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 1yzw_1_C DATA FIRST_RESID 4 DATA SEQUENCE GLLKESMRIK MYMEGTVNGH YFKCEGEGDG NPFAGTQSMR IHVTEGAPLP DATA SEQUENCE FAFDILAPCC XXXSRTFVHH TAEIPDFFKQ SFPEGFTWER TTTYEDGGIL DATA SEQUENCE TAHQDTSLEG NCLIYKVKVH GTNFPADGPV MKNKSGGWEP STEVVYPENG DATA SEQUENCE VLCGRNVMAL KVGDRHLICH HYTSYRSKKA VRALTMPGFH FTDIRLQMLR DATA SEQUENCE KKKDEYFELY EASVARYSDL PEK 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.926 174.900 0.044 0.000 0.946 4 G CA 0.000 45.130 45.100 0.050 0.000 0.502 5 L N 1.167 122.415 121.223 0.042 0.000 2.056 5 L HA 0.314 4.653 4.340 -0.000 0.000 0.207 5 L C 0.941 177.782 176.870 -0.048 0.000 1.078 5 L CA 0.834 55.679 54.840 0.008 0.000 0.749 5 L CB -0.375 41.702 42.059 0.029 0.000 0.901 5 L HN 0.080 nan 8.230 nan 0.000 0.433 6 L N -0.184 121.013 121.223 -0.044 0.000 2.334 6 L HA 0.382 4.722 4.340 -0.000 0.000 0.275 6 L C -0.304 176.614 176.870 0.079 0.000 1.036 6 L CA -0.467 54.308 54.840 -0.108 0.000 0.807 6 L CB 1.353 43.236 42.059 -0.293 0.000 1.231 6 L HN 0.006 nan 8.230 nan 0.000 0.438 7 K N 0.610 121.050 120.400 0.067 0.000 2.350 7 K HA 0.242 4.562 4.320 -0.000 0.000 0.241 7 K C 0.260 177.004 176.600 0.240 0.000 0.994 7 K CA -0.843 55.544 56.287 0.167 0.000 0.839 7 K CB 2.235 34.786 32.500 0.085 0.000 1.244 7 K HN 0.403 nan 8.250 nan 0.000 0.443 8 E N 0.752 121.106 120.200 0.256 0.000 2.147 8 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 8 E C -0.010 176.709 176.600 0.199 0.000 1.005 8 E CA 1.422 57.977 56.400 0.258 0.000 0.810 8 E CB 0.178 29.970 29.700 0.154 0.000 0.736 8 E HN 0.355 nan 8.360 nan 0.000 0.460 9 S N -0.615 115.172 115.700 0.144 0.000 2.561 9 S HA 0.527 4.997 4.470 -0.000 0.000 0.303 9 S C -0.953 173.713 174.600 0.111 0.000 1.110 9 S CA -0.972 57.307 58.200 0.132 0.000 1.034 9 S CB 0.539 63.799 63.200 0.100 0.000 1.010 9 S HN 0.102 nan 8.310 nan 0.000 0.482 10 M N 3.502 123.193 119.600 0.152 0.000 2.602 10 M HA 0.526 5.006 4.480 -0.000 0.000 0.312 10 M C -0.198 176.173 176.300 0.118 0.000 1.181 10 M CA -0.517 54.858 55.300 0.126 0.000 0.910 10 M CB 2.033 34.723 32.600 0.150 0.000 1.723 10 M HN 0.610 nan 8.290 nan 0.000 0.459 11 R N 1.187 121.723 120.500 0.060 0.000 2.500 11 R HA 0.769 5.108 4.340 -0.000 0.000 0.277 11 R C -0.688 175.605 176.300 -0.012 0.000 1.026 11 R CA -0.657 55.454 56.100 0.018 0.000 1.058 11 R CB 1.265 31.568 30.300 0.004 0.000 1.078 11 R HN 0.459 nan 8.270 nan 0.000 0.509 12 I N 1.630 122.153 120.570 -0.079 0.000 2.582 12 I HA 0.360 4.529 4.170 -0.000 0.000 0.292 12 I C -0.565 175.430 176.117 -0.204 0.000 1.066 12 I CA -0.737 60.438 61.300 -0.207 0.000 1.053 12 I CB 1.903 39.751 38.000 -0.254 0.000 1.241 12 I HN 0.518 nan 8.210 nan 0.000 0.421 13 K N 6.204 126.442 120.400 -0.269 0.000 2.443 13 K HA 0.641 4.961 4.320 -0.000 0.000 0.252 13 K C -0.968 175.434 176.600 -0.330 0.000 0.933 13 K CA -0.613 55.524 56.287 -0.250 0.000 0.792 13 K CB 3.298 35.726 32.500 -0.120 0.000 1.185 13 K HN 0.554 nan 8.250 nan 0.000 0.425 14 M N 3.319 122.682 119.600 -0.394 0.000 2.393 14 M HA 0.421 4.901 4.480 -0.000 0.000 0.316 14 M C -1.850 174.164 176.300 -0.476 0.000 1.087 14 M CA -0.744 54.433 55.300 -0.205 0.000 0.937 14 M CB 1.357 34.000 32.600 0.071 0.000 1.668 14 M HN 0.645 nan 8.290 nan 0.000 0.438 15 Y N 4.819 125.209 120.300 0.150 0.000 2.363 15 Y HA 0.468 5.018 4.550 -0.000 0.000 0.325 15 Y C -0.415 175.561 175.900 0.127 0.000 0.984 15 Y CA -0.602 57.574 58.100 0.127 0.000 1.248 15 Y CB 1.564 40.077 38.460 0.089 0.000 1.116 15 Y HN 0.656 nan 8.280 nan 0.000 0.470 16 M N 4.849 124.595 119.600 0.244 0.000 2.383 16 M HA 0.609 5.089 4.480 -0.000 0.000 0.325 16 M C -1.309 175.056 176.300 0.108 0.000 1.092 16 M CA -0.215 55.207 55.300 0.203 0.000 0.961 16 M CB 2.057 34.823 32.600 0.277 0.000 1.672 16 M HN 0.820 nan 8.290 nan 0.000 0.438 17 E N 3.238 123.408 120.200 -0.050 0.000 2.433 17 E HA 0.934 5.284 4.350 -0.000 0.000 0.278 17 E C -0.870 175.406 176.600 -0.541 0.000 0.976 17 E CA -1.019 55.147 56.400 -0.389 0.000 0.793 17 E CB 2.169 31.763 29.700 -0.177 0.000 1.311 17 E HN 0.952 nan 8.360 nan 0.000 0.460 18 G N 0.146 108.364 108.800 -0.969 0.000 2.351 18 G HA2 0.414 4.374 3.960 -0.000 0.000 0.279 18 G HA3 0.414 4.374 3.960 -0.000 0.000 0.279 18 G C -1.166 173.424 174.900 -0.516 0.000 1.297 18 G CA -0.188 44.603 45.100 -0.515 0.000 0.886 18 G HN 1.108 nan 8.290 nan 0.000 0.493 19 T N -2.751 111.802 114.554 -0.003 0.000 2.912 19 T HA 0.723 5.072 4.350 -0.000 0.000 0.299 19 T C -1.286 173.503 174.700 0.148 0.000 1.052 19 T CA -0.686 61.522 62.100 0.179 0.000 0.996 19 T CB 2.004 70.984 68.868 0.185 0.000 1.070 19 T HN 1.314 nan 8.240 nan 0.000 0.465 20 V N 3.250 123.226 119.914 0.103 0.000 2.483 20 V HA 0.434 4.554 4.120 -0.000 0.000 0.297 20 V C -0.118 175.892 176.094 -0.140 0.000 1.027 20 V CA -1.002 61.141 62.300 -0.263 0.000 0.855 20 V CB 1.145 32.336 31.823 -1.053 0.000 0.995 20 V HN 1.081 nan 8.190 nan 0.000 0.424 21 N N 4.030 122.687 118.700 -0.072 0.000 2.708 21 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 21 N C 1.247 176.809 175.510 0.088 0.000 1.017 21 N CA 1.847 54.916 53.050 0.032 0.000 0.742 21 N CB -0.927 37.584 38.487 0.040 0.000 0.943 21 N HN 1.501 nan 8.380 nan 0.000 0.539 22 G N -1.605 107.253 108.800 0.097 0.000 2.205 22 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.261 22 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.261 22 G C -0.067 174.963 174.900 0.216 0.000 0.980 22 G CA 0.637 45.823 45.100 0.144 0.000 0.632 22 G HN 0.871 nan 8.290 nan 0.000 0.533 23 H N -0.062 119.118 119.070 0.183 0.000 2.864 23 H HA 0.516 5.072 4.556 -0.000 0.000 0.281 23 H C 0.220 175.769 175.328 0.369 0.000 1.093 23 H CA -0.747 55.463 56.048 0.270 0.000 1.453 23 H CB -0.124 29.824 29.762 0.310 0.000 1.462 23 H HN 0.289 nan 8.280 nan 0.000 0.480 24 Y N 6.944 127.154 120.300 -0.150 0.000 2.511 24 Y HA 0.235 4.785 4.550 -0.000 0.000 0.332 24 Y C -1.105 174.766 175.900 -0.048 0.000 1.177 24 Y CA -0.235 57.804 58.100 -0.101 0.000 1.422 24 Y CB 0.032 38.422 38.460 -0.117 0.000 1.271 24 Y HN 0.591 nan 8.280 nan 0.000 0.550 25 F N 3.586 123.110 119.950 -0.709 0.000 2.613 25 F HA 0.710 5.236 4.527 -0.000 0.000 0.310 25 F C -1.655 173.736 175.800 -0.683 0.000 1.085 25 F CA -1.449 56.278 58.000 -0.454 0.000 0.945 25 F CB 1.654 40.668 39.000 0.023 0.000 1.298 25 F HN 0.367 nan 8.300 nan 0.000 0.455 26 K N 1.963 122.249 120.400 -0.190 0.000 2.422 26 K HA 0.812 5.132 4.320 -0.000 0.000 0.251 26 K C -1.718 175.013 176.600 0.219 0.000 0.933 26 K CA -0.563 55.687 56.287 -0.062 0.000 0.798 26 K CB 2.031 34.538 32.500 0.011 0.000 1.238 26 K HN 1.148 nan 8.250 nan 0.000 0.428 27 C N 0.191 119.649 119.300 0.264 0.000 3.239 27 C HA 0.658 5.118 4.460 -0.000 0.000 0.317 27 C C -1.182 173.952 174.990 0.239 0.000 1.310 27 C CA -0.878 58.312 59.018 0.287 0.000 1.371 27 C CB 1.295 29.255 27.740 0.367 0.000 1.714 27 C HN 1.015 nan 8.230 nan 0.000 0.473 28 E N 0.409 120.734 120.200 0.209 0.000 2.266 28 E HA 0.669 5.019 4.350 -0.000 0.000 0.268 28 E C -0.295 176.368 176.600 0.104 0.000 0.879 28 E CA -0.290 56.170 56.400 0.099 0.000 0.762 28 E CB 2.195 31.960 29.700 0.108 0.000 1.199 28 E HN 1.170 nan 8.360 nan 0.000 0.422 29 G N 2.079 110.862 108.800 -0.029 0.000 2.498 29 G HA2 0.555 4.515 3.960 -0.000 0.000 0.312 29 G HA3 0.555 4.515 3.960 -0.000 0.000 0.312 29 G C -1.334 173.535 174.900 -0.051 0.000 1.230 29 G CA -0.702 44.405 45.100 0.011 0.000 0.968 29 G HN 0.524 nan 8.290 nan 0.000 0.481 30 E N -0.598 119.607 120.200 0.008 0.000 2.308 30 E HA 0.741 5.090 4.350 -0.000 0.000 0.275 30 E C -0.179 176.411 176.600 -0.016 0.000 0.890 30 E CA -0.881 55.508 56.400 -0.018 0.000 0.754 30 E CB 1.832 31.548 29.700 0.026 0.000 1.207 30 E HN 0.901 nan 8.360 nan 0.000 0.426 31 G N 1.192 109.960 108.800 -0.054 0.000 2.687 31 G HA2 0.669 4.629 3.960 -0.000 0.000 0.291 31 G HA3 0.669 4.629 3.960 -0.000 0.000 0.291 31 G C -1.719 173.135 174.900 -0.077 0.000 1.420 31 G CA -0.456 44.604 45.100 -0.068 0.000 0.796 31 G HN 0.831 nan 8.290 nan 0.000 0.485 32 D N -1.466 118.872 120.400 -0.102 0.000 2.599 32 D HA 0.673 5.313 4.640 -0.000 0.000 0.252 32 D C -0.170 176.024 176.300 -0.178 0.000 1.232 32 D CA -0.290 53.663 54.000 -0.078 0.000 0.819 32 D CB 1.772 42.569 40.800 -0.005 0.000 1.401 32 D HN 1.334 nan 8.370 nan 0.000 0.429 33 G N -0.222 108.529 108.800 -0.083 0.000 2.495 33 G HA2 0.309 4.269 3.960 -0.000 0.000 0.294 33 G HA3 0.309 4.269 3.960 -0.000 0.000 0.294 33 G C -1.852 173.235 174.900 0.311 0.000 1.397 33 G CA -0.833 44.224 45.100 -0.071 0.000 0.790 33 G HN 0.493 nan 8.290 nan 0.000 0.486 34 N N 0.682 119.583 118.700 0.335 0.000 2.558 34 N HA 0.445 5.185 4.740 -0.000 0.000 0.242 34 N C -1.656 174.058 175.510 0.340 0.000 0.979 34 N CA -2.228 51.015 53.050 0.322 0.000 0.931 34 N CB 2.419 41.051 38.487 0.242 0.000 1.122 34 N HN -0.021 nan 8.380 nan 0.000 0.508 35 P HA -0.071 nan 4.420 nan 0.000 0.216 35 P C 0.848 177.960 177.300 -0.314 0.000 1.150 35 P CA 1.382 64.175 63.100 -0.511 0.000 0.843 35 P CB 0.095 31.203 31.700 -0.987 0.000 0.787 36 F N -0.372 119.609 119.950 0.052 0.000 2.187 36 F HA 0.046 4.573 4.527 -0.000 0.000 0.295 36 F C 2.515 178.438 175.800 0.205 0.000 1.091 36 F CA 0.900 58.949 58.000 0.081 0.000 1.308 36 F CB -1.284 37.751 39.000 0.058 0.000 1.030 36 F HN -0.160 nan 8.300 nan 0.000 0.487 37 A N 0.035 123.086 122.820 0.386 0.000 2.067 37 A HA 0.245 4.564 4.320 -0.000 0.000 0.219 37 A C 2.019 179.759 177.584 0.260 0.000 1.158 37 A CA 1.172 53.399 52.037 0.317 0.000 0.661 37 A CB -1.306 17.827 19.000 0.221 0.000 0.801 37 A HN 0.683 nan 8.150 nan 0.000 0.452 38 G N -1.020 107.925 108.800 0.243 0.000 2.137 38 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.237 38 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.237 38 G C 0.312 175.284 174.900 0.120 0.000 1.002 38 G CA 0.919 46.136 45.100 0.194 0.000 0.702 38 G HN 1.599 nan 8.290 nan 0.000 0.515 39 T N -2.525 112.100 114.554 0.118 0.000 2.908 39 T HA 0.820 5.170 4.350 -0.000 0.000 0.290 39 T C -0.569 174.032 174.700 -0.165 0.000 1.034 39 T CA 0.261 62.315 62.100 -0.078 0.000 1.010 39 T CB 2.602 71.487 68.868 0.028 0.000 1.068 39 T HN 1.429 nan 8.240 nan 0.000 0.481 40 Q N 0.088 119.615 119.800 -0.455 0.000 2.633 40 Q HA 0.649 4.989 4.340 -0.000 0.000 0.289 40 Q C -1.663 174.110 176.000 -0.377 0.000 0.940 40 Q CA -1.140 54.372 55.803 -0.485 0.000 0.785 40 Q CB 1.431 29.665 28.738 -0.840 0.000 1.467 40 Q HN 0.934 nan 8.270 nan 0.000 0.401 41 S N 0.859 116.441 115.700 -0.197 0.000 2.595 41 S HA 0.877 5.347 4.470 -0.000 0.000 0.281 41 S C -0.774 173.786 174.600 -0.066 0.000 1.117 41 S CA -0.778 57.398 58.200 -0.040 0.000 0.873 41 S CB 2.238 65.504 63.200 0.109 0.000 1.108 41 S HN 0.794 nan 8.310 nan 0.000 0.477 42 M N 1.183 120.769 119.600 -0.023 0.000 2.413 42 M HA 0.562 5.042 4.480 -0.000 0.000 0.287 42 M C -2.102 174.171 176.300 -0.045 0.000 1.186 42 M CA -0.424 54.861 55.300 -0.024 0.000 0.927 42 M CB 2.128 34.729 32.600 0.001 0.000 1.715 42 M HN 0.811 nan 8.290 nan 0.000 0.478 43 R N 3.091 123.561 120.500 -0.050 0.000 2.338 43 R HA 0.696 5.036 4.340 -0.000 0.000 0.317 43 R C -1.476 174.691 176.300 -0.223 0.000 0.968 43 R CA -0.172 55.833 56.100 -0.158 0.000 0.849 43 R CB 1.016 31.341 30.300 0.042 0.000 1.128 43 R HN 0.514 nan 8.270 nan 0.000 0.448 44 I N 3.112 123.434 120.570 -0.415 0.000 2.433 44 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 44 I C -0.294 175.580 176.117 -0.404 0.000 1.001 44 I CA -0.413 60.735 61.300 -0.252 0.000 1.119 44 I CB 1.560 39.511 38.000 -0.082 0.000 1.289 44 I HN 0.426 nan 8.210 nan 0.000 0.438 45 H N 5.372 124.508 119.070 0.110 0.000 2.646 45 H HA 0.383 4.939 4.556 -0.000 0.000 0.328 45 H C -0.894 174.521 175.328 0.145 0.000 0.998 45 H CA -0.776 55.352 56.048 0.132 0.000 1.225 45 H CB 1.964 31.801 29.762 0.126 0.000 1.457 45 H HN 0.201 nan 8.280 nan 0.000 0.505 46 V N 4.170 124.223 119.914 0.230 0.000 2.381 46 V HA -0.051 4.069 4.120 -0.000 0.000 0.257 46 V C 1.627 177.839 176.094 0.196 0.000 1.057 46 V CA 0.239 62.678 62.300 0.232 0.000 1.013 46 V CB 0.254 32.207 31.823 0.217 0.000 1.069 46 V HN 0.887 nan 8.190 nan 0.000 0.484 47 T N 0.805 115.477 114.554 0.198 0.000 3.067 47 T HA 0.122 4.471 4.350 -0.000 0.000 0.261 47 T C 0.466 175.256 174.700 0.149 0.000 1.110 47 T CA 0.368 62.563 62.100 0.158 0.000 1.113 47 T CB 0.399 69.361 68.868 0.156 0.000 0.917 47 T HN 0.625 nan 8.240 nan 0.000 0.499 48 E N -0.736 119.564 120.200 0.166 0.000 2.335 48 E HA 0.464 4.814 4.350 -0.000 0.000 0.280 48 E C -0.089 176.620 176.600 0.181 0.000 0.918 48 E CA -0.222 56.280 56.400 0.170 0.000 0.765 48 E CB 1.376 31.200 29.700 0.207 0.000 1.218 48 E HN 0.257 nan 8.360 nan 0.000 0.425 49 G N 1.781 110.698 108.800 0.195 0.000 2.149 49 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.235 49 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.235 49 G C -0.033 175.075 174.900 0.347 0.000 1.018 49 G CA 0.135 45.397 45.100 0.270 0.000 0.728 49 G HN 0.641 nan 8.290 nan 0.000 0.508 50 A N 0.444 123.386 122.820 0.203 0.000 2.303 50 A HA 0.859 5.179 4.320 -0.000 0.000 0.317 50 A C -1.055 176.584 177.584 0.093 0.000 1.149 50 A CA -0.980 51.132 52.037 0.124 0.000 0.822 50 A CB 0.708 19.764 19.000 0.093 0.000 1.131 50 A HN 0.382 nan 8.150 nan 0.000 0.493 51 P HA 0.301 nan 4.420 nan 0.000 0.279 51 P C -0.682 176.572 177.300 -0.077 0.000 1.239 51 P CA -0.286 62.805 63.100 -0.014 0.000 0.789 51 P CB 0.555 32.233 31.700 -0.038 0.000 0.933 52 L N 4.990 126.128 121.223 -0.141 0.000 2.513 52 L HA 0.041 4.381 4.340 -0.000 0.000 0.272 52 L C -1.109 175.466 176.870 -0.493 0.000 1.187 52 L CA -1.118 53.461 54.840 -0.435 0.000 0.895 52 L CB 0.092 41.743 42.059 -0.680 0.000 1.147 52 L HN 0.320 nan 8.230 nan 0.000 0.483 53 P HA 0.065 nan 4.420 nan 0.000 0.253 53 P C -0.806 176.414 177.300 -0.134 0.000 1.508 53 P CA 0.248 63.167 63.100 -0.302 0.000 0.883 53 P CB -0.318 31.205 31.700 -0.295 0.000 1.519 54 F N -3.299 116.542 119.950 -0.182 0.000 2.711 54 F HA 0.750 5.277 4.527 -0.000 0.000 0.313 54 F C -0.942 174.759 175.800 -0.166 0.000 1.141 54 F CA -2.390 55.488 58.000 -0.203 0.000 0.941 54 F CB 0.347 39.159 39.000 -0.313 0.000 1.349 54 F HN -0.213 nan 8.300 nan 0.000 0.464 55 A N 1.463 124.332 122.820 0.082 0.000 2.515 55 A HA 0.208 4.528 4.320 -0.000 0.000 0.263 55 A C 0.448 178.052 177.584 0.033 0.000 1.096 55 A CA -0.169 51.876 52.037 0.013 0.000 0.769 55 A CB -0.842 18.132 19.000 -0.043 0.000 1.040 55 A HN 0.920 nan 8.150 nan 0.000 0.505 56 F N 2.116 121.917 119.950 -0.248 0.000 2.408 56 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 56 F C 1.449 177.130 175.800 -0.199 0.000 1.090 56 F CA 1.904 59.644 58.000 -0.433 0.000 1.427 56 F CB 0.062 38.323 39.000 -1.231 0.000 1.070 56 F HN 0.712 nan 8.300 nan 0.000 0.549 57 D N 0.914 121.303 120.400 -0.019 0.000 2.191 57 D HA -0.280 4.359 4.640 -0.000 0.000 0.195 57 D C 2.343 178.812 176.300 0.282 0.000 1.003 57 D CA 2.111 56.155 54.000 0.072 0.000 0.867 57 D CB -0.569 40.104 40.800 -0.211 0.000 0.926 57 D HN 0.588 nan 8.370 nan 0.000 0.450 58 I N -2.086 118.551 120.570 0.112 0.000 2.394 58 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 58 I C 1.991 178.122 176.117 0.025 0.000 1.136 58 I CA 1.041 62.472 61.300 0.219 0.000 1.425 58 I CB -0.364 37.628 38.000 -0.013 0.000 1.079 58 I HN -0.081 nan 8.210 nan 0.000 0.425 59 L N 1.261 122.290 121.223 -0.324 0.000 2.418 59 L HA 0.131 4.470 4.340 -0.000 0.000 0.218 59 L C 3.013 179.628 176.870 -0.426 0.000 1.125 59 L CA 0.647 55.188 54.840 -0.498 0.000 0.835 59 L CB -0.639 40.823 42.059 -0.996 0.000 0.953 59 L HN 0.304 nan 8.230 nan 0.000 0.454 60 A N 1.348 123.977 122.820 -0.318 0.000 1.883 60 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 60 A C -0.195 177.384 177.584 -0.007 0.000 1.186 60 A CA 1.570 53.585 52.037 -0.036 0.000 0.624 60 A CB -1.746 17.377 19.000 0.206 0.000 0.822 60 A HN 0.279 nan 8.150 nan 0.000 0.444 61 P HA -0.007 nan 4.420 nan 0.000 0.234 61 P C 0.824 178.084 177.300 -0.066 0.000 1.167 61 P CA 0.668 63.690 63.100 -0.130 0.000 0.763 61 P CB -0.340 31.238 31.700 -0.203 0.000 0.835 62 C N -2.388 116.938 119.300 0.043 0.000 2.673 62 C HA 0.139 4.599 4.460 -0.000 0.000 0.264 62 C C 1.636 176.793 174.990 0.278 0.000 1.304 62 C CA -0.289 58.878 59.018 0.249 0.000 1.727 62 C CB -1.270 26.616 27.740 0.244 0.000 1.932 62 C HN 0.229 nan 8.230 nan 0.000 0.563 68 R N 0.532 120.943 120.500 -0.148 0.000 2.323 68 R HA 0.090 4.430 4.340 -0.000 0.000 0.198 68 R C 1.442 177.487 176.300 -0.426 0.000 0.988 68 R CA 0.749 56.477 56.100 -0.620 0.000 1.041 68 R CB -0.873 28.349 30.300 -1.797 0.000 0.926 68 R HN 0.491 nan 8.270 nan 0.000 0.476 69 T N 0.321 114.896 114.554 0.033 0.000 2.915 69 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 69 T C 0.403 174.911 174.700 -0.321 0.000 1.071 69 T CA 0.846 62.930 62.100 -0.026 0.000 1.132 69 T CB -0.117 68.733 68.868 -0.030 0.000 0.878 69 T HN 0.062 nan 8.240 nan 0.000 0.479 70 F N 2.252 122.191 119.950 -0.018 0.000 2.467 70 F HA 0.460 4.987 4.527 -0.000 0.000 0.349 70 F C -0.329 175.444 175.800 -0.044 0.000 1.182 70 F CA -0.734 57.242 58.000 -0.040 0.000 1.279 70 F CB 0.083 39.060 39.000 -0.037 0.000 1.626 70 F HN -0.203 nan 8.300 nan 0.000 0.596 71 V N 1.231 121.195 119.914 0.083 0.000 2.623 71 V HA 0.176 4.296 4.120 -0.000 0.000 0.304 71 V C -0.438 175.765 176.094 0.181 0.000 1.054 71 V CA -0.970 61.383 62.300 0.089 0.000 0.882 71 V CB 1.841 33.687 31.823 0.038 0.000 1.002 71 V HN 0.421 nan 8.190 nan 0.000 0.424 72 H N 4.322 123.434 119.070 0.071 0.000 2.864 72 H HA 0.334 4.890 4.556 -0.000 0.000 0.281 72 H C -0.823 174.538 175.328 0.055 0.000 1.093 72 H CA -0.189 55.927 56.048 0.113 0.000 1.453 72 H CB 0.435 30.247 29.762 0.084 0.000 1.462 72 H HN 0.707 nan 8.280 nan 0.000 0.480 73 H N 3.140 122.024 119.070 -0.310 0.000 2.604 73 H HA 0.142 4.698 4.556 -0.000 0.000 0.306 73 H C 0.526 175.693 175.328 -0.267 0.000 1.075 73 H CA -0.041 55.880 56.048 -0.211 0.000 1.357 73 H CB 0.925 30.595 29.762 -0.153 0.000 1.426 73 H HN 0.653 nan 8.280 nan 0.000 0.470 74 T N -0.130 114.402 114.554 -0.037 0.000 2.897 74 T HA 0.516 4.866 4.350 -0.000 0.000 0.278 74 T C 1.008 175.723 174.700 0.024 0.000 0.981 74 T CA -0.510 61.615 62.100 0.042 0.000 0.973 74 T CB 1.277 70.212 68.868 0.112 0.000 1.092 74 T HN 0.782 nan 8.240 nan 0.000 0.543 75 A N 0.509 123.377 122.820 0.079 0.000 2.798 75 A HA -0.227 4.093 4.320 -0.000 0.000 0.282 75 A C 0.724 178.378 177.584 0.117 0.000 1.464 75 A CA 1.594 53.708 52.037 0.127 0.000 0.844 75 A CB -2.669 16.472 19.000 0.235 0.000 1.006 75 A HN 1.314 nan 8.150 nan 0.000 0.577 76 E N -3.000 117.236 120.200 0.061 0.000 2.586 76 E HA -0.238 4.112 4.350 -0.000 0.000 0.259 76 E C -0.022 176.598 176.600 0.034 0.000 1.107 76 E CA 0.898 57.324 56.400 0.044 0.000 0.754 76 E CB -1.785 27.947 29.700 0.053 0.000 1.335 76 E HN 0.872 nan 8.360 nan 0.000 0.411 77 I N 1.495 122.062 120.570 -0.004 0.000 2.471 77 I HA 0.109 4.279 4.170 -0.000 0.000 0.286 77 I C -1.742 174.347 176.117 -0.047 0.000 1.079 77 I CA -1.837 59.415 61.300 -0.081 0.000 1.398 77 I CB 0.225 38.024 38.000 -0.334 0.000 1.403 77 I HN -0.193 nan 8.210 nan 0.000 0.530 78 P HA -0.079 nan 4.420 nan 0.000 0.264 78 P C -0.696 176.512 177.300 -0.153 0.000 1.183 78 P CA 0.088 63.136 63.100 -0.088 0.000 0.763 78 P CB 0.384 32.062 31.700 -0.037 0.000 0.807 79 D N 2.979 123.205 120.400 -0.290 0.000 2.485 79 D HA 0.064 4.704 4.640 -0.000 0.000 0.221 79 D C 0.786 176.969 176.300 -0.195 0.000 1.112 79 D CA -0.566 53.156 54.000 -0.462 0.000 0.911 79 D CB -0.200 40.183 40.800 -0.696 0.000 1.019 79 D HN 0.165 nan 8.370 nan 0.000 0.516 80 F N 3.207 122.952 119.950 -0.342 0.000 2.115 80 F HA -0.269 4.258 4.527 -0.001 0.000 0.300 80 F C 1.138 176.596 175.800 -0.571 0.000 1.092 80 F CA 1.799 59.483 58.000 -0.526 0.000 1.245 80 F CB -0.163 38.328 39.000 -0.848 0.000 0.995 80 F HN 0.323 nan 8.300 nan 0.000 0.481 81 F N 0.072 119.901 119.950 -0.203 0.000 2.187 81 F HA -0.020 4.507 4.527 0.000 0.000 0.295 81 F C 2.331 178.103 175.800 -0.046 0.000 1.091 81 F CA 1.141 58.932 58.000 -0.349 0.000 1.308 81 F CB -0.687 38.102 39.000 -0.352 0.000 1.030 81 F HN -0.249 nan 8.300 nan 0.000 0.487 82 K N 0.206 120.701 120.400 0.159 0.000 2.155 82 K HA -0.145 4.174 4.320 -0.000 0.000 0.203 82 K C 1.926 178.616 176.600 0.151 0.000 1.052 82 K CA 1.083 57.489 56.287 0.198 0.000 0.948 82 K CB -0.294 32.203 32.500 -0.006 0.000 0.728 82 K HN 0.372 nan 8.250 nan 0.000 0.448 83 Q N 0.166 119.946 119.800 -0.033 0.000 2.291 83 Q HA -0.060 4.280 4.340 -0.000 0.000 0.205 83 Q C 1.755 177.682 176.000 -0.122 0.000 0.970 83 Q CA 1.028 56.783 55.803 -0.080 0.000 0.876 83 Q CB 0.121 28.766 28.738 -0.155 0.000 0.935 83 Q HN 0.150 nan 8.270 nan 0.000 0.455 84 S N 0.018 115.577 115.700 -0.234 0.000 2.515 84 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 84 S C 0.160 174.572 174.600 -0.314 0.000 0.987 84 S CA 0.354 58.345 58.200 -0.349 0.000 0.936 84 S CB 0.007 62.930 63.200 -0.462 0.000 0.766 84 S HN 0.163 nan 8.310 nan 0.000 0.528 85 F N 1.938 121.897 119.950 0.014 0.000 2.371 85 F HA 0.295 4.822 4.527 0.000 0.000 0.329 85 F C -1.102 174.700 175.800 0.003 0.000 1.107 85 F CA -2.204 55.810 58.000 0.024 0.000 1.137 85 F CB 0.414 39.432 39.000 0.030 0.000 1.214 85 F HN -0.111 nan 8.300 nan 0.000 0.536 86 P HA -0.056 nan 4.420 nan 0.000 0.227 86 P C 0.713 178.116 177.300 0.172 0.000 1.161 86 P CA 1.051 64.298 63.100 0.245 0.000 0.788 86 P CB 0.245 32.025 31.700 0.133 0.000 0.822 87 E N 0.418 120.642 120.200 0.040 0.000 2.070 87 E HA 0.051 4.401 4.350 -0.000 0.000 0.197 87 E C 1.434 177.982 176.600 -0.088 0.000 1.004 87 E CA 1.664 58.051 56.400 -0.021 0.000 0.805 87 E CB -0.822 28.847 29.700 -0.052 0.000 0.744 87 E HN 0.363 nan 8.360 nan 0.000 0.451 88 G N -0.808 107.813 108.800 -0.298 0.000 2.548 88 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.208 88 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.208 88 G C -0.545 174.194 174.900 -0.269 0.000 1.308 88 G CA -0.485 44.282 45.100 -0.556 0.000 0.924 88 G HN 0.431 nan 8.290 nan 0.000 0.540 89 F N -2.254 117.571 119.950 -0.207 0.000 2.779 89 F HA 0.909 5.436 4.527 -0.000 0.000 0.316 89 F C -0.024 175.834 175.800 0.098 0.000 1.164 89 F CA -0.169 57.806 58.000 -0.041 0.000 0.924 89 F CB 1.314 40.318 39.000 0.006 0.000 1.348 89 F HN 1.396 nan 8.300 nan 0.000 0.467 90 T N -1.377 113.451 114.554 0.458 0.000 2.901 90 T HA 0.760 5.110 4.350 -0.000 0.000 0.293 90 T C -1.545 173.515 174.700 0.599 0.000 1.084 90 T CA -0.619 61.665 62.100 0.307 0.000 1.008 90 T CB 2.341 71.285 68.868 0.126 0.000 1.170 90 T HN 1.353 nan 8.240 nan 0.000 0.509 91 W N 0.830 122.319 121.300 0.315 0.000 3.083 91 W HA 0.727 5.387 4.660 -0.001 0.000 0.333 91 W C -1.582 174.958 176.519 0.037 0.000 1.217 91 W CA -1.018 56.435 57.345 0.181 0.000 1.170 91 W CB 1.253 30.853 29.460 0.234 0.000 1.437 91 W HN 1.032 nan 8.180 nan 0.000 0.557 92 E N 2.300 122.679 120.200 0.299 0.000 2.278 92 E HA 0.596 4.946 4.350 -0.000 0.000 0.272 92 E C -1.680 174.985 176.600 0.108 0.000 0.890 92 E CA -0.942 55.498 56.400 0.067 0.000 0.770 92 E CB 3.198 32.901 29.700 0.006 0.000 1.212 92 E HN 0.569 nan 8.360 nan 0.000 0.415 93 R N 1.932 122.509 120.500 0.128 0.000 2.686 93 R HA 0.476 4.816 4.340 -0.000 0.000 0.286 93 R C -1.245 175.048 176.300 -0.011 0.000 0.969 93 R CA -0.423 55.710 56.100 0.055 0.000 0.898 93 R CB 2.482 32.810 30.300 0.047 0.000 1.183 93 R HN 0.590 nan 8.270 nan 0.000 0.456 94 T N 2.357 116.919 114.554 0.013 0.000 2.792 94 T HA 0.340 4.690 4.350 -0.000 0.000 0.280 94 T C -0.952 173.777 174.700 0.049 0.000 0.990 94 T CA -0.349 61.773 62.100 0.037 0.000 0.960 94 T CB 1.647 70.536 68.868 0.034 0.000 0.939 94 T HN 0.495 nan 8.240 nan 0.000 0.439 95 T N 3.087 117.635 114.554 -0.010 0.000 2.770 95 T HA 0.559 4.909 4.350 -0.000 0.000 0.283 95 T C 0.222 174.965 174.700 0.071 0.000 0.988 95 T CA -0.808 61.248 62.100 -0.073 0.000 0.957 95 T CB 0.988 69.722 68.868 -0.225 0.000 0.930 95 T HN 0.693 nan 8.240 nan 0.000 0.443 96 T N 1.246 115.860 114.554 0.100 0.000 2.779 96 T HA 0.615 4.964 4.350 -0.000 0.000 0.280 96 T C -0.790 173.955 174.700 0.075 0.000 0.987 96 T CA -0.732 61.447 62.100 0.132 0.000 0.966 96 T CB 0.350 69.314 68.868 0.160 0.000 0.933 96 T HN 0.368 nan 8.240 nan 0.000 0.442 97 Y N 1.476 121.810 120.300 0.058 0.000 2.310 97 Y HA 0.325 4.875 4.550 -0.000 0.000 0.326 97 Y C 1.730 177.675 175.900 0.075 0.000 1.151 97 Y CA -0.924 57.225 58.100 0.083 0.000 1.195 97 Y CB 1.175 39.647 38.460 0.019 0.000 1.210 97 Y HN 0.752 nan 8.280 nan 0.000 0.483 98 E N 0.800 121.141 120.200 0.234 0.000 2.409 98 E HA -0.161 4.188 4.350 -0.000 0.000 0.198 98 E C 0.475 177.147 176.600 0.119 0.000 1.024 98 E CA 1.085 57.588 56.400 0.171 0.000 0.861 98 E CB 0.100 29.905 29.700 0.174 0.000 0.788 98 E HN 0.700 nan 8.360 nan 0.000 0.521 99 D N -1.092 119.384 120.400 0.127 0.000 2.340 99 D HA 0.048 4.688 4.640 -0.000 0.000 0.217 99 D C 1.245 177.556 176.300 0.018 0.000 1.081 99 D CA 0.618 54.660 54.000 0.069 0.000 0.842 99 D CB 0.605 41.449 40.800 0.072 0.000 0.934 99 D HN 0.168 nan 8.370 nan 0.000 0.511 100 G N -0.578 108.225 108.800 0.006 0.000 2.307 100 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.210 100 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.210 100 G C 0.764 175.549 174.900 -0.192 0.000 1.005 100 G CA -0.097 44.967 45.100 -0.061 0.000 0.634 100 G HN 0.734 nan 8.290 nan 0.000 0.496 101 G N 0.156 108.734 108.800 -0.370 0.000 2.474 101 G HA2 0.461 4.421 3.960 -0.000 0.000 0.233 101 G HA3 0.461 4.421 3.960 -0.000 0.000 0.233 101 G C -0.237 174.315 174.900 -0.581 0.000 1.278 101 G CA 0.814 45.269 45.100 -1.074 0.000 0.861 101 G HN 1.392 nan 8.290 nan 0.000 0.567 102 I N 1.292 121.465 120.570 -0.661 0.000 2.692 102 I HA 0.618 4.788 4.170 -0.000 0.000 0.293 102 I C -1.437 174.721 176.117 0.068 0.000 1.200 102 I CA -1.110 60.121 61.300 -0.115 0.000 1.036 102 I CB 1.945 39.921 38.000 -0.041 0.000 1.258 102 I HN 0.456 nan 8.210 nan 0.000 0.421 103 L N 6.963 128.318 121.223 0.220 0.000 2.404 103 L HA 0.612 4.952 4.340 -0.000 0.000 0.272 103 L C -1.142 175.819 176.870 0.152 0.000 0.980 103 L CA -0.001 54.988 54.840 0.249 0.000 0.836 103 L CB 1.971 44.236 42.059 0.343 0.000 1.238 103 L HN 0.612 nan 8.230 nan 0.000 0.408 104 T N 3.827 118.473 114.554 0.153 0.000 2.794 104 T HA 0.822 5.171 4.350 -0.000 0.000 0.280 104 T C -0.467 174.281 174.700 0.080 0.000 0.987 104 T CA -0.430 61.725 62.100 0.091 0.000 0.993 104 T CB 1.638 70.577 68.868 0.119 0.000 0.939 104 T HN 0.672 nan 8.240 nan 0.000 0.449 105 A N 2.975 125.781 122.820 -0.023 0.000 2.449 105 A HA 0.761 5.081 4.320 -0.000 0.000 0.302 105 A C -1.430 175.931 177.584 -0.373 0.000 1.048 105 A CA -0.807 51.210 52.037 -0.033 0.000 0.708 105 A CB 0.952 20.052 19.000 0.167 0.000 1.274 105 A HN 0.948 nan 8.150 nan 0.000 0.410 106 H N 0.770 119.718 119.070 -0.203 0.000 2.589 106 H HA 0.647 5.202 4.556 -0.001 0.000 0.351 106 H C -0.453 174.542 175.328 -0.554 0.000 1.074 106 H CA -0.323 55.523 56.048 -0.337 0.000 1.203 106 H CB 1.746 31.409 29.762 -0.164 0.000 1.558 106 H HN 0.612 nan 8.280 nan 0.000 0.522 107 Q N 2.130 121.451 119.800 -0.798 0.000 2.397 107 Q HA 0.288 4.627 4.340 -0.000 0.000 0.275 107 Q C -1.514 174.197 176.000 -0.481 0.000 1.090 107 Q CA -0.901 54.416 55.803 -0.811 0.000 0.809 107 Q CB 3.035 30.835 28.738 -1.562 0.000 1.362 107 Q HN 0.795 nan 8.270 nan 0.000 0.431 108 D N 0.693 120.944 120.400 -0.249 0.000 2.502 108 D HA 0.409 5.049 4.640 -0.000 0.000 0.249 108 D C -1.445 174.799 176.300 -0.093 0.000 1.092 108 D CA -0.082 53.834 54.000 -0.140 0.000 0.839 108 D CB 1.578 42.338 40.800 -0.066 0.000 1.264 108 D HN 0.265 nan 8.370 nan 0.000 0.511 109 T N 2.584 117.005 114.554 -0.222 0.000 2.772 109 T HA 0.554 4.904 4.350 -0.000 0.000 0.288 109 T C -0.440 174.207 174.700 -0.089 0.000 0.994 109 T CA -0.656 61.340 62.100 -0.173 0.000 0.951 109 T CB 0.930 69.359 68.868 -0.732 0.000 0.933 109 T HN 0.426 nan 8.240 nan 0.000 0.447 110 S N 3.000 118.766 115.700 0.109 0.000 2.715 110 S HA 0.871 5.341 4.470 -0.000 0.000 0.307 110 S C -1.162 173.577 174.600 0.233 0.000 1.119 110 S CA -1.037 57.251 58.200 0.146 0.000 0.937 110 S CB 1.592 64.843 63.200 0.086 0.000 1.150 110 S HN 0.466 nan 8.310 nan 0.000 0.521 111 L N 0.604 121.956 121.223 0.215 0.000 2.406 111 L HA 0.588 4.928 4.340 -0.000 0.000 0.272 111 L C -1.341 175.578 176.870 0.081 0.000 0.980 111 L CA -0.155 54.768 54.840 0.138 0.000 0.831 111 L CB 1.557 43.706 42.059 0.151 0.000 1.253 111 L HN 0.891 nan 8.230 nan 0.000 0.406 112 E N 4.543 124.771 120.200 0.046 0.000 2.267 112 E HA 0.565 4.915 4.350 -0.000 0.000 0.248 112 E C 0.394 177.006 176.600 0.020 0.000 0.899 112 E CA -0.077 56.345 56.400 0.036 0.000 0.764 112 E CB 1.368 31.092 29.700 0.040 0.000 1.227 112 E HN 0.952 nan 8.360 nan 0.000 0.421 113 G N 4.300 113.110 108.800 0.016 0.000 2.565 113 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.295 113 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.295 113 G C 0.460 175.357 174.900 -0.006 0.000 1.165 113 G CA 0.322 45.428 45.100 0.009 0.000 0.977 113 G HN 0.599 nan 8.290 nan 0.000 0.546 114 N N 0.481 119.179 118.700 -0.003 0.000 2.295 114 N HA 0.278 5.018 4.740 -0.000 0.000 0.221 114 N C -0.566 174.936 175.510 -0.014 0.000 1.129 114 N CA 0.414 53.457 53.050 -0.011 0.000 0.836 114 N CB -0.106 38.385 38.487 0.006 0.000 1.040 114 N HN 0.600 nan 8.380 nan 0.000 0.494 115 C N 1.512 120.802 119.300 -0.017 0.000 2.346 115 C HA 0.471 4.930 4.460 -0.000 0.000 0.326 115 C C -0.164 174.809 174.990 -0.029 0.000 1.224 115 C CA -0.831 58.177 59.018 -0.018 0.000 1.408 115 C CB -0.223 27.516 27.740 -0.001 0.000 2.089 115 C HN 0.226 nan 8.230 nan 0.000 0.456 116 L N 7.009 128.199 121.223 -0.055 0.000 2.319 116 L HA 0.463 4.803 4.340 -0.000 0.000 0.280 116 L C -0.043 176.730 176.870 -0.160 0.000 1.099 116 L CA -0.066 54.742 54.840 -0.053 0.000 0.828 116 L CB 0.569 42.630 42.059 0.003 0.000 1.150 116 L HN 0.487 nan 8.230 nan 0.000 0.442 117 I N 3.828 124.392 120.570 -0.010 0.000 2.339 117 I HA 0.270 4.439 4.170 -0.000 0.000 0.290 117 I C -0.494 175.744 176.117 0.202 0.000 0.994 117 I CA -0.540 60.785 61.300 0.042 0.000 1.191 117 I CB 0.982 39.065 38.000 0.139 0.000 1.343 117 I HN 0.320 nan 8.210 nan 0.000 0.458 118 Y N 4.870 125.252 120.300 0.136 0.000 2.341 118 Y HA 0.489 5.039 4.550 -0.000 0.000 0.337 118 Y C 0.206 176.197 175.900 0.151 0.000 1.014 118 Y CA -1.636 56.533 58.100 0.116 0.000 1.111 118 Y CB 1.324 39.862 38.460 0.130 0.000 1.194 118 Y HN 0.370 nan 8.280 nan 0.000 0.462 119 K N 2.837 123.384 120.400 0.244 0.000 2.502 119 K HA 0.677 4.997 4.320 -0.000 0.000 0.254 119 K C -1.519 175.114 176.600 0.056 0.000 0.947 119 K CA -0.566 55.825 56.287 0.173 0.000 0.834 119 K CB 1.967 34.532 32.500 0.110 0.000 1.112 119 K HN 0.354 nan 8.250 nan 0.000 0.427 120 V N 3.171 123.134 119.914 0.082 0.000 2.540 120 V HA 0.449 4.569 4.120 -0.000 0.000 0.302 120 V C -0.613 175.503 176.094 0.036 0.000 1.035 120 V CA -1.104 61.203 62.300 0.013 0.000 0.873 120 V CB 1.680 33.554 31.823 0.086 0.000 0.992 120 V HN 0.549 nan 8.190 nan 0.000 0.428 121 K N 3.423 123.831 120.400 0.013 0.000 2.323 121 K HA 0.725 5.044 4.320 -0.000 0.000 0.259 121 K C -0.991 175.666 176.600 0.094 0.000 0.947 121 K CA -0.575 55.739 56.287 0.045 0.000 0.819 121 K CB 2.431 34.958 32.500 0.045 0.000 1.109 121 K HN 0.445 nan 8.250 nan 0.000 0.429 122 V N 2.171 122.148 119.914 0.104 0.000 2.581 122 V HA 0.312 4.432 4.120 -0.000 0.000 0.303 122 V C -0.876 175.350 176.094 0.220 0.000 1.041 122 V CA -0.848 61.560 62.300 0.180 0.000 0.907 122 V CB 1.603 33.599 31.823 0.289 0.000 0.994 122 V HN 0.791 nan 8.190 nan 0.000 0.442 123 H N 1.990 121.136 119.070 0.127 0.000 3.078 123 H HA 0.652 5.208 4.556 -0.000 0.000 0.319 123 H C -0.091 175.325 175.328 0.146 0.000 0.995 123 H CA 0.013 56.135 56.048 0.122 0.000 1.417 123 H CB 1.206 31.035 29.762 0.111 0.000 1.598 123 H HN 0.858 nan 8.280 nan 0.000 0.515 124 G N 2.797 111.497 108.800 -0.167 0.000 2.416 124 G HA2 0.503 4.463 3.960 -0.000 0.000 0.324 124 G HA3 0.503 4.463 3.960 -0.000 0.000 0.324 124 G C -0.991 173.894 174.900 -0.025 0.000 1.194 124 G CA -0.478 44.641 45.100 0.031 0.000 0.922 124 G HN 0.607 nan 8.290 nan 0.000 0.467 125 T N 0.170 114.809 114.554 0.142 0.000 2.843 125 T HA 0.415 4.764 4.350 -0.000 0.000 0.302 125 T C 0.391 175.076 174.700 -0.025 0.000 1.232 125 T CA -0.105 62.025 62.100 0.051 0.000 1.009 125 T CB 1.127 69.968 68.868 -0.044 0.000 1.254 125 T HN 0.943 nan 8.240 nan 0.000 0.504 126 N N 0.838 119.542 118.700 0.007 0.000 2.747 126 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 126 N C -1.151 174.269 175.510 -0.150 0.000 1.107 126 N CA 0.093 53.105 53.050 -0.064 0.000 0.707 126 N CB -0.985 37.444 38.487 -0.097 0.000 1.054 126 N HN 0.454 nan 8.380 nan 0.000 0.555 127 F N 1.299 121.199 119.950 -0.082 0.000 2.445 127 F HA 0.339 4.866 4.527 -0.000 0.000 0.359 127 F C -1.522 174.238 175.800 -0.067 0.000 1.101 127 F CA -1.578 56.356 58.000 -0.109 0.000 1.177 127 F CB 0.545 39.437 39.000 -0.180 0.000 1.110 127 F HN -0.012 nan 8.300 nan 0.000 0.522 128 P HA -0.046 nan 4.420 nan 0.000 0.262 128 P C 0.232 177.570 177.300 0.063 0.000 1.182 128 P CA 0.311 63.442 63.100 0.053 0.000 0.761 128 P CB 0.812 32.532 31.700 0.034 0.000 0.795 129 A N 3.868 126.717 122.820 0.049 0.000 1.940 129 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 129 A C 1.451 179.053 177.584 0.030 0.000 1.176 129 A CA 1.749 53.810 52.037 0.041 0.000 0.631 129 A CB -0.638 18.382 19.000 0.034 0.000 0.814 129 A HN 0.498 nan 8.150 nan 0.000 0.446 130 D N -0.657 119.759 120.400 0.026 0.000 2.363 130 D HA 0.183 4.823 4.640 -0.000 0.000 0.214 130 D C 0.960 177.271 176.300 0.018 0.000 1.093 130 D CA 0.524 54.535 54.000 0.019 0.000 0.837 130 D CB 0.101 40.910 40.800 0.016 0.000 0.948 130 D HN 0.386 nan 8.370 nan 0.000 0.507 131 G N 1.978 110.793 108.800 0.026 0.000 2.634 131 G HA2 0.169 4.128 3.960 -0.000 0.000 0.255 131 G HA3 0.169 4.128 3.960 -0.000 0.000 0.255 131 G C -1.355 173.553 174.900 0.013 0.000 1.205 131 G CA -0.788 44.327 45.100 0.026 0.000 0.884 131 G HN -0.101 nan 8.290 nan 0.000 0.549 132 P HA -0.069 nan 4.420 nan 0.000 0.221 132 P C 1.937 179.217 177.300 -0.033 0.000 1.150 132 P CA 0.358 63.446 63.100 -0.019 0.000 0.800 132 P CB 0.163 31.845 31.700 -0.031 0.000 0.787 133 V N 0.309 120.204 119.914 -0.033 0.000 2.237 133 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 133 V C 2.650 178.717 176.094 -0.045 0.000 1.046 133 V CA 1.897 64.153 62.300 -0.074 0.000 1.007 133 V CB -1.079 30.668 31.823 -0.127 0.000 0.638 133 V HN 0.030 nan 8.190 nan 0.000 0.445 134 M N -0.704 118.883 119.600 -0.023 0.000 2.319 134 M HA -0.024 4.456 4.480 -0.000 0.000 0.265 134 M C 1.919 178.222 176.300 0.006 0.000 1.068 134 M CA 1.307 56.608 55.300 0.002 0.000 1.118 134 M CB -1.015 31.596 32.600 0.018 0.000 1.395 134 M HN 0.232 nan 8.290 nan 0.000 0.435 135 K N 0.150 120.550 120.400 -0.001 0.000 2.432 135 K HA 0.006 4.326 4.320 -0.000 0.000 0.196 135 K C 0.396 176.986 176.600 -0.017 0.000 1.038 135 K CA 0.074 56.357 56.287 -0.008 0.000 0.986 135 K CB -0.398 32.098 32.500 -0.007 0.000 0.782 135 K HN 0.309 nan 8.250 nan 0.000 0.485 136 N N 1.340 120.028 118.700 -0.020 0.000 2.771 136 N HA -0.128 4.611 4.740 -0.000 0.000 0.249 136 N C -0.720 174.772 175.510 -0.030 0.000 1.069 136 N CA 0.441 53.475 53.050 -0.026 0.000 0.688 136 N CB -0.685 37.783 38.487 -0.031 0.000 0.928 136 N HN 0.073 nan 8.380 nan 0.000 0.551 137 K N -0.527 119.850 120.400 -0.038 0.000 2.676 137 K HA 0.187 4.507 4.320 -0.000 0.000 0.205 137 K C 0.178 176.740 176.600 -0.064 0.000 1.084 137 K CA -0.073 56.188 56.287 -0.043 0.000 1.057 137 K CB 0.394 32.873 32.500 -0.035 0.000 0.791 137 K HN 0.451 nan 8.250 nan 0.000 0.484 138 S N -1.312 114.338 115.700 -0.083 0.000 2.654 138 S HA 0.624 5.093 4.470 -0.000 0.000 0.283 138 S C 0.800 175.327 174.600 -0.122 0.000 1.180 138 S CA -0.577 57.544 58.200 -0.131 0.000 1.021 138 S CB 1.954 65.035 63.200 -0.198 0.000 1.018 138 S HN 0.171 nan 8.310 nan 0.000 0.532 139 G N -0.323 108.389 108.800 -0.148 0.000 4.547 139 G HA2 0.596 4.556 3.960 -0.000 0.000 0.301 139 G HA3 0.596 4.556 3.960 -0.000 0.000 0.301 139 G C 0.669 175.499 174.900 -0.118 0.000 1.240 139 G CA -0.094 44.943 45.100 -0.106 0.000 0.970 139 G HN 1.558 nan 8.290 nan 0.000 0.574 140 G N -0.560 108.121 108.800 -0.199 0.000 2.782 140 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.228 140 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.228 140 G C -0.379 174.342 174.900 -0.299 0.000 1.372 140 G CA -0.574 44.399 45.100 -0.211 0.000 0.862 140 G HN 0.431 nan 8.290 nan 0.000 0.547 141 W N 0.361 121.693 121.300 0.054 0.000 2.516 141 W HA 0.632 5.292 4.660 -0.000 0.000 0.343 141 W C 0.665 177.211 176.519 0.044 0.000 1.094 141 W CA -0.760 56.614 57.345 0.049 0.000 1.250 141 W CB 1.019 30.492 29.460 0.022 0.000 1.308 141 W HN 0.522 nan 8.180 nan 0.000 0.588 142 E N 2.755 123.149 120.200 0.324 0.000 2.374 142 E HA 0.160 4.510 4.350 -0.000 0.000 0.260 142 E C -1.860 174.816 176.600 0.127 0.000 1.101 142 E CA -1.426 55.083 56.400 0.182 0.000 0.907 142 E CB -0.262 29.506 29.700 0.113 0.000 1.014 142 E HN 0.060 nan 8.360 nan 0.000 0.427 143 P HA -0.011 nan 4.420 nan 0.000 0.271 143 P C -0.478 176.797 177.300 -0.041 0.000 1.233 143 P CA 0.015 63.119 63.100 0.007 0.000 0.789 143 P CB 0.652 32.353 31.700 0.003 0.000 0.951 144 S N -0.903 114.746 115.700 -0.085 0.000 2.638 144 S HA 0.634 5.104 4.470 -0.000 0.000 0.274 144 S C -1.027 173.504 174.600 -0.116 0.000 1.157 144 S CA -0.651 57.474 58.200 -0.125 0.000 0.826 144 S CB 1.274 64.348 63.200 -0.209 0.000 1.139 144 S HN 0.336 nan 8.310 nan 0.000 0.474 145 T N 1.349 115.838 114.554 -0.109 0.000 2.930 145 T HA 0.416 4.766 4.350 -0.000 0.000 0.313 145 T C -0.757 173.917 174.700 -0.044 0.000 1.019 145 T CA -0.446 61.617 62.100 -0.061 0.000 1.004 145 T CB 1.039 69.875 68.868 -0.053 0.000 0.987 145 T HN 0.716 nan 8.240 nan 0.000 0.456 146 E N 2.835 122.986 120.200 -0.082 0.000 2.338 146 E HA 0.315 4.665 4.350 -0.000 0.000 0.272 146 E C -0.532 176.016 176.600 -0.086 0.000 1.029 146 E CA -0.478 55.855 56.400 -0.112 0.000 0.872 146 E CB 0.730 30.335 29.700 -0.157 0.000 1.015 146 E HN 0.276 nan 8.360 nan 0.000 0.417 147 V N 5.344 125.187 119.914 -0.120 0.000 2.432 147 V HA 0.235 4.355 4.120 -0.000 0.000 0.275 147 V C -0.089 175.786 176.094 -0.365 0.000 1.043 147 V CA -0.359 61.759 62.300 -0.303 0.000 0.925 147 V CB 1.238 32.977 31.823 -0.139 0.000 0.985 147 V HN 0.482 nan 8.190 nan 0.000 0.466 148 V N 7.689 127.183 119.914 -0.700 0.000 2.656 148 V HA 0.854 4.974 4.120 -0.000 0.000 0.307 148 V C -1.477 174.246 176.094 -0.618 0.000 1.051 148 V CA -0.445 61.487 62.300 -0.613 0.000 0.893 148 V CB 1.842 33.245 31.823 -0.700 0.000 0.999 148 V HN 0.900 nan 8.190 nan 0.000 0.426 149 Y N 4.917 124.951 120.300 -0.443 0.000 2.521 149 Y HA 0.813 5.362 4.550 -0.001 0.000 0.332 149 Y C -3.153 172.673 175.900 -0.124 0.000 1.121 149 Y CA -2.401 55.563 58.100 -0.227 0.000 1.037 149 Y CB 1.765 40.198 38.460 -0.045 0.000 1.330 149 Y HN 0.481 nan 8.280 nan 0.000 0.452 150 P HA 0.209 nan 4.420 nan 0.000 0.279 150 P C -1.127 176.186 177.300 0.021 0.000 1.239 150 P CA 0.001 63.064 63.100 -0.063 0.000 0.789 150 P CB 2.001 33.709 31.700 0.013 0.000 0.933 151 E N 2.629 122.801 120.200 -0.045 0.000 2.528 151 E HA 0.147 4.497 4.350 -0.000 0.000 0.277 151 E C -0.716 175.888 176.600 0.005 0.000 0.980 151 E CA -0.484 55.928 56.400 0.020 0.000 0.796 151 E CB -0.156 29.568 29.700 0.040 0.000 1.427 151 E HN 0.305 nan 8.360 nan 0.000 0.394 152 N N 3.205 121.919 118.700 0.024 0.000 2.727 152 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 152 N C 0.608 176.135 175.510 0.028 0.000 1.040 152 N CA 1.397 54.463 53.050 0.026 0.000 0.712 152 N CB -1.119 37.384 38.487 0.026 0.000 0.912 152 N HN 1.006 nan 8.380 nan 0.000 0.545 153 G N -2.512 106.308 108.800 0.034 0.000 2.245 153 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.264 153 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.264 153 G C 0.180 175.133 174.900 0.089 0.000 0.985 153 G CA 0.583 45.724 45.100 0.069 0.000 0.625 153 G HN 0.498 nan 8.290 nan 0.000 0.536 154 V N 1.245 121.160 119.914 0.001 0.000 2.539 154 V HA 0.676 4.796 4.120 -0.000 0.000 0.292 154 V C 0.447 176.363 176.094 -0.297 0.000 1.045 154 V CA -0.726 61.531 62.300 -0.072 0.000 0.945 154 V CB 1.755 33.552 31.823 -0.044 0.000 0.993 154 V HN 0.351 nan 8.190 nan 0.000 0.464 155 L N 4.843 125.716 121.223 -0.583 0.000 2.264 155 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 155 L C -0.294 176.341 176.870 -0.391 0.000 1.044 155 L CA 0.403 54.824 54.840 -0.698 0.000 0.807 155 L CB 0.732 41.975 42.059 -1.360 0.000 1.192 155 L HN 0.782 nan 8.230 nan 0.000 0.425 156 C N 3.531 122.481 119.300 -0.583 0.000 2.341 156 C HA 0.846 5.306 4.460 -0.000 0.000 0.338 156 C C 0.698 175.365 174.990 -0.539 0.000 1.257 156 C CA -0.765 57.852 59.018 -0.667 0.000 1.883 156 C CB 0.460 27.460 27.740 -1.233 0.000 2.334 156 C HN 0.955 nan 8.230 nan 0.000 0.524 157 G N 3.129 111.784 108.800 -0.243 0.000 2.530 157 G HA2 0.694 4.654 3.960 -0.000 0.000 0.316 157 G HA3 0.694 4.654 3.960 -0.000 0.000 0.316 157 G C -0.941 173.916 174.900 -0.071 0.000 1.298 157 G CA -0.389 44.659 45.100 -0.088 0.000 0.948 157 G HN 0.611 nan 8.290 nan 0.000 0.486 158 R N 1.347 121.823 120.500 -0.041 0.000 2.686 158 R HA 0.571 4.911 4.340 -0.000 0.000 0.286 158 R C -1.305 174.914 176.300 -0.136 0.000 0.969 158 R CA -1.015 55.028 56.100 -0.096 0.000 0.898 158 R CB 2.211 32.502 30.300 -0.015 0.000 1.183 158 R HN 0.585 nan 8.270 nan 0.000 0.456 159 N N 0.669 119.248 118.700 -0.202 0.000 2.431 159 N HA 0.212 4.952 4.740 -0.000 0.000 0.275 159 N C -1.701 173.641 175.510 -0.280 0.000 1.091 159 N CA -0.369 52.534 53.050 -0.245 0.000 0.922 159 N CB 2.068 40.331 38.487 -0.374 0.000 1.666 159 N HN 0.184 nan 8.380 nan 0.000 0.484 160 V N 3.958 123.720 119.914 -0.252 0.000 2.383 160 V HA 0.524 4.644 4.120 -0.000 0.000 0.275 160 V C 0.401 176.302 176.094 -0.321 0.000 1.036 160 V CA -0.219 61.895 62.300 -0.310 0.000 0.889 160 V CB 0.870 32.565 31.823 -0.214 0.000 0.985 160 V HN 0.601 nan 8.190 nan 0.000 0.459 161 M N 3.651 123.041 119.600 -0.352 0.000 2.598 161 M HA 0.792 5.272 4.480 -0.000 0.000 0.317 161 M C -0.390 175.933 176.300 0.038 0.000 1.179 161 M CA -0.650 54.510 55.300 -0.233 0.000 0.936 161 M CB 2.398 34.686 32.600 -0.519 0.000 1.713 161 M HN 0.644 nan 8.290 nan 0.000 0.460 162 A N 2.922 125.894 122.820 0.253 0.000 2.375 162 A HA 0.629 4.949 4.320 -0.000 0.000 0.291 162 A C -1.417 176.408 177.584 0.401 0.000 1.160 162 A CA -0.597 51.605 52.037 0.274 0.000 0.747 162 A CB 0.801 19.848 19.000 0.078 0.000 1.170 162 A HN 0.721 nan 8.150 nan 0.000 0.458 163 L N 2.367 123.708 121.223 0.198 0.000 2.319 163 L HA 0.363 4.702 4.340 -0.000 0.000 0.280 163 L C 0.199 177.006 176.870 -0.104 0.000 1.099 163 L CA 0.156 54.824 54.840 -0.288 0.000 0.828 163 L CB 0.469 42.231 42.059 -0.495 0.000 1.150 163 L HN 0.600 nan 8.230 nan 0.000 0.442 164 K N 4.408 124.715 120.400 -0.155 0.000 2.383 164 K HA 0.369 4.688 4.320 -0.000 0.000 0.286 164 K C -1.046 175.432 176.600 -0.202 0.000 1.051 164 K CA -0.205 55.963 56.287 -0.198 0.000 0.974 164 K CB 0.754 33.166 32.500 -0.145 0.000 0.968 164 K HN 0.418 nan 8.250 nan 0.000 0.475 165 V N 3.573 123.365 119.914 -0.203 0.000 2.380 165 V HA 0.309 4.428 4.120 -0.000 0.000 0.286 165 V C 0.886 176.901 176.094 -0.132 0.000 1.015 165 V CA -0.120 62.098 62.300 -0.136 0.000 0.834 165 V CB 0.565 32.336 31.823 -0.086 0.000 1.009 165 V HN 1.147 nan 8.190 nan 0.000 0.428 166 G N 4.653 113.388 108.800 -0.109 0.000 2.634 166 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.318 166 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.318 166 G C 0.474 175.302 174.900 -0.120 0.000 1.207 166 G CA 0.831 45.876 45.100 -0.092 0.000 0.987 166 G HN 0.606 nan 8.290 nan 0.000 0.547 167 D N 1.718 122.054 120.400 -0.106 0.000 2.369 167 D HA 0.175 4.815 4.640 -0.000 0.000 0.211 167 D C 1.491 177.697 176.300 -0.157 0.000 1.077 167 D CA 0.316 54.250 54.000 -0.111 0.000 0.842 167 D CB 0.442 41.210 40.800 -0.053 0.000 0.947 167 D HN 0.315 nan 8.370 nan 0.000 0.509 168 R N -0.185 120.199 120.500 -0.193 0.000 2.893 168 R HA 0.547 4.887 4.340 -0.000 0.000 0.245 168 R C -0.608 175.464 176.300 -0.380 0.000 1.192 168 R CA -0.658 55.337 56.100 -0.176 0.000 1.077 168 R CB 1.086 31.360 30.300 -0.044 0.000 1.253 168 R HN 0.019 nan 8.270 nan 0.000 0.505 169 H N -0.216 118.859 119.070 0.007 0.000 2.572 169 H HA 0.346 4.902 4.556 -0.000 0.000 0.359 169 H C -1.132 174.214 175.328 0.030 0.000 1.134 169 H CA -0.756 55.299 56.048 0.012 0.000 1.187 169 H CB 1.753 31.526 29.762 0.019 0.000 1.597 169 H HN 0.098 nan 8.280 nan 0.000 0.524 170 L N 3.967 125.279 121.223 0.149 0.000 2.280 170 L HA 0.349 4.689 4.340 -0.000 0.000 0.287 170 L C -1.087 175.890 176.870 0.179 0.000 1.023 170 L CA -0.484 54.449 54.840 0.155 0.000 0.819 170 L CB 0.190 42.343 42.059 0.157 0.000 1.212 170 L HN 0.526 nan 8.230 nan 0.000 0.420 171 I N 4.563 125.210 120.570 0.128 0.000 2.575 171 I HA 0.256 4.425 4.170 -0.000 0.000 0.285 171 I C 0.436 176.528 176.117 -0.042 0.000 1.085 171 I CA -0.150 61.164 61.300 0.023 0.000 1.403 171 I CB 0.665 38.653 38.000 -0.020 0.000 1.409 171 I HN 0.861 nan 8.210 nan 0.000 0.557 172 C N 4.766 123.928 119.300 -0.229 0.000 3.080 172 C HA 0.745 5.205 4.460 -0.000 0.000 0.307 172 C C -0.748 173.950 174.990 -0.487 0.000 1.311 172 C CA -0.799 57.994 59.018 -0.375 0.000 1.533 172 C CB 1.595 28.837 27.740 -0.831 0.000 1.970 172 C HN 0.818 nan 8.230 nan 0.000 0.467 173 H N -0.137 118.881 119.070 -0.087 0.000 2.658 173 H HA 0.530 5.086 4.556 -0.000 0.000 0.337 173 H C -0.445 174.847 175.328 -0.059 0.000 1.009 173 H CA -0.157 55.842 56.048 -0.081 0.000 1.231 173 H CB 0.746 30.481 29.762 -0.045 0.000 1.508 173 H HN 0.712 nan 8.280 nan 0.000 0.517 174 H N 2.941 121.832 119.070 -0.298 0.000 2.473 174 H HA 0.193 4.749 4.556 -0.000 0.000 0.327 174 H C -0.848 174.210 175.328 -0.450 0.000 1.105 174 H CA -0.449 55.438 56.048 -0.268 0.000 1.280 174 H CB 1.235 30.828 29.762 -0.281 0.000 1.450 174 H HN 0.615 nan 8.280 nan 0.000 0.492 175 Y N 1.293 121.588 120.300 -0.007 0.000 2.332 175 Y HA 0.221 4.771 4.550 -0.000 0.000 0.326 175 Y C -0.168 175.671 175.900 -0.102 0.000 0.978 175 Y CA -0.636 57.446 58.100 -0.030 0.000 1.205 175 Y CB 1.813 40.263 38.460 -0.018 0.000 1.131 175 Y HN 0.484 nan 8.280 nan 0.000 0.462 176 T N 1.494 116.008 114.554 -0.066 0.000 2.886 176 T HA 0.578 4.928 4.350 -0.000 0.000 0.292 176 T C -0.539 173.953 174.700 -0.346 0.000 1.012 176 T CA -1.051 60.889 62.100 -0.266 0.000 0.982 176 T CB 1.571 70.126 68.868 -0.520 0.000 1.018 176 T HN 0.368 nan 8.240 nan 0.000 0.451 177 S N 1.827 117.339 115.700 -0.314 0.000 2.552 177 S HA 0.531 5.001 4.470 -0.000 0.000 0.314 177 S C -1.240 173.224 174.600 -0.226 0.000 1.099 177 S CA -0.754 57.297 58.200 -0.248 0.000 1.070 177 S CB 0.345 63.494 63.200 -0.084 0.000 0.998 177 S HN 0.578 nan 8.310 nan 0.000 0.474 178 Y N 1.915 122.233 120.300 0.030 0.000 2.328 178 Y HA 0.533 5.083 4.550 -0.001 0.000 0.337 178 Y C 0.724 176.748 175.900 0.207 0.000 1.008 178 Y CA -0.828 57.392 58.100 0.200 0.000 1.129 178 Y CB 0.891 39.438 38.460 0.143 0.000 1.185 178 Y HN 0.380 nan 8.280 nan 0.000 0.476 179 R N 1.614 122.403 120.500 0.482 0.000 2.439 179 R HA 0.407 4.747 4.340 -0.000 0.000 0.310 179 R C -0.507 176.010 176.300 0.361 0.000 0.955 179 R CA -0.690 55.640 56.100 0.384 0.000 0.853 179 R CB 1.889 32.324 30.300 0.224 0.000 1.171 179 R HN 0.617 nan 8.270 nan 0.000 0.449 180 S N 1.417 117.252 115.700 0.226 0.000 2.565 180 S HA 0.098 4.568 4.470 -0.000 0.000 0.276 180 S C 0.739 175.334 174.600 -0.008 0.000 1.326 180 S CA -0.324 57.831 58.200 -0.075 0.000 1.045 180 S CB 0.686 63.597 63.200 -0.482 0.000 0.918 180 S HN 0.580 nan 8.310 nan 0.000 0.505 181 K N 1.912 122.293 120.400 -0.032 0.000 2.393 181 K HA 0.127 4.447 4.320 -0.000 0.000 0.193 181 K C 0.575 177.143 176.600 -0.053 0.000 1.026 181 K CA 0.138 56.408 56.287 -0.028 0.000 1.064 181 K CB 0.172 32.654 32.500 -0.030 0.000 0.833 181 K HN 0.439 nan 8.250 nan 0.000 0.521 182 K N 1.407 121.748 120.400 -0.097 0.000 2.154 182 K HA 0.253 4.573 4.320 -0.000 0.000 0.264 182 K C -0.455 176.104 176.600 -0.068 0.000 1.008 182 K CA -0.344 55.888 56.287 -0.091 0.000 0.937 182 K CB 0.935 33.354 32.500 -0.134 0.000 1.002 182 K HN -0.016 nan 8.250 nan 0.000 0.469 183 A N 2.631 125.424 122.820 -0.045 0.000 2.531 183 A HA 0.017 4.337 4.320 -0.000 0.000 0.236 183 A C 1.400 178.966 177.584 -0.031 0.000 1.062 183 A CA -0.234 51.787 52.037 -0.028 0.000 0.760 183 A CB 0.336 19.326 19.000 -0.018 0.000 0.995 183 A HN 0.662 nan 8.150 nan 0.000 0.501 184 V N 3.295 123.202 119.914 -0.012 0.000 2.324 184 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 184 V C 2.525 178.616 176.094 -0.004 0.000 1.060 184 V CA 2.666 64.967 62.300 0.001 0.000 1.042 184 V CB -0.969 30.865 31.823 0.018 0.000 0.650 184 V HN 0.953 nan 8.190 nan 0.000 0.450 185 R N 0.672 121.169 120.500 -0.005 0.000 2.189 185 R HA 0.077 4.417 4.340 -0.000 0.000 0.223 185 R C 1.882 178.175 176.300 -0.011 0.000 1.092 185 R CA 1.064 57.161 56.100 -0.004 0.000 0.989 185 R CB -0.546 29.753 30.300 -0.002 0.000 0.876 185 R HN 0.504 nan 8.270 nan 0.000 0.457 186 A N 0.308 123.115 122.820 -0.022 0.000 2.337 186 A HA 0.252 4.571 4.320 -0.000 0.000 0.227 186 A C -0.016 177.540 177.584 -0.046 0.000 1.259 186 A CA 0.038 52.057 52.037 -0.030 0.000 0.870 186 A CB 0.026 19.006 19.000 -0.033 0.000 0.927 186 A HN 0.108 nan 8.150 nan 0.000 0.497 187 L N -0.088 121.109 121.223 -0.044 0.000 2.409 187 L HA 0.332 4.672 4.340 -0.000 0.000 0.272 187 L C -0.628 176.230 176.870 -0.019 0.000 0.980 187 L CA -0.442 54.364 54.840 -0.057 0.000 0.826 187 L CB 2.398 44.406 42.059 -0.086 0.000 1.268 187 L HN -0.048 nan 8.230 nan 0.000 0.407 188 T N 4.178 118.721 114.554 -0.019 0.000 2.739 188 T HA 0.349 4.699 4.350 -0.000 0.000 0.298 188 T C 0.394 175.107 174.700 0.022 0.000 0.929 188 T CA -0.484 61.618 62.100 0.002 0.000 1.014 188 T CB 0.214 69.080 68.868 -0.004 0.000 0.914 188 T HN 0.258 nan 8.240 nan 0.000 0.509 189 M N 5.797 125.425 119.600 0.047 0.000 2.245 189 M HA 0.229 4.708 4.480 -0.000 0.000 0.344 189 M C -1.733 174.599 176.300 0.054 0.000 1.170 189 M CA -2.514 52.830 55.300 0.073 0.000 1.135 189 M CB -0.056 32.583 32.600 0.066 0.000 1.574 189 M HN 0.332 nan 8.290 nan 0.000 0.452 190 P HA 0.291 nan 4.420 nan 0.000 0.276 190 P C -0.041 177.328 177.300 0.114 0.000 1.261 190 P CA -0.333 62.795 63.100 0.047 0.000 0.800 190 P CB 0.535 32.246 31.700 0.018 0.000 1.066 191 G N -0.419 108.483 108.800 0.171 0.000 2.543 191 G HA2 0.316 4.276 3.960 -0.000 0.000 0.290 191 G HA3 0.316 4.276 3.960 -0.000 0.000 0.290 191 G C -1.011 174.124 174.900 0.392 0.000 1.310 191 G CA -0.783 44.475 45.100 0.262 0.000 1.025 191 G HN 0.453 nan 8.290 nan 0.000 0.502 192 F N 2.451 122.534 119.950 0.221 0.000 2.578 192 F HA 0.314 4.841 4.527 -0.000 0.000 0.381 192 F C 0.928 176.850 175.800 0.202 0.000 1.069 192 F CA 0.388 58.469 58.000 0.135 0.000 1.231 192 F CB 0.236 39.253 39.000 0.029 0.000 1.086 192 F HN 0.673 nan 8.300 nan 0.000 0.564 193 H N 3.665 122.411 119.070 -0.539 0.000 2.905 193 H HA 0.431 4.987 4.556 -0.001 0.000 0.280 193 H C -1.920 172.908 175.328 -0.834 0.000 1.445 193 H CA -1.229 54.531 56.048 -0.479 0.000 1.165 193 H CB 0.649 30.173 29.762 -0.397 0.000 1.857 193 H HN 0.444 nan 8.280 nan 0.000 0.567 194 F N -0.241 119.593 119.950 -0.193 0.000 2.556 194 F HA 0.566 5.093 4.527 0.000 0.000 0.327 194 F C 0.107 175.797 175.800 -0.183 0.000 1.059 194 F CA -0.690 57.173 58.000 -0.229 0.000 0.953 194 F CB 2.490 41.434 39.000 -0.094 0.000 1.227 194 F HN 0.444 nan 8.300 nan 0.000 0.478 195 T N 1.163 115.707 114.554 -0.016 0.000 2.864 195 T HA 0.260 4.610 4.350 -0.000 0.000 0.299 195 T C -1.232 173.436 174.700 -0.053 0.000 1.011 195 T CA -0.793 61.269 62.100 -0.063 0.000 0.975 195 T CB 0.639 69.422 68.868 -0.141 0.000 0.962 195 T HN 0.294 nan 8.240 nan 0.000 0.448 196 D N 2.977 123.353 120.400 -0.040 0.000 2.351 196 D HA 0.414 5.054 4.640 -0.000 0.000 0.251 196 D C -0.007 176.249 176.300 -0.072 0.000 1.137 196 D CA 0.115 54.082 54.000 -0.054 0.000 0.879 196 D CB 0.957 41.732 40.800 -0.041 0.000 1.181 196 D HN 0.441 nan 8.370 nan 0.000 0.448 197 I N 1.486 122.002 120.570 -0.090 0.000 2.619 197 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 197 I C -0.083 175.988 176.117 -0.077 0.000 1.100 197 I CA -0.814 60.425 61.300 -0.102 0.000 1.043 197 I CB 2.514 40.420 38.000 -0.156 0.000 1.239 197 I HN 0.029 nan 8.210 nan 0.000 0.420 198 R N 5.825 126.296 120.500 -0.047 0.000 2.467 198 R HA 0.515 4.855 4.340 -0.000 0.000 0.299 198 R C -1.933 174.378 176.300 0.018 0.000 1.120 198 R CA -0.662 55.440 56.100 0.002 0.000 0.940 198 R CB 1.188 31.510 30.300 0.038 0.000 1.161 198 R HN 0.569 nan 8.270 nan 0.000 0.506 199 L N 3.103 124.342 121.223 0.026 0.000 2.312 199 L HA 0.416 4.756 4.340 -0.000 0.000 0.281 199 L C -0.958 176.004 176.870 0.154 0.000 1.070 199 L CA 0.404 55.280 54.840 0.060 0.000 0.805 199 L CB 1.525 43.597 42.059 0.022 0.000 1.174 199 L HN 0.666 nan 8.230 nan 0.000 0.434 200 Q N 4.778 124.678 119.800 0.167 0.000 2.372 200 Q HA 0.469 4.809 4.340 -0.000 0.000 0.273 200 Q C -1.265 174.835 176.000 0.166 0.000 1.078 200 Q CA -0.595 55.314 55.803 0.176 0.000 0.806 200 Q CB 2.813 31.659 28.738 0.181 0.000 1.332 200 Q HN 0.691 nan 8.270 nan 0.000 0.435 201 M N 4.035 123.721 119.600 0.142 0.000 2.047 201 M HA 0.291 4.771 4.480 -0.000 0.000 0.342 201 M C -0.614 175.734 176.300 0.080 0.000 1.058 201 M CA -0.156 55.216 55.300 0.120 0.000 0.991 201 M CB 0.486 33.167 32.600 0.135 0.000 1.474 201 M HN 0.740 nan 8.290 nan 0.000 0.419 202 L N 2.676 123.936 121.223 0.062 0.000 2.418 202 L HA 0.227 4.566 4.340 -0.000 0.000 0.218 202 L C 0.568 177.450 176.870 0.020 0.000 1.125 202 L CA 0.291 55.151 54.840 0.034 0.000 0.835 202 L CB -0.160 41.914 42.059 0.024 0.000 0.953 202 L HN 0.631 nan 8.230 nan 0.000 0.454 203 R N 0.770 121.277 120.500 0.011 0.000 2.634 203 R HA 0.369 4.709 4.340 -0.000 0.000 0.263 203 R C -1.835 174.438 176.300 -0.044 0.000 1.060 203 R CA -0.747 55.352 56.100 -0.001 0.000 0.898 203 R CB 1.262 31.578 30.300 0.026 0.000 1.253 203 R HN 0.057 nan 8.270 nan 0.000 0.461 204 K N 1.466 121.837 120.400 -0.049 0.000 2.523 204 K HA 0.628 4.948 4.320 -0.000 0.000 0.257 204 K C -1.438 175.063 176.600 -0.165 0.000 0.932 204 K CA -1.108 55.074 56.287 -0.174 0.000 0.812 204 K CB 2.556 35.052 32.500 -0.006 0.000 1.326 204 K HN 0.365 nan 8.250 nan 0.000 0.433 205 K N 1.758 121.987 120.400 -0.285 0.000 2.541 205 K HA 0.267 4.587 4.320 -0.000 0.000 0.250 205 K C -1.053 175.404 176.600 -0.238 0.000 0.950 205 K CA -0.866 55.318 56.287 -0.170 0.000 0.805 205 K CB 1.715 34.177 32.500 -0.063 0.000 1.166 205 K HN 0.703 nan 8.250 nan 0.000 0.430 206 K N 2.371 122.676 120.400 -0.159 0.000 3.016 206 K HA -0.261 4.059 4.320 -0.000 0.000 0.262 206 K C -1.000 175.512 176.600 -0.147 0.000 1.043 206 K CA 1.047 57.259 56.287 -0.124 0.000 0.761 206 K CB -1.323 31.121 32.500 -0.094 0.000 1.230 206 K HN 0.936 nan 8.250 nan 0.000 0.485 207 D N -0.032 120.251 120.400 -0.195 0.000 2.737 207 D HA -0.214 4.426 4.640 -0.000 0.000 0.233 207 D C 0.727 176.962 176.300 -0.107 0.000 1.155 207 D CA 1.970 55.917 54.000 -0.089 0.000 0.667 207 D CB -0.649 40.139 40.800 -0.019 0.000 1.060 207 D HN 0.913 nan 8.370 nan 0.000 0.427 208 E N -1.396 118.588 120.200 -0.361 0.000 2.712 208 E HA 0.070 4.420 4.350 -0.000 0.000 0.221 208 E C -0.092 176.334 176.600 -0.289 0.000 0.943 208 E CA -0.583 55.710 56.400 -0.178 0.000 1.259 208 E CB 0.552 30.223 29.700 -0.049 0.000 1.167 208 E HN 0.239 nan 8.360 nan 0.000 0.569 209 Y N 0.525 120.254 120.300 -0.951 0.000 2.433 209 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 209 Y C -2.057 173.095 175.900 -1.246 0.000 1.026 209 Y CA -1.401 56.214 58.100 -0.808 0.000 1.037 209 Y CB 1.396 39.594 38.460 -0.437 0.000 1.245 209 Y HN -0.055 nan 8.280 nan 0.000 0.443 210 F N 3.084 122.342 119.950 -1.153 0.000 2.591 210 F HA 0.503 5.030 4.527 -0.000 0.000 0.309 210 F C -0.727 174.523 175.800 -0.916 0.000 1.098 210 F CA -0.950 56.499 58.000 -0.919 0.000 0.937 210 F CB 2.283 40.733 39.000 -0.918 0.000 1.250 210 F HN 0.358 nan 8.300 nan 0.000 0.447 211 E N 3.349 123.314 120.200 -0.392 0.000 2.176 211 E HA 0.631 4.981 4.350 -0.000 0.000 0.267 211 E C -1.222 175.356 176.600 -0.036 0.000 0.893 211 E CA -0.606 55.663 56.400 -0.219 0.000 0.761 211 E CB 2.223 31.846 29.700 -0.127 0.000 1.133 211 E HN 0.444 nan 8.360 nan 0.000 0.409 212 L N 2.859 124.089 121.223 0.011 0.000 2.330 212 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 212 L C -1.014 175.935 176.870 0.131 0.000 1.013 212 L CA -1.190 53.701 54.840 0.084 0.000 0.816 212 L CB 1.196 43.309 42.059 0.089 0.000 1.287 212 L HN 0.567 nan 8.230 nan 0.000 0.435 213 Y N 1.220 121.526 120.300 0.010 0.000 2.470 213 Y HA 0.466 5.016 4.550 -0.000 0.000 0.341 213 Y C -1.058 174.844 175.900 0.002 0.000 1.021 213 Y CA -0.542 57.555 58.100 -0.005 0.000 1.025 213 Y CB 1.951 40.410 38.460 -0.001 0.000 1.266 213 Y HN 0.592 nan 8.280 nan 0.000 0.448 214 E N 4.037 123.855 120.200 -0.638 0.000 2.290 214 E HA 0.780 5.130 4.350 -0.000 0.000 0.274 214 E C -1.882 174.407 176.600 -0.518 0.000 0.889 214 E CA -0.982 55.180 56.400 -0.396 0.000 0.760 214 E CB 1.689 31.258 29.700 -0.219 0.000 1.206 214 E HN 0.792 nan 8.360 nan 0.000 0.419 215 A N 2.503 125.174 122.820 -0.247 0.000 2.343 215 A HA 0.733 5.053 4.320 -0.000 0.000 0.316 215 A C -1.014 176.530 177.584 -0.066 0.000 1.104 215 A CA -0.557 51.404 52.037 -0.127 0.000 0.768 215 A CB 1.730 20.733 19.000 0.005 0.000 1.213 215 A HN 0.426 nan 8.150 nan 0.000 0.456 216 S N 0.385 116.063 115.700 -0.037 0.000 2.538 216 S HA 0.679 5.149 4.470 -0.000 0.000 0.288 216 S C -0.930 173.670 174.600 -0.001 0.000 1.108 216 S CA -0.530 57.646 58.200 -0.040 0.000 0.971 216 S CB 1.787 64.946 63.200 -0.069 0.000 1.041 216 S HN 0.727 nan 8.310 nan 0.000 0.483 217 V N 1.990 121.893 119.914 -0.018 0.000 2.525 217 V HA 0.722 4.841 4.120 -0.000 0.000 0.299 217 V C -0.103 175.954 176.094 -0.062 0.000 1.034 217 V CA -0.820 61.484 62.300 0.007 0.000 0.863 217 V CB 1.560 33.406 31.823 0.039 0.000 0.999 217 V HN 1.024 nan 8.190 nan 0.000 0.423 218 A N 6.195 128.908 122.820 -0.178 0.000 2.320 218 A HA 0.907 5.227 4.320 -0.000 0.000 0.287 218 A C 0.147 177.640 177.584 -0.152 0.000 1.181 218 A CA -0.364 51.536 52.037 -0.229 0.000 0.831 218 A CB 0.393 18.994 19.000 -0.665 0.000 1.102 218 A HN 1.037 nan 8.150 nan 0.000 0.513 219 R N 1.297 121.767 120.500 -0.050 0.000 2.733 219 R HA 0.616 4.956 4.340 -0.000 0.000 0.272 219 R C -1.588 174.721 176.300 0.014 0.000 1.029 219 R CA -0.888 55.178 56.100 -0.057 0.000 0.888 219 R CB 0.734 31.059 30.300 0.042 0.000 1.251 219 R HN 0.489 nan 8.270 nan 0.000 0.464 220 Y N -0.126 120.320 120.300 0.243 0.000 2.408 220 Y HA 0.352 4.902 4.550 -0.000 0.000 0.324 220 Y C 1.126 177.193 175.900 0.278 0.000 1.302 220 Y CA -0.513 57.792 58.100 0.342 0.000 1.384 220 Y CB 1.575 40.170 38.460 0.225 0.000 1.367 220 Y HN 0.650 nan 8.280 nan 0.000 0.525 221 S N 0.676 116.679 115.700 0.505 0.000 2.558 221 S HA -0.061 4.408 4.470 -0.000 0.000 0.288 221 S C 0.520 175.186 174.600 0.110 0.000 1.318 221 S CA -0.599 57.686 58.200 0.142 0.000 1.056 221 S CB 0.163 63.460 63.200 0.163 0.000 0.853 221 S HN 0.635 nan 8.310 nan 0.000 0.505 222 D N 2.868 123.277 120.400 0.016 0.000 2.347 222 D HA 0.082 4.722 4.640 -0.000 0.000 0.215 222 D C 0.423 176.735 176.300 0.021 0.000 0.976 222 D CA 0.402 54.416 54.000 0.025 0.000 0.884 222 D CB -0.106 40.690 40.800 -0.007 0.000 0.915 222 D HN 0.476 nan 8.370 nan 0.000 0.526 223 L N 2.144 123.376 121.223 0.015 0.000 2.416 223 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 223 L C -1.702 175.182 176.870 0.023 0.000 1.161 223 L CA -1.555 53.292 54.840 0.012 0.000 0.845 223 L CB -0.049 42.014 42.059 0.006 0.000 1.119 223 L HN -0.222 nan 8.230 nan 0.000 0.464 224 P HA 0.093 nan 4.420 nan 0.000 0.272 224 P C -0.944 176.361 177.300 0.008 0.000 1.240 224 P CA -0.399 62.708 63.100 0.011 0.000 0.791 224 P CB 0.511 32.215 31.700 0.006 0.000 0.978 225 E N 0.985 121.187 120.200 0.003 0.000 2.141 225 E HA 0.200 4.550 4.350 -0.000 0.000 0.259 225 E C -0.244 176.352 176.600 -0.007 0.000 0.883 225 E CA -0.867 55.531 56.400 -0.003 0.000 0.744 225 E CB 0.569 30.263 29.700 -0.010 0.000 1.150 225 E HN 0.121 nan 8.360 nan 0.000 0.420 226 K N 0.000 120.396 120.400 -0.006 0.000 2.780 226 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 226 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 226 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543