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 2pc9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQRLEALGIH PKKRVFWNTV SPVLVEHTLL RGEGLLAHHG PLVVDTTPYT DATA SEQUENCE GRSPKDKFVV REPEVEGEIW WGEVNQPFAP EAFEALYQRV VQYLSERDLY DATA SEQUENCE VQDLYAGADR RYRLAVRVVT ESPWHALFAR NMFILPRRFG NXXXXXAFVP DATA SEQUENCE GFTVVHAPYF QAVPERDGTR SEVFVGISFQ RRLVLIVGTK YAGEIKKSIF DATA SEQUENCE TVMNYLMPKR GVFPMHASAN VGKEGDVAVF FGLSGTGKTT LSTDPERPLI DATA SEQUENCE GDDEHGWSED GVFNFEGGCY AKVIRLSPEH EPLIYKASNQ FEAILENVVV DATA SEQUENCE NPESRRVQWD DDSKTENTRS SYPIAHLENV VESGVAGHPR AIFFLSADAY DATA SEQUENCE GVLPPIARLS PEEAMYYFLS GYTARVXXXX XXXTEPRATF SACFGAPFLP DATA SEQUENCE MHPGVYARML GEKIRKHAPR VYLVNTGWTG GPYGVGYRFP LPVTRALLKA DATA SEQUENCE ALSGALENVP YRRDPVFGFE VPLEAPGVPQ ELLNPRETWA DKEAYDQQAR DATA SEQUENCE KLARLFQENF QKYASGVAKE VAEAGPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.236 176.300 -0.107 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 Q N 5.426 125.069 119.800 -0.263 0.000 2.344 2 Q HA 0.392 4.733 4.340 0.002 0.000 0.253 2 Q C -0.641 175.114 176.000 -0.408 0.000 1.050 2 Q CA 0.055 55.543 55.803 -0.525 0.000 0.912 2 Q CB 0.543 28.562 28.738 -1.198 0.000 1.258 2 Q HN 0.552 nan 8.270 nan 0.000 0.443 3 R N 1.163 121.655 120.500 -0.012 0.000 2.716 3 R HA 0.395 4.736 4.340 0.002 0.000 0.271 3 R C -0.623 175.858 176.300 0.300 0.000 1.028 3 R CA -0.894 55.298 56.100 0.153 0.000 0.883 3 R CB 0.610 30.946 30.300 0.060 0.000 1.250 3 R HN 0.429 nan 8.270 nan 0.000 0.465 4 L N 0.502 121.863 121.223 0.230 0.000 2.664 4 L HA 0.220 4.562 4.340 0.002 0.000 0.233 4 L C 0.885 177.778 176.870 0.037 0.000 1.113 4 L CA 0.024 54.944 54.840 0.134 0.000 0.896 4 L CB 0.156 42.257 42.059 0.071 0.000 1.163 4 L HN 0.675 nan 8.230 nan 0.000 0.497 5 E N 1.513 121.738 120.200 0.042 0.000 2.273 5 E HA -0.203 4.149 4.350 0.002 0.000 0.198 5 E C 2.182 178.793 176.600 0.019 0.000 1.002 5 E CA 1.234 57.638 56.400 0.006 0.000 0.828 5 E CB -0.221 29.554 29.700 0.125 0.000 0.747 5 E HN 0.443 nan 8.360 nan 0.000 0.491 6 A N -0.088 122.761 122.820 0.049 0.000 2.172 6 A HA -0.033 4.289 4.320 0.002 0.000 0.216 6 A C 1.697 179.316 177.584 0.058 0.000 1.154 6 A CA 0.693 52.763 52.037 0.055 0.000 0.701 6 A CB -0.211 18.824 19.000 0.059 0.000 0.789 6 A HN 0.237 nan 8.150 nan 0.000 0.465 7 L N -1.959 119.292 121.223 0.047 0.000 2.640 7 L HA 0.295 4.637 4.340 0.002 0.000 0.230 7 L C 1.522 178.440 176.870 0.081 0.000 1.123 7 L CA 0.511 55.417 54.840 0.111 0.000 0.900 7 L CB 0.174 42.289 42.059 0.092 0.000 1.146 7 L HN 0.486 nan 8.230 nan 0.000 0.484 8 G N 1.035 109.799 108.800 -0.060 0.000 2.141 8 G HA2 -0.248 3.713 3.960 0.002 0.000 0.242 8 G HA3 -0.248 3.713 3.960 0.002 0.000 0.242 8 G C 0.130 174.735 174.900 -0.493 0.000 0.982 8 G CA -0.307 44.686 45.100 -0.179 0.000 0.662 8 G HN 0.254 nan 8.290 nan 0.000 0.527 9 I N 1.846 122.135 120.570 -0.469 0.000 2.331 9 I HA 0.366 4.537 4.170 0.002 0.000 0.292 9 I C -0.103 175.703 176.117 -0.519 0.000 0.998 9 I CA -0.840 60.207 61.300 -0.422 0.000 1.267 9 I CB 1.012 38.892 38.000 -0.199 0.000 1.386 9 I HN 0.054 nan 8.210 nan 0.000 0.476 10 H N 6.000 125.058 119.070 -0.019 0.000 2.645 10 H HA 0.293 4.850 4.556 0.002 0.000 0.257 10 H C -2.466 172.850 175.328 -0.021 0.000 1.269 10 H CA -2.372 53.670 56.048 -0.011 0.000 1.409 10 H CB 0.536 30.291 29.762 -0.012 0.000 1.434 10 H HN 0.252 nan 8.280 nan 0.000 0.505 11 P HA -0.019 nan 4.420 nan 0.000 0.260 11 P C 0.728 178.032 177.300 0.005 0.000 1.185 11 P CA 0.261 63.364 63.100 0.006 0.000 0.763 11 P CB 0.983 32.684 31.700 0.000 0.000 0.776 12 K N 1.958 122.349 120.400 -0.015 0.000 2.360 12 K HA 0.133 4.454 4.320 0.002 0.000 0.196 12 K C 0.918 177.498 176.600 -0.034 0.000 1.049 12 K CA 0.577 56.853 56.287 -0.018 0.000 1.049 12 K CB 0.401 32.892 32.500 -0.016 0.000 0.881 12 K HN 0.253 nan 8.250 nan 0.000 0.542 13 K N -0.095 120.274 120.400 -0.050 0.000 1.932 13 K HA 0.358 4.679 4.320 0.002 0.000 0.262 13 K C -0.221 176.313 176.600 -0.109 0.000 0.987 13 K CA -0.722 55.528 56.287 -0.062 0.000 1.217 13 K CB -0.001 32.469 32.500 -0.049 0.000 2.659 13 K HN -0.226 nan 8.250 nan 0.000 0.982 14 R N 0.383 120.788 120.500 -0.158 0.000 2.500 14 R HA 0.349 4.690 4.340 0.002 0.000 0.275 14 R C -0.839 175.193 176.300 -0.446 0.000 1.051 14 R CA -0.223 55.667 56.100 -0.350 0.000 1.088 14 R CB 0.863 30.866 30.300 -0.494 0.000 1.063 14 R HN 0.138 nan 8.270 nan 0.000 0.511 15 V N 4.620 124.225 119.914 -0.515 0.000 2.409 15 V HA 0.352 4.473 4.120 0.002 0.000 0.290 15 V C -1.112 174.714 176.094 -0.447 0.000 1.017 15 V CA -0.623 61.457 62.300 -0.367 0.000 0.841 15 V CB 1.157 32.942 31.823 -0.063 0.000 1.003 15 V HN 0.560 nan 8.190 nan 0.000 0.426 16 F N 3.941 123.788 119.950 -0.172 0.000 2.371 16 F HA 0.397 4.925 4.527 0.002 0.000 0.363 16 F C 0.083 175.899 175.800 0.027 0.000 1.122 16 F CA -0.423 57.527 58.000 -0.083 0.000 1.129 16 F CB 0.920 39.782 39.000 -0.230 0.000 1.173 16 F HN 0.456 nan 8.300 nan 0.000 0.489 17 W N 5.363 126.710 121.300 0.078 0.000 2.349 17 W HA 0.200 4.862 4.660 0.002 0.000 0.309 17 W C 0.034 176.580 176.519 0.044 0.000 1.083 17 W CA -0.695 56.674 57.345 0.039 0.000 1.224 17 W CB 1.071 30.524 29.460 -0.010 0.000 1.256 17 W HN 0.562 nan 8.180 nan 0.000 0.461 18 N N 2.382 121.183 118.700 0.169 0.000 2.721 18 N HA -0.187 4.554 4.740 0.002 0.000 0.249 18 N C -0.131 175.456 175.510 0.129 0.000 1.072 18 N CA 1.390 54.518 53.050 0.130 0.000 0.710 18 N CB -1.602 36.999 38.487 0.190 0.000 0.993 18 N HN 0.217 nan 8.380 nan 0.000 0.547 19 T N -0.098 114.540 114.554 0.139 0.000 2.934 19 T HA 0.250 4.601 4.350 0.002 0.000 0.306 19 T C 1.352 176.093 174.700 0.069 0.000 1.042 19 T CA -0.157 62.015 62.100 0.120 0.000 1.145 19 T CB 0.977 69.918 68.868 0.122 0.000 0.982 19 T HN 0.247 nan 8.240 nan 0.000 0.544 20 V N 1.469 121.422 119.914 0.065 0.000 3.003 20 V HA 0.272 4.393 4.120 0.002 0.000 0.305 20 V C 1.363 177.491 176.094 0.057 0.000 1.078 20 V CA -0.417 61.922 62.300 0.064 0.000 1.083 20 V CB 0.798 32.666 31.823 0.077 0.000 1.039 20 V HN 0.873 nan 8.190 nan 0.000 0.481 21 S N 2.836 118.581 115.700 0.075 0.000 2.369 21 S HA -0.107 4.364 4.470 0.002 0.000 0.225 21 S C -0.251 174.431 174.600 0.137 0.000 1.043 21 S CA 2.256 60.499 58.200 0.072 0.000 1.074 21 S CB -1.567 61.683 63.200 0.084 0.000 0.962 21 S HN 0.949 nan 8.310 nan 0.000 0.433 22 P HA -0.052 nan 4.420 nan 0.000 0.217 22 P C 1.448 178.854 177.300 0.178 0.000 1.148 22 P CA 1.055 64.368 63.100 0.354 0.000 0.828 22 P CB -0.262 31.575 31.700 0.228 0.000 0.783 23 V N -0.043 119.919 119.914 0.078 0.000 2.453 23 V HA -0.167 3.954 4.120 0.002 0.000 0.247 23 V C 2.806 178.822 176.094 -0.130 0.000 1.048 23 V CA 1.283 63.573 62.300 -0.017 0.000 1.049 23 V CB -1.191 30.586 31.823 -0.076 0.000 0.672 23 V HN 0.008 nan 8.190 nan 0.000 0.457 24 L N -0.365 120.791 121.223 -0.111 0.000 2.083 24 L HA -0.145 4.196 4.340 0.002 0.000 0.209 24 L C 2.484 179.335 176.870 -0.031 0.000 1.083 24 L CA 1.072 55.824 54.840 -0.146 0.000 0.752 24 L CB -0.579 41.415 42.059 -0.108 0.000 0.899 24 L HN 0.205 nan 8.230 nan 0.000 0.433 25 V N -0.168 119.761 119.914 0.025 0.000 2.261 25 V HA -0.278 3.844 4.120 0.002 0.000 0.246 25 V C 2.361 178.519 176.094 0.107 0.000 1.047 25 V CA 1.819 64.153 62.300 0.055 0.000 1.015 25 V CB -0.442 31.434 31.823 0.089 0.000 0.642 25 V HN 0.445 nan 8.190 nan 0.000 0.446 26 E N -0.872 119.415 120.200 0.145 0.000 2.097 26 E HA -0.251 4.100 4.350 0.002 0.000 0.196 26 E C 2.159 178.874 176.600 0.190 0.000 1.000 26 E CA 1.675 58.173 56.400 0.164 0.000 0.804 26 E CB -0.236 29.574 29.700 0.183 0.000 0.740 26 E HN 0.726 nan 8.360 nan 0.000 0.454 27 H N -0.432 118.640 119.070 0.002 0.000 2.353 27 H HA -0.068 4.489 4.556 0.002 0.000 0.300 27 H C 2.269 177.607 175.328 0.017 0.000 1.090 27 H CA 1.377 57.421 56.048 -0.007 0.000 1.327 27 H CB 0.112 29.835 29.762 -0.065 0.000 1.383 27 H HN 0.142 nan 8.280 nan 0.000 0.508 28 T N 1.442 116.083 114.554 0.144 0.000 2.720 28 T HA -0.141 4.210 4.350 0.002 0.000 0.268 28 T C 2.311 177.066 174.700 0.091 0.000 1.037 28 T CA 0.928 63.102 62.100 0.122 0.000 1.144 28 T CB -0.320 68.616 68.868 0.114 0.000 0.864 28 T HN 0.189 nan 8.240 nan 0.000 0.444 29 L N 0.261 121.528 121.223 0.074 0.000 2.017 29 L HA -0.044 4.297 4.340 0.002 0.000 0.208 29 L C 2.490 179.389 176.870 0.048 0.000 1.073 29 L CA 0.806 55.679 54.840 0.054 0.000 0.745 29 L CB -0.627 41.466 42.059 0.057 0.000 0.894 29 L HN 0.213 nan 8.230 nan 0.000 0.432 30 L N 0.198 121.449 121.223 0.047 0.000 2.079 30 L HA -0.195 4.146 4.340 0.002 0.000 0.210 30 L C 2.427 179.311 176.870 0.023 0.000 1.081 30 L CA 1.771 56.623 54.840 0.022 0.000 0.752 30 L CB -0.484 41.566 42.059 -0.016 0.000 0.896 30 L HN 0.091 nan 8.230 nan 0.000 0.433 31 R N -0.390 120.136 120.500 0.043 0.000 2.313 31 R HA 0.210 4.551 4.340 0.002 0.000 0.199 31 R C 1.122 177.461 176.300 0.065 0.000 0.958 31 R CA 0.579 56.713 56.100 0.057 0.000 1.047 31 R CB -0.296 30.060 30.300 0.093 0.000 0.955 31 R HN 0.560 nan 8.270 nan 0.000 0.481 32 G N 1.560 110.393 108.800 0.056 0.000 2.225 32 G HA2 -0.312 3.650 3.960 0.002 0.000 0.267 32 G HA3 -0.312 3.650 3.960 0.002 0.000 0.267 32 G C 0.273 175.217 174.900 0.073 0.000 1.024 32 G CA 0.486 45.617 45.100 0.051 0.000 0.784 32 G HN 0.486 nan 8.290 nan 0.000 0.507 33 E N -0.567 119.693 120.200 0.100 0.000 2.476 33 E HA 0.438 4.790 4.350 0.002 0.000 0.196 33 E C 1.223 177.844 176.600 0.034 0.000 1.029 33 E CA 0.375 56.860 56.400 0.142 0.000 0.896 33 E CB 0.666 30.534 29.700 0.279 0.000 1.012 33 E HN 0.744 nan 8.360 nan 0.000 0.475 34 G N 0.312 109.105 108.800 -0.011 0.000 2.559 34 G HA2 0.570 4.531 3.960 0.002 0.000 0.291 34 G HA3 0.570 4.531 3.960 0.002 0.000 0.291 34 G C -1.766 173.098 174.900 -0.059 0.000 1.424 34 G CA -0.782 44.261 45.100 -0.095 0.000 0.786 34 G HN -0.009 nan 8.290 nan 0.000 0.485 35 L N -0.110 121.063 121.223 -0.083 0.000 2.409 35 L HA 0.536 4.877 4.340 0.002 0.000 0.262 35 L C -0.480 176.361 176.870 -0.049 0.000 0.992 35 L CA -0.887 53.923 54.840 -0.050 0.000 0.817 35 L CB 2.473 44.499 42.059 -0.054 0.000 1.350 35 L HN 0.311 nan 8.230 nan 0.000 0.411 36 L N 2.099 123.315 121.223 -0.012 0.000 2.290 36 L HA 0.553 4.894 4.340 0.002 0.000 0.284 36 L C 0.501 177.375 176.870 0.008 0.000 1.078 36 L CA -0.117 54.729 54.840 0.010 0.000 0.815 36 L CB 1.494 43.584 42.059 0.051 0.000 1.162 36 L HN 0.771 nan 8.230 nan 0.000 0.435 37 A N 2.620 125.443 122.820 0.005 0.000 2.336 37 A HA 0.306 4.627 4.320 0.002 0.000 0.291 37 A C -0.441 177.194 177.584 0.086 0.000 1.266 37 A CA -0.440 51.607 52.037 0.017 0.000 0.891 37 A CB 0.176 19.161 19.000 -0.026 0.000 1.366 37 A HN 0.749 nan 8.150 nan 0.000 0.507 38 H N -1.185 117.873 119.070 -0.021 0.000 3.064 38 H HA 0.093 4.650 4.556 0.002 0.000 0.329 38 H C 0.827 176.207 175.328 0.087 0.000 1.020 38 H CA 2.449 58.478 56.048 -0.033 0.000 1.402 38 H CB -0.397 29.294 29.762 -0.118 0.000 1.379 38 H HN 0.854 nan 8.280 nan 0.000 0.594 39 H N 1.798 120.587 119.070 -0.468 0.000 4.123 39 H HA -0.232 4.326 4.556 0.002 0.000 0.146 39 H C 1.255 176.521 175.328 -0.103 0.000 0.800 39 H CA 0.746 56.559 56.048 -0.393 0.000 1.256 39 H CB -1.114 28.379 29.762 -0.447 0.000 0.848 39 H HN 0.992 nan 8.280 nan 0.000 0.462 40 G N -1.029 107.836 108.800 0.107 0.000 2.192 40 G HA2 -0.179 3.782 3.960 0.002 0.000 0.193 40 G HA3 -0.179 3.782 3.960 0.002 0.000 0.193 40 G C -2.333 172.641 174.900 0.122 0.000 0.999 40 G CA -0.169 45.036 45.100 0.175 0.000 0.659 40 G HN 0.343 nan 8.290 nan 0.000 0.503 41 P HA 0.381 nan 4.420 nan 0.000 0.266 41 P C -0.177 177.098 177.300 -0.041 0.000 1.193 41 P CA -0.037 63.068 63.100 0.009 0.000 0.770 41 P CB 0.814 32.536 31.700 0.036 0.000 0.836 42 L N 4.465 125.629 121.223 -0.099 0.000 2.280 42 L HA 0.340 4.681 4.340 0.002 0.000 0.287 42 L C -0.969 175.788 176.870 -0.189 0.000 1.023 42 L CA -0.439 54.320 54.840 -0.135 0.000 0.819 42 L CB 1.113 43.073 42.059 -0.166 0.000 1.212 42 L HN 0.015 nan 8.230 nan 0.000 0.420 43 V N 6.208 126.011 119.914 -0.184 0.000 2.432 43 V HA 0.577 4.698 4.120 0.002 0.000 0.275 43 V C 0.025 175.940 176.094 -0.298 0.000 1.043 43 V CA -0.292 61.873 62.300 -0.225 0.000 0.925 43 V CB 1.377 33.095 31.823 -0.176 0.000 0.985 43 V HN 0.661 nan 8.190 nan 0.000 0.466 44 V N 1.214 120.884 119.914 -0.405 0.000 3.074 44 V HA 0.739 4.860 4.120 0.002 0.000 0.314 44 V C -0.919 174.987 176.094 -0.313 0.000 1.117 44 V CA -0.770 61.226 62.300 -0.507 0.000 1.014 44 V CB 2.369 33.499 31.823 -1.154 0.000 1.057 44 V HN 0.781 nan 8.190 nan 0.000 0.438 45 D N 1.350 121.636 120.400 -0.189 0.000 2.502 45 D HA 0.439 5.081 4.640 0.002 0.000 0.249 45 D C 0.292 176.620 176.300 0.047 0.000 1.092 45 D CA 0.230 54.196 54.000 -0.056 0.000 0.839 45 D CB 2.526 43.311 40.800 -0.025 0.000 1.264 45 D HN 0.957 nan 8.370 nan 0.000 0.511 46 T N -0.713 113.901 114.554 0.100 0.000 3.129 46 T HA 0.116 4.467 4.350 0.002 0.000 0.267 46 T C 0.937 175.735 174.700 0.164 0.000 1.018 46 T CA -0.333 61.890 62.100 0.205 0.000 0.903 46 T CB -0.196 68.867 68.868 0.324 0.000 1.067 46 T HN 0.403 nan 8.240 nan 0.000 0.549 47 T N 1.604 116.207 114.554 0.082 0.000 2.937 47 T HA 0.200 4.551 4.350 0.002 0.000 0.316 47 T C -1.001 173.692 174.700 -0.012 0.000 1.079 47 T CA -0.872 61.237 62.100 0.015 0.000 1.131 47 T CB 0.579 69.442 68.868 -0.008 0.000 1.000 47 T HN 0.064 nan 8.240 nan 0.000 0.549 48 P HA 0.070 nan 4.420 nan 0.000 0.249 48 P C -0.599 176.485 177.300 -0.361 0.000 1.229 48 P CA 0.185 63.111 63.100 -0.291 0.000 0.788 48 P CB -0.001 31.451 31.700 -0.414 0.000 1.072 49 Y N 1.429 121.754 120.300 0.043 0.000 2.594 49 Y HA 0.223 4.774 4.550 0.002 0.000 0.342 49 Y C 1.584 177.498 175.900 0.022 0.000 1.010 49 Y CA -0.248 57.865 58.100 0.023 0.000 1.270 49 Y CB 0.413 38.907 38.460 0.057 0.000 1.125 49 Y HN -0.105 nan 8.280 nan 0.000 0.513 50 T N -1.140 113.440 114.554 0.042 0.000 3.214 50 T HA 0.622 4.973 4.350 0.002 0.000 0.264 50 T C 0.564 175.063 174.700 -0.336 0.000 1.012 50 T CA 0.067 62.163 62.100 -0.006 0.000 0.901 50 T CB -0.242 68.633 68.868 0.013 0.000 1.070 50 T HN 0.690 nan 8.240 nan 0.000 0.561 51 G N 0.348 108.713 108.800 -0.725 0.000 2.550 51 G HA2 0.522 4.484 3.960 0.002 0.000 0.293 51 G HA3 0.522 4.484 3.960 0.002 0.000 0.293 51 G C -1.308 173.073 174.900 -0.866 0.000 1.402 51 G CA -1.307 43.102 45.100 -1.151 0.000 0.784 51 G HN 0.281 nan 8.290 nan 0.000 0.482 52 R N -0.465 119.798 120.500 -0.394 0.000 2.784 52 R HA 0.428 4.769 4.340 0.002 0.000 0.266 52 R C -0.223 176.061 176.300 -0.027 0.000 1.044 52 R CA 0.190 56.290 56.100 0.000 0.000 1.151 52 R CB 0.545 30.952 30.300 0.178 0.000 1.037 52 R HN 0.286 nan 8.270 nan 0.000 0.478 53 S N 3.023 118.714 115.700 -0.015 0.000 2.252 53 S HA 0.144 4.615 4.470 0.002 0.000 0.180 53 S C -1.616 172.944 174.600 -0.067 0.000 1.534 53 S CA -1.094 57.078 58.200 -0.047 0.000 1.141 53 S CB 1.206 64.331 63.200 -0.126 0.000 1.122 53 S HN 0.571 nan 8.310 nan 0.000 0.475 54 P HA -0.134 nan 4.420 nan 0.000 0.219 54 P C 0.726 177.925 177.300 -0.168 0.000 1.146 54 P CA 1.019 64.049 63.100 -0.117 0.000 0.808 54 P CB 0.223 31.860 31.700 -0.105 0.000 0.779 55 K N -0.373 119.954 120.400 -0.122 0.000 2.439 55 K HA -0.018 4.303 4.320 0.002 0.000 0.197 55 K C 0.746 177.236 176.600 -0.184 0.000 1.041 55 K CA 0.735 56.943 56.287 -0.131 0.000 0.970 55 K CB -0.052 32.424 32.500 -0.041 0.000 0.773 55 K HN 0.227 nan 8.250 nan 0.000 0.479 56 D N 0.845 121.142 120.400 -0.171 0.000 2.501 56 D HA 0.005 4.647 4.640 0.002 0.000 0.226 56 D C -0.401 175.717 176.300 -0.302 0.000 1.198 56 D CA 0.095 54.039 54.000 -0.094 0.000 0.830 56 D CB 0.507 41.325 40.800 0.030 0.000 1.014 56 D HN 0.027 nan 8.370 nan 0.000 0.496 57 K N 1.101 121.174 120.400 -0.546 0.000 2.240 57 K HA 0.363 4.684 4.320 0.002 0.000 0.271 57 K C -1.212 174.949 176.600 -0.731 0.000 1.018 57 K CA -0.311 55.687 56.287 -0.482 0.000 0.874 57 K CB 0.671 32.996 32.500 -0.290 0.000 1.098 57 K HN -0.280 nan 8.250 nan 0.000 0.458 58 F N 2.306 122.053 119.950 -0.338 0.000 2.577 58 F HA 0.461 4.989 4.527 0.002 0.000 0.318 58 F C -0.455 175.290 175.800 -0.091 0.000 1.065 58 F CA -1.020 56.883 58.000 -0.163 0.000 0.929 58 F CB 2.007 40.880 39.000 -0.211 0.000 1.237 58 F HN 0.023 nan 8.300 nan 0.000 0.468 59 V N 2.847 122.935 119.914 0.289 0.000 2.444 59 V HA 0.321 4.443 4.120 0.002 0.000 0.294 59 V C -0.490 175.848 176.094 0.406 0.000 1.022 59 V CA -1.032 61.407 62.300 0.232 0.000 0.850 59 V CB 1.689 33.606 31.823 0.156 0.000 0.992 59 V HN 0.539 nan 8.190 nan 0.000 0.426 60 V N 5.269 125.304 119.914 0.202 0.000 2.540 60 V HA 0.073 4.194 4.120 0.002 0.000 0.297 60 V C 0.930 177.214 176.094 0.316 0.000 1.024 60 V CA 0.043 62.461 62.300 0.197 0.000 1.105 60 V CB 0.275 32.026 31.823 -0.120 0.000 0.938 60 V HN 0.877 nan 8.190 nan 0.000 0.482 61 R N 4.729 125.380 120.500 0.252 0.000 2.309 61 R HA 0.248 4.589 4.340 0.002 0.000 0.331 61 R C -0.226 176.144 176.300 0.116 0.000 1.116 61 R CA 0.027 56.216 56.100 0.148 0.000 0.970 61 R CB 0.167 30.328 30.300 -0.231 0.000 1.024 61 R HN 0.814 nan 8.270 nan 0.000 0.472 62 E N 5.196 125.508 120.200 0.187 0.000 2.256 62 E HA 0.222 4.573 4.350 0.002 0.000 0.267 62 E C -1.833 174.846 176.600 0.131 0.000 0.892 62 E CA -2.324 54.149 56.400 0.122 0.000 0.775 62 E CB 2.201 31.966 29.700 0.109 0.000 1.207 62 E HN 0.391 nan 8.360 nan 0.000 0.420 63 P HA -0.246 nan 4.420 nan 0.000 0.216 63 P C 0.522 177.883 177.300 0.103 0.000 1.150 63 P CA 1.492 64.643 63.100 0.084 0.000 0.843 63 P CB 0.315 32.050 31.700 0.058 0.000 0.787 64 E N -0.406 119.855 120.200 0.103 0.000 2.204 64 E HA -0.067 4.285 4.350 0.002 0.000 0.195 64 E C 1.507 178.187 176.600 0.134 0.000 0.990 64 E CA 1.446 57.912 56.400 0.109 0.000 0.821 64 E CB -0.092 29.672 29.700 0.106 0.000 0.750 64 E HN 0.280 nan 8.360 nan 0.000 0.477 65 V N -2.642 117.361 119.914 0.149 0.000 3.199 65 V HA 0.225 4.346 4.120 0.002 0.000 0.331 65 V C 1.182 177.417 176.094 0.236 0.000 1.446 65 V CA -0.207 62.179 62.300 0.144 0.000 1.120 65 V CB 0.578 32.390 31.823 -0.018 0.000 1.051 65 V HN -0.035 nan 8.190 nan 0.000 0.495 66 E N 1.736 122.104 120.200 0.280 0.000 2.265 66 E HA -0.042 4.309 4.350 0.002 0.000 0.196 66 E C 2.009 178.872 176.600 0.437 0.000 0.996 66 E CA 1.510 58.156 56.400 0.411 0.000 0.832 66 E CB -0.065 29.767 29.700 0.221 0.000 0.756 66 E HN 0.788 nan 8.360 nan 0.000 0.491 67 G N 0.454 109.416 108.800 0.270 0.000 2.744 67 G HA2 -0.137 3.825 3.960 0.002 0.000 0.211 67 G HA3 -0.137 3.825 3.960 0.002 0.000 0.211 67 G C 0.921 175.948 174.900 0.212 0.000 1.146 67 G CA 0.213 45.447 45.100 0.224 0.000 0.787 67 G HN 0.337 nan 8.290 nan 0.000 0.534 68 E N -0.181 120.128 120.200 0.183 0.000 2.660 68 E HA 0.274 4.625 4.350 0.002 0.000 0.216 68 E C -0.113 176.528 176.600 0.068 0.000 0.986 68 E CA -0.549 55.939 56.400 0.146 0.000 1.037 68 E CB 0.463 30.220 29.700 0.094 0.000 1.041 68 E HN 0.095 nan 8.360 nan 0.000 0.480 69 I N 1.714 122.232 120.570 -0.086 0.000 2.532 69 I HA 0.102 4.273 4.170 0.002 0.000 0.292 69 I C -0.249 175.500 176.117 -0.613 0.000 1.014 69 I CA -0.663 60.322 61.300 -0.524 0.000 1.340 69 I CB 0.542 37.804 38.000 -1.229 0.000 1.422 69 I HN 0.300 nan 8.210 nan 0.000 0.528 70 W N 7.990 128.802 121.300 -0.813 0.000 1.912 70 W HA 0.314 4.975 4.660 0.002 0.000 0.399 70 W C -0.804 175.432 176.519 -0.473 0.000 0.800 70 W CA -1.798 55.043 57.345 -0.839 0.000 1.593 70 W CB -0.229 28.794 29.460 -0.728 0.000 1.769 70 W HN 0.358 nan 8.180 nan 0.000 0.281 71 W N 4.986 126.247 121.300 -0.065 0.000 2.264 71 W HA 0.404 5.065 4.660 0.002 0.000 0.331 71 W C 0.976 177.338 176.519 -0.261 0.000 1.364 71 W CA 1.326 58.598 57.345 -0.122 0.000 1.253 71 W CB 0.463 29.920 29.460 -0.004 0.000 1.215 71 W HN 0.605 nan 8.180 nan 0.000 0.561 72 G N 0.970 109.722 108.800 -0.080 0.000 2.455 72 G HA2 -0.113 3.849 3.960 0.002 0.000 0.223 72 G HA3 -0.113 3.849 3.960 0.002 0.000 0.223 72 G C 0.543 175.291 174.900 -0.254 0.000 1.226 72 G CA -0.063 44.913 45.100 -0.206 0.000 0.948 72 G HN 0.475 nan 8.290 nan 0.000 0.478 73 E N -0.087 119.929 120.200 -0.306 0.000 2.153 73 E HA -0.097 4.255 4.350 0.002 0.000 0.194 73 E C 2.130 178.535 176.600 -0.327 0.000 0.988 73 E CA 1.970 58.214 56.400 -0.260 0.000 0.811 73 E CB -0.169 29.403 29.700 -0.212 0.000 0.746 73 E HN 0.227 nan 8.360 nan 0.000 0.466 74 V N 1.602 121.223 119.914 -0.488 0.000 2.302 74 V HA -0.095 4.026 4.120 0.002 0.000 0.243 74 V C 0.819 176.698 176.094 -0.358 0.000 1.036 74 V CA 1.176 63.205 62.300 -0.450 0.000 1.020 74 V CB -0.403 31.057 31.823 -0.605 0.000 0.657 74 V HN 0.268 nan 8.190 nan 0.000 0.453 75 N N 1.893 120.370 118.700 -0.372 0.000 2.609 75 N HA 0.284 5.025 4.740 0.002 0.000 0.234 75 N C -0.667 174.828 175.510 -0.024 0.000 1.001 75 N CA -0.034 52.884 53.050 -0.220 0.000 0.926 75 N CB 1.076 39.376 38.487 -0.311 0.000 1.130 75 N HN 0.565 nan 8.380 nan 0.000 0.510 76 Q N 2.318 122.085 119.800 -0.056 0.000 2.279 76 Q HA 0.289 4.631 4.340 0.002 0.000 0.256 76 Q C -2.131 174.144 176.000 0.458 0.000 0.937 76 Q CA -1.598 54.260 55.803 0.092 0.000 0.933 76 Q CB 1.181 29.766 28.738 -0.256 0.000 1.189 76 Q HN 0.334 nan 8.270 nan 0.000 0.417 77 P HA 0.096 nan 4.420 nan 0.000 0.271 77 P C -1.180 176.432 177.300 0.518 0.000 1.218 77 P CA 0.029 63.368 63.100 0.399 0.000 0.780 77 P CB 0.572 32.156 31.700 -0.193 0.000 0.901 78 F N 1.420 121.518 119.950 0.248 0.000 2.569 78 F HA 0.542 5.071 4.527 0.002 0.000 0.312 78 F C -0.486 175.371 175.800 0.095 0.000 1.109 78 F CA -0.868 57.236 58.000 0.174 0.000 0.919 78 F CB 1.933 41.083 39.000 0.250 0.000 1.211 78 F HN 0.399 nan 8.300 nan 0.000 0.446 79 A N 6.780 129.454 122.820 -0.243 0.000 2.450 79 A HA 0.409 4.730 4.320 0.002 0.000 0.255 79 A C -1.992 175.591 177.584 -0.002 0.000 1.096 79 A CA -1.066 50.887 52.037 -0.139 0.000 0.778 79 A CB 0.012 18.879 19.000 -0.221 0.000 1.031 79 A HN 0.660 nan 8.150 nan 0.000 0.494 80 P HA -0.200 nan 4.420 nan 0.000 0.216 80 P C 0.888 178.269 177.300 0.134 0.000 1.154 80 P CA 1.659 64.828 63.100 0.114 0.000 0.865 80 P CB 0.258 31.993 31.700 0.059 0.000 0.789 81 E N -0.697 119.528 120.200 0.042 0.000 2.106 81 E HA -0.093 4.258 4.350 0.002 0.000 0.192 81 E C 2.139 178.742 176.600 0.005 0.000 0.984 81 E CA 1.414 57.827 56.400 0.021 0.000 0.806 81 E CB -1.185 28.503 29.700 -0.020 0.000 0.750 81 E HN 0.148 nan 8.360 nan 0.000 0.458 82 A N 0.051 122.826 122.820 -0.076 0.000 1.969 82 A HA -0.139 4.183 4.320 0.002 0.000 0.218 82 A C 2.046 179.700 177.584 0.116 0.000 1.169 82 A CA 1.046 52.987 52.037 -0.160 0.000 0.635 82 A CB -0.672 17.941 19.000 -0.644 0.000 0.810 82 A HN 0.326 nan 8.150 nan 0.000 0.445 83 F N 1.022 121.068 119.950 0.159 0.000 2.084 83 F HA -0.113 4.416 4.527 0.002 0.000 0.296 83 F C 2.201 178.070 175.800 0.114 0.000 1.111 83 F CA 2.115 60.279 58.000 0.273 0.000 1.224 83 F CB -0.310 38.862 39.000 0.286 0.000 0.991 83 F HN 0.321 nan 8.300 nan 0.000 0.471 84 E N 0.879 121.159 120.200 0.133 0.000 2.171 84 E HA -0.202 4.149 4.350 0.002 0.000 0.197 84 E C 2.017 178.607 176.600 -0.017 0.000 0.997 84 E CA 1.558 57.979 56.400 0.034 0.000 0.810 84 E CB -0.610 29.145 29.700 0.091 0.000 0.738 84 E HN 0.428 nan 8.360 nan 0.000 0.467 85 A N 0.336 123.139 122.820 -0.028 0.000 1.873 85 A HA -0.087 4.235 4.320 0.002 0.000 0.215 85 A C 2.182 179.708 177.584 -0.096 0.000 1.186 85 A CA 1.503 53.513 52.037 -0.044 0.000 0.616 85 A CB -0.775 18.202 19.000 -0.038 0.000 0.823 85 A HN 0.400 nan 8.150 nan 0.000 0.442 86 L N -1.772 119.350 121.223 -0.168 0.000 2.072 86 L HA -0.061 4.281 4.340 0.002 0.000 0.205 86 L C 2.218 178.871 176.870 -0.362 0.000 1.079 86 L CA 2.121 56.798 54.840 -0.272 0.000 0.752 86 L CB -1.094 40.708 42.059 -0.427 0.000 0.906 86 L HN 0.484 nan 8.230 nan 0.000 0.436 87 Y N 0.449 120.411 120.300 -0.562 0.000 2.053 87 Y HA -0.363 4.188 4.550 0.002 0.000 0.277 87 Y C 2.795 178.503 175.900 -0.321 0.000 1.159 87 Y CA 2.444 60.222 58.100 -0.537 0.000 1.125 87 Y CB -0.530 37.552 38.460 -0.630 0.000 0.969 87 Y HN 0.324 nan 8.280 nan 0.000 0.492 88 Q N 0.459 120.148 119.800 -0.185 0.000 2.152 88 Q HA -0.199 4.142 4.340 0.002 0.000 0.206 88 Q C 2.337 178.230 176.000 -0.178 0.000 0.985 88 Q CA 1.992 57.694 55.803 -0.168 0.000 0.863 88 Q CB -0.276 28.442 28.738 -0.033 0.000 0.904 88 Q HN 0.470 nan 8.270 nan 0.000 0.422 89 R N -1.185 119.222 120.500 -0.155 0.000 2.120 89 R HA -0.074 4.268 4.340 0.002 0.000 0.234 89 R C 2.154 178.367 176.300 -0.145 0.000 1.123 89 R CA 1.266 57.336 56.100 -0.051 0.000 0.975 89 R CB -0.170 30.169 30.300 0.065 0.000 0.866 89 R HN 0.141 nan 8.270 nan 0.000 0.446 90 V N 0.684 120.296 119.914 -0.504 0.000 2.283 90 V HA -0.194 3.927 4.120 0.002 0.000 0.243 90 V C 2.394 178.309 176.094 -0.298 0.000 1.039 90 V CA 1.795 63.705 62.300 -0.650 0.000 1.016 90 V CB -0.419 30.931 31.823 -0.789 0.000 0.650 90 V HN 0.255 nan 8.190 nan 0.000 0.449 91 V N -1.648 118.007 119.914 -0.432 0.000 2.720 91 V HA -0.286 3.835 4.120 0.002 0.000 0.256 91 V C 2.088 178.089 176.094 -0.155 0.000 1.082 91 V CA 1.904 64.003 62.300 -0.335 0.000 1.101 91 V CB -1.007 30.514 31.823 -0.502 0.000 0.693 91 V HN 0.547 nan 8.190 nan 0.000 0.479 92 Q N -0.868 118.880 119.800 -0.086 0.000 2.187 92 Q HA -0.076 4.266 4.340 0.002 0.000 0.199 92 Q C 2.083 178.125 176.000 0.070 0.000 0.957 92 Q CA 1.788 57.596 55.803 0.009 0.000 0.857 92 Q CB -0.263 28.497 28.738 0.037 0.000 0.929 92 Q HN 0.876 nan 8.270 nan 0.000 0.453 93 Y N 0.660 120.966 120.300 0.010 0.000 2.184 93 Y HA -0.150 4.401 4.550 0.002 0.000 0.290 93 Y C 1.634 177.561 175.900 0.045 0.000 1.129 93 Y CA 1.258 59.411 58.100 0.089 0.000 1.144 93 Y CB -0.155 38.469 38.460 0.274 0.000 0.995 93 Y HN -0.016 nan 8.280 nan 0.000 0.513 94 L N -0.469 120.731 121.223 -0.039 0.000 2.131 94 L HA -0.213 4.128 4.340 0.002 0.000 0.210 94 L C 2.460 179.242 176.870 -0.146 0.000 1.092 94 L CA 1.433 56.190 54.840 -0.138 0.000 0.759 94 L CB -0.677 41.366 42.059 -0.027 0.000 0.903 94 L HN 0.165 nan 8.230 nan 0.000 0.435 95 S N -0.545 115.093 115.700 -0.102 0.000 2.442 95 S HA -0.131 4.341 4.470 0.002 0.000 0.236 95 S C 1.482 176.038 174.600 -0.072 0.000 1.007 95 S CA 0.986 59.145 58.200 -0.068 0.000 0.965 95 S CB -0.161 63.028 63.200 -0.019 0.000 0.773 95 S HN 0.420 nan 8.310 nan 0.000 0.504 96 E N 1.077 121.207 120.200 -0.117 0.000 2.437 96 E HA 0.074 4.426 4.350 0.002 0.000 0.189 96 E C 0.665 177.188 176.600 -0.128 0.000 1.054 96 E CA 0.044 56.380 56.400 -0.108 0.000 0.874 96 E CB 0.178 29.817 29.700 -0.101 0.000 1.011 96 E HN 0.612 nan 8.360 nan 0.000 0.474 97 R N -0.499 119.918 120.500 -0.138 0.000 2.795 97 R HA 0.337 4.678 4.340 0.002 0.000 0.268 97 R C -1.073 175.200 176.300 -0.044 0.000 1.041 97 R CA -0.852 55.190 56.100 -0.097 0.000 0.927 97 R CB 0.501 30.713 30.300 -0.147 0.000 1.235 97 R HN -0.323 nan 8.270 nan 0.000 0.463 98 D N 1.196 121.609 120.400 0.021 0.000 2.488 98 D HA 0.178 4.820 4.640 0.002 0.000 0.238 98 D C -0.232 176.097 176.300 0.047 0.000 1.138 98 D CA 0.546 54.576 54.000 0.049 0.000 0.873 98 D CB 0.597 41.525 40.800 0.214 0.000 1.183 98 D HN 0.256 nan 8.370 nan 0.000 0.458 99 L N 2.160 123.340 121.223 -0.071 0.000 2.354 99 L HA 0.433 4.774 4.340 0.002 0.000 0.269 99 L C -0.890 175.888 176.870 -0.152 0.000 1.005 99 L CA -1.023 53.801 54.840 -0.026 0.000 0.819 99 L CB 1.311 43.336 42.059 -0.057 0.000 1.311 99 L HN 0.285 nan 8.230 nan 0.000 0.423 100 Y N 1.069 121.418 120.300 0.083 0.000 2.376 100 Y HA 0.594 5.146 4.550 0.002 0.000 0.340 100 Y C -0.221 175.603 175.900 -0.127 0.000 0.965 100 Y CA -0.834 57.299 58.100 0.055 0.000 1.078 100 Y CB 2.193 40.691 38.460 0.063 0.000 1.193 100 Y HN 0.097 nan 8.280 nan 0.000 0.452 101 V N 3.609 123.426 119.914 -0.163 0.000 2.680 101 V HA 0.546 4.667 4.120 0.002 0.000 0.309 101 V C -0.743 175.120 176.094 -0.385 0.000 1.052 101 V CA -0.955 61.060 62.300 -0.475 0.000 0.908 101 V CB 1.945 33.021 31.823 -1.246 0.000 1.001 101 V HN 0.598 nan 8.190 nan 0.000 0.431 102 Q N 1.978 121.579 119.800 -0.331 0.000 2.269 102 Q HA 0.374 4.715 4.340 0.002 0.000 0.263 102 Q C -1.765 174.047 176.000 -0.314 0.000 0.983 102 Q CA -0.588 55.073 55.803 -0.237 0.000 0.777 102 Q CB 2.547 31.214 28.738 -0.118 0.000 1.273 102 Q HN 0.719 nan 8.270 nan 0.000 0.440 103 D N 3.722 123.864 120.400 -0.429 0.000 2.339 103 D HA 0.457 5.098 4.640 0.002 0.000 0.241 103 D C 0.074 176.009 176.300 -0.608 0.000 1.183 103 D CA 0.144 53.621 54.000 -0.871 0.000 0.859 103 D CB 0.908 40.791 40.800 -1.528 0.000 1.067 103 D HN 0.314 nan 8.370 nan 0.000 0.484 104 L N 1.407 122.419 121.223 -0.351 0.000 2.250 104 L HA 0.532 4.874 4.340 0.002 0.000 0.252 104 L C -1.028 175.739 176.870 -0.171 0.000 1.054 104 L CA -1.141 53.621 54.840 -0.131 0.000 0.856 104 L CB 1.301 43.353 42.059 -0.012 0.000 1.443 104 L HN 0.162 nan 8.230 nan 0.000 0.427 105 Y N -0.074 120.379 120.300 0.255 0.000 2.425 105 Y HA 0.657 5.208 4.550 0.002 0.000 0.344 105 Y C -0.090 175.930 175.900 0.200 0.000 0.969 105 Y CA -0.958 57.295 58.100 0.254 0.000 1.052 105 Y CB 2.204 40.936 38.460 0.453 0.000 1.215 105 Y HN 0.462 nan 8.280 nan 0.000 0.451 106 A N 2.586 125.576 122.820 0.284 0.000 2.322 106 A HA 0.705 5.027 4.320 0.002 0.000 0.327 106 A C 0.156 177.901 177.584 0.270 0.000 1.394 106 A CA 0.074 52.242 52.037 0.217 0.000 0.921 106 A CB -0.528 18.468 19.000 -0.006 0.000 1.153 106 A HN 1.378 nan 8.150 nan 0.000 0.523 107 G N 0.689 109.737 108.800 0.415 0.000 3.438 107 G HA2 0.357 4.318 3.960 0.002 0.000 0.684 107 G HA3 0.357 4.318 3.960 0.002 0.000 0.684 107 G C 0.455 175.643 174.900 0.480 0.000 1.192 107 G CA -0.277 45.175 45.100 0.586 0.000 1.013 107 G HN 1.785 nan 8.290 nan 0.000 0.530 108 A N 1.509 124.631 122.820 0.504 0.000 2.119 108 A HA 0.261 4.582 4.320 0.002 0.000 0.217 108 A C 1.161 178.911 177.584 0.276 0.000 1.153 108 A CA 1.740 53.975 52.037 0.330 0.000 0.692 108 A CB 0.088 19.234 19.000 0.244 0.000 0.799 108 A HN 0.827 nan 8.150 nan 0.000 0.458 109 D N -0.245 120.153 120.400 -0.004 0.000 2.339 109 D HA 0.137 4.779 4.640 0.002 0.000 0.241 109 D C 1.173 177.399 176.300 -0.123 0.000 1.183 109 D CA -0.379 53.546 54.000 -0.125 0.000 0.859 109 D CB 0.482 41.021 40.800 -0.435 0.000 1.067 109 D HN 0.248 nan 8.370 nan 0.000 0.484 110 R N 3.573 124.042 120.500 -0.051 0.000 2.139 110 R HA -0.151 4.190 4.340 0.002 0.000 0.243 110 R C 1.611 177.699 176.300 -0.353 0.000 1.145 110 R CA 1.139 57.043 56.100 -0.327 0.000 0.976 110 R CB 0.191 30.336 30.300 -0.258 0.000 0.866 110 R HN 0.443 nan 8.270 nan 0.000 0.449 111 R N -1.174 119.116 120.500 -0.351 0.000 2.120 111 R HA -0.159 4.182 4.340 0.002 0.000 0.234 111 R C 0.906 176.790 176.300 -0.693 0.000 1.123 111 R CA 1.623 57.379 56.100 -0.573 0.000 0.975 111 R CB -0.014 29.817 30.300 -0.782 0.000 0.866 111 R HN 0.368 nan 8.270 nan 0.000 0.446 112 Y N 0.041 120.200 120.300 -0.235 0.000 2.557 112 Y HA 0.192 4.743 4.550 0.002 0.000 0.247 112 Y C 0.280 176.109 175.900 -0.118 0.000 1.164 112 Y CA -0.842 57.167 58.100 -0.151 0.000 1.218 112 Y CB 0.117 38.501 38.460 -0.126 0.000 1.210 112 Y HN -0.055 nan 8.280 nan 0.000 0.529 113 R N 1.104 121.560 120.500 -0.074 0.000 2.756 113 R HA 0.249 4.591 4.340 0.002 0.000 0.264 113 R C -0.816 175.523 176.300 0.065 0.000 1.026 113 R CA -0.384 55.708 56.100 -0.014 0.000 1.121 113 R CB 0.549 30.688 30.300 -0.269 0.000 0.999 113 R HN 0.169 nan 8.270 nan 0.000 0.449 114 L N 1.876 123.201 121.223 0.169 0.000 2.319 114 L HA 0.460 4.802 4.340 0.002 0.000 0.281 114 L C -0.778 176.214 176.870 0.202 0.000 1.005 114 L CA -0.428 54.499 54.840 0.145 0.000 0.828 114 L CB 1.623 43.722 42.059 0.067 0.000 1.227 114 L HN 0.893 nan 8.230 nan 0.000 0.415 115 A N 5.411 128.293 122.820 0.104 0.000 2.444 115 A HA 0.571 4.893 4.320 0.002 0.000 0.273 115 A C -0.582 176.974 177.584 -0.047 0.000 1.136 115 A CA -0.225 51.687 52.037 -0.207 0.000 0.799 115 A CB -0.149 18.470 19.000 -0.637 0.000 1.081 115 A HN 0.560 nan 8.150 nan 0.000 0.509 116 V N 4.273 124.206 119.914 0.031 0.000 2.409 116 V HA 0.451 4.573 4.120 0.002 0.000 0.291 116 V C 0.338 176.468 176.094 0.061 0.000 1.020 116 V CA -0.646 61.663 62.300 0.014 0.000 0.848 116 V CB 1.452 33.136 31.823 -0.232 0.000 0.990 116 V HN 0.969 nan 8.190 nan 0.000 0.430 117 R N 3.916 124.473 120.500 0.096 0.000 2.294 117 R HA 0.720 5.061 4.340 0.002 0.000 0.319 117 R C -1.521 174.747 176.300 -0.052 0.000 0.984 117 R CA -0.338 55.770 56.100 0.014 0.000 0.861 117 R CB 1.615 31.972 30.300 0.094 0.000 1.104 117 R HN 0.525 nan 8.270 nan 0.000 0.451 118 V N 5.497 125.341 119.914 -0.116 0.000 2.417 118 V HA 0.393 4.514 4.120 0.002 0.000 0.291 118 V C -0.555 175.471 176.094 -0.112 0.000 1.024 118 V CA -0.736 61.512 62.300 -0.087 0.000 0.861 118 V CB 1.787 33.565 31.823 -0.075 0.000 0.985 118 V HN 0.542 nan 8.190 nan 0.000 0.436 119 V N 3.998 123.875 119.914 -0.062 0.000 2.444 119 V HA 0.748 4.869 4.120 0.002 0.000 0.294 119 V C -0.033 176.078 176.094 0.027 0.000 1.022 119 V CA -0.194 62.068 62.300 -0.064 0.000 0.850 119 V CB 1.826 33.604 31.823 -0.075 0.000 0.992 119 V HN 0.978 nan 8.190 nan 0.000 0.426 120 T N 1.752 116.350 114.554 0.074 0.000 2.868 120 T HA 0.371 4.723 4.350 0.002 0.000 0.306 120 T C 0.602 175.434 174.700 0.220 0.000 1.224 120 T CA -0.076 62.108 62.100 0.140 0.000 1.012 120 T CB 2.210 71.158 68.868 0.133 0.000 1.221 120 T HN 0.883 nan 8.240 nan 0.000 0.499 121 E N 1.098 121.427 120.200 0.214 0.000 2.435 121 E HA 0.189 4.540 4.350 0.002 0.000 0.195 121 E C 0.507 177.309 176.600 0.338 0.000 1.029 121 E CA -0.129 56.447 56.400 0.292 0.000 0.865 121 E CB 0.257 30.122 29.700 0.274 0.000 0.833 121 E HN 0.315 nan 8.360 nan 0.000 0.510 122 S N 1.232 117.045 115.700 0.189 0.000 2.530 122 S HA 0.277 4.749 4.470 0.002 0.000 0.322 122 S C -1.902 172.562 174.600 -0.227 0.000 1.085 122 S CA -1.999 56.248 58.200 0.077 0.000 1.096 122 S CB 1.585 64.865 63.200 0.134 0.000 0.988 122 S HN -0.179 nan 8.310 nan 0.000 0.466 123 P HA -0.107 nan 4.420 nan 0.000 0.216 123 P C 1.692 178.820 177.300 -0.287 0.000 1.153 123 P CA 1.322 63.938 63.100 -0.807 0.000 0.858 123 P CB -0.321 30.965 31.700 -0.690 0.000 0.789 124 W N 0.023 121.219 121.300 -0.173 0.000 2.519 124 W HA -0.063 4.598 4.660 0.002 0.000 0.266 124 W C 1.226 177.661 176.519 -0.141 0.000 1.253 124 W CA 0.450 57.700 57.345 -0.158 0.000 1.274 124 W CB -1.671 27.688 29.460 -0.169 0.000 1.114 124 W HN 0.091 nan 8.180 nan 0.000 0.596 125 H N 1.373 119.870 119.070 -0.954 0.000 2.428 125 H HA 0.041 4.598 4.556 0.002 0.000 0.296 125 H C 2.680 177.833 175.328 -0.292 0.000 1.062 125 H CA 2.353 57.871 56.048 -0.883 0.000 1.350 125 H CB -0.220 29.016 29.762 -0.876 0.000 1.403 125 H HN 0.193 nan 8.280 nan 0.000 0.533 126 A N 0.632 123.381 122.820 -0.120 0.000 1.930 126 A HA -0.128 4.193 4.320 0.002 0.000 0.217 126 A C 2.174 179.739 177.584 -0.032 0.000 1.175 126 A CA 1.255 53.256 52.037 -0.060 0.000 0.627 126 A CB -0.607 18.347 19.000 -0.076 0.000 0.815 126 A HN 0.350 nan 8.150 nan 0.000 0.443 127 L N -1.309 119.903 121.223 -0.017 0.000 2.046 127 L HA -0.084 4.258 4.340 0.002 0.000 0.208 127 L C 2.183 179.066 176.870 0.021 0.000 1.077 127 L CA 2.251 57.097 54.840 0.009 0.000 0.747 127 L CB -0.824 41.263 42.059 0.047 0.000 0.896 127 L HN 0.458 nan 8.230 nan 0.000 0.432 128 F N 0.417 120.340 119.950 -0.044 0.000 2.126 128 F HA -0.208 4.320 4.527 0.002 0.000 0.299 128 F C 2.223 177.928 175.800 -0.158 0.000 1.096 128 F CA 1.704 59.656 58.000 -0.081 0.000 1.255 128 F CB -0.639 38.305 39.000 -0.094 0.000 0.997 128 F HN 0.133 nan 8.300 nan 0.000 0.479 129 A N 0.653 123.352 122.820 -0.201 0.000 1.898 129 A HA -0.184 4.137 4.320 0.002 0.000 0.216 129 A C 2.354 179.850 177.584 -0.146 0.000 1.181 129 A CA 1.591 53.523 52.037 -0.175 0.000 0.620 129 A CB -0.887 18.162 19.000 0.082 0.000 0.819 129 A HN 0.508 nan 8.150 nan 0.000 0.442 130 R N -0.289 120.142 120.500 -0.115 0.000 2.096 130 R HA -0.163 4.178 4.340 0.002 0.000 0.235 130 R C 1.702 177.907 176.300 -0.159 0.000 1.127 130 R CA 1.870 57.920 56.100 -0.083 0.000 0.968 130 R CB -0.265 30.003 30.300 -0.053 0.000 0.861 130 R HN 0.494 nan 8.270 nan 0.000 0.440 131 N N -0.023 118.513 118.700 -0.274 0.000 2.135 131 N HA -0.120 4.621 4.740 0.002 0.000 0.186 131 N C 1.496 176.723 175.510 -0.472 0.000 1.027 131 N CA 1.284 54.139 53.050 -0.326 0.000 0.849 131 N CB -0.182 38.114 38.487 -0.319 0.000 1.002 131 N HN 0.149 nan 8.380 nan 0.000 0.425 132 M N -0.493 118.625 119.600 -0.804 0.000 2.132 132 M HA 0.087 4.568 4.480 0.002 0.000 0.263 132 M C -0.122 175.642 176.300 -0.893 0.000 1.065 132 M CA 1.088 55.749 55.300 -1.065 0.000 1.122 132 M CB -0.121 31.410 32.600 -1.782 0.000 1.365 132 M HN -0.099 nan 8.290 nan 0.000 0.411 133 F N -1.190 118.608 119.950 -0.254 0.000 2.450 133 F HA 0.471 4.999 4.527 0.002 0.000 0.361 133 F C 0.164 175.938 175.800 -0.043 0.000 1.092 133 F CA -1.276 56.659 58.000 -0.109 0.000 1.105 133 F CB 0.115 39.069 39.000 -0.076 0.000 1.458 133 F HN -0.313 nan 8.300 nan 0.000 0.496 134 I N 2.086 122.842 120.570 0.310 0.000 2.321 134 I HA 0.206 4.377 4.170 0.002 0.000 0.291 134 I C -0.558 175.715 176.117 0.259 0.000 0.998 134 I CA -0.409 61.018 61.300 0.212 0.000 1.227 134 I CB 0.793 38.936 38.000 0.238 0.000 1.368 134 I HN 0.162 nan 8.210 nan 0.000 0.466 135 L N 8.152 129.463 121.223 0.146 0.000 2.485 135 L HA 0.077 4.418 4.340 0.002 0.000 0.275 135 L C -1.286 175.761 176.870 0.295 0.000 1.207 135 L CA -1.172 53.766 54.840 0.164 0.000 0.855 135 L CB 0.271 42.382 42.059 0.087 0.000 1.114 135 L HN 0.380 nan 8.230 nan 0.000 0.485 136 P HA -0.198 nan 4.420 nan 0.000 0.216 136 P C 1.305 178.839 177.300 0.390 0.000 1.150 136 P CA 1.259 64.710 63.100 0.584 0.000 0.843 136 P CB -0.020 31.954 31.700 0.456 0.000 0.787 137 R N 0.044 120.676 120.500 0.220 0.000 2.200 137 R HA -0.087 4.254 4.340 0.002 0.000 0.234 137 R C 1.981 178.328 176.300 0.078 0.000 1.127 137 R CA 1.195 57.379 56.100 0.140 0.000 0.989 137 R CB -0.794 29.563 30.300 0.095 0.000 0.869 137 R HN 0.130 nan 8.270 nan 0.000 0.459 138 R N -0.304 120.197 120.500 0.002 0.000 2.316 138 R HA 0.001 4.342 4.340 0.002 0.000 0.202 138 R C 0.402 176.532 176.300 -0.283 0.000 1.029 138 R CA 0.738 56.732 56.100 -0.175 0.000 1.018 138 R CB 0.073 30.194 30.300 -0.299 0.000 0.888 138 R HN 0.268 nan 8.270 nan 0.000 0.471 139 F N -0.690 119.284 119.950 0.039 0.000 2.678 139 F HA 0.323 4.851 4.527 0.002 0.000 0.305 139 F C 0.996 176.800 175.800 0.007 0.000 1.090 139 F CA 0.369 58.364 58.000 -0.008 0.000 1.272 139 F CB 1.029 39.982 39.000 -0.079 0.000 1.060 139 F HN 0.026 nan 8.300 nan 0.000 0.576 140 G N 1.103 110.006 108.800 0.171 0.000 2.629 140 G HA2 0.024 3.985 3.960 0.002 0.000 0.686 140 G HA3 0.024 3.985 3.960 0.002 0.000 0.686 140 G C -0.333 174.641 174.900 0.123 0.000 1.232 140 G CA -0.928 44.243 45.100 0.119 0.000 0.803 140 G HN 0.772 nan 8.290 nan 0.000 0.638 148 F N 3.112 123.102 119.950 0.068 0.000 2.543 148 F HA 0.474 5.002 4.527 0.002 0.000 0.375 148 F C -0.056 175.781 175.800 0.062 0.000 1.075 148 F CA 0.686 58.734 58.000 0.080 0.000 1.225 148 F CB 0.794 39.842 39.000 0.080 0.000 1.099 148 F HN 0.347 nan 8.300 nan 0.000 0.561 149 V N 8.309 127.984 119.914 -0.398 0.000 2.349 149 V HA 0.270 4.392 4.120 0.002 0.000 0.284 149 V C -2.098 173.752 176.094 -0.407 0.000 1.014 149 V CA -1.860 60.297 62.300 -0.238 0.000 0.826 149 V CB 1.133 32.877 31.823 -0.132 0.000 1.009 149 V HN 0.653 nan 8.190 nan 0.000 0.431 150 P HA 0.117 nan 4.420 nan 0.000 0.261 150 P C 0.946 178.202 177.300 -0.073 0.000 1.183 150 P CA 0.424 63.486 63.100 -0.064 0.000 0.761 150 P CB 0.831 32.597 31.700 0.109 0.000 0.785 151 G N 1.336 110.110 108.800 -0.042 0.000 2.833 151 G HA2 0.193 4.154 3.960 0.002 0.000 0.210 151 G HA3 0.193 4.154 3.960 0.002 0.000 0.210 151 G C -0.315 174.653 174.900 0.113 0.000 1.139 151 G CA 0.300 45.418 45.100 0.030 0.000 0.771 151 G HN 0.432 nan 8.290 nan 0.000 0.535 152 F N -0.434 119.499 119.950 -0.027 0.000 2.703 152 F HA 0.532 5.061 4.527 0.002 0.000 0.308 152 F C -1.172 174.612 175.800 -0.026 0.000 1.126 152 F CA -0.583 57.399 58.000 -0.030 0.000 0.959 152 F CB 2.153 41.126 39.000 -0.045 0.000 1.297 152 F HN -0.176 nan 8.300 nan 0.000 0.441 153 T N 2.677 117.320 114.554 0.148 0.000 2.921 153 T HA 0.570 4.921 4.350 0.002 0.000 0.297 153 T C -1.507 173.283 174.700 0.151 0.000 1.013 153 T CA -0.609 61.558 62.100 0.111 0.000 0.990 153 T CB 1.875 70.770 68.868 0.046 0.000 1.023 153 T HN 0.298 nan 8.240 nan 0.000 0.447 154 V N 3.518 123.491 119.914 0.099 0.000 2.350 154 V HA 0.401 4.522 4.120 0.002 0.000 0.276 154 V C -0.113 176.039 176.094 0.097 0.000 1.028 154 V CA -0.687 61.673 62.300 0.101 0.000 0.860 154 V CB 1.493 33.343 31.823 0.045 0.000 0.990 154 V HN 0.728 nan 8.190 nan 0.000 0.453 155 V N 5.279 125.275 119.914 0.136 0.000 2.318 155 V HA 0.323 4.444 4.120 0.002 0.000 0.271 155 V C 0.025 176.185 176.094 0.110 0.000 1.030 155 V CA -0.470 61.892 62.300 0.104 0.000 0.844 155 V CB 0.708 32.605 31.823 0.123 0.000 1.015 155 V HN 0.839 nan 8.190 nan 0.000 0.460 156 H N 4.643 123.692 119.070 -0.036 0.000 2.595 156 H HA 0.651 5.208 4.556 0.002 0.000 0.313 156 H C -0.346 174.944 175.328 -0.064 0.000 1.023 156 H CA -0.369 55.631 56.048 -0.081 0.000 1.218 156 H CB 1.674 31.354 29.762 -0.137 0.000 1.403 156 H HN 0.675 nan 8.280 nan 0.000 0.477 157 A N 7.774 130.401 122.820 -0.322 0.000 3.159 157 A HA 0.260 4.582 4.320 0.002 0.000 0.330 157 A C -2.027 175.403 177.584 -0.256 0.000 1.032 157 A CA -1.196 50.759 52.037 -0.138 0.000 0.841 157 A CB 0.518 19.525 19.000 0.012 0.000 1.093 157 A HN 0.565 nan 8.150 nan 0.000 0.478 158 P HA -0.212 nan 4.420 nan 0.000 0.218 158 P C 0.717 177.840 177.300 -0.295 0.000 1.148 158 P CA 1.494 64.300 63.100 -0.491 0.000 0.822 158 P CB 0.028 31.328 31.700 -0.668 0.000 0.784 159 Y N -1.511 118.799 120.300 0.016 0.000 2.457 159 Y HA 0.109 4.660 4.550 0.002 0.000 0.292 159 Y C 1.433 177.282 175.900 -0.085 0.000 1.125 159 Y CA -0.155 57.978 58.100 0.054 0.000 1.254 159 Y CB -0.961 37.611 38.460 0.185 0.000 1.012 159 Y HN -0.144 nan 8.280 nan 0.000 0.555 160 F N 2.344 122.128 119.950 -0.277 0.000 2.504 160 F HA 0.230 4.759 4.527 0.002 0.000 0.369 160 F C -0.093 175.555 175.800 -0.253 0.000 1.082 160 F CA -0.703 56.977 58.000 -0.534 0.000 1.216 160 F CB 0.349 38.922 39.000 -0.713 0.000 1.108 160 F HN -0.048 nan 8.300 nan 0.000 0.554 161 Q N 5.899 125.421 119.800 -0.463 0.000 2.348 161 Q HA 0.576 4.917 4.340 0.002 0.000 0.265 161 Q C -0.254 175.619 176.000 -0.212 0.000 0.998 161 Q CA -1.039 54.648 55.803 -0.193 0.000 0.831 161 Q CB 1.619 30.267 28.738 -0.151 0.000 1.251 161 Q HN 0.833 nan 8.270 nan 0.000 0.456 162 A N 2.397 125.267 122.820 0.083 0.000 2.425 162 A HA 0.362 4.683 4.320 0.002 0.000 0.242 162 A C -0.154 177.443 177.584 0.021 0.000 1.077 162 A CA -0.234 51.875 52.037 0.120 0.000 0.781 162 A CB 0.562 19.636 19.000 0.124 0.000 1.020 162 A HN 0.529 nan 8.150 nan 0.000 0.494 163 V N 4.301 124.224 119.914 0.014 0.000 2.349 163 V HA 0.219 4.340 4.120 0.002 0.000 0.284 163 V C -1.769 174.339 176.094 0.023 0.000 1.014 163 V CA -0.918 61.383 62.300 0.002 0.000 0.826 163 V CB 1.386 33.193 31.823 -0.026 0.000 1.009 163 V HN 0.790 nan 8.190 nan 0.000 0.431 164 P HA -0.244 nan 4.420 nan 0.000 0.217 164 P C 1.687 179.007 177.300 0.035 0.000 1.162 164 P CA 1.338 64.471 63.100 0.055 0.000 0.901 164 P CB 0.376 32.116 31.700 0.065 0.000 0.793 165 E N -0.357 119.857 120.200 0.022 0.000 2.110 165 E HA -0.226 4.125 4.350 0.002 0.000 0.193 165 E C 2.151 178.752 176.600 0.002 0.000 0.988 165 E CA 1.250 57.657 56.400 0.011 0.000 0.804 165 E CB -0.225 29.479 29.700 0.007 0.000 0.745 165 E HN 0.122 nan 8.360 nan 0.000 0.458 166 R N -0.241 120.259 120.500 0.000 0.000 2.112 166 R HA -0.040 4.301 4.340 0.002 0.000 0.216 166 R C 1.069 177.365 176.300 -0.007 0.000 1.080 166 R CA 1.236 57.333 56.100 -0.005 0.000 0.996 166 R CB 0.228 30.524 30.300 -0.007 0.000 0.902 166 R HN 0.018 nan 8.270 nan 0.000 0.449 167 D N -1.079 119.321 120.400 0.000 0.000 2.366 167 D HA 0.123 4.764 4.640 0.002 0.000 0.205 167 D C 0.784 177.098 176.300 0.023 0.000 1.022 167 D CA 0.999 54.996 54.000 -0.005 0.000 0.868 167 D CB 0.864 41.651 40.800 -0.022 0.000 0.953 167 D HN 0.461 nan 8.370 nan 0.000 0.514 168 G N 1.849 110.665 108.800 0.026 0.000 2.160 168 G HA2 -0.246 3.715 3.960 0.002 0.000 0.244 168 G HA3 -0.246 3.715 3.960 0.002 0.000 0.244 168 G C 0.525 175.516 174.900 0.151 0.000 1.022 168 G CA 0.748 45.865 45.100 0.028 0.000 0.741 168 G HN 0.450 nan 8.290 nan 0.000 0.508 169 T N -3.393 111.245 114.554 0.140 0.000 2.944 169 T HA 0.665 5.016 4.350 0.002 0.000 0.284 169 T C 1.245 176.065 174.700 0.201 0.000 1.010 169 T CA 0.047 62.245 62.100 0.162 0.000 1.025 169 T CB 2.199 71.139 68.868 0.120 0.000 1.079 169 T HN 0.237 nan 8.240 nan 0.000 0.516 170 R N 0.395 121.079 120.500 0.306 0.000 2.073 170 R HA 0.015 4.357 4.340 0.002 0.000 0.229 170 R C 0.942 177.352 176.300 0.184 0.000 1.120 170 R CA 1.419 57.678 56.100 0.264 0.000 0.967 170 R CB -0.241 30.251 30.300 0.320 0.000 0.862 170 R HN 0.872 nan 8.270 nan 0.000 0.436 171 S N -1.779 114.034 115.700 0.189 0.000 2.973 171 S HA 0.072 4.543 4.470 0.002 0.000 0.317 171 S C 0.545 175.224 174.600 0.132 0.000 1.196 171 S CA -0.612 57.674 58.200 0.143 0.000 0.894 171 S CB 0.991 64.276 63.200 0.142 0.000 1.292 171 S HN 0.320 nan 8.310 nan 0.000 0.614 172 E N -0.078 120.192 120.200 0.117 0.000 2.347 172 E HA 0.106 4.457 4.350 0.002 0.000 0.196 172 E C 0.084 176.741 176.600 0.094 0.000 1.008 172 E CA 0.560 57.019 56.400 0.098 0.000 0.852 172 E CB -0.333 29.430 29.700 0.106 0.000 0.783 172 E HN 0.296 nan 8.360 nan 0.000 0.505 173 V N 1.395 121.348 119.914 0.066 0.000 2.539 173 V HA 0.405 4.526 4.120 0.002 0.000 0.292 173 V C -0.795 175.393 176.094 0.156 0.000 1.045 173 V CA -0.599 61.696 62.300 -0.008 0.000 0.945 173 V CB 0.976 32.654 31.823 -0.243 0.000 0.993 173 V HN 0.229 nan 8.190 nan 0.000 0.464 174 F N 3.897 123.827 119.950 -0.033 0.000 2.623 174 F HA 0.630 5.158 4.527 0.002 0.000 0.323 174 F C -1.199 174.606 175.800 0.008 0.000 1.158 174 F CA -0.516 57.490 58.000 0.009 0.000 1.030 174 F CB 1.646 40.601 39.000 -0.075 0.000 1.280 174 F HN 0.210 nan 8.300 nan 0.000 0.474 175 V N 5.629 125.192 119.914 -0.585 0.000 2.357 175 V HA 0.729 4.851 4.120 0.002 0.000 0.281 175 V C 0.063 175.792 176.094 -0.609 0.000 1.015 175 V CA -0.364 61.709 62.300 -0.378 0.000 0.827 175 V CB 1.223 32.937 31.823 -0.180 0.000 1.018 175 V HN 0.995 nan 8.190 nan 0.000 0.432 176 G N 4.745 113.282 108.800 -0.438 0.000 2.461 176 G HA2 0.803 4.765 3.960 0.002 0.000 0.323 176 G HA3 0.803 4.765 3.960 0.002 0.000 0.323 176 G C -1.024 173.875 174.900 -0.003 0.000 1.229 176 G CA -0.584 44.399 45.100 -0.196 0.000 0.941 176 G HN 0.558 nan 8.290 nan 0.000 0.477 177 I N 1.202 121.690 120.570 -0.137 0.000 2.406 177 I HA 0.393 4.564 4.170 0.002 0.000 0.290 177 I C -0.004 175.866 176.117 -0.412 0.000 0.999 177 I CA -0.713 60.427 61.300 -0.267 0.000 1.124 177 I CB 2.276 40.044 38.000 -0.388 0.000 1.289 177 I HN 0.431 nan 8.210 nan 0.000 0.441 178 S N 5.229 120.644 115.700 -0.475 0.000 2.669 178 S HA 0.437 4.908 4.470 0.002 0.000 0.315 178 S C 0.466 174.859 174.600 -0.345 0.000 1.106 178 S CA -0.497 57.426 58.200 -0.460 0.000 1.107 178 S CB 0.385 63.197 63.200 -0.647 0.000 0.990 178 S HN 0.464 nan 8.310 nan 0.000 0.471 179 F N 2.956 122.855 119.950 -0.085 0.000 2.259 179 F HA 0.022 4.551 4.527 0.002 0.000 0.298 179 F C 2.609 178.364 175.800 -0.075 0.000 1.088 179 F CA 1.143 59.125 58.000 -0.029 0.000 1.358 179 F CB -0.133 38.750 39.000 -0.195 0.000 1.040 179 F HN 0.650 nan 8.300 nan 0.000 0.505 180 Q N 0.883 120.727 119.800 0.074 0.000 2.079 180 Q HA -0.162 4.180 4.340 0.002 0.000 0.200 180 Q C 1.923 177.883 176.000 -0.067 0.000 0.974 180 Q CA 1.536 57.355 55.803 0.026 0.000 0.840 180 Q CB -0.054 28.700 28.738 0.027 0.000 0.898 180 Q HN 0.349 nan 8.270 nan 0.000 0.430 181 R N -0.275 120.138 120.500 -0.146 0.000 2.297 181 R HA 0.163 4.504 4.340 0.002 0.000 0.197 181 R C -0.047 176.044 176.300 -0.348 0.000 0.943 181 R CA 0.161 56.143 56.100 -0.196 0.000 1.038 181 R CB 0.236 30.427 30.300 -0.181 0.000 0.957 181 R HN 0.200 nan 8.270 nan 0.000 0.484 182 R N 0.716 120.885 120.500 -0.552 0.000 3.209 182 R HA -0.158 4.183 4.340 0.002 0.000 0.252 182 R C -1.178 174.400 176.300 -1.205 0.000 0.958 182 R CA 0.415 55.705 56.100 -1.350 0.000 0.651 182 R CB -1.900 27.822 30.300 -0.963 0.000 1.142 182 R HN 0.176 nan 8.270 nan 0.000 0.441 183 L N -0.236 120.610 121.223 -0.628 0.000 2.422 183 L HA 0.695 5.036 4.340 0.002 0.000 0.264 183 L C -0.304 176.646 176.870 0.133 0.000 0.984 183 L CA -1.278 53.481 54.840 -0.136 0.000 0.819 183 L CB 2.599 44.620 42.059 -0.064 0.000 1.330 183 L HN -0.161 nan 8.230 nan 0.000 0.410 184 V N 3.353 123.404 119.914 0.230 0.000 2.483 184 V HA 0.437 4.558 4.120 0.002 0.000 0.297 184 V C -0.801 175.432 176.094 0.232 0.000 1.027 184 V CA -0.474 61.941 62.300 0.191 0.000 0.855 184 V CB 2.116 34.020 31.823 0.134 0.000 0.995 184 V HN 0.437 nan 8.190 nan 0.000 0.424 185 L N 7.369 128.771 121.223 0.297 0.000 2.305 185 L HA 0.722 5.063 4.340 0.002 0.000 0.284 185 L C -0.778 176.227 176.870 0.225 0.000 1.013 185 L CA 0.151 55.172 54.840 0.302 0.000 0.819 185 L CB 1.207 43.523 42.059 0.427 0.000 1.227 185 L HN 0.560 nan 8.230 nan 0.000 0.417 186 I N 6.266 126.917 120.570 0.135 0.000 2.466 186 I HA 0.668 4.839 4.170 0.002 0.000 0.289 186 I C -0.759 175.325 176.117 -0.056 0.000 1.026 186 I CA -0.851 60.493 61.300 0.073 0.000 1.078 186 I CB 2.033 40.118 38.000 0.141 0.000 1.249 186 I HN 0.502 nan 8.210 nan 0.000 0.429 187 V N 1.346 121.246 119.914 -0.022 0.000 3.159 187 V HA 0.923 5.045 4.120 0.002 0.000 0.308 187 V C 0.550 176.627 176.094 -0.029 0.000 1.190 187 V CA 0.057 62.324 62.300 -0.055 0.000 1.037 187 V CB 1.246 33.078 31.823 0.015 0.000 1.060 187 V HN 1.007 nan 8.190 nan 0.000 0.437 188 G N 0.800 109.586 108.800 -0.024 0.000 2.328 188 G HA2 -0.219 3.743 3.960 0.002 0.000 0.256 188 G HA3 -0.219 3.743 3.960 0.002 0.000 0.256 188 G C 0.536 175.402 174.900 -0.057 0.000 1.014 188 G CA 1.066 46.157 45.100 -0.014 0.000 0.620 188 G HN 1.836 nan 8.290 nan 0.000 0.530 189 T N -0.687 113.787 114.554 -0.133 0.000 2.841 189 T HA 0.644 4.995 4.350 0.002 0.000 0.283 189 T C 0.925 175.626 174.700 0.003 0.000 1.000 189 T CA -0.067 61.992 62.100 -0.069 0.000 0.977 189 T CB 1.407 70.148 68.868 -0.210 0.000 0.979 189 T HN 0.165 nan 8.240 nan 0.000 0.446 190 K N 2.627 123.126 120.400 0.165 0.000 2.393 190 K HA 0.095 4.416 4.320 0.002 0.000 0.193 190 K C -0.108 176.775 176.600 0.472 0.000 1.026 190 K CA -0.178 56.269 56.287 0.267 0.000 1.064 190 K CB 0.101 32.800 32.500 0.331 0.000 0.833 190 K HN 0.590 nan 8.250 nan 0.000 0.521 191 Y N 1.874 122.317 120.300 0.239 0.000 2.713 191 Y HA -0.057 4.494 4.550 0.002 0.000 0.341 191 Y C 1.260 177.219 175.900 0.098 0.000 1.167 191 Y CA -0.832 57.391 58.100 0.204 0.000 1.503 191 Y CB 0.358 38.917 38.460 0.165 0.000 1.199 191 Y HN 0.085 nan 8.280 nan 0.000 0.525 192 A N 5.085 127.649 122.820 -0.426 0.000 2.024 192 A HA -0.142 4.179 4.320 0.002 0.000 0.220 192 A C 2.369 179.284 177.584 -1.114 0.000 1.164 192 A CA 1.638 53.103 52.037 -0.952 0.000 0.643 192 A CB -1.321 16.784 19.000 -1.491 0.000 0.806 192 A HN 1.028 nan 8.150 nan 0.000 0.451 193 G N -0.172 107.836 108.800 -1.320 0.000 2.469 193 G HA2 -0.265 3.696 3.960 0.002 0.000 0.220 193 G HA3 -0.265 3.696 3.960 0.002 0.000 0.220 193 G C 1.311 176.112 174.900 -0.164 0.000 1.136 193 G CA 1.021 45.698 45.100 -0.705 0.000 0.759 193 G HN 0.538 nan 8.290 nan 0.000 0.562 194 E N 0.423 120.614 120.200 -0.014 0.000 2.118 194 E HA -0.121 4.231 4.350 0.002 0.000 0.195 194 E C 2.547 179.167 176.600 0.033 0.000 0.992 194 E CA 0.716 57.175 56.400 0.098 0.000 0.804 194 E CB -0.190 29.587 29.700 0.128 0.000 0.741 194 E HN 0.577 nan 8.360 nan 0.000 0.458 195 I N 0.899 121.435 120.570 -0.056 0.000 2.233 195 I HA -0.232 3.940 4.170 0.002 0.000 0.243 195 I C 2.669 178.875 176.117 0.149 0.000 1.093 195 I CA 1.027 62.340 61.300 0.023 0.000 1.380 195 I CB -0.241 37.753 38.000 -0.009 0.000 1.067 195 I HN 0.032 nan 8.210 nan 0.000 0.413 196 K N 1.361 121.825 120.400 0.107 0.000 2.002 196 K HA -0.194 4.128 4.320 0.002 0.000 0.209 196 K C 2.127 178.767 176.600 0.067 0.000 1.048 196 K CA 1.408 57.734 56.287 0.065 0.000 0.930 196 K CB 0.074 32.495 32.500 -0.131 0.000 0.714 196 K HN -0.013 nan 8.250 nan 0.000 0.438 197 K N 0.771 121.185 120.400 0.023 0.000 2.211 197 K HA -0.054 4.267 4.320 0.002 0.000 0.203 197 K C 2.263 178.956 176.600 0.155 0.000 1.050 197 K CA 1.477 57.786 56.287 0.037 0.000 0.945 197 K CB -0.156 32.397 32.500 0.088 0.000 0.732 197 K HN 0.413 nan 8.250 nan 0.000 0.451 198 S N 0.710 116.482 115.700 0.120 0.000 2.406 198 S HA -0.025 4.447 4.470 0.002 0.000 0.228 198 S C 1.953 176.562 174.600 0.015 0.000 1.020 198 S CA 0.432 58.673 58.200 0.068 0.000 0.965 198 S CB -0.150 63.072 63.200 0.036 0.000 0.798 198 S HN 0.017 nan 8.310 nan 0.000 0.488 199 I N 0.971 121.576 120.570 0.057 0.000 2.439 199 I HA 0.037 4.208 4.170 0.002 0.000 0.251 199 I C 2.160 178.333 176.117 0.093 0.000 1.139 199 I CA 0.686 61.982 61.300 -0.007 0.000 1.438 199 I CB -1.257 36.766 38.000 0.039 0.000 1.085 199 I HN 0.273 nan 8.210 nan 0.000 0.427 200 F N 2.328 122.280 119.950 0.003 0.000 2.134 200 F HA -0.203 4.325 4.527 0.002 0.000 0.299 200 F C 2.534 178.374 175.800 0.066 0.000 1.097 200 F CA 1.711 59.726 58.000 0.024 0.000 1.264 200 F CB -0.877 38.043 39.000 -0.132 0.000 1.001 200 F HN 0.006 nan 8.300 nan 0.000 0.479 201 T N 0.124 114.686 114.554 0.012 0.000 2.746 201 T HA -0.146 4.205 4.350 0.002 0.000 0.267 201 T C 2.287 177.018 174.700 0.052 0.000 1.039 201 T CA 1.604 63.697 62.100 -0.010 0.000 1.142 201 T CB -0.680 68.243 68.868 0.092 0.000 0.866 201 T HN 0.129 nan 8.240 nan 0.000 0.444 202 V N 1.488 121.385 119.914 -0.028 0.000 2.358 202 V HA -0.134 3.987 4.120 0.002 0.000 0.246 202 V C 2.552 178.680 176.094 0.058 0.000 1.047 202 V CA 1.266 63.536 62.300 -0.050 0.000 1.035 202 V CB -0.480 30.957 31.823 -0.644 0.000 0.658 202 V HN 0.433 nan 8.190 nan 0.000 0.452 203 M N -0.051 119.529 119.600 -0.033 0.000 2.229 203 M HA -0.092 4.389 4.480 0.002 0.000 0.264 203 M C 1.885 178.224 176.300 0.065 0.000 1.063 203 M CA 1.355 56.620 55.300 -0.058 0.000 1.114 203 M CB -1.469 30.988 32.600 -0.237 0.000 1.387 203 M HN 0.361 nan 8.290 nan 0.000 0.420 204 N N -0.750 117.976 118.700 0.044 0.000 2.520 204 N HA -0.145 4.596 4.740 0.002 0.000 0.185 204 N C 1.420 177.081 175.510 0.251 0.000 1.068 204 N CA 0.760 53.868 53.050 0.096 0.000 0.911 204 N CB -0.207 38.189 38.487 -0.151 0.000 0.961 204 N HN 0.442 nan 8.380 nan 0.000 0.446 205 Y N 0.437 120.790 120.300 0.088 0.000 2.353 205 Y HA 0.215 4.766 4.550 0.002 0.000 0.294 205 Y C 1.918 177.826 175.900 0.014 0.000 1.135 205 Y CA 0.673 58.769 58.100 -0.007 0.000 1.176 205 Y CB -0.143 38.197 38.460 -0.200 0.000 1.124 205 Y HN -0.121 nan 8.280 nan 0.000 0.537 206 L N -0.592 120.716 121.223 0.142 0.000 2.109 206 L HA -0.178 4.163 4.340 0.002 0.000 0.207 206 L C 2.277 179.175 176.870 0.047 0.000 1.086 206 L CA 0.666 55.556 54.840 0.083 0.000 0.760 206 L CB -0.489 41.686 42.059 0.192 0.000 0.910 206 L HN 0.278 nan 8.230 nan 0.000 0.437 207 M N -0.223 119.430 119.600 0.088 0.000 2.086 207 M HA -0.093 4.389 4.480 0.002 0.000 0.261 207 M C -0.060 176.308 176.300 0.114 0.000 1.067 207 M CA 1.933 57.318 55.300 0.141 0.000 1.116 207 M CB -2.087 30.649 32.600 0.227 0.000 1.348 207 M HN 0.000 nan 8.290 nan 0.000 0.407 208 P HA -0.174 nan 4.420 nan 0.000 0.215 208 P C 1.110 178.391 177.300 -0.032 0.000 1.157 208 P CA 1.460 64.577 63.100 0.028 0.000 0.874 208 P CB -0.204 31.466 31.700 -0.050 0.000 0.790 209 K N -0.877 119.460 120.400 -0.105 0.000 2.442 209 K HA -0.099 4.222 4.320 0.002 0.000 0.199 209 K C 1.632 178.233 176.600 0.003 0.000 1.044 209 K CA 0.839 57.070 56.287 -0.092 0.000 0.941 209 K CB -0.178 32.230 32.500 -0.153 0.000 0.759 209 K HN 0.142 nan 8.250 nan 0.000 0.472 210 R N -0.489 120.045 120.500 0.057 0.000 2.546 210 R HA 0.061 4.402 4.340 0.002 0.000 0.320 210 R C 0.382 176.766 176.300 0.140 0.000 1.021 210 R CA 0.303 56.478 56.100 0.126 0.000 1.088 210 R CB 0.986 31.410 30.300 0.207 0.000 1.278 210 R HN 0.321 nan 8.270 nan 0.000 0.557 211 G N 0.983 109.836 108.800 0.088 0.000 2.143 211 G HA2 -0.244 3.717 3.960 0.002 0.000 0.248 211 G HA3 -0.244 3.717 3.960 0.002 0.000 0.248 211 G C 0.004 174.963 174.900 0.098 0.000 0.991 211 G CA 0.193 45.342 45.100 0.080 0.000 0.689 211 G HN 0.154 nan 8.290 nan 0.000 0.522 212 V N 1.247 121.233 119.914 0.120 0.000 2.370 212 V HA 0.554 4.675 4.120 0.002 0.000 0.279 212 V C 0.303 176.563 176.094 0.278 0.000 1.029 212 V CA -0.913 61.480 62.300 0.154 0.000 0.870 212 V CB 1.259 33.148 31.823 0.112 0.000 0.984 212 V HN 0.377 nan 8.190 nan 0.000 0.451 213 F N 9.869 129.901 119.950 0.138 0.000 2.466 213 F HA 0.458 4.987 4.527 0.002 0.000 0.363 213 F C -1.995 173.986 175.800 0.301 0.000 1.109 213 F CA -2.910 55.212 58.000 0.204 0.000 1.161 213 F CB 0.658 39.730 39.000 0.119 0.000 1.117 213 F HN 0.315 nan 8.300 nan 0.000 0.539 214 P HA 0.257 nan 4.420 nan 0.000 0.285 214 P C -1.266 175.828 177.300 -0.344 0.000 1.259 214 P CA -0.296 62.802 63.100 -0.004 0.000 0.794 214 P CB 1.453 33.323 31.700 0.284 0.000 0.940 215 M N 2.062 121.523 119.600 -0.231 0.000 2.393 215 M HA 0.262 4.744 4.480 0.002 0.000 0.299 215 M C 0.008 176.421 176.300 0.189 0.000 1.103 215 M CA -0.531 54.763 55.300 -0.010 0.000 0.910 215 M CB 2.765 35.303 32.600 -0.102 0.000 1.659 215 M HN 0.430 nan 8.290 nan 0.000 0.445 216 H N 2.331 121.605 119.070 0.339 0.000 2.914 216 H HA 0.667 5.225 4.556 0.002 0.000 0.264 216 H C -1.232 174.059 175.328 -0.061 0.000 1.433 216 H CA -0.372 55.821 56.048 0.241 0.000 1.342 216 H CB 0.225 30.281 29.762 0.491 0.000 1.582 216 H HN 0.810 nan 8.280 nan 0.000 0.525 217 A N 2.995 125.721 122.820 -0.156 0.000 2.601 217 A HA 0.437 4.758 4.320 0.002 0.000 0.291 217 A C -0.747 176.717 177.584 -0.200 0.000 1.075 217 A CA -0.524 51.246 52.037 -0.445 0.000 0.671 217 A CB 1.206 19.464 19.000 -1.236 0.000 1.277 217 A HN 0.605 nan 8.150 nan 0.000 0.417 218 S N -0.078 115.515 115.700 -0.178 0.000 2.722 218 S HA 0.955 5.426 4.470 0.002 0.000 0.292 218 S C -0.058 174.433 174.600 -0.182 0.000 1.135 218 S CA 0.011 58.156 58.200 -0.091 0.000 1.003 218 S CB 1.714 64.858 63.200 -0.093 0.000 1.067 218 S HN 2.504 nan 8.310 nan 0.000 0.546 219 A N 1.135 123.835 122.820 -0.201 0.000 2.605 219 A HA 0.739 5.060 4.320 0.002 0.000 0.294 219 A C -1.278 176.271 177.584 -0.059 0.000 1.062 219 A CA -0.940 50.988 52.037 -0.182 0.000 0.682 219 A CB 1.061 19.685 19.000 -0.628 0.000 1.278 219 A HN 1.225 nan 8.150 nan 0.000 0.410 220 N N -0.619 118.106 118.700 0.043 0.000 2.853 220 N HA 0.738 5.479 4.740 0.002 0.000 0.258 220 N C -1.735 173.785 175.510 0.017 0.000 1.444 220 N CA -0.591 52.475 53.050 0.028 0.000 0.837 220 N CB 1.821 40.330 38.487 0.037 0.000 1.489 220 N HN 1.290 nan 8.380 nan 0.000 0.529 221 V N -0.925 118.993 119.914 0.007 0.000 2.841 221 V HA 0.874 4.995 4.120 0.002 0.000 0.310 221 V C 0.356 176.454 176.094 0.006 0.000 1.090 221 V CA -0.326 61.974 62.300 -0.001 0.000 0.930 221 V CB 1.381 33.195 31.823 -0.015 0.000 1.014 221 V HN 1.045 nan 8.190 nan 0.000 0.425 222 G N 2.956 111.761 108.800 0.008 0.000 2.588 222 G HA2 0.267 4.228 3.960 0.002 0.000 0.281 222 G HA3 0.267 4.228 3.960 0.002 0.000 0.281 222 G C 0.472 175.374 174.900 0.004 0.000 1.236 222 G CA 0.145 45.250 45.100 0.008 0.000 0.969 222 G HN 0.986 nan 8.290 nan 0.000 0.504 223 K N -0.581 119.821 120.400 0.003 0.000 2.074 223 K HA -0.126 4.195 4.320 0.002 0.000 0.209 223 K C 1.678 178.280 176.600 0.005 0.000 1.048 223 K CA 1.594 57.882 56.287 0.002 0.000 0.926 223 K CB 0.073 32.574 32.500 0.001 0.000 0.713 223 K HN 0.368 nan 8.250 nan 0.000 0.444 224 E N -0.848 119.356 120.200 0.007 0.000 2.494 224 E HA 0.023 4.374 4.350 0.002 0.000 0.193 224 E C 0.895 177.502 176.600 0.011 0.000 1.074 224 E CA 0.772 57.178 56.400 0.010 0.000 0.867 224 E CB 0.537 30.244 29.700 0.012 0.000 0.924 224 E HN 0.595 nan 8.360 nan 0.000 0.502 225 G N 2.447 111.251 108.800 0.007 0.000 2.157 225 G HA2 -0.247 3.714 3.960 0.002 0.000 0.248 225 G HA3 -0.247 3.714 3.960 0.002 0.000 0.248 225 G C -0.147 174.752 174.900 -0.002 0.000 0.979 225 G CA 0.205 45.307 45.100 0.003 0.000 0.650 225 G HN 0.407 nan 8.290 nan 0.000 0.529 226 D N 0.834 121.235 120.400 0.000 0.000 2.343 226 D HA 0.392 5.033 4.640 0.002 0.000 0.255 226 D C 0.457 176.743 176.300 -0.023 0.000 1.187 226 D CA -0.362 53.635 54.000 -0.005 0.000 0.875 226 D CB 2.099 42.903 40.800 0.007 0.000 1.136 226 D HN 0.112 nan 8.370 nan 0.000 0.469 227 V N 1.297 121.176 119.914 -0.059 0.000 2.644 227 V HA 0.592 4.714 4.120 0.002 0.000 0.295 227 V C 0.511 176.534 176.094 -0.119 0.000 1.053 227 V CA -0.623 61.618 62.300 -0.099 0.000 0.987 227 V CB 1.239 32.957 31.823 -0.175 0.000 1.006 227 V HN 0.893 nan 8.190 nan 0.000 0.472 228 A N 3.966 126.720 122.820 -0.109 0.000 2.393 228 A HA 0.829 5.151 4.320 0.002 0.000 0.306 228 A C -1.117 176.306 177.584 -0.268 0.000 1.050 228 A CA -0.493 51.442 52.037 -0.170 0.000 0.724 228 A CB 1.788 20.758 19.000 -0.050 0.000 1.248 228 A HN 0.592 nan 8.150 nan 0.000 0.424 229 V N 1.948 121.619 119.914 -0.404 0.000 2.555 229 V HA 0.624 4.745 4.120 0.002 0.000 0.302 229 V C -1.258 174.592 176.094 -0.407 0.000 1.038 229 V CA -0.320 61.770 62.300 -0.350 0.000 0.887 229 V CB 1.324 32.970 31.823 -0.295 0.000 0.991 229 V HN 0.698 nan 8.190 nan 0.000 0.434 230 F N 4.130 123.985 119.950 -0.158 0.000 2.460 230 F HA 0.672 5.200 4.527 0.002 0.000 0.341 230 F C -0.460 175.216 175.800 -0.206 0.000 1.130 230 F CA -0.699 57.279 58.000 -0.037 0.000 0.962 230 F CB 1.275 40.237 39.000 -0.063 0.000 1.171 230 F HN 0.246 nan 8.300 nan 0.000 0.436 231 F N 1.331 121.315 119.950 0.056 0.000 2.450 231 F HA 0.832 5.360 4.527 0.002 0.000 0.332 231 F C 0.457 176.020 175.800 -0.396 0.000 1.093 231 F CA -1.072 56.744 58.000 -0.307 0.000 1.003 231 F CB 2.260 40.788 39.000 -0.786 0.000 1.151 231 F HN 0.588 nan 8.300 nan 0.000 0.474 232 G N 2.903 111.634 108.800 -0.115 0.000 2.433 232 G HA2 0.354 4.315 3.960 0.002 0.000 0.306 232 G HA3 0.354 4.315 3.960 0.002 0.000 0.306 232 G C -1.447 173.544 174.900 0.153 0.000 1.627 232 G CA -1.047 44.117 45.100 0.106 0.000 0.893 232 G HN 0.604 nan 8.290 nan 0.000 0.648 233 L N 1.270 122.647 121.223 0.255 0.000 2.479 233 L HA 0.329 4.671 4.340 0.002 0.000 0.270 233 L C 1.629 178.557 176.870 0.095 0.000 1.236 233 L CA -0.376 54.560 54.840 0.160 0.000 0.823 233 L CB 0.583 42.716 42.059 0.124 0.000 1.098 233 L HN 0.797 nan 8.230 nan 0.000 0.500 234 S N -0.030 115.722 115.700 0.087 0.000 2.558 234 S HA 0.305 4.776 4.470 0.002 0.000 0.288 234 S C 1.009 175.645 174.600 0.060 0.000 1.318 234 S CA -0.174 58.068 58.200 0.070 0.000 1.056 234 S CB 0.998 64.247 63.200 0.083 0.000 0.853 234 S HN 1.086 nan 8.310 nan 0.000 0.505 235 G N 1.721 110.555 108.800 0.058 0.000 2.176 235 G HA2 -0.310 3.652 3.960 0.002 0.000 0.253 235 G HA3 -0.310 3.652 3.960 0.002 0.000 0.253 235 G C 0.671 175.617 174.900 0.076 0.000 0.979 235 G CA 0.754 45.894 45.100 0.066 0.000 0.641 235 G HN 1.688 nan 8.290 nan 0.000 0.530 236 T N -1.973 112.624 114.554 0.072 0.000 3.107 236 T HA 0.460 4.812 4.350 0.002 0.000 0.249 236 T C 2.113 176.854 174.700 0.069 0.000 1.096 236 T CA 1.428 63.581 62.100 0.089 0.000 1.012 236 T CB 0.456 69.391 68.868 0.111 0.000 0.977 236 T HN 2.191 nan 8.240 nan 0.000 0.527 237 G N 1.985 110.806 108.800 0.036 0.000 2.132 237 G HA2 -0.296 3.665 3.960 0.002 0.000 0.228 237 G HA3 -0.296 3.665 3.960 0.002 0.000 0.228 237 G C 0.600 175.464 174.900 -0.059 0.000 1.000 237 G CA 0.478 45.573 45.100 -0.008 0.000 0.693 237 G HN 0.652 nan 8.290 nan 0.000 0.515 238 K N -0.277 120.096 120.400 -0.045 0.000 2.097 238 K HA -0.077 4.244 4.320 0.002 0.000 0.206 238 K C 2.431 178.907 176.600 -0.206 0.000 1.049 238 K CA 2.108 58.340 56.287 -0.092 0.000 0.933 238 K CB -0.274 32.196 32.500 -0.050 0.000 0.717 238 K HN 0.340 nan 8.250 nan 0.000 0.442 239 T N -0.257 114.206 114.554 -0.152 0.000 2.732 239 T HA -0.126 4.225 4.350 0.002 0.000 0.261 239 T C 1.884 176.456 174.700 -0.213 0.000 1.040 239 T CA 1.785 63.783 62.100 -0.170 0.000 1.145 239 T CB -0.497 68.303 68.868 -0.113 0.000 0.866 239 T HN 0.373 nan 8.240 nan 0.000 0.427 240 T N 1.608 116.056 114.554 -0.176 0.000 2.788 240 T HA 0.036 4.387 4.350 0.002 0.000 0.268 240 T C 1.852 176.408 174.700 -0.241 0.000 1.044 240 T CA 0.824 62.819 62.100 -0.175 0.000 1.139 240 T CB -0.473 68.329 68.868 -0.111 0.000 0.867 240 T HN 0.236 nan 8.240 nan 0.000 0.454 241 L N 1.269 122.306 121.223 -0.310 0.000 2.291 241 L HA 0.052 4.394 4.340 0.002 0.000 0.214 241 L C 2.608 179.028 176.870 -0.750 0.000 1.120 241 L CA 1.201 55.790 54.840 -0.419 0.000 0.799 241 L CB -0.342 41.519 42.059 -0.331 0.000 0.925 241 L HN 0.357 nan 8.230 nan 0.000 0.446 242 S N -2.791 112.374 115.700 -0.890 0.000 2.575 242 S HA 0.030 4.501 4.470 0.002 0.000 0.215 242 S C 0.865 175.213 174.600 -0.420 0.000 0.966 242 S CA -0.265 57.360 58.200 -0.959 0.000 0.911 242 S CB -0.257 62.424 63.200 -0.865 0.000 0.780 242 S HN 0.170 nan 8.310 nan 0.000 0.514 243 T N 3.581 117.944 114.554 -0.318 0.000 2.811 243 T HA 0.423 4.774 4.350 0.002 0.000 0.309 243 T C -1.151 173.454 174.700 -0.158 0.000 1.005 243 T CA -0.383 61.602 62.100 -0.193 0.000 0.955 243 T CB 0.638 69.410 68.868 -0.161 0.000 0.970 243 T HN 0.287 nan 8.240 nan 0.000 0.496 244 D N 4.211 124.537 120.400 -0.122 0.000 2.855 244 D HA 0.265 4.907 4.640 0.002 0.000 0.241 244 D C -1.821 174.441 176.300 -0.064 0.000 1.277 244 D CA -2.262 51.684 54.000 -0.090 0.000 0.918 244 D CB 2.566 43.318 40.800 -0.081 0.000 1.462 244 D HN 0.086 nan 8.370 nan 0.000 0.559 245 P HA -0.134 nan 4.420 nan 0.000 0.218 245 P C 0.582 177.862 177.300 -0.034 0.000 1.146 245 P CA 1.039 64.113 63.100 -0.043 0.000 0.813 245 P CB 0.586 32.261 31.700 -0.042 0.000 0.778 246 E N -0.515 119.666 120.200 -0.032 0.000 2.474 246 E HA 0.054 4.406 4.350 0.002 0.000 0.194 246 E C 0.614 177.204 176.600 -0.017 0.000 1.041 246 E CA 0.273 56.660 56.400 -0.022 0.000 0.874 246 E CB 0.115 29.803 29.700 -0.020 0.000 0.914 246 E HN 0.428 nan 8.360 nan 0.000 0.498 247 R N 1.379 121.866 120.500 -0.021 0.000 2.415 247 R HA 0.311 4.652 4.340 0.002 0.000 0.292 247 R C -2.638 173.652 176.300 -0.017 0.000 1.295 247 R CA -1.951 54.142 56.100 -0.012 0.000 1.137 247 R CB 1.109 31.409 30.300 0.000 0.000 1.135 247 R HN -0.150 nan 8.270 nan 0.000 0.560 248 P HA -0.143 nan 4.420 nan 0.000 0.263 248 P C -0.487 176.807 177.300 -0.009 0.000 1.175 248 P CA -0.058 63.036 63.100 -0.011 0.000 0.761 248 P CB 0.493 32.191 31.700 -0.004 0.000 0.794 249 L N 4.636 125.852 121.223 -0.012 0.000 2.380 249 L HA 0.168 4.509 4.340 0.002 0.000 0.273 249 L C 0.945 177.826 176.870 0.019 0.000 1.138 249 L CA 0.474 55.308 54.840 -0.010 0.000 0.832 249 L CB 0.204 42.252 42.059 -0.019 0.000 1.124 249 L HN 0.388 nan 8.230 nan 0.000 0.454 250 I N 2.830 123.424 120.570 0.038 0.000 2.628 250 I HA 0.308 4.479 4.170 0.002 0.000 0.255 250 I C 1.008 177.237 176.117 0.187 0.000 1.119 250 I CA 0.591 61.952 61.300 0.101 0.000 1.448 250 I CB -0.066 37.986 38.000 0.087 0.000 1.133 250 I HN 0.737 nan 8.210 nan 0.000 0.438 251 G N 0.282 109.229 108.800 0.245 0.000 2.579 251 G HA2 0.205 4.166 3.960 0.002 0.000 0.292 251 G HA3 0.205 4.166 3.960 0.002 0.000 0.292 251 G C -0.870 174.132 174.900 0.170 0.000 1.484 251 G CA -0.065 45.140 45.100 0.174 0.000 0.813 251 G HN 0.096 nan 8.290 nan 0.000 0.515 252 D N -1.139 119.269 120.400 0.014 0.000 2.392 252 D HA 0.136 4.777 4.640 0.002 0.000 0.206 252 D C 0.623 176.902 176.300 -0.036 0.000 1.046 252 D CA 0.774 54.758 54.000 -0.026 0.000 0.865 252 D CB 1.129 41.887 40.800 -0.069 0.000 0.969 252 D HN 0.326 nan 8.370 nan 0.000 0.509 253 D N -0.587 119.771 120.400 -0.070 0.000 2.135 253 D HA 0.110 4.751 4.640 0.002 0.000 0.318 253 D C -0.596 175.574 176.300 -0.217 0.000 1.109 253 D CA 0.228 54.162 54.000 -0.110 0.000 0.952 253 D CB 0.926 41.633 40.800 -0.155 0.000 1.816 253 D HN 0.047 nan 8.370 nan 0.000 0.528 254 E N -0.298 119.642 120.200 -0.433 0.000 2.218 254 E HA 0.499 4.850 4.350 0.002 0.000 0.263 254 E C -1.219 174.780 176.600 -1.001 0.000 0.879 254 E CA -0.509 55.494 56.400 -0.661 0.000 0.762 254 E CB 2.063 31.338 29.700 -0.709 0.000 1.166 254 E HN 0.177 nan 8.360 nan 0.000 0.415 255 H N 0.069 118.562 119.070 -0.961 0.000 2.946 255 H HA 0.678 5.235 4.556 0.002 0.000 0.365 255 H C -0.292 174.183 175.328 -1.422 0.000 1.197 255 H CA -0.858 54.541 56.048 -1.082 0.000 1.131 255 H CB 2.136 31.550 29.762 -0.581 0.000 1.849 255 H HN 0.552 nan 8.280 nan 0.000 0.555 256 G N -0.130 107.999 108.800 -1.118 0.000 2.448 256 G HA2 0.346 4.307 3.960 0.002 0.000 0.324 256 G HA3 0.346 4.307 3.960 0.002 0.000 0.324 256 G C -1.768 172.971 174.900 -0.267 0.000 1.203 256 G CA -0.536 44.155 45.100 -0.682 0.000 0.954 256 G HN 0.468 nan 8.290 nan 0.000 0.480 257 W N 3.855 125.097 121.300 -0.096 0.000 2.413 257 W HA 0.579 5.240 4.660 0.002 0.000 0.308 257 W C 0.432 177.051 176.519 0.168 0.000 0.997 257 W CA -1.713 55.686 57.345 0.090 0.000 1.447 257 W CB 1.007 30.616 29.460 0.248 0.000 1.263 257 W HN 0.656 nan 8.180 nan 0.000 0.416 258 S N 2.059 118.069 115.700 0.516 0.000 2.666 258 S HA 0.245 4.716 4.470 0.002 0.000 0.279 258 S C 1.037 175.864 174.600 0.379 0.000 1.149 258 S CA 0.074 58.440 58.200 0.277 0.000 1.020 258 S CB 1.235 64.469 63.200 0.055 0.000 1.127 258 S HN 0.560 nan 8.310 nan 0.000 0.537 259 E N -0.157 120.241 120.200 0.330 0.000 2.418 259 E HA -0.123 4.228 4.350 0.002 0.000 0.197 259 E C 0.249 177.155 176.600 0.511 0.000 1.026 259 E CA 1.034 57.667 56.400 0.389 0.000 0.862 259 E CB -0.296 29.575 29.700 0.286 0.000 0.799 259 E HN 0.653 nan 8.360 nan 0.000 0.518 260 D N 0.351 120.986 120.400 0.391 0.000 2.366 260 D HA 0.176 4.817 4.640 0.002 0.000 0.205 260 D C 0.979 177.212 176.300 -0.111 0.000 1.022 260 D CA 0.996 55.133 54.000 0.228 0.000 0.868 260 D CB 1.257 42.195 40.800 0.231 0.000 0.953 260 D HN 0.348 nan 8.370 nan 0.000 0.514 261 G N -0.085 108.672 108.800 -0.072 0.000 2.334 261 G HA2 0.071 4.033 3.960 0.002 0.000 0.249 261 G HA3 0.071 4.033 3.960 0.002 0.000 0.249 261 G C -1.592 173.342 174.900 0.057 0.000 1.327 261 G CA -0.588 44.324 45.100 -0.312 0.000 0.979 261 G HN 0.001 nan 8.290 nan 0.000 0.471 262 V N 0.794 120.678 119.914 -0.051 0.000 2.769 262 V HA 0.880 5.001 4.120 0.002 0.000 0.312 262 V C -0.416 175.809 176.094 0.218 0.000 1.058 262 V CA -0.165 62.134 62.300 -0.003 0.000 0.952 262 V CB 1.220 32.895 31.823 -0.247 0.000 1.019 262 V HN 1.260 nan 8.190 nan 0.000 0.445 263 F N 1.180 121.218 119.950 0.146 0.000 2.619 263 F HA 0.618 5.146 4.527 0.002 0.000 0.308 263 F C -0.761 175.154 175.800 0.193 0.000 1.097 263 F CA -1.232 56.884 58.000 0.194 0.000 0.953 263 F CB 1.408 40.542 39.000 0.223 0.000 1.287 263 F HN 0.339 nan 8.300 nan 0.000 0.446 264 N N 2.005 120.853 118.700 0.246 0.000 2.497 264 N HA 0.179 4.920 4.740 0.002 0.000 0.271 264 N C 0.290 175.938 175.510 0.231 0.000 1.142 264 N CA -0.467 52.487 53.050 -0.161 0.000 0.965 264 N CB 0.326 38.752 38.487 -0.101 0.000 1.077 264 N HN 0.622 nan 8.380 nan 0.000 0.462 265 F N 1.241 121.097 119.950 -0.156 0.000 2.456 265 F HA 0.136 4.664 4.527 0.002 0.000 0.298 265 F C 0.890 176.754 175.800 0.107 0.000 1.104 265 F CA 0.482 58.523 58.000 0.069 0.000 1.435 265 F CB -0.145 38.861 39.000 0.011 0.000 1.078 265 F HN 0.463 nan 8.300 nan 0.000 0.546 266 E N -1.809 118.477 120.200 0.142 0.000 2.355 266 E HA 0.578 4.929 4.350 0.002 0.000 0.261 266 E C 0.415 177.010 176.600 -0.009 0.000 0.943 266 E CA -0.454 55.971 56.400 0.042 0.000 0.806 266 E CB 1.344 30.938 29.700 -0.177 0.000 1.286 266 E HN -0.048 nan 8.360 nan 0.000 0.424 267 G N -0.171 108.582 108.800 -0.077 0.000 3.863 267 G HA2 0.506 4.467 3.960 0.002 0.000 0.290 267 G HA3 0.506 4.467 3.960 0.002 0.000 0.290 267 G C -0.017 174.790 174.900 -0.155 0.000 1.018 267 G CA 0.305 45.361 45.100 -0.073 0.000 0.824 267 G HN 0.527 nan 8.290 nan 0.000 0.507 268 G N -1.257 107.394 108.800 -0.248 0.000 2.619 268 G HA2 0.461 4.422 3.960 0.002 0.000 0.305 268 G HA3 0.461 4.422 3.960 0.002 0.000 0.305 268 G C -1.662 173.005 174.900 -0.388 0.000 1.330 268 G CA -0.430 44.478 45.100 -0.320 0.000 0.789 268 G HN 0.301 nan 8.290 nan 0.000 0.487 269 C N -0.999 117.947 119.300 -0.590 0.000 2.563 269 C HA 0.636 5.097 4.460 0.002 0.000 0.314 269 C C -1.193 173.545 174.990 -0.420 0.000 1.199 269 C CA -0.572 58.108 59.018 -0.563 0.000 1.564 269 C CB 1.180 28.461 27.740 -0.764 0.000 2.173 269 C HN 0.619 nan 8.230 nan 0.000 0.485 270 Y N 2.420 122.517 120.300 -0.339 0.000 2.836 270 Y HA 0.593 5.144 4.550 0.002 0.000 0.359 270 Y C 0.308 176.153 175.900 -0.091 0.000 1.060 270 Y CA -0.719 57.277 58.100 -0.174 0.000 1.161 270 Y CB -0.038 38.366 38.460 -0.093 0.000 1.225 270 Y HN 0.830 nan 8.280 nan 0.000 0.621 271 A N 3.881 126.587 122.820 -0.190 0.000 2.310 271 A HA 0.470 4.792 4.320 0.002 0.000 0.299 271 A C -0.178 177.313 177.584 -0.154 0.000 1.147 271 A CA -0.810 51.151 52.037 -0.126 0.000 0.818 271 A CB 0.469 19.468 19.000 -0.002 0.000 1.096 271 A HN 0.596 nan 8.150 nan 0.000 0.495 272 K N 0.983 121.321 120.400 -0.102 0.000 2.368 272 K HA 0.284 4.605 4.320 0.002 0.000 0.282 272 K C 0.443 177.058 176.600 0.025 0.000 1.035 272 K CA 0.040 56.297 56.287 -0.049 0.000 0.973 272 K CB 0.859 33.354 32.500 -0.009 0.000 0.957 272 K HN 0.597 nan 8.250 nan 0.000 0.474 273 V N 0.906 120.874 119.914 0.089 0.000 3.159 273 V HA 0.196 4.317 4.120 0.002 0.000 0.333 273 V C 0.300 176.550 176.094 0.260 0.000 1.424 273 V CA -0.641 61.766 62.300 0.179 0.000 1.125 273 V CB -0.301 31.709 31.823 0.313 0.000 1.075 273 V HN 0.557 nan 8.190 nan 0.000 0.482 274 I N 2.468 123.151 120.570 0.187 0.000 2.710 274 I HA 0.326 4.498 4.170 0.002 0.000 0.286 274 I C 1.406 177.651 176.117 0.214 0.000 1.181 274 I CA 0.638 62.053 61.300 0.192 0.000 1.430 274 I CB -0.332 37.742 38.000 0.123 0.000 1.367 274 I HN 0.551 nan 8.210 nan 0.000 0.577 275 R N 2.800 123.441 120.500 0.235 0.000 3.770 275 R HA -0.224 4.118 4.340 0.002 0.000 0.305 275 R C -0.248 176.204 176.300 0.253 0.000 1.184 275 R CA 0.387 56.607 56.100 0.199 0.000 0.823 275 R CB -2.409 27.952 30.300 0.101 0.000 1.285 275 R HN 0.520 nan 8.270 nan 0.000 0.499 276 L N 0.984 122.353 121.223 0.243 0.000 2.439 276 L HA 0.340 4.681 4.340 0.002 0.000 0.269 276 L C 0.549 177.339 176.870 -0.132 0.000 1.179 276 L CA 1.059 55.938 54.840 0.065 0.000 0.828 276 L CB 1.262 43.254 42.059 -0.112 0.000 1.106 276 L HN 0.312 nan 8.230 nan 0.000 0.467 277 S N 2.228 117.774 115.700 -0.256 0.000 2.611 277 S HA 0.553 5.024 4.470 0.002 0.000 0.268 277 S C -2.506 171.586 174.600 -0.847 0.000 1.156 277 S CA -0.852 56.984 58.200 -0.607 0.000 0.817 277 S CB 1.374 64.408 63.200 -0.277 0.000 1.122 277 S HN 0.382 nan 8.310 nan 0.000 0.466 278 P HA 0.020 nan 4.420 nan 0.000 0.221 278 P C 0.662 177.770 177.300 -0.320 0.000 1.145 278 P CA 1.288 63.959 63.100 -0.716 0.000 0.795 278 P CB 0.060 31.468 31.700 -0.486 0.000 0.775 279 E N -2.663 117.385 120.200 -0.252 0.000 2.127 279 E HA -0.065 4.286 4.350 0.002 0.000 0.191 279 E C 1.989 178.561 176.600 -0.047 0.000 0.964 279 E CA 0.414 56.739 56.400 -0.124 0.000 0.832 279 E CB -0.718 28.923 29.700 -0.099 0.000 0.790 279 E HN 0.413 nan 8.360 nan 0.000 0.465 280 H N 0.676 119.642 119.070 -0.173 0.000 2.267 280 H HA 0.039 4.597 4.556 0.002 0.000 0.302 280 H C 0.248 175.512 175.328 -0.106 0.000 1.056 280 H CA 0.994 56.969 56.048 -0.121 0.000 1.269 280 H CB 0.458 30.153 29.762 -0.112 0.000 1.385 280 H HN -0.064 nan 8.280 nan 0.000 0.501 281 E N 1.179 121.199 120.200 -0.301 0.000 3.351 281 E HA 0.123 4.474 4.350 0.002 0.000 0.220 281 E C -1.842 174.665 176.600 -0.154 0.000 1.150 281 E CA -1.654 54.558 56.400 -0.314 0.000 1.359 281 E CB 1.289 30.742 29.700 -0.411 0.000 1.365 281 E HN 0.571 nan 8.360 nan 0.000 0.434 282 P HA -0.260 nan 4.420 nan 0.000 0.221 282 P C 1.524 178.801 177.300 -0.038 0.000 1.160 282 P CA 1.422 64.475 63.100 -0.078 0.000 0.933 282 P CB 0.245 31.896 31.700 -0.081 0.000 0.793 283 L N -1.576 119.608 121.223 -0.065 0.000 2.093 283 L HA -0.105 4.236 4.340 0.002 0.000 0.208 283 L C 2.931 179.742 176.870 -0.099 0.000 1.085 283 L CA 1.222 56.018 54.840 -0.072 0.000 0.755 283 L CB -0.730 41.290 42.059 -0.065 0.000 0.904 283 L HN -0.095 nan 8.230 nan 0.000 0.435 284 I N -1.345 119.178 120.570 -0.079 0.000 2.353 284 I HA -0.293 3.879 4.170 0.002 0.000 0.248 284 I C 2.573 178.603 176.117 -0.145 0.000 1.119 284 I CA 1.189 62.444 61.300 -0.075 0.000 1.417 284 I CB -0.277 37.715 38.000 -0.013 0.000 1.078 284 I HN 0.182 nan 8.210 nan 0.000 0.421 285 Y N 2.073 122.219 120.300 -0.256 0.000 2.181 285 Y HA -0.289 4.262 4.550 0.002 0.000 0.288 285 Y C 2.606 178.357 175.900 -0.248 0.000 1.146 285 Y CA 1.866 59.762 58.100 -0.340 0.000 1.164 285 Y CB -0.107 38.135 38.460 -0.363 0.000 0.982 285 Y HN -0.025 nan 8.280 nan 0.000 0.515 286 K N -0.008 120.328 120.400 -0.107 0.000 2.057 286 K HA -0.109 4.213 4.320 0.002 0.000 0.206 286 K C 2.161 178.593 176.600 -0.280 0.000 1.050 286 K CA 1.131 57.323 56.287 -0.159 0.000 0.935 286 K CB -0.357 32.090 32.500 -0.088 0.000 0.715 286 K HN 0.347 nan 8.250 nan 0.000 0.439 287 A N 0.218 122.823 122.820 -0.358 0.000 2.014 287 A HA -0.047 4.274 4.320 0.002 0.000 0.218 287 A C 1.906 179.246 177.584 -0.406 0.000 1.163 287 A CA 1.615 53.343 52.037 -0.514 0.000 0.652 287 A CB -0.209 18.176 19.000 -1.026 0.000 0.808 287 A HN 0.334 nan 8.150 nan 0.000 0.449 288 S N 0.308 115.804 115.700 -0.339 0.000 2.501 288 S HA 0.026 4.497 4.470 0.002 0.000 0.220 288 S C 0.873 175.453 174.600 -0.034 0.000 0.997 288 S CA -0.021 58.125 58.200 -0.091 0.000 0.919 288 S CB -0.085 63.112 63.200 -0.004 0.000 0.778 288 S HN 0.583 nan 8.310 nan 0.000 0.523 289 N N 3.065 121.663 118.700 -0.170 0.000 2.920 289 N HA 0.156 4.898 4.740 0.002 0.000 0.310 289 N C -0.463 174.990 175.510 -0.095 0.000 1.384 289 N CA 0.035 53.037 53.050 -0.080 0.000 1.083 289 N CB 0.306 38.702 38.487 -0.152 0.000 1.389 289 N HN 0.659 nan 8.380 nan 0.000 0.521 290 Q N -1.131 118.636 119.800 -0.055 0.000 2.633 290 Q HA 0.275 4.617 4.340 0.002 0.000 0.289 290 Q C -0.968 175.088 176.000 0.093 0.000 0.940 290 Q CA -0.878 54.883 55.803 -0.069 0.000 0.785 290 Q CB 0.881 29.465 28.738 -0.256 0.000 1.467 290 Q HN -0.026 nan 8.270 nan 0.000 0.401 291 F N 1.842 121.780 119.950 -0.021 0.000 2.635 291 F HA -0.044 4.484 4.527 0.002 0.000 0.379 291 F C 0.768 176.663 175.800 0.159 0.000 1.094 291 F CA 2.194 60.222 58.000 0.046 0.000 1.300 291 F CB 0.234 39.241 39.000 0.012 0.000 1.035 291 F HN 0.979 nan 8.300 nan 0.000 0.581 292 E N 0.579 120.445 120.200 -0.557 0.000 4.146 292 E HA -0.168 4.183 4.350 0.002 0.000 0.388 292 E C -0.065 176.433 176.600 -0.171 0.000 0.536 292 E CA 0.503 56.699 56.400 -0.341 0.000 1.655 292 E CB -1.427 28.264 29.700 -0.014 0.000 1.924 292 E HN 0.711 nan 8.360 nan 0.000 0.422 293 A N 1.456 124.261 122.820 -0.025 0.000 2.425 293 A HA 0.561 4.882 4.320 0.002 0.000 0.249 293 A C 0.104 177.676 177.584 -0.019 0.000 1.084 293 A CA 0.164 52.221 52.037 0.033 0.000 0.781 293 A CB 0.210 19.291 19.000 0.135 0.000 1.019 293 A HN 0.223 nan 8.150 nan 0.000 0.490 294 I N 2.236 122.819 120.570 0.021 0.000 2.433 294 I HA 0.267 4.439 4.170 0.002 0.000 0.292 294 I C -0.689 175.413 176.117 -0.024 0.000 1.001 294 I CA -0.240 61.034 61.300 -0.042 0.000 1.119 294 I CB 1.598 39.601 38.000 0.005 0.000 1.289 294 I HN 0.458 nan 8.210 nan 0.000 0.438 295 L N 6.238 127.397 121.223 -0.106 0.000 2.283 295 L HA 0.382 4.723 4.340 0.002 0.000 0.281 295 L C 0.075 176.841 176.870 -0.172 0.000 1.033 295 L CA -0.378 54.410 54.840 -0.087 0.000 0.848 295 L CB 1.115 43.106 42.059 -0.112 0.000 1.226 295 L HN 0.627 nan 8.230 nan 0.000 0.429 296 E N 5.004 125.132 120.200 -0.119 0.000 2.105 296 E HA 0.101 4.452 4.350 0.002 0.000 0.285 296 E C 0.107 176.672 176.600 -0.057 0.000 1.055 296 E CA -0.157 56.164 56.400 -0.132 0.000 0.843 296 E CB 0.323 30.005 29.700 -0.031 0.000 1.067 296 E HN 0.555 nan 8.360 nan 0.000 0.398 297 N N 1.606 120.254 118.700 -0.086 0.000 2.878 297 N HA -0.171 4.570 4.740 0.002 0.000 0.247 297 N C -0.072 175.398 175.510 -0.067 0.000 1.021 297 N CA 1.045 54.066 53.050 -0.049 0.000 0.873 297 N CB -1.828 36.668 38.487 0.016 0.000 1.128 297 N HN 0.430 nan 8.380 nan 0.000 0.571 298 V N -2.106 117.739 119.914 -0.115 0.000 3.003 298 V HA 0.527 4.648 4.120 0.002 0.000 0.305 298 V C 1.151 177.145 176.094 -0.166 0.000 1.078 298 V CA -0.621 61.584 62.300 -0.159 0.000 1.083 298 V CB 1.563 33.208 31.823 -0.296 0.000 1.039 298 V HN -0.058 nan 8.190 nan 0.000 0.481 299 V N 3.559 123.373 119.914 -0.168 0.000 2.509 299 V HA 0.549 4.670 4.120 0.002 0.000 0.284 299 V C 0.114 176.094 176.094 -0.190 0.000 1.047 299 V CA -0.131 62.085 62.300 -0.140 0.000 0.952 299 V CB 1.360 33.125 31.823 -0.097 0.000 0.988 299 V HN 0.898 nan 8.190 nan 0.000 0.469 300 V N 5.337 125.159 119.914 -0.153 0.000 2.638 300 V HA 0.477 4.598 4.120 0.002 0.000 0.306 300 V C -0.181 175.851 176.094 -0.103 0.000 1.052 300 V CA -0.833 61.373 62.300 -0.156 0.000 0.885 300 V CB 2.098 33.826 31.823 -0.159 0.000 0.999 300 V HN 0.949 nan 8.190 nan 0.000 0.424 301 N N 8.597 127.242 118.700 -0.093 0.000 2.438 301 N HA 0.184 4.926 4.740 0.002 0.000 0.267 301 N C -1.393 174.084 175.510 -0.054 0.000 1.222 301 N CA -1.116 51.895 53.050 -0.065 0.000 0.930 301 N CB 1.784 40.236 38.487 -0.059 0.000 1.083 301 N HN 0.524 nan 8.380 nan 0.000 0.476 302 P HA -0.159 nan 4.420 nan 0.000 0.216 302 P C 0.477 177.761 177.300 -0.026 0.000 1.150 302 P CA 1.353 64.433 63.100 -0.034 0.000 0.843 302 P CB 0.599 32.282 31.700 -0.028 0.000 0.787 303 E N 0.304 120.489 120.200 -0.026 0.000 2.042 303 E HA -0.055 4.296 4.350 0.002 0.000 0.189 303 E C 2.297 178.884 176.600 -0.022 0.000 0.974 303 E CA 1.596 57.984 56.400 -0.021 0.000 0.806 303 E CB -0.903 28.785 29.700 -0.020 0.000 0.769 303 E HN 0.372 nan 8.360 nan 0.000 0.451 304 S N 0.227 115.907 115.700 -0.033 0.000 2.496 304 S HA 0.013 4.485 4.470 0.002 0.000 0.224 304 S C 0.840 175.415 174.600 -0.041 0.000 0.996 304 S CA -0.068 58.107 58.200 -0.042 0.000 0.927 304 S CB 0.122 63.286 63.200 -0.060 0.000 0.774 304 S HN 0.040 nan 8.310 nan 0.000 0.524 305 R N 0.730 121.208 120.500 -0.037 0.000 3.758 305 R HA -0.081 4.261 4.340 0.002 0.000 0.299 305 R C -0.974 175.304 176.300 -0.036 0.000 1.182 305 R CA 0.559 56.641 56.100 -0.030 0.000 0.809 305 R CB -2.067 28.236 30.300 0.004 0.000 1.249 305 R HN 0.501 nan 8.270 nan 0.000 0.497 306 R N 0.416 120.875 120.500 -0.069 0.000 2.265 306 R HA 0.319 4.660 4.340 0.002 0.000 0.314 306 R C 0.305 176.525 176.300 -0.134 0.000 1.053 306 R CA -0.628 55.425 56.100 -0.079 0.000 0.931 306 R CB 1.123 31.371 30.300 -0.087 0.000 1.024 306 R HN -0.129 nan 8.270 nan 0.000 0.457 307 V N 4.598 124.379 119.914 -0.222 0.000 2.555 307 V HA 0.002 4.123 4.120 0.002 0.000 0.286 307 V C 0.629 176.411 176.094 -0.520 0.000 1.044 307 V CA -0.153 61.830 62.300 -0.529 0.000 1.026 307 V CB 1.060 32.221 31.823 -1.104 0.000 0.981 307 V HN 0.468 nan 8.190 nan 0.000 0.480 308 Q N 4.448 124.028 119.800 -0.367 0.000 2.490 308 Q HA 0.143 4.484 4.340 0.002 0.000 0.226 308 Q C 0.409 176.326 176.000 -0.138 0.000 1.132 308 Q CA -0.049 55.657 55.803 -0.161 0.000 0.928 308 Q CB 0.443 29.128 28.738 -0.087 0.000 1.299 308 Q HN 0.860 nan 8.270 nan 0.000 0.528 309 W N 0.983 122.318 121.300 0.059 0.000 2.421 309 W HA -0.118 4.543 4.660 0.002 0.000 0.270 309 W C 0.825 177.378 176.519 0.057 0.000 1.233 309 W CA 0.610 58.000 57.345 0.074 0.000 1.226 309 W CB 0.290 29.828 29.460 0.130 0.000 1.121 309 W HN 0.448 nan 8.180 nan 0.000 0.579 310 D N -0.918 119.619 120.400 0.228 0.000 2.348 310 D HA -0.062 4.580 4.640 0.002 0.000 0.211 310 D C 0.042 176.392 176.300 0.083 0.000 0.998 310 D CA 0.824 54.909 54.000 0.141 0.000 0.873 310 D CB -0.340 40.520 40.800 0.101 0.000 0.925 310 D HN 0.026 nan 8.370 nan 0.000 0.524 311 D N 2.001 122.434 120.400 0.055 0.000 2.338 311 D HA -0.002 4.639 4.640 0.002 0.000 0.255 311 D C 0.158 176.467 176.300 0.016 0.000 1.237 311 D CA -0.088 53.924 54.000 0.019 0.000 0.883 311 D CB 0.682 41.475 40.800 -0.012 0.000 1.087 311 D HN 0.033 nan 8.370 nan 0.000 0.485 312 D N 1.022 121.434 120.400 0.020 0.000 2.427 312 D HA 0.019 4.660 4.640 0.002 0.000 0.224 312 D C 1.067 177.369 176.300 0.005 0.000 1.157 312 D CA -0.280 53.730 54.000 0.017 0.000 0.828 312 D CB 0.150 40.966 40.800 0.026 0.000 0.974 312 D HN 0.026 nan 8.370 nan 0.000 0.498 313 S N 0.731 116.428 115.700 -0.004 0.000 2.380 313 S HA -0.217 4.254 4.470 0.002 0.000 0.229 313 S C 1.694 176.287 174.600 -0.011 0.000 1.043 313 S CA 1.364 59.558 58.200 -0.009 0.000 1.038 313 S CB 0.009 63.200 63.200 -0.016 0.000 0.872 313 S HN 0.354 nan 8.310 nan 0.000 0.456 314 K N -0.538 119.855 120.400 -0.013 0.000 2.137 314 K HA 0.134 4.455 4.320 0.002 0.000 0.202 314 K C 0.744 177.341 176.600 -0.004 0.000 1.052 314 K CA 0.717 56.997 56.287 -0.012 0.000 0.961 314 K CB 0.349 32.840 32.500 -0.015 0.000 0.741 314 K HN 0.283 nan 8.250 nan 0.000 0.452 315 T N -1.832 112.724 114.554 0.003 0.000 2.800 315 T HA 0.019 4.370 4.350 0.002 0.000 0.327 315 T C -0.898 173.814 174.700 0.021 0.000 1.838 315 T CA -0.654 61.452 62.100 0.010 0.000 1.024 315 T CB 1.234 70.111 68.868 0.015 0.000 1.755 315 T HN 0.067 nan 8.240 nan 0.000 0.507 316 E N 1.331 121.545 120.200 0.023 0.000 2.385 316 E HA 0.172 4.524 4.350 0.002 0.000 0.194 316 E C 1.020 177.646 176.600 0.044 0.000 1.013 316 E CA 0.632 57.053 56.400 0.035 0.000 0.866 316 E CB 0.103 29.821 29.700 0.030 0.000 0.832 316 E HN 0.418 nan 8.360 nan 0.000 0.500 317 N N 0.908 119.632 118.700 0.041 0.000 2.484 317 N HA -0.012 4.729 4.740 0.002 0.000 0.245 317 N C -1.055 174.496 175.510 0.067 0.000 1.184 317 N CA 0.192 53.274 53.050 0.054 0.000 0.884 317 N CB -0.345 38.173 38.487 0.052 0.000 1.182 317 N HN 0.124 nan 8.380 nan 0.000 0.493 318 T N -1.381 113.207 114.554 0.056 0.000 2.940 318 T HA 0.213 4.564 4.350 0.002 0.000 0.309 318 T C 0.376 175.085 174.700 0.015 0.000 1.056 318 T CA -0.220 61.909 62.100 0.049 0.000 1.137 318 T CB 1.043 69.946 68.868 0.057 0.000 0.976 318 T HN 0.055 nan 8.240 nan 0.000 0.547 319 R N 1.108 121.596 120.500 -0.021 0.000 2.867 319 R HA 0.699 5.041 4.340 0.002 0.000 0.268 319 R C -0.842 175.438 176.300 -0.033 0.000 1.014 319 R CA -0.900 55.105 56.100 -0.159 0.000 0.946 319 R CB 2.191 32.186 30.300 -0.509 0.000 1.208 319 R HN 0.738 nan 8.270 nan 0.000 0.477 320 S N -0.011 115.671 115.700 -0.030 0.000 2.594 320 S HA 0.359 4.831 4.470 0.002 0.000 0.296 320 S C -1.189 173.507 174.600 0.159 0.000 1.124 320 S CA -0.413 57.870 58.200 0.138 0.000 1.011 320 S CB 1.357 64.705 63.200 0.246 0.000 1.016 320 S HN 0.500 nan 8.310 nan 0.000 0.485 321 S N 3.956 119.787 115.700 0.218 0.000 2.454 321 S HA 0.847 5.318 4.470 0.002 0.000 0.306 321 S C -1.442 173.189 174.600 0.051 0.000 1.100 321 S CA -0.494 57.792 58.200 0.143 0.000 1.087 321 S CB 0.383 63.785 63.200 0.336 0.000 1.019 321 S HN 0.842 nan 8.310 nan 0.000 0.480 322 Y N 1.208 121.424 120.300 -0.141 0.000 2.558 322 Y HA 0.660 5.212 4.550 0.002 0.000 0.333 322 Y C -3.385 172.304 175.900 -0.352 0.000 1.125 322 Y CA -2.643 55.246 58.100 -0.352 0.000 1.039 322 Y CB 0.064 38.280 38.460 -0.407 0.000 1.331 322 Y HN 0.375 nan 8.280 nan 0.000 0.456 323 P HA 0.176 nan 4.420 nan 0.000 0.268 323 P C 0.918 178.231 177.300 0.023 0.000 1.205 323 P CA -0.066 62.948 63.100 -0.144 0.000 0.771 323 P CB 1.089 32.727 31.700 -0.105 0.000 0.858 324 I N 2.299 122.867 120.570 -0.003 0.000 2.700 324 I HA -0.268 3.903 4.170 0.002 0.000 0.261 324 I C 1.732 177.926 176.117 0.127 0.000 1.219 324 I CA 1.162 62.507 61.300 0.076 0.000 1.463 324 I CB -0.099 37.903 38.000 0.004 0.000 1.092 324 I HN 0.353 nan 8.210 nan 0.000 0.452 325 A N -0.738 122.149 122.820 0.111 0.000 2.125 325 A HA -0.228 4.094 4.320 0.002 0.000 0.219 325 A C 1.977 179.667 177.584 0.175 0.000 1.156 325 A CA 1.209 53.316 52.037 0.117 0.000 0.671 325 A CB -1.022 18.038 19.000 0.101 0.000 0.794 325 A HN 0.598 nan 8.150 nan 0.000 0.459 326 H N -1.190 117.905 119.070 0.041 0.000 2.495 326 H HA 0.134 4.691 4.556 0.002 0.000 0.287 326 H C -0.094 175.172 175.328 -0.102 0.000 1.033 326 H CA 0.092 56.103 56.048 -0.061 0.000 1.307 326 H CB 0.066 29.727 29.762 -0.168 0.000 1.401 326 H HN 0.310 nan 8.280 nan 0.000 0.555 327 L N 1.542 122.826 121.223 0.102 0.000 2.276 327 L HA 0.040 4.382 4.340 0.002 0.000 0.286 327 L C 1.566 178.445 176.870 0.015 0.000 1.061 327 L CA -0.041 54.822 54.840 0.037 0.000 0.807 327 L CB 1.744 43.859 42.059 0.093 0.000 1.177 327 L HN 0.272 nan 8.230 nan 0.000 0.429 328 E N 2.817 123.006 120.200 -0.017 0.000 2.072 328 E HA -0.165 4.186 4.350 0.002 0.000 0.190 328 E C 0.621 177.214 176.600 -0.012 0.000 0.982 328 E CA 0.660 57.048 56.400 -0.019 0.000 0.803 328 E CB 0.307 29.986 29.700 -0.035 0.000 0.755 328 E HN 0.579 nan 8.360 nan 0.000 0.453 329 N N 1.025 119.716 118.700 -0.015 0.000 3.188 329 N HA 0.087 4.828 4.740 0.002 0.000 0.279 329 N C -0.921 174.585 175.510 -0.006 0.000 1.213 329 N CA -0.226 52.815 53.050 -0.014 0.000 1.138 329 N CB 0.585 39.057 38.487 -0.025 0.000 1.417 329 N HN 0.087 nan 8.380 nan 0.000 0.526 330 V N -1.227 118.688 119.914 0.003 0.000 3.160 330 V HA 0.627 4.748 4.120 0.002 0.000 0.310 330 V C -0.260 175.840 176.094 0.011 0.000 1.181 330 V CA -1.011 61.295 62.300 0.011 0.000 1.047 330 V CB 1.664 33.501 31.823 0.023 0.000 1.068 330 V HN -0.142 nan 8.190 nan 0.000 0.441 331 V N 1.661 121.586 119.914 0.018 0.000 2.320 331 V HA 0.294 4.415 4.120 0.002 0.000 0.265 331 V C 1.308 177.413 176.094 0.019 0.000 1.048 331 V CA 0.107 62.418 62.300 0.019 0.000 0.865 331 V CB 0.017 31.857 31.823 0.028 0.000 1.043 331 V HN 1.067 nan 8.190 nan 0.000 0.474 332 E N 3.202 123.408 120.200 0.010 0.000 2.108 332 E HA -0.241 4.111 4.350 0.002 0.000 0.203 332 E C 2.291 178.886 176.600 -0.008 0.000 1.022 332 E CA 2.175 58.575 56.400 0.001 0.000 0.823 332 E CB -0.083 29.615 29.700 -0.003 0.000 0.744 332 E HN 0.897 nan 8.360 nan 0.000 0.456 333 S N -1.448 114.253 115.700 0.002 0.000 2.474 333 S HA 0.007 4.479 4.470 0.002 0.000 0.235 333 S C 1.731 176.350 174.600 0.031 0.000 0.997 333 S CA 0.751 58.952 58.200 0.001 0.000 0.949 333 S CB -0.261 62.951 63.200 0.020 0.000 0.766 333 S HN 0.480 nan 8.310 nan 0.000 0.517 334 G N 0.154 108.986 108.800 0.053 0.000 2.225 334 G HA2 -0.201 3.760 3.960 0.002 0.000 0.267 334 G HA3 -0.201 3.760 3.960 0.002 0.000 0.267 334 G C -0.067 174.934 174.900 0.170 0.000 1.024 334 G CA 0.317 45.477 45.100 0.099 0.000 0.784 334 G HN 0.884 nan 8.290 nan 0.000 0.507 335 V N -0.851 119.145 119.914 0.136 0.000 2.841 335 V HA 0.966 5.087 4.120 0.002 0.000 0.310 335 V C 0.244 176.392 176.094 0.090 0.000 1.090 335 V CA -0.034 62.363 62.300 0.162 0.000 0.930 335 V CB 1.803 33.714 31.823 0.148 0.000 1.014 335 V HN 1.615 nan 8.190 nan 0.000 0.425 336 A N 2.355 125.215 122.820 0.066 0.000 2.557 336 A HA 0.943 5.264 4.320 0.002 0.000 0.292 336 A C 0.110 177.653 177.584 -0.069 0.000 1.139 336 A CA -0.041 51.995 52.037 -0.002 0.000 0.665 336 A CB 0.951 19.938 19.000 -0.022 0.000 1.285 336 A HN 1.334 nan 8.150 nan 0.000 0.433 337 G N -1.144 107.594 108.800 -0.104 0.000 2.479 337 G HA2 0.462 4.423 3.960 0.002 0.000 0.275 337 G HA3 0.462 4.423 3.960 0.002 0.000 0.275 337 G C -0.211 174.504 174.900 -0.309 0.000 1.421 337 G CA -0.213 44.765 45.100 -0.204 0.000 1.059 337 G HN 0.853 nan 8.290 nan 0.000 0.535 338 H N 0.378 119.390 119.070 -0.096 0.000 2.652 338 H HA 0.307 4.864 4.556 0.002 0.000 0.349 338 H C -2.015 173.136 175.328 -0.294 0.000 1.099 338 H CA -0.972 54.943 56.048 -0.223 0.000 1.417 338 H CB 0.717 30.397 29.762 -0.135 0.000 1.457 338 H HN 0.153 nan 8.280 nan 0.000 0.568 339 P HA -0.026 nan 4.420 nan 0.000 0.263 339 P C 0.313 177.508 177.300 -0.176 0.000 1.195 339 P CA -0.017 62.835 63.100 -0.414 0.000 0.762 339 P CB 0.758 32.006 31.700 -0.753 0.000 0.799 340 R N 2.359 122.787 120.500 -0.120 0.000 2.265 340 R HA 0.394 4.736 4.340 0.002 0.000 0.194 340 R C 0.456 176.697 176.300 -0.098 0.000 0.931 340 R CA 0.024 56.090 56.100 -0.055 0.000 1.032 340 R CB -0.102 30.186 30.300 -0.020 0.000 0.980 340 R HN 0.474 nan 8.270 nan 0.000 0.497 341 A N 0.725 123.443 122.820 -0.169 0.000 2.459 341 A HA 0.692 5.014 4.320 0.002 0.000 0.296 341 A C -1.038 176.286 177.584 -0.435 0.000 1.039 341 A CA -0.580 51.281 52.037 -0.293 0.000 0.698 341 A CB 1.363 20.235 19.000 -0.214 0.000 1.261 341 A HN 0.079 nan 8.150 nan 0.000 0.405 342 I N 1.942 122.169 120.570 -0.572 0.000 2.418 342 I HA 0.454 4.625 4.170 0.002 0.000 0.287 342 I C -1.442 174.253 176.117 -0.703 0.000 1.008 342 I CA -0.294 60.722 61.300 -0.473 0.000 1.104 342 I CB 1.663 39.492 38.000 -0.286 0.000 1.264 342 I HN 0.560 nan 8.210 nan 0.000 0.438 343 F N 5.762 125.565 119.950 -0.245 0.000 2.444 343 F HA 0.493 5.021 4.527 0.002 0.000 0.342 343 F C -0.407 175.484 175.800 0.150 0.000 1.121 343 F CA -0.598 57.333 58.000 -0.114 0.000 0.997 343 F CB 1.151 40.066 39.000 -0.142 0.000 1.130 343 F HN 0.169 nan 8.300 nan 0.000 0.454 344 F N 4.409 124.487 119.950 0.213 0.000 2.361 344 F HA 0.451 4.979 4.527 0.002 0.000 0.364 344 F C -0.105 175.821 175.800 0.209 0.000 1.120 344 F CA -1.557 56.530 58.000 0.146 0.000 1.102 344 F CB 0.690 39.845 39.000 0.257 0.000 1.183 344 F HN 0.183 nan 8.300 nan 0.000 0.476 345 L N 3.008 124.448 121.223 0.361 0.000 2.307 345 L HA 0.609 4.950 4.340 0.002 0.000 0.282 345 L C 0.103 177.168 176.870 0.325 0.000 1.051 345 L CA -0.314 54.703 54.840 0.295 0.000 0.804 345 L CB 1.333 43.521 42.059 0.215 0.000 1.197 345 L HN 0.448 nan 8.230 nan 0.000 0.431 346 S N 1.403 117.272 115.700 0.283 0.000 2.571 346 S HA 0.606 5.077 4.470 0.002 0.000 0.284 346 S C -0.284 174.436 174.600 0.201 0.000 1.128 346 S CA -0.616 57.728 58.200 0.240 0.000 0.970 346 S CB 2.021 65.451 63.200 0.384 0.000 1.039 346 S HN 0.677 nan 8.310 nan 0.000 0.485 347 A N 2.225 125.118 122.820 0.122 0.000 2.910 347 A HA 0.411 4.732 4.320 0.002 0.000 0.316 347 A C -0.260 177.465 177.584 0.234 0.000 1.493 347 A CA -0.467 51.692 52.037 0.204 0.000 1.150 347 A CB -0.528 18.576 19.000 0.173 0.000 1.159 347 A HN 0.714 nan 8.150 nan 0.000 0.526 348 D N 2.769 123.398 120.400 0.381 0.000 2.416 348 D HA 0.393 5.034 4.640 0.002 0.000 0.240 348 D C 1.197 177.803 176.300 0.510 0.000 1.250 348 D CA 0.591 54.903 54.000 0.519 0.000 0.967 348 D CB 0.669 41.839 40.800 0.617 0.000 1.059 348 D HN 0.439 nan 8.370 nan 0.000 0.512 349 A N 3.415 126.422 122.820 0.311 0.000 2.168 349 A HA -0.125 4.196 4.320 0.002 0.000 0.215 349 A C 1.242 178.834 177.584 0.012 0.000 1.152 349 A CA 0.693 52.720 52.037 -0.018 0.000 0.716 349 A CB -0.568 18.178 19.000 -0.423 0.000 0.794 349 A HN 0.679 nan 8.150 nan 0.000 0.465 350 Y N -0.535 119.912 120.300 0.246 0.000 2.439 350 Y HA 0.213 4.764 4.550 0.002 0.000 0.292 350 Y C 1.953 178.121 175.900 0.446 0.000 1.130 350 Y CA 0.566 58.844 58.100 0.297 0.000 1.254 350 Y CB -0.191 38.457 38.460 0.314 0.000 1.000 350 Y HN 0.451 nan 8.280 nan 0.000 0.554 351 G N -0.168 109.005 108.800 0.622 0.000 2.225 351 G HA2 -0.243 3.718 3.960 0.002 0.000 0.264 351 G HA3 -0.243 3.718 3.960 0.002 0.000 0.264 351 G C 0.584 175.967 174.900 0.805 0.000 1.060 351 G CA 0.469 45.983 45.100 0.690 0.000 0.833 351 G HN 0.281 nan 8.290 nan 0.000 0.498 352 V N -0.214 120.048 119.914 0.580 0.000 2.806 352 V HA 0.302 4.424 4.120 0.002 0.000 0.239 352 V C 1.837 178.177 176.094 0.410 0.000 1.113 352 V CA 0.877 63.415 62.300 0.397 0.000 1.137 352 V CB -0.095 31.856 31.823 0.213 0.000 0.865 352 V HN 0.414 nan 8.190 nan 0.000 0.482 353 L N 3.353 124.771 121.223 0.325 0.000 2.456 353 L HA 0.218 4.559 4.340 0.002 0.000 0.272 353 L C -1.988 175.044 176.870 0.271 0.000 1.189 353 L CA -1.339 53.618 54.840 0.195 0.000 0.846 353 L CB 0.106 42.243 42.059 0.129 0.000 1.111 353 L HN 0.147 nan 8.230 nan 0.000 0.475 354 P HA 0.103 nan 4.420 nan 0.000 0.272 354 P C -2.214 175.104 177.300 0.029 0.000 1.230 354 P CA -1.517 61.676 63.100 0.154 0.000 0.788 354 P CB 0.259 32.022 31.700 0.105 0.000 0.949 355 P HA -0.026 nan 4.420 nan 0.000 0.218 355 P C 0.655 177.798 177.300 -0.263 0.000 1.148 355 P CA 1.585 64.405 63.100 -0.467 0.000 0.822 355 P CB 0.468 31.712 31.700 -0.760 0.000 0.784 356 I N -2.115 118.361 120.570 -0.156 0.000 2.787 356 I HA 0.597 4.769 4.170 0.002 0.000 0.294 356 I C -1.968 174.090 176.117 -0.098 0.000 1.365 356 I CA -1.167 60.077 61.300 -0.094 0.000 1.029 356 I CB 2.224 40.189 38.000 -0.058 0.000 1.313 356 I HN -0.164 nan 8.210 nan 0.000 0.431 357 A N 5.253 127.990 122.820 -0.137 0.000 2.549 357 A HA 0.813 5.135 4.320 0.002 0.000 0.297 357 A C -1.400 176.088 177.584 -0.160 0.000 1.061 357 A CA -0.669 51.199 52.037 -0.281 0.000 0.690 357 A CB 1.849 20.178 19.000 -1.118 0.000 1.287 357 A HN 0.683 nan 8.150 nan 0.000 0.402 358 R N 1.306 121.738 120.500 -0.114 0.000 2.297 358 R HA 0.664 5.005 4.340 0.002 0.000 0.308 358 R C -1.252 174.893 176.300 -0.259 0.000 1.029 358 R CA -0.158 55.743 56.100 -0.332 0.000 0.929 358 R CB 0.254 30.364 30.300 -0.316 0.000 1.046 358 R HN 0.630 nan 8.270 nan 0.000 0.461 359 L N 3.370 124.408 121.223 -0.309 0.000 2.322 359 L HA 0.491 4.832 4.340 0.002 0.000 0.279 359 L C 0.355 177.152 176.870 -0.122 0.000 1.036 359 L CA -0.972 53.794 54.840 -0.124 0.000 0.807 359 L CB 1.833 43.853 42.059 -0.066 0.000 1.226 359 L HN 0.840 nan 8.230 nan 0.000 0.433 360 S N 1.359 117.042 115.700 -0.028 0.000 2.645 360 S HA 0.378 4.850 4.470 0.002 0.000 0.266 360 S C -2.024 172.568 174.600 -0.012 0.000 1.258 360 S CA -1.112 57.062 58.200 -0.043 0.000 0.990 360 S CB 1.375 64.564 63.200 -0.017 0.000 0.967 360 S HN 0.385 nan 8.310 nan 0.000 0.556 361 P HA -0.094 nan 4.420 nan 0.000 0.215 361 P C 1.058 178.383 177.300 0.043 0.000 1.157 361 P CA 1.356 64.450 63.100 -0.009 0.000 0.874 361 P CB -0.040 31.639 31.700 -0.036 0.000 0.790 362 E N -0.160 120.064 120.200 0.040 0.000 2.077 362 E HA -0.194 4.158 4.350 0.002 0.000 0.193 362 E C 1.942 178.621 176.600 0.131 0.000 0.989 362 E CA 1.305 57.745 56.400 0.066 0.000 0.800 362 E CB -0.920 28.796 29.700 0.027 0.000 0.746 362 E HN 0.419 nan 8.360 nan 0.000 0.452 363 E N 0.303 120.591 120.200 0.147 0.000 2.077 363 E HA -0.141 4.210 4.350 0.002 0.000 0.193 363 E C 2.041 178.925 176.600 0.473 0.000 0.989 363 E CA 0.948 57.517 56.400 0.282 0.000 0.800 363 E CB -0.184 29.703 29.700 0.311 0.000 0.746 363 E HN 0.289 nan 8.360 nan 0.000 0.452 364 A N 0.942 123.969 122.820 0.344 0.000 1.908 364 A HA -0.231 4.090 4.320 0.002 0.000 0.218 364 A C 2.136 180.049 177.584 0.548 0.000 1.181 364 A CA 1.560 53.869 52.037 0.453 0.000 0.627 364 A CB -0.469 18.640 19.000 0.182 0.000 0.818 364 A HN 0.172 nan 8.150 nan 0.000 0.445 365 M N -2.607 117.201 119.600 0.346 0.000 2.229 365 M HA -0.086 4.395 4.480 0.002 0.000 0.264 365 M C 2.168 178.681 176.300 0.356 0.000 1.063 365 M CA 1.598 57.096 55.300 0.330 0.000 1.114 365 M CB -0.351 32.375 32.600 0.209 0.000 1.387 365 M HN 0.633 nan 8.290 nan 0.000 0.420 366 Y N -0.141 120.258 120.300 0.165 0.000 2.133 366 Y HA -0.272 4.280 4.550 0.002 0.000 0.287 366 Y C 1.820 177.720 175.900 0.001 0.000 1.134 366 Y CA 1.797 59.874 58.100 -0.039 0.000 1.133 366 Y CB -0.329 37.919 38.460 -0.353 0.000 0.987 366 Y HN 0.086 nan 8.280 nan 0.000 0.502 367 Y N -1.559 119.003 120.300 0.438 0.000 2.457 367 Y HA -0.140 4.411 4.550 0.002 0.000 0.292 367 Y C 2.129 178.098 175.900 0.115 0.000 1.125 367 Y CA 1.146 59.479 58.100 0.388 0.000 1.254 367 Y CB -0.716 38.104 38.460 0.599 0.000 1.012 367 Y HN 0.278 nan 8.280 nan 0.000 0.555 368 F N 0.120 120.114 119.950 0.075 0.000 2.146 368 F HA -0.178 4.350 4.527 0.002 0.000 0.298 368 F C 1.760 177.396 175.800 -0.273 0.000 1.096 368 F CA 1.451 59.324 58.000 -0.212 0.000 1.275 368 F CB -0.552 38.423 39.000 -0.041 0.000 1.008 368 F HN -0.053 nan 8.300 nan 0.000 0.480 369 L N -0.749 120.320 121.223 -0.256 0.000 2.217 369 L HA -0.168 4.173 4.340 0.002 0.000 0.211 369 L C 2.378 178.880 176.870 -0.613 0.000 1.107 369 L CA 1.121 55.655 54.840 -0.509 0.000 0.783 369 L CB -0.580 41.324 42.059 -0.258 0.000 0.919 369 L HN 0.094 nan 8.230 nan 0.000 0.442 370 S N -0.341 115.125 115.700 -0.390 0.000 2.377 370 S HA 0.015 4.486 4.470 0.002 0.000 0.223 370 S C 1.370 175.865 174.600 -0.175 0.000 1.030 370 S CA 0.676 58.758 58.200 -0.197 0.000 0.970 370 S CB -0.326 62.938 63.200 0.107 0.000 0.830 370 S HN 0.554 nan 8.310 nan 0.000 0.473 371 G N 1.892 110.357 108.800 -0.558 0.000 2.386 371 G HA2 -0.292 3.669 3.960 0.002 0.000 0.295 371 G HA3 -0.292 3.669 3.960 0.002 0.000 0.295 371 G C -0.272 174.463 174.900 -0.275 0.000 0.979 371 G CA 0.476 44.950 45.100 -1.042 0.000 1.193 371 G HN 0.542 nan 8.290 nan 0.000 0.508 372 Y N 0.577 120.828 120.300 -0.082 0.000 2.335 372 Y HA 0.725 5.277 4.550 0.002 0.000 0.323 372 Y C 0.492 176.396 175.900 0.006 0.000 1.224 372 Y CA 0.038 58.043 58.100 -0.158 0.000 1.241 372 Y CB 2.126 40.532 38.460 -0.090 0.000 1.235 372 Y HN 0.477 nan 8.280 nan 0.000 0.492 373 T N 3.002 116.769 114.554 -1.312 0.000 2.770 373 T HA 0.670 5.021 4.350 0.002 0.000 0.323 373 T C -2.012 172.126 174.700 -0.936 0.000 1.683 373 T CA -0.172 61.324 62.100 -1.007 0.000 1.024 373 T CB 0.433 69.112 68.868 -0.315 0.000 1.557 373 T HN 1.016 nan 8.240 nan 0.000 0.494 374 A N 2.885 125.432 122.820 -0.455 0.000 2.337 374 A HA 0.917 5.239 4.320 0.002 0.000 0.329 374 A C -0.437 177.061 177.584 -0.143 0.000 1.146 374 A CA -0.731 51.207 52.037 -0.165 0.000 0.800 374 A CB 0.993 20.029 19.000 0.060 0.000 1.220 374 A HN 0.618 nan 8.150 nan 0.000 0.472 375 R N 0.619 121.037 120.500 -0.136 0.000 2.668 375 R HA 0.720 5.061 4.340 0.002 0.000 0.279 375 R C -0.559 175.601 176.300 -0.233 0.000 0.976 375 R CA -0.556 55.457 56.100 -0.146 0.000 0.978 375 R CB 1.584 31.826 30.300 -0.097 0.000 1.133 375 R HN 0.652 nan 8.270 nan 0.000 0.484 385 E N 2.611 122.779 120.200 -0.052 0.000 2.392 385 E HA 0.757 5.108 4.350 0.002 0.000 0.269 385 E C -2.950 173.516 176.600 -0.223 0.000 0.924 385 E CA -2.504 53.838 56.400 -0.097 0.000 0.784 385 E CB 1.821 31.487 29.700 -0.057 0.000 1.292 385 E HN 0.263 nan 8.360 nan 0.000 0.447 386 P HA 0.081 nan 4.420 nan 0.000 0.275 386 P C -0.996 176.126 177.300 -0.296 0.000 1.227 386 P CA -0.286 62.512 63.100 -0.504 0.000 0.781 386 P CB 0.681 31.812 31.700 -0.949 0.000 0.906 387 R N 1.917 122.340 120.500 -0.129 0.000 2.435 387 R HA 0.659 5.000 4.340 0.002 0.000 0.308 387 R C -0.691 175.692 176.300 0.139 0.000 0.975 387 R CA -0.816 55.316 56.100 0.054 0.000 0.867 387 R CB 1.046 31.346 30.300 0.000 0.000 1.171 387 R HN 0.407 nan 8.270 nan 0.000 0.470 388 A N 3.032 126.053 122.820 0.335 0.000 2.498 388 A HA 0.348 4.670 4.320 0.002 0.000 0.239 388 A C -0.358 177.189 177.584 -0.061 0.000 1.068 388 A CA 0.245 52.432 52.037 0.251 0.000 0.766 388 A CB 0.537 19.698 19.000 0.269 0.000 1.003 388 A HN 0.796 nan 8.150 nan 0.000 0.497 389 T N 1.851 116.198 114.554 -0.345 0.000 2.876 389 T HA 0.640 4.991 4.350 0.002 0.000 0.289 389 T C -1.122 173.230 174.700 -0.580 0.000 1.014 389 T CA 0.025 61.942 62.100 -0.305 0.000 0.986 389 T CB 0.667 69.428 68.868 -0.178 0.000 1.021 389 T HN 0.369 nan 8.240 nan 0.000 0.458 390 F N 1.213 121.170 119.950 0.012 0.000 2.547 390 F HA 0.638 5.166 4.527 0.002 0.000 0.316 390 F C 0.381 176.140 175.800 -0.069 0.000 1.121 390 F CA -0.808 57.163 58.000 -0.047 0.000 0.911 390 F CB 2.256 41.221 39.000 -0.058 0.000 1.179 390 F HN 0.441 nan 8.300 nan 0.000 0.443 391 S N 2.519 118.220 115.700 0.002 0.000 2.789 391 S HA 0.724 5.196 4.470 0.002 0.000 0.286 391 S C -0.482 173.971 174.600 -0.245 0.000 1.153 391 S CA -0.576 57.592 58.200 -0.053 0.000 1.084 391 S CB 0.535 63.726 63.200 -0.015 0.000 1.036 391 S HN 0.894 nan 8.310 nan 0.000 0.484 392 A N 2.760 125.421 122.820 -0.265 0.000 2.584 392 A HA 0.285 4.606 4.320 0.002 0.000 0.239 392 A C 1.451 178.717 177.584 -0.530 0.000 1.043 392 A CA 0.653 52.375 52.037 -0.525 0.000 0.756 392 A CB -1.291 17.390 19.000 -0.531 0.000 0.963 392 A HN 1.889 nan 8.150 nan 0.000 0.511 393 C N 0.308 119.056 119.300 -0.920 0.000 4.326 393 C HA -0.243 4.218 4.460 0.002 0.000 0.284 393 C C 0.786 175.656 174.990 -0.200 0.000 1.419 393 C CA 0.805 59.133 59.018 -1.150 0.000 1.920 393 C CB -3.236 24.093 27.740 -0.685 0.000 1.306 393 C HN 1.667 nan 8.230 nan 0.000 0.786 394 F N -2.318 117.515 119.950 -0.195 0.000 2.988 394 F HA -0.119 4.410 4.527 0.002 0.000 0.287 394 F C 1.034 177.012 175.800 0.296 0.000 0.781 394 F CA 1.540 59.580 58.000 0.066 0.000 1.221 394 F CB -1.611 37.498 39.000 0.181 0.000 1.392 394 F HN 0.818 nan 8.300 nan 0.000 0.425 395 G N -1.451 107.568 108.800 0.364 0.000 5.312 395 G HA2 0.533 4.494 3.960 0.002 0.000 0.204 395 G HA3 0.533 4.494 3.960 0.002 0.000 0.204 395 G C 0.580 175.590 174.900 0.183 0.000 1.097 395 G CA 0.095 45.530 45.100 0.558 0.000 0.621 395 G HN 0.612 nan 8.290 nan 0.000 0.290 396 A N 1.416 124.264 122.820 0.047 0.000 1.917 396 A HA 0.057 4.378 4.320 0.002 0.000 0.219 396 A C 0.438 177.991 177.584 -0.052 0.000 1.182 396 A CA 2.032 54.109 52.037 0.068 0.000 0.633 396 A CB -0.801 18.282 19.000 0.139 0.000 0.819 396 A HN 0.370 nan 8.150 nan 0.000 0.448 397 P HA -0.090 nan 4.420 nan 0.000 0.223 397 P C 0.226 177.103 177.300 -0.705 0.000 1.144 397 P CA 0.858 63.565 63.100 -0.654 0.000 0.783 397 P CB -0.113 31.018 31.700 -0.949 0.000 0.771 398 F N -2.164 117.809 119.950 0.039 0.000 2.654 398 F HA 0.256 4.785 4.527 0.002 0.000 0.303 398 F C 0.677 176.402 175.800 -0.126 0.000 1.099 398 F CA -0.555 57.410 58.000 -0.058 0.000 1.270 398 F CB -0.482 38.460 39.000 -0.096 0.000 1.024 398 F HN -0.262 nan 8.300 nan 0.000 0.548 399 L N 4.252 125.512 121.223 0.063 0.000 2.261 399 L HA 0.270 4.611 4.340 0.002 0.000 0.289 399 L C -1.281 175.733 176.870 0.241 0.000 1.059 399 L CA -1.418 53.486 54.840 0.106 0.000 0.816 399 L CB 1.163 43.296 42.059 0.123 0.000 1.191 399 L HN -0.169 nan 8.230 nan 0.000 0.431 400 P HA -0.031 nan 4.420 nan 0.000 0.224 400 P C 0.482 177.850 177.300 0.112 0.000 1.157 400 P CA 0.992 64.176 63.100 0.140 0.000 0.799 400 P CB 0.687 32.498 31.700 0.186 0.000 0.809 401 M N -1.132 118.613 119.600 0.241 0.000 2.792 401 M HA 0.277 4.759 4.480 0.002 0.000 0.294 401 M C 0.674 177.003 176.300 0.049 0.000 1.215 401 M CA -0.918 54.438 55.300 0.094 0.000 0.883 401 M CB 0.658 33.238 32.600 -0.034 0.000 1.620 401 M HN -0.144 nan 8.290 nan 0.000 0.511 402 H N 1.095 120.111 119.070 -0.091 0.000 2.803 402 H HA 0.075 4.632 4.556 0.002 0.000 0.330 402 H C -1.698 173.463 175.328 -0.279 0.000 1.057 402 H CA -0.821 55.003 56.048 -0.373 0.000 1.458 402 H CB 0.539 30.141 29.762 -0.267 0.000 1.470 402 H HN 0.279 nan 8.280 nan 0.000 0.560 403 P HA -0.179 nan 4.420 nan 0.000 0.217 403 P C 1.640 178.970 177.300 0.050 0.000 1.151 403 P CA 1.597 64.642 63.100 -0.092 0.000 0.849 403 P CB -0.004 31.484 31.700 -0.354 0.000 0.787 404 G N -0.303 108.475 108.800 -0.037 0.000 2.442 404 G HA2 -0.253 3.708 3.960 0.002 0.000 0.219 404 G HA3 -0.253 3.708 3.960 0.002 0.000 0.219 404 G C 1.646 176.536 174.900 -0.017 0.000 1.141 404 G CA 0.811 45.903 45.100 -0.014 0.000 0.763 404 G HN 0.187 nan 8.290 nan 0.000 0.554 405 V N -0.043 119.805 119.914 -0.110 0.000 2.332 405 V HA -0.230 3.892 4.120 0.002 0.000 0.248 405 V C 2.447 178.427 176.094 -0.189 0.000 1.055 405 V CA 1.734 63.898 62.300 -0.227 0.000 1.038 405 V CB -0.721 30.852 31.823 -0.418 0.000 0.651 405 V HN 0.466 nan 8.190 nan 0.000 0.450 406 Y N 0.552 120.950 120.300 0.164 0.000 2.220 406 Y HA -0.014 4.537 4.550 0.002 0.000 0.291 406 Y C 2.544 178.648 175.900 0.341 0.000 1.129 406 Y CA 1.023 59.343 58.100 0.367 0.000 1.161 406 Y CB -1.135 37.625 38.460 0.500 0.000 0.997 406 Y HN 0.160 nan 8.280 nan 0.000 0.522 407 A N 0.586 123.691 122.820 0.474 0.000 1.892 407 A HA -0.246 4.076 4.320 0.002 0.000 0.218 407 A C 2.294 179.913 177.584 0.057 0.000 1.188 407 A CA 1.942 54.187 52.037 0.346 0.000 0.631 407 A CB -0.652 18.515 19.000 0.278 0.000 0.822 407 A HN 0.404 nan 8.150 nan 0.000 0.447 408 R N -1.324 119.186 120.500 0.016 0.000 2.096 408 R HA -0.053 4.288 4.340 0.002 0.000 0.235 408 R C 2.262 178.465 176.300 -0.162 0.000 1.127 408 R CA 1.613 57.674 56.100 -0.065 0.000 0.968 408 R CB -0.338 29.926 30.300 -0.061 0.000 0.861 408 R HN 0.582 nan 8.270 nan 0.000 0.440 409 M N 0.029 119.513 119.600 -0.194 0.000 2.175 409 M HA -0.161 4.320 4.480 0.002 0.000 0.264 409 M C 2.180 178.054 176.300 -0.709 0.000 1.063 409 M CA 1.125 56.219 55.300 -0.342 0.000 1.119 409 M CB -0.249 32.250 32.600 -0.168 0.000 1.377 409 M HN 0.127 nan 8.290 nan 0.000 0.415 410 L N 0.586 121.269 121.223 -0.900 0.000 2.012 410 L HA -0.062 4.280 4.340 0.002 0.000 0.210 410 L C 2.310 178.882 176.870 -0.498 0.000 1.073 410 L CA 2.173 56.423 54.840 -0.984 0.000 0.748 410 L CB -1.259 40.308 42.059 -0.820 0.000 0.891 410 L HN 0.243 nan 8.230 nan 0.000 0.431 411 G N -1.197 107.417 108.800 -0.310 0.000 2.459 411 G HA2 -0.317 3.645 3.960 0.002 0.000 0.217 411 G HA3 -0.317 3.645 3.960 0.002 0.000 0.217 411 G C 1.500 176.267 174.900 -0.221 0.000 1.183 411 G CA 0.728 45.713 45.100 -0.191 0.000 0.776 411 G HN 0.459 nan 8.290 nan 0.000 0.552 412 E N 0.567 120.616 120.200 -0.252 0.000 2.070 412 E HA -0.190 4.162 4.350 0.002 0.000 0.197 412 E C 2.460 178.875 176.600 -0.309 0.000 1.004 412 E CA 1.136 57.389 56.400 -0.244 0.000 0.805 412 E CB -0.108 29.456 29.700 -0.228 0.000 0.744 412 E HN 0.143 nan 8.360 nan 0.000 0.451 413 K N 0.408 120.533 120.400 -0.459 0.000 2.097 413 K HA -0.060 4.261 4.320 0.002 0.000 0.206 413 K C 2.307 178.726 176.600 -0.302 0.000 1.049 413 K CA 0.714 56.636 56.287 -0.609 0.000 0.933 413 K CB -0.469 31.222 32.500 -1.349 0.000 0.717 413 K HN 0.312 nan 8.250 nan 0.000 0.442 414 I N 0.069 120.516 120.570 -0.205 0.000 2.286 414 I HA -0.215 3.956 4.170 0.002 0.000 0.245 414 I C 2.259 178.331 176.117 -0.076 0.000 1.104 414 I CA 1.003 62.275 61.300 -0.048 0.000 1.397 414 I CB -0.109 37.855 38.000 -0.061 0.000 1.072 414 I HN 0.041 nan 8.210 nan 0.000 0.417 415 R N 0.500 120.922 120.500 -0.129 0.000 2.148 415 R HA -0.063 4.278 4.340 0.002 0.000 0.223 415 R C 2.271 178.469 176.300 -0.169 0.000 1.088 415 R CA 0.780 56.804 56.100 -0.126 0.000 0.985 415 R CB -0.025 30.201 30.300 -0.123 0.000 0.880 415 R HN 0.102 nan 8.270 nan 0.000 0.451 416 K N -0.560 119.688 120.400 -0.254 0.000 2.116 416 K HA -0.026 4.296 4.320 0.002 0.000 0.203 416 K C 1.045 177.304 176.600 -0.568 0.000 1.052 416 K CA 1.189 57.214 56.287 -0.436 0.000 0.952 416 K CB 0.254 32.397 32.500 -0.595 0.000 0.729 416 K HN 0.392 nan 8.250 nan 0.000 0.446 417 H N -0.975 118.057 119.070 -0.064 0.000 2.827 417 H HA 0.237 4.794 4.556 0.002 0.000 0.269 417 H C 0.309 175.651 175.328 0.024 0.000 1.031 417 H CA 0.571 56.617 56.048 -0.003 0.000 1.202 417 H CB 0.729 30.565 29.762 0.123 0.000 1.511 417 H HN 0.115 nan 8.280 nan 0.000 0.517 418 A N 2.064 124.924 122.820 0.067 0.000 2.640 418 A HA -0.153 4.168 4.320 0.002 0.000 0.300 418 A C -1.988 175.613 177.584 0.027 0.000 1.499 418 A CA 0.175 52.225 52.037 0.021 0.000 0.759 418 A CB -1.853 17.140 19.000 -0.011 0.000 1.048 418 A HN 0.312 nan 8.150 nan 0.000 0.450 419 P HA 0.396 nan 4.420 nan 0.000 0.276 419 P C -0.344 176.883 177.300 -0.121 0.000 1.252 419 P CA -0.420 62.675 63.100 -0.009 0.000 0.802 419 P CB 0.570 32.281 31.700 0.018 0.000 1.035 420 R N 0.752 121.141 120.500 -0.184 0.000 2.205 420 R HA 0.369 4.710 4.340 0.002 0.000 0.342 420 R C -0.481 175.484 176.300 -0.557 0.000 1.058 420 R CA -0.736 55.164 56.100 -0.333 0.000 0.904 420 R CB 0.516 30.700 30.300 -0.192 0.000 1.089 420 R HN 0.286 nan 8.270 nan 0.000 0.471 421 V N 4.575 124.117 119.914 -0.619 0.000 2.498 421 V HA 0.233 4.354 4.120 0.002 0.000 0.279 421 V C -0.473 175.088 176.094 -0.888 0.000 1.048 421 V CA -0.368 61.518 62.300 -0.691 0.000 0.967 421 V CB 0.477 31.986 31.823 -0.524 0.000 0.988 421 V HN 0.532 nan 8.190 nan 0.000 0.473 422 Y N 3.621 123.571 120.300 -0.585 0.000 2.425 422 Y HA 0.580 5.131 4.550 0.002 0.000 0.344 422 Y C -0.274 175.488 175.900 -0.230 0.000 0.969 422 Y CA -0.944 56.938 58.100 -0.362 0.000 1.052 422 Y CB 2.022 40.292 38.460 -0.317 0.000 1.215 422 Y HN 0.517 nan 8.280 nan 0.000 0.451 423 L N 4.843 126.033 121.223 -0.055 0.000 2.353 423 L HA 0.533 4.874 4.340 0.002 0.000 0.269 423 L C -1.199 175.668 176.870 -0.004 0.000 1.085 423 L CA -0.448 54.363 54.840 -0.049 0.000 0.938 423 L CB -0.040 41.812 42.059 -0.346 0.000 1.312 423 L HN 0.404 nan 8.230 nan 0.000 0.429 424 V N 3.938 123.934 119.914 0.136 0.000 2.498 424 V HA 0.293 4.414 4.120 0.002 0.000 0.279 424 V C 0.282 176.426 176.094 0.083 0.000 1.048 424 V CA -0.575 61.772 62.300 0.079 0.000 0.967 424 V CB 1.213 33.106 31.823 0.115 0.000 0.988 424 V HN 0.767 nan 8.190 nan 0.000 0.473 425 N N 3.277 121.984 118.700 0.013 0.000 2.485 425 N HA 0.170 4.911 4.740 0.002 0.000 0.243 425 N C 0.658 176.231 175.510 0.106 0.000 0.987 425 N CA -0.212 52.910 53.050 0.120 0.000 0.940 425 N CB 1.386 39.985 38.487 0.187 0.000 1.122 425 N HN 0.757 nan 8.380 nan 0.000 0.509 426 T N 0.042 114.702 114.554 0.175 0.000 3.244 426 T HA 0.354 4.706 4.350 0.002 0.000 0.254 426 T C 0.961 175.833 174.700 0.286 0.000 1.024 426 T CA -0.243 61.962 62.100 0.176 0.000 0.920 426 T CB 0.013 68.949 68.868 0.114 0.000 1.042 426 T HN 0.338 nan 8.240 nan 0.000 0.572 427 G N -0.020 109.038 108.800 0.430 0.000 3.365 427 G HA2 0.475 4.436 3.960 0.002 0.000 0.185 427 G HA3 0.475 4.436 3.960 0.002 0.000 0.185 427 G C -0.656 174.476 174.900 0.387 0.000 1.565 427 G CA -0.907 44.505 45.100 0.520 0.000 0.984 427 G HN 0.437 nan 8.290 nan 0.000 0.604 428 W N -0.419 120.960 121.300 0.132 0.000 2.509 428 W HA 0.601 5.263 4.660 0.002 0.000 0.351 428 W C -0.209 176.123 176.519 -0.312 0.000 1.107 428 W CA -0.201 57.079 57.345 -0.108 0.000 1.264 428 W CB 1.968 31.434 29.460 0.009 0.000 1.312 428 W HN 0.458 nan 8.180 nan 0.000 0.608 429 T N -1.158 113.061 114.554 -0.559 0.000 2.864 429 T HA 0.451 4.803 4.350 0.002 0.000 0.299 429 T C 0.178 174.580 174.700 -0.496 0.000 1.166 429 T CA 0.454 62.210 62.100 -0.574 0.000 1.007 429 T CB 1.144 69.280 68.868 -1.220 0.000 1.219 429 T HN 0.882 nan 8.240 nan 0.000 0.506 430 G N 0.789 109.480 108.800 -0.182 0.000 2.221 430 G HA2 0.312 4.274 3.960 0.002 0.000 0.265 430 G HA3 0.312 4.274 3.960 0.002 0.000 0.265 430 G C 0.987 175.650 174.900 -0.395 0.000 1.041 430 G CA 0.701 45.717 45.100 -0.140 0.000 0.807 430 G HN 2.029 nan 8.290 nan 0.000 0.502 431 G N -1.748 106.510 108.800 -0.904 0.000 2.392 431 G HA2 0.453 4.414 3.960 0.002 0.000 0.677 431 G HA3 0.453 4.414 3.960 0.002 0.000 0.677 431 G C -2.761 171.707 174.900 -0.720 0.000 1.334 431 G CA -0.045 44.138 45.100 -1.529 0.000 0.961 431 G HN 0.734 nan 8.290 nan 0.000 0.616 432 P HA 0.362 nan 4.420 nan 0.000 0.277 432 P C -0.380 176.778 177.300 -0.236 0.000 1.271 432 P CA -0.490 62.506 63.100 -0.173 0.000 0.795 432 P CB 0.364 32.033 31.700 -0.051 0.000 1.101 433 Y N 0.414 120.392 120.300 -0.538 0.000 2.717 433 Y HA 0.257 4.808 4.550 0.002 0.000 0.330 433 Y C 1.618 177.287 175.900 -0.385 0.000 1.217 433 Y CA 2.029 59.603 58.100 -0.875 0.000 1.506 433 Y CB -0.537 37.286 38.460 -1.061 0.000 1.268 433 Y HN 0.828 nan 8.280 nan 0.000 0.561 434 G N 2.903 111.085 108.800 -1.030 0.000 2.176 434 G HA2 -0.271 3.691 3.960 0.002 0.000 0.253 434 G HA3 -0.271 3.691 3.960 0.002 0.000 0.253 434 G C 0.267 174.997 174.900 -0.282 0.000 0.979 434 G CA 0.396 45.120 45.100 -0.625 0.000 0.641 434 G HN 0.780 nan 8.290 nan 0.000 0.530 435 V N -0.380 119.397 119.914 -0.229 0.000 3.102 435 V HA 0.537 4.658 4.120 0.002 0.000 0.225 435 V C 2.124 178.172 176.094 -0.077 0.000 1.301 435 V CA 1.646 63.851 62.300 -0.158 0.000 1.308 435 V CB -0.147 31.537 31.823 -0.232 0.000 1.129 435 V HN 0.737 nan 8.190 nan 0.000 0.502 436 G N -0.296 108.480 108.800 -0.039 0.000 2.630 436 G HA2 0.471 4.433 3.960 0.002 0.000 0.223 436 G HA3 0.471 4.433 3.960 0.002 0.000 0.223 436 G C -0.775 174.306 174.900 0.301 0.000 1.434 436 G CA 0.262 45.410 45.100 0.079 0.000 1.057 436 G HN 0.430 nan 8.290 nan 0.000 0.570 437 Y N -2.601 117.641 120.300 -0.098 0.000 2.644 437 Y HA 0.757 5.308 4.550 0.002 0.000 0.338 437 Y C -0.105 175.120 175.900 -1.124 0.000 1.119 437 Y CA -1.833 55.992 58.100 -0.457 0.000 1.060 437 Y CB 0.949 39.232 38.460 -0.295 0.000 1.294 437 Y HN 0.630 nan 8.280 nan 0.000 0.472 438 R N 0.939 120.684 120.500 -1.257 0.000 2.441 438 R HA 0.411 4.752 4.340 0.002 0.000 0.284 438 R C -1.284 174.687 176.300 -0.548 0.000 1.070 438 R CA -0.532 54.817 56.100 -1.252 0.000 1.047 438 R CB 0.335 29.904 30.300 -1.217 0.000 1.016 438 R HN 0.664 nan 8.270 nan 0.000 0.477 439 F N 5.278 125.019 119.950 -0.348 0.000 2.602 439 F HA 0.111 4.639 4.527 0.002 0.000 0.385 439 F C -1.509 174.230 175.800 -0.102 0.000 1.063 439 F CA -0.921 56.980 58.000 -0.164 0.000 1.233 439 F CB 0.257 39.195 39.000 -0.102 0.000 1.067 439 F HN 0.457 nan 8.300 nan 0.000 0.564 440 P HA -0.021 nan 4.420 nan 0.000 0.271 440 P C 0.716 178.052 177.300 0.060 0.000 1.216 440 P CA -0.255 62.888 63.100 0.072 0.000 0.771 440 P CB 0.729 32.470 31.700 0.067 0.000 0.864 441 L N 7.510 128.745 121.223 0.019 0.000 2.051 441 L HA -0.146 4.196 4.340 0.002 0.000 0.214 441 L C -0.889 175.969 176.870 -0.020 0.000 1.076 441 L CA 2.630 57.467 54.840 -0.005 0.000 0.758 441 L CB -2.013 40.036 42.059 -0.016 0.000 0.890 441 L HN 0.426 nan 8.230 nan 0.000 0.433 442 P HA -0.148 nan 4.420 nan 0.000 0.217 442 P C 2.033 179.319 177.300 -0.025 0.000 1.148 442 P CA 1.323 64.409 63.100 -0.024 0.000 0.828 442 P CB 0.005 31.695 31.700 -0.015 0.000 0.783 443 V N -0.746 119.168 119.914 0.001 0.000 2.307 443 V HA -0.215 3.907 4.120 0.002 0.000 0.245 443 V C 2.274 178.327 176.094 -0.068 0.000 1.045 443 V CA 2.472 64.771 62.300 -0.002 0.000 1.024 443 V CB -1.719 30.151 31.823 0.080 0.000 0.651 443 V HN 0.181 nan 8.190 nan 0.000 0.449 444 T N -0.321 114.180 114.554 -0.088 0.000 2.746 444 T HA -0.181 4.170 4.350 0.002 0.000 0.267 444 T C 2.061 176.671 174.700 -0.150 0.000 1.039 444 T CA 1.368 63.376 62.100 -0.154 0.000 1.142 444 T CB -0.248 68.539 68.868 -0.134 0.000 0.866 444 T HN 0.391 nan 8.240 nan 0.000 0.444 445 R N 0.912 121.342 120.500 -0.117 0.000 2.105 445 R HA -0.012 4.329 4.340 0.002 0.000 0.239 445 R C 2.802 179.032 176.300 -0.117 0.000 1.135 445 R CA 1.280 57.306 56.100 -0.124 0.000 0.967 445 R CB -0.467 29.775 30.300 -0.096 0.000 0.861 445 R HN 0.377 nan 8.270 nan 0.000 0.442 446 A N 1.231 123.995 122.820 -0.094 0.000 1.902 446 A HA -0.129 4.192 4.320 0.002 0.000 0.217 446 A C 2.179 179.701 177.584 -0.102 0.000 1.181 446 A CA 1.062 53.050 52.037 -0.081 0.000 0.623 446 A CB -0.511 18.454 19.000 -0.059 0.000 0.818 446 A HN 0.175 nan 8.150 nan 0.000 0.443 447 L N -1.128 120.017 121.223 -0.129 0.000 1.989 447 L HA -0.207 4.134 4.340 0.002 0.000 0.211 447 L C 2.509 179.266 176.870 -0.189 0.000 1.071 447 L CA 1.019 55.767 54.840 -0.154 0.000 0.749 447 L CB -0.531 41.418 42.059 -0.184 0.000 0.890 447 L HN 0.305 nan 8.230 nan 0.000 0.431 448 L N 0.037 121.114 121.223 -0.243 0.000 2.042 448 L HA -0.243 4.098 4.340 0.002 0.000 0.210 448 L C 2.538 179.302 176.870 -0.176 0.000 1.076 448 L CA 1.671 56.309 54.840 -0.336 0.000 0.749 448 L CB -0.889 40.878 42.059 -0.487 0.000 0.893 448 L HN 0.218 nan 8.230 nan 0.000 0.432 449 K N -0.524 119.798 120.400 -0.130 0.000 2.032 449 K HA -0.211 4.111 4.320 0.002 0.000 0.209 449 K C 2.045 178.614 176.600 -0.051 0.000 1.048 449 K CA 1.586 57.829 56.287 -0.073 0.000 0.927 449 K CB -0.134 32.327 32.500 -0.065 0.000 0.712 449 K HN 0.278 nan 8.250 nan 0.000 0.441 450 A N 0.856 123.638 122.820 -0.063 0.000 1.933 450 A HA -0.083 4.238 4.320 0.002 0.000 0.218 450 A C 2.287 179.852 177.584 -0.031 0.000 1.175 450 A CA 1.827 53.840 52.037 -0.042 0.000 0.628 450 A CB -0.703 18.267 19.000 -0.049 0.000 0.814 450 A HN 0.514 nan 8.150 nan 0.000 0.444 451 A N -0.411 122.361 122.820 -0.079 0.000 1.930 451 A HA 0.040 4.361 4.320 0.002 0.000 0.217 451 A C 2.116 179.723 177.584 0.039 0.000 1.175 451 A CA 1.394 53.370 52.037 -0.101 0.000 0.627 451 A CB -0.483 18.269 19.000 -0.413 0.000 0.815 451 A HN 0.462 nan 8.150 nan 0.000 0.443 452 L N 0.244 121.504 121.223 0.061 0.000 2.179 452 L HA -0.093 4.249 4.340 0.002 0.000 0.208 452 L C 2.720 179.618 176.870 0.047 0.000 1.096 452 L CA 1.337 56.225 54.840 0.081 0.000 0.779 452 L CB -0.253 41.852 42.059 0.077 0.000 0.922 452 L HN 0.552 nan 8.230 nan 0.000 0.443 453 S N -0.820 114.897 115.700 0.029 0.000 2.562 453 S HA 0.115 4.587 4.470 0.002 0.000 0.221 453 S C 1.576 176.195 174.600 0.031 0.000 0.975 453 S CA 0.450 58.664 58.200 0.023 0.000 0.918 453 S CB 0.305 63.511 63.200 0.010 0.000 0.772 453 S HN 0.524 nan 8.310 nan 0.000 0.531 454 G N 0.584 109.411 108.800 0.045 0.000 2.157 454 G HA2 -0.194 3.768 3.960 0.002 0.000 0.239 454 G HA3 -0.194 3.768 3.960 0.002 0.000 0.239 454 G C 0.837 175.771 174.900 0.056 0.000 0.982 454 G CA -0.017 45.116 45.100 0.055 0.000 0.650 454 G HN 1.234 nan 8.290 nan 0.000 0.527 455 A N -0.368 122.478 122.820 0.042 0.000 2.209 455 A HA 0.504 4.825 4.320 0.002 0.000 0.212 455 A C 2.035 179.650 177.584 0.051 0.000 1.158 455 A CA 1.456 53.514 52.037 0.035 0.000 0.742 455 A CB -0.190 18.817 19.000 0.012 0.000 0.790 455 A HN 0.796 nan 8.150 nan 0.000 0.472 456 L N -0.953 120.325 121.223 0.092 0.000 2.640 456 L HA 0.116 4.458 4.340 0.002 0.000 0.230 456 L C 1.427 178.453 176.870 0.260 0.000 1.123 456 L CA -0.055 54.875 54.840 0.150 0.000 0.900 456 L CB 0.006 42.180 42.059 0.193 0.000 1.146 456 L HN 0.192 nan 8.230 nan 0.000 0.484 457 E N 0.508 120.815 120.200 0.179 0.000 2.230 457 E HA -0.040 4.311 4.350 0.002 0.000 0.192 457 E C 0.531 177.226 176.600 0.158 0.000 0.987 457 E CA 0.731 57.227 56.400 0.160 0.000 0.841 457 E CB -0.077 29.673 29.700 0.083 0.000 0.783 457 E HN 0.529 nan 8.360 nan 0.000 0.481 458 N N 0.652 119.426 118.700 0.123 0.000 2.453 458 N HA 0.113 4.854 4.740 0.002 0.000 0.270 458 N C -0.606 174.952 175.510 0.081 0.000 1.195 458 N CA -0.199 52.907 53.050 0.093 0.000 0.902 458 N CB 1.147 39.667 38.487 0.056 0.000 1.186 458 N HN -0.088 nan 8.380 nan 0.000 0.510 459 V N -2.416 117.563 119.914 0.107 0.000 2.864 459 V HA 0.721 4.842 4.120 0.002 0.000 0.314 459 V C -2.733 173.381 176.094 0.034 0.000 1.073 459 V CA -2.714 59.593 62.300 0.011 0.000 0.956 459 V CB 1.796 33.561 31.823 -0.096 0.000 1.023 459 V HN -0.101 nan 8.190 nan 0.000 0.435 460 P HA 0.426 nan 4.420 nan 0.000 0.272 460 P C -1.585 175.690 177.300 -0.041 0.000 1.223 460 P CA 0.223 63.353 63.100 0.050 0.000 0.784 460 P CB 0.134 31.845 31.700 0.019 0.000 0.923 461 Y N 0.417 120.735 120.300 0.029 0.000 2.570 461 Y HA 0.570 5.121 4.550 0.002 0.000 0.345 461 Y C 0.786 176.711 175.900 0.042 0.000 1.014 461 Y CA -0.641 57.482 58.100 0.039 0.000 1.063 461 Y CB 2.249 40.732 38.460 0.038 0.000 1.272 461 Y HN 0.293 nan 8.280 nan 0.000 0.477 462 R N 1.113 121.740 120.500 0.213 0.000 2.744 462 R HA 0.658 5.000 4.340 0.002 0.000 0.279 462 R C -1.269 175.136 176.300 0.174 0.000 0.977 462 R CA -1.115 55.075 56.100 0.150 0.000 0.906 462 R CB 1.775 32.133 30.300 0.097 0.000 1.197 462 R HN 0.640 nan 8.270 nan 0.000 0.463 463 R N 1.478 122.050 120.500 0.120 0.000 2.442 463 R HA 0.017 4.359 4.340 0.002 0.000 0.291 463 R C -0.504 175.846 176.300 0.084 0.000 1.069 463 R CA -0.132 56.029 56.100 0.100 0.000 1.022 463 R CB 0.668 30.994 30.300 0.043 0.000 0.976 463 R HN 0.602 nan 8.270 nan 0.000 0.443 464 D N 5.092 125.537 120.400 0.074 0.000 2.358 464 D HA 0.020 4.661 4.640 0.002 0.000 0.258 464 D C -1.547 174.723 176.300 -0.051 0.000 1.223 464 D CA -1.606 52.406 54.000 0.020 0.000 0.886 464 D CB 1.423 42.131 40.800 -0.153 0.000 1.120 464 D HN 0.274 nan 8.370 nan 0.000 0.482 465 P HA -0.156 nan 4.420 nan 0.000 0.217 465 P C 1.376 178.617 177.300 -0.098 0.000 1.148 465 P CA 0.620 63.699 63.100 -0.034 0.000 0.828 465 P CB 0.459 32.157 31.700 -0.002 0.000 0.783 466 V N -2.629 117.217 119.914 -0.112 0.000 2.521 466 V HA -0.025 4.097 4.120 0.002 0.000 0.239 466 V C 2.072 177.872 176.094 -0.491 0.000 1.053 466 V CA 1.281 63.410 62.300 -0.286 0.000 1.073 466 V CB -0.994 30.649 31.823 -0.301 0.000 0.746 466 V HN -0.082 nan 8.190 nan 0.000 0.476 467 F N 0.631 120.328 119.950 -0.421 0.000 2.179 467 F HA 0.398 4.927 4.527 0.003 0.000 0.292 467 F C 2.096 177.551 175.800 -0.576 0.000 1.089 467 F CA 1.486 59.138 58.000 -0.579 0.000 1.295 467 F CB -0.271 38.153 39.000 -0.959 0.000 1.041 467 F HN 0.290 nan 8.300 nan 0.000 0.487 468 G N -0.620 107.905 108.800 -0.460 0.000 2.428 468 G HA2 -0.210 3.751 3.960 0.002 0.000 0.199 468 G HA3 -0.210 3.751 3.960 0.002 0.000 0.199 468 G C 0.348 175.168 174.900 -0.133 0.000 1.005 468 G CA -0.183 44.768 45.100 -0.249 0.000 0.671 468 G HN 0.189 nan 8.290 nan 0.000 0.485 469 F N 2.214 122.218 119.950 0.089 0.000 2.485 469 F HA 0.756 5.285 4.527 0.003 0.000 0.327 469 F C 0.393 176.226 175.800 0.055 0.000 1.203 469 F CA -1.919 56.110 58.000 0.048 0.000 1.295 469 F CB 0.196 39.213 39.000 0.028 0.000 1.191 469 F HN 0.028 nan 8.300 nan 0.000 0.588 470 E N 1.007 121.441 120.200 0.389 0.000 2.313 470 E HA 0.407 4.758 4.350 0.002 0.000 0.276 470 E C -0.709 176.136 176.600 0.408 0.000 1.031 470 E CA -0.379 56.213 56.400 0.320 0.000 0.857 470 E CB 1.806 31.556 29.700 0.084 0.000 1.040 470 E HN 0.481 nan 8.360 nan 0.000 0.408 471 V N 4.540 124.708 119.914 0.425 0.000 2.540 471 V HA 0.307 4.428 4.120 0.002 0.000 0.302 471 V C -2.201 173.920 176.094 0.045 0.000 1.035 471 V CA -2.087 60.367 62.300 0.257 0.000 0.873 471 V CB 1.930 33.888 31.823 0.224 0.000 0.992 471 V HN 0.553 nan 8.190 nan 0.000 0.428 472 P HA 0.234 nan 4.420 nan 0.000 0.271 472 P C 0.406 177.538 177.300 -0.280 0.000 1.216 472 P CA -0.054 62.655 63.100 -0.651 0.000 0.776 472 P CB 1.555 32.922 31.700 -0.554 0.000 0.881 473 L N 1.186 122.256 121.223 -0.256 0.000 2.375 473 L HA 0.086 4.427 4.340 0.002 0.000 0.215 473 L C 1.310 178.124 176.870 -0.094 0.000 1.108 473 L CA 0.888 55.660 54.840 -0.113 0.000 0.830 473 L CB -0.136 41.880 42.059 -0.072 0.000 0.959 473 L HN 0.552 nan 8.230 nan 0.000 0.457 474 E N -0.886 119.234 120.200 -0.133 0.000 2.430 474 E HA 0.755 5.107 4.350 0.002 0.000 0.279 474 E C -1.337 175.203 176.600 -0.101 0.000 1.003 474 E CA -1.092 55.256 56.400 -0.088 0.000 0.801 474 E CB 2.356 32.020 29.700 -0.060 0.000 1.313 474 E HN -0.119 nan 8.360 nan 0.000 0.459 475 A N 1.507 124.288 122.820 -0.065 0.000 2.555 475 A HA 0.565 4.886 4.320 0.002 0.000 0.297 475 A C -2.853 174.708 177.584 -0.038 0.000 1.060 475 A CA -1.336 50.666 52.037 -0.058 0.000 0.710 475 A CB 1.295 20.253 19.000 -0.070 0.000 1.282 475 A HN 0.492 nan 8.150 nan 0.000 0.399 476 P HA 0.323 nan 4.420 nan 0.000 0.267 476 P C 1.030 178.316 177.300 -0.025 0.000 1.205 476 P CA 1.774 64.860 63.100 -0.023 0.000 0.765 476 P CB 0.792 32.482 31.700 -0.018 0.000 0.828 477 G N 1.430 110.219 108.800 -0.019 0.000 2.168 477 G HA2 -0.191 3.771 3.960 0.002 0.000 0.263 477 G HA3 -0.191 3.771 3.960 0.002 0.000 0.263 477 G C -0.122 174.768 174.900 -0.016 0.000 0.977 477 G CA 0.100 45.189 45.100 -0.018 0.000 0.659 477 G HN 0.574 nan 8.290 nan 0.000 0.533 478 V N 0.781 120.686 119.914 -0.016 0.000 2.531 478 V HA 0.507 4.628 4.120 0.002 0.000 0.301 478 V C -2.037 174.061 176.094 0.006 0.000 1.034 478 V CA -1.828 60.467 62.300 -0.008 0.000 0.865 478 V CB 2.084 33.892 31.823 -0.026 0.000 0.995 478 V HN 0.090 nan 8.190 nan 0.000 0.424 479 P HA 0.099 nan 4.420 nan 0.000 0.265 479 P C 0.515 177.837 177.300 0.037 0.000 1.222 479 P CA -0.070 63.051 63.100 0.035 0.000 0.767 479 P CB 0.588 32.321 31.700 0.056 0.000 0.801 480 Q N 3.332 123.146 119.800 0.023 0.000 2.291 480 Q HA -0.230 4.111 4.340 0.002 0.000 0.206 480 Q C 1.612 177.634 176.000 0.036 0.000 0.976 480 Q CA 1.748 57.561 55.803 0.018 0.000 0.875 480 Q CB -0.542 28.198 28.738 0.003 0.000 0.927 480 Q HN 0.557 nan 8.270 nan 0.000 0.450 481 E N 0.186 120.416 120.200 0.049 0.000 2.268 481 E HA -0.091 4.260 4.350 0.002 0.000 0.195 481 E C 1.527 178.183 176.600 0.092 0.000 0.995 481 E CA 0.655 57.092 56.400 0.061 0.000 0.836 481 E CB -0.055 29.682 29.700 0.061 0.000 0.763 481 E HN 0.568 nan 8.360 nan 0.000 0.491 482 L N 0.451 121.746 121.223 0.119 0.000 2.291 482 L HA -0.093 4.249 4.340 0.002 0.000 0.214 482 L C 2.169 179.157 176.870 0.196 0.000 1.120 482 L CA 0.397 55.358 54.840 0.202 0.000 0.799 482 L CB -0.187 42.035 42.059 0.272 0.000 0.925 482 L HN 0.241 nan 8.230 nan 0.000 0.446 483 L N -0.347 120.937 121.223 0.101 0.000 2.362 483 L HA -0.089 4.252 4.340 0.002 0.000 0.219 483 L C 0.787 177.706 176.870 0.082 0.000 1.134 483 L CA 0.497 55.373 54.840 0.060 0.000 0.807 483 L CB -0.398 41.664 42.059 0.004 0.000 0.927 483 L HN 0.284 nan 8.230 nan 0.000 0.447 484 N N 0.156 118.910 118.700 0.089 0.000 2.696 484 N HA 0.164 4.905 4.740 0.002 0.000 0.246 484 N C -1.706 173.847 175.510 0.072 0.000 1.057 484 N CA -2.287 50.806 53.050 0.072 0.000 0.867 484 N CB 1.231 39.737 38.487 0.031 0.000 1.141 484 N HN -0.204 nan 8.380 nan 0.000 0.517 485 P HA -0.241 nan 4.420 nan 0.000 0.216 485 P C 1.272 178.507 177.300 -0.108 0.000 1.154 485 P CA 1.081 64.284 63.100 0.172 0.000 0.865 485 P CB 0.595 32.512 31.700 0.362 0.000 0.789 486 R N 0.268 120.434 120.500 -0.558 0.000 2.091 486 R HA -0.148 4.193 4.340 0.002 0.000 0.238 486 R C 2.306 178.406 176.300 -0.333 0.000 1.136 486 R CA 1.416 56.907 56.100 -1.014 0.000 0.959 486 R CB -0.401 29.397 30.300 -0.837 0.000 0.856 486 R HN 0.042 nan 8.270 nan 0.000 0.437 487 E N -0.306 119.815 120.200 -0.132 0.000 2.268 487 E HA -0.116 4.235 4.350 0.002 0.000 0.195 487 E C 1.761 178.402 176.600 0.068 0.000 0.995 487 E CA 1.637 58.029 56.400 -0.015 0.000 0.836 487 E CB 0.074 29.776 29.700 0.003 0.000 0.763 487 E HN 0.580 nan 8.360 nan 0.000 0.491 488 T N -3.060 111.569 114.554 0.125 0.000 3.067 488 T HA -0.055 4.296 4.350 0.002 0.000 0.261 488 T C 0.490 175.343 174.700 0.254 0.000 1.110 488 T CA -0.239 61.965 62.100 0.174 0.000 1.113 488 T CB -0.172 68.788 68.868 0.155 0.000 0.917 488 T HN -0.065 nan 8.240 nan 0.000 0.499 489 W N 1.355 122.662 121.300 0.011 0.000 2.287 489 W HA 0.733 5.394 4.660 0.002 0.000 0.313 489 W C 1.448 178.001 176.519 0.055 0.000 1.267 489 W CA -0.893 56.493 57.345 0.069 0.000 1.201 489 W CB 0.758 30.298 29.460 0.134 0.000 1.196 489 W HN 0.174 nan 8.180 nan 0.000 0.536 490 A N 1.958 124.917 122.820 0.232 0.000 1.902 490 A HA -0.163 4.158 4.320 0.002 0.000 0.217 490 A C 0.861 178.561 177.584 0.194 0.000 1.181 490 A CA 1.481 53.613 52.037 0.159 0.000 0.623 490 A CB -0.442 18.613 19.000 0.093 0.000 0.818 490 A HN 0.498 nan 8.150 nan 0.000 0.443 491 D N -0.534 120.031 120.400 0.276 0.000 2.428 491 D HA 0.315 4.956 4.640 0.002 0.000 0.221 491 D C 0.588 177.092 176.300 0.339 0.000 1.123 491 D CA -0.132 54.032 54.000 0.273 0.000 0.869 491 D CB 0.810 41.771 40.800 0.269 0.000 1.032 491 D HN 0.252 nan 8.370 nan 0.000 0.506 492 K N 1.907 122.430 120.400 0.204 0.000 2.365 492 K HA 0.004 4.325 4.320 0.002 0.000 0.197 492 K C 1.288 177.962 176.600 0.122 0.000 1.042 492 K CA 0.399 56.768 56.287 0.136 0.000 0.987 492 K CB 0.699 33.234 32.500 0.059 0.000 0.779 492 K HN 0.345 nan 8.250 nan 0.000 0.484 493 E N 0.645 120.919 120.200 0.124 0.000 2.158 493 E HA -0.064 4.288 4.350 0.002 0.000 0.191 493 E C 1.946 178.606 176.600 0.101 0.000 0.982 493 E CA 0.712 57.169 56.400 0.095 0.000 0.823 493 E CB 0.052 29.802 29.700 0.083 0.000 0.766 493 E HN 0.265 nan 8.360 nan 0.000 0.468 494 A N 0.600 123.523 122.820 0.171 0.000 1.969 494 A HA -0.178 4.143 4.320 0.002 0.000 0.218 494 A C 2.068 179.684 177.584 0.052 0.000 1.169 494 A CA 1.074 53.235 52.037 0.208 0.000 0.635 494 A CB -0.649 18.583 19.000 0.386 0.000 0.810 494 A HN 0.327 nan 8.150 nan 0.000 0.445 495 Y N 1.165 121.285 120.300 -0.300 0.000 2.163 495 Y HA -0.204 4.347 4.550 0.002 0.000 0.288 495 Y C 1.811 177.437 175.900 -0.457 0.000 1.136 495 Y CA 1.967 59.482 58.100 -0.975 0.000 1.147 495 Y CB -0.237 37.548 38.460 -1.125 0.000 0.987 495 Y HN 0.323 nan 8.280 nan 0.000 0.509 496 D N 0.153 120.536 120.400 -0.029 0.000 2.133 496 D HA -0.223 4.418 4.640 0.002 0.000 0.195 496 D C 2.085 178.296 176.300 -0.149 0.000 0.997 496 D CA 1.774 55.746 54.000 -0.047 0.000 0.840 496 D CB -0.328 40.493 40.800 0.036 0.000 0.947 496 D HN 0.571 nan 8.370 nan 0.000 0.452 497 Q N -0.274 119.465 119.800 -0.101 0.000 2.079 497 Q HA -0.189 4.152 4.340 0.002 0.000 0.200 497 Q C 2.163 178.107 176.000 -0.093 0.000 0.974 497 Q CA 1.121 56.886 55.803 -0.062 0.000 0.840 497 Q CB -0.075 28.669 28.738 0.009 0.000 0.898 497 Q HN 0.182 nan 8.270 nan 0.000 0.430 498 Q N 0.473 120.180 119.800 -0.155 0.000 2.084 498 Q HA -0.139 4.203 4.340 0.002 0.000 0.202 498 Q C 1.870 177.759 176.000 -0.185 0.000 0.978 498 Q CA 1.761 57.508 55.803 -0.094 0.000 0.844 498 Q CB -0.308 28.383 28.738 -0.079 0.000 0.898 498 Q HN 0.388 nan 8.270 nan 0.000 0.426 499 A N 0.203 122.769 122.820 -0.424 0.000 1.933 499 A HA -0.193 4.129 4.320 0.002 0.000 0.218 499 A C 2.067 179.519 177.584 -0.220 0.000 1.175 499 A CA 1.564 53.416 52.037 -0.309 0.000 0.628 499 A CB -0.452 18.295 19.000 -0.422 0.000 0.814 499 A HN 0.356 nan 8.150 nan 0.000 0.444 500 R N -0.611 119.770 120.500 -0.198 0.000 2.092 500 R HA -0.102 4.239 4.340 0.002 0.000 0.231 500 R C 2.348 178.578 176.300 -0.117 0.000 1.119 500 R CA 1.540 57.541 56.100 -0.165 0.000 0.970 500 R CB -0.223 30.008 30.300 -0.115 0.000 0.864 500 R HN 0.619 nan 8.270 nan 0.000 0.440 501 K N 0.728 121.080 120.400 -0.079 0.000 2.026 501 K HA -0.175 4.147 4.320 0.002 0.000 0.208 501 K C 1.998 178.563 176.600 -0.059 0.000 1.048 501 K CA 1.224 57.491 56.287 -0.034 0.000 0.929 501 K CB -0.117 32.398 32.500 0.025 0.000 0.713 501 K HN 0.025 nan 8.250 nan 0.000 0.439 502 L N 1.011 122.174 121.223 -0.100 0.000 2.093 502 L HA -0.049 4.292 4.340 0.002 0.000 0.208 502 L C 2.183 179.137 176.870 0.139 0.000 1.085 502 L CA 1.969 56.768 54.840 -0.069 0.000 0.755 502 L CB -0.694 41.355 42.059 -0.016 0.000 0.904 502 L HN 0.252 nan 8.230 nan 0.000 0.435 503 A N -0.625 122.160 122.820 -0.057 0.000 1.902 503 A HA -0.241 4.080 4.320 0.002 0.000 0.217 503 A C 2.516 180.100 177.584 -0.001 0.000 1.181 503 A CA 1.794 53.725 52.037 -0.177 0.000 0.623 503 A CB -0.578 18.142 19.000 -0.467 0.000 0.818 503 A HN 0.462 nan 8.150 nan 0.000 0.443 504 R N -0.648 119.839 120.500 -0.021 0.000 2.081 504 R HA -0.033 4.309 4.340 0.002 0.000 0.235 504 R C 2.039 178.365 176.300 0.042 0.000 1.131 504 R CA 1.411 57.512 56.100 0.002 0.000 0.960 504 R CB -0.391 29.903 30.300 -0.009 0.000 0.856 504 R HN 0.557 nan 8.270 nan 0.000 0.436 505 L N -0.647 120.616 121.223 0.067 0.000 2.083 505 L HA -0.191 4.151 4.340 0.002 0.000 0.209 505 L C 2.068 178.916 176.870 -0.037 0.000 1.083 505 L CA 1.209 56.093 54.840 0.072 0.000 0.752 505 L CB -0.373 41.767 42.059 0.134 0.000 0.899 505 L HN 0.174 nan 8.230 nan 0.000 0.433 506 F N 0.284 120.238 119.950 0.007 0.000 2.113 506 F HA -0.227 4.301 4.527 0.002 0.000 0.297 506 F C 2.768 178.542 175.800 -0.044 0.000 1.103 506 F CA 1.491 59.469 58.000 -0.037 0.000 1.248 506 F CB -0.278 38.825 39.000 0.173 0.000 0.999 506 F HN 0.033 nan 8.300 nan 0.000 0.475 507 Q N -0.213 119.707 119.800 0.198 0.000 2.084 507 Q HA -0.215 4.126 4.340 0.002 0.000 0.202 507 Q C 2.093 178.155 176.000 0.104 0.000 0.978 507 Q CA 1.758 57.656 55.803 0.159 0.000 0.844 507 Q CB -0.240 28.540 28.738 0.069 0.000 0.898 507 Q HN 0.495 nan 8.270 nan 0.000 0.426 508 E N 0.457 120.666 120.200 0.014 0.000 2.047 508 E HA -0.196 4.155 4.350 0.002 0.000 0.191 508 E C 1.768 178.321 176.600 -0.078 0.000 0.987 508 E CA 1.145 57.532 56.400 -0.022 0.000 0.799 508 E CB -0.093 29.592 29.700 -0.025 0.000 0.752 508 E HN 0.272 nan 8.360 nan 0.000 0.449 509 N N 0.328 118.896 118.700 -0.220 0.000 2.166 509 N HA -0.201 4.540 4.740 0.002 0.000 0.186 509 N C 1.548 176.998 175.510 -0.100 0.000 1.019 509 N CA 0.866 53.725 53.050 -0.319 0.000 0.856 509 N CB -0.223 37.653 38.487 -1.019 0.000 0.993 509 N HN 0.053 nan 8.380 nan 0.000 0.426 510 F N 1.274 121.124 119.950 -0.167 0.000 2.293 510 F HA 0.014 4.543 4.527 0.002 0.000 0.300 510 F C 2.156 177.966 175.800 0.017 0.000 1.086 510 F CA 1.067 59.051 58.000 -0.026 0.000 1.375 510 F CB -0.264 38.730 39.000 -0.011 0.000 1.045 510 F HN 0.185 nan 8.300 nan 0.000 0.516 511 Q N -0.007 119.770 119.800 -0.037 0.000 2.297 511 Q HA -0.225 4.116 4.340 0.002 0.000 0.208 511 Q C 1.854 177.692 176.000 -0.270 0.000 0.981 511 Q CA 1.459 57.194 55.803 -0.113 0.000 0.876 511 Q CB -0.114 28.593 28.738 -0.051 0.000 0.921 511 Q HN 0.452 nan 8.270 nan 0.000 0.446 512 K N -0.713 119.444 120.400 -0.405 0.000 2.288 512 K HA -0.107 4.215 4.320 0.002 0.000 0.201 512 K C 0.552 176.626 176.600 -0.877 0.000 1.048 512 K CA 0.917 56.809 56.287 -0.658 0.000 0.956 512 K CB 0.298 32.236 32.500 -0.937 0.000 0.746 512 K HN 0.312 nan 8.250 nan 0.000 0.461 513 Y N -1.444 118.567 120.300 -0.482 0.000 2.527 513 Y HA 0.330 4.882 4.550 0.002 0.000 0.247 513 Y C 1.821 177.340 175.900 -0.635 0.000 1.138 513 Y CA -0.317 57.459 58.100 -0.540 0.000 1.228 513 Y CB 0.188 38.291 38.460 -0.596 0.000 1.252 513 Y HN -0.064 nan 8.280 nan 0.000 0.531 514 A N 0.680 123.146 122.820 -0.589 0.000 1.908 514 A HA -0.237 4.084 4.320 0.002 0.000 0.218 514 A C 2.393 179.915 177.584 -0.104 0.000 1.181 514 A CA 2.332 54.181 52.037 -0.313 0.000 0.627 514 A CB -0.958 17.992 19.000 -0.083 0.000 0.818 514 A HN 0.449 nan 8.150 nan 0.000 0.445 515 S N -0.440 115.189 115.700 -0.118 0.000 2.399 515 S HA 0.010 4.481 4.470 0.002 0.000 0.231 515 S C 1.867 176.421 174.600 -0.076 0.000 1.022 515 S CA 1.280 59.435 58.200 -0.076 0.000 0.983 515 S CB -1.057 62.094 63.200 -0.082 0.000 0.803 515 S HN 0.741 nan 8.310 nan 0.000 0.480 516 G N 1.172 109.912 108.800 -0.100 0.000 2.776 516 G HA2 0.351 4.312 3.960 0.002 0.000 0.209 516 G HA3 0.351 4.312 3.960 0.002 0.000 0.209 516 G C 0.348 175.219 174.900 -0.049 0.000 1.145 516 G CA 0.656 45.699 45.100 -0.095 0.000 0.791 516 G HN 0.940 nan 8.290 nan 0.000 0.530 517 V N -4.336 115.571 119.914 -0.011 0.000 3.159 517 V HA 0.863 4.985 4.120 0.002 0.000 0.308 517 V C 0.089 176.217 176.094 0.056 0.000 1.190 517 V CA -1.469 60.853 62.300 0.038 0.000 1.037 517 V CB 1.030 32.917 31.823 0.106 0.000 1.060 517 V HN 0.312 nan 8.190 nan 0.000 0.437 518 A N 1.431 124.284 122.820 0.055 0.000 2.531 518 A HA 0.295 4.616 4.320 0.002 0.000 0.236 518 A C 1.316 178.949 177.584 0.081 0.000 1.062 518 A CA 0.498 52.564 52.037 0.048 0.000 0.760 518 A CB -0.061 18.958 19.000 0.030 0.000 0.995 518 A HN 1.213 nan 8.150 nan 0.000 0.501 519 K N 1.463 121.900 120.400 0.062 0.000 2.286 519 K HA -0.218 4.103 4.320 0.002 0.000 0.203 519 K C 0.951 177.590 176.600 0.064 0.000 1.045 519 K CA 1.993 58.324 56.287 0.073 0.000 0.935 519 K CB -0.128 32.396 32.500 0.041 0.000 0.737 519 K HN 0.667 nan 8.250 nan 0.000 0.460 520 E N 1.138 121.364 120.200 0.044 0.000 2.160 520 E HA -0.128 4.223 4.350 0.002 0.000 0.195 520 E C 1.930 178.549 176.600 0.031 0.000 0.991 520 E CA 1.155 57.568 56.400 0.022 0.000 0.810 520 E CB -0.153 29.555 29.700 0.013 0.000 0.742 520 E HN 0.177 nan 8.360 nan 0.000 0.466 521 V N 0.742 120.711 119.914 0.091 0.000 2.244 521 V HA -0.273 3.849 4.120 0.002 0.000 0.244 521 V C 2.263 178.388 176.094 0.052 0.000 1.042 521 V CA 1.811 64.191 62.300 0.133 0.000 1.006 521 V CB -1.016 30.971 31.823 0.274 0.000 0.641 521 V HN 0.367 nan 8.190 nan 0.000 0.446 522 A N -0.280 122.631 122.820 0.151 0.000 1.917 522 A HA -0.310 4.011 4.320 0.002 0.000 0.219 522 A C 2.121 179.603 177.584 -0.170 0.000 1.182 522 A CA 2.263 54.312 52.037 0.020 0.000 0.633 522 A CB -0.609 18.593 19.000 0.337 0.000 0.819 522 A HN 0.663 nan 8.150 nan 0.000 0.448 523 E N -0.680 119.465 120.200 -0.093 0.000 2.347 523 E HA 0.042 4.394 4.350 0.002 0.000 0.196 523 E C 1.898 178.370 176.600 -0.215 0.000 1.008 523 E CA 0.548 56.869 56.400 -0.131 0.000 0.852 523 E CB -0.170 29.488 29.700 -0.069 0.000 0.783 523 E HN 0.650 nan 8.360 nan 0.000 0.505 524 A N 1.211 123.878 122.820 -0.255 0.000 2.208 524 A HA 0.159 4.480 4.320 0.002 0.000 0.209 524 A C 1.388 178.625 177.584 -0.578 0.000 1.161 524 A CA 0.529 52.399 52.037 -0.279 0.000 0.782 524 A CB -0.238 18.678 19.000 -0.140 0.000 0.816 524 A HN 0.240 nan 8.150 nan 0.000 0.477 525 G N 0.318 108.517 108.800 -1.002 0.000 2.570 525 G HA2 0.412 4.374 3.960 0.002 0.000 0.276 525 G HA3 0.412 4.374 3.960 0.002 0.000 0.276 525 G C -2.388 172.070 174.900 -0.736 0.000 1.346 525 G CA -0.915 43.229 45.100 -1.593 0.000 1.034 525 G HN 0.238 nan 8.290 nan 0.000 0.512 526 P HA 0.218 nan 4.420 nan 0.000 0.274 526 P C 0.274 177.338 177.300 -0.394 0.000 1.237 526 P CA -0.590 62.208 63.100 -0.503 0.000 0.793 526 P CB 0.632 31.917 31.700 -0.691 0.000 0.977 527 R N 0.000 120.278 120.500 -0.369 0.000 2.786 527 R HA 0.000 4.341 4.340 0.002 0.000 0.208 527 R CA 0.000 55.944 56.100 -0.259 0.000 0.921 527 R CB 0.000 30.148 30.300 -0.253 0.000 0.687 527 R HN 0.000 nan 8.270 nan 0.000 0.535