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 2wwb_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSRPQVTVHS LTGEATANAL PLPAVFSAPI RPDIVHTVFT SVNKNKRQAY DATA SEQUENCE AVSEKAGHQT SAESWGTGRA VARIPRVGGG GTGRSGQGAF GNMCRGGRMF DATA SEQUENCE APTKTWRKWN VKVNHNEKRY ATASAIAATA VASLVLARGH RVEKIPEIPL DATA SEQUENCE VVSTDLESIQ KTKEAVAALK AVGAHSDLLK VLKSKKLRAG KGKYRNRRWT DATA SEQUENCE QRRGPLVVYA EDNGIVKALR NVPGVETANV ASLNLLQLAP GAHLGRFVIW DATA SEQUENCE TEAAFTKLDQ VWGSETVAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 S N 0.407 116.087 115.700 -0.034 0.000 2.998 2 S HA 0.953 5.423 4.470 0.000 0.000 0.321 2 S C -0.926 173.647 174.600 -0.045 0.000 1.171 2 S CA -0.030 58.143 58.200 -0.044 0.000 0.882 2 S CB 1.865 65.042 63.200 -0.038 0.000 1.301 2 S HN 0.607 nan 8.310 nan 0.000 0.629 3 R N -1.440 119.029 120.500 -0.052 0.000 4.194 3 R HA 0.043 4.383 4.340 0.000 0.000 0.240 3 R C -2.644 173.611 176.300 -0.074 0.000 0.839 3 R CA -0.569 55.498 56.100 -0.054 0.000 0.687 3 R CB -1.434 28.834 30.300 -0.054 0.000 1.833 3 R HN 0.420 nan 8.270 nan 0.000 0.409 4 P HA -0.026 nan 4.420 nan 0.000 0.240 4 P C -0.497 176.696 177.300 -0.178 0.000 1.186 4 P CA 0.847 63.867 63.100 -0.134 0.000 0.755 4 P CB -0.045 31.555 31.700 -0.167 0.000 0.870 5 Q N -0.490 119.213 119.800 -0.161 0.000 2.349 5 Q HA 0.172 4.512 4.340 0.000 0.000 0.287 5 Q C -0.189 175.738 176.000 -0.121 0.000 1.044 5 Q CA 0.347 56.052 55.803 -0.162 0.000 0.918 5 Q CB 0.586 29.252 28.738 -0.121 0.000 1.242 5 Q HN -0.042 nan 8.270 nan 0.000 0.405 6 V N 1.182 121.023 119.914 -0.122 0.000 3.001 6 V HA 0.376 4.496 4.120 0.000 0.000 0.314 6 V C -0.186 175.870 176.094 -0.063 0.000 1.099 6 V CA -0.936 61.320 62.300 -0.074 0.000 0.989 6 V CB 2.418 34.190 31.823 -0.084 0.000 1.040 6 V HN 0.953 nan 8.190 nan 0.000 0.434 7 T N 0.369 114.905 114.554 -0.029 0.000 2.817 7 T HA 0.558 4.908 4.350 0.000 0.000 0.293 7 T C -0.241 174.326 174.700 -0.222 0.000 0.964 7 T CA -0.402 61.631 62.100 -0.111 0.000 1.085 7 T CB 1.483 70.299 68.868 -0.087 0.000 0.921 7 T HN 0.500 nan 8.240 nan 0.000 0.502 8 V N 3.837 123.581 119.914 -0.285 0.000 2.775 8 V HA 0.278 4.398 4.120 0.000 0.000 0.299 8 V C -0.480 175.283 176.094 -0.552 0.000 1.062 8 V CA -0.345 61.806 62.300 -0.248 0.000 1.063 8 V CB 0.414 32.156 31.823 -0.135 0.000 0.994 8 V HN 0.959 nan 8.190 nan 0.000 0.483 9 H N 4.442 123.509 119.070 -0.005 0.000 2.823 9 H HA 0.375 4.931 4.556 0.000 0.000 0.332 9 H C -0.053 175.270 175.328 -0.010 0.000 0.980 9 H CA -0.372 55.675 56.048 -0.002 0.000 1.286 9 H CB 1.776 31.544 29.762 0.011 0.000 1.541 9 H HN 0.822 nan 8.280 nan 0.000 0.521 10 S N 1.920 117.648 115.700 0.047 0.000 2.686 10 S HA 0.178 4.649 4.470 0.000 0.000 0.270 10 S C 1.199 175.818 174.600 0.032 0.000 1.194 10 S CA -0.806 57.404 58.200 0.017 0.000 0.990 10 S CB 0.880 64.076 63.200 -0.007 0.000 1.029 10 S HN 0.537 nan 8.310 nan 0.000 0.560 11 L N -1.899 119.327 121.223 0.006 0.000 2.607 11 L HA 0.331 4.671 4.340 0.000 0.000 0.228 11 L C 1.622 178.495 176.870 0.005 0.000 1.123 11 L CA 0.503 55.347 54.840 0.005 0.000 0.890 11 L CB -1.174 40.880 42.059 -0.009 0.000 1.103 11 L HN 0.885 nan 8.230 nan 0.000 0.468 12 T N -3.661 110.896 114.554 0.004 0.000 3.081 12 T HA 0.508 4.858 4.350 0.000 0.000 0.250 12 T C 1.031 175.735 174.700 0.007 0.000 1.100 12 T CA 0.349 62.450 62.100 0.002 0.000 1.038 12 T CB -0.051 68.816 68.868 -0.003 0.000 0.962 12 T HN 0.643 nan 8.240 nan 0.000 0.516 13 G N 1.210 110.020 108.800 0.016 0.000 2.823 13 G HA2 0.329 4.289 3.960 0.000 0.000 0.235 13 G HA3 0.329 4.289 3.960 0.000 0.000 0.235 13 G C -0.741 174.188 174.900 0.049 0.000 3.696 13 G CA -0.675 44.445 45.100 0.033 0.000 0.652 13 G HN 0.257 nan 8.290 nan 0.000 0.431 14 E N -1.738 118.497 120.200 0.058 0.000 2.937 14 E HA 0.031 4.381 4.350 0.000 0.000 0.152 14 E C 0.647 177.268 176.600 0.035 0.000 1.769 14 E CA 1.286 57.713 56.400 0.045 0.000 0.688 14 E CB -1.421 28.292 29.700 0.022 0.000 1.091 14 E HN 1.812 nan 8.360 nan 0.000 0.362 15 A N 1.489 124.336 122.820 0.046 0.000 2.269 15 A HA 0.819 5.139 4.320 0.000 0.000 0.319 15 A C 1.286 178.844 177.584 -0.044 0.000 1.110 15 A CA 0.183 52.209 52.037 -0.019 0.000 0.847 15 A CB 0.992 19.931 19.000 -0.101 0.000 1.161 15 A HN 0.622 nan 8.150 nan 0.000 0.497 16 T N -2.781 111.729 114.554 -0.073 0.000 3.115 16 T HA 0.554 4.904 4.350 0.000 0.000 0.256 16 T C 0.964 175.620 174.700 -0.073 0.000 0.970 16 T CA 0.944 63.010 62.100 -0.057 0.000 1.010 16 T CB -0.416 68.428 68.868 -0.039 0.000 1.151 16 T HN 1.254 nan 8.240 nan 0.000 0.479 17 A N 1.653 124.416 122.820 -0.094 0.000 3.944 17 A HA 0.804 5.124 4.320 0.000 0.000 0.151 17 A C -0.624 176.895 177.584 -0.107 0.000 1.301 17 A CA -0.790 51.199 52.037 -0.081 0.000 1.020 17 A CB 0.321 19.284 19.000 -0.061 0.000 1.627 17 A HN 0.355 nan 8.150 nan 0.000 0.661 18 N N -1.815 116.830 118.700 -0.091 0.000 2.357 18 N HA 0.592 5.332 4.740 0.000 0.000 0.284 18 N C -0.544 174.915 175.510 -0.085 0.000 1.236 18 N CA -0.023 52.969 53.050 -0.096 0.000 0.774 18 N CB 2.243 40.685 38.487 -0.075 0.000 1.534 18 N HN 0.801 nan 8.380 nan 0.000 0.478 19 A N 0.831 123.597 122.820 -0.090 0.000 2.298 19 A HA 0.723 5.043 4.320 0.000 0.000 0.302 19 A C -0.025 177.503 177.584 -0.093 0.000 1.177 19 A CA -0.446 51.545 52.037 -0.076 0.000 0.912 19 A CB 0.396 19.352 19.000 -0.072 0.000 1.331 19 A HN 0.552 nan 8.150 nan 0.000 0.504 20 L N 0.215 121.379 121.223 -0.098 0.000 2.416 20 L HA 0.355 4.695 4.340 0.000 0.000 0.262 20 L C -2.050 174.575 176.870 -0.408 0.000 1.093 20 L CA -1.945 52.794 54.840 -0.169 0.000 0.801 20 L CB 0.629 42.703 42.059 0.025 0.000 1.191 20 L HN 0.407 nan 8.230 nan 0.000 0.459 21 P HA -0.063 nan 4.420 nan 0.000 0.267 21 P C -0.772 175.985 177.300 -0.906 0.000 1.195 21 P CA -0.176 62.413 63.100 -0.851 0.000 0.773 21 P CB 0.373 31.470 31.700 -1.005 0.000 0.837 22 L N 5.158 126.050 121.223 -0.553 0.000 2.305 22 L HA 0.435 4.775 4.340 0.000 0.000 0.281 22 L C -2.280 174.327 176.870 -0.438 0.000 1.085 22 L CA -2.122 52.415 54.840 -0.505 0.000 0.813 22 L CB 0.231 42.076 42.059 -0.357 0.000 1.157 22 L HN 0.267 nan 8.230 nan 0.000 0.436 23 P HA 0.115 nan 4.420 nan 0.000 0.269 23 P C -0.260 177.058 177.300 0.030 0.000 1.215 23 P CA -0.014 63.072 63.100 -0.024 0.000 0.780 23 P CB 0.710 32.380 31.700 -0.050 0.000 0.898 24 A N 2.090 124.984 122.820 0.124 0.000 2.066 24 A HA -0.095 4.225 4.320 0.000 0.000 0.218 24 A C 1.882 179.550 177.584 0.139 0.000 1.157 24 A CA 1.279 53.381 52.037 0.109 0.000 0.670 24 A CB -1.352 17.710 19.000 0.104 0.000 0.804 24 A HN 0.391 nan 8.150 nan 0.000 0.453 25 V N -1.358 118.661 119.914 0.174 0.000 2.594 25 V HA -0.185 3.936 4.120 0.000 0.000 0.253 25 V C 1.822 178.082 176.094 0.276 0.000 1.069 25 V CA 1.302 63.722 62.300 0.201 0.000 1.082 25 V CB -1.039 30.903 31.823 0.198 0.000 0.680 25 V HN 0.540 nan 8.190 nan 0.000 0.469 26 F N 0.628 120.586 119.950 0.013 0.000 2.805 26 F HA 0.138 4.665 4.527 0.000 0.000 0.301 26 F C 1.167 176.983 175.800 0.027 0.000 1.196 26 F CA -0.061 57.944 58.000 0.008 0.000 1.439 26 F CB -0.615 38.369 39.000 -0.026 0.000 1.117 26 F HN 0.055 nan 8.300 nan 0.000 0.581 27 S N -0.307 115.502 115.700 0.182 0.000 2.568 27 S HA 0.901 5.371 4.470 0.000 0.000 0.302 27 S C -0.455 174.199 174.600 0.090 0.000 1.082 27 S CA -0.331 57.938 58.200 0.115 0.000 1.009 27 S CB 1.977 65.235 63.200 0.096 0.000 1.069 27 S HN 0.227 nan 8.310 nan 0.000 0.500 28 A N 2.450 125.310 122.820 0.067 0.000 2.539 28 A HA 0.446 4.766 4.320 0.000 0.000 0.302 28 A C -3.313 174.296 177.584 0.042 0.000 0.844 28 A CA -1.230 50.840 52.037 0.056 0.000 0.630 28 A CB -0.748 18.288 19.000 0.061 0.000 1.214 28 A HN 0.547 nan 8.150 nan 0.000 0.363 29 P HA 0.448 nan 4.420 nan 0.000 0.276 29 P C -0.320 176.994 177.300 0.024 0.000 1.230 29 P CA -0.102 63.014 63.100 0.026 0.000 0.776 29 P CB 0.736 32.447 31.700 0.019 0.000 0.888 30 I N 3.154 123.738 120.570 0.023 0.000 2.363 30 I HA 0.167 4.337 4.170 0.000 0.000 0.292 30 I C 0.359 176.489 176.117 0.022 0.000 1.075 30 I CA -0.558 60.756 61.300 0.022 0.000 1.333 30 I CB 0.038 38.051 38.000 0.023 0.000 1.415 30 I HN 0.308 nan 8.210 nan 0.000 0.502 31 R N 9.354 129.868 120.500 0.023 0.000 2.337 31 R HA 0.477 4.818 4.340 0.000 0.000 0.319 31 R C -2.166 174.154 176.300 0.032 0.000 0.954 31 R CA -1.461 54.653 56.100 0.022 0.000 0.840 31 R CB 1.283 31.592 30.300 0.016 0.000 1.164 31 R HN 0.386 nan 8.270 nan 0.000 0.472 32 P HA -0.021 nan 4.420 nan 0.000 0.234 32 P C -0.128 177.218 177.300 0.078 0.000 1.175 32 P CA 0.568 63.701 63.100 0.054 0.000 0.801 32 P CB 0.375 32.104 31.700 0.049 0.000 0.891 33 D N 0.765 121.197 120.400 0.053 0.000 2.123 33 D HA -0.103 4.537 4.640 0.000 0.000 0.200 33 D C 2.055 178.399 176.300 0.074 0.000 0.976 33 D CA 0.791 54.823 54.000 0.053 0.000 0.831 33 D CB -0.718 40.094 40.800 0.021 0.000 0.974 33 D HN 0.193 nan 8.370 nan 0.000 0.469 34 I N 0.884 121.488 120.570 0.056 0.000 2.252 34 I HA -0.202 3.968 4.170 0.000 0.000 0.245 34 I C 2.778 178.943 176.117 0.080 0.000 1.102 34 I CA 0.489 61.823 61.300 0.058 0.000 1.385 34 I CB -0.122 37.901 38.000 0.038 0.000 1.064 34 I HN -0.088 nan 8.210 nan 0.000 0.414 35 V N 0.496 120.459 119.914 0.080 0.000 2.407 35 V HA -0.313 3.807 4.120 0.000 0.000 0.248 35 V C 2.558 178.712 176.094 0.099 0.000 1.055 35 V CA 1.964 64.309 62.300 0.074 0.000 1.049 35 V CB -0.726 31.123 31.823 0.043 0.000 0.662 35 V HN 0.488 nan 8.190 nan 0.000 0.455 36 H N -0.370 118.728 119.070 0.046 0.000 2.395 36 H HA -0.086 4.471 4.556 0.000 0.000 0.299 36 H C 2.344 177.731 175.328 0.098 0.000 1.070 36 H CA 1.993 58.081 56.048 0.066 0.000 1.356 36 H CB -0.055 29.729 29.762 0.037 0.000 1.401 36 H HN 0.406 nan 8.280 nan 0.000 0.524 37 T N 0.405 115.089 114.554 0.216 0.000 2.746 37 T HA -0.084 4.266 4.350 0.000 0.000 0.267 37 T C 2.326 177.075 174.700 0.083 0.000 1.039 37 T CA 1.291 63.474 62.100 0.137 0.000 1.142 37 T CB -0.334 68.587 68.868 0.089 0.000 0.866 37 T HN 0.095 nan 8.240 nan 0.000 0.444 38 V N 0.917 120.877 119.914 0.077 0.000 2.358 38 V HA -0.085 4.035 4.120 0.000 0.000 0.246 38 V C 1.963 178.063 176.094 0.011 0.000 1.047 38 V CA 1.424 63.747 62.300 0.039 0.000 1.035 38 V CB -0.708 31.145 31.823 0.050 0.000 0.658 38 V HN 0.429 nan 8.190 nan 0.000 0.452 39 F N 0.973 120.872 119.950 -0.086 0.000 2.134 39 F HA -0.209 4.318 4.527 0.000 0.000 0.299 39 F C 2.624 178.340 175.800 -0.140 0.000 1.097 39 F CA 2.188 60.106 58.000 -0.136 0.000 1.264 39 F CB -0.390 38.475 39.000 -0.224 0.000 1.001 39 F HN 0.114 nan 8.300 nan 0.000 0.479 40 T N -1.298 113.229 114.554 -0.045 0.000 2.904 40 T HA -0.120 4.230 4.350 0.000 0.000 0.267 40 T C 2.222 176.786 174.700 -0.226 0.000 1.059 40 T CA 1.664 63.687 62.100 -0.129 0.000 1.137 40 T CB -0.391 68.480 68.868 0.005 0.000 0.879 40 T HN 0.313 nan 8.240 nan 0.000 0.467 41 S N 0.993 116.598 115.700 -0.159 0.000 2.368 41 S HA -0.103 4.367 4.470 0.000 0.000 0.225 41 S C 2.216 176.702 174.600 -0.189 0.000 1.030 41 S CA 1.509 59.616 58.200 -0.155 0.000 0.999 41 S CB -0.503 62.648 63.200 -0.081 0.000 0.844 41 S HN 0.645 nan 8.310 nan 0.000 0.459 42 V N 2.745 122.525 119.914 -0.222 0.000 2.453 42 V HA -0.152 3.968 4.120 0.000 0.000 0.247 42 V C 1.796 177.720 176.094 -0.284 0.000 1.048 42 V CA 1.904 64.065 62.300 -0.231 0.000 1.049 42 V CB -1.411 30.278 31.823 -0.224 0.000 0.672 42 V HN 0.723 nan 8.190 nan 0.000 0.457 43 N N 0.293 118.748 118.700 -0.408 0.000 2.331 43 N HA -0.174 4.566 4.740 0.000 0.000 0.180 43 N C 1.914 177.264 175.510 -0.266 0.000 1.019 43 N CA 0.947 53.770 53.050 -0.378 0.000 0.881 43 N CB -0.367 37.816 38.487 -0.507 0.000 0.972 43 N HN 0.473 nan 8.380 nan 0.000 0.435 44 K N 0.458 120.682 120.400 -0.293 0.000 2.097 44 K HA -0.040 4.280 4.320 0.000 0.000 0.206 44 K C 1.322 177.822 176.600 -0.167 0.000 1.049 44 K CA 1.159 57.263 56.287 -0.305 0.000 0.933 44 K CB -0.075 32.143 32.500 -0.469 0.000 0.717 44 K HN 0.263 nan 8.250 nan 0.000 0.442 45 N N 0.982 119.602 118.700 -0.133 0.000 2.166 45 N HA -0.135 4.605 4.740 0.000 0.000 0.186 45 N C 1.526 177.011 175.510 -0.042 0.000 1.019 45 N CA 0.959 53.969 53.050 -0.067 0.000 0.856 45 N CB 0.005 38.453 38.487 -0.066 0.000 0.993 45 N HN 0.105 nan 8.380 nan 0.000 0.426 46 K N 0.754 121.118 120.400 -0.061 0.000 2.062 46 K HA 0.040 4.361 4.320 0.000 0.000 0.205 46 K C 0.438 177.032 176.600 -0.011 0.000 1.051 46 K CA 0.328 56.595 56.287 -0.034 0.000 0.941 46 K CB 0.132 32.605 32.500 -0.047 0.000 0.719 46 K HN 0.151 nan 8.250 nan 0.000 0.440 47 R N 1.895 122.378 120.500 -0.028 0.000 2.640 47 R HA -0.075 4.265 4.340 0.000 0.000 0.270 47 R C 0.298 176.628 176.300 0.050 0.000 1.024 47 R CA 0.867 56.966 56.100 -0.002 0.000 1.085 47 R CB 0.634 30.910 30.300 -0.040 0.000 0.963 47 R HN 0.355 nan 8.270 nan 0.000 0.426 48 Q N -0.071 119.767 119.800 0.063 0.000 3.041 48 Q HA 0.677 5.017 4.340 0.000 0.000 0.331 48 Q C -1.917 174.121 176.000 0.062 0.000 0.822 48 Q CA -0.834 55.020 55.803 0.085 0.000 0.881 48 Q CB 0.731 29.527 28.738 0.097 0.000 1.442 48 Q HN 0.617 nan 8.270 nan 0.000 0.483 49 A N -0.902 121.957 122.820 0.066 0.000 2.524 49 A HA 0.924 5.244 4.320 0.000 0.000 0.303 49 A C -1.912 175.721 177.584 0.081 0.000 1.195 49 A CA -0.209 51.827 52.037 -0.001 0.000 0.651 49 A CB 0.799 19.777 19.000 -0.038 0.000 1.323 49 A HN 1.319 nan 8.150 nan 0.000 0.479 50 Y N -3.817 116.484 120.300 0.003 0.000 2.677 50 Y HA 0.949 5.499 4.550 0.000 0.000 0.334 50 Y C 0.038 175.931 175.900 -0.012 0.000 1.154 50 Y CA -0.602 57.494 58.100 -0.007 0.000 1.070 50 Y CB 0.813 39.256 38.460 -0.029 0.000 1.294 50 Y HN 1.610 nan 8.280 nan 0.000 0.475 51 A N 0.282 123.242 122.820 0.232 0.000 5.139 51 A HA 0.645 4.965 4.320 0.000 0.000 0.164 51 A C -0.995 176.673 177.584 0.141 0.000 0.803 51 A CA 0.118 52.218 52.037 0.106 0.000 1.038 51 A CB 0.054 19.082 19.000 0.048 0.000 2.123 51 A HN 1.009 nan 8.150 nan 0.000 0.998 52 V N -0.095 119.866 119.914 0.078 0.000 3.894 52 V HA 0.695 4.815 4.120 0.000 0.000 0.268 52 V C 0.679 176.807 176.094 0.056 0.000 0.956 52 V CA 1.166 63.502 62.300 0.060 0.000 0.843 52 V CB 1.423 33.270 31.823 0.039 0.000 1.198 52 V HN 2.080 nan 8.190 nan 0.000 0.393 53 S N -1.533 114.189 115.700 0.037 0.000 2.682 53 S HA 0.429 4.899 4.470 0.000 0.000 0.280 53 S C -0.217 174.394 174.600 0.019 0.000 1.207 53 S CA 0.322 58.541 58.200 0.032 0.000 0.987 53 S CB 1.634 64.847 63.200 0.022 0.000 1.263 53 S HN 1.130 nan 8.310 nan 0.000 0.494 54 E N -0.010 120.197 120.200 0.011 0.000 1.903 54 E HA -0.067 4.283 4.350 0.000 0.000 0.264 54 E C -1.386 175.213 176.600 -0.002 0.000 1.059 54 E CA 0.255 56.651 56.400 -0.006 0.000 1.881 54 E CB -1.066 28.619 29.700 -0.025 0.000 3.462 54 E HN 0.652 nan 8.360 nan 0.000 1.017 55 K N 1.341 121.749 120.400 0.015 0.000 2.416 55 K HA -0.107 4.213 4.320 0.000 0.000 0.244 55 K C -0.140 176.490 176.600 0.050 0.000 1.079 55 K CA 0.993 57.306 56.287 0.043 0.000 1.127 55 K CB -0.071 32.470 32.500 0.068 0.000 0.697 55 K HN 0.416 nan 8.250 nan 0.000 0.421 56 A N 2.774 125.639 122.820 0.075 0.000 3.029 56 A HA 0.445 4.765 4.320 0.000 0.000 0.251 56 A C 1.035 178.680 177.584 0.101 0.000 1.749 56 A CA 0.982 53.061 52.037 0.070 0.000 1.386 56 A CB -0.867 18.169 19.000 0.060 0.000 1.043 56 A HN 0.868 nan 8.150 nan 0.000 0.638 57 G N -0.709 108.161 108.800 0.117 0.000 2.528 57 G HA2 0.340 4.300 3.960 0.000 0.000 0.078 57 G HA3 0.340 4.300 3.960 0.000 0.000 0.078 57 G C -0.227 174.653 174.900 -0.033 0.000 1.008 57 G CA 0.385 45.600 45.100 0.191 0.000 1.309 57 G HN 1.106 nan 8.290 nan 0.000 0.564 58 H N -0.733 118.127 119.070 -0.350 0.000 6.029 58 H HA 0.119 4.675 4.556 -0.000 0.000 0.807 58 H C 1.135 176.289 175.328 -0.290 0.000 1.833 58 H CA 0.845 56.627 56.048 -0.443 0.000 1.379 58 H CB -0.757 28.939 29.762 -0.110 0.000 4.511 58 H HN 0.349 nan 8.280 nan 0.000 0.663 59 Q N 0.618 120.123 119.800 -0.492 0.000 2.084 59 Q HA 0.100 4.440 4.340 0.000 0.000 0.202 59 Q C -0.198 175.538 176.000 -0.439 0.000 0.978 59 Q CA 2.247 57.829 55.803 -0.370 0.000 0.844 59 Q CB 0.502 29.109 28.738 -0.219 0.000 0.898 59 Q HN 0.526 nan 8.270 nan 0.000 0.426 60 T N -0.396 113.877 114.554 -0.469 0.000 3.792 60 T HA 0.032 4.382 4.350 0.000 0.000 0.171 60 T C -1.221 173.272 174.700 -0.345 0.000 0.512 60 T CA 0.226 62.061 62.100 -0.441 0.000 0.891 60 T CB -1.203 67.263 68.868 -0.670 0.000 1.392 60 T HN 0.337 nan 8.240 nan 0.000 0.515 61 S N 1.057 116.735 115.700 -0.037 0.000 2.617 61 S HA 1.010 5.480 4.470 0.000 0.000 0.283 61 S C 0.407 175.239 174.600 0.385 0.000 1.189 61 S CA -0.024 58.286 58.200 0.184 0.000 1.036 61 S CB 2.449 65.752 63.200 0.173 0.000 1.014 61 S HN 1.502 nan 8.310 nan 0.000 0.522 62 A N 1.191 124.287 122.820 0.459 0.000 4.056 62 A HA 0.779 5.099 4.320 0.000 0.000 0.277 62 A C -0.430 177.403 177.584 0.415 0.000 1.037 62 A CA 0.020 52.327 52.037 0.449 0.000 0.572 62 A CB -0.241 18.971 19.000 0.353 0.000 1.685 62 A HN 1.230 nan 8.150 nan 0.000 0.799 63 E N -2.233 118.132 120.200 0.275 0.000 2.370 63 E HA 0.320 4.670 4.350 0.000 0.000 0.291 63 E C -0.143 176.511 176.600 0.091 0.000 1.090 63 E CA 0.464 56.970 56.400 0.177 0.000 2.218 63 E CB -0.211 29.596 29.700 0.178 0.000 2.175 63 E HN 1.571 nan 8.360 nan 0.000 1.177 64 S N 0.613 116.370 115.700 0.095 0.000 2.385 64 S HA 0.329 4.799 4.470 0.000 0.000 0.191 64 S C -1.500 173.167 174.600 0.111 0.000 1.196 64 S CA -0.354 57.859 58.200 0.021 0.000 1.178 64 S CB -0.114 63.073 63.200 -0.022 0.000 1.258 64 S HN 0.582 nan 8.310 nan 0.000 0.430 65 W N 3.394 124.715 121.300 0.035 0.000 2.136 65 W HA 0.507 5.167 4.660 -0.000 0.000 0.436 65 W C 0.194 176.727 176.519 0.023 0.000 0.624 65 W CA -0.965 56.397 57.345 0.028 0.000 2.276 65 W CB -1.204 28.276 29.460 0.033 0.000 1.277 65 W HN 0.668 nan 8.180 nan 0.000 0.595 66 G N 1.679 110.511 108.800 0.054 0.000 2.491 66 G HA2 0.346 4.306 3.960 0.000 0.000 0.242 66 G HA3 0.346 4.306 3.960 0.000 0.000 0.242 66 G C -0.689 174.253 174.900 0.068 0.000 1.266 66 G CA 0.116 45.210 45.100 -0.010 0.000 0.844 66 G HN 0.153 nan 8.290 nan 0.000 0.571 67 T N 0.914 115.496 114.554 0.046 0.000 2.881 67 T HA 0.574 4.924 4.350 0.000 0.000 0.291 67 T C 0.710 175.431 174.700 0.036 0.000 0.990 67 T CA 0.032 62.178 62.100 0.075 0.000 0.976 67 T CB 1.553 70.493 68.868 0.120 0.000 0.970 67 T HN 0.813 nan 8.240 nan 0.000 0.438 68 G N 1.608 110.427 108.800 0.033 0.000 2.621 68 G HA2 0.637 4.597 3.960 0.000 0.000 0.271 68 G HA3 0.637 4.597 3.960 0.000 0.000 0.271 68 G C 0.190 175.100 174.900 0.017 0.000 1.236 68 G CA -0.195 44.916 45.100 0.018 0.000 0.958 68 G HN 0.750 nan 8.290 nan 0.000 0.512 69 R N -1.729 118.777 120.500 0.009 0.000 3.836 69 R HA 0.436 4.776 4.340 0.000 0.000 0.029 69 R C -0.671 175.630 176.300 0.002 0.000 0.820 69 R CA 0.432 56.536 56.100 0.007 0.000 2.871 69 R CB -0.396 29.907 30.300 0.005 0.000 0.930 69 R HN 1.686 nan 8.270 nan 0.000 0.519 70 A N -0.167 122.651 122.820 -0.002 0.000 2.259 70 A HA 0.364 4.684 4.320 0.000 0.000 0.276 70 A C -0.887 176.691 177.584 -0.010 0.000 0.938 70 A CA -0.040 51.993 52.037 -0.006 0.000 0.750 70 A CB 0.654 19.651 19.000 -0.005 0.000 0.919 70 A HN 0.227 nan 8.150 nan 0.000 0.346 71 V N 0.873 120.778 119.914 -0.015 0.000 3.528 71 V HA 0.692 4.812 4.120 0.000 0.000 0.294 71 V C 0.644 176.727 176.094 -0.017 0.000 1.404 71 V CA 2.167 64.458 62.300 -0.015 0.000 1.065 71 V CB -0.270 31.542 31.823 -0.018 0.000 0.904 71 V HN 2.799 nan 8.190 nan 0.000 0.435 72 A N -0.436 122.373 122.820 -0.018 0.000 2.320 72 A HA 0.265 4.585 4.320 0.000 0.000 0.283 72 A C 0.654 178.224 177.584 -0.023 0.000 1.000 72 A CA 0.130 52.156 52.037 -0.018 0.000 0.539 72 A CB -0.527 18.461 19.000 -0.021 0.000 1.563 72 A HN 0.004 nan 8.150 nan 0.000 0.680 73 R N -1.208 119.276 120.500 -0.026 0.000 2.073 73 R HA 0.174 4.514 4.340 0.000 0.000 0.234 73 R C 1.016 177.284 176.300 -0.053 0.000 1.134 73 R CA 2.016 58.096 56.100 -0.034 0.000 0.952 73 R CB -0.149 30.132 30.300 -0.032 0.000 0.850 73 R HN 1.129 nan 8.270 nan 0.000 0.433 74 I N -2.503 118.032 120.570 -0.058 0.000 5.297 74 I HA -0.153 4.017 4.170 0.000 0.000 0.296 74 I C -2.162 173.905 176.117 -0.085 0.000 1.775 74 I CA -0.137 61.123 61.300 -0.065 0.000 0.732 74 I CB -0.243 37.722 38.000 -0.060 0.000 3.379 74 I HN 0.142 nan 8.210 nan 0.000 0.648 75 P HA 0.260 nan 4.420 nan 0.000 0.275 75 P C 0.052 177.303 177.300 -0.082 0.000 1.310 75 P CA 0.486 63.534 63.100 -0.087 0.000 0.904 75 P CB 0.606 32.248 31.700 -0.096 0.000 1.381 76 R N -2.685 117.758 120.500 -0.095 0.000 4.373 76 R HA -0.046 4.294 4.340 0.000 0.000 0.183 76 R C 0.030 176.252 176.300 -0.130 0.000 0.668 76 R CA 0.172 56.197 56.100 -0.126 0.000 0.674 76 R CB -1.746 28.458 30.300 -0.159 0.000 1.360 76 R HN -0.097 nan 8.270 nan 0.000 0.390 77 V N -0.695 119.119 119.914 -0.166 0.000 3.263 77 V HA 0.663 4.783 4.120 0.000 0.000 0.208 77 V C 1.266 177.097 176.094 -0.438 0.000 1.184 77 V CA 2.451 64.626 62.300 -0.209 0.000 1.341 77 V CB 0.410 32.179 31.823 -0.090 0.000 1.238 77 V HN 1.174 nan 8.190 nan 0.000 0.504 78 G N -1.184 107.226 108.800 -0.650 0.000 2.341 78 G HA2 0.190 4.150 3.960 0.000 0.000 0.059 78 G HA3 0.190 4.150 3.960 0.000 0.000 0.059 78 G C 0.286 174.557 174.900 -1.050 0.000 0.897 78 G CA 0.010 44.186 45.100 -1.539 0.000 1.142 78 G HN 1.179 nan 8.290 nan 0.000 0.433 79 G N 0.635 109.074 108.800 -0.601 0.000 2.372 79 G HA2 0.671 4.631 3.960 0.000 0.000 0.286 79 G HA3 0.671 4.631 3.960 0.000 0.000 0.286 79 G C 0.238 175.116 174.900 -0.037 0.000 1.153 79 G CA 1.021 46.119 45.100 -0.005 0.000 0.985 79 G HN 1.754 nan 8.290 nan 0.000 0.429 80 G N 0.198 108.990 108.800 -0.013 0.000 2.519 80 G HA2 0.667 4.627 3.960 0.000 0.000 0.292 80 G HA3 0.667 4.627 3.960 0.000 0.000 0.292 80 G C -0.010 174.908 174.900 0.030 0.000 1.507 80 G CA 0.322 45.450 45.100 0.046 0.000 0.806 80 G HN 1.833 nan 8.290 nan 0.000 0.523 81 G N 0.347 109.172 108.800 0.041 0.000 3.276 81 G HA2 0.340 4.300 3.960 0.000 0.000 0.540 81 G HA3 0.340 4.300 3.960 0.000 0.000 0.540 81 G C 0.950 175.859 174.900 0.015 0.000 0.717 81 G CA 1.158 46.282 45.100 0.039 0.000 1.000 81 G HN 2.906 nan 8.290 nan 0.000 0.509 82 T N -0.959 113.601 114.554 0.009 0.000 3.795 82 T HA 0.154 4.505 4.350 0.000 0.000 0.370 82 T C 1.935 176.633 174.700 -0.003 0.000 0.761 82 T CA 2.168 64.270 62.100 0.004 0.000 1.923 82 T CB -1.643 67.230 68.868 0.008 0.000 1.795 82 T HN 2.580 nan 8.240 nan 0.000 0.762 83 G N 0.155 108.949 108.800 -0.009 0.000 3.418 83 G HA2 0.703 4.663 3.960 0.000 0.000 0.179 83 G HA3 0.703 4.663 3.960 0.000 0.000 0.179 83 G C -0.457 174.433 174.900 -0.017 0.000 1.212 83 G CA -0.506 44.586 45.100 -0.014 0.000 0.935 83 G HN 0.786 nan 8.290 nan 0.000 0.716 84 R N -0.805 119.681 120.500 -0.022 0.000 1.383 84 R HA -0.001 4.339 4.340 0.000 0.000 0.410 84 R C -0.462 175.817 176.300 -0.036 0.000 1.316 84 R CA 0.433 56.514 56.100 -0.031 0.000 1.123 84 R CB -1.749 28.529 30.300 -0.036 0.000 3.323 84 R HN 1.469 nan 8.270 nan 0.000 0.492 85 S N -0.941 114.735 115.700 -0.040 0.000 3.461 85 S HA 0.068 4.538 4.470 0.000 0.000 0.820 85 S C 0.747 175.311 174.600 -0.060 0.000 1.142 85 S CA 0.811 58.977 58.200 -0.055 0.000 1.078 85 S CB -0.373 62.774 63.200 -0.088 0.000 0.674 85 S HN 1.300 nan 8.310 nan 0.000 0.333 86 G N 0.201 108.952 108.800 -0.081 0.000 4.099 86 G HA2 0.222 4.182 3.960 0.000 0.000 0.114 86 G HA3 0.222 4.182 3.960 0.000 0.000 0.114 86 G C 0.291 175.133 174.900 -0.097 0.000 1.603 86 G CA 1.151 46.207 45.100 -0.074 0.000 1.010 86 G HN 0.793 nan 8.290 nan 0.000 0.324 87 Q N -0.129 119.623 119.800 -0.080 0.000 1.818 87 Q HA -0.368 3.972 4.340 0.000 0.000 0.186 87 Q C 1.929 177.923 176.000 -0.009 0.000 2.909 87 Q CA 3.736 59.513 55.803 -0.044 0.000 0.260 87 Q CB -1.680 27.021 28.738 -0.062 0.000 0.339 87 Q HN 2.290 nan 8.270 nan 0.000 0.398 88 G N -0.345 108.443 108.800 -0.021 0.000 2.565 88 G HA2 -0.106 3.854 3.960 0.000 0.000 0.295 88 G HA3 -0.106 3.854 3.960 0.000 0.000 0.295 88 G C 0.668 175.568 174.900 -0.001 0.000 1.165 88 G CA 2.356 47.450 45.100 -0.010 0.000 0.977 88 G HN 1.785 nan 8.290 nan 0.000 0.546 89 A N -3.113 119.718 122.820 0.019 0.000 1.428 89 A HA -0.133 4.187 4.320 0.000 0.000 0.202 89 A C 1.590 179.239 177.584 0.109 0.000 1.191 89 A CA 1.452 53.508 52.037 0.032 0.000 1.112 89 A CB -1.493 17.504 19.000 -0.006 0.000 1.447 89 A HN 1.910 nan 8.150 nan 0.000 0.713 90 F N 2.181 122.103 119.950 -0.047 0.000 2.797 90 F HA 0.391 4.918 4.527 0.000 0.000 0.302 90 F C 1.548 177.320 175.800 -0.046 0.000 1.130 90 F CA 0.898 58.879 58.000 -0.032 0.000 1.387 90 F CB 0.212 39.190 39.000 -0.037 0.000 1.107 90 F HN 1.389 nan 8.300 nan 0.000 0.577 91 G N 1.834 110.686 108.800 0.087 0.000 2.939 91 G HA2 -0.303 3.657 3.960 0.000 0.000 0.278 91 G HA3 -0.303 3.657 3.960 0.000 0.000 0.278 91 G C -1.078 173.728 174.900 -0.158 0.000 1.487 91 G CA -0.487 44.598 45.100 -0.026 0.000 0.935 91 G HN 0.406 nan 8.290 nan 0.000 0.553 92 N N -0.079 118.482 118.700 -0.232 0.000 2.558 92 N HA 0.485 5.225 4.740 0.000 0.000 0.285 92 N C 0.444 175.861 175.510 -0.154 0.000 1.112 92 N CA -0.079 52.874 53.050 -0.161 0.000 0.857 92 N CB 1.590 39.964 38.487 -0.187 0.000 1.376 92 N HN 0.771 nan 8.380 nan 0.000 0.526 93 M N -0.236 119.307 119.600 -0.095 0.000 3.109 93 M HA -0.151 4.330 4.480 0.000 0.000 0.236 93 M C -0.987 175.287 176.300 -0.043 0.000 0.517 93 M CA 0.314 55.571 55.300 -0.073 0.000 0.906 93 M CB -1.325 31.224 32.600 -0.086 0.000 3.213 93 M HN 0.504 nan 8.290 nan 0.000 0.310 94 C N 1.413 120.696 119.300 -0.029 0.000 2.349 94 C HA 0.395 4.855 4.460 0.000 0.000 0.348 94 C C 1.794 176.778 174.990 -0.011 0.000 1.223 94 C CA -0.462 58.549 59.018 -0.010 0.000 1.746 94 C CB 0.052 27.796 27.740 0.006 0.000 2.360 94 C HN 0.400 nan 8.230 nan 0.000 0.533 95 R N 1.630 122.122 120.500 -0.012 0.000 2.276 95 R HA 0.091 4.431 4.340 0.000 0.000 0.196 95 R C 1.742 178.037 176.300 -0.008 0.000 0.961 95 R CA 0.829 56.922 56.100 -0.012 0.000 1.024 95 R CB 0.270 30.562 30.300 -0.014 0.000 0.940 95 R HN 0.913 nan 8.270 nan 0.000 0.480 96 G N -0.402 108.395 108.800 -0.006 0.000 2.535 96 G HA2 0.151 4.111 3.960 0.000 0.000 0.200 96 G HA3 0.151 4.111 3.960 0.000 0.000 0.200 96 G C 0.649 175.549 174.900 0.000 0.000 1.388 96 G CA 0.343 45.440 45.100 -0.005 0.000 0.720 96 G HN 0.307 nan 8.290 nan 0.000 0.598 97 G N 0.921 109.724 108.800 0.005 0.000 2.514 97 G HA2 0.425 4.385 3.960 0.000 0.000 0.245 97 G HA3 0.425 4.385 3.960 0.000 0.000 0.245 97 G C 0.748 175.664 174.900 0.026 0.000 1.488 97 G CA 0.252 45.360 45.100 0.014 0.000 1.063 97 G HN 0.699 nan 8.290 nan 0.000 0.557 98 R N -0.938 119.589 120.500 0.045 0.000 3.325 98 R HA 0.315 4.655 4.340 0.000 0.000 0.269 98 R C 0.700 177.034 176.300 0.058 0.000 1.073 98 R CA 0.596 56.729 56.100 0.056 0.000 1.142 98 R CB -0.497 29.850 30.300 0.079 0.000 1.050 98 R HN 0.658 nan 8.270 nan 0.000 0.513 99 M N -3.535 116.106 119.600 0.068 0.000 2.821 99 M HA 0.502 4.982 4.480 0.000 0.000 0.294 99 M C -0.381 176.007 176.300 0.147 0.000 1.195 99 M CA -0.731 54.618 55.300 0.080 0.000 0.784 99 M CB 0.963 33.596 32.600 0.056 0.000 1.755 99 M HN 0.338 nan 8.290 nan 0.000 0.477 100 F N 0.966 120.890 119.950 -0.043 0.000 2.693 100 F HA 0.608 5.136 4.527 0.000 0.000 0.303 100 F C -0.033 175.710 175.800 -0.096 0.000 1.143 100 F CA -0.579 57.384 58.000 -0.063 0.000 1.389 100 F CB -0.552 38.410 39.000 -0.064 0.000 1.060 100 F HN 0.716 nan 8.300 nan 0.000 0.535 101 A N 0.344 123.150 122.820 -0.023 0.000 2.051 101 A HA 0.301 4.621 4.320 0.000 0.000 0.234 101 A C -1.773 175.735 177.584 -0.126 0.000 2.211 101 A CA -0.591 51.339 52.037 -0.178 0.000 1.967 101 A CB -1.199 17.626 19.000 -0.292 0.000 0.646 101 A HN 0.002 nan 8.150 nan 0.000 0.933 102 P HA -0.227 nan 4.420 nan 0.000 0.084 102 P C 0.492 177.777 177.300 -0.025 0.000 1.139 102 P CA 2.465 65.547 63.100 -0.030 0.000 0.993 102 P CB -0.960 30.726 31.700 -0.022 0.000 1.774 103 T N -1.691 112.839 114.554 -0.040 0.000 0.543 103 T HA -0.197 4.153 4.350 0.000 0.000 0.774 103 T C -0.154 174.519 174.700 -0.044 0.000 0.992 103 T CA 0.480 62.561 62.100 -0.031 0.000 4.076 103 T CB -0.196 68.674 68.868 0.003 0.000 2.302 103 T HN 0.184 nan 8.240 nan 0.000 0.398 104 K N 2.227 122.599 120.400 -0.047 0.000 2.324 104 K HA 0.605 4.925 4.320 0.000 0.000 0.253 104 K C -0.110 176.565 176.600 0.125 0.000 0.932 104 K CA -0.674 55.581 56.287 -0.054 0.000 0.799 104 K CB 2.106 34.465 32.500 -0.234 0.000 1.154 104 K HN 0.577 nan 8.250 nan 0.000 0.425 105 T N 2.901 117.642 114.554 0.312 0.000 3.999 105 T HA 0.230 4.580 4.350 0.000 0.000 0.222 105 T C -0.933 173.962 174.700 0.324 0.000 0.996 105 T CA -0.419 61.847 62.100 0.277 0.000 1.598 105 T CB -0.357 68.621 68.868 0.183 0.000 0.762 105 T HN 0.711 nan 8.240 nan 0.000 0.632 106 W N 1.467 122.768 121.300 0.002 0.000 2.642 106 W HA -0.234 4.426 4.660 -0.000 0.000 0.206 106 W C 0.584 177.093 176.519 -0.016 0.000 0.665 106 W CA 0.488 57.825 57.345 -0.014 0.000 0.814 106 W CB -0.871 28.572 29.460 -0.028 0.000 1.001 106 W HN 0.526 nan 8.180 nan 0.000 0.397 107 R N 1.225 121.871 120.500 0.244 0.000 2.470 107 R HA -0.222 4.119 4.340 0.000 0.000 0.230 107 R C 0.318 176.655 176.300 0.062 0.000 0.785 107 R CA 1.440 57.581 56.100 0.070 0.000 0.566 107 R CB -1.058 29.232 30.300 -0.016 0.000 1.388 107 R HN 0.387 nan 8.270 nan 0.000 0.534 108 K N 1.734 122.169 120.400 0.058 0.000 2.402 108 K HA -0.065 4.255 4.320 0.000 0.000 0.285 108 K C 0.514 177.172 176.600 0.097 0.000 1.054 108 K CA 0.055 56.390 56.287 0.080 0.000 1.001 108 K CB 0.272 32.803 32.500 0.052 0.000 0.946 108 K HN 0.313 nan 8.250 nan 0.000 0.473 109 W N 4.062 125.375 121.300 0.021 0.000 3.319 109 W HA 0.019 4.679 4.660 0.000 0.000 0.280 109 W C -0.194 176.329 176.519 0.006 0.000 1.574 109 W CA 1.104 58.458 57.345 0.014 0.000 1.868 109 W CB -0.828 28.639 29.460 0.012 0.000 1.455 109 W HN 0.976 nan 8.180 nan 0.000 0.499 110 N N -0.748 118.143 118.700 0.318 0.000 4.753 110 N HA -0.173 4.567 4.740 0.000 0.000 0.349 110 N C -1.889 173.674 175.510 0.088 0.000 1.769 110 N CA 0.789 53.912 53.050 0.122 0.000 2.863 110 N CB -1.025 37.514 38.487 0.087 0.000 0.423 110 N HN 0.025 nan 8.380 nan 0.000 0.781 111 V N -0.113 119.804 119.914 0.005 0.000 2.588 111 V HA 0.643 4.763 4.120 0.000 0.000 0.304 111 V C 0.419 176.508 176.094 -0.009 0.000 1.042 111 V CA -0.598 61.708 62.300 0.009 0.000 0.877 111 V CB 1.486 33.303 31.823 -0.010 0.000 0.996 111 V HN 1.062 nan 8.190 nan 0.000 0.425 112 K N 3.270 123.667 120.400 -0.005 0.000 2.138 112 K HA 0.671 4.991 4.320 0.000 0.000 0.251 112 K C -0.430 176.142 176.600 -0.047 0.000 1.015 112 K CA -0.579 55.694 56.287 -0.022 0.000 0.917 112 K CB 1.176 33.665 32.500 -0.017 0.000 1.021 112 K HN 0.574 nan 8.250 nan 0.000 0.485 113 V N -0.337 119.534 119.914 -0.071 0.000 2.326 113 V HA 0.387 4.507 4.120 0.000 0.000 0.281 113 V C -0.801 175.171 176.094 -0.204 0.000 1.015 113 V CA -1.120 61.123 62.300 -0.096 0.000 0.823 113 V CB 0.686 32.470 31.823 -0.064 0.000 1.009 113 V HN 0.688 nan 8.190 nan 0.000 0.436 114 N N 3.164 121.728 118.700 -0.227 0.000 2.482 114 N HA 0.231 4.971 4.740 0.000 0.000 0.260 114 N C 1.023 176.305 175.510 -0.380 0.000 1.236 114 N CA -0.267 52.544 53.050 -0.398 0.000 0.938 114 N CB 0.858 39.230 38.487 -0.193 0.000 1.128 114 N HN 0.728 nan 8.380 nan 0.000 0.448 115 H N 1.132 120.188 119.070 -0.023 0.000 2.357 115 H HA -0.085 4.471 4.556 0.000 0.000 0.301 115 H C 1.474 176.757 175.328 -0.076 0.000 1.082 115 H CA 1.123 57.141 56.048 -0.051 0.000 1.342 115 H CB -0.011 29.713 29.762 -0.063 0.000 1.389 115 H HN 0.636 nan 8.280 nan 0.000 0.511 116 N N 1.739 120.439 118.700 -0.001 0.000 2.142 116 N HA -0.159 4.581 4.740 0.000 0.000 0.186 116 N C 1.596 177.085 175.510 -0.034 0.000 1.023 116 N CA 1.058 54.069 53.050 -0.064 0.000 0.852 116 N CB -0.444 38.076 38.487 0.055 0.000 0.998 116 N HN 0.404 nan 8.380 nan 0.000 0.424 117 E N 0.622 120.866 120.200 0.074 0.000 2.152 117 E HA -0.035 4.315 4.350 0.000 0.000 0.192 117 E C 2.011 178.663 176.600 0.086 0.000 0.983 117 E CA 0.626 57.117 56.400 0.152 0.000 0.818 117 E CB 0.063 29.812 29.700 0.081 0.000 0.758 117 E HN 0.320 nan 8.360 nan 0.000 0.467 118 K N 1.366 121.770 120.400 0.006 0.000 2.097 118 K HA -0.157 4.163 4.320 0.000 0.000 0.205 118 K C 2.094 178.690 176.600 -0.006 0.000 1.050 118 K CA 1.225 57.512 56.287 -0.001 0.000 0.938 118 K CB 0.055 32.545 32.500 -0.017 0.000 0.718 118 K HN 0.112 nan 8.250 nan 0.000 0.442 119 R N -1.286 119.174 120.500 -0.067 0.000 2.193 119 R HA -0.072 4.268 4.340 0.000 0.000 0.213 119 R C 1.737 177.969 176.300 -0.113 0.000 1.055 119 R CA 0.768 56.803 56.100 -0.109 0.000 0.995 119 R CB -0.567 29.628 30.300 -0.175 0.000 0.893 119 R HN 0.091 nan 8.270 nan 0.000 0.459 120 Y N 1.742 122.053 120.300 0.019 0.000 2.200 120 Y HA 0.046 4.596 4.550 0.000 0.000 0.290 120 Y C 2.827 178.739 175.900 0.021 0.000 1.137 120 Y CA 0.993 59.105 58.100 0.021 0.000 1.163 120 Y CB -0.489 37.981 38.460 0.017 0.000 0.988 120 Y HN 0.204 nan 8.280 nan 0.000 0.518 121 A N -0.203 122.719 122.820 0.170 0.000 1.902 121 A HA -0.195 4.125 4.320 0.000 0.000 0.217 121 A C 2.340 179.972 177.584 0.080 0.000 1.181 121 A CA 2.372 54.474 52.037 0.107 0.000 0.623 121 A CB -1.302 17.741 19.000 0.073 0.000 0.818 121 A HN 0.506 nan 8.150 nan 0.000 0.443 122 T N -1.903 112.689 114.554 0.063 0.000 2.777 122 T HA 0.093 4.443 4.350 0.000 0.000 0.266 122 T C 1.993 176.733 174.700 0.065 0.000 1.040 122 T CA 1.539 63.673 62.100 0.057 0.000 1.141 122 T CB -0.614 68.281 68.868 0.044 0.000 0.868 122 T HN 0.529 nan 8.240 nan 0.000 0.444 123 A N 2.378 125.242 122.820 0.074 0.000 1.898 123 A HA -0.025 4.295 4.320 0.000 0.000 0.216 123 A C 2.741 180.373 177.584 0.079 0.000 1.181 123 A CA 2.171 54.258 52.037 0.083 0.000 0.620 123 A CB -1.084 17.977 19.000 0.103 0.000 0.819 123 A HN 0.727 nan 8.150 nan 0.000 0.442 124 S N 0.158 115.913 115.700 0.091 0.000 2.383 124 S HA 0.082 4.552 4.470 0.000 0.000 0.227 124 S C 2.080 176.701 174.600 0.035 0.000 1.026 124 S CA 1.193 59.433 58.200 0.067 0.000 0.981 124 S CB -0.617 62.627 63.200 0.074 0.000 0.818 124 S HN 0.837 nan 8.310 nan 0.000 0.472 125 A N 1.978 124.822 122.820 0.040 0.000 1.898 125 A HA 0.148 4.468 4.320 0.000 0.000 0.216 125 A C 2.208 179.790 177.584 -0.002 0.000 1.181 125 A CA 1.308 53.361 52.037 0.027 0.000 0.620 125 A CB -0.791 18.236 19.000 0.046 0.000 0.819 125 A HN 0.560 nan 8.150 nan 0.000 0.442 126 I N -0.285 120.277 120.570 -0.012 0.000 2.315 126 I HA -0.239 3.931 4.170 0.000 0.000 0.248 126 I C 2.808 178.723 176.117 -0.337 0.000 1.117 126 I CA 1.011 62.243 61.300 -0.113 0.000 1.404 126 I CB -0.188 37.801 38.000 -0.018 0.000 1.071 126 I HN 0.345 nan 8.210 nan 0.000 0.419 127 A N 0.432 123.160 122.820 -0.154 0.000 2.066 127 A HA 0.064 4.384 4.320 0.000 0.000 0.218 127 A C 2.394 179.914 177.584 -0.106 0.000 1.157 127 A CA 1.307 53.270 52.037 -0.123 0.000 0.670 127 A CB -0.490 18.510 19.000 0.000 0.000 0.804 127 A HN 0.404 nan 8.150 nan 0.000 0.453 128 A N -0.254 122.520 122.820 -0.076 0.000 2.119 128 A HA 0.060 4.380 4.320 0.000 0.000 0.216 128 A C 2.164 179.729 177.584 -0.030 0.000 1.152 128 A CA 1.758 53.777 52.037 -0.030 0.000 0.708 128 A CB -0.901 18.096 19.000 -0.005 0.000 0.805 128 A HN 0.663 nan 8.150 nan 0.000 0.460 129 T N -3.614 110.886 114.554 -0.090 0.000 3.088 129 T HA 0.326 4.676 4.350 0.000 0.000 0.259 129 T C 1.415 176.126 174.700 0.019 0.000 1.122 129 T CA 0.907 63.001 62.100 -0.009 0.000 1.095 129 T CB -0.063 68.863 68.868 0.096 0.000 0.930 129 T HN 0.420 nan 8.240 nan 0.000 0.508 130 A N 0.870 123.653 122.820 -0.063 0.000 2.278 130 A HA 0.562 4.882 4.320 0.000 0.000 0.212 130 A C 1.209 178.870 177.584 0.127 0.000 1.213 130 A CA -0.241 51.849 52.037 0.089 0.000 0.840 130 A CB -0.386 18.683 19.000 0.115 0.000 0.866 130 A HN 0.420 nan 8.150 nan 0.000 0.489 131 V N -1.767 118.202 119.914 0.091 0.000 4.523 131 V HA 0.755 4.875 4.120 0.000 0.000 0.270 131 V C 1.333 177.482 176.094 0.092 0.000 1.181 131 V CA 0.310 62.658 62.300 0.080 0.000 0.737 131 V CB 0.554 32.412 31.823 0.058 0.000 1.207 131 V HN 0.482 nan 8.190 nan 0.000 0.389 132 A N -0.677 122.184 122.820 0.069 0.000 1.630 132 A HA 0.189 4.509 4.320 0.000 0.000 0.137 132 A C 1.795 179.398 177.584 0.032 0.000 1.545 132 A CA 0.817 52.887 52.037 0.054 0.000 2.738 132 A CB -1.043 17.984 19.000 0.045 0.000 2.874 132 A HN 1.033 nan 8.150 nan 0.000 1.311 133 S N 1.122 116.835 115.700 0.022 0.000 2.400 133 S HA -0.218 4.252 4.470 0.000 0.000 0.234 133 S C 1.699 176.308 174.600 0.015 0.000 1.049 133 S CA 1.952 60.158 58.200 0.010 0.000 1.039 133 S CB -0.998 62.208 63.200 0.010 0.000 0.856 133 S HN 0.501 nan 8.310 nan 0.000 0.465 134 L N 0.968 122.209 121.223 0.030 0.000 2.353 134 L HA -0.025 4.316 4.340 0.000 0.000 0.220 134 L C 2.511 179.416 176.870 0.060 0.000 1.133 134 L CA 0.457 55.319 54.840 0.037 0.000 0.798 134 L CB -0.707 41.379 42.059 0.045 0.000 0.922 134 L HN 0.243 nan 8.230 nan 0.000 0.445 135 V N -0.279 119.682 119.914 0.078 0.000 2.343 135 V HA -0.291 3.829 4.120 0.000 0.000 0.247 135 V C 2.425 178.609 176.094 0.150 0.000 1.051 135 V CA 1.368 63.758 62.300 0.149 0.000 1.036 135 V CB -0.327 31.508 31.823 0.020 0.000 0.654 135 V HN 0.343 nan 8.190 nan 0.000 0.451 136 L N 0.047 121.290 121.223 0.035 0.000 2.046 136 L HA -0.117 4.223 4.340 0.000 0.000 0.208 136 L C 2.632 179.495 176.870 -0.012 0.000 1.077 136 L CA 2.449 57.291 54.840 0.005 0.000 0.747 136 L CB -1.442 40.602 42.059 -0.024 0.000 0.896 136 L HN 0.390 nan 8.230 nan 0.000 0.432 137 A N -0.232 122.581 122.820 -0.013 0.000 1.930 137 A HA -0.242 4.078 4.320 0.000 0.000 0.217 137 A C 2.442 179.988 177.584 -0.064 0.000 1.175 137 A CA 1.587 53.605 52.037 -0.032 0.000 0.627 137 A CB -0.547 18.443 19.000 -0.018 0.000 0.815 137 A HN 0.439 nan 8.150 nan 0.000 0.443 138 R N -0.478 119.976 120.500 -0.076 0.000 2.096 138 R HA 0.040 4.380 4.340 0.000 0.000 0.235 138 R C 0.891 177.037 176.300 -0.257 0.000 1.127 138 R CA 1.408 57.417 56.100 -0.152 0.000 0.968 138 R CB -0.317 29.873 30.300 -0.184 0.000 0.861 138 R HN 0.891 nan 8.270 nan 0.000 0.440 139 G N 0.909 109.547 108.800 -0.269 0.000 2.756 139 G HA2 -0.065 3.895 3.960 0.000 0.000 0.151 139 G HA3 -0.065 3.895 3.960 0.000 0.000 0.151 139 G C -1.401 173.389 174.900 -0.182 0.000 1.071 139 G CA -0.183 44.802 45.100 -0.191 0.000 0.881 139 G HN 0.697 nan 8.290 nan 0.000 0.517 140 H N -1.825 117.216 119.070 -0.049 0.000 3.064 140 H HA 0.870 5.426 4.556 0.000 0.000 0.352 140 H C -0.829 174.411 175.328 -0.147 0.000 1.260 140 H CA -1.463 54.550 56.048 -0.059 0.000 1.160 140 H CB 1.046 30.816 29.762 0.013 0.000 1.879 140 H HN 0.217 nan 8.280 nan 0.000 0.544 141 R N 1.384 121.866 120.500 -0.030 0.000 2.562 141 R HA 0.686 5.026 4.340 0.000 0.000 0.298 141 R C -1.594 174.555 176.300 -0.251 0.000 0.961 141 R CA -0.962 55.068 56.100 -0.116 0.000 0.881 141 R CB 1.885 32.156 30.300 -0.049 0.000 1.159 141 R HN 0.582 nan 8.270 nan 0.000 0.450 142 V N 4.431 124.168 119.914 -0.295 0.000 2.577 142 V HA 0.289 4.410 4.120 0.000 0.000 0.303 142 V C 0.625 176.629 176.094 -0.149 0.000 1.042 142 V CA -0.648 61.454 62.300 -0.329 0.000 0.872 142 V CB 2.025 33.514 31.823 -0.557 0.000 0.998 142 V HN 0.702 nan 8.190 nan 0.000 0.423 143 E N 2.217 122.374 120.200 -0.071 0.000 2.057 143 E HA 0.022 4.372 4.350 0.000 0.000 0.190 143 E C 0.960 177.542 176.600 -0.030 0.000 0.969 143 E CA 0.297 56.675 56.400 -0.037 0.000 0.812 143 E CB 0.281 29.977 29.700 -0.008 0.000 0.777 143 E HN 0.648 nan 8.360 nan 0.000 0.455 144 K N 1.715 122.107 120.400 -0.014 0.000 2.414 144 K HA 0.136 4.456 4.320 0.000 0.000 0.272 144 K C -0.008 176.583 176.600 -0.017 0.000 0.993 144 K CA 0.070 56.353 56.287 -0.007 0.000 0.964 144 K CB 0.396 32.903 32.500 0.011 0.000 0.925 144 K HN 0.095 nan 8.250 nan 0.000 0.487 145 I N 3.920 124.479 120.570 -0.018 0.000 2.619 145 I HA 0.489 4.659 4.170 0.000 0.000 0.292 145 I C -2.603 173.497 176.117 -0.028 0.000 1.100 145 I CA -1.620 59.669 61.300 -0.019 0.000 1.043 145 I CB 2.379 40.371 38.000 -0.013 0.000 1.239 145 I HN 0.731 nan 8.210 nan 0.000 0.420 146 P HA 0.246 nan 4.420 nan 0.000 0.177 146 P C -1.138 176.136 177.300 -0.043 0.000 0.925 146 P CA 0.606 63.692 63.100 -0.024 0.000 0.811 146 P CB 0.125 31.823 31.700 -0.004 0.000 1.044 147 E N 0.395 120.564 120.200 -0.052 0.000 2.393 147 E HA -0.207 4.143 4.350 0.000 0.000 0.169 147 E C -1.067 175.536 176.600 0.004 0.000 1.591 147 E CA 0.169 56.516 56.400 -0.087 0.000 0.661 147 E CB -2.132 27.274 29.700 -0.491 0.000 1.097 147 E HN 0.384 nan 8.360 nan 0.000 0.356 148 I N 1.627 122.243 120.570 0.076 0.000 2.802 148 I HA 0.372 4.542 4.170 0.000 0.000 0.298 148 I C -1.998 174.238 176.117 0.198 0.000 1.176 148 I CA -2.667 58.715 61.300 0.137 0.000 1.025 148 I CB 1.731 39.795 38.000 0.107 0.000 1.243 148 I HN 0.206 nan 8.210 nan 0.000 0.424 149 P HA 0.018 nan 4.420 nan 0.000 0.266 149 P C -0.748 176.764 177.300 0.353 0.000 1.180 149 P CA 0.124 63.443 63.100 0.365 0.000 0.765 149 P CB 0.318 32.351 31.700 0.555 0.000 0.806 150 L N 1.407 122.773 121.223 0.238 0.000 2.506 150 L HA 0.126 4.466 4.340 0.000 0.000 0.281 150 L C 0.479 177.473 176.870 0.206 0.000 1.228 150 L CA -0.014 54.914 54.840 0.147 0.000 0.850 150 L CB 0.006 42.087 42.059 0.036 0.000 1.110 150 L HN 0.145 nan 8.230 nan 0.000 0.496 151 V N 3.382 123.394 119.914 0.164 0.000 2.709 151 V HA 0.641 4.761 4.120 0.000 0.000 0.308 151 V C -0.050 176.116 176.094 0.120 0.000 1.062 151 V CA -0.536 61.872 62.300 0.180 0.000 0.901 151 V CB 2.258 34.188 31.823 0.178 0.000 1.003 151 V HN 0.529 nan 8.190 nan 0.000 0.425 152 V N 1.585 121.537 119.914 0.063 0.000 3.167 152 V HA 0.578 4.698 4.120 0.000 0.000 0.310 152 V C 0.049 176.105 176.094 -0.064 0.000 1.207 152 V CA -0.704 61.598 62.300 0.003 0.000 1.059 152 V CB 2.513 34.321 31.823 -0.026 0.000 1.079 152 V HN 0.830 nan 8.190 nan 0.000 0.446 153 S N 0.147 115.791 115.700 -0.092 0.000 2.624 153 S HA 0.166 4.636 4.470 0.000 0.000 0.263 153 S C 1.277 175.708 174.600 -0.281 0.000 1.287 153 S CA 0.434 58.552 58.200 -0.136 0.000 0.990 153 S CB 1.265 64.417 63.200 -0.081 0.000 0.950 153 S HN 0.986 nan 8.310 nan 0.000 0.561 154 T N 0.734 115.119 114.554 -0.283 0.000 3.007 154 T HA -0.087 4.263 4.350 0.000 0.000 0.270 154 T C 0.786 175.427 174.700 -0.099 0.000 1.107 154 T CA 1.114 63.028 62.100 -0.310 0.000 1.118 154 T CB -0.618 68.220 68.868 -0.051 0.000 0.889 154 T HN 0.497 nan 8.240 nan 0.000 0.506 155 D N 1.187 121.545 120.400 -0.070 0.000 2.348 155 D HA -0.030 4.610 4.640 0.000 0.000 0.216 155 D C 2.049 178.344 176.300 -0.007 0.000 0.970 155 D CA 0.081 54.071 54.000 -0.017 0.000 0.889 155 D CB -0.235 40.556 40.800 -0.016 0.000 0.912 155 D HN 0.346 nan 8.370 nan 0.000 0.524 156 L N 1.408 122.610 121.223 -0.036 0.000 2.131 156 L HA -0.147 4.193 4.340 0.000 0.000 0.210 156 L C 2.113 179.009 176.870 0.044 0.000 1.092 156 L CA 1.638 56.470 54.840 -0.014 0.000 0.759 156 L CB -0.334 41.690 42.059 -0.059 0.000 0.903 156 L HN -0.017 nan 8.230 nan 0.000 0.435 157 E N -0.113 120.146 120.200 0.099 0.000 2.077 157 E HA -0.170 4.180 4.350 0.000 0.000 0.193 157 E C 1.947 178.589 176.600 0.070 0.000 0.989 157 E CA 1.633 58.108 56.400 0.126 0.000 0.800 157 E CB 0.202 30.017 29.700 0.192 0.000 0.746 157 E HN 0.502 nan 8.360 nan 0.000 0.452 158 S N 0.936 116.668 115.700 0.054 0.000 2.436 158 S HA 0.020 4.490 4.470 0.000 0.000 0.228 158 S C 1.413 176.029 174.600 0.026 0.000 1.014 158 S CA 0.125 58.348 58.200 0.038 0.000 0.950 158 S CB -0.157 63.063 63.200 0.033 0.000 0.784 158 S HN 0.417 nan 8.310 nan 0.000 0.504 159 I N 2.145 122.729 120.570 0.023 0.000 2.710 159 I HA -0.074 4.096 4.170 0.000 0.000 0.286 159 I C 0.752 176.879 176.117 0.017 0.000 1.181 159 I CA 0.322 61.632 61.300 0.017 0.000 1.430 159 I CB 0.399 38.407 38.000 0.013 0.000 1.367 159 I HN 0.219 nan 8.210 nan 0.000 0.577 160 Q N 2.954 122.762 119.800 0.013 0.000 5.212 160 Q HA -0.219 4.122 4.340 0.000 0.000 0.269 160 Q C -0.286 175.719 176.000 0.008 0.000 2.347 160 Q CA 1.439 57.248 55.803 0.010 0.000 0.390 160 Q CB -1.299 27.446 28.738 0.011 0.000 0.331 160 Q HN 0.730 nan 8.270 nan 0.000 0.631 161 K N 1.888 122.293 120.400 0.009 0.000 2.174 161 K HA 0.417 4.737 4.320 0.000 0.000 0.275 161 K C 1.308 177.913 176.600 0.008 0.000 1.015 161 K CA 0.747 57.039 56.287 0.008 0.000 0.933 161 K CB 0.659 33.164 32.500 0.008 0.000 1.025 161 K HN 0.361 nan 8.250 nan 0.000 0.463 162 T N 1.341 115.900 114.554 0.008 0.000 2.777 162 T HA -0.106 4.244 4.350 0.000 0.000 0.266 162 T C 1.241 175.949 174.700 0.013 0.000 1.040 162 T CA 1.160 63.266 62.100 0.009 0.000 1.141 162 T CB -0.068 68.806 68.868 0.009 0.000 0.868 162 T HN 0.358 nan 8.240 nan 0.000 0.444 163 K N 1.114 121.522 120.400 0.013 0.000 2.217 163 K HA 0.059 4.379 4.320 0.000 0.000 0.202 163 K C 2.154 178.763 176.600 0.014 0.000 1.051 163 K CA 0.740 57.036 56.287 0.015 0.000 0.952 163 K CB -0.122 32.385 32.500 0.011 0.000 0.736 163 K HN 0.298 nan 8.250 nan 0.000 0.453 164 E N -0.333 119.874 120.200 0.011 0.000 2.358 164 E HA 0.047 4.397 4.350 0.000 0.000 0.195 164 E C 1.622 178.229 176.600 0.012 0.000 1.010 164 E CA 0.724 57.130 56.400 0.010 0.000 0.856 164 E CB 0.044 29.749 29.700 0.007 0.000 0.795 164 E HN 0.306 nan 8.360 nan 0.000 0.504 165 A N 0.216 123.044 122.820 0.014 0.000 1.929 165 A HA -0.108 4.212 4.320 0.000 0.000 0.216 165 A C 2.294 179.897 177.584 0.032 0.000 1.176 165 A CA 1.036 53.082 52.037 0.015 0.000 0.628 165 A CB -0.445 18.561 19.000 0.010 0.000 0.816 165 A HN 0.152 nan 8.150 nan 0.000 0.444 166 V N -0.046 119.894 119.914 0.043 0.000 2.407 166 V HA -0.222 3.898 4.120 0.000 0.000 0.248 166 V C 2.988 179.113 176.094 0.051 0.000 1.055 166 V CA 1.820 64.165 62.300 0.076 0.000 1.049 166 V CB -1.258 30.609 31.823 0.072 0.000 0.662 166 V HN 0.582 nan 8.190 nan 0.000 0.455 167 A N 0.045 122.878 122.820 0.022 0.000 1.969 167 A HA -0.021 4.300 4.320 0.000 0.000 0.218 167 A C 2.402 179.990 177.584 0.007 0.000 1.169 167 A CA 1.833 53.873 52.037 0.005 0.000 0.635 167 A CB -0.616 18.384 19.000 0.002 0.000 0.810 167 A HN 0.552 nan 8.150 nan 0.000 0.445 168 A N -0.333 122.495 122.820 0.014 0.000 1.930 168 A HA 0.044 4.364 4.320 0.000 0.000 0.217 168 A C 2.078 179.675 177.584 0.022 0.000 1.175 168 A CA 1.323 53.366 52.037 0.009 0.000 0.627 168 A CB -0.480 18.520 19.000 -0.001 0.000 0.815 168 A HN 0.454 nan 8.150 nan 0.000 0.443 169 L N -0.392 120.864 121.223 0.056 0.000 2.313 169 L HA -0.144 4.196 4.340 0.000 0.000 0.214 169 L C 2.489 179.444 176.870 0.141 0.000 1.119 169 L CA 1.498 56.407 54.840 0.114 0.000 0.809 169 L CB -0.291 41.886 42.059 0.196 0.000 0.933 169 L HN 0.563 nan 8.230 nan 0.000 0.449 170 K N 0.631 121.054 120.400 0.038 0.000 2.097 170 K HA -0.048 4.272 4.320 0.000 0.000 0.205 170 K C 1.971 178.564 176.600 -0.011 0.000 1.050 170 K CA 1.389 57.636 56.287 -0.067 0.000 0.938 170 K CB -0.587 31.828 32.500 -0.141 0.000 0.718 170 K HN 0.072 nan 8.250 nan 0.000 0.442 171 A N 1.375 124.199 122.820 0.007 0.000 1.930 171 A HA -0.066 4.254 4.320 0.000 0.000 0.217 171 A C 2.362 179.961 177.584 0.026 0.000 1.175 171 A CA 1.759 53.804 52.037 0.013 0.000 0.627 171 A CB -0.843 18.166 19.000 0.015 0.000 0.815 171 A HN 0.297 nan 8.150 nan 0.000 0.443 172 V N -2.567 117.371 119.914 0.040 0.000 3.235 172 V HA 0.332 4.452 4.120 0.000 0.000 0.259 172 V C 1.509 177.677 176.094 0.123 0.000 1.133 172 V CA 0.123 62.457 62.300 0.057 0.000 1.128 172 V CB -1.946 29.886 31.823 0.014 0.000 0.757 172 V HN 1.014 nan 8.190 nan 0.000 0.469 173 G N 1.413 110.285 108.800 0.119 0.000 2.046 173 G HA2 0.107 4.067 3.960 0.000 0.000 0.245 173 G HA3 0.107 4.067 3.960 0.000 0.000 0.245 173 G C 0.821 175.808 174.900 0.144 0.000 0.738 173 G CA 0.829 46.007 45.100 0.129 0.000 1.089 173 G HN 2.024 nan 8.290 nan 0.000 0.355 174 A N 0.683 123.638 122.820 0.226 0.000 5.813 174 A HA -0.091 4.229 4.320 0.000 0.000 0.291 174 A C 1.247 178.961 177.584 0.218 0.000 1.970 174 A CA 2.595 54.817 52.037 0.308 0.000 0.717 174 A CB -1.318 17.866 19.000 0.306 0.000 1.222 174 A HN 2.810 nan 8.150 nan 0.000 0.377 175 H N -3.244 115.878 119.070 0.086 0.000 4.702 175 H HA -0.250 4.306 4.556 0.000 0.000 0.069 175 H C 1.847 177.200 175.328 0.042 0.000 0.593 175 H CA 3.726 59.801 56.048 0.045 0.000 1.050 175 H CB -1.743 28.037 29.762 0.030 0.000 0.788 175 H HN 1.265 nan 8.280 nan 0.000 0.820 176 S N 0.033 115.768 115.700 0.058 0.000 2.402 176 S HA -0.207 4.263 4.470 0.000 0.000 0.233 176 S C 1.657 176.250 174.600 -0.012 0.000 1.030 176 S CA 1.597 59.810 58.200 0.020 0.000 1.003 176 S CB -0.436 62.803 63.200 0.066 0.000 0.813 176 S HN 0.643 nan 8.310 nan 0.000 0.477 177 D N 0.811 121.227 120.400 0.026 0.000 2.144 177 D HA -0.033 4.607 4.640 0.000 0.000 0.200 177 D C 1.577 177.888 176.300 0.019 0.000 0.978 177 D CA 0.746 54.776 54.000 0.051 0.000 0.833 177 D CB -0.099 40.785 40.800 0.140 0.000 0.961 177 D HN 0.252 nan 8.370 nan 0.000 0.470 178 L N -0.092 121.110 121.223 -0.035 0.000 2.313 178 L HA 0.035 4.375 4.340 0.000 0.000 0.214 178 L C 2.155 178.967 176.870 -0.097 0.000 1.119 178 L CA 0.478 55.278 54.840 -0.067 0.000 0.809 178 L CB -0.203 41.794 42.059 -0.103 0.000 0.933 178 L HN 0.128 nan 8.230 nan 0.000 0.449 179 L N -0.304 120.839 121.223 -0.132 0.000 2.156 179 L HA -0.172 4.168 4.340 0.000 0.000 0.208 179 L C 2.621 179.458 176.870 -0.055 0.000 1.095 179 L CA 1.075 55.853 54.840 -0.105 0.000 0.770 179 L CB -0.591 41.405 42.059 -0.105 0.000 0.914 179 L HN 0.293 nan 8.230 nan 0.000 0.439 180 K N 0.677 121.054 120.400 -0.039 0.000 2.097 180 K HA -0.139 4.181 4.320 0.000 0.000 0.206 180 K C 1.856 178.436 176.600 -0.033 0.000 1.049 180 K CA 1.319 57.589 56.287 -0.028 0.000 0.933 180 K CB 0.081 32.572 32.500 -0.013 0.000 0.717 180 K HN 0.145 nan 8.250 nan 0.000 0.442 181 V N 1.946 121.843 119.914 -0.029 0.000 2.970 181 V HA -0.130 3.990 4.120 0.000 0.000 0.260 181 V C 1.067 177.140 176.094 -0.035 0.000 1.100 181 V CA 0.878 63.160 62.300 -0.029 0.000 1.122 181 V CB -0.424 31.389 31.823 -0.017 0.000 0.721 181 V HN 0.336 nan 8.190 nan 0.000 0.483 182 L N -0.870 120.330 121.223 -0.038 0.000 2.923 182 L HA 0.617 4.957 4.340 0.000 0.000 0.231 182 L C -0.169 176.683 176.870 -0.031 0.000 1.300 182 L CA 0.343 55.163 54.840 -0.033 0.000 1.184 182 L CB -0.426 41.614 42.059 -0.033 0.000 1.511 182 L HN -0.042 nan 8.230 nan 0.000 0.448 183 K N -0.285 120.093 120.400 -0.036 0.000 2.571 183 K HA 0.441 4.761 4.320 0.000 0.000 0.252 183 K C -0.764 175.807 176.600 -0.048 0.000 0.956 183 K CA -0.351 55.915 56.287 -0.035 0.000 0.822 183 K CB 1.878 34.358 32.500 -0.033 0.000 1.286 183 K HN 0.197 nan 8.250 nan 0.000 0.439 184 S N 4.261 119.938 115.700 -0.039 0.000 2.571 184 S HA -0.031 4.439 4.470 0.000 0.000 0.297 184 S C 0.800 175.359 174.600 -0.068 0.000 1.234 184 S CA -0.053 58.119 58.200 -0.046 0.000 1.120 184 S CB 0.467 63.660 63.200 -0.012 0.000 0.923 184 S HN 0.533 nan 8.310 nan 0.000 0.504 185 K N 2.914 123.236 120.400 -0.130 0.000 2.893 185 K HA -0.329 3.991 4.320 0.000 0.000 0.195 185 K C 1.655 178.122 176.600 -0.220 0.000 0.965 185 K CA 1.906 58.052 56.287 -0.236 0.000 0.818 185 K CB -0.457 31.896 32.500 -0.244 0.000 1.316 185 K HN 0.647 nan 8.250 nan 0.000 0.535 186 K N 0.984 121.311 120.400 -0.122 0.000 2.063 186 K HA -0.108 4.212 4.320 0.000 0.000 0.208 186 K C 1.403 177.967 176.600 -0.059 0.000 1.048 186 K CA 1.180 57.417 56.287 -0.083 0.000 0.928 186 K CB -0.047 32.425 32.500 -0.046 0.000 0.713 186 K HN 0.142 nan 8.250 nan 0.000 0.442 187 L N -1.030 120.176 121.223 -0.028 0.000 5.815 187 L HA -0.361 3.979 4.340 0.000 0.000 0.053 187 L C 0.116 177.038 176.870 0.087 0.000 1.954 187 L CA 1.233 56.101 54.840 0.046 0.000 1.859 187 L CB -0.671 41.454 42.059 0.110 0.000 2.528 187 L HN 0.372 nan 8.230 nan 0.000 0.918 188 R N 0.061 120.676 120.500 0.191 0.000 2.797 188 R HA 0.507 4.847 4.340 0.000 0.000 0.274 188 R C -0.768 175.674 176.300 0.237 0.000 1.652 188 R CA 0.149 56.352 56.100 0.172 0.000 1.175 188 R CB 1.311 31.697 30.300 0.143 0.000 1.283 188 R HN 0.576 nan 8.270 nan 0.000 0.513 189 A N 1.355 124.291 122.820 0.193 0.000 2.462 189 A HA 0.540 4.860 4.320 0.000 0.000 0.243 189 A C 1.002 178.656 177.584 0.117 0.000 1.076 189 A CA 0.525 52.675 52.037 0.188 0.000 0.773 189 A CB 0.371 19.459 19.000 0.147 0.000 1.010 189 A HN 0.679 nan 8.150 nan 0.000 0.493 190 G N 0.604 109.456 108.800 0.087 0.000 2.873 190 G HA2 0.194 4.154 3.960 0.000 0.000 0.170 190 G HA3 0.194 4.154 3.960 0.000 0.000 0.170 190 G C 0.875 175.815 174.900 0.067 0.000 1.608 190 G CA -0.061 45.069 45.100 0.049 0.000 1.084 190 G HN 0.723 nan 8.290 nan 0.000 0.563 191 K N 0.045 120.478 120.400 0.055 0.000 2.360 191 K HA -0.050 4.270 4.320 0.000 0.000 0.201 191 K C 2.319 178.971 176.600 0.088 0.000 1.046 191 K CA 0.770 57.100 56.287 0.072 0.000 0.945 191 K CB -0.195 32.331 32.500 0.044 0.000 0.750 191 K HN 0.368 nan 8.250 nan 0.000 0.464 192 G N 1.250 110.098 108.800 0.079 0.000 2.744 192 G HA2 -0.184 3.776 3.960 0.000 0.000 0.211 192 G HA3 -0.184 3.776 3.960 0.000 0.000 0.211 192 G C 1.374 176.339 174.900 0.108 0.000 1.143 192 G CA 0.041 45.192 45.100 0.085 0.000 0.788 192 G HN 0.069 nan 8.290 nan 0.000 0.534 193 K N 0.222 120.691 120.400 0.115 0.000 2.097 193 K HA -0.126 4.195 4.320 0.000 0.000 0.206 193 K C 1.817 178.478 176.600 0.101 0.000 1.049 193 K CA 0.839 57.184 56.287 0.097 0.000 0.933 193 K CB -0.397 32.151 32.500 0.080 0.000 0.717 193 K HN 0.449 nan 8.250 nan 0.000 0.442 194 Y N 0.908 121.236 120.300 0.046 0.000 2.128 194 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 194 Y C 1.820 177.746 175.900 0.044 0.000 1.154 194 Y CA 1.797 59.929 58.100 0.054 0.000 1.149 194 Y CB 0.266 38.772 38.460 0.075 0.000 0.976 194 Y HN 0.032 nan 8.280 nan 0.000 0.505 195 R N 0.086 120.743 120.500 0.262 0.000 2.432 195 R HA 0.131 4.471 4.340 0.000 0.000 0.260 195 R C -0.632 175.725 176.300 0.095 0.000 0.935 195 R CA 0.109 56.308 56.100 0.165 0.000 1.080 195 R CB -0.024 30.332 30.300 0.095 0.000 1.155 195 R HN 0.316 nan 8.270 nan 0.000 0.531 196 N N 0.825 119.578 118.700 0.088 0.000 4.147 196 N HA -0.186 4.554 4.740 0.000 0.000 0.320 196 N C -0.207 175.347 175.510 0.073 0.000 2.196 196 N CA 0.781 53.872 53.050 0.068 0.000 2.953 196 N CB 0.026 38.544 38.487 0.053 0.000 0.303 196 N HN 0.341 nan 8.380 nan 0.000 0.729 197 R N 1.987 122.536 120.500 0.080 0.000 5.266 197 R HA 0.208 4.548 4.340 0.000 0.000 0.074 197 R C 0.890 177.251 176.300 0.101 0.000 0.697 197 R CA 0.960 57.111 56.100 0.086 0.000 1.217 197 R CB 0.579 30.929 30.300 0.083 0.000 1.389 197 R HN 0.797 nan 8.270 nan 0.000 0.392 198 R N -2.114 118.467 120.500 0.136 0.000 5.039 198 R HA 0.002 4.342 4.340 0.000 0.000 0.033 198 R C -1.014 175.442 176.300 0.261 0.000 0.808 198 R CA 0.139 56.327 56.100 0.148 0.000 2.108 198 R CB 0.776 31.136 30.300 0.101 0.000 1.055 198 R HN 0.243 nan 8.270 nan 0.000 0.457 199 W N 1.522 122.830 121.300 0.014 0.000 3.070 199 W HA -0.028 4.632 4.660 0.000 0.000 0.457 199 W C -1.463 175.060 176.519 0.008 0.000 1.790 199 W CA 0.724 58.075 57.345 0.009 0.000 0.462 199 W CB -0.827 28.638 29.460 0.010 0.000 2.861 199 W HN 0.648 nan 8.180 nan 0.000 0.423 200 T N 3.051 117.415 114.554 -0.317 0.000 5.047 200 T HA 0.016 4.366 4.350 0.000 0.000 0.324 200 T C -0.119 174.382 174.700 -0.331 0.000 0.885 200 T CA 0.323 62.151 62.100 -0.454 0.000 0.672 200 T CB -0.388 67.775 68.868 -1.175 0.000 0.762 200 T HN 0.356 nan 8.240 nan 0.000 0.353 201 Q N 0.859 120.543 119.800 -0.194 0.000 2.382 201 Q HA 0.791 5.131 4.340 0.000 0.000 0.229 201 Q C 0.279 176.221 176.000 -0.097 0.000 1.006 201 Q CA -0.608 55.113 55.803 -0.137 0.000 0.916 201 Q CB 0.643 29.327 28.738 -0.090 0.000 1.235 201 Q HN 0.219 nan 8.270 nan 0.000 0.512 202 R N -0.391 120.062 120.500 -0.078 0.000 2.603 202 R HA 0.585 4.925 4.340 0.000 0.000 0.231 202 R C -0.539 175.747 176.300 -0.022 0.000 1.263 202 R CA -0.489 55.578 56.100 -0.056 0.000 1.102 202 R CB 0.683 30.945 30.300 -0.064 0.000 1.527 202 R HN 0.729 nan 8.270 nan 0.000 0.554 203 R N -1.820 118.680 120.500 0.000 0.000 2.893 203 R HA 0.735 5.075 4.340 0.000 0.000 0.223 203 R C 0.070 176.438 176.300 0.112 0.000 1.433 203 R CA -0.168 55.955 56.100 0.039 0.000 1.063 203 R CB 0.600 30.924 30.300 0.039 0.000 1.758 203 R HN 0.762 nan 8.270 nan 0.000 0.524 204 G N -0.666 108.221 108.800 0.145 0.000 3.100 204 G HA2 0.530 4.490 3.960 0.000 0.000 0.174 204 G HA3 0.530 4.490 3.960 0.000 0.000 0.174 204 G C -2.688 172.279 174.900 0.112 0.000 1.136 204 G CA -0.646 44.554 45.100 0.166 0.000 0.881 204 G HN 0.447 nan 8.290 nan 0.000 0.616 205 P HA 0.630 nan 4.420 nan 0.000 0.294 205 P C -1.643 175.522 177.300 -0.225 0.000 1.325 205 P CA -0.698 62.254 63.100 -0.248 0.000 0.978 205 P CB 2.894 34.273 31.700 -0.536 0.000 1.288 206 L N 1.824 122.876 121.223 -0.285 0.000 2.341 206 L HA 0.519 4.859 4.340 0.000 0.000 0.278 206 L C -1.222 175.449 176.870 -0.331 0.000 1.005 206 L CA -0.733 53.954 54.840 -0.254 0.000 0.818 206 L CB 1.758 43.669 42.059 -0.246 0.000 1.259 206 L HN 0.046 nan 8.230 nan 0.000 0.418 207 V N 5.659 125.423 119.914 -0.250 0.000 2.417 207 V HA 0.640 4.760 4.120 0.000 0.000 0.291 207 V C -0.517 175.473 176.094 -0.172 0.000 1.024 207 V CA -0.625 61.542 62.300 -0.221 0.000 0.861 207 V CB 1.780 33.522 31.823 -0.136 0.000 0.985 207 V HN 0.550 nan 8.190 nan 0.000 0.436 208 V N 5.041 124.854 119.914 -0.169 0.000 2.604 208 V HA 0.558 4.678 4.120 0.000 0.000 0.305 208 V C -0.665 175.553 176.094 0.206 0.000 1.043 208 V CA -0.475 61.803 62.300 -0.038 0.000 0.888 208 V CB 1.861 33.571 31.823 -0.189 0.000 0.995 208 V HN 0.786 nan 8.190 nan 0.000 0.429 209 Y N 2.833 123.178 120.300 0.075 0.000 3.334 209 Y HA 0.886 5.436 4.550 0.000 0.000 0.288 209 Y C 0.716 176.685 175.900 0.115 0.000 1.847 209 Y CA -0.142 58.020 58.100 0.103 0.000 0.836 209 Y CB 1.363 39.858 38.460 0.059 0.000 1.351 209 Y HN 0.549 nan 8.280 nan 0.000 0.673 210 A N -0.253 122.417 122.820 -0.250 0.000 1.594 210 A HA 0.240 4.560 4.320 0.000 0.000 0.200 210 A C 1.446 178.849 177.584 -0.302 0.000 1.674 210 A CA 0.623 52.550 52.037 -0.184 0.000 1.272 210 A CB -0.205 18.776 19.000 -0.031 0.000 1.157 210 A HN 0.521 nan 8.150 nan 0.000 0.486 211 E N 1.393 121.271 120.200 -0.537 0.000 2.030 211 E HA -0.033 4.317 4.350 0.000 0.000 0.189 211 E C 0.977 177.434 176.600 -0.239 0.000 0.974 211 E CA 0.564 56.782 56.400 -0.304 0.000 0.807 211 E CB -0.281 29.259 29.700 -0.265 0.000 0.771 211 E HN 0.750 nan 8.360 nan 0.000 0.451 212 D N 1.682 121.905 120.400 -0.295 0.000 2.459 212 D HA -0.334 4.306 4.640 0.000 0.000 0.608 212 D C -0.043 176.194 176.300 -0.105 0.000 0.654 212 D CA 1.176 55.068 54.000 -0.181 0.000 1.507 212 D CB -1.157 39.528 40.800 -0.191 0.000 0.585 212 D HN 0.083 nan 8.370 nan 0.000 0.230 213 N N 0.899 119.556 118.700 -0.072 0.000 2.232 213 N HA 0.227 4.967 4.740 0.000 0.000 0.251 213 N C 0.762 176.260 175.510 -0.020 0.000 1.242 213 N CA 1.125 54.154 53.050 -0.036 0.000 0.837 213 N CB -0.039 38.438 38.487 -0.017 0.000 1.079 213 N HN 0.726 nan 8.380 nan 0.000 0.461 214 G N 3.053 111.853 108.800 0.001 0.000 2.385 214 G HA2 -0.260 3.700 3.960 0.000 0.000 0.294 214 G HA3 -0.260 3.700 3.960 0.000 0.000 0.294 214 G C 0.305 175.227 174.900 0.037 0.000 1.070 214 G CA -0.097 45.021 45.100 0.029 0.000 1.172 214 G HN 0.821 nan 8.290 nan 0.000 0.516 215 I N -2.524 118.058 120.570 0.020 0.000 2.845 215 I HA -0.289 3.881 4.170 0.000 0.000 0.126 215 I C 1.334 177.455 176.117 0.008 0.000 0.896 215 I CA 0.829 62.133 61.300 0.008 0.000 2.782 215 I CB -1.884 36.115 38.000 -0.001 0.000 0.667 215 I HN 0.733 nan 8.210 nan 0.000 0.351 216 V N 0.775 120.697 119.914 0.014 0.000 3.403 216 V HA 0.282 4.402 4.120 0.000 0.000 0.305 216 V C 1.541 177.639 176.094 0.007 0.000 1.060 216 V CA -0.249 62.059 62.300 0.012 0.000 1.053 216 V CB 1.430 33.264 31.823 0.018 0.000 1.198 216 V HN 0.482 nan 8.190 nan 0.000 0.447 217 K N 0.226 120.629 120.400 0.006 0.000 2.097 217 K HA -0.061 4.259 4.320 0.000 0.000 0.206 217 K C 2.040 178.641 176.600 0.002 0.000 1.049 217 K CA 1.762 58.050 56.287 0.003 0.000 0.933 217 K CB -0.575 31.927 32.500 0.003 0.000 0.717 217 K HN 0.905 nan 8.250 nan 0.000 0.442 218 A N 0.643 123.466 122.820 0.005 0.000 1.968 218 A HA -0.028 4.292 4.320 0.000 0.000 0.217 218 A C 1.951 179.536 177.584 0.002 0.000 1.169 218 A CA 0.827 52.866 52.037 0.004 0.000 0.638 218 A CB -0.341 18.662 19.000 0.006 0.000 0.812 218 A HN 0.266 nan 8.150 nan 0.000 0.446 219 L N -0.681 120.544 121.223 0.003 0.000 2.217 219 L HA -0.024 4.316 4.340 0.000 0.000 0.211 219 L C 1.622 178.488 176.870 -0.007 0.000 1.107 219 L CA 0.299 55.139 54.840 0.000 0.000 0.783 219 L CB -0.271 41.793 42.059 0.008 0.000 0.919 219 L HN 0.369 nan 8.230 nan 0.000 0.442 220 R N 1.813 122.310 120.500 -0.006 0.000 2.442 220 R HA 0.089 4.430 4.340 0.000 0.000 0.291 220 R C -0.681 175.613 176.300 -0.009 0.000 1.069 220 R CA 0.078 56.172 56.100 -0.009 0.000 1.022 220 R CB 0.298 30.594 30.300 -0.008 0.000 0.976 220 R HN 0.268 nan 8.270 nan 0.000 0.443 221 N N 1.048 119.741 118.700 -0.013 0.000 5.252 221 N HA -0.149 4.591 4.740 0.000 0.000 0.381 221 N C -1.751 173.749 175.510 -0.016 0.000 1.759 221 N CA 0.572 53.615 53.050 -0.013 0.000 2.541 221 N CB -0.240 38.242 38.487 -0.009 0.000 0.533 221 N HN 0.434 nan 8.380 nan 0.000 0.624 222 V N -0.280 119.624 119.914 -0.018 0.000 2.185 222 V HA -0.011 4.109 4.120 0.000 0.000 0.318 222 V C -2.334 173.745 176.094 -0.026 0.000 1.689 222 V CA -1.010 61.276 62.300 -0.022 0.000 0.770 222 V CB 0.903 32.710 31.823 -0.027 0.000 1.196 222 V HN 0.788 nan 8.190 nan 0.000 0.264 223 P HA 0.291 nan 4.420 nan 0.000 0.264 223 P C 0.803 178.085 177.300 -0.030 0.000 1.537 223 P CA 1.331 64.413 63.100 -0.031 0.000 1.189 223 P CB -0.134 31.542 31.700 -0.041 0.000 1.687 224 G N 1.625 110.410 108.800 -0.024 0.000 2.143 224 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 224 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 224 G C 0.104 174.988 174.900 -0.026 0.000 0.991 224 G CA -0.061 45.028 45.100 -0.018 0.000 0.689 224 G HN 0.589 nan 8.290 nan 0.000 0.522 225 V N -0.035 119.854 119.914 -0.042 0.000 2.924 225 V HA 0.589 4.709 4.120 0.000 0.000 0.305 225 V C 0.500 176.560 176.094 -0.056 0.000 1.073 225 V CA 0.140 62.402 62.300 -0.063 0.000 1.098 225 V CB 1.457 33.237 31.823 -0.071 0.000 1.000 225 V HN 0.413 nan 8.190 nan 0.000 0.484 226 E N 2.211 122.367 120.200 -0.073 0.000 2.317 226 E HA 0.589 4.939 4.350 0.000 0.000 0.270 226 E C -1.303 175.250 176.600 -0.079 0.000 0.885 226 E CA -0.642 55.721 56.400 -0.063 0.000 0.760 226 E CB 2.370 32.035 29.700 -0.057 0.000 1.227 226 E HN 0.708 nan 8.360 nan 0.000 0.434 227 T N 0.846 115.365 114.554 -0.058 0.000 2.876 227 T HA 0.800 5.150 4.350 0.000 0.000 0.289 227 T C -1.029 173.647 174.700 -0.040 0.000 1.014 227 T CA -0.644 61.426 62.100 -0.050 0.000 0.986 227 T CB 1.641 70.493 68.868 -0.027 0.000 1.021 227 T HN 0.569 nan 8.240 nan 0.000 0.458 228 A N 2.526 125.325 122.820 -0.035 0.000 2.557 228 A HA 0.840 5.160 4.320 0.000 0.000 0.292 228 A C -1.486 176.106 177.584 0.014 0.000 1.139 228 A CA -0.853 51.170 52.037 -0.022 0.000 0.665 228 A CB 1.505 20.474 19.000 -0.051 0.000 1.285 228 A HN 0.675 nan 8.150 nan 0.000 0.433 229 N N -0.816 117.904 118.700 0.033 0.000 2.321 229 N HA 0.424 5.164 4.740 0.000 0.000 0.290 229 N C 0.879 176.454 175.510 0.110 0.000 1.212 229 N CA 0.226 53.312 53.050 0.059 0.000 0.767 229 N CB 2.283 40.780 38.487 0.016 0.000 1.494 229 N HN 0.844 nan 8.380 nan 0.000 0.479 230 V N -0.027 119.979 119.914 0.155 0.000 2.667 230 V HA 0.060 4.180 4.120 0.000 0.000 0.252 230 V C 2.038 178.200 176.094 0.113 0.000 1.065 230 V CA 1.683 64.101 62.300 0.197 0.000 1.083 230 V CB -1.036 30.915 31.823 0.213 0.000 0.692 230 V HN 0.651 nan 8.190 nan 0.000 0.468 231 A N 1.516 124.373 122.820 0.061 0.000 1.898 231 A HA 0.088 4.408 4.320 0.000 0.000 0.216 231 A C 1.584 179.188 177.584 0.033 0.000 1.181 231 A CA 1.472 53.529 52.037 0.033 0.000 0.620 231 A CB -0.571 18.433 19.000 0.008 0.000 0.819 231 A HN 1.014 nan 8.150 nan 0.000 0.442 232 S N -0.475 115.245 115.700 0.033 0.000 2.707 232 S HA 0.689 5.159 4.470 0.000 0.000 0.303 232 S C -0.669 173.950 174.600 0.031 0.000 1.132 232 S CA -0.424 57.791 58.200 0.025 0.000 1.046 232 S CB 0.784 63.989 63.200 0.009 0.000 1.004 232 S HN 1.074 nan 8.310 nan 0.000 0.483 233 L N 0.215 121.460 121.223 0.036 0.000 2.892 233 L HA 0.856 5.196 4.340 0.000 0.000 0.269 233 L C -1.882 175.007 176.870 0.031 0.000 1.058 233 L CA -1.216 53.644 54.840 0.033 0.000 0.923 233 L CB 1.624 43.714 42.059 0.051 0.000 1.518 233 L HN 0.768 nan 8.230 nan 0.000 0.402 234 N N -0.994 117.720 118.700 0.025 0.000 3.020 234 N HA 0.416 5.156 4.740 0.000 0.000 0.248 234 N C -0.441 175.091 175.510 0.036 0.000 1.480 234 N CA -1.016 52.048 53.050 0.023 0.000 0.874 234 N CB 1.469 39.957 38.487 0.003 0.000 1.433 234 N HN 0.745 nan 8.380 nan 0.000 0.530 235 L N -0.022 121.233 121.223 0.054 0.000 2.395 235 L HA 0.126 4.466 4.340 0.000 0.000 0.218 235 L C 1.022 177.986 176.870 0.156 0.000 1.130 235 L CA 0.537 55.432 54.840 0.092 0.000 0.826 235 L CB -0.385 41.746 42.059 0.121 0.000 0.941 235 L HN 0.542 nan 8.230 nan 0.000 0.451 236 L N -1.089 120.230 121.223 0.159 0.000 2.093 236 L HA -0.188 4.152 4.340 0.000 0.000 0.208 236 L C 2.444 179.371 176.870 0.095 0.000 1.085 236 L CA 1.541 56.515 54.840 0.223 0.000 0.755 236 L CB -0.617 41.512 42.059 0.116 0.000 0.904 236 L HN 0.217 nan 8.230 nan 0.000 0.435 237 Q N -0.940 118.883 119.800 0.037 0.000 2.096 237 Q HA -0.085 4.255 4.340 0.000 0.000 0.197 237 Q C 2.166 178.151 176.000 -0.024 0.000 0.964 237 Q CA 0.908 56.708 55.803 -0.006 0.000 0.838 237 Q CB -0.097 28.626 28.738 -0.026 0.000 0.906 237 Q HN 0.296 nan 8.270 nan 0.000 0.444 238 L N -0.613 120.604 121.223 -0.010 0.000 2.179 238 L HA 0.046 4.387 4.340 0.000 0.000 0.208 238 L C 0.486 177.343 176.870 -0.022 0.000 1.096 238 L CA 0.917 55.746 54.840 -0.019 0.000 0.779 238 L CB 0.211 42.276 42.059 0.011 0.000 0.922 238 L HN 0.056 nan 8.230 nan 0.000 0.443 239 A N -0.601 122.191 122.820 -0.046 0.000 2.969 239 A HA 0.494 4.814 4.320 0.000 0.000 0.303 239 A C -2.615 174.817 177.584 -0.254 0.000 1.198 239 A CA -0.811 51.154 52.037 -0.120 0.000 0.819 239 A CB -0.096 18.823 19.000 -0.134 0.000 1.385 239 A HN -0.152 nan 8.150 nan 0.000 0.479 240 P HA 0.279 nan 4.420 nan 0.000 0.262 240 P C 1.165 178.083 177.300 -0.636 0.000 1.199 240 P CA 2.116 65.063 63.100 -0.255 0.000 0.763 240 P CB 0.741 32.390 31.700 -0.085 0.000 0.790 241 G N 3.788 111.888 108.800 -1.166 0.000 2.175 241 G HA2 -0.101 3.859 3.960 0.000 0.000 0.244 241 G HA3 -0.101 3.859 3.960 0.000 0.000 0.244 241 G C 0.625 174.602 174.900 -1.538 0.000 0.982 241 G CA 0.206 44.532 45.100 -1.291 0.000 0.641 241 G HN 0.986 nan 8.290 nan 0.000 0.527 242 A N -0.823 121.138 122.820 -1.431 0.000 3.141 242 A HA -0.142 4.178 4.320 0.000 0.000 0.242 242 A C 0.461 177.772 177.584 -0.455 0.000 1.313 242 A CA 1.633 53.140 52.037 -0.883 0.000 1.060 242 A CB -2.496 15.942 19.000 -0.937 0.000 1.153 242 A HN 2.176 nan 8.150 nan 0.000 0.847 243 H N 0.375 119.303 119.070 -0.237 0.000 2.556 243 H HA 0.520 5.076 4.556 0.000 0.000 0.240 243 H C 0.690 175.962 175.328 -0.094 0.000 1.543 243 H CA -0.212 55.765 56.048 -0.118 0.000 1.287 243 H CB -0.978 28.721 29.762 -0.105 0.000 1.529 243 H HN 0.841 nan 8.280 nan 0.000 0.553 244 L N -0.471 120.738 121.223 -0.023 0.000 2.677 244 L HA 0.102 4.442 4.340 0.000 0.000 0.320 244 L C 0.994 177.883 176.870 0.032 0.000 1.275 244 L CA 1.084 55.919 54.840 -0.007 0.000 0.854 244 L CB -0.016 42.049 42.059 0.010 0.000 1.086 244 L HN 0.757 nan 8.230 nan 0.000 0.533 245 G N 0.619 109.448 108.800 0.049 0.000 2.392 245 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 245 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 245 G C 0.169 175.170 174.900 0.169 0.000 1.097 245 G CA 0.040 45.194 45.100 0.090 0.000 0.840 245 G HN 1.006 nan 8.290 nan 0.000 0.492 246 R N -0.699 119.898 120.500 0.163 0.000 2.643 246 R HA 0.388 4.728 4.340 0.000 0.000 0.270 246 R C 0.139 176.567 176.300 0.213 0.000 1.061 246 R CA -0.667 55.594 56.100 0.268 0.000 1.107 246 R CB 0.142 30.532 30.300 0.151 0.000 0.999 246 R HN 0.191 nan 8.270 nan 0.000 0.460 247 F N 5.022 124.847 119.950 -0.207 0.000 2.494 247 F HA 0.162 4.689 4.527 0.000 0.000 0.369 247 F C -0.774 174.896 175.800 -0.217 0.000 1.098 247 F CA -0.281 57.505 58.000 -0.357 0.000 1.154 247 F CB 0.196 38.715 39.000 -0.801 0.000 1.103 247 F HN 0.045 nan 8.300 nan 0.000 0.549 248 V N 7.811 127.690 119.914 -0.059 0.000 2.680 248 V HA 0.506 4.626 4.120 0.000 0.000 0.309 248 V C 0.014 175.899 176.094 -0.350 0.000 1.052 248 V CA -0.929 61.199 62.300 -0.287 0.000 0.908 248 V CB 2.242 33.916 31.823 -0.248 0.000 1.001 248 V HN 0.491 nan 8.190 nan 0.000 0.431 249 I N 2.361 122.618 120.570 -0.521 0.000 2.545 249 I HA 0.556 4.726 4.170 0.000 0.000 0.292 249 I C -1.057 174.778 176.117 -0.469 0.000 1.040 249 I CA -0.302 60.780 61.300 -0.364 0.000 1.068 249 I CB 2.187 39.979 38.000 -0.345 0.000 1.251 249 I HN 0.602 nan 8.210 nan 0.000 0.424 250 W N 2.686 123.995 121.300 0.014 0.000 3.207 250 W HA 0.685 5.345 4.660 0.000 0.000 0.326 250 W C -0.400 176.131 176.519 0.020 0.000 1.190 250 W CA -0.327 57.054 57.345 0.060 0.000 1.011 250 W CB 1.425 30.956 29.460 0.120 0.000 1.511 250 W HN 0.186 nan 8.180 nan 0.000 0.606 251 T N 0.310 115.056 114.554 0.321 0.000 2.901 251 T HA 0.263 4.613 4.350 0.000 0.000 0.293 251 T C -0.608 174.173 174.700 0.136 0.000 1.084 251 T CA -0.889 61.257 62.100 0.076 0.000 1.008 251 T CB 2.048 70.801 68.868 -0.191 0.000 1.170 251 T HN 0.123 nan 8.240 nan 0.000 0.509 252 E N 0.143 120.357 120.200 0.023 0.000 2.410 252 E HA 0.448 4.799 4.350 0.000 0.000 0.255 252 E C 1.018 177.727 176.600 0.181 0.000 1.194 252 E CA 0.895 57.341 56.400 0.077 0.000 0.955 252 E CB 0.760 30.478 29.700 0.029 0.000 0.988 252 E HN 0.911 nan 8.360 nan 0.000 0.461 253 A N 0.322 123.253 122.820 0.185 0.000 3.797 253 A HA -0.290 4.030 4.320 0.000 0.000 0.251 253 A C 1.666 179.344 177.584 0.156 0.000 0.963 253 A CA 1.709 53.864 52.037 0.198 0.000 1.494 253 A CB -2.143 17.032 19.000 0.293 0.000 0.978 253 A HN 0.688 nan 8.150 nan 0.000 0.821 254 A N -1.065 121.867 122.820 0.187 0.000 1.930 254 A HA 0.210 4.530 4.320 0.000 0.000 0.217 254 A C 1.828 179.431 177.584 0.030 0.000 1.175 254 A CA 2.096 54.222 52.037 0.148 0.000 0.627 254 A CB -0.668 18.462 19.000 0.216 0.000 0.815 254 A HN 1.778 nan 8.150 nan 0.000 0.443 255 F N 0.847 120.746 119.950 -0.085 0.000 2.075 255 F HA -0.134 4.393 4.527 0.000 0.000 0.297 255 F C 2.503 178.260 175.800 -0.071 0.000 1.113 255 F CA 2.435 60.350 58.000 -0.141 0.000 1.218 255 F CB -0.934 37.964 39.000 -0.169 0.000 0.984 255 F HN 0.192 nan 8.300 nan 0.000 0.472 256 T N -0.511 113.724 114.554 -0.533 0.000 2.857 256 T HA -0.172 4.178 4.350 0.000 0.000 0.266 256 T C 2.120 176.611 174.700 -0.348 0.000 1.048 256 T CA 1.703 63.448 62.100 -0.591 0.000 1.139 256 T CB -0.405 68.334 68.868 -0.215 0.000 0.874 256 T HN 0.368 nan 8.240 nan 0.000 0.455 257 K N -0.184 120.105 120.400 -0.185 0.000 2.097 257 K HA 0.012 4.332 4.320 0.000 0.000 0.205 257 K C 2.127 178.665 176.600 -0.104 0.000 1.050 257 K CA 1.011 57.237 56.287 -0.102 0.000 0.938 257 K CB -0.296 32.185 32.500 -0.032 0.000 0.718 257 K HN 0.273 nan 8.250 nan 0.000 0.442 258 L N 1.292 122.438 121.223 -0.127 0.000 2.093 258 L HA -0.108 4.232 4.340 0.000 0.000 0.208 258 L C 1.485 178.276 176.870 -0.132 0.000 1.085 258 L CA 1.897 56.685 54.840 -0.088 0.000 0.755 258 L CB -0.512 41.517 42.059 -0.050 0.000 0.904 258 L HN 0.172 nan 8.230 nan 0.000 0.435 259 D N -1.036 119.191 120.400 -0.288 0.000 2.144 259 D HA -0.150 4.490 4.640 0.000 0.000 0.199 259 D C 0.954 177.167 176.300 -0.145 0.000 0.984 259 D CA 0.772 54.599 54.000 -0.288 0.000 0.834 259 D CB 0.095 40.539 40.800 -0.594 0.000 0.955 259 D HN 0.214 nan 8.370 nan 0.000 0.465 260 Q N 0.201 119.925 119.800 -0.127 0.000 2.278 260 Q HA 0.433 4.773 4.340 0.000 0.000 0.257 260 Q C -0.837 175.157 176.000 -0.010 0.000 0.928 260 Q CA -0.530 55.237 55.803 -0.059 0.000 0.932 260 Q CB 1.469 30.170 28.738 -0.063 0.000 1.221 260 Q HN 0.085 nan 8.270 nan 0.000 0.434 261 V N 0.651 120.590 119.914 0.041 0.000 3.242 261 V HA 0.811 4.931 4.120 0.000 0.000 0.298 261 V C -1.700 174.515 176.094 0.202 0.000 1.352 261 V CA -1.099 61.250 62.300 0.081 0.000 1.052 261 V CB 2.432 34.285 31.823 0.050 0.000 1.101 261 V HN 0.892 nan 8.190 nan 0.000 0.446 262 W N 1.790 123.070 121.300 -0.032 0.000 4.661 262 W HA 0.508 5.168 4.660 0.000 0.000 0.239 262 W C 0.308 176.809 176.519 -0.031 0.000 1.360 262 W CA 1.103 58.430 57.345 -0.029 0.000 1.538 262 W CB 0.009 29.453 29.460 -0.026 0.000 0.961 262 W HN 2.296 nan 8.180 nan 0.000 0.476 263 G N 3.053 111.587 108.800 -0.443 0.000 2.582 263 G HA2 0.312 4.272 3.960 0.000 0.000 0.300 263 G HA3 0.312 4.272 3.960 0.000 0.000 0.300 263 G C 0.039 174.818 174.900 -0.202 0.000 1.300 263 G CA 1.243 46.160 45.100 -0.305 0.000 0.959 263 G HN 2.376 nan 8.290 nan 0.000 0.548 264 S N -1.585 114.068 115.700 -0.078 0.000 2.720 264 S HA 0.537 5.007 4.470 0.000 0.000 0.318 264 S C -1.259 173.311 174.600 -0.048 0.000 0.872 264 S CA 0.409 58.609 58.200 -0.001 0.000 0.794 264 S CB 1.800 65.016 63.200 0.026 0.000 1.009 264 S HN 2.052 nan 8.310 nan 0.000 0.491 265 E N 0.136 120.324 120.200 -0.019 0.000 3.097 265 E HA 0.663 5.013 4.350 0.000 0.000 0.325 265 E C -1.190 175.423 176.600 0.021 0.000 1.093 265 E CA 0.221 56.595 56.400 -0.043 0.000 0.893 265 E CB 1.651 31.256 29.700 -0.158 0.000 1.209 265 E HN 0.934 nan 8.360 nan 0.000 0.462 266 T N 1.029 115.621 114.554 0.063 0.000 2.739 266 T HA 0.505 4.855 4.350 0.000 0.000 0.303 266 T C -1.461 173.297 174.700 0.097 0.000 1.389 266 T CA -0.202 61.943 62.100 0.075 0.000 1.001 266 T CB 1.190 70.098 68.868 0.067 0.000 1.436 266 T HN 0.365 nan 8.240 nan 0.000 0.500 267 V N 1.971 121.939 119.914 0.089 0.000 2.583 267 V HA 0.817 4.937 4.120 0.000 0.000 0.287 267 V C -0.042 176.099 176.094 0.078 0.000 1.051 267 V CA 0.748 63.101 62.300 0.089 0.000 1.010 267 V CB 0.272 32.147 31.823 0.087 0.000 0.988 267 V HN 1.199 nan 8.190 nan 0.000 0.478 268 A N 4.774 127.639 122.820 0.075 0.000 2.608 268 A HA 0.848 5.168 4.320 0.000 0.000 0.292 268 A C -0.711 176.902 177.584 0.049 0.000 1.066 268 A CA 0.064 52.136 52.037 0.058 0.000 0.676 268 A CB 1.974 21.008 19.000 0.057 0.000 1.277 268 A HN 1.256 nan 8.150 nan 0.000 0.413 269 S N 0.000 115.722 115.700 0.037 0.000 2.498 269 S HA 0.000 4.470 4.470 0.000 0.000 0.327 269 S CA 0.000 58.217 58.200 0.029 0.000 1.107 269 S CB 0.000 63.219 63.200 0.032 0.000 0.593 269 S HN 0.000 nan 8.310 nan 0.000 0.517