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 2e7q_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.638 176.600 0.064 0.000 0.988 1 K CA 0.000 56.319 56.287 0.054 0.000 0.838 1 K CB 0.000 32.536 32.500 0.060 0.000 1.064 2 T N 2.188 116.777 114.554 0.058 0.000 2.881 2 T HA 0.696 5.046 4.350 0.000 0.000 0.291 2 T C -0.801 173.940 174.700 0.069 0.000 0.990 2 T CA -0.491 61.644 62.100 0.058 0.000 0.976 2 T CB 0.598 69.485 68.868 0.032 0.000 0.970 2 T HN 0.633 nan 8.240 nan 0.000 0.438 3 I N 3.251 123.881 120.570 0.099 0.000 2.648 3 I HA 0.823 4.993 4.170 0.000 0.000 0.304 3 I C -0.601 175.573 176.117 0.095 0.000 1.009 3 I CA -0.145 61.233 61.300 0.129 0.000 1.114 3 I CB 1.498 39.618 38.000 0.201 0.000 1.293 3 I HN 0.721 nan 8.210 nan 0.000 0.449 4 S N 6.140 121.884 115.700 0.073 0.000 2.580 4 S HA 0.596 5.067 4.470 0.000 0.000 0.281 4 S C -1.291 173.265 174.600 -0.073 0.000 1.129 4 S CA -0.750 57.404 58.200 -0.076 0.000 0.862 4 S CB 1.034 64.172 63.200 -0.102 0.000 1.090 4 S HN 0.704 nan 8.310 nan 0.000 0.451 5 F N 0.519 120.330 119.950 -0.233 0.000 2.645 5 F HA 0.884 5.411 4.527 0.000 0.000 0.310 5 F C -1.007 174.537 175.800 -0.427 0.000 1.102 5 F CA -0.839 56.918 58.000 -0.405 0.000 0.952 5 F CB 1.380 39.975 39.000 -0.675 0.000 1.326 5 F HN 0.768 nan 8.300 nan 0.000 0.456 6 N N 0.906 119.447 118.700 -0.265 0.000 2.287 6 N HA 0.617 5.358 4.740 0.000 0.000 0.289 6 N C -2.359 172.906 175.510 -0.409 0.000 1.066 6 N CA -0.556 52.352 53.050 -0.237 0.000 0.841 6 N CB 1.690 40.087 38.487 -0.150 0.000 1.599 6 N HN 0.620 nan 8.380 nan 0.000 0.476 7 F N 1.904 121.865 119.950 0.018 0.000 2.496 7 F HA 0.421 4.948 4.527 0.000 0.000 0.341 7 F C 1.079 176.758 175.800 -0.203 0.000 1.134 7 F CA -0.687 57.238 58.000 -0.125 0.000 0.968 7 F CB 1.570 40.418 39.000 -0.254 0.000 1.205 7 F HN 0.575 nan 8.300 nan 0.000 0.436 8 N N 1.896 120.581 118.700 -0.025 0.000 2.467 8 N HA -0.001 4.739 4.740 0.000 0.000 0.184 8 N C -0.117 175.317 175.510 -0.126 0.000 1.106 8 N CA 0.101 53.126 53.050 -0.042 0.000 0.892 8 N CB 0.308 38.791 38.487 -0.007 0.000 0.969 8 N HN 0.559 nan 8.380 nan 0.000 0.454 9 Q N -0.402 119.223 119.800 -0.291 0.000 2.900 9 Q HA 0.172 4.512 4.340 0.000 0.000 0.297 9 Q C -1.916 173.650 176.000 -0.723 0.000 0.889 9 Q CA -0.578 54.971 55.803 -0.424 0.000 0.777 9 Q CB 0.435 29.060 28.738 -0.187 0.000 1.518 9 Q HN -0.098 nan 8.270 nan 0.000 0.430 10 F N 0.766 120.568 119.950 -0.248 0.000 2.522 10 F HA 0.646 5.173 4.527 0.000 0.000 0.324 10 F C 0.327 175.856 175.800 -0.452 0.000 1.077 10 F CA -0.453 57.357 58.000 -0.318 0.000 0.944 10 F CB 1.497 40.392 39.000 -0.174 0.000 1.175 10 F HN 0.368 nan 8.300 nan 0.000 0.468 11 H N 0.254 119.480 119.070 0.261 0.000 2.679 11 H HA 0.262 4.818 4.556 0.000 0.000 0.367 11 H C -0.755 174.649 175.328 0.126 0.000 1.162 11 H CA -1.073 55.073 56.048 0.163 0.000 1.181 11 H CB 1.564 31.410 29.762 0.140 0.000 1.693 11 H HN 0.455 nan 8.280 nan 0.000 0.538 12 Q N 1.889 121.820 119.800 0.219 0.000 2.398 12 Q HA -0.105 4.235 4.340 0.000 0.000 0.329 12 Q C -0.345 175.726 176.000 0.119 0.000 1.079 12 Q CA 0.427 56.307 55.803 0.129 0.000 1.041 12 Q CB -0.288 28.509 28.738 0.100 0.000 1.084 12 Q HN 0.727 nan 8.270 nan 0.000 0.386 13 N N 1.013 119.761 118.700 0.079 0.000 2.650 13 N HA -0.284 4.456 4.740 0.000 0.000 0.300 13 N C -1.182 174.386 175.510 0.096 0.000 1.197 13 N CA 0.919 54.008 53.050 0.064 0.000 0.746 13 N CB -0.482 38.031 38.487 0.044 0.000 0.976 13 N HN 0.625 nan 8.380 nan 0.000 0.558 14 E N 0.708 120.976 120.200 0.113 0.000 2.313 14 E HA 0.206 4.556 4.350 0.000 0.000 0.272 14 E C 0.610 177.280 176.600 0.116 0.000 1.038 14 E CA -0.480 56.020 56.400 0.167 0.000 0.863 14 E CB 0.752 30.587 29.700 0.226 0.000 1.060 14 E HN 0.439 nan 8.360 nan 0.000 0.402 15 E N 1.950 122.223 120.200 0.122 0.000 2.051 15 E HA -0.172 4.178 4.350 0.000 0.000 0.192 15 E C 0.824 177.442 176.600 0.030 0.000 0.991 15 E CA 0.951 57.389 56.400 0.063 0.000 0.799 15 E CB 0.128 29.863 29.700 0.057 0.000 0.748 15 E HN 0.544 nan 8.360 nan 0.000 0.449 16 Q N 0.028 119.884 119.800 0.092 0.000 2.253 16 Q HA 0.195 4.535 4.340 0.000 0.000 0.210 16 Q C -0.089 175.916 176.000 0.008 0.000 0.907 16 Q CA 0.302 56.105 55.803 -0.000 0.000 0.948 16 Q CB 0.315 29.142 28.738 0.150 0.000 1.033 16 Q HN 0.246 nan 8.270 nan 0.000 0.471 17 L N 0.464 121.701 121.223 0.022 0.000 2.386 17 L HA 0.432 4.772 4.340 0.000 0.000 0.271 17 L C -0.452 176.397 176.870 -0.036 0.000 0.993 17 L CA -0.800 54.041 54.840 0.002 0.000 0.819 17 L CB 2.068 44.109 42.059 -0.030 0.000 1.294 17 L HN -0.274 nan 8.230 nan 0.000 0.414 18 K N 2.905 123.280 120.400 -0.042 0.000 2.316 18 K HA 0.505 4.825 4.320 0.000 0.000 0.267 18 K C -1.054 175.524 176.600 -0.037 0.000 1.025 18 K CA -0.397 55.861 56.287 -0.047 0.000 0.896 18 K CB 0.895 33.360 32.500 -0.058 0.000 1.124 18 K HN 0.208 nan 8.250 nan 0.000 0.451 19 L N 3.099 124.299 121.223 -0.039 0.000 2.334 19 L HA 0.408 4.748 4.340 0.000 0.000 0.277 19 L C -0.190 176.663 176.870 -0.029 0.000 1.075 19 L CA 0.085 54.901 54.840 -0.041 0.000 0.804 19 L CB 1.331 43.361 42.059 -0.048 0.000 1.174 19 L HN 0.586 nan 8.230 nan 0.000 0.438 20 Q N 3.260 123.047 119.800 -0.022 0.000 2.372 20 Q HA 0.606 4.946 4.340 0.000 0.000 0.273 20 Q C -0.285 175.704 176.000 -0.019 0.000 1.078 20 Q CA -0.928 54.865 55.803 -0.018 0.000 0.806 20 Q CB 2.646 31.378 28.738 -0.009 0.000 1.332 20 Q HN 0.431 nan 8.270 nan 0.000 0.435 21 R N 0.691 121.179 120.500 -0.020 0.000 3.923 21 R HA -0.225 4.115 4.340 0.000 0.000 0.400 21 R C 0.323 176.612 176.300 -0.018 0.000 0.241 21 R CA 1.757 57.845 56.100 -0.021 0.000 1.284 21 R CB -1.486 28.799 30.300 -0.024 0.000 1.006 21 R HN 0.840 nan 8.270 nan 0.000 0.559 22 D N 1.633 122.024 120.400 -0.015 0.000 2.371 22 D HA 0.148 4.788 4.640 0.000 0.000 0.221 22 D C 0.456 176.749 176.300 -0.012 0.000 0.986 22 D CA 1.040 55.035 54.000 -0.008 0.000 0.899 22 D CB -0.259 40.541 40.800 0.001 0.000 0.902 22 D HN 0.543 nan 8.370 nan 0.000 0.530 23 A N 1.434 124.241 122.820 -0.023 0.000 2.524 23 A HA 0.322 4.642 4.320 0.000 0.000 0.250 23 A C 0.708 178.266 177.584 -0.044 0.000 1.078 23 A CA 0.019 52.031 52.037 -0.040 0.000 0.761 23 A CB -0.016 18.952 19.000 -0.053 0.000 1.012 23 A HN 0.276 nan 8.150 nan 0.000 0.500 24 R N 1.397 121.867 120.500 -0.050 0.000 2.799 24 R HA 0.769 5.109 4.340 0.000 0.000 0.270 24 R C -1.676 174.590 176.300 -0.057 0.000 1.010 24 R CA -0.925 55.151 56.100 -0.040 0.000 0.916 24 R CB 1.209 31.500 30.300 -0.014 0.000 1.228 24 R HN 0.406 nan 8.270 nan 0.000 0.469 25 I N 2.693 123.244 120.570 -0.033 0.000 2.354 25 I HA 0.203 4.373 4.170 0.000 0.000 0.286 25 I C 0.277 176.408 176.117 0.022 0.000 1.007 25 I CA -0.828 60.461 61.300 -0.017 0.000 1.167 25 I CB 1.924 39.928 38.000 0.006 0.000 1.320 25 I HN 0.872 nan 8.210 nan 0.000 0.458 26 S N 3.390 119.106 115.700 0.028 0.000 2.576 26 S HA -0.002 4.468 4.470 0.000 0.000 0.272 26 S C 1.378 176.013 174.600 0.058 0.000 1.352 26 S CA -0.104 58.120 58.200 0.039 0.000 1.021 26 S CB 1.121 64.344 63.200 0.038 0.000 0.887 26 S HN 0.771 nan 8.310 nan 0.000 0.542 27 S N 0.729 116.461 115.700 0.054 0.000 2.447 27 S HA -0.171 4.299 4.470 0.000 0.000 0.233 27 S C 1.165 175.809 174.600 0.074 0.000 1.006 27 S CA 0.831 59.069 58.200 0.064 0.000 0.957 27 S CB -0.850 62.380 63.200 0.050 0.000 0.773 27 S HN 0.939 nan 8.310 nan 0.000 0.507 28 N N 0.677 119.417 118.700 0.066 0.000 2.376 28 N HA 0.266 5.006 4.740 0.000 0.000 0.249 28 N C 0.639 176.195 175.510 0.077 0.000 1.140 28 N CA 0.744 53.835 53.050 0.069 0.000 0.870 28 N CB -0.195 38.323 38.487 0.052 0.000 1.124 28 N HN 0.595 nan 8.380 nan 0.000 0.505 29 S N -1.830 113.926 115.700 0.092 0.000 2.857 29 S HA -0.191 4.279 4.470 0.000 0.000 0.268 29 S C 0.190 174.873 174.600 0.138 0.000 1.297 29 S CA 1.005 59.259 58.200 0.090 0.000 1.280 29 S CB -2.500 nan 63.200 nan 0.000 1.562 29 S HN 1.023 nan 8.310 nan 0.000 0.661 30 V N 0.631 120.619 119.914 0.124 0.000 2.743 30 V HA 0.870 4.990 4.120 0.000 0.000 0.301 30 V C 0.283 176.431 176.094 0.091 0.000 1.057 30 V CA -0.509 61.885 62.300 0.156 0.000 1.006 30 V CB 1.664 33.542 31.823 0.093 0.000 1.024 30 V HN 1.257 nan 8.190 nan 0.000 0.473 31 L N 5.040 126.272 121.223 0.014 0.000 2.261 31 L HA 0.524 4.864 4.340 0.000 0.000 0.289 31 L C 0.099 176.872 176.870 -0.162 0.000 1.059 31 L CA 0.294 54.978 54.840 -0.259 0.000 0.816 31 L CB 0.352 41.936 42.059 -0.792 0.000 1.191 31 L HN 0.829 nan 8.230 nan 0.000 0.431 32 E N 6.009 126.148 120.200 -0.101 0.000 2.014 32 E HA 0.143 4.493 4.350 0.000 0.000 0.275 32 E C 0.758 177.328 176.600 -0.049 0.000 0.997 32 E CA -0.227 56.145 56.400 -0.047 0.000 0.804 32 E CB 1.129 30.823 29.700 -0.010 0.000 1.090 32 E HN 0.736 nan 8.360 nan 0.000 0.401 33 L N 1.728 122.926 121.223 -0.042 0.000 2.046 33 L HA -0.098 4.242 4.340 0.000 0.000 0.208 33 L C 1.532 178.406 176.870 0.007 0.000 1.077 33 L CA 1.202 56.022 54.840 -0.033 0.000 0.747 33 L CB -0.453 41.588 42.059 -0.030 0.000 0.896 33 L HN 0.496 nan 8.230 nan 0.000 0.432 34 T N -3.033 111.562 114.554 0.068 0.000 2.940 34 T HA 0.294 4.644 4.350 0.000 0.000 0.288 34 T C -0.200 174.547 174.700 0.077 0.000 1.033 34 T CA -0.945 61.206 62.100 0.085 0.000 1.033 34 T CB 2.065 71.040 68.868 0.179 0.000 1.079 34 T HN -0.082 nan 8.240 nan 0.000 0.496 35 K N 0.800 121.242 120.400 0.070 0.000 2.489 35 K HA 0.375 4.695 4.320 0.000 0.000 0.278 35 K C -1.084 175.558 176.600 0.071 0.000 1.000 35 K CA -0.114 56.212 56.287 0.064 0.000 1.012 35 K CB 0.171 32.712 32.500 0.069 0.000 0.903 35 K HN 0.508 nan 8.250 nan 0.000 0.485 36 V N 4.565 124.511 119.914 0.053 0.000 2.559 36 V HA 0.154 4.274 4.120 0.000 0.000 0.289 36 V C -0.698 175.420 176.094 0.040 0.000 1.036 36 V CA -1.129 61.198 62.300 0.044 0.000 0.887 36 V CB 1.248 33.087 31.823 0.027 0.000 1.022 36 V HN 0.552 nan 8.190 nan 0.000 0.442 37 V N 1.437 121.379 119.914 0.047 0.000 2.347 37 V HA 0.613 4.733 4.120 0.000 0.000 0.280 37 V C 0.319 176.434 176.094 0.035 0.000 1.021 37 V CA -0.229 62.095 62.300 0.041 0.000 0.847 37 V CB 0.625 32.476 31.823 0.048 0.000 0.990 37 V HN 0.981 nan 8.190 nan 0.000 0.444 38 N N 3.878 122.594 118.700 0.028 0.000 2.756 38 N HA -0.170 4.570 4.740 0.000 0.000 0.248 38 N C 1.039 176.561 175.510 0.020 0.000 1.062 38 N CA 0.488 53.552 53.050 0.023 0.000 0.696 38 N CB -1.216 37.286 38.487 0.025 0.000 0.946 38 N HN 1.911 nan 8.380 nan 0.000 0.548 39 G N -1.838 106.970 108.800 0.014 0.000 2.175 39 G HA2 -0.315 3.645 3.960 0.000 0.000 0.265 39 G HA3 -0.315 3.645 3.960 0.000 0.000 0.265 39 G C 0.017 174.911 174.900 -0.009 0.000 0.979 39 G CA 0.532 45.634 45.100 0.002 0.000 0.663 39 G HN 0.492 nan 8.290 nan 0.000 0.533 40 V N 1.896 121.816 119.914 0.010 0.000 2.531 40 V HA 0.560 4.680 4.120 0.000 0.000 0.301 40 V C -1.878 174.237 176.094 0.035 0.000 1.034 40 V CA -1.762 60.545 62.300 0.011 0.000 0.865 40 V CB 2.388 34.254 31.823 0.072 0.000 0.995 40 V HN 0.162 nan 8.190 nan 0.000 0.424 41 P HA 0.245 nan 4.420 nan 0.000 0.276 41 P C -0.266 177.118 177.300 0.140 0.000 1.230 41 P CA 0.144 63.278 63.100 0.056 0.000 0.776 41 P CB 1.179 32.882 31.700 0.005 0.000 0.888 42 T N 0.418 115.070 114.554 0.163 0.000 2.948 42 T HA 0.588 4.939 4.350 0.000 0.000 0.285 42 T C 0.230 175.124 174.700 0.324 0.000 1.019 42 T CA -0.715 61.523 62.100 0.230 0.000 1.013 42 T CB 0.877 69.882 68.868 0.228 0.000 1.117 42 T HN 0.508 nan 8.240 nan 0.000 0.533 43 W N 1.213 122.540 121.300 0.045 0.000 1.998 43 W HA 0.471 5.131 4.660 0.000 0.000 0.441 43 W C 0.380 176.903 176.519 0.007 0.000 1.859 43 W CA -1.302 56.055 57.345 0.020 0.000 2.071 43 W CB -1.554 27.901 29.460 -0.008 0.000 1.474 43 W HN 0.870 nan 8.180 nan 0.000 0.734 44 N N -0.032 118.518 118.700 -0.250 0.000 2.716 44 N HA -0.244 4.496 4.740 0.000 0.000 0.250 44 N C -1.164 174.253 175.510 -0.156 0.000 1.033 44 N CA 1.237 54.038 53.050 -0.416 0.000 0.727 44 N CB -1.286 36.716 38.487 -0.807 0.000 0.950 44 N HN 0.713 nan 8.380 nan 0.000 0.541 45 S N -0.684 114.987 115.700 -0.048 0.000 2.513 45 S HA 0.832 5.302 4.470 0.000 0.000 0.299 45 S C -0.765 173.821 174.600 -0.023 0.000 1.087 45 S CA 0.071 58.266 58.200 -0.010 0.000 1.012 45 S CB 1.590 64.822 63.200 0.052 0.000 1.044 45 S HN 0.246 nan 8.310 nan 0.000 0.485 46 T N 2.458 116.995 114.554 -0.028 0.000 3.105 46 T HA 0.715 5.065 4.350 0.000 0.000 0.321 46 T C -0.463 174.221 174.700 -0.027 0.000 1.135 46 T CA -0.649 61.429 62.100 -0.035 0.000 1.053 46 T CB 1.506 70.348 68.868 -0.044 0.000 1.133 46 T HN 0.973 nan 8.240 nan 0.000 0.463 47 G N 1.910 110.694 108.800 -0.027 0.000 2.720 47 G HA2 0.758 4.718 3.960 0.000 0.000 0.295 47 G HA3 0.758 4.718 3.960 0.000 0.000 0.295 47 G C -1.778 173.117 174.900 -0.009 0.000 1.437 47 G CA -0.945 44.143 45.100 -0.020 0.000 0.886 47 G HN 0.663 nan 8.290 nan 0.000 0.509 48 R N -0.618 119.886 120.500 0.006 0.000 2.808 48 R HA 0.837 5.177 4.340 0.000 0.000 0.272 48 R C -0.935 175.381 176.300 0.026 0.000 0.995 48 R CA -0.911 55.221 56.100 0.055 0.000 0.917 48 R CB 2.572 32.935 30.300 0.105 0.000 1.217 48 R HN 0.868 nan 8.270 nan 0.000 0.471 49 A N 2.355 125.200 122.820 0.041 0.000 2.381 49 A HA 0.640 4.961 4.320 0.000 0.000 0.299 49 A C -1.299 176.285 177.584 -0.000 0.000 1.049 49 A CA -0.675 51.358 52.037 -0.007 0.000 0.715 49 A CB 1.075 20.030 19.000 -0.074 0.000 1.222 49 A HN 0.354 nan 8.150 nan 0.000 0.428 50 L N 1.408 122.631 121.223 0.001 0.000 2.341 50 L HA 0.427 4.767 4.340 0.000 0.000 0.267 50 L C -0.543 176.380 176.870 0.088 0.000 1.009 50 L CA -0.643 54.185 54.840 -0.020 0.000 0.819 50 L CB 1.361 43.379 42.059 -0.068 0.000 1.323 50 L HN 0.813 nan 8.230 nan 0.000 0.425 51 Y N 1.171 121.449 120.300 -0.035 0.000 2.402 51 Y HA 0.285 4.835 4.550 0.000 0.000 0.333 51 Y C 1.259 177.064 175.900 -0.158 0.000 1.076 51 Y CA -0.033 57.968 58.100 -0.165 0.000 1.299 51 Y CB 1.382 39.584 38.460 -0.431 0.000 1.197 51 Y HN 0.789 nan 8.280 nan 0.000 0.517 52 A N 5.979 128.472 122.820 -0.546 0.000 1.929 52 A HA -0.227 4.093 4.320 0.000 0.000 0.221 52 A C 1.135 178.429 177.584 -0.484 0.000 1.211 52 A CA 1.700 53.453 52.037 -0.472 0.000 0.657 52 A CB -0.557 18.186 19.000 -0.429 0.000 0.827 52 A HN 0.740 nan 8.150 nan 0.000 0.462 53 K N 0.103 120.040 120.400 -0.772 0.000 2.098 53 K HA 0.395 4.715 4.320 0.000 0.000 0.261 53 K C -2.687 173.810 176.600 -0.172 0.000 0.987 53 K CA -2.022 54.033 56.287 -0.386 0.000 0.916 53 K CB 0.809 33.123 32.500 -0.310 0.000 1.039 53 K HN 0.230 nan 8.250 nan 0.000 0.455 54 P HA 0.083 nan 4.420 nan 0.000 0.282 54 P C -0.825 176.492 177.300 0.028 0.000 1.249 54 P CA -0.498 62.583 63.100 -0.033 0.000 0.806 54 P CB 1.270 32.944 31.700 -0.044 0.000 0.984 55 V N 1.096 121.033 119.914 0.037 0.000 2.715 55 V HA 0.431 4.551 4.120 0.000 0.000 0.310 55 V C -0.487 175.653 176.094 0.076 0.000 1.054 55 V CA -0.888 61.462 62.300 0.084 0.000 0.928 55 V CB 1.715 33.596 31.823 0.096 0.000 1.007 55 V HN 0.549 nan 8.190 nan 0.000 0.437 56 Q N 2.537 122.396 119.800 0.098 0.000 2.390 56 Q HA 0.408 4.748 4.340 0.000 0.000 0.249 56 Q C 0.562 176.660 176.000 0.163 0.000 0.996 56 Q CA -0.286 55.568 55.803 0.085 0.000 0.899 56 Q CB 1.743 30.510 28.738 0.048 0.000 1.216 56 Q HN 1.027 nan 8.270 nan 0.000 0.465 57 V N 2.769 122.812 119.914 0.216 0.000 3.129 57 V HA 0.207 4.327 4.120 0.000 0.000 0.259 57 V C 0.247 176.622 176.094 0.467 0.000 1.116 57 V CA 0.110 62.614 62.300 0.339 0.000 1.127 57 V CB -0.782 31.250 31.823 0.348 0.000 0.742 57 V HN 0.692 nan 8.190 nan 0.000 0.474 58 W N -0.485 120.882 121.300 0.111 0.000 3.275 58 W HA 0.642 5.302 4.660 0.000 0.000 0.306 58 W C -2.495 174.069 176.519 0.075 0.000 1.259 58 W CA -1.412 55.993 57.345 0.100 0.000 1.194 58 W CB 1.244 30.765 29.460 0.102 0.000 1.375 58 W HN 0.071 nan 8.180 nan 0.000 0.564 59 D N 1.049 121.537 120.400 0.147 0.000 2.381 59 D HA 0.356 4.996 4.640 0.000 0.000 0.235 59 D C 1.164 177.458 176.300 -0.009 0.000 1.068 59 D CA -0.158 53.810 54.000 -0.053 0.000 0.832 59 D CB 2.061 42.879 40.800 0.030 0.000 1.101 59 D HN 0.365 nan 8.370 nan 0.000 0.515 60 S N 1.554 117.094 115.700 -0.266 0.000 2.474 60 S HA -0.124 4.346 4.470 0.000 0.000 0.235 60 S C 1.515 176.137 174.600 0.035 0.000 0.997 60 S CA 0.789 58.934 58.200 -0.092 0.000 0.949 60 S CB -0.174 62.878 63.200 -0.247 0.000 0.766 60 S HN 0.493 nan 8.310 nan 0.000 0.517 61 T N 2.649 117.205 114.554 0.004 0.000 2.809 61 T HA -0.045 4.305 4.350 0.000 0.000 0.260 61 T C 2.213 176.947 174.700 0.057 0.000 1.039 61 T CA 1.859 63.974 62.100 0.025 0.000 1.141 61 T CB -0.721 68.151 68.868 0.005 0.000 0.869 61 T HN 0.833 nan 8.240 nan 0.000 0.437 62 T N -1.450 113.149 114.554 0.074 0.000 3.057 62 T HA 0.389 4.739 4.350 0.000 0.000 0.254 62 T C 1.944 176.717 174.700 0.122 0.000 1.094 62 T CA 0.926 63.077 62.100 0.086 0.000 1.088 62 T CB -0.088 68.828 68.868 0.080 0.000 0.934 62 T HN 0.522 nan 8.240 nan 0.000 0.497 63 G N 1.717 110.629 108.800 0.187 0.000 2.205 63 G HA2 -0.284 3.676 3.960 0.000 0.000 0.261 63 G HA3 -0.284 3.676 3.960 0.000 0.000 0.261 63 G C -0.016 175.028 174.900 0.241 0.000 0.980 63 G CA 0.039 45.286 45.100 0.244 0.000 0.632 63 G HN 0.687 nan 8.290 nan 0.000 0.533 64 N N -0.175 118.649 118.700 0.208 0.000 2.492 64 N HA 0.397 5.137 4.740 0.000 0.000 0.260 64 N C -0.130 175.539 175.510 0.264 0.000 1.215 64 N CA 0.189 53.351 53.050 0.186 0.000 0.923 64 N CB 1.249 39.821 38.487 0.142 0.000 1.092 64 N HN 0.130 nan 8.380 nan 0.000 0.448 65 V N 1.241 121.285 119.914 0.218 0.000 2.628 65 V HA 0.540 4.661 4.120 0.000 0.000 0.306 65 V C 0.210 176.462 176.094 0.264 0.000 1.045 65 V CA -0.933 61.533 62.300 0.277 0.000 0.905 65 V CB 1.534 33.486 31.823 0.215 0.000 0.997 65 V HN 0.766 nan 8.190 nan 0.000 0.436 66 A N 3.201 126.217 122.820 0.327 0.000 2.351 66 A HA 0.670 4.990 4.320 0.000 0.000 0.257 66 A C 0.355 178.163 177.584 0.373 0.000 1.087 66 A CA -0.066 52.157 52.037 0.311 0.000 0.798 66 A CB 0.411 19.610 19.000 0.332 0.000 1.033 66 A HN 0.758 nan 8.150 nan 0.000 0.488 67 S N -0.140 115.711 115.700 0.251 0.000 2.593 67 S HA 0.825 5.295 4.470 0.000 0.000 0.297 67 S C -0.790 173.936 174.600 0.211 0.000 1.112 67 S CA -0.270 58.023 58.200 0.155 0.000 1.043 67 S CB 0.888 64.079 63.200 -0.015 0.000 1.054 67 S HN 0.916 nan 8.310 nan 0.000 0.516 68 F N -0.122 119.879 119.950 0.085 0.000 2.686 68 F HA 0.790 5.317 4.527 0.000 0.000 0.311 68 F C -1.041 174.655 175.800 -0.174 0.000 1.128 68 F CA -0.989 56.940 58.000 -0.119 0.000 0.946 68 F CB 1.303 40.190 39.000 -0.190 0.000 1.336 68 F HN 0.534 nan 8.300 nan 0.000 0.457 69 E N 0.923 121.073 120.200 -0.083 0.000 2.275 69 E HA 0.543 4.893 4.350 0.000 0.000 0.270 69 E C -1.908 174.597 176.600 -0.157 0.000 0.882 69 E CA -0.639 55.684 56.400 -0.128 0.000 0.758 69 E CB 2.300 31.907 29.700 -0.154 0.000 1.195 69 E HN 0.945 nan 8.360 nan 0.000 0.419 70 T N 3.431 117.974 114.554 -0.019 0.000 2.952 70 T HA 0.575 4.925 4.350 0.000 0.000 0.305 70 T C -1.359 173.429 174.700 0.145 0.000 1.064 70 T CA -0.589 61.564 62.100 0.089 0.000 1.008 70 T CB 0.909 69.950 68.868 0.289 0.000 1.078 70 T HN 0.486 nan 8.240 nan 0.000 0.459 71 R N 2.749 123.401 120.500 0.254 0.000 2.686 71 R HA 0.804 5.144 4.340 0.000 0.000 0.286 71 R C -1.222 175.362 176.300 0.472 0.000 0.969 71 R CA -0.756 55.451 56.100 0.178 0.000 0.898 71 R CB 1.718 32.052 30.300 0.058 0.000 1.183 71 R HN 0.657 nan 8.270 nan 0.000 0.456 72 F N -2.017 118.069 119.950 0.226 0.000 2.686 72 F HA 0.667 5.194 4.527 0.000 0.000 0.311 72 F C -1.210 174.641 175.800 0.085 0.000 1.128 72 F CA -0.985 57.172 58.000 0.261 0.000 0.946 72 F CB 1.803 41.014 39.000 0.352 0.000 1.336 72 F HN 0.209 nan 8.300 nan 0.000 0.457 73 S N 1.607 117.474 115.700 0.279 0.000 2.532 73 S HA 0.793 5.263 4.470 0.000 0.000 0.299 73 S C -1.262 173.430 174.600 0.153 0.000 1.105 73 S CA -0.602 57.618 58.200 0.034 0.000 1.018 73 S CB 1.391 64.583 63.200 -0.013 0.000 1.021 73 S HN 0.732 nan 8.310 nan 0.000 0.483 74 F N -0.009 119.951 119.950 0.016 0.000 2.664 74 F HA 0.924 5.451 4.527 0.000 0.000 0.329 74 F C -0.407 175.384 175.800 -0.014 0.000 1.090 74 F CA -1.179 56.817 58.000 -0.007 0.000 0.978 74 F CB 1.284 40.268 39.000 -0.027 0.000 1.378 74 F HN 0.435 nan 8.300 nan 0.000 0.495 75 S N 1.010 116.964 115.700 0.424 0.000 2.572 75 S HA 0.735 5.205 4.470 0.000 0.000 0.274 75 S C -1.559 173.220 174.600 0.299 0.000 1.150 75 S CA -0.595 57.777 58.200 0.287 0.000 0.944 75 S CB 0.857 64.125 63.200 0.113 0.000 1.071 75 S HN 0.661 nan 8.310 nan 0.000 0.479 76 I N 4.265 125.006 120.570 0.284 0.000 2.411 76 I HA 0.455 4.625 4.170 0.000 0.000 0.284 76 I C -0.071 176.072 176.117 0.043 0.000 1.012 76 I CA -0.606 60.754 61.300 0.100 0.000 1.119 76 I CB 1.693 39.781 38.000 0.147 0.000 1.261 76 I HN 0.495 nan 8.210 nan 0.000 0.448 77 R N 5.894 126.371 120.500 -0.039 0.000 2.338 77 R HA 0.410 4.750 4.340 0.000 0.000 0.317 77 R C -0.823 175.415 176.300 -0.104 0.000 0.968 77 R CA -0.413 55.654 56.100 -0.055 0.000 0.849 77 R CB 1.082 31.345 30.300 -0.062 0.000 1.128 77 R HN 0.556 nan 8.270 nan 0.000 0.448 78 Q N 5.460 125.206 119.800 -0.089 0.000 2.506 78 Q HA 0.220 4.560 4.340 0.000 0.000 0.242 78 Q C -1.870 174.023 176.000 -0.178 0.000 1.060 78 Q CA -1.930 53.806 55.803 -0.111 0.000 0.826 78 Q CB 1.970 30.688 28.738 -0.033 0.000 1.169 78 Q HN 0.573 nan 8.270 nan 0.000 0.521 79 P HA -0.100 nan 4.420 nan 0.000 0.219 79 P C -0.548 176.487 177.300 -0.443 0.000 1.150 79 P CA 1.009 63.791 63.100 -0.531 0.000 0.814 79 P CB 0.344 31.474 31.700 -0.951 0.000 0.787 80 F N 0.078 120.018 119.950 -0.018 0.000 2.325 80 F HA 0.336 4.864 4.527 0.000 0.000 0.369 80 F C -1.277 174.515 175.800 -0.015 0.000 1.095 80 F CA -3.029 54.956 58.000 -0.025 0.000 1.082 80 F CB 0.422 39.394 39.000 -0.047 0.000 1.289 80 F HN -0.096 nan 8.300 nan 0.000 0.462 81 P HA -0.122 nan 4.420 nan 0.000 0.217 81 P C 0.048 177.406 177.300 0.098 0.000 1.150 81 P CA 1.151 64.307 63.100 0.093 0.000 0.832 81 P CB 0.550 32.287 31.700 0.062 0.000 0.787 82 R N 0.175 120.730 120.500 0.092 0.000 2.589 82 R HA 0.306 4.647 4.340 0.000 0.000 0.293 82 R C -1.593 174.718 176.300 0.017 0.000 0.963 82 R CA -1.833 54.306 56.100 0.066 0.000 0.905 82 R CB 1.456 31.782 30.300 0.043 0.000 1.144 82 R HN 0.017 nan 8.270 nan 0.000 0.459 83 P HA -0.030 nan 4.420 nan 0.000 0.230 83 P C -0.747 176.740 177.300 0.311 0.000 1.168 83 P CA 1.027 64.212 63.100 0.142 0.000 0.793 83 P CB 0.542 32.354 31.700 0.187 0.000 0.851 84 H N -3.740 115.398 119.070 0.114 0.000 3.069 84 H HA 0.322 4.878 4.556 0.000 0.000 0.294 84 H C -3.502 171.938 175.328 0.187 0.000 1.144 84 H CA -1.944 54.196 56.048 0.153 0.000 1.579 84 H CB -0.341 29.545 29.762 0.207 0.000 2.174 84 H HN -0.187 nan 8.280 nan 0.000 0.456 85 P HA 0.559 nan 4.420 nan 0.000 0.272 85 P C -0.718 176.739 177.300 0.261 0.000 1.230 85 P CA 0.211 63.422 63.100 0.183 0.000 0.788 85 P CB 0.914 32.696 31.700 0.137 0.000 0.949 86 A N 1.014 123.953 122.820 0.198 0.000 2.599 86 A HA 0.434 4.754 4.320 0.000 0.000 0.294 86 A C -0.677 177.032 177.584 0.208 0.000 1.055 86 A CA -0.317 51.825 52.037 0.175 0.000 0.683 86 A CB 0.587 19.516 19.000 -0.119 0.000 1.278 86 A HN 0.431 nan 8.150 nan 0.000 0.412 87 D N -0.488 120.041 120.400 0.215 0.000 2.469 87 D HA 0.456 5.096 4.640 0.000 0.000 0.240 87 D C 0.737 177.293 176.300 0.427 0.000 1.087 87 D CA 1.427 55.554 54.000 0.211 0.000 0.876 87 D CB 1.011 41.812 40.800 0.002 0.000 1.160 87 D HN 1.434 nan 8.370 nan 0.000 0.497 88 G N -0.022 109.047 108.800 0.449 0.000 2.347 88 G HA2 0.302 4.262 3.960 0.000 0.000 0.341 88 G HA3 0.302 4.262 3.960 0.000 0.000 0.341 88 G C -1.897 173.089 174.900 0.144 0.000 1.287 88 G CA -0.646 44.725 45.100 0.451 0.000 0.984 88 G HN 0.291 nan 8.290 nan 0.000 0.526 89 L N -1.823 119.442 121.223 0.070 0.000 2.327 89 L HA 1.021 5.361 4.340 0.000 0.000 0.258 89 L C 0.143 176.958 176.870 -0.092 0.000 1.024 89 L CA -1.196 53.608 54.840 -0.059 0.000 0.825 89 L CB 1.930 43.971 42.059 -0.030 0.000 1.386 89 L HN 1.963 nan 8.230 nan 0.000 0.417 90 V N -1.301 118.588 119.914 -0.042 0.000 3.114 90 V HA 0.700 4.820 4.120 0.000 0.000 0.308 90 V C -1.307 174.928 176.094 0.234 0.000 1.168 90 V CA -0.607 61.718 62.300 0.042 0.000 1.015 90 V CB 1.838 33.528 31.823 -0.221 0.000 1.050 90 V HN 0.990 nan 8.190 nan 0.000 0.433 91 F N 5.306 125.341 119.950 0.141 0.000 2.436 91 F HA 0.932 5.459 4.527 0.000 0.000 0.340 91 F C -0.956 174.904 175.800 0.099 0.000 1.113 91 F CA -1.392 56.547 58.000 -0.102 0.000 1.022 91 F CB 1.577 40.552 39.000 -0.042 0.000 1.128 91 F HN 0.786 nan 8.300 nan 0.000 0.466 92 F N 5.060 124.342 119.950 -1.113 0.000 2.643 92 F HA 0.806 5.333 4.527 0.000 0.000 0.314 92 F C -2.020 173.364 175.800 -0.694 0.000 1.096 92 F CA -1.884 55.709 58.000 -0.679 0.000 0.953 92 F CB 1.121 39.937 39.000 -0.306 0.000 1.345 92 F HN 0.309 nan 8.300 nan 0.000 0.468 93 I N 2.080 122.529 120.570 -0.203 0.000 2.465 93 I HA 0.843 5.013 4.170 0.000 0.000 0.291 93 I C -0.435 175.780 176.117 0.164 0.000 1.014 93 I CA -0.970 60.230 61.300 -0.168 0.000 1.093 93 I CB 1.596 39.561 38.000 -0.058 0.000 1.267 93 I HN 1.054 nan 8.210 nan 0.000 0.431 94 A N 6.723 129.610 122.820 0.111 0.000 2.581 94 A HA 0.847 5.168 4.320 0.000 0.000 0.290 94 A C -3.000 174.627 177.584 0.071 0.000 1.119 94 A CA -1.491 50.684 52.037 0.229 0.000 0.670 94 A CB 1.579 20.815 19.000 0.393 0.000 1.280 94 A HN 0.376 nan 8.150 nan 0.000 0.425 95 P HA 0.255 nan 4.420 nan 0.000 0.269 95 P C -2.463 174.786 177.300 -0.085 0.000 1.215 95 P CA -0.629 62.464 63.100 -0.012 0.000 0.780 95 P CB -0.001 31.694 31.700 -0.008 0.000 0.898 96 P HA -0.001 nan 4.420 nan 0.000 0.274 96 P C -0.438 176.796 177.300 -0.111 0.000 1.237 96 P CA 0.027 63.074 63.100 -0.088 0.000 0.793 96 P CB 0.241 31.900 31.700 -0.069 0.000 0.977 97 N N -2.334 116.301 118.700 -0.110 0.000 2.776 97 N HA -0.120 4.620 4.740 0.000 0.000 0.249 97 N C -0.027 175.396 175.510 -0.145 0.000 1.111 97 N CA 0.470 53.456 53.050 -0.107 0.000 0.711 97 N CB -1.528 36.908 38.487 -0.084 0.000 1.065 97 N HN 0.681 nan 8.380 nan 0.000 0.556 98 T N -2.486 111.940 114.554 -0.214 0.000 2.874 98 T HA 0.372 4.722 4.350 0.000 0.000 0.281 98 T C 0.030 174.634 174.700 -0.160 0.000 0.994 98 T CA -0.570 61.337 62.100 -0.323 0.000 1.015 98 T CB 2.116 70.501 68.868 -0.805 0.000 1.028 98 T HN -0.022 nan 8.240 nan 0.000 0.523 99 Q N 0.895 120.637 119.800 -0.096 0.000 2.306 99 Q HA 0.339 4.679 4.340 0.000 0.000 0.265 99 Q C -0.160 175.845 176.000 0.009 0.000 1.022 99 Q CA -0.578 55.206 55.803 -0.032 0.000 0.853 99 Q CB 1.881 30.605 28.738 -0.023 0.000 1.327 99 Q HN 0.835 nan 8.270 nan 0.000 0.449 100 T N 1.489 116.037 114.554 -0.009 0.000 2.867 100 T HA 0.089 4.440 4.350 0.000 0.000 0.290 100 T C 0.599 175.284 174.700 -0.025 0.000 1.025 100 T CA 0.601 62.690 62.100 -0.019 0.000 1.146 100 T CB 0.260 69.109 68.868 -0.031 0.000 1.024 100 T HN 0.677 nan 8.240 nan 0.000 0.519 101 G N 1.653 110.423 108.800 -0.050 0.000 2.574 101 G HA2 0.464 4.425 3.960 0.000 0.000 0.248 101 G HA3 0.464 4.425 3.960 0.000 0.000 0.248 101 G C -0.144 174.692 174.900 -0.106 0.000 1.422 101 G CA -0.578 44.458 45.100 -0.108 0.000 1.051 101 G HN 0.656 nan 8.290 nan 0.000 0.560 102 E N -0.944 119.170 120.200 -0.144 0.000 2.415 102 E HA 0.414 4.764 4.350 0.000 0.000 0.262 102 E C 0.975 177.585 176.600 0.015 0.000 1.038 102 E CA 0.811 57.157 56.400 -0.090 0.000 0.921 102 E CB 0.663 30.245 29.700 -0.195 0.000 0.950 102 E HN 0.509 nan 8.360 nan 0.000 0.438 103 G N 1.801 110.610 108.800 0.014 0.000 2.783 103 G HA2 0.472 4.432 3.960 0.000 0.000 0.182 103 G HA3 0.472 4.432 3.960 0.000 0.000 0.182 103 G C 0.655 175.569 174.900 0.024 0.000 1.516 103 G CA -0.025 45.076 45.100 0.001 0.000 1.079 103 G HN 0.920 nan 8.290 nan 0.000 0.573 104 G N -0.612 108.151 108.800 -0.062 0.000 2.634 104 G HA2 -0.008 3.952 3.960 0.000 0.000 0.309 104 G HA3 -0.008 3.952 3.960 0.000 0.000 0.309 104 G C 1.446 176.194 174.900 -0.254 0.000 1.265 104 G CA 1.053 46.074 45.100 -0.131 0.000 0.998 104 G HN 1.775 nan 8.290 nan 0.000 0.551 105 G N -1.271 107.356 108.800 -0.287 0.000 2.708 105 G HA2 0.202 4.163 3.960 0.000 0.000 0.210 105 G HA3 0.202 4.163 3.960 0.000 0.000 0.210 105 G C 1.050 175.483 174.900 -0.779 0.000 1.141 105 G CA 1.469 46.292 45.100 -0.462 0.000 0.788 105 G HN 0.584 nan 8.290 nan 0.000 0.531 106 Y N -1.385 118.714 120.300 -0.334 0.000 2.458 106 Y HA 0.308 4.858 4.550 0.000 0.000 0.256 106 Y C 1.051 176.838 175.900 -0.189 0.000 1.159 106 Y CA -1.510 56.449 58.100 -0.235 0.000 1.261 106 Y CB -0.048 38.396 38.460 -0.026 0.000 1.119 106 Y HN 0.151 nan 8.280 nan 0.000 0.524 107 F N -0.711 119.274 119.950 0.058 0.000 2.993 107 F HA -0.342 4.185 4.527 0.000 0.000 0.323 107 F C 1.721 177.452 175.800 -0.114 0.000 0.708 107 F CA 1.150 59.119 58.000 -0.051 0.000 1.007 107 F CB -1.793 37.162 39.000 -0.075 0.000 1.432 107 F HN 0.176 nan 8.300 nan 0.000 0.336 108 G N 0.172 108.996 108.800 0.039 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 0.705 175.505 174.900 -0.167 0.000 0.982 108 G CA 0.404 45.472 45.100 -0.053 0.000 0.662 108 G HN 1.051 nan 8.290 nan 0.000 0.527 109 I N -3.799 116.628 120.570 -0.239 0.000 4.187 109 I HA 0.558 4.728 4.170 0.000 0.000 0.326 109 I C 0.686 176.519 176.117 -0.473 0.000 1.302 109 I CA -0.551 60.446 61.300 -0.504 0.000 1.196 109 I CB 0.423 37.848 38.000 -0.958 0.000 1.095 109 I HN 0.072 nan 8.210 nan 0.000 0.411 110 Y N 3.083 123.158 120.300 -0.374 0.000 2.331 110 Y HA 0.560 5.110 4.550 0.000 0.000 0.338 110 Y C -0.745 174.933 175.900 -0.369 0.000 0.992 110 Y CA -1.253 56.642 58.100 -0.342 0.000 1.121 110 Y CB 1.040 39.432 38.460 -0.113 0.000 1.184 110 Y HN 0.087 nan 8.280 nan 0.000 0.469 111 N N 8.079 126.107 118.700 -1.121 0.000 2.626 111 N HA 0.400 5.140 4.740 0.000 0.000 0.249 111 N C -2.456 172.435 175.510 -1.031 0.000 1.021 111 N CA -2.564 49.989 53.050 -0.828 0.000 0.886 111 N CB 1.758 39.990 38.487 -0.425 0.000 1.149 111 N HN 0.306 nan 8.380 nan 0.000 0.517 112 P HA -0.167 nan 4.420 nan 0.000 0.217 112 P C 1.148 178.257 177.300 -0.319 0.000 1.151 112 P CA 1.198 63.972 63.100 -0.543 0.000 0.849 112 P CB 0.366 31.911 31.700 -0.258 0.000 0.787 113 L N -2.352 118.706 121.223 -0.274 0.000 2.109 113 L HA -0.003 4.337 4.340 0.000 0.000 0.207 113 L C 1.214 177.996 176.870 -0.146 0.000 1.086 113 L CA 1.060 55.800 54.840 -0.167 0.000 0.760 113 L CB -0.343 41.639 42.059 -0.129 0.000 0.910 113 L HN -0.071 nan 8.230 nan 0.000 0.437 114 S N -0.243 115.349 115.700 -0.180 0.000 2.279 114 S HA 0.382 4.852 4.470 0.000 0.000 0.176 114 S C -2.494 172.019 174.600 -0.144 0.000 1.554 114 S CA -1.336 56.800 58.200 -0.105 0.000 1.242 114 S CB 0.591 63.769 63.200 -0.038 0.000 1.163 114 S HN -0.173 nan 8.310 nan 0.000 0.449 115 P HA 0.329 nan 4.420 nan 0.000 0.271 115 P C -1.339 175.941 177.300 -0.033 0.000 1.218 115 P CA -0.089 62.871 63.100 -0.233 0.000 0.780 115 P CB 0.213 31.839 31.700 -0.123 0.000 0.901 116 Y N 0.195 120.525 120.300 0.050 0.000 2.504 116 Y HA 0.643 5.193 4.550 0.000 0.000 0.344 116 Y C -2.895 173.105 175.900 0.166 0.000 1.023 116 Y CA -3.595 54.556 58.100 0.084 0.000 1.020 116 Y CB 0.077 38.579 38.460 0.070 0.000 1.282 116 Y HN 0.236 nan 8.280 nan 0.000 0.454 117 P HA 0.331 nan 4.420 nan 0.000 0.270 117 P C -1.031 176.489 177.300 0.367 0.000 1.223 117 P CA 0.329 63.525 63.100 0.160 0.000 0.785 117 P CB 0.957 32.717 31.700 0.099 0.000 0.923 118 F N -1.819 118.239 119.950 0.179 0.000 2.725 118 F HA 0.528 5.055 4.527 0.000 0.000 0.309 118 F C -2.149 173.733 175.800 0.137 0.000 1.132 118 F CA -1.331 56.791 58.000 0.204 0.000 0.957 118 F CB 0.427 39.581 39.000 0.257 0.000 1.286 118 F HN 0.064 nan 8.300 nan 0.000 0.440 119 V N 2.337 122.478 119.914 0.378 0.000 2.495 119 V HA 0.965 5.085 4.120 0.000 0.000 0.298 119 V C -0.274 176.061 176.094 0.402 0.000 1.031 119 V CA -0.123 62.335 62.300 0.262 0.000 0.871 119 V CB 1.161 33.079 31.823 0.159 0.000 0.988 119 V HN 1.349 nan 8.190 nan 0.000 0.432 120 A N 4.041 127.097 122.820 0.393 0.000 2.572 120 A HA 0.901 5.221 4.320 0.000 0.000 0.295 120 A C -1.484 176.262 177.584 0.271 0.000 1.072 120 A CA -0.563 51.679 52.037 0.342 0.000 0.691 120 A CB 2.200 21.397 19.000 0.328 0.000 1.291 120 A HN 0.623 nan 8.150 nan 0.000 0.404 121 V N 2.133 122.219 119.914 0.286 0.000 2.378 121 V HA 0.484 4.604 4.120 0.000 0.000 0.288 121 V C -0.244 175.869 176.094 0.031 0.000 1.016 121 V CA -0.345 62.064 62.300 0.182 0.000 0.840 121 V CB 1.146 33.164 31.823 0.326 0.000 0.994 121 V HN 1.025 nan 8.190 nan 0.000 0.431 122 E N 3.935 124.030 120.200 -0.174 0.000 2.221 122 E HA 0.713 5.063 4.350 0.000 0.000 0.268 122 E C -1.587 174.742 176.600 -0.451 0.000 0.933 122 E CA -0.783 55.440 56.400 -0.294 0.000 0.809 122 E CB 2.020 31.519 29.700 -0.335 0.000 1.190 122 E HN 0.399 nan 8.360 nan 0.000 0.406 123 F N 1.436 121.396 119.950 0.015 0.000 2.451 123 F HA 0.229 4.756 4.527 0.000 0.000 0.367 123 F C -0.313 175.605 175.800 0.196 0.000 1.100 123 F CA -0.919 57.206 58.000 0.208 0.000 1.171 123 F CB 1.190 40.232 39.000 0.071 0.000 1.405 123 F HN 0.447 nan 8.300 nan 0.000 0.482 124 D N 1.646 122.233 120.400 0.313 0.000 2.317 124 D HA 0.143 4.783 4.640 0.000 0.000 0.252 124 D C 0.903 177.242 176.300 0.065 0.000 1.174 124 D CA 0.238 54.399 54.000 0.267 0.000 0.866 124 D CB 1.448 42.389 40.800 0.236 0.000 1.127 124 D HN 0.556 nan 8.370 nan 0.000 0.467 125 T N 0.846 115.518 114.554 0.197 0.000 3.132 125 T HA 0.243 4.593 4.350 0.000 0.000 0.274 125 T C 0.092 174.892 174.700 0.168 0.000 1.011 125 T CA -0.590 61.586 62.100 0.126 0.000 0.899 125 T CB -0.273 68.722 68.868 0.212 0.000 1.089 125 T HN 0.223 nan 8.240 nan 0.000 0.543 126 F N 1.332 121.272 119.950 -0.017 0.000 2.578 126 F HA 0.637 5.164 4.527 0.000 0.000 0.311 126 F C -0.750 174.969 175.800 -0.136 0.000 1.094 126 F CA -1.541 56.434 58.000 -0.041 0.000 0.923 126 F CB 1.863 40.868 39.000 0.008 0.000 1.230 126 F HN -0.118 nan 8.300 nan 0.000 0.450 127 R N 4.686 124.505 120.500 -1.136 0.000 2.204 127 R HA 0.384 4.724 4.340 0.000 0.000 0.341 127 R C -0.922 174.722 176.300 -1.093 0.000 1.035 127 R CA -0.316 55.258 56.100 -0.876 0.000 0.887 127 R CB 0.051 30.000 30.300 -0.585 0.000 1.114 127 R HN 0.810 nan 8.270 nan 0.000 0.473 128 N N -0.026 118.182 118.700 -0.820 0.000 2.405 128 N HA 0.049 4.789 4.740 0.000 0.000 0.269 128 N C 1.165 176.181 175.510 -0.822 0.000 1.249 128 N CA 0.018 52.522 53.050 -0.909 0.000 0.974 128 N CB 0.811 38.268 38.487 -1.717 0.000 1.204 128 N HN 0.536 nan 8.380 nan 0.000 0.565 129 T N -2.923 111.218 114.554 -0.688 0.000 2.881 129 T HA -0.137 4.213 4.350 0.000 0.000 0.270 129 T C 1.235 175.829 174.700 -0.176 0.000 1.068 129 T CA 1.100 63.011 62.100 -0.315 0.000 1.131 129 T CB -0.453 68.350 68.868 -0.108 0.000 0.871 129 T HN 0.785 nan 8.240 nan 0.000 0.479 130 W N 0.995 122.266 121.300 -0.048 0.000 3.290 130 W HA 0.522 5.182 4.660 0.000 0.000 0.287 130 W C -0.722 175.784 176.519 -0.021 0.000 1.288 130 W CA -1.184 56.138 57.345 -0.038 0.000 1.725 130 W CB -0.184 29.248 29.460 -0.046 0.000 1.103 130 W HN -0.116 nan 8.180 nan 0.000 0.670 131 D N 2.913 123.180 120.400 -0.223 0.000 2.210 131 D HA 0.247 4.887 4.640 0.000 0.000 0.249 131 D C -1.771 174.537 176.300 0.013 0.000 1.062 131 D CA -1.737 52.258 54.000 -0.008 0.000 0.891 131 D CB 1.635 42.395 40.800 -0.066 0.000 1.186 131 D HN -0.111 nan 8.370 nan 0.000 0.432 132 P HA 0.147 nan 4.420 nan 0.000 0.317 132 P C -0.255 177.111 177.300 0.111 0.000 1.307 132 P CA -0.596 62.535 63.100 0.051 0.000 0.749 132 P CB 0.677 32.380 31.700 0.007 0.000 1.377 133 Q N -0.484 119.356 119.800 0.066 0.000 2.394 133 Q HA 0.133 4.474 4.340 0.000 0.000 0.303 133 Q C -0.215 175.813 176.000 0.048 0.000 1.117 133 Q CA 1.028 56.843 55.803 0.020 0.000 0.966 133 Q CB -0.573 28.170 28.738 0.009 0.000 1.275 133 Q HN 0.315 nan 8.270 nan 0.000 0.429 134 I N -0.416 120.080 120.570 -0.122 0.000 2.892 134 I HA 0.701 4.871 4.170 0.000 0.000 0.306 134 I C -2.457 173.497 176.117 -0.272 0.000 1.078 134 I CA -2.676 58.453 61.300 -0.284 0.000 1.032 134 I CB 1.062 38.849 38.000 -0.355 0.000 1.229 134 I HN 0.455 nan 8.210 nan 0.000 0.435 135 P HA 0.406 nan 4.420 nan 0.000 0.274 135 P C -1.333 175.576 177.300 -0.651 0.000 1.237 135 P CA -0.018 62.694 63.100 -0.647 0.000 0.793 135 P CB 0.321 31.430 31.700 -0.985 0.000 0.977 136 H N -1.367 117.564 119.070 -0.232 0.000 3.046 136 H HA 0.509 5.065 4.556 0.000 0.000 0.361 136 H C -1.163 174.382 175.328 0.363 0.000 1.235 136 H CA -1.003 55.092 56.048 0.079 0.000 1.146 136 H CB 0.696 30.488 29.762 0.049 0.000 1.859 136 H HN 0.144 nan 8.280 nan 0.000 0.548 137 I N 1.632 122.524 120.570 0.537 0.000 2.396 137 I HA 0.465 4.635 4.170 0.000 0.000 0.292 137 I C 0.560 176.723 176.117 0.077 0.000 0.999 137 I CA -0.160 61.217 61.300 0.129 0.000 1.310 137 I CB 1.609 39.620 38.000 0.018 0.000 1.404 137 I HN 0.764 nan 8.210 nan 0.000 0.496 138 G N 6.141 114.929 108.800 -0.019 0.000 2.667 138 G HA2 0.709 4.669 3.960 0.000 0.000 0.298 138 G HA3 0.709 4.669 3.960 0.000 0.000 0.298 138 G C -1.173 173.735 174.900 0.013 0.000 1.377 138 G CA -0.506 44.596 45.100 0.003 0.000 0.964 138 G HN 0.454 nan 8.290 nan 0.000 0.493 139 I N 1.983 122.578 120.570 0.042 0.000 2.330 139 I HA 0.273 4.443 4.170 0.000 0.000 0.289 139 I C -0.982 175.187 176.117 0.088 0.000 1.001 139 I CA -0.737 60.611 61.300 0.079 0.000 1.193 139 I CB 1.715 39.765 38.000 0.082 0.000 1.345 139 I HN 0.245 nan 8.210 nan 0.000 0.461 140 D N 6.520 127.002 120.400 0.137 0.000 2.256 140 D HA 0.463 5.103 4.640 0.000 0.000 0.246 140 D C -0.603 175.737 176.300 0.066 0.000 1.042 140 D CA -0.280 53.807 54.000 0.145 0.000 0.841 140 D CB 2.930 43.918 40.800 0.313 0.000 1.223 140 D HN 0.035 nan 8.370 nan 0.000 0.470 141 V N 3.346 123.203 119.914 -0.095 0.000 2.419 141 V HA 0.172 4.292 4.120 0.000 0.000 0.287 141 V C 0.096 175.911 176.094 -0.465 0.000 1.017 141 V CA -0.825 61.328 62.300 -0.245 0.000 0.844 141 V CB 0.978 32.729 31.823 -0.121 0.000 1.011 141 V HN 0.527 nan 8.190 nan 0.000 0.429 142 N N 1.625 119.716 118.700 -1.016 0.000 2.857 142 N HA -0.188 4.552 4.740 0.000 0.000 0.242 142 N C 0.155 175.325 175.510 -0.565 0.000 0.983 142 N CA 1.775 54.261 53.050 -0.940 0.000 0.934 142 N CB -0.751 37.504 38.487 -0.387 0.000 1.115 142 N HN 0.896 nan 8.380 nan 0.000 0.593 143 S N -1.694 113.755 115.700 -0.418 0.000 2.550 143 S HA 0.485 4.955 4.470 0.000 0.000 0.270 143 S C 0.104 174.731 174.600 0.044 0.000 1.145 143 S CA -0.352 57.760 58.200 -0.146 0.000 0.852 143 S CB 1.844 64.918 63.200 -0.210 0.000 1.119 143 S HN -0.080 nan 8.310 nan 0.000 0.465 144 V N 3.653 123.512 119.914 -0.092 0.000 3.573 144 V HA 0.378 4.498 4.120 0.000 0.000 0.270 144 V C 0.164 176.171 176.094 -0.146 0.000 1.221 144 V CA 0.540 62.823 62.300 -0.028 0.000 1.163 144 V CB -0.732 30.975 31.823 -0.194 0.000 0.847 144 V HN 0.702 nan 8.190 nan 0.000 0.468 145 I N 1.395 121.826 120.570 -0.232 0.000 2.276 145 I HA 0.184 4.354 4.170 0.000 0.000 0.290 145 I C 0.714 176.823 176.117 -0.014 0.000 1.109 145 I CA -0.060 61.166 61.300 -0.122 0.000 1.229 145 I CB 0.530 38.436 38.000 -0.157 0.000 1.452 145 I HN 0.139 nan 8.210 nan 0.000 0.497 146 S N 3.077 118.808 115.700 0.052 0.000 2.561 146 S HA -0.076 4.394 4.470 0.000 0.000 0.294 146 S C 1.612 176.217 174.600 0.008 0.000 1.294 146 S CA 0.255 58.476 58.200 0.035 0.000 1.055 146 S CB 0.736 63.945 63.200 0.014 0.000 0.819 146 S HN 0.801 nan 8.310 nan 0.000 0.503 147 T N -0.616 113.944 114.554 0.010 0.000 3.014 147 T HA 0.198 4.548 4.350 0.000 0.000 0.263 147 T C 0.324 175.029 174.700 0.008 0.000 1.078 147 T CA 0.473 62.576 62.100 0.005 0.000 1.135 147 T CB 0.002 68.875 68.868 0.009 0.000 0.895 147 T HN 0.394 nan 8.240 nan 0.000 0.480 148 K N 1.187 121.593 120.400 0.011 0.000 2.523 148 K HA 0.569 4.889 4.320 0.000 0.000 0.257 148 K C -1.129 175.468 176.600 -0.006 0.000 0.932 148 K CA -0.331 55.962 56.287 0.011 0.000 0.812 148 K CB 2.454 34.972 32.500 0.031 0.000 1.326 148 K HN 0.312 nan 8.250 nan 0.000 0.433 149 T N -1.237 113.305 114.554 -0.019 0.000 2.896 149 T HA 0.778 5.128 4.350 0.000 0.000 0.297 149 T C -1.477 173.239 174.700 0.026 0.000 1.108 149 T CA -0.865 61.207 62.100 -0.048 0.000 1.004 149 T CB 1.611 70.349 68.868 -0.216 0.000 1.159 149 T HN 0.387 nan 8.240 nan 0.000 0.499 150 V N 2.547 122.516 119.914 0.091 0.000 2.777 150 V HA 0.733 4.853 4.120 0.000 0.000 0.306 150 V C -2.851 173.383 176.094 0.233 0.000 1.112 150 V CA -2.186 60.208 62.300 0.157 0.000 0.917 150 V CB 2.481 34.415 31.823 0.185 0.000 1.018 150 V HN 0.985 nan 8.190 nan 0.000 0.426 151 P HA 0.466 nan 4.420 nan 0.000 0.276 151 P C -1.359 176.039 177.300 0.163 0.000 1.244 151 P CA -0.025 63.164 63.100 0.149 0.000 0.801 151 P CB 1.048 32.804 31.700 0.093 0.000 1.006 152 F N -2.456 117.439 119.950 -0.092 0.000 2.665 152 F HA 0.520 5.047 4.527 0.000 0.000 0.308 152 F C -1.296 174.397 175.800 -0.178 0.000 1.112 152 F CA -0.886 56.829 58.000 -0.475 0.000 0.972 152 F CB 0.674 39.080 39.000 -0.990 0.000 1.295 152 F HN 0.030 nan 8.300 nan 0.000 0.440 153 T N 4.430 119.030 114.554 0.076 0.000 2.767 153 T HA 0.486 4.837 4.350 0.000 0.000 0.288 153 T C -0.572 174.175 174.700 0.078 0.000 0.963 153 T CA -0.321 61.806 62.100 0.044 0.000 1.019 153 T CB 1.025 69.955 68.868 0.103 0.000 0.923 153 T HN 0.722 nan 8.240 nan 0.000 0.468 154 L N 3.274 124.497 121.223 -0.000 0.000 2.397 154 L HA 0.384 4.724 4.340 0.000 0.000 0.271 154 L C 0.138 176.793 176.870 -0.359 0.000 1.148 154 L CA -0.257 54.556 54.840 -0.044 0.000 0.825 154 L CB 0.754 42.921 42.059 0.180 0.000 1.117 154 L HN 0.485 nan 8.230 nan 0.000 0.456 155 D N 3.666 123.650 120.400 -0.694 0.000 2.479 155 D HA 0.060 4.700 4.640 0.000 0.000 0.218 155 D C -0.258 175.972 176.300 -0.116 0.000 1.131 155 D CA -0.220 53.531 54.000 -0.415 0.000 0.916 155 D CB -0.187 40.340 40.800 -0.454 0.000 1.022 155 D HN 0.453 nan 8.370 nan 0.000 0.515 156 N N 2.670 121.330 118.700 -0.067 0.000 2.332 156 N HA -0.011 4.729 4.740 0.000 0.000 0.274 156 N C 1.363 176.870 175.510 -0.003 0.000 1.351 156 N CA 1.592 54.633 53.050 -0.015 0.000 0.875 156 N CB 0.342 38.813 38.487 -0.026 0.000 1.140 156 N HN 0.750 nan 8.380 nan 0.000 0.489 157 G N 1.930 110.743 108.800 0.022 0.000 2.220 157 G HA2 -0.247 3.713 3.960 0.000 0.000 0.269 157 G HA3 -0.247 3.713 3.960 0.000 0.000 0.269 157 G C 0.614 175.534 174.900 0.033 0.000 0.977 157 G CA 0.577 45.688 45.100 0.019 0.000 0.634 157 G HN 0.881 nan 8.290 nan 0.000 0.539 158 G N -0.716 108.109 108.800 0.042 0.000 2.621 158 G HA2 0.582 4.542 3.960 0.000 0.000 0.271 158 G HA3 0.582 4.542 3.960 0.000 0.000 0.271 158 G C 0.160 175.103 174.900 0.072 0.000 1.236 158 G CA -0.520 44.612 45.100 0.054 0.000 0.958 158 G HN 0.621 nan 8.290 nan 0.000 0.512 159 I N 0.386 120.985 120.570 0.049 0.000 2.428 159 I HA 0.508 4.678 4.170 0.000 0.000 0.296 159 I C 0.454 176.500 176.117 -0.119 0.000 0.985 159 I CA -0.570 60.703 61.300 -0.045 0.000 1.260 159 I CB 1.855 39.825 38.000 -0.051 0.000 1.389 159 I HN 0.486 nan 8.210 nan 0.000 0.484 160 A N 5.562 128.097 122.820 -0.476 0.000 2.343 160 A HA 0.633 4.953 4.320 0.000 0.000 0.316 160 A C -0.974 176.139 177.584 -0.785 0.000 1.104 160 A CA -0.774 50.728 52.037 -0.892 0.000 0.768 160 A CB 0.825 18.817 19.000 -1.680 0.000 1.213 160 A HN 0.680 nan 8.150 nan 0.000 0.456 161 N N 1.096 119.431 118.700 -0.608 0.000 2.419 161 N HA 0.536 5.276 4.740 0.000 0.000 0.277 161 N C -0.939 174.276 175.510 -0.492 0.000 1.006 161 N CA -0.187 52.598 53.050 -0.441 0.000 0.923 161 N CB 1.907 40.230 38.487 -0.274 0.000 1.140 161 N HN 0.321 nan 8.380 nan 0.000 0.488 162 V N 1.691 121.263 119.914 -0.570 0.000 2.680 162 V HA 0.545 4.665 4.120 0.000 0.000 0.309 162 V C -0.194 175.630 176.094 -0.450 0.000 1.052 162 V CA -0.780 61.168 62.300 -0.585 0.000 0.908 162 V CB 2.312 33.500 31.823 -1.059 0.000 1.001 162 V HN 0.295 nan 8.190 nan 0.000 0.431 163 V N 5.517 125.281 119.914 -0.251 0.000 2.482 163 V HA 0.524 4.644 4.120 0.000 0.000 0.295 163 V C -0.580 175.447 176.094 -0.112 0.000 1.026 163 V CA -0.267 61.937 62.300 -0.160 0.000 0.856 163 V CB 1.720 33.474 31.823 -0.116 0.000 1.001 163 V HN 0.688 nan 8.190 nan 0.000 0.424 164 I N 4.592 125.109 120.570 -0.088 0.000 2.406 164 I HA 0.577 4.747 4.170 0.000 0.000 0.290 164 I C -0.283 175.743 176.117 -0.153 0.000 0.999 164 I CA -0.534 60.732 61.300 -0.057 0.000 1.124 164 I CB 1.909 39.944 38.000 0.058 0.000 1.289 164 I HN 0.512 nan 8.210 nan 0.000 0.441 165 K N 5.550 125.729 120.400 -0.368 0.000 2.427 165 K HA 0.447 4.767 4.320 0.000 0.000 0.252 165 K C -1.951 174.324 176.600 -0.542 0.000 0.931 165 K CA -0.688 55.277 56.287 -0.536 0.000 0.793 165 K CB 2.207 34.279 32.500 -0.714 0.000 1.211 165 K HN 0.468 nan 8.250 nan 0.000 0.426 166 Y N 2.917 122.762 120.300 -0.759 0.000 2.326 166 Y HA 0.300 4.850 4.550 0.000 0.000 0.329 166 Y C -1.375 174.317 175.900 -0.347 0.000 0.973 166 Y CA -1.049 56.679 58.100 -0.621 0.000 1.162 166 Y CB 1.422 39.221 38.460 -1.101 0.000 1.147 166 Y HN 0.573 nan 8.280 nan 0.000 0.456 167 D N 4.856 124.830 120.400 -0.709 0.000 2.373 167 D HA 0.363 5.003 4.640 0.000 0.000 0.227 167 D C 0.633 176.465 176.300 -0.779 0.000 1.091 167 D CA 0.323 54.012 54.000 -0.519 0.000 0.840 167 D CB 1.887 42.548 40.800 -0.232 0.000 1.060 167 D HN 0.825 nan 8.370 nan 0.000 0.502 168 A N 3.068 125.545 122.820 -0.572 0.000 1.902 168 A HA -0.190 4.130 4.320 0.000 0.000 0.217 168 A C 2.129 179.597 177.584 -0.193 0.000 1.181 168 A CA 2.040 53.873 52.037 -0.341 0.000 0.623 168 A CB -0.538 18.443 19.000 -0.032 0.000 0.818 168 A HN 0.627 nan 8.150 nan 0.000 0.443 169 S N -0.416 115.194 115.700 -0.150 0.000 2.419 169 S HA -0.154 4.316 4.470 0.000 0.000 0.233 169 S C 1.661 176.202 174.600 -0.099 0.000 1.016 169 S CA 2.046 60.190 58.200 -0.092 0.000 0.974 169 S CB -0.955 62.201 63.200 -0.073 0.000 0.786 169 S HN 0.835 nan 8.310 nan 0.000 0.492 170 T N -2.496 111.971 114.554 -0.145 0.000 2.985 170 T HA 0.388 4.738 4.350 0.000 0.000 0.254 170 T C 0.523 175.158 174.700 -0.109 0.000 1.021 170 T CA 0.017 62.050 62.100 -0.112 0.000 0.957 170 T CB -0.383 68.418 68.868 -0.111 0.000 1.047 170 T HN 0.424 nan 8.240 nan 0.000 0.511 171 K N 0.610 120.896 120.400 -0.190 0.000 3.341 171 K HA -0.118 4.202 4.320 0.000 0.000 0.305 171 K C -0.542 176.054 176.600 -0.007 0.000 1.270 171 K CA 0.495 56.728 56.287 -0.091 0.000 0.897 171 K CB -2.015 30.511 32.500 0.043 0.000 1.264 171 K HN 0.559 nan 8.250 nan 0.000 0.468 172 I N 1.764 122.263 120.570 -0.119 0.000 2.352 172 I HA 0.124 4.294 4.170 0.000 0.000 0.290 172 I C 0.077 176.290 176.117 0.161 0.000 1.036 172 I CA -0.832 60.484 61.300 0.028 0.000 1.336 172 I CB 0.706 38.696 38.000 -0.016 0.000 1.407 172 I HN -0.019 nan 8.210 nan 0.000 0.497 173 L N 8.828 130.217 121.223 0.276 0.000 2.276 173 L HA 0.399 4.739 4.340 0.000 0.000 0.286 173 L C -0.584 176.432 176.870 0.243 0.000 1.024 173 L CA -0.044 54.975 54.840 0.299 0.000 0.826 173 L CB 0.257 42.489 42.059 0.288 0.000 1.211 173 L HN 0.581 nan 8.230 nan 0.000 0.422 174 H N 3.305 122.404 119.070 0.048 0.000 2.489 174 H HA 0.754 5.310 4.556 0.000 0.000 0.343 174 H C -0.618 174.737 175.328 0.044 0.000 1.086 174 H CA -1.211 54.859 56.048 0.036 0.000 1.198 174 H CB 1.576 31.341 29.762 0.004 0.000 1.490 174 H HN 0.445 nan 8.280 nan 0.000 0.504 175 V N 1.753 121.739 119.914 0.120 0.000 2.769 175 V HA 0.764 4.884 4.120 0.000 0.000 0.312 175 V C -1.077 175.068 176.094 0.085 0.000 1.061 175 V CA -0.794 61.550 62.300 0.074 0.000 0.931 175 V CB 1.733 33.621 31.823 0.108 0.000 1.010 175 V HN 0.673 nan 8.190 nan 0.000 0.433 176 V N 5.542 125.482 119.914 0.044 0.000 2.588 176 V HA 0.585 4.705 4.120 0.000 0.000 0.304 176 V C -0.756 175.332 176.094 -0.009 0.000 1.042 176 V CA -0.469 61.850 62.300 0.033 0.000 0.877 176 V CB 1.542 33.366 31.823 0.002 0.000 0.996 176 V HN 0.965 nan 8.190 nan 0.000 0.425 177 L N 6.268 127.503 121.223 0.020 0.000 2.343 177 L HA 0.805 5.145 4.340 0.000 0.000 0.278 177 L C -0.836 175.955 176.870 -0.132 0.000 0.996 177 L CA -0.023 54.760 54.840 -0.094 0.000 0.831 177 L CB 1.672 43.716 42.059 -0.025 0.000 1.232 177 L HN 0.453 nan 8.230 nan 0.000 0.413 178 V N 5.591 125.310 119.914 -0.324 0.000 2.656 178 V HA 0.472 4.592 4.120 0.000 0.000 0.307 178 V C -0.889 174.955 176.094 -0.417 0.000 1.051 178 V CA -0.323 61.828 62.300 -0.248 0.000 0.893 178 V CB 1.850 33.581 31.823 -0.153 0.000 0.999 178 V HN 0.513 nan 8.190 nan 0.000 0.426 179 F N 6.445 126.390 119.950 -0.009 0.000 2.310 179 F HA 0.400 4.927 4.527 0.000 0.000 0.365 179 F C -1.099 174.685 175.800 -0.026 0.000 1.080 179 F CA -2.268 55.717 58.000 -0.026 0.000 1.187 179 F CB 1.359 40.393 39.000 0.057 0.000 1.465 179 F HN 0.380 nan 8.300 nan 0.000 0.496 180 P HA -0.232 nan 4.420 nan 0.000 0.218 180 P C 1.483 178.818 177.300 0.058 0.000 1.152 180 P CA 1.519 64.642 63.100 0.039 0.000 0.857 180 P CB 0.350 32.048 31.700 -0.003 0.000 0.787 181 S N -0.520 115.228 115.700 0.079 0.000 2.423 181 S HA -0.001 4.469 4.470 0.000 0.000 0.231 181 S C 1.859 176.492 174.600 0.055 0.000 1.014 181 S CA 0.876 59.109 58.200 0.055 0.000 0.965 181 S CB -0.581 62.647 63.200 0.046 0.000 0.785 181 S HN 0.185 nan 8.310 nan 0.000 0.495 182 L N -0.001 121.276 121.223 0.090 0.000 2.616 182 L HA 0.289 4.629 4.340 0.000 0.000 0.229 182 L C 1.679 178.592 176.870 0.072 0.000 1.110 182 L CA 0.310 55.194 54.840 0.073 0.000 0.884 182 L CB -0.383 41.721 42.059 0.075 0.000 1.115 182 L HN 0.426 nan 8.230 nan 0.000 0.481 183 G N 1.320 110.165 108.800 0.075 0.000 2.180 183 G HA2 -0.319 3.641 3.960 0.000 0.000 0.263 183 G HA3 -0.319 3.641 3.960 0.000 0.000 0.263 183 G C 0.442 175.357 174.900 0.025 0.000 0.989 183 G CA 0.708 45.832 45.100 0.039 0.000 0.692 183 G HN 0.429 nan 8.290 nan 0.000 0.526 184 T N -1.031 113.567 114.554 0.073 0.000 2.909 184 T HA 0.708 5.058 4.350 0.000 0.000 0.289 184 T C 0.185 174.821 174.700 -0.106 0.000 1.005 184 T CA -0.537 61.550 62.100 -0.021 0.000 1.084 184 T CB 2.318 71.236 68.868 0.084 0.000 0.975 184 T HN 0.525 nan 8.240 nan 0.000 0.509 185 I N 1.933 122.296 120.570 -0.346 0.000 2.533 185 I HA 0.448 4.618 4.170 0.000 0.000 0.290 185 I C -1.303 174.524 176.117 -0.483 0.000 1.056 185 I CA -1.191 59.944 61.300 -0.274 0.000 1.057 185 I CB 1.820 39.739 38.000 -0.135 0.000 1.240 185 I HN 0.642 nan 8.210 nan 0.000 0.423 186 Y N 2.763 123.103 120.300 0.066 0.000 2.425 186 Y HA 0.636 5.186 4.550 0.000 0.000 0.344 186 Y C 0.185 176.125 175.900 0.066 0.000 0.969 186 Y CA -0.810 57.350 58.100 0.100 0.000 1.052 186 Y CB 2.424 40.977 38.460 0.155 0.000 1.215 186 Y HN 0.417 nan 8.280 nan 0.000 0.451 187 T N 4.411 119.094 114.554 0.215 0.000 2.912 187 T HA 0.768 5.118 4.350 0.000 0.000 0.299 187 T C -1.678 173.107 174.700 0.142 0.000 1.052 187 T CA -0.507 61.681 62.100 0.146 0.000 0.996 187 T CB 0.927 69.851 68.868 0.093 0.000 1.070 187 T HN 0.681 nan 8.240 nan 0.000 0.465 188 I N 2.780 123.426 120.570 0.127 0.000 2.827 188 I HA 0.796 4.966 4.170 0.000 0.000 0.298 188 I C -1.665 174.520 176.117 0.115 0.000 1.235 188 I CA -0.644 60.723 61.300 0.111 0.000 1.021 188 I CB 1.875 39.937 38.000 0.104 0.000 1.259 188 I HN 0.912 nan 8.210 nan 0.000 0.427 189 A N 4.437 127.316 122.820 0.098 0.000 2.594 189 A HA 0.806 5.126 4.320 0.000 0.000 0.295 189 A C -1.938 175.696 177.584 0.084 0.000 1.071 189 A CA -0.380 51.722 52.037 0.110 0.000 0.685 189 A CB 1.971 21.027 19.000 0.094 0.000 1.285 189 A HN 0.666 nan 8.150 nan 0.000 0.405 190 D N -0.315 120.143 120.400 0.097 0.000 2.622 190 D HA 0.518 5.158 4.640 0.000 0.000 0.255 190 D C -1.300 175.055 176.300 0.093 0.000 1.246 190 D CA -0.271 53.775 54.000 0.077 0.000 0.795 190 D CB 1.436 42.278 40.800 0.069 0.000 1.369 190 D HN 0.460 nan 8.370 nan 0.000 0.425 191 I N 1.126 121.739 120.570 0.072 0.000 2.342 191 I HA 0.433 4.603 4.170 0.000 0.000 0.291 191 I C -0.388 175.785 176.117 0.094 0.000 1.010 191 I CA -0.506 60.842 61.300 0.081 0.000 1.308 191 I CB 1.268 39.294 38.000 0.044 0.000 1.400 191 I HN 0.019 nan 8.210 nan 0.000 0.488 192 V N 4.670 124.675 119.914 0.152 0.000 2.733 192 V HA 0.292 4.412 4.120 0.000 0.000 0.306 192 V C -0.826 175.358 176.094 0.149 0.000 1.084 192 V CA -0.704 61.669 62.300 0.120 0.000 0.905 192 V CB 2.153 34.036 31.823 0.101 0.000 1.010 192 V HN 0.588 nan 8.190 nan 0.000 0.424 193 D N 3.555 123.990 120.400 0.058 0.000 2.467 193 D HA 0.416 5.056 4.640 0.000 0.000 0.220 193 D C 1.064 177.338 176.300 -0.044 0.000 1.103 193 D CA -0.181 53.838 54.000 0.033 0.000 0.886 193 D CB 1.472 42.259 40.800 -0.022 0.000 1.025 193 D HN 0.469 nan 8.370 nan 0.000 0.514 194 L N 2.918 124.113 121.223 -0.046 0.000 2.042 194 L HA -0.178 4.162 4.340 0.000 0.000 0.210 194 L C 2.417 179.148 176.870 -0.231 0.000 1.076 194 L CA 1.070 55.849 54.840 -0.101 0.000 0.749 194 L CB -0.287 41.729 42.059 -0.072 0.000 0.893 194 L HN 0.337 nan 8.230 nan 0.000 0.432 195 K N -0.086 120.042 120.400 -0.455 0.000 2.211 195 K HA -0.255 4.065 4.320 0.000 0.000 0.204 195 K C 2.151 178.328 176.600 -0.704 0.000 1.047 195 K CA 1.339 56.959 56.287 -1.111 0.000 0.935 195 K CB 0.103 31.993 32.500 -1.017 0.000 0.728 195 K HN 0.126 nan 8.250 nan 0.000 0.452 196 Q N -0.252 119.346 119.800 -0.337 0.000 2.269 196 Q HA -0.026 4.314 4.340 0.000 0.000 0.201 196 Q C 1.665 177.608 176.000 -0.095 0.000 0.946 196 Q CA 1.030 56.722 55.803 -0.184 0.000 0.877 196 Q CB 0.683 29.350 28.738 -0.117 0.000 0.963 196 Q HN 0.314 nan 8.270 nan 0.000 0.472 197 V N -2.761 117.108 119.914 -0.075 0.000 3.612 197 V HA 0.407 4.528 4.120 0.000 0.000 0.268 197 V C 0.123 176.246 176.094 0.049 0.000 1.365 197 V CA -0.036 62.253 62.300 -0.018 0.000 1.044 197 V CB 0.405 32.204 31.823 -0.041 0.000 0.820 197 V HN 0.043 nan 8.190 nan 0.000 0.444 198 L N 1.897 123.174 121.223 0.090 0.000 2.323 198 L HA 0.662 5.002 4.340 0.000 0.000 0.265 198 L C -2.395 174.718 176.870 0.404 0.000 1.012 198 L CA -2.148 52.813 54.840 0.201 0.000 0.820 198 L CB 2.237 44.409 42.059 0.188 0.000 1.334 198 L HN -0.006 nan 8.230 nan 0.000 0.427 199 P HA 0.157 nan 4.420 nan 0.000 0.277 199 P C -0.222 177.223 177.300 0.241 0.000 1.271 199 P CA -0.378 62.904 63.100 0.304 0.000 0.795 199 P CB 0.897 32.672 31.700 0.125 0.000 1.101 200 E N -0.546 119.513 120.200 -0.235 0.000 2.085 200 E HA -0.060 4.291 4.350 0.000 0.000 0.194 200 E C 0.407 176.920 176.600 -0.144 0.000 0.994 200 E CA 1.173 57.238 56.400 -0.559 0.000 0.801 200 E CB -0.137 29.144 29.700 -0.700 0.000 0.743 200 E HN 0.310 nan 8.360 nan 0.000 0.453 201 S N 0.100 115.754 115.700 -0.077 0.000 2.509 201 S HA 0.438 4.908 4.470 0.000 0.000 0.297 201 S C -0.364 174.241 174.600 0.008 0.000 1.118 201 S CA -0.782 57.404 58.200 -0.023 0.000 1.074 201 S CB 1.728 64.903 63.200 -0.043 0.000 1.038 201 S HN 0.173 nan 8.310 nan 0.000 0.498 202 V N 1.489 121.410 119.914 0.011 0.000 3.181 202 V HA 0.683 4.803 4.120 0.000 0.000 0.307 202 V C -1.116 174.945 176.094 -0.054 0.000 1.310 202 V CA -1.166 61.131 62.300 -0.006 0.000 1.067 202 V CB 1.748 33.586 31.823 0.024 0.000 1.081 202 V HN 0.789 nan 8.190 nan 0.000 0.453 203 N N -0.556 118.085 118.700 -0.097 0.000 2.370 203 N HA 0.813 5.553 4.740 0.000 0.000 0.303 203 N C -1.046 174.285 175.510 -0.300 0.000 1.103 203 N CA -0.668 52.287 53.050 -0.158 0.000 0.848 203 N CB 2.388 40.782 38.487 -0.153 0.000 1.235 203 N HN 0.950 nan 8.380 nan 0.000 0.496 204 V N -1.412 118.301 119.914 -0.335 0.000 2.823 204 V HA 1.056 5.176 4.120 0.000 0.000 0.312 204 V C 0.275 176.037 176.094 -0.552 0.000 1.072 204 V CA -0.386 61.594 62.300 -0.532 0.000 0.937 204 V CB 1.098 32.702 31.823 -0.365 0.000 1.013 204 V HN 0.835 nan 8.190 nan 0.000 0.430 205 G N 1.736 109.870 108.800 -1.110 0.000 2.335 205 G HA2 0.561 4.521 3.960 0.000 0.000 0.291 205 G HA3 0.561 4.521 3.960 0.000 0.000 0.291 205 G C -1.957 172.139 174.900 -1.339 0.000 1.261 205 G CA -0.669 43.798 45.100 -1.056 0.000 0.871 205 G HN 0.783 nan 8.290 nan 0.000 0.491 206 F N -0.120 119.590 119.950 -0.401 0.000 2.579 206 F HA 0.869 5.396 4.527 0.000 0.000 0.324 206 F C 0.531 176.403 175.800 0.120 0.000 1.058 206 F CA -0.817 57.086 58.000 -0.161 0.000 0.944 206 F CB 2.662 41.451 39.000 -0.352 0.000 1.245 206 F HN 0.535 nan 8.300 nan 0.000 0.477 207 S N 0.561 116.418 115.700 0.261 0.000 2.543 207 S HA 0.876 5.346 4.470 0.000 0.000 0.271 207 S C -1.398 173.209 174.600 0.011 0.000 1.148 207 S CA -0.296 57.959 58.200 0.090 0.000 0.914 207 S CB 1.276 64.423 63.200 -0.089 0.000 1.096 207 S HN 1.047 nan 8.310 nan 0.000 0.471 208 A N 2.150 124.945 122.820 -0.042 0.000 2.564 208 A HA 1.064 5.384 4.320 0.000 0.000 0.288 208 A C -0.966 176.524 177.584 -0.157 0.000 1.164 208 A CA -0.267 51.667 52.037 -0.172 0.000 0.712 208 A CB 1.382 20.174 19.000 -0.347 0.000 1.303 208 A HN 1.884 nan 8.150 nan 0.000 0.418 209 A N -0.263 122.393 122.820 -0.272 0.000 2.582 209 A HA 0.766 5.086 4.320 0.000 0.000 0.297 209 A C -0.273 177.264 177.584 -0.078 0.000 1.059 209 A CA 0.232 52.195 52.037 -0.124 0.000 0.705 209 A CB 0.590 19.561 19.000 -0.049 0.000 1.279 209 A HN 2.057 nan 8.150 nan 0.000 0.404 210 T N -0.536 114.029 114.554 0.017 0.000 2.910 210 T HA 0.720 5.071 4.350 0.000 0.000 0.279 210 T C 0.879 175.591 174.700 0.019 0.000 0.989 210 T CA -0.090 62.074 62.100 0.107 0.000 0.968 210 T CB 0.964 69.937 68.868 0.175 0.000 1.135 210 T HN 1.992 nan 8.240 nan 0.000 0.562 211 G N 0.329 109.157 108.800 0.046 0.000 2.187 211 G HA2 0.196 4.156 3.960 0.000 0.000 0.239 211 G HA3 0.196 4.156 3.960 0.000 0.000 0.239 211 G C -0.273 174.586 174.900 -0.069 0.000 1.200 211 G CA -0.120 44.963 45.100 -0.027 0.000 0.888 211 G HN 0.943 nan 8.290 nan 0.000 0.482 212 D N 2.297 122.601 120.400 -0.159 0.000 2.345 212 D HA 0.284 4.924 4.640 0.000 0.000 0.247 212 D C -1.008 175.134 176.300 -0.263 0.000 1.108 212 D CA -1.445 52.429 54.000 -0.210 0.000 0.894 212 D CB 1.446 42.157 40.800 -0.149 0.000 1.203 212 D HN 0.087 nan 8.370 nan 0.000 0.430 213 P HA -0.169 nan 4.420 nan 0.000 0.216 213 P C 1.126 178.337 177.300 -0.149 0.000 1.150 213 P CA 1.099 63.818 63.100 -0.635 0.000 0.837 213 P CB -0.004 31.292 31.700 -0.674 0.000 0.786 214 S N -1.037 114.601 115.700 -0.104 0.000 2.440 214 S HA -0.112 4.358 4.470 0.000 0.000 0.238 214 S C 2.167 176.790 174.600 0.039 0.000 1.010 214 S CA 1.372 59.563 58.200 -0.016 0.000 0.972 214 S CB -1.836 61.355 63.200 -0.014 0.000 0.774 214 S HN 0.243 nan 8.310 nan 0.000 0.501 215 G N 1.061 109.891 108.800 0.050 0.000 2.650 215 G HA2 0.078 4.038 3.960 0.000 0.000 0.214 215 G HA3 0.078 4.038 3.960 0.000 0.000 0.214 215 G C 0.498 175.495 174.900 0.163 0.000 1.136 215 G CA -0.027 45.135 45.100 0.104 0.000 0.789 215 G HN 0.570 nan 8.290 nan 0.000 0.536 216 K N -0.827 119.707 120.400 0.224 0.000 3.016 216 K HA -0.157 4.163 4.320 0.000 0.000 0.262 216 K C -0.539 176.161 176.600 0.167 0.000 1.043 216 K CA 0.774 57.212 56.287 0.252 0.000 0.761 216 K CB -0.827 31.755 32.500 0.137 0.000 1.230 216 K HN 0.327 nan 8.250 nan 0.000 0.485 217 Q N 0.037 119.957 119.800 0.199 0.000 2.414 217 Q HA 0.213 4.553 4.340 0.000 0.000 0.256 217 Q C 0.322 176.249 176.000 -0.121 0.000 0.974 217 Q CA -0.275 55.510 55.803 -0.029 0.000 0.723 217 Q CB 1.438 30.131 28.738 -0.075 0.000 1.281 217 Q HN 0.164 nan 8.270 nan 0.000 0.470 218 R N 0.693 120.870 120.500 -0.537 0.000 2.189 218 R HA -0.038 4.302 4.340 0.000 0.000 0.223 218 R C 1.037 177.110 176.300 -0.378 0.000 1.092 218 R CA 0.825 56.419 56.100 -0.843 0.000 0.989 218 R CB 0.334 29.985 30.300 -1.081 0.000 0.876 218 R HN 0.381 nan 8.270 nan 0.000 0.457 219 N N 0.979 119.484 118.700 -0.325 0.000 2.459 219 N HA -0.035 4.705 4.740 0.000 0.000 0.181 219 N C 0.220 175.745 175.510 0.024 0.000 1.046 219 N CA 0.639 53.567 53.050 -0.205 0.000 0.904 219 N CB 0.072 38.391 38.487 -0.280 0.000 0.964 219 N HN 0.112 nan 8.380 nan 0.000 0.444 220 A N 0.798 123.575 122.820 -0.071 0.000 3.051 220 A HA 0.260 4.580 4.320 0.000 0.000 0.275 220 A C 0.579 178.224 177.584 0.100 0.000 1.900 220 A CA 0.344 52.349 52.037 -0.054 0.000 1.496 220 A CB -0.653 18.270 19.000 -0.128 0.000 1.013 220 A HN 0.121 nan 8.150 nan 0.000 0.611 221 T N 0.263 114.911 114.554 0.158 0.000 2.739 221 T HA 0.653 5.003 4.350 0.000 0.000 0.303 221 T C -1.373 173.394 174.700 0.111 0.000 1.389 221 T CA 0.049 62.257 62.100 0.181 0.000 1.001 221 T CB 1.264 70.271 68.868 0.233 0.000 1.436 221 T HN 0.861 nan 8.240 nan 0.000 0.500 222 E N -0.608 119.632 120.200 0.066 0.000 2.421 222 E HA 0.465 4.815 4.350 0.000 0.000 0.276 222 E C -1.331 175.162 176.600 -0.179 0.000 1.154 222 E CA -1.184 55.162 56.400 -0.090 0.000 0.883 222 E CB 0.349 29.975 29.700 -0.122 0.000 1.429 222 E HN 0.737 nan 8.360 nan 0.000 0.436 223 T N -1.668 112.721 114.554 -0.274 0.000 2.927 223 T HA 0.591 4.941 4.350 0.000 0.000 0.281 223 T C -0.549 173.833 174.700 -0.531 0.000 0.998 223 T CA -0.584 61.380 62.100 -0.228 0.000 1.019 223 T CB 0.764 69.572 68.868 -0.101 0.000 1.061 223 T HN 0.584 nan 8.240 nan 0.000 0.518 224 H N 0.110 119.188 119.070 0.014 0.000 2.538 224 H HA 0.367 4.923 4.556 0.000 0.000 0.239 224 H C -1.244 174.060 175.328 -0.040 0.000 1.401 224 H CA -0.767 55.272 56.048 -0.016 0.000 1.499 224 H CB 0.196 29.942 29.762 -0.027 0.000 1.624 224 H HN 0.557 nan 8.280 nan 0.000 0.524 225 D N 2.098 122.529 120.400 0.051 0.000 2.177 225 D HA 0.233 4.873 4.640 0.000 0.000 0.247 225 D C 0.254 176.574 176.300 0.033 0.000 1.063 225 D CA -0.436 53.580 54.000 0.027 0.000 0.867 225 D CB 1.905 42.731 40.800 0.043 0.000 1.168 225 D HN 0.291 nan 8.370 nan 0.000 0.445 226 I N 2.993 123.522 120.570 -0.067 0.000 2.339 226 I HA 0.064 4.234 4.170 0.000 0.000 0.290 226 I C 0.961 177.186 176.117 0.181 0.000 0.994 226 I CA -0.506 60.748 61.300 -0.076 0.000 1.191 226 I CB 1.670 39.360 38.000 -0.517 0.000 1.343 226 I HN 0.208 nan 8.210 nan 0.000 0.458 227 L N 4.145 125.498 121.223 0.217 0.000 2.168 227 L HA 0.120 4.460 4.340 0.000 0.000 0.203 227 L C 1.010 177.995 176.870 0.192 0.000 1.078 227 L CA 1.070 56.035 54.840 0.209 0.000 0.780 227 L CB -0.869 41.253 42.059 0.106 0.000 0.939 227 L HN 0.728 nan 8.230 nan 0.000 0.451 228 S N -2.989 112.854 115.700 0.239 0.000 2.570 228 S HA 0.566 5.036 4.470 0.000 0.000 0.270 228 S C -1.908 172.999 174.600 0.512 0.000 1.149 228 S CA -0.704 57.597 58.200 0.169 0.000 0.837 228 S CB 2.636 65.901 63.200 0.108 0.000 1.124 228 S HN 0.142 nan 8.310 nan 0.000 0.465 229 W N 1.989 123.480 121.300 0.317 0.000 3.615 229 W HA 0.636 5.296 4.660 0.000 0.000 0.319 229 W C -1.536 175.274 176.519 0.485 0.000 1.172 229 W CA -0.381 57.291 57.345 0.546 0.000 1.240 229 W CB 1.380 31.331 29.460 0.820 0.000 1.313 229 W HN 1.210 nan 8.180 nan 0.000 0.487 230 S N 4.907 120.827 115.700 0.367 0.000 2.526 230 S HA 0.877 5.347 4.470 0.000 0.000 0.293 230 S C -1.587 172.882 174.600 -0.218 0.000 1.092 230 S CA -0.603 57.553 58.200 -0.074 0.000 0.980 230 S CB 2.489 65.674 63.200 -0.025 0.000 1.048 230 S HN 0.593 nan 8.310 nan 0.000 0.483 231 F N 1.098 120.500 119.950 -0.914 0.000 2.578 231 F HA 0.755 5.282 4.527 0.000 0.000 0.311 231 F C -0.675 174.719 175.800 -0.678 0.000 1.094 231 F CA -0.107 57.382 58.000 -0.853 0.000 0.923 231 F CB 2.220 40.315 39.000 -1.508 0.000 1.230 231 F HN 0.782 nan 8.300 nan 0.000 0.450 232 S N 3.426 118.614 115.700 -0.853 0.000 2.572 232 S HA 0.887 5.357 4.470 0.000 0.000 0.274 232 S C -1.594 172.723 174.600 -0.471 0.000 1.150 232 S CA -0.224 57.702 58.200 -0.456 0.000 0.944 232 S CB 1.309 64.345 63.200 -0.273 0.000 1.071 232 S HN 1.124 nan 8.310 nan 0.000 0.479 233 A N 2.724 125.468 122.820 -0.126 0.000 2.449 233 A HA 0.852 5.172 4.320 0.000 0.000 0.302 233 A C -0.923 176.719 177.584 0.097 0.000 1.048 233 A CA -0.633 51.439 52.037 0.058 0.000 0.708 233 A CB 1.873 21.034 19.000 0.268 0.000 1.274 233 A HN 0.675 nan 8.150 nan 0.000 0.410 234 S N 1.396 117.166 115.700 0.116 0.000 2.605 234 S HA 0.553 5.023 4.470 0.000 0.000 0.308 234 S C -0.977 173.697 174.600 0.123 0.000 1.113 234 S CA -0.329 57.927 58.200 0.094 0.000 1.049 234 S CB 1.036 64.268 63.200 0.054 0.000 1.001 234 S HN 0.621 nan 8.310 nan 0.000 0.480 235 L N 5.207 126.500 121.223 0.117 0.000 2.301 235 L HA 0.369 4.709 4.340 0.000 0.000 0.278 235 L C -1.905 175.020 176.870 0.091 0.000 1.022 235 L CA -2.450 52.465 54.840 0.125 0.000 0.854 235 L CB 1.899 44.038 42.059 0.133 0.000 1.226 235 L HN 0.415 nan 8.230 nan 0.000 0.429 236 P HA -0.142 nan 4.420 nan 0.000 0.217 236 P C 0.997 178.333 177.300 0.060 0.000 1.148 236 P CA 0.616 63.753 63.100 0.062 0.000 0.834 236 P CB 0.075 31.810 31.700 0.058 0.000 0.783 237 G N 0.000 108.845 108.800 0.074 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 45.139 45.100 0.065 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925