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 3ek5_1_C DATA FIRST_RESID 2 DATA SEQUENCE SELSYRRILL KLSGEALMGD GDYGIDPKVI NRLAHEVIEA QQAGAQVALV DATA SEQUENCE IGGGNIFRGA GLAASGMDRV TGDHMGMLAT VINALAMQDA LEKLGAKVRV DATA SEQUENCE MSAIKINDVC EDFIRRRAIR HLEKGRIAIF AAGTGNPFFT TDSGAALRAI DATA SEQUENCE EIGADLLLKA TKVDGVYDKD PKKHSDAVRY DSLTYDEVIM QGLEVMDTAA DATA SEQUENCE FALARDSDLP LRIFGMSEPG VLLRILHGAQ IGTLVQGRS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.211 58.200 0.019 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 E N 0.961 121.186 120.200 0.042 0.000 2.478 3 E HA 0.158 4.503 4.350 -0.009 0.000 0.198 3 E C -0.179 176.505 176.600 0.140 0.000 1.046 3 E CA 0.213 56.641 56.400 0.047 0.000 0.870 3 E CB 0.050 29.755 29.700 0.008 0.000 0.818 3 E HN 0.513 nan 8.360 nan 0.000 0.527 4 L N 0.425 121.719 121.223 0.118 0.000 2.350 4 L HA 0.124 4.459 4.340 -0.009 0.000 0.275 4 L C 1.079 177.947 176.870 -0.004 0.000 1.099 4 L CA -0.320 54.581 54.840 0.101 0.000 0.808 4 L CB 1.679 43.773 42.059 0.060 0.000 1.149 4 L HN -0.060 nan 8.230 nan 0.000 0.442 5 S N 1.241 116.897 115.700 -0.072 0.000 2.558 5 S HA 0.149 4.614 4.470 -0.009 0.000 0.217 5 S C -0.799 173.438 174.600 -0.605 0.000 0.975 5 S CA 0.316 58.298 58.200 -0.363 0.000 0.912 5 S CB -0.034 62.867 63.200 -0.498 0.000 0.776 5 S HN 0.405 nan 8.310 nan 0.000 0.526 6 Y N -0.541 119.759 120.300 -0.000 0.000 2.348 6 Y HA 0.397 4.942 4.550 -0.009 0.000 0.321 6 Y C 0.490 176.385 175.900 -0.009 0.000 1.163 6 Y CA -0.979 57.117 58.100 -0.007 0.000 1.070 6 Y CB 1.104 39.552 38.460 -0.020 0.000 1.250 6 Y HN -0.246 nan 8.280 nan 0.000 0.425 7 R N 0.844 121.427 120.500 0.139 0.000 2.123 7 R HA 0.247 4.582 4.340 -0.009 0.000 0.209 7 R C 0.329 176.674 176.300 0.074 0.000 1.078 7 R CA 0.295 56.444 56.100 0.081 0.000 1.028 7 R CB 0.554 30.887 30.300 0.055 0.000 0.939 7 R HN 0.466 nan 8.270 nan 0.000 0.463 8 R N 1.547 122.098 120.500 0.085 0.000 2.343 8 R HA 0.374 4.709 4.340 -0.009 0.000 0.320 8 R C -1.100 175.238 176.300 0.063 0.000 0.956 8 R CA -0.373 55.769 56.100 0.070 0.000 0.836 8 R CB 0.802 31.146 30.300 0.072 0.000 1.151 8 R HN 0.143 nan 8.270 nan 0.000 0.450 9 I N 1.399 121.994 120.570 0.043 0.000 2.934 9 I HA 0.554 4.719 4.170 -0.009 0.000 0.306 9 I C -1.730 174.410 176.117 0.039 0.000 1.110 9 I CA -1.337 59.972 61.300 0.016 0.000 1.019 9 I CB 2.327 40.309 38.000 -0.030 0.000 1.227 9 I HN 0.563 nan 8.210 nan 0.000 0.434 10 L N 5.144 126.393 121.223 0.043 0.000 2.349 10 L HA 0.586 4.921 4.340 -0.009 0.000 0.278 10 L C -1.577 175.331 176.870 0.064 0.000 0.996 10 L CA -0.841 54.043 54.840 0.073 0.000 0.825 10 L CB 1.659 43.786 42.059 0.115 0.000 1.243 10 L HN 0.720 nan 8.230 nan 0.000 0.412 11 L N 6.022 127.284 121.223 0.065 0.000 2.272 11 L HA 0.511 4.846 4.340 -0.009 0.000 0.289 11 L C -0.748 176.168 176.870 0.077 0.000 1.032 11 L CA 0.042 54.935 54.840 0.087 0.000 0.810 11 L CB 0.957 43.071 42.059 0.090 0.000 1.205 11 L HN 0.541 nan 8.230 nan 0.000 0.422 12 K N 5.544 125.992 120.400 0.080 0.000 2.274 12 K HA 0.558 4.873 4.320 -0.009 0.000 0.262 12 K C -1.806 174.811 176.600 0.028 0.000 0.961 12 K CA -0.514 55.807 56.287 0.057 0.000 0.833 12 K CB 1.185 33.723 32.500 0.063 0.000 1.102 12 K HN 0.636 nan 8.250 nan 0.000 0.436 13 L N 1.845 123.076 121.223 0.013 0.000 2.341 13 L HA 0.369 4.704 4.340 -0.009 0.000 0.267 13 L C 0.375 177.241 176.870 -0.007 0.000 1.009 13 L CA -0.596 54.235 54.840 -0.015 0.000 0.819 13 L CB 1.733 43.779 42.059 -0.022 0.000 1.323 13 L HN 0.760 nan 8.230 nan 0.000 0.425 14 S N 0.095 115.785 115.700 -0.018 0.000 2.608 14 S HA 0.322 4.787 4.470 -0.009 0.000 0.261 14 S C 1.185 175.779 174.600 -0.010 0.000 1.314 14 S CA 0.057 58.252 58.200 -0.007 0.000 0.992 14 S CB 1.115 64.307 63.200 -0.012 0.000 0.935 14 S HN 0.804 nan 8.310 nan 0.000 0.564 15 G N 0.329 109.128 108.800 -0.003 0.000 2.430 15 G HA2 -0.029 3.926 3.960 -0.009 0.000 0.216 15 G HA3 -0.029 3.926 3.960 -0.009 0.000 0.216 15 G C 1.041 175.925 174.900 -0.027 0.000 1.146 15 G CA 0.354 45.447 45.100 -0.012 0.000 0.793 15 G HN 0.763 nan 8.290 nan 0.000 0.537 16 E N 0.867 121.054 120.200 -0.021 0.000 2.265 16 E HA 0.054 4.399 4.350 -0.009 0.000 0.196 16 E C 2.606 179.187 176.600 -0.032 0.000 0.996 16 E CA 0.817 57.201 56.400 -0.027 0.000 0.832 16 E CB -0.273 29.415 29.700 -0.020 0.000 0.756 16 E HN 0.379 nan 8.360 nan 0.000 0.491 17 A N 0.203 123.003 122.820 -0.033 0.000 2.178 17 A HA -0.099 4.216 4.320 -0.009 0.000 0.218 17 A C 1.861 179.425 177.584 -0.033 0.000 1.157 17 A CA 0.818 52.833 52.037 -0.037 0.000 0.689 17 A CB -0.328 18.646 19.000 -0.043 0.000 0.787 17 A HN 0.228 nan 8.150 nan 0.000 0.465 18 L N -1.555 119.647 121.223 -0.036 0.000 2.477 18 L HA 0.061 4.396 4.340 -0.009 0.000 0.220 18 L C 2.372 179.218 176.870 -0.041 0.000 1.106 18 L CA 0.310 55.127 54.840 -0.037 0.000 0.851 18 L CB -0.270 41.762 42.059 -0.045 0.000 0.994 18 L HN 0.429 nan 8.230 nan 0.000 0.462 19 M N -0.741 118.834 119.600 -0.042 0.000 2.349 19 M HA 0.086 4.560 4.480 -0.009 0.000 0.266 19 M C 1.634 177.921 176.300 -0.021 0.000 1.076 19 M CA 1.011 56.288 55.300 -0.039 0.000 1.126 19 M CB -0.322 32.257 32.600 -0.034 0.000 1.392 19 M HN 0.381 nan 8.290 nan 0.000 0.440 20 G N 1.259 110.047 108.800 -0.020 0.000 2.536 20 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.280 20 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.280 20 G C 0.220 175.114 174.900 -0.009 0.000 1.152 20 G CA 0.388 45.480 45.100 -0.014 0.000 0.970 20 G HN 0.379 nan 8.290 nan 0.000 0.549 21 D N 1.971 122.368 120.400 -0.004 0.000 2.346 21 D HA 0.265 4.900 4.640 -0.009 0.000 0.206 21 D C 1.717 178.021 176.300 0.006 0.000 1.001 21 D CA 1.089 55.088 54.000 -0.001 0.000 0.871 21 D CB -0.380 40.419 40.800 -0.001 0.000 0.943 21 D HN 0.682 nan 8.370 nan 0.000 0.518 22 G N 0.452 109.259 108.800 0.011 0.000 2.667 22 G HA2 0.001 3.956 3.960 -0.009 0.000 0.250 22 G HA3 0.001 3.956 3.960 -0.009 0.000 0.250 22 G C 0.124 175.047 174.900 0.038 0.000 1.212 22 G CA -0.171 44.945 45.100 0.027 0.000 0.874 22 G HN -0.065 nan 8.290 nan 0.000 0.561 23 D N -1.957 118.483 120.400 0.067 0.000 2.462 23 D HA 0.247 4.881 4.640 -0.009 0.000 0.221 23 D C -0.862 175.543 176.300 0.175 0.000 1.173 23 D CA -0.197 53.852 54.000 0.081 0.000 0.831 23 D CB -0.038 40.796 40.800 0.056 0.000 1.001 23 D HN 0.282 nan 8.370 nan 0.000 0.499 24 Y N -1.471 118.824 120.300 -0.008 0.000 2.583 24 Y HA 0.409 4.954 4.550 -0.009 0.000 0.330 24 Y C 0.360 176.261 175.900 0.002 0.000 1.185 24 Y CA 0.145 58.242 58.100 -0.004 0.000 1.107 24 Y CB 0.569 39.027 38.460 -0.004 0.000 1.344 24 Y HN 0.075 nan 8.280 nan 0.000 0.463 25 G N 3.290 111.586 108.800 -0.840 0.000 2.512 25 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.254 25 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.254 25 G C -1.339 173.420 174.900 -0.234 0.000 1.199 25 G CA -0.087 44.670 45.100 -0.572 0.000 0.941 25 G HN 0.936 nan 8.290 nan 0.000 0.569 26 I N 0.940 121.437 120.570 -0.122 0.000 2.498 26 I HA 0.336 4.501 4.170 -0.009 0.000 0.290 26 I C -0.962 175.136 176.117 -0.032 0.000 1.032 26 I CA -0.676 60.582 61.300 -0.070 0.000 1.073 26 I CB 2.049 40.014 38.000 -0.058 0.000 1.251 26 I HN 0.543 nan 8.210 nan 0.000 0.426 27 D N 8.126 128.512 120.400 -0.025 0.000 2.316 27 D HA 0.216 4.851 4.640 -0.009 0.000 0.245 27 D C -1.803 174.491 176.300 -0.009 0.000 1.171 27 D CA -2.083 51.911 54.000 -0.011 0.000 0.856 27 D CB 1.956 42.750 40.800 -0.010 0.000 1.090 27 D HN 0.155 nan 8.370 nan 0.000 0.476 28 P HA -0.158 nan 4.420 nan 0.000 0.216 28 P C 0.856 178.154 177.300 -0.002 0.000 1.150 28 P CA 1.578 64.677 63.100 -0.002 0.000 0.843 28 P CB 0.318 32.019 31.700 0.001 0.000 0.787 29 K N -1.061 119.337 120.400 -0.004 0.000 2.155 29 K HA -0.025 4.290 4.320 -0.009 0.000 0.203 29 K C 1.885 178.481 176.600 -0.006 0.000 1.052 29 K CA 0.869 57.153 56.287 -0.006 0.000 0.948 29 K CB -0.490 32.005 32.500 -0.008 0.000 0.728 29 K HN 0.020 nan 8.250 nan 0.000 0.448 30 V N 1.409 121.319 119.914 -0.007 0.000 2.346 30 V HA -0.161 3.954 4.120 -0.009 0.000 0.244 30 V C 2.073 178.167 176.094 -0.002 0.000 1.037 30 V CA 1.253 63.549 62.300 -0.007 0.000 1.029 30 V CB -0.193 31.622 31.823 -0.012 0.000 0.663 30 V HN 0.288 nan 8.190 nan 0.000 0.454 31 I N 0.344 120.912 120.570 -0.003 0.000 2.454 31 I HA -0.235 3.930 4.170 -0.009 0.000 0.254 31 I C 2.223 178.348 176.117 0.013 0.000 1.156 31 I CA 1.320 62.620 61.300 0.000 0.000 1.433 31 I CB -0.055 37.941 38.000 -0.006 0.000 1.082 31 I HN 0.369 nan 8.210 nan 0.000 0.432 32 N N 0.952 119.661 118.700 0.014 0.000 2.135 32 N HA -0.133 4.602 4.740 -0.009 0.000 0.186 32 N C 1.873 177.413 175.510 0.051 0.000 1.027 32 N CA 1.273 54.340 53.050 0.029 0.000 0.849 32 N CB -0.052 38.446 38.487 0.019 0.000 1.002 32 N HN 0.163 nan 8.380 nan 0.000 0.425 33 R N 0.306 120.821 120.500 0.026 0.000 2.094 33 R HA -0.138 4.197 4.340 -0.009 0.000 0.239 33 R C 2.113 178.460 176.300 0.079 0.000 1.137 33 R CA 1.124 57.242 56.100 0.031 0.000 0.943 33 R CB -0.734 29.568 30.300 0.003 0.000 0.850 33 R HN 0.283 nan 8.270 nan 0.000 0.433 34 L N 0.530 121.784 121.223 0.052 0.000 2.012 34 L HA -0.177 4.158 4.340 -0.009 0.000 0.210 34 L C 2.304 179.209 176.870 0.059 0.000 1.073 34 L CA 1.976 56.846 54.840 0.050 0.000 0.748 34 L CB -0.765 41.309 42.059 0.025 0.000 0.891 34 L HN 0.257 nan 8.230 nan 0.000 0.431 35 A N -0.900 121.953 122.820 0.055 0.000 1.908 35 A HA -0.306 4.009 4.320 -0.009 0.000 0.218 35 A C 2.260 179.880 177.584 0.059 0.000 1.181 35 A CA 1.782 53.845 52.037 0.043 0.000 0.627 35 A CB -1.106 17.915 19.000 0.036 0.000 0.818 35 A HN 0.695 nan 8.150 nan 0.000 0.445 36 H N -0.092 118.979 119.070 0.003 0.000 2.293 36 H HA -0.112 4.439 4.556 -0.009 0.000 0.300 36 H C 1.873 177.206 175.328 0.009 0.000 1.082 36 H CA 1.884 57.935 56.048 0.006 0.000 1.308 36 H CB -0.039 29.728 29.762 0.008 0.000 1.375 36 H HN 0.427 nan 8.280 nan 0.000 0.495 37 E N 0.350 120.661 120.200 0.185 0.000 2.118 37 E HA -0.111 4.234 4.350 -0.009 0.000 0.195 37 E C 2.608 179.226 176.600 0.029 0.000 0.992 37 E CA 0.836 57.304 56.400 0.114 0.000 0.804 37 E CB -0.380 29.392 29.700 0.120 0.000 0.741 37 E HN 0.337 nan 8.360 nan 0.000 0.458 38 V N 1.653 121.577 119.914 0.016 0.000 2.379 38 V HA -0.204 3.911 4.120 -0.009 0.000 0.245 38 V C 2.365 178.434 176.094 -0.041 0.000 1.044 38 V CA 1.021 63.316 62.300 -0.008 0.000 1.036 38 V CB -0.325 31.494 31.823 -0.006 0.000 0.664 38 V HN 0.196 nan 8.190 nan 0.000 0.453 39 I N 0.200 120.728 120.570 -0.070 0.000 2.179 39 I HA -0.245 3.920 4.170 -0.009 0.000 0.242 39 I C 2.538 178.586 176.117 -0.115 0.000 1.088 39 I CA 1.838 63.078 61.300 -0.101 0.000 1.357 39 I CB -1.065 36.847 38.000 -0.147 0.000 1.051 39 I HN 0.499 nan 8.210 nan 0.000 0.409 40 E N 1.119 121.229 120.200 -0.150 0.000 2.070 40 E HA -0.244 4.100 4.350 -0.009 0.000 0.197 40 E C 2.291 178.854 176.600 -0.061 0.000 1.004 40 E CA 1.722 58.055 56.400 -0.111 0.000 0.805 40 E CB 0.050 29.702 29.700 -0.079 0.000 0.744 40 E HN 0.449 nan 8.360 nan 0.000 0.451 41 A N 1.019 123.807 122.820 -0.052 0.000 1.902 41 A HA -0.233 4.082 4.320 -0.009 0.000 0.217 41 A C 2.188 179.746 177.584 -0.043 0.000 1.181 41 A CA 1.634 53.641 52.037 -0.051 0.000 0.623 41 A CB -0.617 18.358 19.000 -0.042 0.000 0.818 41 A HN 0.367 nan 8.150 nan 0.000 0.443 42 Q N -0.422 119.354 119.800 -0.040 0.000 2.167 42 Q HA -0.181 4.154 4.340 -0.009 0.000 0.202 42 Q C 1.995 177.980 176.000 -0.026 0.000 0.970 42 Q CA 1.727 57.512 55.803 -0.030 0.000 0.855 42 Q CB -0.155 28.564 28.738 -0.032 0.000 0.911 42 Q HN 0.815 nan 8.270 nan 0.000 0.438 43 Q N -0.610 119.170 119.800 -0.034 0.000 2.230 43 Q HA 0.023 4.358 4.340 -0.009 0.000 0.202 43 Q C 1.662 177.657 176.000 -0.009 0.000 0.963 43 Q CA 0.956 56.745 55.803 -0.024 0.000 0.866 43 Q CB 0.046 28.763 28.738 -0.035 0.000 0.931 43 Q HN 0.386 nan 8.270 nan 0.000 0.452 44 A N 0.168 122.982 122.820 -0.010 0.000 2.239 44 A HA 0.218 4.532 4.320 -0.009 0.000 0.209 44 A C 1.296 178.888 177.584 0.013 0.000 1.171 44 A CA 0.846 52.889 52.037 0.010 0.000 0.768 44 A CB -0.500 18.497 19.000 -0.005 0.000 0.790 44 A HN 0.443 nan 8.150 nan 0.000 0.478 45 G N -2.389 106.414 108.800 0.004 0.000 2.140 45 G HA2 0.175 4.130 3.960 -0.009 0.000 0.211 45 G HA3 0.175 4.130 3.960 -0.009 0.000 0.211 45 G C 0.202 175.108 174.900 0.010 0.000 1.013 45 G CA 0.161 45.267 45.100 0.010 0.000 0.705 45 G HN 1.533 nan 8.290 nan 0.000 0.508 46 A N -0.408 122.412 122.820 -0.001 0.000 2.304 46 A HA 0.796 5.111 4.320 -0.009 0.000 0.301 46 A C 0.301 177.890 177.584 0.008 0.000 1.132 46 A CA -0.258 51.781 52.037 0.004 0.000 0.819 46 A CB 0.669 19.662 19.000 -0.011 0.000 1.094 46 A HN 0.466 nan 8.150 nan 0.000 0.492 47 Q N 0.744 120.556 119.800 0.021 0.000 2.314 47 Q HA 0.514 4.848 4.340 -0.009 0.000 0.259 47 Q C -1.203 174.810 176.000 0.022 0.000 0.951 47 Q CA -0.465 55.352 55.803 0.024 0.000 0.909 47 Q CB 1.947 30.708 28.738 0.039 0.000 1.236 47 Q HN 0.456 nan 8.270 nan 0.000 0.444 48 V N 1.744 121.660 119.914 0.004 0.000 2.409 48 V HA 0.708 4.822 4.120 -0.009 0.000 0.291 48 V C -0.404 175.668 176.094 -0.036 0.000 1.020 48 V CA -0.749 61.546 62.300 -0.008 0.000 0.848 48 V CB 1.444 33.255 31.823 -0.021 0.000 0.990 48 V HN 0.820 nan 8.190 nan 0.000 0.430 49 A N 5.976 128.783 122.820 -0.022 0.000 2.330 49 A HA 0.910 5.225 4.320 -0.009 0.000 0.327 49 A C -0.874 176.670 177.584 -0.065 0.000 1.155 49 A CA -0.546 51.430 52.037 -0.101 0.000 0.803 49 A CB 0.974 20.005 19.000 0.051 0.000 1.208 49 A HN 0.794 nan 8.150 nan 0.000 0.477 50 L N 1.986 123.125 121.223 -0.140 0.000 2.334 50 L HA 0.685 5.019 4.340 -0.009 0.000 0.273 50 L C -1.018 175.844 176.870 -0.012 0.000 1.013 50 L CA -0.960 53.848 54.840 -0.052 0.000 0.816 50 L CB 2.182 44.204 42.059 -0.061 0.000 1.278 50 L HN 0.425 nan 8.230 nan 0.000 0.431 51 V N 4.133 124.073 119.914 0.044 0.000 2.488 51 V HA 0.431 4.546 4.120 -0.009 0.000 0.293 51 V C -0.284 175.834 176.094 0.041 0.000 1.027 51 V CA -0.264 62.077 62.300 0.069 0.000 0.862 51 V CB 1.861 33.746 31.823 0.103 0.000 1.008 51 V HN 0.492 nan 8.190 nan 0.000 0.428 52 I N 3.656 124.243 120.570 0.028 0.000 2.377 52 I HA 0.626 4.791 4.170 -0.009 0.000 0.293 52 I C 1.177 177.306 176.117 0.020 0.000 0.987 52 I CA -0.276 61.034 61.300 0.016 0.000 1.185 52 I CB 1.871 39.873 38.000 0.003 0.000 1.341 52 I HN 0.664 nan 8.210 nan 0.000 0.455 53 G N 3.015 111.827 108.800 0.019 0.000 2.525 53 G HA2 0.387 4.342 3.960 -0.009 0.000 0.276 53 G HA3 0.387 4.342 3.960 -0.009 0.000 0.276 53 G C 0.721 175.636 174.900 0.024 0.000 1.388 53 G CA 0.084 45.200 45.100 0.027 0.000 1.050 53 G HN 0.828 nan 8.290 nan 0.000 0.520 54 G N -1.858 106.968 108.800 0.043 0.000 3.528 54 G HA2 0.354 4.309 3.960 -0.009 0.000 0.266 54 G HA3 0.354 4.309 3.960 -0.009 0.000 0.266 54 G C 1.214 176.168 174.900 0.089 0.000 1.004 54 G CA 1.055 46.187 45.100 0.053 0.000 0.853 54 G HN 0.960 nan 8.290 nan 0.000 0.501 55 G N 2.029 110.877 108.800 0.079 0.000 2.498 55 G HA2 -0.205 3.749 3.960 -0.009 0.000 0.219 55 G HA3 -0.205 3.749 3.960 -0.009 0.000 0.219 55 G C 1.574 176.490 174.900 0.027 0.000 1.119 55 G CA 1.163 46.310 45.100 0.078 0.000 0.766 55 G HN 0.517 nan 8.290 nan 0.000 0.552 56 N N 0.611 119.300 118.700 -0.018 0.000 2.396 56 N HA -0.062 4.673 4.740 -0.009 0.000 0.180 56 N C 1.550 176.935 175.510 -0.210 0.000 1.028 56 N CA 0.852 53.844 53.050 -0.097 0.000 0.893 56 N CB -0.054 38.356 38.487 -0.129 0.000 0.967 56 N HN 0.285 nan 8.380 nan 0.000 0.440 57 I N -0.533 119.980 120.570 -0.095 0.000 3.194 57 I HA 0.180 4.345 4.170 -0.009 0.000 0.271 57 I C 0.413 176.665 176.117 0.226 0.000 1.150 57 I CA -0.107 61.158 61.300 -0.057 0.000 1.440 57 I CB -0.960 37.032 38.000 -0.012 0.000 1.276 57 I HN -0.065 nan 8.210 nan 0.000 0.457 58 F N 6.076 126.050 119.950 0.041 0.000 2.652 58 F HA 0.281 4.804 4.527 -0.007 0.000 0.352 58 F C 0.788 176.625 175.800 0.061 0.000 1.259 58 F CA -0.432 57.603 58.000 0.058 0.000 1.249 58 F CB -0.397 38.620 39.000 0.028 0.000 1.628 58 F HN 0.074 nan 8.300 nan 0.000 0.654 59 R N 2.945 123.374 120.500 -0.118 0.000 2.752 59 R HA 0.831 5.166 4.340 -0.009 0.000 0.271 59 R C -0.565 175.667 176.300 -0.113 0.000 1.026 59 R CA -0.713 55.294 56.100 -0.157 0.000 0.901 59 R CB 1.317 31.614 30.300 -0.003 0.000 1.243 59 R HN 0.597 nan 8.270 nan 0.000 0.463 60 G N -0.634 108.096 108.800 -0.116 0.000 2.785 60 G HA2 0.131 4.086 3.960 -0.009 0.000 0.686 60 G HA3 0.131 4.086 3.960 -0.009 0.000 0.686 60 G C 0.545 175.373 174.900 -0.120 0.000 1.155 60 G CA -0.106 44.938 45.100 -0.093 0.000 0.760 60 G HN 1.057 nan 8.290 nan 0.000 0.624 61 A N 0.807 123.575 122.820 -0.088 0.000 2.032 61 A HA 0.189 4.504 4.320 -0.009 0.000 0.221 61 A C 2.806 180.350 177.584 -0.066 0.000 1.165 61 A CA 2.810 54.801 52.037 -0.077 0.000 0.645 61 A CB -0.735 18.233 19.000 -0.053 0.000 0.807 61 A HN 2.391 nan 8.150 nan 0.000 0.453 62 G N -0.201 108.564 108.800 -0.058 0.000 2.453 62 G HA2 -0.050 3.904 3.960 -0.009 0.000 0.215 62 G HA3 -0.050 3.904 3.960 -0.009 0.000 0.215 62 G C 1.405 176.297 174.900 -0.014 0.000 1.201 62 G CA 1.243 46.324 45.100 -0.032 0.000 0.784 62 G HN 0.396 nan 8.290 nan 0.000 0.545 63 L N 1.126 122.328 121.223 -0.035 0.000 2.022 63 L HA 0.265 4.599 4.340 -0.009 0.000 0.204 63 L C 2.602 179.394 176.870 -0.131 0.000 1.076 63 L CA 1.482 56.335 54.840 0.022 0.000 0.749 63 L CB -0.656 41.443 42.059 0.066 0.000 0.903 63 L HN 0.179 nan 8.230 nan 0.000 0.439 64 A N 0.502 123.010 122.820 -0.521 0.000 2.958 64 A HA 0.517 4.831 4.320 -0.009 0.000 0.247 64 A C 0.794 178.259 177.584 -0.199 0.000 1.679 64 A CA -0.008 51.663 52.037 -0.611 0.000 1.345 64 A CB -1.610 16.931 19.000 -0.764 0.000 1.013 64 A HN 0.261 nan 8.150 nan 0.000 0.641 65 A N 0.593 123.370 122.820 -0.071 0.000 2.587 65 A HA 0.307 4.622 4.320 -0.009 0.000 0.233 65 A C 1.757 179.333 177.584 -0.013 0.000 1.049 65 A CA 0.506 52.528 52.037 -0.025 0.000 0.754 65 A CB -0.006 19.001 19.000 0.011 0.000 0.977 65 A HN 1.487 nan 8.150 nan 0.000 0.509 66 S N 2.415 118.105 115.700 -0.017 0.000 2.359 66 S HA -0.071 4.394 4.470 -0.009 0.000 0.224 66 S C 1.332 175.936 174.600 0.007 0.000 1.035 66 S CA 1.367 59.561 58.200 -0.009 0.000 1.018 66 S CB -0.479 62.715 63.200 -0.011 0.000 0.876 66 S HN 1.628 nan 8.310 nan 0.000 0.448 67 G N 0.976 109.783 108.800 0.011 0.000 3.936 67 G HA2 0.493 4.448 3.960 -0.009 0.000 0.296 67 G HA3 0.493 4.448 3.960 -0.009 0.000 0.296 67 G C -0.137 174.778 174.900 0.025 0.000 1.121 67 G CA -0.591 44.520 45.100 0.018 0.000 0.899 67 G HN 0.517 nan 8.290 nan 0.000 0.542 68 M N 0.382 120.002 119.600 0.033 0.000 2.228 68 M HA 0.290 4.765 4.480 -0.009 0.000 0.326 68 M C -0.170 176.148 176.300 0.031 0.000 1.122 68 M CA -0.499 54.825 55.300 0.041 0.000 1.161 68 M CB 0.833 33.475 32.600 0.069 0.000 1.437 68 M HN 0.085 nan 8.290 nan 0.000 0.465 69 D N 1.872 122.286 120.400 0.022 0.000 2.472 69 D HA -0.049 4.586 4.640 -0.009 0.000 0.248 69 D C 0.957 177.232 176.300 -0.042 0.000 1.174 69 D CA 0.247 54.249 54.000 0.003 0.000 0.883 69 D CB 0.740 41.541 40.800 0.003 0.000 1.149 69 D HN 0.586 nan 8.370 nan 0.000 0.488 70 R N 3.165 123.624 120.500 -0.068 0.000 2.120 70 R HA -0.099 4.236 4.340 -0.009 0.000 0.234 70 R C 1.384 177.456 176.300 -0.381 0.000 1.123 70 R CA 1.426 57.411 56.100 -0.192 0.000 0.975 70 R CB -0.569 29.610 30.300 -0.202 0.000 0.866 70 R HN 0.475 nan 8.270 nan 0.000 0.446 71 V N -0.017 119.683 119.914 -0.357 0.000 2.307 71 V HA -0.212 3.903 4.120 -0.009 0.000 0.245 71 V C 1.997 177.802 176.094 -0.481 0.000 1.045 71 V CA 2.345 64.361 62.300 -0.472 0.000 1.024 71 V CB -0.725 30.929 31.823 -0.281 0.000 0.651 71 V HN 0.451 nan 8.190 nan 0.000 0.449 72 T N 0.436 114.850 114.554 -0.233 0.000 2.720 72 T HA -0.145 4.199 4.350 -0.009 0.000 0.268 72 T C 1.937 176.539 174.700 -0.164 0.000 1.037 72 T CA 1.574 63.602 62.100 -0.121 0.000 1.144 72 T CB -0.748 68.106 68.868 -0.024 0.000 0.864 72 T HN 0.616 nan 8.240 nan 0.000 0.444 73 G N 1.886 110.589 108.800 -0.162 0.000 2.459 73 G HA2 -0.271 3.684 3.960 -0.009 0.000 0.217 73 G HA3 -0.271 3.684 3.960 -0.009 0.000 0.217 73 G C 1.305 175.924 174.900 -0.469 0.000 1.183 73 G CA 1.152 46.140 45.100 -0.187 0.000 0.776 73 G HN 0.384 nan 8.290 nan 0.000 0.552 74 D N -0.088 120.093 120.400 -0.366 0.000 2.144 74 D HA -0.055 4.580 4.640 -0.009 0.000 0.199 74 D C 2.102 178.256 176.300 -0.244 0.000 0.984 74 D CA 0.895 54.697 54.000 -0.329 0.000 0.834 74 D CB -0.509 40.085 40.800 -0.342 0.000 0.955 74 D HN 0.580 nan 8.370 nan 0.000 0.465 75 H N -0.507 118.423 119.070 -0.233 0.000 2.387 75 H HA -0.004 4.548 4.556 -0.007 0.000 0.299 75 H C 2.204 177.396 175.328 -0.227 0.000 1.090 75 H CA 0.681 56.623 56.048 -0.177 0.000 1.332 75 H CB 0.084 29.775 29.762 -0.118 0.000 1.386 75 H HN 0.074 nan 8.280 nan 0.000 0.516 76 M N -0.185 119.278 119.600 -0.229 0.000 2.080 76 M HA -0.134 4.340 4.480 -0.009 0.000 0.260 76 M C 2.765 178.813 176.300 -0.420 0.000 1.068 76 M CA 1.611 56.703 55.300 -0.345 0.000 1.109 76 M CB -0.312 31.967 32.600 -0.534 0.000 1.342 76 M HN 0.400 nan 8.290 nan 0.000 0.405 77 G N 0.167 108.563 108.800 -0.674 0.000 2.440 77 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.218 77 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.218 77 G C 1.486 176.307 174.900 -0.132 0.000 1.154 77 G CA 0.949 45.837 45.100 -0.355 0.000 0.767 77 G HN 0.386 nan 8.290 nan 0.000 0.552 78 M N -0.166 119.371 119.600 -0.104 0.000 2.213 78 M HA 0.090 4.564 4.480 -0.009 0.000 0.263 78 M C 2.478 178.761 176.300 -0.029 0.000 1.062 78 M CA 0.953 56.231 55.300 -0.035 0.000 1.105 78 M CB -0.290 32.310 32.600 -0.000 0.000 1.385 78 M HN 0.142 nan 8.290 nan 0.000 0.417 79 L N -0.471 120.726 121.223 -0.044 0.000 2.156 79 L HA -0.067 4.268 4.340 -0.009 0.000 0.208 79 L C 2.849 179.714 176.870 -0.008 0.000 1.095 79 L CA 0.684 55.509 54.840 -0.025 0.000 0.770 79 L CB -0.796 41.247 42.059 -0.027 0.000 0.914 79 L HN 0.271 nan 8.230 nan 0.000 0.439 80 A N 0.493 123.307 122.820 -0.010 0.000 1.908 80 A HA -0.258 4.056 4.320 -0.009 0.000 0.218 80 A C 2.471 180.061 177.584 0.009 0.000 1.181 80 A CA 2.481 54.529 52.037 0.019 0.000 0.627 80 A CB -1.039 17.996 19.000 0.059 0.000 0.818 80 A HN 0.517 nan 8.150 nan 0.000 0.445 81 T N -2.656 111.901 114.554 0.006 0.000 2.867 81 T HA -0.087 4.257 4.350 -0.009 0.000 0.268 81 T C 1.680 176.386 174.700 0.010 0.000 1.057 81 T CA 1.469 63.575 62.100 0.009 0.000 1.136 81 T CB -0.773 68.105 68.868 0.016 0.000 0.874 81 T HN 0.082 nan 8.240 nan 0.000 0.466 82 V N 1.808 121.728 119.914 0.010 0.000 2.343 82 V HA -0.103 4.011 4.120 -0.009 0.000 0.247 82 V C 2.724 178.822 176.094 0.007 0.000 1.051 82 V CA 1.661 63.969 62.300 0.013 0.000 1.036 82 V CB -0.719 31.110 31.823 0.011 0.000 0.654 82 V HN 0.520 nan 8.190 nan 0.000 0.451 83 I N 0.532 121.105 120.570 0.005 0.000 2.163 83 I HA -0.325 3.840 4.170 -0.009 0.000 0.243 83 I C 2.278 178.390 176.117 -0.008 0.000 1.085 83 I CA 2.311 63.612 61.300 0.001 0.000 1.347 83 I CB -0.748 37.254 38.000 0.003 0.000 1.044 83 I HN 0.431 nan 8.210 nan 0.000 0.408 84 N N 0.765 119.457 118.700 -0.012 0.000 2.069 84 N HA -0.180 4.555 4.740 -0.009 0.000 0.191 84 N C 1.990 177.492 175.510 -0.013 0.000 1.031 84 N CA 1.319 54.358 53.050 -0.018 0.000 0.852 84 N CB -0.231 38.245 38.487 -0.018 0.000 1.018 84 N HN 0.357 nan 8.380 nan 0.000 0.423 85 A N 0.882 123.699 122.820 -0.006 0.000 1.902 85 A HA -0.118 4.197 4.320 -0.009 0.000 0.217 85 A C 2.018 179.595 177.584 -0.012 0.000 1.181 85 A CA 1.093 53.125 52.037 -0.009 0.000 0.623 85 A CB -0.587 18.414 19.000 0.002 0.000 0.818 85 A HN 0.119 nan 8.150 nan 0.000 0.443 86 L N -0.396 120.824 121.223 -0.006 0.000 2.012 86 L HA -0.151 4.184 4.340 -0.009 0.000 0.210 86 L C 2.978 179.842 176.870 -0.011 0.000 1.073 86 L CA 1.979 56.815 54.840 -0.007 0.000 0.748 86 L CB -1.221 40.837 42.059 -0.002 0.000 0.891 86 L HN 0.414 nan 8.230 nan 0.000 0.431 87 A N -1.730 121.083 122.820 -0.011 0.000 1.933 87 A HA -0.207 4.107 4.320 -0.009 0.000 0.218 87 A C 2.264 179.840 177.584 -0.014 0.000 1.175 87 A CA 1.634 53.664 52.037 -0.013 0.000 0.628 87 A CB -0.434 18.556 19.000 -0.017 0.000 0.814 87 A HN 0.316 nan 8.150 nan 0.000 0.444 88 M N -0.479 119.111 119.600 -0.017 0.000 2.159 88 M HA -0.162 4.313 4.480 -0.009 0.000 0.263 88 M C 2.294 178.580 176.300 -0.022 0.000 1.063 88 M CA 1.911 57.200 55.300 -0.019 0.000 1.110 88 M CB -1.113 31.473 32.600 -0.023 0.000 1.374 88 M HN 0.753 nan 8.290 nan 0.000 0.411 89 Q N 0.264 120.049 119.800 -0.025 0.000 1.993 89 Q HA -0.231 4.104 4.340 -0.009 0.000 0.202 89 Q C 1.465 177.451 176.000 -0.023 0.000 0.984 89 Q CA 2.246 58.030 55.803 -0.030 0.000 0.837 89 Q CB -0.092 28.628 28.738 -0.030 0.000 0.902 89 Q HN 0.316 nan 8.270 nan 0.000 0.423 90 D N 0.186 120.576 120.400 -0.017 0.000 2.177 90 D HA -0.263 4.371 4.640 -0.009 0.000 0.189 90 D C 1.793 178.087 176.300 -0.010 0.000 1.002 90 D CA 2.190 56.183 54.000 -0.012 0.000 0.845 90 D CB -0.540 40.255 40.800 -0.008 0.000 0.960 90 D HN 0.481 nan 8.370 nan 0.000 0.447 91 A N 0.241 123.057 122.820 -0.007 0.000 1.869 91 A HA -0.233 4.081 4.320 -0.009 0.000 0.218 91 A C 2.480 180.062 177.584 -0.003 0.000 1.203 91 A CA 1.891 53.927 52.037 -0.002 0.000 0.638 91 A CB -1.144 17.856 19.000 0.001 0.000 0.831 91 A HN 0.322 nan 8.150 nan 0.000 0.450 92 L N -0.888 120.328 121.223 -0.011 0.000 2.043 92 L HA -0.258 4.077 4.340 -0.009 0.000 0.212 92 L C 2.673 179.531 176.870 -0.020 0.000 1.075 92 L CA 1.962 56.791 54.840 -0.018 0.000 0.752 92 L CB -0.659 41.383 42.059 -0.029 0.000 0.891 92 L HN 0.507 nan 8.230 nan 0.000 0.432 93 E N -0.130 120.058 120.200 -0.021 0.000 2.150 93 E HA -0.203 4.142 4.350 -0.009 0.000 0.193 93 E C 2.167 178.758 176.600 -0.014 0.000 0.985 93 E CA 0.746 57.133 56.400 -0.021 0.000 0.814 93 E CB 0.038 29.725 29.700 -0.023 0.000 0.752 93 E HN 0.414 nan 8.360 nan 0.000 0.466 94 K N 0.501 120.896 120.400 -0.008 0.000 2.147 94 K HA -0.078 4.237 4.320 -0.009 0.000 0.205 94 K C 1.437 178.036 176.600 -0.001 0.000 1.049 94 K CA 0.788 57.074 56.287 -0.003 0.000 0.936 94 K CB 0.046 32.547 32.500 0.002 0.000 0.722 94 K HN 0.108 nan 8.250 nan 0.000 0.446 95 L N 0.177 121.398 121.223 -0.003 0.000 2.737 95 L HA 0.169 4.503 4.340 -0.009 0.000 0.236 95 L C 0.828 177.690 176.870 -0.014 0.000 1.219 95 L CA -0.015 54.823 54.840 -0.003 0.000 1.021 95 L CB 0.049 42.108 42.059 -0.000 0.000 1.291 95 L HN 0.381 nan 8.230 nan 0.000 0.470 96 G N 0.129 108.920 108.800 -0.014 0.000 2.168 96 G HA2 -0.323 3.631 3.960 -0.009 0.000 0.263 96 G HA3 -0.323 3.631 3.960 -0.009 0.000 0.263 96 G C 0.467 175.352 174.900 -0.024 0.000 0.977 96 G CA 0.233 45.322 45.100 -0.018 0.000 0.659 96 G HN 0.568 nan 8.290 nan 0.000 0.533 97 A N -0.104 122.699 122.820 -0.029 0.000 2.371 97 A HA 0.640 4.955 4.320 -0.009 0.000 0.257 97 A C 0.583 178.143 177.584 -0.039 0.000 1.089 97 A CA -0.008 52.008 52.037 -0.035 0.000 0.794 97 A CB 0.495 19.472 19.000 -0.040 0.000 1.029 97 A HN 0.346 nan 8.150 nan 0.000 0.488 98 K N 1.033 121.407 120.400 -0.044 0.000 2.183 98 K HA 0.566 4.881 4.320 -0.009 0.000 0.274 98 K C -1.147 175.408 176.600 -0.075 0.000 1.009 98 K CA -0.367 55.887 56.287 -0.055 0.000 0.888 98 K CB 1.585 34.055 32.500 -0.050 0.000 1.078 98 K HN 0.407 nan 8.250 nan 0.000 0.459 99 V N 2.873 122.731 119.914 -0.092 0.000 2.925 99 V HA 0.474 4.589 4.120 -0.009 0.000 0.311 99 V C -0.637 175.366 176.094 -0.153 0.000 1.104 99 V CA -1.130 61.104 62.300 -0.110 0.000 0.954 99 V CB 2.257 34.031 31.823 -0.082 0.000 1.022 99 V HN 0.665 nan 8.190 nan 0.000 0.427 100 R N 1.962 122.356 120.500 -0.176 0.000 2.473 100 R HA 0.538 4.872 4.340 -0.009 0.000 0.303 100 R C -1.231 175.015 176.300 -0.091 0.000 1.002 100 R CA -0.520 55.464 56.100 -0.194 0.000 0.884 100 R CB 1.842 31.885 30.300 -0.428 0.000 1.173 100 R HN 0.511 nan 8.270 nan 0.000 0.464 101 V N 4.848 124.737 119.914 -0.041 0.000 2.530 101 V HA 0.387 4.502 4.120 -0.009 0.000 0.282 101 V C 0.566 176.718 176.094 0.095 0.000 1.048 101 V CA 0.031 62.335 62.300 0.006 0.000 0.997 101 V CB 1.103 32.930 31.823 0.006 0.000 0.987 101 V HN 0.596 nan 8.190 nan 0.000 0.477 102 M N 4.229 123.939 119.600 0.184 0.000 2.151 102 M HA 0.341 4.816 4.480 -0.009 0.000 0.290 102 M C -0.417 176.081 176.300 0.331 0.000 0.965 102 M CA 0.059 55.561 55.300 0.337 0.000 0.930 102 M CB 2.067 35.030 32.600 0.605 0.000 1.560 102 M HN 0.636 nan 8.290 nan 0.000 0.438 103 S N 1.293 117.130 115.700 0.229 0.000 2.565 103 S HA 0.682 5.147 4.470 -0.009 0.000 0.290 103 S C 0.812 175.501 174.600 0.148 0.000 1.150 103 S CA -0.213 58.077 58.200 0.151 0.000 1.058 103 S CB 1.610 64.865 63.200 0.090 0.000 1.032 103 S HN 0.768 nan 8.310 nan 0.000 0.510 104 A N 4.012 126.871 122.820 0.065 0.000 2.072 104 A HA 0.288 4.603 4.320 -0.009 0.000 0.216 104 A C 0.866 178.470 177.584 0.032 0.000 1.156 104 A CA 0.436 52.485 52.037 0.019 0.000 0.701 104 A CB -0.554 18.403 19.000 -0.071 0.000 0.816 104 A HN 0.869 nan 8.150 nan 0.000 0.458 105 I N -3.079 117.506 120.570 0.025 0.000 2.603 105 I HA 0.629 4.794 4.170 -0.009 0.000 0.300 105 I C -1.279 174.847 176.117 0.016 0.000 1.017 105 I CA -1.409 59.896 61.300 0.008 0.000 1.098 105 I CB 1.758 39.740 38.000 -0.030 0.000 1.279 105 I HN -0.243 nan 8.210 nan 0.000 0.437 106 K N 6.081 126.487 120.400 0.009 0.000 2.383 106 K HA 0.479 4.794 4.320 -0.009 0.000 0.286 106 K C -0.470 176.132 176.600 0.004 0.000 1.051 106 K CA 0.352 56.648 56.287 0.014 0.000 0.974 106 K CB 0.271 32.777 32.500 0.010 0.000 0.968 106 K HN 0.613 nan 8.250 nan 0.000 0.475 107 I N 2.180 122.759 120.570 0.014 0.000 2.914 107 I HA 0.096 4.260 4.170 -0.009 0.000 0.303 107 I C 0.114 176.240 176.117 0.015 0.000 1.553 107 I CA -0.317 60.988 61.300 0.008 0.000 0.799 107 I CB 0.512 38.516 38.000 0.006 0.000 2.056 107 I HN 0.617 nan 8.210 nan 0.000 0.613 108 N N 1.443 120.152 118.700 0.015 0.000 2.272 108 N HA -0.178 4.557 4.740 -0.009 0.000 0.185 108 N C 1.368 176.887 175.510 0.015 0.000 1.014 108 N CA 1.229 54.290 53.050 0.018 0.000 0.870 108 N CB 0.241 38.738 38.487 0.016 0.000 0.975 108 N HN 0.480 nan 8.380 nan 0.000 0.433 109 D N 0.076 120.482 120.400 0.010 0.000 2.116 109 D HA -0.137 4.498 4.640 -0.009 0.000 0.193 109 D C 1.777 178.083 176.300 0.010 0.000 0.998 109 D CA 1.210 55.214 54.000 0.008 0.000 0.836 109 D CB -0.018 40.785 40.800 0.005 0.000 0.951 109 D HN 0.121 nan 8.370 nan 0.000 0.449 110 V N 0.432 120.352 119.914 0.011 0.000 2.725 110 V HA -0.022 4.093 4.120 -0.009 0.000 0.247 110 V C 1.066 177.169 176.094 0.015 0.000 1.058 110 V CA 0.794 63.100 62.300 0.011 0.000 1.080 110 V CB 0.287 32.116 31.823 0.010 0.000 0.713 110 V HN 0.451 nan 8.190 nan 0.000 0.465 111 C N -0.873 118.441 119.300 0.023 0.000 3.303 111 C HA 0.582 5.037 4.460 -0.009 0.000 0.340 111 C C -0.374 174.645 174.990 0.048 0.000 1.274 111 C CA -1.322 57.716 59.018 0.033 0.000 1.234 111 C CB 0.954 28.717 27.740 0.039 0.000 1.532 111 C HN 0.621 nan 8.230 nan 0.000 0.483 112 E N 1.494 121.732 120.200 0.063 0.000 2.390 112 E HA 0.345 4.690 4.350 -0.009 0.000 0.261 112 E C -0.440 176.223 176.600 0.105 0.000 1.076 112 E CA -0.205 56.242 56.400 0.079 0.000 0.905 112 E CB 0.579 30.336 29.700 0.095 0.000 0.984 112 E HN 0.651 nan 8.360 nan 0.000 0.427 113 D N 1.024 121.475 120.400 0.086 0.000 2.382 113 D HA 0.031 4.666 4.640 -0.009 0.000 0.240 113 D C -0.898 175.488 176.300 0.142 0.000 1.146 113 D CA -0.115 53.944 54.000 0.098 0.000 0.897 113 D CB 0.448 41.277 40.800 0.048 0.000 1.197 113 D HN 0.357 nan 8.370 nan 0.000 0.432 114 F N 2.734 122.712 119.950 0.048 0.000 2.427 114 F HA 0.385 4.911 4.527 -0.001 0.000 0.352 114 F C -0.371 175.427 175.800 -0.004 0.000 1.100 114 F CA -0.178 57.847 58.000 0.041 0.000 1.191 114 F CB 0.262 39.259 39.000 -0.006 0.000 1.128 114 F HN 0.162 nan 8.300 nan 0.000 0.533 115 I N 7.819 127.725 120.570 -1.107 0.000 2.571 115 I HA 0.222 4.387 4.170 -0.009 0.000 0.286 115 I C 0.765 176.264 176.117 -1.031 0.000 1.134 115 I CA -0.683 60.105 61.300 -0.854 0.000 1.052 115 I CB 1.824 39.602 38.000 -0.370 0.000 1.237 115 I HN 0.674 nan 8.210 nan 0.000 0.435 116 R N 5.280 125.244 120.500 -0.893 0.000 2.113 116 R HA -0.157 4.177 4.340 -0.009 0.000 0.244 116 R C 1.735 177.881 176.300 -0.256 0.000 1.142 116 R CA 1.998 57.825 56.100 -0.455 0.000 0.953 116 R CB 0.052 30.289 30.300 -0.104 0.000 0.860 116 R HN 0.595 nan 8.270 nan 0.000 0.438 117 R N -0.355 120.013 120.500 -0.221 0.000 2.096 117 R HA -0.065 4.270 4.340 -0.009 0.000 0.235 117 R C 2.557 178.739 176.300 -0.197 0.000 1.127 117 R CA 1.012 57.018 56.100 -0.156 0.000 0.968 117 R CB -0.346 29.879 30.300 -0.126 0.000 0.861 117 R HN 0.218 nan 8.270 nan 0.000 0.440 118 R N 0.543 120.876 120.500 -0.278 0.000 2.073 118 R HA -0.075 4.260 4.340 -0.009 0.000 0.234 118 R C 2.228 178.243 176.300 -0.475 0.000 1.134 118 R CA 1.549 57.419 56.100 -0.384 0.000 0.952 118 R CB -0.377 29.700 30.300 -0.373 0.000 0.850 118 R HN 0.220 nan 8.270 nan 0.000 0.433 119 A N 0.999 123.656 122.820 -0.271 0.000 1.877 119 A HA -0.139 4.176 4.320 -0.009 0.000 0.216 119 A C 2.242 179.867 177.584 0.069 0.000 1.186 119 A CA 1.210 53.259 52.037 0.020 0.000 0.620 119 A CB -0.497 18.678 19.000 0.292 0.000 0.822 119 A HN 0.234 nan 8.150 nan 0.000 0.443 120 I N -1.125 119.456 120.570 0.018 0.000 2.179 120 I HA -0.261 3.904 4.170 -0.009 0.000 0.242 120 I C 2.691 178.817 176.117 0.016 0.000 1.088 120 I CA 1.699 63.024 61.300 0.043 0.000 1.357 120 I CB -0.253 37.757 38.000 0.017 0.000 1.051 120 I HN 0.281 nan 8.210 nan 0.000 0.409 121 R N 0.801 121.268 120.500 -0.055 0.000 2.080 121 R HA -0.216 4.119 4.340 -0.009 0.000 0.236 121 R C 2.228 178.546 176.300 0.030 0.000 1.137 121 R CA 1.962 58.034 56.100 -0.046 0.000 0.943 121 R CB -0.970 29.268 30.300 -0.104 0.000 0.846 121 R HN 0.461 nan 8.270 nan 0.000 0.431 122 H N -0.628 118.455 119.070 0.023 0.000 2.390 122 H HA -0.128 4.422 4.556 -0.010 0.000 0.298 122 H C 1.952 177.291 175.328 0.018 0.000 1.106 122 H CA 1.434 57.493 56.048 0.019 0.000 1.297 122 H CB -0.044 29.733 29.762 0.024 0.000 1.375 122 H HN 0.150 nan 8.280 nan 0.000 0.509 123 L N 0.294 121.614 121.223 0.161 0.000 2.056 123 L HA -0.159 4.176 4.340 -0.009 0.000 0.207 123 L C 2.294 179.206 176.870 0.069 0.000 1.078 123 L CA 1.205 56.104 54.840 0.100 0.000 0.749 123 L CB -0.230 41.891 42.059 0.103 0.000 0.901 123 L HN 0.313 nan 8.230 nan 0.000 0.433 124 E N 0.192 120.429 120.200 0.061 0.000 2.153 124 E HA -0.216 4.129 4.350 -0.009 0.000 0.194 124 E C 1.894 178.518 176.600 0.039 0.000 0.988 124 E CA 1.052 57.477 56.400 0.042 0.000 0.811 124 E CB 0.095 29.813 29.700 0.031 0.000 0.746 124 E HN 0.377 nan 8.360 nan 0.000 0.466 125 K N -0.913 119.518 120.400 0.052 0.000 2.486 125 K HA 0.047 4.361 4.320 -0.009 0.000 0.194 125 K C 0.953 177.571 176.600 0.029 0.000 1.033 125 K CA 0.541 56.854 56.287 0.043 0.000 1.004 125 K CB 0.528 33.063 32.500 0.058 0.000 0.798 125 K HN 0.250 nan 8.250 nan 0.000 0.495 126 G N 1.794 110.611 108.800 0.029 0.000 2.144 126 G HA2 -0.252 3.703 3.960 -0.009 0.000 0.218 126 G HA3 -0.252 3.703 3.960 -0.009 0.000 0.218 126 G C -0.237 174.663 174.900 0.000 0.000 0.988 126 G CA -0.397 44.711 45.100 0.013 0.000 0.659 126 G HN 0.223 nan 8.290 nan 0.000 0.522 127 R N -0.357 120.146 120.500 0.005 0.000 2.500 127 R HA 0.642 4.976 4.340 -0.009 0.000 0.275 127 R C 0.603 176.882 176.300 -0.034 0.000 1.051 127 R CA -0.552 55.530 56.100 -0.030 0.000 1.088 127 R CB 0.966 31.229 30.300 -0.061 0.000 1.063 127 R HN 0.265 nan 8.270 nan 0.000 0.511 128 I N 2.036 122.567 120.570 -0.064 0.000 2.371 128 I HA 0.175 4.340 4.170 -0.009 0.000 0.290 128 I C 0.200 176.239 176.117 -0.131 0.000 1.028 128 I CA -0.240 61.011 61.300 -0.082 0.000 1.345 128 I CB 1.431 39.385 38.000 -0.077 0.000 1.407 128 I HN 0.623 nan 8.210 nan 0.000 0.501 129 A N 8.450 131.160 122.820 -0.183 0.000 2.276 129 A HA 0.675 4.990 4.320 -0.009 0.000 0.300 129 A C -0.370 176.883 177.584 -0.552 0.000 1.235 129 A CA -0.373 51.449 52.037 -0.359 0.000 0.867 129 A CB 0.184 18.941 19.000 -0.407 0.000 1.137 129 A HN 0.686 nan 8.150 nan 0.000 0.527 130 I N 3.188 123.484 120.570 -0.456 0.000 2.382 130 I HA 0.312 4.477 4.170 -0.009 0.000 0.285 130 I C -1.239 174.724 176.117 -0.256 0.000 1.007 130 I CA -0.293 60.807 61.300 -0.333 0.000 1.142 130 I CB 1.162 39.075 38.000 -0.145 0.000 1.289 130 I HN 0.472 nan 8.210 nan 0.000 0.453 131 F N 4.959 124.924 119.950 0.026 0.000 2.415 131 F HA 0.686 5.207 4.527 -0.011 0.000 0.348 131 F C 0.616 176.406 175.800 -0.017 0.000 1.119 131 F CA -0.756 57.246 58.000 0.003 0.000 1.069 131 F CB 1.486 40.451 39.000 -0.060 0.000 1.124 131 F HN 0.389 nan 8.300 nan 0.000 0.472 132 A N 2.073 125.001 122.820 0.180 0.000 2.384 132 A HA 0.810 5.125 4.320 -0.009 0.000 0.312 132 A C 0.310 177.923 177.584 0.048 0.000 1.113 132 A CA -0.342 51.746 52.037 0.086 0.000 0.779 132 A CB 1.093 20.132 19.000 0.065 0.000 1.307 132 A HN 1.799 nan 8.150 nan 0.000 0.436 133 A N -0.215 122.619 122.820 0.023 0.000 2.969 133 A HA 0.282 4.597 4.320 -0.009 0.000 0.252 133 A C 2.118 179.693 177.584 -0.015 0.000 1.377 133 A CA 1.523 53.563 52.037 0.006 0.000 0.859 133 A CB -2.050 16.954 19.000 0.007 0.000 1.077 133 A HN 3.203 nan 8.150 nan 0.000 0.671 134 G N -0.996 107.791 108.800 -0.022 0.000 2.634 134 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.309 134 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.309 134 G C 1.622 176.449 174.900 -0.121 0.000 1.265 134 G CA 2.434 47.507 45.100 -0.046 0.000 0.998 134 G HN 2.318 nan 8.290 nan 0.000 0.551 135 T N -1.482 112.997 114.554 -0.125 0.000 3.113 135 T HA 0.421 4.766 4.350 -0.009 0.000 0.256 135 T C 2.412 177.026 174.700 -0.143 0.000 1.131 135 T CA 1.625 63.598 62.100 -0.213 0.000 1.074 135 T CB 0.110 68.753 68.868 -0.375 0.000 0.944 135 T HN 2.773 nan 8.240 nan 0.000 0.516 136 G N 1.237 110.001 108.800 -0.059 0.000 2.157 136 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.248 136 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.248 136 G C -0.192 174.738 174.900 0.051 0.000 0.979 136 G CA -0.107 44.989 45.100 -0.006 0.000 0.650 136 G HN 0.638 nan 8.290 nan 0.000 0.529 137 N N 0.950 119.689 118.700 0.064 0.000 2.240 137 N HA 0.556 5.291 4.740 -0.009 0.000 0.302 137 N C -2.629 173.019 175.510 0.230 0.000 1.106 137 N CA -1.158 51.996 53.050 0.174 0.000 0.778 137 N CB 2.812 41.425 38.487 0.211 0.000 1.431 137 N HN 0.101 nan 8.380 nan 0.000 0.479 138 P HA 0.217 nan 4.420 nan 0.000 0.274 138 P C -0.167 177.192 177.300 0.099 0.000 1.260 138 P CA -0.038 63.010 63.100 -0.087 0.000 0.793 138 P CB 0.533 32.035 31.700 -0.330 0.000 1.048 139 F N -4.935 115.002 119.950 -0.022 0.000 2.935 139 F HA -0.225 4.296 4.527 -0.010 0.000 0.317 139 F C 0.191 175.812 175.800 -0.298 0.000 0.699 139 F CA 0.852 58.762 58.000 -0.149 0.000 1.127 139 F CB -2.667 36.205 39.000 -0.213 0.000 1.491 139 F HN 0.082 nan 8.300 nan 0.000 0.337 140 F N 0.072 120.075 119.950 0.090 0.000 2.508 140 F HA 0.558 5.081 4.527 -0.006 0.000 0.325 140 F C 0.862 176.678 175.800 0.026 0.000 1.090 140 F CA -0.671 57.366 58.000 0.062 0.000 0.945 140 F CB 1.480 40.508 39.000 0.047 0.000 1.156 140 F HN -0.090 nan 8.300 nan 0.000 0.463 141 T N -2.022 112.659 114.554 0.211 0.000 2.847 141 T HA 0.177 4.522 4.350 -0.009 0.000 0.279 141 T C 1.076 175.846 174.700 0.117 0.000 0.984 141 T CA -0.488 61.688 62.100 0.127 0.000 0.988 141 T CB 1.175 70.105 68.868 0.103 0.000 1.040 141 T HN 0.593 nan 8.240 nan 0.000 0.528 142 T N 0.816 115.418 114.554 0.079 0.000 2.759 142 T HA -0.116 4.229 4.350 -0.009 0.000 0.269 142 T C 1.518 176.258 174.700 0.066 0.000 1.042 142 T CA 1.479 63.616 62.100 0.061 0.000 1.140 142 T CB -0.537 68.361 68.868 0.051 0.000 0.864 142 T HN 0.645 nan 8.240 nan 0.000 0.455 143 D N 0.876 121.323 120.400 0.079 0.000 2.123 143 D HA -0.053 4.582 4.640 -0.009 0.000 0.196 143 D C 2.429 178.785 176.300 0.094 0.000 0.992 143 D CA 0.960 55.013 54.000 0.089 0.000 0.833 143 D CB -0.339 40.523 40.800 0.104 0.000 0.954 143 D HN 0.242 nan 8.370 nan 0.000 0.455 144 S N -0.228 115.542 115.700 0.118 0.000 2.382 144 S HA -0.090 4.375 4.470 -0.009 0.000 0.228 144 S C 2.020 176.637 174.600 0.029 0.000 1.027 144 S CA 1.227 59.499 58.200 0.120 0.000 0.991 144 S CB -0.395 62.955 63.200 0.249 0.000 0.823 144 S HN 0.411 nan 8.310 nan 0.000 0.469 145 G N 0.861 109.668 108.800 0.011 0.000 2.422 145 G HA2 -0.008 3.947 3.960 -0.009 0.000 0.218 145 G HA3 -0.008 3.947 3.960 -0.009 0.000 0.218 145 G C 1.502 176.363 174.900 -0.065 0.000 1.140 145 G CA 0.866 45.926 45.100 -0.066 0.000 0.775 145 G HN 0.561 nan 8.290 nan 0.000 0.545 146 A N 1.192 124.013 122.820 0.002 0.000 1.897 146 A HA 0.365 4.680 4.320 -0.009 0.000 0.215 146 A C 2.808 180.399 177.584 0.012 0.000 1.181 146 A CA 1.997 54.049 52.037 0.026 0.000 0.620 146 A CB -0.768 18.268 19.000 0.060 0.000 0.821 146 A HN 0.707 nan 8.150 nan 0.000 0.443 147 A N -0.260 122.572 122.820 0.021 0.000 1.940 147 A HA -0.084 4.231 4.320 -0.009 0.000 0.219 147 A C 2.199 179.766 177.584 -0.028 0.000 1.176 147 A CA 1.516 53.563 52.037 0.018 0.000 0.631 147 A CB -0.586 18.440 19.000 0.043 0.000 0.814 147 A HN 0.542 nan 8.150 nan 0.000 0.446 148 L N -1.154 120.027 121.223 -0.071 0.000 2.017 148 L HA -0.160 4.175 4.340 -0.009 0.000 0.208 148 L C 2.709 179.481 176.870 -0.163 0.000 1.073 148 L CA 1.454 56.219 54.840 -0.125 0.000 0.745 148 L CB -0.398 41.549 42.059 -0.186 0.000 0.894 148 L HN 0.311 nan 8.230 nan 0.000 0.432 149 R N 0.051 120.415 120.500 -0.226 0.000 2.096 149 R HA -0.121 4.214 4.340 -0.009 0.000 0.235 149 R C 2.176 178.419 176.300 -0.094 0.000 1.127 149 R CA 1.343 57.250 56.100 -0.321 0.000 0.968 149 R CB -0.895 29.143 30.300 -0.435 0.000 0.861 149 R HN 0.491 nan 8.270 nan 0.000 0.440 150 A N 1.258 124.068 122.820 -0.017 0.000 1.865 150 A HA -0.156 4.159 4.320 -0.009 0.000 0.217 150 A C 2.322 179.919 177.584 0.022 0.000 1.191 150 A CA 1.459 53.518 52.037 0.035 0.000 0.623 150 A CB -0.580 18.442 19.000 0.037 0.000 0.826 150 A HN 0.211 nan 8.150 nan 0.000 0.444 151 I N -0.343 120.224 120.570 -0.005 0.000 2.179 151 I HA -0.277 3.888 4.170 -0.009 0.000 0.242 151 I C 2.445 178.564 176.117 0.003 0.000 1.088 151 I CA 1.765 63.062 61.300 -0.005 0.000 1.357 151 I CB -0.587 37.398 38.000 -0.024 0.000 1.051 151 I HN 0.398 nan 8.210 nan 0.000 0.409 152 E N 0.986 121.181 120.200 -0.007 0.000 2.118 152 E HA -0.218 4.127 4.350 -0.009 0.000 0.195 152 E C 2.055 178.691 176.600 0.060 0.000 0.992 152 E CA 1.639 58.055 56.400 0.026 0.000 0.804 152 E CB -0.228 29.499 29.700 0.046 0.000 0.741 152 E HN 0.696 nan 8.360 nan 0.000 0.458 153 I N -3.210 117.406 120.570 0.076 0.000 3.793 153 I HA 0.308 4.472 4.170 -0.009 0.000 0.315 153 I C 0.909 177.075 176.117 0.081 0.000 1.275 153 I CA 0.381 61.747 61.300 0.110 0.000 1.214 153 I CB 0.003 38.119 38.000 0.193 0.000 1.018 153 I HN 0.064 nan 8.210 nan 0.000 0.439 154 G N 2.343 111.177 108.800 0.057 0.000 2.314 154 G HA2 -0.198 3.757 3.960 -0.009 0.000 0.292 154 G HA3 -0.198 3.757 3.960 -0.009 0.000 0.292 154 G C 0.354 175.289 174.900 0.059 0.000 1.059 154 G CA 0.154 45.283 45.100 0.048 0.000 0.982 154 G HN 0.968 nan 8.290 nan 0.000 0.505 155 A N -0.286 122.572 122.820 0.063 0.000 2.462 155 A HA 0.512 4.827 4.320 -0.009 0.000 0.243 155 A C 1.290 178.914 177.584 0.067 0.000 1.076 155 A CA 0.607 52.684 52.037 0.067 0.000 0.773 155 A CB 0.386 19.424 19.000 0.063 0.000 1.010 155 A HN 0.356 nan 8.150 nan 0.000 0.493 156 D N -0.248 120.205 120.400 0.088 0.000 2.289 156 D HA 0.114 4.748 4.640 -0.009 0.000 0.207 156 D C -0.108 176.259 176.300 0.111 0.000 0.966 156 D CA 1.041 55.127 54.000 0.142 0.000 0.868 156 D CB 0.151 41.089 40.800 0.230 0.000 0.943 156 D HN 0.308 nan 8.370 nan 0.000 0.514 157 L N 0.382 121.598 121.223 -0.010 0.000 2.549 157 L HA 0.365 4.700 4.340 -0.009 0.000 0.259 157 L C -2.026 174.793 176.870 -0.085 0.000 0.934 157 L CA -0.581 54.166 54.840 -0.156 0.000 0.865 157 L CB 2.478 44.204 42.059 -0.555 0.000 1.352 157 L HN -0.223 nan 8.230 nan 0.000 0.410 158 L N 4.883 126.076 121.223 -0.049 0.000 2.313 158 L HA 0.635 4.970 4.340 -0.009 0.000 0.283 158 L C -1.524 175.354 176.870 0.013 0.000 1.013 158 L CA -0.696 54.148 54.840 0.007 0.000 0.816 158 L CB 1.455 43.540 42.059 0.045 0.000 1.236 158 L HN 0.645 nan 8.230 nan 0.000 0.419 159 L N 5.395 126.651 121.223 0.055 0.000 2.329 159 L HA 0.501 4.836 4.340 -0.009 0.000 0.279 159 L C -0.325 176.660 176.870 0.192 0.000 1.014 159 L CA -0.212 54.717 54.840 0.148 0.000 0.814 159 L CB 1.648 43.825 42.059 0.198 0.000 1.257 159 L HN 0.431 nan 8.230 nan 0.000 0.424 160 K N 2.588 123.115 120.400 0.212 0.000 2.572 160 K HA 0.749 5.064 4.320 -0.009 0.000 0.244 160 K C -0.870 175.717 176.600 -0.022 0.000 0.965 160 K CA -0.534 55.813 56.287 0.101 0.000 0.943 160 K CB 1.314 33.864 32.500 0.083 0.000 1.154 160 K HN 0.736 nan 8.250 nan 0.000 0.447 161 A N 3.416 126.126 122.820 -0.183 0.000 2.454 161 A HA 0.352 4.667 4.320 -0.009 0.000 0.260 161 A C -0.336 177.068 177.584 -0.300 0.000 1.106 161 A CA 0.240 51.950 52.037 -0.546 0.000 0.780 161 A CB 0.336 19.048 19.000 -0.480 0.000 1.044 161 A HN 0.765 nan 8.150 nan 0.000 0.498 162 T N 1.753 116.125 114.554 -0.303 0.000 2.831 162 T HA 0.354 4.699 4.350 -0.009 0.000 0.287 162 T C 1.075 175.695 174.700 -0.134 0.000 1.070 162 T CA -0.734 61.276 62.100 -0.151 0.000 1.010 162 T CB 1.586 70.410 68.868 -0.073 0.000 1.264 162 T HN 0.598 nan 8.240 nan 0.000 0.532 163 K N 0.070 120.422 120.400 -0.080 0.000 2.001 163 K HA 0.101 4.415 4.320 -0.009 0.000 0.208 163 K C 0.574 177.144 176.600 -0.051 0.000 1.048 163 K CA 0.795 57.044 56.287 -0.064 0.000 0.932 163 K CB -0.063 32.406 32.500 -0.051 0.000 0.715 163 K HN 0.208 nan 8.250 nan 0.000 0.437 164 V N 2.885 122.778 119.914 -0.035 0.000 2.488 164 V HA -0.030 4.085 4.120 -0.009 0.000 0.277 164 V C -0.103 176.039 176.094 0.080 0.000 1.046 164 V CA -0.359 61.935 62.300 -0.010 0.000 0.986 164 V CB 1.113 32.923 31.823 -0.022 0.000 0.989 164 V HN 0.208 nan 8.190 nan 0.000 0.475 165 D N 4.696 125.182 120.400 0.143 0.000 2.489 165 D HA 0.418 5.053 4.640 -0.009 0.000 0.237 165 D C 0.615 177.099 176.300 0.306 0.000 1.212 165 D CA 1.707 55.829 54.000 0.203 0.000 1.058 165 D CB -0.153 40.764 40.800 0.194 0.000 1.098 165 D HN 0.921 nan 8.370 nan 0.000 0.509 166 G N 1.135 110.078 108.800 0.238 0.000 2.526 166 G HA2 -0.156 3.799 3.960 -0.009 0.000 0.250 166 G HA3 -0.156 3.799 3.960 -0.009 0.000 0.250 166 G C -0.913 174.131 174.900 0.240 0.000 1.289 166 G CA -0.364 44.855 45.100 0.197 0.000 0.947 166 G HN 0.375 nan 8.290 nan 0.000 0.517 167 V N 1.086 121.101 119.914 0.168 0.000 2.347 167 V HA 0.610 4.725 4.120 -0.009 0.000 0.280 167 V C -0.513 175.734 176.094 0.255 0.000 1.021 167 V CA -0.594 61.841 62.300 0.225 0.000 0.847 167 V CB 0.803 32.714 31.823 0.147 0.000 0.990 167 V HN 0.608 nan 8.190 nan 0.000 0.444 168 Y N 2.453 122.851 120.300 0.163 0.000 2.419 168 Y HA 0.332 4.877 4.550 -0.009 0.000 0.328 168 Y C 1.379 177.412 175.900 0.221 0.000 1.162 168 Y CA -1.256 56.926 58.100 0.137 0.000 1.174 168 Y CB 1.109 39.611 38.460 0.070 0.000 1.228 168 Y HN 0.781 nan 8.280 nan 0.000 0.473 169 D N 0.282 120.885 120.400 0.337 0.000 2.092 169 D HA -0.145 4.490 4.640 -0.009 0.000 0.193 169 D C -0.296 176.125 176.300 0.203 0.000 0.994 169 D CA 1.710 55.916 54.000 0.343 0.000 0.828 169 D CB -0.000 40.935 40.800 0.225 0.000 0.963 169 D HN 0.196 nan 8.370 nan 0.000 0.450 170 K N -0.206 120.313 120.400 0.198 0.000 2.318 170 K HA 0.321 4.636 4.320 -0.009 0.000 0.249 170 K C -1.320 175.364 176.600 0.139 0.000 0.942 170 K CA -0.926 55.410 56.287 0.081 0.000 0.808 170 K CB 1.832 34.242 32.500 -0.150 0.000 1.189 170 K HN 0.022 nan 8.250 nan 0.000 0.428 171 D N 2.282 122.719 120.400 0.062 0.000 2.586 171 D HA -0.023 4.612 4.640 -0.009 0.000 0.234 171 D C -1.730 174.559 176.300 -0.018 0.000 1.132 171 D CA -0.881 53.125 54.000 0.011 0.000 0.860 171 D CB 0.703 41.497 40.800 -0.009 0.000 1.159 171 D HN 0.171 nan 8.370 nan 0.000 0.490 172 P HA -0.037 nan 4.420 nan 0.000 0.299 172 P C -0.196 177.031 177.300 -0.121 0.000 1.515 172 P CA 0.438 63.401 63.100 -0.228 0.000 0.770 172 P CB 0.099 31.460 31.700 -0.565 0.000 1.614 173 K N -1.399 118.968 120.400 -0.054 0.000 2.511 173 K HA 0.119 4.434 4.320 -0.009 0.000 0.206 173 K C 1.478 178.082 176.600 0.008 0.000 1.333 173 K CA 0.218 56.487 56.287 -0.030 0.000 0.957 173 K CB 0.296 32.775 32.500 -0.035 0.000 1.172 173 K HN 0.116 nan 8.250 nan 0.000 0.547 174 K N 1.695 122.117 120.400 0.036 0.000 1.995 174 K HA -0.081 4.234 4.320 -0.009 0.000 0.217 174 K C 0.541 177.215 176.600 0.123 0.000 1.030 174 K CA 0.785 57.107 56.287 0.059 0.000 0.971 174 K CB -0.285 32.239 32.500 0.040 0.000 0.775 174 K HN 0.288 nan 8.250 nan 0.000 0.446 175 H N -0.156 118.912 119.070 -0.003 0.000 2.604 175 H HA 0.205 4.755 4.556 -0.009 0.000 0.306 175 H C 0.421 175.750 175.328 0.001 0.000 1.075 175 H CA -0.222 55.827 56.048 0.001 0.000 1.357 175 H CB 1.568 31.336 29.762 0.009 0.000 1.426 175 H HN 0.326 nan 8.280 nan 0.000 0.470 176 S N 2.126 117.790 115.700 -0.060 0.000 2.465 176 S HA -0.232 4.233 4.470 -0.009 0.000 0.241 176 S C 0.896 175.376 174.600 -0.200 0.000 1.000 176 S CA 0.896 59.035 58.200 -0.101 0.000 0.964 176 S CB -0.198 62.966 63.200 -0.060 0.000 0.763 176 S HN 0.899 nan 8.310 nan 0.000 0.512 177 D N 1.645 121.782 120.400 -0.439 0.000 2.561 177 D HA 0.347 4.982 4.640 -0.009 0.000 0.232 177 D C 0.241 176.224 176.300 -0.528 0.000 1.198 177 D CA -0.242 53.500 54.000 -0.430 0.000 0.826 177 D CB -0.282 40.311 40.800 -0.345 0.000 0.992 177 D HN 0.383 nan 8.370 nan 0.000 0.490 178 A N 0.586 123.190 122.820 -0.360 0.000 2.545 178 A HA 0.310 4.625 4.320 -0.009 0.000 0.253 178 A C 0.318 177.998 177.584 0.160 0.000 1.074 178 A CA -0.220 51.874 52.037 0.094 0.000 0.760 178 A CB 0.207 19.336 19.000 0.215 0.000 1.005 178 A HN 0.205 nan 8.150 nan 0.000 0.506 179 V N 4.304 124.263 119.914 0.075 0.000 2.472 179 V HA 0.396 4.511 4.120 -0.009 0.000 0.290 179 V C 0.742 176.598 176.094 -0.397 0.000 1.037 179 V CA -0.768 61.451 62.300 -0.134 0.000 0.908 179 V CB 1.316 33.016 31.823 -0.206 0.000 0.985 179 V HN 0.969 nan 8.190 nan 0.000 0.454 180 R N 2.503 122.631 120.500 -0.620 0.000 2.410 180 R HA 0.376 4.710 4.340 -0.009 0.000 0.288 180 R C -1.313 174.633 176.300 -0.589 0.000 1.051 180 R CA -0.444 55.100 56.100 -0.926 0.000 1.021 180 R CB 0.619 30.298 30.300 -1.034 0.000 1.032 180 R HN 0.677 nan 8.270 nan 0.000 0.481 181 Y N 2.202 122.361 120.300 -0.235 0.000 2.299 181 Y HA 0.056 4.601 4.550 -0.009 0.000 0.326 181 Y C 1.010 176.848 175.900 -0.103 0.000 1.164 181 Y CA -0.240 57.790 58.100 -0.117 0.000 1.234 181 Y CB 1.224 39.644 38.460 -0.066 0.000 1.219 181 Y HN 0.653 nan 8.280 nan 0.000 0.497 182 D N 0.278 120.721 120.400 0.072 0.000 2.201 182 D HA 0.037 4.671 4.640 -0.009 0.000 0.209 182 D C -0.151 176.186 176.300 0.062 0.000 0.961 182 D CA 0.918 54.941 54.000 0.039 0.000 0.861 182 D CB 0.333 41.143 40.800 0.016 0.000 0.997 182 D HN 0.350 nan 8.370 nan 0.000 0.486 183 S N -0.374 115.375 115.700 0.081 0.000 2.549 183 S HA 0.679 5.144 4.470 -0.009 0.000 0.280 183 S C -0.632 173.997 174.600 0.048 0.000 1.109 183 S CA -0.730 57.503 58.200 0.056 0.000 0.905 183 S CB 2.420 65.649 63.200 0.047 0.000 1.081 183 S HN -0.000 nan 8.310 nan 0.000 0.477 184 L N 1.886 123.109 121.223 0.000 0.000 2.472 184 L HA 0.535 4.870 4.340 -0.009 0.000 0.260 184 L C 0.266 177.118 176.870 -0.031 0.000 0.963 184 L CA -0.909 53.905 54.840 -0.043 0.000 0.829 184 L CB 2.578 44.562 42.059 -0.125 0.000 1.348 184 L HN 0.813 nan 8.230 nan 0.000 0.408 185 T N -2.619 111.936 114.554 0.002 0.000 2.813 185 T HA 0.175 4.520 4.350 -0.009 0.000 0.297 185 T C 1.088 175.829 174.700 0.069 0.000 1.036 185 T CA -0.020 62.113 62.100 0.054 0.000 1.044 185 T CB 0.631 69.546 68.868 0.078 0.000 0.993 185 T HN 0.383 nan 8.240 nan 0.000 0.535 186 Y N 0.620 120.945 120.300 0.041 0.000 2.151 186 Y HA -0.133 4.412 4.550 -0.009 0.000 0.284 186 Y C 2.544 178.558 175.900 0.191 0.000 1.166 186 Y CA 2.007 60.165 58.100 0.096 0.000 1.163 186 Y CB -0.383 37.990 38.460 -0.144 0.000 0.974 186 Y HN 0.676 nan 8.280 nan 0.000 0.511 187 D N -0.344 120.201 120.400 0.241 0.000 2.219 187 D HA -0.133 4.502 4.640 -0.009 0.000 0.205 187 D C 1.796 178.153 176.300 0.095 0.000 0.970 187 D CA 1.058 55.152 54.000 0.157 0.000 0.851 187 D CB -0.172 40.688 40.800 0.100 0.000 0.943 187 D HN 0.508 nan 8.370 nan 0.000 0.488 188 E N 0.260 120.495 120.200 0.059 0.000 2.106 188 E HA -0.094 4.250 4.350 -0.009 0.000 0.192 188 E C 2.275 178.841 176.600 -0.056 0.000 0.984 188 E CA 0.322 56.714 56.400 -0.012 0.000 0.806 188 E CB 0.256 29.928 29.700 -0.047 0.000 0.750 188 E HN -0.000 nan 8.360 nan 0.000 0.458 189 V N 1.224 121.118 119.914 -0.033 0.000 2.237 189 V HA -0.289 3.826 4.120 -0.009 0.000 0.245 189 V C 2.223 178.265 176.094 -0.087 0.000 1.046 189 V CA 1.729 63.970 62.300 -0.098 0.000 1.007 189 V CB -0.379 31.404 31.823 -0.067 0.000 0.638 189 V HN 0.294 nan 8.190 nan 0.000 0.445 190 I N -0.542 120.029 120.570 0.001 0.000 2.208 190 I HA -0.335 3.830 4.170 -0.009 0.000 0.245 190 I C 2.516 178.627 176.117 -0.010 0.000 1.097 190 I CA 2.149 63.449 61.300 -0.001 0.000 1.363 190 I CB -0.372 37.688 38.000 0.099 0.000 1.051 190 I HN 0.402 nan 8.210 nan 0.000 0.413 191 M N 0.830 120.431 119.600 0.002 0.000 2.117 191 M HA -0.236 4.239 4.480 -0.009 0.000 0.262 191 M C 1.968 178.253 176.300 -0.024 0.000 1.065 191 M CA 1.881 57.178 55.300 -0.004 0.000 1.114 191 M CB -0.520 32.081 32.600 0.003 0.000 1.361 191 M HN 0.126 nan 8.290 nan 0.000 0.408 192 Q N 0.018 119.788 119.800 -0.051 0.000 2.415 192 Q HA 0.221 4.556 4.340 -0.009 0.000 0.206 192 Q C 0.892 176.862 176.000 -0.050 0.000 0.946 192 Q CA 0.409 56.179 55.803 -0.054 0.000 0.951 192 Q CB -0.283 28.396 28.738 -0.099 0.000 1.026 192 Q HN 0.856 nan 8.270 nan 0.000 0.510 193 G N 1.383 110.151 108.800 -0.054 0.000 2.258 193 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.274 193 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.274 193 G C 0.051 174.906 174.900 -0.074 0.000 1.021 193 G CA 0.109 45.175 45.100 -0.057 0.000 0.798 193 G HN 0.299 nan 8.290 nan 0.000 0.507 194 L N -0.287 120.874 121.223 -0.103 0.000 2.439 194 L HA 0.357 4.692 4.340 -0.009 0.000 0.269 194 L C 0.539 177.316 176.870 -0.156 0.000 1.179 194 L CA -0.329 54.446 54.840 -0.110 0.000 0.828 194 L CB 0.721 42.698 42.059 -0.136 0.000 1.106 194 L HN -0.016 nan 8.230 nan 0.000 0.467 195 E N 2.469 122.599 120.200 -0.116 0.000 2.261 195 E HA 0.159 4.504 4.350 -0.009 0.000 0.239 195 E C 0.397 176.918 176.600 -0.132 0.000 0.991 195 E CA -0.127 56.193 56.400 -0.133 0.000 0.847 195 E CB 1.323 30.977 29.700 -0.077 0.000 1.223 195 E HN 0.400 nan 8.360 nan 0.000 0.446 196 V N 1.884 121.660 119.914 -0.230 0.000 2.436 196 V HA 0.163 4.277 4.120 -0.009 0.000 0.240 196 V C 1.067 177.113 176.094 -0.080 0.000 1.040 196 V CA 1.183 63.389 62.300 -0.156 0.000 1.052 196 V CB 0.161 31.860 31.823 -0.206 0.000 0.707 196 V HN 0.458 nan 8.190 nan 0.000 0.469 197 M N -0.319 119.207 119.600 -0.123 0.000 2.704 197 M HA 0.360 4.835 4.480 -0.009 0.000 0.284 197 M C -1.302 174.992 176.300 -0.010 0.000 1.275 197 M CA -0.783 54.531 55.300 0.025 0.000 0.811 197 M CB 2.160 34.886 32.600 0.211 0.000 1.741 197 M HN 0.297 nan 8.290 nan 0.000 0.458 198 D N 0.214 120.645 120.400 0.051 0.000 2.372 198 D HA 0.066 4.701 4.640 -0.009 0.000 0.243 198 D C 0.301 176.656 176.300 0.091 0.000 1.121 198 D CA -0.063 53.962 54.000 0.043 0.000 0.898 198 D CB 1.119 41.949 40.800 0.050 0.000 1.202 198 D HN 0.620 nan 8.370 nan 0.000 0.428 199 T N 2.205 116.797 114.554 0.064 0.000 2.624 199 T HA -0.291 4.053 4.350 -0.009 0.000 0.266 199 T C 1.927 176.724 174.700 0.162 0.000 1.050 199 T CA 2.623 64.788 62.100 0.108 0.000 1.163 199 T CB -0.584 68.320 68.868 0.060 0.000 0.861 199 T HN 0.708 nan 8.240 nan 0.000 0.443 200 A N 1.516 124.409 122.820 0.122 0.000 1.877 200 A HA 0.173 4.488 4.320 -0.009 0.000 0.216 200 A C 2.736 180.428 177.584 0.181 0.000 1.186 200 A CA 2.094 54.216 52.037 0.141 0.000 0.620 200 A CB -1.284 17.793 19.000 0.128 0.000 0.822 200 A HN 0.583 nan 8.150 nan 0.000 0.443 201 A N -1.485 121.453 122.820 0.198 0.000 1.902 201 A HA -0.067 4.247 4.320 -0.009 0.000 0.217 201 A C 2.037 179.762 177.584 0.235 0.000 1.181 201 A CA 1.671 53.825 52.037 0.196 0.000 0.623 201 A CB -0.722 18.388 19.000 0.185 0.000 0.818 201 A HN 0.564 nan 8.150 nan 0.000 0.443 202 F N 0.797 120.812 119.950 0.109 0.000 2.134 202 F HA -0.089 4.433 4.527 -0.009 0.000 0.299 202 F C 2.575 178.458 175.800 0.138 0.000 1.097 202 F CA 0.939 59.034 58.000 0.159 0.000 1.264 202 F CB -0.458 38.629 39.000 0.144 0.000 1.001 202 F HN 0.249 nan 8.300 nan 0.000 0.479 203 A N -0.111 122.813 122.820 0.172 0.000 1.969 203 A HA -0.124 4.191 4.320 -0.009 0.000 0.218 203 A C 2.349 179.895 177.584 -0.063 0.000 1.169 203 A CA 1.369 53.416 52.037 0.017 0.000 0.635 203 A CB -1.007 18.031 19.000 0.065 0.000 0.810 203 A HN 0.483 nan 8.150 nan 0.000 0.445 204 L N -0.892 120.328 121.223 -0.004 0.000 2.056 204 L HA -0.149 4.186 4.340 -0.009 0.000 0.207 204 L C 2.960 179.777 176.870 -0.088 0.000 1.078 204 L CA 1.303 56.125 54.840 -0.029 0.000 0.749 204 L CB -0.538 41.530 42.059 0.016 0.000 0.901 204 L HN 0.456 nan 8.230 nan 0.000 0.433 205 A N 0.181 122.950 122.820 -0.085 0.000 1.865 205 A HA -0.292 4.023 4.320 -0.009 0.000 0.217 205 A C 2.382 179.747 177.584 -0.365 0.000 1.191 205 A CA 1.966 53.940 52.037 -0.105 0.000 0.623 205 A CB -0.689 18.338 19.000 0.045 0.000 0.826 205 A HN 0.451 nan 8.150 nan 0.000 0.444 206 R N -0.470 119.577 120.500 -0.755 0.000 2.080 206 R HA -0.197 4.138 4.340 -0.009 0.000 0.236 206 R C 1.375 177.346 176.300 -0.547 0.000 1.137 206 R CA 2.099 57.486 56.100 -1.187 0.000 0.943 206 R CB -0.478 29.186 30.300 -1.060 0.000 0.846 206 R HN 0.420 nan 8.270 nan 0.000 0.431 207 D N -0.250 119.956 120.400 -0.323 0.000 2.219 207 D HA -0.048 4.587 4.640 -0.009 0.000 0.205 207 D C 1.495 177.705 176.300 -0.149 0.000 0.970 207 D CA 1.078 54.963 54.000 -0.191 0.000 0.851 207 D CB 0.080 40.808 40.800 -0.119 0.000 0.943 207 D HN 0.183 nan 8.370 nan 0.000 0.488 208 S N -0.169 115.441 115.700 -0.150 0.000 2.548 208 S HA -0.033 4.432 4.470 -0.009 0.000 0.215 208 S C 0.050 174.598 174.600 -0.087 0.000 0.976 208 S CA 0.002 58.144 58.200 -0.096 0.000 0.908 208 S CB 0.465 63.624 63.200 -0.068 0.000 0.781 208 S HN 0.125 nan 8.310 nan 0.000 0.519 209 D N 0.294 120.613 120.400 -0.135 0.000 2.798 209 D HA -0.134 4.501 4.640 -0.009 0.000 0.237 209 D C -1.094 175.191 176.300 -0.024 0.000 1.092 209 D CA 0.131 54.076 54.000 -0.092 0.000 0.727 209 D CB -1.430 39.339 40.800 -0.052 0.000 1.087 209 D HN 0.229 nan 8.370 nan 0.000 0.437 210 L N 1.090 122.302 121.223 -0.018 0.000 2.265 210 L HA 0.574 4.909 4.340 -0.009 0.000 0.289 210 L C -2.096 174.847 176.870 0.121 0.000 1.033 210 L CA -1.723 53.144 54.840 0.044 0.000 0.814 210 L CB 1.129 43.207 42.059 0.031 0.000 1.203 210 L HN -0.127 nan 8.230 nan 0.000 0.423 211 P HA 0.234 nan 4.420 nan 0.000 0.271 211 P C -1.382 175.948 177.300 0.050 0.000 1.216 211 P CA -0.246 62.914 63.100 0.100 0.000 0.776 211 P CB 0.830 32.589 31.700 0.099 0.000 0.881 212 L N 3.092 124.332 121.223 0.028 0.000 2.406 212 L HA 0.541 4.875 4.340 -0.009 0.000 0.272 212 L C -0.630 176.241 176.870 0.001 0.000 0.980 212 L CA -0.676 54.173 54.840 0.015 0.000 0.831 212 L CB 1.662 43.736 42.059 0.025 0.000 1.253 212 L HN 0.198 nan 8.230 nan 0.000 0.406 213 R N 4.879 125.385 120.500 0.010 0.000 2.288 213 R HA 0.643 4.978 4.340 -0.009 0.000 0.326 213 R C -1.333 175.072 176.300 0.174 0.000 0.959 213 R CA -0.625 55.499 56.100 0.039 0.000 0.834 213 R CB 0.777 31.037 30.300 -0.067 0.000 1.157 213 R HN 0.672 nan 8.270 nan 0.000 0.470 214 I N 7.189 127.864 120.570 0.175 0.000 2.304 214 I HA 0.333 4.498 4.170 -0.009 0.000 0.291 214 I C -0.412 175.887 176.117 0.303 0.000 1.018 214 I CA -0.041 61.385 61.300 0.209 0.000 1.260 214 I CB 0.678 38.752 38.000 0.123 0.000 1.390 214 I HN 0.517 nan 8.210 nan 0.000 0.475 215 F N 3.554 123.526 119.950 0.036 0.000 2.685 215 F HA 0.932 5.453 4.527 -0.009 0.000 0.315 215 F C -0.068 175.759 175.800 0.045 0.000 1.126 215 F CA -1.146 56.880 58.000 0.045 0.000 0.950 215 F CB 1.235 40.253 39.000 0.030 0.000 1.360 215 F HN 0.445 nan 8.300 nan 0.000 0.469 216 G N 1.257 109.977 108.800 -0.132 0.000 2.379 216 G HA2 0.513 4.468 3.960 -0.009 0.000 0.327 216 G HA3 0.513 4.468 3.960 -0.009 0.000 0.327 216 G C -1.081 173.719 174.900 -0.168 0.000 1.145 216 G CA -1.057 43.885 45.100 -0.263 0.000 0.905 216 G HN 0.759 nan 8.290 nan 0.000 0.466 217 M N 3.130 122.583 119.600 -0.244 0.000 3.436 217 M HA 0.066 4.541 4.480 -0.009 0.000 0.240 217 M C 1.630 177.955 176.300 0.041 0.000 1.469 217 M CA -0.374 54.938 55.300 0.019 0.000 1.622 217 M CB 0.405 33.010 32.600 0.007 0.000 1.098 217 M HN 0.674 nan 8.290 nan 0.000 0.568 218 S N 0.451 116.197 115.700 0.078 0.000 2.481 218 S HA -0.012 4.453 4.470 -0.009 0.000 0.231 218 S C 0.382 175.012 174.600 0.051 0.000 0.996 218 S CA 0.289 58.522 58.200 0.054 0.000 0.942 218 S CB -0.274 62.969 63.200 0.071 0.000 0.768 218 S HN 0.756 nan 8.310 nan 0.000 0.520 219 E N -0.394 119.846 120.200 0.068 0.000 2.392 219 E HA 0.373 4.717 4.350 -0.009 0.000 0.281 219 E C -3.436 173.202 176.600 0.064 0.000 1.088 219 E CA -2.197 54.235 56.400 0.053 0.000 0.850 219 E CB 0.135 29.864 29.700 0.048 0.000 1.267 219 E HN -0.036 nan 8.360 nan 0.000 0.438 220 P HA 0.100 nan 4.420 nan 0.000 0.266 220 P C 0.777 178.121 177.300 0.074 0.000 1.195 220 P CA 1.481 64.618 63.100 0.061 0.000 0.768 220 P CB 0.629 32.347 31.700 0.030 0.000 0.838 221 G N 1.118 109.971 108.800 0.089 0.000 2.176 221 G HA2 -0.301 3.654 3.960 -0.009 0.000 0.253 221 G HA3 -0.301 3.654 3.960 -0.009 0.000 0.253 221 G C 0.874 175.811 174.900 0.061 0.000 0.979 221 G CA 0.163 45.308 45.100 0.076 0.000 0.641 221 G HN 0.390 nan 8.290 nan 0.000 0.530 222 V N 0.621 120.582 119.914 0.078 0.000 2.287 222 V HA -0.177 3.938 4.120 -0.009 0.000 0.248 222 V C 2.723 178.811 176.094 -0.010 0.000 1.053 222 V CA 2.500 64.841 62.300 0.068 0.000 1.027 222 V CB -0.557 31.363 31.823 0.162 0.000 0.646 222 V HN 0.511 nan 8.190 nan 0.000 0.447 223 L N -0.237 120.997 121.223 0.019 0.000 1.989 223 L HA -0.179 4.155 4.340 -0.009 0.000 0.211 223 L C 2.233 179.043 176.870 -0.100 0.000 1.071 223 L CA 2.054 56.858 54.840 -0.061 0.000 0.749 223 L CB -0.857 41.219 42.059 0.028 0.000 0.890 223 L HN 0.292 nan 8.230 nan 0.000 0.431 224 L N -0.346 120.838 121.223 -0.065 0.000 2.042 224 L HA -0.218 4.116 4.340 -0.009 0.000 0.210 224 L C 2.699 179.476 176.870 -0.154 0.000 1.076 224 L CA 1.761 56.525 54.840 -0.127 0.000 0.749 224 L CB -0.616 41.408 42.059 -0.058 0.000 0.893 224 L HN 0.283 nan 8.230 nan 0.000 0.432 225 R N -0.645 119.835 120.500 -0.033 0.000 2.070 225 R HA -0.117 4.217 4.340 -0.009 0.000 0.233 225 R C 2.325 178.629 176.300 0.007 0.000 1.137 225 R CA 1.901 58.025 56.100 0.039 0.000 0.945 225 R CB -0.558 29.771 30.300 0.047 0.000 0.845 225 R HN 0.363 nan 8.270 nan 0.000 0.430 226 I N 0.801 121.329 120.570 -0.070 0.000 2.248 226 I HA -0.298 3.867 4.170 -0.009 0.000 0.248 226 I C 2.093 178.212 176.117 0.003 0.000 1.107 226 I CA 0.897 62.145 61.300 -0.087 0.000 1.373 226 I CB -0.207 37.619 38.000 -0.289 0.000 1.055 226 I HN 0.140 nan 8.210 nan 0.000 0.418 227 L N 0.111 121.293 121.223 -0.068 0.000 2.131 227 L HA -0.217 4.118 4.340 -0.009 0.000 0.210 227 L C 2.181 179.051 176.870 -0.001 0.000 1.092 227 L CA 1.899 56.720 54.840 -0.030 0.000 0.759 227 L CB -1.021 40.925 42.059 -0.188 0.000 0.903 227 L HN 0.310 nan 8.230 nan 0.000 0.435 228 H N -1.073 118.031 119.070 0.058 0.000 2.536 228 H HA 0.329 4.880 4.556 -0.008 0.000 0.276 228 H C 1.621 176.957 175.328 0.012 0.000 1.019 228 H CA 0.582 56.644 56.048 0.023 0.000 1.159 228 H CB 0.049 29.818 29.762 0.011 0.000 1.373 228 H HN 0.362 nan 8.280 nan 0.000 0.584 229 G N 0.137 109.023 108.800 0.145 0.000 2.179 229 G HA2 -0.242 3.712 3.960 -0.009 0.000 0.220 229 G HA3 -0.242 3.712 3.960 -0.009 0.000 0.220 229 G C 0.671 175.623 174.900 0.087 0.000 0.990 229 G CA 0.043 45.201 45.100 0.097 0.000 0.646 229 G HN 0.677 nan 8.290 nan 0.000 0.517 230 A N 0.326 123.196 122.820 0.082 0.000 2.561 230 A HA 0.489 4.804 4.320 -0.009 0.000 0.234 230 A C 0.722 178.328 177.584 0.037 0.000 1.055 230 A CA 0.687 52.754 52.037 0.051 0.000 0.756 230 A CB 0.240 19.266 19.000 0.043 0.000 0.986 230 A HN 0.344 nan 8.150 nan 0.000 0.505 231 Q N 1.907 121.726 119.800 0.032 0.000 2.810 231 Q HA 0.349 4.684 4.340 -0.009 0.000 0.236 231 Q C -0.767 175.246 176.000 0.022 0.000 1.278 231 Q CA 0.465 56.285 55.803 0.028 0.000 1.065 231 Q CB 0.109 28.865 28.738 0.029 0.000 1.364 231 Q HN 0.630 nan 8.270 nan 0.000 0.570 232 I N 0.275 120.852 120.570 0.010 0.000 2.354 232 I HA 0.532 4.697 4.170 -0.009 0.000 0.292 232 I C 1.015 177.174 176.117 0.070 0.000 0.989 232 I CA -0.375 60.946 61.300 0.035 0.000 1.188 232 I CB 1.414 39.430 38.000 0.026 0.000 1.342 232 I HN 0.615 nan 8.210 nan 0.000 0.457 233 G N 5.208 114.067 108.800 0.098 0.000 2.498 233 G HA2 -0.192 3.763 3.960 -0.009 0.000 0.245 233 G HA3 -0.192 3.763 3.960 -0.009 0.000 0.245 233 G C -0.274 174.669 174.900 0.073 0.000 1.204 233 G CA -0.433 44.743 45.100 0.128 0.000 0.933 233 G HN 0.567 nan 8.290 nan 0.000 0.574 234 T N 0.770 115.380 114.554 0.093 0.000 2.829 234 T HA 0.625 4.970 4.350 -0.009 0.000 0.280 234 T C -0.194 174.540 174.700 0.055 0.000 0.999 234 T CA -0.399 61.742 62.100 0.068 0.000 0.983 234 T CB 1.791 70.707 68.868 0.079 0.000 0.968 234 T HN 0.717 nan 8.240 nan 0.000 0.446 235 L N 3.819 125.065 121.223 0.038 0.000 2.280 235 L HA 0.576 4.911 4.340 -0.009 0.000 0.287 235 L C -0.948 175.917 176.870 -0.010 0.000 1.023 235 L CA -0.761 54.091 54.840 0.020 0.000 0.819 235 L CB 0.870 42.951 42.059 0.036 0.000 1.212 235 L HN 0.407 nan 8.230 nan 0.000 0.420 236 V N 5.677 125.556 119.914 -0.058 0.000 2.348 236 V HA 0.388 4.502 4.120 -0.009 0.000 0.270 236 V C -0.130 175.857 176.094 -0.179 0.000 1.037 236 V CA -0.221 61.968 62.300 -0.185 0.000 0.872 236 V CB 1.200 32.834 31.823 -0.316 0.000 1.002 236 V HN 0.815 nan 8.190 nan 0.000 0.464 237 Q N 3.851 123.618 119.800 -0.055 0.000 2.391 237 Q HA 0.624 4.959 4.340 -0.009 0.000 0.279 237 Q C -0.086 176.014 176.000 0.166 0.000 1.028 237 Q CA 0.221 56.092 55.803 0.113 0.000 0.836 237 Q CB 2.394 31.189 28.738 0.095 0.000 1.414 237 Q HN 1.118 nan 8.270 nan 0.000 0.397 238 G N 1.930 110.855 108.800 0.209 0.000 2.855 238 G HA2 -0.246 3.708 3.960 -0.009 0.000 0.352 238 G HA3 -0.246 3.708 3.960 -0.009 0.000 0.352 238 G C -0.891 174.105 174.900 0.159 0.000 1.415 238 G CA 0.018 45.198 45.100 0.133 0.000 0.871 238 G HN 0.903 nan 8.290 nan 0.000 0.543 239 R N -1.310 119.240 120.500 0.083 0.000 2.943 239 R HA 0.879 5.213 4.340 -0.009 0.000 0.246 239 R C 0.233 176.569 176.300 0.060 0.000 1.201 239 R CA -0.434 55.712 56.100 0.076 0.000 1.056 239 R CB 1.061 31.376 30.300 0.026 0.000 1.243 239 R HN 0.595 nan 8.270 nan 0.000 0.498 240 S N 0.000 115.733 115.700 0.055 0.000 2.498 240 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 240 S CA 0.000 58.225 58.200 0.041 0.000 1.107 240 S CB 0.000 63.225 63.200 0.042 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517