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 1les_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FSPDQQNLIF QGDGYTTKGK LTLTKAVKST VGRALYSTPI DATA SEQUENCE HIWDRDTGNV ANFVTSFTFV IDAPSSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKEYD KTSQTVAVEF DTFYNAAWDP SNKERHIGID VNSIKSVNTK DATA SEQUENCE SWNLQNGERA NVVIAFNAAT NVLTVTLTYP 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 0.000 174.719 174.700 0.032 0.000 1.109 1 T CA 0.000 62.113 62.100 0.021 0.000 1.349 1 T CB 0.000 68.881 68.868 0.022 0.000 0.612 2 E N 1.625 121.846 120.200 0.036 0.000 2.275 2 E HA 0.629 4.982 4.350 0.005 0.000 0.270 2 E C -0.779 175.854 176.600 0.056 0.000 0.882 2 E CA -0.954 55.480 56.400 0.056 0.000 0.758 2 E CB 2.329 32.081 29.700 0.086 0.000 1.195 2 E HN 0.736 nan 8.360 nan 0.000 0.419 3 T N -0.552 114.035 114.554 0.056 0.000 2.893 3 T HA 0.659 5.012 4.350 0.005 0.000 0.291 3 T C -0.329 174.410 174.700 0.065 0.000 1.028 3 T CA -0.615 61.519 62.100 0.056 0.000 0.995 3 T CB 1.910 70.804 68.868 0.043 0.000 1.051 3 T HN 0.195 nan 8.240 nan 0.000 0.470 4 T N 1.751 116.345 114.554 0.067 0.000 2.893 4 T HA 0.769 5.122 4.350 0.005 0.000 0.293 4 T C -0.969 173.759 174.700 0.046 0.000 1.027 4 T CA -0.801 61.350 62.100 0.085 0.000 0.988 4 T CB 1.610 70.546 68.868 0.113 0.000 1.043 4 T HN 1.023 nan 8.240 nan 0.000 0.461 5 S N 2.486 118.223 115.700 0.063 0.000 2.543 5 S HA 0.839 5.312 4.470 0.005 0.000 0.273 5 S C -1.741 172.906 174.600 0.077 0.000 1.152 5 S CA -0.862 57.328 58.200 -0.017 0.000 0.910 5 S CB 0.794 63.988 63.200 -0.010 0.000 1.105 5 S HN 0.783 nan 8.310 nan 0.000 0.465 6 F N 0.589 120.492 119.950 -0.077 0.000 2.686 6 F HA 0.893 5.420 4.527 -0.000 0.000 0.311 6 F C -0.883 174.871 175.800 -0.076 0.000 1.128 6 F CA -0.668 57.288 58.000 -0.073 0.000 0.946 6 F CB 1.336 40.267 39.000 -0.115 0.000 1.336 6 F HN 0.639 nan 8.300 nan 0.000 0.457 7 S N 1.877 117.754 115.700 0.296 0.000 2.592 7 S HA 0.778 5.251 4.470 0.005 0.000 0.275 7 S C -1.795 172.883 174.600 0.130 0.000 1.169 7 S CA -0.516 57.771 58.200 0.145 0.000 0.958 7 S CB 0.809 64.033 63.200 0.040 0.000 1.095 7 S HN 0.752 nan 8.310 nan 0.000 0.471 8 I N 4.432 125.039 120.570 0.061 0.000 2.468 8 I HA 0.299 4.473 4.170 0.005 0.000 0.285 8 I C 0.947 176.954 176.117 -0.182 0.000 1.039 8 I CA -0.651 60.556 61.300 -0.154 0.000 1.074 8 I CB 2.313 40.060 38.000 -0.422 0.000 1.228 8 I HN 0.815 nan 8.210 nan 0.000 0.436 9 T N 0.920 115.400 114.554 -0.123 0.000 3.069 9 T HA 0.241 4.594 4.350 0.005 0.000 0.252 9 T C 0.290 174.977 174.700 -0.022 0.000 1.053 9 T CA -0.115 61.961 62.100 -0.039 0.000 0.964 9 T CB 0.071 68.938 68.868 -0.000 0.000 1.005 9 T HN 0.471 nan 8.240 nan 0.000 0.532 10 K N 0.465 120.795 120.400 -0.117 0.000 2.606 10 K HA 0.472 4.795 4.320 0.005 0.000 0.259 10 K C -1.857 174.694 176.600 -0.083 0.000 1.001 10 K CA -0.633 55.654 56.287 0.000 0.000 0.881 10 K CB 0.642 33.155 32.500 0.021 0.000 1.288 10 K HN 0.031 nan 8.250 nan 0.000 0.452 11 F N 1.825 121.815 119.950 0.066 0.000 2.399 11 F HA 0.378 4.922 4.527 0.029 0.000 0.342 11 F C 0.831 176.668 175.800 0.063 0.000 1.106 11 F CA 0.023 58.069 58.000 0.075 0.000 1.196 11 F CB 1.530 40.584 39.000 0.089 0.000 1.163 11 F HN 0.346 nan 8.300 nan 0.000 0.547 12 S N 3.564 119.387 115.700 0.204 0.000 2.632 12 S HA 0.242 4.715 4.470 0.005 0.000 0.271 12 S C -1.750 172.940 174.600 0.151 0.000 1.260 12 S CA -1.011 57.271 58.200 0.137 0.000 1.010 12 S CB 1.394 64.649 63.200 0.092 0.000 0.965 12 S HN 0.379 nan 8.310 nan 0.000 0.534 13 P HA -0.007 nan 4.420 nan 0.000 0.220 13 P C -0.127 177.215 177.300 0.070 0.000 1.148 13 P CA 1.096 64.240 63.100 0.074 0.000 0.803 13 P CB 0.126 31.858 31.700 0.053 0.000 0.782 14 D N -0.409 120.044 120.400 0.089 0.000 2.412 14 D HA 0.076 4.719 4.640 0.005 0.000 0.276 14 D C -0.542 175.839 176.300 0.136 0.000 1.196 14 D CA -0.366 53.693 54.000 0.099 0.000 0.905 14 D CB -0.134 40.703 40.800 0.062 0.000 1.081 14 D HN -0.212 nan 8.370 nan 0.000 0.502 15 Q N 2.563 122.504 119.800 0.235 0.000 2.472 15 Q HA 0.130 4.473 4.340 0.005 0.000 0.227 15 Q C 0.828 176.924 176.000 0.159 0.000 1.156 15 Q CA -0.006 55.927 55.803 0.217 0.000 0.924 15 Q CB 1.372 30.314 28.738 0.340 0.000 1.354 15 Q HN 0.591 nan 8.270 nan 0.000 0.525 16 Q N 0.867 120.704 119.800 0.062 0.000 2.291 16 Q HA -0.120 4.224 4.340 0.005 0.000 0.205 16 Q C 0.731 176.677 176.000 -0.090 0.000 0.970 16 Q CA 0.934 56.740 55.803 0.004 0.000 0.876 16 Q CB 0.254 28.987 28.738 -0.008 0.000 0.935 16 Q HN 0.527 nan 8.270 nan 0.000 0.455 17 N N -0.016 118.602 118.700 -0.137 0.000 2.370 17 N HA 0.040 4.783 4.740 0.005 0.000 0.198 17 N C -0.419 174.854 175.510 -0.395 0.000 1.156 17 N CA 0.204 53.070 53.050 -0.306 0.000 0.839 17 N CB 0.152 38.432 38.487 -0.345 0.000 0.989 17 N HN 0.024 nan 8.380 nan 0.000 0.468 18 L N 0.461 121.510 121.223 -0.290 0.000 2.354 18 L HA 0.554 4.897 4.340 0.005 0.000 0.269 18 L C -0.529 176.029 176.870 -0.521 0.000 1.005 18 L CA -0.854 53.726 54.840 -0.433 0.000 0.819 18 L CB 2.187 43.924 42.059 -0.537 0.000 1.311 18 L HN 0.002 nan 8.230 nan 0.000 0.423 19 I N 2.881 123.150 120.570 -0.500 0.000 2.339 19 I HA 0.327 4.501 4.170 0.005 0.000 0.290 19 I C -0.976 174.884 176.117 -0.429 0.000 0.994 19 I CA -0.365 60.731 61.300 -0.339 0.000 1.191 19 I CB 0.910 38.792 38.000 -0.196 0.000 1.343 19 I HN 0.310 nan 8.210 nan 0.000 0.458 20 F N 4.814 124.765 119.950 0.001 0.000 2.404 20 F HA 0.481 5.007 4.527 -0.002 0.000 0.339 20 F C 0.414 176.223 175.800 0.016 0.000 1.105 20 F CA -0.370 57.641 58.000 0.018 0.000 1.087 20 F CB 1.097 40.120 39.000 0.038 0.000 1.143 20 F HN 0.373 nan 8.300 nan 0.000 0.491 21 Q N 1.100 121.012 119.800 0.187 0.000 2.413 21 Q HA 0.617 4.960 4.340 0.005 0.000 0.276 21 Q C 0.467 176.532 176.000 0.108 0.000 1.099 21 Q CA -0.647 55.222 55.803 0.109 0.000 0.814 21 Q CB 2.505 31.275 28.738 0.053 0.000 1.379 21 Q HN 0.883 nan 8.270 nan 0.000 0.436 22 G N 1.869 110.711 108.800 0.069 0.000 2.611 22 G HA2 -0.333 3.631 3.960 0.005 0.000 0.301 22 G HA3 -0.333 3.631 3.960 0.005 0.000 0.301 22 G C -0.091 174.857 174.900 0.080 0.000 1.233 22 G CA 0.562 45.697 45.100 0.058 0.000 0.993 22 G HN 0.730 nan 8.290 nan 0.000 0.553 23 D N 2.069 122.524 120.400 0.092 0.000 2.325 23 D HA 0.383 5.026 4.640 0.005 0.000 0.225 23 D C 1.380 177.805 176.300 0.208 0.000 1.096 23 D CA 0.915 54.985 54.000 0.117 0.000 0.844 23 D CB -0.354 40.513 40.800 0.112 0.000 0.925 23 D HN 0.728 nan 8.370 nan 0.000 0.513 24 G N 0.663 109.589 108.800 0.210 0.000 2.441 24 G HA2 0.365 4.329 3.960 0.005 0.000 0.243 24 G HA3 0.365 4.329 3.960 0.005 0.000 0.243 24 G C -0.496 174.525 174.900 0.201 0.000 1.281 24 G CA -0.009 45.240 45.100 0.247 0.000 0.854 24 G HN 0.182 nan 8.290 nan 0.000 0.560 25 Y N -1.315 118.895 120.300 -0.149 0.000 2.702 25 Y HA 0.660 5.213 4.550 0.005 0.000 0.336 25 Y C -0.364 175.352 175.900 -0.307 0.000 1.203 25 Y CA -1.180 56.627 58.100 -0.488 0.000 1.072 25 Y CB 0.546 38.805 38.460 -0.334 0.000 1.327 25 Y HN 0.781 nan 8.280 nan 0.000 0.456 26 T N -0.205 114.121 114.554 -0.380 0.000 2.895 26 T HA 0.725 5.078 4.350 0.005 0.000 0.283 26 T C -0.632 174.002 174.700 -0.109 0.000 1.014 26 T CA -0.390 61.567 62.100 -0.238 0.000 1.037 26 T CB 1.698 70.579 68.868 0.022 0.000 1.006 26 T HN 1.123 nan 8.240 nan 0.000 0.468 27 T N 0.958 115.443 114.554 -0.115 0.000 3.159 27 T HA 0.427 4.780 4.350 0.005 0.000 0.343 27 T C -0.643 174.066 174.700 0.015 0.000 1.364 27 T CA -0.583 61.525 62.100 0.013 0.000 1.102 27 T CB 0.816 69.748 68.868 0.105 0.000 1.263 27 T HN 0.794 nan 8.240 nan 0.000 0.477 28 K N 2.466 122.895 120.400 0.049 0.000 3.088 28 K HA -0.174 4.149 4.320 0.005 0.000 0.273 28 K C 0.928 177.567 176.600 0.065 0.000 1.111 28 K CA 2.052 58.368 56.287 0.048 0.000 0.803 28 K CB -1.550 30.971 32.500 0.035 0.000 1.226 28 K HN 1.710 nan 8.250 nan 0.000 0.485 29 G N -1.433 107.425 108.800 0.095 0.000 2.176 29 G HA2 -0.357 3.606 3.960 0.005 0.000 0.253 29 G HA3 -0.357 3.606 3.960 0.005 0.000 0.253 29 G C -0.123 174.913 174.900 0.227 0.000 0.979 29 G CA 0.654 45.846 45.100 0.153 0.000 0.641 29 G HN 0.414 nan 8.290 nan 0.000 0.530 30 K N -0.858 119.606 120.400 0.107 0.000 2.352 30 K HA 0.825 5.148 4.320 0.005 0.000 0.240 30 K C -0.782 175.652 176.600 -0.276 0.000 1.017 30 K CA -1.222 55.062 56.287 -0.004 0.000 0.851 30 K CB 2.161 34.626 32.500 -0.059 0.000 1.261 30 K HN 0.257 nan 8.250 nan 0.000 0.451 31 L N 0.807 121.687 121.223 -0.572 0.000 2.280 31 L HA 0.374 4.717 4.340 0.005 0.000 0.287 31 L C -1.097 175.558 176.870 -0.358 0.000 1.023 31 L CA 0.323 54.797 54.840 -0.610 0.000 0.819 31 L CB 1.317 42.786 42.059 -0.983 0.000 1.212 31 L HN 0.581 nan 8.230 nan 0.000 0.420 32 T N 6.835 121.138 114.554 -0.417 0.000 2.738 32 T HA 0.345 4.698 4.350 0.005 0.000 0.298 32 T C 1.441 176.036 174.700 -0.175 0.000 0.962 32 T CA -0.226 61.666 62.100 -0.346 0.000 0.972 32 T CB 0.662 69.151 68.868 -0.631 0.000 0.928 32 T HN 0.600 nan 8.240 nan 0.000 0.474 33 L N 2.602 123.814 121.223 -0.018 0.000 2.127 33 L HA 0.160 4.503 4.340 0.005 0.000 0.203 33 L C 1.506 178.437 176.870 0.102 0.000 1.080 33 L CA 0.523 55.410 54.840 0.078 0.000 0.768 33 L CB -0.045 42.105 42.059 0.151 0.000 0.924 33 L HN 0.652 nan 8.230 nan 0.000 0.444 34 T N -3.158 111.453 114.554 0.095 0.000 2.894 34 T HA 0.413 4.767 4.350 0.005 0.000 0.309 34 T C -0.670 174.085 174.700 0.092 0.000 1.208 34 T CA -0.985 61.178 62.100 0.105 0.000 1.016 34 T CB 2.626 71.555 68.868 0.101 0.000 1.192 34 T HN -0.113 nan 8.240 nan 0.000 0.491 35 K N 0.574 121.034 120.400 0.101 0.000 2.148 35 K HA 0.709 5.032 4.320 0.005 0.000 0.239 35 K C 0.219 176.854 176.600 0.060 0.000 1.018 35 K CA -0.914 55.423 56.287 0.084 0.000 0.923 35 K CB 0.907 33.463 32.500 0.093 0.000 1.117 35 K HN 0.797 nan 8.250 nan 0.000 0.477 36 A N 1.635 124.481 122.820 0.043 0.000 2.915 36 A HA 0.322 4.646 4.320 0.005 0.000 0.292 36 A C -0.355 177.244 177.584 0.024 0.000 1.632 36 A CA -0.361 51.694 52.037 0.030 0.000 1.337 36 A CB -1.082 17.929 19.000 0.017 0.000 1.111 36 A HN 0.404 nan 8.150 nan 0.000 0.569 37 V N -1.172 118.758 119.914 0.028 0.000 3.114 37 V HA 0.569 4.693 4.120 0.005 0.000 0.308 37 V C -0.373 175.731 176.094 0.017 0.000 1.168 37 V CA -1.443 60.869 62.300 0.020 0.000 1.015 37 V CB 1.459 33.296 31.823 0.023 0.000 1.050 37 V HN 0.542 nan 8.190 nan 0.000 0.433 38 K N 0.542 120.948 120.400 0.009 0.000 2.219 38 K HA 0.429 4.752 4.320 0.005 0.000 0.258 38 K C 0.495 177.099 176.600 0.007 0.000 1.008 38 K CA 0.349 56.638 56.287 0.003 0.000 0.928 38 K CB 0.769 33.269 32.500 -0.001 0.000 0.983 38 K HN 0.948 nan 8.250 nan 0.000 0.484 39 S N 0.656 116.358 115.700 0.003 0.000 3.292 39 S HA -0.171 4.302 4.470 0.005 0.000 0.360 39 S C -0.265 174.346 174.600 0.018 0.000 0.930 39 S CA 0.858 59.064 58.200 0.010 0.000 1.317 39 S CB -0.964 62.241 63.200 0.008 0.000 0.920 39 S HN 0.700 nan 8.310 nan 0.000 0.540 40 T N 0.110 114.681 114.554 0.028 0.000 2.864 40 T HA 0.742 5.095 4.350 0.005 0.000 0.299 40 T C -1.140 173.586 174.700 0.043 0.000 1.166 40 T CA -0.082 62.038 62.100 0.034 0.000 1.007 40 T CB 1.957 70.849 68.868 0.040 0.000 1.219 40 T HN 0.709 nan 8.240 nan 0.000 0.506 41 V N 1.402 121.342 119.914 0.043 0.000 2.808 41 V HA 0.953 5.076 4.120 0.005 0.000 0.308 41 V C -0.494 175.634 176.094 0.057 0.000 1.099 41 V CA 0.122 62.448 62.300 0.043 0.000 0.920 41 V CB 1.612 33.444 31.823 0.016 0.000 1.014 41 V HN 1.169 nan 8.190 nan 0.000 0.425 42 G N 5.967 114.810 108.800 0.072 0.000 2.662 42 G HA2 0.794 4.757 3.960 0.005 0.000 0.302 42 G HA3 0.794 4.757 3.960 0.005 0.000 0.302 42 G C -1.319 173.635 174.900 0.090 0.000 1.389 42 G CA -0.894 44.265 45.100 0.098 0.000 0.998 42 G HN 0.840 nan 8.290 nan 0.000 0.502 43 R N 0.260 120.821 120.500 0.102 0.000 2.740 43 R HA 0.791 5.134 4.340 0.005 0.000 0.273 43 R C -1.229 175.129 176.300 0.096 0.000 0.998 43 R CA -1.021 55.138 56.100 0.098 0.000 0.900 43 R CB 2.702 33.052 30.300 0.083 0.000 1.223 43 R HN 0.743 nan 8.270 nan 0.000 0.466 44 A N 2.525 125.366 122.820 0.035 0.000 2.402 44 A HA 0.609 4.932 4.320 0.005 0.000 0.291 44 A C -1.481 176.008 177.584 -0.158 0.000 1.051 44 A CA -0.624 51.348 52.037 -0.109 0.000 0.716 44 A CB 1.026 19.968 19.000 -0.097 0.000 1.223 44 A HN 0.354 nan 8.150 nan 0.000 0.425 45 L N 1.715 122.809 121.223 -0.215 0.000 2.334 45 L HA 0.468 4.812 4.340 0.005 0.000 0.273 45 L C -0.169 176.606 176.870 -0.158 0.000 1.013 45 L CA -0.596 54.120 54.840 -0.207 0.000 0.816 45 L CB 1.072 43.023 42.059 -0.180 0.000 1.278 45 L HN 0.688 nan 8.230 nan 0.000 0.431 46 Y N 0.555 120.707 120.300 -0.247 0.000 2.425 46 Y HA 0.089 4.636 4.550 -0.005 0.000 0.331 46 Y C 1.607 177.372 175.900 -0.226 0.000 1.157 46 Y CA 0.360 58.301 58.100 -0.265 0.000 1.372 46 Y CB 1.250 39.579 38.460 -0.218 0.000 1.253 46 Y HN 0.815 nan 8.280 nan 0.000 0.536 47 S N 1.038 116.355 115.700 -0.640 0.000 2.402 47 S HA -0.060 4.413 4.470 0.005 0.000 0.229 47 S C 0.534 174.928 174.600 -0.342 0.000 1.021 47 S CA 0.892 58.829 58.200 -0.439 0.000 0.974 47 S CB -0.904 62.052 63.200 -0.406 0.000 0.800 47 S HN 0.689 nan 8.310 nan 0.000 0.484 48 T N 3.717 118.012 114.554 -0.432 0.000 2.851 48 T HA 0.488 4.841 4.350 0.005 0.000 0.298 48 T C -2.668 172.027 174.700 -0.007 0.000 0.977 48 T CA -1.362 60.647 62.100 -0.152 0.000 1.126 48 T CB 0.759 69.607 68.868 -0.034 0.000 0.916 48 T HN 0.128 nan 8.240 nan 0.000 0.529 49 P HA 0.291 nan 4.420 nan 0.000 0.271 49 P C -0.519 176.785 177.300 0.007 0.000 1.216 49 P CA -0.508 62.571 63.100 -0.035 0.000 0.776 49 P CB 0.453 32.108 31.700 -0.075 0.000 0.881 50 I N 2.094 122.671 120.570 0.011 0.000 2.412 50 I HA 0.200 4.373 4.170 0.005 0.000 0.296 50 I C 0.488 176.638 176.117 0.055 0.000 0.987 50 I CA -0.408 60.918 61.300 0.043 0.000 1.180 50 I CB 0.982 38.987 38.000 0.009 0.000 1.340 50 I HN 0.467 nan 8.210 nan 0.000 0.455 51 H N 5.009 124.066 119.070 -0.022 0.000 2.846 51 H HA 0.213 4.772 4.556 0.004 0.000 0.278 51 H C 0.466 175.794 175.328 -0.001 0.000 1.117 51 H CA -0.281 55.743 56.048 -0.041 0.000 1.406 51 H CB 1.350 31.094 29.762 -0.030 0.000 1.445 51 H HN 0.547 nan 8.280 nan 0.000 0.469 52 I N 6.157 126.831 120.570 0.174 0.000 3.081 52 I HA 0.061 4.234 4.170 0.005 0.000 0.274 52 I C -0.386 175.895 176.117 0.274 0.000 1.178 52 I CA 0.149 61.553 61.300 0.174 0.000 1.460 52 I CB 0.358 38.447 38.000 0.149 0.000 1.137 52 I HN 0.543 nan 8.210 nan 0.000 0.443 53 W N -0.431 120.904 121.300 0.058 0.000 3.118 53 W HA 0.505 5.168 4.660 0.005 0.000 0.328 53 W C -1.797 174.708 176.519 -0.023 0.000 1.239 53 W CA -1.220 56.130 57.345 0.009 0.000 1.176 53 W CB 0.399 29.892 29.460 0.055 0.000 1.433 53 W HN -0.130 nan 8.180 nan 0.000 0.562 54 D N 1.585 122.052 120.400 0.112 0.000 2.481 54 D HA 0.284 4.927 4.640 0.005 0.000 0.246 54 D C 1.003 177.405 176.300 0.170 0.000 1.109 54 D CA -0.460 53.529 54.000 -0.018 0.000 0.845 54 D CB 1.922 42.664 40.800 -0.097 0.000 1.160 54 D HN 0.472 nan 8.370 nan 0.000 0.534 55 R N 2.677 123.190 120.500 0.020 0.000 2.127 55 R HA -0.119 4.224 4.340 0.005 0.000 0.238 55 R C 0.601 177.005 176.300 0.173 0.000 1.134 55 R CA 1.494 57.718 56.100 0.207 0.000 0.975 55 R CB 0.223 30.555 30.300 0.053 0.000 0.865 55 R HN 0.548 nan 8.270 nan 0.000 0.447 56 D N -0.852 119.609 120.400 0.101 0.000 2.091 56 D HA -0.113 4.530 4.640 0.005 0.000 0.199 56 D C 1.802 178.153 176.300 0.085 0.000 0.980 56 D CA 2.100 56.148 54.000 0.081 0.000 0.831 56 D CB -0.270 40.563 40.800 0.055 0.000 0.987 56 D HN 0.391 nan 8.370 nan 0.000 0.460 57 T N -2.823 111.781 114.554 0.083 0.000 3.067 57 T HA 0.271 4.624 4.350 0.005 0.000 0.257 57 T C 1.751 176.510 174.700 0.098 0.000 1.105 57 T CA 0.981 63.125 62.100 0.074 0.000 1.104 57 T CB 0.405 69.306 68.868 0.054 0.000 0.925 57 T HN 0.252 nan 8.240 nan 0.000 0.498 58 G N 1.617 110.511 108.800 0.158 0.000 2.184 58 G HA2 -0.291 3.672 3.960 0.005 0.000 0.264 58 G HA3 -0.291 3.672 3.960 0.005 0.000 0.264 58 G C -0.048 174.948 174.900 0.160 0.000 0.975 58 G CA 0.084 45.290 45.100 0.177 0.000 0.642 58 G HN 0.695 nan 8.290 nan 0.000 0.536 59 N N -0.505 118.279 118.700 0.140 0.000 2.479 59 N HA 0.430 5.173 4.740 0.005 0.000 0.257 59 N C -0.112 175.508 175.510 0.182 0.000 1.232 59 N CA 0.176 53.296 53.050 0.116 0.000 0.920 59 N CB 1.273 39.800 38.487 0.066 0.000 1.105 59 N HN 0.131 nan 8.380 nan 0.000 0.444 60 V N 0.885 120.905 119.914 0.176 0.000 2.769 60 V HA 0.597 4.720 4.120 0.005 0.000 0.312 60 V C 0.017 176.255 176.094 0.239 0.000 1.061 60 V CA -0.973 61.483 62.300 0.260 0.000 0.931 60 V CB 1.690 33.677 31.823 0.272 0.000 1.010 60 V HN 0.778 nan 8.190 nan 0.000 0.433 61 A N 3.096 126.086 122.820 0.284 0.000 2.351 61 A HA 0.537 4.861 4.320 0.005 0.000 0.257 61 A C 0.041 177.857 177.584 0.387 0.000 1.087 61 A CA -0.370 51.834 52.037 0.278 0.000 0.798 61 A CB 0.064 19.229 19.000 0.276 0.000 1.033 61 A HN 0.803 nan 8.150 nan 0.000 0.488 62 N N 0.365 119.222 118.700 0.262 0.000 2.456 62 N HA 0.687 5.431 4.740 0.005 0.000 0.288 62 N C -0.943 174.741 175.510 0.289 0.000 1.059 62 N CA 0.149 53.312 53.050 0.187 0.000 0.946 62 N CB 1.275 39.794 38.487 0.054 0.000 1.150 62 N HN 0.583 nan 8.380 nan 0.000 0.479 63 F N -0.958 119.093 119.950 0.169 0.000 2.662 63 F HA 0.753 5.283 4.527 0.005 0.000 0.312 63 F C -1.207 174.624 175.800 0.053 0.000 1.113 63 F CA -1.131 56.923 58.000 0.091 0.000 0.951 63 F CB 1.087 40.144 39.000 0.095 0.000 1.344 63 F HN 0.130 nan 8.300 nan 0.000 0.462 64 V N 0.872 120.952 119.914 0.276 0.000 2.851 64 V HA 0.748 4.871 4.120 0.005 0.000 0.307 64 V C -1.584 174.551 176.094 0.069 0.000 1.129 64 V CA 0.116 62.478 62.300 0.104 0.000 0.932 64 V CB 2.006 33.825 31.823 -0.006 0.000 1.024 64 V HN 1.278 nan 8.190 nan 0.000 0.426 65 T N 4.097 118.649 114.554 -0.003 0.000 2.893 65 T HA 0.807 5.160 4.350 0.005 0.000 0.293 65 T C -0.763 173.873 174.700 -0.107 0.000 1.027 65 T CA 0.241 62.278 62.100 -0.106 0.000 0.988 65 T CB 1.494 70.221 68.868 -0.236 0.000 1.043 65 T HN 1.530 nan 8.240 nan 0.000 0.461 66 S N 3.377 119.046 115.700 -0.051 0.000 2.549 66 S HA 0.927 5.400 4.470 0.005 0.000 0.280 66 S C -1.127 173.538 174.600 0.108 0.000 1.109 66 S CA -0.810 57.328 58.200 -0.103 0.000 0.905 66 S CB 1.302 64.437 63.200 -0.109 0.000 1.081 66 S HN 0.860 nan 8.310 nan 0.000 0.477 67 F N -1.706 118.247 119.950 0.005 0.000 2.713 67 F HA 0.799 5.328 4.527 0.003 0.000 0.311 67 F C -0.874 174.993 175.800 0.110 0.000 1.141 67 F CA -0.893 57.158 58.000 0.085 0.000 0.939 67 F CB 1.232 40.314 39.000 0.136 0.000 1.325 67 F HN 0.498 nan 8.300 nan 0.000 0.453 68 T N 2.642 117.443 114.554 0.411 0.000 2.807 68 T HA 0.708 5.061 4.350 0.005 0.000 0.279 68 T C -1.351 173.575 174.700 0.376 0.000 0.993 68 T CA -0.395 61.865 62.100 0.267 0.000 0.970 68 T CB 1.061 70.019 68.868 0.150 0.000 0.950 68 T HN 0.653 nan 8.240 nan 0.000 0.441 69 F N 1.951 121.904 119.950 0.005 0.000 2.643 69 F HA 0.879 5.408 4.527 0.003 0.000 0.314 69 F C -1.218 174.496 175.800 -0.143 0.000 1.096 69 F CA -1.660 56.258 58.000 -0.138 0.000 0.953 69 F CB 0.948 39.668 39.000 -0.466 0.000 1.345 69 F HN 0.404 nan 8.300 nan 0.000 0.468 70 V N 2.271 122.020 119.914 -0.276 0.000 2.760 70 V HA 0.716 4.839 4.120 0.005 0.000 0.309 70 V C -1.530 174.479 176.094 -0.142 0.000 1.077 70 V CA -0.848 61.275 62.300 -0.295 0.000 0.910 70 V CB 1.776 33.514 31.823 -0.140 0.000 1.008 70 V HN 0.893 nan 8.190 nan 0.000 0.424 71 I N 4.477 124.987 120.570 -0.101 0.000 2.339 71 I HA 0.492 4.666 4.170 0.005 0.000 0.290 71 I C -1.039 175.086 176.117 0.013 0.000 0.994 71 I CA -0.152 61.170 61.300 0.038 0.000 1.191 71 I CB 1.655 39.753 38.000 0.164 0.000 1.343 71 I HN 0.747 nan 8.210 nan 0.000 0.458 72 D N 6.228 126.637 120.400 0.015 0.000 2.464 72 D HA 0.556 5.200 4.640 0.005 0.000 0.243 72 D C -0.510 175.792 176.300 0.003 0.000 1.104 72 D CA -0.126 53.873 54.000 -0.002 0.000 0.883 72 D CB 1.202 41.997 40.800 -0.007 0.000 1.050 72 D HN 0.580 nan 8.370 nan 0.000 0.524 73 A N 4.091 126.905 122.820 -0.009 0.000 2.295 73 A HA 0.598 4.921 4.320 0.005 0.000 0.318 73 A C -1.546 176.003 177.584 -0.059 0.000 1.134 73 A CA -1.241 50.782 52.037 -0.024 0.000 0.827 73 A CB 0.834 19.821 19.000 -0.022 0.000 1.136 73 A HN 0.477 nan 8.150 nan 0.000 0.493 74 P HA -0.066 nan 4.420 nan 0.000 0.216 74 P C 0.355 177.558 177.300 -0.161 0.000 1.150 74 P CA 1.919 64.953 63.100 -0.110 0.000 0.837 74 P CB 0.132 31.754 31.700 -0.130 0.000 0.786 75 S N -4.761 110.799 115.700 -0.233 0.000 2.636 75 S HA 0.306 4.780 4.470 0.005 0.000 0.268 75 S C 0.472 174.953 174.600 -0.199 0.000 1.159 75 S CA -0.563 57.490 58.200 -0.245 0.000 0.815 75 S CB 0.719 63.613 63.200 -0.510 0.000 1.130 75 S HN -0.240 nan 8.310 nan 0.000 0.471 76 S N 0.199 115.853 115.700 -0.077 0.000 2.603 76 S HA 0.073 4.546 4.470 0.005 0.000 0.229 76 S C 0.936 175.569 174.600 0.055 0.000 0.972 76 S CA 1.049 59.239 58.200 -0.016 0.000 0.935 76 S CB -0.815 62.388 63.200 0.005 0.000 0.769 76 S HN 0.758 nan 8.310 nan 0.000 0.536 77 Y N -0.143 120.168 120.300 0.018 0.000 2.498 77 Y HA 0.475 5.029 4.550 0.006 0.000 0.259 77 Y C 0.295 176.236 175.900 0.069 0.000 1.086 77 Y CA -0.539 57.581 58.100 0.033 0.000 1.287 77 Y CB -0.209 38.264 38.460 0.022 0.000 1.146 77 Y HN 0.129 nan 8.280 nan 0.000 0.523 78 N N 1.785 120.311 118.700 -0.290 0.000 2.707 78 N HA 0.388 5.131 4.740 0.005 0.000 0.235 78 N C -1.934 173.552 175.510 -0.040 0.000 1.028 78 N CA -0.490 52.495 53.050 -0.108 0.000 0.906 78 N CB 0.972 39.318 38.487 -0.234 0.000 1.131 78 N HN 0.072 nan 8.380 nan 0.000 0.509 79 V N 1.066 121.033 119.914 0.088 0.000 2.655 79 V HA 0.956 5.079 4.120 0.005 0.000 0.301 79 V C -0.505 175.708 176.094 0.198 0.000 1.082 79 V CA -0.846 61.517 62.300 0.105 0.000 0.899 79 V CB 0.791 32.669 31.823 0.092 0.000 1.014 79 V HN 0.810 nan 8.190 nan 0.000 0.429 80 A N 2.591 125.491 122.820 0.135 0.000 2.583 80 A HA 0.707 5.031 4.320 0.005 0.000 0.292 80 A C -0.425 177.218 177.584 0.099 0.000 1.045 80 A CA -0.308 51.804 52.037 0.126 0.000 0.672 80 A CB 1.731 20.649 19.000 -0.135 0.000 1.283 80 A HN 0.645 nan 8.150 nan 0.000 0.419 81 D N -0.334 120.143 120.400 0.128 0.000 2.423 81 D HA 0.412 5.055 4.640 0.005 0.000 0.212 81 D C 0.834 177.296 176.300 0.270 0.000 1.060 81 D CA 1.690 55.794 54.000 0.173 0.000 0.872 81 D CB 1.332 42.204 40.800 0.120 0.000 1.012 81 D HN 1.351 nan 8.370 nan 0.000 0.503 82 G N 0.450 109.425 108.800 0.292 0.000 2.357 82 G HA2 0.193 4.156 3.960 0.005 0.000 0.289 82 G HA3 0.193 4.156 3.960 0.005 0.000 0.289 82 G C -2.015 173.147 174.900 0.437 0.000 1.302 82 G CA -0.759 44.577 45.100 0.394 0.000 0.936 82 G HN 0.081 nan 8.290 nan 0.000 0.513 83 F N 0.537 120.645 119.950 0.262 0.000 2.619 83 F HA 0.819 5.348 4.527 0.003 0.000 0.308 83 F C -0.130 175.811 175.800 0.235 0.000 1.097 83 F CA 0.358 58.466 58.000 0.180 0.000 0.953 83 F CB 2.403 41.469 39.000 0.110 0.000 1.287 83 F HN 1.207 nan 8.300 nan 0.000 0.446 84 T N 1.894 116.145 114.554 -0.506 0.000 2.896 84 T HA 0.596 4.950 4.350 0.005 0.000 0.297 84 T C -1.659 172.762 174.700 -0.464 0.000 1.108 84 T CA -0.614 61.313 62.100 -0.288 0.000 1.004 84 T CB 1.612 70.441 68.868 -0.065 0.000 1.159 84 T HN 0.709 nan 8.240 nan 0.000 0.499 85 F N 4.134 123.961 119.950 -0.206 0.000 2.427 85 F HA 0.741 5.270 4.527 0.003 0.000 0.346 85 F C -1.315 174.517 175.800 0.054 0.000 1.120 85 F CA -1.753 56.146 58.000 -0.169 0.000 1.033 85 F CB 0.823 39.840 39.000 0.030 0.000 1.126 85 F HN 0.744 nan 8.300 nan 0.000 0.462 86 F N 4.793 124.136 119.950 -1.012 0.000 2.629 86 F HA 0.826 5.358 4.527 0.008 0.000 0.316 86 F C -1.918 173.422 175.800 -0.767 0.000 1.081 86 F CA -1.930 55.657 58.000 -0.688 0.000 0.954 86 F CB 1.199 39.942 39.000 -0.429 0.000 1.337 86 F HN 0.253 nan 8.300 nan 0.000 0.474 87 I N 2.070 122.453 120.570 -0.310 0.000 2.439 87 I HA 0.758 4.932 4.170 0.005 0.000 0.285 87 I C -0.484 175.600 176.117 -0.054 0.000 1.021 87 I CA -0.603 60.529 61.300 -0.280 0.000 1.091 87 I CB 1.471 39.369 38.000 -0.169 0.000 1.242 87 I HN 1.042 nan 8.210 nan 0.000 0.439 88 A N 6.629 129.418 122.820 -0.051 0.000 2.552 88 A HA 0.938 5.261 4.320 0.005 0.000 0.288 88 A C -2.837 174.737 177.584 -0.017 0.000 1.193 88 A CA -1.437 50.614 52.037 0.023 0.000 0.713 88 A CB 0.835 19.913 19.000 0.130 0.000 1.305 88 A HN 0.413 nan 8.150 nan 0.000 0.424 89 P HA 0.239 nan 4.420 nan 0.000 0.269 89 P C 0.969 178.247 177.300 -0.037 0.000 1.217 89 P CA -0.320 62.767 63.100 -0.022 0.000 0.783 89 P CB 0.538 32.227 31.700 -0.019 0.000 0.898 90 V N 1.458 121.342 119.914 -0.050 0.000 2.392 90 V HA -0.206 3.917 4.120 0.005 0.000 0.249 90 V C 1.426 177.487 176.094 -0.055 0.000 1.059 90 V CA 2.345 64.608 62.300 -0.061 0.000 1.051 90 V CB -1.028 30.753 31.823 -0.070 0.000 0.658 90 V HN 0.707 nan 8.190 nan 0.000 0.455 91 D N -0.917 119.455 120.400 -0.046 0.000 2.325 91 D HA -0.031 4.612 4.640 0.005 0.000 0.234 91 D C 0.906 177.183 176.300 -0.038 0.000 1.122 91 D CA 0.118 54.092 54.000 -0.043 0.000 0.850 91 D CB -0.160 40.615 40.800 -0.041 0.000 0.921 91 D HN 0.359 nan 8.370 nan 0.000 0.513 92 T N 0.581 115.117 114.554 -0.029 0.000 2.908 92 T HA 0.115 4.468 4.350 0.005 0.000 0.301 92 T C -0.150 174.532 174.700 -0.030 0.000 1.019 92 T CA 0.262 62.348 62.100 -0.024 0.000 1.152 92 T CB 0.576 69.463 68.868 0.033 0.000 0.966 92 T HN -0.000 nan 8.240 nan 0.000 0.540 93 K N 4.636 125.001 120.400 -0.059 0.000 2.350 93 K HA 0.585 4.908 4.320 0.005 0.000 0.241 93 K C -2.634 173.904 176.600 -0.103 0.000 0.994 93 K CA -2.192 54.059 56.287 -0.061 0.000 0.839 93 K CB 1.465 33.933 32.500 -0.054 0.000 1.244 93 K HN 0.287 nan 8.250 nan 0.000 0.443 94 P HA 0.000 nan 4.420 nan 0.000 0.264 94 P C -0.643 176.571 177.300 -0.144 0.000 1.193 94 P CA -0.006 63.016 63.100 -0.130 0.000 0.763 94 P CB 0.670 32.324 31.700 -0.078 0.000 0.810 95 Q N 1.082 120.764 119.800 -0.197 0.000 2.582 95 Q HA 0.273 4.616 4.340 0.005 0.000 0.173 95 Q C 0.250 176.170 176.000 -0.133 0.000 1.068 95 Q CA -0.121 55.575 55.803 -0.178 0.000 0.917 95 Q CB -0.596 28.001 28.738 -0.234 0.000 2.945 95 Q HN 0.310 nan 8.270 nan 0.000 0.448 96 T N 1.006 115.473 114.554 -0.145 0.000 2.930 96 T HA 0.331 4.684 4.350 0.005 0.000 0.306 96 T C 0.477 175.190 174.700 0.022 0.000 1.045 96 T CA 0.163 62.199 62.100 -0.106 0.000 1.134 96 T CB 0.443 69.133 68.868 -0.297 0.000 0.961 96 T HN 0.547 nan 8.240 nan 0.000 0.545 97 G N 0.571 109.402 108.800 0.052 0.000 2.531 97 G HA2 0.581 4.544 3.960 0.005 0.000 0.253 97 G HA3 0.581 4.544 3.960 0.005 0.000 0.253 97 G C 0.803 175.805 174.900 0.169 0.000 1.439 97 G CA -0.100 45.051 45.100 0.086 0.000 1.056 97 G HN 1.154 nan 8.290 nan 0.000 0.555 98 G N -0.874 107.996 108.800 0.118 0.000 2.574 98 G HA2 0.047 4.010 3.960 0.005 0.000 0.286 98 G HA3 0.047 4.010 3.960 0.005 0.000 0.286 98 G C 1.426 176.421 174.900 0.158 0.000 1.212 98 G CA 0.903 46.071 45.100 0.113 0.000 0.979 98 G HN 1.800 nan 8.290 nan 0.000 0.557 99 G N -1.246 107.667 108.800 0.189 0.000 2.625 99 G HA2 0.162 4.125 3.960 0.005 0.000 0.214 99 G HA3 0.162 4.125 3.960 0.005 0.000 0.214 99 G C 1.252 176.261 174.900 0.182 0.000 1.132 99 G CA 1.495 46.749 45.100 0.255 0.000 0.782 99 G HN 0.609 nan 8.290 nan 0.000 0.538 100 Y N -0.278 120.141 120.300 0.199 0.000 2.529 100 Y HA 0.305 4.857 4.550 0.005 0.000 0.290 100 Y C 1.599 177.525 175.900 0.043 0.000 1.177 100 Y CA -0.280 57.858 58.100 0.062 0.000 1.305 100 Y CB 0.077 38.537 38.460 -0.001 0.000 1.047 100 Y HN 0.009 nan 8.280 nan 0.000 0.522 101 L N -0.554 120.771 121.223 0.170 0.000 4.367 101 L HA -0.369 3.975 4.340 0.005 0.000 0.424 101 L C 1.500 178.343 176.870 -0.044 0.000 1.152 101 L CA 0.710 55.597 54.840 0.080 0.000 0.974 101 L CB -2.031 40.082 42.059 0.090 0.000 2.012 101 L HN 0.504 nan 8.230 nan 0.000 0.922 102 G N -1.086 107.689 108.800 -0.041 0.000 2.189 102 G HA2 -0.341 3.623 3.960 0.005 0.000 0.267 102 G HA3 -0.341 3.623 3.960 0.005 0.000 0.267 102 G C 0.613 175.306 174.900 -0.344 0.000 0.975 102 G CA 0.874 45.884 45.100 -0.150 0.000 0.644 102 G HN 1.033 nan 8.290 nan 0.000 0.537 103 V N -4.690 114.960 119.914 -0.440 0.000 3.572 103 V HA 0.746 4.870 4.120 0.005 0.000 0.260 103 V C 0.847 176.355 176.094 -0.976 0.000 1.324 103 V CA 0.481 62.272 62.300 -0.849 0.000 1.068 103 V CB -0.209 30.899 31.823 -1.190 0.000 0.837 103 V HN 0.295 nan 8.190 nan 0.000 0.450 104 F N 0.750 120.616 119.950 -0.139 0.000 2.654 104 F HA 0.596 5.126 4.527 0.006 0.000 0.334 104 F C 0.696 176.401 175.800 -0.157 0.000 1.078 104 F CA -0.943 56.981 58.000 -0.126 0.000 0.986 104 F CB 1.617 40.556 39.000 -0.101 0.000 1.362 104 F HN -0.224 nan 8.300 nan 0.000 0.498 105 N N -1.074 117.614 118.700 -0.020 0.000 2.143 105 N HA 0.191 4.934 4.740 0.005 0.000 0.222 105 N C -0.984 174.299 175.510 -0.378 0.000 1.264 105 N CA -0.000 52.832 53.050 -0.363 0.000 0.897 105 N CB 1.113 39.454 38.487 -0.243 0.000 1.092 105 N HN 0.508 nan 8.380 nan 0.000 0.516 106 S N -0.423 115.246 115.700 -0.052 0.000 2.587 106 S HA 0.235 4.708 4.470 0.005 0.000 0.269 106 S C -0.235 174.352 174.600 -0.022 0.000 1.154 106 S CA -0.903 57.323 58.200 0.043 0.000 0.824 106 S CB 1.413 64.605 63.200 -0.014 0.000 1.118 106 S HN 0.166 nan 8.310 nan 0.000 0.462 107 K N -0.154 120.222 120.400 -0.039 0.000 2.379 107 K HA 0.222 4.546 4.320 0.005 0.000 0.194 107 K C -0.182 176.388 176.600 -0.050 0.000 1.031 107 K CA -0.037 56.167 56.287 -0.139 0.000 1.037 107 K CB -0.128 32.367 32.500 -0.008 0.000 0.824 107 K HN 0.568 nan 8.250 nan 0.000 0.516 108 E N 1.401 121.600 120.200 -0.001 0.000 2.373 108 E HA -0.038 4.315 4.350 0.005 0.000 0.263 108 E C -0.929 175.688 176.600 0.028 0.000 1.073 108 E CA -0.694 55.727 56.400 0.035 0.000 0.894 108 E CB 0.348 30.077 29.700 0.048 0.000 1.008 108 E HN 0.150 nan 8.360 nan 0.000 0.420 109 Y N 1.719 121.988 120.300 -0.052 0.000 2.569 109 Y HA -0.013 4.541 4.550 0.006 0.000 0.332 109 Y C -0.164 175.718 175.900 -0.029 0.000 1.120 109 Y CA 0.404 58.470 58.100 -0.056 0.000 1.416 109 Y CB 0.414 38.850 38.460 -0.041 0.000 1.210 109 Y HN 0.270 nan 8.280 nan 0.000 0.528 110 D N 6.530 126.723 120.400 -0.344 0.000 2.453 110 D HA 0.094 4.737 4.640 0.005 0.000 0.238 110 D C 0.594 176.714 176.300 -0.301 0.000 1.088 110 D CA -0.616 53.270 54.000 -0.190 0.000 0.854 110 D CB 0.934 41.671 40.800 -0.105 0.000 1.076 110 D HN 0.630 nan 8.370 nan 0.000 0.533 111 K N 2.228 122.544 120.400 -0.141 0.000 2.283 111 K HA -0.123 4.201 4.320 0.005 0.000 0.202 111 K C 1.107 177.685 176.600 -0.036 0.000 1.048 111 K CA 1.428 57.678 56.287 -0.062 0.000 0.948 111 K CB -0.961 31.625 32.500 0.143 0.000 0.742 111 K HN 0.384 nan 8.250 nan 0.000 0.458 112 T N -1.876 112.660 114.554 -0.030 0.000 3.118 112 T HA -0.005 4.348 4.350 0.005 0.000 0.260 112 T C 1.976 176.658 174.700 -0.029 0.000 1.139 112 T CA 1.004 63.095 62.100 -0.016 0.000 1.085 112 T CB -0.073 68.788 68.868 -0.011 0.000 0.934 112 T HN 0.298 nan 8.240 nan 0.000 0.518 113 S N 1.679 117.350 115.700 -0.049 0.000 2.355 113 S HA -0.128 4.345 4.470 0.005 0.000 0.222 113 S C 1.183 175.771 174.600 -0.020 0.000 1.031 113 S CA 1.305 59.486 58.200 -0.032 0.000 0.993 113 S CB -0.686 62.526 63.200 0.019 0.000 0.859 113 S HN 0.736 nan 8.310 nan 0.000 0.453 114 Q N 0.800 120.594 119.800 -0.010 0.000 2.453 114 Q HA -0.123 4.220 4.340 0.005 0.000 0.294 114 Q C -0.815 175.205 176.000 0.033 0.000 1.295 114 Q CA 0.840 56.656 55.803 0.022 0.000 0.853 114 Q CB -2.480 26.278 28.738 0.033 0.000 1.193 114 Q HN 0.488 nan 8.270 nan 0.000 0.461 115 T N -0.245 114.344 114.554 0.058 0.000 2.861 115 T HA 0.620 4.973 4.350 0.005 0.000 0.287 115 T C -0.366 174.440 174.700 0.176 0.000 1.003 115 T CA -0.619 61.521 62.100 0.066 0.000 0.977 115 T CB 2.255 71.060 68.868 -0.105 0.000 0.996 115 T HN 0.047 nan 8.240 nan 0.000 0.448 116 V N 2.299 122.297 119.914 0.141 0.000 2.448 116 V HA 0.854 4.977 4.120 0.005 0.000 0.295 116 V C -0.288 175.919 176.094 0.189 0.000 1.025 116 V CA -0.620 61.785 62.300 0.175 0.000 0.859 116 V CB 1.452 33.347 31.823 0.120 0.000 0.988 116 V HN 1.125 nan 8.190 nan 0.000 0.431 117 A N 4.433 127.406 122.820 0.254 0.000 2.449 117 A HA 0.868 5.192 4.320 0.005 0.000 0.302 117 A C -1.203 176.495 177.584 0.190 0.000 1.048 117 A CA -0.556 51.611 52.037 0.216 0.000 0.708 117 A CB 2.068 21.196 19.000 0.213 0.000 1.274 117 A HN 0.606 nan 8.150 nan 0.000 0.410 118 V N 3.068 123.097 119.914 0.192 0.000 2.328 118 V HA 0.343 4.466 4.120 0.005 0.000 0.278 118 V C 0.084 176.149 176.094 -0.048 0.000 1.021 118 V CA -0.341 62.009 62.300 0.083 0.000 0.838 118 V CB 0.931 32.867 31.823 0.187 0.000 0.999 118 V HN 1.003 nan 8.190 nan 0.000 0.447 119 E N 4.280 124.387 120.200 -0.155 0.000 2.242 119 E HA 0.612 4.965 4.350 0.005 0.000 0.275 119 E C -1.509 174.825 176.600 -0.443 0.000 1.002 119 E CA -0.679 55.643 56.400 -0.130 0.000 0.841 119 E CB 1.522 31.247 29.700 0.043 0.000 1.109 119 E HN 0.426 nan 8.360 nan 0.000 0.394 120 F N 1.603 121.619 119.950 0.110 0.000 2.451 120 F HA 0.204 4.735 4.527 0.007 0.000 0.367 120 F C -0.335 175.658 175.800 0.322 0.000 1.100 120 F CA -0.969 57.077 58.000 0.076 0.000 1.171 120 F CB 1.177 40.179 39.000 0.004 0.000 1.405 120 F HN 0.446 nan 8.300 nan 0.000 0.482 121 D N 1.633 122.199 120.400 0.278 0.000 2.313 121 D HA 0.143 4.786 4.640 0.005 0.000 0.239 121 D C 0.995 177.456 176.300 0.268 0.000 1.142 121 D CA 0.020 54.113 54.000 0.156 0.000 0.847 121 D CB 1.437 42.067 40.800 -0.283 0.000 1.082 121 D HN 0.539 nan 8.370 nan 0.000 0.480 122 T N 0.915 115.677 114.554 0.347 0.000 3.069 122 T HA 0.211 4.564 4.350 0.005 0.000 0.252 122 T C 0.315 175.192 174.700 0.296 0.000 1.053 122 T CA -0.456 61.811 62.100 0.278 0.000 0.964 122 T CB -0.205 68.832 68.868 0.280 0.000 1.005 122 T HN 0.243 nan 8.240 nan 0.000 0.532 123 F N 1.842 121.889 119.950 0.162 0.000 2.561 123 F HA 0.538 5.068 4.527 0.005 0.000 0.313 123 F C -1.271 174.642 175.800 0.187 0.000 1.126 123 F CA -2.285 55.808 58.000 0.154 0.000 0.918 123 F CB 1.519 40.587 39.000 0.115 0.000 1.199 123 F HN 0.119 nan 8.300 nan 0.000 0.444 124 Y N 5.881 125.766 120.300 -0.691 0.000 2.531 124 Y HA 0.339 4.892 4.550 0.005 0.000 0.347 124 Y C -0.857 174.751 175.900 -0.488 0.000 1.024 124 Y CA -0.419 57.416 58.100 -0.441 0.000 1.306 124 Y CB -0.053 38.179 38.460 -0.381 0.000 1.149 124 Y HN 0.542 nan 8.280 nan 0.000 0.527 125 N N 5.216 123.486 118.700 -0.715 0.000 2.462 125 N HA 0.382 5.125 4.740 0.005 0.000 0.242 125 N C 0.663 175.355 175.510 -1.363 0.000 1.010 125 N CA 0.237 52.736 53.050 -0.917 0.000 0.939 125 N CB 1.581 39.380 38.487 -1.147 0.000 1.127 125 N HN 0.780 nan 8.380 nan 0.000 0.509 126 A N 2.310 124.373 122.820 -1.261 0.000 2.024 126 A HA -0.158 4.166 4.320 0.005 0.000 0.220 126 A C 2.120 179.367 177.584 -0.562 0.000 1.164 126 A CA 1.779 53.239 52.037 -0.963 0.000 0.643 126 A CB -0.584 18.155 19.000 -0.434 0.000 0.806 126 A HN 0.677 nan 8.150 nan 0.000 0.451 127 A N -1.656 120.793 122.820 -0.619 0.000 2.125 127 A HA 0.052 4.375 4.320 0.005 0.000 0.219 127 A C 1.554 179.076 177.584 -0.104 0.000 1.156 127 A CA 1.591 53.442 52.037 -0.310 0.000 0.671 127 A CB -0.667 18.216 19.000 -0.195 0.000 0.794 127 A HN 1.323 nan 8.150 nan 0.000 0.459 128 W N -3.193 118.043 121.300 -0.106 0.000 1.607 128 W HA 0.370 5.033 4.660 0.005 0.000 0.182 128 W C -0.895 175.599 176.519 -0.041 0.000 0.797 128 W CA -0.515 56.794 57.345 -0.060 0.000 0.869 128 W CB -0.075 29.348 29.460 -0.062 0.000 0.804 128 W HN -0.146 nan 8.180 nan 0.000 0.549 129 D N 4.515 124.808 120.400 -0.178 0.000 2.357 129 D HA 0.144 4.787 4.640 0.005 0.000 0.242 129 D C -1.901 174.456 176.300 0.093 0.000 1.153 129 D CA -1.125 52.908 54.000 0.056 0.000 0.918 129 D CB 0.573 41.404 40.800 0.051 0.000 1.181 129 D HN -0.160 nan 8.370 nan 0.000 0.435 130 P HA -0.055 nan 4.420 nan 0.000 0.262 130 P C 0.721 178.042 177.300 0.036 0.000 1.182 130 P CA 0.078 63.157 63.100 -0.034 0.000 0.761 130 P CB 0.546 32.145 31.700 -0.168 0.000 0.795 131 S N 2.688 118.403 115.700 0.026 0.000 2.420 131 S HA -0.249 4.224 4.470 0.005 0.000 0.237 131 S C 1.408 175.906 174.600 -0.170 0.000 1.023 131 S CA 1.425 59.608 58.200 -0.029 0.000 0.991 131 S CB -1.319 61.874 63.200 -0.010 0.000 0.792 131 S HN 0.671 nan 8.310 nan 0.000 0.488 132 N N 1.678 120.297 118.700 -0.135 0.000 2.519 132 N HA -0.180 4.564 4.740 0.005 0.000 0.186 132 N C 0.303 175.664 175.510 -0.248 0.000 1.062 132 N CA 1.002 53.962 53.050 -0.151 0.000 0.910 132 N CB -0.503 37.936 38.487 -0.080 0.000 0.958 132 N HN 0.464 nan 8.380 nan 0.000 0.445 133 K N -0.344 119.821 120.400 -0.391 0.000 3.407 133 K HA -0.157 4.167 4.320 0.005 0.000 0.312 133 K C -0.818 175.668 176.600 -0.191 0.000 1.302 133 K CA 1.039 56.978 56.287 -0.579 0.000 0.931 133 K CB -1.352 30.691 32.500 -0.763 0.000 1.257 133 K HN 0.590 nan 8.250 nan 0.000 0.454 134 E N 0.982 121.150 120.200 -0.052 0.000 2.314 134 E HA 0.252 4.605 4.350 0.005 0.000 0.262 134 E C 0.106 176.841 176.600 0.225 0.000 1.093 134 E CA -0.801 55.626 56.400 0.044 0.000 0.908 134 E CB 0.766 30.495 29.700 0.049 0.000 1.091 134 E HN 0.091 nan 8.360 nan 0.000 0.425 135 R N 1.735 122.333 120.500 0.162 0.000 2.643 135 R HA 0.146 4.489 4.340 0.005 0.000 0.270 135 R C 0.120 176.678 176.300 0.430 0.000 1.061 135 R CA 0.164 56.388 56.100 0.206 0.000 1.107 135 R CB 0.299 30.532 30.300 -0.111 0.000 0.999 135 R HN 0.635 nan 8.270 nan 0.000 0.460 136 H N -0.055 119.309 119.070 0.490 0.000 3.014 136 H HA 0.365 4.924 4.556 0.006 0.000 0.337 136 H C -0.968 174.614 175.328 0.424 0.000 1.320 136 H CA -0.925 55.402 56.048 0.464 0.000 1.128 136 H CB 0.926 30.844 29.762 0.260 0.000 1.862 136 H HN 0.357 nan 8.280 nan 0.000 0.536 137 I N 0.902 121.647 120.570 0.292 0.000 2.392 137 I HA 0.573 4.746 4.170 0.005 0.000 0.295 137 I C 0.521 176.661 176.117 0.038 0.000 0.985 137 I CA -0.268 60.978 61.300 -0.090 0.000 1.221 137 I CB 1.840 39.736 38.000 -0.175 0.000 1.366 137 I HN 0.796 nan 8.210 nan 0.000 0.467 138 G N 6.152 114.925 108.800 -0.046 0.000 2.690 138 G HA2 0.644 4.607 3.960 0.005 0.000 0.293 138 G HA3 0.644 4.607 3.960 0.005 0.000 0.293 138 G C -1.408 173.495 174.900 0.004 0.000 1.399 138 G CA -0.415 44.724 45.100 0.064 0.000 0.890 138 G HN 0.239 nan 8.290 nan 0.000 0.485 139 I N 1.801 122.393 120.570 0.036 0.000 2.330 139 I HA 0.367 4.540 4.170 0.005 0.000 0.289 139 I C -0.965 175.180 176.117 0.047 0.000 1.001 139 I CA -1.253 60.077 61.300 0.051 0.000 1.193 139 I CB 1.270 39.307 38.000 0.062 0.000 1.345 139 I HN 0.278 nan 8.210 nan 0.000 0.461 140 D N 5.923 126.359 120.400 0.060 0.000 2.192 140 D HA 0.509 5.152 4.640 0.005 0.000 0.246 140 D C -0.465 175.846 176.300 0.019 0.000 1.042 140 D CA -0.221 53.765 54.000 -0.023 0.000 0.847 140 D CB 2.873 43.654 40.800 -0.031 0.000 1.186 140 D HN 0.066 nan 8.370 nan 0.000 0.461 141 V N 2.859 122.728 119.914 -0.075 0.000 2.398 141 V HA 0.234 4.357 4.120 0.005 0.000 0.282 141 V C 0.279 176.281 176.094 -0.153 0.000 1.014 141 V CA -0.838 61.464 62.300 0.004 0.000 0.838 141 V CB 0.571 32.450 31.823 0.094 0.000 1.018 141 V HN 0.717 nan 8.190 nan 0.000 0.432 142 N N 1.883 120.514 118.700 -0.114 0.000 2.741 142 N HA -0.190 4.553 4.740 0.005 0.000 0.251 142 N C 0.032 175.228 175.510 -0.523 0.000 1.112 142 N CA 1.081 53.965 53.050 -0.276 0.000 0.750 142 N CB -0.380 37.658 38.487 -0.749 0.000 1.119 142 N HN 0.758 nan 8.380 nan 0.000 0.561 143 S N -1.185 113.918 115.700 -0.996 0.000 2.586 143 S HA 0.411 4.884 4.470 0.005 0.000 0.277 143 S C -0.097 173.705 174.600 -1.330 0.000 1.131 143 S CA -0.804 56.856 58.200 -0.901 0.000 0.848 143 S CB 1.186 64.143 63.200 -0.404 0.000 1.091 143 S HN 0.125 nan 8.310 nan 0.000 0.453 144 I N 2.290 122.320 120.570 -0.899 0.000 3.251 144 I HA 0.338 4.511 4.170 0.005 0.000 0.277 144 I C 0.764 176.538 176.117 -0.573 0.000 1.268 144 I CA 0.792 61.648 61.300 -0.740 0.000 1.449 144 I CB -0.213 37.271 38.000 -0.860 0.000 1.083 144 I HN 0.490 nan 8.210 nan 0.000 0.464 145 K N 1.853 121.996 120.400 -0.429 0.000 2.250 145 K HA 0.207 4.530 4.320 0.005 0.000 0.285 145 K C -0.071 176.477 176.600 -0.086 0.000 1.097 145 K CA -0.084 56.121 56.287 -0.136 0.000 0.913 145 K CB 0.385 32.856 32.500 -0.048 0.000 1.179 145 K HN 0.152 nan 8.250 nan 0.000 0.462 146 S N 1.228 116.921 115.700 -0.011 0.000 2.558 146 S HA -0.081 4.392 4.470 0.005 0.000 0.287 146 S C 1.755 176.363 174.600 0.013 0.000 1.321 146 S CA -0.322 57.882 58.200 0.006 0.000 1.048 146 S CB 0.864 64.109 63.200 0.074 0.000 0.844 146 S HN 0.544 nan 8.310 nan 0.000 0.512 147 V N -1.161 118.763 119.914 0.017 0.000 2.951 147 V HA 0.234 4.358 4.120 0.005 0.000 0.255 147 V C 0.511 176.622 176.094 0.029 0.000 1.088 147 V CA 0.861 63.175 62.300 0.025 0.000 1.109 147 V CB -0.740 31.103 31.823 0.033 0.000 0.724 147 V HN 0.713 nan 8.190 nan 0.000 0.471 148 N N 0.062 118.784 118.700 0.036 0.000 2.446 148 N HA 0.524 5.267 4.740 0.005 0.000 0.272 148 N C -0.875 174.666 175.510 0.052 0.000 1.127 148 N CA 0.496 53.568 53.050 0.038 0.000 0.896 148 N CB 2.360 40.868 38.487 0.035 0.000 1.658 148 N HN 0.551 nan 8.380 nan 0.000 0.483 149 T N -0.685 113.901 114.554 0.055 0.000 2.865 149 T HA 0.650 5.004 4.350 0.005 0.000 0.294 149 T C -1.161 173.598 174.700 0.097 0.000 1.119 149 T CA -0.778 61.377 62.100 0.092 0.000 1.007 149 T CB 2.317 71.219 68.868 0.056 0.000 1.225 149 T HN 0.300 nan 8.240 nan 0.000 0.515 150 K N 1.079 121.571 120.400 0.154 0.000 2.581 150 K HA 0.452 4.775 4.320 0.005 0.000 0.249 150 K C -0.668 176.084 176.600 0.253 0.000 0.966 150 K CA -0.413 55.968 56.287 0.156 0.000 0.811 150 K CB 2.419 34.994 32.500 0.126 0.000 1.223 150 K HN 0.832 nan 8.250 nan 0.000 0.438 151 S N 2.090 117.924 115.700 0.225 0.000 2.568 151 S HA 0.221 4.694 4.470 0.005 0.000 0.282 151 S C -0.519 174.304 174.600 0.372 0.000 1.338 151 S CA -0.063 58.301 58.200 0.274 0.000 1.045 151 S CB 0.226 63.524 63.200 0.163 0.000 0.873 151 S HN 0.557 nan 8.310 nan 0.000 0.516 152 W N 3.186 124.594 121.300 0.180 0.000 3.259 152 W HA 0.448 5.111 4.660 0.006 0.000 0.331 152 W C -1.861 174.774 176.519 0.192 0.000 1.144 152 W CA -0.826 56.638 57.345 0.197 0.000 1.227 152 W CB 0.750 30.355 29.460 0.242 0.000 1.371 152 W HN 0.430 nan 8.180 nan 0.000 0.491 153 N N 6.008 124.663 118.700 -0.076 0.000 2.420 153 N HA 0.200 4.943 4.740 0.005 0.000 0.249 153 N C -0.683 174.546 175.510 -0.469 0.000 1.033 153 N CA -0.453 52.439 53.050 -0.262 0.000 0.944 153 N CB 1.510 39.957 38.487 -0.067 0.000 1.113 153 N HN 0.626 nan 8.380 nan 0.000 0.502 154 L N 2.314 123.086 121.223 -0.752 0.000 2.499 154 L HA -0.002 4.341 4.340 0.005 0.000 0.273 154 L C 0.129 176.825 176.870 -0.290 0.000 1.195 154 L CA 0.564 55.074 54.840 -0.549 0.000 0.882 154 L CB 0.277 42.023 42.059 -0.522 0.000 1.133 154 L HN 0.397 nan 8.230 nan 0.000 0.483 155 Q N 5.124 124.734 119.800 -0.317 0.000 2.431 155 Q HA 0.216 4.560 4.340 0.005 0.000 0.249 155 Q C -0.482 175.383 176.000 -0.226 0.000 1.025 155 Q CA -0.237 55.308 55.803 -0.429 0.000 0.835 155 Q CB 0.554 28.764 28.738 -0.880 0.000 1.207 155 Q HN 0.711 nan 8.270 nan 0.000 0.490 156 N N 1.336 119.948 118.700 -0.147 0.000 2.414 156 N HA -0.041 4.702 4.740 0.005 0.000 0.268 156 N C 0.786 176.249 175.510 -0.078 0.000 1.286 156 N CA 0.814 53.812 53.050 -0.086 0.000 0.896 156 N CB 0.214 38.657 38.487 -0.074 0.000 1.093 156 N HN 0.919 nan 8.380 nan 0.000 0.480 157 G N 1.961 110.728 108.800 -0.055 0.000 2.162 157 G HA2 -0.248 3.715 3.960 0.005 0.000 0.260 157 G HA3 -0.248 3.715 3.960 0.005 0.000 0.260 157 G C -0.057 174.809 174.900 -0.056 0.000 0.976 157 G CA -0.061 45.009 45.100 -0.050 0.000 0.655 157 G HN 0.632 nan 8.290 nan 0.000 0.533 158 E N 0.046 120.206 120.200 -0.066 0.000 2.277 158 E HA 0.369 4.722 4.350 0.005 0.000 0.274 158 E C 0.463 177.068 176.600 0.007 0.000 1.022 158 E CA -0.790 55.587 56.400 -0.038 0.000 0.853 158 E CB 0.799 30.427 29.700 -0.120 0.000 1.086 158 E HN 0.285 nan 8.360 nan 0.000 0.397 159 R N 1.052 121.559 120.500 0.012 0.000 2.296 159 R HA 0.268 4.612 4.340 0.005 0.000 0.323 159 R C -0.492 175.784 176.300 -0.040 0.000 1.067 159 R CA -0.147 55.925 56.100 -0.047 0.000 0.946 159 R CB 0.698 30.987 30.300 -0.018 0.000 0.991 159 R HN 0.371 nan 8.270 nan 0.000 0.448 160 A N 4.226 126.879 122.820 -0.278 0.000 2.301 160 A HA 0.307 4.631 4.320 0.005 0.000 0.312 160 A C -0.579 176.865 177.584 -0.233 0.000 1.182 160 A CA -0.726 51.061 52.037 -0.416 0.000 0.826 160 A CB 0.622 19.152 19.000 -0.784 0.000 1.134 160 A HN 0.857 nan 8.150 nan 0.000 0.501 161 N N 0.617 119.195 118.700 -0.203 0.000 2.419 161 N HA 0.514 5.257 4.740 0.005 0.000 0.277 161 N C -1.175 174.196 175.510 -0.233 0.000 1.006 161 N CA -0.476 52.482 53.050 -0.154 0.000 0.923 161 N CB 2.039 40.459 38.487 -0.110 0.000 1.140 161 N HN 0.356 nan 8.380 nan 0.000 0.488 162 V N 2.454 122.140 119.914 -0.380 0.000 2.628 162 V HA 0.491 4.614 4.120 0.005 0.000 0.306 162 V C -0.326 175.445 176.094 -0.539 0.000 1.045 162 V CA -0.721 61.265 62.300 -0.523 0.000 0.905 162 V CB 2.009 33.257 31.823 -0.958 0.000 0.997 162 V HN 0.303 nan 8.190 nan 0.000 0.436 163 V N 5.707 125.425 119.914 -0.326 0.000 2.531 163 V HA 0.562 4.686 4.120 0.005 0.000 0.301 163 V C -0.539 175.449 176.094 -0.177 0.000 1.034 163 V CA -0.380 61.774 62.300 -0.244 0.000 0.865 163 V CB 1.909 33.640 31.823 -0.152 0.000 0.995 163 V HN 0.688 nan 8.190 nan 0.000 0.424 164 I N 3.924 124.400 120.570 -0.158 0.000 2.436 164 I HA 0.816 4.989 4.170 0.005 0.000 0.289 164 I C 0.007 176.088 176.117 -0.060 0.000 1.010 164 I CA -0.535 60.721 61.300 -0.074 0.000 1.098 164 I CB 1.972 39.938 38.000 -0.057 0.000 1.266 164 I HN 0.697 nan 8.210 nan 0.000 0.434 165 A N 6.146 128.913 122.820 -0.089 0.000 2.393 165 A HA 0.773 5.096 4.320 0.005 0.000 0.306 165 A C -1.598 175.839 177.584 -0.246 0.000 1.050 165 A CA -0.390 51.541 52.037 -0.177 0.000 0.724 165 A CB 1.398 20.318 19.000 -0.133 0.000 1.248 165 A HN 0.566 nan 8.150 nan 0.000 0.424 166 F N 3.078 122.599 119.950 -0.716 0.000 2.493 166 F HA 0.558 5.088 4.527 0.005 0.000 0.329 166 F C -0.391 175.171 175.800 -0.396 0.000 1.126 166 F CA -0.851 56.762 58.000 -0.645 0.000 0.937 166 F CB 1.644 39.962 39.000 -1.137 0.000 1.146 166 F HN 0.550 nan 8.300 nan 0.000 0.442 167 N N 4.653 122.813 118.700 -0.899 0.000 2.469 167 N HA 0.352 5.095 4.740 0.005 0.000 0.253 167 N C 0.292 175.288 175.510 -0.857 0.000 0.970 167 N CA 0.172 52.847 53.050 -0.626 0.000 0.940 167 N CB 1.770 40.022 38.487 -0.391 0.000 1.128 167 N HN 0.788 nan 8.380 nan 0.000 0.503 168 A N 3.550 126.073 122.820 -0.496 0.000 2.066 168 A HA 0.059 4.382 4.320 0.005 0.000 0.218 168 A C 1.920 179.391 177.584 -0.189 0.000 1.157 168 A CA 1.456 53.329 52.037 -0.274 0.000 0.670 168 A CB -0.467 18.561 19.000 0.047 0.000 0.804 168 A HN 0.734 nan 8.150 nan 0.000 0.453 169 A N -1.727 120.983 122.820 -0.184 0.000 1.969 169 A HA -0.012 4.311 4.320 0.005 0.000 0.218 169 A C 2.153 179.659 177.584 -0.130 0.000 1.169 169 A CA 2.119 54.084 52.037 -0.120 0.000 0.635 169 A CB -0.516 18.423 19.000 -0.102 0.000 0.810 169 A HN 0.356 nan 8.150 nan 0.000 0.445 170 T N -1.840 112.594 114.554 -0.199 0.000 2.971 170 T HA 0.144 4.497 4.350 0.005 0.000 0.252 170 T C 0.526 175.113 174.700 -0.188 0.000 1.022 170 T CA 0.358 62.354 62.100 -0.172 0.000 0.980 170 T CB -0.335 68.429 68.868 -0.173 0.000 1.044 170 T HN 0.673 nan 8.240 nan 0.000 0.501 171 N N 0.190 118.700 118.700 -0.316 0.000 2.800 171 N HA -0.133 4.610 4.740 0.005 0.000 0.250 171 N C -0.589 174.823 175.510 -0.163 0.000 1.078 171 N CA -0.131 52.780 53.050 -0.231 0.000 0.804 171 N CB -0.871 37.623 38.487 0.011 0.000 1.135 171 N HN 0.166 nan 8.380 nan 0.000 0.565 172 V N 1.785 121.519 119.914 -0.300 0.000 2.432 172 V HA 0.340 4.463 4.120 0.005 0.000 0.275 172 V C 0.224 176.242 176.094 -0.126 0.000 1.043 172 V CA -0.395 61.818 62.300 -0.146 0.000 0.925 172 V CB 1.467 33.212 31.823 -0.131 0.000 0.985 172 V HN 0.134 nan 8.190 nan 0.000 0.466 173 L N 6.418 127.694 121.223 0.087 0.000 2.282 173 L HA 0.726 5.069 4.340 0.005 0.000 0.288 173 L C 0.313 177.211 176.870 0.046 0.000 1.033 173 L CA 0.459 55.391 54.840 0.154 0.000 0.807 173 L CB 1.646 43.857 42.059 0.253 0.000 1.209 173 L HN 0.855 nan 8.230 nan 0.000 0.423 174 T N 2.624 117.179 114.554 0.001 0.000 2.863 174 T HA 0.820 5.173 4.350 0.005 0.000 0.285 174 T C -0.749 173.947 174.700 -0.008 0.000 1.009 174 T CA -0.688 61.404 62.100 -0.012 0.000 0.989 174 T CB 1.523 70.366 68.868 -0.041 0.000 1.004 174 T HN 0.380 nan 8.240 nan 0.000 0.455 175 V N 2.861 122.773 119.914 -0.003 0.000 2.735 175 V HA 0.851 4.974 4.120 0.005 0.000 0.310 175 V C 0.087 176.173 176.094 -0.014 0.000 1.061 175 V CA -0.798 61.501 62.300 -0.003 0.000 0.913 175 V CB 1.973 33.799 31.823 0.005 0.000 1.005 175 V HN 1.291 nan 8.190 nan 0.000 0.428 176 T N 2.323 116.857 114.554 -0.032 0.000 2.971 176 T HA 0.734 5.088 4.350 0.005 0.000 0.304 176 T C -1.180 173.485 174.700 -0.059 0.000 1.038 176 T CA -0.530 61.548 62.100 -0.036 0.000 1.007 176 T CB 1.577 70.417 68.868 -0.046 0.000 1.055 176 T HN 0.636 nan 8.240 nan 0.000 0.451 177 L N 2.501 123.693 121.223 -0.051 0.000 2.346 177 L HA 0.846 5.189 4.340 0.005 0.000 0.276 177 L C -0.951 175.829 176.870 -0.151 0.000 1.006 177 L CA -0.270 54.497 54.840 -0.122 0.000 0.817 177 L CB 2.054 44.038 42.059 -0.125 0.000 1.272 177 L HN 0.938 nan 8.230 nan 0.000 0.421 178 T N 2.807 117.230 114.554 -0.219 0.000 2.921 178 T HA 0.477 4.830 4.350 0.005 0.000 0.297 178 T C -1.400 173.164 174.700 -0.226 0.000 1.013 178 T CA -0.289 61.717 62.100 -0.157 0.000 0.990 178 T CB 0.974 69.796 68.868 -0.077 0.000 1.023 178 T HN 0.267 nan 8.240 nan 0.000 0.447 179 Y N 3.300 123.621 120.300 0.036 0.000 2.387 179 Y HA 0.361 4.914 4.550 0.005 0.000 0.336 179 Y C -1.177 174.730 175.900 0.012 0.000 1.067 179 Y CA -2.200 55.911 58.100 0.020 0.000 1.114 179 Y CB 1.189 39.676 38.460 0.045 0.000 1.208 179 Y HN 0.420 nan 8.280 nan 0.000 0.458 180 P HA -0.079 nan 4.420 nan 0.000 0.221 180 P C -0.583 176.766 177.300 0.082 0.000 1.150 180 P CA 1.146 64.300 63.100 0.090 0.000 0.800 180 P CB 0.667 32.406 31.700 0.064 0.000 0.787 181 N N 0.000 118.756 118.700 0.094 0.000 1.763 181 N HA 0.000 4.743 4.740 0.005 0.000 0.220 181 N CA 0.000 53.082 53.050 0.053 0.000 0.885 181 N CB 0.000 38.493 38.487 0.010 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667