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 3knu_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMIFNVLTIF PQMFPGPLGV SNLGSALKKG LWTLNVFDIR AFANNKHNTV DATA SEQUENCE DDTPYGGGPG MLLRADVLGR CIDEVLSLHP NTKLMFTSPR GVSFTQDIAR DATA SEQUENCE QTMNFDNITL LCGRFEGIDE RVVDFYKLQE VSIGDYVLSG GELAAMVIID DATA SEQUENCE TCVRMVPGVI GNXXXXXXXX XXXXLEYPQY TRPASWKGME VPEVLLTGNH DATA SEQUENCE GEIEKWRRNA S 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.655 174.600 0.091 0.000 1.055 0 S CA 0.000 58.259 58.200 0.098 0.000 1.107 0 S CB 0.000 63.251 63.200 0.084 0.000 0.593 1 M N 5.519 125.202 119.600 0.139 0.000 2.146 1 M HA 0.542 5.022 4.480 0.000 0.000 0.357 1 M C -1.194 175.164 176.300 0.097 0.000 1.261 1 M CA -0.299 55.047 55.300 0.076 0.000 1.106 1 M CB 0.337 32.988 32.600 0.085 0.000 1.612 1 M HN 0.631 nan 8.290 nan 0.000 0.470 2 I N 5.292 125.814 120.570 -0.079 0.000 2.339 2 I HA 0.313 4.483 4.170 0.000 0.000 0.290 2 I C -1.284 174.703 176.117 -0.217 0.000 0.994 2 I CA -0.445 60.816 61.300 -0.065 0.000 1.191 2 I CB 1.042 38.958 38.000 -0.140 0.000 1.343 2 I HN 0.570 nan 8.210 nan 0.000 0.458 3 F N 4.917 124.948 119.950 0.135 0.000 2.444 3 F HA 0.397 4.924 4.527 0.000 0.000 0.342 3 F C 0.245 176.089 175.800 0.074 0.000 1.121 3 F CA -0.680 57.386 58.000 0.110 0.000 0.997 3 F CB 1.237 40.363 39.000 0.211 0.000 1.130 3 F HN 0.390 nan 8.300 nan 0.000 0.454 4 N N 3.435 122.248 118.700 0.187 0.000 2.444 4 N HA 0.383 5.123 4.740 0.000 0.000 0.262 4 N C -1.155 174.437 175.510 0.136 0.000 0.974 4 N CA -0.339 52.828 53.050 0.195 0.000 0.933 4 N CB 2.405 40.974 38.487 0.137 0.000 1.137 4 N HN 0.196 nan 8.380 nan 0.000 0.498 5 V N 3.379 123.351 119.914 0.098 0.000 2.398 5 V HA 0.425 4.545 4.120 0.000 0.000 0.286 5 V C 0.112 176.202 176.094 -0.007 0.000 1.026 5 V CA -0.759 61.508 62.300 -0.054 0.000 0.868 5 V CB 1.417 33.015 31.823 -0.375 0.000 0.982 5 V HN 0.410 nan 8.190 nan 0.000 0.443 6 L N 4.556 125.771 121.223 -0.012 0.000 2.287 6 L HA 0.793 5.133 4.340 0.000 0.000 0.287 6 L C -0.080 176.807 176.870 0.028 0.000 1.022 6 L CA -0.073 54.776 54.840 0.015 0.000 0.814 6 L CB 1.583 43.600 42.059 -0.069 0.000 1.217 6 L HN 0.672 nan 8.230 nan 0.000 0.420 7 T N 2.220 116.806 114.554 0.052 0.000 2.932 7 T HA 0.412 4.762 4.350 0.000 0.000 0.318 7 T C 0.507 175.237 174.700 0.050 0.000 1.265 7 T CA -0.592 61.557 62.100 0.082 0.000 1.036 7 T CB 1.514 70.472 68.868 0.149 0.000 1.209 7 T HN 0.581 nan 8.240 nan 0.000 0.484 8 I N 0.320 120.860 120.570 -0.050 0.000 3.684 8 I HA 0.449 4.619 4.170 0.000 0.000 0.304 8 I C -0.616 175.249 176.117 -0.421 0.000 1.278 8 I CA 0.242 61.401 61.300 -0.234 0.000 1.272 8 I CB -0.180 37.606 38.000 -0.357 0.000 1.029 8 I HN 0.290 nan 8.210 nan 0.000 0.458 9 F N 2.996 123.021 119.950 0.124 0.000 2.530 9 F HA 0.456 4.983 4.527 0.000 0.000 0.318 9 F C -1.598 174.328 175.800 0.210 0.000 1.356 9 F CA -2.562 55.516 58.000 0.131 0.000 1.135 9 F CB 0.289 39.347 39.000 0.097 0.000 1.315 9 F HN -0.083 nan 8.300 nan 0.000 0.549 10 P HA -0.218 nan 4.420 nan 0.000 0.222 10 P C 1.379 178.863 177.300 0.307 0.000 1.147 10 P CA 1.201 64.467 63.100 0.276 0.000 0.790 10 P CB 0.212 31.995 31.700 0.140 0.000 0.780 11 Q N -0.528 119.416 119.800 0.241 0.000 2.437 11 Q HA -0.063 4.277 4.340 0.000 0.000 0.210 11 Q C 1.807 177.875 176.000 0.114 0.000 0.972 11 Q CA 1.020 56.919 55.803 0.160 0.000 0.903 11 Q CB -0.967 27.845 28.738 0.122 0.000 0.967 11 Q HN 0.321 nan 8.270 nan 0.000 0.486 12 M N -0.252 119.423 119.600 0.124 0.000 2.476 12 M HA 0.116 4.597 4.480 0.000 0.000 0.262 12 M C -0.246 175.879 176.300 -0.291 0.000 1.079 12 M CA 0.620 55.849 55.300 -0.119 0.000 1.104 12 M CB 0.192 32.637 32.600 -0.259 0.000 1.409 12 M HN 0.007 nan 8.290 nan 0.000 0.467 13 F N 0.110 120.088 119.950 0.046 0.000 2.432 13 F HA 0.287 4.814 4.527 0.000 0.000 0.329 13 F C -1.171 174.646 175.800 0.028 0.000 1.076 13 F CA -2.102 55.924 58.000 0.043 0.000 1.018 13 F CB 0.043 39.078 39.000 0.058 0.000 1.201 13 F HN -0.111 nan 8.300 nan 0.000 0.489 14 P HA 0.092 nan 4.420 nan 0.000 0.225 14 P C 0.908 178.237 177.300 0.049 0.000 1.156 14 P CA 1.225 64.451 63.100 0.210 0.000 0.787 14 P CB 0.108 31.898 31.700 0.149 0.000 0.802 15 G N 1.301 110.085 108.800 -0.028 0.000 2.611 15 G HA2 -0.273 3.687 3.960 0.000 0.000 0.301 15 G HA3 -0.273 3.687 3.960 0.000 0.000 0.301 15 G C -1.507 173.366 174.900 -0.044 0.000 1.233 15 G CA 0.639 45.682 45.100 -0.095 0.000 0.993 15 G HN 0.144 nan 8.290 nan 0.000 0.553 16 P HA 0.038 nan 4.420 nan 0.000 0.221 16 P C 1.939 179.253 177.300 0.023 0.000 1.145 16 P CA 1.238 64.319 63.100 -0.031 0.000 0.795 16 P CB -0.152 31.513 31.700 -0.058 0.000 0.775 17 L N -2.229 119.035 121.223 0.067 0.000 2.552 17 L HA 0.084 4.424 4.340 0.000 0.000 0.227 17 L C 2.037 179.051 176.870 0.239 0.000 1.146 17 L CA 0.892 55.844 54.840 0.187 0.000 0.858 17 L CB -0.845 41.406 42.059 0.320 0.000 0.969 17 L HN 0.043 nan 8.230 nan 0.000 0.451 18 G N -0.680 108.200 108.800 0.134 0.000 3.233 18 G HA2 0.290 4.250 3.960 0.000 0.000 0.234 18 G HA3 0.290 4.250 3.960 0.000 0.000 0.234 18 G C 0.203 175.149 174.900 0.077 0.000 1.137 18 G CA -0.001 45.160 45.100 0.103 0.000 0.763 18 G HN 0.047 nan 8.290 nan 0.000 0.549 19 V N 0.063 120.022 119.914 0.074 0.000 2.667 19 V HA 0.666 4.786 4.120 0.000 0.000 0.308 19 V C 1.071 177.199 176.094 0.056 0.000 1.048 19 V CA 0.342 62.671 62.300 0.048 0.000 0.928 19 V CB 1.342 33.179 31.823 0.023 0.000 1.004 19 V HN 0.531 nan 8.190 nan 0.000 0.444 20 S N 4.065 119.791 115.700 0.042 0.000 3.469 20 S HA -0.325 4.145 4.470 0.000 0.000 0.628 20 S C 1.403 176.040 174.600 0.061 0.000 2.687 20 S CA 1.943 60.166 58.200 0.039 0.000 3.829 20 S CB -1.265 61.949 63.200 0.024 0.000 0.258 20 S HN 1.020 nan 8.310 nan 0.000 1.222 21 N N 1.183 119.916 118.700 0.054 0.000 2.104 21 N HA 0.017 4.757 4.740 0.000 0.000 0.190 21 N C 1.802 177.387 175.510 0.124 0.000 1.024 21 N CA 1.853 54.946 53.050 0.070 0.000 0.853 21 N CB -0.355 38.158 38.487 0.043 0.000 1.008 21 N HN 0.459 nan 8.380 nan 0.000 0.424 22 L N -0.246 121.053 121.223 0.127 0.000 2.012 22 L HA -0.124 4.216 4.340 0.000 0.000 0.210 22 L C 2.472 179.591 176.870 0.416 0.000 1.073 22 L CA 1.508 56.497 54.840 0.248 0.000 0.748 22 L CB -0.993 41.165 42.059 0.165 0.000 0.891 22 L HN 0.320 nan 8.230 nan 0.000 0.431 23 G N -0.430 108.512 108.800 0.236 0.000 2.408 23 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 23 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 23 G C 1.808 176.778 174.900 0.117 0.000 1.150 23 G CA 0.932 46.131 45.100 0.164 0.000 0.776 23 G HN 0.504 nan 8.290 nan 0.000 0.542 24 S N 0.987 116.756 115.700 0.116 0.000 2.406 24 S HA 0.258 4.728 4.470 0.000 0.000 0.228 24 S C 2.558 177.222 174.600 0.107 0.000 1.020 24 S CA 1.254 59.505 58.200 0.084 0.000 0.965 24 S CB -0.313 62.926 63.200 0.065 0.000 0.798 24 S HN 0.510 nan 8.310 nan 0.000 0.488 25 A N 1.383 124.320 122.820 0.195 0.000 2.015 25 A HA 0.164 4.484 4.320 0.000 0.000 0.219 25 A C 2.149 179.834 177.584 0.168 0.000 1.163 25 A CA 1.249 53.438 52.037 0.254 0.000 0.646 25 A CB -0.697 18.531 19.000 0.380 0.000 0.806 25 A HN 0.499 nan 8.150 nan 0.000 0.448 26 L N -0.092 121.158 121.223 0.044 0.000 2.044 26 L HA -0.024 4.316 4.340 0.000 0.000 0.205 26 L C 2.812 179.552 176.870 -0.217 0.000 1.075 26 L CA 2.828 57.422 54.840 -0.410 0.000 0.747 26 L CB -0.832 40.941 42.059 -0.477 0.000 0.903 26 L HN 0.374 nan 8.230 nan 0.000 0.435 27 K N -0.108 120.239 120.400 -0.089 0.000 2.063 27 K HA -0.225 4.095 4.320 0.000 0.000 0.208 27 K C 2.234 178.812 176.600 -0.037 0.000 1.048 27 K CA 2.133 58.386 56.287 -0.056 0.000 0.928 27 K CB -1.007 31.482 32.500 -0.019 0.000 0.713 27 K HN 0.480 nan 8.250 nan 0.000 0.442 28 K N -1.603 118.793 120.400 -0.006 0.000 2.442 28 K HA 0.092 4.412 4.320 0.000 0.000 0.198 28 K C 1.247 177.850 176.600 0.006 0.000 1.042 28 K CA 0.635 56.930 56.287 0.013 0.000 0.958 28 K CB -0.004 32.523 32.500 0.043 0.000 0.766 28 K HN 0.655 nan 8.250 nan 0.000 0.474 29 G N 0.751 109.535 108.800 -0.028 0.000 2.148 29 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 29 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 29 G C 0.643 175.568 174.900 0.042 0.000 0.981 29 G CA 0.237 45.322 45.100 -0.025 0.000 0.670 29 G HN 0.242 nan 8.290 nan 0.000 0.528 30 L N -1.158 120.128 121.223 0.106 0.000 2.275 30 L HA 0.162 4.503 4.340 0.000 0.000 0.215 30 L C 1.769 178.829 176.870 0.317 0.000 1.119 30 L CA 1.343 56.298 54.840 0.193 0.000 0.790 30 L CB -0.316 41.876 42.059 0.222 0.000 0.919 30 L HN 0.667 nan 8.230 nan 0.000 0.443 31 W N -1.783 119.558 121.300 0.068 0.000 3.042 31 W HA 0.555 5.215 4.660 0.000 0.000 0.342 31 W C -1.184 175.389 176.519 0.089 0.000 1.240 31 W CA -0.901 56.500 57.345 0.093 0.000 1.166 31 W CB 0.884 30.433 29.460 0.148 0.000 1.469 31 W HN -0.475 nan 8.180 nan 0.000 0.579 32 T N 2.591 117.219 114.554 0.123 0.000 2.881 32 T HA 0.484 4.834 4.350 0.000 0.000 0.290 32 T C -1.376 173.329 174.700 0.008 0.000 1.000 32 T CA -0.477 61.568 62.100 -0.092 0.000 0.978 32 T CB 1.992 70.863 68.868 0.005 0.000 0.997 32 T HN 0.396 nan 8.240 nan 0.000 0.443 33 L N 4.217 125.320 121.223 -0.200 0.000 2.316 33 L HA 0.550 4.890 4.340 0.000 0.000 0.280 33 L C -0.998 175.859 176.870 -0.021 0.000 1.006 33 L CA -0.426 54.399 54.840 -0.026 0.000 0.836 33 L CB 0.794 42.766 42.059 -0.145 0.000 1.221 33 L HN 0.474 nan 8.230 nan 0.000 0.418 34 N N 4.665 123.398 118.700 0.056 0.000 2.424 34 N HA 0.406 5.146 4.740 0.000 0.000 0.271 34 N C -1.210 174.301 175.510 0.002 0.000 0.985 34 N CA -0.333 52.714 53.050 -0.005 0.000 0.921 34 N CB 2.497 41.048 38.487 0.106 0.000 1.149 34 N HN 0.313 nan 8.380 nan 0.000 0.492 35 V N 3.750 123.583 119.914 -0.134 0.000 2.313 35 V HA 0.381 4.501 4.120 0.000 0.000 0.278 35 V C -0.347 175.678 176.094 -0.116 0.000 1.017 35 V CA -0.648 61.585 62.300 -0.111 0.000 0.823 35 V CB -0.201 31.528 31.823 -0.157 0.000 1.010 35 V HN 0.439 nan 8.190 nan 0.000 0.443 36 F N 2.617 122.557 119.950 -0.016 0.000 2.411 36 F HA 0.332 4.859 4.527 0.000 0.000 0.350 36 F C 0.758 176.609 175.800 0.085 0.000 1.114 36 F CA -0.332 57.713 58.000 0.074 0.000 1.135 36 F CB 0.955 39.987 39.000 0.052 0.000 1.120 36 F HN 0.410 nan 8.300 nan 0.000 0.495 37 D N 4.534 125.093 120.400 0.265 0.000 2.352 37 D HA 0.135 4.775 4.640 0.000 0.000 0.245 37 D C 1.166 177.644 176.300 0.296 0.000 1.224 37 D CA 0.220 54.337 54.000 0.195 0.000 0.879 37 D CB 0.565 41.428 40.800 0.106 0.000 1.057 37 D HN 0.515 nan 8.370 nan 0.000 0.491 38 I N 3.725 124.426 120.570 0.219 0.000 2.264 38 I HA -0.296 3.874 4.170 0.000 0.000 0.248 38 I C 2.360 178.622 176.117 0.241 0.000 1.111 38 I CA 0.801 62.238 61.300 0.230 0.000 1.382 38 I CB -0.021 38.034 38.000 0.092 0.000 1.060 38 I HN 0.360 nan 8.210 nan 0.000 0.418 39 R N 0.935 121.511 120.500 0.127 0.000 2.139 39 R HA -0.161 4.179 4.340 0.000 0.000 0.243 39 R C 2.285 178.619 176.300 0.057 0.000 1.145 39 R CA 1.436 57.580 56.100 0.073 0.000 0.976 39 R CB -0.654 29.658 30.300 0.021 0.000 0.866 39 R HN 0.372 nan 8.270 nan 0.000 0.449 40 A N 0.442 123.288 122.820 0.042 0.000 2.178 40 A HA -0.083 4.237 4.320 0.000 0.000 0.218 40 A C 1.231 178.624 177.584 -0.318 0.000 1.157 40 A CA 0.945 52.884 52.037 -0.164 0.000 0.689 40 A CB -0.310 18.519 19.000 -0.284 0.000 0.787 40 A HN 0.255 nan 8.150 nan 0.000 0.465 41 F N -1.513 118.450 119.950 0.021 0.000 2.653 41 F HA 0.385 4.912 4.527 0.000 0.000 0.304 41 F C 2.119 177.921 175.800 0.003 0.000 1.092 41 F CA 0.100 58.110 58.000 0.016 0.000 1.279 41 F CB 0.044 39.055 39.000 0.019 0.000 1.044 41 F HN 0.212 nan 8.300 nan 0.000 0.564 42 A N 0.291 123.180 122.820 0.115 0.000 1.841 42 A HA -0.126 4.194 4.320 0.000 0.000 0.214 42 A C 0.955 178.561 177.584 0.036 0.000 1.195 42 A CA 1.081 53.156 52.037 0.064 0.000 0.611 42 A CB -0.579 18.441 19.000 0.034 0.000 0.835 42 A HN 0.392 nan 8.150 nan 0.000 0.443 43 N N 0.550 119.255 118.700 0.009 0.000 2.641 43 N HA -0.163 4.578 4.740 0.000 0.000 0.267 43 N C -0.739 174.771 175.510 -0.001 0.000 1.087 43 N CA 1.390 54.438 53.050 -0.003 0.000 0.731 43 N CB -1.759 36.730 38.487 0.003 0.000 0.886 43 N HN 0.981 nan 8.380 nan 0.000 0.547 44 N N -3.423 115.274 118.700 -0.006 0.000 3.106 44 N HA 0.625 5.365 4.740 0.000 0.000 0.253 44 N C -0.591 174.913 175.510 -0.010 0.000 1.506 44 N CA -0.558 52.487 53.050 -0.008 0.000 0.876 44 N CB 0.393 38.875 38.487 -0.009 0.000 1.452 44 N HN 0.245 nan 8.380 nan 0.000 0.542 45 K N -2.080 118.314 120.400 -0.011 0.000 2.436 45 K HA 0.433 4.753 4.320 0.000 0.000 0.275 45 K C 1.180 177.774 176.600 -0.010 0.000 0.999 45 K CA 1.119 57.400 56.287 -0.010 0.000 0.980 45 K CB -2.014 30.480 32.500 -0.010 0.000 0.919 45 K HN 2.067 nan 8.250 nan 0.000 0.484 46 H N -0.353 118.712 119.070 -0.008 0.000 4.492 46 H HA -0.260 4.296 4.556 0.000 0.000 0.142 46 H C 0.936 176.261 175.328 -0.005 0.000 0.772 46 H CA 1.984 58.029 56.048 -0.006 0.000 1.239 46 H CB -2.435 27.323 29.762 -0.006 0.000 0.868 46 H HN 1.420 nan 8.280 nan 0.000 0.450 47 N N 0.873 119.569 118.700 -0.007 0.000 2.610 47 N HA -0.115 4.625 4.740 0.000 0.000 0.271 47 N C 0.044 175.552 175.510 -0.003 0.000 1.146 47 N CA 0.708 53.755 53.050 -0.004 0.000 0.711 47 N CB -0.628 37.856 38.487 -0.005 0.000 0.883 47 N HN 1.569 nan 8.380 nan 0.000 0.548 48 T N -2.433 112.115 114.554 -0.011 0.000 2.771 48 T HA 0.483 4.833 4.350 0.000 0.000 0.291 48 T C 1.431 176.117 174.700 -0.022 0.000 0.954 48 T CA -0.444 61.642 62.100 -0.023 0.000 1.045 48 T CB 1.830 70.671 68.868 -0.045 0.000 0.917 48 T HN 0.220 nan 8.240 nan 0.000 0.484 49 V N -0.619 119.284 119.914 -0.017 0.000 3.471 49 V HA 0.275 4.395 4.120 0.000 0.000 0.258 49 V C 0.276 176.340 176.094 -0.051 0.000 1.192 49 V CA 0.352 62.651 62.300 -0.002 0.000 1.116 49 V CB -0.806 31.046 31.823 0.049 0.000 0.792 49 V HN 0.973 nan 8.190 nan 0.000 0.459 50 D N -1.459 118.857 120.400 -0.141 0.000 2.523 50 D HA 0.616 5.256 4.640 0.000 0.000 0.236 50 D C -1.350 174.796 176.300 -0.256 0.000 1.094 50 D CA -0.335 53.505 54.000 -0.267 0.000 0.942 50 D CB 2.592 42.996 40.800 -0.661 0.000 1.447 50 D HN 0.091 nan 8.370 nan 0.000 0.479 51 D N -0.995 119.251 120.400 -0.256 0.000 2.653 51 D HA 0.254 4.894 4.640 0.000 0.000 0.258 51 D C -0.829 175.346 176.300 -0.208 0.000 1.252 51 D CA -0.276 53.596 54.000 -0.214 0.000 0.777 51 D CB 2.288 42.974 40.800 -0.191 0.000 1.339 51 D HN 0.507 nan 8.370 nan 0.000 0.422 52 T N 0.059 114.501 114.554 -0.186 0.000 2.930 52 T HA 0.429 4.779 4.350 0.000 0.000 0.306 52 T C -2.105 172.488 174.700 -0.178 0.000 1.045 52 T CA -0.984 61.026 62.100 -0.152 0.000 1.134 52 T CB 0.701 69.500 68.868 -0.115 0.000 0.961 52 T HN 0.120 nan 8.240 nan 0.000 0.545 53 P HA 0.118 nan 4.420 nan 0.000 0.271 53 P C -0.576 176.695 177.300 -0.048 0.000 1.216 53 P CA -0.466 62.590 63.100 -0.073 0.000 0.771 53 P CB 0.195 31.894 31.700 -0.002 0.000 0.864 54 Y N 1.112 121.406 120.300 -0.010 0.000 2.597 54 Y HA 0.268 4.818 4.550 0.000 0.000 0.336 54 Y C 2.082 177.980 175.900 -0.003 0.000 1.216 54 Y CA 2.033 60.128 58.100 -0.008 0.000 1.463 54 Y CB -0.220 38.235 38.460 -0.009 0.000 1.303 54 Y HN 0.821 nan 8.280 nan 0.000 0.576 55 G N 0.866 109.778 108.800 0.186 0.000 2.175 55 G HA2 0.122 4.082 3.960 0.000 0.000 0.244 55 G HA3 0.122 4.082 3.960 0.000 0.000 0.244 55 G C 0.473 175.412 174.900 0.064 0.000 0.982 55 G CA 0.124 45.284 45.100 0.099 0.000 0.641 55 G HN 1.822 nan 8.290 nan 0.000 0.527 56 G N -1.546 107.287 108.800 0.055 0.000 2.756 56 G HA2 0.548 4.508 3.960 0.000 0.000 0.678 56 G HA3 0.548 4.508 3.960 0.000 0.000 0.678 56 G C 0.979 175.897 174.900 0.030 0.000 1.349 56 G CA 1.034 46.154 45.100 0.033 0.000 0.847 56 G HN 2.704 nan 8.290 nan 0.000 0.548 57 G N -0.289 108.525 108.800 0.024 0.000 2.697 57 G HA2 0.514 4.474 3.960 0.000 0.000 0.684 57 G HA3 0.514 4.474 3.960 0.000 0.000 0.684 57 G C -1.665 173.246 174.900 0.019 0.000 1.274 57 G CA 0.311 45.425 45.100 0.025 0.000 0.806 57 G HN 1.410 nan 8.290 nan 0.000 0.644 58 P HA 0.550 nan 4.420 nan 0.000 0.271 58 P C 1.119 178.437 177.300 0.029 0.000 1.244 58 P CA 1.361 64.477 63.100 0.026 0.000 0.793 58 P CB 0.507 32.228 31.700 0.035 0.000 0.984 59 G N 0.142 108.961 108.800 0.032 0.000 2.698 59 G HA2 -0.056 3.905 3.960 0.000 0.000 0.233 59 G HA3 -0.056 3.905 3.960 0.000 0.000 0.233 59 G C -0.617 174.275 174.900 -0.014 0.000 1.352 59 G CA -0.361 44.766 45.100 0.045 0.000 0.879 59 G HN 0.603 nan 8.290 nan 0.000 0.567 60 M N -1.010 118.570 119.600 -0.033 0.000 2.727 60 M HA 0.859 5.339 4.480 0.000 0.000 0.300 60 M C -0.645 175.592 176.300 -0.106 0.000 1.246 60 M CA -0.844 54.337 55.300 -0.199 0.000 0.835 60 M CB 1.619 33.872 32.600 -0.577 0.000 1.755 60 M HN 0.978 nan 8.290 nan 0.000 0.473 61 L N 0.953 122.082 121.223 -0.157 0.000 2.455 61 L HA 0.559 4.899 4.340 0.000 0.000 0.264 61 L C -1.430 175.405 176.870 -0.058 0.000 0.968 61 L CA -0.315 54.506 54.840 -0.031 0.000 0.827 61 L CB 1.968 44.013 42.059 -0.024 0.000 1.317 61 L HN 0.617 nan 8.230 nan 0.000 0.407 62 L N 4.496 125.747 121.223 0.047 0.000 2.455 62 L HA 0.290 4.631 4.340 0.000 0.000 0.272 62 L C 0.365 177.228 176.870 -0.012 0.000 1.174 62 L CA -0.090 54.773 54.840 0.038 0.000 0.869 62 L CB 0.242 42.359 42.059 0.097 0.000 1.130 62 L HN 0.605 nan 8.230 nan 0.000 0.474 63 R N 2.166 122.649 120.500 -0.029 0.000 2.490 63 R HA 0.197 4.537 4.340 0.000 0.000 0.280 63 R C 1.042 177.330 176.300 -0.021 0.000 1.077 63 R CA 0.062 56.141 56.100 -0.035 0.000 1.065 63 R CB 0.839 31.114 30.300 -0.041 0.000 1.003 63 R HN 0.810 nan 8.270 nan 0.000 0.470 64 A N 2.781 125.590 122.820 -0.018 0.000 1.933 64 A HA -0.224 4.096 4.320 0.000 0.000 0.218 64 A C 1.521 179.095 177.584 -0.016 0.000 1.175 64 A CA 1.875 53.904 52.037 -0.014 0.000 0.628 64 A CB -0.359 18.629 19.000 -0.020 0.000 0.814 64 A HN 0.908 nan 8.150 nan 0.000 0.444 65 D N 0.022 120.410 120.400 -0.019 0.000 2.123 65 D HA -0.101 4.539 4.640 0.000 0.000 0.200 65 D C 1.811 178.112 176.300 0.003 0.000 0.976 65 D CA 1.543 55.533 54.000 -0.017 0.000 0.831 65 D CB -1.106 39.685 40.800 -0.015 0.000 0.974 65 D HN 0.230 nan 8.370 nan 0.000 0.469 66 V N 1.120 121.041 119.914 0.011 0.000 2.295 66 V HA -0.216 3.905 4.120 0.000 0.000 0.246 66 V C 2.889 178.986 176.094 0.005 0.000 1.049 66 V CA 1.317 63.639 62.300 0.038 0.000 1.024 66 V CB -0.672 31.175 31.823 0.040 0.000 0.648 66 V HN 0.177 nan 8.190 nan 0.000 0.447 67 L N 0.390 121.598 121.223 -0.025 0.000 2.083 67 L HA -0.107 4.233 4.340 0.000 0.000 0.209 67 L C 2.670 179.476 176.870 -0.107 0.000 1.083 67 L CA 1.710 56.501 54.840 -0.081 0.000 0.752 67 L CB -1.199 40.818 42.059 -0.070 0.000 0.899 67 L HN 0.486 nan 8.230 nan 0.000 0.433 68 G N -0.222 108.570 108.800 -0.013 0.000 2.446 68 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 68 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 68 G C 1.752 176.631 174.900 -0.034 0.000 1.168 68 G CA 0.586 45.717 45.100 0.052 0.000 0.771 68 G HN 0.278 nan 8.290 nan 0.000 0.551 69 R N -0.749 119.725 120.500 -0.044 0.000 2.081 69 R HA -0.063 4.277 4.340 0.000 0.000 0.235 69 R C 2.679 178.790 176.300 -0.315 0.000 1.131 69 R CA 1.234 57.319 56.100 -0.025 0.000 0.960 69 R CB -0.904 29.483 30.300 0.145 0.000 0.856 69 R HN 0.447 nan 8.270 nan 0.000 0.436 70 C N 0.789 119.723 119.300 -0.611 0.000 2.436 70 C HA -0.081 4.379 4.460 0.000 0.000 0.277 70 C C 2.533 177.046 174.990 -0.796 0.000 1.241 70 C CA 0.737 59.015 59.018 -1.234 0.000 1.721 70 C CB -0.855 26.392 27.740 -0.821 0.000 2.043 70 C HN 0.428 nan 8.230 nan 0.000 0.472 71 I N 0.920 121.163 120.570 -0.544 0.000 2.286 71 I HA -0.148 4.022 4.170 0.000 0.000 0.248 71 I C 2.143 178.029 176.117 -0.385 0.000 1.115 71 I CA 1.806 62.778 61.300 -0.547 0.000 1.392 71 I CB -0.584 36.939 38.000 -0.794 0.000 1.065 71 I HN 0.357 nan 8.210 nan 0.000 0.418 72 D N 0.478 120.748 120.400 -0.216 0.000 2.144 72 D HA -0.216 4.424 4.640 0.000 0.000 0.199 72 D C 2.023 178.263 176.300 -0.099 0.000 0.984 72 D CA 1.143 55.108 54.000 -0.059 0.000 0.834 72 D CB -0.171 40.648 40.800 0.033 0.000 0.955 72 D HN 0.302 nan 8.370 nan 0.000 0.465 73 E N 0.683 120.784 120.200 -0.165 0.000 2.077 73 E HA -0.122 4.228 4.350 0.000 0.000 0.193 73 E C 2.000 178.507 176.600 -0.154 0.000 0.989 73 E CA 0.789 57.140 56.400 -0.082 0.000 0.800 73 E CB -0.253 29.477 29.700 0.051 0.000 0.746 73 E HN 0.030 nan 8.360 nan 0.000 0.452 74 V N 0.863 120.550 119.914 -0.378 0.000 2.332 74 V HA -0.275 3.845 4.120 0.000 0.000 0.248 74 V C 2.518 178.514 176.094 -0.163 0.000 1.055 74 V CA 1.916 63.983 62.300 -0.388 0.000 1.038 74 V CB -0.555 30.912 31.823 -0.593 0.000 0.651 74 V HN 0.322 nan 8.190 nan 0.000 0.450 75 L N 0.776 121.912 121.223 -0.146 0.000 2.141 75 L HA -0.135 4.205 4.340 0.000 0.000 0.209 75 L C 2.719 179.563 176.870 -0.043 0.000 1.094 75 L CA 1.676 56.479 54.840 -0.061 0.000 0.763 75 L CB -0.665 41.380 42.059 -0.023 0.000 0.908 75 L HN 0.572 nan 8.230 nan 0.000 0.437 76 S N -0.180 115.490 115.700 -0.050 0.000 2.419 76 S HA -0.126 4.344 4.470 0.000 0.000 0.233 76 S C 1.844 176.395 174.600 -0.081 0.000 1.016 76 S CA 0.895 59.073 58.200 -0.036 0.000 0.974 76 S CB -0.393 62.800 63.200 -0.011 0.000 0.786 76 S HN 0.404 nan 8.310 nan 0.000 0.492 77 L N 0.008 121.132 121.223 -0.164 0.000 2.249 77 L HA 0.205 4.545 4.340 0.000 0.000 0.207 77 L C 0.567 177.097 176.870 -0.567 0.000 1.090 77 L CA 0.578 55.198 54.840 -0.367 0.000 0.802 77 L CB -0.133 41.650 42.059 -0.460 0.000 0.947 77 L HN 0.410 nan 8.230 nan 0.000 0.453 78 H N -0.790 118.282 119.070 0.002 0.000 2.488 78 H HA 0.218 4.774 4.556 0.000 0.000 0.237 78 H C -1.933 173.384 175.328 -0.019 0.000 1.395 78 H CA -1.759 54.286 56.048 -0.005 0.000 1.491 78 H CB 0.674 30.428 29.762 -0.013 0.000 1.567 78 H HN -0.020 nan 8.280 nan 0.000 0.508 79 P HA -0.088 nan 4.420 nan 0.000 0.222 79 P C 0.810 178.135 177.300 0.042 0.000 1.147 79 P CA 0.964 64.087 63.100 0.039 0.000 0.790 79 P CB 0.524 32.241 31.700 0.028 0.000 0.780 80 N N -1.715 117.021 118.700 0.060 0.000 2.214 80 N HA 0.025 4.765 4.740 0.000 0.000 0.214 80 N C 0.354 175.888 175.510 0.041 0.000 1.132 80 N CA 0.210 53.296 53.050 0.059 0.000 0.856 80 N CB -0.231 38.303 38.487 0.079 0.000 1.020 80 N HN 0.051 nan 8.380 nan 0.000 0.509 81 T N 1.105 115.667 114.554 0.012 0.000 2.937 81 T HA -0.031 4.319 4.350 0.000 0.000 0.316 81 T C 0.284 174.891 174.700 -0.155 0.000 1.079 81 T CA 0.135 62.197 62.100 -0.065 0.000 1.131 81 T CB 0.436 69.267 68.868 -0.062 0.000 1.000 81 T HN -0.090 nan 8.240 nan 0.000 0.549 82 K N 5.176 125.407 120.400 -0.282 0.000 2.267 82 K HA 0.339 4.659 4.320 0.000 0.000 0.282 82 K C -0.795 175.649 176.600 -0.259 0.000 1.078 82 K CA -0.274 55.746 56.287 -0.445 0.000 0.903 82 K CB -0.149 31.799 32.500 -0.919 0.000 1.111 82 K HN 0.519 nan 8.250 nan 0.000 0.475 83 L N 6.180 127.290 121.223 -0.188 0.000 2.278 83 L HA 0.389 4.729 4.340 0.000 0.000 0.287 83 L C 0.169 176.997 176.870 -0.069 0.000 1.072 83 L CA -0.063 54.703 54.840 -0.124 0.000 0.819 83 L CB 0.511 42.504 42.059 -0.111 0.000 1.176 83 L HN 0.514 nan 8.230 nan 0.000 0.435 84 M N 3.629 123.212 119.600 -0.028 0.000 2.662 84 M HA 0.536 5.017 4.480 0.000 0.000 0.310 84 M C -1.180 175.206 176.300 0.142 0.000 1.204 84 M CA -0.610 54.714 55.300 0.040 0.000 0.891 84 M CB 2.943 35.553 32.600 0.016 0.000 1.732 84 M HN 0.317 nan 8.290 nan 0.000 0.467 85 F N 1.085 121.018 119.950 -0.029 0.000 2.557 85 F HA 0.487 5.014 4.527 0.000 0.000 0.316 85 F C -0.520 175.272 175.800 -0.013 0.000 1.141 85 F CA -0.941 57.048 58.000 -0.018 0.000 0.922 85 F CB 1.439 40.436 39.000 -0.004 0.000 1.194 85 F HN 0.607 nan 8.300 nan 0.000 0.443 86 T N 2.380 116.688 114.554 -0.410 0.000 2.737 86 T HA 0.585 4.935 4.350 0.000 0.000 0.296 86 T C -0.125 174.093 174.700 -0.803 0.000 0.922 86 T CA -0.075 61.756 62.100 -0.450 0.000 1.079 86 T CB 0.541 69.262 68.868 -0.244 0.000 0.892 86 T HN 0.864 nan 8.240 nan 0.000 0.514 87 S N 2.702 118.039 115.700 -0.606 0.000 2.564 87 S HA 0.620 5.090 4.470 0.000 0.000 0.274 87 S C -2.591 171.870 174.600 -0.232 0.000 1.124 87 S CA -1.508 56.406 58.200 -0.477 0.000 0.869 87 S CB 2.265 65.178 63.200 -0.478 0.000 1.105 87 S HN 0.407 nan 8.310 nan 0.000 0.472 88 P HA 0.176 nan 4.420 nan 0.000 0.245 88 P C 0.791 178.036 177.300 -0.092 0.000 1.212 88 P CA 0.408 63.432 63.100 -0.127 0.000 0.774 88 P CB -0.199 31.447 31.700 -0.091 0.000 0.999 89 R N 0.199 120.659 120.500 -0.066 0.000 2.546 89 R HA 0.490 4.830 4.340 0.000 0.000 0.320 89 R C 1.060 177.348 176.300 -0.020 0.000 1.021 89 R CA 0.312 56.394 56.100 -0.030 0.000 1.088 89 R CB -0.717 29.585 30.300 0.002 0.000 1.278 89 R HN 0.347 nan 8.270 nan 0.000 0.557 90 G N -0.455 108.320 108.800 -0.041 0.000 2.537 90 G HA2 0.457 4.418 3.960 0.000 0.000 0.297 90 G HA3 0.457 4.418 3.960 0.000 0.000 0.297 90 G C -0.045 174.852 174.900 -0.004 0.000 1.310 90 G CA -0.176 44.915 45.100 -0.015 0.000 1.027 90 G HN 0.299 nan 8.290 nan 0.000 0.505 91 V N 0.414 120.339 119.914 0.019 0.000 2.681 91 V HA 0.009 4.129 4.120 0.000 0.000 0.306 91 V C 0.973 177.092 176.094 0.042 0.000 1.077 91 V CA 0.206 62.526 62.300 0.032 0.000 1.224 91 V CB 0.712 32.567 31.823 0.054 0.000 0.879 91 V HN 0.570 nan 8.190 nan 0.000 0.494 92 S N 4.956 120.673 115.700 0.029 0.000 2.488 92 S HA 0.303 4.773 4.470 0.000 0.000 0.278 92 S C -0.288 174.363 174.600 0.085 0.000 1.259 92 S CA -0.311 57.909 58.200 0.033 0.000 1.061 92 S CB -0.138 63.060 63.200 -0.002 0.000 0.910 92 S HN 0.504 nan 8.310 nan 0.000 0.491 93 F N 4.561 124.488 119.950 -0.040 0.000 2.484 93 F HA 0.405 4.933 4.527 0.000 0.000 0.360 93 F C 0.934 176.725 175.800 -0.015 0.000 1.101 93 F CA 0.107 58.095 58.000 -0.021 0.000 1.251 93 F CB 0.431 39.418 39.000 -0.021 0.000 1.132 93 F HN 0.586 nan 8.300 nan 0.000 0.570 94 T N 1.692 115.853 114.554 -0.655 0.000 2.816 94 T HA 0.212 4.562 4.350 0.000 0.000 0.299 94 T C 0.282 174.608 174.700 -0.624 0.000 1.230 94 T CA -0.754 61.069 62.100 -0.462 0.000 1.007 94 T CB 1.515 70.249 68.868 -0.225 0.000 1.289 94 T HN 0.488 nan 8.240 nan 0.000 0.508 95 Q N 0.395 119.986 119.800 -0.349 0.000 2.135 95 Q HA -0.111 4.230 4.340 0.000 0.000 0.204 95 Q C 1.648 177.514 176.000 -0.223 0.000 0.981 95 Q CA 2.579 58.224 55.803 -0.263 0.000 0.856 95 Q CB -0.641 28.013 28.738 -0.141 0.000 0.902 95 Q HN 0.854 nan 8.270 nan 0.000 0.425 96 D N -1.131 119.157 120.400 -0.186 0.000 2.117 96 D HA -0.131 4.509 4.640 0.000 0.000 0.198 96 D C 1.520 177.746 176.300 -0.124 0.000 0.982 96 D CA 1.066 54.992 54.000 -0.123 0.000 0.828 96 D CB -0.019 40.729 40.800 -0.087 0.000 0.967 96 D HN 0.250 nan 8.370 nan 0.000 0.464 97 I N 1.020 121.474 120.570 -0.192 0.000 2.226 97 I HA -0.182 3.988 4.170 0.000 0.000 0.245 97 I C 2.484 178.553 176.117 -0.082 0.000 1.100 97 I CA 1.096 62.320 61.300 -0.126 0.000 1.374 97 I CB -1.544 36.377 38.000 -0.132 0.000 1.057 97 I HN 0.065 nan 8.210 nan 0.000 0.413 98 A N 1.005 123.661 122.820 -0.272 0.000 1.883 98 A HA -0.227 4.094 4.320 0.000 0.000 0.217 98 A C 2.485 180.094 177.584 0.041 0.000 1.186 98 A CA 1.554 53.568 52.037 -0.038 0.000 0.624 98 A CB -0.603 18.326 19.000 -0.119 0.000 0.822 98 A HN 0.344 nan 8.150 nan 0.000 0.444 99 R N -0.739 119.748 120.500 -0.021 0.000 2.081 99 R HA -0.154 4.186 4.340 0.000 0.000 0.235 99 R C 2.486 178.801 176.300 0.024 0.000 1.131 99 R CA 1.645 57.746 56.100 0.002 0.000 0.960 99 R CB -0.373 29.913 30.300 -0.023 0.000 0.856 99 R HN 0.699 nan 8.270 nan 0.000 0.436 100 Q N -0.300 119.517 119.800 0.028 0.000 2.084 100 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 100 Q C 1.954 178.032 176.000 0.130 0.000 0.978 100 Q CA 1.922 57.758 55.803 0.054 0.000 0.844 100 Q CB -0.088 28.687 28.738 0.062 0.000 0.898 100 Q HN 0.323 nan 8.270 nan 0.000 0.426 101 T N 1.000 115.666 114.554 0.187 0.000 2.881 101 T HA -0.111 4.239 4.350 0.000 0.000 0.270 101 T C 1.624 176.469 174.700 0.242 0.000 1.068 101 T CA 0.901 63.169 62.100 0.280 0.000 1.131 101 T CB -0.038 69.006 68.868 0.294 0.000 0.871 101 T HN 0.216 nan 8.240 nan 0.000 0.479 102 M N 1.581 121.265 119.600 0.140 0.000 2.460 102 M HA 0.024 4.504 4.480 0.000 0.000 0.263 102 M C 1.589 177.900 176.300 0.019 0.000 1.071 102 M CA 0.820 56.169 55.300 0.081 0.000 1.096 102 M CB -1.406 31.225 32.600 0.051 0.000 1.408 102 M HN 0.390 nan 8.290 nan 0.000 0.463 103 N N -0.444 118.230 118.700 -0.043 0.000 2.443 103 N HA -0.059 4.681 4.740 0.000 0.000 0.184 103 N C -0.397 174.886 175.510 -0.379 0.000 1.037 103 N CA 0.330 53.239 53.050 -0.237 0.000 0.896 103 N CB 0.025 38.296 38.487 -0.360 0.000 0.959 103 N HN 0.155 nan 8.380 nan 0.000 0.442 104 F N 0.321 120.255 119.950 -0.028 0.000 2.443 104 F HA 0.169 4.696 4.527 0.000 0.000 0.335 104 F C 0.889 176.638 175.800 -0.085 0.000 1.104 104 F CA -1.262 56.708 58.000 -0.050 0.000 1.013 104 F CB 1.213 40.179 39.000 -0.056 0.000 1.136 104 F HN -0.038 nan 8.300 nan 0.000 0.470 105 D N -0.842 119.613 120.400 0.093 0.000 2.339 105 D HA 0.003 4.643 4.640 0.000 0.000 0.217 105 D C -0.177 176.079 176.300 -0.075 0.000 1.050 105 D CA 0.375 54.376 54.000 0.001 0.000 0.856 105 D CB -0.019 40.786 40.800 0.009 0.000 0.922 105 D HN 0.237 nan 8.370 nan 0.000 0.518 106 N N 0.745 119.405 118.700 -0.067 0.000 2.558 106 N HA 0.216 4.956 4.740 0.000 0.000 0.285 106 N C -1.701 173.681 175.510 -0.213 0.000 1.112 106 N CA -0.394 52.552 53.050 -0.173 0.000 0.857 106 N CB 1.157 39.571 38.487 -0.121 0.000 1.376 106 N HN -0.093 nan 8.380 nan 0.000 0.526 107 I N 2.130 122.503 120.570 -0.328 0.000 2.465 107 I HA 0.347 4.517 4.170 0.000 0.000 0.291 107 I C 0.175 176.220 176.117 -0.119 0.000 1.014 107 I CA -0.415 60.734 61.300 -0.251 0.000 1.093 107 I CB 1.720 39.544 38.000 -0.292 0.000 1.267 107 I HN 0.244 nan 8.210 nan 0.000 0.431 108 T N 7.151 121.653 114.554 -0.087 0.000 2.779 108 T HA 0.606 4.956 4.350 0.000 0.000 0.280 108 T C -0.038 174.657 174.700 -0.008 0.000 0.987 108 T CA -0.397 61.672 62.100 -0.053 0.000 0.966 108 T CB 1.270 70.060 68.868 -0.130 0.000 0.933 108 T HN 0.271 nan 8.240 nan 0.000 0.442 109 L N 4.258 125.503 121.223 0.037 0.000 2.301 109 L HA 0.445 4.785 4.340 0.000 0.000 0.278 109 L C -0.468 176.428 176.870 0.043 0.000 1.022 109 L CA -1.002 53.866 54.840 0.047 0.000 0.854 109 L CB 1.111 43.208 42.059 0.063 0.000 1.226 109 L HN 0.385 nan 8.230 nan 0.000 0.429 110 L N 4.065 125.338 121.223 0.083 0.000 2.361 110 L HA 0.269 4.609 4.340 0.000 0.000 0.278 110 L C -0.411 176.607 176.870 0.246 0.000 1.113 110 L CA 0.238 55.156 54.840 0.131 0.000 0.849 110 L CB 0.656 42.785 42.059 0.118 0.000 1.155 110 L HN 0.596 nan 8.230 nan 0.000 0.452 111 C N 5.390 124.798 119.300 0.180 0.000 2.239 111 C HA 0.651 5.111 4.460 0.000 0.000 0.325 111 C C 1.071 176.207 174.990 0.244 0.000 1.231 111 C CA -0.842 58.285 59.018 0.181 0.000 1.652 111 C CB -0.322 27.515 27.740 0.161 0.000 2.284 111 C HN 1.035 nan 8.230 nan 0.000 0.499 112 G N 3.573 112.566 108.800 0.322 0.000 2.544 112 G HA2 0.505 4.465 3.960 0.000 0.000 0.242 112 G HA3 0.505 4.465 3.960 0.000 0.000 0.242 112 G C -0.178 174.831 174.900 0.181 0.000 1.247 112 G CA -0.086 45.234 45.100 0.367 0.000 0.840 112 G HN 0.679 nan 8.290 nan 0.000 0.578 113 R N 0.257 120.856 120.500 0.165 0.000 2.781 113 R HA 0.541 4.881 4.340 0.000 0.000 0.269 113 R C 0.078 176.439 176.300 0.101 0.000 1.025 113 R CA -0.715 55.382 56.100 -0.004 0.000 0.914 113 R CB 0.911 31.086 30.300 -0.209 0.000 1.236 113 R HN 0.541 nan 8.270 nan 0.000 0.465 114 F N 0.080 120.098 119.950 0.113 0.000 2.184 114 F HA -0.380 4.147 4.527 0.000 0.000 0.318 114 F C 1.676 177.523 175.800 0.079 0.000 0.994 114 F CA 1.216 59.267 58.000 0.084 0.000 0.913 114 F CB -0.875 38.162 39.000 0.063 0.000 4.133 114 F HN 0.508 nan 8.300 nan 0.000 0.138 115 E N 2.258 122.646 120.200 0.313 0.000 2.489 115 E HA 0.383 4.733 4.350 0.000 0.000 0.193 115 E C 1.103 177.811 176.600 0.179 0.000 1.057 115 E CA 1.005 57.516 56.400 0.185 0.000 0.866 115 E CB 0.169 29.947 29.700 0.130 0.000 0.916 115 E HN 0.809 nan 8.360 nan 0.000 0.500 116 G N 1.351 110.288 108.800 0.228 0.000 2.255 116 G HA2 -0.079 3.881 3.960 0.000 0.000 0.216 116 G HA3 -0.079 3.881 3.960 0.000 0.000 0.216 116 G C -0.897 174.128 174.900 0.208 0.000 1.307 116 G CA -0.380 44.874 45.100 0.257 0.000 1.162 116 G HN 0.192 nan 8.290 nan 0.000 0.494 117 I N -2.137 118.515 120.570 0.136 0.000 2.934 117 I HA 0.692 4.862 4.170 0.000 0.000 0.306 117 I C -0.675 175.437 176.117 -0.008 0.000 1.110 117 I CA -1.014 60.291 61.300 0.009 0.000 1.019 117 I CB 2.387 40.278 38.000 -0.181 0.000 1.227 117 I HN 0.543 nan 8.210 nan 0.000 0.434 118 D N 3.252 123.642 120.400 -0.017 0.000 2.487 118 D HA -0.085 4.556 4.640 0.000 0.000 0.243 118 D C 0.802 177.097 176.300 -0.009 0.000 1.154 118 D CA 0.584 54.584 54.000 0.000 0.000 0.876 118 D CB 1.356 42.157 40.800 0.002 0.000 1.161 118 D HN 0.787 nan 8.370 nan 0.000 0.478 119 E N 3.869 124.079 120.200 0.017 0.000 2.204 119 E HA -0.193 4.158 4.350 0.000 0.000 0.195 119 E C 1.786 178.397 176.600 0.019 0.000 0.990 119 E CA 1.213 57.624 56.400 0.018 0.000 0.821 119 E CB 0.152 29.874 29.700 0.037 0.000 0.750 119 E HN 0.475 nan 8.360 nan 0.000 0.477 120 R N -0.617 119.895 120.500 0.020 0.000 2.127 120 R HA -0.102 4.238 4.340 0.000 0.000 0.238 120 R C 2.264 178.595 176.300 0.051 0.000 1.134 120 R CA 1.293 57.408 56.100 0.025 0.000 0.975 120 R CB -0.311 29.989 30.300 0.000 0.000 0.865 120 R HN 0.114 nan 8.270 nan 0.000 0.447 121 V N 0.313 120.255 119.914 0.046 0.000 2.295 121 V HA -0.214 3.906 4.120 0.000 0.000 0.246 121 V C 2.306 178.490 176.094 0.150 0.000 1.049 121 V CA 1.602 63.983 62.300 0.135 0.000 1.024 121 V CB -0.352 31.499 31.823 0.047 0.000 0.648 121 V HN 0.117 nan 8.190 nan 0.000 0.447 122 V N 0.411 120.334 119.914 0.015 0.000 2.287 122 V HA -0.266 3.854 4.120 0.000 0.000 0.248 122 V C 2.277 178.405 176.094 0.058 0.000 1.053 122 V CA 2.315 64.623 62.300 0.013 0.000 1.027 122 V CB -0.698 31.127 31.823 0.004 0.000 0.646 122 V HN 0.559 nan 8.190 nan 0.000 0.447 123 D N -0.736 119.695 120.400 0.051 0.000 2.103 123 D HA -0.131 4.509 4.640 0.000 0.000 0.199 123 D C 1.868 178.172 176.300 0.007 0.000 0.978 123 D CA 1.117 55.136 54.000 0.032 0.000 0.829 123 D CB -0.359 40.461 40.800 0.034 0.000 0.981 123 D HN 0.434 nan 8.370 nan 0.000 0.464 124 F N 0.246 120.113 119.950 -0.138 0.000 2.171 124 F HA -0.212 4.315 4.527 0.000 0.000 0.300 124 F C 1.472 177.061 175.800 -0.350 0.000 1.090 124 F CA 1.302 59.126 58.000 -0.293 0.000 1.293 124 F CB -0.133 38.587 39.000 -0.466 0.000 1.013 124 F HN -0.057 nan 8.300 nan 0.000 0.486 125 Y N 0.486 120.755 120.300 -0.051 0.000 2.457 125 Y HA 0.219 4.769 4.550 0.000 0.000 0.263 125 Y C 0.510 176.336 175.900 -0.124 0.000 1.164 125 Y CA -0.503 57.521 58.100 -0.127 0.000 1.274 125 Y CB -0.223 38.227 38.460 -0.016 0.000 1.097 125 Y HN -0.147 nan 8.280 nan 0.000 0.523 126 K N 0.103 120.512 120.400 0.014 0.000 3.096 126 K HA -0.219 4.101 4.320 0.000 0.000 0.266 126 K C -0.536 176.085 176.600 0.034 0.000 1.043 126 K CA 0.402 56.690 56.287 0.002 0.000 0.758 126 K CB -2.436 30.041 32.500 -0.039 0.000 1.260 126 K HN 0.452 nan 8.250 nan 0.000 0.481 127 L N 0.844 122.107 121.223 0.067 0.000 2.540 127 L HA -0.018 4.323 4.340 0.000 0.000 0.276 127 L C 1.256 178.172 176.870 0.077 0.000 1.212 127 L CA 0.247 55.128 54.840 0.068 0.000 0.893 127 L CB 0.100 42.206 42.059 0.079 0.000 1.138 127 L HN 0.237 nan 8.230 nan 0.000 0.491 128 Q N 3.588 123.421 119.800 0.055 0.000 2.307 128 Q HA 0.140 4.480 4.340 0.000 0.000 0.259 128 Q C -0.700 175.357 176.000 0.095 0.000 0.998 128 Q CA -0.240 55.598 55.803 0.058 0.000 0.923 128 Q CB 0.709 29.460 28.738 0.022 0.000 1.196 128 Q HN 0.480 nan 8.270 nan 0.000 0.416 129 E N 2.360 122.623 120.200 0.106 0.000 2.313 129 E HA 0.310 4.660 4.350 0.000 0.000 0.276 129 E C -1.222 175.390 176.600 0.020 0.000 1.031 129 E CA -0.419 56.030 56.400 0.081 0.000 0.857 129 E CB 1.844 31.601 29.700 0.096 0.000 1.040 129 E HN 0.426 nan 8.360 nan 0.000 0.408 130 V N 2.178 122.071 119.914 -0.035 0.000 2.709 130 V HA 0.503 4.623 4.120 0.000 0.000 0.308 130 V C -1.098 174.943 176.094 -0.089 0.000 1.062 130 V CA -0.397 61.890 62.300 -0.022 0.000 0.901 130 V CB 2.156 33.987 31.823 0.013 0.000 1.003 130 V HN 0.646 nan 8.190 nan 0.000 0.425 131 S N 5.376 121.044 115.700 -0.054 0.000 2.502 131 S HA 0.486 4.956 4.470 0.000 0.000 0.304 131 S C 0.638 175.204 174.600 -0.057 0.000 1.097 131 S CA -0.382 57.756 58.200 -0.103 0.000 1.045 131 S CB 1.481 64.609 63.200 -0.120 0.000 1.019 131 S HN 1.053 nan 8.310 nan 0.000 0.481 132 I N 2.134 122.645 120.570 -0.098 0.000 3.684 132 I HA 0.585 4.755 4.170 0.000 0.000 0.304 132 I C 0.832 176.901 176.117 -0.080 0.000 1.278 132 I CA -0.040 61.260 61.300 0.000 0.000 1.272 132 I CB -0.376 37.636 38.000 0.020 0.000 1.029 132 I HN 0.697 nan 8.210 nan 0.000 0.458 133 G N 0.825 109.387 108.800 -0.396 0.000 2.328 133 G HA2 0.093 4.053 3.960 0.000 0.000 0.295 133 G HA3 0.093 4.053 3.960 0.000 0.000 0.295 133 G C -1.976 172.397 174.900 -0.879 0.000 1.413 133 G CA -0.524 44.157 45.100 -0.699 0.000 0.817 133 G HN 0.063 nan 8.290 nan 0.000 0.546 134 D N 0.209 120.264 120.400 -0.574 0.000 2.631 134 D HA 0.518 5.158 4.640 0.000 0.000 0.227 134 D C -0.661 175.541 176.300 -0.164 0.000 1.146 134 D CA -0.042 53.787 54.000 -0.284 0.000 1.009 134 D CB -0.682 40.064 40.800 -0.090 0.000 1.057 134 D HN 0.506 nan 8.370 nan 0.000 0.509 135 Y N -1.323 118.972 120.300 -0.009 0.000 2.604 135 Y HA 0.484 5.035 4.550 0.000 0.000 0.331 135 Y C -1.362 174.528 175.900 -0.016 0.000 1.158 135 Y CA -1.590 56.503 58.100 -0.011 0.000 1.056 135 Y CB 0.553 39.006 38.460 -0.012 0.000 1.330 135 Y HN -0.210 nan 8.280 nan 0.000 0.457 136 V N 4.224 124.245 119.914 0.179 0.000 2.370 136 V HA 0.420 4.540 4.120 0.000 0.000 0.279 136 V C 0.070 176.228 176.094 0.107 0.000 1.029 136 V CA -0.513 61.846 62.300 0.098 0.000 0.870 136 V CB 0.897 32.753 31.823 0.056 0.000 0.984 136 V HN 0.715 nan 8.190 nan 0.000 0.451 137 L N 3.061 124.338 121.223 0.090 0.000 2.400 137 L HA 0.414 4.754 4.340 0.000 0.000 0.264 137 L C 1.488 178.370 176.870 0.021 0.000 1.061 137 L CA -0.336 54.539 54.840 0.059 0.000 0.799 137 L CB 1.543 43.642 42.059 0.067 0.000 1.240 137 L HN 0.571 nan 8.230 nan 0.000 0.461 138 S N -0.403 115.294 115.700 -0.004 0.000 2.453 138 S HA 0.115 4.585 4.470 0.000 0.000 0.231 138 S C 0.416 175.010 174.600 -0.011 0.000 1.005 138 S CA 0.839 59.028 58.200 -0.018 0.000 0.949 138 S CB 0.079 63.249 63.200 -0.051 0.000 0.774 138 S HN 0.843 nan 8.310 nan 0.000 0.510 139 G N -1.116 107.685 108.800 0.002 0.000 2.550 139 G HA2 0.470 4.430 3.960 0.000 0.000 0.293 139 G HA3 0.470 4.430 3.960 0.000 0.000 0.293 139 G C 0.283 175.199 174.900 0.026 0.000 1.402 139 G CA -0.123 44.994 45.100 0.028 0.000 0.784 139 G HN 0.055 nan 8.290 nan 0.000 0.482 140 G N -0.884 107.942 108.800 0.044 0.000 2.744 140 G HA2 0.176 4.136 3.960 0.000 0.000 0.211 140 G HA3 0.176 4.136 3.960 0.000 0.000 0.211 140 G C 1.068 176.007 174.900 0.066 0.000 1.143 140 G CA 1.115 46.223 45.100 0.014 0.000 0.788 140 G HN 0.545 nan 8.290 nan 0.000 0.534 141 E N 0.404 120.678 120.200 0.125 0.000 2.077 141 E HA -0.040 4.310 4.350 0.000 0.000 0.193 141 E C 2.434 179.093 176.600 0.097 0.000 0.989 141 E CA 0.578 57.106 56.400 0.214 0.000 0.800 141 E CB -0.216 29.620 29.700 0.227 0.000 0.746 141 E HN 0.397 nan 8.360 nan 0.000 0.452 142 L N -0.103 121.124 121.223 0.006 0.000 2.093 142 L HA -0.094 4.246 4.340 0.000 0.000 0.208 142 L C 2.327 179.182 176.870 -0.025 0.000 1.085 142 L CA 0.897 55.715 54.840 -0.037 0.000 0.755 142 L CB -0.422 41.611 42.059 -0.044 0.000 0.904 142 L HN 0.166 nan 8.230 nan 0.000 0.435 143 A N 0.131 122.939 122.820 -0.019 0.000 1.902 143 A HA -0.166 4.154 4.320 0.000 0.000 0.217 143 A C 2.541 180.058 177.584 -0.112 0.000 1.181 143 A CA 1.663 53.660 52.037 -0.067 0.000 0.623 143 A CB -0.648 18.302 19.000 -0.085 0.000 0.818 143 A HN 0.388 nan 8.150 nan 0.000 0.443 144 A N -0.411 122.387 122.820 -0.036 0.000 1.883 144 A HA -0.163 4.157 4.320 0.000 0.000 0.217 144 A C 2.269 179.826 177.584 -0.045 0.000 1.186 144 A CA 1.930 53.953 52.037 -0.024 0.000 0.624 144 A CB -0.589 18.475 19.000 0.108 0.000 0.822 144 A HN 0.539 nan 8.150 nan 0.000 0.444 145 M N -0.854 118.761 119.600 0.025 0.000 2.108 145 M HA -0.153 4.327 4.480 0.000 0.000 0.261 145 M C 2.131 178.365 176.300 -0.109 0.000 1.066 145 M CA 1.510 56.797 55.300 -0.022 0.000 1.107 145 M CB -0.552 32.017 32.600 -0.051 0.000 1.356 145 M HN 0.252 nan 8.290 nan 0.000 0.406 146 V N 0.782 120.629 119.914 -0.112 0.000 2.287 146 V HA -0.290 3.831 4.120 0.000 0.000 0.248 146 V C 2.202 178.185 176.094 -0.186 0.000 1.053 146 V CA 1.974 64.209 62.300 -0.108 0.000 1.027 146 V CB -0.523 31.262 31.823 -0.063 0.000 0.646 146 V HN 0.419 nan 8.190 nan 0.000 0.447 147 I N -0.618 119.720 120.570 -0.386 0.000 2.179 147 I HA -0.266 3.905 4.170 0.000 0.000 0.242 147 I C 2.233 178.153 176.117 -0.327 0.000 1.088 147 I CA 1.834 62.777 61.300 -0.595 0.000 1.357 147 I CB -0.277 37.306 38.000 -0.695 0.000 1.051 147 I HN 0.230 nan 8.210 nan 0.000 0.409 148 I N 0.273 120.571 120.570 -0.454 0.000 2.252 148 I HA -0.291 3.879 4.170 0.000 0.000 0.245 148 I C 2.295 178.088 176.117 -0.541 0.000 1.102 148 I CA 1.366 62.190 61.300 -0.794 0.000 1.385 148 I CB -0.442 37.080 38.000 -0.797 0.000 1.064 148 I HN 0.275 nan 8.210 nan 0.000 0.414 149 D N 0.793 120.999 120.400 -0.323 0.000 2.104 149 D HA -0.185 4.455 4.640 0.000 0.000 0.194 149 D C 2.083 178.292 176.300 -0.151 0.000 0.994 149 D CA 1.942 55.805 54.000 -0.228 0.000 0.830 149 D CB -0.102 40.624 40.800 -0.124 0.000 0.959 149 D HN 0.171 nan 8.370 nan 0.000 0.452 150 T N -0.588 113.940 114.554 -0.044 0.000 2.652 150 T HA -0.184 4.166 4.350 0.000 0.000 0.267 150 T C 2.304 177.029 174.700 0.043 0.000 1.039 150 T CA 1.542 63.681 62.100 0.065 0.000 1.153 150 T CB -0.753 68.299 68.868 0.307 0.000 0.863 150 T HN 0.277 nan 8.240 nan 0.000 0.428 151 C N 0.840 120.177 119.300 0.062 0.000 2.446 151 C HA 0.040 4.500 4.460 0.000 0.000 0.277 151 C C 2.899 177.890 174.990 0.002 0.000 1.275 151 C CA 0.014 59.097 59.018 0.109 0.000 1.727 151 C CB -1.126 26.802 27.740 0.314 0.000 2.010 151 C HN 0.360 nan 8.230 nan 0.000 0.486 152 V N 0.930 120.736 119.914 -0.180 0.000 2.407 152 V HA -0.198 3.922 4.120 0.000 0.000 0.248 152 V C 2.521 178.485 176.094 -0.218 0.000 1.055 152 V CA 1.685 63.779 62.300 -0.344 0.000 1.049 152 V CB -0.696 30.554 31.823 -0.954 0.000 0.662 152 V HN 0.499 nan 8.190 nan 0.000 0.455 153 R N -0.501 119.904 120.500 -0.158 0.000 2.200 153 R HA -0.089 4.251 4.340 0.000 0.000 0.234 153 R C 1.924 178.198 176.300 -0.043 0.000 1.127 153 R CA 1.304 57.353 56.100 -0.085 0.000 0.989 153 R CB -0.253 30.009 30.300 -0.063 0.000 0.869 153 R HN 0.485 nan 8.270 nan 0.000 0.459 154 M N 0.116 119.698 119.600 -0.030 0.000 2.428 154 M HA 0.083 4.563 4.480 0.000 0.000 0.239 154 M C -0.083 176.221 176.300 0.007 0.000 1.121 154 M CA 0.022 55.319 55.300 -0.005 0.000 1.019 154 M CB 0.971 33.575 32.600 0.006 0.000 1.485 154 M HN -0.191 nan 8.290 nan 0.000 0.484 155 V N 3.108 123.024 119.914 0.003 0.000 2.521 155 V HA 0.104 4.224 4.120 0.000 0.000 0.286 155 V C -2.027 174.087 176.094 0.034 0.000 1.034 155 V CA -1.286 61.032 62.300 0.030 0.000 1.045 155 V CB -0.048 31.805 31.823 0.051 0.000 0.974 155 V HN 0.099 nan 8.190 nan 0.000 0.480 156 P HA 0.153 nan 4.420 nan 0.000 0.261 156 P C 0.978 178.308 177.300 0.050 0.000 1.173 156 P CA 1.540 64.662 63.100 0.037 0.000 0.760 156 P CB 0.407 32.127 31.700 0.034 0.000 0.783 157 G N 1.323 110.150 108.800 0.044 0.000 2.234 157 G HA2 -0.293 3.667 3.960 0.000 0.000 0.235 157 G HA3 -0.293 3.667 3.960 0.000 0.000 0.235 157 G C 0.938 175.875 174.900 0.062 0.000 0.997 157 G CA 0.207 45.339 45.100 0.054 0.000 0.623 157 G HN 0.392 nan 8.290 nan 0.000 0.514 158 V N 0.867 120.816 119.914 0.059 0.000 2.302 158 V HA 0.079 4.199 4.120 0.000 0.000 0.243 158 V C 2.455 178.571 176.094 0.037 0.000 1.036 158 V CA 2.000 64.335 62.300 0.059 0.000 1.020 158 V CB -0.284 31.551 31.823 0.021 0.000 0.657 158 V HN 0.390 nan 8.190 nan 0.000 0.453 159 I N -1.381 119.201 120.570 0.019 0.000 3.565 159 I HA 0.391 4.561 4.170 0.000 0.000 0.287 159 I C 0.954 177.080 176.117 0.016 0.000 1.193 159 I CA 1.200 62.507 61.300 0.012 0.000 1.402 159 I CB -0.313 37.686 38.000 -0.002 0.000 1.284 159 I HN 0.398 nan 8.210 nan 0.000 0.454 160 G N 0.961 109.770 108.800 0.016 0.000 2.660 160 G HA2 0.401 4.361 3.960 0.000 0.000 0.290 160 G HA3 0.401 4.361 3.960 0.000 0.000 0.290 160 G C -0.992 173.920 174.900 0.020 0.000 1.432 160 G CA -0.559 44.551 45.100 0.017 0.000 0.807 160 G HN 0.228 nan 8.290 nan 0.000 0.485 175 E N 0.711 120.794 120.200 -0.195 0.000 2.601 175 E HA 0.280 4.630 4.350 0.000 0.000 0.219 175 E C 0.178 176.662 176.600 -0.194 0.000 0.964 175 E CA -0.141 56.138 56.400 -0.202 0.000 1.050 175 E CB 0.632 30.279 29.700 -0.089 0.000 1.068 175 E HN 0.950 nan 8.360 nan 0.000 0.496 176 Y N 0.678 120.982 120.300 0.007 0.000 2.550 176 Y HA 0.247 4.798 4.550 0.000 0.000 0.343 176 Y C -1.980 173.956 175.900 0.059 0.000 1.245 176 Y CA -2.479 55.633 58.100 0.022 0.000 1.462 176 Y CB -0.808 37.696 38.460 0.073 0.000 1.340 176 Y HN -0.137 nan 8.280 nan 0.000 0.604 177 P HA 0.092 nan 4.420 nan 0.000 0.269 177 P C -1.148 176.327 177.300 0.291 0.000 1.209 177 P CA -0.116 63.099 63.100 0.192 0.000 0.776 177 P CB 1.003 32.846 31.700 0.238 0.000 0.876 178 Q N 1.024 120.774 119.800 -0.082 0.000 2.387 178 Q HA 0.530 4.870 4.340 0.000 0.000 0.273 178 Q C -1.120 174.621 176.000 -0.432 0.000 1.089 178 Q CA -0.574 55.214 55.803 -0.026 0.000 0.824 178 Q CB 2.217 30.970 28.738 0.026 0.000 1.367 178 Q HN 0.455 nan 8.270 nan 0.000 0.443 179 Y N -0.876 119.460 120.300 0.060 0.000 2.571 179 Y HA 0.566 5.116 4.550 0.000 0.000 0.341 179 Y C 0.047 175.940 175.900 -0.011 0.000 1.076 179 Y CA -0.637 57.468 58.100 0.008 0.000 1.029 179 Y CB 2.594 41.050 38.460 -0.007 0.000 1.308 179 Y HN 0.606 nan 8.280 nan 0.000 0.461 180 T N 0.757 115.381 114.554 0.117 0.000 2.754 180 T HA 0.479 4.829 4.350 0.000 0.000 0.296 180 T C -1.197 173.522 174.700 0.032 0.000 1.205 180 T CA -1.109 61.022 62.100 0.052 0.000 1.009 180 T CB 1.011 69.885 68.868 0.009 0.000 1.368 180 T HN 0.674 nan 8.240 nan 0.000 0.509 181 R N 1.615 122.123 120.500 0.013 0.000 2.734 181 R HA 0.346 4.686 4.340 0.000 0.000 0.266 181 R C -2.164 174.130 176.300 -0.010 0.000 1.044 181 R CA -1.036 55.071 56.100 0.011 0.000 1.128 181 R CB -0.943 29.362 30.300 0.009 0.000 1.010 181 R HN 0.465 nan 8.270 nan 0.000 0.461 182 P HA 0.153 nan 4.420 nan 0.000 0.279 182 P C -0.015 177.329 177.300 0.073 0.000 1.252 182 P CA -0.457 62.676 63.100 0.055 0.000 0.811 182 P CB 0.984 32.739 31.700 0.092 0.000 1.035 183 A N 0.978 123.830 122.820 0.053 0.000 2.019 183 A HA -0.001 4.319 4.320 0.000 0.000 0.219 183 A C 1.269 178.892 177.584 0.065 0.000 1.164 183 A CA 1.385 53.444 52.037 0.037 0.000 0.644 183 A CB -0.551 18.454 19.000 0.008 0.000 0.805 183 A HN 0.591 nan 8.150 nan 0.000 0.449 184 S N -2.496 113.264 115.700 0.100 0.000 2.547 184 S HA 0.542 5.012 4.470 0.000 0.000 0.281 184 S C -1.866 172.869 174.600 0.225 0.000 1.118 184 S CA -0.463 57.813 58.200 0.128 0.000 0.947 184 S CB 1.193 64.432 63.200 0.065 0.000 1.053 184 S HN 0.665 nan 8.310 nan 0.000 0.482 185 W N 5.044 126.356 121.300 0.020 0.000 3.544 185 W HA 0.443 5.103 4.660 0.000 0.000 0.326 185 W C -0.498 176.035 176.519 0.024 0.000 1.137 185 W CA -0.660 56.699 57.345 0.024 0.000 1.252 185 W CB 0.386 29.867 29.460 0.034 0.000 1.302 185 W HN 0.872 nan 8.180 nan 0.000 0.467 186 K N 4.648 124.682 120.400 -0.610 0.000 3.035 186 K HA -0.167 4.153 4.320 0.000 0.000 0.262 186 K C 1.083 177.498 176.600 -0.308 0.000 1.024 186 K CA 1.622 57.532 56.287 -0.627 0.000 0.748 186 K CB -1.342 30.462 32.500 -1.160 0.000 1.247 186 K HN 1.539 nan 8.250 nan 0.000 0.482 187 G N -0.467 108.242 108.800 -0.152 0.000 2.162 187 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 187 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 187 G C 0.019 174.905 174.900 -0.022 0.000 0.976 187 G CA 0.621 45.678 45.100 -0.072 0.000 0.655 187 G HN 0.307 nan 8.290 nan 0.000 0.533 188 M N 0.557 120.169 119.600 0.020 0.000 2.149 188 M HA 0.549 5.029 4.480 0.000 0.000 0.342 188 M C -0.284 176.087 176.300 0.119 0.000 1.068 188 M CA -0.607 54.749 55.300 0.092 0.000 0.991 188 M CB 1.645 34.349 32.600 0.174 0.000 1.596 188 M HN 0.071 nan 8.290 nan 0.000 0.439 189 E N 1.881 122.116 120.200 0.059 0.000 2.266 189 E HA 0.361 4.711 4.350 0.000 0.000 0.277 189 E C -0.744 175.824 176.600 -0.053 0.000 1.018 189 E CA -0.335 56.072 56.400 0.011 0.000 0.840 189 E CB 1.374 31.060 29.700 -0.023 0.000 1.082 189 E HN 0.384 nan 8.360 nan 0.000 0.395 190 V N 5.066 124.909 119.914 -0.117 0.000 2.763 190 V HA 0.072 4.192 4.120 0.000 0.000 0.306 190 V C -1.992 173.861 176.094 -0.401 0.000 1.059 190 V CA -1.232 60.850 62.300 -0.363 0.000 1.138 190 V CB 0.306 31.971 31.823 -0.264 0.000 0.940 190 V HN 0.684 nan 8.190 nan 0.000 0.489 191 P HA 0.007 nan 4.420 nan 0.000 0.260 191 P C 0.793 177.827 177.300 -0.444 0.000 1.185 191 P CA 0.354 63.164 63.100 -0.482 0.000 0.763 191 P CB 0.412 31.679 31.700 -0.723 0.000 0.776 192 E N 2.812 122.843 120.200 -0.282 0.000 2.160 192 E HA -0.183 4.167 4.350 0.000 0.000 0.195 192 E C 1.635 178.090 176.600 -0.243 0.000 0.991 192 E CA 0.805 57.076 56.400 -0.215 0.000 0.810 192 E CB -0.065 29.555 29.700 -0.133 0.000 0.742 192 E HN 0.214 nan 8.360 nan 0.000 0.466 193 V N 0.909 120.634 119.914 -0.315 0.000 2.453 193 V HA -0.240 3.880 4.120 0.000 0.000 0.252 193 V C 1.944 177.855 176.094 -0.305 0.000 1.068 193 V CA 1.543 63.668 62.300 -0.292 0.000 1.070 193 V CB -0.246 31.377 31.823 -0.333 0.000 0.664 193 V HN 0.334 nan 8.190 nan 0.000 0.461 194 L N -0.745 120.233 121.223 -0.409 0.000 2.465 194 L HA -0.019 4.321 4.340 0.000 0.000 0.224 194 L C 1.811 178.571 176.870 -0.184 0.000 1.145 194 L CA 0.881 55.530 54.840 -0.319 0.000 0.834 194 L CB -0.273 41.553 42.059 -0.388 0.000 0.944 194 L HN 0.340 nan 8.230 nan 0.000 0.451 195 L N -1.056 120.068 121.223 -0.165 0.000 2.693 195 L HA 0.071 4.411 4.340 0.000 0.000 0.235 195 L C 2.053 178.876 176.870 -0.079 0.000 1.127 195 L CA 0.296 55.072 54.840 -0.106 0.000 0.914 195 L CB -0.145 41.854 42.059 -0.101 0.000 1.193 195 L HN 0.242 nan 8.230 nan 0.000 0.502 196 T N -4.154 110.349 114.554 -0.085 0.000 3.081 196 T HA 0.115 4.465 4.350 0.000 0.000 0.250 196 T C 1.611 176.289 174.700 -0.036 0.000 1.100 196 T CA 0.550 62.615 62.100 -0.059 0.000 1.038 196 T CB 0.348 69.178 68.868 -0.062 0.000 0.962 196 T HN 0.371 nan 8.240 nan 0.000 0.516 197 G N 2.128 110.908 108.800 -0.033 0.000 2.212 197 G HA2 -0.311 3.649 3.960 0.000 0.000 0.267 197 G HA3 -0.311 3.649 3.960 0.000 0.000 0.267 197 G C 0.121 175.030 174.900 0.015 0.000 1.002 197 G CA 0.249 45.346 45.100 -0.006 0.000 0.729 197 G HN 0.731 nan 8.290 nan 0.000 0.517 198 N N 0.276 118.975 118.700 -0.001 0.000 2.555 198 N HA 0.246 4.986 4.740 0.000 0.000 0.244 198 N C 1.214 176.741 175.510 0.029 0.000 1.114 198 N CA -0.041 53.017 53.050 0.013 0.000 0.963 198 N CB 0.260 38.739 38.487 -0.012 0.000 1.276 198 N HN 0.462 nan 8.380 nan 0.000 0.510 199 H N 2.718 121.776 119.070 -0.020 0.000 2.352 199 H HA -0.045 4.512 4.556 0.000 0.000 0.299 199 H C 1.732 177.055 175.328 -0.008 0.000 1.097 199 H CA 2.453 58.492 56.048 -0.016 0.000 1.311 199 H CB -0.061 29.695 29.762 -0.009 0.000 1.377 199 H HN 0.625 nan 8.280 nan 0.000 0.504 200 G N 0.321 109.104 108.800 -0.029 0.000 2.446 200 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 200 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 200 G C 1.548 176.405 174.900 -0.072 0.000 1.168 200 G CA 0.876 45.940 45.100 -0.062 0.000 0.771 200 G HN 0.420 nan 8.290 nan 0.000 0.551 201 E N 0.274 120.450 120.200 -0.041 0.000 2.208 201 E HA 0.013 4.363 4.350 0.000 0.000 0.193 201 E C 2.583 179.177 176.600 -0.010 0.000 0.988 201 E CA 0.251 56.642 56.400 -0.014 0.000 0.828 201 E CB -0.052 29.643 29.700 -0.009 0.000 0.763 201 E HN 0.527 nan 8.360 nan 0.000 0.478 202 I N 1.493 122.017 120.570 -0.076 0.000 2.202 202 I HA -0.258 3.912 4.170 0.000 0.000 0.242 202 I C 2.902 178.972 176.117 -0.077 0.000 1.091 202 I CA 1.674 62.920 61.300 -0.089 0.000 1.368 202 I CB -0.538 37.381 38.000 -0.134 0.000 1.058 202 I HN 0.103 nan 8.210 nan 0.000 0.410 203 E N 1.505 121.587 120.200 -0.195 0.000 2.038 203 E HA -0.331 4.019 4.350 0.000 0.000 0.195 203 E C 2.142 178.698 176.600 -0.073 0.000 1.000 203 E CA 1.944 58.231 56.400 -0.188 0.000 0.803 203 E CB -0.734 28.802 29.700 -0.273 0.000 0.750 203 E HN 0.484 nan 8.360 nan 0.000 0.448 204 K N -1.261 119.116 120.400 -0.037 0.000 2.034 204 K HA -0.218 4.102 4.320 0.000 0.000 0.214 204 K C 2.108 178.735 176.600 0.045 0.000 1.051 204 K CA 2.111 58.401 56.287 0.005 0.000 0.931 204 K CB -0.498 32.014 32.500 0.019 0.000 0.715 204 K HN 0.624 nan 8.250 nan 0.000 0.446 205 W N 1.270 122.513 121.300 -0.096 0.000 2.363 205 W HA -0.147 4.513 4.660 0.000 0.000 0.296 205 W C 2.019 178.490 176.519 -0.080 0.000 1.212 205 W CA 1.582 58.881 57.345 -0.076 0.000 1.260 205 W CB 0.038 29.449 29.460 -0.081 0.000 1.131 205 W HN 0.023 nan 8.180 nan 0.000 0.530 206 R N -0.203 120.386 120.500 0.149 0.000 2.062 206 R HA -0.098 4.242 4.340 0.000 0.000 0.231 206 R C 2.417 178.669 176.300 -0.080 0.000 1.136 206 R CA 1.693 57.757 56.100 -0.059 0.000 0.948 206 R CB -0.620 29.431 30.300 -0.416 0.000 0.845 206 R HN 0.090 nan 8.270 nan 0.000 0.430 207 R N 0.477 120.948 120.500 -0.050 0.000 2.112 207 R HA -0.189 4.151 4.340 0.000 0.000 0.242 207 R C 2.097 178.348 176.300 -0.080 0.000 1.137 207 R CA 1.894 57.976 56.100 -0.030 0.000 0.944 207 R CB -0.356 29.930 30.300 -0.025 0.000 0.857 207 R HN 0.243 nan 8.270 nan 0.000 0.435 208 N N 0.041 118.655 118.700 -0.142 0.000 2.061 208 N HA -0.175 4.566 4.740 0.000 0.000 0.193 208 N C 1.554 176.919 175.510 -0.242 0.000 1.030 208 N CA 1.745 54.682 53.050 -0.188 0.000 0.856 208 N CB -0.324 38.026 38.487 -0.227 0.000 1.023 208 N HN 0.291 nan 8.380 nan 0.000 0.424 209 A N 0.057 122.642 122.820 -0.392 0.000 2.067 209 A HA -0.020 4.300 4.320 0.000 0.000 0.219 209 A C 1.430 178.919 177.584 -0.158 0.000 1.158 209 A CA 1.159 52.964 52.037 -0.387 0.000 0.661 209 A CB -0.252 18.329 19.000 -0.699 0.000 0.801 209 A HN 0.472 nan 8.150 nan 0.000 0.452 210 S N 0.000 115.654 115.700 -0.076 0.000 2.498 210 S HA 0.000 4.470 4.470 0.000 0.000 0.327 210 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 210 S CB 0.000 63.225 63.200 0.042 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517