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 2zmk_1_B 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 0.000 176.631 176.600 0.052 0.000 0.988 1 K CA 0.000 56.313 56.287 0.043 0.000 0.838 1 K CB 0.000 32.527 32.500 0.045 0.000 1.064 2 T N -0.197 114.385 114.554 0.048 0.000 3.109 2 T HA 0.580 4.930 4.350 0.000 0.000 0.311 2 T C -0.408 174.326 174.700 0.057 0.000 1.011 2 T CA -0.651 61.479 62.100 0.050 0.000 1.026 2 T CB 0.676 69.559 68.868 0.025 0.000 1.047 2 T HN 1.186 nan 8.240 nan 0.000 0.448 3 I N 2.622 123.246 120.570 0.089 0.000 2.764 3 I HA 0.767 4.937 4.170 0.000 0.000 0.294 3 I C -0.364 175.799 176.117 0.076 0.000 1.045 3 I CA 0.243 61.614 61.300 0.119 0.000 1.340 3 I CB 1.569 39.685 38.000 0.193 0.000 1.436 3 I HN 1.022 nan 8.210 nan 0.000 0.567 4 S N 6.727 122.471 115.700 0.074 0.000 2.583 4 S HA 0.610 5.080 4.470 0.000 0.000 0.294 4 S C -1.259 173.331 174.600 -0.017 0.000 1.121 4 S CA -0.635 57.532 58.200 -0.055 0.000 0.910 4 S CB 0.549 63.701 63.200 -0.081 0.000 1.102 4 S HN 0.636 nan 8.310 nan 0.000 0.451 5 F N 1.853 121.680 119.950 -0.205 0.000 2.645 5 F HA 0.879 5.406 4.527 0.000 0.000 0.310 5 F C -0.975 174.604 175.800 -0.369 0.000 1.102 5 F CA -0.887 56.912 58.000 -0.336 0.000 0.952 5 F CB 1.231 39.920 39.000 -0.518 0.000 1.326 5 F HN 0.637 nan 8.300 nan 0.000 0.456 6 N N 0.633 119.216 118.700 -0.195 0.000 2.287 6 N HA 0.613 5.353 4.740 0.000 0.000 0.289 6 N C -2.383 172.916 175.510 -0.351 0.000 1.066 6 N CA -0.509 52.418 53.050 -0.205 0.000 0.841 6 N CB 1.632 40.033 38.487 -0.144 0.000 1.599 6 N HN 0.619 nan 8.380 nan 0.000 0.476 7 F N 2.239 122.189 119.950 0.001 0.000 2.532 7 F HA 0.413 4.940 4.527 0.000 0.000 0.365 7 F C 0.993 176.653 175.800 -0.232 0.000 1.112 7 F CA -0.675 57.233 58.000 -0.154 0.000 1.082 7 F CB 1.136 39.992 39.000 -0.239 0.000 1.319 7 F HN 0.589 nan 8.300 nan 0.000 0.457 8 N N 1.422 120.091 118.700 -0.051 0.000 2.457 8 N HA -0.043 4.697 4.740 0.000 0.000 0.180 8 N C 0.290 175.729 175.510 -0.119 0.000 1.050 8 N CA 0.495 53.515 53.050 -0.050 0.000 0.906 8 N CB 0.376 38.852 38.487 -0.018 0.000 0.968 8 N HN 0.586 nan 8.380 nan 0.000 0.445 9 Q N -0.957 118.686 119.800 -0.261 0.000 2.738 9 Q HA 0.330 4.670 4.340 0.000 0.000 0.301 9 Q C -1.907 173.717 176.000 -0.627 0.000 0.901 9 Q CA -0.659 54.944 55.803 -0.333 0.000 0.756 9 Q CB 1.036 29.695 28.738 -0.131 0.000 1.463 9 Q HN -0.066 nan 8.270 nan 0.000 0.432 10 F N 1.552 121.424 119.950 -0.129 0.000 2.477 10 F HA 0.442 4.969 4.527 0.000 0.000 0.335 10 F C -0.341 175.364 175.800 -0.159 0.000 1.130 10 F CA -0.570 57.332 58.000 -0.163 0.000 0.948 10 F CB 1.341 40.293 39.000 -0.080 0.000 1.154 10 F HN 0.359 nan 8.300 nan 0.000 0.439 11 H N 2.192 121.428 119.070 0.276 0.000 2.489 11 H HA 0.237 4.793 4.556 0.000 0.000 0.322 11 H C -0.121 175.297 175.328 0.149 0.000 1.091 11 H CA -0.737 55.417 56.048 0.177 0.000 1.291 11 H CB 1.215 31.065 29.762 0.146 0.000 1.436 11 H HN 0.586 nan 8.280 nan 0.000 0.480 12 Q N 0.927 120.862 119.800 0.224 0.000 2.354 12 Q HA 0.055 4.395 4.340 0.000 0.000 0.310 12 Q C 0.728 176.806 176.000 0.129 0.000 1.104 12 Q CA 1.440 57.325 55.803 0.137 0.000 0.968 12 Q CB 0.059 28.858 28.738 0.100 0.000 1.251 12 Q HN 0.998 nan 8.270 nan 0.000 0.411 13 N N 1.316 120.068 118.700 0.086 0.000 2.708 13 N HA -0.206 4.534 4.740 0.000 0.000 0.255 13 N C -0.644 174.928 175.510 0.104 0.000 1.046 13 N CA 0.869 53.962 53.050 0.073 0.000 0.715 13 N CB -1.773 nan 38.487 nan 0.000 0.895 13 N HN 0.560 nan 8.380 nan 0.000 0.545 14 E N 0.133 120.399 120.200 0.111 0.000 2.166 14 E HA 0.275 4.625 4.350 0.000 0.000 0.279 14 E C 1.106 177.771 176.600 0.108 0.000 1.095 14 E CA -0.128 56.366 56.400 0.157 0.000 0.888 14 E CB 0.386 30.183 29.700 0.162 0.000 1.041 14 E HN 0.579 nan 8.360 nan 0.000 0.414 15 E N 2.925 123.195 120.200 0.116 0.000 2.118 15 E HA -0.228 4.122 4.350 0.000 0.000 0.195 15 E C 0.586 177.201 176.600 0.025 0.000 0.992 15 E CA 0.990 57.425 56.400 0.059 0.000 0.804 15 E CB 0.282 30.014 29.700 0.054 0.000 0.741 15 E HN 0.609 nan 8.360 nan 0.000 0.458 16 Q N -0.189 119.664 119.800 0.088 0.000 2.282 16 Q HA 0.191 4.531 4.340 0.000 0.000 0.205 16 Q C -0.406 175.564 176.000 -0.050 0.000 0.915 16 Q CA 0.061 55.864 55.803 -0.001 0.000 0.949 16 Q CB 0.418 29.248 28.738 0.152 0.000 1.035 16 Q HN 0.115 nan 8.270 nan 0.000 0.484 17 L N 0.262 121.471 121.223 -0.024 0.000 2.401 17 L HA 0.483 4.823 4.340 0.000 0.000 0.266 17 L C -0.505 176.325 176.870 -0.066 0.000 0.991 17 L CA -0.980 53.827 54.840 -0.054 0.000 0.818 17 L CB 1.891 43.908 42.059 -0.070 0.000 1.321 17 L HN -0.183 nan 8.230 nan 0.000 0.413 18 K N 3.402 123.759 120.400 -0.071 0.000 2.281 18 K HA 0.491 4.811 4.320 0.000 0.000 0.272 18 K C -1.052 175.517 176.600 -0.052 0.000 1.048 18 K CA -0.746 55.503 56.287 -0.063 0.000 0.898 18 K CB 1.477 33.935 32.500 -0.070 0.000 1.128 18 K HN 0.274 nan 8.250 nan 0.000 0.460 19 L N 2.700 123.892 121.223 -0.052 0.000 2.325 19 L HA 0.356 4.696 4.340 0.000 0.000 0.279 19 L C 0.281 177.129 176.870 -0.037 0.000 1.054 19 L CA -0.068 54.740 54.840 -0.052 0.000 0.804 19 L CB 1.267 43.289 42.059 -0.062 0.000 1.200 19 L HN 0.419 nan 8.230 nan 0.000 0.436 20 Q N 2.949 122.732 119.800 -0.029 0.000 2.397 20 Q HA 0.636 4.976 4.340 0.000 0.000 0.275 20 Q C -0.387 175.600 176.000 -0.022 0.000 1.090 20 Q CA -0.978 54.811 55.803 -0.023 0.000 0.809 20 Q CB 2.572 31.300 28.738 -0.016 0.000 1.362 20 Q HN 0.420 nan 8.270 nan 0.000 0.431 21 R N 0.631 121.119 120.500 -0.021 0.000 3.910 21 R HA -0.222 4.118 4.340 0.000 0.000 0.415 21 R C 0.267 176.558 176.300 -0.016 0.000 0.241 21 R CA 1.700 57.789 56.100 -0.019 0.000 1.327 21 R CB -1.523 28.765 30.300 -0.022 0.000 1.012 21 R HN 0.847 nan 8.270 nan 0.000 0.557 22 D N 1.584 121.977 120.400 -0.011 0.000 2.378 22 D HA 0.172 4.812 4.640 0.000 0.000 0.227 22 D C 0.400 176.695 176.300 -0.008 0.000 1.012 22 D CA 1.057 55.056 54.000 -0.003 0.000 0.905 22 D CB -0.211 40.596 40.800 0.010 0.000 0.895 22 D HN 0.560 nan 8.370 nan 0.000 0.532 23 A N 1.550 124.357 122.820 -0.022 0.000 2.488 23 A HA 0.399 4.719 4.320 0.000 0.000 0.249 23 A C 0.727 178.282 177.584 -0.049 0.000 1.083 23 A CA -0.058 51.953 52.037 -0.042 0.000 0.768 23 A CB 0.181 19.147 19.000 -0.056 0.000 1.017 23 A HN 0.189 nan 8.150 nan 0.000 0.496 24 R N 1.571 122.036 120.500 -0.058 0.000 2.752 24 R HA 0.694 5.034 4.340 0.000 0.000 0.271 24 R C -1.727 174.532 176.300 -0.069 0.000 1.026 24 R CA -0.891 55.178 56.100 -0.051 0.000 0.901 24 R CB 1.142 31.431 30.300 -0.019 0.000 1.243 24 R HN 0.439 nan 8.270 nan 0.000 0.463 25 I N 2.019 122.563 120.570 -0.044 0.000 2.362 25 I HA 0.189 4.359 4.170 0.000 0.000 0.289 25 I C 0.779 176.909 176.117 0.022 0.000 0.994 25 I CA -0.683 60.603 61.300 -0.024 0.000 1.158 25 I CB 2.015 40.018 38.000 0.004 0.000 1.315 25 I HN 0.841 nan 8.210 nan 0.000 0.451 26 S N 3.637 119.357 115.700 0.033 0.000 2.633 26 S HA 0.198 4.668 4.470 0.000 0.000 0.257 26 S C 1.105 175.743 174.600 0.063 0.000 1.265 26 S CA -0.398 57.828 58.200 0.044 0.000 0.980 26 S CB 1.167 64.392 63.200 0.042 0.000 1.017 26 S HN 0.590 nan 8.310 nan 0.000 0.577 27 S N 1.329 117.064 115.700 0.057 0.000 2.387 27 S HA -0.033 4.437 4.470 0.000 0.000 0.226 27 S C 1.575 176.220 174.600 0.075 0.000 1.026 27 S CA 0.634 58.873 58.200 0.064 0.000 0.972 27 S CB -0.666 62.564 63.200 0.049 0.000 0.814 27 S HN 0.720 nan 8.310 nan 0.000 0.477 28 N N 1.468 120.209 118.700 0.069 0.000 2.609 28 N HA 0.009 4.749 4.740 0.000 0.000 0.190 28 N C 0.095 175.662 175.510 0.096 0.000 1.157 28 N CA 0.724 53.818 53.050 0.073 0.000 0.918 28 N CB -0.115 38.409 38.487 0.061 0.000 0.978 28 N HN 0.293 nan 8.380 nan 0.000 0.448 29 S N -1.701 114.068 115.700 0.115 0.000 3.244 29 S HA -0.135 4.335 4.470 0.000 0.000 0.279 29 S C 0.256 174.981 174.600 0.209 0.000 1.293 29 S CA 0.677 58.971 58.200 0.156 0.000 0.990 29 S CB -2.242 61.044 63.200 0.143 0.000 1.202 29 S HN 0.383 nan 8.310 nan 0.000 0.666 30 V N -0.317 119.692 119.914 0.159 0.000 2.644 30 V HA 0.815 4.935 4.120 0.000 0.000 0.295 30 V C 0.325 176.465 176.094 0.077 0.000 1.053 30 V CA -1.032 61.372 62.300 0.173 0.000 0.987 30 V CB 1.606 33.491 31.823 0.104 0.000 1.006 30 V HN 0.337 nan 8.190 nan 0.000 0.472 31 L N 4.600 125.811 121.223 -0.021 0.000 2.295 31 L HA 0.471 4.812 4.340 0.000 0.000 0.288 31 L C 0.280 177.050 176.870 -0.165 0.000 1.079 31 L CA 0.333 54.995 54.840 -0.297 0.000 0.830 31 L CB -0.045 41.536 42.059 -0.797 0.000 1.200 31 L HN 0.847 nan 8.230 nan 0.000 0.438 32 E N 5.938 126.077 120.200 -0.101 0.000 2.014 32 E HA 0.120 4.470 4.350 0.000 0.000 0.275 32 E C 0.833 177.406 176.600 -0.045 0.000 0.997 32 E CA -0.191 56.183 56.400 -0.043 0.000 0.804 32 E CB 0.949 30.643 29.700 -0.009 0.000 1.090 32 E HN 0.730 nan 8.360 nan 0.000 0.401 33 L N 1.736 122.937 121.223 -0.036 0.000 2.046 33 L HA -0.102 4.238 4.340 0.000 0.000 0.208 33 L C 1.464 178.347 176.870 0.022 0.000 1.077 33 L CA 1.170 55.995 54.840 -0.025 0.000 0.747 33 L CB -0.491 41.553 42.059 -0.025 0.000 0.896 33 L HN 0.483 nan 8.230 nan 0.000 0.432 34 T N -3.209 111.397 114.554 0.088 0.000 2.940 34 T HA 0.571 4.921 4.350 0.000 0.000 0.288 34 T C -0.090 174.661 174.700 0.086 0.000 1.033 34 T CA -0.850 61.316 62.100 0.109 0.000 1.033 34 T CB 1.581 70.585 68.868 0.226 0.000 1.079 34 T HN 0.072 nan 8.240 nan 0.000 0.496 35 K N 0.458 120.905 120.400 0.079 0.000 2.472 35 K HA 0.533 4.853 4.320 0.000 0.000 0.280 35 K C -0.120 176.526 176.600 0.076 0.000 1.028 35 K CA -0.252 56.077 56.287 0.070 0.000 1.045 35 K CB -0.174 32.369 32.500 0.073 0.000 0.902 35 K HN 1.227 nan 8.250 nan 0.000 0.478 36 V N 3.166 123.113 119.914 0.056 0.000 2.577 36 V HA 0.721 4.841 4.120 0.000 0.000 0.303 36 V C -0.732 175.389 176.094 0.045 0.000 1.042 36 V CA -0.217 62.112 62.300 0.050 0.000 0.872 36 V CB 1.782 33.622 31.823 0.030 0.000 0.998 36 V HN 1.174 nan 8.190 nan 0.000 0.423 37 V N 3.007 122.951 119.914 0.050 0.000 2.531 37 V HA 0.801 4.921 4.120 0.000 0.000 0.301 37 V C 0.371 176.488 176.094 0.038 0.000 1.034 37 V CA 0.057 62.383 62.300 0.043 0.000 0.865 37 V CB 0.730 32.581 31.823 0.048 0.000 0.995 37 V HN 2.273 nan 8.190 nan 0.000 0.424 38 N N 1.925 120.643 118.700 0.030 0.000 2.721 38 N HA 0.050 4.790 4.740 0.000 0.000 0.249 38 N C 2.014 177.538 175.510 0.023 0.000 1.072 38 N CA 1.692 54.757 53.050 0.025 0.000 0.710 38 N CB -1.595 36.908 38.487 0.026 0.000 0.993 38 N HN 2.950 nan 8.380 nan 0.000 0.547 39 G N -3.671 105.141 108.800 0.020 0.000 2.143 39 G HA2 0.125 4.085 3.960 0.000 0.000 0.249 39 G HA3 0.125 4.085 3.960 0.000 0.000 0.249 39 G C 0.168 175.070 174.900 0.003 0.000 0.981 39 G CA 0.813 45.919 45.100 0.009 0.000 0.665 39 G HN 1.835 nan 8.290 nan 0.000 0.528 40 V N 2.377 122.307 119.914 0.026 0.000 2.487 40 V HA 0.558 4.678 4.120 0.000 0.000 0.298 40 V C -1.847 174.287 176.094 0.067 0.000 1.028 40 V CA -1.662 60.664 62.300 0.044 0.000 0.860 40 V CB 2.402 34.289 31.823 0.107 0.000 0.991 40 V HN 0.179 nan 8.190 nan 0.000 0.427 41 P HA 0.162 nan 4.420 nan 0.000 0.276 41 P C -0.356 177.048 177.300 0.173 0.000 1.230 41 P CA 0.201 63.351 63.100 0.084 0.000 0.776 41 P CB 1.315 33.029 31.700 0.023 0.000 0.888 42 T N 3.184 117.842 114.554 0.173 0.000 2.944 42 T HA 0.536 4.886 4.350 0.000 0.000 0.284 42 T C -0.192 174.700 174.700 0.320 0.000 1.010 42 T CA -0.708 61.529 62.100 0.228 0.000 1.025 42 T CB 0.258 69.251 68.868 0.208 0.000 1.079 42 T HN 0.419 nan 8.240 nan 0.000 0.516 43 W N 3.062 124.391 121.300 0.049 0.000 1.998 43 W HA 0.393 5.053 4.660 0.000 0.000 0.441 43 W C 0.384 176.914 176.519 0.018 0.000 1.859 43 W CA -1.359 56.004 57.345 0.031 0.000 2.071 43 W CB -1.571 27.890 29.460 0.001 0.000 1.474 43 W HN 0.818 nan 8.180 nan 0.000 0.734 44 N N 0.060 118.600 118.700 -0.266 0.000 2.716 44 N HA -0.248 4.492 4.740 0.000 0.000 0.250 44 N C -1.231 174.190 175.510 -0.149 0.000 1.033 44 N CA 1.268 54.064 53.050 -0.423 0.000 0.727 44 N CB -1.208 36.803 38.487 -0.794 0.000 0.950 44 N HN 0.712 nan 8.380 nan 0.000 0.541 45 S N -0.582 115.097 115.700 -0.035 0.000 2.513 45 S HA 0.817 5.287 4.470 0.000 0.000 0.299 45 S C -0.748 173.853 174.600 0.001 0.000 1.087 45 S CA -0.007 58.197 58.200 0.008 0.000 1.012 45 S CB 1.546 64.789 63.200 0.072 0.000 1.044 45 S HN 0.255 nan 8.310 nan 0.000 0.485 46 T N 2.468 117.016 114.554 -0.009 0.000 2.993 46 T HA 0.753 5.103 4.350 0.000 0.000 0.312 46 T C -0.420 174.270 174.700 -0.017 0.000 1.115 46 T CA -0.679 61.410 62.100 -0.018 0.000 1.027 46 T CB 1.604 70.453 68.868 -0.033 0.000 1.116 46 T HN 0.946 nan 8.240 nan 0.000 0.464 47 G N 1.750 110.538 108.800 -0.021 0.000 2.720 47 G HA2 0.733 4.694 3.960 0.000 0.000 0.295 47 G HA3 0.733 4.694 3.960 0.000 0.000 0.295 47 G C -1.759 173.128 174.900 -0.021 0.000 1.437 47 G CA -0.906 44.181 45.100 -0.021 0.000 0.886 47 G HN 0.648 nan 8.290 nan 0.000 0.509 48 R N -0.652 119.842 120.500 -0.010 0.000 2.836 48 R HA 0.845 5.185 4.340 0.000 0.000 0.269 48 R C -0.966 175.344 176.300 0.016 0.000 1.010 48 R CA -0.888 55.230 56.100 0.030 0.000 0.930 48 R CB 2.642 32.978 30.300 0.059 0.000 1.218 48 R HN 0.894 nan 8.270 nan 0.000 0.473 49 A N 2.246 125.091 122.820 0.042 0.000 2.414 49 A HA 0.549 4.869 4.320 0.000 0.000 0.286 49 A C -1.458 176.130 177.584 0.006 0.000 1.073 49 A CA -0.658 51.375 52.037 -0.007 0.000 0.727 49 A CB 0.973 19.932 19.000 -0.070 0.000 1.215 49 A HN 0.314 nan 8.150 nan 0.000 0.430 50 L N 1.754 122.974 121.223 -0.005 0.000 2.342 50 L HA 0.421 4.761 4.340 0.000 0.000 0.271 50 L C -0.210 176.699 176.870 0.066 0.000 1.008 50 L CA -0.676 54.149 54.840 -0.025 0.000 0.818 50 L CB 1.107 43.116 42.059 -0.083 0.000 1.296 50 L HN 0.791 nan 8.230 nan 0.000 0.427 51 Y N 1.404 121.699 120.300 -0.008 0.000 2.526 51 Y HA 0.189 4.739 4.550 0.000 0.000 0.330 51 Y C 1.302 177.115 175.900 -0.145 0.000 1.156 51 Y CA 0.308 58.330 58.100 -0.130 0.000 1.419 51 Y CB 1.272 39.513 38.460 -0.365 0.000 1.250 51 Y HN 0.785 nan 8.280 nan 0.000 0.540 52 A N 5.718 128.178 122.820 -0.600 0.000 1.917 52 A HA -0.170 4.150 4.320 0.000 0.000 0.219 52 A C 1.220 178.542 177.584 -0.436 0.000 1.182 52 A CA 1.430 53.196 52.037 -0.451 0.000 0.633 52 A CB -0.414 18.352 19.000 -0.391 0.000 0.819 52 A HN 0.691 nan 8.150 nan 0.000 0.448 53 K N 0.477 120.469 120.400 -0.680 0.000 2.118 53 K HA 0.340 4.660 4.320 0.000 0.000 0.267 53 K C -2.748 173.811 176.600 -0.068 0.000 0.991 53 K CA -2.355 53.757 56.287 -0.293 0.000 0.916 53 K CB 1.036 33.410 32.500 -0.210 0.000 1.041 53 K HN 0.110 nan 8.250 nan 0.000 0.455 54 P HA 0.052 nan 4.420 nan 0.000 0.278 54 P C -0.801 176.531 177.300 0.053 0.000 1.238 54 P CA -0.480 62.617 63.100 -0.004 0.000 0.794 54 P CB 1.145 32.825 31.700 -0.034 0.000 0.955 55 V N -0.237 119.704 119.914 0.045 0.000 2.715 55 V HA 0.467 4.587 4.120 0.000 0.000 0.310 55 V C -0.262 175.868 176.094 0.060 0.000 1.054 55 V CA -0.990 61.360 62.300 0.082 0.000 0.928 55 V CB 1.615 33.493 31.823 0.092 0.000 1.007 55 V HN 0.518 nan 8.190 nan 0.000 0.437 56 Q N 1.931 121.777 119.800 0.077 0.000 2.360 56 Q HA 0.429 4.769 4.340 0.000 0.000 0.254 56 Q C 0.622 176.697 176.000 0.125 0.000 0.975 56 Q CA -0.324 55.510 55.803 0.051 0.000 0.912 56 Q CB 1.814 30.564 28.738 0.021 0.000 1.212 56 Q HN 1.016 nan 8.270 nan 0.000 0.452 57 V N 2.808 122.821 119.914 0.165 0.000 2.878 57 V HA 0.224 4.344 4.120 0.000 0.000 0.250 57 V C 0.304 176.650 176.094 0.419 0.000 1.075 57 V CA 0.162 62.642 62.300 0.300 0.000 1.096 57 V CB -0.551 31.471 31.823 0.331 0.000 0.724 57 V HN 0.698 nan 8.190 nan 0.000 0.467 58 W N -0.317 121.043 121.300 0.100 0.000 3.137 58 W HA 0.698 5.358 4.660 0.000 0.000 0.324 58 W C -2.338 174.223 176.519 0.070 0.000 1.253 58 W CA -1.357 56.043 57.345 0.092 0.000 1.183 58 W CB 1.364 30.880 29.460 0.094 0.000 1.424 58 W HN 0.072 nan 8.180 nan 0.000 0.566 59 D N 0.822 121.333 120.400 0.185 0.000 2.408 59 D HA 0.339 4.979 4.640 0.000 0.000 0.243 59 D C 1.146 177.504 176.300 0.096 0.000 1.075 59 D CA -0.233 53.761 54.000 -0.011 0.000 0.832 59 D CB 2.185 43.012 40.800 0.045 0.000 1.162 59 D HN 0.351 nan 8.370 nan 0.000 0.515 60 S N 1.535 117.166 115.700 -0.115 0.000 2.481 60 S HA -0.125 4.345 4.470 0.000 0.000 0.231 60 S C 1.553 176.213 174.600 0.101 0.000 0.996 60 S CA 0.818 59.063 58.200 0.076 0.000 0.942 60 S CB -0.185 62.974 63.200 -0.068 0.000 0.768 60 S HN 0.501 nan 8.310 nan 0.000 0.520 61 T N 2.644 117.226 114.554 0.047 0.000 2.770 61 T HA -0.053 4.297 4.350 0.000 0.000 0.263 61 T C 2.221 176.964 174.700 0.072 0.000 1.039 61 T CA 1.935 64.063 62.100 0.048 0.000 1.142 61 T CB -0.714 68.168 68.868 0.023 0.000 0.868 61 T HN 0.843 nan 8.240 nan 0.000 0.435 62 T N -1.663 112.944 114.554 0.088 0.000 3.051 62 T HA 0.404 4.754 4.350 0.000 0.000 0.255 62 T C 1.916 176.689 174.700 0.122 0.000 1.085 62 T CA 0.926 63.081 62.100 0.092 0.000 1.109 62 T CB -0.020 68.898 68.868 0.083 0.000 0.921 62 T HN 0.523 nan 8.240 nan 0.000 0.488 63 G N 1.687 110.600 108.800 0.188 0.000 2.176 63 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 63 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 63 G C -0.087 174.939 174.900 0.210 0.000 0.979 63 G CA -0.037 45.195 45.100 0.220 0.000 0.641 63 G HN 0.683 nan 8.290 nan 0.000 0.530 64 N N -0.166 118.653 118.700 0.198 0.000 2.518 64 N HA 0.424 5.164 4.740 0.000 0.000 0.266 64 N C -0.157 175.509 175.510 0.260 0.000 1.196 64 N CA 0.293 53.450 53.050 0.179 0.000 0.947 64 N CB 2.238 40.809 38.487 0.139 0.000 1.098 64 N HN 0.281 nan 8.380 nan 0.000 0.450 65 V N 1.484 121.533 119.914 0.225 0.000 2.667 65 V HA 0.723 4.843 4.120 0.000 0.000 0.308 65 V C -0.348 175.910 176.094 0.274 0.000 1.048 65 V CA -0.547 61.929 62.300 0.292 0.000 0.928 65 V CB 1.393 33.354 31.823 0.230 0.000 1.004 65 V HN 0.746 nan 8.190 nan 0.000 0.444 66 A N 4.417 127.435 122.820 0.330 0.000 2.322 66 A HA 0.752 5.072 4.320 0.000 0.000 0.269 66 A C 0.270 178.081 177.584 0.379 0.000 1.094 66 A CA -0.222 51.999 52.037 0.307 0.000 0.807 66 A CB 0.621 19.807 19.000 0.310 0.000 1.047 66 A HN 0.986 nan 8.150 nan 0.000 0.487 67 S N -0.001 115.852 115.700 0.255 0.000 2.565 67 S HA 0.797 5.267 4.470 0.000 0.000 0.290 67 S C -0.728 174.006 174.600 0.223 0.000 1.150 67 S CA -0.253 58.053 58.200 0.176 0.000 1.058 67 S CB 0.759 63.970 63.200 0.019 0.000 1.032 67 S HN 0.870 nan 8.310 nan 0.000 0.510 68 F N -0.184 119.814 119.950 0.079 0.000 2.686 68 F HA 0.808 5.335 4.527 0.000 0.000 0.311 68 F C -1.005 174.693 175.800 -0.169 0.000 1.128 68 F CA -1.001 56.922 58.000 -0.127 0.000 0.946 68 F CB 1.335 40.236 39.000 -0.165 0.000 1.336 68 F HN 0.536 nan 8.300 nan 0.000 0.457 69 E N 0.793 120.969 120.200 -0.040 0.000 2.308 69 E HA 0.512 4.862 4.350 0.000 0.000 0.275 69 E C -1.969 174.562 176.600 -0.114 0.000 0.890 69 E CA -0.625 55.721 56.400 -0.090 0.000 0.754 69 E CB 2.401 32.013 29.700 -0.147 0.000 1.207 69 E HN 0.946 nan 8.360 nan 0.000 0.426 70 T N 3.221 117.802 114.554 0.044 0.000 2.912 70 T HA 0.600 4.950 4.350 0.000 0.000 0.299 70 T C -1.387 173.431 174.700 0.196 0.000 1.052 70 T CA -0.565 61.634 62.100 0.164 0.000 0.996 70 T CB 0.947 70.065 68.868 0.417 0.000 1.070 70 T HN 0.471 nan 8.240 nan 0.000 0.465 71 R N 2.662 123.341 120.500 0.298 0.000 2.686 71 R HA 0.793 5.134 4.340 0.000 0.000 0.283 71 R C -1.263 175.340 176.300 0.504 0.000 0.978 71 R CA -0.744 55.481 56.100 0.210 0.000 0.897 71 R CB 1.702 32.044 30.300 0.070 0.000 1.192 71 R HN 0.646 nan 8.270 nan 0.000 0.457 72 F N -2.008 118.083 119.950 0.235 0.000 2.713 72 F HA 0.681 5.208 4.527 0.000 0.000 0.311 72 F C -1.171 174.680 175.800 0.084 0.000 1.141 72 F CA -1.002 57.158 58.000 0.266 0.000 0.939 72 F CB 1.730 40.950 39.000 0.367 0.000 1.325 72 F HN 0.213 nan 8.300 nan 0.000 0.453 73 S N 1.308 117.171 115.700 0.272 0.000 2.500 73 S HA 0.829 5.299 4.470 0.000 0.000 0.301 73 S C -1.317 173.382 174.600 0.166 0.000 1.092 73 S CA -0.598 57.617 58.200 0.024 0.000 1.030 73 S CB 1.560 64.753 63.200 -0.011 0.000 1.031 73 S HN 0.747 nan 8.310 nan 0.000 0.483 74 F N -0.288 119.667 119.950 0.009 0.000 2.650 74 F HA 0.915 5.442 4.527 0.000 0.000 0.320 74 F C -0.493 175.312 175.800 0.009 0.000 1.091 74 F CA -1.113 56.891 58.000 0.006 0.000 0.962 74 F CB 1.282 40.281 39.000 -0.002 0.000 1.363 74 F HN 0.450 nan 8.300 nan 0.000 0.482 75 S N 0.987 116.951 115.700 0.440 0.000 2.548 75 S HA 0.779 5.249 4.470 0.000 0.000 0.276 75 S C -1.609 173.190 174.600 0.331 0.000 1.129 75 S CA -0.569 57.816 58.200 0.308 0.000 0.931 75 S CB 0.979 64.260 63.200 0.134 0.000 1.068 75 S HN 0.684 nan 8.310 nan 0.000 0.480 76 I N 4.215 124.970 120.570 0.308 0.000 2.439 76 I HA 0.473 4.643 4.170 0.000 0.000 0.283 76 I C -0.015 176.144 176.117 0.071 0.000 1.023 76 I CA -0.565 60.825 61.300 0.150 0.000 1.100 76 I CB 1.593 39.728 38.000 0.226 0.000 1.238 76 I HN 0.441 nan 8.210 nan 0.000 0.445 77 R N 5.874 126.362 120.500 -0.020 0.000 2.338 77 R HA 0.434 4.774 4.340 0.000 0.000 0.317 77 R C -0.880 175.361 176.300 -0.098 0.000 0.968 77 R CA -0.507 55.563 56.100 -0.049 0.000 0.849 77 R CB 1.349 31.615 30.300 -0.058 0.000 1.128 77 R HN 0.601 nan 8.270 nan 0.000 0.448 78 Q N 5.165 124.911 119.800 -0.091 0.000 2.560 78 Q HA 0.222 4.563 4.340 0.000 0.000 0.238 78 Q C -1.868 174.012 176.000 -0.201 0.000 1.079 78 Q CA -1.786 53.950 55.803 -0.111 0.000 0.866 78 Q CB 1.891 30.612 28.738 -0.028 0.000 1.153 78 Q HN 0.457 nan 8.270 nan 0.000 0.530 79 P HA -0.140 nan 4.420 nan 0.000 0.216 79 P C -0.454 176.514 177.300 -0.554 0.000 1.150 79 P CA 1.154 63.876 63.100 -0.629 0.000 0.837 79 P CB 0.278 31.303 31.700 -1.125 0.000 0.786 80 F N -0.174 119.764 119.950 -0.019 0.000 2.293 80 F HA 0.313 4.840 4.527 0.000 0.000 0.370 80 F C -1.203 174.585 175.800 -0.021 0.000 1.090 80 F CA -2.984 54.998 58.000 -0.030 0.000 1.133 80 F CB 0.025 38.995 39.000 -0.050 0.000 1.360 80 F HN -0.045 nan 8.300 nan 0.000 0.489 81 P HA -0.162 nan 4.420 nan 0.000 0.214 81 P C 0.680 178.024 177.300 0.074 0.000 1.163 81 P CA 1.276 64.419 63.100 0.072 0.000 0.883 81 P CB 0.099 31.825 31.700 0.043 0.000 0.788 82 R N 1.153 121.689 120.500 0.059 0.000 2.457 82 R HA 0.358 4.698 4.340 0.000 0.000 0.284 82 R C -1.620 174.657 176.300 -0.038 0.000 1.024 82 R CA -1.512 54.598 56.100 0.016 0.000 1.025 82 R CB -1.237 29.067 30.300 0.006 0.000 1.063 82 R HN 0.229 nan 8.270 nan 0.000 0.493 83 P HA -0.006 nan 4.420 nan 0.000 0.222 83 P C -0.523 176.764 177.300 -0.021 0.000 1.157 83 P CA 1.064 64.087 63.100 -0.127 0.000 0.816 83 P CB 0.217 31.767 31.700 -0.250 0.000 0.813 84 H N -3.290 115.856 119.070 0.126 0.000 3.163 84 H HA 0.363 4.919 4.556 0.000 0.000 0.298 84 H C -3.394 172.054 175.328 0.201 0.000 1.187 84 H CA -1.982 54.174 56.048 0.180 0.000 1.525 84 H CB 0.007 29.937 29.762 0.280 0.000 2.172 84 H HN -0.171 nan 8.280 nan 0.000 0.397 85 P HA 0.450 nan 4.420 nan 0.000 0.271 85 P C -0.662 176.829 177.300 0.318 0.000 1.233 85 P CA 0.156 63.404 63.100 0.246 0.000 0.789 85 P CB 0.862 32.664 31.700 0.169 0.000 0.951 86 A N 0.939 123.906 122.820 0.244 0.000 2.597 86 A HA 0.446 4.766 4.320 0.000 0.000 0.292 86 A C -0.604 177.132 177.584 0.253 0.000 1.057 86 A CA -0.309 51.853 52.037 0.209 0.000 0.674 86 A CB 0.713 19.674 19.000 -0.065 0.000 1.278 86 A HN 0.428 nan 8.150 nan 0.000 0.416 87 D N -0.577 119.982 120.400 0.265 0.000 2.469 87 D HA 0.454 5.094 4.640 0.000 0.000 0.240 87 D C 0.717 177.264 176.300 0.411 0.000 1.087 87 D CA 1.463 55.604 54.000 0.234 0.000 0.876 87 D CB 0.997 41.819 40.800 0.037 0.000 1.160 87 D HN 1.418 nan 8.370 nan 0.000 0.497 88 G N -0.018 109.021 108.800 0.398 0.000 2.353 88 G HA2 0.301 4.261 3.960 0.000 0.000 0.424 88 G HA3 0.301 4.261 3.960 0.000 0.000 0.424 88 G C -1.906 172.974 174.900 -0.034 0.000 1.320 88 G CA -0.622 44.683 45.100 0.341 0.000 0.995 88 G HN 0.314 nan 8.290 nan 0.000 0.580 89 L N -1.726 119.445 121.223 -0.087 0.000 2.327 89 L HA 1.019 5.359 4.340 0.000 0.000 0.258 89 L C 0.099 176.869 176.870 -0.167 0.000 1.024 89 L CA -1.124 53.604 54.840 -0.187 0.000 0.825 89 L CB 1.907 43.882 42.059 -0.141 0.000 1.386 89 L HN 2.024 nan 8.230 nan 0.000 0.417 90 V N -1.219 118.633 119.914 -0.103 0.000 3.114 90 V HA 0.696 4.816 4.120 0.000 0.000 0.308 90 V C -1.243 174.972 176.094 0.201 0.000 1.168 90 V CA -0.617 61.686 62.300 0.004 0.000 1.015 90 V CB 1.792 33.465 31.823 -0.250 0.000 1.050 90 V HN 1.011 nan 8.190 nan 0.000 0.433 91 F N 5.301 125.332 119.950 0.135 0.000 2.436 91 F HA 0.925 5.452 4.527 0.000 0.000 0.340 91 F C -0.915 174.939 175.800 0.090 0.000 1.113 91 F CA -1.262 56.675 58.000 -0.105 0.000 1.022 91 F CB 1.558 40.544 39.000 -0.023 0.000 1.128 91 F HN 0.794 nan 8.300 nan 0.000 0.466 92 F N 5.017 124.311 119.950 -1.093 0.000 2.643 92 F HA 0.804 5.331 4.527 0.000 0.000 0.314 92 F C -2.085 173.288 175.800 -0.712 0.000 1.096 92 F CA -1.995 55.613 58.000 -0.654 0.000 0.953 92 F CB 1.114 39.913 39.000 -0.335 0.000 1.345 92 F HN 0.305 nan 8.300 nan 0.000 0.468 93 I N 2.143 122.528 120.570 -0.309 0.000 2.466 93 I HA 0.807 4.977 4.170 0.000 0.000 0.289 93 I C -0.521 175.638 176.117 0.070 0.000 1.026 93 I CA -0.879 60.254 61.300 -0.278 0.000 1.078 93 I CB 1.582 39.520 38.000 -0.105 0.000 1.249 93 I HN 1.051 nan 8.210 nan 0.000 0.429 94 A N 7.030 129.853 122.820 0.006 0.000 2.583 94 A HA 0.900 5.220 4.320 0.000 0.000 0.289 94 A C -2.966 174.628 177.584 0.017 0.000 1.151 94 A CA -1.619 50.519 52.037 0.169 0.000 0.695 94 A CB 1.609 20.801 19.000 0.320 0.000 1.290 94 A HN 0.363 nan 8.150 nan 0.000 0.419 95 P HA 0.317 nan 4.420 nan 0.000 0.271 95 P C -2.514 174.725 177.300 -0.101 0.000 1.233 95 P CA -0.657 62.424 63.100 -0.031 0.000 0.789 95 P CB -0.250 31.441 31.700 -0.015 0.000 0.951 96 P HA 0.077 nan 4.420 nan 0.000 0.272 96 P C -0.542 176.691 177.300 -0.112 0.000 1.230 96 P CA 0.050 63.092 63.100 -0.096 0.000 0.788 96 P CB -0.102 31.554 31.700 -0.074 0.000 0.949 97 N N -2.302 116.333 118.700 -0.109 0.000 2.725 97 N HA -0.147 4.593 4.740 0.000 0.000 0.251 97 N C -0.333 175.097 175.510 -0.133 0.000 1.031 97 N CA 0.420 53.409 53.050 -0.102 0.000 0.720 97 N CB -1.597 36.844 38.487 -0.078 0.000 0.930 97 N HN 0.572 nan 8.380 nan 0.000 0.543 98 T N -4.135 110.300 114.554 -0.199 0.000 2.927 98 T HA 0.675 5.025 4.350 0.000 0.000 0.281 98 T C 0.163 174.770 174.700 -0.156 0.000 0.998 98 T CA -0.341 61.577 62.100 -0.303 0.000 1.019 98 T CB 1.868 70.262 68.868 -0.791 0.000 1.061 98 T HN 0.336 nan 8.240 nan 0.000 0.518 99 Q N 0.583 120.337 119.800 -0.078 0.000 2.306 99 Q HA 0.595 4.935 4.340 0.000 0.000 0.265 99 Q C 0.260 176.281 176.000 0.035 0.000 1.022 99 Q CA -1.064 54.730 55.803 -0.016 0.000 0.853 99 Q CB 0.374 29.107 28.738 -0.008 0.000 1.327 99 Q HN 0.927 nan 8.270 nan 0.000 0.449 100 T N 2.112 116.669 114.554 0.005 0.000 2.819 100 T HA 0.324 4.675 4.350 0.000 0.000 0.282 100 T C 1.032 175.729 174.700 -0.004 0.000 1.013 100 T CA 0.668 62.763 62.100 -0.007 0.000 1.159 100 T CB 0.027 68.879 68.868 -0.027 0.000 1.007 100 T HN 0.940 nan 8.240 nan 0.000 0.514 101 G N 1.989 110.774 108.800 -0.026 0.000 2.582 101 G HA2 0.409 4.369 3.960 0.000 0.000 0.232 101 G HA3 0.409 4.369 3.960 0.000 0.000 0.232 101 G C -0.144 174.705 174.900 -0.084 0.000 1.458 101 G CA -0.596 44.451 45.100 -0.089 0.000 1.062 101 G HN 0.707 nan 8.290 nan 0.000 0.566 102 E N -0.923 119.214 120.200 -0.105 0.000 2.373 102 E HA 0.434 4.784 4.350 0.000 0.000 0.267 102 E C 0.983 177.619 176.600 0.061 0.000 1.032 102 E CA 0.559 56.948 56.400 -0.019 0.000 0.889 102 E CB 0.690 30.381 29.700 -0.014 0.000 0.984 102 E HN 0.502 nan 8.360 nan 0.000 0.425 103 G N 2.169 110.988 108.800 0.033 0.000 2.624 103 G HA2 0.457 4.417 3.960 0.000 0.000 0.217 103 G HA3 0.457 4.417 3.960 0.000 0.000 0.217 103 G C 0.616 175.507 174.900 -0.015 0.000 1.506 103 G CA -0.124 44.974 45.100 -0.003 0.000 1.072 103 G HN 0.952 nan 8.290 nan 0.000 0.568 104 G N -0.831 107.915 108.800 -0.090 0.000 2.596 104 G HA2 0.034 3.994 3.960 0.000 0.000 0.295 104 G HA3 0.034 3.994 3.960 0.000 0.000 0.295 104 G C 1.443 176.163 174.900 -0.300 0.000 1.240 104 G CA 0.964 45.961 45.100 -0.171 0.000 0.985 104 G HN 1.783 nan 8.290 nan 0.000 0.555 105 G N -1.386 107.188 108.800 -0.377 0.000 2.653 105 G HA2 0.141 4.101 3.960 0.000 0.000 0.212 105 G HA3 0.141 4.101 3.960 0.000 0.000 0.212 105 G C 1.150 175.546 174.900 -0.841 0.000 1.138 105 G CA 1.662 46.446 45.100 -0.527 0.000 0.782 105 G HN 0.586 nan 8.290 nan 0.000 0.535 106 Y N -1.256 118.830 120.300 -0.356 0.000 2.457 106 Y HA 0.316 4.866 4.550 0.000 0.000 0.263 106 Y C 1.102 176.883 175.900 -0.198 0.000 1.164 106 Y CA -1.696 56.252 58.100 -0.252 0.000 1.274 106 Y CB -0.193 38.251 38.460 -0.025 0.000 1.097 106 Y HN 0.164 nan 8.280 nan 0.000 0.523 107 F N -0.915 119.066 119.950 0.052 0.000 2.945 107 F HA -0.327 4.200 4.527 0.000 0.000 0.334 107 F C 1.734 177.455 175.800 -0.132 0.000 0.683 107 F CA 1.112 59.072 58.000 -0.066 0.000 1.044 107 F CB -1.763 37.178 39.000 -0.098 0.000 1.478 107 F HN 0.156 nan 8.300 nan 0.000 0.324 108 G N 0.158 108.978 108.800 0.033 0.000 2.141 108 G HA2 -0.299 3.661 3.960 0.000 0.000 0.242 108 G HA3 -0.299 3.661 3.960 0.000 0.000 0.242 108 G C 0.705 175.498 174.900 -0.178 0.000 0.982 108 G CA 0.404 45.467 45.100 -0.062 0.000 0.662 108 G HN 1.045 nan 8.290 nan 0.000 0.527 109 I N -3.958 116.464 120.570 -0.246 0.000 4.187 109 I HA 0.536 4.706 4.170 0.000 0.000 0.326 109 I C 0.721 176.558 176.117 -0.466 0.000 1.302 109 I CA -0.526 60.475 61.300 -0.499 0.000 1.196 109 I CB 0.415 37.830 38.000 -0.975 0.000 1.095 109 I HN 0.043 nan 8.210 nan 0.000 0.411 110 Y N 3.514 123.578 120.300 -0.393 0.000 2.328 110 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 110 Y C -0.467 175.175 175.900 -0.431 0.000 1.008 110 Y CA -1.424 56.452 58.100 -0.373 0.000 1.129 110 Y CB 0.729 39.046 38.460 -0.239 0.000 1.185 110 Y HN 0.037 nan 8.280 nan 0.000 0.476 111 N N 8.716 126.810 118.700 -1.010 0.000 2.706 111 N HA 0.275 5.015 4.740 0.000 0.000 0.240 111 N C -2.356 172.584 175.510 -0.950 0.000 1.039 111 N CA -2.133 50.452 53.050 -0.774 0.000 0.888 111 N CB 1.664 39.870 38.487 -0.468 0.000 1.128 111 N HN 0.401 nan 8.380 nan 0.000 0.512 112 P HA -0.188 nan 4.420 nan 0.000 0.216 112 P C 1.820 178.892 177.300 -0.379 0.000 1.154 112 P CA 1.601 64.299 63.100 -0.669 0.000 0.865 112 P CB 0.291 31.744 31.700 -0.411 0.000 0.789 113 L N -1.435 119.610 121.223 -0.297 0.000 1.937 113 L HA 0.197 4.537 4.340 0.000 0.000 0.213 113 L C 1.871 178.638 176.870 -0.172 0.000 1.077 113 L CA 2.562 57.292 54.840 -0.183 0.000 0.758 113 L CB -2.151 39.824 42.059 -0.140 0.000 0.888 113 L HN 0.193 nan 8.230 nan 0.000 0.433 114 S N 1.210 116.804 115.700 -0.176 0.000 2.426 114 S HA 0.639 5.109 4.470 0.000 0.000 0.236 114 S C -2.415 172.087 174.600 -0.163 0.000 1.368 114 S CA -1.476 56.653 58.200 -0.118 0.000 1.154 114 S CB -0.314 62.858 63.200 -0.047 0.000 1.037 114 S HN 0.450 nan 8.310 nan 0.000 0.481 115 P HA 0.388 nan 4.420 nan 0.000 0.271 115 P C -0.921 176.332 177.300 -0.078 0.000 1.216 115 P CA 0.073 62.994 63.100 -0.299 0.000 0.771 115 P CB 0.238 31.802 31.700 -0.226 0.000 0.864 116 Y N 1.893 122.221 120.300 0.047 0.000 2.485 116 Y HA 0.728 5.278 4.550 0.000 0.000 0.345 116 Y C -2.665 173.340 175.900 0.174 0.000 0.998 116 Y CA -3.811 54.343 58.100 0.090 0.000 1.059 116 Y CB -0.066 38.445 38.460 0.084 0.000 1.234 116 Y HN 0.243 nan 8.280 nan 0.000 0.461 117 P HA 0.310 nan 4.420 nan 0.000 0.272 117 P C -1.094 176.442 177.300 0.392 0.000 1.230 117 P CA 0.261 63.476 63.100 0.192 0.000 0.788 117 P CB 0.904 32.676 31.700 0.121 0.000 0.949 118 F N -1.567 118.501 119.950 0.198 0.000 2.746 118 F HA 0.518 5.046 4.527 0.000 0.000 0.311 118 F C -2.216 173.675 175.800 0.152 0.000 1.135 118 F CA -1.317 56.813 58.000 0.217 0.000 0.954 118 F CB 0.411 39.597 39.000 0.310 0.000 1.276 118 F HN 0.061 nan 8.300 nan 0.000 0.440 119 V N 2.333 122.497 119.914 0.417 0.000 2.495 119 V HA 0.961 5.082 4.120 0.000 0.000 0.298 119 V C -0.293 176.061 176.094 0.433 0.000 1.031 119 V CA -0.114 62.370 62.300 0.307 0.000 0.871 119 V CB 1.101 33.039 31.823 0.192 0.000 0.988 119 V HN 1.352 nan 8.190 nan 0.000 0.432 120 A N 4.096 127.173 122.820 0.429 0.000 2.572 120 A HA 0.897 5.217 4.320 0.000 0.000 0.295 120 A C -1.462 176.289 177.584 0.279 0.000 1.072 120 A CA -0.569 51.680 52.037 0.353 0.000 0.691 120 A CB 2.197 21.375 19.000 0.297 0.000 1.291 120 A HN 0.602 nan 8.150 nan 0.000 0.404 121 V N 2.339 122.425 119.914 0.286 0.000 2.378 121 V HA 0.439 4.559 4.120 0.000 0.000 0.288 121 V C -0.089 175.991 176.094 -0.023 0.000 1.016 121 V CA -0.329 62.068 62.300 0.161 0.000 0.840 121 V CB 1.176 33.176 31.823 0.296 0.000 0.994 121 V HN 1.012 nan 8.190 nan 0.000 0.431 122 E N 4.143 124.206 120.200 -0.229 0.000 2.212 122 E HA 0.670 5.021 4.350 0.000 0.000 0.270 122 E C -1.611 174.621 176.600 -0.613 0.000 0.956 122 E CA -0.758 55.416 56.400 -0.376 0.000 0.825 122 E CB 1.928 31.414 29.700 -0.356 0.000 1.167 122 E HN 0.403 nan 8.360 nan 0.000 0.400 123 F N 1.362 121.280 119.950 -0.053 0.000 2.564 123 F HA 0.225 4.753 4.527 0.000 0.000 0.368 123 F C -0.300 175.551 175.800 0.084 0.000 1.127 123 F CA -0.913 57.163 58.000 0.126 0.000 1.170 123 F CB 1.220 40.238 39.000 0.030 0.000 1.397 123 F HN 0.423 nan 8.300 nan 0.000 0.493 124 D N 1.439 121.891 120.400 0.087 0.000 2.312 124 D HA 0.156 4.796 4.640 0.000 0.000 0.252 124 D C 1.027 177.291 176.300 -0.060 0.000 1.150 124 D CA 0.275 54.289 54.000 0.023 0.000 0.870 124 D CB 1.588 42.239 40.800 -0.249 0.000 1.153 124 D HN 0.584 nan 8.370 nan 0.000 0.457 125 T N 0.619 115.250 114.554 0.128 0.000 2.985 125 T HA 0.167 4.517 4.350 0.000 0.000 0.254 125 T C 0.381 175.165 174.700 0.140 0.000 1.021 125 T CA -0.395 61.767 62.100 0.105 0.000 0.957 125 T CB 0.050 69.042 68.868 0.208 0.000 1.047 125 T HN 0.212 nan 8.240 nan 0.000 0.511 126 F N 2.330 122.278 119.950 -0.004 0.000 2.482 126 F HA 0.629 5.156 4.527 0.000 0.000 0.331 126 F C -0.086 175.639 175.800 -0.124 0.000 1.115 126 F CA -1.873 56.092 58.000 -0.058 0.000 0.955 126 F CB 1.766 40.730 39.000 -0.060 0.000 1.136 126 F HN -0.133 nan 8.300 nan 0.000 0.452 127 R N 5.094 124.975 120.500 -1.032 0.000 2.248 127 R HA 0.276 4.616 4.340 0.000 0.000 0.337 127 R C -0.723 174.977 176.300 -0.999 0.000 1.106 127 R CA -0.219 55.415 56.100 -0.776 0.000 0.959 127 R CB -0.265 29.721 30.300 -0.523 0.000 1.075 127 R HN 0.760 nan 8.270 nan 0.000 0.480 128 N N 0.230 118.455 118.700 -0.791 0.000 2.364 128 N HA 0.024 4.764 4.740 0.000 0.000 0.264 128 N C 1.245 176.246 175.510 -0.848 0.000 1.263 128 N CA 0.157 52.635 53.050 -0.954 0.000 0.959 128 N CB 0.825 38.250 38.487 -1.770 0.000 1.204 128 N HN 0.544 nan 8.380 nan 0.000 0.550 129 T N -2.685 111.423 114.554 -0.744 0.000 2.803 129 T HA -0.169 4.181 4.350 0.000 0.000 0.269 129 T C 1.298 175.869 174.700 -0.216 0.000 1.052 129 T CA 1.319 63.207 62.100 -0.353 0.000 1.136 129 T CB -0.494 68.287 68.868 -0.145 0.000 0.864 129 T HN 0.781 nan 8.240 nan 0.000 0.467 130 W N 1.330 122.603 121.300 -0.045 0.000 3.256 130 W HA 0.527 5.187 4.660 0.000 0.000 0.269 130 W C -0.680 175.820 176.519 -0.032 0.000 1.310 130 W CA -1.281 56.044 57.345 -0.033 0.000 1.673 130 W CB -0.277 29.168 29.460 -0.025 0.000 1.115 130 W HN -0.076 nan 8.180 nan 0.000 0.686 131 D N 2.211 122.500 120.400 -0.186 0.000 2.217 131 D HA 0.312 4.952 4.640 0.000 0.000 0.248 131 D C -1.944 174.306 176.300 -0.084 0.000 1.008 131 D CA -1.642 52.325 54.000 -0.056 0.000 0.914 131 D CB 1.872 42.644 40.800 -0.047 0.000 1.182 131 D HN -0.146 nan 8.370 nan 0.000 0.451 132 P HA 0.232 nan 4.420 nan 0.000 0.301 132 P C -0.342 176.937 177.300 -0.034 0.000 1.309 132 P CA -0.317 62.717 63.100 -0.110 0.000 0.782 132 P CB 0.166 31.758 31.700 -0.179 0.000 1.282 133 Q N -0.231 119.559 119.800 -0.017 0.000 2.450 133 Q HA 0.273 4.613 4.340 0.000 0.000 0.294 133 Q C 0.346 176.426 176.000 0.134 0.000 1.129 133 Q CA 0.634 56.444 55.803 0.010 0.000 0.970 133 Q CB -1.013 27.722 28.738 -0.005 0.000 1.294 133 Q HN 0.517 nan 8.270 nan 0.000 0.453 134 I N -2.241 118.343 120.570 0.023 0.000 2.892 134 I HA 0.829 4.999 4.170 0.000 0.000 0.306 134 I C -2.668 173.352 176.117 -0.161 0.000 1.078 134 I CA -3.120 58.148 61.300 -0.053 0.000 1.032 134 I CB 1.658 39.578 38.000 -0.133 0.000 1.229 134 I HN 0.474 nan 8.210 nan 0.000 0.435 135 P HA 0.407 nan 4.420 nan 0.000 0.274 135 P C -1.315 175.695 177.300 -0.484 0.000 1.246 135 P CA -0.032 62.742 63.100 -0.544 0.000 0.795 135 P CB 0.372 31.480 31.700 -0.985 0.000 1.006 136 H N -1.324 117.654 119.070 -0.154 0.000 3.064 136 H HA 0.489 5.045 4.556 0.000 0.000 0.352 136 H C -1.229 174.316 175.328 0.360 0.000 1.260 136 H CA -0.913 55.209 56.048 0.125 0.000 1.160 136 H CB 0.558 30.363 29.762 0.070 0.000 1.879 136 H HN 0.153 nan 8.280 nan 0.000 0.544 137 I N 1.312 122.187 120.570 0.507 0.000 2.440 137 I HA 0.512 4.682 4.170 0.000 0.000 0.294 137 I C 0.606 176.828 176.117 0.175 0.000 0.995 137 I CA -0.294 61.092 61.300 0.143 0.000 1.306 137 I CB 1.739 39.760 38.000 0.036 0.000 1.407 137 I HN 0.764 nan 8.210 nan 0.000 0.501 138 G N 5.845 114.677 108.800 0.054 0.000 2.667 138 G HA2 0.693 4.653 3.960 0.000 0.000 0.298 138 G HA3 0.693 4.653 3.960 0.000 0.000 0.298 138 G C -1.184 173.754 174.900 0.062 0.000 1.377 138 G CA -0.521 44.649 45.100 0.116 0.000 0.964 138 G HN 0.448 nan 8.290 nan 0.000 0.493 139 I N 1.843 122.467 120.570 0.090 0.000 2.330 139 I HA 0.265 4.435 4.170 0.000 0.000 0.289 139 I C -0.999 175.189 176.117 0.119 0.000 1.001 139 I CA -0.720 60.646 61.300 0.109 0.000 1.193 139 I CB 1.726 39.791 38.000 0.108 0.000 1.345 139 I HN 0.237 nan 8.210 nan 0.000 0.461 140 D N 6.558 127.054 120.400 0.160 0.000 2.278 140 D HA 0.426 5.066 4.640 0.000 0.000 0.245 140 D C -0.603 175.766 176.300 0.114 0.000 1.052 140 D CA -0.208 53.896 54.000 0.173 0.000 0.834 140 D CB 2.754 43.749 40.800 0.326 0.000 1.194 140 D HN 0.033 nan 8.370 nan 0.000 0.481 141 V N 3.573 123.461 119.914 -0.043 0.000 2.380 141 V HA 0.210 4.330 4.120 0.000 0.000 0.286 141 V C 0.270 176.123 176.094 -0.402 0.000 1.015 141 V CA -0.876 61.320 62.300 -0.173 0.000 0.834 141 V CB 1.017 32.791 31.823 -0.082 0.000 1.009 141 V HN 0.533 nan 8.190 nan 0.000 0.428 142 N N 1.772 119.940 118.700 -0.886 0.000 2.732 142 N HA -0.190 4.550 4.740 0.000 0.000 0.250 142 N C 0.130 175.224 175.510 -0.693 0.000 1.097 142 N CA 1.738 54.215 53.050 -0.955 0.000 0.812 142 N CB -0.684 37.566 38.487 -0.394 0.000 1.148 142 N HN 0.989 nan 8.380 nan 0.000 0.572 143 S N -2.130 113.243 115.700 -0.546 0.000 2.567 143 S HA 0.453 4.923 4.470 0.000 0.000 0.270 143 S C 0.323 174.903 174.600 -0.034 0.000 1.152 143 S CA -0.358 57.676 58.200 -0.277 0.000 0.835 143 S CB 1.354 64.369 63.200 -0.308 0.000 1.115 143 S HN -0.165 nan 8.310 nan 0.000 0.459 144 V N 2.526 122.343 119.914 -0.162 0.000 3.573 144 V HA 0.263 4.383 4.120 0.000 0.000 0.270 144 V C 0.520 176.535 176.094 -0.131 0.000 1.221 144 V CA 0.688 62.967 62.300 -0.036 0.000 1.163 144 V CB -0.641 31.095 31.823 -0.146 0.000 0.847 144 V HN 0.677 nan 8.190 nan 0.000 0.468 145 I N 1.275 121.698 120.570 -0.245 0.000 2.278 145 I HA 0.127 4.298 4.170 0.000 0.000 0.296 145 I C 0.659 176.776 176.117 -0.001 0.000 1.121 145 I CA 0.068 61.300 61.300 -0.113 0.000 1.267 145 I CB 0.301 38.212 38.000 -0.148 0.000 1.447 145 I HN 0.128 nan 8.210 nan 0.000 0.509 146 S N 3.285 119.036 115.700 0.084 0.000 2.558 146 S HA -0.057 4.413 4.470 0.000 0.000 0.287 146 S C 1.615 176.240 174.600 0.040 0.000 1.321 146 S CA 0.111 58.359 58.200 0.079 0.000 1.048 146 S CB 0.843 64.106 63.200 0.105 0.000 0.844 146 S HN 0.800 nan 8.310 nan 0.000 0.512 147 T N -0.336 114.241 114.554 0.039 0.000 2.937 147 T HA 0.148 4.498 4.350 0.000 0.000 0.260 147 T C 0.413 175.131 174.700 0.031 0.000 1.051 147 T CA 0.602 62.718 62.100 0.027 0.000 1.141 147 T CB -0.021 68.865 68.868 0.029 0.000 0.879 147 T HN 0.351 nan 8.240 nan 0.000 0.459 148 K N 0.090 120.516 120.400 0.043 0.000 2.426 148 K HA 0.731 5.051 4.320 0.000 0.000 0.251 148 K C -1.284 175.342 176.600 0.043 0.000 0.941 148 K CA -0.424 55.888 56.287 0.043 0.000 0.808 148 K CB 2.610 35.144 32.500 0.056 0.000 1.265 148 K HN 0.079 nan 8.250 nan 0.000 0.432 149 T N 0.795 115.367 114.554 0.029 0.000 2.916 149 T HA 0.659 5.009 4.350 0.000 0.000 0.305 149 T C -1.922 172.814 174.700 0.061 0.000 1.119 149 T CA -0.594 61.516 62.100 0.016 0.000 1.008 149 T CB 1.514 70.311 68.868 -0.119 0.000 1.129 149 T HN 0.271 nan 8.240 nan 0.000 0.480 150 V N 5.336 125.327 119.914 0.127 0.000 2.817 150 V HA 0.677 4.797 4.120 0.000 0.000 0.303 150 V C -2.644 173.600 176.094 0.250 0.000 1.151 150 V CA -2.166 60.239 62.300 0.176 0.000 0.929 150 V CB 2.693 34.639 31.823 0.204 0.000 1.030 150 V HN 0.698 nan 8.190 nan 0.000 0.427 151 P HA 0.446 nan 4.420 nan 0.000 0.277 151 P C -1.380 176.022 177.300 0.169 0.000 1.240 151 P CA -0.037 63.163 63.100 0.167 0.000 0.798 151 P CB 1.094 32.859 31.700 0.107 0.000 0.979 152 F N -1.982 117.898 119.950 -0.116 0.000 2.654 152 F HA 0.564 5.091 4.527 0.000 0.000 0.308 152 F C -1.249 174.434 175.800 -0.195 0.000 1.108 152 F CA -0.918 56.757 58.000 -0.542 0.000 0.957 152 F CB 0.834 39.226 39.000 -1.012 0.000 1.309 152 F HN 0.031 nan 8.300 nan 0.000 0.446 153 T N 4.327 118.918 114.554 0.062 0.000 2.744 153 T HA 0.463 4.813 4.350 0.000 0.000 0.291 153 T C -0.551 174.171 174.700 0.037 0.000 0.957 153 T CA -0.331 61.781 62.100 0.020 0.000 1.002 153 T CB 0.957 69.883 68.868 0.097 0.000 0.919 153 T HN 0.737 nan 8.240 nan 0.000 0.468 154 L N 3.429 124.618 121.223 -0.057 0.000 2.426 154 L HA 0.328 4.668 4.340 0.000 0.000 0.271 154 L C 0.178 176.829 176.870 -0.365 0.000 1.169 154 L CA -0.122 54.672 54.840 -0.077 0.000 0.836 154 L CB 0.592 42.722 42.059 0.119 0.000 1.112 154 L HN 0.490 nan 8.230 nan 0.000 0.465 155 D N 3.589 123.567 120.400 -0.702 0.000 2.479 155 D HA 0.073 4.713 4.640 0.000 0.000 0.218 155 D C -0.267 175.958 176.300 -0.126 0.000 1.131 155 D CA -0.242 53.510 54.000 -0.414 0.000 0.916 155 D CB -0.158 40.373 40.800 -0.449 0.000 1.022 155 D HN 0.446 nan 8.370 nan 0.000 0.515 156 N N 2.786 121.442 118.700 -0.073 0.000 2.332 156 N HA 0.036 4.776 4.740 0.000 0.000 0.274 156 N C 1.399 176.905 175.510 -0.007 0.000 1.351 156 N CA 1.565 54.603 53.050 -0.020 0.000 0.875 156 N CB 0.340 38.809 38.487 -0.031 0.000 1.140 156 N HN 0.738 nan 8.380 nan 0.000 0.489 157 G N 1.808 110.621 108.800 0.022 0.000 2.245 157 G HA2 -0.241 3.719 3.960 0.000 0.000 0.264 157 G HA3 -0.241 3.719 3.960 0.000 0.000 0.264 157 G C 0.619 175.541 174.900 0.037 0.000 0.985 157 G CA 0.520 45.632 45.100 0.021 0.000 0.625 157 G HN 0.893 nan 8.290 nan 0.000 0.536 158 G N -0.623 108.203 108.800 0.044 0.000 2.621 158 G HA2 0.550 4.510 3.960 0.000 0.000 0.271 158 G HA3 0.550 4.510 3.960 0.000 0.000 0.271 158 G C 0.138 175.087 174.900 0.083 0.000 1.236 158 G CA -0.437 44.698 45.100 0.057 0.000 0.958 158 G HN 0.627 nan 8.290 nan 0.000 0.512 159 I N 0.569 121.175 120.570 0.060 0.000 2.385 159 I HA 0.484 4.654 4.170 0.000 0.000 0.294 159 I C 0.493 176.552 176.117 -0.097 0.000 0.988 159 I CA -0.492 60.793 61.300 -0.025 0.000 1.265 159 I CB 1.762 39.741 38.000 -0.034 0.000 1.388 159 I HN 0.487 nan 8.210 nan 0.000 0.480 160 A N 6.046 128.601 122.820 -0.442 0.000 2.355 160 A HA 0.644 4.965 4.320 0.000 0.000 0.317 160 A C -0.908 176.196 177.584 -0.799 0.000 1.094 160 A CA -0.761 50.754 52.037 -0.870 0.000 0.764 160 A CB 0.823 18.823 19.000 -1.666 0.000 1.230 160 A HN 0.678 nan 8.150 nan 0.000 0.448 161 N N 0.879 119.200 118.700 -0.632 0.000 2.400 161 N HA 0.561 5.301 4.740 0.000 0.000 0.288 161 N C -1.074 174.120 175.510 -0.526 0.000 1.024 161 N CA -0.218 52.553 53.050 -0.464 0.000 0.894 161 N CB 1.940 40.258 38.487 -0.282 0.000 1.173 161 N HN 0.315 nan 8.380 nan 0.000 0.487 162 V N 1.748 121.311 119.914 -0.585 0.000 2.604 162 V HA 0.518 4.638 4.120 0.000 0.000 0.305 162 V C -0.298 175.535 176.094 -0.435 0.000 1.043 162 V CA -0.775 61.167 62.300 -0.596 0.000 0.888 162 V CB 2.282 33.479 31.823 -1.043 0.000 0.995 162 V HN 0.297 nan 8.190 nan 0.000 0.429 163 V N 5.829 125.595 119.914 -0.247 0.000 2.483 163 V HA 0.556 4.676 4.120 0.000 0.000 0.297 163 V C -0.535 175.488 176.094 -0.118 0.000 1.027 163 V CA -0.331 61.874 62.300 -0.159 0.000 0.855 163 V CB 1.802 33.548 31.823 -0.128 0.000 0.995 163 V HN 0.693 nan 8.190 nan 0.000 0.424 164 I N 4.540 125.060 120.570 -0.085 0.000 2.436 164 I HA 0.568 4.738 4.170 0.000 0.000 0.289 164 I C -0.365 175.664 176.117 -0.147 0.000 1.010 164 I CA -0.568 60.697 61.300 -0.058 0.000 1.098 164 I CB 2.018 40.052 38.000 0.057 0.000 1.266 164 I HN 0.512 nan 8.210 nan 0.000 0.434 165 K N 5.329 125.518 120.400 -0.353 0.000 2.427 165 K HA 0.464 4.784 4.320 0.000 0.000 0.252 165 K C -1.927 174.395 176.600 -0.464 0.000 0.931 165 K CA -0.692 55.301 56.287 -0.489 0.000 0.793 165 K CB 2.223 34.317 32.500 -0.676 0.000 1.211 165 K HN 0.457 nan 8.250 nan 0.000 0.426 166 Y N 2.769 122.630 120.300 -0.731 0.000 2.338 166 Y HA 0.298 4.849 4.550 0.000 0.000 0.333 166 Y C -1.321 174.394 175.900 -0.309 0.000 0.968 166 Y CA -1.051 56.700 58.100 -0.581 0.000 1.123 166 Y CB 1.449 39.276 38.460 -1.055 0.000 1.165 166 Y HN 0.556 nan 8.280 nan 0.000 0.452 167 D N 4.882 124.856 120.400 -0.709 0.000 2.427 167 D HA 0.348 4.988 4.640 0.000 0.000 0.226 167 D C 0.638 176.518 176.300 -0.700 0.000 1.076 167 D CA 0.274 53.980 54.000 -0.489 0.000 0.849 167 D CB 1.789 42.442 40.800 -0.245 0.000 1.052 167 D HN 0.822 nan 8.370 nan 0.000 0.515 168 A N 3.052 125.600 122.820 -0.453 0.000 1.940 168 A HA -0.193 4.127 4.320 0.000 0.000 0.219 168 A C 2.124 179.615 177.584 -0.154 0.000 1.176 168 A CA 2.063 53.958 52.037 -0.237 0.000 0.631 168 A CB -0.446 18.577 19.000 0.038 0.000 0.814 168 A HN 0.620 nan 8.150 nan 0.000 0.446 169 S N -0.409 115.211 115.700 -0.133 0.000 2.399 169 S HA -0.151 4.319 4.470 0.000 0.000 0.231 169 S C 1.752 176.293 174.600 -0.098 0.000 1.022 169 S CA 1.950 60.099 58.200 -0.086 0.000 0.983 169 S CB -1.041 62.118 63.200 -0.068 0.000 0.803 169 S HN 0.807 nan 8.310 nan 0.000 0.480 170 T N -1.994 112.471 114.554 -0.147 0.000 3.022 170 T HA 0.365 4.715 4.350 0.000 0.000 0.250 170 T C 0.527 175.149 174.700 -0.130 0.000 1.060 170 T CA 0.050 62.075 62.100 -0.125 0.000 1.013 170 T CB -0.457 68.332 68.868 -0.130 0.000 0.982 170 T HN 0.441 nan 8.240 nan 0.000 0.508 171 K N 0.578 120.846 120.400 -0.220 0.000 3.281 171 K HA -0.118 4.202 4.320 0.000 0.000 0.295 171 K C -0.558 175.991 176.600 -0.084 0.000 1.233 171 K CA 0.403 56.599 56.287 -0.152 0.000 0.866 171 K CB -2.082 30.435 32.500 0.027 0.000 1.265 171 K HN 0.548 nan 8.250 nan 0.000 0.482 172 I N 1.562 122.013 120.570 -0.199 0.000 2.342 172 I HA 0.171 4.341 4.170 0.000 0.000 0.291 172 I C 0.026 176.193 176.117 0.082 0.000 1.010 172 I CA -0.918 60.359 61.300 -0.040 0.000 1.308 172 I CB 0.863 38.808 38.000 -0.091 0.000 1.400 172 I HN -0.004 nan 8.210 nan 0.000 0.488 173 L N 8.514 129.884 121.223 0.245 0.000 2.294 173 L HA 0.421 4.761 4.340 0.000 0.000 0.283 173 L C -0.691 176.341 176.870 0.270 0.000 1.015 173 L CA -0.003 55.024 54.840 0.313 0.000 0.831 173 L CB 0.412 42.667 42.059 0.327 0.000 1.217 173 L HN 0.604 nan 8.230 nan 0.000 0.420 174 H N 3.178 122.272 119.070 0.040 0.000 2.529 174 H HA 0.745 5.301 4.556 0.000 0.000 0.348 174 H C -0.846 174.508 175.328 0.043 0.000 1.079 174 H CA -1.266 54.802 56.048 0.034 0.000 1.198 174 H CB 1.710 31.473 29.762 0.001 0.000 1.521 174 H HN 0.454 nan 8.280 nan 0.000 0.514 175 V N 2.752 122.738 119.914 0.120 0.000 2.628 175 V HA 0.704 4.824 4.120 0.000 0.000 0.306 175 V C -1.157 174.985 176.094 0.080 0.000 1.045 175 V CA -0.674 61.669 62.300 0.072 0.000 0.905 175 V CB 1.648 33.544 31.823 0.121 0.000 0.997 175 V HN 0.695 nan 8.190 nan 0.000 0.436 176 V N 6.425 126.357 119.914 0.031 0.000 2.540 176 V HA 0.597 4.718 4.120 0.000 0.000 0.302 176 V C -0.573 175.505 176.094 -0.028 0.000 1.035 176 V CA -0.545 61.767 62.300 0.019 0.000 0.873 176 V CB 1.446 33.260 31.823 -0.016 0.000 0.992 176 V HN 0.967 nan 8.190 nan 0.000 0.428 177 L N 6.184 127.403 121.223 -0.007 0.000 2.356 177 L HA 0.853 5.193 4.340 0.000 0.000 0.277 177 L C -0.872 175.891 176.870 -0.178 0.000 0.996 177 L CA -0.051 54.701 54.840 -0.147 0.000 0.822 177 L CB 1.816 43.811 42.059 -0.107 0.000 1.256 177 L HN 0.454 nan 8.230 nan 0.000 0.413 178 V N 5.428 125.120 119.914 -0.369 0.000 2.638 178 V HA 0.468 4.588 4.120 0.000 0.000 0.306 178 V C -0.967 174.871 176.094 -0.428 0.000 1.052 178 V CA -0.316 61.823 62.300 -0.268 0.000 0.885 178 V CB 1.799 33.523 31.823 -0.165 0.000 0.999 178 V HN 0.535 nan 8.190 nan 0.000 0.424 179 F N 6.350 126.288 119.950 -0.019 0.000 2.310 179 F HA 0.407 4.934 4.527 0.000 0.000 0.365 179 F C -1.096 174.688 175.800 -0.027 0.000 1.080 179 F CA -2.295 55.685 58.000 -0.032 0.000 1.187 179 F CB 1.433 40.464 39.000 0.053 0.000 1.465 179 F HN 0.370 nan 8.300 nan 0.000 0.496 180 P HA -0.214 nan 4.420 nan 0.000 0.217 180 P C 1.459 178.794 177.300 0.058 0.000 1.151 180 P CA 1.467 64.590 63.100 0.039 0.000 0.849 180 P CB 0.338 32.036 31.700 -0.003 0.000 0.787 181 S N -0.372 115.375 115.700 0.077 0.000 2.419 181 S HA -0.029 4.441 4.470 0.000 0.000 0.233 181 S C 1.924 176.557 174.600 0.056 0.000 1.016 181 S CA 0.967 59.200 58.200 0.055 0.000 0.974 181 S CB -0.623 62.606 63.200 0.048 0.000 0.786 181 S HN 0.192 nan 8.310 nan 0.000 0.492 182 L N -0.357 120.920 121.223 0.090 0.000 2.556 182 L HA 0.293 4.633 4.340 0.000 0.000 0.226 182 L C 1.741 178.654 176.870 0.072 0.000 1.089 182 L CA 0.439 55.324 54.840 0.076 0.000 0.864 182 L CB -0.429 41.683 42.059 0.089 0.000 1.067 182 L HN 0.445 nan 8.230 nan 0.000 0.477 183 G N 1.329 110.176 108.800 0.079 0.000 2.148 183 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 183 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 183 G C 0.407 175.325 174.900 0.031 0.000 0.981 183 G CA 0.491 45.616 45.100 0.042 0.000 0.670 183 G HN 0.408 nan 8.290 nan 0.000 0.528 184 T N -0.872 113.733 114.554 0.086 0.000 2.889 184 T HA 0.712 5.062 4.350 0.000 0.000 0.291 184 T C 0.182 174.841 174.700 -0.069 0.000 0.995 184 T CA -0.543 61.562 62.100 0.009 0.000 1.092 184 T CB 2.244 71.202 68.868 0.149 0.000 0.954 184 T HN 0.534 nan 8.240 nan 0.000 0.506 185 I N 2.369 122.759 120.570 -0.300 0.000 2.498 185 I HA 0.435 4.605 4.170 0.000 0.000 0.290 185 I C -1.242 174.605 176.117 -0.449 0.000 1.032 185 I CA -1.177 59.978 61.300 -0.241 0.000 1.073 185 I CB 1.737 39.659 38.000 -0.131 0.000 1.251 185 I HN 0.650 nan 8.210 nan 0.000 0.426 186 Y N 2.995 123.326 120.300 0.053 0.000 2.425 186 Y HA 0.604 5.154 4.550 0.000 0.000 0.344 186 Y C 0.217 176.153 175.900 0.060 0.000 0.969 186 Y CA -0.752 57.402 58.100 0.090 0.000 1.052 186 Y CB 2.416 40.961 38.460 0.141 0.000 1.215 186 Y HN 0.406 nan 8.280 nan 0.000 0.451 187 T N 4.461 119.142 114.554 0.212 0.000 2.900 187 T HA 0.791 5.141 4.350 0.000 0.000 0.295 187 T C -1.650 173.140 174.700 0.150 0.000 1.044 187 T CA -0.538 61.651 62.100 0.147 0.000 0.995 187 T CB 0.985 69.910 68.868 0.094 0.000 1.072 187 T HN 0.679 nan 8.240 nan 0.000 0.473 188 I N 2.404 123.055 120.570 0.135 0.000 2.842 188 I HA 0.749 4.919 4.170 0.000 0.000 0.297 188 I C -1.750 174.442 176.117 0.125 0.000 1.380 188 I CA -0.604 60.770 61.300 0.122 0.000 1.018 188 I CB 1.827 39.901 38.000 0.123 0.000 1.311 188 I HN 0.924 nan 8.210 nan 0.000 0.439 189 A N 4.385 127.268 122.820 0.105 0.000 2.606 189 A HA 0.834 5.155 4.320 0.000 0.000 0.293 189 A C -1.946 175.691 177.584 0.087 0.000 1.082 189 A CA -0.370 51.735 52.037 0.113 0.000 0.685 189 A CB 2.031 21.081 19.000 0.083 0.000 1.284 189 A HN 0.677 nan 8.150 nan 0.000 0.408 190 D N -0.447 120.013 120.400 0.099 0.000 2.671 190 D HA 0.463 5.103 4.640 0.000 0.000 0.273 190 D C -1.422 174.935 176.300 0.095 0.000 1.264 190 D CA -0.286 53.764 54.000 0.082 0.000 0.788 190 D CB 1.369 42.221 40.800 0.085 0.000 1.324 190 D HN 0.464 nan 8.370 nan 0.000 0.424 191 I N 1.297 121.912 120.570 0.075 0.000 2.331 191 I HA 0.432 4.602 4.170 0.000 0.000 0.292 191 I C -0.410 175.771 176.117 0.107 0.000 0.998 191 I CA -0.664 60.685 61.300 0.083 0.000 1.267 191 I CB 1.430 39.456 38.000 0.042 0.000 1.386 191 I HN 0.026 nan 8.210 nan 0.000 0.476 192 V N 4.968 124.987 119.914 0.175 0.000 2.623 192 V HA 0.231 4.352 4.120 0.000 0.000 0.304 192 V C -0.702 175.504 176.094 0.186 0.000 1.054 192 V CA -0.666 61.725 62.300 0.152 0.000 0.882 192 V CB 2.163 34.073 31.823 0.145 0.000 1.002 192 V HN 0.604 nan 8.190 nan 0.000 0.424 193 D N 3.989 124.441 120.400 0.086 0.000 2.456 193 D HA 0.351 4.991 4.640 0.000 0.000 0.219 193 D C 1.069 177.359 176.300 -0.018 0.000 1.126 193 D CA -0.143 53.892 54.000 0.058 0.000 0.890 193 D CB 1.300 42.097 40.800 -0.005 0.000 1.025 193 D HN 0.464 nan 8.370 nan 0.000 0.511 194 L N 3.045 124.254 121.223 -0.023 0.000 2.127 194 L HA -0.143 4.197 4.340 0.000 0.000 0.211 194 L C 2.413 179.168 176.870 -0.192 0.000 1.089 194 L CA 0.885 55.675 54.840 -0.082 0.000 0.757 194 L CB -0.220 41.789 42.059 -0.083 0.000 0.899 194 L HN 0.365 nan 8.230 nan 0.000 0.434 195 K N -0.181 119.987 120.400 -0.386 0.000 2.209 195 K HA -0.176 4.144 4.320 0.000 0.000 0.204 195 K C 1.943 178.188 176.600 -0.593 0.000 1.048 195 K CA 1.023 56.750 56.287 -0.933 0.000 0.940 195 K CB 0.204 32.166 32.500 -0.898 0.000 0.729 195 K HN 0.330 nan 8.250 nan 0.000 0.451 196 Q N -0.310 119.321 119.800 -0.282 0.000 2.398 196 Q HA 0.004 4.344 4.340 0.000 0.000 0.204 196 Q C 1.786 177.742 176.000 -0.073 0.000 0.932 196 Q CA 0.559 56.269 55.803 -0.154 0.000 0.916 196 Q CB 0.796 29.474 28.738 -0.100 0.000 1.024 196 Q HN 0.173 nan 8.270 nan 0.000 0.504 197 V N -0.446 119.436 119.914 -0.054 0.000 3.048 197 V HA 0.154 4.274 4.120 0.000 0.000 0.241 197 V C 0.939 177.074 176.094 0.069 0.000 1.129 197 V CA 0.568 62.867 62.300 -0.001 0.000 1.128 197 V CB 0.476 32.291 31.823 -0.014 0.000 0.849 197 V HN 0.068 nan 8.190 nan 0.000 0.475 198 L N 1.601 122.896 121.223 0.120 0.000 2.319 198 L HA 0.529 4.869 4.340 0.000 0.000 0.267 198 L C -2.461 174.671 176.870 0.437 0.000 1.011 198 L CA -1.932 53.044 54.840 0.226 0.000 0.818 198 L CB 1.953 44.138 42.059 0.210 0.000 1.316 198 L HN 0.007 nan 8.230 nan 0.000 0.432 199 P HA 0.122 nan 4.420 nan 0.000 0.274 199 P C -0.174 177.205 177.300 0.133 0.000 1.256 199 P CA -0.346 62.916 63.100 0.269 0.000 0.795 199 P CB 0.859 32.619 31.700 0.100 0.000 1.038 200 E N -0.429 119.523 120.200 -0.413 0.000 2.130 200 E HA -0.078 4.272 4.350 0.000 0.000 0.196 200 E C 0.278 176.716 176.600 -0.270 0.000 0.998 200 E CA 1.212 57.129 56.400 -0.805 0.000 0.806 200 E CB -0.107 29.077 29.700 -0.859 0.000 0.738 200 E HN 0.350 nan 8.360 nan 0.000 0.459 201 S N 0.080 115.693 115.700 -0.144 0.000 2.472 201 S HA 0.456 4.926 4.470 0.000 0.000 0.303 201 S C -0.323 174.261 174.600 -0.025 0.000 1.099 201 S CA -0.829 57.333 58.200 -0.064 0.000 1.077 201 S CB 1.968 65.126 63.200 -0.070 0.000 1.031 201 S HN 0.165 nan 8.310 nan 0.000 0.487 202 V N 1.065 120.967 119.914 -0.020 0.000 3.165 202 V HA 0.680 4.800 4.120 0.000 0.000 0.309 202 V C -1.093 174.948 176.094 -0.087 0.000 1.267 202 V CA -1.189 61.086 62.300 -0.041 0.000 1.067 202 V CB 1.745 33.555 31.823 -0.023 0.000 1.082 202 V HN 0.799 nan 8.190 nan 0.000 0.451 203 N N -0.413 118.197 118.700 -0.149 0.000 2.370 203 N HA 0.779 5.519 4.740 0.000 0.000 0.303 203 N C -1.058 174.226 175.510 -0.378 0.000 1.103 203 N CA -0.700 52.227 53.050 -0.205 0.000 0.848 203 N CB 2.389 40.752 38.487 -0.206 0.000 1.235 203 N HN 0.914 nan 8.380 nan 0.000 0.496 204 V N -1.158 118.530 119.914 -0.377 0.000 2.680 204 V HA 1.049 5.169 4.120 0.000 0.000 0.309 204 V C 0.337 176.099 176.094 -0.554 0.000 1.052 204 V CA -0.387 61.561 62.300 -0.588 0.000 0.908 204 V CB 1.029 32.574 31.823 -0.462 0.000 1.001 204 V HN 0.832 nan 8.190 nan 0.000 0.431 205 G N 2.052 110.177 108.800 -1.126 0.000 2.348 205 G HA2 0.596 4.556 3.960 0.000 0.000 0.296 205 G HA3 0.596 4.556 3.960 0.000 0.000 0.296 205 G C -1.956 172.195 174.900 -1.248 0.000 1.258 205 G CA -0.702 43.787 45.100 -1.018 0.000 0.868 205 G HN 0.725 nan 8.290 nan 0.000 0.488 206 F N -0.137 119.614 119.950 -0.332 0.000 2.579 206 F HA 0.875 5.402 4.527 0.000 0.000 0.324 206 F C 0.538 176.374 175.800 0.059 0.000 1.058 206 F CA -0.827 57.083 58.000 -0.151 0.000 0.944 206 F CB 2.620 41.410 39.000 -0.350 0.000 1.245 206 F HN 0.549 nan 8.300 nan 0.000 0.477 207 S N 0.519 116.317 115.700 0.163 0.000 2.533 207 S HA 0.897 5.367 4.470 0.000 0.000 0.271 207 S C -1.475 173.089 174.600 -0.061 0.000 1.143 207 S CA -0.259 57.935 58.200 -0.010 0.000 0.891 207 S CB 1.375 64.428 63.200 -0.244 0.000 1.105 207 S HN 1.111 nan 8.310 nan 0.000 0.468 208 A N 1.901 124.669 122.820 -0.086 0.000 2.593 208 A HA 1.040 5.360 4.320 0.000 0.000 0.290 208 A C -1.034 176.466 177.584 -0.140 0.000 1.126 208 A CA -0.229 51.687 52.037 -0.202 0.000 0.695 208 A CB 1.242 19.988 19.000 -0.422 0.000 1.290 208 A HN 1.864 nan 8.150 nan 0.000 0.414 209 A N -0.195 122.510 122.820 -0.191 0.000 2.589 209 A HA 0.853 5.173 4.320 0.000 0.000 0.296 209 A C -0.236 177.369 177.584 0.035 0.000 1.062 209 A CA 0.205 52.214 52.037 -0.047 0.000 0.686 209 A CB 0.880 19.868 19.000 -0.020 0.000 1.282 209 A HN 2.071 nan 8.150 nan 0.000 0.404 210 T N -0.756 113.854 114.554 0.093 0.000 2.937 210 T HA 0.722 5.072 4.350 0.000 0.000 0.283 210 T C 0.840 175.571 174.700 0.052 0.000 1.012 210 T CA -0.094 62.103 62.100 0.162 0.000 0.997 210 T CB 0.994 69.989 68.868 0.212 0.000 1.136 210 T HN 1.948 nan 8.240 nan 0.000 0.551 211 G N 0.301 109.148 108.800 0.078 0.000 2.257 211 G HA2 0.198 4.158 3.960 0.000 0.000 0.235 211 G HA3 0.198 4.158 3.960 0.000 0.000 0.235 211 G C -0.328 174.522 174.900 -0.084 0.000 1.225 211 G CA -0.099 45.000 45.100 -0.001 0.000 0.878 211 G HN 0.929 nan 8.290 nan 0.000 0.505 212 D N 2.168 122.464 120.400 -0.174 0.000 2.304 212 D HA 0.321 4.961 4.640 0.000 0.000 0.250 212 D C -1.033 175.078 176.300 -0.314 0.000 1.107 212 D CA -1.601 52.253 54.000 -0.243 0.000 0.885 212 D CB 1.484 42.176 40.800 -0.179 0.000 1.192 212 D HN 0.057 nan 8.370 nan 0.000 0.436 213 P HA -0.197 nan 4.420 nan 0.000 0.216 213 P C 1.200 178.391 177.300 -0.181 0.000 1.150 213 P CA 1.253 63.931 63.100 -0.702 0.000 0.843 213 P CB 0.002 31.290 31.700 -0.686 0.000 0.787 214 S N -1.096 114.525 115.700 -0.132 0.000 2.440 214 S HA -0.144 4.326 4.470 0.000 0.000 0.240 214 S C 2.135 176.743 174.600 0.014 0.000 1.014 214 S CA 1.505 59.681 58.200 -0.040 0.000 0.980 214 S CB -1.840 61.337 63.200 -0.039 0.000 0.775 214 S HN 0.256 nan 8.310 nan 0.000 0.499 215 G N 0.837 109.652 108.800 0.025 0.000 2.813 215 G HA2 0.139 4.099 3.960 0.000 0.000 0.209 215 G HA3 0.139 4.099 3.960 0.000 0.000 0.209 215 G C 0.406 175.402 174.900 0.160 0.000 1.150 215 G CA -0.162 44.987 45.100 0.081 0.000 0.785 215 G HN 0.569 nan 8.290 nan 0.000 0.535 216 K N -0.675 119.865 120.400 0.233 0.000 3.077 216 K HA -0.154 4.166 4.320 0.000 0.000 0.264 216 K C -0.544 176.167 176.600 0.185 0.000 1.008 216 K CA 0.665 57.112 56.287 0.266 0.000 0.740 216 K CB -0.831 31.748 32.500 0.132 0.000 1.273 216 K HN 0.306 nan 8.250 nan 0.000 0.477 217 Q N 0.184 120.147 119.800 0.270 0.000 2.695 217 Q HA 0.192 4.532 4.340 0.000 0.000 0.246 217 Q C 0.321 176.256 176.000 -0.109 0.000 0.961 217 Q CA -0.216 55.592 55.803 0.008 0.000 0.708 217 Q CB 1.241 29.982 28.738 0.005 0.000 1.282 217 Q HN 0.194 nan 8.270 nan 0.000 0.482 218 R N 0.461 120.588 120.500 -0.622 0.000 2.241 218 R HA -0.081 4.259 4.340 0.000 0.000 0.224 218 R C 0.865 176.898 176.300 -0.443 0.000 1.101 218 R CA 0.904 56.431 56.100 -0.955 0.000 0.995 218 R CB 0.309 29.918 30.300 -1.150 0.000 0.870 218 R HN 0.308 nan 8.270 nan 0.000 0.463 219 N N 0.561 119.047 118.700 -0.357 0.000 2.463 219 N HA 0.001 4.741 4.740 0.000 0.000 0.181 219 N C -0.033 175.490 175.510 0.021 0.000 1.078 219 N CA 0.472 53.360 53.050 -0.270 0.000 0.902 219 N CB 0.313 38.613 38.487 -0.312 0.000 0.970 219 N HN 0.115 nan 8.380 nan 0.000 0.451 220 A N 0.451 123.283 122.820 0.019 0.000 3.026 220 A HA 0.354 4.674 4.320 0.000 0.000 0.272 220 A C 0.459 178.160 177.584 0.195 0.000 1.782 220 A CA 0.165 52.270 52.037 0.114 0.000 1.451 220 A CB -0.532 18.542 19.000 0.124 0.000 1.081 220 A HN 0.081 nan 8.150 nan 0.000 0.611 221 T N 0.259 114.949 114.554 0.226 0.000 2.769 221 T HA 0.631 4.981 4.350 0.000 0.000 0.306 221 T C -1.457 173.331 174.700 0.148 0.000 1.400 221 T CA 0.013 62.248 62.100 0.226 0.000 1.007 221 T CB 1.310 70.340 68.868 0.270 0.000 1.392 221 T HN 0.884 nan 8.240 nan 0.000 0.500 222 E N -0.441 119.791 120.200 0.052 0.000 2.427 222 E HA 0.478 4.828 4.350 0.000 0.000 0.279 222 E C -1.246 175.202 176.600 -0.255 0.000 1.120 222 E CA -1.111 55.223 56.400 -0.111 0.000 0.869 222 E CB 0.542 30.165 29.700 -0.128 0.000 1.393 222 E HN 0.728 nan 8.360 nan 0.000 0.443 223 T N -1.672 112.705 114.554 -0.295 0.000 2.902 223 T HA 0.541 4.891 4.350 0.000 0.000 0.280 223 T C -0.470 173.910 174.700 -0.533 0.000 0.992 223 T CA -0.502 61.440 62.100 -0.264 0.000 1.015 223 T CB 0.703 69.509 68.868 -0.104 0.000 1.044 223 T HN 0.587 nan 8.240 nan 0.000 0.520 224 H N 0.007 119.092 119.070 0.026 0.000 2.538 224 H HA 0.341 4.897 4.556 0.000 0.000 0.239 224 H C -1.165 174.145 175.328 -0.029 0.000 1.401 224 H CA -0.816 55.229 56.048 -0.006 0.000 1.499 224 H CB 0.269 30.019 29.762 -0.020 0.000 1.624 224 H HN 0.564 nan 8.280 nan 0.000 0.524 225 D N 2.231 122.676 120.400 0.074 0.000 2.177 225 D HA 0.223 4.863 4.640 0.000 0.000 0.247 225 D C 0.232 176.562 176.300 0.049 0.000 1.063 225 D CA -0.403 53.623 54.000 0.043 0.000 0.867 225 D CB 2.140 42.974 40.800 0.057 0.000 1.168 225 D HN 0.304 nan 8.370 nan 0.000 0.445 226 I N 3.012 123.552 120.570 -0.050 0.000 2.330 226 I HA 0.049 4.219 4.170 0.000 0.000 0.289 226 I C 1.104 177.317 176.117 0.160 0.000 1.001 226 I CA -0.497 60.764 61.300 -0.064 0.000 1.193 226 I CB 1.649 39.363 38.000 -0.478 0.000 1.345 226 I HN 0.199 nan 8.210 nan 0.000 0.461 227 L N 4.049 125.390 121.223 0.196 0.000 2.162 227 L HA 0.093 4.433 4.340 0.000 0.000 0.205 227 L C 1.023 178.025 176.870 0.220 0.000 1.086 227 L CA 1.000 55.962 54.840 0.203 0.000 0.778 227 L CB -0.981 41.148 42.059 0.116 0.000 0.928 227 L HN 0.741 nan 8.230 nan 0.000 0.446 228 S N -3.083 112.773 115.700 0.261 0.000 2.588 228 S HA 0.562 5.032 4.470 0.000 0.000 0.269 228 S C -1.999 172.907 174.600 0.510 0.000 1.157 228 S CA -0.738 57.593 58.200 0.219 0.000 0.824 228 S CB 2.557 65.835 63.200 0.130 0.000 1.126 228 S HN 0.141 nan 8.310 nan 0.000 0.464 229 W N 1.826 123.299 121.300 0.289 0.000 3.827 229 W HA 0.618 5.279 4.660 0.000 0.000 0.307 229 W C -1.549 175.237 176.519 0.445 0.000 1.204 229 W CA -0.250 57.395 57.345 0.499 0.000 1.250 229 W CB 1.228 31.130 29.460 0.738 0.000 1.281 229 W HN 1.244 nan 8.180 nan 0.000 0.494 230 S N 4.766 120.648 115.700 0.302 0.000 2.542 230 S HA 0.892 5.362 4.470 0.000 0.000 0.293 230 S C -1.560 172.879 174.600 -0.269 0.000 1.089 230 S CA -0.606 57.527 58.200 -0.111 0.000 0.961 230 S CB 2.609 65.787 63.200 -0.036 0.000 1.062 230 S HN 0.640 nan 8.310 nan 0.000 0.483 231 F N 1.039 120.443 119.950 -0.911 0.000 2.591 231 F HA 0.738 5.265 4.527 0.000 0.000 0.309 231 F C -0.741 174.640 175.800 -0.698 0.000 1.098 231 F CA -0.077 57.400 58.000 -0.872 0.000 0.937 231 F CB 2.174 40.257 39.000 -1.529 0.000 1.250 231 F HN 0.831 nan 8.300 nan 0.000 0.447 232 S N 3.774 118.876 115.700 -0.995 0.000 2.546 232 S HA 0.902 5.372 4.470 0.000 0.000 0.272 232 S C -1.698 172.538 174.600 -0.607 0.000 1.140 232 S CA -0.085 57.770 58.200 -0.573 0.000 0.920 232 S CB 1.280 64.285 63.200 -0.324 0.000 1.083 232 S HN 1.268 nan 8.310 nan 0.000 0.476 233 A N 2.743 125.413 122.820 -0.250 0.000 2.486 233 A HA 0.828 5.148 4.320 0.000 0.000 0.300 233 A C -0.822 176.793 177.584 0.053 0.000 1.048 233 A CA -0.608 51.413 52.037 -0.026 0.000 0.696 233 A CB 2.003 21.100 19.000 0.162 0.000 1.278 233 A HN 0.672 nan 8.150 nan 0.000 0.405 234 S N 1.521 117.274 115.700 0.088 0.000 2.733 234 S HA 0.474 4.944 4.470 0.000 0.000 0.307 234 S C -0.970 173.695 174.600 0.109 0.000 1.127 234 S CA -0.273 57.973 58.200 0.076 0.000 1.097 234 S CB 0.589 63.814 63.200 0.041 0.000 1.003 234 S HN 0.615 nan 8.310 nan 0.000 0.477 235 L N 6.533 127.822 121.223 0.110 0.000 2.283 235 L HA 0.455 4.796 4.340 0.000 0.000 0.281 235 L C -2.231 174.692 176.870 0.088 0.000 1.033 235 L CA -2.259 52.654 54.840 0.121 0.000 0.848 235 L CB 1.372 43.510 42.059 0.132 0.000 1.226 235 L HN 0.334 nan 8.230 nan 0.000 0.429 236 P HA 0.221 nan 4.420 nan 0.000 0.269 236 P C 0.203 177.539 177.300 0.060 0.000 1.252 236 P CA 0.682 63.818 63.100 0.060 0.000 0.780 236 P CB 0.781 32.512 31.700 0.052 0.000 0.829 237 G N 0.000 108.830 108.800 0.049 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 45.127 45.100 0.044 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925