REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2du0_1_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 0.000 176.639 176.600 0.066 0.000 0.988 1 K CA 0.000 56.320 56.287 0.055 0.000 0.838 1 K CB 0.000 32.536 32.500 0.061 0.000 1.064 2 T N 2.503 117.092 114.554 0.060 0.000 3.008 2 T HA 0.477 4.827 4.350 0.000 0.000 0.328 2 T C -0.500 174.241 174.700 0.068 0.000 1.020 2 T CA -0.455 61.682 62.100 0.061 0.000 1.043 2 T CB 0.333 69.221 68.868 0.034 0.000 1.010 2 T HN 0.675 nan 8.240 nan 0.000 0.466 3 I N 2.768 123.401 120.570 0.106 0.000 2.834 3 I HA 0.751 4.921 4.170 0.000 0.000 0.305 3 I C 0.026 176.202 176.117 0.099 0.000 1.008 3 I CA 0.366 61.744 61.300 0.130 0.000 1.273 3 I CB 1.423 39.541 38.000 0.197 0.000 1.432 3 I HN 0.603 nan 8.210 nan 0.000 0.557 4 S N 5.840 121.591 115.700 0.085 0.000 2.583 4 S HA 0.613 5.083 4.470 0.000 0.000 0.294 4 S C -1.297 173.278 174.600 -0.042 0.000 1.121 4 S CA -0.689 57.485 58.200 -0.042 0.000 0.910 4 S CB 0.024 63.179 63.200 -0.074 0.000 1.102 4 S HN 0.719 nan 8.310 nan 0.000 0.451 5 F N 1.891 121.687 119.950 -0.256 0.000 2.662 5 F HA 0.916 5.443 4.527 0.000 0.000 0.312 5 F C -1.051 174.437 175.800 -0.519 0.000 1.113 5 F CA -0.755 56.978 58.000 -0.446 0.000 0.951 5 F CB 1.052 39.632 39.000 -0.700 0.000 1.344 5 F HN 0.792 nan 8.300 nan 0.000 0.462 6 N N -0.101 118.384 118.700 -0.358 0.000 2.446 6 N HA 0.625 5.365 4.740 0.000 0.000 0.272 6 N C -2.474 172.751 175.510 -0.475 0.000 1.127 6 N CA -0.669 52.168 53.050 -0.355 0.000 0.896 6 N CB 1.843 40.205 38.487 -0.208 0.000 1.658 6 N HN 0.569 nan 8.380 nan 0.000 0.483 7 F N 0.975 120.943 119.950 0.029 0.000 2.500 7 F HA 0.470 4.997 4.527 0.000 0.000 0.349 7 F C 0.728 176.397 175.800 -0.218 0.000 1.127 7 F CA -0.862 57.060 58.000 -0.130 0.000 0.998 7 F CB 1.616 40.455 39.000 -0.268 0.000 1.237 7 F HN 0.617 nan 8.300 nan 0.000 0.439 8 N N 1.722 120.406 118.700 -0.027 0.000 2.494 8 N HA -0.040 4.700 4.740 0.000 0.000 0.182 8 N C -0.013 175.415 175.510 -0.137 0.000 1.076 8 N CA 0.277 53.297 53.050 -0.050 0.000 0.908 8 N CB 0.242 38.718 38.487 -0.019 0.000 0.967 8 N HN 0.726 nan 8.380 nan 0.000 0.449 9 Q N -0.871 118.748 119.800 -0.302 0.000 2.829 9 Q HA 0.236 4.576 4.340 0.000 0.000 0.296 9 Q C -1.878 173.708 176.000 -0.690 0.000 0.893 9 Q CA -0.835 54.715 55.803 -0.423 0.000 0.772 9 Q CB 0.558 29.167 28.738 -0.214 0.000 1.489 9 Q HN -0.106 nan 8.270 nan 0.000 0.420 10 F N 1.141 120.984 119.950 -0.179 0.000 2.458 10 F HA 0.519 5.046 4.527 0.000 0.000 0.336 10 F C 0.016 175.657 175.800 -0.265 0.000 1.114 10 F CA -0.585 57.280 58.000 -0.225 0.000 0.987 10 F CB 1.500 40.413 39.000 -0.145 0.000 1.130 10 F HN 0.403 nan 8.300 nan 0.000 0.458 11 H N 1.530 120.709 119.070 0.181 0.000 2.463 11 H HA 0.276 4.833 4.556 0.000 0.000 0.332 11 H C -0.368 175.016 175.328 0.094 0.000 1.127 11 H CA -0.869 55.249 56.048 0.117 0.000 1.238 11 H CB 1.379 31.198 29.762 0.095 0.000 1.478 11 H HN 0.506 nan 8.280 nan 0.000 0.499 12 Q N 0.645 120.563 119.800 0.197 0.000 2.310 12 Q HA 0.058 4.398 4.340 0.000 0.000 0.315 12 Q C 0.921 176.977 176.000 0.093 0.000 1.081 12 Q CA 1.337 57.206 55.803 0.110 0.000 0.981 12 Q CB -0.303 28.485 28.738 0.083 0.000 1.184 12 Q HN 0.949 nan 8.270 nan 0.000 0.389 13 N N 1.186 119.919 118.700 0.056 0.000 2.714 13 N HA -0.187 4.553 4.740 0.000 0.000 0.253 13 N C -0.420 175.123 175.510 0.054 0.000 1.024 13 N CA 0.685 53.758 53.050 0.038 0.000 0.726 13 N CB -1.506 36.999 38.487 0.030 0.000 0.908 13 N HN 0.497 nan 8.380 nan 0.000 0.542 14 E N 0.124 120.361 120.200 0.062 0.000 2.493 14 E HA -0.013 4.338 4.350 0.000 0.000 0.255 14 E C 1.271 177.900 176.600 0.049 0.000 0.999 14 E CA -0.124 56.326 56.400 0.083 0.000 0.934 14 E CB 0.901 30.631 29.700 0.050 0.000 0.940 14 E HN 0.695 nan 8.360 nan 0.000 0.473 15 E N 3.330 123.568 120.200 0.064 0.000 2.268 15 E HA -0.181 4.170 4.350 0.000 0.000 0.195 15 E C 0.692 177.294 176.600 0.003 0.000 0.995 15 E CA 0.806 57.222 56.400 0.027 0.000 0.836 15 E CB 0.462 30.183 29.700 0.034 0.000 0.763 15 E HN 0.421 nan 8.360 nan 0.000 0.491 16 Q N -0.320 119.516 119.800 0.059 0.000 2.331 16 Q HA 0.124 4.464 4.340 0.000 0.000 0.203 16 Q C 0.897 176.866 176.000 -0.052 0.000 0.944 16 Q CA 0.341 56.170 55.803 0.043 0.000 0.892 16 Q CB 0.489 29.455 28.738 0.381 0.000 0.983 16 Q HN 0.278 nan 8.270 nan 0.000 0.482 17 L N 0.658 121.865 121.223 -0.027 0.000 2.334 17 L HA 0.412 4.753 4.340 0.000 0.000 0.270 17 L C 0.084 176.918 176.870 -0.061 0.000 1.018 17 L CA -0.594 54.221 54.840 -0.043 0.000 0.811 17 L CB 1.445 43.464 42.059 -0.066 0.000 1.271 17 L HN -0.188 nan 8.230 nan 0.000 0.443 18 K N 2.531 122.898 120.400 -0.054 0.000 2.507 18 K HA 0.422 4.742 4.320 0.000 0.000 0.253 18 K C -1.520 175.055 176.600 -0.041 0.000 0.969 18 K CA -0.710 55.544 56.287 -0.056 0.000 0.908 18 K CB 1.009 33.468 32.500 -0.069 0.000 1.127 18 K HN 0.273 nan 8.250 nan 0.000 0.437 19 L N 3.463 124.659 121.223 -0.044 0.000 2.350 19 L HA 0.361 4.701 4.340 0.000 0.000 0.275 19 L C -0.052 176.799 176.870 -0.032 0.000 1.099 19 L CA 0.181 54.995 54.840 -0.043 0.000 0.808 19 L CB 1.437 43.464 42.059 -0.053 0.000 1.149 19 L HN 0.619 nan 8.230 nan 0.000 0.442 20 Q N 3.215 123.000 119.800 -0.025 0.000 2.394 20 Q HA 0.606 4.946 4.340 0.000 0.000 0.273 20 Q C -0.276 175.711 176.000 -0.021 0.000 1.089 20 Q CA -0.953 54.836 55.803 -0.022 0.000 0.812 20 Q CB 2.598 31.326 28.738 -0.017 0.000 1.353 20 Q HN 0.422 nan 8.270 nan 0.000 0.438 21 R N 0.746 121.233 120.500 -0.022 0.000 3.910 21 R HA -0.223 4.117 4.340 0.000 0.000 0.415 21 R C 0.316 176.607 176.300 -0.014 0.000 0.241 21 R CA 1.839 57.927 56.100 -0.019 0.000 1.327 21 R CB -1.502 28.786 30.300 -0.021 0.000 1.012 21 R HN 0.847 nan 8.270 nan 0.000 0.557 22 D N 1.487 121.882 120.400 -0.009 0.000 2.371 22 D HA 0.202 4.842 4.640 0.000 0.000 0.221 22 D C 0.368 176.666 176.300 -0.005 0.000 0.986 22 D CA 1.011 55.011 54.000 0.000 0.000 0.899 22 D CB -0.153 40.655 40.800 0.014 0.000 0.902 22 D HN 0.576 nan 8.370 nan 0.000 0.530 23 A N 1.309 124.118 122.820 -0.017 0.000 2.520 23 A HA 0.364 4.684 4.320 0.000 0.000 0.245 23 A C 0.476 178.034 177.584 -0.043 0.000 1.072 23 A CA 0.138 52.153 52.037 -0.037 0.000 0.761 23 A CB 0.295 19.265 19.000 -0.050 0.000 1.004 23 A HN -0.030 nan 8.150 nan 0.000 0.499 24 R N 1.717 122.185 120.500 -0.053 0.000 2.680 24 R HA 0.441 4.781 4.340 0.000 0.000 0.269 24 R C -1.560 174.703 176.300 -0.063 0.000 1.026 24 R CA -0.649 55.424 56.100 -0.045 0.000 0.889 24 R CB 1.329 31.618 30.300 -0.018 0.000 1.241 24 R HN 0.646 nan 8.270 nan 0.000 0.463 25 I N 1.932 122.474 120.570 -0.047 0.000 2.304 25 I HA 0.112 4.282 4.170 0.000 0.000 0.291 25 I C 1.150 177.273 176.117 0.011 0.000 1.018 25 I CA -0.315 60.965 61.300 -0.033 0.000 1.260 25 I CB 1.533 39.530 38.000 -0.005 0.000 1.390 25 I HN 0.669 nan 8.210 nan 0.000 0.475 26 S N 3.668 119.379 115.700 0.020 0.000 2.596 26 S HA 0.056 4.526 4.470 0.000 0.000 0.260 26 S C 1.365 175.995 174.600 0.050 0.000 1.336 26 S CA -0.112 58.108 58.200 0.033 0.000 0.993 26 S CB 1.181 64.401 63.200 0.033 0.000 0.923 26 S HN 0.733 nan 8.310 nan 0.000 0.567 27 S N 1.131 116.859 115.700 0.046 0.000 2.400 27 S HA -0.189 4.281 4.470 0.000 0.000 0.232 27 S C 1.287 175.925 174.600 0.063 0.000 1.025 27 S CA 1.004 59.236 58.200 0.054 0.000 0.993 27 S CB -0.973 62.253 63.200 0.043 0.000 0.808 27 S HN 0.937 nan 8.310 nan 0.000 0.478 28 N N 0.839 119.573 118.700 0.058 0.000 2.346 28 N HA 0.239 4.979 4.740 0.000 0.000 0.225 28 N C 0.672 176.224 175.510 0.069 0.000 1.144 28 N CA 0.787 53.873 53.050 0.060 0.000 0.837 28 N CB -0.189 38.327 38.487 0.049 0.000 1.069 28 N HN 0.614 nan 8.380 nan 0.000 0.487 29 S N -1.530 114.219 115.700 0.082 0.000 2.857 29 S HA -0.195 4.275 4.470 0.000 0.000 0.268 29 S C 0.246 174.952 174.600 0.177 0.000 1.297 29 S CA 0.998 59.255 58.200 0.096 0.000 1.280 29 S CB -2.517 nan 63.200 nan 0.000 1.562 29 S HN 0.984 nan 8.310 nan 0.000 0.661 30 V N -0.335 119.662 119.914 0.139 0.000 2.644 30 V HA 0.880 5.000 4.120 0.000 0.000 0.295 30 V C 0.344 176.473 176.094 0.058 0.000 1.053 30 V CA -0.750 61.645 62.300 0.157 0.000 0.987 30 V CB 1.660 33.538 31.823 0.092 0.000 1.006 30 V HN 1.223 nan 8.190 nan 0.000 0.472 31 L N 4.540 125.724 121.223 -0.066 0.000 2.268 31 L HA 0.501 4.841 4.340 0.000 0.000 0.289 31 L C 0.209 176.969 176.870 -0.184 0.000 1.064 31 L CA 0.259 54.905 54.840 -0.323 0.000 0.824 31 L CB 0.108 41.657 42.059 -0.849 0.000 1.202 31 L HN 0.848 nan 8.230 nan 0.000 0.433 32 E N 5.721 125.856 120.200 -0.109 0.000 2.001 32 E HA 0.126 4.476 4.350 0.000 0.000 0.279 32 E C 0.759 177.330 176.600 -0.049 0.000 1.045 32 E CA -0.169 56.201 56.400 -0.050 0.000 0.833 32 E CB 1.071 30.762 29.700 -0.015 0.000 1.077 32 E HN 0.730 nan 8.360 nan 0.000 0.397 33 L N 1.911 123.113 121.223 -0.034 0.000 2.056 33 L HA -0.076 4.264 4.340 0.000 0.000 0.207 33 L C 1.413 178.302 176.870 0.032 0.000 1.078 33 L CA 1.066 55.895 54.840 -0.018 0.000 0.749 33 L CB -0.299 41.750 42.059 -0.015 0.000 0.901 33 L HN 0.485 nan 8.230 nan 0.000 0.433 34 T N -2.779 111.832 114.554 0.095 0.000 2.888 34 T HA 0.255 4.605 4.350 0.000 0.000 0.284 34 T C -0.250 174.501 174.700 0.085 0.000 1.017 34 T CA -0.955 61.214 62.100 0.116 0.000 1.022 34 T CB 2.067 71.079 68.868 0.241 0.000 1.013 34 T HN -0.015 nan 8.240 nan 0.000 0.465 35 K N 1.155 121.602 120.400 0.078 0.000 2.530 35 K HA 0.213 4.533 4.320 0.000 0.000 0.280 35 K C -0.839 175.806 176.600 0.075 0.000 1.004 35 K CA -0.264 56.065 56.287 0.069 0.000 1.071 35 K CB 0.077 32.623 32.500 0.077 0.000 0.876 35 K HN 0.587 nan 8.250 nan 0.000 0.487 36 V N 5.911 125.858 119.914 0.056 0.000 2.577 36 V HA 0.340 4.460 4.120 0.000 0.000 0.294 36 V C -1.225 174.897 176.094 0.045 0.000 1.052 36 V CA -0.684 61.646 62.300 0.050 0.000 0.891 36 V CB 1.656 33.497 31.823 0.029 0.000 1.017 36 V HN 0.583 nan 8.190 nan 0.000 0.436 37 V N 3.552 123.498 119.914 0.054 0.000 2.370 37 V HA 0.619 4.739 4.120 0.000 0.000 0.283 37 V C 0.325 176.443 176.094 0.041 0.000 1.023 37 V CA 0.256 62.584 62.300 0.046 0.000 0.857 37 V CB 0.591 32.445 31.823 0.051 0.000 0.985 37 V HN 1.108 nan 8.190 nan 0.000 0.443 38 N N 3.997 122.716 118.700 0.032 0.000 2.714 38 N HA -0.175 4.565 4.740 0.000 0.000 0.253 38 N C 1.028 176.554 175.510 0.027 0.000 1.024 38 N CA 0.560 53.627 53.050 0.028 0.000 0.726 38 N CB -1.111 37.393 38.487 0.028 0.000 0.908 38 N HN 1.924 nan 8.380 nan 0.000 0.542 39 G N -1.684 107.129 108.800 0.021 0.000 2.168 39 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 39 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 39 G C -0.041 174.862 174.900 0.005 0.000 0.997 39 G CA 0.450 45.556 45.100 0.010 0.000 0.708 39 G HN 0.521 nan 8.290 nan 0.000 0.520 40 V N 1.352 121.283 119.914 0.028 0.000 2.443 40 V HA 0.521 4.641 4.120 0.000 0.000 0.293 40 V C -1.805 174.327 176.094 0.064 0.000 1.021 40 V CA -1.806 60.523 62.300 0.048 0.000 0.848 40 V CB 2.302 34.196 31.823 0.118 0.000 0.998 40 V HN 0.172 nan 8.190 nan 0.000 0.424 41 P HA 0.212 nan 4.420 nan 0.000 0.271 41 P C -0.211 177.184 177.300 0.159 0.000 1.216 41 P CA 0.258 63.398 63.100 0.066 0.000 0.776 41 P CB 1.004 32.702 31.700 -0.004 0.000 0.881 42 T N 2.933 117.589 114.554 0.171 0.000 2.952 42 T HA 0.467 4.817 4.350 0.000 0.000 0.286 42 T C -0.015 174.887 174.700 0.337 0.000 1.024 42 T CA -0.263 61.982 62.100 0.241 0.000 1.029 42 T CB 0.513 69.516 68.868 0.224 0.000 1.094 42 T HN 0.478 nan 8.240 nan 0.000 0.515 43 W N 1.343 122.683 121.300 0.066 0.000 2.181 43 W HA 0.461 5.121 4.660 0.000 0.000 0.415 43 W C 0.349 176.886 176.519 0.030 0.000 1.689 43 W CA -1.567 55.808 57.345 0.050 0.000 1.859 43 W CB -1.227 28.252 29.460 0.032 0.000 1.425 43 W HN 0.720 nan 8.180 nan 0.000 0.713 44 N N -0.150 118.433 118.700 -0.195 0.000 2.708 44 N HA -0.244 4.496 4.740 0.000 0.000 0.249 44 N C -1.206 174.231 175.510 -0.122 0.000 1.097 44 N CA 1.268 54.099 53.050 -0.367 0.000 0.710 44 N CB -1.302 36.735 38.487 -0.749 0.000 1.032 44 N HN 0.684 nan 8.380 nan 0.000 0.551 45 S N -0.834 114.859 115.700 -0.011 0.000 2.503 45 S HA 0.824 5.294 4.470 0.000 0.000 0.301 45 S C -0.781 173.830 174.600 0.017 0.000 1.087 45 S CA 0.108 58.322 58.200 0.024 0.000 1.042 45 S CB 1.459 64.710 63.200 0.085 0.000 1.043 45 S HN 0.252 nan 8.310 nan 0.000 0.489 46 T N 2.511 117.067 114.554 0.004 0.000 3.032 46 T HA 0.701 5.051 4.350 0.000 0.000 0.312 46 T C -0.426 174.271 174.700 -0.006 0.000 1.078 46 T CA -0.720 61.376 62.100 -0.006 0.000 1.028 46 T CB 1.511 70.365 68.868 -0.023 0.000 1.091 46 T HN 0.891 nan 8.240 nan 0.000 0.457 47 G N 1.905 110.701 108.800 -0.007 0.000 2.733 47 G HA2 0.757 4.717 3.960 0.000 0.000 0.297 47 G HA3 0.757 4.717 3.960 0.000 0.000 0.297 47 G C -1.597 173.299 174.900 -0.006 0.000 1.422 47 G CA -0.911 44.183 45.100 -0.009 0.000 0.942 47 G HN 0.632 nan 8.290 nan 0.000 0.510 48 R N -0.561 119.940 120.500 0.002 0.000 2.837 48 R HA 0.828 5.168 4.340 0.000 0.000 0.271 48 R C -0.933 175.384 176.300 0.029 0.000 0.993 48 R CA -0.862 55.265 56.100 0.044 0.000 0.931 48 R CB 2.671 33.010 30.300 0.065 0.000 1.206 48 R HN 0.816 nan 8.270 nan 0.000 0.474 49 A N 2.474 125.329 122.820 0.059 0.000 2.414 49 A HA 0.520 4.840 4.320 0.000 0.000 0.286 49 A C -1.391 176.219 177.584 0.042 0.000 1.073 49 A CA -0.630 51.419 52.037 0.020 0.000 0.727 49 A CB 0.942 19.920 19.000 -0.038 0.000 1.215 49 A HN 0.322 nan 8.150 nan 0.000 0.430 50 L N 1.649 122.892 121.223 0.032 0.000 2.330 50 L HA 0.411 4.751 4.340 0.000 0.000 0.271 50 L C -0.348 176.591 176.870 0.114 0.000 1.013 50 L CA -0.614 54.236 54.840 0.016 0.000 0.816 50 L CB 1.338 43.371 42.059 -0.043 0.000 1.287 50 L HN 0.798 nan 8.230 nan 0.000 0.435 51 Y N 1.399 121.718 120.300 0.032 0.000 2.436 51 Y HA 0.236 4.786 4.550 0.000 0.000 0.336 51 Y C 1.261 177.085 175.900 -0.126 0.000 1.049 51 Y CA -0.059 57.991 58.100 -0.083 0.000 1.294 51 Y CB 1.247 39.515 38.460 -0.320 0.000 1.179 51 Y HN 0.780 nan 8.280 nan 0.000 0.520 52 A N 5.937 128.402 122.820 -0.592 0.000 1.940 52 A HA -0.221 4.099 4.320 0.000 0.000 0.221 52 A C 1.060 178.354 177.584 -0.483 0.000 1.190 52 A CA 1.634 53.385 52.037 -0.477 0.000 0.647 52 A CB -0.538 18.217 19.000 -0.409 0.000 0.821 52 A HN 0.734 nan 8.150 nan 0.000 0.457 53 K N 0.385 120.319 120.400 -0.777 0.000 2.143 53 K HA 0.391 4.711 4.320 0.000 0.000 0.272 53 K C -2.724 173.802 176.600 -0.124 0.000 1.001 53 K CA -2.106 53.966 56.287 -0.358 0.000 0.915 53 K CB 0.955 33.303 32.500 -0.254 0.000 1.047 53 K HN 0.212 nan 8.250 nan 0.000 0.458 54 P HA 0.054 nan 4.420 nan 0.000 0.278 54 P C -0.672 176.648 177.300 0.033 0.000 1.238 54 P CA -0.476 62.611 63.100 -0.022 0.000 0.794 54 P CB 1.136 32.812 31.700 -0.041 0.000 0.955 55 V N 0.366 120.300 119.914 0.033 0.000 2.715 55 V HA 0.474 4.594 4.120 0.000 0.000 0.310 55 V C -0.374 175.758 176.094 0.063 0.000 1.054 55 V CA -1.031 61.312 62.300 0.072 0.000 0.928 55 V CB 1.632 33.498 31.823 0.072 0.000 1.007 55 V HN 0.560 nan 8.190 nan 0.000 0.437 56 Q N 2.752 122.601 119.800 0.082 0.000 2.349 56 Q HA 0.453 4.793 4.340 0.000 0.000 0.254 56 Q C 0.517 176.604 176.000 0.144 0.000 0.980 56 Q CA -0.200 55.641 55.803 0.063 0.000 0.924 56 Q CB 1.697 30.454 28.738 0.031 0.000 1.209 56 Q HN 1.082 nan 8.270 nan 0.000 0.445 57 V N 2.674 122.704 119.914 0.193 0.000 3.235 57 V HA 0.272 4.392 4.120 0.000 0.000 0.259 57 V C 0.120 176.499 176.094 0.474 0.000 1.133 57 V CA 0.057 62.561 62.300 0.341 0.000 1.128 57 V CB -0.777 31.272 31.823 0.376 0.000 0.757 57 V HN 0.709 nan 8.190 nan 0.000 0.469 58 W N -0.642 120.726 121.300 0.114 0.000 3.275 58 W HA 0.662 5.322 4.660 0.000 0.000 0.306 58 W C -2.411 174.153 176.519 0.076 0.000 1.259 58 W CA -1.378 56.028 57.345 0.102 0.000 1.194 58 W CB 1.180 30.701 29.460 0.103 0.000 1.375 58 W HN 0.063 nan 8.180 nan 0.000 0.564 59 D N 1.044 121.575 120.400 0.219 0.000 2.344 59 D HA 0.342 4.982 4.640 0.000 0.000 0.239 59 D C 1.229 177.597 176.300 0.112 0.000 1.064 59 D CA -0.158 53.859 54.000 0.029 0.000 0.829 59 D CB 2.146 42.981 40.800 0.058 0.000 1.129 59 D HN 0.354 nan 8.370 nan 0.000 0.506 60 S N 1.601 117.258 115.700 -0.071 0.000 2.447 60 S HA -0.151 4.319 4.470 0.000 0.000 0.233 60 S C 1.597 176.253 174.600 0.093 0.000 1.006 60 S CA 1.022 59.262 58.200 0.067 0.000 0.957 60 S CB -0.302 62.862 63.200 -0.061 0.000 0.773 60 S HN 0.505 nan 8.310 nan 0.000 0.507 61 T N 2.619 117.201 114.554 0.047 0.000 2.737 61 T HA -0.070 4.280 4.350 0.000 0.000 0.265 61 T C 2.214 176.956 174.700 0.070 0.000 1.038 61 T CA 2.000 64.129 62.100 0.048 0.000 1.144 61 T CB -0.809 68.075 68.868 0.026 0.000 0.866 61 T HN 0.855 nan 8.240 nan 0.000 0.434 62 T N -1.646 112.960 114.554 0.086 0.000 3.051 62 T HA 0.403 4.753 4.350 0.000 0.000 0.255 62 T C 1.917 176.688 174.700 0.118 0.000 1.085 62 T CA 0.883 63.037 62.100 0.090 0.000 1.109 62 T CB -0.046 68.871 68.868 0.083 0.000 0.921 62 T HN 0.533 nan 8.240 nan 0.000 0.488 63 G N 1.677 110.584 108.800 0.179 0.000 2.179 63 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 63 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 63 G C -0.064 174.959 174.900 0.204 0.000 0.977 63 G CA 0.025 45.253 45.100 0.213 0.000 0.641 63 G HN 0.682 nan 8.290 nan 0.000 0.533 64 N N -0.249 118.567 118.700 0.193 0.000 2.518 64 N HA 0.424 5.164 4.740 0.000 0.000 0.266 64 N C -0.057 175.605 175.510 0.253 0.000 1.196 64 N CA -0.022 53.132 53.050 0.174 0.000 0.947 64 N CB 1.360 39.930 38.487 0.137 0.000 1.098 64 N HN 0.109 nan 8.380 nan 0.000 0.450 65 V N 1.277 121.318 119.914 0.212 0.000 2.581 65 V HA 0.567 4.687 4.120 0.000 0.000 0.303 65 V C 0.251 176.503 176.094 0.264 0.000 1.041 65 V CA -0.880 61.584 62.300 0.273 0.000 0.907 65 V CB 1.508 33.456 31.823 0.208 0.000 0.994 65 V HN 0.755 nan 8.190 nan 0.000 0.442 66 A N 3.064 126.084 122.820 0.332 0.000 2.304 66 A HA 0.722 5.042 4.320 0.000 0.000 0.271 66 A C 0.282 178.083 177.584 0.362 0.000 1.091 66 A CA -0.201 52.021 52.037 0.309 0.000 0.812 66 A CB 0.565 19.762 19.000 0.328 0.000 1.056 66 A HN 0.751 nan 8.150 nan 0.000 0.489 67 S N -0.264 115.579 115.700 0.238 0.000 2.549 67 S HA 0.812 5.282 4.470 0.000 0.000 0.297 67 S C -0.845 173.871 174.600 0.194 0.000 1.115 67 S CA -0.265 58.009 58.200 0.122 0.000 1.059 67 S CB 0.810 63.998 63.200 -0.021 0.000 1.046 67 S HN 0.846 nan 8.310 nan 0.000 0.506 68 F N -0.207 119.772 119.950 0.049 0.000 2.668 68 F HA 0.791 5.318 4.527 0.000 0.000 0.309 68 F C -0.934 174.747 175.800 -0.198 0.000 1.117 68 F CA -0.986 56.926 58.000 -0.148 0.000 0.951 68 F CB 1.298 40.187 39.000 -0.185 0.000 1.323 68 F HN 0.515 nan 8.300 nan 0.000 0.451 69 E N 0.703 120.844 120.200 -0.098 0.000 2.292 69 E HA 0.565 4.915 4.350 0.000 0.000 0.272 69 E C -1.866 174.621 176.600 -0.188 0.000 0.881 69 E CA -0.705 55.617 56.400 -0.131 0.000 0.754 69 E CB 2.368 31.967 29.700 -0.167 0.000 1.201 69 E HN 0.913 nan 8.360 nan 0.000 0.425 70 T N 3.333 117.865 114.554 -0.036 0.000 2.971 70 T HA 0.537 4.887 4.350 0.000 0.000 0.304 70 T C -1.395 173.393 174.700 0.146 0.000 1.038 70 T CA -0.570 61.580 62.100 0.083 0.000 1.007 70 T CB 0.811 69.836 68.868 0.263 0.000 1.055 70 T HN 0.461 nan 8.240 nan 0.000 0.451 71 R N 2.908 123.554 120.500 0.244 0.000 2.686 71 R HA 0.822 5.162 4.340 0.000 0.000 0.286 71 R C -1.221 175.370 176.300 0.486 0.000 0.969 71 R CA -0.769 55.437 56.100 0.177 0.000 0.898 71 R CB 1.723 32.051 30.300 0.047 0.000 1.183 71 R HN 0.652 nan 8.270 nan 0.000 0.456 72 F N -2.082 118.005 119.950 0.229 0.000 2.693 72 F HA 0.616 5.143 4.527 0.000 0.000 0.309 72 F C -1.261 174.599 175.800 0.100 0.000 1.129 72 F CA -0.975 57.190 58.000 0.276 0.000 0.948 72 F CB 1.693 40.936 39.000 0.406 0.000 1.315 72 F HN 0.209 nan 8.300 nan 0.000 0.447 73 S N 1.707 117.602 115.700 0.326 0.000 2.482 73 S HA 0.822 5.292 4.470 0.000 0.000 0.303 73 S C -1.235 173.498 174.600 0.222 0.000 1.091 73 S CA -0.589 57.661 58.200 0.084 0.000 1.057 73 S CB 1.438 64.657 63.200 0.032 0.000 1.031 73 S HN 0.731 nan 8.310 nan 0.000 0.485 74 F N -0.137 119.841 119.950 0.047 0.000 2.650 74 F HA 0.911 5.438 4.527 0.000 0.000 0.320 74 F C -0.500 175.318 175.800 0.029 0.000 1.091 74 F CA -1.194 56.828 58.000 0.036 0.000 0.962 74 F CB 1.291 40.313 39.000 0.037 0.000 1.363 74 F HN 0.442 nan 8.300 nan 0.000 0.482 75 S N 1.175 117.168 115.700 0.490 0.000 2.572 75 S HA 0.754 5.224 4.470 0.000 0.000 0.274 75 S C -1.612 173.183 174.600 0.326 0.000 1.150 75 S CA -0.564 57.837 58.200 0.335 0.000 0.944 75 S CB 0.828 64.120 63.200 0.153 0.000 1.071 75 S HN 0.686 nan 8.310 nan 0.000 0.479 76 I N 4.322 125.078 120.570 0.310 0.000 2.411 76 I HA 0.464 4.634 4.170 0.000 0.000 0.284 76 I C 0.002 176.160 176.117 0.068 0.000 1.012 76 I CA -0.577 60.810 61.300 0.145 0.000 1.119 76 I CB 1.684 39.812 38.000 0.213 0.000 1.261 76 I HN 0.486 nan 8.210 nan 0.000 0.448 77 R N 5.781 126.267 120.500 -0.022 0.000 2.294 77 R HA 0.415 4.755 4.340 0.000 0.000 0.319 77 R C -0.808 175.428 176.300 -0.106 0.000 0.984 77 R CA -0.472 55.597 56.100 -0.051 0.000 0.861 77 R CB 1.097 31.358 30.300 -0.065 0.000 1.104 77 R HN 0.568 nan 8.270 nan 0.000 0.451 78 Q N 5.433 125.175 119.800 -0.096 0.000 2.462 78 Q HA 0.219 4.559 4.340 0.000 0.000 0.247 78 Q C -1.844 174.031 176.000 -0.209 0.000 1.044 78 Q CA -1.911 53.819 55.803 -0.123 0.000 0.803 78 Q CB 2.014 30.730 28.738 -0.037 0.000 1.190 78 Q HN 0.515 nan 8.270 nan 0.000 0.507 79 P HA -0.073 nan 4.420 nan 0.000 0.220 79 P C -0.483 176.495 177.300 -0.536 0.000 1.152 79 P CA 0.913 63.629 63.100 -0.640 0.000 0.812 79 P CB 0.352 31.359 31.700 -1.155 0.000 0.792 80 F N 0.405 120.348 119.950 -0.011 0.000 2.307 80 F HA 0.351 4.878 4.527 0.000 0.000 0.369 80 F C -1.330 174.463 175.800 -0.012 0.000 1.076 80 F CA -3.185 54.803 58.000 -0.021 0.000 1.149 80 F CB 0.248 39.225 39.000 -0.038 0.000 1.410 80 F HN -0.088 nan 8.300 nan 0.000 0.481 81 P HA -0.162 nan 4.420 nan 0.000 0.218 81 P C 0.550 177.890 177.300 0.067 0.000 1.148 81 P CA 1.141 64.284 63.100 0.071 0.000 0.822 81 P CB 0.151 31.877 31.700 0.043 0.000 0.784 82 R N 1.047 121.583 120.500 0.059 0.000 2.589 82 R HA 0.443 4.783 4.340 0.000 0.000 0.293 82 R C -2.032 174.237 176.300 -0.052 0.000 0.963 82 R CA -1.675 54.426 56.100 0.001 0.000 0.905 82 R CB -0.443 29.849 30.300 -0.012 0.000 1.144 82 R HN 0.115 nan 8.270 nan 0.000 0.459 83 P HA 0.039 nan 4.420 nan 0.000 0.234 83 P C -0.606 176.632 177.300 -0.102 0.000 1.175 83 P CA 0.869 63.855 63.100 -0.190 0.000 0.801 83 P CB 0.210 31.715 31.700 -0.326 0.000 0.891 84 H N -2.818 116.332 119.070 0.132 0.000 3.163 84 H HA 0.361 4.917 4.556 0.000 0.000 0.298 84 H C -3.392 172.077 175.328 0.236 0.000 1.187 84 H CA -1.977 54.175 56.048 0.174 0.000 1.525 84 H CB 0.160 30.055 29.762 0.221 0.000 2.172 84 H HN -0.188 nan 8.280 nan 0.000 0.397 85 P HA 0.450 nan 4.420 nan 0.000 0.272 85 P C -0.674 176.845 177.300 0.365 0.000 1.230 85 P CA 0.006 63.277 63.100 0.284 0.000 0.788 85 P CB 1.035 32.839 31.700 0.172 0.000 0.949 86 A N 1.197 124.191 122.820 0.291 0.000 2.612 86 A HA 0.507 4.827 4.320 0.000 0.000 0.293 86 A C -0.592 177.153 177.584 0.268 0.000 1.075 86 A CA -0.322 51.864 52.037 0.249 0.000 0.680 86 A CB 0.903 19.901 19.000 -0.003 0.000 1.279 86 A HN 0.417 nan 8.150 nan 0.000 0.411 87 D N -0.658 119.901 120.400 0.266 0.000 2.469 87 D HA 0.454 5.094 4.640 0.000 0.000 0.240 87 D C 0.700 177.225 176.300 0.374 0.000 1.087 87 D CA 1.464 55.586 54.000 0.204 0.000 0.876 87 D CB 1.060 41.847 40.800 -0.021 0.000 1.160 87 D HN 1.386 nan 8.370 nan 0.000 0.497 88 G N -0.047 108.985 108.800 0.387 0.000 2.347 88 G HA2 0.314 4.274 3.960 0.000 0.000 0.341 88 G HA3 0.314 4.274 3.960 0.000 0.000 0.341 88 G C -1.928 172.969 174.900 -0.005 0.000 1.287 88 G CA -0.639 44.678 45.100 0.361 0.000 0.984 88 G HN 0.305 nan 8.290 nan 0.000 0.526 89 L N -1.903 119.301 121.223 -0.031 0.000 2.350 89 L HA 1.014 5.354 4.340 0.000 0.000 0.260 89 L C 0.179 176.996 176.870 -0.088 0.000 1.015 89 L CA -1.207 53.553 54.840 -0.133 0.000 0.821 89 L CB 1.727 43.711 42.059 -0.125 0.000 1.370 89 L HN 1.978 nan 8.230 nan 0.000 0.416 90 V N -1.355 118.525 119.914 -0.056 0.000 3.078 90 V HA 0.711 4.831 4.120 0.000 0.000 0.311 90 V C -1.229 174.994 176.094 0.215 0.000 1.138 90 V CA -0.638 61.680 62.300 0.030 0.000 1.007 90 V CB 1.890 33.571 31.823 -0.237 0.000 1.045 90 V HN 0.976 nan 8.190 nan 0.000 0.432 91 F N 4.808 124.839 119.950 0.135 0.000 2.436 91 F HA 0.909 5.436 4.527 0.000 0.000 0.340 91 F C -0.878 174.962 175.800 0.066 0.000 1.113 91 F CA -1.232 56.693 58.000 -0.125 0.000 1.022 91 F CB 1.534 40.532 39.000 -0.003 0.000 1.128 91 F HN 0.780 nan 8.300 nan 0.000 0.466 92 F N 5.038 124.377 119.950 -1.018 0.000 2.664 92 F HA 0.831 5.359 4.527 0.000 0.000 0.317 92 F C -2.027 173.402 175.800 -0.619 0.000 1.108 92 F CA -1.861 55.802 58.000 -0.561 0.000 0.957 92 F CB 1.231 40.061 39.000 -0.284 0.000 1.365 92 F HN 0.286 nan 8.300 nan 0.000 0.475 93 I N 1.935 122.404 120.570 -0.167 0.000 2.499 93 I HA 0.783 4.953 4.170 0.000 0.000 0.288 93 I C -0.641 175.589 176.117 0.188 0.000 1.048 93 I CA -0.855 60.346 61.300 -0.165 0.000 1.062 93 I CB 1.659 39.635 38.000 -0.039 0.000 1.238 93 I HN 1.061 nan 8.210 nan 0.000 0.426 94 A N 6.949 129.851 122.820 0.137 0.000 2.588 94 A HA 0.898 5.218 4.320 0.000 0.000 0.290 94 A C -2.988 174.658 177.584 0.102 0.000 1.136 94 A CA -1.606 50.593 52.037 0.270 0.000 0.681 94 A CB 1.631 20.891 19.000 0.433 0.000 1.282 94 A HN 0.360 nan 8.150 nan 0.000 0.421 95 P HA 0.249 nan 4.420 nan 0.000 0.269 95 P C -2.464 174.805 177.300 -0.052 0.000 1.215 95 P CA -0.628 62.484 63.100 0.020 0.000 0.780 95 P CB -0.083 31.633 31.700 0.028 0.000 0.898 96 P HA -0.017 nan 4.420 nan 0.000 0.272 96 P C -0.474 176.769 177.300 -0.096 0.000 1.230 96 P CA 0.069 63.124 63.100 -0.075 0.000 0.788 96 P CB 0.143 31.805 31.700 -0.063 0.000 0.949 97 N N -2.307 116.332 118.700 -0.100 0.000 2.758 97 N HA -0.108 4.632 4.740 0.000 0.000 0.248 97 N C -0.298 175.124 175.510 -0.146 0.000 1.076 97 N CA 0.367 53.355 53.050 -0.104 0.000 0.696 97 N CB -1.602 36.836 38.487 -0.082 0.000 0.979 97 N HN 0.625 nan 8.380 nan 0.000 0.550 98 T N -2.747 111.683 114.554 -0.207 0.000 2.927 98 T HA 0.536 4.886 4.350 0.000 0.000 0.281 98 T C 0.064 174.639 174.700 -0.209 0.000 0.998 98 T CA -0.654 61.240 62.100 -0.343 0.000 1.019 98 T CB 2.531 70.936 68.868 -0.773 0.000 1.061 98 T HN 0.046 nan 8.240 nan 0.000 0.518 99 Q N 0.329 120.028 119.800 -0.169 0.000 2.257 99 Q HA 0.477 4.817 4.340 0.000 0.000 0.262 99 Q C -0.494 175.487 176.000 -0.033 0.000 0.997 99 Q CA -0.369 55.390 55.803 -0.074 0.000 0.873 99 Q CB 1.407 30.118 28.738 -0.045 0.000 1.312 99 Q HN 0.830 nan 8.270 nan 0.000 0.450 100 T N 1.693 116.226 114.554 -0.034 0.000 2.908 100 T HA 0.307 4.657 4.350 0.000 0.000 0.301 100 T C 0.420 175.104 174.700 -0.028 0.000 1.019 100 T CA 0.437 62.516 62.100 -0.036 0.000 1.152 100 T CB 0.249 69.092 68.868 -0.041 0.000 0.966 100 T HN 0.685 nan 8.240 nan 0.000 0.540 101 G N 2.037 110.812 108.800 -0.042 0.000 2.531 101 G HA2 0.392 4.352 3.960 0.000 0.000 0.253 101 G HA3 0.392 4.352 3.960 0.000 0.000 0.253 101 G C -0.082 174.766 174.900 -0.086 0.000 1.439 101 G CA -0.550 44.493 45.100 -0.094 0.000 1.056 101 G HN 0.659 nan 8.290 nan 0.000 0.555 102 E N -1.091 119.044 120.200 -0.108 0.000 2.398 102 E HA 0.433 4.783 4.350 0.000 0.000 0.263 102 E C 0.968 177.611 176.600 0.072 0.000 1.046 102 E CA 0.743 57.139 56.400 -0.007 0.000 0.908 102 E CB 0.751 30.470 29.700 0.032 0.000 0.963 102 E HN 0.508 nan 8.360 nan 0.000 0.431 103 G N 1.593 110.419 108.800 0.043 0.000 2.666 103 G HA2 0.474 4.434 3.960 0.000 0.000 0.207 103 G HA3 0.474 4.434 3.960 0.000 0.000 0.207 103 G C 0.593 175.474 174.900 -0.031 0.000 1.481 103 G CA -0.098 45.001 45.100 -0.001 0.000 1.071 103 G HN 0.902 nan 8.290 nan 0.000 0.572 104 G N -0.714 108.020 108.800 -0.111 0.000 2.614 104 G HA2 0.013 3.973 3.960 0.000 0.000 0.303 104 G HA3 0.013 3.973 3.960 0.000 0.000 0.303 104 G C 1.490 176.189 174.900 -0.335 0.000 1.270 104 G CA 1.023 45.997 45.100 -0.211 0.000 0.988 104 G HN 1.780 nan 8.290 nan 0.000 0.551 105 G N -1.471 107.080 108.800 -0.415 0.000 2.564 105 G HA2 0.072 4.032 3.960 0.000 0.000 0.216 105 G HA3 0.072 4.032 3.960 0.000 0.000 0.216 105 G C 1.209 175.662 174.900 -0.745 0.000 1.124 105 G CA 1.722 46.514 45.100 -0.514 0.000 0.764 105 G HN 0.595 nan 8.290 nan 0.000 0.550 106 Y N -1.185 118.919 120.300 -0.328 0.000 2.466 106 Y HA 0.315 4.865 4.550 0.000 0.000 0.272 106 Y C 1.144 176.948 175.900 -0.160 0.000 1.169 106 Y CA -1.647 56.324 58.100 -0.216 0.000 1.285 106 Y CB -0.283 38.166 38.460 -0.018 0.000 1.078 106 Y HN 0.174 nan 8.280 nan 0.000 0.523 107 F N -0.964 119.032 119.950 0.076 0.000 2.945 107 F HA -0.336 4.191 4.527 0.000 0.000 0.334 107 F C 1.765 177.508 175.800 -0.095 0.000 0.683 107 F CA 1.151 59.130 58.000 -0.036 0.000 1.044 107 F CB -1.737 37.228 39.000 -0.058 0.000 1.478 107 F HN 0.156 nan 8.300 nan 0.000 0.324 108 G N 0.193 109.029 108.800 0.060 0.000 2.157 108 G HA2 -0.309 3.651 3.960 0.000 0.000 0.239 108 G HA3 -0.309 3.651 3.960 0.000 0.000 0.239 108 G C 0.711 175.522 174.900 -0.147 0.000 0.982 108 G CA 0.390 45.468 45.100 -0.037 0.000 0.650 108 G HN 1.061 nan 8.290 nan 0.000 0.527 109 I N -3.621 116.820 120.570 -0.214 0.000 4.070 109 I HA 0.560 4.731 4.170 0.000 0.000 0.328 109 I C 0.645 176.476 176.117 -0.478 0.000 1.298 109 I CA -0.535 60.477 61.300 -0.480 0.000 1.173 109 I CB 0.424 37.865 38.000 -0.933 0.000 1.051 109 I HN 0.051 nan 8.210 nan 0.000 0.409 110 Y N 3.158 123.203 120.300 -0.424 0.000 2.331 110 Y HA 0.445 4.996 4.550 0.000 0.000 0.338 110 Y C -0.620 174.997 175.900 -0.471 0.000 0.976 110 Y CA -1.489 56.337 58.100 -0.458 0.000 1.137 110 Y CB 0.892 39.147 38.460 -0.341 0.000 1.172 110 Y HN 0.094 nan 8.280 nan 0.000 0.478 111 N N 8.217 126.300 118.700 -1.027 0.000 2.621 111 N HA 0.259 4.999 4.740 0.000 0.000 0.237 111 N C -2.266 172.642 175.510 -1.003 0.000 0.997 111 N CA -2.061 50.522 53.050 -0.779 0.000 0.918 111 N CB 1.462 39.709 38.487 -0.400 0.000 1.122 111 N HN 0.400 nan 8.380 nan 0.000 0.510 112 P HA -0.201 nan 4.420 nan 0.000 0.216 112 P C 1.777 178.849 177.300 -0.379 0.000 1.153 112 P CA 1.255 63.941 63.100 -0.690 0.000 0.858 112 P CB 0.224 31.682 31.700 -0.403 0.000 0.789 113 L N -1.639 119.408 121.223 -0.293 0.000 1.961 113 L HA -0.027 4.313 4.340 0.000 0.000 0.210 113 L C 1.519 178.292 176.870 -0.162 0.000 1.072 113 L CA 2.315 57.048 54.840 -0.179 0.000 0.749 113 L CB -1.688 nan 42.059 nan 0.000 0.889 113 L HN -0.016 nan 8.230 nan 0.000 0.432 114 S N 0.748 116.342 115.700 -0.176 0.000 2.532 114 S HA 0.568 5.038 4.470 0.000 0.000 0.256 114 S C -2.674 171.832 174.600 -0.156 0.000 1.298 114 S CA -0.972 57.161 58.200 -0.112 0.000 1.166 114 S CB 1.013 64.190 63.200 -0.038 0.000 1.022 114 S HN 0.490 nan 8.310 nan 0.000 0.480 115 P HA 0.367 nan 4.420 nan 0.000 0.280 115 P C -1.159 176.112 177.300 -0.048 0.000 1.244 115 P CA -0.404 62.546 63.100 -0.250 0.000 0.784 115 P CB 0.282 31.890 31.700 -0.153 0.000 0.913 116 Y N 1.648 121.988 120.300 0.066 0.000 2.485 116 Y HA 0.739 5.289 4.550 0.000 0.000 0.345 116 Y C -2.606 173.414 175.900 0.199 0.000 0.998 116 Y CA -3.688 54.474 58.100 0.102 0.000 1.059 116 Y CB 0.048 38.556 38.460 0.080 0.000 1.234 116 Y HN 0.244 nan 8.280 nan 0.000 0.461 117 P HA 0.315 nan 4.420 nan 0.000 0.272 117 P C -1.090 176.461 177.300 0.417 0.000 1.230 117 P CA 0.219 63.443 63.100 0.207 0.000 0.788 117 P CB 0.944 32.727 31.700 0.138 0.000 0.949 118 F N -1.992 118.061 119.950 0.171 0.000 2.725 118 F HA 0.499 5.026 4.527 0.000 0.000 0.311 118 F C -2.284 173.601 175.800 0.141 0.000 1.121 118 F CA -1.263 56.858 58.000 0.202 0.000 0.978 118 F CB 0.345 39.501 39.000 0.261 0.000 1.274 118 F HN 0.066 nan 8.300 nan 0.000 0.440 119 V N 2.529 122.681 119.914 0.398 0.000 2.487 119 V HA 0.963 5.083 4.120 0.000 0.000 0.298 119 V C -0.311 176.032 176.094 0.414 0.000 1.028 119 V CA -0.085 62.382 62.300 0.278 0.000 0.860 119 V CB 1.138 33.066 31.823 0.175 0.000 0.991 119 V HN 1.361 nan 8.190 nan 0.000 0.427 120 A N 4.178 127.241 122.820 0.406 0.000 2.572 120 A HA 0.893 5.213 4.320 0.000 0.000 0.295 120 A C -1.443 176.303 177.584 0.269 0.000 1.072 120 A CA -0.564 51.687 52.037 0.356 0.000 0.691 120 A CB 2.180 21.382 19.000 0.335 0.000 1.291 120 A HN 0.600 nan 8.150 nan 0.000 0.404 121 V N 2.362 122.442 119.914 0.276 0.000 2.357 121 V HA 0.438 4.558 4.120 0.000 0.000 0.284 121 V C -0.022 176.039 176.094 -0.055 0.000 1.018 121 V CA -0.325 62.060 62.300 0.141 0.000 0.841 121 V CB 1.113 33.095 31.823 0.266 0.000 0.991 121 V HN 1.006 nan 8.190 nan 0.000 0.437 122 E N 4.127 124.176 120.200 -0.251 0.000 2.212 122 E HA 0.652 5.002 4.350 0.000 0.000 0.270 122 E C -1.609 174.614 176.600 -0.628 0.000 0.956 122 E CA -0.740 55.417 56.400 -0.405 0.000 0.825 122 E CB 1.845 31.326 29.700 -0.365 0.000 1.167 122 E HN 0.405 nan 8.360 nan 0.000 0.400 123 F N 1.502 121.458 119.950 0.011 0.000 2.564 123 F HA 0.223 4.750 4.527 0.000 0.000 0.368 123 F C -0.268 175.628 175.800 0.161 0.000 1.127 123 F CA -0.919 57.209 58.000 0.212 0.000 1.170 123 F CB 1.142 40.227 39.000 0.141 0.000 1.397 123 F HN 0.436 nan 8.300 nan 0.000 0.493 124 D N 1.382 121.875 120.400 0.155 0.000 2.312 124 D HA 0.151 4.791 4.640 0.000 0.000 0.252 124 D C 1.014 177.288 176.300 -0.042 0.000 1.150 124 D CA 0.303 54.355 54.000 0.087 0.000 0.870 124 D CB 1.567 42.256 40.800 -0.186 0.000 1.153 124 D HN 0.574 nan 8.370 nan 0.000 0.457 125 T N 0.639 115.267 114.554 0.123 0.000 3.003 125 T HA 0.187 4.537 4.350 0.000 0.000 0.261 125 T C 0.338 175.094 174.700 0.095 0.000 1.003 125 T CA -0.437 61.710 62.100 0.079 0.000 0.917 125 T CB -0.008 68.974 68.868 0.191 0.000 1.084 125 T HN 0.224 nan 8.240 nan 0.000 0.522 126 F N 2.200 122.125 119.950 -0.042 0.000 2.507 126 F HA 0.613 5.140 4.527 0.000 0.000 0.325 126 F C -0.071 175.630 175.800 -0.165 0.000 1.116 126 F CA -1.617 56.321 58.000 -0.104 0.000 0.930 126 F CB 1.751 40.680 39.000 -0.118 0.000 1.146 126 F HN -0.146 nan 8.300 nan 0.000 0.447 127 R N 5.198 125.154 120.500 -0.906 0.000 2.248 127 R HA 0.272 4.612 4.340 0.000 0.000 0.337 127 R C -0.759 175.120 176.300 -0.701 0.000 1.106 127 R CA -0.152 55.572 56.100 -0.626 0.000 0.959 127 R CB -0.244 29.764 30.300 -0.488 0.000 1.075 127 R HN 0.785 nan 8.270 nan 0.000 0.480 128 N N 0.192 118.553 118.700 -0.565 0.000 2.379 128 N HA 0.021 4.761 4.740 0.000 0.000 0.260 128 N C 1.249 176.280 175.510 -0.799 0.000 1.254 128 N CA 0.080 52.633 53.050 -0.830 0.000 0.958 128 N CB 0.839 38.244 38.487 -1.803 0.000 1.208 128 N HN 0.524 nan 8.380 nan 0.000 0.532 129 T N -2.660 111.475 114.554 -0.699 0.000 2.803 129 T HA -0.177 4.173 4.350 0.000 0.000 0.269 129 T C 1.228 175.819 174.700 -0.181 0.000 1.052 129 T CA 1.263 63.177 62.100 -0.311 0.000 1.136 129 T CB -0.478 68.326 68.868 -0.106 0.000 0.864 129 T HN 0.798 nan 8.240 nan 0.000 0.467 130 W N 1.134 122.427 121.300 -0.011 0.000 3.290 130 W HA 0.547 5.207 4.660 0.000 0.000 0.287 130 W C -0.751 175.769 176.519 0.002 0.000 1.288 130 W CA -1.264 56.078 57.345 -0.005 0.000 1.725 130 W CB -0.238 29.221 29.460 -0.001 0.000 1.103 130 W HN -0.103 nan 8.180 nan 0.000 0.670 131 D N 2.438 122.714 120.400 -0.207 0.000 2.193 131 D HA 0.293 4.933 4.640 0.000 0.000 0.249 131 D C -1.822 174.444 176.300 -0.058 0.000 1.034 131 D CA -1.873 52.107 54.000 -0.033 0.000 0.902 131 D CB 1.726 42.518 40.800 -0.012 0.000 1.182 131 D HN -0.147 nan 8.370 nan 0.000 0.436 132 P HA 0.145 nan 4.420 nan 0.000 0.306 132 P C -0.250 177.032 177.300 -0.030 0.000 1.309 132 P CA -0.561 62.470 63.100 -0.115 0.000 0.759 132 P CB 0.671 32.248 31.700 -0.206 0.000 1.314 133 Q N -0.261 119.530 119.800 -0.014 0.000 2.479 133 Q HA 0.241 4.581 4.340 0.000 0.000 0.267 133 Q C -0.322 175.775 176.000 0.161 0.000 1.071 133 Q CA 0.534 56.347 55.803 0.017 0.000 0.935 133 Q CB -0.538 28.194 28.738 -0.011 0.000 1.295 133 Q HN 0.348 nan 8.270 nan 0.000 0.476 134 I N -0.869 119.719 120.570 0.029 0.000 2.957 134 I HA 0.706 4.876 4.170 0.000 0.000 0.310 134 I C -2.444 173.566 176.117 -0.178 0.000 1.063 134 I CA -2.764 58.493 61.300 -0.072 0.000 1.033 134 I CB 1.005 38.892 38.000 -0.189 0.000 1.230 134 I HN 0.467 nan 8.210 nan 0.000 0.447 135 P HA 0.357 nan 4.420 nan 0.000 0.274 135 P C -1.290 175.672 177.300 -0.563 0.000 1.237 135 P CA 0.105 62.843 63.100 -0.604 0.000 0.793 135 P CB 0.327 31.384 31.700 -1.070 0.000 0.977 136 H N -1.027 117.894 119.070 -0.247 0.000 3.064 136 H HA 0.487 5.043 4.556 0.000 0.000 0.352 136 H C -1.245 174.292 175.328 0.348 0.000 1.260 136 H CA -0.938 55.152 56.048 0.069 0.000 1.160 136 H CB 0.557 30.350 29.762 0.051 0.000 1.879 136 H HN 0.158 nan 8.280 nan 0.000 0.544 137 I N 1.440 122.333 120.570 0.539 0.000 2.440 137 I HA 0.515 4.685 4.170 0.000 0.000 0.294 137 I C 0.600 176.832 176.117 0.192 0.000 0.995 137 I CA -0.293 61.130 61.300 0.206 0.000 1.306 137 I CB 1.736 39.796 38.000 0.100 0.000 1.407 137 I HN 0.763 nan 8.210 nan 0.000 0.501 138 G N 5.840 114.687 108.800 0.079 0.000 2.659 138 G HA2 0.714 4.674 3.960 0.000 0.000 0.296 138 G HA3 0.714 4.674 3.960 0.000 0.000 0.296 138 G C -1.211 173.728 174.900 0.066 0.000 1.369 138 G CA -0.531 44.643 45.100 0.124 0.000 0.937 138 G HN 0.454 nan 8.290 nan 0.000 0.485 139 I N 1.861 122.483 120.570 0.088 0.000 2.330 139 I HA 0.269 4.439 4.170 0.000 0.000 0.289 139 I C -0.962 175.216 176.117 0.102 0.000 1.001 139 I CA -0.705 60.655 61.300 0.099 0.000 1.193 139 I CB 1.680 39.739 38.000 0.098 0.000 1.345 139 I HN 0.234 nan 8.210 nan 0.000 0.461 140 D N 6.537 127.018 120.400 0.134 0.000 2.256 140 D HA 0.458 5.098 4.640 0.000 0.000 0.246 140 D C -0.628 175.692 176.300 0.034 0.000 1.042 140 D CA -0.245 53.828 54.000 0.121 0.000 0.841 140 D CB 2.865 43.831 40.800 0.276 0.000 1.223 140 D HN 0.039 nan 8.370 nan 0.000 0.470 141 V N 3.357 123.195 119.914 -0.126 0.000 2.419 141 V HA 0.203 4.323 4.120 0.000 0.000 0.287 141 V C 0.273 176.075 176.094 -0.486 0.000 1.017 141 V CA -0.876 61.273 62.300 -0.252 0.000 0.844 141 V CB 0.998 32.746 31.823 -0.125 0.000 1.011 141 V HN 0.545 nan 8.190 nan 0.000 0.429 142 N N 1.613 119.712 118.700 -1.002 0.000 2.815 142 N HA -0.188 4.552 4.740 0.000 0.000 0.247 142 N C 0.175 175.242 175.510 -0.740 0.000 1.030 142 N CA 1.768 54.223 53.050 -0.992 0.000 0.881 142 N CB -0.683 37.562 38.487 -0.404 0.000 1.134 142 N HN 0.966 nan 8.380 nan 0.000 0.582 143 S N -1.844 113.479 115.700 -0.629 0.000 2.565 143 S HA 0.482 4.952 4.470 0.000 0.000 0.269 143 S C 0.285 174.840 174.600 -0.075 0.000 1.153 143 S CA -0.393 57.605 58.200 -0.337 0.000 0.835 143 S CB 1.597 64.594 63.200 -0.339 0.000 1.122 143 S HN -0.154 nan 8.310 nan 0.000 0.462 144 V N 2.550 122.366 119.914 -0.164 0.000 3.573 144 V HA 0.280 4.400 4.120 0.000 0.000 0.270 144 V C 0.313 176.350 176.094 -0.094 0.000 1.221 144 V CA 0.599 62.902 62.300 0.004 0.000 1.163 144 V CB -0.744 31.064 31.823 -0.024 0.000 0.847 144 V HN 0.664 nan 8.190 nan 0.000 0.468 145 I N 1.110 121.550 120.570 -0.215 0.000 2.256 145 I HA 0.152 4.322 4.170 0.000 0.000 0.294 145 I C 0.683 176.807 176.117 0.012 0.000 1.127 145 I CA 0.076 61.322 61.300 -0.090 0.000 1.247 145 I CB 0.360 38.275 38.000 -0.142 0.000 1.460 145 I HN 0.089 nan 8.210 nan 0.000 0.511 146 S N 3.184 118.944 115.700 0.101 0.000 2.561 146 S HA -0.062 4.408 4.470 0.000 0.000 0.294 146 S C 1.646 176.271 174.600 0.042 0.000 1.294 146 S CA 0.170 58.421 58.200 0.086 0.000 1.055 146 S CB 0.759 64.028 63.200 0.116 0.000 0.819 146 S HN 0.805 nan 8.310 nan 0.000 0.503 147 T N -0.132 114.442 114.554 0.034 0.000 2.896 147 T HA 0.117 4.467 4.350 0.000 0.000 0.263 147 T C 0.415 175.132 174.700 0.029 0.000 1.050 147 T CA 0.665 62.777 62.100 0.021 0.000 1.140 147 T CB -0.034 68.846 68.868 0.019 0.000 0.877 147 T HN 0.367 nan 8.240 nan 0.000 0.457 148 K N 1.248 121.673 120.400 0.042 0.000 2.464 148 K HA 0.605 4.925 4.320 0.000 0.000 0.253 148 K C -0.977 175.652 176.600 0.048 0.000 0.933 148 K CA -0.394 55.918 56.287 0.042 0.000 0.801 148 K CB 2.478 35.011 32.500 0.054 0.000 1.271 148 K HN 0.372 nan 8.250 nan 0.000 0.430 149 T N -1.427 113.146 114.554 0.032 0.000 2.883 149 T HA 0.758 5.108 4.350 0.000 0.000 0.301 149 T C -1.480 173.260 174.700 0.066 0.000 1.158 149 T CA -0.868 61.251 62.100 0.032 0.000 1.007 149 T CB 1.556 70.355 68.868 -0.115 0.000 1.186 149 T HN 0.324 nan 8.240 nan 0.000 0.499 150 V N 2.931 122.926 119.914 0.135 0.000 2.777 150 V HA 0.726 4.846 4.120 0.000 0.000 0.306 150 V C -2.790 173.455 176.094 0.251 0.000 1.112 150 V CA -2.240 60.167 62.300 0.179 0.000 0.917 150 V CB 2.513 34.461 31.823 0.209 0.000 1.018 150 V HN 0.972 nan 8.190 nan 0.000 0.426 151 P HA 0.438 nan 4.420 nan 0.000 0.277 151 P C -1.369 176.039 177.300 0.181 0.000 1.240 151 P CA -0.031 63.170 63.100 0.168 0.000 0.798 151 P CB 1.115 32.877 31.700 0.105 0.000 0.979 152 F N -1.958 117.938 119.950 -0.090 0.000 2.645 152 F HA 0.617 5.144 4.527 0.000 0.000 0.310 152 F C -1.241 174.452 175.800 -0.178 0.000 1.102 152 F CA -0.959 56.752 58.000 -0.482 0.000 0.952 152 F CB 0.886 39.319 39.000 -0.944 0.000 1.326 152 F HN 0.035 nan 8.300 nan 0.000 0.456 153 T N 4.015 118.642 114.554 0.121 0.000 2.756 153 T HA 0.471 4.821 4.350 0.000 0.000 0.290 153 T C -0.631 174.118 174.700 0.082 0.000 0.985 153 T CA -0.357 61.789 62.100 0.078 0.000 0.955 153 T CB 0.971 69.911 68.868 0.120 0.000 0.930 153 T HN 0.746 nan 8.240 nan 0.000 0.451 154 L N 3.400 124.631 121.223 0.012 0.000 2.426 154 L HA 0.335 4.675 4.340 0.000 0.000 0.271 154 L C 0.185 176.828 176.870 -0.378 0.000 1.169 154 L CA -0.064 54.724 54.840 -0.086 0.000 0.836 154 L CB 0.567 42.713 42.059 0.144 0.000 1.112 154 L HN 0.501 nan 8.230 nan 0.000 0.465 155 D N 3.613 123.579 120.400 -0.723 0.000 2.479 155 D HA 0.076 4.716 4.640 0.000 0.000 0.218 155 D C -0.243 175.972 176.300 -0.142 0.000 1.131 155 D CA -0.233 53.516 54.000 -0.419 0.000 0.916 155 D CB -0.160 40.372 40.800 -0.446 0.000 1.022 155 D HN 0.454 nan 8.370 nan 0.000 0.515 156 N N 2.870 121.521 118.700 -0.081 0.000 2.332 156 N HA 0.004 4.744 4.740 0.000 0.000 0.274 156 N C 1.364 176.868 175.510 -0.010 0.000 1.351 156 N CA 1.610 54.646 53.050 -0.024 0.000 0.875 156 N CB 0.383 38.850 38.487 -0.032 0.000 1.140 156 N HN 0.766 nan 8.380 nan 0.000 0.489 157 G N 1.941 110.752 108.800 0.019 0.000 2.220 157 G HA2 -0.250 3.710 3.960 0.000 0.000 0.269 157 G HA3 -0.250 3.710 3.960 0.000 0.000 0.269 157 G C 0.631 175.554 174.900 0.038 0.000 0.977 157 G CA 0.597 45.709 45.100 0.021 0.000 0.634 157 G HN 0.883 nan 8.290 nan 0.000 0.539 158 G N -0.750 108.075 108.800 0.042 0.000 2.588 158 G HA2 0.563 4.524 3.960 0.000 0.000 0.278 158 G HA3 0.563 4.524 3.960 0.000 0.000 0.278 158 G C 0.146 175.100 174.900 0.090 0.000 1.307 158 G CA -0.465 44.668 45.100 0.056 0.000 1.016 158 G HN 0.606 nan 8.290 nan 0.000 0.503 159 I N 0.354 120.969 120.570 0.075 0.000 2.437 159 I HA 0.510 4.680 4.170 0.000 0.000 0.298 159 I C 0.404 176.490 176.117 -0.051 0.000 0.984 159 I CA -0.605 60.699 61.300 0.006 0.000 1.214 159 I CB 1.895 39.887 38.000 -0.013 0.000 1.365 159 I HN 0.493 nan 8.210 nan 0.000 0.469 160 A N 5.671 128.266 122.820 -0.376 0.000 2.343 160 A HA 0.634 4.954 4.320 0.000 0.000 0.316 160 A C -0.986 176.133 177.584 -0.774 0.000 1.104 160 A CA -0.753 50.792 52.037 -0.821 0.000 0.768 160 A CB 0.803 18.835 19.000 -1.613 0.000 1.213 160 A HN 0.674 nan 8.150 nan 0.000 0.456 161 N N 1.011 119.335 118.700 -0.627 0.000 2.408 161 N HA 0.550 5.290 4.740 0.000 0.000 0.280 161 N C -1.014 174.173 175.510 -0.539 0.000 1.002 161 N CA -0.204 52.568 53.050 -0.464 0.000 0.907 161 N CB 1.929 40.245 38.487 -0.284 0.000 1.161 161 N HN 0.317 nan 8.380 nan 0.000 0.488 162 V N 1.816 121.372 119.914 -0.597 0.000 2.680 162 V HA 0.527 4.647 4.120 0.000 0.000 0.309 162 V C -0.294 175.522 176.094 -0.462 0.000 1.052 162 V CA -0.775 61.157 62.300 -0.615 0.000 0.908 162 V CB 2.257 33.455 31.823 -1.042 0.000 1.001 162 V HN 0.304 nan 8.190 nan 0.000 0.431 163 V N 5.758 125.506 119.914 -0.276 0.000 2.482 163 V HA 0.547 4.667 4.120 0.000 0.000 0.295 163 V C -0.510 175.498 176.094 -0.143 0.000 1.026 163 V CA -0.345 61.843 62.300 -0.188 0.000 0.856 163 V CB 1.737 33.466 31.823 -0.156 0.000 1.001 163 V HN 0.683 nan 8.190 nan 0.000 0.424 164 I N 4.395 124.902 120.570 -0.104 0.000 2.406 164 I HA 0.575 4.745 4.170 0.000 0.000 0.290 164 I C -0.298 175.755 176.117 -0.107 0.000 0.999 164 I CA -0.540 60.728 61.300 -0.053 0.000 1.124 164 I CB 1.990 40.011 38.000 0.035 0.000 1.289 164 I HN 0.524 nan 8.210 nan 0.000 0.441 165 K N 5.186 125.429 120.400 -0.261 0.000 2.427 165 K HA 0.475 4.795 4.320 0.000 0.000 0.252 165 K C -1.882 174.509 176.600 -0.349 0.000 0.931 165 K CA -0.678 55.374 56.287 -0.392 0.000 0.793 165 K CB 2.125 34.260 32.500 -0.609 0.000 1.211 165 K HN 0.424 nan 8.250 nan 0.000 0.426 166 Y N 2.756 122.640 120.300 -0.693 0.000 2.338 166 Y HA 0.346 4.896 4.550 0.000 0.000 0.333 166 Y C -1.370 174.310 175.900 -0.366 0.000 0.968 166 Y CA -0.993 56.734 58.100 -0.621 0.000 1.123 166 Y CB 1.458 39.169 38.460 -1.248 0.000 1.165 166 Y HN 0.569 nan 8.280 nan 0.000 0.452 167 D N 5.613 125.507 120.400 -0.843 0.000 2.392 167 D HA 0.318 4.958 4.640 0.000 0.000 0.228 167 D C 0.609 176.438 176.300 -0.784 0.000 1.074 167 D CA 0.083 53.733 54.000 -0.584 0.000 0.838 167 D CB 2.038 42.655 40.800 -0.305 0.000 1.067 167 D HN 0.822 nan 8.370 nan 0.000 0.511 168 A N 2.570 125.090 122.820 -0.501 0.000 1.940 168 A HA -0.221 4.099 4.320 0.000 0.000 0.219 168 A C 2.195 179.681 177.584 -0.164 0.000 1.176 168 A CA 2.043 53.934 52.037 -0.244 0.000 0.631 168 A CB -0.320 18.690 19.000 0.017 0.000 0.814 168 A HN 0.557 nan 8.150 nan 0.000 0.446 169 S N -0.232 115.379 115.700 -0.149 0.000 2.368 169 S HA -0.176 4.294 4.470 0.000 0.000 0.225 169 S C 1.834 176.370 174.600 -0.106 0.000 1.030 169 S CA 2.111 60.253 58.200 -0.097 0.000 0.999 169 S CB -1.180 61.972 63.200 -0.081 0.000 0.844 169 S HN 0.810 nan 8.310 nan 0.000 0.459 170 T N -1.952 112.508 114.554 -0.157 0.000 3.037 170 T HA 0.353 4.703 4.350 0.000 0.000 0.251 170 T C 0.626 175.250 174.700 -0.126 0.000 1.079 170 T CA 0.229 62.250 62.100 -0.132 0.000 1.067 170 T CB -0.489 68.292 68.868 -0.145 0.000 0.948 170 T HN 0.481 nan 8.240 nan 0.000 0.496 171 K N 0.510 120.786 120.400 -0.206 0.000 3.281 171 K HA -0.114 4.206 4.320 0.000 0.000 0.295 171 K C -0.546 176.054 176.600 -0.000 0.000 1.233 171 K CA 0.422 56.660 56.287 -0.082 0.000 0.866 171 K CB -2.007 30.533 32.500 0.066 0.000 1.265 171 K HN 0.552 nan 8.250 nan 0.000 0.482 172 I N 1.746 122.217 120.570 -0.165 0.000 2.371 172 I HA 0.137 4.307 4.170 0.000 0.000 0.290 172 I C 0.075 176.261 176.117 0.114 0.000 1.028 172 I CA -0.829 60.450 61.300 -0.034 0.000 1.345 172 I CB 0.733 38.648 38.000 -0.142 0.000 1.407 172 I HN -0.007 nan 8.210 nan 0.000 0.501 173 L N 8.785 130.173 121.223 0.275 0.000 2.276 173 L HA 0.414 4.754 4.340 0.000 0.000 0.286 173 L C -0.607 176.444 176.870 0.302 0.000 1.024 173 L CA 0.037 55.088 54.840 0.352 0.000 0.826 173 L CB 0.386 42.642 42.059 0.327 0.000 1.211 173 L HN 0.594 nan 8.230 nan 0.000 0.422 174 H N 3.251 122.349 119.070 0.047 0.000 2.538 174 H HA 0.755 5.311 4.556 0.000 0.000 0.353 174 H C -0.843 174.510 175.328 0.043 0.000 1.109 174 H CA -1.306 54.764 56.048 0.036 0.000 1.192 174 H CB 1.742 31.506 29.762 0.003 0.000 1.555 174 H HN 0.473 nan 8.280 nan 0.000 0.518 175 V N 2.312 122.299 119.914 0.120 0.000 2.715 175 V HA 0.717 4.837 4.120 0.000 0.000 0.310 175 V C -1.163 174.971 176.094 0.065 0.000 1.054 175 V CA -0.671 61.668 62.300 0.064 0.000 0.928 175 V CB 1.693 33.586 31.823 0.117 0.000 1.007 175 V HN 0.673 nan 8.190 nan 0.000 0.437 176 V N 6.100 126.020 119.914 0.009 0.000 2.588 176 V HA 0.600 4.720 4.120 0.000 0.000 0.304 176 V C -0.681 175.381 176.094 -0.053 0.000 1.042 176 V CA -0.517 61.781 62.300 -0.003 0.000 0.877 176 V CB 1.532 33.328 31.823 -0.044 0.000 0.996 176 V HN 0.984 nan 8.190 nan 0.000 0.425 177 L N 6.399 127.603 121.223 -0.031 0.000 2.349 177 L HA 0.838 5.178 4.340 0.000 0.000 0.278 177 L C -0.934 175.806 176.870 -0.217 0.000 0.996 177 L CA -0.052 54.680 54.840 -0.180 0.000 0.825 177 L CB 1.799 43.782 42.059 -0.127 0.000 1.243 177 L HN 0.437 nan 8.230 nan 0.000 0.412 178 V N 5.508 125.174 119.914 -0.412 0.000 2.588 178 V HA 0.467 4.588 4.120 0.000 0.000 0.304 178 V C -0.902 174.913 176.094 -0.465 0.000 1.042 178 V CA -0.307 61.806 62.300 -0.312 0.000 0.877 178 V CB 1.721 33.425 31.823 -0.197 0.000 0.996 178 V HN 0.533 nan 8.190 nan 0.000 0.425 179 F N 6.433 126.361 119.950 -0.037 0.000 2.291 179 F HA 0.403 4.930 4.527 0.000 0.000 0.368 179 F C -1.044 174.733 175.800 -0.039 0.000 1.085 179 F CA -2.328 55.645 58.000 -0.046 0.000 1.165 179 F CB 1.381 40.402 39.000 0.036 0.000 1.429 179 F HN 0.373 nan 8.300 nan 0.000 0.503 180 P HA -0.222 nan 4.420 nan 0.000 0.217 180 P C 1.397 178.728 177.300 0.052 0.000 1.148 180 P CA 1.469 64.588 63.100 0.031 0.000 0.834 180 P CB 0.366 32.061 31.700 -0.008 0.000 0.783 181 S N -0.248 115.497 115.700 0.075 0.000 2.387 181 S HA 0.005 4.476 4.470 0.000 0.000 0.226 181 S C 1.956 176.588 174.600 0.053 0.000 1.026 181 S CA 0.916 59.148 58.200 0.053 0.000 0.972 181 S CB -0.647 62.580 63.200 0.045 0.000 0.814 181 S HN 0.183 nan 8.310 nan 0.000 0.477 182 L N 0.200 121.474 121.223 0.085 0.000 2.446 182 L HA 0.258 4.598 4.340 0.000 0.000 0.219 182 L C 1.843 178.753 176.870 0.067 0.000 1.116 182 L CA 0.505 55.387 54.840 0.071 0.000 0.844 182 L CB -0.732 41.376 42.059 0.082 0.000 0.970 182 L HN 0.482 nan 8.230 nan 0.000 0.457 183 G N 1.089 109.932 108.800 0.071 0.000 2.168 183 G HA2 -0.302 3.658 3.960 0.000 0.000 0.263 183 G HA3 -0.302 3.658 3.960 0.000 0.000 0.263 183 G C 0.462 175.372 174.900 0.017 0.000 0.977 183 G CA 0.548 45.668 45.100 0.033 0.000 0.659 183 G HN 0.442 nan 8.290 nan 0.000 0.533 184 T N -0.824 113.768 114.554 0.062 0.000 2.897 184 T HA 0.685 5.035 4.350 0.000 0.000 0.294 184 T C 0.190 174.808 174.700 -0.137 0.000 1.004 184 T CA -0.436 61.643 62.100 -0.034 0.000 1.106 184 T CB 2.091 71.010 68.868 0.084 0.000 0.949 184 T HN 0.578 nan 8.240 nan 0.000 0.520 185 I N 2.381 122.735 120.570 -0.360 0.000 2.466 185 I HA 0.397 4.567 4.170 0.000 0.000 0.289 185 I C -1.256 174.570 176.117 -0.484 0.000 1.026 185 I CA -1.165 59.955 61.300 -0.299 0.000 1.078 185 I CB 1.669 39.577 38.000 -0.154 0.000 1.249 185 I HN 0.645 nan 8.210 nan 0.000 0.429 186 Y N 3.196 123.517 120.300 0.034 0.000 2.376 186 Y HA 0.590 5.140 4.550 0.000 0.000 0.340 186 Y C 0.301 176.232 175.900 0.051 0.000 0.965 186 Y CA -0.766 57.380 58.100 0.077 0.000 1.078 186 Y CB 2.320 40.855 38.460 0.126 0.000 1.193 186 Y HN 0.411 nan 8.280 nan 0.000 0.452 187 T N 4.750 119.425 114.554 0.202 0.000 2.900 187 T HA 0.781 5.131 4.350 0.000 0.000 0.295 187 T C -1.534 173.256 174.700 0.150 0.000 1.044 187 T CA -0.556 61.630 62.100 0.143 0.000 0.995 187 T CB 0.877 69.800 68.868 0.091 0.000 1.072 187 T HN 0.682 nan 8.240 nan 0.000 0.473 188 I N 2.664 123.317 120.570 0.137 0.000 2.841 188 I HA 0.760 4.930 4.170 0.000 0.000 0.298 188 I C -1.609 174.585 176.117 0.127 0.000 1.304 188 I CA -0.635 60.740 61.300 0.125 0.000 1.019 188 I CB 1.842 39.919 38.000 0.129 0.000 1.282 188 I HN 0.918 nan 8.210 nan 0.000 0.432 189 A N 4.447 127.329 122.820 0.104 0.000 2.587 189 A HA 0.843 5.163 4.320 0.000 0.000 0.293 189 A C -1.903 175.729 177.584 0.080 0.000 1.087 189 A CA -0.363 51.738 52.037 0.107 0.000 0.692 189 A CB 2.041 21.080 19.000 0.065 0.000 1.291 189 A HN 0.678 nan 8.150 nan 0.000 0.407 190 D N -0.506 119.947 120.400 0.088 0.000 2.694 190 D HA 0.413 5.053 4.640 0.000 0.000 0.260 190 D C -1.453 174.899 176.300 0.087 0.000 1.250 190 D CA -0.316 53.728 54.000 0.072 0.000 0.763 190 D CB 1.204 42.048 40.800 0.074 0.000 1.311 190 D HN 0.473 nan 8.370 nan 0.000 0.420 191 I N 1.350 121.961 120.570 0.067 0.000 2.331 191 I HA 0.451 4.621 4.170 0.000 0.000 0.292 191 I C -0.361 175.812 176.117 0.094 0.000 0.998 191 I CA -0.746 60.602 61.300 0.080 0.000 1.267 191 I CB 1.427 39.451 38.000 0.040 0.000 1.386 191 I HN 0.051 nan 8.210 nan 0.000 0.476 192 V N 4.810 124.816 119.914 0.154 0.000 2.623 192 V HA 0.238 4.358 4.120 0.000 0.000 0.304 192 V C -0.675 175.493 176.094 0.123 0.000 1.054 192 V CA -0.644 61.719 62.300 0.105 0.000 0.882 192 V CB 2.252 34.120 31.823 0.075 0.000 1.002 192 V HN 0.624 nan 8.190 nan 0.000 0.424 193 D N 4.030 124.455 120.400 0.041 0.000 2.485 193 D HA 0.366 5.006 4.640 0.000 0.000 0.221 193 D C 1.132 177.392 176.300 -0.068 0.000 1.112 193 D CA -0.204 53.806 54.000 0.016 0.000 0.911 193 D CB 1.083 41.867 40.800 -0.026 0.000 1.019 193 D HN 0.453 nan 8.370 nan 0.000 0.516 194 L N 2.817 123.987 121.223 -0.088 0.000 2.021 194 L HA -0.222 4.118 4.340 0.000 0.000 0.215 194 L C 2.463 179.187 176.870 -0.243 0.000 1.074 194 L CA 1.200 55.968 54.840 -0.120 0.000 0.760 194 L CB -0.404 41.607 42.059 -0.079 0.000 0.889 194 L HN 0.369 nan 8.230 nan 0.000 0.433 195 K N -0.080 120.024 120.400 -0.494 0.000 2.160 195 K HA -0.286 4.034 4.320 0.000 0.000 0.206 195 K C 2.211 178.393 176.600 -0.697 0.000 1.047 195 K CA 1.731 57.329 56.287 -1.149 0.000 0.930 195 K CB 0.029 31.978 32.500 -0.918 0.000 0.720 195 K HN 0.139 nan 8.250 nan 0.000 0.450 196 Q N -0.307 119.293 119.800 -0.333 0.000 2.245 196 Q HA -0.052 4.288 4.340 0.000 0.000 0.201 196 Q C 1.682 177.635 176.000 -0.078 0.000 0.955 196 Q CA 1.174 56.873 55.803 -0.172 0.000 0.870 196 Q CB 0.568 29.239 28.738 -0.113 0.000 0.945 196 Q HN 0.358 nan 8.270 nan 0.000 0.461 197 V N -3.650 116.230 119.914 -0.057 0.000 3.379 197 V HA 0.359 4.479 4.120 0.000 0.000 0.249 197 V C 0.607 176.749 176.094 0.080 0.000 1.184 197 V CA -0.007 62.294 62.300 0.002 0.000 1.106 197 V CB 0.061 31.870 31.823 -0.023 0.000 0.826 197 V HN 0.007 nan 8.190 nan 0.000 0.465 198 L N 1.810 123.115 121.223 0.136 0.000 2.319 198 L HA 0.629 4.969 4.340 0.000 0.000 0.267 198 L C -2.462 174.701 176.870 0.488 0.000 1.011 198 L CA -2.108 52.887 54.840 0.258 0.000 0.818 198 L CB 2.347 44.552 42.059 0.244 0.000 1.316 198 L HN -0.031 nan 8.230 nan 0.000 0.432 199 P HA 0.136 nan 4.420 nan 0.000 0.276 199 P C -0.204 177.144 177.300 0.079 0.000 1.261 199 P CA -0.359 62.892 63.100 0.251 0.000 0.800 199 P CB 0.937 32.696 31.700 0.098 0.000 1.066 200 E N -0.540 119.376 120.200 -0.473 0.000 2.118 200 E HA -0.063 4.287 4.350 0.000 0.000 0.195 200 E C 0.320 176.757 176.600 -0.272 0.000 0.992 200 E CA 1.179 57.094 56.400 -0.810 0.000 0.804 200 E CB -0.069 29.128 29.700 -0.839 0.000 0.741 200 E HN 0.314 nan 8.360 nan 0.000 0.458 201 S N 0.103 115.717 115.700 -0.142 0.000 2.454 201 S HA 0.430 4.900 4.470 0.000 0.000 0.306 201 S C -0.457 174.134 174.600 -0.014 0.000 1.100 201 S CA -0.810 57.356 58.200 -0.058 0.000 1.087 201 S CB 1.706 64.868 63.200 -0.064 0.000 1.019 201 S HN 0.146 nan 8.310 nan 0.000 0.480 202 V N 1.579 121.492 119.914 -0.000 0.000 3.167 202 V HA 0.679 4.799 4.120 0.000 0.000 0.310 202 V C -0.883 175.178 176.094 -0.055 0.000 1.207 202 V CA -1.197 61.097 62.300 -0.010 0.000 1.059 202 V CB 1.752 33.586 31.823 0.018 0.000 1.079 202 V HN 0.788 nan 8.190 nan 0.000 0.446 203 N N -0.396 118.244 118.700 -0.100 0.000 2.370 203 N HA 0.781 5.521 4.740 0.000 0.000 0.303 203 N C -1.036 174.286 175.510 -0.313 0.000 1.103 203 N CA -0.679 52.276 53.050 -0.158 0.000 0.848 203 N CB 2.380 40.775 38.487 -0.153 0.000 1.235 203 N HN 0.923 nan 8.380 nan 0.000 0.496 204 V N -1.397 118.322 119.914 -0.325 0.000 2.769 204 V HA 1.050 5.170 4.120 0.000 0.000 0.312 204 V C 0.236 176.021 176.094 -0.515 0.000 1.061 204 V CA -0.329 61.656 62.300 -0.524 0.000 0.931 204 V CB 1.087 32.715 31.823 -0.324 0.000 1.010 204 V HN 0.843 nan 8.190 nan 0.000 0.433 205 G N 1.977 110.108 108.800 -1.115 0.000 2.325 205 G HA2 0.552 4.512 3.960 0.000 0.000 0.295 205 G HA3 0.552 4.512 3.960 0.000 0.000 0.295 205 G C -1.944 172.168 174.900 -1.313 0.000 1.274 205 G CA -0.662 43.843 45.100 -0.993 0.000 0.857 205 G HN 0.801 nan 8.290 nan 0.000 0.499 206 F N -0.085 119.634 119.950 -0.385 0.000 2.598 206 F HA 0.878 5.405 4.527 0.000 0.000 0.327 206 F C 0.563 176.401 175.800 0.062 0.000 1.057 206 F CA -0.779 57.114 58.000 -0.180 0.000 0.957 206 F CB 2.597 41.389 39.000 -0.347 0.000 1.278 206 F HN 0.564 nan 8.300 nan 0.000 0.484 207 S N 0.561 116.385 115.700 0.208 0.000 2.543 207 S HA 0.881 5.351 4.470 0.000 0.000 0.271 207 S C -1.475 173.121 174.600 -0.007 0.000 1.148 207 S CA -0.261 57.970 58.200 0.053 0.000 0.914 207 S CB 1.247 64.374 63.200 -0.121 0.000 1.096 207 S HN 1.107 nan 8.310 nan 0.000 0.471 208 A N 2.193 124.986 122.820 -0.045 0.000 2.569 208 A HA 1.053 5.373 4.320 0.000 0.000 0.290 208 A C -0.884 176.636 177.584 -0.107 0.000 1.136 208 A CA -0.284 51.653 52.037 -0.166 0.000 0.710 208 A CB 1.381 20.184 19.000 -0.328 0.000 1.303 208 A HN 1.894 nan 8.150 nan 0.000 0.413 209 A N -0.117 122.603 122.820 -0.166 0.000 2.589 209 A HA 0.825 5.145 4.320 0.000 0.000 0.296 209 A C -0.238 177.380 177.584 0.058 0.000 1.062 209 A CA 0.204 52.224 52.037 -0.027 0.000 0.686 209 A CB 0.862 19.853 19.000 -0.015 0.000 1.282 209 A HN 2.011 nan 8.150 nan 0.000 0.404 210 T N -0.695 113.924 114.554 0.109 0.000 2.922 210 T HA 0.728 5.079 4.350 0.000 0.000 0.281 210 T C 0.846 175.587 174.700 0.068 0.000 1.005 210 T CA -0.112 62.092 62.100 0.174 0.000 0.982 210 T CB 0.963 69.969 68.868 0.229 0.000 1.158 210 T HN 1.949 nan 8.240 nan 0.000 0.566 211 G N 0.349 109.213 108.800 0.107 0.000 2.187 211 G HA2 0.198 4.158 3.960 0.000 0.000 0.239 211 G HA3 0.198 4.158 3.960 0.000 0.000 0.239 211 G C -0.315 174.550 174.900 -0.059 0.000 1.200 211 G CA -0.079 45.042 45.100 0.035 0.000 0.888 211 G HN 0.936 nan 8.290 nan 0.000 0.482 212 D N 2.299 122.598 120.400 -0.167 0.000 2.304 212 D HA 0.314 4.954 4.640 0.000 0.000 0.250 212 D C -1.035 175.079 176.300 -0.310 0.000 1.107 212 D CA -1.641 52.215 54.000 -0.239 0.000 0.885 212 D CB 1.455 42.139 40.800 -0.193 0.000 1.192 212 D HN 0.054 nan 8.370 nan 0.000 0.436 213 P HA -0.204 nan 4.420 nan 0.000 0.217 213 P C 1.191 178.362 177.300 -0.215 0.000 1.148 213 P CA 1.291 63.992 63.100 -0.665 0.000 0.828 213 P CB 0.008 31.327 31.700 -0.635 0.000 0.783 214 S N -1.213 114.398 115.700 -0.149 0.000 2.440 214 S HA -0.123 4.347 4.470 0.000 0.000 0.238 214 S C 2.150 176.747 174.600 -0.006 0.000 1.010 214 S CA 1.443 59.608 58.200 -0.058 0.000 0.972 214 S CB -1.788 61.379 63.200 -0.055 0.000 0.774 214 S HN 0.241 nan 8.310 nan 0.000 0.501 215 G N 0.918 109.719 108.800 0.000 0.000 2.650 215 G HA2 0.103 4.063 3.960 0.000 0.000 0.214 215 G HA3 0.103 4.063 3.960 0.000 0.000 0.214 215 G C 0.576 175.572 174.900 0.159 0.000 1.136 215 G CA 0.064 45.202 45.100 0.063 0.000 0.789 215 G HN 0.578 nan 8.290 nan 0.000 0.536 216 K N -1.165 119.368 120.400 0.223 0.000 3.130 216 K HA -0.160 4.160 4.320 0.000 0.000 0.282 216 K C -0.393 176.361 176.600 0.256 0.000 1.145 216 K CA 0.884 57.342 56.287 0.286 0.000 0.831 216 K CB -0.822 31.765 32.500 0.146 0.000 1.226 216 K HN 0.339 nan 8.250 nan 0.000 0.478 217 Q N 0.362 120.358 119.800 0.327 0.000 2.363 217 Q HA 0.214 4.554 4.340 0.000 0.000 0.265 217 Q C 0.456 176.450 176.000 -0.010 0.000 1.032 217 Q CA -0.162 55.696 55.803 0.091 0.000 0.746 217 Q CB 1.601 30.389 28.738 0.083 0.000 1.237 217 Q HN 0.164 nan 8.270 nan 0.000 0.475 218 R N 1.648 121.803 120.500 -0.575 0.000 2.189 218 R HA -0.034 4.306 4.340 0.000 0.000 0.223 218 R C 0.768 176.792 176.300 -0.459 0.000 1.092 218 R CA 0.868 56.306 56.100 -1.103 0.000 0.989 218 R CB 0.488 30.073 30.300 -1.192 0.000 0.876 218 R HN 0.411 nan 8.270 nan 0.000 0.457 219 N N 0.291 118.822 118.700 -0.281 0.000 2.463 219 N HA -0.013 4.727 4.740 0.000 0.000 0.181 219 N C -0.153 175.440 175.510 0.139 0.000 1.078 219 N CA 0.548 53.526 53.050 -0.120 0.000 0.902 219 N CB 0.345 38.725 38.487 -0.180 0.000 0.970 219 N HN 0.090 nan 8.380 nan 0.000 0.451 220 A N 0.697 123.605 122.820 0.148 0.000 2.981 220 A HA 0.341 4.661 4.320 0.000 0.000 0.280 220 A C 0.479 178.224 177.584 0.269 0.000 1.797 220 A CA 0.231 52.423 52.037 0.259 0.000 1.456 220 A CB -0.485 18.686 19.000 0.285 0.000 1.057 220 A HN 0.081 nan 8.150 nan 0.000 0.602 221 T N 0.556 115.269 114.554 0.265 0.000 2.749 221 T HA 0.627 4.977 4.350 0.000 0.000 0.310 221 T C -1.466 173.312 174.700 0.130 0.000 1.496 221 T CA 0.039 62.279 62.100 0.234 0.000 1.006 221 T CB 1.244 70.277 68.868 0.276 0.000 1.457 221 T HN 0.927 nan 8.240 nan 0.000 0.497 222 E N -0.559 119.661 120.200 0.033 0.000 2.421 222 E HA 0.473 4.824 4.350 0.000 0.000 0.276 222 E C -1.319 175.122 176.600 -0.264 0.000 1.154 222 E CA -1.178 55.142 56.400 -0.134 0.000 0.883 222 E CB 0.321 29.934 29.700 -0.145 0.000 1.429 222 E HN 0.712 nan 8.360 nan 0.000 0.436 223 T N -1.595 112.780 114.554 -0.297 0.000 2.918 223 T HA 0.541 4.891 4.350 0.000 0.000 0.283 223 T C -0.451 173.952 174.700 -0.495 0.000 1.001 223 T CA -0.577 61.369 62.100 -0.257 0.000 1.041 223 T CB 0.672 69.477 68.868 -0.105 0.000 1.028 223 T HN 0.579 nan 8.240 nan 0.000 0.511 224 H N 0.026 119.108 119.070 0.020 0.000 2.538 224 H HA 0.360 4.916 4.556 0.000 0.000 0.239 224 H C -1.160 174.146 175.328 -0.037 0.000 1.401 224 H CA -0.816 55.225 56.048 -0.012 0.000 1.499 224 H CB 0.293 30.045 29.762 -0.017 0.000 1.624 224 H HN 0.545 nan 8.280 nan 0.000 0.524 225 D N 1.836 122.276 120.400 0.067 0.000 2.175 225 D HA 0.328 4.969 4.640 0.000 0.000 0.248 225 D C 0.177 176.504 176.300 0.046 0.000 1.047 225 D CA -0.293 53.728 54.000 0.035 0.000 0.883 225 D CB 2.150 42.981 40.800 0.052 0.000 1.180 225 D HN 0.379 nan 8.370 nan 0.000 0.438 226 I N 2.623 123.164 120.570 -0.048 0.000 2.382 226 I HA 0.052 4.222 4.170 0.000 0.000 0.286 226 I C 0.610 176.835 176.117 0.180 0.000 1.002 226 I CA -0.592 60.682 61.300 -0.043 0.000 1.135 226 I CB 1.706 39.431 38.000 -0.457 0.000 1.288 226 I HN 0.113 nan 8.210 nan 0.000 0.448 227 L N 4.308 125.670 121.223 0.233 0.000 2.127 227 L HA 0.123 4.463 4.340 0.000 0.000 0.203 227 L C 0.950 177.986 176.870 0.276 0.000 1.080 227 L CA 0.955 55.941 54.840 0.244 0.000 0.768 227 L CB -0.683 41.461 42.059 0.142 0.000 0.924 227 L HN 0.732 nan 8.230 nan 0.000 0.444 228 S N -3.344 112.544 115.700 0.314 0.000 2.596 228 S HA 0.587 5.057 4.470 0.000 0.000 0.270 228 S C -1.932 173.011 174.600 0.571 0.000 1.155 228 S CA -0.751 57.611 58.200 0.270 0.000 0.827 228 S CB 2.186 65.480 63.200 0.157 0.000 1.130 228 S HN 0.115 nan 8.310 nan 0.000 0.467 229 W N 1.913 123.425 121.300 0.353 0.000 3.775 229 W HA 0.613 5.273 4.660 0.000 0.000 0.315 229 W C -1.479 175.293 176.519 0.422 0.000 1.169 229 W CA -0.257 57.411 57.345 0.539 0.000 1.266 229 W CB 1.254 31.201 29.460 0.812 0.000 1.269 229 W HN 1.229 nan 8.180 nan 0.000 0.471 230 S N 4.861 120.719 115.700 0.262 0.000 2.542 230 S HA 0.897 5.367 4.470 0.000 0.000 0.293 230 S C -1.548 172.819 174.600 -0.388 0.000 1.089 230 S CA -0.627 57.450 58.200 -0.205 0.000 0.961 230 S CB 2.576 65.716 63.200 -0.101 0.000 1.062 230 S HN 0.683 nan 8.310 nan 0.000 0.483 231 F N 1.127 120.430 119.950 -1.078 0.000 2.596 231 F HA 0.705 5.232 4.527 0.000 0.000 0.311 231 F C -0.813 174.525 175.800 -0.770 0.000 1.116 231 F CA -0.124 57.282 58.000 -0.990 0.000 0.957 231 F CB 2.064 40.094 39.000 -1.616 0.000 1.250 231 F HN 0.825 nan 8.300 nan 0.000 0.444 232 S N 4.205 119.336 115.700 -0.949 0.000 2.575 232 S HA 0.911 5.381 4.470 0.000 0.000 0.278 232 S C -1.546 172.697 174.600 -0.595 0.000 1.139 232 S CA -0.113 57.764 58.200 -0.539 0.000 0.954 232 S CB 1.334 64.341 63.200 -0.320 0.000 1.054 232 S HN 1.209 nan 8.310 nan 0.000 0.483 233 A N 2.589 125.295 122.820 -0.190 0.000 2.414 233 A HA 0.857 5.177 4.320 0.000 0.000 0.306 233 A C -0.653 176.978 177.584 0.077 0.000 1.054 233 A CA -0.682 51.370 52.037 0.026 0.000 0.724 233 A CB 2.008 21.176 19.000 0.279 0.000 1.267 233 A HN 0.853 nan 8.150 nan 0.000 0.418 234 S N 1.899 117.660 115.700 0.102 0.000 2.789 234 S HA 0.492 4.962 4.470 0.000 0.000 0.286 234 S C -1.255 173.411 174.600 0.110 0.000 1.153 234 S CA -0.385 57.863 58.200 0.080 0.000 1.084 234 S CB 0.193 63.414 63.200 0.036 0.000 1.036 234 S HN 0.722 nan 8.310 nan 0.000 0.484 235 L N 7.545 128.838 121.223 0.116 0.000 2.272 235 L HA 0.519 4.859 4.340 0.000 0.000 0.284 235 L C -2.054 174.870 176.870 0.091 0.000 1.045 235 L CA -2.120 52.796 54.840 0.126 0.000 0.842 235 L CB 1.364 43.506 42.059 0.138 0.000 1.224 235 L HN 0.480 nan 8.230 nan 0.000 0.430 236 P HA 0.280 nan 4.420 nan 0.000 0.266 236 P C -0.206 177.130 177.300 0.060 0.000 1.215 236 P CA 0.414 63.549 63.100 0.059 0.000 0.763 236 P CB 1.217 32.947 31.700 0.050 0.000 0.806 237 G N 0.000 108.829 108.800 0.048 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 45.126 45.100 0.044 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925