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 3fi0_1_M DATA FIRST_RESID 2 DATA SEQUENCE KTIFSGIQXX XXXTIGNYIG ALRQFVELQH EYNCYFCIVD QHAITVWQDP DATA SEQUENCE HELRQNIRRL AALYLAVGID PTQATLFIQS EVPAHAQAAW XLQCIVYIGE DATA SEQUENCE LERXTQXXXX XXXXXXVSAG LLTYPPLXAA DILLYNTDIV PVGEDQKQHI DATA SEQUENCE ELTRDLAERF NKRYGELFTI PEARIPKVGA RIXSLVDPTK KXSKSDPNPK DATA SEQUENCE AYITLLDDAK TIEKKIKSXX XXSEGTIRYX XXXXXGISNL LNIYSTLSGQ DATA SEQUENCE SIEELERQYE GKGYGVFKAD LAQVVIETLR PIQERYHHWX ESEELDRVLD DATA SEQUENCE EGAEKANRVA SEXVRKXEQA XGLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.787 176.600 0.311 0.000 0.988 2 K CA 0.000 56.464 56.287 0.296 0.000 0.838 2 K CB 0.000 32.788 32.500 0.480 0.000 1.064 3 T N 3.222 117.911 114.554 0.224 0.000 2.795 3 T HA 0.564 4.914 4.350 -0.000 0.000 0.282 3 T C -0.046 174.748 174.700 0.157 0.000 0.980 3 T CA -0.485 61.749 62.100 0.224 0.000 1.012 3 T CB 0.534 69.558 68.868 0.260 0.000 0.936 3 T HN 0.276 nan 8.240 nan 0.000 0.457 4 I N 3.109 123.758 120.570 0.132 0.000 2.465 4 I HA 0.479 4.649 4.170 -0.000 0.000 0.291 4 I C -1.057 175.100 176.117 0.067 0.000 1.014 4 I CA -0.883 60.441 61.300 0.040 0.000 1.093 4 I CB 1.718 39.683 38.000 -0.058 0.000 1.267 4 I HN 0.532 nan 8.210 nan 0.000 0.431 5 F N 5.061 124.981 119.950 -0.050 0.000 2.467 5 F HA 0.495 5.021 4.527 -0.000 0.000 0.336 5 F C -0.035 175.667 175.800 -0.163 0.000 1.123 5 F CA -0.277 57.674 58.000 -0.081 0.000 0.964 5 F CB 1.692 40.697 39.000 0.008 0.000 1.136 5 F HN 0.362 nan 8.300 nan 0.000 0.447 6 S N 4.154 119.398 115.700 -0.760 0.000 2.552 6 S HA 0.717 5.187 4.470 -0.000 0.000 0.314 6 S C -0.363 173.898 174.600 -0.564 0.000 1.099 6 S CA -0.424 57.474 58.200 -0.502 0.000 1.070 6 S CB 0.812 63.662 63.200 -0.583 0.000 0.998 6 S HN 1.010 nan 8.310 nan 0.000 0.474 7 G N 4.691 113.383 108.800 -0.181 0.000 2.322 7 G HA2 0.589 4.549 3.960 -0.000 0.000 0.309 7 G HA3 0.589 4.549 3.960 -0.000 0.000 0.309 7 G C -0.406 174.406 174.900 -0.147 0.000 1.121 7 G CA -0.617 44.414 45.100 -0.115 0.000 0.886 7 G HN 0.761 nan 8.290 nan 0.000 0.447 8 I N 1.757 122.222 120.570 -0.176 0.000 2.406 8 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 8 I C -0.090 175.976 176.117 -0.086 0.000 0.999 8 I CA -0.904 60.335 61.300 -0.102 0.000 1.124 8 I CB 1.697 39.657 38.000 -0.067 0.000 1.289 8 I HN 0.292 nan 8.210 nan 0.000 0.441 16 I N -0.271 120.333 120.570 0.056 0.000 3.251 16 I HA 0.299 4.469 4.170 -0.000 0.000 0.277 16 I C 1.835 178.031 176.117 0.132 0.000 1.268 16 I CA 1.438 62.802 61.300 0.106 0.000 1.449 16 I CB -0.989 37.052 38.000 0.068 0.000 1.083 16 I HN 0.827 nan 8.210 nan 0.000 0.464 17 G N 1.737 110.590 108.800 0.088 0.000 2.408 17 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.217 17 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.217 17 G C 1.398 176.336 174.900 0.064 0.000 1.150 17 G CA 1.003 46.146 45.100 0.072 0.000 0.776 17 G HN 0.533 nan 8.290 nan 0.000 0.542 18 N N -1.058 117.678 118.700 0.059 0.000 2.084 18 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 18 N C 1.955 177.522 175.510 0.094 0.000 1.030 18 N CA 1.182 54.269 53.050 0.062 0.000 0.849 18 N CB -0.241 38.265 38.487 0.031 0.000 1.012 18 N HN 0.350 nan 8.380 nan 0.000 0.423 19 Y N 1.491 121.778 120.300 -0.022 0.000 2.145 19 Y HA -0.115 4.435 4.550 -0.000 0.000 0.286 19 Y C 1.889 177.796 175.900 0.012 0.000 1.145 19 Y CA 1.458 59.544 58.100 -0.023 0.000 1.148 19 Y CB -0.296 38.133 38.460 -0.051 0.000 0.981 19 Y HN 0.131 nan 8.280 nan 0.000 0.507 20 I N -0.376 120.180 120.570 -0.023 0.000 2.286 20 I HA -0.237 3.932 4.170 -0.000 0.000 0.248 20 I C 2.549 178.617 176.117 -0.082 0.000 1.115 20 I CA 1.335 62.578 61.300 -0.094 0.000 1.392 20 I CB -1.156 36.854 38.000 0.015 0.000 1.065 20 I HN 0.387 nan 8.210 nan 0.000 0.418 21 G N 0.426 109.215 108.800 -0.018 0.000 2.424 21 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.214 21 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.214 21 G C 1.692 176.599 174.900 0.012 0.000 1.202 21 G CA 0.945 46.050 45.100 0.007 0.000 0.793 21 G HN 0.488 nan 8.290 nan 0.000 0.534 22 A N -0.925 121.937 122.820 0.070 0.000 1.999 22 A HA 0.526 4.846 4.320 -0.000 0.000 0.200 22 A C 2.189 179.954 177.584 0.302 0.000 1.363 22 A CA 0.147 52.319 52.037 0.225 0.000 0.844 22 A CB 0.051 19.252 19.000 0.335 0.000 0.954 22 A HN 0.239 nan 8.150 nan 0.000 0.481 23 L N -0.927 120.383 121.223 0.144 0.000 2.298 23 L HA 0.160 4.500 4.340 -0.000 0.000 0.209 23 L C 2.471 179.306 176.870 -0.058 0.000 1.084 23 L CA 0.599 55.550 54.840 0.185 0.000 0.816 23 L CB -0.136 42.012 42.059 0.149 0.000 0.967 23 L HN 0.415 nan 8.230 nan 0.000 0.460 24 R N 0.728 120.939 120.500 -0.480 0.000 2.280 24 R HA -0.146 4.194 4.340 -0.000 0.000 0.207 24 R C 2.041 178.210 176.300 -0.218 0.000 1.043 24 R CA 1.094 56.818 56.100 -0.626 0.000 1.006 24 R CB 0.174 29.917 30.300 -0.929 0.000 0.885 24 R HN 0.559 nan 8.270 nan 0.000 0.467 25 Q N -1.569 118.140 119.800 -0.152 0.000 2.390 25 Q HA -0.007 4.333 4.340 -0.000 0.000 0.216 25 Q C 1.273 177.231 176.000 -0.070 0.000 0.916 25 Q CA 0.223 55.943 55.803 -0.139 0.000 0.911 25 Q CB -0.262 28.328 28.738 -0.247 0.000 1.035 25 Q HN 0.212 nan 8.270 nan 0.000 0.541 26 F N 2.108 122.091 119.950 0.055 0.000 2.365 26 F HA -0.105 4.421 4.527 -0.000 0.000 0.300 26 F C 2.239 178.080 175.800 0.068 0.000 1.090 26 F CA 0.601 58.673 58.000 0.120 0.000 1.408 26 F CB -0.254 38.866 39.000 0.200 0.000 1.060 26 F HN -0.124 nan 8.300 nan 0.000 0.534 27 V N 0.025 120.055 119.914 0.194 0.000 2.277 27 V HA -0.341 3.779 4.120 -0.000 0.000 0.255 27 V C 1.797 177.980 176.094 0.147 0.000 1.074 27 V CA 2.438 64.816 62.300 0.130 0.000 1.058 27 V CB -0.660 31.235 31.823 0.121 0.000 0.656 27 V HN 0.267 nan 8.190 nan 0.000 0.449 28 E N -1.044 119.272 120.200 0.193 0.000 2.489 28 E HA 0.239 4.589 4.350 -0.000 0.000 0.204 28 E C 1.813 178.571 176.600 0.263 0.000 1.006 28 E CA -0.049 56.571 56.400 0.367 0.000 0.936 28 E CB 0.113 29.946 29.700 0.220 0.000 1.002 28 E HN 0.464 nan 8.360 nan 0.000 0.488 29 L N 1.305 122.633 121.223 0.174 0.000 2.240 29 L HA -0.126 4.213 4.340 -0.000 0.000 0.211 29 L C 2.344 179.395 176.870 0.302 0.000 1.106 29 L CA 1.019 55.988 54.840 0.215 0.000 0.793 29 L CB -0.463 41.615 42.059 0.032 0.000 0.927 29 L HN 0.251 nan 8.230 nan 0.000 0.446 30 Q N -0.828 119.104 119.800 0.220 0.000 2.234 30 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 30 Q C 1.731 177.730 176.000 -0.001 0.000 0.980 30 Q CA 1.418 57.280 55.803 0.098 0.000 0.869 30 Q CB -0.439 28.285 28.738 -0.024 0.000 0.912 30 Q HN 0.572 nan 8.270 nan 0.000 0.436 31 H N 0.543 119.678 119.070 0.108 0.000 2.428 31 H HA -0.012 4.543 4.556 -0.000 0.000 0.296 31 H C 1.377 176.703 175.328 -0.003 0.000 1.062 31 H CA 1.699 57.775 56.048 0.046 0.000 1.350 31 H CB 0.336 30.117 29.762 0.031 0.000 1.403 31 H HN 0.551 nan 8.280 nan 0.000 0.533 32 E N -0.819 119.424 120.200 0.072 0.000 2.476 32 E HA 0.060 4.409 4.350 -0.000 0.000 0.199 32 E C -0.648 175.739 176.600 -0.355 0.000 1.021 32 E CA -0.081 56.216 56.400 -0.171 0.000 0.907 32 E CB 0.514 30.038 29.700 -0.293 0.000 0.974 32 E HN 0.232 nan 8.360 nan 0.000 0.489 33 Y N 0.024 120.368 120.300 0.072 0.000 2.512 33 Y HA 0.271 4.821 4.550 -0.000 0.000 0.348 33 Y C -0.313 175.607 175.900 0.033 0.000 0.990 33 Y CA -1.305 56.833 58.100 0.064 0.000 1.033 33 Y CB 1.551 40.064 38.460 0.088 0.000 1.259 33 Y HN -0.139 nan 8.280 nan 0.000 0.461 34 N N 2.358 121.185 118.700 0.213 0.000 2.400 34 N HA 0.154 4.894 4.740 -0.000 0.000 0.267 34 N C -1.350 174.157 175.510 -0.005 0.000 1.208 34 N CA -0.075 53.020 53.050 0.075 0.000 0.951 34 N CB 0.198 38.748 38.487 0.104 0.000 1.227 34 N HN 0.452 nan 8.380 nan 0.000 0.488 35 C N 3.724 122.928 119.300 -0.160 0.000 2.358 35 C HA 0.413 4.873 4.460 -0.000 0.000 0.342 35 C C -0.596 173.953 174.990 -0.736 0.000 1.234 35 C CA -0.498 58.313 59.018 -0.346 0.000 1.969 35 C CB -0.412 27.215 27.740 -0.190 0.000 2.346 35 C HN 0.599 nan 8.230 nan 0.000 0.525 36 Y N 1.255 121.134 120.300 -0.703 0.000 2.350 36 Y HA 0.534 5.084 4.550 -0.000 0.000 0.338 36 Y C -0.292 174.821 175.900 -1.311 0.000 0.961 36 Y CA -0.606 57.063 58.100 -0.717 0.000 1.100 36 Y CB 0.968 39.129 38.460 -0.499 0.000 1.179 36 Y HN 0.586 nan 8.280 nan 0.000 0.454 37 F N 2.600 122.292 119.950 -0.429 0.000 2.564 37 F HA 0.320 4.847 4.527 -0.000 0.000 0.361 37 F C -0.197 175.140 175.800 -0.772 0.000 1.161 37 F CA -0.781 56.813 58.000 -0.677 0.000 1.198 37 F CB 0.769 39.344 39.000 -0.709 0.000 1.424 37 F HN 0.405 nan 8.300 nan 0.000 0.517 38 C N 5.096 123.850 119.300 -0.911 0.000 2.415 38 C HA 0.506 4.966 4.460 -0.000 0.000 0.369 38 C C 0.658 175.297 174.990 -0.585 0.000 1.279 38 C CA -0.640 57.710 59.018 -1.113 0.000 1.886 38 C CB -0.791 26.500 27.740 -0.748 0.000 2.468 38 C HN 0.653 nan 8.230 nan 0.000 0.553 39 I N 7.854 128.127 120.570 -0.495 0.000 2.278 39 I HA 0.081 4.251 4.170 -0.000 0.000 0.296 39 I C 0.750 176.743 176.117 -0.206 0.000 1.121 39 I CA -0.074 61.067 61.300 -0.266 0.000 1.267 39 I CB 0.644 38.533 38.000 -0.186 0.000 1.447 39 I HN 0.663 nan 8.210 nan 0.000 0.509 40 V N 3.726 123.548 119.914 -0.153 0.000 2.180 40 V HA 0.016 4.136 4.120 -0.000 0.000 0.238 40 V C 1.199 177.290 176.094 -0.006 0.000 1.337 40 V CA -0.223 62.044 62.300 -0.056 0.000 1.338 40 V CB -0.517 31.288 31.823 -0.030 0.000 1.431 40 V HN 0.753 nan 8.190 nan 0.000 0.498 41 D N 2.387 122.766 120.400 -0.035 0.000 2.277 41 D HA -0.191 4.449 4.640 -0.000 0.000 0.208 41 D C 1.620 177.910 176.300 -0.016 0.000 0.962 41 D CA 1.013 54.997 54.000 -0.026 0.000 0.865 41 D CB 0.068 40.846 40.800 -0.036 0.000 0.939 41 D HN 0.666 nan 8.370 nan 0.000 0.510 42 Q N -0.777 119.012 119.800 -0.018 0.000 2.311 42 Q HA -0.056 4.284 4.340 -0.000 0.000 0.203 42 Q C 1.431 177.377 176.000 -0.090 0.000 0.954 42 Q CA 0.725 56.494 55.803 -0.057 0.000 0.885 42 Q CB -0.041 28.648 28.738 -0.082 0.000 0.963 42 Q HN 0.522 nan 8.270 nan 0.000 0.471 43 H N -0.352 118.685 119.070 -0.055 0.000 2.415 43 H HA 0.093 4.649 4.556 -0.000 0.000 0.297 43 H C 1.995 177.265 175.328 -0.097 0.000 1.048 43 H CA 0.975 56.978 56.048 -0.075 0.000 1.365 43 H CB 0.146 29.848 29.762 -0.101 0.000 1.421 43 H HN 0.269 nan 8.280 nan 0.000 0.533 44 A N 1.205 124.050 122.820 0.042 0.000 1.948 44 A HA -0.183 4.136 4.320 -0.000 0.000 0.220 44 A C 2.082 179.655 177.584 -0.020 0.000 1.177 44 A CA 1.878 53.912 52.037 -0.006 0.000 0.636 44 A CB -1.010 17.981 19.000 -0.015 0.000 0.815 44 A HN 0.588 nan 8.150 nan 0.000 0.449 45 I N -1.674 118.877 120.570 -0.031 0.000 3.444 45 I HA 0.007 4.177 4.170 -0.000 0.000 0.287 45 I C 1.638 177.733 176.117 -0.037 0.000 1.302 45 I CA 1.210 62.481 61.300 -0.048 0.000 1.368 45 I CB -0.788 37.171 38.000 -0.068 0.000 1.048 45 I HN 0.221 nan 8.210 nan 0.000 0.487 46 T N -0.496 114.045 114.554 -0.023 0.000 3.163 46 T HA 0.202 4.552 4.350 -0.000 0.000 0.260 46 T C 0.591 175.304 174.700 0.022 0.000 1.156 46 T CA 0.382 62.483 62.100 0.000 0.000 1.072 46 T CB -1.090 67.775 68.868 -0.006 0.000 0.937 46 T HN 0.373 nan 8.240 nan 0.000 0.528 47 V N -4.984 114.944 119.914 0.023 0.000 3.147 47 V HA 0.518 4.638 4.120 -0.000 0.000 0.306 47 V C -0.414 175.739 176.094 0.099 0.000 1.209 47 V CA -2.261 60.087 62.300 0.081 0.000 1.023 47 V CB 1.299 33.166 31.823 0.073 0.000 1.059 47 V HN 0.335 nan 8.190 nan 0.000 0.435 48 W N 2.646 123.945 121.300 -0.002 0.000 2.343 48 W HA 0.247 4.907 4.660 -0.000 0.000 0.337 48 W C -0.630 175.888 176.519 -0.001 0.000 1.320 48 W CA 0.935 58.281 57.345 0.001 0.000 1.290 48 W CB 0.552 30.015 29.460 0.004 0.000 1.206 48 W HN 0.781 nan 8.180 nan 0.000 0.565 49 Q N 4.086 123.806 119.800 -0.132 0.000 2.284 49 Q HA 0.025 4.365 4.340 -0.000 0.000 0.269 49 Q C -0.902 175.075 176.000 -0.038 0.000 1.026 49 Q CA -0.959 54.852 55.803 0.013 0.000 0.831 49 Q CB 1.904 30.628 28.738 -0.025 0.000 1.322 49 Q HN 0.384 nan 8.270 nan 0.000 0.419 50 D N 3.485 123.958 120.400 0.121 0.000 2.554 50 D HA -0.021 4.618 4.640 -0.000 0.000 0.251 50 D C -1.491 174.834 176.300 0.041 0.000 1.213 50 D CA -0.971 53.090 54.000 0.102 0.000 0.900 50 D CB 0.944 41.829 40.800 0.142 0.000 1.135 50 D HN 0.183 nan 8.370 nan 0.000 0.522 51 P HA -0.171 nan 4.420 nan 0.000 0.217 51 P C 1.174 178.517 177.300 0.072 0.000 1.148 51 P CA 1.085 64.195 63.100 0.016 0.000 0.828 51 P CB 0.029 31.733 31.700 0.007 0.000 0.783 52 H N -0.054 119.019 119.070 0.006 0.000 2.333 52 H HA -0.031 4.525 4.556 -0.000 0.000 0.302 52 H C 1.651 176.989 175.328 0.018 0.000 1.075 52 H CA 1.044 57.100 56.048 0.013 0.000 1.348 52 H CB 0.238 30.013 29.762 0.022 0.000 1.393 52 H HN 0.042 nan 8.280 nan 0.000 0.509 53 E N 0.738 120.854 120.200 -0.141 0.000 2.107 53 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 53 E C 2.434 178.971 176.600 -0.104 0.000 0.982 53 E CA 0.329 56.617 56.400 -0.187 0.000 0.809 53 E CB -0.131 29.532 29.700 -0.063 0.000 0.756 53 E HN 0.334 nan 8.360 nan 0.000 0.459 54 L N 1.742 122.935 121.223 -0.049 0.000 1.970 54 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 54 L C 2.458 179.302 176.870 -0.043 0.000 1.071 54 L CA 1.867 56.685 54.840 -0.037 0.000 0.751 54 L CB -0.666 41.376 42.059 -0.027 0.000 0.889 54 L HN -0.096 nan 8.230 nan 0.000 0.432 55 R N -0.578 119.900 120.500 -0.036 0.000 2.133 55 R HA -0.213 4.127 4.340 -0.000 0.000 0.247 55 R C 2.464 178.740 176.300 -0.041 0.000 1.151 55 R CA 2.027 58.113 56.100 -0.025 0.000 0.971 55 R CB -0.436 29.866 30.300 0.004 0.000 0.866 55 R HN 0.658 nan 8.270 nan 0.000 0.447 56 Q N -0.890 118.858 119.800 -0.087 0.000 2.163 56 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 56 Q C 1.269 177.237 176.000 -0.054 0.000 0.954 56 Q CA 1.113 56.860 55.803 -0.093 0.000 0.851 56 Q CB 0.125 28.743 28.738 -0.200 0.000 0.928 56 Q HN 0.359 nan 8.270 nan 0.000 0.459 57 N N 0.730 119.398 118.700 -0.053 0.000 2.142 57 N HA -0.093 4.646 4.740 -0.000 0.000 0.186 57 N C 1.780 177.278 175.510 -0.020 0.000 1.023 57 N CA 0.958 53.990 53.050 -0.030 0.000 0.852 57 N CB -0.211 38.256 38.487 -0.032 0.000 0.998 57 N HN 0.268 nan 8.380 nan 0.000 0.424 58 I N 0.540 121.094 120.570 -0.027 0.000 2.264 58 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 58 I C 2.532 178.636 176.117 -0.021 0.000 1.111 58 I CA 1.025 62.309 61.300 -0.027 0.000 1.382 58 I CB -0.177 37.805 38.000 -0.029 0.000 1.060 58 I HN 0.115 nan 8.210 nan 0.000 0.418 59 R N 0.950 121.440 120.500 -0.017 0.000 2.062 59 R HA -0.060 4.280 4.340 -0.000 0.000 0.229 59 R C 2.599 178.895 176.300 -0.007 0.000 1.128 59 R CA 0.983 57.074 56.100 -0.015 0.000 0.960 59 R CB -0.019 30.272 30.300 -0.015 0.000 0.855 59 R HN 0.327 nan 8.270 nan 0.000 0.432 60 R N 0.384 120.897 120.500 0.022 0.000 2.081 60 R HA -0.152 4.187 4.340 -0.000 0.000 0.235 60 R C 2.289 178.647 176.300 0.097 0.000 1.131 60 R CA 0.984 57.145 56.100 0.102 0.000 0.960 60 R CB -0.711 29.673 30.300 0.141 0.000 0.856 60 R HN 0.154 nan 8.270 nan 0.000 0.436 61 L N 1.320 122.569 121.223 0.042 0.000 2.079 61 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 61 L C 2.434 179.346 176.870 0.070 0.000 1.081 61 L CA 1.792 56.663 54.840 0.050 0.000 0.752 61 L CB -0.658 41.429 42.059 0.048 0.000 0.896 61 L HN 0.190 nan 8.230 nan 0.000 0.433 62 A N -0.901 121.920 122.820 0.001 0.000 1.877 62 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 62 A C 2.403 179.902 177.584 -0.142 0.000 1.186 62 A CA 1.871 53.869 52.037 -0.066 0.000 0.620 62 A CB -1.051 17.902 19.000 -0.079 0.000 0.822 62 A HN 0.496 nan 8.150 nan 0.000 0.443 63 A N -0.815 121.935 122.820 -0.117 0.000 1.970 63 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 63 A C 2.077 179.603 177.584 -0.097 0.000 1.170 63 A CA 1.107 53.029 52.037 -0.192 0.000 0.645 63 A CB -0.435 18.477 19.000 -0.147 0.000 0.816 63 A HN 0.445 nan 8.150 nan 0.000 0.447 64 L N -2.300 118.944 121.223 0.036 0.000 2.217 64 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 64 L C 2.235 179.004 176.870 -0.168 0.000 1.107 64 L CA 0.880 55.724 54.840 0.007 0.000 0.783 64 L CB -0.337 41.674 42.059 -0.080 0.000 0.919 64 L HN 0.439 nan 8.230 nan 0.000 0.442 65 Y N -0.500 119.687 120.300 -0.187 0.000 2.420 65 Y HA -0.048 4.501 4.550 -0.000 0.000 0.292 65 Y C 2.186 177.908 175.900 -0.297 0.000 1.119 65 Y CA 0.830 58.773 58.100 -0.262 0.000 1.229 65 Y CB 0.087 38.334 38.460 -0.356 0.000 1.026 65 Y HN 0.048 nan 8.280 nan 0.000 0.554 66 L N -1.666 119.406 121.223 -0.252 0.000 2.209 66 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 66 L C 2.531 179.323 176.870 -0.130 0.000 1.094 66 L CA 0.849 55.448 54.840 -0.402 0.000 0.790 66 L CB -0.576 40.779 42.059 -1.173 0.000 0.932 66 L HN 0.137 nan 8.230 nan 0.000 0.447 67 A N -0.295 122.491 122.820 -0.056 0.000 1.930 67 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 67 A C 2.285 179.909 177.584 0.067 0.000 1.175 67 A CA 1.246 53.372 52.037 0.147 0.000 0.627 67 A CB -0.698 18.421 19.000 0.198 0.000 0.815 67 A HN 0.160 nan 8.150 nan 0.000 0.443 68 V N -0.830 119.081 119.914 -0.005 0.000 2.568 68 V HA 0.026 4.146 4.120 -0.000 0.000 0.253 68 V C 1.749 177.895 176.094 0.086 0.000 1.072 68 V CA 1.825 64.142 62.300 0.029 0.000 1.084 68 V CB -0.688 31.148 31.823 0.021 0.000 0.676 68 V HN 1.211 nan 8.190 nan 0.000 0.469 69 G N -0.583 108.250 108.800 0.056 0.000 2.157 69 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.118 69 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.118 69 G C -0.155 174.760 174.900 0.026 0.000 1.032 69 G CA -0.488 44.656 45.100 0.073 0.000 0.697 69 G HN 0.207 nan 8.290 nan 0.000 0.495 70 I N 1.186 121.730 120.570 -0.043 0.000 2.648 70 I HA 0.239 4.409 4.170 -0.000 0.000 0.284 70 I C 0.109 176.176 176.117 -0.083 0.000 1.153 70 I CA -0.222 61.003 61.300 -0.124 0.000 1.426 70 I CB 1.024 38.851 38.000 -0.288 0.000 1.381 70 I HN 0.134 nan 8.210 nan 0.000 0.571 71 D N 8.427 128.788 120.400 -0.065 0.000 2.392 71 D HA 0.332 4.972 4.640 -0.000 0.000 0.228 71 D C -1.792 174.491 176.300 -0.030 0.000 1.074 71 D CA -2.026 51.958 54.000 -0.028 0.000 0.838 71 D CB 1.958 42.740 40.800 -0.030 0.000 1.067 71 D HN 0.123 nan 8.370 nan 0.000 0.511 72 P HA -0.164 nan 4.420 nan 0.000 0.214 72 P C 1.532 178.828 177.300 -0.006 0.000 1.163 72 P CA 1.842 64.933 63.100 -0.015 0.000 0.883 72 P CB -0.062 31.645 31.700 0.010 0.000 0.788 73 T N -2.132 112.431 114.554 0.015 0.000 2.680 73 T HA -0.309 4.041 4.350 -0.000 0.000 0.268 73 T C 1.989 176.686 174.700 -0.005 0.000 1.033 73 T CA 2.121 64.230 62.100 0.015 0.000 1.152 73 T CB -0.849 68.038 68.868 0.031 0.000 0.859 73 T HN 0.025 nan 8.240 nan 0.000 0.452 74 Q N 0.720 120.511 119.800 -0.016 0.000 2.349 74 Q HA 0.580 4.920 4.340 -0.000 0.000 0.209 74 Q C 0.768 176.732 176.000 -0.062 0.000 0.920 74 Q CA 0.794 56.576 55.803 -0.034 0.000 0.901 74 Q CB 0.452 29.162 28.738 -0.047 0.000 1.021 74 Q HN 0.813 nan 8.270 nan 0.000 0.519 75 A N -0.766 122.021 122.820 -0.055 0.000 2.384 75 A HA 0.698 5.018 4.320 -0.000 0.000 0.312 75 A C -0.854 176.670 177.584 -0.101 0.000 1.113 75 A CA -0.619 51.377 52.037 -0.069 0.000 0.779 75 A CB 1.565 20.623 19.000 0.095 0.000 1.307 75 A HN 0.076 nan 8.150 nan 0.000 0.436 76 T N 2.049 116.469 114.554 -0.223 0.000 2.781 76 T HA 0.442 4.792 4.350 -0.000 0.000 0.305 76 T C -0.699 174.075 174.700 0.124 0.000 1.001 76 T CA 0.068 62.088 62.100 -0.133 0.000 0.950 76 T CB 0.116 68.767 68.868 -0.361 0.000 0.955 76 T HN 0.561 nan 8.240 nan 0.000 0.471 77 L N 6.709 128.020 121.223 0.147 0.000 2.295 77 L HA 0.727 5.067 4.340 -0.000 0.000 0.281 77 L C -1.178 175.815 176.870 0.205 0.000 1.018 77 L CA -0.754 54.154 54.840 0.114 0.000 0.841 77 L CB -0.265 41.756 42.059 -0.062 0.000 1.218 77 L HN 0.503 nan 8.230 nan 0.000 0.424 78 F N 3.213 123.138 119.950 -0.042 0.000 2.640 78 F HA 0.747 5.274 4.527 -0.000 0.000 0.324 78 F C -0.788 175.006 175.800 -0.010 0.000 1.077 78 F CA -1.802 56.196 58.000 -0.003 0.000 0.965 78 F CB 0.684 39.719 39.000 0.059 0.000 1.351 78 F HN 0.153 nan 8.300 nan 0.000 0.487 79 I N 1.847 122.461 120.570 0.074 0.000 2.353 79 I HA 0.194 4.364 4.170 -0.000 0.000 0.293 79 I C 1.408 177.545 176.117 0.032 0.000 0.992 79 I CA -0.287 60.990 61.300 -0.038 0.000 1.268 79 I CB 1.663 39.668 38.000 0.008 0.000 1.387 79 I HN 0.825 nan 8.210 nan 0.000 0.478 80 Q N 3.188 122.918 119.800 -0.117 0.000 2.112 80 Q HA -0.247 4.093 4.340 -0.000 0.000 0.206 80 Q C 2.015 178.019 176.000 0.007 0.000 0.987 80 Q CA 2.462 58.188 55.803 -0.129 0.000 0.858 80 Q CB 0.132 28.736 28.738 -0.224 0.000 0.905 80 Q HN 0.889 nan 8.270 nan 0.000 0.420 81 S N -0.398 115.315 115.700 0.022 0.000 2.453 81 S HA -0.064 4.405 4.470 -0.000 0.000 0.231 81 S C 1.214 175.868 174.600 0.090 0.000 1.005 81 S CA 0.660 58.887 58.200 0.045 0.000 0.949 81 S CB -0.087 63.122 63.200 0.016 0.000 0.774 81 S HN 0.384 nan 8.310 nan 0.000 0.510 82 E N 0.906 121.179 120.200 0.122 0.000 2.516 82 E HA 0.077 4.426 4.350 -0.000 0.000 0.199 82 E C -0.467 176.233 176.600 0.167 0.000 1.069 82 E CA 0.242 56.721 56.400 0.131 0.000 0.876 82 E CB 0.070 29.852 29.700 0.137 0.000 0.843 82 E HN 0.372 nan 8.360 nan 0.000 0.530 83 V N 2.318 122.371 119.914 0.232 0.000 2.320 83 V HA 0.102 4.222 4.120 -0.000 0.000 0.268 83 V C -1.961 174.277 176.094 0.240 0.000 1.021 83 V CA -1.127 61.333 62.300 0.267 0.000 0.813 83 V CB 1.610 33.706 31.823 0.455 0.000 1.054 83 V HN -0.084 nan 8.190 nan 0.000 0.444 84 P HA -0.134 nan 4.420 nan 0.000 0.221 84 P C 1.665 179.005 177.300 0.066 0.000 1.145 84 P CA 1.359 64.511 63.100 0.086 0.000 0.795 84 P CB 0.334 32.059 31.700 0.042 0.000 0.775 85 A N -1.256 121.581 122.820 0.027 0.000 2.084 85 A HA -0.268 4.051 4.320 -0.000 0.000 0.221 85 A C 1.853 179.379 177.584 -0.097 0.000 1.161 85 A CA 1.715 53.709 52.037 -0.071 0.000 0.653 85 A CB -1.541 17.363 19.000 -0.160 0.000 0.802 85 A HN 0.266 nan 8.150 nan 0.000 0.457 86 H N -0.862 118.210 119.070 0.004 0.000 2.307 86 H HA 0.141 4.697 4.556 -0.000 0.000 0.303 86 H C 2.454 177.780 175.328 -0.003 0.000 1.073 86 H CA 1.620 57.673 56.048 0.008 0.000 1.338 86 H CB -0.090 29.720 29.762 0.080 0.000 1.389 86 H HN 0.491 nan 8.280 nan 0.000 0.503 87 A N 0.604 123.510 122.820 0.144 0.000 2.121 87 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 87 A C 2.000 179.629 177.584 0.075 0.000 1.154 87 A CA 1.260 53.346 52.037 0.082 0.000 0.679 87 A CB -0.244 18.786 19.000 0.050 0.000 0.795 87 A HN 0.498 nan 8.150 nan 0.000 0.458 88 Q N -0.641 119.186 119.800 0.046 0.000 2.008 88 Q HA -0.011 4.329 4.340 -0.000 0.000 0.196 88 Q C 2.504 178.526 176.000 0.036 0.000 0.973 88 Q CA 1.196 57.023 55.803 0.040 0.000 0.826 88 Q CB -0.373 28.362 28.738 -0.005 0.000 0.894 88 Q HN 0.618 nan 8.270 nan 0.000 0.439 89 A N 1.484 124.277 122.820 -0.044 0.000 1.933 89 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 89 A C 2.340 179.869 177.584 -0.091 0.000 1.175 89 A CA 1.607 53.580 52.037 -0.107 0.000 0.628 89 A CB -0.748 18.148 19.000 -0.173 0.000 0.814 89 A HN 0.390 nan 8.150 nan 0.000 0.444 90 A N -0.822 121.983 122.820 -0.026 0.000 1.908 90 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 90 A C 1.414 179.004 177.584 0.010 0.000 1.181 90 A CA 0.865 52.893 52.037 -0.015 0.000 0.627 90 A CB -0.712 18.307 19.000 0.032 0.000 0.818 90 A HN 0.811 nan 8.150 nan 0.000 0.445 94 Q N -0.057 119.531 119.800 -0.354 0.000 2.472 94 Q HA -0.009 4.331 4.340 -0.000 0.000 0.208 94 Q C 1.600 177.315 176.000 -0.474 0.000 0.958 94 Q CA 0.920 56.507 55.803 -0.359 0.000 0.932 94 Q CB 0.204 28.755 28.738 -0.312 0.000 1.007 94 Q HN 0.607 nan 8.270 nan 0.000 0.508 95 C N -0.639 118.329 119.300 -0.552 0.000 2.799 95 C HA 0.137 4.597 4.460 -0.000 0.000 0.267 95 C C 1.996 176.804 174.990 -0.303 0.000 1.257 95 C CA -0.202 58.535 59.018 -0.469 0.000 1.702 95 C CB -0.513 26.919 27.740 -0.514 0.000 1.934 95 C HN 0.632 nan 8.230 nan 0.000 0.594 96 I N -3.226 117.179 120.570 -0.275 0.000 4.139 96 I HA 0.307 4.477 4.170 -0.000 0.000 0.320 96 I C 0.563 176.480 176.117 -0.333 0.000 1.290 96 I CA 0.268 61.432 61.300 -0.227 0.000 1.253 96 I CB -0.070 37.894 38.000 -0.061 0.000 1.122 96 I HN -0.083 nan 8.210 nan 0.000 0.421 97 V N 1.928 121.668 119.914 -0.291 0.000 2.775 97 V HA 0.207 4.327 4.120 -0.000 0.000 0.299 97 V C -0.259 175.646 176.094 -0.314 0.000 1.062 97 V CA -0.034 62.123 62.300 -0.239 0.000 1.063 97 V CB 0.627 32.360 31.823 -0.149 0.000 0.994 97 V HN 0.257 nan 8.190 nan 0.000 0.483 98 Y N 4.380 124.644 120.300 -0.059 0.000 2.340 98 Y HA 0.389 4.939 4.550 -0.000 0.000 0.327 98 Y C 1.064 176.934 175.900 -0.049 0.000 1.321 98 Y CA -0.180 57.891 58.100 -0.049 0.000 1.433 98 Y CB 0.732 39.170 38.460 -0.037 0.000 1.373 98 Y HN 0.447 nan 8.280 nan 0.000 0.538 99 I N -0.097 120.561 120.570 0.146 0.000 3.708 99 I HA 0.017 4.187 4.170 -0.000 0.000 0.302 99 I C 2.114 178.259 176.117 0.048 0.000 1.255 99 I CA 0.597 61.934 61.300 0.062 0.000 1.362 99 I CB -0.092 37.935 38.000 0.046 0.000 1.100 99 I HN 0.928 nan 8.210 nan 0.000 0.434 100 G N 0.482 109.316 108.800 0.055 0.000 2.470 100 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 100 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 100 G C 1.397 176.305 174.900 0.013 0.000 1.121 100 G CA 0.524 45.634 45.100 0.016 0.000 0.766 100 G HN 0.395 nan 8.290 nan 0.000 0.553 101 E N -0.223 120.006 120.200 0.048 0.000 2.112 101 E HA 0.054 4.404 4.350 -0.000 0.000 0.190 101 E C 2.493 179.094 176.600 0.002 0.000 0.979 101 E CA 0.236 56.657 56.400 0.034 0.000 0.814 101 E CB -0.067 29.686 29.700 0.087 0.000 0.762 101 E HN 0.396 nan 8.360 nan 0.000 0.460 102 L N 0.874 122.097 121.223 -0.001 0.000 2.044 102 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 102 L C 2.278 179.138 176.870 -0.017 0.000 1.075 102 L CA 1.173 55.998 54.840 -0.026 0.000 0.747 102 L CB -0.314 41.727 42.059 -0.031 0.000 0.903 102 L HN 0.059 nan 8.230 nan 0.000 0.435 103 E N -0.038 120.161 120.200 -0.002 0.000 2.153 103 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 103 E C 0.942 177.541 176.600 -0.003 0.000 0.988 103 E CA 0.508 56.910 56.400 0.004 0.000 0.811 103 E CB 0.089 29.794 29.700 0.008 0.000 0.746 103 E HN 0.410 nan 8.360 nan 0.000 0.466 119 S N 2.109 117.853 115.700 0.073 0.000 2.430 119 S HA 0.592 5.061 4.470 -0.000 0.000 0.289 119 S C 1.401 176.044 174.600 0.071 0.000 1.143 119 S CA 0.242 58.482 58.200 0.067 0.000 1.067 119 S CB 1.379 64.619 63.200 0.068 0.000 0.964 119 S HN 1.871 nan 8.310 nan 0.000 0.485 120 A N 4.940 127.796 122.820 0.061 0.000 2.054 120 A HA -0.072 4.248 4.320 -0.000 0.000 0.223 120 A C 2.151 179.782 177.584 0.078 0.000 1.169 120 A CA 2.128 54.203 52.037 0.063 0.000 0.655 120 A CB -1.571 17.462 19.000 0.055 0.000 0.812 120 A HN 1.206 nan 8.150 nan 0.000 0.462 121 G N -1.046 107.800 108.800 0.077 0.000 2.479 121 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.220 121 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.220 121 G C 1.197 176.203 174.900 0.176 0.000 1.115 121 G CA 0.947 46.104 45.100 0.095 0.000 0.757 121 G HN 0.393 nan 8.290 nan 0.000 0.560 122 L N -0.251 121.072 121.223 0.166 0.000 2.395 122 L HA 0.266 4.606 4.340 -0.000 0.000 0.218 122 L C 2.327 179.367 176.870 0.283 0.000 1.130 122 L CA 0.904 55.887 54.840 0.237 0.000 0.826 122 L CB -0.060 42.090 42.059 0.152 0.000 0.941 122 L HN 0.326 nan 8.230 nan 0.000 0.451 123 L N -1.449 119.870 121.223 0.161 0.000 2.388 123 L HA 0.057 4.397 4.340 -0.000 0.000 0.209 123 L C 2.067 178.928 176.870 -0.016 0.000 1.061 123 L CA 1.294 56.176 54.840 0.071 0.000 0.834 123 L CB -0.208 41.883 42.059 0.052 0.000 1.029 123 L HN 0.250 nan 8.230 nan 0.000 0.473 124 T N -3.064 111.504 114.554 0.023 0.000 3.086 124 T HA -0.039 4.311 4.350 -0.000 0.000 0.250 124 T C 1.726 176.404 174.700 -0.038 0.000 1.074 124 T CA 0.470 62.558 62.100 -0.020 0.000 0.988 124 T CB -0.728 68.155 68.868 0.026 0.000 0.988 124 T HN 0.535 nan 8.240 nan 0.000 0.530 125 Y N 1.631 121.936 120.300 0.009 0.000 2.421 125 Y HA 0.253 4.802 4.550 -0.000 0.000 0.292 125 Y C -1.177 174.746 175.900 0.039 0.000 1.136 125 Y CA -0.271 57.817 58.100 -0.020 0.000 1.255 125 Y CB -1.819 36.659 38.460 0.029 0.000 0.991 125 Y HN 0.219 nan 8.280 nan 0.000 0.552 126 P HA -0.096 nan 4.420 nan 0.000 0.215 126 P C -1.191 176.040 177.300 -0.115 0.000 1.153 126 P CA 2.142 65.021 63.100 -0.367 0.000 0.853 126 P CB -1.016 30.496 31.700 -0.313 0.000 0.788 127 P HA -0.038 nan 4.420 nan 0.000 0.223 127 P C 0.743 178.009 177.300 -0.056 0.000 1.151 127 P CA 0.567 63.608 63.100 -0.098 0.000 0.787 127 P CB -0.197 31.433 31.700 -0.116 0.000 0.788 131 A N 1.010 123.744 122.820 -0.144 0.000 1.873 131 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 131 A C 1.571 179.033 177.584 -0.203 0.000 1.193 131 A CA 2.554 54.489 52.037 -0.170 0.000 0.629 131 A CB -0.947 18.003 19.000 -0.083 0.000 0.826 131 A HN 0.494 nan 8.150 nan 0.000 0.447 132 D N -0.089 120.283 120.400 -0.046 0.000 2.192 132 D HA -0.211 4.428 4.640 -0.000 0.000 0.189 132 D C 1.757 177.624 176.300 -0.721 0.000 1.007 132 D CA 1.900 55.834 54.000 -0.109 0.000 0.859 132 D CB -0.417 40.382 40.800 -0.002 0.000 0.936 132 D HN 0.584 nan 8.370 nan 0.000 0.447 133 I N 0.025 120.281 120.570 -0.524 0.000 2.141 133 I HA -0.183 3.986 4.170 -0.000 0.000 0.236 133 I C 2.489 178.440 176.117 -0.277 0.000 1.071 133 I CA 0.535 61.571 61.300 -0.441 0.000 1.345 133 I CB -0.276 37.618 38.000 -0.177 0.000 1.066 133 I HN -0.037 nan 8.210 nan 0.000 0.406 134 L N 0.427 121.520 121.223 -0.217 0.000 2.081 134 L HA -0.269 4.070 4.340 -0.000 0.000 0.212 134 L C 2.625 179.481 176.870 -0.023 0.000 1.080 134 L CA 1.386 56.186 54.840 -0.067 0.000 0.754 134 L CB -0.779 41.104 42.059 -0.294 0.000 0.893 134 L HN 0.325 nan 8.230 nan 0.000 0.433 135 L N -1.100 119.930 121.223 -0.322 0.000 2.051 135 L HA -0.277 4.062 4.340 -0.000 0.000 0.214 135 L C 2.042 178.495 176.870 -0.694 0.000 1.076 135 L CA 1.710 56.178 54.840 -0.620 0.000 0.758 135 L CB -0.536 40.853 42.059 -1.116 0.000 0.890 135 L HN 0.297 nan 8.230 nan 0.000 0.433 136 Y N -1.284 118.858 120.300 -0.264 0.000 2.493 136 Y HA 0.130 4.680 4.550 -0.000 0.000 0.275 136 Y C 0.708 176.547 175.900 -0.103 0.000 1.183 136 Y CA -0.550 57.392 58.100 -0.264 0.000 1.258 136 Y CB -0.733 37.381 38.460 -0.578 0.000 1.108 136 Y HN 0.187 nan 8.280 nan 0.000 0.521 137 N N 0.342 119.056 118.700 0.023 0.000 2.725 137 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 137 N C -0.065 175.514 175.510 0.115 0.000 1.031 137 N CA 1.019 54.113 53.050 0.074 0.000 0.720 137 N CB -0.873 37.645 38.487 0.051 0.000 0.930 137 N HN 0.420 nan 8.380 nan 0.000 0.543 138 T N -2.998 111.627 114.554 0.120 0.000 2.919 138 T HA 0.098 4.448 4.350 -0.000 0.000 0.302 138 T C 0.867 175.637 174.700 0.115 0.000 1.031 138 T CA -0.111 62.080 62.100 0.152 0.000 1.127 138 T CB 0.889 69.873 68.868 0.194 0.000 0.952 138 T HN 0.109 nan 8.240 nan 0.000 0.540 139 D N 2.459 122.926 120.400 0.112 0.000 2.262 139 D HA 0.208 4.847 4.640 -0.000 0.000 0.212 139 D C 0.508 176.842 176.300 0.057 0.000 0.964 139 D CA 0.631 54.683 54.000 0.086 0.000 0.875 139 D CB 0.558 41.419 40.800 0.101 0.000 0.996 139 D HN 0.500 nan 8.370 nan 0.000 0.497 140 I N 0.699 121.291 120.570 0.036 0.000 2.730 140 I HA 0.177 4.347 4.170 -0.000 0.000 0.298 140 I C -1.099 175.042 176.117 0.041 0.000 1.089 140 I CA -0.799 60.506 61.300 0.007 0.000 1.041 140 I CB 3.236 41.183 38.000 -0.088 0.000 1.235 140 I HN -0.369 nan 8.210 nan 0.000 0.423 141 V N 6.357 126.303 119.914 0.053 0.000 2.407 141 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 141 V C -2.302 173.839 176.094 0.078 0.000 1.018 141 V CA -1.454 60.895 62.300 0.081 0.000 0.842 141 V CB 1.584 33.464 31.823 0.095 0.000 0.996 141 V HN 0.530 nan 8.190 nan 0.000 0.426 142 P HA 0.143 nan 4.420 nan 0.000 0.230 142 P C -0.279 177.096 177.300 0.125 0.000 1.791 142 P CA 0.236 63.431 63.100 0.158 0.000 1.020 142 P CB 0.304 32.228 31.700 0.373 0.000 1.977 143 V N -0.673 119.296 119.914 0.090 0.000 3.019 143 V HA 0.928 5.048 4.120 -0.000 0.000 0.317 143 V C 0.609 176.745 176.094 0.070 0.000 1.094 143 V CA -0.806 61.542 62.300 0.080 0.000 1.000 143 V CB 1.494 33.363 31.823 0.078 0.000 1.060 143 V HN 0.275 nan 8.190 nan 0.000 0.443 144 G N -0.081 108.758 108.800 0.066 0.000 2.531 144 G HA2 0.347 4.307 3.960 -0.000 0.000 0.253 144 G HA3 0.347 4.307 3.960 -0.000 0.000 0.253 144 G C 0.329 175.261 174.900 0.053 0.000 1.439 144 G CA -0.140 44.993 45.100 0.055 0.000 1.056 144 G HN 0.789 nan 8.290 nan 0.000 0.555 145 E N 0.217 120.443 120.200 0.044 0.000 2.371 145 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 145 E C 1.942 178.566 176.600 0.039 0.000 1.012 145 E CA 0.666 57.088 56.400 0.037 0.000 0.860 145 E CB 0.124 29.841 29.700 0.028 0.000 0.811 145 E HN 0.529 nan 8.360 nan 0.000 0.502 146 D N 0.693 121.124 120.400 0.050 0.000 2.178 146 D HA -0.175 4.465 4.640 -0.000 0.000 0.202 146 D C 1.454 177.808 176.300 0.090 0.000 0.974 146 D CA 0.778 54.814 54.000 0.059 0.000 0.841 146 D CB -0.224 40.616 40.800 0.068 0.000 0.953 146 D HN 0.146 nan 8.370 nan 0.000 0.478 147 Q N 0.444 120.316 119.800 0.120 0.000 2.360 147 Q HA 0.047 4.387 4.340 -0.000 0.000 0.202 147 Q C 1.959 178.034 176.000 0.126 0.000 0.915 147 Q CA 0.102 56.023 55.803 0.197 0.000 0.943 147 Q CB 0.351 29.198 28.738 0.182 0.000 1.064 147 Q HN 0.524 nan 8.270 nan 0.000 0.511 148 K N 1.628 122.064 120.400 0.061 0.000 2.034 148 K HA -0.260 4.059 4.320 -0.000 0.000 0.214 148 K C 1.925 178.533 176.600 0.013 0.000 1.051 148 K CA 1.741 58.050 56.287 0.036 0.000 0.931 148 K CB -0.103 32.409 32.500 0.019 0.000 0.715 148 K HN 0.090 nan 8.250 nan 0.000 0.446 149 Q N -0.685 119.091 119.800 -0.040 0.000 2.297 149 Q HA -0.197 4.142 4.340 -0.000 0.000 0.208 149 Q C 1.665 177.599 176.000 -0.111 0.000 0.981 149 Q CA 1.300 57.042 55.803 -0.100 0.000 0.876 149 Q CB 0.024 28.657 28.738 -0.175 0.000 0.921 149 Q HN 0.561 nan 8.270 nan 0.000 0.446 150 H N -0.484 118.597 119.070 0.019 0.000 2.512 150 H HA -0.001 4.555 4.556 -0.000 0.000 0.279 150 H C 1.812 177.141 175.328 0.003 0.000 0.999 150 H CA 0.902 56.959 56.048 0.015 0.000 1.283 150 H CB 0.496 30.288 29.762 0.049 0.000 1.421 150 H HN 0.314 nan 8.280 nan 0.000 0.554 151 I N -0.359 120.281 120.570 0.118 0.000 2.731 151 I HA -0.074 4.096 4.170 -0.000 0.000 0.260 151 I C 2.344 178.480 176.117 0.033 0.000 1.138 151 I CA 0.335 61.674 61.300 0.065 0.000 1.461 151 I CB -0.618 37.417 38.000 0.059 0.000 1.128 151 I HN 0.115 nan 8.210 nan 0.000 0.438 152 E N 1.996 122.211 120.200 0.026 0.000 2.108 152 E HA -0.284 4.066 4.350 -0.000 0.000 0.203 152 E C 2.262 178.865 176.600 0.005 0.000 1.022 152 E CA 1.921 58.327 56.400 0.009 0.000 0.823 152 E CB -0.111 29.587 29.700 -0.004 0.000 0.744 152 E HN 0.413 nan 8.360 nan 0.000 0.456 153 L N 0.600 121.828 121.223 0.008 0.000 2.044 153 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 153 L C 2.746 179.607 176.870 -0.014 0.000 1.075 153 L CA 2.651 57.493 54.840 0.003 0.000 0.747 153 L CB -0.972 41.093 42.059 0.010 0.000 0.903 153 L HN 0.210 nan 8.230 nan 0.000 0.435 154 T N -2.227 112.318 114.554 -0.015 0.000 3.007 154 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 154 T C 2.021 176.675 174.700 -0.076 0.000 1.107 154 T CA 1.136 63.196 62.100 -0.067 0.000 1.118 154 T CB -0.324 68.500 68.868 -0.073 0.000 0.889 154 T HN 0.408 nan 8.240 nan 0.000 0.506 155 R N 0.624 121.105 120.500 -0.032 0.000 2.062 155 R HA -0.009 4.330 4.340 -0.000 0.000 0.229 155 R C 2.261 178.553 176.300 -0.014 0.000 1.128 155 R CA 1.659 57.748 56.100 -0.018 0.000 0.960 155 R CB -0.187 30.115 30.300 0.004 0.000 0.855 155 R HN 0.459 nan 8.270 nan 0.000 0.432 156 D N 0.746 121.141 120.400 -0.008 0.000 2.182 156 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 156 D C 1.897 178.196 176.300 -0.002 0.000 0.986 156 D CA 0.962 54.966 54.000 0.006 0.000 0.847 156 D CB -0.014 40.796 40.800 0.017 0.000 0.942 156 D HN 0.228 nan 8.370 nan 0.000 0.467 157 L N 0.423 121.617 121.223 -0.048 0.000 2.109 157 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 157 L C 2.458 179.257 176.870 -0.118 0.000 1.086 157 L CA 0.914 55.699 54.840 -0.092 0.000 0.760 157 L CB -0.335 41.622 42.059 -0.170 0.000 0.910 157 L HN -0.010 nan 8.230 nan 0.000 0.437 158 A N -0.227 122.501 122.820 -0.154 0.000 1.874 158 A HA -0.175 4.144 4.320 -0.000 0.000 0.214 158 A C 2.049 179.689 177.584 0.094 0.000 1.189 158 A CA 0.996 52.972 52.037 -0.102 0.000 0.615 158 A CB -0.381 18.560 19.000 -0.097 0.000 0.830 158 A HN 0.333 nan 8.150 nan 0.000 0.443 159 E N -0.393 119.841 120.200 0.056 0.000 2.169 159 E HA -0.266 4.084 4.350 -0.000 0.000 0.202 159 E C 2.301 178.949 176.600 0.080 0.000 1.016 159 E CA 1.827 58.267 56.400 0.066 0.000 0.817 159 E CB -0.103 29.621 29.700 0.041 0.000 0.736 159 E HN 0.570 nan 8.360 nan 0.000 0.462 160 R N -0.855 119.697 120.500 0.086 0.000 2.064 160 R HA 0.001 4.341 4.340 -0.000 0.000 0.221 160 R C 2.204 178.595 176.300 0.152 0.000 1.136 160 R CA 0.818 56.975 56.100 0.095 0.000 0.980 160 R CB -0.397 29.952 30.300 0.083 0.000 0.876 160 R HN 0.135 nan 8.270 nan 0.000 0.437 161 F N 2.705 122.697 119.950 0.071 0.000 2.269 161 F HA -0.131 4.396 4.527 -0.000 0.000 0.301 161 F C 1.498 177.456 175.800 0.263 0.000 1.082 161 F CA 1.234 59.356 58.000 0.205 0.000 1.360 161 F CB -0.054 39.043 39.000 0.163 0.000 1.041 161 F HN -0.041 nan 8.300 nan 0.000 0.512 162 N N 0.470 119.302 118.700 0.220 0.000 2.396 162 N HA -0.101 4.639 4.740 -0.000 0.000 0.180 162 N C 1.475 176.979 175.510 -0.011 0.000 1.028 162 N CA 1.039 54.153 53.050 0.107 0.000 0.893 162 N CB -0.191 38.393 38.487 0.163 0.000 0.967 162 N HN 0.432 nan 8.380 nan 0.000 0.440 163 K N -0.121 120.269 120.400 -0.015 0.000 2.334 163 K HA 0.184 4.503 4.320 -0.000 0.000 0.195 163 K C 1.777 178.307 176.600 -0.117 0.000 1.045 163 K CA -0.112 56.148 56.287 -0.046 0.000 1.004 163 K CB 0.660 33.151 32.500 -0.014 0.000 0.837 163 K HN 0.018 nan 8.250 nan 0.000 0.510 164 R N 0.019 120.412 120.500 -0.178 0.000 2.057 164 R HA 0.005 4.344 4.340 -0.000 0.000 0.224 164 R C 0.989 176.986 176.300 -0.505 0.000 1.136 164 R CA 1.363 57.232 56.100 -0.384 0.000 0.968 164 R CB 0.153 30.140 30.300 -0.521 0.000 0.863 164 R HN 0.179 nan 8.270 nan 0.000 0.433 165 Y N -0.749 119.321 120.300 -0.382 0.000 2.481 165 Y HA 0.293 4.843 4.550 -0.000 0.000 0.247 165 Y C 0.840 176.532 175.900 -0.346 0.000 1.151 165 Y CA 0.427 58.254 58.100 -0.455 0.000 1.238 165 Y CB 1.082 38.992 38.460 -0.917 0.000 1.179 165 Y HN 0.327 nan 8.280 nan 0.000 0.524 166 G N 1.187 109.898 108.800 -0.148 0.000 2.685 166 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.387 166 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.387 166 G C -0.885 173.978 174.900 -0.061 0.000 1.324 166 G CA -0.716 44.332 45.100 -0.086 0.000 0.878 166 G HN 0.179 nan 8.290 nan 0.000 0.527 167 E N -0.319 119.867 120.200 -0.024 0.000 2.014 167 E HA 0.590 4.940 4.350 -0.000 0.000 0.275 167 E C 0.611 177.213 176.600 0.003 0.000 0.997 167 E CA -0.444 55.964 56.400 0.013 0.000 0.804 167 E CB 0.944 30.651 29.700 0.012 0.000 1.090 167 E HN 0.914 nan 8.360 nan 0.000 0.401 168 L N 4.779 126.019 121.223 0.028 0.000 2.953 168 L HA 0.501 4.841 4.340 -0.000 0.000 0.258 168 L C -1.123 175.566 176.870 -0.301 0.000 1.100 168 L CA 0.472 55.233 54.840 -0.131 0.000 0.971 168 L CB 0.336 42.336 42.059 -0.099 0.000 1.474 168 L HN 0.426 nan 8.230 nan 0.000 0.540 169 F N 0.460 120.473 119.950 0.105 0.000 2.482 169 F HA 0.492 5.018 4.527 -0.000 0.000 0.331 169 F C 0.612 176.435 175.800 0.039 0.000 1.115 169 F CA -0.755 57.278 58.000 0.054 0.000 0.955 169 F CB 1.506 40.542 39.000 0.061 0.000 1.136 169 F HN -0.339 nan 8.300 nan 0.000 0.452 170 T N 4.913 119.586 114.554 0.197 0.000 2.751 170 T HA 0.214 4.563 4.350 -0.000 0.000 0.290 170 T C 0.295 175.077 174.700 0.135 0.000 0.919 170 T CA -0.125 62.057 62.100 0.138 0.000 1.136 170 T CB -0.380 68.551 68.868 0.105 0.000 0.875 170 T HN 0.224 nan 8.240 nan 0.000 0.532 171 I N 8.244 128.880 120.570 0.110 0.000 2.671 171 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 171 I C -1.204 174.950 176.117 0.061 0.000 1.148 171 I CA -0.996 60.350 61.300 0.077 0.000 1.386 171 I CB 0.198 38.237 38.000 0.065 0.000 1.406 171 I HN 0.495 nan 8.210 nan 0.000 0.540 172 P HA 0.443 nan 4.420 nan 0.000 0.321 172 P C -1.104 176.221 177.300 0.041 0.000 1.304 172 P CA -0.579 62.550 63.100 0.048 0.000 0.759 172 P CB 1.265 32.990 31.700 0.042 0.000 1.385 173 E N -2.119 118.105 120.200 0.041 0.000 2.403 173 E HA 0.514 4.863 4.350 -0.000 0.000 0.280 173 E C -1.886 174.738 176.600 0.039 0.000 1.101 173 E CA -1.036 55.386 56.400 0.037 0.000 0.856 173 E CB 0.826 30.547 29.700 0.034 0.000 1.303 173 E HN 0.342 nan 8.360 nan 0.000 0.441 174 A N 2.837 125.681 122.820 0.040 0.000 2.527 174 A HA 0.441 4.761 4.320 -0.000 0.000 0.313 174 A C -0.163 177.441 177.584 0.034 0.000 1.410 174 A CA -0.305 51.759 52.037 0.045 0.000 1.060 174 A CB -0.093 18.938 19.000 0.052 0.000 1.137 174 A HN 0.466 nan 8.150 nan 0.000 0.542 175 R N 3.570 124.084 120.500 0.023 0.000 2.439 175 R HA 0.474 4.814 4.340 -0.000 0.000 0.310 175 R C -0.975 175.325 176.300 -0.001 0.000 0.955 175 R CA -0.628 55.475 56.100 0.006 0.000 0.853 175 R CB 0.817 31.109 30.300 -0.013 0.000 1.171 175 R HN 0.668 nan 8.270 nan 0.000 0.449 176 I N 6.239 126.811 120.570 0.003 0.000 2.269 176 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 176 I C -2.023 174.065 176.117 -0.048 0.000 1.106 176 I CA -2.136 59.149 61.300 -0.025 0.000 1.248 176 I CB 0.806 38.802 38.000 -0.007 0.000 1.444 176 I HN 0.325 nan 8.210 nan 0.000 0.497 177 P HA -0.027 nan 4.420 nan 0.000 0.258 177 P C -0.239 177.022 177.300 -0.065 0.000 1.187 177 P CA 0.102 63.180 63.100 -0.036 0.000 0.767 177 P CB 0.141 31.843 31.700 0.004 0.000 0.770 178 K N 0.187 120.568 120.400 -0.031 0.000 3.393 178 K HA -0.147 4.173 4.320 -0.000 0.000 0.272 178 K C 0.223 176.787 176.600 -0.060 0.000 1.004 178 K CA 0.185 56.449 56.287 -0.040 0.000 0.764 178 K CB -2.158 30.316 32.500 -0.044 0.000 1.373 178 K HN 0.443 nan 8.250 nan 0.000 0.458 179 V N -0.948 118.941 119.914 -0.041 0.000 2.726 179 V HA 0.134 4.254 4.120 -0.000 0.000 0.304 179 V C 1.262 177.338 176.094 -0.030 0.000 1.115 179 V CA 0.716 62.997 62.300 -0.032 0.000 1.264 179 V CB 0.714 32.532 31.823 -0.008 0.000 0.867 179 V HN 0.422 nan 8.190 nan 0.000 0.498 180 G N 3.033 111.813 108.800 -0.034 0.000 2.557 180 G HA2 0.642 4.602 3.960 -0.000 0.000 0.292 180 G HA3 0.642 4.602 3.960 -0.000 0.000 0.292 180 G C 0.112 175.011 174.900 -0.001 0.000 1.237 180 G CA -0.577 44.508 45.100 -0.026 0.000 0.978 180 G HN 1.685 nan 8.290 nan 0.000 0.498 181 A N -0.223 122.602 122.820 0.008 0.000 2.371 181 A HA 0.536 4.856 4.320 -0.000 0.000 0.257 181 A C 0.809 178.416 177.584 0.037 0.000 1.089 181 A CA -0.502 51.552 52.037 0.028 0.000 0.794 181 A CB 0.289 19.311 19.000 0.037 0.000 1.029 181 A HN 0.660 nan 8.150 nan 0.000 0.488 182 R N 1.673 122.200 120.500 0.045 0.000 2.446 182 R HA 0.170 4.510 4.340 -0.000 0.000 0.314 182 R C -0.252 176.081 176.300 0.055 0.000 1.003 182 R CA 0.108 56.236 56.100 0.047 0.000 1.018 182 R CB -0.164 30.163 30.300 0.045 0.000 0.945 182 R HN 0.591 nan 8.270 nan 0.000 0.419 186 L N 3.244 124.484 121.223 0.028 0.000 2.275 186 L HA -0.039 4.301 4.340 -0.000 0.000 0.215 186 L C 2.256 179.123 176.870 -0.005 0.000 1.119 186 L CA 1.579 56.422 54.840 0.005 0.000 0.790 186 L CB -0.649 41.402 42.059 -0.013 0.000 0.919 186 L HN 0.756 nan 8.230 nan 0.000 0.443 187 V N -4.060 115.854 119.914 0.001 0.000 2.403 187 V HA 0.086 4.206 4.120 -0.000 0.000 0.239 187 V C 0.735 176.829 176.094 -0.000 0.000 1.041 187 V CA 0.359 62.656 62.300 -0.004 0.000 1.051 187 V CB -0.287 31.535 31.823 -0.001 0.000 0.704 187 V HN 0.145 nan 8.190 nan 0.000 0.472 188 D N 1.211 121.616 120.400 0.009 0.000 2.280 188 D HA 0.376 5.016 4.640 -0.000 0.000 0.236 188 D C -2.227 174.078 176.300 0.007 0.000 1.082 188 D CA -2.550 51.454 54.000 0.006 0.000 0.834 188 D CB 2.012 42.819 40.800 0.011 0.000 1.100 188 D HN 0.054 nan 8.370 nan 0.000 0.486 189 P HA 0.025 nan 4.420 nan 0.000 0.237 189 P C 0.991 178.292 177.300 0.001 0.000 1.178 189 P CA 0.522 63.620 63.100 -0.003 0.000 0.766 189 P CB 0.522 32.209 31.700 -0.021 0.000 0.876 190 T N -0.891 113.664 114.554 0.002 0.000 2.770 190 T HA 0.022 4.372 4.350 -0.000 0.000 0.258 190 T C 0.856 175.562 174.700 0.011 0.000 1.039 190 T CA 0.976 63.078 62.100 0.003 0.000 1.143 190 T CB -0.107 68.763 68.868 0.002 0.000 0.866 190 T HN 0.156 nan 8.240 nan 0.000 0.428 191 K N 1.648 122.057 120.400 0.016 0.000 2.127 191 K HA 0.442 4.762 4.320 -0.000 0.000 0.240 191 K C 0.029 176.645 176.600 0.027 0.000 1.024 191 K CA -0.717 55.582 56.287 0.020 0.000 0.918 191 K CB 0.896 33.409 32.500 0.022 0.000 1.108 191 K HN 0.204 nan 8.250 nan 0.000 0.485 195 K N 1.147 121.277 120.400 -0.450 0.000 2.228 195 K HA 0.125 4.445 4.320 -0.000 0.000 0.202 195 K C 1.003 177.276 176.600 -0.546 0.000 1.051 195 K CA 1.339 57.106 56.287 -0.868 0.000 0.960 195 K CB -0.247 31.942 32.500 -0.517 0.000 0.743 195 K HN 0.286 nan 8.250 nan 0.000 0.458 196 S N 1.510 117.049 115.700 -0.267 0.000 2.803 196 S HA -0.030 4.440 4.470 -0.000 0.000 0.226 196 S C -0.096 174.461 174.600 -0.071 0.000 0.962 196 S CA 0.003 58.124 58.200 -0.132 0.000 0.968 196 S CB -0.473 62.679 63.200 -0.079 0.000 0.786 196 S HN 0.300 nan 8.310 nan 0.000 0.527 197 D N 1.625 121.982 120.400 -0.073 0.000 2.225 197 D HA 0.206 4.846 4.640 -0.000 0.000 0.248 197 D C -1.836 174.557 176.300 0.155 0.000 1.096 197 D CA -2.106 51.943 54.000 0.082 0.000 0.863 197 D CB 1.696 42.615 40.800 0.198 0.000 1.156 197 D HN -0.055 nan 8.370 nan 0.000 0.450 198 P HA -0.053 nan 4.420 nan 0.000 0.218 198 P C 0.007 177.362 177.300 0.092 0.000 1.149 198 P CA 0.715 63.863 63.100 0.081 0.000 0.817 198 P CB 0.219 31.948 31.700 0.047 0.000 0.785 199 N N -0.108 118.651 118.700 0.098 0.000 2.420 199 N HA 0.113 4.853 4.740 -0.000 0.000 0.249 199 N C -1.733 173.792 175.510 0.026 0.000 1.033 199 N CA -1.961 51.116 53.050 0.044 0.000 0.944 199 N CB 1.200 39.697 38.487 0.017 0.000 1.113 199 N HN -0.082 nan 8.380 nan 0.000 0.502 200 P HA -0.111 nan 4.420 nan 0.000 0.233 200 P C 0.243 177.082 177.300 -0.769 0.000 1.167 200 P CA 1.023 63.852 63.100 -0.451 0.000 0.770 200 P CB -0.016 31.574 31.700 -0.184 0.000 0.837 201 K N -0.903 119.278 120.400 -0.365 0.000 2.458 201 K HA 0.358 4.678 4.320 -0.000 0.000 0.194 201 K C 1.610 178.082 176.600 -0.213 0.000 1.024 201 K CA 0.312 56.431 56.287 -0.280 0.000 1.108 201 K CB -0.278 32.133 32.500 -0.148 0.000 0.846 201 K HN -0.121 nan 8.250 nan 0.000 0.518 202 A N 0.800 123.505 122.820 -0.191 0.000 2.072 202 A HA 0.080 4.400 4.320 -0.000 0.000 0.216 202 A C 0.349 177.973 177.584 0.067 0.000 1.156 202 A CA 0.323 52.360 52.037 0.001 0.000 0.701 202 A CB -0.393 18.687 19.000 0.133 0.000 0.816 202 A HN 0.547 nan 8.150 nan 0.000 0.458 203 Y N -3.475 116.818 120.300 -0.012 0.000 2.634 203 Y HA 0.814 5.363 4.550 -0.000 0.000 0.340 203 Y C -0.781 175.105 175.900 -0.024 0.000 1.058 203 Y CA -2.049 56.042 58.100 -0.014 0.000 1.081 203 Y CB 0.962 39.413 38.460 -0.015 0.000 1.295 203 Y HN -0.108 nan 8.280 nan 0.000 0.487 204 I N 1.372 122.024 120.570 0.138 0.000 2.545 204 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 204 I C -0.536 175.648 176.117 0.112 0.000 1.040 204 I CA -0.647 60.681 61.300 0.046 0.000 1.068 204 I CB 2.515 40.507 38.000 -0.012 0.000 1.251 204 I HN 0.759 nan 8.210 nan 0.000 0.424 205 T N 5.410 120.009 114.554 0.075 0.000 2.918 205 T HA 0.345 4.694 4.350 -0.000 0.000 0.283 205 T C 1.282 175.931 174.700 -0.085 0.000 1.001 205 T CA -0.506 61.607 62.100 0.022 0.000 1.041 205 T CB 1.242 70.129 68.868 0.031 0.000 1.028 205 T HN 0.413 nan 8.240 nan 0.000 0.511 206 L N 1.473 122.604 121.223 -0.154 0.000 2.376 206 L HA 0.140 4.480 4.340 -0.000 0.000 0.219 206 L C 1.395 178.105 176.870 -0.266 0.000 1.133 206 L CA 1.105 55.799 54.840 -0.242 0.000 0.816 206 L CB -0.142 41.736 42.059 -0.302 0.000 0.933 206 L HN 0.522 nan 8.230 nan 0.000 0.449 207 L N -1.085 119.984 121.223 -0.257 0.000 2.910 207 L HA 0.182 4.522 4.340 -0.000 0.000 0.252 207 L C -0.261 176.525 176.870 -0.139 0.000 1.195 207 L CA -0.245 54.425 54.840 -0.285 0.000 1.003 207 L CB 0.199 42.010 42.059 -0.414 0.000 1.328 207 L HN 0.015 nan 8.230 nan 0.000 0.540 208 D N 1.369 121.707 120.400 -0.105 0.000 2.345 208 D HA 0.134 4.774 4.640 -0.000 0.000 0.247 208 D C -0.138 176.131 176.300 -0.053 0.000 1.108 208 D CA -0.043 53.918 54.000 -0.065 0.000 0.894 208 D CB 1.229 41.992 40.800 -0.061 0.000 1.203 208 D HN 0.146 nan 8.370 nan 0.000 0.430 209 D N 0.117 120.497 120.400 -0.034 0.000 2.348 209 D HA 0.300 4.940 4.640 -0.000 0.000 0.249 209 D C 0.656 176.936 176.300 -0.034 0.000 1.110 209 D CA -0.753 53.233 54.000 -0.023 0.000 0.967 209 D CB 0.798 41.592 40.800 -0.010 0.000 1.139 209 D HN 0.201 nan 8.370 nan 0.000 0.466 210 A N 0.774 123.576 122.820 -0.031 0.000 2.015 210 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 210 A C 1.933 179.497 177.584 -0.033 0.000 1.163 210 A CA 1.927 53.942 52.037 -0.036 0.000 0.646 210 A CB -0.728 18.253 19.000 -0.032 0.000 0.806 210 A HN 0.666 nan 8.150 nan 0.000 0.448 211 K N -0.827 119.557 120.400 -0.027 0.000 2.097 211 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 211 K C 1.624 178.206 176.600 -0.030 0.000 1.050 211 K CA 2.088 58.360 56.287 -0.025 0.000 0.938 211 K CB -0.358 32.131 32.500 -0.019 0.000 0.718 211 K HN 0.291 nan 8.250 nan 0.000 0.442 212 T N 0.383 114.915 114.554 -0.035 0.000 3.051 212 T HA 0.196 4.546 4.350 -0.000 0.000 0.255 212 T C 1.561 176.227 174.700 -0.057 0.000 1.085 212 T CA 0.394 62.467 62.100 -0.045 0.000 1.109 212 T CB 0.004 68.846 68.868 -0.045 0.000 0.921 212 T HN 0.127 nan 8.240 nan 0.000 0.488 213 I N 1.090 121.627 120.570 -0.055 0.000 2.286 213 I HA -0.131 4.038 4.170 -0.000 0.000 0.248 213 I C 2.567 178.650 176.117 -0.057 0.000 1.115 213 I CA 1.377 62.641 61.300 -0.061 0.000 1.392 213 I CB -0.200 37.762 38.000 -0.063 0.000 1.065 213 I HN 0.289 nan 8.210 nan 0.000 0.418 214 E N 0.616 120.787 120.200 -0.048 0.000 2.152 214 E HA -0.174 4.175 4.350 -0.000 0.000 0.192 214 E C 2.154 178.733 176.600 -0.036 0.000 0.983 214 E CA 0.743 57.119 56.400 -0.041 0.000 0.818 214 E CB 0.211 29.892 29.700 -0.032 0.000 0.758 214 E HN 0.351 nan 8.360 nan 0.000 0.467 215 K N 0.615 120.992 120.400 -0.039 0.000 2.031 215 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 215 K C 2.057 178.631 176.600 -0.044 0.000 1.049 215 K CA 0.923 57.188 56.287 -0.037 0.000 0.939 215 K CB -0.027 32.449 32.500 -0.040 0.000 0.717 215 K HN -0.017 nan 8.250 nan 0.000 0.438 216 K N 0.687 121.051 120.400 -0.060 0.000 2.097 216 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 216 K C 2.137 178.706 176.600 -0.052 0.000 1.049 216 K CA 1.006 57.250 56.287 -0.071 0.000 0.933 216 K CB -0.020 32.420 32.500 -0.100 0.000 0.717 216 K HN 0.090 nan 8.250 nan 0.000 0.442 217 I N 1.366 121.908 120.570 -0.046 0.000 2.286 217 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 217 I C 1.646 177.754 176.117 -0.016 0.000 1.104 217 I CA 1.345 62.624 61.300 -0.035 0.000 1.397 217 I CB -0.440 37.528 38.000 -0.053 0.000 1.072 217 I HN 0.164 nan 8.210 nan 0.000 0.417 218 K N 0.863 121.255 120.400 -0.014 0.000 2.504 218 K HA -0.001 4.318 4.320 -0.000 0.000 0.195 218 K C 0.728 177.331 176.600 0.006 0.000 1.036 218 K CA 0.274 56.564 56.287 0.004 0.000 0.984 218 K CB 0.077 32.579 32.500 0.004 0.000 0.788 218 K HN 0.355 nan 8.250 nan 0.000 0.488 225 E N 1.935 122.180 120.200 0.075 0.000 2.158 225 E HA 0.123 4.473 4.350 -0.000 0.000 0.191 225 E C 1.478 178.037 176.600 -0.069 0.000 0.982 225 E CA 1.024 57.438 56.400 0.024 0.000 0.823 225 E CB -0.245 29.482 29.700 0.046 0.000 0.766 225 E HN 0.572 nan 8.360 nan 0.000 0.468 226 G N 1.519 110.207 108.800 -0.187 0.000 2.187 226 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.261 226 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.261 226 G C 0.304 174.862 174.900 -0.569 0.000 1.000 226 G CA 0.992 45.628 45.100 -0.773 0.000 0.718 226 G HN 0.498 nan 8.290 nan 0.000 0.519 227 T N -1.771 112.669 114.554 -0.189 0.000 2.829 227 T HA 0.676 5.026 4.350 -0.000 0.000 0.280 227 T C 0.101 174.837 174.700 0.059 0.000 0.999 227 T CA -0.981 61.079 62.100 -0.066 0.000 0.983 227 T CB 1.584 70.431 68.868 -0.035 0.000 0.968 227 T HN 0.413 nan 8.240 nan 0.000 0.446 228 I N 3.665 124.239 120.570 0.007 0.000 2.224 228 I HA 0.407 4.576 4.170 -0.000 0.000 0.293 228 I C 0.663 176.755 176.117 -0.042 0.000 1.155 228 I CA 0.015 61.266 61.300 -0.081 0.000 1.297 228 I CB -0.350 37.498 38.000 -0.253 0.000 1.487 228 I HN 0.475 nan 8.210 nan 0.000 0.564 229 R N 2.983 123.473 120.500 -0.016 0.000 2.744 229 R HA 0.444 4.784 4.340 -0.000 0.000 0.279 229 R C -1.028 175.300 176.300 0.047 0.000 0.977 229 R CA -0.771 55.346 56.100 0.029 0.000 0.906 229 R CB 2.097 32.413 30.300 0.028 0.000 1.197 229 R HN 0.290 nan 8.270 nan 0.000 0.463 238 I N 2.646 123.111 120.570 -0.174 0.000 2.127 238 I HA -0.144 4.026 4.170 -0.000 0.000 0.241 238 I C 2.837 178.913 176.117 -0.067 0.000 1.075 238 I CA 2.145 63.312 61.300 -0.222 0.000 1.334 238 I CB -1.055 36.744 38.000 -0.334 0.000 1.040 238 I HN 0.216 nan 8.210 nan 0.000 0.405 239 S N 0.939 116.610 115.700 -0.049 0.000 2.392 239 S HA -0.277 4.193 4.470 -0.000 0.000 0.232 239 S C 1.767 176.486 174.600 0.199 0.000 1.041 239 S CA 2.038 60.295 58.200 0.094 0.000 1.026 239 S CB -0.523 62.544 63.200 -0.222 0.000 0.845 239 S HN 0.477 nan 8.310 nan 0.000 0.465 240 N N 1.108 119.869 118.700 0.102 0.000 2.080 240 N HA -0.043 4.697 4.740 -0.000 0.000 0.189 240 N C 1.480 177.081 175.510 0.152 0.000 1.036 240 N CA 0.936 54.056 53.050 0.117 0.000 0.846 240 N CB -0.492 38.034 38.487 0.064 0.000 1.015 240 N HN 0.116 nan 8.380 nan 0.000 0.423 241 L N 0.755 122.079 121.223 0.168 0.000 2.129 241 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 241 L C 2.142 179.253 176.870 0.402 0.000 1.087 241 L CA 1.202 56.212 54.840 0.284 0.000 0.757 241 L CB -1.107 41.231 42.059 0.465 0.000 0.896 241 L HN 0.342 nan 8.230 nan 0.000 0.434 242 L N -1.298 120.151 121.223 0.376 0.000 2.095 242 L HA -0.128 4.212 4.340 -0.000 0.000 0.204 242 L C 2.287 179.306 176.870 0.248 0.000 1.080 242 L CA 0.563 55.628 54.840 0.376 0.000 0.759 242 L CB -0.357 41.865 42.059 0.272 0.000 0.914 242 L HN 0.313 nan 8.230 nan 0.000 0.439 243 N N 0.401 119.222 118.700 0.202 0.000 2.149 243 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 243 N C 1.813 177.400 175.510 0.128 0.000 1.019 243 N CA 1.429 54.558 53.050 0.131 0.000 0.857 243 N CB -0.065 38.504 38.487 0.136 0.000 0.997 243 N HN 0.347 nan 8.380 nan 0.000 0.426 244 I N -0.609 120.049 120.570 0.147 0.000 2.233 244 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 244 I C 2.115 178.306 176.117 0.123 0.000 1.093 244 I CA 0.822 62.188 61.300 0.110 0.000 1.380 244 I CB -0.493 37.555 38.000 0.079 0.000 1.067 244 I HN 0.025 nan 8.210 nan 0.000 0.413 245 Y N 1.889 122.207 120.300 0.029 0.000 2.114 245 Y HA -0.341 4.209 4.550 -0.000 0.000 0.282 245 Y C 3.068 178.987 175.900 0.032 0.000 1.165 245 Y CA 1.701 59.798 58.100 -0.005 0.000 1.148 245 Y CB -0.520 37.923 38.460 -0.029 0.000 0.972 245 Y HN 0.245 nan 8.280 nan 0.000 0.504 246 S N -1.192 114.692 115.700 0.307 0.000 2.335 246 S HA -0.174 4.296 4.470 -0.000 0.000 0.217 246 S C 2.148 176.818 174.600 0.115 0.000 1.032 246 S CA 2.162 60.472 58.200 0.183 0.000 0.985 246 S CB -1.269 61.988 63.200 0.095 0.000 0.896 246 S HN 0.615 nan 8.310 nan 0.000 0.445 247 T N 1.248 115.852 114.554 0.084 0.000 2.778 247 T HA -0.032 4.318 4.350 -0.000 0.000 0.269 247 T C 1.891 176.623 174.700 0.052 0.000 1.050 247 T CA 1.544 63.672 62.100 0.048 0.000 1.137 247 T CB -0.668 68.220 68.868 0.033 0.000 0.860 247 T HN 0.385 nan 8.240 nan 0.000 0.468 248 L N 1.192 122.457 121.223 0.070 0.000 2.145 248 L HA 0.018 4.358 4.340 -0.000 0.000 0.201 248 L C 3.241 180.143 176.870 0.055 0.000 1.075 248 L CA 1.398 56.273 54.840 0.059 0.000 0.773 248 L CB -0.619 41.453 42.059 0.023 0.000 0.936 248 L HN 0.460 nan 8.230 nan 0.000 0.451 249 S N -0.603 115.147 115.700 0.083 0.000 2.371 249 S HA -0.012 4.458 4.470 -0.000 0.000 0.224 249 S C 1.611 176.263 174.600 0.087 0.000 1.029 249 S CA 0.951 59.211 58.200 0.100 0.000 0.978 249 S CB -0.001 63.330 63.200 0.218 0.000 0.833 249 S HN 0.537 nan 8.310 nan 0.000 0.466 250 G N 0.587 109.439 108.800 0.087 0.000 2.184 250 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.206 250 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.206 250 G C 0.048 174.981 174.900 0.055 0.000 0.995 250 G CA 0.054 45.188 45.100 0.057 0.000 0.651 250 G HN 0.602 nan 8.290 nan 0.000 0.511 251 Q N 0.295 120.142 119.800 0.079 0.000 2.225 251 Q HA 0.652 4.992 4.340 -0.000 0.000 0.177 251 Q C 0.534 176.558 176.000 0.040 0.000 1.073 251 Q CA 0.209 56.046 55.803 0.058 0.000 1.134 251 Q CB 0.854 29.635 28.738 0.071 0.000 1.210 251 Q HN 0.798 nan 8.270 nan 0.000 0.599 252 S N -1.376 114.336 115.700 0.020 0.000 2.599 252 S HA 0.356 4.826 4.470 -0.000 0.000 0.294 252 S C 0.966 175.560 174.600 -0.009 0.000 1.094 252 S CA -0.833 57.366 58.200 -0.002 0.000 0.931 252 S CB 0.756 63.950 63.200 -0.010 0.000 1.093 252 S HN 0.613 nan 8.310 nan 0.000 0.488 253 I N 0.938 121.483 120.570 -0.042 0.000 2.623 253 I HA -0.194 3.976 4.170 -0.000 0.000 0.261 253 I C 1.576 177.687 176.117 -0.010 0.000 1.204 253 I CA 1.443 62.715 61.300 -0.047 0.000 1.444 253 I CB -0.819 37.076 38.000 -0.175 0.000 1.094 253 I HN 0.668 nan 8.210 nan 0.000 0.451 254 E N 0.659 120.852 120.200 -0.012 0.000 2.251 254 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 254 E C 1.906 178.510 176.600 0.008 0.000 0.964 254 E CA 0.295 56.697 56.400 0.004 0.000 0.868 254 E CB -0.170 29.529 29.700 -0.002 0.000 0.828 254 E HN 0.438 nan 8.360 nan 0.000 0.481 255 E N 0.993 121.195 120.200 0.002 0.000 2.110 255 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 255 E C 1.650 178.251 176.600 0.002 0.000 0.988 255 E CA 0.931 57.332 56.400 0.000 0.000 0.804 255 E CB -0.022 29.679 29.700 0.002 0.000 0.745 255 E HN 0.227 nan 8.360 nan 0.000 0.458 256 L N 0.062 121.294 121.223 0.015 0.000 2.341 256 L HA 0.002 4.341 4.340 -0.000 0.000 0.214 256 L C 2.292 179.240 176.870 0.129 0.000 1.115 256 L CA 0.584 55.453 54.840 0.049 0.000 0.820 256 L CB -0.029 42.027 42.059 -0.005 0.000 0.944 256 L HN 0.163 nan 8.230 nan 0.000 0.452 257 E N 0.029 120.274 120.200 0.075 0.000 2.107 257 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 257 E C 2.221 178.862 176.600 0.067 0.000 0.982 257 E CA 0.796 57.241 56.400 0.075 0.000 0.809 257 E CB 0.237 29.968 29.700 0.051 0.000 0.756 257 E HN 0.293 nan 8.360 nan 0.000 0.459 258 R N 0.305 120.827 120.500 0.037 0.000 2.075 258 R HA -0.180 4.159 4.340 -0.000 0.000 0.230 258 R C 2.536 178.834 176.300 -0.003 0.000 1.140 258 R CA 1.878 57.986 56.100 0.014 0.000 0.928 258 R CB -0.411 29.887 30.300 -0.005 0.000 0.834 258 R HN 0.186 nan 8.270 nan 0.000 0.429 259 Q N 0.266 120.037 119.800 -0.048 0.000 2.181 259 Q HA -0.161 4.178 4.340 -0.000 0.000 0.205 259 Q C -0.308 175.498 176.000 -0.323 0.000 0.980 259 Q CA 1.339 57.026 55.803 -0.193 0.000 0.862 259 Q CB 0.142 28.715 28.738 -0.274 0.000 0.905 259 Q HN 0.410 nan 8.270 nan 0.000 0.429 260 Y N 1.270 121.585 120.300 0.026 0.000 2.804 260 Y HA 0.359 4.909 4.550 -0.000 0.000 0.330 260 Y C -0.515 175.393 175.900 0.014 0.000 1.092 260 Y CA -0.802 57.325 58.100 0.045 0.000 1.315 260 Y CB 0.564 39.086 38.460 0.103 0.000 1.188 260 Y HN 0.081 nan 8.280 nan 0.000 0.512 261 E N 0.751 121.006 120.200 0.091 0.000 2.212 261 E HA 0.554 4.903 4.350 -0.000 0.000 0.270 261 E C 0.950 177.576 176.600 0.043 0.000 0.956 261 E CA -0.151 56.282 56.400 0.056 0.000 0.825 261 E CB 1.402 31.116 29.700 0.024 0.000 1.167 261 E HN 0.625 nan 8.360 nan 0.000 0.400 262 G N 3.227 112.039 108.800 0.021 0.000 2.309 262 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.286 262 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.286 262 G C -0.093 174.815 174.900 0.014 0.000 1.002 262 G CA 0.959 46.062 45.100 0.005 0.000 0.786 262 G HN 0.300 nan 8.290 nan 0.000 0.511 263 K N -0.062 120.365 120.400 0.045 0.000 2.123 263 K HA 0.643 4.963 4.320 -0.000 0.000 0.248 263 K C 0.887 177.482 176.600 -0.007 0.000 0.969 263 K CA 0.005 56.337 56.287 0.076 0.000 0.882 263 K CB 1.618 34.253 32.500 0.226 0.000 1.080 263 K HN 0.203 nan 8.250 nan 0.000 0.441 264 G N -0.175 108.616 108.800 -0.014 0.000 2.568 264 G HA2 0.234 4.194 3.960 -0.000 0.000 0.293 264 G HA3 0.234 4.194 3.960 -0.000 0.000 0.293 264 G C -0.042 174.841 174.900 -0.028 0.000 1.347 264 G CA -0.187 44.825 45.100 -0.147 0.000 1.039 264 G HN 0.449 nan 8.290 nan 0.000 0.523 265 Y N 0.216 120.531 120.300 0.024 0.000 2.420 265 Y HA 0.104 4.653 4.550 -0.000 0.000 0.292 265 Y C 2.835 178.799 175.900 0.108 0.000 1.119 265 Y CA 0.403 58.531 58.100 0.045 0.000 1.229 265 Y CB -0.745 37.724 38.460 0.015 0.000 1.026 265 Y HN 0.488 nan 8.280 nan 0.000 0.554 266 G N -0.065 108.866 108.800 0.217 0.000 2.432 266 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 266 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 266 G C 1.559 176.551 174.900 0.153 0.000 1.135 266 G CA 1.498 46.691 45.100 0.156 0.000 0.767 266 G HN 0.316 nan 8.290 nan 0.000 0.550 267 V N -0.604 119.419 119.914 0.182 0.000 2.871 267 V HA 0.090 4.209 4.120 -0.000 0.000 0.256 267 V C 2.175 178.406 176.094 0.228 0.000 1.082 267 V CA 1.101 63.530 62.300 0.214 0.000 1.105 267 V CB -0.599 31.387 31.823 0.272 0.000 0.713 267 V HN 0.315 nan 8.190 nan 0.000 0.473 268 F N 1.094 121.045 119.950 0.002 0.000 2.262 268 F HA 0.112 4.639 4.527 -0.000 0.000 0.292 268 F C 2.277 178.073 175.800 -0.008 0.000 1.081 268 F CA 1.269 59.166 58.000 -0.171 0.000 1.355 268 F CB 0.046 38.887 39.000 -0.264 0.000 1.069 268 F HN -0.092 nan 8.300 nan 0.000 0.506 269 K N 0.227 120.711 120.400 0.141 0.000 2.097 269 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 269 K C 2.243 178.827 176.600 -0.026 0.000 1.050 269 K CA 1.103 57.412 56.287 0.036 0.000 0.938 269 K CB -0.439 32.114 32.500 0.089 0.000 0.718 269 K HN 0.304 nan 8.250 nan 0.000 0.442 270 A N 1.852 124.685 122.820 0.021 0.000 1.898 270 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 270 A C 1.687 179.263 177.584 -0.013 0.000 1.181 270 A CA 1.717 53.761 52.037 0.013 0.000 0.620 270 A CB -0.320 18.711 19.000 0.052 0.000 0.819 270 A HN 0.156 nan 8.150 nan 0.000 0.442 271 D N -0.578 119.828 120.400 0.010 0.000 2.144 271 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 271 D C 1.870 178.048 176.300 -0.202 0.000 0.978 271 D CA 1.288 55.308 54.000 0.033 0.000 0.833 271 D CB -0.175 40.810 40.800 0.308 0.000 0.961 271 D HN 0.395 nan 8.370 nan 0.000 0.470 272 L N 0.594 121.611 121.223 -0.344 0.000 2.179 272 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 272 L C 2.015 178.676 176.870 -0.349 0.000 1.096 272 L CA 1.164 55.661 54.840 -0.571 0.000 0.779 272 L CB -0.247 41.496 42.059 -0.526 0.000 0.922 272 L HN -0.104 nan 8.230 nan 0.000 0.443 273 A N -1.249 121.446 122.820 -0.209 0.000 2.172 273 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 273 A C 2.087 179.591 177.584 -0.133 0.000 1.154 273 A CA 1.147 53.100 52.037 -0.140 0.000 0.701 273 A CB -0.311 18.636 19.000 -0.087 0.000 0.789 273 A HN 0.561 nan 8.150 nan 0.000 0.465 274 Q N -1.034 118.673 119.800 -0.155 0.000 2.287 274 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 274 Q C 2.362 178.274 176.000 -0.146 0.000 0.946 274 Q CA 1.484 57.215 55.803 -0.119 0.000 0.868 274 Q CB -0.825 27.863 28.738 -0.082 0.000 0.967 274 Q HN 0.629 nan 8.270 nan 0.000 0.516 275 V N -0.132 119.641 119.914 -0.236 0.000 2.828 275 V HA -0.140 3.980 4.120 -0.000 0.000 0.260 275 V C 1.892 177.876 176.094 -0.184 0.000 1.101 275 V CA 1.263 63.418 62.300 -0.242 0.000 1.123 275 V CB -0.401 31.152 31.823 -0.451 0.000 0.704 275 V HN 0.049 nan 8.190 nan 0.000 0.493 276 V N 0.324 120.128 119.914 -0.183 0.000 2.278 276 V HA -0.050 4.070 4.120 -0.000 0.000 0.238 276 V C 2.399 178.433 176.094 -0.101 0.000 1.039 276 V CA 2.076 64.300 62.300 -0.126 0.000 1.017 276 V CB -0.466 31.284 31.823 -0.121 0.000 0.657 276 V HN 0.444 nan 8.190 nan 0.000 0.462 277 I N 0.319 120.832 120.570 -0.095 0.000 2.462 277 I HA -0.301 3.869 4.170 -0.000 0.000 0.259 277 I C 2.385 178.464 176.117 -0.064 0.000 1.156 277 I CA 1.431 62.687 61.300 -0.074 0.000 1.417 277 I CB -0.246 37.716 38.000 -0.063 0.000 1.088 277 I HN 0.378 nan 8.210 nan 0.000 0.442 278 E N 0.099 120.259 120.200 -0.068 0.000 2.250 278 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 278 E C 2.051 178.624 176.600 -0.046 0.000 0.986 278 E CA 1.035 57.404 56.400 -0.051 0.000 0.849 278 E CB -0.008 29.663 29.700 -0.049 0.000 0.797 278 E HN 0.396 nan 8.360 nan 0.000 0.482 279 T N -0.120 114.400 114.554 -0.057 0.000 3.014 279 T HA 0.073 4.423 4.350 -0.000 0.000 0.263 279 T C 1.651 176.292 174.700 -0.099 0.000 1.078 279 T CA 0.460 62.530 62.100 -0.050 0.000 1.135 279 T CB 0.102 68.954 68.868 -0.026 0.000 0.895 279 T HN 0.080 nan 8.240 nan 0.000 0.480 280 L N 0.158 121.314 121.223 -0.113 0.000 2.529 280 L HA 0.331 4.670 4.340 -0.000 0.000 0.223 280 L C 2.626 179.444 176.870 -0.088 0.000 1.113 280 L CA 0.240 54.996 54.840 -0.140 0.000 0.861 280 L CB -0.205 41.770 42.059 -0.140 0.000 1.012 280 L HN 0.110 nan 8.230 nan 0.000 0.461 281 R N 0.821 121.288 120.500 -0.055 0.000 2.127 281 R HA -0.011 4.329 4.340 -0.000 0.000 0.217 281 R C -0.674 175.619 176.300 -0.012 0.000 1.074 281 R CA 0.619 56.705 56.100 -0.023 0.000 0.991 281 R CB -0.477 29.811 30.300 -0.019 0.000 0.895 281 R HN 0.133 nan 8.270 nan 0.000 0.450 282 P HA -0.071 nan 4.420 nan 0.000 0.221 282 P C 0.858 178.160 177.300 0.003 0.000 1.150 282 P CA 1.233 64.328 63.100 -0.009 0.000 0.800 282 P CB 0.132 31.828 31.700 -0.005 0.000 0.787 283 I N -0.949 119.609 120.570 -0.020 0.000 2.429 283 I HA -0.101 4.068 4.170 -0.000 0.000 0.247 283 I C 2.339 178.468 176.117 0.020 0.000 1.099 283 I CA 0.877 62.164 61.300 -0.023 0.000 1.422 283 I CB -0.573 37.346 38.000 -0.133 0.000 1.112 283 I HN -0.139 nan 8.210 nan 0.000 0.430 284 Q N 0.556 120.352 119.800 -0.007 0.000 2.291 284 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 284 Q C 1.762 177.891 176.000 0.214 0.000 0.976 284 Q CA 1.350 57.179 55.803 0.044 0.000 0.875 284 Q CB -0.008 28.754 28.738 0.040 0.000 0.927 284 Q HN 0.500 nan 8.270 nan 0.000 0.450 285 E N 0.107 120.391 120.200 0.140 0.000 2.140 285 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 285 E C 1.799 178.458 176.600 0.099 0.000 0.973 285 E CA 0.283 56.760 56.400 0.128 0.000 0.829 285 E CB 0.293 30.008 29.700 0.024 0.000 0.781 285 E HN 0.168 nan 8.360 nan 0.000 0.466 286 R N -0.611 119.956 120.500 0.110 0.000 2.148 286 R HA -0.117 4.223 4.340 -0.000 0.000 0.223 286 R C 2.030 178.535 176.300 0.341 0.000 1.088 286 R CA 1.047 57.253 56.100 0.176 0.000 0.985 286 R CB -0.221 30.221 30.300 0.237 0.000 0.880 286 R HN 0.252 nan 8.270 nan 0.000 0.451 287 Y N 0.884 121.267 120.300 0.139 0.000 2.089 287 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 287 Y C 2.198 178.139 175.900 0.068 0.000 1.139 287 Y CA 1.664 59.798 58.100 0.057 0.000 1.123 287 Y CB -0.267 38.094 38.460 -0.166 0.000 0.980 287 Y HN 0.094 nan 8.280 nan 0.000 0.493 288 H N -1.144 118.021 119.070 0.158 0.000 2.456 288 H HA -0.147 4.409 4.556 -0.000 0.000 0.296 288 H C 2.107 177.450 175.328 0.025 0.000 1.079 288 H CA 1.805 57.873 56.048 0.034 0.000 1.322 288 H CB -0.335 29.528 29.762 0.168 0.000 1.388 288 H HN 0.622 nan 8.280 nan 0.000 0.538 289 H N -0.816 118.284 119.070 0.051 0.000 2.317 289 H HA -0.092 4.463 4.556 -0.000 0.000 0.304 289 H C 0.627 175.883 175.328 -0.120 0.000 1.067 289 H CA 0.084 56.095 56.048 -0.062 0.000 1.352 289 H CB 0.048 29.731 29.762 -0.132 0.000 1.398 289 H HN 0.198 nan 8.280 nan 0.000 0.510 293 S N 0.637 116.282 115.700 -0.090 0.000 2.612 293 S HA 0.025 4.494 4.470 -0.000 0.000 0.253 293 S C 1.012 175.603 174.600 -0.015 0.000 1.346 293 S CA 0.482 58.626 58.200 -0.094 0.000 0.976 293 S CB 0.671 63.776 63.200 -0.157 0.000 0.949 293 S HN 0.410 nan 8.310 nan 0.000 0.584 294 E N -0.682 119.515 120.200 -0.005 0.000 2.514 294 E HA 0.098 4.448 4.350 -0.000 0.000 0.215 294 E C 1.286 177.924 176.600 0.064 0.000 0.946 294 E CA 0.302 56.718 56.400 0.027 0.000 1.038 294 E CB -0.365 29.340 29.700 0.008 0.000 1.069 294 E HN 0.789 nan 8.360 nan 0.000 0.503 295 E N 1.416 121.658 120.200 0.069 0.000 2.409 295 E HA -0.126 4.224 4.350 -0.000 0.000 0.198 295 E C 1.844 178.614 176.600 0.284 0.000 1.024 295 E CA 0.312 56.791 56.400 0.132 0.000 0.861 295 E CB -0.102 29.642 29.700 0.075 0.000 0.788 295 E HN 0.248 nan 8.360 nan 0.000 0.521 296 L N 0.812 122.216 121.223 0.301 0.000 1.994 296 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 296 L C 1.705 178.659 176.870 0.141 0.000 1.071 296 L CA 2.110 57.137 54.840 0.312 0.000 0.745 296 L CB -0.596 41.610 42.059 0.245 0.000 0.892 296 L HN 0.133 nan 8.230 nan 0.000 0.431 297 D N -0.771 119.690 120.400 0.102 0.000 2.218 297 D HA -0.162 4.478 4.640 -0.000 0.000 0.204 297 D C 2.218 178.558 176.300 0.067 0.000 0.976 297 D CA 0.898 54.937 54.000 0.065 0.000 0.853 297 D CB 0.165 40.996 40.800 0.050 0.000 0.939 297 D HN 0.438 nan 8.370 nan 0.000 0.481 298 R N 0.018 120.570 120.500 0.087 0.000 2.075 298 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 298 R C 2.478 178.827 176.300 0.082 0.000 1.114 298 R CA 0.483 56.631 56.100 0.080 0.000 0.972 298 R CB -0.233 30.119 30.300 0.086 0.000 0.869 298 R HN 0.037 nan 8.270 nan 0.000 0.437 299 V N 1.800 121.778 119.914 0.106 0.000 2.469 299 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 299 V C 2.257 178.371 176.094 0.035 0.000 1.064 299 V CA 1.632 63.974 62.300 0.070 0.000 1.066 299 V CB -0.532 31.314 31.823 0.039 0.000 0.667 299 V HN 0.237 nan 8.190 nan 0.000 0.461 300 L N -0.259 120.984 121.223 0.035 0.000 2.007 300 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 300 L C 2.423 179.333 176.870 0.067 0.000 1.073 300 L CA 1.661 56.528 54.840 0.046 0.000 0.744 300 L CB -0.845 41.236 42.059 0.037 0.000 0.898 300 L HN 0.250 nan 8.230 nan 0.000 0.435 301 D N -0.108 120.328 120.400 0.059 0.000 2.172 301 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 301 D C 2.040 178.371 176.300 0.051 0.000 0.999 301 D CA 1.290 55.324 54.000 0.056 0.000 0.856 301 D CB -0.123 40.706 40.800 0.047 0.000 0.934 301 D HN 0.196 nan 8.370 nan 0.000 0.453 302 E N -0.284 119.945 120.200 0.048 0.000 2.435 302 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 302 E C 1.967 178.587 176.600 0.034 0.000 1.029 302 E CA 0.728 57.150 56.400 0.038 0.000 0.865 302 E CB -0.294 29.427 29.700 0.037 0.000 0.833 302 E HN 0.254 nan 8.360 nan 0.000 0.510 303 G N -0.042 108.790 108.800 0.053 0.000 2.411 303 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.213 303 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.213 303 G C 1.564 176.503 174.900 0.065 0.000 1.166 303 G CA 0.485 45.627 45.100 0.071 0.000 0.802 303 G HN 0.343 nan 8.290 nan 0.000 0.533 304 A N 0.263 123.146 122.820 0.105 0.000 2.119 304 A HA 0.202 4.522 4.320 -0.000 0.000 0.216 304 A C 2.077 179.679 177.584 0.030 0.000 1.152 304 A CA 1.670 53.768 52.037 0.102 0.000 0.708 304 A CB -0.069 19.024 19.000 0.155 0.000 0.805 304 A HN 0.291 nan 8.150 nan 0.000 0.460 305 E N -0.087 120.126 120.200 0.022 0.000 2.276 305 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 305 E C 1.892 178.492 176.600 -0.001 0.000 0.983 305 E CA 0.608 57.017 56.400 0.015 0.000 0.861 305 E CB 0.035 29.748 29.700 0.022 0.000 0.817 305 E HN 0.551 nan 8.360 nan 0.000 0.485 306 K N 0.289 120.680 120.400 -0.014 0.000 2.001 306 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 306 K C 2.153 178.745 176.600 -0.014 0.000 1.048 306 K CA 1.224 57.504 56.287 -0.013 0.000 0.932 306 K CB -0.210 32.273 32.500 -0.028 0.000 0.715 306 K HN 0.088 nan 8.250 nan 0.000 0.437 307 A N 1.946 124.699 122.820 -0.112 0.000 1.877 307 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 307 A C 1.935 179.521 177.584 0.003 0.000 1.186 307 A CA 2.017 53.950 52.037 -0.172 0.000 0.620 307 A CB -0.922 17.560 19.000 -0.863 0.000 0.822 307 A HN 0.362 nan 8.150 nan 0.000 0.443 308 N N -0.873 117.816 118.700 -0.017 0.000 2.094 308 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 308 N C 1.973 177.484 175.510 0.001 0.000 1.023 308 N CA 1.611 54.668 53.050 0.011 0.000 0.857 308 N CB -0.148 38.353 38.487 0.023 0.000 1.013 308 N HN 0.483 nan 8.380 nan 0.000 0.426 309 R N -0.167 120.338 120.500 0.009 0.000 2.096 309 R HA -0.081 4.258 4.340 -0.000 0.000 0.235 309 R C 1.975 178.278 176.300 0.006 0.000 1.127 309 R CA 1.102 57.206 56.100 0.007 0.000 0.968 309 R CB -0.301 30.007 30.300 0.014 0.000 0.861 309 R HN 0.148 nan 8.270 nan 0.000 0.440 310 V N 0.743 120.682 119.914 0.041 0.000 2.283 310 V HA -0.157 3.963 4.120 -0.000 0.000 0.243 310 V C 2.454 178.501 176.094 -0.078 0.000 1.039 310 V CA 1.843 64.173 62.300 0.050 0.000 1.016 310 V CB -0.813 31.137 31.823 0.210 0.000 0.650 310 V HN 0.360 nan 8.190 nan 0.000 0.449 311 A N -0.349 122.374 122.820 -0.160 0.000 1.851 311 A HA -0.261 4.058 4.320 -0.000 0.000 0.216 311 A C 2.501 179.944 177.584 -0.235 0.000 1.195 311 A CA 2.370 54.173 52.037 -0.390 0.000 0.622 311 A CB -1.172 17.542 19.000 -0.477 0.000 0.831 311 A HN 0.428 nan 8.150 nan 0.000 0.444 312 S N -0.417 115.198 115.700 -0.141 0.000 2.399 312 S HA -0.211 4.259 4.470 -0.000 0.000 0.235 312 S C 1.249 175.791 174.600 -0.097 0.000 1.063 312 S CA 1.732 59.875 58.200 -0.096 0.000 1.070 312 S CB -0.430 62.738 63.200 -0.054 0.000 0.904 312 S HN 0.740 nan 8.310 nan 0.000 0.456 316 R N 1.273 121.719 120.500 -0.089 0.000 2.120 316 R HA -0.025 4.314 4.340 -0.000 0.000 0.234 316 R C 1.121 177.386 176.300 -0.057 0.000 1.123 316 R CA 1.130 57.193 56.100 -0.062 0.000 0.975 316 R CB 0.052 30.320 30.300 -0.054 0.000 0.866 316 R HN 0.412 nan 8.270 nan 0.000 0.446 320 Q N 2.066 121.864 119.800 -0.004 0.000 2.167 320 Q HA 0.095 4.434 4.340 -0.000 0.000 0.202 320 Q C 0.843 176.861 176.000 0.030 0.000 0.970 320 Q CA 1.406 57.215 55.803 0.008 0.000 0.855 320 Q CB 0.078 28.816 28.738 -0.001 0.000 0.911 320 Q HN 0.204 nan 8.270 nan 0.000 0.438 324 L N 1.638 122.882 121.223 0.035 0.000 2.410 324 L HA 0.467 4.807 4.340 -0.000 0.000 0.273 324 L C 1.608 178.490 176.870 0.020 0.000 1.144 324 L CA 0.994 55.853 54.840 0.032 0.000 0.863 324 L CB 0.573 42.650 42.059 0.031 0.000 1.140 324 L HN 0.503 nan 8.230 nan 0.000 0.463 325 G N 4.263 113.074 108.800 0.019 0.000 2.536 325 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.280 325 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.280 325 G C -0.063 174.843 174.900 0.009 0.000 1.152 325 G CA 0.277 45.383 45.100 0.010 0.000 0.970 325 G HN 0.707 nan 8.290 nan 0.000 0.549 326 R N 0.000 120.503 120.500 0.005 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 R CA 0.000 56.102 56.100 0.004 0.000 0.921 326 R CB 0.000 30.301 30.300 0.002 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535