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 3g2g_1_A DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXDYKN DATA SEQUENCE ICKVVXXXXK IYVDDGLISL QVXXXXXXXX XXEVENGGSL 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 XXXDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRYAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE GXXXXXXXXN 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 0.000 176.007 176.000 0.011 0.000 1.003 14 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 14 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 15 T N -3.200 111.367 114.554 0.022 0.000 2.907 15 T HA 0.503 4.883 4.350 0.050 0.000 0.290 15 T C 0.278 174.999 174.700 0.035 0.000 1.066 15 T CA 0.412 62.526 62.100 0.022 0.000 1.012 15 T CB 1.339 70.217 68.868 0.017 0.000 1.184 15 T HN 0.865 nan 8.240 nan 0.000 0.522 16 Q N 0.809 120.628 119.800 0.032 0.000 2.461 16 Q HA -0.248 4.122 4.340 0.050 0.000 0.264 16 Q C -0.304 175.740 176.000 0.074 0.000 1.085 16 Q CA 0.604 56.434 55.803 0.045 0.000 1.006 16 Q CB -1.754 27.008 28.738 0.040 0.000 1.437 16 Q HN 0.773 nan 8.270 nan 0.000 0.514 17 Q N -2.195 117.642 119.800 0.062 0.000 2.457 17 Q HA -0.230 4.140 4.340 0.050 0.000 0.283 17 Q C 0.687 176.752 176.000 0.109 0.000 1.234 17 Q CA 1.415 57.259 55.803 0.069 0.000 0.877 17 Q CB -1.995 26.780 28.738 0.062 0.000 1.250 17 Q HN 0.697 nan 8.270 nan 0.000 0.481 18 L N -1.184 120.104 121.223 0.107 0.000 2.217 18 L HA -0.138 4.232 4.340 0.050 0.000 0.211 18 L C 2.425 179.383 176.870 0.146 0.000 1.107 18 L CA 1.244 56.156 54.840 0.120 0.000 0.783 18 L CB -0.395 41.719 42.059 0.092 0.000 0.919 18 L HN 0.499 nan 8.230 nan 0.000 0.442 19 H N 0.229 119.319 119.070 0.034 0.000 2.321 19 H HA -0.153 4.433 4.556 0.050 0.000 0.300 19 H C 2.130 177.476 175.328 0.031 0.000 1.087 19 H CA 1.362 57.424 56.048 0.022 0.000 1.319 19 H CB 0.447 30.206 29.762 -0.005 0.000 1.379 19 H HN 0.340 nan 8.280 nan 0.000 0.501 20 A N 0.873 123.670 122.820 -0.038 0.000 2.015 20 A HA -0.021 4.329 4.320 0.050 0.000 0.219 20 A C 2.549 180.240 177.584 0.179 0.000 1.163 20 A CA 1.191 53.158 52.037 -0.117 0.000 0.646 20 A CB -0.709 18.094 19.000 -0.329 0.000 0.806 20 A HN 0.566 nan 8.150 nan 0.000 0.448 21 A N -0.441 122.508 122.820 0.215 0.000 2.015 21 A HA -0.010 4.340 4.320 0.050 0.000 0.219 21 A C 1.980 179.702 177.584 0.230 0.000 1.163 21 A CA 1.501 53.720 52.037 0.302 0.000 0.646 21 A CB -0.471 18.665 19.000 0.227 0.000 0.806 21 A HN 0.533 nan 8.150 nan 0.000 0.448 22 M N 0.044 119.715 119.600 0.118 0.000 2.494 22 M HA 0.250 4.760 4.480 0.050 0.000 0.232 22 M C 0.804 177.137 176.300 0.055 0.000 1.137 22 M CA -0.058 55.287 55.300 0.074 0.000 1.012 22 M CB -0.092 32.533 32.600 0.042 0.000 1.567 22 M HN 0.347 nan 8.290 nan 0.000 0.486 23 A N 0.811 123.676 122.820 0.074 0.000 2.445 23 A HA 0.064 4.414 4.320 0.050 0.000 0.242 23 A C 0.515 178.186 177.584 0.144 0.000 1.075 23 A CA -0.182 51.871 52.037 0.027 0.000 0.777 23 A CB 0.265 19.220 19.000 -0.075 0.000 1.013 23 A HN 0.255 nan 8.150 nan 0.000 0.493 24 D N -0.162 120.289 120.400 0.084 0.000 2.323 24 D HA 0.063 4.733 4.640 0.050 0.000 0.209 24 D C 0.871 177.268 176.300 0.162 0.000 0.973 24 D CA 1.761 55.830 54.000 0.114 0.000 0.874 24 D CB 0.166 41.000 40.800 0.058 0.000 0.930 24 D HN 0.751 nan 8.370 nan 0.000 0.521 25 T N -3.810 110.815 114.554 0.118 0.000 2.883 25 T HA 0.289 4.669 4.350 0.050 0.000 0.296 25 T C 0.595 175.278 174.700 -0.027 0.000 1.117 25 T CA -0.888 61.285 62.100 0.122 0.000 1.006 25 T CB 1.159 70.065 68.868 0.063 0.000 1.191 25 T HN -0.118 nan 8.240 nan 0.000 0.508 26 F N 0.813 120.705 119.950 -0.097 0.000 2.186 26 F HA 0.051 4.609 4.527 0.051 0.000 0.299 26 F C 1.856 177.551 175.800 -0.175 0.000 1.090 26 F CA 0.962 58.788 58.000 -0.290 0.000 1.307 26 F CB -0.146 38.820 39.000 -0.057 0.000 1.019 26 F HN 0.502 nan 8.300 nan 0.000 0.489 27 L N 1.109 122.271 121.223 -0.103 0.000 2.012 27 L HA -0.215 4.155 4.340 0.050 0.000 0.210 27 L C 2.278 179.004 176.870 -0.239 0.000 1.073 27 L CA 2.290 57.030 54.840 -0.167 0.000 0.748 27 L CB -1.252 40.788 42.059 -0.031 0.000 0.891 27 L HN 0.239 nan 8.230 nan 0.000 0.431 28 E N -1.472 118.619 120.200 -0.181 0.000 2.150 28 E HA -0.278 4.102 4.350 0.050 0.000 0.193 28 E C 2.205 178.648 176.600 -0.262 0.000 0.985 28 E CA 1.428 57.722 56.400 -0.178 0.000 0.814 28 E CB -0.278 29.355 29.700 -0.113 0.000 0.752 28 E HN 0.715 nan 8.360 nan 0.000 0.466 29 H N -0.289 118.482 119.070 -0.498 0.000 2.290 29 H HA -0.093 4.494 4.556 0.051 0.000 0.298 29 H C 1.897 176.924 175.328 -0.502 0.000 1.087 29 H CA 2.530 58.220 56.048 -0.596 0.000 1.291 29 H CB -0.147 28.984 29.762 -1.051 0.000 1.369 29 H HN 0.175 nan 8.280 nan 0.000 0.492 30 M N -0.792 118.420 119.600 -0.647 0.000 2.065 30 M HA -0.229 4.281 4.480 0.050 0.000 0.259 30 M C 2.586 178.674 176.300 -0.354 0.000 1.069 30 M CA 1.674 56.654 55.300 -0.534 0.000 1.110 30 M CB -0.474 31.836 32.600 -0.484 0.000 1.328 30 M HN 0.398 nan 8.290 nan 0.000 0.405 31 C N 0.033 119.165 119.300 -0.280 0.000 2.401 31 C HA -0.148 4.342 4.460 0.050 0.000 0.286 31 C C 2.532 177.426 174.990 -0.160 0.000 1.332 31 C CA 0.994 59.903 59.018 -0.181 0.000 1.795 31 C CB -1.356 26.301 27.740 -0.138 0.000 1.922 31 C HN 0.453 nan 8.230 nan 0.000 0.520 32 R N -0.525 119.844 120.500 -0.219 0.000 2.334 32 R HA 0.244 4.614 4.340 0.050 0.000 0.212 32 R C 0.196 176.411 176.300 -0.142 0.000 0.897 32 R CA -0.201 55.814 56.100 -0.140 0.000 1.056 32 R CB 0.005 30.183 30.300 -0.203 0.000 1.046 32 R HN 0.460 nan 8.270 nan 0.000 0.513 33 L N 2.247 123.326 121.223 -0.240 0.000 2.578 33 L HA -0.051 4.319 4.340 0.050 0.000 0.279 33 L C -0.090 176.719 176.870 -0.100 0.000 1.227 33 L CA 0.516 55.238 54.840 -0.196 0.000 0.900 33 L CB 0.059 41.983 42.059 -0.225 0.000 1.144 33 L HN -0.032 nan 8.230 nan 0.000 0.496 34 D N 3.386 123.747 120.400 -0.064 0.000 2.542 34 D HA 0.206 4.876 4.640 0.050 0.000 0.252 34 D C 0.790 177.072 176.300 -0.030 0.000 1.222 34 D CA -0.588 53.390 54.000 -0.036 0.000 0.895 34 D CB 1.225 42.017 40.800 -0.013 0.000 1.207 34 D HN 0.443 nan 8.370 nan 0.000 0.558 35 I N -0.131 120.420 120.570 -0.032 0.000 2.657 35 I HA -0.048 4.152 4.170 0.050 0.000 0.261 35 I C 0.207 176.312 176.117 -0.020 0.000 1.212 35 I CA 0.959 62.244 61.300 -0.026 0.000 1.453 35 I CB 0.129 38.114 38.000 -0.026 0.000 1.092 35 I HN 0.042 nan 8.210 nan 0.000 0.452 36 D N 0.977 121.365 120.400 -0.019 0.000 2.368 36 D HA 0.103 4.773 4.640 0.050 0.000 0.218 36 D C 0.480 176.773 176.300 -0.012 0.000 1.112 36 D CA 0.333 54.323 54.000 -0.016 0.000 0.834 36 D CB 0.526 41.314 40.800 -0.019 0.000 0.953 36 D HN 0.213 nan 8.370 nan 0.000 0.505 37 S N 2.082 117.776 115.700 -0.009 0.000 2.434 37 S HA 0.363 4.863 4.470 0.050 0.000 0.318 37 S C -2.622 171.979 174.600 0.001 0.000 1.062 37 S CA -1.532 56.668 58.200 -0.000 0.000 1.116 37 S CB 0.694 63.899 63.200 0.009 0.000 0.977 37 S HN -0.172 nan 8.310 nan 0.000 0.480 38 P HA 0.308 nan 4.420 nan 0.000 0.275 38 P C -2.557 174.744 177.300 0.003 0.000 1.227 38 P CA -1.451 61.649 63.100 -0.000 0.000 0.781 38 P CB 0.046 31.746 31.700 0.001 0.000 0.906 39 P HA 0.146 nan 4.420 nan 0.000 0.274 39 P C 0.283 177.579 177.300 -0.007 0.000 1.256 39 P CA -0.297 62.800 63.100 -0.005 0.000 0.795 39 P CB 0.493 32.180 31.700 -0.022 0.000 1.038 40 I N -2.226 118.336 120.570 -0.015 0.000 3.378 40 I HA 0.108 4.308 4.170 0.050 0.000 0.284 40 I C 0.953 177.060 176.117 -0.017 0.000 1.157 40 I CA -0.277 61.012 61.300 -0.019 0.000 1.193 40 I CB -0.544 37.427 38.000 -0.048 0.000 1.461 40 I HN 0.164 nan 8.210 nan 0.000 0.674 41 T N 1.748 116.310 114.554 0.013 0.000 2.896 41 T HA 0.128 4.508 4.350 0.050 0.000 0.263 41 T C 1.065 175.802 174.700 0.062 0.000 1.050 41 T CA 0.833 62.981 62.100 0.079 0.000 1.140 41 T CB -0.265 68.696 68.868 0.155 0.000 0.877 41 T HN 0.755 nan 8.240 nan 0.000 0.457 42 A N 2.101 124.815 122.820 -0.176 0.000 2.498 42 A HA 0.426 4.776 4.320 0.050 0.000 0.239 42 A C 0.547 178.014 177.584 -0.195 0.000 1.068 42 A CA -0.103 51.631 52.037 -0.504 0.000 0.766 42 A CB 0.165 18.465 19.000 -1.167 0.000 1.003 42 A HN 0.265 nan 8.150 nan 0.000 0.497 43 R N 2.114 122.573 120.500 -0.069 0.000 2.439 43 R HA 0.232 4.602 4.340 0.050 0.000 0.310 43 R C -0.717 175.612 176.300 0.047 0.000 0.955 43 R CA -0.631 55.474 56.100 0.008 0.000 0.853 43 R CB 0.903 31.267 30.300 0.105 0.000 1.171 43 R HN 0.860 nan 8.270 nan 0.000 0.449 44 N N 1.020 119.736 118.700 0.026 0.000 2.395 44 N HA -0.001 4.769 4.740 0.050 0.000 0.175 44 N C -0.330 175.236 175.510 0.095 0.000 1.029 44 N CA 0.736 53.821 53.050 0.058 0.000 0.897 44 N CB 0.440 38.952 38.487 0.043 0.000 0.991 44 N HN 0.453 nan 8.380 nan 0.000 0.441 45 T N 0.819 115.420 114.554 0.079 0.000 2.749 45 T HA 0.387 4.767 4.350 0.050 0.000 0.295 45 T C 0.735 175.485 174.700 0.084 0.000 0.936 45 T CA -0.623 61.520 62.100 0.071 0.000 1.060 45 T CB 1.122 70.017 68.868 0.046 0.000 0.904 45 T HN 0.110 nan 8.240 nan 0.000 0.500 46 G N 2.939 111.790 108.800 0.084 0.000 2.432 46 G HA2 0.424 4.414 3.960 0.050 0.000 0.239 46 G HA3 0.424 4.414 3.960 0.050 0.000 0.239 46 G C -0.294 174.626 174.900 0.032 0.000 1.291 46 G CA -0.470 44.671 45.100 0.068 0.000 0.863 46 G HN 0.766 nan 8.290 nan 0.000 0.560 47 I N 1.900 122.473 120.570 0.007 0.000 2.362 47 I HA 0.298 4.497 4.170 0.050 0.000 0.289 47 I C -0.182 175.932 176.117 -0.004 0.000 0.994 47 I CA -0.463 60.843 61.300 0.010 0.000 1.158 47 I CB 1.729 39.743 38.000 0.024 0.000 1.315 47 I HN 0.217 nan 8.210 nan 0.000 0.451 48 I N 5.987 126.571 120.570 0.024 0.000 2.330 48 I HA 0.317 4.517 4.170 0.050 0.000 0.289 48 I C -0.637 175.517 176.117 0.061 0.000 1.001 48 I CA -0.355 60.979 61.300 0.056 0.000 1.193 48 I CB 1.221 39.285 38.000 0.107 0.000 1.345 48 I HN 0.529 nan 8.210 nan 0.000 0.461 49 C N 3.955 123.288 119.300 0.054 0.000 2.322 49 C HA 0.417 4.906 4.460 0.050 0.000 0.324 49 C C 0.697 175.732 174.990 0.075 0.000 1.284 49 C CA -0.684 58.368 59.018 0.057 0.000 1.606 49 C CB 0.851 28.615 27.740 0.039 0.000 2.251 49 C HN 0.661 nan 8.230 nan 0.000 0.502 50 T N 5.081 119.688 114.554 0.088 0.000 2.814 50 T HA 0.266 4.645 4.350 0.050 0.000 0.297 50 T C 0.387 175.145 174.700 0.096 0.000 0.956 50 T CA 0.022 62.183 62.100 0.103 0.000 1.123 50 T CB 0.031 68.966 68.868 0.112 0.000 0.902 50 T HN 0.370 nan 8.240 nan 0.000 0.528 51 I N 2.891 123.523 120.570 0.104 0.000 2.440 51 I HA 0.661 4.861 4.170 0.050 0.000 0.294 51 I C 0.981 177.180 176.117 0.136 0.000 0.995 51 I CA -0.065 61.294 61.300 0.099 0.000 1.306 51 I CB 0.883 38.932 38.000 0.080 0.000 1.407 51 I HN 0.825 nan 8.210 nan 0.000 0.501 52 G N 5.488 114.360 108.800 0.119 0.000 2.650 52 G HA2 0.404 4.393 3.960 0.050 0.000 0.310 52 G HA3 0.404 4.393 3.960 0.050 0.000 0.310 52 G C -2.667 172.302 174.900 0.116 0.000 1.270 52 G CA -0.331 44.862 45.100 0.154 0.000 0.810 52 G HN 0.257 nan 8.290 nan 0.000 0.493 53 P HA -0.062 nan 4.420 nan 0.000 0.217 53 P C 1.845 179.170 177.300 0.042 0.000 1.148 53 P CA 2.410 65.556 63.100 0.077 0.000 0.828 53 P CB 0.141 31.873 31.700 0.053 0.000 0.783 54 A N -0.915 121.927 122.820 0.037 0.000 2.167 54 A HA 0.004 4.354 4.320 0.050 0.000 0.214 54 A C 1.712 179.308 177.584 0.021 0.000 1.151 54 A CA 1.603 53.650 52.037 0.018 0.000 0.735 54 A CB -0.666 18.341 19.000 0.012 0.000 0.802 54 A HN 0.324 nan 8.150 nan 0.000 0.467 55 S N -2.625 113.095 115.700 0.033 0.000 2.911 55 S HA 0.253 4.753 4.470 0.050 0.000 0.261 55 S C 1.127 175.743 174.600 0.026 0.000 1.021 55 S CA -0.061 58.158 58.200 0.031 0.000 1.222 55 S CB -0.156 63.068 63.200 0.040 0.000 1.171 55 S HN 0.454 nan 8.310 nan 0.000 0.669 56 R N 2.688 123.201 120.500 0.020 0.000 2.119 56 R HA 0.095 4.465 4.340 0.050 0.000 0.222 56 R C 1.036 177.328 176.300 -0.013 0.000 1.088 56 R CA 1.052 57.149 56.100 -0.005 0.000 0.984 56 R CB -0.090 30.198 30.300 -0.020 0.000 0.884 56 R HN 0.569 nan 8.270 nan 0.000 0.447 57 S N -0.701 114.997 115.700 -0.003 0.000 2.573 57 S HA -0.018 4.482 4.470 0.050 0.000 0.277 57 S C 1.467 176.068 174.600 0.002 0.000 1.346 57 S CA -0.586 57.611 58.200 -0.004 0.000 1.034 57 S CB 1.568 64.769 63.200 0.000 0.000 0.879 57 S HN -0.024 nan 8.310 nan 0.000 0.528 58 V N 3.036 122.949 119.914 -0.001 0.000 2.332 58 V HA -0.136 4.014 4.120 0.050 0.000 0.248 58 V C 3.268 179.368 176.094 0.010 0.000 1.055 58 V CA 2.717 65.019 62.300 0.004 0.000 1.038 58 V CB -1.943 29.876 31.823 -0.006 0.000 0.651 58 V HN 1.048 nan 8.190 nan 0.000 0.450 59 E N -0.543 119.660 120.200 0.005 0.000 2.051 59 E HA -0.288 4.092 4.350 0.050 0.000 0.192 59 E C 2.153 178.768 176.600 0.025 0.000 0.991 59 E CA 2.137 58.542 56.400 0.009 0.000 0.799 59 E CB -1.257 28.445 29.700 0.003 0.000 0.748 59 E HN 0.671 nan 8.360 nan 0.000 0.449 60 T N 0.700 115.268 114.554 0.022 0.000 2.857 60 T HA 0.040 4.420 4.350 0.050 0.000 0.266 60 T C 2.147 176.871 174.700 0.040 0.000 1.048 60 T CA 1.017 63.134 62.100 0.028 0.000 1.139 60 T CB -0.252 68.628 68.868 0.020 0.000 0.874 60 T HN 0.319 nan 8.240 nan 0.000 0.455 61 L N 0.598 121.845 121.223 0.041 0.000 2.079 61 L HA -0.151 4.219 4.340 0.050 0.000 0.210 61 L C 2.628 179.552 176.870 0.090 0.000 1.081 61 L CA 1.454 56.325 54.840 0.052 0.000 0.752 61 L CB -0.446 41.640 42.059 0.046 0.000 0.896 61 L HN 0.244 nan 8.230 nan 0.000 0.433 62 K N -0.532 119.938 120.400 0.116 0.000 2.097 62 K HA -0.159 4.191 4.320 0.050 0.000 0.206 62 K C 2.043 178.764 176.600 0.201 0.000 1.049 62 K CA 1.005 57.430 56.287 0.231 0.000 0.933 62 K CB -0.042 32.553 32.500 0.159 0.000 0.717 62 K HN 0.243 nan 8.250 nan 0.000 0.442 63 E N 0.680 120.947 120.200 0.110 0.000 2.106 63 E HA -0.110 4.270 4.350 0.050 0.000 0.192 63 E C 1.962 178.585 176.600 0.037 0.000 0.984 63 E CA 1.114 57.558 56.400 0.073 0.000 0.806 63 E CB -0.092 29.639 29.700 0.052 0.000 0.750 63 E HN 0.356 nan 8.360 nan 0.000 0.458 64 M N 0.110 119.730 119.600 0.034 0.000 2.213 64 M HA -0.096 4.414 4.480 0.050 0.000 0.263 64 M C 2.270 178.554 176.300 -0.027 0.000 1.062 64 M CA 1.043 56.348 55.300 0.008 0.000 1.105 64 M CB -0.168 32.442 32.600 0.016 0.000 1.385 64 M HN 0.053 nan 8.290 nan 0.000 0.417 65 I N 0.035 120.591 120.570 -0.024 0.000 2.202 65 I HA -0.301 3.899 4.170 0.050 0.000 0.242 65 I C 2.153 178.161 176.117 -0.181 0.000 1.091 65 I CA 1.416 62.648 61.300 -0.114 0.000 1.368 65 I CB -0.409 37.516 38.000 -0.124 0.000 1.058 65 I HN 0.244 nan 8.210 nan 0.000 0.410 66 K N 0.311 120.625 120.400 -0.143 0.000 2.209 66 K HA -0.107 4.243 4.320 0.050 0.000 0.204 66 K C 2.147 178.674 176.600 -0.123 0.000 1.048 66 K CA 1.315 57.516 56.287 -0.143 0.000 0.940 66 K CB -0.121 32.358 32.500 -0.035 0.000 0.729 66 K HN 0.166 nan 8.250 nan 0.000 0.451 67 S N -0.991 114.653 115.700 -0.093 0.000 2.470 67 S HA 0.044 4.543 4.470 0.050 0.000 0.225 67 S C 1.243 175.747 174.600 -0.161 0.000 1.006 67 S CA 0.927 59.067 58.200 -0.100 0.000 0.934 67 S CB 0.647 63.825 63.200 -0.036 0.000 0.778 67 S HN 0.619 nan 8.310 nan 0.000 0.517 68 G N 0.701 109.416 108.800 -0.141 0.000 2.559 68 G HA2 -0.130 3.860 3.960 0.050 0.000 0.202 68 G HA3 -0.130 3.860 3.960 0.050 0.000 0.202 68 G C 0.065 174.913 174.900 -0.087 0.000 0.992 68 G CA -0.319 44.701 45.100 -0.133 0.000 0.764 68 G HN 0.353 nan 8.290 nan 0.000 0.525 69 M N 1.167 120.715 119.600 -0.087 0.000 2.252 69 M HA 0.309 4.819 4.480 0.050 0.000 0.348 69 M C 0.945 177.139 176.300 -0.176 0.000 1.334 69 M CA 1.074 56.319 55.300 -0.091 0.000 1.071 69 M CB 0.178 32.743 32.600 -0.058 0.000 1.763 69 M HN 0.244 nan 8.290 nan 0.000 0.452 70 N N 2.354 120.911 118.700 -0.239 0.000 2.382 70 N HA 0.195 4.965 4.740 0.050 0.000 0.200 70 N C -1.148 174.122 175.510 -0.400 0.000 1.122 70 N CA -0.268 52.456 53.050 -0.544 0.000 0.870 70 N CB 1.111 39.116 38.487 -0.803 0.000 1.176 70 N HN 0.384 nan 8.380 nan 0.000 0.474 71 V N 1.017 120.832 119.914 -0.164 0.000 2.577 71 V HA 0.682 4.832 4.120 0.050 0.000 0.303 71 V C -0.922 175.169 176.094 -0.004 0.000 1.042 71 V CA -1.181 61.096 62.300 -0.039 0.000 0.872 71 V CB 1.580 33.434 31.823 0.051 0.000 0.998 71 V HN 0.116 nan 8.190 nan 0.000 0.423 72 A N 4.931 127.749 122.820 -0.002 0.000 2.252 72 A HA 0.685 5.034 4.320 0.050 0.000 0.309 72 A C 0.079 177.665 177.584 0.002 0.000 1.285 72 A CA -0.442 51.603 52.037 0.012 0.000 0.900 72 A CB 0.280 19.289 19.000 0.015 0.000 1.157 72 A HN 0.846 nan 8.150 nan 0.000 0.536 73 R N 3.413 123.936 120.500 0.037 0.000 2.265 73 R HA 0.570 4.940 4.340 0.050 0.000 0.319 73 R C -1.476 174.859 176.300 0.057 0.000 1.006 73 R CA -0.420 55.694 56.100 0.023 0.000 0.880 73 R CB 0.469 30.854 30.300 0.142 0.000 1.077 73 R HN 0.710 nan 8.270 nan 0.000 0.454 74 L N 4.238 125.481 121.223 0.033 0.000 2.298 74 L HA 0.312 4.682 4.340 0.050 0.000 0.284 74 L C -0.287 176.689 176.870 0.176 0.000 1.013 74 L CA -0.966 53.951 54.840 0.130 0.000 0.824 74 L CB 1.492 43.671 42.059 0.200 0.000 1.221 74 L HN 0.582 nan 8.230 nan 0.000 0.418 75 N N 2.601 121.412 118.700 0.185 0.000 2.415 75 N HA 0.163 4.933 4.740 0.050 0.000 0.246 75 N C 0.016 175.641 175.510 0.192 0.000 1.078 75 N CA -0.186 52.981 53.050 0.194 0.000 0.942 75 N CB 0.479 39.073 38.487 0.179 0.000 1.140 75 N HN 0.309 nan 8.380 nan 0.000 0.501 76 F N 1.391 121.277 119.950 -0.106 0.000 2.693 76 F HA 0.159 4.717 4.527 0.052 0.000 0.303 76 F C 1.978 177.764 175.800 -0.023 0.000 1.143 76 F CA 0.001 57.958 58.000 -0.073 0.000 1.389 76 F CB -0.201 38.729 39.000 -0.117 0.000 1.060 76 F HN 0.459 nan 8.300 nan 0.000 0.535 77 S N -1.500 114.211 115.700 0.019 0.000 2.453 77 S HA -0.027 4.473 4.470 0.050 0.000 0.231 77 S C 0.446 174.735 174.600 -0.518 0.000 1.005 77 S CA 0.746 58.799 58.200 -0.245 0.000 0.949 77 S CB -0.189 62.803 63.200 -0.347 0.000 0.774 77 S HN 0.281 nan 8.310 nan 0.000 0.510 78 H N -0.866 118.246 119.070 0.071 0.000 2.946 78 H HA 0.541 5.127 4.556 0.050 0.000 0.365 78 H C 0.483 175.761 175.328 -0.083 0.000 1.197 78 H CA -0.139 55.897 56.048 -0.019 0.000 1.131 78 H CB 1.071 30.804 29.762 -0.047 0.000 1.849 78 H HN 0.295 nan 8.280 nan 0.000 0.555 79 G N 0.851 109.558 108.800 -0.154 0.000 2.755 79 G HA2 -0.153 3.837 3.960 0.050 0.000 0.686 79 G HA3 -0.153 3.837 3.960 0.050 0.000 0.686 79 G C 0.046 174.690 174.900 -0.427 0.000 1.427 79 G CA -0.253 44.524 45.100 -0.539 0.000 0.873 79 G HN 0.864 nan 8.290 nan 0.000 0.580 80 T N -2.058 112.251 114.554 -0.409 0.000 2.862 80 T HA 0.587 4.967 4.350 0.050 0.000 0.276 80 T C 1.352 175.927 174.700 -0.209 0.000 0.974 80 T CA 0.394 62.369 62.100 -0.208 0.000 0.966 80 T CB 1.326 70.124 68.868 -0.117 0.000 1.072 80 T HN 0.674 nan 8.240 nan 0.000 0.538 81 H N 0.237 119.119 119.070 -0.314 0.000 2.352 81 H HA -0.086 4.501 4.556 0.051 0.000 0.299 81 H C 2.757 177.981 175.328 -0.173 0.000 1.097 81 H CA 1.639 57.383 56.048 -0.506 0.000 1.311 81 H CB -0.154 29.293 29.762 -0.525 0.000 1.377 81 H HN 0.910 nan 8.280 nan 0.000 0.504 82 E N 1.402 121.647 120.200 0.075 0.000 2.077 82 E HA -0.233 4.147 4.350 0.050 0.000 0.193 82 E C 1.814 178.456 176.600 0.070 0.000 0.989 82 E CA 1.345 57.807 56.400 0.103 0.000 0.800 82 E CB -1.194 28.549 29.700 0.070 0.000 0.746 82 E HN 0.592 nan 8.360 nan 0.000 0.452 83 Y N 1.230 121.440 120.300 -0.150 0.000 2.053 83 Y HA -0.304 4.275 4.550 0.049 0.000 0.277 83 Y C 2.613 178.418 175.900 -0.158 0.000 1.159 83 Y CA 2.625 60.593 58.100 -0.219 0.000 1.125 83 Y CB -0.287 37.924 38.460 -0.416 0.000 0.969 83 Y HN 0.424 nan 8.280 nan 0.000 0.492 84 H N -0.427 118.664 119.070 0.034 0.000 2.387 84 H HA -0.084 4.503 4.556 0.052 0.000 0.299 84 H C 2.360 177.788 175.328 0.165 0.000 1.090 84 H CA 1.149 57.209 56.048 0.019 0.000 1.332 84 H CB -0.982 28.725 29.762 -0.091 0.000 1.386 84 H HN 0.528 nan 8.280 nan 0.000 0.516 85 A N 0.783 123.840 122.820 0.395 0.000 1.908 85 A HA -0.236 4.114 4.320 0.050 0.000 0.218 85 A C 2.537 180.200 177.584 0.131 0.000 1.181 85 A CA 2.136 54.383 52.037 0.351 0.000 0.627 85 A CB -0.691 18.532 19.000 0.373 0.000 0.818 85 A HN 0.416 nan 8.150 nan 0.000 0.445 86 E N -0.799 119.422 120.200 0.035 0.000 2.072 86 E HA -0.142 4.238 4.350 0.050 0.000 0.191 86 E C 2.253 178.808 176.600 -0.076 0.000 0.985 86 E CA 1.900 58.275 56.400 -0.042 0.000 0.801 86 E CB -0.990 28.649 29.700 -0.102 0.000 0.750 86 E HN 0.770 nan 8.360 nan 0.000 0.452 87 T N 0.878 115.348 114.554 -0.140 0.000 2.684 87 T HA -0.077 4.303 4.350 0.050 0.000 0.267 87 T C 1.941 176.639 174.700 -0.003 0.000 1.036 87 T CA 1.626 63.662 62.100 -0.106 0.000 1.148 87 T CB -0.416 68.387 68.868 -0.108 0.000 0.863 87 T HN 0.320 nan 8.240 nan 0.000 0.436 88 I N 0.750 121.352 120.570 0.054 0.000 2.194 88 I HA -0.228 3.972 4.170 0.050 0.000 0.246 88 I C 2.679 178.816 176.117 0.033 0.000 1.093 88 I CA 1.389 62.725 61.300 0.060 0.000 1.355 88 I CB -0.309 37.742 38.000 0.085 0.000 1.046 88 I HN 0.215 nan 8.210 nan 0.000 0.413 89 K N 0.810 121.226 120.400 0.027 0.000 2.026 89 K HA -0.203 4.147 4.320 0.050 0.000 0.208 89 K C 1.927 178.535 176.600 0.013 0.000 1.048 89 K CA 1.645 57.943 56.287 0.018 0.000 0.929 89 K CB -0.029 32.480 32.500 0.014 0.000 0.713 89 K HN 0.250 nan 8.250 nan 0.000 0.439 90 N N 0.514 119.215 118.700 0.001 0.000 2.166 90 N HA -0.135 4.635 4.740 0.050 0.000 0.186 90 N C 1.803 177.324 175.510 0.018 0.000 1.019 90 N CA 0.993 54.043 53.050 0.001 0.000 0.856 90 N CB -0.374 38.103 38.487 -0.018 0.000 0.993 90 N HN -0.009 nan 8.380 nan 0.000 0.426 91 V N 1.369 121.297 119.914 0.023 0.000 2.287 91 V HA -0.219 3.931 4.120 0.050 0.000 0.248 91 V C 2.287 178.413 176.094 0.053 0.000 1.053 91 V CA 1.619 63.941 62.300 0.037 0.000 1.027 91 V CB -0.380 31.463 31.823 0.034 0.000 0.646 91 V HN 0.270 nan 8.190 nan 0.000 0.447 92 R N -0.494 120.036 120.500 0.050 0.000 2.115 92 R HA -0.115 4.254 4.340 0.050 0.000 0.230 92 R C 2.393 178.735 176.300 0.070 0.000 1.111 92 R CA 1.793 57.933 56.100 0.066 0.000 0.976 92 R CB -0.591 29.739 30.300 0.050 0.000 0.870 92 R HN 0.525 nan 8.270 nan 0.000 0.445 93 T N 0.730 115.311 114.554 0.045 0.000 2.737 93 T HA -0.121 4.259 4.350 0.050 0.000 0.265 93 T C 1.964 176.685 174.700 0.034 0.000 1.038 93 T CA 1.392 63.510 62.100 0.030 0.000 1.144 93 T CB -0.273 68.601 68.868 0.010 0.000 0.866 93 T HN 0.365 nan 8.240 nan 0.000 0.434 94 A N 1.462 124.310 122.820 0.046 0.000 1.883 94 A HA -0.162 4.188 4.320 0.050 0.000 0.217 94 A C 2.566 180.247 177.584 0.163 0.000 1.186 94 A CA 2.281 54.359 52.037 0.068 0.000 0.624 94 A CB -1.392 17.662 19.000 0.091 0.000 0.822 94 A HN 0.484 nan 8.150 nan 0.000 0.444 95 T N 0.048 114.712 114.554 0.183 0.000 2.652 95 T HA -0.118 4.261 4.350 0.050 0.000 0.267 95 T C 1.740 176.672 174.700 0.387 0.000 1.039 95 T CA 1.566 63.817 62.100 0.252 0.000 1.153 95 T CB -0.289 68.676 68.868 0.161 0.000 0.863 95 T HN 0.446 nan 8.240 nan 0.000 0.428 96 E N 1.504 121.872 120.200 0.281 0.000 2.338 96 E HA -0.049 4.331 4.350 0.050 0.000 0.197 96 E C 2.477 179.166 176.600 0.149 0.000 1.007 96 E CA 0.790 57.342 56.400 0.253 0.000 0.849 96 E CB -0.587 29.185 29.700 0.119 0.000 0.774 96 E HN 0.666 nan 8.360 nan 0.000 0.506 97 S N -0.292 115.429 115.700 0.034 0.000 2.465 97 S HA -0.120 4.379 4.470 0.050 0.000 0.241 97 S C 1.437 175.882 174.600 -0.258 0.000 1.000 97 S CA 0.633 58.726 58.200 -0.178 0.000 0.964 97 S CB -0.453 62.535 63.200 -0.353 0.000 0.763 97 S HN 0.173 nan 8.310 nan 0.000 0.512 98 F N 1.004 121.044 119.950 0.150 0.000 2.695 98 F HA 0.586 5.144 4.527 0.051 0.000 0.303 98 F C 2.223 178.178 175.800 0.259 0.000 1.091 98 F CA -0.172 57.931 58.000 0.173 0.000 1.300 98 F CB -0.222 38.862 39.000 0.140 0.000 1.071 98 F HN 0.266 nan 8.300 nan 0.000 0.578 99 A N 0.077 123.102 122.820 0.341 0.000 2.067 99 A HA -0.154 4.196 4.320 0.050 0.000 0.219 99 A C 2.402 180.018 177.584 0.054 0.000 1.158 99 A CA 1.588 53.688 52.037 0.106 0.000 0.661 99 A CB -0.891 18.044 19.000 -0.108 0.000 0.801 99 A HN 0.370 nan 8.150 nan 0.000 0.452 100 S N -0.467 115.278 115.700 0.075 0.000 2.400 100 S HA -0.164 4.336 4.470 0.050 0.000 0.232 100 S C 0.592 175.230 174.600 0.063 0.000 1.025 100 S CA 1.340 59.566 58.200 0.043 0.000 0.993 100 S CB -0.267 62.952 63.200 0.033 0.000 0.808 100 S HN 0.431 nan 8.310 nan 0.000 0.478 101 D N 1.725 122.196 120.400 0.119 0.000 2.464 101 D HA 0.450 5.119 4.640 0.050 0.000 0.243 101 D C -2.120 174.293 176.300 0.187 0.000 1.104 101 D CA -2.603 51.476 54.000 0.131 0.000 0.883 101 D CB 1.805 42.684 40.800 0.131 0.000 1.050 101 D HN 0.023 nan 8.370 nan 0.000 0.524 102 P HA -0.047 nan 4.420 nan 0.000 0.218 102 P C 1.638 179.205 177.300 0.444 0.000 1.148 102 P CA 0.677 63.925 63.100 0.248 0.000 0.822 102 P CB 0.429 32.192 31.700 0.104 0.000 0.784 103 I N -1.594 119.200 120.570 0.374 0.000 2.493 103 I HA -0.165 4.034 4.170 0.050 0.000 0.254 103 I C 1.851 178.040 176.117 0.121 0.000 1.160 103 I CA 1.286 62.728 61.300 0.236 0.000 1.445 103 I CB -0.244 37.849 38.000 0.156 0.000 1.086 103 I HN -0.075 nan 8.210 nan 0.000 0.433 104 L N -1.329 119.991 121.223 0.162 0.000 2.664 104 L HA 0.108 4.477 4.340 0.050 0.000 0.233 104 L C 0.416 177.368 176.870 0.137 0.000 1.113 104 L CA -0.404 54.503 54.840 0.112 0.000 0.896 104 L CB 0.006 42.131 42.059 0.110 0.000 1.163 104 L HN 0.121 nan 8.230 nan 0.000 0.497 105 Y N 2.259 122.614 120.300 0.093 0.000 2.511 105 Y HA 0.174 4.754 4.550 0.050 0.000 0.332 105 Y C 0.236 176.137 175.900 0.002 0.000 1.177 105 Y CA -0.162 57.988 58.100 0.084 0.000 1.422 105 Y CB 0.402 38.936 38.460 0.124 0.000 1.271 105 Y HN -0.020 nan 8.280 nan 0.000 0.550 106 R N 7.628 127.754 120.500 -0.623 0.000 2.337 106 R HA 0.343 4.713 4.340 0.050 0.000 0.319 106 R C -2.622 173.238 176.300 -0.734 0.000 0.954 106 R CA -1.953 53.817 56.100 -0.550 0.000 0.840 106 R CB 1.090 31.147 30.300 -0.404 0.000 1.164 106 R HN 0.514 nan 8.270 nan 0.000 0.472 107 P HA -0.031 nan 4.420 nan 0.000 0.267 107 P C -0.813 176.482 177.300 -0.008 0.000 1.201 107 P CA -0.060 62.925 63.100 -0.193 0.000 0.775 107 P CB 0.694 32.396 31.700 0.003 0.000 0.854 108 V N 1.774 121.696 119.914 0.012 0.000 2.623 108 V HA 0.605 4.755 4.120 0.050 0.000 0.304 108 V C 0.099 176.237 176.094 0.073 0.000 1.054 108 V CA -0.778 61.528 62.300 0.010 0.000 0.882 108 V CB 1.713 33.511 31.823 -0.041 0.000 1.002 108 V HN 0.678 nan 8.190 nan 0.000 0.424 109 A N 4.376 127.252 122.820 0.093 0.000 2.279 109 A HA 0.894 5.244 4.320 0.050 0.000 0.303 109 A C -0.619 176.980 177.584 0.024 0.000 1.108 109 A CA -0.526 51.563 52.037 0.088 0.000 0.830 109 A CB 1.379 20.463 19.000 0.141 0.000 1.106 109 A HN 0.731 nan 8.150 nan 0.000 0.493 110 V N 0.674 120.586 119.914 -0.003 0.000 2.448 110 V HA 0.655 4.805 4.120 0.050 0.000 0.295 110 V C 0.270 176.288 176.094 -0.127 0.000 1.025 110 V CA -0.213 62.061 62.300 -0.043 0.000 0.859 110 V CB 1.206 33.014 31.823 -0.025 0.000 0.988 110 V HN 1.200 nan 8.190 nan 0.000 0.431 111 A N 5.175 127.865 122.820 -0.217 0.000 2.331 111 A HA 0.857 5.207 4.320 0.050 0.000 0.320 111 A C -0.962 176.341 177.584 -0.469 0.000 1.138 111 A CA -0.547 51.189 52.037 -0.502 0.000 0.790 111 A CB 1.284 19.712 19.000 -0.954 0.000 1.206 111 A HN 0.927 nan 8.150 nan 0.000 0.470 112 L N 2.590 123.514 121.223 -0.498 0.000 2.280 112 L HA 0.462 4.832 4.340 0.050 0.000 0.287 112 L C -1.001 175.616 176.870 -0.421 0.000 1.023 112 L CA -0.503 54.064 54.840 -0.455 0.000 0.819 112 L CB 1.006 42.751 42.059 -0.524 0.000 1.212 112 L HN 0.707 nan 8.230 nan 0.000 0.420 113 D N 3.963 124.215 120.400 -0.246 0.000 2.349 113 D HA 0.198 4.867 4.640 0.050 0.000 0.232 113 D C -0.288 176.008 176.300 -0.007 0.000 1.071 113 D CA -0.154 53.820 54.000 -0.044 0.000 0.832 113 D CB 1.610 42.475 40.800 0.109 0.000 1.086 113 D HN 0.615 nan 8.370 nan 0.000 0.504 114 T N 0.871 115.422 114.554 -0.005 0.000 2.904 114 T HA 0.169 4.549 4.350 0.050 0.000 0.290 114 T C 1.270 176.030 174.700 0.100 0.000 1.018 114 T CA -0.541 61.574 62.100 0.025 0.000 1.075 114 T CB 2.106 70.981 68.868 0.012 0.000 0.986 114 T HN 0.414 nan 8.240 nan 0.000 0.523 115 K N 1.857 122.330 120.400 0.122 0.000 2.001 115 K HA 0.129 4.479 4.320 0.050 0.000 0.208 115 K C 1.325 178.021 176.600 0.161 0.000 1.048 115 K CA 1.247 57.604 56.287 0.117 0.000 0.932 115 K CB -1.150 31.401 32.500 0.084 0.000 0.715 115 K HN 1.123 nan 8.250 nan 0.000 0.437 116 G N 0.229 109.108 108.800 0.132 0.000 2.697 116 G HA2 -0.221 3.768 3.960 0.050 0.000 0.240 116 G HA3 -0.221 3.768 3.960 0.050 0.000 0.240 116 G C -2.347 172.584 174.900 0.051 0.000 1.346 116 G CA -0.174 45.014 45.100 0.147 0.000 0.887 116 G HN 0.273 nan 8.290 nan 0.000 0.569 117 P HA 0.216 nan 4.420 nan 0.000 0.237 117 P C 0.285 177.303 177.300 -0.470 0.000 1.701 117 P CA 0.447 63.398 63.100 -0.248 0.000 0.955 117 P CB -0.249 31.281 31.700 -0.283 0.000 1.937 118 E N 0.652 120.687 120.200 -0.275 0.000 2.371 118 E HA 0.347 4.727 4.350 0.050 0.000 0.257 118 E C 0.128 176.594 176.600 -0.223 0.000 1.134 118 E CA -0.510 55.738 56.400 -0.254 0.000 0.919 118 E CB 0.829 30.496 29.700 -0.056 0.000 1.025 118 E HN 0.227 nan 8.360 nan 0.000 0.438 119 I N 2.196 122.663 120.570 -0.171 0.000 2.468 119 I HA 0.303 4.503 4.170 0.050 0.000 0.285 119 I C -0.546 175.561 176.117 -0.017 0.000 1.039 119 I CA -0.785 60.453 61.300 -0.103 0.000 1.074 119 I CB 1.068 38.985 38.000 -0.138 0.000 1.228 119 I HN 0.188 nan 8.210 nan 0.000 0.436 120 R N 3.240 123.749 120.500 0.015 0.000 2.711 120 R HA 0.545 4.915 4.340 0.050 0.000 0.284 120 R C 0.039 176.366 176.300 0.045 0.000 0.968 120 R CA -0.732 55.391 56.100 0.039 0.000 0.924 120 R CB 1.821 32.148 30.300 0.045 0.000 1.162 120 R HN 0.709 nan 8.270 nan 0.000 0.465 161 Y N 1.548 121.839 120.300 -0.014 0.000 2.404 161 Y HA 0.443 5.024 4.550 0.051 0.000 0.344 161 Y C 1.675 177.566 175.900 -0.015 0.000 0.970 161 Y CA 0.050 58.139 58.100 -0.019 0.000 1.180 161 Y CB 1.001 39.446 38.460 -0.025 0.000 1.138 161 Y HN 0.066 nan 8.280 nan 0.000 0.510 162 K N 3.438 123.785 120.400 -0.088 0.000 1.969 162 K HA -0.297 4.052 4.320 0.050 0.000 0.223 162 K C 1.097 177.457 176.600 -0.401 0.000 1.048 162 K CA 2.153 58.324 56.287 -0.194 0.000 0.983 162 K CB -1.238 31.214 32.500 -0.081 0.000 0.738 162 K HN 0.887 nan 8.250 nan 0.000 0.446 163 N N 0.998 119.362 118.700 -0.558 0.000 2.466 163 N HA 0.164 4.934 4.740 0.050 0.000 0.211 163 N C 1.449 176.578 175.510 -0.635 0.000 1.256 163 N CA 1.068 53.839 53.050 -0.465 0.000 0.840 163 N CB -1.067 37.262 38.487 -0.263 0.000 1.079 163 N HN 0.565 nan 8.380 nan 0.000 0.466 164 I N -0.132 119.915 120.570 -0.871 0.000 2.091 164 I HA -0.374 3.826 4.170 0.050 0.000 0.240 164 I C 2.520 178.525 176.117 -0.187 0.000 1.046 164 I CA 2.273 63.283 61.300 -0.483 0.000 1.306 164 I CB -1.606 36.278 38.000 -0.193 0.000 1.018 164 I HN 0.601 nan 8.210 nan 0.000 0.404 165 C N 0.665 119.871 119.300 -0.157 0.000 2.485 165 C HA 0.222 4.712 4.460 0.050 0.000 0.283 165 C C 2.914 177.860 174.990 -0.074 0.000 1.478 165 C CA 1.334 60.300 59.018 -0.086 0.000 1.741 165 C CB -2.010 25.686 27.740 -0.073 0.000 1.675 165 C HN 0.867 nan 8.230 nan 0.000 0.573 166 K N -0.858 119.482 120.400 -0.100 0.000 2.358 166 K HA 0.590 4.940 4.320 0.050 0.000 0.197 166 K C 1.141 177.723 176.600 -0.030 0.000 1.025 166 K CA 1.104 57.352 56.287 -0.064 0.000 1.104 166 K CB -0.568 31.886 32.500 -0.077 0.000 0.855 166 K HN 0.471 nan 8.250 nan 0.000 0.531 167 V N -1.327 118.578 119.914 -0.014 0.000 3.485 167 V HA 0.648 4.798 4.120 0.050 0.000 0.280 167 V C 1.263 177.379 176.094 0.037 0.000 1.495 167 V CA 0.612 62.934 62.300 0.036 0.000 1.018 167 V CB -0.003 31.886 31.823 0.109 0.000 0.818 167 V HN 0.334 nan 8.190 nan 0.000 0.436 174 I N 2.650 122.998 120.570 -0.370 0.000 2.499 174 I HA 0.602 4.802 4.170 0.050 0.000 0.288 174 I C -1.056 174.811 176.117 -0.417 0.000 1.048 174 I CA -1.281 59.868 61.300 -0.252 0.000 1.062 174 I CB 1.884 39.819 38.000 -0.107 0.000 1.238 174 I HN 0.731 nan 8.210 nan 0.000 0.426 175 Y N 4.762 125.079 120.300 0.028 0.000 2.409 175 Y HA 0.700 5.280 4.550 0.051 0.000 0.339 175 Y C -0.198 175.721 175.900 0.031 0.000 1.033 175 Y CA -0.968 57.149 58.100 0.029 0.000 1.094 175 Y CB 2.117 40.596 38.460 0.032 0.000 1.210 175 Y HN 0.128 nan 8.280 nan 0.000 0.456 176 V N 2.209 122.231 119.914 0.180 0.000 2.686 176 V HA 0.346 4.495 4.120 0.050 0.000 0.306 176 V C -1.044 175.116 176.094 0.111 0.000 1.065 176 V CA -1.068 61.302 62.300 0.117 0.000 0.894 176 V CB 1.666 33.531 31.823 0.071 0.000 1.004 176 V HN 0.861 nan 8.190 nan 0.000 0.424 177 D N 4.193 124.651 120.400 0.097 0.000 3.916 177 D HA -0.150 4.520 4.640 0.050 0.000 0.250 177 D C 0.300 176.648 176.300 0.080 0.000 1.058 177 D CA 1.245 55.294 54.000 0.082 0.000 1.130 177 D CB -0.878 39.962 40.800 0.067 0.000 0.913 177 D HN 1.031 nan 8.370 nan 0.000 0.418 178 D N 1.647 122.093 120.400 0.076 0.000 2.811 178 D HA -0.167 4.503 4.640 0.050 0.000 0.231 178 D C 1.174 177.500 176.300 0.042 0.000 1.157 178 D CA 2.970 57.003 54.000 0.054 0.000 0.716 178 D CB -1.256 39.571 40.800 0.046 0.000 1.077 178 D HN 1.507 nan 8.370 nan 0.000 0.428 179 G N -1.209 107.634 108.800 0.073 0.000 2.212 179 G HA2 -0.367 3.623 3.960 0.050 0.000 0.267 179 G HA3 -0.367 3.623 3.960 0.050 0.000 0.267 179 G C 1.222 176.194 174.900 0.121 0.000 1.002 179 G CA 0.758 45.905 45.100 0.077 0.000 0.729 179 G HN 0.568 nan 8.290 nan 0.000 0.517 180 L N -0.771 120.514 121.223 0.104 0.000 2.072 180 L HA 0.246 4.615 4.340 0.050 0.000 0.205 180 L C 1.765 178.703 176.870 0.113 0.000 1.079 180 L CA 0.766 55.660 54.840 0.089 0.000 0.752 180 L CB -0.088 42.008 42.059 0.062 0.000 0.906 180 L HN 0.284 nan 8.230 nan 0.000 0.436 181 I N -0.399 120.243 120.570 0.119 0.000 2.342 181 I HA 0.085 4.285 4.170 0.050 0.000 0.291 181 I C 0.210 176.398 176.117 0.118 0.000 1.010 181 I CA 0.110 61.467 61.300 0.096 0.000 1.308 181 I CB 1.542 39.580 38.000 0.063 0.000 1.400 181 I HN -0.023 nan 8.210 nan 0.000 0.488 182 S N 7.118 122.854 115.700 0.061 0.000 2.532 182 S HA 0.829 5.328 4.470 0.050 0.000 0.301 182 S C -0.819 173.702 174.600 -0.131 0.000 1.083 182 S CA -0.553 57.606 58.200 -0.069 0.000 1.025 182 S CB 1.017 64.225 63.200 0.013 0.000 1.056 182 S HN 0.451 nan 8.310 nan 0.000 0.494 183 L N 2.886 123.959 121.223 -0.249 0.000 2.445 183 L HA 0.573 4.943 4.340 0.050 0.000 0.262 183 L C -0.691 176.073 176.870 -0.177 0.000 0.974 183 L CA -0.626 54.118 54.840 -0.159 0.000 0.822 183 L CB 2.339 44.330 42.059 -0.113 0.000 1.339 183 L HN 0.607 nan 8.230 nan 0.000 0.409 184 Q N 1.283 121.020 119.800 -0.106 0.000 2.356 184 Q HA 0.614 4.984 4.340 0.050 0.000 0.270 184 Q C -1.204 174.763 176.000 -0.055 0.000 1.058 184 Q CA -0.624 55.129 55.803 -0.084 0.000 0.802 184 Q CB 2.938 31.640 28.738 -0.061 0.000 1.303 184 Q HN 0.463 nan 8.270 nan 0.000 0.444 197 V N 1.906 121.808 119.914 -0.020 0.000 2.390 197 V HA 0.395 4.545 4.120 0.050 0.000 0.260 197 V C 0.903 176.989 176.094 -0.014 0.000 1.043 197 V CA 1.439 63.728 62.300 -0.019 0.000 1.047 197 V CB -0.320 31.498 31.823 -0.008 0.000 1.066 197 V HN 0.833 nan 8.190 nan 0.000 0.481 198 E N 3.000 123.187 120.200 -0.020 0.000 2.033 198 E HA -0.021 4.359 4.350 0.050 0.000 0.189 198 E C 0.714 177.319 176.600 0.009 0.000 0.979 198 E CA 1.247 57.643 56.400 -0.007 0.000 0.802 198 E CB 0.296 29.988 29.700 -0.014 0.000 0.763 198 E HN 0.951 nan 8.360 nan 0.000 0.449 199 N N -1.006 117.704 118.700 0.016 0.000 2.593 199 N HA 0.502 5.272 4.740 0.050 0.000 0.304 199 N C -0.076 175.450 175.510 0.026 0.000 1.296 199 N CA 0.076 53.146 53.050 0.034 0.000 0.950 199 N CB 1.575 40.102 38.487 0.066 0.000 1.127 199 N HN 0.154 nan 8.380 nan 0.000 0.587 200 G N -2.425 106.395 108.800 0.034 0.000 2.367 200 G HA2 0.494 4.484 3.960 0.050 0.000 0.272 200 G HA3 0.494 4.484 3.960 0.050 0.000 0.272 200 G C -0.848 174.070 174.900 0.029 0.000 1.271 200 G CA -0.012 45.104 45.100 0.028 0.000 0.893 200 G HN 0.991 nan 8.290 nan 0.000 0.485 201 G N -2.007 106.807 108.800 0.023 0.000 2.270 201 G HA2 0.568 4.558 3.960 0.050 0.000 0.268 201 G HA3 0.568 4.558 3.960 0.050 0.000 0.268 201 G C 0.226 175.138 174.900 0.020 0.000 1.312 201 G CA 0.760 45.873 45.100 0.022 0.000 1.050 201 G HN 2.330 nan 8.290 nan 0.000 0.474 202 S N -0.445 115.267 115.700 0.020 0.000 2.455 202 S HA 0.632 5.132 4.470 0.050 0.000 0.278 202 S C 0.093 174.705 174.600 0.020 0.000 1.216 202 S CA 0.137 58.347 58.200 0.017 0.000 1.055 202 S CB 0.604 63.813 63.200 0.015 0.000 0.939 202 S HN 1.717 nan 8.310 nan 0.000 0.494 203 L N 4.388 125.622 121.223 0.019 0.000 2.350 203 L HA 0.812 5.182 4.340 0.050 0.000 0.275 203 L C 0.583 177.464 176.870 0.018 0.000 1.099 203 L CA 0.073 54.926 54.840 0.021 0.000 0.808 203 L CB 1.207 43.278 42.059 0.020 0.000 1.149 203 L HN 0.626 nan 8.230 nan 0.000 0.442 204 G N 1.967 110.779 108.800 0.021 0.000 3.075 204 G HA2 0.516 4.506 3.960 0.050 0.000 0.253 204 G HA3 0.516 4.506 3.960 0.050 0.000 0.253 204 G C -1.155 173.755 174.900 0.017 0.000 1.353 204 G CA -0.630 44.480 45.100 0.016 0.000 1.051 204 G HN 0.621 nan 8.290 nan 0.000 0.553 205 S N 0.012 115.718 115.700 0.011 0.000 2.537 205 S HA 0.464 4.964 4.470 0.050 0.000 0.275 205 S C 0.782 175.397 174.600 0.025 0.000 1.272 205 S CA 0.450 58.657 58.200 0.012 0.000 1.050 205 S CB 1.056 64.256 63.200 -0.001 0.000 0.961 205 S HN 1.588 nan 8.310 nan 0.000 0.496 206 K N 0.124 120.544 120.400 0.033 0.000 3.213 206 K HA -0.184 4.166 4.320 0.050 0.000 0.266 206 K C 0.031 176.674 176.600 0.071 0.000 0.911 206 K CA 1.485 57.803 56.287 0.051 0.000 0.684 206 K CB -2.585 29.951 32.500 0.059 0.000 1.402 206 K HN 0.464 nan 8.250 nan 0.000 0.465 207 K N -0.945 119.492 120.400 0.061 0.000 2.138 207 K HA 0.615 4.964 4.320 0.050 0.000 0.251 207 K C 1.267 177.913 176.600 0.077 0.000 1.015 207 K CA -0.197 56.133 56.287 0.072 0.000 0.917 207 K CB 1.620 34.156 32.500 0.060 0.000 1.021 207 K HN 1.122 nan 8.250 nan 0.000 0.485 208 G N -0.069 108.784 108.800 0.088 0.000 2.390 208 G HA2 0.468 4.458 3.960 0.050 0.000 0.270 208 G HA3 0.468 4.458 3.960 0.050 0.000 0.270 208 G C -0.677 174.271 174.900 0.081 0.000 1.211 208 G CA -0.420 44.730 45.100 0.084 0.000 0.842 208 G HN 0.439 nan 8.290 nan 0.000 0.519 209 V N 2.311 122.261 119.914 0.060 0.000 2.628 209 V HA 0.434 4.584 4.120 0.050 0.000 0.306 209 V C -0.514 175.617 176.094 0.062 0.000 1.045 209 V CA -1.059 61.282 62.300 0.069 0.000 0.905 209 V CB 2.107 33.962 31.823 0.053 0.000 0.997 209 V HN 0.772 nan 8.190 nan 0.000 0.436 210 N N 3.084 121.857 118.700 0.122 0.000 2.258 210 N HA 0.676 5.446 4.740 0.050 0.000 0.299 210 N C -1.129 174.479 175.510 0.163 0.000 1.047 210 N CA -0.565 52.560 53.050 0.126 0.000 0.814 210 N CB 2.118 40.698 38.487 0.154 0.000 1.413 210 N HN 0.569 nan 8.380 nan 0.000 0.478 211 L N 2.391 123.674 121.223 0.101 0.000 2.506 211 L HA 0.469 4.838 4.340 0.050 0.000 0.247 211 L C -2.341 174.593 176.870 0.107 0.000 1.141 211 L CA -1.707 53.196 54.840 0.105 0.000 0.973 211 L CB 0.583 42.687 42.059 0.076 0.000 1.319 211 L HN 0.243 nan 8.230 nan 0.000 0.455 212 P HA 0.068 nan 4.420 nan 0.000 0.266 212 P C 1.090 178.436 177.300 0.076 0.000 1.195 212 P CA 0.802 63.973 63.100 0.119 0.000 0.768 212 P CB 1.002 32.803 31.700 0.169 0.000 0.838 213 G N 1.691 110.513 108.800 0.036 0.000 2.328 213 G HA2 -0.270 3.720 3.960 0.050 0.000 0.256 213 G HA3 -0.270 3.720 3.960 0.050 0.000 0.256 213 G C 0.449 175.360 174.900 0.018 0.000 1.014 213 G CA 0.154 45.258 45.100 0.007 0.000 0.620 213 G HN 0.884 nan 8.290 nan 0.000 0.530 214 A N 0.449 123.292 122.820 0.038 0.000 2.366 214 A HA 0.799 5.149 4.320 0.050 0.000 0.272 214 A C 0.748 178.360 177.584 0.046 0.000 1.135 214 A CA 0.963 53.028 52.037 0.046 0.000 0.804 214 A CB 0.857 19.897 19.000 0.065 0.000 1.064 214 A HN 1.996 nan 8.150 nan 0.000 0.499 215 A N 3.423 126.271 122.820 0.048 0.000 2.915 215 A HA 0.475 4.825 4.320 0.050 0.000 0.292 215 A C 0.151 177.774 177.584 0.066 0.000 1.632 215 A CA -0.267 51.798 52.037 0.046 0.000 1.337 215 A CB -0.804 18.221 19.000 0.041 0.000 1.111 215 A HN 0.836 nan 8.150 nan 0.000 0.569 216 V N 2.232 122.166 119.914 0.034 0.000 2.450 216 V HA 0.234 4.384 4.120 0.050 0.000 0.281 216 V C 1.255 177.355 176.094 0.009 0.000 1.019 216 V CA 1.268 63.573 62.300 0.008 0.000 1.062 216 V CB 0.467 32.147 31.823 -0.238 0.000 0.979 216 V HN 0.872 nan 8.190 nan 0.000 0.477 217 D N 5.637 126.115 120.400 0.129 0.000 2.460 217 D HA 0.427 5.097 4.640 0.050 0.000 0.229 217 D C 0.527 176.870 176.300 0.072 0.000 1.170 217 D CA -0.236 53.819 54.000 0.091 0.000 0.827 217 D CB -0.029 40.835 40.800 0.106 0.000 0.973 217 D HN 0.534 nan 8.370 nan 0.000 0.496 218 L N 0.402 121.625 121.223 -0.001 0.000 2.479 218 L HA 0.326 4.696 4.340 0.050 0.000 0.270 218 L C -1.489 175.373 176.870 -0.013 0.000 1.236 218 L CA -1.437 53.390 54.840 -0.021 0.000 0.823 218 L CB 0.324 42.294 42.059 -0.149 0.000 1.098 218 L HN 0.186 nan 8.230 nan 0.000 0.500 219 P HA 0.126 nan 4.420 nan 0.000 0.280 219 P C -0.137 177.167 177.300 0.007 0.000 1.244 219 P CA -0.419 62.688 63.100 0.011 0.000 0.784 219 P CB 1.475 33.188 31.700 0.021 0.000 0.913 220 A N 3.737 126.568 122.820 0.018 0.000 1.908 220 A HA -0.039 4.311 4.320 0.050 0.000 0.218 220 A C 0.936 178.544 177.584 0.039 0.000 1.181 220 A CA 1.459 53.514 52.037 0.031 0.000 0.627 220 A CB -0.634 18.385 19.000 0.031 0.000 0.818 220 A HN 0.448 nan 8.150 nan 0.000 0.445 221 V N 1.109 121.043 119.914 0.034 0.000 2.380 221 V HA 0.401 4.550 4.120 0.050 0.000 0.286 221 V C 0.258 176.373 176.094 0.036 0.000 1.015 221 V CA -0.228 62.095 62.300 0.038 0.000 0.834 221 V CB 0.882 32.727 31.823 0.037 0.000 1.009 221 V HN 0.566 nan 8.190 nan 0.000 0.428 222 S N 2.925 118.648 115.700 0.038 0.000 2.671 222 S HA 0.286 4.785 4.470 0.050 0.000 0.272 222 S C 1.119 175.746 174.600 0.044 0.000 1.174 222 S CA 0.117 58.339 58.200 0.037 0.000 1.004 222 S CB 1.478 64.698 63.200 0.033 0.000 1.077 222 S HN 0.513 nan 8.310 nan 0.000 0.553 223 E N 0.372 120.598 120.200 0.042 0.000 2.047 223 E HA -0.124 4.256 4.350 0.050 0.000 0.191 223 E C 2.021 178.657 176.600 0.061 0.000 0.987 223 E CA 1.423 57.851 56.400 0.046 0.000 0.799 223 E CB -0.823 28.898 29.700 0.036 0.000 0.752 223 E HN 0.775 nan 8.360 nan 0.000 0.449 224 K N 0.634 121.072 120.400 0.063 0.000 2.074 224 K HA -0.259 4.090 4.320 0.050 0.000 0.209 224 K C 1.845 178.516 176.600 0.120 0.000 1.048 224 K CA 2.034 58.375 56.287 0.090 0.000 0.926 224 K CB -0.272 32.278 32.500 0.084 0.000 0.713 224 K HN 0.136 nan 8.250 nan 0.000 0.444 225 D N 0.810 121.264 120.400 0.090 0.000 2.104 225 D HA -0.169 4.501 4.640 0.050 0.000 0.194 225 D C 1.997 178.341 176.300 0.074 0.000 0.994 225 D CA 1.286 55.333 54.000 0.078 0.000 0.830 225 D CB -0.222 40.613 40.800 0.057 0.000 0.959 225 D HN 0.310 nan 8.370 nan 0.000 0.452 226 I N 0.944 121.557 120.570 0.072 0.000 2.163 226 I HA -0.285 3.914 4.170 0.050 0.000 0.243 226 I C 2.399 178.578 176.117 0.103 0.000 1.085 226 I CA 1.068 62.410 61.300 0.071 0.000 1.347 226 I CB -0.130 37.907 38.000 0.061 0.000 1.044 226 I HN -0.039 nan 8.210 nan 0.000 0.408 227 Q N 0.262 120.142 119.800 0.135 0.000 2.167 227 Q HA -0.187 4.183 4.340 0.050 0.000 0.202 227 Q C 1.735 177.930 176.000 0.325 0.000 0.970 227 Q CA 1.347 57.276 55.803 0.210 0.000 0.855 227 Q CB -0.441 28.401 28.738 0.173 0.000 0.911 227 Q HN 0.535 nan 8.270 nan 0.000 0.438 228 D N 0.271 120.825 120.400 0.257 0.000 2.123 228 D HA -0.053 4.617 4.640 0.050 0.000 0.200 228 D C 2.169 178.483 176.300 0.024 0.000 0.976 228 D CA 0.547 54.649 54.000 0.169 0.000 0.831 228 D CB -0.153 40.723 40.800 0.126 0.000 0.974 228 D HN 0.177 nan 8.370 nan 0.000 0.469 229 L N 0.735 121.964 121.223 0.010 0.000 2.017 229 L HA -0.178 4.192 4.340 0.050 0.000 0.208 229 L C 2.372 179.255 176.870 0.022 0.000 1.073 229 L CA 1.020 55.846 54.840 -0.024 0.000 0.745 229 L CB -0.343 41.711 42.059 -0.008 0.000 0.894 229 L HN -0.081 nan 8.230 nan 0.000 0.432 230 K N -0.066 120.384 120.400 0.083 0.000 2.020 230 K HA -0.237 4.113 4.320 0.050 0.000 0.212 230 K C 2.043 178.710 176.600 0.112 0.000 1.050 230 K CA 1.710 58.055 56.287 0.097 0.000 0.929 230 K CB -0.997 31.584 32.500 0.134 0.000 0.714 230 K HN 0.182 nan 8.250 nan 0.000 0.443 231 F N 1.594 121.558 119.950 0.023 0.000 2.192 231 F HA -0.188 4.368 4.527 0.049 0.000 0.301 231 F C 2.054 177.810 175.800 -0.073 0.000 1.079 231 F CA 1.848 59.838 58.000 -0.017 0.000 1.303 231 F CB -0.559 38.333 39.000 -0.180 0.000 1.024 231 F HN 0.108 nan 8.300 nan 0.000 0.494 232 G N 0.029 108.802 108.800 -0.045 0.000 2.446 232 G HA2 -0.236 3.754 3.960 0.050 0.000 0.217 232 G HA3 -0.236 3.754 3.960 0.050 0.000 0.217 232 G C 1.714 176.514 174.900 -0.167 0.000 1.168 232 G CA 1.331 46.335 45.100 -0.160 0.000 0.771 232 G HN 0.340 nan 8.290 nan 0.000 0.551 233 V N 1.008 120.860 119.914 -0.103 0.000 2.287 233 V HA -0.224 3.926 4.120 0.050 0.000 0.248 233 V C 2.655 178.683 176.094 -0.111 0.000 1.053 233 V CA 2.360 64.612 62.300 -0.081 0.000 1.027 233 V CB -0.797 31.004 31.823 -0.037 0.000 0.646 233 V HN 0.489 nan 8.190 nan 0.000 0.447 234 E N -0.121 119.998 120.200 -0.136 0.000 2.114 234 E HA -0.271 4.109 4.350 0.050 0.000 0.199 234 E C 2.200 178.662 176.600 -0.231 0.000 1.008 234 E CA 1.417 57.719 56.400 -0.163 0.000 0.810 234 E CB -0.190 29.402 29.700 -0.179 0.000 0.739 234 E HN 0.567 nan 8.360 nan 0.000 0.456 235 Q N 0.241 119.824 119.800 -0.361 0.000 2.444 235 Q HA -0.057 4.313 4.340 0.050 0.000 0.206 235 Q C -0.048 175.844 176.000 -0.179 0.000 0.948 235 Q CA 0.458 56.057 55.803 -0.339 0.000 0.946 235 Q CB 0.375 28.800 28.738 -0.522 0.000 1.027 235 Q HN 0.208 nan 8.270 nan 0.000 0.513 236 D N -0.094 120.223 120.400 -0.139 0.000 2.835 236 D HA -0.140 4.530 4.640 0.050 0.000 0.230 236 D C -0.211 176.046 176.300 -0.071 0.000 1.130 236 D CA 0.630 54.581 54.000 -0.082 0.000 0.738 236 D CB -1.381 39.385 40.800 -0.056 0.000 1.090 236 D HN 0.165 nan 8.370 nan 0.000 0.433 237 V N -2.781 117.075 119.914 -0.097 0.000 3.096 237 V HA 0.264 4.414 4.120 0.050 0.000 0.306 237 V C 1.401 177.457 176.094 -0.064 0.000 1.088 237 V CA 0.486 62.733 62.300 -0.089 0.000 1.129 237 V CB 1.214 32.957 31.823 -0.133 0.000 1.014 237 V HN 0.050 nan 8.190 nan 0.000 0.486 238 D N 2.540 122.909 120.400 -0.052 0.000 2.327 238 D HA 0.178 4.848 4.640 0.050 0.000 0.205 238 D C 0.609 176.898 176.300 -0.019 0.000 0.989 238 D CA 1.324 55.316 54.000 -0.014 0.000 0.873 238 D CB 0.537 41.349 40.800 0.020 0.000 0.955 238 D HN 0.828 nan 8.370 nan 0.000 0.515 239 M N -1.366 118.188 119.600 -0.077 0.000 2.643 239 M HA 0.438 4.948 4.480 0.050 0.000 0.276 239 M C -1.980 174.210 176.300 -0.184 0.000 1.200 239 M CA -0.891 54.367 55.300 -0.070 0.000 0.863 239 M CB 2.769 35.378 32.600 0.016 0.000 1.711 239 M HN -0.429 nan 8.290 nan 0.000 0.492 240 V N 2.469 122.326 119.914 -0.096 0.000 2.495 240 V HA 0.549 4.699 4.120 0.050 0.000 0.298 240 V C -1.235 174.915 176.094 0.095 0.000 1.031 240 V CA -0.379 61.847 62.300 -0.124 0.000 0.871 240 V CB 1.782 33.560 31.823 -0.075 0.000 0.988 240 V HN 0.672 nan 8.190 nan 0.000 0.432 241 F N 3.552 123.460 119.950 -0.070 0.000 2.335 241 F HA 0.639 5.197 4.527 0.053 0.000 0.365 241 F C 0.735 176.497 175.800 -0.064 0.000 1.122 241 F CA -1.528 56.434 58.000 -0.063 0.000 1.151 241 F CB 0.709 39.675 39.000 -0.057 0.000 1.282 241 F HN 0.510 nan 8.300 nan 0.000 0.513 242 A N 2.693 125.584 122.820 0.118 0.000 2.309 242 A HA 0.570 4.920 4.320 0.050 0.000 0.290 242 A C 0.359 177.959 177.584 0.026 0.000 1.206 242 A CA -0.362 51.707 52.037 0.053 0.000 0.850 242 A CB 0.143 19.161 19.000 0.030 0.000 1.118 242 A HN 0.598 nan 8.150 nan 0.000 0.523 243 S N 1.072 116.797 115.700 0.042 0.000 2.584 243 S HA 0.485 4.985 4.470 0.050 0.000 0.273 243 S C -0.059 174.599 174.600 0.096 0.000 1.311 243 S CA -0.171 58.016 58.200 -0.023 0.000 1.034 243 S CB -0.217 63.013 63.200 0.049 0.000 0.939 243 S HN 0.778 nan 8.310 nan 0.000 0.513 244 F N -0.511 119.438 119.950 -0.003 0.000 3.100 244 F HA -0.169 4.390 4.527 0.054 0.000 0.283 244 F C 0.270 176.062 175.800 -0.013 0.000 0.900 244 F CA -0.221 57.773 58.000 -0.009 0.000 1.010 244 F CB -1.547 37.444 39.000 -0.015 0.000 1.029 244 F HN 0.396 nan 8.300 nan 0.000 0.637 245 I N 1.259 121.873 120.570 0.074 0.000 2.662 245 I HA -0.040 4.160 4.170 0.050 0.000 0.285 245 I C 1.502 177.639 176.117 0.033 0.000 1.161 245 I CA 0.748 62.068 61.300 0.034 0.000 1.415 245 I CB 0.791 38.780 38.000 -0.020 0.000 1.385 245 I HN 0.346 nan 8.210 nan 0.000 0.552 246 R N 5.222 125.741 120.500 0.030 0.000 2.279 246 R HA 0.164 4.534 4.340 0.050 0.000 0.195 246 R C -0.098 176.201 176.300 -0.002 0.000 0.905 246 R CA 0.212 56.330 56.100 0.030 0.000 1.044 246 R CB 0.523 30.850 30.300 0.045 0.000 1.056 246 R HN 0.643 nan 8.270 nan 0.000 0.535 247 K N -2.519 117.861 120.400 -0.033 0.000 2.658 247 K HA 0.473 4.823 4.320 0.050 0.000 0.293 247 K C -0.116 176.410 176.600 -0.122 0.000 1.026 247 K CA -0.318 55.933 56.287 -0.060 0.000 0.871 247 K CB 0.827 33.308 32.500 -0.030 0.000 1.524 247 K HN -0.168 nan 8.250 nan 0.000 0.400 248 A N 0.814 123.541 122.820 -0.156 0.000 1.978 248 A HA -0.196 4.154 4.320 0.050 0.000 0.220 248 A C 2.127 179.438 177.584 -0.454 0.000 1.170 248 A CA 2.458 54.312 52.037 -0.305 0.000 0.636 248 A CB -1.096 17.774 19.000 -0.217 0.000 0.810 248 A HN 0.822 nan 8.150 nan 0.000 0.448 249 S N -0.077 115.515 115.700 -0.179 0.000 2.406 249 S HA -0.154 4.346 4.470 0.050 0.000 0.228 249 S C 1.385 175.954 174.600 -0.052 0.000 1.020 249 S CA 1.265 59.435 58.200 -0.051 0.000 0.965 249 S CB -0.432 62.789 63.200 0.036 0.000 0.798 249 S HN 0.489 nan 8.310 nan 0.000 0.488 250 D N 1.894 122.252 120.400 -0.069 0.000 2.123 250 D HA -0.058 4.612 4.640 0.050 0.000 0.196 250 D C 2.111 178.377 176.300 -0.056 0.000 0.992 250 D CA 1.255 55.232 54.000 -0.038 0.000 0.833 250 D CB -0.627 40.159 40.800 -0.024 0.000 0.954 250 D HN 0.363 nan 8.370 nan 0.000 0.455 251 V N 0.527 120.355 119.914 -0.144 0.000 2.490 251 V HA -0.234 3.916 4.120 0.050 0.000 0.250 251 V C 1.928 177.991 176.094 -0.052 0.000 1.061 251 V CA 1.667 63.885 62.300 -0.136 0.000 1.064 251 V CB -0.701 30.987 31.823 -0.226 0.000 0.670 251 V HN 0.351 nan 8.190 nan 0.000 0.461 252 H N -0.292 118.775 119.070 -0.005 0.000 2.428 252 H HA -0.052 4.533 4.556 0.049 0.000 0.296 252 H C 2.396 177.726 175.328 0.003 0.000 1.062 252 H CA 1.118 57.164 56.048 -0.002 0.000 1.350 252 H CB 0.213 29.973 29.762 -0.003 0.000 1.403 252 H HN 0.506 nan 8.280 nan 0.000 0.533 253 E N 0.527 120.796 120.200 0.115 0.000 2.051 253 E HA -0.145 4.235 4.350 0.050 0.000 0.192 253 E C 2.337 178.969 176.600 0.053 0.000 0.991 253 E CA 1.312 57.754 56.400 0.070 0.000 0.799 253 E CB 0.011 29.741 29.700 0.049 0.000 0.748 253 E HN 0.222 nan 8.360 nan 0.000 0.449 254 V N 1.282 121.221 119.914 0.042 0.000 2.343 254 V HA -0.259 3.890 4.120 0.050 0.000 0.247 254 V C 2.405 178.519 176.094 0.034 0.000 1.051 254 V CA 1.962 64.280 62.300 0.030 0.000 1.036 254 V CB -0.482 31.352 31.823 0.018 0.000 0.654 254 V HN 0.126 nan 8.190 nan 0.000 0.451 255 R N 1.242 121.772 120.500 0.051 0.000 2.081 255 R HA -0.143 4.226 4.340 0.050 0.000 0.235 255 R C 2.343 178.668 176.300 0.041 0.000 1.131 255 R CA 2.300 58.431 56.100 0.052 0.000 0.960 255 R CB -0.716 29.637 30.300 0.087 0.000 0.856 255 R HN 0.468 nan 8.270 nan 0.000 0.436 256 K N -0.103 120.325 120.400 0.047 0.000 2.057 256 K HA -0.042 4.308 4.320 0.050 0.000 0.207 256 K C 2.193 178.809 176.600 0.027 0.000 1.049 256 K CA 1.848 58.155 56.287 0.032 0.000 0.931 256 K CB -1.223 31.298 32.500 0.035 0.000 0.714 256 K HN 0.132 nan 8.250 nan 0.000 0.440 257 V N 1.436 121.368 119.914 0.030 0.000 2.255 257 V HA -0.244 3.906 4.120 0.050 0.000 0.247 257 V C 2.573 178.680 176.094 0.021 0.000 1.051 257 V CA 1.913 64.229 62.300 0.027 0.000 1.018 257 V CB -0.490 31.351 31.823 0.029 0.000 0.641 257 V HN 0.531 nan 8.190 nan 0.000 0.445 258 L N -0.185 121.047 121.223 0.016 0.000 2.187 258 L HA -0.003 4.367 4.340 0.050 0.000 0.213 258 L C 1.733 178.609 176.870 0.010 0.000 1.100 258 L CA 1.055 55.899 54.840 0.008 0.000 0.765 258 L CB -1.359 40.702 42.059 0.004 0.000 0.904 258 L HN 0.621 nan 8.230 nan 0.000 0.437 259 G N 0.193 109.002 108.800 0.015 0.000 2.574 259 G HA2 -0.401 3.589 3.960 0.050 0.000 0.295 259 G HA3 -0.401 3.589 3.960 0.050 0.000 0.295 259 G C 0.783 175.689 174.900 0.010 0.000 1.300 259 G CA 0.577 45.685 45.100 0.013 0.000 0.944 259 G HN 0.316 nan 8.290 nan 0.000 0.551 260 E N 0.630 120.835 120.200 0.008 0.000 2.107 260 E HA -0.101 4.279 4.350 0.050 0.000 0.191 260 E C 3.007 179.610 176.600 0.005 0.000 0.982 260 E CA 2.354 58.758 56.400 0.007 0.000 0.809 260 E CB -0.520 29.183 29.700 0.005 0.000 0.756 260 E HN 0.841 nan 8.360 nan 0.000 0.459 261 K N 0.380 120.783 120.400 0.004 0.000 2.148 261 K HA -0.039 4.310 4.320 0.050 0.000 0.204 261 K C 1.924 178.523 176.600 -0.002 0.000 1.050 261 K CA 1.451 57.738 56.287 0.001 0.000 0.942 261 K CB -0.864 31.636 32.500 -0.000 0.000 0.724 261 K HN 0.236 nan 8.250 nan 0.000 0.446 262 G N 1.252 110.051 108.800 -0.001 0.000 3.605 262 G HA2 0.137 4.127 3.960 0.050 0.000 0.277 262 G HA3 0.137 4.127 3.960 0.050 0.000 0.277 262 G C 1.153 176.056 174.900 0.005 0.000 1.093 262 G CA 0.470 45.568 45.100 -0.004 0.000 0.821 262 G HN 0.678 nan 8.290 nan 0.000 0.532 263 K N -0.184 120.222 120.400 0.009 0.000 2.280 263 K HA -0.023 4.327 4.320 0.050 0.000 0.202 263 K C 1.267 177.881 176.600 0.023 0.000 1.047 263 K CA 0.943 57.240 56.287 0.016 0.000 0.942 263 K CB -0.004 32.505 32.500 0.015 0.000 0.739 263 K HN 0.030 nan 8.250 nan 0.000 0.457 264 N N 0.739 119.451 118.700 0.021 0.000 2.336 264 N HA 0.144 4.913 4.740 0.050 0.000 0.189 264 N C -0.063 175.467 175.510 0.033 0.000 1.113 264 N CA 0.224 53.293 53.050 0.031 0.000 0.858 264 N CB 0.226 38.729 38.487 0.027 0.000 0.970 264 N HN 0.237 nan 8.380 nan 0.000 0.471 265 I N 2.049 122.631 120.570 0.020 0.000 2.396 265 I HA 0.022 4.222 4.170 0.050 0.000 0.289 265 I C 0.257 176.389 176.117 0.026 0.000 1.056 265 I CA -0.514 60.793 61.300 0.012 0.000 1.365 265 I CB 0.567 38.559 38.000 -0.013 0.000 1.407 265 I HN -0.337 nan 8.210 nan 0.000 0.509 266 K N 7.578 128.002 120.400 0.040 0.000 2.412 266 K HA 0.334 4.683 4.320 0.050 0.000 0.281 266 K C -0.298 176.331 176.600 0.049 0.000 1.027 266 K CA 0.047 56.367 56.287 0.054 0.000 0.989 266 K CB 0.739 33.283 32.500 0.073 0.000 0.935 266 K HN 0.521 nan 8.250 nan 0.000 0.475 267 I N 4.949 125.544 120.570 0.043 0.000 2.312 267 I HA 0.160 4.359 4.170 0.050 0.000 0.290 267 I C -0.027 176.115 176.117 0.042 0.000 1.008 267 I CA -0.747 60.579 61.300 0.042 0.000 1.226 267 I CB 0.789 38.802 38.000 0.022 0.000 1.371 267 I HN 0.187 nan 8.210 nan 0.000 0.468 268 I N 5.405 126.031 120.570 0.094 0.000 2.307 268 I HA 0.221 4.421 4.170 0.050 0.000 0.289 268 I C 0.432 176.550 176.117 0.001 0.000 1.021 268 I CA -0.248 61.073 61.300 0.036 0.000 1.224 268 I CB 1.015 39.040 38.000 0.042 0.000 1.376 268 I HN 0.434 nan 8.210 nan 0.000 0.470 269 S N 6.519 122.188 115.700 -0.052 0.000 2.523 269 S HA 0.294 4.794 4.470 0.050 0.000 0.275 269 S C 0.245 174.798 174.600 -0.077 0.000 1.281 269 S CA -0.588 57.576 58.200 -0.059 0.000 1.050 269 S CB 0.691 63.838 63.200 -0.089 0.000 0.937 269 S HN 0.369 nan 8.310 nan 0.000 0.492 270 K N 2.765 123.118 120.400 -0.079 0.000 2.234 270 K HA 0.360 4.710 4.320 0.050 0.000 0.277 270 K C -0.682 175.851 176.600 -0.111 0.000 1.038 270 K CA -0.439 55.774 56.287 -0.123 0.000 0.888 270 K CB 0.691 33.092 32.500 -0.166 0.000 1.091 270 K HN 0.419 nan 8.250 nan 0.000 0.467 271 I N 4.363 124.884 120.570 -0.081 0.000 2.291 271 I HA 0.067 4.267 4.170 0.050 0.000 0.290 271 I C 0.591 176.652 176.117 -0.093 0.000 1.050 271 I CA 0.223 61.497 61.300 -0.042 0.000 1.245 271 I CB 0.530 38.553 38.000 0.038 0.000 1.405 271 I HN 0.769 nan 8.210 nan 0.000 0.478 272 E N 4.499 124.633 120.200 -0.110 0.000 2.676 272 E HA 0.124 4.504 4.350 0.050 0.000 0.222 272 E C -0.470 176.145 176.600 0.026 0.000 0.968 272 E CA -0.248 56.072 56.400 -0.134 0.000 1.090 272 E CB 0.541 29.973 29.700 -0.447 0.000 1.066 272 E HN 0.709 nan 8.360 nan 0.000 0.496 273 N N -0.892 117.847 118.700 0.065 0.000 2.853 273 N HA 0.035 4.804 4.740 0.050 0.000 0.258 273 N C 0.365 175.931 175.510 0.095 0.000 1.444 273 N CA -0.744 52.377 53.050 0.118 0.000 0.837 273 N CB 0.551 39.147 38.487 0.182 0.000 1.489 273 N HN -0.182 nan 8.380 nan 0.000 0.529 274 H N -0.251 118.840 119.070 0.034 0.000 2.352 274 H HA -0.109 4.479 4.556 0.053 0.000 0.299 274 H C 1.015 176.358 175.328 0.025 0.000 1.097 274 H CA 2.337 58.396 56.048 0.018 0.000 1.311 274 H CB 0.351 30.122 29.762 0.015 0.000 1.377 274 H HN 0.835 nan 8.280 nan 0.000 0.504 275 E N -0.287 119.997 120.200 0.139 0.000 2.110 275 E HA -0.103 4.277 4.350 0.050 0.000 0.193 275 E C 2.447 179.062 176.600 0.026 0.000 0.988 275 E CA 0.862 57.315 56.400 0.088 0.000 0.804 275 E CB -0.315 29.442 29.700 0.096 0.000 0.745 275 E HN 0.560 nan 8.360 nan 0.000 0.458 276 G N 0.540 109.360 108.800 0.034 0.000 2.440 276 G HA2 -0.264 3.726 3.960 0.050 0.000 0.218 276 G HA3 -0.264 3.726 3.960 0.050 0.000 0.218 276 G C 1.618 176.549 174.900 0.052 0.000 1.154 276 G CA 1.112 46.233 45.100 0.036 0.000 0.767 276 G HN 0.237 nan 8.290 nan 0.000 0.552 277 V N 0.674 120.567 119.914 -0.034 0.000 2.270 277 V HA -0.139 4.011 4.120 0.050 0.000 0.245 277 V C 2.745 178.800 176.094 -0.066 0.000 1.043 277 V CA 2.131 64.382 62.300 -0.082 0.000 1.014 277 V CB -0.551 31.127 31.823 -0.241 0.000 0.645 277 V HN 0.424 nan 8.190 nan 0.000 0.447 278 R N 0.522 120.929 120.500 -0.154 0.000 2.105 278 R HA -0.133 4.237 4.340 0.050 0.000 0.239 278 R C 1.912 178.214 176.300 0.003 0.000 1.135 278 R CA 1.556 57.603 56.100 -0.087 0.000 0.967 278 R CB -0.085 30.179 30.300 -0.060 0.000 0.861 278 R HN 0.434 nan 8.270 nan 0.000 0.442 279 R N -0.287 120.225 120.500 0.019 0.000 2.568 279 R HA 0.041 4.411 4.340 0.050 0.000 0.288 279 R C 1.018 177.331 176.300 0.023 0.000 1.077 279 R CA -0.299 55.812 56.100 0.018 0.000 1.102 279 R CB -0.039 30.260 30.300 -0.001 0.000 1.278 279 R HN 0.202 nan 8.270 nan 0.000 0.560 280 F N 2.239 122.146 119.950 -0.071 0.000 2.120 280 F HA -0.264 4.278 4.527 0.025 0.000 0.300 280 F C 1.516 177.280 175.800 -0.060 0.000 1.095 280 F CA 1.835 59.791 58.000 -0.073 0.000 1.249 280 F CB 0.162 39.112 39.000 -0.084 0.000 0.995 280 F HN 0.023 nan 8.300 nan 0.000 0.480 281 D N 0.259 120.649 120.400 -0.017 0.000 2.097 281 D HA -0.230 4.439 4.640 0.050 0.000 0.195 281 D C 2.211 178.404 176.300 -0.179 0.000 0.989 281 D CA 1.810 55.757 54.000 -0.089 0.000 0.827 281 D CB -0.616 40.196 40.800 0.021 0.000 0.966 281 D HN 0.684 nan 8.370 nan 0.000 0.456 282 E N 0.704 120.827 120.200 -0.129 0.000 2.106 282 E HA -0.124 4.256 4.350 0.050 0.000 0.192 282 E C 2.288 178.776 176.600 -0.186 0.000 0.984 282 E CA 0.623 56.952 56.400 -0.118 0.000 0.806 282 E CB -0.434 29.223 29.700 -0.071 0.000 0.750 282 E HN 0.259 nan 8.360 nan 0.000 0.458 283 I N 0.720 121.140 120.570 -0.250 0.000 2.226 283 I HA -0.226 3.974 4.170 0.050 0.000 0.245 283 I C 2.555 178.460 176.117 -0.353 0.000 1.100 283 I CA 0.660 61.786 61.300 -0.290 0.000 1.374 283 I CB -0.226 37.603 38.000 -0.286 0.000 1.057 283 I HN 0.202 nan 8.210 nan 0.000 0.413 284 L N 1.146 122.049 121.223 -0.532 0.000 2.056 284 L HA -0.212 4.157 4.340 0.050 0.000 0.207 284 L C 2.431 179.159 176.870 -0.237 0.000 1.078 284 L CA 1.942 56.496 54.840 -0.477 0.000 0.749 284 L CB -0.775 40.889 42.059 -0.659 0.000 0.901 284 L HN 0.276 nan 8.230 nan 0.000 0.433 285 E N -0.509 119.580 120.200 -0.186 0.000 2.118 285 E HA -0.222 4.157 4.350 0.050 0.000 0.195 285 E C 1.951 178.517 176.600 -0.057 0.000 0.992 285 E CA 1.288 57.634 56.400 -0.090 0.000 0.804 285 E CB -0.169 29.497 29.700 -0.058 0.000 0.741 285 E HN 0.588 nan 8.360 nan 0.000 0.458 286 A N 0.255 123.023 122.820 -0.087 0.000 2.072 286 A HA 0.105 4.455 4.320 0.050 0.000 0.216 286 A C 1.284 178.841 177.584 -0.045 0.000 1.156 286 A CA 0.388 52.397 52.037 -0.046 0.000 0.701 286 A CB 0.140 19.024 19.000 -0.194 0.000 0.816 286 A HN 0.195 nan 8.150 nan 0.000 0.458 287 S N -0.120 115.526 115.700 -0.089 0.000 2.730 287 S HA 0.297 4.797 4.470 0.050 0.000 0.284 287 S C 0.061 174.636 174.600 -0.042 0.000 1.153 287 S CA -0.507 57.651 58.200 -0.071 0.000 0.995 287 S CB 0.891 64.023 63.200 -0.112 0.000 1.058 287 S HN 0.391 nan 8.310 nan 0.000 0.552 288 D N 0.240 120.625 120.400 -0.025 0.000 2.354 288 D HA 0.280 4.950 4.640 0.050 0.000 0.209 288 D C 0.746 177.015 176.300 -0.053 0.000 1.015 288 D CA 0.452 54.446 54.000 -0.010 0.000 0.867 288 D CB 0.559 41.371 40.800 0.020 0.000 0.933 288 D HN 0.625 nan 8.370 nan 0.000 0.520 289 G N -0.051 108.704 108.800 -0.076 0.000 2.342 289 G HA2 0.425 4.415 3.960 0.050 0.000 0.297 289 G HA3 0.425 4.415 3.960 0.050 0.000 0.297 289 G C -1.866 172.972 174.900 -0.104 0.000 1.313 289 G CA -0.614 44.419 45.100 -0.111 0.000 0.830 289 G HN -0.073 nan 8.290 nan 0.000 0.506 290 I N 0.511 121.017 120.570 -0.106 0.000 2.769 290 I HA 0.529 4.729 4.170 0.050 0.000 0.298 290 I C -0.481 175.553 176.117 -0.138 0.000 1.128 290 I CA -0.665 60.589 61.300 -0.077 0.000 1.031 290 I CB 2.090 40.124 38.000 0.055 0.000 1.235 290 I HN 0.659 nan 8.210 nan 0.000 0.423 291 M N 5.496 124.998 119.600 -0.163 0.000 2.243 291 M HA 0.437 4.947 4.480 0.050 0.000 0.324 291 M C -1.346 174.873 176.300 -0.135 0.000 1.031 291 M CA -0.705 54.466 55.300 -0.216 0.000 0.949 291 M CB 1.699 34.092 32.600 -0.344 0.000 1.615 291 M HN 0.280 nan 8.290 nan 0.000 0.430 292 V N 5.319 125.161 119.914 -0.120 0.000 2.326 292 V HA 0.214 4.363 4.120 0.050 0.000 0.249 292 V C 0.640 176.668 176.094 -0.110 0.000 1.114 292 V CA -0.279 61.961 62.300 -0.101 0.000 1.028 292 V CB -0.105 31.661 31.823 -0.096 0.000 1.170 292 V HN 0.866 nan 8.190 nan 0.000 0.494 293 A N 5.849 128.596 122.820 -0.122 0.000 2.922 293 A HA 0.312 4.661 4.320 0.050 0.000 0.298 293 A C 1.455 178.975 177.584 -0.106 0.000 1.588 293 A CA -0.338 51.618 52.037 -0.134 0.000 1.288 293 A CB -0.370 18.513 19.000 -0.196 0.000 1.130 293 A HN 0.830 nan 8.150 nan 0.000 0.557 294 R N 1.332 121.786 120.500 -0.077 0.000 2.189 294 R HA -0.090 4.280 4.340 0.050 0.000 0.223 294 R C 2.203 178.479 176.300 -0.041 0.000 1.092 294 R CA 1.102 57.170 56.100 -0.053 0.000 0.989 294 R CB 0.021 30.299 30.300 -0.037 0.000 0.876 294 R HN 0.701 nan 8.270 nan 0.000 0.457 295 G N 1.462 110.237 108.800 -0.042 0.000 2.524 295 G HA2 -0.260 3.730 3.960 0.050 0.000 0.215 295 G HA3 -0.260 3.730 3.960 0.050 0.000 0.215 295 G C 0.992 175.882 174.900 -0.017 0.000 1.239 295 G CA 0.875 45.962 45.100 -0.021 0.000 0.798 295 G HN 0.195 nan 8.290 nan 0.000 0.557 296 D N 0.061 120.446 120.400 -0.026 0.000 2.144 296 D HA -0.077 4.593 4.640 0.050 0.000 0.200 296 D C 2.484 178.790 176.300 0.010 0.000 0.978 296 D CA 0.619 54.631 54.000 0.021 0.000 0.833 296 D CB -0.087 40.727 40.800 0.023 0.000 0.961 296 D HN 0.158 nan 8.370 nan 0.000 0.470 297 L N 1.154 122.359 121.223 -0.030 0.000 2.042 297 L HA -0.070 4.300 4.340 0.050 0.000 0.210 297 L C 2.146 179.004 176.870 -0.020 0.000 1.076 297 L CA 1.893 56.720 54.840 -0.023 0.000 0.749 297 L CB -0.832 41.197 42.059 -0.050 0.000 0.893 297 L HN 0.001 nan 8.230 nan 0.000 0.432 298 G N -1.467 107.314 108.800 -0.031 0.000 2.848 298 G HA2 -0.019 3.970 3.960 0.050 0.000 0.208 298 G HA3 -0.019 3.970 3.960 0.050 0.000 0.208 298 G C 1.394 176.248 174.900 -0.077 0.000 1.152 298 G CA 0.597 45.674 45.100 -0.039 0.000 0.789 298 G HN 0.497 nan 8.290 nan 0.000 0.531 299 I N -0.472 120.048 120.570 -0.083 0.000 2.927 299 I HA 0.085 4.285 4.170 0.050 0.000 0.268 299 I C 2.215 178.250 176.117 -0.138 0.000 1.153 299 I CA 0.238 61.431 61.300 -0.178 0.000 1.459 299 I CB 0.087 38.008 38.000 -0.132 0.000 1.149 299 I HN -0.018 nan 8.210 nan 0.000 0.443 300 E N 1.860 122.044 120.200 -0.026 0.000 2.152 300 E HA 0.008 4.388 4.350 0.050 0.000 0.192 300 E C 0.839 177.458 176.600 0.030 0.000 0.983 300 E CA 0.866 57.285 56.400 0.031 0.000 0.818 300 E CB 0.178 29.928 29.700 0.084 0.000 0.758 300 E HN 0.557 nan 8.360 nan 0.000 0.467 301 I N -2.456 118.122 120.570 0.014 0.000 2.957 301 I HA 0.477 4.677 4.170 0.050 0.000 0.310 301 I C -2.715 173.395 176.117 -0.012 0.000 1.063 301 I CA -3.110 58.206 61.300 0.027 0.000 1.033 301 I CB 1.863 39.901 38.000 0.064 0.000 1.230 301 I HN -0.372 nan 8.210 nan 0.000 0.447 302 P HA 0.014 nan 4.420 nan 0.000 0.262 302 P C 0.446 177.745 177.300 -0.002 0.000 1.182 302 P CA 0.264 63.361 63.100 -0.005 0.000 0.761 302 P CB 0.892 32.600 31.700 0.014 0.000 0.795 303 A N 4.701 127.516 122.820 -0.008 0.000 1.978 303 A HA -0.211 4.139 4.320 0.050 0.000 0.220 303 A C 1.740 179.358 177.584 0.056 0.000 1.170 303 A CA 1.573 53.615 52.037 0.008 0.000 0.636 303 A CB -0.845 18.153 19.000 -0.003 0.000 0.810 303 A HN 0.674 nan 8.150 nan 0.000 0.448 304 E N 0.202 120.445 120.200 0.072 0.000 2.478 304 E HA -0.104 4.275 4.350 0.050 0.000 0.198 304 E C 1.114 177.839 176.600 0.208 0.000 1.046 304 E CA 0.989 57.477 56.400 0.146 0.000 0.870 304 E CB -0.187 29.580 29.700 0.112 0.000 0.818 304 E HN 0.646 nan 8.360 nan 0.000 0.527 305 K N 0.466 120.905 120.400 0.064 0.000 2.353 305 K HA 0.138 4.488 4.320 0.050 0.000 0.195 305 K C 1.898 178.392 176.600 -0.177 0.000 1.031 305 K CA 0.138 56.373 56.287 -0.087 0.000 1.079 305 K CB 0.628 33.085 32.500 -0.071 0.000 0.857 305 K HN -0.086 nan 8.250 nan 0.000 0.535 306 V N 1.929 121.825 119.914 -0.029 0.000 2.287 306 V HA -0.293 3.857 4.120 0.050 0.000 0.248 306 V C 2.072 178.124 176.094 -0.070 0.000 1.053 306 V CA 2.086 64.362 62.300 -0.040 0.000 1.027 306 V CB -0.656 31.179 31.823 0.020 0.000 0.646 306 V HN 0.375 nan 8.190 nan 0.000 0.447 307 F N 0.035 119.954 119.950 -0.051 0.000 2.250 307 F HA -0.130 4.426 4.527 0.049 0.000 0.301 307 F C 1.917 177.676 175.800 -0.068 0.000 1.077 307 F CA 1.453 59.420 58.000 -0.055 0.000 1.348 307 F CB -0.993 37.982 39.000 -0.042 0.000 1.040 307 F HN 0.085 nan 8.300 nan 0.000 0.509 308 L N 0.963 121.541 121.223 -1.075 0.000 2.027 308 L HA -0.092 4.278 4.340 0.050 0.000 0.206 308 L C 3.053 179.688 176.870 -0.390 0.000 1.074 308 L CA 1.200 55.584 54.840 -0.760 0.000 0.745 308 L CB -1.255 40.367 42.059 -0.729 0.000 0.898 308 L HN 0.321 nan 8.230 nan 0.000 0.433 309 A N -0.386 122.238 122.820 -0.328 0.000 1.902 309 A HA -0.292 4.058 4.320 0.050 0.000 0.217 309 A C 2.293 179.727 177.584 -0.249 0.000 1.181 309 A CA 1.948 53.824 52.037 -0.269 0.000 0.623 309 A CB -0.656 18.215 19.000 -0.214 0.000 0.818 309 A HN 0.516 nan 8.150 nan 0.000 0.443 310 Q N -0.160 119.532 119.800 -0.179 0.000 2.030 310 Q HA -0.244 4.126 4.340 0.050 0.000 0.204 310 Q C 1.938 177.855 176.000 -0.139 0.000 0.986 310 Q CA 2.177 57.902 55.803 -0.130 0.000 0.843 310 Q CB -0.156 28.551 28.738 -0.052 0.000 0.904 310 Q HN 0.673 nan 8.270 nan 0.000 0.420 311 K N -0.173 120.155 120.400 -0.122 0.000 2.155 311 K HA -0.085 4.265 4.320 0.050 0.000 0.203 311 K C 2.170 178.678 176.600 -0.154 0.000 1.052 311 K CA 1.104 57.331 56.287 -0.100 0.000 0.948 311 K CB -0.173 32.300 32.500 -0.044 0.000 0.728 311 K HN 0.301 nan 8.250 nan 0.000 0.448 312 M N 0.873 120.343 119.600 -0.217 0.000 2.067 312 M HA -0.170 4.340 4.480 0.050 0.000 0.260 312 M C 1.940 178.020 176.300 -0.367 0.000 1.069 312 M CA 1.870 57.009 55.300 -0.268 0.000 1.117 312 M CB -0.262 32.154 32.600 -0.307 0.000 1.334 312 M HN 0.201 nan 8.290 nan 0.000 0.407 313 M N -0.356 118.955 119.600 -0.480 0.000 2.132 313 M HA -0.195 4.314 4.480 0.050 0.000 0.263 313 M C 2.146 178.307 176.300 -0.232 0.000 1.065 313 M CA 1.468 56.399 55.300 -0.616 0.000 1.122 313 M CB -0.492 31.772 32.600 -0.560 0.000 1.365 313 M HN 0.260 nan 8.290 nan 0.000 0.411 314 I N -0.129 120.345 120.570 -0.159 0.000 2.226 314 I HA -0.183 4.017 4.170 0.050 0.000 0.245 314 I C 2.618 178.697 176.117 -0.065 0.000 1.100 314 I CA 1.361 62.611 61.300 -0.083 0.000 1.374 314 I CB -0.962 36.996 38.000 -0.070 0.000 1.057 314 I HN 0.360 nan 8.210 nan 0.000 0.413 315 G N 0.806 109.554 108.800 -0.088 0.000 2.446 315 G HA2 -0.234 3.756 3.960 0.050 0.000 0.217 315 G HA3 -0.234 3.756 3.960 0.050 0.000 0.217 315 G C 1.831 176.708 174.900 -0.038 0.000 1.168 315 G CA 0.517 45.577 45.100 -0.066 0.000 0.771 315 G HN 0.300 nan 8.290 nan 0.000 0.551 316 R N -0.742 119.735 120.500 -0.038 0.000 2.115 316 R HA 0.015 4.385 4.340 0.050 0.000 0.226 316 R C 2.659 179.022 176.300 0.106 0.000 1.100 316 R CA 0.963 57.097 56.100 0.056 0.000 0.980 316 R CB -0.534 29.850 30.300 0.141 0.000 0.875 316 R HN 0.384 nan 8.270 nan 0.000 0.445 317 C N 0.726 120.088 119.300 0.104 0.000 2.446 317 C HA -0.045 4.445 4.460 0.050 0.000 0.277 317 C C 2.174 177.176 174.990 0.020 0.000 1.275 317 C CA 0.739 59.801 59.018 0.074 0.000 1.727 317 C CB -1.179 26.595 27.740 0.056 0.000 2.010 317 C HN 0.571 nan 8.230 nan 0.000 0.486 318 N N 0.219 118.922 118.700 0.004 0.000 2.120 318 N HA -0.188 4.582 4.740 0.050 0.000 0.188 318 N C 2.033 177.535 175.510 -0.012 0.000 1.024 318 N CA 0.908 53.955 53.050 -0.005 0.000 0.852 318 N CB -0.270 38.211 38.487 -0.009 0.000 1.003 318 N HN 0.505 nan 8.380 nan 0.000 0.424 319 R N 0.972 121.469 120.500 -0.006 0.000 2.120 319 R HA -0.050 4.320 4.340 0.050 0.000 0.234 319 R C 1.822 178.118 176.300 -0.007 0.000 1.123 319 R CA 1.323 57.418 56.100 -0.010 0.000 0.975 319 R CB -0.045 30.255 30.300 -0.001 0.000 0.866 319 R HN 0.177 nan 8.270 nan 0.000 0.446 320 A N -0.588 122.237 122.820 0.009 0.000 2.132 320 A HA 0.213 4.563 4.320 0.050 0.000 0.213 320 A C 1.344 178.934 177.584 0.010 0.000 1.154 320 A CA 0.751 52.794 52.037 0.010 0.000 0.753 320 A CB 0.025 19.035 19.000 0.017 0.000 0.826 320 A HN 0.533 nan 8.150 nan 0.000 0.469 321 G N -0.611 108.194 108.800 0.007 0.000 2.149 321 G HA2 -0.220 3.770 3.960 0.050 0.000 0.235 321 G HA3 -0.220 3.770 3.960 0.050 0.000 0.235 321 G C -0.046 174.907 174.900 0.088 0.000 1.018 321 G CA 0.480 45.601 45.100 0.036 0.000 0.728 321 G HN 0.551 nan 8.290 nan 0.000 0.508 322 K N 0.336 120.749 120.400 0.021 0.000 2.259 322 K HA 0.492 4.842 4.320 0.050 0.000 0.252 322 K C -2.696 173.815 176.600 -0.149 0.000 0.936 322 K CA -2.245 54.016 56.287 -0.042 0.000 0.810 322 K CB 2.315 34.792 32.500 -0.039 0.000 1.143 322 K HN -0.073 nan 8.250 nan 0.000 0.427 323 P HA -0.036 nan 4.420 nan 0.000 0.265 323 P C -1.022 176.151 177.300 -0.211 0.000 1.193 323 P CA -0.201 62.660 63.100 -0.397 0.000 0.765 323 P CB 0.624 31.975 31.700 -0.582 0.000 0.823 324 V N 5.547 125.365 119.914 -0.161 0.000 2.709 324 V HA 0.502 4.652 4.120 0.050 0.000 0.308 324 V C -0.769 175.248 176.094 -0.128 0.000 1.062 324 V CA -0.873 61.357 62.300 -0.116 0.000 0.901 324 V CB 1.426 33.212 31.823 -0.062 0.000 1.003 324 V HN 0.295 nan 8.190 nan 0.000 0.425 325 I N 6.187 126.664 120.570 -0.155 0.000 2.404 325 I HA 0.428 4.628 4.170 0.050 0.000 0.293 325 I C -0.154 175.884 176.117 -0.132 0.000 0.992 325 I CA -0.358 60.843 61.300 -0.164 0.000 1.149 325 I CB 1.585 39.420 38.000 -0.275 0.000 1.315 325 I HN 0.613 nan 8.210 nan 0.000 0.446 326 C N 6.464 125.708 119.300 -0.093 0.000 2.307 326 C HA 0.859 5.349 4.460 0.050 0.000 0.340 326 C C 0.396 175.344 174.990 -0.070 0.000 1.275 326 C CA -0.105 58.868 59.018 -0.074 0.000 1.811 326 C CB -0.482 27.230 27.740 -0.047 0.000 2.372 326 C HN 0.868 nan 8.230 nan 0.000 0.531 327 A N 4.441 127.218 122.820 -0.071 0.000 2.454 327 A HA 0.905 5.255 4.320 0.050 0.000 0.302 327 A C -0.211 177.351 177.584 -0.037 0.000 1.079 327 A CA -0.175 51.827 52.037 -0.058 0.000 0.731 327 A CB 1.113 20.060 19.000 -0.088 0.000 1.299 327 A HN 1.351 nan 8.150 nan 0.000 0.413 328 T N 1.617 116.161 114.554 -0.016 0.000 0.862 328 T HA -0.070 4.310 4.350 0.050 0.000 0.744 328 T C 0.024 174.726 174.700 0.002 0.000 0.985 328 T CA 0.630 62.728 62.100 -0.004 0.000 3.926 328 T CB -1.426 67.433 68.868 -0.015 0.000 2.226 328 T HN 1.489 nan 8.240 nan 0.000 0.399 329 Q N 0.117 119.925 119.800 0.013 0.000 2.465 329 Q HA -0.242 4.128 4.340 0.050 0.000 0.248 329 Q C 1.577 177.584 176.000 0.012 0.000 0.819 329 Q CA 1.447 57.259 55.803 0.015 0.000 1.219 329 Q CB -1.156 27.589 28.738 0.012 0.000 1.472 329 Q HN 0.852 nan 8.270 nan 0.000 0.630 330 M N -0.438 119.169 119.600 0.011 0.000 2.159 330 M HA -0.129 4.380 4.480 0.050 0.000 0.263 330 M C 1.306 177.613 176.300 0.011 0.000 1.063 330 M CA 1.600 56.905 55.300 0.008 0.000 1.110 330 M CB 0.053 32.657 32.600 0.008 0.000 1.374 330 M HN 0.261 nan 8.290 nan 0.000 0.411 331 L N -0.843 120.391 121.223 0.018 0.000 3.291 331 L HA 0.159 4.529 4.340 0.050 0.000 0.307 331 L C 1.228 178.113 176.870 0.025 0.000 1.303 331 L CA -0.378 54.473 54.840 0.019 0.000 0.949 331 L CB 0.285 42.358 42.059 0.024 0.000 1.375 331 L HN 0.050 nan 8.230 nan 0.000 0.596 332 E N 1.517 121.731 120.200 0.024 0.000 2.108 332 E HA -0.286 4.094 4.350 0.050 0.000 0.203 332 E C 2.165 178.786 176.600 0.035 0.000 1.022 332 E CA 2.306 58.724 56.400 0.030 0.000 0.823 332 E CB 0.115 29.830 29.700 0.025 0.000 0.744 332 E HN 0.502 nan 8.360 nan 0.000 0.456 333 S N -0.654 115.061 115.700 0.025 0.000 2.469 333 S HA -0.146 4.354 4.470 0.050 0.000 0.238 333 S C 1.814 176.435 174.600 0.035 0.000 0.998 333 S CA 1.177 59.392 58.200 0.025 0.000 0.957 333 S CB -0.341 62.865 63.200 0.009 0.000 0.764 333 S HN 0.317 nan 8.310 nan 0.000 0.514 334 M N 0.512 120.135 119.600 0.038 0.000 2.659 334 M HA 0.229 4.739 4.480 0.050 0.000 0.243 334 M C 1.414 177.801 176.300 0.146 0.000 1.111 334 M CA 0.440 55.774 55.300 0.056 0.000 1.070 334 M CB -0.493 32.130 32.600 0.038 0.000 1.525 334 M HN 0.362 nan 8.290 nan 0.000 0.517 335 I N -0.153 120.486 120.570 0.116 0.000 2.286 335 I HA -0.275 3.925 4.170 0.050 0.000 0.248 335 I C 2.113 178.333 176.117 0.171 0.000 1.115 335 I CA 1.310 62.684 61.300 0.124 0.000 1.392 335 I CB -0.144 37.902 38.000 0.077 0.000 1.065 335 I HN 0.130 nan 8.210 nan 0.000 0.418 336 K N -0.489 120.011 120.400 0.167 0.000 2.380 336 K HA 0.227 4.577 4.320 0.050 0.000 0.198 336 K C 0.181 176.945 176.600 0.273 0.000 1.070 336 K CA 0.124 56.526 56.287 0.192 0.000 1.040 336 K CB 0.358 32.920 32.500 0.104 0.000 0.903 336 K HN 0.187 nan 8.250 nan 0.000 0.549 337 K N 0.572 121.058 120.400 0.143 0.000 2.375 337 K HA 0.353 4.703 4.320 0.050 0.000 0.249 337 K C -2.433 173.826 176.600 -0.568 0.000 0.942 337 K CA -2.433 53.785 56.287 -0.115 0.000 0.806 337 K CB 1.772 34.224 32.500 -0.079 0.000 1.227 337 K HN -0.232 nan 8.250 nan 0.000 0.430 338 P HA 0.010 nan 4.420 nan 0.000 0.245 338 P C -0.539 176.522 177.300 -0.398 0.000 1.212 338 P CA 0.530 62.995 63.100 -1.058 0.000 0.774 338 P CB 0.581 31.751 31.700 -0.884 0.000 0.999 339 R N 0.462 120.807 120.500 -0.258 0.000 2.744 339 R HA 0.503 4.873 4.340 0.050 0.000 0.279 339 R C -2.673 173.575 176.300 -0.087 0.000 0.977 339 R CA -2.397 53.623 56.100 -0.133 0.000 0.906 339 R CB 1.130 31.370 30.300 -0.100 0.000 1.197 339 R HN 0.011 nan 8.270 nan 0.000 0.463 340 P HA 0.142 nan 4.420 nan 0.000 0.278 340 P C -0.152 177.132 177.300 -0.027 0.000 1.258 340 P CA -0.281 62.801 63.100 -0.031 0.000 0.811 340 P CB 0.604 32.293 31.700 -0.018 0.000 1.063 341 T N -0.927 113.616 114.554 -0.018 0.000 2.754 341 T HA 0.201 4.581 4.350 0.050 0.000 0.286 341 T C 1.452 176.142 174.700 -0.017 0.000 0.997 341 T CA -0.607 61.483 62.100 -0.017 0.000 0.982 341 T CB 0.407 69.268 68.868 -0.012 0.000 1.027 341 T HN 0.214 nan 8.240 nan 0.000 0.529 342 R N 0.574 121.064 120.500 -0.017 0.000 2.148 342 R HA 0.098 4.468 4.340 0.050 0.000 0.223 342 R C 2.582 178.871 176.300 -0.018 0.000 1.088 342 R CA 1.210 57.299 56.100 -0.018 0.000 0.985 342 R CB -1.680 28.608 30.300 -0.019 0.000 0.880 342 R HN 0.831 nan 8.270 nan 0.000 0.451 343 A N 1.419 124.229 122.820 -0.017 0.000 1.930 343 A HA -0.146 4.204 4.320 0.050 0.000 0.217 343 A C 1.972 179.548 177.584 -0.013 0.000 1.175 343 A CA 1.229 53.256 52.037 -0.018 0.000 0.627 343 A CB -0.213 18.777 19.000 -0.017 0.000 0.815 343 A HN 0.328 nan 8.150 nan 0.000 0.443 344 E N -0.578 119.616 120.200 -0.010 0.000 2.107 344 E HA -0.038 4.342 4.350 0.050 0.000 0.191 344 E C 2.138 178.735 176.600 -0.006 0.000 0.982 344 E CA 0.628 57.025 56.400 -0.006 0.000 0.809 344 E CB -0.354 29.345 29.700 -0.002 0.000 0.756 344 E HN 0.584 nan 8.360 nan 0.000 0.459 345 G N 0.916 109.710 108.800 -0.009 0.000 2.440 345 G HA2 -0.353 3.637 3.960 0.050 0.000 0.218 345 G HA3 -0.353 3.637 3.960 0.050 0.000 0.218 345 G C 1.667 176.562 174.900 -0.009 0.000 1.154 345 G CA 1.190 46.285 45.100 -0.009 0.000 0.767 345 G HN 0.350 nan 8.290 nan 0.000 0.552 346 S N 0.348 116.041 115.700 -0.012 0.000 2.387 346 S HA -0.135 4.364 4.470 0.050 0.000 0.226 346 S C 2.028 176.623 174.600 -0.008 0.000 1.026 346 S CA 1.842 60.035 58.200 -0.012 0.000 0.972 346 S CB -0.391 62.798 63.200 -0.018 0.000 0.814 346 S HN 0.355 nan 8.310 nan 0.000 0.477 347 D N 0.666 121.061 120.400 -0.008 0.000 2.097 347 D HA -0.091 4.579 4.640 0.050 0.000 0.195 347 D C 1.905 178.205 176.300 -0.000 0.000 0.989 347 D CA 1.572 55.570 54.000 -0.004 0.000 0.827 347 D CB -0.391 40.407 40.800 -0.004 0.000 0.966 347 D HN 0.308 nan 8.370 nan 0.000 0.456 348 V N 0.756 120.670 119.914 0.000 0.000 2.295 348 V HA -0.215 3.935 4.120 0.050 0.000 0.246 348 V C 2.594 178.690 176.094 0.004 0.000 1.049 348 V CA 1.848 64.150 62.300 0.003 0.000 1.024 348 V CB -1.010 30.816 31.823 0.004 0.000 0.648 348 V HN 0.347 nan 8.190 nan 0.000 0.447 349 A N 0.196 123.018 122.820 0.003 0.000 1.902 349 A HA -0.231 4.119 4.320 0.050 0.000 0.217 349 A C 2.092 179.685 177.584 0.016 0.000 1.181 349 A CA 2.026 54.068 52.037 0.008 0.000 0.623 349 A CB -0.643 18.359 19.000 0.005 0.000 0.818 349 A HN 0.593 nan 8.150 nan 0.000 0.443 350 N N 0.104 118.812 118.700 0.013 0.000 2.331 350 N HA -0.047 4.722 4.740 0.050 0.000 0.180 350 N C 1.898 177.417 175.510 0.016 0.000 1.019 350 N CA 1.199 54.261 53.050 0.019 0.000 0.881 350 N CB -0.348 38.147 38.487 0.013 0.000 0.972 350 N HN 0.475 nan 8.380 nan 0.000 0.435 351 A N 0.822 123.647 122.820 0.008 0.000 1.902 351 A HA -0.080 4.269 4.320 0.050 0.000 0.217 351 A C 2.499 180.085 177.584 0.002 0.000 1.181 351 A CA 1.217 53.255 52.037 0.001 0.000 0.623 351 A CB -0.683 18.314 19.000 -0.005 0.000 0.818 351 A HN 0.089 nan 8.150 nan 0.000 0.443 352 V N 0.144 120.063 119.914 0.009 0.000 2.307 352 V HA -0.231 3.918 4.120 0.050 0.000 0.245 352 V C 2.555 178.660 176.094 0.019 0.000 1.045 352 V CA 1.844 64.152 62.300 0.015 0.000 1.024 352 V CB -0.797 31.037 31.823 0.019 0.000 0.651 352 V HN 0.564 nan 8.190 nan 0.000 0.449 353 L N -0.170 121.070 121.223 0.027 0.000 2.079 353 L HA -0.212 4.158 4.340 0.050 0.000 0.210 353 L C 2.372 179.254 176.870 0.020 0.000 1.081 353 L CA 1.538 56.401 54.840 0.038 0.000 0.752 353 L CB -0.828 41.272 42.059 0.068 0.000 0.896 353 L HN 0.335 nan 8.230 nan 0.000 0.433 354 D N 0.070 120.476 120.400 0.010 0.000 2.149 354 D HA -0.131 4.539 4.640 0.050 0.000 0.198 354 D C 1.688 177.979 176.300 -0.015 0.000 0.990 354 D CA 1.697 55.693 54.000 -0.007 0.000 0.839 354 D CB -0.028 40.766 40.800 -0.010 0.000 0.948 354 D HN 0.484 nan 8.370 nan 0.000 0.460 355 G N -0.928 107.867 108.800 -0.008 0.000 2.198 355 G HA2 -0.050 3.940 3.960 0.050 0.000 0.156 355 G HA3 -0.050 3.940 3.960 0.050 0.000 0.156 355 G C 0.342 175.237 174.900 -0.009 0.000 1.012 355 G CA 0.125 45.222 45.100 -0.005 0.000 0.692 355 G HN 0.545 nan 8.290 nan 0.000 0.492 356 A N 0.598 123.409 122.820 -0.015 0.000 2.548 356 A HA 0.440 4.790 4.320 0.050 0.000 0.247 356 A C 1.288 178.861 177.584 -0.018 0.000 1.067 356 A CA 1.068 53.089 52.037 -0.027 0.000 0.757 356 A CB 0.192 19.175 19.000 -0.029 0.000 0.996 356 A HN 0.309 nan 8.150 nan 0.000 0.504 357 D N 0.859 121.236 120.400 -0.039 0.000 2.117 357 D HA -0.042 4.628 4.640 0.050 0.000 0.198 357 D C 0.214 176.505 176.300 -0.015 0.000 0.982 357 D CA 1.347 55.329 54.000 -0.031 0.000 0.828 357 D CB 0.109 40.850 40.800 -0.099 0.000 0.967 357 D HN 0.570 nan 8.370 nan 0.000 0.464 358 C N 0.441 119.719 119.300 -0.037 0.000 2.898 358 C HA 0.619 5.109 4.460 0.050 0.000 0.304 358 C C -0.069 174.903 174.990 -0.030 0.000 1.237 358 C CA -1.042 57.963 59.018 -0.022 0.000 1.529 358 C CB 2.004 29.723 27.740 -0.034 0.000 2.021 358 C HN 0.170 nan 8.230 nan 0.000 0.474 359 I N -0.021 120.543 120.570 -0.012 0.000 2.957 359 I HA 0.808 5.007 4.170 0.050 0.000 0.310 359 I C -0.856 175.258 176.117 -0.005 0.000 1.063 359 I CA -0.876 60.416 61.300 -0.014 0.000 1.033 359 I CB 1.833 39.834 38.000 0.001 0.000 1.230 359 I HN 0.679 nan 8.210 nan 0.000 0.447 360 M N 3.743 123.340 119.600 -0.006 0.000 2.591 360 M HA 0.634 5.144 4.480 0.050 0.000 0.306 360 M C -2.045 174.269 176.300 0.024 0.000 1.190 360 M CA -0.694 54.612 55.300 0.011 0.000 0.889 360 M CB 2.753 35.350 32.600 -0.006 0.000 1.728 360 M HN 0.613 nan 8.290 nan 0.000 0.458 361 L N 1.791 123.039 121.223 0.041 0.000 2.365 361 L HA 0.556 4.926 4.340 0.050 0.000 0.273 361 L C -0.285 176.620 176.870 0.059 0.000 1.000 361 L CA -0.298 54.570 54.840 0.046 0.000 0.819 361 L CB 2.219 44.307 42.059 0.049 0.000 1.284 361 L HN 0.795 nan 8.230 nan 0.000 0.418 362 S N 0.881 116.616 115.700 0.058 0.000 3.200 362 S HA 0.183 4.683 4.470 0.050 0.000 0.173 362 S C 1.600 176.242 174.600 0.071 0.000 0.768 362 S CA 0.374 58.616 58.200 0.070 0.000 1.018 362 S CB -0.244 62.995 63.200 0.065 0.000 0.769 362 S HN 0.879 nan 8.310 nan 0.000 0.736 363 G N 1.398 110.238 108.800 0.066 0.000 2.503 363 G HA2 -0.267 3.723 3.960 0.050 0.000 0.221 363 G HA3 -0.267 3.723 3.960 0.050 0.000 0.221 363 G C 1.022 175.959 174.900 0.061 0.000 1.131 363 G CA 1.545 46.682 45.100 0.062 0.000 0.756 363 G HN 0.561 nan 8.290 nan 0.000 0.572 364 E N -0.136 120.101 120.200 0.062 0.000 2.171 364 E HA -0.104 4.276 4.350 0.050 0.000 0.197 364 E C 2.742 179.384 176.600 0.070 0.000 0.997 364 E CA 1.885 58.326 56.400 0.069 0.000 0.810 364 E CB -0.222 29.516 29.700 0.064 0.000 0.738 364 E HN 0.657 nan 8.360 nan 0.000 0.467 365 T N -3.226 111.366 114.554 0.064 0.000 2.978 365 T HA 0.393 4.773 4.350 0.050 0.000 0.248 365 T C 1.989 176.725 174.700 0.060 0.000 1.018 365 T CA 0.204 62.340 62.100 0.060 0.000 1.026 365 T CB 0.015 68.917 68.868 0.057 0.000 1.032 365 T HN 0.128 nan 8.240 nan 0.000 0.485 366 A N 2.392 125.253 122.820 0.069 0.000 1.865 366 A HA 0.270 4.620 4.320 0.050 0.000 0.217 366 A C 2.493 180.113 177.584 0.061 0.000 1.191 366 A CA 2.505 54.588 52.037 0.077 0.000 0.623 366 A CB -1.015 18.039 19.000 0.090 0.000 0.826 366 A HN 0.750 nan 8.150 nan 0.000 0.444 367 K N -1.324 119.105 120.400 0.048 0.000 2.529 367 K HA 0.472 4.822 4.320 0.050 0.000 0.215 367 K C 0.950 177.561 176.600 0.018 0.000 1.286 367 K CA 0.760 57.066 56.287 0.031 0.000 0.997 367 K CB -0.692 31.824 32.500 0.026 0.000 1.063 367 K HN 0.900 nan 8.250 nan 0.000 0.590 368 G N 0.712 109.529 108.800 0.029 0.000 2.651 368 G HA2 0.306 4.296 3.960 0.050 0.000 0.260 368 G HA3 0.306 4.296 3.960 0.050 0.000 0.260 368 G C -0.205 174.675 174.900 -0.033 0.000 1.216 368 G CA 0.124 45.240 45.100 0.026 0.000 0.913 368 G HN 0.196 nan 8.290 nan 0.000 0.535 369 D N -1.120 119.222 120.400 -0.096 0.000 2.347 369 D HA 0.012 4.682 4.640 0.050 0.000 0.215 369 D C 0.013 175.943 176.300 -0.617 0.000 0.976 369 D CA 1.041 54.814 54.000 -0.378 0.000 0.884 369 D CB 0.171 40.644 40.800 -0.546 0.000 0.915 369 D HN 0.393 nan 8.370 nan 0.000 0.526 370 Y N -0.424 119.888 120.300 0.019 0.000 2.577 370 Y HA 0.209 4.789 4.550 0.049 0.000 0.307 370 Y C -1.587 174.326 175.900 0.022 0.000 0.940 370 Y CA -1.750 56.362 58.100 0.019 0.000 1.132 370 Y CB 1.021 39.492 38.460 0.018 0.000 1.184 370 Y HN -0.085 nan 8.280 nan 0.000 0.611 371 P HA -0.212 nan 4.420 nan 0.000 0.215 371 P C 1.442 178.791 177.300 0.081 0.000 1.157 371 P CA 1.631 64.777 63.100 0.077 0.000 0.874 371 P CB 0.565 32.292 31.700 0.044 0.000 0.790 372 L N -0.783 120.487 121.223 0.079 0.000 2.093 372 L HA -0.140 4.230 4.340 0.050 0.000 0.208 372 L C 2.657 179.573 176.870 0.077 0.000 1.085 372 L CA 1.536 56.416 54.840 0.066 0.000 0.755 372 L CB -1.067 41.027 42.059 0.059 0.000 0.904 372 L HN -0.074 nan 8.230 nan 0.000 0.435 373 E N 0.477 120.744 120.200 0.112 0.000 2.077 373 E HA -0.174 4.206 4.350 0.050 0.000 0.193 373 E C 2.302 178.945 176.600 0.071 0.000 0.989 373 E CA 1.338 57.793 56.400 0.091 0.000 0.800 373 E CB -0.305 29.455 29.700 0.100 0.000 0.746 373 E HN 0.431 nan 8.360 nan 0.000 0.452 374 A N 0.387 123.258 122.820 0.086 0.000 1.902 374 A HA -0.172 4.178 4.320 0.050 0.000 0.217 374 A C 2.451 180.072 177.584 0.061 0.000 1.181 374 A CA 1.515 53.593 52.037 0.067 0.000 0.623 374 A CB -0.715 18.331 19.000 0.076 0.000 0.818 374 A HN 0.159 nan 8.150 nan 0.000 0.443 375 V N -0.179 119.771 119.914 0.060 0.000 2.358 375 V HA -0.221 3.929 4.120 0.050 0.000 0.246 375 V C 3.291 179.429 176.094 0.074 0.000 1.047 375 V CA 2.419 64.751 62.300 0.053 0.000 1.035 375 V CB -1.437 30.405 31.823 0.032 0.000 0.658 375 V HN 0.719 nan 8.190 nan 0.000 0.452 376 R N -0.350 120.192 120.500 0.070 0.000 2.096 376 R HA -0.162 4.208 4.340 0.050 0.000 0.235 376 R C 1.960 178.338 176.300 0.130 0.000 1.127 376 R CA 2.094 58.254 56.100 0.100 0.000 0.968 376 R CB -0.961 29.381 30.300 0.071 0.000 0.861 376 R HN 0.518 nan 8.270 nan 0.000 0.440 377 M N 0.873 120.521 119.600 0.080 0.000 2.156 377 M HA -0.052 4.458 4.480 0.050 0.000 0.264 377 M C 2.245 178.576 176.300 0.052 0.000 1.067 377 M CA 1.755 57.087 55.300 0.054 0.000 1.131 377 M CB -0.217 32.400 32.600 0.029 0.000 1.368 377 M HN 0.518 nan 8.290 nan 0.000 0.416 378 Q N -1.310 118.527 119.800 0.063 0.000 2.096 378 Q HA -0.269 4.100 4.340 0.050 0.000 0.204 378 Q C 2.139 178.183 176.000 0.073 0.000 0.982 378 Q CA 2.110 57.947 55.803 0.056 0.000 0.850 378 Q CB -0.582 28.190 28.738 0.057 0.000 0.901 378 Q HN 0.753 nan 8.270 nan 0.000 0.422 379 H N 0.694 119.774 119.070 0.017 0.000 2.293 379 H HA -0.096 4.489 4.556 0.048 0.000 0.300 379 H C 1.908 177.248 175.328 0.020 0.000 1.082 379 H CA 1.669 57.730 56.048 0.021 0.000 1.308 379 H CB -0.278 29.498 29.762 0.023 0.000 1.375 379 H HN 0.102 nan 8.280 nan 0.000 0.495 380 L N -0.247 120.921 121.223 -0.091 0.000 2.012 380 L HA -0.171 4.199 4.340 0.050 0.000 0.210 380 L C 2.625 179.427 176.870 -0.114 0.000 1.073 380 L CA 1.590 56.345 54.840 -0.141 0.000 0.748 380 L CB -0.428 41.622 42.059 -0.014 0.000 0.891 380 L HN 0.359 nan 8.230 nan 0.000 0.431 381 I N -0.265 120.273 120.570 -0.054 0.000 2.202 381 I HA -0.257 3.942 4.170 0.050 0.000 0.242 381 I C 2.854 178.947 176.117 -0.041 0.000 1.091 381 I CA 1.078 62.356 61.300 -0.036 0.000 1.368 381 I CB -0.562 37.430 38.000 -0.013 0.000 1.058 381 I HN 0.188 nan 8.210 nan 0.000 0.410 382 A N 0.898 123.693 122.820 -0.042 0.000 1.892 382 A HA -0.291 4.059 4.320 0.050 0.000 0.218 382 A C 2.443 179.998 177.584 -0.048 0.000 1.188 382 A CA 2.138 54.158 52.037 -0.029 0.000 0.631 382 A CB -0.756 18.238 19.000 -0.009 0.000 0.822 382 A HN 0.340 nan 8.150 nan 0.000 0.447 383 R N -0.619 119.811 120.500 -0.117 0.000 2.083 383 R HA -0.149 4.221 4.340 0.050 0.000 0.237 383 R C 2.166 178.430 176.300 -0.059 0.000 1.137 383 R CA 1.629 57.657 56.100 -0.119 0.000 0.951 383 R CB -0.202 29.957 30.300 -0.236 0.000 0.851 383 R HN 0.569 nan 8.270 nan 0.000 0.434 384 E N 0.139 120.305 120.200 -0.057 0.000 2.058 384 E HA -0.200 4.179 4.350 0.050 0.000 0.194 384 E C 1.930 178.533 176.600 0.004 0.000 0.997 384 E CA 1.426 57.812 56.400 -0.024 0.000 0.801 384 E CB -0.328 29.356 29.700 -0.027 0.000 0.746 384 E HN 0.454 nan 8.360 nan 0.000 0.450 385 A N 1.405 124.228 122.820 0.006 0.000 1.933 385 A HA -0.220 4.129 4.320 0.050 0.000 0.218 385 A C 2.029 179.645 177.584 0.054 0.000 1.175 385 A CA 1.619 53.673 52.037 0.029 0.000 0.628 385 A CB -0.500 18.513 19.000 0.021 0.000 0.814 385 A HN 0.222 nan 8.150 nan 0.000 0.444 386 E N -0.337 119.894 120.200 0.051 0.000 2.118 386 E HA -0.126 4.253 4.350 0.050 0.000 0.195 386 E C 2.148 178.848 176.600 0.166 0.000 0.992 386 E CA 1.049 57.504 56.400 0.091 0.000 0.804 386 E CB -0.248 29.492 29.700 0.067 0.000 0.741 386 E HN 0.641 nan 8.360 nan 0.000 0.458 387 A N 0.724 123.622 122.820 0.131 0.000 2.067 387 A HA 0.112 4.461 4.320 0.050 0.000 0.217 387 A C 2.145 179.853 177.584 0.206 0.000 1.156 387 A CA 1.123 53.264 52.037 0.173 0.000 0.683 387 A CB -0.094 18.962 19.000 0.092 0.000 0.808 387 A HN 0.251 nan 8.150 nan 0.000 0.455 388 A N -0.586 122.325 122.820 0.153 0.000 2.251 388 A HA 0.396 4.746 4.320 0.050 0.000 0.209 388 A C 0.789 178.550 177.584 0.294 0.000 1.187 388 A CA -0.312 51.824 52.037 0.166 0.000 0.823 388 A CB -0.386 18.657 19.000 0.072 0.000 0.846 388 A HN 0.435 nan 8.150 nan 0.000 0.486 389 I N -0.101 120.564 120.570 0.157 0.000 2.752 389 I HA -0.113 4.087 4.170 0.050 0.000 0.287 389 I C 0.316 176.424 176.117 -0.016 0.000 1.188 389 I CA 0.109 61.399 61.300 -0.016 0.000 1.427 389 I CB 0.351 38.143 38.000 -0.347 0.000 1.365 389 I HN 0.338 nan 8.210 nan 0.000 0.585 390 Y N 6.450 126.583 120.300 -0.278 0.000 2.714 390 Y HA 0.167 4.747 4.550 0.051 0.000 0.333 390 Y C 1.018 176.775 175.900 -0.238 0.000 1.220 390 Y CA -0.728 57.086 58.100 -0.477 0.000 1.513 390 Y CB -0.564 37.581 38.460 -0.526 0.000 1.435 390 Y HN 0.505 nan 8.280 nan 0.000 0.489 391 H N 1.917 120.944 119.070 -0.073 0.000 2.421 391 H HA -0.165 4.419 4.556 0.046 0.000 0.298 391 H C 1.939 177.047 175.328 -0.366 0.000 1.087 391 H CA 1.799 57.761 56.048 -0.144 0.000 1.330 391 H CB 0.140 29.858 29.762 -0.073 0.000 1.388 391 H HN 0.564 nan 8.280 nan 0.000 0.526 392 L N 0.882 121.869 121.223 -0.392 0.000 1.990 392 L HA -0.269 4.101 4.340 0.050 0.000 0.213 392 L C 2.341 178.928 176.870 -0.472 0.000 1.072 392 L CA 1.957 56.518 54.840 -0.464 0.000 0.755 392 L CB -0.717 41.049 42.059 -0.489 0.000 0.889 392 L HN 0.326 nan 8.230 nan 0.000 0.432 393 Q N -1.554 117.780 119.800 -0.776 0.000 2.083 393 Q HA -0.188 4.182 4.340 0.050 0.000 0.198 393 Q C 2.236 178.101 176.000 -0.224 0.000 0.969 393 Q CA 1.524 57.049 55.803 -0.464 0.000 0.838 393 Q CB -0.210 28.267 28.738 -0.436 0.000 0.900 393 Q HN 0.485 nan 8.270 nan 0.000 0.436 394 L N 0.257 121.371 121.223 -0.181 0.000 1.989 394 L HA -0.153 4.216 4.340 0.050 0.000 0.211 394 L C 2.025 178.932 176.870 0.062 0.000 1.071 394 L CA 1.889 56.704 54.840 -0.042 0.000 0.749 394 L CB -0.896 41.153 42.059 -0.015 0.000 0.890 394 L HN 0.392 nan 8.230 nan 0.000 0.431 395 F N 0.398 120.305 119.950 -0.073 0.000 2.102 395 F HA -0.204 4.346 4.527 0.038 0.000 0.298 395 F C 2.505 178.301 175.800 -0.007 0.000 1.105 395 F CA 2.133 60.140 58.000 0.011 0.000 1.239 395 F CB -0.425 38.530 39.000 -0.076 0.000 0.991 395 F HN 0.253 nan 8.300 nan 0.000 0.474 396 E N 0.567 120.666 120.200 -0.169 0.000 2.085 396 E HA -0.272 4.107 4.350 0.050 0.000 0.194 396 E C 1.811 178.302 176.600 -0.182 0.000 0.994 396 E CA 1.778 58.038 56.400 -0.233 0.000 0.801 396 E CB -1.018 28.590 29.700 -0.153 0.000 0.743 396 E HN 0.734 nan 8.360 nan 0.000 0.453 397 E N -0.337 119.790 120.200 -0.121 0.000 2.152 397 E HA 0.018 4.398 4.350 0.050 0.000 0.192 397 E C 2.326 178.886 176.600 -0.067 0.000 0.983 397 E CA 0.800 57.149 56.400 -0.085 0.000 0.818 397 E CB -0.093 29.566 29.700 -0.069 0.000 0.758 397 E HN 0.509 nan 8.360 nan 0.000 0.467 398 L N 0.438 121.630 121.223 -0.051 0.000 2.056 398 L HA -0.137 4.233 4.340 0.050 0.000 0.207 398 L C 2.538 179.405 176.870 -0.004 0.000 1.078 398 L CA 1.024 55.862 54.840 -0.002 0.000 0.749 398 L CB -0.306 41.809 42.059 0.094 0.000 0.901 398 L HN 0.032 nan 8.230 nan 0.000 0.433 399 R N 0.041 120.461 120.500 -0.134 0.000 2.083 399 R HA -0.205 4.165 4.340 0.050 0.000 0.237 399 R C 2.762 179.015 176.300 -0.078 0.000 1.137 399 R CA 2.039 58.046 56.100 -0.155 0.000 0.951 399 R CB -0.608 29.456 30.300 -0.393 0.000 0.851 399 R HN 0.348 nan 8.270 nan 0.000 0.434 400 R N 0.702 121.147 120.500 -0.092 0.000 2.092 400 R HA 0.037 4.407 4.340 0.050 0.000 0.231 400 R C 2.361 178.643 176.300 -0.031 0.000 1.119 400 R CA 1.741 57.806 56.100 -0.059 0.000 0.970 400 R CB -1.803 28.459 30.300 -0.063 0.000 0.864 400 R HN 0.329 nan 8.270 nan 0.000 0.440 401 L N -0.170 121.037 121.223 -0.026 0.000 2.554 401 L HA 0.756 5.126 4.340 0.050 0.000 0.226 401 L C 1.765 178.636 176.870 0.002 0.000 1.137 401 L CA 0.800 55.632 54.840 -0.014 0.000 0.863 401 L CB -1.603 40.444 42.059 -0.020 0.000 0.985 401 L HN 0.790 nan 8.230 nan 0.000 0.451 402 A N 0.629 123.460 122.820 0.020 0.000 2.450 402 A HA 0.550 4.900 4.320 0.050 0.000 0.255 402 A C -0.926 176.682 177.584 0.039 0.000 1.096 402 A CA -0.840 51.227 52.037 0.050 0.000 0.778 402 A CB -0.798 18.278 19.000 0.127 0.000 1.031 402 A HN 0.545 nan 8.150 nan 0.000 0.494 408 P HA -0.064 nan 4.420 nan 0.000 0.218 408 P C 1.390 178.705 177.300 0.025 0.000 1.149 408 P CA 1.498 64.605 63.100 0.011 0.000 0.817 408 P CB 0.176 31.870 31.700 -0.009 0.000 0.785 409 T N -2.679 111.881 114.554 0.011 0.000 2.821 409 T HA -0.140 4.240 4.350 0.050 0.000 0.267 409 T C 1.852 176.643 174.700 0.151 0.000 1.046 409 T CA 1.187 63.306 62.100 0.032 0.000 1.139 409 T CB -0.692 68.129 68.868 -0.079 0.000 0.871 409 T HN -0.028 nan 8.240 nan 0.000 0.454 410 E N 1.732 122.006 120.200 0.124 0.000 2.106 410 E HA 0.159 4.539 4.350 0.050 0.000 0.192 410 E C 2.345 179.001 176.600 0.093 0.000 0.984 410 E CA 1.213 57.710 56.400 0.163 0.000 0.806 410 E CB -0.787 29.007 29.700 0.157 0.000 0.750 410 E HN 0.652 nan 8.360 nan 0.000 0.458 411 A N -0.584 122.271 122.820 0.058 0.000 1.930 411 A HA -0.142 4.208 4.320 0.050 0.000 0.217 411 A C 2.381 179.978 177.584 0.021 0.000 1.175 411 A CA 1.932 53.980 52.037 0.019 0.000 0.627 411 A CB -0.847 18.165 19.000 0.020 0.000 0.815 411 A HN 0.304 nan 8.150 nan 0.000 0.443 412 T N 0.105 114.701 114.554 0.069 0.000 2.821 412 T HA 0.044 4.424 4.350 0.050 0.000 0.267 412 T C 2.212 176.960 174.700 0.080 0.000 1.046 412 T CA 1.393 63.549 62.100 0.094 0.000 1.139 412 T CB -0.337 68.633 68.868 0.170 0.000 0.871 412 T HN 0.570 nan 8.240 nan 0.000 0.454 413 A N 0.711 123.597 122.820 0.109 0.000 1.873 413 A HA -0.003 4.347 4.320 0.050 0.000 0.215 413 A C 2.539 180.080 177.584 -0.071 0.000 1.186 413 A CA 1.250 53.320 52.037 0.055 0.000 0.616 413 A CB -1.101 18.005 19.000 0.177 0.000 0.823 413 A HN 0.333 nan 8.150 nan 0.000 0.442 414 V N 0.112 119.886 119.914 -0.234 0.000 2.427 414 V HA -0.104 4.045 4.120 0.050 0.000 0.248 414 V C 2.433 178.467 176.094 -0.099 0.000 1.051 414 V CA 2.366 64.412 62.300 -0.422 0.000 1.048 414 V CB -0.847 30.599 31.823 -0.629 0.000 0.666 414 V HN 0.553 nan 8.190 nan 0.000 0.456 415 G N -0.834 107.932 108.800 -0.056 0.000 2.418 415 G HA2 -0.205 3.785 3.960 0.050 0.000 0.217 415 G HA3 -0.205 3.785 3.960 0.050 0.000 0.217 415 G C 1.765 176.649 174.900 -0.027 0.000 1.158 415 G CA 0.975 46.068 45.100 -0.010 0.000 0.771 415 G HN 0.712 nan 8.290 nan 0.000 0.545 416 A N 0.137 122.928 122.820 -0.048 0.000 1.902 416 A HA 0.074 4.424 4.320 0.050 0.000 0.217 416 A C 2.606 180.103 177.584 -0.144 0.000 1.181 416 A CA 1.835 53.822 52.037 -0.083 0.000 0.623 416 A CB -0.623 18.323 19.000 -0.090 0.000 0.818 416 A HN 0.253 nan 8.150 nan 0.000 0.443 417 V N -0.039 119.781 119.914 -0.156 0.000 2.295 417 V HA -0.247 3.903 4.120 0.050 0.000 0.246 417 V C 2.577 178.444 176.094 -0.378 0.000 1.049 417 V CA 2.427 64.543 62.300 -0.307 0.000 1.024 417 V CB -0.726 30.985 31.823 -0.186 0.000 0.648 417 V HN 0.747 nan 8.190 nan 0.000 0.447 418 E N 0.899 121.023 120.200 -0.126 0.000 2.058 418 E HA -0.229 4.151 4.350 0.050 0.000 0.194 418 E C 2.148 178.744 176.600 -0.007 0.000 0.997 418 E CA 1.865 58.282 56.400 0.028 0.000 0.801 418 E CB -0.554 29.255 29.700 0.182 0.000 0.746 418 E HN 0.499 nan 8.360 nan 0.000 0.450 419 A N 0.301 123.093 122.820 -0.047 0.000 1.917 419 A HA -0.251 4.099 4.320 0.050 0.000 0.219 419 A C 2.427 179.950 177.584 -0.101 0.000 1.182 419 A CA 2.665 54.669 52.037 -0.053 0.000 0.633 419 A CB -1.180 17.786 19.000 -0.058 0.000 0.819 419 A HN 0.471 nan 8.150 nan 0.000 0.448 420 S N -1.243 114.330 115.700 -0.211 0.000 2.402 420 S HA -0.103 4.397 4.470 0.050 0.000 0.229 420 S C 1.650 176.073 174.600 -0.296 0.000 1.021 420 S CA 1.366 59.392 58.200 -0.290 0.000 0.974 420 S CB -0.700 62.254 63.200 -0.411 0.000 0.800 420 S HN 0.345 nan 8.310 nan 0.000 0.484 421 F N 2.788 122.621 119.950 -0.195 0.000 2.259 421 F HA 0.195 4.747 4.527 0.042 0.000 0.298 421 F C 2.919 178.655 175.800 -0.106 0.000 1.088 421 F CA 0.864 58.755 58.000 -0.181 0.000 1.358 421 F CB -0.958 37.899 39.000 -0.238 0.000 1.040 421 F HN 0.418 nan 8.300 nan 0.000 0.505 422 K N -0.091 120.361 120.400 0.086 0.000 2.062 422 K HA -0.115 4.235 4.320 0.050 0.000 0.205 422 K C 1.970 178.581 176.600 0.019 0.000 1.051 422 K CA 1.486 57.803 56.287 0.050 0.000 0.941 422 K CB -1.917 30.603 32.500 0.033 0.000 0.719 422 K HN 0.588 nan 8.250 nan 0.000 0.440 423 C N -3.510 115.783 119.300 -0.011 0.000 2.906 423 C HA 0.624 5.114 4.460 0.050 0.000 0.274 423 C C 1.724 176.696 174.990 -0.030 0.000 1.257 423 C CA -0.802 58.203 59.018 -0.022 0.000 1.695 423 C CB -1.500 26.217 27.740 -0.038 0.000 1.958 423 C HN 1.352 nan 8.230 nan 0.000 0.619 424 C N 2.849 122.130 119.300 -0.031 0.000 4.167 424 C HA 0.089 4.579 4.460 0.050 0.000 0.302 424 C C 1.051 176.005 174.990 -0.060 0.000 1.384 424 C CA 0.686 59.681 59.018 -0.038 0.000 2.041 424 C CB -3.253 24.483 27.740 -0.006 0.000 1.303 424 C HN 1.164 nan 8.230 nan 0.000 0.718 425 S N 0.181 115.824 115.700 -0.096 0.000 2.576 425 S HA 0.524 5.024 4.470 0.050 0.000 0.272 425 S C 1.433 175.990 174.600 -0.071 0.000 1.352 425 S CA 0.700 58.842 58.200 -0.098 0.000 1.021 425 S CB 1.432 64.554 63.200 -0.130 0.000 0.887 425 S HN 2.172 nan 8.310 nan 0.000 0.542 426 G N 0.285 109.062 108.800 -0.037 0.000 2.572 426 G HA2 0.465 4.455 3.960 0.050 0.000 0.216 426 G HA3 0.465 4.455 3.960 0.050 0.000 0.216 426 G C 0.325 175.312 174.900 0.145 0.000 1.133 426 G CA 0.330 45.493 45.100 0.104 0.000 0.791 426 G HN 1.415 nan 8.290 nan 0.000 0.538 427 A N -0.976 121.851 122.820 0.012 0.000 2.567 427 A HA 0.627 4.976 4.320 0.050 0.000 0.291 427 A C -1.733 175.808 177.584 -0.071 0.000 1.048 427 A CA -0.705 51.344 52.037 0.019 0.000 0.661 427 A CB 0.508 19.649 19.000 0.235 0.000 1.288 427 A HN 0.135 nan 8.150 nan 0.000 0.424 428 I N 1.520 122.048 120.570 -0.069 0.000 2.382 428 I HA 0.367 4.567 4.170 0.050 0.000 0.286 428 I C -0.833 175.254 176.117 -0.051 0.000 1.002 428 I CA -0.288 60.958 61.300 -0.091 0.000 1.135 428 I CB 1.391 39.316 38.000 -0.125 0.000 1.288 428 I HN 0.463 nan 8.210 nan 0.000 0.448 429 I N 7.000 127.542 120.570 -0.046 0.000 2.342 429 I HA 0.316 4.516 4.170 0.050 0.000 0.291 429 I C -0.396 175.692 176.117 -0.049 0.000 1.010 429 I CA -0.604 60.688 61.300 -0.013 0.000 1.308 429 I CB 1.397 39.397 38.000 0.000 0.000 1.400 429 I HN 0.207 nan 8.210 nan 0.000 0.488 430 V N 7.404 127.288 119.914 -0.049 0.000 2.444 430 V HA 0.375 4.525 4.120 0.050 0.000 0.294 430 V C -0.005 176.086 176.094 -0.006 0.000 1.022 430 V CA -0.668 61.569 62.300 -0.105 0.000 0.850 430 V CB 1.795 33.478 31.823 -0.234 0.000 0.992 430 V HN 0.472 nan 8.190 nan 0.000 0.426 431 L N 4.121 125.379 121.223 0.059 0.000 2.281 431 L HA 0.662 5.032 4.340 0.050 0.000 0.285 431 L C 0.224 177.190 176.870 0.160 0.000 1.074 431 L CA 0.259 55.162 54.840 0.104 0.000 0.817 431 L CB 1.322 43.442 42.059 0.102 0.000 1.168 431 L HN 0.740 nan 8.230 nan 0.000 0.434 432 T N 1.236 115.855 114.554 0.109 0.000 2.993 432 T HA 0.181 4.561 4.350 0.050 0.000 0.312 432 T C 0.381 175.113 174.700 0.054 0.000 1.115 432 T CA -0.487 61.673 62.100 0.100 0.000 1.027 432 T CB 1.993 70.892 68.868 0.052 0.000 1.116 432 T HN 0.457 nan 8.240 nan 0.000 0.464 433 K N 1.734 122.160 120.400 0.043 0.000 2.078 433 K HA 0.087 4.437 4.320 0.050 0.000 0.203 433 K C 2.613 179.216 176.600 0.005 0.000 1.043 433 K CA 1.547 57.850 56.287 0.027 0.000 0.960 433 K CB -0.571 31.946 32.500 0.028 0.000 0.761 433 K HN 0.836 nan 8.250 nan 0.000 0.448 434 S N -1.280 114.411 115.700 -0.015 0.000 2.501 434 S HA 0.216 4.716 4.470 0.050 0.000 0.220 434 S C 1.700 176.242 174.600 -0.097 0.000 0.997 434 S CA 1.042 59.224 58.200 -0.029 0.000 0.919 434 S CB 0.478 63.664 63.200 -0.023 0.000 0.778 434 S HN 0.744 nan 8.310 nan 0.000 0.523 435 G N 1.163 109.859 108.800 -0.173 0.000 2.258 435 G HA2 -0.384 3.606 3.960 0.050 0.000 0.233 435 G HA3 -0.384 3.606 3.960 0.050 0.000 0.233 435 G C 1.096 175.455 174.900 -0.903 0.000 1.006 435 G CA 0.862 45.708 45.100 -0.423 0.000 0.620 435 G HN 0.684 nan 8.290 nan 0.000 0.511 436 R N -0.438 119.735 120.500 -0.545 0.000 2.112 436 R HA -0.198 4.171 4.340 0.050 0.000 0.242 436 R C 2.128 178.331 176.300 -0.161 0.000 1.137 436 R CA 2.508 58.395 56.100 -0.354 0.000 0.944 436 R CB -1.449 28.802 30.300 -0.081 0.000 0.857 436 R HN 1.024 nan 8.270 nan 0.000 0.435 437 Y N 0.842 121.020 120.300 -0.202 0.000 2.151 437 Y HA -0.063 4.513 4.550 0.044 0.000 0.284 437 Y C 2.579 178.424 175.900 -0.092 0.000 1.166 437 Y CA 1.413 59.454 58.100 -0.097 0.000 1.163 437 Y CB -1.257 37.171 38.460 -0.054 0.000 0.974 437 Y HN 0.408 nan 8.280 nan 0.000 0.511 438 A N -0.969 121.774 122.820 -0.128 0.000 1.929 438 A HA -0.167 4.183 4.320 0.050 0.000 0.216 438 A C 1.975 179.502 177.584 -0.096 0.000 1.176 438 A CA 1.452 53.396 52.037 -0.156 0.000 0.628 438 A CB -1.145 17.789 19.000 -0.110 0.000 0.816 438 A HN 0.729 nan 8.150 nan 0.000 0.444 439 H N -0.678 118.218 119.070 -0.291 0.000 2.352 439 H HA -0.169 4.433 4.556 0.077 0.000 0.299 439 H C 2.287 177.496 175.328 -0.199 0.000 1.097 439 H CA 1.425 57.148 56.048 -0.543 0.000 1.311 439 H CB 0.003 29.340 29.762 -0.709 0.000 1.377 439 H HN 0.594 nan 8.280 nan 0.000 0.504 440 Q N 0.317 120.163 119.800 0.078 0.000 2.124 440 Q HA -0.104 4.265 4.340 0.050 0.000 0.202 440 Q C 2.545 178.677 176.000 0.221 0.000 0.977 440 Q CA 1.252 57.151 55.803 0.161 0.000 0.850 440 Q CB 0.182 29.062 28.738 0.237 0.000 0.901 440 Q HN 0.287 nan 8.270 nan 0.000 0.429 441 V N 0.598 120.584 119.914 0.120 0.000 2.379 441 V HA -0.214 3.936 4.120 0.050 0.000 0.245 441 V C 2.202 178.389 176.094 0.155 0.000 1.044 441 V CA 1.676 64.053 62.300 0.128 0.000 1.036 441 V CB -0.820 30.977 31.823 -0.043 0.000 0.664 441 V HN 0.371 nan 8.190 nan 0.000 0.453 442 A N 0.146 123.021 122.820 0.092 0.000 1.972 442 A HA -0.194 4.156 4.320 0.050 0.000 0.219 442 A C 2.474 180.135 177.584 0.129 0.000 1.169 442 A CA 1.759 53.867 52.037 0.117 0.000 0.635 442 A CB -0.476 18.612 19.000 0.147 0.000 0.810 442 A HN 0.414 nan 8.150 nan 0.000 0.446 443 R N -1.989 118.554 120.500 0.072 0.000 2.193 443 R HA -0.084 4.285 4.340 0.050 0.000 0.229 443 R C 1.317 177.496 176.300 -0.202 0.000 1.110 443 R CA 1.304 57.361 56.100 -0.072 0.000 0.988 443 R CB -1.201 28.990 30.300 -0.181 0.000 0.871 443 R HN 0.876 nan 8.270 nan 0.000 0.458 444 Y N 0.129 120.535 120.300 0.176 0.000 2.466 444 Y HA 0.331 4.947 4.550 0.109 0.000 0.272 444 Y C 0.670 176.744 175.900 0.290 0.000 1.169 444 Y CA -0.562 57.702 58.100 0.273 0.000 1.285 444 Y CB 0.209 38.878 38.460 0.349 0.000 1.078 444 Y HN -0.137 nan 8.280 nan 0.000 0.523 445 R N -0.268 120.397 120.500 0.275 0.000 3.205 445 R HA -0.152 4.218 4.340 0.050 0.000 0.249 445 R C -2.895 173.564 176.300 0.265 0.000 0.937 445 R CA 0.173 56.421 56.100 0.247 0.000 0.641 445 R CB -2.237 28.212 30.300 0.247 0.000 1.114 445 R HN 0.306 nan 8.270 nan 0.000 0.451 446 P HA 0.028 nan 4.420 nan 0.000 0.272 446 P C 0.747 177.948 177.300 -0.166 0.000 1.230 446 P CA -0.268 62.658 63.100 -0.289 0.000 0.788 446 P CB 0.654 32.124 31.700 -0.383 0.000 0.949 447 R N 1.782 122.040 120.500 -0.404 0.000 2.062 447 R HA 0.025 4.394 4.340 0.050 0.000 0.229 447 R C 0.838 177.008 176.300 -0.217 0.000 1.128 447 R CA 0.705 56.614 56.100 -0.319 0.000 0.960 447 R CB -0.614 29.400 30.300 -0.476 0.000 0.855 447 R HN 0.609 nan 8.270 nan 0.000 0.432 448 A N 2.893 125.540 122.820 -0.288 0.000 2.498 448 A HA 0.228 4.578 4.320 0.050 0.000 0.239 448 A C -2.160 175.319 177.584 -0.175 0.000 1.068 448 A CA -1.178 50.730 52.037 -0.215 0.000 0.766 448 A CB -0.070 18.794 19.000 -0.227 0.000 1.003 448 A HN 0.317 nan 8.150 nan 0.000 0.497 449 P HA 0.184 nan 4.420 nan 0.000 0.269 449 P C -0.742 176.508 177.300 -0.084 0.000 1.209 449 P CA 0.277 63.270 63.100 -0.178 0.000 0.776 449 P CB 0.505 31.960 31.700 -0.408 0.000 0.876 450 I N 3.382 123.943 120.570 -0.015 0.000 2.307 450 I HA 0.283 4.483 4.170 0.050 0.000 0.287 450 I C 0.616 176.791 176.117 0.097 0.000 1.054 450 I CA -0.626 60.684 61.300 0.017 0.000 1.218 450 I CB 0.305 38.312 38.000 0.012 0.000 1.398 450 I HN 0.104 nan 8.210 nan 0.000 0.475 451 I N 6.106 126.746 120.570 0.116 0.000 2.308 451 I HA 0.277 4.476 4.170 0.050 0.000 0.293 451 I C 0.695 176.882 176.117 0.116 0.000 1.078 451 I CA -0.062 61.357 61.300 0.199 0.000 1.292 451 I CB 0.862 39.003 38.000 0.235 0.000 1.423 451 I HN 0.595 nan 8.210 nan 0.000 0.493 452 A N 7.350 130.232 122.820 0.104 0.000 2.294 452 A HA 0.541 4.891 4.320 0.050 0.000 0.316 452 A C -0.230 177.401 177.584 0.078 0.000 1.359 452 A CA -0.438 51.631 52.037 0.054 0.000 0.956 452 A CB 0.304 19.317 19.000 0.022 0.000 1.155 452 A HN 0.481 nan 8.150 nan 0.000 0.544 453 V N 3.207 123.178 119.914 0.096 0.000 2.368 453 V HA 0.494 4.643 4.120 0.050 0.000 0.266 453 V C 0.648 176.812 176.094 0.116 0.000 1.045 453 V CA 0.078 62.469 62.300 0.151 0.000 0.899 453 V CB 0.793 32.726 31.823 0.183 0.000 1.006 453 V HN 0.903 nan 8.190 nan 0.000 0.470 454 T N 4.491 119.112 114.554 0.113 0.000 2.906 454 T HA 0.436 4.816 4.350 0.050 0.000 0.295 454 T C 0.717 175.454 174.700 0.062 0.000 1.061 454 T CA -0.668 61.475 62.100 0.073 0.000 1.000 454 T CB 1.690 70.588 68.868 0.050 0.000 1.103 454 T HN 0.638 nan 8.240 nan 0.000 0.486 455 R N 1.525 122.046 120.500 0.034 0.000 2.300 455 R HA 0.186 4.556 4.340 0.050 0.000 0.199 455 R C 0.371 176.678 176.300 0.012 0.000 0.920 455 R CA -0.157 55.949 56.100 0.009 0.000 1.046 455 R CB 0.159 30.456 30.300 -0.005 0.000 0.984 455 R HN 0.378 nan 8.270 nan 0.000 0.493 456 N N 1.554 120.268 118.700 0.024 0.000 2.420 456 N HA 0.080 4.850 4.740 0.050 0.000 0.249 456 N C -2.100 173.431 175.510 0.034 0.000 1.033 456 N CA -2.150 50.914 53.050 0.024 0.000 0.944 456 N CB 1.715 40.216 38.487 0.024 0.000 1.113 456 N HN -0.183 nan 8.380 nan 0.000 0.502 457 P HA -0.124 nan 4.420 nan 0.000 0.217 457 P C 1.159 178.494 177.300 0.058 0.000 1.150 457 P CA 1.091 64.222 63.100 0.052 0.000 0.832 457 P CB 0.406 32.130 31.700 0.039 0.000 0.787 458 Q N -0.720 119.106 119.800 0.045 0.000 2.079 458 Q HA -0.117 4.253 4.340 0.050 0.000 0.200 458 Q C 1.813 177.847 176.000 0.056 0.000 0.974 458 Q CA 1.856 57.688 55.803 0.048 0.000 0.840 458 Q CB -0.618 28.143 28.738 0.038 0.000 0.898 458 Q HN 0.105 nan 8.270 nan 0.000 0.430 459 T N 0.738 115.322 114.554 0.050 0.000 2.699 459 T HA -0.202 4.178 4.350 0.050 0.000 0.268 459 T C 1.756 176.480 174.700 0.040 0.000 1.036 459 T CA 1.378 63.509 62.100 0.052 0.000 1.147 459 T CB -0.424 68.462 68.868 0.030 0.000 0.862 459 T HN 0.487 nan 8.240 nan 0.000 0.446 460 A N 1.645 124.482 122.820 0.029 0.000 1.940 460 A HA -0.146 4.204 4.320 0.050 0.000 0.219 460 A C 2.385 179.926 177.584 -0.072 0.000 1.176 460 A CA 1.489 53.520 52.037 -0.009 0.000 0.631 460 A CB -0.428 18.601 19.000 0.049 0.000 0.814 460 A HN 0.466 nan 8.150 nan 0.000 0.446 461 R N -0.915 119.594 120.500 0.015 0.000 2.075 461 R HA -0.042 4.328 4.340 0.050 0.000 0.226 461 R C 2.331 178.682 176.300 0.086 0.000 1.114 461 R CA 1.344 57.483 56.100 0.064 0.000 0.972 461 R CB -0.305 30.057 30.300 0.103 0.000 0.869 461 R HN 0.641 nan 8.270 nan 0.000 0.437 462 Q N 0.304 120.158 119.800 0.091 0.000 2.297 462 Q HA 0.011 4.381 4.340 0.050 0.000 0.204 462 Q C 1.995 178.104 176.000 0.182 0.000 0.962 462 Q CA 1.007 56.894 55.803 0.140 0.000 0.879 462 Q CB 0.066 28.895 28.738 0.152 0.000 0.947 462 Q HN 0.331 nan 8.270 nan 0.000 0.462 463 A N 0.560 123.454 122.820 0.124 0.000 2.070 463 A HA -0.200 4.150 4.320 0.050 0.000 0.220 463 A C 1.404 179.074 177.584 0.143 0.000 1.159 463 A CA 1.027 53.169 52.037 0.175 0.000 0.656 463 A CB -0.542 18.485 19.000 0.045 0.000 0.800 463 A HN 0.363 nan 8.150 nan 0.000 0.453 464 H N -0.318 118.832 119.070 0.134 0.000 2.489 464 H HA -0.040 4.544 4.556 0.046 0.000 0.295 464 H C 1.752 177.131 175.328 0.085 0.000 1.082 464 H CA 1.225 57.328 56.048 0.092 0.000 1.295 464 H CB -0.208 29.584 29.762 0.050 0.000 1.380 464 H HN 0.459 nan 8.280 nan 0.000 0.548 465 L N -0.190 121.141 121.223 0.179 0.000 2.362 465 L HA -0.124 4.246 4.340 0.050 0.000 0.219 465 L C 0.103 176.867 176.870 -0.176 0.000 1.134 465 L CA 0.602 55.427 54.840 -0.026 0.000 0.807 465 L CB -0.120 41.852 42.059 -0.146 0.000 0.927 465 L HN 0.132 nan 8.230 nan 0.000 0.447 466 Y N -0.643 119.666 120.300 0.014 0.000 2.341 466 Y HA 0.355 4.880 4.550 -0.043 0.000 0.337 466 Y C 0.607 176.535 175.900 0.047 0.000 1.014 466 Y CA -1.148 56.953 58.100 0.002 0.000 1.111 466 Y CB 0.883 39.334 38.460 -0.015 0.000 1.194 466 Y HN -0.101 nan 8.280 nan 0.000 0.462 467 R N 1.616 122.212 120.500 0.161 0.000 2.538 467 R HA 0.303 4.673 4.340 0.050 0.000 0.282 467 R C 1.116 177.502 176.300 0.142 0.000 1.009 467 R CA 1.362 57.539 56.100 0.127 0.000 1.063 467 R CB -0.396 29.962 30.300 0.097 0.000 0.945 467 R HN 0.965 nan 8.270 nan 0.000 0.414 468 G N 3.815 112.688 108.800 0.121 0.000 2.241 468 G HA2 -0.281 3.709 3.960 0.050 0.000 0.244 468 G HA3 -0.281 3.709 3.960 0.050 0.000 0.244 468 G C 0.226 175.194 174.900 0.113 0.000 0.998 468 G CA 0.138 45.292 45.100 0.090 0.000 0.621 468 G HN 0.574 nan 8.290 nan 0.000 0.519 469 I N 1.299 121.963 120.570 0.156 0.000 2.379 469 I HA 0.383 4.583 4.170 0.050 0.000 0.290 469 I C -0.068 176.167 176.117 0.197 0.000 1.063 469 I CA -0.440 60.953 61.300 0.153 0.000 1.351 469 I CB 0.521 38.608 38.000 0.144 0.000 1.410 469 I HN 0.120 nan 8.210 nan 0.000 0.505 470 F N 10.593 130.572 119.950 0.048 0.000 2.293 470 F HA 0.468 5.023 4.527 0.046 0.000 0.370 470 F C -2.223 173.602 175.800 0.041 0.000 1.090 470 F CA -2.711 55.337 58.000 0.080 0.000 1.133 470 F CB 0.730 39.806 39.000 0.128 0.000 1.360 470 F HN 0.245 nan 8.300 nan 0.000 0.489 471 P HA 0.265 nan 4.420 nan 0.000 0.284 471 P C -1.242 175.945 177.300 -0.189 0.000 1.253 471 P CA -0.167 62.816 63.100 -0.195 0.000 0.800 471 P CB 1.852 33.373 31.700 -0.297 0.000 0.961 472 V N 1.489 121.407 119.914 0.007 0.000 2.656 472 V HA 0.512 4.661 4.120 0.050 0.000 0.307 472 V C -0.761 175.498 176.094 0.274 0.000 1.051 472 V CA -1.216 61.158 62.300 0.123 0.000 0.893 472 V CB 1.892 33.755 31.823 0.066 0.000 0.999 472 V HN 0.289 nan 8.190 nan 0.000 0.426 473 L N 5.957 127.388 121.223 0.345 0.000 2.259 473 L HA 0.586 4.956 4.340 0.050 0.000 0.288 473 L C 0.072 177.042 176.870 0.166 0.000 1.051 473 L CA -0.152 54.830 54.840 0.238 0.000 0.824 473 L CB 0.359 42.536 42.059 0.196 0.000 1.206 473 L HN 1.098 nan 8.230 nan 0.000 0.429 474 C N 5.705 125.036 119.300 0.052 0.000 2.585 474 C HA 0.290 4.780 4.460 0.050 0.000 0.406 474 C C 1.280 176.124 174.990 -0.242 0.000 1.312 474 C CA -0.314 58.523 59.018 -0.302 0.000 1.924 474 C CB -0.496 27.140 27.740 -0.173 0.000 2.578 474 C HN 0.957 nan 8.230 nan 0.000 0.580 475 K N 2.729 122.928 120.400 -0.335 0.000 2.413 475 K HA 0.162 4.512 4.320 0.050 0.000 0.204 475 K C -0.241 176.247 176.600 -0.188 0.000 1.041 475 K CA -0.330 55.832 56.287 -0.208 0.000 1.082 475 K CB 0.256 32.647 32.500 -0.182 0.000 0.871 475 K HN 0.711 nan 8.250 nan 0.000 0.535 476 D N 2.792 123.054 120.400 -0.229 0.000 2.372 476 D HA 0.096 4.766 4.640 0.050 0.000 0.243 476 D C -2.281 173.955 176.300 -0.107 0.000 1.121 476 D CA -1.379 52.524 54.000 -0.161 0.000 0.898 476 D CB 0.676 41.374 40.800 -0.171 0.000 1.202 476 D HN -0.058 nan 8.370 nan 0.000 0.428 477 P HA 0.017 nan 4.420 nan 0.000 0.269 477 P C -0.420 176.853 177.300 -0.045 0.000 1.215 477 P CA -0.417 62.652 63.100 -0.052 0.000 0.780 477 P CB 0.494 32.170 31.700 -0.040 0.000 0.898 478 V N 3.591 123.488 119.914 -0.029 0.000 2.446 478 V HA -0.012 4.138 4.120 0.050 0.000 0.276 478 V C 0.869 176.957 176.094 -0.010 0.000 1.030 478 V CA -0.055 62.235 62.300 -0.016 0.000 1.033 478 V CB -0.431 31.394 31.823 0.003 0.000 0.993 478 V HN 0.465 nan 8.190 nan 0.000 0.477 479 Q N 3.640 123.430 119.800 -0.017 0.000 2.421 479 Q HA 0.131 4.501 4.340 0.050 0.000 0.255 479 Q C 1.152 177.162 176.000 0.017 0.000 1.013 479 Q CA 0.060 55.858 55.803 -0.009 0.000 0.895 479 Q CB 0.972 29.695 28.738 -0.025 0.000 1.271 479 Q HN 0.717 nan 8.270 nan 0.000 0.460 480 E N 0.748 120.962 120.200 0.022 0.000 2.046 480 E HA -0.036 4.344 4.350 0.050 0.000 0.190 480 E C 0.001 176.641 176.600 0.067 0.000 0.982 480 E CA 0.757 57.181 56.400 0.040 0.000 0.800 480 E CB 0.172 29.889 29.700 0.028 0.000 0.756 480 E HN 0.638 nan 8.360 nan 0.000 0.449 481 A N 0.700 123.556 122.820 0.059 0.000 2.354 481 A HA 0.032 4.382 4.320 0.050 0.000 0.281 481 A C 0.230 177.887 177.584 0.122 0.000 1.174 481 A CA -0.272 51.820 52.037 0.092 0.000 0.828 481 A CB -0.053 18.984 19.000 0.062 0.000 1.099 481 A HN 0.449 nan 8.150 nan 0.000 0.516 482 W N 3.586 124.887 121.300 0.002 0.000 2.317 482 W HA -0.257 4.431 4.660 0.047 0.000 0.318 482 W C 1.997 178.521 176.519 0.008 0.000 1.227 482 W CA 2.958 60.305 57.345 0.004 0.000 1.269 482 W CB -0.133 29.328 29.460 0.002 0.000 1.155 482 W HN 0.707 nan 8.180 nan 0.000 0.484 483 A N 0.057 122.910 122.820 0.056 0.000 1.978 483 A HA -0.217 4.133 4.320 0.050 0.000 0.220 483 A C 1.876 179.338 177.584 -0.204 0.000 1.170 483 A CA 1.908 53.845 52.037 -0.167 0.000 0.636 483 A CB -0.701 18.331 19.000 0.054 0.000 0.810 483 A HN 0.380 nan 8.150 nan 0.000 0.448 484 E N -0.244 119.891 120.200 -0.107 0.000 2.107 484 E HA -0.167 4.213 4.350 0.050 0.000 0.191 484 E C 1.568 178.090 176.600 -0.130 0.000 0.982 484 E CA 1.418 57.764 56.400 -0.090 0.000 0.809 484 E CB -0.360 29.317 29.700 -0.038 0.000 0.756 484 E HN 0.754 nan 8.360 nan 0.000 0.459 485 D N 0.148 120.445 120.400 -0.170 0.000 2.149 485 D HA -0.098 4.572 4.640 0.050 0.000 0.201 485 D C 1.972 178.129 176.300 -0.239 0.000 0.972 485 D CA 0.554 54.453 54.000 -0.170 0.000 0.835 485 D CB 0.263 40.981 40.800 -0.137 0.000 0.966 485 D HN -0.110 nan 8.370 nan 0.000 0.476 486 V N 0.728 120.383 119.914 -0.432 0.000 2.261 486 V HA -0.222 3.927 4.120 0.050 0.000 0.246 486 V C 2.189 178.149 176.094 -0.223 0.000 1.047 486 V CA 2.147 64.192 62.300 -0.424 0.000 1.015 486 V CB -0.546 30.828 31.823 -0.749 0.000 0.642 486 V HN 0.400 nan 8.190 nan 0.000 0.446 487 D N -0.362 119.920 120.400 -0.198 0.000 2.144 487 D HA -0.183 4.487 4.640 0.050 0.000 0.199 487 D C 2.152 178.420 176.300 -0.053 0.000 0.984 487 D CA 1.405 55.342 54.000 -0.105 0.000 0.834 487 D CB 0.149 40.897 40.800 -0.086 0.000 0.955 487 D HN 0.346 nan 8.370 nan 0.000 0.465 488 L N 1.358 122.546 121.223 -0.059 0.000 2.046 488 L HA -0.086 4.283 4.340 0.050 0.000 0.208 488 L C 2.541 179.428 176.870 0.028 0.000 1.077 488 L CA 1.486 56.314 54.840 -0.019 0.000 0.747 488 L CB -0.447 41.586 42.059 -0.043 0.000 0.896 488 L HN -0.118 nan 8.230 nan 0.000 0.432 489 R N -1.390 119.115 120.500 0.008 0.000 2.075 489 R HA -0.080 4.290 4.340 0.050 0.000 0.232 489 R C 2.155 178.540 176.300 0.141 0.000 1.126 489 R CA 1.403 57.556 56.100 0.088 0.000 0.963 489 R CB -0.462 29.861 30.300 0.038 0.000 0.858 489 R HN 0.285 nan 8.270 nan 0.000 0.435 490 V N 1.567 121.512 119.914 0.051 0.000 2.287 490 V HA -0.281 3.869 4.120 0.050 0.000 0.248 490 V C 1.477 177.613 176.094 0.070 0.000 1.053 490 V CA 2.064 64.389 62.300 0.041 0.000 1.027 490 V CB -0.595 31.219 31.823 -0.014 0.000 0.646 490 V HN 0.408 nan 8.190 nan 0.000 0.447 491 N N -0.665 118.079 118.700 0.073 0.000 2.309 491 N HA -0.162 4.608 4.740 0.050 0.000 0.182 491 N C 1.650 177.254 175.510 0.158 0.000 1.018 491 N CA 1.133 54.236 53.050 0.088 0.000 0.876 491 N CB -0.227 38.299 38.487 0.065 0.000 0.972 491 N HN 0.499 nan 8.380 nan 0.000 0.434 492 F N 1.899 121.867 119.950 0.029 0.000 2.102 492 F HA -0.078 4.478 4.527 0.049 0.000 0.298 492 F C 2.195 178.043 175.800 0.080 0.000 1.105 492 F CA 1.225 59.252 58.000 0.045 0.000 1.239 492 F CB -0.754 38.266 39.000 0.034 0.000 0.991 492 F HN -0.001 nan 8.300 nan 0.000 0.474 493 A N 0.816 123.617 122.820 -0.031 0.000 1.908 493 A HA -0.221 4.129 4.320 0.050 0.000 0.218 493 A C 2.257 179.884 177.584 0.072 0.000 1.181 493 A CA 2.070 54.070 52.037 -0.061 0.000 0.627 493 A CB -0.757 18.280 19.000 0.061 0.000 0.818 493 A HN 0.439 nan 8.150 nan 0.000 0.445 494 M N 0.044 119.722 119.600 0.130 0.000 2.108 494 M HA -0.151 4.359 4.480 0.050 0.000 0.261 494 M C 1.746 178.161 176.300 0.191 0.000 1.066 494 M CA 1.430 56.883 55.300 0.255 0.000 1.107 494 M CB -1.664 31.010 32.600 0.123 0.000 1.356 494 M HN 0.421 nan 8.290 nan 0.000 0.406 495 N N 0.465 119.197 118.700 0.054 0.000 2.084 495 N HA -0.095 4.675 4.740 0.050 0.000 0.190 495 N C 1.940 177.377 175.510 -0.122 0.000 1.030 495 N CA 1.137 54.184 53.050 -0.005 0.000 0.849 495 N CB -0.678 37.835 38.487 0.043 0.000 1.012 495 N HN 0.164 nan 8.380 nan 0.000 0.423 496 V N 0.970 120.748 119.914 -0.228 0.000 2.287 496 V HA -0.193 3.957 4.120 0.050 0.000 0.248 496 V C 2.448 178.287 176.094 -0.426 0.000 1.053 496 V CA 2.150 64.277 62.300 -0.289 0.000 1.027 496 V CB -1.312 30.334 31.823 -0.295 0.000 0.646 496 V HN 0.369 nan 8.190 nan 0.000 0.447 497 G N -0.653 107.879 108.800 -0.446 0.000 2.418 497 G HA2 -0.270 3.720 3.960 0.050 0.000 0.217 497 G HA3 -0.270 3.720 3.960 0.050 0.000 0.217 497 G C 1.687 175.932 174.900 -1.092 0.000 1.158 497 G CA 1.004 45.493 45.100 -1.019 0.000 0.771 497 G HN 0.471 nan 8.290 nan 0.000 0.545 498 K N 0.395 120.437 120.400 -0.597 0.000 2.057 498 K HA 0.107 4.456 4.320 0.050 0.000 0.206 498 K C 2.912 179.322 176.600 -0.316 0.000 1.050 498 K CA 1.010 57.101 56.287 -0.327 0.000 0.935 498 K CB -0.207 32.249 32.500 -0.073 0.000 0.715 498 K HN 0.255 nan 8.250 nan 0.000 0.439 499 A N 0.984 123.621 122.820 -0.305 0.000 1.969 499 A HA -0.109 4.241 4.320 0.050 0.000 0.218 499 A C 1.761 179.142 177.584 -0.338 0.000 1.169 499 A CA 1.242 53.131 52.037 -0.247 0.000 0.635 499 A CB -0.127 18.765 19.000 -0.180 0.000 0.810 499 A HN 0.082 nan 8.150 nan 0.000 0.445 500 R N -1.345 118.800 120.500 -0.593 0.000 2.317 500 R HA 0.154 4.523 4.340 0.050 0.000 0.208 500 R C 1.195 177.104 176.300 -0.652 0.000 0.914 500 R CA 0.666 56.313 56.100 -0.756 0.000 1.060 500 R CB -0.506 28.948 30.300 -1.409 0.000 1.015 500 R HN 0.811 nan 8.270 nan 0.000 0.498 501 G N 1.003 109.504 108.800 -0.498 0.000 2.147 501 G HA2 -0.265 3.725 3.960 0.050 0.000 0.244 501 G HA3 -0.265 3.725 3.960 0.050 0.000 0.244 501 G C 0.514 175.341 174.900 -0.122 0.000 1.005 501 G CA 0.095 45.043 45.100 -0.252 0.000 0.713 501 G HN 0.232 nan 8.290 nan 0.000 0.515 502 F N -0.209 119.463 119.950 -0.463 0.000 2.259 502 F HA 0.357 4.916 4.527 0.053 0.000 0.298 502 F C 1.462 177.094 175.800 -0.280 0.000 1.088 502 F CA 0.720 58.453 58.000 -0.444 0.000 1.358 502 F CB -0.611 38.018 39.000 -0.618 0.000 1.040 502 F HN 0.419 nan 8.300 nan 0.000 0.505 503 F N -1.339 118.663 119.950 0.087 0.000 2.831 503 F HA 0.600 5.155 4.527 0.047 0.000 0.318 503 F C -0.922 174.875 175.800 -0.005 0.000 1.174 503 F CA -2.399 55.617 58.000 0.027 0.000 0.918 503 F CB 1.094 40.103 39.000 0.016 0.000 1.364 503 F HN -0.206 nan 8.300 nan 0.000 0.475 504 K N -0.019 120.588 120.400 0.344 0.000 2.495 504 K HA 0.471 4.821 4.320 0.050 0.000 0.268 504 K C -1.398 175.292 176.600 0.150 0.000 1.008 504 K CA -1.302 55.105 56.287 0.200 0.000 0.882 504 K CB 2.357 34.911 32.500 0.090 0.000 1.443 504 K HN 0.796 nan 8.250 nan 0.000 0.447 505 K N 0.048 120.506 120.400 0.096 0.000 2.569 505 K HA -0.024 4.325 4.320 0.050 0.000 0.280 505 K C 0.726 177.341 176.600 0.026 0.000 0.984 505 K CA 2.102 58.419 56.287 0.049 0.000 1.064 505 K CB -0.324 32.197 32.500 0.034 0.000 0.866 505 K HN 0.867 nan 8.250 nan 0.000 0.492 506 G N 2.922 111.722 108.800 -0.001 0.000 2.299 506 G HA2 -0.241 3.749 3.960 0.050 0.000 0.237 506 G HA3 -0.241 3.749 3.960 0.050 0.000 0.237 506 G C -0.084 174.801 174.900 -0.025 0.000 1.027 506 G CA 0.230 45.323 45.100 -0.011 0.000 0.619 506 G HN 0.737 nan 8.290 nan 0.000 0.513 507 D N 0.206 120.594 120.400 -0.021 0.000 2.346 507 D HA 0.448 5.118 4.640 0.050 0.000 0.236 507 D C 0.645 176.879 176.300 -0.111 0.000 1.259 507 D CA 0.405 54.379 54.000 -0.043 0.000 0.898 507 D CB 1.180 41.978 40.800 -0.002 0.000 1.178 507 D HN 0.335 nan 8.370 nan 0.000 0.457 508 V N 0.725 120.567 119.914 -0.120 0.000 2.555 508 V HA 0.508 4.657 4.120 0.050 0.000 0.302 508 V C 0.169 176.143 176.094 -0.199 0.000 1.038 508 V CA -0.716 61.498 62.300 -0.144 0.000 0.887 508 V CB 1.706 33.473 31.823 -0.093 0.000 0.991 508 V HN 0.427 nan 8.190 nan 0.000 0.434 509 V N 2.690 122.464 119.914 -0.234 0.000 3.102 509 V HA 0.700 4.850 4.120 0.050 0.000 0.312 509 V C -0.819 175.177 176.094 -0.164 0.000 1.135 509 V CA -0.911 61.244 62.300 -0.241 0.000 1.022 509 V CB 2.441 34.033 31.823 -0.385 0.000 1.056 509 V HN 0.576 nan 8.190 nan 0.000 0.436 510 I N 2.050 122.536 120.570 -0.140 0.000 2.437 510 I HA 0.618 4.818 4.170 0.050 0.000 0.298 510 I C -0.350 175.710 176.117 -0.094 0.000 0.984 510 I CA -0.635 60.600 61.300 -0.108 0.000 1.214 510 I CB 1.512 39.444 38.000 -0.113 0.000 1.365 510 I HN 0.486 nan 8.210 nan 0.000 0.469 511 V N 6.898 126.771 119.914 -0.068 0.000 2.531 511 V HA 0.445 4.595 4.120 0.050 0.000 0.301 511 V C -0.128 175.954 176.094 -0.020 0.000 1.034 511 V CA -0.571 61.700 62.300 -0.049 0.000 0.865 511 V CB 2.359 34.156 31.823 -0.043 0.000 0.995 511 V HN 0.442 nan 8.190 nan 0.000 0.424 512 L N 4.567 125.775 121.223 -0.025 0.000 2.298 512 L HA 0.414 4.784 4.340 0.050 0.000 0.284 512 L C 1.301 178.252 176.870 0.135 0.000 1.013 512 L CA -0.284 54.577 54.840 0.034 0.000 0.824 512 L CB 1.966 43.933 42.059 -0.154 0.000 1.221 512 L HN 0.867 nan 8.230 nan 0.000 0.418 513 T N -1.339 113.338 114.554 0.206 0.000 3.051 513 T HA 0.383 4.763 4.350 0.050 0.000 0.255 513 T C 0.910 175.797 174.700 0.312 0.000 1.085 513 T CA 0.346 62.561 62.100 0.192 0.000 1.109 513 T CB 0.452 69.403 68.868 0.138 0.000 0.921 513 T HN 0.858 nan 8.240 nan 0.000 0.488 524 T N 1.881 116.520 114.554 0.141 0.000 2.841 524 T HA 0.753 5.133 4.350 0.050 0.000 0.283 524 T C -0.272 174.508 174.700 0.134 0.000 1.000 524 T CA -0.343 61.840 62.100 0.138 0.000 0.977 524 T CB 1.237 70.210 68.868 0.176 0.000 0.979 524 T HN 0.754 nan 8.240 nan 0.000 0.446 525 M N 3.060 122.711 119.600 0.086 0.000 2.253 525 M HA 0.567 5.077 4.480 0.050 0.000 0.314 525 M C -1.106 175.211 176.300 0.028 0.000 1.019 525 M CA -0.606 54.725 55.300 0.052 0.000 0.932 525 M CB 1.199 33.819 32.600 0.034 0.000 1.606 525 M HN 0.383 nan 8.290 nan 0.000 0.430 526 R N 2.556 123.062 120.500 0.010 0.000 2.637 526 R HA 0.745 5.115 4.340 0.050 0.000 0.291 526 R C -1.106 175.176 176.300 -0.031 0.000 0.963 526 R CA -0.835 55.261 56.100 -0.006 0.000 0.901 526 R CB 1.834 32.130 30.300 -0.007 0.000 1.160 526 R HN 0.655 nan 8.270 nan 0.000 0.457 527 V N 2.336 122.230 119.914 -0.034 0.000 2.350 527 V HA 0.551 4.701 4.120 0.050 0.000 0.276 527 V C -0.206 175.854 176.094 -0.057 0.000 1.028 527 V CA -0.541 61.728 62.300 -0.052 0.000 0.860 527 V CB 1.555 33.351 31.823 -0.044 0.000 0.990 527 V HN 0.636 nan 8.190 nan 0.000 0.453 528 V N 7.133 126.998 119.914 -0.081 0.000 2.709 528 V HA 0.464 4.614 4.120 0.050 0.000 0.308 528 V C -2.552 173.475 176.094 -0.112 0.000 1.062 528 V CA -2.017 60.233 62.300 -0.085 0.000 0.901 528 V CB 2.681 34.452 31.823 -0.087 0.000 1.003 528 V HN 0.687 nan 8.190 nan 0.000 0.425 529 P HA 0.205 nan 4.420 nan 0.000 0.275 529 P C -0.466 176.762 177.300 -0.119 0.000 1.227 529 P CA -0.185 62.857 63.100 -0.096 0.000 0.781 529 P CB 0.665 32.329 31.700 -0.059 0.000 0.906 530 V N 6.354 126.175 119.914 -0.155 0.000 2.450 530 V HA 0.082 4.232 4.120 0.050 0.000 0.281 530 V C -1.293 174.771 176.094 -0.048 0.000 1.019 530 V CA -0.840 61.371 62.300 -0.148 0.000 1.062 530 V CB -0.116 31.604 31.823 -0.172 0.000 0.979 530 V HN 0.641 nan 8.190 nan 0.000 0.477 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 531 P CB 0.000 31.700 31.700 0.000 0.000 0.726