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 2hln_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAXXXXX XXXXXXXXXX XXGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.505 175.510 -0.008 0.000 1.280 3 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 3 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 4 L N 1.177 122.394 121.223 -0.010 0.000 2.322 4 L HA 0.608 4.948 4.340 0.000 0.000 0.269 4 L C -2.067 174.793 176.870 -0.017 0.000 1.012 4 L CA -1.716 53.116 54.840 -0.015 0.000 0.815 4 L CB 1.700 43.750 42.059 -0.016 0.000 1.295 4 L HN 0.468 nan 8.230 nan 0.000 0.438 5 P HA 0.091 nan 4.420 nan 0.000 0.272 5 P C -1.334 175.952 177.300 -0.023 0.000 1.230 5 P CA -0.367 62.720 63.100 -0.022 0.000 0.788 5 P CB 0.380 32.065 31.700 -0.025 0.000 0.949 6 N N 1.759 120.446 118.700 -0.021 0.000 2.437 6 N HA 0.317 5.057 4.740 0.000 0.000 0.259 6 N C -0.691 174.803 175.510 -0.027 0.000 0.983 6 N CA -0.135 52.901 53.050 -0.022 0.000 0.937 6 N CB 0.382 38.859 38.487 -0.018 0.000 1.122 6 N HN 0.214 nan 8.380 nan 0.000 0.499 7 I N 2.066 122.618 120.570 -0.031 0.000 2.474 7 I HA 0.371 4.541 4.170 0.000 0.000 0.294 7 I C -0.122 175.973 176.117 -0.038 0.000 1.005 7 I CA -0.907 60.370 61.300 -0.038 0.000 1.113 7 I CB 1.803 39.774 38.000 -0.047 0.000 1.289 7 I HN 0.029 nan 8.210 nan 0.000 0.436 8 V N 6.828 126.717 119.914 -0.042 0.000 2.384 8 V HA 0.432 4.552 4.120 0.000 0.000 0.287 8 V C 0.281 176.342 176.094 -0.056 0.000 1.020 8 V CA -0.562 61.712 62.300 -0.043 0.000 0.850 8 V CB 1.852 33.652 31.823 -0.039 0.000 0.987 8 V HN 0.420 nan 8.190 nan 0.000 0.436 9 I N 6.223 126.762 120.570 -0.051 0.000 2.312 9 I HA 0.315 4.485 4.170 0.000 0.000 0.291 9 I C -0.379 175.702 176.117 -0.060 0.000 1.031 9 I CA -0.174 61.090 61.300 -0.060 0.000 1.293 9 I CB 0.919 38.891 38.000 -0.046 0.000 1.403 9 I HN 0.374 nan 8.210 nan 0.000 0.484 10 L N 7.016 128.188 121.223 -0.084 0.000 2.262 10 L HA 0.538 4.878 4.340 0.000 0.000 0.288 10 L C 0.428 177.258 176.870 -0.067 0.000 1.035 10 L CA -0.429 54.365 54.840 -0.076 0.000 0.820 10 L CB 1.188 43.188 42.059 -0.098 0.000 1.204 10 L HN 0.624 nan 8.230 nan 0.000 0.424 11 A N 1.789 124.585 122.820 -0.040 0.000 2.331 11 A HA 0.563 4.883 4.320 0.000 0.000 0.283 11 A C 0.814 178.388 177.584 -0.017 0.000 1.142 11 A CA -0.079 51.943 52.037 -0.025 0.000 0.812 11 A CB 0.620 19.608 19.000 -0.020 0.000 1.074 11 A HN 0.813 nan 8.150 nan 0.000 0.497 12 T N -1.092 113.458 114.554 -0.007 0.000 3.016 12 T HA 0.549 4.899 4.350 0.000 0.000 0.271 12 T C 0.858 175.528 174.700 -0.051 0.000 0.968 12 T CA 0.982 63.075 62.100 -0.012 0.000 0.891 12 T CB -0.108 68.786 68.868 0.043 0.000 1.149 12 T HN 2.430 nan 8.240 nan 0.000 0.524 13 G N 0.033 108.806 108.800 -0.046 0.000 2.236 13 G HA2 0.465 4.425 3.960 0.000 0.000 0.231 13 G HA3 0.465 4.425 3.960 0.000 0.000 0.231 13 G C 0.068 174.937 174.900 -0.051 0.000 1.334 13 G CA 0.000 45.066 45.100 -0.056 0.000 1.137 13 G HN 1.854 nan 8.290 nan 0.000 0.482 14 G N -2.625 106.140 108.800 -0.058 0.000 2.707 14 G HA2 0.305 4.265 3.960 0.000 0.000 0.686 14 G HA3 0.305 4.265 3.960 0.000 0.000 0.686 14 G C 0.699 175.597 174.900 -0.004 0.000 1.315 14 G CA 0.928 46.011 45.100 -0.028 0.000 0.832 14 G HN 2.120 nan 8.290 nan 0.000 0.573 15 T N -0.155 114.407 114.554 0.013 0.000 3.118 15 T HA 0.111 4.461 4.350 0.000 0.000 0.260 15 T C 2.406 177.118 174.700 0.020 0.000 1.139 15 T CA 1.462 63.571 62.100 0.015 0.000 1.085 15 T CB -0.369 68.512 68.868 0.022 0.000 0.934 15 T HN 0.667 nan 8.240 nan 0.000 0.518 16 I N 0.640 121.226 120.570 0.026 0.000 2.567 16 I HA 0.105 4.275 4.170 0.000 0.000 0.257 16 I C 1.101 177.228 176.117 0.017 0.000 1.184 16 I CA 0.255 61.571 61.300 0.027 0.000 1.451 16 I CB -0.272 37.749 38.000 0.035 0.000 1.089 16 I HN 0.258 nan 8.210 nan 0.000 0.441 36 V N 0.469 120.378 119.914 -0.009 0.000 3.354 36 V HA 0.111 4.231 4.120 0.000 0.000 0.258 36 V C 1.845 177.934 176.094 -0.008 0.000 1.159 36 V CA 1.806 64.100 62.300 -0.010 0.000 1.125 36 V CB 0.104 31.918 31.823 -0.015 0.000 0.774 36 V HN 0.689 nan 8.190 nan 0.000 0.464 37 E N 0.051 120.247 120.200 -0.007 0.000 2.216 37 E HA -0.088 4.262 4.350 0.000 0.000 0.192 37 E C 2.109 178.708 176.600 -0.002 0.000 0.988 37 E CA 1.502 57.898 56.400 -0.005 0.000 0.834 37 E CB -0.326 29.371 29.700 -0.005 0.000 0.772 37 E HN 0.604 nan 8.360 nan 0.000 0.479 38 T N 1.726 116.279 114.554 -0.001 0.000 2.985 38 T HA 0.034 4.384 4.350 0.000 0.000 0.266 38 T C 2.122 176.824 174.700 0.004 0.000 1.076 38 T CA 0.279 62.380 62.100 0.001 0.000 1.135 38 T CB -0.052 68.817 68.868 0.001 0.000 0.890 38 T HN 0.071 nan 8.240 nan 0.000 0.480 39 L N 0.674 121.899 121.223 0.003 0.000 2.042 39 L HA -0.063 4.277 4.340 0.000 0.000 0.210 39 L C 2.281 179.157 176.870 0.010 0.000 1.076 39 L CA 1.406 56.250 54.840 0.007 0.000 0.749 39 L CB -0.656 41.405 42.059 0.003 0.000 0.893 39 L HN 0.293 nan 8.230 nan 0.000 0.432 40 I N -0.909 119.665 120.570 0.006 0.000 2.830 40 I HA -0.180 3.990 4.170 0.000 0.000 0.263 40 I C 2.374 178.498 176.117 0.012 0.000 1.230 40 I CA 0.473 61.778 61.300 0.009 0.000 1.480 40 I CB -0.275 37.726 38.000 0.002 0.000 1.095 40 I HN 0.355 nan 8.210 nan 0.000 0.455 41 Q N 0.992 120.797 119.800 0.010 0.000 2.163 41 Q HA 0.067 4.407 4.340 0.000 0.000 0.198 41 Q C 2.476 178.482 176.000 0.011 0.000 0.954 41 Q CA 1.437 57.245 55.803 0.009 0.000 0.851 41 Q CB -0.343 28.398 28.738 0.005 0.000 0.928 41 Q HN 0.504 nan 8.270 nan 0.000 0.459 42 A N 0.709 123.536 122.820 0.012 0.000 2.066 42 A HA 0.051 4.371 4.320 0.000 0.000 0.218 42 A C 1.009 178.603 177.584 0.017 0.000 1.157 42 A CA 0.560 52.605 52.037 0.012 0.000 0.670 42 A CB 0.283 19.290 19.000 0.012 0.000 0.804 42 A HN 0.119 nan 8.150 nan 0.000 0.453 43 V N 1.388 121.319 119.914 0.028 0.000 2.276 43 V HA 0.206 4.326 4.120 0.000 0.000 0.268 43 V C -1.870 174.255 176.094 0.053 0.000 1.032 43 V CA -0.921 61.406 62.300 0.045 0.000 0.810 43 V CB 1.246 33.115 31.823 0.076 0.000 1.060 43 V HN 0.277 nan 8.190 nan 0.000 0.446 44 P HA -0.043 nan 4.420 nan 0.000 0.230 44 P C 0.907 178.244 177.300 0.061 0.000 1.158 44 P CA 0.721 63.844 63.100 0.038 0.000 0.769 44 P CB 0.649 32.362 31.700 0.021 0.000 0.807 45 E N -0.118 120.136 120.200 0.090 0.000 2.338 45 E HA -0.033 4.317 4.350 0.000 0.000 0.197 45 E C 1.960 178.706 176.600 0.243 0.000 1.007 45 E CA 0.489 56.985 56.400 0.160 0.000 0.849 45 E CB -0.910 28.859 29.700 0.115 0.000 0.774 45 E HN 0.288 nan 8.360 nan 0.000 0.506 46 L N 0.463 121.787 121.223 0.169 0.000 2.201 46 L HA -0.148 4.193 4.340 0.000 0.000 0.212 46 L C 1.905 178.790 176.870 0.025 0.000 1.105 46 L CA 1.059 55.941 54.840 0.070 0.000 0.775 46 L CB -0.306 41.778 42.059 0.041 0.000 0.913 46 L HN 0.080 nan 8.230 nan 0.000 0.440 47 K N -0.223 120.201 120.400 0.039 0.000 2.280 47 K HA -0.141 4.179 4.320 0.000 0.000 0.202 47 K C 1.972 178.583 176.600 0.017 0.000 1.047 47 K CA 1.776 58.075 56.287 0.020 0.000 0.942 47 K CB -0.257 32.256 32.500 0.022 0.000 0.739 47 K HN 0.470 nan 8.250 nan 0.000 0.457 48 T N -1.674 112.901 114.554 0.036 0.000 3.081 48 T HA 0.112 4.462 4.350 0.000 0.000 0.255 48 T C 1.707 176.408 174.700 0.002 0.000 1.113 48 T CA 0.219 62.337 62.100 0.031 0.000 1.082 48 T CB 0.016 68.923 68.868 0.065 0.000 0.939 48 T HN 0.040 nan 8.240 nan 0.000 0.506 49 L N 0.296 121.500 121.223 -0.031 0.000 2.200 49 L HA 0.618 4.958 4.340 0.000 0.000 0.200 49 L C 1.287 178.116 176.870 -0.067 0.000 1.072 49 L CA 0.465 55.252 54.840 -0.088 0.000 0.787 49 L CB -0.169 41.770 42.059 -0.201 0.000 0.957 49 L HN 0.470 nan 8.230 nan 0.000 0.459 50 A N -1.139 121.649 122.820 -0.052 0.000 2.566 50 A HA 0.456 4.776 4.320 0.000 0.000 0.290 50 A C -1.486 176.080 177.584 -0.029 0.000 1.071 50 A CA -0.737 51.275 52.037 -0.041 0.000 0.658 50 A CB 0.733 19.702 19.000 -0.052 0.000 1.285 50 A HN 0.033 nan 8.150 nan 0.000 0.427 51 N N 0.848 119.533 118.700 -0.024 0.000 2.430 51 N HA 0.472 5.212 4.740 0.000 0.000 0.265 51 N C -0.914 174.583 175.510 -0.022 0.000 1.100 51 N CA 0.318 53.357 53.050 -0.019 0.000 0.961 51 N CB 0.702 39.180 38.487 -0.016 0.000 1.075 51 N HN 0.531 nan 8.380 nan 0.000 0.478 52 I N 1.830 122.388 120.570 -0.020 0.000 2.441 52 I HA 0.338 4.508 4.170 0.000 0.000 0.295 52 I C 0.268 176.374 176.117 -0.019 0.000 0.994 52 I CA -0.600 60.686 61.300 -0.022 0.000 1.144 52 I CB 1.486 39.473 38.000 -0.022 0.000 1.314 52 I HN 0.113 nan 8.210 nan 0.000 0.445 53 K N 3.423 123.810 120.400 -0.022 0.000 2.375 53 K HA 0.741 5.061 4.320 0.000 0.000 0.249 53 K C -0.490 176.096 176.600 -0.023 0.000 0.942 53 K CA -0.766 55.510 56.287 -0.019 0.000 0.806 53 K CB 2.700 35.189 32.500 -0.018 0.000 1.227 53 K HN 0.791 nan 8.250 nan 0.000 0.430 54 G N 1.179 109.967 108.800 -0.020 0.000 2.524 54 G HA2 0.551 4.511 3.960 0.000 0.000 0.310 54 G HA3 0.551 4.511 3.960 0.000 0.000 0.310 54 G C -1.228 173.659 174.900 -0.021 0.000 1.279 54 G CA -0.380 44.707 45.100 -0.023 0.000 0.974 54 G HN 0.520 nan 8.290 nan 0.000 0.484 55 E N -0.232 119.953 120.200 -0.025 0.000 2.367 55 E HA 0.323 4.673 4.350 0.000 0.000 0.273 55 E C -1.309 175.277 176.600 -0.023 0.000 0.903 55 E CA -0.860 55.526 56.400 -0.023 0.000 0.764 55 E CB 2.783 32.468 29.700 -0.024 0.000 1.252 55 E HN 0.331 nan 8.360 nan 0.000 0.446 56 Q N 1.920 121.708 119.800 -0.019 0.000 2.509 56 Q HA 0.214 4.554 4.340 0.000 0.000 0.236 56 Q C -0.224 175.765 176.000 -0.018 0.000 1.073 56 Q CA -0.048 55.744 55.803 -0.018 0.000 0.867 56 Q CB 0.993 29.722 28.738 -0.015 0.000 1.181 56 Q HN 0.471 nan 8.270 nan 0.000 0.526 57 V N 1.543 121.445 119.914 -0.020 0.000 2.379 57 V HA 0.157 4.277 4.120 0.000 0.000 0.245 57 V C 0.699 176.784 176.094 -0.015 0.000 1.044 57 V CA 1.583 63.873 62.300 -0.017 0.000 1.036 57 V CB -0.399 31.413 31.823 -0.018 0.000 0.664 57 V HN 0.740 nan 8.190 nan 0.000 0.453 58 A N -1.476 121.335 122.820 -0.016 0.000 2.588 58 A HA 0.746 5.066 4.320 0.000 0.000 0.290 58 A C -0.382 177.188 177.584 -0.023 0.000 1.136 58 A CA 0.190 52.216 52.037 -0.019 0.000 0.681 58 A CB 1.758 20.746 19.000 -0.020 0.000 1.282 58 A HN 0.012 nan 8.150 nan 0.000 0.421 59 S N 0.423 116.107 115.700 -0.026 0.000 2.486 59 S HA 0.545 5.015 4.470 0.000 0.000 0.144 59 S C -0.685 173.896 174.600 -0.032 0.000 1.542 59 S CA -0.169 58.014 58.200 -0.028 0.000 1.262 59 S CB -1.051 62.137 63.200 -0.020 0.000 1.462 59 S HN 1.217 nan 8.310 nan 0.000 0.381 60 I N -1.029 119.513 120.570 -0.046 0.000 3.074 60 I HA 0.911 5.081 4.170 0.000 0.000 0.310 60 I C 0.362 176.436 176.117 -0.071 0.000 1.153 60 I CA -1.482 59.788 61.300 -0.049 0.000 0.993 60 I CB 1.368 39.340 38.000 -0.045 0.000 1.237 60 I HN 0.298 nan 8.210 nan 0.000 0.443 61 G N 0.687 109.451 108.800 -0.059 0.000 2.467 61 G HA2 0.245 4.205 3.960 0.000 0.000 0.257 61 G HA3 0.245 4.205 3.960 0.000 0.000 0.257 61 G C 0.637 175.483 174.900 -0.091 0.000 1.227 61 G CA 0.092 45.153 45.100 -0.065 0.000 0.835 61 G HN 0.814 nan 8.290 nan 0.000 0.556 62 S N 0.398 116.025 115.700 -0.120 0.000 2.400 62 S HA -0.162 4.308 4.470 0.000 0.000 0.232 62 S C 2.281 176.865 174.600 -0.027 0.000 1.025 62 S CA 1.923 60.041 58.200 -0.136 0.000 0.993 62 S CB -0.232 62.921 63.200 -0.079 0.000 0.808 62 S HN 0.772 nan 8.310 nan 0.000 0.478 63 E N 0.928 121.120 120.200 -0.014 0.000 2.204 63 E HA -0.131 4.219 4.350 0.000 0.000 0.195 63 E C 0.803 177.400 176.600 -0.005 0.000 0.990 63 E CA 1.063 57.463 56.400 0.000 0.000 0.821 63 E CB -0.638 29.059 29.700 -0.004 0.000 0.750 63 E HN 0.483 nan 8.360 nan 0.000 0.477 64 N N 0.394 119.083 118.700 -0.018 0.000 2.235 64 N HA 0.090 4.830 4.740 0.000 0.000 0.209 64 N C -0.055 175.444 175.510 -0.018 0.000 1.122 64 N CA -0.201 52.839 53.050 -0.017 0.000 0.845 64 N CB 0.082 38.557 38.487 -0.021 0.000 1.004 64 N HN 0.183 nan 8.380 nan 0.000 0.499 65 M N 1.761 121.353 119.600 -0.015 0.000 2.238 65 M HA 0.062 4.542 4.480 0.000 0.000 0.350 65 M C 0.277 176.578 176.300 0.003 0.000 1.321 65 M CA 0.022 55.320 55.300 -0.002 0.000 1.097 65 M CB 0.220 32.848 32.600 0.047 0.000 1.713 65 M HN 0.145 nan 8.290 nan 0.000 0.455 66 T N 0.847 115.392 114.554 -0.014 0.000 2.926 66 T HA 0.444 4.794 4.350 0.000 0.000 0.289 66 T C 0.728 175.397 174.700 -0.052 0.000 1.054 66 T CA -0.364 61.724 62.100 -0.019 0.000 1.015 66 T CB 1.280 70.140 68.868 -0.014 0.000 1.167 66 T HN 0.614 nan 8.240 nan 0.000 0.526 67 S N 0.500 116.178 115.700 -0.037 0.000 2.383 67 S HA -0.183 4.287 4.470 0.000 0.000 0.229 67 S C 1.697 176.251 174.600 -0.077 0.000 1.030 67 S CA 2.120 60.287 58.200 -0.055 0.000 1.002 67 S CB -1.032 62.184 63.200 0.026 0.000 0.829 67 S HN 0.862 nan 8.310 nan 0.000 0.467 68 D N 0.670 121.047 120.400 -0.039 0.000 2.178 68 D HA -0.087 4.553 4.640 0.000 0.000 0.201 68 D C 1.920 178.188 176.300 -0.053 0.000 0.980 68 D CA 1.174 55.156 54.000 -0.030 0.000 0.842 68 D CB -0.587 40.206 40.800 -0.012 0.000 0.948 68 D HN 0.455 nan 8.370 nan 0.000 0.472 69 V N 1.060 120.933 119.914 -0.068 0.000 2.591 69 V HA -0.124 3.996 4.120 0.000 0.000 0.249 69 V C 2.780 178.802 176.094 -0.121 0.000 1.053 69 V CA 0.680 62.939 62.300 -0.068 0.000 1.068 69 V CB -0.466 31.331 31.823 -0.043 0.000 0.689 69 V HN 0.161 nan 8.190 nan 0.000 0.462 70 L N -0.618 120.461 121.223 -0.240 0.000 2.131 70 L HA -0.148 4.192 4.340 0.000 0.000 0.210 70 L C 2.354 178.966 176.870 -0.430 0.000 1.092 70 L CA 1.317 55.861 54.840 -0.495 0.000 0.759 70 L CB -0.452 40.980 42.059 -1.046 0.000 0.903 70 L HN 0.323 nan 8.230 nan 0.000 0.435 71 L N -0.949 120.139 121.223 -0.224 0.000 2.027 71 L HA -0.171 4.169 4.340 0.000 0.000 0.206 71 L C 2.621 179.485 176.870 -0.010 0.000 1.074 71 L CA 1.429 56.252 54.840 -0.028 0.000 0.745 71 L CB -0.800 41.273 42.059 0.023 0.000 0.898 71 L HN 0.216 nan 8.230 nan 0.000 0.433 72 T N 0.294 114.829 114.554 -0.032 0.000 2.746 72 T HA -0.209 4.141 4.350 0.000 0.000 0.267 72 T C 1.810 176.503 174.700 -0.012 0.000 1.039 72 T CA 1.469 63.560 62.100 -0.015 0.000 1.142 72 T CB -0.277 68.579 68.868 -0.020 0.000 0.866 72 T HN 0.117 nan 8.240 nan 0.000 0.444 73 L N 1.058 122.264 121.223 -0.028 0.000 2.017 73 L HA 0.006 4.346 4.340 0.000 0.000 0.208 73 L C 2.639 179.520 176.870 0.017 0.000 1.073 73 L CA 1.927 56.760 54.840 -0.011 0.000 0.745 73 L CB -1.042 41.013 42.059 -0.006 0.000 0.894 73 L HN 0.196 nan 8.230 nan 0.000 0.432 74 S N -0.838 114.888 115.700 0.042 0.000 2.370 74 S HA -0.238 4.232 4.470 0.000 0.000 0.226 74 S C 2.062 176.708 174.600 0.076 0.000 1.033 74 S CA 1.700 59.967 58.200 0.111 0.000 1.011 74 S CB -0.232 63.114 63.200 0.243 0.000 0.852 74 S HN 0.549 nan 8.310 nan 0.000 0.457 75 K N 0.208 120.643 120.400 0.058 0.000 2.057 75 K HA -0.042 4.279 4.320 0.000 0.000 0.206 75 K C 2.461 179.075 176.600 0.023 0.000 1.050 75 K CA 1.292 57.603 56.287 0.040 0.000 0.935 75 K CB -0.199 32.321 32.500 0.033 0.000 0.715 75 K HN 0.125 nan 8.250 nan 0.000 0.439 76 R N 1.272 121.781 120.500 0.014 0.000 2.092 76 R HA -0.061 4.279 4.340 0.000 0.000 0.231 76 R C 1.886 178.185 176.300 -0.001 0.000 1.119 76 R CA 1.140 57.241 56.100 0.002 0.000 0.970 76 R CB -0.658 29.638 30.300 -0.007 0.000 0.864 76 R HN -0.029 nan 8.270 nan 0.000 0.440 77 V N 1.474 121.390 119.914 0.003 0.000 2.295 77 V HA -0.242 3.878 4.120 0.000 0.000 0.246 77 V C 1.763 177.862 176.094 0.008 0.000 1.049 77 V CA 2.107 64.406 62.300 -0.002 0.000 1.024 77 V CB -0.619 31.207 31.823 0.006 0.000 0.648 77 V HN 0.377 nan 8.190 nan 0.000 0.447 78 N N 0.016 118.729 118.700 0.021 0.000 2.223 78 N HA -0.151 4.589 4.740 0.000 0.000 0.185 78 N C 1.829 177.346 175.510 0.011 0.000 1.016 78 N CA 1.266 54.328 53.050 0.020 0.000 0.863 78 N CB -0.187 38.318 38.487 0.028 0.000 0.983 78 N HN 0.616 nan 8.380 nan 0.000 0.429 79 E N 0.491 120.696 120.200 0.008 0.000 2.072 79 E HA -0.043 4.307 4.350 0.000 0.000 0.191 79 E C 2.021 178.620 176.600 -0.001 0.000 0.985 79 E CA 0.548 56.950 56.400 0.004 0.000 0.801 79 E CB -0.040 29.662 29.700 0.003 0.000 0.750 79 E HN 0.278 nan 8.360 nan 0.000 0.452 80 L N 0.664 121.884 121.223 -0.004 0.000 2.027 80 L HA -0.166 4.174 4.340 0.000 0.000 0.206 80 L C 2.417 179.282 176.870 -0.008 0.000 1.074 80 L CA 0.869 55.704 54.840 -0.009 0.000 0.745 80 L CB -0.310 41.739 42.059 -0.017 0.000 0.898 80 L HN 0.161 nan 8.230 nan 0.000 0.433 81 L N -0.406 120.814 121.223 -0.005 0.000 2.275 81 L HA -0.129 4.211 4.340 0.000 0.000 0.215 81 L C 2.665 179.535 176.870 -0.001 0.000 1.119 81 L CA 0.733 55.571 54.840 -0.003 0.000 0.790 81 L CB -0.674 41.386 42.059 0.002 0.000 0.919 81 L HN 0.237 nan 8.230 nan 0.000 0.443 82 A N -0.043 122.777 122.820 0.000 0.000 2.119 82 A HA -0.032 4.288 4.320 0.000 0.000 0.217 82 A C 1.190 178.773 177.584 -0.002 0.000 1.153 82 A CA 0.308 52.345 52.037 0.000 0.000 0.692 82 A CB -0.237 18.764 19.000 0.002 0.000 0.799 82 A HN 0.282 nan 8.150 nan 0.000 0.458 83 R N 0.384 120.882 120.500 -0.003 0.000 2.441 83 R HA 0.238 4.578 4.340 0.000 0.000 0.284 83 R C 1.343 177.640 176.300 -0.006 0.000 1.070 83 R CA 0.441 56.538 56.100 -0.005 0.000 1.047 83 R CB 0.743 31.039 30.300 -0.006 0.000 1.016 83 R HN 0.449 nan 8.270 nan 0.000 0.477 84 S N 0.473 116.170 115.700 -0.005 0.000 2.481 84 S HA -0.122 4.348 4.470 0.000 0.000 0.231 84 S C 1.039 175.635 174.600 -0.007 0.000 0.996 84 S CA 0.989 59.186 58.200 -0.006 0.000 0.942 84 S CB -0.042 63.156 63.200 -0.005 0.000 0.768 84 S HN 0.762 nan 8.310 nan 0.000 0.520 85 D N 1.091 121.486 120.400 -0.008 0.000 2.328 85 D HA 0.094 4.734 4.640 0.000 0.000 0.226 85 D C -0.016 176.277 176.300 -0.012 0.000 1.066 85 D CA -0.141 53.853 54.000 -0.009 0.000 0.861 85 D CB -0.096 40.699 40.800 -0.009 0.000 0.912 85 D HN 0.323 nan 8.370 nan 0.000 0.521 86 V N 1.396 121.303 119.914 -0.012 0.000 2.407 86 V HA 0.164 4.284 4.120 0.000 0.000 0.291 86 V C 0.165 176.251 176.094 -0.014 0.000 1.018 86 V CA -0.688 61.603 62.300 -0.015 0.000 0.842 86 V CB 1.997 33.810 31.823 -0.016 0.000 0.996 86 V HN -0.107 nan 8.190 nan 0.000 0.426 87 D N 3.225 123.615 120.400 -0.016 0.000 2.327 87 D HA 0.273 4.913 4.640 0.000 0.000 0.205 87 D C 0.852 177.142 176.300 -0.016 0.000 0.989 87 D CA 1.139 55.130 54.000 -0.015 0.000 0.873 87 D CB 1.382 42.172 40.800 -0.016 0.000 0.955 87 D HN 0.734 nan 8.370 nan 0.000 0.515 88 G N -0.045 108.742 108.800 -0.022 0.000 2.547 88 G HA2 0.452 4.412 3.960 0.000 0.000 0.291 88 G HA3 0.452 4.412 3.960 0.000 0.000 0.291 88 G C -1.479 173.398 174.900 -0.038 0.000 1.471 88 G CA -0.493 44.592 45.100 -0.025 0.000 0.798 88 G HN 0.044 nan 8.290 nan 0.000 0.504 89 V N -1.911 117.973 119.914 -0.050 0.000 2.735 89 V HA 0.906 5.026 4.120 0.000 0.000 0.310 89 V C -0.608 175.422 176.094 -0.106 0.000 1.061 89 V CA -1.105 61.150 62.300 -0.076 0.000 0.913 89 V CB 1.579 33.351 31.823 -0.084 0.000 1.005 89 V HN 0.783 nan 8.190 nan 0.000 0.428 90 V N 5.266 125.109 119.914 -0.119 0.000 2.495 90 V HA 0.549 4.670 4.120 0.000 0.000 0.298 90 V C -0.215 175.760 176.094 -0.198 0.000 1.031 90 V CA -0.366 61.849 62.300 -0.141 0.000 0.871 90 V CB 1.676 33.444 31.823 -0.092 0.000 0.988 90 V HN 0.831 nan 8.190 nan 0.000 0.432 91 I N 4.310 124.687 120.570 -0.322 0.000 2.382 91 I HA 0.302 4.472 4.170 0.000 0.000 0.285 91 I C 0.503 176.510 176.117 -0.183 0.000 1.007 91 I CA -0.380 60.693 61.300 -0.380 0.000 1.142 91 I CB 1.919 39.387 38.000 -0.888 0.000 1.289 91 I HN 0.682 nan 8.210 nan 0.000 0.453 92 T N 2.439 116.956 114.554 -0.062 0.000 2.814 92 T HA 0.288 4.638 4.350 0.000 0.000 0.297 92 T C -0.350 174.423 174.700 0.123 0.000 0.956 92 T CA -0.228 61.888 62.100 0.028 0.000 1.123 92 T CB 0.880 69.754 68.868 0.008 0.000 0.902 92 T HN 0.552 nan 8.240 nan 0.000 0.528 93 H N 1.120 120.226 119.070 0.061 0.000 3.016 93 H HA 0.510 5.066 4.556 0.000 0.000 0.362 93 H C 0.249 175.630 175.328 0.090 0.000 1.233 93 H CA -0.481 55.632 56.048 0.109 0.000 1.124 93 H CB 1.928 31.846 29.762 0.261 0.000 1.850 93 H HN 0.941 nan 8.280 nan 0.000 0.549 94 G N -0.131 108.596 108.800 -0.120 0.000 2.572 94 G HA2 0.188 4.148 3.960 0.000 0.000 0.261 94 G HA3 0.188 4.148 3.960 0.000 0.000 0.261 94 G C 1.066 176.118 174.900 0.253 0.000 1.197 94 G CA 0.279 45.398 45.100 0.031 0.000 0.870 94 G HN 0.666 nan 8.290 nan 0.000 0.548 95 T N -2.326 112.367 114.554 0.231 0.000 3.035 95 T HA -0.032 4.318 4.350 0.000 0.000 0.259 95 T C 1.474 176.370 174.700 0.327 0.000 1.078 95 T CA 1.305 63.630 62.100 0.375 0.000 1.132 95 T CB -0.069 69.044 68.868 0.409 0.000 0.900 95 T HN 0.312 nan 8.240 nan 0.000 0.480 96 D N 2.770 123.280 120.400 0.183 0.000 2.158 96 D HA -0.081 4.559 4.640 0.000 0.000 0.197 96 D C 1.744 178.123 176.300 0.132 0.000 0.995 96 D CA 2.045 56.115 54.000 0.116 0.000 0.846 96 D CB -0.440 40.397 40.800 0.062 0.000 0.941 96 D HN 0.718 nan 8.370 nan 0.000 0.456 97 T N -1.760 112.908 114.554 0.190 0.000 3.355 97 T HA 0.232 4.582 4.350 0.000 0.000 0.276 97 T C 0.987 175.812 174.700 0.208 0.000 1.003 97 T CA -0.439 61.770 62.100 0.182 0.000 0.943 97 T CB -0.162 68.800 68.868 0.156 0.000 1.158 97 T HN -0.123 nan 8.240 nan 0.000 0.513 98 L N 1.234 122.598 121.223 0.235 0.000 2.610 98 L HA 0.288 4.628 4.340 0.000 0.000 0.232 98 L C 0.957 177.855 176.870 0.046 0.000 1.149 98 L CA 0.954 55.839 54.840 0.075 0.000 0.872 98 L CB -0.391 41.764 42.059 0.160 0.000 0.992 98 L HN 0.165 nan 8.230 nan 0.000 0.447 99 D N -0.867 119.596 120.400 0.105 0.000 2.213 99 D HA -0.083 4.557 4.640 0.000 0.000 0.205 99 D C 1.804 178.113 176.300 0.014 0.000 0.961 99 D CA 0.806 54.849 54.000 0.071 0.000 0.853 99 D CB 0.358 41.200 40.800 0.070 0.000 0.967 99 D HN 0.355 nan 8.370 nan 0.000 0.496 100 E N 0.271 120.479 120.200 0.013 0.000 2.045 100 E HA 0.048 4.398 4.350 0.000 0.000 0.190 100 E C 2.173 178.763 176.600 -0.017 0.000 0.968 100 E CA 0.611 57.036 56.400 0.042 0.000 0.813 100 E CB -0.203 29.538 29.700 0.067 0.000 0.780 100 E HN -0.083 nan 8.360 nan 0.000 0.455 101 S N 1.429 117.028 115.700 -0.169 0.000 2.368 101 S HA -0.152 4.318 4.470 0.000 0.000 0.226 101 S C -0.874 173.398 174.600 -0.546 0.000 1.044 101 S CA 1.963 59.960 58.200 -0.337 0.000 1.062 101 S CB -1.338 61.549 63.200 -0.522 0.000 0.931 101 S HN 0.169 nan 8.310 nan 0.000 0.440 102 P HA -0.085 nan 4.420 nan 0.000 0.218 102 P C 1.166 178.347 177.300 -0.198 0.000 1.149 102 P CA 0.890 63.467 63.100 -0.872 0.000 0.817 102 P CB -0.057 31.205 31.700 -0.730 0.000 0.785 103 Y N -0.968 119.203 120.300 -0.214 0.000 2.314 103 Y HA -0.104 4.446 4.550 0.000 0.000 0.293 103 Y C 2.123 177.986 175.900 -0.062 0.000 1.129 103 Y CA 0.815 58.844 58.100 -0.119 0.000 1.201 103 Y CB -0.938 37.452 38.460 -0.116 0.000 0.999 103 Y HN -0.175 nan 8.280 nan 0.000 0.541 104 F N 0.042 119.861 119.950 -0.219 0.000 2.069 104 F HA -0.230 4.297 4.527 0.000 0.000 0.298 104 F C 1.746 177.419 175.800 -0.212 0.000 1.113 104 F CA 1.767 59.616 58.000 -0.251 0.000 1.214 104 F CB -0.649 38.273 39.000 -0.130 0.000 0.978 104 F HN 0.023 nan 8.300 nan 0.000 0.474 105 L N 0.523 121.902 121.223 0.259 0.000 2.275 105 L HA -0.161 4.179 4.340 0.000 0.000 0.215 105 L C 1.990 178.896 176.870 0.060 0.000 1.119 105 L CA 1.362 56.331 54.840 0.215 0.000 0.790 105 L CB -1.398 40.850 42.059 0.315 0.000 0.919 105 L HN 0.201 nan 8.230 nan 0.000 0.443 106 N N -0.481 118.201 118.700 -0.030 0.000 2.364 106 N HA -0.140 4.600 4.740 0.000 0.000 0.183 106 N C 1.549 177.018 175.510 -0.068 0.000 1.022 106 N CA 1.204 54.233 53.050 -0.036 0.000 0.883 106 N CB 0.046 38.507 38.487 -0.044 0.000 0.965 106 N HN 0.342 nan 8.380 nan 0.000 0.438 107 L N -1.490 119.593 121.223 -0.233 0.000 2.408 107 L HA 0.147 4.487 4.340 0.000 0.000 0.215 107 L C 1.823 178.630 176.870 -0.105 0.000 1.081 107 L CA 1.102 55.817 54.840 -0.209 0.000 0.840 107 L CB -0.146 41.550 42.059 -0.605 0.000 1.002 107 L HN 0.246 nan 8.230 nan 0.000 0.468 108 T N -3.901 110.576 114.554 -0.128 0.000 3.022 108 T HA 0.186 4.536 4.350 0.000 0.000 0.250 108 T C 0.699 175.422 174.700 0.038 0.000 1.060 108 T CA -0.127 61.946 62.100 -0.045 0.000 1.013 108 T CB -0.071 68.766 68.868 -0.051 0.000 0.982 108 T HN -0.100 nan 8.240 nan 0.000 0.508 109 V N 2.926 122.874 119.914 0.058 0.000 2.637 109 V HA 0.241 4.361 4.120 0.000 0.000 0.296 109 V C 0.881 177.005 176.094 0.051 0.000 1.046 109 V CA -0.193 62.146 62.300 0.066 0.000 1.066 109 V CB 1.029 32.901 31.823 0.081 0.000 0.968 109 V HN 0.317 nan 8.190 nan 0.000 0.483 110 K N 2.250 122.673 120.400 0.039 0.000 2.399 110 K HA 0.266 4.586 4.320 0.000 0.000 0.204 110 K C 0.336 176.949 176.600 0.022 0.000 1.023 110 K CA 0.144 56.447 56.287 0.025 0.000 1.127 110 K CB 0.977 33.487 32.500 0.017 0.000 0.856 110 K HN 0.577 nan 8.250 nan 0.000 0.514 111 S N 1.340 117.058 115.700 0.030 0.000 2.599 111 S HA 0.227 4.697 4.470 0.000 0.000 0.294 111 S C 0.029 174.651 174.600 0.036 0.000 1.094 111 S CA -0.632 57.583 58.200 0.025 0.000 0.931 111 S CB 1.373 64.584 63.200 0.019 0.000 1.093 111 S HN 0.235 nan 8.310 nan 0.000 0.488 112 D N 1.643 122.060 120.400 0.028 0.000 2.350 112 D HA 0.078 4.718 4.640 0.000 0.000 0.213 112 D C -0.072 176.243 176.300 0.025 0.000 1.031 112 D CA 0.151 54.173 54.000 0.036 0.000 0.861 112 D CB -0.150 40.664 40.800 0.024 0.000 0.926 112 D HN 0.356 nan 8.370 nan 0.000 0.520 113 K N 1.524 121.935 120.400 0.017 0.000 2.401 113 K HA 0.199 4.519 4.320 0.000 0.000 0.278 113 K C -2.416 174.192 176.600 0.013 0.000 1.018 113 K CA -1.435 54.858 56.287 0.009 0.000 0.981 113 K CB 0.322 32.824 32.500 0.003 0.000 0.933 113 K HN 0.025 nan 8.250 nan 0.000 0.477 114 P HA -0.043 nan 4.420 nan 0.000 0.263 114 P C -0.962 176.342 177.300 0.006 0.000 1.195 114 P CA -0.021 63.088 63.100 0.015 0.000 0.762 114 P CB 0.514 32.224 31.700 0.018 0.000 0.799 115 V N 5.476 125.403 119.914 0.021 0.000 2.334 115 V HA 0.222 4.342 4.120 0.000 0.000 0.281 115 V C 0.041 176.151 176.094 0.027 0.000 1.016 115 V CA -0.516 61.785 62.300 0.002 0.000 0.832 115 V CB 1.813 33.662 31.823 0.044 0.000 0.999 115 V HN 0.201 nan 8.190 nan 0.000 0.439 116 V N 5.741 125.630 119.914 -0.041 0.000 2.326 116 V HA 0.450 4.570 4.120 0.000 0.000 0.281 116 V C -0.319 175.740 176.094 -0.058 0.000 1.015 116 V CA -0.531 61.771 62.300 0.003 0.000 0.823 116 V CB 1.063 32.883 31.823 -0.006 0.000 1.009 116 V HN 0.630 nan 8.190 nan 0.000 0.436 117 F N 3.689 123.609 119.950 -0.049 0.000 2.443 117 F HA 0.536 5.063 4.527 0.000 0.000 0.353 117 F C 0.322 176.075 175.800 -0.078 0.000 1.101 117 F CA 0.175 58.132 58.000 -0.070 0.000 1.226 117 F CB 1.536 40.462 39.000 -0.123 0.000 1.140 117 F HN 0.324 nan 8.300 nan 0.000 0.557 118 V N 3.178 123.144 119.914 0.087 0.000 2.841 118 V HA 0.935 5.055 4.120 0.000 0.000 0.310 118 V C -1.117 175.012 176.094 0.058 0.000 1.090 118 V CA -0.365 61.956 62.300 0.034 0.000 0.930 118 V CB 1.708 33.536 31.823 0.008 0.000 1.014 118 V HN 0.963 nan 8.190 nan 0.000 0.425 119 A N 4.320 127.155 122.820 0.025 0.000 2.567 119 A HA 1.073 5.393 4.320 0.000 0.000 0.289 119 A C -0.871 176.749 177.584 0.060 0.000 1.177 119 A CA -0.261 51.812 52.037 0.061 0.000 0.694 119 A CB 1.779 20.829 19.000 0.083 0.000 1.292 119 A HN 2.207 nan 8.150 nan 0.000 0.425 120 A N -0.281 122.588 122.820 0.083 0.000 2.422 120 A HA 0.622 4.942 4.320 0.000 0.000 0.302 120 A C 0.039 177.683 177.584 0.100 0.000 1.041 120 A CA -0.483 51.602 52.037 0.080 0.000 0.708 120 A CB 1.016 20.049 19.000 0.055 0.000 1.257 120 A HN 0.692 nan 8.150 nan 0.000 0.414 121 M N 0.630 120.292 119.600 0.104 0.000 2.541 121 M HA 0.145 4.625 4.480 0.000 0.000 0.252 121 M C 0.572 176.909 176.300 0.061 0.000 1.125 121 M CA 1.064 56.423 55.300 0.098 0.000 1.091 121 M CB -0.650 32.012 32.600 0.104 0.000 1.420 121 M HN 0.689 nan 8.290 nan 0.000 0.486 122 R N -0.022 120.508 120.500 0.050 0.000 2.670 122 R HA 0.446 4.786 4.340 0.000 0.000 0.289 122 R C -2.467 173.850 176.300 0.029 0.000 0.965 122 R CA -1.781 54.339 56.100 0.034 0.000 0.899 122 R CB 1.179 31.496 30.300 0.028 0.000 1.173 122 R HN -0.110 nan 8.270 nan 0.000 0.456 123 P HA -0.039 nan 4.420 nan 0.000 0.268 123 P C 0.010 177.319 177.300 0.016 0.000 1.208 123 P CA 0.233 63.343 63.100 0.017 0.000 0.777 123 P CB 0.699 32.407 31.700 0.012 0.000 0.875 124 A N 2.221 125.050 122.820 0.014 0.000 2.070 124 A HA -0.136 4.184 4.320 0.000 0.000 0.220 124 A C 1.711 179.300 177.584 0.009 0.000 1.159 124 A CA 2.144 54.189 52.037 0.012 0.000 0.656 124 A CB -1.476 17.531 19.000 0.011 0.000 0.800 124 A HN 0.641 nan 8.150 nan 0.000 0.453 125 T N -3.001 111.557 114.554 0.007 0.000 3.065 125 T HA 0.538 4.888 4.350 0.000 0.000 0.252 125 T C 0.910 175.613 174.700 0.005 0.000 1.099 125 T CA 0.430 62.533 62.100 0.005 0.000 1.063 125 T CB -0.351 68.519 68.868 0.004 0.000 0.948 125 T HN 0.561 nan 8.240 nan 0.000 0.506 126 A N 1.590 124.414 122.820 0.007 0.000 2.386 126 A HA 0.574 4.894 4.320 0.000 0.000 0.246 126 A C 0.387 177.974 177.584 0.006 0.000 1.089 126 A CA -0.667 51.374 52.037 0.007 0.000 0.790 126 A CB -0.218 18.788 19.000 0.009 0.000 1.042 126 A HN 0.562 nan 8.150 nan 0.000 0.497 127 I N 0.891 121.464 120.570 0.004 0.000 2.618 127 I HA 0.063 4.233 4.170 0.000 0.000 0.284 127 I C 0.640 176.759 176.117 0.004 0.000 1.146 127 I CA 0.540 61.842 61.300 0.003 0.000 1.425 127 I CB 0.221 38.223 38.000 0.002 0.000 1.383 127 I HN 0.733 nan 8.210 nan 0.000 0.562 128 S N 3.766 119.467 115.700 0.002 0.000 3.706 128 S HA -0.175 4.295 4.470 0.000 0.000 0.363 128 S C 0.400 175.004 174.600 0.007 0.000 0.999 128 S CA 0.336 58.538 58.200 0.002 0.000 1.143 128 S CB -1.161 62.041 63.200 0.002 0.000 0.902 128 S HN 0.910 nan 8.310 nan 0.000 0.476 129 A N 1.457 124.283 122.820 0.008 0.000 2.520 129 A HA 0.339 4.659 4.320 0.000 0.000 0.245 129 A C 1.306 178.900 177.584 0.017 0.000 1.072 129 A CA 0.320 52.365 52.037 0.014 0.000 0.761 129 A CB 0.254 19.262 19.000 0.013 0.000 1.004 129 A HN 0.595 nan 8.150 nan 0.000 0.499 130 D N 2.819 123.234 120.400 0.025 0.000 2.323 130 D HA -0.034 4.606 4.640 0.000 0.000 0.209 130 D C 1.490 177.809 176.300 0.033 0.000 0.973 130 D CA 0.992 55.010 54.000 0.029 0.000 0.874 130 D CB -0.713 40.111 40.800 0.040 0.000 0.930 130 D HN 0.557 nan 8.370 nan 0.000 0.521 131 G N 2.231 111.051 108.800 0.033 0.000 2.553 131 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 131 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 131 G C -0.526 174.396 174.900 0.037 0.000 1.195 131 G CA 1.011 46.132 45.100 0.034 0.000 0.779 131 G HN 0.335 nan 8.290 nan 0.000 0.577 132 P HA -0.146 nan 4.420 nan 0.000 0.215 132 P C 1.977 179.312 177.300 0.059 0.000 1.157 132 P CA 1.574 64.697 63.100 0.038 0.000 0.874 132 P CB -0.115 31.596 31.700 0.017 0.000 0.790 133 M N -1.065 118.559 119.600 0.039 0.000 2.254 133 M HA -0.035 4.445 4.480 0.000 0.000 0.265 133 M C 1.391 177.749 176.300 0.097 0.000 1.066 133 M CA 1.663 56.994 55.300 0.052 0.000 1.123 133 M CB -1.049 31.553 32.600 0.005 0.000 1.388 133 M HN -0.233 nan 8.290 nan 0.000 0.425 134 N N 0.311 119.049 118.700 0.064 0.000 2.120 134 N HA -0.133 4.607 4.740 0.000 0.000 0.188 134 N C 1.615 177.159 175.510 0.056 0.000 1.024 134 N CA 1.393 54.474 53.050 0.052 0.000 0.852 134 N CB -0.702 37.806 38.487 0.036 0.000 1.003 134 N HN 0.348 nan 8.380 nan 0.000 0.424 135 L N 0.079 121.340 121.223 0.063 0.000 2.056 135 L HA -0.107 4.233 4.340 0.000 0.000 0.207 135 L C 2.108 179.013 176.870 0.059 0.000 1.078 135 L CA 1.451 56.319 54.840 0.047 0.000 0.749 135 L CB -0.955 41.130 42.059 0.045 0.000 0.901 135 L HN 0.179 nan 8.230 nan 0.000 0.433 136 Y N 0.028 120.322 120.300 -0.011 0.000 2.145 136 Y HA -0.125 4.425 4.550 0.000 0.000 0.286 136 Y C 2.276 178.167 175.900 -0.015 0.000 1.145 136 Y CA 1.966 60.059 58.100 -0.012 0.000 1.148 136 Y CB -0.743 37.711 38.460 -0.010 0.000 0.981 136 Y HN 0.199 nan 8.280 nan 0.000 0.507 137 G N -0.318 108.569 108.800 0.145 0.000 2.418 137 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 137 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 137 G C 1.781 176.654 174.900 -0.045 0.000 1.158 137 G CA 0.924 46.053 45.100 0.048 0.000 0.771 137 G HN 0.607 nan 8.290 nan 0.000 0.545 138 A N 0.128 122.929 122.820 -0.032 0.000 1.898 138 A HA 0.110 4.430 4.320 0.000 0.000 0.216 138 A C 2.591 180.131 177.584 -0.074 0.000 1.181 138 A CA 1.743 53.756 52.037 -0.040 0.000 0.620 138 A CB -0.616 18.369 19.000 -0.025 0.000 0.819 138 A HN 0.243 nan 8.150 nan 0.000 0.442 139 V N 0.379 120.227 119.914 -0.111 0.000 2.407 139 V HA -0.257 3.863 4.120 0.000 0.000 0.248 139 V C 2.534 178.526 176.094 -0.171 0.000 1.055 139 V CA 2.336 64.555 62.300 -0.136 0.000 1.049 139 V CB -0.637 31.094 31.823 -0.154 0.000 0.662 139 V HN 0.679 nan 8.190 nan 0.000 0.455 140 K N -0.043 120.204 120.400 -0.256 0.000 2.057 140 K HA -0.143 4.177 4.320 0.000 0.000 0.207 140 K C 2.053 178.584 176.600 -0.115 0.000 1.049 140 K CA 1.511 57.654 56.287 -0.240 0.000 0.931 140 K CB -0.103 32.204 32.500 -0.323 0.000 0.714 140 K HN 0.344 nan 8.250 nan 0.000 0.440 141 V N 1.180 121.048 119.914 -0.077 0.000 2.358 141 V HA -0.194 3.926 4.120 0.000 0.000 0.246 141 V C 2.401 178.501 176.094 0.011 0.000 1.047 141 V CA 1.906 64.201 62.300 -0.008 0.000 1.035 141 V CB -0.522 31.309 31.823 0.014 0.000 0.658 141 V HN 0.470 nan 8.190 nan 0.000 0.452 142 A N -0.133 122.674 122.820 -0.021 0.000 1.969 142 A HA 0.020 4.340 4.320 0.000 0.000 0.218 142 A C 2.229 179.799 177.584 -0.024 0.000 1.169 142 A CA 1.711 53.736 52.037 -0.020 0.000 0.635 142 A CB -0.492 18.484 19.000 -0.040 0.000 0.810 142 A HN 0.568 nan 8.150 nan 0.000 0.445 143 A N -0.893 121.902 122.820 -0.042 0.000 2.218 143 A HA 0.152 4.472 4.320 0.000 0.000 0.209 143 A C 0.681 178.250 177.584 -0.025 0.000 1.168 143 A CA 0.435 52.448 52.037 -0.041 0.000 0.804 143 A CB -0.179 18.783 19.000 -0.064 0.000 0.834 143 A HN 0.379 nan 8.150 nan 0.000 0.482 144 D N 0.138 120.533 120.400 -0.008 0.000 2.277 144 D HA 0.229 4.869 4.640 0.000 0.000 0.249 144 D C 0.775 177.089 176.300 0.023 0.000 1.134 144 D CA -0.092 53.916 54.000 0.013 0.000 0.863 144 D CB 0.989 41.815 40.800 0.042 0.000 1.143 144 D HN 0.164 nan 8.370 nan 0.000 0.458 145 K N 2.511 122.919 120.400 0.013 0.000 2.211 145 K HA -0.144 4.176 4.320 0.000 0.000 0.203 145 K C 1.244 177.847 176.600 0.005 0.000 1.050 145 K CA 0.577 56.868 56.287 0.006 0.000 0.945 145 K CB 0.109 32.609 32.500 0.000 0.000 0.732 145 K HN 0.261 nan 8.250 nan 0.000 0.451 146 N N 0.461 119.176 118.700 0.024 0.000 2.515 146 N HA -0.032 4.708 4.740 0.000 0.000 0.185 146 N C 0.780 176.251 175.510 -0.066 0.000 1.109 146 N CA 0.610 53.664 53.050 0.006 0.000 0.903 146 N CB 0.165 38.692 38.487 0.067 0.000 0.969 146 N HN -0.072 nan 8.380 nan 0.000 0.450 147 S N -0.339 115.365 115.700 0.007 0.000 2.562 147 S HA 0.159 4.629 4.470 0.000 0.000 0.221 147 S C 0.482 175.038 174.600 -0.074 0.000 0.975 147 S CA -0.073 58.112 58.200 -0.026 0.000 0.918 147 S CB 0.177 63.458 63.200 0.136 0.000 0.772 147 S HN 0.308 nan 8.310 nan 0.000 0.531 148 R N 0.739 121.206 120.500 -0.055 0.000 2.641 148 R HA 0.385 4.725 4.340 0.000 0.000 0.269 148 R C 1.183 177.460 176.300 -0.039 0.000 1.074 148 R CA 0.525 56.606 56.100 -0.032 0.000 1.133 148 R CB 0.032 30.322 30.300 -0.017 0.000 1.029 148 R HN 0.225 nan 8.270 nan 0.000 0.488 149 G N 1.655 110.461 108.800 0.010 0.000 2.273 149 G HA2 -0.328 3.632 3.960 0.000 0.000 0.280 149 G HA3 -0.328 3.632 3.960 0.000 0.000 0.280 149 G C 0.442 175.387 174.900 0.075 0.000 1.047 149 G CA 0.389 45.530 45.100 0.068 0.000 0.869 149 G HN 0.684 nan 8.290 nan 0.000 0.502 150 R N -0.505 119.980 120.500 -0.024 0.000 2.509 150 R HA 0.465 4.805 4.340 0.000 0.000 0.297 150 R C 1.347 177.429 176.300 -0.364 0.000 0.951 150 R CA 0.328 56.338 56.100 -0.150 0.000 1.103 150 R CB 0.815 31.008 30.300 -0.179 0.000 1.283 150 R HN 1.538 nan 8.270 nan 0.000 0.534 151 G N 0.904 109.470 108.800 -0.389 0.000 2.757 151 G HA2 -0.238 3.722 3.960 0.000 0.000 0.638 151 G HA3 -0.238 3.722 3.960 0.000 0.000 0.638 151 G C -0.441 174.393 174.900 -0.109 0.000 1.344 151 G CA -0.825 44.019 45.100 -0.426 0.000 0.855 151 G HN -0.014 nan 8.290 nan 0.000 0.537 152 V N 1.054 120.951 119.914 -0.028 0.000 2.585 152 V HA 0.407 4.527 4.120 0.000 0.000 0.296 152 V C 1.182 177.314 176.094 0.063 0.000 1.035 152 V CA 0.291 62.631 62.300 0.067 0.000 1.084 152 V CB 0.597 32.499 31.823 0.132 0.000 0.953 152 V HN 0.639 nan 8.190 nan 0.000 0.483 153 L N 5.309 126.596 121.223 0.107 0.000 2.334 153 L HA 0.726 5.067 4.340 0.000 0.000 0.270 153 L C -0.576 176.369 176.870 0.124 0.000 1.018 153 L CA -0.883 54.019 54.840 0.104 0.000 0.811 153 L CB 1.863 43.988 42.059 0.111 0.000 1.271 153 L HN 0.287 nan 8.230 nan 0.000 0.443 154 V N 2.162 122.124 119.914 0.080 0.000 2.443 154 V HA 0.384 4.504 4.120 0.000 0.000 0.293 154 V C -0.434 175.658 176.094 -0.004 0.000 1.021 154 V CA -0.552 61.761 62.300 0.022 0.000 0.848 154 V CB 2.142 33.921 31.823 -0.072 0.000 0.998 154 V HN 0.421 nan 8.190 nan 0.000 0.424 155 V N 7.026 126.927 119.914 -0.022 0.000 2.378 155 V HA 0.665 4.786 4.120 0.000 0.000 0.288 155 V C -0.608 175.454 176.094 -0.055 0.000 1.016 155 V CA -0.332 61.950 62.300 -0.031 0.000 0.840 155 V CB 1.448 33.264 31.823 -0.010 0.000 0.994 155 V HN 0.668 nan 8.190 nan 0.000 0.431 156 L N 3.529 124.719 121.223 -0.055 0.000 2.506 156 L HA 0.564 4.904 4.340 0.000 0.000 0.257 156 L C 0.192 177.057 176.870 -0.008 0.000 0.964 156 L CA -0.515 54.314 54.840 -0.020 0.000 0.836 156 L CB 1.831 43.885 42.059 -0.008 0.000 1.384 156 L HN 0.573 nan 8.230 nan 0.000 0.410 157 N N 2.014 120.720 118.700 0.010 0.000 2.725 157 N HA -0.224 4.516 4.740 0.000 0.000 0.251 157 N C -0.222 175.256 175.510 -0.054 0.000 1.031 157 N CA 1.230 54.279 53.050 -0.002 0.000 0.720 157 N CB -0.795 37.709 38.487 0.028 0.000 0.930 157 N HN 0.805 nan 8.380 nan 0.000 0.543 158 D N -2.997 117.373 120.400 -0.049 0.000 3.079 158 D HA -0.223 4.417 4.640 0.000 0.000 0.214 158 D C -0.410 175.802 176.300 -0.147 0.000 1.145 158 D CA 1.127 55.087 54.000 -0.067 0.000 0.958 158 D CB -0.555 40.214 40.800 -0.051 0.000 1.117 158 D HN 0.521 nan 8.370 nan 0.000 0.416 159 R N 0.125 120.495 120.500 -0.217 0.000 2.664 159 R HA 0.697 5.037 4.340 0.000 0.000 0.286 159 R C 0.429 176.608 176.300 -0.202 0.000 0.967 159 R CA -0.710 55.147 56.100 -0.404 0.000 0.933 159 R CB 1.113 30.875 30.300 -0.896 0.000 1.146 159 R HN 0.086 nan 8.270 nan 0.000 0.468 160 I N 1.306 121.803 120.570 -0.122 0.000 2.405 160 I HA 0.372 4.542 4.170 0.000 0.000 0.280 160 I C 0.564 176.805 176.117 0.207 0.000 1.027 160 I CA -0.590 60.735 61.300 0.041 0.000 1.161 160 I CB 1.908 39.925 38.000 0.028 0.000 1.300 160 I HN 0.548 nan 8.210 nan 0.000 0.463 161 G N 3.067 112.010 108.800 0.238 0.000 2.441 161 G HA2 0.443 4.404 3.960 0.000 0.000 0.334 161 G HA3 0.443 4.404 3.960 0.000 0.000 0.334 161 G C -0.779 174.238 174.900 0.196 0.000 1.161 161 G CA -0.424 44.865 45.100 0.316 0.000 0.935 161 G HN 0.441 nan 8.290 nan 0.000 0.488 162 S N -0.305 115.512 115.700 0.195 0.000 2.545 162 S HA 0.426 4.896 4.470 0.000 0.000 0.275 162 S C 1.631 176.246 174.600 0.025 0.000 1.299 162 S CA 0.164 58.415 58.200 0.085 0.000 1.048 162 S CB 1.055 64.292 63.200 0.062 0.000 0.938 162 S HN 1.067 nan 8.310 nan 0.000 0.496 163 A N 4.612 127.423 122.820 -0.014 0.000 2.019 163 A HA -0.081 4.239 4.320 0.000 0.000 0.219 163 A C 2.041 179.607 177.584 -0.030 0.000 1.164 163 A CA 1.690 53.722 52.037 -0.008 0.000 0.644 163 A CB -0.509 18.499 19.000 0.014 0.000 0.805 163 A HN 0.828 nan 8.150 nan 0.000 0.449 164 R N -1.375 119.023 120.500 -0.170 0.000 2.148 164 R HA 0.024 4.364 4.340 0.000 0.000 0.223 164 R C 0.846 176.824 176.300 -0.538 0.000 1.088 164 R CA 1.689 57.520 56.100 -0.448 0.000 0.985 164 R CB -0.457 29.445 30.300 -0.663 0.000 0.880 164 R HN 0.477 nan 8.270 nan 0.000 0.451 165 F N -0.905 119.023 119.950 -0.036 0.000 2.667 165 F HA 0.382 4.909 4.527 0.000 0.000 0.288 165 F C 0.551 176.340 175.800 -0.019 0.000 1.086 165 F CA -0.938 57.037 58.000 -0.042 0.000 1.297 165 F CB -0.014 38.968 39.000 -0.030 0.000 1.059 165 F HN -0.221 nan 8.300 nan 0.000 0.624 166 I N 2.414 123.101 120.570 0.194 0.000 2.598 166 I HA 0.132 4.302 4.170 0.000 0.000 0.284 166 I C 0.592 176.833 176.117 0.207 0.000 1.140 166 I CA 0.292 61.715 61.300 0.205 0.000 1.420 166 I CB -0.276 37.866 38.000 0.236 0.000 1.387 166 I HN 0.188 nan 8.210 nan 0.000 0.553 167 S N 5.917 121.750 115.700 0.221 0.000 2.618 167 S HA 0.450 4.920 4.470 0.000 0.000 0.277 167 S C -0.644 173.939 174.600 -0.029 0.000 1.138 167 S CA -1.110 57.182 58.200 0.154 0.000 0.844 167 S CB 2.258 65.486 63.200 0.046 0.000 1.127 167 S HN 0.540 nan 8.310 nan 0.000 0.474 168 K N 1.357 121.581 120.400 -0.294 0.000 2.315 168 K HA 0.234 4.554 4.320 0.000 0.000 0.291 168 K C 1.098 177.502 176.600 -0.326 0.000 1.074 168 K CA 0.287 56.131 56.287 -0.739 0.000 0.936 168 K CB 0.061 32.162 32.500 -0.665 0.000 1.049 168 K HN 0.828 nan 8.250 nan 0.000 0.471 169 T N 0.514 114.910 114.554 -0.263 0.000 3.065 169 T HA 0.035 4.385 4.350 0.000 0.000 0.252 169 T C 0.554 175.186 174.700 -0.113 0.000 1.099 169 T CA -0.083 61.938 62.100 -0.132 0.000 1.063 169 T CB 0.047 68.869 68.868 -0.077 0.000 0.948 169 T HN 0.405 nan 8.240 nan 0.000 0.506 170 N N -0.146 118.467 118.700 -0.146 0.000 2.225 170 N HA 0.572 5.312 4.740 0.000 0.000 0.298 170 N C 0.802 176.247 175.510 -0.108 0.000 1.076 170 N CA 0.036 53.027 53.050 -0.098 0.000 0.792 170 N CB 2.176 40.624 38.487 -0.066 0.000 1.498 170 N HN 0.075 nan 8.380 nan 0.000 0.474 171 A N 1.691 124.468 122.820 -0.072 0.000 1.969 171 A HA 0.015 4.335 4.320 0.000 0.000 0.218 171 A C 1.135 178.693 177.584 -0.042 0.000 1.169 171 A CA 1.526 53.527 52.037 -0.060 0.000 0.635 171 A CB 0.023 18.996 19.000 -0.046 0.000 0.810 171 A HN 0.605 nan 8.150 nan 0.000 0.445 172 S N -1.533 114.148 115.700 -0.032 0.000 2.817 172 S HA 0.116 4.586 4.470 0.000 0.000 0.262 172 S C 0.499 175.098 174.600 -0.001 0.000 1.051 172 S CA 0.218 58.410 58.200 -0.012 0.000 1.185 172 S CB 0.331 63.525 63.200 -0.009 0.000 1.152 172 S HN 0.745 nan 8.310 nan 0.000 0.653 173 T N 0.056 114.606 114.554 -0.007 0.000 2.918 173 T HA 0.577 4.928 4.350 0.000 0.000 0.283 173 T C 1.245 175.965 174.700 0.033 0.000 1.001 173 T CA -0.721 61.385 62.100 0.010 0.000 1.041 173 T CB 0.705 69.576 68.868 0.005 0.000 1.028 173 T HN 0.021 nan 8.240 nan 0.000 0.511 174 L N 0.630 121.880 121.223 0.044 0.000 2.141 174 L HA 0.017 4.357 4.340 0.000 0.000 0.209 174 L C 1.982 178.910 176.870 0.097 0.000 1.094 174 L CA 1.248 56.130 54.840 0.070 0.000 0.763 174 L CB -0.400 41.690 42.059 0.052 0.000 0.908 174 L HN 0.819 nan 8.230 nan 0.000 0.437 175 D N -1.869 118.577 120.400 0.077 0.000 2.370 175 D HA -0.087 4.554 4.640 0.000 0.000 0.230 175 D C 1.617 177.980 176.300 0.106 0.000 1.143 175 D CA 0.292 54.352 54.000 0.100 0.000 0.834 175 D CB 0.070 40.916 40.800 0.077 0.000 0.944 175 D HN 0.014 nan 8.370 nan 0.000 0.504 176 T N -0.356 114.235 114.554 0.062 0.000 2.759 176 T HA -0.138 4.212 4.350 0.000 0.000 0.269 176 T C 0.324 174.946 174.700 -0.131 0.000 1.042 176 T CA 0.595 62.650 62.100 -0.076 0.000 1.140 176 T CB -0.508 68.234 68.868 -0.209 0.000 0.864 176 T HN 0.098 nan 8.240 nan 0.000 0.455 177 F N 2.766 122.777 119.950 0.103 0.000 2.468 177 F HA 0.425 4.952 4.527 0.000 0.000 0.356 177 F C 0.736 176.663 175.800 0.211 0.000 1.167 177 F CA -0.144 57.937 58.000 0.135 0.000 1.135 177 F CB 0.360 39.443 39.000 0.137 0.000 1.197 177 F HN -0.023 nan 8.300 nan 0.000 0.569 178 K N 1.804 122.329 120.400 0.207 0.000 2.409 178 K HA 0.914 5.234 4.320 0.000 0.000 0.252 178 K C -1.126 175.455 176.600 -0.031 0.000 1.036 178 K CA -1.425 54.904 56.287 0.069 0.000 0.871 178 K CB 2.362 34.876 32.500 0.023 0.000 1.374 178 K HN 0.359 nan 8.250 nan 0.000 0.459 179 A N 1.843 124.551 122.820 -0.186 0.000 3.005 179 A HA 0.283 4.603 4.320 0.000 0.000 0.308 179 A C -2.267 175.193 177.584 -0.207 0.000 1.173 179 A CA -1.012 50.935 52.037 -0.150 0.000 0.796 179 A CB 0.382 19.310 19.000 -0.120 0.000 1.325 179 A HN 0.428 nan 8.150 nan 0.000 0.467 180 P HA -0.203 nan 4.420 nan 0.000 0.216 180 P C 0.811 178.029 177.300 -0.137 0.000 1.150 180 P CA 1.469 64.495 63.100 -0.123 0.000 0.843 180 P CB 0.427 32.080 31.700 -0.078 0.000 0.787 181 E N -0.478 119.629 120.200 -0.156 0.000 2.318 181 E HA -0.045 4.305 4.350 0.000 0.000 0.193 181 E C 1.272 177.718 176.600 -0.257 0.000 0.998 181 E CA 0.756 57.053 56.400 -0.173 0.000 0.859 181 E CB 0.097 29.706 29.700 -0.152 0.000 0.812 181 E HN 0.407 nan 8.360 nan 0.000 0.492 182 E N -0.508 119.485 120.200 -0.345 0.000 2.514 182 E HA 0.249 4.600 4.350 0.000 0.000 0.215 182 E C 0.825 177.255 176.600 -0.285 0.000 0.946 182 E CA 0.454 56.578 56.400 -0.460 0.000 1.038 182 E CB 0.924 29.985 29.700 -1.064 0.000 1.069 182 E HN 0.191 nan 8.360 nan 0.000 0.503 183 G N 0.513 109.142 108.800 -0.286 0.000 2.575 183 G HA2 -0.310 3.650 3.960 0.000 0.000 0.267 183 G HA3 -0.310 3.650 3.960 0.000 0.000 0.267 183 G C -0.751 173.933 174.900 -0.360 0.000 1.264 183 G CA -0.027 44.874 45.100 -0.332 0.000 0.935 183 G HN 0.141 nan 8.290 nan 0.000 0.568 184 Y N -0.625 119.712 120.300 0.063 0.000 2.487 184 Y HA 0.625 5.175 4.550 0.000 0.000 0.337 184 Y C 1.614 177.585 175.900 0.119 0.000 1.076 184 Y CA -0.825 57.333 58.100 0.096 0.000 1.115 184 Y CB 1.466 39.972 38.460 0.077 0.000 1.235 184 Y HN 0.385 nan 8.280 nan 0.000 0.468 185 L N 1.295 122.715 121.223 0.328 0.000 2.141 185 L HA 0.095 4.435 4.340 0.000 0.000 0.209 185 L C 1.019 178.093 176.870 0.340 0.000 1.094 185 L CA 1.285 56.309 54.840 0.308 0.000 0.763 185 L CB -0.326 41.922 42.059 0.315 0.000 0.908 185 L HN 0.858 nan 8.230 nan 0.000 0.437 186 G N -1.298 107.641 108.800 0.232 0.000 2.550 186 G HA2 0.498 4.458 3.960 0.000 0.000 0.293 186 G HA3 0.498 4.458 3.960 0.000 0.000 0.293 186 G C -1.700 173.177 174.900 -0.039 0.000 1.402 186 G CA 0.044 45.167 45.100 0.040 0.000 0.784 186 G HN -0.133 nan 8.290 nan 0.000 0.482 187 V N -2.490 117.383 119.914 -0.069 0.000 3.102 187 V HA 0.858 4.978 4.120 0.000 0.000 0.312 187 V C -0.662 175.420 176.094 -0.019 0.000 1.135 187 V CA -1.280 60.977 62.300 -0.071 0.000 1.022 187 V CB 1.965 33.752 31.823 -0.060 0.000 1.056 187 V HN 0.788 nan 8.190 nan 0.000 0.436 188 I N 3.446 124.007 120.570 -0.015 0.000 2.437 188 I HA 0.544 4.714 4.170 0.000 0.000 0.279 188 I C -1.164 174.995 176.117 0.071 0.000 1.028 188 I CA -0.260 61.061 61.300 0.035 0.000 1.142 188 I CB 1.412 39.416 38.000 0.006 0.000 1.266 188 I HN 0.380 nan 8.210 nan 0.000 0.461 189 I N 4.332 124.998 120.570 0.161 0.000 2.533 189 I HA 0.377 4.547 4.170 0.000 0.000 0.290 189 I C 0.943 177.158 176.117 0.164 0.000 1.056 189 I CA -0.565 60.805 61.300 0.116 0.000 1.057 189 I CB 1.515 39.530 38.000 0.026 0.000 1.240 189 I HN 0.803 nan 8.210 nan 0.000 0.423 190 G N 4.832 113.685 108.800 0.088 0.000 2.323 190 G HA2 -0.284 3.676 3.960 0.000 0.000 0.292 190 G HA3 -0.284 3.676 3.960 0.000 0.000 0.292 190 G C 0.510 175.460 174.900 0.082 0.000 1.040 190 G CA 0.876 46.022 45.100 0.076 0.000 0.942 190 G HN 0.953 nan 8.290 nan 0.000 0.506 191 D N -1.768 118.684 120.400 0.086 0.000 2.837 191 D HA -0.167 4.473 4.640 0.000 0.000 0.230 191 D C 0.445 176.784 176.300 0.065 0.000 1.152 191 D CA 2.144 56.211 54.000 0.111 0.000 0.736 191 D CB -0.796 40.065 40.800 0.102 0.000 1.084 191 D HN 0.902 nan 8.370 nan 0.000 0.429 192 K N -0.155 120.271 120.400 0.044 0.000 2.464 192 K HA 0.550 4.870 4.320 0.000 0.000 0.253 192 K C -0.208 176.297 176.600 -0.158 0.000 0.933 192 K CA -0.923 55.307 56.287 -0.096 0.000 0.801 192 K CB 1.720 34.108 32.500 -0.186 0.000 1.271 192 K HN 0.009 nan 8.250 nan 0.000 0.430 193 I N 2.704 123.106 120.570 -0.280 0.000 2.353 193 I HA 0.250 4.420 4.170 0.000 0.000 0.293 193 I C -0.974 174.877 176.117 -0.443 0.000 0.992 193 I CA -0.637 60.492 61.300 -0.285 0.000 1.268 193 I CB 0.535 38.380 38.000 -0.259 0.000 1.387 193 I HN 0.446 nan 8.210 nan 0.000 0.478 194 Y N 5.724 125.894 120.300 -0.216 0.000 2.376 194 Y HA 0.379 4.929 4.550 0.000 0.000 0.326 194 Y C -0.641 175.154 175.900 -0.175 0.000 0.970 194 Y CA -0.639 57.386 58.100 -0.126 0.000 1.248 194 Y CB 0.783 39.206 38.460 -0.061 0.000 1.117 194 Y HN 0.366 nan 8.280 nan 0.000 0.476 195 Y N 2.900 123.279 120.300 0.132 0.000 2.316 195 Y HA 0.162 4.712 4.550 0.000 0.000 0.331 195 Y C 1.165 177.132 175.900 0.112 0.000 1.083 195 Y CA 0.171 58.334 58.100 0.105 0.000 1.206 195 Y CB 1.177 39.676 38.460 0.065 0.000 1.195 195 Y HN 0.645 nan 8.280 nan 0.000 0.497 196 Q N 1.142 121.106 119.800 0.275 0.000 2.477 196 Q HA 0.121 4.461 4.340 0.000 0.000 0.252 196 Q C 0.103 176.197 176.000 0.157 0.000 0.869 196 Q CA 0.518 56.432 55.803 0.184 0.000 0.969 196 Q CB 0.996 29.820 28.738 0.143 0.000 1.144 196 Q HN 0.745 nan 8.270 nan 0.000 0.577 197 T N -1.113 113.548 114.554 0.179 0.000 2.883 197 T HA 0.684 5.034 4.350 0.000 0.000 0.296 197 T C -0.775 174.005 174.700 0.134 0.000 1.117 197 T CA -0.964 61.218 62.100 0.135 0.000 1.006 197 T CB 2.648 71.586 68.868 0.116 0.000 1.191 197 T HN -0.063 nan 8.240 nan 0.000 0.508 198 R N 0.118 120.681 120.500 0.104 0.000 2.740 198 R HA 0.581 4.921 4.340 0.000 0.000 0.282 198 R C -1.125 175.248 176.300 0.122 0.000 0.969 198 R CA -1.102 55.048 56.100 0.084 0.000 0.918 198 R CB 1.900 32.232 30.300 0.053 0.000 1.175 198 R HN 0.581 nan 8.270 nan 0.000 0.464 199 L N 2.219 123.505 121.223 0.106 0.000 2.418 199 L HA 0.082 4.422 4.340 0.000 0.000 0.274 199 L C -0.064 176.899 176.870 0.154 0.000 1.135 199 L CA 0.546 55.470 54.840 0.141 0.000 0.870 199 L CB 0.321 42.372 42.059 -0.013 0.000 1.154 199 L HN 0.498 nan 8.230 nan 0.000 0.462 200 D N 4.839 125.348 120.400 0.182 0.000 3.110 200 D HA 0.234 4.874 4.640 0.000 0.000 0.254 200 D C -0.573 175.798 176.300 0.119 0.000 1.283 200 D CA 0.055 54.136 54.000 0.134 0.000 0.944 200 D CB -0.018 40.852 40.800 0.116 0.000 1.066 200 D HN 0.366 nan 8.370 nan 0.000 0.496 201 K N -0.625 119.838 120.400 0.106 0.000 2.469 201 K HA 0.396 4.716 4.320 0.000 0.000 0.268 201 K C -0.766 175.827 176.600 -0.012 0.000 1.027 201 K CA -0.952 55.359 56.287 0.039 0.000 0.893 201 K CB 1.531 34.055 32.500 0.040 0.000 1.460 201 K HN -0.190 nan 8.250 nan 0.000 0.449 202 V N 2.128 121.908 119.914 -0.224 0.000 2.583 202 V HA 0.278 4.398 4.120 0.000 0.000 0.287 202 V C -0.210 175.793 176.094 -0.150 0.000 1.051 202 V CA -0.021 62.047 62.300 -0.387 0.000 1.010 202 V CB 0.271 31.552 31.823 -0.902 0.000 0.988 202 V HN 0.954 nan 8.190 nan 0.000 0.478 203 H N 0.220 119.241 119.070 -0.082 0.000 2.981 203 H HA 0.567 5.123 4.556 0.000 0.000 0.327 203 H C 0.474 175.815 175.328 0.022 0.000 1.342 203 H CA -0.162 55.892 56.048 0.010 0.000 1.123 203 H CB 0.835 30.593 29.762 -0.006 0.000 1.851 203 H HN 0.745 nan 8.280 nan 0.000 0.531 204 T N -1.675 112.999 114.554 0.199 0.000 10.909 204 T HA -0.427 3.923 4.350 0.000 0.000 0.342 204 T C 1.824 176.541 174.700 0.030 0.000 1.535 204 T CA 3.888 66.064 62.100 0.128 0.000 1.971 204 T CB -2.544 66.447 68.868 0.205 0.000 2.334 204 T HN 1.479 nan 8.240 nan 0.000 0.558 205 T N -0.106 114.441 114.554 -0.012 0.000 3.051 205 T HA 0.081 4.431 4.350 0.000 0.000 0.269 205 T C 1.811 176.471 174.700 -0.067 0.000 1.127 205 T CA 1.362 63.441 62.100 -0.036 0.000 1.107 205 T CB -0.348 68.501 68.868 -0.032 0.000 0.898 205 T HN 0.784 nan 8.240 nan 0.000 0.517 206 R N 0.524 120.956 120.500 -0.114 0.000 2.437 206 R HA 0.341 4.681 4.340 0.000 0.000 0.257 206 R C 0.764 177.035 176.300 -0.047 0.000 0.927 206 R CA -0.144 55.892 56.100 -0.108 0.000 1.078 206 R CB 0.531 30.723 30.300 -0.179 0.000 1.161 206 R HN 0.281 nan 8.270 nan 0.000 0.529 207 S N 0.581 116.292 115.700 0.020 0.000 2.580 207 S HA 0.091 4.561 4.470 0.000 0.000 0.274 207 S C 1.306 175.906 174.600 0.000 0.000 1.329 207 S CA -0.620 57.678 58.200 0.163 0.000 1.036 207 S CB 1.363 64.714 63.200 0.252 0.000 0.919 207 S HN 0.145 nan 8.310 nan 0.000 0.515 208 V N 2.418 122.228 119.914 -0.173 0.000 3.650 208 V HA 0.448 4.568 4.120 0.000 0.000 0.271 208 V C 0.033 175.858 176.094 -0.449 0.000 1.281 208 V CA -0.070 62.035 62.300 -0.324 0.000 1.120 208 V CB -1.102 30.505 31.823 -0.361 0.000 0.856 208 V HN 0.643 nan 8.190 nan 0.000 0.443 209 F N 2.424 122.243 119.950 -0.218 0.000 2.472 209 F HA 0.630 5.157 4.527 0.000 0.000 0.364 209 F C 0.264 175.952 175.800 -0.187 0.000 1.090 209 F CA -0.483 57.348 58.000 -0.282 0.000 1.188 209 F CB 0.544 39.275 39.000 -0.448 0.000 1.105 209 F HN 0.094 nan 8.300 nan 0.000 0.536 210 D N 2.215 122.624 120.400 0.014 0.000 2.863 210 D HA 0.388 5.028 4.640 0.000 0.000 0.245 210 D C -0.152 176.154 176.300 0.010 0.000 1.211 210 D CA -0.538 53.464 54.000 0.002 0.000 0.888 210 D CB 1.837 42.632 40.800 -0.009 0.000 1.483 210 D HN 0.273 nan 8.370 nan 0.000 0.533 211 V N 1.165 121.094 119.914 0.025 0.000 3.176 211 V HA 0.225 4.345 4.120 0.000 0.000 0.332 211 V C 1.473 177.601 176.094 0.057 0.000 1.414 211 V CA 0.101 62.431 62.300 0.050 0.000 1.133 211 V CB -0.075 31.810 31.823 0.103 0.000 1.088 211 V HN 0.495 nan 8.190 nan 0.000 0.473 212 T N 2.135 116.714 114.554 0.041 0.000 2.685 212 T HA -0.156 4.194 4.350 0.000 0.000 0.268 212 T C 1.302 176.020 174.700 0.030 0.000 1.034 212 T CA 2.442 64.563 62.100 0.035 0.000 1.149 212 T CB -0.336 68.546 68.868 0.023 0.000 0.860 212 T HN 0.624 nan 8.240 nan 0.000 0.449 213 N N 1.009 119.725 118.700 0.027 0.000 2.273 213 N HA 0.220 4.960 4.740 0.000 0.000 0.231 213 N C -0.846 174.680 175.510 0.028 0.000 1.134 213 N CA 0.007 53.071 53.050 0.024 0.000 0.856 213 N CB 0.888 39.385 38.487 0.017 0.000 1.068 213 N HN 0.208 nan 8.380 nan 0.000 0.510 214 V N 1.025 120.961 119.914 0.037 0.000 2.427 214 V HA 0.208 4.328 4.120 0.000 0.000 0.286 214 V C 0.575 176.694 176.094 0.043 0.000 1.034 214 V CA -0.391 61.934 62.300 0.042 0.000 0.893 214 V CB 2.154 34.009 31.823 0.053 0.000 0.982 214 V HN 0.027 nan 8.190 nan 0.000 0.452 215 D N 2.392 122.814 120.400 0.036 0.000 2.394 215 D HA 0.176 4.816 4.640 0.000 0.000 0.226 215 D C 0.401 176.721 176.300 0.034 0.000 0.990 215 D CA 0.752 54.771 54.000 0.031 0.000 0.902 215 D CB 0.663 41.477 40.800 0.024 0.000 1.038 215 D HN 0.455 nan 8.370 nan 0.000 0.499 216 K N 0.463 120.886 120.400 0.038 0.000 2.513 216 K HA 0.472 4.792 4.320 0.000 0.000 0.251 216 K C -0.873 175.756 176.600 0.048 0.000 0.939 216 K CA -0.500 55.812 56.287 0.041 0.000 0.793 216 K CB 2.920 35.440 32.500 0.034 0.000 1.241 216 K HN -0.159 nan 8.250 nan 0.000 0.431 217 L N 2.947 124.205 121.223 0.058 0.000 2.360 217 L HA 0.458 4.798 4.340 0.000 0.000 0.271 217 L C -2.048 174.851 176.870 0.049 0.000 1.057 217 L CA -2.176 52.699 54.840 0.059 0.000 0.803 217 L CB 0.747 42.859 42.059 0.088 0.000 1.207 217 L HN 0.343 nan 8.230 nan 0.000 0.445 218 P HA 0.076 nan 4.420 nan 0.000 0.264 218 P C -0.810 176.519 177.300 0.048 0.000 1.193 218 P CA -0.199 62.927 63.100 0.044 0.000 0.763 218 P CB 0.606 32.331 31.700 0.041 0.000 0.810 219 A N 3.258 126.108 122.820 0.050 0.000 2.440 219 A HA 0.429 4.749 4.320 0.000 0.000 0.251 219 A C -0.226 177.391 177.584 0.055 0.000 1.089 219 A CA 0.003 52.071 52.037 0.051 0.000 0.779 219 A CB 0.109 19.140 19.000 0.051 0.000 1.022 219 A HN 0.397 nan 8.150 nan 0.000 0.492 220 V N 3.718 123.664 119.914 0.054 0.000 2.623 220 V HA 0.340 4.460 4.120 0.000 0.000 0.304 220 V C -1.044 175.082 176.094 0.052 0.000 1.054 220 V CA -0.805 61.531 62.300 0.060 0.000 0.882 220 V CB 2.054 33.919 31.823 0.070 0.000 1.002 220 V HN 0.966 nan 8.190 nan 0.000 0.424 221 D N 3.101 123.530 120.400 0.048 0.000 2.326 221 D HA 0.662 5.303 4.640 0.000 0.000 0.248 221 D C -0.507 175.819 176.300 0.043 0.000 1.001 221 D CA -0.212 53.807 54.000 0.032 0.000 0.961 221 D CB 2.249 43.054 40.800 0.009 0.000 1.183 221 D HN 0.354 nan 8.370 nan 0.000 0.502 222 I N 1.586 122.179 120.570 0.038 0.000 2.382 222 I HA 0.350 4.520 4.170 0.000 0.000 0.286 222 I C -0.374 175.774 176.117 0.052 0.000 1.002 222 I CA -0.573 60.762 61.300 0.058 0.000 1.135 222 I CB 1.285 39.325 38.000 0.068 0.000 1.288 222 I HN 0.064 nan 8.210 nan 0.000 0.448 223 I N 5.952 126.559 120.570 0.062 0.000 2.377 223 I HA 0.280 4.450 4.170 0.000 0.000 0.293 223 I C -0.635 175.605 176.117 0.204 0.000 0.987 223 I CA -0.812 60.517 61.300 0.048 0.000 1.185 223 I CB 1.579 39.425 38.000 -0.256 0.000 1.341 223 I HN 0.438 nan 8.210 nan 0.000 0.455 224 Y N 4.049 124.420 120.300 0.118 0.000 2.304 224 Y HA 0.518 5.068 4.550 0.000 0.000 0.327 224 Y C 0.691 176.776 175.900 0.308 0.000 1.209 224 Y CA -0.145 58.048 58.100 0.155 0.000 1.299 224 Y CB 1.528 40.072 38.460 0.139 0.000 1.249 224 Y HN 0.553 nan 8.280 nan 0.000 0.519 225 G N 4.732 113.390 108.800 -0.237 0.000 2.368 225 G HA2 0.508 4.468 3.960 0.000 0.000 0.320 225 G HA3 0.508 4.468 3.960 0.000 0.000 0.320 225 G C -2.007 172.970 174.900 0.128 0.000 1.158 225 G CA -0.367 44.711 45.100 -0.037 0.000 0.912 225 G HN 0.754 nan 8.290 nan 0.000 0.456 226 Y N -1.404 118.940 120.300 0.073 0.000 2.779 226 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 226 Y C -0.300 175.649 175.900 0.081 0.000 1.252 226 Y CA -1.595 56.562 58.100 0.095 0.000 1.072 226 Y CB 0.700 39.277 38.460 0.196 0.000 1.343 226 Y HN 0.446 nan 8.280 nan 0.000 0.450 227 Q N 1.741 121.660 119.800 0.198 0.000 2.300 227 Q HA 0.124 4.464 4.340 0.000 0.000 0.280 227 Q C -0.804 175.228 176.000 0.053 0.000 1.033 227 Q CA 1.047 56.904 55.803 0.090 0.000 0.903 227 Q CB 0.099 28.904 28.738 0.112 0.000 1.195 227 Q HN 0.702 nan 8.270 nan 0.000 0.386 228 D N 1.550 121.929 120.400 -0.034 0.000 2.800 228 D HA -0.133 4.507 4.640 0.000 0.000 0.232 228 D C -0.882 175.316 176.300 -0.171 0.000 1.137 228 D CA 1.026 55.000 54.000 -0.042 0.000 0.718 228 D CB -1.011 39.819 40.800 0.050 0.000 1.084 228 D HN 0.695 nan 8.370 nan 0.000 0.432 229 D N 0.242 120.392 120.400 -0.417 0.000 2.371 229 D HA 0.215 4.855 4.640 0.000 0.000 0.256 229 D C -2.213 173.895 176.300 -0.320 0.000 1.193 229 D CA -1.287 52.302 54.000 -0.684 0.000 0.881 229 D CB 0.554 40.846 40.800 -0.846 0.000 1.143 229 D HN 0.066 nan 8.370 nan 0.000 0.473 230 P HA 0.015 nan 4.420 nan 0.000 0.268 230 P C 0.365 177.462 177.300 -0.338 0.000 1.204 230 P CA -0.041 62.768 63.100 -0.485 0.000 0.768 230 P CB 1.103 32.126 31.700 -1.128 0.000 0.842 231 E N 2.768 122.859 120.200 -0.182 0.000 2.371 231 E HA -0.154 4.196 4.350 0.000 0.000 0.194 231 E C 1.048 177.721 176.600 0.122 0.000 1.012 231 E CA 0.424 56.846 56.400 0.036 0.000 0.860 231 E CB -0.251 29.454 29.700 0.008 0.000 0.811 231 E HN 0.544 nan 8.360 nan 0.000 0.502 232 Y N -1.338 119.039 120.300 0.128 0.000 2.616 232 Y HA 0.029 4.579 4.550 0.000 0.000 0.296 232 Y C 1.777 177.732 175.900 0.092 0.000 1.154 232 Y CA 0.185 58.347 58.100 0.102 0.000 1.325 232 Y CB -0.308 38.194 38.460 0.070 0.000 1.007 232 Y HN 0.008 nan 8.280 nan 0.000 0.542 233 M N -0.457 119.136 119.600 -0.013 0.000 2.200 233 M HA -0.108 4.372 4.480 0.000 0.000 0.265 233 M C 1.415 177.660 176.300 -0.092 0.000 1.066 233 M CA 1.347 56.610 55.300 -0.063 0.000 1.127 233 M CB -1.220 31.234 32.600 -0.244 0.000 1.379 233 M HN 0.433 nan 8.290 nan 0.000 0.420 234 Y N 0.801 121.116 120.300 0.025 0.000 2.314 234 Y HA -0.169 4.381 4.550 0.000 0.000 0.293 234 Y C 2.192 178.128 175.900 0.059 0.000 1.129 234 Y CA 0.909 59.026 58.100 0.028 0.000 1.201 234 Y CB -0.634 37.817 38.460 -0.016 0.000 0.999 234 Y HN 0.268 nan 8.280 nan 0.000 0.541 235 D N -0.080 120.457 120.400 0.228 0.000 2.144 235 D HA -0.155 4.485 4.640 0.000 0.000 0.199 235 D C 2.231 178.631 176.300 0.167 0.000 0.984 235 D CA 1.344 55.449 54.000 0.175 0.000 0.834 235 D CB -0.422 40.484 40.800 0.176 0.000 0.955 235 D HN 0.348 nan 8.370 nan 0.000 0.465 236 A N 0.373 123.300 122.820 0.179 0.000 1.930 236 A HA -0.110 4.210 4.320 0.000 0.000 0.217 236 A C 2.417 180.143 177.584 0.236 0.000 1.175 236 A CA 1.534 53.696 52.037 0.208 0.000 0.627 236 A CB -0.374 18.718 19.000 0.154 0.000 0.815 236 A HN 0.144 nan 8.150 nan 0.000 0.443 237 S N -0.108 115.675 115.700 0.139 0.000 2.368 237 S HA -0.059 4.411 4.470 0.000 0.000 0.224 237 S C 1.801 176.491 174.600 0.150 0.000 1.029 237 S CA 1.331 59.602 58.200 0.119 0.000 0.988 237 S CB -0.442 62.800 63.200 0.069 0.000 0.838 237 S HN 0.548 nan 8.310 nan 0.000 0.462 238 I N 1.512 122.165 120.570 0.138 0.000 2.179 238 I HA -0.197 3.973 4.170 0.000 0.000 0.242 238 I C 2.535 178.703 176.117 0.084 0.000 1.088 238 I CA 1.193 62.556 61.300 0.106 0.000 1.357 238 I CB -0.282 37.774 38.000 0.093 0.000 1.051 238 I HN 0.228 nan 8.210 nan 0.000 0.409 239 K N 0.443 120.893 120.400 0.085 0.000 2.147 239 K HA -0.206 4.114 4.320 0.000 0.000 0.205 239 K C 1.492 178.017 176.600 -0.124 0.000 1.049 239 K CA 1.586 57.860 56.287 -0.022 0.000 0.936 239 K CB -0.069 32.400 32.500 -0.052 0.000 0.722 239 K HN 0.426 nan 8.250 nan 0.000 0.446 240 H N -1.169 117.923 119.070 0.036 0.000 2.526 240 H HA 0.206 4.762 4.556 0.000 0.000 0.274 240 H C 0.505 175.852 175.328 0.032 0.000 0.999 240 H CA 0.527 56.594 56.048 0.031 0.000 1.157 240 H CB 0.714 30.495 29.762 0.031 0.000 1.407 240 H HN 0.416 nan 8.280 nan 0.000 0.568 241 G N 1.523 110.386 108.800 0.105 0.000 2.366 241 G HA2 -0.279 3.681 3.960 0.000 0.000 0.299 241 G HA3 -0.279 3.681 3.960 0.000 0.000 0.299 241 G C 0.402 175.351 174.900 0.083 0.000 1.020 241 G CA 0.347 45.493 45.100 0.076 0.000 1.026 241 G HN 0.482 nan 8.290 nan 0.000 0.512 242 V N -2.758 117.212 119.914 0.093 0.000 2.811 242 V HA 0.548 4.668 4.120 0.000 0.000 0.302 242 V C 1.381 177.517 176.094 0.069 0.000 1.063 242 V CA -0.174 62.172 62.300 0.078 0.000 1.088 242 V CB 1.350 33.219 31.823 0.076 0.000 0.982 242 V HN 0.133 nan 8.190 nan 0.000 0.485 243 K N 2.725 123.163 120.400 0.063 0.000 2.305 243 K HA 0.292 4.612 4.320 0.000 0.000 0.199 243 K C 0.703 177.342 176.600 0.066 0.000 1.047 243 K CA 1.073 57.397 56.287 0.061 0.000 0.976 243 K CB 0.283 32.817 32.500 0.056 0.000 0.765 243 K HN 1.008 nan 8.250 nan 0.000 0.474 244 G N 0.363 109.205 108.800 0.070 0.000 2.690 244 G HA2 0.670 4.631 3.960 0.000 0.000 0.293 244 G HA3 0.670 4.631 3.960 0.000 0.000 0.293 244 G C -1.354 173.595 174.900 0.081 0.000 1.399 244 G CA -0.627 44.519 45.100 0.077 0.000 0.890 244 G HN -0.011 nan 8.290 nan 0.000 0.485 245 I N 0.678 121.300 120.570 0.088 0.000 2.534 245 I HA 0.342 4.512 4.170 0.000 0.000 0.288 245 I C -0.700 175.482 176.117 0.109 0.000 1.077 245 I CA -1.029 60.331 61.300 0.101 0.000 1.051 245 I CB 2.519 40.601 38.000 0.136 0.000 1.234 245 I HN 0.140 nan 8.210 nan 0.000 0.425 246 V N 6.093 126.073 119.914 0.111 0.000 2.370 246 V HA 0.233 4.353 4.120 0.000 0.000 0.283 246 V C -0.877 175.316 176.094 0.165 0.000 1.023 246 V CA -0.644 61.724 62.300 0.112 0.000 0.857 246 V CB 1.472 33.352 31.823 0.095 0.000 0.985 246 V HN 0.486 nan 8.190 nan 0.000 0.443 247 Y N 4.743 125.061 120.300 0.030 0.000 2.404 247 Y HA 0.618 5.168 4.550 0.000 0.000 0.344 247 Y C 0.524 176.418 175.900 -0.010 0.000 0.970 247 Y CA -1.313 56.810 58.100 0.038 0.000 1.180 247 Y CB 1.085 39.587 38.460 0.069 0.000 1.138 247 Y HN 0.675 nan 8.280 nan 0.000 0.510 248 A N 6.153 128.734 122.820 -0.398 0.000 3.037 248 A HA 0.451 4.771 4.320 0.000 0.000 0.272 248 A C 0.918 177.933 177.584 -0.947 0.000 1.723 248 A CA 0.168 51.908 52.037 -0.494 0.000 1.413 248 A CB -1.301 17.535 19.000 -0.273 0.000 1.112 248 A HN 1.003 nan 8.150 nan 0.000 0.606 249 G N 0.833 108.957 108.800 -1.128 0.000 2.664 249 G HA2 0.389 4.349 3.960 0.000 0.000 0.242 249 G HA3 0.389 4.349 3.960 0.000 0.000 0.242 249 G C 0.228 174.841 174.900 -0.478 0.000 1.225 249 G CA -0.600 43.855 45.100 -1.074 0.000 0.849 249 G HN 0.618 nan 8.290 nan 0.000 0.581 250 M N 1.727 121.178 119.600 -0.248 0.000 2.188 250 M HA 0.361 4.841 4.480 0.000 0.000 0.354 250 M C 1.289 177.543 176.300 -0.078 0.000 1.342 250 M CA 1.195 56.419 55.300 -0.127 0.000 1.117 250 M CB 0.649 33.230 32.600 -0.032 0.000 1.670 250 M HN 1.102 nan 8.290 nan 0.000 0.466 251 G N 2.633 111.390 108.800 -0.073 0.000 2.583 251 G HA2 -0.291 3.669 3.960 0.000 0.000 0.292 251 G HA3 -0.291 3.669 3.960 0.000 0.000 0.292 251 G C 0.172 175.042 174.900 -0.050 0.000 1.203 251 G CA 0.002 45.075 45.100 -0.045 0.000 0.987 251 G HN 1.056 nan 8.290 nan 0.000 0.554 252 A N 0.917 123.722 122.820 -0.025 0.000 3.074 252 A HA 0.626 4.946 4.320 0.000 0.000 0.251 252 A C 1.998 179.576 177.584 -0.009 0.000 1.695 252 A CA 1.466 53.493 52.037 -0.017 0.000 1.343 252 A CB -1.380 17.619 19.000 -0.001 0.000 1.078 252 A HN 2.831 nan 8.150 nan 0.000 0.644 253 G N 0.055 108.832 108.800 -0.037 0.000 2.179 253 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 253 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 253 G C 0.341 175.321 174.900 0.132 0.000 1.010 253 G CA 0.373 45.473 45.100 0.000 0.000 0.736 253 G HN 0.795 nan 8.290 nan 0.000 0.513 254 S N -0.478 115.274 115.700 0.087 0.000 2.549 254 S HA 0.465 4.935 4.470 0.000 0.000 0.283 254 S C 0.769 175.491 174.600 0.204 0.000 1.320 254 S CA 0.099 58.361 58.200 0.103 0.000 1.058 254 S CB 1.767 64.993 63.200 0.044 0.000 0.882 254 S HN 1.530 nan 8.310 nan 0.000 0.498 255 V N 1.403 121.376 119.914 0.099 0.000 2.612 255 V HA 0.791 4.911 4.120 0.000 0.000 0.301 255 V C 0.391 176.461 176.094 -0.039 0.000 1.046 255 V CA -0.956 61.337 62.300 -0.012 0.000 0.946 255 V CB 1.334 33.030 31.823 -0.211 0.000 1.003 255 V HN 0.881 nan 8.190 nan 0.000 0.459 256 S N 3.371 119.034 115.700 -0.062 0.000 2.671 256 S HA 0.336 4.806 4.470 0.000 0.000 0.272 256 S C 1.030 175.569 174.600 -0.102 0.000 1.174 256 S CA -0.038 58.123 58.200 -0.066 0.000 1.004 256 S CB 0.816 63.975 63.200 -0.068 0.000 1.077 256 S HN 1.034 nan 8.310 nan 0.000 0.553 257 K N 0.381 120.731 120.400 -0.084 0.000 2.148 257 K HA -0.042 4.278 4.320 0.000 0.000 0.204 257 K C 1.990 178.520 176.600 -0.116 0.000 1.050 257 K CA 0.889 57.123 56.287 -0.089 0.000 0.942 257 K CB -0.258 32.206 32.500 -0.061 0.000 0.724 257 K HN 0.512 nan 8.250 nan 0.000 0.446 258 R N 0.624 121.053 120.500 -0.118 0.000 2.093 258 R HA 0.036 4.376 4.340 0.000 0.000 0.224 258 R C 2.651 178.821 176.300 -0.218 0.000 1.101 258 R CA 1.118 57.140 56.100 -0.131 0.000 0.979 258 R CB -0.387 29.852 30.300 -0.101 0.000 0.877 258 R HN 0.448 nan 8.270 nan 0.000 0.441 259 G N 0.982 109.635 108.800 -0.245 0.000 2.408 259 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 259 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 259 G C 1.037 175.597 174.900 -0.566 0.000 1.150 259 G CA 0.878 45.724 45.100 -0.424 0.000 0.776 259 G HN 0.244 nan 8.290 nan 0.000 0.542 260 D N 1.147 121.330 120.400 -0.362 0.000 2.097 260 D HA -0.015 4.625 4.640 0.000 0.000 0.195 260 D C 2.685 178.805 176.300 -0.299 0.000 0.989 260 D CA 1.488 55.309 54.000 -0.300 0.000 0.827 260 D CB -0.430 40.258 40.800 -0.187 0.000 0.966 260 D HN 0.217 nan 8.370 nan 0.000 0.456 261 A N -0.090 122.572 122.820 -0.263 0.000 1.930 261 A HA 0.085 4.405 4.320 0.000 0.000 0.217 261 A C 2.358 179.774 177.584 -0.280 0.000 1.175 261 A CA 1.847 53.757 52.037 -0.213 0.000 0.627 261 A CB -1.112 17.802 19.000 -0.145 0.000 0.815 261 A HN 0.364 nan 8.150 nan 0.000 0.443 262 G N -0.226 108.287 108.800 -0.479 0.000 2.422 262 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 262 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 262 G C 1.498 175.984 174.900 -0.690 0.000 1.140 262 G CA 1.016 45.715 45.100 -0.669 0.000 0.775 262 G HN 0.470 nan 8.290 nan 0.000 0.545 263 I N -0.053 120.088 120.570 -0.716 0.000 2.233 263 I HA -0.070 4.100 4.170 0.000 0.000 0.243 263 I C 2.982 178.976 176.117 -0.204 0.000 1.093 263 I CA 0.674 61.733 61.300 -0.401 0.000 1.380 263 I CB -0.157 37.615 38.000 -0.381 0.000 1.067 263 I HN 0.063 nan 8.210 nan 0.000 0.413 264 R N 0.727 121.109 120.500 -0.196 0.000 2.120 264 R HA -0.185 4.155 4.340 0.000 0.000 0.234 264 R C 2.261 178.511 176.300 -0.084 0.000 1.123 264 R CA 1.076 57.105 56.100 -0.118 0.000 0.975 264 R CB -0.273 29.962 30.300 -0.109 0.000 0.866 264 R HN 0.311 nan 8.270 nan 0.000 0.446 265 K N 0.736 121.079 120.400 -0.095 0.000 2.097 265 K HA -0.066 4.254 4.320 0.000 0.000 0.205 265 K C 2.004 178.594 176.600 -0.017 0.000 1.050 265 K CA 1.182 57.440 56.287 -0.048 0.000 0.938 265 K CB 0.008 32.482 32.500 -0.043 0.000 0.718 265 K HN 0.142 nan 8.250 nan 0.000 0.442 266 A N 1.301 124.112 122.820 -0.015 0.000 1.897 266 A HA -0.135 4.185 4.320 0.000 0.000 0.215 266 A C 1.755 179.348 177.584 0.016 0.000 1.181 266 A CA 1.362 53.416 52.037 0.029 0.000 0.620 266 A CB -0.354 18.689 19.000 0.071 0.000 0.821 266 A HN 0.418 nan 8.150 nan 0.000 0.443 267 E N 0.433 120.628 120.200 -0.009 0.000 2.153 267 E HA -0.142 4.208 4.350 0.000 0.000 0.194 267 E C 2.186 178.784 176.600 -0.003 0.000 0.988 267 E CA 1.325 57.721 56.400 -0.007 0.000 0.811 267 E CB -0.174 29.512 29.700 -0.023 0.000 0.746 267 E HN 0.790 nan 8.360 nan 0.000 0.466 268 S N 0.523 116.219 115.700 -0.008 0.000 2.481 268 S HA -0.006 4.464 4.470 0.000 0.000 0.231 268 S C 1.538 176.141 174.600 0.005 0.000 0.996 268 S CA 0.527 58.724 58.200 -0.004 0.000 0.942 268 S CB 0.129 63.323 63.200 -0.010 0.000 0.768 268 S HN 0.003 nan 8.310 nan 0.000 0.520 269 K N 0.821 121.229 120.400 0.012 0.000 2.387 269 K HA 0.310 4.630 4.320 0.000 0.000 0.198 269 K C 1.295 177.910 176.600 0.024 0.000 1.022 269 K CA 0.528 56.826 56.287 0.020 0.000 1.128 269 K CB -0.045 32.472 32.500 0.028 0.000 0.853 269 K HN 0.561 nan 8.250 nan 0.000 0.523 270 G N 1.704 110.517 108.800 0.022 0.000 2.157 270 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 270 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 270 G C 0.159 175.080 174.900 0.034 0.000 0.979 270 G CA -0.204 44.911 45.100 0.026 0.000 0.650 270 G HN 0.301 nan 8.290 nan 0.000 0.529 271 I N 1.622 122.215 120.570 0.037 0.000 2.396 271 I HA 0.268 4.438 4.170 0.000 0.000 0.289 271 I C 0.891 177.034 176.117 0.043 0.000 1.056 271 I CA -0.649 60.679 61.300 0.048 0.000 1.365 271 I CB 1.343 39.379 38.000 0.060 0.000 1.407 271 I HN -0.118 nan 8.210 nan 0.000 0.509 272 V N 8.073 128.018 119.914 0.050 0.000 2.470 272 V HA 0.118 4.238 4.120 0.000 0.000 0.276 272 V C 0.300 176.419 176.094 0.042 0.000 1.040 272 V CA -0.306 62.021 62.300 0.045 0.000 1.008 272 V CB 1.049 32.910 31.823 0.064 0.000 0.990 272 V HN 0.387 nan 8.190 nan 0.000 0.477 273 V N 6.032 125.957 119.914 0.019 0.000 2.483 273 V HA 0.527 4.647 4.120 0.000 0.000 0.295 273 V C -0.133 175.940 176.094 -0.036 0.000 1.035 273 V CA -0.570 61.741 62.300 0.018 0.000 0.896 273 V CB 1.952 33.787 31.823 0.019 0.000 0.986 273 V HN 0.577 nan 8.190 nan 0.000 0.447 274 V N 5.144 125.028 119.914 -0.049 0.000 2.487 274 V HA 0.474 4.594 4.120 0.000 0.000 0.298 274 V C 0.000 176.059 176.094 -0.058 0.000 1.028 274 V CA -0.849 61.347 62.300 -0.173 0.000 0.860 274 V CB 1.918 33.497 31.823 -0.407 0.000 0.991 274 V HN 0.807 nan 8.190 nan 0.000 0.427 275 R N 2.571 123.045 120.500 -0.044 0.000 2.210 275 R HA 0.507 4.847 4.340 0.000 0.000 0.338 275 R C 0.219 176.509 176.300 -0.016 0.000 1.062 275 R CA 0.028 56.169 56.100 0.069 0.000 0.902 275 R CB 1.311 31.682 30.300 0.117 0.000 1.050 275 R HN 0.737 nan 8.270 nan 0.000 0.461 276 S N 1.206 116.883 115.700 -0.038 0.000 2.667 276 S HA 0.499 4.970 4.470 0.000 0.000 0.292 276 S C -0.465 174.052 174.600 -0.138 0.000 1.108 276 S CA -0.524 57.636 58.200 -0.066 0.000 0.992 276 S CB 1.516 64.694 63.200 -0.037 0.000 1.269 276 S HN 0.459 nan 8.310 nan 0.000 0.528 277 S N -0.945 114.678 115.700 -0.128 0.000 2.536 277 S HA 0.432 4.902 4.470 0.000 0.000 0.287 277 S C 0.348 174.846 174.600 -0.169 0.000 1.101 277 S CA -0.763 57.338 58.200 -0.164 0.000 0.950 277 S CB 1.200 64.344 63.200 -0.092 0.000 1.056 277 S HN 0.744 nan 8.310 nan 0.000 0.481 278 R N 1.639 121.996 120.500 -0.239 0.000 2.297 278 R HA 0.074 4.414 4.340 0.000 0.000 0.197 278 R C 1.529 177.790 176.300 -0.066 0.000 0.943 278 R CA 1.216 57.199 56.100 -0.196 0.000 1.038 278 R CB -1.057 28.971 30.300 -0.454 0.000 0.957 278 R HN 0.680 nan 8.270 nan 0.000 0.484 279 T N -2.476 112.036 114.554 -0.069 0.000 2.652 279 T HA 0.017 4.367 4.350 0.000 0.000 0.267 279 T C 1.769 176.459 174.700 -0.017 0.000 1.039 279 T CA 1.496 63.576 62.100 -0.034 0.000 1.153 279 T CB -0.311 68.535 68.868 -0.035 0.000 0.863 279 T HN 0.500 nan 8.240 nan 0.000 0.428 280 G N 0.174 108.962 108.800 -0.019 0.000 2.421 280 G HA2 0.097 4.057 3.960 0.000 0.000 0.188 280 G HA3 0.097 4.057 3.960 0.000 0.000 0.188 280 G C 0.281 175.172 174.900 -0.014 0.000 1.001 280 G CA 0.334 45.425 45.100 -0.013 0.000 0.693 280 G HN 1.644 nan 8.290 nan 0.000 0.479 281 S N -1.344 114.346 115.700 -0.017 0.000 2.636 281 S HA 0.896 5.366 4.470 0.000 0.000 0.266 281 S C 0.178 174.771 174.600 -0.013 0.000 1.147 281 S CA 0.655 58.846 58.200 -0.014 0.000 0.815 281 S CB 1.575 64.758 63.200 -0.028 0.000 1.119 281 S HN 2.492 nan 8.310 nan 0.000 0.470 282 G N -0.070 108.725 108.800 -0.008 0.000 2.603 282 G HA2 0.161 4.121 3.960 0.000 0.000 0.686 282 G HA3 0.161 4.121 3.960 0.000 0.000 0.686 282 G C -1.279 173.633 174.900 0.019 0.000 1.286 282 G CA -0.535 44.564 45.100 -0.002 0.000 0.871 282 G HN 1.106 nan 8.290 nan 0.000 0.568 283 I N 0.474 121.059 120.570 0.025 0.000 2.342 283 I HA 0.366 4.536 4.170 0.000 0.000 0.291 283 I C 0.837 176.978 176.117 0.040 0.000 1.010 283 I CA -0.644 60.686 61.300 0.049 0.000 1.308 283 I CB 1.182 39.216 38.000 0.056 0.000 1.400 283 I HN 0.346 nan 8.210 nan 0.000 0.488 284 V N 9.357 129.300 119.914 0.048 0.000 2.353 284 V HA 0.224 4.344 4.120 0.000 0.000 0.264 284 V C -1.833 174.297 176.094 0.060 0.000 1.049 284 V CA -1.318 61.003 62.300 0.035 0.000 0.896 284 V CB 0.879 32.711 31.823 0.014 0.000 1.025 284 V HN 0.612 nan 8.190 nan 0.000 0.475 285 P HA 0.367 nan 4.420 nan 0.000 0.276 285 P C -2.752 174.586 177.300 0.063 0.000 1.244 285 P CA -2.000 61.139 63.100 0.066 0.000 0.801 285 P CB 0.232 31.956 31.700 0.040 0.000 1.006 286 P HA 0.198 nan 4.420 nan 0.000 0.269 286 P C -0.675 176.646 177.300 0.034 0.000 1.209 286 P CA 0.758 63.897 63.100 0.065 0.000 0.776 286 P CB 0.192 31.937 31.700 0.074 0.000 0.876 287 D N 0.773 121.187 120.400 0.023 0.000 2.591 287 D HA 0.336 4.976 4.640 0.000 0.000 0.222 287 D C 0.307 176.609 176.300 0.003 0.000 1.360 287 D CA -0.564 53.442 54.000 0.011 0.000 0.967 287 D CB 1.150 41.955 40.800 0.008 0.000 1.456 287 D HN 0.176 nan 8.370 nan 0.000 0.588 288 A N 2.351 125.172 122.820 0.002 0.000 2.119 288 A HA 0.193 4.513 4.320 0.000 0.000 0.217 288 A C 1.823 179.400 177.584 -0.011 0.000 1.153 288 A CA 1.376 53.411 52.037 -0.004 0.000 0.692 288 A CB -0.168 18.831 19.000 -0.002 0.000 0.799 288 A HN 0.545 nan 8.150 nan 0.000 0.458 289 G N -1.416 107.377 108.800 -0.011 0.000 2.712 289 G HA2 0.197 4.157 3.960 0.000 0.000 0.212 289 G HA3 0.197 4.157 3.960 0.000 0.000 0.212 289 G C 0.639 175.524 174.900 -0.025 0.000 1.142 289 G CA -0.001 45.089 45.100 -0.017 0.000 0.789 289 G HN 0.560 nan 8.290 nan 0.000 0.535 290 Q N 0.268 120.053 119.800 -0.024 0.000 2.345 290 Q HA 0.360 4.700 4.340 0.000 0.000 0.268 290 Q C -2.515 173.460 176.000 -0.043 0.000 1.054 290 Q CA -2.037 53.744 55.803 -0.036 0.000 0.835 290 Q CB 2.887 31.610 28.738 -0.025 0.000 1.339 290 Q HN 0.064 nan 8.270 nan 0.000 0.447 291 P HA 0.329 nan 4.420 nan 0.000 0.276 291 P C -0.059 177.204 177.300 -0.062 0.000 1.252 291 P CA 0.211 63.270 63.100 -0.068 0.000 0.802 291 P CB 0.735 32.377 31.700 -0.098 0.000 1.035 292 G N -0.455 108.313 108.800 -0.053 0.000 2.781 292 G HA2 -0.129 3.831 3.960 0.000 0.000 0.683 292 G HA3 -0.129 3.831 3.960 0.000 0.000 0.683 292 G C -0.821 174.047 174.900 -0.053 0.000 1.390 292 G CA -0.606 44.464 45.100 -0.050 0.000 0.850 292 G HN 0.545 nan 8.290 nan 0.000 0.557 293 L N -0.676 120.496 121.223 -0.085 0.000 2.448 293 L HA 0.756 5.096 4.340 0.000 0.000 0.258 293 L C 1.164 177.940 176.870 -0.156 0.000 1.104 293 L CA -0.925 53.842 54.840 -0.122 0.000 0.800 293 L CB 1.235 43.182 42.059 -0.187 0.000 1.241 293 L HN 0.964 nan 8.230 nan 0.000 0.472 294 V N -2.042 117.766 119.914 -0.177 0.000 2.581 294 V HA 0.610 4.730 4.120 0.000 0.000 0.303 294 V C 0.452 176.383 176.094 -0.272 0.000 1.041 294 V CA -0.481 61.730 62.300 -0.149 0.000 0.907 294 V CB 1.289 33.100 31.823 -0.020 0.000 0.994 294 V HN 0.831 nan 8.190 nan 0.000 0.442 295 A N 1.834 124.541 122.820 -0.189 0.000 2.238 295 A HA 0.174 4.494 4.320 0.000 0.000 0.208 295 A C 1.101 178.761 177.584 0.127 0.000 1.177 295 A CA 0.815 52.795 52.037 -0.094 0.000 0.804 295 A CB -0.967 18.021 19.000 -0.019 0.000 0.823 295 A HN 1.372 nan 8.150 nan 0.000 0.482 296 D N -0.743 119.707 120.400 0.083 0.000 3.798 296 D HA -0.265 4.375 4.640 0.000 0.000 0.150 296 D C 1.129 177.514 176.300 0.142 0.000 0.953 296 D CA 2.655 56.759 54.000 0.173 0.000 1.089 296 D CB -1.229 39.716 40.800 0.240 0.000 0.535 296 D HN 0.669 nan 8.370 nan 0.000 0.563 297 S N 0.169 115.964 115.700 0.159 0.000 2.577 297 S HA 0.337 4.807 4.470 0.000 0.000 0.219 297 S C 1.048 175.711 174.600 0.106 0.000 0.962 297 S CA -0.340 57.933 58.200 0.123 0.000 0.921 297 S CB -0.102 63.184 63.200 0.143 0.000 0.789 297 S HN 0.355 nan 8.310 nan 0.000 0.497 298 L N 3.590 124.881 121.223 0.114 0.000 2.410 298 L HA 0.283 4.623 4.340 0.000 0.000 0.273 298 L C 0.933 177.829 176.870 0.044 0.000 1.152 298 L CA -0.484 54.391 54.840 0.058 0.000 0.855 298 L CB 0.814 42.939 42.059 0.110 0.000 1.129 298 L HN 0.372 nan 8.230 nan 0.000 0.463 299 S N 3.039 118.736 115.700 -0.005 0.000 2.600 299 S HA 0.238 4.708 4.470 0.000 0.000 0.265 299 S C -1.846 172.764 174.600 0.018 0.000 1.325 299 S CA -1.123 57.077 58.200 -0.000 0.000 1.002 299 S CB 0.870 64.063 63.200 -0.012 0.000 0.921 299 S HN 0.411 nan 8.310 nan 0.000 0.554 300 P HA -0.073 nan 4.420 nan 0.000 0.215 300 P C 1.561 178.894 177.300 0.054 0.000 1.153 300 P CA 1.984 65.104 63.100 0.034 0.000 0.853 300 P CB -0.266 31.447 31.700 0.022 0.000 0.788 301 A N -0.002 122.842 122.820 0.040 0.000 1.873 301 A HA -0.205 4.115 4.320 0.000 0.000 0.215 301 A C 2.074 179.689 177.584 0.052 0.000 1.186 301 A CA 1.750 53.816 52.037 0.047 0.000 0.616 301 A CB -0.995 18.027 19.000 0.038 0.000 0.823 301 A HN 0.155 nan 8.150 nan 0.000 0.442 302 K N -0.067 120.330 120.400 -0.004 0.000 2.155 302 K HA 0.002 4.322 4.320 0.000 0.000 0.203 302 K C 2.236 178.863 176.600 0.046 0.000 1.052 302 K CA 1.177 57.423 56.287 -0.068 0.000 0.948 302 K CB -0.115 32.115 32.500 -0.450 0.000 0.728 302 K HN 0.389 nan 8.250 nan 0.000 0.448 303 S N 1.214 116.979 115.700 0.109 0.000 2.382 303 S HA -0.149 4.321 4.470 0.000 0.000 0.228 303 S C 1.917 176.677 174.600 0.266 0.000 1.027 303 S CA 1.097 59.482 58.200 0.308 0.000 0.991 303 S CB -0.140 63.247 63.200 0.311 0.000 0.823 303 S HN 0.322 nan 8.310 nan 0.000 0.469 304 R N 1.012 121.610 120.500 0.162 0.000 2.073 304 R HA -0.080 4.260 4.340 0.000 0.000 0.234 304 R C 1.985 178.340 176.300 0.092 0.000 1.134 304 R CA 1.422 57.598 56.100 0.127 0.000 0.952 304 R CB -0.339 30.019 30.300 0.097 0.000 0.850 304 R HN 0.262 nan 8.270 nan 0.000 0.433 305 I N 1.254 121.881 120.570 0.095 0.000 2.163 305 I HA -0.268 3.902 4.170 0.000 0.000 0.243 305 I C 2.409 178.428 176.117 -0.164 0.000 1.085 305 I CA 1.004 62.327 61.300 0.039 0.000 1.347 305 I CB -1.202 36.887 38.000 0.148 0.000 1.044 305 I HN 0.316 nan 8.210 nan 0.000 0.408 306 L N 0.541 121.681 121.223 -0.138 0.000 2.083 306 L HA -0.169 4.171 4.340 0.000 0.000 0.209 306 L C 2.293 178.922 176.870 -0.402 0.000 1.083 306 L CA 1.520 56.083 54.840 -0.462 0.000 0.752 306 L CB -0.797 40.946 42.059 -0.526 0.000 0.899 306 L HN 0.130 nan 8.230 nan 0.000 0.433 307 L N -0.817 120.378 121.223 -0.045 0.000 2.046 307 L HA -0.185 4.155 4.340 0.000 0.000 0.208 307 L C 2.380 179.244 176.870 -0.010 0.000 1.077 307 L CA 1.915 56.826 54.840 0.119 0.000 0.747 307 L CB -0.476 41.738 42.059 0.259 0.000 0.896 307 L HN 0.308 nan 8.230 nan 0.000 0.432 308 M N -1.333 118.236 119.600 -0.050 0.000 2.108 308 M HA -0.265 4.215 4.480 0.000 0.000 0.261 308 M C 2.172 178.387 176.300 -0.140 0.000 1.066 308 M CA 1.882 57.150 55.300 -0.054 0.000 1.107 308 M CB -0.521 32.067 32.600 -0.019 0.000 1.356 308 M HN 0.273 nan 8.290 nan 0.000 0.406 309 L N -0.570 120.446 121.223 -0.344 0.000 2.156 309 L HA -0.075 4.265 4.340 0.000 0.000 0.208 309 L C 2.805 179.488 176.870 -0.311 0.000 1.095 309 L CA 0.745 55.294 54.840 -0.485 0.000 0.770 309 L CB -0.822 40.614 42.059 -1.038 0.000 0.914 309 L HN 0.282 nan 8.230 nan 0.000 0.439 310 A N 0.179 122.816 122.820 -0.306 0.000 1.969 310 A HA -0.103 4.217 4.320 0.000 0.000 0.218 310 A C 2.137 179.795 177.584 0.124 0.000 1.169 310 A CA 1.131 53.172 52.037 0.007 0.000 0.635 310 A CB -0.561 18.507 19.000 0.112 0.000 0.810 310 A HN 0.382 nan 8.150 nan 0.000 0.445 311 L N 0.340 121.600 121.223 0.062 0.000 2.622 311 L HA -0.065 4.275 4.340 0.000 0.000 0.233 311 L C 2.467 179.373 176.870 0.061 0.000 1.156 311 L CA 1.260 56.146 54.840 0.076 0.000 0.866 311 L CB -0.403 41.693 42.059 0.062 0.000 0.980 311 L HN 0.640 nan 8.230 nan 0.000 0.448 312 T N -4.566 110.016 114.554 0.048 0.000 3.067 312 T HA 0.006 4.356 4.350 0.000 0.000 0.257 312 T C 1.642 176.375 174.700 0.056 0.000 1.105 312 T CA 0.256 62.381 62.100 0.042 0.000 1.104 312 T CB 0.144 69.026 68.868 0.024 0.000 0.925 312 T HN 0.286 nan 8.240 nan 0.000 0.498 313 K N 0.038 120.489 120.400 0.086 0.000 2.350 313 K HA 0.299 4.619 4.320 0.000 0.000 0.196 313 K C 0.707 177.371 176.600 0.107 0.000 1.084 313 K CA 0.310 56.649 56.287 0.087 0.000 0.967 313 K CB 0.818 33.369 32.500 0.086 0.000 0.950 313 K HN 0.303 nan 8.250 nan 0.000 0.512 314 T N -0.768 113.869 114.554 0.138 0.000 2.733 314 T HA 0.110 4.460 4.350 0.000 0.000 0.312 314 T C -0.500 174.269 174.700 0.116 0.000 1.590 314 T CA -0.408 61.763 62.100 0.117 0.000 1.005 314 T CB 1.689 70.630 68.868 0.123 0.000 1.528 314 T HN 0.133 nan 8.240 nan 0.000 0.496 315 T N -0.740 113.865 114.554 0.085 0.000 3.043 315 T HA 0.326 4.676 4.350 0.000 0.000 0.272 315 T C 0.506 175.245 174.700 0.066 0.000 0.990 315 T CA -0.316 61.830 62.100 0.077 0.000 0.897 315 T CB -0.191 68.711 68.868 0.057 0.000 1.111 315 T HN 0.535 nan 8.240 nan 0.000 0.529 316 N N 2.877 121.612 118.700 0.059 0.000 2.452 316 N HA 0.111 4.851 4.740 0.000 0.000 0.266 316 N C -1.870 173.665 175.510 0.042 0.000 1.175 316 N CA -1.321 51.752 53.050 0.039 0.000 0.945 316 N CB 1.726 40.225 38.487 0.021 0.000 1.063 316 N HN -0.013 nan 8.380 nan 0.000 0.472 317 P HA -0.122 nan 4.420 nan 0.000 0.216 317 P C 0.851 178.168 177.300 0.027 0.000 1.153 317 P CA 1.405 64.525 63.100 0.032 0.000 0.858 317 P CB 0.172 31.882 31.700 0.018 0.000 0.789 318 A N -0.702 122.126 122.820 0.012 0.000 1.898 318 A HA -0.138 4.182 4.320 0.000 0.000 0.216 318 A C 2.317 179.884 177.584 -0.029 0.000 1.181 318 A CA 1.790 53.830 52.037 0.005 0.000 0.620 318 A CB -1.644 17.356 19.000 -0.000 0.000 0.819 318 A HN 0.039 nan 8.150 nan 0.000 0.442 319 V N 0.295 120.167 119.914 -0.071 0.000 2.427 319 V HA -0.239 3.881 4.120 0.000 0.000 0.248 319 V C 2.368 178.256 176.094 -0.343 0.000 1.051 319 V CA 1.889 64.054 62.300 -0.224 0.000 1.048 319 V CB -0.701 31.004 31.823 -0.196 0.000 0.666 319 V HN 0.559 nan 8.190 nan 0.000 0.456 320 I N -0.180 120.372 120.570 -0.031 0.000 2.353 320 I HA -0.222 3.948 4.170 0.000 0.000 0.248 320 I C 2.604 178.911 176.117 0.318 0.000 1.119 320 I CA 1.272 62.721 61.300 0.249 0.000 1.417 320 I CB -0.305 37.875 38.000 0.299 0.000 1.078 320 I HN 0.331 nan 8.210 nan 0.000 0.421 321 Q N 1.335 121.224 119.800 0.148 0.000 2.119 321 Q HA -0.218 4.122 4.340 0.000 0.000 0.201 321 Q C 1.618 177.714 176.000 0.159 0.000 0.972 321 Q CA 1.810 57.685 55.803 0.120 0.000 0.847 321 Q CB -0.138 28.640 28.738 0.067 0.000 0.903 321 Q HN 0.387 nan 8.270 nan 0.000 0.433 322 D N -0.958 119.509 120.400 0.112 0.000 2.144 322 D HA -0.166 4.474 4.640 0.000 0.000 0.199 322 D C 1.543 177.987 176.300 0.239 0.000 0.984 322 D CA 1.081 55.162 54.000 0.134 0.000 0.834 322 D CB -0.336 40.451 40.800 -0.021 0.000 0.955 322 D HN 0.335 nan 8.370 nan 0.000 0.465 323 Y N 0.039 120.497 120.300 0.263 0.000 2.128 323 Y HA -0.147 4.403 4.550 0.000 0.000 0.284 323 Y C 2.297 178.338 175.900 0.235 0.000 1.154 323 Y CA 0.518 58.792 58.100 0.291 0.000 1.149 323 Y CB -1.011 37.543 38.460 0.156 0.000 0.976 323 Y HN -0.028 nan 8.280 nan 0.000 0.505 324 F N -1.061 119.046 119.950 0.262 0.000 2.269 324 F HA -0.208 4.319 4.527 0.000 0.000 0.301 324 F C 2.236 178.070 175.800 0.057 0.000 1.082 324 F CA 1.470 59.527 58.000 0.094 0.000 1.360 324 F CB -0.340 38.619 39.000 -0.067 0.000 1.041 324 F HN 0.219 nan 8.300 nan 0.000 0.512 325 H N -1.767 117.504 119.070 0.335 0.000 2.548 325 H HA 0.353 4.909 4.556 0.000 0.000 0.265 325 H C 1.847 177.282 175.328 0.179 0.000 0.969 325 H CA 0.884 57.064 56.048 0.220 0.000 1.155 325 H CB 0.138 29.996 29.762 0.160 0.000 1.394 325 H HN 0.280 nan 8.280 nan 0.000 0.570 326 A N -0.587 122.422 122.820 0.314 0.000 2.127 326 A HA 0.189 4.509 4.320 0.000 0.000 0.204 326 A C 0.186 177.789 177.584 0.032 0.000 1.243 326 A CA -0.084 52.051 52.037 0.163 0.000 0.887 326 A CB 0.329 19.416 19.000 0.145 0.000 0.933 326 A HN 0.082 nan 8.150 nan 0.000 0.479 327 Y N 0.000 120.393 120.300 0.155 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 327 Y CA 0.000 58.179 58.100 0.132 0.000 1.940 327 Y CB 0.000 38.527 38.460 0.112 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758