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 2zmn_1_C 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 0.000 176.637 176.600 0.062 0.000 0.988 1 K CA 0.000 56.319 56.287 0.053 0.000 0.838 1 K CB 0.000 32.536 32.500 0.060 0.000 1.064 2 T N 2.454 117.045 114.554 0.062 0.000 3.829 2 T HA 0.318 4.669 4.350 0.000 0.000 0.332 2 T C -0.687 174.053 174.700 0.067 0.000 0.845 2 T CA -0.455 61.682 62.100 0.061 0.000 1.010 2 T CB 0.605 69.495 68.868 0.036 0.000 1.051 2 T HN 0.535 nan 8.240 nan 0.000 0.465 3 I N 3.125 123.756 120.570 0.101 0.000 2.566 3 I HA 0.815 4.985 4.170 0.000 0.000 0.303 3 I C -0.491 175.683 176.117 0.094 0.000 0.983 3 I CA -0.073 61.300 61.300 0.122 0.000 1.235 3 I CB 1.161 39.270 38.000 0.181 0.000 1.386 3 I HN 0.721 nan 8.210 nan 0.000 0.494 4 S N 6.204 121.940 115.700 0.061 0.000 2.596 4 S HA 0.420 4.890 4.470 0.000 0.000 0.305 4 S C -1.084 173.462 174.600 -0.089 0.000 1.086 4 S CA -0.886 57.261 58.200 -0.088 0.000 0.909 4 S CB 0.387 63.518 63.200 -0.114 0.000 1.106 4 S HN 0.644 nan 8.310 nan 0.000 0.450 5 F N 0.918 120.713 119.950 -0.257 0.000 2.611 5 F HA 0.935 5.462 4.527 0.000 0.000 0.324 5 F C -0.529 175.019 175.800 -0.421 0.000 1.061 5 F CA -0.989 56.775 58.000 -0.394 0.000 0.954 5 F CB 1.229 39.869 39.000 -0.601 0.000 1.301 5 F HN 0.730 nan 8.300 nan 0.000 0.482 6 N N 0.248 118.778 118.700 -0.283 0.000 2.287 6 N HA 0.592 5.333 4.740 0.000 0.000 0.289 6 N C -2.349 172.905 175.510 -0.427 0.000 1.066 6 N CA -0.556 52.334 53.050 -0.266 0.000 0.841 6 N CB 1.553 39.936 38.487 -0.174 0.000 1.599 6 N HN 0.593 nan 8.380 nan 0.000 0.476 7 F N 1.937 121.905 119.950 0.031 0.000 2.553 7 F HA 0.437 4.964 4.527 0.000 0.000 0.335 7 F C 1.106 176.821 175.800 -0.141 0.000 1.148 7 F CA -0.694 57.253 58.000 -0.088 0.000 0.963 7 F CB 1.636 40.543 39.000 -0.155 0.000 1.217 7 F HN 0.582 nan 8.300 nan 0.000 0.441 8 N N 1.149 119.866 118.700 0.029 0.000 2.333 8 N HA -0.027 4.713 4.740 0.000 0.000 0.178 8 N C 0.078 175.568 175.510 -0.033 0.000 1.018 8 N CA 0.351 53.411 53.050 0.017 0.000 0.882 8 N CB 0.319 38.823 38.487 0.027 0.000 0.984 8 N HN 0.568 nan 8.380 nan 0.000 0.434 9 Q N -0.046 119.698 119.800 -0.094 0.000 2.633 9 Q HA 0.201 4.542 4.340 0.000 0.000 0.289 9 Q C -1.826 174.076 176.000 -0.164 0.000 0.940 9 Q CA -0.651 55.077 55.803 -0.125 0.000 0.785 9 Q CB 0.723 29.498 28.738 0.062 0.000 1.467 9 Q HN -0.084 nan 8.270 nan 0.000 0.401 10 F N 0.556 120.660 119.950 0.256 0.000 2.432 10 F HA 0.570 5.098 4.527 0.000 0.000 0.329 10 F C 0.171 176.173 175.800 0.336 0.000 1.076 10 F CA -0.555 57.607 58.000 0.271 0.000 1.018 10 F CB 1.093 40.143 39.000 0.084 0.000 1.201 10 F HN 0.489 nan 8.300 nan 0.000 0.489 11 H N -0.598 118.631 119.070 0.264 0.000 2.573 11 H HA 0.473 5.029 4.556 0.001 0.000 0.351 11 H C -0.001 175.409 175.328 0.135 0.000 1.163 11 H CA -0.688 55.461 56.048 0.167 0.000 1.205 11 H CB 0.976 30.822 29.762 0.140 0.000 1.605 11 H HN 0.657 nan 8.280 nan 0.000 0.525 12 Q N 0.658 120.568 119.800 0.182 0.000 2.317 12 Q HA 0.373 4.713 4.340 0.000 0.000 0.286 12 Q C 0.519 176.593 176.000 0.124 0.000 1.198 12 Q CA 0.338 56.211 55.803 0.116 0.000 0.973 12 Q CB -2.023 26.758 28.738 0.072 0.000 1.207 12 Q HN 1.217 nan 8.270 nan 0.000 0.416 13 N N 1.101 119.863 118.700 0.104 0.000 2.695 13 N HA 0.078 4.818 4.740 0.000 0.000 0.281 13 N C -0.371 175.205 175.510 0.110 0.000 1.648 13 N CA 0.749 53.849 53.050 0.082 0.000 1.250 13 N CB -1.218 nan 38.487 nan 0.000 0.876 13 N HN 1.322 nan 8.380 nan 0.000 0.473 14 E N 0.514 120.777 120.200 0.106 0.000 2.202 14 E HA 0.696 5.046 4.350 0.000 0.000 0.272 14 E C 1.182 177.824 176.600 0.069 0.000 0.951 14 E CA 0.562 57.037 56.400 0.125 0.000 0.813 14 E CB 1.345 31.164 29.700 0.198 0.000 1.151 14 E HN 1.053 nan 8.360 nan 0.000 0.398 15 E N 2.973 123.206 120.200 0.054 0.000 2.494 15 E HA -0.026 4.324 4.350 0.000 0.000 0.193 15 E C 0.767 177.349 176.600 -0.030 0.000 1.074 15 E CA 0.831 57.234 56.400 0.006 0.000 0.867 15 E CB -0.379 29.321 29.700 -0.000 0.000 0.924 15 E HN 0.613 nan 8.360 nan 0.000 0.502 16 Q N -1.239 118.568 119.800 0.012 0.000 2.342 16 Q HA 0.360 4.700 4.340 0.000 0.000 0.261 16 Q C 0.652 176.597 176.000 -0.092 0.000 0.841 16 Q CA -0.290 55.468 55.803 -0.076 0.000 0.969 16 Q CB 0.949 29.770 28.738 0.138 0.000 1.136 16 Q HN 0.398 nan 8.270 nan 0.000 0.528 17 L N 1.409 122.644 121.223 0.020 0.000 2.399 17 L HA 0.318 4.658 4.340 0.000 0.000 0.266 17 L C 0.082 176.930 176.870 -0.036 0.000 1.114 17 L CA -0.363 54.478 54.840 0.002 0.000 0.804 17 L CB 0.830 42.885 42.059 -0.006 0.000 1.146 17 L HN -0.160 nan 8.230 nan 0.000 0.451 18 K N 3.428 123.809 120.400 -0.032 0.000 2.521 18 K HA 0.361 4.681 4.320 0.000 0.000 0.248 18 K C -1.316 175.268 176.600 -0.027 0.000 0.978 18 K CA -0.770 55.492 56.287 -0.041 0.000 0.947 18 K CB 1.079 33.544 32.500 -0.057 0.000 1.165 18 K HN 0.267 nan 8.250 nan 0.000 0.445 19 L N 2.983 124.188 121.223 -0.030 0.000 2.326 19 L HA 0.361 4.701 4.340 0.000 0.000 0.278 19 L C 0.336 177.193 176.870 -0.023 0.000 1.092 19 L CA 0.143 54.964 54.840 -0.031 0.000 0.810 19 L CB 1.181 43.216 42.059 -0.039 0.000 1.153 19 L HN 0.419 nan 8.230 nan 0.000 0.439 20 Q N 3.468 123.257 119.800 -0.018 0.000 2.372 20 Q HA 0.616 4.957 4.340 0.000 0.000 0.273 20 Q C -0.358 175.632 176.000 -0.016 0.000 1.078 20 Q CA -0.978 54.816 55.803 -0.014 0.000 0.806 20 Q CB 2.619 31.353 28.738 -0.007 0.000 1.332 20 Q HN 0.427 nan 8.270 nan 0.000 0.435 21 R N 0.692 121.182 120.500 -0.016 0.000 3.815 21 R HA -0.226 4.114 4.340 0.000 0.000 0.470 21 R C 0.400 176.692 176.300 -0.013 0.000 0.241 21 R CA 1.587 57.678 56.100 -0.016 0.000 1.481 21 R CB -1.458 28.830 30.300 -0.019 0.000 0.988 21 R HN 0.856 nan 8.270 nan 0.000 0.570 22 D N 1.336 121.730 120.400 -0.009 0.000 2.311 22 D HA 0.054 4.695 4.640 0.000 0.000 0.212 22 D C 0.581 176.877 176.300 -0.007 0.000 0.972 22 D CA 1.302 55.301 54.000 -0.001 0.000 0.887 22 D CB -0.325 40.481 40.800 0.010 0.000 0.915 22 D HN 0.577 nan 8.370 nan 0.000 0.497 23 A N 1.153 123.962 122.820 -0.018 0.000 2.546 23 A HA 0.302 4.622 4.320 0.000 0.000 0.243 23 A C 0.699 178.259 177.584 -0.040 0.000 1.063 23 A CA 0.117 52.132 52.037 -0.036 0.000 0.757 23 A CB -0.028 18.944 19.000 -0.047 0.000 0.991 23 A HN 0.303 nan 8.150 nan 0.000 0.503 24 R N 1.548 122.018 120.500 -0.050 0.000 2.692 24 R HA 0.650 4.990 4.340 0.000 0.000 0.269 24 R C -1.838 174.428 176.300 -0.056 0.000 1.030 24 R CA -0.913 55.162 56.100 -0.041 0.000 0.882 24 R CB 0.957 31.248 30.300 -0.016 0.000 1.250 24 R HN 0.439 nan 8.270 nan 0.000 0.465 25 I N 3.017 123.567 120.570 -0.034 0.000 2.315 25 I HA 0.191 4.361 4.170 0.000 0.000 0.291 25 I C 0.639 176.766 176.117 0.016 0.000 1.006 25 I CA -0.690 60.600 61.300 -0.015 0.000 1.265 25 I CB 1.779 39.797 38.000 0.031 0.000 1.387 25 I HN 0.844 nan 8.210 nan 0.000 0.475 26 S N 3.654 119.367 115.700 0.021 0.000 2.589 26 S HA 0.065 4.535 4.470 0.000 0.000 0.265 26 S C 1.364 175.984 174.600 0.033 0.000 1.342 26 S CA -0.094 58.121 58.200 0.025 0.000 1.005 26 S CB 1.333 64.549 63.200 0.026 0.000 0.909 26 S HN 0.757 nan 8.310 nan 0.000 0.555 27 S N 1.394 117.108 115.700 0.022 0.000 2.368 27 S HA -0.214 4.256 4.470 0.000 0.000 0.225 27 S C 1.398 176.004 174.600 0.011 0.000 1.030 27 S CA 1.080 59.289 58.200 0.015 0.000 0.999 27 S CB -1.092 62.114 63.200 0.011 0.000 0.844 27 S HN 0.943 nan 8.310 nan 0.000 0.459 28 N N 1.049 119.761 118.700 0.019 0.000 2.413 28 N HA 0.068 4.808 4.740 0.000 0.000 0.207 28 N C -0.189 175.344 175.510 0.039 0.000 1.206 28 N CA 0.729 53.790 53.050 0.020 0.000 0.832 28 N CB -0.296 38.204 38.487 0.022 0.000 1.037 28 N HN 0.377 nan 8.380 nan 0.000 0.467 29 S N -2.068 113.663 115.700 0.052 0.000 3.171 29 S HA -0.158 4.312 4.470 0.000 0.000 0.279 29 S C 0.161 174.891 174.600 0.217 0.000 1.294 29 S CA 0.811 59.079 58.200 0.113 0.000 1.077 29 S CB -2.368 60.876 63.200 0.074 0.000 1.298 29 S HN 0.699 nan 8.310 nan 0.000 0.666 30 V N 0.197 120.206 119.914 0.158 0.000 2.716 30 V HA 0.827 4.947 4.120 0.000 0.000 0.304 30 V C 0.150 176.288 176.094 0.073 0.000 1.053 30 V CA -0.991 61.417 62.300 0.180 0.000 0.984 30 V CB 1.703 33.590 31.823 0.107 0.000 1.021 30 V HN 0.313 nan 8.190 nan 0.000 0.467 31 L N 4.667 125.850 121.223 -0.066 0.000 2.261 31 L HA 0.520 4.861 4.340 0.000 0.000 0.289 31 L C 0.128 176.883 176.870 -0.193 0.000 1.059 31 L CA 0.310 54.949 54.840 -0.336 0.000 0.816 31 L CB 0.275 41.779 42.059 -0.924 0.000 1.191 31 L HN 0.850 nan 8.230 nan 0.000 0.431 32 E N 5.874 126.005 120.200 -0.115 0.000 2.046 32 E HA 0.162 4.512 4.350 0.000 0.000 0.279 32 E C 0.680 177.248 176.600 -0.053 0.000 0.989 32 E CA -0.245 56.123 56.400 -0.054 0.000 0.798 32 E CB 1.272 30.962 29.700 -0.017 0.000 1.086 32 E HN 0.715 nan 8.360 nan 0.000 0.399 33 L N 1.781 122.981 121.223 -0.038 0.000 2.056 33 L HA -0.063 4.277 4.340 0.000 0.000 0.207 33 L C 1.525 178.410 176.870 0.024 0.000 1.078 33 L CA 1.054 55.878 54.840 -0.026 0.000 0.749 33 L CB -0.382 41.659 42.059 -0.030 0.000 0.901 33 L HN 0.511 nan 8.230 nan 0.000 0.433 34 T N -2.760 111.849 114.554 0.093 0.000 2.945 34 T HA 0.247 4.597 4.350 0.000 0.000 0.286 34 T C -0.203 174.544 174.700 0.079 0.000 1.025 34 T CA -0.906 61.262 62.100 0.113 0.000 1.039 34 T CB 2.154 71.169 68.868 0.244 0.000 1.068 34 T HN -0.050 nan 8.240 nan 0.000 0.497 35 K N 0.826 121.269 120.400 0.072 0.000 2.401 35 K HA 0.352 4.673 4.320 0.000 0.000 0.278 35 K C -1.135 175.506 176.600 0.068 0.000 1.018 35 K CA -0.479 55.845 56.287 0.061 0.000 0.981 35 K CB 0.519 33.058 32.500 0.065 0.000 0.933 35 K HN 0.530 nan 8.250 nan 0.000 0.477 36 V N 6.457 126.400 119.914 0.049 0.000 2.498 36 V HA 0.254 4.374 4.120 0.000 0.000 0.283 36 V C -1.066 175.051 176.094 0.038 0.000 1.015 36 V CA -0.711 61.615 62.300 0.043 0.000 0.867 36 V CB 1.477 33.313 31.823 0.021 0.000 1.025 36 V HN 0.559 nan 8.190 nan 0.000 0.441 37 V N 3.641 123.584 119.914 0.047 0.000 2.472 37 V HA 0.608 4.728 4.120 0.000 0.000 0.290 37 V C 0.510 176.625 176.094 0.035 0.000 1.037 37 V CA 0.245 62.569 62.300 0.039 0.000 0.908 37 V CB 0.951 32.801 31.823 0.044 0.000 0.985 37 V HN 1.054 nan 8.190 nan 0.000 0.454 38 N N 3.610 122.325 118.700 0.026 0.000 2.714 38 N HA -0.199 4.541 4.740 0.000 0.000 0.252 38 N C 1.099 176.621 175.510 0.021 0.000 1.014 38 N CA 0.621 53.684 53.050 0.022 0.000 0.735 38 N CB -1.174 37.327 38.487 0.023 0.000 0.924 38 N HN 1.887 nan 8.380 nan 0.000 0.540 39 G N -2.184 106.626 108.800 0.016 0.000 2.189 39 G HA2 -0.332 3.628 3.960 0.000 0.000 0.267 39 G HA3 -0.332 3.628 3.960 0.000 0.000 0.267 39 G C 0.086 174.987 174.900 0.002 0.000 0.975 39 G CA 0.521 45.624 45.100 0.006 0.000 0.644 39 G HN 0.448 nan 8.290 nan 0.000 0.537 40 V N 2.280 122.210 119.914 0.026 0.000 2.495 40 V HA 0.571 4.691 4.120 0.000 0.000 0.298 40 V C -1.831 174.302 176.094 0.066 0.000 1.031 40 V CA -1.800 60.529 62.300 0.048 0.000 0.871 40 V CB 2.248 34.143 31.823 0.120 0.000 0.988 40 V HN 0.159 nan 8.190 nan 0.000 0.432 41 P HA 0.211 nan 4.420 nan 0.000 0.276 41 P C -0.279 177.121 177.300 0.167 0.000 1.230 41 P CA 0.097 63.244 63.100 0.079 0.000 0.776 41 P CB 0.897 32.605 31.700 0.013 0.000 0.888 42 T N 3.700 118.353 114.554 0.165 0.000 2.934 42 T HA 0.407 4.758 4.350 0.000 0.000 0.283 42 T C 0.104 174.993 174.700 0.315 0.000 1.005 42 T CA -0.250 61.985 62.100 0.226 0.000 1.041 42 T CB 0.454 69.445 68.868 0.205 0.000 1.042 42 T HN 0.458 nan 8.240 nan 0.000 0.505 43 W N 1.774 123.098 121.300 0.040 0.000 2.116 43 W HA 0.424 5.084 4.660 0.000 0.000 0.374 43 W C 0.301 176.828 176.519 0.013 0.000 1.445 43 W CA -1.587 55.771 57.345 0.022 0.000 1.582 43 W CB -1.145 28.312 29.460 -0.006 0.000 1.263 43 W HN 0.726 nan 8.180 nan 0.000 0.683 44 N N 0.041 118.590 118.700 -0.251 0.000 2.721 44 N HA -0.242 4.498 4.740 0.000 0.000 0.249 44 N C -1.232 174.186 175.510 -0.154 0.000 1.072 44 N CA 1.249 54.047 53.050 -0.420 0.000 0.710 44 N CB -1.273 36.709 38.487 -0.843 0.000 0.993 44 N HN 0.688 nan 8.380 nan 0.000 0.547 45 S N -0.789 114.888 115.700 -0.038 0.000 2.532 45 S HA 0.845 5.315 4.470 0.000 0.000 0.301 45 S C -0.769 173.830 174.600 -0.001 0.000 1.083 45 S CA 0.119 58.323 58.200 0.005 0.000 1.025 45 S CB 1.532 64.773 63.200 0.068 0.000 1.056 45 S HN 0.259 nan 8.310 nan 0.000 0.494 46 T N 2.191 116.740 114.554 -0.008 0.000 3.172 46 T HA 0.668 5.018 4.350 0.000 0.000 0.320 46 T C -0.493 174.197 174.700 -0.016 0.000 1.085 46 T CA -0.678 61.411 62.100 -0.017 0.000 1.052 46 T CB 1.408 70.256 68.868 -0.032 0.000 1.107 46 T HN 0.903 nan 8.240 nan 0.000 0.458 47 G N 2.032 110.820 108.800 -0.021 0.000 2.696 47 G HA2 0.770 4.730 3.960 0.000 0.000 0.295 47 G HA3 0.770 4.730 3.960 0.000 0.000 0.295 47 G C -1.573 173.312 174.900 -0.024 0.000 1.398 47 G CA -0.915 44.173 45.100 -0.020 0.000 0.920 47 G HN 0.638 nan 8.290 nan 0.000 0.492 48 R N -0.564 119.930 120.500 -0.010 0.000 2.867 48 R HA 0.842 5.182 4.340 0.000 0.000 0.268 48 R C -0.960 175.357 176.300 0.028 0.000 1.014 48 R CA -0.903 55.214 56.100 0.028 0.000 0.946 48 R CB 2.637 32.970 30.300 0.055 0.000 1.208 48 R HN 0.825 nan 8.270 nan 0.000 0.477 49 A N 2.178 125.037 122.820 0.066 0.000 2.414 49 A HA 0.551 4.872 4.320 0.000 0.000 0.286 49 A C -1.463 176.158 177.584 0.062 0.000 1.073 49 A CA -0.651 51.405 52.037 0.031 0.000 0.727 49 A CB 1.014 19.998 19.000 -0.026 0.000 1.215 49 A HN 0.311 nan 8.150 nan 0.000 0.430 50 L N 1.625 122.874 121.223 0.043 0.000 2.342 50 L HA 0.424 4.764 4.340 0.000 0.000 0.271 50 L C -0.369 176.563 176.870 0.103 0.000 1.008 50 L CA -0.644 54.210 54.840 0.024 0.000 0.818 50 L CB 1.235 43.266 42.059 -0.046 0.000 1.296 50 L HN 0.794 nan 8.230 nan 0.000 0.427 51 Y N 1.372 121.680 120.300 0.013 0.000 2.436 51 Y HA 0.276 4.827 4.550 0.000 0.000 0.336 51 Y C 1.285 177.101 175.900 -0.140 0.000 1.049 51 Y CA 0.123 58.157 58.100 -0.109 0.000 1.294 51 Y CB 1.328 39.580 38.460 -0.345 0.000 1.179 51 Y HN 0.800 nan 8.280 nan 0.000 0.520 52 A N 5.099 127.562 122.820 -0.595 0.000 1.896 52 A HA -0.187 4.133 4.320 0.000 0.000 0.220 52 A C 1.533 178.854 177.584 -0.437 0.000 1.206 52 A CA 2.190 53.950 52.037 -0.462 0.000 0.647 52 A CB -1.338 17.414 19.000 -0.414 0.000 0.828 52 A HN 0.804 nan 8.150 nan 0.000 0.455 53 K N 1.378 121.385 120.400 -0.656 0.000 2.185 53 K HA 0.531 4.851 4.320 0.000 0.000 0.271 53 K C -2.500 174.052 176.600 -0.080 0.000 1.013 53 K CA -1.546 54.572 56.287 -0.281 0.000 0.943 53 K CB -0.371 32.022 32.500 -0.179 0.000 0.998 53 K HN 0.501 nan 8.250 nan 0.000 0.468 54 P HA 0.439 nan 4.420 nan 0.000 0.284 54 P C -0.573 176.743 177.300 0.027 0.000 1.258 54 P CA -0.468 62.620 63.100 -0.020 0.000 0.824 54 P CB 1.288 32.961 31.700 -0.046 0.000 1.038 55 V N -0.703 119.218 119.914 0.013 0.000 2.667 55 V HA 0.468 4.588 4.120 0.000 0.000 0.308 55 V C -0.292 175.827 176.094 0.041 0.000 1.048 55 V CA -0.925 61.403 62.300 0.046 0.000 0.928 55 V CB 1.649 33.492 31.823 0.033 0.000 1.004 55 V HN 0.491 nan 8.190 nan 0.000 0.444 56 Q N 1.741 121.580 119.800 0.065 0.000 2.360 56 Q HA 0.416 4.756 4.340 0.000 0.000 0.254 56 Q C 0.613 176.690 176.000 0.127 0.000 0.975 56 Q CA -0.267 55.566 55.803 0.049 0.000 0.912 56 Q CB 1.847 30.596 28.738 0.018 0.000 1.212 56 Q HN 1.037 nan 8.270 nan 0.000 0.452 57 V N 2.587 122.604 119.914 0.173 0.000 3.235 57 V HA 0.243 4.363 4.120 0.000 0.000 0.259 57 V C 0.181 176.534 176.094 0.432 0.000 1.133 57 V CA 0.086 62.572 62.300 0.309 0.000 1.128 57 V CB -0.446 31.575 31.823 0.331 0.000 0.757 57 V HN 0.682 nan 8.190 nan 0.000 0.469 58 W N -0.275 121.088 121.300 0.105 0.000 3.248 58 W HA 0.653 5.314 4.660 0.000 0.000 0.311 58 W C -2.484 174.077 176.519 0.070 0.000 1.258 58 W CA -1.278 56.124 57.345 0.096 0.000 1.191 58 W CB 1.299 30.817 29.460 0.097 0.000 1.389 58 W HN 0.083 nan 8.180 nan 0.000 0.561 59 D N 1.265 121.742 120.400 0.129 0.000 2.440 59 D HA 0.310 4.950 4.640 0.000 0.000 0.239 59 D C 1.319 177.621 176.300 0.004 0.000 1.084 59 D CA -0.100 53.861 54.000 -0.066 0.000 0.843 59 D CB 1.995 42.806 40.800 0.018 0.000 1.097 59 D HN 0.369 nan 8.370 nan 0.000 0.531 60 S N 1.844 117.398 115.700 -0.244 0.000 2.400 60 S HA -0.221 4.249 4.470 0.000 0.000 0.232 60 S C 1.671 176.314 174.600 0.072 0.000 1.025 60 S CA 1.410 59.594 58.200 -0.025 0.000 0.993 60 S CB -0.510 62.597 63.200 -0.155 0.000 0.808 60 S HN 0.512 nan 8.310 nan 0.000 0.478 61 T N 2.575 117.139 114.554 0.017 0.000 2.643 61 T HA -0.100 4.250 4.350 0.000 0.000 0.264 61 T C 2.322 177.059 174.700 0.062 0.000 1.045 61 T CA 2.284 64.403 62.100 0.033 0.000 1.155 61 T CB -1.033 67.841 68.868 0.010 0.000 0.863 61 T HN 0.872 nan 8.240 nan 0.000 0.420 62 T N -1.429 113.168 114.554 0.072 0.000 3.014 62 T HA 0.335 4.685 4.350 0.000 0.000 0.263 62 T C 1.904 176.673 174.700 0.115 0.000 1.078 62 T CA 1.179 63.328 62.100 0.081 0.000 1.135 62 T CB -0.217 68.695 68.868 0.074 0.000 0.895 62 T HN 0.609 nan 8.240 nan 0.000 0.480 63 G N 1.569 110.475 108.800 0.177 0.000 2.199 63 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 63 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 63 G C -0.057 174.982 174.900 0.231 0.000 0.982 63 G CA -0.033 45.205 45.100 0.229 0.000 0.632 63 G HN 0.703 nan 8.290 nan 0.000 0.529 64 N N -0.050 118.769 118.700 0.199 0.000 2.492 64 N HA 0.404 5.144 4.740 0.000 0.000 0.260 64 N C -0.079 175.592 175.510 0.268 0.000 1.215 64 N CA 0.397 53.556 53.050 0.182 0.000 0.923 64 N CB 2.193 40.762 38.487 0.137 0.000 1.092 64 N HN 0.335 nan 8.380 nan 0.000 0.448 65 V N 1.312 121.367 119.914 0.234 0.000 2.667 65 V HA 0.739 4.859 4.120 0.000 0.000 0.308 65 V C -0.260 176.002 176.094 0.279 0.000 1.048 65 V CA -0.549 61.934 62.300 0.306 0.000 0.928 65 V CB 1.398 33.365 31.823 0.240 0.000 1.004 65 V HN 0.754 nan 8.190 nan 0.000 0.444 66 A N 4.213 127.237 122.820 0.340 0.000 2.304 66 A HA 0.770 5.091 4.320 0.000 0.000 0.271 66 A C 0.217 178.026 177.584 0.375 0.000 1.091 66 A CA -0.264 51.964 52.037 0.318 0.000 0.812 66 A CB 0.720 19.921 19.000 0.335 0.000 1.056 66 A HN 0.994 nan 8.150 nan 0.000 0.489 67 S N -0.218 115.637 115.700 0.258 0.000 2.501 67 S HA 0.787 5.257 4.470 0.000 0.000 0.301 67 S C -0.867 173.862 174.600 0.215 0.000 1.096 67 S CA -0.283 58.011 58.200 0.157 0.000 1.063 67 S CB 0.767 63.971 63.200 0.006 0.000 1.042 67 S HN 0.813 nan 8.310 nan 0.000 0.494 68 F N 0.022 120.034 119.950 0.104 0.000 2.662 68 F HA 0.804 5.331 4.527 0.000 0.000 0.312 68 F C -0.889 174.815 175.800 -0.160 0.000 1.113 68 F CA -1.009 56.932 58.000 -0.098 0.000 0.951 68 F CB 1.331 40.249 39.000 -0.138 0.000 1.344 68 F HN 0.511 nan 8.300 nan 0.000 0.462 69 E N 0.895 121.055 120.200 -0.067 0.000 2.275 69 E HA 0.515 4.865 4.350 0.000 0.000 0.270 69 E C -1.900 174.584 176.600 -0.195 0.000 0.882 69 E CA -0.605 55.720 56.400 -0.124 0.000 0.758 69 E CB 2.353 31.958 29.700 -0.158 0.000 1.195 69 E HN 0.919 nan 8.360 nan 0.000 0.419 70 T N 3.290 117.811 114.554 -0.056 0.000 2.912 70 T HA 0.605 4.955 4.350 0.000 0.000 0.299 70 T C -1.331 173.438 174.700 0.115 0.000 1.052 70 T CA -0.566 61.552 62.100 0.029 0.000 0.996 70 T CB 0.948 69.932 68.868 0.194 0.000 1.070 70 T HN 0.473 nan 8.240 nan 0.000 0.465 71 R N 2.542 123.183 120.500 0.235 0.000 2.628 71 R HA 0.774 5.115 4.340 0.000 0.000 0.288 71 R C -1.337 175.251 176.300 0.479 0.000 0.980 71 R CA -0.749 55.456 56.100 0.175 0.000 0.891 71 R CB 1.720 32.053 30.300 0.054 0.000 1.188 71 R HN 0.644 nan 8.270 nan 0.000 0.450 72 F N -1.964 118.141 119.950 0.259 0.000 2.693 72 F HA 0.663 5.191 4.527 0.000 0.000 0.309 72 F C -1.183 174.701 175.800 0.141 0.000 1.129 72 F CA -0.981 57.209 58.000 0.317 0.000 0.948 72 F CB 1.751 41.029 39.000 0.465 0.000 1.315 72 F HN 0.210 nan 8.300 nan 0.000 0.447 73 S N 1.587 117.475 115.700 0.314 0.000 2.482 73 S HA 0.829 5.299 4.470 0.000 0.000 0.303 73 S C -1.242 173.484 174.600 0.211 0.000 1.091 73 S CA -0.591 57.652 58.200 0.072 0.000 1.057 73 S CB 1.475 64.691 63.200 0.027 0.000 1.031 73 S HN 0.731 nan 8.310 nan 0.000 0.485 74 F N -0.276 119.699 119.950 0.041 0.000 2.675 74 F HA 0.912 5.440 4.527 0.001 0.000 0.324 74 F C -0.501 175.311 175.800 0.021 0.000 1.106 74 F CA -1.127 56.889 58.000 0.027 0.000 0.970 74 F CB 1.303 40.314 39.000 0.018 0.000 1.385 74 F HN 0.445 nan 8.300 nan 0.000 0.489 75 S N 1.012 116.970 115.700 0.430 0.000 2.572 75 S HA 0.754 5.224 4.470 0.000 0.000 0.274 75 S C -1.603 173.182 174.600 0.308 0.000 1.150 75 S CA -0.565 57.807 58.200 0.286 0.000 0.944 75 S CB 0.892 64.167 63.200 0.125 0.000 1.071 75 S HN 0.675 nan 8.310 nan 0.000 0.479 76 I N 4.258 125.004 120.570 0.293 0.000 2.411 76 I HA 0.469 4.639 4.170 0.000 0.000 0.284 76 I C 0.039 176.194 176.117 0.063 0.000 1.012 76 I CA -0.552 60.837 61.300 0.149 0.000 1.119 76 I CB 1.620 39.755 38.000 0.224 0.000 1.261 76 I HN 0.444 nan 8.210 nan 0.000 0.448 77 R N 5.714 126.198 120.500 -0.026 0.000 2.294 77 R HA 0.417 4.757 4.340 0.000 0.000 0.319 77 R C -0.781 175.454 176.300 -0.108 0.000 0.984 77 R CA -0.483 55.584 56.100 -0.056 0.000 0.861 77 R CB 1.110 31.369 30.300 -0.067 0.000 1.104 77 R HN 0.575 nan 8.270 nan 0.000 0.451 78 Q N 5.272 125.012 119.800 -0.099 0.000 2.506 78 Q HA 0.212 4.552 4.340 0.000 0.000 0.242 78 Q C -1.881 173.993 176.000 -0.210 0.000 1.060 78 Q CA -1.841 53.888 55.803 -0.124 0.000 0.826 78 Q CB 1.913 30.627 28.738 -0.040 0.000 1.169 78 Q HN 0.502 nan 8.270 nan 0.000 0.521 79 P HA -0.113 nan 4.420 nan 0.000 0.218 79 P C -0.470 176.501 177.300 -0.549 0.000 1.149 79 P CA 1.050 63.775 63.100 -0.624 0.000 0.817 79 P CB 0.308 31.345 31.700 -1.105 0.000 0.785 80 F N 0.147 120.083 119.950 -0.023 0.000 2.307 80 F HA 0.325 4.852 4.527 0.001 0.000 0.369 80 F C -1.207 174.579 175.800 -0.024 0.000 1.076 80 F CA -3.112 54.869 58.000 -0.033 0.000 1.149 80 F CB 0.116 39.084 39.000 -0.053 0.000 1.410 80 F HN -0.063 nan 8.300 nan 0.000 0.481 81 P HA -0.183 nan 4.420 nan 0.000 0.216 81 P C 0.574 177.920 177.300 0.078 0.000 1.153 81 P CA 1.414 64.557 63.100 0.071 0.000 0.858 81 P CB 0.182 31.910 31.700 0.046 0.000 0.789 82 R N 0.484 121.026 120.500 0.070 0.000 2.732 82 R HA 0.441 4.781 4.340 0.000 0.000 0.278 82 R C -1.977 174.305 176.300 -0.030 0.000 0.976 82 R CA -1.669 54.451 56.100 0.033 0.000 0.963 82 R CB -0.886 29.429 30.300 0.026 0.000 1.150 82 R HN 0.099 nan 8.270 nan 0.000 0.478 83 P HA -0.019 nan 4.420 nan 0.000 0.224 83 P C -0.529 176.823 177.300 0.087 0.000 1.157 83 P CA 1.172 64.249 63.100 -0.039 0.000 0.799 83 P CB 0.136 31.794 31.700 -0.070 0.000 0.809 84 H N -3.898 115.247 119.070 0.126 0.000 3.069 84 H HA 0.327 4.883 4.556 0.001 0.000 0.294 84 H C -3.456 171.995 175.328 0.205 0.000 1.144 84 H CA -1.960 54.190 56.048 0.170 0.000 1.579 84 H CB -0.171 29.735 29.762 0.241 0.000 2.174 84 H HN -0.184 nan 8.280 nan 0.000 0.456 85 P HA 0.540 nan 4.420 nan 0.000 0.272 85 P C -0.702 176.780 177.300 0.303 0.000 1.230 85 P CA 0.159 63.389 63.100 0.217 0.000 0.788 85 P CB 0.937 32.730 31.700 0.154 0.000 0.949 86 A N 0.938 123.899 122.820 0.235 0.000 2.583 86 A HA 0.406 4.726 4.320 0.000 0.000 0.292 86 A C -0.545 177.190 177.584 0.251 0.000 1.045 86 A CA -0.305 51.865 52.037 0.223 0.000 0.672 86 A CB 0.436 19.435 19.000 -0.002 0.000 1.283 86 A HN 0.421 nan 8.150 nan 0.000 0.419 87 D N -0.687 119.876 120.400 0.273 0.000 2.463 87 D HA 0.457 5.098 4.640 0.000 0.000 0.237 87 D C 0.805 177.345 176.300 0.400 0.000 1.013 87 D CA 1.556 55.699 54.000 0.238 0.000 0.910 87 D CB 0.863 41.698 40.800 0.057 0.000 1.080 87 D HN 1.363 nan 8.370 nan 0.000 0.498 88 G N -0.361 108.653 108.800 0.357 0.000 2.369 88 G HA2 0.357 4.317 3.960 0.000 0.000 0.293 88 G HA3 0.357 4.317 3.960 0.000 0.000 0.293 88 G C -2.055 172.762 174.900 -0.139 0.000 1.301 88 G CA -0.622 44.647 45.100 0.282 0.000 0.913 88 G HN 0.283 nan 8.290 nan 0.000 0.540 89 L N -1.711 119.427 121.223 -0.142 0.000 2.350 89 L HA 1.011 5.351 4.340 0.000 0.000 0.260 89 L C 0.088 176.844 176.870 -0.190 0.000 1.015 89 L CA -1.255 53.455 54.840 -0.216 0.000 0.821 89 L CB 1.866 43.828 42.059 -0.162 0.000 1.370 89 L HN 1.784 nan 8.230 nan 0.000 0.416 90 V N -1.280 118.550 119.914 -0.139 0.000 3.159 90 V HA 0.701 4.822 4.120 0.000 0.000 0.308 90 V C -1.323 174.862 176.094 0.152 0.000 1.190 90 V CA -0.628 61.636 62.300 -0.060 0.000 1.037 90 V CB 1.914 33.545 31.823 -0.320 0.000 1.060 90 V HN 0.956 nan 8.190 nan 0.000 0.437 91 F N 4.895 124.908 119.950 0.105 0.000 2.444 91 F HA 0.903 5.430 4.527 0.000 0.000 0.342 91 F C -0.995 174.896 175.800 0.152 0.000 1.121 91 F CA -1.376 56.603 58.000 -0.036 0.000 0.997 91 F CB 1.516 40.535 39.000 0.030 0.000 1.130 91 F HN 0.762 nan 8.300 nan 0.000 0.454 92 F N 5.385 124.723 119.950 -1.020 0.000 2.629 92 F HA 0.830 5.357 4.527 0.000 0.000 0.316 92 F C -1.938 173.476 175.800 -0.644 0.000 1.081 92 F CA -2.397 55.242 58.000 -0.602 0.000 0.954 92 F CB 1.124 39.951 39.000 -0.289 0.000 1.337 92 F HN 0.263 nan 8.300 nan 0.000 0.474 93 I N 2.118 122.502 120.570 -0.311 0.000 2.447 93 I HA 0.761 4.931 4.170 0.000 0.000 0.287 93 I C -0.562 175.552 176.117 -0.004 0.000 1.023 93 I CA -0.871 60.242 61.300 -0.311 0.000 1.083 93 I CB 1.421 39.346 38.000 -0.126 0.000 1.245 93 I HN 1.018 nan 8.210 nan 0.000 0.434 94 A N 7.252 130.025 122.820 -0.077 0.000 2.532 94 A HA 0.948 5.268 4.320 0.000 0.000 0.290 94 A C -2.912 174.669 177.584 -0.005 0.000 1.143 94 A CA -1.808 50.314 52.037 0.141 0.000 0.728 94 A CB 1.613 20.801 19.000 0.313 0.000 1.317 94 A HN 0.365 nan 8.150 nan 0.000 0.414 95 P HA 0.239 nan 4.420 nan 0.000 0.271 95 P C -2.530 174.698 177.300 -0.119 0.000 1.233 95 P CA -0.689 62.387 63.100 -0.040 0.000 0.789 95 P CB -0.065 31.624 31.700 -0.020 0.000 0.951 96 P HA 0.071 nan 4.420 nan 0.000 0.277 96 P C -0.602 176.625 177.300 -0.121 0.000 1.240 96 P CA -0.124 62.909 63.100 -0.112 0.000 0.798 96 P CB 0.286 31.934 31.700 -0.086 0.000 0.979 97 N N -2.026 116.601 118.700 -0.121 0.000 2.816 97 N HA -0.104 4.636 4.740 0.000 0.000 0.247 97 N C -0.050 175.374 175.510 -0.144 0.000 1.100 97 N CA 0.346 53.330 53.050 -0.110 0.000 0.687 97 N CB -1.646 36.791 38.487 -0.083 0.000 1.003 97 N HN 0.685 nan 8.380 nan 0.000 0.554 98 T N -3.833 110.595 114.554 -0.210 0.000 2.927 98 T HA 0.690 5.040 4.350 0.000 0.000 0.281 98 T C 0.162 174.774 174.700 -0.147 0.000 0.998 98 T CA -0.080 61.833 62.100 -0.313 0.000 1.019 98 T CB 1.929 70.309 68.868 -0.813 0.000 1.061 98 T HN 0.329 nan 8.240 nan 0.000 0.518 99 Q N 0.459 120.220 119.800 -0.066 0.000 2.297 99 Q HA 0.618 4.958 4.340 0.000 0.000 0.268 99 Q C 0.253 176.279 176.000 0.044 0.000 1.045 99 Q CA -1.036 54.764 55.803 -0.006 0.000 0.861 99 Q CB 0.330 29.067 28.738 -0.001 0.000 1.344 99 Q HN 0.944 nan 8.270 nan 0.000 0.452 100 T N 1.567 116.130 114.554 0.014 0.000 2.933 100 T HA 0.417 4.767 4.350 0.000 0.000 0.306 100 T C 0.923 175.620 174.700 -0.005 0.000 1.045 100 T CA 0.499 62.600 62.100 0.000 0.000 1.143 100 T CB 0.333 69.188 68.868 -0.022 0.000 1.003 100 T HN 0.923 nan 8.240 nan 0.000 0.540 101 G N 1.482 110.263 108.800 -0.032 0.000 2.574 101 G HA2 0.450 4.411 3.960 0.000 0.000 0.248 101 G HA3 0.450 4.411 3.960 0.000 0.000 0.248 101 G C -0.128 174.719 174.900 -0.088 0.000 1.422 101 G CA -0.554 44.489 45.100 -0.096 0.000 1.051 101 G HN 0.625 nan 8.290 nan 0.000 0.560 102 E N -0.864 119.266 120.200 -0.116 0.000 2.415 102 E HA 0.417 4.767 4.350 0.000 0.000 0.262 102 E C 0.925 177.560 176.600 0.059 0.000 1.038 102 E CA 0.781 57.163 56.400 -0.029 0.000 0.921 102 E CB 0.670 30.335 29.700 -0.059 0.000 0.950 102 E HN 0.522 nan 8.360 nan 0.000 0.438 103 G N 1.615 110.440 108.800 0.042 0.000 2.582 103 G HA2 0.507 4.467 3.960 0.000 0.000 0.232 103 G HA3 0.507 4.467 3.960 0.000 0.000 0.232 103 G C 0.590 175.484 174.900 -0.011 0.000 1.458 103 G CA -0.028 45.074 45.100 0.003 0.000 1.062 103 G HN 0.897 nan 8.290 nan 0.000 0.566 104 G N -0.734 108.014 108.800 -0.088 0.000 2.596 104 G HA2 0.023 3.984 3.960 0.000 0.000 0.295 104 G HA3 0.023 3.984 3.960 0.000 0.000 0.295 104 G C 1.458 176.176 174.900 -0.303 0.000 1.240 104 G CA 0.964 45.961 45.100 -0.173 0.000 0.985 104 G HN 1.803 nan 8.290 nan 0.000 0.555 105 G N -1.306 107.259 108.800 -0.391 0.000 2.653 105 G HA2 0.144 4.104 3.960 0.000 0.000 0.212 105 G HA3 0.144 4.104 3.960 0.000 0.000 0.212 105 G C 1.102 175.486 174.900 -0.861 0.000 1.138 105 G CA 1.654 46.429 45.100 -0.542 0.000 0.782 105 G HN 0.584 nan 8.290 nan 0.000 0.535 106 Y N -1.345 118.721 120.300 -0.391 0.000 2.458 106 Y HA 0.314 4.865 4.550 0.000 0.000 0.256 106 Y C 1.082 176.830 175.900 -0.253 0.000 1.159 106 Y CA -1.770 56.151 58.100 -0.299 0.000 1.261 106 Y CB -0.114 38.310 38.460 -0.060 0.000 1.119 106 Y HN 0.165 nan 8.280 nan 0.000 0.524 107 F N -0.831 119.146 119.950 0.045 0.000 2.993 107 F HA -0.328 4.199 4.527 0.000 0.000 0.323 107 F C 1.744 177.460 175.800 -0.140 0.000 0.708 107 F CA 1.096 59.052 58.000 -0.074 0.000 1.007 107 F CB -1.795 37.141 39.000 -0.106 0.000 1.432 107 F HN 0.162 nan 8.300 nan 0.000 0.336 108 G N 0.069 108.884 108.800 0.026 0.000 2.157 108 G HA2 -0.316 3.644 3.960 0.000 0.000 0.248 108 G HA3 -0.316 3.644 3.960 0.000 0.000 0.248 108 G C 0.750 175.543 174.900 -0.179 0.000 0.979 108 G CA 0.421 45.482 45.100 -0.066 0.000 0.650 108 G HN 0.988 nan 8.290 nan 0.000 0.529 109 I N -3.816 116.604 120.570 -0.251 0.000 3.939 109 I HA 0.521 4.692 4.170 0.000 0.000 0.313 109 I C 0.860 176.706 176.117 -0.451 0.000 1.274 109 I CA -0.417 60.592 61.300 -0.485 0.000 1.301 109 I CB 0.334 37.779 38.000 -0.926 0.000 1.105 109 I HN 0.053 nan 8.210 nan 0.000 0.427 110 Y N 3.430 123.482 120.300 -0.412 0.000 2.328 110 Y HA 0.523 5.073 4.550 0.000 0.000 0.337 110 Y C -0.579 175.059 175.900 -0.437 0.000 1.008 110 Y CA -1.317 56.539 58.100 -0.407 0.000 1.129 110 Y CB 0.941 39.245 38.460 -0.261 0.000 1.185 110 Y HN 0.101 nan 8.280 nan 0.000 0.476 111 N N 8.011 126.072 118.700 -1.065 0.000 2.626 111 N HA 0.395 5.135 4.740 0.000 0.000 0.249 111 N C -2.524 172.425 175.510 -0.935 0.000 1.021 111 N CA -2.506 50.078 53.050 -0.775 0.000 0.886 111 N CB 1.767 39.990 38.487 -0.441 0.000 1.149 111 N HN 0.277 nan 8.380 nan 0.000 0.517 112 P HA -0.153 nan 4.420 nan 0.000 0.216 112 P C 0.937 178.041 177.300 -0.327 0.000 1.154 112 P CA 0.914 63.679 63.100 -0.558 0.000 0.865 112 P CB 0.311 31.832 31.700 -0.299 0.000 0.789 113 L N -1.956 119.110 121.223 -0.262 0.000 2.551 113 L HA 0.069 4.409 4.340 0.000 0.000 0.228 113 L C 1.019 177.803 176.870 -0.145 0.000 1.153 113 L CA 1.300 56.042 54.840 -0.162 0.000 0.851 113 L CB -0.718 41.268 42.059 -0.121 0.000 0.959 113 L HN -0.060 nan 8.230 nan 0.000 0.451 114 S N -1.098 114.483 115.700 -0.198 0.000 2.751 114 S HA 0.286 4.756 4.470 0.000 0.000 0.148 114 S C -2.711 171.783 174.600 -0.177 0.000 1.057 114 S CA -0.909 57.215 58.200 -0.127 0.000 1.103 114 S CB -0.087 63.078 63.200 -0.059 0.000 1.709 114 S HN -0.147 nan 8.310 nan 0.000 0.484 115 P HA 0.214 nan 4.420 nan 0.000 0.264 115 P C -0.927 176.311 177.300 -0.104 0.000 1.193 115 P CA 0.184 63.086 63.100 -0.330 0.000 0.763 115 P CB -0.177 31.392 31.700 -0.219 0.000 0.810 116 Y N 3.058 123.380 120.300 0.037 0.000 2.468 116 Y HA 0.718 5.268 4.550 0.000 0.000 0.342 116 Y C -2.548 173.466 175.900 0.191 0.000 1.021 116 Y CA -3.927 54.227 58.100 0.090 0.000 1.079 116 Y CB -0.072 38.436 38.460 0.080 0.000 1.226 116 Y HN 0.255 nan 8.280 nan 0.000 0.460 117 P HA 0.263 nan 4.420 nan 0.000 0.270 117 P C -1.063 176.480 177.300 0.405 0.000 1.223 117 P CA 0.306 63.530 63.100 0.206 0.000 0.785 117 P CB 0.835 32.611 31.700 0.126 0.000 0.923 118 F N -1.507 118.562 119.950 0.199 0.000 2.746 118 F HA 0.543 5.070 4.527 0.001 0.000 0.311 118 F C -2.204 173.687 175.800 0.153 0.000 1.135 118 F CA -1.301 56.832 58.000 0.221 0.000 0.954 118 F CB 0.427 39.624 39.000 0.328 0.000 1.276 118 F HN 0.077 nan 8.300 nan 0.000 0.440 119 V N 2.042 122.190 119.914 0.390 0.000 2.604 119 V HA 0.980 5.101 4.120 0.000 0.000 0.305 119 V C -0.383 175.965 176.094 0.424 0.000 1.043 119 V CA -0.164 62.303 62.300 0.279 0.000 0.888 119 V CB 1.223 33.147 31.823 0.168 0.000 0.995 119 V HN 1.395 nan 8.190 nan 0.000 0.429 120 A N 3.758 126.820 122.820 0.404 0.000 2.594 120 A HA 0.858 5.178 4.320 0.000 0.000 0.295 120 A C -1.532 176.209 177.584 0.262 0.000 1.071 120 A CA -0.522 51.719 52.037 0.339 0.000 0.685 120 A CB 2.084 21.275 19.000 0.319 0.000 1.285 120 A HN 0.625 nan 8.150 nan 0.000 0.405 121 V N 2.429 122.500 119.914 0.261 0.000 2.384 121 V HA 0.471 4.592 4.120 0.000 0.000 0.287 121 V C -0.030 176.029 176.094 -0.059 0.000 1.020 121 V CA -0.306 62.072 62.300 0.130 0.000 0.850 121 V CB 1.185 33.154 31.823 0.243 0.000 0.987 121 V HN 1.001 nan 8.190 nan 0.000 0.436 122 E N 4.081 124.143 120.200 -0.229 0.000 2.202 122 E HA 0.651 5.001 4.350 0.000 0.000 0.272 122 E C -1.632 174.645 176.600 -0.539 0.000 0.951 122 E CA -0.746 55.433 56.400 -0.368 0.000 0.813 122 E CB 1.886 31.388 29.700 -0.331 0.000 1.151 122 E HN 0.406 nan 8.360 nan 0.000 0.398 123 F N 1.623 121.534 119.950 -0.065 0.000 2.451 123 F HA 0.230 4.758 4.527 0.001 0.000 0.367 123 F C -0.272 175.573 175.800 0.076 0.000 1.100 123 F CA -0.896 57.171 58.000 0.111 0.000 1.171 123 F CB 1.155 40.148 39.000 -0.012 0.000 1.405 123 F HN 0.438 nan 8.300 nan 0.000 0.482 124 D N 1.386 121.865 120.400 0.132 0.000 2.277 124 D HA 0.172 4.812 4.640 0.000 0.000 0.249 124 D C 1.017 177.294 176.300 -0.039 0.000 1.134 124 D CA 0.203 54.236 54.000 0.055 0.000 0.863 124 D CB 1.578 42.277 40.800 -0.168 0.000 1.143 124 D HN 0.568 nan 8.370 nan 0.000 0.458 125 T N 0.586 115.222 114.554 0.136 0.000 2.985 125 T HA 0.174 4.524 4.350 0.000 0.000 0.254 125 T C 0.437 175.219 174.700 0.137 0.000 1.021 125 T CA -0.368 61.795 62.100 0.105 0.000 0.957 125 T CB 0.059 69.053 68.868 0.209 0.000 1.047 125 T HN 0.221 nan 8.240 nan 0.000 0.511 126 F N 2.203 122.157 119.950 0.006 0.000 2.495 126 F HA 0.636 5.163 4.527 0.000 0.000 0.327 126 F C -0.097 175.639 175.800 -0.107 0.000 1.103 126 F CA -1.811 56.168 58.000 -0.034 0.000 0.949 126 F CB 1.775 40.765 39.000 -0.017 0.000 1.142 126 F HN -0.151 nan 8.300 nan 0.000 0.457 127 R N 4.985 124.871 120.500 -1.023 0.000 2.235 127 R HA 0.311 4.651 4.340 0.000 0.000 0.338 127 R C -0.785 174.970 176.300 -0.909 0.000 1.087 127 R CA -0.292 55.361 56.100 -0.745 0.000 0.948 127 R CB -0.186 29.794 30.300 -0.534 0.000 1.099 127 R HN 0.769 nan 8.270 nan 0.000 0.483 128 N N 0.168 118.446 118.700 -0.704 0.000 2.364 128 N HA 0.027 4.767 4.740 0.000 0.000 0.264 128 N C 1.233 176.250 175.510 -0.821 0.000 1.263 128 N CA 0.141 52.654 53.050 -0.894 0.000 0.959 128 N CB 0.727 38.157 38.487 -1.760 0.000 1.204 128 N HN 0.551 nan 8.380 nan 0.000 0.550 129 T N -2.846 111.271 114.554 -0.729 0.000 2.881 129 T HA -0.153 4.197 4.350 0.000 0.000 0.270 129 T C 1.218 175.810 174.700 -0.180 0.000 1.068 129 T CA 1.231 63.138 62.100 -0.321 0.000 1.131 129 T CB -0.460 68.342 68.868 -0.110 0.000 0.871 129 T HN 0.779 nan 8.240 nan 0.000 0.479 130 W N 1.095 122.375 121.300 -0.033 0.000 3.290 130 W HA 0.532 5.192 4.660 0.000 0.000 0.287 130 W C -0.699 175.810 176.519 -0.018 0.000 1.288 130 W CA -1.315 56.015 57.345 -0.024 0.000 1.725 130 W CB -0.145 29.303 29.460 -0.021 0.000 1.103 130 W HN -0.088 nan 8.180 nan 0.000 0.670 131 D N 2.693 122.986 120.400 -0.179 0.000 2.229 131 D HA 0.270 4.910 4.640 0.000 0.000 0.249 131 D C -1.905 174.368 176.300 -0.046 0.000 1.027 131 D CA -1.478 52.509 54.000 -0.021 0.000 0.923 131 D CB 1.766 42.564 40.800 -0.003 0.000 1.174 131 D HN -0.144 nan 8.370 nan 0.000 0.443 132 P HA 0.118 nan 4.420 nan 0.000 0.293 132 P C -0.204 177.100 177.300 0.007 0.000 1.304 132 P CA -0.550 62.505 63.100 -0.076 0.000 0.767 132 P CB 0.715 32.320 31.700 -0.159 0.000 1.247 133 Q N -0.109 119.696 119.800 0.008 0.000 2.479 133 Q HA 0.210 4.551 4.340 0.000 0.000 0.267 133 Q C -0.318 175.763 176.000 0.134 0.000 1.071 133 Q CA 0.592 56.407 55.803 0.020 0.000 0.935 133 Q CB -0.561 28.174 28.738 -0.005 0.000 1.295 133 Q HN 0.357 nan 8.270 nan 0.000 0.476 134 I N -0.608 119.968 120.570 0.010 0.000 2.957 134 I HA 0.726 4.897 4.170 0.000 0.000 0.310 134 I C -2.427 173.582 176.117 -0.180 0.000 1.063 134 I CA -2.732 58.515 61.300 -0.088 0.000 1.033 134 I CB 1.089 38.978 38.000 -0.184 0.000 1.230 134 I HN 0.481 nan 8.210 nan 0.000 0.447 135 P HA 0.359 nan 4.420 nan 0.000 0.274 135 P C -1.320 175.638 177.300 -0.570 0.000 1.237 135 P CA 0.062 62.818 63.100 -0.574 0.000 0.793 135 P CB 0.340 31.484 31.700 -0.926 0.000 0.977 136 H N -1.162 117.790 119.070 -0.196 0.000 3.064 136 H HA 0.502 5.058 4.556 0.001 0.000 0.352 136 H C -1.236 174.322 175.328 0.384 0.000 1.260 136 H CA -0.973 55.142 56.048 0.113 0.000 1.160 136 H CB 0.580 30.383 29.762 0.068 0.000 1.879 136 H HN 0.155 nan 8.280 nan 0.000 0.544 137 I N 1.346 122.249 120.570 0.556 0.000 2.440 137 I HA 0.518 4.689 4.170 0.000 0.000 0.294 137 I C 0.579 176.811 176.117 0.191 0.000 0.995 137 I CA -0.303 61.110 61.300 0.188 0.000 1.306 137 I CB 1.741 39.778 38.000 0.061 0.000 1.407 137 I HN 0.763 nan 8.210 nan 0.000 0.501 138 G N 5.848 114.695 108.800 0.078 0.000 2.667 138 G HA2 0.697 4.657 3.960 0.000 0.000 0.298 138 G HA3 0.697 4.657 3.960 0.000 0.000 0.298 138 G C -1.192 173.745 174.900 0.062 0.000 1.377 138 G CA -0.527 44.639 45.100 0.110 0.000 0.964 138 G HN 0.451 nan 8.290 nan 0.000 0.493 139 I N 1.920 122.539 120.570 0.082 0.000 2.330 139 I HA 0.273 4.444 4.170 0.000 0.000 0.289 139 I C -0.978 175.204 176.117 0.109 0.000 1.001 139 I CA -0.735 60.625 61.300 0.100 0.000 1.193 139 I CB 1.703 39.763 38.000 0.099 0.000 1.345 139 I HN 0.245 nan 8.210 nan 0.000 0.461 140 D N 6.524 127.013 120.400 0.148 0.000 2.256 140 D HA 0.469 5.110 4.640 0.000 0.000 0.246 140 D C -0.613 175.736 176.300 0.082 0.000 1.042 140 D CA -0.259 53.833 54.000 0.153 0.000 0.841 140 D CB 2.884 43.867 40.800 0.305 0.000 1.223 140 D HN 0.037 nan 8.370 nan 0.000 0.470 141 V N 3.334 123.204 119.914 -0.074 0.000 2.409 141 V HA 0.207 4.328 4.120 0.000 0.000 0.290 141 V C 0.439 176.270 176.094 -0.438 0.000 1.017 141 V CA -0.848 61.325 62.300 -0.212 0.000 0.841 141 V CB 1.168 32.929 31.823 -0.103 0.000 1.003 141 V HN 0.540 nan 8.190 nan 0.000 0.426 142 N N 1.501 119.640 118.700 -0.935 0.000 2.853 142 N HA -0.199 4.541 4.740 0.000 0.000 0.239 142 N C 0.344 175.472 175.510 -0.637 0.000 0.967 142 N CA 1.962 54.453 53.050 -0.932 0.000 0.973 142 N CB -0.505 37.760 38.487 -0.371 0.000 1.104 142 N HN 0.887 nan 8.380 nan 0.000 0.602 143 S N -1.547 113.878 115.700 -0.458 0.000 2.618 143 S HA 0.566 5.037 4.470 0.000 0.000 0.277 143 S C 0.182 174.789 174.600 0.012 0.000 1.138 143 S CA -0.322 57.744 58.200 -0.224 0.000 0.844 143 S CB 2.145 65.195 63.200 -0.249 0.000 1.127 143 S HN -0.121 nan 8.310 nan 0.000 0.474 144 V N 2.338 122.174 119.914 -0.129 0.000 3.596 144 V HA 0.438 4.558 4.120 0.000 0.000 0.289 144 V C -0.109 175.921 176.094 -0.107 0.000 1.336 144 V CA 0.194 62.498 62.300 0.007 0.000 1.137 144 V CB -0.555 31.227 31.823 -0.068 0.000 0.966 144 V HN 0.683 nan 8.190 nan 0.000 0.428 145 I N 1.406 121.852 120.570 -0.206 0.000 2.276 145 I HA 0.204 4.374 4.170 0.000 0.000 0.290 145 I C 0.677 176.797 176.117 0.005 0.000 1.109 145 I CA -0.039 61.195 61.300 -0.110 0.000 1.229 145 I CB 0.663 38.566 38.000 -0.162 0.000 1.452 145 I HN 0.140 nan 8.210 nan 0.000 0.497 146 S N 3.080 118.832 115.700 0.088 0.000 2.554 146 S HA -0.078 4.392 4.470 0.000 0.000 0.290 146 S C 1.608 176.230 174.600 0.037 0.000 1.309 146 S CA 0.274 58.520 58.200 0.077 0.000 1.047 146 S CB 0.753 64.007 63.200 0.091 0.000 0.828 146 S HN 0.804 nan 8.310 nan 0.000 0.509 147 T N -0.250 114.324 114.554 0.034 0.000 2.894 147 T HA 0.146 4.496 4.350 0.000 0.000 0.258 147 T C 0.446 175.161 174.700 0.025 0.000 1.043 147 T CA 0.576 62.689 62.100 0.021 0.000 1.141 147 T CB -0.015 68.866 68.868 0.023 0.000 0.873 147 T HN 0.356 nan 8.240 nan 0.000 0.449 148 K N 0.153 120.574 120.400 0.036 0.000 2.385 148 K HA 0.743 5.063 4.320 0.000 0.000 0.248 148 K C -1.312 175.308 176.600 0.034 0.000 0.955 148 K CA -0.462 55.846 56.287 0.036 0.000 0.816 148 K CB 2.527 35.057 32.500 0.050 0.000 1.250 148 K HN 0.105 nan 8.250 nan 0.000 0.434 149 T N 0.804 115.372 114.554 0.023 0.000 2.956 149 T HA 0.575 4.925 4.350 0.000 0.000 0.312 149 T C -1.969 172.763 174.700 0.054 0.000 1.151 149 T CA -0.583 61.521 62.100 0.007 0.000 1.024 149 T CB 1.397 70.193 68.868 -0.120 0.000 1.140 149 T HN 0.281 nan 8.240 nan 0.000 0.473 150 V N 5.799 125.787 119.914 0.123 0.000 2.808 150 V HA 0.792 4.912 4.120 0.000 0.000 0.308 150 V C -2.652 173.597 176.094 0.259 0.000 1.099 150 V CA -2.345 60.062 62.300 0.178 0.000 0.920 150 V CB 2.683 34.632 31.823 0.210 0.000 1.014 150 V HN 0.687 nan 8.190 nan 0.000 0.425 151 P HA 0.477 nan 4.420 nan 0.000 0.281 151 P C -1.490 175.929 177.300 0.199 0.000 1.249 151 P CA -0.174 63.037 63.100 0.186 0.000 0.810 151 P CB 1.303 33.075 31.700 0.119 0.000 1.008 152 F N -1.953 117.944 119.950 -0.090 0.000 2.631 152 F HA 0.588 5.115 4.527 0.000 0.000 0.308 152 F C -1.145 174.549 175.800 -0.177 0.000 1.097 152 F CA -0.950 56.738 58.000 -0.519 0.000 0.952 152 F CB 0.880 39.271 39.000 -1.015 0.000 1.307 152 F HN 0.020 nan 8.300 nan 0.000 0.450 153 T N 4.420 119.025 114.554 0.086 0.000 2.733 153 T HA 0.451 4.801 4.350 0.000 0.000 0.294 153 T C -0.385 174.376 174.700 0.102 0.000 0.956 153 T CA -0.333 61.805 62.100 0.064 0.000 0.987 153 T CB 0.866 69.811 68.868 0.128 0.000 0.920 153 T HN 0.737 nan 8.240 nan 0.000 0.470 154 L N 3.162 124.395 121.223 0.017 0.000 2.467 154 L HA 0.348 4.689 4.340 0.000 0.000 0.270 154 L C 0.183 176.806 176.870 -0.412 0.000 1.205 154 L CA 0.038 54.856 54.840 -0.037 0.000 0.828 154 L CB 0.589 42.740 42.059 0.153 0.000 1.101 154 L HN 0.515 nan 8.230 nan 0.000 0.479 155 D N 2.833 122.805 120.400 -0.713 0.000 2.477 155 D HA 0.134 4.775 4.640 0.000 0.000 0.239 155 D C -0.420 175.784 176.300 -0.160 0.000 1.102 155 D CA -0.342 53.379 54.000 -0.465 0.000 0.901 155 D CB -0.120 40.337 40.800 -0.573 0.000 1.026 155 D HN 0.456 nan 8.370 nan 0.000 0.515 156 N N 2.693 121.338 118.700 -0.091 0.000 2.236 156 N HA -0.008 4.733 4.740 0.000 0.000 0.274 156 N C 1.449 176.947 175.510 -0.019 0.000 1.339 156 N CA 1.730 54.760 53.050 -0.032 0.000 0.845 156 N CB 0.443 38.907 38.487 -0.039 0.000 1.091 156 N HN 0.783 nan 8.380 nan 0.000 0.489 157 G N 1.875 110.680 108.800 0.009 0.000 2.196 157 G HA2 -0.265 3.696 3.960 0.000 0.000 0.268 157 G HA3 -0.265 3.696 3.960 0.000 0.000 0.268 157 G C 0.670 175.584 174.900 0.024 0.000 0.975 157 G CA 0.804 45.911 45.100 0.011 0.000 0.648 157 G HN 0.887 nan 8.290 nan 0.000 0.538 158 G N -0.855 107.960 108.800 0.024 0.000 2.588 158 G HA2 0.552 4.512 3.960 0.000 0.000 0.278 158 G HA3 0.552 4.512 3.960 0.000 0.000 0.278 158 G C 0.102 175.040 174.900 0.064 0.000 1.307 158 G CA -0.495 44.626 45.100 0.035 0.000 1.016 158 G HN 0.592 nan 8.290 nan 0.000 0.503 159 I N 0.434 121.037 120.570 0.056 0.000 2.392 159 I HA 0.516 4.686 4.170 0.000 0.000 0.295 159 I C 0.402 176.480 176.117 -0.064 0.000 0.985 159 I CA -0.572 60.718 61.300 -0.017 0.000 1.221 159 I CB 1.875 39.860 38.000 -0.025 0.000 1.366 159 I HN 0.504 nan 8.210 nan 0.000 0.467 160 A N 5.910 128.490 122.820 -0.400 0.000 2.355 160 A HA 0.662 4.982 4.320 0.000 0.000 0.317 160 A C -1.008 176.145 177.584 -0.718 0.000 1.094 160 A CA -0.758 50.809 52.037 -0.784 0.000 0.764 160 A CB 0.923 18.987 19.000 -1.560 0.000 1.230 160 A HN 0.677 nan 8.150 nan 0.000 0.448 161 N N 0.975 119.334 118.700 -0.568 0.000 2.392 161 N HA 0.532 5.272 4.740 0.000 0.000 0.283 161 N C -1.128 174.101 175.510 -0.467 0.000 1.003 161 N CA -0.215 52.589 53.050 -0.411 0.000 0.892 161 N CB 1.961 40.299 38.487 -0.248 0.000 1.193 161 N HN 0.314 nan 8.380 nan 0.000 0.487 162 V N 1.876 121.473 119.914 -0.528 0.000 2.628 162 V HA 0.520 4.640 4.120 0.000 0.000 0.306 162 V C -0.254 175.593 176.094 -0.412 0.000 1.045 162 V CA -0.749 61.232 62.300 -0.532 0.000 0.905 162 V CB 2.269 33.540 31.823 -0.920 0.000 0.997 162 V HN 0.305 nan 8.190 nan 0.000 0.436 163 V N 5.946 125.719 119.914 -0.235 0.000 2.482 163 V HA 0.532 4.652 4.120 0.000 0.000 0.295 163 V C -0.487 175.537 176.094 -0.116 0.000 1.026 163 V CA -0.316 61.887 62.300 -0.161 0.000 0.856 163 V CB 1.690 33.431 31.823 -0.137 0.000 1.001 163 V HN 0.672 nan 8.190 nan 0.000 0.424 164 I N 4.538 125.059 120.570 -0.081 0.000 2.433 164 I HA 0.588 4.759 4.170 0.000 0.000 0.292 164 I C -0.272 175.784 176.117 -0.102 0.000 1.001 164 I CA -0.552 60.730 61.300 -0.030 0.000 1.119 164 I CB 1.959 40.003 38.000 0.074 0.000 1.289 164 I HN 0.522 nan 8.210 nan 0.000 0.438 165 K N 5.368 125.619 120.400 -0.248 0.000 2.464 165 K HA 0.460 4.780 4.320 0.000 0.000 0.253 165 K C -2.002 174.418 176.600 -0.299 0.000 0.933 165 K CA -0.702 55.355 56.287 -0.383 0.000 0.801 165 K CB 2.391 34.509 32.500 -0.636 0.000 1.271 165 K HN 0.474 nan 8.250 nan 0.000 0.430 166 Y N 2.861 122.796 120.300 -0.609 0.000 2.346 166 Y HA 0.330 4.880 4.550 0.000 0.000 0.332 166 Y C -1.430 174.295 175.900 -0.291 0.000 0.985 166 Y CA -0.908 56.883 58.100 -0.515 0.000 1.112 166 Y CB 1.417 39.239 38.460 -1.063 0.000 1.170 166 Y HN 0.561 nan 8.280 nan 0.000 0.447 167 D N 5.407 125.395 120.400 -0.687 0.000 2.329 167 D HA 0.326 4.966 4.640 0.000 0.000 0.232 167 D C 0.612 176.458 176.300 -0.756 0.000 1.088 167 D CA 0.087 53.775 54.000 -0.519 0.000 0.835 167 D CB 2.068 42.705 40.800 -0.271 0.000 1.078 167 D HN 0.796 nan 8.370 nan 0.000 0.495 168 A N 2.435 124.975 122.820 -0.466 0.000 1.972 168 A HA -0.182 4.138 4.320 0.000 0.000 0.219 168 A C 2.123 179.606 177.584 -0.168 0.000 1.169 168 A CA 1.720 53.606 52.037 -0.252 0.000 0.635 168 A CB -0.280 18.726 19.000 0.011 0.000 0.810 168 A HN 0.550 nan 8.150 nan 0.000 0.446 169 S N -0.206 115.405 115.700 -0.149 0.000 2.368 169 S HA -0.158 4.312 4.470 0.000 0.000 0.224 169 S C 1.815 176.348 174.600 -0.111 0.000 1.029 169 S CA 1.958 60.099 58.200 -0.098 0.000 0.988 169 S CB -1.120 62.033 63.200 -0.078 0.000 0.838 169 S HN 0.797 nan 8.310 nan 0.000 0.462 170 T N -1.861 112.597 114.554 -0.161 0.000 3.022 170 T HA 0.356 4.706 4.350 0.000 0.000 0.250 170 T C 0.524 175.138 174.700 -0.144 0.000 1.060 170 T CA 0.068 62.086 62.100 -0.138 0.000 1.013 170 T CB -0.499 68.283 68.868 -0.144 0.000 0.982 170 T HN 0.463 nan 8.240 nan 0.000 0.508 171 K N 0.573 120.835 120.400 -0.231 0.000 3.209 171 K HA -0.121 4.199 4.320 0.000 0.000 0.289 171 K C -0.500 176.053 176.600 -0.078 0.000 1.191 171 K CA 0.452 56.644 56.287 -0.158 0.000 0.851 171 K CB -2.082 30.426 32.500 0.013 0.000 1.242 171 K HN 0.552 nan 8.250 nan 0.000 0.480 172 I N 1.587 122.040 120.570 -0.195 0.000 2.342 172 I HA 0.154 4.324 4.170 0.000 0.000 0.291 172 I C 0.074 176.233 176.117 0.069 0.000 1.010 172 I CA -0.881 60.375 61.300 -0.072 0.000 1.308 172 I CB 0.853 38.744 38.000 -0.181 0.000 1.400 172 I HN 0.004 nan 8.210 nan 0.000 0.488 173 L N 8.650 130.017 121.223 0.241 0.000 2.277 173 L HA 0.388 4.728 4.340 0.000 0.000 0.284 173 L C -0.527 176.525 176.870 0.303 0.000 1.028 173 L CA 0.012 55.063 54.840 0.352 0.000 0.835 173 L CB 0.242 42.502 42.059 0.336 0.000 1.215 173 L HN 0.564 nan 8.230 nan 0.000 0.425 174 H N 3.106 122.204 119.070 0.048 0.000 2.469 174 H HA 0.750 5.306 4.556 0.001 0.000 0.342 174 H C -0.790 174.566 175.328 0.047 0.000 1.115 174 H CA -1.359 54.712 56.048 0.037 0.000 1.204 174 H CB 1.899 31.664 29.762 0.006 0.000 1.492 174 H HN 0.438 nan 8.280 nan 0.000 0.499 175 V N 3.045 123.045 119.914 0.142 0.000 2.680 175 V HA 0.636 4.757 4.120 0.000 0.000 0.309 175 V C -1.227 174.912 176.094 0.076 0.000 1.052 175 V CA -0.621 61.727 62.300 0.080 0.000 0.908 175 V CB 1.735 33.627 31.823 0.115 0.000 1.001 175 V HN 0.683 nan 8.190 nan 0.000 0.431 176 V N 6.575 126.506 119.914 0.028 0.000 2.588 176 V HA 0.597 4.717 4.120 0.000 0.000 0.304 176 V C -0.699 175.383 176.094 -0.021 0.000 1.042 176 V CA -0.565 61.745 62.300 0.016 0.000 0.877 176 V CB 1.525 33.332 31.823 -0.027 0.000 0.996 176 V HN 0.947 nan 8.190 nan 0.000 0.425 177 L N 6.205 127.426 121.223 -0.003 0.000 2.349 177 L HA 0.839 5.179 4.340 0.000 0.000 0.278 177 L C -0.887 175.877 176.870 -0.176 0.000 0.996 177 L CA -0.077 54.679 54.840 -0.140 0.000 0.825 177 L CB 1.815 43.805 42.059 -0.116 0.000 1.243 177 L HN 0.449 nan 8.230 nan 0.000 0.412 178 V N 5.550 125.258 119.914 -0.343 0.000 2.588 178 V HA 0.451 4.572 4.120 0.000 0.000 0.304 178 V C -0.889 174.984 176.094 -0.368 0.000 1.042 178 V CA -0.315 61.838 62.300 -0.245 0.000 0.877 178 V CB 1.683 33.417 31.823 -0.149 0.000 0.996 178 V HN 0.527 nan 8.190 nan 0.000 0.425 179 F N 6.804 126.748 119.950 -0.009 0.000 2.300 179 F HA 0.397 4.924 4.527 0.000 0.000 0.364 179 F C -0.981 174.805 175.800 -0.024 0.000 1.090 179 F CA -2.384 55.600 58.000 -0.027 0.000 1.200 179 F CB 1.295 40.328 39.000 0.055 0.000 1.493 179 F HN 0.376 nan 8.300 nan 0.000 0.518 180 P HA -0.229 nan 4.420 nan 0.000 0.217 180 P C 1.464 178.801 177.300 0.061 0.000 1.151 180 P CA 1.513 64.641 63.100 0.047 0.000 0.849 180 P CB 0.352 32.056 31.700 0.007 0.000 0.787 181 S N -0.493 115.253 115.700 0.078 0.000 2.402 181 S HA -0.002 4.468 4.470 0.000 0.000 0.229 181 S C 1.929 176.559 174.600 0.051 0.000 1.021 181 S CA 0.901 59.132 58.200 0.051 0.000 0.974 181 S CB -0.587 62.636 63.200 0.039 0.000 0.800 181 S HN 0.182 nan 8.310 nan 0.000 0.484 182 L N -0.221 121.053 121.223 0.084 0.000 2.513 182 L HA 0.288 4.628 4.340 0.000 0.000 0.222 182 L C 1.696 178.610 176.870 0.074 0.000 1.096 182 L CA 0.419 55.302 54.840 0.071 0.000 0.857 182 L CB -0.460 41.645 42.059 0.077 0.000 1.026 182 L HN 0.440 nan 8.230 nan 0.000 0.469 183 G N 1.463 110.313 108.800 0.084 0.000 2.153 183 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 183 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 183 G C 0.388 175.313 174.900 0.041 0.000 0.994 183 G CA 0.522 45.652 45.100 0.049 0.000 0.698 183 G HN 0.416 nan 8.290 nan 0.000 0.521 184 T N -1.125 113.488 114.554 0.098 0.000 2.909 184 T HA 0.730 5.081 4.350 0.000 0.000 0.289 184 T C 0.133 174.796 174.700 -0.061 0.000 1.005 184 T CA -0.618 61.495 62.100 0.021 0.000 1.084 184 T CB 2.348 71.308 68.868 0.154 0.000 0.975 184 T HN 0.582 nan 8.240 nan 0.000 0.509 185 I N 2.079 122.475 120.570 -0.291 0.000 2.499 185 I HA 0.388 4.559 4.170 0.000 0.000 0.288 185 I C -1.341 174.523 176.117 -0.420 0.000 1.048 185 I CA -1.112 60.047 61.300 -0.234 0.000 1.062 185 I CB 1.686 39.611 38.000 -0.125 0.000 1.238 185 I HN 0.647 nan 8.210 nan 0.000 0.426 186 Y N 3.219 123.548 120.300 0.048 0.000 2.376 186 Y HA 0.607 5.157 4.550 0.000 0.000 0.340 186 Y C 0.317 176.251 175.900 0.057 0.000 0.965 186 Y CA -0.748 57.404 58.100 0.086 0.000 1.078 186 Y CB 2.348 40.888 38.460 0.134 0.000 1.193 186 Y HN 0.409 nan 8.280 nan 0.000 0.452 187 T N 4.780 119.452 114.554 0.197 0.000 2.893 187 T HA 0.769 5.120 4.350 0.000 0.000 0.293 187 T C -1.565 173.222 174.700 0.145 0.000 1.027 187 T CA -0.538 61.646 62.100 0.140 0.000 0.988 187 T CB 0.843 69.764 68.868 0.088 0.000 1.043 187 T HN 0.676 nan 8.240 nan 0.000 0.461 188 I N 2.838 123.488 120.570 0.132 0.000 2.841 188 I HA 0.777 4.947 4.170 0.000 0.000 0.298 188 I C -1.643 174.546 176.117 0.120 0.000 1.304 188 I CA -0.622 60.749 61.300 0.119 0.000 1.019 188 I CB 1.839 39.911 38.000 0.121 0.000 1.282 188 I HN 0.910 nan 8.210 nan 0.000 0.432 189 A N 4.455 127.334 122.820 0.098 0.000 2.594 189 A HA 0.820 5.141 4.320 0.000 0.000 0.295 189 A C -1.904 175.724 177.584 0.073 0.000 1.071 189 A CA -0.370 51.726 52.037 0.099 0.000 0.685 189 A CB 1.992 21.030 19.000 0.062 0.000 1.285 189 A HN 0.685 nan 8.150 nan 0.000 0.405 190 D N -0.403 120.047 120.400 0.083 0.000 2.639 190 D HA 0.499 5.139 4.640 0.000 0.000 0.271 190 D C -1.408 174.940 176.300 0.079 0.000 1.254 190 D CA -0.294 53.746 54.000 0.067 0.000 0.810 190 D CB 1.287 42.130 40.800 0.071 0.000 1.351 190 D HN 0.459 nan 8.370 nan 0.000 0.427 191 I N 1.239 121.846 120.570 0.062 0.000 2.331 191 I HA 0.462 4.632 4.170 0.000 0.000 0.292 191 I C -0.458 175.717 176.117 0.097 0.000 0.998 191 I CA -0.634 60.709 61.300 0.072 0.000 1.267 191 I CB 1.443 39.463 38.000 0.033 0.000 1.386 191 I HN 0.049 nan 8.210 nan 0.000 0.476 192 V N 5.032 125.045 119.914 0.164 0.000 2.686 192 V HA 0.261 4.382 4.120 0.000 0.000 0.306 192 V C -0.753 175.444 176.094 0.171 0.000 1.065 192 V CA -0.679 61.703 62.300 0.137 0.000 0.894 192 V CB 2.238 34.134 31.823 0.121 0.000 1.004 192 V HN 0.609 nan 8.190 nan 0.000 0.424 193 D N 3.925 124.370 120.400 0.075 0.000 2.467 193 D HA 0.371 5.011 4.640 0.000 0.000 0.220 193 D C 1.053 177.342 176.300 -0.019 0.000 1.103 193 D CA -0.200 53.832 54.000 0.053 0.000 0.886 193 D CB 1.317 42.112 40.800 -0.009 0.000 1.025 193 D HN 0.450 nan 8.370 nan 0.000 0.514 194 L N 3.030 124.246 121.223 -0.011 0.000 2.012 194 L HA -0.182 4.159 4.340 0.000 0.000 0.210 194 L C 2.476 179.233 176.870 -0.188 0.000 1.073 194 L CA 1.049 55.848 54.840 -0.068 0.000 0.748 194 L CB -0.323 41.715 42.059 -0.036 0.000 0.891 194 L HN 0.367 nan 8.230 nan 0.000 0.431 195 K N -0.054 120.120 120.400 -0.377 0.000 2.160 195 K HA -0.275 4.045 4.320 0.000 0.000 0.206 195 K C 2.136 178.338 176.600 -0.662 0.000 1.047 195 K CA 1.605 57.316 56.287 -0.960 0.000 0.930 195 K CB 0.070 32.076 32.500 -0.822 0.000 0.720 195 K HN 0.146 nan 8.250 nan 0.000 0.450 196 Q N -0.486 119.123 119.800 -0.318 0.000 2.398 196 Q HA -0.026 4.315 4.340 0.000 0.000 0.204 196 Q C 1.556 177.499 176.000 -0.096 0.000 0.932 196 Q CA 0.766 56.459 55.803 -0.183 0.000 0.916 196 Q CB 0.782 29.449 28.738 -0.118 0.000 1.024 196 Q HN 0.356 nan 8.270 nan 0.000 0.504 197 V N -4.154 115.716 119.914 -0.073 0.000 3.484 197 V HA 0.396 4.517 4.120 0.000 0.000 0.252 197 V C 0.468 176.590 176.094 0.047 0.000 1.282 197 V CA -0.055 62.235 62.300 -0.017 0.000 1.104 197 V CB 0.221 32.026 31.823 -0.031 0.000 0.868 197 V HN -0.001 nan 8.190 nan 0.000 0.457 198 L N 1.909 123.184 121.223 0.087 0.000 2.319 198 L HA 0.641 4.981 4.340 0.000 0.000 0.267 198 L C -2.431 174.671 176.870 0.386 0.000 1.011 198 L CA -2.119 52.837 54.840 0.193 0.000 0.818 198 L CB 2.392 44.561 42.059 0.184 0.000 1.316 198 L HN 0.003 nan 8.230 nan 0.000 0.432 199 P HA 0.121 nan 4.420 nan 0.000 0.274 199 P C -0.164 177.273 177.300 0.229 0.000 1.256 199 P CA -0.330 62.945 63.100 0.292 0.000 0.795 199 P CB 0.893 32.663 31.700 0.118 0.000 1.038 200 E N -0.477 119.585 120.200 -0.229 0.000 2.118 200 E HA -0.064 4.287 4.350 0.000 0.000 0.195 200 E C 0.229 176.707 176.600 -0.205 0.000 0.992 200 E CA 1.171 57.193 56.400 -0.630 0.000 0.804 200 E CB -0.065 29.171 29.700 -0.774 0.000 0.741 200 E HN 0.348 nan 8.360 nan 0.000 0.458 201 S N 0.147 115.785 115.700 -0.104 0.000 2.472 201 S HA 0.440 4.910 4.470 0.000 0.000 0.303 201 S C -0.317 174.272 174.600 -0.020 0.000 1.099 201 S CA -0.838 57.332 58.200 -0.050 0.000 1.077 201 S CB 1.937 65.099 63.200 -0.063 0.000 1.031 201 S HN 0.149 nan 8.310 nan 0.000 0.487 202 V N 1.215 121.117 119.914 -0.021 0.000 3.156 202 V HA 0.691 4.811 4.120 0.000 0.000 0.310 202 V C -0.943 175.090 176.094 -0.101 0.000 1.234 202 V CA -1.175 61.096 62.300 -0.048 0.000 1.065 202 V CB 1.689 33.495 31.823 -0.029 0.000 1.088 202 V HN 0.788 nan 8.190 nan 0.000 0.451 203 N N -0.646 117.953 118.700 -0.167 0.000 2.319 203 N HA 0.790 5.530 4.740 0.000 0.000 0.305 203 N C -1.197 174.081 175.510 -0.386 0.000 1.103 203 N CA -0.693 52.223 53.050 -0.222 0.000 0.815 203 N CB 2.438 40.790 38.487 -0.225 0.000 1.288 203 N HN 0.934 nan 8.380 nan 0.000 0.493 204 V N -1.262 118.434 119.914 -0.363 0.000 2.735 204 V HA 1.049 5.170 4.120 0.000 0.000 0.310 204 V C 0.200 176.029 176.094 -0.441 0.000 1.061 204 V CA -0.339 61.653 62.300 -0.514 0.000 0.913 204 V CB 0.999 32.615 31.823 -0.346 0.000 1.005 204 V HN 0.828 nan 8.190 nan 0.000 0.428 205 G N 2.408 110.646 108.800 -0.936 0.000 2.428 205 G HA2 0.617 4.577 3.960 0.000 0.000 0.305 205 G HA3 0.617 4.577 3.960 0.000 0.000 0.305 205 G C -1.946 172.390 174.900 -0.939 0.000 1.260 205 G CA -0.696 43.936 45.100 -0.780 0.000 0.853 205 G HN 0.736 nan 8.290 nan 0.000 0.480 206 F N -0.127 119.702 119.950 -0.200 0.000 2.598 206 F HA 0.880 5.407 4.527 0.001 0.000 0.327 206 F C 0.575 176.393 175.800 0.029 0.000 1.057 206 F CA -0.819 57.120 58.000 -0.101 0.000 0.957 206 F CB 2.571 41.385 39.000 -0.310 0.000 1.278 206 F HN 0.550 nan 8.300 nan 0.000 0.484 207 S N 0.422 116.187 115.700 0.108 0.000 2.537 207 S HA 0.893 5.364 4.470 0.000 0.000 0.271 207 S C -1.534 173.012 174.600 -0.090 0.000 1.148 207 S CA -0.249 57.914 58.200 -0.062 0.000 0.868 207 S CB 1.384 64.392 63.200 -0.320 0.000 1.115 207 S HN 1.144 nan 8.310 nan 0.000 0.461 208 A N 1.783 124.540 122.820 -0.105 0.000 2.602 208 A HA 1.028 5.349 4.320 0.000 0.000 0.290 208 A C -1.087 176.410 177.584 -0.146 0.000 1.114 208 A CA -0.206 51.700 52.037 -0.219 0.000 0.683 208 A CB 1.199 19.953 19.000 -0.410 0.000 1.281 208 A HN 1.906 nan 8.150 nan 0.000 0.416 209 A N -0.041 122.665 122.820 -0.189 0.000 2.589 209 A HA 0.839 5.160 4.320 0.000 0.000 0.296 209 A C -0.220 177.402 177.584 0.063 0.000 1.062 209 A CA 0.215 52.232 52.037 -0.034 0.000 0.686 209 A CB 0.834 19.827 19.000 -0.013 0.000 1.282 209 A HN 2.091 nan 8.150 nan 0.000 0.404 210 T N -0.579 114.044 114.554 0.115 0.000 2.923 210 T HA 0.713 5.063 4.350 0.000 0.000 0.281 210 T C 0.871 175.606 174.700 0.057 0.000 0.995 210 T CA -0.070 62.132 62.100 0.171 0.000 0.985 210 T CB 0.959 69.951 68.868 0.207 0.000 1.114 210 T HN 1.936 nan 8.240 nan 0.000 0.548 211 G N 0.290 109.136 108.800 0.077 0.000 2.257 211 G HA2 0.199 4.159 3.960 0.000 0.000 0.235 211 G HA3 0.199 4.159 3.960 0.000 0.000 0.235 211 G C -0.311 174.549 174.900 -0.066 0.000 1.225 211 G CA -0.125 44.975 45.100 0.002 0.000 0.878 211 G HN 0.932 nan 8.290 nan 0.000 0.505 212 D N 2.144 122.447 120.400 -0.161 0.000 2.302 212 D HA 0.318 4.958 4.640 0.000 0.000 0.248 212 D C -1.036 175.089 176.300 -0.291 0.000 1.094 212 D CA -1.621 52.237 54.000 -0.236 0.000 0.897 212 D CB 1.492 42.183 40.800 -0.182 0.000 1.200 212 D HN 0.058 nan 8.370 nan 0.000 0.429 213 P HA -0.186 nan 4.420 nan 0.000 0.216 213 P C 1.201 178.408 177.300 -0.155 0.000 1.150 213 P CA 1.287 63.940 63.100 -0.746 0.000 0.843 213 P CB -0.008 31.228 31.700 -0.773 0.000 0.787 214 S N -1.015 114.613 115.700 -0.120 0.000 2.440 214 S HA -0.121 4.349 4.470 0.000 0.000 0.238 214 S C 2.179 176.796 174.600 0.029 0.000 1.010 214 S CA 1.429 59.613 58.200 -0.026 0.000 0.972 214 S CB -1.852 61.329 63.200 -0.032 0.000 0.774 214 S HN 0.240 nan 8.310 nan 0.000 0.501 215 G N 1.082 109.905 108.800 0.038 0.000 2.650 215 G HA2 0.058 4.018 3.960 0.000 0.000 0.214 215 G HA3 0.058 4.018 3.960 0.000 0.000 0.214 215 G C 0.398 175.395 174.900 0.162 0.000 1.136 215 G CA -0.064 45.087 45.100 0.086 0.000 0.789 215 G HN 0.591 nan 8.290 nan 0.000 0.536 216 K N -0.330 120.217 120.400 0.245 0.000 3.257 216 K HA -0.149 4.172 4.320 0.000 0.000 0.270 216 K C -0.728 175.970 176.600 0.164 0.000 0.984 216 K CA 0.658 57.107 56.287 0.271 0.000 0.739 216 K CB -0.989 31.596 32.500 0.143 0.000 1.351 216 K HN 0.356 nan 8.250 nan 0.000 0.463 217 Q N 0.164 120.089 119.800 0.208 0.000 2.650 217 Q HA 0.160 4.500 4.340 0.000 0.000 0.239 217 Q C 0.302 176.241 176.000 -0.102 0.000 0.893 217 Q CA -0.311 55.482 55.803 -0.017 0.000 0.755 217 Q CB 1.294 30.026 28.738 -0.009 0.000 1.349 217 Q HN 0.219 nan 8.270 nan 0.000 0.461 218 R N 0.464 120.669 120.500 -0.493 0.000 2.189 218 R HA -0.049 4.291 4.340 0.000 0.000 0.223 218 R C 0.852 176.946 176.300 -0.344 0.000 1.092 218 R CA 0.845 56.524 56.100 -0.701 0.000 0.989 218 R CB 0.297 30.014 30.300 -0.970 0.000 0.876 218 R HN 0.321 nan 8.270 nan 0.000 0.457 219 N N 0.835 119.339 118.700 -0.328 0.000 2.550 219 N HA -0.018 4.722 4.740 0.000 0.000 0.186 219 N C -0.003 175.512 175.510 0.007 0.000 1.110 219 N CA 0.463 53.359 53.050 -0.256 0.000 0.912 219 N CB 0.250 38.557 38.487 -0.301 0.000 0.968 219 N HN 0.130 nan 8.380 nan 0.000 0.448 220 A N 0.295 123.101 122.820 -0.023 0.000 3.026 220 A HA 0.366 4.686 4.320 0.000 0.000 0.272 220 A C 0.485 178.163 177.584 0.156 0.000 1.782 220 A CA 0.099 52.161 52.037 0.041 0.000 1.451 220 A CB -0.457 18.565 19.000 0.037 0.000 1.081 220 A HN 0.087 nan 8.150 nan 0.000 0.611 221 T N 0.139 114.811 114.554 0.197 0.000 2.739 221 T HA 0.640 4.991 4.350 0.000 0.000 0.303 221 T C -1.415 173.356 174.700 0.118 0.000 1.389 221 T CA 0.068 62.287 62.100 0.199 0.000 1.001 221 T CB 1.283 70.300 68.868 0.249 0.000 1.436 221 T HN 0.882 nan 8.240 nan 0.000 0.500 222 E N -0.662 119.552 120.200 0.024 0.000 2.421 222 E HA 0.475 4.825 4.350 0.000 0.000 0.276 222 E C -1.417 175.019 176.600 -0.272 0.000 1.154 222 E CA -1.141 55.178 56.400 -0.135 0.000 0.883 222 E CB 0.388 30.001 29.700 -0.144 0.000 1.429 222 E HN 0.716 nan 8.360 nan 0.000 0.436 223 T N -1.648 112.715 114.554 -0.318 0.000 2.943 223 T HA 0.589 4.940 4.350 0.000 0.000 0.284 223 T C -0.584 173.816 174.700 -0.500 0.000 1.015 223 T CA -0.647 61.284 62.100 -0.282 0.000 1.042 223 T CB 0.845 69.644 68.868 -0.116 0.000 1.055 223 T HN 0.575 nan 8.240 nan 0.000 0.500 224 H N 0.235 119.320 119.070 0.024 0.000 2.488 224 H HA 0.354 4.910 4.556 0.001 0.000 0.237 224 H C -1.033 174.278 175.328 -0.028 0.000 1.395 224 H CA -0.821 55.227 56.048 0.000 0.000 1.491 224 H CB 0.328 30.080 29.762 -0.016 0.000 1.567 224 H HN 0.568 nan 8.280 nan 0.000 0.508 225 D N 1.995 122.443 120.400 0.079 0.000 2.175 225 D HA 0.317 4.957 4.640 0.000 0.000 0.248 225 D C 0.171 176.500 176.300 0.049 0.000 1.047 225 D CA -0.343 53.679 54.000 0.038 0.000 0.883 225 D CB 2.555 43.385 40.800 0.050 0.000 1.180 225 D HN 0.366 nan 8.370 nan 0.000 0.438 226 I N 2.689 123.230 120.570 -0.047 0.000 2.382 226 I HA 0.016 4.186 4.170 0.000 0.000 0.285 226 I C 1.051 177.307 176.117 0.232 0.000 1.007 226 I CA -0.597 60.683 61.300 -0.033 0.000 1.142 226 I CB 1.675 39.397 38.000 -0.465 0.000 1.289 226 I HN 0.127 nan 8.210 nan 0.000 0.453 227 L N 3.924 125.308 121.223 0.269 0.000 2.068 227 L HA 0.086 4.426 4.340 0.000 0.000 0.204 227 L C 1.040 178.111 176.870 0.335 0.000 1.076 227 L CA 1.237 56.250 54.840 0.288 0.000 0.753 227 L CB -1.379 40.778 42.059 0.163 0.000 0.910 227 L HN 0.691 nan 8.230 nan 0.000 0.439 228 S N -3.393 112.510 115.700 0.338 0.000 2.638 228 S HA 0.584 5.054 4.470 0.000 0.000 0.274 228 S C -1.877 173.084 174.600 0.601 0.000 1.157 228 S CA -0.710 57.660 58.200 0.283 0.000 0.826 228 S CB 2.721 66.030 63.200 0.181 0.000 1.139 228 S HN 0.171 nan 8.310 nan 0.000 0.474 229 W N 1.506 123.036 121.300 0.382 0.000 4.020 229 W HA 0.592 5.252 4.660 0.000 0.000 0.293 229 W C -1.696 175.124 176.519 0.502 0.000 1.236 229 W CA -0.317 57.372 57.345 0.573 0.000 1.265 229 W CB 1.124 31.077 29.460 0.822 0.000 1.248 229 W HN 1.195 nan 8.180 nan 0.000 0.501 230 S N 4.693 120.546 115.700 0.255 0.000 2.526 230 S HA 0.865 5.335 4.470 0.000 0.000 0.293 230 S C -1.496 172.860 174.600 -0.407 0.000 1.092 230 S CA -0.615 57.470 58.200 -0.193 0.000 0.980 230 S CB 2.570 65.721 63.200 -0.082 0.000 1.048 230 S HN 0.553 nan 8.310 nan 0.000 0.483 231 F N 1.053 120.330 119.950 -1.122 0.000 2.588 231 F HA 0.783 5.310 4.527 0.000 0.000 0.314 231 F C -0.488 174.904 175.800 -0.680 0.000 1.069 231 F CA -0.212 57.205 58.000 -0.972 0.000 0.931 231 F CB 2.307 40.272 39.000 -1.726 0.000 1.260 231 F HN 0.755 nan 8.300 nan 0.000 0.465 232 S N 3.050 118.187 115.700 -0.938 0.000 2.603 232 S HA 0.843 5.313 4.470 0.000 0.000 0.274 232 S C -1.589 172.767 174.600 -0.407 0.000 1.168 232 S CA -0.210 57.715 58.200 -0.458 0.000 0.963 232 S CB 0.960 63.983 63.200 -0.295 0.000 1.078 232 S HN 1.109 nan 8.310 nan 0.000 0.477 233 A N 2.898 125.674 122.820 -0.073 0.000 2.435 233 A HA 0.914 5.234 4.320 0.000 0.000 0.304 233 A C -0.868 176.782 177.584 0.110 0.000 1.064 233 A CA -0.666 51.431 52.037 0.100 0.000 0.727 233 A CB 1.939 21.131 19.000 0.320 0.000 1.284 233 A HN 0.714 nan 8.150 nan 0.000 0.415 234 S N 1.061 116.840 115.700 0.131 0.000 2.672 234 S HA 0.552 5.022 4.470 0.000 0.000 0.291 234 S C -1.184 173.492 174.600 0.126 0.000 1.145 234 S CA -0.342 57.919 58.200 0.100 0.000 1.013 234 S CB 1.160 64.396 63.200 0.060 0.000 1.017 234 S HN 0.631 nan 8.310 nan 0.000 0.487 235 L N 5.661 126.953 121.223 0.114 0.000 2.366 235 L HA 0.385 4.726 4.340 0.000 0.000 0.266 235 L C -1.478 175.444 176.870 0.088 0.000 1.010 235 L CA -2.253 52.660 54.840 0.121 0.000 0.879 235 L CB 1.995 44.131 42.059 0.128 0.000 1.228 235 L HN 0.477 nan 8.230 nan 0.000 0.439 236 P HA -0.098 nan 4.420 nan 0.000 0.219 236 P C 0.849 178.183 177.300 0.058 0.000 1.146 236 P CA 0.523 63.658 63.100 0.059 0.000 0.808 236 P CB 0.273 32.004 31.700 0.052 0.000 0.779 237 G N 0.000 108.844 108.800 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 45.141 45.100 0.068 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925