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 2du0_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.633 176.600 0.055 0.000 0.988 1 K CA 0.000 56.315 56.287 0.047 0.000 0.838 1 K CB 0.000 32.531 32.500 0.052 0.000 1.064 2 T N 2.048 116.632 114.554 0.050 0.000 2.886 2 T HA 0.788 5.138 4.350 0.000 0.000 0.292 2 T C -0.849 173.888 174.700 0.062 0.000 1.012 2 T CA -0.555 61.575 62.100 0.050 0.000 0.982 2 T CB 0.888 69.771 68.868 0.025 0.000 1.018 2 T HN 0.710 nan 8.240 nan 0.000 0.451 3 I N 2.520 123.140 120.570 0.083 0.000 2.892 3 I HA 0.823 4.993 4.170 0.000 0.000 0.306 3 I C -1.001 175.168 176.117 0.087 0.000 1.078 3 I CA -0.288 61.082 61.300 0.118 0.000 1.032 3 I CB 1.780 39.897 38.000 0.195 0.000 1.229 3 I HN 0.847 nan 8.210 nan 0.000 0.435 4 S N 4.890 120.643 115.700 0.089 0.000 2.614 4 S HA 0.627 5.098 4.470 0.000 0.000 0.280 4 S C -1.197 173.394 174.600 -0.015 0.000 1.111 4 S CA -0.837 57.330 58.200 -0.054 0.000 0.847 4 S CB 1.260 64.382 63.200 -0.129 0.000 1.079 4 S HN 0.801 nan 8.310 nan 0.000 0.452 5 F N -0.495 119.303 119.950 -0.252 0.000 2.686 5 F HA 0.896 5.424 4.527 0.000 0.000 0.311 5 F C -1.100 174.430 175.800 -0.450 0.000 1.128 5 F CA -0.837 56.919 58.000 -0.406 0.000 0.946 5 F CB 1.241 39.869 39.000 -0.620 0.000 1.336 5 F HN 0.830 nan 8.300 nan 0.000 0.457 6 N N 0.228 118.725 118.700 -0.338 0.000 2.264 6 N HA 0.696 5.436 4.740 0.000 0.000 0.288 6 N C -2.338 172.882 175.510 -0.483 0.000 1.094 6 N CA -0.584 52.278 53.050 -0.313 0.000 0.817 6 N CB 1.873 40.246 38.487 -0.189 0.000 1.604 6 N HN 0.619 nan 8.380 nan 0.000 0.473 7 F N 1.610 121.550 119.950 -0.016 0.000 2.659 7 F HA 0.406 4.933 4.527 0.000 0.000 0.342 7 F C 0.939 176.599 175.800 -0.233 0.000 1.168 7 F CA -0.686 57.211 58.000 -0.172 0.000 1.003 7 F CB 1.435 40.257 39.000 -0.298 0.000 1.267 7 F HN 0.573 nan 8.300 nan 0.000 0.463 8 N N 1.639 120.313 118.700 -0.043 0.000 2.463 8 N HA -0.014 4.726 4.740 0.000 0.000 0.181 8 N C 0.100 175.536 175.510 -0.124 0.000 1.078 8 N CA 0.188 53.207 53.050 -0.052 0.000 0.902 8 N CB 0.347 38.820 38.487 -0.023 0.000 0.970 8 N HN 0.569 nan 8.380 nan 0.000 0.451 9 Q N -0.372 119.256 119.800 -0.287 0.000 2.874 9 Q HA 0.195 4.535 4.340 0.000 0.000 0.303 9 Q C -1.898 173.709 176.000 -0.655 0.000 0.876 9 Q CA -0.605 54.985 55.803 -0.354 0.000 0.765 9 Q CB 0.555 29.192 28.738 -0.170 0.000 1.478 9 Q HN -0.084 nan 8.270 nan 0.000 0.434 10 F N 0.571 120.434 119.950 -0.146 0.000 2.508 10 F HA 0.597 5.124 4.527 0.000 0.000 0.325 10 F C 0.145 175.809 175.800 -0.228 0.000 1.090 10 F CA -0.603 57.287 58.000 -0.184 0.000 0.945 10 F CB 1.596 40.522 39.000 -0.123 0.000 1.156 10 F HN 0.352 nan 8.300 nan 0.000 0.463 11 H N 1.096 120.311 119.070 0.242 0.000 2.492 11 H HA 0.270 4.826 4.556 0.000 0.000 0.345 11 H C -0.562 174.845 175.328 0.131 0.000 1.136 11 H CA -0.858 55.285 56.048 0.159 0.000 1.202 11 H CB 1.734 31.576 29.762 0.134 0.000 1.524 11 H HN 0.604 nan 8.280 nan 0.000 0.506 12 Q N 1.028 120.967 119.800 0.232 0.000 2.369 12 Q HA -0.066 4.274 4.340 0.000 0.000 0.295 12 Q C -0.219 175.855 176.000 0.123 0.000 1.075 12 Q CA 0.392 56.277 55.803 0.137 0.000 0.941 12 Q CB 0.159 28.957 28.738 0.100 0.000 1.260 12 Q HN 0.651 nan 8.270 nan 0.000 0.417 13 N N 1.063 119.814 118.700 0.085 0.000 2.714 13 N HA -0.228 4.512 4.740 0.000 0.000 0.253 13 N C -1.481 174.085 175.510 0.093 0.000 1.024 13 N CA 0.895 53.986 53.050 0.069 0.000 0.726 13 N CB -0.787 37.732 38.487 0.053 0.000 0.908 13 N HN 0.491 nan 8.380 nan 0.000 0.542 14 E N 1.064 121.333 120.200 0.114 0.000 2.290 14 E HA 0.085 4.435 4.350 0.000 0.000 0.277 14 E C 1.169 177.830 176.600 0.103 0.000 1.035 14 E CA -0.162 56.330 56.400 0.152 0.000 0.873 14 E CB 0.626 30.433 29.700 0.178 0.000 1.029 14 E HN 0.487 nan 8.360 nan 0.000 0.419 15 E N 3.022 123.284 120.200 0.102 0.000 2.358 15 E HA -0.168 4.182 4.350 0.000 0.000 0.195 15 E C 1.073 177.683 176.600 0.018 0.000 1.010 15 E CA 0.619 57.047 56.400 0.047 0.000 0.856 15 E CB 0.072 29.795 29.700 0.037 0.000 0.795 15 E HN 0.623 nan 8.360 nan 0.000 0.504 16 Q N 0.331 120.183 119.800 0.087 0.000 2.398 16 Q HA 0.216 4.556 4.340 0.000 0.000 0.204 16 Q C 0.322 176.314 176.000 -0.013 0.000 0.932 16 Q CA 0.239 56.063 55.803 0.035 0.000 0.916 16 Q CB 0.474 29.381 28.738 0.282 0.000 1.024 16 Q HN 0.293 nan 8.270 nan 0.000 0.504 17 L N 0.514 121.770 121.223 0.055 0.000 2.334 17 L HA 0.425 4.765 4.340 0.000 0.000 0.272 17 L C -0.310 176.549 176.870 -0.018 0.000 1.020 17 L CA -0.675 54.183 54.840 0.029 0.000 0.812 17 L CB 1.511 43.586 42.059 0.026 0.000 1.264 17 L HN -0.177 nan 8.230 nan 0.000 0.439 18 K N 2.619 123.006 120.400 -0.022 0.000 2.507 18 K HA 0.435 4.755 4.320 0.000 0.000 0.253 18 K C -1.535 175.055 176.600 -0.018 0.000 0.969 18 K CA -0.706 55.561 56.287 -0.033 0.000 0.908 18 K CB 1.001 33.467 32.500 -0.056 0.000 1.127 18 K HN 0.278 nan 8.250 nan 0.000 0.437 19 L N 3.495 124.706 121.223 -0.020 0.000 2.350 19 L HA 0.363 4.703 4.340 0.000 0.000 0.275 19 L C -0.064 176.796 176.870 -0.016 0.000 1.099 19 L CA 0.188 55.016 54.840 -0.021 0.000 0.808 19 L CB 1.407 43.449 42.059 -0.028 0.000 1.149 19 L HN 0.625 nan 8.230 nan 0.000 0.442 20 Q N 3.193 122.986 119.800 -0.011 0.000 2.372 20 Q HA 0.634 4.974 4.340 0.000 0.000 0.273 20 Q C -0.334 175.659 176.000 -0.012 0.000 1.078 20 Q CA -0.961 54.836 55.803 -0.010 0.000 0.806 20 Q CB 2.641 31.377 28.738 -0.005 0.000 1.332 20 Q HN 0.416 nan 8.270 nan 0.000 0.435 21 R N 0.707 121.200 120.500 -0.013 0.000 3.910 21 R HA -0.215 4.125 4.340 0.000 0.000 0.415 21 R C 0.275 176.569 176.300 -0.009 0.000 0.241 21 R CA 1.735 57.827 56.100 -0.013 0.000 1.327 21 R CB -1.534 28.757 30.300 -0.016 0.000 1.012 21 R HN 0.849 nan 8.270 nan 0.000 0.557 22 D N 1.565 121.962 120.400 -0.006 0.000 2.371 22 D HA 0.185 4.825 4.640 0.000 0.000 0.221 22 D C 0.449 176.747 176.300 -0.003 0.000 0.986 22 D CA 1.045 55.046 54.000 0.001 0.000 0.899 22 D CB -0.209 40.598 40.800 0.012 0.000 0.902 22 D HN 0.574 nan 8.370 nan 0.000 0.530 23 A N 1.277 124.090 122.820 -0.013 0.000 2.520 23 A HA 0.390 4.710 4.320 0.000 0.000 0.245 23 A C 0.617 178.181 177.584 -0.035 0.000 1.072 23 A CA 0.002 52.021 52.037 -0.031 0.000 0.761 23 A CB -0.006 18.970 19.000 -0.041 0.000 1.004 23 A HN 0.280 nan 8.150 nan 0.000 0.499 24 R N 1.275 121.747 120.500 -0.046 0.000 2.680 24 R HA 0.656 4.996 4.340 0.000 0.000 0.269 24 R C -1.800 174.469 176.300 -0.052 0.000 1.026 24 R CA -0.763 55.315 56.100 -0.036 0.000 0.889 24 R CB 0.835 31.128 30.300 -0.011 0.000 1.241 24 R HN 0.417 nan 8.270 nan 0.000 0.463 25 I N 3.189 123.741 120.570 -0.031 0.000 2.304 25 I HA 0.223 4.393 4.170 0.000 0.000 0.291 25 I C 0.534 176.667 176.117 0.026 0.000 1.018 25 I CA -0.660 60.632 61.300 -0.014 0.000 1.260 25 I CB 1.702 39.719 38.000 0.028 0.000 1.390 25 I HN 0.894 nan 8.210 nan 0.000 0.475 26 S N 3.663 119.381 115.700 0.030 0.000 2.589 26 S HA 0.027 4.497 4.470 0.000 0.000 0.265 26 S C 1.420 176.059 174.600 0.066 0.000 1.342 26 S CA -0.078 58.148 58.200 0.042 0.000 1.005 26 S CB 1.234 64.457 63.200 0.038 0.000 0.909 26 S HN 0.768 nan 8.310 nan 0.000 0.555 27 S N 1.081 116.816 115.700 0.059 0.000 2.400 27 S HA -0.201 4.269 4.470 0.000 0.000 0.232 27 S C 1.129 175.779 174.600 0.082 0.000 1.025 27 S CA 1.057 59.297 58.200 0.067 0.000 0.993 27 S CB -1.001 62.229 63.200 0.051 0.000 0.808 27 S HN 0.951 nan 8.310 nan 0.000 0.478 28 N N 0.799 119.544 118.700 0.075 0.000 2.455 28 N HA 0.317 5.057 4.740 0.000 0.000 0.258 28 N C 0.557 176.125 175.510 0.097 0.000 1.158 28 N CA 0.649 53.748 53.050 0.081 0.000 0.893 28 N CB -0.354 38.170 38.487 0.062 0.000 1.173 28 N HN 0.670 nan 8.380 nan 0.000 0.503 29 S N -1.894 113.878 115.700 0.121 0.000 3.171 29 S HA -0.167 4.303 4.470 0.000 0.000 0.279 29 S C 0.086 174.809 174.600 0.205 0.000 1.294 29 S CA 0.906 59.188 58.200 0.137 0.000 1.077 29 S CB -2.467 nan 63.200 nan 0.000 1.298 29 S HN 1.122 nan 8.310 nan 0.000 0.666 30 V N -0.051 119.959 119.914 0.161 0.000 2.630 30 V HA 0.899 5.019 4.120 0.000 0.000 0.305 30 V C 0.134 176.251 176.094 0.039 0.000 1.046 30 V CA -0.859 61.541 62.300 0.166 0.000 0.934 30 V CB 1.710 33.589 31.823 0.093 0.000 1.003 30 V HN 1.239 nan 8.190 nan 0.000 0.451 31 L N 5.022 126.161 121.223 -0.141 0.000 2.268 31 L HA 0.526 4.866 4.340 0.000 0.000 0.289 31 L C 0.163 176.895 176.870 -0.231 0.000 1.064 31 L CA 0.308 54.902 54.840 -0.411 0.000 0.824 31 L CB 0.084 41.510 42.059 -1.055 0.000 1.202 31 L HN 0.835 nan 8.230 nan 0.000 0.433 32 E N 5.642 125.763 120.200 -0.132 0.000 2.001 32 E HA 0.128 4.478 4.350 0.000 0.000 0.279 32 E C 0.804 177.366 176.600 -0.063 0.000 1.045 32 E CA -0.166 56.193 56.400 -0.068 0.000 0.833 32 E CB 1.025 30.708 29.700 -0.027 0.000 1.077 32 E HN 0.738 nan 8.360 nan 0.000 0.397 33 L N 1.876 123.069 121.223 -0.051 0.000 2.056 33 L HA -0.073 4.267 4.340 0.000 0.000 0.207 33 L C 1.350 178.236 176.870 0.027 0.000 1.078 33 L CA 1.057 55.881 54.840 -0.027 0.000 0.749 33 L CB -0.367 41.677 42.059 -0.025 0.000 0.901 33 L HN 0.486 nan 8.230 nan 0.000 0.433 34 T N -2.655 111.952 114.554 0.087 0.000 2.888 34 T HA 0.276 4.626 4.350 0.000 0.000 0.284 34 T C -0.266 174.477 174.700 0.072 0.000 1.017 34 T CA -0.925 61.241 62.100 0.109 0.000 1.022 34 T CB 2.259 71.273 68.868 0.243 0.000 1.013 34 T HN -0.060 nan 8.240 nan 0.000 0.465 35 K N 0.872 121.312 120.400 0.066 0.000 2.530 35 K HA 0.252 4.572 4.320 0.000 0.000 0.280 35 K C -0.868 175.768 176.600 0.060 0.000 1.004 35 K CA -0.129 56.193 56.287 0.058 0.000 1.071 35 K CB 0.054 32.595 32.500 0.067 0.000 0.876 35 K HN 0.549 nan 8.250 nan 0.000 0.487 36 V N 6.091 126.031 119.914 0.043 0.000 2.577 36 V HA 0.318 4.438 4.120 0.000 0.000 0.294 36 V C -1.223 174.892 176.094 0.034 0.000 1.052 36 V CA -0.716 61.606 62.300 0.036 0.000 0.891 36 V CB 1.694 33.525 31.823 0.013 0.000 1.017 36 V HN 0.536 nan 8.190 nan 0.000 0.436 37 V N 3.361 123.301 119.914 0.042 0.000 2.347 37 V HA 0.590 4.710 4.120 0.000 0.000 0.280 37 V C 0.520 176.632 176.094 0.031 0.000 1.021 37 V CA -0.070 62.252 62.300 0.037 0.000 0.847 37 V CB 0.774 32.623 31.823 0.044 0.000 0.990 37 V HN 1.049 nan 8.190 nan 0.000 0.444 38 N N 3.637 122.351 118.700 0.023 0.000 2.696 38 N HA -0.208 4.532 4.740 0.000 0.000 0.256 38 N C 1.101 176.619 175.510 0.013 0.000 1.031 38 N CA 0.548 53.609 53.050 0.018 0.000 0.730 38 N CB -0.942 37.557 38.487 0.019 0.000 0.894 38 N HN 1.856 nan 8.380 nan 0.000 0.544 39 G N -1.417 107.387 108.800 0.007 0.000 2.168 39 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 39 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 39 G C -0.047 174.841 174.900 -0.020 0.000 0.997 39 G CA 0.473 45.568 45.100 -0.008 0.000 0.708 39 G HN 0.455 nan 8.290 nan 0.000 0.520 40 V N 1.917 121.832 119.914 0.001 0.000 2.443 40 V HA 0.499 4.619 4.120 0.000 0.000 0.293 40 V C -1.803 174.311 176.094 0.034 0.000 1.021 40 V CA -1.676 60.629 62.300 0.008 0.000 0.848 40 V CB 2.377 34.243 31.823 0.072 0.000 0.998 40 V HN 0.173 nan 8.190 nan 0.000 0.424 41 P HA 0.153 nan 4.420 nan 0.000 0.271 41 P C -0.247 177.138 177.300 0.142 0.000 1.216 41 P CA 0.287 63.413 63.100 0.044 0.000 0.776 41 P CB 1.177 32.864 31.700 -0.022 0.000 0.881 42 T N 2.571 117.217 114.554 0.153 0.000 2.952 42 T HA 0.534 4.884 4.350 0.000 0.000 0.286 42 T C -0.355 174.532 174.700 0.311 0.000 1.024 42 T CA -0.549 61.684 62.100 0.223 0.000 1.029 42 T CB 0.276 69.266 68.868 0.204 0.000 1.094 42 T HN 0.423 nan 8.240 nan 0.000 0.515 43 W N 2.534 123.858 121.300 0.041 0.000 2.181 43 W HA 0.427 5.087 4.660 0.000 0.000 0.415 43 W C 0.359 176.884 176.519 0.011 0.000 1.689 43 W CA -1.434 55.924 57.345 0.021 0.000 1.859 43 W CB -1.341 28.114 29.460 -0.008 0.000 1.425 43 W HN 0.761 nan 8.180 nan 0.000 0.713 44 N N -0.005 118.518 118.700 -0.294 0.000 2.721 44 N HA -0.246 4.494 4.740 0.000 0.000 0.249 44 N C -1.167 174.246 175.510 -0.162 0.000 1.072 44 N CA 1.272 54.052 53.050 -0.451 0.000 0.710 44 N CB -1.293 36.681 38.487 -0.855 0.000 0.993 44 N HN 0.691 nan 8.380 nan 0.000 0.547 45 S N -0.825 114.852 115.700 -0.039 0.000 2.503 45 S HA 0.815 5.285 4.470 0.000 0.000 0.301 45 S C -0.704 173.902 174.600 0.009 0.000 1.087 45 S CA 0.062 58.267 58.200 0.009 0.000 1.042 45 S CB 1.547 64.789 63.200 0.071 0.000 1.043 45 S HN 0.240 nan 8.310 nan 0.000 0.489 46 T N 2.598 117.152 114.554 -0.000 0.000 3.032 46 T HA 0.706 5.056 4.350 0.000 0.000 0.312 46 T C -0.459 174.237 174.700 -0.007 0.000 1.078 46 T CA -0.644 61.452 62.100 -0.007 0.000 1.028 46 T CB 1.509 70.363 68.868 -0.024 0.000 1.091 46 T HN 0.925 nan 8.240 nan 0.000 0.457 47 G N 2.000 110.794 108.800 -0.009 0.000 2.733 47 G HA2 0.751 4.711 3.960 0.000 0.000 0.297 47 G HA3 0.751 4.711 3.960 0.000 0.000 0.297 47 G C -1.617 173.275 174.900 -0.012 0.000 1.422 47 G CA -0.859 44.234 45.100 -0.011 0.000 0.942 47 G HN 0.622 nan 8.290 nan 0.000 0.510 48 R N -0.564 119.936 120.500 0.001 0.000 2.837 48 R HA 0.826 5.166 4.340 0.000 0.000 0.271 48 R C -0.926 175.397 176.300 0.039 0.000 0.993 48 R CA -0.855 55.270 56.100 0.042 0.000 0.931 48 R CB 2.674 33.012 30.300 0.064 0.000 1.206 48 R HN 0.806 nan 8.270 nan 0.000 0.474 49 A N 2.595 125.459 122.820 0.074 0.000 2.414 49 A HA 0.515 4.836 4.320 0.000 0.000 0.286 49 A C -1.358 176.257 177.584 0.053 0.000 1.073 49 A CA -0.660 51.402 52.037 0.041 0.000 0.727 49 A CB 0.923 19.923 19.000 -0.000 0.000 1.215 49 A HN 0.322 nan 8.150 nan 0.000 0.430 50 L N 1.566 122.813 121.223 0.040 0.000 2.330 50 L HA 0.420 4.760 4.340 0.000 0.000 0.271 50 L C -0.315 176.619 176.870 0.107 0.000 1.013 50 L CA -0.658 54.187 54.840 0.008 0.000 0.816 50 L CB 1.207 43.233 42.059 -0.055 0.000 1.287 50 L HN 0.795 nan 8.230 nan 0.000 0.435 51 Y N 1.355 121.646 120.300 -0.016 0.000 2.436 51 Y HA 0.252 4.802 4.550 0.000 0.000 0.336 51 Y C 1.297 177.097 175.900 -0.167 0.000 1.049 51 Y CA 0.002 58.012 58.100 -0.150 0.000 1.294 51 Y CB 1.256 39.456 38.460 -0.433 0.000 1.179 51 Y HN 0.793 nan 8.280 nan 0.000 0.520 52 A N 5.887 128.370 122.820 -0.563 0.000 1.929 52 A HA -0.239 4.081 4.320 0.000 0.000 0.221 52 A C 1.092 178.386 177.584 -0.482 0.000 1.211 52 A CA 1.712 53.467 52.037 -0.471 0.000 0.657 52 A CB -0.564 18.183 19.000 -0.422 0.000 0.827 52 A HN 0.740 nan 8.150 nan 0.000 0.462 53 K N 0.395 120.327 120.400 -0.779 0.000 2.143 53 K HA 0.382 4.702 4.320 0.000 0.000 0.272 53 K C -2.696 173.815 176.600 -0.149 0.000 1.001 53 K CA -2.082 53.974 56.287 -0.385 0.000 0.915 53 K CB 0.891 33.205 32.500 -0.310 0.000 1.047 53 K HN 0.231 nan 8.250 nan 0.000 0.458 54 P HA 0.046 nan 4.420 nan 0.000 0.278 54 P C -0.665 176.650 177.300 0.024 0.000 1.238 54 P CA -0.452 62.626 63.100 -0.037 0.000 0.794 54 P CB 1.035 32.705 31.700 -0.051 0.000 0.955 55 V N -0.037 119.894 119.914 0.028 0.000 2.628 55 V HA 0.467 4.587 4.120 0.000 0.000 0.306 55 V C -0.236 175.898 176.094 0.065 0.000 1.045 55 V CA -1.040 61.306 62.300 0.077 0.000 0.905 55 V CB 1.596 33.476 31.823 0.095 0.000 0.997 55 V HN 0.524 nan 8.190 nan 0.000 0.436 56 Q N 2.154 122.005 119.800 0.085 0.000 2.377 56 Q HA 0.428 4.769 4.340 0.000 0.000 0.249 56 Q C 0.595 176.681 176.000 0.144 0.000 1.005 56 Q CA -0.321 55.523 55.803 0.068 0.000 0.912 56 Q CB 1.717 30.477 28.738 0.036 0.000 1.223 56 Q HN 1.021 nan 8.270 nan 0.000 0.459 57 V N 2.815 122.843 119.914 0.190 0.000 3.235 57 V HA 0.232 4.352 4.120 0.000 0.000 0.259 57 V C 0.228 176.581 176.094 0.432 0.000 1.133 57 V CA 0.066 62.553 62.300 0.311 0.000 1.128 57 V CB -0.724 31.293 31.823 0.324 0.000 0.757 57 V HN 0.701 nan 8.190 nan 0.000 0.469 58 W N -0.367 120.993 121.300 0.100 0.000 3.248 58 W HA 0.668 5.328 4.660 0.000 0.000 0.311 58 W C -2.441 174.120 176.519 0.069 0.000 1.258 58 W CA -1.328 56.071 57.345 0.091 0.000 1.191 58 W CB 1.326 30.841 29.460 0.092 0.000 1.389 58 W HN 0.068 nan 8.180 nan 0.000 0.561 59 D N 0.976 121.493 120.400 0.194 0.000 2.344 59 D HA 0.289 4.929 4.640 0.000 0.000 0.239 59 D C 0.801 177.130 176.300 0.047 0.000 1.064 59 D CA -0.226 53.766 54.000 -0.013 0.000 0.829 59 D CB 2.486 43.315 40.800 0.049 0.000 1.129 59 D HN 0.359 nan 8.370 nan 0.000 0.506 60 S N 2.176 117.755 115.700 -0.202 0.000 2.399 60 S HA -0.140 4.330 4.470 0.000 0.000 0.231 60 S C 1.595 176.230 174.600 0.059 0.000 1.022 60 S CA 1.762 59.926 58.200 -0.060 0.000 0.983 60 S CB -0.040 63.030 63.200 -0.217 0.000 0.803 60 S HN 0.649 nan 8.310 nan 0.000 0.480 61 T N 1.078 115.643 114.554 0.018 0.000 2.737 61 T HA -0.082 4.268 4.350 0.000 0.000 0.265 61 T C 2.073 176.811 174.700 0.064 0.000 1.038 61 T CA 1.931 64.052 62.100 0.034 0.000 1.144 61 T CB -0.667 68.210 68.868 0.014 0.000 0.866 61 T HN 0.786 nan 8.240 nan 0.000 0.434 62 T N -1.700 112.903 114.554 0.081 0.000 3.057 62 T HA 0.397 4.747 4.350 0.000 0.000 0.254 62 T C 1.890 176.666 174.700 0.126 0.000 1.094 62 T CA 0.927 63.081 62.100 0.090 0.000 1.088 62 T CB -0.006 68.912 68.868 0.082 0.000 0.934 62 T HN 0.525 nan 8.240 nan 0.000 0.497 63 G N 1.648 110.565 108.800 0.194 0.000 2.179 63 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 63 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 63 G C -0.062 174.975 174.900 0.228 0.000 0.977 63 G CA 0.042 45.288 45.100 0.243 0.000 0.641 63 G HN 0.690 nan 8.290 nan 0.000 0.533 64 N N -0.354 118.471 118.700 0.208 0.000 2.518 64 N HA 0.423 5.163 4.740 0.000 0.000 0.266 64 N C -0.219 175.447 175.510 0.260 0.000 1.196 64 N CA 0.326 53.486 53.050 0.183 0.000 0.947 64 N CB 2.107 40.678 38.487 0.140 0.000 1.098 64 N HN 0.271 nan 8.380 nan 0.000 0.450 65 V N 1.419 121.462 119.914 0.215 0.000 2.628 65 V HA 0.709 4.829 4.120 0.000 0.000 0.306 65 V C -0.367 175.883 176.094 0.260 0.000 1.045 65 V CA -0.553 61.910 62.300 0.272 0.000 0.905 65 V CB 1.371 33.317 31.823 0.205 0.000 0.997 65 V HN 0.759 nan 8.190 nan 0.000 0.436 66 A N 4.560 127.569 122.820 0.314 0.000 2.351 66 A HA 0.739 5.059 4.320 0.000 0.000 0.257 66 A C 0.301 178.101 177.584 0.361 0.000 1.087 66 A CA -0.123 52.093 52.037 0.298 0.000 0.798 66 A CB 0.561 19.748 19.000 0.310 0.000 1.033 66 A HN 0.982 nan 8.150 nan 0.000 0.488 67 S N -0.199 115.654 115.700 0.254 0.000 2.537 67 S HA 0.813 5.283 4.470 0.000 0.000 0.301 67 S C -0.823 173.908 174.600 0.219 0.000 1.092 67 S CA -0.269 58.038 58.200 0.179 0.000 1.048 67 S CB 0.885 64.100 63.200 0.025 0.000 1.053 67 S HN 0.927 nan 8.310 nan 0.000 0.501 68 F N 0.011 120.017 119.950 0.092 0.000 2.668 68 F HA 0.790 5.317 4.527 0.000 0.000 0.309 68 F C -1.049 174.664 175.800 -0.145 0.000 1.117 68 F CA -1.000 56.938 58.000 -0.103 0.000 0.951 68 F CB 1.265 40.179 39.000 -0.144 0.000 1.323 68 F HN 0.534 nan 8.300 nan 0.000 0.451 69 E N 0.882 121.069 120.200 -0.022 0.000 2.292 69 E HA 0.562 4.912 4.350 0.000 0.000 0.272 69 E C -1.887 174.661 176.600 -0.088 0.000 0.881 69 E CA -0.689 55.664 56.400 -0.078 0.000 0.754 69 E CB 2.310 31.927 29.700 -0.139 0.000 1.201 69 E HN 0.938 nan 8.360 nan 0.000 0.425 70 T N 3.360 117.942 114.554 0.048 0.000 2.971 70 T HA 0.549 4.899 4.350 0.000 0.000 0.304 70 T C -1.383 173.411 174.700 0.156 0.000 1.038 70 T CA -0.589 61.600 62.100 0.149 0.000 1.007 70 T CB 0.847 69.925 68.868 0.350 0.000 1.055 70 T HN 0.479 nan 8.240 nan 0.000 0.451 71 R N 2.884 123.528 120.500 0.239 0.000 2.686 71 R HA 0.820 5.160 4.340 0.000 0.000 0.286 71 R C -1.189 175.369 176.300 0.430 0.000 0.969 71 R CA -0.761 55.429 56.100 0.150 0.000 0.898 71 R CB 1.697 32.025 30.300 0.047 0.000 1.183 71 R HN 0.660 nan 8.270 nan 0.000 0.456 72 F N -2.062 118.010 119.950 0.203 0.000 2.693 72 F HA 0.623 5.150 4.527 0.000 0.000 0.309 72 F C -1.255 174.598 175.800 0.089 0.000 1.129 72 F CA -0.973 57.174 58.000 0.245 0.000 0.948 72 F CB 1.731 40.935 39.000 0.339 0.000 1.315 72 F HN 0.211 nan 8.300 nan 0.000 0.447 73 S N 1.721 117.609 115.700 0.313 0.000 2.482 73 S HA 0.816 5.286 4.470 0.000 0.000 0.303 73 S C -1.230 173.496 174.600 0.211 0.000 1.091 73 S CA -0.599 57.654 58.200 0.089 0.000 1.057 73 S CB 1.385 64.606 63.200 0.035 0.000 1.031 73 S HN 0.726 nan 8.310 nan 0.000 0.485 74 F N -0.059 119.906 119.950 0.026 0.000 2.650 74 F HA 0.909 5.436 4.527 0.000 0.000 0.320 74 F C -0.481 175.324 175.800 0.008 0.000 1.091 74 F CA -1.081 56.920 58.000 0.002 0.000 0.962 74 F CB 1.330 40.315 39.000 -0.025 0.000 1.363 74 F HN 0.435 nan 8.300 nan 0.000 0.482 75 S N 1.299 117.244 115.700 0.408 0.000 2.575 75 S HA 0.745 5.215 4.470 0.000 0.000 0.278 75 S C -1.565 173.227 174.600 0.320 0.000 1.139 75 S CA -0.579 57.786 58.200 0.274 0.000 0.954 75 S CB 0.876 64.145 63.200 0.115 0.000 1.054 75 S HN 0.678 nan 8.310 nan 0.000 0.483 76 I N 4.322 125.080 120.570 0.313 0.000 2.411 76 I HA 0.445 4.615 4.170 0.000 0.000 0.284 76 I C -0.063 176.102 176.117 0.080 0.000 1.012 76 I CA -0.582 60.824 61.300 0.178 0.000 1.119 76 I CB 1.659 39.829 38.000 0.283 0.000 1.261 76 I HN 0.506 nan 8.210 nan 0.000 0.448 77 R N 5.943 126.435 120.500 -0.013 0.000 2.294 77 R HA 0.397 4.737 4.340 0.000 0.000 0.319 77 R C -0.763 175.482 176.300 -0.092 0.000 0.984 77 R CA -0.403 55.670 56.100 -0.045 0.000 0.861 77 R CB 1.004 31.266 30.300 -0.063 0.000 1.104 77 R HN 0.554 nan 8.270 nan 0.000 0.451 78 Q N 5.539 125.292 119.800 -0.078 0.000 2.560 78 Q HA 0.204 4.544 4.340 0.000 0.000 0.238 78 Q C -1.902 173.997 176.000 -0.168 0.000 1.079 78 Q CA -1.901 53.845 55.803 -0.095 0.000 0.866 78 Q CB 1.883 30.612 28.738 -0.016 0.000 1.153 78 Q HN 0.568 nan 8.270 nan 0.000 0.530 79 P HA -0.131 nan 4.420 nan 0.000 0.216 79 P C -0.421 176.606 177.300 -0.454 0.000 1.153 79 P CA 1.110 63.889 63.100 -0.534 0.000 0.848 79 P CB 0.282 31.397 31.700 -0.975 0.000 0.787 80 F N 0.217 120.151 119.950 -0.026 0.000 2.303 80 F HA 0.307 4.834 4.527 0.000 0.000 0.368 80 F C -1.195 174.589 175.800 -0.026 0.000 1.105 80 F CA -2.918 55.060 58.000 -0.036 0.000 1.153 80 F CB 0.027 38.992 39.000 -0.059 0.000 1.362 80 F HN -0.011 nan 8.300 nan 0.000 0.511 81 P HA -0.148 nan 4.420 nan 0.000 0.218 81 P C 0.103 177.449 177.300 0.077 0.000 1.149 81 P CA 1.173 64.319 63.100 0.076 0.000 0.817 81 P CB 0.458 32.187 31.700 0.048 0.000 0.785 82 R N -0.355 120.186 120.500 0.068 0.000 2.514 82 R HA 0.347 4.687 4.340 0.000 0.000 0.301 82 R C -2.044 174.234 176.300 -0.037 0.000 0.962 82 R CA -2.109 54.007 56.100 0.027 0.000 0.882 82 R CB 0.542 30.851 30.300 0.016 0.000 1.143 82 R HN -0.012 nan 8.270 nan 0.000 0.452 83 P HA 0.007 nan 4.420 nan 0.000 0.220 83 P C -0.618 176.732 177.300 0.084 0.000 1.154 83 P CA 0.926 64.002 63.100 -0.041 0.000 0.830 83 P CB 0.325 31.968 31.700 -0.094 0.000 0.803 84 H N -4.646 114.500 119.070 0.127 0.000 3.159 84 H HA 0.308 4.864 4.556 0.000 0.000 0.313 84 H C -3.435 172.016 175.328 0.205 0.000 1.071 84 H CA -2.269 53.885 56.048 0.176 0.000 1.451 84 H CB 0.044 29.963 29.762 0.261 0.000 2.075 84 H HN -0.210 nan 8.280 nan 0.000 0.443 85 P HA 0.459 nan 4.420 nan 0.000 0.272 85 P C -0.699 176.781 177.300 0.300 0.000 1.223 85 P CA 0.153 63.383 63.100 0.217 0.000 0.784 85 P CB 0.916 32.711 31.700 0.158 0.000 0.923 86 A N 1.523 124.480 122.820 0.229 0.000 2.604 86 A HA 0.480 4.800 4.320 0.000 0.000 0.295 86 A C -0.605 177.124 177.584 0.241 0.000 1.067 86 A CA -0.320 51.836 52.037 0.198 0.000 0.683 86 A CB 0.908 19.848 19.000 -0.100 0.000 1.281 86 A HN 0.431 nan 8.150 nan 0.000 0.407 87 D N -0.516 120.033 120.400 0.250 0.000 2.473 87 D HA 0.454 5.094 4.640 0.000 0.000 0.230 87 D C 0.688 177.223 176.300 0.393 0.000 1.097 87 D CA 1.399 55.529 54.000 0.218 0.000 0.861 87 D CB 1.063 41.867 40.800 0.007 0.000 1.114 87 D HN 1.378 nan 8.370 nan 0.000 0.500 88 G N 0.091 109.090 108.800 0.331 0.000 2.347 88 G HA2 0.300 4.260 3.960 0.000 0.000 0.341 88 G HA3 0.300 4.260 3.960 0.000 0.000 0.341 88 G C -1.928 172.887 174.900 -0.142 0.000 1.287 88 G CA -0.644 44.609 45.100 0.255 0.000 0.984 88 G HN 0.325 nan 8.290 nan 0.000 0.526 89 L N -1.773 119.348 121.223 -0.170 0.000 2.350 89 L HA 1.016 5.356 4.340 0.000 0.000 0.260 89 L C 0.083 176.838 176.870 -0.192 0.000 1.015 89 L CA -1.076 53.618 54.840 -0.244 0.000 0.821 89 L CB 1.979 43.908 42.059 -0.218 0.000 1.370 89 L HN 2.019 nan 8.230 nan 0.000 0.416 90 V N -0.827 119.010 119.914 -0.128 0.000 3.159 90 V HA 0.709 4.829 4.120 0.000 0.000 0.308 90 V C -1.351 174.884 176.094 0.236 0.000 1.190 90 V CA -0.638 61.665 62.300 0.005 0.000 1.037 90 V CB 1.916 33.592 31.823 -0.246 0.000 1.060 90 V HN 0.995 nan 8.190 nan 0.000 0.437 91 F N 4.868 124.918 119.950 0.168 0.000 2.458 91 F HA 0.921 5.448 4.527 0.000 0.000 0.336 91 F C -0.948 174.938 175.800 0.144 0.000 1.114 91 F CA -1.273 56.716 58.000 -0.017 0.000 0.987 91 F CB 1.573 40.606 39.000 0.054 0.000 1.130 91 F HN 0.789 nan 8.300 nan 0.000 0.458 92 F N 4.933 124.303 119.950 -0.966 0.000 2.664 92 F HA 0.830 5.357 4.527 0.000 0.000 0.317 92 F C -2.013 173.384 175.800 -0.671 0.000 1.108 92 F CA -2.128 55.513 58.000 -0.598 0.000 0.957 92 F CB 1.130 39.946 39.000 -0.307 0.000 1.365 92 F HN 0.293 nan 8.300 nan 0.000 0.475 93 I N 1.819 122.217 120.570 -0.287 0.000 2.499 93 I HA 0.802 4.972 4.170 0.000 0.000 0.288 93 I C -0.582 175.578 176.117 0.072 0.000 1.048 93 I CA -0.915 60.224 61.300 -0.268 0.000 1.062 93 I CB 1.592 39.529 38.000 -0.105 0.000 1.238 93 I HN 1.055 nan 8.210 nan 0.000 0.426 94 A N 6.804 129.626 122.820 0.004 0.000 2.583 94 A HA 0.900 5.221 4.320 0.000 0.000 0.289 94 A C -2.997 174.590 177.584 0.006 0.000 1.151 94 A CA -1.635 50.490 52.037 0.147 0.000 0.695 94 A CB 1.659 20.812 19.000 0.255 0.000 1.290 94 A HN 0.370 nan 8.150 nan 0.000 0.419 95 P HA 0.251 nan 4.420 nan 0.000 0.269 95 P C -2.455 174.781 177.300 -0.107 0.000 1.215 95 P CA -0.670 62.406 63.100 -0.039 0.000 0.780 95 P CB 0.003 31.690 31.700 -0.022 0.000 0.898 96 P HA -0.029 nan 4.420 nan 0.000 0.272 96 P C -0.381 176.850 177.300 -0.115 0.000 1.230 96 P CA 0.162 63.200 63.100 -0.102 0.000 0.788 96 P CB 0.146 31.797 31.700 -0.081 0.000 0.949 97 N N -2.775 115.858 118.700 -0.112 0.000 2.776 97 N HA -0.140 4.600 4.740 0.000 0.000 0.250 97 N C 0.075 175.504 175.510 -0.135 0.000 1.112 97 N CA 0.710 53.698 53.050 -0.104 0.000 0.733 97 N CB -1.636 36.803 38.487 -0.080 0.000 1.097 97 N HN 0.696 nan 8.380 nan 0.000 0.558 98 T N -2.377 112.051 114.554 -0.209 0.000 2.849 98 T HA 0.396 4.746 4.350 0.000 0.000 0.284 98 T C 0.097 174.699 174.700 -0.163 0.000 1.004 98 T CA -0.494 61.414 62.100 -0.320 0.000 1.021 98 T CB 1.821 70.186 68.868 -0.838 0.000 1.013 98 T HN -0.025 nan 8.240 nan 0.000 0.527 99 Q N 0.571 120.320 119.800 -0.085 0.000 2.351 99 Q HA 0.382 4.722 4.340 0.000 0.000 0.273 99 Q C -0.239 175.780 176.000 0.032 0.000 1.077 99 Q CA -0.716 55.077 55.803 -0.017 0.000 0.843 99 Q CB 1.514 30.248 28.738 -0.005 0.000 1.367 99 Q HN 0.825 nan 8.270 nan 0.000 0.449 100 T N 1.416 115.974 114.554 0.006 0.000 2.866 100 T HA 0.171 4.521 4.350 0.000 0.000 0.293 100 T C 0.649 175.347 174.700 -0.003 0.000 1.005 100 T CA 0.550 62.647 62.100 -0.006 0.000 1.162 100 T CB 0.195 69.050 68.868 -0.022 0.000 0.968 100 T HN 0.634 nan 8.240 nan 0.000 0.530 101 G N 2.040 110.827 108.800 -0.023 0.000 2.531 101 G HA2 0.409 4.369 3.960 0.000 0.000 0.253 101 G HA3 0.409 4.369 3.960 0.000 0.000 0.253 101 G C -0.056 174.805 174.900 -0.066 0.000 1.439 101 G CA -0.522 44.530 45.100 -0.079 0.000 1.056 101 G HN 0.625 nan 8.290 nan 0.000 0.555 102 E N -0.953 119.203 120.200 -0.074 0.000 2.398 102 E HA 0.439 4.789 4.350 0.000 0.000 0.263 102 E C 0.947 177.598 176.600 0.085 0.000 1.046 102 E CA 0.718 57.127 56.400 0.015 0.000 0.908 102 E CB 0.762 30.489 29.700 0.046 0.000 0.963 102 E HN 0.508 nan 8.360 nan 0.000 0.431 103 G N 1.517 110.350 108.800 0.054 0.000 2.666 103 G HA2 0.479 4.439 3.960 0.000 0.000 0.207 103 G HA3 0.479 4.439 3.960 0.000 0.000 0.207 103 G C 0.601 175.495 174.900 -0.011 0.000 1.481 103 G CA -0.034 45.072 45.100 0.010 0.000 1.071 103 G HN 0.883 nan 8.290 nan 0.000 0.572 104 G N -0.708 108.036 108.800 -0.093 0.000 2.614 104 G HA2 0.010 3.970 3.960 0.000 0.000 0.303 104 G HA3 0.010 3.970 3.960 0.000 0.000 0.303 104 G C 1.477 176.184 174.900 -0.322 0.000 1.270 104 G CA 1.023 46.010 45.100 -0.187 0.000 0.988 104 G HN 1.780 nan 8.290 nan 0.000 0.551 105 G N -1.440 107.118 108.800 -0.404 0.000 2.586 105 G HA2 0.108 4.068 3.960 0.000 0.000 0.215 105 G HA3 0.108 4.068 3.960 0.000 0.000 0.215 105 G C 1.185 175.602 174.900 -0.806 0.000 1.128 105 G CA 1.667 46.443 45.100 -0.539 0.000 0.774 105 G HN 0.584 nan 8.290 nan 0.000 0.543 106 Y N -1.228 118.899 120.300 -0.289 0.000 2.466 106 Y HA 0.314 4.864 4.550 0.000 0.000 0.272 106 Y C 1.118 176.947 175.900 -0.119 0.000 1.169 106 Y CA -1.713 56.275 58.100 -0.186 0.000 1.285 106 Y CB -0.242 38.217 38.460 -0.002 0.000 1.078 106 Y HN 0.165 nan 8.280 nan 0.000 0.523 107 F N -0.806 119.174 119.950 0.050 0.000 2.993 107 F HA -0.331 4.196 4.527 0.000 0.000 0.323 107 F C 1.762 177.485 175.800 -0.128 0.000 0.708 107 F CA 1.166 59.127 58.000 -0.065 0.000 1.007 107 F CB -1.724 37.220 39.000 -0.094 0.000 1.432 107 F HN 0.165 nan 8.300 nan 0.000 0.336 108 G N 0.134 108.963 108.800 0.049 0.000 2.157 108 G HA2 -0.312 3.648 3.960 0.000 0.000 0.239 108 G HA3 -0.312 3.648 3.960 0.000 0.000 0.239 108 G C 0.725 175.526 174.900 -0.165 0.000 0.982 108 G CA 0.407 45.477 45.100 -0.049 0.000 0.650 108 G HN 1.042 nan 8.290 nan 0.000 0.527 109 I N -3.681 116.749 120.570 -0.235 0.000 4.070 109 I HA 0.561 4.732 4.170 0.000 0.000 0.328 109 I C 0.668 176.532 176.117 -0.423 0.000 1.298 109 I CA -0.559 60.460 61.300 -0.469 0.000 1.173 109 I CB 0.423 37.869 38.000 -0.924 0.000 1.051 109 I HN 0.057 nan 8.210 nan 0.000 0.409 110 Y N 3.039 123.118 120.300 -0.369 0.000 2.331 110 Y HA 0.530 5.080 4.550 0.000 0.000 0.338 110 Y C -0.667 174.986 175.900 -0.411 0.000 0.976 110 Y CA -1.298 56.577 58.100 -0.375 0.000 1.137 110 Y CB 0.918 39.229 38.460 -0.247 0.000 1.172 110 Y HN 0.072 nan 8.280 nan 0.000 0.478 111 N N 8.283 126.360 118.700 -1.039 0.000 2.626 111 N HA 0.386 5.126 4.740 0.000 0.000 0.242 111 N C -2.367 172.575 175.510 -0.947 0.000 1.005 111 N CA -2.500 50.098 53.050 -0.755 0.000 0.905 111 N CB 1.656 39.882 38.487 -0.436 0.000 1.128 111 N HN 0.306 nan 8.380 nan 0.000 0.512 112 P HA -0.175 nan 4.420 nan 0.000 0.216 112 P C 0.850 177.953 177.300 -0.327 0.000 1.154 112 P CA 1.280 64.046 63.100 -0.557 0.000 0.865 112 P CB 0.074 31.605 31.700 -0.282 0.000 0.789 113 L N -5.047 116.026 121.223 -0.251 0.000 2.645 113 L HA 0.429 4.769 4.340 0.000 0.000 0.234 113 L C 0.467 177.253 176.870 -0.141 0.000 1.165 113 L CA 0.352 55.099 54.840 -0.156 0.000 0.944 113 L CB -0.128 41.867 42.059 -0.106 0.000 1.149 113 L HN -0.158 nan 8.230 nan 0.000 0.446 114 S N 0.211 115.793 115.700 -0.196 0.000 2.754 114 S HA 0.286 4.756 4.470 0.000 0.000 0.145 114 S C -2.736 171.750 174.600 -0.190 0.000 0.915 114 S CA -0.660 57.463 58.200 -0.127 0.000 0.981 114 S CB 0.069 63.231 63.200 -0.062 0.000 1.697 114 S HN 0.120 nan 8.310 nan 0.000 0.543 115 P HA 0.313 nan 4.420 nan 0.000 0.268 115 P C -1.007 176.226 177.300 -0.112 0.000 1.204 115 P CA 0.071 62.967 63.100 -0.340 0.000 0.768 115 P CB -0.024 31.545 31.700 -0.219 0.000 0.842 116 Y N 2.006 122.325 120.300 0.030 0.000 2.485 116 Y HA 0.735 5.285 4.550 0.000 0.000 0.345 116 Y C -2.617 173.384 175.900 0.169 0.000 0.998 116 Y CA -3.801 54.349 58.100 0.083 0.000 1.059 116 Y CB -0.089 38.418 38.460 0.078 0.000 1.234 116 Y HN 0.245 nan 8.280 nan 0.000 0.461 117 P HA 0.331 nan 4.420 nan 0.000 0.272 117 P C -1.094 176.438 177.300 0.387 0.000 1.230 117 P CA 0.217 63.425 63.100 0.181 0.000 0.788 117 P CB 0.940 32.710 31.700 0.116 0.000 0.949 118 F N -2.088 117.978 119.950 0.193 0.000 2.746 118 F HA 0.498 5.025 4.527 0.000 0.000 0.311 118 F C -2.246 173.645 175.800 0.150 0.000 1.135 118 F CA -1.313 56.814 58.000 0.212 0.000 0.954 118 F CB 0.317 39.502 39.000 0.309 0.000 1.276 118 F HN 0.063 nan 8.300 nan 0.000 0.440 119 V N 2.401 122.563 119.914 0.414 0.000 2.495 119 V HA 0.959 5.079 4.120 0.000 0.000 0.298 119 V C -0.307 176.038 176.094 0.417 0.000 1.031 119 V CA -0.099 62.384 62.300 0.304 0.000 0.871 119 V CB 1.167 33.098 31.823 0.180 0.000 0.988 119 V HN 1.356 nan 8.190 nan 0.000 0.432 120 A N 4.207 127.277 122.820 0.417 0.000 2.572 120 A HA 0.884 5.204 4.320 0.000 0.000 0.295 120 A C -1.426 176.327 177.584 0.282 0.000 1.072 120 A CA -0.551 51.697 52.037 0.353 0.000 0.691 120 A CB 2.168 21.359 19.000 0.317 0.000 1.291 120 A HN 0.602 nan 8.150 nan 0.000 0.404 121 V N 2.462 122.554 119.914 0.297 0.000 2.357 121 V HA 0.446 4.566 4.120 0.000 0.000 0.284 121 V C -0.019 176.070 176.094 -0.008 0.000 1.018 121 V CA -0.320 62.086 62.300 0.176 0.000 0.841 121 V CB 1.094 33.104 31.823 0.312 0.000 0.991 121 V HN 1.010 nan 8.190 nan 0.000 0.437 122 E N 4.111 124.183 120.200 -0.212 0.000 2.212 122 E HA 0.659 5.009 4.350 0.000 0.000 0.270 122 E C -1.605 174.630 176.600 -0.608 0.000 0.956 122 E CA -0.761 55.417 56.400 -0.369 0.000 0.825 122 E CB 1.906 31.400 29.700 -0.344 0.000 1.167 122 E HN 0.406 nan 8.360 nan 0.000 0.400 123 F N 1.464 121.385 119.950 -0.048 0.000 2.564 123 F HA 0.224 4.751 4.527 0.000 0.000 0.368 123 F C -0.287 175.571 175.800 0.098 0.000 1.127 123 F CA -0.916 57.169 58.000 0.141 0.000 1.170 123 F CB 1.130 40.145 39.000 0.025 0.000 1.397 123 F HN 0.431 nan 8.300 nan 0.000 0.493 124 D N 1.337 121.806 120.400 0.117 0.000 2.312 124 D HA 0.149 4.789 4.640 0.000 0.000 0.252 124 D C 1.034 177.319 176.300 -0.025 0.000 1.150 124 D CA 0.286 54.334 54.000 0.080 0.000 0.870 124 D CB 1.547 42.262 40.800 -0.141 0.000 1.153 124 D HN 0.561 nan 8.370 nan 0.000 0.457 125 T N 0.652 115.294 114.554 0.148 0.000 3.003 125 T HA 0.183 4.533 4.350 0.000 0.000 0.261 125 T C 0.317 175.110 174.700 0.154 0.000 1.003 125 T CA -0.455 61.714 62.100 0.116 0.000 0.917 125 T CB -0.050 68.948 68.868 0.216 0.000 1.084 125 T HN 0.219 nan 8.240 nan 0.000 0.522 126 F N 2.174 122.125 119.950 0.001 0.000 2.507 126 F HA 0.628 5.155 4.527 0.000 0.000 0.325 126 F C -0.150 175.578 175.800 -0.119 0.000 1.116 126 F CA -1.690 56.286 58.000 -0.040 0.000 0.930 126 F CB 1.748 40.736 39.000 -0.020 0.000 1.146 126 F HN -0.142 nan 8.300 nan 0.000 0.447 127 R N 5.203 125.135 120.500 -0.947 0.000 2.248 127 R HA 0.281 4.621 4.340 0.000 0.000 0.337 127 R C -0.735 174.968 176.300 -0.996 0.000 1.106 127 R CA -0.162 55.494 56.100 -0.740 0.000 0.959 127 R CB -0.182 29.819 30.300 -0.498 0.000 1.075 127 R HN 0.803 nan 8.270 nan 0.000 0.480 128 N N 0.060 118.290 118.700 -0.783 0.000 2.379 128 N HA 0.019 4.759 4.740 0.000 0.000 0.260 128 N C 1.285 176.285 175.510 -0.851 0.000 1.254 128 N CA 0.097 52.584 53.050 -0.939 0.000 0.958 128 N CB 0.876 38.346 38.487 -1.695 0.000 1.208 128 N HN 0.533 nan 8.380 nan 0.000 0.532 129 T N -2.548 111.569 114.554 -0.728 0.000 2.803 129 T HA -0.179 4.171 4.350 0.000 0.000 0.269 129 T C 1.242 175.811 174.700 -0.218 0.000 1.052 129 T CA 1.313 63.200 62.100 -0.356 0.000 1.136 129 T CB -0.459 68.312 68.868 -0.160 0.000 0.864 129 T HN 0.790 nan 8.240 nan 0.000 0.467 130 W N 1.247 122.521 121.300 -0.043 0.000 3.290 130 W HA 0.536 5.196 4.660 0.000 0.000 0.287 130 W C -0.810 175.696 176.519 -0.021 0.000 1.288 130 W CA -1.410 55.917 57.345 -0.029 0.000 1.725 130 W CB -0.254 29.192 29.460 -0.022 0.000 1.103 130 W HN -0.087 nan 8.180 nan 0.000 0.670 131 D N 2.564 122.867 120.400 -0.162 0.000 2.193 131 D HA 0.288 4.928 4.640 0.000 0.000 0.249 131 D C -1.842 174.440 176.300 -0.030 0.000 1.034 131 D CA -1.707 52.302 54.000 0.014 0.000 0.902 131 D CB 1.802 42.606 40.800 0.007 0.000 1.182 131 D HN -0.133 nan 8.370 nan 0.000 0.436 132 P HA 0.162 nan 4.420 nan 0.000 0.317 132 P C -0.308 176.994 177.300 0.003 0.000 1.307 132 P CA -0.543 62.510 63.100 -0.079 0.000 0.749 132 P CB 0.804 32.404 31.700 -0.166 0.000 1.377 133 Q N -0.732 119.071 119.800 0.005 0.000 2.469 133 Q HA 0.186 4.526 4.340 0.000 0.000 0.279 133 Q C -0.067 176.028 176.000 0.159 0.000 1.097 133 Q CA 0.841 56.660 55.803 0.027 0.000 0.951 133 Q CB -0.273 28.468 28.738 0.004 0.000 1.297 133 Q HN 0.297 nan 8.270 nan 0.000 0.465 134 I N -1.175 119.412 120.570 0.028 0.000 3.002 134 I HA 0.679 4.849 4.170 0.000 0.000 0.310 134 I C -2.525 173.495 176.117 -0.162 0.000 1.087 134 I CA -2.790 58.470 61.300 -0.066 0.000 1.017 134 I CB 0.868 38.768 38.000 -0.166 0.000 1.226 134 I HN 0.427 nan 8.210 nan 0.000 0.443 135 P HA 0.386 nan 4.420 nan 0.000 0.274 135 P C -1.297 175.670 177.300 -0.553 0.000 1.237 135 P CA 0.044 62.803 63.100 -0.569 0.000 0.793 135 P CB 0.331 31.449 31.700 -0.969 0.000 0.977 136 H N -1.119 117.804 119.070 -0.245 0.000 3.046 136 H HA 0.494 5.050 4.556 0.000 0.000 0.361 136 H C -1.248 174.285 175.328 0.343 0.000 1.235 136 H CA -0.948 55.139 56.048 0.065 0.000 1.146 136 H CB 0.625 30.418 29.762 0.052 0.000 1.859 136 H HN 0.161 nan 8.280 nan 0.000 0.548 137 I N 1.518 122.410 120.570 0.537 0.000 2.396 137 I HA 0.501 4.671 4.170 0.000 0.000 0.292 137 I C 0.568 176.792 176.117 0.178 0.000 0.999 137 I CA -0.263 61.145 61.300 0.179 0.000 1.310 137 I CB 1.714 39.759 38.000 0.076 0.000 1.404 137 I HN 0.765 nan 8.210 nan 0.000 0.496 138 G N 6.021 114.864 108.800 0.071 0.000 2.667 138 G HA2 0.701 4.662 3.960 0.000 0.000 0.298 138 G HA3 0.701 4.662 3.960 0.000 0.000 0.298 138 G C -1.194 173.748 174.900 0.069 0.000 1.377 138 G CA -0.518 44.652 45.100 0.117 0.000 0.964 138 G HN 0.453 nan 8.290 nan 0.000 0.493 139 I N 1.923 122.548 120.570 0.092 0.000 2.330 139 I HA 0.265 4.435 4.170 0.000 0.000 0.289 139 I C -0.959 175.229 176.117 0.118 0.000 1.001 139 I CA -0.717 60.650 61.300 0.111 0.000 1.193 139 I CB 1.665 39.731 38.000 0.109 0.000 1.345 139 I HN 0.242 nan 8.210 nan 0.000 0.461 140 D N 6.572 127.067 120.400 0.159 0.000 2.256 140 D HA 0.439 5.079 4.640 0.000 0.000 0.246 140 D C -0.602 175.764 176.300 0.111 0.000 1.042 140 D CA -0.250 53.849 54.000 0.166 0.000 0.841 140 D CB 2.906 43.891 40.800 0.308 0.000 1.223 140 D HN 0.036 nan 8.370 nan 0.000 0.470 141 V N 3.550 123.437 119.914 -0.044 0.000 2.380 141 V HA 0.178 4.298 4.120 0.000 0.000 0.286 141 V C 0.178 176.034 176.094 -0.397 0.000 1.015 141 V CA -0.802 61.396 62.300 -0.170 0.000 0.834 141 V CB 0.976 32.750 31.823 -0.081 0.000 1.009 141 V HN 0.531 nan 8.190 nan 0.000 0.428 142 N N 1.664 119.828 118.700 -0.893 0.000 2.857 142 N HA -0.186 4.554 4.740 0.000 0.000 0.242 142 N C 0.132 175.235 175.510 -0.678 0.000 0.983 142 N CA 1.771 54.249 53.050 -0.953 0.000 0.934 142 N CB -0.705 37.547 38.487 -0.391 0.000 1.115 142 N HN 0.849 nan 8.380 nan 0.000 0.593 143 S N -1.689 113.713 115.700 -0.496 0.000 2.547 143 S HA 0.503 4.973 4.470 0.000 0.000 0.270 143 S C 0.400 174.986 174.600 -0.024 0.000 1.150 143 S CA -0.410 57.651 58.200 -0.232 0.000 0.850 143 S CB 1.617 64.659 63.200 -0.262 0.000 1.118 143 S HN -0.143 nan 8.310 nan 0.000 0.461 144 V N 3.110 122.934 119.914 -0.151 0.000 3.573 144 V HA 0.249 4.369 4.120 0.000 0.000 0.270 144 V C 0.445 176.418 176.094 -0.201 0.000 1.221 144 V CA 0.771 63.024 62.300 -0.078 0.000 1.163 144 V CB -0.591 31.083 31.823 -0.248 0.000 0.847 144 V HN 0.663 nan 8.190 nan 0.000 0.468 145 I N 1.202 121.605 120.570 -0.278 0.000 2.256 145 I HA 0.137 4.307 4.170 0.000 0.000 0.294 145 I C 0.642 176.748 176.117 -0.017 0.000 1.127 145 I CA 0.020 61.230 61.300 -0.150 0.000 1.247 145 I CB 0.310 38.215 38.000 -0.159 0.000 1.460 145 I HN 0.125 nan 8.210 nan 0.000 0.511 146 S N 3.260 119.002 115.700 0.069 0.000 2.561 146 S HA -0.067 4.403 4.470 0.000 0.000 0.294 146 S C 1.636 176.257 174.600 0.036 0.000 1.294 146 S CA 0.181 58.424 58.200 0.072 0.000 1.055 146 S CB 0.778 64.036 63.200 0.098 0.000 0.819 146 S HN 0.797 nan 8.310 nan 0.000 0.503 147 T N -0.087 114.489 114.554 0.035 0.000 2.896 147 T HA 0.141 4.491 4.350 0.000 0.000 0.263 147 T C 0.417 175.134 174.700 0.029 0.000 1.050 147 T CA 0.605 62.719 62.100 0.024 0.000 1.140 147 T CB -0.008 68.876 68.868 0.027 0.000 0.877 147 T HN 0.368 nan 8.240 nan 0.000 0.457 148 K N 0.159 120.584 120.400 0.041 0.000 2.469 148 K HA 0.696 5.016 4.320 0.000 0.000 0.254 148 K C -1.390 175.234 176.600 0.041 0.000 0.939 148 K CA -0.390 55.921 56.287 0.040 0.000 0.812 148 K CB 2.632 35.165 32.500 0.054 0.000 1.301 148 K HN 0.058 nan 8.250 nan 0.000 0.433 149 T N 0.902 115.471 114.554 0.025 0.000 2.916 149 T HA 0.615 4.966 4.350 0.000 0.000 0.305 149 T C -1.837 172.897 174.700 0.056 0.000 1.119 149 T CA -0.629 61.478 62.100 0.011 0.000 1.008 149 T CB 1.676 70.468 68.868 -0.128 0.000 1.129 149 T HN 0.276 nan 8.240 nan 0.000 0.480 150 V N 5.016 125.004 119.914 0.124 0.000 2.711 150 V HA 0.666 4.786 4.120 0.000 0.000 0.304 150 V C -2.603 173.643 176.094 0.253 0.000 1.097 150 V CA -2.299 60.106 62.300 0.175 0.000 0.906 150 V CB 2.598 34.543 31.823 0.202 0.000 1.015 150 V HN 0.678 nan 8.190 nan 0.000 0.427 151 P HA 0.434 nan 4.420 nan 0.000 0.277 151 P C -1.369 176.057 177.300 0.210 0.000 1.240 151 P CA -0.019 63.185 63.100 0.173 0.000 0.798 151 P CB 1.094 32.859 31.700 0.108 0.000 0.979 152 F N -2.080 117.848 119.950 -0.036 0.000 2.668 152 F HA 0.591 5.118 4.527 0.000 0.000 0.309 152 F C -1.246 174.475 175.800 -0.132 0.000 1.117 152 F CA -0.959 56.822 58.000 -0.366 0.000 0.951 152 F CB 0.784 39.287 39.000 -0.830 0.000 1.323 152 F HN 0.031 nan 8.300 nan 0.000 0.451 153 T N 4.056 118.680 114.554 0.117 0.000 2.743 153 T HA 0.468 4.818 4.350 0.000 0.000 0.292 153 T C -0.586 174.150 174.700 0.059 0.000 0.972 153 T CA -0.344 61.797 62.100 0.068 0.000 0.967 153 T CB 0.967 69.907 68.868 0.121 0.000 0.926 153 T HN 0.724 nan 8.240 nan 0.000 0.459 154 L N 3.369 124.591 121.223 -0.001 0.000 2.426 154 L HA 0.309 4.649 4.340 0.000 0.000 0.271 154 L C 0.285 176.925 176.870 -0.384 0.000 1.169 154 L CA -0.069 54.719 54.840 -0.086 0.000 0.836 154 L CB 0.519 42.666 42.059 0.147 0.000 1.112 154 L HN 0.502 nan 8.230 nan 0.000 0.465 155 D N 3.832 123.801 120.400 -0.718 0.000 2.479 155 D HA 0.039 4.679 4.640 0.000 0.000 0.218 155 D C -0.282 175.929 176.300 -0.148 0.000 1.131 155 D CA -0.328 53.418 54.000 -0.424 0.000 0.916 155 D CB -0.187 40.342 40.800 -0.451 0.000 1.022 155 D HN 0.462 nan 8.370 nan 0.000 0.515 156 N N 2.563 121.213 118.700 -0.084 0.000 2.332 156 N HA -0.005 4.735 4.740 0.000 0.000 0.274 156 N C 1.399 176.900 175.510 -0.016 0.000 1.351 156 N CA 1.611 54.646 53.050 -0.026 0.000 0.875 156 N CB 0.207 38.675 38.487 -0.031 0.000 1.140 156 N HN 0.729 nan 8.380 nan 0.000 0.489 157 G N 1.824 110.631 108.800 0.011 0.000 2.212 157 G HA2 -0.243 3.717 3.960 0.000 0.000 0.266 157 G HA3 -0.243 3.717 3.960 0.000 0.000 0.266 157 G C 0.630 175.541 174.900 0.019 0.000 0.978 157 G CA 0.574 45.680 45.100 0.010 0.000 0.632 157 G HN 0.897 nan 8.290 nan 0.000 0.537 158 G N -0.693 108.118 108.800 0.018 0.000 2.621 158 G HA2 0.564 4.524 3.960 0.000 0.000 0.271 158 G HA3 0.564 4.524 3.960 0.000 0.000 0.271 158 G C 0.172 175.100 174.900 0.046 0.000 1.236 158 G CA -0.442 44.675 45.100 0.028 0.000 0.958 158 G HN 0.620 nan 8.290 nan 0.000 0.512 159 I N 0.336 120.928 120.570 0.037 0.000 2.428 159 I HA 0.511 4.681 4.170 0.000 0.000 0.296 159 I C 0.431 176.495 176.117 -0.088 0.000 0.985 159 I CA -0.571 60.708 61.300 -0.035 0.000 1.260 159 I CB 1.882 39.861 38.000 -0.035 0.000 1.389 159 I HN 0.492 nan 8.210 nan 0.000 0.484 160 A N 5.700 128.275 122.820 -0.408 0.000 2.356 160 A HA 0.626 4.946 4.320 0.000 0.000 0.310 160 A C -1.015 176.148 177.584 -0.701 0.000 1.075 160 A CA -0.786 50.787 52.037 -0.773 0.000 0.746 160 A CB 0.820 18.877 19.000 -1.572 0.000 1.221 160 A HN 0.684 nan 8.150 nan 0.000 0.443 161 N N 1.098 119.466 118.700 -0.554 0.000 2.421 161 N HA 0.548 5.288 4.740 0.000 0.000 0.285 161 N C -0.990 174.232 175.510 -0.480 0.000 1.027 161 N CA -0.210 52.594 53.050 -0.410 0.000 0.918 161 N CB 1.993 40.327 38.487 -0.254 0.000 1.152 161 N HN 0.316 nan 8.380 nan 0.000 0.485 162 V N 1.613 121.196 119.914 -0.552 0.000 2.680 162 V HA 0.510 4.630 4.120 0.000 0.000 0.309 162 V C -0.214 175.604 176.094 -0.460 0.000 1.052 162 V CA -0.800 61.147 62.300 -0.588 0.000 0.908 162 V CB 2.319 33.526 31.823 -1.028 0.000 1.001 162 V HN 0.300 nan 8.190 nan 0.000 0.431 163 V N 5.619 125.374 119.914 -0.265 0.000 2.483 163 V HA 0.537 4.657 4.120 0.000 0.000 0.297 163 V C -0.516 175.501 176.094 -0.129 0.000 1.027 163 V CA -0.301 61.894 62.300 -0.176 0.000 0.855 163 V CB 1.766 33.508 31.823 -0.135 0.000 0.995 163 V HN 0.690 nan 8.190 nan 0.000 0.424 164 I N 4.648 125.162 120.570 -0.093 0.000 2.406 164 I HA 0.567 4.737 4.170 0.000 0.000 0.290 164 I C -0.295 175.742 176.117 -0.134 0.000 0.999 164 I CA -0.569 60.702 61.300 -0.048 0.000 1.124 164 I CB 1.906 39.952 38.000 0.076 0.000 1.289 164 I HN 0.507 nan 8.210 nan 0.000 0.441 165 K N 5.423 125.618 120.400 -0.341 0.000 2.427 165 K HA 0.468 4.788 4.320 0.000 0.000 0.252 165 K C -1.947 174.388 176.600 -0.442 0.000 0.931 165 K CA -0.694 55.298 56.287 -0.490 0.000 0.793 165 K CB 2.309 34.381 32.500 -0.714 0.000 1.211 165 K HN 0.455 nan 8.250 nan 0.000 0.426 166 Y N 2.909 122.806 120.300 -0.672 0.000 2.338 166 Y HA 0.325 4.875 4.550 0.000 0.000 0.333 166 Y C -1.385 174.348 175.900 -0.279 0.000 0.968 166 Y CA -0.895 56.895 58.100 -0.517 0.000 1.123 166 Y CB 1.449 39.354 38.460 -0.925 0.000 1.165 166 Y HN 0.563 nan 8.280 nan 0.000 0.452 167 D N 5.724 125.715 120.400 -0.681 0.000 2.392 167 D HA 0.311 4.951 4.640 0.000 0.000 0.228 167 D C 0.558 176.456 176.300 -0.671 0.000 1.074 167 D CA 0.039 53.756 54.000 -0.472 0.000 0.838 167 D CB 2.087 42.742 40.800 -0.243 0.000 1.067 167 D HN 0.811 nan 8.370 nan 0.000 0.511 168 A N 2.629 125.209 122.820 -0.399 0.000 1.940 168 A HA -0.222 4.098 4.320 0.000 0.000 0.219 168 A C 2.202 179.697 177.584 -0.148 0.000 1.176 168 A CA 2.016 53.933 52.037 -0.200 0.000 0.631 168 A CB -0.374 18.651 19.000 0.042 0.000 0.814 168 A HN 0.568 nan 8.150 nan 0.000 0.446 169 S N -0.258 115.366 115.700 -0.126 0.000 2.368 169 S HA -0.181 4.289 4.470 0.000 0.000 0.225 169 S C 1.817 176.357 174.600 -0.100 0.000 1.030 169 S CA 2.088 60.237 58.200 -0.085 0.000 0.999 169 S CB -1.211 61.948 63.200 -0.068 0.000 0.844 169 S HN 0.837 nan 8.310 nan 0.000 0.459 170 T N -1.861 112.604 114.554 -0.148 0.000 3.022 170 T HA 0.348 4.698 4.350 0.000 0.000 0.250 170 T C 0.559 175.177 174.700 -0.137 0.000 1.060 170 T CA 0.150 62.174 62.100 -0.128 0.000 1.013 170 T CB -0.486 68.303 68.868 -0.132 0.000 0.982 170 T HN 0.483 nan 8.240 nan 0.000 0.508 171 K N 0.598 120.857 120.400 -0.235 0.000 3.281 171 K HA -0.118 4.202 4.320 0.000 0.000 0.295 171 K C -0.529 176.001 176.600 -0.116 0.000 1.233 171 K CA 0.438 56.614 56.287 -0.185 0.000 0.866 171 K CB -2.153 30.355 32.500 0.014 0.000 1.265 171 K HN 0.544 nan 8.250 nan 0.000 0.482 172 I N 1.695 122.134 120.570 -0.218 0.000 2.371 172 I HA 0.143 4.313 4.170 0.000 0.000 0.290 172 I C 0.081 176.243 176.117 0.076 0.000 1.028 172 I CA -0.875 60.394 61.300 -0.052 0.000 1.345 172 I CB 0.760 38.699 38.000 -0.101 0.000 1.407 172 I HN -0.007 nan 8.210 nan 0.000 0.501 173 L N 8.747 130.118 121.223 0.246 0.000 2.276 173 L HA 0.405 4.745 4.340 0.000 0.000 0.286 173 L C -0.609 176.428 176.870 0.279 0.000 1.024 173 L CA -0.008 55.027 54.840 0.324 0.000 0.826 173 L CB 0.343 42.602 42.059 0.333 0.000 1.211 173 L HN 0.590 nan 8.230 nan 0.000 0.422 174 H N 3.129 122.227 119.070 0.047 0.000 2.529 174 H HA 0.751 5.307 4.556 0.000 0.000 0.348 174 H C -0.874 174.482 175.328 0.046 0.000 1.079 174 H CA -1.287 54.784 56.048 0.037 0.000 1.198 174 H CB 1.719 31.483 29.762 0.003 0.000 1.521 174 H HN 0.444 nan 8.280 nan 0.000 0.514 175 V N 2.728 122.714 119.914 0.121 0.000 2.680 175 V HA 0.706 4.826 4.120 0.000 0.000 0.309 175 V C -1.196 174.944 176.094 0.076 0.000 1.052 175 V CA -0.667 61.676 62.300 0.071 0.000 0.908 175 V CB 1.682 33.576 31.823 0.119 0.000 1.001 175 V HN 0.694 nan 8.190 nan 0.000 0.431 176 V N 6.415 126.344 119.914 0.026 0.000 2.540 176 V HA 0.602 4.722 4.120 0.000 0.000 0.302 176 V C -0.665 175.409 176.094 -0.034 0.000 1.035 176 V CA -0.551 61.757 62.300 0.013 0.000 0.873 176 V CB 1.475 33.284 31.823 -0.023 0.000 0.992 176 V HN 0.940 nan 8.190 nan 0.000 0.428 177 L N 6.315 127.529 121.223 -0.015 0.000 2.349 177 L HA 0.829 5.169 4.340 0.000 0.000 0.278 177 L C -0.863 175.892 176.870 -0.192 0.000 0.996 177 L CA -0.113 54.634 54.840 -0.155 0.000 0.825 177 L CB 1.796 43.779 42.059 -0.127 0.000 1.243 177 L HN 0.448 nan 8.230 nan 0.000 0.412 178 V N 5.590 125.275 119.914 -0.381 0.000 2.638 178 V HA 0.465 4.585 4.120 0.000 0.000 0.306 178 V C -0.923 174.907 176.094 -0.440 0.000 1.052 178 V CA -0.325 61.801 62.300 -0.290 0.000 0.885 178 V CB 1.759 33.478 31.823 -0.172 0.000 0.999 178 V HN 0.520 nan 8.190 nan 0.000 0.424 179 F N 6.446 126.392 119.950 -0.007 0.000 2.300 179 F HA 0.396 4.923 4.527 0.000 0.000 0.364 179 F C -1.007 174.777 175.800 -0.026 0.000 1.090 179 F CA -2.359 55.622 58.000 -0.031 0.000 1.200 179 F CB 1.284 40.314 39.000 0.049 0.000 1.493 179 F HN 0.374 nan 8.300 nan 0.000 0.518 180 P HA -0.225 nan 4.420 nan 0.000 0.218 180 P C 1.329 178.663 177.300 0.056 0.000 1.150 180 P CA 1.495 64.618 63.100 0.037 0.000 0.841 180 P CB 0.355 32.054 31.700 -0.003 0.000 0.784 181 S N -0.166 115.580 115.700 0.077 0.000 2.387 181 S HA 0.001 4.471 4.470 0.000 0.000 0.226 181 S C 2.003 176.636 174.600 0.056 0.000 1.026 181 S CA 0.931 59.163 58.200 0.053 0.000 0.972 181 S CB -0.700 62.526 63.200 0.043 0.000 0.814 181 S HN 0.180 nan 8.310 nan 0.000 0.477 182 L N 0.369 121.647 121.223 0.091 0.000 2.446 182 L HA 0.242 4.582 4.340 0.000 0.000 0.219 182 L C 1.837 178.754 176.870 0.078 0.000 1.116 182 L CA 0.479 55.367 54.840 0.080 0.000 0.844 182 L CB -0.598 41.520 42.059 0.098 0.000 0.970 182 L HN 0.491 nan 8.230 nan 0.000 0.457 183 G N 0.889 109.739 108.800 0.083 0.000 2.168 183 G HA2 -0.306 3.654 3.960 0.000 0.000 0.263 183 G HA3 -0.306 3.654 3.960 0.000 0.000 0.263 183 G C 0.464 175.382 174.900 0.029 0.000 0.977 183 G CA 0.534 45.660 45.100 0.043 0.000 0.659 183 G HN 0.431 nan 8.290 nan 0.000 0.533 184 T N -0.949 113.655 114.554 0.083 0.000 2.910 184 T HA 0.698 5.048 4.350 0.000 0.000 0.293 184 T C 0.179 174.806 174.700 -0.122 0.000 1.015 184 T CA -0.525 61.564 62.100 -0.018 0.000 1.094 184 T CB 1.987 70.919 68.868 0.107 0.000 0.968 184 T HN 0.604 nan 8.240 nan 0.000 0.521 185 I N 2.464 122.813 120.570 -0.369 0.000 2.466 185 I HA 0.409 4.579 4.170 0.000 0.000 0.289 185 I C -1.249 174.582 176.117 -0.478 0.000 1.026 185 I CA -1.177 59.949 61.300 -0.289 0.000 1.078 185 I CB 1.665 39.575 38.000 -0.150 0.000 1.249 185 I HN 0.660 nan 8.210 nan 0.000 0.429 186 Y N 3.094 123.413 120.300 0.032 0.000 2.409 186 Y HA 0.601 5.151 4.550 0.000 0.000 0.343 186 Y C 0.272 176.201 175.900 0.049 0.000 0.973 186 Y CA -0.791 57.355 58.100 0.075 0.000 1.064 186 Y CB 2.354 40.889 38.460 0.125 0.000 1.207 186 Y HN 0.409 nan 8.280 nan 0.000 0.452 187 T N 4.649 119.324 114.554 0.201 0.000 2.893 187 T HA 0.773 5.123 4.350 0.000 0.000 0.293 187 T C -1.573 173.213 174.700 0.143 0.000 1.027 187 T CA -0.540 61.644 62.100 0.140 0.000 0.988 187 T CB 0.907 69.828 68.868 0.089 0.000 1.043 187 T HN 0.682 nan 8.240 nan 0.000 0.461 188 I N 2.787 123.436 120.570 0.132 0.000 2.841 188 I HA 0.794 4.964 4.170 0.000 0.000 0.298 188 I C -1.632 174.559 176.117 0.123 0.000 1.304 188 I CA -0.611 60.761 61.300 0.120 0.000 1.019 188 I CB 1.838 39.911 38.000 0.121 0.000 1.282 188 I HN 0.905 nan 8.210 nan 0.000 0.432 189 A N 4.416 127.298 122.820 0.103 0.000 2.606 189 A HA 0.843 5.163 4.320 0.000 0.000 0.293 189 A C -1.897 175.738 177.584 0.086 0.000 1.082 189 A CA -0.362 51.741 52.037 0.110 0.000 0.685 189 A CB 1.979 21.025 19.000 0.077 0.000 1.284 189 A HN 0.685 nan 8.150 nan 0.000 0.408 190 D N -0.567 119.891 120.400 0.097 0.000 2.671 190 D HA 0.456 5.096 4.640 0.000 0.000 0.273 190 D C -1.503 174.853 176.300 0.094 0.000 1.264 190 D CA -0.276 53.772 54.000 0.080 0.000 0.788 190 D CB 1.305 42.154 40.800 0.083 0.000 1.324 190 D HN 0.454 nan 8.370 nan 0.000 0.424 191 I N 1.183 121.797 120.570 0.074 0.000 2.331 191 I HA 0.459 4.630 4.170 0.000 0.000 0.292 191 I C -0.412 175.769 176.117 0.107 0.000 0.998 191 I CA -0.593 60.756 61.300 0.083 0.000 1.267 191 I CB 1.458 39.484 38.000 0.043 0.000 1.386 191 I HN 0.045 nan 8.210 nan 0.000 0.476 192 V N 4.697 124.717 119.914 0.176 0.000 2.668 192 V HA 0.272 4.392 4.120 0.000 0.000 0.304 192 V C -0.797 175.408 176.094 0.185 0.000 1.071 192 V CA -0.698 61.691 62.300 0.150 0.000 0.894 192 V CB 2.115 34.021 31.823 0.139 0.000 1.008 192 V HN 0.584 nan 8.190 nan 0.000 0.425 193 D N 3.738 124.188 120.400 0.083 0.000 2.485 193 D HA 0.390 5.030 4.640 0.000 0.000 0.221 193 D C 1.154 177.439 176.300 -0.025 0.000 1.112 193 D CA -0.139 53.894 54.000 0.055 0.000 0.911 193 D CB 1.231 42.028 40.800 -0.006 0.000 1.019 193 D HN 0.476 nan 8.370 nan 0.000 0.516 194 L N 2.710 123.916 121.223 -0.028 0.000 2.013 194 L HA -0.220 4.120 4.340 0.000 0.000 0.212 194 L C 2.427 179.174 176.870 -0.204 0.000 1.073 194 L CA 1.214 55.998 54.840 -0.093 0.000 0.753 194 L CB -0.314 41.690 42.059 -0.091 0.000 0.890 194 L HN 0.346 nan 8.230 nan 0.000 0.432 195 K N -0.226 119.930 120.400 -0.406 0.000 2.152 195 K HA -0.265 4.055 4.320 0.000 0.000 0.206 195 K C 2.175 178.377 176.600 -0.664 0.000 1.048 195 K CA 1.466 57.143 56.287 -1.016 0.000 0.933 195 K CB 0.075 32.027 32.500 -0.915 0.000 0.721 195 K HN 0.125 nan 8.250 nan 0.000 0.447 196 Q N -0.327 119.281 119.800 -0.319 0.000 2.269 196 Q HA -0.038 4.302 4.340 0.000 0.000 0.201 196 Q C 1.718 177.665 176.000 -0.088 0.000 0.946 196 Q CA 1.061 56.758 55.803 -0.177 0.000 0.877 196 Q CB 0.622 29.292 28.738 -0.112 0.000 0.963 196 Q HN 0.357 nan 8.270 nan 0.000 0.472 197 V N -3.557 116.318 119.914 -0.065 0.000 3.570 197 V HA 0.385 4.505 4.120 0.000 0.000 0.257 197 V C 0.469 176.597 176.094 0.057 0.000 1.272 197 V CA 0.028 62.323 62.300 -0.010 0.000 1.079 197 V CB 0.238 32.046 31.823 -0.024 0.000 0.829 197 V HN 0.026 nan 8.190 nan 0.000 0.454 198 L N 1.834 123.114 121.223 0.096 0.000 2.319 198 L HA 0.641 4.981 4.340 0.000 0.000 0.267 198 L C -2.420 174.701 176.870 0.419 0.000 1.011 198 L CA -2.144 52.820 54.840 0.207 0.000 0.818 198 L CB 2.351 44.527 42.059 0.195 0.000 1.316 198 L HN 0.015 nan 8.230 nan 0.000 0.432 199 P HA 0.157 nan 4.420 nan 0.000 0.276 199 P C -0.233 177.186 177.300 0.198 0.000 1.261 199 P CA -0.415 62.867 63.100 0.303 0.000 0.800 199 P CB 0.870 32.641 31.700 0.117 0.000 1.066 200 E N -0.556 119.456 120.200 -0.312 0.000 2.097 200 E HA -0.087 4.263 4.350 0.000 0.000 0.196 200 E C 0.481 176.968 176.600 -0.188 0.000 1.000 200 E CA 1.211 57.223 56.400 -0.648 0.000 0.804 200 E CB -0.146 29.110 29.700 -0.740 0.000 0.740 200 E HN 0.272 nan 8.360 nan 0.000 0.454 201 S N 0.117 115.755 115.700 -0.103 0.000 2.454 201 S HA 0.422 4.893 4.470 0.000 0.000 0.306 201 S C -0.501 174.091 174.600 -0.013 0.000 1.100 201 S CA -0.794 57.380 58.200 -0.043 0.000 1.087 201 S CB 1.461 64.625 63.200 -0.060 0.000 1.019 201 S HN 0.168 nan 8.310 nan 0.000 0.480 202 V N 2.116 122.025 119.914 -0.009 0.000 3.182 202 V HA 0.692 4.812 4.120 0.000 0.000 0.308 202 V C -0.893 175.150 176.094 -0.086 0.000 1.240 202 V CA -1.145 61.135 62.300 -0.034 0.000 1.063 202 V CB 1.774 33.593 31.823 -0.006 0.000 1.076 202 V HN 0.801 nan 8.190 nan 0.000 0.446 203 N N -0.397 118.216 118.700 -0.147 0.000 2.370 203 N HA 0.795 5.535 4.740 0.000 0.000 0.303 203 N C -1.058 174.227 175.510 -0.375 0.000 1.103 203 N CA -0.674 52.251 53.050 -0.209 0.000 0.848 203 N CB 2.362 40.724 38.487 -0.208 0.000 1.235 203 N HN 0.928 nan 8.380 nan 0.000 0.496 204 V N -1.481 118.196 119.914 -0.395 0.000 2.823 204 V HA 1.049 5.169 4.120 0.000 0.000 0.312 204 V C 0.247 175.998 176.094 -0.572 0.000 1.072 204 V CA -0.372 61.561 62.300 -0.612 0.000 0.937 204 V CB 1.111 32.642 31.823 -0.487 0.000 1.013 204 V HN 0.849 nan 8.190 nan 0.000 0.430 205 G N 1.795 109.924 108.800 -1.117 0.000 2.335 205 G HA2 0.556 4.516 3.960 0.000 0.000 0.291 205 G HA3 0.556 4.516 3.960 0.000 0.000 0.291 205 G C -1.915 172.234 174.900 -1.252 0.000 1.261 205 G CA -0.640 43.845 45.100 -1.025 0.000 0.871 205 G HN 0.810 nan 8.290 nan 0.000 0.491 206 F N -0.166 119.618 119.950 -0.276 0.000 2.598 206 F HA 0.880 5.407 4.527 0.000 0.000 0.327 206 F C 0.547 176.414 175.800 0.112 0.000 1.057 206 F CA -0.823 57.120 58.000 -0.094 0.000 0.957 206 F CB 2.589 41.389 39.000 -0.333 0.000 1.278 206 F HN 0.564 nan 8.300 nan 0.000 0.484 207 S N 0.408 116.213 115.700 0.176 0.000 2.535 207 S HA 0.872 5.342 4.470 0.000 0.000 0.272 207 S C -1.492 173.068 174.600 -0.066 0.000 1.149 207 S CA -0.283 57.906 58.200 -0.019 0.000 0.888 207 S CB 1.292 64.321 63.200 -0.285 0.000 1.110 207 S HN 1.097 nan 8.310 nan 0.000 0.463 208 A N 2.085 124.855 122.820 -0.082 0.000 2.569 208 A HA 1.052 5.373 4.320 0.000 0.000 0.290 208 A C -0.927 176.587 177.584 -0.116 0.000 1.136 208 A CA -0.252 51.670 52.037 -0.191 0.000 0.710 208 A CB 1.378 20.178 19.000 -0.334 0.000 1.303 208 A HN 1.868 nan 8.150 nan 0.000 0.413 209 A N -0.150 122.569 122.820 -0.169 0.000 2.589 209 A HA 0.830 5.150 4.320 0.000 0.000 0.296 209 A C -0.244 177.381 177.584 0.068 0.000 1.062 209 A CA 0.200 52.224 52.037 -0.021 0.000 0.686 209 A CB 0.833 19.829 19.000 -0.006 0.000 1.282 209 A HN 2.015 nan 8.150 nan 0.000 0.404 210 T N -0.693 113.929 114.554 0.113 0.000 2.937 210 T HA 0.722 5.073 4.350 0.000 0.000 0.283 210 T C 0.844 175.569 174.700 0.041 0.000 1.012 210 T CA -0.105 62.093 62.100 0.163 0.000 0.997 210 T CB 0.992 69.981 68.868 0.201 0.000 1.136 210 T HN 1.945 nan 8.240 nan 0.000 0.551 211 G N 0.333 109.166 108.800 0.056 0.000 2.187 211 G HA2 0.201 4.161 3.960 0.000 0.000 0.239 211 G HA3 0.201 4.161 3.960 0.000 0.000 0.239 211 G C -0.312 174.540 174.900 -0.081 0.000 1.200 211 G CA -0.093 44.992 45.100 -0.025 0.000 0.888 211 G HN 0.933 nan 8.290 nan 0.000 0.482 212 D N 2.279 122.575 120.400 -0.172 0.000 2.302 212 D HA 0.314 4.954 4.640 0.000 0.000 0.248 212 D C -1.001 175.137 176.300 -0.271 0.000 1.094 212 D CA -1.591 52.272 54.000 -0.229 0.000 0.897 212 D CB 1.462 42.157 40.800 -0.175 0.000 1.200 212 D HN 0.071 nan 8.370 nan 0.000 0.429 213 P HA -0.202 nan 4.420 nan 0.000 0.216 213 P C 1.162 178.382 177.300 -0.132 0.000 1.150 213 P CA 1.265 64.004 63.100 -0.602 0.000 0.843 213 P CB -0.016 31.305 31.700 -0.632 0.000 0.787 214 S N -1.152 114.484 115.700 -0.106 0.000 2.440 214 S HA -0.118 4.352 4.470 0.000 0.000 0.238 214 S C 2.163 176.777 174.600 0.023 0.000 1.010 214 S CA 1.406 59.590 58.200 -0.026 0.000 0.972 214 S CB -1.823 61.360 63.200 -0.029 0.000 0.774 214 S HN 0.253 nan 8.310 nan 0.000 0.501 215 G N 0.933 109.752 108.800 0.033 0.000 2.650 215 G HA2 0.101 4.061 3.960 0.000 0.000 0.214 215 G HA3 0.101 4.061 3.960 0.000 0.000 0.214 215 G C 0.567 175.557 174.900 0.150 0.000 1.136 215 G CA 0.043 45.193 45.100 0.084 0.000 0.789 215 G HN 0.561 nan 8.290 nan 0.000 0.536 216 K N -1.108 119.418 120.400 0.209 0.000 3.130 216 K HA -0.160 4.161 4.320 0.000 0.000 0.282 216 K C -0.372 176.320 176.600 0.153 0.000 1.145 216 K CA 0.876 57.301 56.287 0.230 0.000 0.831 216 K CB -0.780 31.793 32.500 0.121 0.000 1.226 216 K HN 0.343 nan 8.250 nan 0.000 0.478 217 Q N 0.324 120.235 119.800 0.185 0.000 2.363 217 Q HA 0.199 4.539 4.340 0.000 0.000 0.265 217 Q C 0.427 176.380 176.000 -0.079 0.000 1.032 217 Q CA -0.173 55.622 55.803 -0.014 0.000 0.746 217 Q CB 1.633 30.335 28.738 -0.060 0.000 1.237 217 Q HN 0.174 nan 8.270 nan 0.000 0.475 218 R N 1.840 122.070 120.500 -0.449 0.000 2.237 218 R HA -0.012 4.328 4.340 0.000 0.000 0.219 218 R C 0.804 176.851 176.300 -0.421 0.000 1.080 218 R CA 0.888 56.517 56.100 -0.786 0.000 0.995 218 R CB 0.479 30.155 30.300 -1.040 0.000 0.875 218 R HN 0.404 nan 8.270 nan 0.000 0.462 219 N N 0.296 118.782 118.700 -0.355 0.000 2.467 219 N HA -0.007 4.733 4.740 0.000 0.000 0.184 219 N C -0.197 175.320 175.510 0.012 0.000 1.106 219 N CA 0.552 53.442 53.050 -0.267 0.000 0.892 219 N CB 0.453 38.747 38.487 -0.322 0.000 0.969 219 N HN 0.099 nan 8.380 nan 0.000 0.454 220 A N 0.814 123.613 122.820 -0.035 0.000 2.981 220 A HA 0.309 4.629 4.320 0.000 0.000 0.280 220 A C 0.528 178.198 177.584 0.143 0.000 1.797 220 A CA 0.237 52.290 52.037 0.027 0.000 1.456 220 A CB -0.491 18.511 19.000 0.002 0.000 1.057 220 A HN 0.087 nan 8.150 nan 0.000 0.602 221 T N 0.283 114.949 114.554 0.187 0.000 2.718 221 T HA 0.634 4.984 4.350 0.000 0.000 0.306 221 T C -1.454 173.310 174.700 0.105 0.000 1.485 221 T CA 0.053 62.266 62.100 0.187 0.000 0.997 221 T CB 1.268 70.278 68.868 0.238 0.000 1.504 221 T HN 0.904 nan 8.240 nan 0.000 0.497 222 E N -0.553 119.647 120.200 0.001 0.000 2.429 222 E HA 0.462 4.812 4.350 0.000 0.000 0.277 222 E C -1.312 175.092 176.600 -0.327 0.000 1.130 222 E CA -1.127 55.180 56.400 -0.155 0.000 0.875 222 E CB 0.452 30.067 29.700 -0.143 0.000 1.443 222 E HN 0.739 nan 8.360 nan 0.000 0.444 223 T N -1.644 112.708 114.554 -0.338 0.000 2.918 223 T HA 0.543 4.893 4.350 0.000 0.000 0.283 223 T C -0.535 173.839 174.700 -0.544 0.000 1.001 223 T CA -0.511 61.401 62.100 -0.313 0.000 1.041 223 T CB 0.695 69.485 68.868 -0.130 0.000 1.028 223 T HN 0.579 nan 8.240 nan 0.000 0.511 224 H N 0.345 119.423 119.070 0.013 0.000 2.488 224 H HA 0.352 4.909 4.556 0.000 0.000 0.237 224 H C -1.088 174.208 175.328 -0.053 0.000 1.395 224 H CA -0.866 55.171 56.048 -0.020 0.000 1.491 224 H CB 0.308 30.050 29.762 -0.034 0.000 1.567 224 H HN 0.568 nan 8.280 nan 0.000 0.508 225 D N 2.032 122.464 120.400 0.052 0.000 2.175 225 D HA 0.321 4.961 4.640 0.000 0.000 0.248 225 D C 0.187 176.495 176.300 0.012 0.000 1.047 225 D CA -0.299 53.707 54.000 0.010 0.000 0.883 225 D CB 2.389 43.207 40.800 0.030 0.000 1.180 225 D HN 0.370 nan 8.370 nan 0.000 0.438 226 I N 2.440 122.953 120.570 -0.095 0.000 2.389 226 I HA 0.040 4.210 4.170 0.000 0.000 0.288 226 I C 0.684 176.905 176.117 0.174 0.000 0.999 226 I CA -0.617 60.632 61.300 -0.084 0.000 1.129 226 I CB 1.739 39.420 38.000 -0.530 0.000 1.288 226 I HN 0.100 nan 8.210 nan 0.000 0.444 227 L N 4.037 125.407 121.223 0.245 0.000 2.162 227 L HA 0.160 4.500 4.340 0.000 0.000 0.205 227 L C 0.926 177.980 176.870 0.307 0.000 1.086 227 L CA 0.838 55.842 54.840 0.273 0.000 0.778 227 L CB -1.162 40.984 42.059 0.145 0.000 0.928 227 L HN 0.710 nan 8.230 nan 0.000 0.446 228 S N -3.245 112.654 115.700 0.332 0.000 2.596 228 S HA 0.592 5.062 4.470 0.000 0.000 0.270 228 S C -1.913 173.027 174.600 0.567 0.000 1.155 228 S CA -0.731 57.622 58.200 0.256 0.000 0.827 228 S CB 2.410 65.705 63.200 0.157 0.000 1.130 228 S HN 0.128 nan 8.310 nan 0.000 0.467 229 W N 2.073 123.585 121.300 0.353 0.000 3.775 229 W HA 0.615 5.275 4.660 0.000 0.000 0.315 229 W C -1.475 175.312 176.519 0.447 0.000 1.169 229 W CA -0.452 57.225 57.345 0.552 0.000 1.266 229 W CB 1.290 31.251 29.460 0.835 0.000 1.269 229 W HN 1.149 nan 8.180 nan 0.000 0.471 230 S N 4.647 120.534 115.700 0.312 0.000 2.536 230 S HA 0.884 5.354 4.470 0.000 0.000 0.298 230 S C -1.471 172.931 174.600 -0.331 0.000 1.083 230 S CA -0.606 57.497 58.200 -0.162 0.000 0.995 230 S CB 2.676 65.828 63.200 -0.082 0.000 1.058 230 S HN 0.530 nan 8.310 nan 0.000 0.488 231 F N 0.819 120.130 119.950 -1.064 0.000 2.601 231 F HA 0.755 5.282 4.527 0.000 0.000 0.309 231 F C -0.637 174.745 175.800 -0.698 0.000 1.089 231 F CA -0.109 57.312 58.000 -0.965 0.000 0.940 231 F CB 2.246 40.225 39.000 -1.703 0.000 1.273 231 F HN 0.791 nan 8.300 nan 0.000 0.450 232 S N 3.181 118.287 115.700 -0.990 0.000 2.543 232 S HA 0.886 5.356 4.470 0.000 0.000 0.271 232 S C -1.648 172.615 174.600 -0.561 0.000 1.148 232 S CA -0.162 57.718 58.200 -0.533 0.000 0.914 232 S CB 1.261 64.273 63.200 -0.313 0.000 1.096 232 S HN 1.167 nan 8.310 nan 0.000 0.471 233 A N 2.568 125.278 122.820 -0.184 0.000 2.475 233 A HA 0.875 5.195 4.320 0.000 0.000 0.301 233 A C -0.940 176.689 177.584 0.074 0.000 1.059 233 A CA -0.649 51.399 52.037 0.019 0.000 0.710 233 A CB 1.948 21.081 19.000 0.222 0.000 1.288 233 A HN 0.705 nan 8.150 nan 0.000 0.408 234 S N 1.352 117.118 115.700 0.110 0.000 2.756 234 S HA 0.488 4.958 4.470 0.000 0.000 0.303 234 S C -1.091 173.580 174.600 0.119 0.000 1.135 234 S CA -0.288 57.966 58.200 0.089 0.000 1.066 234 S CB 0.844 64.074 63.200 0.051 0.000 1.008 234 S HN 0.607 nan 8.310 nan 0.000 0.482 235 L N 5.872 127.164 121.223 0.114 0.000 2.301 235 L HA 0.410 4.750 4.340 0.000 0.000 0.278 235 L C -1.670 175.253 176.870 0.089 0.000 1.022 235 L CA -2.333 52.581 54.840 0.122 0.000 0.854 235 L CB 1.899 44.037 42.059 0.130 0.000 1.226 235 L HN 0.419 nan 8.230 nan 0.000 0.429 236 P HA -0.006 nan 4.420 nan 0.000 0.261 236 P C 0.398 177.733 177.300 0.060 0.000 1.297 236 P CA 0.305 63.441 63.100 0.061 0.000 0.757 236 P CB 0.134 31.867 31.700 0.055 0.000 1.149 237 G N 0.000 108.841 108.800 0.068 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.136 45.100 0.059 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925