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 2vck_1_D DATA FIRST_RESID 21 DATA SEQUENCE KTIWQNYIDA LFETFPQLEI SEVWAKWDGG NVXXXXGDAK LTANIRTGEH DATA SEQUENCE FLKAREAHIV DPNSDIYNTI LYPKTGADLP CFGXDLXKFS DKKVIIVFDF DATA SEQUENCE QHPREKYLFS VDGLPEDDGK YRFFEXGNHF SKNIFVRYCK PDEVDQYLDT DATA SEQUENCE FKLYLTKYKE XIDNNKPVGE DTTVYSDFDT YXTELDPVRG YXKNKFGEGR DATA SEQUENCE SEAFVNDFLF SYK 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.623 176.600 0.038 0.000 0.988 21 K CA 0.000 56.304 56.287 0.028 0.000 0.838 21 K CB 0.000 32.529 32.500 0.049 0.000 1.064 22 T N 0.343 114.932 114.554 0.057 0.000 2.893 22 T HA 0.387 4.743 4.350 0.010 0.000 0.293 22 T C 0.723 175.385 174.700 -0.062 0.000 1.027 22 T CA -0.475 61.666 62.100 0.069 0.000 0.988 22 T CB 0.971 70.016 68.868 0.295 0.000 1.043 22 T HN 0.304 nan 8.240 nan 0.000 0.461 23 I N 2.602 123.024 120.570 -0.245 0.000 2.530 23 I HA -0.013 4.163 4.170 0.010 0.000 0.257 23 I C 0.650 176.472 176.117 -0.490 0.000 1.179 23 I CA 1.339 62.355 61.300 -0.474 0.000 1.440 23 I CB 0.103 37.633 38.000 -0.782 0.000 1.087 23 I HN 0.761 nan 8.210 nan 0.000 0.440 24 W N 0.302 121.572 121.300 -0.051 0.000 3.290 24 W HA 0.096 4.761 4.660 0.009 0.000 0.287 24 W C 2.198 178.645 176.519 -0.120 0.000 1.288 24 W CA -0.558 56.704 57.345 -0.139 0.000 1.725 24 W CB 0.012 29.269 29.460 -0.338 0.000 1.103 24 W HN 0.180 nan 8.180 nan 0.000 0.670 25 Q N 1.366 121.221 119.800 0.093 0.000 2.135 25 Q HA -0.206 4.141 4.340 0.010 0.000 0.204 25 Q C 1.756 177.791 176.000 0.059 0.000 0.981 25 Q CA 1.809 57.645 55.803 0.056 0.000 0.856 25 Q CB -0.395 28.370 28.738 0.045 0.000 0.902 25 Q HN 0.169 nan 8.270 nan 0.000 0.425 26 N N -1.103 117.638 118.700 0.068 0.000 2.244 26 N HA -0.131 4.615 4.740 0.010 0.000 0.183 26 N C 1.455 176.950 175.510 -0.025 0.000 1.016 26 N CA 1.085 54.141 53.050 0.011 0.000 0.866 26 N CB -0.308 38.156 38.487 -0.039 0.000 0.980 26 N HN 0.398 nan 8.380 nan 0.000 0.430 27 Y N 1.456 121.715 120.300 -0.069 0.000 2.163 27 Y HA -0.004 4.552 4.550 0.011 0.000 0.288 27 Y C 2.362 178.195 175.900 -0.112 0.000 1.136 27 Y CA 0.743 58.714 58.100 -0.216 0.000 1.147 27 Y CB -0.277 37.895 38.460 -0.481 0.000 0.987 27 Y HN -0.042 nan 8.280 nan 0.000 0.509 28 I N -0.132 120.423 120.570 -0.026 0.000 2.127 28 I HA -0.332 3.844 4.170 0.010 0.000 0.241 28 I C 1.886 178.061 176.117 0.097 0.000 1.075 28 I CA 1.526 62.784 61.300 -0.070 0.000 1.334 28 I CB -0.414 37.492 38.000 -0.158 0.000 1.040 28 I HN 0.195 nan 8.210 nan 0.000 0.405 29 D N 1.096 121.561 120.400 0.108 0.000 2.104 29 D HA -0.186 4.460 4.640 0.010 0.000 0.194 29 D C 2.251 178.609 176.300 0.097 0.000 0.994 29 D CA 1.708 55.786 54.000 0.129 0.000 0.830 29 D CB -0.285 40.560 40.800 0.076 0.000 0.959 29 D HN 0.375 nan 8.370 nan 0.000 0.452 30 A N 0.639 123.500 122.820 0.068 0.000 1.933 30 A HA -0.153 4.173 4.320 0.010 0.000 0.218 30 A C 2.149 179.738 177.584 0.009 0.000 1.175 30 A CA 1.146 53.211 52.037 0.047 0.000 0.628 30 A CB -0.711 18.342 19.000 0.088 0.000 0.814 30 A HN 0.263 nan 8.150 nan 0.000 0.444 31 L N -1.465 119.768 121.223 0.016 0.000 2.017 31 L HA -0.074 4.272 4.340 0.010 0.000 0.208 31 L C 1.916 178.652 176.870 -0.223 0.000 1.073 31 L CA 2.089 56.831 54.840 -0.164 0.000 0.745 31 L CB -0.741 41.117 42.059 -0.334 0.000 0.894 31 L HN 0.328 nan 8.230 nan 0.000 0.432 32 F N -0.348 119.693 119.950 0.152 0.000 2.743 32 F HA 0.105 4.639 4.527 0.011 0.000 0.297 32 F C 2.304 178.145 175.800 0.069 0.000 1.131 32 F CA 0.380 58.455 58.000 0.124 0.000 1.426 32 F CB -0.564 38.499 39.000 0.105 0.000 1.116 32 F HN 0.176 nan 8.300 nan 0.000 0.583 33 E N -0.183 120.106 120.200 0.149 0.000 2.106 33 E HA -0.127 4.229 4.350 0.010 0.000 0.192 33 E C 1.967 178.546 176.600 -0.036 0.000 0.984 33 E CA 1.704 58.137 56.400 0.055 0.000 0.806 33 E CB -0.188 29.524 29.700 0.020 0.000 0.750 33 E HN 0.249 nan 8.360 nan 0.000 0.458 34 T N 0.154 114.632 114.554 -0.127 0.000 2.857 34 T HA -0.038 4.318 4.350 0.010 0.000 0.266 34 T C 0.254 174.618 174.700 -0.561 0.000 1.048 34 T CA 0.831 62.695 62.100 -0.393 0.000 1.139 34 T CB 0.004 68.543 68.868 -0.548 0.000 0.874 34 T HN -0.011 nan 8.240 nan 0.000 0.455 35 F N 1.626 121.610 119.950 0.058 0.000 2.449 35 F HA 0.343 4.877 4.527 0.011 0.000 0.329 35 F C -1.912 173.992 175.800 0.174 0.000 1.245 35 F CA -2.719 55.349 58.000 0.113 0.000 1.193 35 F CB 1.428 40.459 39.000 0.052 0.000 1.425 35 F HN -0.030 nan 8.300 nan 0.000 0.544 36 P HA -0.167 nan 4.420 nan 0.000 0.233 36 P C 1.241 178.639 177.300 0.163 0.000 1.167 36 P CA 0.910 64.124 63.100 0.191 0.000 0.770 36 P CB 0.208 31.974 31.700 0.110 0.000 0.837 37 Q N 0.041 119.958 119.800 0.195 0.000 2.291 37 Q HA -0.064 4.282 4.340 0.010 0.000 0.205 37 Q C 0.789 176.861 176.000 0.120 0.000 0.970 37 Q CA 0.733 56.623 55.803 0.145 0.000 0.876 37 Q CB -0.874 27.963 28.738 0.166 0.000 0.935 37 Q HN 0.336 nan 8.270 nan 0.000 0.455 38 L N 3.191 124.505 121.223 0.151 0.000 2.404 38 L HA 0.203 4.549 4.340 0.010 0.000 0.277 38 L C 0.074 176.924 176.870 -0.035 0.000 1.184 38 L CA -0.095 54.796 54.840 0.085 0.000 1.013 38 L CB 0.265 42.420 42.059 0.160 0.000 1.318 38 L HN 0.011 nan 8.230 nan 0.000 0.435 39 E N 2.801 122.980 120.200 -0.034 0.000 2.214 39 E HA 0.396 4.752 4.350 0.010 0.000 0.274 39 E C -0.069 176.491 176.600 -0.065 0.000 0.977 39 E CA -0.898 55.455 56.400 -0.079 0.000 0.827 39 E CB 2.654 32.335 29.700 -0.032 0.000 1.130 39 E HN 0.357 nan 8.360 nan 0.000 0.394 40 I N 2.237 122.757 120.570 -0.082 0.000 2.581 40 I HA -0.132 4.045 4.170 0.010 0.000 0.285 40 I C 1.434 177.548 176.117 -0.005 0.000 1.129 40 I CA 0.519 61.797 61.300 -0.037 0.000 1.397 40 I CB 0.158 38.136 38.000 -0.035 0.000 1.399 40 I HN 0.431 nan 8.210 nan 0.000 0.537 41 S N 3.680 119.390 115.700 0.017 0.000 2.502 41 S HA 0.153 4.629 4.470 0.010 0.000 0.215 41 S C 0.402 175.027 174.600 0.042 0.000 1.009 41 S CA -0.302 57.914 58.200 0.027 0.000 0.908 41 S CB 0.301 63.520 63.200 0.032 0.000 0.801 41 S HN 0.742 nan 8.310 nan 0.000 0.505 42 E N 0.657 120.894 120.200 0.061 0.000 2.321 42 E HA 0.414 4.770 4.350 0.010 0.000 0.281 42 E C -1.865 174.793 176.600 0.096 0.000 0.910 42 E CA -0.657 55.792 56.400 0.082 0.000 0.770 42 E CB 2.311 32.087 29.700 0.126 0.000 1.225 42 E HN 0.034 nan 8.360 nan 0.000 0.417 43 V N 5.790 125.736 119.914 0.053 0.000 2.356 43 V HA 0.042 4.168 4.120 0.010 0.000 0.258 43 V C 0.568 176.677 176.094 0.025 0.000 1.065 43 V CA -0.131 62.186 62.300 0.029 0.000 0.935 43 V CB 0.215 32.026 31.823 -0.020 0.000 1.061 43 V HN 0.833 nan 8.190 nan 0.000 0.484 44 W N 4.962 126.186 121.300 -0.126 0.000 2.409 44 W HA 0.275 4.941 4.660 0.011 0.000 0.299 44 W C 0.856 177.190 176.519 -0.308 0.000 1.203 44 W CA 1.041 58.289 57.345 -0.162 0.000 1.298 44 W CB 0.361 29.753 29.460 -0.113 0.000 1.127 44 W HN 0.567 nan 8.180 nan 0.000 0.528 45 A N 0.485 123.088 122.820 -0.362 0.000 2.547 45 A HA 0.591 4.917 4.320 0.010 0.000 0.297 45 A C -1.331 175.908 177.584 -0.575 0.000 1.056 45 A CA -0.831 50.764 52.037 -0.737 0.000 0.688 45 A CB 1.354 19.403 19.000 -1.585 0.000 1.282 45 A HN 0.015 nan 8.150 nan 0.000 0.400 46 K N 2.029 122.183 120.400 -0.409 0.000 2.616 46 K HA 0.343 4.669 4.320 0.010 0.000 0.241 46 K C -1.842 174.769 176.600 0.018 0.000 0.961 46 K CA -0.263 55.903 56.287 -0.202 0.000 0.942 46 K CB 1.194 33.645 32.500 -0.080 0.000 1.153 46 K HN 0.649 nan 8.250 nan 0.000 0.452 47 W N 1.310 122.532 121.300 -0.129 0.000 2.627 47 W HA 0.341 5.008 4.660 0.011 0.000 0.339 47 W C 0.024 176.605 176.519 0.103 0.000 1.058 47 W CA -0.990 56.311 57.345 -0.073 0.000 1.223 47 W CB 1.188 30.497 29.460 -0.252 0.000 1.389 47 W HN 0.401 nan 8.180 nan 0.000 0.541 48 D N -0.086 120.538 120.400 0.373 0.000 2.193 48 D HA 0.695 5.341 4.640 0.010 0.000 0.249 48 D C 0.467 176.923 176.300 0.261 0.000 1.034 48 D CA 0.305 54.466 54.000 0.268 0.000 0.902 48 D CB 1.929 42.799 40.800 0.118 0.000 1.182 48 D HN 0.467 nan 8.370 nan 0.000 0.436 49 G N -0.709 108.112 108.800 0.036 0.000 2.435 49 G HA2 0.580 4.546 3.960 0.010 0.000 0.296 49 G HA3 0.580 4.546 3.960 0.010 0.000 0.296 49 G C 0.153 174.843 174.900 -0.349 0.000 1.240 49 G CA 0.401 45.309 45.100 -0.319 0.000 0.872 49 G HN 0.863 nan 8.290 nan 0.000 0.480 50 G N -0.153 108.355 108.800 -0.486 0.000 2.552 50 G HA2 -0.179 3.787 3.960 0.010 0.000 0.265 50 G HA3 -0.179 3.787 3.960 0.010 0.000 0.265 50 G C 0.023 174.810 174.900 -0.190 0.000 1.234 50 G CA 0.248 45.159 45.100 -0.315 0.000 0.944 50 G HN 1.226 nan 8.290 nan 0.000 0.568 51 N N -0.198 118.423 118.700 -0.130 0.000 2.482 51 N HA 0.425 5.172 4.740 0.010 0.000 0.260 51 N C 0.565 176.032 175.510 -0.072 0.000 1.236 51 N CA 0.176 53.173 53.050 -0.088 0.000 0.938 51 N CB 1.437 39.886 38.487 -0.064 0.000 1.128 51 N HN 0.561 nan 8.380 nan 0.000 0.448 58 D N -0.810 119.564 120.400 -0.044 0.000 2.350 58 D HA 0.381 5.027 4.640 0.010 0.000 0.213 58 D C 1.032 177.317 176.300 -0.025 0.000 1.031 58 D CA 0.759 54.741 54.000 -0.030 0.000 0.861 58 D CB 0.481 41.262 40.800 -0.032 0.000 0.926 58 D HN 0.716 nan 8.370 nan 0.000 0.520 59 A N 0.340 123.129 122.820 -0.052 0.000 2.304 59 A HA 0.620 4.946 4.320 0.010 0.000 0.323 59 A C -0.301 177.360 177.584 0.128 0.000 1.195 59 A CA -0.756 51.270 52.037 -0.018 0.000 0.826 59 A CB 1.167 20.046 19.000 -0.201 0.000 1.184 59 A HN -0.035 nan 8.150 nan 0.000 0.496 60 K N 1.884 122.398 120.400 0.189 0.000 2.397 60 K HA 0.531 4.857 4.320 0.010 0.000 0.253 60 K C -1.646 175.062 176.600 0.180 0.000 0.932 60 K CA -0.577 55.828 56.287 0.196 0.000 0.795 60 K CB 2.262 34.802 32.500 0.066 0.000 1.159 60 K HN 0.581 nan 8.250 nan 0.000 0.424 61 L N 1.101 122.372 121.223 0.079 0.000 2.322 61 L HA 0.496 4.843 4.340 0.010 0.000 0.281 61 L C -0.858 175.876 176.870 -0.227 0.000 1.014 61 L CA 0.180 54.906 54.840 -0.189 0.000 0.815 61 L CB 2.017 43.695 42.059 -0.635 0.000 1.247 61 L HN 0.528 nan 8.230 nan 0.000 0.421 62 T N 4.772 119.235 114.554 -0.152 0.000 2.786 62 T HA 0.798 5.154 4.350 0.010 0.000 0.283 62 T C -0.601 174.004 174.700 -0.158 0.000 0.992 62 T CA -0.298 61.721 62.100 -0.135 0.000 0.954 62 T CB 1.367 70.236 68.868 0.001 0.000 0.934 62 T HN 0.795 nan 8.240 nan 0.000 0.440 63 A N 4.335 126.978 122.820 -0.296 0.000 2.363 63 A HA 0.692 5.018 4.320 0.010 0.000 0.296 63 A C -0.403 177.086 177.584 -0.158 0.000 1.237 63 A CA -0.890 50.879 52.037 -0.447 0.000 0.773 63 A CB 0.495 18.822 19.000 -1.122 0.000 1.153 63 A HN 0.687 nan 8.150 nan 0.000 0.473 64 N N 1.700 120.484 118.700 0.140 0.000 2.361 64 N HA 0.529 5.276 4.740 0.010 0.000 0.302 64 N C -0.959 174.732 175.510 0.301 0.000 1.074 64 N CA -0.251 52.914 53.050 0.191 0.000 0.850 64 N CB 1.907 40.462 38.487 0.113 0.000 1.228 64 N HN 0.572 nan 8.380 nan 0.000 0.491 65 I N 1.955 122.663 120.570 0.229 0.000 2.321 65 I HA 0.331 4.508 4.170 0.010 0.000 0.291 65 I C 0.451 176.600 176.117 0.053 0.000 0.998 65 I CA -0.457 60.906 61.300 0.106 0.000 1.227 65 I CB 0.987 39.042 38.000 0.091 0.000 1.368 65 I HN 0.157 nan 8.210 nan 0.000 0.466 66 R N 3.820 124.333 120.500 0.022 0.000 2.589 66 R HA 0.693 5.039 4.340 0.010 0.000 0.293 66 R C -0.489 175.825 176.300 0.023 0.000 0.963 66 R CA -0.647 55.460 56.100 0.012 0.000 0.905 66 R CB 2.323 32.627 30.300 0.008 0.000 1.144 66 R HN 0.705 nan 8.270 nan 0.000 0.459 67 T N -1.534 113.041 114.554 0.035 0.000 2.901 67 T HA 0.892 5.248 4.350 0.010 0.000 0.293 67 T C -0.056 174.693 174.700 0.082 0.000 1.084 67 T CA -0.808 61.333 62.100 0.069 0.000 1.008 67 T CB 2.460 71.366 68.868 0.064 0.000 1.170 67 T HN 0.772 nan 8.240 nan 0.000 0.509 68 G N -0.061 108.817 108.800 0.129 0.000 2.325 68 G HA2 0.403 4.369 3.960 0.010 0.000 0.297 68 G HA3 0.403 4.369 3.960 0.010 0.000 0.297 68 G C -1.403 173.593 174.900 0.160 0.000 1.448 68 G CA -0.940 44.237 45.100 0.128 0.000 0.838 68 G HN 1.011 nan 8.290 nan 0.000 0.579 69 E N 0.116 120.345 120.200 0.048 0.000 2.529 69 E HA 0.229 4.585 4.350 0.010 0.000 0.259 69 E C 0.748 177.251 176.600 -0.161 0.000 0.966 69 E CA 0.757 57.066 56.400 -0.153 0.000 0.937 69 E CB 0.055 29.546 29.700 -0.348 0.000 0.923 69 E HN 0.726 nan 8.360 nan 0.000 0.468 70 H N 0.948 120.011 119.070 -0.012 0.000 3.863 70 H HA -0.201 4.362 4.556 0.010 0.000 0.160 70 H C -0.828 174.180 175.328 -0.534 0.000 0.870 70 H CA 1.381 57.264 56.048 -0.275 0.000 1.247 70 H CB -2.062 27.457 29.762 -0.404 0.000 0.921 70 H HN 0.374 nan 8.280 nan 0.000 0.421 71 F N 0.336 120.338 119.950 0.087 0.000 2.480 71 F HA 0.359 4.892 4.527 0.010 0.000 0.329 71 F C 1.685 177.527 175.800 0.070 0.000 1.091 71 F CA -0.728 57.313 58.000 0.067 0.000 0.972 71 F CB 1.270 40.294 39.000 0.039 0.000 1.150 71 F HN -0.166 nan 8.300 nan 0.000 0.467 72 L N 1.397 122.777 121.223 0.262 0.000 2.044 72 L HA -0.011 4.336 4.340 0.010 0.000 0.205 72 L C 0.405 177.384 176.870 0.182 0.000 1.075 72 L CA 1.304 56.260 54.840 0.194 0.000 0.747 72 L CB -0.090 42.089 42.059 0.200 0.000 0.903 72 L HN 0.682 nan 8.230 nan 0.000 0.435 73 K N -1.793 118.733 120.400 0.211 0.000 2.642 73 K HA 0.595 4.922 4.320 0.010 0.000 0.290 73 K C -1.655 175.011 176.600 0.110 0.000 1.006 73 K CA -0.772 55.574 56.287 0.099 0.000 0.869 73 K CB 1.570 34.038 32.500 -0.054 0.000 1.499 73 K HN -0.187 nan 8.250 nan 0.000 0.403 74 A N 1.931 124.756 122.820 0.008 0.000 2.330 74 A HA 0.605 4.932 4.320 0.010 0.000 0.313 74 A C -0.885 176.658 177.584 -0.068 0.000 1.124 74 A CA -0.881 51.145 52.037 -0.018 0.000 0.774 74 A CB 1.065 20.031 19.000 -0.056 0.000 1.198 74 A HN 0.702 nan 8.150 nan 0.000 0.465 75 R N 2.709 123.108 120.500 -0.169 0.000 2.393 75 R HA 0.516 4.862 4.340 0.010 0.000 0.310 75 R C -1.145 175.032 176.300 -0.206 0.000 0.968 75 R CA -0.212 55.681 56.100 -0.345 0.000 0.867 75 R CB 1.298 30.986 30.300 -1.020 0.000 1.124 75 R HN 0.781 nan 8.270 nan 0.000 0.450 76 E N 3.154 123.375 120.200 0.035 0.000 2.216 76 E HA 0.533 4.889 4.350 0.010 0.000 0.260 76 E C -1.621 175.060 176.600 0.133 0.000 0.880 76 E CA -0.737 55.654 56.400 -0.015 0.000 0.765 76 E CB 1.707 31.470 29.700 0.104 0.000 1.174 76 E HN 0.758 nan 8.360 nan 0.000 0.417 77 A N 4.832 127.660 122.820 0.014 0.000 2.318 77 A HA 0.412 4.738 4.320 0.010 0.000 0.324 77 A C -1.382 176.253 177.584 0.085 0.000 1.170 77 A CA -0.540 51.581 52.037 0.141 0.000 0.810 77 A CB 0.692 19.887 19.000 0.325 0.000 1.198 77 A HN 0.822 nan 8.150 nan 0.000 0.484 78 H N 2.257 121.358 119.070 0.052 0.000 3.013 78 H HA 0.540 5.103 4.556 0.011 0.000 0.326 78 H C -1.749 173.639 175.328 0.101 0.000 0.973 78 H CA -0.698 55.439 56.048 0.149 0.000 1.369 78 H CB 0.797 30.725 29.762 0.276 0.000 1.598 78 H HN 0.525 nan 8.280 nan 0.000 0.518 79 I N 5.675 126.397 120.570 0.254 0.000 2.406 79 I HA 0.256 4.433 4.170 0.010 0.000 0.290 79 I C -0.748 175.454 176.117 0.142 0.000 0.999 79 I CA -0.686 60.713 61.300 0.163 0.000 1.124 79 I CB 1.748 39.905 38.000 0.261 0.000 1.289 79 I HN 0.269 nan 8.210 nan 0.000 0.441 80 V N 6.475 126.426 119.914 0.061 0.000 2.709 80 V HA 0.785 4.911 4.120 0.010 0.000 0.308 80 V C -1.510 174.625 176.094 0.069 0.000 1.062 80 V CA -0.155 62.169 62.300 0.041 0.000 0.901 80 V CB 1.974 33.743 31.823 -0.090 0.000 1.003 80 V HN 0.913 nan 8.190 nan 0.000 0.425 81 D N 5.324 125.771 120.400 0.078 0.000 2.732 81 D HA 0.613 5.259 4.640 0.010 0.000 0.292 81 D C -2.465 173.860 176.300 0.042 0.000 1.135 81 D CA -1.517 52.513 54.000 0.050 0.000 1.071 81 D CB 1.280 42.104 40.800 0.040 0.000 1.457 81 D HN 0.250 nan 8.370 nan 0.000 0.547 82 P HA 0.020 nan 4.420 nan 0.000 0.219 82 P C 0.364 177.686 177.300 0.038 0.000 1.146 82 P CA 1.330 64.445 63.100 0.024 0.000 0.808 82 P CB 0.089 31.798 31.700 0.014 0.000 0.779 83 N N -1.708 117.028 118.700 0.060 0.000 2.415 83 N HA 0.025 4.771 4.740 0.010 0.000 0.174 83 N C 0.094 175.663 175.510 0.099 0.000 1.048 83 N CA 0.219 53.317 53.050 0.080 0.000 0.895 83 N CB 0.282 38.830 38.487 0.101 0.000 1.036 83 N HN 0.118 nan 8.380 nan 0.000 0.449 84 S N -1.096 114.670 115.700 0.110 0.000 2.595 84 S HA 0.519 4.995 4.470 0.010 0.000 0.281 84 S C -1.789 172.885 174.600 0.123 0.000 1.117 84 S CA -0.942 57.330 58.200 0.121 0.000 0.873 84 S CB 2.831 66.142 63.200 0.184 0.000 1.108 84 S HN -0.054 nan 8.310 nan 0.000 0.477 85 D N 0.820 121.305 120.400 0.142 0.000 2.470 85 D HA 0.387 5.033 4.640 0.010 0.000 0.233 85 D C -1.453 175.067 176.300 0.367 0.000 1.372 85 D CA -0.184 53.982 54.000 0.277 0.000 0.994 85 D CB 0.870 41.830 40.800 0.266 0.000 1.377 85 D HN 0.667 nan 8.370 nan 0.000 0.586 86 I N 3.556 124.298 120.570 0.285 0.000 2.389 86 I HA 0.271 4.447 4.170 0.010 0.000 0.288 86 I C -1.085 175.139 176.117 0.177 0.000 0.999 86 I CA -1.054 60.304 61.300 0.095 0.000 1.129 86 I CB 1.777 39.752 38.000 -0.041 0.000 1.288 86 I HN 0.301 nan 8.210 nan 0.000 0.444 87 Y N 7.397 127.528 120.300 -0.282 0.000 2.464 87 Y HA 0.380 4.936 4.550 0.010 0.000 0.326 87 Y C -0.504 175.210 175.900 -0.308 0.000 0.969 87 Y CA -0.669 57.218 58.100 -0.356 0.000 1.270 87 Y CB 0.755 38.814 38.460 -0.668 0.000 1.103 87 Y HN 0.479 nan 8.280 nan 0.000 0.491 88 N N 4.667 123.111 118.700 -0.426 0.000 2.518 88 N HA 0.346 5.092 4.740 0.010 0.000 0.254 88 N C -1.613 173.640 175.510 -0.428 0.000 0.979 88 N CA 0.017 52.875 53.050 -0.320 0.000 0.930 88 N CB 1.253 39.660 38.487 -0.133 0.000 1.152 88 N HN 0.618 nan 8.380 nan 0.000 0.505 89 T N 4.096 118.393 114.554 -0.429 0.000 2.921 89 T HA 0.551 4.907 4.350 0.010 0.000 0.297 89 T C -0.165 174.391 174.700 -0.239 0.000 1.013 89 T CA -0.393 61.480 62.100 -0.378 0.000 0.990 89 T CB 1.110 69.680 68.868 -0.496 0.000 1.023 89 T HN 0.320 nan 8.240 nan 0.000 0.447 90 I N 3.106 123.558 120.570 -0.197 0.000 2.533 90 I HA 0.394 4.570 4.170 0.010 0.000 0.290 90 I C -1.239 174.788 176.117 -0.150 0.000 1.056 90 I CA -1.068 60.107 61.300 -0.208 0.000 1.057 90 I CB 2.018 39.874 38.000 -0.241 0.000 1.240 90 I HN 0.291 nan 8.210 nan 0.000 0.423 91 L N 6.817 127.939 121.223 -0.170 0.000 2.257 91 L HA 0.315 4.662 4.340 0.010 0.000 0.290 91 L C -0.858 175.998 176.870 -0.025 0.000 1.044 91 L CA -0.077 54.729 54.840 -0.058 0.000 0.810 91 L CB 0.002 42.029 42.059 -0.054 0.000 1.193 91 L HN 0.321 nan 8.230 nan 0.000 0.425 92 Y N 5.513 125.833 120.300 0.033 0.000 2.434 92 Y HA 0.358 4.915 4.550 0.011 0.000 0.341 92 Y C -1.831 174.154 175.900 0.142 0.000 0.965 92 Y CA -2.248 55.778 58.100 -0.123 0.000 1.205 92 Y CB 0.701 38.988 38.460 -0.289 0.000 1.121 92 Y HN 0.471 nan 8.280 nan 0.000 0.507 93 P HA 0.072 nan 4.420 nan 0.000 0.274 93 P C -0.586 176.774 177.300 0.100 0.000 1.237 93 P CA -0.550 62.559 63.100 0.015 0.000 0.793 93 P CB 1.205 32.840 31.700 -0.107 0.000 0.977 94 K N 0.228 120.610 120.400 -0.030 0.000 2.397 94 K HA 0.122 4.449 4.320 0.010 0.000 0.265 94 K C 0.980 177.595 176.600 0.025 0.000 0.982 94 K CA 0.441 56.746 56.287 0.030 0.000 0.931 94 K CB -0.060 32.434 32.500 -0.009 0.000 0.943 94 K HN 0.557 nan 8.250 nan 0.000 0.501 95 T N -2.334 112.228 114.554 0.014 0.000 2.881 95 T HA 0.495 4.852 4.350 0.010 0.000 0.278 95 T C 0.996 175.654 174.700 -0.069 0.000 0.982 95 T CA -0.110 61.960 62.100 -0.050 0.000 0.989 95 T CB 1.514 70.315 68.868 -0.112 0.000 1.058 95 T HN 0.791 nan 8.240 nan 0.000 0.529 96 G N -0.563 108.183 108.800 -0.091 0.000 2.159 96 G HA2 0.021 3.988 3.960 0.010 0.000 0.227 96 G HA3 0.021 3.988 3.960 0.010 0.000 0.227 96 G C 0.526 175.383 174.900 -0.071 0.000 0.986 96 G CA 0.021 45.076 45.100 -0.076 0.000 0.651 96 G HN 1.497 nan 8.290 nan 0.000 0.523 97 A N -0.233 122.540 122.820 -0.079 0.000 2.508 97 A HA 0.576 4.902 4.320 0.010 0.000 0.250 97 A C 1.022 178.573 177.584 -0.055 0.000 1.208 97 A CA 1.571 53.566 52.037 -0.070 0.000 0.960 97 A CB 0.214 19.161 19.000 -0.089 0.000 1.099 97 A HN 1.292 nan 8.150 nan 0.000 0.542 98 D N -0.782 119.576 120.400 -0.071 0.000 2.837 98 D HA -0.146 4.500 4.640 0.010 0.000 0.230 98 D C -0.321 175.961 176.300 -0.030 0.000 1.152 98 D CA 0.714 54.689 54.000 -0.041 0.000 0.736 98 D CB -1.777 39.026 40.800 0.006 0.000 1.084 98 D HN 0.482 nan 8.370 nan 0.000 0.429 99 L N 0.053 121.212 121.223 -0.108 0.000 2.395 99 L HA 0.489 4.836 4.340 0.010 0.000 0.269 99 L C -1.437 175.276 176.870 -0.262 0.000 1.133 99 L CA -1.663 53.110 54.840 -0.112 0.000 0.812 99 L CB 0.640 42.659 42.059 -0.067 0.000 1.125 99 L HN -0.030 nan 8.230 nan 0.000 0.452 100 P HA 0.109 nan 4.420 nan 0.000 0.276 100 P C -0.688 176.580 177.300 -0.053 0.000 1.244 100 P CA -0.634 62.278 63.100 -0.314 0.000 0.801 100 P CB 0.795 32.290 31.700 -0.341 0.000 1.006 101 C N 0.983 120.126 119.300 -0.262 0.000 2.649 101 C HA 0.279 4.745 4.460 0.010 0.000 0.377 101 C C 0.595 175.409 174.990 -0.294 0.000 1.321 101 C CA 0.114 58.943 59.018 -0.315 0.000 2.368 101 C CB -1.156 26.122 27.740 -0.770 0.000 2.597 101 C HN 0.495 nan 8.230 nan 0.000 0.678 102 F N 1.275 120.881 119.950 -0.575 0.000 2.402 102 F HA 0.605 5.138 4.527 0.010 0.000 0.355 102 F C 0.413 175.986 175.800 -0.378 0.000 1.123 102 F CA -0.205 57.385 58.000 -0.683 0.000 1.021 102 F CB 0.402 38.733 39.000 -1.115 0.000 1.160 102 F HN 0.650 nan 8.300 nan 0.000 0.451 109 F N 1.058 121.068 119.950 0.100 0.000 2.622 109 F HA 0.156 4.689 4.527 0.010 0.000 0.288 109 F C 0.963 176.812 175.800 0.081 0.000 1.120 109 F CA 0.396 58.446 58.000 0.084 0.000 1.423 109 F CB 1.282 40.317 39.000 0.059 0.000 1.127 109 F HN 0.593 nan 8.300 nan 0.000 0.588 110 S N -1.965 113.872 115.700 0.229 0.000 2.636 110 S HA 0.175 4.651 4.470 0.010 0.000 0.268 110 S C -0.253 174.402 174.600 0.091 0.000 1.159 110 S CA -0.882 57.404 58.200 0.144 0.000 0.815 110 S CB 1.023 64.306 63.200 0.138 0.000 1.130 110 S HN 0.028 nan 8.310 nan 0.000 0.471 111 D N 0.932 121.368 120.400 0.061 0.000 2.378 111 D HA -0.025 4.621 4.640 0.010 0.000 0.222 111 D C 1.280 177.602 176.300 0.037 0.000 0.980 111 D CA 1.056 55.076 54.000 0.033 0.000 0.907 111 D CB 0.063 40.877 40.800 0.022 0.000 0.899 111 D HN 0.696 nan 8.370 nan 0.000 0.527 112 K N 0.367 120.803 120.400 0.060 0.000 2.380 112 K HA 0.132 4.459 4.320 0.010 0.000 0.198 112 K C 0.782 177.438 176.600 0.093 0.000 1.070 112 K CA -0.246 56.078 56.287 0.063 0.000 1.040 112 K CB 0.980 33.513 32.500 0.055 0.000 0.903 112 K HN -0.184 nan 8.250 nan 0.000 0.549 113 K N 1.795 122.273 120.400 0.130 0.000 2.502 113 K HA 0.332 4.658 4.320 0.010 0.000 0.254 113 K C -1.742 174.999 176.600 0.235 0.000 0.947 113 K CA -0.625 55.778 56.287 0.192 0.000 0.834 113 K CB 2.082 34.710 32.500 0.215 0.000 1.112 113 K HN -0.074 nan 8.250 nan 0.000 0.427 114 V N 5.966 126.005 119.914 0.208 0.000 2.709 114 V HA 0.509 4.635 4.120 0.010 0.000 0.308 114 V C -0.577 175.582 176.094 0.109 0.000 1.062 114 V CA -0.821 61.585 62.300 0.176 0.000 0.901 114 V CB 1.931 33.842 31.823 0.146 0.000 1.003 114 V HN 0.704 nan 8.190 nan 0.000 0.425 115 I N 5.231 125.812 120.570 0.017 0.000 2.436 115 I HA 0.526 4.702 4.170 0.010 0.000 0.289 115 I C -0.775 175.231 176.117 -0.184 0.000 1.010 115 I CA -0.447 60.697 61.300 -0.260 0.000 1.098 115 I CB 1.987 39.782 38.000 -0.342 0.000 1.266 115 I HN 0.396 nan 8.210 nan 0.000 0.434 116 I N 6.709 127.162 120.570 -0.194 0.000 2.339 116 I HA 0.425 4.601 4.170 0.010 0.000 0.290 116 I C -0.645 175.349 176.117 -0.204 0.000 0.994 116 I CA -0.710 60.494 61.300 -0.159 0.000 1.191 116 I CB 1.861 39.879 38.000 0.030 0.000 1.343 116 I HN 0.220 nan 8.210 nan 0.000 0.458 117 V N 7.513 127.320 119.914 -0.178 0.000 2.588 117 V HA 0.573 4.699 4.120 0.010 0.000 0.304 117 V C -0.695 175.385 176.094 -0.024 0.000 1.042 117 V CA -0.648 61.558 62.300 -0.156 0.000 0.877 117 V CB 1.586 33.352 31.823 -0.095 0.000 0.996 117 V HN 0.590 nan 8.190 nan 0.000 0.425 118 F N 1.261 121.190 119.950 -0.033 0.000 2.631 118 F HA 0.976 5.508 4.527 0.009 0.000 0.308 118 F C -1.058 174.670 175.800 -0.119 0.000 1.097 118 F CA -0.807 57.089 58.000 -0.173 0.000 0.952 118 F CB 2.023 40.928 39.000 -0.159 0.000 1.307 118 F HN 0.433 nan 8.300 nan 0.000 0.450 119 D N 0.301 120.632 120.400 -0.115 0.000 2.683 119 D HA 0.367 5.013 4.640 0.010 0.000 0.246 119 D C -1.809 174.385 176.300 -0.177 0.000 1.238 119 D CA -0.667 53.372 54.000 0.065 0.000 0.759 119 D CB 1.836 42.828 40.800 0.321 0.000 1.349 119 D HN 0.385 nan 8.370 nan 0.000 0.426 120 F N 1.501 121.663 119.950 0.353 0.000 2.471 120 F HA 0.299 4.831 4.527 0.009 0.000 0.365 120 F C 0.950 176.780 175.800 0.049 0.000 1.095 120 F CA 0.046 58.165 58.000 0.198 0.000 1.174 120 F CB 0.678 39.911 39.000 0.389 0.000 1.105 120 F HN -0.051 nan 8.300 nan 0.000 0.535 121 Q N 3.258 123.034 119.800 -0.039 0.000 2.462 121 Q HA 0.129 4.475 4.340 0.010 0.000 0.247 121 Q C -0.496 175.317 176.000 -0.311 0.000 1.044 121 Q CA -0.496 55.178 55.803 -0.214 0.000 0.803 121 Q CB 1.159 29.653 28.738 -0.407 0.000 1.190 121 Q HN 0.549 nan 8.270 nan 0.000 0.507 122 H N 4.691 123.679 119.070 -0.136 0.000 2.722 122 H HA 0.076 4.638 4.556 0.010 0.000 0.328 122 H C -1.602 173.744 175.328 0.029 0.000 1.067 122 H CA -1.575 54.423 56.048 -0.083 0.000 1.447 122 H CB 1.402 31.216 29.762 0.088 0.000 1.469 122 H HN 0.408 nan 8.280 nan 0.000 0.544 123 P HA -0.097 nan 4.420 nan 0.000 0.221 123 P C 0.569 178.066 177.300 0.328 0.000 1.150 123 P CA 0.672 63.797 63.100 0.041 0.000 0.800 123 P CB 0.399 31.988 31.700 -0.185 0.000 0.787 124 R N 1.654 122.425 120.500 0.451 0.000 2.351 124 R HA 0.052 4.398 4.340 0.010 0.000 0.318 124 R C 0.064 176.465 176.300 0.168 0.000 1.055 124 R CA -0.156 56.120 56.100 0.294 0.000 0.968 124 R CB -0.029 30.380 30.300 0.181 0.000 0.974 124 R HN -0.025 nan 8.270 nan 0.000 0.439 125 E N 3.793 124.066 120.200 0.121 0.000 2.558 125 E HA -0.139 4.217 4.350 0.010 0.000 0.255 125 E C -0.267 176.279 176.600 -0.090 0.000 0.968 125 E CA 0.961 57.312 56.400 -0.081 0.000 0.939 125 E CB 0.271 30.016 29.700 0.074 0.000 0.921 125 E HN 0.515 nan 8.360 nan 0.000 0.477 126 K N 1.986 122.263 120.400 -0.205 0.000 3.130 126 K HA -0.296 4.030 4.320 0.010 0.000 0.282 126 K C -0.819 175.776 176.600 -0.008 0.000 1.145 126 K CA 0.745 56.977 56.287 -0.091 0.000 0.831 126 K CB -1.717 30.763 32.500 -0.033 0.000 1.226 126 K HN 0.573 nan 8.250 nan 0.000 0.478 127 Y N 1.162 121.380 120.300 -0.138 0.000 2.327 127 Y HA 0.373 4.929 4.550 0.011 0.000 0.336 127 Y C -0.210 175.645 175.900 -0.076 0.000 1.035 127 Y CA -1.531 56.496 58.100 -0.122 0.000 1.165 127 Y CB 0.759 39.093 38.460 -0.209 0.000 1.181 127 Y HN 0.107 nan 8.280 nan 0.000 0.494 128 L N 8.996 129.814 121.223 -0.675 0.000 2.312 128 L HA 0.318 4.664 4.340 0.010 0.000 0.287 128 L C -1.273 175.129 176.870 -0.780 0.000 1.091 128 L CA -0.064 54.461 54.840 -0.526 0.000 0.846 128 L CB -0.754 41.138 42.059 -0.279 0.000 1.219 128 L HN 0.616 nan 8.230 nan 0.000 0.439 129 F N 4.735 124.327 119.950 -0.596 0.000 2.377 129 F HA 0.730 5.264 4.527 0.011 0.000 0.328 129 F C 0.210 175.924 175.800 -0.142 0.000 1.094 129 F CA 0.146 57.932 58.000 -0.357 0.000 1.093 129 F CB 1.424 40.414 39.000 -0.017 0.000 1.214 129 F HN 0.620 nan 8.300 nan 0.000 0.518 130 S N 3.131 118.197 115.700 -1.056 0.000 2.565 130 S HA 0.751 5.227 4.470 0.010 0.000 0.269 130 S C -2.016 172.042 174.600 -0.903 0.000 1.153 130 S CA -0.911 56.870 58.200 -0.697 0.000 0.835 130 S CB 1.445 64.440 63.200 -0.343 0.000 1.122 130 S HN 0.566 nan 8.310 nan 0.000 0.462 131 V N 2.224 121.828 119.914 -0.516 0.000 2.380 131 V HA 0.422 4.549 4.120 0.010 0.000 0.286 131 V C -0.645 175.321 176.094 -0.212 0.000 1.015 131 V CA -0.539 61.525 62.300 -0.394 0.000 0.834 131 V CB 1.133 32.721 31.823 -0.393 0.000 1.009 131 V HN 1.015 nan 8.190 nan 0.000 0.428 132 D N 3.618 123.914 120.400 -0.173 0.000 2.425 132 D HA 0.467 5.113 4.640 0.010 0.000 0.247 132 D C 1.152 177.412 176.300 -0.067 0.000 1.147 132 D CA 1.930 55.870 54.000 -0.101 0.000 0.879 132 D CB 1.297 42.044 40.800 -0.089 0.000 1.179 132 D HN 0.892 nan 8.370 nan 0.000 0.456 133 G N 2.349 111.130 108.800 -0.032 0.000 2.218 133 G HA2 -0.189 3.777 3.960 0.010 0.000 0.216 133 G HA3 -0.189 3.777 3.960 0.010 0.000 0.216 133 G C -0.140 174.770 174.900 0.016 0.000 0.994 133 G CA -0.020 45.077 45.100 -0.006 0.000 0.637 133 G HN 0.477 nan 8.290 nan 0.000 0.505 134 L N 1.761 122.983 121.223 -0.002 0.000 2.375 134 L HA 0.691 5.037 4.340 0.010 0.000 0.268 134 L C -1.776 175.177 176.870 0.139 0.000 1.058 134 L CA -2.252 52.608 54.840 0.034 0.000 0.803 134 L CB 0.585 42.553 42.059 -0.152 0.000 1.212 134 L HN -0.126 nan 8.230 nan 0.000 0.451 135 P HA 0.156 nan 4.420 nan 0.000 0.267 135 P C -1.108 176.348 177.300 0.260 0.000 1.200 135 P CA -0.142 63.139 63.100 0.301 0.000 0.772 135 P CB 0.439 32.429 31.700 0.482 0.000 0.855 136 E N 0.653 120.953 120.200 0.168 0.000 2.244 136 E HA 0.449 4.805 4.350 0.010 0.000 0.266 136 E C -0.998 175.651 176.600 0.083 0.000 0.914 136 E CA -0.652 55.821 56.400 0.122 0.000 0.794 136 E CB 1.597 31.339 29.700 0.069 0.000 1.210 136 E HN 0.344 nan 8.360 nan 0.000 0.414 137 D N 1.578 122.014 120.400 0.060 0.000 2.575 137 D HA 0.045 4.691 4.640 0.010 0.000 0.250 137 D C -0.601 175.695 176.300 -0.007 0.000 1.279 137 D CA -0.479 53.528 54.000 0.012 0.000 0.925 137 D CB 1.145 41.931 40.800 -0.023 0.000 1.261 137 D HN 0.465 nan 8.370 nan 0.000 0.567 138 D N 2.559 122.940 120.400 -0.032 0.000 2.349 138 D HA 0.141 4.787 4.640 0.010 0.000 0.224 138 D C 1.392 177.638 176.300 -0.090 0.000 1.029 138 D CA 0.602 54.571 54.000 -0.052 0.000 0.879 138 D CB -0.015 40.750 40.800 -0.058 0.000 0.906 138 D HN 0.662 nan 8.370 nan 0.000 0.528 139 G N 0.721 109.452 108.800 -0.116 0.000 2.157 139 G HA2 -0.358 3.609 3.960 0.010 0.000 0.239 139 G HA3 -0.358 3.609 3.960 0.010 0.000 0.239 139 G C 1.055 175.814 174.900 -0.234 0.000 0.982 139 G CA 0.332 45.341 45.100 -0.151 0.000 0.650 139 G HN 0.413 nan 8.290 nan 0.000 0.527 140 K N -0.992 119.179 120.400 -0.382 0.000 2.113 140 K HA -0.101 4.225 4.320 0.010 0.000 0.208 140 K C 1.246 177.446 176.600 -0.666 0.000 1.047 140 K CA 1.792 57.681 56.287 -0.663 0.000 0.928 140 K CB -0.159 31.621 32.500 -1.201 0.000 0.716 140 K HN 0.583 nan 8.250 nan 0.000 0.446 141 Y N 0.000 120.254 120.300 -0.076 0.000 2.636 141 Y HA 0.220 4.776 4.550 0.009 0.000 0.260 141 Y C 0.290 176.139 175.900 -0.085 0.000 1.177 141 Y CA -0.540 57.514 58.100 -0.077 0.000 1.209 141 Y CB 0.319 38.734 38.460 -0.075 0.000 1.166 141 Y HN -0.217 nan 8.280 nan 0.000 0.531 142 R N -0.290 120.175 120.500 -0.059 0.000 2.500 142 R HA 0.135 4.482 4.340 0.010 0.000 0.277 142 R C 0.724 176.930 176.300 -0.156 0.000 1.026 142 R CA -0.527 55.482 56.100 -0.152 0.000 1.058 142 R CB 0.412 30.536 30.300 -0.293 0.000 1.078 142 R HN 0.215 nan 8.270 nan 0.000 0.509 143 F N 1.523 121.242 119.950 -0.386 0.000 2.293 143 F HA -0.047 4.486 4.527 0.010 0.000 0.300 143 F C 0.219 175.962 175.800 -0.095 0.000 1.086 143 F CA 0.844 58.716 58.000 -0.213 0.000 1.375 143 F CB 0.220 39.157 39.000 -0.104 0.000 1.045 143 F HN 0.474 nan 8.300 nan 0.000 0.516 144 F N -2.339 117.606 119.950 -0.009 0.000 2.754 144 F HA 0.595 5.128 4.527 0.011 0.000 0.320 144 F C 0.004 175.804 175.800 -0.000 0.000 1.156 144 F CA -1.767 56.207 58.000 -0.044 0.000 0.950 144 F CB 0.088 39.108 39.000 0.034 0.000 1.388 144 F HN -0.423 nan 8.300 nan 0.000 0.485 148 N N 1.084 119.792 118.700 0.013 0.000 2.696 148 N HA 0.354 5.100 4.740 0.010 0.000 0.246 148 N C 0.751 176.017 175.510 -0.406 0.000 1.057 148 N CA -0.567 52.311 53.050 -0.286 0.000 0.867 148 N CB -0.032 38.303 38.487 -0.253 0.000 1.141 148 N HN 0.254 nan 8.380 nan 0.000 0.517 149 H N 0.179 119.186 119.070 -0.106 0.000 3.395 149 H HA -0.227 4.335 4.556 0.010 0.000 0.222 149 H C -0.819 174.345 175.328 -0.274 0.000 1.099 149 H CA 1.089 57.052 56.048 -0.141 0.000 1.182 149 H CB -1.773 27.895 29.762 -0.156 0.000 1.188 149 H HN 0.367 nan 8.280 nan 0.000 0.317 150 F N 0.571 120.663 119.950 0.236 0.000 2.563 150 F HA 0.453 4.986 4.527 0.010 0.000 0.316 150 F C 0.789 176.716 175.800 0.212 0.000 1.076 150 F CA -0.221 57.936 58.000 0.262 0.000 0.921 150 F CB 1.765 40.946 39.000 0.301 0.000 1.209 150 F HN 0.050 nan 8.300 nan 0.000 0.462 151 S N 1.246 117.216 115.700 0.450 0.000 2.730 151 S HA 0.393 4.870 4.470 0.010 0.000 0.284 151 S C 0.804 175.558 174.600 0.255 0.000 1.153 151 S CA -0.761 57.656 58.200 0.361 0.000 0.995 151 S CB 1.352 64.882 63.200 0.550 0.000 1.058 151 S HN 0.698 nan 8.310 nan 0.000 0.552 152 K N 0.560 121.046 120.400 0.144 0.000 2.281 152 K HA -0.097 4.229 4.320 0.010 0.000 0.203 152 K C 0.635 177.327 176.600 0.153 0.000 1.046 152 K CA 1.636 57.977 56.287 0.090 0.000 0.938 152 K CB -0.565 31.938 32.500 0.005 0.000 0.737 152 K HN 0.637 nan 8.250 nan 0.000 0.458 153 N N 0.660 119.518 118.700 0.262 0.000 2.235 153 N HA 0.118 4.864 4.740 0.010 0.000 0.209 153 N C 0.039 175.846 175.510 0.494 0.000 1.122 153 N CA -0.179 53.097 53.050 0.377 0.000 0.845 153 N CB 0.363 39.090 38.487 0.400 0.000 1.004 153 N HN 0.110 nan 8.380 nan 0.000 0.499 154 I N 1.365 122.148 120.570 0.355 0.000 2.906 154 I HA -0.168 4.008 4.170 0.010 0.000 0.301 154 I C -0.708 175.475 176.117 0.109 0.000 1.221 154 I CA 0.589 62.045 61.300 0.260 0.000 1.435 154 I CB 0.211 38.310 38.000 0.165 0.000 1.345 154 I HN 0.058 nan 8.210 nan 0.000 0.558 155 F N 8.033 127.844 119.950 -0.231 0.000 2.347 155 F HA 0.487 5.019 4.527 0.009 0.000 0.366 155 F C -0.911 174.550 175.800 -0.565 0.000 1.107 155 F CA -0.468 57.222 58.000 -0.516 0.000 1.058 155 F CB 0.987 39.293 39.000 -1.158 0.000 1.236 155 F HN 0.062 nan 8.300 nan 0.000 0.456 156 V N 6.620 126.110 119.914 -0.706 0.000 2.487 156 V HA 0.674 4.800 4.120 0.010 0.000 0.298 156 V C -0.514 175.235 176.094 -0.574 0.000 1.028 156 V CA -0.772 61.221 62.300 -0.512 0.000 0.860 156 V CB 1.733 33.374 31.823 -0.303 0.000 0.991 156 V HN 0.552 nan 8.190 nan 0.000 0.427 157 R N 2.739 122.956 120.500 -0.472 0.000 2.771 157 R HA 0.572 4.919 4.340 0.010 0.000 0.274 157 R C -1.799 174.392 176.300 -0.181 0.000 0.987 157 R CA -0.756 55.153 56.100 -0.319 0.000 0.908 157 R CB 2.422 32.387 30.300 -0.557 0.000 1.213 157 R HN 0.663 nan 8.270 nan 0.000 0.468 158 Y N 0.497 120.781 120.300 -0.026 0.000 2.364 158 Y HA 0.504 5.060 4.550 0.010 0.000 0.340 158 Y C 0.595 176.559 175.900 0.106 0.000 0.975 158 Y CA -0.321 57.807 58.100 0.046 0.000 1.089 158 Y CB 1.689 40.157 38.460 0.013 0.000 1.192 158 Y HN 0.775 nan 8.280 nan 0.000 0.454 159 C N -0.007 119.439 119.300 0.242 0.000 3.293 159 C HA 0.647 5.113 4.460 0.010 0.000 0.362 159 C C -1.414 173.666 174.990 0.151 0.000 1.539 159 C CA -1.619 57.523 59.018 0.207 0.000 1.201 159 C CB 1.396 29.291 27.740 0.258 0.000 1.770 159 C HN 0.797 nan 8.230 nan 0.000 0.440 160 K N 0.713 121.177 120.400 0.106 0.000 2.098 160 K HA 0.424 4.750 4.320 0.010 0.000 0.258 160 K C -1.957 174.656 176.600 0.022 0.000 0.973 160 K CA -1.364 54.960 56.287 0.063 0.000 0.898 160 K CB 1.345 33.871 32.500 0.043 0.000 1.057 160 K HN 0.373 nan 8.250 nan 0.000 0.447 161 P HA -0.243 nan 4.420 nan 0.000 0.217 161 P C 0.197 177.428 177.300 -0.115 0.000 1.151 161 P CA 1.614 64.648 63.100 -0.110 0.000 0.849 161 P CB 0.033 31.669 31.700 -0.106 0.000 0.787 162 D N -1.234 119.129 120.400 -0.062 0.000 2.363 162 D HA -0.113 4.533 4.640 0.010 0.000 0.226 162 D C 1.115 177.392 176.300 -0.038 0.000 1.020 162 D CA 0.646 54.614 54.000 -0.054 0.000 0.892 162 D CB -0.626 40.154 40.800 -0.034 0.000 0.900 162 D HN 0.262 nan 8.370 nan 0.000 0.531 163 E N 0.013 120.201 120.200 -0.021 0.000 2.498 163 E HA 0.033 4.389 4.350 0.010 0.000 0.203 163 E C 1.971 178.574 176.600 0.004 0.000 1.013 163 E CA 0.117 56.509 56.400 -0.012 0.000 0.927 163 E CB 0.840 30.550 29.700 0.017 0.000 1.012 163 E HN 0.355 nan 8.360 nan 0.000 0.482 164 V N -0.660 119.275 119.914 0.036 0.000 2.407 164 V HA -0.199 3.927 4.120 0.010 0.000 0.248 164 V C 1.370 177.639 176.094 0.293 0.000 1.055 164 V CA 1.667 64.077 62.300 0.183 0.000 1.049 164 V CB -0.227 31.618 31.823 0.037 0.000 0.662 164 V HN 0.032 nan 8.190 nan 0.000 0.455 165 D N 0.842 121.326 120.400 0.141 0.000 2.378 165 D HA -0.104 4.542 4.640 0.010 0.000 0.227 165 D C 2.301 178.588 176.300 -0.022 0.000 1.012 165 D CA 1.279 55.330 54.000 0.085 0.000 0.905 165 D CB -0.103 40.701 40.800 0.006 0.000 0.895 165 D HN 0.896 nan 8.370 nan 0.000 0.532 166 Q N -0.275 119.445 119.800 -0.133 0.000 2.364 166 Q HA -0.174 4.172 4.340 0.010 0.000 0.207 166 Q C 0.616 176.438 176.000 -0.297 0.000 0.970 166 Q CA 1.123 56.760 55.803 -0.276 0.000 0.888 166 Q CB -0.255 28.230 28.738 -0.422 0.000 0.951 166 Q HN 0.309 nan 8.270 nan 0.000 0.469 167 Y N -0.244 120.200 120.300 0.241 0.000 2.524 167 Y HA 0.182 4.738 4.550 0.009 0.000 0.266 167 Y C 1.317 177.302 175.900 0.142 0.000 1.180 167 Y CA -0.641 57.620 58.100 0.268 0.000 1.244 167 Y CB 0.249 38.985 38.460 0.459 0.000 1.125 167 Y HN 0.112 nan 8.280 nan 0.000 0.524 168 L N 0.378 121.629 121.223 0.047 0.000 2.093 168 L HA -0.150 4.197 4.340 0.010 0.000 0.208 168 L C 1.660 178.494 176.870 -0.059 0.000 1.085 168 L CA 1.930 56.620 54.840 -0.251 0.000 0.755 168 L CB -0.346 41.500 42.059 -0.354 0.000 0.904 168 L HN 0.086 nan 8.230 nan 0.000 0.435 169 D N -1.121 119.284 120.400 0.008 0.000 2.117 169 D HA -0.155 4.491 4.640 0.010 0.000 0.197 169 D C 2.026 178.374 176.300 0.080 0.000 0.987 169 D CA 1.830 55.850 54.000 0.033 0.000 0.829 169 D CB -0.242 40.586 40.800 0.046 0.000 0.961 169 D HN 0.362 nan 8.370 nan 0.000 0.460 170 T N 0.844 115.478 114.554 0.133 0.000 2.684 170 T HA -0.179 4.177 4.350 0.010 0.000 0.267 170 T C 1.727 176.512 174.700 0.141 0.000 1.036 170 T CA 0.772 62.969 62.100 0.162 0.000 1.148 170 T CB -0.535 68.372 68.868 0.065 0.000 0.863 170 T HN 0.106 nan 8.240 nan 0.000 0.436 171 F N 2.151 121.990 119.950 -0.186 0.000 2.126 171 F HA -0.118 4.414 4.527 0.009 0.000 0.299 171 F C 2.127 177.777 175.800 -0.249 0.000 1.096 171 F CA 1.371 59.047 58.000 -0.541 0.000 1.255 171 F CB -0.228 38.404 39.000 -0.613 0.000 0.997 171 F HN 0.019 nan 8.300 nan 0.000 0.479 172 K N -0.282 120.042 120.400 -0.126 0.000 2.148 172 K HA -0.159 4.167 4.320 0.010 0.000 0.204 172 K C 1.920 178.457 176.600 -0.104 0.000 1.050 172 K CA 1.345 57.528 56.287 -0.174 0.000 0.942 172 K CB -0.465 31.984 32.500 -0.085 0.000 0.724 172 K HN 0.290 nan 8.250 nan 0.000 0.446 173 L N 0.135 121.376 121.223 0.031 0.000 2.027 173 L HA -0.162 4.185 4.340 0.010 0.000 0.206 173 L C 1.841 178.796 176.870 0.143 0.000 1.074 173 L CA 1.746 56.645 54.840 0.099 0.000 0.745 173 L CB -0.561 41.601 42.059 0.171 0.000 0.898 173 L HN 0.093 nan 8.230 nan 0.000 0.433 174 Y N -0.232 120.047 120.300 -0.035 0.000 2.165 174 Y HA -0.235 4.321 4.550 0.009 0.000 0.286 174 Y C 2.494 178.244 175.900 -0.250 0.000 1.155 174 Y CA 1.722 59.822 58.100 0.001 0.000 1.164 174 Y CB -0.787 37.679 38.460 0.010 0.000 0.978 174 Y HN 0.143 nan 8.280 nan 0.000 0.513 175 L N -1.131 119.862 121.223 -0.383 0.000 2.042 175 L HA -0.265 4.082 4.340 0.010 0.000 0.210 175 L C 2.310 179.085 176.870 -0.158 0.000 1.076 175 L CA 1.834 56.408 54.840 -0.443 0.000 0.749 175 L CB -0.924 40.805 42.059 -0.550 0.000 0.893 175 L HN 0.212 nan 8.230 nan 0.000 0.432 176 T N -0.764 113.719 114.554 -0.118 0.000 2.708 176 T HA -0.153 4.203 4.350 0.010 0.000 0.266 176 T C 1.945 176.654 174.700 0.016 0.000 1.037 176 T CA 1.029 63.087 62.100 -0.071 0.000 1.146 176 T CB -0.039 68.799 68.868 -0.050 0.000 0.865 176 T HN 0.126 nan 8.240 nan 0.000 0.435 177 K N 0.441 120.898 120.400 0.094 0.000 2.097 177 K HA 0.005 4.331 4.320 0.010 0.000 0.205 177 K C 1.971 178.724 176.600 0.255 0.000 1.050 177 K CA 0.969 57.341 56.287 0.141 0.000 0.938 177 K CB -0.648 31.945 32.500 0.155 0.000 0.718 177 K HN 0.417 nan 8.250 nan 0.000 0.442 178 Y N 2.236 122.669 120.300 0.222 0.000 2.163 178 Y HA -0.168 4.388 4.550 0.009 0.000 0.288 178 Y C 2.433 178.522 175.900 0.315 0.000 1.136 178 Y CA 1.544 59.839 58.100 0.326 0.000 1.147 178 Y CB -0.189 38.413 38.460 0.236 0.000 0.987 178 Y HN 0.015 nan 8.280 nan 0.000 0.509 179 K N 0.755 121.312 120.400 0.261 0.000 2.063 179 K HA -0.189 4.137 4.320 0.010 0.000 0.208 179 K C 0.772 177.376 176.600 0.007 0.000 1.048 179 K CA 1.306 57.643 56.287 0.083 0.000 0.928 179 K CB -0.265 32.086 32.500 -0.248 0.000 0.713 179 K HN 0.382 nan 8.250 nan 0.000 0.442 183 D N 1.681 121.946 120.400 -0.226 0.000 2.149 183 D HA -0.109 4.537 4.640 0.010 0.000 0.201 183 D C 1.634 177.823 176.300 -0.185 0.000 0.972 183 D CA 1.620 55.497 54.000 -0.206 0.000 0.835 183 D CB -0.153 40.609 40.800 -0.063 0.000 0.966 183 D HN 0.333 nan 8.370 nan 0.000 0.476 184 N N 0.518 119.134 118.700 -0.140 0.000 2.188 184 N HA -0.099 4.647 4.740 0.010 0.000 0.184 184 N C 1.252 176.691 175.510 -0.118 0.000 1.018 184 N CA 1.164 54.153 53.050 -0.101 0.000 0.858 184 N CB 0.049 38.493 38.487 -0.071 0.000 0.989 184 N HN 0.067 nan 8.380 nan 0.000 0.426 185 N N 0.388 118.991 118.700 -0.162 0.000 2.387 185 N HA 0.011 4.757 4.740 0.010 0.000 0.176 185 N C -0.416 174.985 175.510 -0.181 0.000 1.022 185 N CA 0.380 53.340 53.050 -0.151 0.000 0.883 185 N CB 0.135 38.535 38.487 -0.144 0.000 1.019 185 N HN 0.194 nan 8.380 nan 0.000 0.435 186 K N 1.049 121.257 120.400 -0.319 0.000 3.419 186 K HA -0.110 4.216 4.320 0.010 0.000 0.272 186 K C -2.530 173.993 176.600 -0.129 0.000 0.973 186 K CA 0.026 56.114 56.287 -0.332 0.000 0.749 186 K CB -1.220 31.196 32.500 -0.139 0.000 1.403 186 K HN 0.366 nan 8.250 nan 0.000 0.456 187 P HA -0.016 nan 4.420 nan 0.000 0.269 187 P C 0.612 177.900 177.300 -0.021 0.000 1.209 187 P CA 0.060 63.109 63.100 -0.085 0.000 0.776 187 P CB 1.162 32.792 31.700 -0.115 0.000 0.876 188 V N -1.357 118.548 119.914 -0.015 0.000 3.398 188 V HA 0.397 4.524 4.120 0.010 0.000 0.298 188 V C 0.797 176.888 176.094 -0.005 0.000 1.496 188 V CA 0.273 62.576 62.300 0.004 0.000 1.044 188 V CB -0.055 31.773 31.823 0.009 0.000 0.880 188 V HN 0.561 nan 8.190 nan 0.000 0.443 189 G N 0.708 109.497 108.800 -0.018 0.000 2.483 189 G HA2 0.476 4.443 3.960 0.010 0.000 0.248 189 G HA3 0.476 4.443 3.960 0.010 0.000 0.248 189 G C 0.074 174.966 174.900 -0.013 0.000 1.248 189 G CA -0.149 44.937 45.100 -0.024 0.000 0.838 189 G HN 0.539 nan 8.290 nan 0.000 0.566 190 E N 0.435 120.622 120.200 -0.023 0.000 2.989 190 E HA 0.025 4.381 4.350 0.010 0.000 0.207 190 E C -0.734 175.830 176.600 -0.060 0.000 0.989 190 E CA -0.354 56.033 56.400 -0.022 0.000 1.186 190 E CB 0.797 30.491 29.700 -0.010 0.000 1.141 190 E HN 0.411 nan 8.360 nan 0.000 0.454 191 D N 1.839 122.190 120.400 -0.082 0.000 2.453 191 D HA -0.016 4.630 4.640 0.010 0.000 0.223 191 D C 1.378 177.564 176.300 -0.189 0.000 1.183 191 D CA 0.039 53.966 54.000 -0.122 0.000 0.933 191 D CB 0.795 41.520 40.800 -0.125 0.000 1.038 191 D HN 0.134 nan 8.370 nan 0.000 0.513 192 T N -0.604 113.804 114.554 -0.244 0.000 2.929 192 T HA -0.216 4.140 4.350 0.010 0.000 0.271 192 T C 1.813 176.332 174.700 -0.301 0.000 1.085 192 T CA 1.597 63.407 62.100 -0.483 0.000 1.125 192 T CB -0.533 67.893 68.868 -0.738 0.000 0.874 192 T HN 0.371 nan 8.240 nan 0.000 0.494 193 T N 0.077 114.523 114.554 -0.180 0.000 2.929 193 T HA -0.025 4.331 4.350 0.010 0.000 0.271 193 T C 1.893 176.514 174.700 -0.131 0.000 1.085 193 T CA 0.788 62.828 62.100 -0.100 0.000 1.125 193 T CB -1.046 67.782 68.868 -0.067 0.000 0.874 193 T HN 0.262 nan 8.240 nan 0.000 0.494 194 V N 0.464 120.214 119.914 -0.272 0.000 2.439 194 V HA -0.178 3.948 4.120 0.010 0.000 0.253 194 V C 1.921 177.760 176.094 -0.424 0.000 1.074 194 V CA 1.650 63.690 62.300 -0.433 0.000 1.076 194 V CB -0.901 30.486 31.823 -0.728 0.000 0.664 194 V HN 0.623 nan 8.190 nan 0.000 0.461 195 Y N -1.178 119.149 120.300 0.044 0.000 2.457 195 Y HA 0.189 4.745 4.550 0.010 0.000 0.263 195 Y C 2.359 178.410 175.900 0.251 0.000 1.164 195 Y CA 0.407 58.641 58.100 0.224 0.000 1.274 195 Y CB -0.208 38.517 38.460 0.442 0.000 1.097 195 Y HN 0.174 nan 8.280 nan 0.000 0.523 196 S N 0.364 116.197 115.700 0.222 0.000 2.356 196 S HA -0.191 4.285 4.470 0.010 0.000 0.223 196 S C 1.725 176.407 174.600 0.136 0.000 1.032 196 S CA 2.023 60.325 58.200 0.171 0.000 1.005 196 S CB -0.176 63.080 63.200 0.094 0.000 0.867 196 S HN 0.396 nan 8.310 nan 0.000 0.449 197 D N 0.307 120.784 120.400 0.127 0.000 2.117 197 D HA -0.062 4.584 4.640 0.010 0.000 0.197 197 D C 1.559 177.869 176.300 0.018 0.000 0.987 197 D CA 1.009 55.079 54.000 0.117 0.000 0.829 197 D CB -0.551 40.359 40.800 0.183 0.000 0.961 197 D HN 0.513 nan 8.370 nan 0.000 0.460 198 F N 1.937 121.764 119.950 -0.204 0.000 2.075 198 F HA -0.173 4.361 4.527 0.011 0.000 0.297 198 F C 1.729 177.409 175.800 -0.200 0.000 1.113 198 F CA 1.404 59.100 58.000 -0.506 0.000 1.218 198 F CB -0.257 38.613 39.000 -0.217 0.000 0.984 198 F HN -0.218 nan 8.300 nan 0.000 0.472 199 D N -0.416 119.900 120.400 -0.141 0.000 2.178 199 D HA -0.123 4.523 4.640 0.010 0.000 0.201 199 D C 2.312 178.446 176.300 -0.277 0.000 0.980 199 D CA 1.757 55.629 54.000 -0.213 0.000 0.842 199 D CB -0.519 40.366 40.800 0.142 0.000 0.948 199 D HN 0.306 nan 8.370 nan 0.000 0.472 200 T N -0.043 114.431 114.554 -0.133 0.000 2.737 200 T HA -0.148 4.208 4.350 0.010 0.000 0.265 200 T C 1.068 175.668 174.700 -0.167 0.000 1.038 200 T CA 0.632 62.672 62.100 -0.101 0.000 1.144 200 T CB -0.371 68.493 68.868 -0.005 0.000 0.866 200 T HN 0.196 nan 8.240 nan 0.000 0.434 204 E N 1.224 121.213 120.200 -0.352 0.000 2.479 204 E HA 0.284 4.640 4.350 0.010 0.000 0.193 204 E C 1.479 177.882 176.600 -0.329 0.000 1.049 204 E CA 0.063 56.300 56.400 -0.272 0.000 0.870 204 E CB 0.510 30.065 29.700 -0.242 0.000 0.944 204 E HN 0.335 nan 8.360 nan 0.000 0.492 205 L N 0.878 121.843 121.223 -0.430 0.000 2.051 205 L HA 0.069 4.415 4.340 0.010 0.000 0.202 205 L C 0.398 177.162 176.870 -0.177 0.000 1.097 205 L CA 1.297 55.877 54.840 -0.432 0.000 0.762 205 L CB 0.090 41.828 42.059 -0.536 0.000 0.913 205 L HN -0.194 nan 8.230 nan 0.000 0.447 206 D N 0.213 120.561 120.400 -0.086 0.000 2.312 206 D HA 0.262 4.909 4.640 0.010 0.000 0.248 206 D C -1.991 174.342 176.300 0.055 0.000 1.086 206 D CA -1.512 52.504 54.000 0.026 0.000 0.948 206 D CB 0.435 41.283 40.800 0.081 0.000 1.162 206 D HN 0.209 nan 8.370 nan 0.000 0.446 207 P HA 0.072 nan 4.420 nan 0.000 0.220 207 P C 0.672 178.077 177.300 0.174 0.000 1.778 207 P CA -0.026 63.141 63.100 0.111 0.000 0.912 207 P CB 0.067 31.826 31.700 0.098 0.000 1.861 208 V N 0.596 120.628 119.914 0.197 0.000 2.358 208 V HA -0.227 3.899 4.120 0.010 0.000 0.246 208 V C 2.801 179.100 176.094 0.341 0.000 1.047 208 V CA 1.769 64.245 62.300 0.294 0.000 1.035 208 V CB -0.974 31.043 31.823 0.324 0.000 0.658 208 V HN 0.234 nan 8.190 nan 0.000 0.452 209 R N 1.159 121.816 120.500 0.262 0.000 2.096 209 R HA -0.146 4.200 4.340 0.010 0.000 0.240 209 R C 2.252 178.683 176.300 0.219 0.000 1.139 209 R CA 2.135 58.377 56.100 0.238 0.000 0.952 209 R CB -1.274 29.128 30.300 0.169 0.000 0.854 209 R HN 0.481 nan 8.270 nan 0.000 0.436 210 G N -0.892 108.025 108.800 0.196 0.000 2.404 210 G HA2 -0.258 3.708 3.960 0.010 0.000 0.215 210 G HA3 -0.258 3.708 3.960 0.010 0.000 0.215 210 G C 0.595 175.608 174.900 0.190 0.000 1.174 210 G CA 0.760 45.958 45.100 0.163 0.000 0.780 210 G HN 0.434 nan 8.290 nan 0.000 0.537 214 N N 1.408 120.082 118.700 -0.043 0.000 2.094 214 N HA -0.177 4.569 4.740 0.010 0.000 0.191 214 N C 1.296 176.674 175.510 -0.220 0.000 1.023 214 N CA 1.650 54.631 53.050 -0.115 0.000 0.857 214 N CB 0.135 38.551 38.487 -0.119 0.000 1.013 214 N HN 0.233 nan 8.380 nan 0.000 0.426 215 K N -1.354 118.845 120.400 -0.335 0.000 2.166 215 K HA 0.028 4.355 4.320 0.010 0.000 0.201 215 K C 0.893 177.020 176.600 -0.788 0.000 1.052 215 K CA 0.873 56.774 56.287 -0.643 0.000 0.969 215 K CB 0.196 32.137 32.500 -0.933 0.000 0.761 215 K HN 0.145 nan 8.250 nan 0.000 0.459 216 F N -0.663 119.216 119.950 -0.119 0.000 2.784 216 F HA 0.306 4.839 4.527 0.010 0.000 0.323 216 F C 0.610 176.295 175.800 -0.193 0.000 1.085 216 F CA 0.062 57.971 58.000 -0.151 0.000 1.196 216 F CB 1.540 40.463 39.000 -0.128 0.000 1.053 216 F HN 0.037 nan 8.300 nan 0.000 0.578 217 G N 0.997 109.800 108.800 0.005 0.000 2.555 217 G HA2 -0.163 3.803 3.960 0.010 0.000 0.686 217 G HA3 -0.163 3.803 3.960 0.010 0.000 0.686 217 G C 0.105 175.009 174.900 0.007 0.000 1.275 217 G CA -0.148 44.935 45.100 -0.028 0.000 0.871 217 G HN 0.099 nan 8.290 nan 0.000 0.603 218 E N 0.054 120.256 120.200 0.003 0.000 2.028 218 E HA 0.050 4.406 4.350 0.010 0.000 0.191 218 E C 2.641 179.268 176.600 0.044 0.000 0.988 218 E CA 2.891 59.311 56.400 0.033 0.000 0.799 218 E CB -0.960 28.753 29.700 0.023 0.000 0.755 218 E HN 1.234 nan 8.360 nan 0.000 0.447 219 G N 0.377 109.182 108.800 0.008 0.000 2.440 219 G HA2 -0.315 3.651 3.960 0.010 0.000 0.218 219 G HA3 -0.315 3.651 3.960 0.010 0.000 0.218 219 G C 1.774 176.695 174.900 0.035 0.000 1.154 219 G CA 0.989 46.099 45.100 0.016 0.000 0.767 219 G HN 0.224 nan 8.290 nan 0.000 0.552 220 R N -0.024 120.433 120.500 -0.071 0.000 2.075 220 R HA 0.015 4.362 4.340 0.010 0.000 0.232 220 R C 2.958 179.399 176.300 0.235 0.000 1.126 220 R CA 1.220 57.220 56.100 -0.166 0.000 0.963 220 R CB -0.414 29.437 30.300 -0.748 0.000 0.858 220 R HN 0.405 nan 8.270 nan 0.000 0.435 221 S N 0.755 116.582 115.700 0.212 0.000 2.348 221 S HA -0.202 4.274 4.470 0.010 0.000 0.221 221 S C 1.980 176.788 174.600 0.346 0.000 1.033 221 S CA 1.358 59.752 58.200 0.323 0.000 1.010 221 S CB -0.148 63.194 63.200 0.238 0.000 0.891 221 S HN 0.276 nan 8.310 nan 0.000 0.442 222 E N 1.087 121.433 120.200 0.243 0.000 2.058 222 E HA -0.138 4.218 4.350 0.010 0.000 0.194 222 E C 2.166 178.914 176.600 0.247 0.000 0.997 222 E CA 1.469 57.993 56.400 0.207 0.000 0.801 222 E CB -0.601 29.187 29.700 0.146 0.000 0.746 222 E HN 0.563 nan 8.360 nan 0.000 0.450 223 A N 0.467 123.484 122.820 0.327 0.000 1.930 223 A HA -0.156 4.171 4.320 0.010 0.000 0.217 223 A C 2.111 179.981 177.584 0.477 0.000 1.175 223 A CA 1.286 53.581 52.037 0.431 0.000 0.627 223 A CB -0.925 18.404 19.000 0.549 0.000 0.815 223 A HN 0.425 nan 8.150 nan 0.000 0.443 224 F N 0.818 121.022 119.950 0.424 0.000 2.126 224 F HA -0.161 4.372 4.527 0.010 0.000 0.299 224 F C 2.149 177.956 175.800 0.011 0.000 1.096 224 F CA 2.007 60.127 58.000 0.198 0.000 1.255 224 F CB -0.310 38.865 39.000 0.292 0.000 0.997 224 F HN 0.032 nan 8.300 nan 0.000 0.479 225 V N 0.630 120.576 119.914 0.053 0.000 2.323 225 V HA -0.248 3.878 4.120 0.010 0.000 0.244 225 V C 1.960 177.991 176.094 -0.106 0.000 1.041 225 V CA 2.172 64.424 62.300 -0.079 0.000 1.025 225 V CB -0.676 31.230 31.823 0.138 0.000 0.656 225 V HN 0.357 nan 8.190 nan 0.000 0.451 226 N N -0.315 118.378 118.700 -0.011 0.000 2.405 226 N HA -0.023 4.723 4.740 0.010 0.000 0.175 226 N C 0.957 176.429 175.510 -0.063 0.000 1.051 226 N CA 0.826 53.872 53.050 -0.006 0.000 0.899 226 N CB 0.172 38.692 38.487 0.055 0.000 1.000 226 N HN 0.480 nan 8.380 nan 0.000 0.451 227 D N -1.277 119.075 120.400 -0.079 0.000 2.449 227 D HA 0.093 4.740 4.640 0.010 0.000 0.210 227 D C 0.865 176.905 176.300 -0.435 0.000 1.094 227 D CA -0.041 53.901 54.000 -0.097 0.000 0.846 227 D CB 0.403 41.323 40.800 0.199 0.000 1.003 227 D HN 0.131 nan 8.370 nan 0.000 0.504 228 F N 0.445 119.862 119.950 -0.889 0.000 2.522 228 F HA 0.251 4.784 4.527 0.010 0.000 0.275 228 F C 1.711 176.899 175.800 -1.021 0.000 0.890 228 F CA 0.141 57.383 58.000 -1.262 0.000 1.157 228 F CB -0.136 37.750 39.000 -1.856 0.000 1.117 228 F HN -0.278 nan 8.300 nan 0.000 0.787 229 L N -0.497 120.070 121.223 -1.093 0.000 2.005 229 L HA -0.093 4.254 4.340 0.010 0.000 0.207 229 L C 0.086 176.128 176.870 -1.381 0.000 1.072 229 L CA 1.341 55.318 54.840 -1.439 0.000 0.744 229 L CB -0.364 40.664 42.059 -1.718 0.000 0.895 229 L HN 0.083 nan 8.230 nan 0.000 0.433 230 F N -1.235 118.440 119.950 -0.458 0.000 2.584 230 F HA 0.169 4.701 4.527 0.010 0.000 0.328 230 F C 1.063 176.678 175.800 -0.309 0.000 1.407 230 F CA -0.679 57.115 58.000 -0.344 0.000 1.145 230 F CB 0.191 39.023 39.000 -0.280 0.000 1.440 230 F HN -0.135 nan 8.300 nan 0.000 0.580 231 S N -1.665 113.821 115.700 -0.357 0.000 2.575 231 S HA 0.014 4.490 4.470 0.010 0.000 0.215 231 S C 0.891 175.422 174.600 -0.116 0.000 0.966 231 S CA 0.299 58.326 58.200 -0.288 0.000 0.911 231 S CB -0.380 62.553 63.200 -0.446 0.000 0.780 231 S HN 0.359 nan 8.310 nan 0.000 0.514 232 Y N 2.447 122.706 120.300 -0.069 0.000 2.461 232 Y HA 0.431 4.987 4.550 0.010 0.000 0.277 232 Y C 1.109 177.034 175.900 0.043 0.000 1.182 232 Y CA -1.454 56.643 58.100 -0.006 0.000 1.276 232 Y CB -0.523 37.967 38.460 0.050 0.000 1.087 232 Y HN 0.245 nan 8.280 nan 0.000 0.519 233 K N 0.000 120.498 120.400 0.164 0.000 2.780 233 K HA 0.000 4.326 4.320 0.010 0.000 0.191 233 K CA 0.000 56.350 56.287 0.105 0.000 0.838 233 K CB 0.000 32.535 32.500 0.058 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543