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 1lgc_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQPNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWKLQNGKEA NVVIAFNGAT NVLTVSLTYP N 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.715 174.700 0.025 0.000 1.109 1 T CA 0.000 62.110 62.100 0.017 0.000 1.349 1 T CB 0.000 68.879 68.868 0.019 0.000 0.612 2 E N 2.146 122.360 120.200 0.022 0.000 2.384 2 E HA 0.416 4.766 4.350 0.000 0.000 0.266 2 E C -0.090 176.541 176.600 0.052 0.000 1.012 2 E CA 0.275 56.702 56.400 0.045 0.000 0.901 2 E CB 0.803 30.536 29.700 0.056 0.000 0.967 2 E HN 0.473 nan 8.360 nan 0.000 0.435 3 T N 1.662 116.255 114.554 0.064 0.000 2.894 3 T HA 0.432 4.782 4.350 0.000 0.000 0.309 3 T C -0.797 173.949 174.700 0.078 0.000 1.208 3 T CA -0.653 61.486 62.100 0.065 0.000 1.016 3 T CB 2.025 70.923 68.868 0.050 0.000 1.192 3 T HN 0.299 nan 8.240 nan 0.000 0.491 4 T N 1.780 116.380 114.554 0.078 0.000 3.071 4 T HA 0.711 5.061 4.350 0.000 0.000 0.311 4 T C -1.089 173.646 174.700 0.058 0.000 1.042 4 T CA -0.597 61.563 62.100 0.100 0.000 1.028 4 T CB 1.580 70.527 68.868 0.132 0.000 1.068 4 T HN 0.559 nan 8.240 nan 0.000 0.451 5 S N 1.932 117.678 115.700 0.077 0.000 2.579 5 S HA 0.948 5.418 4.470 0.000 0.000 0.272 5 S C -1.674 172.982 174.600 0.093 0.000 1.141 5 S CA -0.960 57.218 58.200 -0.037 0.000 0.843 5 S CB 1.468 64.637 63.200 -0.053 0.000 1.122 5 S HN 0.783 nan 8.310 nan 0.000 0.468 6 F N -1.506 118.346 119.950 -0.162 0.000 2.746 6 F HA 0.790 5.317 4.527 0.000 0.000 0.311 6 F C -1.105 174.626 175.800 -0.115 0.000 1.135 6 F CA -0.729 57.184 58.000 -0.144 0.000 0.954 6 F CB 0.747 39.592 39.000 -0.258 0.000 1.276 6 F HN 0.381 nan 8.300 nan 0.000 0.440 7 S N 2.422 118.175 115.700 0.088 0.000 2.536 7 S HA 0.864 5.334 4.470 0.000 0.000 0.287 7 S C -1.119 173.516 174.600 0.059 0.000 1.101 7 S CA -0.679 57.526 58.200 0.007 0.000 0.950 7 S CB 1.825 65.011 63.200 -0.024 0.000 1.056 7 S HN 0.645 nan 8.310 nan 0.000 0.481 8 I N 1.524 122.096 120.570 0.003 0.000 2.569 8 I HA 0.414 4.584 4.170 0.000 0.000 0.290 8 I C -0.232 175.762 176.117 -0.205 0.000 1.088 8 I CA -0.461 60.737 61.300 -0.170 0.000 1.047 8 I CB 2.638 40.446 38.000 -0.320 0.000 1.237 8 I HN 0.639 nan 8.210 nan 0.000 0.421 9 T N 3.224 117.645 114.554 -0.222 0.000 3.403 9 T HA 0.267 4.617 4.350 0.000 0.000 0.308 9 T C -0.288 174.365 174.700 -0.078 0.000 0.952 9 T CA -0.288 61.754 62.100 -0.096 0.000 0.970 9 T CB 0.057 68.908 68.868 -0.028 0.000 1.189 9 T HN 0.428 nan 8.240 nan 0.000 0.528 10 K N 1.161 121.436 120.400 -0.208 0.000 2.690 10 K HA 0.385 4.705 4.320 0.000 0.000 0.305 10 K C -1.592 174.925 176.600 -0.138 0.000 1.200 10 K CA -0.296 55.952 56.287 -0.065 0.000 1.071 10 K CB 0.819 33.304 32.500 -0.024 0.000 1.366 10 K HN 0.023 nan 8.250 nan 0.000 0.513 11 F N 0.767 120.767 119.950 0.082 0.000 2.375 11 F HA 0.689 5.216 4.527 0.000 0.000 0.333 11 F C 1.395 177.248 175.800 0.088 0.000 1.104 11 F CA 0.022 58.083 58.000 0.102 0.000 1.149 11 F CB 1.415 40.489 39.000 0.123 0.000 1.190 11 F HN 0.468 nan 8.300 nan 0.000 0.533 12 G N 1.285 110.239 108.800 0.257 0.000 2.680 12 G HA2 0.471 4.431 3.960 0.000 0.000 0.290 12 G HA3 0.471 4.431 3.960 0.000 0.000 0.290 12 G C -2.347 172.652 174.900 0.164 0.000 1.355 12 G CA -1.435 43.766 45.100 0.168 0.000 0.903 12 G HN 0.319 nan 8.290 nan 0.000 0.474 13 P HA -0.090 nan 4.420 nan 0.000 0.215 13 P C -0.146 177.214 177.300 0.100 0.000 1.157 13 P CA 1.170 64.320 63.100 0.083 0.000 0.874 13 P CB 0.291 32.026 31.700 0.059 0.000 0.790 14 D N 0.436 120.895 120.400 0.098 0.000 2.473 14 D HA 0.227 4.867 4.640 0.000 0.000 0.226 14 D C -0.145 176.224 176.300 0.116 0.000 1.089 14 D CA 0.116 54.176 54.000 0.100 0.000 0.883 14 D CB 0.793 41.631 40.800 0.063 0.000 1.029 14 D HN 0.007 nan 8.370 nan 0.000 0.517 15 Q N 3.015 122.919 119.800 0.174 0.000 2.771 15 Q HA 0.340 4.680 4.340 0.000 0.000 0.247 15 Q C -2.392 173.687 176.000 0.132 0.000 0.986 15 Q CA -1.487 54.416 55.803 0.166 0.000 0.713 15 Q CB 1.600 30.504 28.738 0.277 0.000 1.241 15 Q HN 0.031 nan 8.270 nan 0.000 0.488 16 P HA 0.053 nan 4.420 nan 0.000 0.230 16 P C 0.162 177.391 177.300 -0.118 0.000 1.158 16 P CA 0.699 63.788 63.100 -0.018 0.000 0.769 16 P CB 0.469 32.157 31.700 -0.020 0.000 0.807 17 N N -1.137 117.486 118.700 -0.128 0.000 2.120 17 N HA -0.080 4.660 4.740 0.000 0.000 0.188 17 N C 0.335 175.600 175.510 -0.408 0.000 1.024 17 N CA 0.671 53.556 53.050 -0.275 0.000 0.852 17 N CB -0.221 38.197 38.487 -0.115 0.000 1.003 17 N HN 0.017 nan 8.380 nan 0.000 0.424 18 L N 0.653 121.707 121.223 -0.282 0.000 2.454 18 L HA 0.408 4.748 4.340 0.000 0.000 0.256 18 L C 0.164 176.756 176.870 -0.463 0.000 1.136 18 L CA -0.306 54.289 54.840 -0.408 0.000 0.804 18 L CB 0.496 42.241 42.059 -0.523 0.000 1.181 18 L HN 0.056 nan 8.230 nan 0.000 0.469 19 I N 0.728 121.001 120.570 -0.495 0.000 2.436 19 I HA 0.302 4.472 4.170 0.000 0.000 0.289 19 I C -1.043 174.842 176.117 -0.387 0.000 1.010 19 I CA -0.346 60.759 61.300 -0.325 0.000 1.098 19 I CB 1.698 39.579 38.000 -0.198 0.000 1.266 19 I HN 0.228 nan 8.210 nan 0.000 0.434 20 F N 4.855 124.809 119.950 0.008 0.000 2.420 20 F HA 0.510 5.037 4.527 0.000 0.000 0.342 20 F C 0.283 176.099 175.800 0.026 0.000 1.113 20 F CA -0.376 57.641 58.000 0.029 0.000 1.059 20 F CB 1.296 40.326 39.000 0.050 0.000 1.128 20 F HN 0.324 nan 8.300 nan 0.000 0.475 21 Q N 1.214 121.145 119.800 0.217 0.000 2.413 21 Q HA 0.624 4.964 4.340 0.000 0.000 0.276 21 Q C 0.378 176.454 176.000 0.126 0.000 1.099 21 Q CA -0.638 55.240 55.803 0.126 0.000 0.814 21 Q CB 2.620 31.402 28.738 0.073 0.000 1.379 21 Q HN 0.900 nan 8.270 nan 0.000 0.436 22 G N 1.856 110.705 108.800 0.081 0.000 2.566 22 G HA2 -0.283 3.677 3.960 0.000 0.000 0.280 22 G HA3 -0.283 3.677 3.960 0.000 0.000 0.280 22 G C -0.344 174.611 174.900 0.092 0.000 1.225 22 G CA 0.165 45.306 45.100 0.069 0.000 0.966 22 G HN 0.766 nan 8.290 nan 0.000 0.560 23 D N 2.117 122.579 120.400 0.103 0.000 2.413 23 D HA 0.341 4.981 4.640 0.000 0.000 0.237 23 D C 1.202 177.654 176.300 0.253 0.000 1.171 23 D CA 0.888 54.966 54.000 0.129 0.000 0.839 23 D CB -0.434 40.431 40.800 0.108 0.000 0.950 23 D HN 0.746 nan 8.370 nan 0.000 0.499 24 G N 0.863 109.803 108.800 0.234 0.000 2.432 24 G HA2 0.392 4.353 3.960 0.000 0.000 0.257 24 G HA3 0.392 4.353 3.960 0.000 0.000 0.257 24 G C -0.659 174.325 174.900 0.139 0.000 1.238 24 G CA -0.229 45.029 45.100 0.263 0.000 0.838 24 G HN 0.149 nan 8.290 nan 0.000 0.547 25 Y N -1.699 118.445 120.300 -0.260 0.000 2.677 25 Y HA 0.688 5.238 4.550 0.000 0.000 0.334 25 Y C -0.626 175.039 175.900 -0.392 0.000 1.196 25 Y CA -1.634 56.086 58.100 -0.634 0.000 1.059 25 Y CB 1.220 39.468 38.460 -0.353 0.000 1.315 25 Y HN 0.521 nan 8.280 nan 0.000 0.455 26 T N 2.463 116.784 114.554 -0.389 0.000 2.874 26 T HA 0.673 5.023 4.350 0.000 0.000 0.321 26 T C -0.988 173.694 174.700 -0.030 0.000 1.075 26 T CA 0.086 62.115 62.100 -0.120 0.000 0.966 26 T CB -0.676 68.293 68.868 0.168 0.000 1.001 26 T HN 0.976 nan 8.240 nan 0.000 0.476 27 T N 2.213 116.715 114.554 -0.088 0.000 2.906 27 T HA 0.538 4.888 4.350 0.000 0.000 0.295 27 T C 0.020 174.730 174.700 0.018 0.000 1.061 27 T CA -1.027 61.085 62.100 0.020 0.000 1.000 27 T CB 1.629 70.563 68.868 0.110 0.000 1.103 27 T HN 0.435 nan 8.240 nan 0.000 0.486 28 K N 0.581 121.011 120.400 0.051 0.000 3.088 28 K HA -0.239 4.081 4.320 0.000 0.000 0.273 28 K C 0.278 176.920 176.600 0.070 0.000 1.111 28 K CA 1.277 57.594 56.287 0.051 0.000 0.803 28 K CB -0.984 31.537 32.500 0.034 0.000 1.226 28 K HN 1.051 nan 8.250 nan 0.000 0.485 29 E N -1.460 118.800 120.200 0.100 0.000 3.916 29 E HA -0.230 4.120 4.350 0.000 0.000 0.331 29 E C -0.382 176.370 176.600 0.252 0.000 0.729 29 E CA 2.035 58.532 56.400 0.161 0.000 1.222 29 E CB -0.396 29.380 29.700 0.127 0.000 1.633 29 E HN 0.730 nan 8.360 nan 0.000 0.437 30 R N 0.052 120.631 120.500 0.131 0.000 2.778 30 R HA 0.579 4.919 4.340 0.000 0.000 0.277 30 R C -0.331 175.837 176.300 -0.220 0.000 0.977 30 R CA -1.193 54.924 56.100 0.029 0.000 0.950 30 R CB 1.060 31.355 30.300 -0.008 0.000 1.165 30 R HN 0.066 nan 8.270 nan 0.000 0.474 31 L N 1.629 122.463 121.223 -0.648 0.000 2.456 31 L HA 0.201 4.541 4.340 0.000 0.000 0.277 31 L C -0.793 175.887 176.870 -0.316 0.000 1.124 31 L CA 0.714 55.201 54.840 -0.589 0.000 0.880 31 L CB 0.782 42.277 42.059 -0.940 0.000 1.192 31 L HN 0.682 nan 8.230 nan 0.000 0.463 32 T N 7.229 121.580 114.554 -0.338 0.000 2.738 32 T HA 0.323 4.673 4.350 0.000 0.000 0.298 32 T C 1.450 175.999 174.700 -0.252 0.000 0.962 32 T CA -0.294 61.565 62.100 -0.402 0.000 0.972 32 T CB 0.650 68.975 68.868 -0.905 0.000 0.928 32 T HN 0.583 nan 8.240 nan 0.000 0.474 33 L N 2.399 123.594 121.223 -0.047 0.000 2.145 33 L HA 0.186 4.526 4.340 0.000 0.000 0.201 33 L C 1.640 178.573 176.870 0.104 0.000 1.075 33 L CA 0.506 55.393 54.840 0.079 0.000 0.773 33 L CB -0.020 42.146 42.059 0.177 0.000 0.936 33 L HN 0.679 nan 8.230 nan 0.000 0.451 34 T N -3.556 111.058 114.554 0.100 0.000 2.816 34 T HA 0.442 4.792 4.350 0.000 0.000 0.299 34 T C -0.705 174.064 174.700 0.116 0.000 1.230 34 T CA -0.968 61.212 62.100 0.132 0.000 1.007 34 T CB 2.962 71.910 68.868 0.133 0.000 1.289 34 T HN -0.186 nan 8.240 nan 0.000 0.508 35 K N -0.348 120.131 120.400 0.132 0.000 2.208 35 K HA 0.740 5.060 4.320 0.000 0.000 0.241 35 K C -0.130 176.526 176.600 0.094 0.000 1.087 35 K CA -1.012 55.343 56.287 0.114 0.000 0.883 35 K CB 1.745 34.331 32.500 0.144 0.000 1.360 35 K HN 0.797 nan 8.250 nan 0.000 0.496 36 A N 1.467 124.334 122.820 0.079 0.000 3.051 36 A HA 0.335 4.655 4.320 0.000 0.000 0.257 36 A C -0.339 177.283 177.584 0.063 0.000 1.785 36 A CA -0.054 52.025 52.037 0.070 0.000 1.420 36 A CB -0.864 18.172 19.000 0.060 0.000 1.063 36 A HN 0.218 nan 8.150 nan 0.000 0.630 37 V N 1.472 121.426 119.914 0.067 0.000 3.040 37 V HA 0.478 4.598 4.120 0.000 0.000 0.312 37 V C 0.361 176.487 176.094 0.053 0.000 1.115 37 V CA -1.101 61.231 62.300 0.054 0.000 0.998 37 V CB 2.209 34.063 31.823 0.052 0.000 1.042 37 V HN 0.928 nan 8.190 nan 0.000 0.433 38 R N 1.744 122.269 120.500 0.041 0.000 2.560 38 R HA 0.382 4.722 4.340 0.000 0.000 0.270 38 R C 0.544 176.863 176.300 0.032 0.000 1.074 38 R CA -0.073 56.048 56.100 0.035 0.000 1.140 38 R CB 0.155 30.472 30.300 0.028 0.000 1.073 38 R HN 0.813 nan 8.270 nan 0.000 0.527 39 N N 0.361 119.077 118.700 0.026 0.000 2.707 39 N HA -0.206 4.534 4.740 0.000 0.000 0.253 39 N C -1.140 174.390 175.510 0.033 0.000 0.998 39 N CA 1.005 54.070 53.050 0.026 0.000 0.751 39 N CB -0.357 38.142 38.487 0.020 0.000 0.920 39 N HN 0.831 nan 8.380 nan 0.000 0.539 40 T N -3.238 111.344 114.554 0.045 0.000 2.942 40 T HA 0.660 5.010 4.350 0.000 0.000 0.289 40 T C -0.099 174.637 174.700 0.061 0.000 1.044 40 T CA -0.792 61.341 62.100 0.054 0.000 1.023 40 T CB 2.700 71.609 68.868 0.069 0.000 1.123 40 T HN 0.065 nan 8.240 nan 0.000 0.512 41 V N 0.489 120.440 119.914 0.061 0.000 2.567 41 V HA 0.788 4.908 4.120 0.000 0.000 0.298 41 V C -0.392 175.748 176.094 0.076 0.000 1.047 41 V CA -0.072 62.263 62.300 0.058 0.000 0.880 41 V CB 1.185 33.024 31.823 0.027 0.000 1.009 41 V HN 1.424 nan 8.190 nan 0.000 0.429 42 G N 6.918 115.777 108.800 0.098 0.000 2.644 42 G HA2 0.723 4.683 3.960 0.000 0.000 0.300 42 G HA3 0.723 4.683 3.960 0.000 0.000 0.300 42 G C -0.904 174.071 174.900 0.124 0.000 1.395 42 G CA -0.814 44.363 45.100 0.127 0.000 0.964 42 G HN 0.779 nan 8.290 nan 0.000 0.511 43 R N 0.854 121.432 120.500 0.130 0.000 2.807 43 R HA 0.821 5.161 4.340 0.000 0.000 0.276 43 R C -0.935 175.451 176.300 0.144 0.000 0.979 43 R CA -0.938 55.242 56.100 0.134 0.000 0.928 43 R CB 2.659 33.025 30.300 0.111 0.000 1.191 43 R HN 0.618 nan 8.270 nan 0.000 0.471 44 A N 2.897 125.767 122.820 0.084 0.000 2.398 44 A HA 0.656 4.976 4.320 0.000 0.000 0.301 44 A C -1.129 176.383 177.584 -0.119 0.000 1.041 44 A CA -0.673 51.326 52.037 -0.064 0.000 0.711 44 A CB 1.217 20.160 19.000 -0.094 0.000 1.240 44 A HN 0.558 nan 8.150 nan 0.000 0.420 45 L N 1.338 122.450 121.223 -0.185 0.000 2.354 45 L HA 0.447 4.787 4.340 0.000 0.000 0.269 45 L C -0.801 175.956 176.870 -0.189 0.000 1.005 45 L CA -0.956 53.769 54.840 -0.192 0.000 0.819 45 L CB 1.911 43.871 42.059 -0.165 0.000 1.311 45 L HN 0.783 nan 8.230 nan 0.000 0.423 46 Y N 0.879 121.014 120.300 -0.275 0.000 2.465 46 Y HA -0.011 4.539 4.550 0.000 0.000 0.331 46 Y C 1.524 177.253 175.900 -0.285 0.000 1.102 46 Y CA 0.055 57.942 58.100 -0.356 0.000 1.358 46 Y CB 1.349 39.539 38.460 -0.450 0.000 1.213 46 Y HN 0.774 nan 8.280 nan 0.000 0.525 47 S N 1.856 117.074 115.700 -0.803 0.000 2.359 47 S HA -0.178 4.292 4.470 0.000 0.000 0.223 47 S C 1.173 175.504 174.600 -0.448 0.000 1.039 47 S CA 1.151 59.014 58.200 -0.561 0.000 1.042 47 S CB -0.739 62.138 63.200 -0.539 0.000 0.915 47 S HN 0.593 nan 8.310 nan 0.000 0.439 48 S N 3.532 118.875 115.700 -0.594 0.000 2.531 48 S HA 0.422 4.892 4.470 0.000 0.000 0.279 48 S C -2.555 172.029 174.600 -0.026 0.000 1.305 48 S CA -1.459 56.615 58.200 -0.210 0.000 1.058 48 S CB 0.181 63.334 63.200 -0.078 0.000 0.899 48 S HN 0.217 nan 8.310 nan 0.000 0.493 49 P HA 0.355 nan 4.420 nan 0.000 0.275 49 P C -0.687 176.631 177.300 0.030 0.000 1.228 49 P CA -0.446 62.643 63.100 -0.019 0.000 0.786 49 P CB 0.489 32.155 31.700 -0.057 0.000 0.927 50 I N 0.150 120.740 120.570 0.033 0.000 2.530 50 I HA 0.383 4.553 4.170 0.000 0.000 0.297 50 I C -0.661 175.508 176.117 0.086 0.000 1.011 50 I CA -0.884 60.457 61.300 0.069 0.000 1.107 50 I CB 1.688 39.722 38.000 0.057 0.000 1.285 50 I HN 0.321 nan 8.210 nan 0.000 0.436 51 H N 7.058 126.131 119.070 0.006 0.000 2.911 51 H HA 0.302 4.858 4.556 0.000 0.000 0.273 51 H C 0.531 175.889 175.328 0.049 0.000 1.157 51 H CA -0.625 55.419 56.048 -0.007 0.000 1.402 51 H CB 0.938 30.695 29.762 -0.008 0.000 1.463 51 H HN 0.641 nan 8.280 nan 0.000 0.475 52 I N 5.937 126.668 120.570 0.267 0.000 2.876 52 I HA -0.051 4.119 4.170 0.000 0.000 0.264 52 I C 0.188 176.566 176.117 0.435 0.000 1.204 52 I CA 0.911 62.390 61.300 0.298 0.000 1.485 52 I CB -0.313 37.854 38.000 0.278 0.000 1.103 52 I HN 0.648 nan 8.210 nan 0.000 0.446 53 W N 0.248 121.630 121.300 0.137 0.000 3.057 53 W HA 0.390 5.051 4.660 0.000 0.000 0.328 53 W C -2.168 174.387 176.519 0.060 0.000 1.232 53 W CA -1.187 56.194 57.345 0.059 0.000 1.187 53 W CB 0.724 30.246 29.460 0.105 0.000 1.417 53 W HN -0.163 nan 8.180 nan 0.000 0.569 54 D N 0.274 120.764 120.400 0.150 0.000 2.505 54 D HA 0.468 5.108 4.640 0.000 0.000 0.249 54 D C 0.475 176.849 176.300 0.123 0.000 1.082 54 D CA -0.403 53.599 54.000 0.003 0.000 0.839 54 D CB 2.753 43.534 40.800 -0.031 0.000 1.317 54 D HN 0.234 nan 8.370 nan 0.000 0.497 55 S N 2.008 117.670 115.700 -0.063 0.000 2.345 55 S HA -0.102 4.368 4.470 0.000 0.000 0.220 55 S C 1.212 175.889 174.600 0.129 0.000 1.031 55 S CA 0.953 59.205 58.200 0.086 0.000 0.996 55 S CB -0.078 63.105 63.200 -0.030 0.000 0.882 55 S HN 0.423 nan 8.310 nan 0.000 0.445 56 K N 1.580 122.022 120.400 0.069 0.000 2.668 56 K HA 0.067 4.387 4.320 0.000 0.000 0.204 56 K C 1.243 177.885 176.600 0.070 0.000 1.016 56 K CA 0.862 57.188 56.287 0.064 0.000 1.131 56 K CB -0.278 32.245 32.500 0.039 0.000 0.891 56 K HN 0.645 nan 8.250 nan 0.000 0.499 57 T N -7.807 106.805 114.554 0.097 0.000 3.304 57 T HA 0.195 4.545 4.350 0.000 0.000 0.269 57 T C 1.451 176.222 174.700 0.119 0.000 0.895 57 T CA 0.146 62.298 62.100 0.087 0.000 0.948 57 T CB 0.256 69.165 68.868 0.068 0.000 1.242 57 T HN 0.078 nan 8.240 nan 0.000 0.522 58 G N 2.003 110.920 108.800 0.195 0.000 2.157 58 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 58 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 58 G C -0.189 174.839 174.900 0.213 0.000 0.979 58 G CA -0.007 45.236 45.100 0.239 0.000 0.650 58 G HN 0.778 nan 8.290 nan 0.000 0.529 59 N N -0.410 118.403 118.700 0.187 0.000 2.492 59 N HA 0.431 5.171 4.740 0.000 0.000 0.260 59 N C 0.039 175.689 175.510 0.233 0.000 1.215 59 N CA 0.146 53.284 53.050 0.147 0.000 0.923 59 N CB 1.441 39.980 38.487 0.086 0.000 1.092 59 N HN 0.131 nan 8.380 nan 0.000 0.448 60 V N 1.379 121.412 119.914 0.198 0.000 2.667 60 V HA 0.611 4.731 4.120 0.000 0.000 0.308 60 V C 0.415 176.662 176.094 0.254 0.000 1.048 60 V CA -0.828 61.642 62.300 0.284 0.000 0.928 60 V CB 1.596 33.569 31.823 0.251 0.000 1.004 60 V HN 0.815 nan 8.190 nan 0.000 0.444 61 A N 3.200 126.217 122.820 0.329 0.000 2.346 61 A HA 0.424 4.744 4.320 0.000 0.000 0.255 61 A C 0.154 177.943 177.584 0.342 0.000 1.113 61 A CA -0.097 52.121 52.037 0.301 0.000 0.798 61 A CB 0.134 19.338 19.000 0.340 0.000 1.073 61 A HN 0.780 nan 8.150 nan 0.000 0.502 62 N N -0.525 118.340 118.700 0.275 0.000 2.410 62 N HA 0.589 5.329 4.740 0.000 0.000 0.287 62 N C -1.501 174.163 175.510 0.256 0.000 1.044 62 N CA -0.279 52.866 53.050 0.158 0.000 0.881 62 N CB 1.304 39.819 38.487 0.046 0.000 1.405 62 N HN 0.551 nan 8.380 nan 0.000 0.490 63 F N 1.452 121.506 119.950 0.174 0.000 2.692 63 F HA 0.842 5.369 4.527 0.000 0.000 0.320 63 F C -1.365 174.476 175.800 0.069 0.000 1.123 63 F CA -1.032 57.033 58.000 0.109 0.000 0.961 63 F CB 1.095 40.167 39.000 0.121 0.000 1.383 63 F HN 0.035 nan 8.300 nan 0.000 0.483 64 V N 0.178 120.316 119.914 0.374 0.000 3.000 64 V HA 0.692 4.812 4.120 0.000 0.000 0.300 64 V C -1.693 174.466 176.094 0.108 0.000 1.251 64 V CA 0.162 62.565 62.300 0.172 0.000 0.972 64 V CB 1.976 33.814 31.823 0.025 0.000 1.065 64 V HN 1.292 nan 8.190 nan 0.000 0.431 65 T N 3.922 118.488 114.554 0.020 0.000 2.912 65 T HA 0.709 5.059 4.350 0.000 0.000 0.299 65 T C -1.297 173.345 174.700 -0.097 0.000 1.052 65 T CA -0.065 61.971 62.100 -0.107 0.000 0.996 65 T CB 1.627 70.313 68.868 -0.304 0.000 1.070 65 T HN 1.108 nan 8.240 nan 0.000 0.465 66 S N 3.430 119.093 115.700 -0.062 0.000 2.557 66 S HA 0.870 5.340 4.470 0.000 0.000 0.291 66 S C -1.484 173.138 174.600 0.037 0.000 1.116 66 S CA -0.702 57.426 58.200 -0.120 0.000 0.992 66 S CB 0.240 63.381 63.200 -0.099 0.000 1.028 66 S HN 0.630 nan 8.310 nan 0.000 0.484 67 F N 0.257 120.168 119.950 -0.065 0.000 2.654 67 F HA 0.700 5.227 4.527 0.000 0.000 0.308 67 F C -0.673 175.140 175.800 0.021 0.000 1.108 67 F CA -0.865 57.135 58.000 -0.000 0.000 0.957 67 F CB 1.130 40.150 39.000 0.034 0.000 1.309 67 F HN 0.273 nan 8.300 nan 0.000 0.446 68 T N 3.616 118.330 114.554 0.266 0.000 2.794 68 T HA 0.671 5.021 4.350 0.000 0.000 0.280 68 T C -1.079 173.798 174.700 0.295 0.000 0.987 68 T CA -0.357 61.861 62.100 0.196 0.000 0.993 68 T CB 0.970 69.909 68.868 0.118 0.000 0.939 68 T HN 0.614 nan 8.240 nan 0.000 0.449 69 F N 1.051 120.932 119.950 -0.115 0.000 2.620 69 F HA 0.915 5.442 4.527 0.000 0.000 0.320 69 F C -1.577 174.103 175.800 -0.199 0.000 1.069 69 F CA -2.044 55.799 58.000 -0.262 0.000 0.953 69 F CB 0.787 39.370 39.000 -0.695 0.000 1.322 69 F HN 0.265 nan 8.300 nan 0.000 0.479 70 V N 3.222 122.909 119.914 -0.378 0.000 2.569 70 V HA 0.426 4.546 4.120 0.000 0.000 0.301 70 V C -0.575 175.377 176.094 -0.236 0.000 1.044 70 V CA -0.645 61.454 62.300 -0.336 0.000 0.874 70 V CB 1.742 33.477 31.823 -0.146 0.000 1.002 70 V HN 0.760 nan 8.190 nan 0.000 0.424 71 I N 4.005 124.452 120.570 -0.205 0.000 2.328 71 I HA 0.392 4.562 4.170 0.000 0.000 0.287 71 I C -0.546 175.559 176.117 -0.020 0.000 1.012 71 I CA -0.094 61.188 61.300 -0.031 0.000 1.195 71 I CB 1.302 39.357 38.000 0.092 0.000 1.350 71 I HN 0.545 nan 8.210 nan 0.000 0.464 72 D N 6.848 127.247 120.400 -0.002 0.000 2.441 72 D HA 0.476 5.116 4.640 0.000 0.000 0.231 72 D C -0.667 175.646 176.300 0.022 0.000 1.073 72 D CA -0.161 53.837 54.000 -0.003 0.000 0.850 72 D CB 1.810 42.606 40.800 -0.007 0.000 1.062 72 D HN 0.546 nan 8.370 nan 0.000 0.524 73 A N 4.470 127.301 122.820 0.019 0.000 2.305 73 A HA 0.547 4.867 4.320 0.000 0.000 0.322 73 A C -1.719 175.883 177.584 0.029 0.000 1.187 73 A CA -1.194 50.865 52.037 0.037 0.000 0.825 73 A CB 1.233 20.258 19.000 0.043 0.000 1.164 73 A HN 0.346 nan 8.150 nan 0.000 0.498 74 P HA -0.092 nan 4.420 nan 0.000 0.215 74 P C 0.122 177.451 177.300 0.047 0.000 1.153 74 P CA 1.338 64.462 63.100 0.041 0.000 0.853 74 P CB 0.210 31.939 31.700 0.049 0.000 0.788 75 N N -1.801 116.939 118.700 0.065 0.000 2.399 75 N HA 0.138 4.878 4.740 0.000 0.000 0.280 75 N C 0.240 175.789 175.510 0.066 0.000 1.008 75 N CA -0.284 52.825 53.050 0.098 0.000 0.894 75 N CB 0.791 39.366 38.487 0.146 0.000 1.273 75 N HN -0.332 nan 8.380 nan 0.000 0.486 76 S N 2.180 117.866 115.700 -0.023 0.000 2.555 76 S HA -0.010 4.460 4.470 0.000 0.000 0.230 76 S C 0.754 175.238 174.600 -0.194 0.000 0.978 76 S CA 0.540 58.649 58.200 -0.151 0.000 0.934 76 S CB -0.315 62.722 63.200 -0.272 0.000 0.766 76 S HN 0.635 nan 8.310 nan 0.000 0.533 77 Y N 1.711 122.005 120.300 -0.010 0.000 2.230 77 Y HA 0.163 4.713 4.550 0.000 0.000 0.294 77 Y C 0.698 176.600 175.900 0.003 0.000 1.120 77 Y CA 0.166 58.258 58.100 -0.013 0.000 1.129 77 Y CB -0.223 38.230 38.460 -0.011 0.000 1.040 77 Y HN 0.149 nan 8.280 nan 0.000 0.519 78 N N 0.538 119.365 118.700 0.213 0.000 2.645 78 N HA 0.357 5.097 4.740 0.000 0.000 0.233 78 N C -1.522 174.091 175.510 0.171 0.000 1.058 78 N CA -0.047 53.105 53.050 0.171 0.000 0.942 78 N CB 1.142 39.724 38.487 0.159 0.000 1.210 78 N HN -0.138 nan 8.380 nan 0.000 0.512 79 V N 0.808 120.832 119.914 0.182 0.000 2.628 79 V HA 0.959 5.079 4.120 0.000 0.000 0.306 79 V C -0.128 176.166 176.094 0.334 0.000 1.045 79 V CA -0.790 61.629 62.300 0.197 0.000 0.905 79 V CB 1.478 33.377 31.823 0.127 0.000 0.997 79 V HN 0.636 nan 8.190 nan 0.000 0.436 80 A N 2.244 125.235 122.820 0.285 0.000 2.590 80 A HA 0.579 4.899 4.320 0.000 0.000 0.294 80 A C -0.230 177.462 177.584 0.181 0.000 1.046 80 A CA -0.141 52.066 52.037 0.283 0.000 0.684 80 A CB 1.729 20.844 19.000 0.193 0.000 1.279 80 A HN 0.707 nan 8.150 nan 0.000 0.415 81 D N 0.197 120.701 120.400 0.174 0.000 2.597 81 D HA 0.400 5.040 4.640 0.000 0.000 0.261 81 D C 0.604 177.080 176.300 0.294 0.000 1.023 81 D CA 1.476 55.596 54.000 0.199 0.000 0.927 81 D CB 1.338 42.185 40.800 0.078 0.000 1.168 81 D HN 1.362 nan 8.370 nan 0.000 0.491 82 G N 0.040 109.019 108.800 0.298 0.000 2.387 82 G HA2 0.340 4.300 3.960 0.000 0.000 0.294 82 G HA3 0.340 4.300 3.960 0.000 0.000 0.294 82 G C -1.980 173.168 174.900 0.414 0.000 1.509 82 G CA -0.727 44.602 45.100 0.382 0.000 0.806 82 G HN 0.058 nan 8.290 nan 0.000 0.546 83 F N 0.363 120.519 119.950 0.344 0.000 2.450 83 F HA 0.895 5.422 4.527 0.000 0.000 0.328 83 F C 0.061 176.057 175.800 0.327 0.000 1.068 83 F CA -0.390 57.795 58.000 0.308 0.000 1.007 83 F CB 2.631 41.844 39.000 0.354 0.000 1.251 83 F HN 0.594 nan 8.300 nan 0.000 0.492 84 T N 4.018 118.120 114.554 -0.753 0.000 3.225 84 T HA 0.284 4.634 4.350 0.000 0.000 0.356 84 T C -2.125 172.318 174.700 -0.429 0.000 1.460 84 T CA -0.438 61.452 62.100 -0.350 0.000 1.126 84 T CB 0.589 69.388 68.868 -0.114 0.000 1.321 84 T HN 0.487 nan 8.240 nan 0.000 0.478 85 F N 6.250 126.057 119.950 -0.238 0.000 2.420 85 F HA 0.802 5.329 4.527 0.000 0.000 0.342 85 F C -1.169 174.628 175.800 -0.005 0.000 1.113 85 F CA -1.391 56.486 58.000 -0.205 0.000 1.059 85 F CB 0.512 39.472 39.000 -0.067 0.000 1.128 85 F HN 0.533 nan 8.300 nan 0.000 0.475 86 F N 5.197 124.529 119.950 -1.029 0.000 2.588 86 F HA 0.812 5.339 4.527 0.000 0.000 0.314 86 F C -1.938 173.362 175.800 -0.833 0.000 1.069 86 F CA -1.655 55.883 58.000 -0.771 0.000 0.931 86 F CB 1.175 39.886 39.000 -0.482 0.000 1.260 86 F HN 0.253 nan 8.300 nan 0.000 0.465 87 I N 2.845 123.204 120.570 -0.352 0.000 2.410 87 I HA 0.761 4.931 4.170 0.000 0.000 0.286 87 I C -0.351 175.748 176.117 -0.031 0.000 1.009 87 I CA -0.534 60.593 61.300 -0.287 0.000 1.111 87 I CB 1.401 39.291 38.000 -0.184 0.000 1.262 87 I HN 1.007 nan 8.210 nan 0.000 0.443 88 A N 7.687 130.509 122.820 0.003 0.000 2.569 88 A HA 0.921 5.241 4.320 0.000 0.000 0.290 88 A C -2.753 174.838 177.584 0.011 0.000 1.136 88 A CA -1.399 50.676 52.037 0.064 0.000 0.710 88 A CB 1.213 20.329 19.000 0.194 0.000 1.303 88 A HN 0.431 nan 8.150 nan 0.000 0.413 89 P HA 0.106 nan 4.420 nan 0.000 0.268 89 P C 1.015 178.301 177.300 -0.022 0.000 1.208 89 P CA -0.067 63.027 63.100 -0.011 0.000 0.777 89 P CB 0.494 32.185 31.700 -0.015 0.000 0.875 90 V N 1.060 120.952 119.914 -0.037 0.000 2.527 90 V HA -0.239 3.881 4.120 0.000 0.000 0.255 90 V C 1.097 177.164 176.094 -0.046 0.000 1.081 90 V CA 2.553 64.823 62.300 -0.050 0.000 1.092 90 V CB -1.381 30.405 31.823 -0.060 0.000 0.673 90 V HN 0.694 nan 8.190 nan 0.000 0.470 91 D N -1.591 118.786 120.400 -0.038 0.000 2.755 91 D HA 0.109 4.749 4.640 0.000 0.000 0.257 91 D C 0.326 176.607 176.300 -0.032 0.000 1.291 91 D CA -0.208 53.770 54.000 -0.037 0.000 0.836 91 D CB -0.600 40.176 40.800 -0.039 0.000 1.059 91 D HN 0.276 nan 8.370 nan 0.000 0.486 92 T N 0.475 115.019 114.554 -0.017 0.000 2.928 92 T HA 0.267 4.617 4.350 0.000 0.000 0.305 92 T C 0.221 174.904 174.700 -0.028 0.000 1.035 92 T CA -0.094 61.994 62.100 -0.019 0.000 1.145 92 T CB 0.839 69.744 68.868 0.061 0.000 0.963 92 T HN 0.013 nan 8.240 nan 0.000 0.545 93 K N 2.815 123.176 120.400 -0.066 0.000 2.340 93 K HA 0.559 4.879 4.320 0.000 0.000 0.244 93 K C -2.881 173.655 176.600 -0.105 0.000 0.973 93 K CA -2.324 53.926 56.287 -0.062 0.000 0.828 93 K CB 0.748 33.214 32.500 -0.056 0.000 1.226 93 K HN 0.208 nan 8.250 nan 0.000 0.437 94 P HA 0.029 nan 4.420 nan 0.000 0.268 94 P C -0.567 176.651 177.300 -0.137 0.000 1.204 94 P CA -0.053 62.973 63.100 -0.124 0.000 0.768 94 P CB 0.652 32.313 31.700 -0.065 0.000 0.842 95 Q N 0.868 120.556 119.800 -0.187 0.000 2.681 95 Q HA 0.286 4.626 4.340 0.000 0.000 0.174 95 Q C 0.127 176.047 176.000 -0.133 0.000 1.063 95 Q CA -0.224 55.474 55.803 -0.174 0.000 0.880 95 Q CB -0.486 28.114 28.738 -0.229 0.000 3.009 95 Q HN 0.302 nan 8.270 nan 0.000 0.427 96 T N 1.244 115.708 114.554 -0.150 0.000 2.908 96 T HA 0.250 4.600 4.350 0.000 0.000 0.301 96 T C 0.568 175.273 174.700 0.008 0.000 1.019 96 T CA 0.287 62.324 62.100 -0.106 0.000 1.152 96 T CB 0.270 68.974 68.868 -0.272 0.000 0.966 96 T HN 0.556 nan 8.240 nan 0.000 0.540 97 G N 1.514 110.337 108.800 0.038 0.000 2.624 97 G HA2 0.553 4.513 3.960 0.000 0.000 0.217 97 G HA3 0.553 4.513 3.960 0.000 0.000 0.217 97 G C 0.923 175.905 174.900 0.137 0.000 1.506 97 G CA -0.076 45.065 45.100 0.068 0.000 1.072 97 G HN 1.167 nan 8.290 nan 0.000 0.568 98 G N -0.753 108.103 108.800 0.094 0.000 2.596 98 G HA2 0.005 3.965 3.960 0.000 0.000 0.295 98 G HA3 0.005 3.965 3.960 0.000 0.000 0.295 98 G C 1.491 176.450 174.900 0.098 0.000 1.240 98 G CA 1.083 46.227 45.100 0.073 0.000 0.985 98 G HN 1.764 nan 8.290 nan 0.000 0.555 99 G N -1.456 107.402 108.800 0.096 0.000 2.498 99 G HA2 0.063 4.023 3.960 0.000 0.000 0.219 99 G HA3 0.063 4.023 3.960 0.000 0.000 0.219 99 G C 1.269 176.308 174.900 0.232 0.000 1.119 99 G CA 1.528 46.724 45.100 0.161 0.000 0.766 99 G HN 0.607 nan 8.290 nan 0.000 0.552 100 Y N 0.069 120.489 120.300 0.201 0.000 2.462 100 Y HA 0.325 4.875 4.550 0.000 0.000 0.293 100 Y C 1.618 177.553 175.900 0.059 0.000 1.195 100 Y CA -0.498 57.647 58.100 0.075 0.000 1.276 100 Y CB -0.118 38.344 38.460 0.004 0.000 1.082 100 Y HN 0.011 nan 8.280 nan 0.000 0.514 101 L N -0.652 120.681 121.223 0.183 0.000 4.605 101 L HA -0.436 3.904 4.340 0.000 0.000 0.441 101 L C 1.666 178.524 176.870 -0.020 0.000 1.115 101 L CA 0.994 55.891 54.840 0.094 0.000 0.959 101 L CB -1.883 40.235 42.059 0.098 0.000 1.867 101 L HN 0.548 nan 8.230 nan 0.000 0.980 102 G N -1.303 107.482 108.800 -0.025 0.000 2.205 102 G HA2 -0.334 3.626 3.960 0.000 0.000 0.261 102 G HA3 -0.334 3.626 3.960 0.000 0.000 0.261 102 G C 0.557 175.261 174.900 -0.326 0.000 0.980 102 G CA 0.757 45.776 45.100 -0.135 0.000 0.632 102 G HN 0.912 nan 8.290 nan 0.000 0.533 103 V N -3.815 115.828 119.914 -0.452 0.000 3.645 103 V HA 0.746 4.866 4.120 0.000 0.000 0.275 103 V C 0.718 176.276 176.094 -0.893 0.000 1.356 103 V CA 0.234 62.032 62.300 -0.837 0.000 1.051 103 V CB -0.294 30.815 31.823 -1.189 0.000 0.828 103 V HN 0.292 nan 8.190 nan 0.000 0.441 104 F N 0.644 120.488 119.950 -0.177 0.000 2.611 104 F HA 0.655 5.182 4.527 0.000 0.000 0.324 104 F C 0.904 176.538 175.800 -0.276 0.000 1.061 104 F CA -1.141 56.758 58.000 -0.168 0.000 0.954 104 F CB 1.524 40.469 39.000 -0.092 0.000 1.301 104 F HN -0.274 nan 8.300 nan 0.000 0.482 105 N N -0.444 118.169 118.700 -0.145 0.000 2.210 105 N HA 0.151 4.891 4.740 0.000 0.000 0.203 105 N C -0.405 174.714 175.510 -0.652 0.000 1.175 105 N CA 0.335 53.098 53.050 -0.478 0.000 0.894 105 N CB 1.430 39.755 38.487 -0.270 0.000 1.041 105 N HN 0.432 nan 8.380 nan 0.000 0.506 106 S N -0.853 114.681 115.700 -0.277 0.000 2.636 106 S HA 0.241 4.711 4.470 0.000 0.000 0.268 106 S C 0.078 174.689 174.600 0.017 0.000 1.159 106 S CA -0.547 57.644 58.200 -0.016 0.000 0.815 106 S CB 1.630 64.801 63.200 -0.048 0.000 1.130 106 S HN 0.013 nan 8.310 nan 0.000 0.471 107 K N 0.438 120.839 120.400 0.003 0.000 2.305 107 K HA 0.072 4.392 4.320 0.000 0.000 0.199 107 K C -0.240 176.329 176.600 -0.052 0.000 1.047 107 K CA 0.573 56.798 56.287 -0.103 0.000 0.976 107 K CB -0.162 32.379 32.500 0.067 0.000 0.765 107 K HN 0.567 nan 8.250 nan 0.000 0.474 108 D N 0.199 120.595 120.400 -0.006 0.000 2.360 108 D HA -0.101 4.539 4.640 0.000 0.000 0.242 108 D C -0.607 175.705 176.300 0.021 0.000 1.184 108 D CA 0.010 54.026 54.000 0.027 0.000 0.930 108 D CB 0.411 41.233 40.800 0.037 0.000 1.161 108 D HN 0.077 nan 8.370 nan 0.000 0.447 109 Y N 1.200 121.468 120.300 -0.054 0.000 2.584 109 Y HA 0.051 4.601 4.550 0.000 0.000 0.351 109 Y C -0.047 175.832 175.900 -0.034 0.000 1.030 109 Y CA -0.276 57.790 58.100 -0.056 0.000 1.332 109 Y CB 0.269 38.705 38.460 -0.040 0.000 1.148 109 Y HN 0.078 nan 8.280 nan 0.000 0.528 110 D N 6.076 126.238 120.400 -0.397 0.000 2.500 110 D HA 0.073 4.713 4.640 0.000 0.000 0.219 110 D C 1.154 177.197 176.300 -0.429 0.000 1.137 110 D CA -0.082 53.746 54.000 -0.287 0.000 0.946 110 D CB 0.504 41.206 40.800 -0.163 0.000 1.022 110 D HN 0.719 nan 8.370 nan 0.000 0.518 111 K N 1.160 121.339 120.400 -0.367 0.000 2.144 111 K HA -0.221 4.099 4.320 0.000 0.000 0.209 111 K C 1.316 177.845 176.600 -0.118 0.000 1.047 111 K CA 1.896 58.058 56.287 -0.208 0.000 0.927 111 K CB 0.062 32.607 32.500 0.076 0.000 0.716 111 K HN 0.462 nan 8.250 nan 0.000 0.454 112 T N -2.185 112.317 114.554 -0.088 0.000 3.148 112 T HA 0.015 4.366 4.350 0.000 0.000 0.253 112 T C 1.776 176.438 174.700 -0.063 0.000 1.134 112 T CA 0.887 62.956 62.100 -0.052 0.000 1.051 112 T CB 0.219 69.064 68.868 -0.037 0.000 0.959 112 T HN 0.118 nan 8.240 nan 0.000 0.525 113 S N 1.682 117.325 115.700 -0.094 0.000 2.356 113 S HA -0.171 4.299 4.470 0.000 0.000 0.223 113 S C 1.232 175.804 174.600 -0.047 0.000 1.032 113 S CA 1.455 59.615 58.200 -0.067 0.000 1.005 113 S CB -0.583 62.599 63.200 -0.030 0.000 0.867 113 S HN 0.717 nan 8.310 nan 0.000 0.449 114 Q N 0.231 120.009 119.800 -0.036 0.000 2.481 114 Q HA -0.132 4.208 4.340 0.000 0.000 0.272 114 Q C -0.845 175.161 176.000 0.009 0.000 1.157 114 Q CA 0.853 56.658 55.803 0.003 0.000 0.935 114 Q CB -2.377 26.370 28.738 0.015 0.000 1.338 114 Q HN 0.452 nan 8.270 nan 0.000 0.494 115 T N 0.143 114.708 114.554 0.017 0.000 2.841 115 T HA 0.577 4.927 4.350 0.000 0.000 0.285 115 T C -0.250 174.514 174.700 0.106 0.000 0.991 115 T CA -0.522 61.580 62.100 0.003 0.000 0.966 115 T CB 2.077 70.837 68.868 -0.179 0.000 0.962 115 T HN 0.042 nan 8.240 nan 0.000 0.438 116 V N 2.315 122.274 119.914 0.075 0.000 2.581 116 V HA 0.950 5.070 4.120 0.000 0.000 0.303 116 V C -0.208 175.943 176.094 0.094 0.000 1.041 116 V CA -0.700 61.668 62.300 0.113 0.000 0.907 116 V CB 1.617 33.476 31.823 0.060 0.000 0.994 116 V HN 1.120 nan 8.190 nan 0.000 0.442 117 A N 3.262 126.171 122.820 0.149 0.000 2.540 117 A HA 0.700 5.020 4.320 0.000 0.000 0.297 117 A C -1.257 176.393 177.584 0.109 0.000 1.056 117 A CA -0.489 51.613 52.037 0.109 0.000 0.700 117 A CB 2.013 21.058 19.000 0.073 0.000 1.280 117 A HN 1.112 nan 8.150 nan 0.000 0.398 118 V N 3.202 123.180 119.914 0.108 0.000 2.334 118 V HA 0.545 4.665 4.120 0.000 0.000 0.267 118 V C 0.023 176.010 176.094 -0.179 0.000 1.040 118 V CA -0.056 62.236 62.300 -0.014 0.000 0.866 118 V CB 0.605 32.471 31.823 0.071 0.000 1.019 118 V HN 0.972 nan 8.190 nan 0.000 0.468 119 E N 5.987 126.037 120.200 -0.250 0.000 2.214 119 E HA 0.560 4.910 4.350 0.000 0.000 0.274 119 E C -1.492 174.803 176.600 -0.508 0.000 0.977 119 E CA -0.728 55.541 56.400 -0.218 0.000 0.827 119 E CB 1.637 31.336 29.700 -0.002 0.000 1.130 119 E HN 0.523 nan 8.360 nan 0.000 0.394 120 F N 1.490 121.462 119.950 0.037 0.000 2.532 120 F HA 0.226 4.753 4.527 0.000 0.000 0.365 120 F C -0.466 175.452 175.800 0.197 0.000 1.112 120 F CA -1.004 56.973 58.000 -0.039 0.000 1.082 120 F CB 1.343 40.301 39.000 -0.070 0.000 1.319 120 F HN 0.443 nan 8.300 nan 0.000 0.457 121 D N 1.926 122.446 120.400 0.200 0.000 2.359 121 D HA 0.163 4.803 4.640 0.000 0.000 0.230 121 D C 0.820 177.314 176.300 0.324 0.000 1.118 121 D CA -0.121 53.989 54.000 0.183 0.000 0.844 121 D CB 1.382 42.119 40.800 -0.105 0.000 1.059 121 D HN 0.530 nan 8.370 nan 0.000 0.493 122 T N 1.033 115.843 114.554 0.427 0.000 3.206 122 T HA 0.253 4.603 4.350 0.000 0.000 0.253 122 T C 0.101 175.011 174.700 0.349 0.000 1.042 122 T CA -0.570 61.746 62.100 0.360 0.000 0.931 122 T CB -0.488 68.584 68.868 0.339 0.000 1.029 122 T HN 0.210 nan 8.240 nan 0.000 0.564 123 F N 1.834 121.906 119.950 0.202 0.000 2.588 123 F HA 0.481 5.008 4.527 0.000 0.000 0.318 123 F C -1.424 174.509 175.800 0.222 0.000 1.155 123 F CA -2.381 55.728 58.000 0.181 0.000 0.967 123 F CB 1.369 40.451 39.000 0.136 0.000 1.236 123 F HN 0.121 nan 8.300 nan 0.000 0.455 124 Y N 5.563 125.787 120.300 -0.127 0.000 2.537 124 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 124 Y C -0.793 175.117 175.900 0.017 0.000 1.066 124 Y CA -0.589 57.486 58.100 -0.041 0.000 1.357 124 Y CB 0.108 38.471 38.460 -0.162 0.000 1.175 124 Y HN 0.527 nan 8.280 nan 0.000 0.525 125 N N 3.762 122.245 118.700 -0.361 0.000 2.558 125 N HA 0.111 4.851 4.740 0.000 0.000 0.242 125 N C 0.970 175.829 175.510 -1.085 0.000 0.979 125 N CA 0.116 52.729 53.050 -0.728 0.000 0.931 125 N CB 1.163 38.967 38.487 -1.139 0.000 1.122 125 N HN 0.694 nan 8.380 nan 0.000 0.508 126 T N -0.999 112.894 114.554 -1.101 0.000 2.802 126 T HA -0.292 4.058 4.350 0.000 0.000 0.269 126 T C 1.777 176.200 174.700 -0.461 0.000 1.062 126 T CA 1.318 62.917 62.100 -0.834 0.000 1.133 126 T CB -0.198 68.377 68.868 -0.487 0.000 0.852 126 T HN 0.415 nan 8.240 nan 0.000 0.485 127 A N 0.578 123.069 122.820 -0.547 0.000 2.067 127 A HA 0.201 4.521 4.320 0.000 0.000 0.219 127 A C 1.867 179.426 177.584 -0.043 0.000 1.158 127 A CA 1.285 53.153 52.037 -0.281 0.000 0.661 127 A CB -0.780 18.075 19.000 -0.241 0.000 0.801 127 A HN 1.065 nan 8.150 nan 0.000 0.452 128 W N -2.890 118.379 121.300 -0.052 0.000 1.425 128 W HA 0.398 5.058 4.660 0.000 0.000 0.185 128 W C -0.923 175.619 176.519 0.038 0.000 0.771 128 W CA -0.604 56.734 57.345 -0.013 0.000 0.826 128 W CB -0.044 29.391 29.460 -0.042 0.000 0.831 128 W HN -0.144 nan 8.180 nan 0.000 0.503 129 D N 2.895 123.336 120.400 0.068 0.000 2.329 129 D HA 0.227 4.867 4.640 0.000 0.000 0.246 129 D C -2.159 174.284 176.300 0.239 0.000 1.111 129 D CA -1.211 52.950 54.000 0.268 0.000 0.941 129 D CB 0.830 41.847 40.800 0.363 0.000 1.169 129 D HN -0.304 nan 8.370 nan 0.000 0.441 130 P HA -0.014 nan 4.420 nan 0.000 0.261 130 P C 0.538 177.832 177.300 -0.009 0.000 1.173 130 P CA 0.281 63.369 63.100 -0.020 0.000 0.760 130 P CB 0.494 32.081 31.700 -0.188 0.000 0.783 131 S N 2.708 118.409 115.700 0.002 0.000 2.407 131 S HA -0.221 4.249 4.470 0.000 0.000 0.235 131 S C 1.564 176.032 174.600 -0.220 0.000 1.036 131 S CA 1.847 60.022 58.200 -0.042 0.000 1.013 131 S CB -0.876 62.322 63.200 -0.003 0.000 0.820 131 S HN 0.690 nan 8.310 nan 0.000 0.476 132 N N 1.530 120.111 118.700 -0.198 0.000 2.364 132 N HA 0.011 4.751 4.740 0.000 0.000 0.183 132 N C 1.217 176.515 175.510 -0.353 0.000 1.022 132 N CA 1.098 54.023 53.050 -0.208 0.000 0.883 132 N CB -1.109 37.306 38.487 -0.120 0.000 0.965 132 N HN 0.441 nan 8.380 nan 0.000 0.438 133 G N -0.602 107.848 108.800 -0.584 0.000 2.160 133 G HA2 -0.249 3.711 3.960 0.000 0.000 0.251 133 G HA3 -0.249 3.711 3.960 0.000 0.000 0.251 133 G C -0.950 173.790 174.900 -0.268 0.000 1.008 133 G CA 0.331 44.930 45.100 -0.835 0.000 0.724 133 G HN 0.512 nan 8.290 nan 0.000 0.514 134 D N 0.099 120.445 120.400 -0.091 0.000 2.283 134 D HA 0.397 5.037 4.640 0.000 0.000 0.248 134 D C 1.050 177.527 176.300 0.295 0.000 1.072 134 D CA -0.482 53.554 54.000 0.059 0.000 0.929 134 D CB 0.694 41.531 40.800 0.063 0.000 1.182 134 D HN 0.236 nan 8.370 nan 0.000 0.433 135 R N 1.591 122.233 120.500 0.236 0.000 2.643 135 R HA 0.208 4.548 4.340 0.000 0.000 0.270 135 R C 0.363 177.032 176.300 0.615 0.000 1.061 135 R CA -0.003 56.302 56.100 0.342 0.000 1.107 135 R CB 0.271 30.579 30.300 0.012 0.000 0.999 135 R HN 0.699 nan 8.270 nan 0.000 0.460 136 H N -0.476 118.967 119.070 0.620 0.000 3.042 136 H HA 0.390 4.946 4.556 0.000 0.000 0.346 136 H C -0.825 174.693 175.328 0.315 0.000 1.294 136 H CA -0.892 55.446 56.048 0.483 0.000 1.141 136 H CB 0.999 30.924 29.762 0.272 0.000 1.872 136 H HN 0.377 nan 8.280 nan 0.000 0.541 137 I N 1.282 121.962 120.570 0.183 0.000 2.353 137 I HA 0.517 4.687 4.170 0.000 0.000 0.293 137 I C 0.560 176.667 176.117 -0.017 0.000 0.992 137 I CA -0.158 61.036 61.300 -0.177 0.000 1.268 137 I CB 1.631 39.491 38.000 -0.234 0.000 1.387 137 I HN 0.775 nan 8.210 nan 0.000 0.478 138 G N 6.419 115.163 108.800 -0.094 0.000 2.659 138 G HA2 0.687 4.647 3.960 0.000 0.000 0.296 138 G HA3 0.687 4.647 3.960 0.000 0.000 0.296 138 G C -1.122 173.763 174.900 -0.026 0.000 1.369 138 G CA -0.525 44.602 45.100 0.044 0.000 0.937 138 G HN 0.458 nan 8.290 nan 0.000 0.485 139 I N 2.221 122.803 120.570 0.019 0.000 2.328 139 I HA 0.247 4.417 4.170 0.000 0.000 0.287 139 I C -0.817 175.329 176.117 0.049 0.000 1.012 139 I CA -0.738 60.580 61.300 0.031 0.000 1.195 139 I CB 1.389 39.413 38.000 0.041 0.000 1.350 139 I HN 0.269 nan 8.210 nan 0.000 0.464 140 D N 5.839 126.283 120.400 0.073 0.000 2.268 140 D HA 0.484 5.124 4.640 0.000 0.000 0.249 140 D C -0.491 175.870 176.300 0.101 0.000 1.008 140 D CA -0.313 53.714 54.000 0.046 0.000 0.939 140 D CB 3.120 43.959 40.800 0.066 0.000 1.170 140 D HN 0.216 nan 8.370 nan 0.000 0.468 141 V N 1.715 121.651 119.914 0.037 0.000 2.674 141 V HA 0.213 4.333 4.120 0.000 0.000 0.279 141 V C -0.867 175.246 176.094 0.032 0.000 1.051 141 V CA -0.547 61.813 62.300 0.099 0.000 0.912 141 V CB 0.181 32.070 31.823 0.110 0.000 1.044 141 V HN 0.606 nan 8.190 nan 0.000 0.464 142 N N 2.594 121.322 118.700 0.047 0.000 2.829 142 N HA -0.150 4.590 4.740 0.000 0.000 0.250 142 N C -0.212 175.084 175.510 -0.357 0.000 1.090 142 N CA 1.664 54.620 53.050 -0.157 0.000 0.781 142 N CB -1.383 36.750 38.487 -0.590 0.000 1.124 142 N HN 1.601 nan 8.380 nan 0.000 0.559 143 S N -1.434 113.814 115.700 -0.752 0.000 2.622 143 S HA 0.354 4.824 4.470 0.000 0.000 0.275 143 S C 0.115 173.787 174.600 -1.548 0.000 1.112 143 S CA -0.785 56.859 58.200 -0.926 0.000 0.837 143 S CB 0.460 63.434 63.200 -0.376 0.000 1.082 143 S HN -0.084 nan 8.310 nan 0.000 0.456 144 I N 1.327 121.212 120.570 -1.141 0.000 3.291 144 I HA 0.190 4.360 4.170 0.000 0.000 0.279 144 I C 0.902 176.663 176.117 -0.593 0.000 1.294 144 I CA 0.813 61.582 61.300 -0.885 0.000 1.428 144 I CB -0.870 36.621 38.000 -0.848 0.000 1.070 144 I HN 0.677 nan 8.210 nan 0.000 0.478 145 K N 1.274 121.412 120.400 -0.436 0.000 2.276 145 K HA 0.169 4.489 4.320 0.000 0.000 0.285 145 K C 0.092 176.644 176.600 -0.079 0.000 1.062 145 K CA -0.197 56.008 56.287 -0.136 0.000 0.918 145 K CB 0.796 33.275 32.500 -0.035 0.000 1.055 145 K HN -0.030 nan 8.250 nan 0.000 0.477 146 S N 4.159 119.875 115.700 0.028 0.000 2.562 146 S HA 0.049 4.519 4.470 0.000 0.000 0.281 146 S C 1.429 176.049 174.600 0.033 0.000 1.333 146 S CA -0.565 57.660 58.200 0.042 0.000 1.052 146 S CB 0.389 63.659 63.200 0.116 0.000 0.884 146 S HN 0.708 nan 8.310 nan 0.000 0.506 147 I N -0.389 120.197 120.570 0.027 0.000 3.428 147 I HA 0.280 4.450 4.170 0.000 0.000 0.286 147 I C 0.516 176.651 176.117 0.029 0.000 1.287 147 I CA 0.338 61.653 61.300 0.026 0.000 1.396 147 I CB -0.288 37.728 38.000 0.027 0.000 1.062 147 I HN 0.555 nan 8.210 nan 0.000 0.471 148 N N 0.151 118.874 118.700 0.038 0.000 3.049 148 N HA 0.284 5.024 4.740 0.000 0.000 0.244 148 N C -1.018 174.524 175.510 0.054 0.000 1.203 148 N CA -0.125 52.947 53.050 0.037 0.000 0.945 148 N CB 1.633 40.139 38.487 0.032 0.000 1.616 148 N HN 0.239 nan 8.380 nan 0.000 0.505 149 T N -0.621 113.966 114.554 0.055 0.000 2.812 149 T HA 0.663 5.013 4.350 0.000 0.000 0.294 149 T C -1.396 173.358 174.700 0.090 0.000 1.159 149 T CA -0.671 61.485 62.100 0.092 0.000 1.008 149 T CB 2.197 71.106 68.868 0.067 0.000 1.289 149 T HN 0.387 nan 8.240 nan 0.000 0.514 150 K N 0.514 121.002 120.400 0.147 0.000 2.581 150 K HA 0.595 4.915 4.320 0.000 0.000 0.249 150 K C -0.755 175.994 176.600 0.249 0.000 0.966 150 K CA -0.326 56.051 56.287 0.151 0.000 0.811 150 K CB 2.091 34.664 32.500 0.122 0.000 1.223 150 K HN 0.743 nan 8.250 nan 0.000 0.438 151 S N 2.847 118.677 115.700 0.218 0.000 2.560 151 S HA 0.316 4.786 4.470 0.000 0.000 0.284 151 S C -1.013 173.817 174.600 0.383 0.000 1.327 151 S CA -0.099 58.266 58.200 0.274 0.000 1.055 151 S CB 0.034 63.328 63.200 0.158 0.000 0.868 151 S HN 0.556 nan 8.310 nan 0.000 0.506 152 W N 3.577 124.985 121.300 0.180 0.000 3.097 152 W HA 0.431 5.091 4.660 0.000 0.000 0.335 152 W C -1.516 175.114 176.519 0.185 0.000 1.114 152 W CA -0.805 56.659 57.345 0.198 0.000 1.231 152 W CB 0.798 30.411 29.460 0.255 0.000 1.388 152 W HN 0.416 nan 8.180 nan 0.000 0.485 153 K N 7.077 127.384 120.400 -0.155 0.000 2.219 153 K HA 0.169 4.489 4.320 0.000 0.000 0.280 153 K C 0.047 176.284 176.600 -0.606 0.000 1.104 153 K CA -0.675 55.407 56.287 -0.341 0.000 0.925 153 K CB 0.676 33.096 32.500 -0.133 0.000 1.261 153 K HN 0.504 nan 8.250 nan 0.000 0.445 154 L N 3.283 123.936 121.223 -0.949 0.000 2.499 154 L HA -0.032 4.308 4.340 0.000 0.000 0.273 154 L C -0.250 176.369 176.870 -0.417 0.000 1.195 154 L CA 0.914 55.301 54.840 -0.755 0.000 0.882 154 L CB 0.477 42.115 42.059 -0.701 0.000 1.133 154 L HN 0.676 nan 8.230 nan 0.000 0.483 155 Q N 4.110 123.666 119.800 -0.407 0.000 2.509 155 Q HA 0.153 4.493 4.340 0.000 0.000 0.236 155 Q C -0.378 175.455 176.000 -0.279 0.000 1.073 155 Q CA -0.543 54.946 55.803 -0.524 0.000 0.867 155 Q CB 0.575 28.667 28.738 -1.077 0.000 1.181 155 Q HN 0.577 nan 8.270 nan 0.000 0.526 156 N N 1.205 119.781 118.700 -0.206 0.000 2.223 156 N HA -0.086 4.654 4.740 0.000 0.000 0.271 156 N C 0.989 176.435 175.510 -0.108 0.000 1.315 156 N CA 1.980 54.953 53.050 -0.128 0.000 0.835 156 N CB 0.284 38.697 38.487 -0.123 0.000 1.066 156 N HN 0.833 nan 8.380 nan 0.000 0.486 157 G N 1.455 110.210 108.800 -0.075 0.000 2.212 157 G HA2 -0.303 3.658 3.960 0.000 0.000 0.266 157 G HA3 -0.303 3.658 3.960 0.000 0.000 0.266 157 G C 0.063 174.928 174.900 -0.060 0.000 0.978 157 G CA 0.673 45.736 45.100 -0.062 0.000 0.632 157 G HN 0.606 nan 8.290 nan 0.000 0.537 158 K N 1.537 121.898 120.400 -0.065 0.000 2.098 158 K HA 0.554 4.874 4.320 0.000 0.000 0.258 158 K C 0.444 177.086 176.600 0.069 0.000 0.973 158 K CA -0.528 55.752 56.287 -0.013 0.000 0.898 158 K CB 0.800 33.244 32.500 -0.094 0.000 1.057 158 K HN 0.568 nan 8.250 nan 0.000 0.447 159 E N 1.095 121.334 120.200 0.065 0.000 2.146 159 E HA 0.555 4.905 4.350 0.000 0.000 0.282 159 E C -0.886 175.701 176.600 -0.021 0.000 0.989 159 E CA -0.978 55.404 56.400 -0.030 0.000 0.799 159 E CB 1.402 31.083 29.700 -0.032 0.000 1.088 159 E HN 0.454 nan 8.360 nan 0.000 0.397 160 A N 4.436 127.087 122.820 -0.281 0.000 2.312 160 A HA 0.339 4.660 4.320 0.000 0.000 0.326 160 A C -0.356 177.168 177.584 -0.101 0.000 1.172 160 A CA -0.923 50.880 52.037 -0.391 0.000 0.821 160 A CB 0.596 19.109 19.000 -0.811 0.000 1.166 160 A HN 0.651 nan 8.150 nan 0.000 0.493 161 N N 1.169 119.796 118.700 -0.121 0.000 2.422 161 N HA 0.431 5.171 4.740 0.000 0.000 0.266 161 N C -0.927 174.447 175.510 -0.227 0.000 1.007 161 N CA -0.091 52.886 53.050 -0.123 0.000 0.941 161 N CB 1.822 40.255 38.487 -0.090 0.000 1.115 161 N HN 0.336 nan 8.380 nan 0.000 0.492 162 V N 2.064 121.713 119.914 -0.441 0.000 2.630 162 V HA 0.510 4.630 4.120 0.000 0.000 0.305 162 V C 0.071 175.816 176.094 -0.582 0.000 1.046 162 V CA -0.716 61.225 62.300 -0.598 0.000 0.934 162 V CB 2.177 33.329 31.823 -1.119 0.000 1.003 162 V HN 0.281 nan 8.190 nan 0.000 0.451 163 V N 5.529 125.231 119.914 -0.354 0.000 2.524 163 V HA 0.524 4.644 4.120 0.000 0.000 0.297 163 V C -0.644 175.356 176.094 -0.158 0.000 1.035 163 V CA -0.246 61.906 62.300 -0.248 0.000 0.867 163 V CB 1.644 33.375 31.823 -0.153 0.000 1.004 163 V HN 0.690 nan 8.190 nan 0.000 0.426 164 I N 3.896 124.389 120.570 -0.128 0.000 2.433 164 I HA 0.896 5.066 4.170 0.000 0.000 0.292 164 I C 0.191 176.302 176.117 -0.009 0.000 1.001 164 I CA -0.429 60.854 61.300 -0.027 0.000 1.119 164 I CB 2.064 40.088 38.000 0.040 0.000 1.289 164 I HN 0.701 nan 8.210 nan 0.000 0.438 165 A N 5.417 128.214 122.820 -0.038 0.000 2.515 165 A HA 0.868 5.188 4.320 0.000 0.000 0.296 165 A C -1.753 175.707 177.584 -0.206 0.000 1.094 165 A CA -0.442 51.523 52.037 -0.120 0.000 0.718 165 A CB 1.744 20.685 19.000 -0.099 0.000 1.307 165 A HN 0.552 nan 8.150 nan 0.000 0.408 166 F N 1.677 121.236 119.950 -0.651 0.000 2.574 166 F HA 0.534 5.061 4.527 0.000 0.000 0.313 166 F C -0.797 174.765 175.800 -0.397 0.000 1.130 166 F CA -0.755 56.856 58.000 -0.647 0.000 0.936 166 F CB 1.923 40.196 39.000 -1.211 0.000 1.219 166 F HN 0.519 nan 8.300 nan 0.000 0.445 167 N N 3.705 121.828 118.700 -0.962 0.000 2.546 167 N HA 0.243 4.983 4.740 0.000 0.000 0.238 167 N C 0.985 175.951 175.510 -0.907 0.000 0.984 167 N CA 0.402 53.043 53.050 -0.683 0.000 0.935 167 N CB 1.654 39.887 38.487 -0.425 0.000 1.122 167 N HN 0.930 nan 8.380 nan 0.000 0.510 168 G N 2.761 111.227 108.800 -0.558 0.000 2.469 168 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 168 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 168 G C 1.251 176.023 174.900 -0.214 0.000 1.136 168 G CA 1.225 46.156 45.100 -0.281 0.000 0.759 168 G HN 0.662 nan 8.290 nan 0.000 0.562 169 A N 0.672 123.374 122.820 -0.198 0.000 1.832 169 A HA 0.010 4.330 4.320 0.000 0.000 0.214 169 A C 2.632 180.125 177.584 -0.151 0.000 1.200 169 A CA 2.777 54.734 52.037 -0.133 0.000 0.610 169 A CB -1.112 17.826 19.000 -0.105 0.000 0.842 169 A HN 0.578 nan 8.150 nan 0.000 0.444 170 T N -3.494 110.945 114.554 -0.193 0.000 3.113 170 T HA 0.024 4.375 4.350 0.000 0.000 0.256 170 T C 0.704 175.286 174.700 -0.197 0.000 1.131 170 T CA 0.677 62.679 62.100 -0.165 0.000 1.074 170 T CB -0.461 68.319 68.868 -0.147 0.000 0.944 170 T HN 0.515 nan 8.240 nan 0.000 0.516 171 N N 0.319 118.811 118.700 -0.346 0.000 2.708 171 N HA -0.145 4.595 4.740 0.000 0.000 0.251 171 N C -0.161 175.226 175.510 -0.205 0.000 1.123 171 N CA 0.757 53.586 53.050 -0.368 0.000 0.739 171 N CB -1.597 36.871 38.487 -0.032 0.000 1.113 171 N HN 0.544 nan 8.380 nan 0.000 0.561 172 V N 1.496 121.248 119.914 -0.271 0.000 2.385 172 V HA 0.337 4.458 4.120 0.000 0.000 0.269 172 V C 0.552 176.612 176.094 -0.056 0.000 1.043 172 V CA -0.530 61.710 62.300 -0.100 0.000 0.906 172 V CB 1.069 32.839 31.823 -0.089 0.000 0.995 172 V HN 0.155 nan 8.190 nan 0.000 0.467 173 L N 6.278 127.577 121.223 0.127 0.000 2.397 173 L HA 0.463 4.803 4.340 0.000 0.000 0.271 173 L C 0.233 177.136 176.870 0.055 0.000 1.148 173 L CA 0.163 55.110 54.840 0.177 0.000 0.825 173 L CB 1.516 43.694 42.059 0.199 0.000 1.117 173 L HN 0.704 nan 8.230 nan 0.000 0.456 174 T N 3.417 117.986 114.554 0.024 0.000 2.881 174 T HA 0.435 4.785 4.350 0.000 0.000 0.290 174 T C -1.167 173.534 174.700 0.001 0.000 1.000 174 T CA -0.313 61.785 62.100 -0.002 0.000 0.978 174 T CB 1.944 70.793 68.868 -0.033 0.000 0.997 174 T HN 0.357 nan 8.240 nan 0.000 0.443 175 V N 3.063 122.976 119.914 -0.001 0.000 2.638 175 V HA 0.876 4.996 4.120 0.000 0.000 0.306 175 V C -1.148 174.940 176.094 -0.011 0.000 1.052 175 V CA -0.194 62.104 62.300 -0.003 0.000 0.885 175 V CB 2.084 33.905 31.823 -0.003 0.000 0.999 175 V HN 0.857 nan 8.190 nan 0.000 0.424 176 S N 6.784 122.465 115.700 -0.032 0.000 2.571 176 S HA 0.686 5.156 4.470 0.000 0.000 0.284 176 S C -0.983 173.577 174.600 -0.066 0.000 1.128 176 S CA -0.445 57.734 58.200 -0.034 0.000 0.970 176 S CB 1.585 64.760 63.200 -0.042 0.000 1.039 176 S HN 0.992 nan 8.310 nan 0.000 0.485 177 L N 2.937 124.135 121.223 -0.043 0.000 2.346 177 L HA 0.863 5.203 4.340 0.000 0.000 0.274 177 L C -1.138 175.688 176.870 -0.075 0.000 1.007 177 L CA 0.045 54.828 54.840 -0.095 0.000 0.818 177 L CB 2.024 44.027 42.059 -0.095 0.000 1.284 177 L HN 0.667 nan 8.230 nan 0.000 0.424 178 T N 2.441 116.918 114.554 -0.128 0.000 3.071 178 T HA 0.349 4.699 4.350 0.000 0.000 0.311 178 T C -1.404 173.243 174.700 -0.088 0.000 1.042 178 T CA -0.264 61.804 62.100 -0.054 0.000 1.028 178 T CB 0.869 69.724 68.868 -0.022 0.000 1.068 178 T HN 0.271 nan 8.240 nan 0.000 0.451 179 Y N 3.060 123.401 120.300 0.068 0.000 2.595 179 Y HA 0.386 4.936 4.550 0.000 0.000 0.336 179 Y C -2.188 173.725 175.900 0.022 0.000 0.996 179 Y CA -2.375 55.752 58.100 0.044 0.000 1.260 179 Y CB 0.505 38.998 38.460 0.056 0.000 1.108 179 Y HN 0.392 nan 8.280 nan 0.000 0.509 180 P HA 0.154 nan 4.420 nan 0.000 0.271 180 P C -0.582 176.768 177.300 0.082 0.000 1.233 180 P CA 0.332 63.485 63.100 0.088 0.000 0.764 180 P CB 0.543 32.276 31.700 0.054 0.000 0.825 181 N N 0.000 118.735 118.700 0.058 0.000 1.763 181 N HA 0.000 4.740 4.740 0.000 0.000 0.220 181 N CA 0.000 53.069 53.050 0.031 0.000 0.885 181 N CB 0.000 38.498 38.487 0.019 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667