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 2du1_1_D 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 0.000 176.628 176.600 0.047 0.000 0.988 1 K CA 0.000 56.312 56.287 0.042 0.000 0.838 1 K CB 0.000 32.528 32.500 0.046 0.000 1.064 2 T N 1.747 116.327 114.554 0.043 0.000 3.313 2 T HA 0.414 4.764 4.350 0.000 0.000 0.333 2 T C -1.082 173.642 174.700 0.040 0.000 0.904 2 T CA -0.330 61.792 62.100 0.036 0.000 1.079 2 T CB 0.110 68.987 68.868 0.014 0.000 1.017 2 T HN 0.892 nan 8.240 nan 0.000 0.471 3 I N 3.622 124.233 120.570 0.068 0.000 2.612 3 I HA 0.805 4.975 4.170 0.000 0.000 0.295 3 I C -0.103 176.041 176.117 0.044 0.000 1.011 3 I CA 0.326 61.687 61.300 0.101 0.000 1.326 3 I CB 1.134 39.248 38.000 0.190 0.000 1.427 3 I HN 0.650 nan 8.210 nan 0.000 0.537 4 S N 6.498 122.225 115.700 0.045 0.000 2.543 4 S HA 0.785 5.255 4.470 0.000 0.000 0.274 4 S C -1.065 173.516 174.600 -0.031 0.000 1.149 4 S CA -0.774 57.365 58.200 -0.102 0.000 0.866 4 S CB 0.863 63.981 63.200 -0.138 0.000 1.111 4 S HN 0.918 nan 8.310 nan 0.000 0.457 5 F N -0.128 119.690 119.950 -0.219 0.000 2.668 5 F HA 0.892 5.419 4.527 0.000 0.000 0.309 5 F C -1.167 174.377 175.800 -0.426 0.000 1.117 5 F CA -0.844 56.942 58.000 -0.357 0.000 0.951 5 F CB 1.083 39.779 39.000 -0.506 0.000 1.323 5 F HN 0.827 nan 8.300 nan 0.000 0.451 6 N N 0.242 118.788 118.700 -0.257 0.000 2.329 6 N HA 0.715 5.456 4.740 0.000 0.000 0.282 6 N C -2.343 172.873 175.510 -0.490 0.000 1.198 6 N CA -0.679 52.209 53.050 -0.270 0.000 0.790 6 N CB 1.912 40.297 38.487 -0.169 0.000 1.579 6 N HN 0.614 nan 8.380 nan 0.000 0.475 7 F N 1.798 121.736 119.950 -0.019 0.000 2.902 7 F HA 0.368 4.895 4.527 0.000 0.000 0.368 7 F C 0.724 176.385 175.800 -0.232 0.000 1.202 7 F CA -0.747 57.131 58.000 -0.203 0.000 1.109 7 F CB 1.113 39.892 39.000 -0.369 0.000 1.418 7 F HN 0.515 nan 8.300 nan 0.000 0.527 8 N N 0.985 119.662 118.700 -0.039 0.000 2.289 8 N HA -0.118 4.623 4.740 0.000 0.000 0.184 8 N C 0.473 175.945 175.510 -0.064 0.000 1.016 8 N CA 0.911 53.943 53.050 -0.029 0.000 0.872 8 N CB 0.116 38.586 38.487 -0.029 0.000 0.973 8 N HN 0.592 nan 8.380 nan 0.000 0.433 9 Q N -0.640 119.055 119.800 -0.174 0.000 2.756 9 Q HA 0.222 4.562 4.340 0.000 0.000 0.295 9 Q C -1.824 173.939 176.000 -0.395 0.000 0.903 9 Q CA -0.646 55.041 55.803 -0.192 0.000 0.768 9 Q CB 0.384 29.117 28.738 -0.008 0.000 1.472 9 Q HN 0.028 nan 8.270 nan 0.000 0.416 10 F N 1.231 121.230 119.950 0.083 0.000 2.492 10 F HA 0.566 5.093 4.527 0.000 0.000 0.327 10 F C 0.290 176.169 175.800 0.131 0.000 1.079 10 F CA -0.546 57.487 58.000 0.055 0.000 0.967 10 F CB 1.549 40.550 39.000 0.001 0.000 1.169 10 F HN 0.627 nan 8.300 nan 0.000 0.472 11 H N -0.385 118.826 119.070 0.235 0.000 2.600 11 H HA 0.374 4.931 4.556 0.000 0.000 0.357 11 H C -0.722 174.684 175.328 0.129 0.000 1.106 11 H CA -1.330 54.809 56.048 0.153 0.000 1.193 11 H CB 1.444 31.277 29.762 0.118 0.000 1.594 11 H HN 0.677 nan 8.280 nan 0.000 0.526 12 Q N 2.766 122.667 119.800 0.168 0.000 2.326 12 Q HA -0.121 4.220 4.340 0.000 0.000 0.314 12 Q C -0.553 175.419 176.000 -0.046 0.000 1.091 12 Q CA 0.654 56.493 55.803 0.060 0.000 0.974 12 Q CB 0.065 28.823 28.738 0.034 0.000 1.220 12 Q HN 0.983 nan 8.270 nan 0.000 0.398 13 N N 2.215 120.904 118.700 -0.018 0.000 2.663 13 N HA -0.222 4.518 4.740 0.000 0.000 0.263 13 N C -1.536 173.926 175.510 -0.080 0.000 1.109 13 N CA 0.461 53.479 53.050 -0.054 0.000 0.701 13 N CB -0.507 37.928 38.487 -0.087 0.000 0.879 13 N HN 0.590 nan 8.380 nan 0.000 0.550 14 E N 1.320 121.562 120.200 0.070 0.000 2.133 14 E HA 0.181 4.532 4.350 0.000 0.000 0.274 14 E C 0.952 177.637 176.600 0.142 0.000 0.930 14 E CA -0.672 55.862 56.400 0.224 0.000 0.770 14 E CB 0.875 30.811 29.700 0.393 0.000 1.104 14 E HN 0.421 nan 8.360 nan 0.000 0.403 15 E N 3.254 123.533 120.200 0.131 0.000 2.347 15 E HA -0.167 4.183 4.350 0.000 0.000 0.196 15 E C 0.932 177.553 176.600 0.034 0.000 1.008 15 E CA 0.591 57.027 56.400 0.059 0.000 0.852 15 E CB 0.120 29.845 29.700 0.042 0.000 0.783 15 E HN 0.458 nan 8.360 nan 0.000 0.505 16 Q N 0.306 120.171 119.800 0.108 0.000 2.432 16 Q HA 0.204 4.544 4.340 0.000 0.000 0.205 16 Q C 0.421 176.434 176.000 0.020 0.000 0.945 16 Q CA 0.475 56.307 55.803 0.048 0.000 0.924 16 Q CB 0.458 29.368 28.738 0.286 0.000 1.016 16 Q HN 0.378 nan 8.270 nan 0.000 0.503 17 L N 0.554 121.824 121.223 0.080 0.000 2.330 17 L HA 0.426 4.767 4.340 0.000 0.000 0.271 17 L C 0.245 177.119 176.870 0.008 0.000 1.013 17 L CA -0.782 54.093 54.840 0.058 0.000 0.816 17 L CB 1.370 43.468 42.059 0.065 0.000 1.287 17 L HN -0.339 nan 8.230 nan 0.000 0.435 18 K N 3.051 123.452 120.400 0.001 0.000 2.464 18 K HA 0.415 4.735 4.320 0.000 0.000 0.252 18 K C -1.276 175.322 176.600 -0.003 0.000 1.000 18 K CA -0.739 55.539 56.287 -0.015 0.000 0.951 18 K CB 1.031 33.511 32.500 -0.033 0.000 1.183 18 K HN 0.283 nan 8.250 nan 0.000 0.445 19 L N 3.143 124.362 121.223 -0.007 0.000 2.312 19 L HA 0.389 4.729 4.340 0.000 0.000 0.281 19 L C 0.321 177.186 176.870 -0.008 0.000 1.070 19 L CA 0.080 54.913 54.840 -0.011 0.000 0.805 19 L CB 1.315 43.363 42.059 -0.019 0.000 1.174 19 L HN 0.473 nan 8.230 nan 0.000 0.434 20 Q N 3.313 123.110 119.800 -0.005 0.000 2.394 20 Q HA 0.624 4.964 4.340 0.000 0.000 0.273 20 Q C -0.275 175.721 176.000 -0.008 0.000 1.089 20 Q CA -0.968 54.831 55.803 -0.005 0.000 0.812 20 Q CB 2.546 31.285 28.738 0.002 0.000 1.353 20 Q HN 0.420 nan 8.270 nan 0.000 0.438 21 R N 0.605 121.099 120.500 -0.011 0.000 3.835 21 R HA -0.227 4.113 4.340 0.000 0.000 0.455 21 R C 0.289 176.583 176.300 -0.009 0.000 0.241 21 R CA 1.726 57.819 56.100 -0.012 0.000 1.439 21 R CB -1.511 28.779 30.300 -0.016 0.000 0.987 21 R HN 0.845 nan 8.270 nan 0.000 0.570 22 D N 1.603 121.999 120.400 -0.006 0.000 2.378 22 D HA 0.169 4.809 4.640 0.000 0.000 0.227 22 D C 0.374 176.672 176.300 -0.003 0.000 1.012 22 D CA 1.039 55.040 54.000 0.001 0.000 0.905 22 D CB -0.230 40.577 40.800 0.011 0.000 0.895 22 D HN 0.567 nan 8.370 nan 0.000 0.532 23 A N 0.923 123.735 122.820 -0.012 0.000 2.548 23 A HA 0.313 4.633 4.320 0.000 0.000 0.247 23 A C 0.381 177.948 177.584 -0.028 0.000 1.067 23 A CA 0.362 52.382 52.037 -0.028 0.000 0.757 23 A CB 0.084 19.063 19.000 -0.035 0.000 0.996 23 A HN 0.089 nan 8.150 nan 0.000 0.504 24 R N 1.547 122.025 120.500 -0.037 0.000 2.566 24 R HA 0.407 4.747 4.340 0.000 0.000 0.271 24 R C -1.324 174.955 176.300 -0.035 0.000 1.071 24 R CA -0.544 55.541 56.100 -0.025 0.000 0.915 24 R CB 1.816 32.112 30.300 -0.006 0.000 1.228 24 R HN 0.723 nan 8.270 nan 0.000 0.449 25 I N 2.614 123.173 120.570 -0.018 0.000 2.352 25 I HA 0.142 4.312 4.170 0.000 0.000 0.290 25 I C 0.939 177.075 176.117 0.033 0.000 1.036 25 I CA -0.208 61.095 61.300 0.005 0.000 1.336 25 I CB 1.388 39.422 38.000 0.058 0.000 1.407 25 I HN 0.657 nan 8.210 nan 0.000 0.497 26 S N 3.566 119.289 115.700 0.038 0.000 2.608 26 S HA 0.092 4.562 4.470 0.000 0.000 0.261 26 S C 1.280 175.917 174.600 0.061 0.000 1.314 26 S CA -0.189 58.037 58.200 0.043 0.000 0.992 26 S CB 1.317 64.540 63.200 0.040 0.000 0.935 26 S HN 0.736 nan 8.310 nan 0.000 0.564 27 S N 0.853 116.583 115.700 0.051 0.000 2.419 27 S HA -0.162 4.308 4.470 0.000 0.000 0.233 27 S C 1.281 175.920 174.600 0.065 0.000 1.016 27 S CA 0.848 59.081 58.200 0.054 0.000 0.974 27 S CB -0.915 62.309 63.200 0.040 0.000 0.786 27 S HN 0.925 nan 8.310 nan 0.000 0.492 28 N N 0.822 119.561 118.700 0.065 0.000 2.346 28 N HA 0.209 4.950 4.740 0.000 0.000 0.225 28 N C 0.669 176.235 175.510 0.093 0.000 1.144 28 N CA 0.806 53.897 53.050 0.069 0.000 0.837 28 N CB -0.202 38.318 38.487 0.055 0.000 1.069 28 N HN 0.596 nan 8.380 nan 0.000 0.487 29 S N -1.629 114.143 115.700 0.119 0.000 2.765 29 S HA -0.182 4.289 4.470 0.000 0.000 0.266 29 S C 0.198 174.933 174.600 0.225 0.000 1.302 29 S CA 0.923 59.224 58.200 0.168 0.000 1.274 29 S CB -2.538 nan 63.200 nan 0.000 1.559 29 S HN 0.997 nan 8.310 nan 0.000 0.658 30 V N -0.472 119.541 119.914 0.165 0.000 2.617 30 V HA 0.909 5.029 4.120 0.000 0.000 0.298 30 V C 0.279 176.396 176.094 0.039 0.000 1.048 30 V CA -0.849 61.545 62.300 0.157 0.000 0.964 30 V CB 1.698 33.575 31.823 0.092 0.000 1.004 30 V HN 1.249 nan 8.190 nan 0.000 0.466 31 L N 4.364 125.504 121.223 -0.137 0.000 2.268 31 L HA 0.515 4.855 4.340 0.000 0.000 0.289 31 L C 0.164 176.899 176.870 -0.225 0.000 1.064 31 L CA 0.211 54.829 54.840 -0.370 0.000 0.824 31 L CB 0.101 41.576 42.059 -0.973 0.000 1.202 31 L HN 0.851 nan 8.230 nan 0.000 0.433 32 E N 5.887 126.013 120.200 -0.123 0.000 2.014 32 E HA 0.138 4.488 4.350 0.000 0.000 0.275 32 E C 0.762 177.327 176.600 -0.059 0.000 0.997 32 E CA -0.225 56.137 56.400 -0.063 0.000 0.804 32 E CB 1.133 30.822 29.700 -0.018 0.000 1.090 32 E HN 0.728 nan 8.360 nan 0.000 0.401 33 L N 1.822 123.011 121.223 -0.057 0.000 2.046 33 L HA -0.091 4.249 4.340 0.000 0.000 0.208 33 L C 1.547 178.425 176.870 0.013 0.000 1.077 33 L CA 1.160 55.976 54.840 -0.040 0.000 0.747 33 L CB -0.424 41.605 42.059 -0.051 0.000 0.896 33 L HN 0.502 nan 8.230 nan 0.000 0.432 34 T N -2.705 111.895 114.554 0.077 0.000 2.925 34 T HA 0.284 4.634 4.350 0.000 0.000 0.285 34 T C -0.181 174.568 174.700 0.081 0.000 1.021 34 T CA -0.924 61.239 62.100 0.105 0.000 1.042 34 T CB 1.932 70.943 68.868 0.238 0.000 1.037 34 T HN -0.076 nan 8.240 nan 0.000 0.481 35 K N 0.784 121.229 120.400 0.076 0.000 2.484 35 K HA 0.328 4.648 4.320 0.000 0.000 0.280 35 K C -0.809 175.835 176.600 0.074 0.000 1.013 35 K CA -0.179 56.148 56.287 0.067 0.000 1.029 35 K CB 0.357 32.900 32.500 0.072 0.000 0.902 35 K HN 0.524 nan 8.250 nan 0.000 0.481 36 V N 5.794 125.740 119.914 0.054 0.000 2.509 36 V HA 0.316 4.437 4.120 0.000 0.000 0.289 36 V C -1.066 175.053 176.094 0.042 0.000 1.026 36 V CA -0.722 61.606 62.300 0.047 0.000 0.872 36 V CB 1.572 33.411 31.823 0.027 0.000 1.017 36 V HN 0.477 nan 8.190 nan 0.000 0.436 37 V N 3.388 123.333 119.914 0.051 0.000 2.398 37 V HA 0.605 4.725 4.120 0.000 0.000 0.286 37 V C 0.395 176.512 176.094 0.039 0.000 1.026 37 V CA 0.046 62.373 62.300 0.044 0.000 0.868 37 V CB 0.684 32.537 31.823 0.050 0.000 0.982 37 V HN 1.058 nan 8.190 nan 0.000 0.443 38 N N 3.694 122.412 118.700 0.030 0.000 2.725 38 N HA -0.201 4.539 4.740 0.000 0.000 0.251 38 N C 1.089 176.613 175.510 0.022 0.000 1.031 38 N CA 0.434 53.499 53.050 0.025 0.000 0.720 38 N CB -1.183 37.321 38.487 0.027 0.000 0.930 38 N HN 1.869 nan 8.380 nan 0.000 0.543 39 G N -1.909 106.901 108.800 0.017 0.000 2.168 39 G HA2 -0.330 3.630 3.960 0.000 0.000 0.263 39 G HA3 -0.330 3.630 3.960 0.000 0.000 0.263 39 G C 0.063 174.960 174.900 -0.004 0.000 0.977 39 G CA 0.484 45.587 45.100 0.005 0.000 0.659 39 G HN 0.439 nan 8.290 nan 0.000 0.533 40 V N 2.742 122.668 119.914 0.020 0.000 2.448 40 V HA 0.574 4.694 4.120 0.000 0.000 0.295 40 V C -1.785 174.343 176.094 0.055 0.000 1.025 40 V CA -1.600 60.719 62.300 0.032 0.000 0.859 40 V CB 2.387 34.271 31.823 0.100 0.000 0.988 40 V HN 0.172 nan 8.190 nan 0.000 0.431 41 P HA 0.287 nan 4.420 nan 0.000 0.279 41 P C -0.503 176.896 177.300 0.166 0.000 1.239 41 P CA -0.021 63.124 63.100 0.075 0.000 0.789 41 P CB 1.257 32.967 31.700 0.016 0.000 0.933 42 T N -0.181 114.480 114.554 0.178 0.000 2.950 42 T HA 0.578 4.928 4.350 0.000 0.000 0.288 42 T C 0.250 175.151 174.700 0.335 0.000 1.035 42 T CA -0.723 61.522 62.100 0.242 0.000 1.028 42 T CB 0.926 69.932 68.868 0.230 0.000 1.109 42 T HN 0.521 nan 8.240 nan 0.000 0.514 43 W N 1.596 122.936 121.300 0.066 0.000 1.870 43 W HA 0.436 5.097 4.660 0.000 0.000 0.428 43 W C 0.413 176.950 176.519 0.029 0.000 1.853 43 W CA -1.191 56.182 57.345 0.047 0.000 2.054 43 W CB -1.520 27.955 29.460 0.024 0.000 1.431 43 W HN 0.860 nan 8.180 nan 0.000 0.739 44 N N -0.131 118.423 118.700 -0.242 0.000 2.710 44 N HA -0.244 4.496 4.740 0.000 0.000 0.249 44 N C -1.139 174.288 175.510 -0.140 0.000 1.059 44 N CA 1.248 54.049 53.050 -0.414 0.000 0.720 44 N CB -1.255 36.769 38.487 -0.772 0.000 0.983 44 N HN 0.643 nan 8.380 nan 0.000 0.544 45 S N -0.759 114.926 115.700 -0.024 0.000 2.503 45 S HA 0.815 5.285 4.470 0.000 0.000 0.301 45 S C -0.683 173.920 174.600 0.005 0.000 1.087 45 S CA -0.035 58.174 58.200 0.015 0.000 1.042 45 S CB 1.413 64.660 63.200 0.078 0.000 1.043 45 S HN 0.245 nan 8.310 nan 0.000 0.489 46 T N 2.329 116.879 114.554 -0.007 0.000 2.956 46 T HA 0.759 5.109 4.350 0.000 0.000 0.312 46 T C -0.447 174.245 174.700 -0.014 0.000 1.151 46 T CA -0.694 61.395 62.100 -0.017 0.000 1.024 46 T CB 1.651 70.499 68.868 -0.033 0.000 1.140 46 T HN 0.932 nan 8.240 nan 0.000 0.473 47 G N 1.620 110.409 108.800 -0.018 0.000 2.703 47 G HA2 0.710 4.670 3.960 0.000 0.000 0.294 47 G HA3 0.710 4.670 3.960 0.000 0.000 0.294 47 G C -1.849 173.045 174.900 -0.010 0.000 1.451 47 G CA -0.917 44.174 45.100 -0.014 0.000 0.869 47 G HN 0.661 nan 8.290 nan 0.000 0.516 48 R N -0.651 119.853 120.500 0.007 0.000 2.836 48 R HA 0.853 5.193 4.340 0.000 0.000 0.269 48 R C -0.923 175.402 176.300 0.042 0.000 1.010 48 R CA -0.892 55.241 56.100 0.054 0.000 0.930 48 R CB 2.623 32.977 30.300 0.091 0.000 1.218 48 R HN 0.924 nan 8.270 nan 0.000 0.473 49 A N 2.126 124.989 122.820 0.071 0.000 2.414 49 A HA 0.567 4.887 4.320 0.000 0.000 0.286 49 A C -1.487 176.127 177.584 0.049 0.000 1.073 49 A CA -0.645 51.414 52.037 0.037 0.000 0.727 49 A CB 0.907 19.899 19.000 -0.013 0.000 1.215 49 A HN 0.295 nan 8.150 nan 0.000 0.430 50 L N 1.464 122.714 121.223 0.045 0.000 2.333 50 L HA 0.447 4.787 4.340 0.000 0.000 0.269 50 L C -0.209 176.741 176.870 0.133 0.000 1.010 50 L CA -0.827 54.030 54.840 0.029 0.000 0.818 50 L CB 0.865 42.902 42.059 -0.038 0.000 1.306 50 L HN 0.743 nan 8.230 nan 0.000 0.430 51 Y N 1.160 121.478 120.300 0.030 0.000 2.465 51 Y HA 0.278 4.829 4.550 0.000 0.000 0.331 51 Y C 1.315 177.152 175.900 -0.105 0.000 1.102 51 Y CA 0.090 58.142 58.100 -0.080 0.000 1.358 51 Y CB 1.284 39.575 38.460 -0.282 0.000 1.213 51 Y HN 0.787 nan 8.280 nan 0.000 0.525 52 A N 5.874 128.388 122.820 -0.509 0.000 1.958 52 A HA -0.174 4.146 4.320 0.000 0.000 0.221 52 A C 1.030 178.379 177.584 -0.393 0.000 1.178 52 A CA 1.431 53.231 52.037 -0.395 0.000 0.642 52 A CB -0.456 18.335 19.000 -0.347 0.000 0.816 52 A HN 0.724 nan 8.150 nan 0.000 0.453 53 K N 0.273 120.291 120.400 -0.637 0.000 2.118 53 K HA 0.398 4.718 4.320 0.000 0.000 0.267 53 K C -2.735 173.833 176.600 -0.054 0.000 0.991 53 K CA -2.109 54.008 56.287 -0.285 0.000 0.916 53 K CB 0.975 33.341 32.500 -0.224 0.000 1.041 53 K HN 0.181 nan 8.250 nan 0.000 0.455 54 P HA 0.096 nan 4.420 nan 0.000 0.281 54 P C -0.776 176.559 177.300 0.058 0.000 1.249 54 P CA -0.535 62.567 63.100 0.004 0.000 0.810 54 P CB 1.102 32.781 31.700 -0.034 0.000 1.008 55 V N -0.751 119.191 119.914 0.046 0.000 2.628 55 V HA 0.465 4.585 4.120 0.000 0.000 0.306 55 V C -0.281 175.838 176.094 0.042 0.000 1.045 55 V CA -0.979 61.369 62.300 0.081 0.000 0.905 55 V CB 1.652 33.536 31.823 0.102 0.000 0.997 55 V HN 0.496 nan 8.190 nan 0.000 0.436 56 Q N 1.925 121.759 119.800 0.056 0.000 2.349 56 Q HA 0.414 4.754 4.340 0.000 0.000 0.254 56 Q C 0.667 176.719 176.000 0.087 0.000 0.980 56 Q CA -0.256 55.558 55.803 0.018 0.000 0.924 56 Q CB 1.816 30.552 28.738 -0.002 0.000 1.209 56 Q HN 1.051 nan 8.270 nan 0.000 0.445 57 V N 2.768 122.748 119.914 0.109 0.000 3.235 57 V HA 0.241 4.361 4.120 0.000 0.000 0.259 57 V C 0.201 176.535 176.094 0.400 0.000 1.133 57 V CA 0.098 62.550 62.300 0.253 0.000 1.128 57 V CB -0.584 31.406 31.823 0.278 0.000 0.757 57 V HN 0.687 nan 8.190 nan 0.000 0.469 58 W N -1.126 120.224 121.300 0.084 0.000 3.153 58 W HA 0.598 5.258 4.660 0.000 0.000 0.316 58 W C -2.367 174.189 176.519 0.061 0.000 1.255 58 W CA -0.819 56.575 57.345 0.081 0.000 1.192 58 W CB 1.198 30.708 29.460 0.082 0.000 1.400 58 W HN -0.025 nan 8.180 nan 0.000 0.568 59 D N 1.563 122.128 120.400 0.275 0.000 2.481 59 D HA 0.213 4.853 4.640 0.000 0.000 0.246 59 D C 1.227 177.663 176.300 0.227 0.000 1.109 59 D CA -0.065 53.986 54.000 0.085 0.000 0.845 59 D CB 2.192 43.043 40.800 0.085 0.000 1.160 59 D HN 0.398 nan 8.370 nan 0.000 0.534 60 S N 2.038 117.782 115.700 0.074 0.000 2.419 60 S HA -0.156 4.314 4.470 0.000 0.000 0.233 60 S C 1.673 176.371 174.600 0.162 0.000 1.016 60 S CA 1.103 59.447 58.200 0.240 0.000 0.974 60 S CB -0.162 63.094 63.200 0.093 0.000 0.786 60 S HN 0.486 nan 8.310 nan 0.000 0.492 61 T N 2.532 117.140 114.554 0.089 0.000 2.674 61 T HA -0.083 4.268 4.350 0.000 0.000 0.265 61 T C 2.209 176.959 174.700 0.083 0.000 1.039 61 T CA 2.100 64.242 62.100 0.069 0.000 1.150 61 T CB -0.814 68.079 68.868 0.042 0.000 0.864 61 T HN 0.867 nan 8.240 nan 0.000 0.427 62 T N -1.879 112.734 114.554 0.099 0.000 3.037 62 T HA 0.418 4.769 4.350 0.000 0.000 0.251 62 T C 1.878 176.648 174.700 0.116 0.000 1.079 62 T CA 0.911 63.067 62.100 0.094 0.000 1.067 62 T CB 0.087 69.006 68.868 0.085 0.000 0.948 62 T HN 0.531 nan 8.240 nan 0.000 0.496 63 G N 1.781 110.685 108.800 0.174 0.000 2.205 63 G HA2 -0.278 3.682 3.960 0.000 0.000 0.261 63 G HA3 -0.278 3.682 3.960 0.000 0.000 0.261 63 G C -0.044 174.960 174.900 0.172 0.000 0.980 63 G CA 0.035 45.242 45.100 0.179 0.000 0.632 63 G HN 0.685 nan 8.290 nan 0.000 0.533 64 N N -0.052 118.753 118.700 0.176 0.000 2.492 64 N HA 0.386 5.126 4.740 0.000 0.000 0.262 64 N C -0.174 175.480 175.510 0.240 0.000 1.202 64 N CA 0.403 53.551 53.050 0.164 0.000 0.926 64 N CB 2.108 40.675 38.487 0.133 0.000 1.078 64 N HN 0.288 nan 8.380 nan 0.000 0.454 65 V N 1.586 121.627 119.914 0.212 0.000 2.667 65 V HA 0.708 4.828 4.120 0.000 0.000 0.308 65 V C -0.264 175.993 176.094 0.271 0.000 1.048 65 V CA -0.534 61.934 62.300 0.280 0.000 0.928 65 V CB 1.397 33.350 31.823 0.218 0.000 1.004 65 V HN 0.743 nan 8.190 nan 0.000 0.444 66 A N 4.479 127.493 122.820 0.324 0.000 2.304 66 A HA 0.766 5.086 4.320 0.000 0.000 0.271 66 A C 0.277 178.100 177.584 0.398 0.000 1.091 66 A CA -0.201 52.021 52.037 0.308 0.000 0.812 66 A CB 0.689 19.870 19.000 0.302 0.000 1.056 66 A HN 0.991 nan 8.150 nan 0.000 0.489 67 S N -0.435 115.442 115.700 0.295 0.000 2.578 67 S HA 0.836 5.306 4.470 0.000 0.000 0.301 67 S C -0.865 173.896 174.600 0.268 0.000 1.091 67 S CA -0.262 58.075 58.200 0.228 0.000 1.032 67 S CB 0.884 64.116 63.200 0.053 0.000 1.064 67 S HN 0.920 nan 8.310 nan 0.000 0.508 68 F N -0.269 119.743 119.950 0.103 0.000 2.713 68 F HA 0.781 5.308 4.527 0.000 0.000 0.311 68 F C -1.052 174.678 175.800 -0.116 0.000 1.141 68 F CA -0.926 57.018 58.000 -0.093 0.000 0.939 68 F CB 1.281 40.221 39.000 -0.100 0.000 1.325 68 F HN 0.523 nan 8.300 nan 0.000 0.453 69 E N 0.720 120.881 120.200 -0.064 0.000 2.292 69 E HA 0.564 4.915 4.350 0.000 0.000 0.272 69 E C -1.906 174.639 176.600 -0.092 0.000 0.881 69 E CA -0.707 55.636 56.400 -0.096 0.000 0.754 69 E CB 2.448 32.059 29.700 -0.150 0.000 1.201 69 E HN 0.917 nan 8.360 nan 0.000 0.425 70 T N 3.085 117.672 114.554 0.056 0.000 2.952 70 T HA 0.571 4.922 4.350 0.000 0.000 0.305 70 T C -1.427 173.367 174.700 0.156 0.000 1.064 70 T CA -0.561 61.645 62.100 0.177 0.000 1.008 70 T CB 0.877 70.011 68.868 0.445 0.000 1.078 70 T HN 0.463 nan 8.240 nan 0.000 0.459 71 R N 2.687 123.331 120.500 0.240 0.000 2.686 71 R HA 0.833 5.173 4.340 0.000 0.000 0.286 71 R C -1.222 175.340 176.300 0.437 0.000 0.969 71 R CA -0.748 55.434 56.100 0.138 0.000 0.898 71 R CB 1.714 32.036 30.300 0.037 0.000 1.183 71 R HN 0.649 nan 8.270 nan 0.000 0.456 72 F N -2.133 117.963 119.950 0.244 0.000 2.693 72 F HA 0.646 5.173 4.527 0.000 0.000 0.309 72 F C -1.233 174.630 175.800 0.104 0.000 1.129 72 F CA -0.974 57.200 58.000 0.290 0.000 0.948 72 F CB 1.735 40.975 39.000 0.399 0.000 1.315 72 F HN 0.228 nan 8.300 nan 0.000 0.447 73 S N 1.576 117.468 115.700 0.320 0.000 2.500 73 S HA 0.831 5.301 4.470 0.000 0.000 0.301 73 S C -1.270 173.451 174.600 0.202 0.000 1.092 73 S CA -0.599 57.649 58.200 0.080 0.000 1.030 73 S CB 1.512 64.726 63.200 0.024 0.000 1.031 73 S HN 0.732 nan 8.310 nan 0.000 0.483 74 F N -0.162 119.812 119.950 0.041 0.000 2.650 74 F HA 0.911 5.438 4.527 0.000 0.000 0.320 74 F C -0.501 175.306 175.800 0.011 0.000 1.091 74 F CA -1.137 56.867 58.000 0.006 0.000 0.962 74 F CB 1.283 40.267 39.000 -0.027 0.000 1.363 74 F HN 0.441 nan 8.300 nan 0.000 0.482 75 S N 1.042 117.010 115.700 0.446 0.000 2.546 75 S HA 0.783 5.253 4.470 0.000 0.000 0.272 75 S C -1.578 173.208 174.600 0.310 0.000 1.140 75 S CA -0.587 57.797 58.200 0.306 0.000 0.920 75 S CB 0.903 64.181 63.200 0.130 0.000 1.083 75 S HN 0.671 nan 8.310 nan 0.000 0.476 76 I N 4.106 124.850 120.570 0.289 0.000 2.439 76 I HA 0.481 4.651 4.170 0.000 0.000 0.283 76 I C -0.016 176.134 176.117 0.055 0.000 1.023 76 I CA -0.577 60.798 61.300 0.126 0.000 1.100 76 I CB 1.767 39.880 38.000 0.187 0.000 1.238 76 I HN 0.439 nan 8.210 nan 0.000 0.445 77 R N 5.284 125.765 120.500 -0.032 0.000 2.338 77 R HA 0.427 4.767 4.340 0.000 0.000 0.317 77 R C -0.775 175.464 176.300 -0.103 0.000 0.968 77 R CA -0.512 55.555 56.100 -0.055 0.000 0.849 77 R CB 1.218 31.478 30.300 -0.067 0.000 1.128 77 R HN 0.572 nan 8.270 nan 0.000 0.448 78 Q N 5.184 124.931 119.800 -0.089 0.000 2.509 78 Q HA 0.195 4.535 4.340 0.000 0.000 0.236 78 Q C -1.873 174.018 176.000 -0.180 0.000 1.073 78 Q CA -1.864 53.876 55.803 -0.105 0.000 0.867 78 Q CB 1.796 30.516 28.738 -0.030 0.000 1.181 78 Q HN 0.485 nan 8.270 nan 0.000 0.526 79 P HA -0.169 nan 4.420 nan 0.000 0.213 79 P C -0.439 176.579 177.300 -0.470 0.000 1.170 79 P CA 1.218 63.972 63.100 -0.577 0.000 0.898 79 P CB 0.235 31.260 31.700 -1.125 0.000 0.787 80 F N 0.010 119.947 119.950 -0.021 0.000 2.335 80 F HA 0.287 4.814 4.527 0.000 0.000 0.365 80 F C -1.173 174.612 175.800 -0.024 0.000 1.122 80 F CA -2.822 55.160 58.000 -0.031 0.000 1.151 80 F CB -0.269 38.702 39.000 -0.049 0.000 1.282 80 F HN 0.039 nan 8.300 nan 0.000 0.513 81 P HA -0.089 nan 4.420 nan 0.000 0.225 81 P C 0.355 177.690 177.300 0.057 0.000 1.148 81 P CA 0.867 64.002 63.100 0.059 0.000 0.779 81 P CB 0.171 31.890 31.700 0.032 0.000 0.780 82 R N 0.025 120.561 120.500 0.060 0.000 2.744 82 R HA 0.536 4.876 4.340 0.000 0.000 0.279 82 R C -2.556 173.706 176.300 -0.062 0.000 0.977 82 R CA -1.514 54.585 56.100 -0.002 0.000 0.906 82 R CB -0.326 29.967 30.300 -0.011 0.000 1.197 82 R HN -0.114 nan 8.270 nan 0.000 0.463 83 P HA 0.040 nan 4.420 nan 0.000 0.219 83 P C -0.408 176.812 177.300 -0.132 0.000 1.154 83 P CA 1.098 64.061 63.100 -0.227 0.000 0.826 83 P CB 0.167 31.614 31.700 -0.421 0.000 0.795 84 H N -4.522 114.622 119.070 0.123 0.000 3.163 84 H HA 0.348 4.904 4.556 0.000 0.000 0.322 84 H C -3.354 172.105 175.328 0.219 0.000 1.047 84 H CA -2.348 53.795 56.048 0.158 0.000 1.418 84 H CB 0.379 30.263 29.762 0.204 0.000 2.016 84 H HN -0.197 nan 8.280 nan 0.000 0.454 85 P HA 0.436 nan 4.420 nan 0.000 0.271 85 P C -0.674 176.840 177.300 0.357 0.000 1.233 85 P CA 0.125 63.380 63.100 0.259 0.000 0.789 85 P CB 0.819 32.615 31.700 0.159 0.000 0.951 86 A N 0.835 123.835 122.820 0.299 0.000 2.583 86 A HA 0.404 4.724 4.320 0.000 0.000 0.292 86 A C -0.636 177.130 177.584 0.303 0.000 1.045 86 A CA -0.330 51.882 52.037 0.291 0.000 0.672 86 A CB 0.468 19.542 19.000 0.123 0.000 1.283 86 A HN 0.422 nan 8.150 nan 0.000 0.419 87 D N -0.511 120.071 120.400 0.303 0.000 2.454 87 D HA 0.454 5.094 4.640 0.000 0.000 0.219 87 D C 0.762 177.327 176.300 0.442 0.000 1.081 87 D CA 1.532 55.692 54.000 0.266 0.000 0.867 87 D CB 0.956 41.795 40.800 0.065 0.000 1.054 87 D HN 1.480 nan 8.370 nan 0.000 0.500 88 G N -0.020 109.035 108.800 0.424 0.000 2.343 88 G HA2 0.279 4.240 3.960 0.000 0.000 0.465 88 G HA3 0.279 4.240 3.960 0.000 0.000 0.465 88 G C -1.857 173.000 174.900 -0.072 0.000 1.282 88 G CA -0.600 44.698 45.100 0.331 0.000 0.996 88 G HN 0.334 nan 8.290 nan 0.000 0.521 89 L N -1.848 119.309 121.223 -0.110 0.000 2.359 89 L HA 1.019 5.360 4.340 0.000 0.000 0.256 89 L C 0.053 176.833 176.870 -0.150 0.000 1.026 89 L CA -1.029 53.688 54.840 -0.206 0.000 0.828 89 L CB 1.936 43.886 42.059 -0.180 0.000 1.406 89 L HN 2.094 nan 8.230 nan 0.000 0.413 90 V N -0.999 118.868 119.914 -0.079 0.000 3.114 90 V HA 0.713 4.833 4.120 0.000 0.000 0.308 90 V C -1.373 174.888 176.094 0.278 0.000 1.168 90 V CA -0.608 61.729 62.300 0.062 0.000 1.015 90 V CB 1.861 33.585 31.823 -0.164 0.000 1.050 90 V HN 1.020 nan 8.190 nan 0.000 0.433 91 F N 5.655 125.728 119.950 0.205 0.000 2.436 91 F HA 0.926 5.453 4.527 0.000 0.000 0.340 91 F C -0.960 174.932 175.800 0.152 0.000 1.113 91 F CA -1.298 56.693 58.000 -0.015 0.000 1.022 91 F CB 1.540 40.583 39.000 0.071 0.000 1.128 91 F HN 0.788 nan 8.300 nan 0.000 0.466 92 F N 4.858 124.245 119.950 -0.939 0.000 2.664 92 F HA 0.826 5.353 4.527 0.000 0.000 0.317 92 F C -2.018 173.386 175.800 -0.660 0.000 1.108 92 F CA -2.085 55.569 58.000 -0.577 0.000 0.957 92 F CB 1.154 40.001 39.000 -0.254 0.000 1.365 92 F HN 0.291 nan 8.300 nan 0.000 0.475 93 I N 1.922 122.325 120.570 -0.279 0.000 2.499 93 I HA 0.789 4.959 4.170 0.000 0.000 0.288 93 I C -0.549 175.616 176.117 0.080 0.000 1.048 93 I CA -0.822 60.320 61.300 -0.263 0.000 1.062 93 I CB 1.576 39.489 38.000 -0.145 0.000 1.238 93 I HN 1.052 nan 8.210 nan 0.000 0.426 94 A N 6.974 129.806 122.820 0.020 0.000 2.583 94 A HA 0.916 5.236 4.320 0.000 0.000 0.289 94 A C -2.978 174.606 177.584 0.000 0.000 1.151 94 A CA -1.670 50.456 52.037 0.148 0.000 0.695 94 A CB 1.590 20.740 19.000 0.250 0.000 1.290 94 A HN 0.359 nan 8.150 nan 0.000 0.419 95 P HA 0.262 nan 4.420 nan 0.000 0.270 95 P C -2.481 174.750 177.300 -0.115 0.000 1.223 95 P CA -0.704 62.366 63.100 -0.051 0.000 0.785 95 P CB 0.025 31.704 31.700 -0.035 0.000 0.923 96 P HA 0.058 nan 4.420 nan 0.000 0.276 96 P C 0.227 177.462 177.300 -0.108 0.000 1.244 96 P CA 0.486 63.526 63.100 -0.099 0.000 0.801 96 P CB -0.118 31.536 31.700 -0.078 0.000 1.006 97 N N -1.836 116.803 118.700 -0.102 0.000 2.754 97 N HA -0.137 4.603 4.740 0.000 0.000 0.248 97 N C 0.243 175.681 175.510 -0.120 0.000 1.093 97 N CA 1.307 54.302 53.050 -0.091 0.000 0.699 97 N CB -2.773 35.673 38.487 -0.068 0.000 1.016 97 N HN 0.931 nan 8.380 nan 0.000 0.552 98 T N -3.744 110.696 114.554 -0.191 0.000 2.934 98 T HA 0.618 4.968 4.350 0.000 0.000 0.283 98 T C -0.036 174.584 174.700 -0.133 0.000 1.005 98 T CA -0.384 61.543 62.100 -0.288 0.000 1.041 98 T CB 1.546 69.911 68.868 -0.837 0.000 1.042 98 T HN 0.598 nan 8.240 nan 0.000 0.505 99 Q N 0.582 120.364 119.800 -0.030 0.000 2.215 99 Q HA 0.428 4.768 4.340 0.000 0.000 0.256 99 Q C -0.196 175.845 176.000 0.069 0.000 0.972 99 Q CA -0.905 54.910 55.803 0.019 0.000 0.889 99 Q CB 1.271 30.021 28.738 0.020 0.000 1.281 99 Q HN 0.712 nan 8.270 nan 0.000 0.456 100 T N 1.405 115.972 114.554 0.021 0.000 2.905 100 T HA 0.109 4.459 4.350 0.000 0.000 0.299 100 T C 0.541 175.233 174.700 -0.013 0.000 1.024 100 T CA 0.152 62.251 62.100 -0.002 0.000 1.151 100 T CB 0.359 69.213 68.868 -0.023 0.000 0.987 100 T HN 0.708 nan 8.240 nan 0.000 0.535 101 G N 1.775 110.544 108.800 -0.051 0.000 2.504 101 G HA2 0.390 4.350 3.960 0.000 0.000 0.257 101 G HA3 0.390 4.350 3.960 0.000 0.000 0.257 101 G C -0.117 174.720 174.900 -0.105 0.000 1.451 101 G CA -0.507 44.519 45.100 -0.124 0.000 1.059 101 G HN 0.640 nan 8.290 nan 0.000 0.550 102 E N -0.973 119.150 120.200 -0.129 0.000 2.383 102 E HA 0.456 4.806 4.350 0.000 0.000 0.264 102 E C 0.975 177.599 176.600 0.039 0.000 1.050 102 E CA 0.625 56.998 56.400 -0.045 0.000 0.896 102 E CB 0.851 30.520 29.700 -0.052 0.000 0.982 102 E HN 0.507 nan 8.360 nan 0.000 0.424 103 G N 1.806 110.615 108.800 0.014 0.000 2.580 103 G HA2 0.442 4.403 3.960 0.000 0.000 0.225 103 G HA3 0.442 4.403 3.960 0.000 0.000 0.225 103 G C 0.610 175.489 174.900 -0.034 0.000 1.521 103 G CA -0.055 45.035 45.100 -0.016 0.000 1.068 103 G HN 0.895 nan 8.290 nan 0.000 0.564 104 G N -0.824 107.911 108.800 -0.108 0.000 2.594 104 G HA2 0.034 3.994 3.960 0.000 0.000 0.297 104 G HA3 0.034 3.994 3.960 0.000 0.000 0.297 104 G C 1.458 176.153 174.900 -0.341 0.000 1.273 104 G CA 0.975 45.951 45.100 -0.206 0.000 0.974 104 G HN 1.775 nan 8.290 nan 0.000 0.552 105 G N -1.468 107.056 108.800 -0.460 0.000 2.586 105 G HA2 0.092 4.052 3.960 0.000 0.000 0.215 105 G HA3 0.092 4.052 3.960 0.000 0.000 0.215 105 G C 1.201 175.555 174.900 -0.909 0.000 1.128 105 G CA 1.720 46.449 45.100 -0.620 0.000 0.774 105 G HN 0.591 nan 8.290 nan 0.000 0.543 106 Y N -1.245 118.819 120.300 -0.393 0.000 2.466 106 Y HA 0.307 4.857 4.550 0.000 0.000 0.272 106 Y C 1.122 176.889 175.900 -0.222 0.000 1.169 106 Y CA -1.547 56.389 58.100 -0.274 0.000 1.285 106 Y CB -0.178 38.255 38.460 -0.044 0.000 1.078 106 Y HN 0.168 nan 8.280 nan 0.000 0.523 107 F N -1.053 118.935 119.950 0.064 0.000 2.945 107 F HA -0.313 4.214 4.527 0.000 0.000 0.334 107 F C 1.714 177.439 175.800 -0.126 0.000 0.683 107 F CA 1.016 58.983 58.000 -0.055 0.000 1.044 107 F CB -1.800 37.156 39.000 -0.073 0.000 1.478 107 F HN 0.142 nan 8.300 nan 0.000 0.324 108 G N 0.244 109.064 108.800 0.033 0.000 2.141 108 G HA2 -0.303 3.657 3.960 0.000 0.000 0.242 108 G HA3 -0.303 3.657 3.960 0.000 0.000 0.242 108 G C 0.693 175.482 174.900 -0.186 0.000 0.982 108 G CA 0.398 45.459 45.100 -0.065 0.000 0.662 108 G HN 1.079 nan 8.290 nan 0.000 0.527 109 I N -3.966 116.448 120.570 -0.260 0.000 4.181 109 I HA 0.578 4.748 4.170 0.000 0.000 0.331 109 I C 0.576 176.361 176.117 -0.554 0.000 1.312 109 I CA -0.543 60.434 61.300 -0.538 0.000 1.146 109 I CB 0.380 37.787 38.000 -0.987 0.000 1.074 109 I HN 0.049 nan 8.210 nan 0.000 0.402 110 Y N 2.473 122.500 120.300 -0.456 0.000 2.468 110 Y HA 0.610 5.160 4.550 0.000 0.000 0.342 110 Y C -1.055 174.570 175.900 -0.458 0.000 1.021 110 Y CA -1.550 56.294 58.100 -0.427 0.000 1.079 110 Y CB 1.428 39.757 38.460 -0.218 0.000 1.226 110 Y HN 0.013 nan 8.280 nan 0.000 0.460 111 N N 6.364 124.362 118.700 -1.170 0.000 2.571 111 N HA 0.264 5.004 4.740 0.000 0.000 0.286 111 N C -2.676 172.162 175.510 -1.120 0.000 1.138 111 N CA -1.715 50.775 53.050 -0.934 0.000 0.859 111 N CB 2.500 40.677 38.487 -0.517 0.000 1.414 111 N HN 0.314 nan 8.380 nan 0.000 0.529 112 P HA -0.140 nan 4.420 nan 0.000 0.216 112 P C 1.617 178.680 177.300 -0.394 0.000 1.157 112 P CA 0.798 63.499 63.100 -0.665 0.000 0.880 112 P CB 0.500 31.969 31.700 -0.385 0.000 0.791 113 L N -0.954 120.077 121.223 -0.320 0.000 2.017 113 L HA -0.064 4.276 4.340 0.000 0.000 0.208 113 L C 1.138 177.898 176.870 -0.184 0.000 1.073 113 L CA 1.898 56.617 54.840 -0.202 0.000 0.745 113 L CB -1.920 40.043 42.059 -0.160 0.000 0.894 113 L HN 0.034 nan 8.230 nan 0.000 0.432 114 S N -1.063 114.503 115.700 -0.223 0.000 2.399 114 S HA 0.588 5.059 4.470 0.000 0.000 0.215 114 S C -2.649 171.824 174.600 -0.213 0.000 1.456 114 S CA -1.257 56.850 58.200 -0.155 0.000 1.199 114 S CB 1.121 64.263 63.200 -0.096 0.000 1.063 114 S HN -0.037 nan 8.310 nan 0.000 0.476 115 P HA 0.469 nan 4.420 nan 0.000 0.290 115 P C -1.119 176.168 177.300 -0.020 0.000 1.276 115 P CA -0.450 62.517 63.100 -0.222 0.000 0.808 115 P CB 0.267 31.877 31.700 -0.150 0.000 0.966 116 Y N 1.698 122.056 120.300 0.097 0.000 2.485 116 Y HA 0.738 5.288 4.550 0.000 0.000 0.345 116 Y C -2.703 173.339 175.900 0.238 0.000 0.998 116 Y CA -3.838 54.340 58.100 0.129 0.000 1.059 116 Y CB 0.073 38.596 38.460 0.106 0.000 1.234 116 Y HN 0.237 nan 8.280 nan 0.000 0.461 117 P HA 0.306 nan 4.420 nan 0.000 0.272 117 P C -1.082 176.494 177.300 0.460 0.000 1.230 117 P CA 0.296 63.549 63.100 0.255 0.000 0.788 117 P CB 0.906 32.697 31.700 0.152 0.000 0.949 118 F N -1.513 118.560 119.950 0.205 0.000 2.746 118 F HA 0.527 5.054 4.527 0.000 0.000 0.311 118 F C -2.206 173.683 175.800 0.148 0.000 1.135 118 F CA -1.282 56.849 58.000 0.218 0.000 0.954 118 F CB 0.435 39.631 39.000 0.325 0.000 1.276 118 F HN 0.067 nan 8.300 nan 0.000 0.440 119 V N 2.053 122.187 119.914 0.367 0.000 2.540 119 V HA 0.965 5.085 4.120 0.000 0.000 0.302 119 V C -0.302 176.035 176.094 0.405 0.000 1.035 119 V CA -0.180 62.273 62.300 0.255 0.000 0.873 119 V CB 1.079 33.005 31.823 0.171 0.000 0.992 119 V HN 1.349 nan 8.190 nan 0.000 0.428 120 A N 3.870 126.928 122.820 0.396 0.000 2.539 120 A HA 0.910 5.230 4.320 0.000 0.000 0.296 120 A C -1.426 176.330 177.584 0.285 0.000 1.073 120 A CA -0.591 51.665 52.037 0.365 0.000 0.700 120 A CB 2.212 21.439 19.000 0.379 0.000 1.296 120 A HN 0.636 nan 8.150 nan 0.000 0.405 121 V N 2.276 122.370 119.914 0.300 0.000 2.378 121 V HA 0.456 4.576 4.120 0.000 0.000 0.288 121 V C -0.144 175.954 176.094 0.006 0.000 1.016 121 V CA -0.344 62.064 62.300 0.180 0.000 0.840 121 V CB 1.160 33.173 31.823 0.317 0.000 0.994 121 V HN 1.024 nan 8.190 nan 0.000 0.431 122 E N 4.003 124.086 120.200 -0.196 0.000 2.222 122 E HA 0.701 5.051 4.350 0.000 0.000 0.267 122 E C -1.591 174.670 176.600 -0.566 0.000 0.963 122 E CA -0.785 55.420 56.400 -0.323 0.000 0.837 122 E CB 1.976 31.515 29.700 -0.268 0.000 1.183 122 E HN 0.402 nan 8.360 nan 0.000 0.403 123 F N 1.227 121.171 119.950 -0.009 0.000 2.564 123 F HA 0.224 4.751 4.527 0.000 0.000 0.361 123 F C -0.349 175.526 175.800 0.125 0.000 1.161 123 F CA -0.930 57.172 58.000 0.169 0.000 1.198 123 F CB 1.155 40.187 39.000 0.053 0.000 1.424 123 F HN 0.427 nan 8.300 nan 0.000 0.517 124 D N 1.355 121.847 120.400 0.153 0.000 2.312 124 D HA 0.139 4.779 4.640 0.000 0.000 0.252 124 D C 1.069 177.348 176.300 -0.035 0.000 1.150 124 D CA 0.297 54.353 54.000 0.094 0.000 0.870 124 D CB 1.564 42.339 40.800 -0.042 0.000 1.153 124 D HN 0.563 nan 8.370 nan 0.000 0.457 125 T N 0.729 115.362 114.554 0.132 0.000 2.985 125 T HA 0.170 4.520 4.350 0.000 0.000 0.254 125 T C 0.457 175.213 174.700 0.094 0.000 1.021 125 T CA -0.388 61.764 62.100 0.086 0.000 0.957 125 T CB 0.032 69.019 68.868 0.199 0.000 1.047 125 T HN 0.235 nan 8.240 nan 0.000 0.511 126 F N 2.226 122.165 119.950 -0.018 0.000 2.482 126 F HA 0.628 5.155 4.527 0.000 0.000 0.331 126 F C -0.032 175.680 175.800 -0.147 0.000 1.115 126 F CA -1.676 56.278 58.000 -0.076 0.000 0.955 126 F CB 1.710 40.666 39.000 -0.074 0.000 1.136 126 F HN -0.152 nan 8.300 nan 0.000 0.452 127 R N 5.180 125.108 120.500 -0.954 0.000 2.248 127 R HA 0.279 4.619 4.340 0.000 0.000 0.337 127 R C -0.807 175.077 176.300 -0.693 0.000 1.106 127 R CA -0.145 55.568 56.100 -0.645 0.000 0.959 127 R CB -0.249 29.748 30.300 -0.504 0.000 1.075 127 R HN 0.786 nan 8.270 nan 0.000 0.480 128 N N 0.193 118.586 118.700 -0.511 0.000 2.379 128 N HA 0.025 4.765 4.740 0.000 0.000 0.260 128 N C 1.192 176.270 175.510 -0.719 0.000 1.254 128 N CA 0.063 52.668 53.050 -0.742 0.000 0.958 128 N CB 0.916 38.400 38.487 -1.672 0.000 1.208 128 N HN 0.551 nan 8.380 nan 0.000 0.532 129 T N -2.624 111.556 114.554 -0.623 0.000 2.849 129 T HA -0.178 4.172 4.350 0.000 0.000 0.270 129 T C 1.112 175.744 174.700 -0.114 0.000 1.066 129 T CA 1.237 63.183 62.100 -0.256 0.000 1.130 129 T CB -0.459 68.369 68.868 -0.067 0.000 0.864 129 T HN 0.798 nan 8.240 nan 0.000 0.481 130 W N 1.087 122.389 121.300 0.004 0.000 3.316 130 W HA 0.537 5.197 4.660 0.000 0.000 0.327 130 W C -0.651 175.876 176.519 0.013 0.000 1.232 130 W CA -1.420 55.929 57.345 0.008 0.000 1.805 130 W CB -0.101 29.367 29.460 0.012 0.000 1.090 130 W HN -0.060 nan 8.180 nan 0.000 0.654 131 D N 2.679 123.012 120.400 -0.111 0.000 2.217 131 D HA 0.278 4.918 4.640 0.000 0.000 0.248 131 D C -2.009 174.292 176.300 0.002 0.000 1.008 131 D CA -1.268 52.746 54.000 0.023 0.000 0.914 131 D CB 2.035 42.846 40.800 0.018 0.000 1.182 131 D HN -0.152 nan 8.370 nan 0.000 0.451 132 P HA 0.133 nan 4.420 nan 0.000 0.297 132 P C -0.561 176.776 177.300 0.061 0.000 1.307 132 P CA -0.517 62.574 63.100 -0.016 0.000 0.773 132 P CB 0.726 32.371 31.700 -0.091 0.000 1.265 133 Q N 0.256 120.079 119.800 0.039 0.000 2.428 133 Q HA 0.225 4.566 4.340 0.000 0.000 0.276 133 Q C -0.341 175.724 176.000 0.108 0.000 1.059 133 Q CA 0.049 55.868 55.803 0.026 0.000 0.923 133 Q CB -0.280 28.457 28.738 -0.002 0.000 1.283 133 Q HN 0.318 nan 8.270 nan 0.000 0.447 134 I N -1.800 118.747 120.570 -0.038 0.000 2.910 134 I HA 0.670 4.840 4.170 0.000 0.000 0.310 134 I C -2.598 173.386 176.117 -0.221 0.000 1.043 134 I CA -3.144 58.058 61.300 -0.163 0.000 1.053 134 I CB 0.821 38.677 38.000 -0.240 0.000 1.242 134 I HN 0.548 nan 8.210 nan 0.000 0.452 135 P HA 0.392 nan 4.420 nan 0.000 0.276 135 P C -1.307 175.635 177.300 -0.597 0.000 1.252 135 P CA -0.075 62.646 63.100 -0.631 0.000 0.802 135 P CB 0.426 31.498 31.700 -1.046 0.000 1.035 136 H N -1.371 117.573 119.070 -0.210 0.000 3.037 136 H HA 0.528 5.084 4.556 0.000 0.000 0.355 136 H C -1.270 174.275 175.328 0.362 0.000 1.263 136 H CA -0.975 55.134 56.048 0.102 0.000 1.129 136 H CB 0.615 30.416 29.762 0.065 0.000 1.861 136 H HN 0.144 nan 8.280 nan 0.000 0.546 137 I N 1.106 121.992 120.570 0.528 0.000 2.437 137 I HA 0.550 4.720 4.170 0.000 0.000 0.298 137 I C 0.494 176.720 176.117 0.181 0.000 0.984 137 I CA -0.471 60.935 61.300 0.178 0.000 1.214 137 I CB 1.869 39.892 38.000 0.039 0.000 1.365 137 I HN 0.764 nan 8.210 nan 0.000 0.469 138 G N 5.649 114.493 108.800 0.073 0.000 2.659 138 G HA2 0.708 4.668 3.960 0.000 0.000 0.296 138 G HA3 0.708 4.668 3.960 0.000 0.000 0.296 138 G C -1.216 173.720 174.900 0.060 0.000 1.369 138 G CA -0.528 44.630 45.100 0.097 0.000 0.937 138 G HN 0.452 nan 8.290 nan 0.000 0.485 139 I N 1.879 122.496 120.570 0.078 0.000 2.330 139 I HA 0.269 4.439 4.170 0.000 0.000 0.289 139 I C -0.997 175.178 176.117 0.098 0.000 1.001 139 I CA -0.734 60.625 61.300 0.099 0.000 1.193 139 I CB 1.710 39.770 38.000 0.099 0.000 1.345 139 I HN 0.249 nan 8.210 nan 0.000 0.461 140 D N 6.694 127.172 120.400 0.131 0.000 2.278 140 D HA 0.431 5.071 4.640 0.000 0.000 0.245 140 D C -0.594 175.722 176.300 0.027 0.000 1.052 140 D CA -0.245 53.820 54.000 0.108 0.000 0.834 140 D CB 2.891 43.833 40.800 0.237 0.000 1.194 140 D HN 0.040 nan 8.370 nan 0.000 0.481 141 V N 3.332 123.176 119.914 -0.118 0.000 2.409 141 V HA 0.206 4.326 4.120 0.000 0.000 0.290 141 V C 0.366 176.189 176.094 -0.451 0.000 1.017 141 V CA -0.869 61.291 62.300 -0.233 0.000 0.841 141 V CB 1.049 32.806 31.823 -0.111 0.000 1.003 141 V HN 0.531 nan 8.190 nan 0.000 0.426 142 N N 1.596 119.745 118.700 -0.918 0.000 2.765 142 N HA -0.192 4.548 4.740 0.000 0.000 0.248 142 N C 0.157 175.224 175.510 -0.739 0.000 1.063 142 N CA 1.797 54.278 53.050 -0.948 0.000 0.862 142 N CB -0.632 37.623 38.487 -0.386 0.000 1.145 142 N HN 0.895 nan 8.380 nan 0.000 0.581 143 S N -1.534 113.784 115.700 -0.637 0.000 2.588 143 S HA 0.521 4.991 4.470 0.000 0.000 0.269 143 S C 0.438 174.924 174.600 -0.189 0.000 1.157 143 S CA -0.154 57.758 58.200 -0.482 0.000 0.824 143 S CB 1.493 64.450 63.200 -0.406 0.000 1.126 143 S HN 0.290 nan 8.310 nan 0.000 0.464 144 V N 0.974 120.725 119.914 -0.271 0.000 3.596 144 V HA 0.537 4.657 4.120 0.000 0.000 0.289 144 V C 0.316 176.352 176.094 -0.095 0.000 1.336 144 V CA 0.208 62.498 62.300 -0.016 0.000 1.137 144 V CB -0.763 31.084 31.823 0.039 0.000 0.966 144 V HN 0.634 nan 8.190 nan 0.000 0.428 145 I N 2.310 122.747 120.570 -0.223 0.000 2.268 145 I HA 0.244 4.414 4.170 0.000 0.000 0.290 145 I C 0.559 176.667 176.117 -0.014 0.000 1.125 145 I CA -0.072 61.160 61.300 -0.114 0.000 1.236 145 I CB 0.289 38.187 38.000 -0.169 0.000 1.469 145 I HN 0.152 nan 8.210 nan 0.000 0.512 146 S N 2.700 118.441 115.700 0.067 0.000 2.571 146 S HA -0.089 4.381 4.470 0.000 0.000 0.298 146 S C 1.662 176.275 174.600 0.021 0.000 1.280 146 S CA 0.352 58.585 58.200 0.056 0.000 1.052 146 S CB 0.651 63.893 63.200 0.071 0.000 0.799 146 S HN 0.791 nan 8.310 nan 0.000 0.501 147 T N -0.514 114.052 114.554 0.019 0.000 2.942 147 T HA 0.153 4.503 4.350 0.000 0.000 0.265 147 T C 0.365 175.077 174.700 0.019 0.000 1.062 147 T CA 0.592 62.699 62.100 0.012 0.000 1.139 147 T CB -0.010 68.867 68.868 0.015 0.000 0.883 147 T HN 0.379 nan 8.240 nan 0.000 0.468 148 K N 1.186 121.602 120.400 0.027 0.000 2.498 148 K HA 0.598 4.919 4.320 0.000 0.000 0.254 148 K C -1.113 175.500 176.600 0.021 0.000 0.933 148 K CA -0.377 55.926 56.287 0.027 0.000 0.806 148 K CB 2.493 35.019 32.500 0.044 0.000 1.301 148 K HN 0.343 nan 8.250 nan 0.000 0.432 149 T N -1.523 113.034 114.554 0.004 0.000 2.900 149 T HA 0.763 5.113 4.350 0.000 0.000 0.303 149 T C -1.463 173.263 174.700 0.042 0.000 1.142 149 T CA -0.886 61.205 62.100 -0.015 0.000 1.007 149 T CB 1.578 70.326 68.868 -0.201 0.000 1.156 149 T HN 0.309 nan 8.240 nan 0.000 0.490 150 V N 2.840 122.822 119.914 0.114 0.000 2.733 150 V HA 0.719 4.839 4.120 0.000 0.000 0.306 150 V C -2.748 173.493 176.094 0.245 0.000 1.084 150 V CA -2.253 60.150 62.300 0.171 0.000 0.905 150 V CB 2.569 34.513 31.823 0.203 0.000 1.010 150 V HN 0.961 nan 8.190 nan 0.000 0.424 151 P HA 0.454 nan 4.420 nan 0.000 0.277 151 P C -1.406 175.994 177.300 0.166 0.000 1.240 151 P CA -0.066 63.135 63.100 0.169 0.000 0.798 151 P CB 1.116 32.883 31.700 0.112 0.000 0.979 152 F N -2.184 117.696 119.950 -0.116 0.000 2.668 152 F HA 0.598 5.125 4.527 0.000 0.000 0.309 152 F C -1.286 174.410 175.800 -0.172 0.000 1.117 152 F CA -0.915 56.770 58.000 -0.525 0.000 0.951 152 F CB 0.842 39.287 39.000 -0.926 0.000 1.323 152 F HN 0.032 nan 8.300 nan 0.000 0.451 153 T N 4.111 118.743 114.554 0.130 0.000 2.749 153 T HA 0.484 4.834 4.350 0.000 0.000 0.287 153 T C -0.619 174.128 174.700 0.079 0.000 0.970 153 T CA -0.367 61.776 62.100 0.073 0.000 0.980 153 T CB 1.078 70.022 68.868 0.126 0.000 0.924 153 T HN 0.741 nan 8.240 nan 0.000 0.456 154 L N 3.146 124.359 121.223 -0.017 0.000 2.439 154 L HA 0.355 4.695 4.340 0.000 0.000 0.269 154 L C 0.109 176.744 176.870 -0.392 0.000 1.179 154 L CA -0.077 54.712 54.840 -0.086 0.000 0.828 154 L CB 0.620 42.742 42.059 0.106 0.000 1.106 154 L HN 0.517 nan 8.230 nan 0.000 0.467 155 D N 3.137 123.130 120.400 -0.679 0.000 2.485 155 D HA 0.110 4.750 4.640 0.000 0.000 0.221 155 D C -0.306 175.914 176.300 -0.134 0.000 1.112 155 D CA -0.235 53.518 54.000 -0.411 0.000 0.911 155 D CB -0.130 40.405 40.800 -0.441 0.000 1.019 155 D HN 0.431 nan 8.370 nan 0.000 0.516 156 N N 2.740 121.392 118.700 -0.081 0.000 2.332 156 N HA 0.029 4.769 4.740 0.000 0.000 0.274 156 N C 1.378 176.880 175.510 -0.014 0.000 1.351 156 N CA 1.567 54.601 53.050 -0.027 0.000 0.875 156 N CB 0.433 38.899 38.487 -0.035 0.000 1.140 156 N HN 0.750 nan 8.380 nan 0.000 0.489 157 G N 1.812 110.620 108.800 0.013 0.000 2.212 157 G HA2 -0.241 3.719 3.960 0.000 0.000 0.266 157 G HA3 -0.241 3.719 3.960 0.000 0.000 0.266 157 G C 0.618 175.535 174.900 0.028 0.000 0.978 157 G CA 0.547 45.655 45.100 0.014 0.000 0.632 157 G HN 0.886 nan 8.290 nan 0.000 0.537 158 G N -0.728 108.090 108.800 0.031 0.000 2.621 158 G HA2 0.572 4.532 3.960 0.000 0.000 0.271 158 G HA3 0.572 4.532 3.960 0.000 0.000 0.271 158 G C 0.116 175.056 174.900 0.067 0.000 1.236 158 G CA -0.516 44.610 45.100 0.043 0.000 0.958 158 G HN 0.608 nan 8.290 nan 0.000 0.512 159 I N 0.472 121.074 120.570 0.052 0.000 2.428 159 I HA 0.501 4.671 4.170 0.000 0.000 0.296 159 I C 0.436 176.508 176.117 -0.075 0.000 0.985 159 I CA -0.549 60.739 61.300 -0.020 0.000 1.260 159 I CB 1.844 39.828 38.000 -0.026 0.000 1.389 159 I HN 0.490 nan 8.210 nan 0.000 0.484 160 A N 6.021 128.606 122.820 -0.391 0.000 2.343 160 A HA 0.628 4.948 4.320 0.000 0.000 0.316 160 A C -0.942 176.218 177.584 -0.708 0.000 1.104 160 A CA -0.771 50.818 52.037 -0.747 0.000 0.768 160 A CB 0.822 18.939 19.000 -1.471 0.000 1.213 160 A HN 0.685 nan 8.150 nan 0.000 0.456 161 N N 1.091 119.459 118.700 -0.554 0.000 2.408 161 N HA 0.545 5.285 4.740 0.000 0.000 0.280 161 N C -1.044 174.180 175.510 -0.475 0.000 1.002 161 N CA -0.179 52.623 53.050 -0.413 0.000 0.907 161 N CB 1.986 40.320 38.487 -0.255 0.000 1.161 161 N HN 0.323 nan 8.380 nan 0.000 0.488 162 V N 1.703 121.292 119.914 -0.541 0.000 2.680 162 V HA 0.515 4.635 4.120 0.000 0.000 0.309 162 V C -0.205 175.617 176.094 -0.453 0.000 1.052 162 V CA -0.787 61.186 62.300 -0.545 0.000 0.908 162 V CB 2.406 33.747 31.823 -0.804 0.000 1.001 162 V HN 0.284 nan 8.190 nan 0.000 0.431 163 V N 5.496 125.246 119.914 -0.273 0.000 2.483 163 V HA 0.545 4.665 4.120 0.000 0.000 0.297 163 V C -0.567 175.432 176.094 -0.158 0.000 1.027 163 V CA -0.301 61.880 62.300 -0.199 0.000 0.855 163 V CB 1.790 33.515 31.823 -0.163 0.000 0.995 163 V HN 0.686 nan 8.190 nan 0.000 0.424 164 I N 4.743 125.242 120.570 -0.120 0.000 2.436 164 I HA 0.551 4.722 4.170 0.000 0.000 0.289 164 I C -0.316 175.722 176.117 -0.133 0.000 1.010 164 I CA -0.559 60.701 61.300 -0.066 0.000 1.098 164 I CB 1.920 39.957 38.000 0.062 0.000 1.266 164 I HN 0.485 nan 8.210 nan 0.000 0.434 165 K N 5.419 125.634 120.400 -0.308 0.000 2.378 165 K HA 0.475 4.795 4.320 0.000 0.000 0.252 165 K C -1.920 174.510 176.600 -0.284 0.000 0.931 165 K CA -0.721 55.323 56.287 -0.405 0.000 0.794 165 K CB 2.275 34.380 32.500 -0.657 0.000 1.181 165 K HN 0.465 nan 8.250 nan 0.000 0.425 166 Y N 2.664 122.611 120.300 -0.588 0.000 2.346 166 Y HA 0.280 4.830 4.550 0.000 0.000 0.332 166 Y C -1.371 174.360 175.900 -0.280 0.000 0.985 166 Y CA -1.000 56.805 58.100 -0.491 0.000 1.112 166 Y CB 1.439 39.307 38.460 -0.986 0.000 1.170 166 Y HN 0.546 nan 8.280 nan 0.000 0.447 167 D N 4.693 124.664 120.400 -0.716 0.000 2.373 167 D HA 0.375 5.015 4.640 0.000 0.000 0.227 167 D C 0.604 176.477 176.300 -0.712 0.000 1.091 167 D CA 0.291 53.989 54.000 -0.504 0.000 0.840 167 D CB 1.913 42.537 40.800 -0.292 0.000 1.060 167 D HN 0.809 nan 8.370 nan 0.000 0.502 168 A N 3.054 125.642 122.820 -0.386 0.000 1.933 168 A HA -0.172 4.149 4.320 0.000 0.000 0.218 168 A C 2.120 179.630 177.584 -0.123 0.000 1.175 168 A CA 1.960 53.903 52.037 -0.157 0.000 0.628 168 A CB -0.476 18.585 19.000 0.101 0.000 0.814 168 A HN 0.627 nan 8.150 nan 0.000 0.444 169 S N -0.230 115.399 115.700 -0.118 0.000 2.382 169 S HA -0.179 4.291 4.470 0.000 0.000 0.228 169 S C 1.814 176.354 174.600 -0.100 0.000 1.027 169 S CA 2.084 60.234 58.200 -0.083 0.000 0.991 169 S CB -1.132 62.025 63.200 -0.071 0.000 0.823 169 S HN 0.852 nan 8.310 nan 0.000 0.469 170 T N -2.135 112.326 114.554 -0.155 0.000 3.022 170 T HA 0.354 4.705 4.350 0.000 0.000 0.250 170 T C 0.536 175.148 174.700 -0.146 0.000 1.060 170 T CA 0.105 62.123 62.100 -0.138 0.000 1.013 170 T CB -0.489 68.289 68.868 -0.150 0.000 0.982 170 T HN 0.456 nan 8.240 nan 0.000 0.508 171 K N 0.602 120.861 120.400 -0.236 0.000 3.281 171 K HA -0.115 4.205 4.320 0.000 0.000 0.295 171 K C -0.526 176.000 176.600 -0.122 0.000 1.233 171 K CA 0.453 56.639 56.287 -0.170 0.000 0.866 171 K CB -2.058 30.459 32.500 0.027 0.000 1.265 171 K HN 0.559 nan 8.250 nan 0.000 0.482 172 I N 1.685 122.106 120.570 -0.248 0.000 2.342 172 I HA 0.148 4.318 4.170 0.000 0.000 0.291 172 I C 0.089 176.211 176.117 0.008 0.000 1.010 172 I CA -0.879 60.359 61.300 -0.102 0.000 1.308 172 I CB 0.797 38.695 38.000 -0.169 0.000 1.400 172 I HN 0.013 nan 8.210 nan 0.000 0.488 173 L N 8.781 130.127 121.223 0.206 0.000 2.276 173 L HA 0.409 4.750 4.340 0.000 0.000 0.286 173 L C -0.564 176.475 176.870 0.281 0.000 1.024 173 L CA 0.062 55.095 54.840 0.322 0.000 0.826 173 L CB 0.382 42.656 42.059 0.358 0.000 1.211 173 L HN 0.602 nan 8.230 nan 0.000 0.422 174 H N 3.104 122.200 119.070 0.043 0.000 2.538 174 H HA 0.758 5.314 4.556 0.000 0.000 0.353 174 H C -1.067 174.288 175.328 0.045 0.000 1.109 174 H CA -1.306 54.763 56.048 0.034 0.000 1.192 174 H CB 1.815 31.577 29.762 -0.001 0.000 1.555 174 H HN 0.472 nan 8.280 nan 0.000 0.518 175 V N 3.306 123.278 119.914 0.097 0.000 2.680 175 V HA 0.676 4.796 4.120 0.000 0.000 0.309 175 V C -1.272 174.852 176.094 0.050 0.000 1.052 175 V CA -0.611 61.716 62.300 0.045 0.000 0.908 175 V CB 1.684 33.570 31.823 0.105 0.000 1.001 175 V HN 0.718 nan 8.190 nan 0.000 0.431 176 V N 6.567 126.481 119.914 0.000 0.000 2.656 176 V HA 0.617 4.737 4.120 0.000 0.000 0.307 176 V C -0.667 175.403 176.094 -0.041 0.000 1.051 176 V CA -0.604 61.694 62.300 -0.003 0.000 0.893 176 V CB 1.526 33.324 31.823 -0.042 0.000 0.999 176 V HN 0.953 nan 8.190 nan 0.000 0.426 177 L N 5.817 127.026 121.223 -0.023 0.000 2.349 177 L HA 0.857 5.198 4.340 0.000 0.000 0.278 177 L C -0.942 175.802 176.870 -0.210 0.000 0.996 177 L CA -0.082 54.661 54.840 -0.163 0.000 0.825 177 L CB 1.832 43.813 42.059 -0.131 0.000 1.243 177 L HN 0.457 nan 8.230 nan 0.000 0.412 178 V N 5.425 125.103 119.914 -0.393 0.000 2.638 178 V HA 0.474 4.594 4.120 0.000 0.000 0.306 178 V C -0.975 174.853 176.094 -0.442 0.000 1.052 178 V CA -0.321 61.800 62.300 -0.299 0.000 0.885 178 V CB 1.764 33.481 31.823 -0.176 0.000 0.999 178 V HN 0.529 nan 8.190 nan 0.000 0.424 179 F N 6.384 126.326 119.950 -0.014 0.000 2.291 179 F HA 0.418 4.945 4.527 0.000 0.000 0.368 179 F C -1.113 174.672 175.800 -0.025 0.000 1.085 179 F CA -2.376 55.607 58.000 -0.029 0.000 1.165 179 F CB 1.452 40.482 39.000 0.051 0.000 1.429 179 F HN 0.362 nan 8.300 nan 0.000 0.503 180 P HA -0.197 nan 4.420 nan 0.000 0.216 180 P C 1.377 178.713 177.300 0.059 0.000 1.150 180 P CA 1.420 64.546 63.100 0.043 0.000 0.843 180 P CB 0.340 32.042 31.700 0.003 0.000 0.787 181 S N -0.463 115.284 115.700 0.078 0.000 2.423 181 S HA 0.010 4.480 4.470 0.000 0.000 0.231 181 S C 1.927 176.561 174.600 0.056 0.000 1.014 181 S CA 0.865 59.097 58.200 0.054 0.000 0.965 181 S CB -0.591 62.635 63.200 0.044 0.000 0.785 181 S HN 0.174 nan 8.310 nan 0.000 0.495 182 L N -0.121 121.157 121.223 0.092 0.000 2.513 182 L HA 0.279 4.620 4.340 0.000 0.000 0.222 182 L C 1.759 178.676 176.870 0.079 0.000 1.096 182 L CA 0.438 55.327 54.840 0.081 0.000 0.857 182 L CB -0.323 41.792 42.059 0.093 0.000 1.026 182 L HN 0.458 nan 8.230 nan 0.000 0.469 183 G N 1.066 109.918 108.800 0.086 0.000 2.148 183 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 183 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 183 G C 0.441 175.362 174.900 0.035 0.000 0.981 183 G CA 0.528 45.656 45.100 0.046 0.000 0.670 183 G HN 0.405 nan 8.290 nan 0.000 0.528 184 T N -0.857 113.753 114.554 0.093 0.000 2.897 184 T HA 0.700 5.050 4.350 0.000 0.000 0.294 184 T C 0.170 174.825 174.700 -0.075 0.000 1.004 184 T CA -0.480 61.629 62.100 0.015 0.000 1.106 184 T CB 2.144 71.121 68.868 0.182 0.000 0.949 184 T HN 0.590 nan 8.240 nan 0.000 0.520 185 I N 2.319 122.697 120.570 -0.321 0.000 2.499 185 I HA 0.406 4.576 4.170 0.000 0.000 0.288 185 I C -1.298 174.543 176.117 -0.459 0.000 1.048 185 I CA -1.166 59.977 61.300 -0.261 0.000 1.062 185 I CB 1.771 39.686 38.000 -0.141 0.000 1.238 185 I HN 0.650 nan 8.210 nan 0.000 0.426 186 Y N 3.050 123.372 120.300 0.035 0.000 2.409 186 Y HA 0.601 5.151 4.550 0.000 0.000 0.343 186 Y C 0.260 176.188 175.900 0.047 0.000 0.973 186 Y CA -0.760 57.385 58.100 0.076 0.000 1.064 186 Y CB 2.387 40.921 38.460 0.123 0.000 1.207 186 Y HN 0.404 nan 8.280 nan 0.000 0.452 187 T N 4.649 119.324 114.554 0.200 0.000 2.893 187 T HA 0.772 5.122 4.350 0.000 0.000 0.293 187 T C -1.592 173.194 174.700 0.144 0.000 1.027 187 T CA -0.526 61.657 62.100 0.138 0.000 0.988 187 T CB 0.856 69.778 68.868 0.090 0.000 1.043 187 T HN 0.669 nan 8.240 nan 0.000 0.461 188 I N 2.734 123.381 120.570 0.130 0.000 2.841 188 I HA 0.766 4.936 4.170 0.000 0.000 0.298 188 I C -1.559 174.630 176.117 0.121 0.000 1.304 188 I CA -0.612 60.759 61.300 0.118 0.000 1.019 188 I CB 1.846 39.916 38.000 0.116 0.000 1.282 188 I HN 0.901 nan 8.210 nan 0.000 0.432 189 A N 4.374 127.256 122.820 0.103 0.000 2.606 189 A HA 0.834 5.154 4.320 0.000 0.000 0.293 189 A C -1.928 175.705 177.584 0.082 0.000 1.082 189 A CA -0.369 51.734 52.037 0.110 0.000 0.685 189 A CB 2.044 21.095 19.000 0.085 0.000 1.284 189 A HN 0.662 nan 8.150 nan 0.000 0.408 190 D N -0.495 119.959 120.400 0.090 0.000 2.653 190 D HA 0.438 5.078 4.640 0.000 0.000 0.258 190 D C -1.469 174.882 176.300 0.085 0.000 1.252 190 D CA -0.300 53.744 54.000 0.074 0.000 0.777 190 D CB 1.260 42.107 40.800 0.078 0.000 1.339 190 D HN 0.461 nan 8.370 nan 0.000 0.422 191 I N 1.477 122.086 120.570 0.065 0.000 2.342 191 I HA 0.415 4.585 4.170 0.000 0.000 0.291 191 I C -0.436 175.744 176.117 0.104 0.000 1.010 191 I CA -0.594 60.750 61.300 0.073 0.000 1.308 191 I CB 1.323 39.343 38.000 0.034 0.000 1.400 191 I HN 0.057 nan 8.210 nan 0.000 0.488 192 V N 5.295 125.315 119.914 0.178 0.000 2.623 192 V HA 0.252 4.372 4.120 0.000 0.000 0.304 192 V C -0.593 175.622 176.094 0.202 0.000 1.054 192 V CA -0.694 61.706 62.300 0.167 0.000 0.882 192 V CB 2.189 34.117 31.823 0.176 0.000 1.002 192 V HN 0.598 nan 8.190 nan 0.000 0.424 193 D N 4.114 124.572 120.400 0.098 0.000 2.485 193 D HA 0.347 4.987 4.640 0.000 0.000 0.221 193 D C 1.126 177.424 176.300 -0.002 0.000 1.112 193 D CA -0.193 53.848 54.000 0.068 0.000 0.911 193 D CB 1.178 41.983 40.800 0.007 0.000 1.019 193 D HN 0.458 nan 8.370 nan 0.000 0.516 194 L N 2.809 124.025 121.223 -0.011 0.000 2.013 194 L HA -0.200 4.140 4.340 0.000 0.000 0.212 194 L C 2.458 179.241 176.870 -0.145 0.000 1.073 194 L CA 1.121 55.923 54.840 -0.062 0.000 0.753 194 L CB -0.348 41.667 42.059 -0.074 0.000 0.890 194 L HN 0.356 nan 8.230 nan 0.000 0.432 195 K N -0.117 120.085 120.400 -0.330 0.000 2.211 195 K HA -0.257 4.063 4.320 0.000 0.000 0.204 195 K C 2.112 178.393 176.600 -0.533 0.000 1.047 195 K CA 1.442 57.234 56.287 -0.824 0.000 0.935 195 K CB 0.097 32.125 32.500 -0.787 0.000 0.728 195 K HN 0.130 nan 8.250 nan 0.000 0.452 196 Q N -0.553 119.095 119.800 -0.253 0.000 2.424 196 Q HA 0.048 4.388 4.340 0.000 0.000 0.204 196 Q C 1.293 177.255 176.000 -0.063 0.000 0.933 196 Q CA 0.504 56.222 55.803 -0.143 0.000 0.929 196 Q CB 0.829 29.510 28.738 -0.094 0.000 1.037 196 Q HN 0.142 nan 8.270 nan 0.000 0.511 197 V N -1.202 118.689 119.914 -0.039 0.000 3.307 197 V HA 0.247 4.367 4.120 0.000 0.000 0.244 197 V C 0.580 176.721 176.094 0.078 0.000 1.196 197 V CA 0.334 62.640 62.300 0.010 0.000 1.132 197 V CB 0.449 32.268 31.823 -0.006 0.000 0.875 197 V HN 0.059 nan 8.190 nan 0.000 0.468 198 L N 1.730 123.031 121.223 0.129 0.000 2.322 198 L HA 0.522 4.862 4.340 0.000 0.000 0.269 198 L C -2.406 174.737 176.870 0.456 0.000 1.012 198 L CA -1.888 53.093 54.840 0.236 0.000 0.815 198 L CB 2.223 44.413 42.059 0.218 0.000 1.295 198 L HN 0.029 nan 8.230 nan 0.000 0.438 199 P HA 0.132 nan 4.420 nan 0.000 0.276 199 P C -0.187 177.143 177.300 0.049 0.000 1.261 199 P CA -0.373 62.888 63.100 0.267 0.000 0.800 199 P CB 0.902 32.654 31.700 0.088 0.000 1.066 200 E N -0.499 119.336 120.200 -0.608 0.000 2.118 200 E HA -0.072 4.278 4.350 0.000 0.000 0.195 200 E C 0.328 176.678 176.600 -0.416 0.000 0.992 200 E CA 1.231 56.974 56.400 -1.094 0.000 0.804 200 E CB -0.082 29.024 29.700 -0.990 0.000 0.741 200 E HN 0.329 nan 8.360 nan 0.000 0.458 201 S N -0.009 115.555 115.700 -0.227 0.000 2.472 201 S HA 0.434 4.904 4.470 0.000 0.000 0.303 201 S C -0.396 174.166 174.600 -0.062 0.000 1.099 201 S CA -0.795 57.336 58.200 -0.114 0.000 1.077 201 S CB 1.830 64.968 63.200 -0.103 0.000 1.031 201 S HN 0.160 nan 8.310 nan 0.000 0.487 202 V N 1.469 121.355 119.914 -0.047 0.000 3.165 202 V HA 0.689 4.809 4.120 0.000 0.000 0.309 202 V C -1.055 174.984 176.094 -0.092 0.000 1.267 202 V CA -1.171 61.095 62.300 -0.058 0.000 1.067 202 V CB 1.766 33.565 31.823 -0.040 0.000 1.082 202 V HN 0.801 nan 8.190 nan 0.000 0.451 203 N N -0.440 118.174 118.700 -0.143 0.000 2.370 203 N HA 0.796 5.536 4.740 0.000 0.000 0.303 203 N C -1.087 174.211 175.510 -0.353 0.000 1.103 203 N CA -0.711 52.227 53.050 -0.187 0.000 0.848 203 N CB 2.421 40.802 38.487 -0.177 0.000 1.235 203 N HN 0.919 nan 8.380 nan 0.000 0.496 204 V N -1.448 118.247 119.914 -0.365 0.000 2.769 204 V HA 1.048 5.168 4.120 0.000 0.000 0.312 204 V C 0.296 176.054 176.094 -0.560 0.000 1.061 204 V CA -0.408 61.539 62.300 -0.588 0.000 0.931 204 V CB 1.062 32.606 31.823 -0.466 0.000 1.010 204 V HN 0.850 nan 8.190 nan 0.000 0.433 205 G N 1.876 110.005 108.800 -1.119 0.000 2.348 205 G HA2 0.585 4.545 3.960 0.000 0.000 0.296 205 G HA3 0.585 4.545 3.960 0.000 0.000 0.296 205 G C -1.922 172.238 174.900 -1.232 0.000 1.258 205 G CA -0.687 43.794 45.100 -1.032 0.000 0.868 205 G HN 0.755 nan 8.290 nan 0.000 0.488 206 F N -0.172 119.593 119.950 -0.308 0.000 2.598 206 F HA 0.882 5.409 4.527 0.000 0.000 0.327 206 F C 0.557 176.426 175.800 0.114 0.000 1.057 206 F CA -0.824 57.107 58.000 -0.115 0.000 0.957 206 F CB 2.593 41.381 39.000 -0.352 0.000 1.278 206 F HN 0.572 nan 8.300 nan 0.000 0.484 207 S N 0.406 116.233 115.700 0.213 0.000 2.535 207 S HA 0.866 5.336 4.470 0.000 0.000 0.272 207 S C -1.539 173.030 174.600 -0.052 0.000 1.149 207 S CA -0.263 57.953 58.200 0.027 0.000 0.888 207 S CB 1.291 64.383 63.200 -0.179 0.000 1.110 207 S HN 1.140 nan 8.310 nan 0.000 0.463 208 A N 1.993 124.759 122.820 -0.090 0.000 2.593 208 A HA 1.051 5.371 4.320 0.000 0.000 0.290 208 A C -0.949 176.546 177.584 -0.148 0.000 1.126 208 A CA -0.222 51.680 52.037 -0.224 0.000 0.695 208 A CB 1.274 20.003 19.000 -0.452 0.000 1.290 208 A HN 1.910 nan 8.150 nan 0.000 0.414 209 A N -0.230 122.471 122.820 -0.198 0.000 2.604 209 A HA 0.859 5.179 4.320 0.000 0.000 0.295 209 A C -0.227 177.389 177.584 0.054 0.000 1.067 209 A CA 0.215 52.229 52.037 -0.039 0.000 0.683 209 A CB 0.874 19.870 19.000 -0.006 0.000 1.281 209 A HN 2.126 nan 8.150 nan 0.000 0.407 210 T N -0.913 113.707 114.554 0.111 0.000 2.919 210 T HA 0.733 5.083 4.350 0.000 0.000 0.282 210 T C 0.831 175.581 174.700 0.083 0.000 1.020 210 T CA -0.094 62.119 62.100 0.189 0.000 0.994 210 T CB 0.935 69.944 68.868 0.235 0.000 1.180 210 T HN 1.962 nan 8.240 nan 0.000 0.566 211 G N 0.330 109.206 108.800 0.126 0.000 2.257 211 G HA2 0.234 4.194 3.960 0.000 0.000 0.235 211 G HA3 0.234 4.194 3.960 0.000 0.000 0.235 211 G C -0.324 174.558 174.900 -0.030 0.000 1.225 211 G CA -0.099 45.034 45.100 0.056 0.000 0.878 211 G HN 0.902 nan 8.290 nan 0.000 0.505 212 D N 2.030 122.340 120.400 -0.151 0.000 2.302 212 D HA 0.316 4.957 4.640 0.000 0.000 0.248 212 D C -1.047 175.078 176.300 -0.290 0.000 1.094 212 D CA -1.763 52.093 54.000 -0.239 0.000 0.897 212 D CB 1.484 42.164 40.800 -0.200 0.000 1.200 212 D HN 0.050 nan 8.370 nan 0.000 0.429 213 P HA -0.177 nan 4.420 nan 0.000 0.217 213 P C 1.114 178.335 177.300 -0.131 0.000 1.148 213 P CA 1.252 63.949 63.100 -0.672 0.000 0.828 213 P CB 0.001 31.308 31.700 -0.654 0.000 0.783 214 S N -1.243 114.389 115.700 -0.114 0.000 2.465 214 S HA -0.100 4.371 4.470 0.000 0.000 0.241 214 S C 2.118 176.730 174.600 0.020 0.000 1.000 214 S CA 1.338 59.518 58.200 -0.033 0.000 0.964 214 S CB -1.726 61.447 63.200 -0.045 0.000 0.763 214 S HN 0.247 nan 8.310 nan 0.000 0.512 215 G N 0.940 109.765 108.800 0.042 0.000 2.712 215 G HA2 0.117 4.077 3.960 0.000 0.000 0.212 215 G HA3 0.117 4.077 3.960 0.000 0.000 0.212 215 G C 0.458 175.469 174.900 0.184 0.000 1.142 215 G CA -0.157 44.999 45.100 0.094 0.000 0.789 215 G HN 0.548 nan 8.290 nan 0.000 0.535 216 K N -0.736 119.823 120.400 0.264 0.000 3.035 216 K HA -0.151 4.169 4.320 0.000 0.000 0.262 216 K C -0.599 176.091 176.600 0.150 0.000 1.024 216 K CA 0.715 57.159 56.287 0.261 0.000 0.748 216 K CB -0.845 31.736 32.500 0.136 0.000 1.247 216 K HN 0.318 nan 8.250 nan 0.000 0.482 217 Q N 0.122 120.037 119.800 0.192 0.000 2.337 217 Q HA 0.220 4.560 4.340 0.000 0.000 0.260 217 Q C 0.376 176.273 176.000 -0.171 0.000 0.982 217 Q CA -0.272 55.516 55.803 -0.026 0.000 0.734 217 Q CB 1.467 30.222 28.738 0.029 0.000 1.272 217 Q HN 0.168 nan 8.270 nan 0.000 0.461 218 R N 0.767 120.913 120.500 -0.590 0.000 2.189 218 R HA 0.021 4.361 4.340 0.000 0.000 0.218 218 R C 0.924 176.977 176.300 -0.411 0.000 1.074 218 R CA 0.578 56.152 56.100 -0.877 0.000 0.991 218 R CB 0.425 30.100 30.300 -1.041 0.000 0.883 218 R HN 0.380 nan 8.270 nan 0.000 0.457 219 N N 0.984 119.484 118.700 -0.334 0.000 2.494 219 N HA -0.021 4.719 4.740 0.000 0.000 0.182 219 N C 0.140 175.704 175.510 0.089 0.000 1.076 219 N CA 0.419 53.340 53.050 -0.216 0.000 0.908 219 N CB 0.242 38.558 38.487 -0.285 0.000 0.967 219 N HN 0.094 nan 8.380 nan 0.000 0.449 220 A N 0.770 123.636 122.820 0.077 0.000 3.030 220 A HA 0.272 4.592 4.320 0.000 0.000 0.273 220 A C 0.528 178.266 177.584 0.257 0.000 1.841 220 A CA 0.315 52.481 52.037 0.215 0.000 1.479 220 A CB -0.508 18.660 19.000 0.279 0.000 1.048 220 A HN 0.085 nan 8.150 nan 0.000 0.612 221 T N 0.146 114.858 114.554 0.262 0.000 2.739 221 T HA 0.634 4.985 4.350 0.000 0.000 0.303 221 T C -1.495 173.289 174.700 0.141 0.000 1.389 221 T CA 0.051 62.294 62.100 0.239 0.000 1.001 221 T CB 1.266 70.301 68.868 0.279 0.000 1.436 221 T HN 0.896 nan 8.240 nan 0.000 0.500 222 E N -0.660 119.565 120.200 0.042 0.000 2.421 222 E HA 0.458 4.808 4.350 0.000 0.000 0.278 222 E C -1.349 175.096 176.600 -0.258 0.000 1.141 222 E CA -1.154 55.172 56.400 -0.124 0.000 0.880 222 E CB 0.310 29.925 29.700 -0.141 0.000 1.381 222 E HN 0.707 nan 8.360 nan 0.000 0.436 223 T N -1.549 112.830 114.554 -0.292 0.000 2.918 223 T HA 0.553 4.903 4.350 0.000 0.000 0.283 223 T C -0.454 173.955 174.700 -0.484 0.000 1.001 223 T CA -0.568 61.382 62.100 -0.251 0.000 1.041 223 T CB 0.682 69.487 68.868 -0.105 0.000 1.028 223 T HN 0.582 nan 8.240 nan 0.000 0.511 224 H N -0.008 119.066 119.070 0.007 0.000 2.538 224 H HA 0.335 4.891 4.556 0.000 0.000 0.239 224 H C -1.086 174.203 175.328 -0.065 0.000 1.401 224 H CA -0.801 55.227 56.048 -0.033 0.000 1.499 224 H CB 0.297 30.032 29.762 -0.045 0.000 1.624 224 H HN 0.572 nan 8.280 nan 0.000 0.524 225 D N 2.343 122.771 120.400 0.047 0.000 2.177 225 D HA 0.228 4.868 4.640 0.000 0.000 0.247 225 D C 0.212 176.510 176.300 -0.004 0.000 1.063 225 D CA -0.414 53.587 54.000 0.002 0.000 0.867 225 D CB 2.279 43.097 40.800 0.031 0.000 1.168 225 D HN 0.294 nan 8.370 nan 0.000 0.445 226 I N 2.789 123.276 120.570 -0.138 0.000 2.339 226 I HA 0.061 4.231 4.170 0.000 0.000 0.290 226 I C 1.035 177.219 176.117 0.111 0.000 0.994 226 I CA -0.522 60.684 61.300 -0.156 0.000 1.191 226 I CB 1.664 39.282 38.000 -0.638 0.000 1.343 226 I HN 0.198 nan 8.210 nan 0.000 0.458 227 L N 3.994 125.359 121.223 0.235 0.000 2.249 227 L HA 0.137 4.477 4.340 0.000 0.000 0.207 227 L C 0.960 178.057 176.870 0.379 0.000 1.090 227 L CA 0.865 55.881 54.840 0.293 0.000 0.802 227 L CB -0.967 41.191 42.059 0.166 0.000 0.947 227 L HN 0.762 nan 8.230 nan 0.000 0.453 228 S N -3.005 112.950 115.700 0.425 0.000 2.588 228 S HA 0.559 5.029 4.470 0.000 0.000 0.269 228 S C -2.036 172.949 174.600 0.642 0.000 1.157 228 S CA -0.751 57.654 58.200 0.342 0.000 0.824 228 S CB 2.429 65.747 63.200 0.198 0.000 1.126 228 S HN 0.122 nan 8.310 nan 0.000 0.464 229 W N 1.993 123.538 121.300 0.410 0.000 3.775 229 W HA 0.618 5.278 4.660 0.000 0.000 0.315 229 W C -1.425 175.402 176.519 0.514 0.000 1.169 229 W CA -0.278 57.434 57.345 0.610 0.000 1.266 229 W CB 1.264 31.263 29.460 0.898 0.000 1.269 229 W HN 1.227 nan 8.180 nan 0.000 0.471 230 S N 4.807 120.693 115.700 0.310 0.000 2.536 230 S HA 0.896 5.366 4.470 0.000 0.000 0.298 230 S C -1.508 172.923 174.600 -0.281 0.000 1.083 230 S CA -0.570 57.565 58.200 -0.108 0.000 0.995 230 S CB 2.642 65.811 63.200 -0.051 0.000 1.058 230 S HN 0.631 nan 8.310 nan 0.000 0.488 231 F N 0.906 120.314 119.950 -0.903 0.000 2.601 231 F HA 0.748 5.275 4.527 0.000 0.000 0.309 231 F C -0.825 174.554 175.800 -0.702 0.000 1.089 231 F CA -0.128 57.325 58.000 -0.911 0.000 0.940 231 F CB 2.173 40.143 39.000 -1.717 0.000 1.273 231 F HN 0.824 nan 8.300 nan 0.000 0.450 232 S N 3.625 118.560 115.700 -1.275 0.000 2.592 232 S HA 0.861 5.331 4.470 0.000 0.000 0.275 232 S C -1.697 172.478 174.600 -0.708 0.000 1.169 232 S CA -0.036 57.709 58.200 -0.759 0.000 0.958 232 S CB 0.941 63.902 63.200 -0.399 0.000 1.095 232 S HN 1.268 nan 8.310 nan 0.000 0.471 233 A N 2.930 125.527 122.820 -0.373 0.000 2.435 233 A HA 0.904 5.224 4.320 0.000 0.000 0.304 233 A C -0.819 176.775 177.584 0.017 0.000 1.064 233 A CA -0.704 51.285 52.037 -0.079 0.000 0.727 233 A CB 1.927 20.985 19.000 0.097 0.000 1.284 233 A HN 0.819 nan 8.150 nan 0.000 0.415 234 S N 0.864 116.607 115.700 0.072 0.000 2.707 234 S HA 0.533 5.003 4.470 0.000 0.000 0.303 234 S C -1.227 173.435 174.600 0.103 0.000 1.132 234 S CA -0.339 57.900 58.200 0.064 0.000 1.046 234 S CB 1.236 64.456 63.200 0.034 0.000 1.004 234 S HN 0.866 nan 8.310 nan 0.000 0.483 235 L N 5.533 126.814 121.223 0.098 0.000 2.337 235 L HA 0.484 4.824 4.340 0.000 0.000 0.269 235 L C -2.459 174.461 176.870 0.083 0.000 1.018 235 L CA -2.044 52.864 54.840 0.112 0.000 0.876 235 L CB 0.611 42.743 42.059 0.122 0.000 1.236 235 L HN 0.307 nan 8.230 nan 0.000 0.436 236 P HA 0.246 nan 4.420 nan 0.000 0.253 236 P C 0.355 177.689 177.300 0.057 0.000 1.170 236 P CA 0.943 64.077 63.100 0.057 0.000 0.806 236 P CB -0.082 31.650 31.700 0.054 0.000 0.775 237 G N 0.000 108.828 108.800 0.046 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 45.125 45.100 0.042 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925