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 2e51_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 0.000 176.636 176.600 0.060 0.000 0.988 1 K CA 0.000 56.317 56.287 0.050 0.000 0.838 1 K CB 0.000 32.532 32.500 0.054 0.000 1.064 2 T N 0.932 115.515 114.554 0.048 0.000 2.855 2 T HA 0.603 4.954 4.350 0.000 0.000 0.314 2 T C 0.366 175.101 174.700 0.059 0.000 1.077 2 T CA 0.341 62.469 62.100 0.046 0.000 1.095 2 T CB 0.425 69.305 68.868 0.019 0.000 0.987 2 T HN 0.644 nan 8.240 nan 0.000 0.546 3 I N 1.191 121.803 120.570 0.071 0.000 2.827 3 I HA 0.549 4.719 4.170 0.000 0.000 0.298 3 I C -1.218 174.940 176.117 0.069 0.000 1.235 3 I CA -0.302 61.059 61.300 0.102 0.000 1.021 3 I CB 1.873 39.973 38.000 0.168 0.000 1.259 3 I HN 0.858 nan 8.210 nan 0.000 0.427 4 S N 5.437 121.167 115.700 0.051 0.000 2.558 4 S HA 0.711 5.181 4.470 0.000 0.000 0.277 4 S C -1.332 173.236 174.600 -0.053 0.000 1.143 4 S CA -0.763 57.385 58.200 -0.087 0.000 0.865 4 S CB 1.433 64.554 63.200 -0.131 0.000 1.102 4 S HN 0.705 nan 8.310 nan 0.000 0.454 5 F N -0.077 119.733 119.950 -0.233 0.000 2.601 5 F HA 0.880 5.407 4.527 0.000 0.000 0.309 5 F C -0.968 174.605 175.800 -0.378 0.000 1.089 5 F CA -0.928 56.854 58.000 -0.363 0.000 0.940 5 F CB 1.413 40.079 39.000 -0.558 0.000 1.273 5 F HN 0.773 nan 8.300 nan 0.000 0.450 6 N N 1.403 119.976 118.700 -0.211 0.000 2.371 6 N HA 0.599 5.339 4.740 0.000 0.000 0.291 6 N C -2.330 173.004 175.510 -0.294 0.000 1.053 6 N CA -0.470 52.465 53.050 -0.192 0.000 0.870 6 N CB 1.392 39.798 38.487 -0.135 0.000 1.503 6 N HN 0.599 nan 8.380 nan 0.000 0.485 7 F N 2.263 122.200 119.950 -0.023 0.000 2.403 7 F HA 0.411 4.938 4.527 0.000 0.000 0.355 7 F C 0.957 176.630 175.800 -0.211 0.000 1.119 7 F CA -0.683 57.217 58.000 -0.167 0.000 1.007 7 F CB 1.552 40.385 39.000 -0.280 0.000 1.194 7 F HN 0.590 nan 8.300 nan 0.000 0.443 8 N N 1.658 120.327 118.700 -0.051 0.000 2.353 8 N HA 0.054 4.794 4.740 0.000 0.000 0.185 8 N C -0.009 175.435 175.510 -0.110 0.000 1.098 8 N CA 0.154 53.175 53.050 -0.048 0.000 0.872 8 N CB 0.499 38.970 38.487 -0.028 0.000 0.970 8 N HN 0.613 nan 8.380 nan 0.000 0.467 9 Q N -0.770 118.878 119.800 -0.253 0.000 2.738 9 Q HA 0.352 4.692 4.340 0.000 0.000 0.301 9 Q C -1.908 173.743 176.000 -0.582 0.000 0.901 9 Q CA -0.665 54.963 55.803 -0.292 0.000 0.756 9 Q CB 1.026 29.691 28.738 -0.122 0.000 1.463 9 Q HN -0.054 nan 8.270 nan 0.000 0.432 10 F N 1.400 121.320 119.950 -0.051 0.000 2.493 10 F HA 0.462 4.989 4.527 0.000 0.000 0.329 10 F C -0.151 175.618 175.800 -0.052 0.000 1.126 10 F CA -0.596 57.356 58.000 -0.079 0.000 0.937 10 F CB 1.397 40.364 39.000 -0.055 0.000 1.146 10 F HN 0.413 nan 8.300 nan 0.000 0.442 11 H N 1.046 120.278 119.070 0.270 0.000 2.488 11 H HA 0.223 4.779 4.556 0.000 0.000 0.347 11 H C -0.288 175.131 175.328 0.153 0.000 1.174 11 H CA -0.702 55.452 56.048 0.176 0.000 1.307 11 H CB 1.034 30.883 29.762 0.145 0.000 1.517 11 H HN 0.488 nan 8.280 nan 0.000 0.554 12 Q N 0.768 120.716 119.800 0.247 0.000 2.274 12 Q HA 0.134 4.475 4.340 0.000 0.000 0.280 12 Q C 0.428 176.508 176.000 0.133 0.000 1.047 12 Q CA 1.103 56.994 55.803 0.147 0.000 0.907 12 Q CB -0.412 28.387 28.738 0.101 0.000 1.171 12 Q HN 0.928 nan 8.270 nan 0.000 0.381 13 N N 2.517 121.275 118.700 0.098 0.000 2.648 13 N HA -0.164 4.576 4.740 0.000 0.000 0.265 13 N C -0.729 174.848 175.510 0.111 0.000 1.100 13 N CA 0.751 53.849 53.050 0.079 0.000 0.715 13 N CB -1.494 37.027 38.487 0.058 0.000 0.881 13 N HN 0.599 nan 8.380 nan 0.000 0.548 14 E N -0.156 120.125 120.200 0.135 0.000 2.351 14 E HA 0.040 4.390 4.350 0.000 0.000 0.266 14 E C 1.259 177.934 176.600 0.125 0.000 1.031 14 E CA -0.112 56.400 56.400 0.187 0.000 0.911 14 E CB 0.948 30.786 29.700 0.231 0.000 0.986 14 E HN 0.819 nan 8.360 nan 0.000 0.446 15 E N 3.055 123.327 120.200 0.120 0.000 2.268 15 E HA -0.176 4.174 4.350 0.000 0.000 0.195 15 E C 0.733 177.347 176.600 0.023 0.000 0.995 15 E CA 0.747 57.181 56.400 0.057 0.000 0.836 15 E CB 0.381 30.109 29.700 0.047 0.000 0.763 15 E HN 0.409 nan 8.360 nan 0.000 0.491 16 Q N -0.294 119.559 119.800 0.088 0.000 2.425 16 Q HA 0.146 4.486 4.340 0.000 0.000 0.204 16 Q C 0.291 176.281 176.000 -0.017 0.000 0.933 16 Q CA 0.317 56.131 55.803 0.018 0.000 0.939 16 Q CB 0.770 29.636 28.738 0.212 0.000 1.044 16 Q HN 0.301 nan 8.270 nan 0.000 0.513 17 L N 0.513 121.759 121.223 0.037 0.000 2.333 17 L HA 0.446 4.786 4.340 0.000 0.000 0.269 17 L C -0.052 176.795 176.870 -0.038 0.000 1.010 17 L CA -0.669 54.170 54.840 -0.002 0.000 0.818 17 L CB 1.760 43.813 42.059 -0.009 0.000 1.306 17 L HN -0.271 nan 8.230 nan 0.000 0.430 18 K N 3.067 123.439 120.400 -0.048 0.000 2.425 18 K HA 0.460 4.780 4.320 0.000 0.000 0.259 18 K C -1.379 175.197 176.600 -0.040 0.000 0.978 18 K CA -0.820 55.437 56.287 -0.049 0.000 0.883 18 K CB 1.679 34.143 32.500 -0.061 0.000 1.110 18 K HN 0.244 nan 8.250 nan 0.000 0.436 19 L N 3.383 124.583 121.223 -0.039 0.000 2.307 19 L HA 0.379 4.719 4.340 0.000 0.000 0.282 19 L C 0.187 177.039 176.870 -0.030 0.000 1.051 19 L CA -0.145 54.670 54.840 -0.041 0.000 0.804 19 L CB 1.223 43.254 42.059 -0.047 0.000 1.197 19 L HN 0.573 nan 8.230 nan 0.000 0.431 20 Q N 3.017 122.803 119.800 -0.024 0.000 2.394 20 Q HA 0.598 4.938 4.340 0.000 0.000 0.273 20 Q C -0.214 175.775 176.000 -0.018 0.000 1.089 20 Q CA -0.899 54.892 55.803 -0.019 0.000 0.812 20 Q CB 2.812 31.542 28.738 -0.013 0.000 1.353 20 Q HN 0.394 nan 8.270 nan 0.000 0.438 21 R N 0.647 121.137 120.500 -0.018 0.000 3.853 21 R HA -0.215 4.125 4.340 0.000 0.000 0.440 21 R C 0.300 176.592 176.300 -0.013 0.000 0.241 21 R CA 1.746 57.836 56.100 -0.017 0.000 1.395 21 R CB -1.545 28.744 30.300 -0.018 0.000 0.984 21 R HN 0.861 nan 8.270 nan 0.000 0.570 22 D N 1.595 121.989 120.400 -0.009 0.000 2.363 22 D HA 0.205 4.845 4.640 0.000 0.000 0.226 22 D C 0.411 176.707 176.300 -0.007 0.000 1.020 22 D CA 0.916 54.915 54.000 -0.001 0.000 0.892 22 D CB -0.217 40.590 40.800 0.011 0.000 0.900 22 D HN 0.549 nan 8.370 nan 0.000 0.531 23 A N 1.606 124.414 122.820 -0.020 0.000 2.511 23 A HA 0.382 4.702 4.320 0.000 0.000 0.242 23 A C 0.625 178.182 177.584 -0.044 0.000 1.069 23 A CA 0.050 52.063 52.037 -0.040 0.000 0.763 23 A CB 0.288 19.254 19.000 -0.058 0.000 1.001 23 A HN 0.093 nan 8.150 nan 0.000 0.498 24 R N 1.747 122.215 120.500 -0.054 0.000 2.710 24 R HA 0.553 4.894 4.340 0.000 0.000 0.270 24 R C -1.691 174.574 176.300 -0.059 0.000 1.021 24 R CA -0.810 55.263 56.100 -0.044 0.000 0.889 24 R CB 1.169 31.460 30.300 -0.015 0.000 1.243 24 R HN 0.525 nan 8.270 nan 0.000 0.464 25 I N 1.998 122.546 120.570 -0.036 0.000 2.321 25 I HA 0.144 4.314 4.170 0.000 0.000 0.291 25 I C 0.894 177.026 176.117 0.026 0.000 0.998 25 I CA -0.469 60.822 61.300 -0.015 0.000 1.227 25 I CB 1.801 39.815 38.000 0.023 0.000 1.368 25 I HN 0.739 nan 8.210 nan 0.000 0.466 26 S N 3.339 119.059 115.700 0.033 0.000 2.624 26 S HA 0.108 4.578 4.470 0.000 0.000 0.263 26 S C 1.287 175.926 174.600 0.065 0.000 1.287 26 S CA -0.177 58.049 58.200 0.044 0.000 0.990 26 S CB 1.347 64.571 63.200 0.040 0.000 0.950 26 S HN 0.740 nan 8.310 nan 0.000 0.561 27 S N 1.001 116.735 115.700 0.057 0.000 2.402 27 S HA -0.181 4.289 4.470 0.000 0.000 0.229 27 S C 1.352 175.997 174.600 0.075 0.000 1.021 27 S CA 0.893 59.131 58.200 0.064 0.000 0.974 27 S CB -0.986 62.243 63.200 0.049 0.000 0.800 27 S HN 0.910 nan 8.310 nan 0.000 0.484 28 N N 1.154 119.896 118.700 0.069 0.000 2.421 28 N HA 0.135 4.875 4.740 0.000 0.000 0.201 28 N C 0.791 176.357 175.510 0.095 0.000 1.198 28 N CA 0.877 53.971 53.050 0.073 0.000 0.838 28 N CB -0.352 38.169 38.487 0.057 0.000 1.011 28 N HN 0.698 nan 8.380 nan 0.000 0.463 29 S N -1.396 114.375 115.700 0.118 0.000 3.171 29 S HA -0.176 4.294 4.470 0.000 0.000 0.279 29 S C 0.237 174.963 174.600 0.210 0.000 1.294 29 S CA 0.911 59.209 58.200 0.163 0.000 1.077 29 S CB -2.523 60.768 63.200 0.152 0.000 1.298 29 S HN 0.909 nan 8.310 nan 0.000 0.666 30 V N -0.706 119.298 119.914 0.150 0.000 2.644 30 V HA 0.888 5.008 4.120 0.000 0.000 0.295 30 V C 0.399 176.519 176.094 0.043 0.000 1.053 30 V CA -0.817 61.574 62.300 0.152 0.000 0.987 30 V CB 1.668 33.545 31.823 0.090 0.000 1.006 30 V HN 1.260 nan 8.190 nan 0.000 0.472 31 L N 4.239 125.406 121.223 -0.092 0.000 2.295 31 L HA 0.471 4.811 4.340 0.000 0.000 0.288 31 L C 0.254 176.999 176.870 -0.208 0.000 1.079 31 L CA 0.366 54.991 54.840 -0.359 0.000 0.830 31 L CB -0.082 41.423 42.059 -0.924 0.000 1.200 31 L HN 0.839 nan 8.230 nan 0.000 0.438 32 E N 5.707 125.833 120.200 -0.123 0.000 2.044 32 E HA 0.117 4.467 4.350 0.000 0.000 0.282 32 E C 0.761 177.325 176.600 -0.061 0.000 1.031 32 E CA -0.170 56.194 56.400 -0.061 0.000 0.824 32 E CB 1.044 30.732 29.700 -0.020 0.000 1.076 32 E HN 0.745 nan 8.360 nan 0.000 0.395 33 L N 1.909 123.102 121.223 -0.049 0.000 2.093 33 L HA -0.073 4.268 4.340 0.000 0.000 0.208 33 L C 1.344 178.225 176.870 0.018 0.000 1.085 33 L CA 1.051 55.870 54.840 -0.036 0.000 0.755 33 L CB -0.337 41.697 42.059 -0.041 0.000 0.904 33 L HN 0.498 nan 8.230 nan 0.000 0.435 34 T N -2.905 111.700 114.554 0.085 0.000 2.912 34 T HA 0.328 4.678 4.350 0.000 0.000 0.288 34 T C -0.356 174.396 174.700 0.087 0.000 1.030 34 T CA -0.950 61.216 62.100 0.110 0.000 1.020 34 T CB 2.328 71.336 68.868 0.233 0.000 1.056 34 T HN -0.117 nan 8.240 nan 0.000 0.480 35 K N 0.703 121.150 120.400 0.079 0.000 2.484 35 K HA 0.345 4.665 4.320 0.000 0.000 0.280 35 K C -0.814 175.831 176.600 0.076 0.000 1.013 35 K CA -0.278 56.050 56.287 0.069 0.000 1.029 35 K CB 0.147 32.690 32.500 0.070 0.000 0.902 35 K HN 0.546 nan 8.250 nan 0.000 0.481 36 V N 6.303 126.250 119.914 0.056 0.000 2.482 36 V HA 0.452 4.572 4.120 0.000 0.000 0.295 36 V C -1.281 174.841 176.094 0.047 0.000 1.026 36 V CA -0.668 61.662 62.300 0.050 0.000 0.856 36 V CB 1.649 33.489 31.823 0.029 0.000 1.001 36 V HN 0.555 nan 8.190 nan 0.000 0.424 37 V N 3.460 123.408 119.914 0.057 0.000 2.384 37 V HA 0.618 4.738 4.120 0.000 0.000 0.287 37 V C 0.245 176.366 176.094 0.045 0.000 1.020 37 V CA 0.052 62.383 62.300 0.050 0.000 0.850 37 V CB 0.595 32.453 31.823 0.058 0.000 0.987 37 V HN 1.073 nan 8.190 nan 0.000 0.436 38 N N 3.831 122.552 118.700 0.035 0.000 2.740 38 N HA -0.184 4.556 4.740 0.000 0.000 0.248 38 N C 1.097 176.625 175.510 0.029 0.000 1.062 38 N CA 0.625 53.693 53.050 0.031 0.000 0.704 38 N CB -1.160 37.347 38.487 0.033 0.000 0.968 38 N HN 1.900 nan 8.380 nan 0.000 0.547 39 G N -2.033 106.781 108.800 0.024 0.000 2.189 39 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 39 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 39 G C 0.038 174.941 174.900 0.006 0.000 0.975 39 G CA 0.460 45.567 45.100 0.012 0.000 0.644 39 G HN 0.453 nan 8.290 nan 0.000 0.537 40 V N 2.572 122.504 119.914 0.030 0.000 2.409 40 V HA 0.535 4.655 4.120 0.000 0.000 0.291 40 V C -1.709 174.423 176.094 0.064 0.000 1.020 40 V CA -1.702 60.624 62.300 0.044 0.000 0.848 40 V CB 2.154 34.044 31.823 0.112 0.000 0.990 40 V HN 0.184 nan 8.190 nan 0.000 0.430 41 P HA 0.246 nan 4.420 nan 0.000 0.275 41 P C -0.280 177.118 177.300 0.164 0.000 1.227 41 P CA 0.131 63.275 63.100 0.073 0.000 0.781 41 P CB 1.106 32.812 31.700 0.010 0.000 0.906 42 T N -0.237 114.428 114.554 0.186 0.000 2.949 42 T HA 0.616 4.966 4.350 0.000 0.000 0.287 42 T C 0.137 175.051 174.700 0.357 0.000 1.034 42 T CA -0.724 61.535 62.100 0.265 0.000 1.018 42 T CB 0.925 69.951 68.868 0.262 0.000 1.135 42 T HN 0.522 nan 8.240 nan 0.000 0.532 43 W N 0.775 122.120 121.300 0.076 0.000 2.030 43 W HA 0.521 5.181 4.660 0.000 0.000 0.412 43 W C 0.372 176.915 176.519 0.039 0.000 1.715 43 W CA -1.309 56.072 57.345 0.059 0.000 1.895 43 W CB -1.366 28.119 29.460 0.041 0.000 1.381 43 W HN 0.853 nan 8.180 nan 0.000 0.717 44 N N -0.292 118.310 118.700 -0.163 0.000 2.725 44 N HA -0.236 4.504 4.740 0.000 0.000 0.249 44 N C -1.195 174.239 175.510 -0.127 0.000 1.103 44 N CA 1.226 54.063 53.050 -0.354 0.000 0.707 44 N CB -1.380 36.646 38.487 -0.768 0.000 1.043 44 N HN 0.668 nan 8.380 nan 0.000 0.553 45 S N -0.942 114.749 115.700 -0.015 0.000 2.536 45 S HA 0.835 5.306 4.470 0.000 0.000 0.298 45 S C -0.750 173.856 174.600 0.011 0.000 1.083 45 S CA 0.124 58.333 58.200 0.015 0.000 0.995 45 S CB 1.497 64.741 63.200 0.074 0.000 1.058 45 S HN 0.238 nan 8.310 nan 0.000 0.488 46 T N 2.340 116.893 114.554 -0.002 0.000 2.993 46 T HA 0.726 5.076 4.350 0.000 0.000 0.312 46 T C -0.434 174.260 174.700 -0.009 0.000 1.115 46 T CA -0.704 61.390 62.100 -0.010 0.000 1.027 46 T CB 1.555 70.410 68.868 -0.021 0.000 1.116 46 T HN 0.915 nan 8.240 nan 0.000 0.464 47 G N 1.845 110.638 108.800 -0.012 0.000 2.718 47 G HA2 0.743 4.703 3.960 0.000 0.000 0.295 47 G HA3 0.743 4.703 3.960 0.000 0.000 0.295 47 G C -1.660 173.235 174.900 -0.007 0.000 1.421 47 G CA -0.930 44.162 45.100 -0.012 0.000 0.902 47 G HN 0.649 nan 8.290 nan 0.000 0.501 48 R N -0.574 119.928 120.500 0.003 0.000 2.867 48 R HA 0.853 5.193 4.340 0.000 0.000 0.268 48 R C -0.946 175.363 176.300 0.015 0.000 1.014 48 R CA -0.913 55.214 56.100 0.045 0.000 0.946 48 R CB 2.631 32.982 30.300 0.085 0.000 1.208 48 R HN 0.869 nan 8.270 nan 0.000 0.477 49 A N 2.177 125.012 122.820 0.025 0.000 2.442 49 A HA 0.528 4.848 4.320 0.000 0.000 0.284 49 A C -1.429 176.141 177.584 -0.023 0.000 1.058 49 A CA -0.666 51.357 52.037 -0.023 0.000 0.738 49 A CB 1.001 19.951 19.000 -0.084 0.000 1.242 49 A HN 0.323 nan 8.150 nan 0.000 0.421 50 L N 1.605 122.819 121.223 -0.015 0.000 2.330 50 L HA 0.440 4.780 4.340 0.000 0.000 0.271 50 L C -0.230 176.687 176.870 0.078 0.000 1.013 50 L CA -0.643 54.182 54.840 -0.026 0.000 0.816 50 L CB 1.191 43.210 42.059 -0.067 0.000 1.287 50 L HN 0.802 nan 8.230 nan 0.000 0.435 51 Y N 1.079 121.377 120.300 -0.004 0.000 2.442 51 Y HA 0.255 4.805 4.550 0.000 0.000 0.330 51 Y C 1.222 177.033 175.900 -0.149 0.000 1.129 51 Y CA 0.010 58.033 58.100 -0.128 0.000 1.365 51 Y CB 1.401 39.620 38.460 -0.401 0.000 1.233 51 Y HN 0.758 nan 8.280 nan 0.000 0.529 52 A N 5.708 128.157 122.820 -0.619 0.000 2.024 52 A HA -0.117 4.203 4.320 0.000 0.000 0.220 52 A C 0.806 178.115 177.584 -0.457 0.000 1.164 52 A CA 1.210 52.968 52.037 -0.465 0.000 0.643 52 A CB -0.449 18.320 19.000 -0.385 0.000 0.806 52 A HN 0.712 nan 8.150 nan 0.000 0.451 53 K N 0.544 120.520 120.400 -0.707 0.000 2.159 53 K HA 0.407 4.727 4.320 0.000 0.000 0.266 53 K C -2.816 173.750 176.600 -0.057 0.000 0.975 53 K CA -2.270 53.836 56.287 -0.303 0.000 0.865 53 K CB 1.350 33.711 32.500 -0.232 0.000 1.087 53 K HN 0.114 nan 8.250 nan 0.000 0.446 54 P HA 0.038 nan 4.420 nan 0.000 0.274 54 P C -0.666 176.658 177.300 0.040 0.000 1.231 54 P CA -0.472 62.623 63.100 -0.009 0.000 0.790 54 P CB 1.039 32.718 31.700 -0.035 0.000 0.951 55 V N 0.165 120.096 119.914 0.028 0.000 2.769 55 V HA 0.446 4.566 4.120 0.000 0.000 0.312 55 V C -0.448 175.676 176.094 0.050 0.000 1.061 55 V CA -1.002 61.334 62.300 0.061 0.000 0.931 55 V CB 1.732 33.587 31.823 0.053 0.000 1.010 55 V HN 0.545 nan 8.190 nan 0.000 0.433 56 Q N 2.454 122.295 119.800 0.068 0.000 2.349 56 Q HA 0.451 4.791 4.340 0.000 0.000 0.254 56 Q C 0.521 176.596 176.000 0.125 0.000 0.980 56 Q CA -0.211 55.619 55.803 0.044 0.000 0.924 56 Q CB 1.778 30.526 28.738 0.017 0.000 1.209 56 Q HN 1.062 nan 8.270 nan 0.000 0.445 57 V N 2.762 122.778 119.914 0.169 0.000 3.354 57 V HA 0.285 4.405 4.120 0.000 0.000 0.258 57 V C 0.169 176.538 176.094 0.458 0.000 1.159 57 V CA -0.035 62.457 62.300 0.322 0.000 1.125 57 V CB -0.685 31.350 31.823 0.353 0.000 0.774 57 V HN 0.705 nan 8.190 nan 0.000 0.464 58 W N -0.535 120.829 121.300 0.108 0.000 3.146 58 W HA 0.684 5.344 4.660 0.000 0.000 0.319 58 W C -2.480 174.083 176.519 0.074 0.000 1.258 58 W CA -1.166 56.238 57.345 0.099 0.000 1.189 58 W CB 1.297 30.817 29.460 0.100 0.000 1.412 58 W HN 0.055 nan 8.180 nan 0.000 0.567 59 D N 0.778 121.309 120.400 0.217 0.000 2.481 59 D HA 0.321 4.961 4.640 0.000 0.000 0.246 59 D C 1.129 177.499 176.300 0.117 0.000 1.109 59 D CA -0.202 53.806 54.000 0.015 0.000 0.845 59 D CB 2.130 42.965 40.800 0.059 0.000 1.160 59 D HN 0.366 nan 8.370 nan 0.000 0.534 60 S N 1.678 117.332 115.700 -0.076 0.000 2.442 60 S HA -0.158 4.312 4.470 0.000 0.000 0.236 60 S C 1.593 176.255 174.600 0.103 0.000 1.007 60 S CA 1.117 59.371 58.200 0.091 0.000 0.965 60 S CB -0.282 62.895 63.200 -0.038 0.000 0.773 60 S HN 0.488 nan 8.310 nan 0.000 0.504 61 T N 2.564 117.149 114.554 0.052 0.000 2.732 61 T HA -0.054 4.296 4.350 0.000 0.000 0.261 61 T C 2.228 176.971 174.700 0.072 0.000 1.040 61 T CA 1.987 64.118 62.100 0.050 0.000 1.145 61 T CB -0.762 68.122 68.868 0.026 0.000 0.866 61 T HN 0.853 nan 8.240 nan 0.000 0.427 62 T N -1.562 113.043 114.554 0.085 0.000 3.057 62 T HA 0.380 4.730 4.350 0.000 0.000 0.254 62 T C 1.885 176.655 174.700 0.117 0.000 1.094 62 T CA 0.933 63.087 62.100 0.088 0.000 1.088 62 T CB -0.058 68.858 68.868 0.080 0.000 0.934 62 T HN 0.530 nan 8.240 nan 0.000 0.497 63 G N 1.663 110.568 108.800 0.175 0.000 2.179 63 G HA2 -0.280 3.681 3.960 0.000 0.000 0.260 63 G HA3 -0.280 3.681 3.960 0.000 0.000 0.260 63 G C -0.042 174.982 174.900 0.206 0.000 0.977 63 G CA 0.045 45.272 45.100 0.212 0.000 0.641 63 G HN 0.680 nan 8.290 nan 0.000 0.533 64 N N -0.234 118.581 118.700 0.191 0.000 2.492 64 N HA 0.408 5.148 4.740 0.000 0.000 0.260 64 N C 0.013 175.676 175.510 0.254 0.000 1.215 64 N CA 0.083 53.238 53.050 0.175 0.000 0.923 64 N CB 1.223 39.792 38.487 0.137 0.000 1.092 64 N HN 0.117 nan 8.380 nan 0.000 0.448 65 V N 1.135 121.182 119.914 0.221 0.000 2.667 65 V HA 0.583 4.703 4.120 0.000 0.000 0.308 65 V C 0.201 176.460 176.094 0.275 0.000 1.048 65 V CA -0.903 61.568 62.300 0.285 0.000 0.928 65 V CB 1.570 33.528 31.823 0.224 0.000 1.004 65 V HN 0.745 nan 8.190 nan 0.000 0.444 66 A N 2.653 125.678 122.820 0.341 0.000 2.302 66 A HA 0.738 5.058 4.320 0.000 0.000 0.285 66 A C 0.233 178.049 177.584 0.386 0.000 1.105 66 A CA -0.224 52.005 52.037 0.321 0.000 0.816 66 A CB 0.653 19.855 19.000 0.335 0.000 1.067 66 A HN 0.746 nan 8.150 nan 0.000 0.489 67 S N -0.223 115.638 115.700 0.268 0.000 2.593 67 S HA 0.826 5.296 4.470 0.000 0.000 0.297 67 S C -0.818 173.929 174.600 0.244 0.000 1.112 67 S CA -0.257 58.052 58.200 0.182 0.000 1.043 67 S CB 0.811 64.025 63.200 0.023 0.000 1.054 67 S HN 0.895 nan 8.310 nan 0.000 0.516 68 F N -0.218 119.774 119.950 0.070 0.000 2.686 68 F HA 0.786 5.313 4.527 0.000 0.000 0.311 68 F C -1.031 174.653 175.800 -0.193 0.000 1.128 68 F CA -0.954 56.962 58.000 -0.139 0.000 0.946 68 F CB 1.313 40.209 39.000 -0.175 0.000 1.336 68 F HN 0.528 nan 8.300 nan 0.000 0.457 69 E N 0.865 121.014 120.200 -0.086 0.000 2.308 69 E HA 0.531 4.881 4.350 0.000 0.000 0.275 69 E C -1.933 174.568 176.600 -0.165 0.000 0.890 69 E CA -0.642 55.682 56.400 -0.127 0.000 0.754 69 E CB 2.419 32.019 29.700 -0.168 0.000 1.207 69 E HN 0.921 nan 8.360 nan 0.000 0.426 70 T N 3.212 117.759 114.554 -0.012 0.000 2.916 70 T HA 0.594 4.944 4.350 0.000 0.000 0.298 70 T C -1.335 173.451 174.700 0.144 0.000 1.031 70 T CA -0.554 61.606 62.100 0.101 0.000 0.993 70 T CB 0.923 69.983 68.868 0.321 0.000 1.045 70 T HN 0.469 nan 8.240 nan 0.000 0.454 71 R N 2.591 123.239 120.500 0.247 0.000 2.686 71 R HA 0.810 5.150 4.340 0.000 0.000 0.286 71 R C -1.270 175.305 176.300 0.458 0.000 0.969 71 R CA -0.739 55.459 56.100 0.163 0.000 0.898 71 R CB 1.707 32.035 30.300 0.047 0.000 1.183 71 R HN 0.646 nan 8.270 nan 0.000 0.456 72 F N -2.100 117.987 119.950 0.228 0.000 2.713 72 F HA 0.650 5.177 4.527 0.000 0.000 0.311 72 F C -1.192 174.657 175.800 0.082 0.000 1.141 72 F CA -0.991 57.160 58.000 0.252 0.000 0.939 72 F CB 1.719 40.915 39.000 0.326 0.000 1.325 72 F HN 0.216 nan 8.300 nan 0.000 0.453 73 S N 1.493 117.361 115.700 0.279 0.000 2.482 73 S HA 0.825 5.295 4.470 0.000 0.000 0.303 73 S C -1.220 173.482 174.600 0.171 0.000 1.091 73 S CA -0.598 57.629 58.200 0.045 0.000 1.057 73 S CB 1.412 64.608 63.200 -0.005 0.000 1.031 73 S HN 0.722 nan 8.310 nan 0.000 0.485 74 F N -0.101 119.845 119.950 -0.007 0.000 2.675 74 F HA 0.913 5.440 4.527 0.000 0.000 0.324 74 F C -0.473 175.314 175.800 -0.022 0.000 1.106 74 F CA -1.082 56.903 58.000 -0.025 0.000 0.970 74 F CB 1.324 40.293 39.000 -0.051 0.000 1.385 74 F HN 0.442 nan 8.300 nan 0.000 0.489 75 S N 1.064 116.975 115.700 0.351 0.000 2.572 75 S HA 0.739 5.209 4.470 0.000 0.000 0.274 75 S C -1.629 173.150 174.600 0.298 0.000 1.150 75 S CA -0.525 57.808 58.200 0.222 0.000 0.944 75 S CB 0.858 64.112 63.200 0.089 0.000 1.071 75 S HN 0.692 nan 8.310 nan 0.000 0.479 76 I N 4.249 124.995 120.570 0.293 0.000 2.410 76 I HA 0.492 4.662 4.170 0.000 0.000 0.286 76 I C 0.002 176.161 176.117 0.069 0.000 1.009 76 I CA -0.580 60.813 61.300 0.154 0.000 1.111 76 I CB 1.710 39.857 38.000 0.245 0.000 1.262 76 I HN 0.496 nan 8.210 nan 0.000 0.443 77 R N 5.862 126.349 120.500 -0.021 0.000 2.338 77 R HA 0.434 4.774 4.340 0.000 0.000 0.317 77 R C -0.905 175.338 176.300 -0.095 0.000 0.968 77 R CA -0.506 55.566 56.100 -0.047 0.000 0.849 77 R CB 1.148 31.411 30.300 -0.062 0.000 1.128 77 R HN 0.573 nan 8.270 nan 0.000 0.448 78 Q N 5.398 125.147 119.800 -0.085 0.000 2.506 78 Q HA 0.217 4.557 4.340 0.000 0.000 0.242 78 Q C -1.865 174.023 176.000 -0.187 0.000 1.060 78 Q CA -1.909 53.829 55.803 -0.108 0.000 0.826 78 Q CB 1.988 30.709 28.738 -0.028 0.000 1.169 78 Q HN 0.524 nan 8.270 nan 0.000 0.521 79 P HA -0.102 nan 4.420 nan 0.000 0.217 79 P C -0.426 176.591 177.300 -0.472 0.000 1.151 79 P CA 1.031 63.785 63.100 -0.577 0.000 0.828 79 P CB 0.307 31.352 31.700 -1.091 0.000 0.788 80 F N 0.291 120.235 119.950 -0.010 0.000 2.293 80 F HA 0.332 4.859 4.527 0.000 0.000 0.370 80 F C -1.260 174.531 175.800 -0.014 0.000 1.090 80 F CA -3.120 54.867 58.000 -0.022 0.000 1.133 80 F CB 0.119 39.096 39.000 -0.039 0.000 1.360 80 F HN -0.059 nan 8.300 nan 0.000 0.489 81 P HA -0.135 nan 4.420 nan 0.000 0.216 81 P C 0.609 177.947 177.300 0.065 0.000 1.150 81 P CA 1.156 64.299 63.100 0.072 0.000 0.837 81 P CB 0.159 31.885 31.700 0.043 0.000 0.786 82 R N 0.961 121.491 120.500 0.051 0.000 2.604 82 R HA 0.451 4.791 4.340 0.000 0.000 0.287 82 R C -2.076 174.182 176.300 -0.069 0.000 0.970 82 R CA -1.647 54.448 56.100 -0.008 0.000 0.946 82 R CB -0.762 29.526 30.300 -0.019 0.000 1.127 82 R HN 0.125 nan 8.270 nan 0.000 0.473 83 P HA 0.062 nan 4.420 nan 0.000 0.252 83 P C -0.737 176.482 177.300 -0.136 0.000 1.218 83 P CA 0.750 63.730 63.100 -0.200 0.000 0.807 83 P CB 0.098 31.627 31.700 -0.286 0.000 1.072 84 H N -2.933 116.208 119.070 0.119 0.000 3.179 84 H HA 0.307 4.863 4.556 0.000 0.000 0.301 84 H C -3.432 172.025 175.328 0.215 0.000 1.382 84 H CA -1.765 54.377 56.048 0.157 0.000 1.605 84 H CB -0.099 29.783 29.762 0.199 0.000 2.343 84 H HN -0.193 nan 8.280 nan 0.000 0.372 85 P HA 0.496 nan 4.420 nan 0.000 0.272 85 P C -0.652 176.866 177.300 0.363 0.000 1.240 85 P CA -0.034 63.234 63.100 0.281 0.000 0.791 85 P CB 0.984 32.791 31.700 0.177 0.000 0.978 86 A N 0.704 123.702 122.820 0.298 0.000 2.612 86 A HA 0.492 4.812 4.320 0.000 0.000 0.293 86 A C -0.582 177.172 177.584 0.283 0.000 1.075 86 A CA -0.280 51.913 52.037 0.261 0.000 0.680 86 A CB 0.855 19.874 19.000 0.032 0.000 1.279 86 A HN 0.430 nan 8.150 nan 0.000 0.411 87 D N -0.737 119.831 120.400 0.280 0.000 2.469 87 D HA 0.454 5.094 4.640 0.000 0.000 0.240 87 D C 0.683 177.233 176.300 0.417 0.000 1.087 87 D CA 1.427 55.578 54.000 0.251 0.000 0.876 87 D CB 1.045 41.888 40.800 0.072 0.000 1.160 87 D HN 1.350 nan 8.370 nan 0.000 0.497 88 G N -0.062 108.966 108.800 0.379 0.000 2.359 88 G HA2 0.335 4.295 3.960 0.000 0.000 0.303 88 G HA3 0.335 4.295 3.960 0.000 0.000 0.303 88 G C -2.028 172.830 174.900 -0.070 0.000 1.293 88 G CA -0.634 44.644 45.100 0.296 0.000 0.964 88 G HN 0.309 nan 8.290 nan 0.000 0.531 89 L N -1.802 119.346 121.223 -0.125 0.000 2.350 89 L HA 1.010 5.350 4.340 0.000 0.000 0.260 89 L C 0.098 176.858 176.870 -0.183 0.000 1.015 89 L CA -1.215 53.497 54.840 -0.214 0.000 0.821 89 L CB 1.756 43.714 42.059 -0.168 0.000 1.370 89 L HN 1.944 nan 8.230 nan 0.000 0.416 90 V N -1.169 118.682 119.914 -0.105 0.000 3.078 90 V HA 0.721 4.841 4.120 0.000 0.000 0.311 90 V C -1.224 175.008 176.094 0.231 0.000 1.138 90 V CA -0.639 61.680 62.300 0.031 0.000 1.007 90 V CB 1.882 33.594 31.823 -0.184 0.000 1.045 90 V HN 1.011 nan 8.190 nan 0.000 0.432 91 F N 4.875 124.918 119.950 0.154 0.000 2.444 91 F HA 0.907 5.434 4.527 0.000 0.000 0.342 91 F C -0.944 174.891 175.800 0.059 0.000 1.121 91 F CA -1.362 56.574 58.000 -0.107 0.000 0.997 91 F CB 1.505 40.516 39.000 0.018 0.000 1.130 91 F HN 0.769 nan 8.300 nan 0.000 0.454 92 F N 5.143 124.462 119.950 -1.051 0.000 2.629 92 F HA 0.837 5.364 4.527 0.000 0.000 0.316 92 F C -1.968 173.388 175.800 -0.740 0.000 1.081 92 F CA -1.796 55.802 58.000 -0.669 0.000 0.954 92 F CB 1.317 40.110 39.000 -0.344 0.000 1.337 92 F HN 0.287 nan 8.300 nan 0.000 0.474 93 I N 2.125 122.569 120.570 -0.210 0.000 2.466 93 I HA 0.781 4.951 4.170 0.000 0.000 0.289 93 I C -0.569 175.654 176.117 0.178 0.000 1.026 93 I CA -0.867 60.329 61.300 -0.173 0.000 1.078 93 I CB 1.558 39.522 38.000 -0.060 0.000 1.249 93 I HN 1.037 nan 8.210 nan 0.000 0.429 94 A N 7.113 130.017 122.820 0.140 0.000 2.583 94 A HA 0.927 5.247 4.320 0.000 0.000 0.289 94 A C -2.972 174.652 177.584 0.066 0.000 1.151 94 A CA -1.676 50.498 52.037 0.229 0.000 0.695 94 A CB 1.676 20.878 19.000 0.337 0.000 1.290 94 A HN 0.366 nan 8.150 nan 0.000 0.419 95 P HA 0.283 nan 4.420 nan 0.000 0.272 95 P C -2.486 174.760 177.300 -0.089 0.000 1.230 95 P CA -0.783 62.306 63.100 -0.019 0.000 0.788 95 P CB 0.005 31.696 31.700 -0.015 0.000 0.949 96 P HA 0.033 nan 4.420 nan 0.000 0.274 96 P C -0.509 176.724 177.300 -0.111 0.000 1.246 96 P CA -0.118 62.928 63.100 -0.091 0.000 0.795 96 P CB 0.185 31.842 31.700 -0.072 0.000 1.006 97 N N -2.498 116.138 118.700 -0.107 0.000 2.740 97 N HA -0.129 4.612 4.740 0.000 0.000 0.248 97 N C 0.082 175.507 175.510 -0.141 0.000 1.062 97 N CA 0.439 53.427 53.050 -0.104 0.000 0.704 97 N CB -1.613 36.825 38.487 -0.081 0.000 0.968 97 N HN 0.674 nan 8.380 nan 0.000 0.547 98 T N -4.104 110.325 114.554 -0.208 0.000 2.897 98 T HA 0.685 5.035 4.350 0.000 0.000 0.278 98 T C 0.198 174.790 174.700 -0.179 0.000 0.981 98 T CA -0.112 61.792 62.100 -0.328 0.000 0.973 98 T CB 1.816 70.192 68.868 -0.820 0.000 1.092 98 T HN 0.326 nan 8.240 nan 0.000 0.543 99 Q N 0.011 119.744 119.800 -0.111 0.000 2.399 99 Q HA 0.617 4.958 4.340 0.000 0.000 0.276 99 Q C 0.122 176.135 176.000 0.022 0.000 1.098 99 Q CA -1.071 54.715 55.803 -0.028 0.000 0.827 99 Q CB 0.480 29.210 28.738 -0.014 0.000 1.386 99 Q HN 0.918 nan 8.270 nan 0.000 0.443 100 T N 1.796 116.347 114.554 -0.004 0.000 2.905 100 T HA 0.410 4.760 4.350 0.000 0.000 0.299 100 T C 0.954 175.644 174.700 -0.017 0.000 1.024 100 T CA 0.595 62.685 62.100 -0.016 0.000 1.151 100 T CB 0.216 69.068 68.868 -0.026 0.000 0.987 100 T HN 0.915 nan 8.240 nan 0.000 0.535 101 G N 2.023 110.798 108.800 -0.042 0.000 2.531 101 G HA2 0.414 4.374 3.960 0.000 0.000 0.253 101 G HA3 0.414 4.374 3.960 0.000 0.000 0.253 101 G C -0.116 174.734 174.900 -0.082 0.000 1.439 101 G CA -0.589 44.452 45.100 -0.098 0.000 1.056 101 G HN 0.688 nan 8.290 nan 0.000 0.555 102 E N -1.130 119.009 120.200 -0.102 0.000 2.404 102 E HA 0.421 4.771 4.350 0.000 0.000 0.261 102 E C 1.018 177.651 176.600 0.054 0.000 1.074 102 E CA 0.680 57.059 56.400 -0.036 0.000 0.917 102 E CB 0.656 30.303 29.700 -0.087 0.000 0.965 102 E HN 0.497 nan 8.360 nan 0.000 0.433 103 G N 1.725 110.551 108.800 0.043 0.000 2.624 103 G HA2 0.458 4.418 3.960 0.000 0.000 0.217 103 G HA3 0.458 4.418 3.960 0.000 0.000 0.217 103 G C 0.613 175.526 174.900 0.021 0.000 1.506 103 G CA -0.104 45.008 45.100 0.020 0.000 1.072 103 G HN 0.937 nan 8.290 nan 0.000 0.568 104 G N -0.747 108.017 108.800 -0.061 0.000 2.614 104 G HA2 0.024 3.984 3.960 0.000 0.000 0.303 104 G HA3 0.024 3.984 3.960 0.000 0.000 0.303 104 G C 1.422 176.148 174.900 -0.290 0.000 1.270 104 G CA 0.970 45.975 45.100 -0.157 0.000 0.988 104 G HN 1.768 nan 8.290 nan 0.000 0.551 105 G N -1.387 107.172 108.800 -0.401 0.000 2.708 105 G HA2 0.181 4.141 3.960 0.000 0.000 0.210 105 G HA3 0.181 4.141 3.960 0.000 0.000 0.210 105 G C 1.107 175.456 174.900 -0.919 0.000 1.141 105 G CA 1.538 46.290 45.100 -0.580 0.000 0.788 105 G HN 0.577 nan 8.290 nan 0.000 0.531 106 Y N -1.257 118.805 120.300 -0.396 0.000 2.457 106 Y HA 0.302 4.852 4.550 0.000 0.000 0.263 106 Y C 1.123 176.890 175.900 -0.222 0.000 1.164 106 Y CA -1.548 56.374 58.100 -0.298 0.000 1.274 106 Y CB -0.121 38.302 38.460 -0.062 0.000 1.097 106 Y HN 0.161 nan 8.280 nan 0.000 0.523 107 F N -0.895 119.086 119.950 0.052 0.000 2.993 107 F HA -0.335 4.193 4.527 0.000 0.000 0.323 107 F C 1.732 177.473 175.800 -0.099 0.000 0.708 107 F CA 1.113 59.085 58.000 -0.048 0.000 1.007 107 F CB -1.783 37.173 39.000 -0.073 0.000 1.432 107 F HN 0.156 nan 8.300 nan 0.000 0.336 108 G N 0.119 108.956 108.800 0.062 0.000 2.157 108 G HA2 -0.298 3.662 3.960 0.000 0.000 0.239 108 G HA3 -0.298 3.662 3.960 0.000 0.000 0.239 108 G C 0.714 175.522 174.900 -0.153 0.000 0.982 108 G CA 0.394 45.472 45.100 -0.035 0.000 0.650 108 G HN 1.049 nan 8.290 nan 0.000 0.527 109 I N -3.819 116.617 120.570 -0.223 0.000 4.187 109 I HA 0.555 4.725 4.170 0.000 0.000 0.326 109 I C 0.725 176.562 176.117 -0.467 0.000 1.302 109 I CA -0.535 60.465 61.300 -0.500 0.000 1.196 109 I CB 0.413 37.831 38.000 -0.971 0.000 1.095 109 I HN 0.051 nan 8.210 nan 0.000 0.411 110 Y N 3.227 123.304 120.300 -0.371 0.000 2.330 110 Y HA 0.448 4.998 4.550 0.000 0.000 0.336 110 Y C -0.503 175.162 175.900 -0.391 0.000 1.036 110 Y CA -1.055 56.843 58.100 -0.337 0.000 1.125 110 Y CB 0.958 39.340 38.460 -0.131 0.000 1.194 110 Y HN 0.094 nan 8.280 nan 0.000 0.469 111 N N 7.915 126.026 118.700 -0.982 0.000 2.626 111 N HA 0.270 5.010 4.740 0.000 0.000 0.249 111 N C -2.402 172.558 175.510 -0.916 0.000 1.021 111 N CA -2.058 50.556 53.050 -0.726 0.000 0.886 111 N CB 1.667 39.883 38.487 -0.451 0.000 1.149 111 N HN 0.387 nan 8.380 nan 0.000 0.517 112 P HA -0.161 nan 4.420 nan 0.000 0.215 112 P C 1.844 178.950 177.300 -0.324 0.000 1.153 112 P CA 1.135 63.922 63.100 -0.522 0.000 0.853 112 P CB 0.213 31.758 31.700 -0.259 0.000 0.788 113 L N -0.942 120.124 121.223 -0.262 0.000 1.989 113 L HA -0.072 4.268 4.340 0.000 0.000 0.211 113 L C 1.505 178.279 176.870 -0.160 0.000 1.071 113 L CA 2.629 57.367 54.840 -0.168 0.000 0.749 113 L CB -1.997 39.983 42.059 -0.133 0.000 0.890 113 L HN 0.230 nan 8.230 nan 0.000 0.431 114 S N -1.097 114.487 115.700 -0.195 0.000 2.293 114 S HA 0.552 5.022 4.470 0.000 0.000 0.154 114 S C -2.983 171.500 174.600 -0.194 0.000 1.602 114 S CA -1.235 56.881 58.200 -0.140 0.000 1.260 114 S CB 0.322 63.483 63.200 -0.065 0.000 1.270 114 S HN 0.396 nan 8.310 nan 0.000 0.416 115 P HA 0.230 nan 4.420 nan 0.000 0.267 115 P C -0.802 176.410 177.300 -0.147 0.000 1.205 115 P CA -0.024 62.845 63.100 -0.385 0.000 0.765 115 P CB -0.085 31.426 31.700 -0.315 0.000 0.828 116 Y N 2.642 122.932 120.300 -0.016 0.000 2.509 116 Y HA 0.748 5.298 4.550 0.000 0.000 0.341 116 Y C -2.533 173.450 175.900 0.139 0.000 1.038 116 Y CA -3.835 54.293 58.100 0.047 0.000 1.089 116 Y CB -0.156 38.330 38.460 0.043 0.000 1.241 116 Y HN 0.245 nan 8.280 nan 0.000 0.468 117 P HA 0.310 nan 4.420 nan 0.000 0.272 117 P C -1.140 176.403 177.300 0.406 0.000 1.223 117 P CA 0.185 63.404 63.100 0.198 0.000 0.784 117 P CB 0.895 32.670 31.700 0.124 0.000 0.923 118 F N -1.309 118.748 119.950 0.178 0.000 2.725 118 F HA 0.554 5.082 4.527 0.000 0.000 0.309 118 F C -2.148 173.739 175.800 0.145 0.000 1.132 118 F CA -1.305 56.812 58.000 0.195 0.000 0.957 118 F CB 0.528 39.675 39.000 0.244 0.000 1.286 118 F HN 0.058 nan 8.300 nan 0.000 0.440 119 V N 2.161 122.342 119.914 0.445 0.000 2.540 119 V HA 0.966 5.086 4.120 0.000 0.000 0.302 119 V C -0.297 176.065 176.094 0.445 0.000 1.035 119 V CA -0.132 62.368 62.300 0.333 0.000 0.873 119 V CB 1.116 33.065 31.823 0.210 0.000 0.992 119 V HN 1.348 nan 8.190 nan 0.000 0.428 120 A N 3.919 127.003 122.820 0.439 0.000 2.587 120 A HA 0.903 5.224 4.320 0.000 0.000 0.293 120 A C -1.500 176.264 177.584 0.300 0.000 1.087 120 A CA -0.577 51.673 52.037 0.356 0.000 0.692 120 A CB 2.192 21.373 19.000 0.302 0.000 1.291 120 A HN 0.609 nan 8.150 nan 0.000 0.407 121 V N 2.193 122.292 119.914 0.309 0.000 2.378 121 V HA 0.429 4.549 4.120 0.000 0.000 0.288 121 V C -0.128 175.973 176.094 0.011 0.000 1.016 121 V CA -0.334 62.075 62.300 0.183 0.000 0.840 121 V CB 1.166 33.175 31.823 0.309 0.000 0.994 121 V HN 1.006 nan 8.190 nan 0.000 0.431 122 E N 4.155 124.247 120.200 -0.179 0.000 2.212 122 E HA 0.671 5.021 4.350 0.000 0.000 0.270 122 E C -1.573 174.705 176.600 -0.536 0.000 0.956 122 E CA -0.741 55.471 56.400 -0.314 0.000 0.825 122 E CB 1.859 31.388 29.700 -0.286 0.000 1.167 122 E HN 0.413 nan 8.360 nan 0.000 0.400 123 F N 1.366 121.275 119.950 -0.068 0.000 2.564 123 F HA 0.215 4.742 4.527 0.000 0.000 0.368 123 F C -0.343 175.495 175.800 0.063 0.000 1.127 123 F CA -0.930 57.136 58.000 0.109 0.000 1.170 123 F CB 1.215 40.215 39.000 0.000 0.000 1.397 123 F HN 0.437 nan 8.300 nan 0.000 0.493 124 D N 1.398 121.848 120.400 0.084 0.000 2.277 124 D HA 0.167 4.807 4.640 0.000 0.000 0.249 124 D C 0.977 177.252 176.300 -0.041 0.000 1.134 124 D CA 0.197 54.221 54.000 0.041 0.000 0.863 124 D CB 1.595 42.304 40.800 -0.150 0.000 1.143 124 D HN 0.560 nan 8.370 nan 0.000 0.458 125 T N 0.687 115.324 114.554 0.140 0.000 3.010 125 T HA 0.194 4.544 4.350 0.000 0.000 0.257 125 T C 0.356 175.141 174.700 0.141 0.000 1.020 125 T CA -0.450 61.713 62.100 0.105 0.000 0.938 125 T CB -0.066 68.921 68.868 0.197 0.000 1.049 125 T HN 0.234 nan 8.240 nan 0.000 0.522 126 F N 2.118 122.072 119.950 0.006 0.000 2.507 126 F HA 0.615 5.142 4.527 0.000 0.000 0.325 126 F C -0.110 175.626 175.800 -0.106 0.000 1.116 126 F CA -1.618 56.350 58.000 -0.053 0.000 0.930 126 F CB 1.733 40.693 39.000 -0.067 0.000 1.146 126 F HN -0.158 nan 8.300 nan 0.000 0.447 127 R N 5.199 125.150 120.500 -0.915 0.000 2.248 127 R HA 0.282 4.622 4.340 0.000 0.000 0.337 127 R C -0.788 175.031 176.300 -0.802 0.000 1.106 127 R CA -0.199 55.513 56.100 -0.648 0.000 0.959 127 R CB -0.252 29.759 30.300 -0.481 0.000 1.075 127 R HN 0.785 nan 8.270 nan 0.000 0.480 128 N N 0.177 118.537 118.700 -0.565 0.000 2.379 128 N HA 0.017 4.757 4.740 0.000 0.000 0.260 128 N C 1.290 176.320 175.510 -0.799 0.000 1.254 128 N CA 0.096 52.678 53.050 -0.779 0.000 0.958 128 N CB 0.818 38.397 38.487 -1.514 0.000 1.208 128 N HN 0.514 nan 8.380 nan 0.000 0.532 129 T N -2.584 111.526 114.554 -0.740 0.000 2.803 129 T HA -0.187 4.163 4.350 0.000 0.000 0.269 129 T C 1.256 175.820 174.700 -0.226 0.000 1.052 129 T CA 1.366 63.249 62.100 -0.362 0.000 1.136 129 T CB -0.502 68.264 68.868 -0.170 0.000 0.864 129 T HN 0.793 nan 8.240 nan 0.000 0.467 130 W N 1.303 122.579 121.300 -0.041 0.000 3.256 130 W HA 0.517 5.177 4.660 0.000 0.000 0.269 130 W C -0.591 175.908 176.519 -0.033 0.000 1.310 130 W CA -1.238 56.085 57.345 -0.037 0.000 1.673 130 W CB -0.254 29.181 29.460 -0.041 0.000 1.115 130 W HN -0.066 nan 8.180 nan 0.000 0.686 131 D N 2.251 122.570 120.400 -0.136 0.000 2.277 131 D HA 0.302 4.942 4.640 0.000 0.000 0.250 131 D C -1.948 174.311 176.300 -0.069 0.000 1.032 131 D CA -1.576 52.420 54.000 -0.007 0.000 0.947 131 D CB 1.673 42.495 40.800 0.037 0.000 1.159 131 D HN -0.149 nan 8.370 nan 0.000 0.460 132 P HA 0.133 nan 4.420 nan 0.000 0.301 132 P C -0.418 176.846 177.300 -0.060 0.000 1.309 132 P CA -0.622 62.400 63.100 -0.130 0.000 0.782 132 P CB 0.887 32.463 31.700 -0.207 0.000 1.282 133 Q N 0.161 119.943 119.800 -0.031 0.000 2.354 133 Q HA 0.066 4.406 4.340 0.000 0.000 0.310 133 Q C -0.509 175.575 176.000 0.140 0.000 1.104 133 Q CA 0.289 56.097 55.803 0.009 0.000 0.968 133 Q CB -0.110 28.625 28.738 -0.006 0.000 1.251 133 Q HN 0.299 nan 8.270 nan 0.000 0.411 134 I N 0.678 121.279 120.570 0.050 0.000 2.797 134 I HA 0.644 4.814 4.170 0.000 0.000 0.307 134 I C -2.587 173.443 176.117 -0.145 0.000 1.033 134 I CA -2.950 58.342 61.300 -0.013 0.000 1.071 134 I CB 0.955 38.892 38.000 -0.104 0.000 1.255 134 I HN 0.485 nan 8.210 nan 0.000 0.445 135 P HA 0.389 nan 4.420 nan 0.000 0.276 135 P C -1.322 175.690 177.300 -0.479 0.000 1.252 135 P CA -0.026 62.752 63.100 -0.536 0.000 0.802 135 P CB 0.444 31.558 31.700 -0.976 0.000 1.035 136 H N -1.037 117.934 119.070 -0.164 0.000 3.046 136 H HA 0.513 5.069 4.556 0.000 0.000 0.361 136 H C -1.130 174.418 175.328 0.366 0.000 1.235 136 H CA -0.952 55.166 56.048 0.118 0.000 1.146 136 H CB 0.646 30.455 29.762 0.077 0.000 1.859 136 H HN 0.162 nan 8.280 nan 0.000 0.548 137 I N 1.158 122.024 120.570 0.494 0.000 2.440 137 I HA 0.512 4.682 4.170 0.000 0.000 0.294 137 I C 0.608 176.829 176.117 0.172 0.000 0.995 137 I CA -0.274 61.103 61.300 0.129 0.000 1.306 137 I CB 1.748 39.762 38.000 0.023 0.000 1.407 137 I HN 0.777 nan 8.210 nan 0.000 0.501 138 G N 5.705 114.538 108.800 0.056 0.000 2.696 138 G HA2 0.690 4.650 3.960 0.000 0.000 0.295 138 G HA3 0.690 4.650 3.960 0.000 0.000 0.295 138 G C -1.261 173.686 174.900 0.077 0.000 1.398 138 G CA -0.506 44.672 45.100 0.129 0.000 0.920 138 G HN 0.442 nan 8.290 nan 0.000 0.492 139 I N 1.821 122.452 120.570 0.103 0.000 2.330 139 I HA 0.271 4.441 4.170 0.000 0.000 0.289 139 I C -0.986 175.209 176.117 0.129 0.000 1.001 139 I CA -0.728 60.644 61.300 0.120 0.000 1.193 139 I CB 1.737 39.806 38.000 0.115 0.000 1.345 139 I HN 0.244 nan 8.210 nan 0.000 0.461 140 D N 6.599 127.103 120.400 0.173 0.000 2.278 140 D HA 0.421 5.061 4.640 0.000 0.000 0.245 140 D C -0.612 175.750 176.300 0.104 0.000 1.052 140 D CA -0.229 53.877 54.000 0.176 0.000 0.834 140 D CB 2.846 43.852 40.800 0.343 0.000 1.194 140 D HN 0.031 nan 8.370 nan 0.000 0.481 141 V N 3.600 123.481 119.914 -0.055 0.000 2.380 141 V HA 0.187 4.307 4.120 0.000 0.000 0.286 141 V C 0.151 176.000 176.094 -0.408 0.000 1.015 141 V CA -0.811 61.381 62.300 -0.181 0.000 0.834 141 V CB 0.925 32.697 31.823 -0.084 0.000 1.009 141 V HN 0.531 nan 8.190 nan 0.000 0.428 142 N N 1.896 120.050 118.700 -0.909 0.000 2.815 142 N HA -0.180 4.560 4.740 0.000 0.000 0.247 142 N C 0.171 175.281 175.510 -0.667 0.000 1.030 142 N CA 1.671 54.155 53.050 -0.944 0.000 0.881 142 N CB -0.894 37.368 38.487 -0.375 0.000 1.134 142 N HN 1.100 nan 8.380 nan 0.000 0.582 143 S N -2.769 112.604 115.700 -0.545 0.000 2.595 143 S HA 0.503 4.973 4.470 0.000 0.000 0.270 143 S C 0.419 175.012 174.600 -0.012 0.000 1.145 143 S CA -0.293 57.778 58.200 -0.215 0.000 0.825 143 S CB 1.490 64.525 63.200 -0.274 0.000 1.107 143 S HN 0.416 nan 8.310 nan 0.000 0.461 144 V N -0.475 119.353 119.914 -0.143 0.000 3.646 144 V HA 0.501 4.621 4.120 0.000 0.000 0.277 144 V C 0.365 176.361 176.094 -0.163 0.000 1.274 144 V CA 0.134 62.411 62.300 -0.038 0.000 1.164 144 V CB -1.122 30.637 31.823 -0.106 0.000 0.926 144 V HN 0.660 nan 8.190 nan 0.000 0.442 145 I N 2.223 122.647 120.570 -0.243 0.000 2.256 145 I HA 0.240 4.410 4.170 0.000 0.000 0.294 145 I C 0.590 176.699 176.117 -0.013 0.000 1.127 145 I CA -0.017 61.200 61.300 -0.137 0.000 1.247 145 I CB 0.389 38.285 38.000 -0.172 0.000 1.460 145 I HN 0.130 nan 8.210 nan 0.000 0.511 146 S N 3.067 118.809 115.700 0.071 0.000 2.573 146 S HA -0.073 4.397 4.470 0.000 0.000 0.297 146 S C 1.666 176.292 174.600 0.042 0.000 1.280 146 S CA 0.241 58.488 58.200 0.079 0.000 1.061 146 S CB 0.727 63.996 63.200 0.114 0.000 0.812 146 S HN 0.806 nan 8.310 nan 0.000 0.500 147 T N -0.040 114.538 114.554 0.041 0.000 2.942 147 T HA 0.110 4.460 4.350 0.000 0.000 0.265 147 T C 0.425 175.146 174.700 0.036 0.000 1.062 147 T CA 0.687 62.804 62.100 0.029 0.000 1.139 147 T CB -0.008 68.878 68.868 0.031 0.000 0.883 147 T HN 0.364 nan 8.240 nan 0.000 0.468 148 K N -0.193 120.237 120.400 0.050 0.000 2.502 148 K HA 0.723 5.043 4.320 0.000 0.000 0.257 148 K C -1.316 175.318 176.600 0.057 0.000 0.938 148 K CA -0.434 55.883 56.287 0.050 0.000 0.819 148 K CB 2.656 35.193 32.500 0.061 0.000 1.333 148 K HN 0.058 nan 8.250 nan 0.000 0.434 149 T N 0.684 115.265 114.554 0.045 0.000 2.894 149 T HA 0.678 5.028 4.350 0.000 0.000 0.309 149 T C -1.957 172.790 174.700 0.079 0.000 1.208 149 T CA -0.591 61.536 62.100 0.045 0.000 1.016 149 T CB 1.493 70.313 68.868 -0.080 0.000 1.192 149 T HN 0.299 nan 8.240 nan 0.000 0.491 150 V N 4.931 124.933 119.914 0.147 0.000 2.851 150 V HA 0.778 4.898 4.120 0.000 0.000 0.307 150 V C -2.757 173.496 176.094 0.265 0.000 1.129 150 V CA -2.247 60.166 62.300 0.188 0.000 0.932 150 V CB 2.756 34.707 31.823 0.215 0.000 1.024 150 V HN 0.697 nan 8.190 nan 0.000 0.426 151 P HA 0.510 nan 4.420 nan 0.000 0.279 151 P C -1.455 175.973 177.300 0.213 0.000 1.252 151 P CA -0.178 63.036 63.100 0.190 0.000 0.811 151 P CB 1.304 33.075 31.700 0.118 0.000 1.035 152 F N -2.280 117.619 119.950 -0.085 0.000 2.645 152 F HA 0.634 5.161 4.527 0.000 0.000 0.310 152 F C -1.249 174.442 175.800 -0.181 0.000 1.102 152 F CA -0.927 56.784 58.000 -0.482 0.000 0.952 152 F CB 0.882 39.311 39.000 -0.952 0.000 1.326 152 F HN 0.029 nan 8.300 nan 0.000 0.456 153 T N 3.842 118.429 114.554 0.054 0.000 2.758 153 T HA 0.472 4.822 4.350 0.000 0.000 0.285 153 T C -0.631 174.047 174.700 -0.036 0.000 0.981 153 T CA -0.371 61.728 62.100 -0.003 0.000 0.965 153 T CB 1.089 69.999 68.868 0.070 0.000 0.927 153 T HN 0.751 nan 8.240 nan 0.000 0.448 154 L N 3.318 124.498 121.223 -0.073 0.000 2.426 154 L HA 0.315 4.655 4.340 0.000 0.000 0.271 154 L C 0.180 176.844 176.870 -0.343 0.000 1.169 154 L CA -0.060 54.715 54.840 -0.108 0.000 0.836 154 L CB 0.529 42.651 42.059 0.106 0.000 1.112 154 L HN 0.514 nan 8.230 nan 0.000 0.465 155 D N 3.623 123.667 120.400 -0.594 0.000 2.456 155 D HA 0.067 4.707 4.640 0.000 0.000 0.219 155 D C -0.258 175.987 176.300 -0.092 0.000 1.126 155 D CA -0.240 53.564 54.000 -0.327 0.000 0.890 155 D CB -0.075 40.536 40.800 -0.315 0.000 1.025 155 D HN 0.430 nan 8.370 nan 0.000 0.511 156 N N 2.975 121.641 118.700 -0.057 0.000 2.386 156 N HA 0.051 4.791 4.740 0.000 0.000 0.273 156 N C 1.304 176.812 175.510 -0.003 0.000 1.331 156 N CA 1.507 54.549 53.050 -0.013 0.000 0.891 156 N CB 0.315 38.787 38.487 -0.025 0.000 1.139 156 N HN 0.754 nan 8.380 nan 0.000 0.487 157 G N 1.821 110.634 108.800 0.021 0.000 2.184 157 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 157 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 157 G C 0.587 175.503 174.900 0.028 0.000 0.975 157 G CA 0.447 45.556 45.100 0.016 0.000 0.642 157 G HN 0.873 nan 8.290 nan 0.000 0.536 158 G N -0.870 107.954 108.800 0.041 0.000 2.588 158 G HA2 0.613 4.573 3.960 0.000 0.000 0.281 158 G HA3 0.613 4.573 3.960 0.000 0.000 0.281 158 G C 0.116 175.046 174.900 0.050 0.000 1.236 158 G CA -0.716 44.414 45.100 0.050 0.000 0.969 158 G HN 0.566 nan 8.290 nan 0.000 0.504 159 I N 0.543 121.129 120.570 0.026 0.000 2.385 159 I HA 0.497 4.667 4.170 0.000 0.000 0.294 159 I C 0.438 176.461 176.117 -0.158 0.000 0.988 159 I CA -0.506 60.752 61.300 -0.071 0.000 1.265 159 I CB 1.766 39.731 38.000 -0.058 0.000 1.388 159 I HN 0.485 nan 8.210 nan 0.000 0.480 160 A N 6.037 128.556 122.820 -0.501 0.000 2.355 160 A HA 0.654 4.974 4.320 0.000 0.000 0.317 160 A C -0.978 176.138 177.584 -0.780 0.000 1.094 160 A CA -0.773 50.719 52.037 -0.908 0.000 0.764 160 A CB 0.949 18.938 19.000 -1.686 0.000 1.230 160 A HN 0.682 nan 8.150 nan 0.000 0.448 161 N N 0.870 119.197 118.700 -0.622 0.000 2.400 161 N HA 0.566 5.306 4.740 0.000 0.000 0.288 161 N C -1.081 174.137 175.510 -0.487 0.000 1.024 161 N CA -0.226 52.558 53.050 -0.444 0.000 0.894 161 N CB 1.988 40.311 38.487 -0.273 0.000 1.173 161 N HN 0.321 nan 8.380 nan 0.000 0.487 162 V N 1.622 121.208 119.914 -0.545 0.000 2.680 162 V HA 0.528 4.648 4.120 0.000 0.000 0.309 162 V C -0.260 175.579 176.094 -0.426 0.000 1.052 162 V CA -0.781 61.193 62.300 -0.544 0.000 0.908 162 V CB 2.331 33.618 31.823 -0.892 0.000 1.001 162 V HN 0.302 nan 8.190 nan 0.000 0.431 163 V N 5.608 125.376 119.914 -0.244 0.000 2.483 163 V HA 0.547 4.667 4.120 0.000 0.000 0.297 163 V C -0.511 175.509 176.094 -0.123 0.000 1.027 163 V CA -0.316 61.885 62.300 -0.166 0.000 0.855 163 V CB 1.739 33.486 31.823 -0.128 0.000 0.995 163 V HN 0.678 nan 8.190 nan 0.000 0.424 164 I N 4.489 124.997 120.570 -0.103 0.000 2.433 164 I HA 0.579 4.749 4.170 0.000 0.000 0.292 164 I C -0.341 175.681 176.117 -0.157 0.000 1.001 164 I CA -0.600 60.658 61.300 -0.071 0.000 1.119 164 I CB 2.074 40.083 38.000 0.015 0.000 1.289 164 I HN 0.511 nan 8.210 nan 0.000 0.438 165 K N 5.187 125.385 120.400 -0.337 0.000 2.427 165 K HA 0.465 4.786 4.320 0.000 0.000 0.252 165 K C -1.939 174.365 176.600 -0.494 0.000 0.931 165 K CA -0.698 55.282 56.287 -0.513 0.000 0.793 165 K CB 2.296 34.337 32.500 -0.766 0.000 1.211 165 K HN 0.450 nan 8.250 nan 0.000 0.426 166 Y N 2.664 122.532 120.300 -0.720 0.000 2.338 166 Y HA 0.311 4.861 4.550 0.000 0.000 0.333 166 Y C -1.419 174.291 175.900 -0.316 0.000 0.968 166 Y CA -1.042 56.712 58.100 -0.578 0.000 1.123 166 Y CB 1.476 39.287 38.460 -1.082 0.000 1.165 166 Y HN 0.545 nan 8.280 nan 0.000 0.452 167 D N 4.775 124.707 120.400 -0.780 0.000 2.427 167 D HA 0.366 5.006 4.640 0.000 0.000 0.226 167 D C 0.597 176.466 176.300 -0.718 0.000 1.076 167 D CA 0.235 53.920 54.000 -0.525 0.000 0.849 167 D CB 1.868 42.523 40.800 -0.242 0.000 1.052 167 D HN 0.811 nan 8.370 nan 0.000 0.515 168 A N 3.003 125.554 122.820 -0.447 0.000 1.978 168 A HA -0.178 4.142 4.320 0.000 0.000 0.220 168 A C 2.089 179.593 177.584 -0.133 0.000 1.170 168 A CA 1.977 53.891 52.037 -0.205 0.000 0.636 168 A CB -0.407 18.624 19.000 0.053 0.000 0.810 168 A HN 0.613 nan 8.150 nan 0.000 0.448 169 S N -0.517 115.106 115.700 -0.128 0.000 2.402 169 S HA -0.130 4.340 4.470 0.000 0.000 0.229 169 S C 1.678 176.223 174.600 -0.091 0.000 1.021 169 S CA 1.864 60.016 58.200 -0.080 0.000 0.974 169 S CB -0.887 62.274 63.200 -0.065 0.000 0.800 169 S HN 0.788 nan 8.310 nan 0.000 0.484 170 T N -2.195 112.274 114.554 -0.142 0.000 2.985 170 T HA 0.384 4.734 4.350 0.000 0.000 0.254 170 T C 0.469 175.098 174.700 -0.117 0.000 1.021 170 T CA -0.050 61.979 62.100 -0.119 0.000 0.957 170 T CB -0.417 68.373 68.868 -0.129 0.000 1.047 170 T HN 0.409 nan 8.240 nan 0.000 0.511 171 K N 0.690 120.975 120.400 -0.193 0.000 3.160 171 K HA -0.118 4.202 4.320 0.000 0.000 0.280 171 K C -0.548 176.038 176.600 -0.024 0.000 1.154 171 K CA 0.414 56.649 56.287 -0.088 0.000 0.822 171 K CB -2.006 30.534 32.500 0.067 0.000 1.239 171 K HN 0.563 nan 8.250 nan 0.000 0.489 172 I N 1.549 122.017 120.570 -0.170 0.000 2.342 172 I HA 0.169 4.339 4.170 0.000 0.000 0.291 172 I C -0.015 176.171 176.117 0.114 0.000 1.010 172 I CA -0.928 60.355 61.300 -0.028 0.000 1.308 172 I CB 0.883 38.812 38.000 -0.119 0.000 1.400 172 I HN -0.009 nan 8.210 nan 0.000 0.488 173 L N 8.584 129.973 121.223 0.277 0.000 2.294 173 L HA 0.408 4.748 4.340 0.000 0.000 0.283 173 L C -0.669 176.381 176.870 0.299 0.000 1.015 173 L CA -0.013 55.035 54.840 0.348 0.000 0.831 173 L CB 0.400 42.665 42.059 0.344 0.000 1.217 173 L HN 0.573 nan 8.230 nan 0.000 0.420 174 H N 3.236 122.329 119.070 0.040 0.000 2.489 174 H HA 0.742 5.298 4.556 0.000 0.000 0.343 174 H C -0.762 174.589 175.328 0.040 0.000 1.086 174 H CA -1.313 54.753 56.048 0.031 0.000 1.198 174 H CB 1.759 31.520 29.762 -0.002 0.000 1.490 174 H HN 0.447 nan 8.280 nan 0.000 0.504 175 V N 2.705 122.696 119.914 0.129 0.000 2.680 175 V HA 0.681 4.801 4.120 0.000 0.000 0.309 175 V C -1.168 174.976 176.094 0.083 0.000 1.052 175 V CA -0.648 61.698 62.300 0.078 0.000 0.908 175 V CB 1.657 33.549 31.823 0.116 0.000 1.001 175 V HN 0.674 nan 8.190 nan 0.000 0.431 176 V N 6.510 126.447 119.914 0.037 0.000 2.540 176 V HA 0.615 4.735 4.120 0.000 0.000 0.302 176 V C -0.628 175.462 176.094 -0.007 0.000 1.035 176 V CA -0.554 61.764 62.300 0.030 0.000 0.873 176 V CB 1.517 33.336 31.823 -0.008 0.000 0.992 176 V HN 0.986 nan 8.190 nan 0.000 0.428 177 L N 6.324 127.559 121.223 0.020 0.000 2.349 177 L HA 0.847 5.187 4.340 0.000 0.000 0.278 177 L C -0.925 175.867 176.870 -0.129 0.000 0.996 177 L CA -0.071 54.706 54.840 -0.105 0.000 0.825 177 L CB 1.826 43.851 42.059 -0.057 0.000 1.243 177 L HN 0.430 nan 8.230 nan 0.000 0.412 178 V N 5.412 125.127 119.914 -0.331 0.000 2.656 178 V HA 0.500 4.620 4.120 0.000 0.000 0.307 178 V C -0.937 174.897 176.094 -0.432 0.000 1.051 178 V CA -0.295 61.862 62.300 -0.238 0.000 0.893 178 V CB 1.852 33.587 31.823 -0.146 0.000 0.999 178 V HN 0.559 nan 8.190 nan 0.000 0.426 179 F N 5.975 125.919 119.950 -0.009 0.000 2.359 179 F HA 0.408 4.935 4.527 0.000 0.000 0.370 179 F C -1.160 174.625 175.800 -0.025 0.000 1.077 179 F CA -2.128 55.852 58.000 -0.032 0.000 1.136 179 F CB 1.568 40.592 39.000 0.040 0.000 1.387 179 F HN 0.371 nan 8.300 nan 0.000 0.468 180 P HA -0.203 nan 4.420 nan 0.000 0.216 180 P C 1.421 178.755 177.300 0.057 0.000 1.150 180 P CA 1.475 64.598 63.100 0.038 0.000 0.843 180 P CB 0.343 32.039 31.700 -0.006 0.000 0.787 181 S N -0.202 115.542 115.700 0.074 0.000 2.399 181 S HA -0.030 4.440 4.470 0.000 0.000 0.231 181 S C 1.949 176.582 174.600 0.055 0.000 1.022 181 S CA 0.994 59.226 58.200 0.054 0.000 0.983 181 S CB -0.667 62.561 63.200 0.046 0.000 0.803 181 S HN 0.188 nan 8.310 nan 0.000 0.480 182 L N -0.118 121.158 121.223 0.088 0.000 2.513 182 L HA 0.276 4.616 4.340 0.000 0.000 0.222 182 L C 1.775 178.689 176.870 0.073 0.000 1.096 182 L CA 0.433 55.316 54.840 0.072 0.000 0.857 182 L CB -0.504 41.598 42.059 0.072 0.000 1.026 182 L HN 0.461 nan 8.230 nan 0.000 0.469 183 G N 1.250 110.101 108.800 0.084 0.000 2.155 183 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 183 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 183 G C 0.431 175.360 174.900 0.048 0.000 0.983 183 G CA 0.551 45.682 45.100 0.052 0.000 0.676 183 G HN 0.418 nan 8.290 nan 0.000 0.528 184 T N -0.921 113.699 114.554 0.111 0.000 2.897 184 T HA 0.696 5.046 4.350 0.000 0.000 0.294 184 T C 0.172 174.873 174.700 0.001 0.000 1.004 184 T CA -0.472 61.659 62.100 0.051 0.000 1.106 184 T CB 2.229 71.215 68.868 0.197 0.000 0.949 184 T HN 0.551 nan 8.240 nan 0.000 0.520 185 I N 2.369 122.788 120.570 -0.252 0.000 2.499 185 I HA 0.413 4.583 4.170 0.000 0.000 0.288 185 I C -1.244 174.640 176.117 -0.389 0.000 1.048 185 I CA -1.122 60.066 61.300 -0.188 0.000 1.062 185 I CB 1.643 39.581 38.000 -0.103 0.000 1.238 185 I HN 0.663 nan 8.210 nan 0.000 0.426 186 Y N 3.117 123.466 120.300 0.082 0.000 2.446 186 Y HA 0.658 5.208 4.550 0.000 0.000 0.345 186 Y C 0.253 176.199 175.900 0.076 0.000 0.984 186 Y CA -0.787 57.380 58.100 0.111 0.000 1.058 186 Y CB 2.436 41.000 38.460 0.173 0.000 1.220 186 Y HN 0.392 nan 8.280 nan 0.000 0.455 187 T N 4.142 118.832 114.554 0.226 0.000 2.916 187 T HA 0.753 5.103 4.350 0.000 0.000 0.305 187 T C -1.761 173.029 174.700 0.150 0.000 1.119 187 T CA -0.512 61.681 62.100 0.155 0.000 1.008 187 T CB 1.029 69.957 68.868 0.100 0.000 1.129 187 T HN 0.670 nan 8.240 nan 0.000 0.480 188 I N 2.585 123.236 120.570 0.134 0.000 2.841 188 I HA 0.796 4.966 4.170 0.000 0.000 0.298 188 I C -1.657 174.533 176.117 0.122 0.000 1.304 188 I CA -0.583 60.789 61.300 0.121 0.000 1.019 188 I CB 1.823 39.896 38.000 0.122 0.000 1.282 188 I HN 0.901 nan 8.210 nan 0.000 0.432 189 A N 4.255 127.137 122.820 0.103 0.000 2.587 189 A HA 0.843 5.163 4.320 0.000 0.000 0.293 189 A C -1.901 175.735 177.584 0.086 0.000 1.087 189 A CA -0.354 51.748 52.037 0.109 0.000 0.692 189 A CB 1.973 21.015 19.000 0.069 0.000 1.291 189 A HN 0.692 nan 8.150 nan 0.000 0.407 190 D N -0.602 119.857 120.400 0.098 0.000 2.671 190 D HA 0.452 5.092 4.640 0.000 0.000 0.273 190 D C -1.484 174.874 176.300 0.097 0.000 1.264 190 D CA -0.301 53.748 54.000 0.083 0.000 0.788 190 D CB 1.192 42.045 40.800 0.088 0.000 1.324 190 D HN 0.466 nan 8.370 nan 0.000 0.424 191 I N 1.322 121.938 120.570 0.077 0.000 2.331 191 I HA 0.465 4.635 4.170 0.000 0.000 0.292 191 I C -0.464 175.718 176.117 0.110 0.000 0.998 191 I CA -0.677 60.676 61.300 0.088 0.000 1.267 191 I CB 1.437 39.465 38.000 0.047 0.000 1.386 191 I HN 0.062 nan 8.210 nan 0.000 0.476 192 V N 5.206 125.225 119.914 0.176 0.000 2.668 192 V HA 0.225 4.345 4.120 0.000 0.000 0.304 192 V C -0.591 175.603 176.094 0.168 0.000 1.071 192 V CA -0.698 61.688 62.300 0.142 0.000 0.894 192 V CB 2.171 34.071 31.823 0.128 0.000 1.008 192 V HN 0.638 nan 8.190 nan 0.000 0.425 193 D N 4.377 124.821 120.400 0.074 0.000 2.479 193 D HA 0.321 4.961 4.640 0.000 0.000 0.218 193 D C 1.147 177.424 176.300 -0.038 0.000 1.131 193 D CA -0.190 53.836 54.000 0.043 0.000 0.916 193 D CB 1.205 42.000 40.800 -0.008 0.000 1.022 193 D HN 0.480 nan 8.370 nan 0.000 0.515 194 L N 2.947 124.139 121.223 -0.051 0.000 2.043 194 L HA -0.215 4.125 4.340 0.000 0.000 0.212 194 L C 2.531 179.269 176.870 -0.219 0.000 1.075 194 L CA 1.207 55.987 54.840 -0.100 0.000 0.752 194 L CB -0.355 41.654 42.059 -0.084 0.000 0.891 194 L HN 0.353 nan 8.230 nan 0.000 0.432 195 K N -0.001 120.132 120.400 -0.445 0.000 2.152 195 K HA -0.276 4.044 4.320 0.000 0.000 0.206 195 K C 2.161 178.355 176.600 -0.676 0.000 1.048 195 K CA 1.644 57.293 56.287 -1.063 0.000 0.933 195 K CB 0.051 31.999 32.500 -0.921 0.000 0.721 195 K HN 0.141 nan 8.250 nan 0.000 0.447 196 Q N -0.191 119.415 119.800 -0.323 0.000 2.331 196 Q HA -0.038 4.302 4.340 0.000 0.000 0.203 196 Q C 1.600 177.550 176.000 -0.083 0.000 0.944 196 Q CA 0.900 56.597 55.803 -0.176 0.000 0.892 196 Q CB 0.633 29.304 28.738 -0.112 0.000 0.983 196 Q HN 0.346 nan 8.270 nan 0.000 0.482 197 V N -3.713 116.166 119.914 -0.059 0.000 3.307 197 V HA 0.351 4.471 4.120 0.000 0.000 0.244 197 V C 0.702 176.839 176.094 0.072 0.000 1.196 197 V CA 0.007 62.307 62.300 0.000 0.000 1.132 197 V CB -0.008 31.806 31.823 -0.015 0.000 0.875 197 V HN 0.018 nan 8.190 nan 0.000 0.468 198 L N 1.743 123.040 121.223 0.123 0.000 2.313 198 L HA 0.609 4.949 4.340 0.000 0.000 0.268 198 L C -2.334 174.807 176.870 0.450 0.000 1.010 198 L CA -2.105 52.877 54.840 0.236 0.000 0.814 198 L CB 2.038 44.234 42.059 0.229 0.000 1.304 198 L HN 0.024 nan 8.230 nan 0.000 0.441 199 P HA 0.144 nan 4.420 nan 0.000 0.277 199 P C -0.282 177.099 177.300 0.135 0.000 1.271 199 P CA -0.372 62.895 63.100 0.279 0.000 0.795 199 P CB 0.900 32.662 31.700 0.103 0.000 1.101 200 E N -0.700 119.244 120.200 -0.427 0.000 2.110 200 E HA -0.034 4.316 4.350 0.000 0.000 0.193 200 E C 0.404 176.840 176.600 -0.273 0.000 0.988 200 E CA 1.065 56.980 56.400 -0.808 0.000 0.804 200 E CB -0.067 29.093 29.700 -0.899 0.000 0.745 200 E HN 0.286 nan 8.360 nan 0.000 0.458 201 S N 0.195 115.807 115.700 -0.147 0.000 2.475 201 S HA 0.445 4.915 4.470 0.000 0.000 0.298 201 S C -0.465 174.122 174.600 -0.022 0.000 1.119 201 S CA -0.786 57.374 58.200 -0.067 0.000 1.085 201 S CB 1.638 64.795 63.200 -0.071 0.000 1.028 201 S HN 0.152 nan 8.310 nan 0.000 0.489 202 V N 1.649 121.556 119.914 -0.012 0.000 3.182 202 V HA 0.685 4.805 4.120 0.000 0.000 0.308 202 V C -1.062 174.996 176.094 -0.060 0.000 1.240 202 V CA -1.160 61.129 62.300 -0.019 0.000 1.063 202 V CB 1.789 33.618 31.823 0.009 0.000 1.076 202 V HN 0.793 nan 8.190 nan 0.000 0.446 203 N N -0.431 118.211 118.700 -0.096 0.000 2.370 203 N HA 0.798 5.538 4.740 0.000 0.000 0.303 203 N C -1.085 174.251 175.510 -0.290 0.000 1.103 203 N CA -0.691 52.270 53.050 -0.148 0.000 0.848 203 N CB 2.394 40.798 38.487 -0.139 0.000 1.235 203 N HN 0.939 nan 8.380 nan 0.000 0.496 204 V N -1.341 118.383 119.914 -0.317 0.000 2.680 204 V HA 1.050 5.170 4.120 0.000 0.000 0.309 204 V C 0.251 176.047 176.094 -0.497 0.000 1.052 204 V CA -0.384 61.612 62.300 -0.507 0.000 0.908 204 V CB 1.052 32.658 31.823 -0.362 0.000 1.001 204 V HN 0.836 nan 8.190 nan 0.000 0.431 205 G N 2.072 110.226 108.800 -1.077 0.000 2.341 205 G HA2 0.587 4.547 3.960 0.000 0.000 0.299 205 G HA3 0.587 4.547 3.960 0.000 0.000 0.299 205 G C -1.974 172.094 174.900 -1.386 0.000 1.274 205 G CA -0.707 43.772 45.100 -1.035 0.000 0.853 205 G HN 0.748 nan 8.290 nan 0.000 0.493 206 F N -0.062 119.601 119.950 -0.480 0.000 2.579 206 F HA 0.864 5.391 4.527 0.000 0.000 0.324 206 F C 0.561 176.392 175.800 0.053 0.000 1.058 206 F CA -0.764 57.090 58.000 -0.244 0.000 0.944 206 F CB 2.649 41.402 39.000 -0.412 0.000 1.245 206 F HN 0.551 nan 8.300 nan 0.000 0.477 207 S N 0.718 116.562 115.700 0.239 0.000 2.537 207 S HA 0.914 5.384 4.470 0.000 0.000 0.270 207 S C -1.468 173.122 174.600 -0.018 0.000 1.142 207 S CA -0.239 58.013 58.200 0.085 0.000 0.870 207 S CB 1.455 64.628 63.200 -0.046 0.000 1.112 207 S HN 1.132 nan 8.310 nan 0.000 0.466 208 A N 1.759 124.543 122.820 -0.059 0.000 2.602 208 A HA 1.024 5.344 4.320 0.000 0.000 0.290 208 A C -1.072 176.433 177.584 -0.131 0.000 1.114 208 A CA -0.196 51.733 52.037 -0.181 0.000 0.683 208 A CB 1.063 19.835 19.000 -0.380 0.000 1.281 208 A HN 1.913 nan 8.150 nan 0.000 0.416 209 A N -0.246 122.462 122.820 -0.187 0.000 2.604 209 A HA 0.884 5.204 4.320 0.000 0.000 0.295 209 A C -0.216 177.384 177.584 0.028 0.000 1.067 209 A CA 0.219 52.229 52.037 -0.045 0.000 0.683 209 A CB 0.839 19.840 19.000 0.002 0.000 1.281 209 A HN 2.174 nan 8.150 nan 0.000 0.407 210 T N -0.950 113.665 114.554 0.101 0.000 2.922 210 T HA 0.722 5.072 4.350 0.000 0.000 0.281 210 T C 0.841 175.590 174.700 0.081 0.000 1.005 210 T CA -0.090 62.117 62.100 0.179 0.000 0.982 210 T CB 0.909 69.922 68.868 0.243 0.000 1.158 210 T HN 1.966 nan 8.240 nan 0.000 0.566 211 G N 0.324 109.193 108.800 0.115 0.000 2.257 211 G HA2 0.223 4.183 3.960 0.000 0.000 0.235 211 G HA3 0.223 4.183 3.960 0.000 0.000 0.235 211 G C -0.286 174.602 174.900 -0.020 0.000 1.225 211 G CA -0.105 45.021 45.100 0.042 0.000 0.878 211 G HN 0.953 nan 8.290 nan 0.000 0.505 212 D N 2.166 122.492 120.400 -0.122 0.000 2.302 212 D HA 0.300 4.940 4.640 0.000 0.000 0.248 212 D C -1.051 175.122 176.300 -0.213 0.000 1.094 212 D CA -1.579 52.315 54.000 -0.177 0.000 0.897 212 D CB 1.430 42.144 40.800 -0.142 0.000 1.200 212 D HN 0.063 nan 8.370 nan 0.000 0.429 213 P HA -0.189 nan 4.420 nan 0.000 0.217 213 P C 1.188 178.411 177.300 -0.127 0.000 1.148 213 P CA 1.262 64.047 63.100 -0.525 0.000 0.828 213 P CB -0.013 31.346 31.700 -0.568 0.000 0.783 214 S N -1.079 114.566 115.700 -0.093 0.000 2.440 214 S HA -0.130 4.340 4.470 0.000 0.000 0.240 214 S C 2.173 176.790 174.600 0.028 0.000 1.014 214 S CA 1.456 59.643 58.200 -0.021 0.000 0.980 214 S CB -1.821 61.364 63.200 -0.025 0.000 0.775 214 S HN 0.240 nan 8.310 nan 0.000 0.499 215 G N 1.022 109.848 108.800 0.043 0.000 2.650 215 G HA2 0.066 4.026 3.960 0.000 0.000 0.214 215 G HA3 0.066 4.026 3.960 0.000 0.000 0.214 215 G C 0.538 175.545 174.900 0.179 0.000 1.136 215 G CA 0.109 45.266 45.100 0.094 0.000 0.789 215 G HN 0.595 nan 8.290 nan 0.000 0.536 216 K N -0.874 119.676 120.400 0.251 0.000 3.069 216 K HA -0.149 4.171 4.320 0.000 0.000 0.267 216 K C -0.600 176.124 176.600 0.207 0.000 1.082 216 K CA 0.807 57.259 56.287 0.276 0.000 0.782 216 K CB -1.018 31.569 32.500 0.146 0.000 1.230 216 K HN 0.367 nan 8.250 nan 0.000 0.488 217 Q N 0.064 120.025 119.800 0.268 0.000 2.337 217 Q HA 0.225 4.565 4.340 0.000 0.000 0.264 217 Q C 0.257 176.173 176.000 -0.140 0.000 1.007 217 Q CA -0.338 55.477 55.803 0.020 0.000 0.727 217 Q CB 1.542 30.324 28.738 0.073 0.000 1.256 217 Q HN 0.149 nan 8.270 nan 0.000 0.467 218 R N 0.737 120.824 120.500 -0.688 0.000 2.280 218 R HA 0.002 4.342 4.340 0.000 0.000 0.207 218 R C 0.898 176.928 176.300 -0.449 0.000 1.043 218 R CA 0.641 56.072 56.100 -1.114 0.000 1.006 218 R CB 0.315 29.838 30.300 -1.295 0.000 0.885 218 R HN 0.350 nan 8.270 nan 0.000 0.467 219 N N 0.546 119.076 118.700 -0.283 0.000 2.412 219 N HA 0.034 4.774 4.740 0.000 0.000 0.184 219 N C -0.142 175.439 175.510 0.118 0.000 1.101 219 N CA 0.347 53.324 53.050 -0.121 0.000 0.881 219 N CB 0.466 38.836 38.487 -0.196 0.000 0.969 219 N HN 0.102 nan 8.380 nan 0.000 0.459 220 A N 0.454 123.354 122.820 0.134 0.000 3.026 220 A HA 0.361 4.681 4.320 0.000 0.000 0.272 220 A C 0.494 178.240 177.584 0.270 0.000 1.782 220 A CA 0.136 52.327 52.037 0.256 0.000 1.451 220 A CB -0.552 18.624 19.000 0.294 0.000 1.081 220 A HN 0.090 nan 8.150 nan 0.000 0.611 221 T N 0.213 114.926 114.554 0.266 0.000 2.739 221 T HA 0.655 5.005 4.350 0.000 0.000 0.303 221 T C -1.489 173.299 174.700 0.148 0.000 1.389 221 T CA 0.088 62.335 62.100 0.244 0.000 1.001 221 T CB 1.352 70.387 68.868 0.277 0.000 1.436 221 T HN 0.960 nan 8.240 nan 0.000 0.500 222 E N -0.444 119.794 120.200 0.062 0.000 2.421 222 E HA 0.420 4.770 4.350 0.000 0.000 0.278 222 E C -1.341 175.114 176.600 -0.241 0.000 1.141 222 E CA -1.080 55.258 56.400 -0.104 0.000 0.880 222 E CB 0.321 29.955 29.700 -0.111 0.000 1.381 222 E HN 0.750 nan 8.360 nan 0.000 0.436 223 T N -1.304 113.079 114.554 -0.285 0.000 2.918 223 T HA 0.541 4.891 4.350 0.000 0.000 0.283 223 T C -0.464 173.913 174.700 -0.540 0.000 1.001 223 T CA -0.506 61.437 62.100 -0.262 0.000 1.041 223 T CB 0.660 69.461 68.868 -0.111 0.000 1.028 223 T HN 0.562 nan 8.240 nan 0.000 0.511 224 H N 0.109 119.193 119.070 0.023 0.000 2.488 224 H HA 0.372 4.928 4.556 0.000 0.000 0.237 224 H C -1.158 174.146 175.328 -0.041 0.000 1.395 224 H CA -0.797 55.246 56.048 -0.008 0.000 1.491 224 H CB 0.274 30.017 29.762 -0.031 0.000 1.567 224 H HN 0.551 nan 8.280 nan 0.000 0.508 225 D N 2.290 122.724 120.400 0.057 0.000 2.177 225 D HA 0.223 4.863 4.640 0.000 0.000 0.247 225 D C 0.231 176.541 176.300 0.016 0.000 1.063 225 D CA -0.467 53.543 54.000 0.018 0.000 0.867 225 D CB 2.011 42.833 40.800 0.035 0.000 1.168 225 D HN 0.295 nan 8.370 nan 0.000 0.445 226 I N 2.983 123.493 120.570 -0.099 0.000 2.321 226 I HA 0.070 4.241 4.170 0.000 0.000 0.291 226 I C 1.137 177.322 176.117 0.115 0.000 0.998 226 I CA -0.464 60.762 61.300 -0.123 0.000 1.227 226 I CB 1.603 39.282 38.000 -0.534 0.000 1.368 226 I HN 0.241 nan 8.210 nan 0.000 0.466 227 L N 4.042 125.375 121.223 0.184 0.000 2.202 227 L HA 0.125 4.465 4.340 0.000 0.000 0.205 227 L C 0.986 178.010 176.870 0.258 0.000 1.083 227 L CA 0.967 55.933 54.840 0.210 0.000 0.790 227 L CB -0.591 41.538 42.059 0.116 0.000 0.942 227 L HN 0.769 nan 8.230 nan 0.000 0.452 228 S N -2.965 112.912 115.700 0.295 0.000 2.615 228 S HA 0.551 5.021 4.470 0.000 0.000 0.269 228 S C -2.039 172.880 174.600 0.532 0.000 1.161 228 S CA -0.715 57.641 58.200 0.259 0.000 0.817 228 S CB 2.575 65.865 63.200 0.150 0.000 1.131 228 S HN 0.125 nan 8.310 nan 0.000 0.467 229 W N 1.556 123.038 121.300 0.302 0.000 4.020 229 W HA 0.617 5.277 4.660 0.000 0.000 0.293 229 W C -1.658 175.119 176.519 0.429 0.000 1.236 229 W CA -0.072 57.561 57.345 0.480 0.000 1.265 229 W CB 1.123 30.992 29.460 0.683 0.000 1.248 229 W HN 1.319 nan 8.180 nan 0.000 0.501 230 S N 4.951 120.822 115.700 0.285 0.000 2.548 230 S HA 0.887 5.357 4.470 0.000 0.000 0.286 230 S C -1.603 172.817 174.600 -0.301 0.000 1.098 230 S CA -0.608 57.511 58.200 -0.135 0.000 0.930 230 S CB 2.579 65.746 63.200 -0.054 0.000 1.070 230 S HN 0.714 nan 8.310 nan 0.000 0.480 231 F N 0.971 120.378 119.950 -0.905 0.000 2.599 231 F HA 0.784 5.311 4.527 0.000 0.000 0.311 231 F C -0.717 174.685 175.800 -0.663 0.000 1.076 231 F CA -0.133 57.360 58.000 -0.845 0.000 0.937 231 F CB 2.199 40.270 39.000 -1.548 0.000 1.282 231 F HN 0.837 nan 8.300 nan 0.000 0.460 232 S N 3.127 118.182 115.700 -1.075 0.000 2.562 232 S HA 0.861 5.331 4.470 0.000 0.000 0.274 232 S C -1.789 172.449 174.600 -0.604 0.000 1.160 232 S CA -0.071 57.775 58.200 -0.589 0.000 0.933 232 S CB 1.130 64.127 63.200 -0.339 0.000 1.100 232 S HN 1.299 nan 8.310 nan 0.000 0.468 233 A N 2.803 125.501 122.820 -0.203 0.000 2.486 233 A HA 0.836 5.156 4.320 0.000 0.000 0.300 233 A C -0.832 176.797 177.584 0.076 0.000 1.048 233 A CA -0.600 51.448 52.037 0.019 0.000 0.696 233 A CB 2.001 21.144 19.000 0.238 0.000 1.278 233 A HN 0.676 nan 8.150 nan 0.000 0.405 234 S N 1.537 117.296 115.700 0.099 0.000 2.640 234 S HA 0.499 4.969 4.470 0.000 0.000 0.320 234 S C -0.901 173.768 174.600 0.116 0.000 1.097 234 S CA -0.308 57.941 58.200 0.082 0.000 1.092 234 S CB 0.797 64.024 63.200 0.045 0.000 0.988 234 S HN 0.616 nan 8.310 nan 0.000 0.470 235 L N 6.268 127.559 121.223 0.113 0.000 2.335 235 L HA 0.397 4.737 4.340 0.000 0.000 0.268 235 L C -2.185 174.740 176.870 0.092 0.000 1.037 235 L CA -2.295 52.620 54.840 0.125 0.000 0.895 235 L CB 1.214 43.353 42.059 0.132 0.000 1.266 235 L HN 0.365 nan 8.230 nan 0.000 0.439 236 P HA 0.122 nan 4.420 nan 0.000 0.259 236 P C 0.315 177.653 177.300 0.064 0.000 1.211 236 P CA 0.844 63.981 63.100 0.063 0.000 0.810 236 P CB 0.346 32.080 31.700 0.056 0.000 0.815 237 G N 0.000 108.832 108.800 0.054 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 45.129 45.100 0.049 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925