 144 S HA 0.467 4.937 4.470 0.000 0.000 0.277 144 S C 0.936 175.552 174.600 0.026 0.000 1.346 144 S CA 0.224 58.432 58.200 0.014 0.000 1.034 144 S CB 0.617 63.823 63.200 0.011 0.000 0.879 144 S HN 1.208 nan 8.310 nan 0.000 0.528 145 G N 1.561 110.377 108.800 0.026 0.000 2.132 145 G HA2 -0.278 3.682 3.960 0.000 0.000 0.228 145 G HA3 -0.278 3.682 3.960 0.000 0.000 0.228 145 G C 0.065 175.004 174.900 0.064 0.000 1.000 145 G CA -0.193 44.931 45.100 0.041 0.000 0.693 145 G HN 1.392 nan 8.290 nan 0.000 0.515 146 N N -1.060 117.671 118.700 0.051 0.000 2.727 146 N HA -0.153 4.587 4.740 0.000 0.000 0.251 146 N C -0.170 175.451 175.510 0.184 0.000 1.040 146 N CA 0.976 54.072 53.050 0.077 0.000 0.712 146 N CB -0.479 38.079 38.487 0.119 0.000 0.912 146 N HN 0.500 nan 8.380 nan 0.000 0.545 147 I N 0.847 121.499 120.570 0.135 0.000 2.828 147 I HA 0.527 4.697 4.170 0.000 0.000 0.302 147 I C 0.092 176.298 176.117 0.148 0.000 1.101 147 I CA -0.599 60.815 61.300 0.190 0.000 1.031 147 I CB 2.098 40.171 38.000 0.121 0.000 1.231 147 I HN 0.054 nan 8.210 nan 0.000 0.427 148 I N 3.346 124.040 120.570 0.206 0.000 2.478 148 I HA 0.512 4.682 4.170 0.000 0.000 0.287 148 I C -0.173 176.025 176.117 0.135 0.000 1.042 148 I CA -0.641 60.748 61.300 0.147 0.000 1.067 148 I CB 2.174 40.273 38.000 0.166 0.000 1.233 148 I HN 0.625 nan 8.210 nan 0.000 0.431 149 A N 4.818 127.691 122.820 0.088 0.000 2.288 149 A HA 0.778 5.098 4.320 0.000 0.000 0.320 149 A C -0.186 177.432 177.584 0.058 0.000 1.217 149 A CA -0.387 51.691 52.037 0.069 0.000 0.840 149 A CB 1.128 20.153 19.000 0.042 0.000 1.179 149 A HN 0.703 nan 8.150 nan 0.000 0.504 150 S N 1.456 117.196 115.700 0.067 0.000 2.599 150 S HA 0.871 5.342 4.470 0.000 0.000 0.294 150 S C -0.482 174.138 174.600 0.033 0.000 1.094 150 S CA -0.134 58.108 58.200 0.071 0.000 0.931 150 S CB 1.839 65.114 63.200 0.126 0.000 1.093 150 S HN 1.706 nan 8.310 nan 0.000 0.488 151 S N 1.058 116.789 115.700 0.052 0.000 2.537 151 S HA 0.812 5.282 4.470 0.000 0.000 0.270 151 S C -1.929 172.713 174.600 0.070 0.000 1.142 151 S CA -0.668 57.498 58.200 -0.058 0.000 0.870 151 S CB 0.974 64.146 63.200 -0.047 0.000 1.112 151 S HN 1.634 nan 8.310 nan 0.000 0.466 152 Y N -0.100 120.184 120.300 -0.026 0.000 2.732 152 Y HA 0.770 5.320 4.550 0.000 0.000 0.342 152 Y C -0.806 175.051 175.900 -0.071 0.000 1.203 152 Y CA -1.008 57.071 58.100 -0.035 0.000 1.092 152 Y CB 0.411 38.854 38.460 -0.029 0.000 1.345 152 Y HN 0.807 nan 8.280 nan 0.000 0.458 153 A N 2.150 125.045 122.820 0.126 0.000 2.295 153 A HA 0.903 5.223 4.320 0.000 0.000 0.318 153 A C -0.578 177.050 177.584 0.074 0.000 1.134 153 A CA -0.781 51.258 52.037 0.004 0.000 0.827 153 A CB 1.275 20.252 19.000 -0.037 0.000 1.136 153 A HN 0.868 nan 8.150 nan 0.000 0.493 154 R N 0.034 120.502 120.500 -0.053 0.000 2.771 154 R HA 0.708 5.048 4.340 0.000 0.000 0.274 154 R C -1.172 175.011 176.300 -0.195 0.000 0.987 154 R CA -0.111 55.935 56.100 -0.090 0.000 0.908 154 R CB 2.070 32.331 30.300 -0.066 0.000 1.213 154 R HN 1.147 nan 8.270 nan 0.000 0.468 155 A N 3.259 125.956 122.820 -0.204 0.000 2.486 155 A HA 0.660 4.980 4.320 0.000 0.000 0.300 155 A C -1.652 175.901 177.584 -0.052 0.000 1.048 155 A CA -0.568 51.403 52.037 -0.111 0.000 0.696 155 A CB 0.943 19.866 19.000 -0.130 0.000 1.278 155 A HN 0.570 nan 8.150 nan 0.000 0.405 156 F N 0.767 120.883 119.950 0.277 0.000 2.450 156 F HA 0.527 5.054 4.527 0.000 0.000 0.332 156 F C 0.677 176.675 175.800 0.329 0.000 1.093 156 F CA -0.286 57.879 58.000 0.276 0.000 1.003 156 F CB 2.024 41.202 39.000 0.296 0.000 1.151 156 F HN 0.696 nan 8.300 nan 0.000 0.474 157 Q N 3.733 123.777 119.800 0.407 0.000 2.241 157 Q HA 0.566 4.906 4.340 0.000 0.000 0.254 157 Q C -1.295 174.705 176.000 0.001 0.000 0.917 157 Q CA -0.593 55.298 55.803 0.146 0.000 0.919 157 Q CB 1.290 30.067 28.738 0.065 0.000 1.237 157 Q HN 0.671 nan 8.270 nan 0.000 0.434 158 L N 2.785 123.952 121.223 -0.095 0.000 2.400 158 L HA 0.343 4.683 4.340 0.000 0.000 0.264 158 L C 1.319 178.110 176.870 -0.132 0.000 1.061 158 L CA -0.809 53.967 54.840 -0.107 0.000 0.799 158 L CB 0.629 42.640 42.059 -0.080 0.000 1.240 158 L HN 0.740 nan 8.230 nan 0.000 0.461 159 K N 0.662 120.994 120.400 -0.115 0.000 2.074 159 K HA -0.193 4.127 4.320 0.000 0.000 0.209 159 K C 1.069 177.616 176.600 -0.088 0.000 1.048 159 K CA 1.935 58.166 56.287 -0.093 0.000 0.926 159 K CB -0.187 32.268 32.500 -0.074 0.000 0.713 159 K HN 0.724 nan 8.250 nan 0.000 0.444 160 D N -1.011 119.335 120.400 -0.091 0.000 2.336 160 D HA 0.002 4.642 4.640 0.000 0.000 0.229 160 D C 1.090 177.320 176.300 -0.117 0.000 1.061 160 D CA 0.869 54.819 54.000 -0.084 0.000 0.875 160 D CB 0.242 41.002 40.800 -0.066 0.000 0.904 160 D HN 0.343 nan 8.370 nan 0.000 0.525 161 G N 0.136 108.834 108.800 -0.170 0.000 2.217 161 G HA2 -0.307 3.653 3.960 0.000 0.000 0.246 161 G HA3 -0.307 3.653 3.960 0.000 0.000 0.246 161 G C 0.518 175.138 174.900 -0.466 0.000 0.990 161 G CA 0.489 45.436 45.100 -0.255 0.000 0.627 161 G HN 0.818 nan 8.290 nan 0.000 0.522 162 S N -0.180 115.308 115.700 -0.353 0.000 2.655 162 S HA 0.794 5.264 4.470 0.000 0.000 0.265 162 S C -0.018 174.276 174.600 -0.509 0.000 1.240 162 S CA -0.427 57.547 58.200 -0.376 0.000 0.986 162 S CB 1.147 64.286 63.200 -0.101 0.000 0.985 162 S HN 0.520 nan 8.310 nan 0.000 0.562 163 F N -0.379 119.637 119.950 0.110 0.000 2.523 163 F HA 0.528 5.055 4.527 0.000 0.000 0.329 163 F C -0.504 175.454 175.800 0.263 0.000 1.061 163 F CA -1.033 57.067 58.000 0.166 0.000 0.967 163 F CB 1.217 40.291 39.000 0.123 0.000 1.218 163 F HN 0.646 nan 8.300 nan 0.000 0.480 164 Y N 2.083 122.615 120.300 0.387 0.000 2.338 164 Y HA 0.475 5.025 4.550 0.000 0.000 0.328 164 Y C -0.253 175.884 175.900 0.395 0.000 0.965 164 Y CA -1.413 56.901 58.100 0.357 0.000 1.208 164 Y CB 0.756 39.431 38.460 0.360 0.000 1.132 164 Y HN 0.684 nan 8.280 nan 0.000 0.469 165 T N 2.389 117.010 114.554 0.111 0.000 2.945 165 T HA 0.985 5.335 4.350 0.000 0.000 0.286 165 T C -0.585 173.924 174.700 -0.318 0.000 1.025 165 T CA -0.436 61.612 62.100 -0.087 0.000 1.039 165 T CB 1.857 70.706 68.868 -0.032 0.000 1.068 165 T HN 0.953 nan 8.240 nan 0.000 0.497 166 A N 1.097 123.656 122.820 -0.434 0.000 2.587 166 A HA 0.744 5.064 4.320 0.000 0.000 0.293 166 A C -1.067 176.280 177.584 -0.394 0.000 1.087 166 A CA -0.894 50.758 52.037 -0.642 0.000 0.692 166 A CB 1.588 19.776 19.000 -1.353 0.000 1.291 166 A HN 0.748 nan 8.150 nan 0.000 0.407 167 E N 0.518 120.508 120.200 -0.349 0.000 2.171 167 E HA 0.564 4.915 4.350 0.000 0.000 0.271 167 E C -1.160 175.249 176.600 -0.318 0.000 0.916 167 E CA -0.386 55.855 56.400 -0.264 0.000 0.774 167 E CB 1.979 31.568 29.700 -0.185 0.000 1.128 167 E HN 0.395 nan 8.360 nan 0.000 0.403 168 V N 3.114 122.784 119.914 -0.406 0.000 2.680 168 V HA 0.485 4.605 4.120 0.000 0.000 0.309 168 V C -0.147 175.659 176.094 -0.480 0.000 1.052 168 V CA -0.899 61.105 62.300 -0.492 0.000 0.908 168 V CB 2.051 33.405 31.823 -0.782 0.000 1.001 168 V HN 0.586 nan 8.190 nan 0.000 0.431 169 K N 2.379 122.609 120.400 -0.284 0.000 2.422 169 K HA 0.648 4.968 4.320 0.000 0.000 0.251 169 K C -1.471 175.083 176.600 -0.076 0.000 0.933 169 K CA -0.884 55.301 56.287 -0.171 0.000 0.798 169 K CB 2.573 35.015 32.500 -0.096 0.000 1.238 169 K HN 0.562 nan 8.250 nan 0.000 0.428 170 N N 2.055 120.751 118.700 -0.006 0.000 2.225 170 N HA 0.287 5.027 4.740 0.000 0.000 0.298 170 N C -1.546 174.020 175.510 0.092 0.000 1.076 170 N CA -0.819 52.280 53.050 0.082 0.000 0.792 170 N CB 1.982 40.573 38.487 0.174 0.000 1.498 170 N HN 0.566 nan 8.380 nan 0.000 0.474 171 N N 2.053 120.813 118.700 0.102 0.000 2.531 171 N HA 0.411 5.151 4.740 0.000 0.000 0.268 171 N C -0.759 174.824 175.510 0.120 0.000 1.023 171 N CA -0.265 52.846 53.050 0.102 0.000 0.896 171 N CB 1.901 40.434 38.487 0.076 0.000 1.233 171 N HN 0.447 nan 8.380 nan 0.000 0.512 172 I N 1.050 121.709 120.570 0.148 0.000 2.304 172 I HA 0.148 4.318 4.170 0.000 0.000 0.291 172 I C 0.212 176.391 176.117 0.104 0.000 1.018 172 I CA -0.463 60.906 61.300 0.114 0.000 1.260 172 I CB 0.929 39.027 38.000 0.163 0.000 1.390 172 I HN 0.193 nan 8.210 nan 0.000 0.475 173 D N 7.592 128.013 120.400 0.036 0.000 2.427 173 D HA 0.300 4.940 4.640 0.000 0.000 0.226 173 D C -0.930 175.386 176.300 0.027 0.000 1.076 173 D CA -0.359 53.694 54.000 0.090 0.000 0.849 173 D CB 0.693 41.541 40.800 0.080 0.000 1.052 173 D HN 0.092 nan 8.370 nan 0.000 0.515 174 F N 2.444 122.472 119.950 0.129 0.000 2.394 174 F HA 0.280 4.807 4.527 0.000 0.000 0.340 174 F C 1.947 177.806 175.800 0.099 0.000 1.105 174 F CA -0.674 57.407 58.000 0.136 0.000 1.124 174 F CB 1.538 40.573 39.000 0.058 0.000 1.145 174 F HN 0.265 nan 8.300 nan 0.000 0.505 175 K N 1.023 121.572 120.400 0.250 0.000 2.155 175 K HA -0.034 4.286 4.320 0.000 0.000 0.203 175 K C 0.110 176.798 176.600 0.146 0.000 1.052 175 K CA 1.005 57.388 56.287 0.160 0.000 0.948 175 K CB 0.155 32.728 32.500 0.122 0.000 0.728 175 K HN 0.555 nan 8.250 nan 0.000 0.448 176 N N -0.002 118.802 118.700 0.173 0.000 2.469 176 N HA 0.322 5.062 4.740 0.000 0.000 0.286 176 N C -2.834 172.729 175.510 0.089 0.000 1.275 176 N CA -1.867 51.248 53.050 0.109 0.000 0.790 176 N CB 1.478 40.010 38.487 0.074 0.000 1.446 176 N HN -0.210 nan 8.380 nan 0.000 0.501 177 P HA 0.057 nan 4.420 nan 0.000 0.263 177 P C -0.081 177.157 177.300 -0.104 0.000 1.175 177 P CA 0.381 63.459 63.100 -0.038 0.000 0.761 177 P CB 0.467 32.145 31.700 -0.037 0.000 0.794 178 I N 2.832 123.238 120.570 -0.274 0.000 2.648 178 I HA -0.021 4.149 4.170 0.000 0.000 0.284 178 I C 1.570 177.541 176.117 -0.244 0.000 1.153 178 I CA -0.129 60.885 61.300 -0.478 0.000 1.426 178 I CB 0.053 37.632 38.000 -0.702 0.000 1.381 178 I HN 0.468 nan 8.210 nan 0.000 0.571 179 H N 6.114 124.998 119.070 -0.309 0.000 3.140 179 H HA -0.106 4.450 4.556 0.000 0.000 0.316 179 H C 0.891 176.096 175.328 -0.205 0.000 0.986 179 H CA 0.313 56.151 56.048 -0.349 0.000 1.397 179 H CB 0.884 30.318 29.762 -0.547 0.000 1.377 179 H HN 0.691 nan 8.280 nan 0.000 0.585 180 E N 2.084 122.005 120.200 -0.465 0.000 2.209 180 E HA -0.203 4.147 4.350 0.000 0.000 0.196 180 E C 1.870 178.470 176.600 0.001 0.000 0.993 180 E CA 1.461 57.738 56.400 -0.205 0.000 0.819 180 E CB -0.289 29.255 29.700 -0.260 0.000 0.745 180 E HN 0.556 nan 8.360 nan 0.000 0.477 181 S N -0.209 115.635 115.700 0.241 0.000 2.469 181 S HA -0.136 4.334 4.470 0.000 0.000 0.238 181 S C 0.545 175.223 174.600 0.130 0.000 0.998 181 S CA 0.076 58.387 58.200 0.186 0.000 0.957 181 S CB -0.632 62.672 63.200 0.173 0.000 0.764 181 S HN 0.302 nan 8.310 nan 0.000 0.514 182 F N 4.874 124.815 119.950 -0.015 0.000 2.464 182 F HA 0.370 4.897 4.527 0.000 0.000 0.353 182 F C 0.828 176.584 175.800 -0.072 0.000 1.191 182 F CA -0.946 57.018 58.000 -0.060 0.000 1.147 182 F CB 0.001 38.929 39.000 -0.120 0.000 1.294 182 F HN 0.249 nan 8.300 nan 0.000 0.583 183 S N 4.923 120.489 115.700 -0.223 0.000 2.558 183 S HA 0.035 4.505 4.470 0.000 0.000 0.287 183 S C 0.706 175.213 174.600 -0.155 0.000 1.321 183 S CA -0.474 57.624 58.200 -0.169 0.000 1.048 183 S CB 0.866 63.953 63.200 -0.189 0.000 0.844 183 S HN 0.633 nan 8.310 nan 0.000 0.512 184 K N 1.525 121.880 120.400 -0.075 0.000 2.374 184 K HA 0.134 4.454 4.320 0.000 0.000 0.202 184 K C 1.656 178.220 176.600 -0.059 0.000 1.040 184 K CA 0.645 56.906 56.287 -0.043 0.000 1.085 184 K CB 0.087 32.578 32.500 -0.015 0.000 0.873 184 K HN 0.817 nan 8.250 nan 0.000 0.539 185 S N -0.446 115.208 115.700 -0.078 0.000 2.562 185 S HA 0.179 4.649 4.470 0.000 0.000 0.221 185 S C 0.897 175.451 174.600 -0.076 0.000 0.975 185 S CA 0.261 58.422 58.200 -0.066 0.000 0.918 185 S CB 0.220 63.385 63.200 -0.059 0.000 0.772 185 S HN 0.229 nan 8.310 nan 0.000 0.531 186 G N 1.021 109.754 108.800 -0.111 0.000 2.495 186 G HA2 0.548 4.508 3.960 0.000 0.000 0.294 186 G HA3 0.548 4.508 3.960 0.000 0.000 0.294 186 G C -3.485 171.296 174.900 -0.199 0.000 1.397 186 G CA -0.976 44.048 45.100 -0.126 0.000 0.790 186 G HN 0.133 nan 8.290 nan 0.000 0.486 187 P HA 0.552 nan 4.420 nan 0.000 0.280 187 P C -0.649 176.299 177.300 -0.588 0.000 1.272 187 P CA -0.389 62.474 63.100 -0.395 0.000 0.819 187 P CB 1.671 33.095 31.700 -0.460 0.000 1.122 188 M N -0.033 119.165 119.600 -0.670 0.000 2.690 188 M HA 0.490 4.970 4.480 0.000 0.000 0.302 188 M C -0.867 174.865 176.300 -0.947 0.000 1.234 188 M CA -0.678 54.212 55.300 -0.684 0.000 0.853 188 M CB 1.905 34.220 32.600 -0.474 0.000 1.748 188 M HN 0.219 nan 8.290 nan 0.000 0.469 189 F N -0.724 118.897 119.950 -0.549 0.000 2.561 189 F HA 0.574 5.101 4.527 0.000 0.000 0.321 189 F C -0.099 175.363 175.800 -0.564 0.000 1.065 189 F CA -0.652 56.960 58.000 -0.646 0.000 0.934 189 F CB 2.221 40.566 39.000 -1.093 0.000 1.215 189 F HN 0.291 nan 8.300 nan 0.000 0.471 190 T N 0.819 115.310 114.554 -0.104 0.000 2.890 190 T HA 0.161 4.511 4.350 0.000 0.000 0.295 190 T C -1.223 173.543 174.700 0.110 0.000 0.993 190 T CA -0.520 61.569 62.100 -0.018 0.000 0.979 190 T CB 0.536 69.310 68.868 -0.157 0.000 0.967 190 T HN 0.534 nan 8.240 nan 0.000 0.441 191 H N 4.256 123.454 119.070 0.213 0.000 2.562 191 H HA 0.474 5.030 4.556 0.000 0.000 0.314 191 H C -0.468 174.888 175.328 0.046 0.000 1.079 191 H CA -0.370 55.765 56.048 0.146 0.000 1.349 191 H CB 0.668 30.529 29.762 0.166 0.000 1.432 191 H HN 0.545 nan 8.280 nan 0.000 0.479 192 R N 4.324 124.610 120.500 -0.357 0.000 2.686 192 R HA 0.438 4.778 4.340 0.000 0.000 0.283 192 R C -0.543 175.623 176.300 -0.223 0.000 0.978 192 R CA -1.008 54.996 56.100 -0.159 0.000 0.897 192 R CB 2.641 32.862 30.300 -0.132 0.000 1.192 192 R HN 0.734 nan 8.270 nan 0.000 0.457 193 R N -0.067 120.450 120.500 0.028 0.000 2.698 193 R HA 0.642 4.982 4.340 0.000 0.000 0.275 193 R C -1.074 175.345 176.300 0.199 0.000 1.001 193 R CA -0.882 55.269 56.100 0.086 0.000 0.896 193 R CB 1.799 32.188 30.300 0.149 0.000 1.218 193 R HN 0.411 nan 8.270 nan 0.000 0.462 194 V N -1.600 118.418 119.914 0.174 0.000 3.001 194 V HA 0.642 4.762 4.120 0.000 0.000 0.314 194 V C -0.755 175.448 176.094 0.182 0.000 1.099 194 V CA -0.938 61.471 62.300 0.182 0.000 0.989 194 V CB 2.092 34.014 31.823 0.165 0.000 1.040 194 V HN 0.939 nan 8.190 nan 0.000 0.434 195 E N 1.527 121.818 120.200 0.153 0.000 2.182 195 E HA 0.507 4.857 4.350 0.000 0.000 0.258 195 E C -1.216 175.403 176.600 0.033 0.000 0.879 195 E CA -0.384 56.088 56.400 0.121 0.000 0.754 195 E CB 2.074 31.864 29.700 0.149 0.000 1.162 195 E HN 0.842 nan 8.360 nan 0.000 0.419 196 E N 1.362 121.556 120.200 -0.010 0.000 2.191 196 E HA 0.440 4.790 4.350 0.000 0.000 0.274 196 E C -0.844 175.583 176.600 -0.289 0.000 0.948 196 E CA -0.659 55.574 56.400 -0.279 0.000 0.802 196 E CB 2.021 31.477 29.700 -0.407 0.000 1.137 196 E HN 0.127 nan 8.360 nan 0.000 0.397 197 T N 2.622 116.911 114.554 -0.441 0.000 3.103 197 T HA 0.254 4.604 4.350 0.000 0.000 0.352 197 T C -1.160 173.423 174.700 -0.195 0.000 1.048 197 T CA -0.791 61.184 62.100 -0.208 0.000 1.175 197 T CB -0.039 68.786 68.868 -0.071 0.000 1.029 197 T HN 0.329 nan 8.240 nan 0.000 0.498 198 H N 1.442 120.397 119.070 -0.192 0.000 2.670 198 H HA 0.842 5.398 4.556 0.000 0.000 0.361 198 H C 0.484 175.728 175.328 -0.140 0.000 1.169 198 H CA -0.681 55.219 56.048 -0.248 0.000 1.198 198 H CB 2.007 31.447 29.762 -0.536 0.000 1.700 198 H HN 0.627 nan 8.280 nan 0.000 0.542 199 T N -2.650 111.907 114.554 0.006 0.000 2.812 199 T HA 0.348 4.698 4.350 0.000 0.000 0.294 199 T C 0.588 175.230 174.700 -0.097 0.000 1.159 199 T CA -1.074 61.011 62.100 -0.025 0.000 1.008 199 T CB 1.889 70.744 68.868 -0.021 0.000 1.289 199 T HN 0.414 nan 8.240 nan 0.000 0.514 200 K N 0.007 120.346 120.400 -0.103 0.000 2.525 200 K HA 0.098 4.418 4.320 0.000 0.000 0.192 200 K C 1.175 177.679 176.600 -0.161 0.000 1.029 200 K CA 0.750 56.935 56.287 -0.169 0.000 1.029 200 K CB 0.127 32.538 32.500 -0.148 0.000 0.814 200 K HN 0.624 nan 8.250 nan 0.000 0.503 201 E N -0.409 119.725 120.200 -0.111 0.000 2.441 201 E HA 0.100 4.450 4.350 0.000 0.000 0.212 201 E C -0.150 176.406 176.600 -0.073 0.000 0.840 201 E CA 0.049 56.397 56.400 -0.086 0.000 1.143 201 E CB 0.684 30.351 29.700 -0.054 0.000 1.153 201 E HN 0.131 nan 8.360 nan 0.000 0.539 202 N N 1.284 119.944 118.700 -0.066 0.000 2.410 202 N HA 0.315 5.056 4.740 0.000 0.000 0.287 202 N C -1.418 174.072 175.510 -0.034 0.000 1.044 202 N CA -0.335 52.690 53.050 -0.042 0.000 0.881 202 N CB 2.382 40.859 38.487 -0.016 0.000 1.405 202 N HN -0.105 nan 8.380 nan 0.000 0.490 203 L N 1.635 122.831 121.223 -0.045 0.000 2.325 203 L HA 0.829 5.170 4.340 0.000 0.000 0.278 203 L C 0.048 176.996 176.870 0.129 0.000 1.023 203 L CA -0.593 54.251 54.840 0.008 0.000 0.811 203 L CB 1.675 43.541 42.059 -0.322 0.000 1.249 203 L HN 0.633 nan 8.230 nan 0.000 0.431 204 A N 4.490 127.465 122.820 0.259 0.000 2.520 204 A HA 0.973 5.293 4.320 0.000 0.000 0.298 204 A C -0.909 176.713 177.584 0.063 0.000 1.051 204 A CA -0.487 51.616 52.037 0.109 0.000 0.690 204 A CB 1.858 20.884 19.000 0.042 0.000 1.281 204 A HN 0.782 nan 8.150 nan 0.000 0.402 205 M N 0.772 120.404 119.600 0.054 0.000 2.643 205 M HA 0.755 5.235 4.480 0.000 0.000 0.276 205 M C -2.144 174.159 176.300 0.005 0.000 1.200 205 M CA -0.704 54.609 55.300 0.022 0.000 0.863 205 M CB 1.698 34.343 32.600 0.074 0.000 1.711 205 M HN 0.399 nan 8.290 nan 0.000 0.492 206 V N 1.240 121.146 119.914 -0.014 0.000 2.555 206 V HA 0.649 4.769 4.120 0.000 0.000 0.302 206 V C -0.919 175.103 176.094 -0.119 0.000 1.038 206 V CA -0.291 61.945 62.300 -0.107 0.000 0.887 206 V CB 1.777 33.534 31.823 -0.109 0.000 0.991 206 V HN 0.905 nan 8.190 nan 0.000 0.434 207 E N 3.089 123.157 120.200 -0.221 0.000 2.248 207 E HA 0.553 4.903 4.350 0.000 0.000 0.267 207 E C -2.076 174.374 176.600 -0.249 0.000 0.877 207 E CA -0.611 55.727 56.400 -0.103 0.000 0.759 207 E CB 1.895 31.631 29.700 0.059 0.000 1.182 207 E HN 0.624 nan 8.360 nan 0.000 0.418 208 Y N 2.104 122.470 120.300 0.110 0.000 2.328 208 Y HA 0.327 4.877 4.550 0.000 0.000 0.336 208 Y C -0.182 175.798 175.900 0.134 0.000 0.960 208 Y CA -0.708 57.465 58.100 0.121 0.000 1.134 208 Y CB 1.923 40.449 38.460 0.111 0.000 1.166 208 Y HN 0.350 nan 8.280 nan 0.000 0.464 209 Q N 3.424 123.382 119.800 0.264 0.000 2.337 209 Q HA 0.532 4.872 4.340 0.000 0.000 0.270 209 Q C -1.329 174.779 176.000 0.180 0.000 1.043 209 Q CA -1.016 54.902 55.803 0.192 0.000 0.794 209 Q CB 2.863 31.685 28.738 0.141 0.000 1.281 209 Q HN 0.623 nan 8.270 nan 0.000 0.446 210 Q N 1.568 121.471 119.800 0.172 0.000 2.275 210 Q HA 0.412 4.752 4.340 0.000 0.000 0.266 210 Q C -1.108 174.991 176.000 0.165 0.000 1.002 210 Q CA -0.540 55.349 55.803 0.143 0.000 0.761 210 Q CB 2.708 31.523 28.738 0.129 0.000 1.255 210 Q HN 0.367 nan 8.270 nan 0.000 0.446 211 V N 4.256 124.144 119.914 -0.044 0.000 2.546 211 V HA 0.579 4.699 4.120 0.000 0.000 0.284 211 V C -0.359 175.793 176.094 0.097 0.000 1.050 211 V CA -0.142 62.066 62.300 -0.153 0.000 0.981 211 V CB 0.133 31.513 31.823 -0.738 0.000 0.990 211 V HN 0.667 nan 8.190 nan 0.000 0.474 212 F N 2.284 122.207 119.950 -0.044 0.000 2.686 212 F HA 0.685 5.212 4.527 0.000 0.000 0.311 212 F C -0.297 175.554 175.800 0.084 0.000 1.128 212 F CA -1.066 56.938 58.000 0.007 0.000 0.946 212 F CB 2.030 41.035 39.000 0.009 0.000 1.336 212 F HN 0.388 nan 8.300 nan 0.000 0.457 213 N N 0.466 119.260 118.700 0.157 0.000 2.545 213 N HA 0.326 5.066 4.740 0.000 0.000 0.283 213 N C -1.479 174.125 175.510 0.156 0.000 1.596 213 N CA 0.163 53.264 53.050 0.086 0.000 0.862 213 N CB 0.538 38.985 38.487 -0.066 0.000 1.422 213 N HN 0.985 nan 8.380 nan 0.000 0.489 214 S N -1.595 114.262 115.700 0.261 0.000 2.578 214 S HA 0.747 5.217 4.470 0.000 0.000 0.272 214 S C -0.654 174.047 174.600 0.168 0.000 1.145 214 S CA -0.698 57.599 58.200 0.161 0.000 0.835 214 S CB 0.963 64.220 63.200 0.095 0.000 1.104 214 S HN 0.485 nan 8.310 nan 0.000 0.458 215 A N 2.429 125.290 122.820 0.068 0.000 2.561 215 A HA 0.467 4.787 4.320 0.000 0.000 0.234 215 A C -0.448 177.116 177.584 -0.032 0.000 1.055 215 A CA -0.502 51.542 52.037 0.011 0.000 0.756 215 A CB -0.631 18.361 19.000 -0.014 0.000 0.986 215 A HN 0.802 nan 8.150 nan 0.000 0.505 216 P HA -0.086 nan 4.420 nan 0.000 0.222 216 P C 0.364 177.596 177.300 -0.112 0.000 1.147 216 P CA 1.162 64.159 63.100 -0.172 0.000 0.790 216 P CB 0.277 31.828 31.700 -0.249 0.000 0.780 217 R N 0.092 120.545 120.500 -0.079 0.000 2.930 217 R HA 0.253 4.593 4.340 0.000 0.000 0.257 217 R C 0.249 176.525 176.300 -0.040 0.000 1.107 217 R CA -0.853 55.211 56.100 -0.060 0.000 0.999 217 R CB 0.926 31.191 30.300 -0.059 0.000 1.209 217 R HN 0.041 nan 8.270 nan 0.000 0.486 218 D N 0.000 120.380 120.400 -0.033 0.000 6.856 218 D HA 0.000 4.640 4.640 0.000 0.000 0.175 218 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 218 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 218 D HN 0.000 nan 8.370 nan 0.000 0.683