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 3o9w_1_C DATA FIRST_RESID 1 DATA SEQUENCE TQVEQSPQSL VVRQGENCVL QcNYSVTPDN HLRWFKQDTG KGLVSLTVLV DATA SEQUENCE DQKDKTSNGR XYSATLDKDA KHSTLHITAT LLDDTATYIc VVGDRGSALG DATA SEQUENCE XXRLHFGAGT QLIVIPDIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS 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 0.000 174.740 174.700 0.067 0.000 1.109 1 T CA 0.000 62.140 62.100 0.066 0.000 1.349 1 T CB 0.000 68.918 68.868 0.084 0.000 0.612 2 Q N 0.482 120.332 119.800 0.084 0.000 2.217 2 Q HA 0.463 4.803 4.340 0.000 0.000 0.217 2 Q C -0.630 175.422 176.000 0.086 0.000 0.844 2 Q CA 0.110 55.954 55.803 0.068 0.000 0.957 2 Q CB 2.095 30.859 28.738 0.043 0.000 1.127 2 Q HN 0.316 nan 8.270 nan 0.000 0.503 3 V N 2.259 122.224 119.914 0.085 0.000 2.447 3 V HA 0.248 4.368 4.120 0.000 0.000 0.292 3 V C -0.566 175.572 176.094 0.074 0.000 1.021 3 V CA -0.680 61.671 62.300 0.085 0.000 0.850 3 V CB 1.948 33.782 31.823 0.018 0.000 1.005 3 V HN 0.080 nan 8.190 nan 0.000 0.426 4 E N 4.010 124.261 120.200 0.085 0.000 2.166 4 E HA 0.524 4.874 4.350 0.000 0.000 0.275 4 E C -0.750 175.903 176.600 0.089 0.000 0.941 4 E CA -0.442 56.005 56.400 0.078 0.000 0.784 4 E CB 2.503 32.247 29.700 0.074 0.000 1.115 4 E HN 0.635 nan 8.360 nan 0.000 0.399 5 Q N 0.717 120.571 119.800 0.090 0.000 2.297 5 Q HA 0.627 4.968 4.340 0.000 0.000 0.268 5 Q C -0.657 175.420 176.000 0.128 0.000 1.045 5 Q CA -0.737 55.140 55.803 0.123 0.000 0.861 5 Q CB 2.344 31.161 28.738 0.132 0.000 1.344 5 Q HN 0.357 nan 8.270 nan 0.000 0.452 6 S N 0.936 116.728 115.700 0.152 0.000 2.535 6 S HA 0.556 5.026 4.470 0.000 0.000 0.272 6 S C -2.714 171.963 174.600 0.129 0.000 1.149 6 S CA -1.217 57.058 58.200 0.125 0.000 0.888 6 S CB 1.438 64.705 63.200 0.112 0.000 1.110 6 S HN 0.352 nan 8.310 nan 0.000 0.463 7 P HA 0.227 nan 4.420 nan 0.000 0.279 7 P C 0.174 177.529 177.300 0.092 0.000 1.282 7 P CA -0.270 62.880 63.100 0.084 0.000 0.788 7 P CB 0.513 32.252 31.700 0.065 0.000 1.139 8 Q N 0.197 120.044 119.800 0.078 0.000 2.137 8 Q HA -0.008 4.332 4.340 0.000 0.000 0.198 8 Q C 0.052 176.101 176.000 0.082 0.000 0.960 8 Q CA 1.001 56.851 55.803 0.079 0.000 0.847 8 Q CB 0.077 28.853 28.738 0.063 0.000 0.915 8 Q HN 0.582 nan 8.270 nan 0.000 0.448 9 S N -0.614 115.129 115.700 0.072 0.000 2.565 9 S HA 0.630 5.100 4.470 0.000 0.000 0.269 9 S C -0.935 173.701 174.600 0.059 0.000 1.153 9 S CA -0.897 57.346 58.200 0.072 0.000 0.835 9 S CB 1.528 64.767 63.200 0.065 0.000 1.122 9 S HN 0.427 nan 8.310 nan 0.000 0.462 10 L N -1.316 119.941 121.223 0.057 0.000 2.540 10 L HA 0.995 5.335 4.340 0.000 0.000 0.256 10 L C -1.910 174.983 176.870 0.039 0.000 1.001 10 L CA -1.207 53.658 54.840 0.041 0.000 0.843 10 L CB 1.714 43.791 42.059 0.030 0.000 1.436 10 L HN 0.534 nan 8.230 nan 0.000 0.410 11 V N 2.433 122.365 119.914 0.030 0.000 2.444 11 V HA 0.709 4.830 4.120 0.000 0.000 0.294 11 V C -0.090 176.015 176.094 0.017 0.000 1.022 11 V CA -0.290 62.027 62.300 0.028 0.000 0.850 11 V CB 1.777 33.618 31.823 0.030 0.000 0.992 11 V HN 0.731 nan 8.190 nan 0.000 0.426 12 V N 3.070 122.991 119.914 0.012 0.000 3.001 12 V HA 0.751 4.871 4.120 0.000 0.000 0.314 12 V C -0.399 175.695 176.094 -0.001 0.000 1.099 12 V CA -1.290 61.010 62.300 0.000 0.000 0.989 12 V CB 2.148 33.962 31.823 -0.014 0.000 1.040 12 V HN 0.768 nan 8.190 nan 0.000 0.434 13 R N 1.631 122.127 120.500 -0.006 0.000 2.410 13 R HA 0.352 4.692 4.340 0.000 0.000 0.288 13 R C 0.178 176.467 176.300 -0.018 0.000 1.051 13 R CA -0.381 55.713 56.100 -0.010 0.000 1.021 13 R CB 0.668 30.963 30.300 -0.009 0.000 1.032 13 R HN 0.891 nan 8.270 nan 0.000 0.481 14 Q N 1.160 120.948 119.800 -0.021 0.000 2.368 14 Q HA -0.103 4.237 4.340 0.000 0.000 0.331 14 Q C 0.575 176.557 176.000 -0.030 0.000 1.086 14 Q CA 1.766 57.553 55.803 -0.027 0.000 1.031 14 Q CB 0.257 28.975 28.738 -0.034 0.000 1.125 14 Q HN 0.937 nan 8.270 nan 0.000 0.389 15 G N 3.315 112.093 108.800 -0.036 0.000 2.213 15 G HA2 -0.246 3.715 3.960 0.000 0.000 0.236 15 G HA3 -0.246 3.715 3.960 0.000 0.000 0.236 15 G C -0.112 174.766 174.900 -0.038 0.000 0.991 15 G CA 0.241 45.319 45.100 -0.037 0.000 0.629 15 G HN 0.626 nan 8.290 nan 0.000 0.517 16 E N 0.659 120.836 120.200 -0.038 0.000 2.318 16 E HA 0.473 4.824 4.350 0.000 0.000 0.265 16 E C -0.034 176.528 176.600 -0.064 0.000 1.069 16 E CA -0.796 55.582 56.400 -0.037 0.000 0.893 16 E CB 0.449 30.133 29.700 -0.027 0.000 1.076 16 E HN 0.242 nan 8.360 nan 0.000 0.414 17 N N 0.298 118.961 118.700 -0.061 0.000 2.493 17 N HA 0.331 5.071 4.740 0.000 0.000 0.275 17 N C -0.728 174.706 175.510 -0.128 0.000 1.186 17 N CA -0.384 52.591 53.050 -0.124 0.000 0.978 17 N CB 0.839 39.309 38.487 -0.029 0.000 1.184 17 N HN 0.533 nan 8.380 nan 0.000 0.487 18 C N -1.534 117.623 119.300 -0.238 0.000 3.288 18 C HA 0.814 5.274 4.460 0.000 0.000 0.318 18 C C -0.714 174.165 174.990 -0.185 0.000 1.356 18 C CA -0.864 58.060 59.018 -0.156 0.000 1.359 18 C CB 1.011 28.674 27.740 -0.129 0.000 1.688 18 C HN 0.420 nan 8.230 nan 0.000 0.467 19 V N 2.011 121.882 119.914 -0.072 0.000 2.709 19 V HA 0.729 4.849 4.120 0.000 0.000 0.308 19 V C -1.112 174.941 176.094 -0.068 0.000 1.062 19 V CA -0.518 61.765 62.300 -0.028 0.000 0.901 19 V CB 1.865 33.749 31.823 0.102 0.000 1.003 19 V HN 0.921 nan 8.190 nan 0.000 0.425 20 L N 6.395 127.536 121.223 -0.136 0.000 2.362 20 L HA 0.648 4.988 4.340 0.000 0.000 0.275 20 L C -0.573 176.319 176.870 0.038 0.000 0.998 20 L CA -0.718 54.075 54.840 -0.078 0.000 0.820 20 L CB 2.086 44.031 42.059 -0.189 0.000 1.270 20 L HN 0.554 nan 8.230 nan 0.000 0.415 21 Q N 1.831 121.733 119.800 0.169 0.000 2.226 21 Q HA 0.518 4.859 4.340 0.000 0.000 0.256 21 Q C -0.797 175.392 176.000 0.315 0.000 0.962 21 Q CA -0.515 55.415 55.803 0.212 0.000 0.887 21 Q CB 2.984 31.858 28.738 0.227 0.000 1.282 21 Q HN 0.663 nan 8.270 nan 0.000 0.449 22 c N 2.306 121.049 118.600 0.238 0.000 2.701 22 c HA 0.555 5.126 4.570 0.000 0.000 0.336 22 c C -1.572 172.632 174.090 0.191 0.000 1.123 22 c CA -0.380 56.058 56.329 0.181 0.000 1.326 22 c CB 0.885 43.426 42.510 0.052 0.000 1.833 22 c HN 0.850 nan 8.230 nan 0.000 0.473 23 N N 3.721 122.537 118.700 0.193 0.000 2.310 23 N HA 0.602 5.342 4.740 0.000 0.000 0.292 23 N C -1.655 173.948 175.510 0.154 0.000 1.049 23 N CA -0.164 52.985 53.050 0.165 0.000 0.849 23 N CB 2.247 40.815 38.487 0.136 0.000 1.532 23 N HN 0.841 nan 8.380 nan 0.000 0.479 24 Y N -1.615 118.687 120.300 0.004 0.000 2.644 24 Y HA 0.583 5.133 4.550 0.000 0.000 0.338 24 Y C 0.213 176.089 175.900 -0.040 0.000 1.119 24 Y CA -1.028 57.050 58.100 -0.037 0.000 1.060 24 Y CB 1.115 39.524 38.460 -0.085 0.000 1.294 24 Y HN 0.374 nan 8.280 nan 0.000 0.472 25 S N -0.716 115.040 115.700 0.094 0.000 2.937 25 S HA 0.281 4.752 4.470 0.000 0.000 0.252 25 S C -0.740 173.883 174.600 0.039 0.000 1.022 25 S CA -0.310 57.894 58.200 0.007 0.000 1.079 25 S CB -0.423 62.770 63.200 -0.012 0.000 1.035 25 S HN 0.475 nan 8.310 nan 0.000 0.594 26 V N 3.246 123.224 119.914 0.105 0.000 2.599 26 V HA 0.298 4.418 4.120 0.000 0.000 0.300 26 V C 0.219 176.288 176.094 -0.043 0.000 1.034 26 V CA 0.542 62.776 62.300 -0.110 0.000 1.115 26 V CB 0.437 32.046 31.823 -0.357 0.000 0.934 26 V HN 0.598 nan 8.190 nan 0.000 0.485 27 T N 6.349 120.850 114.554 -0.088 0.000 2.879 27 T HA 0.556 4.907 4.350 0.000 0.000 0.290 27 T C -2.432 172.241 174.700 -0.046 0.000 0.993 27 T CA -0.926 61.151 62.100 -0.039 0.000 0.975 27 T CB 1.816 70.674 68.868 -0.017 0.000 0.981 27 T HN 0.555 nan 8.240 nan 0.000 0.439 28 P HA 0.493 nan 4.420 nan 0.000 0.278 28 P C -1.110 176.161 177.300 -0.049 0.000 1.266 28 P CA -0.725 62.363 63.100 -0.019 0.000 0.807 28 P CB 0.580 32.277 31.700 -0.004 0.000 1.094 29 D N -0.432 119.956 120.400 -0.021 0.000 2.460 29 D HA 0.054 4.694 4.640 0.000 0.000 0.268 29 D C 0.432 176.695 176.300 -0.060 0.000 1.153 29 D CA -0.530 53.427 54.000 -0.072 0.000 0.929 29 D CB -0.280 40.566 40.800 0.076 0.000 1.015 29 D HN 0.281 nan 8.370 nan 0.000 0.502 30 N N 1.719 120.377 118.700 -0.070 0.000 2.106 30 N HA -0.154 4.587 4.740 0.000 0.000 0.188 30 N C 0.033 175.588 175.510 0.076 0.000 1.029 30 N CA 1.074 54.144 53.050 0.033 0.000 0.848 30 N CB 0.122 38.684 38.487 0.126 0.000 1.007 30 N HN 0.695 nan 8.380 nan 0.000 0.423 31 H N -1.673 117.338 119.070 -0.098 0.000 3.017 31 H HA 0.468 5.024 4.556 0.000 0.000 0.346 31 H C -1.643 173.564 175.328 -0.201 0.000 1.286 31 H CA -0.863 55.116 56.048 -0.115 0.000 1.120 31 H CB 1.133 30.841 29.762 -0.091 0.000 1.860 31 H HN 0.047 nan 8.280 nan 0.000 0.542 32 L N 1.356 122.495 121.223 -0.141 0.000 2.410 32 L HA 0.583 4.923 4.340 0.000 0.000 0.270 32 L C -0.913 175.863 176.870 -0.157 0.000 0.983 32 L CA -0.673 53.995 54.840 -0.288 0.000 0.822 32 L CB 2.118 43.988 42.059 -0.315 0.000 1.285 32 L HN 0.763 nan 8.230 nan 0.000 0.409 33 R N 3.526 123.868 120.500 -0.263 0.000 2.670 33 R HA 0.464 4.804 4.340 0.000 0.000 0.289 33 R C -2.070 174.011 176.300 -0.365 0.000 0.965 33 R CA -0.517 55.437 56.100 -0.243 0.000 0.899 33 R CB 1.472 31.602 30.300 -0.284 0.000 1.173 33 R HN 0.653 nan 8.270 nan 0.000 0.456 34 W N 3.722 124.872 121.300 -0.250 0.000 2.529 34 W HA 0.449 5.109 4.660 0.000 0.000 0.321 34 W C -0.952 175.430 176.519 -0.229 0.000 1.047 34 W CA -0.354 56.901 57.345 -0.150 0.000 1.216 34 W CB 1.335 30.746 29.460 -0.081 0.000 1.357 34 W HN 0.335 nan 8.180 nan 0.000 0.489 35 F N 2.580 122.679 119.950 0.248 0.000 2.532 35 F HA 0.402 4.929 4.527 0.000 0.000 0.321 35 F C 0.058 175.888 175.800 0.051 0.000 1.089 35 F CA -1.582 56.487 58.000 0.116 0.000 0.926 35 F CB 1.977 41.028 39.000 0.085 0.000 1.168 35 F HN 0.060 nan 8.300 nan 0.000 0.459 36 K N 3.089 123.589 120.400 0.167 0.000 2.235 36 K HA 0.373 4.693 4.320 0.000 0.000 0.266 36 K C -1.078 175.455 176.600 -0.111 0.000 0.980 36 K CA -0.522 55.652 56.287 -0.189 0.000 0.849 36 K CB 1.157 33.515 32.500 -0.238 0.000 1.098 36 K HN 0.783 nan 8.250 nan 0.000 0.445 37 Q N 3.915 123.598 119.800 -0.195 0.000 2.327 37 Q HA 0.192 4.532 4.340 0.000 0.000 0.270 37 Q C -1.322 174.598 176.000 -0.133 0.000 1.022 37 Q CA -0.731 54.995 55.803 -0.129 0.000 0.773 37 Q CB 1.322 29.995 28.738 -0.107 0.000 1.251 37 Q HN 0.605 nan 8.270 nan 0.000 0.457 38 D N 1.896 122.242 120.400 -0.089 0.000 2.357 38 D HA 0.072 4.712 4.640 0.000 0.000 0.242 38 D C -0.213 176.062 176.300 -0.042 0.000 1.153 38 D CA 0.343 54.309 54.000 -0.057 0.000 0.918 38 D CB 0.981 41.763 40.800 -0.029 0.000 1.181 38 D HN 0.588 nan 8.370 nan 0.000 0.435 39 T N -0.767 113.773 114.554 -0.023 0.000 2.867 39 T HA 0.384 4.734 4.350 0.000 0.000 0.297 39 T C 1.275 175.965 174.700 -0.016 0.000 0.989 39 T CA -0.013 62.078 62.100 -0.015 0.000 1.159 39 T CB 0.733 69.601 68.868 0.001 0.000 0.928 39 T HN 0.648 nan 8.240 nan 0.000 0.538 40 G N 3.586 112.373 108.800 -0.021 0.000 3.206 40 G HA2 -0.263 3.698 3.960 0.000 0.000 0.217 40 G HA3 -0.263 3.698 3.960 0.000 0.000 0.217 40 G C 0.462 175.342 174.900 -0.032 0.000 1.350 40 G CA 0.134 45.221 45.100 -0.022 0.000 0.836 40 G HN 0.874 nan 8.290 nan 0.000 0.548 41 K N 1.711 122.091 120.400 -0.033 0.000 2.284 41 K HA 0.510 4.830 4.320 0.000 0.000 0.243 41 K C 1.234 177.799 176.600 -0.058 0.000 1.075 41 K CA 0.426 56.690 56.287 -0.038 0.000 0.868 41 K CB -0.603 31.880 32.500 -0.029 0.000 1.157 41 K HN 0.703 nan 8.250 nan 0.000 0.512 42 G N -0.487 108.277 108.800 -0.060 0.000 2.702 42 G HA2 0.532 4.492 3.960 0.000 0.000 0.254 42 G HA3 0.532 4.492 3.960 0.000 0.000 0.254 42 G C -0.763 174.070 174.900 -0.111 0.000 1.380 42 G CA -0.845 44.201 45.100 -0.090 0.000 1.042 42 G HN 0.268 nan 8.290 nan 0.000 0.557 43 L N 0.849 121.967 121.223 -0.175 0.000 2.255 43 L HA 0.380 4.721 4.340 0.000 0.000 0.289 43 L C -0.563 176.300 176.870 -0.011 0.000 1.046 43 L CA -0.635 54.040 54.840 -0.273 0.000 0.816 43 L CB 1.444 43.013 42.059 -0.816 0.000 1.197 43 L HN -0.004 nan 8.230 nan 0.000 0.427 44 V N 2.489 122.507 119.914 0.174 0.000 2.370 44 V HA 0.162 4.283 4.120 0.000 0.000 0.279 44 V C 0.549 176.907 176.094 0.440 0.000 1.029 44 V CA -0.317 62.141 62.300 0.263 0.000 0.870 44 V CB 1.613 33.513 31.823 0.128 0.000 0.984 44 V HN 0.796 nan 8.190 nan 0.000 0.451 45 S N 4.463 120.379 115.700 0.361 0.000 2.533 45 S HA 0.329 4.799 4.470 0.000 0.000 0.282 45 S C 0.922 175.512 174.600 -0.016 0.000 1.304 45 S CA -0.351 57.829 58.200 -0.033 0.000 1.063 45 S CB 0.361 63.493 63.200 -0.114 0.000 0.881 45 S HN 0.621 nan 8.310 nan 0.000 0.493 46 L N 3.553 124.734 121.223 -0.070 0.000 2.316 46 L HA 0.297 4.637 4.340 0.000 0.000 0.207 46 L C 1.060 177.931 176.870 0.003 0.000 1.070 46 L CA 0.288 55.116 54.840 -0.020 0.000 0.820 46 L CB 0.203 42.210 42.059 -0.086 0.000 0.992 46 L HN 0.692 nan 8.230 nan 0.000 0.466 47 T N -1.273 113.268 114.554 -0.021 0.000 3.094 47 T HA 0.275 4.625 4.350 0.000 0.000 0.373 47 T C -2.063 172.640 174.700 0.005 0.000 1.806 47 T CA -0.397 61.709 62.100 0.010 0.000 1.107 47 T CB 1.426 70.325 68.868 0.052 0.000 1.632 47 T HN -0.207 nan 8.240 nan 0.000 0.488 48 V N 5.125 125.038 119.914 -0.002 0.000 2.656 48 V HA 0.867 4.988 4.120 0.000 0.000 0.307 48 V C -1.445 174.667 176.094 0.030 0.000 1.051 48 V CA -0.675 61.624 62.300 -0.001 0.000 0.893 48 V CB 1.500 33.288 31.823 -0.058 0.000 0.999 48 V HN 0.881 nan 8.190 nan 0.000 0.426 49 L N 6.141 127.398 121.223 0.057 0.000 2.329 49 L HA 0.650 4.990 4.340 0.000 0.000 0.279 49 L C 0.633 177.541 176.870 0.064 0.000 1.014 49 L CA -0.072 54.806 54.840 0.062 0.000 0.814 49 L CB 1.863 43.974 42.059 0.087 0.000 1.257 49 L HN 0.679 nan 8.230 nan 0.000 0.424 50 V N -2.933 117.012 119.914 0.052 0.000 3.350 50 V HA 0.355 4.476 4.120 0.000 0.000 0.246 50 V C 0.358 176.481 176.094 0.047 0.000 1.363 50 V CA 0.046 62.379 62.300 0.054 0.000 1.162 50 V CB 0.502 32.341 31.823 0.026 0.000 0.947 50 V HN 0.563 nan 8.190 nan 0.000 0.454 51 D N 0.784 121.209 120.400 0.041 0.000 2.383 51 D HA 0.278 4.918 4.640 0.000 0.000 0.248 51 D C 0.983 177.310 176.300 0.046 0.000 1.170 51 D CA 0.143 54.166 54.000 0.038 0.000 0.977 51 D CB 1.522 42.340 40.800 0.030 0.000 1.120 51 D HN 0.244 nan 8.370 nan 0.000 0.481 52 Q N 0.262 120.087 119.800 0.040 0.000 2.112 52 Q HA -0.128 4.213 4.340 0.000 0.000 0.206 52 Q C -0.304 175.725 176.000 0.049 0.000 0.987 52 Q CA 1.736 57.565 55.803 0.043 0.000 0.858 52 Q CB 0.300 29.057 28.738 0.032 0.000 0.905 52 Q HN 0.141 nan 8.270 nan 0.000 0.420 53 K N 1.460 121.885 120.400 0.042 0.000 2.646 53 K HA 0.251 4.571 4.320 0.000 0.000 0.210 53 K C -1.387 175.238 176.600 0.042 0.000 1.020 53 K CA -0.354 55.960 56.287 0.045 0.000 1.040 53 K CB 1.197 33.718 32.500 0.036 0.000 1.253 53 K HN 0.082 nan 8.250 nan 0.000 0.532 54 D N 1.680 122.110 120.400 0.050 0.000 2.277 54 D HA 0.391 5.032 4.640 0.000 0.000 0.250 54 D C -0.761 175.565 176.300 0.044 0.000 1.032 54 D CA -0.202 53.825 54.000 0.044 0.000 0.947 54 D CB 1.185 42.014 40.800 0.049 0.000 1.159 54 D HN 0.124 nan 8.370 nan 0.000 0.460 55 K N 0.442 120.863 120.400 0.035 0.000 2.468 55 K HA 0.514 4.834 4.320 0.000 0.000 0.252 55 K C -1.035 175.582 176.600 0.028 0.000 0.932 55 K CA -0.811 55.493 56.287 0.030 0.000 0.794 55 K CB 2.145 34.656 32.500 0.018 0.000 1.241 55 K HN 0.448 nan 8.250 nan 0.000 0.428 56 T N -1.808 112.764 114.554 0.030 0.000 2.900 56 T HA 0.575 4.925 4.350 0.000 0.000 0.295 56 T C -0.680 174.038 174.700 0.031 0.000 1.044 56 T CA -0.845 61.274 62.100 0.032 0.000 0.995 56 T CB 1.796 70.689 68.868 0.042 0.000 1.072 56 T HN 0.372 nan 8.240 nan 0.000 0.473 57 S N 1.484 117.204 115.700 0.033 0.000 2.566 57 S HA 0.756 5.226 4.470 0.000 0.000 0.298 57 S C -1.225 173.407 174.600 0.054 0.000 1.083 57 S CA -0.705 57.519 58.200 0.040 0.000 0.978 57 S CB 1.269 64.483 63.200 0.024 0.000 1.073 57 S HN 1.005 nan 8.310 nan 0.000 0.491 58 N N 1.579 120.324 118.700 0.074 0.000 3.112 58 N HA 0.409 5.149 4.740 0.000 0.000 0.231 58 N C 0.155 175.699 175.510 0.056 0.000 1.385 58 N CA 0.784 53.886 53.050 0.087 0.000 0.790 58 N CB 0.556 39.128 38.487 0.141 0.000 1.563 58 N HN 1.225 nan 8.380 nan 0.000 0.613 59 G N 2.714 111.509 108.800 -0.008 0.000 2.561 59 G HA2 -0.327 3.634 3.960 0.000 0.000 0.289 59 G HA3 -0.327 3.634 3.960 0.000 0.000 0.289 59 G C -0.073 174.743 174.900 -0.139 0.000 1.169 59 G CA 0.318 45.368 45.100 -0.083 0.000 0.980 59 G HN 0.736 nan 8.290 nan 0.000 0.550 63 S N 1.526 117.293 115.700 0.112 0.000 2.595 63 S HA 1.019 5.489 4.470 0.000 0.000 0.281 63 S C -1.006 173.588 174.600 -0.011 0.000 1.117 63 S CA -0.434 57.799 58.200 0.056 0.000 0.873 63 S CB 2.580 65.814 63.200 0.057 0.000 1.108 63 S HN 1.324 nan 8.310 nan 0.000 0.477 64 A N 1.040 123.848 122.820 -0.020 0.000 2.587 64 A HA 0.935 5.255 4.320 0.000 0.000 0.293 64 A C -0.302 177.289 177.584 0.011 0.000 1.087 64 A CA -0.506 51.502 52.037 -0.049 0.000 0.692 64 A CB 1.398 20.356 19.000 -0.070 0.000 1.291 64 A HN 1.725 nan 8.150 nan 0.000 0.407 65 T N -1.214 113.357 114.554 0.028 0.000 2.907 65 T HA 0.716 5.066 4.350 0.000 0.000 0.292 65 T C -1.170 173.581 174.700 0.085 0.000 1.043 65 T CA -0.621 61.508 62.100 0.049 0.000 1.003 65 T CB 1.426 70.317 68.868 0.037 0.000 1.084 65 T HN 1.566 nan 8.240 nan 0.000 0.483 66 L N 1.618 122.895 121.223 0.089 0.000 2.409 66 L HA 0.678 5.018 4.340 0.000 0.000 0.272 66 L C -1.614 175.320 176.870 0.107 0.000 0.980 66 L CA -0.342 54.565 54.840 0.112 0.000 0.826 66 L CB 2.031 44.156 42.059 0.111 0.000 1.268 66 L HN 0.885 nan 8.230 nan 0.000 0.407 67 D N 3.843 124.322 120.400 0.131 0.000 2.454 67 D HA 0.250 4.890 4.640 0.000 0.000 0.247 67 D C 0.366 176.729 176.300 0.105 0.000 1.129 67 D CA -0.213 53.853 54.000 0.111 0.000 0.877 67 D CB 1.394 42.267 40.800 0.121 0.000 1.082 67 D HN 0.623 nan 8.370 nan 0.000 0.537 68 K N 1.727 122.185 120.400 0.095 0.000 2.283 68 K HA -0.072 4.249 4.320 0.000 0.000 0.202 68 K C 0.895 177.511 176.600 0.027 0.000 1.048 68 K CA 0.646 56.992 56.287 0.097 0.000 0.948 68 K CB 0.544 33.101 32.500 0.096 0.000 0.742 68 K HN 0.438 nan 8.250 nan 0.000 0.458 69 D N 0.847 121.256 120.400 0.015 0.000 2.091 69 D HA -0.103 4.537 4.640 0.000 0.000 0.199 69 D C 1.757 178.030 176.300 -0.044 0.000 0.980 69 D CA 1.141 55.134 54.000 -0.012 0.000 0.831 69 D CB 0.023 40.821 40.800 -0.003 0.000 0.987 69 D HN 0.148 nan 8.370 nan 0.000 0.460 70 A N 0.658 123.458 122.820 -0.033 0.000 2.168 70 A HA -0.089 4.231 4.320 0.000 0.000 0.215 70 A C 0.667 178.175 177.584 -0.126 0.000 1.152 70 A CA 0.380 52.382 52.037 -0.058 0.000 0.716 70 A CB -0.271 18.719 19.000 -0.016 0.000 0.794 70 A HN 0.198 nan 8.150 nan 0.000 0.465 71 K N 0.052 120.338 120.400 -0.190 0.000 3.257 71 K HA -0.212 4.108 4.320 0.000 0.000 0.270 71 K C -0.358 175.948 176.600 -0.489 0.000 0.984 71 K CA 1.082 56.986 56.287 -0.639 0.000 0.739 71 K CB -1.969 29.960 32.500 -0.951 0.000 1.351 71 K HN 0.868 nan 8.250 nan 0.000 0.463 72 H N -0.504 118.498 119.070 -0.113 0.000 2.782 72 H HA 0.366 4.922 4.556 0.000 0.000 0.347 72 H C -1.475 173.957 175.328 0.175 0.000 1.038 72 H CA -0.387 55.684 56.048 0.040 0.000 1.255 72 H CB 2.092 31.858 29.762 0.006 0.000 1.623 72 H HN 0.193 nan 8.280 nan 0.000 0.525 73 S N 3.190 118.780 115.700 -0.184 0.000 2.568 73 S HA 0.591 5.061 4.470 0.000 0.000 0.293 73 S C -0.802 173.727 174.600 -0.118 0.000 1.089 73 S CA -0.385 57.783 58.200 -0.053 0.000 0.945 73 S CB 1.667 65.017 63.200 0.250 0.000 1.077 73 S HN 0.791 nan 8.310 nan 0.000 0.485 74 T N 1.267 115.806 114.554 -0.026 0.000 2.907 74 T HA 0.729 5.079 4.350 0.000 0.000 0.292 74 T C -1.200 173.375 174.700 -0.208 0.000 1.043 74 T CA -0.779 61.288 62.100 -0.055 0.000 1.003 74 T CB 1.399 70.234 68.868 -0.055 0.000 1.084 74 T HN 0.523 nan 8.240 nan 0.000 0.483 75 L N 2.248 123.176 121.223 -0.492 0.000 2.342 75 L HA 0.561 4.901 4.340 0.000 0.000 0.276 75 L C -0.922 175.744 176.870 -0.340 0.000 0.997 75 L CA -0.514 53.907 54.840 -0.699 0.000 0.838 75 L CB 1.154 42.297 42.059 -1.526 0.000 1.224 75 L HN 0.974 nan 8.230 nan 0.000 0.416 76 H N 4.573 123.488 119.070 -0.259 0.000 2.502 76 H HA 0.650 5.206 4.556 0.000 0.000 0.327 76 H C -0.958 174.311 175.328 -0.098 0.000 1.099 76 H CA -0.144 55.811 56.048 -0.155 0.000 1.323 76 H CB 0.973 30.677 29.762 -0.096 0.000 1.450 76 H HN 0.597 nan 8.280 nan 0.000 0.502 77 I N 4.636 124.889 120.570 -0.529 0.000 2.389 77 I HA 0.199 4.369 4.170 0.000 0.000 0.288 77 I C -0.093 175.690 176.117 -0.556 0.000 0.999 77 I CA -0.668 60.422 61.300 -0.350 0.000 1.129 77 I CB 1.863 39.755 38.000 -0.181 0.000 1.288 77 I HN 0.568 nan 8.210 nan 0.000 0.444 78 T N 4.611 118.969 114.554 -0.327 0.000 2.897 78 T HA 0.422 4.772 4.350 0.000 0.000 0.294 78 T C 0.652 175.259 174.700 -0.155 0.000 1.004 78 T CA -0.121 61.870 62.100 -0.182 0.000 1.106 78 T CB 1.213 70.057 68.868 -0.039 0.000 0.949 78 T HN 0.888 nan 8.240 nan 0.000 0.520 79 A N 2.866 125.621 122.820 -0.109 0.000 2.251 79 A HA -0.105 4.215 4.320 0.000 0.000 0.283 79 A C 0.848 178.378 177.584 -0.091 0.000 1.415 79 A CA 0.407 52.395 52.037 -0.082 0.000 0.742 79 A CB -2.389 16.572 19.000 -0.065 0.000 1.151 79 A HN 1.243 nan 8.150 nan 0.000 0.354 80 T N -0.628 113.874 114.554 -0.088 0.000 2.946 80 T HA 0.458 4.808 4.350 0.000 0.000 0.312 80 T C 0.345 175.019 174.700 -0.043 0.000 1.066 80 T CA 0.263 62.324 62.100 -0.064 0.000 1.138 80 T CB 0.790 69.629 68.868 -0.048 0.000 1.014 80 T HN 0.766 nan 8.240 nan 0.000 0.544 81 L N 2.798 124.006 121.223 -0.026 0.000 2.322 81 L HA 0.412 4.752 4.340 0.000 0.000 0.269 81 L C 1.613 178.489 176.870 0.009 0.000 1.012 81 L CA -1.243 53.588 54.840 -0.015 0.000 0.815 81 L CB 1.149 43.197 42.059 -0.018 0.000 1.295 81 L HN 0.530 nan 8.230 nan 0.000 0.438 82 L N 1.058 122.280 121.223 -0.000 0.000 2.034 82 L HA -0.260 4.080 4.340 0.000 0.000 0.217 82 L C 1.669 178.559 176.870 0.032 0.000 1.077 82 L CA 2.022 56.867 54.840 0.007 0.000 0.769 82 L CB -0.494 41.556 42.059 -0.014 0.000 0.890 82 L HN 0.661 nan 8.230 nan 0.000 0.435 83 D N -0.445 119.977 120.400 0.037 0.000 2.392 83 D HA -0.119 4.521 4.640 0.000 0.000 0.228 83 D C 1.398 177.762 176.300 0.107 0.000 1.003 83 D CA 0.704 54.739 54.000 0.058 0.000 0.917 83 D CB -0.256 40.575 40.800 0.051 0.000 0.890 83 D HN 0.491 nan 8.370 nan 0.000 0.532 84 D N -0.224 120.256 120.400 0.135 0.000 2.347 84 D HA -0.045 4.595 4.640 0.000 0.000 0.215 84 D C 0.250 176.704 176.300 0.257 0.000 0.976 84 D CA 0.407 54.556 54.000 0.249 0.000 0.884 84 D CB -0.191 40.743 40.800 0.223 0.000 0.915 84 D HN 0.023 nan 8.370 nan 0.000 0.526 85 T N 1.770 116.413 114.554 0.147 0.000 2.695 85 T HA 0.331 4.682 4.350 0.000 0.000 0.264 85 T C 0.250 175.005 174.700 0.092 0.000 0.993 85 T CA 0.176 62.349 62.100 0.121 0.000 1.248 85 T CB 0.024 68.934 68.868 0.070 0.000 0.946 85 T HN 0.150 nan 8.240 nan 0.000 0.526 86 A N 3.613 126.500 122.820 0.113 0.000 2.467 86 A HA 0.745 5.065 4.320 0.000 0.000 0.301 86 A C -0.464 177.109 177.584 -0.019 0.000 1.126 86 A CA -0.958 51.047 52.037 -0.054 0.000 0.632 86 A CB 1.077 19.888 19.000 -0.314 0.000 1.331 86 A HN 0.461 nan 8.150 nan 0.000 0.482 87 T N 0.868 115.336 114.554 -0.143 0.000 2.797 87 T HA 0.635 4.985 4.350 0.000 0.000 0.279 87 T C -1.608 173.016 174.700 -0.126 0.000 0.991 87 T CA 0.245 62.341 62.100 -0.008 0.000 0.979 87 T CB 0.399 69.272 68.868 0.009 0.000 0.943 87 T HN 0.341 nan 8.240 nan 0.000 0.444 88 Y N 2.220 122.609 120.300 0.149 0.000 2.352 88 Y HA 0.602 5.152 4.550 0.000 0.000 0.339 88 Y C 0.183 176.268 175.900 0.308 0.000 0.992 88 Y CA -1.174 57.068 58.100 0.236 0.000 1.100 88 Y CB 0.983 39.574 38.460 0.218 0.000 1.192 88 Y HN 0.458 nan 8.280 nan 0.000 0.458 89 I N 3.178 123.997 120.570 0.415 0.000 2.406 89 I HA 0.270 4.441 4.170 0.000 0.000 0.290 89 I C -0.710 175.414 176.117 0.012 0.000 0.999 89 I CA -0.711 60.736 61.300 0.245 0.000 1.124 89 I CB 1.387 39.539 38.000 0.254 0.000 1.289 89 I HN 0.590 nan 8.210 nan 0.000 0.441 90 c N 7.944 126.350 118.600 -0.323 0.000 2.394 90 c HA 0.639 5.209 4.570 0.000 0.000 0.362 90 c C 0.064 173.894 174.090 -0.432 0.000 1.268 90 c CA -0.132 55.722 56.329 -0.793 0.000 1.828 90 c CB -0.400 41.591 42.510 -0.865 0.000 2.442 90 c HN 0.556 nan 8.230 nan 0.000 0.549 91 V N 7.318 126.943 119.914 -0.483 0.000 2.531 91 V HA 0.478 4.598 4.120 0.000 0.000 0.301 91 V C -0.279 175.511 176.094 -0.507 0.000 1.034 91 V CA -0.542 61.477 62.300 -0.470 0.000 0.865 91 V CB 1.508 33.049 31.823 -0.470 0.000 0.995 91 V HN 0.660 nan 8.190 nan 0.000 0.424 92 V N 3.476 123.091 119.914 -0.498 0.000 2.398 92 V HA 0.767 4.887 4.120 0.000 0.000 0.286 92 V C 0.777 176.593 176.094 -0.463 0.000 1.026 92 V CA -0.191 61.767 62.300 -0.571 0.000 0.868 92 V CB 1.726 33.133 31.823 -0.693 0.000 0.982 92 V HN 0.995 nan 8.190 nan 0.000 0.443 93 G N 2.180 110.542 108.800 -0.730 0.000 2.371 93 G HA2 0.528 4.488 3.960 0.000 0.000 0.326 93 G HA3 0.528 4.488 3.960 0.000 0.000 0.326 93 G C 0.045 174.730 174.900 -0.357 0.000 1.127 93 G CA -0.374 44.391 45.100 -0.559 0.000 0.885 93 G HN 0.815 nan 8.290 nan 0.000 0.477 94 D N 0.047 120.395 120.400 -0.087 0.000 2.369 94 D HA 0.111 4.751 4.640 0.000 0.000 0.211 94 D C 0.735 177.041 176.300 0.010 0.000 1.077 94 D CA -0.066 53.905 54.000 -0.048 0.000 0.842 94 D CB 0.586 41.387 40.800 0.003 0.000 0.947 94 D HN 0.115 nan 8.370 nan 0.000 0.509 95 R N -0.621 119.909 120.500 0.049 0.000 2.808 95 R HA 0.604 4.945 4.340 0.000 0.000 0.272 95 R C 0.801 177.172 176.300 0.119 0.000 0.995 95 R CA -0.636 55.505 56.100 0.068 0.000 0.917 95 R CB 1.291 31.624 30.300 0.054 0.000 1.217 95 R HN 0.016 nan 8.270 nan 0.000 0.471 96 G N 0.006 108.854 108.800 0.079 0.000 3.210 96 G HA2 0.026 3.986 3.960 0.000 0.000 0.220 96 G HA3 0.026 3.986 3.960 0.000 0.000 0.220 96 G C 0.181 175.093 174.900 0.019 0.000 1.200 96 G CA 0.434 45.565 45.100 0.052 0.000 0.834 96 G HN 0.520 nan 8.290 nan 0.000 0.524 97 S N -2.411 113.310 115.700 0.034 0.000 2.776 97 S HA 0.647 5.118 4.470 0.000 0.000 0.292 97 S C 1.075 175.693 174.600 0.031 0.000 1.187 97 S CA 0.215 58.427 58.200 0.020 0.000 0.834 97 S CB 1.152 64.362 63.200 0.016 0.000 1.199 97 S HN 0.464 nan 8.310 nan 0.000 0.514 98 A N 0.079 122.912 122.820 0.022 0.000 2.172 98 A HA 0.245 4.566 4.320 0.000 0.000 0.216 98 A C 1.755 179.355 177.584 0.027 0.000 1.154 98 A CA 0.646 52.699 52.037 0.025 0.000 0.701 98 A CB -1.102 17.909 19.000 0.018 0.000 0.789 98 A HN 0.749 nan 8.150 nan 0.000 0.465 99 L N -0.504 120.735 121.223 0.026 0.000 2.549 99 L HA 0.005 4.345 4.340 0.000 0.000 0.229 99 L C 1.655 178.544 176.870 0.032 0.000 1.158 99 L CA 0.055 54.911 54.840 0.025 0.000 0.842 99 L CB -0.599 41.473 42.059 0.023 0.000 0.952 99 L HN 0.470 nan 8.230 nan 0.000 0.452 104 L N 3.107 124.244 121.223 -0.143 0.000 2.292 104 L HA 0.457 4.798 4.340 0.000 0.000 0.284 104 L C 0.166 176.810 176.870 -0.377 0.000 1.065 104 L CA -0.554 54.142 54.840 -0.240 0.000 0.806 104 L CB 0.808 42.702 42.059 -0.276 0.000 1.175 104 L HN 0.338 nan 8.230 nan 0.000 0.431 105 H N 4.094 122.967 119.070 -0.329 0.000 2.581 105 H HA 0.302 4.858 4.556 0.000 0.000 0.308 105 H C -0.978 174.173 175.328 -0.295 0.000 1.040 105 H CA -0.429 55.502 56.048 -0.197 0.000 1.231 105 H CB 1.059 30.728 29.762 -0.154 0.000 1.396 105 H HN 0.332 nan 8.280 nan 0.000 0.467 106 F N 1.212 121.162 119.950 0.000 0.000 2.408 106 F HA 0.299 4.826 4.527 0.000 0.000 0.344 106 F C 1.360 177.151 175.800 -0.016 0.000 1.112 106 F CA -0.449 57.539 58.000 -0.020 0.000 1.096 106 F CB 1.341 40.323 39.000 -0.030 0.000 1.129 106 F HN 0.513 nan 8.300 nan 0.000 0.486 107 G N 0.966 109.839 108.800 0.122 0.000 2.572 107 G HA2 0.411 4.372 3.960 0.000 0.000 0.261 107 G HA3 0.411 4.372 3.960 0.000 0.000 0.261 107 G C 0.487 175.456 174.900 0.116 0.000 1.197 107 G CA -0.275 44.872 45.100 0.079 0.000 0.870 107 G HN 0.875 nan 8.290 nan 0.000 0.548 108 A N -0.159 122.713 122.820 0.087 0.000 2.238 108 A HA 0.557 4.877 4.320 0.000 0.000 0.208 108 A C 1.502 179.136 177.584 0.083 0.000 1.177 108 A CA 1.207 53.288 52.037 0.073 0.000 0.804 108 A CB -0.989 18.047 19.000 0.059 0.000 0.823 108 A HN 2.540 nan 8.150 nan 0.000 0.482 109 G N -1.948 106.917 108.800 0.108 0.000 2.781 109 G HA2 0.012 3.972 3.960 0.000 0.000 0.683 109 G HA3 0.012 3.972 3.960 0.000 0.000 0.683 109 G C -0.388 174.611 174.900 0.166 0.000 1.390 109 G CA -0.298 44.890 45.100 0.147 0.000 0.850 109 G HN 0.700 nan 8.290 nan 0.000 0.557 110 T N 0.954 115.645 114.554 0.228 0.000 2.840 110 T HA 0.539 4.889 4.350 0.000 0.000 0.287 110 T C 0.264 175.100 174.700 0.228 0.000 0.991 110 T CA -0.108 62.120 62.100 0.214 0.000 0.964 110 T CB 1.529 70.541 68.868 0.241 0.000 0.954 110 T HN 0.865 nan 8.240 nan 0.000 0.438 111 Q N 3.679 123.575 119.800 0.160 0.000 2.288 111 Q HA 0.584 4.924 4.340 0.000 0.000 0.258 111 Q C -1.129 174.964 176.000 0.154 0.000 0.957 111 Q CA -0.673 55.219 55.803 0.148 0.000 0.919 111 Q CB 0.607 29.403 28.738 0.096 0.000 1.185 111 Q HN 0.504 nan 8.270 nan 0.000 0.408 112 L N 5.583 126.923 121.223 0.195 0.000 2.356 112 L HA 0.593 4.933 4.340 0.000 0.000 0.277 112 L C -1.637 175.311 176.870 0.131 0.000 0.996 112 L CA -0.529 54.406 54.840 0.160 0.000 0.822 112 L CB 1.640 43.817 42.059 0.198 0.000 1.256 112 L HN 0.809 nan 8.230 nan 0.000 0.413 113 I N 5.593 126.214 120.570 0.085 0.000 2.404 113 I HA 0.450 4.621 4.170 0.000 0.000 0.293 113 I C -0.799 175.348 176.117 0.050 0.000 0.992 113 I CA -0.948 60.392 61.300 0.066 0.000 1.149 113 I CB 1.988 40.020 38.000 0.053 0.000 1.315 113 I HN 0.293 nan 8.210 nan 0.000 0.446 114 V N 6.828 126.769 119.914 0.045 0.000 2.417 114 V HA 0.350 4.471 4.120 0.000 0.000 0.291 114 V C 0.180 176.282 176.094 0.012 0.000 1.024 114 V CA -0.715 61.600 62.300 0.026 0.000 0.861 114 V CB 1.771 33.610 31.823 0.026 0.000 0.985 114 V HN 0.392 nan 8.190 nan 0.000 0.436 115 I N 7.962 128.535 120.570 0.005 0.000 2.396 115 I HA 0.298 4.468 4.170 0.000 0.000 0.289 115 I C -2.008 174.096 176.117 -0.021 0.000 1.056 115 I CA -2.668 58.630 61.300 -0.003 0.000 1.365 115 I CB 1.091 39.093 38.000 0.003 0.000 1.407 115 I HN 0.400 nan 8.210 nan 0.000 0.509 116 P HA 0.133 nan 4.420 nan 0.000 0.279 116 P C -0.514 176.743 177.300 -0.072 0.000 1.239 116 P CA -0.421 62.642 63.100 -0.062 0.000 0.789 116 P CB 1.206 32.854 31.700 -0.087 0.000 0.933 117 D N 2.766 123.122 120.400 -0.073 0.000 2.317 117 D HA 0.185 4.826 4.640 0.000 0.000 0.252 117 D C -0.270 175.966 176.300 -0.106 0.000 1.174 117 D CA -0.077 53.879 54.000 -0.072 0.000 0.866 117 D CB 0.399 41.166 40.800 -0.056 0.000 1.127 117 D HN 0.110 nan 8.370 nan 0.000 0.467 118 I N 4.365 124.872 120.570 -0.106 0.000 2.312 118 I HA 0.066 4.237 4.170 0.000 0.000 0.290 118 I C 1.250 177.308 176.117 -0.098 0.000 1.008 118 I CA -0.322 60.893 61.300 -0.142 0.000 1.226 118 I CB 1.391 39.297 38.000 -0.156 0.000 1.371 118 I HN 0.421 nan 8.210 nan 0.000 0.468 119 Q N 4.841 124.580 119.800 -0.102 0.000 2.033 119 Q HA 0.038 4.378 4.340 0.000 0.000 0.196 119 Q C 0.118 176.101 176.000 -0.029 0.000 0.970 119 Q CA 1.680 57.452 55.803 -0.053 0.000 0.828 119 Q CB 0.214 28.929 28.738 -0.038 0.000 0.895 119 Q HN 0.602 nan 8.270 nan 0.000 0.440 120 N N 0.842 119.528 118.700 -0.024 0.000 2.776 120 N HA 0.294 5.034 4.740 0.000 0.000 0.245 120 N C -2.746 172.771 175.510 0.013 0.000 1.121 120 N CA -1.240 51.819 53.050 0.015 0.000 0.852 120 N CB 1.533 40.055 38.487 0.058 0.000 1.142 120 N HN 0.038 nan 8.380 nan 0.000 0.514 121 P HA 0.038 nan 4.420 nan 0.000 0.263 121 P C -0.666 176.654 177.300 0.033 0.000 1.195 121 P CA 0.280 63.382 63.100 0.002 0.000 0.762 121 P CB 0.631 32.340 31.700 0.015 0.000 0.799 122 D N 3.475 123.904 120.400 0.047 0.000 2.772 122 D HA 0.184 4.824 4.640 0.000 0.000 0.326 122 D C -2.439 173.914 176.300 0.088 0.000 1.207 122 D CA -2.173 51.866 54.000 0.066 0.000 0.777 122 D CB 0.197 41.044 40.800 0.079 0.000 1.169 122 D HN 0.146 nan 8.370 nan 0.000 0.506 123 P HA 0.337 nan 4.420 nan 0.000 0.264 123 P C -0.838 176.518 177.300 0.093 0.000 1.193 123 P CA -0.067 63.109 63.100 0.128 0.000 0.763 123 P CB 1.243 33.056 31.700 0.188 0.000 0.810 124 A N 3.037 125.875 122.820 0.031 0.000 2.589 124 A HA 0.550 4.870 4.320 0.000 0.000 0.296 124 A C -1.346 175.973 177.584 -0.441 0.000 1.062 124 A CA -0.579 51.295 52.037 -0.272 0.000 0.686 124 A CB 1.444 20.268 19.000 -0.293 0.000 1.282 124 A HN 0.242 nan 8.150 nan 0.000 0.404 125 V N 2.265 121.714 119.914 -0.775 0.000 2.357 125 V HA 0.506 4.626 4.120 0.000 0.000 0.284 125 V C -1.250 174.537 176.094 -0.511 0.000 1.018 125 V CA -0.296 61.684 62.300 -0.534 0.000 0.841 125 V CB 0.562 32.090 31.823 -0.493 0.000 0.991 125 V HN 0.725 nan 8.190 nan 0.000 0.437 126 Y N 2.317 122.640 120.300 0.038 0.000 2.446 126 Y HA 0.566 5.117 4.550 0.000 0.000 0.338 126 Y C 0.299 176.257 175.900 0.096 0.000 1.055 126 Y CA -0.809 57.322 58.100 0.051 0.000 1.101 126 Y CB 1.532 40.036 38.460 0.075 0.000 1.221 126 Y HN 0.569 nan 8.280 nan 0.000 0.460 127 Q N 2.351 122.295 119.800 0.240 0.000 2.278 127 Q HA 0.594 4.934 4.340 0.000 0.000 0.257 127 Q C -2.010 174.088 176.000 0.162 0.000 0.928 127 Q CA -0.715 55.198 55.803 0.183 0.000 0.932 127 Q CB 0.700 29.514 28.738 0.126 0.000 1.221 127 Q HN 0.642 nan 8.270 nan 0.000 0.434 128 L N 3.594 124.909 121.223 0.153 0.000 2.341 128 L HA 0.564 4.904 4.340 0.000 0.000 0.278 128 L C -0.353 176.570 176.870 0.088 0.000 1.005 128 L CA -0.371 54.532 54.840 0.106 0.000 0.818 128 L CB 1.839 43.957 42.059 0.098 0.000 1.259 128 L HN 0.597 nan 8.230 nan 0.000 0.418 129 R N 0.499 121.037 120.500 0.063 0.000 2.486 129 R HA 0.354 4.694 4.340 0.000 0.000 0.286 129 R C -0.733 175.586 176.300 0.031 0.000 0.999 129 R CA -0.891 55.240 56.100 0.052 0.000 0.993 129 R CB 0.950 31.277 30.300 0.046 0.000 1.084 129 R HN 0.531 nan 8.270 nan 0.000 0.487 130 D N 0.397 120.811 120.400 0.024 0.000 2.425 130 D HA -0.052 4.588 4.640 0.000 0.000 0.247 130 D C 0.910 177.213 176.300 0.004 0.000 1.147 130 D CA 0.307 54.309 54.000 0.004 0.000 0.879 130 D CB 1.100 41.898 40.800 -0.003 0.000 1.179 130 D HN 0.503 nan 8.370 nan 0.000 0.456 131 S N 3.425 119.123 115.700 -0.003 0.000 2.402 131 S HA -0.151 4.319 4.470 0.000 0.000 0.229 131 S C 1.504 176.103 174.600 -0.002 0.000 1.021 131 S CA 0.807 59.006 58.200 -0.002 0.000 0.974 131 S CB -0.068 63.128 63.200 -0.007 0.000 0.800 131 S HN 0.504 nan 8.310 nan 0.000 0.484 132 K N 0.904 121.301 120.400 -0.005 0.000 2.029 132 K HA 0.188 4.508 4.320 0.000 0.000 0.205 132 K C 0.855 177.456 176.600 0.002 0.000 1.042 132 K CA 0.972 57.256 56.287 -0.004 0.000 0.949 132 K CB -0.134 32.362 32.500 -0.008 0.000 0.740 132 K HN 0.282 nan 8.250 nan 0.000 0.442 133 S N 0.832 116.534 115.700 0.003 0.000 2.532 133 S HA 0.096 4.566 4.470 0.000 0.000 0.318 133 S C 0.512 175.123 174.600 0.017 0.000 1.083 133 S CA -0.764 57.442 58.200 0.010 0.000 1.131 133 S CB 0.883 64.090 63.200 0.011 0.000 0.973 133 S HN 0.283 nan 8.310 nan 0.000 0.468 134 S N 2.770 118.481 115.700 0.019 0.000 2.603 134 S HA -0.041 4.429 4.470 0.000 0.000 0.229 134 S C 0.647 175.267 174.600 0.034 0.000 0.972 134 S CA 0.638 58.853 58.200 0.025 0.000 0.935 134 S CB -0.387 62.825 63.200 0.022 0.000 0.769 134 S HN 0.825 nan 8.310 nan 0.000 0.536 135 D N 0.065 120.486 120.400 0.036 0.000 2.369 135 D HA 0.169 4.809 4.640 0.000 0.000 0.211 135 D C 0.210 176.546 176.300 0.060 0.000 1.077 135 D CA -0.145 53.883 54.000 0.046 0.000 0.842 135 D CB 0.009 40.833 40.800 0.041 0.000 0.947 135 D HN 0.268 nan 8.370 nan 0.000 0.509 136 K N 0.624 121.057 120.400 0.055 0.000 2.185 136 K HA 0.564 4.885 4.320 0.000 0.000 0.269 136 K C -0.458 176.187 176.600 0.075 0.000 0.987 136 K CA -0.530 55.798 56.287 0.067 0.000 0.865 136 K CB 1.859 34.385 32.500 0.043 0.000 1.090 136 K HN 0.189 nan 8.250 nan 0.000 0.450 137 S N -0.147 115.624 115.700 0.118 0.000 2.618 137 S HA 0.655 5.125 4.470 0.000 0.000 0.277 137 S C -0.480 174.242 174.600 0.204 0.000 1.138 137 S CA -0.912 57.370 58.200 0.137 0.000 0.844 137 S CB 1.378 64.663 63.200 0.142 0.000 1.127 137 S HN 0.341 nan 8.310 nan 0.000 0.474 138 V N -2.203 117.833 119.914 0.203 0.000 2.960 138 V HA 0.860 4.980 4.120 0.000 0.000 0.315 138 V C -0.352 175.938 176.094 0.326 0.000 1.087 138 V CA -0.910 61.568 62.300 0.297 0.000 0.982 138 V CB 0.805 32.749 31.823 0.202 0.000 1.039 138 V HN 1.150 nan 8.190 nan 0.000 0.437 139 c N 3.120 121.974 118.600 0.424 0.000 2.376 139 c HA 0.803 5.373 4.570 0.000 0.000 0.335 139 c C -0.250 174.152 174.090 0.521 0.000 1.229 139 c CA -0.391 56.195 56.329 0.429 0.000 1.867 139 c CB 0.619 43.397 42.510 0.447 0.000 2.319 139 c HN 0.904 nan 8.230 nan 0.000 0.515 140 L N 3.839 125.319 121.223 0.429 0.000 2.342 140 L HA 0.595 4.935 4.340 0.000 0.000 0.276 140 L C -0.969 176.075 176.870 0.289 0.000 0.997 140 L CA -0.193 54.883 54.840 0.393 0.000 0.838 140 L CB 0.515 42.777 42.059 0.339 0.000 1.224 140 L HN 0.624 nan 8.230 nan 0.000 0.416 141 F N 4.753 124.657 119.950 -0.077 0.000 2.404 141 F HA 0.695 5.222 4.527 0.000 0.000 0.358 141 F C -0.037 175.835 175.800 0.121 0.000 1.120 141 F CA -0.152 57.635 58.000 -0.355 0.000 1.144 141 F CB 0.932 39.242 39.000 -1.150 0.000 1.133 141 F HN 0.594 nan 8.300 nan 0.000 0.495 142 T N 3.737 118.332 114.554 0.068 0.000 2.864 142 T HA 0.411 4.761 4.350 0.000 0.000 0.299 142 T C -0.829 173.827 174.700 -0.072 0.000 1.166 142 T CA -0.298 61.803 62.100 0.002 0.000 1.007 142 T CB 1.068 70.025 68.868 0.148 0.000 1.219 142 T HN 0.558 nan 8.240 nan 0.000 0.506 143 D N -0.082 120.177 120.400 -0.235 0.000 3.076 143 D HA -0.136 4.504 4.640 0.000 0.000 0.218 143 D C -0.088 176.087 176.300 -0.209 0.000 1.156 143 D CA 1.477 55.373 54.000 -0.174 0.000 0.921 143 D CB -2.241 38.589 40.800 0.050 0.000 1.113 143 D HN 0.514 nan 8.370 nan 0.000 0.418 144 F N 0.668 120.436 119.950 -0.303 0.000 2.380 144 F HA 0.521 5.048 4.527 0.000 0.000 0.325 144 F C 0.977 176.671 175.800 -0.177 0.000 1.136 144 F CA -1.307 56.535 58.000 -0.262 0.000 1.171 144 F CB 0.585 39.316 39.000 -0.448 0.000 1.230 144 F HN -0.171 nan 8.300 nan 0.000 0.554 145 D N -0.194 120.246 120.400 0.068 0.000 2.388 145 D HA 0.220 4.860 4.640 0.000 0.000 0.254 145 D C 0.427 176.779 176.300 0.087 0.000 1.111 145 D CA -0.849 53.149 54.000 -0.004 0.000 0.993 145 D CB 1.323 42.120 40.800 -0.006 0.000 1.118 145 D HN 0.485 nan 8.370 nan 0.000 0.502 146 S N -0.670 115.044 115.700 0.024 0.000 2.555 146 S HA -0.117 4.354 4.470 0.000 0.000 0.230 146 S C 1.572 176.221 174.600 0.082 0.000 0.978 146 S CA 0.335 58.567 58.200 0.053 0.000 0.934 146 S CB -0.308 62.893 63.200 0.002 0.000 0.766 146 S HN 0.483 nan 8.310 nan 0.000 0.533 147 Q N 0.692 120.537 119.800 0.075 0.000 2.234 147 Q HA -0.048 4.292 4.340 0.000 0.000 0.206 147 Q C 0.185 176.239 176.000 0.089 0.000 0.980 147 Q CA 0.774 56.619 55.803 0.070 0.000 0.869 147 Q CB -0.085 28.687 28.738 0.057 0.000 0.912 147 Q HN 0.313 nan 8.270 nan 0.000 0.436 148 T N 1.750 116.384 114.554 0.133 0.000 2.780 148 T HA 0.190 4.541 4.350 0.000 0.000 0.294 148 T C -0.257 174.507 174.700 0.105 0.000 0.949 148 T CA -0.418 61.747 62.100 0.108 0.000 1.074 148 T CB 0.539 69.458 68.868 0.085 0.000 0.910 148 T HN 0.080 nan 8.240 nan 0.000 0.501 149 N N 2.156 120.896 118.700 0.066 0.000 2.399 149 N HA 0.402 5.142 4.740 0.000 0.000 0.295 149 N C -0.826 174.721 175.510 0.061 0.000 1.048 149 N CA -0.456 52.640 53.050 0.076 0.000 0.886 149 N CB 1.970 40.498 38.487 0.068 0.000 1.185 149 N HN 0.250 nan 8.380 nan 0.000 0.487 150 V N 1.877 121.846 119.914 0.092 0.000 2.364 150 V HA 0.243 4.363 4.120 0.000 0.000 0.272 150 V C 0.540 176.702 176.094 0.114 0.000 1.036 150 V CA -0.512 61.863 62.300 0.126 0.000 0.880 150 V CB 0.780 32.726 31.823 0.205 0.000 0.991 150 V HN 0.565 nan 8.190 nan 0.000 0.460 151 S N 4.001 119.756 115.700 0.092 0.000 2.632 151 S HA 0.355 4.825 4.470 0.000 0.000 0.267 151 S C 0.094 174.720 174.600 0.043 0.000 1.276 151 S CA -0.643 57.591 58.200 0.056 0.000 0.998 151 S CB 1.051 64.272 63.200 0.034 0.000 0.953 151 S HN 0.705 nan 8.310 nan 0.000 0.547 152 Q N 0.881 120.690 119.800 0.014 0.000 2.308 152 Q HA 0.224 4.564 4.340 0.000 0.000 0.207 152 Q C 0.243 176.207 176.000 -0.061 0.000 1.035 152 Q CA -0.140 55.653 55.803 -0.017 0.000 1.008 152 Q CB 0.568 29.296 28.738 -0.016 0.000 1.168 152 Q HN 0.667 nan 8.270 nan 0.000 0.565 153 S N 0.241 115.878 115.700 -0.105 0.000 2.481 153 S HA 0.145 4.615 4.470 0.000 0.000 0.282 153 S C 0.729 175.250 174.600 -0.133 0.000 1.243 153 S CA 0.293 58.395 58.200 -0.163 0.000 1.078 153 S CB -0.128 62.918 63.200 -0.257 0.000 0.916 153 S HN 0.518 nan 8.310 nan 0.000 0.495 154 K N 3.303 123.634 120.400 -0.114 0.000 2.611 154 K HA 0.154 4.474 4.320 0.000 0.000 0.193 154 K C 0.056 176.592 176.600 -0.108 0.000 1.026 154 K CA 0.881 57.114 56.287 -0.091 0.000 1.063 154 K CB -0.722 31.737 32.500 -0.069 0.000 0.839 154 K HN 0.848 nan 8.250 nan 0.000 0.505 155 D N -3.519 116.789 120.400 -0.154 0.000 2.579 155 D HA 0.320 4.960 4.640 0.000 0.000 0.257 155 D C 0.547 176.708 176.300 -0.232 0.000 1.176 155 D CA -0.090 53.804 54.000 -0.177 0.000 0.914 155 D CB 1.929 42.613 40.800 -0.193 0.000 1.431 155 D HN -0.131 nan 8.370 nan 0.000 0.454 156 S N -0.287 115.282 115.700 -0.220 0.000 2.524 156 S HA 0.067 4.537 4.470 0.000 0.000 0.216 156 S C 0.285 174.666 174.600 -0.365 0.000 0.987 156 S CA 0.478 58.537 58.200 -0.235 0.000 0.909 156 S CB 0.095 63.210 63.200 -0.142 0.000 0.781 156 S HN 0.422 nan 8.310 nan 0.000 0.521 157 D N 0.537 120.687 120.400 -0.417 0.000 2.469 157 D HA 0.242 4.882 4.640 0.000 0.000 0.213 157 D C -0.336 175.504 176.300 -0.767 0.000 1.135 157 D CA 0.205 53.913 54.000 -0.488 0.000 0.834 157 D CB 1.236 41.884 40.800 -0.253 0.000 1.009 157 D HN 0.188 nan 8.370 nan 0.000 0.507 158 V N 1.442 120.878 119.914 -0.797 0.000 2.472 158 V HA 0.298 4.418 4.120 0.000 0.000 0.290 158 V C -0.766 174.705 176.094 -1.038 0.000 1.037 158 V CA -0.583 61.221 62.300 -0.826 0.000 0.908 158 V CB 1.164 32.694 31.823 -0.489 0.000 0.985 158 V HN -0.041 nan 8.190 nan 0.000 0.454 159 Y N 4.262 124.090 120.300 -0.787 0.000 2.376 159 Y HA 0.737 5.287 4.550 0.000 0.000 0.340 159 Y C -0.095 175.346 175.900 -0.764 0.000 0.965 159 Y CA -0.777 56.770 58.100 -0.921 0.000 1.078 159 Y CB 1.801 39.257 38.460 -1.674 0.000 1.193 159 Y HN 0.406 nan 8.280 nan 0.000 0.452 160 I N 2.914 123.307 120.570 -0.295 0.000 2.512 160 I HA 0.262 4.432 4.170 0.000 0.000 0.287 160 I C -0.224 175.922 176.117 0.049 0.000 1.069 160 I CA -0.760 60.474 61.300 -0.110 0.000 1.056 160 I CB 2.289 40.216 38.000 -0.122 0.000 1.229 160 I HN 0.691 nan 8.210 nan 0.000 0.429 161 T N 0.464 115.137 114.554 0.197 0.000 2.849 161 T HA 0.280 4.631 4.350 0.000 0.000 0.284 161 T C -0.155 174.678 174.700 0.221 0.000 1.004 161 T CA -0.563 61.674 62.100 0.229 0.000 1.021 161 T CB 1.706 70.754 68.868 0.301 0.000 1.013 161 T HN 0.435 nan 8.240 nan 0.000 0.527 162 D N 0.020 120.530 120.400 0.184 0.000 2.383 162 D HA 0.225 4.865 4.640 0.000 0.000 0.248 162 D C 0.254 176.680 176.300 0.211 0.000 1.170 162 D CA -0.636 53.471 54.000 0.178 0.000 0.977 162 D CB 0.765 41.644 40.800 0.132 0.000 1.120 162 D HN 0.743 nan 8.370 nan 0.000 0.481 163 K N -0.307 120.226 120.400 0.223 0.000 2.380 163 K HA 0.339 4.659 4.320 0.000 0.000 0.267 163 K C -0.634 176.054 176.600 0.147 0.000 0.990 163 K CA -0.668 55.772 56.287 0.254 0.000 0.946 163 K CB 0.675 33.373 32.500 0.330 0.000 0.937 163 K HN 0.292 nan 8.250 nan 0.000 0.491 164 C N 1.829 121.185 119.300 0.093 0.000 2.985 164 C HA 0.459 4.920 4.460 0.000 0.000 0.332 164 C C -1.138 173.833 174.990 -0.032 0.000 1.164 164 C CA -0.602 58.441 59.018 0.042 0.000 1.347 164 C CB 1.199 28.980 27.740 0.068 0.000 1.764 164 C HN 0.684 nan 8.230 nan 0.000 0.489 165 V N 5.453 125.341 119.914 -0.044 0.000 2.472 165 V HA 0.703 4.823 4.120 0.000 0.000 0.290 165 V C -0.200 175.861 176.094 -0.056 0.000 1.037 165 V CA -0.499 61.749 62.300 -0.087 0.000 0.908 165 V CB 1.134 32.906 31.823 -0.086 0.000 0.985 165 V HN 0.852 nan 8.190 nan 0.000 0.454 166 L N 0.496 121.679 121.223 -0.067 0.000 2.365 166 L HA 0.858 5.198 4.340 0.000 0.000 0.273 166 L C -0.749 176.098 176.870 -0.038 0.000 1.000 166 L CA -0.450 54.373 54.840 -0.029 0.000 0.819 166 L CB 1.796 43.857 42.059 0.002 0.000 1.284 166 L HN 0.471 nan 8.230 nan 0.000 0.418 167 D N 3.754 124.145 120.400 -0.015 0.000 2.392 167 D HA 0.399 5.040 4.640 0.000 0.000 0.228 167 D C -0.710 175.614 176.300 0.040 0.000 1.074 167 D CA -0.200 53.795 54.000 -0.007 0.000 0.838 167 D CB 1.283 42.074 40.800 -0.015 0.000 1.067 167 D HN 0.697 nan 8.370 nan 0.000 0.511 168 M N 5.106 124.764 119.600 0.097 0.000 2.974 168 M HA 0.176 4.656 4.480 0.000 0.000 0.301 168 M C 1.598 177.946 176.300 0.080 0.000 1.409 168 M CA -0.564 54.800 55.300 0.107 0.000 1.515 168 M CB 0.669 33.371 32.600 0.169 0.000 1.163 168 M HN 0.138 nan 8.290 nan 0.000 0.520 169 R N 0.413 120.940 120.500 0.045 0.000 2.134 169 R HA -0.184 4.156 4.340 0.000 0.000 0.248 169 R C 2.239 178.558 176.300 0.033 0.000 1.143 169 R CA 2.228 58.346 56.100 0.031 0.000 0.957 169 R CB -1.101 29.211 30.300 0.019 0.000 0.867 169 R HN 0.691 nan 8.270 nan 0.000 0.441 170 S N 0.472 116.189 115.700 0.028 0.000 2.383 170 S HA -0.056 4.414 4.470 0.000 0.000 0.227 170 S C 2.005 176.620 174.600 0.025 0.000 1.026 170 S CA 0.926 59.138 58.200 0.019 0.000 0.981 170 S CB -0.190 63.015 63.200 0.008 0.000 0.818 170 S HN 0.243 nan 8.310 nan 0.000 0.472 171 M N 1.140 120.764 119.600 0.039 0.000 2.618 171 M HA 0.141 4.621 4.480 0.000 0.000 0.240 171 M C 0.058 176.417 176.300 0.098 0.000 1.123 171 M CA 0.425 55.753 55.300 0.046 0.000 1.060 171 M CB -0.644 31.962 32.600 0.011 0.000 1.535 171 M HN 0.117 nan 8.290 nan 0.000 0.507 172 D N 1.130 121.584 120.400 0.090 0.000 2.689 172 D HA -0.214 4.426 4.640 0.000 0.000 0.237 172 D C -1.204 175.174 176.300 0.130 0.000 1.148 172 D CA 0.787 54.834 54.000 0.079 0.000 0.656 172 D CB -0.925 39.904 40.800 0.047 0.000 1.050 172 D HN 0.378 nan 8.370 nan 0.000 0.426 173 F N 0.454 120.386 119.950 -0.029 0.000 2.518 173 F HA 0.498 5.025 4.527 0.000 0.000 0.323 173 F C -0.519 175.256 175.800 -0.043 0.000 1.129 173 F CA -0.685 57.293 58.000 -0.036 0.000 0.920 173 F CB 1.137 40.116 39.000 -0.035 0.000 1.160 173 F HN -0.256 nan 8.300 nan 0.000 0.440 174 K N 3.782 123.735 120.400 -0.746 0.000 2.318 174 K HA 0.729 5.050 4.320 0.000 0.000 0.249 174 K C -1.288 174.831 176.600 -0.802 0.000 0.942 174 K CA -1.034 54.925 56.287 -0.548 0.000 0.808 174 K CB 2.216 34.532 32.500 -0.307 0.000 1.189 174 K HN 0.634 nan 8.250 nan 0.000 0.428 175 S N 1.207 116.630 115.700 -0.462 0.000 2.536 175 S HA 0.399 4.869 4.470 0.000 0.000 0.271 175 S C -0.926 173.467 174.600 -0.344 0.000 1.134 175 S CA -1.113 56.846 58.200 -0.401 0.000 0.897 175 S CB 1.131 64.208 63.200 -0.205 0.000 1.094 175 S HN 0.473 nan 8.310 nan 0.000 0.473 176 N N 1.789 120.167 118.700 -0.536 0.000 2.513 176 N HA 0.677 5.418 4.740 0.000 0.000 0.274 176 N C -0.378 174.728 175.510 -0.674 0.000 1.189 176 N CA -0.016 52.613 53.050 -0.702 0.000 0.975 176 N CB 1.496 39.228 38.487 -1.258 0.000 1.157 176 N HN 0.981 nan 8.380 nan 0.000 0.465 177 S N -1.255 114.268 115.700 -0.295 0.000 2.552 177 S HA 0.808 5.278 4.470 0.000 0.000 0.272 177 S C -1.442 173.314 174.600 0.260 0.000 1.150 177 S CA -1.051 57.164 58.200 0.025 0.000 0.849 177 S CB 1.379 64.605 63.200 0.044 0.000 1.113 177 S HN 0.687 nan 8.310 nan 0.000 0.458 178 A N 1.120 124.170 122.820 0.383 0.000 2.469 178 A HA 0.907 5.227 4.320 0.000 0.000 0.299 178 A C -1.153 176.754 177.584 0.539 0.000 1.098 178 A CA -0.905 51.403 52.037 0.451 0.000 0.737 178 A CB 1.767 21.094 19.000 0.545 0.000 1.312 178 A HN 1.333 nan 8.150 nan 0.000 0.414 179 V N 0.413 120.659 119.914 0.554 0.000 2.604 179 V HA 0.806 4.927 4.120 0.000 0.000 0.305 179 V C 0.243 176.698 176.094 0.603 0.000 1.043 179 V CA -0.127 62.532 62.300 0.598 0.000 0.888 179 V CB 1.470 33.587 31.823 0.488 0.000 0.995 179 V HN 1.467 nan 8.190 nan 0.000 0.429 180 A N 4.171 127.323 122.820 0.554 0.000 2.435 180 A HA 1.030 5.350 4.320 0.000 0.000 0.304 180 A C -1.386 176.546 177.584 0.579 0.000 1.064 180 A CA -0.609 51.597 52.037 0.283 0.000 0.727 180 A CB 1.614 20.459 19.000 -0.258 0.000 1.284 180 A HN 1.378 nan 8.150 nan 0.000 0.415 181 W N 0.272 121.644 121.300 0.119 0.000 3.066 181 W HA 0.804 5.464 4.660 0.000 0.000 0.330 181 W C -0.774 175.515 176.519 -0.382 0.000 1.253 181 W CA -0.377 56.980 57.345 0.020 0.000 1.187 181 W CB 0.916 30.428 29.460 0.087 0.000 1.434 181 W HN 1.104 nan 8.180 nan 0.000 0.572 182 S N 0.055 115.513 115.700 -0.404 0.000 2.587 182 S HA 0.289 4.760 4.470 0.000 0.000 0.269 182 S C -0.696 173.826 174.600 -0.131 0.000 1.154 182 S CA -0.475 57.423 58.200 -0.502 0.000 0.824 182 S CB 1.389 63.888 63.200 -1.169 0.000 1.118 182 S HN 0.585 nan 8.310 nan 0.000 0.462 183 N N 1.216 119.888 118.700 -0.047 0.000 2.415 183 N HA 0.211 4.952 4.740 0.000 0.000 0.174 183 N C 0.485 176.003 175.510 0.013 0.000 1.048 183 N CA 0.836 53.903 53.050 0.028 0.000 0.895 183 N CB -0.270 38.250 38.487 0.056 0.000 1.036 183 N HN 0.842 nan 8.380 nan 0.000 0.449 184 K N 0.876 121.251 120.400 -0.041 0.000 2.600 184 K HA -0.026 4.294 4.320 0.000 0.000 0.280 184 K C 1.389 178.026 176.600 0.061 0.000 0.971 184 K CA 0.622 56.905 56.287 -0.007 0.000 1.053 184 K CB -0.618 31.857 32.500 -0.042 0.000 0.856 184 K HN 0.148 nan 8.250 nan 0.000 0.495 185 S N 1.568 117.298 115.700 0.050 0.000 2.392 185 S HA -0.157 4.314 4.470 0.000 0.000 0.225 185 S C 0.848 175.500 174.600 0.087 0.000 1.041 185 S CA 1.990 60.227 58.200 0.060 0.000 1.100 185 S CB -0.286 62.936 63.200 0.036 0.000 1.029 185 S HN 0.996 nan 8.310 nan 0.000 0.424 186 D N 0.501 120.948 120.400 0.079 0.000 2.845 186 D HA 0.259 4.900 4.640 0.000 0.000 0.235 186 D C -0.694 175.686 176.300 0.132 0.000 1.158 186 D CA -0.168 53.877 54.000 0.074 0.000 0.990 186 D CB -0.893 39.928 40.800 0.034 0.000 1.094 186 D HN 0.280 nan 8.370 nan 0.000 0.486 187 F N 1.142 121.088 119.950 -0.006 0.000 2.402 187 F HA 0.612 5.139 4.527 0.000 0.000 0.355 187 F C -0.674 175.134 175.800 0.013 0.000 1.123 187 F CA -0.758 57.238 58.000 -0.006 0.000 1.021 187 F CB 1.042 40.044 39.000 0.002 0.000 1.160 187 F HN 0.236 nan 8.300 nan 0.000 0.451 188 A N 4.024 126.498 122.820 -0.576 0.000 2.527 188 A HA 0.453 4.773 4.320 0.000 0.000 0.293 188 A C 0.152 177.398 177.584 -0.564 0.000 1.117 188 A CA -0.656 51.116 52.037 -0.441 0.000 0.723 188 A CB 0.744 19.623 19.000 -0.202 0.000 1.313 188 A HN 0.905 nan 8.150 nan 0.000 0.411 189 c N 0.276 118.705 118.600 -0.285 0.000 2.432 189 c HA 0.126 4.696 4.570 0.000 0.000 0.280 189 c C 2.923 177.023 174.090 0.017 0.000 1.353 189 c CA 1.235 57.499 56.329 -0.107 0.000 1.766 189 c CB -1.470 41.079 42.510 0.066 0.000 1.924 189 c HN 0.916 nan 8.230 nan 0.000 0.509 190 A N 1.046 123.811 122.820 -0.091 0.000 2.070 190 A HA -0.185 4.135 4.320 0.000 0.000 0.220 190 A C 1.891 179.351 177.584 -0.207 0.000 1.159 190 A CA 1.699 53.588 52.037 -0.246 0.000 0.656 190 A CB -0.611 18.177 19.000 -0.353 0.000 0.800 190 A HN 0.806 nan 8.150 nan 0.000 0.453 191 N N -0.167 118.410 118.700 -0.206 0.000 2.220 191 N HA 0.169 4.909 4.740 0.000 0.000 0.182 191 N C 0.934 176.361 175.510 -0.138 0.000 1.023 191 N CA 0.311 53.254 53.050 -0.179 0.000 0.856 191 N CB -0.174 38.189 38.487 -0.206 0.000 0.997 191 N HN 0.430 nan 8.380 nan 0.000 0.429 192 A N 0.539 123.222 122.820 -0.228 0.000 2.520 192 A HA 0.127 4.447 4.320 0.000 0.000 0.235 192 A C -0.035 177.495 177.584 -0.089 0.000 1.065 192 A CA 0.229 52.123 52.037 -0.238 0.000 0.764 192 A CB -0.637 18.144 19.000 -0.363 0.000 1.002 192 A HN 0.475 nan 8.150 nan 0.000 0.502 193 F N -0.969 118.958 119.950 -0.038 0.000 2.825 193 F HA -0.227 4.300 4.527 0.000 0.000 0.358 193 F C 0.944 176.669 175.800 -0.125 0.000 0.639 193 F CA 0.873 58.800 58.000 -0.122 0.000 1.153 193 F CB -1.701 37.126 39.000 -0.288 0.000 1.610 193 F HN 0.603 nan 8.300 nan 0.000 0.305 194 N N 1.036 119.750 118.700 0.023 0.000 2.747 194 N HA 0.030 4.770 4.740 0.000 0.000 0.252 194 N C 1.073 176.571 175.510 -0.021 0.000 1.352 194 N CA 0.661 53.700 53.050 -0.019 0.000 0.960 194 N CB -0.266 38.189 38.487 -0.053 0.000 1.303 194 N HN 0.500 nan 8.380 nan 0.000 0.518 195 N N -2.203 116.494 118.700 -0.004 0.000 2.065 195 N HA 0.105 4.845 4.740 0.000 0.000 0.266 195 N C -0.596 174.918 175.510 0.007 0.000 1.109 195 N CA 0.171 53.216 53.050 -0.009 0.000 0.763 195 N CB 0.384 38.857 38.487 -0.023 0.000 1.660 195 N HN -0.091 nan 8.380 nan 0.000 0.603 196 S N 0.574 116.289 115.700 0.024 0.000 2.652 196 S HA 0.445 4.916 4.470 0.000 0.000 0.270 196 S C 0.078 174.678 174.600 0.001 0.000 1.243 196 S CA -0.424 57.790 58.200 0.024 0.000 0.999 196 S CB 1.291 64.519 63.200 0.047 0.000 0.973 196 S HN 0.095 nan 8.310 nan 0.000 0.544 197 I N 2.497 123.072 120.570 0.008 0.000 2.293 197 I HA 0.124 4.294 4.170 0.000 0.000 0.299 197 I C -0.534 175.585 176.117 0.004 0.000 1.153 197 I CA -0.025 61.279 61.300 0.007 0.000 1.302 197 I CB -0.887 37.123 38.000 0.017 0.000 1.460 197 I HN 0.356 nan 8.210 nan 0.000 0.552 198 I N 7.413 127.968 120.570 -0.026 0.000 2.496 198 I HA 0.264 4.435 4.170 0.000 0.000 0.285 198 I C -1.949 174.187 176.117 0.031 0.000 1.080 198 I CA -2.363 58.909 61.300 -0.047 0.000 1.404 198 I CB -0.865 37.051 38.000 -0.140 0.000 1.403 198 I HN 0.334 nan 8.210 nan 0.000 0.539 199 P HA 0.034 nan 4.420 nan 0.000 0.261 199 P C 0.284 177.634 177.300 0.084 0.000 1.203 199 P CA 0.046 63.199 63.100 0.088 0.000 0.767 199 P CB 0.492 32.264 31.700 0.120 0.000 0.785 200 E N 2.041 122.283 120.200 0.070 0.000 2.253 200 E HA -0.223 4.127 4.350 0.000 0.000 0.202 200 E C 0.923 177.582 176.600 0.098 0.000 1.014 200 E CA 1.447 57.892 56.400 0.075 0.000 0.823 200 E CB -0.133 29.600 29.700 0.054 0.000 0.736 200 E HN 0.649 nan 8.360 nan 0.000 0.478 201 D N 0.738 121.194 120.400 0.092 0.000 2.370 201 D HA -0.027 4.613 4.640 0.000 0.000 0.230 201 D C -0.258 176.109 176.300 0.111 0.000 1.143 201 D CA 0.056 54.115 54.000 0.098 0.000 0.834 201 D CB -0.035 40.810 40.800 0.075 0.000 0.944 201 D HN -0.186 nan 8.370 nan 0.000 0.504 202 T N 1.530 116.148 114.554 0.107 0.000 2.870 202 T HA 0.081 4.432 4.350 0.000 0.000 0.300 202 T C -0.179 174.512 174.700 -0.015 0.000 0.989 202 T CA -0.463 61.645 62.100 0.013 0.000 1.139 202 T CB 0.465 69.254 68.868 -0.132 0.000 0.920 202 T HN 0.076 nan 8.240 nan 0.000 0.537 203 F N 4.177 123.997 119.950 -0.216 0.000 2.506 203 F HA 0.368 4.895 4.527 0.000 0.000 0.371 203 F C -0.776 174.777 175.800 -0.411 0.000 1.078 203 F CA -1.586 56.300 58.000 -0.190 0.000 1.195 203 F CB -0.279 38.641 39.000 -0.134 0.000 1.099 203 F HN 0.472 nan 8.300 nan 0.000 0.548 204 F N 7.680 127.323 119.950 -0.511 0.000 2.451 204 F HA 0.323 4.850 4.527 0.000 0.000 0.367 204 F C -1.895 173.509 175.800 -0.660 0.000 1.100 204 F CA -1.917 55.760 58.000 -0.537 0.000 1.171 204 F CB 0.344 39.190 39.000 -0.256 0.000 1.405 204 F HN 0.356 nan 8.300 nan 0.000 0.482 205 P HA 0.110 nan 4.420 nan 0.000 0.271 205 P C -0.025 177.198 177.300 -0.129 0.000 1.220 205 P CA -0.003 62.808 63.100 -0.482 0.000 0.768 205 P CB 1.281 32.763 31.700 -0.364 0.000 0.848 206 S N 0.000 115.678 115.700 -0.036 0.000 2.498 206 S HA 0.000 4.470 4.470 0.000 0.000 0.327 206 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 206 S CB 0.000 63.207 63.200 0.011 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517