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 3lim_1_D DATA FIRST_RESID 2 DATA SEQUENCE ADVAGAVIDG AGLGFDVLKT VLEALGNVKR KIAVGIDNES GKTWTAMNTY DATA SEQUENCE FRSGTSDIVL PHKVAHGKAL LYNGQKNRGP VATGVVGVIA YSMSDGNTLA DATA SEQUENCE VLFSVPYDYN WYSNWWNVRV YKGQKRADQR MYEELYYHRS PFRGDNGWHS DATA SEQUENCE RGLGYGLKSR GFMNSSGHAI LEIHVTKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 D N -1.641 118.751 120.400 -0.013 0.000 2.601 3 D HA 0.253 4.893 4.640 -0.001 0.000 0.350 3 D C -0.056 176.228 176.300 -0.026 0.000 1.386 3 D CA 0.922 54.909 54.000 -0.023 0.000 0.929 3 D CB -0.951 39.832 40.800 -0.027 0.000 1.456 3 D HN 1.403 nan 8.370 nan 0.000 0.430 4 V N -1.605 118.300 119.914 -0.015 0.000 2.919 4 V HA 0.951 5.070 4.120 -0.001 0.000 0.316 4 V C 0.498 176.590 176.094 -0.003 0.000 1.077 4 V CA -0.967 61.323 62.300 -0.017 0.000 0.977 4 V CB 1.487 33.301 31.823 -0.015 0.000 1.039 4 V HN 0.263 nan 8.190 nan 0.000 0.441 5 A N 1.993 124.805 122.820 -0.014 0.000 2.520 5 A HA 0.560 4.879 4.320 -0.001 0.000 0.245 5 A C 1.488 179.099 177.584 0.044 0.000 1.072 5 A CA 0.722 52.763 52.037 0.007 0.000 0.761 5 A CB -0.605 18.363 19.000 -0.054 0.000 1.004 5 A HN 2.810 nan 8.150 nan 0.000 0.499 6 G N 0.556 109.421 108.800 0.109 0.000 2.218 6 G HA2 0.204 4.164 3.960 -0.001 0.000 0.216 6 G HA3 0.204 4.164 3.960 -0.001 0.000 0.216 6 G C 0.516 175.481 174.900 0.109 0.000 0.994 6 G CA 0.301 45.480 45.100 0.132 0.000 0.637 6 G HN 2.111 nan 8.290 nan 0.000 0.505 7 A N -0.191 122.676 122.820 0.078 0.000 2.286 7 A HA 0.805 5.124 4.320 -0.001 0.000 0.286 7 A C 0.112 177.732 177.584 0.059 0.000 1.097 7 A CA 0.057 52.129 52.037 0.057 0.000 0.821 7 A CB 1.489 20.507 19.000 0.030 0.000 1.076 7 A HN 1.117 nan 8.150 nan 0.000 0.490 8 V N 2.652 122.592 119.914 0.044 0.000 2.417 8 V HA 0.501 4.621 4.120 -0.001 0.000 0.291 8 V C 0.005 176.097 176.094 -0.003 0.000 1.024 8 V CA -0.159 62.153 62.300 0.021 0.000 0.861 8 V CB 0.763 32.601 31.823 0.025 0.000 0.985 8 V HN 0.800 nan 8.190 nan 0.000 0.436 9 I N -0.225 120.332 120.570 -0.023 0.000 3.108 9 I HA 0.705 4.874 4.170 -0.001 0.000 0.312 9 I C -0.585 175.502 176.117 -0.050 0.000 1.095 9 I CA -1.082 60.201 61.300 -0.028 0.000 1.000 9 I CB 1.934 39.921 38.000 -0.022 0.000 1.229 9 I HN 0.293 nan 8.210 nan 0.000 0.454 10 D N 3.024 123.398 120.400 -0.044 0.000 2.533 10 D HA 0.076 4.715 4.640 -0.001 0.000 0.236 10 D C 1.295 177.558 176.300 -0.061 0.000 1.137 10 D CA 0.724 54.690 54.000 -0.057 0.000 0.867 10 D CB 1.565 42.340 40.800 -0.041 0.000 1.170 10 D HN 0.862 nan 8.370 nan 0.000 0.474 11 G N 2.489 111.234 108.800 -0.091 0.000 2.469 11 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.220 11 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.220 11 G C 1.444 176.330 174.900 -0.023 0.000 1.136 11 G CA 1.008 46.058 45.100 -0.083 0.000 0.759 11 G HN 0.575 nan 8.290 nan 0.000 0.562 12 A N 0.527 123.333 122.820 -0.024 0.000 2.070 12 A HA 0.227 4.546 4.320 -0.001 0.000 0.220 12 A C 2.549 180.141 177.584 0.012 0.000 1.159 12 A CA 1.801 53.838 52.037 0.000 0.000 0.656 12 A CB -0.588 18.404 19.000 -0.014 0.000 0.800 12 A HN 0.530 nan 8.150 nan 0.000 0.453 13 G N -1.058 107.742 108.800 -0.001 0.000 2.712 13 G HA2 0.247 4.206 3.960 -0.001 0.000 0.212 13 G HA3 0.247 4.206 3.960 -0.001 0.000 0.212 13 G C 0.522 175.429 174.900 0.011 0.000 1.142 13 G CA 0.123 45.224 45.100 0.002 0.000 0.789 13 G HN 0.437 nan 8.290 nan 0.000 0.535 14 L N 1.676 122.910 121.223 0.019 0.000 2.418 14 L HA 0.609 4.948 4.340 -0.001 0.000 0.274 14 L C 0.450 177.367 176.870 0.079 0.000 1.135 14 L CA 0.402 55.255 54.840 0.022 0.000 0.870 14 L CB 0.519 42.566 42.059 -0.019 0.000 1.154 14 L HN 0.091 nan 8.230 nan 0.000 0.462 15 G N 3.332 112.170 108.800 0.064 0.000 2.548 15 G HA2 0.113 4.072 3.960 -0.001 0.000 0.301 15 G HA3 0.113 4.072 3.960 -0.001 0.000 0.301 15 G C -0.374 174.582 174.900 0.094 0.000 1.349 15 G CA -0.128 45.039 45.100 0.112 0.000 0.792 15 G HN 0.541 nan 8.290 nan 0.000 0.481 16 F N 0.340 120.287 119.950 -0.005 0.000 2.134 16 F HA 0.017 4.543 4.527 -0.001 0.000 0.299 16 F C 2.139 177.924 175.800 -0.025 0.000 1.097 16 F CA 2.433 60.413 58.000 -0.034 0.000 1.264 16 F CB 0.069 39.033 39.000 -0.060 0.000 1.001 16 F HN 0.464 nan 8.300 nan 0.000 0.479 17 D N 0.022 120.394 120.400 -0.047 0.000 2.104 17 D HA -0.183 4.456 4.640 -0.001 0.000 0.194 17 D C 2.256 178.432 176.300 -0.208 0.000 0.994 17 D CA 1.757 55.671 54.000 -0.142 0.000 0.830 17 D CB -0.303 40.498 40.800 0.001 0.000 0.959 17 D HN 0.205 nan 8.370 nan 0.000 0.452 18 V N 0.403 120.238 119.914 -0.131 0.000 2.295 18 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 18 V C 2.680 178.678 176.094 -0.160 0.000 1.049 18 V CA 1.336 63.568 62.300 -0.112 0.000 1.024 18 V CB -0.495 31.291 31.823 -0.061 0.000 0.648 18 V HN 0.298 nan 8.190 nan 0.000 0.447 19 L N -0.252 120.848 121.223 -0.204 0.000 2.093 19 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 19 L C 2.574 179.267 176.870 -0.295 0.000 1.085 19 L CA 1.785 56.499 54.840 -0.210 0.000 0.755 19 L CB -0.608 41.350 42.059 -0.169 0.000 0.904 19 L HN 0.323 nan 8.230 nan 0.000 0.435 20 K N 0.199 120.289 120.400 -0.517 0.000 2.057 20 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 20 K C 2.171 178.613 176.600 -0.264 0.000 1.049 20 K CA 1.977 57.963 56.287 -0.502 0.000 0.931 20 K CB -0.081 31.934 32.500 -0.807 0.000 0.714 20 K HN 0.415 nan 8.250 nan 0.000 0.440 21 T N -1.752 112.669 114.554 -0.220 0.000 2.821 21 T HA -0.079 4.271 4.350 -0.001 0.000 0.267 21 T C 1.963 176.591 174.700 -0.121 0.000 1.046 21 T CA 1.275 63.292 62.100 -0.138 0.000 1.139 21 T CB -0.508 68.296 68.868 -0.107 0.000 0.871 21 T HN 0.008 nan 8.240 nan 0.000 0.454 22 V N 1.421 121.259 119.914 -0.128 0.000 2.343 22 V HA -0.063 4.056 4.120 -0.001 0.000 0.247 22 V C 2.605 178.626 176.094 -0.121 0.000 1.051 22 V CA 1.637 63.872 62.300 -0.109 0.000 1.036 22 V CB -0.847 30.916 31.823 -0.100 0.000 0.654 22 V HN 0.402 nan 8.190 nan 0.000 0.451 23 L N 0.211 121.352 121.223 -0.137 0.000 2.056 23 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 23 L C 2.375 179.156 176.870 -0.148 0.000 1.078 23 L CA 1.916 56.672 54.840 -0.139 0.000 0.749 23 L CB -0.668 41.315 42.059 -0.126 0.000 0.901 23 L HN 0.362 nan 8.230 nan 0.000 0.433 24 E N -0.614 119.507 120.200 -0.130 0.000 2.204 24 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 24 E C 2.084 178.624 176.600 -0.100 0.000 0.989 24 E CA 0.798 57.130 56.400 -0.113 0.000 0.824 24 E CB -0.229 29.420 29.700 -0.085 0.000 0.756 24 E HN 0.622 nan 8.360 nan 0.000 0.477 25 A N 0.940 123.703 122.820 -0.095 0.000 2.125 25 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 25 A C 2.022 179.555 177.584 -0.085 0.000 1.156 25 A CA 0.752 52.740 52.037 -0.080 0.000 0.671 25 A CB -0.358 18.598 19.000 -0.075 0.000 0.794 25 A HN 0.162 nan 8.150 nan 0.000 0.459 26 L N -1.478 119.681 121.223 -0.106 0.000 2.478 26 L HA 0.190 4.529 4.340 -0.001 0.000 0.223 26 L C 1.521 178.332 176.870 -0.098 0.000 1.140 26 L CA 0.442 55.217 54.840 -0.107 0.000 0.842 26 L CB -0.620 41.361 42.059 -0.129 0.000 0.953 26 L HN 0.650 nan 8.230 nan 0.000 0.452 27 G N 0.454 109.194 108.800 -0.100 0.000 2.632 27 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.224 27 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.224 27 G C -0.290 174.559 174.900 -0.086 0.000 1.341 27 G CA -0.276 44.778 45.100 -0.077 0.000 0.880 27 G HN 0.405 nan 8.290 nan 0.000 0.566 28 N N 0.862 119.538 118.700 -0.040 0.000 2.807 28 N HA 0.400 5.139 4.740 -0.001 0.000 0.259 28 N C 0.154 175.674 175.510 0.017 0.000 1.149 28 N CA 0.174 53.221 53.050 -0.005 0.000 1.042 28 N CB 0.776 39.276 38.487 0.021 0.000 1.367 28 N HN 0.859 nan 8.380 nan 0.000 0.516 29 V N -1.285 118.633 119.914 0.006 0.000 2.769 29 V HA 0.356 4.475 4.120 -0.001 0.000 0.312 29 V C 0.861 177.059 176.094 0.173 0.000 1.061 29 V CA -0.955 61.380 62.300 0.059 0.000 0.931 29 V CB 2.290 34.122 31.823 0.016 0.000 1.010 29 V HN 0.258 nan 8.190 nan 0.000 0.433 30 K N 0.860 121.378 120.400 0.196 0.000 2.097 30 K HA 0.134 4.453 4.320 -0.001 0.000 0.205 30 K C 0.277 177.037 176.600 0.267 0.000 1.050 30 K CA 1.049 57.477 56.287 0.234 0.000 0.938 30 K CB 0.049 32.663 32.500 0.190 0.000 0.718 30 K HN 0.534 nan 8.250 nan 0.000 0.442 31 R N 1.378 122.020 120.500 0.236 0.000 2.476 31 R HA 0.281 4.621 4.340 -0.001 0.000 0.305 31 R C -0.818 175.583 176.300 0.168 0.000 0.965 31 R CA -0.458 55.783 56.100 0.235 0.000 0.867 31 R CB 1.596 32.028 30.300 0.220 0.000 1.176 31 R HN 0.190 nan 8.270 nan 0.000 0.447 32 K N 1.425 121.926 120.400 0.167 0.000 2.579 32 K HA 0.614 4.933 4.320 -0.001 0.000 0.284 32 K C -1.149 175.482 176.600 0.051 0.000 0.990 32 K CA -0.916 55.403 56.287 0.054 0.000 0.880 32 K CB 2.356 34.827 32.500 -0.049 0.000 1.488 32 K HN 0.414 nan 8.250 nan 0.000 0.425 33 I N 0.361 120.914 120.570 -0.028 0.000 2.722 33 I HA 0.604 4.773 4.170 -0.001 0.000 0.295 33 I C -1.697 174.349 176.117 -0.119 0.000 1.161 33 I CA -0.744 60.523 61.300 -0.054 0.000 1.032 33 I CB 2.284 40.231 38.000 -0.088 0.000 1.244 33 I HN 0.968 nan 8.210 nan 0.000 0.421 34 A N 6.993 129.758 122.820 -0.090 0.000 2.303 34 A HA 0.768 5.087 4.320 -0.001 0.000 0.320 34 A C -1.356 176.186 177.584 -0.069 0.000 1.192 34 A CA -0.448 51.531 52.037 -0.098 0.000 0.821 34 A CB 1.350 20.291 19.000 -0.098 0.000 1.188 34 A HN 0.424 nan 8.150 nan 0.000 0.492 35 V N 1.835 121.727 119.914 -0.036 0.000 2.495 35 V HA 0.760 4.880 4.120 -0.001 0.000 0.298 35 V C 0.596 176.715 176.094 0.042 0.000 1.031 35 V CA -0.140 62.168 62.300 0.013 0.000 0.871 35 V CB 1.848 33.711 31.823 0.066 0.000 0.988 35 V HN 1.163 nan 8.190 nan 0.000 0.432 36 G N 4.578 113.381 108.800 0.005 0.000 2.590 36 G HA2 0.782 4.742 3.960 -0.001 0.000 0.310 36 G HA3 0.782 4.742 3.960 -0.001 0.000 0.310 36 G C -1.153 173.727 174.900 -0.033 0.000 1.347 36 G CA -0.473 44.622 45.100 -0.009 0.000 0.963 36 G HN 0.609 nan 8.290 nan 0.000 0.494 37 I N 1.912 122.476 120.570 -0.011 0.000 2.439 37 I HA 0.230 4.399 4.170 -0.001 0.000 0.285 37 I C -1.264 174.835 176.117 -0.029 0.000 1.021 37 I CA -0.818 60.490 61.300 0.014 0.000 1.091 37 I CB 2.339 40.417 38.000 0.129 0.000 1.242 37 I HN 0.338 nan 8.210 nan 0.000 0.439 38 D N 5.506 125.833 120.400 -0.121 0.000 2.280 38 D HA 0.107 4.746 4.640 -0.001 0.000 0.243 38 D C -0.349 175.878 176.300 -0.120 0.000 1.129 38 D CA -0.179 53.727 54.000 -0.157 0.000 0.848 38 D CB 0.907 41.585 40.800 -0.204 0.000 1.107 38 D HN 0.371 nan 8.370 nan 0.000 0.471 39 N N 3.508 121.962 118.700 -0.409 0.000 2.500 39 N HA 0.094 4.833 4.740 -0.001 0.000 0.236 39 N C -0.712 174.546 175.510 -0.419 0.000 1.022 39 N CA -0.157 52.463 53.050 -0.716 0.000 0.935 39 N CB 0.551 37.973 38.487 -1.775 0.000 1.147 39 N HN 0.284 nan 8.380 nan 0.000 0.512 40 E N 1.366 121.491 120.200 -0.125 0.000 2.869 40 E HA 0.047 4.396 4.350 -0.001 0.000 0.207 40 E C 0.627 177.391 176.600 0.275 0.000 0.986 40 E CA 0.036 56.415 56.400 -0.035 0.000 1.131 40 E CB 0.042 29.748 29.700 0.011 0.000 1.098 40 E HN 0.670 nan 8.360 nan 0.000 0.459 41 S N -0.622 115.241 115.700 0.271 0.000 2.527 41 S HA 0.111 4.580 4.470 -0.001 0.000 0.222 41 S C 1.715 176.440 174.600 0.208 0.000 0.985 41 S CA 0.698 59.074 58.200 0.294 0.000 0.921 41 S CB 0.057 63.525 63.200 0.448 0.000 0.772 41 S HN 0.331 nan 8.310 nan 0.000 0.529 42 G N 0.945 109.858 108.800 0.189 0.000 2.205 42 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.261 42 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.261 42 G C 0.007 174.903 174.900 -0.007 0.000 0.980 42 G CA 0.478 45.482 45.100 -0.159 0.000 0.632 42 G HN 0.545 nan 8.290 nan 0.000 0.533 43 K N 0.977 121.450 120.400 0.120 0.000 2.118 43 K HA 0.629 4.948 4.320 -0.001 0.000 0.254 43 K C 0.063 176.723 176.600 0.100 0.000 0.961 43 K CA -0.382 56.001 56.287 0.159 0.000 0.876 43 K CB 1.218 33.893 32.500 0.292 0.000 1.077 43 K HN 0.108 nan 8.250 nan 0.000 0.440 44 T N 1.719 116.343 114.554 0.117 0.000 2.856 44 T HA 0.317 4.666 4.350 -0.001 0.000 0.292 44 T C -0.423 174.457 174.700 0.300 0.000 0.980 44 T CA -0.404 61.742 62.100 0.077 0.000 1.091 44 T CB 0.330 69.238 68.868 0.067 0.000 0.936 44 T HN 0.242 nan 8.240 nan 0.000 0.503 45 W N 1.766 123.081 121.300 0.026 0.000 2.520 45 W HA 0.503 5.162 4.660 -0.001 0.000 0.323 45 W C 0.002 176.589 176.519 0.114 0.000 1.062 45 W CA -1.063 56.323 57.345 0.069 0.000 1.215 45 W CB 0.447 29.893 29.460 -0.023 0.000 1.340 45 W HN 0.406 nan 8.180 nan 0.000 0.516 46 T N 2.120 116.873 114.554 0.333 0.000 2.809 46 T HA 0.578 4.927 4.350 -0.001 0.000 0.284 46 T C 0.076 174.737 174.700 -0.065 0.000 0.992 46 T CA -0.531 61.586 62.100 0.029 0.000 0.957 46 T CB 1.464 70.276 68.868 -0.092 0.000 0.942 46 T HN 0.468 nan 8.240 nan 0.000 0.439 47 A N 4.091 126.718 122.820 -0.321 0.000 2.511 47 A HA 0.416 4.735 4.320 -0.001 0.000 0.242 47 A C 0.967 178.326 177.584 -0.376 0.000 1.069 47 A CA 0.097 51.683 52.037 -0.753 0.000 0.763 47 A CB 0.019 18.717 19.000 -0.503 0.000 1.001 47 A HN 0.975 nan 8.150 nan 0.000 0.498 48 M N 1.403 120.761 119.600 -0.403 0.000 2.969 48 M HA 0.177 4.656 4.480 -0.001 0.000 0.234 48 M C 0.557 176.764 176.300 -0.155 0.000 1.409 48 M CA 0.607 55.793 55.300 -0.190 0.000 1.314 48 M CB 0.038 32.550 32.600 -0.146 0.000 1.130 48 M HN 0.972 nan 8.290 nan 0.000 0.558 49 N N -0.577 118.014 118.700 -0.183 0.000 3.227 49 N HA 0.188 4.927 4.740 -0.001 0.000 0.241 49 N C -1.777 173.664 175.510 -0.115 0.000 1.480 49 N CA -0.502 52.487 53.050 -0.103 0.000 0.886 49 N CB 1.399 39.866 38.487 -0.034 0.000 1.406 49 N HN -0.106 nan 8.380 nan 0.000 0.514 50 T N 0.916 115.432 114.554 -0.063 0.000 2.792 50 T HA 0.284 4.633 4.350 -0.001 0.000 0.280 50 T C -1.293 173.345 174.700 -0.103 0.000 0.990 50 T CA -0.310 61.709 62.100 -0.137 0.000 0.960 50 T CB 0.397 69.147 68.868 -0.198 0.000 0.939 50 T HN 0.445 nan 8.240 nan 0.000 0.439 51 Y N 3.752 123.907 120.300 -0.241 0.000 2.425 51 Y HA 0.526 5.075 4.550 -0.001 0.000 0.347 51 Y C -1.193 174.530 175.900 -0.294 0.000 0.976 51 Y CA -1.698 56.296 58.100 -0.176 0.000 1.190 51 Y CB 0.042 38.424 38.460 -0.131 0.000 1.136 51 Y HN 0.568 nan 8.280 nan 0.000 0.517 52 F N 7.293 126.874 119.950 -0.615 0.000 2.390 52 F HA 0.290 4.817 4.527 -0.002 0.000 0.361 52 F C 1.343 176.571 175.800 -0.954 0.000 1.124 52 F CA -0.369 57.291 58.000 -0.567 0.000 1.149 52 F CB 1.029 39.886 39.000 -0.238 0.000 1.160 52 F HN 0.563 nan 8.300 nan 0.000 0.501 53 R N 1.350 121.391 120.500 -0.766 0.000 2.073 53 R HA 0.053 4.392 4.340 -0.001 0.000 0.229 53 R C -0.294 175.803 176.300 -0.339 0.000 1.120 53 R CA 1.100 56.806 56.100 -0.656 0.000 0.967 53 R CB 0.035 29.769 30.300 -0.942 0.000 0.862 53 R HN 0.487 nan 8.270 nan 0.000 0.436 54 S N -1.274 114.307 115.700 -0.198 0.000 2.540 54 S HA 0.685 5.154 4.470 -0.001 0.000 0.275 54 S C -0.595 174.019 174.600 0.023 0.000 1.123 54 S CA -0.584 57.563 58.200 -0.089 0.000 0.907 54 S CB 1.814 64.961 63.200 -0.088 0.000 1.081 54 S HN 0.734 nan 8.310 nan 0.000 0.476 55 G N 1.110 109.871 108.800 -0.065 0.000 2.681 55 G HA2 0.125 4.084 3.960 -0.001 0.000 0.220 55 G HA3 0.125 4.084 3.960 -0.001 0.000 0.220 55 G C -0.318 174.279 174.900 -0.505 0.000 1.353 55 G CA -0.022 44.988 45.100 -0.150 0.000 0.872 55 G HN 1.129 nan 8.290 nan 0.000 0.557 56 T N -1.860 112.236 114.554 -0.762 0.000 2.739 56 T HA 0.767 5.116 4.350 -0.001 0.000 0.303 56 T C -0.943 173.216 174.700 -0.902 0.000 1.389 56 T CA 1.026 62.474 62.100 -1.087 0.000 1.001 56 T CB 1.411 69.988 68.868 -0.485 0.000 1.436 56 T HN 2.308 nan 8.240 nan 0.000 0.500 57 S N 0.175 115.510 115.700 -0.608 0.000 2.537 57 S HA 0.489 4.958 4.470 -0.001 0.000 0.270 57 S C -0.890 173.649 174.600 -0.102 0.000 1.142 57 S CA -0.243 57.818 58.200 -0.231 0.000 0.870 57 S CB 1.619 64.793 63.200 -0.044 0.000 1.112 57 S HN 0.847 nan 8.310 nan 0.000 0.466 58 D N 2.315 122.662 120.400 -0.088 0.000 2.363 58 D HA 0.161 4.800 4.640 -0.001 0.000 0.214 58 D C 0.369 176.675 176.300 0.010 0.000 1.093 58 D CA -0.093 53.887 54.000 -0.033 0.000 0.837 58 D CB -0.100 40.672 40.800 -0.046 0.000 0.948 58 D HN 0.387 nan 8.370 nan 0.000 0.507 59 I N 1.858 122.437 120.570 0.014 0.000 2.416 59 I HA 0.096 4.265 4.170 -0.001 0.000 0.288 59 I C 0.549 176.793 176.117 0.212 0.000 1.051 59 I CA -1.010 60.337 61.300 0.078 0.000 1.375 59 I CB 1.139 39.143 38.000 0.007 0.000 1.407 59 I HN -0.202 nan 8.210 nan 0.000 0.516 60 V N 7.361 127.372 119.914 0.162 0.000 2.493 60 V HA -0.101 4.019 4.120 -0.001 0.000 0.292 60 V C 0.529 176.760 176.094 0.228 0.000 1.016 60 V CA -0.364 62.037 62.300 0.168 0.000 1.097 60 V CB 0.711 32.600 31.823 0.111 0.000 0.947 60 V HN 0.445 nan 8.190 nan 0.000 0.479 61 L N 10.265 131.616 121.223 0.214 0.000 2.562 61 L HA 0.256 4.595 4.340 -0.001 0.000 0.271 61 L C -2.033 174.939 176.870 0.170 0.000 1.167 61 L CA -0.900 54.028 54.840 0.146 0.000 0.917 61 L CB 0.147 42.177 42.059 -0.049 0.000 1.187 61 L HN 0.447 nan 8.230 nan 0.000 0.482 62 P HA -0.033 nan 4.420 nan 0.000 0.258 62 P C -0.074 177.410 177.300 0.307 0.000 1.187 62 P CA 0.470 63.727 63.100 0.262 0.000 0.767 62 P CB 0.446 32.299 31.700 0.256 0.000 0.770 63 H N 3.560 122.724 119.070 0.157 0.000 2.333 63 H HA 0.007 4.562 4.556 -0.001 0.000 0.302 63 H C 0.429 175.878 175.328 0.203 0.000 1.075 63 H CA 1.604 57.730 56.048 0.129 0.000 1.348 63 H CB 0.344 30.152 29.762 0.077 0.000 1.393 63 H HN 0.050 nan 8.280 nan 0.000 0.509 64 K N 0.506 120.988 120.400 0.137 0.000 2.450 64 K HA 0.392 4.711 4.320 -0.001 0.000 0.257 64 K C -1.850 174.803 176.600 0.087 0.000 0.953 64 K CA -0.641 55.690 56.287 0.074 0.000 0.844 64 K CB 1.435 33.996 32.500 0.102 0.000 1.103 64 K HN 0.009 nan 8.250 nan 0.000 0.429 65 V N 4.192 124.149 119.914 0.071 0.000 2.325 65 V HA 0.610 4.730 4.120 -0.001 0.000 0.280 65 V C 0.035 175.991 176.094 -0.231 0.000 1.016 65 V CA -0.959 61.293 62.300 -0.080 0.000 0.818 65 V CB 0.940 32.683 31.823 -0.133 0.000 1.019 65 V HN 0.913 nan 8.190 nan 0.000 0.434 66 A N 2.853 125.562 122.820 -0.185 0.000 2.272 66 A HA 0.568 4.887 4.320 -0.001 0.000 0.275 66 A C 0.079 177.502 177.584 -0.268 0.000 1.096 66 A CA -0.361 51.573 52.037 -0.172 0.000 0.822 66 A CB 0.056 19.015 19.000 -0.069 0.000 1.088 66 A HN 1.010 nan 8.150 nan 0.000 0.495 67 H N -0.770 118.146 119.070 -0.256 0.000 3.034 67 H HA 0.341 4.896 4.556 -0.001 0.000 0.324 67 H C 1.316 176.540 175.328 -0.175 0.000 1.015 67 H CA 1.674 57.581 56.048 -0.235 0.000 1.429 67 H CB 0.227 29.910 29.762 -0.132 0.000 1.429 67 H HN 1.491 nan 8.280 nan 0.000 0.585 68 G N 3.595 111.917 108.800 -0.797 0.000 2.157 68 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.239 68 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.239 68 G C -0.185 174.537 174.900 -0.298 0.000 0.982 68 G CA 0.135 44.923 45.100 -0.519 0.000 0.650 68 G HN 0.632 nan 8.290 nan 0.000 0.527 69 K N 0.066 120.278 120.400 -0.314 0.000 2.267 69 K HA 0.864 5.183 4.320 -0.001 0.000 0.246 69 K C -0.104 176.343 176.600 -0.255 0.000 0.954 69 K CA 0.018 56.167 56.287 -0.229 0.000 0.824 69 K CB 2.190 34.575 32.500 -0.192 0.000 1.167 69 K HN 0.765 nan 8.250 nan 0.000 0.431 70 A N 1.968 124.690 122.820 -0.163 0.000 2.365 70 A HA 0.673 4.993 4.320 -0.001 0.000 0.318 70 A C -0.733 176.806 177.584 -0.074 0.000 1.091 70 A CA -0.826 51.130 52.037 -0.136 0.000 0.763 70 A CB 0.624 19.562 19.000 -0.103 0.000 1.248 70 A HN 0.609 nan 8.150 nan 0.000 0.442 71 L N 0.101 121.300 121.223 -0.041 0.000 2.334 71 L HA 0.902 5.241 4.340 -0.001 0.000 0.275 71 L C -1.088 175.819 176.870 0.061 0.000 1.036 71 L CA -0.633 54.225 54.840 0.031 0.000 0.807 71 L CB 0.647 42.745 42.059 0.065 0.000 1.231 71 L HN 0.352 nan 8.230 nan 0.000 0.438 72 L N 3.747 125.028 121.223 0.096 0.000 2.341 72 L HA 0.632 4.972 4.340 -0.001 0.000 0.278 72 L C -0.673 176.319 176.870 0.205 0.000 1.005 72 L CA -0.131 54.769 54.840 0.101 0.000 0.818 72 L CB 1.215 43.302 42.059 0.046 0.000 1.259 72 L HN 0.718 nan 8.230 nan 0.000 0.418 73 Y N 2.862 123.168 120.300 0.011 0.000 2.625 73 Y HA 0.673 5.222 4.550 -0.001 0.000 0.338 73 Y C -0.910 174.973 175.900 -0.029 0.000 1.123 73 Y CA -1.112 57.000 58.100 0.021 0.000 1.046 73 Y CB 1.967 40.461 38.460 0.057 0.000 1.299 73 Y HN 0.794 nan 8.280 nan 0.000 0.464 74 N N 0.730 119.011 118.700 -0.699 0.000 2.825 74 N HA 0.783 5.522 4.740 -0.001 0.000 0.253 74 N C -1.465 173.693 175.510 -0.586 0.000 1.426 74 N CA -0.187 52.571 53.050 -0.486 0.000 0.851 74 N CB 1.729 40.049 38.487 -0.278 0.000 1.470 74 N HN 0.961 nan 8.380 nan 0.000 0.517 75 G N -1.255 107.367 108.800 -0.296 0.000 2.660 75 G HA2 0.639 4.598 3.960 -0.001 0.000 0.290 75 G HA3 0.639 4.598 3.960 -0.001 0.000 0.290 75 G C -2.107 172.737 174.900 -0.093 0.000 1.432 75 G CA -0.808 44.209 45.100 -0.137 0.000 0.807 75 G HN 0.949 nan 8.290 nan 0.000 0.485 76 Q N -0.973 118.773 119.800 -0.090 0.000 2.534 76 Q HA 0.513 4.853 4.340 -0.001 0.000 0.290 76 Q C -0.771 175.202 176.000 -0.045 0.000 0.991 76 Q CA -1.215 54.560 55.803 -0.048 0.000 0.783 76 Q CB 1.909 30.604 28.738 -0.072 0.000 1.470 76 Q HN 0.707 nan 8.270 nan 0.000 0.406 77 K N 1.202 121.609 120.400 0.012 0.000 2.336 77 K HA 0.166 4.485 4.320 -0.001 0.000 0.262 77 K C -0.303 176.267 176.600 -0.050 0.000 0.992 77 K CA -0.459 55.834 56.287 0.010 0.000 0.927 77 K CB 0.247 32.794 32.500 0.078 0.000 0.956 77 K HN 0.468 nan 8.250 nan 0.000 0.495 78 N N 1.869 120.527 118.700 -0.071 0.000 2.395 78 N HA -0.022 4.717 4.740 -0.001 0.000 0.246 78 N C -0.137 175.338 175.510 -0.058 0.000 1.246 78 N CA 0.091 53.089 53.050 -0.087 0.000 0.879 78 N CB 0.397 38.829 38.487 -0.091 0.000 1.098 78 N HN 0.422 nan 8.380 nan 0.000 0.444 79 R N 0.860 121.324 120.500 -0.059 0.000 2.641 79 R HA 0.422 4.761 4.340 -0.001 0.000 0.269 79 R C 1.061 177.339 176.300 -0.035 0.000 1.074 79 R CA -0.193 55.882 56.100 -0.041 0.000 1.133 79 R CB -0.557 29.718 30.300 -0.042 0.000 1.029 79 R HN 0.835 nan 8.270 nan 0.000 0.488 80 G N 1.827 110.614 108.800 -0.022 0.000 2.710 80 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.668 80 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.668 80 G C -2.564 172.322 174.900 -0.024 0.000 1.320 80 G CA -1.097 43.990 45.100 -0.021 0.000 0.860 80 G HN 0.454 nan 8.290 nan 0.000 0.538 81 P HA 0.425 nan 4.420 nan 0.000 0.241 81 P C -0.325 176.930 177.300 -0.075 0.000 1.760 81 P CA 0.047 63.128 63.100 -0.031 0.000 1.081 81 P CB 0.720 32.410 31.700 -0.017 0.000 1.975 82 V N 1.472 121.314 119.914 -0.121 0.000 2.735 82 V HA 0.709 4.828 4.120 -0.001 0.000 0.310 82 V C -0.145 175.705 176.094 -0.408 0.000 1.061 82 V CA -1.050 61.136 62.300 -0.191 0.000 0.913 82 V CB 2.127 33.865 31.823 -0.142 0.000 1.005 82 V HN 0.268 nan 8.190 nan 0.000 0.428 83 A N 4.354 126.864 122.820 -0.516 0.000 3.260 83 A HA 0.654 4.973 4.320 -0.001 0.000 0.268 83 A C 0.397 177.562 177.584 -0.698 0.000 1.491 83 A CA 0.286 51.668 52.037 -1.091 0.000 1.181 83 A CB -0.898 17.741 19.000 -0.601 0.000 1.137 83 A HN 1.147 nan 8.150 nan 0.000 0.642 84 T N -3.141 111.139 114.554 -0.456 0.000 2.906 84 T HA 0.785 5.134 4.350 -0.001 0.000 0.295 84 T C 0.419 175.171 174.700 0.086 0.000 1.075 84 T CA -0.095 61.945 62.100 -0.101 0.000 1.005 84 T CB 1.810 70.620 68.868 -0.097 0.000 1.136 84 T HN 0.483 nan 8.240 nan 0.000 0.498 85 G N -0.546 108.321 108.800 0.112 0.000 3.019 85 G HA2 0.645 4.604 3.960 -0.001 0.000 0.152 85 G HA3 0.645 4.604 3.960 -0.001 0.000 0.152 85 G C -1.041 173.932 174.900 0.121 0.000 1.320 85 G CA -0.475 44.718 45.100 0.155 0.000 1.013 85 G HN 1.128 nan 8.290 nan 0.000 0.593 86 V N -0.211 119.810 119.914 0.178 0.000 2.525 86 V HA 0.675 4.794 4.120 -0.001 0.000 0.299 86 V C -1.308 175.009 176.094 0.371 0.000 1.034 86 V CA -0.503 61.959 62.300 0.269 0.000 0.863 86 V CB 1.409 33.400 31.823 0.280 0.000 0.999 86 V HN 0.504 nan 8.190 nan 0.000 0.423 87 V N 6.135 126.216 119.914 0.277 0.000 2.711 87 V HA 1.006 5.125 4.120 -0.001 0.000 0.304 87 V C 0.300 176.184 176.094 -0.350 0.000 1.097 87 V CA 0.323 62.608 62.300 -0.026 0.000 0.906 87 V CB 1.382 33.083 31.823 -0.204 0.000 1.015 87 V HN 1.231 nan 8.190 nan 0.000 0.427 88 G N 2.464 110.671 108.800 -0.989 0.000 2.550 88 G HA2 0.651 4.611 3.960 -0.001 0.000 0.293 88 G HA3 0.651 4.611 3.960 -0.001 0.000 0.293 88 G C -2.131 172.158 174.900 -1.018 0.000 1.402 88 G CA -0.494 43.968 45.100 -1.062 0.000 0.784 88 G HN 0.629 nan 8.290 nan 0.000 0.482 89 V N 0.691 120.311 119.914 -0.490 0.000 2.525 89 V HA 0.476 4.595 4.120 -0.001 0.000 0.299 89 V C -0.262 175.768 176.094 -0.106 0.000 1.034 89 V CA -0.507 61.681 62.300 -0.188 0.000 0.863 89 V CB 1.448 33.276 31.823 0.008 0.000 0.999 89 V HN 0.638 nan 8.190 nan 0.000 0.423 90 I N 3.930 124.502 120.570 0.002 0.000 2.365 90 I HA 0.710 4.880 4.170 -0.001 0.000 0.291 90 I C 0.460 176.587 176.117 0.017 0.000 1.004 90 I CA -0.181 61.120 61.300 0.002 0.000 1.311 90 I CB 1.590 39.636 38.000 0.078 0.000 1.401 90 I HN 0.710 nan 8.210 nan 0.000 0.491 91 A N 6.627 129.412 122.820 -0.059 0.000 2.319 91 A HA 0.706 5.026 4.320 -0.001 0.000 0.310 91 A C -1.458 176.043 177.584 -0.139 0.000 1.152 91 A CA -0.330 51.672 52.037 -0.058 0.000 0.783 91 A CB 0.545 19.489 19.000 -0.093 0.000 1.184 91 A HN 0.576 nan 8.150 nan 0.000 0.474 92 Y N 1.317 121.524 120.300 -0.154 0.000 2.377 92 Y HA 0.488 5.038 4.550 -0.001 0.000 0.339 92 Y C 0.978 176.780 175.900 -0.164 0.000 1.011 92 Y CA -0.218 57.789 58.100 -0.155 0.000 1.093 92 Y CB 2.233 40.562 38.460 -0.217 0.000 1.201 92 Y HN 0.757 nan 8.280 nan 0.000 0.455 93 S N 3.884 119.598 115.700 0.023 0.000 2.562 93 S HA 0.687 5.156 4.470 -0.001 0.000 0.275 93 S C -0.463 174.175 174.600 0.063 0.000 1.281 93 S CA -0.817 57.387 58.200 0.007 0.000 1.045 93 S CB 0.672 63.871 63.200 -0.002 0.000 0.962 93 S HN 0.635 nan 8.310 nan 0.000 0.503 94 M N 2.300 121.919 119.600 0.032 0.000 2.598 94 M HA 0.308 4.787 4.480 -0.001 0.000 0.317 94 M C 1.319 177.685 176.300 0.109 0.000 1.201 94 M CA -0.779 54.595 55.300 0.122 0.000 0.971 94 M CB 2.038 34.686 32.600 0.079 0.000 1.657 94 M HN 0.924 nan 8.290 nan 0.000 0.470 95 S N -0.632 115.158 115.700 0.149 0.000 2.500 95 S HA -0.138 4.331 4.470 -0.001 0.000 0.239 95 S C 0.923 175.568 174.600 0.073 0.000 0.989 95 S CA 1.307 59.567 58.200 0.100 0.000 0.951 95 S CB -0.605 62.654 63.200 0.099 0.000 0.759 95 S HN 0.825 nan 8.310 nan 0.000 0.523 96 D N 0.518 120.962 120.400 0.072 0.000 2.340 96 D HA 0.197 4.836 4.640 -0.001 0.000 0.220 96 D C 1.416 177.734 176.300 0.029 0.000 1.039 96 D CA 0.646 54.678 54.000 0.054 0.000 0.866 96 D CB -0.636 40.202 40.800 0.063 0.000 0.913 96 D HN 0.561 nan 8.370 nan 0.000 0.523 97 G N -0.129 108.683 108.800 0.020 0.000 2.175 97 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 97 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 97 G C 0.213 175.096 174.900 -0.029 0.000 0.982 97 G CA 0.012 45.115 45.100 0.005 0.000 0.641 97 G HN 0.424 nan 8.290 nan 0.000 0.527 98 N N -0.061 118.597 118.700 -0.071 0.000 2.530 98 N HA 0.670 5.409 4.740 -0.001 0.000 0.283 98 N C -0.455 174.989 175.510 -0.112 0.000 1.238 98 N CA 0.157 53.120 53.050 -0.145 0.000 0.971 98 N CB 0.929 39.204 38.487 -0.353 0.000 1.195 98 N HN 0.081 nan 8.380 nan 0.000 0.583 99 T N 0.941 115.430 114.554 -0.109 0.000 2.824 99 T HA 0.382 4.732 4.350 -0.001 0.000 0.282 99 T C -0.527 174.129 174.700 -0.073 0.000 0.993 99 T CA -0.477 61.584 62.100 -0.065 0.000 0.967 99 T CB 1.244 70.103 68.868 -0.014 0.000 0.960 99 T HN 0.219 nan 8.240 nan 0.000 0.441 100 L N 3.778 124.911 121.223 -0.151 0.000 2.264 100 L HA 0.789 5.128 4.340 -0.001 0.000 0.289 100 L C -0.337 176.499 176.870 -0.057 0.000 1.044 100 L CA -0.196 54.529 54.840 -0.191 0.000 0.807 100 L CB 0.343 42.073 42.059 -0.549 0.000 1.192 100 L HN 0.754 nan 8.230 nan 0.000 0.425 101 A N 5.120 127.972 122.820 0.053 0.000 2.343 101 A HA 0.803 5.123 4.320 -0.001 0.000 0.316 101 A C -1.348 176.317 177.584 0.135 0.000 1.104 101 A CA -0.552 51.554 52.037 0.116 0.000 0.768 101 A CB 1.536 20.682 19.000 0.243 0.000 1.213 101 A HN 0.496 nan 8.150 nan 0.000 0.456 102 V N 3.266 123.268 119.914 0.147 0.000 2.531 102 V HA 0.430 4.549 4.120 -0.001 0.000 0.301 102 V C -0.580 175.646 176.094 0.221 0.000 1.034 102 V CA -0.487 61.948 62.300 0.225 0.000 0.865 102 V CB 1.378 33.351 31.823 0.250 0.000 0.995 102 V HN 0.879 nan 8.190 nan 0.000 0.424 103 L N 6.648 128.025 121.223 0.257 0.000 2.307 103 L HA 0.819 5.158 4.340 -0.001 0.000 0.282 103 L C -0.836 176.244 176.870 0.350 0.000 1.051 103 L CA 0.140 55.088 54.840 0.179 0.000 0.804 103 L CB 1.110 43.283 42.059 0.189 0.000 1.197 103 L HN 0.597 nan 8.230 nan 0.000 0.431 104 F N 1.867 121.993 119.950 0.294 0.000 2.556 104 F HA 0.774 5.301 4.527 -0.001 0.000 0.314 104 F C -0.507 175.466 175.800 0.290 0.000 1.106 104 F CA -0.952 57.240 58.000 0.319 0.000 0.911 104 F CB 1.597 40.750 39.000 0.254 0.000 1.190 104 F HN 0.432 nan 8.300 nan 0.000 0.448 105 S N 2.649 118.655 115.700 0.509 0.000 2.779 105 S HA 0.678 5.148 4.470 -0.001 0.000 0.293 105 S C -1.727 173.115 174.600 0.405 0.000 1.150 105 S CA -0.477 57.956 58.200 0.388 0.000 1.057 105 S CB 1.114 64.548 63.200 0.389 0.000 1.021 105 S HN 0.646 nan 8.310 nan 0.000 0.485 106 V N 7.688 127.807 119.914 0.342 0.000 2.304 106 V HA 0.482 4.601 4.120 -0.001 0.000 0.278 106 V C -2.249 173.945 176.094 0.167 0.000 1.018 106 V CA -1.757 60.716 62.300 0.289 0.000 0.814 106 V CB 1.014 33.014 31.823 0.295 0.000 1.021 106 V HN 0.650 nan 8.190 nan 0.000 0.440 107 P HA 0.233 nan 4.420 nan 0.000 0.276 107 P C 0.122 177.333 177.300 -0.148 0.000 1.261 107 P CA -0.253 62.824 63.100 -0.040 0.000 0.800 107 P CB 1.418 33.114 31.700 -0.007 0.000 1.066 108 Y N -0.092 120.148 120.300 -0.100 0.000 2.201 108 Y HA 0.017 4.566 4.550 -0.001 0.000 0.292 108 Y C 0.880 176.724 175.900 -0.094 0.000 1.119 108 Y CA 1.117 59.179 58.100 -0.064 0.000 1.127 108 Y CB 0.148 38.621 38.460 0.021 0.000 1.019 108 Y HN 0.215 nan 8.280 nan 0.000 0.514 109 D N -0.238 120.261 120.400 0.165 0.000 2.441 109 D HA 0.025 4.664 4.640 -0.001 0.000 0.221 109 D C -0.398 175.943 176.300 0.069 0.000 1.156 109 D CA -0.122 53.971 54.000 0.155 0.000 0.896 109 D CB 0.039 41.019 40.800 0.301 0.000 1.028 109 D HN 0.261 nan 8.370 nan 0.000 0.509 110 Y N 2.015 122.388 120.300 0.121 0.000 2.578 110 Y HA 0.018 4.568 4.550 -0.001 0.000 0.297 110 Y C 1.838 177.751 175.900 0.023 0.000 1.176 110 Y CA 0.043 58.196 58.100 0.088 0.000 1.315 110 Y CB -0.064 38.413 38.460 0.028 0.000 1.031 110 Y HN 0.372 nan 8.280 nan 0.000 0.524 111 N N -1.301 117.466 118.700 0.112 0.000 2.216 111 N HA -0.166 4.573 4.740 -0.001 0.000 0.183 111 N C 1.111 176.476 175.510 -0.243 0.000 1.017 111 N CA 1.380 54.387 53.050 -0.071 0.000 0.861 111 N CB -0.374 38.056 38.487 -0.094 0.000 0.986 111 N HN 0.447 nan 8.380 nan 0.000 0.428 112 W N -0.883 120.291 121.300 -0.211 0.000 2.735 112 W HA 0.223 4.882 4.660 -0.001 0.000 0.264 112 W C 0.056 176.358 176.519 -0.362 0.000 1.233 112 W CA -0.140 56.942 57.345 -0.438 0.000 1.408 112 W CB 0.148 29.064 29.460 -0.905 0.000 1.038 112 W HN -0.133 nan 8.180 nan 0.000 0.603 113 Y N -0.476 120.039 120.300 0.358 0.000 2.650 113 Y HA 0.664 5.213 4.550 -0.001 0.000 0.331 113 Y C 0.432 176.526 175.900 0.323 0.000 1.082 113 Y CA -2.076 56.227 58.100 0.338 0.000 1.171 113 Y CB 1.046 39.671 38.460 0.275 0.000 1.326 113 Y HN -0.489 nan 8.280 nan 0.000 0.513 114 S N -0.125 115.909 115.700 0.556 0.000 2.667 114 S HA 0.387 4.857 4.470 -0.001 0.000 0.292 114 S C -1.221 173.508 174.600 0.215 0.000 1.126 114 S CA -1.098 57.284 58.200 0.302 0.000 0.881 114 S CB 1.185 64.339 63.200 -0.076 0.000 1.132 114 S HN 0.509 nan 8.310 nan 0.000 0.492 115 N N 0.672 119.455 118.700 0.138 0.000 2.492 115 N HA 0.326 5.066 4.740 -0.001 0.000 0.262 115 N C -1.395 174.027 175.510 -0.148 0.000 1.202 115 N CA 0.390 53.527 53.050 0.145 0.000 0.926 115 N CB 0.096 38.688 38.487 0.175 0.000 1.078 115 N HN 0.488 nan 8.380 nan 0.000 0.454 116 W N 1.817 123.317 121.300 0.334 0.000 3.033 116 W HA 0.606 5.265 4.660 -0.001 0.000 0.336 116 W C -0.498 176.277 176.519 0.427 0.000 1.173 116 W CA -0.783 56.729 57.345 0.279 0.000 1.185 116 W CB 1.115 30.677 29.460 0.171 0.000 1.425 116 W HN 0.375 nan 8.180 nan 0.000 0.536 117 W N 1.622 123.188 121.300 0.444 0.000 3.075 117 W HA 0.698 5.357 4.660 -0.000 0.000 0.334 117 W C -1.782 174.931 176.519 0.325 0.000 1.243 117 W CA -0.993 56.572 57.345 0.367 0.000 1.170 117 W CB 1.513 31.174 29.460 0.335 0.000 1.452 117 W HN 0.395 nan 8.180 nan 0.000 0.572 118 N N -0.011 118.944 118.700 0.424 0.000 2.710 118 N HA 0.614 5.353 4.740 -0.001 0.000 0.257 118 N C -2.227 173.499 175.510 0.360 0.000 1.327 118 N CA -0.461 52.680 53.050 0.152 0.000 0.861 118 N CB 2.649 41.124 38.487 -0.019 0.000 1.532 118 N HN 0.339 nan 8.380 nan 0.000 0.499 119 V N 2.301 122.386 119.914 0.286 0.000 2.623 119 V HA 0.684 4.803 4.120 -0.001 0.000 0.304 119 V C -0.609 175.572 176.094 0.146 0.000 1.054 119 V CA -0.728 61.739 62.300 0.279 0.000 0.882 119 V CB 1.805 33.865 31.823 0.396 0.000 1.002 119 V HN 0.552 nan 8.190 nan 0.000 0.424 120 R N 2.474 123.026 120.500 0.087 0.000 2.740 120 R HA 0.710 5.049 4.340 -0.001 0.000 0.273 120 R C -1.523 174.756 176.300 -0.035 0.000 0.998 120 R CA -0.767 55.322 56.100 -0.018 0.000 0.900 120 R CB 2.427 32.634 30.300 -0.154 0.000 1.223 120 R HN 0.443 nan 8.270 nan 0.000 0.466 121 V N 2.942 122.809 119.914 -0.079 0.000 2.398 121 V HA 0.420 4.539 4.120 -0.001 0.000 0.286 121 V C -0.812 175.160 176.094 -0.202 0.000 1.026 121 V CA -0.630 61.606 62.300 -0.106 0.000 0.868 121 V CB 1.079 32.838 31.823 -0.107 0.000 0.982 121 V HN 0.511 nan 8.190 nan 0.000 0.443 122 Y N 2.825 123.048 120.300 -0.129 0.000 2.387 122 Y HA 0.419 4.968 4.550 -0.001 0.000 0.330 122 Y C 0.569 176.361 175.900 -0.179 0.000 1.133 122 Y CA -0.564 57.481 58.100 -0.092 0.000 1.152 122 Y CB 1.357 39.779 38.460 -0.063 0.000 1.215 122 Y HN 0.451 nan 8.280 nan 0.000 0.466 123 K N 1.963 122.402 120.400 0.065 0.000 2.350 123 K HA 0.433 4.752 4.320 -0.001 0.000 0.279 123 K C 0.348 176.964 176.600 0.027 0.000 1.027 123 K CA 0.758 57.051 56.287 0.010 0.000 0.969 123 K CB 0.139 32.715 32.500 0.128 0.000 0.954 123 K HN 0.971 nan 8.250 nan 0.000 0.474 124 G N 2.337 111.131 108.800 -0.012 0.000 2.760 124 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.246 124 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.246 124 G C -1.065 173.823 174.900 -0.021 0.000 1.359 124 G CA -0.679 44.417 45.100 -0.005 0.000 0.861 124 G HN 0.624 nan 8.290 nan 0.000 0.541 125 Q N 0.492 120.278 119.800 -0.024 0.000 2.390 125 Q HA 0.405 4.744 4.340 -0.001 0.000 0.249 125 Q C -0.195 175.769 176.000 -0.060 0.000 0.996 125 Q CA -0.031 55.750 55.803 -0.038 0.000 0.899 125 Q CB 0.923 29.645 28.738 -0.027 0.000 1.216 125 Q HN 0.399 nan 8.270 nan 0.000 0.465 126 K N 3.364 123.709 120.400 -0.092 0.000 2.425 126 K HA 0.371 4.691 4.320 -0.001 0.000 0.259 126 K C -0.470 176.031 176.600 -0.164 0.000 0.978 126 K CA -0.614 55.582 56.287 -0.152 0.000 0.883 126 K CB 1.899 34.241 32.500 -0.265 0.000 1.110 126 K HN 0.320 nan 8.250 nan 0.000 0.436 127 R N 1.043 121.462 120.500 -0.135 0.000 2.643 127 R HA 0.155 4.494 4.340 -0.001 0.000 0.270 127 R C 0.225 176.432 176.300 -0.155 0.000 1.061 127 R CA -0.302 55.724 56.100 -0.123 0.000 1.107 127 R CB 0.486 30.733 30.300 -0.089 0.000 0.999 127 R HN 0.614 nan 8.270 nan 0.000 0.460 128 A N 2.667 125.414 122.820 -0.122 0.000 2.520 128 A HA 0.151 4.470 4.320 -0.001 0.000 0.245 128 A C -0.215 177.272 177.584 -0.161 0.000 1.072 128 A CA 0.005 51.975 52.037 -0.112 0.000 0.761 128 A CB 0.002 18.982 19.000 -0.033 0.000 1.004 128 A HN 0.819 nan 8.150 nan 0.000 0.499 129 D N 0.206 120.411 120.400 -0.325 0.000 2.692 129 D HA 0.223 4.863 4.640 -0.001 0.000 0.303 129 D C 0.516 176.264 176.300 -0.919 0.000 1.278 129 D CA -0.484 53.082 54.000 -0.723 0.000 0.852 129 D CB 0.180 40.730 40.800 -0.416 0.000 1.375 129 D HN 0.236 nan 8.370 nan 0.000 0.453 130 Q N 0.232 119.398 119.800 -1.057 0.000 2.096 130 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 130 Q C 2.023 177.969 176.000 -0.089 0.000 0.982 130 Q CA 2.543 58.075 55.803 -0.452 0.000 0.850 130 Q CB -0.111 28.522 28.738 -0.175 0.000 0.901 130 Q HN 0.538 nan 8.270 nan 0.000 0.422 131 R N -0.675 119.742 120.500 -0.138 0.000 2.081 131 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 131 R C 2.334 178.616 176.300 -0.030 0.000 1.131 131 R CA 1.689 57.757 56.100 -0.054 0.000 0.960 131 R CB -0.329 29.925 30.300 -0.077 0.000 0.856 131 R HN 0.509 nan 8.270 nan 0.000 0.436 132 M N -0.228 119.314 119.600 -0.096 0.000 2.175 132 M HA -0.185 4.294 4.480 -0.001 0.000 0.264 132 M C 1.934 178.260 176.300 0.043 0.000 1.063 132 M CA 1.578 56.836 55.300 -0.070 0.000 1.119 132 M CB -0.265 32.214 32.600 -0.202 0.000 1.377 132 M HN 0.277 nan 8.290 nan 0.000 0.415 133 Y N 1.426 121.700 120.300 -0.044 0.000 2.128 133 Y HA -0.259 4.290 4.550 -0.001 0.000 0.284 133 Y C 1.806 177.745 175.900 0.065 0.000 1.154 133 Y CA 2.386 60.498 58.100 0.019 0.000 1.149 133 Y CB -0.610 37.900 38.460 0.085 0.000 0.976 133 Y HN 0.376 nan 8.280 nan 0.000 0.505 134 E N 0.140 120.241 120.200 -0.165 0.000 2.085 134 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 134 E C 2.084 178.654 176.600 -0.051 0.000 0.994 134 E CA 1.656 57.988 56.400 -0.114 0.000 0.801 134 E CB -0.184 29.571 29.700 0.092 0.000 0.743 134 E HN 0.663 nan 8.360 nan 0.000 0.453 135 E N 0.590 120.833 120.200 0.071 0.000 2.058 135 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 135 E C 2.195 178.807 176.600 0.019 0.000 0.997 135 E CA 0.945 57.445 56.400 0.166 0.000 0.801 135 E CB -0.081 29.743 29.700 0.206 0.000 0.746 135 E HN 0.238 nan 8.360 nan 0.000 0.450 136 L N -0.434 120.777 121.223 -0.019 0.000 2.156 136 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 136 L C 2.406 179.160 176.870 -0.192 0.000 1.095 136 L CA 0.844 55.650 54.840 -0.056 0.000 0.770 136 L CB -0.247 41.834 42.059 0.037 0.000 0.914 136 L HN 0.188 nan 8.230 nan 0.000 0.439 137 Y N -0.966 119.036 120.300 -0.496 0.000 2.269 137 Y HA -0.164 4.385 4.550 -0.001 0.000 0.294 137 Y C 2.106 177.514 175.900 -0.821 0.000 1.120 137 Y CA 1.365 59.022 58.100 -0.738 0.000 1.159 137 Y CB -0.002 37.773 38.460 -1.143 0.000 1.024 137 Y HN -0.002 nan 8.280 nan 0.000 0.532 138 Y N -2.112 117.853 120.300 -0.560 0.000 2.441 138 Y HA 0.072 4.622 4.550 -0.001 0.000 0.288 138 Y C 1.716 177.231 175.900 -0.641 0.000 1.118 138 Y CA 1.431 59.107 58.100 -0.707 0.000 1.215 138 Y CB -0.136 37.822 38.460 -0.837 0.000 1.118 138 Y HN 0.169 nan 8.280 nan 0.000 0.547 139 H N -1.894 117.126 119.070 -0.082 0.000 2.827 139 H HA 0.295 4.850 4.556 -0.001 0.000 0.269 139 H C 0.754 176.000 175.328 -0.137 0.000 1.031 139 H CA -0.019 55.974 56.048 -0.092 0.000 1.202 139 H CB 0.695 30.428 29.762 -0.048 0.000 1.511 139 H HN -0.197 nan 8.280 nan 0.000 0.517 140 R N 0.645 121.077 120.500 -0.112 0.000 2.700 140 R HA 0.217 4.556 4.340 -0.001 0.000 0.399 140 R C -0.129 176.009 176.300 -0.271 0.000 1.115 140 R CA -0.329 55.680 56.100 -0.152 0.000 1.058 140 R CB -0.102 30.126 30.300 -0.120 0.000 1.389 140 R HN 0.072 nan 8.270 nan 0.000 0.582 141 S N 1.743 117.257 115.700 -0.310 0.000 3.524 141 S HA -0.107 4.363 4.470 -0.001 0.000 0.377 141 S C -2.029 172.238 174.600 -0.555 0.000 0.949 141 S CA 0.230 58.199 58.200 -0.384 0.000 1.264 141 S CB -0.946 62.067 63.200 -0.313 0.000 0.918 141 S HN 0.336 nan 8.310 nan 0.000 0.517 142 P HA 0.248 nan 4.420 nan 0.000 0.270 142 P C 0.074 177.096 177.300 -0.463 0.000 1.223 142 P CA -0.210 62.576 63.100 -0.523 0.000 0.785 142 P CB 0.346 31.831 31.700 -0.359 0.000 0.923 143 F N 0.199 119.882 119.950 -0.445 0.000 2.375 143 F HA 0.382 4.908 4.527 -0.001 0.000 0.333 143 F C 1.749 177.379 175.800 -0.284 0.000 1.104 143 F CA -0.338 57.309 58.000 -0.589 0.000 1.149 143 F CB 0.457 38.711 39.000 -1.244 0.000 1.190 143 F HN 0.176 nan 8.300 nan 0.000 0.533 144 R N 0.505 120.907 120.500 -0.163 0.000 2.490 144 R HA 0.428 4.767 4.340 -0.001 0.000 0.278 144 R C 0.259 176.504 176.300 -0.092 0.000 1.069 144 R CA -0.424 55.355 56.100 -0.535 0.000 1.080 144 R CB 0.788 30.649 30.300 -0.732 0.000 1.030 144 R HN 0.897 nan 8.270 nan 0.000 0.491 145 G N 2.948 111.698 108.800 -0.084 0.000 2.716 145 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.296 145 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.296 145 G C -0.304 174.532 174.900 -0.106 0.000 0.811 145 G CA -0.326 44.797 45.100 0.038 0.000 1.758 145 G HN 0.774 nan 8.290 nan 0.000 0.512 146 D N 0.677 121.008 120.400 -0.114 0.000 2.623 146 D HA 0.009 4.648 4.640 -0.001 0.000 0.252 146 D C 0.677 176.853 176.300 -0.207 0.000 1.294 146 D CA -0.994 52.929 54.000 -0.127 0.000 0.824 146 D CB -0.682 40.090 40.800 -0.046 0.000 1.070 146 D HN 0.320 nan 8.370 nan 0.000 0.487 147 N N -0.091 118.361 118.700 -0.413 0.000 2.725 147 N HA -0.115 4.624 4.740 -0.001 0.000 0.249 147 N C 0.045 175.218 175.510 -0.561 0.000 1.103 147 N CA 1.251 53.979 53.050 -0.537 0.000 0.707 147 N CB -1.041 37.392 38.487 -0.089 0.000 1.043 147 N HN 0.555 nan 8.380 nan 0.000 0.553 148 G N -0.867 107.481 108.800 -0.753 0.000 2.524 148 G HA2 0.511 4.470 3.960 -0.001 0.000 0.310 148 G HA3 0.511 4.470 3.960 -0.001 0.000 0.310 148 G C -0.895 173.594 174.900 -0.684 0.000 1.279 148 G CA -0.675 44.128 45.100 -0.495 0.000 0.974 148 G HN 0.209 nan 8.290 nan 0.000 0.484 149 W N 1.080 122.231 121.300 -0.248 0.000 2.287 149 W HA 0.453 5.112 4.660 -0.002 0.000 0.313 149 W C 0.250 176.483 176.519 -0.476 0.000 1.267 149 W CA 0.041 57.311 57.345 -0.125 0.000 1.201 149 W CB 0.850 30.339 29.460 0.048 0.000 1.196 149 W HN 0.292 nan 8.180 nan 0.000 0.536 150 H N 1.928 121.147 119.070 0.248 0.000 2.589 150 H HA 0.410 4.966 4.556 -0.001 0.000 0.351 150 H C -0.663 174.617 175.328 -0.080 0.000 1.074 150 H CA -0.717 55.240 56.048 -0.151 0.000 1.203 150 H CB 2.016 31.201 29.762 -0.962 0.000 1.558 150 H HN 0.182 nan 8.280 nan 0.000 0.522 151 S N 2.097 117.845 115.700 0.080 0.000 2.578 151 S HA 0.661 5.130 4.470 -0.001 0.000 0.301 151 S C -0.114 174.615 174.600 0.215 0.000 1.091 151 S CA -0.844 57.453 58.200 0.162 0.000 1.032 151 S CB 2.324 65.609 63.200 0.143 0.000 1.064 151 S HN 0.643 nan 8.310 nan 0.000 0.508 152 R N 0.662 121.321 120.500 0.265 0.000 2.579 152 R HA 0.458 4.797 4.340 -0.001 0.000 0.260 152 R C -0.384 176.038 176.300 0.204 0.000 1.103 152 R CA -0.596 55.668 56.100 0.273 0.000 0.942 152 R CB 0.829 31.375 30.300 0.411 0.000 1.251 152 R HN 0.824 nan 8.270 nan 0.000 0.450 153 G N 2.949 111.837 108.800 0.147 0.000 2.441 153 G HA2 0.271 4.230 3.960 -0.001 0.000 0.243 153 G HA3 0.271 4.230 3.960 -0.001 0.000 0.243 153 G C 0.448 175.417 174.900 0.115 0.000 1.281 153 G CA -0.506 44.664 45.100 0.116 0.000 0.854 153 G HN 0.549 nan 8.290 nan 0.000 0.560 154 L N 1.888 123.188 121.223 0.129 0.000 2.664 154 L HA 0.314 4.653 4.340 -0.001 0.000 0.233 154 L C 1.578 178.552 176.870 0.173 0.000 1.113 154 L CA 0.475 55.402 54.840 0.144 0.000 0.896 154 L CB -0.574 41.587 42.059 0.169 0.000 1.163 154 L HN 0.980 nan 8.230 nan 0.000 0.497 155 G N -0.600 108.256 108.800 0.094 0.000 2.796 155 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.226 155 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.226 155 G C -0.098 174.873 174.900 0.118 0.000 1.381 155 G CA -0.113 44.966 45.100 -0.034 0.000 0.867 155 G HN 0.279 nan 8.290 nan 0.000 0.552 156 Y N -1.701 118.615 120.300 0.026 0.000 4.079 156 Y HA -0.114 4.436 4.550 -0.001 0.000 0.223 156 Y C 2.401 178.329 175.900 0.048 0.000 1.155 156 Y CA 2.279 60.400 58.100 0.035 0.000 1.805 156 Y CB -1.662 36.820 38.460 0.037 0.000 1.571 156 Y HN 2.722 nan 8.280 nan 0.000 0.654 157 G N -0.983 107.890 108.800 0.122 0.000 2.159 157 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.256 157 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.256 157 G C -0.041 174.935 174.900 0.126 0.000 0.977 157 G CA 0.276 45.438 45.100 0.104 0.000 0.652 157 G HN 0.495 nan 8.290 nan 0.000 0.531 158 L N -0.405 120.912 121.223 0.158 0.000 2.319 158 L HA 0.830 5.169 4.340 -0.001 0.000 0.267 158 L C 0.328 177.293 176.870 0.159 0.000 1.011 158 L CA -1.073 53.869 54.840 0.170 0.000 0.818 158 L CB 2.149 44.329 42.059 0.201 0.000 1.316 158 L HN 0.365 nan 8.230 nan 0.000 0.432 159 K N -0.287 120.215 120.400 0.170 0.000 2.512 159 K HA 0.746 5.066 4.320 -0.001 0.000 0.263 159 K C -1.265 175.464 176.600 0.214 0.000 0.966 159 K CA -0.715 55.677 56.287 0.175 0.000 0.851 159 K CB 2.171 34.757 32.500 0.144 0.000 1.395 159 K HN 0.569 nan 8.250 nan 0.000 0.440 160 S N 0.891 116.739 115.700 0.247 0.000 2.532 160 S HA 0.588 5.058 4.470 -0.001 0.000 0.301 160 S C -0.776 174.023 174.600 0.332 0.000 1.083 160 S CA -0.971 57.416 58.200 0.311 0.000 1.025 160 S CB 1.658 65.080 63.200 0.369 0.000 1.056 160 S HN 0.786 nan 8.310 nan 0.000 0.494 161 R N 0.789 121.513 120.500 0.373 0.000 2.574 161 R HA 0.672 5.012 4.340 -0.001 0.000 0.288 161 R C -0.516 176.113 176.300 0.549 0.000 1.004 161 R CA -0.398 55.951 56.100 0.415 0.000 0.895 161 R CB 1.498 31.959 30.300 0.268 0.000 1.191 161 R HN 1.012 nan 8.270 nan 0.000 0.444 162 G N 2.220 111.370 108.800 0.584 0.000 2.695 162 G HA2 0.624 4.584 3.960 -0.001 0.000 0.290 162 G HA3 0.624 4.584 3.960 -0.001 0.000 0.290 162 G C -2.198 172.634 174.900 -0.114 0.000 1.410 162 G CA -0.513 44.641 45.100 0.090 0.000 0.844 162 G HN 0.413 nan 8.290 nan 0.000 0.478 163 F N 0.549 120.009 119.950 -0.817 0.000 2.588 163 F HA 0.795 5.321 4.527 -0.001 0.000 0.314 163 F C -0.722 174.675 175.800 -0.672 0.000 1.134 163 F CA -1.067 56.393 58.000 -0.899 0.000 0.961 163 F CB 2.331 40.274 39.000 -1.761 0.000 1.239 163 F HN 0.536 nan 8.300 nan 0.000 0.448 164 M N 6.642 125.874 119.600 -0.614 0.000 2.446 164 M HA 0.356 4.835 4.480 -0.001 0.000 0.294 164 M C -1.319 174.811 176.300 -0.283 0.000 1.158 164 M CA -0.697 54.438 55.300 -0.275 0.000 0.899 164 M CB 1.640 34.139 32.600 -0.169 0.000 1.687 164 M HN 0.776 nan 8.290 nan 0.000 0.455 165 N N 1.573 120.260 118.700 -0.021 0.000 2.366 165 N HA 0.225 4.964 4.740 -0.001 0.000 0.277 165 N C 0.110 175.602 175.510 -0.030 0.000 1.275 165 N CA 0.030 53.075 53.050 -0.007 0.000 0.964 165 N CB 0.563 39.114 38.487 0.107 0.000 1.167 165 N HN 0.697 nan 8.380 nan 0.000 0.568 166 S N -2.734 112.931 115.700 -0.058 0.000 2.523 166 S HA 0.104 4.574 4.470 -0.001 0.000 0.217 166 S C 0.741 175.233 174.600 -0.180 0.000 0.996 166 S CA -0.244 57.896 58.200 -0.101 0.000 0.921 166 S CB -0.580 62.536 63.200 -0.140 0.000 0.829 166 S HN 0.797 nan 8.310 nan 0.000 0.495 167 S N 0.321 115.941 115.700 -0.133 0.000 2.730 167 S HA 0.691 5.160 4.470 -0.001 0.000 0.284 167 S C 1.290 175.888 174.600 -0.005 0.000 1.153 167 S CA -0.130 57.938 58.200 -0.220 0.000 0.995 167 S CB 0.780 63.884 63.200 -0.161 0.000 1.058 167 S HN 0.247 nan 8.310 nan 0.000 0.552 168 G N -0.995 107.817 108.800 0.019 0.000 2.598 168 G HA2 0.060 4.019 3.960 -0.001 0.000 0.215 168 G HA3 0.060 4.019 3.960 -0.001 0.000 0.215 168 G C 0.363 175.414 174.900 0.253 0.000 1.131 168 G CA 0.109 45.349 45.100 0.234 0.000 0.785 168 G HN 0.870 nan 8.290 nan 0.000 0.539 169 H N 0.575 119.691 119.070 0.077 0.000 2.746 169 H HA 0.548 5.104 4.556 -0.001 0.000 0.269 169 H C 0.093 175.456 175.328 0.057 0.000 1.248 169 H CA -0.781 55.300 56.048 0.055 0.000 1.258 169 H CB 0.930 30.712 29.762 0.034 0.000 1.441 169 H HN 0.242 nan 8.280 nan 0.000 0.508 170 A N 4.040 126.968 122.820 0.180 0.000 2.306 170 A HA 0.544 4.863 4.320 -0.001 0.000 0.314 170 A C -0.179 177.454 177.584 0.081 0.000 1.164 170 A CA -0.547 51.570 52.037 0.133 0.000 0.822 170 A CB 0.619 19.711 19.000 0.153 0.000 1.130 170 A HN 0.651 nan 8.150 nan 0.000 0.496 171 I N 2.082 122.703 120.570 0.086 0.000 2.436 171 I HA 0.318 4.487 4.170 -0.001 0.000 0.289 171 I C -1.209 174.925 176.117 0.028 0.000 1.010 171 I CA -0.639 60.693 61.300 0.054 0.000 1.098 171 I CB 1.884 39.946 38.000 0.105 0.000 1.266 171 I HN 0.529 nan 8.210 nan 0.000 0.434 172 L N 7.409 128.615 121.223 -0.029 0.000 2.342 172 L HA 0.478 4.817 4.340 -0.001 0.000 0.276 172 L C -0.616 176.183 176.870 -0.118 0.000 0.997 172 L CA -0.036 54.732 54.840 -0.120 0.000 0.838 172 L CB 1.420 43.428 42.059 -0.084 0.000 1.224 172 L HN 0.581 nan 8.230 nan 0.000 0.416 173 E N 5.520 125.626 120.200 -0.157 0.000 2.165 173 E HA 0.586 4.935 4.350 -0.001 0.000 0.266 173 E C -1.466 175.085 176.600 -0.080 0.000 0.889 173 E CA -0.522 55.828 56.400 -0.083 0.000 0.756 173 E CB 1.223 30.935 29.700 0.020 0.000 1.131 173 E HN 0.696 nan 8.360 nan 0.000 0.411 174 I N 3.840 124.361 120.570 -0.081 0.000 2.545 174 I HA 0.317 4.486 4.170 -0.001 0.000 0.292 174 I C -0.637 175.441 176.117 -0.066 0.000 1.040 174 I CA -0.822 60.489 61.300 0.020 0.000 1.068 174 I CB 1.902 39.930 38.000 0.046 0.000 1.251 174 I HN 0.490 nan 8.210 nan 0.000 0.424 175 H N 5.221 124.424 119.070 0.221 0.000 2.589 175 H HA 0.448 5.003 4.556 -0.002 0.000 0.335 175 H C -1.118 174.340 175.328 0.216 0.000 1.019 175 H CA -0.657 55.502 56.048 0.186 0.000 1.213 175 H CB 2.503 32.346 29.762 0.134 0.000 1.472 175 H HN 0.181 nan 8.280 nan 0.000 0.508 176 V N 4.098 124.210 119.914 0.330 0.000 2.370 176 V HA 0.277 4.396 4.120 -0.001 0.000 0.283 176 V C 0.545 176.810 176.094 0.284 0.000 1.023 176 V CA -0.489 62.016 62.300 0.342 0.000 0.857 176 V CB 1.372 33.483 31.823 0.480 0.000 0.985 176 V HN 0.918 nan 8.190 nan 0.000 0.443 177 T N 1.861 116.557 114.554 0.236 0.000 2.858 177 T HA 0.596 4.946 4.350 -0.001 0.000 0.285 177 T C -0.514 174.289 174.700 0.172 0.000 1.052 177 T CA -1.130 61.082 62.100 0.187 0.000 1.009 177 T CB 1.719 70.670 68.868 0.139 0.000 1.241 177 T HN 0.424 nan 8.240 nan 0.000 0.542 178 K N 0.811 121.295 120.400 0.140 0.000 2.298 178 K HA 0.599 4.919 4.320 -0.001 0.000 0.280 178 K C 0.610 177.267 176.600 0.095 0.000 1.032 178 K CA -0.613 55.742 56.287 0.113 0.000 0.958 178 K CB 0.936 33.486 32.500 0.084 0.000 0.978 178 K HN 0.782 nan 8.250 nan 0.000 0.472 179 A N 0.000 122.875 122.820 0.091 0.000 2.254 179 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 179 A CA 0.000 52.083 52.037 0.077 0.000 0.836 179 A CB 0.000 19.044 19.000 0.074 0.000 0.831 179 A HN 0.000 nan 8.150 nan 0.000 0.486