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 3gr4_1_D DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTGL IXXXXXXXVE LKKGATLKIT LDNAYMEKCD ENILWLDYKN DATA SEQUENCE ICKVVEVGSK IYVDDGLISL QVKQKXXDFL VTEVENGGSL GSKKGVNLPG DATA SEQUENCE AAVDLPAVSE KDIQDLKFGV EQDVDMVFAS FIRKASDVHE VRKVLGEKGK DATA SEQUENCE NIKIISKIEN HEGVRRFDEI LEASDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNRAGKP VICATQMLES MIKKPRPTRA EGSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGDYPLE AVRMQHLIAR EAEAAIYHLQ LFEELRRLAP ITSDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRSAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE GWRPGSGFTN TMRVVPVP 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.017 176.000 0.029 0.000 1.003 14 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 14 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 15 T N 0.070 114.642 114.554 0.030 0.000 2.788 15 T HA 0.376 4.727 4.350 0.001 0.000 0.287 15 T C 0.779 175.508 174.700 0.049 0.000 1.007 15 T CA 1.011 63.132 62.100 0.034 0.000 1.005 15 T CB 0.892 69.778 68.868 0.030 0.000 1.012 15 T HN 1.737 nan 8.240 nan 0.000 0.530 16 Q N -0.036 119.793 119.800 0.048 0.000 2.437 16 Q HA -0.326 4.014 4.340 0.001 0.000 0.274 16 Q C -0.181 175.873 176.000 0.091 0.000 1.165 16 Q CA 0.853 56.694 55.803 0.064 0.000 0.925 16 Q CB -2.266 26.508 28.738 0.060 0.000 1.327 16 Q HN 0.793 nan 8.270 nan 0.000 0.505 17 Q N -1.914 117.933 119.800 0.078 0.000 2.457 17 Q HA -0.212 4.128 4.340 0.001 0.000 0.283 17 Q C 0.709 176.786 176.000 0.128 0.000 1.234 17 Q CA 1.524 57.379 55.803 0.086 0.000 0.877 17 Q CB -2.087 26.698 28.738 0.078 0.000 1.250 17 Q HN 0.769 nan 8.270 nan 0.000 0.481 18 L N -1.160 120.137 121.223 0.124 0.000 2.291 18 L HA -0.148 4.192 4.340 0.001 0.000 0.214 18 L C 2.246 179.220 176.870 0.173 0.000 1.120 18 L CA 1.194 56.117 54.840 0.139 0.000 0.799 18 L CB -0.331 41.792 42.059 0.105 0.000 0.925 18 L HN 0.325 nan 8.230 nan 0.000 0.446 19 H N 0.533 119.632 119.070 0.049 0.000 2.326 19 H HA -0.110 4.447 4.556 0.001 0.000 0.301 19 H C 2.150 177.508 175.328 0.049 0.000 1.081 19 H CA 1.510 57.580 56.048 0.036 0.000 1.334 19 H CB 0.067 29.834 29.762 0.007 0.000 1.385 19 H HN 0.238 nan 8.280 nan 0.000 0.504 20 A N 0.770 123.580 122.820 -0.017 0.000 1.933 20 A HA -0.055 4.266 4.320 0.001 0.000 0.218 20 A C 2.626 180.353 177.584 0.238 0.000 1.175 20 A CA 1.686 53.676 52.037 -0.078 0.000 0.628 20 A CB -1.246 17.597 19.000 -0.261 0.000 0.814 20 A HN 0.589 nan 8.150 nan 0.000 0.444 21 A N -1.023 121.956 122.820 0.266 0.000 1.978 21 A HA -0.130 4.190 4.320 0.001 0.000 0.220 21 A C 1.986 179.720 177.584 0.251 0.000 1.170 21 A CA 1.896 54.125 52.037 0.320 0.000 0.636 21 A CB -0.402 18.743 19.000 0.241 0.000 0.810 21 A HN 0.430 nan 8.150 nan 0.000 0.448 22 M N -0.455 119.242 119.600 0.162 0.000 2.556 22 M HA 0.230 4.710 4.480 0.001 0.000 0.245 22 M C 1.091 177.453 176.300 0.104 0.000 1.128 22 M CA 0.045 55.415 55.300 0.116 0.000 1.069 22 M CB -1.392 31.267 32.600 0.099 0.000 1.469 22 M HN 0.381 nan 8.290 nan 0.000 0.494 23 A N 1.210 124.096 122.820 0.110 0.000 2.511 23 A HA 0.066 4.387 4.320 0.001 0.000 0.242 23 A C 0.686 178.378 177.584 0.179 0.000 1.069 23 A CA 0.024 52.099 52.037 0.063 0.000 0.763 23 A CB 0.141 19.113 19.000 -0.048 0.000 1.001 23 A HN 0.279 nan 8.150 nan 0.000 0.498 24 D N 0.236 120.702 120.400 0.110 0.000 2.347 24 D HA 0.049 4.689 4.640 0.001 0.000 0.213 24 D C 0.885 177.289 176.300 0.172 0.000 0.985 24 D CA 1.697 55.777 54.000 0.134 0.000 0.879 24 D CB 0.085 40.928 40.800 0.072 0.000 0.919 24 D HN 0.734 nan 8.370 nan 0.000 0.526 25 T N -3.809 110.816 114.554 0.118 0.000 2.906 25 T HA 0.303 4.653 4.350 0.001 0.000 0.295 25 T C 0.672 175.323 174.700 -0.080 0.000 1.075 25 T CA -0.906 61.255 62.100 0.102 0.000 1.005 25 T CB 1.346 70.242 68.868 0.047 0.000 1.136 25 T HN -0.138 nan 8.240 nan 0.000 0.498 26 F N 1.011 120.860 119.950 -0.168 0.000 2.102 26 F HA -0.004 4.523 4.527 0.000 0.000 0.298 26 F C 1.963 177.645 175.800 -0.198 0.000 1.105 26 F CA 1.343 59.126 58.000 -0.362 0.000 1.239 26 F CB -0.195 38.729 39.000 -0.127 0.000 0.991 26 F HN 0.538 nan 8.300 nan 0.000 0.474 27 L N 0.958 122.133 121.223 -0.079 0.000 2.012 27 L HA -0.229 4.112 4.340 0.001 0.000 0.210 27 L C 2.253 178.990 176.870 -0.221 0.000 1.073 27 L CA 2.399 57.161 54.840 -0.130 0.000 0.748 27 L CB -1.141 40.907 42.059 -0.018 0.000 0.891 27 L HN 0.261 nan 8.230 nan 0.000 0.431 28 E N -1.441 118.651 120.200 -0.181 0.000 2.150 28 E HA -0.281 4.070 4.350 0.001 0.000 0.193 28 E C 2.201 178.639 176.600 -0.269 0.000 0.985 28 E CA 1.460 57.750 56.400 -0.183 0.000 0.814 28 E CB -0.306 29.324 29.700 -0.118 0.000 0.752 28 E HN 0.731 nan 8.360 nan 0.000 0.466 29 H N -0.169 118.606 119.070 -0.493 0.000 2.289 29 H HA -0.127 4.429 4.556 0.001 0.000 0.296 29 H C 1.894 176.913 175.328 -0.515 0.000 1.091 29 H CA 2.603 58.302 56.048 -0.581 0.000 1.274 29 H CB -0.171 28.981 29.762 -1.017 0.000 1.364 29 H HN 0.186 nan 8.280 nan 0.000 0.490 30 M N -0.724 118.461 119.600 -0.691 0.000 2.080 30 M HA -0.229 4.251 4.480 0.001 0.000 0.260 30 M C 2.562 178.648 176.300 -0.357 0.000 1.068 30 M CA 1.698 56.671 55.300 -0.546 0.000 1.109 30 M CB -0.397 31.939 32.600 -0.439 0.000 1.342 30 M HN 0.425 nan 8.290 nan 0.000 0.405 31 C N -0.058 119.074 119.300 -0.281 0.000 2.409 31 C HA -0.121 4.340 4.460 0.001 0.000 0.284 31 C C 2.493 177.380 174.990 -0.172 0.000 1.354 31 C CA 0.869 59.776 59.018 -0.185 0.000 1.787 31 C CB -1.352 26.304 27.740 -0.140 0.000 1.900 31 C HN 0.464 nan 8.230 nan 0.000 0.520 32 R N -0.173 120.184 120.500 -0.238 0.000 2.312 32 R HA 0.231 4.572 4.340 0.001 0.000 0.205 32 R C 0.188 176.390 176.300 -0.164 0.000 0.904 32 R CA -0.132 55.858 56.100 -0.183 0.000 1.052 32 R CB -0.046 30.076 30.300 -0.297 0.000 1.014 32 R HN 0.468 nan 8.270 nan 0.000 0.503 33 L N 2.354 123.428 121.223 -0.248 0.000 2.559 33 L HA -0.041 4.300 4.340 0.001 0.000 0.274 33 L C -0.106 176.704 176.870 -0.100 0.000 1.205 33 L CA 0.447 55.167 54.840 -0.199 0.000 0.907 33 L CB 0.043 41.960 42.059 -0.236 0.000 1.153 33 L HN -0.029 nan 8.230 nan 0.000 0.490 34 D N 3.596 123.961 120.400 -0.058 0.000 2.542 34 D HA 0.205 4.846 4.640 0.001 0.000 0.252 34 D C 0.772 177.061 176.300 -0.019 0.000 1.222 34 D CA -0.592 53.392 54.000 -0.026 0.000 0.895 34 D CB 1.333 42.133 40.800 0.001 0.000 1.207 34 D HN 0.452 nan 8.370 nan 0.000 0.558 35 I N -0.056 120.502 120.570 -0.021 0.000 2.850 35 I HA -0.006 4.165 4.170 0.001 0.000 0.266 35 I C 0.250 176.362 176.117 -0.007 0.000 1.257 35 I CA 0.934 62.225 61.300 -0.015 0.000 1.465 35 I CB 0.192 38.182 38.000 -0.016 0.000 1.091 35 I HN 0.054 nan 8.210 nan 0.000 0.467 36 D N 1.119 121.516 120.400 -0.006 0.000 2.368 36 D HA 0.093 4.734 4.640 0.001 0.000 0.218 36 D C 0.488 176.790 176.300 0.003 0.000 1.112 36 D CA 0.284 54.282 54.000 -0.002 0.000 0.834 36 D CB 0.586 41.383 40.800 -0.005 0.000 0.953 36 D HN 0.250 nan 8.370 nan 0.000 0.505 37 S N 2.301 118.005 115.700 0.006 0.000 2.464 37 S HA 0.343 4.814 4.470 0.001 0.000 0.313 37 S C -2.604 172.006 174.600 0.017 0.000 1.078 37 S CA -1.471 56.738 58.200 0.015 0.000 1.096 37 S CB 0.668 63.882 63.200 0.024 0.000 1.032 37 S HN -0.170 nan 8.310 nan 0.000 0.498 38 P HA 0.310 nan 4.420 nan 0.000 0.271 38 P C -2.556 174.758 177.300 0.023 0.000 1.216 38 P CA -1.424 61.687 63.100 0.018 0.000 0.776 38 P CB 0.016 31.726 31.700 0.017 0.000 0.881 39 P HA 0.188 nan 4.420 nan 0.000 0.276 39 P C 0.283 177.598 177.300 0.026 0.000 1.261 39 P CA -0.436 62.679 63.100 0.025 0.000 0.800 39 P CB 0.513 32.222 31.700 0.015 0.000 1.066 40 I N -2.363 118.222 120.570 0.025 0.000 3.327 40 I HA 0.062 4.232 4.170 0.001 0.000 0.280 40 I C 1.052 177.189 176.117 0.033 0.000 1.207 40 I CA -0.217 61.096 61.300 0.022 0.000 1.280 40 I CB -0.681 37.317 38.000 -0.004 0.000 1.417 40 I HN 0.186 nan 8.210 nan 0.000 0.639 41 T N 2.058 116.646 114.554 0.056 0.000 2.777 41 T HA 0.028 4.379 4.350 0.001 0.000 0.266 41 T C 1.078 175.851 174.700 0.121 0.000 1.040 41 T CA 1.132 63.301 62.100 0.115 0.000 1.141 41 T CB -0.356 68.620 68.868 0.181 0.000 0.868 41 T HN 0.763 nan 8.240 nan 0.000 0.444 42 A N 2.379 125.172 122.820 -0.046 0.000 2.520 42 A HA 0.385 4.706 4.320 0.001 0.000 0.245 42 A C 0.574 178.225 177.584 0.112 0.000 1.072 42 A CA -0.157 51.752 52.037 -0.214 0.000 0.761 42 A CB 0.082 18.544 19.000 -0.896 0.000 1.004 42 A HN 0.242 nan 8.150 nan 0.000 0.499 43 R N 2.790 123.510 120.500 0.367 0.000 2.360 43 R HA 0.218 4.559 4.340 0.001 0.000 0.318 43 R C -0.631 175.823 176.300 0.258 0.000 0.950 43 R CA -0.600 55.653 56.100 0.255 0.000 0.837 43 R CB 0.754 31.161 30.300 0.179 0.000 1.165 43 R HN 0.845 nan 8.270 nan 0.000 0.458 44 N N 1.187 119.975 118.700 0.146 0.000 2.395 44 N HA -0.012 4.729 4.740 0.001 0.000 0.175 44 N C -0.259 175.201 175.510 -0.083 0.000 1.029 44 N CA 0.761 53.812 53.050 0.003 0.000 0.897 44 N CB 0.329 38.881 38.487 0.108 0.000 0.991 44 N HN 0.458 nan 8.380 nan 0.000 0.441 45 T N 0.840 115.382 114.554 -0.020 0.000 2.761 45 T HA 0.396 4.747 4.350 0.001 0.000 0.296 45 T C 0.752 175.435 174.700 -0.028 0.000 0.934 45 T CA -0.590 61.499 62.100 -0.018 0.000 1.091 45 T CB 1.175 70.044 68.868 0.002 0.000 0.896 45 T HN 0.113 nan 8.240 nan 0.000 0.515 46 G N 2.644 111.425 108.800 -0.031 0.000 2.491 46 G HA2 0.479 4.440 3.960 0.001 0.000 0.242 46 G HA3 0.479 4.440 3.960 0.001 0.000 0.242 46 G C -0.392 174.493 174.900 -0.024 0.000 1.266 46 G CA -0.514 44.569 45.100 -0.030 0.000 0.844 46 G HN 0.759 nan 8.290 nan 0.000 0.571 47 I N 1.843 122.390 120.570 -0.038 0.000 2.389 47 I HA 0.293 4.464 4.170 0.001 0.000 0.288 47 I C -0.201 175.906 176.117 -0.016 0.000 0.999 47 I CA -0.447 60.844 61.300 -0.014 0.000 1.129 47 I CB 1.769 39.770 38.000 0.000 0.000 1.288 47 I HN 0.219 nan 8.210 nan 0.000 0.444 48 I N 5.746 126.328 120.570 0.020 0.000 2.321 48 I HA 0.336 4.507 4.170 0.001 0.000 0.291 48 I C -0.633 175.522 176.117 0.064 0.000 0.998 48 I CA -0.374 60.964 61.300 0.062 0.000 1.227 48 I CB 1.265 39.337 38.000 0.121 0.000 1.368 48 I HN 0.519 nan 8.210 nan 0.000 0.466 49 C N 4.102 123.438 119.300 0.060 0.000 2.345 49 C HA 0.372 4.833 4.460 0.001 0.000 0.323 49 C C 0.642 175.678 174.990 0.077 0.000 1.276 49 C CA -0.623 58.431 59.018 0.059 0.000 1.543 49 C CB 1.007 28.769 27.740 0.038 0.000 2.211 49 C HN 0.676 nan 8.230 nan 0.000 0.493 50 T N 5.263 119.870 114.554 0.089 0.000 2.834 50 T HA 0.259 4.610 4.350 0.001 0.000 0.298 50 T C 0.298 175.052 174.700 0.090 0.000 0.966 50 T CA 0.083 62.243 62.100 0.101 0.000 1.141 50 T CB -0.033 68.901 68.868 0.110 0.000 0.905 50 T HN 0.361 nan 8.240 nan 0.000 0.535 51 I N 3.246 123.874 120.570 0.096 0.000 2.385 51 I HA 0.661 4.832 4.170 0.001 0.000 0.294 51 I C 0.924 177.114 176.117 0.122 0.000 0.988 51 I CA -0.144 61.210 61.300 0.090 0.000 1.265 51 I CB 0.812 38.856 38.000 0.073 0.000 1.388 51 I HN 0.822 nan 8.210 nan 0.000 0.480 52 G N 6.328 115.193 108.800 0.108 0.000 2.664 52 G HA2 0.408 4.369 3.960 0.001 0.000 0.303 52 G HA3 0.408 4.369 3.960 0.001 0.000 0.303 52 G C -2.631 172.335 174.900 0.111 0.000 1.243 52 G CA -0.271 44.914 45.100 0.143 0.000 0.826 52 G HN 0.252 nan 8.290 nan 0.000 0.498 53 P HA -0.029 nan 4.420 nan 0.000 0.216 53 P C 1.897 179.222 177.300 0.042 0.000 1.150 53 P CA 2.393 65.541 63.100 0.080 0.000 0.843 53 P CB 0.084 31.819 31.700 0.057 0.000 0.787 54 A N -0.679 122.162 122.820 0.034 0.000 2.119 54 A HA -0.035 4.286 4.320 0.001 0.000 0.217 54 A C 1.786 179.380 177.584 0.018 0.000 1.153 54 A CA 1.769 53.815 52.037 0.015 0.000 0.692 54 A CB -0.793 18.213 19.000 0.009 0.000 0.799 54 A HN 0.338 nan 8.150 nan 0.000 0.458 55 S N -1.595 114.123 115.700 0.030 0.000 2.893 55 S HA 0.118 4.589 4.470 0.001 0.000 0.258 55 S C 1.132 175.747 174.600 0.024 0.000 1.034 55 S CA 0.062 58.279 58.200 0.029 0.000 1.167 55 S CB -0.181 63.042 63.200 0.038 0.000 1.137 55 S HN 0.729 nan 8.310 nan 0.000 0.650 56 R N 1.834 122.343 120.500 0.016 0.000 2.334 56 R HA 0.251 4.591 4.340 0.001 0.000 0.216 56 R C 0.604 176.893 176.300 -0.018 0.000 0.905 56 R CA 0.438 56.534 56.100 -0.007 0.000 1.064 56 R CB -0.265 30.012 30.300 -0.039 0.000 1.046 56 R HN 0.355 nan 8.270 nan 0.000 0.508 57 S N 0.016 115.712 115.700 -0.007 0.000 2.572 57 S HA 0.069 4.540 4.470 0.001 0.000 0.279 57 S C 1.411 176.011 174.600 0.001 0.000 1.341 57 S CA -0.678 57.518 58.200 -0.007 0.000 1.043 57 S CB 1.766 64.965 63.200 -0.003 0.000 0.887 57 S HN -0.004 nan 8.310 nan 0.000 0.516 58 V N 2.193 122.106 119.914 -0.003 0.000 2.332 58 V HA -0.123 3.997 4.120 0.001 0.000 0.248 58 V C 2.709 178.809 176.094 0.010 0.000 1.055 58 V CA 2.052 64.354 62.300 0.003 0.000 1.038 58 V CB -0.938 30.881 31.823 -0.007 0.000 0.651 58 V HN 0.849 nan 8.190 nan 0.000 0.450 59 E N 0.030 120.234 120.200 0.005 0.000 2.072 59 E HA -0.142 4.209 4.350 0.001 0.000 0.191 59 E C 2.354 178.969 176.600 0.026 0.000 0.985 59 E CA 1.767 58.173 56.400 0.010 0.000 0.801 59 E CB -0.595 29.107 29.700 0.004 0.000 0.750 59 E HN 0.603 nan 8.360 nan 0.000 0.452 60 T N 1.900 116.467 114.554 0.022 0.000 2.777 60 T HA -0.042 4.309 4.350 0.001 0.000 0.266 60 T C 2.164 176.888 174.700 0.040 0.000 1.040 60 T CA 0.595 62.711 62.100 0.028 0.000 1.141 60 T CB -0.215 68.664 68.868 0.019 0.000 0.868 60 T HN 0.064 nan 8.240 nan 0.000 0.444 61 L N 0.561 121.809 121.223 0.041 0.000 2.079 61 L HA -0.152 4.189 4.340 0.001 0.000 0.210 61 L C 2.632 179.559 176.870 0.095 0.000 1.081 61 L CA 1.423 56.295 54.840 0.055 0.000 0.752 61 L CB -0.467 41.621 42.059 0.048 0.000 0.896 61 L HN 0.236 nan 8.230 nan 0.000 0.433 62 K N -0.435 120.036 120.400 0.118 0.000 2.057 62 K HA -0.166 4.154 4.320 0.001 0.000 0.207 62 K C 2.063 178.782 176.600 0.199 0.000 1.049 62 K CA 1.161 57.585 56.287 0.228 0.000 0.931 62 K CB -0.084 32.507 32.500 0.152 0.000 0.714 62 K HN 0.226 nan 8.250 nan 0.000 0.440 63 E N 0.445 120.712 120.200 0.111 0.000 2.150 63 E HA -0.118 4.233 4.350 0.001 0.000 0.193 63 E C 1.994 178.615 176.600 0.036 0.000 0.985 63 E CA 0.906 57.349 56.400 0.071 0.000 0.814 63 E CB -0.062 29.669 29.700 0.051 0.000 0.752 63 E HN 0.310 nan 8.360 nan 0.000 0.466 64 M N 0.142 119.764 119.600 0.036 0.000 2.117 64 M HA -0.113 4.368 4.480 0.001 0.000 0.262 64 M C 2.479 178.765 176.300 -0.023 0.000 1.065 64 M CA 1.142 56.450 55.300 0.012 0.000 1.114 64 M CB -0.764 31.848 32.600 0.020 0.000 1.361 64 M HN 0.086 nan 8.290 nan 0.000 0.408 65 I N 0.041 120.599 120.570 -0.021 0.000 2.226 65 I HA -0.310 3.861 4.170 0.001 0.000 0.245 65 I C 2.330 178.342 176.117 -0.175 0.000 1.100 65 I CA 1.341 62.578 61.300 -0.105 0.000 1.374 65 I CB -0.344 37.592 38.000 -0.107 0.000 1.057 65 I HN 0.289 nan 8.210 nan 0.000 0.413 66 K N 0.259 120.579 120.400 -0.132 0.000 2.097 66 K HA -0.092 4.228 4.320 0.001 0.000 0.206 66 K C 2.129 178.652 176.600 -0.129 0.000 1.049 66 K CA 1.419 57.621 56.287 -0.140 0.000 0.933 66 K CB -0.129 32.348 32.500 -0.039 0.000 0.717 66 K HN 0.139 nan 8.250 nan 0.000 0.442 67 S N -0.885 114.759 115.700 -0.093 0.000 2.489 67 S HA 0.025 4.495 4.470 0.001 0.000 0.228 67 S C 1.216 175.724 174.600 -0.154 0.000 0.995 67 S CA 0.943 59.083 58.200 -0.099 0.000 0.934 67 S CB 0.497 63.677 63.200 -0.034 0.000 0.771 67 S HN 0.634 nan 8.310 nan 0.000 0.522 68 G N 0.785 109.496 108.800 -0.148 0.000 2.273 68 G HA2 -0.167 3.793 3.960 0.001 0.000 0.162 68 G HA3 -0.167 3.793 3.960 0.001 0.000 0.162 68 G C 0.091 174.933 174.900 -0.096 0.000 1.006 68 G CA -0.223 44.794 45.100 -0.138 0.000 0.704 68 G HN 0.394 nan 8.290 nan 0.000 0.487 69 M N 1.367 120.913 119.600 -0.091 0.000 2.269 69 M HA 0.308 4.788 4.480 0.001 0.000 0.350 69 M C 0.981 177.176 176.300 -0.176 0.000 1.429 69 M CA 1.003 56.248 55.300 -0.092 0.000 1.063 69 M CB 0.122 32.688 32.600 -0.056 0.000 1.841 69 M HN 0.243 nan 8.290 nan 0.000 0.455 70 N N 2.660 121.217 118.700 -0.239 0.000 2.407 70 N HA 0.175 4.916 4.740 0.001 0.000 0.182 70 N C -1.055 174.254 175.510 -0.335 0.000 1.079 70 N CA -0.129 52.611 53.050 -0.517 0.000 0.882 70 N CB 0.925 38.966 38.487 -0.743 0.000 1.106 70 N HN 0.409 nan 8.380 nan 0.000 0.461 71 V N 0.846 120.681 119.914 -0.132 0.000 2.623 71 V HA 0.652 4.772 4.120 0.001 0.000 0.304 71 V C -0.919 175.177 176.094 0.003 0.000 1.054 71 V CA -1.271 61.015 62.300 -0.024 0.000 0.882 71 V CB 1.570 33.427 31.823 0.058 0.000 1.002 71 V HN 0.094 nan 8.190 nan 0.000 0.424 72 A N 4.870 127.692 122.820 0.003 0.000 2.269 72 A HA 0.678 4.998 4.320 0.001 0.000 0.302 72 A C 0.117 177.708 177.584 0.011 0.000 1.266 72 A CA -0.390 51.658 52.037 0.018 0.000 0.894 72 A CB 0.206 19.218 19.000 0.019 0.000 1.147 72 A HN 0.865 nan 8.150 nan 0.000 0.537 73 R N 3.532 124.059 120.500 0.045 0.000 2.312 73 R HA 0.491 4.832 4.340 0.001 0.000 0.311 73 R C -1.337 175.004 176.300 0.068 0.000 1.004 73 R CA -0.594 55.528 56.100 0.038 0.000 0.902 73 R CB 0.521 30.914 30.300 0.156 0.000 1.073 73 R HN 0.528 nan 8.270 nan 0.000 0.457 74 L N 4.398 125.655 121.223 0.056 0.000 2.298 74 L HA 0.296 4.636 4.340 0.001 0.000 0.284 74 L C -0.354 176.603 176.870 0.146 0.000 1.013 74 L CA -0.628 54.271 54.840 0.099 0.000 0.824 74 L CB 1.068 43.195 42.059 0.112 0.000 1.221 74 L HN 0.685 nan 8.230 nan 0.000 0.418 75 N N 2.986 121.769 118.700 0.138 0.000 2.437 75 N HA 0.131 4.871 4.740 0.001 0.000 0.243 75 N C 0.282 175.879 175.510 0.146 0.000 1.041 75 N CA -0.182 52.972 53.050 0.172 0.000 0.940 75 N CB 0.460 39.043 38.487 0.160 0.000 1.133 75 N HN 0.277 nan 8.380 nan 0.000 0.506 76 F N 1.356 121.283 119.950 -0.039 0.000 2.804 76 F HA 0.126 4.654 4.527 0.001 0.000 0.303 76 F C 2.110 177.928 175.800 0.031 0.000 1.154 76 F CA 0.058 58.068 58.000 0.015 0.000 1.401 76 F CB 0.042 39.021 39.000 -0.035 0.000 1.106 76 F HN 0.452 nan 8.300 nan 0.000 0.568 77 S N -1.379 114.359 115.700 0.063 0.000 2.419 77 S HA -0.100 4.371 4.470 0.001 0.000 0.233 77 S C 0.479 174.807 174.600 -0.453 0.000 1.016 77 S CA 1.020 59.101 58.200 -0.199 0.000 0.974 77 S CB -0.274 62.747 63.200 -0.299 0.000 0.786 77 S HN 0.288 nan 8.310 nan 0.000 0.492 78 H N -1.095 118.024 119.070 0.082 0.000 2.928 78 H HA 0.555 5.112 4.556 0.001 0.000 0.371 78 H C 0.354 175.663 175.328 -0.031 0.000 1.186 78 H CA -0.055 55.993 56.048 0.001 0.000 1.134 78 H CB 1.293 31.029 29.762 -0.044 0.000 1.824 78 H HN 0.298 nan 8.280 nan 0.000 0.554 79 G N 1.019 109.784 108.800 -0.059 0.000 2.788 79 G HA2 -0.104 3.857 3.960 0.001 0.000 0.686 79 G HA3 -0.104 3.857 3.960 0.001 0.000 0.686 79 G C 0.012 174.751 174.900 -0.269 0.000 1.147 79 G CA -0.383 44.486 45.100 -0.385 0.000 0.755 79 G HN 0.821 nan 8.290 nan 0.000 0.634 80 T N -0.801 113.600 114.554 -0.255 0.000 2.849 80 T HA 0.490 4.841 4.350 0.001 0.000 0.284 80 T C 1.389 176.066 174.700 -0.037 0.000 1.004 80 T CA 0.541 62.572 62.100 -0.116 0.000 1.021 80 T CB 1.098 69.913 68.868 -0.089 0.000 1.013 80 T HN 0.675 nan 8.240 nan 0.000 0.527 81 H N 0.423 119.366 119.070 -0.211 0.000 2.387 81 H HA -0.045 4.512 4.556 0.001 0.000 0.299 81 H C 2.730 177.962 175.328 -0.159 0.000 1.099 81 H CA 1.333 57.102 56.048 -0.464 0.000 1.315 81 H CB -0.071 29.184 29.762 -0.845 0.000 1.380 81 H HN 0.909 nan 8.280 nan 0.000 0.513 82 E N 1.294 121.534 120.200 0.067 0.000 2.110 82 E HA -0.215 4.136 4.350 0.001 0.000 0.193 82 E C 1.748 178.404 176.600 0.094 0.000 0.988 82 E CA 1.212 57.673 56.400 0.102 0.000 0.804 82 E CB -0.986 28.754 29.700 0.066 0.000 0.745 82 E HN 0.608 nan 8.360 nan 0.000 0.458 83 Y N 0.808 121.052 120.300 -0.094 0.000 2.114 83 Y HA -0.225 4.326 4.550 0.001 0.000 0.284 83 Y C 2.562 178.387 175.900 -0.125 0.000 1.143 83 Y CA 2.395 60.395 58.100 -0.167 0.000 1.135 83 Y CB -0.073 38.187 38.460 -0.333 0.000 0.980 83 Y HN 0.391 nan 8.280 nan 0.000 0.499 84 H N -0.616 118.510 119.070 0.093 0.000 2.395 84 H HA 0.002 4.559 4.556 0.001 0.000 0.299 84 H C 2.345 177.771 175.328 0.163 0.000 1.070 84 H CA 1.052 57.134 56.048 0.056 0.000 1.356 84 H CB -0.769 28.985 29.762 -0.013 0.000 1.401 84 H HN 0.501 nan 8.280 nan 0.000 0.524 85 A N 1.113 124.181 122.820 0.414 0.000 1.908 85 A HA -0.230 4.091 4.320 0.001 0.000 0.218 85 A C 2.383 180.040 177.584 0.122 0.000 1.181 85 A CA 1.934 54.168 52.037 0.327 0.000 0.627 85 A CB -0.460 18.770 19.000 0.383 0.000 0.818 85 A HN 0.537 nan 8.150 nan 0.000 0.445 86 E N -0.796 119.424 120.200 0.033 0.000 2.072 86 E HA -0.151 4.200 4.350 0.001 0.000 0.191 86 E C 1.948 178.499 176.600 -0.081 0.000 0.985 86 E CA 1.581 57.953 56.400 -0.047 0.000 0.801 86 E CB -0.186 29.448 29.700 -0.111 0.000 0.750 86 E HN 0.560 nan 8.360 nan 0.000 0.452 87 T N 1.488 115.963 114.554 -0.132 0.000 2.684 87 T HA -0.166 4.184 4.350 0.001 0.000 0.267 87 T C 1.919 176.617 174.700 -0.003 0.000 1.036 87 T CA 1.559 63.605 62.100 -0.090 0.000 1.148 87 T CB -0.249 68.578 68.868 -0.068 0.000 0.863 87 T HN 0.199 nan 8.240 nan 0.000 0.436 88 I N 0.934 121.529 120.570 0.041 0.000 2.163 88 I HA -0.213 3.958 4.170 0.001 0.000 0.243 88 I C 2.687 178.818 176.117 0.023 0.000 1.085 88 I CA 1.398 62.722 61.300 0.040 0.000 1.347 88 I CB -0.379 37.647 38.000 0.044 0.000 1.044 88 I HN 0.217 nan 8.210 nan 0.000 0.408 89 K N 1.094 121.506 120.400 0.019 0.000 2.063 89 K HA -0.223 4.098 4.320 0.001 0.000 0.208 89 K C 1.862 178.468 176.600 0.010 0.000 1.048 89 K CA 1.877 58.172 56.287 0.014 0.000 0.928 89 K CB -0.067 32.440 32.500 0.012 0.000 0.713 89 K HN 0.270 nan 8.250 nan 0.000 0.442 90 N N 0.572 119.272 118.700 -0.001 0.000 2.188 90 N HA -0.124 4.616 4.740 0.001 0.000 0.184 90 N C 1.801 177.322 175.510 0.019 0.000 1.018 90 N CA 0.988 54.038 53.050 -0.000 0.000 0.858 90 N CB -0.366 38.111 38.487 -0.017 0.000 0.989 90 N HN 0.008 nan 8.380 nan 0.000 0.426 91 V N 1.476 121.404 119.914 0.024 0.000 2.295 91 V HA -0.208 3.912 4.120 0.001 0.000 0.246 91 V C 2.265 178.393 176.094 0.058 0.000 1.049 91 V CA 1.613 63.937 62.300 0.040 0.000 1.024 91 V CB -0.346 31.498 31.823 0.035 0.000 0.648 91 V HN 0.283 nan 8.190 nan 0.000 0.447 92 R N -0.514 120.017 120.500 0.051 0.000 2.092 92 R HA -0.102 4.239 4.340 0.001 0.000 0.231 92 R C 2.380 178.722 176.300 0.069 0.000 1.119 92 R CA 1.737 57.878 56.100 0.068 0.000 0.970 92 R CB -0.665 29.666 30.300 0.050 0.000 0.864 92 R HN 0.503 nan 8.270 nan 0.000 0.440 93 T N 1.041 115.621 114.554 0.043 0.000 2.708 93 T HA -0.154 4.197 4.350 0.001 0.000 0.266 93 T C 1.999 176.717 174.700 0.029 0.000 1.037 93 T CA 1.518 63.634 62.100 0.027 0.000 1.146 93 T CB -0.266 68.607 68.868 0.007 0.000 0.865 93 T HN 0.373 nan 8.240 nan 0.000 0.435 94 A N 1.334 124.182 122.820 0.046 0.000 1.902 94 A HA -0.129 4.192 4.320 0.001 0.000 0.217 94 A C 2.571 180.254 177.584 0.165 0.000 1.181 94 A CA 2.124 54.202 52.037 0.068 0.000 0.623 94 A CB -1.269 17.788 19.000 0.095 0.000 0.818 94 A HN 0.485 nan 8.150 nan 0.000 0.443 95 T N 0.121 114.793 114.554 0.196 0.000 2.708 95 T HA -0.092 4.258 4.350 0.001 0.000 0.266 95 T C 1.615 176.557 174.700 0.402 0.000 1.037 95 T CA 1.472 63.744 62.100 0.286 0.000 1.146 95 T CB -0.226 68.754 68.868 0.187 0.000 0.865 95 T HN 0.451 nan 8.240 nan 0.000 0.435 96 E N 1.616 121.978 120.200 0.269 0.000 2.478 96 E HA -0.010 4.340 4.350 0.001 0.000 0.198 96 E C 2.404 179.072 176.600 0.114 0.000 1.046 96 E CA 0.515 57.055 56.400 0.233 0.000 0.870 96 E CB -0.456 29.316 29.700 0.119 0.000 0.818 96 E HN 0.653 nan 8.360 nan 0.000 0.527 97 S N -0.223 115.469 115.700 -0.014 0.000 2.469 97 S HA -0.096 4.374 4.470 0.001 0.000 0.238 97 S C 1.405 175.809 174.600 -0.326 0.000 0.998 97 S CA 0.500 58.560 58.200 -0.233 0.000 0.957 97 S CB -0.437 62.514 63.200 -0.415 0.000 0.764 97 S HN 0.149 nan 8.310 nan 0.000 0.514 98 F N 1.105 121.145 119.950 0.149 0.000 2.727 98 F HA 0.581 5.109 4.527 0.001 0.000 0.302 98 F C 2.234 178.194 175.800 0.267 0.000 1.097 98 F CA -0.210 57.900 58.000 0.183 0.000 1.330 98 F CB -0.303 38.797 39.000 0.168 0.000 1.084 98 F HN 0.271 nan 8.300 nan 0.000 0.578 99 A N 0.106 123.117 122.820 0.318 0.000 2.121 99 A HA -0.122 4.199 4.320 0.001 0.000 0.218 99 A C 2.318 179.910 177.584 0.013 0.000 1.154 99 A CA 1.548 53.615 52.037 0.050 0.000 0.679 99 A CB -0.864 18.063 19.000 -0.121 0.000 0.795 99 A HN 0.365 nan 8.150 nan 0.000 0.458 100 S N -0.353 115.382 115.700 0.058 0.000 2.399 100 S HA -0.122 4.349 4.470 0.001 0.000 0.231 100 S C 0.707 175.337 174.600 0.051 0.000 1.022 100 S CA 1.008 59.226 58.200 0.031 0.000 0.983 100 S CB -0.274 62.942 63.200 0.027 0.000 0.803 100 S HN 0.482 nan 8.310 nan 0.000 0.480 101 D N 2.432 122.894 120.400 0.104 0.000 2.473 101 D HA 0.402 5.043 4.640 0.001 0.000 0.226 101 D C -2.134 174.269 176.300 0.172 0.000 1.089 101 D CA -2.675 51.396 54.000 0.119 0.000 0.883 101 D CB 1.599 42.470 40.800 0.118 0.000 1.029 101 D HN 0.006 nan 8.370 nan 0.000 0.517 102 P HA -0.061 nan 4.420 nan 0.000 0.223 102 P C 1.638 179.181 177.300 0.406 0.000 1.151 102 P CA 0.257 63.501 63.100 0.241 0.000 0.787 102 P CB 0.445 32.221 31.700 0.126 0.000 0.788 103 I N -1.013 119.742 120.570 0.307 0.000 2.226 103 I HA -0.156 4.015 4.170 0.001 0.000 0.245 103 I C 2.091 178.230 176.117 0.036 0.000 1.100 103 I CA 1.614 62.993 61.300 0.132 0.000 1.374 103 I CB -1.236 36.797 38.000 0.055 0.000 1.057 103 I HN 0.025 nan 8.210 nan 0.000 0.413 104 L N -1.368 119.910 121.223 0.090 0.000 2.554 104 L HA 0.020 4.361 4.340 0.001 0.000 0.225 104 L C 0.725 177.655 176.870 0.100 0.000 1.104 104 L CA -0.239 54.629 54.840 0.046 0.000 0.866 104 L CB -0.350 41.736 42.059 0.045 0.000 1.047 104 L HN 0.086 nan 8.230 nan 0.000 0.468 105 Y N 2.711 123.058 120.300 0.079 0.000 2.721 105 Y HA 0.004 4.555 4.550 0.001 0.000 0.329 105 Y C 0.389 176.333 175.900 0.073 0.000 1.211 105 Y CA -0.128 58.033 58.100 0.102 0.000 1.512 105 Y CB 0.235 38.784 38.460 0.148 0.000 1.249 105 Y HN 0.008 nan 8.280 nan 0.000 0.549 106 R N 8.033 128.235 120.500 -0.498 0.000 2.265 106 R HA 0.336 4.677 4.340 0.001 0.000 0.328 106 R C -2.541 173.368 176.300 -0.651 0.000 0.969 106 R CA -1.937 53.921 56.100 -0.403 0.000 0.832 106 R CB 0.807 30.951 30.300 -0.261 0.000 1.139 106 R HN 0.506 nan 8.270 nan 0.000 0.457 107 P HA -0.011 nan 4.420 nan 0.000 0.267 107 P C -0.814 176.536 177.300 0.083 0.000 1.200 107 P CA -0.118 62.937 63.100 -0.076 0.000 0.772 107 P CB 0.710 32.492 31.700 0.137 0.000 0.855 108 V N 2.297 122.242 119.914 0.051 0.000 2.483 108 V HA 0.579 4.699 4.120 0.001 0.000 0.297 108 V C 0.301 176.446 176.094 0.086 0.000 1.027 108 V CA -0.863 61.457 62.300 0.032 0.000 0.855 108 V CB 1.453 33.265 31.823 -0.019 0.000 0.995 108 V HN 0.684 nan 8.190 nan 0.000 0.424 109 A N 4.608 127.490 122.820 0.104 0.000 2.304 109 A HA 0.802 5.122 4.320 0.001 0.000 0.271 109 A C -0.407 177.191 177.584 0.024 0.000 1.091 109 A CA -0.383 51.706 52.037 0.087 0.000 0.812 109 A CB 0.977 20.053 19.000 0.127 0.000 1.056 109 A HN 0.741 nan 8.150 nan 0.000 0.489 110 V N 0.822 120.732 119.914 -0.006 0.000 2.409 110 V HA 0.633 4.754 4.120 0.001 0.000 0.291 110 V C 0.302 176.318 176.094 -0.129 0.000 1.020 110 V CA -0.173 62.098 62.300 -0.048 0.000 0.848 110 V CB 1.087 32.889 31.823 -0.036 0.000 0.990 110 V HN 1.186 nan 8.190 nan 0.000 0.430 111 A N 5.265 127.958 122.820 -0.213 0.000 2.342 111 A HA 0.866 5.187 4.320 0.001 0.000 0.323 111 A C -0.956 176.383 177.584 -0.409 0.000 1.125 111 A CA -0.557 51.190 52.037 -0.483 0.000 0.785 111 A CB 1.313 19.743 19.000 -0.950 0.000 1.221 111 A HN 0.915 nan 8.150 nan 0.000 0.463 112 L N 2.491 123.454 121.223 -0.432 0.000 2.280 112 L HA 0.465 4.806 4.340 0.001 0.000 0.287 112 L C -1.086 175.609 176.870 -0.292 0.000 1.023 112 L CA -0.511 54.140 54.840 -0.315 0.000 0.819 112 L CB 1.070 42.875 42.059 -0.424 0.000 1.212 112 L HN 0.706 nan 8.230 nan 0.000 0.420 113 D N 3.891 124.239 120.400 -0.086 0.000 2.349 113 D HA 0.203 4.843 4.640 0.001 0.000 0.232 113 D C -0.292 176.061 176.300 0.089 0.000 1.071 113 D CA -0.153 53.890 54.000 0.071 0.000 0.832 113 D CB 1.635 42.561 40.800 0.210 0.000 1.086 113 D HN 0.611 nan 8.370 nan 0.000 0.504 114 T N 0.828 115.413 114.554 0.053 0.000 2.899 114 T HA 0.151 4.501 4.350 0.001 0.000 0.295 114 T C 1.301 176.047 174.700 0.078 0.000 1.033 114 T CA -0.512 61.612 62.100 0.040 0.000 1.084 114 T CB 2.071 70.946 68.868 0.011 0.000 0.979 114 T HN 0.400 nan 8.240 nan 0.000 0.532 115 K N 1.811 122.258 120.400 0.079 0.000 2.026 115 K HA 0.153 4.474 4.320 0.001 0.000 0.208 115 K C 1.195 177.801 176.600 0.011 0.000 1.048 115 K CA 1.201 57.507 56.287 0.033 0.000 0.929 115 K CB -1.022 31.492 32.500 0.024 0.000 0.713 115 K HN 1.171 nan 8.250 nan 0.000 0.439 116 G N 0.442 109.257 108.800 0.025 0.000 2.828 116 G HA2 -0.195 3.765 3.960 0.001 0.000 0.463 116 G HA3 -0.195 3.765 3.960 0.001 0.000 0.463 116 G C -2.659 172.230 174.900 -0.018 0.000 1.394 116 G CA -0.561 44.556 45.100 0.029 0.000 0.862 116 G HN 0.198 nan 8.290 nan 0.000 0.540 117 P HA 0.389 nan 4.420 nan 0.000 0.268 117 P C -0.171 176.966 177.300 -0.273 0.000 1.205 117 P CA 0.438 63.480 63.100 -0.096 0.000 0.771 117 P CB 0.787 32.489 31.700 0.004 0.000 0.858 118 E N 1.445 121.503 120.200 -0.237 0.000 2.356 118 E HA 0.490 4.840 4.350 0.001 0.000 0.275 118 E C -0.773 175.686 176.600 -0.235 0.000 0.904 118 E CA -0.725 55.521 56.400 -0.257 0.000 0.757 118 E CB 1.895 31.503 29.700 -0.154 0.000 1.232 118 E HN 0.311 nan 8.360 nan 0.000 0.442 119 I N 2.482 122.910 120.570 -0.236 0.000 2.378 119 I HA 0.450 4.620 4.170 0.001 0.000 0.291 119 I C -0.179 175.873 176.117 -0.110 0.000 0.992 119 I CA -0.779 60.421 61.300 -0.166 0.000 1.154 119 I CB 0.930 38.839 38.000 -0.152 0.000 1.315 119 I HN 0.142 nan 8.210 nan 0.000 0.448 120 R N 3.059 123.502 120.500 -0.095 0.000 2.750 120 R HA 0.537 4.878 4.340 0.001 0.000 0.281 120 R C -0.364 175.890 176.300 -0.076 0.000 0.972 120 R CA -0.716 55.353 56.100 -0.051 0.000 0.912 120 R CB 2.293 32.594 30.300 0.003 0.000 1.187 120 R HN 0.757 nan 8.270 nan 0.000 0.464 121 T N -1.646 112.909 114.554 0.002 0.000 2.874 121 T HA 0.536 4.887 4.350 0.001 0.000 0.281 121 T C 0.852 175.696 174.700 0.239 0.000 0.994 121 T CA -0.453 61.684 62.100 0.061 0.000 1.015 121 T CB 1.532 70.446 68.868 0.076 0.000 1.028 121 T HN 0.535 nan 8.240 nan 0.000 0.523 122 G N -0.342 108.737 108.800 0.465 0.000 2.494 122 G HA2 0.579 4.539 3.960 0.001 0.000 0.270 122 G HA3 0.579 4.539 3.960 0.001 0.000 0.270 122 G C -0.105 174.938 174.900 0.239 0.000 1.423 122 G CA -0.488 44.927 45.100 0.525 0.000 1.055 122 G HN 1.286 nan 8.290 nan 0.000 0.536 123 L N -1.188 120.121 121.223 0.143 0.000 2.312 123 L HA 0.772 5.112 4.340 0.001 0.000 0.281 123 L C 1.463 178.379 176.870 0.077 0.000 1.070 123 L CA -0.581 54.308 54.840 0.083 0.000 0.805 123 L CB -0.538 41.543 42.059 0.037 0.000 1.174 123 L HN 1.233 nan 8.230 nan 0.000 0.434 133 E N 2.287 122.498 120.200 0.018 0.000 2.109 133 E HA 0.708 5.059 4.350 0.001 0.000 0.278 133 E C -1.205 175.404 176.600 0.015 0.000 0.954 133 E CA -0.503 55.907 56.400 0.016 0.000 0.779 133 E CB 1.442 31.151 29.700 0.014 0.000 1.093 133 E HN 0.758 nan 8.360 nan 0.000 0.401 134 L N 3.735 124.967 121.223 0.015 0.000 2.281 134 L HA 0.400 4.741 4.340 0.001 0.000 0.285 134 L C 0.478 177.353 176.870 0.009 0.000 1.074 134 L CA 0.217 55.064 54.840 0.011 0.000 0.817 134 L CB 0.608 42.674 42.059 0.012 0.000 1.168 134 L HN 0.507 nan 8.230 nan 0.000 0.434 135 K N 3.541 123.944 120.400 0.006 0.000 2.156 135 K HA 0.388 4.708 4.320 0.001 0.000 0.271 135 K C 0.090 176.690 176.600 0.000 0.000 0.995 135 K CA -0.818 55.472 56.287 0.004 0.000 0.890 135 K CB 0.615 33.117 32.500 0.004 0.000 1.073 135 K HN 0.592 nan 8.250 nan 0.000 0.454 136 K N 0.548 120.948 120.400 -0.000 0.000 2.524 136 K HA 0.213 4.534 4.320 0.001 0.000 0.279 136 K C 1.177 177.774 176.600 -0.006 0.000 0.993 136 K CA 1.888 58.172 56.287 -0.004 0.000 1.030 136 K CB -0.114 32.385 32.500 -0.002 0.000 0.891 136 K HN 1.167 nan 8.250 nan 0.000 0.488 137 G N 1.902 110.696 108.800 -0.010 0.000 2.268 137 G HA2 -0.301 3.660 3.960 0.001 0.000 0.240 137 G HA3 -0.301 3.660 3.960 0.001 0.000 0.240 137 G C 0.188 175.083 174.900 -0.009 0.000 1.010 137 G CA 0.096 45.190 45.100 -0.010 0.000 0.618 137 G HN 0.962 nan 8.290 nan 0.000 0.516 138 A N 0.496 123.311 122.820 -0.007 0.000 2.366 138 A HA 0.694 5.015 4.320 0.001 0.000 0.249 138 A C 0.879 178.458 177.584 -0.009 0.000 1.084 138 A CA 1.284 53.318 52.037 -0.005 0.000 0.794 138 A CB 0.214 19.213 19.000 -0.002 0.000 1.034 138 A HN 1.748 nan 8.150 nan 0.000 0.491 139 T N -0.805 113.745 114.554 -0.006 0.000 2.867 139 T HA 0.598 4.949 4.350 0.001 0.000 0.282 139 T C -0.690 174.007 174.700 -0.006 0.000 1.000 139 T CA -0.559 61.537 62.100 -0.007 0.000 1.042 139 T CB 1.108 69.974 68.868 -0.002 0.000 0.973 139 T HN 0.875 nan 8.240 nan 0.000 0.465 140 L N 1.202 122.419 121.223 -0.009 0.000 2.438 140 L HA 0.729 5.070 4.340 0.001 0.000 0.270 140 L C -0.242 176.624 176.870 -0.007 0.000 0.972 140 L CA -0.597 54.238 54.840 -0.008 0.000 0.831 140 L CB 1.317 43.370 42.059 -0.009 0.000 1.273 140 L HN 1.053 nan 8.230 nan 0.000 0.405 141 K N 4.442 124.839 120.400 -0.004 0.000 2.234 141 K HA 0.828 5.148 4.320 0.001 0.000 0.282 141 K C -0.218 176.380 176.600 -0.003 0.000 1.039 141 K CA 0.287 56.580 56.287 0.010 0.000 0.928 141 K CB 0.533 33.043 32.500 0.017 0.000 1.039 141 K HN 1.134 nan 8.250 nan 0.000 0.470 142 I N 1.583 122.153 120.570 0.001 0.000 2.315 142 I HA 0.796 4.967 4.170 0.001 0.000 0.291 142 I C 0.763 176.895 176.117 0.026 0.000 1.006 142 I CA -0.070 61.226 61.300 -0.006 0.000 1.265 142 I CB 0.197 38.174 38.000 -0.039 0.000 1.387 142 I HN 1.073 nan 8.210 nan 0.000 0.475 143 T N 3.049 117.629 114.554 0.043 0.000 2.823 143 T HA 0.763 5.113 4.350 0.001 0.000 0.279 143 T C 0.797 175.582 174.700 0.141 0.000 0.998 143 T CA 0.174 62.339 62.100 0.108 0.000 0.994 143 T CB 1.119 70.031 68.868 0.074 0.000 0.960 143 T HN 2.178 nan 8.240 nan 0.000 0.448 144 L N 0.714 122.026 121.223 0.148 0.000 2.607 144 L HA 0.633 4.974 4.340 0.001 0.000 0.228 144 L C 1.157 178.241 176.870 0.357 0.000 1.123 144 L CA 0.692 55.614 54.840 0.137 0.000 0.890 144 L CB -1.633 40.454 42.059 0.047 0.000 1.103 144 L HN 1.004 nan 8.230 nan 0.000 0.468 145 D N -0.170 120.467 120.400 0.395 0.000 2.342 145 D HA 0.380 5.020 4.640 0.001 0.000 0.260 145 D C 1.223 177.746 176.300 0.372 0.000 1.278 145 D CA 0.331 54.548 54.000 0.363 0.000 0.910 145 D CB -0.838 40.180 40.800 0.362 0.000 1.079 145 D HN 0.836 nan 8.370 nan 0.000 0.496 146 N N 0.436 119.278 118.700 0.237 0.000 2.417 146 N HA 0.041 4.782 4.740 0.001 0.000 0.187 146 N C 2.297 177.665 175.510 -0.236 0.000 1.027 146 N CA 1.911 54.946 53.050 -0.024 0.000 0.891 146 N CB -0.318 38.182 38.487 0.021 0.000 0.956 146 N HN 0.993 nan 8.380 nan 0.000 0.442 147 A N -0.825 121.903 122.820 -0.154 0.000 2.024 147 A HA -0.006 4.315 4.320 0.001 0.000 0.220 147 A C 1.356 178.641 177.584 -0.499 0.000 1.164 147 A CA 1.281 53.109 52.037 -0.347 0.000 0.643 147 A CB -0.464 18.272 19.000 -0.441 0.000 0.806 147 A HN 0.741 nan 8.150 nan 0.000 0.451 148 Y N -0.359 119.845 120.300 -0.161 0.000 2.607 148 Y HA 0.217 4.768 4.550 0.001 0.000 0.266 148 Y C 1.993 177.746 175.900 -0.244 0.000 1.178 148 Y CA 0.175 58.208 58.100 -0.112 0.000 1.226 148 Y CB -0.441 38.048 38.460 0.048 0.000 1.144 148 Y HN 0.485 nan 8.280 nan 0.000 0.528 149 M N -0.762 118.499 119.600 -0.565 0.000 2.175 149 M HA 0.010 4.491 4.480 0.001 0.000 0.264 149 M C 1.427 177.514 176.300 -0.356 0.000 1.063 149 M CA 2.239 56.947 55.300 -0.986 0.000 1.119 149 M CB -0.434 31.076 32.600 -1.817 0.000 1.377 149 M HN 0.161 nan 8.290 nan 0.000 0.415 150 E N 1.393 121.449 120.200 -0.240 0.000 2.463 150 E HA 0.293 4.644 4.350 0.001 0.000 0.193 150 E C 1.092 177.674 176.600 -0.031 0.000 1.041 150 E CA 0.744 57.082 56.400 -0.103 0.000 0.879 150 E CB -0.287 29.348 29.700 -0.108 0.000 0.997 150 E HN 0.729 nan 8.360 nan 0.000 0.478 151 K N 0.033 120.437 120.400 0.006 0.000 3.163 151 K HA 0.536 4.856 4.320 0.001 0.000 0.186 151 K C -0.308 176.378 176.600 0.145 0.000 1.111 151 K CA -0.219 56.109 56.287 0.069 0.000 0.918 151 K CB -1.073 31.464 32.500 0.061 0.000 1.059 151 K HN 0.375 nan 8.250 nan 0.000 0.558 152 C N 1.848 121.225 119.300 0.127 0.000 2.466 152 C HA 0.846 5.307 4.460 0.001 0.000 0.379 152 C C 0.191 175.236 174.990 0.092 0.000 1.251 152 C CA -0.058 59.041 59.018 0.136 0.000 2.263 152 C CB 0.403 28.236 27.740 0.155 0.000 2.511 152 C HN 0.972 nan 8.230 nan 0.000 0.573 153 D N -0.591 119.853 120.400 0.074 0.000 2.779 153 D HA 0.391 5.032 4.640 0.001 0.000 0.331 153 D C 0.631 176.953 176.300 0.037 0.000 1.331 153 D CA -0.013 54.019 54.000 0.052 0.000 0.866 153 D CB 0.220 41.050 40.800 0.049 0.000 1.409 153 D HN 0.330 nan 8.370 nan 0.000 0.486 154 E N -0.332 119.885 120.200 0.028 0.000 2.284 154 E HA -0.233 4.118 4.350 0.001 0.000 0.200 154 E C 1.063 177.670 176.600 0.011 0.000 1.008 154 E CA 2.161 58.572 56.400 0.019 0.000 0.829 154 E CB -0.915 28.795 29.700 0.016 0.000 0.744 154 E HN 0.459 nan 8.360 nan 0.000 0.491 155 N N -1.826 116.879 118.700 0.008 0.000 2.516 155 N HA 0.250 4.991 4.740 0.001 0.000 0.197 155 N C 0.429 175.924 175.510 -0.026 0.000 1.064 155 N CA 1.039 54.086 53.050 -0.006 0.000 0.866 155 N CB 1.100 39.584 38.487 -0.005 0.000 1.255 155 N HN 0.595 nan 8.380 nan 0.000 0.447 156 I N 1.189 121.738 120.570 -0.034 0.000 2.447 156 I HA 0.606 4.777 4.170 0.001 0.000 0.287 156 I C -1.289 174.828 176.117 -0.000 0.000 1.023 156 I CA -0.948 60.303 61.300 -0.083 0.000 1.083 156 I CB 1.604 39.446 38.000 -0.264 0.000 1.245 156 I HN -0.027 nan 8.210 nan 0.000 0.434 157 L N 6.177 127.415 121.223 0.025 0.000 2.342 157 L HA 0.767 5.108 4.340 0.001 0.000 0.276 157 L C -0.777 176.179 176.870 0.143 0.000 0.997 157 L CA -0.887 54.007 54.840 0.090 0.000 0.838 157 L CB 1.351 43.440 42.059 0.050 0.000 1.224 157 L HN 0.844 nan 8.230 nan 0.000 0.416 158 W N 6.783 128.108 121.300 0.041 0.000 2.272 158 W HA 0.613 5.274 4.660 0.001 0.000 0.318 158 W C -1.427 175.127 176.519 0.059 0.000 1.255 158 W CA -0.349 57.036 57.345 0.066 0.000 1.200 158 W CB 0.696 30.223 29.460 0.111 0.000 1.170 158 W HN 0.465 nan 8.180 nan 0.000 0.549 159 L N 5.650 126.402 121.223 -0.786 0.000 2.354 159 L HA 0.252 4.593 4.340 0.001 0.000 0.264 159 L C 0.566 176.610 176.870 -1.377 0.000 1.008 159 L CA -0.878 53.462 54.840 -0.832 0.000 0.819 159 L CB 2.111 43.955 42.059 -0.359 0.000 1.339 159 L HN 0.532 nan 8.230 nan 0.000 0.420 160 D N -0.619 119.203 120.400 -0.965 0.000 2.328 160 D HA -0.093 4.547 4.640 0.001 0.000 0.221 160 D C 0.088 176.295 176.300 -0.154 0.000 1.072 160 D CA 0.144 53.770 54.000 -0.622 0.000 0.850 160 D CB -0.149 40.478 40.800 -0.288 0.000 0.922 160 D HN 0.418 nan 8.370 nan 0.000 0.516 161 Y N 0.656 120.792 120.300 -0.272 0.000 2.676 161 Y HA 0.364 4.914 4.550 0.001 0.000 0.338 161 Y C 1.707 177.547 175.900 -0.100 0.000 1.057 161 Y CA -0.571 57.446 58.100 -0.138 0.000 1.314 161 Y CB 0.507 38.898 38.460 -0.115 0.000 1.164 161 Y HN -0.032 nan 8.280 nan 0.000 0.509 162 K N 2.930 123.306 120.400 -0.041 0.000 2.160 162 K HA -0.219 4.102 4.320 0.001 0.000 0.206 162 K C 0.759 177.185 176.600 -0.289 0.000 1.047 162 K CA 2.089 58.306 56.287 -0.116 0.000 0.930 162 K CB -0.421 32.077 32.500 -0.002 0.000 0.720 162 K HN 0.747 nan 8.250 nan 0.000 0.450 163 N N -0.300 118.052 118.700 -0.580 0.000 2.276 163 N HA 0.124 4.865 4.740 0.001 0.000 0.212 163 N C 1.287 176.333 175.510 -0.773 0.000 1.127 163 N CA 0.287 53.003 53.050 -0.556 0.000 0.834 163 N CB 0.275 38.584 38.487 -0.297 0.000 1.014 163 N HN 0.529 nan 8.380 nan 0.000 0.491 164 I N 0.428 120.427 120.570 -0.951 0.000 2.194 164 I HA -0.345 3.825 4.170 0.001 0.000 0.246 164 I C 1.624 177.577 176.117 -0.274 0.000 1.093 164 I CA 1.394 62.335 61.300 -0.598 0.000 1.355 164 I CB 0.091 37.908 38.000 -0.305 0.000 1.046 164 I HN 0.121 nan 8.210 nan 0.000 0.413 165 C N 1.298 120.456 119.300 -0.236 0.000 2.419 165 C HA -0.112 4.349 4.460 0.001 0.000 0.281 165 C C 3.079 177.994 174.990 -0.126 0.000 1.336 165 C CA 1.327 60.246 59.018 -0.166 0.000 1.770 165 C CB -1.773 25.877 27.740 -0.149 0.000 1.929 165 C HN 0.643 nan 8.230 nan 0.000 0.509 166 K N 0.420 120.743 120.400 -0.127 0.000 2.217 166 K HA 0.051 4.371 4.320 0.001 0.000 0.202 166 K C 1.761 178.336 176.600 -0.041 0.000 1.051 166 K CA 1.691 57.933 56.287 -0.075 0.000 0.952 166 K CB -0.808 31.652 32.500 -0.066 0.000 0.736 166 K HN 0.638 nan 8.250 nan 0.000 0.453 167 V N -1.811 118.083 119.914 -0.033 0.000 3.644 167 V HA 0.293 4.414 4.120 0.001 0.000 0.267 167 V C 0.932 177.036 176.094 0.017 0.000 1.277 167 V CA 0.264 62.580 62.300 0.027 0.000 1.096 167 V CB -0.219 31.675 31.823 0.118 0.000 0.828 167 V HN 0.380 nan 8.190 nan 0.000 0.446 168 V N -2.158 117.745 119.914 -0.019 0.000 2.994 168 V HA 1.044 5.165 4.120 0.001 0.000 0.318 168 V C -0.367 175.696 176.094 -0.051 0.000 1.085 168 V CA 0.102 62.384 62.300 -0.029 0.000 0.998 168 V CB 1.046 32.845 31.823 -0.040 0.000 1.063 168 V HN 0.664 nan 8.190 nan 0.000 0.447 169 E N 0.696 120.865 120.200 -0.052 0.000 2.369 169 E HA 0.800 5.151 4.350 0.001 0.000 0.270 169 E C -0.157 176.403 176.600 -0.066 0.000 0.909 169 E CA -0.728 55.637 56.400 -0.057 0.000 0.775 169 E CB 1.368 31.043 29.700 -0.042 0.000 1.270 169 E HN 2.473 nan 8.360 nan 0.000 0.445 170 V N 0.202 120.074 119.914 -0.069 0.000 2.625 170 V HA 0.399 4.519 4.120 0.001 0.000 0.305 170 V C 1.751 177.813 176.094 -0.054 0.000 1.055 170 V CA 2.134 64.394 62.300 -0.066 0.000 1.209 170 V CB -0.464 31.325 31.823 -0.057 0.000 0.877 170 V HN 2.275 nan 8.190 nan 0.000 0.489 171 G N 3.082 111.848 108.800 -0.056 0.000 2.254 171 G HA2 -0.148 3.813 3.960 0.001 0.000 0.225 171 G HA3 -0.148 3.813 3.960 0.001 0.000 0.225 171 G C 0.640 175.506 174.900 -0.057 0.000 1.003 171 G CA 0.317 45.386 45.100 -0.052 0.000 0.622 171 G HN 1.583 nan 8.290 nan 0.000 0.507 172 S N 1.681 117.346 115.700 -0.058 0.000 2.560 172 S HA 0.524 4.994 4.470 0.001 0.000 0.284 172 S C 0.662 175.217 174.600 -0.075 0.000 1.327 172 S CA 0.816 58.982 58.200 -0.057 0.000 1.055 172 S CB 1.127 64.299 63.200 -0.047 0.000 0.868 172 S HN 1.222 nan 8.310 nan 0.000 0.506 173 K N 2.399 122.748 120.400 -0.084 0.000 2.118 173 K HA 0.672 4.993 4.320 0.001 0.000 0.267 173 K C -0.482 176.039 176.600 -0.132 0.000 0.991 173 K CA -0.422 55.775 56.287 -0.150 0.000 0.916 173 K CB 0.310 32.687 32.500 -0.204 0.000 1.041 173 K HN 0.690 nan 8.250 nan 0.000 0.455 174 I N 2.160 122.619 120.570 -0.185 0.000 2.447 174 I HA 0.346 4.517 4.170 0.001 0.000 0.287 174 I C -1.094 174.926 176.117 -0.160 0.000 1.023 174 I CA -0.992 60.248 61.300 -0.100 0.000 1.083 174 I CB 1.639 39.605 38.000 -0.058 0.000 1.245 174 I HN 0.697 nan 8.210 nan 0.000 0.434 175 Y N 4.926 125.224 120.300 -0.003 0.000 2.387 175 Y HA 0.645 5.195 4.550 0.001 0.000 0.330 175 Y C -0.028 175.868 175.900 -0.008 0.000 1.133 175 Y CA -0.646 57.452 58.100 -0.004 0.000 1.152 175 Y CB 1.985 40.445 38.460 -0.000 0.000 1.215 175 Y HN 0.160 nan 8.280 nan 0.000 0.466 176 V N 2.010 122.033 119.914 0.181 0.000 2.760 176 V HA 0.260 4.381 4.120 0.001 0.000 0.309 176 V C -0.875 175.271 176.094 0.087 0.000 1.077 176 V CA -1.195 61.162 62.300 0.094 0.000 0.910 176 V CB 1.675 33.531 31.823 0.055 0.000 1.008 176 V HN 0.852 nan 8.190 nan 0.000 0.424 177 D N 3.229 123.662 120.400 0.055 0.000 2.990 177 D HA -0.171 4.469 4.640 0.001 0.000 0.245 177 D C 0.256 176.575 176.300 0.032 0.000 1.120 177 D CA 1.241 55.265 54.000 0.040 0.000 0.838 177 D CB -1.087 39.738 40.800 0.042 0.000 1.000 177 D HN 0.982 nan 8.370 nan 0.000 0.420 178 D N -0.074 120.334 120.400 0.013 0.000 2.751 178 D HA -0.127 4.513 4.640 0.001 0.000 0.233 178 D C 1.251 177.527 176.300 -0.040 0.000 1.149 178 D CA 2.618 56.607 54.000 -0.017 0.000 0.682 178 D CB -1.152 39.642 40.800 -0.009 0.000 1.068 178 D HN 1.042 nan 8.370 nan 0.000 0.429 179 G N -2.631 106.157 108.800 -0.020 0.000 2.184 179 G HA2 -0.286 3.675 3.960 0.001 0.000 0.264 179 G HA3 -0.286 3.675 3.960 0.001 0.000 0.264 179 G C 1.600 176.569 174.900 0.115 0.000 0.975 179 G CA 1.141 46.208 45.100 -0.054 0.000 0.642 179 G HN 1.264 nan 8.290 nan 0.000 0.536 180 L N -0.835 120.442 121.223 0.091 0.000 2.046 180 L HA 0.573 4.914 4.340 0.001 0.000 0.208 180 L C 1.666 178.606 176.870 0.116 0.000 1.077 180 L CA 2.316 57.207 54.840 0.085 0.000 0.747 180 L CB -0.588 41.504 42.059 0.055 0.000 0.896 180 L HN 0.506 nan 8.230 nan 0.000 0.432 181 I N -0.563 120.087 120.570 0.134 0.000 2.441 181 I HA 0.527 4.698 4.170 0.001 0.000 0.295 181 I C 0.034 176.204 176.117 0.089 0.000 0.994 181 I CA -0.479 60.876 61.300 0.092 0.000 1.144 181 I CB 1.862 39.895 38.000 0.054 0.000 1.314 181 I HN 0.165 nan 8.210 nan 0.000 0.445 182 S N 6.740 122.425 115.700 -0.024 0.000 2.532 182 S HA 0.785 5.256 4.470 0.001 0.000 0.299 182 S C -0.960 173.533 174.600 -0.179 0.000 1.105 182 S CA -0.564 57.495 58.200 -0.236 0.000 1.018 182 S CB 0.679 63.683 63.200 -0.327 0.000 1.021 182 S HN 0.447 nan 8.310 nan 0.000 0.483 183 L N 3.573 124.672 121.223 -0.207 0.000 2.354 183 L HA 0.648 4.988 4.340 0.001 0.000 0.269 183 L C -0.269 176.509 176.870 -0.154 0.000 1.005 183 L CA -0.819 53.939 54.840 -0.136 0.000 0.819 183 L CB 2.001 44.005 42.059 -0.092 0.000 1.311 183 L HN 0.615 nan 8.230 nan 0.000 0.423 184 Q N 1.060 120.793 119.800 -0.112 0.000 2.337 184 Q HA 0.505 4.846 4.340 0.001 0.000 0.266 184 Q C -1.379 174.572 176.000 -0.082 0.000 1.023 184 Q CA -0.735 55.007 55.803 -0.100 0.000 0.829 184 Q CB 2.446 31.132 28.738 -0.086 0.000 1.306 184 Q HN 0.481 nan 8.270 nan 0.000 0.449 185 V N 5.148 125.012 119.914 -0.083 0.000 2.521 185 V HA 0.057 4.178 4.120 0.001 0.000 0.286 185 V C 0.546 176.595 176.094 -0.075 0.000 1.034 185 V CA 0.201 62.450 62.300 -0.085 0.000 1.045 185 V CB 1.008 32.775 31.823 -0.094 0.000 0.974 185 V HN 0.830 nan 8.190 nan 0.000 0.480 186 K N 3.013 123.369 120.400 -0.072 0.000 2.387 186 K HA 0.284 4.605 4.320 0.001 0.000 0.197 186 K C 0.698 177.262 176.600 -0.060 0.000 1.127 186 K CA 0.667 56.920 56.287 -0.055 0.000 0.950 186 K CB 0.548 33.026 32.500 -0.038 0.000 1.017 186 K HN 0.760 nan 8.250 nan 0.000 0.519 187 Q N 1.050 120.798 119.800 -0.087 0.000 2.331 187 Q HA 0.644 4.985 4.340 0.001 0.000 0.272 187 Q C -0.576 175.267 176.000 -0.262 0.000 1.062 187 Q CA -0.584 55.151 55.803 -0.114 0.000 0.806 187 Q CB 1.471 30.187 28.738 -0.037 0.000 1.312 187 Q HN 0.218 nan 8.270 nan 0.000 0.431 192 F N -2.833 117.102 119.950 -0.025 0.000 2.744 192 F HA 0.818 5.346 4.527 0.001 0.000 0.311 192 F C -1.368 174.408 175.800 -0.040 0.000 1.144 192 F CA -1.936 56.046 58.000 -0.031 0.000 0.938 192 F CB 1.017 40.003 39.000 -0.024 0.000 1.292 192 F HN 0.816 nan 8.300 nan 0.000 0.444 193 L N 1.501 122.580 121.223 -0.240 0.000 2.470 193 L HA 0.980 5.320 4.340 0.001 0.000 0.268 193 L C -1.075 175.713 176.870 -0.136 0.000 0.964 193 L CA -0.679 53.956 54.840 -0.341 0.000 0.839 193 L CB 0.793 42.719 42.059 -0.223 0.000 1.276 193 L HN 1.840 nan 8.230 nan 0.000 0.403 194 V N 2.050 121.887 119.914 -0.129 0.000 2.364 194 V HA 0.827 4.948 4.120 0.001 0.000 0.272 194 V C 0.585 176.649 176.094 -0.050 0.000 1.036 194 V CA 0.153 62.441 62.300 -0.020 0.000 0.880 194 V CB 1.108 32.954 31.823 0.039 0.000 0.991 194 V HN 1.465 nan 8.190 nan 0.000 0.460 195 T N 1.723 116.254 114.554 -0.038 0.000 2.930 195 T HA 0.887 5.238 4.350 0.001 0.000 0.290 195 T C -0.253 174.425 174.700 -0.036 0.000 1.052 195 T CA 0.202 62.274 62.100 -0.048 0.000 1.017 195 T CB 1.693 70.527 68.868 -0.056 0.000 1.137 195 T HN 1.633 nan 8.240 nan 0.000 0.511 196 E N 0.783 120.958 120.200 -0.042 0.000 2.171 196 E HA 0.598 4.949 4.350 0.001 0.000 0.271 196 E C -0.355 176.219 176.600 -0.044 0.000 0.916 196 E CA -1.093 55.285 56.400 -0.036 0.000 0.774 196 E CB 1.455 31.135 29.700 -0.034 0.000 1.128 196 E HN 0.820 nan 8.360 nan 0.000 0.403 197 V N 2.770 122.664 119.914 -0.034 0.000 2.421 197 V HA 0.437 4.558 4.120 0.001 0.000 0.271 197 V C 1.673 177.744 176.094 -0.038 0.000 1.031 197 V CA 1.035 63.314 62.300 -0.036 0.000 1.032 197 V CB -0.062 31.749 31.823 -0.020 0.000 1.009 197 V HN 1.054 nan 8.190 nan 0.000 0.477 198 E N 3.653 123.819 120.200 -0.057 0.000 2.060 198 E HA 0.051 4.401 4.350 0.001 0.000 0.189 198 E C 1.100 177.681 176.600 -0.031 0.000 0.974 198 E CA 1.132 57.501 56.400 -0.052 0.000 0.808 198 E CB -0.310 29.341 29.700 -0.082 0.000 0.768 198 E HN 0.905 nan 8.360 nan 0.000 0.453 199 N N 0.111 118.793 118.700 -0.029 0.000 2.442 199 N HA 0.567 5.308 4.740 0.001 0.000 0.274 199 N C 0.162 175.678 175.510 0.010 0.000 1.002 199 N CA -0.166 52.887 53.050 0.004 0.000 0.910 199 N CB 1.632 40.139 38.487 0.034 0.000 1.244 199 N HN 0.602 nan 8.380 nan 0.000 0.492 200 G N -0.704 108.103 108.800 0.012 0.000 2.511 200 G HA2 0.930 4.891 3.960 0.001 0.000 0.316 200 G HA3 0.930 4.891 3.960 0.001 0.000 0.316 200 G C 0.464 175.377 174.900 0.022 0.000 1.210 200 G CA -0.148 44.960 45.100 0.013 0.000 0.969 200 G HN 1.490 nan 8.290 nan 0.000 0.492 201 G N -1.615 107.198 108.800 0.021 0.000 2.320 201 G HA2 0.411 4.372 3.960 0.001 0.000 0.297 201 G HA3 0.411 4.372 3.960 0.001 0.000 0.297 201 G C -0.746 174.168 174.900 0.023 0.000 1.344 201 G CA -0.483 44.631 45.100 0.024 0.000 0.851 201 G HN 0.924 nan 8.290 nan 0.000 0.567 202 S N 0.010 115.724 115.700 0.023 0.000 2.443 202 S HA 0.379 4.849 4.470 0.001 0.000 0.284 202 S C 0.118 174.735 174.600 0.027 0.000 1.206 202 S CA -0.178 58.036 58.200 0.023 0.000 1.074 202 S CB 0.844 64.057 63.200 0.021 0.000 0.963 202 S HN 0.796 nan 8.310 nan 0.000 0.501 203 L N 4.594 125.834 121.223 0.029 0.000 2.312 203 L HA 0.764 5.104 4.340 0.001 0.000 0.281 203 L C 0.514 177.405 176.870 0.036 0.000 1.070 203 L CA 0.338 55.199 54.840 0.034 0.000 0.805 203 L CB 0.627 42.707 42.059 0.036 0.000 1.174 203 L HN 0.643 nan 8.230 nan 0.000 0.434 204 G N 2.127 110.951 108.800 0.040 0.000 3.107 204 G HA2 0.708 4.669 3.960 0.001 0.000 0.232 204 G HA3 0.708 4.669 3.960 0.001 0.000 0.232 204 G C -0.981 173.951 174.900 0.053 0.000 1.339 204 G CA -0.129 44.996 45.100 0.041 0.000 1.033 204 G HN 0.952 nan 8.290 nan 0.000 0.567 205 S N -1.914 113.818 115.700 0.053 0.000 2.578 205 S HA 0.648 5.119 4.470 0.001 0.000 0.283 205 S C 0.750 175.393 174.600 0.072 0.000 1.195 205 S CA 0.729 58.970 58.200 0.068 0.000 1.050 205 S CB 0.245 63.480 63.200 0.058 0.000 1.012 205 S HN 2.125 nan 8.310 nan 0.000 0.511 206 K N 1.598 122.057 120.400 0.097 0.000 3.257 206 K HA -0.108 4.212 4.320 0.001 0.000 0.270 206 K C -0.074 176.564 176.600 0.063 0.000 0.984 206 K CA 1.572 57.915 56.287 0.093 0.000 0.739 206 K CB -2.534 30.018 32.500 0.087 0.000 1.351 206 K HN 0.667 nan 8.250 nan 0.000 0.463 207 K N -0.155 120.278 120.400 0.055 0.000 2.110 207 K HA 0.621 4.942 4.320 0.001 0.000 0.263 207 K C 1.009 177.621 176.600 0.019 0.000 0.975 207 K CA -0.107 56.203 56.287 0.038 0.000 0.895 207 K CB 1.599 34.123 32.500 0.040 0.000 1.060 207 K HN 0.606 nan 8.250 nan 0.000 0.448 208 G N 0.511 109.316 108.800 0.008 0.000 2.442 208 G HA2 0.372 4.332 3.960 0.001 0.000 0.249 208 G HA3 0.372 4.332 3.960 0.001 0.000 0.249 208 G C -0.594 174.299 174.900 -0.012 0.000 1.263 208 G CA -0.375 44.714 45.100 -0.019 0.000 0.846 208 G HN 0.223 nan 8.290 nan 0.000 0.555 209 V N 2.676 122.569 119.914 -0.035 0.000 2.555 209 V HA 0.392 4.512 4.120 0.001 0.000 0.302 209 V C -0.428 175.653 176.094 -0.021 0.000 1.038 209 V CA -0.976 61.319 62.300 -0.008 0.000 0.887 209 V CB 1.934 33.747 31.823 -0.015 0.000 0.991 209 V HN 0.805 nan 8.190 nan 0.000 0.434 210 N N 3.630 122.360 118.700 0.050 0.000 2.269 210 N HA 0.718 5.459 4.740 0.001 0.000 0.304 210 N C -1.229 174.364 175.510 0.137 0.000 1.072 210 N CA -0.635 52.456 53.050 0.069 0.000 0.802 210 N CB 2.233 40.765 38.487 0.074 0.000 1.348 210 N HN 0.547 nan 8.380 nan 0.000 0.484 211 L N 2.122 123.423 121.223 0.131 0.000 2.408 211 L HA 0.470 4.811 4.340 0.001 0.000 0.257 211 L C -2.395 174.557 176.870 0.138 0.000 1.053 211 L CA -1.806 53.112 54.840 0.131 0.000 0.922 211 L CB 0.881 43.016 42.059 0.126 0.000 1.261 211 L HN 0.252 nan 8.230 nan 0.000 0.458 212 P HA 0.047 nan 4.420 nan 0.000 0.261 212 P C 1.078 178.409 177.300 0.052 0.000 1.183 212 P CA 0.833 64.010 63.100 0.129 0.000 0.761 212 P CB 0.909 32.718 31.700 0.181 0.000 0.785 213 G N 2.033 110.849 108.800 0.026 0.000 2.205 213 G HA2 -0.226 3.734 3.960 0.001 0.000 0.261 213 G HA3 -0.226 3.734 3.960 0.001 0.000 0.261 213 G C 0.445 175.352 174.900 0.012 0.000 0.980 213 G CA 0.080 45.138 45.100 -0.069 0.000 0.632 213 G HN 0.872 nan 8.290 nan 0.000 0.533 214 A N 0.213 123.068 122.820 0.058 0.000 2.354 214 A HA 0.801 5.122 4.320 0.001 0.000 0.269 214 A C 0.811 178.445 177.584 0.083 0.000 1.109 214 A CA 0.885 52.965 52.037 0.072 0.000 0.800 214 A CB 0.804 19.864 19.000 0.100 0.000 1.045 214 A HN 1.990 nan 8.150 nan 0.000 0.489 215 A N 2.949 125.810 122.820 0.069 0.000 2.807 215 A HA 0.497 4.818 4.320 0.001 0.000 0.307 215 A C 0.080 177.717 177.584 0.088 0.000 1.532 215 A CA -0.304 51.766 52.037 0.054 0.000 1.215 215 A CB -0.783 18.240 19.000 0.039 0.000 1.127 215 A HN 0.821 nan 8.150 nan 0.000 0.543 216 V N 3.083 123.057 119.914 0.100 0.000 2.572 216 V HA 0.081 4.202 4.120 0.001 0.000 0.291 216 V C 0.913 177.078 176.094 0.119 0.000 1.039 216 V CA 0.576 62.970 62.300 0.157 0.000 1.055 216 V CB 1.104 33.057 31.823 0.216 0.000 0.969 216 V HN 0.964 nan 8.190 nan 0.000 0.482 217 D N 3.428 123.939 120.400 0.184 0.000 2.395 217 D HA 0.087 4.728 4.640 0.001 0.000 0.213 217 D C 0.467 176.846 176.300 0.132 0.000 1.110 217 D CA -0.362 53.723 54.000 0.142 0.000 0.835 217 D CB -0.125 40.763 40.800 0.146 0.000 0.965 217 D HN 0.418 nan 8.370 nan 0.000 0.505 218 L N 0.740 122.011 121.223 0.080 0.000 2.581 218 L HA 0.036 4.377 4.340 0.001 0.000 0.299 218 L C -1.674 175.237 176.870 0.068 0.000 1.261 218 L CA -0.827 54.034 54.840 0.035 0.000 0.866 218 L CB -0.327 41.691 42.059 -0.068 0.000 1.113 218 L HN -0.075 nan 8.230 nan 0.000 0.514 219 P HA -0.038 nan 4.420 nan 0.000 0.267 219 P C 0.092 177.426 177.300 0.057 0.000 1.200 219 P CA 0.061 63.194 63.100 0.054 0.000 0.772 219 P CB 0.699 32.428 31.700 0.049 0.000 0.855 220 A N 2.736 125.580 122.820 0.041 0.000 1.940 220 A HA -0.024 4.297 4.320 0.001 0.000 0.219 220 A C 0.843 178.454 177.584 0.045 0.000 1.176 220 A CA 1.996 54.052 52.037 0.032 0.000 0.631 220 A CB -0.935 18.072 19.000 0.011 0.000 0.814 220 A HN 0.514 nan 8.150 nan 0.000 0.446 221 V N -2.372 117.566 119.914 0.041 0.000 2.709 221 V HA 0.662 4.783 4.120 0.001 0.000 0.308 221 V C -0.083 176.035 176.094 0.039 0.000 1.062 221 V CA -0.512 61.812 62.300 0.039 0.000 0.901 221 V CB 1.151 32.992 31.823 0.030 0.000 1.003 221 V HN 0.551 nan 8.190 nan 0.000 0.425 222 S N 2.157 117.880 115.700 0.037 0.000 2.608 222 S HA 0.550 5.021 4.470 0.001 0.000 0.261 222 S C 1.355 175.979 174.600 0.039 0.000 1.314 222 S CA 0.498 58.718 58.200 0.035 0.000 0.992 222 S CB 1.146 64.362 63.200 0.027 0.000 0.935 222 S HN 1.719 nan 8.310 nan 0.000 0.564 223 E N 0.784 121.007 120.200 0.039 0.000 2.085 223 E HA -0.189 4.162 4.350 0.001 0.000 0.194 223 E C 1.930 178.559 176.600 0.048 0.000 0.994 223 E CA 1.879 58.304 56.400 0.042 0.000 0.801 223 E CB -0.928 28.795 29.700 0.039 0.000 0.743 223 E HN 0.847 nan 8.360 nan 0.000 0.453 224 K N 0.156 120.586 120.400 0.049 0.000 2.026 224 K HA -0.203 4.117 4.320 0.001 0.000 0.208 224 K C 1.836 178.487 176.600 0.085 0.000 1.048 224 K CA 1.694 58.021 56.287 0.066 0.000 0.929 224 K CB -0.191 32.346 32.500 0.062 0.000 0.713 224 K HN 0.297 nan 8.250 nan 0.000 0.439 225 D N 0.970 121.407 120.400 0.062 0.000 2.116 225 D HA -0.192 4.449 4.640 0.001 0.000 0.193 225 D C 1.968 178.291 176.300 0.038 0.000 0.998 225 D CA 1.419 55.446 54.000 0.044 0.000 0.836 225 D CB -0.239 40.580 40.800 0.031 0.000 0.951 225 D HN 0.325 nan 8.370 nan 0.000 0.449 226 I N 0.974 121.572 120.570 0.046 0.000 2.163 226 I HA -0.290 3.881 4.170 0.001 0.000 0.243 226 I C 2.509 178.668 176.117 0.070 0.000 1.085 226 I CA 1.049 62.376 61.300 0.046 0.000 1.347 226 I CB -0.180 37.847 38.000 0.045 0.000 1.044 226 I HN -0.052 nan 8.210 nan 0.000 0.408 227 Q N 0.424 120.285 119.800 0.102 0.000 2.084 227 Q HA -0.217 4.124 4.340 0.001 0.000 0.202 227 Q C 1.842 177.988 176.000 0.243 0.000 0.978 227 Q CA 1.592 57.498 55.803 0.172 0.000 0.844 227 Q CB -0.495 28.339 28.738 0.159 0.000 0.898 227 Q HN 0.539 nan 8.270 nan 0.000 0.426 228 D N 0.217 120.729 120.400 0.186 0.000 2.149 228 D HA -0.052 4.588 4.640 0.001 0.000 0.201 228 D C 2.176 178.409 176.300 -0.112 0.000 0.972 228 D CA 0.520 54.555 54.000 0.058 0.000 0.835 228 D CB -0.158 40.630 40.800 -0.019 0.000 0.966 228 D HN 0.172 nan 8.370 nan 0.000 0.476 229 L N 0.695 121.874 121.223 -0.074 0.000 2.017 229 L HA -0.145 4.195 4.340 0.001 0.000 0.208 229 L C 2.366 179.205 176.870 -0.051 0.000 1.073 229 L CA 0.999 55.782 54.840 -0.095 0.000 0.745 229 L CB -0.290 41.736 42.059 -0.054 0.000 0.894 229 L HN -0.085 nan 8.230 nan 0.000 0.432 230 K N -0.250 120.160 120.400 0.017 0.000 2.063 230 K HA -0.220 4.101 4.320 0.001 0.000 0.208 230 K C 2.065 178.698 176.600 0.054 0.000 1.048 230 K CA 1.559 57.870 56.287 0.040 0.000 0.928 230 K CB -0.716 31.832 32.500 0.079 0.000 0.713 230 K HN 0.177 nan 8.250 nan 0.000 0.442 231 F N 1.698 121.593 119.950 -0.091 0.000 2.171 231 F HA -0.118 4.409 4.527 0.001 0.000 0.300 231 F C 2.128 177.832 175.800 -0.161 0.000 1.090 231 F CA 1.698 59.607 58.000 -0.153 0.000 1.293 231 F CB -0.698 38.046 39.000 -0.426 0.000 1.013 231 F HN 0.066 nan 8.300 nan 0.000 0.486 232 G N 0.005 108.655 108.800 -0.251 0.000 2.440 232 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 232 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 232 G C 1.769 176.518 174.900 -0.253 0.000 1.154 232 G CA 1.257 46.161 45.100 -0.326 0.000 0.767 232 G HN 0.349 nan 8.290 nan 0.000 0.552 233 V N 0.852 120.667 119.914 -0.165 0.000 2.295 233 V HA -0.195 3.926 4.120 0.001 0.000 0.246 233 V C 2.678 178.693 176.094 -0.131 0.000 1.049 233 V CA 2.285 64.515 62.300 -0.116 0.000 1.024 233 V CB -0.647 31.139 31.823 -0.063 0.000 0.648 233 V HN 0.492 nan 8.190 nan 0.000 0.447 234 E N -0.204 119.907 120.200 -0.147 0.000 2.070 234 E HA -0.271 4.080 4.350 0.001 0.000 0.197 234 E C 2.166 178.645 176.600 -0.203 0.000 1.004 234 E CA 1.372 57.687 56.400 -0.141 0.000 0.805 234 E CB -0.183 29.449 29.700 -0.113 0.000 0.744 234 E HN 0.537 nan 8.360 nan 0.000 0.451 235 Q N 0.364 119.949 119.800 -0.357 0.000 2.444 235 Q HA -0.053 4.288 4.340 0.001 0.000 0.206 235 Q C -0.173 175.706 176.000 -0.201 0.000 0.948 235 Q CA 0.438 56.033 55.803 -0.346 0.000 0.946 235 Q CB 0.290 28.672 28.738 -0.593 0.000 1.027 235 Q HN 0.210 nan 8.270 nan 0.000 0.513 236 D N -0.003 120.299 120.400 -0.163 0.000 2.739 236 D HA -0.139 4.502 4.640 0.001 0.000 0.240 236 D C -0.269 175.975 176.300 -0.093 0.000 1.114 236 D CA 0.564 54.504 54.000 -0.100 0.000 0.695 236 D CB -1.330 39.431 40.800 -0.065 0.000 1.078 236 D HN 0.140 nan 8.370 nan 0.000 0.434 237 V N -2.497 117.341 119.914 -0.127 0.000 3.051 237 V HA 0.345 4.466 4.120 0.001 0.000 0.306 237 V C 1.390 177.435 176.094 -0.082 0.000 1.083 237 V CA 0.287 62.517 62.300 -0.117 0.000 1.104 237 V CB 1.356 33.078 31.823 -0.168 0.000 1.027 237 V HN 0.046 nan 8.190 nan 0.000 0.483 238 D N 2.300 122.660 120.400 -0.067 0.000 2.305 238 D HA 0.181 4.822 4.640 0.001 0.000 0.206 238 D C 0.600 176.881 176.300 -0.032 0.000 0.974 238 D CA 1.455 55.439 54.000 -0.027 0.000 0.871 238 D CB 0.474 41.278 40.800 0.007 0.000 0.947 238 D HN 0.830 nan 8.370 nan 0.000 0.516 239 M N -1.611 117.935 119.600 -0.091 0.000 2.562 239 M HA 0.410 4.891 4.480 0.001 0.000 0.281 239 M C -1.986 174.193 176.300 -0.202 0.000 1.195 239 M CA -0.853 54.396 55.300 -0.085 0.000 0.888 239 M CB 2.682 35.278 32.600 -0.007 0.000 1.731 239 M HN -0.429 nan 8.290 nan 0.000 0.493 240 V N 2.520 122.367 119.914 -0.111 0.000 2.495 240 V HA 0.582 4.703 4.120 0.001 0.000 0.298 240 V C -1.285 174.876 176.094 0.111 0.000 1.031 240 V CA -0.366 61.862 62.300 -0.121 0.000 0.871 240 V CB 1.920 33.700 31.823 -0.073 0.000 0.988 240 V HN 0.680 nan 8.190 nan 0.000 0.432 241 F N 3.595 123.522 119.950 -0.038 0.000 2.350 241 F HA 0.642 5.170 4.527 0.001 0.000 0.365 241 F C 0.690 176.478 175.800 -0.019 0.000 1.122 241 F CA -1.572 56.414 58.000 -0.023 0.000 1.139 241 F CB 0.909 39.905 39.000 -0.007 0.000 1.220 241 F HN 0.502 nan 8.300 nan 0.000 0.499 242 A N 2.787 125.701 122.820 0.156 0.000 2.269 242 A HA 0.553 4.874 4.320 0.001 0.000 0.302 242 A C 0.382 178.016 177.584 0.083 0.000 1.266 242 A CA -0.367 51.718 52.037 0.081 0.000 0.894 242 A CB 0.098 19.121 19.000 0.039 0.000 1.147 242 A HN 0.590 nan 8.150 nan 0.000 0.537 243 S N 1.063 116.821 115.700 0.096 0.000 2.580 243 S HA 0.400 4.871 4.470 0.001 0.000 0.274 243 S C 0.223 174.938 174.600 0.191 0.000 1.329 243 S CA 0.007 58.283 58.200 0.125 0.000 1.036 243 S CB -0.208 63.057 63.200 0.109 0.000 0.919 243 S HN 1.203 nan 8.310 nan 0.000 0.515 244 F N 1.148 121.090 119.950 -0.014 0.000 3.039 244 F HA -0.171 4.357 4.527 0.001 0.000 0.287 244 F C -0.487 175.296 175.800 -0.028 0.000 0.956 244 F CA -0.359 57.627 58.000 -0.024 0.000 0.971 244 F CB -0.820 38.160 39.000 -0.034 0.000 0.943 244 F HN 0.384 nan 8.300 nan 0.000 0.766 245 I N 2.202 122.714 120.570 -0.097 0.000 2.396 245 I HA 0.084 4.255 4.170 0.001 0.000 0.289 245 I C 1.296 177.263 176.117 -0.250 0.000 1.056 245 I CA 0.393 61.600 61.300 -0.156 0.000 1.365 245 I CB 1.265 39.204 38.000 -0.101 0.000 1.407 245 I HN 0.373 nan 8.210 nan 0.000 0.509 246 R N 4.913 125.244 120.500 -0.282 0.000 2.373 246 R HA 0.189 4.530 4.340 0.001 0.000 0.221 246 R C -0.287 175.905 176.300 -0.179 0.000 0.893 246 R CA 0.126 56.059 56.100 -0.278 0.000 1.049 246 R CB 0.608 30.695 30.300 -0.355 0.000 1.119 246 R HN 0.626 nan 8.270 nan 0.000 0.535 247 K N -2.431 117.871 120.400 -0.165 0.000 2.625 247 K HA 0.440 4.760 4.320 0.001 0.000 0.284 247 K C -0.219 176.273 176.600 -0.180 0.000 0.984 247 K CA -0.286 55.915 56.287 -0.142 0.000 0.865 247 K CB 0.957 33.394 32.500 -0.105 0.000 1.468 247 K HN -0.147 nan 8.250 nan 0.000 0.407 248 A N 1.177 123.880 122.820 -0.196 0.000 1.940 248 A HA -0.209 4.112 4.320 0.001 0.000 0.219 248 A C 2.123 179.431 177.584 -0.460 0.000 1.176 248 A CA 2.538 54.373 52.037 -0.336 0.000 0.631 248 A CB -1.136 17.713 19.000 -0.251 0.000 0.814 248 A HN 0.891 nan 8.150 nan 0.000 0.446 249 S N 0.287 115.873 115.700 -0.189 0.000 2.400 249 S HA -0.208 4.262 4.470 0.001 0.000 0.232 249 S C 1.356 175.912 174.600 -0.072 0.000 1.025 249 S CA 1.482 59.651 58.200 -0.051 0.000 0.993 249 S CB -0.545 62.668 63.200 0.022 0.000 0.808 249 S HN 0.541 nan 8.310 nan 0.000 0.478 250 D N 1.738 122.071 120.400 -0.113 0.000 2.117 250 D HA -0.041 4.599 4.640 0.001 0.000 0.197 250 D C 2.149 178.394 176.300 -0.092 0.000 0.987 250 D CA 1.206 55.156 54.000 -0.083 0.000 0.829 250 D CB -0.602 40.139 40.800 -0.098 0.000 0.961 250 D HN 0.390 nan 8.370 nan 0.000 0.460 251 V N 1.377 121.182 119.914 -0.182 0.000 2.358 251 V HA -0.214 3.907 4.120 0.001 0.000 0.246 251 V C 2.202 178.247 176.094 -0.080 0.000 1.047 251 V CA 1.468 63.668 62.300 -0.166 0.000 1.035 251 V CB -0.626 31.045 31.823 -0.253 0.000 0.658 251 V HN 0.262 nan 8.190 nan 0.000 0.452 252 H N 0.567 119.620 119.070 -0.028 0.000 2.421 252 H HA -0.093 4.463 4.556 0.001 0.000 0.298 252 H C 2.360 177.680 175.328 -0.013 0.000 1.087 252 H CA 1.573 57.608 56.048 -0.021 0.000 1.330 252 H CB -0.141 29.608 29.762 -0.021 0.000 1.388 252 H HN 0.583 nan 8.280 nan 0.000 0.526 253 E N 0.153 120.409 120.200 0.094 0.000 2.072 253 E HA -0.080 4.271 4.350 0.001 0.000 0.191 253 E C 2.398 179.019 176.600 0.035 0.000 0.985 253 E CA 0.881 57.314 56.400 0.054 0.000 0.801 253 E CB 0.122 29.844 29.700 0.036 0.000 0.750 253 E HN 0.136 nan 8.360 nan 0.000 0.452 254 V N 1.342 121.269 119.914 0.022 0.000 2.343 254 V HA -0.273 3.848 4.120 0.001 0.000 0.247 254 V C 2.400 178.504 176.094 0.016 0.000 1.051 254 V CA 1.988 64.295 62.300 0.012 0.000 1.036 254 V CB -0.471 31.353 31.823 0.000 0.000 0.654 254 V HN 0.129 nan 8.190 nan 0.000 0.451 255 R N 0.828 121.347 120.500 0.032 0.000 2.091 255 R HA -0.198 4.143 4.340 0.001 0.000 0.238 255 R C 2.297 178.613 176.300 0.027 0.000 1.136 255 R CA 2.097 58.219 56.100 0.036 0.000 0.959 255 R CB -0.506 29.836 30.300 0.070 0.000 0.856 255 R HN 0.520 nan 8.270 nan 0.000 0.437 256 K N -0.531 119.889 120.400 0.034 0.000 2.032 256 K HA -0.111 4.210 4.320 0.001 0.000 0.209 256 K C 1.764 178.374 176.600 0.016 0.000 1.048 256 K CA 1.756 58.056 56.287 0.022 0.000 0.927 256 K CB -0.059 32.457 32.500 0.027 0.000 0.712 256 K HN 0.097 nan 8.250 nan 0.000 0.441 257 V N 1.608 121.532 119.914 0.016 0.000 2.343 257 V HA -0.245 3.876 4.120 0.001 0.000 0.247 257 V C 2.268 178.365 176.094 0.005 0.000 1.051 257 V CA 1.627 63.935 62.300 0.013 0.000 1.036 257 V CB -0.391 31.439 31.823 0.012 0.000 0.654 257 V HN 0.322 nan 8.190 nan 0.000 0.451 258 L N -0.213 121.009 121.223 -0.002 0.000 2.131 258 L HA 0.135 4.476 4.340 0.001 0.000 0.210 258 L C 1.599 178.466 176.870 -0.005 0.000 1.092 258 L CA 1.022 55.856 54.840 -0.011 0.000 0.759 258 L CB -1.128 40.922 42.059 -0.016 0.000 0.903 258 L HN 0.580 nan 8.230 nan 0.000 0.435 259 G N 0.339 109.140 108.800 0.001 0.000 2.641 259 G HA2 -0.422 3.539 3.960 0.001 0.000 0.254 259 G HA3 -0.422 3.539 3.960 0.001 0.000 0.254 259 G C 0.504 175.404 174.900 -0.000 0.000 1.315 259 G CA 0.527 45.629 45.100 0.002 0.000 0.907 259 G HN 0.301 nan 8.290 nan 0.000 0.572 260 E N -0.144 120.056 120.200 -0.000 0.000 2.077 260 E HA -0.074 4.277 4.350 0.001 0.000 0.193 260 E C 2.784 179.382 176.600 -0.003 0.000 0.989 260 E CA 2.443 58.842 56.400 -0.001 0.000 0.800 260 E CB -0.256 29.444 29.700 -0.001 0.000 0.746 260 E HN 0.438 nan 8.360 nan 0.000 0.452 261 K N -1.004 119.393 120.400 -0.004 0.000 2.097 261 K HA 0.015 4.336 4.320 0.001 0.000 0.206 261 K C 1.959 178.551 176.600 -0.013 0.000 1.049 261 K CA 1.110 57.392 56.287 -0.008 0.000 0.933 261 K CB -0.817 31.678 32.500 -0.009 0.000 0.717 261 K HN 0.424 nan 8.250 nan 0.000 0.442 262 G N 1.442 110.234 108.800 -0.013 0.000 3.448 262 G HA2 -0.007 3.953 3.960 0.001 0.000 0.261 262 G HA3 -0.007 3.953 3.960 0.001 0.000 0.261 262 G C 1.097 175.992 174.900 -0.009 0.000 1.173 262 G CA 0.008 45.096 45.100 -0.018 0.000 0.835 262 G HN 0.591 nan 8.290 nan 0.000 0.534 263 K N -0.186 120.212 120.400 -0.003 0.000 2.280 263 K HA 0.002 4.323 4.320 0.001 0.000 0.202 263 K C 1.173 177.778 176.600 0.009 0.000 1.047 263 K CA 0.901 57.190 56.287 0.003 0.000 0.942 263 K CB -0.004 32.498 32.500 0.003 0.000 0.739 263 K HN 0.051 nan 8.250 nan 0.000 0.457 264 N N 0.760 119.465 118.700 0.008 0.000 2.280 264 N HA 0.166 4.906 4.740 0.001 0.000 0.192 264 N C -0.013 175.510 175.510 0.021 0.000 1.109 264 N CA 0.078 53.139 53.050 0.019 0.000 0.855 264 N CB 0.331 38.829 38.487 0.019 0.000 0.974 264 N HN 0.210 nan 8.380 nan 0.000 0.482 265 I N 1.993 122.566 120.570 0.006 0.000 2.533 265 I HA -0.009 4.162 4.170 0.001 0.000 0.284 265 I C 0.448 176.572 176.117 0.012 0.000 1.109 265 I CA -0.210 61.089 61.300 -0.002 0.000 1.412 265 I CB 0.532 38.514 38.000 -0.029 0.000 1.396 265 I HN -0.343 nan 8.210 nan 0.000 0.543 266 K N 7.405 127.820 120.400 0.025 0.000 2.298 266 K HA 0.448 4.769 4.320 0.001 0.000 0.280 266 K C -0.402 176.221 176.600 0.038 0.000 1.032 266 K CA -0.166 56.144 56.287 0.040 0.000 0.958 266 K CB 1.075 33.610 32.500 0.058 0.000 0.978 266 K HN 0.499 nan 8.250 nan 0.000 0.472 267 I N 4.461 125.051 120.570 0.034 0.000 2.355 267 I HA 0.211 4.382 4.170 0.001 0.000 0.288 267 I C -0.226 175.914 176.117 0.038 0.000 0.999 267 I CA -0.752 60.570 61.300 0.037 0.000 1.163 267 I CB 1.003 39.010 38.000 0.012 0.000 1.316 267 I HN 0.184 nan 8.210 nan 0.000 0.454 268 I N 5.140 125.768 120.570 0.096 0.000 2.328 268 I HA 0.235 4.406 4.170 0.001 0.000 0.287 268 I C 0.363 176.491 176.117 0.018 0.000 1.012 268 I CA -0.200 61.128 61.300 0.047 0.000 1.195 268 I CB 1.239 39.294 38.000 0.091 0.000 1.350 268 I HN 0.442 nan 8.210 nan 0.000 0.464 269 S N 6.491 122.167 115.700 -0.040 0.000 2.499 269 S HA 0.281 4.752 4.470 0.001 0.000 0.275 269 S C 0.247 174.824 174.600 -0.039 0.000 1.257 269 S CA -0.572 57.602 58.200 -0.043 0.000 1.050 269 S CB 0.588 63.734 63.200 -0.089 0.000 0.937 269 S HN 0.355 nan 8.310 nan 0.000 0.490 270 K N 3.160 123.552 120.400 -0.013 0.000 2.285 270 K HA 0.308 4.629 4.320 0.001 0.000 0.286 270 K C -0.565 176.039 176.600 0.006 0.000 1.072 270 K CA -0.358 55.924 56.287 -0.008 0.000 0.913 270 K CB 0.490 33.006 32.500 0.026 0.000 1.067 270 K HN 0.417 nan 8.250 nan 0.000 0.479 271 I N 3.774 124.350 120.570 0.011 0.000 2.312 271 I HA 0.078 4.248 4.170 0.001 0.000 0.291 271 I C 0.738 176.863 176.117 0.014 0.000 1.031 271 I CA 0.336 61.645 61.300 0.016 0.000 1.293 271 I CB 0.861 38.902 38.000 0.068 0.000 1.403 271 I HN 0.776 nan 8.210 nan 0.000 0.484 272 E N 4.229 124.446 120.200 0.029 0.000 2.639 272 E HA 0.077 4.428 4.350 0.001 0.000 0.225 272 E C -0.128 176.532 176.600 0.100 0.000 0.921 272 E CA -0.107 56.345 56.400 0.086 0.000 1.184 272 E CB 0.838 30.663 29.700 0.208 0.000 1.160 272 E HN 0.752 nan 8.360 nan 0.000 0.547 273 N N -0.839 117.887 118.700 0.043 0.000 3.039 273 N HA -0.000 4.740 4.740 0.001 0.000 0.257 273 N C 0.390 175.916 175.510 0.026 0.000 1.497 273 N CA -0.519 52.571 53.050 0.067 0.000 0.861 273 N CB 0.637 39.203 38.487 0.132 0.000 1.479 273 N HN -0.198 nan 8.380 nan 0.000 0.547 274 H N -0.051 119.014 119.070 -0.009 0.000 2.321 274 H HA -0.076 4.481 4.556 0.001 0.000 0.300 274 H C 1.114 176.421 175.328 -0.036 0.000 1.087 274 H CA 2.349 58.385 56.048 -0.020 0.000 1.319 274 H CB 0.280 30.039 29.762 -0.005 0.000 1.379 274 H HN 0.786 nan 8.280 nan 0.000 0.501 275 E N -0.309 119.891 120.200 0.001 0.000 2.085 275 E HA -0.125 4.226 4.350 0.001 0.000 0.194 275 E C 2.415 178.938 176.600 -0.127 0.000 0.994 275 E CA 0.953 57.317 56.400 -0.061 0.000 0.801 275 E CB -0.312 29.356 29.700 -0.055 0.000 0.743 275 E HN 0.587 nan 8.360 nan 0.000 0.453 276 G N 0.422 109.140 108.800 -0.137 0.000 2.440 276 G HA2 -0.245 3.715 3.960 0.001 0.000 0.218 276 G HA3 -0.245 3.715 3.960 0.001 0.000 0.218 276 G C 1.644 176.521 174.900 -0.037 0.000 1.154 276 G CA 1.011 46.051 45.100 -0.101 0.000 0.767 276 G HN 0.234 nan 8.290 nan 0.000 0.552 277 V N 1.218 121.067 119.914 -0.108 0.000 2.295 277 V HA -0.118 4.003 4.120 0.001 0.000 0.246 277 V C 3.474 179.490 176.094 -0.131 0.000 1.049 277 V CA 2.693 64.913 62.300 -0.132 0.000 1.024 277 V CB -1.027 30.658 31.823 -0.231 0.000 0.648 277 V HN 0.547 nan 8.190 nan 0.000 0.447 278 R N 0.536 120.891 120.500 -0.241 0.000 2.096 278 R HA -0.064 4.276 4.340 0.001 0.000 0.235 278 R C 2.103 178.363 176.300 -0.066 0.000 1.127 278 R CA 1.598 57.588 56.100 -0.183 0.000 0.968 278 R CB -0.914 29.258 30.300 -0.213 0.000 0.861 278 R HN 0.622 nan 8.270 nan 0.000 0.440 279 R N -0.714 119.754 120.500 -0.054 0.000 2.568 279 R HA 0.223 4.564 4.340 0.001 0.000 0.288 279 R C 1.132 177.419 176.300 -0.021 0.000 1.077 279 R CA -0.170 55.906 56.100 -0.040 0.000 1.102 279 R CB -0.337 29.923 30.300 -0.068 0.000 1.278 279 R HN 0.472 nan 8.270 nan 0.000 0.560 280 F N 2.079 121.960 119.950 -0.116 0.000 2.095 280 F HA -0.243 4.284 4.527 0.001 0.000 0.298 280 F C 1.520 177.267 175.800 -0.088 0.000 1.104 280 F CA 1.812 59.747 58.000 -0.107 0.000 1.232 280 F CB 0.162 39.097 39.000 -0.109 0.000 0.987 280 F HN 0.029 nan 8.300 nan 0.000 0.475 281 D N 0.286 120.665 120.400 -0.035 0.000 2.123 281 D HA -0.235 4.406 4.640 0.001 0.000 0.196 281 D C 2.162 178.347 176.300 -0.191 0.000 0.992 281 D CA 1.812 55.744 54.000 -0.113 0.000 0.833 281 D CB -0.593 40.202 40.800 -0.009 0.000 0.954 281 D HN 0.687 nan 8.370 nan 0.000 0.455 282 E N 0.484 120.594 120.200 -0.149 0.000 2.150 282 E HA -0.111 4.240 4.350 0.001 0.000 0.193 282 E C 2.191 178.666 176.600 -0.208 0.000 0.985 282 E CA 0.621 56.937 56.400 -0.140 0.000 0.814 282 E CB -0.386 29.258 29.700 -0.095 0.000 0.752 282 E HN 0.263 nan 8.360 nan 0.000 0.466 283 I N 0.583 120.983 120.570 -0.283 0.000 2.286 283 I HA -0.192 3.978 4.170 0.001 0.000 0.245 283 I C 2.447 178.338 176.117 -0.376 0.000 1.104 283 I CA 0.540 61.646 61.300 -0.323 0.000 1.397 283 I CB -0.153 37.655 38.000 -0.320 0.000 1.072 283 I HN 0.172 nan 8.210 nan 0.000 0.417 284 L N 0.828 121.720 121.223 -0.552 0.000 2.046 284 L HA -0.211 4.130 4.340 0.001 0.000 0.208 284 L C 2.489 179.202 176.870 -0.262 0.000 1.077 284 L CA 1.900 56.439 54.840 -0.502 0.000 0.747 284 L CB -0.836 40.824 42.059 -0.665 0.000 0.896 284 L HN 0.211 nan 8.230 nan 0.000 0.432 285 E N 0.088 120.163 120.200 -0.209 0.000 2.085 285 E HA -0.237 4.113 4.350 0.001 0.000 0.194 285 E C 1.902 178.457 176.600 -0.076 0.000 0.994 285 E CA 1.554 57.888 56.400 -0.110 0.000 0.801 285 E CB -0.090 29.563 29.700 -0.078 0.000 0.743 285 E HN 0.603 nan 8.360 nan 0.000 0.453 286 A N 0.203 122.960 122.820 -0.105 0.000 2.123 286 A HA 0.090 4.410 4.320 0.001 0.000 0.214 286 A C 1.328 178.872 177.584 -0.067 0.000 1.152 286 A CA 0.251 52.252 52.037 -0.059 0.000 0.728 286 A CB 0.151 19.024 19.000 -0.211 0.000 0.814 286 A HN 0.142 nan 8.150 nan 0.000 0.464 287 S N -0.177 115.458 115.700 -0.108 0.000 2.722 287 S HA 0.300 4.770 4.470 0.001 0.000 0.292 287 S C 0.051 174.617 174.600 -0.057 0.000 1.135 287 S CA -0.562 57.585 58.200 -0.088 0.000 1.003 287 S CB 1.025 64.148 63.200 -0.128 0.000 1.067 287 S HN 0.374 nan 8.310 nan 0.000 0.546 288 D N 0.369 120.747 120.400 -0.037 0.000 2.305 288 D HA 0.242 4.883 4.640 0.001 0.000 0.206 288 D C 0.819 177.078 176.300 -0.068 0.000 0.974 288 D CA 0.595 54.581 54.000 -0.024 0.000 0.871 288 D CB 0.361 41.165 40.800 0.006 0.000 0.947 288 D HN 0.633 nan 8.370 nan 0.000 0.516 289 G N -0.198 108.550 108.800 -0.087 0.000 2.430 289 G HA2 0.437 4.398 3.960 0.001 0.000 0.300 289 G HA3 0.437 4.398 3.960 0.001 0.000 0.300 289 G C -1.883 172.954 174.900 -0.105 0.000 1.330 289 G CA -0.591 44.437 45.100 -0.119 0.000 0.813 289 G HN -0.079 nan 8.290 nan 0.000 0.487 290 I N 0.556 121.066 120.570 -0.100 0.000 2.686 290 I HA 0.527 4.698 4.170 0.001 0.000 0.295 290 I C -0.432 175.616 176.117 -0.115 0.000 1.114 290 I CA -0.691 60.574 61.300 -0.059 0.000 1.038 290 I CB 1.993 40.043 38.000 0.083 0.000 1.238 290 I HN 0.656 nan 8.210 nan 0.000 0.420 291 M N 5.750 125.272 119.600 -0.131 0.000 2.227 291 M HA 0.451 4.931 4.480 0.001 0.000 0.335 291 M C -1.313 174.935 176.300 -0.085 0.000 1.053 291 M CA -0.723 54.472 55.300 -0.175 0.000 0.973 291 M CB 1.623 34.046 32.600 -0.296 0.000 1.623 291 M HN 0.272 nan 8.290 nan 0.000 0.434 292 V N 5.229 125.094 119.914 -0.081 0.000 2.370 292 V HA 0.241 4.362 4.120 0.001 0.000 0.257 292 V C 0.576 176.636 176.094 -0.057 0.000 1.064 292 V CA -0.319 61.942 62.300 -0.064 0.000 0.975 292 V CB 0.040 31.818 31.823 -0.076 0.000 1.067 292 V HN 0.868 nan 8.190 nan 0.000 0.485 293 A N 5.990 128.788 122.820 -0.038 0.000 2.923 293 A HA 0.355 4.676 4.320 0.001 0.000 0.306 293 A C 1.409 178.986 177.584 -0.013 0.000 1.542 293 A CA -0.406 51.618 52.037 -0.022 0.000 1.225 293 A CB -0.278 18.723 19.000 0.002 0.000 1.147 293 A HN 0.847 nan 8.150 nan 0.000 0.542 294 R N 1.434 121.923 120.500 -0.018 0.000 2.115 294 R HA -0.089 4.252 4.340 0.001 0.000 0.230 294 R C 2.306 178.599 176.300 -0.011 0.000 1.111 294 R CA 1.154 57.244 56.100 -0.016 0.000 0.976 294 R CB -0.093 30.200 30.300 -0.012 0.000 0.870 294 R HN 0.712 nan 8.270 nan 0.000 0.445 295 G N 1.996 110.793 108.800 -0.006 0.000 2.628 295 G HA2 -0.308 3.652 3.960 0.001 0.000 0.217 295 G HA3 -0.308 3.652 3.960 0.001 0.000 0.217 295 G C 0.908 175.798 174.900 -0.017 0.000 1.240 295 G CA 1.336 46.432 45.100 -0.007 0.000 0.792 295 G HN 0.222 nan 8.290 nan 0.000 0.593 296 D N 0.011 120.408 120.400 -0.006 0.000 2.178 296 D HA -0.047 4.594 4.640 0.001 0.000 0.202 296 D C 2.433 178.732 176.300 -0.002 0.000 0.974 296 D CA 0.345 54.342 54.000 -0.006 0.000 0.841 296 D CB -0.240 40.573 40.800 0.021 0.000 0.953 296 D HN 0.179 nan 8.370 nan 0.000 0.478 297 L N 1.016 122.242 121.223 0.004 0.000 2.079 297 L HA -0.043 4.297 4.340 0.001 0.000 0.210 297 L C 2.103 178.960 176.870 -0.021 0.000 1.081 297 L CA 1.764 56.604 54.840 -0.001 0.000 0.752 297 L CB -0.772 41.278 42.059 -0.015 0.000 0.896 297 L HN 0.044 nan 8.230 nan 0.000 0.433 298 G N -1.587 107.193 108.800 -0.035 0.000 2.920 298 G HA2 -0.029 3.932 3.960 0.001 0.000 0.208 298 G HA3 -0.029 3.932 3.960 0.001 0.000 0.208 298 G C 1.454 176.289 174.900 -0.108 0.000 1.159 298 G CA 0.474 45.543 45.100 -0.051 0.000 0.784 298 G HN 0.464 nan 8.290 nan 0.000 0.535 299 I N -0.140 120.349 120.570 -0.135 0.000 2.494 299 I HA 0.023 4.194 4.170 0.001 0.000 0.250 299 I C 2.444 178.399 176.117 -0.270 0.000 1.112 299 I CA 0.566 61.701 61.300 -0.277 0.000 1.438 299 I CB 0.042 37.907 38.000 -0.225 0.000 1.111 299 I HN 0.016 nan 8.210 nan 0.000 0.431 300 E N 1.395 121.543 120.200 -0.087 0.000 2.152 300 E HA -0.001 4.350 4.350 0.001 0.000 0.192 300 E C 0.808 177.433 176.600 0.042 0.000 0.983 300 E CA 0.802 57.211 56.400 0.016 0.000 0.818 300 E CB 0.145 29.892 29.700 0.078 0.000 0.758 300 E HN 0.540 nan 8.360 nan 0.000 0.467 301 I N -2.227 118.352 120.570 0.014 0.000 2.957 301 I HA 0.473 4.644 4.170 0.001 0.000 0.310 301 I C -2.739 173.379 176.117 0.003 0.000 1.063 301 I CA -3.044 58.275 61.300 0.032 0.000 1.033 301 I CB 2.087 40.115 38.000 0.046 0.000 1.230 301 I HN -0.363 nan 8.210 nan 0.000 0.447 302 P HA 0.045 nan 4.420 nan 0.000 0.262 302 P C 0.420 177.726 177.300 0.010 0.000 1.182 302 P CA 0.229 63.340 63.100 0.019 0.000 0.761 302 P CB 1.019 32.737 31.700 0.031 0.000 0.795 303 A N 4.950 127.774 122.820 0.007 0.000 1.948 303 A HA -0.231 4.090 4.320 0.001 0.000 0.220 303 A C 1.796 179.415 177.584 0.058 0.000 1.177 303 A CA 1.715 53.762 52.037 0.016 0.000 0.636 303 A CB -0.919 18.087 19.000 0.010 0.000 0.815 303 A HN 0.672 nan 8.150 nan 0.000 0.449 304 E N 0.397 120.641 120.200 0.075 0.000 2.472 304 E HA -0.155 4.195 4.350 0.001 0.000 0.200 304 E C 1.142 177.857 176.600 0.192 0.000 1.046 304 E CA 1.246 57.732 56.400 0.144 0.000 0.871 304 E CB -0.256 29.514 29.700 0.117 0.000 0.806 304 E HN 0.687 nan 8.360 nan 0.000 0.533 305 K N 0.520 120.948 120.400 0.047 0.000 2.367 305 K HA 0.146 4.467 4.320 0.001 0.000 0.194 305 K C 1.928 178.409 176.600 -0.198 0.000 1.027 305 K CA 0.190 56.407 56.287 -0.117 0.000 1.075 305 K CB 0.610 33.054 32.500 -0.093 0.000 0.845 305 K HN -0.081 nan 8.250 nan 0.000 0.529 306 V N 1.992 121.876 119.914 -0.049 0.000 2.392 306 V HA -0.279 3.841 4.120 0.001 0.000 0.249 306 V C 2.069 178.116 176.094 -0.079 0.000 1.059 306 V CA 1.971 64.239 62.300 -0.053 0.000 1.051 306 V CB -0.680 31.147 31.823 0.007 0.000 0.658 306 V HN 0.366 nan 8.190 nan 0.000 0.455 307 F N 0.022 119.946 119.950 -0.043 0.000 2.216 307 F HA -0.117 4.410 4.527 0.001 0.000 0.300 307 F C 1.894 177.657 175.800 -0.061 0.000 1.085 307 F CA 1.449 59.420 58.000 -0.048 0.000 1.326 307 F CB -0.986 37.992 39.000 -0.037 0.000 1.027 307 F HN 0.087 nan 8.300 nan 0.000 0.497 308 L N 0.886 121.474 121.223 -1.059 0.000 2.027 308 L HA -0.064 4.276 4.340 0.001 0.000 0.206 308 L C 3.032 179.678 176.870 -0.374 0.000 1.074 308 L CA 1.147 55.546 54.840 -0.735 0.000 0.745 308 L CB -1.220 40.402 42.059 -0.729 0.000 0.898 308 L HN 0.318 nan 8.230 nan 0.000 0.433 309 A N -0.412 122.217 122.820 -0.320 0.000 1.902 309 A HA -0.287 4.033 4.320 0.001 0.000 0.217 309 A C 2.291 179.728 177.584 -0.244 0.000 1.181 309 A CA 1.941 53.824 52.037 -0.258 0.000 0.623 309 A CB -0.619 18.260 19.000 -0.201 0.000 0.818 309 A HN 0.511 nan 8.150 nan 0.000 0.443 310 Q N -0.241 119.454 119.800 -0.174 0.000 2.050 310 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 310 Q C 1.983 177.903 176.000 -0.132 0.000 0.980 310 Q CA 2.015 57.742 55.803 -0.127 0.000 0.840 310 Q CB -0.147 28.562 28.738 -0.049 0.000 0.898 310 Q HN 0.664 nan 8.270 nan 0.000 0.424 311 K N -0.066 120.268 120.400 -0.109 0.000 2.097 311 K HA -0.115 4.206 4.320 0.001 0.000 0.205 311 K C 2.194 178.710 176.600 -0.140 0.000 1.050 311 K CA 1.302 57.537 56.287 -0.086 0.000 0.938 311 K CB -0.189 32.294 32.500 -0.029 0.000 0.718 311 K HN 0.302 nan 8.250 nan 0.000 0.442 312 M N 0.765 120.244 119.600 -0.201 0.000 2.086 312 M HA -0.176 4.305 4.480 0.001 0.000 0.261 312 M C 1.916 178.013 176.300 -0.337 0.000 1.067 312 M CA 1.859 57.013 55.300 -0.244 0.000 1.116 312 M CB -0.261 32.172 32.600 -0.279 0.000 1.348 312 M HN 0.203 nan 8.290 nan 0.000 0.407 313 M N -0.394 118.926 119.600 -0.466 0.000 2.175 313 M HA -0.176 4.305 4.480 0.001 0.000 0.264 313 M C 2.137 178.298 176.300 -0.232 0.000 1.063 313 M CA 1.354 56.265 55.300 -0.648 0.000 1.119 313 M CB -0.447 31.734 32.600 -0.698 0.000 1.377 313 M HN 0.258 nan 8.290 nan 0.000 0.415 314 I N -0.068 120.410 120.570 -0.154 0.000 2.179 314 I HA -0.196 3.975 4.170 0.001 0.000 0.242 314 I C 2.626 178.712 176.117 -0.053 0.000 1.088 314 I CA 1.453 62.708 61.300 -0.075 0.000 1.357 314 I CB -0.975 36.987 38.000 -0.063 0.000 1.051 314 I HN 0.354 nan 8.210 nan 0.000 0.409 315 G N 0.750 109.508 108.800 -0.071 0.000 2.446 315 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 315 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 315 G C 1.808 176.695 174.900 -0.023 0.000 1.168 315 G CA 0.544 45.614 45.100 -0.050 0.000 0.771 315 G HN 0.293 nan 8.290 nan 0.000 0.551 316 R N -0.680 119.811 120.500 -0.014 0.000 2.115 316 R HA -0.035 4.306 4.340 0.001 0.000 0.230 316 R C 2.665 179.034 176.300 0.116 0.000 1.111 316 R CA 1.160 57.307 56.100 0.079 0.000 0.976 316 R CB -0.603 29.810 30.300 0.189 0.000 0.870 316 R HN 0.396 nan 8.270 nan 0.000 0.445 317 C N 0.505 119.876 119.300 0.118 0.000 2.446 317 C HA -0.027 4.433 4.460 0.001 0.000 0.277 317 C C 2.191 177.192 174.990 0.018 0.000 1.275 317 C CA 0.581 59.644 59.018 0.076 0.000 1.727 317 C CB -1.158 26.623 27.740 0.068 0.000 2.010 317 C HN 0.567 nan 8.230 nan 0.000 0.486 318 N N 0.169 118.871 118.700 0.005 0.000 2.120 318 N HA -0.180 4.560 4.740 0.001 0.000 0.188 318 N C 2.051 177.548 175.510 -0.022 0.000 1.024 318 N CA 0.875 53.919 53.050 -0.010 0.000 0.852 318 N CB -0.240 38.240 38.487 -0.011 0.000 1.003 318 N HN 0.517 nan 8.380 nan 0.000 0.424 319 R N 0.876 121.369 120.500 -0.011 0.000 2.115 319 R HA 0.013 4.354 4.340 0.001 0.000 0.230 319 R C 1.718 178.006 176.300 -0.019 0.000 1.111 319 R CA 1.052 57.141 56.100 -0.017 0.000 0.976 319 R CB 0.022 30.319 30.300 -0.004 0.000 0.870 319 R HN 0.135 nan 8.270 nan 0.000 0.445 320 A N -0.494 122.323 122.820 -0.004 0.000 2.238 320 A HA 0.220 4.540 4.320 0.001 0.000 0.210 320 A C 1.264 178.844 177.584 -0.007 0.000 1.179 320 A CA 0.645 52.678 52.037 -0.006 0.000 0.827 320 A CB 0.037 19.034 19.000 -0.004 0.000 0.856 320 A HN 0.493 nan 8.150 nan 0.000 0.488 321 G N -0.329 108.463 108.800 -0.013 0.000 2.179 321 G HA2 -0.265 3.696 3.960 0.001 0.000 0.257 321 G HA3 -0.265 3.696 3.960 0.001 0.000 0.257 321 G C 0.066 175.012 174.900 0.077 0.000 1.010 321 G CA 0.722 45.831 45.100 0.016 0.000 0.736 321 G HN 0.571 nan 8.290 nan 0.000 0.513 322 K N 0.534 120.945 120.400 0.018 0.000 2.164 322 K HA 0.494 4.814 4.320 0.001 0.000 0.258 322 K C -2.522 173.995 176.600 -0.137 0.000 0.951 322 K CA -2.173 54.094 56.287 -0.033 0.000 0.844 322 K CB 1.983 34.455 32.500 -0.046 0.000 1.099 322 K HN -0.048 nan 8.250 nan 0.000 0.435 323 P HA 0.016 nan 4.420 nan 0.000 0.268 323 P C -0.988 176.185 177.300 -0.212 0.000 1.205 323 P CA -0.311 62.551 63.100 -0.396 0.000 0.771 323 P CB 0.743 32.045 31.700 -0.664 0.000 0.858 324 V N 5.055 124.873 119.914 -0.159 0.000 2.638 324 V HA 0.500 4.621 4.120 0.001 0.000 0.306 324 V C -0.758 175.261 176.094 -0.126 0.000 1.052 324 V CA -0.920 61.313 62.300 -0.111 0.000 0.885 324 V CB 1.395 33.187 31.823 -0.053 0.000 0.999 324 V HN 0.300 nan 8.190 nan 0.000 0.424 325 I N 6.188 126.669 120.570 -0.148 0.000 2.404 325 I HA 0.427 4.597 4.170 0.001 0.000 0.293 325 I C -0.150 175.893 176.117 -0.123 0.000 0.992 325 I CA -0.372 60.832 61.300 -0.158 0.000 1.149 325 I CB 1.595 39.433 38.000 -0.271 0.000 1.315 325 I HN 0.612 nan 8.210 nan 0.000 0.446 326 C N 6.512 125.759 119.300 -0.088 0.000 2.347 326 C HA 0.848 5.309 4.460 0.001 0.000 0.353 326 C C 0.453 175.407 174.990 -0.060 0.000 1.273 326 C CA -0.116 58.863 59.018 -0.065 0.000 1.861 326 C CB -0.589 27.127 27.740 -0.041 0.000 2.420 326 C HN 0.867 nan 8.230 nan 0.000 0.542 327 A N 4.574 127.361 122.820 -0.054 0.000 2.454 327 A HA 0.930 5.251 4.320 0.001 0.000 0.302 327 A C -0.186 177.388 177.584 -0.017 0.000 1.079 327 A CA -0.170 51.844 52.037 -0.039 0.000 0.731 327 A CB 1.095 20.061 19.000 -0.056 0.000 1.299 327 A HN 1.363 nan 8.150 nan 0.000 0.413 328 T N 1.241 115.794 114.554 -0.001 0.000 0.580 328 T HA -0.077 4.274 4.350 0.001 0.000 0.770 328 T C 0.038 174.744 174.700 0.011 0.000 0.991 328 T CA 0.522 62.628 62.100 0.009 0.000 4.056 328 T CB -1.268 67.603 68.868 0.006 0.000 2.292 328 T HN 1.492 nan 8.240 nan 0.000 0.396 329 Q N 0.207 120.018 119.800 0.017 0.000 2.468 329 Q HA -0.277 4.064 4.340 0.001 0.000 0.256 329 Q C 1.568 177.577 176.000 0.015 0.000 0.984 329 Q CA 1.515 57.328 55.803 0.017 0.000 1.110 329 Q CB -1.122 27.623 28.738 0.013 0.000 1.527 329 Q HN 0.839 nan 8.270 nan 0.000 0.535 330 M N -0.536 119.072 119.600 0.015 0.000 2.159 330 M HA -0.122 4.358 4.480 0.001 0.000 0.263 330 M C 1.229 177.537 176.300 0.014 0.000 1.063 330 M CA 1.539 56.846 55.300 0.012 0.000 1.110 330 M CB 0.095 32.701 32.600 0.011 0.000 1.374 330 M HN 0.257 nan 8.290 nan 0.000 0.411 331 L N -0.703 120.532 121.223 0.020 0.000 3.291 331 L HA 0.168 4.509 4.340 0.001 0.000 0.307 331 L C 1.170 178.055 176.870 0.026 0.000 1.303 331 L CA -0.365 54.487 54.840 0.020 0.000 0.949 331 L CB 0.266 42.340 42.059 0.025 0.000 1.375 331 L HN 0.055 nan 8.230 nan 0.000 0.596 332 E N 1.404 121.618 120.200 0.023 0.000 2.097 332 E HA -0.253 4.098 4.350 0.001 0.000 0.196 332 E C 2.164 178.783 176.600 0.033 0.000 1.000 332 E CA 2.149 58.566 56.400 0.029 0.000 0.804 332 E CB 0.178 29.891 29.700 0.023 0.000 0.740 332 E HN 0.501 nan 8.360 nan 0.000 0.454 333 S N -0.606 115.108 115.700 0.024 0.000 2.474 333 S HA -0.130 4.340 4.470 0.001 0.000 0.235 333 S C 1.832 176.453 174.600 0.034 0.000 0.997 333 S CA 1.061 59.275 58.200 0.023 0.000 0.949 333 S CB -0.327 62.878 63.200 0.008 0.000 0.766 333 S HN 0.306 nan 8.310 nan 0.000 0.517 334 M N 0.579 120.202 119.600 0.039 0.000 2.659 334 M HA 0.201 4.682 4.480 0.001 0.000 0.243 334 M C 1.489 177.877 176.300 0.147 0.000 1.111 334 M CA 0.505 55.841 55.300 0.060 0.000 1.070 334 M CB -0.566 32.060 32.600 0.044 0.000 1.525 334 M HN 0.351 nan 8.290 nan 0.000 0.517 335 I N -0.019 120.618 120.570 0.113 0.000 2.264 335 I HA -0.310 3.861 4.170 0.001 0.000 0.248 335 I C 2.178 178.391 176.117 0.160 0.000 1.111 335 I CA 1.407 62.777 61.300 0.116 0.000 1.382 335 I CB -0.194 37.848 38.000 0.071 0.000 1.060 335 I HN 0.153 nan 8.210 nan 0.000 0.418 336 K N -0.592 119.905 120.400 0.162 0.000 2.399 336 K HA 0.269 4.590 4.320 0.001 0.000 0.196 336 K C 0.422 177.177 176.600 0.258 0.000 1.103 336 K CA 0.121 56.519 56.287 0.185 0.000 0.986 336 K CB 0.399 32.959 32.500 0.100 0.000 0.952 336 K HN 0.290 nan 8.250 nan 0.000 0.541 337 K N 0.756 121.231 120.400 0.124 0.000 2.318 337 K HA 0.326 4.647 4.320 0.001 0.000 0.249 337 K C -2.465 173.836 176.600 -0.499 0.000 0.942 337 K CA -2.314 53.909 56.287 -0.107 0.000 0.808 337 K CB 2.040 34.500 32.500 -0.067 0.000 1.189 337 K HN -0.191 nan 8.250 nan 0.000 0.428 338 P HA -0.013 nan 4.420 nan 0.000 0.241 338 P C -0.356 176.716 177.300 -0.379 0.000 1.191 338 P CA 0.595 63.114 63.100 -0.969 0.000 0.771 338 P CB 0.551 31.776 31.700 -0.793 0.000 0.929 339 R N 0.224 120.579 120.500 -0.242 0.000 2.744 339 R HA 0.510 4.851 4.340 0.001 0.000 0.279 339 R C -2.681 173.568 176.300 -0.085 0.000 0.977 339 R CA -2.288 53.738 56.100 -0.124 0.000 0.906 339 R CB 1.185 31.428 30.300 -0.094 0.000 1.197 339 R HN -0.000 nan 8.270 nan 0.000 0.463 340 P HA 0.187 nan 4.420 nan 0.000 0.281 340 P C -0.187 177.098 177.300 -0.025 0.000 1.281 340 P CA -0.321 62.761 63.100 -0.029 0.000 0.811 340 P CB 0.507 32.198 31.700 -0.015 0.000 1.154 341 T N -1.400 113.144 114.554 -0.016 0.000 2.788 341 T HA 0.194 4.544 4.350 0.001 0.000 0.287 341 T C 1.440 176.131 174.700 -0.014 0.000 1.007 341 T CA -0.550 61.541 62.100 -0.015 0.000 1.005 341 T CB 0.366 69.227 68.868 -0.011 0.000 1.012 341 T HN 0.174 nan 8.240 nan 0.000 0.530 342 R N 0.740 121.231 120.500 -0.015 0.000 2.115 342 R HA 0.070 4.411 4.340 0.001 0.000 0.230 342 R C 2.626 178.917 176.300 -0.014 0.000 1.111 342 R CA 1.358 57.449 56.100 -0.015 0.000 0.976 342 R CB -1.767 28.524 30.300 -0.016 0.000 0.870 342 R HN 0.845 nan 8.270 nan 0.000 0.445 343 A N 1.317 124.128 122.820 -0.014 0.000 1.930 343 A HA -0.153 4.168 4.320 0.001 0.000 0.217 343 A C 2.035 179.613 177.584 -0.011 0.000 1.175 343 A CA 1.275 53.303 52.037 -0.015 0.000 0.627 343 A CB -0.273 18.719 19.000 -0.014 0.000 0.815 343 A HN 0.336 nan 8.150 nan 0.000 0.443 344 E N -0.574 119.622 120.200 -0.007 0.000 2.051 344 E HA -0.106 4.245 4.350 0.001 0.000 0.192 344 E C 2.157 178.756 176.600 -0.003 0.000 0.991 344 E CA 0.847 57.245 56.400 -0.003 0.000 0.799 344 E CB -0.399 29.301 29.700 -0.001 0.000 0.748 344 E HN 0.595 nan 8.360 nan 0.000 0.449 345 G N 0.608 109.405 108.800 -0.006 0.000 2.440 345 G HA2 -0.340 3.621 3.960 0.001 0.000 0.218 345 G HA3 -0.340 3.621 3.960 0.001 0.000 0.218 345 G C 1.641 176.538 174.900 -0.005 0.000 1.154 345 G CA 1.078 46.175 45.100 -0.005 0.000 0.767 345 G HN 0.313 nan 8.290 nan 0.000 0.552 346 S N 0.399 116.094 115.700 -0.008 0.000 2.368 346 S HA -0.169 4.302 4.470 0.001 0.000 0.225 346 S C 2.074 176.671 174.600 -0.005 0.000 1.030 346 S CA 1.986 60.181 58.200 -0.008 0.000 0.999 346 S CB -0.469 62.722 63.200 -0.015 0.000 0.844 346 S HN 0.402 nan 8.310 nan 0.000 0.459 347 D N 0.328 120.725 120.400 -0.005 0.000 2.104 347 D HA -0.099 4.542 4.640 0.001 0.000 0.194 347 D C 1.907 178.209 176.300 0.003 0.000 0.994 347 D CA 1.596 55.595 54.000 -0.001 0.000 0.830 347 D CB -0.362 40.438 40.800 -0.000 0.000 0.959 347 D HN 0.306 nan 8.370 nan 0.000 0.452 348 V N 0.717 120.633 119.914 0.003 0.000 2.295 348 V HA -0.229 3.892 4.120 0.001 0.000 0.246 348 V C 2.586 178.683 176.094 0.006 0.000 1.049 348 V CA 1.894 64.197 62.300 0.005 0.000 1.024 348 V CB -1.025 30.802 31.823 0.006 0.000 0.648 348 V HN 0.359 nan 8.190 nan 0.000 0.447 349 A N 0.246 123.070 122.820 0.007 0.000 1.902 349 A HA -0.234 4.086 4.320 0.001 0.000 0.217 349 A C 2.079 179.674 177.584 0.019 0.000 1.181 349 A CA 2.026 54.070 52.037 0.012 0.000 0.623 349 A CB -0.679 18.327 19.000 0.010 0.000 0.818 349 A HN 0.598 nan 8.150 nan 0.000 0.443 350 N N 0.230 118.940 118.700 0.016 0.000 2.309 350 N HA -0.077 4.664 4.740 0.001 0.000 0.182 350 N C 1.870 177.390 175.510 0.017 0.000 1.018 350 N CA 1.266 54.328 53.050 0.020 0.000 0.876 350 N CB -0.386 38.108 38.487 0.013 0.000 0.972 350 N HN 0.490 nan 8.380 nan 0.000 0.434 351 A N 0.778 123.604 122.820 0.010 0.000 1.902 351 A HA -0.067 4.254 4.320 0.001 0.000 0.217 351 A C 2.506 180.092 177.584 0.004 0.000 1.181 351 A CA 1.121 53.160 52.037 0.003 0.000 0.623 351 A CB -0.630 18.368 19.000 -0.004 0.000 0.818 351 A HN 0.091 nan 8.150 nan 0.000 0.443 352 V N 0.085 120.005 119.914 0.010 0.000 2.307 352 V HA -0.232 3.889 4.120 0.001 0.000 0.245 352 V C 2.538 178.646 176.094 0.024 0.000 1.045 352 V CA 1.885 64.194 62.300 0.016 0.000 1.024 352 V CB -0.770 31.066 31.823 0.021 0.000 0.651 352 V HN 0.563 nan 8.190 nan 0.000 0.449 353 L N -0.237 121.006 121.223 0.033 0.000 2.131 353 L HA -0.169 4.172 4.340 0.001 0.000 0.210 353 L C 2.325 179.211 176.870 0.027 0.000 1.092 353 L CA 1.332 56.200 54.840 0.046 0.000 0.759 353 L CB -0.736 41.369 42.059 0.075 0.000 0.903 353 L HN 0.326 nan 8.230 nan 0.000 0.435 354 D N 0.178 120.586 120.400 0.014 0.000 2.144 354 D HA -0.107 4.533 4.640 0.001 0.000 0.199 354 D C 1.673 177.968 176.300 -0.008 0.000 0.984 354 D CA 1.660 55.659 54.000 -0.002 0.000 0.834 354 D CB 0.018 40.815 40.800 -0.005 0.000 0.955 354 D HN 0.440 nan 8.370 nan 0.000 0.465 355 G N -0.832 107.966 108.800 -0.002 0.000 2.173 355 G HA2 -0.029 3.931 3.960 0.001 0.000 0.142 355 G HA3 -0.029 3.931 3.960 0.001 0.000 0.142 355 G C 0.296 175.191 174.900 -0.009 0.000 1.019 355 G CA 0.090 45.190 45.100 -0.001 0.000 0.699 355 G HN 0.532 nan 8.290 nan 0.000 0.495 356 A N 0.456 123.267 122.820 -0.016 0.000 2.520 356 A HA 0.482 4.802 4.320 0.001 0.000 0.245 356 A C 1.235 178.802 177.584 -0.029 0.000 1.072 356 A CA 0.946 52.964 52.037 -0.031 0.000 0.761 356 A CB 0.236 19.216 19.000 -0.032 0.000 1.004 356 A HN 0.278 nan 8.150 nan 0.000 0.499 357 D N 0.819 121.187 120.400 -0.053 0.000 2.149 357 D HA -0.024 4.616 4.640 0.001 0.000 0.201 357 D C 0.160 176.429 176.300 -0.052 0.000 0.972 357 D CA 1.297 55.263 54.000 -0.056 0.000 0.835 357 D CB 0.151 40.879 40.800 -0.120 0.000 0.966 357 D HN 0.561 nan 8.370 nan 0.000 0.476 358 C N 0.568 119.829 119.300 -0.065 0.000 2.802 358 C HA 0.626 5.087 4.460 0.001 0.000 0.307 358 C C -0.067 174.895 174.990 -0.047 0.000 1.222 358 C CA -1.031 57.957 59.018 -0.051 0.000 1.580 358 C CB 1.991 29.696 27.740 -0.059 0.000 2.119 358 C HN 0.171 nan 8.230 nan 0.000 0.479 359 I N 0.108 120.662 120.570 -0.028 0.000 2.846 359 I HA 0.819 4.990 4.170 0.001 0.000 0.307 359 I C -0.905 175.206 176.117 -0.009 0.000 1.053 359 I CA -0.853 60.435 61.300 -0.020 0.000 1.050 359 I CB 1.852 39.848 38.000 -0.006 0.000 1.239 359 I HN 0.703 nan 8.210 nan 0.000 0.439 360 M N 4.352 123.949 119.600 -0.005 0.000 2.572 360 M HA 0.632 5.113 4.480 0.001 0.000 0.299 360 M C -2.131 174.185 176.300 0.026 0.000 1.205 360 M CA -0.663 54.645 55.300 0.014 0.000 0.876 360 M CB 2.806 35.406 32.600 -0.000 0.000 1.728 360 M HN 0.641 nan 8.290 nan 0.000 0.458 361 L N 1.895 123.144 121.223 0.044 0.000 2.386 361 L HA 0.559 4.900 4.340 0.001 0.000 0.271 361 L C -0.322 176.585 176.870 0.062 0.000 0.993 361 L CA -0.259 54.610 54.840 0.049 0.000 0.819 361 L CB 2.279 44.367 42.059 0.049 0.000 1.294 361 L HN 0.794 nan 8.230 nan 0.000 0.414 362 S N 0.891 116.627 115.700 0.060 0.000 3.200 362 S HA 0.193 4.664 4.470 0.001 0.000 0.173 362 S C 1.561 176.202 174.600 0.069 0.000 0.768 362 S CA 0.376 58.619 58.200 0.071 0.000 1.018 362 S CB -0.150 63.089 63.200 0.066 0.000 0.769 362 S HN 0.873 nan 8.310 nan 0.000 0.736 363 G N 1.307 110.144 108.800 0.063 0.000 2.475 363 G HA2 -0.239 3.721 3.960 0.001 0.000 0.220 363 G HA3 -0.239 3.721 3.960 0.001 0.000 0.220 363 G C 0.993 175.928 174.900 0.059 0.000 1.125 363 G CA 1.413 46.548 45.100 0.059 0.000 0.755 363 G HN 0.571 nan 8.290 nan 0.000 0.565 364 E N 0.019 120.255 120.200 0.060 0.000 2.171 364 E HA -0.119 4.232 4.350 0.001 0.000 0.197 364 E C 2.716 179.357 176.600 0.068 0.000 0.997 364 E CA 1.856 58.297 56.400 0.068 0.000 0.810 364 E CB -0.273 29.465 29.700 0.064 0.000 0.738 364 E HN 0.640 nan 8.360 nan 0.000 0.467 365 T N -3.113 111.478 114.554 0.063 0.000 3.000 365 T HA 0.390 4.741 4.350 0.001 0.000 0.248 365 T C 1.936 176.670 174.700 0.058 0.000 1.034 365 T CA 0.217 62.352 62.100 0.058 0.000 1.060 365 T CB 0.176 69.077 68.868 0.056 0.000 0.983 365 T HN 0.142 nan 8.240 nan 0.000 0.482 366 A N 3.056 125.915 122.820 0.065 0.000 1.897 366 A HA 0.123 4.444 4.320 0.001 0.000 0.215 366 A C 2.196 179.815 177.584 0.058 0.000 1.181 366 A CA 1.560 53.641 52.037 0.072 0.000 0.620 366 A CB -0.295 18.756 19.000 0.087 0.000 0.821 366 A HN 0.703 nan 8.150 nan 0.000 0.443 367 K N -2.129 118.298 120.400 0.046 0.000 2.588 367 K HA 0.252 4.573 4.320 0.001 0.000 0.216 367 K C 0.805 177.415 176.600 0.016 0.000 1.382 367 K CA 0.390 56.695 56.287 0.030 0.000 1.008 367 K CB -0.106 32.410 32.500 0.028 0.000 1.138 367 K HN 0.251 nan 8.250 nan 0.000 0.619 368 G N 1.025 109.841 108.800 0.026 0.000 2.651 368 G HA2 0.067 4.027 3.960 0.001 0.000 0.260 368 G HA3 0.067 4.027 3.960 0.001 0.000 0.260 368 G C -0.212 174.668 174.900 -0.033 0.000 1.216 368 G CA -0.270 44.844 45.100 0.024 0.000 0.913 368 G HN 0.129 nan 8.290 nan 0.000 0.535 369 D N -1.161 119.189 120.400 -0.084 0.000 2.355 369 D HA 0.024 4.665 4.640 0.001 0.000 0.218 369 D C -0.129 175.807 176.300 -0.608 0.000 1.004 369 D CA 1.008 54.797 54.000 -0.353 0.000 0.880 369 D CB 0.214 40.718 40.800 -0.494 0.000 0.911 369 D HN 0.371 nan 8.370 nan 0.000 0.528 370 Y N -0.522 119.789 120.300 0.019 0.000 2.555 370 Y HA 0.208 4.759 4.550 0.001 0.000 0.317 370 Y C -1.688 174.225 175.900 0.021 0.000 0.928 370 Y CA -1.662 56.449 58.100 0.019 0.000 1.116 370 Y CB 1.214 39.685 38.460 0.018 0.000 1.169 370 Y HN -0.093 nan 8.280 nan 0.000 0.627 371 P HA -0.156 nan 4.420 nan 0.000 0.216 371 P C 1.458 178.805 177.300 0.078 0.000 1.153 371 P CA 1.441 64.587 63.100 0.077 0.000 0.848 371 P CB 0.632 32.359 31.700 0.044 0.000 0.787 372 L N -0.581 120.687 121.223 0.076 0.000 2.056 372 L HA -0.146 4.194 4.340 0.001 0.000 0.207 372 L C 2.579 179.494 176.870 0.076 0.000 1.078 372 L CA 1.566 56.445 54.840 0.064 0.000 0.749 372 L CB -1.117 40.976 42.059 0.057 0.000 0.901 372 L HN -0.079 nan 8.230 nan 0.000 0.433 373 E N 0.447 120.713 120.200 0.110 0.000 2.110 373 E HA -0.188 4.163 4.350 0.001 0.000 0.193 373 E C 2.256 178.898 176.600 0.071 0.000 0.988 373 E CA 1.369 57.824 56.400 0.091 0.000 0.804 373 E CB -0.294 29.468 29.700 0.102 0.000 0.745 373 E HN 0.456 nan 8.360 nan 0.000 0.458 374 A N 0.329 123.200 122.820 0.084 0.000 1.873 374 A HA -0.134 4.187 4.320 0.001 0.000 0.215 374 A C 2.459 180.079 177.584 0.059 0.000 1.186 374 A CA 1.351 53.428 52.037 0.067 0.000 0.616 374 A CB -0.718 18.328 19.000 0.076 0.000 0.823 374 A HN 0.142 nan 8.150 nan 0.000 0.442 375 V N 0.175 120.124 119.914 0.058 0.000 2.287 375 V HA -0.313 3.808 4.120 0.001 0.000 0.248 375 V C 2.629 178.765 176.094 0.070 0.000 1.053 375 V CA 2.394 64.725 62.300 0.051 0.000 1.027 375 V CB -0.923 30.918 31.823 0.030 0.000 0.646 375 V HN 0.528 nan 8.190 nan 0.000 0.447 376 R N -0.889 119.651 120.500 0.066 0.000 2.096 376 R HA -0.186 4.155 4.340 0.001 0.000 0.235 376 R C 2.249 178.620 176.300 0.120 0.000 1.127 376 R CA 1.860 58.015 56.100 0.091 0.000 0.968 376 R CB -0.445 29.895 30.300 0.066 0.000 0.861 376 R HN 0.390 nan 8.270 nan 0.000 0.440 377 M N 0.959 120.605 119.600 0.077 0.000 2.132 377 M HA -0.138 4.342 4.480 0.001 0.000 0.263 377 M C 1.888 178.222 176.300 0.056 0.000 1.065 377 M CA 1.726 57.059 55.300 0.056 0.000 1.122 377 M CB -0.142 32.477 32.600 0.032 0.000 1.365 377 M HN 0.044 nan 8.290 nan 0.000 0.411 378 Q N -1.444 118.394 119.800 0.064 0.000 2.084 378 Q HA -0.257 4.083 4.340 0.001 0.000 0.202 378 Q C 2.126 178.169 176.000 0.071 0.000 0.978 378 Q CA 2.018 57.854 55.803 0.055 0.000 0.844 378 Q CB -0.501 28.267 28.738 0.050 0.000 0.898 378 Q HN 0.727 nan 8.270 nan 0.000 0.426 379 H N 0.681 119.761 119.070 0.017 0.000 2.290 379 H HA -0.125 4.432 4.556 0.001 0.000 0.298 379 H C 1.875 177.222 175.328 0.031 0.000 1.087 379 H CA 1.805 57.867 56.048 0.024 0.000 1.291 379 H CB -0.260 29.517 29.762 0.025 0.000 1.369 379 H HN 0.113 nan 8.280 nan 0.000 0.492 380 L N -0.395 120.791 121.223 -0.061 0.000 2.017 380 L HA -0.140 4.201 4.340 0.001 0.000 0.208 380 L C 2.627 179.441 176.870 -0.093 0.000 1.073 380 L CA 1.415 56.190 54.840 -0.108 0.000 0.745 380 L CB -0.370 41.696 42.059 0.011 0.000 0.894 380 L HN 0.346 nan 8.230 nan 0.000 0.432 381 I N -0.175 120.370 120.570 -0.041 0.000 2.179 381 I HA -0.269 3.901 4.170 0.001 0.000 0.242 381 I C 2.824 178.921 176.117 -0.033 0.000 1.088 381 I CA 1.157 62.441 61.300 -0.026 0.000 1.357 381 I CB -0.514 37.482 38.000 -0.007 0.000 1.051 381 I HN 0.187 nan 8.210 nan 0.000 0.409 382 A N 0.751 123.546 122.820 -0.041 0.000 1.908 382 A HA -0.266 4.055 4.320 0.001 0.000 0.218 382 A C 2.435 179.995 177.584 -0.039 0.000 1.181 382 A CA 1.966 53.986 52.037 -0.028 0.000 0.627 382 A CB -0.678 18.312 19.000 -0.016 0.000 0.818 382 A HN 0.355 nan 8.150 nan 0.000 0.445 383 R N -0.534 119.901 120.500 -0.108 0.000 2.092 383 R HA -0.114 4.226 4.340 0.001 0.000 0.231 383 R C 1.982 178.264 176.300 -0.030 0.000 1.119 383 R CA 1.439 57.486 56.100 -0.088 0.000 0.970 383 R CB -0.150 30.031 30.300 -0.198 0.000 0.864 383 R HN 0.521 nan 8.270 nan 0.000 0.440 384 E N 0.124 120.303 120.200 -0.035 0.000 2.072 384 E HA -0.160 4.191 4.350 0.001 0.000 0.191 384 E C 1.844 178.456 176.600 0.021 0.000 0.985 384 E CA 1.323 57.721 56.400 -0.004 0.000 0.801 384 E CB -0.151 29.542 29.700 -0.011 0.000 0.750 384 E HN 0.455 nan 8.360 nan 0.000 0.452 385 A N 1.236 124.068 122.820 0.020 0.000 1.968 385 A HA -0.157 4.164 4.320 0.001 0.000 0.217 385 A C 1.984 179.608 177.584 0.067 0.000 1.169 385 A CA 1.144 53.205 52.037 0.040 0.000 0.638 385 A CB -0.322 18.695 19.000 0.030 0.000 0.812 385 A HN 0.164 nan 8.150 nan 0.000 0.446 386 E N -0.060 120.181 120.200 0.068 0.000 2.110 386 E HA -0.110 4.241 4.350 0.001 0.000 0.193 386 E C 2.219 178.923 176.600 0.173 0.000 0.988 386 E CA 1.036 57.502 56.400 0.109 0.000 0.804 386 E CB -0.260 29.502 29.700 0.104 0.000 0.745 386 E HN 0.621 nan 8.360 nan 0.000 0.458 387 A N 1.070 123.976 122.820 0.144 0.000 1.969 387 A HA -0.010 4.311 4.320 0.001 0.000 0.218 387 A C 2.248 179.958 177.584 0.211 0.000 1.169 387 A CA 1.383 53.526 52.037 0.177 0.000 0.635 387 A CB -0.341 18.723 19.000 0.106 0.000 0.810 387 A HN 0.269 nan 8.150 nan 0.000 0.445 388 A N -0.665 122.250 122.820 0.159 0.000 2.238 388 A HA 0.339 4.660 4.320 0.001 0.000 0.208 388 A C 0.841 178.605 177.584 0.299 0.000 1.177 388 A CA -0.219 51.922 52.037 0.173 0.000 0.804 388 A CB -0.489 18.559 19.000 0.081 0.000 0.823 388 A HN 0.464 nan 8.150 nan 0.000 0.482 389 I N -0.235 120.441 120.570 0.177 0.000 2.752 389 I HA -0.106 4.065 4.170 0.001 0.000 0.287 389 I C 0.352 176.472 176.117 0.006 0.000 1.188 389 I CA 0.039 61.342 61.300 0.006 0.000 1.427 389 I CB 0.367 38.177 38.000 -0.316 0.000 1.365 389 I HN 0.330 nan 8.210 nan 0.000 0.585 390 Y N 6.608 126.752 120.300 -0.261 0.000 2.636 390 Y HA 0.143 4.693 4.550 0.000 0.000 0.334 390 Y C 1.061 176.843 175.900 -0.196 0.000 1.286 390 Y CA -0.642 57.194 58.100 -0.441 0.000 1.688 390 Y CB -0.658 37.529 38.460 -0.454 0.000 1.662 390 Y HN 0.504 nan 8.280 nan 0.000 0.465 391 H N 1.531 120.564 119.070 -0.063 0.000 2.456 391 H HA -0.154 4.402 4.556 0.001 0.000 0.296 391 H C 1.952 177.062 175.328 -0.362 0.000 1.079 391 H CA 1.640 57.617 56.048 -0.119 0.000 1.322 391 H CB 0.112 29.861 29.762 -0.022 0.000 1.388 391 H HN 0.568 nan 8.280 nan 0.000 0.538 392 L N 0.757 121.728 121.223 -0.419 0.000 1.990 392 L HA -0.272 4.069 4.340 0.001 0.000 0.213 392 L C 2.411 178.991 176.870 -0.483 0.000 1.072 392 L CA 1.956 56.495 54.840 -0.502 0.000 0.755 392 L CB -0.594 41.143 42.059 -0.537 0.000 0.889 392 L HN 0.312 nan 8.230 nan 0.000 0.432 393 Q N -1.468 117.875 119.800 -0.762 0.000 2.083 393 Q HA -0.202 4.139 4.340 0.001 0.000 0.198 393 Q C 2.234 178.121 176.000 -0.188 0.000 0.969 393 Q CA 1.593 57.160 55.803 -0.394 0.000 0.838 393 Q CB -0.210 28.360 28.738 -0.280 0.000 0.900 393 Q HN 0.493 nan 8.270 nan 0.000 0.436 394 L N 0.219 121.352 121.223 -0.150 0.000 1.989 394 L HA -0.157 4.183 4.340 0.001 0.000 0.211 394 L C 2.029 178.940 176.870 0.068 0.000 1.071 394 L CA 1.921 56.747 54.840 -0.023 0.000 0.749 394 L CB -0.892 41.166 42.059 -0.001 0.000 0.890 394 L HN 0.387 nan 8.230 nan 0.000 0.431 395 F N 0.194 120.110 119.950 -0.055 0.000 2.134 395 F HA -0.193 4.334 4.527 0.001 0.000 0.299 395 F C 2.362 178.159 175.800 -0.006 0.000 1.097 395 F CA 1.726 59.739 58.000 0.022 0.000 1.264 395 F CB -0.091 38.873 39.000 -0.059 0.000 1.001 395 F HN 0.215 nan 8.300 nan 0.000 0.479 396 E N 0.185 120.277 120.200 -0.181 0.000 2.070 396 E HA -0.270 4.081 4.350 0.001 0.000 0.197 396 E C 2.080 178.559 176.600 -0.201 0.000 1.004 396 E CA 1.936 58.193 56.400 -0.239 0.000 0.805 396 E CB -0.199 29.413 29.700 -0.148 0.000 0.744 396 E HN 0.620 nan 8.360 nan 0.000 0.451 397 E N 0.360 120.485 120.200 -0.126 0.000 2.072 397 E HA -0.136 4.215 4.350 0.001 0.000 0.190 397 E C 2.326 178.885 176.600 -0.068 0.000 0.982 397 E CA 0.503 56.852 56.400 -0.084 0.000 0.803 397 E CB -0.057 29.608 29.700 -0.058 0.000 0.755 397 E HN 0.229 nan 8.360 nan 0.000 0.453 398 L N 0.811 122.008 121.223 -0.044 0.000 2.042 398 L HA -0.240 4.101 4.340 0.001 0.000 0.210 398 L C 2.614 179.510 176.870 0.043 0.000 1.076 398 L CA 1.411 56.262 54.840 0.018 0.000 0.749 398 L CB -0.359 41.774 42.059 0.122 0.000 0.893 398 L HN 0.072 nan 8.230 nan 0.000 0.432 399 R N -0.468 119.977 120.500 -0.092 0.000 2.070 399 R HA -0.149 4.191 4.340 0.001 0.000 0.233 399 R C 2.427 178.688 176.300 -0.065 0.000 1.137 399 R CA 1.367 57.394 56.100 -0.121 0.000 0.945 399 R CB -0.374 29.692 30.300 -0.389 0.000 0.845 399 R HN 0.267 nan 8.270 nan 0.000 0.430 400 R N 0.550 120.996 120.500 -0.090 0.000 2.105 400 R HA -0.110 4.231 4.340 0.001 0.000 0.239 400 R C 2.059 178.343 176.300 -0.027 0.000 1.135 400 R CA 1.293 57.358 56.100 -0.057 0.000 0.967 400 R CB -0.263 30.001 30.300 -0.060 0.000 0.861 400 R HN 0.233 nan 8.270 nan 0.000 0.442 401 L N -0.062 121.150 121.223 -0.018 0.000 2.558 401 L HA 0.161 4.502 4.340 0.001 0.000 0.225 401 L C 0.683 177.561 176.870 0.014 0.000 1.128 401 L CA -0.400 54.436 54.840 -0.006 0.000 0.868 401 L CB 0.136 42.187 42.059 -0.013 0.000 1.006 401 L HN 0.027 nan 8.230 nan 0.000 0.454 402 A N 1.179 124.025 122.820 0.044 0.000 2.350 402 A HA 0.468 4.788 4.320 0.001 0.000 0.293 402 A C -2.064 175.560 177.584 0.067 0.000 1.231 402 A CA -1.214 50.878 52.037 0.092 0.000 0.883 402 A CB -0.551 18.595 19.000 0.245 0.000 1.133 402 A HN -0.035 nan 8.150 nan 0.000 0.533 403 P HA 0.192 nan 4.420 nan 0.000 0.265 403 P C 0.271 177.598 177.300 0.044 0.000 1.187 403 P CA 0.320 63.443 63.100 0.038 0.000 0.766 403 P CB 0.208 31.928 31.700 0.034 0.000 0.820 404 I N 1.823 122.409 120.570 0.028 0.000 2.517 404 I HA 0.421 4.592 4.170 0.001 0.000 0.285 404 I C 1.003 177.137 176.117 0.028 0.000 1.106 404 I CA 0.144 61.459 61.300 0.025 0.000 1.402 404 I CB -0.625 37.383 38.000 0.014 0.000 1.399 404 I HN 0.539 nan 8.210 nan 0.000 0.535 405 T N 1.275 115.850 114.554 0.034 0.000 2.887 405 T HA 0.719 5.070 4.350 0.001 0.000 0.292 405 T C 0.879 175.598 174.700 0.031 0.000 1.087 405 T CA 0.196 62.315 62.100 0.032 0.000 1.009 405 T CB 1.121 70.013 68.868 0.039 0.000 1.203 405 T HN 1.647 nan 8.240 nan 0.000 0.518 406 S N -0.555 115.162 115.700 0.028 0.000 2.593 406 S HA 0.266 4.737 4.470 0.001 0.000 0.217 406 S C 0.512 175.135 174.600 0.037 0.000 0.966 406 S CA -0.174 58.044 58.200 0.029 0.000 0.914 406 S CB -0.673 62.542 63.200 0.025 0.000 0.776 406 S HN 0.855 nan 8.310 nan 0.000 0.523 407 D N 1.717 122.141 120.400 0.041 0.000 2.382 407 D HA 0.260 4.901 4.640 0.001 0.000 0.259 407 D C -1.565 174.769 176.300 0.056 0.000 1.224 407 D CA -1.651 52.377 54.000 0.045 0.000 0.894 407 D CB 1.314 42.140 40.800 0.043 0.000 1.127 407 D HN 0.011 nan 8.370 nan 0.000 0.487 408 P HA -0.091 nan 4.420 nan 0.000 0.217 408 P C 1.128 178.478 177.300 0.083 0.000 1.151 408 P CA 0.908 64.058 63.100 0.082 0.000 0.828 408 P CB 0.225 31.999 31.700 0.123 0.000 0.788 409 T N -0.702 113.897 114.554 0.075 0.000 2.777 409 T HA -0.127 4.224 4.350 0.001 0.000 0.266 409 T C 1.802 176.548 174.700 0.076 0.000 1.040 409 T CA 1.348 63.489 62.100 0.068 0.000 1.141 409 T CB -0.682 68.209 68.868 0.037 0.000 0.868 409 T HN 0.139 nan 8.240 nan 0.000 0.444 410 E N 1.096 121.346 120.200 0.083 0.000 2.051 410 E HA -0.009 4.341 4.350 0.001 0.000 0.192 410 E C 2.664 179.318 176.600 0.090 0.000 0.991 410 E CA 0.857 57.329 56.400 0.120 0.000 0.799 410 E CB -0.852 28.922 29.700 0.123 0.000 0.748 410 E HN 0.679 nan 8.360 nan 0.000 0.449 411 A N 0.651 123.506 122.820 0.059 0.000 1.930 411 A HA -0.160 4.161 4.320 0.001 0.000 0.217 411 A C 2.481 180.079 177.584 0.023 0.000 1.175 411 A CA 1.980 54.034 52.037 0.028 0.000 0.627 411 A CB -0.958 18.059 19.000 0.029 0.000 0.815 411 A HN 0.444 nan 8.150 nan 0.000 0.443 412 T N 0.407 114.987 114.554 0.044 0.000 2.746 412 T HA -0.010 4.341 4.350 0.001 0.000 0.267 412 T C 2.213 176.933 174.700 0.034 0.000 1.039 412 T CA 1.492 63.618 62.100 0.043 0.000 1.142 412 T CB -0.420 68.487 68.868 0.065 0.000 0.866 412 T HN 0.582 nan 8.240 nan 0.000 0.444 413 A N 0.853 123.705 122.820 0.053 0.000 1.877 413 A HA -0.028 4.292 4.320 0.001 0.000 0.216 413 A C 2.578 180.170 177.584 0.014 0.000 1.186 413 A CA 1.439 53.520 52.037 0.074 0.000 0.620 413 A CB -1.172 17.925 19.000 0.162 0.000 0.822 413 A HN 0.331 nan 8.150 nan 0.000 0.443 414 V N 0.136 119.986 119.914 -0.107 0.000 2.427 414 V HA -0.108 4.013 4.120 0.001 0.000 0.248 414 V C 2.468 178.523 176.094 -0.065 0.000 1.051 414 V CA 2.385 64.508 62.300 -0.296 0.000 1.048 414 V CB -0.951 30.537 31.823 -0.559 0.000 0.666 414 V HN 0.570 nan 8.190 nan 0.000 0.456 415 G N -0.662 108.120 108.800 -0.030 0.000 2.440 415 G HA2 -0.265 3.696 3.960 0.001 0.000 0.218 415 G HA3 -0.265 3.696 3.960 0.001 0.000 0.218 415 G C 1.775 176.667 174.900 -0.013 0.000 1.154 415 G CA 1.090 46.190 45.100 -0.001 0.000 0.767 415 G HN 0.731 nan 8.290 nan 0.000 0.552 416 A N -0.011 122.796 122.820 -0.023 0.000 1.902 416 A HA 0.078 4.399 4.320 0.001 0.000 0.217 416 A C 2.617 180.139 177.584 -0.104 0.000 1.181 416 A CA 1.920 53.929 52.037 -0.046 0.000 0.623 416 A CB -0.588 18.398 19.000 -0.024 0.000 0.818 416 A HN 0.276 nan 8.150 nan 0.000 0.443 417 V N 0.031 119.881 119.914 -0.107 0.000 2.358 417 V HA -0.214 3.907 4.120 0.001 0.000 0.246 417 V C 2.588 178.478 176.094 -0.339 0.000 1.047 417 V CA 2.324 64.475 62.300 -0.248 0.000 1.035 417 V CB -0.726 31.026 31.823 -0.118 0.000 0.658 417 V HN 0.739 nan 8.190 nan 0.000 0.452 418 E N 1.356 121.465 120.200 -0.152 0.000 2.058 418 E HA -0.223 4.128 4.350 0.001 0.000 0.194 418 E C 2.103 178.688 176.600 -0.025 0.000 0.997 418 E CA 1.981 58.365 56.400 -0.027 0.000 0.801 418 E CB -0.591 29.206 29.700 0.162 0.000 0.746 418 E HN 0.480 nan 8.360 nan 0.000 0.450 419 A N 0.355 123.146 122.820 -0.048 0.000 1.940 419 A HA -0.211 4.110 4.320 0.001 0.000 0.219 419 A C 2.435 179.958 177.584 -0.102 0.000 1.176 419 A CA 2.469 54.474 52.037 -0.053 0.000 0.631 419 A CB -1.136 17.835 19.000 -0.049 0.000 0.814 419 A HN 0.472 nan 8.150 nan 0.000 0.446 420 S N -0.997 114.582 115.700 -0.201 0.000 2.382 420 S HA -0.140 4.331 4.470 0.001 0.000 0.228 420 S C 1.704 176.115 174.600 -0.315 0.000 1.027 420 S CA 1.486 59.509 58.200 -0.295 0.000 0.991 420 S CB -0.732 62.217 63.200 -0.418 0.000 0.823 420 S HN 0.354 nan 8.310 nan 0.000 0.469 421 F N 2.271 122.100 119.950 -0.203 0.000 2.163 421 F HA 0.220 4.749 4.527 0.002 0.000 0.297 421 F C 2.529 178.262 175.800 -0.110 0.000 1.094 421 F CA 1.122 59.011 58.000 -0.184 0.000 1.290 421 F CB -0.662 38.188 39.000 -0.250 0.000 1.017 421 F HN 0.212 nan 8.300 nan 0.000 0.483 422 K N 0.826 121.277 120.400 0.085 0.000 2.097 422 K HA -0.161 4.160 4.320 0.001 0.000 0.206 422 K C 1.688 178.299 176.600 0.018 0.000 1.049 422 K CA 1.866 58.182 56.287 0.047 0.000 0.933 422 K CB -0.591 31.927 32.500 0.030 0.000 0.717 422 K HN 0.413 nan 8.250 nan 0.000 0.442 423 C N -2.195 117.098 119.300 -0.013 0.000 3.000 423 C HA 0.443 4.903 4.460 0.001 0.000 0.286 423 C C 0.615 175.584 174.990 -0.035 0.000 1.343 423 C CA -0.874 58.129 59.018 -0.025 0.000 1.742 423 C CB -1.857 25.858 27.740 -0.040 0.000 2.200 423 C HN 0.499 nan 8.230 nan 0.000 0.621 424 C N 3.819 123.100 119.300 -0.032 0.000 3.563 424 C HA -0.090 4.371 4.460 0.001 0.000 0.284 424 C C 1.052 176.000 174.990 -0.070 0.000 1.356 424 C CA 0.894 59.887 59.018 -0.041 0.000 2.166 424 C CB -2.960 24.777 27.740 -0.005 0.000 1.399 424 C HN 1.082 nan 8.230 nan 0.000 0.583 425 S N 1.251 116.883 115.700 -0.113 0.000 2.585 425 S HA 0.485 4.955 4.470 0.001 0.000 0.273 425 S C 1.392 175.933 174.600 -0.098 0.000 1.339 425 S CA 0.311 58.439 58.200 -0.119 0.000 1.028 425 S CB 1.708 64.819 63.200 -0.148 0.000 0.906 425 S HN 1.346 nan 8.310 nan 0.000 0.528 426 G N 0.834 109.586 108.800 -0.081 0.000 2.511 426 G HA2 0.454 4.415 3.960 0.001 0.000 0.217 426 G HA3 0.454 4.415 3.960 0.001 0.000 0.217 426 G C 0.371 175.335 174.900 0.107 0.000 1.133 426 G CA 0.338 45.466 45.100 0.047 0.000 0.792 426 G HN 1.472 nan 8.290 nan 0.000 0.539 427 A N -1.097 121.713 122.820 -0.017 0.000 2.583 427 A HA 0.612 4.933 4.320 0.001 0.000 0.292 427 A C -1.710 175.840 177.584 -0.056 0.000 1.045 427 A CA -0.715 51.333 52.037 0.018 0.000 0.672 427 A CB 0.472 19.630 19.000 0.264 0.000 1.283 427 A HN 0.135 nan 8.150 nan 0.000 0.419 428 I N 1.602 122.154 120.570 -0.030 0.000 2.355 428 I HA 0.387 4.558 4.170 0.001 0.000 0.288 428 I C -0.721 175.408 176.117 0.020 0.000 0.999 428 I CA -0.275 61.006 61.300 -0.032 0.000 1.163 428 I CB 1.374 39.347 38.000 -0.045 0.000 1.316 428 I HN 0.474 nan 8.210 nan 0.000 0.454 429 I N 7.064 127.643 120.570 0.014 0.000 2.331 429 I HA 0.372 4.543 4.170 0.001 0.000 0.292 429 I C -0.551 175.585 176.117 0.031 0.000 0.998 429 I CA -0.626 60.700 61.300 0.043 0.000 1.267 429 I CB 1.493 39.514 38.000 0.036 0.000 1.386 429 I HN 0.202 nan 8.210 nan 0.000 0.476 430 V N 7.255 127.194 119.914 0.043 0.000 2.525 430 V HA 0.362 4.483 4.120 0.001 0.000 0.299 430 V C -0.014 176.101 176.094 0.034 0.000 1.034 430 V CA -0.663 61.654 62.300 0.029 0.000 0.863 430 V CB 1.875 33.708 31.823 0.017 0.000 0.999 430 V HN 0.477 nan 8.190 nan 0.000 0.423 431 L N 3.651 124.892 121.223 0.031 0.000 2.349 431 L HA 0.663 5.004 4.340 0.001 0.000 0.275 431 L C 0.283 177.166 176.870 0.021 0.000 1.115 431 L CA 0.354 55.215 54.840 0.035 0.000 0.820 431 L CB 1.418 43.496 42.059 0.032 0.000 1.135 431 L HN 0.751 nan 8.230 nan 0.000 0.445 432 T N 1.651 116.214 114.554 0.014 0.000 3.097 432 T HA 0.257 4.608 4.350 0.001 0.000 0.332 432 T C 0.304 174.998 174.700 -0.009 0.000 1.269 432 T CA -0.624 61.465 62.100 -0.019 0.000 1.076 432 T CB 1.558 70.377 68.868 -0.082 0.000 1.209 432 T HN 0.674 nan 8.240 nan 0.000 0.474 433 K N 1.373 121.766 120.400 -0.013 0.000 2.078 433 K HA 0.064 4.384 4.320 0.001 0.000 0.203 433 K C 2.135 178.723 176.600 -0.020 0.000 1.043 433 K CA 1.201 57.487 56.287 -0.002 0.000 0.960 433 K CB 0.002 32.507 32.500 0.007 0.000 0.761 433 K HN 0.600 nan 8.250 nan 0.000 0.448 434 S N -0.974 114.696 115.700 -0.051 0.000 2.503 434 S HA 0.191 4.662 4.470 0.001 0.000 0.215 434 S C 1.492 176.031 174.600 -0.103 0.000 1.003 434 S CA 0.473 58.643 58.200 -0.051 0.000 0.910 434 S CB 0.767 63.935 63.200 -0.052 0.000 0.790 434 S HN 0.467 nan 8.310 nan 0.000 0.514 435 G N 1.800 110.467 108.800 -0.222 0.000 2.254 435 G HA2 -0.272 3.689 3.960 0.001 0.000 0.225 435 G HA3 -0.272 3.689 3.960 0.001 0.000 0.225 435 G C 1.073 175.324 174.900 -1.082 0.000 1.003 435 G CA 0.207 44.991 45.100 -0.526 0.000 0.622 435 G HN 0.441 nan 8.290 nan 0.000 0.507 436 R N 0.878 120.992 120.500 -0.643 0.000 2.081 436 R HA 0.002 4.342 4.340 0.001 0.000 0.235 436 R C 2.757 178.860 176.300 -0.328 0.000 1.131 436 R CA 1.817 57.633 56.100 -0.473 0.000 0.960 436 R CB -0.395 29.807 30.300 -0.164 0.000 0.856 436 R HN 0.425 nan 8.270 nan 0.000 0.436 437 S N 0.567 116.129 115.700 -0.230 0.000 2.382 437 S HA -0.133 4.337 4.470 0.001 0.000 0.228 437 S C 2.011 176.546 174.600 -0.109 0.000 1.027 437 S CA 1.230 59.362 58.200 -0.113 0.000 0.991 437 S CB -0.093 63.070 63.200 -0.061 0.000 0.823 437 S HN 0.477 nan 8.310 nan 0.000 0.469 438 A N 1.335 124.040 122.820 -0.190 0.000 1.930 438 A HA -0.114 4.207 4.320 0.001 0.000 0.217 438 A C 1.664 179.192 177.584 -0.094 0.000 1.175 438 A CA 1.329 53.297 52.037 -0.116 0.000 0.627 438 A CB -0.901 18.033 19.000 -0.111 0.000 0.815 438 A HN 0.686 nan 8.150 nan 0.000 0.443 439 H N -0.640 118.250 119.070 -0.299 0.000 2.387 439 H HA -0.149 4.408 4.556 0.001 0.000 0.299 439 H C 2.266 177.497 175.328 -0.161 0.000 1.099 439 H CA 1.383 57.139 56.048 -0.486 0.000 1.315 439 H CB -0.022 29.322 29.762 -0.698 0.000 1.380 439 H HN 0.596 nan 8.280 nan 0.000 0.513 440 Q N 0.379 120.201 119.800 0.037 0.000 2.167 440 Q HA -0.093 4.248 4.340 0.001 0.000 0.202 440 Q C 2.504 178.614 176.000 0.183 0.000 0.970 440 Q CA 1.146 57.009 55.803 0.099 0.000 0.855 440 Q CB 0.202 28.999 28.738 0.098 0.000 0.911 440 Q HN 0.292 nan 8.270 nan 0.000 0.438 441 V N 0.777 120.777 119.914 0.144 0.000 2.323 441 V HA -0.236 3.885 4.120 0.001 0.000 0.244 441 V C 2.274 178.484 176.094 0.193 0.000 1.041 441 V CA 1.733 64.144 62.300 0.184 0.000 1.025 441 V CB -0.953 30.926 31.823 0.094 0.000 0.656 441 V HN 0.383 nan 8.190 nan 0.000 0.451 442 A N 1.500 124.399 122.820 0.131 0.000 1.940 442 A HA -0.278 4.043 4.320 0.001 0.000 0.219 442 A C 2.324 179.989 177.584 0.135 0.000 1.176 442 A CA 2.208 54.331 52.037 0.144 0.000 0.631 442 A CB -0.648 18.452 19.000 0.168 0.000 0.814 442 A HN 0.711 nan 8.150 nan 0.000 0.446 443 R N -2.097 118.443 120.500 0.068 0.000 2.200 443 R HA -0.146 4.195 4.340 0.001 0.000 0.234 443 R C 1.002 177.195 176.300 -0.179 0.000 1.127 443 R CA 1.777 57.829 56.100 -0.080 0.000 0.989 443 R CB -0.580 29.594 30.300 -0.211 0.000 0.869 443 R HN 0.522 nan 8.270 nan 0.000 0.459 444 Y N 0.723 121.143 120.300 0.200 0.000 2.466 444 Y HA 0.294 4.844 4.550 0.001 0.000 0.272 444 Y C 0.106 176.214 175.900 0.347 0.000 1.169 444 Y CA -0.421 57.864 58.100 0.308 0.000 1.285 444 Y CB 0.446 39.145 38.460 0.398 0.000 1.078 444 Y HN -0.076 nan 8.280 nan 0.000 0.523 445 R N -0.376 120.316 120.500 0.321 0.000 3.209 445 R HA -0.145 4.196 4.340 0.001 0.000 0.252 445 R C -2.951 173.570 176.300 0.367 0.000 0.958 445 R CA 0.238 56.521 56.100 0.306 0.000 0.651 445 R CB -2.180 28.293 30.300 0.287 0.000 1.142 445 R HN 0.279 nan 8.270 nan 0.000 0.441 446 P HA 0.020 nan 4.420 nan 0.000 0.272 446 P C 0.711 177.959 177.300 -0.087 0.000 1.223 446 P CA -0.198 62.795 63.100 -0.179 0.000 0.784 446 P CB 0.592 32.115 31.700 -0.295 0.000 0.923 447 R N 2.030 122.305 120.500 -0.375 0.000 2.075 447 R HA 0.004 4.344 4.340 0.001 0.000 0.232 447 R C 0.803 177.000 176.300 -0.171 0.000 1.126 447 R CA 0.766 56.688 56.100 -0.297 0.000 0.963 447 R CB -0.537 29.487 30.300 -0.461 0.000 0.858 447 R HN 0.620 nan 8.270 nan 0.000 0.435 448 A N 2.761 125.427 122.820 -0.256 0.000 2.477 448 A HA 0.260 4.580 4.320 0.001 0.000 0.246 448 A C -2.207 175.314 177.584 -0.105 0.000 1.078 448 A CA -1.348 50.581 52.037 -0.179 0.000 0.770 448 A CB 0.029 18.904 19.000 -0.209 0.000 1.011 448 A HN 0.263 nan 8.150 nan 0.000 0.494 449 P HA 0.155 nan 4.420 nan 0.000 0.269 449 P C -0.759 176.556 177.300 0.024 0.000 1.209 449 P CA 0.351 63.396 63.100 -0.092 0.000 0.776 449 P CB 0.447 31.703 31.700 -0.740 0.000 0.876 450 I N 3.464 124.154 120.570 0.200 0.000 2.337 450 I HA 0.289 4.459 4.170 0.001 0.000 0.285 450 I C 0.603 176.858 176.117 0.231 0.000 1.041 450 I CA -0.575 60.820 61.300 0.160 0.000 1.199 450 I CB 0.334 38.411 38.000 0.130 0.000 1.370 450 I HN 0.107 nan 8.210 nan 0.000 0.470 451 I N 6.180 126.856 120.570 0.177 0.000 2.308 451 I HA 0.305 4.476 4.170 0.001 0.000 0.293 451 I C 0.656 176.856 176.117 0.137 0.000 1.078 451 I CA -0.112 61.305 61.300 0.196 0.000 1.292 451 I CB 0.770 38.879 38.000 0.181 0.000 1.423 451 I HN 0.587 nan 8.210 nan 0.000 0.493 452 A N 7.302 130.201 122.820 0.131 0.000 2.260 452 A HA 0.598 4.919 4.320 0.001 0.000 0.312 452 A C -0.308 177.338 177.584 0.104 0.000 1.321 452 A CA -0.414 51.674 52.037 0.085 0.000 0.928 452 A CB 0.516 19.544 19.000 0.048 0.000 1.158 452 A HN 0.471 nan 8.150 nan 0.000 0.542 453 V N 2.818 122.798 119.914 0.109 0.000 2.370 453 V HA 0.658 4.778 4.120 0.001 0.000 0.279 453 V C 0.476 176.641 176.094 0.120 0.000 1.029 453 V CA -0.091 62.309 62.300 0.166 0.000 0.870 453 V CB 1.250 33.192 31.823 0.199 0.000 0.984 453 V HN 0.948 nan 8.190 nan 0.000 0.451 454 T N 4.312 118.941 114.554 0.125 0.000 2.900 454 T HA 0.424 4.775 4.350 0.001 0.000 0.303 454 T C 0.513 175.251 174.700 0.062 0.000 1.142 454 T CA -0.631 61.514 62.100 0.075 0.000 1.007 454 T CB 1.747 70.649 68.868 0.056 0.000 1.156 454 T HN 0.640 nan 8.240 nan 0.000 0.490 455 R N 1.645 122.164 120.500 0.033 0.000 2.334 455 R HA 0.193 4.534 4.340 0.001 0.000 0.216 455 R C 0.397 176.708 176.300 0.018 0.000 0.905 455 R CA -0.203 55.903 56.100 0.009 0.000 1.064 455 R CB 0.200 30.497 30.300 -0.004 0.000 1.046 455 R HN 0.390 nan 8.270 nan 0.000 0.508 456 N N 1.695 120.413 118.700 0.030 0.000 2.420 456 N HA 0.090 4.831 4.740 0.001 0.000 0.249 456 N C -2.110 173.428 175.510 0.047 0.000 1.033 456 N CA -1.922 51.147 53.050 0.031 0.000 0.944 456 N CB 1.842 40.345 38.487 0.027 0.000 1.113 456 N HN -0.172 nan 8.380 nan 0.000 0.502 457 P HA -0.124 nan 4.420 nan 0.000 0.217 457 P C 1.191 178.539 177.300 0.079 0.000 1.150 457 P CA 1.085 64.229 63.100 0.074 0.000 0.832 457 P CB 0.417 32.154 31.700 0.061 0.000 0.787 458 Q N -0.637 119.198 119.800 0.058 0.000 2.079 458 Q HA -0.124 4.216 4.340 0.001 0.000 0.200 458 Q C 1.813 177.854 176.000 0.068 0.000 0.974 458 Q CA 1.992 57.830 55.803 0.058 0.000 0.840 458 Q CB -0.687 28.075 28.738 0.041 0.000 0.898 458 Q HN 0.098 nan 8.270 nan 0.000 0.430 459 T N 0.863 115.454 114.554 0.061 0.000 2.665 459 T HA -0.241 4.109 4.350 0.001 0.000 0.268 459 T C 1.783 176.521 174.700 0.064 0.000 1.035 459 T CA 1.550 63.689 62.100 0.065 0.000 1.151 459 T CB -0.527 68.363 68.868 0.037 0.000 0.862 459 T HN 0.510 nan 8.240 nan 0.000 0.438 460 A N 1.563 124.420 122.820 0.061 0.000 1.908 460 A HA -0.161 4.159 4.320 0.001 0.000 0.218 460 A C 2.397 179.978 177.584 -0.004 0.000 1.181 460 A CA 1.618 53.682 52.037 0.045 0.000 0.627 460 A CB -0.489 18.576 19.000 0.108 0.000 0.818 460 A HN 0.450 nan 8.150 nan 0.000 0.445 461 R N -0.873 119.667 120.500 0.068 0.000 2.062 461 R HA -0.089 4.252 4.340 0.001 0.000 0.229 461 R C 2.426 178.801 176.300 0.124 0.000 1.128 461 R CA 1.529 57.701 56.100 0.119 0.000 0.960 461 R CB -0.332 30.043 30.300 0.125 0.000 0.855 461 R HN 0.669 nan 8.270 nan 0.000 0.432 462 Q N 0.110 119.976 119.800 0.110 0.000 2.224 462 Q HA -0.027 4.314 4.340 0.001 0.000 0.203 462 Q C 2.041 178.154 176.000 0.188 0.000 0.970 462 Q CA 1.085 56.975 55.803 0.144 0.000 0.865 462 Q CB -0.003 28.825 28.738 0.149 0.000 0.922 462 Q HN 0.335 nan 8.270 nan 0.000 0.445 463 A N 0.744 123.647 122.820 0.138 0.000 2.076 463 A HA -0.214 4.106 4.320 0.001 0.000 0.220 463 A C 1.457 179.122 177.584 0.135 0.000 1.160 463 A CA 1.165 53.304 52.037 0.170 0.000 0.653 463 A CB -0.603 18.416 19.000 0.033 0.000 0.801 463 A HN 0.376 nan 8.150 nan 0.000 0.455 464 H N -0.388 118.754 119.070 0.121 0.000 2.518 464 H HA -0.028 4.529 4.556 0.001 0.000 0.292 464 H C 1.757 177.102 175.328 0.029 0.000 1.068 464 H CA 1.203 57.278 56.048 0.045 0.000 1.275 464 H CB -0.213 29.560 29.762 0.019 0.000 1.375 464 H HN 0.465 nan 8.280 nan 0.000 0.563 465 L N -0.169 121.136 121.223 0.137 0.000 2.362 465 L HA -0.128 4.213 4.340 0.001 0.000 0.219 465 L C 0.079 176.797 176.870 -0.255 0.000 1.134 465 L CA 0.698 55.485 54.840 -0.088 0.000 0.807 465 L CB -0.134 41.791 42.059 -0.224 0.000 0.927 465 L HN 0.138 nan 8.230 nan 0.000 0.447 466 Y N -0.720 119.560 120.300 -0.033 0.000 2.331 466 Y HA 0.379 4.930 4.550 0.001 0.000 0.338 466 Y C 0.558 176.443 175.900 -0.024 0.000 0.992 466 Y CA -1.274 56.803 58.100 -0.039 0.000 1.121 466 Y CB 0.897 39.338 38.460 -0.031 0.000 1.184 466 Y HN -0.112 nan 8.280 nan 0.000 0.469 467 R N 1.683 122.247 120.500 0.106 0.000 2.537 467 R HA 0.274 4.615 4.340 0.001 0.000 0.281 467 R C 1.153 177.503 176.300 0.085 0.000 0.988 467 R CA 1.416 57.555 56.100 0.065 0.000 1.077 467 R CB -0.393 29.947 30.300 0.067 0.000 0.932 467 R HN 0.981 nan 8.270 nan 0.000 0.409 468 G N 3.681 112.495 108.800 0.023 0.000 2.225 468 G HA2 -0.279 3.682 3.960 0.001 0.000 0.254 468 G HA3 -0.279 3.682 3.960 0.001 0.000 0.254 468 G C 0.216 175.160 174.900 0.072 0.000 0.988 468 G CA 0.173 45.323 45.100 0.083 0.000 0.625 468 G HN 0.564 nan 8.290 nan 0.000 0.527 469 I N 1.089 121.649 120.570 -0.015 0.000 2.371 469 I HA 0.432 4.603 4.170 0.001 0.000 0.290 469 I C -0.203 175.811 176.117 -0.172 0.000 1.028 469 I CA -0.376 60.942 61.300 0.031 0.000 1.345 469 I CB 0.530 38.572 38.000 0.070 0.000 1.407 469 I HN -0.002 nan 8.210 nan 0.000 0.501 470 F N 7.874 127.861 119.950 0.062 0.000 2.311 470 F HA 0.351 4.878 4.527 0.001 0.000 0.371 470 F C -2.065 173.768 175.800 0.056 0.000 1.083 470 F CA -2.314 55.743 58.000 0.095 0.000 1.113 470 F CB 0.932 40.033 39.000 0.167 0.000 1.349 470 F HN 0.256 nan 8.300 nan 0.000 0.470 471 P HA 0.268 nan 4.420 nan 0.000 0.285 471 P C -0.963 176.406 177.300 0.114 0.000 1.259 471 P CA -0.308 62.812 63.100 0.032 0.000 0.794 471 P CB 1.992 33.605 31.700 -0.145 0.000 0.940 472 V N 1.673 121.685 119.914 0.164 0.000 2.656 472 V HA 0.553 4.673 4.120 0.001 0.000 0.307 472 V C -0.791 175.510 176.094 0.345 0.000 1.051 472 V CA -1.212 61.239 62.300 0.251 0.000 0.893 472 V CB 1.877 33.787 31.823 0.146 0.000 0.999 472 V HN 0.306 nan 8.190 nan 0.000 0.426 473 L N 5.867 127.327 121.223 0.396 0.000 2.264 473 L HA 0.625 4.965 4.340 0.001 0.000 0.287 473 L C -0.053 176.898 176.870 0.134 0.000 1.039 473 L CA -0.091 54.901 54.840 0.253 0.000 0.829 473 L CB 0.557 42.752 42.059 0.227 0.000 1.211 473 L HN 1.082 nan 8.230 nan 0.000 0.427 474 C N 5.721 125.004 119.300 -0.029 0.000 2.499 474 C HA 0.322 4.783 4.460 0.001 0.000 0.386 474 C C 1.267 176.082 174.990 -0.292 0.000 1.293 474 C CA -0.421 58.308 59.018 -0.481 0.000 1.884 474 C CB -0.445 27.052 27.740 -0.405 0.000 2.509 474 C HN 0.944 nan 8.230 nan 0.000 0.566 475 K N 3.151 123.348 120.400 -0.338 0.000 2.387 475 K HA 0.134 4.455 4.320 0.001 0.000 0.203 475 K C -0.012 176.480 176.600 -0.180 0.000 1.030 475 K CA -0.256 55.910 56.287 -0.201 0.000 1.099 475 K CB 0.229 32.628 32.500 -0.168 0.000 0.863 475 K HN 0.747 nan 8.250 nan 0.000 0.529 476 D N 3.136 123.398 120.400 -0.229 0.000 2.423 476 D HA 0.064 4.704 4.640 0.001 0.000 0.238 476 D C -2.280 173.957 176.300 -0.105 0.000 1.142 476 D CA -0.923 52.982 54.000 -0.159 0.000 0.884 476 D CB 0.776 41.472 40.800 -0.173 0.000 1.199 476 D HN -0.049 nan 8.370 nan 0.000 0.438 477 P HA -0.007 nan 4.420 nan 0.000 0.269 477 P C -0.330 176.946 177.300 -0.039 0.000 1.215 477 P CA -0.378 62.693 63.100 -0.048 0.000 0.780 477 P CB 0.536 32.215 31.700 -0.036 0.000 0.898 478 V N 3.639 123.541 119.914 -0.020 0.000 2.521 478 V HA -0.010 4.111 4.120 0.001 0.000 0.286 478 V C 0.837 176.932 176.094 0.002 0.000 1.034 478 V CA 0.037 62.337 62.300 -0.001 0.000 1.045 478 V CB -0.070 31.768 31.823 0.025 0.000 0.974 478 V HN 0.470 nan 8.190 nan 0.000 0.480 479 Q N 3.561 123.359 119.800 -0.003 0.000 2.354 479 Q HA 0.194 4.535 4.340 0.001 0.000 0.244 479 Q C 1.084 177.099 176.000 0.025 0.000 0.969 479 Q CA -0.091 55.712 55.803 -0.001 0.000 0.885 479 Q CB 0.876 29.601 28.738 -0.022 0.000 1.241 479 Q HN 0.705 nan 8.270 nan 0.000 0.461 480 E N 0.310 120.524 120.200 0.023 0.000 2.216 480 E HA 0.012 4.362 4.350 0.001 0.000 0.192 480 E C -0.144 176.491 176.600 0.057 0.000 0.988 480 E CA 0.452 56.873 56.400 0.036 0.000 0.834 480 E CB 0.341 30.054 29.700 0.022 0.000 0.772 480 E HN 0.544 nan 8.360 nan 0.000 0.479 481 A N 0.526 123.378 122.820 0.053 0.000 2.252 481 A HA 0.123 4.444 4.320 0.001 0.000 0.309 481 A C 0.072 177.721 177.584 0.107 0.000 1.285 481 A CA -0.508 51.577 52.037 0.080 0.000 0.900 481 A CB 0.107 19.135 19.000 0.048 0.000 1.157 481 A HN 0.389 nan 8.150 nan 0.000 0.536 482 W N 3.552 124.846 121.300 -0.011 0.000 2.321 482 W HA -0.255 4.405 4.660 0.001 0.000 0.306 482 W C 1.873 178.388 176.519 -0.006 0.000 1.217 482 W CA 2.724 60.060 57.345 -0.014 0.000 1.257 482 W CB 0.020 29.465 29.460 -0.024 0.000 1.145 482 W HN 0.704 nan 8.180 nan 0.000 0.509 483 A N 0.054 122.830 122.820 -0.074 0.000 1.933 483 A HA -0.213 4.108 4.320 0.001 0.000 0.218 483 A C 1.818 179.263 177.584 -0.232 0.000 1.175 483 A CA 1.857 53.746 52.037 -0.247 0.000 0.628 483 A CB -0.763 18.213 19.000 -0.039 0.000 0.814 483 A HN 0.504 nan 8.150 nan 0.000 0.444 484 E N -0.657 119.467 120.200 -0.127 0.000 2.150 484 E HA -0.192 4.159 4.350 0.001 0.000 0.193 484 E C 1.581 178.099 176.600 -0.137 0.000 0.985 484 E CA 1.083 57.421 56.400 -0.103 0.000 0.814 484 E CB -0.158 29.514 29.700 -0.047 0.000 0.752 484 E HN 0.691 nan 8.360 nan 0.000 0.466 485 D N 0.130 120.422 120.400 -0.179 0.000 2.144 485 D HA -0.125 4.516 4.640 0.001 0.000 0.200 485 D C 1.869 178.010 176.300 -0.265 0.000 0.978 485 D CA 0.641 54.530 54.000 -0.184 0.000 0.833 485 D CB 0.223 40.936 40.800 -0.145 0.000 0.961 485 D HN -0.075 nan 8.370 nan 0.000 0.470 486 V N 0.756 120.390 119.914 -0.467 0.000 2.295 486 V HA -0.218 3.903 4.120 0.001 0.000 0.246 486 V C 1.819 177.784 176.094 -0.216 0.000 1.049 486 V CA 1.989 64.037 62.300 -0.420 0.000 1.024 486 V CB -0.499 30.947 31.823 -0.629 0.000 0.648 486 V HN 0.230 nan 8.190 nan 0.000 0.447 487 D N -0.232 120.058 120.400 -0.185 0.000 2.144 487 D HA -0.134 4.506 4.640 0.001 0.000 0.200 487 D C 2.045 178.313 176.300 -0.052 0.000 0.978 487 D CA 1.067 55.008 54.000 -0.099 0.000 0.833 487 D CB -0.277 40.474 40.800 -0.082 0.000 0.961 487 D HN 0.409 nan 8.370 nan 0.000 0.470 488 L N 0.632 121.819 121.223 -0.059 0.000 2.042 488 L HA -0.196 4.144 4.340 0.001 0.000 0.210 488 L C 2.331 179.220 176.870 0.032 0.000 1.076 488 L CA 1.448 56.276 54.840 -0.019 0.000 0.749 488 L CB 0.035 42.069 42.059 -0.043 0.000 0.893 488 L HN -0.101 nan 8.230 nan 0.000 0.432 489 R N -1.008 119.499 120.500 0.012 0.000 2.092 489 R HA -0.104 4.237 4.340 0.001 0.000 0.231 489 R C 2.128 178.509 176.300 0.135 0.000 1.119 489 R CA 1.364 57.519 56.100 0.091 0.000 0.970 489 R CB -0.363 29.959 30.300 0.036 0.000 0.864 489 R HN 0.301 nan 8.270 nan 0.000 0.440 490 V N 1.681 121.627 119.914 0.053 0.000 2.343 490 V HA -0.273 3.847 4.120 0.001 0.000 0.247 490 V C 2.158 178.294 176.094 0.070 0.000 1.051 490 V CA 1.803 64.131 62.300 0.046 0.000 1.036 490 V CB -0.676 31.145 31.823 -0.003 0.000 0.654 490 V HN 0.471 nan 8.190 nan 0.000 0.451 491 N N -0.376 118.367 118.700 0.072 0.000 2.166 491 N HA -0.216 4.524 4.740 0.001 0.000 0.186 491 N C 1.999 177.594 175.510 0.142 0.000 1.019 491 N CA 1.515 54.615 53.050 0.084 0.000 0.856 491 N CB -0.132 38.392 38.487 0.062 0.000 0.993 491 N HN 0.451 nan 8.380 nan 0.000 0.426 492 F N 2.034 121.994 119.950 0.016 0.000 2.126 492 F HA -0.130 4.398 4.527 0.001 0.000 0.299 492 F C 2.315 178.141 175.800 0.044 0.000 1.096 492 F CA 1.538 59.552 58.000 0.023 0.000 1.255 492 F CB -0.739 38.272 39.000 0.017 0.000 0.997 492 F HN 0.070 nan 8.300 nan 0.000 0.479 493 A N 0.411 123.199 122.820 -0.054 0.000 1.930 493 A HA -0.149 4.171 4.320 0.001 0.000 0.217 493 A C 2.214 179.814 177.584 0.027 0.000 1.175 493 A CA 1.683 53.658 52.037 -0.104 0.000 0.627 493 A CB -0.630 18.398 19.000 0.046 0.000 0.815 493 A HN 0.408 nan 8.150 nan 0.000 0.443 494 M N 0.283 119.946 119.600 0.106 0.000 2.117 494 M HA -0.129 4.352 4.480 0.001 0.000 0.262 494 M C 1.608 177.978 176.300 0.116 0.000 1.065 494 M CA 1.289 56.731 55.300 0.237 0.000 1.114 494 M CB -1.585 31.097 32.600 0.137 0.000 1.361 494 M HN 0.395 nan 8.290 nan 0.000 0.408 495 N N 0.468 119.162 118.700 -0.010 0.000 2.166 495 N HA -0.085 4.655 4.740 0.001 0.000 0.186 495 N C 1.936 177.316 175.510 -0.216 0.000 1.019 495 N CA 1.059 54.063 53.050 -0.075 0.000 0.856 495 N CB -0.570 37.905 38.487 -0.020 0.000 0.993 495 N HN 0.171 nan 8.380 nan 0.000 0.426 496 V N 0.916 120.623 119.914 -0.345 0.000 2.295 496 V HA -0.163 3.958 4.120 0.001 0.000 0.246 496 V C 2.468 178.217 176.094 -0.575 0.000 1.049 496 V CA 2.104 64.139 62.300 -0.443 0.000 1.024 496 V CB -1.282 30.239 31.823 -0.503 0.000 0.648 496 V HN 0.339 nan 8.190 nan 0.000 0.447 497 G N -0.402 108.040 108.800 -0.597 0.000 2.440 497 G HA2 -0.272 3.689 3.960 0.001 0.000 0.218 497 G HA3 -0.272 3.689 3.960 0.001 0.000 0.218 497 G C 1.682 175.866 174.900 -1.192 0.000 1.154 497 G CA 1.066 45.429 45.100 -1.229 0.000 0.767 497 G HN 0.472 nan 8.290 nan 0.000 0.552 498 K N 0.494 120.475 120.400 -0.699 0.000 2.026 498 K HA 0.100 4.420 4.320 0.001 0.000 0.208 498 K C 2.938 179.340 176.600 -0.330 0.000 1.048 498 K CA 1.080 57.156 56.287 -0.353 0.000 0.929 498 K CB -0.261 32.178 32.500 -0.103 0.000 0.713 498 K HN 0.250 nan 8.250 nan 0.000 0.439 499 A N 1.255 123.881 122.820 -0.325 0.000 1.972 499 A HA -0.150 4.171 4.320 0.001 0.000 0.219 499 A C 1.790 179.174 177.584 -0.332 0.000 1.169 499 A CA 1.344 53.224 52.037 -0.262 0.000 0.635 499 A CB -0.279 18.596 19.000 -0.207 0.000 0.810 499 A HN 0.208 nan 8.150 nan 0.000 0.446 500 R N -1.421 118.744 120.500 -0.557 0.000 2.317 500 R HA 0.238 4.578 4.340 0.001 0.000 0.208 500 R C 1.057 177.024 176.300 -0.555 0.000 0.914 500 R CA 0.443 56.148 56.100 -0.658 0.000 1.060 500 R CB 0.003 29.625 30.300 -1.131 0.000 1.015 500 R HN 0.625 nan 8.270 nan 0.000 0.498 501 G N 1.174 109.710 108.800 -0.439 0.000 2.221 501 G HA2 -0.258 3.703 3.960 0.001 0.000 0.265 501 G HA3 -0.258 3.703 3.960 0.001 0.000 0.265 501 G C 0.376 175.230 174.900 -0.076 0.000 1.041 501 G CA -0.010 44.961 45.100 -0.215 0.000 0.807 501 G HN 0.251 nan 8.290 nan 0.000 0.502 502 F N -0.499 119.213 119.950 -0.397 0.000 2.293 502 F HA 0.344 4.872 4.527 0.001 0.000 0.297 502 F C 1.454 177.146 175.800 -0.179 0.000 1.089 502 F CA 0.675 58.456 58.000 -0.364 0.000 1.377 502 F CB -0.594 38.084 39.000 -0.537 0.000 1.051 502 F HN 0.457 nan 8.300 nan 0.000 0.511 503 F N -1.324 118.679 119.950 0.088 0.000 2.817 503 F HA 0.577 5.104 4.527 0.001 0.000 0.317 503 F C -1.002 174.794 175.800 -0.007 0.000 1.168 503 F CA -2.355 55.661 58.000 0.027 0.000 0.911 503 F CB 1.051 40.060 39.000 0.016 0.000 1.337 503 F HN -0.220 nan 8.300 nan 0.000 0.464 504 K N 0.343 120.947 120.400 0.339 0.000 2.480 504 K HA 0.464 4.784 4.320 0.001 0.000 0.258 504 K C -1.319 175.382 176.600 0.168 0.000 0.990 504 K CA -1.236 55.166 56.287 0.192 0.000 0.857 504 K CB 2.516 35.068 32.500 0.088 0.000 1.384 504 K HN 0.823 nan 8.250 nan 0.000 0.446 505 K N 0.160 120.624 120.400 0.107 0.000 2.543 505 K HA -0.082 4.239 4.320 0.001 0.000 0.279 505 K C 0.695 177.314 176.600 0.031 0.000 1.001 505 K CA 2.086 58.408 56.287 0.058 0.000 1.088 505 K CB -0.456 32.066 32.500 0.038 0.000 0.863 505 K HN 0.885 nan 8.250 nan 0.000 0.488 506 G N 3.108 111.909 108.800 0.002 0.000 2.284 506 G HA2 -0.226 3.734 3.960 0.001 0.000 0.230 506 G HA3 -0.226 3.734 3.960 0.001 0.000 0.230 506 G C -0.218 174.664 174.900 -0.029 0.000 1.021 506 G CA 0.143 45.236 45.100 -0.012 0.000 0.619 506 G HN 0.731 nan 8.290 nan 0.000 0.510 507 D N 0.160 120.543 120.400 -0.028 0.000 2.362 507 D HA 0.394 5.035 4.640 0.001 0.000 0.238 507 D C 0.505 176.725 176.300 -0.133 0.000 1.212 507 D CA 0.335 54.300 54.000 -0.059 0.000 0.902 507 D CB 1.722 42.508 40.800 -0.024 0.000 1.180 507 D HN 0.477 nan 8.370 nan 0.000 0.445 508 V N 1.435 121.270 119.914 -0.132 0.000 2.427 508 V HA 0.516 4.637 4.120 0.001 0.000 0.286 508 V C -0.400 175.565 176.094 -0.214 0.000 1.034 508 V CA -0.367 61.843 62.300 -0.151 0.000 0.893 508 V CB 1.378 33.143 31.823 -0.097 0.000 0.982 508 V HN 0.373 nan 8.190 nan 0.000 0.452 509 V N 5.851 125.616 119.914 -0.247 0.000 3.040 509 V HA 0.697 4.818 4.120 0.001 0.000 0.312 509 V C -0.738 175.255 176.094 -0.169 0.000 1.115 509 V CA -0.985 61.157 62.300 -0.264 0.000 0.998 509 V CB 2.139 33.695 31.823 -0.444 0.000 1.042 509 V HN 0.669 nan 8.190 nan 0.000 0.433 510 I N 2.713 123.201 120.570 -0.137 0.000 2.385 510 I HA 0.606 4.776 4.170 0.001 0.000 0.294 510 I C -0.165 175.908 176.117 -0.072 0.000 0.988 510 I CA -0.589 60.654 61.300 -0.095 0.000 1.265 510 I CB 1.440 39.384 38.000 -0.092 0.000 1.388 510 I HN 0.522 nan 8.210 nan 0.000 0.480 511 V N 6.935 126.818 119.914 -0.051 0.000 2.487 511 V HA 0.473 4.594 4.120 0.001 0.000 0.298 511 V C -0.071 176.018 176.094 -0.009 0.000 1.028 511 V CA -0.645 61.638 62.300 -0.029 0.000 0.860 511 V CB 2.457 34.260 31.823 -0.033 0.000 0.991 511 V HN 0.433 nan 8.190 nan 0.000 0.427 512 L N 5.227 126.453 121.223 0.005 0.000 2.305 512 L HA 0.790 5.130 4.340 0.001 0.000 0.284 512 L C 0.235 177.125 176.870 0.034 0.000 1.013 512 L CA -0.075 54.779 54.840 0.023 0.000 0.819 512 L CB 2.030 44.105 42.059 0.026 0.000 1.227 512 L HN 0.924 nan 8.230 nan 0.000 0.417 513 T N -0.412 114.174 114.554 0.053 0.000 2.778 513 T HA 0.805 5.156 4.350 0.001 0.000 0.293 513 T C -0.211 174.572 174.700 0.139 0.000 1.144 513 T CA -0.633 61.509 62.100 0.070 0.000 1.010 513 T CB 2.155 71.038 68.868 0.025 0.000 1.325 513 T HN 0.571 nan 8.240 nan 0.000 0.515 514 G N -0.938 107.981 108.800 0.198 0.000 2.685 514 G HA2 0.529 4.490 3.960 0.001 0.000 0.298 514 G HA3 0.529 4.490 3.960 0.001 0.000 0.298 514 G C 0.247 175.388 174.900 0.401 0.000 1.277 514 G CA -0.723 44.547 45.100 0.284 0.000 0.986 514 G HN 0.966 nan 8.290 nan 0.000 0.487 515 W N -0.138 121.326 121.300 0.272 0.000 3.077 515 W HA 0.295 4.956 4.660 0.001 0.000 0.266 515 W C 0.241 176.815 176.519 0.091 0.000 1.300 515 W CA -0.195 57.274 57.345 0.207 0.000 1.586 515 W CB -0.196 29.320 29.460 0.094 0.000 1.103 515 W HN 0.600 nan 8.180 nan 0.000 0.652 516 R N -0.044 120.077 120.500 -0.631 0.000 2.734 516 R HA 0.552 4.893 4.340 0.001 0.000 0.271 516 R C -3.100 172.596 176.300 -1.007 0.000 1.021 516 R CA -1.722 53.679 56.100 -1.165 0.000 0.893 516 R CB 0.569 29.934 30.300 -1.559 0.000 1.244 516 R HN -0.396 nan 8.270 nan 0.000 0.464 517 P HA 0.341 nan 4.420 nan 0.000 0.274 517 P C -0.114 177.045 177.300 -0.235 0.000 1.246 517 P CA 0.561 63.333 63.100 -0.547 0.000 0.795 517 P CB 0.721 32.008 31.700 -0.689 0.000 1.006 518 G N 0.005 108.796 108.800 -0.016 0.000 2.663 518 G HA2 -0.075 3.886 3.960 0.001 0.000 0.686 518 G HA3 -0.075 3.886 3.960 0.001 0.000 0.686 518 G C -0.527 174.444 174.900 0.117 0.000 1.246 518 G CA -0.706 44.431 45.100 0.062 0.000 0.795 518 G HN 0.523 nan 8.290 nan 0.000 0.627 519 S N -0.076 115.635 115.700 0.018 0.000 2.572 519 S HA 0.542 5.013 4.470 0.001 0.000 0.279 519 S C 1.497 175.908 174.600 -0.315 0.000 1.341 519 S CA 1.606 59.755 58.200 -0.084 0.000 1.043 519 S CB 1.140 64.288 63.200 -0.087 0.000 0.887 519 S HN 2.574 nan 8.310 nan 0.000 0.516 520 G N 1.041 109.626 108.800 -0.358 0.000 2.163 520 G HA2 -0.196 3.765 3.960 0.001 0.000 0.213 520 G HA3 -0.196 3.765 3.960 0.001 0.000 0.213 520 G C 0.111 174.564 174.900 -0.745 0.000 0.991 520 G CA -0.274 44.482 45.100 -0.573 0.000 0.653 520 G HN 0.604 nan 8.290 nan 0.000 0.518 521 F N 1.617 121.539 119.950 -0.046 0.000 2.683 521 F HA 0.340 4.867 4.527 0.001 0.000 0.306 521 F C 1.337 177.175 175.800 0.063 0.000 1.102 521 F CA -0.142 57.825 58.000 -0.055 0.000 1.244 521 F CB 0.466 39.178 39.000 -0.480 0.000 1.029 521 F HN -0.006 nan 8.300 nan 0.000 0.545 522 T N 3.248 117.894 114.554 0.153 0.000 2.831 522 T HA 0.011 4.361 4.350 0.001 0.000 0.291 522 T C 1.071 175.891 174.700 0.201 0.000 0.981 522 T CA 0.539 62.734 62.100 0.158 0.000 1.174 522 T CB 0.017 68.934 68.868 0.082 0.000 0.929 522 T HN 0.495 nan 8.240 nan 0.000 0.532 523 N N 0.801 119.641 118.700 0.233 0.000 1.958 523 N HA -0.014 4.726 4.740 0.001 0.000 0.223 523 N C -0.801 174.805 175.510 0.160 0.000 1.395 523 N CA -0.424 52.757 53.050 0.220 0.000 0.737 523 N CB 0.807 39.492 38.487 0.330 0.000 1.155 523 N HN 0.390 nan 8.380 nan 0.000 0.529 524 T N 1.959 116.598 114.554 0.141 0.000 2.847 524 T HA 0.400 4.750 4.350 0.001 0.000 0.291 524 T C -0.968 173.770 174.700 0.062 0.000 0.998 524 T CA -0.458 61.703 62.100 0.102 0.000 0.967 524 T CB 1.689 70.629 68.868 0.120 0.000 0.954 524 T HN 0.087 nan 8.240 nan 0.000 0.441 525 M N 4.076 123.700 119.600 0.040 0.000 2.181 525 M HA 0.509 4.990 4.480 0.001 0.000 0.323 525 M C -1.099 175.203 176.300 0.005 0.000 1.004 525 M CA -0.444 54.866 55.300 0.017 0.000 0.941 525 M CB 1.136 33.742 32.600 0.010 0.000 1.579 525 M HN 0.571 nan 8.290 nan 0.000 0.427 526 R N 2.687 123.182 120.500 -0.008 0.000 2.670 526 R HA 0.707 5.048 4.340 0.001 0.000 0.289 526 R C -1.187 175.091 176.300 -0.037 0.000 0.965 526 R CA -0.846 55.243 56.100 -0.019 0.000 0.899 526 R CB 2.571 32.860 30.300 -0.018 0.000 1.173 526 R HN 0.490 nan 8.270 nan 0.000 0.456 527 V N 3.990 123.879 119.914 -0.041 0.000 2.350 527 V HA 0.361 4.482 4.120 0.001 0.000 0.276 527 V C -0.062 175.995 176.094 -0.061 0.000 1.028 527 V CA -0.593 61.673 62.300 -0.057 0.000 0.860 527 V CB 1.212 33.005 31.823 -0.049 0.000 0.990 527 V HN 0.573 nan 8.190 nan 0.000 0.453 528 V N 3.888 123.752 119.914 -0.083 0.000 2.876 528 V HA 0.800 4.921 4.120 0.001 0.000 0.312 528 V C -2.782 173.246 176.094 -0.110 0.000 1.085 528 V CA -2.595 59.655 62.300 -0.083 0.000 0.945 528 V CB 2.443 34.220 31.823 -0.077 0.000 1.017 528 V HN 0.623 nan 8.190 nan 0.000 0.428 529 P HA 0.281 nan 4.420 nan 0.000 0.279 529 P C -0.213 177.018 177.300 -0.116 0.000 1.239 529 P CA -0.120 62.922 63.100 -0.097 0.000 0.789 529 P CB 1.362 33.026 31.700 -0.059 0.000 0.933 530 V N 5.961 125.781 119.914 -0.156 0.000 2.485 530 V HA 0.068 4.189 4.120 0.001 0.000 0.287 530 V C -1.564 174.510 176.094 -0.032 0.000 1.022 530 V CA -0.714 61.509 62.300 -0.128 0.000 1.067 530 V CB -0.223 31.511 31.823 -0.148 0.000 0.967 530 V HN 0.618 nan 8.190 nan 0.000 0.479 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.103 63.100 0.005 0.000 0.800 531 P CB 0.000 31.704 31.700 0.006 0.000 0.726