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 3m4u_1_A DATA FIRST_RESID 6 DATA SEQUENCE SFPMAQLSTR AQYSRMQREF VQLQRQENPR NINFTTSLKN RHKNRYLDIL DATA SEQUENCE ANEETIYPPV XXXXXXXXGR YPYINGNLID LDLPHTFVAC QAPVPQGVPD DATA SEQUENCE FLETLSEKKV DLVVMLTKLR EGGVLKAERY WPEEEEDSLS FPESGHDAIK DATA SEQUENCE VTRDXXXSYE VDAELDIVRR PLVIHVPGKP MHRVLQVQYV GWPDHGVPES DATA SEQUENCE AASFDELLSV IKNCVTTSPI LVHCSAGIGR TGTLIGAYAA LLHIERGILT DATA SEQUENCE DSTVYSIVAA MKQKRFGMVQ RLEQYAVIYM TVLGRLGVDI SGLVST 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.737 174.600 0.228 0.000 1.055 6 S CA 0.000 58.277 58.200 0.129 0.000 1.107 6 S CB 0.000 63.269 63.200 0.115 0.000 0.593 7 F N 3.583 123.553 119.950 0.033 0.000 2.564 7 F HA 0.582 5.109 4.527 -0.000 0.000 0.361 7 F C -2.457 173.366 175.800 0.037 0.000 1.161 7 F CA -2.106 55.922 58.000 0.045 0.000 1.198 7 F CB 1.830 40.862 39.000 0.052 0.000 1.424 7 F HN -0.023 nan 8.300 nan 0.000 0.517 8 P HA -0.237 nan 4.420 nan 0.000 0.220 8 P C 1.902 179.058 177.300 -0.240 0.000 1.144 8 P CA 1.151 64.152 63.100 -0.165 0.000 0.800 8 P CB 0.072 31.686 31.700 -0.145 0.000 0.772 9 M N -0.324 118.980 119.600 -0.494 0.000 2.279 9 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 9 M C 1.780 177.984 176.300 -0.159 0.000 1.062 9 M CA 1.700 56.758 55.300 -0.403 0.000 1.099 9 M CB -0.945 31.281 32.600 -0.624 0.000 1.394 9 M HN -0.128 nan 8.290 nan 0.000 0.426 10 A N -0.426 122.376 122.820 -0.031 0.000 2.014 10 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 10 A C 1.872 179.468 177.584 0.020 0.000 1.163 10 A CA 1.121 53.203 52.037 0.077 0.000 0.652 10 A CB -0.476 18.633 19.000 0.181 0.000 0.808 10 A HN 0.649 nan 8.150 nan 0.000 0.449 11 Q N -0.492 119.302 119.800 -0.011 0.000 2.389 11 Q HA 0.141 4.481 4.340 -0.000 0.000 0.204 11 Q C 0.061 176.044 176.000 -0.027 0.000 0.944 11 Q CA 0.076 55.871 55.803 -0.013 0.000 0.908 11 Q CB -0.499 28.231 28.738 -0.014 0.000 1.002 11 Q HN 0.399 nan 8.270 nan 0.000 0.493 12 L N 2.504 123.697 121.223 -0.049 0.000 2.483 12 L HA 0.031 4.371 4.340 -0.000 0.000 0.276 12 L C 0.859 177.710 176.870 -0.032 0.000 1.213 12 L CA 0.033 54.843 54.840 -0.050 0.000 0.843 12 L CB 0.460 42.471 42.059 -0.080 0.000 1.107 12 L HN 0.136 nan 8.230 nan 0.000 0.487 13 S N 1.014 116.700 115.700 -0.023 0.000 2.585 13 S HA 0.093 4.563 4.470 -0.000 0.000 0.273 13 S C 1.295 175.888 174.600 -0.011 0.000 1.339 13 S CA -0.040 58.151 58.200 -0.014 0.000 1.028 13 S CB 0.529 63.722 63.200 -0.011 0.000 0.906 13 S HN 0.670 nan 8.310 nan 0.000 0.528 14 T N 2.634 117.184 114.554 -0.006 0.000 2.624 14 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 14 T C 1.991 176.704 174.700 0.022 0.000 1.041 14 T CA 1.990 64.092 62.100 0.003 0.000 1.159 14 T CB -0.409 68.458 68.868 -0.002 0.000 0.863 14 T HN 0.642 nan 8.240 nan 0.000 0.434 15 R N 0.676 121.181 120.500 0.008 0.000 2.096 15 R HA -0.086 4.254 4.340 -0.000 0.000 0.240 15 R C 2.793 179.129 176.300 0.060 0.000 1.139 15 R CA 1.491 57.603 56.100 0.019 0.000 0.952 15 R CB -0.532 29.764 30.300 -0.006 0.000 0.854 15 R HN 0.413 nan 8.270 nan 0.000 0.436 16 A N 0.845 123.681 122.820 0.025 0.000 1.930 16 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 16 A C 2.038 179.622 177.584 -0.001 0.000 1.175 16 A CA 1.101 53.146 52.037 0.014 0.000 0.627 16 A CB -0.310 18.684 19.000 -0.011 0.000 0.815 16 A HN 0.341 nan 8.150 nan 0.000 0.443 17 Q N -1.771 118.018 119.800 -0.017 0.000 2.030 17 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 17 Q C 2.034 178.008 176.000 -0.043 0.000 0.986 17 Q CA 2.055 57.812 55.803 -0.077 0.000 0.843 17 Q CB -0.425 28.267 28.738 -0.077 0.000 0.904 17 Q HN 0.836 nan 8.270 nan 0.000 0.420 18 Y N 0.991 121.248 120.300 -0.073 0.000 2.070 18 Y HA -0.330 4.220 4.550 0.000 0.000 0.280 18 Y C 2.786 178.680 175.900 -0.010 0.000 1.148 18 Y CA 1.943 60.019 58.100 -0.039 0.000 1.125 18 Y CB -0.602 37.843 38.460 -0.025 0.000 0.975 18 Y HN 0.125 nan 8.280 nan 0.000 0.492 19 S N 0.295 116.142 115.700 0.244 0.000 2.380 19 S HA -0.354 4.116 4.470 -0.000 0.000 0.229 19 S C 2.306 176.918 174.600 0.021 0.000 1.043 19 S CA 1.962 60.244 58.200 0.137 0.000 1.038 19 S CB -0.696 62.576 63.200 0.120 0.000 0.872 19 S HN 0.645 nan 8.310 nan 0.000 0.456 20 R N -0.115 120.379 120.500 -0.011 0.000 2.075 20 R HA 0.022 4.362 4.340 -0.000 0.000 0.232 20 R C 2.572 178.879 176.300 0.011 0.000 1.126 20 R CA 1.739 57.826 56.100 -0.023 0.000 0.963 20 R CB -0.336 29.915 30.300 -0.082 0.000 0.858 20 R HN 0.518 nan 8.270 nan 0.000 0.435 21 M N 0.843 120.409 119.600 -0.057 0.000 2.159 21 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 21 M C 2.585 178.962 176.300 0.129 0.000 1.063 21 M CA 1.890 57.244 55.300 0.090 0.000 1.110 21 M CB -0.402 32.158 32.600 -0.067 0.000 1.374 21 M HN 0.316 nan 8.290 nan 0.000 0.411 22 Q N 1.910 121.654 119.800 -0.094 0.000 2.020 22 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 22 Q C 1.973 178.017 176.000 0.074 0.000 0.982 22 Q CA 2.046 57.812 55.803 -0.060 0.000 0.838 22 Q CB -0.414 28.224 28.738 -0.167 0.000 0.899 22 Q HN 0.642 nan 8.270 nan 0.000 0.423 23 R N -0.079 120.460 120.500 0.065 0.000 2.148 23 R HA -0.033 4.307 4.340 -0.000 0.000 0.223 23 R C 1.819 178.186 176.300 0.110 0.000 1.088 23 R CA 1.278 57.422 56.100 0.073 0.000 0.985 23 R CB -0.250 30.080 30.300 0.050 0.000 0.880 23 R HN 0.356 nan 8.270 nan 0.000 0.451 24 E N 0.410 120.720 120.200 0.183 0.000 2.077 24 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 24 E C 1.595 178.300 176.600 0.175 0.000 0.989 24 E CA 1.337 57.921 56.400 0.307 0.000 0.800 24 E CB -0.188 29.837 29.700 0.541 0.000 0.746 24 E HN 0.288 nan 8.360 nan 0.000 0.452 25 F N 1.133 121.015 119.950 -0.113 0.000 2.146 25 F HA -0.177 4.350 4.527 0.000 0.000 0.298 25 F C 2.170 177.864 175.800 -0.177 0.000 1.096 25 F CA 0.790 58.589 58.000 -0.334 0.000 1.275 25 F CB -0.354 38.465 39.000 -0.302 0.000 1.008 25 F HN -0.212 nan 8.300 nan 0.000 0.480 26 V N 0.565 120.440 119.914 -0.064 0.000 2.278 26 V HA -0.410 3.710 4.120 -0.000 0.000 0.251 26 V C 2.456 178.464 176.094 -0.143 0.000 1.062 26 V CA 2.453 64.686 62.300 -0.112 0.000 1.038 26 V CB -0.988 30.830 31.823 -0.009 0.000 0.646 26 V HN 0.483 nan 8.190 nan 0.000 0.447 27 Q N -0.507 119.259 119.800 -0.058 0.000 2.084 27 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 27 Q C 2.249 178.201 176.000 -0.080 0.000 0.978 27 Q CA 1.845 57.643 55.803 -0.009 0.000 0.844 27 Q CB -0.184 28.619 28.738 0.108 0.000 0.898 27 Q HN 0.632 nan 8.270 nan 0.000 0.426 28 L N 0.490 121.591 121.223 -0.203 0.000 2.131 28 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 28 L C 2.684 179.292 176.870 -0.438 0.000 1.092 28 L CA 0.884 55.498 54.840 -0.377 0.000 0.759 28 L CB -0.363 41.337 42.059 -0.598 0.000 0.903 28 L HN 0.305 nan 8.230 nan 0.000 0.435 29 Q N 0.307 119.775 119.800 -0.553 0.000 2.119 29 Q HA -0.161 4.179 4.340 -0.000 0.000 0.201 29 Q C 2.170 178.026 176.000 -0.239 0.000 0.972 29 Q CA 1.365 56.876 55.803 -0.488 0.000 0.847 29 Q CB -0.175 28.244 28.738 -0.532 0.000 0.903 29 Q HN 0.632 nan 8.270 nan 0.000 0.433 30 R N 0.474 120.879 120.500 -0.159 0.000 2.297 30 R HA 0.037 4.377 4.340 -0.000 0.000 0.197 30 R C 1.865 178.148 176.300 -0.029 0.000 0.943 30 R CA 0.467 56.530 56.100 -0.060 0.000 1.038 30 R CB -0.286 29.991 30.300 -0.038 0.000 0.957 30 R HN 0.216 nan 8.270 nan 0.000 0.484 31 Q N 1.525 121.288 119.800 -0.061 0.000 2.077 31 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 31 Q C -0.128 175.884 176.000 0.020 0.000 0.989 31 Q CA 1.419 57.209 55.803 -0.022 0.000 0.853 31 Q CB 0.190 28.894 28.738 -0.056 0.000 0.907 31 Q HN 0.307 nan 8.270 nan 0.000 0.418 32 E N 1.586 121.814 120.200 0.046 0.000 2.175 32 E HA 0.167 4.517 4.350 -0.000 0.000 0.278 32 E C -1.192 175.560 176.600 0.254 0.000 0.969 32 E CA -0.565 55.937 56.400 0.170 0.000 0.796 32 E CB 1.343 31.212 29.700 0.283 0.000 1.104 32 E HN 0.217 nan 8.360 nan 0.000 0.395 33 N N 4.049 122.841 118.700 0.154 0.000 2.439 33 N HA 0.179 4.919 4.740 -0.000 0.000 0.249 33 N C -2.011 173.501 175.510 0.003 0.000 1.003 33 N CA -1.978 51.129 53.050 0.095 0.000 0.942 33 N CB 1.192 39.700 38.487 0.036 0.000 1.115 33 N HN 0.022 nan 8.380 nan 0.000 0.505 34 P HA -0.172 nan 4.420 nan 0.000 0.215 34 P C 1.125 178.331 177.300 -0.156 0.000 1.157 34 P CA 1.800 64.660 63.100 -0.400 0.000 0.874 34 P CB 0.144 31.618 31.700 -0.376 0.000 0.790 35 R N 0.009 120.465 120.500 -0.073 0.000 2.357 35 R HA -0.025 4.315 4.340 -0.000 0.000 0.202 35 R C 1.617 177.887 176.300 -0.049 0.000 1.047 35 R CA 1.214 57.293 56.100 -0.036 0.000 1.034 35 R CB -1.823 28.466 30.300 -0.017 0.000 0.875 35 R HN 0.278 nan 8.270 nan 0.000 0.473 36 N N -0.209 118.443 118.700 -0.080 0.000 2.234 36 N HA 0.243 4.983 4.740 -0.000 0.000 0.227 36 N C -0.982 174.436 175.510 -0.153 0.000 1.151 36 N CA -0.023 52.975 53.050 -0.086 0.000 0.865 36 N CB 0.354 38.810 38.487 -0.051 0.000 1.066 36 N HN 0.385 nan 8.380 nan 0.000 0.515 37 I N 0.861 121.267 120.570 -0.273 0.000 2.493 37 I HA 0.158 4.328 4.170 -0.000 0.000 0.298 37 I C 0.176 175.952 176.117 -0.569 0.000 0.998 37 I CA -0.957 60.052 61.300 -0.485 0.000 1.137 37 I CB 1.635 39.164 38.000 -0.786 0.000 1.310 37 I HN -0.100 nan 8.210 nan 0.000 0.445 38 N N 4.966 123.412 118.700 -0.424 0.000 2.416 38 N HA 0.105 4.845 4.740 -0.000 0.000 0.265 38 N C -0.792 174.516 175.510 -0.336 0.000 1.195 38 N CA 0.386 53.269 53.050 -0.279 0.000 0.943 38 N CB 0.118 38.524 38.487 -0.135 0.000 1.115 38 N HN 0.328 nan 8.380 nan 0.000 0.481 39 F N 1.989 121.936 119.950 -0.006 0.000 2.908 39 F HA 0.266 4.793 4.527 -0.000 0.000 0.328 39 F C 1.721 177.527 175.800 0.010 0.000 1.211 39 F CA -0.458 57.546 58.000 0.008 0.000 1.291 39 F CB 0.052 39.046 39.000 -0.010 0.000 0.962 39 F HN 0.379 nan 8.300 nan 0.000 0.505 40 T N -0.861 113.780 114.554 0.145 0.000 2.668 40 T HA -0.150 4.200 4.350 -0.000 0.000 0.262 40 T C 2.140 176.876 174.700 0.061 0.000 1.045 40 T CA 2.263 64.412 62.100 0.082 0.000 1.152 40 T CB -0.118 68.775 68.868 0.042 0.000 0.864 40 T HN 0.229 nan 8.240 nan 0.000 0.419 41 T N 1.509 116.104 114.554 0.069 0.000 2.720 41 T HA -0.109 4.240 4.350 -0.000 0.000 0.268 41 T C 2.310 176.981 174.700 -0.048 0.000 1.037 41 T CA 1.427 63.544 62.100 0.028 0.000 1.144 41 T CB -0.490 68.432 68.868 0.091 0.000 0.864 41 T HN 0.293 nan 8.240 nan 0.000 0.444 42 S N 0.546 116.302 115.700 0.094 0.000 2.382 42 S HA 0.024 4.494 4.470 -0.000 0.000 0.228 42 S C 1.883 176.439 174.600 -0.072 0.000 1.027 42 S CA 0.827 59.070 58.200 0.071 0.000 0.991 42 S CB -0.387 62.949 63.200 0.228 0.000 0.823 42 S HN 0.412 nan 8.310 nan 0.000 0.469 43 L N 0.425 121.643 121.223 -0.008 0.000 2.313 43 L HA 0.088 4.427 4.340 -0.000 0.000 0.214 43 L C 2.322 179.163 176.870 -0.048 0.000 1.119 43 L CA 0.837 55.665 54.840 -0.020 0.000 0.809 43 L CB -0.191 41.884 42.059 0.027 0.000 0.933 43 L HN 0.186 nan 8.230 nan 0.000 0.449 44 K N -0.237 120.116 120.400 -0.077 0.000 2.365 44 K HA 0.036 4.356 4.320 -0.000 0.000 0.197 44 K C 0.583 177.126 176.600 -0.094 0.000 1.042 44 K CA 0.411 56.657 56.287 -0.068 0.000 0.987 44 K CB 0.147 32.612 32.500 -0.058 0.000 0.779 44 K HN 0.271 nan 8.250 nan 0.000 0.484 45 N N 1.251 119.779 118.700 -0.288 0.000 2.546 45 N HA 0.101 4.841 4.740 -0.000 0.000 0.286 45 N C 0.483 175.794 175.510 -0.331 0.000 1.259 45 N CA -0.042 52.729 53.050 -0.466 0.000 0.939 45 N CB 0.613 38.342 38.487 -1.264 0.000 1.243 45 N HN 0.104 nan 8.380 nan 0.000 0.511 46 R N 0.546 121.008 120.500 -0.062 0.000 2.117 46 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 46 R C 1.672 177.968 176.300 -0.007 0.000 1.143 46 R CA 1.272 57.362 56.100 -0.017 0.000 0.968 46 R CB -0.332 29.986 30.300 0.029 0.000 0.863 46 R HN 0.559 nan 8.270 nan 0.000 0.444 47 H N -0.238 118.796 119.070 -0.059 0.000 2.546 47 H HA 0.060 4.616 4.556 -0.000 0.000 0.277 47 H C 0.703 176.021 175.328 -0.017 0.000 1.004 47 H CA 0.646 56.672 56.048 -0.036 0.000 1.231 47 H CB 0.002 29.743 29.762 -0.035 0.000 1.382 47 H HN 0.113 nan 8.280 nan 0.000 0.580 48 K N 0.625 120.761 120.400 -0.439 0.000 2.372 48 K HA 0.115 4.435 4.320 -0.000 0.000 0.200 48 K C -0.225 176.360 176.600 -0.024 0.000 1.022 48 K CA -0.358 55.806 56.287 -0.205 0.000 1.125 48 K CB 0.573 32.973 32.500 -0.167 0.000 0.855 48 K HN 0.106 nan 8.250 nan 0.000 0.524 49 N N 1.347 120.029 118.700 -0.030 0.000 2.455 49 N HA 0.098 4.838 4.740 -0.000 0.000 0.280 49 N C 0.524 175.981 175.510 -0.089 0.000 1.055 49 N CA -0.049 53.002 53.050 0.001 0.000 0.961 49 N CB 1.617 40.119 38.487 0.026 0.000 1.121 49 N HN 0.047 nan 8.380 nan 0.000 0.476 50 R N 1.914 122.316 120.500 -0.163 0.000 2.073 50 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 50 R C -0.290 175.680 176.300 -0.550 0.000 1.120 50 R CA 1.304 57.163 56.100 -0.402 0.000 0.967 50 R CB 0.150 30.125 30.300 -0.542 0.000 0.862 50 R HN 0.512 nan 8.270 nan 0.000 0.436 51 Y N -0.361 119.932 120.300 -0.012 0.000 2.468 51 Y HA 0.230 4.780 4.550 -0.000 0.000 0.342 51 Y C 0.992 176.880 175.900 -0.020 0.000 1.021 51 Y CA -0.885 57.210 58.100 -0.008 0.000 1.079 51 Y CB 1.513 39.972 38.460 -0.000 0.000 1.226 51 Y HN -0.172 nan 8.280 nan 0.000 0.460 52 L N 0.964 122.276 121.223 0.148 0.000 2.012 52 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 52 L C 1.590 178.471 176.870 0.018 0.000 1.073 52 L CA 2.000 56.875 54.840 0.058 0.000 0.748 52 L CB -0.194 41.895 42.059 0.049 0.000 0.891 52 L HN 0.786 nan 8.230 nan 0.000 0.431 53 D N -0.649 119.772 120.400 0.035 0.000 2.348 53 D HA -0.017 4.623 4.640 -0.000 0.000 0.211 53 D C 0.570 176.838 176.300 -0.053 0.000 0.998 53 D CA 0.189 54.174 54.000 -0.025 0.000 0.873 53 D CB -0.045 40.757 40.800 0.002 0.000 0.925 53 D HN 0.171 nan 8.370 nan 0.000 0.524 54 I N 1.373 121.953 120.570 0.016 0.000 2.291 54 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 54 I C -0.325 175.758 176.117 -0.058 0.000 1.050 54 I CA -0.207 61.104 61.300 0.018 0.000 1.245 54 I CB 0.897 38.970 38.000 0.122 0.000 1.405 54 I HN -0.130 nan 8.210 nan 0.000 0.478 55 L N 5.280 126.366 121.223 -0.229 0.000 2.354 55 L HA 0.834 5.173 4.340 -0.000 0.000 0.264 55 L C 0.012 176.835 176.870 -0.079 0.000 1.008 55 L CA -1.022 53.619 54.840 -0.332 0.000 0.819 55 L CB 1.899 43.377 42.059 -0.969 0.000 1.339 55 L HN 0.530 nan 8.230 nan 0.000 0.420 56 A N 1.487 124.401 122.820 0.156 0.000 2.320 56 A HA 0.489 4.809 4.320 -0.000 0.000 0.287 56 A C -0.419 177.451 177.584 0.475 0.000 1.181 56 A CA -0.510 51.699 52.037 0.287 0.000 0.831 56 A CB -0.141 18.979 19.000 0.201 0.000 1.102 56 A HN 0.754 nan 8.150 nan 0.000 0.513 57 N N 1.486 120.441 118.700 0.425 0.000 2.412 57 N HA 0.124 4.864 4.740 -0.000 0.000 0.254 57 N C 0.928 176.532 175.510 0.157 0.000 1.232 57 N CA 0.176 53.369 53.050 0.238 0.000 0.880 57 N CB 0.702 39.273 38.487 0.140 0.000 1.076 57 N HN 0.833 nan 8.380 nan 0.000 0.458 58 E N 1.598 121.840 120.200 0.070 0.000 2.072 58 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 58 E C 1.270 177.903 176.600 0.056 0.000 0.985 58 E CA 1.302 57.744 56.400 0.070 0.000 0.801 58 E CB 0.002 29.716 29.700 0.023 0.000 0.750 58 E HN 0.731 nan 8.360 nan 0.000 0.452 59 E N -0.999 119.218 120.200 0.029 0.000 2.204 59 E HA -0.134 4.215 4.350 -0.000 0.000 0.195 59 E C 0.647 177.281 176.600 0.056 0.000 0.990 59 E CA 1.623 58.041 56.400 0.031 0.000 0.821 59 E CB 0.064 29.771 29.700 0.013 0.000 0.750 59 E HN 0.406 nan 8.360 nan 0.000 0.477 60 T N -2.009 112.592 114.554 0.079 0.000 3.111 60 T HA 0.272 4.622 4.350 -0.000 0.000 0.284 60 T C 0.698 175.479 174.700 0.135 0.000 0.983 60 T CA -0.540 61.621 62.100 0.102 0.000 0.900 60 T CB -0.122 68.806 68.868 0.100 0.000 1.132 60 T HN 0.064 nan 8.240 nan 0.000 0.531 61 I N 2.202 122.850 120.570 0.130 0.000 2.880 61 I HA 0.185 4.355 4.170 -0.000 0.000 0.296 61 I C -0.627 175.591 176.117 0.168 0.000 1.220 61 I CA 0.103 61.492 61.300 0.148 0.000 1.435 61 I CB 0.442 38.528 38.000 0.142 0.000 1.339 61 I HN 0.379 nan 8.210 nan 0.000 0.583 62 Y N 8.407 128.717 120.300 0.016 0.000 2.457 62 Y HA 0.508 5.058 4.550 -0.000 0.000 0.343 62 Y C -2.394 173.476 175.900 -0.050 0.000 0.994 62 Y CA -2.084 56.010 58.100 -0.010 0.000 1.031 62 Y CB 1.891 40.346 38.460 -0.010 0.000 1.246 62 Y HN 0.388 nan 8.280 nan 0.000 0.449 63 P HA 0.151 nan 4.420 nan 0.000 0.269 63 P C -2.764 174.349 177.300 -0.312 0.000 1.215 63 P CA -1.226 61.428 63.100 -0.743 0.000 0.780 63 P CB 0.163 31.547 31.700 -0.527 0.000 0.898 64 P HA 0.037 nan 4.420 nan 0.000 0.269 64 P C 0.253 177.510 177.300 -0.072 0.000 1.209 64 P CA 0.045 63.080 63.100 -0.109 0.000 0.776 64 P CB 0.251 31.893 31.700 -0.097 0.000 0.876 75 R N 0.905 121.409 120.500 0.006 0.000 2.343 75 R HA 0.693 5.033 4.340 -0.000 0.000 0.320 75 R C -1.006 175.300 176.300 0.011 0.000 0.956 75 R CA -0.650 55.458 56.100 0.012 0.000 0.836 75 R CB 0.745 31.054 30.300 0.015 0.000 1.151 75 R HN 0.760 nan 8.270 nan 0.000 0.450 76 Y N 4.147 124.459 120.300 0.020 0.000 2.402 76 Y HA 0.423 4.973 4.550 -0.000 0.000 0.332 76 Y C -2.076 173.852 175.900 0.047 0.000 0.960 76 Y CA -3.154 54.959 58.100 0.021 0.000 1.228 76 Y CB 0.374 38.849 38.460 0.024 0.000 1.120 76 Y HN 0.606 nan 8.280 nan 0.000 0.491 77 P HA 0.034 nan 4.420 nan 0.000 0.263 77 P C -1.139 176.217 177.300 0.093 0.000 1.175 77 P CA 0.818 63.942 63.100 0.039 0.000 0.761 77 P CB 0.674 32.363 31.700 -0.018 0.000 0.794 78 Y N 3.916 124.199 120.300 -0.029 0.000 2.406 78 Y HA 0.475 5.025 4.550 -0.000 0.000 0.340 78 Y C 0.623 176.515 175.900 -0.013 0.000 0.975 78 Y CA -0.837 57.249 58.100 -0.024 0.000 1.056 78 Y CB 1.513 39.951 38.460 -0.037 0.000 1.210 78 Y HN 0.347 nan 8.280 nan 0.000 0.448 79 I N 1.629 121.778 120.570 -0.702 0.000 4.160 79 I HA 0.346 4.516 4.170 -0.000 0.000 0.325 79 I C 0.150 175.907 176.117 -0.600 0.000 1.455 79 I CA -0.336 60.683 61.300 -0.468 0.000 1.142 79 I CB 0.298 38.240 38.000 -0.097 0.000 1.262 79 I HN 0.718 nan 8.210 nan 0.000 0.483 80 N N 2.872 120.845 118.700 -1.211 0.000 2.688 80 N HA -0.134 4.606 4.740 -0.000 0.000 0.258 80 N C -0.186 175.213 175.510 -0.184 0.000 1.016 80 N CA 1.105 53.841 53.050 -0.524 0.000 0.747 80 N CB -0.961 37.414 38.487 -0.187 0.000 0.895 80 N HN 0.870 nan 8.380 nan 0.000 0.543 81 G N 0.313 109.036 108.800 -0.128 0.000 2.630 81 G HA2 0.671 4.631 3.960 -0.000 0.000 0.296 81 G HA3 0.671 4.631 3.960 -0.000 0.000 0.296 81 G C -0.957 173.996 174.900 0.089 0.000 1.285 81 G CA -0.614 44.493 45.100 0.012 0.000 0.958 81 G HN 0.294 nan 8.290 nan 0.000 0.479 82 N N -0.534 118.222 118.700 0.092 0.000 2.242 82 N HA 0.302 5.042 4.740 -0.000 0.000 0.292 82 N C -1.448 174.102 175.510 0.066 0.000 1.125 82 N CA -0.599 52.522 53.050 0.118 0.000 0.783 82 N CB 2.905 41.461 38.487 0.116 0.000 1.558 82 N HN 0.357 nan 8.380 nan 0.000 0.472 83 L N 2.623 123.907 121.223 0.101 0.000 2.360 83 L HA 0.343 4.682 4.340 -0.000 0.000 0.276 83 L C -0.680 176.227 176.870 0.062 0.000 1.121 83 L CA 0.133 54.993 54.840 0.033 0.000 0.845 83 L CB 0.087 42.220 42.059 0.124 0.000 1.143 83 L HN 0.385 nan 8.230 nan 0.000 0.452 84 I N 4.850 125.461 120.570 0.068 0.000 2.428 84 I HA 0.279 4.449 4.170 -0.000 0.000 0.279 84 I C -0.508 175.705 176.117 0.159 0.000 1.040 84 I CA -0.520 60.851 61.300 0.118 0.000 1.171 84 I CB 0.596 38.675 38.000 0.132 0.000 1.312 84 I HN 0.509 nan 8.210 nan 0.000 0.470 85 D N 6.974 127.446 120.400 0.121 0.000 2.414 85 D HA 0.426 5.066 4.640 -0.000 0.000 0.232 85 D C -0.050 176.327 176.300 0.129 0.000 1.070 85 D CA -0.241 53.830 54.000 0.118 0.000 0.839 85 D CB 1.278 42.125 40.800 0.078 0.000 1.079 85 D HN 0.395 nan 8.370 nan 0.000 0.521 86 L N 3.054 124.378 121.223 0.168 0.000 3.218 86 L HA 0.256 4.596 4.340 -0.000 0.000 0.279 86 L C 0.153 177.117 176.870 0.157 0.000 1.287 86 L CA -0.427 54.511 54.840 0.164 0.000 1.024 86 L CB -0.036 42.139 42.059 0.193 0.000 1.409 86 L HN 0.372 nan 8.230 nan 0.000 0.580 87 D N 1.630 122.100 120.400 0.116 0.000 2.735 87 D HA -0.197 4.443 4.640 -0.000 0.000 0.235 87 D C -0.714 175.637 176.300 0.086 0.000 1.175 87 D CA 1.032 55.080 54.000 0.080 0.000 0.683 87 D CB -0.578 40.255 40.800 0.056 0.000 1.008 87 D HN 0.258 nan 8.370 nan 0.000 0.416 88 L N -0.194 121.103 121.223 0.122 0.000 2.256 88 L HA 0.597 4.937 4.340 -0.000 0.000 0.261 88 L C -0.961 175.940 176.870 0.052 0.000 1.022 88 L CA -2.011 52.907 54.840 0.129 0.000 0.828 88 L CB 0.355 42.601 42.059 0.311 0.000 1.374 88 L HN -0.239 nan 8.230 nan 0.000 0.436 89 P HA -0.136 nan 4.420 nan 0.000 0.217 89 P C -0.235 176.866 177.300 -0.331 0.000 1.151 89 P CA 1.490 64.471 63.100 -0.199 0.000 0.849 89 P CB 0.034 31.560 31.700 -0.289 0.000 0.787 90 H N -1.783 117.303 119.070 0.026 0.000 2.529 90 H HA 0.386 4.942 4.556 -0.000 0.000 0.348 90 H C 0.514 175.639 175.328 -0.340 0.000 1.152 90 H CA -0.266 55.618 56.048 -0.273 0.000 1.202 90 H CB 1.392 30.795 29.762 -0.598 0.000 1.562 90 H HN -0.022 nan 8.280 nan 0.000 0.515 91 T N -0.570 113.794 114.554 -0.317 0.000 2.952 91 T HA 0.688 5.038 4.350 -0.000 0.000 0.286 91 T C -0.482 173.853 174.700 -0.609 0.000 1.024 91 T CA -0.657 61.282 62.100 -0.268 0.000 1.029 91 T CB 1.087 69.896 68.868 -0.097 0.000 1.094 91 T HN 0.261 nan 8.240 nan 0.000 0.515 92 F N -0.345 119.552 119.950 -0.089 0.000 2.588 92 F HA 0.637 5.164 4.527 0.000 0.000 0.314 92 F C -0.549 175.131 175.800 -0.201 0.000 1.069 92 F CA -1.217 56.697 58.000 -0.142 0.000 0.931 92 F CB 2.438 41.370 39.000 -0.113 0.000 1.260 92 F HN 0.393 nan 8.300 nan 0.000 0.465 93 V N 2.213 122.091 119.914 -0.059 0.000 2.384 93 V HA 0.738 4.858 4.120 -0.000 0.000 0.287 93 V C -0.317 175.772 176.094 -0.009 0.000 1.020 93 V CA -0.820 61.376 62.300 -0.172 0.000 0.850 93 V CB 1.199 32.770 31.823 -0.420 0.000 0.987 93 V HN 0.854 nan 8.190 nan 0.000 0.436 94 A N 4.813 127.641 122.820 0.014 0.000 2.276 94 A HA 0.833 5.153 4.320 -0.000 0.000 0.316 94 A C -0.100 177.515 177.584 0.052 0.000 1.229 94 A CA -0.343 51.718 52.037 0.041 0.000 0.851 94 A CB 0.654 19.671 19.000 0.028 0.000 1.165 94 A HN 1.355 nan 8.150 nan 0.000 0.513 95 C N 1.651 120.999 119.300 0.079 0.000 3.288 95 C HA 0.785 5.245 4.460 -0.000 0.000 0.318 95 C C -0.321 174.705 174.990 0.059 0.000 1.356 95 C CA -0.852 58.199 59.018 0.054 0.000 1.359 95 C CB 0.817 28.585 27.740 0.046 0.000 1.688 95 C HN 1.133 nan 8.230 nan 0.000 0.467 96 Q N 2.402 122.198 119.800 -0.006 0.000 2.631 96 Q HA 0.549 4.889 4.340 -0.000 0.000 0.210 96 Q C 0.153 176.048 176.000 -0.177 0.000 1.094 96 Q CA 0.031 55.823 55.803 -0.019 0.000 1.055 96 Q CB 0.460 29.176 28.738 -0.037 0.000 1.261 96 Q HN 1.338 nan 8.270 nan 0.000 0.615 97 A N 1.522 124.249 122.820 -0.155 0.000 2.409 97 A HA 0.395 4.715 4.320 -0.000 0.000 0.267 97 A C -2.202 175.133 177.584 -0.415 0.000 1.127 97 A CA -1.647 50.162 52.037 -0.381 0.000 0.795 97 A CB -0.332 18.623 19.000 -0.074 0.000 1.061 97 A HN 0.538 nan 8.150 nan 0.000 0.502 98 P HA 0.131 nan 4.420 nan 0.000 0.262 98 P C 0.296 177.407 177.300 -0.316 0.000 1.182 98 P CA 0.129 62.931 63.100 -0.496 0.000 0.761 98 P CB 0.319 31.586 31.700 -0.723 0.000 0.795 99 V N 2.247 122.030 119.914 -0.218 0.000 3.133 99 V HA 0.231 4.351 4.120 -0.000 0.000 0.305 99 V C -1.593 174.424 176.094 -0.129 0.000 1.084 99 V CA -1.646 60.559 62.300 -0.158 0.000 1.089 99 V CB -0.092 31.655 31.823 -0.127 0.000 1.073 99 V HN 0.332 nan 8.190 nan 0.000 0.477 100 P HA -0.202 nan 4.420 nan 0.000 0.215 100 P C 1.592 178.889 177.300 -0.004 0.000 1.163 100 P CA 1.940 65.028 63.100 -0.021 0.000 0.894 100 P CB -0.048 31.667 31.700 0.026 0.000 0.791 101 Q N -1.282 118.522 119.800 0.006 0.000 2.297 101 Q HA -0.046 4.294 4.340 -0.000 0.000 0.208 101 Q C 2.136 178.143 176.000 0.012 0.000 0.981 101 Q CA 1.796 57.621 55.803 0.036 0.000 0.876 101 Q CB -1.313 27.465 28.738 0.066 0.000 0.921 101 Q HN 0.321 nan 8.270 nan 0.000 0.446 102 G N -1.109 107.665 108.800 -0.043 0.000 3.126 102 G HA2 0.093 4.053 3.960 -0.000 0.000 0.224 102 G HA3 0.093 4.053 3.960 -0.000 0.000 0.224 102 G C 1.194 176.044 174.900 -0.085 0.000 1.142 102 G CA -0.044 45.026 45.100 -0.050 0.000 0.759 102 G HN 0.195 nan 8.290 nan 0.000 0.550 103 V N 1.896 121.709 119.914 -0.168 0.000 2.287 103 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 103 V C 0.339 176.349 176.094 -0.140 0.000 1.053 103 V CA 2.109 64.235 62.300 -0.289 0.000 1.027 103 V CB -1.042 30.354 31.823 -0.712 0.000 0.646 103 V HN 0.220 nan 8.190 nan 0.000 0.447 104 P HA -0.140 nan 4.420 nan 0.000 0.216 104 P C 1.215 178.531 177.300 0.026 0.000 1.153 104 P CA 1.589 64.712 63.100 0.039 0.000 0.858 104 P CB -0.061 31.689 31.700 0.083 0.000 0.789 105 D N -1.824 118.591 120.400 0.024 0.000 2.117 105 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 105 D C 1.714 178.017 176.300 0.004 0.000 0.987 105 D CA 0.890 54.903 54.000 0.020 0.000 0.829 105 D CB -0.833 39.991 40.800 0.041 0.000 0.961 105 D HN 0.092 nan 8.370 nan 0.000 0.460 106 F N 1.407 121.259 119.950 -0.163 0.000 2.051 106 F HA -0.146 4.381 4.527 0.000 0.000 0.296 106 F C 2.218 177.913 175.800 -0.176 0.000 1.122 106 F CA 1.283 59.154 58.000 -0.216 0.000 1.201 106 F CB -0.470 38.321 39.000 -0.348 0.000 0.978 106 F HN -0.124 nan 8.300 nan 0.000 0.472 107 L N 0.219 121.400 121.223 -0.071 0.000 2.042 107 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 107 L C 2.511 179.321 176.870 -0.100 0.000 1.076 107 L CA 2.069 56.854 54.840 -0.092 0.000 0.749 107 L CB -1.067 41.021 42.059 0.049 0.000 0.893 107 L HN 0.342 nan 8.230 nan 0.000 0.432 108 E N -0.077 120.086 120.200 -0.063 0.000 2.110 108 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 108 E C 1.966 178.501 176.600 -0.109 0.000 0.988 108 E CA 1.822 58.189 56.400 -0.054 0.000 0.804 108 E CB 0.033 29.718 29.700 -0.025 0.000 0.745 108 E HN 0.359 nan 8.360 nan 0.000 0.458 109 T N 1.593 116.058 114.554 -0.149 0.000 2.737 109 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 109 T C 1.870 176.455 174.700 -0.193 0.000 1.038 109 T CA 1.348 63.351 62.100 -0.162 0.000 1.144 109 T CB -0.224 68.552 68.868 -0.154 0.000 0.866 109 T HN 0.174 nan 8.240 nan 0.000 0.434 110 L N 0.861 121.920 121.223 -0.274 0.000 2.043 110 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 110 L C 2.826 179.531 176.870 -0.274 0.000 1.075 110 L CA 1.355 56.054 54.840 -0.234 0.000 0.752 110 L CB -0.757 41.162 42.059 -0.232 0.000 0.891 110 L HN 0.292 nan 8.230 nan 0.000 0.432 111 S N -0.158 115.403 115.700 -0.231 0.000 2.348 111 S HA -0.203 4.267 4.470 -0.000 0.000 0.219 111 S C 1.910 176.308 174.600 -0.337 0.000 1.033 111 S CA 1.364 59.371 58.200 -0.322 0.000 0.974 111 S CB -0.058 63.086 63.200 -0.094 0.000 0.868 111 S HN 0.507 nan 8.310 nan 0.000 0.459 112 E N 1.302 121.383 120.200 -0.197 0.000 2.070 112 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 112 E C 1.545 178.047 176.600 -0.164 0.000 1.004 112 E CA 1.606 57.915 56.400 -0.152 0.000 0.805 112 E CB -0.162 29.470 29.700 -0.114 0.000 0.744 112 E HN 0.289 nan 8.360 nan 0.000 0.451 113 K N 0.622 120.923 120.400 -0.165 0.000 2.444 113 K HA 0.070 4.389 4.320 -0.000 0.000 0.193 113 K C -0.198 176.314 176.600 -0.147 0.000 1.024 113 K CA 0.319 56.545 56.287 -0.101 0.000 1.077 113 K CB 0.172 32.684 32.500 0.021 0.000 0.833 113 K HN 0.205 nan 8.250 nan 0.000 0.517 114 K N 0.871 121.062 120.400 -0.349 0.000 3.451 114 K HA -0.137 4.183 4.320 -0.000 0.000 0.273 114 K C -0.566 175.987 176.600 -0.078 0.000 0.944 114 K CA 0.097 56.124 56.287 -0.435 0.000 0.734 114 K CB -1.736 30.675 32.500 -0.148 0.000 1.437 114 K HN -0.093 nan 8.250 nan 0.000 0.454 115 V N 1.799 121.686 119.914 -0.045 0.000 2.455 115 V HA -0.012 4.108 4.120 -0.000 0.000 0.273 115 V C 1.361 177.570 176.094 0.191 0.000 1.045 115 V CA 0.073 62.403 62.300 0.050 0.000 0.976 115 V CB 1.329 33.134 31.823 -0.030 0.000 0.993 115 V HN 0.352 nan 8.190 nan 0.000 0.475 116 D N 3.078 123.525 120.400 0.078 0.000 2.240 116 D HA 0.098 4.738 4.640 -0.000 0.000 0.206 116 D C 0.234 176.526 176.300 -0.013 0.000 0.963 116 D CA 0.672 54.690 54.000 0.030 0.000 0.863 116 D CB 0.652 41.453 40.800 0.002 0.000 0.973 116 D HN 0.328 nan 8.370 nan 0.000 0.501 117 L N 0.902 122.107 121.223 -0.030 0.000 2.385 117 L HA 0.404 4.744 4.340 -0.000 0.000 0.273 117 L C -1.290 175.572 176.870 -0.013 0.000 0.990 117 L CA -0.769 54.048 54.840 -0.039 0.000 0.821 117 L CB 2.338 44.347 42.059 -0.084 0.000 1.279 117 L HN -0.357 nan 8.230 nan 0.000 0.412 118 V N 5.633 125.564 119.914 0.028 0.000 2.444 118 V HA 0.561 4.681 4.120 -0.000 0.000 0.294 118 V C -0.650 175.487 176.094 0.072 0.000 1.022 118 V CA -0.631 61.725 62.300 0.092 0.000 0.850 118 V CB 2.054 33.997 31.823 0.200 0.000 0.992 118 V HN 0.523 nan 8.190 nan 0.000 0.426 119 V N 6.206 126.151 119.914 0.051 0.000 2.398 119 V HA 0.524 4.644 4.120 -0.000 0.000 0.286 119 V C -0.099 175.930 176.094 -0.109 0.000 1.026 119 V CA -0.444 61.850 62.300 -0.010 0.000 0.868 119 V CB 1.610 33.429 31.823 -0.007 0.000 0.982 119 V HN 0.902 nan 8.190 nan 0.000 0.443 120 M N 5.772 125.274 119.600 -0.164 0.000 2.125 120 M HA 0.508 4.988 4.480 -0.000 0.000 0.321 120 M C -0.627 175.569 176.300 -0.173 0.000 0.983 120 M CA -0.472 54.600 55.300 -0.379 0.000 0.934 120 M CB 1.203 33.645 32.600 -0.262 0.000 1.542 120 M HN 0.595 nan 8.290 nan 0.000 0.424 121 L N 3.585 124.687 121.223 -0.203 0.000 2.741 121 L HA 0.299 4.639 4.340 -0.000 0.000 0.237 121 L C 0.409 177.190 176.870 -0.148 0.000 1.178 121 L CA -0.014 54.770 54.840 -0.094 0.000 0.973 121 L CB 0.190 42.100 42.059 -0.249 0.000 1.255 121 L HN 0.709 nan 8.230 nan 0.000 0.498 122 T N -0.405 114.080 114.554 -0.116 0.000 2.896 122 T HA 0.390 4.740 4.350 -0.000 0.000 0.297 122 T C -0.431 174.259 174.700 -0.016 0.000 1.108 122 T CA -0.646 61.407 62.100 -0.078 0.000 1.004 122 T CB 1.712 70.551 68.868 -0.049 0.000 1.159 122 T HN -0.019 nan 8.240 nan 0.000 0.499 123 K N 2.523 122.918 120.400 -0.008 0.000 2.107 123 K HA 0.378 4.697 4.320 -0.000 0.000 0.251 123 K C 1.392 178.036 176.600 0.074 0.000 1.012 123 K CA -0.564 55.746 56.287 0.039 0.000 0.920 123 K CB 0.838 33.349 32.500 0.018 0.000 1.033 123 K HN 0.480 nan 8.250 nan 0.000 0.478 124 L N 0.903 122.189 121.223 0.105 0.000 2.042 124 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 124 L C 0.634 177.531 176.870 0.045 0.000 1.076 124 L CA 1.535 56.422 54.840 0.078 0.000 0.749 124 L CB -0.245 41.850 42.059 0.060 0.000 0.893 124 L HN 0.511 nan 8.230 nan 0.000 0.432 125 R N -0.354 120.170 120.500 0.040 0.000 2.604 125 R HA 0.425 4.765 4.340 -0.000 0.000 0.281 125 R C -1.092 175.226 176.300 0.029 0.000 1.020 125 R CA -0.524 55.596 56.100 0.032 0.000 0.899 125 R CB 1.533 31.849 30.300 0.027 0.000 1.205 125 R HN -0.039 nan 8.270 nan 0.000 0.450 126 E N 1.571 121.787 120.200 0.028 0.000 2.134 126 E HA 0.342 4.691 4.350 -0.000 0.000 0.278 126 E C 0.519 177.136 176.600 0.028 0.000 0.959 126 E CA -0.090 56.324 56.400 0.024 0.000 0.783 126 E CB 1.731 31.444 29.700 0.022 0.000 1.095 126 E HN 0.819 nan 8.360 nan 0.000 0.399 127 G N 3.345 112.160 108.800 0.025 0.000 2.622 127 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.307 127 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.307 127 G C 0.703 175.618 174.900 0.025 0.000 1.226 127 G CA 0.043 45.157 45.100 0.024 0.000 0.997 127 G HN 0.747 nan 8.290 nan 0.000 0.551 128 G N -0.921 107.895 108.800 0.025 0.000 3.651 128 G HA2 0.526 4.485 3.960 -0.000 0.000 0.279 128 G HA3 0.526 4.485 3.960 -0.000 0.000 0.279 128 G C 0.179 175.096 174.900 0.028 0.000 1.024 128 G CA 0.879 45.993 45.100 0.024 0.000 0.813 128 G HN 1.183 nan 8.290 nan 0.000 0.518 129 V N 2.037 121.972 119.914 0.035 0.000 2.479 129 V HA 0.176 4.296 4.120 -0.000 0.000 0.281 129 V C 0.453 176.574 176.094 0.045 0.000 1.031 129 V CA -0.797 61.531 62.300 0.046 0.000 1.038 129 V CB 1.175 33.034 31.823 0.060 0.000 0.981 129 V HN 0.252 nan 8.190 nan 0.000 0.478 130 L N 7.077 128.324 121.223 0.040 0.000 2.462 130 L HA 0.267 4.607 4.340 -0.000 0.000 0.272 130 L C 0.922 177.817 176.870 0.040 0.000 1.166 130 L CA 0.912 55.767 54.840 0.025 0.000 0.880 130 L CB 0.242 42.303 42.059 0.004 0.000 1.142 130 L HN 0.563 nan 8.230 nan 0.000 0.473 131 K N 4.128 124.549 120.400 0.034 0.000 2.493 131 K HA 0.528 4.848 4.320 -0.000 0.000 0.201 131 K C -0.204 176.414 176.600 0.029 0.000 1.355 131 K CA 0.646 56.967 56.287 0.056 0.000 0.953 131 K CB 0.792 33.323 32.500 0.053 0.000 1.316 131 K HN 0.645 nan 8.250 nan 0.000 0.522 132 A N 1.085 123.917 122.820 0.021 0.000 2.602 132 A HA 0.587 4.906 4.320 -0.000 0.000 0.290 132 A C -1.806 175.772 177.584 -0.010 0.000 1.114 132 A CA -0.450 51.601 52.037 0.022 0.000 0.683 132 A CB 1.834 20.907 19.000 0.122 0.000 1.281 132 A HN -0.033 nan 8.150 nan 0.000 0.416 133 E N 0.622 120.805 120.200 -0.029 0.000 2.176 133 E HA 0.465 4.815 4.350 -0.000 0.000 0.267 133 E C -0.243 176.297 176.600 -0.100 0.000 0.893 133 E CA -0.520 55.839 56.400 -0.067 0.000 0.761 133 E CB 1.082 30.729 29.700 -0.088 0.000 1.133 133 E HN 0.579 nan 8.360 nan 0.000 0.409 134 R N 3.789 124.116 120.500 -0.289 0.000 2.489 134 R HA 0.022 4.362 4.340 -0.000 0.000 0.287 134 R C -0.443 175.597 176.300 -0.433 0.000 1.053 134 R CA 0.304 55.917 56.100 -0.810 0.000 1.036 134 R CB 0.236 29.982 30.300 -0.925 0.000 0.966 134 R HN 0.773 nan 8.270 nan 0.000 0.432 135 Y N 1.873 121.917 120.300 -0.427 0.000 2.719 135 Y HA 0.320 4.870 4.550 -0.000 0.000 0.251 135 Y C -1.334 174.743 175.900 0.295 0.000 1.159 135 Y CA -1.406 56.706 58.100 0.019 0.000 1.166 135 Y CB -0.301 38.140 38.460 -0.032 0.000 1.219 135 Y HN 0.492 nan 8.280 nan 0.000 0.551 136 W N -0.328 121.011 121.300 0.065 0.000 2.844 136 W HA 0.868 5.528 4.660 -0.000 0.000 0.340 136 W C -3.234 173.387 176.519 0.170 0.000 1.093 136 W CA -3.446 53.974 57.345 0.125 0.000 1.212 136 W CB 0.617 30.065 29.460 -0.020 0.000 1.422 136 W HN -0.288 nan 8.180 nan 0.000 0.515 137 P HA 0.262 nan 4.420 nan 0.000 0.268 137 P C 0.041 177.561 177.300 0.367 0.000 1.205 137 P CA 0.593 63.846 63.100 0.256 0.000 0.771 137 P CB 0.578 32.406 31.700 0.213 0.000 0.858 138 E N 0.672 120.988 120.200 0.193 0.000 2.405 138 E HA 0.614 4.964 4.350 -0.000 0.000 0.249 138 E C 0.071 176.735 176.600 0.107 0.000 1.028 138 E CA -0.522 56.012 56.400 0.224 0.000 0.897 138 E CB -0.240 29.548 29.700 0.147 0.000 1.262 138 E HN 0.528 nan 8.360 nan 0.000 0.442 139 E N -0.598 119.656 120.200 0.091 0.000 2.324 139 E HA 0.476 4.826 4.350 -0.000 0.000 0.271 139 E C 0.196 176.812 176.600 0.026 0.000 1.028 139 E CA 0.140 56.561 56.400 0.035 0.000 0.890 139 E CB -0.009 29.713 29.700 0.037 0.000 1.004 139 E HN 1.128 nan 8.360 nan 0.000 0.431 140 E N 3.034 123.239 120.200 0.008 0.000 3.406 140 E HA 0.409 4.759 4.350 -0.000 0.000 0.210 140 E C -0.410 176.184 176.600 -0.009 0.000 1.167 140 E CA -0.369 56.028 56.400 -0.006 0.000 1.132 140 E CB -0.246 29.448 29.700 -0.010 0.000 1.309 140 E HN 0.683 nan 8.360 nan 0.000 0.424 141 E N -0.148 120.052 120.200 -0.001 0.000 2.222 141 E HA 0.522 4.872 4.350 -0.000 0.000 0.272 141 E C -0.562 176.040 176.600 0.003 0.000 0.982 141 E CA -0.841 55.560 56.400 0.000 0.000 0.842 141 E CB 1.710 31.414 29.700 0.007 0.000 1.144 141 E HN 0.199 nan 8.360 nan 0.000 0.397 142 D N -0.225 120.178 120.400 0.006 0.000 2.454 142 D HA 0.095 4.735 4.640 -0.000 0.000 0.214 142 D C -0.327 176.003 176.300 0.051 0.000 1.088 142 D CA 0.460 54.469 54.000 0.015 0.000 0.855 142 D CB 0.909 41.711 40.800 0.002 0.000 1.025 142 D HN 0.162 nan 8.370 nan 0.000 0.502 143 S N -0.099 115.624 115.700 0.038 0.000 2.540 143 S HA 0.655 5.125 4.470 -0.000 0.000 0.275 143 S C -2.039 172.572 174.600 0.018 0.000 1.123 143 S CA -0.627 57.600 58.200 0.045 0.000 0.907 143 S CB 0.927 64.131 63.200 0.007 0.000 1.081 143 S HN -0.045 nan 8.310 nan 0.000 0.476 144 L N 3.634 124.880 121.223 0.039 0.000 2.408 144 L HA 0.767 5.107 4.340 -0.000 0.000 0.268 144 L C -0.601 176.211 176.870 -0.097 0.000 0.986 144 L CA 0.003 54.803 54.840 -0.068 0.000 0.820 144 L CB 2.153 44.221 42.059 0.016 0.000 1.303 144 L HN 0.788 nan 8.230 nan 0.000 0.411 145 S N 2.280 117.796 115.700 -0.306 0.000 2.526 145 S HA 0.814 5.284 4.470 -0.000 0.000 0.293 145 S C -1.023 173.288 174.600 -0.481 0.000 1.092 145 S CA -0.556 57.520 58.200 -0.207 0.000 0.980 145 S CB 1.387 64.533 63.200 -0.090 0.000 1.048 145 S HN 0.253 nan 8.310 nan 0.000 0.483 146 F N 1.950 121.935 119.950 0.058 0.000 2.499 146 F HA 0.482 5.008 4.527 -0.000 0.000 0.333 146 F C -2.160 173.666 175.800 0.044 0.000 1.138 146 F CA -1.919 56.110 58.000 0.049 0.000 0.945 146 F CB 2.694 41.730 39.000 0.061 0.000 1.181 146 F HN 0.423 nan 8.300 nan 0.000 0.435 147 P HA 0.178 nan 4.420 nan 0.000 0.262 147 P C 0.746 178.033 177.300 -0.023 0.000 1.304 147 P CA 1.010 64.166 63.100 0.092 0.000 0.859 147 P CB 0.492 32.245 31.700 0.088 0.000 1.310 148 E N -1.698 118.478 120.200 -0.040 0.000 3.680 148 E HA -0.342 4.008 4.350 -0.000 0.000 0.309 148 E C 1.311 177.887 176.600 -0.040 0.000 0.793 148 E CA 1.869 58.231 56.400 -0.064 0.000 1.083 148 E CB -2.703 26.932 29.700 -0.108 0.000 1.548 148 E HN 0.535 nan 8.360 nan 0.000 0.456 149 S N -0.857 114.832 115.700 -0.018 0.000 2.748 149 S HA 0.611 5.081 4.470 -0.000 0.000 0.241 149 S C 1.866 176.465 174.600 -0.001 0.000 1.064 149 S CA 1.186 59.379 58.200 -0.012 0.000 0.892 149 S CB -0.092 63.104 63.200 -0.007 0.000 0.810 149 S HN 1.796 nan 8.310 nan 0.000 0.555 150 G N -0.295 108.510 108.800 0.009 0.000 2.614 150 G HA2 0.405 4.365 3.960 -0.000 0.000 0.239 150 G HA3 0.405 4.365 3.960 -0.000 0.000 0.239 150 G C 0.788 175.698 174.900 0.016 0.000 1.240 150 G CA 0.752 45.861 45.100 0.016 0.000 0.842 150 G HN 0.870 nan 8.290 nan 0.000 0.584 151 H N -0.875 118.205 119.070 0.017 0.000 2.256 151 H HA 0.137 4.693 4.556 -0.000 0.000 0.299 151 H C 1.661 177.002 175.328 0.022 0.000 1.071 151 H CA 1.902 57.960 56.048 0.016 0.000 1.280 151 H CB -1.221 28.550 29.762 0.015 0.000 1.370 151 H HN 0.931 nan 8.280 nan 0.000 0.490 152 D N 0.724 121.141 120.400 0.028 0.000 2.359 152 D HA 0.644 5.283 4.640 -0.000 0.000 0.250 152 D C 0.164 176.494 176.300 0.050 0.000 1.264 152 D CA 0.291 54.314 54.000 0.037 0.000 0.911 152 D CB -0.418 40.403 40.800 0.035 0.000 1.056 152 D HN 1.215 nan 8.370 nan 0.000 0.499 153 A N 1.839 124.694 122.820 0.058 0.000 2.454 153 A HA 0.789 5.109 4.320 -0.000 0.000 0.302 153 A C -0.466 177.181 177.584 0.104 0.000 1.079 153 A CA -0.525 51.559 52.037 0.080 0.000 0.731 153 A CB 1.316 20.352 19.000 0.060 0.000 1.299 153 A HN 0.657 nan 8.150 nan 0.000 0.413 154 I N 1.288 121.948 120.570 0.151 0.000 2.353 154 I HA 0.324 4.494 4.170 -0.000 0.000 0.293 154 I C -0.334 175.919 176.117 0.227 0.000 0.992 154 I CA -0.638 60.772 61.300 0.184 0.000 1.268 154 I CB 1.631 39.745 38.000 0.190 0.000 1.387 154 I HN 0.504 nan 8.210 nan 0.000 0.478 155 K N 4.743 125.283 120.400 0.234 0.000 2.138 155 K HA 0.602 4.922 4.320 -0.000 0.000 0.263 155 K C -1.044 175.780 176.600 0.373 0.000 0.965 155 K CA -0.480 55.955 56.287 0.247 0.000 0.868 155 K CB 1.994 34.570 32.500 0.127 0.000 1.083 155 K HN 0.271 nan 8.250 nan 0.000 0.443 156 V N 2.501 122.618 119.914 0.339 0.000 2.407 156 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 156 V C -0.325 175.953 176.094 0.308 0.000 1.018 156 V CA -0.800 61.715 62.300 0.358 0.000 0.842 156 V CB 1.350 33.423 31.823 0.418 0.000 0.996 156 V HN 0.979 nan 8.190 nan 0.000 0.426 157 T N 2.322 117.073 114.554 0.330 0.000 2.942 157 T HA 0.695 5.045 4.350 -0.000 0.000 0.289 157 T C -0.008 174.837 174.700 0.242 0.000 1.044 157 T CA -0.938 61.318 62.100 0.258 0.000 1.023 157 T CB 1.648 70.674 68.868 0.263 0.000 1.123 157 T HN 0.484 nan 8.240 nan 0.000 0.512 158 R N 0.782 121.393 120.500 0.186 0.000 2.774 158 R HA 0.423 4.763 4.340 -0.000 0.000 0.269 158 R C -0.048 176.338 176.300 0.144 0.000 1.068 158 R CA -0.427 55.776 56.100 0.172 0.000 1.180 158 R CB 0.235 30.563 30.300 0.046 0.000 1.077 158 R HN 0.727 nan 8.270 nan 0.000 0.513 164 Y N 1.647 121.947 120.300 -0.001 0.000 2.457 164 Y HA 0.394 4.944 4.550 -0.000 0.000 0.341 164 Y C 1.019 176.909 175.900 -0.017 0.000 1.240 164 Y CA -0.031 58.058 58.100 -0.017 0.000 1.437 164 Y CB 0.633 39.085 38.460 -0.015 0.000 1.328 164 Y HN 0.749 nan 8.280 nan 0.000 0.588 165 E N 0.247 120.511 120.200 0.107 0.000 2.367 165 E HA 0.633 4.983 4.350 -0.000 0.000 0.273 165 E C -1.844 174.769 176.600 0.021 0.000 0.903 165 E CA -1.119 55.316 56.400 0.058 0.000 0.764 165 E CB 2.472 32.190 29.700 0.029 0.000 1.252 165 E HN 0.197 nan 8.360 nan 0.000 0.446 166 V N 1.609 121.539 119.914 0.027 0.000 2.376 166 V HA 0.183 4.302 4.120 -0.000 0.000 0.287 166 V C -0.891 175.212 176.094 0.014 0.000 1.015 166 V CA -0.745 61.564 62.300 0.016 0.000 0.834 166 V CB 1.527 33.369 31.823 0.033 0.000 1.001 166 V HN 0.736 nan 8.190 nan 0.000 0.428 167 D N 4.212 124.616 120.400 0.007 0.000 2.441 167 D HA 0.378 5.018 4.640 -0.000 0.000 0.221 167 D C 0.991 177.304 176.300 0.023 0.000 1.156 167 D CA 0.120 54.126 54.000 0.010 0.000 0.896 167 D CB 1.897 42.697 40.800 0.000 0.000 1.028 167 D HN 0.584 nan 8.370 nan 0.000 0.509 168 A N 4.207 127.042 122.820 0.024 0.000 1.972 168 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 168 A C 1.840 179.445 177.584 0.034 0.000 1.169 168 A CA 1.117 53.172 52.037 0.030 0.000 0.635 168 A CB -0.114 18.901 19.000 0.025 0.000 0.810 168 A HN 0.638 nan 8.150 nan 0.000 0.446 169 E N -0.390 119.826 120.200 0.027 0.000 2.112 169 E HA 0.010 4.360 4.350 -0.000 0.000 0.190 169 E C 1.505 178.128 176.600 0.039 0.000 0.979 169 E CA 0.699 57.115 56.400 0.027 0.000 0.814 169 E CB -0.137 29.571 29.700 0.014 0.000 0.762 169 E HN 0.612 nan 8.360 nan 0.000 0.460 170 L N 0.696 121.941 121.223 0.035 0.000 2.592 170 L HA 0.037 4.377 4.340 -0.000 0.000 0.227 170 L C -0.113 176.839 176.870 0.137 0.000 1.127 170 L CA -0.086 54.778 54.840 0.039 0.000 0.884 170 L CB 0.016 42.062 42.059 -0.021 0.000 1.065 170 L HN -0.003 nan 8.230 nan 0.000 0.457 171 D N 1.295 121.776 120.400 0.134 0.000 2.689 171 D HA -0.179 4.461 4.640 -0.000 0.000 0.237 171 D C -0.388 176.054 176.300 0.236 0.000 1.148 171 D CA 0.965 55.071 54.000 0.176 0.000 0.656 171 D CB -0.915 40.012 40.800 0.212 0.000 1.050 171 D HN 0.246 nan 8.370 nan 0.000 0.426 172 I N 0.169 120.812 120.570 0.122 0.000 2.439 172 I HA 0.262 4.432 4.170 -0.000 0.000 0.285 172 I C 0.195 176.309 176.117 -0.005 0.000 1.021 172 I CA -0.986 60.360 61.300 0.077 0.000 1.091 172 I CB 2.002 40.012 38.000 0.017 0.000 1.242 172 I HN -0.299 nan 8.210 nan 0.000 0.439 173 V N 6.551 126.429 119.914 -0.058 0.000 2.427 173 V HA 0.471 4.591 4.120 -0.000 0.000 0.286 173 V C 0.136 176.110 176.094 -0.200 0.000 1.034 173 V CA -0.711 61.506 62.300 -0.138 0.000 0.893 173 V CB 1.468 33.159 31.823 -0.221 0.000 0.982 173 V HN 0.653 nan 8.190 nan 0.000 0.452 174 R N 4.130 124.515 120.500 -0.192 0.000 2.338 174 R HA 0.631 4.971 4.340 -0.000 0.000 0.317 174 R C -0.567 175.518 176.300 -0.358 0.000 0.968 174 R CA -0.624 55.348 56.100 -0.214 0.000 0.849 174 R CB 1.746 31.977 30.300 -0.114 0.000 1.128 174 R HN 0.605 nan 8.270 nan 0.000 0.448 175 R N 3.515 123.740 120.500 -0.459 0.000 2.352 175 R HA 0.283 4.623 4.340 -0.000 0.000 0.304 175 R C -2.601 173.550 176.300 -0.248 0.000 1.104 175 R CA -2.013 53.667 56.100 -0.699 0.000 0.991 175 R CB 1.755 31.432 30.300 -1.039 0.000 1.140 175 R HN 0.300 nan 8.270 nan 0.000 0.540 176 P HA 0.144 nan 4.420 nan 0.000 0.276 176 P C -0.688 176.685 177.300 0.122 0.000 1.243 176 P CA 0.083 63.204 63.100 0.035 0.000 0.768 176 P CB 0.799 32.537 31.700 0.063 0.000 0.856 177 L N 2.629 123.906 121.223 0.089 0.000 2.333 177 L HA 0.667 5.007 4.340 -0.000 0.000 0.263 177 L C -0.575 176.340 176.870 0.075 0.000 1.014 177 L CA -1.299 53.630 54.840 0.148 0.000 0.820 177 L CB 2.271 44.449 42.059 0.198 0.000 1.352 177 L HN 0.005 nan 8.230 nan 0.000 0.421 178 V N 2.000 121.970 119.914 0.093 0.000 2.487 178 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 178 V C -0.259 175.792 176.094 -0.071 0.000 1.028 178 V CA -0.412 61.860 62.300 -0.047 0.000 0.860 178 V CB 1.957 33.733 31.823 -0.078 0.000 0.991 178 V HN 0.467 nan 8.190 nan 0.000 0.427 179 I N 4.137 124.630 120.570 -0.128 0.000 2.336 179 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 179 I C -0.693 175.315 176.117 -0.181 0.000 0.991 179 I CA -0.455 60.833 61.300 -0.021 0.000 1.227 179 I CB 1.096 39.148 38.000 0.087 0.000 1.366 179 I HN 0.678 nan 8.210 nan 0.000 0.466 180 H N 4.922 124.061 119.070 0.116 0.000 2.673 180 H HA 0.388 4.944 4.556 -0.000 0.000 0.293 180 H C -0.684 174.692 175.328 0.080 0.000 1.065 180 H CA -0.575 55.527 56.048 0.090 0.000 1.236 180 H CB 1.018 30.827 29.762 0.077 0.000 1.389 180 H HN 0.218 nan 8.280 nan 0.000 0.481 181 V N 5.325 125.323 119.914 0.141 0.000 2.406 181 V HA 0.207 4.327 4.120 -0.000 0.000 0.272 181 V C -1.984 174.163 176.094 0.088 0.000 1.043 181 V CA -2.052 60.307 62.300 0.099 0.000 0.915 181 V CB 1.099 32.954 31.823 0.053 0.000 0.988 181 V HN 0.613 nan 8.190 nan 0.000 0.466 182 P HA 0.200 nan 4.420 nan 0.000 0.260 182 P C 0.927 178.255 177.300 0.047 0.000 1.185 182 P CA 1.280 64.417 63.100 0.062 0.000 0.763 182 P CB 0.445 32.176 31.700 0.052 0.000 0.776 183 G N 1.505 110.331 108.800 0.044 0.000 2.176 183 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.232 183 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.232 183 G C 0.002 174.921 174.900 0.031 0.000 0.986 183 G CA -0.260 44.859 45.100 0.033 0.000 0.643 183 G HN 0.511 nan 8.290 nan 0.000 0.522 184 K N 0.114 120.538 120.400 0.041 0.000 2.443 184 K HA 0.602 4.922 4.320 -0.000 0.000 0.251 184 K C -2.777 173.853 176.600 0.051 0.000 0.972 184 K CA -1.819 54.489 56.287 0.035 0.000 0.833 184 K CB 1.666 34.180 32.500 0.024 0.000 1.317 184 K HN 0.004 nan 8.250 nan 0.000 0.441 185 P HA 0.196 nan 4.420 nan 0.000 0.271 185 P C -0.029 177.302 177.300 0.052 0.000 1.218 185 P CA -0.177 62.954 63.100 0.052 0.000 0.780 185 P CB 0.390 32.115 31.700 0.042 0.000 0.901 186 M N 1.741 121.368 119.600 0.044 0.000 2.234 186 M HA -0.077 4.403 4.480 -0.000 0.000 0.326 186 M C 0.427 176.734 176.300 0.010 0.000 1.077 186 M CA 1.190 56.462 55.300 -0.048 0.000 1.052 186 M CB -0.261 32.305 32.600 -0.057 0.000 1.607 186 M HN 0.466 nan 8.290 nan 0.000 0.445 187 H N 3.062 122.049 119.070 -0.139 0.000 2.744 187 H HA 0.423 4.979 4.556 -0.000 0.000 0.339 187 H C -1.154 174.125 175.328 -0.081 0.000 1.004 187 H CA -0.830 55.168 56.048 -0.084 0.000 1.257 187 H CB 0.874 30.598 29.762 -0.064 0.000 1.552 187 H HN 0.550 nan 8.280 nan 0.000 0.522 188 R N 3.323 123.500 120.500 -0.539 0.000 2.459 188 R HA 0.637 4.977 4.340 -0.000 0.000 0.281 188 R C -1.020 174.930 176.300 -0.584 0.000 1.050 188 R CA -1.148 54.711 56.100 -0.402 0.000 1.055 188 R CB 1.677 31.848 30.300 -0.216 0.000 1.045 188 R HN 0.271 nan 8.270 nan 0.000 0.495 189 V N 3.482 123.245 119.914 -0.252 0.000 2.891 189 V HA 0.320 4.440 4.120 -0.000 0.000 0.304 189 V C -1.759 174.311 176.094 -0.041 0.000 1.171 189 V CA -1.092 61.128 62.300 -0.132 0.000 0.943 189 V CB 2.228 34.049 31.823 -0.003 0.000 1.037 189 V HN 0.685 nan 8.190 nan 0.000 0.427 190 L N 6.413 127.615 121.223 -0.036 0.000 2.265 190 L HA 0.673 5.013 4.340 -0.000 0.000 0.289 190 L C -0.053 176.804 176.870 -0.023 0.000 1.033 190 L CA 0.348 55.166 54.840 -0.036 0.000 0.814 190 L CB 1.470 43.499 42.059 -0.049 0.000 1.203 190 L HN 0.880 nan 8.230 nan 0.000 0.423 191 Q N 4.048 123.826 119.800 -0.038 0.000 2.230 191 Q HA 0.679 5.019 4.340 -0.000 0.000 0.253 191 Q C -1.617 174.303 176.000 -0.134 0.000 0.919 191 Q CA -0.793 54.988 55.803 -0.037 0.000 0.908 191 Q CB 1.965 30.716 28.738 0.021 0.000 1.245 191 Q HN 0.475 nan 8.270 nan 0.000 0.437 192 V N 3.360 123.215 119.914 -0.099 0.000 2.378 192 V HA 0.310 4.430 4.120 -0.000 0.000 0.288 192 V C -0.646 175.384 176.094 -0.106 0.000 1.016 192 V CA -0.628 61.603 62.300 -0.115 0.000 0.840 192 V CB 1.303 33.083 31.823 -0.073 0.000 0.994 192 V HN 0.881 nan 8.190 nan 0.000 0.431 193 Q N 3.672 123.381 119.800 -0.152 0.000 2.322 193 Q HA 0.430 4.770 4.340 -0.000 0.000 0.265 193 Q C -1.944 174.080 176.000 0.039 0.000 0.985 193 Q CA -0.701 55.033 55.803 -0.115 0.000 0.849 193 Q CB 1.903 30.475 28.738 -0.277 0.000 1.274 193 Q HN 0.728 nan 8.270 nan 0.000 0.449 194 Y N 4.267 124.545 120.300 -0.035 0.000 2.331 194 Y HA 0.336 4.886 4.550 -0.000 0.000 0.338 194 Y C -0.086 175.852 175.900 0.064 0.000 0.976 194 Y CA -0.860 57.263 58.100 0.038 0.000 1.137 194 Y CB 1.397 39.933 38.460 0.128 0.000 1.172 194 Y HN 0.442 nan 8.280 nan 0.000 0.478 195 V N 2.532 122.307 119.914 -0.232 0.000 3.427 195 V HA 0.456 4.575 4.120 -0.000 0.000 0.305 195 V C 0.952 176.804 176.094 -0.403 0.000 1.412 195 V CA 0.811 62.953 62.300 -0.263 0.000 1.086 195 V CB 0.269 32.044 31.823 -0.079 0.000 0.964 195 V HN 0.914 nan 8.190 nan 0.000 0.439 196 G N -0.327 107.920 108.800 -0.922 0.000 3.609 196 G HA2 0.190 4.150 3.960 -0.000 0.000 0.280 196 G HA3 0.190 4.150 3.960 -0.000 0.000 0.280 196 G C -0.474 174.147 174.900 -0.465 0.000 1.155 196 G CA -0.185 44.601 45.100 -0.524 0.000 0.876 196 G HN 0.447 nan 8.290 nan 0.000 0.535 197 W N 1.974 122.868 121.300 -0.677 0.000 2.517 197 W HA 0.473 5.133 4.660 -0.000 0.000 0.301 197 W C -2.831 173.573 176.519 -0.192 0.000 1.002 197 W CA -3.541 53.615 57.345 -0.315 0.000 1.415 197 W CB 1.877 31.214 29.460 -0.204 0.000 1.275 197 W HN -0.026 nan 8.180 nan 0.000 0.413 198 P HA 0.033 nan 4.420 nan 0.000 0.275 198 P C -0.012 177.291 177.300 0.005 0.000 1.227 198 P CA 0.070 63.212 63.100 0.069 0.000 0.781 198 P CB 0.945 32.694 31.700 0.082 0.000 0.906 199 D N 1.973 122.308 120.400 -0.110 0.000 2.506 199 D HA -0.120 4.520 4.640 -0.000 0.000 0.234 199 D C 0.923 177.084 176.300 -0.232 0.000 1.143 199 D CA 0.985 54.797 54.000 -0.313 0.000 0.871 199 D CB 0.025 40.602 40.800 -0.372 0.000 1.190 199 D HN 0.509 nan 8.370 nan 0.000 0.459 200 H N -0.208 118.834 119.070 -0.047 0.000 3.366 200 H HA -0.174 4.382 4.556 -0.000 0.000 0.233 200 H C 0.807 176.160 175.328 0.041 0.000 1.102 200 H CA 1.146 57.187 56.048 -0.012 0.000 1.184 200 H CB -1.637 28.117 29.762 -0.013 0.000 1.216 200 H HN 0.420 nan 8.280 nan 0.000 0.317 201 G N -0.033 108.860 108.800 0.156 0.000 3.107 201 G HA2 0.658 4.618 3.960 -0.000 0.000 0.232 201 G HA3 0.658 4.618 3.960 -0.000 0.000 0.232 201 G C 0.046 175.170 174.900 0.373 0.000 1.339 201 G CA -0.041 45.184 45.100 0.208 0.000 1.033 201 G HN 0.427 nan 8.290 nan 0.000 0.567 202 V N -2.968 117.078 119.914 0.221 0.000 2.960 202 V HA 0.704 4.824 4.120 -0.000 0.000 0.315 202 V C -2.793 173.041 176.094 -0.433 0.000 1.087 202 V CA -2.676 59.603 62.300 -0.035 0.000 0.982 202 V CB 1.702 33.449 31.823 -0.127 0.000 1.039 202 V HN 0.485 nan 8.190 nan 0.000 0.437 203 P HA 0.146 nan 4.420 nan 0.000 0.265 203 P C 0.183 177.300 177.300 -0.305 0.000 1.187 203 P CA 0.334 62.940 63.100 -0.824 0.000 0.766 203 P CB 0.389 31.485 31.700 -1.008 0.000 0.820 204 E N 0.329 120.484 120.200 -0.074 0.000 2.502 204 E HA 0.052 4.402 4.350 -0.000 0.000 0.194 204 E C 0.104 176.699 176.600 -0.009 0.000 1.062 204 E CA 0.252 56.639 56.400 -0.023 0.000 0.867 204 E CB 0.187 29.898 29.700 0.018 0.000 0.888 204 E HN 0.440 nan 8.360 nan 0.000 0.510 205 S N -1.544 114.144 115.700 -0.020 0.000 2.563 205 S HA 0.469 4.939 4.470 -0.000 0.000 0.279 205 S C 0.359 174.921 174.600 -0.065 0.000 1.155 205 S CA -0.344 57.837 58.200 -0.031 0.000 0.928 205 S CB 1.470 64.674 63.200 0.006 0.000 1.107 205 S HN -0.013 nan 8.310 nan 0.000 0.462 206 A N 3.389 126.175 122.820 -0.057 0.000 1.978 206 A HA 0.235 4.555 4.320 -0.000 0.000 0.220 206 A C 2.274 179.854 177.584 -0.007 0.000 1.170 206 A CA 2.076 54.097 52.037 -0.027 0.000 0.636 206 A CB -1.342 17.646 19.000 -0.021 0.000 0.810 206 A HN 1.695 nan 8.150 nan 0.000 0.448 207 A N -0.682 122.118 122.820 -0.034 0.000 1.930 207 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 207 A C 2.432 179.962 177.584 -0.089 0.000 1.175 207 A CA 1.881 53.889 52.037 -0.047 0.000 0.627 207 A CB -0.785 18.192 19.000 -0.038 0.000 0.815 207 A HN 0.448 nan 8.150 nan 0.000 0.443 208 S N -0.852 114.771 115.700 -0.128 0.000 2.353 208 S HA -0.150 4.319 4.470 -0.000 0.000 0.222 208 S C 1.686 176.095 174.600 -0.319 0.000 1.035 208 S CA 1.527 59.551 58.200 -0.294 0.000 1.025 208 S CB -0.541 62.378 63.200 -0.468 0.000 0.902 208 S HN 0.577 nan 8.310 nan 0.000 0.440 209 F N 2.756 122.461 119.950 -0.408 0.000 2.126 209 F HA -0.160 4.367 4.527 0.000 0.000 0.299 209 F C 1.858 177.535 175.800 -0.206 0.000 1.096 209 F CA 1.412 59.207 58.000 -0.341 0.000 1.255 209 F CB -0.602 38.205 39.000 -0.321 0.000 0.997 209 F HN 0.115 nan 8.300 nan 0.000 0.479 210 D N -0.190 120.126 120.400 -0.139 0.000 2.144 210 D HA -0.169 4.470 4.640 -0.000 0.000 0.200 210 D C 2.158 178.355 176.300 -0.171 0.000 0.978 210 D CA 1.341 55.239 54.000 -0.170 0.000 0.833 210 D CB -0.398 40.354 40.800 -0.081 0.000 0.961 210 D HN 0.343 nan 8.370 nan 0.000 0.470 211 E N 0.737 120.843 120.200 -0.155 0.000 2.085 211 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 211 E C 2.164 178.673 176.600 -0.152 0.000 0.994 211 E CA 0.806 57.125 56.400 -0.134 0.000 0.801 211 E CB -0.388 29.236 29.700 -0.126 0.000 0.743 211 E HN 0.242 nan 8.360 nan 0.000 0.453 212 L N -0.128 120.970 121.223 -0.209 0.000 2.012 212 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 212 L C 2.628 179.394 176.870 -0.174 0.000 1.073 212 L CA 1.223 55.952 54.840 -0.184 0.000 0.748 212 L CB -0.550 41.397 42.059 -0.186 0.000 0.891 212 L HN 0.213 nan 8.230 nan 0.000 0.431 213 L N -0.800 120.268 121.223 -0.258 0.000 2.079 213 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 213 L C 2.872 179.719 176.870 -0.038 0.000 1.081 213 L CA 1.464 56.207 54.840 -0.162 0.000 0.752 213 L CB -0.532 41.373 42.059 -0.256 0.000 0.896 213 L HN 0.296 nan 8.230 nan 0.000 0.433 214 S N -0.540 115.118 115.700 -0.071 0.000 2.368 214 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 214 S C 1.989 176.579 174.600 -0.018 0.000 1.029 214 S CA 1.190 59.373 58.200 -0.029 0.000 0.988 214 S CB -0.159 63.012 63.200 -0.047 0.000 0.838 214 S HN 0.169 nan 8.310 nan 0.000 0.462 215 V N 1.945 121.829 119.914 -0.049 0.000 2.407 215 V HA -0.132 3.987 4.120 -0.000 0.000 0.248 215 V C 2.284 178.340 176.094 -0.064 0.000 1.055 215 V CA 1.883 64.151 62.300 -0.053 0.000 1.049 215 V CB -0.602 31.180 31.823 -0.069 0.000 0.662 215 V HN 0.528 nan 8.190 nan 0.000 0.455 216 I N -0.224 120.306 120.570 -0.067 0.000 2.202 216 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 216 I C 2.540 178.606 176.117 -0.086 0.000 1.091 216 I CA 1.770 62.983 61.300 -0.145 0.000 1.368 216 I CB -0.403 37.506 38.000 -0.152 0.000 1.058 216 I HN 0.248 nan 8.210 nan 0.000 0.410 217 K N 1.060 121.562 120.400 0.169 0.000 2.097 217 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 217 K C 1.357 178.106 176.600 0.248 0.000 1.049 217 K CA 1.519 58.018 56.287 0.352 0.000 0.933 217 K CB 0.034 32.694 32.500 0.265 0.000 0.717 217 K HN 0.236 nan 8.250 nan 0.000 0.442 218 N N 0.306 119.072 118.700 0.111 0.000 2.383 218 N HA -0.023 4.717 4.740 -0.000 0.000 0.192 218 N C -0.560 174.982 175.510 0.054 0.000 1.141 218 N CA 0.149 53.243 53.050 0.073 0.000 0.851 218 N CB -0.228 38.278 38.487 0.031 0.000 0.976 218 N HN 0.170 nan 8.380 nan 0.000 0.465 219 C N 2.278 121.603 119.300 0.041 0.000 2.482 219 C HA 0.366 4.826 4.460 -0.000 0.000 0.378 219 C C 0.726 175.775 174.990 0.100 0.000 1.284 219 C CA -0.855 58.160 59.018 -0.004 0.000 1.826 219 C CB -1.155 26.492 27.740 -0.156 0.000 2.473 219 C HN 0.218 nan 8.230 nan 0.000 0.562 220 V N 5.359 125.308 119.914 0.058 0.000 2.432 220 V HA 0.773 4.893 4.120 -0.000 0.000 0.271 220 V C 0.087 176.207 176.094 0.044 0.000 1.046 220 V CA 0.201 62.539 62.300 0.064 0.000 0.945 220 V CB 0.812 32.654 31.823 0.032 0.000 0.992 220 V HN 1.013 nan 8.190 nan 0.000 0.471 221 T N 2.591 117.181 114.554 0.061 0.000 2.977 221 T HA 0.471 4.821 4.350 -0.000 0.000 0.345 221 T C 0.426 175.141 174.700 0.024 0.000 1.562 221 T CA 0.291 62.409 62.100 0.030 0.000 1.090 221 T CB 1.893 70.761 68.868 0.000 0.000 1.383 221 T HN 1.137 nan 8.240 nan 0.000 0.484 222 T N -0.102 114.456 114.554 0.007 0.000 3.044 222 T HA 0.422 4.772 4.350 -0.000 0.000 0.260 222 T C 0.445 175.138 174.700 -0.011 0.000 1.019 222 T CA -0.172 61.926 62.100 -0.003 0.000 0.921 222 T CB 0.118 68.985 68.868 -0.001 0.000 1.053 222 T HN 0.414 nan 8.240 nan 0.000 0.533 223 S N 2.594 118.284 115.700 -0.017 0.000 2.621 223 S HA 0.659 5.128 4.470 -0.000 0.000 0.302 223 S C -2.781 171.768 174.600 -0.086 0.000 1.093 223 S CA -1.305 56.876 58.200 -0.031 0.000 1.017 223 S CB 1.355 64.544 63.200 -0.018 0.000 1.077 223 S HN 0.126 nan 8.310 nan 0.000 0.517 224 P HA 0.163 nan 4.420 nan 0.000 0.268 224 P C -0.844 176.310 177.300 -0.243 0.000 1.208 224 P CA 0.038 62.999 63.100 -0.232 0.000 0.777 224 P CB 0.231 31.749 31.700 -0.303 0.000 0.875 225 I N 2.463 122.817 120.570 -0.359 0.000 2.342 225 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 225 I C 0.511 176.576 176.117 -0.087 0.000 1.010 225 I CA -0.635 60.515 61.300 -0.251 0.000 1.308 225 I CB 0.647 38.422 38.000 -0.374 0.000 1.400 225 I HN 0.200 nan 8.210 nan 0.000 0.488 226 L N 8.281 129.478 121.223 -0.044 0.000 2.265 226 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 226 L C -0.879 176.053 176.870 0.103 0.000 1.058 226 L CA -0.341 54.508 54.840 0.015 0.000 0.809 226 L CB 0.948 42.999 42.059 -0.013 0.000 1.179 226 L HN 0.314 nan 8.230 nan 0.000 0.429 227 V N 4.652 124.637 119.914 0.118 0.000 2.540 227 V HA 0.528 4.648 4.120 -0.000 0.000 0.302 227 V C -0.699 175.474 176.094 0.132 0.000 1.035 227 V CA -0.542 61.808 62.300 0.083 0.000 0.873 227 V CB 1.553 33.385 31.823 0.016 0.000 0.992 227 V HN 0.992 nan 8.190 nan 0.000 0.428 228 H N 1.740 120.837 119.070 0.046 0.000 2.977 228 H HA 0.953 5.509 4.556 -0.000 0.000 0.350 228 H C -0.308 175.008 175.328 -0.020 0.000 1.238 228 H CA 0.064 56.124 56.048 0.020 0.000 1.124 228 H CB 1.425 31.218 29.762 0.052 0.000 1.866 228 H HN 1.006 nan 8.280 nan 0.000 0.550 229 C N 0.011 119.343 119.300 0.054 0.000 3.214 229 C HA 0.689 5.149 4.460 -0.000 0.000 0.378 229 C C 1.931 176.991 174.990 0.117 0.000 2.231 229 C CA -0.013 58.980 59.018 -0.042 0.000 1.192 229 C CB 0.916 28.540 27.740 -0.194 0.000 2.621 229 C HN 0.873 nan 8.230 nan 0.000 0.433 230 S N -0.228 115.499 115.700 0.047 0.000 2.351 230 S HA -0.024 4.446 4.470 -0.000 0.000 0.220 230 S C 1.973 176.690 174.600 0.194 0.000 1.035 230 S CA 3.272 61.544 58.200 0.119 0.000 1.031 230 S CB -0.435 62.834 63.200 0.114 0.000 0.928 230 S HN 1.934 nan 8.310 nan 0.000 0.433 231 A N -0.684 122.243 122.820 0.178 0.000 2.095 231 A HA 0.495 4.815 4.320 -0.000 0.000 0.212 231 A C 1.587 179.222 177.584 0.086 0.000 1.162 231 A CA 0.974 53.127 52.037 0.194 0.000 0.753 231 A CB -0.810 18.221 19.000 0.053 0.000 0.840 231 A HN 1.492 nan 8.150 nan 0.000 0.468 232 G N -0.904 107.919 108.800 0.037 0.000 2.248 232 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.263 232 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.263 232 G C 0.374 175.273 174.900 -0.001 0.000 1.082 232 G CA 0.463 45.580 45.100 0.029 0.000 0.863 232 G HN 0.365 nan 8.290 nan 0.000 0.495 233 I N -1.659 118.886 120.570 -0.041 0.000 4.147 233 I HA 0.165 4.335 4.170 -0.000 0.000 0.278 233 I C 2.489 178.569 176.117 -0.061 0.000 1.133 233 I CA 1.414 62.693 61.300 -0.034 0.000 1.317 233 I CB -0.927 37.064 38.000 -0.014 0.000 1.688 233 I HN 0.205 nan 8.210 nan 0.000 0.432 234 G N 1.457 110.199 108.800 -0.097 0.000 2.547 234 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.214 234 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.214 234 G C 1.601 176.403 174.900 -0.164 0.000 1.254 234 G CA 0.663 45.705 45.100 -0.097 0.000 0.817 234 G HN 0.192 nan 8.290 nan 0.000 0.551 235 R N 0.094 120.356 120.500 -0.397 0.000 2.115 235 R HA 0.061 4.401 4.340 -0.000 0.000 0.230 235 R C 2.847 178.867 176.300 -0.465 0.000 1.111 235 R CA 1.582 57.199 56.100 -0.805 0.000 0.976 235 R CB -0.813 28.543 30.300 -1.572 0.000 0.870 235 R HN 0.351 nan 8.270 nan 0.000 0.445 236 T N -0.471 113.910 114.554 -0.288 0.000 2.674 236 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 236 T C 1.958 176.605 174.700 -0.089 0.000 1.039 236 T CA 1.607 63.614 62.100 -0.156 0.000 1.150 236 T CB -0.651 68.161 68.868 -0.094 0.000 0.864 236 T HN 0.538 nan 8.240 nan 0.000 0.427 237 G N 0.817 109.583 108.800 -0.057 0.000 2.422 237 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 237 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 237 G C 1.709 176.634 174.900 0.042 0.000 1.140 237 G CA 1.299 46.388 45.100 -0.018 0.000 0.775 237 G HN 0.445 nan 8.290 nan 0.000 0.545 238 T N 1.138 115.754 114.554 0.104 0.000 2.684 238 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 238 T C 2.228 177.141 174.700 0.354 0.000 1.036 238 T CA 1.287 63.537 62.100 0.249 0.000 1.148 238 T CB -0.235 68.873 68.868 0.399 0.000 0.863 238 T HN 0.145 nan 8.240 nan 0.000 0.436 239 L N 0.851 122.306 121.223 0.387 0.000 2.027 239 L HA 0.073 4.412 4.340 -0.000 0.000 0.206 239 L C 2.157 179.034 176.870 0.011 0.000 1.074 239 L CA 1.504 56.538 54.840 0.323 0.000 0.745 239 L CB -0.608 41.610 42.059 0.266 0.000 0.898 239 L HN 0.281 nan 8.230 nan 0.000 0.433 240 I N -0.691 119.796 120.570 -0.139 0.000 2.202 240 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 240 I C 2.506 178.551 176.117 -0.120 0.000 1.091 240 I CA 1.251 62.328 61.300 -0.371 0.000 1.368 240 I CB -1.221 36.495 38.000 -0.473 0.000 1.058 240 I HN 0.422 nan 8.210 nan 0.000 0.410 241 G N 0.808 109.590 108.800 -0.030 0.000 2.491 241 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 241 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 241 G C 1.857 176.763 174.900 0.011 0.000 1.180 241 G CA 1.081 46.183 45.100 0.003 0.000 0.774 241 G HN 0.507 nan 8.290 nan 0.000 0.562 242 A N 0.009 122.875 122.820 0.076 0.000 1.908 242 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 242 A C 2.222 179.806 177.584 0.000 0.000 1.181 242 A CA 1.871 53.947 52.037 0.065 0.000 0.627 242 A CB -0.793 18.332 19.000 0.210 0.000 0.818 242 A HN 0.579 nan 8.150 nan 0.000 0.445 243 Y N 0.736 120.968 120.300 -0.114 0.000 2.114 243 Y HA -0.183 4.366 4.550 -0.000 0.000 0.282 243 Y C 2.608 178.505 175.900 -0.006 0.000 1.165 243 Y CA 1.667 59.722 58.100 -0.075 0.000 1.148 243 Y CB -0.574 37.841 38.460 -0.075 0.000 0.972 243 Y HN 0.314 nan 8.280 nan 0.000 0.504 244 A N 0.736 123.576 122.820 0.032 0.000 1.883 244 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 244 A C 2.442 179.949 177.584 -0.127 0.000 1.186 244 A CA 2.203 54.227 52.037 -0.022 0.000 0.624 244 A CB -1.619 17.408 19.000 0.045 0.000 0.822 244 A HN 0.677 nan 8.150 nan 0.000 0.444 245 A N -0.431 122.282 122.820 -0.179 0.000 1.930 245 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 245 A C 2.166 179.665 177.584 -0.141 0.000 1.175 245 A CA 1.392 53.297 52.037 -0.221 0.000 0.627 245 A CB -0.563 18.306 19.000 -0.218 0.000 0.815 245 A HN 0.472 nan 8.150 nan 0.000 0.443 246 L N -0.546 120.587 121.223 -0.150 0.000 2.046 246 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 246 L C 2.637 179.424 176.870 -0.138 0.000 1.077 246 L CA 1.052 55.805 54.840 -0.146 0.000 0.747 246 L CB -0.549 41.415 42.059 -0.160 0.000 0.896 246 L HN 0.443 nan 8.230 nan 0.000 0.432 247 L N -0.207 120.900 121.223 -0.193 0.000 1.989 247 L HA -0.282 4.058 4.340 -0.000 0.000 0.211 247 L C 2.564 179.418 176.870 -0.027 0.000 1.071 247 L CA 2.132 56.875 54.840 -0.162 0.000 0.749 247 L CB -0.994 40.917 42.059 -0.246 0.000 0.890 247 L HN 0.312 nan 8.230 nan 0.000 0.431 248 H N -0.090 118.902 119.070 -0.130 0.000 2.426 248 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 248 H C 2.254 177.527 175.328 -0.091 0.000 1.107 248 H CA 1.987 57.982 56.048 -0.087 0.000 1.298 248 H CB -0.243 29.479 29.762 -0.067 0.000 1.377 248 H HN 0.394 nan 8.280 nan 0.000 0.519 249 I N 0.170 120.743 120.570 0.005 0.000 2.202 249 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 249 I C 2.036 178.121 176.117 -0.053 0.000 1.091 249 I CA 1.354 62.623 61.300 -0.053 0.000 1.368 249 I CB -0.290 37.651 38.000 -0.098 0.000 1.058 249 I HN 0.284 nan 8.210 nan 0.000 0.410 250 E N 0.703 120.865 120.200 -0.062 0.000 2.153 250 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 250 E C 1.804 178.369 176.600 -0.057 0.000 0.988 250 E CA 0.835 57.199 56.400 -0.060 0.000 0.811 250 E CB -0.027 29.631 29.700 -0.069 0.000 0.746 250 E HN 0.390 nan 8.360 nan 0.000 0.466 251 R N -0.085 120.375 120.500 -0.068 0.000 2.363 251 R HA 0.086 4.426 4.340 -0.000 0.000 0.236 251 R C 0.700 176.965 176.300 -0.059 0.000 0.966 251 R CA 0.361 56.416 56.100 -0.074 0.000 1.100 251 R CB 0.278 30.509 30.300 -0.115 0.000 1.125 251 R HN 0.155 nan 8.270 nan 0.000 0.514 252 G N 2.491 111.266 108.800 -0.042 0.000 2.379 252 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.297 252 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.297 252 G C 0.551 175.441 174.900 -0.017 0.000 1.004 252 G CA 0.884 45.969 45.100 -0.025 0.000 0.921 252 G HN 0.619 nan 8.290 nan 0.000 0.511 253 I N -3.755 116.803 120.570 -0.021 0.000 3.936 253 I HA 0.670 4.840 4.170 -0.000 0.000 0.330 253 I C 1.241 177.399 176.117 0.068 0.000 1.509 253 I CA -0.441 60.857 61.300 -0.004 0.000 1.126 253 I CB -0.107 37.847 38.000 -0.077 0.000 1.115 253 I HN 0.300 nan 8.210 nan 0.000 0.424 254 L N 1.238 122.501 121.223 0.067 0.000 2.540 254 L HA 0.513 4.852 4.340 -0.000 0.000 0.276 254 L C 0.270 177.232 176.870 0.154 0.000 1.212 254 L CA 0.987 55.882 54.840 0.091 0.000 0.893 254 L CB -0.548 41.500 42.059 -0.018 0.000 1.138 254 L HN 0.469 nan 8.230 nan 0.000 0.491 255 T N 0.917 115.603 114.554 0.221 0.000 2.901 255 T HA 0.393 4.743 4.350 -0.000 0.000 0.293 255 T C 0.890 175.775 174.700 0.309 0.000 1.084 255 T CA 0.515 62.748 62.100 0.223 0.000 1.008 255 T CB 1.622 70.587 68.868 0.163 0.000 1.170 255 T HN 0.947 nan 8.240 nan 0.000 0.509 256 D N 0.783 121.295 120.400 0.186 0.000 2.182 256 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 256 D C 1.656 178.028 176.300 0.121 0.000 0.986 256 D CA 1.628 55.672 54.000 0.074 0.000 0.847 256 D CB 0.180 40.971 40.800 -0.014 0.000 0.942 256 D HN 0.413 nan 8.370 nan 0.000 0.467 257 S N -2.198 113.592 115.700 0.150 0.000 2.582 257 S HA 0.147 4.617 4.470 -0.000 0.000 0.234 257 S C 1.485 176.215 174.600 0.216 0.000 0.961 257 S CA -0.270 58.035 58.200 0.174 0.000 0.953 257 S CB 0.295 63.555 63.200 0.099 0.000 0.800 257 S HN 0.028 nan 8.310 nan 0.000 0.471 258 T N 2.492 117.175 114.554 0.215 0.000 2.643 258 T HA -0.084 4.266 4.350 -0.000 0.000 0.264 258 T C 1.861 176.564 174.700 0.005 0.000 1.045 258 T CA 1.754 63.918 62.100 0.107 0.000 1.155 258 T CB -0.500 68.422 68.868 0.089 0.000 0.863 258 T HN 0.319 nan 8.240 nan 0.000 0.420 259 V N 0.435 120.337 119.914 -0.020 0.000 2.287 259 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 259 V C 2.007 178.099 176.094 -0.004 0.000 1.053 259 V CA 1.884 64.061 62.300 -0.206 0.000 1.027 259 V CB -0.745 30.617 31.823 -0.768 0.000 0.646 259 V HN 0.525 nan 8.190 nan 0.000 0.447 260 Y N 1.116 121.457 120.300 0.067 0.000 2.128 260 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 260 Y C 2.748 178.714 175.900 0.111 0.000 1.154 260 Y CA 2.185 60.400 58.100 0.193 0.000 1.149 260 Y CB -0.162 38.418 38.460 0.199 0.000 0.976 260 Y HN 0.227 nan 8.280 nan 0.000 0.505 261 S N 0.289 116.150 115.700 0.268 0.000 2.371 261 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 261 S C 2.001 176.625 174.600 0.040 0.000 1.029 261 S CA 1.362 59.668 58.200 0.177 0.000 0.978 261 S CB -0.418 62.889 63.200 0.178 0.000 0.833 261 S HN 0.460 nan 8.310 nan 0.000 0.466 262 I N 1.244 121.810 120.570 -0.005 0.000 2.163 262 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 262 I C 2.129 178.228 176.117 -0.030 0.000 1.085 262 I CA 1.055 62.330 61.300 -0.041 0.000 1.347 262 I CB -0.375 37.555 38.000 -0.116 0.000 1.044 262 I HN 0.157 nan 8.210 nan 0.000 0.408 263 V N 0.729 120.618 119.914 -0.041 0.000 2.379 263 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 263 V C 2.660 178.680 176.094 -0.122 0.000 1.044 263 V CA 1.754 64.027 62.300 -0.046 0.000 1.036 263 V CB -0.900 30.944 31.823 0.035 0.000 0.664 263 V HN 0.482 nan 8.190 nan 0.000 0.453 264 A N 0.218 122.920 122.820 -0.196 0.000 1.908 264 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 264 A C 2.415 179.967 177.584 -0.053 0.000 1.181 264 A CA 2.218 54.157 52.037 -0.165 0.000 0.627 264 A CB -0.766 18.161 19.000 -0.121 0.000 0.818 264 A HN 0.567 nan 8.150 nan 0.000 0.445 265 A N -0.866 121.946 122.820 -0.013 0.000 1.930 265 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 265 A C 2.261 179.856 177.584 0.018 0.000 1.175 265 A CA 1.689 53.739 52.037 0.021 0.000 0.627 265 A CB -0.493 18.534 19.000 0.045 0.000 0.815 265 A HN 0.530 nan 8.150 nan 0.000 0.443 266 M N -0.702 118.899 119.600 0.002 0.000 2.086 266 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 266 M C 2.097 178.394 176.300 -0.004 0.000 1.067 266 M CA 1.704 57.008 55.300 0.006 0.000 1.116 266 M CB -0.340 32.258 32.600 -0.004 0.000 1.348 266 M HN 0.320 nan 8.290 nan 0.000 0.407 267 K N -0.258 120.115 120.400 -0.044 0.000 2.209 267 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 267 K C 2.094 178.694 176.600 -0.001 0.000 1.048 267 K CA 0.888 57.132 56.287 -0.071 0.000 0.940 267 K CB -0.180 32.226 32.500 -0.155 0.000 0.729 267 K HN 0.342 nan 8.250 nan 0.000 0.451 268 Q N 1.338 121.146 119.800 0.014 0.000 2.172 268 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 268 Q C 1.308 177.347 176.000 0.065 0.000 0.964 268 Q CA 1.493 57.322 55.803 0.044 0.000 0.855 268 Q CB 0.274 29.033 28.738 0.035 0.000 0.918 268 Q HN 0.284 nan 8.270 nan 0.000 0.444 269 K N -0.355 120.084 120.400 0.065 0.000 2.262 269 K HA 0.062 4.382 4.320 -0.000 0.000 0.200 269 K C 0.795 177.460 176.600 0.109 0.000 1.049 269 K CA 0.237 56.572 56.287 0.079 0.000 0.979 269 K CB 0.573 33.117 32.500 0.073 0.000 0.773 269 K HN -0.123 nan 8.250 nan 0.000 0.474 270 R N 0.721 121.291 120.500 0.116 0.000 2.605 270 R HA 0.093 4.433 4.340 -0.000 0.000 0.291 270 R C -1.543 174.863 176.300 0.177 0.000 1.226 270 R CA -0.504 55.693 56.100 0.162 0.000 0.981 270 R CB 0.421 30.790 30.300 0.116 0.000 1.215 270 R HN -0.083 nan 8.270 nan 0.000 0.428 271 F N 4.334 124.369 119.950 0.142 0.000 2.549 271 F HA 0.164 4.691 4.527 -0.000 0.000 0.400 271 F C 1.268 177.115 175.800 0.078 0.000 1.011 271 F CA 2.578 60.657 58.000 0.131 0.000 1.148 271 F CB 0.634 39.793 39.000 0.264 0.000 0.993 271 F HN 0.890 nan 8.300 nan 0.000 0.540 272 G N 5.055 113.525 108.800 -0.550 0.000 2.218 272 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 272 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 272 G C 0.259 175.053 174.900 -0.176 0.000 0.994 272 G CA -0.146 44.703 45.100 -0.419 0.000 0.637 272 G HN 0.520 nan 8.290 nan 0.000 0.505 273 M N 1.317 120.852 119.600 -0.109 0.000 2.394 273 M HA 0.286 4.766 4.480 -0.000 0.000 0.394 273 M C 1.151 177.442 176.300 -0.015 0.000 1.611 273 M CA 1.165 56.438 55.300 -0.045 0.000 0.941 273 M CB -0.586 31.998 32.600 -0.027 0.000 2.094 273 M HN 1.042 nan 8.290 nan 0.000 0.485 274 V N 3.949 123.881 119.914 0.029 0.000 3.457 274 V HA -0.239 3.881 4.120 -0.000 0.000 0.472 274 V C 0.898 177.104 176.094 0.187 0.000 0.682 274 V CA 0.348 62.715 62.300 0.112 0.000 1.992 274 V CB -1.466 30.471 31.823 0.190 0.000 2.437 274 V HN 0.974 nan 8.190 nan 0.000 0.499 275 Q N 2.224 122.113 119.800 0.148 0.000 2.339 275 Q HA 0.177 4.517 4.340 -0.000 0.000 0.205 275 Q C 0.919 177.088 176.000 0.282 0.000 0.925 275 Q CA 0.544 56.456 55.803 0.182 0.000 0.898 275 Q CB 0.559 29.369 28.738 0.120 0.000 1.013 275 Q HN 0.722 nan 8.270 nan 0.000 0.504 276 R N 0.251 120.809 120.500 0.097 0.000 2.807 276 R HA 0.147 4.487 4.340 -0.000 0.000 0.276 276 R C 0.606 176.518 176.300 -0.646 0.000 0.979 276 R CA -0.485 55.558 56.100 -0.095 0.000 0.928 276 R CB 1.145 31.440 30.300 -0.007 0.000 1.191 276 R HN 0.044 nan 8.270 nan 0.000 0.471 277 L N 2.336 123.108 121.223 -0.752 0.000 2.013 277 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 277 L C 1.479 178.133 176.870 -0.360 0.000 1.073 277 L CA 2.146 56.511 54.840 -0.792 0.000 0.753 277 L CB -0.364 41.497 42.059 -0.331 0.000 0.890 277 L HN 0.645 nan 8.230 nan 0.000 0.432 278 E N -0.440 119.650 120.200 -0.184 0.000 2.130 278 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 278 E C 2.226 178.789 176.600 -0.061 0.000 0.998 278 E CA 1.829 58.185 56.400 -0.074 0.000 0.806 278 E CB -0.270 29.421 29.700 -0.016 0.000 0.738 278 E HN 0.678 nan 8.360 nan 0.000 0.459 279 Q N -1.077 118.687 119.800 -0.060 0.000 2.083 279 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 279 Q C 1.871 177.886 176.000 0.025 0.000 0.969 279 Q CA 1.119 56.935 55.803 0.022 0.000 0.838 279 Q CB -0.255 28.532 28.738 0.081 0.000 0.900 279 Q HN 0.340 nan 8.270 nan 0.000 0.436 280 Y N 1.379 121.550 120.300 -0.215 0.000 2.151 280 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 280 Y C 2.210 178.103 175.900 -0.011 0.000 1.166 280 Y CA 1.290 59.304 58.100 -0.143 0.000 1.163 280 Y CB -0.593 37.672 38.460 -0.325 0.000 0.974 280 Y HN 0.097 nan 8.280 nan 0.000 0.511 281 A N -0.755 122.042 122.820 -0.037 0.000 1.908 281 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 281 A C 2.453 180.017 177.584 -0.034 0.000 1.181 281 A CA 2.015 54.031 52.037 -0.035 0.000 0.627 281 A CB -1.382 17.599 19.000 -0.031 0.000 0.818 281 A HN 0.320 nan 8.150 nan 0.000 0.445 282 V N 0.494 120.363 119.914 -0.075 0.000 2.282 282 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 282 V C 2.435 178.491 176.094 -0.062 0.000 1.057 282 V CA 2.315 64.533 62.300 -0.136 0.000 1.032 282 V CB -0.738 30.917 31.823 -0.279 0.000 0.645 282 V HN 0.614 nan 8.190 nan 0.000 0.447 283 I N -1.665 118.875 120.570 -0.050 0.000 2.226 283 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 283 I C 2.407 178.459 176.117 -0.109 0.000 1.100 283 I CA 1.902 63.166 61.300 -0.061 0.000 1.374 283 I CB -0.556 37.364 38.000 -0.134 0.000 1.057 283 I HN 0.254 nan 8.210 nan 0.000 0.413 284 Y N 0.593 120.806 120.300 -0.145 0.000 2.224 284 Y HA -0.183 4.366 4.550 -0.000 0.000 0.289 284 Y C 2.623 178.509 175.900 -0.025 0.000 1.146 284 Y CA 1.507 59.563 58.100 -0.074 0.000 1.182 284 Y CB -0.384 38.007 38.460 -0.114 0.000 0.983 284 Y HN 0.090 nan 8.280 nan 0.000 0.524 285 M N -1.451 118.221 119.600 0.120 0.000 2.394 285 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 285 M C 1.786 178.112 176.300 0.044 0.000 1.073 285 M CA 1.455 56.794 55.300 0.065 0.000 1.111 285 M CB -0.293 32.315 32.600 0.013 0.000 1.401 285 M HN 0.135 nan 8.290 nan 0.000 0.448 286 T N 0.286 114.868 114.554 0.047 0.000 2.812 286 T HA -0.065 4.285 4.350 -0.000 0.000 0.264 286 T C 1.916 176.610 174.700 -0.010 0.000 1.042 286 T CA 1.088 63.221 62.100 0.056 0.000 1.140 286 T CB -0.214 68.731 68.868 0.129 0.000 0.870 286 T HN 0.118 nan 8.240 nan 0.000 0.445 287 V N 1.943 121.828 119.914 -0.049 0.000 2.233 287 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 287 V C 2.539 178.557 176.094 -0.128 0.000 1.050 287 V CA 1.656 63.865 62.300 -0.152 0.000 1.010 287 V CB -0.831 30.832 31.823 -0.266 0.000 0.637 287 V HN 0.415 nan 8.190 nan 0.000 0.444 288 L N 0.465 121.686 121.223 -0.004 0.000 2.042 288 L HA -0.136 4.203 4.340 -0.000 0.000 0.210 288 L C 2.680 179.558 176.870 0.014 0.000 1.076 288 L CA 1.881 56.752 54.840 0.053 0.000 0.749 288 L CB -1.297 40.840 42.059 0.131 0.000 0.893 288 L HN 0.494 nan 8.230 nan 0.000 0.432 289 G N -0.328 108.477 108.800 0.009 0.000 2.440 289 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 289 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 289 G C 1.677 176.567 174.900 -0.016 0.000 1.154 289 G CA 0.298 45.399 45.100 0.001 0.000 0.767 289 G HN 0.171 nan 8.290 nan 0.000 0.552 290 R N -0.027 120.451 120.500 -0.035 0.000 2.235 290 R HA 0.176 4.516 4.340 -0.000 0.000 0.213 290 R C 1.955 178.226 176.300 -0.048 0.000 1.059 290 R CA 0.198 56.270 56.100 -0.047 0.000 0.997 290 R CB -0.476 29.784 30.300 -0.067 0.000 0.884 290 R HN 0.401 nan 8.270 nan 0.000 0.462 291 L N -0.065 121.129 121.223 -0.048 0.000 2.629 291 L HA 0.214 4.554 4.340 -0.000 0.000 0.230 291 L C 0.787 177.653 176.870 -0.007 0.000 1.151 291 L CA 0.197 55.017 54.840 -0.034 0.000 0.924 291 L CB -0.024 42.011 42.059 -0.040 0.000 1.137 291 L HN 0.264 nan 8.230 nan 0.000 0.457 292 G N 0.599 109.395 108.800 -0.007 0.000 2.198 292 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 292 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 292 G C 0.194 175.101 174.900 0.011 0.000 1.025 292 G CA 0.170 45.271 45.100 0.001 0.000 0.769 292 G HN 0.159 nan 8.290 nan 0.000 0.507 293 V N 0.318 120.244 119.914 0.020 0.000 2.649 293 V HA 0.388 4.508 4.120 -0.000 0.000 0.292 293 V C 0.692 176.798 176.094 0.022 0.000 1.055 293 V CA -0.301 62.017 62.300 0.031 0.000 1.023 293 V CB 1.700 33.557 31.823 0.056 0.000 0.992 293 V HN 0.400 nan 8.190 nan 0.000 0.480 294 D N 2.976 123.387 120.400 0.018 0.000 2.348 294 D HA 0.175 4.815 4.640 -0.000 0.000 0.253 294 D C 0.644 176.952 176.300 0.012 0.000 1.161 294 D CA -0.146 53.861 54.000 0.011 0.000 0.876 294 D CB 0.905 41.709 40.800 0.007 0.000 1.160 294 D HN 0.237 nan 8.370 nan 0.000 0.459 295 I N 2.294 122.869 120.570 0.007 0.000 2.867 295 I HA -0.110 4.060 4.170 -0.000 0.000 0.265 295 I C 2.170 178.287 176.117 0.001 0.000 1.162 295 I CA 0.413 61.717 61.300 0.007 0.000 1.471 295 I CB -1.130 36.871 38.000 0.002 0.000 1.123 295 I HN 0.372 nan 8.210 nan 0.000 0.440 296 S N 1.663 117.361 115.700 -0.003 0.000 2.406 296 S HA -0.282 4.188 4.470 -0.000 0.000 0.242 296 S C 2.216 176.813 174.600 -0.006 0.000 1.079 296 S CA 1.931 60.127 58.200 -0.007 0.000 1.133 296 S CB -1.110 62.086 63.200 -0.007 0.000 1.005 296 S HN 0.601 nan 8.310 nan 0.000 0.443 297 G N 1.676 110.473 108.800 -0.004 0.000 2.547 297 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.221 297 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.221 297 G C 1.330 176.229 174.900 -0.003 0.000 1.140 297 G CA 1.455 46.553 45.100 -0.005 0.000 0.760 297 G HN 0.632 nan 8.290 nan 0.000 0.583 298 L N -1.301 119.926 121.223 0.006 0.000 2.537 298 L HA 0.430 4.770 4.340 -0.000 0.000 0.224 298 L C 2.446 179.328 176.870 0.020 0.000 1.065 298 L CA 0.675 55.528 54.840 0.021 0.000 0.860 298 L CB -0.322 41.759 42.059 0.037 0.000 1.086 298 L HN 0.004 nan 8.230 nan 0.000 0.482 299 V N 1.731 121.647 119.914 0.003 0.000 2.453 299 V HA -0.200 3.920 4.120 -0.000 0.000 0.252 299 V C 1.752 177.842 176.094 -0.007 0.000 1.068 299 V CA 1.915 64.210 62.300 -0.008 0.000 1.070 299 V CB -0.885 30.926 31.823 -0.021 0.000 0.664 299 V HN 0.742 nan 8.190 nan 0.000 0.461 300 S N 2.200 117.894 115.700 -0.009 0.000 3.944 300 S HA 0.191 4.661 4.470 -0.000 0.000 0.215 300 S C 0.695 175.287 174.600 -0.013 0.000 1.220 300 S CA 0.342 58.533 58.200 -0.015 0.000 0.950 300 S CB -2.028 61.159 63.200 -0.022 0.000 1.615 300 S HN 1.321 nan 8.310 nan 0.000 0.466 301 T N 0.000 114.556 114.554 0.004 0.000 3.816 301 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 301 T CA 0.000 62.116 62.100 0.027 0.000 1.349 301 T CB 0.000 68.878 68.868 0.017 0.000 0.612 301 T HN 0.000 nan 8.240 nan 0.000 0.658