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 2vzx_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLIKEDMRVK VHMEGNVNGH AFVIEGEGKG KPYEGTQTAN LTVKEGAPLP DATA SEQUENCE FSYDILTTAV XXXNRVFTKY PEDIPDYFKQ SFPEGYSWER TMTFEDKGIC DATA SEQUENCE TIRSDISLEG DCFFQNVRFK GTNFPPNGPV MQKKTLKWEP STEKLHVRDG DATA SEQUENCE LLVGNINMAL LLEGGGHYLC DFKTTYKAKK VVQLPDAHFV DHRIEILGND DATA SEQUENCE SDYNKVKLYE HAVARYSPLP SQVW 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.556 175.510 0.076 0.000 1.280 2 N CA 0.000 53.089 53.050 0.065 0.000 0.885 2 N CB 0.000 38.515 38.487 0.047 0.000 1.341 3 L N 0.773 122.036 121.223 0.067 0.000 2.805 3 L HA 0.453 4.793 4.340 -0.001 0.000 0.237 3 L C -0.146 176.720 176.870 -0.007 0.000 1.252 3 L CA 0.052 54.909 54.840 0.027 0.000 1.064 3 L CB -0.346 41.721 42.059 0.014 0.000 1.361 3 L HN 0.438 nan 8.230 nan 0.000 0.474 4 I N 0.548 121.148 120.570 0.051 0.000 2.382 4 I HA 0.247 4.417 4.170 -0.001 0.000 0.285 4 I C 0.103 176.330 176.117 0.184 0.000 1.007 4 I CA -0.414 60.911 61.300 0.042 0.000 1.142 4 I CB 1.268 39.268 38.000 -0.001 0.000 1.289 4 I HN 0.169 nan 8.210 nan 0.000 0.453 5 K N 4.171 124.650 120.400 0.132 0.000 2.148 5 K HA 0.222 4.542 4.320 -0.001 0.000 0.239 5 K C 1.003 177.772 176.600 0.282 0.000 1.018 5 K CA -0.685 55.713 56.287 0.185 0.000 0.923 5 K CB 1.420 33.974 32.500 0.091 0.000 1.117 5 K HN 0.516 nan 8.250 nan 0.000 0.477 6 E N 0.809 121.158 120.200 0.249 0.000 2.118 6 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 6 E C -0.467 176.259 176.600 0.211 0.000 0.992 6 E CA 1.291 57.850 56.400 0.265 0.000 0.804 6 E CB 0.292 30.078 29.700 0.143 0.000 0.741 6 E HN 0.371 nan 8.360 nan 0.000 0.458 7 D N 0.314 120.810 120.400 0.160 0.000 2.391 7 D HA 0.248 4.888 4.640 -0.001 0.000 0.245 7 D C -0.222 176.170 176.300 0.154 0.000 1.069 7 D CA -0.205 53.887 54.000 0.153 0.000 0.831 7 D CB 1.509 42.375 40.800 0.110 0.000 1.204 7 D HN 0.026 nan 8.370 nan 0.000 0.503 8 M N 1.214 120.949 119.600 0.224 0.000 2.619 8 M HA 0.411 4.891 4.480 -0.001 0.000 0.297 8 M C 0.009 176.480 176.300 0.284 0.000 1.229 8 M CA -0.582 54.857 55.300 0.232 0.000 0.860 8 M CB 2.654 35.438 32.600 0.307 0.000 1.741 8 M HN 0.095 nan 8.290 nan 0.000 0.462 9 R N 0.001 120.631 120.500 0.217 0.000 2.674 9 R HA 0.899 5.239 4.340 -0.001 0.000 0.266 9 R C -1.033 175.453 176.300 0.311 0.000 1.016 9 R CA -0.877 55.347 56.100 0.206 0.000 1.062 9 R CB 1.796 32.169 30.300 0.121 0.000 1.142 9 R HN 0.449 nan 8.270 nan 0.000 0.517 10 V N 1.096 121.157 119.914 0.246 0.000 2.841 10 V HA 0.383 4.503 4.120 -0.001 0.000 0.310 10 V C -0.759 175.473 176.094 0.230 0.000 1.090 10 V CA -0.851 61.620 62.300 0.284 0.000 0.930 10 V CB 2.115 34.061 31.823 0.206 0.000 1.014 10 V HN 0.617 nan 8.190 nan 0.000 0.425 11 K N 2.845 123.418 120.400 0.288 0.000 2.378 11 K HA 0.829 5.149 4.320 -0.001 0.000 0.252 11 K C -1.935 174.845 176.600 0.300 0.000 0.931 11 K CA -0.458 56.019 56.287 0.317 0.000 0.794 11 K CB 2.316 35.055 32.500 0.398 0.000 1.181 11 K HN 0.480 nan 8.250 nan 0.000 0.425 12 V N 3.190 123.250 119.914 0.245 0.000 2.540 12 V HA 0.331 4.451 4.120 -0.001 0.000 0.302 12 V C -1.164 175.064 176.094 0.223 0.000 1.035 12 V CA -0.889 61.491 62.300 0.134 0.000 0.873 12 V CB 1.422 33.315 31.823 0.116 0.000 0.992 12 V HN 0.830 nan 8.190 nan 0.000 0.428 13 H N 4.301 123.375 119.070 0.007 0.000 2.744 13 H HA 0.678 5.234 4.556 -0.001 0.000 0.339 13 H C -0.874 174.465 175.328 0.018 0.000 1.004 13 H CA -0.424 55.681 56.048 0.094 0.000 1.257 13 H CB 1.517 31.429 29.762 0.250 0.000 1.552 13 H HN 0.686 nan 8.280 nan 0.000 0.522 14 M N 4.595 123.968 119.600 -0.379 0.000 2.134 14 M HA 0.352 4.831 4.480 -0.001 0.000 0.310 14 M C -1.301 174.786 176.300 -0.355 0.000 0.966 14 M CA -0.632 54.526 55.300 -0.237 0.000 0.922 14 M CB 1.104 33.685 32.600 -0.031 0.000 1.537 14 M HN 0.563 nan 8.290 nan 0.000 0.424 15 E N 3.454 123.493 120.200 -0.268 0.000 2.146 15 E HA 0.582 4.931 4.350 -0.001 0.000 0.282 15 E C -0.388 175.997 176.600 -0.359 0.000 0.989 15 E CA -0.201 56.045 56.400 -0.258 0.000 0.799 15 E CB 1.918 31.563 29.700 -0.092 0.000 1.088 15 E HN 0.896 nan 8.360 nan 0.000 0.397 16 G N 2.043 110.392 108.800 -0.752 0.000 2.619 16 G HA2 0.499 4.459 3.960 -0.001 0.000 0.296 16 G HA3 0.499 4.459 3.960 -0.001 0.000 0.296 16 G C -0.975 173.405 174.900 -0.866 0.000 1.334 16 G CA -0.735 43.686 45.100 -1.132 0.000 0.934 16 G HN 0.446 nan 8.290 nan 0.000 0.476 17 N N -0.287 118.265 118.700 -0.246 0.000 2.572 17 N HA 0.470 5.210 4.740 -0.001 0.000 0.287 17 N C -1.557 174.106 175.510 0.256 0.000 1.136 17 N CA -0.353 52.743 53.050 0.077 0.000 0.900 17 N CB 2.240 40.737 38.487 0.016 0.000 1.484 17 N HN 0.312 nan 8.380 nan 0.000 0.526 18 V N 3.646 123.742 119.914 0.303 0.000 2.444 18 V HA 0.401 4.521 4.120 -0.001 0.000 0.294 18 V C 0.025 176.175 176.094 0.094 0.000 1.022 18 V CA -0.685 61.656 62.300 0.069 0.000 0.850 18 V CB 1.315 32.768 31.823 -0.617 0.000 0.992 18 V HN 0.875 nan 8.190 nan 0.000 0.426 19 N N 4.175 122.958 118.700 0.140 0.000 2.710 19 N HA -0.224 4.516 4.740 -0.001 0.000 0.249 19 N C 1.146 176.740 175.510 0.140 0.000 1.059 19 N CA 1.900 55.034 53.050 0.139 0.000 0.720 19 N CB -0.979 37.599 38.487 0.152 0.000 0.983 19 N HN 1.433 nan 8.380 nan 0.000 0.544 20 G N -1.785 107.095 108.800 0.133 0.000 2.258 20 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.233 20 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.233 20 G C -0.163 174.830 174.900 0.154 0.000 1.006 20 G CA 0.338 45.509 45.100 0.119 0.000 0.620 20 G HN 0.706 nan 8.290 nan 0.000 0.511 21 H N 1.856 121.020 119.070 0.158 0.000 2.864 21 H HA 0.628 5.184 4.556 -0.001 0.000 0.281 21 H C 0.686 176.210 175.328 0.326 0.000 1.093 21 H CA 0.552 56.739 56.048 0.232 0.000 1.453 21 H CB 0.701 30.638 29.762 0.291 0.000 1.462 21 H HN 0.590 nan 8.280 nan 0.000 0.480 22 A N 5.378 128.212 122.820 0.024 0.000 2.340 22 A HA 0.514 4.834 4.320 -0.001 0.000 0.268 22 A C -0.830 176.925 177.584 0.286 0.000 1.100 22 A CA -0.242 51.843 52.037 0.080 0.000 0.803 22 A CB -0.013 18.966 19.000 -0.034 0.000 1.043 22 A HN 0.700 nan 8.150 nan 0.000 0.488 23 F N -1.135 118.880 119.950 0.109 0.000 2.719 23 F HA 0.641 5.168 4.527 -0.001 0.000 0.309 23 F C -1.463 174.376 175.800 0.066 0.000 1.138 23 F CA -1.234 56.841 58.000 0.124 0.000 0.943 23 F CB 1.011 40.143 39.000 0.220 0.000 1.304 23 F HN 0.356 nan 8.300 nan 0.000 0.445 24 V N 3.151 123.197 119.914 0.220 0.000 2.577 24 V HA 0.566 4.686 4.120 -0.001 0.000 0.303 24 V C -0.567 175.620 176.094 0.154 0.000 1.042 24 V CA -0.623 61.713 62.300 0.061 0.000 0.872 24 V CB 1.821 33.671 31.823 0.046 0.000 0.998 24 V HN 0.757 nan 8.190 nan 0.000 0.423 25 I N 3.744 124.365 120.570 0.085 0.000 2.465 25 I HA 0.512 4.682 4.170 -0.001 0.000 0.291 25 I C -0.151 176.002 176.117 0.059 0.000 1.014 25 I CA -0.436 60.941 61.300 0.127 0.000 1.093 25 I CB 2.237 40.352 38.000 0.191 0.000 1.267 25 I HN 0.600 nan 8.210 nan 0.000 0.431 26 E N 3.356 123.632 120.200 0.126 0.000 2.207 26 E HA 0.728 5.078 4.350 -0.001 0.000 0.270 26 E C -0.484 176.210 176.600 0.157 0.000 0.927 26 E CA -0.748 55.752 56.400 0.167 0.000 0.799 26 E CB 2.567 32.383 29.700 0.194 0.000 1.172 26 E HN 0.761 nan 8.360 nan 0.000 0.404 27 G N 1.545 110.446 108.800 0.168 0.000 2.719 27 G HA2 0.489 4.448 3.960 -0.001 0.000 0.298 27 G HA3 0.489 4.448 3.960 -0.001 0.000 0.298 27 G C -1.492 173.498 174.900 0.149 0.000 1.411 27 G CA -0.729 44.459 45.100 0.147 0.000 0.991 27 G HN 0.443 nan 8.290 nan 0.000 0.509 28 E N 0.294 120.567 120.200 0.120 0.000 2.272 28 E HA 0.822 5.172 4.350 -0.001 0.000 0.269 28 E C 0.112 176.764 176.600 0.087 0.000 0.877 28 E CA -0.757 55.711 56.400 0.113 0.000 0.755 28 E CB 2.033 31.793 29.700 0.099 0.000 1.192 28 E HN 0.933 nan 8.360 nan 0.000 0.422 29 G N 1.180 110.030 108.800 0.083 0.000 2.782 29 G HA2 0.724 4.683 3.960 -0.001 0.000 0.304 29 G HA3 0.724 4.683 3.960 -0.001 0.000 0.304 29 G C -1.505 173.421 174.900 0.044 0.000 1.315 29 G CA -0.809 44.317 45.100 0.044 0.000 0.791 29 G HN 0.769 nan 8.290 nan 0.000 0.519 30 K N -1.809 118.586 120.400 -0.008 0.000 2.575 30 K HA 0.793 5.112 4.320 -0.001 0.000 0.279 30 K C -0.579 175.964 176.600 -0.096 0.000 0.969 30 K CA -0.714 55.583 56.287 0.016 0.000 0.868 30 K CB 1.939 34.472 32.500 0.056 0.000 1.457 30 K HN 1.444 nan 8.250 nan 0.000 0.426 31 G N 0.859 109.660 108.800 0.001 0.000 2.649 31 G HA2 0.471 4.431 3.960 -0.001 0.000 0.290 31 G HA3 0.471 4.431 3.960 -0.001 0.000 0.290 31 G C -1.770 173.331 174.900 0.335 0.000 1.426 31 G CA -1.107 43.962 45.100 -0.051 0.000 0.794 31 G HN 0.375 nan 8.290 nan 0.000 0.483 32 K N 1.576 122.159 120.400 0.304 0.000 2.473 32 K HA 0.299 4.618 4.320 -0.001 0.000 0.246 32 K C -1.965 174.798 176.600 0.271 0.000 1.011 32 K CA -1.680 54.766 56.287 0.265 0.000 0.984 32 K CB 2.847 35.441 32.500 0.156 0.000 1.250 32 K HN 0.078 nan 8.250 nan 0.000 0.454 33 P HA -0.171 nan 4.420 nan 0.000 0.215 33 P C 0.448 177.590 177.300 -0.264 0.000 1.157 33 P CA 1.320 64.238 63.100 -0.303 0.000 0.868 33 P CB 0.086 31.384 31.700 -0.671 0.000 0.788 34 Y N -0.507 119.824 120.300 0.051 0.000 2.583 34 Y HA 0.003 4.553 4.550 -0.001 0.000 0.293 34 Y C 1.921 177.863 175.900 0.070 0.000 1.157 34 Y CA 0.729 58.864 58.100 0.059 0.000 1.315 34 Y CB -0.753 37.736 38.460 0.049 0.000 1.021 34 Y HN 0.110 nan 8.280 nan 0.000 0.536 35 E N -1.122 119.184 120.200 0.177 0.000 2.460 35 E HA 0.195 4.545 4.350 -0.001 0.000 0.200 35 E C 1.454 178.104 176.600 0.084 0.000 1.011 35 E CA 0.424 56.897 56.400 0.122 0.000 0.912 35 E CB 0.442 30.196 29.700 0.089 0.000 0.953 35 E HN 0.394 nan 8.360 nan 0.000 0.494 36 G N 2.496 111.352 108.800 0.093 0.000 2.147 36 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.244 36 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.244 36 G C 0.290 175.196 174.900 0.010 0.000 1.005 36 G CA 0.652 45.811 45.100 0.099 0.000 0.713 36 G HN 0.318 nan 8.290 nan 0.000 0.515 37 T N -2.536 111.980 114.554 -0.062 0.000 2.887 37 T HA 0.803 5.153 4.350 -0.001 0.000 0.288 37 T C -0.635 173.909 174.700 -0.260 0.000 1.021 37 T CA 0.170 62.105 62.100 -0.274 0.000 1.000 37 T CB 2.564 71.261 68.868 -0.286 0.000 1.034 37 T HN 1.408 nan 8.240 nan 0.000 0.467 38 Q N 0.164 119.691 119.800 -0.455 0.000 2.578 38 Q HA 0.657 4.997 4.340 -0.001 0.000 0.284 38 Q C -1.836 173.990 176.000 -0.290 0.000 0.960 38 Q CA -1.054 54.472 55.803 -0.462 0.000 0.809 38 Q CB 1.694 29.882 28.738 -0.916 0.000 1.462 38 Q HN 0.612 nan 8.270 nan 0.000 0.392 39 T N 0.492 114.957 114.554 -0.148 0.000 2.916 39 T HA 0.840 5.190 4.350 -0.001 0.000 0.298 39 T C -1.454 173.237 174.700 -0.015 0.000 1.031 39 T CA -0.300 61.801 62.100 0.002 0.000 0.993 39 T CB 1.664 70.597 68.868 0.108 0.000 1.045 39 T HN 0.794 nan 8.240 nan 0.000 0.454 40 A N 3.018 125.854 122.820 0.027 0.000 2.435 40 A HA 0.810 5.129 4.320 -0.001 0.000 0.304 40 A C -0.896 176.726 177.584 0.063 0.000 1.064 40 A CA -0.943 51.120 52.037 0.042 0.000 0.727 40 A CB 1.120 20.150 19.000 0.051 0.000 1.284 40 A HN 0.701 nan 8.150 nan 0.000 0.415 41 N N 1.540 120.277 118.700 0.062 0.000 2.425 41 N HA 0.535 5.275 4.740 -0.001 0.000 0.268 41 N C -1.186 174.372 175.510 0.080 0.000 0.991 41 N CA -0.068 53.017 53.050 0.058 0.000 0.931 41 N CB 1.522 40.034 38.487 0.042 0.000 1.130 41 N HN 0.559 nan 8.380 nan 0.000 0.493 42 L N 1.173 122.448 121.223 0.086 0.000 2.334 42 L HA 0.579 4.919 4.340 -0.001 0.000 0.273 42 L C 0.155 177.086 176.870 0.101 0.000 1.013 42 L CA -0.548 54.369 54.840 0.128 0.000 0.816 42 L CB 1.918 44.107 42.059 0.217 0.000 1.278 42 L HN 0.300 nan 8.230 nan 0.000 0.431 43 T N 1.041 115.668 114.554 0.122 0.000 2.937 43 T HA 0.299 4.649 4.350 -0.001 0.000 0.297 43 T C -0.411 174.367 174.700 0.131 0.000 0.991 43 T CA -0.469 61.692 62.100 0.100 0.000 0.990 43 T CB 1.900 70.817 68.868 0.081 0.000 0.991 43 T HN 0.156 nan 8.240 nan 0.000 0.440 44 V N 5.257 125.249 119.914 0.131 0.000 2.421 44 V HA 0.114 4.234 4.120 -0.001 0.000 0.271 44 V C 1.244 177.411 176.094 0.122 0.000 1.031 44 V CA 0.141 62.528 62.300 0.145 0.000 1.032 44 V CB 0.424 32.320 31.823 0.122 0.000 1.009 44 V HN 0.744 nan 8.190 nan 0.000 0.477 45 K N 3.151 123.632 120.400 0.135 0.000 2.284 45 K HA 0.259 4.579 4.320 -0.001 0.000 0.198 45 K C 0.483 177.152 176.600 0.115 0.000 1.048 45 K CA 0.536 56.893 56.287 0.116 0.000 0.987 45 K CB 0.645 33.218 32.500 0.123 0.000 0.800 45 K HN 0.696 nan 8.250 nan 0.000 0.486 46 E N -1.300 118.985 120.200 0.142 0.000 2.340 46 E HA 0.430 4.780 4.350 -0.001 0.000 0.273 46 E C -0.230 176.494 176.600 0.206 0.000 0.891 46 E CA -0.227 56.257 56.400 0.140 0.000 0.757 46 E CB 2.117 31.887 29.700 0.116 0.000 1.231 46 E HN 0.160 nan 8.360 nan 0.000 0.439 47 G N 0.918 109.835 108.800 0.194 0.000 2.175 47 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.244 47 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.244 47 G C 0.294 175.368 174.900 0.291 0.000 0.982 47 G CA -0.072 45.219 45.100 0.319 0.000 0.641 47 G HN 0.731 nan 8.290 nan 0.000 0.527 48 A N 1.250 124.163 122.820 0.156 0.000 2.488 48 A HA 0.628 4.948 4.320 -0.001 0.000 0.249 48 A C -0.847 176.778 177.584 0.069 0.000 1.083 48 A CA -0.104 51.980 52.037 0.078 0.000 0.768 48 A CB 0.156 19.191 19.000 0.057 0.000 1.017 48 A HN 0.420 nan 8.150 nan 0.000 0.496 49 P HA 0.456 nan 4.420 nan 0.000 0.290 49 P C -0.808 176.392 177.300 -0.167 0.000 1.275 49 P CA -0.594 62.475 63.100 -0.053 0.000 0.841 49 P CB 0.883 32.550 31.700 -0.056 0.000 1.042 50 L N 4.438 125.480 121.223 -0.301 0.000 2.462 50 L HA 0.128 4.468 4.340 -0.001 0.000 0.272 50 L C -1.224 175.265 176.870 -0.635 0.000 1.166 50 L CA -1.172 53.271 54.840 -0.662 0.000 0.880 50 L CB 0.197 41.625 42.059 -1.051 0.000 1.142 50 L HN 0.309 nan 8.230 nan 0.000 0.473 51 P HA 0.086 nan 4.420 nan 0.000 0.253 51 P C -0.746 176.427 177.300 -0.211 0.000 1.459 51 P CA 0.141 63.048 63.100 -0.322 0.000 0.908 51 P CB -0.218 31.348 31.700 -0.223 0.000 1.470 52 F N -3.033 116.722 119.950 -0.326 0.000 2.629 52 F HA 0.649 5.176 4.527 -0.001 0.000 0.316 52 F C 0.113 175.689 175.800 -0.373 0.000 1.081 52 F CA -1.951 55.839 58.000 -0.350 0.000 0.954 52 F CB 0.507 39.280 39.000 -0.378 0.000 1.337 52 F HN -0.341 nan 8.300 nan 0.000 0.474 53 S N 1.341 116.921 115.700 -0.200 0.000 2.596 53 S HA -0.066 4.404 4.470 -0.001 0.000 0.298 53 S C 0.737 175.203 174.600 -0.224 0.000 1.255 53 S CA -0.147 57.883 58.200 -0.284 0.000 1.083 53 S CB -0.360 62.677 63.200 -0.270 0.000 0.837 53 S HN 0.750 nan 8.310 nan 0.000 0.499 54 Y N 4.089 124.079 120.300 -0.516 0.000 2.333 54 Y HA -0.131 4.418 4.550 -0.001 0.000 0.290 54 Y C 1.818 177.649 175.900 -0.116 0.000 1.144 54 Y CA 2.075 59.950 58.100 -0.374 0.000 1.228 54 Y CB -0.045 38.137 38.460 -0.463 0.000 0.985 54 Y HN 0.742 nan 8.280 nan 0.000 0.542 55 D N 0.400 120.806 120.400 0.010 0.000 2.221 55 D HA -0.223 4.417 4.640 -0.001 0.000 0.204 55 D C 2.130 178.646 176.300 0.360 0.000 0.982 55 D CA 1.821 55.887 54.000 0.111 0.000 0.857 55 D CB -0.487 40.189 40.800 -0.207 0.000 0.934 55 D HN 0.679 nan 8.370 nan 0.000 0.475 56 I N -2.158 118.561 120.570 0.249 0.000 2.614 56 I HA -0.139 4.030 4.170 -0.001 0.000 0.258 56 I C 1.874 178.227 176.117 0.394 0.000 1.189 56 I CA 0.924 62.531 61.300 0.511 0.000 1.462 56 I CB -0.281 37.937 38.000 0.363 0.000 1.092 56 I HN -0.087 nan 8.210 nan 0.000 0.442 57 L N 1.218 122.454 121.223 0.022 0.000 2.354 57 L HA -0.004 4.336 4.340 -0.001 0.000 0.212 57 L C 2.887 179.799 176.870 0.071 0.000 1.091 57 L CA 1.176 55.874 54.840 -0.236 0.000 0.828 57 L CB -0.860 40.834 42.059 -0.608 0.000 0.973 57 L HN 0.404 nan 8.230 nan 0.000 0.461 58 T N -2.889 111.804 114.554 0.232 0.000 2.746 58 T HA -0.213 4.136 4.350 -0.001 0.000 0.267 58 T C 1.873 176.728 174.700 0.258 0.000 1.039 58 T CA 1.845 64.124 62.100 0.299 0.000 1.142 58 T CB -0.959 68.157 68.868 0.414 0.000 0.866 58 T HN 0.422 nan 8.240 nan 0.000 0.444 59 T N -0.477 114.231 114.554 0.255 0.000 3.098 59 T HA 0.370 4.720 4.350 -0.001 0.000 0.266 59 T C 2.051 176.885 174.700 0.222 0.000 1.145 59 T CA 0.680 62.867 62.100 0.144 0.000 1.092 59 T CB -0.525 68.375 68.868 0.053 0.000 0.908 59 T HN 0.549 nan 8.240 nan 0.000 0.526 60 A N 0.855 123.883 122.820 0.348 0.000 2.021 60 A HA 0.466 4.786 4.320 -0.001 0.000 0.216 60 A C 1.334 179.162 177.584 0.407 0.000 1.163 60 A CA 0.072 52.414 52.037 0.509 0.000 0.676 60 A CB -0.270 19.081 19.000 0.584 0.000 0.818 60 A HN 0.427 nan 8.150 nan 0.000 0.453 66 R N 1.335 121.753 120.500 -0.136 0.000 2.339 66 R HA 0.074 4.414 4.340 -0.001 0.000 0.199 66 R C 1.148 177.119 176.300 -0.547 0.000 1.018 66 R CA 0.275 55.973 56.100 -0.670 0.000 1.036 66 R CB -0.221 28.917 30.300 -1.937 0.000 0.899 66 R HN 0.390 nan 8.270 nan 0.000 0.473 67 V N 0.165 119.906 119.914 -0.289 0.000 2.392 67 V HA -0.201 3.918 4.120 -0.001 0.000 0.249 67 V C 1.036 176.808 176.094 -0.536 0.000 1.059 67 V CA 1.377 63.419 62.300 -0.430 0.000 1.051 67 V CB -0.503 30.774 31.823 -0.909 0.000 0.658 67 V HN 0.088 nan 8.190 nan 0.000 0.455 68 F N 1.121 120.937 119.950 -0.223 0.000 2.626 68 F HA 0.373 4.899 4.527 -0.001 0.000 0.353 68 F C 0.512 176.237 175.800 -0.125 0.000 1.230 68 F CA 0.224 58.125 58.000 -0.165 0.000 1.298 68 F CB -0.450 38.461 39.000 -0.148 0.000 1.670 68 F HN -0.050 nan 8.300 nan 0.000 0.633 69 T N 0.574 115.134 114.554 0.010 0.000 2.952 69 T HA 0.184 4.534 4.350 -0.001 0.000 0.305 69 T C -0.601 174.155 174.700 0.092 0.000 1.064 69 T CA -1.085 61.033 62.100 0.030 0.000 1.008 69 T CB 2.040 70.932 68.868 0.040 0.000 1.078 69 T HN 0.168 nan 8.240 nan 0.000 0.459 70 K N 2.984 123.408 120.400 0.040 0.000 2.292 70 K HA 0.227 4.546 4.320 -0.001 0.000 0.290 70 K C -1.237 175.348 176.600 -0.025 0.000 1.083 70 K CA -0.225 56.102 56.287 0.066 0.000 0.918 70 K CB 0.163 32.706 32.500 0.073 0.000 1.089 70 K HN 0.595 nan 8.250 nan 0.000 0.473 71 Y N 5.538 125.851 120.300 0.021 0.000 2.335 71 Y HA 0.222 4.772 4.550 -0.000 0.000 0.339 71 Y C -1.523 174.376 175.900 -0.001 0.000 0.987 71 Y CA -1.875 56.218 58.100 -0.011 0.000 1.140 71 Y CB 0.960 39.411 38.460 -0.015 0.000 1.173 71 Y HN 0.614 nan 8.280 nan 0.000 0.486 72 P HA -0.009 nan 4.420 nan 0.000 0.270 72 P C 0.398 177.746 177.300 0.079 0.000 1.223 72 P CA -0.055 63.070 63.100 0.042 0.000 0.785 72 P CB 1.037 32.727 31.700 -0.016 0.000 0.923 73 E N 0.586 120.828 120.200 0.071 0.000 2.171 73 E HA -0.228 4.122 4.350 -0.001 0.000 0.197 73 E C 0.723 177.362 176.600 0.066 0.000 0.997 73 E CA 1.484 57.924 56.400 0.067 0.000 0.810 73 E CB 0.014 29.746 29.700 0.054 0.000 0.738 73 E HN 0.525 nan 8.360 nan 0.000 0.467 74 D N -0.492 119.955 120.400 0.078 0.000 2.358 74 D HA 0.039 4.679 4.640 -0.001 0.000 0.224 74 D C 0.104 176.471 176.300 0.111 0.000 1.123 74 D CA 0.011 54.075 54.000 0.108 0.000 0.833 74 D CB -0.152 40.742 40.800 0.157 0.000 0.946 74 D HN 0.138 nan 8.370 nan 0.000 0.505 75 I N 0.718 121.306 120.570 0.030 0.000 2.439 75 I HA 0.266 4.436 4.170 -0.001 0.000 0.285 75 I C -2.547 173.558 176.117 -0.021 0.000 1.021 75 I CA -2.451 58.821 61.300 -0.047 0.000 1.091 75 I CB 2.243 40.090 38.000 -0.256 0.000 1.242 75 I HN -0.388 nan 8.210 nan 0.000 0.439 76 P HA -0.046 nan 4.420 nan 0.000 0.264 76 P C -0.699 176.403 177.300 -0.329 0.000 1.193 76 P CA 0.083 63.104 63.100 -0.132 0.000 0.763 76 P CB 0.478 32.125 31.700 -0.089 0.000 0.810 77 D N 2.578 122.730 120.400 -0.413 0.000 2.456 77 D HA 0.015 4.655 4.640 -0.001 0.000 0.219 77 D C 0.696 176.685 176.300 -0.518 0.000 1.126 77 D CA -0.438 53.102 54.000 -0.767 0.000 0.890 77 D CB -0.008 40.480 40.800 -0.520 0.000 1.025 77 D HN 0.330 nan 8.370 nan 0.000 0.511 78 Y N 3.902 123.740 120.300 -0.770 0.000 2.207 78 Y HA -0.253 4.298 4.550 0.001 0.000 0.287 78 Y C 1.077 176.485 175.900 -0.820 0.000 1.156 78 Y CA 1.812 59.427 58.100 -0.808 0.000 1.182 78 Y CB -0.056 37.753 38.460 -1.086 0.000 0.979 78 Y HN 0.344 nan 8.280 nan 0.000 0.521 79 F N -0.102 119.643 119.950 -0.342 0.000 2.118 79 F HA -0.033 4.493 4.527 -0.002 0.000 0.293 79 F C 2.270 177.989 175.800 -0.136 0.000 1.102 79 F CA 1.281 59.029 58.000 -0.420 0.000 1.247 79 F CB -0.736 37.997 39.000 -0.445 0.000 1.017 79 F HN -0.236 nan 8.300 nan 0.000 0.475 80 K N 0.326 120.752 120.400 0.044 0.000 2.057 80 K HA -0.198 4.121 4.320 -0.001 0.000 0.207 80 K C 2.005 178.677 176.600 0.120 0.000 1.049 80 K CA 1.438 57.788 56.287 0.106 0.000 0.931 80 K CB -0.455 32.027 32.500 -0.030 0.000 0.714 80 K HN 0.385 nan 8.250 nan 0.000 0.440 81 Q N 0.491 120.250 119.800 -0.068 0.000 2.234 81 Q HA -0.145 4.194 4.340 -0.001 0.000 0.206 81 Q C 2.118 178.039 176.000 -0.132 0.000 0.980 81 Q CA 1.768 57.505 55.803 -0.110 0.000 0.869 81 Q CB -0.113 28.495 28.738 -0.216 0.000 0.912 81 Q HN 0.374 nan 8.270 nan 0.000 0.436 82 S N -0.551 115.018 115.700 -0.217 0.000 2.481 82 S HA -0.047 4.422 4.470 -0.001 0.000 0.231 82 S C 0.445 174.848 174.600 -0.329 0.000 0.996 82 S CA 0.077 58.065 58.200 -0.353 0.000 0.942 82 S CB -0.145 62.753 63.200 -0.503 0.000 0.768 82 S HN 0.096 nan 8.310 nan 0.000 0.520 83 F N 2.603 122.572 119.950 0.031 0.000 2.370 83 F HA 0.413 4.939 4.527 -0.001 0.000 0.324 83 F C -0.973 174.846 175.800 0.032 0.000 1.116 83 F CA -2.272 55.774 58.000 0.076 0.000 1.123 83 F CB 0.541 39.627 39.000 0.142 0.000 1.238 83 F HN -0.099 nan 8.300 nan 0.000 0.536 84 P HA -0.076 nan 4.420 nan 0.000 0.229 84 P C 0.641 178.054 177.300 0.188 0.000 1.160 84 P CA 1.110 64.371 63.100 0.267 0.000 0.777 84 P CB 0.224 32.009 31.700 0.142 0.000 0.814 85 E N 0.243 120.455 120.200 0.021 0.000 2.110 85 E HA 0.098 4.448 4.350 -0.001 0.000 0.193 85 E C 1.452 177.958 176.600 -0.157 0.000 0.988 85 E CA 1.282 57.654 56.400 -0.046 0.000 0.804 85 E CB -0.795 28.864 29.700 -0.068 0.000 0.745 85 E HN 0.351 nan 8.360 nan 0.000 0.458 86 G N -0.552 107.928 108.800 -0.532 0.000 2.568 86 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.222 86 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.222 86 G C -0.770 173.942 174.900 -0.313 0.000 1.321 86 G CA -0.298 44.270 45.100 -0.886 0.000 0.893 86 G HN 0.407 nan 8.290 nan 0.000 0.569 87 Y N -1.866 118.282 120.300 -0.252 0.000 2.713 87 Y HA 0.825 5.375 4.550 -0.001 0.000 0.335 87 Y C -0.118 175.840 175.900 0.096 0.000 1.222 87 Y CA -0.282 57.796 58.100 -0.037 0.000 1.061 87 Y CB 0.815 39.303 38.460 0.047 0.000 1.314 87 Y HN 1.953 nan 8.280 nan 0.000 0.453 88 S N 1.007 116.783 115.700 0.127 0.000 2.667 88 S HA 0.866 5.335 4.470 -0.001 0.000 0.292 88 S C -1.519 173.258 174.600 0.294 0.000 1.126 88 S CA -0.562 57.631 58.200 -0.013 0.000 0.881 88 S CB 2.323 65.496 63.200 -0.046 0.000 1.132 88 S HN 1.520 nan 8.310 nan 0.000 0.492 89 W N -0.220 121.113 121.300 0.055 0.000 3.118 89 W HA 0.748 5.409 4.660 0.002 0.000 0.328 89 W C -1.778 174.695 176.519 -0.078 0.000 1.239 89 W CA -0.690 56.672 57.345 0.028 0.000 1.176 89 W CB 1.004 30.517 29.460 0.088 0.000 1.433 89 W HN 0.748 nan 8.180 nan 0.000 0.562 90 E N 2.275 122.646 120.200 0.286 0.000 2.263 90 E HA 0.387 4.736 4.350 -0.001 0.000 0.268 90 E C -1.233 175.438 176.600 0.118 0.000 0.884 90 E CA -0.856 55.624 56.400 0.135 0.000 0.766 90 E CB 3.531 33.234 29.700 0.005 0.000 1.196 90 E HN 0.411 nan 8.360 nan 0.000 0.416 91 R N 1.702 122.277 120.500 0.125 0.000 2.686 91 R HA 0.498 4.838 4.340 -0.001 0.000 0.283 91 R C -1.272 174.935 176.300 -0.155 0.000 0.978 91 R CA -0.342 55.723 56.100 -0.058 0.000 0.897 91 R CB 1.916 32.160 30.300 -0.093 0.000 1.192 91 R HN 0.387 nan 8.270 nan 0.000 0.457 92 T N 4.622 119.047 114.554 -0.214 0.000 2.797 92 T HA 0.403 4.753 4.350 -0.001 0.000 0.279 92 T C -0.272 174.223 174.700 -0.342 0.000 0.991 92 T CA -0.540 61.421 62.100 -0.232 0.000 0.979 92 T CB 1.168 69.941 68.868 -0.159 0.000 0.943 92 T HN 0.440 nan 8.240 nan 0.000 0.444 93 M N 2.963 122.341 119.600 -0.370 0.000 2.066 93 M HA 0.302 4.782 4.480 -0.001 0.000 0.340 93 M C -0.299 175.813 176.300 -0.314 0.000 1.053 93 M CA -0.472 54.548 55.300 -0.468 0.000 0.983 93 M CB 1.148 33.451 32.600 -0.496 0.000 1.520 93 M HN 0.436 nan 8.290 nan 0.000 0.428 94 T N 3.958 118.342 114.554 -0.284 0.000 2.853 94 T HA 0.477 4.826 4.350 -0.001 0.000 0.317 94 T C -0.459 174.131 174.700 -0.183 0.000 1.059 94 T CA -0.308 61.696 62.100 -0.159 0.000 0.954 94 T CB -0.058 68.754 68.868 -0.093 0.000 0.994 94 T HN 0.227 nan 8.240 nan 0.000 0.479 95 F N 2.230 122.187 119.950 0.012 0.000 2.389 95 F HA 0.219 4.746 4.527 0.001 0.000 0.337 95 F C 1.950 177.734 175.800 -0.027 0.000 1.112 95 F CA -1.032 56.956 58.000 -0.021 0.000 1.192 95 F CB 0.867 39.925 39.000 0.096 0.000 1.185 95 F HN 0.629 nan 8.300 nan 0.000 0.552 96 E N -0.159 120.104 120.200 0.106 0.000 2.331 96 E HA -0.225 4.124 4.350 -0.001 0.000 0.199 96 E C 0.340 177.045 176.600 0.175 0.000 1.008 96 E CA 1.545 58.010 56.400 0.107 0.000 0.843 96 E CB -0.398 29.353 29.700 0.085 0.000 0.761 96 E HN 0.644 nan 8.360 nan 0.000 0.507 97 D N 0.356 120.925 120.400 0.281 0.000 2.525 97 D HA 0.124 4.764 4.640 -0.001 0.000 0.229 97 D C -0.070 176.334 176.300 0.173 0.000 1.202 97 D CA -0.464 53.683 54.000 0.246 0.000 0.828 97 D CB 0.192 41.182 40.800 0.318 0.000 1.008 97 D HN 0.210 nan 8.370 nan 0.000 0.493 98 K N -1.460 119.022 120.400 0.136 0.000 3.553 98 K HA -0.096 4.224 4.320 -0.001 0.000 0.303 98 K C 0.895 177.474 176.600 -0.035 0.000 1.327 98 K CA 0.802 57.119 56.287 0.050 0.000 0.983 98 K CB -1.766 30.750 32.500 0.027 0.000 1.275 98 K HN 0.382 nan 8.250 nan 0.000 0.453 99 G N 1.035 109.812 108.800 -0.038 0.000 2.432 99 G HA2 0.414 4.373 3.960 -0.001 0.000 0.239 99 G HA3 0.414 4.373 3.960 -0.001 0.000 0.239 99 G C -0.208 174.540 174.900 -0.254 0.000 1.291 99 G CA 0.007 44.765 45.100 -0.569 0.000 0.863 99 G HN 0.198 nan 8.290 nan 0.000 0.560 100 I N 0.609 120.903 120.570 -0.459 0.000 2.607 100 I HA 0.237 4.406 4.170 -0.001 0.000 0.290 100 I C -0.591 175.460 176.117 -0.111 0.000 1.129 100 I CA -0.646 60.572 61.300 -0.136 0.000 1.042 100 I CB 2.367 40.290 38.000 -0.129 0.000 1.242 100 I HN 0.390 nan 8.210 nan 0.000 0.421 101 C N 3.144 122.438 119.300 -0.009 0.000 2.456 101 C HA 0.817 5.276 4.460 -0.001 0.000 0.325 101 C C 0.252 175.075 174.990 -0.279 0.000 1.217 101 C CA -0.544 58.387 59.018 -0.144 0.000 1.687 101 C CB 1.545 29.233 27.740 -0.086 0.000 2.270 101 C HN 0.787 nan 8.230 nan 0.000 0.499 102 T N 0.337 114.678 114.554 -0.355 0.000 2.841 102 T HA 0.812 5.162 4.350 -0.001 0.000 0.285 102 T C -1.007 173.485 174.700 -0.347 0.000 0.991 102 T CA -0.387 61.543 62.100 -0.284 0.000 0.966 102 T CB 0.651 69.407 68.868 -0.186 0.000 0.962 102 T HN 0.373 nan 8.240 nan 0.000 0.438 103 I N 1.988 122.405 120.570 -0.254 0.000 2.647 103 I HA 0.619 4.788 4.170 -0.001 0.000 0.295 103 I C -0.038 175.960 176.117 -0.198 0.000 1.078 103 I CA -1.008 60.161 61.300 -0.219 0.000 1.048 103 I CB 2.438 40.401 38.000 -0.062 0.000 1.239 103 I HN 0.568 nan 8.210 nan 0.000 0.421 104 R N 2.770 123.085 120.500 -0.309 0.000 2.561 104 R HA 0.785 5.125 4.340 -0.001 0.000 0.297 104 R C -1.086 174.844 176.300 -0.617 0.000 0.969 104 R CA -0.751 55.104 56.100 -0.408 0.000 0.879 104 R CB 2.272 32.429 30.300 -0.239 0.000 1.178 104 R HN 0.641 nan 8.270 nan 0.000 0.445 105 S N 1.237 116.361 115.700 -0.960 0.000 2.571 105 S HA 0.210 4.679 4.470 -0.001 0.000 0.284 105 S C -1.521 172.677 174.600 -0.669 0.000 1.128 105 S CA -0.778 56.859 58.200 -0.939 0.000 0.970 105 S CB 1.366 63.670 63.200 -1.494 0.000 1.039 105 S HN 0.597 nan 8.310 nan 0.000 0.485 106 D N 4.260 124.412 120.400 -0.413 0.000 2.256 106 D HA 0.322 4.962 4.640 -0.001 0.000 0.240 106 D C -0.696 175.460 176.300 -0.241 0.000 1.062 106 D CA -0.382 53.450 54.000 -0.279 0.000 0.832 106 D CB 0.800 41.513 40.800 -0.145 0.000 1.135 106 D HN 0.439 nan 8.370 nan 0.000 0.484 107 I N 3.682 124.107 120.570 -0.242 0.000 2.359 107 I HA 0.137 4.307 4.170 -0.001 0.000 0.284 107 I C 0.570 176.808 176.117 0.202 0.000 1.018 107 I CA -0.572 60.689 61.300 -0.064 0.000 1.173 107 I CB 0.530 38.364 38.000 -0.277 0.000 1.326 107 I HN 0.248 nan 8.210 nan 0.000 0.462 108 S N 6.670 122.571 115.700 0.336 0.000 2.689 108 S HA 0.859 5.329 4.470 -0.001 0.000 0.306 108 S C -0.827 174.074 174.600 0.501 0.000 1.104 108 S CA -0.821 57.627 58.200 0.413 0.000 0.973 108 S CB 2.865 66.238 63.200 0.289 0.000 1.121 108 S HN 0.418 nan 8.310 nan 0.000 0.523 109 L N 0.681 122.129 121.223 0.375 0.000 2.409 109 L HA 0.651 4.991 4.340 -0.001 0.000 0.272 109 L C -0.931 175.964 176.870 0.042 0.000 0.980 109 L CA -0.172 54.725 54.840 0.094 0.000 0.826 109 L CB 1.726 43.749 42.059 -0.060 0.000 1.268 109 L HN 0.991 nan 8.230 nan 0.000 0.407 110 E N 4.137 124.322 120.200 -0.024 0.000 2.244 110 E HA 0.559 4.909 4.350 -0.001 0.000 0.260 110 E C 0.389 176.948 176.600 -0.067 0.000 0.884 110 E CA 0.119 56.505 56.400 -0.023 0.000 0.777 110 E CB 1.226 30.924 29.700 -0.003 0.000 1.197 110 E HN 0.988 nan 8.360 nan 0.000 0.416 111 G N 5.041 113.803 108.800 -0.064 0.000 2.622 111 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.307 111 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.307 111 G C 0.428 175.250 174.900 -0.130 0.000 1.226 111 G CA 0.631 45.689 45.100 -0.071 0.000 0.997 111 G HN 0.775 nan 8.290 nan 0.000 0.551 112 D N -0.173 120.159 120.400 -0.112 0.000 2.342 112 D HA 0.293 4.933 4.640 -0.001 0.000 0.221 112 D C 0.558 176.745 176.300 -0.190 0.000 1.101 112 D CA 0.541 54.452 54.000 -0.148 0.000 0.837 112 D CB -0.304 40.463 40.800 -0.056 0.000 0.938 112 D HN 0.698 nan 8.370 nan 0.000 0.508 113 C N 1.181 120.365 119.300 -0.194 0.000 2.322 113 C HA 0.564 5.024 4.460 -0.001 0.000 0.324 113 C C -0.646 174.277 174.990 -0.112 0.000 1.249 113 C CA -1.076 57.890 59.018 -0.086 0.000 1.453 113 C CB -1.167 26.592 27.740 0.032 0.000 2.145 113 C HN 0.136 nan 8.230 nan 0.000 0.466 114 F N 5.254 125.282 119.950 0.131 0.000 2.495 114 F HA 0.359 4.886 4.527 0.000 0.000 0.365 114 F C 0.135 176.090 175.800 0.259 0.000 1.090 114 F CA 0.011 58.111 58.000 0.167 0.000 1.235 114 F CB 0.358 39.453 39.000 0.158 0.000 1.119 114 F HN 0.595 nan 8.300 nan 0.000 0.562 115 F N 4.060 124.177 119.950 0.278 0.000 2.411 115 F HA 0.401 4.928 4.527 0.000 0.000 0.352 115 F C -0.614 175.303 175.800 0.195 0.000 1.123 115 F CA -0.898 57.221 58.000 0.198 0.000 1.044 115 F CB 0.844 39.919 39.000 0.125 0.000 1.135 115 F HN 0.437 nan 8.300 nan 0.000 0.461 116 Q N 4.987 124.503 119.800 -0.473 0.000 2.394 116 Q HA 0.254 4.594 4.340 -0.001 0.000 0.259 116 Q C -0.958 174.611 176.000 -0.718 0.000 1.021 116 Q CA -0.724 54.827 55.803 -0.420 0.000 0.805 116 Q CB 1.040 29.729 28.738 -0.083 0.000 1.226 116 Q HN 0.445 nan 8.270 nan 0.000 0.476 117 N N 2.581 120.868 118.700 -0.688 0.000 2.485 117 N HA 0.278 5.018 4.740 -0.001 0.000 0.243 117 N C -1.436 173.919 175.510 -0.258 0.000 0.987 117 N CA -0.210 52.571 53.050 -0.447 0.000 0.940 117 N CB 1.228 39.566 38.487 -0.248 0.000 1.122 117 N HN 0.257 nan 8.380 nan 0.000 0.509 118 V N 3.965 123.775 119.914 -0.173 0.000 2.555 118 V HA 0.564 4.683 4.120 -0.001 0.000 0.302 118 V C 0.189 176.225 176.094 -0.097 0.000 1.038 118 V CA -0.880 61.319 62.300 -0.168 0.000 0.887 118 V CB 1.827 33.603 31.823 -0.079 0.000 0.991 118 V HN 0.425 nan 8.190 nan 0.000 0.434 119 R N 3.414 123.846 120.500 -0.114 0.000 2.409 119 R HA 0.547 4.887 4.340 -0.001 0.000 0.313 119 R C -1.601 174.685 176.300 -0.025 0.000 0.953 119 R CA -0.359 55.698 56.100 -0.072 0.000 0.849 119 R CB 2.231 32.475 30.300 -0.094 0.000 1.171 119 R HN 0.681 nan 8.270 nan 0.000 0.458 120 F N 2.469 122.346 119.950 -0.122 0.000 2.467 120 F HA 0.417 4.943 4.527 -0.001 0.000 0.336 120 F C -0.538 175.233 175.800 -0.049 0.000 1.123 120 F CA -0.808 57.166 58.000 -0.044 0.000 0.964 120 F CB 1.534 40.565 39.000 0.053 0.000 1.136 120 F HN 0.196 nan 8.300 nan 0.000 0.447 121 K N 3.829 124.117 120.400 -0.188 0.000 2.507 121 K HA 0.699 5.019 4.320 -0.001 0.000 0.252 121 K C -0.934 175.621 176.600 -0.076 0.000 0.943 121 K CA -0.533 55.726 56.287 -0.047 0.000 0.808 121 K CB 1.883 34.327 32.500 -0.094 0.000 1.142 121 K HN 0.741 nan 8.250 nan 0.000 0.426 122 G N 1.717 110.611 108.800 0.158 0.000 2.566 122 G HA2 0.633 4.592 3.960 -0.001 0.000 0.311 122 G HA3 0.633 4.592 3.960 -0.001 0.000 0.311 122 G C -1.019 173.953 174.900 0.119 0.000 1.322 122 G CA -0.558 44.674 45.100 0.219 0.000 0.969 122 G HN 0.661 nan 8.290 nan 0.000 0.490 123 T N -1.076 113.432 114.554 -0.077 0.000 2.787 123 T HA 0.529 4.879 4.350 -0.001 0.000 0.297 123 T C 0.359 174.893 174.700 -0.277 0.000 1.221 123 T CA -0.448 61.598 62.100 -0.090 0.000 1.006 123 T CB 1.773 70.604 68.868 -0.062 0.000 1.328 123 T HN 1.002 nan 8.240 nan 0.000 0.509 124 N N -1.123 117.497 118.700 -0.135 0.000 2.800 124 N HA -0.156 4.583 4.740 -0.001 0.000 0.250 124 N C -1.044 174.379 175.510 -0.145 0.000 1.078 124 N CA 0.445 53.418 53.050 -0.129 0.000 0.804 124 N CB -1.869 36.534 38.487 -0.139 0.000 1.135 124 N HN 0.618 nan 8.380 nan 0.000 0.565 125 F N 1.145 121.099 119.950 0.007 0.000 2.504 125 F HA 0.287 4.813 4.527 -0.001 0.000 0.369 125 F C -1.277 174.512 175.800 -0.018 0.000 1.082 125 F CA -1.580 56.408 58.000 -0.019 0.000 1.216 125 F CB 0.123 39.080 39.000 -0.071 0.000 1.108 125 F HN -0.042 nan 8.300 nan 0.000 0.554 126 P HA 0.007 nan 4.420 nan 0.000 0.264 126 P C -2.042 175.292 177.300 0.058 0.000 1.193 126 P CA -0.744 62.407 63.100 0.085 0.000 0.763 126 P CB 0.375 32.115 31.700 0.066 0.000 0.810 127 P HA -0.108 nan 4.420 nan 0.000 0.218 127 P C 0.272 177.565 177.300 -0.011 0.000 1.149 127 P CA 1.508 64.620 63.100 0.019 0.000 0.817 127 P CB -0.064 31.649 31.700 0.021 0.000 0.785 128 N N -1.143 117.548 118.700 -0.015 0.000 2.235 128 N HA 0.141 4.881 4.740 -0.001 0.000 0.209 128 N C 0.928 176.400 175.510 -0.062 0.000 1.122 128 N CA -0.357 52.671 53.050 -0.035 0.000 0.845 128 N CB 0.227 38.700 38.487 -0.024 0.000 1.004 128 N HN 0.077 nan 8.380 nan 0.000 0.499 129 G N 1.548 110.306 108.800 -0.070 0.000 2.572 129 G HA2 0.114 4.073 3.960 -0.001 0.000 0.261 129 G HA3 0.114 4.073 3.960 -0.001 0.000 0.261 129 G C -1.324 173.432 174.900 -0.240 0.000 1.197 129 G CA -0.977 44.041 45.100 -0.137 0.000 0.870 129 G HN -0.078 nan 8.290 nan 0.000 0.548 130 P HA -0.115 nan 4.420 nan 0.000 0.218 130 P C 1.881 178.923 177.300 -0.430 0.000 1.146 130 P CA 0.544 63.386 63.100 -0.429 0.000 0.813 130 P CB 0.132 31.466 31.700 -0.610 0.000 0.778 131 V N -0.348 119.267 119.914 -0.499 0.000 2.283 131 V HA -0.177 3.943 4.120 -0.001 0.000 0.243 131 V C 2.555 178.448 176.094 -0.335 0.000 1.039 131 V CA 1.682 63.687 62.300 -0.492 0.000 1.016 131 V CB -1.039 30.269 31.823 -0.857 0.000 0.650 131 V HN 0.030 nan 8.190 nan 0.000 0.449 132 M N -0.544 118.902 119.600 -0.255 0.000 2.319 132 M HA -0.017 4.463 4.480 -0.001 0.000 0.265 132 M C 1.866 178.090 176.300 -0.126 0.000 1.068 132 M CA 1.185 56.401 55.300 -0.139 0.000 1.118 132 M CB -0.959 31.601 32.600 -0.067 0.000 1.395 132 M HN 0.324 nan 8.290 nan 0.000 0.435 133 Q N 0.766 120.477 119.800 -0.149 0.000 2.360 133 Q HA 0.100 4.440 4.340 -0.001 0.000 0.202 133 Q C -0.191 175.719 176.000 -0.150 0.000 0.915 133 Q CA 0.050 55.774 55.803 -0.131 0.000 0.943 133 Q CB 0.017 28.683 28.738 -0.120 0.000 1.064 133 Q HN 0.460 nan 8.270 nan 0.000 0.511 134 K N 1.076 121.362 120.400 -0.189 0.000 3.689 134 K HA -0.167 4.152 4.320 -0.001 0.000 0.276 134 K C 0.175 176.667 176.600 -0.180 0.000 0.932 134 K CA 0.295 56.458 56.287 -0.207 0.000 0.758 134 K CB -0.495 31.889 32.500 -0.194 0.000 1.500 134 K HN 0.004 nan 8.250 nan 0.000 0.448 135 K N -0.129 120.151 120.400 -0.200 0.000 2.387 135 K HA 0.029 4.349 4.320 -0.001 0.000 0.203 135 K C 0.606 177.103 176.600 -0.172 0.000 1.030 135 K CA 0.377 56.562 56.287 -0.169 0.000 1.099 135 K CB 0.937 33.334 32.500 -0.171 0.000 0.863 135 K HN 0.578 nan 8.250 nan 0.000 0.529 136 T N -1.918 112.518 114.554 -0.197 0.000 2.909 136 T HA 0.458 4.807 4.350 -0.001 0.000 0.286 136 T C 1.351 175.966 174.700 -0.142 0.000 1.002 136 T CA -0.651 61.338 62.100 -0.184 0.000 1.074 136 T CB 1.320 70.046 68.868 -0.236 0.000 0.984 136 T HN -0.078 nan 8.240 nan 0.000 0.495 137 L N 0.965 122.120 121.223 -0.113 0.000 2.356 137 L HA 0.404 4.744 4.340 -0.001 0.000 0.193 137 L C 0.917 177.764 176.870 -0.039 0.000 1.087 137 L CA 0.156 54.959 54.840 -0.061 0.000 0.817 137 L CB -0.179 41.850 42.059 -0.049 0.000 1.035 137 L HN 0.822 nan 8.230 nan 0.000 0.482 138 K N -1.656 118.711 120.400 -0.056 0.000 2.607 138 K HA 0.253 4.573 4.320 -0.001 0.000 0.287 138 K C -2.049 174.537 176.600 -0.025 0.000 0.996 138 K CA -0.842 55.443 56.287 -0.003 0.000 0.876 138 K CB 0.578 33.130 32.500 0.087 0.000 1.496 138 K HN -0.199 nan 8.250 nan 0.000 0.415 139 W N 2.004 123.375 121.300 0.117 0.000 2.190 139 W HA 0.184 4.843 4.660 -0.002 0.000 0.330 139 W C 0.517 177.090 176.519 0.090 0.000 1.299 139 W CA -0.116 57.291 57.345 0.103 0.000 1.215 139 W CB 0.556 30.056 29.460 0.068 0.000 1.147 139 W HN 0.337 nan 8.180 nan 0.000 0.563 140 E N 3.689 124.104 120.200 0.357 0.000 2.422 140 E HA 0.043 4.392 4.350 -0.001 0.000 0.260 140 E C -1.772 174.935 176.600 0.178 0.000 1.108 140 E CA -1.255 55.286 56.400 0.235 0.000 0.943 140 E CB -0.330 29.483 29.700 0.189 0.000 0.961 140 E HN 0.078 nan 8.360 nan 0.000 0.443 141 P HA 0.016 nan 4.420 nan 0.000 0.272 141 P C -0.538 176.780 177.300 0.030 0.000 1.230 141 P CA -0.090 63.057 63.100 0.078 0.000 0.788 141 P CB 0.666 32.404 31.700 0.063 0.000 0.949 142 S N -0.606 115.102 115.700 0.014 0.000 2.661 142 S HA 0.679 5.149 4.470 -0.001 0.000 0.285 142 S C -0.791 173.830 174.600 0.035 0.000 1.138 142 S CA -0.621 57.566 58.200 -0.023 0.000 0.855 142 S CB 1.292 64.398 63.200 -0.155 0.000 1.136 142 S HN 0.320 nan 8.310 nan 0.000 0.484 143 T N 1.398 115.964 114.554 0.020 0.000 2.809 143 T HA 0.491 4.840 4.350 -0.001 0.000 0.284 143 T C -0.947 173.812 174.700 0.098 0.000 0.992 143 T CA -0.468 61.672 62.100 0.067 0.000 0.957 143 T CB 1.281 70.168 68.868 0.030 0.000 0.942 143 T HN 0.742 nan 8.240 nan 0.000 0.439 144 E N 2.718 123.009 120.200 0.152 0.000 2.191 144 E HA 0.389 4.739 4.350 -0.001 0.000 0.278 144 E C -0.536 176.115 176.600 0.085 0.000 0.972 144 E CA -0.832 55.635 56.400 0.110 0.000 0.804 144 E CB 0.903 30.718 29.700 0.191 0.000 1.110 144 E HN 0.433 nan 8.360 nan 0.000 0.394 145 K N 5.496 125.914 120.400 0.031 0.000 2.213 145 K HA 0.307 4.626 4.320 -0.001 0.000 0.270 145 K C -1.219 175.300 176.600 -0.134 0.000 1.002 145 K CA -0.677 55.543 56.287 -0.112 0.000 0.868 145 K CB 0.670 33.136 32.500 -0.056 0.000 1.093 145 K HN 0.381 nan 8.250 nan 0.000 0.454 146 L N 5.724 126.763 121.223 -0.307 0.000 2.365 146 L HA 0.499 4.839 4.340 -0.001 0.000 0.273 146 L C -0.161 176.612 176.870 -0.162 0.000 1.000 146 L CA -0.599 54.083 54.840 -0.264 0.000 0.819 146 L CB 1.280 43.039 42.059 -0.500 0.000 1.284 146 L HN 0.928 nan 8.230 nan 0.000 0.418 147 H N 0.693 119.668 119.070 -0.159 0.000 2.990 147 H HA 0.603 5.160 4.556 0.003 0.000 0.343 147 H C -1.468 173.810 175.328 -0.082 0.000 1.270 147 H CA -0.837 55.148 56.048 -0.105 0.000 1.118 147 H CB 1.680 31.387 29.762 -0.091 0.000 1.861 147 H HN 0.191 nan 8.280 nan 0.000 0.544 148 V N 1.971 121.836 119.914 -0.082 0.000 2.407 148 V HA 0.358 4.477 4.120 -0.001 0.000 0.278 148 V C 0.279 176.356 176.094 -0.029 0.000 1.037 148 V CA -0.435 61.790 62.300 -0.126 0.000 0.900 148 V CB 0.800 32.594 31.823 -0.048 0.000 0.983 148 V HN 0.707 nan 8.190 nan 0.000 0.459 149 R N 3.696 124.136 120.500 -0.099 0.000 2.476 149 R HA 0.420 4.760 4.340 -0.001 0.000 0.305 149 R C -0.429 175.862 176.300 -0.015 0.000 0.965 149 R CA -0.384 55.718 56.100 0.004 0.000 0.867 149 R CB 0.590 30.915 30.300 0.042 0.000 1.176 149 R HN 0.732 nan 8.270 nan 0.000 0.447 150 D N 3.968 124.372 120.400 0.007 0.000 2.686 150 D HA -0.197 4.442 4.640 -0.001 0.000 0.235 150 D C 0.656 176.957 176.300 0.002 0.000 1.160 150 D CA 2.098 56.101 54.000 0.004 0.000 0.645 150 D CB -1.030 39.773 40.800 0.004 0.000 1.039 150 D HN 1.043 nan 8.370 nan 0.000 0.423 151 G N -1.699 107.102 108.800 0.002 0.000 2.217 151 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.246 151 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.246 151 G C 0.317 175.231 174.900 0.022 0.000 0.990 151 G CA 0.459 45.568 45.100 0.015 0.000 0.627 151 G HN 0.497 nan 8.290 nan 0.000 0.522 152 L N -0.153 121.060 121.223 -0.016 0.000 2.303 152 L HA 0.813 5.153 4.340 -0.001 0.000 0.266 152 L C 0.001 176.757 176.870 -0.191 0.000 1.011 152 L CA -1.408 53.407 54.840 -0.043 0.000 0.818 152 L CB 1.637 43.695 42.059 -0.001 0.000 1.326 152 L HN 0.068 nan 8.230 nan 0.000 0.435 153 L N 1.773 122.780 121.223 -0.360 0.000 2.276 153 L HA 0.500 4.840 4.340 -0.001 0.000 0.286 153 L C -0.618 176.153 176.870 -0.166 0.000 1.061 153 L CA 0.028 54.614 54.840 -0.424 0.000 0.807 153 L CB 1.398 42.922 42.059 -0.892 0.000 1.177 153 L HN 0.242 nan 8.230 nan 0.000 0.429 154 V N 4.693 124.435 119.914 -0.288 0.000 2.487 154 V HA 0.762 4.882 4.120 -0.001 0.000 0.298 154 V C 0.433 176.440 176.094 -0.144 0.000 1.028 154 V CA -0.447 61.700 62.300 -0.254 0.000 0.860 154 V CB 1.405 32.968 31.823 -0.434 0.000 0.991 154 V HN 0.907 nan 8.190 nan 0.000 0.427 155 G N 3.055 111.872 108.800 0.028 0.000 2.415 155 G HA2 0.576 4.536 3.960 -0.001 0.000 0.327 155 G HA3 0.576 4.536 3.960 -0.001 0.000 0.327 155 G C -0.866 174.061 174.900 0.045 0.000 1.182 155 G CA -0.548 44.602 45.100 0.084 0.000 0.924 155 G HN 0.553 nan 8.290 nan 0.000 0.470 156 N N 0.728 119.459 118.700 0.052 0.000 2.284 156 N HA 0.573 5.313 4.740 -0.001 0.000 0.300 156 N C -1.025 174.497 175.510 0.019 0.000 1.047 156 N CA -0.300 52.775 53.050 0.042 0.000 0.821 156 N CB 2.551 41.068 38.487 0.050 0.000 1.337 156 N HN 0.376 nan 8.380 nan 0.000 0.482 157 I N 0.754 121.322 120.570 -0.003 0.000 2.607 157 I HA 0.279 4.449 4.170 -0.001 0.000 0.290 157 I C -0.594 175.460 176.117 -0.105 0.000 1.129 157 I CA -0.822 60.424 61.300 -0.091 0.000 1.042 157 I CB 2.079 39.916 38.000 -0.271 0.000 1.242 157 I HN 0.230 nan 8.210 nan 0.000 0.421 158 N N 6.825 125.467 118.700 -0.097 0.000 2.482 158 N HA 0.361 5.100 4.740 -0.001 0.000 0.242 158 N C -0.533 174.891 175.510 -0.144 0.000 1.100 158 N CA -0.421 52.575 53.050 -0.090 0.000 0.946 158 N CB 0.550 39.007 38.487 -0.052 0.000 1.227 158 N HN 0.350 nan 8.380 nan 0.000 0.508 159 M N 1.684 121.164 119.600 -0.200 0.000 2.359 159 M HA 0.608 5.087 4.480 -0.001 0.000 0.322 159 M C -0.107 176.250 176.300 0.095 0.000 1.166 159 M CA -0.707 54.471 55.300 -0.203 0.000 1.067 159 M CB 1.442 33.646 32.600 -0.661 0.000 1.523 159 M HN 0.419 nan 8.290 nan 0.000 0.467 160 A N 2.782 125.767 122.820 0.274 0.000 2.437 160 A HA 0.715 5.035 4.320 -0.001 0.000 0.293 160 A C -1.373 176.455 177.584 0.406 0.000 1.038 160 A CA -0.663 51.562 52.037 0.314 0.000 0.708 160 A CB 1.200 20.288 19.000 0.148 0.000 1.251 160 A HN 0.802 nan 8.150 nan 0.000 0.409 161 L N 2.580 123.935 121.223 0.219 0.000 2.275 161 L HA 0.372 4.711 4.340 -0.001 0.000 0.288 161 L C -0.250 176.663 176.870 0.072 0.000 1.046 161 L CA -0.858 53.967 54.840 -0.026 0.000 0.805 161 L CB 1.386 43.293 42.059 -0.253 0.000 1.193 161 L HN 0.733 nan 8.230 nan 0.000 0.426 162 L N 4.952 126.172 121.223 -0.005 0.000 2.410 162 L HA 0.238 4.578 4.340 -0.001 0.000 0.273 162 L C -0.406 176.381 176.870 -0.137 0.000 1.152 162 L CA 0.639 55.381 54.840 -0.163 0.000 0.855 162 L CB 0.418 42.408 42.059 -0.115 0.000 1.129 162 L HN 0.397 nan 8.230 nan 0.000 0.463 163 L N 4.205 125.333 121.223 -0.159 0.000 2.325 163 L HA 0.408 4.748 4.340 -0.001 0.000 0.278 163 L C 0.380 177.186 176.870 -0.106 0.000 1.023 163 L CA -0.750 54.020 54.840 -0.117 0.000 0.811 163 L CB 1.481 43.486 42.059 -0.089 0.000 1.249 163 L HN 0.613 nan 8.230 nan 0.000 0.431 164 E N 1.455 121.598 120.200 -0.095 0.000 2.465 164 E HA 0.099 4.449 4.350 -0.001 0.000 0.260 164 E C 0.895 177.454 176.600 -0.068 0.000 0.980 164 E CA 0.977 57.332 56.400 -0.076 0.000 0.927 164 E CB 0.436 30.092 29.700 -0.074 0.000 0.934 164 E HN 0.823 nan 8.360 nan 0.000 0.459 165 G N 2.661 111.427 108.800 -0.055 0.000 2.176 165 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.253 165 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.253 165 G C 0.485 175.359 174.900 -0.044 0.000 0.979 165 G CA -0.015 45.058 45.100 -0.045 0.000 0.641 165 G HN 1.418 nan 8.290 nan 0.000 0.530 166 G N -1.712 107.052 108.800 -0.061 0.000 2.650 166 G HA2 0.564 4.524 3.960 -0.001 0.000 0.686 166 G HA3 0.564 4.524 3.960 -0.001 0.000 0.686 166 G C 1.052 175.904 174.900 -0.080 0.000 1.205 166 G CA 0.948 46.008 45.100 -0.067 0.000 0.781 166 G HN 2.648 nan 8.290 nan 0.000 0.648 167 G N 0.031 108.763 108.800 -0.114 0.000 2.756 167 G HA2 0.368 4.327 3.960 -0.001 0.000 0.678 167 G HA3 0.368 4.327 3.960 -0.001 0.000 0.678 167 G C -0.560 174.215 174.900 -0.210 0.000 1.349 167 G CA 0.525 45.584 45.100 -0.068 0.000 0.847 167 G HN 2.084 nan 8.290 nan 0.000 0.548 168 H N -1.423 117.694 119.070 0.077 0.000 2.622 168 H HA 0.626 5.183 4.556 0.003 0.000 0.363 168 H C -0.707 174.728 175.328 0.179 0.000 1.151 168 H CA -0.436 55.678 56.048 0.110 0.000 1.184 168 H CB 1.800 31.617 29.762 0.091 0.000 1.643 168 H HN 0.742 nan 8.280 nan 0.000 0.531 169 Y N 3.094 123.497 120.300 0.171 0.000 2.334 169 Y HA 0.433 4.984 4.550 0.001 0.000 0.336 169 Y C -1.578 174.470 175.900 0.246 0.000 0.960 169 Y CA -0.980 57.218 58.100 0.163 0.000 1.164 169 Y CB 0.425 38.940 38.460 0.091 0.000 1.155 169 Y HN 0.497 nan 8.280 nan 0.000 0.478 170 L N 6.313 127.508 121.223 -0.047 0.000 2.343 170 L HA 0.625 4.965 4.340 -0.001 0.000 0.275 170 L C -0.564 176.246 176.870 -0.099 0.000 1.056 170 L CA -0.940 53.891 54.840 -0.016 0.000 0.804 170 L CB 1.534 43.608 42.059 0.025 0.000 1.203 170 L HN 0.768 nan 8.230 nan 0.000 0.440 171 C N 1.386 120.668 119.300 -0.029 0.000 2.701 171 C HA 0.424 4.884 4.460 -0.001 0.000 0.336 171 C C -1.188 173.778 174.990 -0.039 0.000 1.123 171 C CA -0.699 58.227 59.018 -0.154 0.000 1.326 171 C CB 1.386 28.955 27.740 -0.286 0.000 1.833 171 C HN 0.753 nan 8.230 nan 0.000 0.473 172 D N 3.913 124.284 120.400 -0.050 0.000 2.232 172 D HA 0.438 5.078 4.640 -0.001 0.000 0.242 172 D C -0.736 175.637 176.300 0.122 0.000 1.093 172 D CA 0.167 54.180 54.000 0.022 0.000 0.845 172 D CB 1.050 41.841 40.800 -0.016 0.000 1.124 172 D HN 0.365 nan 8.370 nan 0.000 0.467 173 F N 1.644 121.478 119.950 -0.194 0.000 2.436 173 F HA 0.329 4.856 4.527 -0.000 0.000 0.340 173 F C 0.737 176.443 175.800 -0.157 0.000 1.113 173 F CA -0.753 57.121 58.000 -0.208 0.000 1.022 173 F CB 1.435 40.281 39.000 -0.258 0.000 1.128 173 F HN -0.009 nan 8.300 nan 0.000 0.466 174 K N 2.425 122.795 120.400 -0.050 0.000 2.463 174 K HA 0.589 4.909 4.320 -0.001 0.000 0.255 174 K C -1.391 175.120 176.600 -0.149 0.000 0.942 174 K CA -0.356 55.891 56.287 -0.067 0.000 0.814 174 K CB 1.351 33.815 32.500 -0.060 0.000 1.122 174 K HN 0.686 nan 8.250 nan 0.000 0.425 175 T N 2.064 116.505 114.554 -0.189 0.000 2.841 175 T HA 0.343 4.692 4.350 -0.001 0.000 0.283 175 T C -0.835 173.616 174.700 -0.415 0.000 1.000 175 T CA -0.604 61.265 62.100 -0.385 0.000 0.977 175 T CB 1.724 70.185 68.868 -0.679 0.000 0.979 175 T HN 0.445 nan 8.240 nan 0.000 0.446 176 T N 3.187 117.527 114.554 -0.356 0.000 2.791 176 T HA 0.476 4.826 4.350 -0.001 0.000 0.288 176 T C -1.033 173.569 174.700 -0.163 0.000 0.999 176 T CA -0.506 61.463 62.100 -0.219 0.000 0.952 176 T CB 0.155 68.972 68.868 -0.085 0.000 0.938 176 T HN 0.418 nan 8.240 nan 0.000 0.444 177 Y N 2.030 122.401 120.300 0.118 0.000 2.330 177 Y HA 0.550 5.099 4.550 -0.002 0.000 0.336 177 Y C 0.581 176.643 175.900 0.271 0.000 1.036 177 Y CA -0.938 57.343 58.100 0.302 0.000 1.125 177 Y CB 1.292 39.946 38.460 0.324 0.000 1.194 177 Y HN 0.390 nan 8.280 nan 0.000 0.469 178 K N 2.564 123.295 120.400 0.552 0.000 2.604 178 K HA 0.742 5.062 4.320 -0.001 0.000 0.247 178 K C -0.905 175.905 176.600 0.349 0.000 0.956 178 K CA -0.590 55.937 56.287 0.400 0.000 0.896 178 K CB 0.845 33.476 32.500 0.218 0.000 1.131 178 K HN 0.844 nan 8.250 nan 0.000 0.440 179 A N 3.519 126.459 122.820 0.200 0.000 2.445 179 A HA 0.130 4.449 4.320 -0.001 0.000 0.242 179 A C 0.238 177.796 177.584 -0.043 0.000 1.075 179 A CA 0.079 52.051 52.037 -0.109 0.000 0.777 179 A CB 0.317 18.985 19.000 -0.553 0.000 1.013 179 A HN 0.910 nan 8.150 nan 0.000 0.493 180 K N 0.077 120.431 120.400 -0.076 0.000 2.410 180 K HA 0.088 4.407 4.320 -0.001 0.000 0.200 180 K C 0.009 176.565 176.600 -0.073 0.000 1.023 180 K CA 0.455 56.709 56.287 -0.055 0.000 1.149 180 K CB -0.001 32.468 32.500 -0.050 0.000 0.859 180 K HN 0.773 nan 8.250 nan 0.000 0.514 181 K N -2.378 117.956 120.400 -0.110 0.000 2.499 181 K HA 0.315 4.635 4.320 -0.001 0.000 0.277 181 K C -0.825 175.704 176.600 -0.119 0.000 1.025 181 K CA -0.986 55.244 56.287 -0.095 0.000 0.900 181 K CB 1.232 33.680 32.500 -0.087 0.000 1.494 181 K HN -0.299 nan 8.250 nan 0.000 0.442 182 V N 2.117 121.978 119.914 -0.088 0.000 2.479 182 V HA 0.250 4.369 4.120 -0.001 0.000 0.281 182 V C 0.021 176.042 176.094 -0.121 0.000 1.031 182 V CA -0.238 62.011 62.300 -0.085 0.000 1.038 182 V CB 0.359 32.152 31.823 -0.049 0.000 0.981 182 V HN 0.573 nan 8.190 nan 0.000 0.478 183 V N 2.618 122.436 119.914 -0.160 0.000 2.914 183 V HA 0.558 4.677 4.120 -0.001 0.000 0.314 183 V C -0.239 175.787 176.094 -0.114 0.000 1.084 183 V CA -1.060 61.121 62.300 -0.198 0.000 0.963 183 V CB 1.752 33.327 31.823 -0.413 0.000 1.025 183 V HN 0.809 nan 8.190 nan 0.000 0.432 184 Q N 2.171 121.915 119.800 -0.094 0.000 2.274 184 Q HA 0.340 4.679 4.340 -0.001 0.000 0.280 184 Q C -1.029 174.956 176.000 -0.025 0.000 1.047 184 Q CA -0.111 55.663 55.803 -0.049 0.000 0.907 184 Q CB 0.700 29.410 28.738 -0.046 0.000 1.171 184 Q HN 0.784 nan 8.270 nan 0.000 0.381 185 L N 7.348 128.578 121.223 0.011 0.000 2.292 185 L HA 0.460 4.800 4.340 -0.001 0.000 0.284 185 L C -1.846 175.037 176.870 0.021 0.000 1.065 185 L CA -2.023 52.842 54.840 0.043 0.000 0.806 185 L CB 0.955 43.039 42.059 0.042 0.000 1.175 185 L HN 0.613 nan 8.230 nan 0.000 0.431 186 P HA 0.202 nan 4.420 nan 0.000 0.281 186 P C -1.151 176.205 177.300 0.093 0.000 1.249 186 P CA -0.613 62.503 63.100 0.026 0.000 0.810 186 P CB 1.132 32.814 31.700 -0.030 0.000 1.008 187 D N -0.046 120.432 120.400 0.131 0.000 2.377 187 D HA 0.254 4.894 4.640 -0.001 0.000 0.245 187 D C 0.387 176.835 176.300 0.246 0.000 1.196 187 D CA -0.033 54.060 54.000 0.156 0.000 0.962 187 D CB 0.263 41.150 40.800 0.145 0.000 1.127 187 D HN 0.419 nan 8.370 nan 0.000 0.471 188 A N 1.435 124.349 122.820 0.156 0.000 2.580 188 A HA 0.168 4.487 4.320 -0.001 0.000 0.244 188 A C 0.353 178.011 177.584 0.124 0.000 1.045 188 A CA 0.598 52.679 52.037 0.074 0.000 0.761 188 A CB -0.462 18.530 19.000 -0.014 0.000 0.962 188 A HN 0.750 nan 8.150 nan 0.000 0.512 189 H N -0.170 118.778 119.070 -0.205 0.000 2.947 189 H HA 0.745 5.300 4.556 -0.001 0.000 0.290 189 H C -1.725 173.255 175.328 -0.580 0.000 1.430 189 H CA -1.268 54.601 56.048 -0.298 0.000 1.189 189 H CB 0.850 30.504 29.762 -0.180 0.000 1.875 189 H HN 0.417 nan 8.280 nan 0.000 0.568 190 F N -0.213 119.717 119.950 -0.034 0.000 2.546 190 F HA 0.544 5.067 4.527 -0.007 0.000 0.320 190 F C -0.277 175.438 175.800 -0.141 0.000 1.076 190 F CA -1.089 56.846 58.000 -0.107 0.000 0.928 190 F CB 2.498 41.464 39.000 -0.055 0.000 1.189 190 F HN 0.217 nan 8.300 nan 0.000 0.465 191 V N 1.962 121.878 119.914 0.002 0.000 2.444 191 V HA 0.317 4.436 4.120 -0.001 0.000 0.294 191 V C -0.910 175.050 176.094 -0.222 0.000 1.022 191 V CA -0.848 61.342 62.300 -0.183 0.000 0.850 191 V CB 1.587 33.233 31.823 -0.296 0.000 0.992 191 V HN 0.596 nan 8.190 nan 0.000 0.426 192 D N 3.483 123.732 120.400 -0.252 0.000 2.264 192 D HA 0.410 5.050 4.640 -0.001 0.000 0.250 192 D C -0.247 175.862 176.300 -0.320 0.000 1.113 192 D CA -0.002 53.878 54.000 -0.200 0.000 0.871 192 D CB 0.801 41.503 40.800 -0.164 0.000 1.167 192 D HN 0.530 nan 8.370 nan 0.000 0.447 193 H N 1.463 120.474 119.070 -0.097 0.000 2.679 193 H HA 0.525 5.080 4.556 -0.002 0.000 0.367 193 H C -0.207 175.093 175.328 -0.045 0.000 1.162 193 H CA -0.673 55.325 56.048 -0.083 0.000 1.181 193 H CB 2.623 32.319 29.762 -0.110 0.000 1.693 193 H HN 0.186 nan 8.280 nan 0.000 0.538 194 R N 2.432 123.018 120.500 0.144 0.000 2.518 194 R HA 0.329 4.668 4.340 -0.001 0.000 0.296 194 R C -1.569 174.854 176.300 0.206 0.000 1.080 194 R CA -0.499 55.700 56.100 0.166 0.000 0.922 194 R CB 1.421 31.829 30.300 0.179 0.000 1.184 194 R HN 0.609 nan 8.270 nan 0.000 0.445 195 I N 3.372 124.055 120.570 0.189 0.000 2.377 195 I HA 0.368 4.537 4.170 -0.001 0.000 0.293 195 I C -0.963 175.324 176.117 0.282 0.000 0.987 195 I CA -0.337 61.092 61.300 0.215 0.000 1.185 195 I CB 1.336 39.423 38.000 0.145 0.000 1.341 195 I HN 0.665 nan 8.210 nan 0.000 0.455 196 E N 7.171 127.556 120.200 0.309 0.000 2.290 196 E HA 0.395 4.744 4.350 -0.001 0.000 0.274 196 E C -1.126 175.611 176.600 0.229 0.000 0.889 196 E CA -0.719 55.834 56.400 0.255 0.000 0.760 196 E CB 2.702 32.520 29.700 0.197 0.000 1.206 196 E HN 0.504 nan 8.360 nan 0.000 0.419 197 I N 4.033 124.720 120.570 0.195 0.000 2.517 197 I HA -0.045 4.125 4.170 -0.001 0.000 0.285 197 I C 1.157 177.320 176.117 0.077 0.000 1.106 197 I CA 0.274 61.660 61.300 0.143 0.000 1.402 197 I CB 0.418 38.512 38.000 0.158 0.000 1.399 197 I HN 0.545 nan 8.210 nan 0.000 0.535 198 L N 6.057 127.309 121.223 0.047 0.000 2.307 198 L HA 0.310 4.650 4.340 -0.001 0.000 0.211 198 L C 1.025 177.875 176.870 -0.034 0.000 1.099 198 L CA 0.127 54.966 54.840 -0.003 0.000 0.816 198 L CB -0.305 41.748 42.059 -0.010 0.000 0.952 198 L HN 0.771 nan 8.230 nan 0.000 0.455 199 G N 0.177 108.946 108.800 -0.051 0.000 2.632 199 G HA2 0.446 4.406 3.960 -0.001 0.000 0.292 199 G HA3 0.446 4.406 3.960 -0.001 0.000 0.292 199 G C -1.949 172.848 174.900 -0.172 0.000 1.465 199 G CA -0.552 44.486 45.100 -0.103 0.000 0.824 199 G HN 0.278 nan 8.290 nan 0.000 0.509 200 N N -0.539 118.007 118.700 -0.257 0.000 2.815 200 N HA 0.464 5.203 4.740 -0.001 0.000 0.253 200 N C -1.377 173.902 175.510 -0.385 0.000 1.202 200 N CA -0.922 51.885 53.050 -0.404 0.000 0.925 200 N CB 1.939 39.968 38.487 -0.764 0.000 1.622 200 N HN 0.589 nan 8.380 nan 0.000 0.497 201 D N -0.110 120.085 120.400 -0.342 0.000 2.358 201 D HA 0.167 4.806 4.640 -0.001 0.000 0.244 201 D C 1.101 177.193 176.300 -0.347 0.000 1.163 201 D CA -0.183 53.657 54.000 -0.266 0.000 0.945 201 D CB 0.925 41.625 40.800 -0.167 0.000 1.152 201 D HN 0.636 nan 8.370 nan 0.000 0.451 202 S N -0.092 115.473 115.700 -0.225 0.000 2.383 202 S HA -0.217 4.252 4.470 -0.001 0.000 0.229 202 S C 1.021 175.556 174.600 -0.108 0.000 1.030 202 S CA 1.042 59.131 58.200 -0.186 0.000 1.002 202 S CB -0.283 62.856 63.200 -0.102 0.000 0.829 202 S HN 0.521 nan 8.310 nan 0.000 0.467 203 D N 0.052 120.409 120.400 -0.072 0.000 2.328 203 D HA 0.177 4.817 4.640 -0.001 0.000 0.226 203 D C -0.452 175.911 176.300 0.105 0.000 1.066 203 D CA -0.066 53.947 54.000 0.022 0.000 0.861 203 D CB -0.281 40.506 40.800 -0.021 0.000 0.912 203 D HN 0.534 nan 8.370 nan 0.000 0.521 204 Y N -0.668 119.516 120.300 -0.194 0.000 4.409 204 Y HA -0.320 4.230 4.550 -0.001 0.000 0.228 204 Y C 1.467 177.210 175.900 -0.263 0.000 1.108 204 Y CA 0.146 58.058 58.100 -0.313 0.000 1.955 204 Y CB -2.129 36.100 38.460 -0.386 0.000 1.615 204 Y HN 0.078 nan 8.280 nan 0.000 0.665 205 N N 0.650 119.318 118.700 -0.054 0.000 2.120 205 N HA -0.090 4.650 4.740 -0.001 0.000 0.188 205 N C 0.435 175.922 175.510 -0.038 0.000 1.024 205 N CA 1.556 54.592 53.050 -0.022 0.000 0.852 205 N CB 0.018 38.494 38.487 -0.019 0.000 1.003 205 N HN 0.465 nan 8.380 nan 0.000 0.424 206 K N 0.231 120.571 120.400 -0.101 0.000 2.323 206 K HA 0.529 4.848 4.320 -0.001 0.000 0.259 206 K C -1.241 175.248 176.600 -0.185 0.000 0.947 206 K CA -0.408 55.820 56.287 -0.099 0.000 0.819 206 K CB 2.769 35.224 32.500 -0.075 0.000 1.109 206 K HN -0.278 nan 8.250 nan 0.000 0.429 207 V N 3.028 122.848 119.914 -0.158 0.000 2.638 207 V HA 0.328 4.448 4.120 -0.001 0.000 0.306 207 V C -0.699 175.360 176.094 -0.058 0.000 1.052 207 V CA -0.977 61.206 62.300 -0.194 0.000 0.885 207 V CB 1.854 33.437 31.823 -0.401 0.000 0.999 207 V HN 0.626 nan 8.190 nan 0.000 0.424 208 K N 3.797 124.170 120.400 -0.044 0.000 2.211 208 K HA 0.729 5.049 4.320 -0.001 0.000 0.275 208 K C -1.505 175.129 176.600 0.058 0.000 1.024 208 K CA -0.559 55.736 56.287 0.013 0.000 0.887 208 K CB 1.467 33.967 32.500 0.001 0.000 1.084 208 K HN 0.527 nan 8.250 nan 0.000 0.463 209 L N 5.061 126.347 121.223 0.105 0.000 2.401 209 L HA 0.496 4.835 4.340 -0.001 0.000 0.266 209 L C -1.864 175.121 176.870 0.192 0.000 0.991 209 L CA -0.630 54.306 54.840 0.159 0.000 0.818 209 L CB 1.600 43.768 42.059 0.182 0.000 1.321 209 L HN 0.702 nan 8.230 nan 0.000 0.413 210 Y N 3.054 123.391 120.300 0.061 0.000 2.512 210 Y HA 0.686 5.235 4.550 -0.001 0.000 0.348 210 Y C -1.272 174.665 175.900 0.062 0.000 0.990 210 Y CA -0.474 57.647 58.100 0.036 0.000 1.033 210 Y CB 1.692 40.169 38.460 0.029 0.000 1.259 210 Y HN 0.751 nan 8.280 nan 0.000 0.461 211 E N 3.933 123.802 120.200 -0.550 0.000 2.314 211 E HA 0.239 4.588 4.350 -0.001 0.000 0.272 211 E C -2.122 174.118 176.600 -0.599 0.000 0.884 211 E CA -0.830 55.350 56.400 -0.367 0.000 0.753 211 E CB 1.838 31.468 29.700 -0.117 0.000 1.213 211 E HN 0.942 nan 8.360 nan 0.000 0.432 212 H N 1.341 120.220 119.070 -0.318 0.000 2.538 212 H HA 0.760 5.317 4.556 0.001 0.000 0.353 212 H C -1.635 173.635 175.328 -0.097 0.000 1.109 212 H CA -0.671 55.268 56.048 -0.182 0.000 1.192 212 H CB 1.740 31.513 29.762 0.019 0.000 1.555 212 H HN 0.510 nan 8.280 nan 0.000 0.518 213 A N 4.314 127.236 122.820 0.171 0.000 2.488 213 A HA 0.550 4.870 4.320 -0.001 0.000 0.298 213 A C -1.705 175.816 177.584 -0.104 0.000 1.044 213 A CA -0.514 51.448 52.037 -0.126 0.000 0.693 213 A CB 1.572 20.421 19.000 -0.252 0.000 1.272 213 A HN 0.433 nan 8.150 nan 0.000 0.402 214 V N 1.492 121.268 119.914 -0.231 0.000 2.623 214 V HA 0.713 4.832 4.120 -0.001 0.000 0.304 214 V C 0.452 176.376 176.094 -0.283 0.000 1.054 214 V CA -0.263 61.917 62.300 -0.200 0.000 0.882 214 V CB 1.638 33.367 31.823 -0.157 0.000 1.002 214 V HN 1.479 nan 8.190 nan 0.000 0.424 215 A N 5.631 128.202 122.820 -0.415 0.000 2.316 215 A HA 1.000 5.319 4.320 -0.001 0.000 0.284 215 A C 0.036 177.420 177.584 -0.334 0.000 1.115 215 A CA -0.377 51.350 52.037 -0.516 0.000 0.812 215 A CB 0.763 18.952 19.000 -1.353 0.000 1.064 215 A HN 1.085 nan 8.150 nan 0.000 0.489 216 R N -0.081 120.305 120.500 -0.190 0.000 2.741 216 R HA 0.539 4.878 4.340 -0.001 0.000 0.276 216 R C -1.747 174.550 176.300 -0.005 0.000 1.028 216 R CA -0.855 55.170 56.100 -0.126 0.000 0.865 216 R CB 0.366 30.641 30.300 -0.042 0.000 1.268 216 R HN 0.473 nan 8.270 nan 0.000 0.475 217 Y N 0.076 120.487 120.300 0.185 0.000 2.436 217 Y HA 0.420 4.968 4.550 -0.002 0.000 0.336 217 Y C 1.200 177.229 175.900 0.215 0.000 1.318 217 Y CA -0.587 57.685 58.100 0.287 0.000 1.493 217 Y CB 0.872 39.430 38.460 0.163 0.000 1.547 217 Y HN 0.673 nan 8.280 nan 0.000 0.549 218 S N 2.441 118.395 115.700 0.423 0.000 2.558 218 S HA -0.000 4.469 4.470 -0.001 0.000 0.291 218 S C -1.413 173.225 174.600 0.064 0.000 1.306 218 S CA -0.978 57.275 58.200 0.087 0.000 1.056 218 S CB 0.100 63.374 63.200 0.123 0.000 0.836 218 S HN 0.497 nan 8.310 nan 0.000 0.504 219 P HA 0.145 nan 4.420 nan 0.000 0.245 219 P C -0.390 176.912 177.300 0.003 0.000 1.206 219 P CA 0.402 63.499 63.100 -0.005 0.000 0.781 219 P CB 0.001 31.676 31.700 -0.042 0.000 0.994 220 L N 2.793 124.015 121.223 -0.000 0.000 2.275 220 L HA 0.430 4.769 4.340 -0.001 0.000 0.288 220 L C -1.930 174.949 176.870 0.014 0.000 1.046 220 L CA -2.272 52.569 54.840 0.002 0.000 0.805 220 L CB 0.581 42.636 42.059 -0.007 0.000 1.193 220 L HN -0.142 nan 8.230 nan 0.000 0.426 221 P HA 0.097 nan 4.420 nan 0.000 0.279 221 P C -0.332 176.977 177.300 0.015 0.000 1.239 221 P CA -0.344 62.766 63.100 0.016 0.000 0.789 221 P CB 1.553 33.264 31.700 0.019 0.000 0.933 222 S N 1.616 117.323 115.700 0.012 0.000 2.562 222 S HA 0.013 4.483 4.470 -0.001 0.000 0.281 222 S C 1.039 175.655 174.600 0.028 0.000 1.333 222 S CA -0.307 57.900 58.200 0.012 0.000 1.052 222 S CB 0.048 63.246 63.200 -0.003 0.000 0.884 222 S HN 0.326 nan 8.310 nan 0.000 0.506 223 Q N 2.231 122.047 119.800 0.027 0.000 2.319 223 Q HA 0.234 4.574 4.340 -0.001 0.000 0.202 223 Q C -0.418 175.614 176.000 0.053 0.000 0.896 223 Q CA 0.196 56.021 55.803 0.036 0.000 0.942 223 Q CB 0.410 29.163 28.738 0.026 0.000 1.083 223 Q HN 0.462 nan 8.270 nan 0.000 0.510 224 V N 1.056 121.002 119.914 0.053 0.000 2.540 224 V HA 0.281 4.401 4.120 -0.001 0.000 0.302 224 V C -0.318 175.837 176.094 0.101 0.000 1.035 224 V CA -1.271 61.069 62.300 0.068 0.000 0.873 224 V CB 1.689 33.523 31.823 0.019 0.000 0.992 224 V HN 0.314 nan 8.190 nan 0.000 0.428 225 W N 0.000 121.293 121.300 -0.012 0.000 2.388 225 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 225 W CA 0.000 57.336 57.345 -0.014 0.000 1.226 225 W CB 0.000 29.453 29.460 -0.011 0.000 1.126 225 W HN 0.000 nan 8.180 nan 0.000 0.535