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 1u0v_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSVSEIRKAQ RAEGPATILA IGTANPANCV EQSTYPDFYF KITNSEHKTE DATA SEQUENCE LKEKFQRMCD KSMIKRRYMY LTEEILKENP NVCEYMAPSL DARQAMLAME DATA SEQUENCE VPRLGKEAAV KAIKEWGQPK SKITHLIVCS TTTPDLPGAD YQLTKLLGLR DATA SEQUENCE PYVKRVGVFQ HGCFAGGTVL RLAKDLAENN KGARVLVVCS EVTAVTFRGP DATA SEQUENCE SDTHLDSLVG QALFGDGAAA LIVGSDPVPE IEKPIFEMVW TAQTIAPDSE DATA SEQUENCE GAIDGHLREA GLTFHLKGAV PDIVSKNITK ALVEAFEPLG ISDYNSIFWI DATA SEQUENCE AHPGGPAILD QVEQKLALKP EKMNATREVL SEYGNMSSAC VLFILDEMRK DATA SEQUENCE KSTQNGLKTT GEGLEWGVLF GFGPGLTIET VVLRSVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.094 176.094 0.000 0.000 1.182 2 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 3 S N 0.670 116.370 115.700 0.001 0.000 2.687 3 S HA 0.690 5.161 4.470 0.001 0.000 0.283 3 S C 0.842 175.443 174.600 0.002 0.000 1.170 3 S CA -0.041 58.160 58.200 0.002 0.000 1.008 3 S CB 1.609 64.810 63.200 0.002 0.000 1.026 3 S HN 1.501 nan 8.310 nan 0.000 0.541 4 V N 1.640 121.555 119.914 0.002 0.000 2.490 4 V HA -0.122 3.998 4.120 0.001 0.000 0.250 4 V C 2.859 178.955 176.094 0.004 0.000 1.061 4 V CA 2.163 64.465 62.300 0.003 0.000 1.064 4 V CB -1.171 30.654 31.823 0.003 0.000 0.670 4 V HN 1.018 nan 8.190 nan 0.000 0.461 5 S N -0.119 115.583 115.700 0.004 0.000 2.356 5 S HA -0.265 4.206 4.470 0.001 0.000 0.223 5 S C 2.067 176.669 174.600 0.004 0.000 1.032 5 S CA 2.049 60.251 58.200 0.004 0.000 1.005 5 S CB -0.201 63.001 63.200 0.004 0.000 0.867 5 S HN 0.651 nan 8.310 nan 0.000 0.449 6 E N 0.888 121.091 120.200 0.004 0.000 2.106 6 E HA -0.022 4.329 4.350 0.001 0.000 0.192 6 E C 1.814 178.417 176.600 0.005 0.000 0.984 6 E CA 1.275 57.677 56.400 0.004 0.000 0.806 6 E CB -0.383 29.318 29.700 0.003 0.000 0.750 6 E HN 0.678 nan 8.360 nan 0.000 0.458 7 I N -0.170 120.403 120.570 0.004 0.000 2.202 7 I HA -0.243 3.927 4.170 0.001 0.000 0.242 7 I C 2.529 178.651 176.117 0.007 0.000 1.091 7 I CA 1.207 62.510 61.300 0.005 0.000 1.368 7 I CB -0.239 37.763 38.000 0.004 0.000 1.058 7 I HN 0.064 nan 8.210 nan 0.000 0.410 8 R N 1.675 122.179 120.500 0.007 0.000 2.091 8 R HA -0.164 4.176 4.340 0.001 0.000 0.238 8 R C 2.140 178.446 176.300 0.009 0.000 1.136 8 R CA 1.656 57.762 56.100 0.009 0.000 0.959 8 R CB -0.232 30.072 30.300 0.008 0.000 0.856 8 R HN 0.210 nan 8.270 nan 0.000 0.437 9 K N -0.723 119.682 120.400 0.008 0.000 2.103 9 K HA -0.071 4.249 4.320 0.001 0.000 0.207 9 K C 1.716 178.322 176.600 0.010 0.000 1.048 9 K CA 1.422 57.714 56.287 0.008 0.000 0.930 9 K CB -0.070 32.435 32.500 0.007 0.000 0.716 9 K HN 0.281 nan 8.250 nan 0.000 0.444 10 A N 0.420 123.246 122.820 0.010 0.000 2.238 10 A HA -0.030 4.291 4.320 0.001 0.000 0.210 10 A C 1.794 179.387 177.584 0.014 0.000 1.179 10 A CA 0.356 52.399 52.037 0.011 0.000 0.827 10 A CB 0.040 19.045 19.000 0.009 0.000 0.856 10 A HN 0.248 nan 8.150 nan 0.000 0.488 11 Q N 0.198 120.007 119.800 0.015 0.000 2.297 11 Q HA 0.011 4.351 4.340 0.001 0.000 0.203 11 Q C 0.877 176.890 176.000 0.022 0.000 0.931 11 Q CA 0.013 55.828 55.803 0.019 0.000 0.885 11 Q CB 0.132 28.881 28.738 0.019 0.000 0.991 11 Q HN 0.789 nan 8.270 nan 0.000 0.498 12 R N -0.222 120.288 120.500 0.017 0.000 2.582 12 R HA 0.558 4.898 4.340 0.001 0.000 0.271 12 R C -0.415 175.895 176.300 0.015 0.000 1.078 12 R CA 0.026 56.135 56.100 0.015 0.000 1.127 12 R CB 0.684 30.991 30.300 0.011 0.000 1.038 12 R HN -0.037 nan 8.270 nan 0.000 0.500 13 A N 0.813 123.640 122.820 0.012 0.000 2.246 13 A HA 0.147 4.467 4.320 0.001 0.000 0.291 13 A C 0.631 178.222 177.584 0.012 0.000 1.103 13 A CA -0.222 51.822 52.037 0.012 0.000 0.844 13 A CB 0.776 19.780 19.000 0.006 0.000 1.136 13 A HN 1.042 nan 8.150 nan 0.000 0.500 14 E N -0.510 119.698 120.200 0.014 0.000 2.207 14 E HA 0.253 4.604 4.350 0.001 0.000 0.197 14 E C 1.044 177.654 176.600 0.017 0.000 0.914 14 E CA 0.539 56.949 56.400 0.015 0.000 0.914 14 E CB 0.116 29.826 29.700 0.016 0.000 0.893 14 E HN 0.796 nan 8.360 nan 0.000 0.479 15 G N 1.414 110.225 108.800 0.018 0.000 2.543 15 G HA2 0.375 4.336 3.960 0.001 0.000 0.290 15 G HA3 0.375 4.336 3.960 0.001 0.000 0.290 15 G C -2.418 172.494 174.900 0.021 0.000 1.310 15 G CA -1.087 44.027 45.100 0.022 0.000 1.025 15 G HN 0.155 nan 8.290 nan 0.000 0.502 16 P HA 0.326 nan 4.420 nan 0.000 0.275 16 P C -0.228 177.085 177.300 0.021 0.000 1.228 16 P CA -0.065 63.054 63.100 0.032 0.000 0.786 16 P CB 1.119 32.852 31.700 0.055 0.000 0.927 17 A N 3.043 125.868 122.820 0.008 0.000 2.520 17 A HA 0.395 4.715 4.320 0.001 0.000 0.245 17 A C 0.311 177.902 177.584 0.011 0.000 1.072 17 A CA 0.569 52.601 52.037 -0.008 0.000 0.761 17 A CB -0.663 18.319 19.000 -0.030 0.000 1.004 17 A HN 0.551 nan 8.150 nan 0.000 0.499 18 T N 2.806 117.362 114.554 0.003 0.000 2.876 18 T HA 0.492 4.842 4.350 0.001 0.000 0.289 18 T C -0.125 174.576 174.700 0.001 0.000 1.014 18 T CA -0.265 61.847 62.100 0.021 0.000 0.986 18 T CB 1.101 69.981 68.868 0.021 0.000 1.021 18 T HN 0.465 nan 8.240 nan 0.000 0.458 19 I N 3.324 123.915 120.570 0.035 0.000 2.396 19 I HA 0.185 4.356 4.170 0.001 0.000 0.289 19 I C 0.758 176.868 176.117 -0.012 0.000 1.056 19 I CA -0.154 61.155 61.300 0.016 0.000 1.365 19 I CB 0.778 38.841 38.000 0.105 0.000 1.407 19 I HN 0.563 nan 8.210 nan 0.000 0.509 20 L N 6.436 127.621 121.223 -0.064 0.000 2.638 20 L HA 0.495 4.835 4.340 0.001 0.000 0.232 20 L C 0.577 177.435 176.870 -0.020 0.000 1.099 20 L CA 0.051 54.867 54.840 -0.039 0.000 0.883 20 L CB 0.114 42.145 42.059 -0.048 0.000 1.136 20 L HN 0.731 nan 8.230 nan 0.000 0.492 21 A N 0.532 123.317 122.820 -0.058 0.000 2.599 21 A HA 0.748 5.069 4.320 0.001 0.000 0.294 21 A C -1.517 176.036 177.584 -0.051 0.000 1.055 21 A CA -0.362 51.657 52.037 -0.029 0.000 0.683 21 A CB 1.224 20.229 19.000 0.008 0.000 1.278 21 A HN 0.019 nan 8.150 nan 0.000 0.412 22 I N 0.770 121.314 120.570 -0.042 0.000 2.607 22 I HA 0.659 4.830 4.170 0.001 0.000 0.290 22 I C 0.294 176.353 176.117 -0.096 0.000 1.129 22 I CA -0.563 60.695 61.300 -0.069 0.000 1.042 22 I CB 2.650 40.623 38.000 -0.046 0.000 1.242 22 I HN 0.927 nan 8.210 nan 0.000 0.421 23 G N 2.586 111.304 108.800 -0.137 0.000 2.620 23 G HA2 0.774 4.735 3.960 0.001 0.000 0.301 23 G HA3 0.774 4.735 3.960 0.001 0.000 0.301 23 G C -0.985 173.756 174.900 -0.265 0.000 1.347 23 G CA -0.512 44.492 45.100 -0.160 0.000 0.971 23 G HN 0.599 nan 8.290 nan 0.000 0.488 24 T N -2.058 112.299 114.554 -0.328 0.000 2.901 24 T HA 0.906 5.256 4.350 0.001 0.000 0.293 24 T C -0.423 174.123 174.700 -0.256 0.000 1.084 24 T CA -0.346 61.455 62.100 -0.498 0.000 1.008 24 T CB 2.116 70.289 68.868 -1.159 0.000 1.170 24 T HN 2.018 nan 8.240 nan 0.000 0.509 25 A N 1.400 124.134 122.820 -0.143 0.000 2.604 25 A HA 0.842 5.162 4.320 0.001 0.000 0.295 25 A C -1.506 176.110 177.584 0.052 0.000 1.067 25 A CA -1.103 50.914 52.037 -0.033 0.000 0.683 25 A CB 1.338 20.323 19.000 -0.026 0.000 1.281 25 A HN 0.944 nan 8.150 nan 0.000 0.407 26 N N 0.328 119.026 118.700 -0.002 0.000 2.416 26 N HA 0.696 5.437 4.740 0.001 0.000 0.276 26 N C -3.145 172.392 175.510 0.045 0.000 1.261 26 N CA -1.219 51.831 53.050 -0.000 0.000 0.790 26 N CB 1.784 40.139 38.487 -0.220 0.000 1.554 26 N HN 0.396 nan 8.380 nan 0.000 0.481 27 P HA 0.086 nan 4.420 nan 0.000 0.268 27 P C -0.006 177.426 177.300 0.221 0.000 1.208 27 P CA -0.161 63.056 63.100 0.194 0.000 0.777 27 P CB 0.567 32.418 31.700 0.252 0.000 0.875 28 A N 2.123 125.049 122.820 0.176 0.000 2.015 28 A HA -0.136 4.184 4.320 0.001 0.000 0.219 28 A C 1.176 178.882 177.584 0.203 0.000 1.163 28 A CA 1.044 53.184 52.037 0.171 0.000 0.646 28 A CB -1.066 18.000 19.000 0.110 0.000 0.806 28 A HN 0.642 nan 8.150 nan 0.000 0.448 29 N N 0.067 118.870 118.700 0.172 0.000 2.399 29 N HA 0.161 4.901 4.740 0.001 0.000 0.259 29 N C -0.689 174.856 175.510 0.059 0.000 1.160 29 N CA -0.113 52.994 53.050 0.095 0.000 0.946 29 N CB 0.065 38.579 38.487 0.045 0.000 1.156 29 N HN 0.285 nan 8.380 nan 0.000 0.489 30 C N 4.824 124.103 119.300 -0.036 0.000 2.347 30 C HA 0.574 5.034 4.460 0.001 0.000 0.353 30 C C -0.336 174.484 174.990 -0.284 0.000 1.273 30 C CA -0.543 58.273 59.018 -0.338 0.000 1.861 30 C CB -0.903 26.671 27.740 -0.276 0.000 2.420 30 C HN 0.488 nan 8.230 nan 0.000 0.542 31 V N 7.616 127.324 119.914 -0.343 0.000 2.334 31 V HA 0.357 4.478 4.120 0.001 0.000 0.281 31 V C -0.031 175.928 176.094 -0.225 0.000 1.016 31 V CA -0.393 61.761 62.300 -0.243 0.000 0.832 31 V CB 1.174 32.878 31.823 -0.199 0.000 0.999 31 V HN 0.791 nan 8.190 nan 0.000 0.439 32 E N 2.908 123.018 120.200 -0.149 0.000 2.360 32 E HA 0.057 4.408 4.350 0.001 0.000 0.269 32 E C 0.678 177.252 176.600 -0.044 0.000 1.022 32 E CA 0.012 56.350 56.400 -0.103 0.000 0.887 32 E CB 1.609 31.270 29.700 -0.065 0.000 0.990 32 E HN 0.676 nan 8.360 nan 0.000 0.426 33 Q N 2.363 122.123 119.800 -0.066 0.000 2.123 33 Q HA -0.135 4.205 4.340 0.001 0.000 0.199 33 Q C 1.819 177.836 176.000 0.028 0.000 0.966 33 Q CA 1.851 57.635 55.803 -0.033 0.000 0.845 33 Q CB -0.080 28.605 28.738 -0.089 0.000 0.907 33 Q HN 0.592 nan 8.270 nan 0.000 0.439 34 S N -1.108 114.594 115.700 0.003 0.000 2.402 34 S HA -0.170 4.300 4.470 0.001 0.000 0.233 34 S C 1.758 176.389 174.600 0.051 0.000 1.030 34 S CA 1.565 59.772 58.200 0.011 0.000 1.003 34 S CB -0.866 62.331 63.200 -0.004 0.000 0.813 34 S HN 0.550 nan 8.310 nan 0.000 0.477 35 T N -3.461 111.146 114.554 0.088 0.000 3.092 35 T HA 0.280 4.631 4.350 0.001 0.000 0.258 35 T C 1.089 175.933 174.700 0.241 0.000 1.031 35 T CA -0.347 61.830 62.100 0.127 0.000 0.925 35 T CB -0.462 68.461 68.868 0.092 0.000 1.036 35 T HN 0.303 nan 8.240 nan 0.000 0.544 36 Y N 3.334 123.717 120.300 0.139 0.000 2.181 36 Y HA 0.103 4.653 4.550 0.001 0.000 0.288 36 Y C -1.066 175.113 175.900 0.465 0.000 1.146 36 Y CA 0.742 59.015 58.100 0.288 0.000 1.164 36 Y CB -1.158 37.431 38.460 0.216 0.000 0.982 36 Y HN 0.220 nan 8.280 nan 0.000 0.515 37 P HA -0.170 nan 4.420 nan 0.000 0.215 37 P C 1.314 178.813 177.300 0.332 0.000 1.157 37 P CA 2.353 65.720 63.100 0.446 0.000 0.874 37 P CB 0.023 31.864 31.700 0.235 0.000 0.790 38 D N -1.818 118.712 120.400 0.217 0.000 2.117 38 D HA -0.153 4.488 4.640 0.001 0.000 0.197 38 D C 1.745 178.170 176.300 0.208 0.000 0.987 38 D CA 0.972 55.077 54.000 0.174 0.000 0.829 38 D CB -0.816 40.067 40.800 0.138 0.000 0.961 38 D HN 0.121 nan 8.370 nan 0.000 0.460 39 F N 0.589 120.588 119.950 0.082 0.000 2.113 39 F HA -0.229 4.298 4.527 0.001 0.000 0.297 39 F C 2.315 178.124 175.800 0.014 0.000 1.103 39 F CA 1.046 59.077 58.000 0.051 0.000 1.248 39 F CB -0.609 38.440 39.000 0.082 0.000 0.999 39 F HN -0.085 nan 8.300 nan 0.000 0.475 40 Y N -0.251 119.884 120.300 -0.274 0.000 2.145 40 Y HA -0.241 4.309 4.550 0.001 0.000 0.286 40 Y C 1.976 177.696 175.900 -0.300 0.000 1.145 40 Y CA 1.849 59.707 58.100 -0.404 0.000 1.148 40 Y CB -1.007 37.130 38.460 -0.539 0.000 0.981 40 Y HN 0.073 nan 8.280 nan 0.000 0.507 41 F N 0.545 120.305 119.950 -0.317 0.000 2.407 41 F HA -0.035 4.492 4.527 0.001 0.000 0.299 41 F C 2.425 178.052 175.800 -0.289 0.000 1.097 41 F CA 1.443 59.228 58.000 -0.359 0.000 1.422 41 F CB -0.356 38.539 39.000 -0.175 0.000 1.067 41 F HN 0.036 nan 8.300 nan 0.000 0.539 42 K N 0.279 120.610 120.400 -0.116 0.000 2.044 42 K HA -0.106 4.214 4.320 0.001 0.000 0.204 42 K C 2.105 178.572 176.600 -0.223 0.000 1.045 42 K CA 0.998 57.209 56.287 -0.126 0.000 0.951 42 K CB -0.387 32.062 32.500 -0.086 0.000 0.738 42 K HN 0.146 nan 8.250 nan 0.000 0.443 43 I N 1.962 122.308 120.570 -0.373 0.000 2.567 43 I HA -0.183 3.987 4.170 0.001 0.000 0.257 43 I C 1.655 177.617 176.117 -0.259 0.000 1.184 43 I CA 1.626 62.718 61.300 -0.346 0.000 1.451 43 I CB -0.187 37.508 38.000 -0.509 0.000 1.089 43 I HN 0.364 nan 8.210 nan 0.000 0.441 44 T N -2.597 111.741 114.554 -0.359 0.000 3.122 44 T HA 0.133 4.483 4.350 0.001 0.000 0.250 44 T C 0.666 175.211 174.700 -0.258 0.000 1.067 44 T CA -0.067 61.826 62.100 -0.346 0.000 0.966 44 T CB -0.560 67.919 68.868 -0.649 0.000 1.002 44 T HN 0.370 nan 8.240 nan 0.000 0.542 45 N N 1.200 119.786 118.700 -0.190 0.000 2.714 45 N HA -0.134 4.606 4.740 0.001 0.000 0.253 45 N C -0.221 175.268 175.510 -0.036 0.000 1.024 45 N CA 0.924 53.928 53.050 -0.077 0.000 0.726 45 N CB -1.734 36.730 38.487 -0.038 0.000 0.908 45 N HN 0.538 nan 8.380 nan 0.000 0.542 46 S N -0.831 114.781 115.700 -0.146 0.000 2.741 46 S HA 0.115 4.586 4.470 0.001 0.000 0.247 46 S C 1.152 175.709 174.600 -0.071 0.000 1.050 46 S CA -0.628 57.425 58.200 -0.244 0.000 1.025 46 S CB 0.657 63.555 63.200 -0.503 0.000 0.897 46 S HN 0.301 nan 8.310 nan 0.000 0.508 47 E N 1.600 121.846 120.200 0.078 0.000 2.401 47 E HA -0.158 4.193 4.350 0.001 0.000 0.199 47 E C 1.454 178.104 176.600 0.083 0.000 1.023 47 E CA 0.832 57.302 56.400 0.117 0.000 0.859 47 E CB -0.140 29.619 29.700 0.099 0.000 0.780 47 E HN 0.732 nan 8.360 nan 0.000 0.523 48 H N 0.084 119.186 119.070 0.053 0.000 2.551 48 H HA 0.146 4.702 4.556 0.001 0.000 0.266 48 H C 0.331 175.685 175.328 0.042 0.000 0.977 48 H CA 0.222 56.289 56.048 0.031 0.000 1.163 48 H CB -0.116 29.654 29.762 0.014 0.000 1.381 48 H HN -0.069 nan 8.280 nan 0.000 0.581 49 K N 2.684 122.939 120.400 -0.241 0.000 2.758 49 K HA 0.054 4.375 4.320 0.001 0.000 0.250 49 K C 1.032 177.613 176.600 -0.031 0.000 1.268 49 K CA 0.294 56.519 56.287 -0.102 0.000 1.228 49 K CB 0.414 32.871 32.500 -0.071 0.000 1.715 49 K HN 0.349 nan 8.250 nan 0.000 0.334 50 T N -1.894 112.637 114.554 -0.038 0.000 2.665 50 T HA -0.272 4.079 4.350 0.001 0.000 0.268 50 T C 1.829 176.482 174.700 -0.078 0.000 1.035 50 T CA 1.536 63.597 62.100 -0.066 0.000 1.151 50 T CB -0.033 68.816 68.868 -0.031 0.000 0.862 50 T HN 0.368 nan 8.240 nan 0.000 0.438 51 E N 1.156 121.333 120.200 -0.039 0.000 2.072 51 E HA -0.030 4.320 4.350 0.001 0.000 0.191 51 E C 2.039 178.627 176.600 -0.021 0.000 0.985 51 E CA 0.765 57.148 56.400 -0.029 0.000 0.801 51 E CB -0.839 28.854 29.700 -0.011 0.000 0.750 51 E HN 0.446 nan 8.360 nan 0.000 0.452 52 L N 1.203 122.432 121.223 0.010 0.000 2.042 52 L HA -0.116 4.225 4.340 0.001 0.000 0.210 52 L C 2.310 179.208 176.870 0.047 0.000 1.076 52 L CA 2.100 56.991 54.840 0.085 0.000 0.749 52 L CB -0.616 41.544 42.059 0.167 0.000 0.893 52 L HN 0.147 nan 8.230 nan 0.000 0.432 53 K N -0.607 119.636 120.400 -0.262 0.000 2.147 53 K HA -0.189 4.131 4.320 0.001 0.000 0.205 53 K C 1.869 178.304 176.600 -0.275 0.000 1.049 53 K CA 1.593 57.412 56.287 -0.780 0.000 0.936 53 K CB -0.053 31.816 32.500 -1.052 0.000 0.722 53 K HN 0.514 nan 8.250 nan 0.000 0.446 54 E N 0.475 120.586 120.200 -0.148 0.000 2.077 54 E HA -0.184 4.167 4.350 0.001 0.000 0.193 54 E C 1.979 178.566 176.600 -0.021 0.000 0.989 54 E CA 1.175 57.530 56.400 -0.075 0.000 0.800 54 E CB 0.047 29.714 29.700 -0.054 0.000 0.746 54 E HN 0.283 nan 8.360 nan 0.000 0.452 55 K N 0.236 120.648 120.400 0.020 0.000 2.057 55 K HA -0.156 4.164 4.320 0.001 0.000 0.207 55 K C 2.013 178.682 176.600 0.116 0.000 1.049 55 K CA 1.113 57.436 56.287 0.060 0.000 0.931 55 K CB -0.238 32.312 32.500 0.083 0.000 0.714 55 K HN 0.053 nan 8.250 nan 0.000 0.440 56 F N 2.275 122.231 119.950 0.010 0.000 2.186 56 F HA -0.186 4.341 4.527 0.000 0.000 0.299 56 F C 2.526 178.339 175.800 0.023 0.000 1.090 56 F CA 1.383 59.420 58.000 0.062 0.000 1.307 56 F CB -0.217 38.919 39.000 0.226 0.000 1.019 56 F HN -0.010 nan 8.300 nan 0.000 0.489 57 Q N 0.647 120.425 119.800 -0.036 0.000 2.084 57 Q HA -0.165 4.175 4.340 0.001 0.000 0.202 57 Q C 2.306 178.227 176.000 -0.133 0.000 0.978 57 Q CA 1.799 57.535 55.803 -0.111 0.000 0.844 57 Q CB -0.249 28.450 28.738 -0.065 0.000 0.898 57 Q HN 0.346 nan 8.270 nan 0.000 0.426 58 R N -0.764 119.683 120.500 -0.089 0.000 2.075 58 R HA -0.061 4.280 4.340 0.001 0.000 0.232 58 R C 2.425 178.659 176.300 -0.110 0.000 1.126 58 R CA 1.660 57.712 56.100 -0.079 0.000 0.963 58 R CB -0.321 29.952 30.300 -0.045 0.000 0.858 58 R HN 0.390 nan 8.270 nan 0.000 0.435 59 M N -0.143 119.373 119.600 -0.139 0.000 2.080 59 M HA -0.229 4.251 4.480 0.001 0.000 0.260 59 M C 2.536 178.694 176.300 -0.237 0.000 1.068 59 M CA 1.506 56.706 55.300 -0.168 0.000 1.109 59 M CB -0.400 32.105 32.600 -0.158 0.000 1.342 59 M HN 0.255 nan 8.290 nan 0.000 0.405 60 C N 0.475 119.558 119.300 -0.363 0.000 2.440 60 C HA -0.124 4.336 4.460 0.001 0.000 0.278 60 C C 2.189 177.077 174.990 -0.171 0.000 1.295 60 C CA 0.711 59.546 59.018 -0.305 0.000 1.738 60 C CB -1.049 26.475 27.740 -0.360 0.000 1.987 60 C HN 0.535 nan 8.230 nan 0.000 0.492 61 D N 0.776 121.092 120.400 -0.140 0.000 2.218 61 D HA -0.083 4.557 4.640 0.001 0.000 0.204 61 D C 1.768 178.020 176.300 -0.080 0.000 0.976 61 D CA 1.121 55.066 54.000 -0.092 0.000 0.853 61 D CB -0.300 40.456 40.800 -0.074 0.000 0.939 61 D HN 0.587 nan 8.370 nan 0.000 0.481 62 K N 0.159 120.507 120.400 -0.087 0.000 2.373 62 K HA 0.117 4.438 4.320 0.001 0.000 0.202 62 K C 1.593 178.150 176.600 -0.072 0.000 1.025 62 K CA -0.000 56.245 56.287 -0.070 0.000 1.115 62 K CB 0.710 33.174 32.500 -0.061 0.000 0.858 62 K HN -0.004 nan 8.250 nan 0.000 0.525 63 S N 0.717 116.363 115.700 -0.090 0.000 2.461 63 S HA -0.069 4.401 4.470 0.001 0.000 0.228 63 S C 1.192 175.752 174.600 -0.068 0.000 1.005 63 S CA 0.208 58.356 58.200 -0.087 0.000 0.942 63 S CB -0.183 62.948 63.200 -0.115 0.000 0.776 63 S HN 0.265 nan 8.310 nan 0.000 0.514 64 M N -0.488 119.074 119.600 -0.063 0.000 2.818 64 M HA -0.100 4.380 4.480 0.001 0.000 0.204 64 M C -0.667 175.602 176.300 -0.052 0.000 0.552 64 M CA 0.533 55.803 55.300 -0.050 0.000 0.687 64 M CB -2.558 30.019 32.600 -0.038 0.000 2.512 64 M HN 0.478 nan 8.290 nan 0.000 0.563 65 I N -0.220 120.310 120.570 -0.067 0.000 2.378 65 I HA 0.185 4.355 4.170 0.001 0.000 0.291 65 I C 1.320 177.386 176.117 -0.086 0.000 0.992 65 I CA -0.454 60.801 61.300 -0.075 0.000 1.154 65 I CB 1.785 39.733 38.000 -0.087 0.000 1.315 65 I HN 0.146 nan 8.210 nan 0.000 0.448 66 K N 5.500 125.847 120.400 -0.090 0.000 2.202 66 K HA 0.171 4.492 4.320 0.001 0.000 0.201 66 K C 0.170 176.697 176.600 -0.122 0.000 1.051 66 K CA 0.590 56.821 56.287 -0.093 0.000 0.977 66 K CB 0.405 32.855 32.500 -0.084 0.000 0.792 66 K HN 0.609 nan 8.250 nan 0.000 0.469 67 R N -0.349 120.057 120.500 -0.156 0.000 2.728 67 R HA 0.432 4.773 4.340 0.001 0.000 0.274 67 R C -1.409 174.743 176.300 -0.246 0.000 1.032 67 R CA -1.004 54.963 56.100 -0.222 0.000 0.866 67 R CB 1.281 31.423 30.300 -0.265 0.000 1.263 67 R HN -0.151 nan 8.270 nan 0.000 0.475 68 R N 0.218 120.521 120.500 -0.328 0.000 2.799 68 R HA 0.458 4.799 4.340 0.001 0.000 0.270 68 R C -1.491 174.557 176.300 -0.421 0.000 1.010 68 R CA -0.957 55.009 56.100 -0.224 0.000 0.916 68 R CB 1.939 32.167 30.300 -0.121 0.000 1.228 68 R HN 0.494 nan 8.270 nan 0.000 0.469 69 Y N 0.874 121.209 120.300 0.059 0.000 2.364 69 Y HA 0.529 5.079 4.550 0.001 0.000 0.340 69 Y C 0.029 175.985 175.900 0.093 0.000 0.975 69 Y CA -0.606 57.542 58.100 0.080 0.000 1.089 69 Y CB 1.801 40.338 38.460 0.128 0.000 1.192 69 Y HN 0.189 nan 8.280 nan 0.000 0.454 70 M N 2.806 122.517 119.600 0.185 0.000 2.327 70 M HA 0.192 4.673 4.480 0.001 0.000 0.298 70 M C -0.060 176.350 176.300 0.184 0.000 1.065 70 M CA -0.847 54.564 55.300 0.186 0.000 0.916 70 M CB 1.973 34.662 32.600 0.148 0.000 1.630 70 M HN 0.845 nan 8.290 nan 0.000 0.442 71 Y N 3.405 123.767 120.300 0.103 0.000 2.242 71 Y HA 0.120 4.670 4.550 0.001 0.000 0.291 71 Y C 0.197 176.129 175.900 0.054 0.000 1.137 71 Y CA 1.242 59.389 58.100 0.077 0.000 1.181 71 Y CB 0.268 38.769 38.460 0.068 0.000 0.989 71 Y HN 0.535 nan 8.280 nan 0.000 0.527 72 L N 2.957 124.138 121.223 -0.070 0.000 2.477 72 L HA 0.125 4.466 4.340 0.001 0.000 0.272 72 L C 0.508 177.291 176.870 -0.145 0.000 1.157 72 L CA 0.335 55.053 54.840 -0.204 0.000 0.889 72 L CB 0.194 42.167 42.059 -0.142 0.000 1.158 72 L HN 0.305 nan 8.230 nan 0.000 0.473 73 T N -1.789 112.656 114.554 -0.181 0.000 2.940 73 T HA 0.206 4.557 4.350 0.001 0.000 0.288 73 T C 0.731 175.434 174.700 0.005 0.000 1.045 73 T CA -0.817 61.254 62.100 -0.048 0.000 1.018 73 T CB 1.858 70.678 68.868 -0.079 0.000 1.151 73 T HN 0.641 nan 8.240 nan 0.000 0.529 74 E N 0.254 120.531 120.200 0.129 0.000 2.110 74 E HA -0.217 4.133 4.350 0.001 0.000 0.193 74 E C 1.475 178.084 176.600 0.014 0.000 0.988 74 E CA 1.611 58.080 56.400 0.114 0.000 0.804 74 E CB -0.096 29.739 29.700 0.226 0.000 0.745 74 E HN 0.759 nan 8.360 nan 0.000 0.458 75 E N 0.646 120.847 120.200 0.002 0.000 2.072 75 E HA -0.139 4.212 4.350 0.001 0.000 0.191 75 E C 2.059 178.633 176.600 -0.043 0.000 0.985 75 E CA 1.265 57.654 56.400 -0.018 0.000 0.801 75 E CB -0.165 29.524 29.700 -0.018 0.000 0.750 75 E HN 0.387 nan 8.360 nan 0.000 0.452 76 I N 0.501 121.023 120.570 -0.079 0.000 2.202 76 I HA -0.242 3.929 4.170 0.001 0.000 0.242 76 I C 2.165 178.234 176.117 -0.080 0.000 1.091 76 I CA 0.947 62.190 61.300 -0.095 0.000 1.368 76 I CB -0.243 37.649 38.000 -0.179 0.000 1.058 76 I HN 0.090 nan 8.210 nan 0.000 0.410 77 L N 0.596 121.755 121.223 -0.106 0.000 2.079 77 L HA -0.233 4.108 4.340 0.001 0.000 0.210 77 L C 2.485 179.317 176.870 -0.064 0.000 1.081 77 L CA 1.465 56.239 54.840 -0.111 0.000 0.752 77 L CB -0.571 41.387 42.059 -0.168 0.000 0.896 77 L HN 0.215 nan 8.230 nan 0.000 0.433 78 K N 0.036 120.405 120.400 -0.051 0.000 2.283 78 K HA -0.149 4.171 4.320 0.001 0.000 0.202 78 K C 1.625 178.211 176.600 -0.024 0.000 1.048 78 K CA 1.031 57.297 56.287 -0.035 0.000 0.948 78 K CB -0.026 32.458 32.500 -0.026 0.000 0.742 78 K HN 0.475 nan 8.250 nan 0.000 0.458 79 E N 0.388 120.574 120.200 -0.023 0.000 2.442 79 E HA 0.024 4.375 4.350 0.001 0.000 0.195 79 E C 0.046 176.642 176.600 -0.007 0.000 1.030 79 E CA 0.177 56.569 56.400 -0.012 0.000 0.869 79 E CB 0.274 29.968 29.700 -0.010 0.000 0.857 79 E HN 0.205 nan 8.360 nan 0.000 0.505 80 N N 1.724 120.418 118.700 -0.010 0.000 2.904 80 N HA 0.095 4.835 4.740 0.001 0.000 0.257 80 N C -2.134 173.379 175.510 0.004 0.000 1.363 80 N CA -0.988 52.063 53.050 0.002 0.000 0.856 80 N CB 1.349 39.841 38.487 0.009 0.000 1.166 80 N HN 0.032 nan 8.380 nan 0.000 0.499 81 P HA -0.180 nan 4.420 nan 0.000 0.216 81 P C 0.707 178.012 177.300 0.009 0.000 1.150 81 P CA 1.359 64.460 63.100 0.000 0.000 0.843 81 P CB 0.439 32.136 31.700 -0.004 0.000 0.787 82 N N -0.643 118.065 118.700 0.012 0.000 2.396 82 N HA -0.042 4.698 4.740 0.001 0.000 0.180 82 N C 1.588 177.117 175.510 0.033 0.000 1.028 82 N CA 0.126 53.184 53.050 0.014 0.000 0.893 82 N CB -0.111 38.380 38.487 0.007 0.000 0.967 82 N HN -0.015 nan 8.380 nan 0.000 0.440 83 V N 0.192 120.139 119.914 0.055 0.000 2.809 83 V HA -0.174 3.947 4.120 0.001 0.000 0.256 83 V C 1.883 178.090 176.094 0.188 0.000 1.080 83 V CA 1.039 63.407 62.300 0.114 0.000 1.102 83 V CB -0.245 31.641 31.823 0.106 0.000 0.705 83 V HN 0.487 nan 8.190 nan 0.000 0.475 84 C N -0.670 118.702 119.300 0.120 0.000 2.539 84 C HA 0.120 4.580 4.460 0.001 0.000 0.268 84 C C 1.184 176.191 174.990 0.027 0.000 1.395 84 C CA -0.484 58.605 59.018 0.117 0.000 1.757 84 C CB -0.891 26.869 27.740 0.033 0.000 1.851 84 C HN 0.470 nan 8.230 nan 0.000 0.545 85 E N -0.240 119.973 120.200 0.023 0.000 2.314 85 E HA 0.080 4.430 4.350 0.001 0.000 0.262 85 E C 0.340 176.950 176.600 0.016 0.000 1.093 85 E CA -0.336 56.069 56.400 0.009 0.000 0.908 85 E CB 0.384 30.088 29.700 0.008 0.000 1.091 85 E HN 0.415 nan 8.360 nan 0.000 0.425 86 Y N 1.484 121.736 120.300 -0.080 0.000 2.200 86 Y HA -0.083 4.467 4.550 0.001 0.000 0.290 86 Y C 0.972 176.824 175.900 -0.079 0.000 1.137 86 Y CA 1.411 59.453 58.100 -0.098 0.000 1.163 86 Y CB 0.317 38.714 38.460 -0.106 0.000 0.988 86 Y HN 0.400 nan 8.280 nan 0.000 0.518 87 M N 0.586 120.030 119.600 -0.260 0.000 2.151 87 M HA 0.563 5.043 4.480 0.001 0.000 0.229 87 M C -1.436 174.793 176.300 -0.119 0.000 1.029 87 M CA -0.149 54.965 55.300 -0.310 0.000 0.765 87 M CB 0.888 33.258 32.600 -0.383 0.000 1.969 87 M HN 0.166 nan 8.290 nan 0.000 0.352 88 A N 2.412 125.183 122.820 -0.082 0.000 2.384 88 A HA 1.032 5.353 4.320 0.001 0.000 0.312 88 A C -2.851 174.712 177.584 -0.035 0.000 1.113 88 A CA -1.742 50.272 52.037 -0.039 0.000 0.779 88 A CB 0.836 19.826 19.000 -0.017 0.000 1.307 88 A HN 0.447 nan 8.150 nan 0.000 0.436 89 P HA 0.051 nan 4.420 nan 0.000 0.256 89 P C 0.309 177.602 177.300 -0.010 0.000 1.189 89 P CA 1.007 64.096 63.100 -0.018 0.000 0.808 89 P CB 0.394 32.086 31.700 -0.013 0.000 0.793 90 S N 1.343 117.037 115.700 -0.009 0.000 2.874 90 S HA 0.039 4.510 4.470 0.001 0.000 0.257 90 S C 1.011 175.615 174.600 0.007 0.000 0.975 90 S CA -0.369 57.833 58.200 0.004 0.000 1.326 90 S CB -0.791 62.419 63.200 0.016 0.000 1.215 90 S HN 0.212 nan 8.310 nan 0.000 0.679 91 L N 3.046 124.267 121.223 -0.004 0.000 2.012 91 L HA -0.001 4.339 4.340 0.001 0.000 0.210 91 L C 1.635 178.503 176.870 -0.003 0.000 1.073 91 L CA 2.336 57.173 54.840 -0.006 0.000 0.748 91 L CB -0.785 41.265 42.059 -0.016 0.000 0.891 91 L HN 0.151 nan 8.230 nan 0.000 0.431 92 D N 0.046 120.443 120.400 -0.004 0.000 2.133 92 D HA -0.211 4.430 4.640 0.001 0.000 0.195 92 D C 2.182 178.485 176.300 0.004 0.000 0.997 92 D CA 1.651 55.649 54.000 -0.004 0.000 0.840 92 D CB -0.319 40.479 40.800 -0.004 0.000 0.947 92 D HN 0.549 nan 8.370 nan 0.000 0.452 93 A N 0.676 123.504 122.820 0.013 0.000 1.898 93 A HA -0.134 4.186 4.320 0.001 0.000 0.216 93 A C 2.167 179.772 177.584 0.035 0.000 1.181 93 A CA 1.097 53.148 52.037 0.025 0.000 0.620 93 A CB -0.343 18.674 19.000 0.028 0.000 0.819 93 A HN 0.116 nan 8.150 nan 0.000 0.442 94 R N -0.628 119.893 120.500 0.034 0.000 2.092 94 R HA -0.101 4.240 4.340 0.001 0.000 0.231 94 R C 2.316 178.625 176.300 0.014 0.000 1.119 94 R CA 1.283 57.408 56.100 0.042 0.000 0.970 94 R CB -0.234 30.091 30.300 0.043 0.000 0.864 94 R HN 0.507 nan 8.270 nan 0.000 0.440 95 Q N 0.336 120.135 119.800 -0.002 0.000 2.084 95 Q HA -0.089 4.252 4.340 0.001 0.000 0.202 95 Q C 2.201 178.187 176.000 -0.023 0.000 0.978 95 Q CA 1.769 57.559 55.803 -0.022 0.000 0.844 95 Q CB -0.302 28.420 28.738 -0.027 0.000 0.898 95 Q HN 0.362 nan 8.270 nan 0.000 0.426 96 A N 0.553 123.369 122.820 -0.005 0.000 1.969 96 A HA -0.137 4.183 4.320 0.001 0.000 0.218 96 A C 2.169 179.751 177.584 -0.003 0.000 1.169 96 A CA 1.328 53.365 52.037 -0.000 0.000 0.635 96 A CB -0.434 18.575 19.000 0.015 0.000 0.810 96 A HN 0.298 nan 8.150 nan 0.000 0.445 97 M N -0.680 118.925 119.600 0.009 0.000 2.099 97 M HA -0.054 4.426 4.480 0.001 0.000 0.262 97 M C 2.054 178.254 176.300 -0.166 0.000 1.067 97 M CA 1.325 56.613 55.300 -0.020 0.000 1.124 97 M CB -0.487 32.172 32.600 0.099 0.000 1.353 97 M HN 0.343 nan 8.290 nan 0.000 0.410 98 L N -0.111 121.045 121.223 -0.111 0.000 2.093 98 L HA -0.124 4.217 4.340 0.001 0.000 0.208 98 L C 2.841 179.645 176.870 -0.109 0.000 1.085 98 L CA 0.947 55.712 54.840 -0.125 0.000 0.755 98 L CB -0.969 41.043 42.059 -0.079 0.000 0.904 98 L HN 0.298 nan 8.230 nan 0.000 0.435 99 A N -0.470 122.302 122.820 -0.079 0.000 1.978 99 A HA -0.250 4.070 4.320 0.001 0.000 0.220 99 A C 2.315 179.866 177.584 -0.055 0.000 1.170 99 A CA 1.993 53.995 52.037 -0.057 0.000 0.636 99 A CB -0.374 18.604 19.000 -0.037 0.000 0.810 99 A HN 0.389 nan 8.150 nan 0.000 0.448 100 M N -1.448 118.105 119.600 -0.078 0.000 2.556 100 M HA 0.064 4.545 4.480 0.001 0.000 0.259 100 M C 1.899 178.133 176.300 -0.110 0.000 1.175 100 M CA 1.958 57.216 55.300 -0.071 0.000 1.202 100 M CB -0.379 32.193 32.600 -0.046 0.000 1.298 100 M HN 0.377 nan 8.290 nan 0.000 0.492 101 E N 0.133 120.198 120.200 -0.224 0.000 2.072 101 E HA -0.092 4.258 4.350 0.001 0.000 0.191 101 E C 1.895 178.410 176.600 -0.142 0.000 0.985 101 E CA 1.497 57.740 56.400 -0.261 0.000 0.801 101 E CB -0.440 28.886 29.700 -0.623 0.000 0.750 101 E HN 0.309 nan 8.360 nan 0.000 0.452 102 V N 1.277 121.119 119.914 -0.120 0.000 2.255 102 V HA -0.207 3.913 4.120 0.001 0.000 0.247 102 V C -0.745 175.331 176.094 -0.029 0.000 1.051 102 V CA 2.423 64.690 62.300 -0.055 0.000 1.018 102 V CB -1.419 30.382 31.823 -0.037 0.000 0.641 102 V HN 0.301 nan 8.190 nan 0.000 0.445 103 P HA -0.114 nan 4.420 nan 0.000 0.217 103 P C 1.765 179.052 177.300 -0.022 0.000 1.151 103 P CA 1.213 64.301 63.100 -0.019 0.000 0.828 103 P CB -0.101 31.587 31.700 -0.019 0.000 0.788 104 R N -0.221 120.262 120.500 -0.028 0.000 2.073 104 R HA -0.129 4.211 4.340 0.001 0.000 0.234 104 R C 2.062 178.358 176.300 -0.008 0.000 1.134 104 R CA 1.355 57.446 56.100 -0.016 0.000 0.952 104 R CB -1.097 29.196 30.300 -0.012 0.000 0.850 104 R HN 0.086 nan 8.270 nan 0.000 0.433 105 L N 0.541 121.760 121.223 -0.007 0.000 2.083 105 L HA -0.001 4.339 4.340 0.001 0.000 0.209 105 L C 2.185 179.056 176.870 0.002 0.000 1.083 105 L CA 2.212 57.056 54.840 0.008 0.000 0.752 105 L CB -0.904 41.166 42.059 0.018 0.000 0.899 105 L HN 0.327 nan 8.230 nan 0.000 0.433 106 G N -1.053 107.745 108.800 -0.004 0.000 2.422 106 G HA2 -0.291 3.670 3.960 0.001 0.000 0.218 106 G HA3 -0.291 3.670 3.960 0.001 0.000 0.218 106 G C 1.713 176.602 174.900 -0.019 0.000 1.146 106 G CA 0.737 45.831 45.100 -0.009 0.000 0.769 106 G HN 0.380 nan 8.290 nan 0.000 0.547 107 K N 0.648 121.037 120.400 -0.018 0.000 2.097 107 K HA -0.086 4.234 4.320 0.001 0.000 0.205 107 K C 2.278 178.867 176.600 -0.020 0.000 1.050 107 K CA 1.484 57.758 56.287 -0.022 0.000 0.938 107 K CB -0.204 32.284 32.500 -0.021 0.000 0.718 107 K HN 0.455 nan 8.250 nan 0.000 0.442 108 E N -0.043 120.148 120.200 -0.015 0.000 2.085 108 E HA -0.198 4.153 4.350 0.001 0.000 0.194 108 E C 1.734 178.316 176.600 -0.030 0.000 0.994 108 E CA 1.207 57.597 56.400 -0.016 0.000 0.801 108 E CB -0.098 29.598 29.700 -0.007 0.000 0.743 108 E HN 0.413 nan 8.360 nan 0.000 0.453 109 A N 0.986 123.781 122.820 -0.041 0.000 1.897 109 A HA -0.010 4.311 4.320 0.001 0.000 0.215 109 A C 2.378 179.924 177.584 -0.062 0.000 1.181 109 A CA 1.538 53.532 52.037 -0.071 0.000 0.620 109 A CB -0.686 18.262 19.000 -0.086 0.000 0.821 109 A HN 0.405 nan 8.150 nan 0.000 0.443 110 A N -0.435 122.357 122.820 -0.046 0.000 1.902 110 A HA -0.026 4.294 4.320 0.001 0.000 0.217 110 A C 2.204 179.777 177.584 -0.018 0.000 1.181 110 A CA 1.814 53.828 52.037 -0.039 0.000 0.623 110 A CB -0.934 18.046 19.000 -0.034 0.000 0.818 110 A HN 0.386 nan 8.150 nan 0.000 0.443 111 V N 0.148 120.054 119.914 -0.014 0.000 2.407 111 V HA -0.283 3.837 4.120 0.001 0.000 0.248 111 V C 2.439 178.535 176.094 0.003 0.000 1.055 111 V CA 2.377 64.677 62.300 0.000 0.000 1.049 111 V CB -0.656 31.164 31.823 -0.004 0.000 0.662 111 V HN 0.561 nan 8.190 nan 0.000 0.455 112 K N 0.225 120.616 120.400 -0.015 0.000 2.097 112 K HA -0.082 4.238 4.320 0.001 0.000 0.205 112 K C 2.303 178.899 176.600 -0.006 0.000 1.050 112 K CA 1.409 57.686 56.287 -0.018 0.000 0.938 112 K CB -0.377 32.096 32.500 -0.045 0.000 0.718 112 K HN 0.474 nan 8.250 nan 0.000 0.442 113 A N 1.424 124.234 122.820 -0.016 0.000 1.898 113 A HA -0.105 4.215 4.320 0.001 0.000 0.216 113 A C 2.089 179.715 177.584 0.070 0.000 1.181 113 A CA 1.148 53.181 52.037 -0.007 0.000 0.620 113 A CB -0.511 18.456 19.000 -0.055 0.000 0.819 113 A HN 0.161 nan 8.150 nan 0.000 0.442 114 I N -0.543 120.084 120.570 0.095 0.000 2.394 114 I HA -0.227 3.944 4.170 0.001 0.000 0.251 114 I C 2.502 178.734 176.117 0.191 0.000 1.136 114 I CA 1.618 63.050 61.300 0.221 0.000 1.425 114 I CB -0.214 37.890 38.000 0.173 0.000 1.079 114 I HN 0.381 nan 8.210 nan 0.000 0.425 115 K N 1.280 121.737 120.400 0.096 0.000 2.026 115 K HA -0.251 4.069 4.320 0.001 0.000 0.208 115 K C 2.114 178.752 176.600 0.064 0.000 1.048 115 K CA 1.670 57.990 56.287 0.055 0.000 0.929 115 K CB -0.071 32.444 32.500 0.025 0.000 0.713 115 K HN 0.279 nan 8.250 nan 0.000 0.439 116 E N -0.329 119.918 120.200 0.078 0.000 2.051 116 E HA -0.223 4.127 4.350 0.001 0.000 0.192 116 E C 1.794 178.481 176.600 0.144 0.000 0.991 116 E CA 1.234 57.680 56.400 0.077 0.000 0.799 116 E CB -0.271 29.462 29.700 0.054 0.000 0.748 116 E HN 0.455 nan 8.360 nan 0.000 0.449 117 W N 0.713 121.995 121.300 -0.030 0.000 2.318 117 W HA -0.172 4.488 4.660 0.001 0.000 0.313 117 W C 1.596 178.101 176.519 -0.023 0.000 1.221 117 W CA 2.923 60.252 57.345 -0.026 0.000 1.266 117 W CB -0.661 28.785 29.460 -0.023 0.000 1.150 117 W HN 0.360 nan 8.180 nan 0.000 0.496 118 G N -0.914 107.864 108.800 -0.037 0.000 2.176 118 G HA2 -0.242 3.719 3.960 0.001 0.000 0.253 118 G HA3 -0.242 3.719 3.960 0.001 0.000 0.253 118 G C 0.397 175.042 174.900 -0.424 0.000 0.979 118 G CA 0.416 45.393 45.100 -0.204 0.000 0.641 118 G HN 0.399 nan 8.290 nan 0.000 0.530 119 Q N 0.383 119.653 119.800 -0.883 0.000 2.204 119 Q HA 0.549 4.889 4.340 0.001 0.000 0.254 119 Q C -2.409 173.226 176.000 -0.608 0.000 0.981 119 Q CA -1.929 53.280 55.803 -0.989 0.000 0.897 119 Q CB 0.595 28.254 28.738 -1.798 0.000 1.273 119 Q HN 0.193 nan 8.270 nan 0.000 0.464 120 P HA -0.016 nan 4.420 nan 0.000 0.265 120 P C 0.313 177.608 177.300 -0.009 0.000 1.193 120 P CA 0.160 63.176 63.100 -0.140 0.000 0.765 120 P CB 0.446 32.087 31.700 -0.098 0.000 0.823 121 K N 0.976 121.409 120.400 0.054 0.000 2.283 121 K HA -0.115 4.205 4.320 0.001 0.000 0.202 121 K C 1.422 178.077 176.600 0.092 0.000 1.048 121 K CA 1.659 58.021 56.287 0.125 0.000 0.948 121 K CB -0.523 32.014 32.500 0.062 0.000 0.742 121 K HN 0.378 nan 8.250 nan 0.000 0.458 122 S N 1.064 116.792 115.700 0.046 0.000 2.507 122 S HA -0.029 4.441 4.470 0.001 0.000 0.235 122 S C 1.363 176.010 174.600 0.078 0.000 0.988 122 S CA 0.456 58.672 58.200 0.028 0.000 0.944 122 S CB -0.106 63.106 63.200 0.019 0.000 0.762 122 S HN 0.391 nan 8.310 nan 0.000 0.526 123 K N 0.518 120.999 120.400 0.134 0.000 2.404 123 K HA 0.337 4.658 4.320 0.001 0.000 0.194 123 K C -0.182 176.579 176.600 0.267 0.000 1.023 123 K CA -0.031 56.374 56.287 0.196 0.000 1.094 123 K CB 0.051 32.661 32.500 0.182 0.000 0.841 123 K HN 0.454 nan 8.250 nan 0.000 0.523 124 I N 2.240 122.940 120.570 0.216 0.000 2.396 124 I HA -0.053 4.118 4.170 0.001 0.000 0.289 124 I C 1.521 177.688 176.117 0.083 0.000 1.056 124 I CA 0.004 61.382 61.300 0.130 0.000 1.365 124 I CB 1.356 39.396 38.000 0.066 0.000 1.407 124 I HN 0.160 nan 8.210 nan 0.000 0.509 125 T N 1.115 115.738 114.554 0.116 0.000 3.040 125 T HA 0.151 4.502 4.350 0.001 0.000 0.252 125 T C 0.448 175.095 174.700 -0.090 0.000 1.064 125 T CA 0.341 62.485 62.100 0.074 0.000 1.110 125 T CB 0.011 68.981 68.868 0.170 0.000 0.921 125 T HN 0.523 nan 8.240 nan 0.000 0.480 126 H N -0.175 118.889 119.070 -0.010 0.000 2.821 126 H HA 0.783 5.339 4.556 0.001 0.000 0.373 126 H C -1.548 173.750 175.328 -0.049 0.000 1.165 126 H CA -1.105 54.928 56.048 -0.024 0.000 1.154 126 H CB 1.957 31.700 29.762 -0.031 0.000 1.765 126 H HN 0.164 nan 8.280 nan 0.000 0.549 127 L N 2.391 123.656 121.223 0.069 0.000 2.438 127 L HA 0.559 4.900 4.340 0.001 0.000 0.270 127 L C -1.715 175.147 176.870 -0.013 0.000 0.972 127 L CA -0.257 54.586 54.840 0.004 0.000 0.831 127 L CB 1.099 43.149 42.059 -0.016 0.000 1.273 127 L HN 0.647 nan 8.230 nan 0.000 0.405 128 I N 5.916 126.458 120.570 -0.047 0.000 2.382 128 I HA 0.502 4.672 4.170 0.001 0.000 0.286 128 I C -0.918 175.138 176.117 -0.100 0.000 1.002 128 I CA -0.827 60.422 61.300 -0.086 0.000 1.135 128 I CB 1.879 39.817 38.000 -0.104 0.000 1.288 128 I HN 0.271 nan 8.210 nan 0.000 0.448 129 V N 5.769 125.610 119.914 -0.121 0.000 2.448 129 V HA 0.365 4.486 4.120 0.001 0.000 0.295 129 V C -0.509 175.466 176.094 -0.198 0.000 1.025 129 V CA -0.560 61.684 62.300 -0.093 0.000 0.859 129 V CB 1.991 33.820 31.823 0.010 0.000 0.988 129 V HN 0.878 nan 8.190 nan 0.000 0.431 130 C N 4.489 123.705 119.300 -0.141 0.000 2.455 130 C HA 0.907 5.367 4.460 0.001 0.000 0.320 130 C C -0.087 174.896 174.990 -0.011 0.000 1.226 130 C CA -0.021 58.890 59.018 -0.177 0.000 1.569 130 C CB 0.979 28.596 27.740 -0.205 0.000 2.200 130 C HN 0.976 nan 8.230 nan 0.000 0.491 131 S N 2.743 118.499 115.700 0.093 0.000 2.537 131 S HA 0.383 4.853 4.470 0.001 0.000 0.271 131 S C 0.726 175.419 174.600 0.155 0.000 1.148 131 S CA -0.043 58.239 58.200 0.136 0.000 0.868 131 S CB 1.726 65.037 63.200 0.186 0.000 1.115 131 S HN 0.856 nan 8.310 nan 0.000 0.461 132 T N 2.350 116.945 114.554 0.068 0.000 2.721 132 T HA -0.020 4.330 4.350 0.001 0.000 0.268 132 T C 0.967 175.723 174.700 0.094 0.000 1.038 132 T CA 2.111 64.247 62.100 0.059 0.000 1.145 132 T CB -0.448 68.439 68.868 0.031 0.000 0.858 132 T HN 0.965 nan 8.240 nan 0.000 0.459 133 T N -2.077 112.521 114.554 0.072 0.000 2.816 133 T HA 0.587 4.937 4.350 0.001 0.000 0.299 133 T C -1.035 173.589 174.700 -0.128 0.000 1.230 133 T CA -0.833 61.269 62.100 0.003 0.000 1.007 133 T CB 2.492 71.338 68.868 -0.038 0.000 1.289 133 T HN -0.102 nan 8.240 nan 0.000 0.508 134 T N 1.562 115.921 114.554 -0.325 0.000 2.916 134 T HA 0.619 4.969 4.350 0.001 0.000 0.298 134 T C -1.833 172.688 174.700 -0.298 0.000 1.031 134 T CA -1.523 60.285 62.100 -0.487 0.000 0.993 134 T CB 1.760 69.905 68.868 -1.206 0.000 1.045 134 T HN 0.599 nan 8.240 nan 0.000 0.454 135 P HA 0.215 nan 4.420 nan 0.000 0.224 135 P C -0.279 176.950 177.300 -0.118 0.000 1.157 135 P CA 0.678 63.699 63.100 -0.131 0.000 0.799 135 P CB 0.582 32.226 31.700 -0.093 0.000 0.809 136 D N -0.658 119.661 120.400 -0.135 0.000 2.837 136 D HA 0.490 5.130 4.640 0.001 0.000 0.294 136 D C -0.613 175.621 176.300 -0.111 0.000 1.158 136 D CA -0.446 53.493 54.000 -0.102 0.000 1.073 136 D CB 1.001 41.758 40.800 -0.071 0.000 1.419 136 D HN -0.150 nan 8.370 nan 0.000 0.584 137 L N 1.028 122.199 121.223 -0.088 0.000 2.406 137 L HA 0.380 4.721 4.340 0.001 0.000 0.272 137 L C -2.342 174.457 176.870 -0.119 0.000 0.980 137 L CA -1.178 53.609 54.840 -0.087 0.000 0.831 137 L CB 1.405 43.423 42.059 -0.068 0.000 1.253 137 L HN 0.104 nan 8.230 nan 0.000 0.406 138 P HA 0.296 nan 4.420 nan 0.000 0.268 138 P C 0.243 177.527 177.300 -0.027 0.000 1.208 138 P CA -0.346 62.670 63.100 -0.139 0.000 0.777 138 P CB 0.545 32.006 31.700 -0.398 0.000 0.875 139 G N 0.043 108.868 108.800 0.041 0.000 2.621 139 G HA2 0.330 4.290 3.960 0.001 0.000 0.271 139 G HA3 0.330 4.290 3.960 0.001 0.000 0.271 139 G C 0.992 175.961 174.900 0.114 0.000 1.236 139 G CA -0.090 45.016 45.100 0.009 0.000 0.958 139 G HN 0.545 nan 8.290 nan 0.000 0.512 140 A N -0.323 122.550 122.820 0.088 0.000 2.070 140 A HA -0.079 4.242 4.320 0.001 0.000 0.220 140 A C 2.007 179.702 177.584 0.184 0.000 1.159 140 A CA 2.074 54.195 52.037 0.139 0.000 0.656 140 A CB -0.468 18.615 19.000 0.138 0.000 0.800 140 A HN 0.747 nan 8.150 nan 0.000 0.453 141 D N -1.191 119.366 120.400 0.261 0.000 2.144 141 D HA -0.261 4.380 4.640 0.001 0.000 0.199 141 D C 1.796 178.167 176.300 0.119 0.000 0.984 141 D CA 1.630 55.721 54.000 0.152 0.000 0.834 141 D CB -0.740 40.142 40.800 0.136 0.000 0.955 141 D HN 0.591 nan 8.370 nan 0.000 0.465 142 Y N 1.671 122.001 120.300 0.051 0.000 2.145 142 Y HA -0.211 4.340 4.550 0.001 0.000 0.286 142 Y C 2.548 178.453 175.900 0.008 0.000 1.145 142 Y CA 1.875 59.987 58.100 0.021 0.000 1.148 142 Y CB -0.261 38.211 38.460 0.019 0.000 0.981 142 Y HN -0.183 nan 8.280 nan 0.000 0.507 143 Q N 0.404 120.197 119.800 -0.012 0.000 2.084 143 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 143 Q C 2.518 178.433 176.000 -0.141 0.000 0.978 143 Q CA 1.605 57.341 55.803 -0.111 0.000 0.844 143 Q CB -0.725 28.029 28.738 0.026 0.000 0.898 143 Q HN 0.579 nan 8.270 nan 0.000 0.426 144 L N 0.381 121.559 121.223 -0.075 0.000 2.046 144 L HA -0.187 4.153 4.340 0.001 0.000 0.208 144 L C 2.141 178.946 176.870 -0.108 0.000 1.077 144 L CA 1.406 56.205 54.840 -0.068 0.000 0.747 144 L CB -0.423 41.617 42.059 -0.030 0.000 0.896 144 L HN 0.258 nan 8.230 nan 0.000 0.432 145 T N -0.685 113.781 114.554 -0.146 0.000 2.720 145 T HA -0.268 4.082 4.350 0.001 0.000 0.268 145 T C 1.852 176.427 174.700 -0.208 0.000 1.037 145 T CA 1.680 63.680 62.100 -0.166 0.000 1.144 145 T CB -0.093 68.668 68.868 -0.178 0.000 0.864 145 T HN 0.281 nan 8.240 nan 0.000 0.444 146 K N 0.748 120.959 120.400 -0.315 0.000 2.057 146 K HA 0.004 4.325 4.320 0.001 0.000 0.206 146 K C 2.228 178.734 176.600 -0.156 0.000 1.050 146 K CA 1.029 57.148 56.287 -0.280 0.000 0.935 146 K CB -0.243 32.019 32.500 -0.397 0.000 0.715 146 K HN 0.301 nan 8.250 nan 0.000 0.439 147 L N 0.786 121.932 121.223 -0.130 0.000 2.093 147 L HA -0.135 4.205 4.340 0.001 0.000 0.208 147 L C 2.289 179.121 176.870 -0.064 0.000 1.085 147 L CA 0.847 55.640 54.840 -0.078 0.000 0.755 147 L CB -0.253 41.769 42.059 -0.060 0.000 0.904 147 L HN 0.227 nan 8.230 nan 0.000 0.435 148 L N -0.504 120.677 121.223 -0.071 0.000 2.375 148 L HA 0.122 4.462 4.340 0.001 0.000 0.215 148 L C 1.324 178.160 176.870 -0.056 0.000 1.108 148 L CA 0.552 55.360 54.840 -0.053 0.000 0.830 148 L CB -0.333 41.697 42.059 -0.048 0.000 0.959 148 L HN 0.471 nan 8.230 nan 0.000 0.457 149 G N 1.033 109.787 108.800 -0.077 0.000 2.225 149 G HA2 -0.255 3.705 3.960 0.001 0.000 0.264 149 G HA3 -0.255 3.705 3.960 0.001 0.000 0.264 149 G C 0.142 174.993 174.900 -0.083 0.000 1.060 149 G CA -0.148 44.907 45.100 -0.075 0.000 0.833 149 G HN 0.187 nan 8.290 nan 0.000 0.498 150 L N -0.305 120.859 121.223 -0.100 0.000 2.476 150 L HA 0.409 4.749 4.340 0.001 0.000 0.255 150 L C 1.512 178.273 176.870 -0.182 0.000 1.218 150 L CA -0.973 53.798 54.840 -0.116 0.000 0.819 150 L CB 0.226 42.220 42.059 -0.108 0.000 1.119 150 L HN 0.121 nan 8.230 nan 0.000 0.485 151 R N 2.010 122.343 120.500 -0.278 0.000 2.640 151 R HA 0.028 4.368 4.340 0.001 0.000 0.270 151 R C -1.504 174.511 176.300 -0.474 0.000 1.024 151 R CA -1.292 54.501 56.100 -0.512 0.000 1.085 151 R CB -0.108 29.559 30.300 -1.055 0.000 0.963 151 R HN 0.418 nan 8.270 nan 0.000 0.426 152 P HA -0.122 nan 4.420 nan 0.000 0.225 152 P C 0.371 177.623 177.300 -0.081 0.000 1.148 152 P CA 1.329 64.343 63.100 -0.142 0.000 0.779 152 P CB -0.043 31.647 31.700 -0.017 0.000 0.780 153 Y N -1.859 118.435 120.300 -0.010 0.000 2.583 153 Y HA 0.429 4.980 4.550 0.001 0.000 0.294 153 Y C 0.702 176.573 175.900 -0.048 0.000 1.170 153 Y CA -1.496 56.591 58.100 -0.022 0.000 1.265 153 Y CB -1.141 37.307 38.460 -0.021 0.000 1.119 153 Y HN -0.315 nan 8.280 nan 0.000 0.522 154 V N 2.690 122.529 119.914 -0.126 0.000 2.572 154 V HA 0.086 4.206 4.120 0.001 0.000 0.291 154 V C 0.088 176.143 176.094 -0.066 0.000 1.039 154 V CA -0.651 61.587 62.300 -0.103 0.000 1.055 154 V CB 0.597 32.347 31.823 -0.122 0.000 0.969 154 V HN 0.430 nan 8.190 nan 0.000 0.482 155 K N 7.227 127.544 120.400 -0.138 0.000 2.310 155 K HA 0.400 4.721 4.320 0.001 0.000 0.290 155 K C -0.251 176.326 176.600 -0.037 0.000 1.077 155 K CA -0.087 56.130 56.287 -0.117 0.000 0.922 155 K CB 0.700 33.042 32.500 -0.264 0.000 1.057 155 K HN 0.658 nan 8.250 nan 0.000 0.479 156 R N 1.310 121.811 120.500 0.003 0.000 2.598 156 R HA 0.568 4.909 4.340 0.001 0.000 0.279 156 R C -0.992 175.318 176.300 0.018 0.000 0.984 156 R CA -0.921 55.190 56.100 0.019 0.000 0.999 156 R CB 1.910 32.232 30.300 0.038 0.000 1.114 156 R HN 0.252 nan 8.270 nan 0.000 0.493 157 V N 0.989 120.897 119.914 -0.010 0.000 2.711 157 V HA 0.636 4.756 4.120 0.001 0.000 0.304 157 V C -0.853 175.156 176.094 -0.142 0.000 1.097 157 V CA -0.369 61.899 62.300 -0.052 0.000 0.906 157 V CB 1.948 33.736 31.823 -0.059 0.000 1.015 157 V HN 0.882 nan 8.190 nan 0.000 0.427 158 G N 4.772 113.449 108.800 -0.206 0.000 2.343 158 G HA2 0.591 4.551 3.960 0.001 0.000 0.319 158 G HA3 0.591 4.551 3.960 0.001 0.000 0.319 158 G C -1.082 173.253 174.900 -0.942 0.000 1.126 158 G CA -0.487 44.249 45.100 -0.605 0.000 0.889 158 G HN 0.903 nan 8.290 nan 0.000 0.457 159 V N 3.141 122.362 119.914 -1.156 0.000 2.275 159 V HA 0.440 4.560 4.120 0.001 0.000 0.272 159 V C -0.961 174.634 176.094 -0.831 0.000 1.028 159 V CA -0.554 61.220 62.300 -0.878 0.000 0.810 159 V CB -0.198 31.208 31.823 -0.695 0.000 1.043 159 V HN 0.515 nan 8.190 nan 0.000 0.453 160 F N 1.418 121.379 119.950 0.018 0.000 2.538 160 F HA 0.532 5.060 4.527 0.001 0.000 0.325 160 F C 0.896 176.822 175.800 0.209 0.000 1.066 160 F CA -1.375 56.672 58.000 0.078 0.000 0.946 160 F CB 1.544 40.568 39.000 0.040 0.000 1.199 160 F HN 0.418 nan 8.300 nan 0.000 0.473 161 Q N 0.603 120.580 119.800 0.295 0.000 2.475 161 Q HA -0.245 4.095 4.340 0.001 0.000 0.280 161 Q C 0.628 176.686 176.000 0.096 0.000 1.234 161 Q CA 0.787 56.682 55.803 0.154 0.000 0.873 161 Q CB -1.287 27.515 28.738 0.106 0.000 1.256 161 Q HN 0.821 nan 8.270 nan 0.000 0.475 162 H N -1.720 117.292 119.070 -0.097 0.000 2.406 162 H HA 0.237 4.794 4.556 0.001 0.000 0.304 162 H C 1.497 176.512 175.328 -0.521 0.000 1.042 162 H CA 0.920 56.816 56.048 -0.252 0.000 1.360 162 H CB 0.856 30.413 29.762 -0.342 0.000 1.448 162 H HN 0.514 nan 8.280 nan 0.000 0.553 163 G N -0.160 108.452 108.800 -0.312 0.000 2.428 163 G HA2 -0.244 3.716 3.960 0.001 0.000 0.202 163 G HA3 -0.244 3.716 3.960 0.001 0.000 0.202 163 G C 0.848 175.491 174.900 -0.428 0.000 1.247 163 G CA -0.189 44.729 45.100 -0.302 0.000 1.020 163 G HN 0.352 nan 8.290 nan 0.000 0.529 164 C N 0.670 119.782 119.300 -0.313 0.000 2.409 164 C HA 0.068 4.529 4.460 0.001 0.000 0.284 164 C C 2.497 177.216 174.990 -0.451 0.000 1.354 164 C CA 2.022 60.824 59.018 -0.359 0.000 1.787 164 C CB -2.087 25.514 27.740 -0.231 0.000 1.900 164 C HN 0.632 nan 8.230 nan 0.000 0.520 165 F N 0.559 120.396 119.950 -0.188 0.000 2.776 165 F HA 0.454 4.982 4.527 0.001 0.000 0.300 165 F C 1.885 177.611 175.800 -0.123 0.000 1.116 165 F CA 0.249 58.150 58.000 -0.166 0.000 1.375 165 F CB -1.097 37.871 39.000 -0.052 0.000 1.109 165 F HN -0.011 nan 8.300 nan 0.000 0.585 166 A N 1.348 123.905 122.820 -0.439 0.000 2.178 166 A HA 0.082 4.402 4.320 0.001 0.000 0.218 166 A C 2.403 179.907 177.584 -0.134 0.000 1.157 166 A CA 1.257 53.135 52.037 -0.264 0.000 0.689 166 A CB -1.635 17.145 19.000 -0.367 0.000 0.787 166 A HN 0.534 nan 8.150 nan 0.000 0.465 167 G N -0.455 108.276 108.800 -0.116 0.000 2.422 167 G HA2 0.056 4.016 3.960 0.001 0.000 0.218 167 G HA3 0.056 4.016 3.960 0.001 0.000 0.218 167 G C 1.408 176.270 174.900 -0.063 0.000 1.140 167 G CA 1.092 46.145 45.100 -0.079 0.000 0.775 167 G HN 0.626 nan 8.290 nan 0.000 0.545 168 G N 0.118 108.896 108.800 -0.036 0.000 2.408 168 G HA2 -0.048 3.912 3.960 0.001 0.000 0.215 168 G HA3 -0.048 3.912 3.960 0.001 0.000 0.215 168 G C 1.807 176.689 174.900 -0.030 0.000 1.156 168 G CA 1.535 46.611 45.100 -0.040 0.000 0.793 168 G HN 0.347 nan 8.290 nan 0.000 0.535 169 T N 1.424 115.995 114.554 0.028 0.000 2.720 169 T HA -0.173 4.177 4.350 0.001 0.000 0.268 169 T C 2.694 177.350 174.700 -0.074 0.000 1.037 169 T CA 1.934 64.043 62.100 0.015 0.000 1.144 169 T CB -0.476 68.437 68.868 0.075 0.000 0.864 169 T HN 0.320 nan 8.240 nan 0.000 0.444 170 V N 0.028 119.879 119.914 -0.105 0.000 2.626 170 V HA 0.022 4.142 4.120 0.001 0.000 0.252 170 V C 2.249 178.281 176.094 -0.104 0.000 1.067 170 V CA 1.263 63.489 62.300 -0.123 0.000 1.081 170 V CB -1.117 30.628 31.823 -0.131 0.000 0.686 170 V HN 0.404 nan 8.190 nan 0.000 0.468 171 L N -0.016 121.151 121.223 -0.093 0.000 2.072 171 L HA -0.032 4.308 4.340 0.001 0.000 0.205 171 L C 2.976 179.787 176.870 -0.099 0.000 1.079 171 L CA 2.038 56.823 54.840 -0.092 0.000 0.752 171 L CB -0.536 41.469 42.059 -0.089 0.000 0.906 171 L HN 0.303 nan 8.230 nan 0.000 0.436 172 R N 0.527 120.964 120.500 -0.104 0.000 2.081 172 R HA -0.164 4.177 4.340 0.001 0.000 0.235 172 R C 2.260 178.497 176.300 -0.104 0.000 1.131 172 R CA 1.398 57.428 56.100 -0.117 0.000 0.960 172 R CB -0.176 30.052 30.300 -0.120 0.000 0.856 172 R HN 0.277 nan 8.270 nan 0.000 0.436 173 L N 0.039 121.203 121.223 -0.097 0.000 2.044 173 L HA -0.040 4.300 4.340 0.001 0.000 0.205 173 L C 2.709 179.517 176.870 -0.103 0.000 1.075 173 L CA 1.164 55.947 54.840 -0.094 0.000 0.747 173 L CB -0.536 41.464 42.059 -0.098 0.000 0.903 173 L HN 0.325 nan 8.230 nan 0.000 0.435 174 A N 0.047 122.801 122.820 -0.109 0.000 1.978 174 A HA -0.270 4.050 4.320 0.001 0.000 0.220 174 A C 2.376 179.890 177.584 -0.117 0.000 1.170 174 A CA 1.993 53.958 52.037 -0.121 0.000 0.636 174 A CB -0.481 18.452 19.000 -0.112 0.000 0.810 174 A HN 0.352 nan 8.150 nan 0.000 0.448 175 K N -0.474 119.867 120.400 -0.099 0.000 2.032 175 K HA -0.220 4.100 4.320 0.001 0.000 0.209 175 K C 1.290 177.839 176.600 -0.084 0.000 1.048 175 K CA 1.865 58.102 56.287 -0.083 0.000 0.927 175 K CB -0.225 32.227 32.500 -0.080 0.000 0.712 175 K HN 0.390 nan 8.250 nan 0.000 0.441 176 D N 0.764 121.111 120.400 -0.089 0.000 2.149 176 D HA -0.107 4.533 4.640 0.001 0.000 0.201 176 D C 2.034 178.274 176.300 -0.100 0.000 0.972 176 D CA 0.864 54.817 54.000 -0.079 0.000 0.835 176 D CB -0.065 40.694 40.800 -0.068 0.000 0.966 176 D HN 0.250 nan 8.370 nan 0.000 0.476 177 L N 0.569 121.705 121.223 -0.144 0.000 2.083 177 L HA -0.104 4.237 4.340 0.001 0.000 0.209 177 L C 2.495 179.186 176.870 -0.298 0.000 1.083 177 L CA 1.189 55.882 54.840 -0.246 0.000 0.752 177 L CB -0.582 41.268 42.059 -0.349 0.000 0.899 177 L HN -0.021 nan 8.230 nan 0.000 0.433 178 A N -0.023 122.663 122.820 -0.223 0.000 1.898 178 A HA -0.143 4.177 4.320 0.001 0.000 0.214 178 A C 2.150 179.679 177.584 -0.091 0.000 1.183 178 A CA 1.076 53.014 52.037 -0.165 0.000 0.622 178 A CB -0.288 18.635 19.000 -0.127 0.000 0.824 178 A HN 0.395 nan 8.150 nan 0.000 0.444 179 E N -0.616 119.541 120.200 -0.072 0.000 2.208 179 E HA -0.136 4.214 4.350 0.001 0.000 0.193 179 E C 1.335 177.918 176.600 -0.028 0.000 0.988 179 E CA 0.974 57.352 56.400 -0.037 0.000 0.828 179 E CB -0.086 29.597 29.700 -0.028 0.000 0.763 179 E HN 0.602 nan 8.360 nan 0.000 0.478 180 N N 0.453 119.130 118.700 -0.038 0.000 2.336 180 N HA -0.007 4.733 4.740 0.001 0.000 0.189 180 N C -0.846 174.662 175.510 -0.002 0.000 1.113 180 N CA 0.165 53.205 53.050 -0.017 0.000 0.858 180 N CB 0.476 38.953 38.487 -0.017 0.000 0.970 180 N HN -0.047 nan 8.380 nan 0.000 0.471 181 N N 0.815 119.511 118.700 -0.007 0.000 2.540 181 N HA 0.041 4.782 4.740 0.001 0.000 0.275 181 N C -1.348 174.183 175.510 0.035 0.000 1.053 181 N CA -0.432 52.636 53.050 0.030 0.000 0.876 181 N CB 1.788 40.318 38.487 0.073 0.000 1.284 181 N HN 0.139 nan 8.380 nan 0.000 0.518 182 K N 0.655 121.078 120.400 0.037 0.000 2.472 182 K HA 0.097 4.417 4.320 0.001 0.000 0.280 182 K C 1.071 177.704 176.600 0.055 0.000 1.028 182 K CA 1.203 57.513 56.287 0.038 0.000 1.045 182 K CB 0.049 32.568 32.500 0.032 0.000 0.902 182 K HN 0.760 nan 8.250 nan 0.000 0.478 183 G N 2.091 110.925 108.800 0.057 0.000 2.199 183 G HA2 -0.314 3.646 3.960 0.001 0.000 0.254 183 G HA3 -0.314 3.646 3.960 0.001 0.000 0.254 183 G C 0.157 175.118 174.900 0.101 0.000 0.982 183 G CA 0.101 45.248 45.100 0.078 0.000 0.632 183 G HN 0.949 nan 8.290 nan 0.000 0.529 184 A N 0.386 123.260 122.820 0.091 0.000 2.477 184 A HA 0.635 4.955 4.320 0.001 0.000 0.246 184 A C 0.640 178.259 177.584 0.059 0.000 1.078 184 A CA 0.422 52.527 52.037 0.113 0.000 0.770 184 A CB 0.285 19.307 19.000 0.038 0.000 1.011 184 A HN 0.365 nan 8.150 nan 0.000 0.494 185 R N 2.092 122.644 120.500 0.086 0.000 2.473 185 R HA 0.410 4.750 4.340 0.001 0.000 0.303 185 R C -1.536 174.729 176.300 -0.060 0.000 1.002 185 R CA -0.516 55.567 56.100 -0.028 0.000 0.884 185 R CB 1.481 31.793 30.300 0.019 0.000 1.173 185 R HN 0.461 nan 8.270 nan 0.000 0.464 186 V N 4.672 124.503 119.914 -0.137 0.000 2.370 186 V HA 0.302 4.422 4.120 0.001 0.000 0.279 186 V C 0.058 176.051 176.094 -0.169 0.000 1.029 186 V CA -0.929 61.303 62.300 -0.112 0.000 0.870 186 V CB 1.507 33.248 31.823 -0.137 0.000 0.984 186 V HN 0.461 nan 8.190 nan 0.000 0.451 187 L N 7.389 128.536 121.223 -0.128 0.000 2.265 187 L HA 0.604 4.945 4.340 0.001 0.000 0.288 187 L C -0.327 176.480 176.870 -0.105 0.000 1.058 187 L CA 0.344 55.099 54.840 -0.142 0.000 0.809 187 L CB 1.362 43.356 42.059 -0.108 0.000 1.179 187 L HN 0.443 nan 8.230 nan 0.000 0.429 188 V N 6.012 125.858 119.914 -0.114 0.000 2.417 188 V HA 0.608 4.728 4.120 0.001 0.000 0.291 188 V C -0.493 175.549 176.094 -0.087 0.000 1.024 188 V CA -0.626 61.615 62.300 -0.098 0.000 0.861 188 V CB 1.774 33.536 31.823 -0.103 0.000 0.985 188 V HN 0.540 nan 8.190 nan 0.000 0.436 189 V N 3.639 123.507 119.914 -0.076 0.000 2.525 189 V HA 0.406 4.526 4.120 0.001 0.000 0.299 189 V C -0.501 175.564 176.094 -0.049 0.000 1.034 189 V CA -0.435 61.831 62.300 -0.058 0.000 0.863 189 V CB 1.906 33.703 31.823 -0.043 0.000 0.999 189 V HN 0.960 nan 8.190 nan 0.000 0.423 190 C N 3.422 122.702 119.300 -0.033 0.000 2.298 190 C HA 0.758 5.219 4.460 0.001 0.000 0.323 190 C C 0.493 175.492 174.990 0.016 0.000 1.284 190 C CA -0.381 58.625 59.018 -0.020 0.000 1.577 190 C CB 0.885 28.615 27.740 -0.017 0.000 2.249 190 C HN 0.868 nan 8.230 nan 0.000 0.497 191 S N 3.182 118.895 115.700 0.021 0.000 2.647 191 S HA 0.536 5.006 4.470 0.001 0.000 0.300 191 S C -1.138 173.482 174.600 0.032 0.000 1.129 191 S CA -0.342 57.878 58.200 0.034 0.000 1.029 191 S CB 0.464 63.680 63.200 0.026 0.000 1.007 191 S HN 0.753 nan 8.310 nan 0.000 0.484 192 E N 3.020 123.241 120.200 0.036 0.000 2.210 192 E HA 0.485 4.836 4.350 0.001 0.000 0.266 192 E C -1.221 175.406 176.600 0.045 0.000 0.883 192 E CA -0.699 55.719 56.400 0.029 0.000 0.761 192 E CB 2.091 31.799 29.700 0.013 0.000 1.156 192 E HN 0.397 nan 8.360 nan 0.000 0.412 193 V N 2.191 122.131 119.914 0.044 0.000 2.482 193 V HA 0.114 4.234 4.120 0.001 0.000 0.295 193 V C 1.245 177.405 176.094 0.108 0.000 1.026 193 V CA -0.598 61.744 62.300 0.070 0.000 0.856 193 V CB 1.603 33.426 31.823 -0.000 0.000 1.001 193 V HN 0.858 nan 8.190 nan 0.000 0.424 194 T N 0.798 115.456 114.554 0.173 0.000 3.155 194 T HA -0.066 4.284 4.350 0.001 0.000 0.264 194 T C 1.709 176.568 174.700 0.264 0.000 1.160 194 T CA 0.991 63.232 62.100 0.234 0.000 1.075 194 T CB -0.006 69.052 68.868 0.316 0.000 0.921 194 T HN 0.782 nan 8.240 nan 0.000 0.533 195 A N 0.798 123.753 122.820 0.225 0.000 2.076 195 A HA 0.053 4.373 4.320 0.001 0.000 0.220 195 A C 2.455 180.147 177.584 0.181 0.000 1.160 195 A CA 1.299 53.469 52.037 0.223 0.000 0.653 195 A CB -0.919 18.213 19.000 0.220 0.000 0.801 195 A HN 0.480 nan 8.150 nan 0.000 0.455 196 V N 0.136 120.132 119.914 0.138 0.000 2.951 196 V HA -0.076 4.044 4.120 0.001 0.000 0.255 196 V C 2.315 178.477 176.094 0.114 0.000 1.088 196 V CA 2.434 64.791 62.300 0.094 0.000 1.109 196 V CB -0.260 31.589 31.823 0.043 0.000 0.724 196 V HN 0.825 nan 8.190 nan 0.000 0.471 197 T N -3.707 110.961 114.554 0.190 0.000 2.971 197 T HA 0.196 4.546 4.350 0.001 0.000 0.252 197 T C 0.509 175.373 174.700 0.272 0.000 1.022 197 T CA -0.258 61.976 62.100 0.222 0.000 0.980 197 T CB -0.301 68.754 68.868 0.311 0.000 1.044 197 T HN 0.237 nan 8.240 nan 0.000 0.501 198 F N 4.886 124.947 119.950 0.184 0.000 2.608 198 F HA 0.397 4.925 4.527 0.001 0.000 0.380 198 F C 0.618 176.503 175.800 0.141 0.000 1.083 198 F CA -0.530 57.585 58.000 0.191 0.000 1.266 198 F CB 0.434 39.555 39.000 0.201 0.000 1.076 198 F HN 0.345 nan 8.300 nan 0.000 0.574 199 R N 3.973 124.224 120.500 -0.414 0.000 2.712 199 R HA 0.597 4.938 4.340 0.001 0.000 0.272 199 R C -0.586 175.541 176.300 -0.290 0.000 1.032 199 R CA -0.858 55.129 56.100 -0.190 0.000 0.874 199 R CB 0.335 30.587 30.300 -0.080 0.000 1.256 199 R HN 0.815 nan 8.270 nan 0.000 0.468 200 G N 0.993 109.720 108.800 -0.122 0.000 2.667 200 G HA2 0.372 4.333 3.960 0.001 0.000 0.250 200 G HA3 0.372 4.333 3.960 0.001 0.000 0.250 200 G C -2.155 172.685 174.900 -0.100 0.000 1.212 200 G CA -1.029 43.950 45.100 -0.202 0.000 0.874 200 G HN 0.532 nan 8.290 nan 0.000 0.561 201 P HA 0.292 nan 4.420 nan 0.000 0.282 201 P C -0.807 176.345 177.300 -0.247 0.000 1.249 201 P CA -0.247 62.699 63.100 -0.256 0.000 0.806 201 P CB 1.864 33.280 31.700 -0.473 0.000 0.984 202 S N 1.019 116.551 115.700 -0.280 0.000 2.614 202 S HA 0.281 4.752 4.470 0.001 0.000 0.288 202 S C 0.542 175.041 174.600 -0.169 0.000 1.137 202 S CA -0.635 57.379 58.200 -0.311 0.000 0.992 202 S CB 0.528 63.287 63.200 -0.735 0.000 1.026 202 S HN 0.455 nan 8.310 nan 0.000 0.486 203 D N 2.892 123.226 120.400 -0.110 0.000 2.378 203 D HA -0.043 4.598 4.640 0.001 0.000 0.227 203 D C 1.290 177.524 176.300 -0.111 0.000 1.012 203 D CA 0.953 54.908 54.000 -0.074 0.000 0.905 203 D CB -0.363 40.411 40.800 -0.042 0.000 0.895 203 D HN 0.523 nan 8.370 nan 0.000 0.532 204 T N -4.094 110.349 114.554 -0.186 0.000 3.085 204 T HA 0.176 4.526 4.350 0.001 0.000 0.264 204 T C -0.096 174.228 174.700 -0.626 0.000 1.019 204 T CA -0.413 61.484 62.100 -0.338 0.000 0.910 204 T CB -0.444 68.210 68.868 -0.355 0.000 1.059 204 T HN 0.177 nan 8.240 nan 0.000 0.542 205 H N 0.668 119.636 119.070 -0.170 0.000 2.511 205 H HA 0.469 5.026 4.556 0.001 0.000 0.228 205 H C 0.922 176.194 175.328 -0.094 0.000 1.424 205 H CA -0.531 55.434 56.048 -0.138 0.000 1.321 205 H CB 0.198 29.808 29.762 -0.252 0.000 1.720 205 H HN 0.057 nan 8.280 nan 0.000 0.512 206 L N 0.319 121.544 121.223 0.004 0.000 2.265 206 L HA -0.160 4.180 4.340 0.001 0.000 0.215 206 L C 1.768 178.665 176.870 0.045 0.000 1.117 206 L CA 1.245 56.100 54.840 0.025 0.000 0.782 206 L CB -0.120 41.948 42.059 0.015 0.000 0.914 206 L HN 0.575 nan 8.230 nan 0.000 0.441 207 D N -1.362 119.072 120.400 0.057 0.000 2.183 207 D HA -0.186 4.454 4.640 0.001 0.000 0.203 207 D C 2.166 178.508 176.300 0.069 0.000 0.969 207 D CA 1.276 55.314 54.000 0.062 0.000 0.842 207 D CB -0.289 40.561 40.800 0.083 0.000 0.957 207 D HN 0.106 nan 8.370 nan 0.000 0.484 208 S N -0.691 115.065 115.700 0.093 0.000 2.383 208 S HA -0.062 4.409 4.470 0.001 0.000 0.227 208 S C 1.783 176.414 174.600 0.052 0.000 1.026 208 S CA 0.321 58.590 58.200 0.115 0.000 0.981 208 S CB -0.419 62.904 63.200 0.205 0.000 0.818 208 S HN 0.202 nan 8.310 nan 0.000 0.472 209 L N 1.537 122.782 121.223 0.037 0.000 2.046 209 L HA 0.045 4.386 4.340 0.001 0.000 0.208 209 L C 2.436 179.344 176.870 0.064 0.000 1.077 209 L CA 1.581 56.435 54.840 0.022 0.000 0.747 209 L CB -0.883 41.216 42.059 0.067 0.000 0.896 209 L HN 0.281 nan 8.230 nan 0.000 0.432 210 V N -0.329 119.601 119.914 0.028 0.000 2.490 210 V HA -0.188 3.932 4.120 0.001 0.000 0.250 210 V C 2.365 178.336 176.094 -0.204 0.000 1.061 210 V CA 1.914 64.196 62.300 -0.030 0.000 1.064 210 V CB -0.791 31.007 31.823 -0.042 0.000 0.670 210 V HN 0.606 nan 8.190 nan 0.000 0.461 211 G N -1.196 107.418 108.800 -0.310 0.000 2.432 211 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 211 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 211 G C 1.387 175.843 174.900 -0.741 0.000 1.135 211 G CA 0.666 45.239 45.100 -0.880 0.000 0.767 211 G HN 0.541 nan 8.290 nan 0.000 0.550 212 Q N 0.284 119.925 119.800 -0.265 0.000 2.369 212 Q HA 0.127 4.467 4.340 0.001 0.000 0.206 212 Q C 2.563 178.592 176.000 0.047 0.000 0.963 212 Q CA 1.037 56.752 55.803 -0.148 0.000 0.894 212 Q CB -0.214 28.291 28.738 -0.389 0.000 0.965 212 Q HN 0.507 nan 8.270 nan 0.000 0.475 213 A N -0.430 122.412 122.820 0.036 0.000 2.147 213 A HA 0.142 4.462 4.320 0.001 0.000 0.211 213 A C 1.854 179.343 177.584 -0.159 0.000 1.160 213 A CA 0.273 52.286 52.037 -0.040 0.000 0.781 213 A CB 0.089 18.988 19.000 -0.168 0.000 0.842 213 A HN 0.261 nan 8.150 nan 0.000 0.475 214 L N -1.860 119.211 121.223 -0.253 0.000 2.445 214 L HA 0.293 4.634 4.340 0.001 0.000 0.207 214 L C -0.176 176.694 176.870 0.000 0.000 1.053 214 L CA -0.305 54.424 54.840 -0.184 0.000 0.841 214 L CB -0.272 41.655 42.059 -0.220 0.000 1.074 214 L HN 0.170 nan 8.230 nan 0.000 0.479 215 F N 1.517 121.483 119.950 0.026 0.000 2.538 215 F HA 0.479 5.006 4.527 0.000 0.000 0.371 215 F C 0.960 176.790 175.800 0.051 0.000 1.087 215 F CA -0.934 57.097 58.000 0.051 0.000 1.250 215 F CB -0.207 38.849 39.000 0.093 0.000 1.110 215 F HN -0.147 nan 8.300 nan 0.000 0.570 216 G N 1.608 110.560 108.800 0.253 0.000 2.733 216 G HA2 0.543 4.504 3.960 0.001 0.000 0.288 216 G HA3 0.543 4.504 3.960 0.001 0.000 0.288 216 G C -1.723 173.269 174.900 0.154 0.000 1.373 216 G CA -0.868 44.335 45.100 0.172 0.000 0.895 216 G HN 0.368 nan 8.290 nan 0.000 0.479 217 D N -0.915 119.586 120.400 0.167 0.000 2.217 217 D HA 0.715 5.355 4.640 0.001 0.000 0.248 217 D C 0.461 176.823 176.300 0.103 0.000 1.008 217 D CA 0.395 54.481 54.000 0.144 0.000 0.914 217 D CB 1.786 42.698 40.800 0.186 0.000 1.182 217 D HN 0.831 nan 8.370 nan 0.000 0.451 218 G N -1.105 107.739 108.800 0.074 0.000 2.355 218 G HA2 0.614 4.575 3.960 0.001 0.000 0.296 218 G HA3 0.614 4.575 3.960 0.001 0.000 0.296 218 G C -1.951 173.040 174.900 0.153 0.000 1.507 218 G CA -0.355 44.799 45.100 0.090 0.000 0.823 218 G HN 0.584 nan 8.290 nan 0.000 0.569 219 A N -0.811 122.150 122.820 0.235 0.000 2.475 219 A HA 1.087 5.408 4.320 0.001 0.000 0.301 219 A C -0.219 177.416 177.584 0.085 0.000 1.059 219 A CA 0.120 52.244 52.037 0.145 0.000 0.710 219 A CB 1.732 20.763 19.000 0.052 0.000 1.288 219 A HN 2.516 nan 8.150 nan 0.000 0.408 220 A N 0.407 123.235 122.820 0.014 0.000 2.449 220 A HA 0.933 5.254 4.320 0.001 0.000 0.302 220 A C -0.366 177.156 177.584 -0.102 0.000 1.048 220 A CA 0.059 52.008 52.037 -0.146 0.000 0.708 220 A CB 1.461 20.385 19.000 -0.126 0.000 1.274 220 A HN 2.488 nan 8.150 nan 0.000 0.410 221 A N 1.639 124.380 122.820 -0.131 0.000 2.414 221 A HA 0.846 5.167 4.320 0.001 0.000 0.306 221 A C -1.038 176.480 177.584 -0.110 0.000 1.054 221 A CA -0.428 51.547 52.037 -0.103 0.000 0.724 221 A CB 0.920 19.866 19.000 -0.090 0.000 1.267 221 A HN 0.965 nan 8.150 nan 0.000 0.418 222 L N 1.883 123.039 121.223 -0.111 0.000 2.350 222 L HA 0.645 4.985 4.340 0.001 0.000 0.260 222 L C -0.987 175.775 176.870 -0.181 0.000 1.015 222 L CA -0.835 53.931 54.840 -0.123 0.000 0.821 222 L CB 1.952 43.952 42.059 -0.097 0.000 1.370 222 L HN 0.447 nan 8.230 nan 0.000 0.416 223 I N 2.347 122.772 120.570 -0.242 0.000 2.389 223 I HA 0.476 4.647 4.170 0.001 0.000 0.288 223 I C -0.518 175.410 176.117 -0.315 0.000 0.999 223 I CA -0.488 60.566 61.300 -0.410 0.000 1.129 223 I CB 1.963 39.505 38.000 -0.763 0.000 1.288 223 I HN 0.202 nan 8.210 nan 0.000 0.444 224 V N 5.108 124.861 119.914 -0.267 0.000 2.540 224 V HA 0.947 5.067 4.120 0.001 0.000 0.302 224 V C 0.258 176.255 176.094 -0.161 0.000 1.035 224 V CA -0.418 61.778 62.300 -0.174 0.000 0.873 224 V CB 1.976 33.722 31.823 -0.129 0.000 0.992 224 V HN 0.954 nan 8.190 nan 0.000 0.428 225 G N 2.103 110.842 108.800 -0.103 0.000 2.673 225 G HA2 0.575 4.536 3.960 0.001 0.000 0.292 225 G HA3 0.575 4.536 3.960 0.001 0.000 0.292 225 G C -1.218 173.669 174.900 -0.022 0.000 1.450 225 G CA -0.455 44.609 45.100 -0.061 0.000 0.837 225 G HN 0.568 nan 8.290 nan 0.000 0.505 226 S N 0.243 115.937 115.700 -0.010 0.000 2.654 226 S HA 0.564 5.034 4.470 0.001 0.000 0.283 226 S C -0.549 174.064 174.600 0.023 0.000 1.180 226 S CA -0.327 57.876 58.200 0.005 0.000 1.021 226 S CB 1.087 64.287 63.200 -0.001 0.000 1.018 226 S HN 0.706 nan 8.310 nan 0.000 0.532 227 D N 0.766 121.181 120.400 0.025 0.000 2.828 227 D HA -0.091 4.550 4.640 0.001 0.000 0.241 227 D C -2.594 173.732 176.300 0.043 0.000 1.142 227 D CA 0.109 54.127 54.000 0.031 0.000 0.755 227 D CB -1.588 39.230 40.800 0.030 0.000 1.014 227 D HN 0.254 nan 8.370 nan 0.000 0.420 228 P HA 0.110 nan 4.420 nan 0.000 0.268 228 P C 0.107 177.436 177.300 0.049 0.000 1.205 228 P CA -0.554 62.581 63.100 0.059 0.000 0.771 228 P CB 0.747 32.476 31.700 0.048 0.000 0.858 229 V N 5.878 125.826 119.914 0.057 0.000 2.415 229 V HA 0.112 4.232 4.120 0.001 0.000 0.267 229 V C -1.904 174.202 176.094 0.021 0.000 1.042 229 V CA -1.387 60.933 62.300 0.033 0.000 1.000 229 V CB 0.019 31.857 31.823 0.025 0.000 1.015 229 V HN 0.572 nan 8.190 nan 0.000 0.478 230 P HA 0.028 nan 4.420 nan 0.000 0.261 230 P C 0.612 177.910 177.300 -0.002 0.000 1.173 230 P CA 0.526 63.629 63.100 0.004 0.000 0.760 230 P CB 0.263 31.964 31.700 0.001 0.000 0.783 231 E N 1.058 121.255 120.200 -0.006 0.000 3.870 231 E HA -0.228 4.122 4.350 0.001 0.000 0.329 231 E C 0.861 177.452 176.600 -0.015 0.000 0.702 231 E CA 1.118 57.511 56.400 -0.012 0.000 1.174 231 E CB -1.350 28.342 29.700 -0.014 0.000 1.619 231 E HN 0.414 nan 8.360 nan 0.000 0.441 232 I N 0.343 120.906 120.570 -0.012 0.000 3.136 232 I HA 0.107 4.277 4.170 0.001 0.000 0.262 232 I C 0.999 177.109 176.117 -0.012 0.000 1.132 232 I CA 0.690 61.975 61.300 -0.026 0.000 1.450 232 I CB -0.142 37.837 38.000 -0.036 0.000 1.315 232 I HN -0.017 nan 8.210 nan 0.000 0.460 233 E N 1.432 121.648 120.200 0.026 0.000 2.227 233 E HA 0.295 4.646 4.350 0.001 0.000 0.268 233 E C -0.197 176.439 176.600 0.061 0.000 0.990 233 E CA -0.514 55.940 56.400 0.090 0.000 0.856 233 E CB 1.958 31.757 29.700 0.165 0.000 1.159 233 E HN -0.034 nan 8.360 nan 0.000 0.401 234 K N 2.948 123.390 120.400 0.071 0.000 2.572 234 K HA 0.331 4.652 4.320 0.001 0.000 0.244 234 K C -2.756 173.843 176.600 -0.003 0.000 0.965 234 K CA -2.037 54.261 56.287 0.019 0.000 0.943 234 K CB 1.152 33.653 32.500 0.002 0.000 1.154 234 K HN 0.128 nan 8.250 nan 0.000 0.447 235 P HA 0.043 nan 4.420 nan 0.000 0.266 235 P C -0.102 177.127 177.300 -0.117 0.000 1.195 235 P CA 0.048 63.121 63.100 -0.044 0.000 0.768 235 P CB 0.745 32.425 31.700 -0.035 0.000 0.838 236 I N 0.552 121.029 120.570 -0.154 0.000 3.366 236 I HA 0.187 4.357 4.170 0.001 0.000 0.267 236 I C 0.114 175.848 176.117 -0.638 0.000 1.149 236 I CA 0.586 61.658 61.300 -0.380 0.000 1.436 236 I CB 0.178 38.003 38.000 -0.292 0.000 1.379 236 I HN 0.168 nan 8.210 nan 0.000 0.460 237 F N 0.677 120.623 119.950 -0.006 0.000 2.601 237 F HA 0.433 4.960 4.527 0.001 0.000 0.309 237 F C -0.411 175.408 175.800 0.033 0.000 1.089 237 F CA -0.919 57.099 58.000 0.030 0.000 0.940 237 F CB 1.633 40.674 39.000 0.067 0.000 1.273 237 F HN -0.187 nan 8.300 nan 0.000 0.450 238 E N 2.708 123.061 120.200 0.256 0.000 2.183 238 E HA 0.518 4.869 4.350 0.001 0.000 0.271 238 E C -0.938 175.761 176.600 0.165 0.000 0.919 238 E CA -0.855 55.640 56.400 0.158 0.000 0.781 238 E CB 2.360 32.129 29.700 0.116 0.000 1.140 238 E HN 0.495 nan 8.360 nan 0.000 0.402 239 M N 2.341 122.006 119.600 0.108 0.000 2.233 239 M HA 0.155 4.635 4.480 0.001 0.000 0.355 239 M C 0.474 176.837 176.300 0.105 0.000 1.191 239 M CA -0.198 55.151 55.300 0.082 0.000 1.101 239 M CB 1.440 34.055 32.600 0.024 0.000 1.592 239 M HN 0.387 nan 8.290 nan 0.000 0.461 240 V N 1.930 121.920 119.914 0.127 0.000 2.911 240 V HA 0.224 4.344 4.120 0.001 0.000 0.237 240 V C -0.460 175.749 176.094 0.193 0.000 1.156 240 V CA 0.402 62.799 62.300 0.163 0.000 1.180 240 V CB 0.470 32.420 31.823 0.210 0.000 0.932 240 V HN 0.907 nan 8.190 nan 0.000 0.483 241 W N 0.217 121.459 121.300 -0.097 0.000 3.248 241 W HA 0.563 5.223 4.660 0.000 0.000 0.311 241 W C -1.025 175.410 176.519 -0.141 0.000 1.258 241 W CA -0.091 57.178 57.345 -0.126 0.000 1.191 241 W CB 1.471 30.823 29.460 -0.179 0.000 1.389 241 W HN 0.072 nan 8.180 nan 0.000 0.561 242 T N 1.405 115.451 114.554 -0.847 0.000 2.896 242 T HA 0.940 5.290 4.350 0.001 0.000 0.297 242 T C -0.965 173.017 174.700 -1.196 0.000 1.108 242 T CA -0.367 61.249 62.100 -0.806 0.000 1.004 242 T CB 1.689 70.302 68.868 -0.426 0.000 1.159 242 T HN 1.401 nan 8.240 nan 0.000 0.499 243 A N 1.071 123.416 122.820 -0.792 0.000 2.612 243 A HA 0.815 5.135 4.320 0.001 0.000 0.293 243 A C -1.441 175.968 177.584 -0.292 0.000 1.075 243 A CA -0.853 50.827 52.037 -0.596 0.000 0.680 243 A CB 2.017 20.622 19.000 -0.659 0.000 1.279 243 A HN 1.021 nan 8.150 nan 0.000 0.411 244 Q N 0.318 119.995 119.800 -0.204 0.000 2.315 244 Q HA 0.690 5.031 4.340 0.001 0.000 0.273 244 Q C -1.421 174.508 176.000 -0.117 0.000 1.053 244 Q CA -0.312 55.398 55.803 -0.154 0.000 0.817 244 Q CB 2.417 31.056 28.738 -0.165 0.000 1.326 244 Q HN 0.947 nan 8.270 nan 0.000 0.423 245 T N 2.734 117.226 114.554 -0.102 0.000 2.843 245 T HA 0.609 4.959 4.350 0.001 0.000 0.302 245 T C -1.471 173.178 174.700 -0.086 0.000 1.232 245 T CA -0.450 61.607 62.100 -0.072 0.000 1.009 245 T CB 1.118 69.972 68.868 -0.022 0.000 1.254 245 T HN 0.537 nan 8.240 nan 0.000 0.504 246 I N 2.744 123.275 120.570 -0.065 0.000 2.362 246 I HA 0.569 4.740 4.170 0.001 0.000 0.289 246 I C 0.668 176.766 176.117 -0.031 0.000 0.994 246 I CA -1.053 60.212 61.300 -0.059 0.000 1.158 246 I CB 1.579 39.547 38.000 -0.055 0.000 1.315 246 I HN 0.784 nan 8.210 nan 0.000 0.451 247 A N 9.189 131.994 122.820 -0.025 0.000 2.477 247 A HA 0.400 4.721 4.320 0.001 0.000 0.246 247 A C -2.206 175.370 177.584 -0.013 0.000 1.078 247 A CA -0.950 51.076 52.037 -0.019 0.000 0.770 247 A CB -0.497 18.489 19.000 -0.024 0.000 1.011 247 A HN 0.456 nan 8.150 nan 0.000 0.494 248 P HA 0.082 nan 4.420 nan 0.000 0.271 248 P C -0.773 176.524 177.300 -0.005 0.000 1.216 248 P CA 0.115 63.211 63.100 -0.006 0.000 0.776 248 P CB 0.369 32.067 31.700 -0.005 0.000 0.881 249 D N 1.154 121.553 120.400 -0.000 0.000 2.904 249 D HA -0.126 4.514 4.640 0.001 0.000 0.231 249 D C 0.410 176.712 176.300 0.004 0.000 1.185 249 D CA 1.464 55.466 54.000 0.003 0.000 0.783 249 D CB -1.393 39.409 40.800 0.002 0.000 0.961 249 D HN 0.588 nan 8.370 nan 0.000 0.409 250 S N -1.430 114.275 115.700 0.008 0.000 2.820 250 S HA 0.036 4.507 4.470 0.001 0.000 0.265 250 S C 0.311 174.926 174.600 0.026 0.000 1.043 250 S CA -0.548 57.660 58.200 0.013 0.000 1.245 250 S CB 0.781 63.984 63.200 0.005 0.000 1.187 250 S HN 0.285 nan 8.310 nan 0.000 0.673 251 E N 1.418 121.634 120.200 0.026 0.000 2.493 251 E HA 0.380 4.731 4.350 0.001 0.000 0.255 251 E C 1.212 177.841 176.600 0.048 0.000 0.999 251 E CA 1.227 57.648 56.400 0.035 0.000 0.934 251 E CB -0.329 29.388 29.700 0.028 0.000 0.940 251 E HN 0.677 nan 8.360 nan 0.000 0.473 252 G N 3.046 111.884 108.800 0.063 0.000 2.213 252 G HA2 -0.355 3.605 3.960 0.001 0.000 0.226 252 G HA3 -0.355 3.605 3.960 0.001 0.000 0.226 252 G C 0.985 175.941 174.900 0.093 0.000 0.992 252 G CA 0.331 45.480 45.100 0.082 0.000 0.632 252 G HN 0.768 nan 8.290 nan 0.000 0.511 253 A N -0.359 122.506 122.820 0.075 0.000 1.908 253 A HA 0.351 4.671 4.320 0.001 0.000 0.218 253 A C 1.083 178.724 177.584 0.095 0.000 1.181 253 A CA 1.841 53.921 52.037 0.072 0.000 0.627 253 A CB -0.098 18.931 19.000 0.048 0.000 0.818 253 A HN 0.875 nan 8.150 nan 0.000 0.445 254 I N 0.276 120.913 120.570 0.111 0.000 2.529 254 I HA 0.324 4.495 4.170 0.001 0.000 0.284 254 I C -1.830 174.401 176.117 0.189 0.000 1.088 254 I CA -0.662 60.722 61.300 0.139 0.000 1.062 254 I CB 1.389 39.449 38.000 0.099 0.000 1.218 254 I HN 0.481 nan 8.210 nan 0.000 0.442 255 D N 3.751 124.309 120.400 0.263 0.000 2.857 255 D HA 0.732 5.372 4.640 0.001 0.000 0.227 255 D C -0.472 175.928 176.300 0.167 0.000 1.192 255 D CA -0.463 53.635 54.000 0.163 0.000 0.857 255 D CB 2.374 43.191 40.800 0.029 0.000 1.645 255 D HN 0.575 nan 8.370 nan 0.000 0.482 256 G N 0.220 108.921 108.800 -0.164 0.000 2.519 256 G HA2 0.593 4.553 3.960 0.001 0.000 0.307 256 G HA3 0.593 4.553 3.960 0.001 0.000 0.307 256 G C -1.342 173.158 174.900 -0.667 0.000 1.266 256 G CA -0.758 43.998 45.100 -0.572 0.000 0.970 256 G HN 0.529 nan 8.290 nan 0.000 0.481 257 H N 1.324 120.286 119.070 -0.179 0.000 2.840 257 H HA 0.241 4.797 4.556 0.000 0.000 0.340 257 H C -1.055 174.198 175.328 -0.125 0.000 1.004 257 H CA -0.706 55.275 56.048 -0.112 0.000 1.288 257 H CB 2.383 32.098 29.762 -0.078 0.000 1.607 257 H HN 0.300 nan 8.280 nan 0.000 0.522 258 L N 4.842 126.070 121.223 0.009 0.000 2.268 258 L HA 0.324 4.665 4.340 0.001 0.000 0.289 258 L C -0.326 176.539 176.870 -0.009 0.000 1.064 258 L CA 0.112 54.936 54.840 -0.026 0.000 0.824 258 L CB -0.275 41.764 42.059 -0.033 0.000 1.202 258 L HN 0.599 nan 8.230 nan 0.000 0.433 259 R N 2.991 123.480 120.500 -0.018 0.000 3.045 259 R HA 0.295 4.636 4.340 0.001 0.000 0.245 259 R C 0.742 177.023 176.300 -0.031 0.000 1.333 259 R CA -0.712 55.373 56.100 -0.024 0.000 1.036 259 R CB 0.520 30.803 30.300 -0.027 0.000 1.340 259 R HN 0.459 nan 8.270 nan 0.000 0.488 260 E N 0.770 120.951 120.200 -0.032 0.000 2.267 260 E HA -0.111 4.240 4.350 0.001 0.000 0.197 260 E C 0.916 177.496 176.600 -0.034 0.000 0.998 260 E CA 1.559 57.942 56.400 -0.030 0.000 0.830 260 E CB 0.087 29.770 29.700 -0.028 0.000 0.751 260 E HN 0.529 nan 8.360 nan 0.000 0.491 261 A N 0.437 123.229 122.820 -0.048 0.000 2.379 261 A HA 0.469 4.789 4.320 0.001 0.000 0.236 261 A C 0.889 178.441 177.584 -0.054 0.000 1.272 261 A CA 0.551 52.551 52.037 -0.062 0.000 0.886 261 A CB -0.022 18.913 19.000 -0.108 0.000 0.962 261 A HN 0.270 nan 8.150 nan 0.000 0.504 262 G N -0.912 107.865 108.800 -0.038 0.000 2.512 262 G HA2 0.071 4.031 3.960 0.001 0.000 0.210 262 G HA3 0.071 4.031 3.960 0.001 0.000 0.210 262 G C -0.644 174.226 174.900 -0.050 0.000 1.295 262 G CA -0.225 44.858 45.100 -0.029 0.000 0.934 262 G HN 1.164 nan 8.290 nan 0.000 0.554 263 L N 1.725 122.911 121.223 -0.060 0.000 2.272 263 L HA 0.757 5.097 4.340 0.001 0.000 0.289 263 L C 0.977 177.749 176.870 -0.164 0.000 1.032 263 L CA 0.664 55.422 54.840 -0.137 0.000 0.810 263 L CB 1.191 43.147 42.059 -0.172 0.000 1.205 263 L HN 1.352 nan 8.230 nan 0.000 0.422 264 T N 1.141 115.587 114.554 -0.180 0.000 2.932 264 T HA 0.704 5.054 4.350 0.001 0.000 0.289 264 T C -0.523 174.067 174.700 -0.185 0.000 1.039 264 T CA -0.545 61.497 62.100 -0.097 0.000 1.024 264 T CB 1.229 70.119 68.868 0.036 0.000 1.090 264 T HN 0.240 nan 8.240 nan 0.000 0.496 265 F N 0.457 120.461 119.950 0.090 0.000 2.563 265 F HA 0.607 5.134 4.527 0.000 0.000 0.316 265 F C -0.217 175.583 175.800 -0.000 0.000 1.076 265 F CA -0.745 57.339 58.000 0.139 0.000 0.921 265 F CB 2.190 41.282 39.000 0.153 0.000 1.209 265 F HN 0.710 nan 8.300 nan 0.000 0.462 266 H N 2.541 121.811 119.070 0.333 0.000 2.759 266 H HA 0.659 5.215 4.556 0.001 0.000 0.354 266 H C -1.250 174.197 175.328 0.198 0.000 1.074 266 H CA -0.732 55.467 56.048 0.252 0.000 1.226 266 H CB 1.446 31.352 29.762 0.241 0.000 1.648 266 H HN 0.272 nan 8.280 nan 0.000 0.529 267 L N 1.682 123.054 121.223 0.248 0.000 2.334 267 L HA 0.829 5.169 4.340 0.001 0.000 0.270 267 L C 0.124 177.078 176.870 0.139 0.000 1.018 267 L CA -0.576 54.364 54.840 0.166 0.000 0.811 267 L CB 0.892 43.018 42.059 0.113 0.000 1.271 267 L HN 0.801 nan 8.230 nan 0.000 0.443 268 K N 0.611 121.072 120.400 0.102 0.000 2.619 268 K HA 0.725 5.046 4.320 0.001 0.000 0.251 268 K C -0.111 176.521 176.600 0.052 0.000 0.987 268 K CA -0.223 56.111 56.287 0.078 0.000 0.844 268 K CB 0.866 33.414 32.500 0.082 0.000 1.237 268 K HN 1.375 nan 8.250 nan 0.000 0.447 269 G N 0.039 108.862 108.800 0.039 0.000 2.660 269 G HA2 0.424 4.384 3.960 0.001 0.000 0.215 269 G HA3 0.424 4.384 3.960 0.001 0.000 0.215 269 G C 0.173 175.083 174.900 0.017 0.000 1.345 269 G CA 0.041 45.155 45.100 0.023 0.000 0.877 269 G HN 2.158 nan 8.290 nan 0.000 0.549 270 A N -0.811 122.011 122.820 0.003 0.000 2.273 270 A HA 0.728 5.048 4.320 0.001 0.000 0.320 270 A C 1.314 178.887 177.584 -0.019 0.000 1.358 270 A CA 0.511 52.544 52.037 -0.007 0.000 0.910 270 A CB 1.319 20.310 19.000 -0.014 0.000 1.159 270 A HN 1.777 nan 8.150 nan 0.000 0.526 271 V N 4.109 124.014 119.914 -0.014 0.000 2.287 271 V HA -0.165 3.955 4.120 0.001 0.000 0.248 271 V C -0.344 175.707 176.094 -0.072 0.000 1.053 271 V CA 2.716 64.998 62.300 -0.030 0.000 1.027 271 V CB -1.300 30.519 31.823 -0.007 0.000 0.646 271 V HN 0.695 nan 8.190 nan 0.000 0.447 272 P HA -0.130 nan 4.420 nan 0.000 0.216 272 P C 1.014 178.251 177.300 -0.105 0.000 1.153 272 P CA 1.590 64.634 63.100 -0.095 0.000 0.858 272 P CB -0.051 31.610 31.700 -0.065 0.000 0.789 273 D N -1.118 119.237 120.400 -0.075 0.000 2.117 273 D HA -0.091 4.549 4.640 0.001 0.000 0.198 273 D C 1.884 178.135 176.300 -0.081 0.000 0.982 273 D CA 0.874 54.832 54.000 -0.069 0.000 0.828 273 D CB -0.672 40.101 40.800 -0.045 0.000 0.967 273 D HN 0.147 nan 8.370 nan 0.000 0.464 274 I N 0.036 120.558 120.570 -0.081 0.000 2.226 274 I HA -0.223 3.947 4.170 0.001 0.000 0.245 274 I C 2.203 178.239 176.117 -0.135 0.000 1.100 274 I CA 0.594 61.843 61.300 -0.084 0.000 1.374 274 I CB -0.221 37.742 38.000 -0.062 0.000 1.057 274 I HN -0.061 nan 8.210 nan 0.000 0.413 275 V N 1.005 120.794 119.914 -0.207 0.000 2.261 275 V HA -0.272 3.849 4.120 0.001 0.000 0.246 275 V C 2.659 178.582 176.094 -0.285 0.000 1.047 275 V CA 2.326 64.414 62.300 -0.354 0.000 1.015 275 V CB -0.848 30.614 31.823 -0.602 0.000 0.642 275 V HN 0.601 nan 8.190 nan 0.000 0.446 276 S N -0.061 115.510 115.700 -0.214 0.000 2.419 276 S HA -0.198 4.273 4.470 0.001 0.000 0.233 276 S C 1.814 176.351 174.600 -0.105 0.000 1.016 276 S CA 1.312 59.421 58.200 -0.151 0.000 0.974 276 S CB -0.416 62.715 63.200 -0.115 0.000 0.786 276 S HN 0.647 nan 8.310 nan 0.000 0.492 277 K N 0.948 121.292 120.400 -0.094 0.000 2.305 277 K HA 0.209 4.529 4.320 0.001 0.000 0.199 277 K C 1.177 177.743 176.600 -0.056 0.000 1.047 277 K CA 0.545 56.795 56.287 -0.061 0.000 0.976 277 K CB -0.049 32.422 32.500 -0.049 0.000 0.765 277 K HN 0.378 nan 8.250 nan 0.000 0.474 278 N N 0.528 119.179 118.700 -0.082 0.000 2.220 278 N HA 0.010 4.751 4.740 0.001 0.000 0.195 278 N C 1.366 176.829 175.510 -0.080 0.000 1.123 278 N CA 0.215 53.225 53.050 -0.066 0.000 0.874 278 N CB 0.488 38.935 38.487 -0.066 0.000 0.995 278 N HN 0.053 nan 8.380 nan 0.000 0.498 279 I N 1.549 122.045 120.570 -0.124 0.000 2.252 279 I HA -0.158 4.013 4.170 0.001 0.000 0.245 279 I C 1.916 177.987 176.117 -0.077 0.000 1.102 279 I CA 1.535 62.737 61.300 -0.164 0.000 1.385 279 I CB -0.449 37.436 38.000 -0.192 0.000 1.064 279 I HN -0.042 nan 8.210 nan 0.000 0.414 280 T N 1.756 116.288 114.554 -0.037 0.000 2.720 280 T HA -0.233 4.118 4.350 0.001 0.000 0.268 280 T C 1.750 176.479 174.700 0.048 0.000 1.037 280 T CA 1.979 64.082 62.100 0.005 0.000 1.144 280 T CB -0.337 68.557 68.868 0.044 0.000 0.864 280 T HN 0.534 nan 8.240 nan 0.000 0.444 281 K N 1.689 122.113 120.400 0.041 0.000 2.147 281 K HA 0.137 4.458 4.320 0.001 0.000 0.205 281 K C 2.495 179.149 176.600 0.089 0.000 1.049 281 K CA 1.232 57.556 56.287 0.061 0.000 0.936 281 K CB -0.353 32.171 32.500 0.041 0.000 0.722 281 K HN 0.276 nan 8.250 nan 0.000 0.446 282 A N 1.811 124.688 122.820 0.095 0.000 1.930 282 A HA 0.008 4.329 4.320 0.001 0.000 0.217 282 A C 2.192 179.926 177.584 0.251 0.000 1.175 282 A CA 0.908 53.053 52.037 0.180 0.000 0.627 282 A CB -0.522 18.594 19.000 0.193 0.000 0.815 282 A HN 0.265 nan 8.150 nan 0.000 0.443 283 L N 0.019 121.375 121.223 0.222 0.000 2.072 283 L HA -0.136 4.204 4.340 0.001 0.000 0.205 283 L C 2.724 179.771 176.870 0.295 0.000 1.079 283 L CA 1.416 56.416 54.840 0.267 0.000 0.752 283 L CB -0.557 41.468 42.059 -0.058 0.000 0.906 283 L HN 0.439 nan 8.230 nan 0.000 0.436 284 V N -2.186 117.862 119.914 0.224 0.000 2.343 284 V HA -0.287 3.834 4.120 0.001 0.000 0.247 284 V C 2.188 178.336 176.094 0.091 0.000 1.051 284 V CA 2.112 64.535 62.300 0.204 0.000 1.036 284 V CB -0.872 31.042 31.823 0.152 0.000 0.654 284 V HN 0.578 nan 8.190 nan 0.000 0.451 285 E N 1.125 121.361 120.200 0.060 0.000 2.204 285 E HA -0.081 4.270 4.350 0.001 0.000 0.194 285 E C 2.029 178.497 176.600 -0.221 0.000 0.989 285 E CA 1.252 57.636 56.400 -0.027 0.000 0.824 285 E CB -0.257 29.482 29.700 0.064 0.000 0.756 285 E HN 0.724 nan 8.360 nan 0.000 0.477 286 A N -0.414 122.290 122.820 -0.194 0.000 1.984 286 A HA 0.082 4.402 4.320 0.001 0.000 0.214 286 A C 1.373 178.485 177.584 -0.786 0.000 1.173 286 A CA 0.362 52.058 52.037 -0.568 0.000 0.673 286 A CB -0.141 18.664 19.000 -0.325 0.000 0.830 286 A HN 0.317 nan 8.150 nan 0.000 0.453 287 F N -0.501 119.350 119.950 -0.164 0.000 2.704 287 F HA 0.218 4.746 4.527 0.000 0.000 0.304 287 F C 1.889 177.593 175.800 -0.160 0.000 1.094 287 F CA 0.275 58.175 58.000 -0.167 0.000 1.275 287 F CB 0.186 39.175 39.000 -0.019 0.000 1.073 287 F HN 0.326 nan 8.300 nan 0.000 0.586 288 E N 1.548 121.743 120.200 -0.009 0.000 2.058 288 E HA -0.192 4.158 4.350 0.001 0.000 0.194 288 E C -0.654 175.879 176.600 -0.112 0.000 0.997 288 E CA 1.493 57.871 56.400 -0.036 0.000 0.801 288 E CB -0.835 28.840 29.700 -0.043 0.000 0.746 288 E HN 0.181 nan 8.360 nan 0.000 0.450 289 P HA -0.140 nan 4.420 nan 0.000 0.219 289 P C 0.901 178.063 177.300 -0.230 0.000 1.146 289 P CA 1.091 64.049 63.100 -0.236 0.000 0.808 289 P CB 0.017 31.505 31.700 -0.354 0.000 0.779 290 L N -2.881 118.188 121.223 -0.256 0.000 2.558 290 L HA 0.234 4.574 4.340 0.001 0.000 0.225 290 L C 1.381 178.166 176.870 -0.142 0.000 1.128 290 L CA 0.589 55.260 54.840 -0.281 0.000 0.868 290 L CB -0.874 40.911 42.059 -0.456 0.000 1.006 290 L HN 0.105 nan 8.230 nan 0.000 0.454 291 G N 1.381 110.127 108.800 -0.089 0.000 2.147 291 G HA2 -0.280 3.680 3.960 0.001 0.000 0.244 291 G HA3 -0.280 3.680 3.960 0.001 0.000 0.244 291 G C 0.070 174.949 174.900 -0.035 0.000 1.005 291 G CA -0.096 44.975 45.100 -0.049 0.000 0.713 291 G HN 0.318 nan 8.290 nan 0.000 0.515 292 I N 1.292 121.847 120.570 -0.024 0.000 2.339 292 I HA 0.408 4.579 4.170 0.001 0.000 0.290 292 I C 1.276 177.322 176.117 -0.119 0.000 0.994 292 I CA 0.041 61.308 61.300 -0.054 0.000 1.191 292 I CB 1.791 39.759 38.000 -0.052 0.000 1.343 292 I HN 0.208 nan 8.210 nan 0.000 0.458 293 S N 1.759 117.329 115.700 -0.216 0.000 2.549 293 S HA 0.078 4.548 4.470 0.001 0.000 0.225 293 S C 0.308 174.517 174.600 -0.652 0.000 1.039 293 S CA -0.307 57.673 58.200 -0.365 0.000 0.942 293 S CB 0.105 63.194 63.200 -0.185 0.000 0.881 293 S HN 0.633 nan 8.310 nan 0.000 0.503 294 D N 1.177 121.318 120.400 -0.432 0.000 2.411 294 D HA 0.267 4.908 4.640 0.001 0.000 0.225 294 D C -0.127 176.004 176.300 -0.281 0.000 1.156 294 D CA -0.719 53.083 54.000 -0.330 0.000 0.874 294 D CB 0.175 40.896 40.800 -0.131 0.000 1.034 294 D HN 0.197 nan 8.370 nan 0.000 0.502 295 Y N 1.960 122.302 120.300 0.069 0.000 2.680 295 Y HA 0.025 4.575 4.550 0.000 0.000 0.303 295 Y C 1.753 177.801 175.900 0.247 0.000 1.166 295 Y CA 0.168 58.363 58.100 0.159 0.000 1.344 295 Y CB -0.399 38.249 38.460 0.313 0.000 1.002 295 Y HN 0.462 nan 8.280 nan 0.000 0.537 296 N N -0.671 118.157 118.700 0.213 0.000 2.412 296 N HA -0.055 4.686 4.740 0.001 0.000 0.184 296 N C 1.351 176.959 175.510 0.163 0.000 1.101 296 N CA 0.895 54.052 53.050 0.178 0.000 0.881 296 N CB 0.076 38.620 38.487 0.094 0.000 0.969 296 N HN 0.352 nan 8.380 nan 0.000 0.459 297 S N 0.180 115.954 115.700 0.123 0.000 2.605 297 S HA 0.186 4.657 4.470 0.001 0.000 0.217 297 S C 0.736 175.414 174.600 0.130 0.000 0.958 297 S CA -0.553 57.711 58.200 0.105 0.000 0.919 297 S CB -0.566 62.666 63.200 0.055 0.000 0.780 297 S HN 0.285 nan 8.310 nan 0.000 0.507 298 I N -1.829 118.828 120.570 0.145 0.000 2.934 298 I HA 0.792 4.962 4.170 0.001 0.000 0.306 298 I C -0.590 175.653 176.117 0.210 0.000 1.110 298 I CA -1.907 59.439 61.300 0.076 0.000 1.019 298 I CB 1.532 39.364 38.000 -0.279 0.000 1.227 298 I HN 0.038 nan 8.210 nan 0.000 0.434 299 F N 0.976 120.997 119.950 0.117 0.000 2.389 299 F HA 0.695 5.223 4.527 0.001 0.000 0.337 299 F C -1.170 174.691 175.800 0.102 0.000 1.112 299 F CA -0.758 57.348 58.000 0.176 0.000 1.192 299 F CB 0.329 39.421 39.000 0.153 0.000 1.185 299 F HN 0.444 nan 8.300 nan 0.000 0.552 300 W N 3.579 125.008 121.300 0.215 0.000 2.666 300 W HA 0.702 5.362 4.660 0.000 0.000 0.334 300 W C -1.436 175.167 176.519 0.141 0.000 1.051 300 W CA -0.659 56.760 57.345 0.123 0.000 1.224 300 W CB 1.942 31.483 29.460 0.135 0.000 1.405 300 W HN 0.298 nan 8.180 nan 0.000 0.513 301 I N 3.448 124.187 120.570 0.283 0.000 2.529 301 I HA 0.549 4.719 4.170 0.001 0.000 0.284 301 I C -0.376 175.893 176.117 0.253 0.000 1.088 301 I CA -0.560 60.867 61.300 0.211 0.000 1.062 301 I CB 1.430 39.466 38.000 0.059 0.000 1.218 301 I HN 0.420 nan 8.210 nan 0.000 0.442 302 A N 3.818 126.829 122.820 0.319 0.000 2.356 302 A HA 0.630 4.951 4.320 0.001 0.000 0.310 302 A C -0.905 176.814 177.584 0.225 0.000 1.075 302 A CA -0.683 51.561 52.037 0.345 0.000 0.746 302 A CB 0.569 19.890 19.000 0.535 0.000 1.221 302 A HN 0.739 nan 8.150 nan 0.000 0.443 303 H N 4.157 123.231 119.070 0.005 0.000 3.145 303 H HA 0.244 4.800 4.556 0.001 0.000 0.288 303 H C -1.970 173.485 175.328 0.211 0.000 0.969 303 H CA -1.018 55.056 56.048 0.043 0.000 1.444 303 H CB 0.684 30.394 29.762 -0.087 0.000 1.500 303 H HN 0.326 nan 8.280 nan 0.000 0.552 304 P HA 0.096 nan 4.420 nan 0.000 0.225 304 P C 0.947 178.035 177.300 -0.353 0.000 1.813 304 P CA 0.102 63.078 63.100 -0.207 0.000 1.013 304 P CB 0.110 31.760 31.700 -0.083 0.000 1.961 305 G N 1.321 109.905 108.800 -0.360 0.000 2.469 305 G HA2 0.017 3.977 3.960 0.001 0.000 0.220 305 G HA3 0.017 3.977 3.960 0.001 0.000 0.220 305 G C 0.713 175.611 174.900 -0.004 0.000 1.136 305 G CA 0.687 45.729 45.100 -0.096 0.000 0.759 305 G HN 0.637 nan 8.290 nan 0.000 0.562 306 G N -1.880 106.911 108.800 -0.016 0.000 2.623 306 G HA2 0.522 4.482 3.960 0.001 0.000 0.290 306 G HA3 0.522 4.482 3.960 0.001 0.000 0.290 306 G C -2.181 172.705 174.900 -0.023 0.000 1.437 306 G CA 0.004 45.093 45.100 -0.019 0.000 0.798 306 G HN -0.130 nan 8.290 nan 0.000 0.488 307 P HA -0.026 nan 4.420 nan 0.000 0.219 307 P C 1.825 179.107 177.300 -0.030 0.000 1.150 307 P CA 1.536 64.618 63.100 -0.029 0.000 0.814 307 P CB 0.284 31.962 31.700 -0.037 0.000 0.787 308 A N 0.293 123.093 122.820 -0.034 0.000 1.933 308 A HA -0.123 4.197 4.320 0.001 0.000 0.218 308 A C 2.360 179.916 177.584 -0.047 0.000 1.175 308 A CA 1.158 53.172 52.037 -0.039 0.000 0.628 308 A CB -1.475 17.502 19.000 -0.038 0.000 0.814 308 A HN 0.116 nan 8.150 nan 0.000 0.444 309 I N -0.197 120.346 120.570 -0.044 0.000 2.226 309 I HA -0.270 3.900 4.170 0.001 0.000 0.245 309 I C 2.325 178.415 176.117 -0.046 0.000 1.100 309 I CA 1.151 62.412 61.300 -0.065 0.000 1.374 309 I CB -0.368 37.601 38.000 -0.052 0.000 1.057 309 I HN 0.311 nan 8.210 nan 0.000 0.413 310 L N 0.104 121.318 121.223 -0.015 0.000 2.046 310 L HA -0.218 4.122 4.340 0.001 0.000 0.208 310 L C 2.207 179.047 176.870 -0.050 0.000 1.077 310 L CA 1.238 56.070 54.840 -0.014 0.000 0.747 310 L CB -0.826 41.233 42.059 0.000 0.000 0.896 310 L HN 0.255 nan 8.230 nan 0.000 0.432 311 D N -0.011 120.360 120.400 -0.048 0.000 2.097 311 D HA -0.198 4.443 4.640 0.001 0.000 0.195 311 D C 2.306 178.568 176.300 -0.063 0.000 0.989 311 D CA 1.228 55.196 54.000 -0.053 0.000 0.827 311 D CB -0.162 40.611 40.800 -0.044 0.000 0.966 311 D HN 0.392 nan 8.370 nan 0.000 0.456 312 Q N 0.078 119.838 119.800 -0.066 0.000 2.167 312 Q HA -0.059 4.282 4.340 0.001 0.000 0.202 312 Q C 2.346 178.295 176.000 -0.085 0.000 0.970 312 Q CA 0.522 56.283 55.803 -0.071 0.000 0.855 312 Q CB 0.230 28.923 28.738 -0.075 0.000 0.911 312 Q HN 0.129 nan 8.270 nan 0.000 0.438 313 V N 0.891 120.746 119.914 -0.099 0.000 2.307 313 V HA -0.253 3.867 4.120 0.001 0.000 0.245 313 V C 2.117 178.118 176.094 -0.155 0.000 1.045 313 V CA 1.970 64.199 62.300 -0.118 0.000 1.024 313 V CB -0.449 31.313 31.823 -0.101 0.000 0.651 313 V HN 0.395 nan 8.190 nan 0.000 0.449 314 E N -0.269 119.835 120.200 -0.161 0.000 2.085 314 E HA -0.282 4.068 4.350 0.001 0.000 0.194 314 E C 2.285 178.820 176.600 -0.108 0.000 0.994 314 E CA 1.599 57.896 56.400 -0.171 0.000 0.801 314 E CB -0.038 29.580 29.700 -0.136 0.000 0.743 314 E HN 0.674 nan 8.360 nan 0.000 0.453 315 Q N -0.075 119.678 119.800 -0.078 0.000 2.123 315 Q HA -0.162 4.179 4.340 0.001 0.000 0.199 315 Q C 2.116 178.095 176.000 -0.036 0.000 0.966 315 Q CA 1.268 57.041 55.803 -0.050 0.000 0.845 315 Q CB -0.055 28.657 28.738 -0.043 0.000 0.907 315 Q HN 0.003 nan 8.270 nan 0.000 0.439 316 K N 1.146 121.521 120.400 -0.043 0.000 2.097 316 K HA -0.118 4.202 4.320 0.001 0.000 0.206 316 K C 1.369 177.975 176.600 0.010 0.000 1.049 316 K CA 1.209 57.483 56.287 -0.021 0.000 0.933 316 K CB 0.047 32.526 32.500 -0.036 0.000 0.717 316 K HN 0.132 nan 8.250 nan 0.000 0.442 317 L N -0.153 121.072 121.223 0.003 0.000 2.667 317 L HA 0.380 4.721 4.340 0.001 0.000 0.232 317 L C 0.265 177.175 176.870 0.066 0.000 1.138 317 L CA 0.042 54.929 54.840 0.079 0.000 0.921 317 L CB 0.078 42.190 42.059 0.088 0.000 1.180 317 L HN 0.218 nan 8.230 nan 0.000 0.487 318 A N 1.065 123.891 122.820 0.010 0.000 2.610 318 A HA -0.199 4.121 4.320 0.001 0.000 0.299 318 A C 0.183 177.762 177.584 -0.007 0.000 1.487 318 A CA 0.513 52.551 52.037 0.002 0.000 0.743 318 A CB -2.309 16.704 19.000 0.021 0.000 1.070 318 A HN 0.359 nan 8.150 nan 0.000 0.439 319 L N 0.051 121.240 121.223 -0.057 0.000 2.395 319 L HA 0.301 4.641 4.340 0.001 0.000 0.269 319 L C 1.089 177.921 176.870 -0.063 0.000 1.133 319 L CA -0.512 54.276 54.840 -0.086 0.000 0.812 319 L CB 0.760 42.675 42.059 -0.239 0.000 1.125 319 L HN 0.418 nan 8.230 nan 0.000 0.452 320 K N 2.761 123.140 120.400 -0.035 0.000 2.319 320 K HA 0.092 4.412 4.320 0.001 0.000 0.265 320 K C -1.628 174.953 176.600 -0.032 0.000 1.000 320 K CA -1.334 54.942 56.287 -0.018 0.000 0.943 320 K CB 0.352 32.856 32.500 0.006 0.000 0.950 320 K HN 0.280 nan 8.250 nan 0.000 0.485 321 P HA -0.205 nan 4.420 nan 0.000 0.216 321 P C 0.249 177.544 177.300 -0.009 0.000 1.150 321 P CA 1.387 64.475 63.100 -0.021 0.000 0.843 321 P CB 0.225 31.919 31.700 -0.011 0.000 0.787 322 E N -0.525 119.680 120.200 0.008 0.000 2.265 322 E HA -0.154 4.196 4.350 0.001 0.000 0.196 322 E C 1.766 178.392 176.600 0.044 0.000 0.996 322 E CA 0.854 57.271 56.400 0.029 0.000 0.832 322 E CB -0.674 29.050 29.700 0.040 0.000 0.756 322 E HN 0.202 nan 8.360 nan 0.000 0.491 323 K N 0.127 120.538 120.400 0.019 0.000 2.063 323 K HA -0.043 4.277 4.320 0.001 0.000 0.208 323 K C 1.440 178.068 176.600 0.045 0.000 1.048 323 K CA 1.016 57.319 56.287 0.027 0.000 0.928 323 K CB -0.146 32.280 32.500 -0.123 0.000 0.713 323 K HN 0.256 nan 8.250 nan 0.000 0.442 324 M N 1.312 120.908 119.600 -0.007 0.000 2.505 324 M HA 0.034 4.514 4.480 0.001 0.000 0.230 324 M C 0.707 177.045 176.300 0.064 0.000 1.153 324 M CA 0.164 55.482 55.300 0.030 0.000 0.997 324 M CB -0.659 31.928 32.600 -0.022 0.000 1.606 324 M HN 0.010 nan 8.290 nan 0.000 0.481 325 N N 2.010 120.752 118.700 0.070 0.000 2.036 325 N HA -0.148 4.592 4.740 0.001 0.000 0.195 325 N C 1.769 177.335 175.510 0.093 0.000 1.037 325 N CA 2.080 55.173 53.050 0.071 0.000 0.855 325 N CB -0.222 38.308 38.487 0.072 0.000 1.033 325 N HN 0.412 nan 8.380 nan 0.000 0.423 326 A N -0.056 122.837 122.820 0.122 0.000 1.902 326 A HA -0.116 4.205 4.320 0.001 0.000 0.217 326 A C 2.394 180.065 177.584 0.145 0.000 1.181 326 A CA 2.085 54.206 52.037 0.140 0.000 0.623 326 A CB -1.093 18.005 19.000 0.163 0.000 0.818 326 A HN 0.354 nan 8.150 nan 0.000 0.443 327 T N -0.259 114.383 114.554 0.147 0.000 2.674 327 T HA -0.136 4.214 4.350 0.001 0.000 0.265 327 T C 2.044 176.806 174.700 0.104 0.000 1.039 327 T CA 1.602 63.785 62.100 0.139 0.000 1.150 327 T CB -0.247 68.713 68.868 0.152 0.000 0.864 327 T HN 0.510 nan 8.240 nan 0.000 0.427 328 R N 0.641 121.189 120.500 0.080 0.000 2.152 328 R HA -0.062 4.278 4.340 0.001 0.000 0.232 328 R C 2.500 178.832 176.300 0.055 0.000 1.117 328 R CA 1.145 57.276 56.100 0.052 0.000 0.981 328 R CB -0.144 30.175 30.300 0.032 0.000 0.870 328 R HN 0.385 nan 8.270 nan 0.000 0.451 329 E N 0.692 120.939 120.200 0.077 0.000 2.072 329 E HA -0.120 4.231 4.350 0.001 0.000 0.191 329 E C 1.745 178.409 176.600 0.106 0.000 0.985 329 E CA 1.149 57.596 56.400 0.079 0.000 0.801 329 E CB -0.003 29.757 29.700 0.100 0.000 0.750 329 E HN 0.024 nan 8.360 nan 0.000 0.452 330 V N 0.730 120.746 119.914 0.169 0.000 2.358 330 V HA -0.180 3.941 4.120 0.001 0.000 0.246 330 V C 2.390 178.590 176.094 0.177 0.000 1.047 330 V CA 1.541 64.003 62.300 0.270 0.000 1.035 330 V CB -0.571 31.405 31.823 0.255 0.000 0.658 330 V HN 0.349 nan 8.190 nan 0.000 0.452 331 L N 0.097 121.374 121.223 0.090 0.000 2.046 331 L HA -0.122 4.218 4.340 0.001 0.000 0.208 331 L C 2.564 179.439 176.870 0.010 0.000 1.077 331 L CA 2.443 57.307 54.840 0.040 0.000 0.747 331 L CB -0.784 41.284 42.059 0.015 0.000 0.896 331 L HN 0.309 nan 8.230 nan 0.000 0.432 332 S N -1.072 114.627 115.700 -0.002 0.000 2.368 332 S HA -0.125 4.346 4.470 0.001 0.000 0.224 332 S C 1.819 176.362 174.600 -0.095 0.000 1.029 332 S CA 1.226 59.401 58.200 -0.041 0.000 0.988 332 S CB -0.274 62.908 63.200 -0.029 0.000 0.838 332 S HN 0.584 nan 8.310 nan 0.000 0.462 333 E N -0.770 119.339 120.200 -0.152 0.000 2.385 333 E HA 0.082 4.432 4.350 0.001 0.000 0.194 333 E C 0.455 176.707 176.600 -0.580 0.000 1.013 333 E CA 0.617 56.777 56.400 -0.400 0.000 0.866 333 E CB 0.116 29.460 29.700 -0.593 0.000 0.832 333 E HN 0.735 nan 8.360 nan 0.000 0.500 334 Y N -1.021 119.306 120.300 0.045 0.000 2.459 334 Y HA 0.337 4.887 4.550 0.001 0.000 0.271 334 Y C 1.172 177.060 175.900 -0.020 0.000 1.063 334 Y CA 0.191 58.312 58.100 0.035 0.000 1.216 334 Y CB 0.857 39.236 38.460 -0.134 0.000 1.335 334 Y HN 0.031 nan 8.280 nan 0.000 0.550 335 G N 1.623 110.473 108.800 0.083 0.000 2.741 335 G HA2 -0.296 3.664 3.960 0.001 0.000 0.222 335 G HA3 -0.296 3.664 3.960 0.001 0.000 0.222 335 G C -0.655 174.281 174.900 0.059 0.000 1.364 335 G CA -0.403 44.724 45.100 0.046 0.000 0.866 335 G HN 0.270 nan 8.290 nan 0.000 0.555 336 N N 0.547 119.303 118.700 0.093 0.000 2.415 336 N HA 0.373 5.113 4.740 0.001 0.000 0.250 336 N C 1.072 176.667 175.510 0.142 0.000 1.127 336 N CA -0.157 52.968 53.050 0.125 0.000 0.945 336 N CB 0.030 38.655 38.487 0.230 0.000 1.196 336 N HN 0.480 nan 8.380 nan 0.000 0.499 337 M N 2.218 121.850 119.600 0.054 0.000 2.723 337 M HA 0.065 4.546 4.480 0.001 0.000 0.270 337 M C 1.007 177.322 176.300 0.025 0.000 1.282 337 M CA -0.258 55.047 55.300 0.007 0.000 0.995 337 M CB -0.409 32.106 32.600 -0.141 0.000 1.430 337 M HN 0.645 nan 8.290 nan 0.000 0.477 338 S N 1.042 116.786 115.700 0.074 0.000 3.938 338 S HA -0.314 4.157 4.470 0.001 0.000 0.624 338 S C 1.509 176.110 174.600 0.003 0.000 2.186 338 S CA 2.072 60.287 58.200 0.025 0.000 4.144 338 S CB -1.270 61.875 63.200 -0.092 0.000 0.230 338 S HN 0.751 nan 8.310 nan 0.000 0.755 339 S N 1.640 117.288 115.700 -0.087 0.000 2.420 339 S HA -0.026 4.445 4.470 0.001 0.000 0.237 339 S C 1.971 176.565 174.600 -0.009 0.000 1.023 339 S CA 2.091 60.233 58.200 -0.098 0.000 0.991 339 S CB -1.072 62.052 63.200 -0.127 0.000 0.792 339 S HN 1.643 nan 8.310 nan 0.000 0.488 340 A N 0.554 123.397 122.820 0.039 0.000 2.066 340 A HA 0.062 4.383 4.320 0.001 0.000 0.218 340 A C 2.421 180.123 177.584 0.195 0.000 1.157 340 A CA 0.992 53.107 52.037 0.131 0.000 0.670 340 A CB -1.457 17.649 19.000 0.177 0.000 0.804 340 A HN 0.706 nan 8.150 nan 0.000 0.453 341 C N -0.636 118.733 119.300 0.114 0.000 2.367 341 C HA -0.200 4.260 4.460 0.001 0.000 0.276 341 C C 2.811 177.911 174.990 0.184 0.000 1.195 341 C CA 1.656 60.746 59.018 0.120 0.000 1.756 341 C CB -1.541 26.304 27.740 0.175 0.000 2.046 341 C HN 0.710 nan 8.230 nan 0.000 0.453 342 V N -0.050 119.962 119.914 0.163 0.000 2.568 342 V HA -0.166 3.955 4.120 0.001 0.000 0.253 342 V C 1.935 178.087 176.094 0.097 0.000 1.072 342 V CA 1.997 64.365 62.300 0.114 0.000 1.084 342 V CB -0.992 30.863 31.823 0.053 0.000 0.676 342 V HN 0.644 nan 8.190 nan 0.000 0.469 343 L N -1.952 119.341 121.223 0.117 0.000 2.131 343 L HA 0.070 4.410 4.340 0.001 0.000 0.206 343 L C 2.548 179.473 176.870 0.093 0.000 1.087 343 L CA 1.316 56.199 54.840 0.072 0.000 0.767 343 L CB -0.599 41.481 42.059 0.035 0.000 0.917 343 L HN 0.254 nan 8.230 nan 0.000 0.441 344 F N 0.554 120.487 119.950 -0.029 0.000 2.186 344 F HA -0.166 4.361 4.527 0.001 0.000 0.299 344 F C 2.365 178.180 175.800 0.024 0.000 1.090 344 F CA 1.346 59.319 58.000 -0.046 0.000 1.307 344 F CB -0.348 38.581 39.000 -0.118 0.000 1.019 344 F HN -0.074 nan 8.300 nan 0.000 0.489 345 I N -0.605 120.111 120.570 0.242 0.000 2.315 345 I HA -0.303 3.867 4.170 0.001 0.000 0.248 345 I C 2.245 178.446 176.117 0.140 0.000 1.117 345 I CA 1.099 62.510 61.300 0.184 0.000 1.404 345 I CB -0.536 37.562 38.000 0.163 0.000 1.071 345 I HN 0.108 nan 8.210 nan 0.000 0.419 346 L N 0.327 121.606 121.223 0.093 0.000 2.046 346 L HA -0.258 4.082 4.340 0.001 0.000 0.208 346 L C 2.249 179.232 176.870 0.187 0.000 1.077 346 L CA 1.489 56.374 54.840 0.075 0.000 0.747 346 L CB -0.593 41.467 42.059 0.003 0.000 0.896 346 L HN 0.270 nan 8.230 nan 0.000 0.432 347 D N -0.133 120.335 120.400 0.113 0.000 2.097 347 D HA -0.237 4.403 4.640 0.001 0.000 0.197 347 D C 2.044 178.403 176.300 0.097 0.000 0.984 347 D CA 1.135 55.181 54.000 0.075 0.000 0.826 347 D CB 0.168 40.945 40.800 -0.039 0.000 0.973 347 D HN 0.180 nan 8.370 nan 0.000 0.460 348 E N 0.003 120.278 120.200 0.125 0.000 2.051 348 E HA -0.195 4.155 4.350 0.001 0.000 0.192 348 E C 2.184 178.860 176.600 0.126 0.000 0.991 348 E CA 1.178 57.659 56.400 0.136 0.000 0.799 348 E CB -0.500 29.305 29.700 0.176 0.000 0.748 348 E HN 0.415 nan 8.360 nan 0.000 0.449 349 M N 0.289 119.979 119.600 0.150 0.000 2.086 349 M HA -0.230 4.250 4.480 0.001 0.000 0.261 349 M C 2.209 178.583 176.300 0.123 0.000 1.067 349 M CA 2.400 57.791 55.300 0.150 0.000 1.116 349 M CB -0.173 32.541 32.600 0.191 0.000 1.348 349 M HN 0.138 nan 8.290 nan 0.000 0.407 350 R N 0.020 120.613 120.500 0.155 0.000 2.092 350 R HA -0.056 4.284 4.340 0.001 0.000 0.231 350 R C 1.836 178.134 176.300 -0.003 0.000 1.119 350 R CA 1.616 57.736 56.100 0.033 0.000 0.970 350 R CB -0.710 29.577 30.300 -0.021 0.000 0.864 350 R HN 0.333 nan 8.270 nan 0.000 0.440 351 K N 0.419 120.836 120.400 0.029 0.000 2.057 351 K HA 0.004 4.324 4.320 0.001 0.000 0.206 351 K C 1.961 178.573 176.600 0.019 0.000 1.050 351 K CA 1.154 57.451 56.287 0.017 0.000 0.935 351 K CB 0.024 32.543 32.500 0.032 0.000 0.715 351 K HN 0.034 nan 8.250 nan 0.000 0.439 352 K N 0.584 121.006 120.400 0.037 0.000 2.097 352 K HA -0.010 4.310 4.320 0.001 0.000 0.205 352 K C 2.168 178.778 176.600 0.017 0.000 1.050 352 K CA 1.026 57.333 56.287 0.034 0.000 0.938 352 K CB -0.128 32.404 32.500 0.053 0.000 0.718 352 K HN -0.005 nan 8.250 nan 0.000 0.442 353 S N 0.446 116.149 115.700 0.005 0.000 2.383 353 S HA -0.089 4.382 4.470 0.001 0.000 0.227 353 S C 1.963 176.545 174.600 -0.030 0.000 1.026 353 S CA 1.552 59.741 58.200 -0.018 0.000 0.981 353 S CB -0.175 62.995 63.200 -0.050 0.000 0.818 353 S HN 0.362 nan 8.310 nan 0.000 0.472 354 T N 1.834 116.368 114.554 -0.033 0.000 2.770 354 T HA -0.102 4.248 4.350 0.001 0.000 0.263 354 T C 1.958 176.646 174.700 -0.019 0.000 1.039 354 T CA 1.216 63.295 62.100 -0.036 0.000 1.142 354 T CB -0.274 68.570 68.868 -0.040 0.000 0.868 354 T HN 0.467 nan 8.240 nan 0.000 0.435 355 Q N 1.076 120.871 119.800 -0.008 0.000 2.061 355 Q HA -0.138 4.202 4.340 0.001 0.000 0.204 355 Q C 1.319 177.319 176.000 0.001 0.000 0.984 355 Q CA 1.371 57.173 55.803 -0.000 0.000 0.846 355 Q CB -0.085 28.659 28.738 0.010 0.000 0.902 355 Q HN 0.334 nan 8.270 nan 0.000 0.421 356 N N -0.475 118.227 118.700 0.003 0.000 2.383 356 N HA 0.086 4.826 4.740 0.001 0.000 0.192 356 N C 0.203 175.712 175.510 -0.001 0.000 1.141 356 N CA 0.935 53.988 53.050 0.004 0.000 0.851 356 N CB 0.802 39.296 38.487 0.011 0.000 0.976 356 N HN 0.472 nan 8.380 nan 0.000 0.465 357 G N 0.546 109.341 108.800 -0.008 0.000 2.198 357 G HA2 -0.226 3.735 3.960 0.001 0.000 0.257 357 G HA3 -0.226 3.735 3.960 0.001 0.000 0.257 357 G C -0.140 174.750 174.900 -0.015 0.000 1.042 357 G CA -0.288 44.804 45.100 -0.013 0.000 0.791 357 G HN 0.145 nan 8.290 nan 0.000 0.502 358 L N -0.408 120.803 121.223 -0.020 0.000 2.453 358 L HA 0.340 4.680 4.340 0.001 0.000 0.261 358 L C 1.643 178.491 176.870 -0.037 0.000 1.179 358 L CA 0.043 54.869 54.840 -0.023 0.000 0.813 358 L CB 0.812 42.856 42.059 -0.024 0.000 1.110 358 L HN 0.019 nan 8.230 nan 0.000 0.466 359 K N 0.502 120.881 120.400 -0.036 0.000 2.459 359 K HA 0.039 4.360 4.320 0.001 0.000 0.193 359 K C 0.584 177.143 176.600 -0.069 0.000 1.030 359 K CA 0.266 56.526 56.287 -0.045 0.000 1.026 359 K CB -0.012 32.469 32.500 -0.032 0.000 0.809 359 K HN 0.838 nan 8.250 nan 0.000 0.504 360 T N -3.613 110.888 114.554 -0.088 0.000 2.864 360 T HA 0.170 4.520 4.350 0.001 0.000 0.299 360 T C 0.970 175.561 174.700 -0.182 0.000 1.166 360 T CA -0.553 61.467 62.100 -0.134 0.000 1.007 360 T CB 1.651 70.442 68.868 -0.130 0.000 1.219 360 T HN 0.010 nan 8.240 nan 0.000 0.506 361 T N -1.876 112.515 114.554 -0.271 0.000 3.051 361 T HA 0.182 4.533 4.350 0.001 0.000 0.269 361 T C 1.389 175.899 174.700 -0.317 0.000 1.127 361 T CA 0.689 62.577 62.100 -0.353 0.000 1.107 361 T CB -0.571 67.893 68.868 -0.673 0.000 0.898 361 T HN 1.066 nan 8.240 nan 0.000 0.517 362 G N 1.137 109.678 108.800 -0.431 0.000 4.420 362 G HA2 0.428 4.388 3.960 0.001 0.000 0.299 362 G HA3 0.428 4.388 3.960 0.001 0.000 0.299 362 G C -0.141 174.553 174.900 -0.345 0.000 1.343 362 G CA -0.777 43.805 45.100 -0.864 0.000 1.272 362 G HN 0.498 nan 8.290 nan 0.000 0.610 363 E N -0.800 119.316 120.200 -0.139 0.000 2.476 363 E HA -0.286 4.064 4.350 0.001 0.000 0.251 363 E C 1.527 178.130 176.600 0.006 0.000 1.130 363 E CA 0.526 56.918 56.400 -0.012 0.000 0.736 363 E CB -1.460 28.285 29.700 0.076 0.000 1.298 363 E HN 1.298 nan 8.360 nan 0.000 0.400 364 G N -0.753 108.025 108.800 -0.036 0.000 2.179 364 G HA2 -0.345 3.616 3.960 0.001 0.000 0.260 364 G HA3 -0.345 3.616 3.960 0.001 0.000 0.260 364 G C 0.347 175.257 174.900 0.017 0.000 0.977 364 G CA 0.696 45.788 45.100 -0.013 0.000 0.641 364 G HN 0.278 nan 8.290 nan 0.000 0.533 365 L N -0.312 120.948 121.223 0.061 0.000 2.400 365 L HA 0.594 4.934 4.340 0.001 0.000 0.264 365 L C 1.583 178.529 176.870 0.126 0.000 1.061 365 L CA -0.154 54.771 54.840 0.142 0.000 0.799 365 L CB 1.110 43.341 42.059 0.286 0.000 1.240 365 L HN 0.260 nan 8.230 nan 0.000 0.461 366 E N 0.433 120.681 120.200 0.081 0.000 2.057 366 E HA -0.011 4.339 4.350 0.001 0.000 0.190 366 E C -0.388 176.132 176.600 -0.133 0.000 0.969 366 E CA 0.299 56.608 56.400 -0.151 0.000 0.812 366 E CB 0.187 29.651 29.700 -0.393 0.000 0.777 366 E HN 0.484 nan 8.360 nan 0.000 0.455 367 W N -0.297 121.162 121.300 0.265 0.000 2.578 367 W HA 0.656 5.317 4.660 0.001 0.000 0.353 367 W C 0.251 176.613 176.519 -0.262 0.000 1.088 367 W CA -0.490 56.944 57.345 0.148 0.000 1.235 367 W CB 1.709 31.265 29.460 0.160 0.000 1.362 367 W HN 0.099 nan 8.180 nan 0.000 0.592 368 G N -0.203 108.315 108.800 -0.469 0.000 2.682 368 G HA2 0.602 4.562 3.960 0.001 0.000 0.290 368 G HA3 0.602 4.562 3.960 0.001 0.000 0.290 368 G C -2.257 172.278 174.900 -0.609 0.000 1.425 368 G CA -0.802 43.421 45.100 -1.462 0.000 0.807 368 G HN 0.562 nan 8.290 nan 0.000 0.482 369 V N -0.088 119.414 119.914 -0.686 0.000 2.888 369 V HA 0.834 4.954 4.120 0.001 0.000 0.309 369 V C -1.438 174.296 176.094 -0.600 0.000 1.114 369 V CA -0.886 61.077 62.300 -0.562 0.000 0.940 369 V CB 1.841 33.295 31.823 -0.614 0.000 1.021 369 V HN 0.910 nan 8.190 nan 0.000 0.426 370 L N 5.755 126.627 121.223 -0.585 0.000 2.385 370 L HA 0.742 5.083 4.340 0.001 0.000 0.273 370 L C -1.844 174.716 176.870 -0.517 0.000 0.990 370 L CA -0.293 54.306 54.840 -0.402 0.000 0.821 370 L CB 1.678 43.585 42.059 -0.254 0.000 1.279 370 L HN 0.646 nan 8.230 nan 0.000 0.412 371 F N 2.572 122.422 119.950 -0.166 0.000 2.520 371 F HA 0.746 5.274 4.527 0.001 0.000 0.322 371 F C 0.660 176.126 175.800 -0.557 0.000 1.103 371 F CA -0.740 57.069 58.000 -0.318 0.000 0.926 371 F CB 2.272 41.099 39.000 -0.287 0.000 1.154 371 F HN 0.437 nan 8.300 nan 0.000 0.453 372 G N 2.531 111.149 108.800 -0.303 0.000 2.513 372 G HA2 0.667 4.627 3.960 0.001 0.000 0.317 372 G HA3 0.667 4.627 3.960 0.001 0.000 0.317 372 G C -1.894 172.829 174.900 -0.295 0.000 1.277 372 G CA -0.406 44.507 45.100 -0.312 0.000 0.955 372 G HN 0.276 nan 8.290 nan 0.000 0.484 373 F N 0.665 120.709 119.950 0.156 0.000 2.551 373 F HA 0.887 5.415 4.527 0.001 0.000 0.316 373 F C 0.654 176.551 175.800 0.161 0.000 1.089 373 F CA -0.839 57.261 58.000 0.167 0.000 0.915 373 F CB 2.513 41.630 39.000 0.196 0.000 1.186 373 F HN 0.859 nan 8.300 nan 0.000 0.456 374 G N 1.011 110.063 108.800 0.419 0.000 2.427 374 G HA2 0.511 4.471 3.960 0.001 0.000 0.306 374 G HA3 0.511 4.471 3.960 0.001 0.000 0.306 374 G C -3.394 171.720 174.900 0.356 0.000 1.280 374 G CA -1.238 44.090 45.100 0.380 0.000 0.837 374 G HN 0.269 nan 8.290 nan 0.000 0.482 375 P HA 0.249 nan 4.420 nan 0.000 0.264 375 P C 0.865 178.300 177.300 0.225 0.000 1.173 375 P CA 2.238 65.497 63.100 0.265 0.000 0.761 375 P CB 0.480 32.345 31.700 0.274 0.000 0.794 376 G N 2.780 111.659 108.800 0.132 0.000 2.295 376 G HA2 -0.301 3.660 3.960 0.001 0.000 0.287 376 G HA3 -0.301 3.660 3.960 0.001 0.000 0.287 376 G C 0.281 175.199 174.900 0.029 0.000 1.055 376 G CA -0.231 44.908 45.100 0.066 0.000 0.922 376 G HN 0.683 nan 8.290 nan 0.000 0.503 377 L N -0.245 121.012 121.223 0.056 0.000 3.944 377 L HA -0.195 4.145 4.340 0.001 0.000 0.497 377 L C 0.729 177.591 176.870 -0.013 0.000 1.023 377 L CA 1.366 56.230 54.840 0.039 0.000 0.717 377 L CB -0.873 41.199 42.059 0.021 0.000 1.066 377 L HN 0.441 nan 8.230 nan 0.000 0.715 378 T N 3.680 118.204 114.554 -0.051 0.000 2.867 378 T HA 0.655 5.005 4.350 0.001 0.000 0.282 378 T C 0.189 174.843 174.700 -0.077 0.000 1.000 378 T CA -0.408 61.553 62.100 -0.231 0.000 1.042 378 T CB 1.853 70.237 68.868 -0.806 0.000 0.973 378 T HN 0.225 nan 8.240 nan 0.000 0.465 379 I N 2.831 123.374 120.570 -0.045 0.000 2.410 379 I HA 0.305 4.476 4.170 0.001 0.000 0.286 379 I C 0.007 176.150 176.117 0.044 0.000 1.009 379 I CA -0.762 60.617 61.300 0.131 0.000 1.111 379 I CB 1.578 39.687 38.000 0.181 0.000 1.262 379 I HN 0.416 nan 8.210 nan 0.000 0.443 380 E N 4.848 125.080 120.200 0.053 0.000 2.175 380 E HA 0.444 4.794 4.350 0.001 0.000 0.278 380 E C -0.818 175.813 176.600 0.053 0.000 0.969 380 E CA -0.375 56.023 56.400 -0.003 0.000 0.796 380 E CB 2.372 32.073 29.700 0.001 0.000 1.104 380 E HN 0.421 nan 8.360 nan 0.000 0.395 381 T N 1.562 116.091 114.554 -0.042 0.000 2.812 381 T HA 0.414 4.765 4.350 0.001 0.000 0.282 381 T C -0.425 174.118 174.700 -0.261 0.000 0.990 381 T CA -0.570 61.449 62.100 -0.135 0.000 0.960 381 T CB 1.355 70.226 68.868 0.005 0.000 0.948 381 T HN 0.092 nan 8.240 nan 0.000 0.438 382 V N 3.764 123.489 119.914 -0.314 0.000 2.443 382 V HA 0.373 4.493 4.120 0.001 0.000 0.293 382 V C -0.074 175.881 176.094 -0.232 0.000 1.021 382 V CA -0.860 61.295 62.300 -0.242 0.000 0.848 382 V CB 1.775 33.479 31.823 -0.199 0.000 0.998 382 V HN 0.740 nan 8.190 nan 0.000 0.424 383 V N 6.837 126.675 119.914 -0.125 0.000 2.498 383 V HA 0.476 4.596 4.120 0.001 0.000 0.279 383 V C 0.032 176.127 176.094 0.001 0.000 1.048 383 V CA -0.124 62.107 62.300 -0.115 0.000 0.967 383 V CB 1.328 33.067 31.823 -0.140 0.000 0.988 383 V HN 0.633 nan 8.190 nan 0.000 0.473 384 L N 4.761 126.004 121.223 0.034 0.000 2.309 384 L HA 0.733 5.073 4.340 0.001 0.000 0.261 384 L C -0.228 176.856 176.870 0.357 0.000 1.021 384 L CA -0.823 54.114 54.840 0.161 0.000 0.823 384 L CB 2.244 44.358 42.059 0.093 0.000 1.366 384 L HN 0.534 nan 8.230 nan 0.000 0.423 385 R N 0.361 121.090 120.500 0.383 0.000 2.621 385 R HA 0.534 4.874 4.340 0.001 0.000 0.292 385 R C -0.471 176.023 176.300 0.323 0.000 0.969 385 R CA -0.374 55.871 56.100 0.242 0.000 0.887 385 R CB 2.042 32.340 30.300 -0.003 0.000 1.180 385 R HN 0.853 nan 8.270 nan 0.000 0.450 386 S N 1.612 117.469 115.700 0.261 0.000 2.661 386 S HA 0.469 4.940 4.470 0.001 0.000 0.265 386 S C -0.165 174.390 174.600 -0.076 0.000 1.225 386 S CA -0.664 57.588 58.200 0.086 0.000 0.986 386 S CB 1.415 64.558 63.200 -0.096 0.000 1.008 386 S HN 0.273 nan 8.310 nan 0.000 0.565 387 V N 0.796 120.599 119.914 -0.186 0.000 2.604 387 V HA 0.692 4.813 4.120 0.001 0.000 0.305 387 V C 0.490 176.488 176.094 -0.159 0.000 1.043 387 V CA -0.823 61.378 62.300 -0.165 0.000 0.888 387 V CB 1.297 33.004 31.823 -0.193 0.000 0.995 387 V HN 1.224 nan 8.190 nan 0.000 0.429 388 A N 4.436 127.186 122.820 -0.117 0.000 2.546 388 A HA 0.503 4.823 4.320 0.001 0.000 0.243 388 A C 0.114 177.638 177.584 -0.100 0.000 1.063 388 A CA 0.369 52.348 52.037 -0.098 0.000 0.757 388 A CB -0.708 18.248 19.000 -0.073 0.000 0.991 388 A HN 1.046 nan 8.150 nan 0.000 0.503 389 I N 0.000 120.514 120.570 -0.094 0.000 2.984 389 I HA 0.000 4.170 4.170 0.001 0.000 0.288 389 I CA 0.000 61.248 61.300 -0.086 0.000 1.566 389 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494