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 3pnl_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKKLINDVQD VLDEQLAGLA KAHPSLTLHQ DPVYVTRADA PVAGKVALLS DATA SEQUENCE GGGSGHEPMH CGYIGQGMLS GACPGEIFTS PTPDKIFECA MQVDGGEGVL DATA SEQUENCE LIIKNYTGDI LNFETATELL HDSGVKVTTV VIDDDVAVKD SLYTAGRRGV DATA SEQUENCE ANTVLIEKLV GAAAERGDSL DACAELGRKL NNQGHSIGIA LGACTVPAAG DATA SEQUENCE KPSFTLADNE MEFGVGIHGE PGIDRRPFSS LDQTVDEMFD TLLVNGSYHR DATA SEQUENCE TLRFWDYQQG SWQEEQQTKQ PLQSGDRVIA LVNNLGATPL SELYGVYNRL DATA SEQUENCE TTRCQQAGLT IERNLIGAYC TSLDMTGFSI TLLKVDDETL ALWDAPVHTP DATA SEQUENCE ALNWGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 2 K N 1.500 121.885 120.400 -0.026 0.000 3.353 2 K HA -0.105 4.216 4.320 0.002 0.000 0.272 2 K C -1.239 175.344 176.600 -0.029 0.000 1.071 2 K CA 0.608 56.880 56.287 -0.024 0.000 0.789 2 K CB -1.594 30.893 32.500 -0.021 0.000 1.325 2 K HN 0.531 nan 8.250 nan 0.000 0.464 3 K N 0.901 121.282 120.400 -0.033 0.000 2.208 3 K HA 0.348 4.669 4.320 0.002 0.000 0.247 3 K C 0.281 176.860 176.600 -0.034 0.000 0.953 3 K CA -0.911 55.353 56.287 -0.038 0.000 0.837 3 K CB 1.084 33.554 32.500 -0.049 0.000 1.131 3 K HN 0.121 nan 8.250 nan 0.000 0.431 4 L N 4.939 126.142 121.223 -0.034 0.000 2.382 4 L HA 0.211 4.552 4.340 0.002 0.000 0.259 4 L C 0.058 176.907 176.870 -0.034 0.000 1.291 4 L CA 0.036 54.858 54.840 -0.030 0.000 1.176 4 L CB -0.922 41.120 42.059 -0.028 0.000 1.373 4 L HN 0.439 nan 8.230 nan 0.000 0.426 5 I N -2.685 117.865 120.570 -0.034 0.000 3.174 5 I HA 0.560 4.732 4.170 0.002 0.000 0.313 5 I C -0.443 175.657 176.117 -0.030 0.000 1.155 5 I CA -1.006 60.273 61.300 -0.035 0.000 0.977 5 I CB 1.970 39.944 38.000 -0.043 0.000 1.248 5 I HN 0.076 nan 8.210 nan 0.000 0.453 6 N N 1.045 119.728 118.700 -0.028 0.000 2.178 6 N HA 0.191 4.933 4.740 0.002 0.000 0.255 6 N C -0.828 174.667 175.510 -0.025 0.000 1.245 6 N CA -0.343 52.692 53.050 -0.025 0.000 0.893 6 N CB -0.147 38.326 38.487 -0.022 0.000 1.211 6 N HN 0.635 nan 8.380 nan 0.000 0.383 7 D N 1.024 121.410 120.400 -0.023 0.000 2.424 7 D HA 0.045 4.686 4.640 0.002 0.000 0.244 7 D C 1.519 177.803 176.300 -0.027 0.000 1.134 7 D CA -0.068 53.918 54.000 -0.022 0.000 0.881 7 D CB 1.164 41.953 40.800 -0.019 0.000 1.191 7 D HN 0.043 nan 8.370 nan 0.000 0.445 8 V N 2.429 122.326 119.914 -0.028 0.000 2.324 8 V HA -0.288 3.834 4.120 0.002 0.000 0.250 8 V C 2.325 178.399 176.094 -0.032 0.000 1.060 8 V CA 1.570 63.849 62.300 -0.034 0.000 1.042 8 V CB -0.367 31.437 31.823 -0.033 0.000 0.650 8 V HN 0.524 nan 8.190 nan 0.000 0.450 9 Q N -0.227 119.558 119.800 -0.025 0.000 2.226 9 Q HA -0.168 4.173 4.340 0.002 0.000 0.204 9 Q C 1.650 177.637 176.000 -0.022 0.000 0.975 9 Q CA 1.324 57.114 55.803 -0.022 0.000 0.866 9 Q CB -0.361 28.367 28.738 -0.016 0.000 0.915 9 Q HN 0.707 nan 8.270 nan 0.000 0.440 10 D N -0.357 120.029 120.400 -0.024 0.000 2.349 10 D HA -0.032 4.609 4.640 0.002 0.000 0.214 10 D C 1.778 178.061 176.300 -0.028 0.000 1.063 10 D CA 0.135 54.121 54.000 -0.024 0.000 0.847 10 D CB 0.298 41.085 40.800 -0.022 0.000 0.933 10 D HN 0.106 nan 8.370 nan 0.000 0.513 11 V N 0.178 120.070 119.914 -0.036 0.000 2.332 11 V HA -0.246 3.875 4.120 0.002 0.000 0.248 11 V C 1.831 177.902 176.094 -0.039 0.000 1.055 11 V CA 1.445 63.719 62.300 -0.042 0.000 1.038 11 V CB -0.324 31.466 31.823 -0.056 0.000 0.651 11 V HN 0.034 nan 8.190 nan 0.000 0.450 12 L N 0.639 121.840 121.223 -0.037 0.000 2.109 12 L HA 0.015 4.357 4.340 0.002 0.000 0.207 12 L C 2.368 179.226 176.870 -0.020 0.000 1.086 12 L CA 1.953 56.776 54.840 -0.029 0.000 0.760 12 L CB -1.551 40.494 42.059 -0.023 0.000 0.910 12 L HN 0.388 nan 8.230 nan 0.000 0.437 13 D N -0.062 120.326 120.400 -0.020 0.000 2.104 13 D HA -0.204 4.437 4.640 0.002 0.000 0.194 13 D C 2.080 178.367 176.300 -0.021 0.000 0.994 13 D CA 1.260 55.249 54.000 -0.018 0.000 0.830 13 D CB 0.104 40.893 40.800 -0.019 0.000 0.959 13 D HN 0.434 nan 8.370 nan 0.000 0.452 14 E N 0.266 120.453 120.200 -0.023 0.000 2.072 14 E HA -0.133 4.219 4.350 0.002 0.000 0.191 14 E C 2.197 178.784 176.600 -0.021 0.000 0.985 14 E CA 0.625 57.011 56.400 -0.023 0.000 0.801 14 E CB -0.033 29.652 29.700 -0.025 0.000 0.750 14 E HN 0.372 nan 8.360 nan 0.000 0.452 15 Q N 0.190 119.977 119.800 -0.022 0.000 2.172 15 Q HA -0.050 4.292 4.340 0.002 0.000 0.200 15 Q C 2.226 178.221 176.000 -0.008 0.000 0.964 15 Q CA 0.709 56.501 55.803 -0.018 0.000 0.855 15 Q CB 0.150 28.873 28.738 -0.026 0.000 0.918 15 Q HN 0.290 nan 8.270 nan 0.000 0.444 16 L N -0.165 121.054 121.223 -0.007 0.000 2.095 16 L HA -0.060 4.282 4.340 0.002 0.000 0.204 16 L C 2.490 179.358 176.870 -0.003 0.000 1.080 16 L CA 0.650 55.491 54.840 0.001 0.000 0.759 16 L CB -0.517 41.543 42.059 0.001 0.000 0.914 16 L HN 0.183 nan 8.230 nan 0.000 0.439 17 A N 0.574 123.386 122.820 -0.015 0.000 1.903 17 A HA -0.232 4.090 4.320 0.002 0.000 0.219 17 A C 2.355 179.930 177.584 -0.015 0.000 1.191 17 A CA 2.115 54.139 52.037 -0.021 0.000 0.638 17 A CB -1.460 17.525 19.000 -0.025 0.000 0.823 17 A HN 0.460 nan 8.150 nan 0.000 0.451 18 G N -0.574 108.218 108.800 -0.013 0.000 2.442 18 G HA2 -0.143 3.818 3.960 0.002 0.000 0.219 18 G HA3 -0.143 3.818 3.960 0.002 0.000 0.219 18 G C 1.496 176.399 174.900 0.005 0.000 1.141 18 G CA 1.228 46.320 45.100 -0.014 0.000 0.763 18 G HN 0.526 nan 8.290 nan 0.000 0.554 19 L N 1.247 122.493 121.223 0.039 0.000 1.994 19 L HA 0.141 4.482 4.340 0.002 0.000 0.208 19 L C 3.099 180.053 176.870 0.140 0.000 1.071 19 L CA 2.342 57.255 54.840 0.122 0.000 0.745 19 L CB -0.709 41.401 42.059 0.084 0.000 0.892 19 L HN 0.214 nan 8.230 nan 0.000 0.431 20 A N -0.579 122.275 122.820 0.057 0.000 1.902 20 A HA -0.258 4.064 4.320 0.002 0.000 0.217 20 A C 2.328 179.915 177.584 0.006 0.000 1.181 20 A CA 2.121 54.176 52.037 0.030 0.000 0.623 20 A CB -0.596 18.393 19.000 -0.019 0.000 0.818 20 A HN 0.521 nan 8.150 nan 0.000 0.443 21 K N -0.374 120.013 120.400 -0.021 0.000 2.103 21 K HA -0.074 4.247 4.320 0.002 0.000 0.207 21 K C 2.143 178.689 176.600 -0.090 0.000 1.048 21 K CA 1.221 57.479 56.287 -0.048 0.000 0.930 21 K CB -0.289 32.182 32.500 -0.048 0.000 0.716 21 K HN 0.460 nan 8.250 nan 0.000 0.444 22 A N 0.718 123.449 122.820 -0.149 0.000 2.016 22 A HA -0.063 4.258 4.320 0.002 0.000 0.217 22 A C 0.301 177.573 177.584 -0.520 0.000 1.162 22 A CA 0.788 52.609 52.037 -0.360 0.000 0.662 22 A CB -0.097 18.598 19.000 -0.509 0.000 0.812 22 A HN 0.219 nan 8.150 nan 0.000 0.450 23 H N -0.956 118.101 119.070 -0.021 0.000 2.792 23 H HA 0.248 4.804 4.556 -0.000 0.000 0.298 23 H C -2.136 173.180 175.328 -0.020 0.000 1.042 23 H CA -1.845 54.192 56.048 -0.018 0.000 1.300 23 H CB 1.154 30.907 29.762 -0.015 0.000 1.431 23 H HN 0.169 nan 8.280 nan 0.000 0.496 24 P HA -0.159 nan 4.420 nan 0.000 0.217 24 P C 1.626 178.947 177.300 0.035 0.000 1.150 24 P CA 1.203 64.317 63.100 0.023 0.000 0.832 24 P CB 0.276 31.979 31.700 0.005 0.000 0.787 25 S N -1.513 114.222 115.700 0.058 0.000 2.547 25 S HA -0.022 4.449 4.470 0.002 0.000 0.235 25 S C 0.706 175.332 174.600 0.044 0.000 0.980 25 S CA 0.467 58.694 58.200 0.045 0.000 0.941 25 S CB -1.029 62.199 63.200 0.046 0.000 0.763 25 S HN 0.040 nan 8.310 nan 0.000 0.532 26 L N 1.620 122.876 121.223 0.055 0.000 2.346 26 L HA 0.478 4.820 4.340 0.002 0.000 0.276 26 L C -0.638 176.237 176.870 0.010 0.000 1.006 26 L CA -0.552 54.314 54.840 0.043 0.000 0.817 26 L CB 2.042 44.130 42.059 0.047 0.000 1.272 26 L HN -0.008 nan 8.230 nan 0.000 0.421 27 T N 3.652 118.204 114.554 -0.004 0.000 2.771 27 T HA 0.383 4.735 4.350 0.002 0.000 0.281 27 T C -0.436 174.125 174.700 -0.232 0.000 0.982 27 T CA -0.386 61.625 62.100 -0.149 0.000 0.978 27 T CB 1.652 70.385 68.868 -0.225 0.000 0.930 27 T HN 0.212 nan 8.240 nan 0.000 0.447 28 L N 5.843 126.908 121.223 -0.263 0.000 2.261 28 L HA 0.325 4.667 4.340 0.002 0.000 0.289 28 L C -0.053 176.569 176.870 -0.412 0.000 1.059 28 L CA -0.149 54.559 54.840 -0.220 0.000 0.816 28 L CB -0.189 41.798 42.059 -0.119 0.000 1.191 28 L HN 0.639 nan 8.230 nan 0.000 0.431 29 H N 3.418 122.288 119.070 -0.333 0.000 2.482 29 H HA 0.427 4.984 4.556 0.002 0.000 0.344 29 H C -0.767 174.339 175.328 -0.371 0.000 1.151 29 H CA -0.728 55.039 56.048 -0.467 0.000 1.300 29 H CB 1.739 30.902 29.762 -0.998 0.000 1.494 29 H HN 0.536 nan 8.280 nan 0.000 0.542 30 Q N 0.584 120.299 119.800 -0.141 0.000 2.399 30 Q HA 0.153 4.494 4.340 0.002 0.000 0.276 30 Q C -1.066 174.915 176.000 -0.032 0.000 1.098 30 Q CA -0.624 55.132 55.803 -0.079 0.000 0.827 30 Q CB 1.488 30.193 28.738 -0.056 0.000 1.386 30 Q HN 0.716 nan 8.270 nan 0.000 0.443 31 D N 1.518 121.919 120.400 0.002 0.000 2.890 31 D HA -0.126 4.516 4.640 0.002 0.000 0.226 31 D C -2.295 174.050 176.300 0.074 0.000 1.207 31 D CA 0.216 54.236 54.000 0.034 0.000 0.764 31 D CB -0.122 40.692 40.800 0.022 0.000 0.948 31 D HN 0.338 nan 8.370 nan 0.000 0.404 32 P HA 0.298 nan 4.420 nan 0.000 0.284 32 P C -0.204 177.162 177.300 0.110 0.000 1.258 32 P CA -0.776 62.410 63.100 0.144 0.000 0.824 32 P CB 1.194 33.024 31.700 0.216 0.000 1.038 33 V N 3.872 123.835 119.914 0.081 0.000 2.599 33 V HA 0.112 4.234 4.120 0.002 0.000 0.300 33 V C 0.166 176.359 176.094 0.165 0.000 1.034 33 V CA 1.007 63.327 62.300 0.034 0.000 1.115 33 V CB -1.459 30.390 31.823 0.044 0.000 0.934 33 V HN 0.757 nan 8.190 nan 0.000 0.485 34 Y N 2.045 122.399 120.300 0.089 0.000 2.814 34 Y HA 0.766 5.316 4.550 0.001 0.000 0.348 34 Y C -1.295 174.706 175.900 0.168 0.000 1.245 34 Y CA -1.558 56.590 58.100 0.079 0.000 1.086 34 Y CB 1.322 39.785 38.460 0.004 0.000 1.373 34 Y HN 0.196 nan 8.280 nan 0.000 0.451 35 V N 1.591 121.717 119.914 0.353 0.000 2.656 35 V HA 0.823 4.944 4.120 0.002 0.000 0.307 35 V C -0.461 175.819 176.094 0.311 0.000 1.051 35 V CA -0.047 62.424 62.300 0.285 0.000 0.893 35 V CB 1.670 33.586 31.823 0.155 0.000 0.999 35 V HN 1.108 nan 8.190 nan 0.000 0.426 36 T N 1.129 115.882 114.554 0.332 0.000 2.906 36 T HA 0.636 4.987 4.350 0.002 0.000 0.295 36 T C -0.347 174.451 174.700 0.165 0.000 1.075 36 T CA -1.062 61.188 62.100 0.249 0.000 1.005 36 T CB 1.561 70.609 68.868 0.300 0.000 1.136 36 T HN 0.526 nan 8.240 nan 0.000 0.498 37 R N 0.773 121.338 120.500 0.109 0.000 2.538 37 R HA 0.352 4.693 4.340 0.002 0.000 0.282 37 R C 1.659 178.009 176.300 0.083 0.000 1.009 37 R CA 0.248 56.392 56.100 0.074 0.000 1.063 37 R CB 0.189 30.521 30.300 0.052 0.000 0.945 37 R HN 0.870 nan 8.270 nan 0.000 0.414 38 A N 2.990 125.844 122.820 0.056 0.000 2.076 38 A HA -0.195 4.127 4.320 0.002 0.000 0.220 38 A C 1.028 178.637 177.584 0.041 0.000 1.160 38 A CA 1.827 53.889 52.037 0.042 0.000 0.653 38 A CB -0.288 18.722 19.000 0.016 0.000 0.801 38 A HN 0.861 nan 8.150 nan 0.000 0.455 39 D N -0.828 119.594 120.400 0.037 0.000 2.368 39 D HA 0.444 5.085 4.640 0.002 0.000 0.218 39 D C 0.484 176.802 176.300 0.031 0.000 1.112 39 D CA 0.344 54.361 54.000 0.029 0.000 0.834 39 D CB -0.450 40.361 40.800 0.018 0.000 0.953 39 D HN 0.351 nan 8.370 nan 0.000 0.505 40 A N 1.389 124.235 122.820 0.044 0.000 2.371 40 A HA 0.533 4.854 4.320 0.002 0.000 0.257 40 A C -2.257 175.349 177.584 0.037 0.000 1.089 40 A CA -1.123 50.936 52.037 0.036 0.000 0.794 40 A CB 0.037 19.062 19.000 0.042 0.000 1.029 40 A HN 0.061 nan 8.150 nan 0.000 0.488 41 P HA 0.313 nan 4.420 nan 0.000 0.276 41 P C -0.863 176.438 177.300 0.002 0.000 1.230 41 P CA -0.151 62.949 63.100 -0.000 0.000 0.776 41 P CB 0.817 32.509 31.700 -0.014 0.000 0.888 42 V N 2.761 122.675 119.914 -0.000 0.000 2.333 42 V HA 0.439 4.560 4.120 0.002 0.000 0.274 42 V C 0.774 176.865 176.094 -0.005 0.000 1.028 42 V CA -0.927 61.373 62.300 0.001 0.000 0.851 42 V CB 0.401 32.227 31.823 0.004 0.000 1.000 42 V HN 0.713 nan 8.190 nan 0.000 0.456 43 A N 3.911 126.728 122.820 -0.005 0.000 2.477 43 A HA 0.575 4.896 4.320 0.002 0.000 0.246 43 A C 1.451 179.031 177.584 -0.006 0.000 1.078 43 A CA 0.698 52.731 52.037 -0.007 0.000 0.770 43 A CB -0.071 18.926 19.000 -0.006 0.000 1.011 43 A HN 2.041 nan 8.150 nan 0.000 0.494 44 G N 0.859 109.654 108.800 -0.008 0.000 2.195 44 G HA2 -0.157 3.804 3.960 0.002 0.000 0.224 44 G HA3 -0.157 3.804 3.960 0.002 0.000 0.224 44 G C 0.083 174.980 174.900 -0.005 0.000 0.990 44 G CA 0.540 45.636 45.100 -0.006 0.000 0.639 44 G HN 0.837 nan 8.290 nan 0.000 0.514 45 K N 0.249 120.644 120.400 -0.008 0.000 2.318 45 K HA 0.699 5.021 4.320 0.002 0.000 0.249 45 K C 0.433 177.025 176.600 -0.012 0.000 0.942 45 K CA -0.656 55.627 56.287 -0.007 0.000 0.808 45 K CB 2.256 34.753 32.500 -0.004 0.000 1.189 45 K HN 0.199 nan 8.250 nan 0.000 0.428 46 V N 2.586 122.493 119.914 -0.011 0.000 2.617 46 V HA 0.124 4.245 4.120 0.002 0.000 0.304 46 V C 0.223 176.310 176.094 -0.012 0.000 1.040 46 V CA -0.040 62.251 62.300 -0.014 0.000 1.149 46 V CB 0.570 32.389 31.823 -0.007 0.000 0.914 46 V HN 0.816 nan 8.190 nan 0.000 0.487 47 A N 6.258 129.067 122.820 -0.017 0.000 2.301 47 A HA 0.684 5.005 4.320 0.002 0.000 0.298 47 A C -0.713 176.868 177.584 -0.005 0.000 1.185 47 A CA -0.425 51.603 52.037 -0.014 0.000 0.830 47 A CB 0.602 19.585 19.000 -0.028 0.000 1.112 47 A HN 0.707 nan 8.150 nan 0.000 0.508 48 L N 3.001 124.227 121.223 0.005 0.000 2.287 48 L HA 0.697 5.039 4.340 0.002 0.000 0.287 48 L C -0.681 176.203 176.870 0.024 0.000 1.022 48 L CA -0.248 54.601 54.840 0.015 0.000 0.814 48 L CB 1.101 43.169 42.059 0.015 0.000 1.217 48 L HN 0.722 nan 8.230 nan 0.000 0.420 49 L N 3.543 124.785 121.223 0.033 0.000 2.370 49 L HA 0.819 5.160 4.340 0.002 0.000 0.266 49 L C -0.464 176.438 176.870 0.053 0.000 1.002 49 L CA 0.047 54.917 54.840 0.050 0.000 0.818 49 L CB 2.161 44.249 42.059 0.049 0.000 1.325 49 L HN 0.715 nan 8.230 nan 0.000 0.418 50 S N 1.315 117.035 115.700 0.034 0.000 2.790 50 S HA 0.999 5.471 4.470 0.002 0.000 0.292 50 S C -0.880 173.697 174.600 -0.038 0.000 1.197 50 S CA 0.036 58.168 58.200 -0.113 0.000 0.851 50 S CB 1.810 64.798 63.200 -0.354 0.000 1.217 50 S HN 1.165 nan 8.310 nan 0.000 0.526 51 G N -1.042 107.572 108.800 -0.309 0.000 2.316 51 G HA2 0.580 4.542 3.960 0.002 0.000 0.296 51 G HA3 0.580 4.542 3.960 0.002 0.000 0.296 51 G C -0.365 174.676 174.900 0.236 0.000 1.399 51 G CA 0.294 45.467 45.100 0.121 0.000 0.833 51 G HN 1.730 nan 8.290 nan 0.000 0.565 52 G N -1.842 107.194 108.800 0.393 0.000 2.324 52 G HA2 0.664 4.625 3.960 0.002 0.000 0.293 52 G HA3 0.664 4.625 3.960 0.002 0.000 0.293 52 G C 0.179 175.309 174.900 0.383 0.000 1.297 52 G CA 0.342 45.699 45.100 0.427 0.000 0.853 52 G HN 1.887 nan 8.290 nan 0.000 0.535 53 G N -0.117 108.929 108.800 0.411 0.000 2.554 53 G HA2 0.481 4.442 3.960 0.002 0.000 0.238 53 G HA3 0.481 4.442 3.960 0.002 0.000 0.238 53 G C 0.632 175.643 174.900 0.185 0.000 1.259 53 G CA 0.850 46.135 45.100 0.308 0.000 0.843 53 G HN 1.104 nan 8.290 nan 0.000 0.582 54 S N -0.685 115.052 115.700 0.062 0.000 2.576 54 S HA 0.450 4.921 4.470 0.002 0.000 0.272 54 S C 1.440 175.887 174.600 -0.255 0.000 1.352 54 S CA 0.956 59.122 58.200 -0.056 0.000 1.021 54 S CB 1.068 64.232 63.200 -0.060 0.000 0.887 54 S HN 1.956 nan 8.310 nan 0.000 0.542 55 G N 0.601 109.231 108.800 -0.284 0.000 2.184 55 G HA2 -0.152 3.810 3.960 0.002 0.000 0.206 55 G HA3 -0.152 3.810 3.960 0.002 0.000 0.206 55 G C 0.123 174.877 174.900 -0.243 0.000 0.995 55 G CA -0.138 44.756 45.100 -0.342 0.000 0.651 55 G HN 0.769 nan 8.290 nan 0.000 0.511 56 H N 0.597 119.734 119.070 0.112 0.000 2.581 56 H HA 0.313 4.868 4.556 -0.001 0.000 0.275 56 H C 0.505 175.843 175.328 0.015 0.000 1.126 56 H CA 0.007 56.088 56.048 0.054 0.000 1.097 56 H CB 0.445 30.205 29.762 -0.003 0.000 1.626 56 H HN 0.485 nan 8.280 nan 0.000 0.565 57 E N 3.245 123.477 120.200 0.053 0.000 2.608 57 E HA -0.053 4.299 4.350 0.002 0.000 0.259 57 E C -1.339 175.255 176.600 -0.009 0.000 0.951 57 E CA -0.637 55.763 56.400 0.000 0.000 0.945 57 E CB 0.794 30.478 29.700 -0.027 0.000 0.916 57 E HN 0.250 nan 8.360 nan 0.000 0.477 58 P HA -0.086 nan 4.420 nan 0.000 0.245 58 P C 0.047 177.217 177.300 -0.218 0.000 1.206 58 P CA 0.511 63.494 63.100 -0.195 0.000 0.781 58 P CB 0.375 31.847 31.700 -0.380 0.000 0.994 59 M N 0.876 120.484 119.600 0.013 0.000 2.184 59 M HA 0.051 4.532 4.480 0.002 0.000 0.351 59 M C 0.839 177.137 176.300 -0.003 0.000 1.395 59 M CA 0.246 55.567 55.300 0.036 0.000 1.117 59 M CB 0.347 32.922 32.600 -0.043 0.000 1.708 59 M HN -0.018 nan 8.290 nan 0.000 0.468 60 H N 2.673 121.860 119.070 0.195 0.000 2.750 60 H HA 0.084 4.644 4.556 0.006 0.000 0.263 60 H C 1.681 177.079 175.328 0.115 0.000 0.964 60 H CA 0.404 56.594 56.048 0.237 0.000 1.205 60 H CB 0.438 30.336 29.762 0.227 0.000 1.454 60 H HN 0.798 nan 8.280 nan 0.000 0.503 61 C N 0.744 120.122 119.300 0.131 0.000 2.435 61 C HA -0.038 4.423 4.460 0.002 0.000 0.279 61 C C 2.839 177.763 174.990 -0.110 0.000 1.321 61 C CA 1.185 60.228 59.018 0.042 0.000 1.752 61 C CB -1.268 26.492 27.740 0.034 0.000 1.959 61 C HN 0.645 nan 8.230 nan 0.000 0.500 62 G N -1.494 107.139 108.800 -0.278 0.000 2.653 62 G HA2 -0.161 3.800 3.960 0.002 0.000 0.212 62 G HA3 -0.161 3.800 3.960 0.002 0.000 0.212 62 G C 0.830 175.418 174.900 -0.521 0.000 1.138 62 G CA 0.509 45.328 45.100 -0.468 0.000 0.782 62 G HN 0.724 nan 8.290 nan 0.000 0.535 63 Y N -0.514 119.795 120.300 0.015 0.000 2.612 63 Y HA 0.428 4.979 4.550 0.001 0.000 0.250 63 Y C 0.712 176.612 175.900 -0.000 0.000 1.175 63 Y CA -1.002 57.103 58.100 0.007 0.000 1.205 63 Y CB 0.578 39.066 38.460 0.047 0.000 1.201 63 Y HN -0.014 nan 8.280 nan 0.000 0.532 64 I N 1.622 122.238 120.570 0.075 0.000 2.363 64 I HA 0.444 4.615 4.170 0.002 0.000 0.292 64 I C 0.741 176.870 176.117 0.020 0.000 1.075 64 I CA 0.482 61.816 61.300 0.056 0.000 1.333 64 I CB 0.175 38.202 38.000 0.046 0.000 1.415 64 I HN 0.313 nan 8.210 nan 0.000 0.502 65 G N 4.873 113.688 108.800 0.025 0.000 2.315 65 G HA2 0.086 4.048 3.960 0.002 0.000 0.294 65 G HA3 0.086 4.048 3.960 0.002 0.000 0.294 65 G C -1.579 173.326 174.900 0.008 0.000 1.300 65 G CA -0.828 44.282 45.100 0.017 0.000 0.843 65 G HN 0.487 nan 8.290 nan 0.000 0.527 66 Q N -0.193 119.624 119.800 0.028 0.000 2.330 66 Q HA 0.400 4.742 4.340 0.002 0.000 0.279 66 Q C 1.371 177.338 176.000 -0.055 0.000 1.024 66 Q CA 1.706 57.522 55.803 0.021 0.000 0.900 66 Q CB 0.275 29.070 28.738 0.095 0.000 1.221 66 Q HN 2.341 nan 8.270 nan 0.000 0.396 67 G N 2.671 111.431 108.800 -0.066 0.000 2.176 67 G HA2 -0.296 3.665 3.960 0.002 0.000 0.253 67 G HA3 -0.296 3.665 3.960 0.002 0.000 0.253 67 G C -0.107 174.720 174.900 -0.121 0.000 0.979 67 G CA 0.579 45.604 45.100 -0.125 0.000 0.641 67 G HN 0.649 nan 8.290 nan 0.000 0.530 68 M N -1.352 118.204 119.600 -0.072 0.000 2.351 68 M HA 0.670 5.152 4.480 0.002 0.000 0.428 68 M C -0.409 175.894 176.300 0.006 0.000 2.017 68 M CA -0.561 54.712 55.300 -0.044 0.000 1.199 68 M CB 0.363 32.940 32.600 -0.040 0.000 3.126 68 M HN 0.012 nan 8.290 nan 0.000 0.810 69 L N 1.291 122.544 121.223 0.049 0.000 2.439 69 L HA 0.246 4.587 4.340 0.002 0.000 0.269 69 L C 0.744 177.643 176.870 0.048 0.000 1.179 69 L CA -0.345 54.532 54.840 0.063 0.000 0.828 69 L CB 0.944 43.071 42.059 0.113 0.000 1.106 69 L HN 0.721 nan 8.230 nan 0.000 0.467 70 S N 0.386 116.109 115.700 0.038 0.000 2.478 70 S HA 0.235 4.707 4.470 0.002 0.000 0.222 70 S C 0.618 175.249 174.600 0.052 0.000 1.008 70 S CA 0.329 58.550 58.200 0.035 0.000 0.928 70 S CB 0.381 63.590 63.200 0.015 0.000 0.781 70 S HN 0.895 nan 8.310 nan 0.000 0.518 71 G N -0.211 108.625 108.800 0.061 0.000 2.559 71 G HA2 0.671 4.632 3.960 0.002 0.000 0.291 71 G HA3 0.671 4.632 3.960 0.002 0.000 0.291 71 G C -2.117 172.841 174.900 0.097 0.000 1.424 71 G CA -0.158 44.995 45.100 0.088 0.000 0.786 71 G HN 0.508 nan 8.290 nan 0.000 0.485 72 A N -1.359 121.539 122.820 0.129 0.000 2.574 72 A HA 0.621 4.943 4.320 0.002 0.000 0.297 72 A C -1.029 176.651 177.584 0.160 0.000 1.062 72 A CA -0.432 51.688 52.037 0.138 0.000 0.686 72 A CB 1.150 20.261 19.000 0.185 0.000 1.285 72 A HN 1.474 nan 8.150 nan 0.000 0.403 73 C N 3.586 122.975 119.300 0.148 0.000 2.206 73 C HA 0.581 5.042 4.460 0.002 0.000 0.324 73 C C -2.366 172.729 174.990 0.176 0.000 1.120 73 C CA -1.179 57.927 59.018 0.147 0.000 1.546 73 C CB 0.111 27.880 27.740 0.048 0.000 2.023 73 C HN 0.600 nan 8.230 nan 0.000 0.448 74 P HA 0.257 nan 4.420 nan 0.000 0.276 74 P C 0.318 177.697 177.300 0.132 0.000 1.235 74 P CA 0.816 64.014 63.100 0.163 0.000 0.772 74 P CB 1.081 32.856 31.700 0.125 0.000 0.871 75 G N 2.879 111.765 108.800 0.142 0.000 2.543 75 G HA2 0.222 4.183 3.960 0.002 0.000 0.267 75 G HA3 0.222 4.183 3.960 0.002 0.000 0.267 75 G C -0.099 174.846 174.900 0.075 0.000 1.406 75 G CA -0.449 44.715 45.100 0.108 0.000 1.048 75 G HN 0.394 nan 8.290 nan 0.000 0.548 76 E N -0.530 119.706 120.200 0.060 0.000 2.397 76 E HA 0.068 4.420 4.350 0.002 0.000 0.254 76 E C 0.577 177.188 176.600 0.018 0.000 1.231 76 E CA -0.259 56.157 56.400 0.027 0.000 0.954 76 E CB 0.816 30.530 29.700 0.024 0.000 1.024 76 E HN 0.168 nan 8.360 nan 0.000 0.481 77 I N 2.150 122.686 120.570 -0.057 0.000 2.752 77 I HA -0.193 3.978 4.170 0.002 0.000 0.286 77 I C 0.349 176.461 176.117 -0.009 0.000 1.180 77 I CA 0.550 61.745 61.300 -0.175 0.000 1.404 77 I CB -0.789 37.011 38.000 -0.334 0.000 1.389 77 I HN 0.485 nan 8.210 nan 0.000 0.549 78 F N 2.957 122.909 119.950 0.004 0.000 3.034 78 F HA -0.221 4.300 4.527 -0.009 0.000 0.286 78 F C 0.675 176.557 175.800 0.137 0.000 0.804 78 F CA 0.466 58.570 58.000 0.174 0.000 1.161 78 F CB -2.607 36.496 39.000 0.173 0.000 1.317 78 F HN 0.439 nan 8.300 nan 0.000 0.453 79 T N 0.162 114.870 114.554 0.257 0.000 2.815 79 T HA 0.479 4.830 4.350 0.002 0.000 0.289 79 T C 0.281 175.074 174.700 0.154 0.000 1.000 79 T CA -0.449 61.741 62.100 0.150 0.000 0.958 79 T CB 1.787 70.713 68.868 0.096 0.000 0.944 79 T HN 0.063 nan 8.240 nan 0.000 0.442 80 S N 5.774 121.556 115.700 0.136 0.000 2.573 80 S HA 0.102 4.574 4.470 0.002 0.000 0.297 80 S C -1.719 172.954 174.600 0.122 0.000 1.280 80 S CA -0.707 57.593 58.200 0.166 0.000 1.061 80 S CB -0.148 63.144 63.200 0.154 0.000 0.812 80 S HN 0.558 nan 8.310 nan 0.000 0.500 81 P HA 0.143 nan 4.420 nan 0.000 0.274 81 P C 0.022 177.306 177.300 -0.027 0.000 1.237 81 P CA -0.450 62.676 63.100 0.043 0.000 0.793 81 P CB 0.291 32.007 31.700 0.026 0.000 0.977 82 T N -1.957 112.578 114.554 -0.031 0.000 2.874 82 T HA 0.299 4.651 4.350 0.002 0.000 0.281 82 T C -1.897 172.744 174.700 -0.098 0.000 0.994 82 T CA -1.788 60.284 62.100 -0.047 0.000 1.015 82 T CB 0.284 69.142 68.868 -0.015 0.000 1.028 82 T HN 0.162 nan 8.240 nan 0.000 0.523 83 P HA -0.076 nan 4.420 nan 0.000 0.218 83 P C 1.418 178.684 177.300 -0.056 0.000 1.149 83 P CA 0.950 63.985 63.100 -0.108 0.000 0.817 83 P CB -0.025 31.628 31.700 -0.079 0.000 0.785 84 D N 0.861 121.243 120.400 -0.030 0.000 2.117 84 D HA -0.207 4.435 4.640 0.002 0.000 0.197 84 D C 1.402 177.727 176.300 0.042 0.000 0.987 84 D CA 1.352 55.368 54.000 0.027 0.000 0.829 84 D CB -0.634 40.176 40.800 0.017 0.000 0.961 84 D HN 0.200 nan 8.370 nan 0.000 0.460 85 K N 0.323 120.720 120.400 -0.005 0.000 2.057 85 K HA -0.060 4.261 4.320 0.002 0.000 0.207 85 K C 2.569 179.054 176.600 -0.192 0.000 1.049 85 K CA 1.013 57.286 56.287 -0.023 0.000 0.931 85 K CB -0.094 32.426 32.500 0.034 0.000 0.714 85 K HN 0.243 nan 8.250 nan 0.000 0.440 86 I N 0.388 120.831 120.570 -0.212 0.000 2.286 86 I HA -0.224 3.947 4.170 0.002 0.000 0.245 86 I C 2.272 178.247 176.117 -0.237 0.000 1.104 86 I CA 0.863 61.982 61.300 -0.301 0.000 1.397 86 I CB -0.241 37.455 38.000 -0.507 0.000 1.072 86 I HN 0.017 nan 8.210 nan 0.000 0.417 87 F N 2.241 122.037 119.950 -0.258 0.000 2.046 87 F HA -0.249 4.279 4.527 0.002 0.000 0.297 87 F C 2.561 178.211 175.800 -0.249 0.000 1.123 87 F CA 1.817 59.692 58.000 -0.207 0.000 1.199 87 F CB -0.263 38.648 39.000 -0.149 0.000 0.972 87 F HN 0.011 nan 8.300 nan 0.000 0.474 88 E N -0.293 119.726 120.200 -0.301 0.000 2.077 88 E HA -0.270 4.082 4.350 0.002 0.000 0.193 88 E C 2.531 178.644 176.600 -0.811 0.000 0.989 88 E CA 1.423 57.543 56.400 -0.465 0.000 0.800 88 E CB -1.501 28.068 29.700 -0.217 0.000 0.746 88 E HN 0.565 nan 8.360 nan 0.000 0.452 89 C N 1.135 119.764 119.300 -1.117 0.000 2.429 89 C HA -0.020 4.442 4.460 0.002 0.000 0.277 89 C C 2.981 177.647 174.990 -0.539 0.000 1.262 89 C CA 1.191 59.534 59.018 -1.125 0.000 1.733 89 C CB -1.002 26.223 27.740 -0.859 0.000 2.010 89 C HN 0.498 nan 8.230 nan 0.000 0.483 90 A N 0.051 122.606 122.820 -0.442 0.000 1.930 90 A HA -0.099 4.222 4.320 0.002 0.000 0.217 90 A C 2.233 179.613 177.584 -0.340 0.000 1.175 90 A CA 1.853 53.703 52.037 -0.311 0.000 0.627 90 A CB -0.546 18.302 19.000 -0.253 0.000 0.815 90 A HN 0.571 nan 8.150 nan 0.000 0.443 91 M N -0.935 118.366 119.600 -0.499 0.000 2.080 91 M HA -0.187 4.294 4.480 0.002 0.000 0.260 91 M C 2.294 178.434 176.300 -0.267 0.000 1.068 91 M CA 2.038 57.078 55.300 -0.432 0.000 1.109 91 M CB -1.259 30.997 32.600 -0.573 0.000 1.342 91 M HN 0.580 nan 8.290 nan 0.000 0.405 92 Q N 0.751 120.388 119.800 -0.271 0.000 2.170 92 Q HA -0.098 4.243 4.340 0.002 0.000 0.203 92 Q C 1.655 177.593 176.000 -0.103 0.000 0.976 92 Q CA 1.687 57.397 55.803 -0.155 0.000 0.858 92 Q CB -0.262 28.384 28.738 -0.152 0.000 0.907 92 Q HN 0.513 nan 8.270 nan 0.000 0.433 93 V N -2.456 117.382 119.914 -0.126 0.000 3.660 93 V HA 0.186 4.307 4.120 0.002 0.000 0.276 93 V C 0.396 176.450 176.094 -0.066 0.000 1.317 93 V CA 0.181 62.439 62.300 -0.071 0.000 1.097 93 V CB -0.323 31.465 31.823 -0.057 0.000 0.863 93 V HN 0.130 nan 8.190 nan 0.000 0.438 94 D N 2.488 122.833 120.400 -0.092 0.000 2.520 94 D HA 0.230 4.871 4.640 0.002 0.000 0.243 94 D C 1.172 177.439 176.300 -0.055 0.000 1.160 94 D CA 1.201 55.152 54.000 -0.082 0.000 0.877 94 D CB 1.123 41.859 40.800 -0.107 0.000 1.150 94 D HN 0.348 nan 8.370 nan 0.000 0.494 95 G N 2.118 110.891 108.800 -0.044 0.000 3.502 95 G HA2 0.415 4.377 3.960 0.002 0.000 0.267 95 G HA3 0.415 4.377 3.960 0.002 0.000 0.267 95 G C 1.062 175.944 174.900 -0.030 0.000 1.090 95 G CA 0.169 45.251 45.100 -0.031 0.000 0.795 95 G HN 0.967 nan 8.290 nan 0.000 0.535 96 G N 0.473 109.250 108.800 -0.038 0.000 2.199 96 G HA2 -0.241 3.721 3.960 0.002 0.000 0.254 96 G HA3 -0.241 3.721 3.960 0.002 0.000 0.254 96 G C 0.810 175.686 174.900 -0.039 0.000 0.982 96 G CA 0.470 45.548 45.100 -0.035 0.000 0.632 96 G HN 0.428 nan 8.290 nan 0.000 0.529 97 E N 0.608 120.783 120.200 -0.042 0.000 2.538 97 E HA 0.452 4.803 4.350 0.002 0.000 0.207 97 E C 1.166 177.726 176.600 -0.067 0.000 1.002 97 E CA 0.718 57.092 56.400 -0.044 0.000 0.952 97 E CB 0.744 30.427 29.700 -0.027 0.000 1.031 97 E HN 1.778 nan 8.360 nan 0.000 0.476 98 G N 0.234 108.986 108.800 -0.080 0.000 2.570 98 G HA2 -0.136 3.826 3.960 0.002 0.000 0.686 98 G HA3 -0.136 3.826 3.960 0.002 0.000 0.686 98 G C -0.965 173.894 174.900 -0.067 0.000 1.257 98 G CA -0.667 44.371 45.100 -0.102 0.000 0.846 98 G HN 0.011 nan 8.290 nan 0.000 0.627 99 V N 0.822 120.702 119.914 -0.058 0.000 2.531 99 V HA 0.669 4.791 4.120 0.002 0.000 0.301 99 V C -0.208 175.889 176.094 0.005 0.000 1.034 99 V CA -0.812 61.469 62.300 -0.030 0.000 0.865 99 V CB 1.614 33.410 31.823 -0.045 0.000 0.995 99 V HN 1.008 nan 8.190 nan 0.000 0.424 100 L N 6.211 127.446 121.223 0.020 0.000 2.265 100 L HA 0.554 4.896 4.340 0.002 0.000 0.289 100 L C -0.483 176.424 176.870 0.061 0.000 1.033 100 L CA 0.090 54.959 54.840 0.049 0.000 0.814 100 L CB 1.002 43.083 42.059 0.037 0.000 1.203 100 L HN 0.520 nan 8.230 nan 0.000 0.423 101 L N 6.596 127.877 121.223 0.098 0.000 2.265 101 L HA 0.415 4.756 4.340 0.002 0.000 0.288 101 L C -0.210 176.669 176.870 0.015 0.000 1.058 101 L CA -0.288 54.618 54.840 0.111 0.000 0.809 101 L CB 0.821 43.025 42.059 0.241 0.000 1.179 101 L HN 0.503 nan 8.230 nan 0.000 0.429 102 I N 5.264 125.791 120.570 -0.072 0.000 2.325 102 I HA 0.334 4.505 4.170 0.002 0.000 0.291 102 I C -0.173 175.721 176.117 -0.372 0.000 1.019 102 I CA -0.217 61.001 61.300 -0.138 0.000 1.302 102 I CB 1.073 39.030 38.000 -0.072 0.000 1.401 102 I HN 0.479 nan 8.210 nan 0.000 0.485 103 I N 6.766 127.139 120.570 -0.328 0.000 2.418 103 I HA 0.319 4.490 4.170 0.002 0.000 0.287 103 I C -0.129 175.872 176.117 -0.194 0.000 1.008 103 I CA -0.864 60.150 61.300 -0.477 0.000 1.104 103 I CB 1.441 39.212 38.000 -0.381 0.000 1.264 103 I HN 0.439 nan 8.210 nan 0.000 0.438 104 K N 3.573 123.913 120.400 -0.100 0.000 2.270 104 K HA 0.130 4.451 4.320 0.002 0.000 0.276 104 K C 0.068 176.674 176.600 0.009 0.000 1.023 104 K CA -0.541 55.770 56.287 0.040 0.000 0.955 104 K CB 0.577 33.240 32.500 0.272 0.000 0.975 104 K HN 0.366 nan 8.250 nan 0.000 0.471 105 N N 3.185 121.774 118.700 -0.185 0.000 2.498 105 N HA 0.020 4.761 4.740 0.002 0.000 0.277 105 N C -1.688 173.497 175.510 -0.541 0.000 1.208 105 N CA 0.371 53.264 53.050 -0.262 0.000 1.029 105 N CB -0.278 38.061 38.487 -0.247 0.000 1.403 105 N HN 0.326 nan 8.380 nan 0.000 0.500 106 Y N -0.317 119.979 120.300 -0.006 0.000 2.536 106 Y HA 0.266 4.817 4.550 0.003 0.000 0.347 106 Y C 1.829 177.722 175.900 -0.013 0.000 1.000 106 Y CA -0.965 57.126 58.100 -0.014 0.000 1.051 106 Y CB 1.347 39.794 38.460 -0.022 0.000 1.259 106 Y HN 0.147 nan 8.280 nan 0.000 0.468 107 T N 0.807 115.432 114.554 0.119 0.000 2.665 107 T HA -0.213 4.138 4.350 0.002 0.000 0.268 107 T C 2.004 176.749 174.700 0.075 0.000 1.035 107 T CA 2.134 64.269 62.100 0.058 0.000 1.151 107 T CB -0.561 68.329 68.868 0.037 0.000 0.862 107 T HN 1.029 nan 8.240 nan 0.000 0.438 108 G N 1.250 110.109 108.800 0.098 0.000 2.402 108 G HA2 -0.186 3.775 3.960 0.002 0.000 0.216 108 G HA3 -0.186 3.775 3.960 0.002 0.000 0.216 108 G C 1.215 176.205 174.900 0.151 0.000 1.162 108 G CA 1.046 46.202 45.100 0.093 0.000 0.777 108 G HN 0.428 nan 8.290 nan 0.000 0.539 109 D N 0.594 121.126 120.400 0.218 0.000 2.097 109 D HA -0.072 4.569 4.640 0.002 0.000 0.197 109 D C 2.549 179.020 176.300 0.285 0.000 0.984 109 D CA 0.336 54.527 54.000 0.320 0.000 0.826 109 D CB -0.069 40.910 40.800 0.299 0.000 0.973 109 D HN 0.160 nan 8.370 nan 0.000 0.460 110 I N 0.632 121.288 120.570 0.143 0.000 2.118 110 I HA -0.248 3.923 4.170 0.002 0.000 0.241 110 I C 2.419 178.566 176.117 0.050 0.000 1.070 110 I CA 1.238 62.573 61.300 0.058 0.000 1.327 110 I CB -0.996 36.991 38.000 -0.022 0.000 1.034 110 I HN 0.116 nan 8.210 nan 0.000 0.405 111 L N 0.216 121.461 121.223 0.037 0.000 2.027 111 L HA -0.207 4.134 4.340 0.002 0.000 0.206 111 L C 2.410 179.300 176.870 0.033 0.000 1.074 111 L CA 1.259 56.100 54.840 0.001 0.000 0.745 111 L CB -0.703 41.355 42.059 -0.002 0.000 0.898 111 L HN 0.333 nan 8.230 nan 0.000 0.433 112 N N -0.078 118.663 118.700 0.069 0.000 2.084 112 N HA -0.172 4.570 4.740 0.002 0.000 0.190 112 N C 1.923 177.437 175.510 0.007 0.000 1.030 112 N CA 1.530 54.595 53.050 0.025 0.000 0.849 112 N CB -0.303 38.190 38.487 0.010 0.000 1.012 112 N HN 0.187 nan 8.380 nan 0.000 0.423 113 F N 2.115 122.081 119.950 0.027 0.000 2.171 113 F HA -0.080 4.448 4.527 0.001 0.000 0.300 113 F C 2.482 178.325 175.800 0.071 0.000 1.090 113 F CA 1.002 59.029 58.000 0.044 0.000 1.293 113 F CB -0.174 38.857 39.000 0.052 0.000 1.013 113 F HN 0.069 nan 8.300 nan 0.000 0.486 114 E N -0.524 119.795 120.200 0.198 0.000 2.031 114 E HA -0.190 4.162 4.350 0.002 0.000 0.193 114 E C 2.163 178.877 176.600 0.190 0.000 0.994 114 E CA 1.902 58.406 56.400 0.174 0.000 0.800 114 E CB -0.383 29.185 29.700 -0.220 0.000 0.752 114 E HN 0.290 nan 8.360 nan 0.000 0.447 115 T N 1.004 115.602 114.554 0.074 0.000 2.665 115 T HA -0.224 4.127 4.350 0.002 0.000 0.268 115 T C 1.965 176.663 174.700 -0.003 0.000 1.035 115 T CA 1.399 63.518 62.100 0.032 0.000 1.151 115 T CB -0.298 68.565 68.868 -0.008 0.000 0.862 115 T HN 0.271 nan 8.240 nan 0.000 0.438 116 A N 1.286 124.098 122.820 -0.012 0.000 1.902 116 A HA -0.144 4.177 4.320 0.002 0.000 0.217 116 A C 2.572 180.157 177.584 0.001 0.000 1.181 116 A CA 2.173 54.202 52.037 -0.014 0.000 0.623 116 A CB -1.325 17.617 19.000 -0.095 0.000 0.818 116 A HN 0.490 nan 8.150 nan 0.000 0.443 117 T N 0.202 114.753 114.554 -0.004 0.000 2.720 117 T HA -0.180 4.171 4.350 0.002 0.000 0.268 117 T C 1.732 176.156 174.700 -0.461 0.000 1.037 117 T CA 1.791 63.786 62.100 -0.174 0.000 1.144 117 T CB -0.307 68.487 68.868 -0.122 0.000 0.864 117 T HN 0.678 nan 8.240 nan 0.000 0.444 118 E N 0.701 120.649 120.200 -0.419 0.000 2.072 118 E HA -0.007 4.344 4.350 0.002 0.000 0.191 118 E C 2.308 178.821 176.600 -0.146 0.000 0.985 118 E CA 0.707 56.842 56.400 -0.442 0.000 0.801 118 E CB -0.304 29.266 29.700 -0.216 0.000 0.750 118 E HN 0.410 nan 8.360 nan 0.000 0.452 119 L N 0.802 121.966 121.223 -0.097 0.000 2.079 119 L HA -0.233 4.109 4.340 0.002 0.000 0.210 119 L C 2.463 179.394 176.870 0.101 0.000 1.081 119 L CA 0.982 55.759 54.840 -0.104 0.000 0.752 119 L CB -0.382 41.503 42.059 -0.289 0.000 0.896 119 L HN 0.176 nan 8.230 nan 0.000 0.433 120 L N -1.346 119.986 121.223 0.181 0.000 2.027 120 L HA -0.246 4.096 4.340 0.002 0.000 0.206 120 L C 2.655 179.590 176.870 0.107 0.000 1.074 120 L CA 1.244 56.206 54.840 0.204 0.000 0.745 120 L CB -0.717 41.378 42.059 0.060 0.000 0.898 120 L HN 0.264 nan 8.230 nan 0.000 0.433 121 H N 0.378 119.412 119.070 -0.060 0.000 2.353 121 H HA -0.228 4.329 4.556 0.002 0.000 0.298 121 H C 1.700 177.071 175.328 0.072 0.000 1.103 121 H CA 2.072 58.138 56.048 0.030 0.000 1.293 121 H CB -0.019 29.764 29.762 0.035 0.000 1.372 121 H HN 0.251 nan 8.280 nan 0.000 0.501 122 D N -1.003 119.439 120.400 0.070 0.000 2.363 122 D HA -0.032 4.610 4.640 0.002 0.000 0.220 122 D C 1.337 177.643 176.300 0.009 0.000 0.994 122 D CA 0.593 54.607 54.000 0.024 0.000 0.890 122 D CB 0.027 40.853 40.800 0.044 0.000 0.906 122 D HN 0.270 nan 8.370 nan 0.000 0.530 123 S N -1.178 114.554 115.700 0.054 0.000 2.556 123 S HA 0.288 4.759 4.470 0.002 0.000 0.216 123 S C 1.446 176.055 174.600 0.015 0.000 0.970 123 S CA 0.504 58.753 58.200 0.082 0.000 0.912 123 S CB 0.605 63.951 63.200 0.243 0.000 0.790 123 S HN 0.418 nan 8.310 nan 0.000 0.504 124 G N 0.723 109.496 108.800 -0.046 0.000 2.175 124 G HA2 -0.236 3.725 3.960 0.002 0.000 0.244 124 G HA3 -0.236 3.725 3.960 0.002 0.000 0.244 124 G C 0.117 174.984 174.900 -0.055 0.000 0.982 124 G CA 0.094 45.152 45.100 -0.069 0.000 0.641 124 G HN 0.422 nan 8.290 nan 0.000 0.527 125 V N 1.537 121.430 119.914 -0.036 0.000 2.508 125 V HA 0.328 4.449 4.120 0.002 0.000 0.281 125 V C 1.046 177.125 176.094 -0.025 0.000 1.041 125 V CA 0.006 62.281 62.300 -0.041 0.000 1.016 125 V CB 1.461 33.251 31.823 -0.054 0.000 0.984 125 V HN 0.432 nan 8.190 nan 0.000 0.478 126 K N 3.958 124.316 120.400 -0.069 0.000 2.368 126 K HA 0.513 4.834 4.320 0.002 0.000 0.282 126 K C -0.910 175.620 176.600 -0.118 0.000 1.035 126 K CA -0.095 56.107 56.287 -0.142 0.000 0.973 126 K CB 1.063 33.390 32.500 -0.290 0.000 0.957 126 K HN 0.531 nan 8.250 nan 0.000 0.474 127 V N 2.841 122.733 119.914 -0.036 0.000 3.000 127 V HA 0.506 4.627 4.120 0.002 0.000 0.300 127 V C -1.223 175.017 176.094 0.243 0.000 1.251 127 V CA -0.243 62.089 62.300 0.053 0.000 0.972 127 V CB 2.161 34.002 31.823 0.029 0.000 1.065 127 V HN 1.038 nan 8.190 nan 0.000 0.431 128 T N 2.801 117.492 114.554 0.229 0.000 2.618 128 T HA 0.833 5.184 4.350 0.002 0.000 0.293 128 T C -0.780 174.087 174.700 0.278 0.000 1.093 128 T CA 0.381 62.702 62.100 0.368 0.000 1.061 128 T CB 1.916 71.060 68.868 0.461 0.000 1.498 128 T HN 1.506 nan 8.240 nan 0.000 0.494 129 T N -0.823 113.923 114.554 0.320 0.000 2.900 129 T HA 0.749 5.101 4.350 0.002 0.000 0.303 129 T C -1.479 173.339 174.700 0.197 0.000 1.142 129 T CA -0.641 61.624 62.100 0.276 0.000 1.007 129 T CB 1.384 70.503 68.868 0.419 0.000 1.156 129 T HN 0.488 nan 8.240 nan 0.000 0.490 130 V N 1.883 121.863 119.914 0.110 0.000 2.531 130 V HA 0.584 4.705 4.120 0.002 0.000 0.301 130 V C -0.388 175.722 176.094 0.028 0.000 1.034 130 V CA -0.824 61.511 62.300 0.059 0.000 0.865 130 V CB 1.926 33.759 31.823 0.017 0.000 0.995 130 V HN 0.936 nan 8.190 nan 0.000 0.424 131 V N 5.694 125.628 119.914 0.033 0.000 2.427 131 V HA 0.477 4.599 4.120 0.002 0.000 0.286 131 V C -0.174 175.901 176.094 -0.032 0.000 1.034 131 V CA -0.519 61.777 62.300 -0.006 0.000 0.893 131 V CB 1.728 33.556 31.823 0.010 0.000 0.982 131 V HN 0.581 nan 8.190 nan 0.000 0.452 132 I N 5.243 125.779 120.570 -0.056 0.000 2.321 132 I HA 0.416 4.587 4.170 0.002 0.000 0.291 132 I C -0.213 175.842 176.117 -0.103 0.000 0.998 132 I CA -0.359 60.901 61.300 -0.066 0.000 1.227 132 I CB 1.423 39.394 38.000 -0.048 0.000 1.368 132 I HN 0.772 nan 8.210 nan 0.000 0.466 133 D N 4.557 124.891 120.400 -0.110 0.000 2.879 133 D HA 0.040 4.681 4.640 0.002 0.000 0.351 133 D C 0.377 176.564 176.300 -0.189 0.000 1.239 133 D CA -0.392 53.517 54.000 -0.152 0.000 0.771 133 D CB 0.146 40.889 40.800 -0.094 0.000 1.176 133 D HN 0.482 nan 8.370 nan 0.000 0.496 134 D N -1.034 119.260 120.400 -0.178 0.000 2.347 134 D HA -0.115 4.526 4.640 0.002 0.000 0.215 134 D C 0.063 176.244 176.300 -0.197 0.000 0.976 134 D CA -0.093 53.790 54.000 -0.194 0.000 0.884 134 D CB 0.017 40.727 40.800 -0.150 0.000 0.915 134 D HN 0.219 nan 8.370 nan 0.000 0.526 135 D N 1.351 121.630 120.400 -0.202 0.000 2.346 135 D HA -0.015 4.626 4.640 0.002 0.000 0.260 135 D C 1.561 177.723 176.300 -0.230 0.000 1.252 135 D CA -0.272 53.615 54.000 -0.188 0.000 0.895 135 D CB 1.342 42.041 40.800 -0.168 0.000 1.097 135 D HN -0.033 nan 8.370 nan 0.000 0.489 136 V N 2.486 122.287 119.914 -0.188 0.000 3.461 136 V HA 0.097 4.218 4.120 0.002 0.000 0.267 136 V C 1.927 177.929 176.094 -0.154 0.000 1.186 136 V CA 1.004 63.191 62.300 -0.189 0.000 1.154 136 V CB -0.605 31.159 31.823 -0.099 0.000 0.802 136 V HN 0.493 nan 8.190 nan 0.000 0.474 137 A N 0.900 123.628 122.820 -0.154 0.000 1.865 137 A HA -0.055 4.266 4.320 0.002 0.000 0.217 137 A C 1.428 178.970 177.584 -0.070 0.000 1.191 137 A CA 1.930 53.898 52.037 -0.115 0.000 0.623 137 A CB -0.967 17.930 19.000 -0.170 0.000 0.826 137 A HN 0.610 nan 8.150 nan 0.000 0.444 138 V N 1.646 121.502 119.914 -0.097 0.000 2.377 138 V HA 0.011 4.133 4.120 0.002 0.000 0.254 138 V C 1.451 177.505 176.094 -0.066 0.000 1.060 138 V CA 0.882 63.143 62.300 -0.064 0.000 1.068 138 V CB 0.070 31.851 31.823 -0.070 0.000 1.113 138 V HN 0.669 nan 8.190 nan 0.000 0.484 139 K N 3.157 123.550 120.400 -0.012 0.000 2.147 139 K HA -0.111 4.211 4.320 0.002 0.000 0.205 139 K C 0.674 177.319 176.600 0.076 0.000 1.049 139 K CA 1.424 57.717 56.287 0.009 0.000 0.936 139 K CB 0.251 32.773 32.500 0.036 0.000 0.722 139 K HN 0.681 nan 8.250 nan 0.000 0.446 140 D N -0.913 119.548 120.400 0.102 0.000 2.788 140 D HA 0.068 4.710 4.640 0.002 0.000 0.247 140 D C -0.233 176.159 176.300 0.153 0.000 1.236 140 D CA -0.276 53.814 54.000 0.149 0.000 0.898 140 D CB 2.012 42.861 40.800 0.080 0.000 1.401 140 D HN 0.132 nan 8.370 nan 0.000 0.549 141 S N 3.369 119.194 115.700 0.208 0.000 2.603 141 S HA -0.015 4.456 4.470 0.002 0.000 0.220 141 S C 1.984 176.571 174.600 -0.021 0.000 0.967 141 S CA -0.232 58.035 58.200 0.111 0.000 0.920 141 S CB -0.074 63.169 63.200 0.071 0.000 0.773 141 S HN 0.582 nan 8.310 nan 0.000 0.529 142 L N -0.104 121.062 121.223 -0.095 0.000 1.989 142 L HA -0.006 4.335 4.340 0.002 0.000 0.211 142 L C 0.666 177.337 176.870 -0.333 0.000 1.071 142 L CA 1.664 56.323 54.840 -0.302 0.000 0.749 142 L CB -0.190 41.574 42.059 -0.492 0.000 0.890 142 L HN 0.480 nan 8.230 nan 0.000 0.431 143 Y N -0.495 119.819 120.300 0.023 0.000 2.669 143 Y HA 0.176 4.727 4.550 0.002 0.000 0.302 143 Y C 0.308 176.218 175.900 0.016 0.000 1.000 143 Y CA -0.787 57.323 58.100 0.016 0.000 1.222 143 Y CB 0.551 39.020 38.460 0.014 0.000 1.209 143 Y HN 0.106 nan 8.280 nan 0.000 0.571 144 T N -4.323 110.304 114.554 0.122 0.000 2.812 144 T HA 0.626 4.977 4.350 0.002 0.000 0.294 144 T C 0.790 175.518 174.700 0.048 0.000 1.159 144 T CA -0.380 61.767 62.100 0.078 0.000 1.008 144 T CB 1.524 70.429 68.868 0.062 0.000 1.289 144 T HN 0.003 nan 8.240 nan 0.000 0.514 145 A N -0.090 122.746 122.820 0.027 0.000 2.209 145 A HA 0.619 4.941 4.320 0.002 0.000 0.212 145 A C 1.453 179.032 177.584 -0.008 0.000 1.158 145 A CA 0.849 52.889 52.037 0.007 0.000 0.742 145 A CB -1.414 17.587 19.000 0.001 0.000 0.790 145 A HN 2.288 nan 8.150 nan 0.000 0.472 146 G N -1.306 107.500 108.800 0.009 0.000 2.570 146 G HA2 -0.019 3.942 3.960 0.002 0.000 0.686 146 G HA3 -0.019 3.942 3.960 0.002 0.000 0.686 146 G C -0.588 174.286 174.900 -0.042 0.000 1.257 146 G CA -0.745 44.375 45.100 0.034 0.000 0.846 146 G HN 0.517 nan 8.290 nan 0.000 0.627 147 R N 0.295 120.753 120.500 -0.070 0.000 2.590 147 R HA 0.287 4.628 4.340 0.002 0.000 0.274 147 R C 1.046 177.183 176.300 -0.272 0.000 1.061 147 R CA -0.054 55.904 56.100 -0.237 0.000 1.081 147 R CB 0.487 30.503 30.300 -0.472 0.000 0.984 147 R HN 0.539 nan 8.270 nan 0.000 0.448 148 R N 0.450 120.765 120.500 -0.309 0.000 2.539 148 R HA 0.114 4.456 4.340 0.002 0.000 0.275 148 R C 0.463 176.533 176.300 -0.384 0.000 1.077 148 R CA -0.128 55.674 56.100 -0.498 0.000 1.097 148 R CB 0.695 30.817 30.300 -0.298 0.000 1.018 148 R HN 0.676 nan 8.270 nan 0.000 0.483 149 G N 1.450 109.970 108.800 -0.466 0.000 2.338 149 G HA2 0.395 4.357 3.960 0.002 0.000 0.295 149 G HA3 0.395 4.357 3.960 0.002 0.000 0.295 149 G C 0.238 175.150 174.900 0.021 0.000 1.132 149 G CA -0.469 44.539 45.100 -0.153 0.000 0.922 149 G HN 0.444 nan 8.290 nan 0.000 0.427 150 V N 0.732 120.630 119.914 -0.027 0.000 6.094 150 V HA 0.816 4.938 4.120 0.002 0.000 0.284 150 V C 2.018 178.091 176.094 -0.035 0.000 1.600 150 V CA 0.337 62.622 62.300 -0.025 0.000 0.675 150 V CB 0.459 32.255 31.823 -0.044 0.000 1.453 150 V HN 0.731 nan 8.190 nan 0.000 0.402 151 A N 0.077 122.879 122.820 -0.029 0.000 2.024 151 A HA -0.165 4.156 4.320 0.002 0.000 0.220 151 A C 1.839 179.413 177.584 -0.016 0.000 1.164 151 A CA 2.363 54.398 52.037 -0.003 0.000 0.643 151 A CB -1.451 17.570 19.000 0.036 0.000 0.806 151 A HN 0.921 nan 8.150 nan 0.000 0.451 152 N N -0.041 118.638 118.700 -0.035 0.000 2.430 152 N HA -0.108 4.634 4.740 0.002 0.000 0.186 152 N C 1.466 176.951 175.510 -0.041 0.000 1.032 152 N CA 1.701 54.724 53.050 -0.046 0.000 0.893 152 N CB -0.493 37.954 38.487 -0.067 0.000 0.957 152 N HN 0.457 nan 8.380 nan 0.000 0.442 153 T N -0.872 113.664 114.554 -0.030 0.000 2.778 153 T HA -0.116 4.235 4.350 0.002 0.000 0.269 153 T C 1.903 176.577 174.700 -0.043 0.000 1.050 153 T CA 1.288 63.383 62.100 -0.008 0.000 1.137 153 T CB -0.278 68.617 68.868 0.044 0.000 0.860 153 T HN 0.032 nan 8.240 nan 0.000 0.468 154 V N 1.513 121.369 119.914 -0.096 0.000 2.307 154 V HA -0.088 4.033 4.120 0.002 0.000 0.245 154 V C 2.501 178.525 176.094 -0.117 0.000 1.045 154 V CA 1.371 63.530 62.300 -0.235 0.000 1.024 154 V CB -0.732 30.928 31.823 -0.271 0.000 0.651 154 V HN 0.456 nan 8.190 nan 0.000 0.449 155 L N -0.502 120.714 121.223 -0.013 0.000 2.042 155 L HA -0.192 4.149 4.340 0.002 0.000 0.210 155 L C 2.420 179.348 176.870 0.097 0.000 1.076 155 L CA 1.763 56.664 54.840 0.100 0.000 0.749 155 L CB -0.665 41.375 42.059 -0.032 0.000 0.893 155 L HN 0.267 nan 8.230 nan 0.000 0.432 156 I N -0.156 120.426 120.570 0.020 0.000 2.315 156 I HA -0.241 3.931 4.170 0.002 0.000 0.248 156 I C 2.449 178.575 176.117 0.015 0.000 1.117 156 I CA 1.230 62.541 61.300 0.018 0.000 1.404 156 I CB -0.274 37.721 38.000 -0.007 0.000 1.071 156 I HN 0.281 nan 8.210 nan 0.000 0.419 157 E N 0.753 120.945 120.200 -0.013 0.000 2.153 157 E HA -0.282 4.069 4.350 0.002 0.000 0.194 157 E C 2.026 178.606 176.600 -0.033 0.000 0.988 157 E CA 1.159 57.546 56.400 -0.022 0.000 0.811 157 E CB -0.011 29.666 29.700 -0.039 0.000 0.746 157 E HN 0.284 nan 8.360 nan 0.000 0.466 158 K N 1.437 121.817 120.400 -0.033 0.000 2.001 158 K HA -0.119 4.203 4.320 0.002 0.000 0.208 158 K C 1.911 178.523 176.600 0.020 0.000 1.048 158 K CA 1.143 57.398 56.287 -0.052 0.000 0.932 158 K CB -0.373 32.085 32.500 -0.070 0.000 0.715 158 K HN 0.041 nan 8.250 nan 0.000 0.437 159 L N 0.310 121.609 121.223 0.126 0.000 1.994 159 L HA -0.164 4.178 4.340 0.002 0.000 0.208 159 L C 2.376 179.282 176.870 0.060 0.000 1.071 159 L CA 1.225 56.145 54.840 0.132 0.000 0.745 159 L CB -0.555 41.597 42.059 0.155 0.000 0.892 159 L HN 0.035 nan 8.230 nan 0.000 0.431 160 V N 0.196 120.133 119.914 0.038 0.000 2.490 160 V HA -0.183 3.938 4.120 0.002 0.000 0.250 160 V C 2.571 178.670 176.094 0.008 0.000 1.061 160 V CA 1.836 64.148 62.300 0.020 0.000 1.064 160 V CB -1.143 30.689 31.823 0.014 0.000 0.670 160 V HN 0.588 nan 8.190 nan 0.000 0.461 161 G N -0.392 108.405 108.800 -0.005 0.000 2.408 161 G HA2 -0.158 3.803 3.960 0.002 0.000 0.217 161 G HA3 -0.158 3.803 3.960 0.002 0.000 0.217 161 G C 1.750 176.631 174.900 -0.032 0.000 1.150 161 G CA 0.955 46.041 45.100 -0.023 0.000 0.776 161 G HN 0.590 nan 8.290 nan 0.000 0.542 162 A N 1.238 124.041 122.820 -0.029 0.000 1.873 162 A HA 0.300 4.622 4.320 0.002 0.000 0.215 162 A C 2.820 180.404 177.584 -0.000 0.000 1.186 162 A CA 2.184 54.207 52.037 -0.023 0.000 0.616 162 A CB -0.812 18.188 19.000 -0.001 0.000 0.823 162 A HN 0.722 nan 8.150 nan 0.000 0.442 163 A N -0.071 122.757 122.820 0.012 0.000 1.877 163 A HA 0.153 4.475 4.320 0.002 0.000 0.216 163 A C 2.518 180.107 177.584 0.008 0.000 1.186 163 A CA 2.143 54.189 52.037 0.014 0.000 0.620 163 A CB -1.087 17.924 19.000 0.019 0.000 0.822 163 A HN 1.095 nan 8.150 nan 0.000 0.443 164 A N -0.334 122.488 122.820 0.004 0.000 1.940 164 A HA -0.189 4.132 4.320 0.002 0.000 0.219 164 A C 1.979 179.562 177.584 -0.001 0.000 1.176 164 A CA 2.257 54.294 52.037 0.001 0.000 0.631 164 A CB -0.448 18.552 19.000 -0.001 0.000 0.814 164 A HN 0.553 nan 8.150 nan 0.000 0.446 165 E N 0.011 120.208 120.200 -0.005 0.000 2.152 165 E HA -0.136 4.215 4.350 0.002 0.000 0.192 165 E C 2.064 178.665 176.600 0.001 0.000 0.983 165 E CA 1.230 57.627 56.400 -0.005 0.000 0.818 165 E CB -0.269 29.420 29.700 -0.018 0.000 0.758 165 E HN 0.594 nan 8.360 nan 0.000 0.467 166 R N -0.953 119.550 120.500 0.004 0.000 2.148 166 R HA -0.049 4.293 4.340 0.002 0.000 0.227 166 R C 0.956 177.262 176.300 0.010 0.000 1.103 166 R CA 1.418 57.524 56.100 0.010 0.000 0.983 166 R CB -0.057 30.252 30.300 0.014 0.000 0.874 166 R HN 0.298 nan 8.270 nan 0.000 0.451 167 G N 0.220 109.025 108.800 0.008 0.000 2.205 167 G HA2 -0.176 3.785 3.960 0.002 0.000 0.180 167 G HA3 -0.176 3.785 3.960 0.002 0.000 0.180 167 G C -0.835 174.070 174.900 0.008 0.000 1.004 167 G CA -0.071 45.033 45.100 0.007 0.000 0.670 167 G HN 0.396 nan 8.290 nan 0.000 0.496 168 D N 1.699 122.104 120.400 0.010 0.000 2.449 168 D HA 0.437 5.078 4.640 0.002 0.000 0.236 168 D C 1.344 177.651 176.300 0.011 0.000 1.149 168 D CA 0.967 54.974 54.000 0.012 0.000 0.878 168 D CB 1.012 41.820 40.800 0.013 0.000 1.198 168 D HN 0.586 nan 8.370 nan 0.000 0.446 169 S N 1.214 116.923 115.700 0.016 0.000 2.600 169 S HA 0.059 4.530 4.470 0.002 0.000 0.265 169 S C 1.205 175.819 174.600 0.022 0.000 1.325 169 S CA -0.872 57.339 58.200 0.018 0.000 1.002 169 S CB 0.803 64.021 63.200 0.030 0.000 0.921 169 S HN 0.400 nan 8.310 nan 0.000 0.554 170 L N 1.059 122.292 121.223 0.017 0.000 2.010 170 L HA -0.181 4.161 4.340 0.002 0.000 0.219 170 L C 1.836 178.744 176.870 0.064 0.000 1.077 170 L CA 2.273 57.127 54.840 0.023 0.000 0.773 170 L CB -1.270 40.774 42.059 -0.026 0.000 0.892 170 L HN 0.807 nan 8.230 nan 0.000 0.436 171 D N -0.620 119.838 120.400 0.097 0.000 2.117 171 D HA -0.131 4.510 4.640 0.002 0.000 0.197 171 D C 2.173 178.492 176.300 0.031 0.000 0.987 171 D CA 1.584 55.638 54.000 0.091 0.000 0.829 171 D CB -0.287 40.575 40.800 0.103 0.000 0.961 171 D HN 0.513 nan 8.370 nan 0.000 0.460 172 A N 0.068 122.904 122.820 0.027 0.000 1.930 172 A HA -0.157 4.165 4.320 0.002 0.000 0.217 172 A C 2.495 180.084 177.584 0.007 0.000 1.175 172 A CA 1.139 53.182 52.037 0.011 0.000 0.627 172 A CB -0.870 18.139 19.000 0.014 0.000 0.815 172 A HN 0.343 nan 8.150 nan 0.000 0.443 173 C N -0.966 118.342 119.300 0.013 0.000 2.413 173 C HA -0.000 4.461 4.460 0.002 0.000 0.277 173 C C 3.330 178.323 174.990 0.004 0.000 1.228 173 C CA 0.946 59.970 59.018 0.011 0.000 1.731 173 C CB -1.376 26.373 27.740 0.015 0.000 2.042 173 C HN 0.711 nan 8.230 nan 0.000 0.468 174 A N 0.612 123.436 122.820 0.006 0.000 1.883 174 A HA -0.125 4.196 4.320 0.002 0.000 0.217 174 A C 2.199 179.748 177.584 -0.058 0.000 1.186 174 A CA 2.789 54.817 52.037 -0.014 0.000 0.624 174 A CB -1.082 17.914 19.000 -0.007 0.000 0.822 174 A HN 0.661 nan 8.150 nan 0.000 0.444 175 E N -0.493 119.669 120.200 -0.065 0.000 2.106 175 E HA -0.053 4.298 4.350 0.002 0.000 0.192 175 E C 1.966 178.535 176.600 -0.051 0.000 0.984 175 E CA 1.437 57.787 56.400 -0.084 0.000 0.806 175 E CB -0.892 28.765 29.700 -0.071 0.000 0.750 175 E HN 0.634 nan 8.360 nan 0.000 0.458 176 L N 0.919 122.126 121.223 -0.027 0.000 1.989 176 L HA 0.055 4.396 4.340 0.002 0.000 0.211 176 L C 2.775 179.636 176.870 -0.015 0.000 1.071 176 L CA 2.717 57.550 54.840 -0.013 0.000 0.749 176 L CB -0.923 41.138 42.059 0.002 0.000 0.890 176 L HN 0.313 nan 8.230 nan 0.000 0.431 177 G N -0.797 107.994 108.800 -0.015 0.000 2.469 177 G HA2 -0.290 3.671 3.960 0.002 0.000 0.219 177 G HA3 -0.290 3.671 3.960 0.002 0.000 0.219 177 G C 1.736 176.619 174.900 -0.028 0.000 1.150 177 G CA 0.991 46.082 45.100 -0.016 0.000 0.763 177 G HN 0.444 nan 8.290 nan 0.000 0.561 178 R N 0.068 120.542 120.500 -0.044 0.000 2.092 178 R HA 0.053 4.394 4.340 0.002 0.000 0.231 178 R C 2.529 178.803 176.300 -0.045 0.000 1.119 178 R CA 1.118 57.187 56.100 -0.052 0.000 0.970 178 R CB -0.266 29.979 30.300 -0.092 0.000 0.864 178 R HN 0.293 nan 8.270 nan 0.000 0.440 179 K N 1.355 121.730 120.400 -0.041 0.000 2.026 179 K HA -0.139 4.183 4.320 0.002 0.000 0.208 179 K C 2.049 178.632 176.600 -0.028 0.000 1.048 179 K CA 1.303 57.572 56.287 -0.030 0.000 0.929 179 K CB -0.067 32.419 32.500 -0.023 0.000 0.713 179 K HN 0.131 nan 8.250 nan 0.000 0.439 180 L N 0.879 122.086 121.223 -0.027 0.000 2.046 180 L HA -0.193 4.149 4.340 0.002 0.000 0.208 180 L C 2.369 179.205 176.870 -0.057 0.000 1.077 180 L CA 1.389 56.210 54.840 -0.032 0.000 0.747 180 L CB -0.680 41.368 42.059 -0.020 0.000 0.896 180 L HN 0.316 nan 8.230 nan 0.000 0.432 181 N N 0.464 119.131 118.700 -0.055 0.000 2.205 181 N HA -0.224 4.517 4.740 0.002 0.000 0.186 181 N C 1.543 176.995 175.510 -0.098 0.000 1.015 181 N CA 1.266 54.272 53.050 -0.074 0.000 0.862 181 N CB -0.109 38.347 38.487 -0.052 0.000 0.986 181 N HN 0.199 nan 8.380 nan 0.000 0.429 182 N N -0.049 118.609 118.700 -0.069 0.000 2.515 182 N HA -0.058 4.683 4.740 0.002 0.000 0.185 182 N C 0.171 175.630 175.510 -0.084 0.000 1.109 182 N CA 0.619 53.632 53.050 -0.061 0.000 0.903 182 N CB 0.148 38.622 38.487 -0.021 0.000 0.969 182 N HN 0.721 nan 8.380 nan 0.000 0.450 183 Q N -1.700 118.034 119.800 -0.110 0.000 2.064 183 Q HA 0.300 4.641 4.340 0.002 0.000 0.213 183 Q C 0.273 176.209 176.000 -0.106 0.000 0.779 183 Q CA -0.412 55.374 55.803 -0.028 0.000 1.032 183 Q CB 0.421 29.189 28.738 0.051 0.000 1.203 183 Q HN -0.084 nan 8.270 nan 0.000 0.457 184 G N 0.950 109.569 108.800 -0.302 0.000 2.348 184 G HA2 0.527 4.488 3.960 0.002 0.000 0.312 184 G HA3 0.527 4.488 3.960 0.002 0.000 0.312 184 G C -1.045 173.552 174.900 -0.505 0.000 1.126 184 G CA -0.217 44.745 45.100 -0.230 0.000 0.865 184 G HN 0.286 nan 8.290 nan 0.000 0.474 185 H N 0.965 119.991 119.070 -0.074 0.000 2.840 185 H HA 0.463 5.020 4.556 0.001 0.000 0.340 185 H C -0.809 174.466 175.328 -0.088 0.000 1.004 185 H CA -0.566 55.427 56.048 -0.092 0.000 1.288 185 H CB 2.107 31.807 29.762 -0.103 0.000 1.607 185 H HN 0.430 nan 8.280 nan 0.000 0.522 186 S N 2.540 118.228 115.700 -0.019 0.000 2.599 186 S HA 0.679 5.151 4.470 0.002 0.000 0.294 186 S C -0.447 174.100 174.600 -0.089 0.000 1.094 186 S CA -0.726 57.447 58.200 -0.046 0.000 0.931 186 S CB 2.358 65.521 63.200 -0.062 0.000 1.093 186 S HN 0.599 nan 8.310 nan 0.000 0.488 187 I N 0.496 121.000 120.570 -0.110 0.000 2.787 187 I HA 0.683 4.855 4.170 0.002 0.000 0.294 187 I C -0.644 175.317 176.117 -0.260 0.000 1.365 187 I CA 0.013 61.192 61.300 -0.201 0.000 1.029 187 I CB 1.739 39.613 38.000 -0.209 0.000 1.313 187 I HN 0.793 nan 8.210 nan 0.000 0.431 188 G N 6.025 114.618 108.800 -0.346 0.000 2.533 188 G HA2 0.765 4.726 3.960 0.002 0.000 0.304 188 G HA3 0.765 4.726 3.960 0.002 0.000 0.304 188 G C -1.579 173.039 174.900 -0.469 0.000 1.263 188 G CA -0.650 44.225 45.100 -0.376 0.000 0.964 188 G HN 0.822 nan 8.290 nan 0.000 0.479 189 I N -1.815 118.473 120.570 -0.471 0.000 2.865 189 I HA 0.929 5.100 4.170 0.002 0.000 0.302 189 I C -0.239 175.779 176.117 -0.166 0.000 1.140 189 I CA -1.538 59.572 61.300 -0.318 0.000 1.021 189 I CB 2.289 40.139 38.000 -0.250 0.000 1.233 189 I HN 0.777 nan 8.210 nan 0.000 0.427 190 A N 4.658 127.455 122.820 -0.039 0.000 2.365 190 A HA 0.791 5.112 4.320 0.002 0.000 0.318 190 A C 0.049 177.674 177.584 0.068 0.000 1.091 190 A CA -0.652 51.428 52.037 0.071 0.000 0.763 190 A CB 1.289 20.448 19.000 0.265 0.000 1.248 190 A HN 0.936 nan 8.150 nan 0.000 0.442 191 L N 1.450 122.691 121.223 0.030 0.000 2.513 191 L HA 0.332 4.673 4.340 0.002 0.000 0.222 191 L C 1.103 177.999 176.870 0.045 0.000 1.096 191 L CA 0.726 55.536 54.840 -0.050 0.000 0.857 191 L CB 0.349 42.295 42.059 -0.189 0.000 1.026 191 L HN 0.810 nan 8.230 nan 0.000 0.469 192 G N -0.327 108.523 108.800 0.084 0.000 2.746 192 G HA2 0.621 4.582 3.960 0.002 0.000 0.297 192 G HA3 0.621 4.582 3.960 0.002 0.000 0.297 192 G C -1.283 173.573 174.900 -0.073 0.000 1.426 192 G CA -0.147 44.973 45.100 0.032 0.000 0.989 192 G HN 0.004 nan 8.290 nan 0.000 0.520 193 A N -0.081 122.511 122.820 -0.380 0.000 2.332 193 A HA 0.629 4.950 4.320 0.002 0.000 0.258 193 A C 1.163 178.551 177.584 -0.326 0.000 1.087 193 A CA 0.099 51.667 52.037 -0.780 0.000 0.802 193 A CB -0.183 17.918 19.000 -1.499 0.000 1.042 193 A HN 1.929 nan 8.150 nan 0.000 0.489 194 C N -0.483 118.691 119.300 -0.211 0.000 2.500 194 C HA 0.788 5.250 4.460 0.002 0.000 0.367 194 C C 0.406 175.348 174.990 -0.080 0.000 1.283 194 C CA -0.538 58.440 59.018 -0.067 0.000 2.456 194 C CB 0.153 27.939 27.740 0.077 0.000 2.457 194 C HN 0.757 nan 8.230 nan 0.000 0.632 195 T N 1.711 116.229 114.554 -0.060 0.000 2.809 195 T HA 0.524 4.875 4.350 0.002 0.000 0.284 195 T C 0.121 174.772 174.700 -0.081 0.000 0.992 195 T CA -0.357 61.705 62.100 -0.063 0.000 0.957 195 T CB 1.133 69.963 68.868 -0.064 0.000 0.942 195 T HN 1.104 nan 8.240 nan 0.000 0.439 196 V N 2.788 122.650 119.914 -0.088 0.000 2.881 196 V HA 0.339 4.460 4.120 0.002 0.000 0.303 196 V C -1.796 174.224 176.094 -0.122 0.000 1.070 196 V CA -1.563 60.637 62.300 -0.167 0.000 1.074 196 V CB 0.545 32.257 31.823 -0.185 0.000 1.012 196 V HN 0.491 nan 8.190 nan 0.000 0.482 197 P HA -0.054 nan 4.420 nan 0.000 0.216 197 P C 1.067 178.326 177.300 -0.069 0.000 1.150 197 P CA 2.120 65.162 63.100 -0.096 0.000 0.837 197 P CB 0.029 31.668 31.700 -0.102 0.000 0.786 198 A N -1.554 121.226 122.820 -0.068 0.000 2.268 198 A HA 0.404 4.725 4.320 0.002 0.000 0.221 198 A C 1.640 179.204 177.584 -0.032 0.000 1.287 198 A CA 0.964 52.975 52.037 -0.044 0.000 0.902 198 A CB -1.030 17.947 19.000 -0.038 0.000 0.877 198 A HN 0.200 nan 8.150 nan 0.000 0.487 199 A N -2.186 120.612 122.820 -0.036 0.000 1.975 199 A HA 0.470 4.792 4.320 0.002 0.000 0.197 199 A C 1.945 179.517 177.584 -0.021 0.000 1.537 199 A CA 1.071 53.093 52.037 -0.024 0.000 0.972 199 A CB -0.591 18.395 19.000 -0.023 0.000 1.019 199 A HN 1.723 nan 8.150 nan 0.000 0.488 200 G N 0.181 108.965 108.800 -0.027 0.000 2.238 200 G HA2 -0.351 3.611 3.960 0.002 0.000 0.270 200 G HA3 -0.351 3.611 3.960 0.002 0.000 0.270 200 G C 0.257 175.145 174.900 -0.020 0.000 0.977 200 G CA 1.329 46.416 45.100 -0.022 0.000 0.639 200 G HN 1.157 nan 8.290 nan 0.000 0.544 201 K N -0.409 119.979 120.400 -0.020 0.000 2.469 201 K HA 0.704 5.025 4.320 0.002 0.000 0.254 201 K C -3.298 173.280 176.600 -0.036 0.000 0.939 201 K CA -2.389 53.886 56.287 -0.021 0.000 0.812 201 K CB 2.581 35.077 32.500 -0.007 0.000 1.301 201 K HN -0.010 nan 8.250 nan 0.000 0.433 202 P HA 0.023 nan 4.420 nan 0.000 0.272 202 P C 0.358 177.590 177.300 -0.113 0.000 1.240 202 P CA -0.499 62.532 63.100 -0.115 0.000 0.791 202 P CB 0.743 32.344 31.700 -0.166 0.000 0.978 203 S N 0.312 115.907 115.700 -0.176 0.000 2.474 203 S HA 0.029 4.500 4.470 0.002 0.000 0.235 203 S C 0.380 175.000 174.600 0.033 0.000 0.997 203 S CA 0.463 58.624 58.200 -0.064 0.000 0.949 203 S CB -1.102 62.105 63.200 0.010 0.000 0.766 203 S HN 0.575 nan 8.310 nan 0.000 0.517 204 F N -1.216 118.758 119.950 0.041 0.000 2.725 204 F HA 0.635 5.168 4.527 0.010 0.000 0.309 204 F C -0.911 174.906 175.800 0.029 0.000 1.132 204 F CA -1.241 56.779 58.000 0.033 0.000 0.957 204 F CB 0.626 39.645 39.000 0.032 0.000 1.286 204 F HN -0.108 nan 8.300 nan 0.000 0.440 205 T N 1.509 116.222 114.554 0.264 0.000 2.952 205 T HA 0.845 5.196 4.350 0.002 0.000 0.286 205 T C -1.517 173.328 174.700 0.241 0.000 1.024 205 T CA -0.859 61.353 62.100 0.187 0.000 1.029 205 T CB 2.118 71.045 68.868 0.098 0.000 1.094 205 T HN 0.772 nan 8.240 nan 0.000 0.515 206 L N 0.641 121.967 121.223 0.172 0.000 2.549 206 L HA 0.687 5.028 4.340 0.002 0.000 0.259 206 L C -0.414 176.519 176.870 0.104 0.000 0.934 206 L CA -0.611 54.323 54.840 0.157 0.000 0.865 206 L CB 1.548 43.736 42.059 0.216 0.000 1.352 206 L HN 1.075 nan 8.230 nan 0.000 0.410 207 A N 1.803 124.678 122.820 0.091 0.000 2.272 207 A HA 0.419 4.740 4.320 0.002 0.000 0.275 207 A C 0.569 178.208 177.584 0.091 0.000 1.096 207 A CA -0.109 51.976 52.037 0.080 0.000 0.822 207 A CB 0.151 19.194 19.000 0.071 0.000 1.088 207 A HN 0.812 nan 8.150 nan 0.000 0.495 208 D N 0.097 120.551 120.400 0.090 0.000 2.310 208 D HA -0.105 4.536 4.640 0.002 0.000 0.212 208 D C 0.797 177.201 176.300 0.173 0.000 0.965 208 D CA 1.496 55.562 54.000 0.110 0.000 0.879 208 D CB 0.040 40.898 40.800 0.097 0.000 0.921 208 D HN 0.637 nan 8.370 nan 0.000 0.510 209 N N 0.059 118.853 118.700 0.158 0.000 2.273 209 N HA 0.032 4.773 4.740 0.002 0.000 0.231 209 N C -0.325 175.308 175.510 0.205 0.000 1.134 209 N CA -0.060 53.107 53.050 0.195 0.000 0.856 209 N CB 0.286 38.842 38.487 0.114 0.000 1.068 209 N HN 0.048 nan 8.380 nan 0.000 0.510 210 E N 0.463 120.776 120.200 0.190 0.000 2.256 210 E HA 0.535 4.886 4.350 0.002 0.000 0.267 210 E C -0.577 176.113 176.600 0.151 0.000 0.892 210 E CA -0.826 55.668 56.400 0.157 0.000 0.775 210 E CB 2.262 32.023 29.700 0.102 0.000 1.207 210 E HN 0.333 nan 8.360 nan 0.000 0.420 211 M N -0.249 119.437 119.600 0.144 0.000 2.619 211 M HA 0.610 5.091 4.480 0.002 0.000 0.297 211 M C -0.857 175.475 176.300 0.053 0.000 1.229 211 M CA -1.089 54.272 55.300 0.100 0.000 0.860 211 M CB 2.100 34.791 32.600 0.152 0.000 1.741 211 M HN 0.050 nan 8.290 nan 0.000 0.462 212 E N 2.092 122.281 120.200 -0.019 0.000 2.152 212 E HA 0.397 4.749 4.350 0.002 0.000 0.285 212 E C -2.050 174.543 176.600 -0.012 0.000 1.043 212 E CA -0.074 56.249 56.400 -0.129 0.000 0.839 212 E CB 0.571 30.035 29.700 -0.394 0.000 1.069 212 E HN 0.560 nan 8.360 nan 0.000 0.399 213 F N 2.224 122.115 119.950 -0.099 0.000 2.420 213 F HA 0.506 5.034 4.527 0.002 0.000 0.342 213 F C 1.110 176.859 175.800 -0.085 0.000 1.113 213 F CA 0.094 58.050 58.000 -0.073 0.000 1.059 213 F CB 1.331 40.309 39.000 -0.037 0.000 1.128 213 F HN 0.536 nan 8.300 nan 0.000 0.475 214 G N 4.118 112.406 108.800 -0.853 0.000 2.341 214 G HA2 -0.161 3.801 3.960 0.002 0.000 0.278 214 G HA3 -0.161 3.801 3.960 0.002 0.000 0.278 214 G C -0.804 173.937 174.900 -0.265 0.000 1.111 214 G CA 0.006 44.782 45.100 -0.539 0.000 0.982 214 G HN 0.794 nan 8.290 nan 0.000 0.502 215 V N -0.328 119.438 119.914 -0.247 0.000 2.743 215 V HA 0.819 4.941 4.120 0.002 0.000 0.301 215 V C 1.422 177.453 176.094 -0.106 0.000 1.057 215 V CA 0.836 63.055 62.300 -0.135 0.000 1.006 215 V CB 1.608 33.367 31.823 -0.106 0.000 1.024 215 V HN 0.736 nan 8.190 nan 0.000 0.473 216 G N 2.637 111.413 108.800 -0.041 0.000 3.441 216 G HA2 0.310 4.271 3.960 0.002 0.000 0.195 216 G HA3 0.310 4.271 3.960 0.002 0.000 0.195 216 G C 0.498 175.357 174.900 -0.070 0.000 1.633 216 G CA 0.388 45.477 45.100 -0.018 0.000 0.895 216 G HN 0.868 nan 8.290 nan 0.000 0.654 217 I N -3.272 117.205 120.570 -0.155 0.000 4.338 217 I HA 0.450 4.622 4.170 0.002 0.000 0.329 217 I C 0.859 176.601 176.117 -0.625 0.000 1.378 217 I CA -0.082 61.016 61.300 -0.338 0.000 1.170 217 I CB 0.606 38.312 38.000 -0.490 0.000 1.206 217 I HN 0.215 nan 8.210 nan 0.000 0.432 218 H N 1.742 120.510 119.070 -0.503 0.000 2.505 218 H HA 0.504 5.064 4.556 0.006 0.000 0.286 218 H C 1.604 176.508 175.328 -0.707 0.000 1.072 218 H CA 0.508 55.892 56.048 -1.107 0.000 1.141 218 H CB 0.833 30.193 29.762 -0.671 0.000 1.550 218 H HN 0.490 nan 8.280 nan 0.000 0.547 219 G N 0.775 109.463 108.800 -0.186 0.000 2.179 219 G HA2 -0.352 3.609 3.960 0.002 0.000 0.260 219 G HA3 -0.352 3.609 3.960 0.002 0.000 0.260 219 G C 0.111 175.157 174.900 0.242 0.000 0.977 219 G CA 0.224 45.385 45.100 0.102 0.000 0.641 219 G HN 0.471 nan 8.290 nan 0.000 0.533 220 E N 1.487 121.780 120.200 0.155 0.000 2.436 220 E HA 0.420 4.771 4.350 0.002 0.000 0.262 220 E C -1.905 174.778 176.600 0.138 0.000 1.063 220 E CA -0.949 55.543 56.400 0.153 0.000 0.944 220 E CB 0.081 29.828 29.700 0.079 0.000 0.950 220 E HN 0.282 nan 8.360 nan 0.000 0.444 221 P HA 0.003 nan 4.420 nan 0.000 0.269 221 P C 0.214 177.419 177.300 -0.159 0.000 1.211 221 P CA 0.278 63.238 63.100 -0.233 0.000 0.781 221 P CB 0.535 32.134 31.700 -0.169 0.000 0.877 222 G N 0.715 109.382 108.800 -0.221 0.000 2.494 222 G HA2 0.242 4.203 3.960 0.002 0.000 0.270 222 G HA3 0.242 4.203 3.960 0.002 0.000 0.270 222 G C 0.956 175.817 174.900 -0.066 0.000 1.423 222 G CA -0.495 44.529 45.100 -0.126 0.000 1.055 222 G HN 0.581 nan 8.290 nan 0.000 0.536 223 I N -2.444 118.113 120.570 -0.022 0.000 2.761 223 I HA 0.225 4.396 4.170 0.002 0.000 0.261 223 I C 0.137 176.283 176.117 0.049 0.000 1.198 223 I CA 0.643 61.957 61.300 0.023 0.000 1.482 223 I CB -0.130 37.899 38.000 0.048 0.000 1.100 223 I HN 0.375 nan 8.210 nan 0.000 0.445 224 D N 0.898 121.346 120.400 0.081 0.000 2.622 224 D HA 0.253 4.895 4.640 0.002 0.000 0.255 224 D C -0.924 175.397 176.300 0.036 0.000 1.246 224 D CA -0.718 53.311 54.000 0.048 0.000 0.795 224 D CB 1.574 42.402 40.800 0.046 0.000 1.369 224 D HN 0.108 nan 8.370 nan 0.000 0.425 225 R N 0.462 120.962 120.500 0.000 0.000 2.229 225 R HA 0.595 4.937 4.340 0.002 0.000 0.332 225 R C -0.322 175.989 176.300 0.018 0.000 0.989 225 R CA -0.406 55.690 56.100 -0.006 0.000 0.842 225 R CB 0.721 31.003 30.300 -0.029 0.000 1.119 225 R HN 0.636 nan 8.270 nan 0.000 0.456 226 R N 3.169 123.694 120.500 0.043 0.000 2.836 226 R HA 0.655 4.997 4.340 0.002 0.000 0.269 226 R C -2.761 173.581 176.300 0.069 0.000 1.010 226 R CA -2.375 53.741 56.100 0.027 0.000 0.930 226 R CB 1.373 31.655 30.300 -0.028 0.000 1.218 226 R HN 0.366 nan 8.270 nan 0.000 0.473 227 P HA -0.004 nan 4.420 nan 0.000 0.268 227 P C -1.209 176.182 177.300 0.151 0.000 1.205 227 P CA 0.030 63.181 63.100 0.085 0.000 0.771 227 P CB 0.310 32.029 31.700 0.031 0.000 0.858 228 F N 2.609 122.585 119.950 0.044 0.000 2.415 228 F HA 0.398 4.937 4.527 0.020 0.000 0.348 228 F C 1.068 176.899 175.800 0.052 0.000 1.119 228 F CA 0.019 58.056 58.000 0.062 0.000 1.069 228 F CB 1.591 40.640 39.000 0.081 0.000 1.124 228 F HN 0.301 nan 8.300 nan 0.000 0.472 229 S N 3.194 118.435 115.700 -0.765 0.000 3.039 229 S HA 0.367 4.839 4.470 0.002 0.000 0.251 229 S C -0.089 174.065 174.600 -0.743 0.000 1.064 229 S CA 0.668 58.518 58.200 -0.583 0.000 0.822 229 S CB -0.394 62.653 63.200 -0.256 0.000 0.802 229 S HN 0.844 nan 8.310 nan 0.000 0.519 230 S N -0.167 115.117 115.700 -0.693 0.000 2.615 230 S HA 0.472 4.943 4.470 0.002 0.000 0.269 230 S C 0.312 174.847 174.600 -0.108 0.000 1.161 230 S CA -0.312 57.670 58.200 -0.364 0.000 0.817 230 S CB 0.711 63.813 63.200 -0.162 0.000 1.131 230 S HN 0.333 nan 8.310 nan 0.000 0.467 231 L N 0.680 121.941 121.223 0.063 0.000 2.013 231 L HA -0.141 4.200 4.340 0.002 0.000 0.212 231 L C 1.761 178.697 176.870 0.110 0.000 1.073 231 L CA 2.308 57.236 54.840 0.147 0.000 0.753 231 L CB -0.562 41.552 42.059 0.091 0.000 0.890 231 L HN 0.811 nan 8.230 nan 0.000 0.432 232 D N -0.844 119.582 120.400 0.044 0.000 2.084 232 D HA -0.247 4.394 4.640 0.002 0.000 0.194 232 D C 2.026 178.354 176.300 0.046 0.000 0.990 232 D CA 1.458 55.477 54.000 0.031 0.000 0.826 232 D CB -0.199 40.600 40.800 -0.001 0.000 0.971 232 D HN 0.381 nan 8.370 nan 0.000 0.453 233 Q N 0.408 120.219 119.800 0.018 0.000 2.029 233 Q HA -0.183 4.158 4.340 0.002 0.000 0.209 233 Q C 1.945 178.002 176.000 0.094 0.000 0.999 233 Q CA 2.709 58.524 55.803 0.019 0.000 0.857 233 Q CB -0.796 27.912 28.738 -0.049 0.000 0.926 233 Q HN 0.185 nan 8.270 nan 0.000 0.415 234 T N -0.101 114.553 114.554 0.166 0.000 2.652 234 T HA -0.125 4.227 4.350 0.002 0.000 0.267 234 T C 1.822 176.715 174.700 0.321 0.000 1.039 234 T CA 1.659 63.941 62.100 0.304 0.000 1.153 234 T CB -0.505 68.656 68.868 0.490 0.000 0.863 234 T HN 0.162 nan 8.240 nan 0.000 0.428 235 V N 2.047 122.148 119.914 0.313 0.000 2.490 235 V HA -0.165 3.957 4.120 0.002 0.000 0.250 235 V C 2.311 178.547 176.094 0.236 0.000 1.061 235 V CA 1.663 64.144 62.300 0.301 0.000 1.064 235 V CB -0.599 31.355 31.823 0.219 0.000 0.670 235 V HN 0.421 nan 8.190 nan 0.000 0.461 236 D N -0.129 120.370 120.400 0.165 0.000 2.117 236 D HA -0.138 4.503 4.640 0.002 0.000 0.198 236 D C 2.248 178.658 176.300 0.183 0.000 0.982 236 D CA 1.182 55.269 54.000 0.144 0.000 0.828 236 D CB -0.098 40.744 40.800 0.070 0.000 0.967 236 D HN 0.551 nan 8.370 nan 0.000 0.464 237 E N -0.080 120.216 120.200 0.160 0.000 2.072 237 E HA -0.095 4.256 4.350 0.002 0.000 0.191 237 E C 2.221 178.981 176.600 0.267 0.000 0.985 237 E CA 0.634 57.104 56.400 0.117 0.000 0.801 237 E CB -0.036 29.652 29.700 -0.020 0.000 0.750 237 E HN 0.246 nan 8.360 nan 0.000 0.452 238 M N -0.123 119.704 119.600 0.379 0.000 2.086 238 M HA -0.159 4.322 4.480 0.002 0.000 0.261 238 M C 2.174 178.609 176.300 0.225 0.000 1.067 238 M CA 1.413 56.912 55.300 0.332 0.000 1.116 238 M CB -0.256 32.479 32.600 0.224 0.000 1.348 238 M HN 0.113 nan 8.290 nan 0.000 0.407 239 F N 1.306 121.320 119.950 0.107 0.000 2.186 239 F HA -0.223 4.304 4.527 0.000 0.000 0.299 239 F C 1.838 177.662 175.800 0.040 0.000 1.090 239 F CA 1.608 59.642 58.000 0.056 0.000 1.307 239 F CB -0.174 38.850 39.000 0.040 0.000 1.019 239 F HN 0.119 nan 8.300 nan 0.000 0.489 240 D N -0.719 119.784 120.400 0.171 0.000 2.269 240 D HA -0.098 4.543 4.640 0.002 0.000 0.208 240 D C 2.181 178.471 176.300 -0.017 0.000 0.963 240 D CA 1.467 55.509 54.000 0.070 0.000 0.864 240 D CB -0.274 40.587 40.800 0.101 0.000 0.936 240 D HN 0.293 nan 8.370 nan 0.000 0.505 241 T N 0.635 115.208 114.554 0.032 0.000 2.937 241 T HA 0.070 4.421 4.350 0.002 0.000 0.260 241 T C 2.224 176.893 174.700 -0.052 0.000 1.051 241 T CA 0.036 62.164 62.100 0.045 0.000 1.141 241 T CB 0.046 69.043 68.868 0.215 0.000 0.879 241 T HN 0.098 nan 8.240 nan 0.000 0.459 242 L N 0.717 121.862 121.223 -0.130 0.000 2.043 242 L HA -0.138 4.203 4.340 0.002 0.000 0.212 242 L C 2.383 179.085 176.870 -0.280 0.000 1.075 242 L CA 1.383 56.093 54.840 -0.217 0.000 0.752 242 L CB -0.628 41.233 42.059 -0.331 0.000 0.891 242 L HN 0.288 nan 8.230 nan 0.000 0.432 243 L N -0.906 120.117 121.223 -0.334 0.000 2.034 243 L HA -0.127 4.214 4.340 0.002 0.000 0.203 243 L C 2.661 179.447 176.870 -0.141 0.000 1.074 243 L CA 1.076 55.753 54.840 -0.272 0.000 0.748 243 L CB -0.704 41.192 42.059 -0.272 0.000 0.905 243 L HN 0.206 nan 8.230 nan 0.000 0.439 244 V N -0.936 118.925 119.914 -0.088 0.000 2.594 244 V HA -0.166 3.955 4.120 0.002 0.000 0.253 244 V C 1.403 177.485 176.094 -0.020 0.000 1.069 244 V CA 2.017 64.293 62.300 -0.040 0.000 1.082 244 V CB -0.598 31.215 31.823 -0.017 0.000 0.680 244 V HN 0.464 nan 8.190 nan 0.000 0.469 245 N N 0.913 119.600 118.700 -0.023 0.000 2.268 245 N HA 0.247 4.988 4.740 0.002 0.000 0.204 245 N C 1.541 177.062 175.510 0.018 0.000 1.124 245 N CA 0.831 53.882 53.050 0.001 0.000 0.838 245 N CB 0.329 38.809 38.487 -0.012 0.000 0.994 245 N HN 0.594 nan 8.380 nan 0.000 0.489 246 G N -0.161 108.638 108.800 -0.001 0.000 2.418 246 G HA2 -0.158 3.803 3.960 0.002 0.000 0.217 246 G HA3 -0.158 3.803 3.960 0.002 0.000 0.217 246 G C 0.642 175.622 174.900 0.134 0.000 1.158 246 G CA 0.280 45.404 45.100 0.040 0.000 0.771 246 G HN 0.240 nan 8.290 nan 0.000 0.545 247 S N 0.127 115.882 115.700 0.092 0.000 2.544 247 S HA 0.346 4.817 4.470 0.002 0.000 0.290 247 S C -0.920 173.808 174.600 0.214 0.000 1.276 247 S CA 0.135 58.408 58.200 0.122 0.000 1.075 247 S CB 0.430 63.674 63.200 0.073 0.000 0.849 247 S HN 0.343 nan 8.310 nan 0.000 0.494 248 Y N 2.683 123.009 120.300 0.044 0.000 2.436 248 Y HA 0.412 4.965 4.550 0.004 0.000 0.327 248 Y C -0.947 174.991 175.900 0.064 0.000 1.138 248 Y CA -1.033 57.087 58.100 0.033 0.000 1.042 248 Y CB 1.155 39.614 38.460 -0.002 0.000 1.302 248 Y HN 0.792 nan 8.280 nan 0.000 0.439 249 H N 6.017 124.790 119.070 -0.494 0.000 2.538 249 H HA 0.875 5.432 4.556 0.002 0.000 0.353 249 H C -0.943 173.962 175.328 -0.706 0.000 1.109 249 H CA -0.506 55.259 56.048 -0.471 0.000 1.192 249 H CB 0.972 30.592 29.762 -0.236 0.000 1.555 249 H HN 0.792 nan 8.280 nan 0.000 0.518 250 R N 2.547 122.284 120.500 -1.273 0.000 2.752 250 R HA 0.285 4.626 4.340 0.002 0.000 0.277 250 R C -1.797 174.134 176.300 -0.615 0.000 1.024 250 R CA -0.739 54.849 56.100 -0.853 0.000 0.866 250 R CB 0.002 29.904 30.300 -0.663 0.000 1.278 250 R HN 0.595 nan 8.270 nan 0.000 0.473 251 T N 1.923 116.277 114.554 -0.335 0.000 2.771 251 T HA 0.585 4.937 4.350 0.002 0.000 0.281 251 T C -0.216 174.425 174.700 -0.098 0.000 0.982 251 T CA -0.566 61.425 62.100 -0.182 0.000 0.978 251 T CB 0.636 69.434 68.868 -0.117 0.000 0.930 251 T HN 0.290 nan 8.240 nan 0.000 0.447 252 L N 3.705 124.906 121.223 -0.036 0.000 2.341 252 L HA 0.571 4.912 4.340 0.002 0.000 0.278 252 L C 0.425 177.356 176.870 0.102 0.000 1.005 252 L CA -1.017 53.838 54.840 0.025 0.000 0.818 252 L CB 1.682 43.769 42.059 0.047 0.000 1.259 252 L HN 0.377 nan 8.230 nan 0.000 0.418 253 R N 3.171 123.728 120.500 0.095 0.000 2.297 253 R HA 0.550 4.891 4.340 0.002 0.000 0.308 253 R C -1.004 175.542 176.300 0.411 0.000 1.029 253 R CA -0.450 55.755 56.100 0.173 0.000 0.929 253 R CB 1.291 31.626 30.300 0.058 0.000 1.046 253 R HN 0.442 nan 8.270 nan 0.000 0.461 254 F N -0.549 119.632 119.950 0.386 0.000 2.563 254 F HA 0.443 4.971 4.527 0.002 0.000 0.316 254 F C -0.583 175.449 175.800 0.388 0.000 1.076 254 F CA -1.578 56.678 58.000 0.426 0.000 0.921 254 F CB 1.066 40.193 39.000 0.212 0.000 1.209 254 F HN 0.503 nan 8.300 nan 0.000 0.462 255 W N 5.132 126.509 121.300 0.128 0.000 2.368 255 W HA 0.126 4.788 4.660 0.002 0.000 0.316 255 W C -0.719 175.720 176.519 -0.133 0.000 1.375 255 W CA 0.009 57.083 57.345 -0.452 0.000 1.261 255 W CB 0.909 30.060 29.460 -0.515 0.000 1.298 255 W HN 0.646 nan 8.180 nan 0.000 0.539 256 D N 6.584 126.435 120.400 -0.914 0.000 2.380 256 D HA -0.052 4.589 4.640 0.002 0.000 0.230 256 D C 0.726 176.478 176.300 -0.913 0.000 1.154 256 D CA -0.257 53.331 54.000 -0.686 0.000 0.859 256 D CB 0.515 40.918 40.800 -0.662 0.000 1.045 256 D HN 0.497 nan 8.370 nan 0.000 0.495 257 Y N 2.239 122.336 120.300 -0.338 0.000 2.516 257 Y HA 0.024 4.575 4.550 0.002 0.000 0.291 257 Y C 1.926 177.821 175.900 -0.008 0.000 1.131 257 Y CA 0.379 58.428 58.100 -0.086 0.000 1.281 257 Y CB -0.268 38.358 38.460 0.277 0.000 1.013 257 Y HN 0.293 nan 8.280 nan 0.000 0.554 258 Q N 0.397 119.970 119.800 -0.379 0.000 2.008 258 Q HA -0.167 4.174 4.340 0.002 0.000 0.196 258 Q C 2.223 178.123 176.000 -0.167 0.000 0.973 258 Q CA 1.507 57.190 55.803 -0.200 0.000 0.826 258 Q CB -0.152 28.413 28.738 -0.288 0.000 0.894 258 Q HN 0.387 nan 8.270 nan 0.000 0.439 259 Q N -0.210 119.411 119.800 -0.299 0.000 2.135 259 Q HA -0.061 4.280 4.340 0.002 0.000 0.204 259 Q C 0.683 176.476 176.000 -0.345 0.000 0.981 259 Q CA 1.447 57.067 55.803 -0.304 0.000 0.856 259 Q CB -0.268 28.240 28.738 -0.383 0.000 0.902 259 Q HN 0.594 nan 8.270 nan 0.000 0.425 260 G N -0.075 108.362 108.800 -0.606 0.000 2.256 260 G HA2 -0.209 3.752 3.960 0.002 0.000 0.272 260 G HA3 -0.209 3.752 3.960 0.002 0.000 0.272 260 G C -0.247 173.999 174.900 -1.090 0.000 1.076 260 G CA 0.375 44.993 45.100 -0.803 0.000 0.882 260 G HN 0.671 nan 8.290 nan 0.000 0.497 261 S N -1.921 112.785 115.700 -1.656 0.000 2.588 261 S HA 0.667 5.138 4.470 0.002 0.000 0.269 261 S C -0.525 173.326 174.600 -1.248 0.000 1.157 261 S CA -1.099 56.362 58.200 -1.231 0.000 0.824 261 S CB 1.057 63.948 63.200 -0.515 0.000 1.126 261 S HN 0.775 nan 8.310 nan 0.000 0.464 262 W N 1.256 122.337 121.300 -0.365 0.000 2.253 262 W HA 0.491 5.152 4.660 0.002 0.000 0.322 262 W C 0.606 176.914 176.519 -0.352 0.000 1.342 262 W CA 0.275 57.495 57.345 -0.207 0.000 1.218 262 W CB 0.605 30.073 29.460 0.012 0.000 1.205 262 W HN 0.764 nan 8.180 nan 0.000 0.551 263 Q N 3.678 123.288 119.800 -0.317 0.000 2.372 263 Q HA 0.134 4.475 4.340 0.002 0.000 0.259 263 Q C -0.194 175.645 176.000 -0.268 0.000 0.993 263 Q CA -0.316 55.205 55.803 -0.470 0.000 0.854 263 Q CB 0.654 28.752 28.738 -1.068 0.000 1.231 263 Q HN 0.356 nan 8.270 nan 0.000 0.462 264 E N 2.870 123.010 120.200 -0.102 0.000 2.392 264 E HA 0.024 4.375 4.350 0.002 0.000 0.264 264 E C -0.618 175.987 176.600 0.008 0.000 1.024 264 E CA 0.192 56.575 56.400 -0.028 0.000 0.903 264 E CB 0.912 30.600 29.700 -0.019 0.000 0.963 264 E HN 0.564 nan 8.360 nan 0.000 0.432 265 E N 2.358 122.598 120.200 0.067 0.000 2.316 265 E HA 0.079 4.430 4.350 0.002 0.000 0.254 265 E C -1.232 175.387 176.600 0.033 0.000 0.902 265 E CA -0.417 56.048 56.400 0.110 0.000 0.801 265 E CB 0.943 30.800 29.700 0.262 0.000 1.270 265 E HN 0.333 nan 8.360 nan 0.000 0.414 266 Q N 3.228 123.037 119.800 0.016 0.000 2.288 266 Q HA 0.227 4.568 4.340 0.002 0.000 0.258 266 Q C -0.584 175.415 176.000 -0.001 0.000 0.957 266 Q CA 0.022 55.806 55.803 -0.032 0.000 0.919 266 Q CB 0.975 29.776 28.738 0.106 0.000 1.185 266 Q HN 0.372 nan 8.270 nan 0.000 0.408 267 Q N 1.081 120.817 119.800 -0.108 0.000 2.389 267 Q HA 0.604 4.945 4.340 0.002 0.000 0.277 267 Q C -1.060 174.914 176.000 -0.044 0.000 1.082 267 Q CA -0.889 54.895 55.803 -0.031 0.000 0.810 267 Q CB 2.064 30.784 28.738 -0.029 0.000 1.374 267 Q HN 0.450 nan 8.270 nan 0.000 0.422 268 T N 1.124 115.709 114.554 0.051 0.000 2.856 268 T HA 0.477 4.828 4.350 0.002 0.000 0.283 268 T C -0.666 174.070 174.700 0.060 0.000 1.008 268 T CA -0.889 61.255 62.100 0.074 0.000 0.997 268 T CB 1.318 70.257 68.868 0.119 0.000 0.992 268 T HN 0.310 nan 8.240 nan 0.000 0.454 269 K N 1.967 122.422 120.400 0.092 0.000 2.164 269 K HA 0.419 4.740 4.320 0.002 0.000 0.258 269 K C -0.079 176.595 176.600 0.124 0.000 0.951 269 K CA -0.760 55.596 56.287 0.115 0.000 0.844 269 K CB 1.568 34.162 32.500 0.156 0.000 1.099 269 K HN 0.523 nan 8.250 nan 0.000 0.435 270 Q N 2.341 122.209 119.800 0.114 0.000 2.230 270 Q HA 0.280 4.621 4.340 0.002 0.000 0.248 270 Q C -2.259 173.794 176.000 0.088 0.000 0.915 270 Q CA -2.137 53.715 55.803 0.082 0.000 0.900 270 Q CB 0.869 29.638 28.738 0.052 0.000 1.229 270 Q HN 0.303 nan 8.270 nan 0.000 0.439 271 P HA 0.028 nan 4.420 nan 0.000 0.272 271 P C -0.579 176.628 177.300 -0.155 0.000 1.223 271 P CA -0.191 62.846 63.100 -0.104 0.000 0.784 271 P CB 0.510 32.153 31.700 -0.095 0.000 0.923 272 L N 1.648 122.673 121.223 -0.331 0.000 2.514 272 L HA 0.029 4.370 4.340 0.002 0.000 0.280 272 L C 0.993 177.786 176.870 -0.129 0.000 1.223 272 L CA 0.818 55.519 54.840 -0.231 0.000 0.864 272 L CB -0.321 41.554 42.059 -0.307 0.000 1.118 272 L HN 0.410 nan 8.230 nan 0.000 0.494 273 Q N 0.862 120.622 119.800 -0.067 0.000 2.451 273 Q HA 0.298 4.639 4.340 0.002 0.000 0.281 273 Q C -0.691 175.300 176.000 -0.015 0.000 1.099 273 Q CA -0.749 55.032 55.803 -0.037 0.000 0.806 273 Q CB 2.275 30.999 28.738 -0.025 0.000 1.419 273 Q HN 0.581 nan 8.270 nan 0.000 0.427 274 S N -0.038 115.659 115.700 -0.004 0.000 2.702 274 S HA 0.189 4.661 4.470 0.002 0.000 0.314 274 S C 0.995 175.596 174.600 0.001 0.000 1.244 274 S CA 1.713 59.916 58.200 0.004 0.000 1.058 274 S CB -0.440 62.763 63.200 0.005 0.000 0.783 274 S HN 0.893 nan 8.310 nan 0.000 0.503 275 G N 4.243 113.045 108.800 0.003 0.000 2.213 275 G HA2 -0.183 3.778 3.960 0.002 0.000 0.236 275 G HA3 -0.183 3.778 3.960 0.002 0.000 0.236 275 G C -0.264 174.636 174.900 0.001 0.000 0.991 275 G CA 0.031 45.132 45.100 0.002 0.000 0.629 275 G HN 0.676 nan 8.290 nan 0.000 0.517 276 D N 0.813 121.213 120.400 -0.001 0.000 2.382 276 D HA 0.533 5.174 4.640 0.002 0.000 0.240 276 D C 0.953 177.252 176.300 -0.001 0.000 1.146 276 D CA 0.253 54.252 54.000 -0.002 0.000 0.897 276 D CB 0.540 41.336 40.800 -0.007 0.000 1.197 276 D HN 0.436 nan 8.370 nan 0.000 0.432 277 R N 0.214 120.711 120.500 -0.005 0.000 2.514 277 R HA 0.637 4.979 4.340 0.002 0.000 0.301 277 R C -0.544 175.743 176.300 -0.021 0.000 0.962 277 R CA -0.962 55.132 56.100 -0.010 0.000 0.882 277 R CB 1.778 32.072 30.300 -0.011 0.000 1.143 277 R HN 0.290 nan 8.270 nan 0.000 0.452 278 V N -0.252 119.644 119.914 -0.030 0.000 3.040 278 V HA 0.638 4.760 4.120 0.002 0.000 0.312 278 V C -0.376 175.659 176.094 -0.098 0.000 1.115 278 V CA -1.071 61.200 62.300 -0.048 0.000 0.998 278 V CB 2.031 33.846 31.823 -0.014 0.000 1.042 278 V HN 0.632 nan 8.190 nan 0.000 0.433 279 I N 2.627 123.098 120.570 -0.166 0.000 2.353 279 I HA 0.718 4.889 4.170 0.002 0.000 0.293 279 I C 0.531 176.554 176.117 -0.158 0.000 0.992 279 I CA -0.473 60.661 61.300 -0.276 0.000 1.268 279 I CB 1.652 39.317 38.000 -0.559 0.000 1.387 279 I HN 0.965 nan 8.210 nan 0.000 0.478 280 A N 7.213 129.987 122.820 -0.076 0.000 2.304 280 A HA 0.694 5.015 4.320 0.002 0.000 0.323 280 A C -0.993 176.606 177.584 0.024 0.000 1.195 280 A CA -0.451 51.609 52.037 0.039 0.000 0.826 280 A CB 1.076 20.183 19.000 0.180 0.000 1.184 280 A HN 0.577 nan 8.150 nan 0.000 0.496 281 L N 3.904 125.150 121.223 0.037 0.000 2.319 281 L HA 0.639 4.980 4.340 0.002 0.000 0.281 281 L C -1.088 175.863 176.870 0.136 0.000 1.005 281 L CA -0.287 54.587 54.840 0.056 0.000 0.828 281 L CB 1.588 43.657 42.059 0.017 0.000 1.227 281 L HN 0.337 nan 8.230 nan 0.000 0.415 282 V N 5.239 125.249 119.914 0.161 0.000 2.328 282 V HA 0.455 4.576 4.120 0.002 0.000 0.278 282 V C -0.276 175.936 176.094 0.196 0.000 1.021 282 V CA -0.490 61.925 62.300 0.192 0.000 0.838 282 V CB 1.042 32.962 31.823 0.162 0.000 0.999 282 V HN 0.862 nan 8.190 nan 0.000 0.447 283 N N 4.269 123.114 118.700 0.241 0.000 2.407 283 N HA 0.223 4.964 4.740 0.002 0.000 0.277 283 N C -0.353 175.284 175.510 0.212 0.000 0.995 283 N CA -0.394 52.797 53.050 0.235 0.000 0.903 283 N CB 1.249 39.863 38.487 0.213 0.000 1.218 283 N HN 0.735 nan 8.380 nan 0.000 0.487 284 N N 3.708 122.491 118.700 0.139 0.000 2.475 284 N HA 0.005 4.746 4.740 0.002 0.000 0.267 284 N C 0.292 175.864 175.510 0.104 0.000 1.169 284 N CA -0.510 52.608 53.050 0.115 0.000 0.947 284 N CB 0.550 39.057 38.487 0.033 0.000 1.061 284 N HN 0.465 nan 8.380 nan 0.000 0.466 285 L N 3.407 124.699 121.223 0.115 0.000 2.554 285 L HA 0.218 4.560 4.340 0.002 0.000 0.226 285 L C 1.631 178.544 176.870 0.072 0.000 1.137 285 L CA 0.983 55.874 54.840 0.084 0.000 0.863 285 L CB -0.596 41.504 42.059 0.068 0.000 0.985 285 L HN 0.992 nan 8.230 nan 0.000 0.451 286 G N -2.015 106.820 108.800 0.058 0.000 3.768 286 G HA2 -0.039 3.923 3.960 0.002 0.000 0.214 286 G HA3 -0.039 3.923 3.960 0.002 0.000 0.214 286 G C 0.722 175.636 174.900 0.024 0.000 1.058 286 G CA 0.170 45.292 45.100 0.037 0.000 0.890 286 G HN 0.273 nan 8.290 nan 0.000 0.393 287 A N 0.809 123.648 122.820 0.031 0.000 2.589 287 A HA 0.644 4.965 4.320 0.002 0.000 0.283 287 A C 0.587 178.187 177.584 0.027 0.000 1.187 287 A CA 0.970 53.020 52.037 0.020 0.000 0.957 287 A CB 0.175 19.182 19.000 0.011 0.000 1.175 287 A HN 0.405 nan 8.150 nan 0.000 0.532 288 T N 3.488 118.067 114.554 0.041 0.000 2.832 288 T HA 0.416 4.767 4.350 0.002 0.000 0.296 288 T C -2.649 172.062 174.700 0.018 0.000 0.968 288 T CA -0.796 61.327 62.100 0.038 0.000 1.107 288 T CB 0.861 69.767 68.868 0.064 0.000 0.916 288 T HN 0.129 nan 8.240 nan 0.000 0.517 289 P HA 0.027 nan 4.420 nan 0.000 0.264 289 P C 0.960 178.270 177.300 0.017 0.000 1.183 289 P CA -0.391 62.720 63.100 0.020 0.000 0.763 289 P CB 0.426 32.142 31.700 0.027 0.000 0.807 290 L N 4.182 125.423 121.223 0.029 0.000 2.081 290 L HA -0.268 4.074 4.340 0.002 0.000 0.212 290 L C 2.139 179.076 176.870 0.112 0.000 1.080 290 L CA 2.591 57.455 54.840 0.040 0.000 0.754 290 L CB -1.424 40.686 42.059 0.085 0.000 0.893 290 L HN 0.443 nan 8.230 nan 0.000 0.433 291 S N -1.249 114.532 115.700 0.136 0.000 2.370 291 S HA -0.237 4.235 4.470 0.002 0.000 0.226 291 S C 1.757 176.433 174.600 0.127 0.000 1.033 291 S CA 1.387 59.689 58.200 0.171 0.000 1.011 291 S CB -0.807 62.450 63.200 0.095 0.000 0.852 291 S HN 0.677 nan 8.310 nan 0.000 0.457 292 E N 1.534 121.761 120.200 0.044 0.000 2.106 292 E HA -0.001 4.350 4.350 0.002 0.000 0.192 292 E C 2.136 178.679 176.600 -0.095 0.000 0.984 292 E CA 1.062 57.454 56.400 -0.015 0.000 0.806 292 E CB -0.440 29.241 29.700 -0.031 0.000 0.750 292 E HN 0.498 nan 8.360 nan 0.000 0.458 293 L N 0.060 121.208 121.223 -0.126 0.000 2.079 293 L HA -0.223 4.118 4.340 0.002 0.000 0.210 293 L C 2.303 179.071 176.870 -0.170 0.000 1.081 293 L CA 1.443 56.157 54.840 -0.211 0.000 0.752 293 L CB -0.644 41.282 42.059 -0.221 0.000 0.896 293 L HN 0.209 nan 8.230 nan 0.000 0.433 294 Y N 0.116 120.417 120.300 0.003 0.000 2.274 294 Y HA -0.154 4.397 4.550 0.002 0.000 0.290 294 Y C 2.624 178.559 175.900 0.058 0.000 1.145 294 Y CA 1.030 59.157 58.100 0.045 0.000 1.203 294 Y CB -0.537 37.937 38.460 0.023 0.000 0.984 294 Y HN 0.157 nan 8.280 nan 0.000 0.533 295 G N -0.813 108.073 108.800 0.145 0.000 2.408 295 G HA2 -0.198 3.764 3.960 0.002 0.000 0.217 295 G HA3 -0.198 3.764 3.960 0.002 0.000 0.217 295 G C 1.730 176.646 174.900 0.027 0.000 1.150 295 G CA 1.108 46.254 45.100 0.076 0.000 0.776 295 G HN 0.255 nan 8.290 nan 0.000 0.542 296 V N -0.221 119.663 119.914 -0.050 0.000 2.295 296 V HA -0.196 3.926 4.120 0.002 0.000 0.246 296 V C 2.266 178.374 176.094 0.024 0.000 1.049 296 V CA 1.754 63.995 62.300 -0.097 0.000 1.024 296 V CB -0.655 30.944 31.823 -0.373 0.000 0.648 296 V HN 0.460 nan 8.190 nan 0.000 0.447 297 Y N 1.589 121.863 120.300 -0.044 0.000 2.165 297 Y HA -0.307 4.243 4.550 0.000 0.000 0.286 297 Y C 2.524 178.435 175.900 0.019 0.000 1.155 297 Y CA 2.187 60.289 58.100 0.003 0.000 1.164 297 Y CB -0.457 38.016 38.460 0.022 0.000 0.978 297 Y HN 0.399 nan 8.280 nan 0.000 0.513 298 N N 0.235 119.002 118.700 0.112 0.000 2.036 298 N HA -0.280 4.461 4.740 0.002 0.000 0.195 298 N C 1.974 177.432 175.510 -0.087 0.000 1.037 298 N CA 1.903 54.965 53.050 0.020 0.000 0.855 298 N CB -0.336 38.186 38.487 0.058 0.000 1.033 298 N HN 0.228 nan 8.380 nan 0.000 0.423 299 R N 0.029 120.487 120.500 -0.070 0.000 2.092 299 R HA 0.017 4.359 4.340 0.002 0.000 0.231 299 R C 2.045 178.237 176.300 -0.179 0.000 1.119 299 R CA 0.926 56.968 56.100 -0.096 0.000 0.970 299 R CB -0.986 29.289 30.300 -0.043 0.000 0.864 299 R HN 0.402 nan 8.270 nan 0.000 0.440 300 L N 0.674 121.777 121.223 -0.201 0.000 2.083 300 L HA -0.111 4.230 4.340 0.002 0.000 0.209 300 L C 1.991 178.638 176.870 -0.372 0.000 1.083 300 L CA 2.602 57.286 54.840 -0.260 0.000 0.752 300 L CB -1.093 40.860 42.059 -0.175 0.000 0.899 300 L HN 0.512 nan 8.230 nan 0.000 0.433 301 T N -4.915 109.374 114.554 -0.442 0.000 2.746 301 T HA -0.178 4.174 4.350 0.002 0.000 0.267 301 T C 1.816 176.361 174.700 -0.257 0.000 1.039 301 T CA 1.761 63.633 62.100 -0.380 0.000 1.142 301 T CB -1.225 67.421 68.868 -0.370 0.000 0.866 301 T HN 0.362 nan 8.240 nan 0.000 0.444 302 T N 1.779 116.194 114.554 -0.231 0.000 2.684 302 T HA -0.076 4.275 4.350 0.002 0.000 0.267 302 T C 2.243 176.790 174.700 -0.255 0.000 1.036 302 T CA 1.143 63.127 62.100 -0.192 0.000 1.148 302 T CB -0.216 68.560 68.868 -0.154 0.000 0.863 302 T HN 0.248 nan 8.240 nan 0.000 0.436 303 R N 0.607 120.864 120.500 -0.405 0.000 2.092 303 R HA 0.068 4.409 4.340 0.002 0.000 0.231 303 R C 2.732 178.629 176.300 -0.671 0.000 1.119 303 R CA 0.641 56.334 56.100 -0.678 0.000 0.970 303 R CB -1.585 27.975 30.300 -1.233 0.000 0.864 303 R HN 0.427 nan 8.270 nan 0.000 0.440 304 C N 0.751 119.756 119.300 -0.490 0.000 2.432 304 C HA -0.106 4.355 4.460 0.002 0.000 0.277 304 C C 2.732 177.673 174.990 -0.082 0.000 1.249 304 C CA 0.686 59.611 59.018 -0.155 0.000 1.725 304 C CB -0.790 26.903 27.740 -0.079 0.000 2.028 304 C HN 0.522 nan 8.230 nan 0.000 0.477 305 Q N 0.006 119.737 119.800 -0.114 0.000 2.096 305 Q HA -0.259 4.082 4.340 0.002 0.000 0.204 305 Q C 2.241 178.209 176.000 -0.053 0.000 0.982 305 Q CA 1.739 57.500 55.803 -0.070 0.000 0.850 305 Q CB -0.189 28.503 28.738 -0.076 0.000 0.901 305 Q HN 0.703 nan 8.270 nan 0.000 0.422 306 Q N -1.004 118.748 119.800 -0.080 0.000 2.224 306 Q HA -0.058 4.283 4.340 0.002 0.000 0.203 306 Q C 1.473 177.472 176.000 -0.001 0.000 0.970 306 Q CA 1.115 56.889 55.803 -0.049 0.000 0.865 306 Q CB 0.110 28.805 28.738 -0.072 0.000 0.922 306 Q HN 0.341 nan 8.270 nan 0.000 0.445 307 A N -0.668 122.172 122.820 0.033 0.000 2.308 307 A HA 0.385 4.706 4.320 0.002 0.000 0.217 307 A C 1.335 178.958 177.584 0.065 0.000 1.216 307 A CA 0.616 52.715 52.037 0.103 0.000 0.864 307 A CB 0.145 19.314 19.000 0.282 0.000 0.902 307 A HN 0.387 nan 8.150 nan 0.000 0.499 308 G N -0.960 107.860 108.800 0.034 0.000 2.141 308 G HA2 -0.185 3.777 3.960 0.002 0.000 0.242 308 G HA3 -0.185 3.777 3.960 0.002 0.000 0.242 308 G C -0.057 174.855 174.900 0.020 0.000 0.982 308 G CA 0.237 45.349 45.100 0.019 0.000 0.662 308 G HN 0.446 nan 8.290 nan 0.000 0.527 309 L N 0.970 122.214 121.223 0.034 0.000 2.307 309 L HA 0.636 4.977 4.340 0.002 0.000 0.282 309 L C 0.253 177.130 176.870 0.012 0.000 1.051 309 L CA -0.655 54.204 54.840 0.032 0.000 0.804 309 L CB 1.857 43.957 42.059 0.069 0.000 1.197 309 L HN 0.053 nan 8.230 nan 0.000 0.431 310 T N 3.856 118.413 114.554 0.005 0.000 2.770 310 T HA 0.491 4.842 4.350 0.002 0.000 0.297 310 T C 0.112 174.811 174.700 -0.001 0.000 0.997 310 T CA -0.325 61.775 62.100 -0.001 0.000 0.949 310 T CB 0.489 69.356 68.868 -0.001 0.000 0.941 310 T HN 0.271 nan 8.240 nan 0.000 0.457 311 I N 3.666 124.237 120.570 0.002 0.000 2.436 311 I HA 0.125 4.296 4.170 0.002 0.000 0.289 311 I C 1.378 177.501 176.117 0.011 0.000 1.083 311 I CA -0.165 61.143 61.300 0.013 0.000 1.372 311 I CB 0.803 38.834 38.000 0.053 0.000 1.408 311 I HN 0.623 nan 8.210 nan 0.000 0.516 312 E N 5.641 125.827 120.200 -0.024 0.000 2.251 312 E HA 0.157 4.509 4.350 0.002 0.000 0.194 312 E C 0.339 176.914 176.600 -0.042 0.000 0.964 312 E CA 0.539 56.922 56.400 -0.028 0.000 0.868 312 E CB 0.528 30.204 29.700 -0.041 0.000 0.828 312 E HN 0.505 nan 8.360 nan 0.000 0.481 313 R N 0.922 121.359 120.500 -0.104 0.000 2.799 313 R HA 0.415 4.756 4.340 0.002 0.000 0.270 313 R C -0.127 176.097 176.300 -0.126 0.000 1.010 313 R CA -0.573 55.447 56.100 -0.133 0.000 0.916 313 R CB 1.376 31.476 30.300 -0.335 0.000 1.228 313 R HN 0.119 nan 8.270 nan 0.000 0.469 314 N N 0.233 118.887 118.700 -0.077 0.000 2.610 314 N HA 0.453 5.194 4.740 0.002 0.000 0.264 314 N C -1.522 173.970 175.510 -0.030 0.000 1.348 314 N CA -0.719 52.293 53.050 -0.063 0.000 0.819 314 N CB 1.791 40.225 38.487 -0.088 0.000 1.521 314 N HN 0.167 nan 8.380 nan 0.000 0.497 315 L N 0.898 122.105 121.223 -0.026 0.000 2.408 315 L HA 0.630 4.971 4.340 0.002 0.000 0.268 315 L C -1.067 175.826 176.870 0.039 0.000 0.986 315 L CA -0.662 54.185 54.840 0.012 0.000 0.820 315 L CB 1.571 43.566 42.059 -0.107 0.000 1.303 315 L HN 0.652 nan 8.230 nan 0.000 0.411 316 I N 3.203 123.830 120.570 0.094 0.000 2.500 316 I HA 0.779 4.951 4.170 0.002 0.000 0.286 316 I C 0.203 176.389 176.117 0.114 0.000 1.063 316 I CA -0.234 61.055 61.300 -0.018 0.000 1.062 316 I CB 1.724 39.471 38.000 -0.422 0.000 1.223 316 I HN 0.680 nan 8.210 nan 0.000 0.435 317 G N 4.188 113.075 108.800 0.145 0.000 2.333 317 G HA2 0.488 4.450 3.960 0.002 0.000 0.288 317 G HA3 0.488 4.450 3.960 0.002 0.000 0.288 317 G C -1.924 172.850 174.900 -0.209 0.000 1.286 317 G CA -0.194 44.857 45.100 -0.081 0.000 0.865 317 G HN 0.682 nan 8.290 nan 0.000 0.506 318 A N -0.296 122.238 122.820 -0.477 0.000 2.444 318 A HA 0.741 5.062 4.320 0.002 0.000 0.332 318 A C -0.172 177.131 177.584 -0.469 0.000 1.430 318 A CA -0.372 51.483 52.037 -0.302 0.000 0.975 318 A CB -0.175 18.716 19.000 -0.180 0.000 1.147 318 A HN 0.775 nan 8.150 nan 0.000 0.524 319 Y N 0.741 121.119 120.300 0.130 0.000 2.535 319 Y HA 0.239 4.797 4.550 0.014 0.000 0.264 319 Y C 0.925 176.949 175.900 0.207 0.000 1.087 319 Y CA -0.058 58.169 58.100 0.212 0.000 1.285 319 Y CB 1.154 39.748 38.460 0.224 0.000 1.200 319 Y HN 0.643 nan 8.280 nan 0.000 0.514 320 C N 2.262 121.702 119.300 0.233 0.000 3.027 320 C HA 0.579 5.040 4.460 0.002 0.000 0.350 320 C C 0.021 175.074 174.990 0.105 0.000 1.042 320 C CA -0.315 58.791 59.018 0.147 0.000 1.350 320 C CB -1.041 26.753 27.740 0.090 0.000 1.809 320 C HN 0.443 nan 8.230 nan 0.000 0.513 321 T N 1.245 115.879 114.554 0.133 0.000 2.889 321 T HA 0.717 5.068 4.350 0.002 0.000 0.278 321 T C 0.004 174.832 174.700 0.214 0.000 0.995 321 T CA -0.542 61.635 62.100 0.130 0.000 0.966 321 T CB 1.748 70.670 68.868 0.091 0.000 1.237 321 T HN 0.754 nan 8.240 nan 0.000 0.591 322 S N 0.728 116.536 115.700 0.181 0.000 2.216 322 S HA 0.495 4.966 4.470 0.002 0.000 0.156 322 S C 0.526 175.273 174.600 0.245 0.000 1.665 322 S CA -0.705 57.653 58.200 0.263 0.000 1.262 322 S CB -1.650 61.629 63.200 0.131 0.000 1.207 322 S HN 0.823 nan 8.310 nan 0.000 0.427 323 L N 1.283 122.608 121.223 0.170 0.000 5.518 323 L HA -0.319 4.022 4.340 0.002 0.000 0.053 323 L C 1.218 178.107 176.870 0.031 0.000 2.611 323 L CA 1.839 56.700 54.840 0.035 0.000 1.669 323 L CB -0.729 41.306 42.059 -0.039 0.000 2.768 323 L HN 0.635 nan 8.230 nan 0.000 0.930 324 D N 0.221 120.628 120.400 0.012 0.000 2.395 324 D HA 0.134 4.775 4.640 0.002 0.000 0.226 324 D C 0.581 176.884 176.300 0.005 0.000 1.146 324 D CA -0.091 53.909 54.000 -0.000 0.000 0.830 324 D CB -0.067 40.720 40.800 -0.022 0.000 0.958 324 D HN 0.480 nan 8.370 nan 0.000 0.501 325 M N 1.226 120.844 119.600 0.030 0.000 2.260 325 M HA 0.038 4.519 4.480 0.002 0.000 0.348 325 M C -0.653 175.669 176.300 0.036 0.000 1.342 325 M CA 0.479 55.796 55.300 0.028 0.000 1.040 325 M CB 0.477 33.114 32.600 0.062 0.000 1.810 325 M HN -0.223 nan 8.290 nan 0.000 0.453 326 T N 5.411 119.982 114.554 0.028 0.000 2.776 326 T HA 0.612 4.964 4.350 0.002 0.000 0.292 326 T C 0.211 174.954 174.700 0.071 0.000 0.921 326 T CA 0.162 62.287 62.100 0.042 0.000 1.038 326 T CB 0.017 68.895 68.868 0.016 0.000 0.910 326 T HN 0.937 nan 8.240 nan 0.000 0.536 327 G N 2.480 111.349 108.800 0.115 0.000 2.321 327 G HA2 0.577 4.539 3.960 0.002 0.000 0.296 327 G HA3 0.577 4.539 3.960 0.002 0.000 0.296 327 G C -1.905 173.153 174.900 0.264 0.000 1.287 327 G CA -0.914 44.284 45.100 0.164 0.000 0.846 327 G HN 0.671 nan 8.290 nan 0.000 0.508 328 F N -1.044 118.918 119.950 0.021 0.000 2.741 328 F HA 0.855 5.374 4.527 -0.013 0.000 0.311 328 F C -0.393 175.419 175.800 0.020 0.000 1.149 328 F CA -0.622 57.395 58.000 0.028 0.000 0.930 328 F CB 1.590 40.613 39.000 0.039 0.000 1.312 328 F HN 1.080 nan 8.300 nan 0.000 0.450 329 S N 1.328 117.045 115.700 0.029 0.000 2.568 329 S HA 0.847 5.318 4.470 0.002 0.000 0.293 329 S C -1.289 173.395 174.600 0.140 0.000 1.089 329 S CA -0.734 57.419 58.200 -0.078 0.000 0.945 329 S CB 1.895 65.062 63.200 -0.055 0.000 1.077 329 S HN 0.778 nan 8.310 nan 0.000 0.485 330 I N 1.838 122.459 120.570 0.084 0.000 2.404 330 I HA 0.421 4.592 4.170 0.002 0.000 0.293 330 I C -0.448 175.715 176.117 0.076 0.000 0.992 330 I CA -0.326 61.065 61.300 0.151 0.000 1.149 330 I CB 2.241 40.365 38.000 0.206 0.000 1.315 330 I HN 0.665 nan 8.210 nan 0.000 0.446 331 T N 7.229 121.829 114.554 0.077 0.000 2.812 331 T HA 0.592 4.943 4.350 0.002 0.000 0.282 331 T C -0.450 174.276 174.700 0.043 0.000 0.990 331 T CA -0.484 61.640 62.100 0.039 0.000 0.960 331 T CB 1.167 70.042 68.868 0.013 0.000 0.948 331 T HN 0.267 nan 8.240 nan 0.000 0.438 332 L N 4.028 125.281 121.223 0.049 0.000 2.343 332 L HA 0.596 4.937 4.340 0.002 0.000 0.278 332 L C -1.035 175.870 176.870 0.059 0.000 0.996 332 L CA -1.078 53.788 54.840 0.043 0.000 0.831 332 L CB 1.595 43.680 42.059 0.044 0.000 1.232 332 L HN 0.351 nan 8.230 nan 0.000 0.413 333 L N 4.682 125.901 121.223 -0.007 0.000 2.305 333 L HA 0.422 4.764 4.340 0.002 0.000 0.284 333 L C -0.018 176.838 176.870 -0.023 0.000 1.013 333 L CA -0.346 54.482 54.840 -0.019 0.000 0.819 333 L CB 1.375 43.382 42.059 -0.088 0.000 1.227 333 L HN 0.500 nan 8.230 nan 0.000 0.417 334 K N 4.973 125.386 120.400 0.021 0.000 2.350 334 K HA 0.586 4.907 4.320 0.002 0.000 0.279 334 K C -0.808 175.783 176.600 -0.015 0.000 1.027 334 K CA -0.378 55.913 56.287 0.007 0.000 0.969 334 K CB 0.836 33.357 32.500 0.034 0.000 0.954 334 K HN 0.597 nan 8.250 nan 0.000 0.474 335 V N -0.132 119.768 119.914 -0.023 0.000 3.141 335 V HA 0.655 4.776 4.120 0.002 0.000 0.312 335 V C -1.332 174.758 176.094 -0.007 0.000 1.157 335 V CA -0.873 61.414 62.300 -0.023 0.000 1.041 335 V CB 1.876 33.668 31.823 -0.051 0.000 1.071 335 V HN 1.043 nan 8.190 nan 0.000 0.441 336 D N -1.441 118.961 120.400 0.003 0.000 2.636 336 D HA 0.423 5.065 4.640 0.002 0.000 0.275 336 D C 0.226 176.537 176.300 0.019 0.000 1.130 336 D CA -0.448 53.558 54.000 0.009 0.000 1.031 336 D CB 0.790 41.597 40.800 0.011 0.000 1.451 336 D HN 0.365 nan 8.370 nan 0.000 0.505 337 D N -0.300 120.113 120.400 0.021 0.000 2.149 337 D HA -0.157 4.484 4.640 0.002 0.000 0.198 337 D C 1.614 177.938 176.300 0.040 0.000 0.990 337 D CA 1.298 55.315 54.000 0.029 0.000 0.839 337 D CB 0.085 40.900 40.800 0.025 0.000 0.948 337 D HN 0.582 nan 8.370 nan 0.000 0.460 338 E N 0.486 120.708 120.200 0.036 0.000 2.150 338 E HA -0.097 4.254 4.350 0.002 0.000 0.193 338 E C 1.940 178.574 176.600 0.057 0.000 0.985 338 E CA 0.807 57.232 56.400 0.042 0.000 0.814 338 E CB -0.887 28.832 29.700 0.032 0.000 0.752 338 E HN 0.206 nan 8.360 nan 0.000 0.466 339 T N 2.167 116.754 114.554 0.055 0.000 2.812 339 T HA 0.038 4.390 4.350 0.002 0.000 0.264 339 T C 2.147 176.920 174.700 0.121 0.000 1.042 339 T CA 0.563 62.708 62.100 0.074 0.000 1.140 339 T CB -0.212 68.681 68.868 0.043 0.000 0.870 339 T HN 0.054 nan 8.240 nan 0.000 0.445 340 L N 0.937 122.218 121.223 0.098 0.000 2.079 340 L HA -0.128 4.213 4.340 0.002 0.000 0.210 340 L C 3.007 179.986 176.870 0.181 0.000 1.081 340 L CA 1.189 56.113 54.840 0.139 0.000 0.752 340 L CB -0.661 41.445 42.059 0.079 0.000 0.896 340 L HN 0.249 nan 8.230 nan 0.000 0.433 341 A N 0.248 123.144 122.820 0.126 0.000 1.902 341 A HA -0.155 4.166 4.320 0.002 0.000 0.217 341 A C 2.231 179.892 177.584 0.129 0.000 1.181 341 A CA 1.412 53.515 52.037 0.110 0.000 0.623 341 A CB -0.679 18.365 19.000 0.074 0.000 0.818 341 A HN 0.362 nan 8.150 nan 0.000 0.443 342 L N -1.878 119.427 121.223 0.137 0.000 2.083 342 L HA -0.210 4.131 4.340 0.002 0.000 0.209 342 L C 2.599 179.600 176.870 0.219 0.000 1.083 342 L CA 1.399 56.324 54.840 0.142 0.000 0.752 342 L CB -0.574 41.559 42.059 0.124 0.000 0.899 342 L HN 0.740 nan 8.230 nan 0.000 0.433 343 W N 1.850 123.200 121.300 0.084 0.000 2.335 343 W HA -0.238 4.421 4.660 -0.001 0.000 0.311 343 W C 1.594 178.265 176.519 0.253 0.000 1.213 343 W CA 1.717 59.148 57.345 0.143 0.000 1.274 343 W CB -0.005 29.502 29.460 0.079 0.000 1.148 343 W HN 0.268 nan 8.180 nan 0.000 0.498 344 D N 0.496 121.038 120.400 0.237 0.000 2.363 344 D HA 0.062 4.703 4.640 0.002 0.000 0.220 344 D C 0.880 177.299 176.300 0.198 0.000 0.994 344 D CA 0.627 54.708 54.000 0.135 0.000 0.890 344 D CB -0.400 40.458 40.800 0.096 0.000 0.906 344 D HN -0.050 nan 8.370 nan 0.000 0.530 345 A N 1.714 124.620 122.820 0.143 0.000 2.425 345 A HA 0.331 4.653 4.320 0.002 0.000 0.242 345 A C -2.170 175.403 177.584 -0.017 0.000 1.077 345 A CA -0.966 51.111 52.037 0.067 0.000 0.781 345 A CB -0.133 18.882 19.000 0.025 0.000 1.020 345 A HN -0.096 nan 8.150 nan 0.000 0.494 346 P HA 0.156 nan 4.420 nan 0.000 0.264 346 P C -0.649 176.299 177.300 -0.587 0.000 1.179 346 P CA 0.392 63.325 63.100 -0.278 0.000 0.763 346 P CB 0.515 32.138 31.700 -0.129 0.000 0.806 347 V N 4.748 124.044 119.914 -1.029 0.000 2.686 347 V HA 0.378 4.500 4.120 0.002 0.000 0.306 347 V C -1.217 174.275 176.094 -1.004 0.000 1.065 347 V CA -0.474 61.258 62.300 -0.946 0.000 0.894 347 V CB 1.516 32.718 31.823 -1.034 0.000 1.004 347 V HN 0.537 nan 8.190 nan 0.000 0.424 348 H N 5.001 123.924 119.070 -0.244 0.000 2.541 348 H HA 0.473 5.030 4.556 0.002 0.000 0.246 348 H C -0.082 175.180 175.328 -0.109 0.000 1.341 348 H CA 0.044 56.000 56.048 -0.152 0.000 1.469 348 H CB 1.230 30.937 29.762 -0.092 0.000 1.472 348 H HN 0.816 nan 8.280 nan 0.000 0.503 349 T N -1.520 113.005 114.554 -0.048 0.000 2.916 349 T HA 0.289 4.640 4.350 0.002 0.000 0.292 349 T C -2.001 172.667 174.700 -0.053 0.000 1.064 349 T CA -2.287 59.787 62.100 -0.043 0.000 1.011 349 T CB 2.744 71.603 68.868 -0.015 0.000 1.152 349 T HN -0.080 nan 8.240 nan 0.000 0.510 350 P HA -0.052 nan 4.420 nan 0.000 0.216 350 P C 1.320 178.584 177.300 -0.061 0.000 1.150 350 P CA 1.603 64.602 63.100 -0.168 0.000 0.843 350 P CB -0.135 31.237 31.700 -0.547 0.000 0.787 351 A N -2.247 120.518 122.820 -0.092 0.000 2.115 351 A HA 0.209 4.531 4.320 0.002 0.000 0.211 351 A C 0.900 178.608 177.584 0.206 0.000 1.169 351 A CA 0.509 52.559 52.037 0.021 0.000 0.787 351 A CB -0.159 18.756 19.000 -0.142 0.000 0.858 351 A HN 0.106 nan 8.150 nan 0.000 0.474 352 L N -0.114 121.178 121.223 0.116 0.000 2.436 352 L HA 0.474 4.815 4.340 0.002 0.000 0.268 352 L C -1.312 175.424 176.870 -0.223 0.000 0.974 352 L CA -0.645 54.193 54.840 -0.003 0.000 0.826 352 L CB 2.231 44.211 42.059 -0.132 0.000 1.291 352 L HN 0.335 nan 8.230 nan 0.000 0.406 353 N N 3.249 121.833 118.700 -0.194 0.000 2.578 353 N HA 0.554 5.296 4.740 0.002 0.000 0.282 353 N C -1.843 173.696 175.510 0.047 0.000 1.119 353 N CA -0.492 52.457 53.050 -0.169 0.000 0.948 353 N CB 1.287 39.803 38.487 0.048 0.000 1.546 353 N HN 0.501 nan 8.380 nan 0.000 0.525 354 W N 3.170 124.383 121.300 -0.145 0.000 3.059 354 W HA 0.787 5.446 4.660 -0.001 0.000 0.329 354 W C 0.144 176.589 176.519 -0.123 0.000 1.246 354 W CA -0.361 56.927 57.345 -0.095 0.000 1.190 354 W CB -0.034 29.357 29.460 -0.114 0.000 1.423 354 W HN 0.773 nan 8.180 nan 0.000 0.571 355 G N 0.786 109.758 108.800 0.287 0.000 2.796 355 G HA2 0.379 4.340 3.960 0.002 0.000 0.226 355 G HA3 0.379 4.340 3.960 0.002 0.000 0.226 355 G C 0.294 175.336 174.900 0.238 0.000 1.381 355 G CA 1.780 47.001 45.100 0.201 0.000 0.867 355 G HN 2.893 nan 8.290 nan 0.000 0.552 356 K N 0.000 120.507 120.400 0.179 0.000 2.780 356 K HA 0.000 4.321 4.320 0.002 0.000 0.191 356 K CA 0.000 56.398 56.287 0.185 0.000 0.838 356 K CB 0.000 32.694 32.500 0.323 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543