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 1qot_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDDLSFNFDK FVPNQKNIIF QGDASVSTTG VLQVTKVSXX TTTSIGRALY DATA SEQUENCE AAPIQIWDSI TGKVASFATS FSFVVKADKS DGVDGLAFFL APANSQIPSG DATA SEQUENCE SSAGMFGLFS SSDSKSSNQI IAVEFDTYFG KAYNPWDPDF KHIGIDVNSI DATA SEQUENCE KSIKTVKWDW RNGEVADVVI TYRAPTKSLT VCLSYPSDGT SNIITASVDL DATA SEQUENCE KAILPEWVSV GFSGGVGNAA EFETHDVLSW YFTSNLE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.598 174.600 -0.003 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 3 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 4 D N 1.038 121.432 120.400 -0.010 0.000 2.357 4 D HA 0.274 4.914 4.640 -0.000 0.000 0.242 4 D C -0.064 176.233 176.300 -0.006 0.000 1.153 4 D CA -0.133 53.856 54.000 -0.017 0.000 0.918 4 D CB 0.795 41.570 40.800 -0.042 0.000 1.181 4 D HN 0.540 nan 8.370 nan 0.000 0.435 5 D N -0.657 119.743 120.400 -0.000 0.000 2.158 5 D HA -0.055 4.585 4.640 -0.000 0.000 0.197 5 D C 0.191 176.512 176.300 0.035 0.000 0.995 5 D CA 1.233 55.245 54.000 0.021 0.000 0.846 5 D CB 0.178 40.989 40.800 0.019 0.000 0.941 5 D HN 0.163 nan 8.370 nan 0.000 0.456 6 L N -1.470 119.759 121.223 0.009 0.000 2.612 6 L HA 0.450 4.790 4.340 -0.000 0.000 0.256 6 L C -1.926 174.884 176.870 -0.100 0.000 0.949 6 L CA -0.452 54.397 54.840 0.015 0.000 0.867 6 L CB 2.112 44.235 42.059 0.106 0.000 1.417 6 L HN -0.123 nan 8.230 nan 0.000 0.414 7 S N 2.896 118.517 115.700 -0.131 0.000 2.584 7 S HA 0.719 5.189 4.470 -0.000 0.000 0.282 7 S C -1.239 173.200 174.600 -0.268 0.000 1.138 7 S CA -0.629 57.377 58.200 -0.323 0.000 0.987 7 S CB 0.464 63.537 63.200 -0.212 0.000 1.137 7 S HN 1.088 nan 8.310 nan 0.000 0.457 8 F N 1.078 120.744 119.950 -0.473 0.000 2.593 8 F HA 0.931 5.458 4.527 -0.000 0.000 0.320 8 F C -0.736 174.689 175.800 -0.625 0.000 1.060 8 F CA -1.164 56.493 58.000 -0.571 0.000 0.940 8 F CB 1.308 39.806 39.000 -0.838 0.000 1.268 8 F HN 0.681 nan 8.300 nan 0.000 0.475 9 N N 0.787 119.332 118.700 -0.258 0.000 2.425 9 N HA 0.563 5.303 4.740 -0.000 0.000 0.289 9 N C -2.391 172.964 175.510 -0.258 0.000 1.074 9 N CA -0.430 52.528 53.050 -0.154 0.000 0.905 9 N CB 1.289 39.852 38.487 0.127 0.000 1.586 9 N HN 0.532 nan 8.380 nan 0.000 0.490 10 F N 1.763 121.780 119.950 0.112 0.000 2.403 10 F HA 0.385 4.912 4.527 -0.000 0.000 0.355 10 F C 0.831 176.571 175.800 -0.100 0.000 1.119 10 F CA -1.014 56.938 58.000 -0.081 0.000 1.007 10 F CB 1.700 40.517 39.000 -0.305 0.000 1.194 10 F HN 0.499 nan 8.300 nan 0.000 0.443 11 D N 1.665 122.125 120.400 0.101 0.000 2.333 11 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 11 D C 0.822 177.137 176.300 0.026 0.000 0.984 11 D CA 0.855 54.898 54.000 0.071 0.000 0.873 11 D CB 0.748 41.588 40.800 0.066 0.000 0.935 11 D HN 0.347 nan 8.370 nan 0.000 0.521 12 K N 0.132 120.495 120.400 -0.061 0.000 2.579 12 K HA 0.262 4.582 4.320 -0.000 0.000 0.284 12 K C -1.962 174.508 176.600 -0.216 0.000 0.990 12 K CA -0.627 55.631 56.287 -0.048 0.000 0.880 12 K CB 0.767 33.303 32.500 0.059 0.000 1.488 12 K HN -0.246 nan 8.250 nan 0.000 0.425 13 F N 0.417 120.437 119.950 0.116 0.000 2.507 13 F HA 0.521 5.048 4.527 -0.000 0.000 0.327 13 F C 0.357 176.190 175.800 0.055 0.000 1.068 13 F CA -0.775 57.259 58.000 0.055 0.000 0.965 13 F CB 2.126 41.169 39.000 0.070 0.000 1.192 13 F HN 0.351 nan 8.300 nan 0.000 0.476 14 V N -0.049 119.996 119.914 0.219 0.000 2.630 14 V HA 0.649 4.769 4.120 -0.000 0.000 0.305 14 V C -2.838 173.333 176.094 0.129 0.000 1.046 14 V CA -3.160 59.225 62.300 0.141 0.000 0.934 14 V CB 1.374 33.255 31.823 0.097 0.000 1.003 14 V HN 0.475 nan 8.190 nan 0.000 0.451 15 P HA 0.189 nan 4.420 nan 0.000 0.263 15 P C -0.172 177.140 177.300 0.020 0.000 1.195 15 P CA 0.711 63.821 63.100 0.017 0.000 0.762 15 P CB -0.213 31.489 31.700 0.004 0.000 0.799 16 N N 0.338 119.024 118.700 -0.024 0.000 2.746 16 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 16 N C -0.284 175.322 175.510 0.161 0.000 1.055 16 N CA 0.356 53.430 53.050 0.041 0.000 0.699 16 N CB -1.069 37.420 38.487 0.003 0.000 0.919 16 N HN 0.556 nan 8.380 nan 0.000 0.548 17 Q N 0.789 120.747 119.800 0.262 0.000 2.255 17 Q HA 0.027 4.367 4.340 -0.000 0.000 0.280 17 Q C 0.681 176.775 176.000 0.156 0.000 1.068 17 Q CA 0.356 56.268 55.803 0.181 0.000 0.911 17 Q CB 0.600 29.439 28.738 0.167 0.000 1.157 17 Q HN 0.286 nan 8.270 nan 0.000 0.380 18 K N 2.154 122.602 120.400 0.081 0.000 2.525 18 K HA -0.052 4.268 4.320 -0.000 0.000 0.192 18 K C 0.321 176.908 176.600 -0.021 0.000 1.029 18 K CA 0.613 56.925 56.287 0.042 0.000 1.029 18 K CB 0.220 32.739 32.500 0.032 0.000 0.814 18 K HN 0.610 nan 8.250 nan 0.000 0.503 19 N N 0.218 118.898 118.700 -0.033 0.000 2.238 19 N HA 0.047 4.787 4.740 -0.000 0.000 0.222 19 N C -0.470 174.949 175.510 -0.152 0.000 1.133 19 N CA -0.035 52.958 53.050 -0.095 0.000 0.854 19 N CB 0.489 38.999 38.487 0.039 0.000 1.041 19 N HN -0.087 nan 8.380 nan 0.000 0.510 20 I N 1.372 121.824 120.570 -0.197 0.000 2.499 20 I HA 0.383 4.552 4.170 -0.000 0.000 0.288 20 I C -0.360 175.429 176.117 -0.548 0.000 1.048 20 I CA -0.810 60.275 61.300 -0.357 0.000 1.062 20 I CB 2.034 39.731 38.000 -0.504 0.000 1.238 20 I HN -0.038 nan 8.210 nan 0.000 0.426 21 I N 6.127 126.436 120.570 -0.435 0.000 2.325 21 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 21 I C -0.602 175.282 176.117 -0.389 0.000 1.019 21 I CA -0.330 60.784 61.300 -0.311 0.000 1.302 21 I CB 0.556 38.454 38.000 -0.170 0.000 1.401 21 I HN 0.261 nan 8.210 nan 0.000 0.485 22 F N 5.154 125.093 119.950 -0.019 0.000 2.410 22 F HA 0.433 4.960 4.527 -0.000 0.000 0.349 22 F C 0.387 176.179 175.800 -0.014 0.000 1.117 22 F CA -0.399 57.592 58.000 -0.016 0.000 1.104 22 F CB 0.954 39.941 39.000 -0.023 0.000 1.122 22 F HN 0.388 nan 8.300 nan 0.000 0.483 23 Q N 1.603 121.493 119.800 0.150 0.000 2.394 23 Q HA 0.635 4.975 4.340 -0.000 0.000 0.273 23 Q C 0.431 176.475 176.000 0.073 0.000 1.089 23 Q CA -0.645 55.206 55.803 0.080 0.000 0.812 23 Q CB 2.544 31.303 28.738 0.035 0.000 1.353 23 Q HN 0.907 nan 8.270 nan 0.000 0.438 24 G N 2.086 110.911 108.800 0.042 0.000 2.547 24 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.271 24 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.271 24 G C -0.159 174.764 174.900 0.038 0.000 1.209 24 G CA 0.200 45.317 45.100 0.029 0.000 0.959 24 G HN 0.758 nan 8.290 nan 0.000 0.563 25 D N 1.838 122.259 120.400 0.036 0.000 2.328 25 D HA 0.405 5.045 4.640 -0.000 0.000 0.226 25 D C 1.462 177.784 176.300 0.037 0.000 1.066 25 D CA 0.898 54.917 54.000 0.032 0.000 0.861 25 D CB -0.214 40.608 40.800 0.038 0.000 0.912 25 D HN 0.866 nan 8.370 nan 0.000 0.521 26 A N 1.070 123.935 122.820 0.076 0.000 2.483 26 A HA 0.436 4.756 4.320 -0.000 0.000 0.238 26 A C 0.711 178.312 177.584 0.028 0.000 1.070 26 A CA 0.076 52.185 52.037 0.120 0.000 0.770 26 A CB 0.318 19.455 19.000 0.229 0.000 1.008 26 A HN 0.206 nan 8.150 nan 0.000 0.497 27 S N -0.435 115.225 115.700 -0.066 0.000 2.645 27 S HA 0.457 4.927 4.470 -0.000 0.000 0.268 27 S C -1.088 173.382 174.600 -0.216 0.000 1.110 27 S CA -0.084 57.868 58.200 -0.415 0.000 0.823 27 S CB 0.738 63.755 63.200 -0.305 0.000 1.091 27 S HN 2.126 nan 8.310 nan 0.000 0.466 28 V N 2.197 121.950 119.914 -0.267 0.000 2.409 28 V HA 0.784 4.904 4.120 -0.000 0.000 0.291 28 V C 0.371 176.437 176.094 -0.047 0.000 1.020 28 V CA 0.330 62.584 62.300 -0.076 0.000 0.848 28 V CB 1.038 32.888 31.823 0.046 0.000 0.990 28 V HN 1.592 nan 8.190 nan 0.000 0.430 29 S N 3.961 119.659 115.700 -0.003 0.000 2.596 29 S HA 0.076 4.546 4.470 -0.000 0.000 0.260 29 S C 1.388 176.007 174.600 0.032 0.000 1.336 29 S CA 0.346 58.554 58.200 0.013 0.000 0.993 29 S CB 0.842 64.062 63.200 0.034 0.000 0.923 29 S HN 1.385 nan 8.310 nan 0.000 0.567 30 T N -2.564 112.007 114.554 0.028 0.000 3.072 30 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 30 T C 1.363 176.094 174.700 0.052 0.000 1.127 30 T CA 1.032 63.153 62.100 0.035 0.000 1.107 30 T CB -1.280 67.602 68.868 0.024 0.000 0.910 30 T HN 0.771 nan 8.240 nan 0.000 0.513 31 T N -0.557 114.033 114.554 0.061 0.000 3.148 31 T HA 0.433 4.783 4.350 -0.000 0.000 0.253 31 T C 1.717 176.477 174.700 0.100 0.000 1.134 31 T CA 0.151 62.295 62.100 0.072 0.000 1.051 31 T CB -0.345 68.566 68.868 0.070 0.000 0.959 31 T HN 0.789 nan 8.240 nan 0.000 0.525 32 G N 0.997 109.868 108.800 0.118 0.000 2.137 32 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.237 32 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.237 32 G C 0.035 175.096 174.900 0.269 0.000 1.002 32 G CA 0.026 45.233 45.100 0.178 0.000 0.702 32 G HN 1.053 nan 8.290 nan 0.000 0.515 33 V N -0.197 119.838 119.914 0.203 0.000 2.513 33 V HA 0.843 4.963 4.120 -0.000 0.000 0.299 33 V C 0.302 176.432 176.094 0.061 0.000 1.035 33 V CA -1.237 61.186 62.300 0.205 0.000 0.889 33 V CB 1.696 33.606 31.823 0.145 0.000 0.988 33 V HN 0.957 nan 8.190 nan 0.000 0.440 34 L N 6.393 127.543 121.223 -0.123 0.000 2.342 34 L HA 0.453 4.792 4.340 -0.000 0.000 0.285 34 L C 0.268 177.051 176.870 -0.145 0.000 1.095 34 L CA 0.615 55.258 54.840 -0.330 0.000 0.843 34 L CB 0.552 42.068 42.059 -0.904 0.000 1.201 34 L HN 0.814 nan 8.230 nan 0.000 0.445 35 Q N 4.304 124.072 119.800 -0.054 0.000 2.503 35 Q HA 0.129 4.469 4.340 -0.000 0.000 0.227 35 Q C 1.268 177.280 176.000 0.020 0.000 1.109 35 Q CA -0.041 55.765 55.803 0.006 0.000 0.922 35 Q CB 1.323 30.083 28.738 0.036 0.000 1.249 35 Q HN 0.805 nan 8.270 nan 0.000 0.530 36 V N 0.212 120.131 119.914 0.009 0.000 2.594 36 V HA -0.079 4.041 4.120 -0.000 0.000 0.253 36 V C 0.712 176.843 176.094 0.061 0.000 1.069 36 V CA 1.370 63.688 62.300 0.030 0.000 1.082 36 V CB 0.300 32.119 31.823 -0.007 0.000 0.680 36 V HN 0.485 nan 8.190 nan 0.000 0.469 37 T N 1.288 115.902 114.554 0.101 0.000 2.797 37 T HA 0.323 4.673 4.350 -0.000 0.000 0.279 37 T C -0.386 174.405 174.700 0.151 0.000 0.991 37 T CA -0.558 61.624 62.100 0.137 0.000 0.979 37 T CB 1.330 70.350 68.868 0.253 0.000 0.943 37 T HN 0.600 nan 8.240 nan 0.000 0.444 38 K N 3.110 123.597 120.400 0.145 0.000 2.484 38 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 38 K C -0.326 176.430 176.600 0.261 0.000 1.013 38 K CA -0.239 56.137 56.287 0.148 0.000 1.029 38 K CB 0.245 32.809 32.500 0.106 0.000 0.902 38 K HN 0.396 nan 8.250 nan 0.000 0.481 39 V N 2.437 122.481 119.914 0.216 0.000 2.407 39 V HA 0.645 4.765 4.120 -0.000 0.000 0.291 39 V C -0.955 175.187 176.094 0.080 0.000 1.018 39 V CA -0.054 62.416 62.300 0.283 0.000 0.842 39 V CB 1.323 33.346 31.823 0.333 0.000 0.996 39 V HN 0.868 nan 8.190 nan 0.000 0.426 44 T N 1.762 116.304 114.554 -0.019 0.000 2.775 44 T HA 0.517 4.867 4.350 -0.000 0.000 0.320 44 T C -0.656 174.096 174.700 0.086 0.000 1.597 44 T CA -0.219 61.899 62.100 0.030 0.000 1.022 44 T CB 1.569 70.444 68.868 0.011 0.000 1.485 44 T HN 0.790 nan 8.240 nan 0.000 0.494 45 T N 2.543 117.128 114.554 0.050 0.000 2.937 45 T HA 0.499 4.849 4.350 -0.000 0.000 0.316 45 T C -0.281 174.449 174.700 0.050 0.000 1.079 45 T CA 0.422 62.547 62.100 0.041 0.000 1.131 45 T CB 0.480 69.347 68.868 -0.002 0.000 1.000 45 T HN 0.688 nan 8.240 nan 0.000 0.549 46 S N 1.913 117.644 115.700 0.052 0.000 2.547 46 S HA 0.704 5.174 4.470 -0.000 0.000 0.270 46 S C -1.773 172.844 174.600 0.029 0.000 1.150 46 S CA -0.828 57.403 58.200 0.052 0.000 0.850 46 S CB 0.790 64.050 63.200 0.100 0.000 1.118 46 S HN 0.583 nan 8.310 nan 0.000 0.461 47 I N 2.160 122.741 120.570 0.019 0.000 2.607 47 I HA 0.664 4.834 4.170 -0.000 0.000 0.290 47 I C 0.055 176.179 176.117 0.012 0.000 1.129 47 I CA -0.610 60.693 61.300 0.004 0.000 1.042 47 I CB 2.342 40.332 38.000 -0.017 0.000 1.242 47 I HN 0.805 nan 8.210 nan 0.000 0.421 48 G N 5.131 113.938 108.800 0.013 0.000 2.718 48 G HA2 0.757 4.717 3.960 -0.000 0.000 0.295 48 G HA3 0.757 4.717 3.960 -0.000 0.000 0.295 48 G C -1.609 173.311 174.900 0.032 0.000 1.421 48 G CA -0.714 44.406 45.100 0.033 0.000 0.902 48 G HN 0.501 nan 8.290 nan 0.000 0.501 49 R N -0.350 120.184 120.500 0.057 0.000 2.651 49 R HA 0.746 5.086 4.340 -0.000 0.000 0.278 49 R C -1.158 175.190 176.300 0.080 0.000 1.010 49 R CA -0.949 55.201 56.100 0.082 0.000 0.896 49 R CB 2.660 32.998 30.300 0.064 0.000 1.211 49 R HN 0.811 nan 8.270 nan 0.000 0.456 50 A N 3.839 126.691 122.820 0.054 0.000 2.353 50 A HA 0.649 4.969 4.320 -0.000 0.000 0.299 50 A C -0.870 176.644 177.584 -0.116 0.000 1.089 50 A CA -0.675 51.307 52.037 -0.092 0.000 0.736 50 A CB 0.893 19.829 19.000 -0.107 0.000 1.195 50 A HN 0.557 nan 8.150 nan 0.000 0.447 51 L N 1.526 122.660 121.223 -0.149 0.000 2.333 51 L HA 0.468 4.808 4.340 -0.000 0.000 0.269 51 L C -0.432 176.425 176.870 -0.021 0.000 1.010 51 L CA -1.085 53.688 54.840 -0.111 0.000 0.818 51 L CB 1.512 43.494 42.059 -0.128 0.000 1.306 51 L HN 0.755 nan 8.230 nan 0.000 0.430 52 Y N 1.213 121.492 120.300 -0.035 0.000 2.442 52 Y HA 0.186 4.736 4.550 -0.000 0.000 0.330 52 Y C 1.129 176.941 175.900 -0.146 0.000 1.129 52 Y CA -0.114 57.918 58.100 -0.114 0.000 1.365 52 Y CB 1.494 39.790 38.460 -0.272 0.000 1.233 52 Y HN 0.723 nan 8.280 nan 0.000 0.529 53 A N 5.173 127.563 122.820 -0.717 0.000 2.032 53 A HA 0.066 4.386 4.320 -0.000 0.000 0.221 53 A C 1.137 178.395 177.584 -0.543 0.000 1.165 53 A CA 1.433 53.127 52.037 -0.571 0.000 0.645 53 A CB -0.944 17.777 19.000 -0.466 0.000 0.807 53 A HN 0.917 nan 8.150 nan 0.000 0.453 54 A N -0.392 121.947 122.820 -0.801 0.000 2.324 54 A HA 0.661 4.981 4.320 -0.000 0.000 0.330 54 A C -2.745 174.802 177.584 -0.061 0.000 1.165 54 A CA -1.823 50.014 52.037 -0.332 0.000 0.813 54 A CB 0.554 19.424 19.000 -0.216 0.000 1.197 54 A HN 0.152 nan 8.150 nan 0.000 0.484 55 P HA 0.460 nan 4.420 nan 0.000 0.274 55 P C -0.916 176.596 177.300 0.353 0.000 1.237 55 P CA 0.020 63.218 63.100 0.163 0.000 0.793 55 P CB 0.559 32.349 31.700 0.149 0.000 0.977 56 I N 0.840 121.596 120.570 0.311 0.000 2.509 56 I HA 0.257 4.427 4.170 -0.000 0.000 0.293 56 I C 0.249 176.303 176.117 -0.105 0.000 1.020 56 I CA -0.749 60.663 61.300 0.186 0.000 1.088 56 I CB 1.963 40.022 38.000 0.098 0.000 1.267 56 I HN 0.232 nan 8.210 nan 0.000 0.430 57 Q N 4.667 124.130 119.800 -0.561 0.000 2.344 57 Q HA 0.195 4.535 4.340 -0.000 0.000 0.253 57 Q C 0.426 176.157 176.000 -0.448 0.000 1.050 57 Q CA -0.085 55.059 55.803 -1.097 0.000 0.912 57 Q CB 0.800 28.668 28.738 -1.450 0.000 1.258 57 Q HN 0.657 nan 8.270 nan 0.000 0.443 58 I N 5.811 126.199 120.570 -0.303 0.000 3.059 58 I HA 0.085 4.255 4.170 -0.000 0.000 0.270 58 I C -0.475 175.737 176.117 0.159 0.000 1.238 58 I CA 0.520 61.812 61.300 -0.012 0.000 1.478 58 I CB 0.257 38.298 38.000 0.069 0.000 1.097 58 I HN 0.629 nan 8.210 nan 0.000 0.455 59 W N -1.034 120.160 121.300 -0.177 0.000 3.153 59 W HA 0.412 5.072 4.660 -0.000 0.000 0.316 59 W C -1.881 174.548 176.519 -0.150 0.000 1.255 59 W CA -1.153 56.126 57.345 -0.110 0.000 1.192 59 W CB 0.328 29.760 29.460 -0.047 0.000 1.400 59 W HN -0.231 nan 8.180 nan 0.000 0.568 60 D N 1.009 121.469 120.400 0.099 0.000 2.408 60 D HA 0.328 4.968 4.640 -0.000 0.000 0.243 60 D C 1.137 177.490 176.300 0.089 0.000 1.075 60 D CA -0.209 53.745 54.000 -0.078 0.000 0.832 60 D CB 2.288 43.074 40.800 -0.023 0.000 1.162 60 D HN 0.353 nan 8.370 nan 0.000 0.515 61 S N 3.138 118.774 115.700 -0.106 0.000 2.428 61 S HA -0.086 4.384 4.470 -0.000 0.000 0.230 61 S C 2.001 176.663 174.600 0.104 0.000 1.014 61 S CA 0.343 58.604 58.200 0.101 0.000 0.957 61 S CB -0.293 62.889 63.200 -0.030 0.000 0.784 61 S HN 0.604 nan 8.310 nan 0.000 0.499 62 I N 2.663 123.260 120.570 0.045 0.000 2.110 62 I HA -0.159 4.011 4.170 -0.000 0.000 0.236 62 I C 3.071 179.224 176.117 0.061 0.000 1.068 62 I CA 1.743 63.071 61.300 0.046 0.000 1.333 62 I CB -1.057 36.960 38.000 0.028 0.000 1.054 62 I HN 0.490 nan 8.210 nan 0.000 0.402 63 T N -1.992 112.599 114.554 0.062 0.000 2.978 63 T HA 0.222 4.572 4.350 -0.000 0.000 0.262 63 T C 1.669 176.420 174.700 0.086 0.000 1.063 63 T CA 0.753 62.891 62.100 0.063 0.000 1.140 63 T CB 0.270 69.167 68.868 0.049 0.000 0.886 63 T HN 0.599 nan 8.240 nan 0.000 0.470 64 G N 1.450 110.331 108.800 0.136 0.000 2.213 64 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.236 64 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.236 64 G C 0.076 175.065 174.900 0.148 0.000 0.991 64 G CA -0.084 45.108 45.100 0.154 0.000 0.629 64 G HN 0.653 nan 8.290 nan 0.000 0.517 65 K N 0.419 120.896 120.400 0.128 0.000 2.485 65 K HA 0.398 4.718 4.320 -0.000 0.000 0.277 65 K C 0.156 176.857 176.600 0.169 0.000 0.990 65 K CA 0.333 56.687 56.287 0.111 0.000 0.994 65 K CB 1.287 33.834 32.500 0.078 0.000 0.906 65 K HN 0.112 nan 8.250 nan 0.000 0.488 66 V N 1.991 121.991 119.914 0.142 0.000 2.555 66 V HA 0.400 4.520 4.120 -0.000 0.000 0.302 66 V C -0.114 176.089 176.094 0.180 0.000 1.038 66 V CA -1.086 61.330 62.300 0.193 0.000 0.887 66 V CB 1.685 33.603 31.823 0.158 0.000 0.991 66 V HN 0.920 nan 8.190 nan 0.000 0.434 67 A N 3.167 126.115 122.820 0.214 0.000 2.388 67 A HA 0.669 4.989 4.320 -0.000 0.000 0.257 67 A C 0.326 178.090 177.584 0.301 0.000 1.095 67 A CA -0.076 52.082 52.037 0.201 0.000 0.791 67 A CB 0.445 19.550 19.000 0.174 0.000 1.029 67 A HN 0.743 nan 8.150 nan 0.000 0.489 68 S N 0.376 116.194 115.700 0.197 0.000 2.509 68 S HA 0.780 5.250 4.470 -0.000 0.000 0.297 68 S C -0.704 173.990 174.600 0.157 0.000 1.118 68 S CA -0.287 58.001 58.200 0.148 0.000 1.074 68 S CB 0.618 63.810 63.200 -0.014 0.000 1.038 68 S HN 0.776 nan 8.310 nan 0.000 0.498 69 F N 0.015 120.001 119.950 0.061 0.000 2.643 69 F HA 0.963 5.490 4.527 -0.000 0.000 0.314 69 F C -0.748 174.963 175.800 -0.148 0.000 1.096 69 F CA -1.382 56.524 58.000 -0.156 0.000 0.953 69 F CB 0.921 39.804 39.000 -0.195 0.000 1.345 69 F HN 0.623 nan 8.300 nan 0.000 0.468 70 A N 0.890 123.651 122.820 -0.098 0.000 2.549 70 A HA 0.790 5.110 4.320 -0.000 0.000 0.297 70 A C -1.211 176.316 177.584 -0.096 0.000 1.061 70 A CA -0.547 51.447 52.037 -0.072 0.000 0.690 70 A CB 1.713 20.667 19.000 -0.076 0.000 1.287 70 A HN 1.145 nan 8.150 nan 0.000 0.402 71 T N -0.109 114.495 114.554 0.083 0.000 2.894 71 T HA 0.722 5.072 4.350 -0.000 0.000 0.309 71 T C -1.215 173.628 174.700 0.238 0.000 1.208 71 T CA -0.132 62.077 62.100 0.181 0.000 1.016 71 T CB 1.519 70.584 68.868 0.327 0.000 1.192 71 T HN 1.412 nan 8.240 nan 0.000 0.491 72 S N 2.410 118.355 115.700 0.409 0.000 2.548 72 S HA 0.903 5.373 4.470 -0.000 0.000 0.276 72 S C -1.709 173.212 174.600 0.535 0.000 1.129 72 S CA -0.670 57.697 58.200 0.279 0.000 0.931 72 S CB 0.488 63.827 63.200 0.231 0.000 1.068 72 S HN 0.694 nan 8.310 nan 0.000 0.480 73 F N 0.259 120.400 119.950 0.318 0.000 2.703 73 F HA 0.767 5.294 4.527 -0.000 0.000 0.308 73 F C -0.965 174.964 175.800 0.216 0.000 1.126 73 F CA -0.871 57.334 58.000 0.341 0.000 0.959 73 F CB 1.012 40.245 39.000 0.387 0.000 1.297 73 F HN 0.301 nan 8.300 nan 0.000 0.441 74 S N 2.145 118.084 115.700 0.399 0.000 2.519 74 S HA 0.806 5.276 4.470 -0.000 0.000 0.309 74 S C -1.173 173.621 174.600 0.323 0.000 1.100 74 S CA -0.620 57.713 58.200 0.223 0.000 1.059 74 S CB 1.204 64.476 63.200 0.120 0.000 1.008 74 S HN 0.743 nan 8.310 nan 0.000 0.478 75 F N 0.501 120.492 119.950 0.069 0.000 2.640 75 F HA 0.955 5.482 4.527 -0.000 0.000 0.324 75 F C -1.326 174.525 175.800 0.084 0.000 1.077 75 F CA -1.269 56.760 58.000 0.048 0.000 0.965 75 F CB 0.871 39.866 39.000 -0.009 0.000 1.351 75 F HN 0.274 nan 8.300 nan 0.000 0.487 76 V N 1.904 121.922 119.914 0.174 0.000 2.760 76 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 76 V C -1.206 175.054 176.094 0.277 0.000 1.077 76 V CA -0.813 61.563 62.300 0.126 0.000 0.910 76 V CB 1.885 33.768 31.823 0.101 0.000 1.008 76 V HN 0.795 nan 8.190 nan 0.000 0.424 77 V N 4.526 124.652 119.914 0.355 0.000 2.357 77 V HA 0.432 4.552 4.120 -0.000 0.000 0.281 77 V C -0.166 176.143 176.094 0.358 0.000 1.015 77 V CA -0.693 61.809 62.300 0.337 0.000 0.827 77 V CB 1.548 33.693 31.823 0.536 0.000 1.018 77 V HN 0.828 nan 8.190 nan 0.000 0.432 78 K N 4.072 124.561 120.400 0.150 0.000 2.316 78 K HA 0.777 5.097 4.320 -0.000 0.000 0.267 78 K C -0.140 176.531 176.600 0.118 0.000 1.025 78 K CA -0.324 56.056 56.287 0.156 0.000 0.896 78 K CB 1.377 33.938 32.500 0.102 0.000 1.124 78 K HN 0.739 nan 8.250 nan 0.000 0.451 79 A N 3.678 126.640 122.820 0.236 0.000 2.310 79 A HA 0.221 4.540 4.320 -0.000 0.000 0.299 79 A C 0.180 177.879 177.584 0.192 0.000 1.147 79 A CA -0.603 51.547 52.037 0.189 0.000 0.818 79 A CB 0.654 19.823 19.000 0.281 0.000 1.096 79 A HN 0.882 nan 8.150 nan 0.000 0.495 80 D N 1.065 121.593 120.400 0.213 0.000 2.084 80 D HA -0.047 4.593 4.640 -0.000 0.000 0.196 80 D C 0.921 177.304 176.300 0.139 0.000 0.985 80 D CA 1.446 55.558 54.000 0.186 0.000 0.826 80 D CB 0.082 41.008 40.800 0.210 0.000 0.978 80 D HN 0.608 nan 8.370 nan 0.000 0.456 81 K N 0.174 120.660 120.400 0.143 0.000 2.863 81 K HA 0.202 4.522 4.320 -0.000 0.000 0.304 81 K C 1.628 178.314 176.600 0.143 0.000 1.015 81 K CA 0.092 56.450 56.287 0.119 0.000 1.093 81 K CB 0.197 32.762 32.500 0.108 0.000 1.345 81 K HN -0.026 nan 8.250 nan 0.000 0.500 82 S N -0.533 115.249 115.700 0.136 0.000 2.527 82 S HA -0.012 4.458 4.470 -0.000 0.000 0.222 82 S C -0.051 174.721 174.600 0.287 0.000 0.985 82 S CA 0.552 58.854 58.200 0.169 0.000 0.921 82 S CB 0.061 63.333 63.200 0.120 0.000 0.772 82 S HN 0.464 nan 8.310 nan 0.000 0.529 83 D N -1.050 119.480 120.400 0.217 0.000 2.547 83 D HA 0.769 5.409 4.640 -0.000 0.000 0.231 83 D C -0.193 176.156 176.300 0.082 0.000 1.099 83 D CA -0.087 54.008 54.000 0.159 0.000 0.901 83 D CB 2.045 42.917 40.800 0.119 0.000 1.478 83 D HN 0.309 nan 8.370 nan 0.000 0.471 84 G N -0.792 107.984 108.800 -0.040 0.000 2.727 84 G HA2 0.674 4.634 3.960 -0.000 0.000 0.289 84 G HA3 0.674 4.634 3.960 -0.000 0.000 0.289 84 G C -1.351 173.547 174.900 -0.004 0.000 1.418 84 G CA -0.599 44.480 45.100 -0.036 0.000 0.818 84 G HN 0.730 nan 8.290 nan 0.000 0.486 85 V N -3.346 116.591 119.914 0.038 0.000 3.147 85 V HA 0.685 4.805 4.120 -0.000 0.000 0.306 85 V C -0.619 175.596 176.094 0.201 0.000 1.209 85 V CA -0.670 61.696 62.300 0.110 0.000 1.023 85 V CB 2.262 34.072 31.823 -0.022 0.000 1.059 85 V HN 0.678 nan 8.190 nan 0.000 0.435 86 D N 0.688 121.241 120.400 0.255 0.000 2.455 86 D HA 0.466 5.106 4.640 -0.000 0.000 0.228 86 D C 0.654 177.238 176.300 0.474 0.000 1.070 86 D CA 1.398 55.555 54.000 0.261 0.000 0.881 86 D CB 1.828 42.701 40.800 0.122 0.000 1.087 86 D HN 1.293 nan 8.370 nan 0.000 0.498 87 G N 0.669 109.715 108.800 0.410 0.000 2.368 87 G HA2 0.274 4.234 3.960 -0.000 0.000 0.302 87 G HA3 0.274 4.234 3.960 -0.000 0.000 0.302 87 G C -2.307 172.495 174.900 -0.164 0.000 1.329 87 G CA -0.734 44.578 45.100 0.352 0.000 0.935 87 G HN 0.099 nan 8.290 nan 0.000 0.590 88 L N -0.088 121.004 121.223 -0.218 0.000 2.350 88 L HA 1.032 5.372 4.340 -0.000 0.000 0.260 88 L C -0.087 176.556 176.870 -0.378 0.000 1.015 88 L CA -0.036 54.627 54.840 -0.295 0.000 0.821 88 L CB 1.995 43.956 42.059 -0.164 0.000 1.370 88 L HN 2.183 nan 8.230 nan 0.000 0.416 89 A N 2.717 125.389 122.820 -0.245 0.000 2.547 89 A HA 0.670 4.989 4.320 -0.000 0.000 0.297 89 A C -1.937 175.745 177.584 0.163 0.000 1.056 89 A CA -0.397 51.568 52.037 -0.121 0.000 0.688 89 A CB 0.975 19.763 19.000 -0.352 0.000 1.282 89 A HN 0.685 nan 8.150 nan 0.000 0.400 90 F N 3.224 123.218 119.950 0.073 0.000 2.436 90 F HA 0.807 5.334 4.527 -0.000 0.000 0.340 90 F C -0.911 174.909 175.800 0.033 0.000 1.113 90 F CA -1.271 56.675 58.000 -0.090 0.000 1.022 90 F CB 0.923 39.900 39.000 -0.038 0.000 1.128 90 F HN 0.632 nan 8.300 nan 0.000 0.466 91 F N 4.392 123.689 119.950 -1.089 0.000 2.643 91 F HA 0.825 5.352 4.527 -0.000 0.000 0.314 91 F C -2.454 172.868 175.800 -0.798 0.000 1.096 91 F CA -1.825 55.734 58.000 -0.735 0.000 0.953 91 F CB 1.120 39.867 39.000 -0.422 0.000 1.345 91 F HN 0.253 nan 8.300 nan 0.000 0.468 92 L N 2.388 123.388 121.223 -0.370 0.000 2.356 92 L HA 0.902 5.242 4.340 -0.000 0.000 0.277 92 L C -0.228 176.612 176.870 -0.051 0.000 0.996 92 L CA -0.462 54.180 54.840 -0.331 0.000 0.822 92 L CB 1.465 43.381 42.059 -0.237 0.000 1.256 92 L HN 1.092 nan 8.230 nan 0.000 0.413 93 A N 3.860 126.660 122.820 -0.033 0.000 2.532 93 A HA 0.980 5.300 4.320 -0.000 0.000 0.290 93 A C -2.857 174.737 177.584 0.017 0.000 1.143 93 A CA -1.857 50.213 52.037 0.056 0.000 0.728 93 A CB 1.379 20.485 19.000 0.177 0.000 1.317 93 A HN 0.426 nan 8.150 nan 0.000 0.414 94 P HA 0.251 nan 4.420 nan 0.000 0.265 94 P C -0.047 177.268 177.300 0.025 0.000 1.187 94 P CA 0.594 63.715 63.100 0.035 0.000 0.766 94 P CB 0.427 32.144 31.700 0.028 0.000 0.820 95 A N 3.826 126.673 122.820 0.045 0.000 2.591 95 A HA -0.087 4.232 4.320 -0.000 0.000 0.244 95 A C 0.789 178.366 177.584 -0.012 0.000 1.031 95 A CA 0.282 52.336 52.037 0.028 0.000 0.767 95 A CB -1.035 17.997 19.000 0.053 0.000 0.942 95 A HN 0.748 nan 8.150 nan 0.000 0.514 96 N N 0.236 118.916 118.700 -0.033 0.000 2.714 96 N HA -0.161 4.579 4.740 -0.000 0.000 0.252 96 N C 0.215 175.707 175.510 -0.030 0.000 1.014 96 N CA 1.312 54.335 53.050 -0.045 0.000 0.735 96 N CB -1.369 37.080 38.487 -0.063 0.000 0.924 96 N HN 0.962 nan 8.380 nan 0.000 0.540 97 S N -0.352 115.339 115.700 -0.014 0.000 2.572 97 S HA 0.166 4.636 4.470 -0.000 0.000 0.279 97 S C 0.298 174.887 174.600 -0.019 0.000 1.341 97 S CA -0.072 58.121 58.200 -0.012 0.000 1.043 97 S CB 1.109 64.312 63.200 0.006 0.000 0.887 97 S HN 0.188 nan 8.310 nan 0.000 0.516 98 Q N 1.970 121.750 119.800 -0.034 0.000 2.297 98 Q HA 0.456 4.795 4.340 -0.000 0.000 0.269 98 Q C -0.299 175.663 176.000 -0.063 0.000 1.051 98 Q CA -0.734 55.046 55.803 -0.039 0.000 0.869 98 Q CB 1.583 30.301 28.738 -0.033 0.000 1.346 98 Q HN 0.784 nan 8.270 nan 0.000 0.457 99 I N 3.216 123.747 120.570 -0.064 0.000 2.587 99 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 99 I C -1.796 174.272 176.117 -0.081 0.000 1.134 99 I CA -1.288 59.957 61.300 -0.091 0.000 1.410 99 I CB 0.062 38.019 38.000 -0.072 0.000 1.392 99 I HN 0.197 nan 8.210 nan 0.000 0.545 100 P HA -0.033 nan 4.420 nan 0.000 0.265 100 P C -0.260 177.009 177.300 -0.053 0.000 1.187 100 P CA 0.054 63.109 63.100 -0.075 0.000 0.766 100 P CB 0.497 32.144 31.700 -0.089 0.000 0.820 101 S N 2.151 117.829 115.700 -0.037 0.000 2.516 101 S HA 0.381 4.851 4.470 -0.000 0.000 0.282 101 S C 0.957 175.542 174.600 -0.025 0.000 1.286 101 S CA 0.766 58.949 58.200 -0.028 0.000 1.066 101 S CB -0.978 62.209 63.200 -0.021 0.000 0.884 101 S HN 0.878 nan 8.310 nan 0.000 0.491 102 G N 3.586 112.371 108.800 -0.025 0.000 2.353 102 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.294 102 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.294 102 G C -0.083 174.801 174.900 -0.026 0.000 1.077 102 G CA 0.286 45.373 45.100 -0.022 0.000 1.098 102 G HN 0.798 nan 8.290 nan 0.000 0.511 103 S N -0.392 115.285 115.700 -0.037 0.000 2.489 103 S HA 0.764 5.234 4.470 -0.000 0.000 0.291 103 S C 0.812 175.381 174.600 -0.051 0.000 1.151 103 S CA 0.057 58.230 58.200 -0.044 0.000 1.082 103 S CB 1.045 64.206 63.200 -0.064 0.000 1.019 103 S HN 0.665 nan 8.310 nan 0.000 0.492 104 S N 2.565 118.233 115.700 -0.052 0.000 2.652 104 S HA 0.448 4.918 4.470 -0.000 0.000 0.270 104 S C 1.374 175.915 174.600 -0.098 0.000 1.243 104 S CA -0.288 57.869 58.200 -0.072 0.000 0.999 104 S CB 1.342 64.516 63.200 -0.044 0.000 0.973 104 S HN 0.870 nan 8.310 nan 0.000 0.544 105 A N 1.600 124.350 122.820 -0.116 0.000 1.968 105 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 105 A C 2.027 179.477 177.584 -0.224 0.000 1.169 105 A CA 1.321 53.289 52.037 -0.115 0.000 0.638 105 A CB -1.142 17.800 19.000 -0.096 0.000 0.812 105 A HN 0.880 nan 8.150 nan 0.000 0.446 106 G N -1.525 107.147 108.800 -0.215 0.000 2.679 106 G HA2 0.035 3.995 3.960 -0.000 0.000 0.212 106 G HA3 0.035 3.995 3.960 -0.000 0.000 0.212 106 G C 1.201 175.835 174.900 -0.443 0.000 1.137 106 G CA 0.816 45.762 45.100 -0.257 0.000 0.787 106 G HN 0.450 nan 8.290 nan 0.000 0.534 107 M N -0.684 118.710 119.600 -0.345 0.000 2.371 107 M HA 0.356 4.836 4.480 -0.000 0.000 0.246 107 M C 0.131 176.344 176.300 -0.144 0.000 1.103 107 M CA -0.240 54.929 55.300 -0.218 0.000 1.010 107 M CB 0.299 32.867 32.600 -0.053 0.000 1.457 107 M HN 0.102 nan 8.290 nan 0.000 0.486 108 F N 0.207 120.157 119.950 -0.001 0.000 3.100 108 F HA -0.252 4.275 4.527 -0.000 0.000 0.284 108 F C 1.247 176.929 175.800 -0.195 0.000 0.875 108 F CA 0.910 58.853 58.000 -0.096 0.000 1.039 108 F CB -2.685 36.258 39.000 -0.094 0.000 1.111 108 F HN 0.421 nan 8.300 nan 0.000 0.575 109 G N -0.502 108.262 108.800 -0.060 0.000 2.179 109 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 109 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 109 G C 0.793 175.517 174.900 -0.293 0.000 1.010 109 G CA 0.488 45.502 45.100 -0.143 0.000 0.736 109 G HN 0.597 nan 8.290 nan 0.000 0.513 110 L N -2.298 118.702 121.223 -0.372 0.000 2.575 110 L HA 0.471 4.811 4.340 -0.000 0.000 0.228 110 L C 0.408 176.721 176.870 -0.928 0.000 1.075 110 L CA 0.145 54.524 54.840 -0.769 0.000 0.867 110 L CB 0.271 41.720 42.059 -1.017 0.000 1.097 110 L HN 0.152 nan 8.230 nan 0.000 0.485 111 F N -1.880 117.973 119.950 -0.161 0.000 2.556 111 F HA 0.324 4.851 4.527 -0.000 0.000 0.314 111 F C 1.189 176.911 175.800 -0.131 0.000 1.106 111 F CA -0.472 57.437 58.000 -0.150 0.000 0.911 111 F CB 1.784 40.672 39.000 -0.188 0.000 1.190 111 F HN -0.405 nan 8.300 nan 0.000 0.448 112 S N 0.259 116.009 115.700 0.084 0.000 2.428 112 S HA -0.006 4.464 4.470 -0.000 0.000 0.230 112 S C 0.717 175.324 174.600 0.013 0.000 1.014 112 S CA 1.160 59.373 58.200 0.022 0.000 0.957 112 S CB -0.057 63.151 63.200 0.013 0.000 0.784 112 S HN 0.762 nan 8.310 nan 0.000 0.499 113 S N -0.602 115.102 115.700 0.007 0.000 2.973 113 S HA 0.436 4.906 4.470 -0.000 0.000 0.317 113 S C 0.156 174.652 174.600 -0.173 0.000 1.196 113 S CA 0.071 58.241 58.200 -0.051 0.000 0.894 113 S CB 1.148 64.325 63.200 -0.038 0.000 1.292 113 S HN 0.191 nan 8.310 nan 0.000 0.614 114 S N -0.303 115.278 115.700 -0.197 0.000 2.593 114 S HA 0.360 4.830 4.470 -0.000 0.000 0.236 114 S C -0.350 174.079 174.600 -0.285 0.000 0.991 114 S CA -0.530 57.454 58.200 -0.360 0.000 0.963 114 S CB -0.482 62.586 63.200 -0.221 0.000 0.865 114 S HN 0.564 nan 8.310 nan 0.000 0.488 115 D N 2.128 122.405 120.400 -0.205 0.000 2.425 115 D HA 0.258 4.898 4.640 -0.000 0.000 0.274 115 D C 0.006 176.186 176.300 -0.199 0.000 1.242 115 D CA -0.272 53.638 54.000 -0.151 0.000 1.060 115 D CB 0.598 41.348 40.800 -0.083 0.000 1.112 115 D HN 0.217 nan 8.370 nan 0.000 0.561 116 S N -0.895 114.729 115.700 -0.126 0.000 2.558 116 S HA 0.113 4.583 4.470 -0.000 0.000 0.238 116 S C -0.500 174.068 174.600 -0.055 0.000 1.183 116 S CA -0.556 57.575 58.200 -0.115 0.000 1.185 116 S CB -0.396 62.749 63.200 -0.092 0.000 1.003 116 S HN 0.140 nan 8.310 nan 0.000 0.478 117 K N 1.104 121.482 120.400 -0.037 0.000 2.447 117 K HA 0.077 4.397 4.320 -0.000 0.000 0.281 117 K C 1.212 177.824 176.600 0.019 0.000 1.031 117 K CA -0.051 56.235 56.287 -0.002 0.000 1.019 117 K CB 0.699 33.205 32.500 0.010 0.000 0.918 117 K HN 0.248 nan 8.250 nan 0.000 0.476 118 S N 2.037 117.747 115.700 0.017 0.000 2.419 118 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 118 S C 1.718 176.340 174.600 0.038 0.000 1.016 118 S CA 1.772 59.987 58.200 0.026 0.000 0.974 118 S CB -0.062 63.149 63.200 0.019 0.000 0.786 118 S HN 0.728 nan 8.310 nan 0.000 0.492 119 S N 0.672 116.393 115.700 0.035 0.000 2.515 119 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 119 S C 1.400 176.026 174.600 0.045 0.000 0.987 119 S CA 0.913 59.136 58.200 0.038 0.000 0.936 119 S CB -0.757 62.459 63.200 0.028 0.000 0.766 119 S HN 0.650 nan 8.310 nan 0.000 0.528 120 N N 1.675 120.413 118.700 0.063 0.000 2.069 120 N HA -0.113 4.627 4.740 -0.000 0.000 0.191 120 N C 0.054 175.596 175.510 0.053 0.000 1.031 120 N CA 1.228 54.327 53.050 0.082 0.000 0.852 120 N CB -0.360 38.246 38.487 0.198 0.000 1.018 120 N HN 0.445 nan 8.380 nan 0.000 0.423 121 Q N -0.909 118.933 119.800 0.069 0.000 2.463 121 Q HA -0.200 4.140 4.340 -0.000 0.000 0.299 121 Q C -1.373 174.656 176.000 0.047 0.000 1.353 121 Q CA 0.186 56.026 55.803 0.061 0.000 0.828 121 Q CB -1.525 27.249 28.738 0.059 0.000 1.157 121 Q HN 0.386 nan 8.270 nan 0.000 0.436 122 I N 0.454 121.062 120.570 0.064 0.000 2.569 122 I HA 0.511 4.681 4.170 -0.000 0.000 0.296 122 I C -0.161 176.014 176.117 0.096 0.000 1.028 122 I CA -0.518 60.802 61.300 0.033 0.000 1.082 122 I CB 1.855 39.770 38.000 -0.141 0.000 1.264 122 I HN 0.116 nan 8.210 nan 0.000 0.429 123 I N 5.367 125.983 120.570 0.076 0.000 2.468 123 I HA 0.731 4.901 4.170 -0.000 0.000 0.285 123 I C -0.644 175.534 176.117 0.101 0.000 1.039 123 I CA -0.420 60.938 61.300 0.096 0.000 1.074 123 I CB 1.689 39.731 38.000 0.070 0.000 1.228 123 I HN 0.643 nan 8.210 nan 0.000 0.436 124 A N 5.633 128.534 122.820 0.135 0.000 2.556 124 A HA 0.859 5.179 4.320 -0.000 0.000 0.294 124 A C -1.413 176.246 177.584 0.125 0.000 1.091 124 A CA -0.537 51.578 52.037 0.130 0.000 0.704 124 A CB 2.194 21.258 19.000 0.106 0.000 1.300 124 A HN 0.334 nan 8.150 nan 0.000 0.406 125 V N 2.389 122.374 119.914 0.118 0.000 2.326 125 V HA 0.345 4.465 4.120 -0.000 0.000 0.281 125 V C -0.130 175.793 176.094 -0.285 0.000 1.015 125 V CA -0.369 61.916 62.300 -0.024 0.000 0.823 125 V CB 0.930 32.818 31.823 0.107 0.000 1.009 125 V HN 0.990 nan 8.190 nan 0.000 0.436 126 E N 4.099 124.086 120.200 -0.355 0.000 2.277 126 E HA 0.595 4.944 4.350 -0.000 0.000 0.274 126 E C -1.418 174.701 176.600 -0.803 0.000 1.022 126 E CA -0.642 55.470 56.400 -0.479 0.000 0.853 126 E CB 1.385 31.010 29.700 -0.125 0.000 1.086 126 E HN 0.426 nan 8.360 nan 0.000 0.397 127 F N 1.553 121.288 119.950 -0.358 0.000 2.453 127 F HA 0.206 4.733 4.527 -0.000 0.000 0.358 127 F C -0.209 175.550 175.800 -0.070 0.000 1.129 127 F CA -0.943 56.769 58.000 -0.481 0.000 1.200 127 F CB 0.910 39.435 39.000 -0.790 0.000 1.431 127 F HN 0.437 nan 8.300 nan 0.000 0.503 128 D N 1.446 121.898 120.400 0.086 0.000 2.339 128 D HA 0.079 4.719 4.640 -0.000 0.000 0.256 128 D C 1.256 177.756 176.300 0.333 0.000 1.214 128 D CA 0.326 54.444 54.000 0.196 0.000 0.877 128 D CB 1.371 41.973 40.800 -0.329 0.000 1.111 128 D HN 0.550 nan 8.370 nan 0.000 0.478 129 T N 0.992 115.785 114.554 0.399 0.000 3.037 129 T HA 0.005 4.355 4.350 -0.000 0.000 0.252 129 T C 0.666 175.550 174.700 0.307 0.000 1.073 129 T CA 0.048 62.283 62.100 0.224 0.000 1.091 129 T CB -0.012 68.847 68.868 -0.015 0.000 0.935 129 T HN 0.336 nan 8.240 nan 0.000 0.488 130 Y N 2.171 122.610 120.300 0.232 0.000 2.341 130 Y HA 0.490 5.040 4.550 -0.000 0.000 0.337 130 Y C -0.565 175.478 175.900 0.238 0.000 1.014 130 Y CA -2.561 55.622 58.100 0.138 0.000 1.111 130 Y CB 1.191 39.675 38.460 0.040 0.000 1.194 130 Y HN 0.212 nan 8.280 nan 0.000 0.462 131 F N 2.366 121.897 119.950 -0.698 0.000 2.837 131 F HA 0.553 5.080 4.527 -0.000 0.000 0.328 131 F C 0.455 175.829 175.800 -0.710 0.000 1.173 131 F CA -1.062 56.632 58.000 -0.511 0.000 1.160 131 F CB -0.398 38.484 39.000 -0.196 0.000 1.115 131 F HN 0.599 nan 8.300 nan 0.000 0.512 132 G N 1.608 109.439 108.800 -1.616 0.000 2.340 132 G HA2 0.132 4.092 3.960 -0.000 0.000 0.245 132 G HA3 0.132 4.092 3.960 -0.000 0.000 0.245 132 G C 0.653 175.312 174.900 -0.402 0.000 1.294 132 G CA -0.239 44.337 45.100 -0.872 0.000 0.896 132 G HN 0.164 nan 8.290 nan 0.000 0.522 133 K N 2.422 122.658 120.400 -0.272 0.000 2.147 133 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 133 K C 2.783 179.265 176.600 -0.197 0.000 1.049 133 K CA 1.515 57.675 56.287 -0.212 0.000 0.936 133 K CB -0.373 32.039 32.500 -0.147 0.000 0.722 133 K HN 0.545 nan 8.250 nan 0.000 0.446 134 A N -0.577 122.137 122.820 -0.176 0.000 1.873 134 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 134 A C 1.847 179.213 177.584 -0.364 0.000 1.193 134 A CA 1.795 53.681 52.037 -0.252 0.000 0.629 134 A CB -0.641 18.212 19.000 -0.244 0.000 0.826 134 A HN 0.341 nan 8.150 nan 0.000 0.447 135 Y N -1.356 118.921 120.300 -0.038 0.000 2.522 135 Y HA 0.220 4.770 4.550 -0.000 0.000 0.277 135 Y C 0.832 176.573 175.900 -0.264 0.000 1.104 135 Y CA 0.152 58.216 58.100 -0.060 0.000 1.260 135 Y CB 0.281 38.740 38.460 -0.001 0.000 1.151 135 Y HN 0.302 nan 8.280 nan 0.000 0.539 136 N N 2.048 120.593 118.700 -0.258 0.000 2.990 136 N HA 0.127 4.867 4.740 -0.000 0.000 0.288 136 N C -2.238 172.659 175.510 -1.023 0.000 1.624 136 N CA -1.032 51.392 53.050 -1.043 0.000 0.961 136 N CB 0.859 38.990 38.487 -0.593 0.000 1.259 136 N HN 0.106 nan 8.380 nan 0.000 0.489 137 P HA -0.133 nan 4.420 nan 0.000 0.222 137 P C 0.981 178.133 177.300 -0.247 0.000 1.147 137 P CA 0.940 63.825 63.100 -0.358 0.000 0.790 137 P CB -0.059 31.551 31.700 -0.150 0.000 0.780 138 W N 0.146 121.437 121.300 -0.014 0.000 2.467 138 W HA 0.139 4.799 4.660 -0.000 0.000 0.275 138 W C 0.240 176.722 176.519 -0.062 0.000 1.239 138 W CA -0.113 57.210 57.345 -0.038 0.000 1.266 138 W CB -1.758 27.678 29.460 -0.040 0.000 1.112 138 W HN -0.247 nan 8.180 nan 0.000 0.576 139 D N 2.886 123.139 120.400 -0.246 0.000 2.368 139 D HA 0.081 4.721 4.640 -0.000 0.000 0.240 139 D C -1.545 174.591 176.300 -0.274 0.000 1.169 139 D CA -1.419 52.492 54.000 -0.148 0.000 0.906 139 D CB 0.442 41.208 40.800 -0.056 0.000 1.187 139 D HN -0.051 nan 8.370 nan 0.000 0.435 140 P HA 0.160 nan 4.420 nan 0.000 0.293 140 P C -0.435 176.463 177.300 -0.669 0.000 1.304 140 P CA -0.407 62.299 63.100 -0.655 0.000 0.767 140 P CB 0.877 31.945 31.700 -1.054 0.000 1.247 141 D N -0.165 119.821 120.400 -0.690 0.000 2.870 141 D HA 0.243 4.883 4.640 -0.000 0.000 0.241 141 D C -0.265 175.654 176.300 -0.635 0.000 1.234 141 D CA 0.546 54.331 54.000 -0.358 0.000 0.844 141 D CB -0.614 40.163 40.800 -0.037 0.000 1.051 141 D HN 0.277 nan 8.370 nan 0.000 0.469 142 F N -2.431 116.921 119.950 -0.998 0.000 2.799 142 F HA 0.320 4.847 4.527 -0.000 0.000 0.316 142 F C -0.749 174.637 175.800 -0.690 0.000 1.155 142 F CA -1.600 55.713 58.000 -1.145 0.000 0.916 142 F CB 0.541 39.314 39.000 -0.378 0.000 1.294 142 F HN -0.451 nan 8.300 nan 0.000 0.447 143 K N 2.417 122.766 120.400 -0.084 0.000 2.451 143 K HA 0.269 4.589 4.320 -0.000 0.000 0.280 143 K C -0.493 176.487 176.600 0.633 0.000 1.020 143 K CA 0.033 56.491 56.287 0.285 0.000 1.008 143 K CB 0.028 32.633 32.500 0.175 0.000 0.917 143 K HN 0.813 nan 8.250 nan 0.000 0.478 144 H N 0.956 120.377 119.070 0.584 0.000 2.977 144 H HA 0.474 5.030 4.556 -0.000 0.000 0.350 144 H C -0.797 174.786 175.328 0.425 0.000 1.238 144 H CA -1.068 55.325 56.048 0.575 0.000 1.124 144 H CB 0.972 30.981 29.762 0.413 0.000 1.866 144 H HN 0.317 nan 8.280 nan 0.000 0.550 145 I N 0.755 121.531 120.570 0.344 0.000 2.404 145 I HA 0.531 4.701 4.170 -0.000 0.000 0.293 145 I C 0.234 176.415 176.117 0.106 0.000 0.992 145 I CA -0.526 60.756 61.300 -0.030 0.000 1.149 145 I CB 1.968 39.932 38.000 -0.059 0.000 1.315 145 I HN 0.787 nan 8.210 nan 0.000 0.446 146 G N 6.576 115.380 108.800 0.006 0.000 2.667 146 G HA2 0.605 4.565 3.960 -0.000 0.000 0.298 146 G HA3 0.605 4.565 3.960 -0.000 0.000 0.298 146 G C -1.047 173.879 174.900 0.042 0.000 1.377 146 G CA -0.447 44.726 45.100 0.120 0.000 0.964 146 G HN 0.297 nan 8.290 nan 0.000 0.493 147 I N 2.189 122.803 120.570 0.073 0.000 2.297 147 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 147 I C -0.816 175.356 176.117 0.091 0.000 1.033 147 I CA -0.842 60.505 61.300 0.078 0.000 1.253 147 I CB 1.023 39.075 38.000 0.085 0.000 1.396 147 I HN 0.272 nan 8.210 nan 0.000 0.476 148 D N 6.186 126.652 120.400 0.110 0.000 2.193 148 D HA 0.441 5.081 4.640 -0.000 0.000 0.244 148 D C -0.329 176.049 176.300 0.131 0.000 1.064 148 D CA -0.194 53.879 54.000 0.122 0.000 0.845 148 D CB 2.717 43.636 40.800 0.197 0.000 1.148 148 D HN 0.103 nan 8.370 nan 0.000 0.464 149 V N 3.104 123.070 119.914 0.087 0.000 2.398 149 V HA 0.231 4.351 4.120 -0.000 0.000 0.282 149 V C 0.506 176.640 176.094 0.067 0.000 1.014 149 V CA -0.796 61.556 62.300 0.086 0.000 0.838 149 V CB 0.453 32.310 31.823 0.056 0.000 1.018 149 V HN 0.717 nan 8.190 nan 0.000 0.432 150 N N 1.567 120.359 118.700 0.153 0.000 2.857 150 N HA -0.201 4.539 4.740 -0.000 0.000 0.242 150 N C 0.237 175.724 175.510 -0.038 0.000 0.983 150 N CA 1.281 54.426 53.050 0.158 0.000 0.934 150 N CB -0.330 38.199 38.487 0.069 0.000 1.115 150 N HN 0.710 nan 8.380 nan 0.000 0.593 151 S N -1.144 114.375 115.700 -0.302 0.000 2.537 151 S HA 0.480 4.950 4.470 -0.000 0.000 0.270 151 S C 0.161 174.206 174.600 -0.926 0.000 1.142 151 S CA -0.780 56.962 58.200 -0.764 0.000 0.870 151 S CB 1.544 64.508 63.200 -0.395 0.000 1.112 151 S HN 0.170 nan 8.310 nan 0.000 0.466 152 I N 3.074 122.888 120.570 -1.260 0.000 3.001 152 I HA 0.233 4.403 4.170 -0.000 0.000 0.268 152 I C 0.959 176.747 176.117 -0.549 0.000 1.267 152 I CA 1.022 61.806 61.300 -0.860 0.000 1.472 152 I CB -0.296 37.049 38.000 -1.092 0.000 1.089 152 I HN 0.602 nan 8.210 nan 0.000 0.468 153 K N 1.359 121.483 120.400 -0.460 0.000 2.219 153 K HA 0.204 4.524 4.320 -0.000 0.000 0.280 153 K C -0.082 176.482 176.600 -0.060 0.000 1.104 153 K CA -0.182 56.019 56.287 -0.142 0.000 0.925 153 K CB 0.268 32.714 32.500 -0.090 0.000 1.261 153 K HN 0.159 nan 8.250 nan 0.000 0.445 154 S N 4.167 119.889 115.700 0.037 0.000 2.558 154 S HA -0.046 4.424 4.470 -0.000 0.000 0.291 154 S C 1.570 176.193 174.600 0.038 0.000 1.306 154 S CA -0.330 57.906 58.200 0.060 0.000 1.056 154 S CB 0.310 63.584 63.200 0.124 0.000 0.836 154 S HN 0.730 nan 8.310 nan 0.000 0.504 155 I N -1.344 119.249 120.570 0.039 0.000 2.928 155 I HA 0.282 4.452 4.170 -0.000 0.000 0.266 155 I C 0.620 176.764 176.117 0.045 0.000 1.234 155 I CA 0.753 62.073 61.300 0.034 0.000 1.483 155 I CB -0.024 37.997 38.000 0.035 0.000 1.097 155 I HN 0.397 nan 8.210 nan 0.000 0.455 156 K N 1.255 121.692 120.400 0.061 0.000 2.557 156 K HA 0.407 4.727 4.320 -0.000 0.000 0.257 156 K C -0.915 175.743 176.600 0.097 0.000 0.933 156 K CA -0.324 56.006 56.287 0.071 0.000 0.820 156 K CB 1.865 34.406 32.500 0.068 0.000 1.330 156 K HN 0.276 nan 8.250 nan 0.000 0.432 157 T N -1.304 113.320 114.554 0.116 0.000 2.864 157 T HA 0.791 5.141 4.350 -0.000 0.000 0.289 157 T C -1.015 173.820 174.700 0.225 0.000 1.082 157 T CA -0.786 61.422 62.100 0.179 0.000 1.009 157 T CB 1.806 70.754 68.868 0.133 0.000 1.234 157 T HN 0.230 nan 8.240 nan 0.000 0.526 158 V N 0.798 120.903 119.914 0.317 0.000 3.000 158 V HA 0.465 4.585 4.120 -0.000 0.000 0.300 158 V C -0.798 175.508 176.094 0.352 0.000 1.251 158 V CA -1.170 61.288 62.300 0.262 0.000 0.972 158 V CB 2.362 34.291 31.823 0.177 0.000 1.065 158 V HN 1.016 nan 8.190 nan 0.000 0.431 159 K N 2.804 123.241 120.400 0.061 0.000 2.472 159 K HA -0.012 4.308 4.320 -0.000 0.000 0.280 159 K C -0.942 175.831 176.600 0.289 0.000 1.028 159 K CA -0.043 56.191 56.287 -0.088 0.000 1.045 159 K CB 0.395 32.603 32.500 -0.487 0.000 0.902 159 K HN 0.647 nan 8.250 nan 0.000 0.478 160 W N 6.481 127.921 121.300 0.234 0.000 2.294 160 W HA 0.230 4.890 4.660 -0.000 0.000 0.314 160 W C -0.667 176.034 176.519 0.303 0.000 1.044 160 W CA -1.298 56.229 57.345 0.303 0.000 1.284 160 W CB 0.558 30.252 29.460 0.390 0.000 1.231 160 W HN 0.487 nan 8.180 nan 0.000 0.419 161 D N 6.068 126.670 120.400 0.336 0.000 2.767 161 D HA -0.084 4.556 4.640 -0.000 0.000 0.231 161 D C 0.128 176.393 176.300 -0.059 0.000 1.105 161 D CA 0.053 54.113 54.000 0.099 0.000 1.024 161 D CB -0.541 40.324 40.800 0.108 0.000 1.123 161 D HN 0.472 nan 8.370 nan 0.000 0.470 162 W N 2.543 123.448 121.300 -0.659 0.000 2.314 162 W HA -0.051 4.609 4.660 0.000 0.000 0.339 162 W C -0.105 176.109 176.519 -0.509 0.000 1.293 162 W CA -0.173 56.676 57.345 -0.827 0.000 1.288 162 W CB 0.543 29.259 29.460 -1.241 0.000 1.186 162 W HN -0.034 nan 8.180 nan 0.000 0.566 163 R N 5.801 125.537 120.500 -1.274 0.000 2.360 163 R HA 0.133 4.473 4.340 -0.000 0.000 0.318 163 R C -0.630 174.789 176.300 -1.469 0.000 0.950 163 R CA -1.160 54.149 56.100 -1.319 0.000 0.837 163 R CB 0.967 30.520 30.300 -1.244 0.000 1.165 163 R HN 0.705 nan 8.270 nan 0.000 0.458 164 N N 0.543 118.296 118.700 -1.578 0.000 2.411 164 N HA 0.003 4.743 4.740 -0.000 0.000 0.265 164 N C 0.997 176.271 175.510 -0.394 0.000 1.266 164 N CA 1.174 53.615 53.050 -1.015 0.000 0.889 164 N CB 0.391 38.460 38.487 -0.696 0.000 1.069 164 N HN 0.782 nan 8.380 nan 0.000 0.476 165 G N 1.823 110.549 108.800 -0.122 0.000 2.189 165 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.267 165 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.267 165 G C -0.116 174.759 174.900 -0.042 0.000 0.975 165 G CA 0.191 45.270 45.100 -0.034 0.000 0.644 165 G HN 0.597 nan 8.290 nan 0.000 0.537 166 E N 0.039 120.181 120.200 -0.097 0.000 2.313 166 E HA 0.496 4.846 4.350 -0.000 0.000 0.272 166 E C 0.542 177.213 176.600 0.117 0.000 1.038 166 E CA -0.620 55.769 56.400 -0.018 0.000 0.863 166 E CB 1.818 31.440 29.700 -0.131 0.000 1.060 166 E HN 0.132 nan 8.360 nan 0.000 0.402 167 V N 1.795 121.759 119.914 0.083 0.000 2.555 167 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 167 V C 0.295 176.320 176.094 -0.116 0.000 1.044 167 V CA -0.281 62.010 62.300 -0.014 0.000 1.026 167 V CB 0.945 32.765 31.823 -0.006 0.000 0.981 167 V HN 0.705 nan 8.190 nan 0.000 0.480 168 A N 4.278 126.813 122.820 -0.476 0.000 2.330 168 A HA 0.695 5.015 4.320 -0.000 0.000 0.327 168 A C -0.692 176.600 177.584 -0.486 0.000 1.155 168 A CA -0.725 50.819 52.037 -0.821 0.000 0.803 168 A CB 0.763 18.957 19.000 -1.345 0.000 1.208 168 A HN 0.749 nan 8.150 nan 0.000 0.477 169 D N 1.512 121.699 120.400 -0.356 0.000 2.303 169 D HA 0.492 5.132 4.640 -0.000 0.000 0.236 169 D C -0.661 175.488 176.300 -0.250 0.000 1.068 169 D CA 0.119 53.987 54.000 -0.219 0.000 0.830 169 D CB 1.815 42.534 40.800 -0.136 0.000 1.109 169 D HN 0.172 nan 8.370 nan 0.000 0.496 170 V N 2.099 121.802 119.914 -0.351 0.000 2.555 170 V HA 0.503 4.623 4.120 -0.000 0.000 0.302 170 V C 0.016 175.881 176.094 -0.381 0.000 1.038 170 V CA -0.838 61.208 62.300 -0.424 0.000 0.887 170 V CB 2.328 33.671 31.823 -0.801 0.000 0.991 170 V HN 0.242 nan 8.190 nan 0.000 0.434 171 V N 5.708 125.508 119.914 -0.189 0.000 2.483 171 V HA 0.540 4.660 4.120 -0.000 0.000 0.297 171 V C -0.541 175.529 176.094 -0.039 0.000 1.027 171 V CA -0.288 61.955 62.300 -0.096 0.000 0.855 171 V CB 1.810 33.602 31.823 -0.052 0.000 0.995 171 V HN 0.710 nan 8.190 nan 0.000 0.424 172 I N 4.700 125.271 120.570 0.001 0.000 2.418 172 I HA 0.576 4.746 4.170 -0.000 0.000 0.287 172 I C 0.058 176.188 176.117 0.021 0.000 1.008 172 I CA -0.264 61.069 61.300 0.055 0.000 1.104 172 I CB 2.361 40.446 38.000 0.140 0.000 1.264 172 I HN 0.717 nan 8.210 nan 0.000 0.438 173 T N 2.368 116.896 114.554 -0.043 0.000 2.863 173 T HA 0.528 4.877 4.350 -0.000 0.000 0.285 173 T C -1.135 173.428 174.700 -0.228 0.000 1.009 173 T CA -0.767 61.241 62.100 -0.153 0.000 0.989 173 T CB 1.879 70.675 68.868 -0.120 0.000 1.004 173 T HN 0.396 nan 8.240 nan 0.000 0.455 174 Y N 2.177 122.110 120.300 -0.610 0.000 2.326 174 Y HA 0.539 5.089 4.550 -0.000 0.000 0.329 174 Y C -0.441 175.236 175.900 -0.373 0.000 0.973 174 Y CA -1.165 56.589 58.100 -0.577 0.000 1.162 174 Y CB 1.428 39.254 38.460 -1.057 0.000 1.147 174 Y HN 0.722 nan 8.280 nan 0.000 0.456 175 R N 5.227 125.273 120.500 -0.757 0.000 2.233 175 R HA 0.499 4.838 4.340 -0.000 0.000 0.334 175 R C 0.936 176.811 176.300 -0.708 0.000 1.037 175 R CA 0.175 55.952 56.100 -0.539 0.000 0.920 175 R CB 1.245 31.352 30.300 -0.323 0.000 1.137 175 R HN 0.914 nan 8.270 nan 0.000 0.492 176 A N 6.233 128.740 122.820 -0.521 0.000 1.884 176 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 176 A C -0.292 177.177 177.584 -0.192 0.000 1.197 176 A CA 1.366 53.238 52.037 -0.275 0.000 0.637 176 A CB -1.189 17.827 19.000 0.026 0.000 0.827 176 A HN 0.548 nan 8.150 nan 0.000 0.450 177 P HA -0.138 nan 4.420 nan 0.000 0.219 177 P C 1.074 178.305 177.300 -0.115 0.000 1.146 177 P CA 2.106 65.144 63.100 -0.104 0.000 0.808 177 P CB -0.417 31.232 31.700 -0.086 0.000 0.779 178 T N -5.261 109.191 114.554 -0.170 0.000 3.044 178 T HA 0.247 4.597 4.350 -0.000 0.000 0.260 178 T C 0.701 175.306 174.700 -0.159 0.000 1.019 178 T CA -0.436 61.579 62.100 -0.141 0.000 0.921 178 T CB -0.456 68.334 68.868 -0.130 0.000 1.053 178 T HN 0.026 nan 8.240 nan 0.000 0.533 179 K N 0.807 121.061 120.400 -0.244 0.000 3.069 179 K HA -0.148 4.172 4.320 -0.000 0.000 0.267 179 K C -0.093 176.411 176.600 -0.159 0.000 1.082 179 K CA 0.598 56.775 56.287 -0.183 0.000 0.782 179 K CB -2.104 30.396 32.500 0.000 0.000 1.230 179 K HN 0.460 nan 8.250 nan 0.000 0.488 180 S N 1.066 116.573 115.700 -0.322 0.000 2.422 180 S HA 0.436 4.906 4.470 -0.000 0.000 0.298 180 S C -0.601 173.917 174.600 -0.137 0.000 1.118 180 S CA -0.930 57.167 58.200 -0.172 0.000 1.083 180 S CB 0.666 63.773 63.200 -0.155 0.000 0.971 180 S HN 0.301 nan 8.310 nan 0.000 0.478 181 L N 6.329 127.587 121.223 0.058 0.000 2.262 181 L HA 0.565 4.905 4.340 -0.000 0.000 0.288 181 L C -0.342 176.568 176.870 0.066 0.000 1.035 181 L CA 0.353 55.275 54.840 0.137 0.000 0.820 181 L CB 1.190 43.399 42.059 0.249 0.000 1.204 181 L HN 0.594 nan 8.230 nan 0.000 0.424 182 T N 4.429 119.000 114.554 0.028 0.000 2.797 182 T HA 0.618 4.968 4.350 -0.000 0.000 0.279 182 T C -0.685 174.042 174.700 0.044 0.000 0.991 182 T CA -0.429 61.686 62.100 0.025 0.000 0.979 182 T CB 1.607 70.470 68.868 -0.008 0.000 0.943 182 T HN 0.281 nan 8.240 nan 0.000 0.444 183 V N 2.334 122.283 119.914 0.058 0.000 2.378 183 V HA 0.370 4.490 4.120 -0.000 0.000 0.288 183 V C -0.161 175.970 176.094 0.062 0.000 1.016 183 V CA -0.856 61.489 62.300 0.075 0.000 0.840 183 V CB 1.402 33.280 31.823 0.091 0.000 0.994 183 V HN 1.045 nan 8.190 nan 0.000 0.431 184 C N 7.183 126.506 119.300 0.038 0.000 2.264 184 C HA 0.700 5.160 4.460 -0.000 0.000 0.322 184 C C -0.195 174.798 174.990 0.006 0.000 1.210 184 C CA -0.532 58.498 59.018 0.021 0.000 1.539 184 C CB -0.417 27.318 27.740 -0.007 0.000 2.167 184 C HN 0.891 nan 8.230 nan 0.000 0.463 185 L N 6.232 127.478 121.223 0.039 0.000 2.346 185 L HA 0.879 5.219 4.340 -0.000 0.000 0.276 185 L C -0.217 176.645 176.870 -0.014 0.000 1.006 185 L CA 0.370 55.211 54.840 0.001 0.000 0.817 185 L CB 1.776 43.883 42.059 0.080 0.000 1.272 185 L HN 0.745 nan 8.230 nan 0.000 0.421 186 S N 2.217 117.843 115.700 -0.123 0.000 2.537 186 S HA 0.529 4.999 4.470 -0.000 0.000 0.270 186 S C -1.522 172.962 174.600 -0.194 0.000 1.142 186 S CA -0.684 57.472 58.200 -0.073 0.000 0.870 186 S CB 1.196 64.384 63.200 -0.020 0.000 1.112 186 S HN 0.469 nan 8.310 nan 0.000 0.466 187 Y N 2.595 122.899 120.300 0.007 0.000 2.402 187 Y HA 0.425 4.975 4.550 -0.000 0.000 0.332 187 Y C -1.578 174.306 175.900 -0.027 0.000 0.960 187 Y CA -1.960 56.125 58.100 -0.025 0.000 1.228 187 Y CB 1.819 40.261 38.460 -0.031 0.000 1.120 187 Y HN 0.541 nan 8.280 nan 0.000 0.491 188 P HA -0.148 nan 4.420 nan 0.000 0.222 188 P C 1.032 178.360 177.300 0.047 0.000 1.147 188 P CA 1.257 64.385 63.100 0.046 0.000 0.790 188 P CB 0.444 32.154 31.700 0.018 0.000 0.780 189 S N 1.379 117.117 115.700 0.064 0.000 2.359 189 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 189 S C 1.291 175.892 174.600 0.001 0.000 1.039 189 S CA 2.097 60.309 58.200 0.021 0.000 1.042 189 S CB -0.866 62.334 63.200 0.000 0.000 0.915 189 S HN 0.418 nan 8.310 nan 0.000 0.439 190 D N -1.501 118.903 120.400 0.006 0.000 2.527 190 D HA 0.349 4.989 4.640 -0.000 0.000 0.224 190 D C 0.905 177.214 176.300 0.015 0.000 1.217 190 D CA 0.393 54.386 54.000 -0.012 0.000 0.819 190 D CB -0.318 40.448 40.800 -0.057 0.000 1.061 190 D HN 0.395 nan 8.370 nan 0.000 0.515 191 G N 0.074 108.903 108.800 0.048 0.000 2.143 191 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 191 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 191 G C 0.307 175.253 174.900 0.077 0.000 0.991 191 G CA 0.404 45.536 45.100 0.054 0.000 0.689 191 G HN 0.423 nan 8.290 nan 0.000 0.522 192 T N 1.388 116.014 114.554 0.119 0.000 2.870 192 T HA 0.528 4.878 4.350 -0.000 0.000 0.300 192 T C 0.337 175.166 174.700 0.216 0.000 0.989 192 T CA 0.864 63.058 62.100 0.156 0.000 1.139 192 T CB 1.199 70.161 68.868 0.156 0.000 0.920 192 T HN 0.430 nan 8.240 nan 0.000 0.537 193 S N 3.736 119.536 115.700 0.166 0.000 2.547 193 S HA 0.591 5.061 4.470 -0.000 0.000 0.281 193 S C -0.771 173.926 174.600 0.162 0.000 1.118 193 S CA -1.096 57.193 58.200 0.148 0.000 0.947 193 S CB 1.351 64.603 63.200 0.087 0.000 1.053 193 S HN 0.610 nan 8.310 nan 0.000 0.482 194 N N 1.518 120.326 118.700 0.180 0.000 2.249 194 N HA 0.641 5.381 4.740 -0.000 0.000 0.296 194 N C -1.326 174.265 175.510 0.135 0.000 1.051 194 N CA -0.440 52.723 53.050 0.188 0.000 0.815 194 N CB 2.186 40.854 38.487 0.301 0.000 1.487 194 N HN 0.671 nan 8.380 nan 0.000 0.475 195 I N 1.254 121.890 120.570 0.109 0.000 2.769 195 I HA 0.605 4.775 4.170 -0.000 0.000 0.298 195 I C -1.667 174.497 176.117 0.079 0.000 1.128 195 I CA -0.924 60.425 61.300 0.081 0.000 1.031 195 I CB 2.061 40.094 38.000 0.056 0.000 1.235 195 I HN 0.449 nan 8.210 nan 0.000 0.423 196 I N 4.653 125.264 120.570 0.069 0.000 2.787 196 I HA 0.548 4.718 4.170 -0.000 0.000 0.294 196 I C -1.474 174.676 176.117 0.055 0.000 1.365 196 I CA 0.233 61.573 61.300 0.066 0.000 1.029 196 I CB 2.436 40.484 38.000 0.079 0.000 1.313 196 I HN 0.527 nan 8.210 nan 0.000 0.431 197 T N 5.658 120.241 114.554 0.049 0.000 2.912 197 T HA 0.976 5.326 4.350 -0.000 0.000 0.299 197 T C -1.248 173.480 174.700 0.046 0.000 1.052 197 T CA -0.288 61.837 62.100 0.041 0.000 0.996 197 T CB 1.665 70.545 68.868 0.021 0.000 1.070 197 T HN 0.906 nan 8.240 nan 0.000 0.465 198 A N 1.608 124.461 122.820 0.055 0.000 2.587 198 A HA 0.809 5.129 4.320 -0.000 0.000 0.293 198 A C -0.653 176.971 177.584 0.066 0.000 1.087 198 A CA -0.720 51.353 52.037 0.059 0.000 0.692 198 A CB 1.667 20.709 19.000 0.071 0.000 1.291 198 A HN 0.617 nan 8.150 nan 0.000 0.407 199 S N -0.035 115.699 115.700 0.056 0.000 2.475 199 S HA 0.610 5.080 4.470 -0.000 0.000 0.281 199 S C -0.611 174.044 174.600 0.093 0.000 1.198 199 S CA -0.294 57.942 58.200 0.061 0.000 1.063 199 S CB 0.712 63.932 63.200 0.032 0.000 0.972 199 S HN 0.815 nan 8.310 nan 0.000 0.486 200 V N 3.248 123.255 119.914 0.155 0.000 2.733 200 V HA 0.339 4.459 4.120 -0.000 0.000 0.306 200 V C -0.986 175.225 176.094 0.194 0.000 1.084 200 V CA -0.950 61.445 62.300 0.157 0.000 0.905 200 V CB 2.257 34.180 31.823 0.168 0.000 1.010 200 V HN 0.755 nan 8.190 nan 0.000 0.424 201 D N 3.550 124.004 120.400 0.090 0.000 2.443 201 D HA 0.413 5.053 4.640 -0.000 0.000 0.221 201 D C 1.011 177.298 176.300 -0.021 0.000 1.097 201 D CA -0.257 53.776 54.000 0.055 0.000 0.865 201 D CB 1.266 42.060 40.800 -0.010 0.000 1.034 201 D HN 0.430 nan 8.370 nan 0.000 0.511 202 L N 3.071 124.277 121.223 -0.030 0.000 2.079 202 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 202 L C 2.361 179.101 176.870 -0.218 0.000 1.081 202 L CA 0.919 55.696 54.840 -0.105 0.000 0.752 202 L CB -0.262 41.730 42.059 -0.111 0.000 0.896 202 L HN 0.417 nan 8.230 nan 0.000 0.433 203 K N 0.406 120.556 120.400 -0.417 0.000 2.097 203 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 203 K C 1.995 178.218 176.600 -0.628 0.000 1.049 203 K CA 1.352 57.056 56.287 -0.972 0.000 0.933 203 K CB -0.023 31.986 32.500 -0.818 0.000 0.717 203 K HN 0.307 nan 8.250 nan 0.000 0.442 204 A N -0.133 122.502 122.820 -0.308 0.000 2.169 204 A HA 0.073 4.393 4.320 -0.000 0.000 0.212 204 A C 1.669 179.205 177.584 -0.080 0.000 1.153 204 A CA 0.699 52.635 52.037 -0.168 0.000 0.756 204 A CB 0.004 18.940 19.000 -0.106 0.000 0.813 204 A HN 0.268 nan 8.150 nan 0.000 0.471 205 I N -1.420 119.114 120.570 -0.061 0.000 3.565 205 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 205 I C 0.181 176.332 176.117 0.057 0.000 1.193 205 I CA 0.278 61.582 61.300 0.006 0.000 1.402 205 I CB 0.290 38.298 38.000 0.014 0.000 1.284 205 I HN 0.061 nan 8.210 nan 0.000 0.454 206 L N 2.094 123.369 121.223 0.088 0.000 2.352 206 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 206 L C -2.272 174.826 176.870 0.381 0.000 1.034 206 L CA -1.900 53.047 54.840 0.178 0.000 0.806 206 L CB 0.773 42.922 42.059 0.150 0.000 1.244 206 L HN -0.173 nan 8.230 nan 0.000 0.447 207 P HA 0.082 nan 4.420 nan 0.000 0.275 207 P C 0.053 177.412 177.300 0.099 0.000 1.266 207 P CA -0.345 62.913 63.100 0.262 0.000 0.793 207 P CB 0.976 32.756 31.700 0.133 0.000 1.074 208 E N -0.427 119.558 120.200 -0.359 0.000 2.085 208 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 208 E C -0.172 176.038 176.600 -0.651 0.000 0.994 208 E CA 1.352 57.175 56.400 -0.962 0.000 0.801 208 E CB -0.036 29.139 29.700 -0.876 0.000 0.743 208 E HN 0.435 nan 8.360 nan 0.000 0.453 209 W N 0.656 121.837 121.300 -0.199 0.000 2.417 209 W HA 0.340 4.999 4.660 -0.000 0.000 0.315 209 W C -0.431 176.045 176.519 -0.071 0.000 1.045 209 W CA -0.814 56.462 57.345 -0.115 0.000 1.221 209 W CB 1.228 30.623 29.460 -0.107 0.000 1.309 209 W HN -0.224 nan 8.180 nan 0.000 0.453 210 V N 0.155 120.142 119.914 0.122 0.000 3.126 210 V HA 0.815 4.935 4.120 -0.000 0.000 0.314 210 V C -0.471 175.630 176.094 0.011 0.000 1.138 210 V CA -1.085 61.240 62.300 0.042 0.000 1.034 210 V CB 1.887 33.694 31.823 -0.027 0.000 1.075 210 V HN 0.299 nan 8.190 nan 0.000 0.442 211 S N 0.735 116.392 115.700 -0.071 0.000 2.502 211 S HA 0.787 5.257 4.470 -0.000 0.000 0.304 211 S C -0.484 173.919 174.600 -0.328 0.000 1.097 211 S CA -0.393 57.727 58.200 -0.133 0.000 1.045 211 S CB 1.494 64.633 63.200 -0.101 0.000 1.019 211 S HN 1.520 nan 8.310 nan 0.000 0.481 212 V N 1.100 120.785 119.914 -0.382 0.000 2.732 212 V HA 1.114 5.234 4.120 -0.000 0.000 0.310 212 V C 0.361 176.066 176.094 -0.649 0.000 1.053 212 V CA -0.161 61.742 62.300 -0.663 0.000 0.957 212 V CB 0.989 32.459 31.823 -0.589 0.000 1.018 212 V HN 1.040 nan 8.190 nan 0.000 0.452 213 G N 1.736 109.783 108.800 -1.255 0.000 2.341 213 G HA2 0.551 4.511 3.960 -0.000 0.000 0.299 213 G HA3 0.551 4.511 3.960 -0.000 0.000 0.299 213 G C -1.957 172.107 174.900 -1.393 0.000 1.274 213 G CA -0.762 43.662 45.100 -1.127 0.000 0.853 213 G HN 0.723 nan 8.290 nan 0.000 0.493 214 F N 0.786 120.472 119.950 -0.440 0.000 2.538 214 F HA 0.836 5.363 4.527 -0.000 0.000 0.325 214 F C 0.715 176.573 175.800 0.096 0.000 1.066 214 F CA -0.304 57.580 58.000 -0.193 0.000 0.946 214 F CB 2.656 41.430 39.000 -0.376 0.000 1.199 214 F HN 0.717 nan 8.300 nan 0.000 0.473 215 S N 0.142 115.984 115.700 0.237 0.000 2.607 215 S HA 0.994 5.464 4.470 -0.000 0.000 0.273 215 S C -0.818 173.752 174.600 -0.050 0.000 1.148 215 S CA -0.489 57.740 58.200 0.049 0.000 0.833 215 S CB 2.014 65.115 63.200 -0.164 0.000 1.130 215 S HN 1.321 nan 8.310 nan 0.000 0.470 216 G N -1.080 107.692 108.800 -0.046 0.000 2.523 216 G HA2 0.725 4.685 3.960 -0.000 0.000 0.291 216 G HA3 0.725 4.685 3.960 -0.000 0.000 0.291 216 G C -0.658 174.212 174.900 -0.050 0.000 1.450 216 G CA -0.183 44.852 45.100 -0.108 0.000 0.790 216 G HN 1.519 nan 8.290 nan 0.000 0.496 217 G N -1.836 106.907 108.800 -0.095 0.000 2.698 217 G HA2 0.653 4.613 3.960 -0.000 0.000 0.293 217 G HA3 0.653 4.613 3.960 -0.000 0.000 0.293 217 G C -1.851 173.032 174.900 -0.029 0.000 1.437 217 G CA -0.459 44.619 45.100 -0.037 0.000 0.852 217 G HN 1.261 nan 8.290 nan 0.000 0.499 218 V N 1.465 121.398 119.914 0.030 0.000 2.357 218 V HA 0.491 4.611 4.120 -0.000 0.000 0.281 218 V C 1.150 177.246 176.094 0.004 0.000 1.015 218 V CA 0.334 62.675 62.300 0.068 0.000 0.827 218 V CB 1.068 32.977 31.823 0.144 0.000 1.018 218 V HN 1.095 nan 8.190 nan 0.000 0.432 219 G N 3.389 112.150 108.800 -0.065 0.000 2.464 219 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.217 219 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.217 219 G C 0.561 175.382 174.900 -0.133 0.000 1.138 219 G CA 0.173 45.189 45.100 -0.140 0.000 0.793 219 G HN 0.604 nan 8.290 nan 0.000 0.539 220 N N -0.492 118.153 118.700 -0.092 0.000 2.504 220 N HA 0.398 5.138 4.740 -0.000 0.000 0.280 220 N C 1.088 176.615 175.510 0.027 0.000 1.052 220 N CA -0.089 52.927 53.050 -0.056 0.000 0.887 220 N CB 1.596 40.026 38.487 -0.094 0.000 1.323 220 N HN -0.050 nan 8.380 nan 0.000 0.509 221 A N 3.022 125.870 122.820 0.047 0.000 2.131 221 A HA -0.098 4.221 4.320 -0.000 0.000 0.220 221 A C 1.900 179.543 177.584 0.099 0.000 1.158 221 A CA 1.873 53.967 52.037 0.095 0.000 0.665 221 A CB -0.316 18.711 19.000 0.046 0.000 0.795 221 A HN 0.737 nan 8.150 nan 0.000 0.460 222 A N -0.689 122.170 122.820 0.066 0.000 2.072 222 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 222 A C 1.246 178.887 177.584 0.095 0.000 1.156 222 A CA 0.802 52.877 52.037 0.064 0.000 0.701 222 A CB -0.044 18.978 19.000 0.037 0.000 0.816 222 A HN 0.544 nan 8.150 nan 0.000 0.458 223 E N -0.621 119.639 120.200 0.101 0.000 3.105 223 E HA 0.221 4.571 4.350 -0.000 0.000 0.219 223 E C -0.904 175.780 176.600 0.140 0.000 1.064 223 E CA -0.668 55.794 56.400 0.104 0.000 1.342 223 E CB 0.071 29.804 29.700 0.055 0.000 1.295 223 E HN 0.530 nan 8.360 nan 0.000 0.438 224 F N 3.107 123.079 119.950 0.036 0.000 2.553 224 F HA 0.003 4.530 4.527 -0.000 0.000 0.356 224 F C 0.491 176.321 175.800 0.050 0.000 1.142 224 F CA 0.358 58.386 58.000 0.047 0.000 1.322 224 F CB 0.498 39.521 39.000 0.040 0.000 1.126 224 F HN 0.116 nan 8.300 nan 0.000 0.599 225 E N 2.102 121.681 120.200 -1.035 0.000 2.388 225 E HA 0.364 4.713 4.350 -0.000 0.000 0.280 225 E C -1.619 174.304 176.600 -1.129 0.000 1.019 225 E CA -1.032 54.880 56.400 -0.814 0.000 0.806 225 E CB 1.294 30.768 29.700 -0.377 0.000 1.246 225 E HN 0.584 nan 8.360 nan 0.000 0.443 226 T N -0.675 113.466 114.554 -0.689 0.000 2.899 226 T HA 0.390 4.740 4.350 -0.000 0.000 0.284 226 T C -0.182 174.187 174.700 -0.551 0.000 1.004 226 T CA -0.625 61.210 62.100 -0.443 0.000 1.043 226 T CB 0.761 69.569 68.868 -0.099 0.000 1.013 226 T HN 0.554 nan 8.240 nan 0.000 0.518 227 H N 1.267 120.343 119.070 0.009 0.000 2.429 227 H HA 0.297 4.853 4.556 -0.000 0.000 0.231 227 H C -1.220 174.119 175.328 0.018 0.000 1.416 227 H CA -0.667 55.410 56.048 0.048 0.000 1.443 227 H CB 0.358 30.125 29.762 0.008 0.000 1.591 227 H HN 0.624 nan 8.280 nan 0.000 0.507 228 D N 2.163 122.636 120.400 0.123 0.000 2.280 228 D HA 0.156 4.796 4.640 -0.000 0.000 0.236 228 D C 0.434 176.777 176.300 0.071 0.000 1.082 228 D CA -0.453 53.590 54.000 0.070 0.000 0.834 228 D CB 2.869 43.721 40.800 0.086 0.000 1.100 228 D HN 0.251 nan 8.370 nan 0.000 0.486 229 V N 1.496 121.369 119.914 -0.069 0.000 2.427 229 V HA 0.235 4.355 4.120 -0.000 0.000 0.286 229 V C 0.170 176.367 176.094 0.172 0.000 1.034 229 V CA -0.467 61.795 62.300 -0.063 0.000 0.893 229 V CB 1.325 32.791 31.823 -0.594 0.000 0.982 229 V HN 0.322 nan 8.190 nan 0.000 0.452 230 L N 4.722 126.121 121.223 0.294 0.000 2.253 230 L HA 0.362 4.702 4.340 -0.000 0.000 0.205 230 L C 1.265 178.409 176.870 0.457 0.000 1.078 230 L CA 1.544 56.597 54.840 0.355 0.000 0.805 230 L CB -0.561 41.634 42.059 0.227 0.000 0.963 230 L HN 1.085 nan 8.230 nan 0.000 0.459 231 S N -3.169 112.817 115.700 0.477 0.000 2.607 231 S HA 0.589 5.059 4.470 -0.000 0.000 0.273 231 S C -1.936 173.084 174.600 0.701 0.000 1.148 231 S CA -0.721 57.732 58.200 0.422 0.000 0.833 231 S CB 2.213 65.584 63.200 0.285 0.000 1.130 231 S HN 0.091 nan 8.310 nan 0.000 0.470 232 W N 1.748 123.320 121.300 0.454 0.000 3.544 232 W HA 0.591 5.251 4.660 -0.000 0.000 0.326 232 W C -2.709 174.085 176.519 0.458 0.000 1.137 232 W CA -1.284 56.432 57.345 0.618 0.000 1.252 232 W CB 0.956 30.966 29.460 0.917 0.000 1.302 232 W HN 0.849 nan 8.180 nan 0.000 0.467 233 Y N 7.420 127.925 120.300 0.342 0.000 2.429 233 Y HA 0.759 5.309 4.550 -0.000 0.000 0.342 233 Y C -1.892 173.862 175.900 -0.242 0.000 1.004 233 Y CA -1.780 56.269 58.100 -0.085 0.000 1.075 233 Y CB 1.376 39.827 38.460 -0.015 0.000 1.214 233 Y HN 0.264 nan 8.280 nan 0.000 0.455 234 F N 4.155 123.060 119.950 -1.743 0.000 2.628 234 F HA 0.578 5.105 4.527 -0.000 0.000 0.309 234 F C -1.505 173.401 175.800 -1.491 0.000 1.108 234 F CA -0.223 56.877 58.000 -1.500 0.000 0.971 234 F CB 1.991 39.970 39.000 -1.702 0.000 1.279 234 F HN 0.566 nan 8.300 nan 0.000 0.441 235 T N 3.385 116.949 114.554 -1.649 0.000 3.041 235 T HA 0.660 5.010 4.350 -0.000 0.000 0.321 235 T C -1.588 172.576 174.700 -0.894 0.000 1.184 235 T CA -0.071 61.424 62.100 -1.008 0.000 1.050 235 T CB 1.141 69.662 68.868 -0.578 0.000 1.159 235 T HN 1.108 nan 8.240 nan 0.000 0.469 236 S N 3.749 119.182 115.700 -0.446 0.000 2.632 236 S HA 0.763 5.233 4.470 -0.000 0.000 0.289 236 S C -1.256 173.311 174.600 -0.054 0.000 1.115 236 S CA -0.774 57.333 58.200 -0.156 0.000 0.889 236 S CB 2.088 65.311 63.200 0.038 0.000 1.116 236 S HN 0.904 nan 8.310 nan 0.000 0.486 237 N N 1.158 119.863 118.700 0.008 0.000 2.554 237 N HA 0.220 4.960 4.740 -0.000 0.000 0.271 237 N C -1.936 173.591 175.510 0.029 0.000 1.081 237 N CA -0.429 52.624 53.050 0.006 0.000 0.994 237 N CB 1.411 39.888 38.487 -0.016 0.000 1.641 237 N HN 0.718 nan 8.380 nan 0.000 0.511 238 L N 2.815 124.050 121.223 0.020 0.000 2.283 238 L HA 0.511 4.851 4.340 -0.000 0.000 0.287 238 L C 0.532 177.416 176.870 0.023 0.000 1.073 238 L CA 0.516 55.372 54.840 0.026 0.000 0.822 238 L CB 0.550 42.611 42.059 0.004 0.000 1.186 238 L HN 0.871 nan 8.230 nan 0.000 0.436 239 E N 0.000 120.217 120.200 0.028 0.000 2.725 239 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 239 E CA 0.000 nan 56.400 nan 0.000 0.976 239 E CB 0.000 nan 29.700 nan 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440