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 3oig_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNFSLEGRNI VVMGVANKRS IAWGIARSLH EAGARLIFTY AGERLEKSVH DATA SEQUENCE ELAGTLDRND SIILPCDVTN DAEIETCFAS IKEQVGVIHG IAHCIAFANK DATA SEQUENCE EELVGEYLNT NRDGFLLAHN ISSYSLTAVV KAARPMMTEG GSIVTLTYLG DATA SEQUENCE GELVMPNYNV MGVAKASLDA SVKYLAADLG KENIRVNSIS AGPIRTLSAK DATA SEQUENCE GISDFNSILK DIEERAPLRR TTTPEEVGDT AAFLFSDMSR GITGENLHVD DATA SEQUENCE SGFHITARLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.228 176.300 -0.120 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 N N -1.062 117.552 118.700 -0.143 0.000 2.853 2 N HA 0.617 5.357 4.740 -0.000 0.000 0.258 2 N C -0.771 174.628 175.510 -0.186 0.000 1.444 2 N CA -0.705 52.264 53.050 -0.136 0.000 0.837 2 N CB 0.595 39.075 38.487 -0.012 0.000 1.489 2 N HN 0.436 nan 8.380 nan 0.000 0.529 3 F N -0.587 119.387 119.950 0.039 0.000 2.789 3 F HA 0.311 4.838 4.527 -0.000 0.000 0.300 3 F C 1.456 177.273 175.800 0.029 0.000 1.132 3 F CA -0.004 58.029 58.000 0.055 0.000 1.404 3 F CB -0.009 39.032 39.000 0.069 0.000 1.114 3 F HN 0.477 nan 8.300 nan 0.000 0.584 4 S N 0.611 116.396 115.700 0.141 0.000 2.562 4 S HA 0.201 4.671 4.470 -0.000 0.000 0.281 4 S C 0.726 175.347 174.600 0.034 0.000 1.333 4 S CA -0.320 57.925 58.200 0.076 0.000 1.052 4 S CB 0.474 63.694 63.200 0.032 0.000 0.884 4 S HN 0.290 nan 8.310 nan 0.000 0.506 5 L N 2.439 123.669 121.223 0.011 0.000 2.910 5 L HA 0.350 4.690 4.340 -0.000 0.000 0.252 5 L C 0.522 177.347 176.870 -0.076 0.000 1.195 5 L CA -0.219 54.602 54.840 -0.032 0.000 1.003 5 L CB -0.032 42.014 42.059 -0.022 0.000 1.328 5 L HN 0.609 nan 8.230 nan 0.000 0.540 6 E N 1.179 121.339 120.200 -0.066 0.000 2.465 6 E HA 0.196 4.546 4.350 -0.000 0.000 0.260 6 E C 1.291 177.830 176.600 -0.102 0.000 0.980 6 E CA 1.234 57.587 56.400 -0.078 0.000 0.927 6 E CB 0.428 30.095 29.700 -0.056 0.000 0.934 6 E HN 0.335 nan 8.360 nan 0.000 0.459 7 G N 4.147 112.885 108.800 -0.103 0.000 2.179 7 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 7 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 7 G C -0.180 174.578 174.900 -0.237 0.000 0.977 7 G CA 0.193 45.218 45.100 -0.124 0.000 0.641 7 G HN 0.452 nan 8.290 nan 0.000 0.533 8 R N 0.662 121.027 120.500 -0.224 0.000 2.294 8 R HA 0.414 4.754 4.340 -0.000 0.000 0.319 8 R C -0.518 175.783 176.300 0.002 0.000 0.984 8 R CA -0.818 55.121 56.100 -0.269 0.000 0.861 8 R CB 0.709 30.890 30.300 -0.198 0.000 1.104 8 R HN 0.217 nan 8.270 nan 0.000 0.451 9 N N 3.663 122.544 118.700 0.302 0.000 2.422 9 N HA 0.375 5.115 4.740 -0.000 0.000 0.266 9 N C -0.247 175.278 175.510 0.025 0.000 1.007 9 N CA -0.174 52.948 53.050 0.120 0.000 0.941 9 N CB 1.583 40.143 38.487 0.121 0.000 1.115 9 N HN 0.433 nan 8.380 nan 0.000 0.492 10 I N 1.630 122.134 120.570 -0.111 0.000 2.436 10 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 10 I C -0.220 175.757 176.117 -0.234 0.000 1.010 10 I CA -1.114 60.044 61.300 -0.236 0.000 1.098 10 I CB 2.150 39.860 38.000 -0.482 0.000 1.266 10 I HN -0.011 nan 8.210 nan 0.000 0.434 11 V N 6.975 126.790 119.914 -0.164 0.000 2.432 11 V HA 0.241 4.360 4.120 -0.000 0.000 0.271 11 V C 0.095 176.105 176.094 -0.139 0.000 1.046 11 V CA -0.524 61.694 62.300 -0.136 0.000 0.945 11 V CB 1.347 33.155 31.823 -0.025 0.000 0.992 11 V HN 0.393 nan 8.190 nan 0.000 0.471 12 V N 6.961 126.748 119.914 -0.212 0.000 2.357 12 V HA 0.451 4.571 4.120 -0.000 0.000 0.284 12 V C 0.039 176.123 176.094 -0.017 0.000 1.018 12 V CA -0.364 61.850 62.300 -0.143 0.000 0.841 12 V CB 1.399 33.042 31.823 -0.300 0.000 0.991 12 V HN 0.829 nan 8.190 nan 0.000 0.437 13 M N 3.935 123.567 119.600 0.053 0.000 2.149 13 M HA 0.629 5.109 4.480 -0.000 0.000 0.342 13 M C 0.873 177.211 176.300 0.063 0.000 1.068 13 M CA -0.159 55.184 55.300 0.072 0.000 0.991 13 M CB 1.560 34.212 32.600 0.087 0.000 1.596 13 M HN 0.864 nan 8.290 nan 0.000 0.439 14 G N 2.071 110.928 108.800 0.096 0.000 2.148 14 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.157 14 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.157 14 G C -0.340 174.642 174.900 0.137 0.000 1.012 14 G CA -0.767 44.385 45.100 0.086 0.000 0.677 14 G HN 0.559 nan 8.290 nan 0.000 0.506 15 V N 0.735 120.774 119.914 0.209 0.000 2.585 15 V HA 0.489 4.609 4.120 -0.000 0.000 0.296 15 V C 1.355 177.515 176.094 0.110 0.000 1.035 15 V CA 1.371 63.795 62.300 0.206 0.000 1.084 15 V CB 1.173 33.174 31.823 0.297 0.000 0.953 15 V HN 0.920 nan 8.190 nan 0.000 0.483 16 A N 4.379 127.237 122.820 0.063 0.000 1.997 16 A HA 0.371 4.691 4.320 -0.000 0.000 0.198 16 A C 0.684 178.238 177.584 -0.050 0.000 1.449 16 A CA 0.627 52.673 52.037 0.016 0.000 0.908 16 A CB 0.186 19.207 19.000 0.034 0.000 0.984 16 A HN 0.863 nan 8.150 nan 0.000 0.487 17 N N -0.827 117.840 118.700 -0.056 0.000 3.344 17 N HA 0.124 4.864 4.740 -0.000 0.000 0.296 17 N C -0.058 175.357 175.510 -0.158 0.000 1.571 17 N CA -0.016 52.955 53.050 -0.132 0.000 0.844 17 N CB 0.251 38.691 38.487 -0.079 0.000 1.718 17 N HN 0.071 nan 8.380 nan 0.000 0.589 18 K N -1.030 119.255 120.400 -0.192 0.000 2.504 18 K HA 0.153 4.473 4.320 -0.000 0.000 0.195 18 K C 0.484 177.182 176.600 0.164 0.000 1.036 18 K CA 0.471 56.664 56.287 -0.157 0.000 0.984 18 K CB 0.084 32.532 32.500 -0.087 0.000 0.788 18 K HN 0.228 nan 8.250 nan 0.000 0.488 19 R N 1.075 121.634 120.500 0.098 0.000 2.276 19 R HA 0.172 4.512 4.340 -0.000 0.000 0.196 19 R C 0.131 176.518 176.300 0.146 0.000 0.961 19 R CA 0.113 56.289 56.100 0.126 0.000 1.024 19 R CB -0.088 30.260 30.300 0.080 0.000 0.940 19 R HN 0.075 nan 8.270 nan 0.000 0.480 20 S N 1.368 117.164 115.700 0.159 0.000 2.558 20 S HA 0.062 4.532 4.470 -0.000 0.000 0.288 20 S C 1.867 176.584 174.600 0.194 0.000 1.318 20 S CA -0.172 58.126 58.200 0.162 0.000 1.056 20 S CB 0.628 63.933 63.200 0.174 0.000 0.853 20 S HN 0.110 nan 8.310 nan 0.000 0.505 21 I N 2.193 122.847 120.570 0.139 0.000 2.264 21 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 21 I C 2.516 178.721 176.117 0.148 0.000 1.111 21 I CA 1.373 62.748 61.300 0.125 0.000 1.382 21 I CB -0.582 37.474 38.000 0.093 0.000 1.060 21 I HN 0.780 nan 8.210 nan 0.000 0.418 22 A N 0.518 123.440 122.820 0.171 0.000 2.024 22 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 22 A C 2.259 180.014 177.584 0.286 0.000 1.164 22 A CA 1.321 53.475 52.037 0.197 0.000 0.643 22 A CB -1.050 18.070 19.000 0.200 0.000 0.806 22 A HN 0.770 nan 8.150 nan 0.000 0.451 23 W N 0.582 121.952 121.300 0.116 0.000 2.436 23 W HA -0.080 4.580 4.660 -0.000 0.000 0.284 23 W C 1.940 178.523 176.519 0.106 0.000 1.225 23 W CA 1.025 58.448 57.345 0.130 0.000 1.271 23 W CB -0.206 29.307 29.460 0.088 0.000 1.114 23 W HN 0.387 nan 8.180 nan 0.000 0.559 24 G N 1.423 110.218 108.800 -0.009 0.000 2.421 24 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 24 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 24 G C 1.481 176.317 174.900 -0.106 0.000 1.171 24 G CA 1.342 46.376 45.100 -0.110 0.000 0.775 24 G HN 0.267 nan 8.290 nan 0.000 0.543 25 I N 1.384 121.952 120.570 -0.005 0.000 2.179 25 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 25 I C 3.321 179.413 176.117 -0.042 0.000 1.088 25 I CA 1.036 62.353 61.300 0.027 0.000 1.357 25 I CB -0.258 37.805 38.000 0.105 0.000 1.051 25 I HN 0.250 nan 8.210 nan 0.000 0.409 26 A N 0.831 123.610 122.820 -0.068 0.000 1.908 26 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 26 A C 2.388 179.853 177.584 -0.199 0.000 1.181 26 A CA 1.608 53.581 52.037 -0.107 0.000 0.627 26 A CB -0.609 18.477 19.000 0.144 0.000 0.818 26 A HN 0.320 nan 8.150 nan 0.000 0.445 27 R N -0.349 119.886 120.500 -0.442 0.000 2.083 27 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 27 R C 2.574 178.788 176.300 -0.144 0.000 1.137 27 R CA 1.685 57.555 56.100 -0.384 0.000 0.951 27 R CB -0.451 29.510 30.300 -0.564 0.000 0.851 27 R HN 0.514 nan 8.270 nan 0.000 0.434 28 S N 1.105 116.740 115.700 -0.109 0.000 2.368 28 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 28 S C 1.979 176.578 174.600 -0.002 0.000 1.030 28 S CA 1.037 59.216 58.200 -0.036 0.000 0.999 28 S CB -0.172 63.027 63.200 -0.002 0.000 0.844 28 S HN 0.211 nan 8.310 nan 0.000 0.459 29 L N 0.524 121.743 121.223 -0.006 0.000 2.093 29 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 29 L C 2.599 179.458 176.870 -0.018 0.000 1.085 29 L CA 1.325 56.155 54.840 -0.017 0.000 0.755 29 L CB -0.698 41.302 42.059 -0.099 0.000 0.904 29 L HN 0.442 nan 8.230 nan 0.000 0.435 30 H N 0.308 119.331 119.070 -0.078 0.000 2.353 30 H HA -0.202 4.354 4.556 -0.000 0.000 0.300 30 H C 2.131 177.441 175.328 -0.031 0.000 1.090 30 H CA 1.939 57.960 56.048 -0.045 0.000 1.327 30 H CB 0.415 30.163 29.762 -0.024 0.000 1.383 30 H HN 0.292 nan 8.280 nan 0.000 0.508 31 E N 0.735 120.960 120.200 0.041 0.000 2.150 31 E HA -0.057 4.292 4.350 -0.000 0.000 0.193 31 E C 1.982 178.567 176.600 -0.025 0.000 0.985 31 E CA 1.125 57.531 56.400 0.010 0.000 0.814 31 E CB -0.271 29.433 29.700 0.008 0.000 0.752 31 E HN 0.436 nan 8.360 nan 0.000 0.466 32 A N -0.809 121.998 122.820 -0.022 0.000 2.206 32 A HA 0.349 4.669 4.320 -0.000 0.000 0.211 32 A C 1.785 179.343 177.584 -0.042 0.000 1.158 32 A CA 0.973 53.007 52.037 -0.006 0.000 0.761 32 A CB -0.447 18.579 19.000 0.043 0.000 0.801 32 A HN 0.520 nan 8.150 nan 0.000 0.473 33 G N -2.444 106.287 108.800 -0.115 0.000 2.184 33 G HA2 0.165 4.125 3.960 -0.000 0.000 0.206 33 G HA3 0.165 4.125 3.960 -0.000 0.000 0.206 33 G C 0.427 175.221 174.900 -0.177 0.000 0.995 33 G CA 0.096 45.104 45.100 -0.153 0.000 0.651 33 G HN 1.465 nan 8.290 nan 0.000 0.511 34 A N 0.190 122.913 122.820 -0.161 0.000 2.425 34 A HA 0.676 4.996 4.320 -0.000 0.000 0.242 34 A C 0.729 178.235 177.584 -0.130 0.000 1.077 34 A CA 0.550 52.506 52.037 -0.134 0.000 0.781 34 A CB 0.297 19.214 19.000 -0.139 0.000 1.020 34 A HN 0.735 nan 8.150 nan 0.000 0.494 35 R N 1.777 122.233 120.500 -0.074 0.000 2.254 35 R HA 0.508 4.848 4.340 -0.000 0.000 0.318 35 R C -1.217 175.065 176.300 -0.030 0.000 1.031 35 R CA -0.273 55.819 56.100 -0.013 0.000 0.905 35 R CB 0.200 30.501 30.300 0.002 0.000 1.050 35 R HN 0.700 nan 8.270 nan 0.000 0.456 36 L N 5.857 127.081 121.223 0.002 0.000 2.309 36 L HA 0.458 4.798 4.340 -0.000 0.000 0.282 36 L C -0.484 176.306 176.870 -0.133 0.000 1.036 36 L CA -1.048 53.694 54.840 -0.162 0.000 0.806 36 L CB 1.781 43.636 42.059 -0.339 0.000 1.220 36 L HN 0.585 nan 8.230 nan 0.000 0.429 37 I N 2.765 123.205 120.570 -0.217 0.000 2.359 37 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 37 I C -0.480 175.527 176.117 -0.183 0.000 1.018 37 I CA 0.088 61.313 61.300 -0.125 0.000 1.173 37 I CB 0.701 38.625 38.000 -0.127 0.000 1.326 37 I HN 0.213 nan 8.210 nan 0.000 0.462 38 F N 3.937 123.871 119.950 -0.027 0.000 2.396 38 F HA 0.546 5.073 4.527 -0.000 0.000 0.343 38 F C 1.002 176.799 175.800 -0.004 0.000 1.104 38 F CA -0.462 57.542 58.000 0.006 0.000 1.161 38 F CB 1.415 40.428 39.000 0.022 0.000 1.146 38 F HN 0.405 nan 8.300 nan 0.000 0.522 39 T N 0.920 115.572 114.554 0.163 0.000 2.887 39 T HA 0.726 5.076 4.350 -0.000 0.000 0.288 39 T C -1.132 173.637 174.700 0.115 0.000 1.021 39 T CA -0.698 61.431 62.100 0.048 0.000 1.000 39 T CB 1.518 70.351 68.868 -0.057 0.000 1.034 39 T HN 0.533 nan 8.240 nan 0.000 0.467 40 Y N -0.172 120.153 120.300 0.040 0.000 2.581 40 Y HA 0.851 5.401 4.550 -0.000 0.000 0.345 40 Y C -0.851 175.060 175.900 0.018 0.000 1.036 40 Y CA -1.907 56.211 58.100 0.030 0.000 1.042 40 Y CB 1.202 39.670 38.460 0.013 0.000 1.289 40 Y HN 0.934 nan 8.280 nan 0.000 0.471 41 A N 1.924 124.826 122.820 0.136 0.000 2.273 41 A HA 0.818 5.138 4.320 -0.000 0.000 0.315 41 A C 0.207 177.880 177.584 0.148 0.000 1.256 41 A CA -0.272 51.792 52.037 0.044 0.000 0.851 41 A CB -0.216 18.792 19.000 0.014 0.000 1.172 41 A HN 2.202 nan 8.150 nan 0.000 0.508 42 G N 2.728 111.619 108.800 0.151 0.000 3.055 42 G HA2 0.190 4.150 3.960 -0.000 0.000 0.685 42 G HA3 0.190 4.150 3.960 -0.000 0.000 0.685 42 G C 0.028 175.068 174.900 0.233 0.000 1.212 42 G CA 0.169 45.345 45.100 0.127 0.000 0.822 42 G HN 1.451 nan 8.290 nan 0.000 0.610 43 E N 1.389 121.684 120.200 0.160 0.000 2.204 43 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 43 E C 2.141 178.765 176.600 0.040 0.000 0.990 43 E CA 1.838 58.330 56.400 0.152 0.000 0.821 43 E CB -0.061 29.692 29.700 0.088 0.000 0.750 43 E HN 0.601 nan 8.360 nan 0.000 0.477 44 R N 1.216 121.726 120.500 0.017 0.000 2.280 44 R HA 0.057 4.397 4.340 -0.000 0.000 0.207 44 R C 1.736 177.990 176.300 -0.078 0.000 1.043 44 R CA 0.915 56.995 56.100 -0.033 0.000 1.006 44 R CB -1.245 29.041 30.300 -0.023 0.000 0.885 44 R HN 0.357 nan 8.270 nan 0.000 0.467 45 L N 0.690 121.866 121.223 -0.078 0.000 2.509 45 L HA 0.149 4.489 4.340 -0.000 0.000 0.222 45 L C 2.385 178.986 176.870 -0.449 0.000 1.123 45 L CA 0.548 55.285 54.840 -0.172 0.000 0.856 45 L CB -0.312 41.729 42.059 -0.031 0.000 0.985 45 L HN 0.275 nan 8.230 nan 0.000 0.456 46 E N 1.656 121.460 120.200 -0.661 0.000 2.049 46 E HA -0.301 4.049 4.350 -0.000 0.000 0.198 46 E C 1.989 178.397 176.600 -0.320 0.000 1.007 46 E CA 2.234 58.106 56.400 -0.880 0.000 0.809 46 E CB 0.208 29.625 29.700 -0.472 0.000 0.749 46 E HN 0.410 nan 8.360 nan 0.000 0.450 47 K N 0.404 120.666 120.400 -0.231 0.000 2.148 47 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 47 K C 2.055 178.558 176.600 -0.162 0.000 1.050 47 K CA 1.588 57.775 56.287 -0.168 0.000 0.942 47 K CB -0.687 31.719 32.500 -0.155 0.000 0.724 47 K HN -0.062 nan 8.250 nan 0.000 0.446 48 S N 0.621 116.203 115.700 -0.197 0.000 2.353 48 S HA -0.110 4.360 4.470 -0.000 0.000 0.222 48 S C 1.996 176.427 174.600 -0.282 0.000 1.035 48 S CA 1.540 59.611 58.200 -0.216 0.000 1.025 48 S CB -0.501 62.581 63.200 -0.196 0.000 0.902 48 S HN 0.156 nan 8.310 nan 0.000 0.440 49 V N 1.569 121.298 119.914 -0.309 0.000 2.453 49 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 49 V C 2.170 177.999 176.094 -0.441 0.000 1.048 49 V CA 1.421 63.484 62.300 -0.395 0.000 1.049 49 V CB -0.770 30.868 31.823 -0.308 0.000 0.672 49 V HN 0.563 nan 8.190 nan 0.000 0.457 50 H N 0.052 118.911 119.070 -0.352 0.000 2.319 50 H HA -0.220 4.336 4.556 -0.000 0.000 0.299 50 H C 2.449 177.609 175.328 -0.279 0.000 1.092 50 H CA 2.203 58.083 56.048 -0.280 0.000 1.302 50 H CB 0.124 29.768 29.762 -0.197 0.000 1.373 50 H HN 0.553 nan 8.280 nan 0.000 0.497 51 E N 0.829 120.940 120.200 -0.148 0.000 2.051 51 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 51 E C 2.469 178.913 176.600 -0.260 0.000 0.991 51 E CA 0.566 56.863 56.400 -0.172 0.000 0.799 51 E CB -0.012 29.592 29.700 -0.159 0.000 0.748 51 E HN 0.324 nan 8.360 nan 0.000 0.449 52 L N 0.361 121.327 121.223 -0.428 0.000 2.042 52 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 52 L C 2.630 179.181 176.870 -0.533 0.000 1.076 52 L CA 1.140 55.574 54.840 -0.677 0.000 0.749 52 L CB -0.422 40.916 42.059 -1.202 0.000 0.893 52 L HN 0.250 nan 8.230 nan 0.000 0.432 53 A N -0.026 122.466 122.820 -0.547 0.000 1.972 53 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 53 A C 2.290 179.798 177.584 -0.126 0.000 1.169 53 A CA 1.568 53.384 52.037 -0.369 0.000 0.635 53 A CB -1.084 17.522 19.000 -0.656 0.000 0.810 53 A HN 0.465 nan 8.150 nan 0.000 0.446 54 G N -0.651 108.072 108.800 -0.129 0.000 2.559 54 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.216 54 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.216 54 G C 1.474 176.360 174.900 -0.023 0.000 1.126 54 G CA 1.622 46.689 45.100 -0.055 0.000 0.778 54 G HN 0.690 nan 8.290 nan 0.000 0.543 55 T N -1.051 113.500 114.554 -0.004 0.000 3.088 55 T HA 0.293 4.643 4.350 -0.000 0.000 0.259 55 T C 1.099 175.838 174.700 0.064 0.000 1.122 55 T CA -0.250 61.880 62.100 0.049 0.000 1.095 55 T CB -0.125 68.801 68.868 0.096 0.000 0.930 55 T HN 0.087 nan 8.240 nan 0.000 0.508 56 L N 2.837 124.074 121.223 0.022 0.000 2.452 56 L HA 0.254 4.594 4.340 -0.000 0.000 0.267 56 L C 1.821 178.675 176.870 -0.028 0.000 1.188 56 L CA -0.322 54.449 54.840 -0.116 0.000 0.821 56 L CB 0.568 42.318 42.059 -0.514 0.000 1.102 56 L HN 0.311 nan 8.230 nan 0.000 0.470 57 D N 0.845 121.293 120.400 0.081 0.000 2.347 57 D HA -0.055 4.585 4.640 -0.000 0.000 0.213 57 D C 0.415 176.824 176.300 0.182 0.000 0.985 57 D CA 0.346 54.427 54.000 0.135 0.000 0.879 57 D CB 0.436 41.317 40.800 0.135 0.000 0.919 57 D HN 0.447 nan 8.370 nan 0.000 0.526 58 R N 0.330 121.028 120.500 0.330 0.000 2.604 58 R HA 0.307 4.647 4.340 -0.000 0.000 0.287 58 R C -0.470 175.945 176.300 0.192 0.000 0.970 58 R CA -0.699 55.545 56.100 0.240 0.000 0.946 58 R CB 0.879 31.323 30.300 0.239 0.000 1.127 58 R HN -0.128 nan 8.270 nan 0.000 0.473 59 N N 1.640 120.415 118.700 0.125 0.000 2.920 59 N HA -0.008 4.732 4.740 -0.000 0.000 0.310 59 N C -0.652 174.920 175.510 0.103 0.000 1.384 59 N CA -0.208 52.898 53.050 0.095 0.000 1.083 59 N CB 0.270 38.795 38.487 0.063 0.000 1.389 59 N HN 0.543 nan 8.380 nan 0.000 0.521 60 D N -2.298 118.190 120.400 0.146 0.000 2.431 60 D HA 0.120 4.760 4.640 -0.000 0.000 0.213 60 D C -0.292 176.087 176.300 0.133 0.000 1.130 60 D CA -0.166 53.907 54.000 0.122 0.000 0.834 60 D CB -0.301 40.565 40.800 0.110 0.000 0.985 60 D HN -0.050 nan 8.370 nan 0.000 0.504 61 S N 0.283 116.083 115.700 0.166 0.000 2.585 61 S HA 0.375 4.845 4.470 -0.000 0.000 0.273 61 S C 0.483 175.170 174.600 0.145 0.000 1.339 61 S CA -0.345 57.980 58.200 0.209 0.000 1.028 61 S CB 0.967 64.377 63.200 0.349 0.000 0.906 61 S HN 0.186 nan 8.310 nan 0.000 0.528 62 I N 2.155 122.809 120.570 0.140 0.000 2.493 62 I HA 0.467 4.637 4.170 -0.000 0.000 0.298 62 I C -1.015 175.159 176.117 0.096 0.000 0.998 62 I CA -0.662 60.686 61.300 0.081 0.000 1.137 62 I CB 1.481 39.504 38.000 0.040 0.000 1.310 62 I HN 0.407 nan 8.210 nan 0.000 0.445 63 I N 6.848 127.420 120.570 0.003 0.000 2.447 63 I HA 0.486 4.656 4.170 -0.000 0.000 0.287 63 I C -0.772 175.399 176.117 0.090 0.000 1.023 63 I CA -0.036 61.241 61.300 -0.037 0.000 1.083 63 I CB 1.610 39.243 38.000 -0.612 0.000 1.245 63 I HN 0.292 nan 8.210 nan 0.000 0.434 64 L N 7.366 128.661 121.223 0.120 0.000 2.434 64 L HA 0.635 4.975 4.340 -0.000 0.000 0.260 64 L C -2.578 174.100 176.870 -0.320 0.000 0.983 64 L CA -1.796 53.042 54.840 -0.002 0.000 0.820 64 L CB 2.903 44.904 42.059 -0.098 0.000 1.361 64 L HN 0.299 nan 8.230 nan 0.000 0.410 65 P HA 0.092 nan 4.420 nan 0.000 0.280 65 P C -0.969 176.077 177.300 -0.424 0.000 1.244 65 P CA -0.343 62.218 63.100 -0.897 0.000 0.784 65 P CB 1.394 32.794 31.700 -0.500 0.000 0.913 66 C N 4.129 123.208 119.300 -0.368 0.000 3.296 66 C HA 0.195 4.655 4.460 -0.000 0.000 0.317 66 C C -0.411 174.531 174.990 -0.081 0.000 1.040 66 C CA -0.609 58.327 59.018 -0.137 0.000 1.352 66 C CB -0.817 26.887 27.740 -0.061 0.000 1.797 66 C HN 0.591 nan 8.230 nan 0.000 0.552 67 D N 2.213 122.574 120.400 -0.065 0.000 2.383 67 D HA 0.132 4.772 4.640 -0.000 0.000 0.252 67 D C 1.125 177.433 176.300 0.013 0.000 1.166 67 D CA 0.252 54.235 54.000 -0.028 0.000 0.879 67 D CB 1.735 42.515 40.800 -0.034 0.000 1.164 67 D HN 0.617 nan 8.370 nan 0.000 0.462 68 V N 1.774 121.708 119.914 0.033 0.000 3.421 68 V HA 0.026 4.146 4.120 -0.000 0.000 0.316 68 V C 1.780 177.921 176.094 0.078 0.000 1.347 68 V CA 0.676 63.019 62.300 0.071 0.000 1.183 68 V CB -0.787 31.096 31.823 0.099 0.000 1.092 68 V HN 0.625 nan 8.190 nan 0.000 0.433 69 T N 0.069 114.652 114.554 0.049 0.000 2.708 69 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 69 T C 0.984 175.724 174.700 0.065 0.000 1.037 69 T CA 1.745 63.874 62.100 0.048 0.000 1.146 69 T CB -0.670 68.205 68.868 0.011 0.000 0.865 69 T HN 0.890 nan 8.240 nan 0.000 0.435 70 N N -0.196 118.538 118.700 0.056 0.000 3.255 70 N HA 0.255 4.995 4.740 -0.000 0.000 0.359 70 N C -0.331 175.226 175.510 0.077 0.000 1.463 70 N CA -0.649 52.439 53.050 0.065 0.000 0.695 70 N CB 1.012 39.521 38.487 0.037 0.000 1.581 70 N HN -0.212 nan 8.380 nan 0.000 0.622 71 D N -0.788 119.652 120.400 0.068 0.000 2.350 71 D HA 0.173 4.813 4.640 -0.000 0.000 0.213 71 D C 1.489 177.822 176.300 0.055 0.000 1.031 71 D CA 0.161 54.201 54.000 0.067 0.000 0.861 71 D CB 0.133 40.972 40.800 0.064 0.000 0.926 71 D HN 0.550 nan 8.370 nan 0.000 0.520 72 A N 0.932 123.779 122.820 0.044 0.000 1.872 72 A HA -0.153 4.166 4.320 -0.000 0.000 0.214 72 A C 2.107 179.716 177.584 0.040 0.000 1.187 72 A CA 1.173 53.233 52.037 0.037 0.000 0.614 72 A CB -0.349 18.666 19.000 0.025 0.000 0.826 72 A HN 0.123 nan 8.150 nan 0.000 0.442 73 E N -0.268 119.954 120.200 0.036 0.000 2.106 73 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 73 E C 1.820 178.460 176.600 0.067 0.000 0.984 73 E CA 0.923 57.340 56.400 0.029 0.000 0.806 73 E CB -0.217 29.484 29.700 0.001 0.000 0.750 73 E HN 0.670 nan 8.360 nan 0.000 0.458 74 I N 0.983 121.614 120.570 0.101 0.000 2.163 74 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 74 I C 2.626 178.887 176.117 0.240 0.000 1.085 74 I CA 1.569 62.987 61.300 0.197 0.000 1.347 74 I CB -0.382 37.691 38.000 0.122 0.000 1.044 74 I HN 0.238 nan 8.210 nan 0.000 0.408 75 E N 0.628 120.906 120.200 0.129 0.000 2.077 75 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 75 E C 2.070 178.737 176.600 0.111 0.000 0.989 75 E CA 2.024 58.493 56.400 0.115 0.000 0.800 75 E CB 0.026 29.764 29.700 0.064 0.000 0.746 75 E HN 0.417 nan 8.360 nan 0.000 0.452 76 T N 0.548 115.147 114.554 0.074 0.000 2.652 76 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 76 T C 2.012 176.727 174.700 0.025 0.000 1.039 76 T CA 1.326 63.450 62.100 0.040 0.000 1.153 76 T CB -0.768 68.112 68.868 0.020 0.000 0.863 76 T HN 0.408 nan 8.240 nan 0.000 0.428 77 C N 0.679 119.990 119.300 0.019 0.000 2.413 77 C HA -0.079 4.381 4.460 -0.000 0.000 0.276 77 C C 2.385 177.258 174.990 -0.195 0.000 1.236 77 C CA 0.531 59.488 59.018 -0.102 0.000 1.735 77 C CB -1.719 25.940 27.740 -0.135 0.000 2.031 77 C HN 0.546 nan 8.230 nan 0.000 0.474 78 F N 1.459 121.400 119.950 -0.015 0.000 2.325 78 F HA 0.081 4.608 4.527 0.000 0.000 0.299 78 F C 2.534 178.327 175.800 -0.012 0.000 1.090 78 F CA 1.253 59.244 58.000 -0.015 0.000 1.392 78 F CB -0.581 38.410 39.000 -0.016 0.000 1.053 78 F HN 0.298 nan 8.300 nan 0.000 0.521 79 A N -0.603 122.280 122.820 0.106 0.000 1.902 79 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 79 A C 2.385 179.977 177.584 0.013 0.000 1.181 79 A CA 2.034 54.104 52.037 0.056 0.000 0.623 79 A CB -1.052 17.976 19.000 0.046 0.000 0.818 79 A HN 0.285 nan 8.150 nan 0.000 0.443 80 S N -0.054 115.636 115.700 -0.017 0.000 2.359 80 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 80 S C 1.822 176.392 174.600 -0.050 0.000 1.035 80 S CA 1.579 59.759 58.200 -0.033 0.000 1.018 80 S CB -0.530 62.641 63.200 -0.048 0.000 0.876 80 S HN 0.542 nan 8.310 nan 0.000 0.448 81 I N 1.472 121.980 120.570 -0.103 0.000 2.163 81 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 81 I C 2.568 178.660 176.117 -0.040 0.000 1.085 81 I CA 1.295 62.529 61.300 -0.110 0.000 1.347 81 I CB -0.339 37.524 38.000 -0.228 0.000 1.044 81 I HN 0.262 nan 8.210 nan 0.000 0.408 82 K N 1.036 121.433 120.400 -0.005 0.000 2.063 82 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 82 K C 2.109 178.711 176.600 0.004 0.000 1.048 82 K CA 1.934 58.228 56.287 0.013 0.000 0.928 82 K CB -0.090 32.431 32.500 0.036 0.000 0.713 82 K HN 0.319 nan 8.250 nan 0.000 0.442 83 E N 0.059 120.260 120.200 0.002 0.000 2.107 83 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 83 E C 1.993 178.594 176.600 0.002 0.000 0.982 83 E CA 0.953 57.355 56.400 0.004 0.000 0.809 83 E CB 0.190 29.893 29.700 0.005 0.000 0.756 83 E HN 0.404 nan 8.360 nan 0.000 0.459 84 Q N -0.527 119.271 119.800 -0.004 0.000 2.137 84 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 84 Q C 1.887 177.888 176.000 0.002 0.000 0.960 84 Q CA 1.143 56.946 55.803 -0.001 0.000 0.847 84 Q CB 0.663 29.398 28.738 -0.005 0.000 0.915 84 Q HN 0.192 nan 8.270 nan 0.000 0.448 85 V N -1.879 118.032 119.914 -0.004 0.000 3.497 85 V HA 0.268 4.388 4.120 -0.000 0.000 0.272 85 V C 0.938 177.032 176.094 0.000 0.000 1.474 85 V CA 1.184 63.485 62.300 0.002 0.000 1.025 85 V CB 0.843 32.665 31.823 -0.002 0.000 0.820 85 V HN 0.531 nan 8.190 nan 0.000 0.437 86 G N 0.835 109.631 108.800 -0.007 0.000 3.329 86 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.220 86 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.220 86 G C 0.224 175.104 174.900 -0.033 0.000 1.358 86 G CA 0.336 45.431 45.100 -0.009 0.000 0.856 86 G HN 1.054 nan 8.290 nan 0.000 0.551 87 V N 1.688 121.563 119.914 -0.066 0.000 2.709 87 V HA 0.680 4.800 4.120 -0.000 0.000 0.308 87 V C 0.012 175.939 176.094 -0.278 0.000 1.062 87 V CA -0.683 61.515 62.300 -0.170 0.000 0.901 87 V CB 1.944 33.638 31.823 -0.216 0.000 1.003 87 V HN 0.456 nan 8.190 nan 0.000 0.425 88 I N 3.785 124.191 120.570 -0.273 0.000 2.359 88 I HA 0.420 4.590 4.170 -0.000 0.000 0.294 88 I C 0.717 176.611 176.117 -0.371 0.000 0.987 88 I CA -0.497 60.672 61.300 -0.218 0.000 1.225 88 I CB 1.325 39.316 38.000 -0.016 0.000 1.366 88 I HN 0.724 nan 8.210 nan 0.000 0.466 89 H N 4.289 123.362 119.070 0.006 0.000 2.648 89 H HA 0.360 4.916 4.556 -0.000 0.000 0.265 89 H C 0.657 176.015 175.328 0.049 0.000 0.961 89 H CA 0.089 56.147 56.048 0.016 0.000 1.185 89 H CB 1.346 31.106 29.762 -0.003 0.000 1.449 89 H HN 0.722 nan 8.280 nan 0.000 0.523 90 G N 0.496 109.360 108.800 0.106 0.000 2.632 90 G HA2 0.513 4.473 3.960 -0.000 0.000 0.292 90 G HA3 0.513 4.473 3.960 -0.000 0.000 0.292 90 G C -1.576 173.381 174.900 0.094 0.000 1.465 90 G CA -0.669 44.528 45.100 0.162 0.000 0.824 90 G HN 0.052 nan 8.290 nan 0.000 0.509 91 I N 0.536 121.263 120.570 0.262 0.000 2.533 91 I HA 0.592 4.762 4.170 -0.000 0.000 0.290 91 I C 0.155 176.502 176.117 0.384 0.000 1.056 91 I CA -1.064 60.366 61.300 0.216 0.000 1.057 91 I CB 2.407 40.531 38.000 0.206 0.000 1.240 91 I HN 0.666 nan 8.210 nan 0.000 0.423 92 A N 5.229 128.218 122.820 0.281 0.000 2.253 92 A HA 0.343 4.663 4.320 -0.000 0.000 0.316 92 A C -0.631 177.098 177.584 0.241 0.000 1.327 92 A CA -0.336 51.911 52.037 0.351 0.000 0.917 92 A CB 0.031 19.198 19.000 0.278 0.000 1.162 92 A HN 0.793 nan 8.150 nan 0.000 0.535 93 H N 2.697 121.849 119.070 0.137 0.000 2.690 93 H HA 0.310 4.866 4.556 -0.000 0.000 0.289 93 H C -1.033 174.350 175.328 0.092 0.000 1.089 93 H CA -0.224 55.882 56.048 0.097 0.000 1.299 93 H CB 0.757 30.558 29.762 0.066 0.000 1.405 93 H HN 0.561 nan 8.280 nan 0.000 0.463 94 C N 8.093 127.274 119.300 -0.198 0.000 3.163 94 C HA 0.434 4.894 4.460 -0.000 0.000 0.228 94 C C 0.164 175.054 174.990 -0.166 0.000 1.593 94 C CA -0.668 58.284 59.018 -0.110 0.000 1.489 94 C CB -1.653 26.102 27.740 0.026 0.000 2.294 94 C HN 0.645 nan 8.230 nan 0.000 0.508 95 I N 1.833 122.195 120.570 -0.346 0.000 2.533 95 I HA 0.744 4.913 4.170 -0.000 0.000 0.290 95 I C -0.087 175.989 176.117 -0.069 0.000 1.056 95 I CA -0.076 61.102 61.300 -0.203 0.000 1.057 95 I CB 1.761 39.598 38.000 -0.271 0.000 1.240 95 I HN 0.433 nan 8.210 nan 0.000 0.423 96 A N 5.746 128.591 122.820 0.043 0.000 2.574 96 A HA 0.884 5.204 4.320 -0.000 0.000 0.297 96 A C -1.861 175.835 177.584 0.187 0.000 1.062 96 A CA -0.408 51.684 52.037 0.091 0.000 0.686 96 A CB 1.864 20.900 19.000 0.060 0.000 1.285 96 A HN 0.563 nan 8.150 nan 0.000 0.403 97 F N 0.358 120.297 119.950 -0.017 0.000 2.672 97 F HA 0.705 5.232 4.527 -0.000 0.000 0.311 97 F C -0.428 175.351 175.800 -0.036 0.000 1.113 97 F CA 0.466 58.453 58.000 -0.020 0.000 0.996 97 F CB 1.741 40.740 39.000 -0.002 0.000 1.286 97 F HN 1.317 nan 8.300 nan 0.000 0.441 98 A N 3.643 126.019 122.820 -0.740 0.000 2.594 98 A HA 0.600 4.920 4.320 -0.000 0.000 0.291 98 A C -1.575 175.532 177.584 -0.796 0.000 1.105 98 A CA -1.111 50.617 52.037 -0.515 0.000 0.694 98 A CB 1.339 20.145 19.000 -0.322 0.000 1.291 98 A HN 0.799 nan 8.150 nan 0.000 0.410 99 N N 0.818 119.310 118.700 -0.346 0.000 2.468 99 N HA 0.155 4.895 4.740 -0.000 0.000 0.265 99 N C 1.247 176.620 175.510 -0.228 0.000 1.199 99 N CA 0.255 53.166 53.050 -0.231 0.000 0.928 99 N CB 0.958 39.414 38.487 -0.051 0.000 1.059 99 N HN 0.741 nan 8.380 nan 0.000 0.467 100 K N 2.200 122.475 120.400 -0.208 0.000 2.152 100 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 100 K C 0.570 177.111 176.600 -0.100 0.000 1.048 100 K CA 1.382 57.572 56.287 -0.162 0.000 0.933 100 K CB 0.009 32.441 32.500 -0.113 0.000 0.721 100 K HN 0.561 nan 8.250 nan 0.000 0.447 101 E N 1.086 121.244 120.200 -0.070 0.000 2.418 101 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 101 E C 1.223 177.792 176.600 -0.051 0.000 1.026 101 E CA 0.739 57.111 56.400 -0.047 0.000 0.862 101 E CB 0.116 29.798 29.700 -0.030 0.000 0.799 101 E HN 0.516 nan 8.360 nan 0.000 0.518 102 E N 0.272 120.431 120.200 -0.070 0.000 2.481 102 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 102 E C 0.826 177.389 176.600 -0.062 0.000 1.047 102 E CA 0.332 56.690 56.400 -0.070 0.000 0.867 102 E CB 0.250 29.905 29.700 -0.075 0.000 0.858 102 E HN 0.247 nan 8.360 nan 0.000 0.513 103 L N 1.290 122.471 121.223 -0.071 0.000 3.062 103 L HA 0.228 4.568 4.340 -0.000 0.000 0.255 103 L C -0.223 176.635 176.870 -0.020 0.000 1.274 103 L CA -0.469 54.337 54.840 -0.056 0.000 1.047 103 L CB 0.586 42.584 42.059 -0.102 0.000 1.402 103 L HN -0.075 nan 8.230 nan 0.000 0.550 104 V N -3.538 116.369 119.914 -0.012 0.000 2.760 104 V HA 0.980 5.100 4.120 -0.000 0.000 0.309 104 V C 0.454 176.557 176.094 0.015 0.000 1.077 104 V CA -0.068 62.234 62.300 0.004 0.000 0.910 104 V CB 1.153 32.972 31.823 -0.006 0.000 1.008 104 V HN 0.375 nan 8.190 nan 0.000 0.424 105 G N 3.719 112.538 108.800 0.031 0.000 2.552 105 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.265 105 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.265 105 G C -0.140 174.792 174.900 0.053 0.000 1.234 105 G CA 0.478 45.600 45.100 0.037 0.000 0.944 105 G HN 1.241 nan 8.290 nan 0.000 0.568 106 E N -0.244 119.984 120.200 0.047 0.000 2.398 106 E HA 0.250 4.600 4.350 -0.000 0.000 0.263 106 E C 1.048 177.695 176.600 0.079 0.000 1.046 106 E CA 0.243 56.687 56.400 0.074 0.000 0.908 106 E CB 0.564 30.294 29.700 0.051 0.000 0.963 106 E HN 0.563 nan 8.360 nan 0.000 0.431 107 Y N 3.439 123.766 120.300 0.045 0.000 2.207 107 Y HA -0.215 4.335 4.550 -0.000 0.000 0.287 107 Y C 1.531 177.463 175.900 0.054 0.000 1.156 107 Y CA 1.525 59.656 58.100 0.052 0.000 1.182 107 Y CB -0.053 38.448 38.460 0.068 0.000 0.979 107 Y HN 0.511 nan 8.280 nan 0.000 0.521 108 L N 1.025 122.119 121.223 -0.215 0.000 2.642 108 L HA -0.190 4.149 4.340 -0.000 0.000 0.236 108 L C 1.470 178.219 176.870 -0.202 0.000 1.169 108 L CA 0.550 55.236 54.840 -0.257 0.000 0.851 108 L CB -0.565 41.465 42.059 -0.049 0.000 0.968 108 L HN 0.294 nan 8.230 nan 0.000 0.453 109 N N -0.825 117.778 118.700 -0.162 0.000 2.573 109 N HA -0.081 4.659 4.740 -0.000 0.000 0.187 109 N C 1.076 176.505 175.510 -0.134 0.000 1.107 109 N CA 0.412 53.395 53.050 -0.112 0.000 0.918 109 N CB -0.189 38.257 38.487 -0.068 0.000 0.966 109 N HN 0.224 nan 8.380 nan 0.000 0.448 110 T N 0.421 114.839 114.554 -0.227 0.000 2.698 110 T HA 0.255 4.605 4.350 -0.000 0.000 0.295 110 T C 0.097 174.734 174.700 -0.105 0.000 1.007 110 T CA -0.350 61.662 62.100 -0.146 0.000 0.980 110 T CB 0.357 69.138 68.868 -0.145 0.000 1.036 110 T HN 0.478 nan 8.240 nan 0.000 0.526 111 N N -0.827 117.854 118.700 -0.032 0.000 3.020 111 N HA 0.317 5.057 4.740 -0.000 0.000 0.248 111 N C 0.382 175.894 175.510 0.004 0.000 1.480 111 N CA -1.017 52.012 53.050 -0.035 0.000 0.874 111 N CB 0.786 39.259 38.487 -0.024 0.000 1.433 111 N HN 0.469 nan 8.380 nan 0.000 0.530 112 R N -0.504 119.977 120.500 -0.032 0.000 2.083 112 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 112 R C 0.165 176.504 176.300 0.065 0.000 1.137 112 R CA 2.088 58.171 56.100 -0.029 0.000 0.951 112 R CB -0.466 29.799 30.300 -0.058 0.000 0.851 112 R HN 0.633 nan 8.270 nan 0.000 0.434 113 D N -0.703 119.729 120.400 0.053 0.000 2.117 113 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 113 D C 1.726 178.095 176.300 0.115 0.000 0.987 113 D CA 1.601 55.645 54.000 0.074 0.000 0.829 113 D CB -0.570 40.259 40.800 0.049 0.000 0.961 113 D HN 0.514 nan 8.370 nan 0.000 0.460 114 G N -0.064 108.804 108.800 0.113 0.000 2.402 114 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 114 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 114 G C 1.505 176.523 174.900 0.197 0.000 1.162 114 G CA 0.270 45.443 45.100 0.121 0.000 0.777 114 G HN 0.235 nan 8.290 nan 0.000 0.539 115 F N 1.329 121.316 119.950 0.062 0.000 2.095 115 F HA -0.023 4.504 4.527 0.000 0.000 0.298 115 F C 2.419 178.339 175.800 0.200 0.000 1.104 115 F CA 1.389 59.474 58.000 0.141 0.000 1.232 115 F CB -0.203 38.851 39.000 0.089 0.000 0.987 115 F HN 0.036 nan 8.300 nan 0.000 0.475 116 L N -0.432 121.042 121.223 0.417 0.000 2.156 116 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 116 L C 2.376 179.364 176.870 0.198 0.000 1.095 116 L CA 0.750 55.748 54.840 0.264 0.000 0.770 116 L CB -0.764 41.399 42.059 0.173 0.000 0.914 116 L HN 0.308 nan 8.230 nan 0.000 0.439 117 L N 0.447 121.775 121.223 0.176 0.000 2.017 117 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 117 L C 2.652 179.623 176.870 0.168 0.000 1.073 117 L CA 2.026 56.965 54.840 0.164 0.000 0.745 117 L CB -0.646 41.515 42.059 0.171 0.000 0.894 117 L HN 0.112 nan 8.230 nan 0.000 0.432 118 A N -1.171 121.725 122.820 0.128 0.000 1.902 118 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 118 A C 2.104 179.680 177.584 -0.013 0.000 1.181 118 A CA 1.992 54.044 52.037 0.025 0.000 0.623 118 A CB -1.099 17.847 19.000 -0.092 0.000 0.818 118 A HN 0.694 nan 8.150 nan 0.000 0.443 119 H N -0.794 118.240 119.070 -0.060 0.000 2.389 119 H HA -0.084 4.472 4.556 0.000 0.000 0.299 119 H C 2.193 177.565 175.328 0.074 0.000 1.081 119 H CA 1.555 57.582 56.048 -0.035 0.000 1.345 119 H CB -0.144 29.572 29.762 -0.077 0.000 1.393 119 H HN 0.586 nan 8.280 nan 0.000 0.520 120 N N 0.405 119.235 118.700 0.216 0.000 2.058 120 N HA -0.127 4.613 4.740 -0.000 0.000 0.191 120 N C 1.620 177.257 175.510 0.212 0.000 1.037 120 N CA 1.405 54.584 53.050 0.214 0.000 0.848 120 N CB -0.148 38.431 38.487 0.152 0.000 1.021 120 N HN 0.164 nan 8.380 nan 0.000 0.422 121 I N -0.108 120.566 120.570 0.173 0.000 2.286 121 I HA -0.064 4.106 4.170 -0.000 0.000 0.245 121 I C 1.769 177.985 176.117 0.165 0.000 1.104 121 I CA 0.980 62.379 61.300 0.166 0.000 1.397 121 I CB -1.223 36.885 38.000 0.179 0.000 1.072 121 I HN 0.113 nan 8.210 nan 0.000 0.417 122 S N -0.487 115.288 115.700 0.124 0.000 2.486 122 S HA 0.012 4.482 4.470 -0.000 0.000 0.220 122 S C 1.985 176.653 174.600 0.113 0.000 1.011 122 S CA 0.879 59.141 58.200 0.102 0.000 0.921 122 S CB 0.436 63.638 63.200 0.003 0.000 0.785 122 S HN 0.441 nan 8.310 nan 0.000 0.517 123 S N -0.392 115.361 115.700 0.088 0.000 3.148 123 S HA 0.163 4.633 4.470 -0.000 0.000 0.246 123 S C 1.483 176.121 174.600 0.063 0.000 1.041 123 S CA -0.289 57.949 58.200 0.064 0.000 0.813 123 S CB -0.708 62.524 63.200 0.054 0.000 0.813 123 S HN 0.397 nan 8.310 nan 0.000 0.546 124 Y N 3.410 123.739 120.300 0.048 0.000 2.274 124 Y HA -0.087 4.463 4.550 -0.000 0.000 0.290 124 Y C 2.560 178.467 175.900 0.012 0.000 1.145 124 Y CA 2.006 60.122 58.100 0.027 0.000 1.203 124 Y CB -0.645 37.840 38.460 0.042 0.000 0.984 124 Y HN 0.491 nan 8.280 nan 0.000 0.533 125 S N -0.219 115.462 115.700 -0.031 0.000 2.402 125 S HA -0.260 4.210 4.470 -0.000 0.000 0.233 125 S C 2.007 176.475 174.600 -0.220 0.000 1.030 125 S CA 1.406 59.580 58.200 -0.045 0.000 1.003 125 S CB -1.164 62.153 63.200 0.195 0.000 0.813 125 S HN 0.480 nan 8.310 nan 0.000 0.477 126 L N 2.215 123.196 121.223 -0.403 0.000 2.012 126 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 126 L C 2.507 179.124 176.870 -0.422 0.000 1.073 126 L CA 2.403 56.869 54.840 -0.623 0.000 0.748 126 L CB -1.510 40.122 42.059 -0.711 0.000 0.891 126 L HN 0.324 nan 8.230 nan 0.000 0.431 127 T N -0.067 114.209 114.554 -0.464 0.000 2.720 127 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 127 T C 1.898 176.295 174.700 -0.504 0.000 1.037 127 T CA 1.400 63.223 62.100 -0.461 0.000 1.144 127 T CB -0.552 68.014 68.868 -0.503 0.000 0.864 127 T HN 0.555 nan 8.240 nan 0.000 0.444 128 A N 1.432 123.836 122.820 -0.693 0.000 1.902 128 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 128 A C 2.675 180.088 177.584 -0.284 0.000 1.181 128 A CA 1.867 53.678 52.037 -0.376 0.000 0.623 128 A CB -1.017 17.847 19.000 -0.227 0.000 0.818 128 A HN 0.502 nan 8.150 nan 0.000 0.443 129 V N -2.255 117.487 119.914 -0.287 0.000 2.453 129 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 129 V C 2.147 177.977 176.094 -0.440 0.000 1.048 129 V CA 1.992 64.067 62.300 -0.375 0.000 1.049 129 V CB -1.268 30.461 31.823 -0.158 0.000 0.672 129 V HN 0.203 nan 8.190 nan 0.000 0.457 130 V N 0.608 120.343 119.914 -0.299 0.000 2.287 130 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 130 V C 2.812 178.769 176.094 -0.228 0.000 1.053 130 V CA 2.743 64.904 62.300 -0.232 0.000 1.027 130 V CB -1.016 30.701 31.823 -0.176 0.000 0.646 130 V HN 0.538 nan 8.190 nan 0.000 0.447 131 K N 0.177 120.448 120.400 -0.215 0.000 2.063 131 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 131 K C 2.227 178.714 176.600 -0.187 0.000 1.048 131 K CA 1.641 57.833 56.287 -0.158 0.000 0.928 131 K CB -0.397 32.038 32.500 -0.108 0.000 0.713 131 K HN 0.507 nan 8.250 nan 0.000 0.442 132 A N 0.687 123.323 122.820 -0.307 0.000 1.970 132 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 132 A C 2.173 179.544 177.584 -0.354 0.000 1.170 132 A CA 1.373 53.211 52.037 -0.330 0.000 0.645 132 A CB -0.266 18.426 19.000 -0.514 0.000 0.816 132 A HN 0.309 nan 8.150 nan 0.000 0.447 133 A N -0.431 122.113 122.820 -0.460 0.000 2.030 133 A HA 0.049 4.369 4.320 -0.000 0.000 0.215 133 A C 2.116 179.645 177.584 -0.091 0.000 1.164 133 A CA 1.042 52.943 52.037 -0.227 0.000 0.697 133 A CB -0.424 18.446 19.000 -0.217 0.000 0.827 133 A HN 0.493 nan 8.150 nan 0.000 0.457 134 R N 0.346 120.781 120.500 -0.109 0.000 2.119 134 R HA -0.140 4.200 4.340 -0.000 0.000 0.246 134 R C -0.950 175.326 176.300 -0.040 0.000 1.146 134 R CA 2.145 58.207 56.100 -0.064 0.000 0.962 134 R CB -0.974 29.287 30.300 -0.065 0.000 0.863 134 R HN 0.415 nan 8.270 nan 0.000 0.442 135 P HA -0.043 nan 4.420 nan 0.000 0.236 135 P C 0.638 177.930 177.300 -0.013 0.000 1.177 135 P CA 1.224 64.313 63.100 -0.018 0.000 0.773 135 P CB 0.034 31.727 31.700 -0.013 0.000 0.878 136 M N -1.797 117.798 119.600 -0.007 0.000 2.495 136 M HA 0.197 4.677 4.480 -0.000 0.000 0.237 136 M C 0.956 177.227 176.300 -0.048 0.000 1.131 136 M CA 0.557 55.850 55.300 -0.011 0.000 1.032 136 M CB -0.192 32.425 32.600 0.029 0.000 1.513 136 M HN -0.182 nan 8.290 nan 0.000 0.488 137 M N 1.080 120.654 119.600 -0.044 0.000 3.428 137 M HA 0.142 4.622 4.480 -0.000 0.000 0.229 137 M C 0.715 176.988 176.300 -0.044 0.000 1.299 137 M CA -0.092 55.172 55.300 -0.060 0.000 1.405 137 M CB -0.217 32.364 32.600 -0.033 0.000 1.119 137 M HN 0.194 nan 8.290 nan 0.000 0.613 138 T N -3.471 111.052 114.554 -0.053 0.000 3.081 138 T HA 0.123 4.473 4.350 -0.000 0.000 0.250 138 T C 0.910 175.607 174.700 -0.004 0.000 1.100 138 T CA 0.369 62.455 62.100 -0.024 0.000 1.038 138 T CB 0.024 68.880 68.868 -0.021 0.000 0.962 138 T HN 0.525 nan 8.240 nan 0.000 0.516 139 E N 1.061 121.264 120.200 0.006 0.000 2.651 139 E HA 0.470 4.820 4.350 -0.000 0.000 0.208 139 E C 0.689 177.341 176.600 0.086 0.000 0.997 139 E CA -0.469 55.970 56.400 0.066 0.000 1.020 139 E CB 0.598 30.390 29.700 0.154 0.000 1.052 139 E HN 0.608 nan 8.360 nan 0.000 0.465 140 G N 0.083 108.910 108.800 0.046 0.000 2.787 140 G HA2 0.076 4.036 3.960 -0.000 0.000 0.685 140 G HA3 0.076 4.036 3.960 -0.000 0.000 0.685 140 G C 0.021 174.967 174.900 0.075 0.000 1.437 140 G CA -0.695 44.432 45.100 0.045 0.000 0.872 140 G HN 0.515 nan 8.290 nan 0.000 0.566 141 G N -1.506 107.329 108.800 0.059 0.000 2.430 141 G HA2 0.852 4.812 3.960 -0.000 0.000 0.300 141 G HA3 0.852 4.812 3.960 -0.000 0.000 0.300 141 G C -0.834 174.109 174.900 0.072 0.000 1.330 141 G CA 0.723 45.879 45.100 0.094 0.000 0.813 141 G HN 2.104 nan 8.290 nan 0.000 0.487 142 S N -0.874 114.907 115.700 0.135 0.000 2.575 142 S HA 0.725 5.195 4.470 -0.000 0.000 0.278 142 S C -1.100 173.596 174.600 0.160 0.000 1.139 142 S CA -0.609 57.639 58.200 0.081 0.000 0.954 142 S CB 0.841 64.074 63.200 0.055 0.000 1.054 142 S HN 0.591 nan 8.310 nan 0.000 0.483 143 I N 4.158 124.744 120.570 0.027 0.000 2.433 143 I HA 0.563 4.733 4.170 -0.000 0.000 0.292 143 I C -0.955 175.124 176.117 -0.064 0.000 1.001 143 I CA -0.890 60.454 61.300 0.073 0.000 1.119 143 I CB 2.127 40.145 38.000 0.029 0.000 1.289 143 I HN 0.330 nan 8.210 nan 0.000 0.438 144 V N 4.552 124.455 119.914 -0.018 0.000 2.531 144 V HA 0.462 4.582 4.120 -0.000 0.000 0.301 144 V C -0.076 176.062 176.094 0.074 0.000 1.034 144 V CA -0.453 61.794 62.300 -0.089 0.000 0.865 144 V CB 1.942 33.582 31.823 -0.306 0.000 0.995 144 V HN 0.784 nan 8.190 nan 0.000 0.424 145 T N 4.936 119.527 114.554 0.061 0.000 2.949 145 T HA 0.767 5.117 4.350 -0.000 0.000 0.287 145 T C -0.883 173.882 174.700 0.108 0.000 1.034 145 T CA -0.485 61.711 62.100 0.161 0.000 1.018 145 T CB 1.182 70.155 68.868 0.175 0.000 1.135 145 T HN 0.442 nan 8.240 nan 0.000 0.532 146 L N 2.330 123.635 121.223 0.137 0.000 2.322 146 L HA 0.587 4.927 4.340 -0.000 0.000 0.281 146 L C 0.387 177.321 176.870 0.107 0.000 1.014 146 L CA -0.615 54.282 54.840 0.095 0.000 0.815 146 L CB 1.956 44.068 42.059 0.089 0.000 1.247 146 L HN 0.653 nan 8.230 nan 0.000 0.421 147 T N 1.132 115.738 114.554 0.086 0.000 2.773 147 T HA 0.604 4.954 4.350 -0.000 0.000 0.278 147 T C -1.834 172.964 174.700 0.165 0.000 1.011 147 T CA -0.304 61.864 62.100 0.114 0.000 1.014 147 T CB 1.582 70.484 68.868 0.057 0.000 1.293 147 T HN 0.380 nan 8.240 nan 0.000 0.554 148 Y N 1.071 121.379 120.300 0.014 0.000 2.534 148 Y HA 0.482 5.032 4.550 -0.000 0.000 0.345 148 Y C 0.294 176.172 175.900 -0.038 0.000 1.031 148 Y CA -1.286 56.780 58.100 -0.056 0.000 1.022 148 Y CB 1.351 39.688 38.460 -0.205 0.000 1.292 148 Y HN 0.517 nan 8.280 nan 0.000 0.459 149 L N 3.821 124.526 121.223 -0.863 0.000 2.189 149 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 149 L C 1.952 178.524 176.870 -0.496 0.000 1.097 149 L CA 2.661 57.166 54.840 -0.559 0.000 0.764 149 L CB -0.858 40.913 42.059 -0.481 0.000 0.900 149 L HN 1.016 nan 8.230 nan 0.000 0.436 150 G N -1.569 106.750 108.800 -0.801 0.000 2.653 150 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.212 150 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.212 150 G C 1.383 176.368 174.900 0.142 0.000 1.138 150 G CA 0.452 45.455 45.100 -0.160 0.000 0.782 150 G HN 0.579 nan 8.290 nan 0.000 0.535 151 G N -0.059 108.798 108.800 0.095 0.000 2.712 151 G HA2 0.115 4.075 3.960 -0.000 0.000 0.212 151 G HA3 0.115 4.075 3.960 -0.000 0.000 0.212 151 G C 1.369 176.298 174.900 0.048 0.000 1.142 151 G CA 0.348 45.511 45.100 0.103 0.000 0.789 151 G HN 0.533 nan 8.290 nan 0.000 0.535 152 E N -1.027 119.184 120.200 0.019 0.000 2.340 152 E HA 0.332 4.682 4.350 -0.000 0.000 0.198 152 E C 0.199 176.811 176.600 0.020 0.000 0.961 152 E CA 0.086 56.501 56.400 0.026 0.000 0.905 152 E CB 0.647 30.371 29.700 0.040 0.000 0.884 152 E HN 0.242 nan 8.360 nan 0.000 0.491 153 L N 0.132 121.361 121.223 0.010 0.000 2.491 153 L HA 0.360 4.700 4.340 -0.000 0.000 0.254 153 L C -0.713 176.175 176.870 0.030 0.000 1.048 153 L CA -1.179 53.670 54.840 0.015 0.000 0.855 153 L CB 2.266 44.331 42.059 0.011 0.000 1.466 153 L HN -0.237 nan 8.230 nan 0.000 0.409 154 V N 2.527 122.466 119.914 0.040 0.000 2.479 154 V HA 0.199 4.319 4.120 -0.000 0.000 0.281 154 V C 0.149 176.295 176.094 0.086 0.000 1.031 154 V CA 0.271 62.611 62.300 0.067 0.000 1.038 154 V CB 0.786 32.643 31.823 0.057 0.000 0.981 154 V HN 0.455 nan 8.190 nan 0.000 0.478 155 M N 6.861 126.539 119.600 0.130 0.000 2.227 155 M HA 0.432 4.912 4.480 -0.000 0.000 0.335 155 M C -2.567 173.847 176.300 0.189 0.000 1.053 155 M CA -2.479 52.911 55.300 0.150 0.000 0.973 155 M CB 1.522 34.210 32.600 0.148 0.000 1.623 155 M HN 0.283 nan 8.290 nan 0.000 0.434 156 P HA 0.033 nan 4.420 nan 0.000 0.261 156 P C 0.090 177.487 177.300 0.161 0.000 1.173 156 P CA 0.836 64.019 63.100 0.139 0.000 0.760 156 P CB 0.362 32.130 31.700 0.114 0.000 0.783 157 N N 0.391 119.181 118.700 0.150 0.000 2.967 157 N HA -0.287 4.453 4.740 -0.000 0.000 0.218 157 N C 0.826 176.439 175.510 0.172 0.000 0.870 157 N CA 1.201 54.330 53.050 0.132 0.000 1.030 157 N CB -1.807 36.734 38.487 0.090 0.000 1.027 157 N HN 0.467 nan 8.380 nan 0.000 0.603 158 Y N 2.155 122.506 120.300 0.085 0.000 2.293 158 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 158 Y C 1.430 177.388 175.900 0.096 0.000 1.137 158 Y CA 2.128 60.280 58.100 0.087 0.000 1.202 158 Y CB 0.080 38.635 38.460 0.158 0.000 0.990 158 Y HN 0.156 nan 8.280 nan 0.000 0.537 159 N N -1.018 117.778 118.700 0.161 0.000 1.170 159 N HA -0.347 4.393 4.740 -0.000 0.000 0.121 159 N C 1.151 176.764 175.510 0.172 0.000 0.786 159 N CA 1.825 55.009 53.050 0.224 0.000 0.876 159 N CB -1.536 37.059 38.487 0.180 0.000 1.094 159 N HN 0.242 nan 8.380 nan 0.000 0.586 160 V N 0.913 120.945 119.914 0.197 0.000 2.720 160 V HA -0.159 3.961 4.120 -0.000 0.000 0.256 160 V C 2.288 178.270 176.094 -0.188 0.000 1.082 160 V CA 1.943 64.317 62.300 0.124 0.000 1.101 160 V CB -0.383 31.507 31.823 0.110 0.000 0.693 160 V HN 0.399 nan 8.190 nan 0.000 0.479 161 M N 0.081 119.446 119.600 -0.390 0.000 2.229 161 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 161 M C 2.205 178.165 176.300 -0.567 0.000 1.063 161 M CA 1.692 56.613 55.300 -0.631 0.000 1.114 161 M CB -1.817 30.132 32.600 -1.086 0.000 1.387 161 M HN 0.475 nan 8.290 nan 0.000 0.420 162 G N -0.586 107.964 108.800 -0.417 0.000 2.402 162 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.216 162 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.216 162 G C 1.623 176.520 174.900 -0.004 0.000 1.162 162 G CA 0.796 45.959 45.100 0.104 0.000 0.777 162 G HN 0.348 nan 8.290 nan 0.000 0.539 163 V N 1.572 121.436 119.914 -0.083 0.000 2.343 163 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 163 V C 3.311 179.262 176.094 -0.239 0.000 1.051 163 V CA 2.010 64.260 62.300 -0.082 0.000 1.036 163 V CB -0.835 30.987 31.823 -0.002 0.000 0.654 163 V HN 0.465 nan 8.190 nan 0.000 0.451 164 A N -0.549 121.962 122.820 -0.515 0.000 1.930 164 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 164 A C 2.261 179.682 177.584 -0.272 0.000 1.175 164 A CA 1.387 52.975 52.037 -0.748 0.000 0.627 164 A CB -0.365 18.208 19.000 -0.712 0.000 0.815 164 A HN 0.383 nan 8.150 nan 0.000 0.443 165 K N 0.084 120.420 120.400 -0.106 0.000 2.097 165 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 165 K C 2.191 178.807 176.600 0.027 0.000 1.049 165 K CA 1.280 57.584 56.287 0.027 0.000 0.933 165 K CB -0.785 31.819 32.500 0.173 0.000 0.717 165 K HN 0.460 nan 8.250 nan 0.000 0.442 166 A N 0.838 123.669 122.820 0.018 0.000 1.933 166 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 166 A C 2.436 180.051 177.584 0.051 0.000 1.175 166 A CA 2.178 54.239 52.037 0.040 0.000 0.628 166 A CB -0.654 18.374 19.000 0.046 0.000 0.814 166 A HN 0.329 nan 8.150 nan 0.000 0.444 167 S N -0.637 115.089 115.700 0.045 0.000 2.356 167 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 167 S C 1.963 176.601 174.600 0.062 0.000 1.032 167 S CA 1.580 59.833 58.200 0.089 0.000 1.005 167 S CB -0.487 62.806 63.200 0.155 0.000 0.867 167 S HN 0.525 nan 8.310 nan 0.000 0.449 168 L N 2.107 123.346 121.223 0.027 0.000 2.012 168 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 168 L C 1.784 178.672 176.870 0.029 0.000 1.073 168 L CA 2.369 57.224 54.840 0.024 0.000 0.748 168 L CB -0.957 41.121 42.059 0.031 0.000 0.891 168 L HN 0.214 nan 8.230 nan 0.000 0.431 169 D N -0.092 120.329 120.400 0.036 0.000 2.144 169 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 169 D C 2.200 178.528 176.300 0.046 0.000 0.984 169 D CA 1.516 55.533 54.000 0.029 0.000 0.834 169 D CB -0.246 40.570 40.800 0.028 0.000 0.955 169 D HN 0.528 nan 8.370 nan 0.000 0.465 170 A N 0.900 123.769 122.820 0.081 0.000 1.930 170 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 170 A C 2.326 180.029 177.584 0.199 0.000 1.175 170 A CA 2.174 54.298 52.037 0.146 0.000 0.627 170 A CB -0.622 18.486 19.000 0.179 0.000 0.815 170 A HN 0.318 nan 8.150 nan 0.000 0.443 171 S N -0.345 115.434 115.700 0.132 0.000 2.382 171 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 171 S C 1.758 176.398 174.600 0.068 0.000 1.027 171 S CA 1.372 59.640 58.200 0.112 0.000 0.991 171 S CB -0.892 62.331 63.200 0.038 0.000 0.823 171 S HN 0.234 nan 8.310 nan 0.000 0.469 172 V N 2.472 122.399 119.914 0.023 0.000 2.287 172 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 172 V C 2.745 178.829 176.094 -0.017 0.000 1.053 172 V CA 2.285 64.576 62.300 -0.014 0.000 1.027 172 V CB -0.707 31.100 31.823 -0.026 0.000 0.646 172 V HN 0.556 nan 8.190 nan 0.000 0.447 173 K N -1.176 119.213 120.400 -0.018 0.000 2.002 173 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 173 K C 2.171 178.688 176.600 -0.138 0.000 1.048 173 K CA 1.911 58.137 56.287 -0.101 0.000 0.930 173 K CB -0.402 32.005 32.500 -0.156 0.000 0.714 173 K HN 0.440 nan 8.250 nan 0.000 0.438 174 Y N 1.441 121.730 120.300 -0.018 0.000 2.224 174 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 174 Y C 2.130 178.014 175.900 -0.026 0.000 1.146 174 Y CA 1.011 59.101 58.100 -0.016 0.000 1.182 174 Y CB -0.279 38.177 38.460 -0.006 0.000 0.983 174 Y HN -0.025 nan 8.280 nan 0.000 0.524 175 L N -1.001 120.277 121.223 0.092 0.000 2.017 175 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 175 L C 2.706 179.571 176.870 -0.008 0.000 1.073 175 L CA 1.194 56.047 54.840 0.022 0.000 0.745 175 L CB -0.920 41.128 42.059 -0.020 0.000 0.894 175 L HN 0.212 nan 8.230 nan 0.000 0.432 176 A N -0.001 122.802 122.820 -0.030 0.000 1.940 176 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 176 A C 2.476 180.033 177.584 -0.045 0.000 1.176 176 A CA 1.929 53.938 52.037 -0.046 0.000 0.631 176 A CB -0.739 18.223 19.000 -0.063 0.000 0.814 176 A HN 0.435 nan 8.150 nan 0.000 0.446 177 A N -0.606 122.182 122.820 -0.053 0.000 2.014 177 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 177 A C 1.724 179.301 177.584 -0.012 0.000 1.163 177 A CA 1.726 53.734 52.037 -0.049 0.000 0.652 177 A CB -0.381 18.566 19.000 -0.088 0.000 0.808 177 A HN 0.445 nan 8.150 nan 0.000 0.449 178 D N -0.232 120.173 120.400 0.008 0.000 2.137 178 D HA 0.001 4.641 4.640 -0.000 0.000 0.202 178 D C 1.714 178.011 176.300 -0.004 0.000 0.970 178 D CA 0.960 54.968 54.000 0.013 0.000 0.837 178 D CB -0.063 40.750 40.800 0.022 0.000 0.981 178 D HN 0.439 nan 8.370 nan 0.000 0.475 179 L N -0.345 120.870 121.223 -0.013 0.000 2.590 179 L HA 0.254 4.594 4.340 -0.000 0.000 0.227 179 L C 2.257 179.115 176.870 -0.020 0.000 1.099 179 L CA 0.213 55.042 54.840 -0.018 0.000 0.872 179 L CB 0.086 42.131 42.059 -0.024 0.000 1.088 179 L HN -0.011 nan 8.230 nan 0.000 0.479 180 G N 1.575 110.361 108.800 -0.024 0.000 2.448 180 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 180 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 180 G C 1.565 176.453 174.900 -0.020 0.000 1.127 180 G CA 0.743 45.827 45.100 -0.026 0.000 0.766 180 G HN 0.527 nan 8.290 nan 0.000 0.552 181 K N 0.384 120.774 120.400 -0.016 0.000 2.442 181 K HA 0.066 4.386 4.320 -0.000 0.000 0.198 181 K C 1.230 177.824 176.600 -0.011 0.000 1.042 181 K CA 1.102 57.382 56.287 -0.012 0.000 0.958 181 K CB 0.067 32.561 32.500 -0.010 0.000 0.766 181 K HN 0.295 nan 8.250 nan 0.000 0.474 182 E N 1.084 121.277 120.200 -0.012 0.000 2.499 182 E HA 0.105 4.455 4.350 -0.000 0.000 0.199 182 E C -0.662 175.933 176.600 -0.008 0.000 1.016 182 E CA -0.376 56.018 56.400 -0.010 0.000 0.933 182 E CB 0.232 29.925 29.700 -0.011 0.000 1.050 182 E HN 0.272 nan 8.360 nan 0.000 0.462 183 N N 0.811 119.504 118.700 -0.011 0.000 2.735 183 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 183 N C -0.817 174.687 175.510 -0.009 0.000 1.083 183 N CA 1.005 54.048 53.050 -0.011 0.000 0.703 183 N CB -1.293 37.191 38.487 -0.005 0.000 1.005 183 N HN 0.316 nan 8.380 nan 0.000 0.550 184 I N 0.925 121.487 120.570 -0.014 0.000 2.362 184 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 184 I C 0.634 176.735 176.117 -0.027 0.000 0.994 184 I CA -0.529 60.764 61.300 -0.012 0.000 1.158 184 I CB 1.396 39.389 38.000 -0.011 0.000 1.315 184 I HN -0.183 nan 8.210 nan 0.000 0.451 185 R N 4.882 125.360 120.500 -0.037 0.000 2.486 185 R HA 0.782 5.122 4.340 -0.000 0.000 0.286 185 R C -1.198 175.062 176.300 -0.067 0.000 0.999 185 R CA -0.853 55.210 56.100 -0.062 0.000 0.993 185 R CB 2.205 32.452 30.300 -0.090 0.000 1.084 185 R HN 0.315 nan 8.270 nan 0.000 0.487 186 V N 2.808 122.677 119.914 -0.074 0.000 2.569 186 V HA 0.412 4.532 4.120 -0.000 0.000 0.301 186 V C -0.608 175.434 176.094 -0.086 0.000 1.044 186 V CA -0.928 61.327 62.300 -0.075 0.000 0.874 186 V CB 1.694 33.482 31.823 -0.059 0.000 1.002 186 V HN 0.799 nan 8.190 nan 0.000 0.424 187 N N 1.669 120.307 118.700 -0.103 0.000 2.647 187 N HA 0.677 5.417 4.740 -0.000 0.000 0.266 187 N C -0.948 174.509 175.510 -0.089 0.000 1.373 187 N CA -0.510 52.478 53.050 -0.102 0.000 0.807 187 N CB 2.590 40.997 38.487 -0.133 0.000 1.513 187 N HN 0.764 nan 8.380 nan 0.000 0.505 188 S N -0.519 115.133 115.700 -0.080 0.000 2.599 188 S HA 0.718 5.188 4.470 -0.000 0.000 0.294 188 S C -0.587 173.965 174.600 -0.081 0.000 1.094 188 S CA -0.739 57.423 58.200 -0.064 0.000 0.931 188 S CB 1.340 64.510 63.200 -0.050 0.000 1.093 188 S HN 0.422 nan 8.310 nan 0.000 0.488 189 I N 1.798 122.336 120.570 -0.054 0.000 2.378 189 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 189 I C -0.021 176.062 176.117 -0.057 0.000 0.992 189 I CA -0.456 60.811 61.300 -0.056 0.000 1.154 189 I CB 2.030 40.025 38.000 -0.008 0.000 1.315 189 I HN 0.716 nan 8.210 nan 0.000 0.448 190 S N 5.924 121.542 115.700 -0.137 0.000 2.464 190 S HA 0.595 5.065 4.470 -0.000 0.000 0.313 190 S C 0.044 174.659 174.600 0.024 0.000 1.078 190 S CA -0.607 57.533 58.200 -0.100 0.000 1.096 190 S CB 0.044 63.044 63.200 -0.332 0.000 1.032 190 S HN 0.645 nan 8.310 nan 0.000 0.498 191 A N 3.996 126.870 122.820 0.091 0.000 2.340 191 A HA 0.702 5.022 4.320 -0.000 0.000 0.268 191 A C 0.932 178.622 177.584 0.177 0.000 1.100 191 A CA -0.194 51.911 52.037 0.112 0.000 0.803 191 A CB 0.146 19.200 19.000 0.090 0.000 1.043 191 A HN 0.883 nan 8.150 nan 0.000 0.488 192 G N 0.842 109.726 108.800 0.140 0.000 2.634 192 G HA2 0.480 4.440 3.960 -0.000 0.000 0.255 192 G HA3 0.480 4.440 3.960 -0.000 0.000 0.255 192 G C -2.693 172.260 174.900 0.089 0.000 1.205 192 G CA -1.109 44.069 45.100 0.129 0.000 0.884 192 G HN 0.535 nan 8.290 nan 0.000 0.549 193 P HA 0.231 nan 4.420 nan 0.000 0.268 193 P C -0.463 176.897 177.300 0.100 0.000 1.204 193 P CA 0.415 63.546 63.100 0.052 0.000 0.768 193 P CB 0.609 32.386 31.700 0.128 0.000 0.842 194 I N 2.080 122.750 120.570 0.167 0.000 2.619 194 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 194 I C 0.571 176.850 176.117 0.269 0.000 1.100 194 I CA -1.002 60.390 61.300 0.153 0.000 1.043 194 I CB 2.548 40.602 38.000 0.089 0.000 1.239 194 I HN 0.131 nan 8.210 nan 0.000 0.420 195 R N 4.462 125.130 120.500 0.281 0.000 2.609 195 R HA 0.178 4.518 4.340 -0.000 0.000 0.271 195 R C -0.083 176.308 176.300 0.151 0.000 1.403 195 R CA 0.114 56.408 56.100 0.323 0.000 1.138 195 R CB -0.022 30.435 30.300 0.263 0.000 1.142 195 R HN 0.809 nan 8.270 nan 0.000 0.559 196 T N -1.169 113.441 114.554 0.093 0.000 2.870 196 T HA 0.246 4.595 4.350 -0.000 0.000 0.277 196 T C 1.510 176.224 174.700 0.024 0.000 1.000 196 T CA -0.940 61.194 62.100 0.056 0.000 0.982 196 T CB 0.867 69.765 68.868 0.049 0.000 1.249 196 T HN 0.375 nan 8.240 nan 0.000 0.589 197 L N 0.284 121.522 121.223 0.024 0.000 2.187 197 L HA -0.050 4.290 4.340 -0.000 0.000 0.213 197 L C 2.654 179.519 176.870 -0.009 0.000 1.100 197 L CA 1.076 55.924 54.840 0.012 0.000 0.765 197 L CB -0.502 41.573 42.059 0.026 0.000 0.904 197 L HN 0.684 nan 8.230 nan 0.000 0.437 198 S N -0.611 115.079 115.700 -0.016 0.000 2.603 198 S HA 0.116 4.586 4.470 -0.000 0.000 0.220 198 S C 1.747 176.267 174.600 -0.133 0.000 0.967 198 S CA 0.607 58.778 58.200 -0.048 0.000 0.920 198 S CB 0.167 63.355 63.200 -0.019 0.000 0.773 198 S HN 0.442 nan 8.310 nan 0.000 0.529 199 A N 1.101 123.817 122.820 -0.172 0.000 2.195 199 A HA 0.208 4.528 4.320 -0.000 0.000 0.210 199 A C 0.943 178.355 177.584 -0.286 0.000 1.165 199 A CA -0.007 51.807 52.037 -0.371 0.000 0.806 199 A CB -0.064 18.645 19.000 -0.486 0.000 0.847 199 A HN 0.360 nan 8.150 nan 0.000 0.482 200 K N 0.094 120.411 120.400 -0.138 0.000 2.416 200 K HA 0.354 4.674 4.320 -0.000 0.000 0.283 200 K C 1.022 177.563 176.600 -0.099 0.000 1.037 200 K CA 0.869 57.104 56.287 -0.087 0.000 0.995 200 K CB -0.045 32.432 32.500 -0.038 0.000 0.938 200 K HN 0.546 nan 8.250 nan 0.000 0.475 201 G N 3.981 112.729 108.800 -0.087 0.000 2.278 201 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.210 201 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.210 201 G C 0.190 175.037 174.900 -0.088 0.000 1.000 201 G CA -0.192 44.863 45.100 -0.076 0.000 0.635 201 G HN 0.604 nan 8.290 nan 0.000 0.495 202 I N 2.876 123.352 120.570 -0.157 0.000 2.683 202 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 202 I C 0.766 176.861 176.117 -0.038 0.000 1.175 202 I CA 0.239 61.450 61.300 -0.147 0.000 1.429 202 I CB 0.969 38.741 38.000 -0.379 0.000 1.371 202 I HN 0.143 nan 8.210 nan 0.000 0.569 203 S N 5.148 120.856 115.700 0.012 0.000 2.565 203 S HA 0.069 4.539 4.470 -0.000 0.000 0.274 203 S C 0.165 174.819 174.600 0.091 0.000 1.309 203 S CA -0.482 57.746 58.200 0.046 0.000 1.043 203 S CB 0.644 63.868 63.200 0.040 0.000 0.939 203 S HN 0.732 nan 8.310 nan 0.000 0.504 204 D N 0.688 121.145 120.400 0.094 0.000 2.701 204 D HA -0.187 4.453 4.640 -0.000 0.000 0.235 204 D C 0.239 176.643 176.300 0.174 0.000 1.155 204 D CA 0.318 54.380 54.000 0.104 0.000 0.649 204 D CB -1.038 39.807 40.800 0.076 0.000 1.050 204 D HN 0.519 nan 8.370 nan 0.000 0.425 205 F N 2.382 122.330 119.950 -0.002 0.000 2.161 205 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 205 F C 2.104 177.897 175.800 -0.011 0.000 1.089 205 F CA 1.943 59.935 58.000 -0.012 0.000 1.282 205 F CB -0.210 38.779 39.000 -0.019 0.000 1.010 205 F HN 0.227 nan 8.300 nan 0.000 0.485 206 N N -0.289 118.412 118.700 0.001 0.000 2.137 206 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 206 N C 1.730 177.188 175.510 -0.087 0.000 1.017 206 N CA 1.871 54.861 53.050 -0.099 0.000 0.859 206 N CB -1.156 37.314 38.487 -0.027 0.000 1.002 206 N HN 0.266 nan 8.380 nan 0.000 0.428 207 S N 0.898 116.588 115.700 -0.016 0.000 2.383 207 S HA 0.121 4.591 4.470 -0.000 0.000 0.227 207 S C 2.116 176.710 174.600 -0.011 0.000 1.026 207 S CA 0.543 58.742 58.200 -0.001 0.000 0.981 207 S CB -0.189 63.030 63.200 0.033 0.000 0.818 207 S HN 0.289 nan 8.310 nan 0.000 0.472 208 I N 1.377 121.945 120.570 -0.002 0.000 2.142 208 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 208 I C 2.055 178.095 176.117 -0.129 0.000 1.078 208 I CA 1.212 62.511 61.300 -0.002 0.000 1.343 208 I CB -0.360 37.724 38.000 0.140 0.000 1.046 208 I HN 0.231 nan 8.210 nan 0.000 0.405 209 L N 0.491 121.532 121.223 -0.302 0.000 2.056 209 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 209 L C 2.624 179.401 176.870 -0.155 0.000 1.078 209 L CA 1.345 55.997 54.840 -0.314 0.000 0.749 209 L CB -0.584 41.190 42.059 -0.475 0.000 0.901 209 L HN 0.225 nan 8.230 nan 0.000 0.433 210 K N 0.161 120.494 120.400 -0.111 0.000 2.057 210 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 210 K C 1.636 178.230 176.600 -0.010 0.000 1.049 210 K CA 1.816 58.073 56.287 -0.050 0.000 0.931 210 K CB -0.004 32.475 32.500 -0.034 0.000 0.714 210 K HN 0.216 nan 8.250 nan 0.000 0.440 211 D N 0.823 121.227 120.400 0.007 0.000 2.117 211 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 211 D C 1.920 178.290 176.300 0.117 0.000 0.987 211 D CA 1.116 55.155 54.000 0.065 0.000 0.829 211 D CB -0.135 40.718 40.800 0.089 0.000 0.961 211 D HN 0.300 nan 8.370 nan 0.000 0.460 212 I N 1.091 121.701 120.570 0.067 0.000 2.208 212 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 212 I C 2.175 178.349 176.117 0.095 0.000 1.097 212 I CA 1.152 62.510 61.300 0.096 0.000 1.363 212 I CB -0.239 37.702 38.000 -0.098 0.000 1.051 212 I HN -0.010 nan 8.210 nan 0.000 0.413 213 E N 0.517 120.735 120.200 0.029 0.000 2.153 213 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 213 E C 2.012 178.634 176.600 0.038 0.000 0.988 213 E CA 1.191 57.606 56.400 0.025 0.000 0.811 213 E CB -0.044 29.653 29.700 -0.005 0.000 0.746 213 E HN 0.565 nan 8.360 nan 0.000 0.466 214 E N 0.047 120.275 120.200 0.046 0.000 2.122 214 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 214 E C 2.102 178.728 176.600 0.044 0.000 0.977 214 E CA 0.435 56.858 56.400 0.038 0.000 0.820 214 E CB 0.133 29.852 29.700 0.031 0.000 0.770 214 E HN 0.031 nan 8.360 nan 0.000 0.462 215 R N 0.739 121.289 120.500 0.084 0.000 2.175 215 R HA 0.198 4.538 4.340 -0.000 0.000 0.202 215 R C 0.436 176.761 176.300 0.042 0.000 1.018 215 R CA 0.423 56.552 56.100 0.048 0.000 1.029 215 R CB 0.253 30.602 30.300 0.081 0.000 0.959 215 R HN 0.006 nan 8.270 nan 0.000 0.480 216 A N 1.867 124.782 122.820 0.158 0.000 2.462 216 A HA 0.213 4.533 4.320 -0.000 0.000 0.243 216 A C -1.836 175.777 177.584 0.048 0.000 1.076 216 A CA -1.227 50.899 52.037 0.147 0.000 0.773 216 A CB 0.313 19.448 19.000 0.225 0.000 1.010 216 A HN 0.164 nan 8.150 nan 0.000 0.493 217 P HA -0.190 nan 4.420 nan 0.000 0.215 217 P C 1.061 178.367 177.300 0.010 0.000 1.163 217 P CA 1.358 64.452 63.100 -0.011 0.000 0.894 217 P CB 0.033 31.715 31.700 -0.030 0.000 0.791 218 L N -2.044 119.197 121.223 0.029 0.000 2.599 218 L HA 0.110 4.450 4.340 -0.000 0.000 0.230 218 L C 0.389 177.275 176.870 0.026 0.000 1.141 218 L CA 0.147 55.002 54.840 0.026 0.000 0.877 218 L CB -0.304 41.774 42.059 0.033 0.000 1.009 218 L HN -0.046 nan 8.230 nan 0.000 0.447 219 R N 0.998 121.518 120.500 0.034 0.000 3.656 219 R HA -0.152 4.188 4.340 -0.000 0.000 0.297 219 R C -0.428 175.885 176.300 0.022 0.000 1.166 219 R CA 0.671 56.788 56.100 0.027 0.000 0.799 219 R CB -2.291 28.017 30.300 0.014 0.000 1.285 219 R HN 0.627 nan 8.270 nan 0.000 0.477 220 R N -2.484 118.033 120.500 0.029 0.000 2.664 220 R HA 0.405 4.745 4.340 -0.000 0.000 0.266 220 R C -0.315 175.995 176.300 0.016 0.000 1.046 220 R CA -0.512 55.596 56.100 0.014 0.000 0.885 220 R CB 0.957 31.263 30.300 0.011 0.000 1.254 220 R HN 0.025 nan 8.270 nan 0.000 0.465 221 T N -0.690 113.859 114.554 -0.008 0.000 2.849 221 T HA 0.269 4.619 4.350 -0.000 0.000 0.284 221 T C 0.338 175.038 174.700 0.001 0.000 1.004 221 T CA -0.363 61.725 62.100 -0.020 0.000 1.021 221 T CB 1.250 70.076 68.868 -0.070 0.000 1.013 221 T HN 0.495 nan 8.240 nan 0.000 0.527 222 T N 2.416 116.975 114.554 0.009 0.000 2.898 222 T HA 0.485 4.835 4.350 -0.000 0.000 0.301 222 T C 0.703 175.418 174.700 0.025 0.000 1.049 222 T CA -0.449 61.668 62.100 0.029 0.000 1.095 222 T CB 0.639 69.534 68.868 0.045 0.000 0.976 222 T HN 0.995 nan 8.240 nan 0.000 0.539 223 T N -0.275 114.296 114.554 0.029 0.000 2.932 223 T HA 0.453 4.803 4.350 -0.000 0.000 0.289 223 T C -2.239 172.484 174.700 0.038 0.000 1.039 223 T CA -2.256 59.862 62.100 0.030 0.000 1.024 223 T CB 1.620 70.501 68.868 0.022 0.000 1.090 223 T HN 0.119 nan 8.240 nan 0.000 0.496 224 P HA -0.016 nan 4.420 nan 0.000 0.220 224 P C 0.973 178.287 177.300 0.023 0.000 1.148 224 P CA 0.910 64.039 63.100 0.048 0.000 0.803 224 P CB 0.084 31.826 31.700 0.070 0.000 0.782 225 E N -0.311 119.895 120.200 0.009 0.000 2.152 225 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 225 E C 1.881 178.482 176.600 0.002 0.000 0.983 225 E CA 0.904 57.298 56.400 -0.010 0.000 0.818 225 E CB -0.612 29.078 29.700 -0.017 0.000 0.758 225 E HN 0.402 nan 8.360 nan 0.000 0.467 226 E N 0.069 120.277 120.200 0.012 0.000 2.077 226 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 226 E C 2.020 178.638 176.600 0.028 0.000 0.989 226 E CA 1.222 57.632 56.400 0.016 0.000 0.800 226 E CB 0.022 29.736 29.700 0.023 0.000 0.746 226 E HN 0.073 nan 8.360 nan 0.000 0.452 227 V N 0.734 120.671 119.914 0.038 0.000 2.358 227 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 227 V C 2.337 178.466 176.094 0.058 0.000 1.047 227 V CA 1.957 64.287 62.300 0.050 0.000 1.035 227 V CB -0.968 30.889 31.823 0.057 0.000 0.658 227 V HN 0.417 nan 8.190 nan 0.000 0.452 228 G N -0.221 108.606 108.800 0.045 0.000 2.440 228 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 228 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 228 G C 1.231 176.170 174.900 0.065 0.000 1.154 228 G CA 1.108 46.237 45.100 0.048 0.000 0.767 228 G HN 0.505 nan 8.290 nan 0.000 0.552 229 D N -0.083 120.341 120.400 0.039 0.000 2.178 229 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 229 D C 2.644 178.993 176.300 0.083 0.000 0.974 229 D CA 1.106 55.129 54.000 0.037 0.000 0.841 229 D CB -0.366 40.428 40.800 -0.010 0.000 0.953 229 D HN 0.213 nan 8.370 nan 0.000 0.478 230 T N 0.323 114.928 114.554 0.085 0.000 2.857 230 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 230 T C 1.982 176.785 174.700 0.173 0.000 1.048 230 T CA 1.153 63.334 62.100 0.136 0.000 1.139 230 T CB -0.090 68.832 68.868 0.090 0.000 0.874 230 T HN 0.164 nan 8.240 nan 0.000 0.455 231 A N 1.418 124.311 122.820 0.122 0.000 1.930 231 A HA 0.190 4.510 4.320 -0.000 0.000 0.217 231 A C 2.609 180.322 177.584 0.214 0.000 1.175 231 A CA 1.698 53.794 52.037 0.098 0.000 0.627 231 A CB -0.986 18.137 19.000 0.205 0.000 0.815 231 A HN 0.487 nan 8.150 nan 0.000 0.443 232 A N -0.874 122.099 122.820 0.256 0.000 1.940 232 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 232 A C 2.009 179.784 177.584 0.319 0.000 1.176 232 A CA 1.688 53.898 52.037 0.289 0.000 0.631 232 A CB -0.727 18.386 19.000 0.189 0.000 0.814 232 A HN 0.767 nan 8.150 nan 0.000 0.446 233 F N 0.725 120.775 119.950 0.167 0.000 2.102 233 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 233 F C 1.832 177.686 175.800 0.089 0.000 1.105 233 F CA 1.735 59.865 58.000 0.216 0.000 1.239 233 F CB -0.457 38.656 39.000 0.189 0.000 0.991 233 F HN 0.138 nan 8.300 nan 0.000 0.474 234 L N -1.101 119.983 121.223 -0.233 0.000 2.131 234 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 234 L C 2.372 178.969 176.870 -0.454 0.000 1.092 234 L CA 1.292 55.835 54.840 -0.495 0.000 0.759 234 L CB -0.794 41.010 42.059 -0.426 0.000 0.903 234 L HN 0.140 nan 8.230 nan 0.000 0.435 235 F N -0.228 119.672 119.950 -0.083 0.000 2.512 235 F HA -0.042 4.485 4.527 -0.000 0.000 0.296 235 F C 1.993 177.748 175.800 -0.075 0.000 1.110 235 F CA 0.038 58.003 58.000 -0.058 0.000 1.446 235 F CB -0.038 38.954 39.000 -0.013 0.000 1.092 235 F HN 0.047 nan 8.300 nan 0.000 0.554 236 S N -0.128 115.613 115.700 0.067 0.000 2.614 236 S HA 0.012 4.482 4.470 -0.000 0.000 0.265 236 S C 0.826 175.351 174.600 -0.125 0.000 1.303 236 S CA -0.670 57.532 58.200 0.004 0.000 1.000 236 S CB 0.804 64.051 63.200 0.078 0.000 0.935 236 S HN 0.107 nan 8.310 nan 0.000 0.551 237 D N 0.769 121.096 120.400 -0.122 0.000 2.348 237 D HA -0.014 4.626 4.640 -0.000 0.000 0.216 237 D C 1.630 177.808 176.300 -0.203 0.000 0.970 237 D CA 0.647 54.560 54.000 -0.145 0.000 0.889 237 D CB -0.194 40.539 40.800 -0.112 0.000 0.912 237 D HN 0.438 nan 8.370 nan 0.000 0.524 238 M N 0.289 119.719 119.600 -0.283 0.000 2.279 238 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 238 M C 1.739 177.937 176.300 -0.171 0.000 1.062 238 M CA 0.941 56.077 55.300 -0.272 0.000 1.099 238 M CB -0.849 31.472 32.600 -0.466 0.000 1.394 238 M HN -0.007 nan 8.290 nan 0.000 0.426 239 S N 0.130 115.545 115.700 -0.475 0.000 2.582 239 S HA 0.096 4.566 4.470 -0.000 0.000 0.234 239 S C 1.433 175.856 174.600 -0.296 0.000 0.961 239 S CA -0.622 57.209 58.200 -0.616 0.000 0.953 239 S CB -0.406 61.974 63.200 -1.368 0.000 0.800 239 S HN 0.567 nan 8.310 nan 0.000 0.471 240 R N 0.694 121.080 120.500 -0.189 0.000 2.241 240 R HA 0.053 4.393 4.340 -0.000 0.000 0.224 240 R C 1.708 177.955 176.300 -0.088 0.000 1.101 240 R CA 1.317 57.341 56.100 -0.127 0.000 0.995 240 R CB -0.985 29.257 30.300 -0.096 0.000 0.870 240 R HN 0.402 nan 8.270 nan 0.000 0.463 241 G N 1.254 110.014 108.800 -0.067 0.000 2.920 241 G HA2 0.138 4.098 3.960 -0.000 0.000 0.208 241 G HA3 0.138 4.098 3.960 -0.000 0.000 0.208 241 G C 0.498 175.374 174.900 -0.040 0.000 1.159 241 G CA -0.228 44.848 45.100 -0.040 0.000 0.784 241 G HN 0.185 nan 8.290 nan 0.000 0.535 242 I N 0.927 121.458 120.570 -0.066 0.000 2.339 242 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 242 I C -0.305 175.763 176.117 -0.081 0.000 0.994 242 I CA -0.265 61.000 61.300 -0.057 0.000 1.191 242 I CB 2.088 40.058 38.000 -0.051 0.000 1.343 242 I HN -0.133 nan 8.210 nan 0.000 0.458 243 T N 3.235 117.750 114.554 -0.064 0.000 2.889 243 T HA 0.541 4.891 4.350 -0.000 0.000 0.315 243 T C 0.419 175.082 174.700 -0.062 0.000 1.291 243 T CA 0.351 62.409 62.100 -0.071 0.000 1.028 243 T CB 1.579 70.407 68.868 -0.066 0.000 1.235 243 T HN 0.951 nan 8.240 nan 0.000 0.491 244 G N 2.102 110.861 108.800 -0.067 0.000 2.155 244 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.257 244 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.257 244 G C -0.066 174.800 174.900 -0.057 0.000 0.983 244 G CA 0.845 45.906 45.100 -0.065 0.000 0.676 244 G HN 0.841 nan 8.290 nan 0.000 0.528 245 E N 0.322 120.488 120.200 -0.056 0.000 2.250 245 E HA 0.567 4.917 4.350 -0.000 0.000 0.269 245 E C -0.052 176.508 176.600 -0.067 0.000 1.018 245 E CA -1.045 55.326 56.400 -0.047 0.000 0.873 245 E CB 0.546 30.228 29.700 -0.029 0.000 1.134 245 E HN 0.270 nan 8.360 nan 0.000 0.403 246 N N 3.707 122.358 118.700 -0.082 0.000 2.524 246 N HA 0.250 4.990 4.740 -0.000 0.000 0.261 246 N C -1.499 173.879 175.510 -0.220 0.000 0.998 246 N CA -0.505 52.448 53.050 -0.162 0.000 0.915 246 N CB 0.451 38.827 38.487 -0.185 0.000 1.187 246 N HN 0.205 nan 8.380 nan 0.000 0.507 247 L N 3.898 125.012 121.223 -0.183 0.000 2.257 247 L HA 0.297 4.637 4.340 -0.000 0.000 0.290 247 L C -0.206 176.534 176.870 -0.216 0.000 1.044 247 L CA -0.444 54.320 54.840 -0.127 0.000 0.810 247 L CB 0.629 42.678 42.059 -0.016 0.000 1.193 247 L HN 0.511 nan 8.230 nan 0.000 0.425 248 H N 2.187 121.148 119.070 -0.180 0.000 2.742 248 H HA 0.360 4.916 4.556 -0.000 0.000 0.302 248 H C -0.420 174.860 175.328 -0.080 0.000 1.069 248 H CA -0.207 55.719 56.048 -0.204 0.000 1.446 248 H CB 0.829 30.237 29.762 -0.591 0.000 1.462 248 H HN 0.268 nan 8.280 nan 0.000 0.499 249 V N 4.439 124.398 119.914 0.075 0.000 2.235 249 V HA 0.124 4.244 4.120 -0.000 0.000 0.266 249 V C -0.183 175.978 176.094 0.113 0.000 1.055 249 V CA -0.395 61.955 62.300 0.084 0.000 0.844 249 V CB 0.359 32.216 31.823 0.056 0.000 1.097 249 V HN 0.956 nan 8.190 nan 0.000 0.453 250 D N 0.368 120.864 120.400 0.159 0.000 2.615 250 D HA 0.060 4.700 4.640 -0.000 0.000 0.274 250 D C 0.521 176.937 176.300 0.193 0.000 1.512 250 D CA 0.262 54.372 54.000 0.182 0.000 0.803 250 D CB 0.377 41.330 40.800 0.254 0.000 1.182 250 D HN 0.249 nan 8.370 nan 0.000 0.473 251 S N -0.531 115.261 115.700 0.153 0.000 3.382 251 S HA -0.064 4.406 4.470 -0.000 0.000 0.293 251 S C 1.483 176.169 174.600 0.143 0.000 1.262 251 S CA 1.519 59.795 58.200 0.127 0.000 0.969 251 S CB -1.661 61.602 63.200 0.106 0.000 1.136 251 S HN 1.530 nan 8.310 nan 0.000 0.635 252 G N -0.513 108.407 108.800 0.201 0.000 2.176 252 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.253 252 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.253 252 G C 0.448 175.369 174.900 0.035 0.000 0.979 252 G CA 0.565 45.733 45.100 0.113 0.000 0.641 252 G HN 0.823 nan 8.290 nan 0.000 0.530 253 F N 2.301 122.272 119.950 0.035 0.000 2.161 253 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 253 F C 2.729 178.484 175.800 -0.076 0.000 1.089 253 F CA 2.402 60.395 58.000 -0.010 0.000 1.282 253 F CB -0.096 38.930 39.000 0.044 0.000 1.010 253 F HN 0.561 nan 8.300 nan 0.000 0.485 254 H N 0.913 120.029 119.070 0.076 0.000 2.492 254 H HA -0.196 4.360 4.556 -0.000 0.000 0.296 254 H C 1.890 177.092 175.328 -0.209 0.000 1.095 254 H CA 1.812 57.786 56.048 -0.122 0.000 1.281 254 H CB -1.532 27.956 29.762 -0.456 0.000 1.374 254 H HN 0.571 nan 8.280 nan 0.000 0.545 255 I N 0.762 120.890 120.570 -0.737 0.000 3.793 255 I HA 0.152 4.322 4.170 -0.000 0.000 0.315 255 I C 0.266 176.169 176.117 -0.356 0.000 1.275 255 I CA 0.073 61.058 61.300 -0.525 0.000 1.214 255 I CB 0.051 37.745 38.000 -0.510 0.000 1.018 255 I HN 0.135 nan 8.210 nan 0.000 0.439 256 T N -2.122 112.187 114.554 -0.408 0.000 2.943 256 T HA 0.762 5.112 4.350 -0.000 0.000 0.284 256 T C 0.563 175.052 174.700 -0.352 0.000 1.015 256 T CA -0.188 61.684 62.100 -0.380 0.000 1.042 256 T CB 2.509 71.083 68.868 -0.491 0.000 1.055 256 T HN 0.135 nan 8.240 nan 0.000 0.500 257 A N 1.619 124.290 122.820 -0.249 0.000 2.127 257 A HA 0.507 4.827 4.320 -0.000 0.000 0.204 257 A C 0.852 178.347 177.584 -0.148 0.000 1.243 257 A CA -0.157 51.777 52.037 -0.172 0.000 0.887 257 A CB 0.123 19.055 19.000 -0.114 0.000 0.933 257 A HN 1.035 nan 8.150 nan 0.000 0.479 258 R N -2.033 118.376 120.500 -0.152 0.000 2.728 258 R HA 0.620 4.960 4.340 -0.000 0.000 0.274 258 R C -1.820 174.425 176.300 -0.091 0.000 1.030 258 R CA -0.836 55.206 56.100 -0.095 0.000 0.876 258 R CB 0.489 30.758 30.300 -0.052 0.000 1.259 258 R HN 0.117 nan 8.270 nan 0.000 0.468 259 L N 1.595 122.791 121.223 -0.045 0.000 2.276 259 L HA 0.360 4.700 4.340 -0.000 0.000 0.286 259 L C 0.452 177.307 176.870 -0.025 0.000 1.061 259 L CA 0.084 54.906 54.840 -0.030 0.000 0.807 259 L CB 1.233 43.295 42.059 0.005 0.000 1.177 259 L HN 0.798 nan 8.230 nan 0.000 0.429 260 E N 0.000 120.182 120.200 -0.030 0.000 2.725 260 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 260 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 260 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440