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 3drd_1_B DATA FIRST_RESID 2 DATA SEQUENCE THDLIEKSKK HLWLPFTQMK DYDENPLIIE SGTGIKVKDI NGKEYYDGFS DATA SEQUENCE SVWLNVHGHR KKELDDAIKK QLGKIAHSTL LGMTNVPATQ LAETLIDISP DATA SEQUENCE KKLTRVFYSD SGAEAMEIAL KMAFQYWKNI GKPEKQKFIA MKXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XSYKAPIPYV YRSESGDPDE CRDQCLRELA DATA SEQUENCE QLLEEHHEEI AALSIESMVQ GASGMIVMPE GYLAGVRELC TTYDVLMIVD DATA SEQUENCE EVATGFGRTG KMFACEHENV QPDLMAAGKG ITGGYLPIAV TFATEDIYKA DATA SEQUENCE FYDDYENLKT FFHGHSYTGN QLGCAVALEN LALFESENIV EQVAEKSKKL DATA SEQUENCE HFLLQDLHAL PHVGDIRQLG FMCGAELVRS KETKEPYPAD RRIGYKVSLK DATA SEQUENCE MRELGMLTRP LGDVIAFLPP LASTAEELSE MVAIMKQAIH EVTSLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.740 174.700 0.067 0.000 1.109 2 T CA 0.000 62.135 62.100 0.058 0.000 1.349 2 T CB 0.000 68.911 68.868 0.072 0.000 0.612 3 H N 0.319 119.400 119.070 0.018 0.000 2.501 3 H HA 0.357 4.909 4.556 -0.006 0.000 0.281 3 H C 1.433 176.772 175.328 0.018 0.000 0.988 3 H CA 0.735 56.792 56.048 0.015 0.000 1.232 3 H CB 0.621 30.389 29.762 0.009 0.000 1.455 3 H HN 0.445 nan 8.280 nan 0.000 0.501 4 D N 1.159 121.670 120.400 0.186 0.000 2.149 4 D HA -0.183 4.454 4.640 -0.005 0.000 0.198 4 D C 2.139 178.497 176.300 0.096 0.000 0.990 4 D CA 0.718 54.786 54.000 0.113 0.000 0.839 4 D CB -0.269 40.578 40.800 0.078 0.000 0.948 4 D HN 0.387 nan 8.370 nan 0.000 0.460 5 L N 0.660 121.936 121.223 0.088 0.000 2.137 5 L HA -0.204 4.133 4.340 -0.005 0.000 0.213 5 L C 2.472 179.395 176.870 0.089 0.000 1.085 5 L CA 0.785 55.675 54.840 0.083 0.000 0.760 5 L CB -0.224 41.876 42.059 0.068 0.000 0.893 5 L HN 0.052 nan 8.230 nan 0.000 0.434 6 I N -0.875 119.741 120.570 0.078 0.000 2.252 6 I HA -0.281 3.886 4.170 -0.005 0.000 0.245 6 I C 2.372 178.536 176.117 0.078 0.000 1.102 6 I CA 1.224 62.566 61.300 0.069 0.000 1.385 6 I CB -0.165 37.851 38.000 0.027 0.000 1.064 6 I HN 0.218 nan 8.210 nan 0.000 0.414 7 E N 0.880 121.120 120.200 0.066 0.000 2.158 7 E HA -0.110 4.237 4.350 -0.005 0.000 0.191 7 E C 2.123 178.730 176.600 0.012 0.000 0.982 7 E CA 0.698 57.121 56.400 0.038 0.000 0.823 7 E CB 0.177 29.895 29.700 0.029 0.000 0.766 7 E HN 0.176 nan 8.360 nan 0.000 0.468 8 K N 0.161 120.589 120.400 0.046 0.000 2.032 8 K HA -0.150 4.167 4.320 -0.005 0.000 0.209 8 K C 2.326 178.954 176.600 0.046 0.000 1.048 8 K CA 1.561 57.886 56.287 0.064 0.000 0.927 8 K CB -0.655 31.947 32.500 0.170 0.000 0.712 8 K HN 0.228 nan 8.250 nan 0.000 0.441 9 S N 1.474 117.236 115.700 0.102 0.000 2.383 9 S HA -0.150 4.317 4.470 -0.005 0.000 0.229 9 S C 1.797 176.450 174.600 0.089 0.000 1.030 9 S CA 1.228 59.497 58.200 0.115 0.000 1.002 9 S CB -0.189 63.128 63.200 0.195 0.000 0.829 9 S HN 0.282 nan 8.310 nan 0.000 0.467 10 K N 0.867 121.338 120.400 0.118 0.000 2.365 10 K HA 0.084 4.400 4.320 -0.005 0.000 0.199 10 K C 2.224 178.791 176.600 -0.056 0.000 1.045 10 K CA 0.947 57.289 56.287 0.091 0.000 0.962 10 K CB -0.065 32.488 32.500 0.089 0.000 0.759 10 K HN 0.469 nan 8.250 nan 0.000 0.469 11 K N -0.096 120.192 120.400 -0.187 0.000 2.276 11 K HA -0.011 4.306 4.320 -0.005 0.000 0.198 11 K C 1.336 177.692 176.600 -0.407 0.000 1.052 11 K CA 0.573 56.636 56.287 -0.373 0.000 0.984 11 K CB 0.401 32.550 32.500 -0.585 0.000 0.836 11 K HN 0.183 nan 8.250 nan 0.000 0.490 12 H N -0.450 118.629 119.070 0.015 0.000 2.695 12 H HA 0.197 4.751 4.556 -0.005 0.000 0.267 12 H C 0.522 175.865 175.328 0.025 0.000 0.973 12 H CA -0.048 56.010 56.048 0.017 0.000 1.223 12 H CB 0.396 30.168 29.762 0.016 0.000 1.442 12 H HN 0.024 nan 8.280 nan 0.000 0.478 13 L N 0.370 121.648 121.223 0.092 0.000 2.439 13 L HA 0.127 4.463 4.340 -0.005 0.000 0.261 13 L C -0.376 176.563 176.870 0.115 0.000 1.153 13 L CA -0.354 54.522 54.840 0.059 0.000 0.808 13 L CB 0.999 43.025 42.059 -0.056 0.000 1.126 13 L HN 0.144 nan 8.230 nan 0.000 0.460 14 W N 3.623 124.863 121.300 -0.101 0.000 2.728 14 W HA 0.490 5.146 4.660 -0.006 0.000 0.324 14 W C -1.844 174.603 176.519 -0.120 0.000 1.012 14 W CA -1.245 56.039 57.345 -0.102 0.000 1.279 14 W CB 0.610 30.027 29.460 -0.071 0.000 1.289 14 W HN 0.212 nan 8.180 nan 0.000 0.418 15 L N 8.084 129.455 121.223 0.247 0.000 2.357 15 L HA 0.515 4.852 4.340 -0.005 0.000 0.273 15 L C -1.355 175.537 176.870 0.037 0.000 1.080 15 L CA -1.859 53.010 54.840 0.048 0.000 0.803 15 L CB 0.903 42.932 42.059 -0.050 0.000 1.174 15 L HN 0.218 nan 8.230 nan 0.000 0.443 16 P HA 0.086 nan 4.420 nan 0.000 0.275 16 P C -0.226 177.108 177.300 0.055 0.000 1.228 16 P CA -0.290 62.754 63.100 -0.093 0.000 0.786 16 P CB 0.430 32.099 31.700 -0.051 0.000 0.927 17 F N -1.381 118.561 119.950 -0.013 0.000 2.978 17 F HA -0.216 4.309 4.527 -0.004 0.000 0.248 17 F C 0.805 176.624 175.800 0.032 0.000 0.994 17 F CA 1.838 59.843 58.000 0.008 0.000 0.849 17 F CB -2.339 36.656 39.000 -0.009 0.000 0.737 17 F HN 0.456 nan 8.300 nan 0.000 0.800 18 T N -1.375 113.272 114.554 0.155 0.000 2.991 18 T HA 0.497 4.844 4.350 -0.005 0.000 0.303 18 T C -0.831 173.933 174.700 0.106 0.000 1.015 18 T CA -0.912 61.266 62.100 0.130 0.000 1.007 18 T CB 1.709 70.659 68.868 0.137 0.000 1.034 18 T HN 0.135 nan 8.240 nan 0.000 0.446 19 Q N 4.683 124.516 119.800 0.054 0.000 2.262 19 Q HA 0.247 4.583 4.340 -0.005 0.000 0.272 19 Q C 0.998 177.022 176.000 0.040 0.000 1.076 19 Q CA -0.130 55.687 55.803 0.024 0.000 0.905 19 Q CB 0.604 29.325 28.738 -0.029 0.000 1.182 19 Q HN 0.729 nan 8.270 nan 0.000 0.390 20 M N 3.352 122.963 119.600 0.018 0.000 2.394 20 M HA -0.086 4.391 4.480 -0.005 0.000 0.264 20 M C 1.310 177.649 176.300 0.066 0.000 1.073 20 M CA 1.281 56.605 55.300 0.041 0.000 1.111 20 M CB -0.567 31.986 32.600 -0.079 0.000 1.401 20 M HN 0.729 nan 8.290 nan 0.000 0.448 21 K N 0.485 120.891 120.400 0.010 0.000 2.097 21 K HA -0.176 4.141 4.320 -0.005 0.000 0.206 21 K C 1.322 177.938 176.600 0.027 0.000 1.049 21 K CA 1.357 57.647 56.287 0.006 0.000 0.933 21 K CB 0.143 32.631 32.500 -0.020 0.000 0.717 21 K HN 0.172 nan 8.250 nan 0.000 0.442 22 D N -0.352 120.064 120.400 0.025 0.000 2.117 22 D HA -0.196 4.440 4.640 -0.005 0.000 0.197 22 D C 1.656 178.024 176.300 0.112 0.000 0.987 22 D CA 1.060 55.087 54.000 0.045 0.000 0.829 22 D CB -0.295 40.464 40.800 -0.068 0.000 0.961 22 D HN 0.301 nan 8.370 nan 0.000 0.460 23 Y N 1.855 122.176 120.300 0.035 0.000 2.200 23 Y HA -0.175 4.372 4.550 -0.004 0.000 0.290 23 Y C 1.620 177.538 175.900 0.031 0.000 1.137 23 Y CA 1.562 59.691 58.100 0.048 0.000 1.163 23 Y CB -0.058 38.426 38.460 0.039 0.000 0.988 23 Y HN -0.183 nan 8.280 nan 0.000 0.518 24 D N 0.109 120.534 120.400 0.043 0.000 2.178 24 D HA -0.166 4.471 4.640 -0.005 0.000 0.201 24 D C 1.913 178.141 176.300 -0.120 0.000 0.980 24 D CA 1.558 55.531 54.000 -0.045 0.000 0.842 24 D CB -0.190 40.632 40.800 0.035 0.000 0.948 24 D HN 0.462 nan 8.370 nan 0.000 0.472 25 E N -0.028 120.129 120.200 -0.072 0.000 2.158 25 E HA 0.015 4.361 4.350 -0.005 0.000 0.191 25 E C 0.023 176.573 176.600 -0.083 0.000 0.982 25 E CA 0.596 56.965 56.400 -0.051 0.000 0.823 25 E CB 0.300 30.001 29.700 0.002 0.000 0.766 25 E HN 0.031 nan 8.360 nan 0.000 0.468 26 N N 1.154 119.777 118.700 -0.128 0.000 2.733 26 N HA 0.175 4.912 4.740 -0.005 0.000 0.271 26 N C -2.766 172.563 175.510 -0.302 0.000 1.720 26 N CA -0.963 51.999 53.050 -0.146 0.000 0.803 26 N CB 1.587 40.041 38.487 -0.054 0.000 1.208 26 N HN 0.109 nan 8.380 nan 0.000 0.498 27 P HA 0.137 nan 4.420 nan 0.000 0.271 27 P C -0.480 176.658 177.300 -0.271 0.000 1.216 27 P CA -0.436 62.205 63.100 -0.764 0.000 0.776 27 P CB 1.337 32.654 31.700 -0.639 0.000 0.881 28 L N 4.137 125.307 121.223 -0.087 0.000 2.439 28 L HA 0.529 4.866 4.340 -0.005 0.000 0.270 28 L C -1.166 175.766 176.870 0.104 0.000 0.972 28 L CA -0.540 54.301 54.840 0.001 0.000 0.836 28 L CB 1.269 43.295 42.059 -0.055 0.000 1.255 28 L HN 0.241 nan 8.230 nan 0.000 0.404 29 I N 6.470 127.081 120.570 0.069 0.000 2.448 29 I HA 0.381 4.548 4.170 -0.005 0.000 0.281 29 I C -0.560 175.586 176.117 0.048 0.000 1.027 29 I CA -0.611 60.737 61.300 0.080 0.000 1.111 29 I CB 1.561 39.615 38.000 0.089 0.000 1.236 29 I HN 0.389 nan 8.210 nan 0.000 0.452 30 I N 5.131 125.720 120.570 0.032 0.000 2.474 30 I HA 0.124 4.291 4.170 -0.005 0.000 0.287 30 I C 1.083 177.203 176.117 0.006 0.000 1.048 30 I CA 0.463 61.774 61.300 0.018 0.000 1.383 30 I CB 1.399 39.395 38.000 -0.006 0.000 1.412 30 I HN 0.779 nan 8.210 nan 0.000 0.531 31 E N 3.899 124.101 120.200 0.003 0.000 2.364 31 E HA 0.046 4.393 4.350 -0.005 0.000 0.203 31 E C 0.165 176.749 176.600 -0.027 0.000 0.888 31 E CA 0.114 56.510 56.400 -0.007 0.000 0.989 31 E CB 0.689 30.391 29.700 0.004 0.000 0.985 31 E HN 0.756 nan 8.360 nan 0.000 0.499 32 S N -1.559 114.116 115.700 -0.041 0.000 2.643 32 S HA 0.779 5.246 4.470 -0.005 0.000 0.270 32 S C -0.384 174.154 174.600 -0.104 0.000 1.166 32 S CA -0.497 57.667 58.200 -0.060 0.000 0.815 32 S CB 1.517 64.699 63.200 -0.030 0.000 1.139 32 S HN 0.177 nan 8.310 nan 0.000 0.472 33 G N -0.026 108.708 108.800 -0.110 0.000 2.718 33 G HA2 0.730 4.687 3.960 -0.005 0.000 0.295 33 G HA3 0.730 4.687 3.960 -0.005 0.000 0.295 33 G C -0.992 173.925 174.900 0.028 0.000 1.421 33 G CA -0.143 44.876 45.100 -0.136 0.000 0.902 33 G HN 1.675 nan 8.290 nan 0.000 0.501 34 T N -1.511 113.094 114.554 0.085 0.000 3.237 34 T HA 0.698 5.045 4.350 -0.005 0.000 0.319 34 T C 0.797 175.581 174.700 0.140 0.000 1.037 34 T CA 0.802 62.969 62.100 0.113 0.000 1.048 34 T CB 1.134 70.035 68.868 0.056 0.000 1.081 34 T HN 2.630 nan 8.240 nan 0.000 0.455 35 G N 3.616 112.512 108.800 0.160 0.000 2.566 35 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.280 35 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.280 35 G C 0.773 175.797 174.900 0.208 0.000 1.225 35 G CA 0.474 45.664 45.100 0.150 0.000 0.966 35 G HN 2.037 nan 8.290 nan 0.000 0.560 36 I N -1.181 119.502 120.570 0.187 0.000 3.749 36 I HA 0.499 4.665 4.170 -0.005 0.000 0.314 36 I C 0.500 176.768 176.117 0.252 0.000 1.278 36 I CA 0.176 61.617 61.300 0.235 0.000 1.158 36 I CB -0.351 37.788 38.000 0.232 0.000 1.018 36 I HN 0.220 nan 8.210 nan 0.000 0.435 37 K N 1.622 122.131 120.400 0.182 0.000 2.259 37 K HA 0.664 4.981 4.320 -0.005 0.000 0.249 37 K C -0.587 176.062 176.600 0.081 0.000 0.942 37 K CA -0.868 55.470 56.287 0.084 0.000 0.816 37 K CB 3.131 35.575 32.500 -0.093 0.000 1.155 37 K HN 0.143 nan 8.250 nan 0.000 0.428 38 V N -1.361 118.597 119.914 0.073 0.000 2.919 38 V HA 0.612 4.729 4.120 -0.005 0.000 0.316 38 V C -0.736 175.418 176.094 0.100 0.000 1.077 38 V CA -0.933 61.370 62.300 0.006 0.000 0.977 38 V CB 1.727 33.532 31.823 -0.030 0.000 1.039 38 V HN 0.735 nan 8.190 nan 0.000 0.441 39 K N 1.556 121.993 120.400 0.060 0.000 2.397 39 K HA 0.467 4.783 4.320 -0.005 0.000 0.253 39 K C -0.975 175.688 176.600 0.105 0.000 0.932 39 K CA -0.513 55.819 56.287 0.075 0.000 0.795 39 K CB 1.793 34.294 32.500 0.001 0.000 1.159 39 K HN 1.069 nan 8.250 nan 0.000 0.424 40 D N 2.954 123.461 120.400 0.178 0.000 2.447 40 D HA 0.013 4.650 4.640 -0.005 0.000 0.265 40 D C 1.401 177.736 176.300 0.059 0.000 1.250 40 D CA -0.368 53.713 54.000 0.136 0.000 1.046 40 D CB 0.294 41.220 40.800 0.210 0.000 1.095 40 D HN 0.589 nan 8.370 nan 0.000 0.555 41 I N -3.364 117.230 120.570 0.040 0.000 3.176 41 I HA 0.008 4.174 4.170 -0.005 0.000 0.275 41 I C 0.397 176.512 176.117 -0.003 0.000 1.298 41 I CA 0.594 61.903 61.300 0.015 0.000 1.445 41 I CB -0.827 37.181 38.000 0.013 0.000 1.075 41 I HN 0.159 nan 8.210 nan 0.000 0.482 42 N N 0.962 119.660 118.700 -0.004 0.000 2.236 42 N HA 0.282 5.019 4.740 -0.005 0.000 0.196 42 N C 1.233 176.727 175.510 -0.027 0.000 1.114 42 N CA 0.579 53.613 53.050 -0.027 0.000 0.859 42 N CB 0.981 39.442 38.487 -0.043 0.000 0.982 42 N HN 0.545 nan 8.380 nan 0.000 0.493 43 G N 1.272 110.060 108.800 -0.019 0.000 2.194 43 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.236 43 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.236 43 G C 0.117 174.973 174.900 -0.074 0.000 0.987 43 G CA -0.261 44.817 45.100 -0.036 0.000 0.635 43 G HN 0.326 nan 8.290 nan 0.000 0.520 44 K N 1.301 121.645 120.400 -0.095 0.000 2.401 44 K HA 0.389 4.706 4.320 -0.005 0.000 0.278 44 K C 0.101 176.485 176.600 -0.359 0.000 1.018 44 K CA 0.038 56.184 56.287 -0.237 0.000 0.981 44 K CB 0.266 32.609 32.500 -0.262 0.000 0.933 44 K HN 0.387 nan 8.250 nan 0.000 0.477 45 E N 2.699 122.636 120.200 -0.439 0.000 2.214 45 E HA 0.237 4.584 4.350 -0.005 0.000 0.274 45 E C -1.352 174.896 176.600 -0.588 0.000 0.977 45 E CA -0.738 55.439 56.400 -0.372 0.000 0.827 45 E CB 1.125 30.687 29.700 -0.230 0.000 1.130 45 E HN 0.418 nan 8.360 nan 0.000 0.394 46 Y N 0.407 120.661 120.300 -0.077 0.000 2.442 46 Y HA 0.256 4.803 4.550 -0.005 0.000 0.344 46 Y C -0.711 175.167 175.900 -0.037 0.000 0.976 46 Y CA -1.016 57.065 58.100 -0.032 0.000 1.040 46 Y CB 1.022 39.485 38.460 0.006 0.000 1.228 46 Y HN 0.458 nan 8.280 nan 0.000 0.451 47 Y N 1.398 121.806 120.300 0.179 0.000 2.526 47 Y HA 0.020 4.567 4.550 -0.005 0.000 0.330 47 Y C 0.663 176.678 175.900 0.192 0.000 1.156 47 Y CA 0.001 58.200 58.100 0.165 0.000 1.419 47 Y CB 0.422 38.962 38.460 0.132 0.000 1.250 47 Y HN 0.529 nan 8.280 nan 0.000 0.540 48 D N 3.183 123.812 120.400 0.381 0.000 2.508 48 D HA 0.087 4.724 4.640 -0.005 0.000 0.224 48 D C 1.121 177.656 176.300 0.392 0.000 1.171 48 D CA 0.150 54.385 54.000 0.392 0.000 1.006 48 D CB 0.201 41.272 40.800 0.452 0.000 1.073 48 D HN 0.843 nan 8.370 nan 0.000 0.513 49 G N 1.896 110.884 108.800 0.313 0.000 2.650 49 G HA2 -0.118 3.839 3.960 -0.005 0.000 0.214 49 G HA3 -0.118 3.839 3.960 -0.005 0.000 0.214 49 G C 1.023 176.155 174.900 0.386 0.000 1.136 49 G CA -0.051 45.252 45.100 0.339 0.000 0.789 49 G HN 0.596 nan 8.290 nan 0.000 0.536 50 F N -1.671 118.412 119.950 0.222 0.000 2.683 50 F HA 0.464 4.988 4.527 -0.005 0.000 0.306 50 F C 0.753 176.720 175.800 0.279 0.000 1.102 50 F CA -0.290 57.879 58.000 0.282 0.000 1.244 50 F CB 0.213 39.413 39.000 0.334 0.000 1.029 50 F HN -0.015 nan 8.300 nan 0.000 0.545 51 S N 1.075 117.061 115.700 0.477 0.000 3.614 51 S HA -0.259 4.208 4.470 -0.005 0.000 0.360 51 S C 0.630 175.250 174.600 0.034 0.000 1.023 51 S CA 0.857 59.194 58.200 0.229 0.000 1.114 51 S CB -2.145 61.165 63.200 0.183 0.000 0.907 51 S HN 0.736 nan 8.310 nan 0.000 0.470 52 S N -1.710 113.948 115.700 -0.071 0.000 3.614 52 S HA -0.194 4.273 4.470 -0.005 0.000 0.360 52 S C 0.439 174.630 174.600 -0.682 0.000 1.023 52 S CA 0.485 58.466 58.200 -0.366 0.000 1.114 52 S CB -1.454 61.738 63.200 -0.014 0.000 0.907 52 S HN 1.813 nan 8.310 nan 0.000 0.470 53 V N -1.010 118.179 119.914 -1.207 0.000 6.358 53 V HA -0.257 3.860 4.120 -0.005 0.000 0.310 53 V C 0.767 176.521 176.094 -0.567 0.000 0.525 53 V CA 1.210 62.852 62.300 -1.097 0.000 0.682 53 V CB -1.982 29.230 31.823 -1.017 0.000 0.430 53 V HN 1.218 nan 8.190 nan 0.000 0.720 54 W N -0.699 120.513 121.300 -0.147 0.000 4.435 54 W HA -0.257 4.401 4.660 -0.004 0.000 0.351 54 W C 0.701 177.214 176.519 -0.010 0.000 1.319 54 W CA 1.003 58.327 57.345 -0.035 0.000 0.791 54 W CB -2.327 27.127 29.460 -0.010 0.000 2.419 54 W HN 0.829 nan 8.180 nan 0.000 1.406 55 L N -3.435 117.858 121.223 0.117 0.000 2.854 55 L HA 0.388 4.725 4.340 -0.005 0.000 0.249 55 L C 0.716 177.621 176.870 0.059 0.000 1.091 55 L CA 0.527 55.415 54.840 0.081 0.000 0.935 55 L CB -0.522 41.553 42.059 0.026 0.000 1.367 55 L HN -0.034 nan 8.230 nan 0.000 0.524 56 N N 1.135 119.860 118.700 0.042 0.000 2.420 56 N HA 0.163 4.900 4.740 -0.005 0.000 0.262 56 N C 0.488 175.992 175.510 -0.010 0.000 1.144 56 N CA 0.222 53.274 53.050 0.004 0.000 0.952 56 N CB 1.924 40.373 38.487 -0.064 0.000 1.081 56 N HN 0.083 nan 8.380 nan 0.000 0.480 57 V N 3.580 123.453 119.914 -0.068 0.000 2.484 57 V HA -0.004 4.112 4.120 -0.005 0.000 0.236 57 V C 1.342 177.261 176.094 -0.291 0.000 1.062 57 V CA 0.861 63.028 62.300 -0.221 0.000 1.081 57 V CB -0.468 31.119 31.823 -0.393 0.000 0.751 57 V HN 0.720 nan 8.190 nan 0.000 0.484 58 H N 0.436 119.493 119.070 -0.022 0.000 2.529 58 H HA 0.461 5.013 4.556 -0.006 0.000 0.277 58 H C 1.153 176.479 175.328 -0.004 0.000 1.004 58 H CA 0.893 56.921 56.048 -0.033 0.000 1.167 58 H CB 0.174 29.903 29.762 -0.055 0.000 1.445 58 H HN 0.524 nan 8.280 nan 0.000 0.554 59 G N 0.780 109.605 108.800 0.041 0.000 2.698 59 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.225 59 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.225 59 G C -1.071 173.785 174.900 -0.073 0.000 1.345 59 G CA -0.753 44.333 45.100 -0.023 0.000 0.871 59 G HN 0.523 nan 8.290 nan 0.000 0.540 60 H N -0.192 118.979 119.070 0.170 0.000 2.483 60 H HA 0.714 5.267 4.556 -0.006 0.000 0.338 60 H C 0.966 176.389 175.328 0.158 0.000 1.152 60 H CA 0.000 56.141 56.048 0.154 0.000 1.264 60 H CB 0.914 30.723 29.762 0.079 0.000 1.510 60 H HN 0.778 nan 8.280 nan 0.000 0.530 61 R N 0.429 121.108 120.500 0.297 0.000 3.188 61 R HA -0.209 4.128 4.340 -0.005 0.000 0.247 61 R C -0.679 175.744 176.300 0.206 0.000 0.918 61 R CA 0.164 56.404 56.100 0.233 0.000 0.629 61 R CB -0.983 29.403 30.300 0.143 0.000 1.087 61 R HN 0.349 nan 8.270 nan 0.000 0.462 62 K N 1.463 122.013 120.400 0.250 0.000 2.312 62 K HA 0.056 4.373 4.320 -0.005 0.000 0.287 62 K C 1.092 177.727 176.600 0.058 0.000 1.062 62 K CA -0.050 56.300 56.287 0.105 0.000 0.934 62 K CB 1.011 33.533 32.500 0.037 0.000 1.027 62 K HN 0.179 nan 8.250 nan 0.000 0.478 63 K N 2.940 123.356 120.400 0.027 0.000 2.020 63 K HA -0.245 4.072 4.320 -0.005 0.000 0.212 63 K C 0.736 177.328 176.600 -0.013 0.000 1.050 63 K CA 2.152 58.450 56.287 0.018 0.000 0.929 63 K CB 0.107 32.611 32.500 0.008 0.000 0.714 63 K HN 0.660 nan 8.250 nan 0.000 0.443 64 E N 0.398 120.563 120.200 -0.059 0.000 2.118 64 E HA -0.179 4.168 4.350 -0.005 0.000 0.195 64 E C 1.827 178.367 176.600 -0.100 0.000 0.992 64 E CA 1.058 57.409 56.400 -0.081 0.000 0.804 64 E CB -0.059 29.570 29.700 -0.119 0.000 0.741 64 E HN 0.192 nan 8.360 nan 0.000 0.458 65 L N 0.755 121.882 121.223 -0.160 0.000 2.131 65 L HA -0.084 4.253 4.340 -0.005 0.000 0.206 65 L C 1.450 178.264 176.870 -0.093 0.000 1.087 65 L CA 1.485 56.160 54.840 -0.275 0.000 0.767 65 L CB -0.486 41.136 42.059 -0.728 0.000 0.917 65 L HN 0.033 nan 8.230 nan 0.000 0.441 66 D N -0.138 120.298 120.400 0.059 0.000 2.104 66 D HA -0.189 4.448 4.640 -0.005 0.000 0.194 66 D C 1.710 178.052 176.300 0.071 0.000 0.994 66 D CA 1.330 55.419 54.000 0.149 0.000 0.830 66 D CB -0.107 40.776 40.800 0.139 0.000 0.959 66 D HN 0.267 nan 8.370 nan 0.000 0.452 67 D N 0.125 120.542 120.400 0.029 0.000 2.144 67 D HA -0.034 4.602 4.640 -0.005 0.000 0.200 67 D C 1.992 178.297 176.300 0.009 0.000 0.978 67 D CA 1.056 55.065 54.000 0.016 0.000 0.833 67 D CB -0.271 40.531 40.800 0.002 0.000 0.961 67 D HN 0.135 nan 8.370 nan 0.000 0.470 68 A N 0.582 123.398 122.820 -0.007 0.000 1.933 68 A HA -0.123 4.194 4.320 -0.005 0.000 0.218 68 A C 2.328 179.918 177.584 0.010 0.000 1.175 68 A CA 0.840 52.872 52.037 -0.009 0.000 0.628 68 A CB -0.588 18.392 19.000 -0.033 0.000 0.814 68 A HN 0.193 nan 8.150 nan 0.000 0.444 69 I N -0.631 119.957 120.570 0.030 0.000 2.233 69 I HA -0.231 3.935 4.170 -0.005 0.000 0.243 69 I C 2.400 178.540 176.117 0.039 0.000 1.093 69 I CA 1.351 62.680 61.300 0.048 0.000 1.380 69 I CB -0.293 37.761 38.000 0.090 0.000 1.067 69 I HN 0.276 nan 8.210 nan 0.000 0.413 70 K N 0.914 121.338 120.400 0.039 0.000 2.063 70 K HA -0.256 4.060 4.320 -0.005 0.000 0.208 70 K C 2.159 178.771 176.600 0.021 0.000 1.048 70 K CA 1.486 57.791 56.287 0.030 0.000 0.928 70 K CB -0.220 32.298 32.500 0.030 0.000 0.713 70 K HN 0.215 nan 8.250 nan 0.000 0.442 71 K N 1.216 121.626 120.400 0.017 0.000 2.002 71 K HA -0.262 4.055 4.320 -0.005 0.000 0.209 71 K C 2.368 178.975 176.600 0.012 0.000 1.048 71 K CA 1.685 57.979 56.287 0.012 0.000 0.930 71 K CB -0.001 32.503 32.500 0.007 0.000 0.714 71 K HN -0.063 nan 8.250 nan 0.000 0.438 72 Q N 1.012 120.820 119.800 0.013 0.000 2.124 72 Q HA -0.089 4.248 4.340 -0.005 0.000 0.202 72 Q C 1.910 177.920 176.000 0.017 0.000 0.977 72 Q CA 1.417 57.228 55.803 0.013 0.000 0.850 72 Q CB -0.225 28.522 28.738 0.015 0.000 0.901 72 Q HN 0.420 nan 8.270 nan 0.000 0.429 73 L N -0.825 120.411 121.223 0.021 0.000 2.127 73 L HA -0.137 4.199 4.340 -0.005 0.000 0.211 73 L C 2.042 178.922 176.870 0.017 0.000 1.089 73 L CA 1.148 56.001 54.840 0.022 0.000 0.757 73 L CB -0.639 41.434 42.059 0.024 0.000 0.899 73 L HN 0.405 nan 8.230 nan 0.000 0.434 74 G N -1.002 107.806 108.800 0.013 0.000 2.776 74 G HA2 -0.111 3.845 3.960 -0.005 0.000 0.209 74 G HA3 -0.111 3.845 3.960 -0.005 0.000 0.209 74 G C 1.533 176.438 174.900 0.007 0.000 1.145 74 G CA 0.348 45.454 45.100 0.010 0.000 0.791 74 G HN 0.349 nan 8.290 nan 0.000 0.530 75 K N -1.328 119.076 120.400 0.007 0.000 2.431 75 K HA 0.515 4.832 4.320 -0.005 0.000 0.213 75 K C -0.171 176.430 176.600 0.002 0.000 1.258 75 K CA -0.049 56.240 56.287 0.002 0.000 0.845 75 K CB 0.981 33.480 32.500 -0.001 0.000 1.498 75 K HN 0.150 nan 8.250 nan 0.000 0.451 76 I N -0.650 119.923 120.570 0.005 0.000 2.728 76 I HA 0.113 4.280 4.170 -0.005 0.000 0.286 76 I C -0.778 175.352 176.117 0.022 0.000 1.623 76 I CA -0.284 61.020 61.300 0.007 0.000 1.048 76 I CB 1.864 39.856 38.000 -0.012 0.000 1.474 76 I HN 0.218 nan 8.210 nan 0.000 0.439 77 A N 5.122 127.971 122.820 0.048 0.000 1.855 77 A HA 0.047 4.363 4.320 -0.005 0.000 0.213 77 A C 0.396 178.070 177.584 0.151 0.000 1.195 77 A CA 1.390 53.478 52.037 0.085 0.000 0.610 77 A CB -0.232 18.823 19.000 0.092 0.000 0.837 77 A HN 0.809 nan 8.150 nan 0.000 0.444 78 H N -0.977 118.120 119.070 0.046 0.000 2.966 78 H HA 0.542 5.095 4.556 -0.006 0.000 0.347 78 H C -0.937 174.396 175.328 0.008 0.000 1.048 78 H CA -0.170 55.909 56.048 0.052 0.000 1.295 78 H CB 1.609 31.464 29.762 0.154 0.000 1.744 78 H HN 0.337 nan 8.280 nan 0.000 0.513 79 S N 2.983 118.286 115.700 -0.663 0.000 2.569 79 S HA 0.446 4.913 4.470 -0.005 0.000 0.280 79 S C -0.401 173.799 174.600 -0.666 0.000 1.111 79 S CA -0.843 57.052 58.200 -0.509 0.000 0.887 79 S CB 1.962 65.022 63.200 -0.232 0.000 1.095 79 S HN 0.615 nan 8.310 nan 0.000 0.476 80 T N 0.825 115.160 114.554 -0.366 0.000 2.868 80 T HA 0.416 4.763 4.350 -0.005 0.000 0.292 80 T C 0.357 174.963 174.700 -0.157 0.000 1.028 80 T CA -0.340 61.629 62.100 -0.218 0.000 1.059 80 T CB 0.050 68.863 68.868 -0.093 0.000 0.991 80 T HN 0.526 nan 8.240 nan 0.000 0.531 81 L N 2.980 124.145 121.223 -0.097 0.000 2.693 81 L HA 0.409 4.746 4.340 -0.005 0.000 0.235 81 L C 0.306 177.138 176.870 -0.063 0.000 1.127 81 L CA 0.290 55.079 54.840 -0.084 0.000 0.914 81 L CB 0.133 42.137 42.059 -0.092 0.000 1.193 81 L HN 0.547 nan 8.230 nan 0.000 0.502 82 L N 0.859 122.052 121.223 -0.050 0.000 2.536 82 L HA 0.243 4.580 4.340 -0.005 0.000 0.282 82 L C 1.306 178.162 176.870 -0.024 0.000 1.147 82 L CA 0.644 55.466 54.840 -0.030 0.000 0.936 82 L CB -0.952 41.095 42.059 -0.019 0.000 1.279 82 L HN 0.509 nan 8.230 nan 0.000 0.461 83 G N 3.774 112.566 108.800 -0.013 0.000 2.176 83 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.253 83 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.253 83 G C -0.007 174.885 174.900 -0.014 0.000 0.979 83 G CA 0.516 45.611 45.100 -0.009 0.000 0.641 83 G HN 0.656 nan 8.290 nan 0.000 0.530 84 M N -3.045 116.542 119.600 -0.022 0.000 3.147 84 M HA 0.791 5.267 4.480 -0.005 0.000 0.276 84 M C -0.842 175.437 176.300 -0.036 0.000 1.211 84 M CA -0.209 55.076 55.300 -0.025 0.000 0.820 84 M CB 1.362 33.941 32.600 -0.036 0.000 1.621 84 M HN 0.473 nan 8.290 nan 0.000 0.507 85 T N -0.203 114.328 114.554 -0.038 0.000 2.654 85 T HA 0.658 5.004 4.350 -0.005 0.000 0.289 85 T C -1.908 172.753 174.700 -0.066 0.000 1.062 85 T CA -0.545 61.525 62.100 -0.050 0.000 1.041 85 T CB 1.841 70.698 68.868 -0.018 0.000 1.417 85 T HN 1.002 nan 8.240 nan 0.000 0.510 86 N N -0.241 118.417 118.700 -0.071 0.000 2.774 86 N HA 0.373 5.110 4.740 -0.005 0.000 0.264 86 N C 0.720 176.201 175.510 -0.047 0.000 1.415 86 N CA -0.660 52.347 53.050 -0.071 0.000 0.815 86 N CB 1.377 39.800 38.487 -0.107 0.000 1.514 86 N HN 0.265 nan 8.380 nan 0.000 0.523 87 V N 0.260 120.151 119.914 -0.038 0.000 2.270 87 V HA -0.070 4.046 4.120 -0.005 0.000 0.245 87 V C -0.899 175.185 176.094 -0.016 0.000 1.043 87 V CA 1.720 64.008 62.300 -0.020 0.000 1.014 87 V CB -1.653 30.162 31.823 -0.015 0.000 0.645 87 V HN 0.625 nan 8.190 nan 0.000 0.447 88 P HA -0.172 nan 4.420 nan 0.000 0.216 88 P C 1.664 178.948 177.300 -0.027 0.000 1.153 88 P CA 2.191 65.277 63.100 -0.022 0.000 0.858 88 P CB -0.169 31.511 31.700 -0.034 0.000 0.789 89 A N -1.169 121.604 122.820 -0.079 0.000 1.930 89 A HA -0.145 4.172 4.320 -0.005 0.000 0.217 89 A C 2.221 179.849 177.584 0.074 0.000 1.175 89 A CA 2.205 54.175 52.037 -0.110 0.000 0.627 89 A CB -1.814 17.018 19.000 -0.281 0.000 0.815 89 A HN 0.157 nan 8.150 nan 0.000 0.443 90 T N -0.202 114.376 114.554 0.040 0.000 2.777 90 T HA -0.152 4.195 4.350 -0.005 0.000 0.266 90 T C 2.094 176.832 174.700 0.063 0.000 1.040 90 T CA 1.724 63.859 62.100 0.058 0.000 1.141 90 T CB -0.208 68.677 68.868 0.028 0.000 0.868 90 T HN 0.604 nan 8.240 nan 0.000 0.444 91 Q N 0.039 119.868 119.800 0.048 0.000 2.079 91 Q HA -0.011 4.326 4.340 -0.005 0.000 0.200 91 Q C 2.294 178.339 176.000 0.074 0.000 0.974 91 Q CA 0.957 56.790 55.803 0.049 0.000 0.840 91 Q CB -0.281 28.477 28.738 0.033 0.000 0.898 91 Q HN 0.277 nan 8.270 nan 0.000 0.430 92 L N 0.555 121.837 121.223 0.099 0.000 2.046 92 L HA -0.137 4.199 4.340 -0.005 0.000 0.208 92 L C 2.099 179.069 176.870 0.166 0.000 1.077 92 L CA 2.075 57.000 54.840 0.142 0.000 0.747 92 L CB -0.868 41.299 42.059 0.180 0.000 0.896 92 L HN 0.149 nan 8.230 nan 0.000 0.432 93 A N -0.736 122.190 122.820 0.176 0.000 1.883 93 A HA -0.304 4.013 4.320 -0.005 0.000 0.217 93 A C 2.318 179.951 177.584 0.081 0.000 1.186 93 A CA 1.909 54.006 52.037 0.100 0.000 0.624 93 A CB -0.830 18.216 19.000 0.078 0.000 0.822 93 A HN 0.627 nan 8.150 nan 0.000 0.444 94 E N -0.818 119.425 120.200 0.071 0.000 2.070 94 E HA -0.206 4.141 4.350 -0.005 0.000 0.197 94 E C 1.988 178.631 176.600 0.071 0.000 1.004 94 E CA 1.896 58.328 56.400 0.055 0.000 0.805 94 E CB -0.256 29.468 29.700 0.041 0.000 0.744 94 E HN 0.549 nan 8.360 nan 0.000 0.451 95 T N 1.308 115.914 114.554 0.087 0.000 2.746 95 T HA -0.133 4.214 4.350 -0.005 0.000 0.267 95 T C 1.866 176.650 174.700 0.139 0.000 1.039 95 T CA 1.264 63.423 62.100 0.098 0.000 1.142 95 T CB -0.179 68.748 68.868 0.098 0.000 0.866 95 T HN 0.167 nan 8.240 nan 0.000 0.444 96 L N 0.412 121.753 121.223 0.197 0.000 2.141 96 L HA -0.046 4.291 4.340 -0.005 0.000 0.209 96 L C 2.337 179.368 176.870 0.268 0.000 1.094 96 L CA 0.620 55.655 54.840 0.326 0.000 0.763 96 L CB -0.507 41.806 42.059 0.424 0.000 0.908 96 L HN 0.239 nan 8.230 nan 0.000 0.437 97 I N -0.205 120.474 120.570 0.180 0.000 2.315 97 I HA -0.233 3.934 4.170 -0.005 0.000 0.248 97 I C 2.048 178.178 176.117 0.021 0.000 1.117 97 I CA 1.332 62.685 61.300 0.087 0.000 1.404 97 I CB -1.068 36.964 38.000 0.053 0.000 1.071 97 I HN 0.254 nan 8.210 nan 0.000 0.419 98 D N 0.922 121.346 120.400 0.041 0.000 2.178 98 D HA -0.118 4.519 4.640 -0.005 0.000 0.201 98 D C 2.057 178.365 176.300 0.014 0.000 0.980 98 D CA 1.211 55.224 54.000 0.021 0.000 0.842 98 D CB 0.048 40.869 40.800 0.034 0.000 0.948 98 D HN 0.549 nan 8.370 nan 0.000 0.472 99 I N -1.938 118.655 120.570 0.040 0.000 3.968 99 I HA 0.151 4.318 4.170 -0.005 0.000 0.328 99 I C 0.487 176.638 176.117 0.056 0.000 1.290 99 I CA -0.313 61.019 61.300 0.053 0.000 1.163 99 I CB 0.273 38.322 38.000 0.082 0.000 1.024 99 I HN -0.221 nan 8.210 nan 0.000 0.413 100 S N 1.109 116.744 115.700 -0.108 0.000 2.672 100 S HA 0.582 5.049 4.470 -0.005 0.000 0.276 100 S C -2.480 171.928 174.600 -0.321 0.000 1.207 100 S CA -1.308 56.627 58.200 -0.442 0.000 1.002 100 S CB 0.341 62.926 63.200 -1.025 0.000 0.998 100 S HN -0.051 nan 8.310 nan 0.000 0.542 101 P HA 0.031 nan 4.420 nan 0.000 0.263 101 P C 0.786 177.971 177.300 -0.191 0.000 1.168 101 P CA -0.004 62.950 63.100 -0.243 0.000 0.759 101 P CB 0.384 31.924 31.700 -0.267 0.000 0.782 102 K N 3.818 124.142 120.400 -0.127 0.000 2.097 102 K HA -0.281 4.036 4.320 -0.005 0.000 0.214 102 K C 1.189 177.732 176.600 -0.094 0.000 1.052 102 K CA 2.000 58.230 56.287 -0.095 0.000 0.932 102 K CB -0.092 32.364 32.500 -0.073 0.000 0.716 102 K HN 0.351 nan 8.250 nan 0.000 0.455 103 K N 0.230 120.570 120.400 -0.100 0.000 2.365 103 K HA 0.021 4.337 4.320 -0.005 0.000 0.199 103 K C 0.296 176.842 176.600 -0.090 0.000 1.045 103 K CA 0.259 56.495 56.287 -0.086 0.000 0.962 103 K CB 0.003 32.455 32.500 -0.080 0.000 0.759 103 K HN 0.180 nan 8.250 nan 0.000 0.469 104 L N 1.712 122.864 121.223 -0.117 0.000 2.281 104 L HA 0.108 4.445 4.340 -0.005 0.000 0.285 104 L C 1.017 177.855 176.870 -0.053 0.000 1.074 104 L CA -0.201 54.584 54.840 -0.091 0.000 0.817 104 L CB 1.034 42.996 42.059 -0.162 0.000 1.168 104 L HN 0.109 nan 8.230 nan 0.000 0.434 105 T N -1.617 112.916 114.554 -0.036 0.000 3.058 105 T HA 0.293 4.640 4.350 -0.005 0.000 0.278 105 T C 0.463 175.116 174.700 -0.079 0.000 0.974 105 T CA -0.456 61.609 62.100 -0.059 0.000 0.893 105 T CB 0.290 69.099 68.868 -0.097 0.000 1.138 105 T HN 0.292 nan 8.240 nan 0.000 0.529 106 R N 0.793 121.265 120.500 -0.046 0.000 2.621 106 R HA 0.755 5.092 4.340 -0.005 0.000 0.292 106 R C -1.640 174.613 176.300 -0.078 0.000 0.969 106 R CA -0.861 55.181 56.100 -0.097 0.000 0.887 106 R CB 2.133 32.367 30.300 -0.109 0.000 1.180 106 R HN 0.131 nan 8.270 nan 0.000 0.450 107 V N 4.591 124.410 119.914 -0.160 0.000 2.350 107 V HA 0.438 4.555 4.120 -0.005 0.000 0.285 107 V C -1.034 174.878 176.094 -0.303 0.000 1.014 107 V CA -0.712 61.362 62.300 -0.376 0.000 0.831 107 V CB 1.197 32.735 31.823 -0.475 0.000 1.000 107 V HN 0.603 nan 8.190 nan 0.000 0.433 108 F N 5.757 125.467 119.950 -0.400 0.000 2.411 108 F HA 0.632 5.155 4.527 -0.007 0.000 0.352 108 F C -0.426 175.209 175.800 -0.274 0.000 1.123 108 F CA -0.744 57.120 58.000 -0.226 0.000 1.044 108 F CB 0.905 39.837 39.000 -0.112 0.000 1.135 108 F HN 0.415 nan 8.300 nan 0.000 0.461 109 Y N 3.799 123.945 120.300 -0.256 0.000 2.320 109 Y HA 0.496 5.043 4.550 -0.006 0.000 0.324 109 Y C 0.670 176.576 175.900 0.011 0.000 1.190 109 Y CA 0.193 58.236 58.100 -0.096 0.000 1.215 109 Y CB 1.515 39.904 38.460 -0.118 0.000 1.221 109 Y HN 0.703 nan 8.280 nan 0.000 0.486 110 S N -0.483 115.421 115.700 0.339 0.000 2.973 110 S HA 0.377 4.844 4.470 -0.005 0.000 0.317 110 S C -0.295 174.518 174.600 0.355 0.000 1.196 110 S CA -0.740 57.725 58.200 0.441 0.000 0.894 110 S CB 1.589 65.133 63.200 0.575 0.000 1.292 110 S HN 0.555 nan 8.310 nan 0.000 0.614 111 D N 0.860 121.448 120.400 0.314 0.000 2.431 111 D HA 0.258 4.895 4.640 -0.005 0.000 0.227 111 D C 0.506 176.857 176.300 0.084 0.000 1.030 111 D CA 1.064 55.149 54.000 0.141 0.000 0.897 111 D CB 0.806 41.620 40.800 0.024 0.000 1.058 111 D HN 0.634 nan 8.370 nan 0.000 0.500 112 S N -1.644 114.109 115.700 0.089 0.000 2.588 112 S HA 0.534 5.001 4.470 -0.005 0.000 0.275 112 S C 1.108 175.768 174.600 0.100 0.000 1.130 112 S CA -0.310 57.932 58.200 0.069 0.000 0.855 112 S CB 1.770 64.984 63.200 0.023 0.000 1.116 112 S HN -0.027 nan 8.310 nan 0.000 0.472 113 G N 0.837 109.695 108.800 0.097 0.000 2.422 113 G HA2 0.030 3.986 3.960 -0.005 0.000 0.218 113 G HA3 0.030 3.986 3.960 -0.005 0.000 0.218 113 G C 1.444 176.401 174.900 0.094 0.000 1.146 113 G CA 0.925 46.093 45.100 0.114 0.000 0.769 113 G HN 1.239 nan 8.290 nan 0.000 0.547 114 A N 0.608 123.471 122.820 0.072 0.000 1.902 114 A HA -0.030 4.287 4.320 -0.005 0.000 0.217 114 A C 2.138 179.757 177.584 0.058 0.000 1.181 114 A CA 2.000 54.071 52.037 0.057 0.000 0.623 114 A CB -0.412 18.615 19.000 0.044 0.000 0.818 114 A HN 0.441 nan 8.150 nan 0.000 0.443 115 E N -0.537 119.707 120.200 0.073 0.000 2.106 115 E HA -0.045 4.302 4.350 -0.005 0.000 0.192 115 E C 2.199 178.888 176.600 0.147 0.000 0.984 115 E CA 0.764 57.232 56.400 0.114 0.000 0.806 115 E CB -0.208 29.571 29.700 0.133 0.000 0.750 115 E HN 0.591 nan 8.360 nan 0.000 0.458 116 A N 0.692 123.597 122.820 0.142 0.000 1.940 116 A HA -0.203 4.114 4.320 -0.005 0.000 0.219 116 A C 2.090 179.715 177.584 0.069 0.000 1.176 116 A CA 1.287 53.399 52.037 0.125 0.000 0.631 116 A CB -0.312 18.763 19.000 0.124 0.000 0.814 116 A HN 0.212 nan 8.150 nan 0.000 0.446 117 M N -0.675 118.960 119.600 0.059 0.000 2.200 117 M HA -0.049 4.428 4.480 -0.005 0.000 0.265 117 M C 1.950 178.244 176.300 -0.009 0.000 1.066 117 M CA 1.138 56.454 55.300 0.026 0.000 1.127 117 M CB -1.179 31.439 32.600 0.030 0.000 1.379 117 M HN 0.434 nan 8.290 nan 0.000 0.420 118 E N 0.237 120.436 120.200 -0.001 0.000 2.106 118 E HA -0.089 4.258 4.350 -0.005 0.000 0.192 118 E C 2.093 178.672 176.600 -0.036 0.000 0.984 118 E CA 0.980 57.360 56.400 -0.034 0.000 0.806 118 E CB -0.147 29.545 29.700 -0.014 0.000 0.750 118 E HN 0.497 nan 8.360 nan 0.000 0.458 119 I N 1.042 121.614 120.570 0.004 0.000 2.286 119 I HA -0.271 3.896 4.170 -0.005 0.000 0.248 119 I C 2.524 178.601 176.117 -0.067 0.000 1.115 119 I CA 1.078 62.374 61.300 -0.006 0.000 1.392 119 I CB -0.292 37.691 38.000 -0.029 0.000 1.065 119 I HN 0.005 nan 8.210 nan 0.000 0.418 120 A N 0.825 123.605 122.820 -0.067 0.000 1.902 120 A HA -0.153 4.164 4.320 -0.005 0.000 0.217 120 A C 2.272 179.847 177.584 -0.014 0.000 1.181 120 A CA 1.465 53.459 52.037 -0.072 0.000 0.623 120 A CB -0.798 18.185 19.000 -0.029 0.000 0.818 120 A HN 0.387 nan 8.150 nan 0.000 0.443 121 L N -0.570 120.638 121.223 -0.025 0.000 2.056 121 L HA -0.172 4.165 4.340 -0.005 0.000 0.207 121 L C 2.533 179.502 176.870 0.164 0.000 1.078 121 L CA 1.522 56.348 54.840 -0.023 0.000 0.749 121 L CB -0.417 41.432 42.059 -0.349 0.000 0.901 121 L HN 0.312 nan 8.230 nan 0.000 0.433 122 K N -0.146 120.308 120.400 0.090 0.000 2.057 122 K HA -0.176 4.141 4.320 -0.005 0.000 0.207 122 K C 2.149 178.964 176.600 0.359 0.000 1.049 122 K CA 1.484 57.895 56.287 0.207 0.000 0.931 122 K CB -0.295 32.196 32.500 -0.015 0.000 0.714 122 K HN 0.265 nan 8.250 nan 0.000 0.440 123 M N 0.673 120.275 119.600 0.004 0.000 2.080 123 M HA -0.217 4.259 4.480 -0.005 0.000 0.260 123 M C 2.485 178.893 176.300 0.180 0.000 1.068 123 M CA 1.871 56.998 55.300 -0.288 0.000 1.109 123 M CB -0.434 31.809 32.600 -0.594 0.000 1.342 123 M HN 0.258 nan 8.290 nan 0.000 0.405 124 A N -0.195 122.769 122.820 0.240 0.000 1.855 124 A HA -0.198 4.119 4.320 -0.005 0.000 0.215 124 A C 2.014 179.940 177.584 0.570 0.000 1.191 124 A CA 1.455 53.709 52.037 0.362 0.000 0.613 124 A CB -1.122 18.150 19.000 0.453 0.000 0.829 124 A HN 0.528 nan 8.150 nan 0.000 0.442 125 F N 0.341 120.597 119.950 0.510 0.000 2.126 125 F HA -0.237 4.288 4.527 -0.004 0.000 0.299 125 F C 2.523 178.565 175.800 0.403 0.000 1.096 125 F CA 2.387 60.665 58.000 0.463 0.000 1.255 125 F CB -0.093 39.201 39.000 0.491 0.000 0.997 125 F HN 0.355 nan 8.300 nan 0.000 0.479 126 Q N -1.316 118.880 119.800 0.660 0.000 2.269 126 Q HA -0.200 4.137 4.340 -0.005 0.000 0.201 126 Q C 2.094 178.234 176.000 0.233 0.000 0.946 126 Q CA 1.009 57.133 55.803 0.534 0.000 0.877 126 Q CB -0.382 28.826 28.738 0.783 0.000 0.963 126 Q HN 0.665 nan 8.270 nan 0.000 0.472 127 Y N -0.419 119.976 120.300 0.158 0.000 2.081 127 Y HA -0.285 4.261 4.550 -0.006 0.000 0.280 127 Y C 1.279 176.984 175.900 -0.324 0.000 1.163 127 Y CA 2.177 60.134 58.100 -0.238 0.000 1.135 127 Y CB -0.549 37.751 38.460 -0.266 0.000 0.970 127 Y HN 0.169 nan 8.280 nan 0.000 0.498 128 W N 0.792 122.060 121.300 -0.052 0.000 2.388 128 W HA -0.097 4.559 4.660 -0.006 0.000 0.294 128 W C 2.580 178.939 176.519 -0.267 0.000 1.212 128 W CA 1.024 58.255 57.345 -0.191 0.000 1.271 128 W CB -0.210 29.194 29.460 -0.095 0.000 1.126 128 W HN -0.113 nan 8.180 nan 0.000 0.535 129 K N 0.886 121.270 120.400 -0.028 0.000 2.026 129 K HA -0.175 4.142 4.320 -0.005 0.000 0.208 129 K C 1.440 177.961 176.600 -0.132 0.000 1.048 129 K CA 1.472 57.713 56.287 -0.077 0.000 0.929 129 K CB -0.652 31.830 32.500 -0.030 0.000 0.713 129 K HN 0.104 nan 8.250 nan 0.000 0.439 130 N N 1.235 119.790 118.700 -0.243 0.000 2.289 130 N HA -0.134 4.603 4.740 -0.005 0.000 0.184 130 N C 1.598 176.915 175.510 -0.320 0.000 1.016 130 N CA 1.246 54.103 53.050 -0.322 0.000 0.872 130 N CB -0.136 38.017 38.487 -0.557 0.000 0.973 130 N HN 0.512 nan 8.380 nan 0.000 0.433 131 I N -4.460 115.883 120.570 -0.380 0.000 3.904 131 I HA 0.430 4.597 4.170 -0.005 0.000 0.333 131 I C 0.702 176.726 176.117 -0.155 0.000 1.361 131 I CA -0.115 60.998 61.300 -0.311 0.000 1.116 131 I CB -0.043 37.677 38.000 -0.467 0.000 1.028 131 I HN -0.027 nan 8.210 nan 0.000 0.398 132 G N 2.258 110.990 108.800 -0.113 0.000 2.171 132 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.238 132 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.238 132 G C 0.035 174.923 174.900 -0.019 0.000 1.039 132 G CA -0.133 44.932 45.100 -0.058 0.000 0.759 132 G HN 0.548 nan 8.290 nan 0.000 0.501 133 K N -0.351 120.058 120.400 0.015 0.000 3.084 133 K HA 0.251 4.568 4.320 -0.005 0.000 0.172 133 K C -2.115 174.467 176.600 -0.029 0.000 1.078 133 K CA -1.415 54.890 56.287 0.029 0.000 0.875 133 K CB 2.072 34.667 32.500 0.157 0.000 1.064 133 K HN 0.065 nan 8.250 nan 0.000 0.597 134 P HA -0.205 nan 4.420 nan 0.000 0.225 134 P C 1.128 178.331 177.300 -0.161 0.000 1.148 134 P CA 1.017 64.043 63.100 -0.124 0.000 0.779 134 P CB 0.243 31.902 31.700 -0.068 0.000 0.780 135 E N 0.722 120.840 120.200 -0.138 0.000 2.268 135 E HA -0.148 4.199 4.350 -0.005 0.000 0.195 135 E C 0.421 176.883 176.600 -0.230 0.000 0.995 135 E CA 0.920 57.231 56.400 -0.148 0.000 0.836 135 E CB -0.756 28.868 29.700 -0.127 0.000 0.763 135 E HN 0.264 nan 8.360 nan 0.000 0.491 136 K N 1.634 121.832 120.400 -0.337 0.000 2.111 136 K HA 0.063 4.380 4.320 -0.005 0.000 0.249 136 K C 0.660 176.964 176.600 -0.493 0.000 1.157 136 K CA 0.074 56.037 56.287 -0.539 0.000 1.048 136 K CB 0.153 32.015 32.500 -1.064 0.000 1.498 136 K HN 0.342 nan 8.250 nan 0.000 0.344 137 Q N 0.316 119.890 119.800 -0.376 0.000 2.113 137 Q HA 0.176 4.513 4.340 -0.005 0.000 0.225 137 Q C -0.361 175.493 176.000 -0.242 0.000 0.786 137 Q CA -0.343 55.284 55.803 -0.293 0.000 0.989 137 Q CB 0.551 29.231 28.738 -0.097 0.000 1.174 137 Q HN 0.069 nan 8.270 nan 0.000 0.470 138 K N 0.457 120.639 120.400 -0.363 0.000 2.211 138 K HA 0.608 4.924 4.320 -0.005 0.000 0.237 138 K C -1.180 175.095 176.600 -0.542 0.000 1.002 138 K CA -0.655 55.441 56.287 -0.318 0.000 0.885 138 K CB 1.262 33.669 32.500 -0.154 0.000 1.136 138 K HN -0.080 nan 8.250 nan 0.000 0.448 139 F N 0.665 120.641 119.950 0.043 0.000 2.563 139 F HA 0.465 4.989 4.527 -0.005 0.000 0.316 139 F C -0.124 175.738 175.800 0.104 0.000 1.076 139 F CA -0.953 57.100 58.000 0.089 0.000 0.921 139 F CB 1.226 40.275 39.000 0.081 0.000 1.209 139 F HN 0.130 nan 8.300 nan 0.000 0.462 140 I N 2.669 123.427 120.570 0.312 0.000 2.312 140 I HA 0.535 4.702 4.170 -0.005 0.000 0.290 140 I C -0.210 176.027 176.117 0.200 0.000 1.008 140 I CA -0.554 60.892 61.300 0.243 0.000 1.226 140 I CB 1.040 39.154 38.000 0.191 0.000 1.371 140 I HN 0.650 nan 8.210 nan 0.000 0.468 141 A N 8.252 131.168 122.820 0.161 0.000 2.305 141 A HA 0.798 5.115 4.320 -0.005 0.000 0.322 141 A C -0.268 177.383 177.584 0.111 0.000 1.187 141 A CA -0.671 51.437 52.037 0.118 0.000 0.825 141 A CB 0.925 19.977 19.000 0.085 0.000 1.164 141 A HN 0.593 nan 8.150 nan 0.000 0.498 142 M N 3.629 123.292 119.600 0.105 0.000 2.157 142 M HA 0.360 4.837 4.480 -0.005 0.000 0.354 142 M C 0.189 176.542 176.300 0.088 0.000 1.170 142 M CA -0.361 55.006 55.300 0.111 0.000 1.060 142 M CB 1.070 33.750 32.600 0.134 0.000 1.615 142 M HN 0.877 nan 8.290 nan 0.000 0.460 174 Y N 0.783 121.093 120.300 0.016 0.000 2.496 174 Y HA 0.753 5.300 4.550 -0.005 0.000 0.331 174 Y C 0.289 176.204 175.900 0.025 0.000 1.140 174 Y CA -1.028 57.059 58.100 -0.021 0.000 1.166 174 Y CB 1.369 39.783 38.460 -0.078 0.000 1.249 174 Y HN 0.467 nan 8.280 nan 0.000 0.479 175 K N 1.652 122.175 120.400 0.205 0.000 2.507 175 K HA 0.766 5.083 4.320 -0.005 0.000 0.252 175 K C -1.249 175.421 176.600 0.116 0.000 0.943 175 K CA -0.652 55.715 56.287 0.134 0.000 0.808 175 K CB 2.120 34.680 32.500 0.100 0.000 1.142 175 K HN 0.730 nan 8.250 nan 0.000 0.426 176 A N 3.835 126.721 122.820 0.110 0.000 2.413 176 A HA 0.801 5.118 4.320 -0.005 0.000 0.307 176 A C -2.646 175.000 177.584 0.104 0.000 1.087 176 A CA -1.708 50.389 52.037 0.100 0.000 0.750 176 A CB 1.448 20.510 19.000 0.103 0.000 1.296 176 A HN 0.394 nan 8.150 nan 0.000 0.423 177 P HA 0.483 nan 4.420 nan 0.000 0.290 177 P C -0.833 176.504 177.300 0.062 0.000 1.276 177 P CA -0.065 63.079 63.100 0.072 0.000 0.808 177 P CB 0.936 32.668 31.700 0.053 0.000 0.966 178 I N 4.448 125.029 120.570 0.017 0.000 2.428 178 I HA 0.279 4.445 4.170 -0.005 0.000 0.296 178 I C -2.019 173.997 176.117 -0.168 0.000 0.985 178 I CA -2.720 58.510 61.300 -0.117 0.000 1.260 178 I CB 1.167 39.144 38.000 -0.039 0.000 1.389 178 I HN 0.123 nan 8.210 nan 0.000 0.484 179 P HA -0.033 nan 4.420 nan 0.000 0.267 179 P C -1.083 176.220 177.300 0.005 0.000 1.205 179 P CA 0.159 63.154 63.100 -0.175 0.000 0.765 179 P CB 0.145 31.675 31.700 -0.283 0.000 0.828 180 Y N 4.535 124.793 120.300 -0.070 0.000 2.863 180 Y HA 0.198 4.745 4.550 -0.005 0.000 0.348 180 Y C 0.758 176.666 175.900 0.012 0.000 1.028 180 Y CA -1.027 57.065 58.100 -0.014 0.000 1.213 180 Y CB -0.042 38.421 38.460 0.004 0.000 1.120 180 Y HN 0.060 nan 8.280 nan 0.000 0.598 181 V N 5.113 125.156 119.914 0.215 0.000 2.407 181 V HA -0.335 3.782 4.120 -0.005 0.000 0.248 181 V C 1.911 178.039 176.094 0.057 0.000 1.055 181 V CA 2.442 64.796 62.300 0.090 0.000 1.049 181 V CB -0.992 30.885 31.823 0.089 0.000 0.662 181 V HN 0.820 nan 8.190 nan 0.000 0.455 182 Y N 1.073 121.358 120.300 -0.024 0.000 2.165 182 Y HA -0.246 4.301 4.550 -0.006 0.000 0.286 182 Y C 2.322 178.057 175.900 -0.275 0.000 1.155 182 Y CA 1.513 59.556 58.100 -0.095 0.000 1.164 182 Y CB 0.140 38.614 38.460 0.025 0.000 0.978 182 Y HN 0.064 nan 8.280 nan 0.000 0.513 183 R N 1.141 121.197 120.500 -0.741 0.000 2.391 183 R HA 0.120 4.457 4.340 -0.005 0.000 0.249 183 R C -0.039 176.006 176.300 -0.424 0.000 0.957 183 R CA 0.295 55.935 56.100 -0.766 0.000 1.093 183 R CB -0.362 29.292 30.300 -1.076 0.000 1.156 183 R HN 0.280 nan 8.270 nan 0.000 0.526 184 S N -1.226 114.304 115.700 -0.284 0.000 2.654 184 S HA 0.121 4.588 4.470 -0.005 0.000 0.283 184 S C 1.084 175.603 174.600 -0.134 0.000 1.180 184 S CA -0.658 57.447 58.200 -0.158 0.000 1.021 184 S CB 1.885 65.032 63.200 -0.088 0.000 1.018 184 S HN 0.396 nan 8.310 nan 0.000 0.532 185 E N 0.788 120.933 120.200 -0.093 0.000 2.299 185 E HA -0.080 4.267 4.350 -0.005 0.000 0.193 185 E C 1.524 178.092 176.600 -0.055 0.000 0.998 185 E CA 1.077 57.431 56.400 -0.076 0.000 0.851 185 E CB -0.222 29.442 29.700 -0.060 0.000 0.795 185 E HN 0.712 nan 8.360 nan 0.000 0.492 186 S N -0.263 115.411 115.700 -0.043 0.000 2.439 186 S HA 0.190 4.657 4.470 -0.005 0.000 0.224 186 S C 1.926 176.511 174.600 -0.024 0.000 1.029 186 S CA 0.451 58.634 58.200 -0.028 0.000 0.946 186 S CB -0.171 63.019 63.200 -0.016 0.000 0.797 186 S HN 0.602 nan 8.310 nan 0.000 0.504 187 G N 1.466 110.248 108.800 -0.029 0.000 2.166 187 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.260 187 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.260 187 G C -0.264 174.642 174.900 0.010 0.000 0.986 187 G CA 0.482 45.576 45.100 -0.009 0.000 0.683 187 G HN 0.796 nan 8.290 nan 0.000 0.527 188 D N -0.303 120.099 120.400 0.004 0.000 2.280 188 D HA 0.562 5.198 4.640 -0.005 0.000 0.236 188 D C -0.490 175.819 176.300 0.015 0.000 1.082 188 D CA -2.349 51.658 54.000 0.011 0.000 0.834 188 D CB 1.431 42.236 40.800 0.007 0.000 1.100 188 D HN 0.031 nan 8.370 nan 0.000 0.486 189 P HA -0.120 nan 4.420 nan 0.000 0.216 189 P C 0.522 177.838 177.300 0.026 0.000 1.153 189 P CA 0.997 64.111 63.100 0.024 0.000 0.858 189 P CB 0.331 32.047 31.700 0.028 0.000 0.789 190 D N -0.730 119.687 120.400 0.028 0.000 2.097 190 D HA -0.123 4.514 4.640 -0.005 0.000 0.197 190 D C 1.928 178.248 176.300 0.034 0.000 0.984 190 D CA 1.018 55.039 54.000 0.035 0.000 0.826 190 D CB -0.573 40.244 40.800 0.029 0.000 0.973 190 D HN 0.317 nan 8.370 nan 0.000 0.460 191 E N 0.089 120.303 120.200 0.023 0.000 2.058 191 E HA -0.165 4.181 4.350 -0.005 0.000 0.194 191 E C 2.319 178.928 176.600 0.016 0.000 0.997 191 E CA 0.982 57.393 56.400 0.018 0.000 0.801 191 E CB -0.174 29.531 29.700 0.009 0.000 0.746 191 E HN 0.266 nan 8.360 nan 0.000 0.450 192 C N 0.707 120.012 119.300 0.008 0.000 2.432 192 C HA -0.092 4.365 4.460 -0.005 0.000 0.277 192 C C 2.711 177.696 174.990 -0.010 0.000 1.249 192 C CA 0.547 59.560 59.018 -0.007 0.000 1.725 192 C CB -0.935 26.794 27.740 -0.018 0.000 2.028 192 C HN 0.427 nan 8.230 nan 0.000 0.477 193 R N 1.134 121.642 120.500 0.013 0.000 2.094 193 R HA -0.183 4.153 4.340 -0.005 0.000 0.239 193 R C 1.610 177.991 176.300 0.136 0.000 1.137 193 R CA 2.331 58.480 56.100 0.082 0.000 0.943 193 R CB -0.470 29.903 30.300 0.122 0.000 0.850 193 R HN 0.487 nan 8.270 nan 0.000 0.433 194 D N -0.233 120.221 120.400 0.089 0.000 2.183 194 D HA -0.146 4.491 4.640 -0.005 0.000 0.203 194 D C 1.910 178.254 176.300 0.072 0.000 0.969 194 D CA 0.938 54.987 54.000 0.081 0.000 0.842 194 D CB -0.190 40.643 40.800 0.054 0.000 0.957 194 D HN 0.273 nan 8.370 nan 0.000 0.484 195 Q N 0.633 120.465 119.800 0.053 0.000 2.020 195 Q HA -0.112 4.225 4.340 -0.005 0.000 0.202 195 Q C 2.089 178.126 176.000 0.061 0.000 0.982 195 Q CA 1.684 57.513 55.803 0.043 0.000 0.838 195 Q CB -0.701 28.052 28.738 0.024 0.000 0.899 195 Q HN 0.218 nan 8.270 nan 0.000 0.423 196 C N -0.094 119.249 119.300 0.071 0.000 2.435 196 C HA -0.010 4.447 4.460 -0.005 0.000 0.279 196 C C 2.577 177.685 174.990 0.196 0.000 1.321 196 C CA 0.464 59.547 59.018 0.107 0.000 1.752 196 C CB -1.154 26.603 27.740 0.028 0.000 1.959 196 C HN 0.542 nan 8.230 nan 0.000 0.500 197 L N 1.224 122.578 121.223 0.219 0.000 2.056 197 L HA -0.131 4.206 4.340 -0.005 0.000 0.207 197 L C 2.974 179.901 176.870 0.095 0.000 1.078 197 L CA 1.615 56.556 54.840 0.168 0.000 0.749 197 L CB -0.631 41.513 42.059 0.141 0.000 0.901 197 L HN 0.451 nan 8.230 nan 0.000 0.433 198 R N 0.307 120.853 120.500 0.076 0.000 2.189 198 R HA -0.109 4.228 4.340 -0.005 0.000 0.218 198 R C 1.553 177.874 176.300 0.036 0.000 1.074 198 R CA 1.058 57.187 56.100 0.049 0.000 0.991 198 R CB -0.408 29.915 30.300 0.039 0.000 0.883 198 R HN 0.443 nan 8.270 nan 0.000 0.457 199 E N 1.220 121.448 120.200 0.047 0.000 2.072 199 E HA -0.169 4.178 4.350 -0.005 0.000 0.191 199 E C 1.996 178.611 176.600 0.026 0.000 0.985 199 E CA 0.951 57.373 56.400 0.036 0.000 0.801 199 E CB -0.175 29.554 29.700 0.047 0.000 0.750 199 E HN 0.172 nan 8.360 nan 0.000 0.452 200 L N 1.578 122.830 121.223 0.049 0.000 1.989 200 L HA -0.184 4.153 4.340 -0.005 0.000 0.211 200 L C 2.338 179.181 176.870 -0.045 0.000 1.071 200 L CA 2.114 56.968 54.840 0.024 0.000 0.749 200 L CB -0.839 41.257 42.059 0.061 0.000 0.890 200 L HN 0.068 nan 8.230 nan 0.000 0.431 201 A N -1.001 121.807 122.820 -0.020 0.000 1.869 201 A HA -0.331 3.986 4.320 -0.005 0.000 0.218 201 A C 2.169 179.669 177.584 -0.141 0.000 1.203 201 A CA 2.262 54.270 52.037 -0.048 0.000 0.638 201 A CB -0.852 18.172 19.000 0.040 0.000 0.831 201 A HN 0.674 nan 8.150 nan 0.000 0.450 202 Q N -1.182 118.573 119.800 -0.075 0.000 2.112 202 Q HA -0.217 4.120 4.340 -0.005 0.000 0.206 202 Q C 2.186 178.108 176.000 -0.130 0.000 0.987 202 Q CA 1.718 57.471 55.803 -0.082 0.000 0.858 202 Q CB -0.506 28.209 28.738 -0.037 0.000 0.905 202 Q HN 0.675 nan 8.270 nan 0.000 0.420 203 L N 0.415 121.569 121.223 -0.114 0.000 2.027 203 L HA -0.140 4.197 4.340 -0.005 0.000 0.206 203 L C 2.156 178.908 176.870 -0.197 0.000 1.074 203 L CA 1.508 56.283 54.840 -0.108 0.000 0.745 203 L CB -0.678 41.341 42.059 -0.066 0.000 0.898 203 L HN 0.114 nan 8.230 nan 0.000 0.433 204 L N -0.297 120.732 121.223 -0.322 0.000 2.046 204 L HA -0.215 4.122 4.340 -0.005 0.000 0.208 204 L C 2.643 179.085 176.870 -0.714 0.000 1.077 204 L CA 1.548 56.055 54.840 -0.555 0.000 0.747 204 L CB -0.680 40.863 42.059 -0.860 0.000 0.896 204 L HN 0.390 nan 8.230 nan 0.000 0.432 205 E N 1.040 120.807 120.200 -0.722 0.000 2.114 205 E HA -0.289 4.057 4.350 -0.005 0.000 0.199 205 E C 1.847 178.387 176.600 -0.100 0.000 1.008 205 E CA 2.164 58.352 56.400 -0.353 0.000 0.810 205 E CB -0.009 29.608 29.700 -0.138 0.000 0.739 205 E HN 0.696 nan 8.360 nan 0.000 0.456 206 E N -2.413 117.669 120.200 -0.198 0.000 2.415 206 E HA -0.028 4.319 4.350 -0.005 0.000 0.197 206 E C 1.238 177.579 176.600 -0.431 0.000 1.007 206 E CA 0.501 56.724 56.400 -0.294 0.000 0.890 206 E CB 0.014 29.460 29.700 -0.424 0.000 0.891 206 E HN 0.315 nan 8.360 nan 0.000 0.496 207 H N 0.202 119.182 119.070 -0.151 0.000 2.986 207 H HA 0.070 4.623 4.556 -0.005 0.000 0.267 207 H C 1.551 176.785 175.328 -0.156 0.000 1.072 207 H CA 0.680 56.588 56.048 -0.234 0.000 1.202 207 H CB 0.201 29.621 29.762 -0.569 0.000 1.535 207 H HN 0.405 nan 8.280 nan 0.000 0.522 208 H N 1.301 120.304 119.070 -0.111 0.000 2.390 208 H HA -0.102 4.450 4.556 -0.005 0.000 0.298 208 H C 0.947 176.214 175.328 -0.102 0.000 1.106 208 H CA 1.274 57.270 56.048 -0.085 0.000 1.297 208 H CB -0.289 29.468 29.762 -0.008 0.000 1.375 208 H HN 0.362 nan 8.280 nan 0.000 0.509 209 E N 0.657 120.506 120.200 -0.586 0.000 2.409 209 E HA -0.091 4.256 4.350 -0.005 0.000 0.198 209 E C 1.178 177.599 176.600 -0.299 0.000 1.024 209 E CA 0.803 56.926 56.400 -0.461 0.000 0.861 209 E CB 0.100 29.528 29.700 -0.454 0.000 0.788 209 E HN 0.725 nan 8.360 nan 0.000 0.521 210 E N 0.041 120.124 120.200 -0.194 0.000 2.498 210 E HA 0.159 4.505 4.350 -0.005 0.000 0.203 210 E C -0.118 176.388 176.600 -0.158 0.000 1.013 210 E CA -0.123 56.198 56.400 -0.132 0.000 0.927 210 E CB 0.702 30.412 29.700 0.017 0.000 1.012 210 E HN 0.143 nan 8.360 nan 0.000 0.482 211 I N 0.897 121.351 120.570 -0.193 0.000 2.321 211 I HA 0.230 4.396 4.170 -0.005 0.000 0.291 211 I C 0.940 176.835 176.117 -0.370 0.000 0.998 211 I CA -0.428 60.761 61.300 -0.186 0.000 1.227 211 I CB 1.688 39.677 38.000 -0.018 0.000 1.368 211 I HN 0.016 nan 8.210 nan 0.000 0.466 212 A N 5.365 127.927 122.820 -0.430 0.000 1.878 212 A HA 0.576 4.892 4.320 -0.005 0.000 0.213 212 A C 0.984 178.665 177.584 0.161 0.000 1.192 212 A CA 1.108 52.969 52.037 -0.293 0.000 0.619 212 A CB 0.100 18.930 19.000 -0.283 0.000 0.837 212 A HN 0.779 nan 8.150 nan 0.000 0.446 213 A N -1.788 121.104 122.820 0.120 0.000 2.612 213 A HA 0.626 4.943 4.320 -0.005 0.000 0.293 213 A C -1.362 176.404 177.584 0.303 0.000 1.075 213 A CA -0.346 51.880 52.037 0.314 0.000 0.680 213 A CB 0.580 19.869 19.000 0.482 0.000 1.279 213 A HN 0.883 nan 8.150 nan 0.000 0.411 214 L N 0.974 122.337 121.223 0.234 0.000 2.362 214 L HA 0.834 5.170 4.340 -0.005 0.000 0.275 214 L C -0.310 176.657 176.870 0.161 0.000 0.998 214 L CA -0.271 54.684 54.840 0.192 0.000 0.820 214 L CB 1.963 44.102 42.059 0.134 0.000 1.270 214 L HN 0.786 nan 8.230 nan 0.000 0.415 215 S N 6.184 121.972 115.700 0.147 0.000 2.478 215 S HA 0.709 5.176 4.470 -0.005 0.000 0.312 215 S C -0.899 173.756 174.600 0.091 0.000 1.094 215 S CA -0.586 57.676 58.200 0.103 0.000 1.081 215 S CB 0.979 64.224 63.200 0.076 0.000 1.007 215 S HN 0.684 nan 8.310 nan 0.000 0.475 216 I N 2.996 123.613 120.570 0.079 0.000 2.827 216 I HA 0.428 4.595 4.170 -0.005 0.000 0.298 216 I C -0.737 175.425 176.117 0.075 0.000 1.235 216 I CA -0.667 60.685 61.300 0.085 0.000 1.021 216 I CB 2.061 40.118 38.000 0.094 0.000 1.259 216 I HN 0.671 nan 8.210 nan 0.000 0.427 217 E N 3.302 123.550 120.200 0.080 0.000 2.383 217 E HA 0.093 4.440 4.350 -0.005 0.000 0.264 217 E C -0.582 176.063 176.600 0.075 0.000 1.050 217 E CA -0.106 56.338 56.400 0.073 0.000 0.896 217 E CB 1.093 30.831 29.700 0.064 0.000 0.982 217 E HN 0.401 nan 8.360 nan 0.000 0.424 218 S N 3.362 119.104 115.700 0.070 0.000 2.416 218 S HA 0.105 4.572 4.470 -0.005 0.000 0.287 218 S C 0.752 175.396 174.600 0.074 0.000 1.139 218 S CA -0.300 57.942 58.200 0.071 0.000 1.058 218 S CB 0.049 63.291 63.200 0.069 0.000 0.967 218 S HN 0.606 nan 8.310 nan 0.000 0.495 219 M N 3.119 122.767 119.600 0.079 0.000 2.848 219 M HA -0.185 4.292 4.480 -0.005 0.000 0.162 219 M C -0.217 176.098 176.300 0.024 0.000 0.676 219 M CA 1.472 56.807 55.300 0.059 0.000 0.620 219 M CB -2.310 30.318 32.600 0.047 0.000 2.258 219 M HN 0.444 nan 8.290 nan 0.000 0.266 220 V N 1.381 121.303 119.914 0.013 0.000 2.577 220 V HA 0.339 4.456 4.120 -0.005 0.000 0.303 220 V C 0.172 176.250 176.094 -0.026 0.000 1.042 220 V CA -0.821 61.463 62.300 -0.027 0.000 0.872 220 V CB 2.025 33.810 31.823 -0.063 0.000 0.998 220 V HN 0.279 nan 8.190 nan 0.000 0.423 221 Q N 2.735 122.509 119.800 -0.044 0.000 2.344 221 Q HA 0.297 4.634 4.340 -0.005 0.000 0.253 221 Q C 1.211 177.165 176.000 -0.077 0.000 1.050 221 Q CA 0.295 56.072 55.803 -0.044 0.000 0.912 221 Q CB 1.498 30.197 28.738 -0.066 0.000 1.258 221 Q HN 0.977 nan 8.270 nan 0.000 0.443 222 G N 2.153 110.918 108.800 -0.058 0.000 2.547 222 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.214 222 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.214 222 G C 1.194 176.076 174.900 -0.030 0.000 1.254 222 G CA 0.730 45.746 45.100 -0.139 0.000 0.817 222 G HN 0.654 nan 8.290 nan 0.000 0.551 223 A N 0.124 123.031 122.820 0.145 0.000 2.067 223 A HA 0.148 4.465 4.320 -0.005 0.000 0.219 223 A C 2.459 180.081 177.584 0.063 0.000 1.158 223 A CA 1.886 54.029 52.037 0.178 0.000 0.661 223 A CB -0.353 18.719 19.000 0.120 0.000 0.801 223 A HN 0.284 nan 8.150 nan 0.000 0.452 224 S N -1.364 114.343 115.700 0.011 0.000 2.603 224 S HA 0.307 4.774 4.470 -0.005 0.000 0.229 224 S C 1.195 175.749 174.600 -0.077 0.000 0.972 224 S CA 0.897 59.077 58.200 -0.033 0.000 0.935 224 S CB -0.091 63.073 63.200 -0.061 0.000 0.769 224 S HN 1.542 nan 8.310 nan 0.000 0.536 225 G N 1.202 109.967 108.800 -0.058 0.000 2.157 225 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.118 225 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.118 225 G C 0.191 175.028 174.900 -0.106 0.000 1.032 225 G CA -0.374 44.687 45.100 -0.067 0.000 0.697 225 G HN 0.200 nan 8.290 nan 0.000 0.495 226 M N -1.249 118.273 119.600 -0.131 0.000 2.297 226 M HA -0.157 4.320 4.480 -0.005 0.000 0.200 226 M C 0.295 176.522 176.300 -0.122 0.000 0.414 226 M CA 0.846 56.056 55.300 -0.149 0.000 0.449 226 M CB -2.290 30.224 32.600 -0.144 0.000 1.436 226 M HN 0.473 nan 8.290 nan 0.000 0.912 227 I N -0.117 120.371 120.570 -0.137 0.000 2.312 227 I HA 0.317 4.484 4.170 -0.005 0.000 0.291 227 I C 0.764 176.837 176.117 -0.073 0.000 1.031 227 I CA -0.701 60.527 61.300 -0.120 0.000 1.293 227 I CB 1.119 38.985 38.000 -0.222 0.000 1.403 227 I HN -0.030 nan 8.210 nan 0.000 0.484 228 V N 7.352 127.239 119.914 -0.044 0.000 2.530 228 V HA 0.213 4.330 4.120 -0.005 0.000 0.282 228 V C 0.596 176.680 176.094 -0.016 0.000 1.048 228 V CA -0.448 61.830 62.300 -0.035 0.000 0.997 228 V CB 1.139 32.938 31.823 -0.039 0.000 0.987 228 V HN 0.663 nan 8.190 nan 0.000 0.477 229 M N 7.769 127.369 119.600 0.000 0.000 2.228 229 M HA 0.240 4.717 4.480 -0.005 0.000 0.351 229 M C -2.037 174.285 176.300 0.036 0.000 1.233 229 M CA -1.283 54.035 55.300 0.031 0.000 1.129 229 M CB 0.624 33.308 32.600 0.140 0.000 1.604 229 M HN 0.428 nan 8.290 nan 0.000 0.457 230 P HA -0.006 nan 4.420 nan 0.000 0.269 230 P C -0.809 176.543 177.300 0.086 0.000 1.209 230 P CA -0.163 62.965 63.100 0.046 0.000 0.776 230 P CB 0.303 32.021 31.700 0.029 0.000 0.876 231 E N 1.929 122.162 120.200 0.055 0.000 2.868 231 E HA 0.118 4.465 4.350 -0.005 0.000 0.246 231 E C 1.281 177.929 176.600 0.079 0.000 0.962 231 E CA 1.576 58.009 56.400 0.055 0.000 0.955 231 E CB -1.064 28.656 29.700 0.034 0.000 0.903 231 E HN 0.793 nan 8.360 nan 0.000 0.524 232 G N 3.389 112.238 108.800 0.081 0.000 2.213 232 G HA2 -0.409 3.548 3.960 -0.005 0.000 0.236 232 G HA3 -0.409 3.548 3.960 -0.005 0.000 0.236 232 G C 0.661 175.616 174.900 0.091 0.000 0.991 232 G CA 0.302 45.445 45.100 0.071 0.000 0.629 232 G HN 0.668 nan 8.290 nan 0.000 0.517 233 Y N 0.941 121.253 120.300 0.021 0.000 2.133 233 Y HA 0.174 4.721 4.550 -0.006 0.000 0.287 233 Y C 2.692 178.608 175.900 0.027 0.000 1.134 233 Y CA 2.150 60.266 58.100 0.025 0.000 1.133 233 Y CB -0.258 38.219 38.460 0.027 0.000 0.987 233 Y HN 0.250 nan 8.280 nan 0.000 0.502 234 L N -0.054 121.109 121.223 -0.099 0.000 2.012 234 L HA -0.268 4.069 4.340 -0.005 0.000 0.210 234 L C 2.624 179.398 176.870 -0.159 0.000 1.073 234 L CA 1.750 56.492 54.840 -0.164 0.000 0.748 234 L CB -0.986 41.073 42.059 0.000 0.000 0.891 234 L HN 0.494 nan 8.230 nan 0.000 0.431 235 A N -0.230 122.542 122.820 -0.081 0.000 1.908 235 A HA -0.171 4.146 4.320 -0.005 0.000 0.218 235 A C 2.307 179.839 177.584 -0.086 0.000 1.181 235 A CA 1.713 53.713 52.037 -0.061 0.000 0.627 235 A CB -1.257 17.729 19.000 -0.023 0.000 0.818 235 A HN 0.519 nan 8.150 nan 0.000 0.445 236 G N -0.538 108.196 108.800 -0.112 0.000 2.446 236 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.217 236 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.217 236 G C 1.690 176.493 174.900 -0.161 0.000 1.168 236 G CA 1.641 46.673 45.100 -0.114 0.000 0.771 236 G HN 0.912 nan 8.290 nan 0.000 0.551 237 V N 1.002 120.728 119.914 -0.312 0.000 2.407 237 V HA -0.123 3.994 4.120 -0.005 0.000 0.248 237 V C 2.743 178.774 176.094 -0.105 0.000 1.055 237 V CA 2.665 64.821 62.300 -0.239 0.000 1.049 237 V CB -0.431 31.181 31.823 -0.350 0.000 0.662 237 V HN 0.391 nan 8.190 nan 0.000 0.455 238 R N 0.903 121.345 120.500 -0.097 0.000 2.083 238 R HA -0.219 4.117 4.340 -0.005 0.000 0.237 238 R C 2.307 178.592 176.300 -0.026 0.000 1.137 238 R CA 2.589 58.660 56.100 -0.048 0.000 0.951 238 R CB -0.957 29.313 30.300 -0.049 0.000 0.851 238 R HN 0.751 nan 8.270 nan 0.000 0.434 239 E N -0.191 119.990 120.200 -0.033 0.000 2.077 239 E HA -0.176 4.171 4.350 -0.005 0.000 0.193 239 E C 1.909 178.511 176.600 0.003 0.000 0.989 239 E CA 1.528 57.916 56.400 -0.020 0.000 0.800 239 E CB -0.116 29.570 29.700 -0.024 0.000 0.746 239 E HN 0.443 nan 8.360 nan 0.000 0.452 240 L N 0.035 121.274 121.223 0.027 0.000 2.093 240 L HA -0.198 4.139 4.340 -0.005 0.000 0.208 240 L C 2.705 179.671 176.870 0.158 0.000 1.085 240 L CA 0.702 55.611 54.840 0.115 0.000 0.755 240 L CB -0.320 41.808 42.059 0.115 0.000 0.904 240 L HN 0.379 nan 8.230 nan 0.000 0.435 241 C N -0.596 118.760 119.300 0.093 0.000 2.432 241 C HA -0.173 4.284 4.460 -0.005 0.000 0.277 241 C C 2.960 178.013 174.990 0.105 0.000 1.249 241 C CA 1.461 60.544 59.018 0.109 0.000 1.725 241 C CB -0.874 26.910 27.740 0.074 0.000 2.028 241 C HN 0.525 nan 8.230 nan 0.000 0.477 242 T N 0.474 115.061 114.554 0.055 0.000 2.622 242 T HA -0.184 4.163 4.350 -0.005 0.000 0.266 242 T C 1.819 176.523 174.700 0.007 0.000 1.047 242 T CA 2.282 64.402 62.100 0.033 0.000 1.159 242 T CB -0.693 68.177 68.868 0.003 0.000 0.863 242 T HN 0.577 nan 8.240 nan 0.000 0.422 243 T N 0.728 115.254 114.554 -0.046 0.000 2.685 243 T HA -0.147 4.200 4.350 -0.005 0.000 0.268 243 T C 1.230 175.747 174.700 -0.305 0.000 1.034 243 T CA 1.427 63.409 62.100 -0.196 0.000 1.149 243 T CB -0.424 68.275 68.868 -0.283 0.000 0.860 243 T HN 0.464 nan 8.240 nan 0.000 0.449 244 Y N 0.882 121.159 120.300 -0.039 0.000 2.493 244 Y HA 0.219 4.766 4.550 -0.005 0.000 0.275 244 Y C 0.655 176.597 175.900 0.070 0.000 1.183 244 Y CA -0.888 57.175 58.100 -0.060 0.000 1.258 244 Y CB -0.044 38.347 38.460 -0.115 0.000 1.108 244 Y HN 0.105 nan 8.280 nan 0.000 0.521 245 D N 0.574 121.086 120.400 0.187 0.000 2.689 245 D HA -0.153 4.483 4.640 -0.005 0.000 0.237 245 D C -0.867 175.605 176.300 0.285 0.000 1.148 245 D CA 0.518 54.664 54.000 0.242 0.000 0.656 245 D CB -0.886 40.066 40.800 0.254 0.000 1.050 245 D HN 0.020 nan 8.370 nan 0.000 0.426 246 V N 0.963 121.025 119.914 0.246 0.000 2.513 246 V HA 0.379 4.496 4.120 -0.005 0.000 0.299 246 V C 0.941 177.186 176.094 0.253 0.000 1.035 246 V CA -0.852 61.592 62.300 0.240 0.000 0.889 246 V CB 2.122 34.039 31.823 0.158 0.000 0.988 246 V HN 0.061 nan 8.190 nan 0.000 0.440 247 L N 4.587 125.997 121.223 0.311 0.000 2.410 247 L HA 0.377 4.713 4.340 -0.005 0.000 0.273 247 L C 0.225 177.176 176.870 0.134 0.000 1.152 247 L CA 0.249 55.195 54.840 0.175 0.000 0.855 247 L CB 0.578 42.715 42.059 0.131 0.000 1.129 247 L HN 0.605 nan 8.230 nan 0.000 0.463 248 M N 5.152 124.795 119.600 0.071 0.000 2.077 248 M HA 0.387 4.864 4.480 -0.005 0.000 0.348 248 M C -0.758 175.566 176.300 0.039 0.000 1.252 248 M CA -0.354 54.979 55.300 0.056 0.000 1.096 248 M CB 0.393 33.007 32.600 0.023 0.000 1.568 248 M HN 0.464 nan 8.290 nan 0.000 0.456 249 I N 5.518 126.127 120.570 0.065 0.000 2.325 249 I HA 0.281 4.448 4.170 -0.005 0.000 0.291 249 I C -0.663 175.476 176.117 0.038 0.000 1.019 249 I CA -0.665 60.664 61.300 0.048 0.000 1.302 249 I CB 1.313 39.356 38.000 0.070 0.000 1.401 249 I HN 0.329 nan 8.210 nan 0.000 0.485 250 V N 5.347 125.271 119.914 0.017 0.000 2.384 250 V HA 0.229 4.346 4.120 -0.005 0.000 0.287 250 V C -0.251 175.862 176.094 0.031 0.000 1.020 250 V CA -0.615 61.695 62.300 0.016 0.000 0.850 250 V CB 1.779 33.591 31.823 -0.018 0.000 0.987 250 V HN 0.597 nan 8.190 nan 0.000 0.436 251 D N 3.962 124.393 120.400 0.053 0.000 2.380 251 D HA 0.225 4.861 4.640 -0.005 0.000 0.230 251 D C 0.459 176.814 176.300 0.091 0.000 1.154 251 D CA -0.115 53.929 54.000 0.075 0.000 0.859 251 D CB 1.133 41.980 40.800 0.079 0.000 1.045 251 D HN 0.548 nan 8.370 nan 0.000 0.495 252 E N 2.980 123.248 120.200 0.113 0.000 2.569 252 E HA 0.061 4.408 4.350 -0.005 0.000 0.205 252 E C 1.560 178.283 176.600 0.205 0.000 1.006 252 E CA -0.060 56.432 56.400 0.154 0.000 0.985 252 E CB 1.012 30.824 29.700 0.187 0.000 1.060 252 E HN 0.320 nan 8.360 nan 0.000 0.460 253 V N 0.872 120.903 119.914 0.195 0.000 2.295 253 V HA -0.249 3.868 4.120 -0.005 0.000 0.246 253 V C 2.340 178.581 176.094 0.246 0.000 1.049 253 V CA 2.337 64.773 62.300 0.226 0.000 1.024 253 V CB -0.460 31.473 31.823 0.184 0.000 0.648 253 V HN 0.318 nan 8.190 nan 0.000 0.447 254 A N 0.448 123.408 122.820 0.233 0.000 1.935 254 A HA -0.112 4.205 4.320 -0.005 0.000 0.214 254 A C 2.377 180.059 177.584 0.162 0.000 1.178 254 A CA 1.817 54.010 52.037 0.260 0.000 0.640 254 A CB -0.674 18.490 19.000 0.273 0.000 0.825 254 A HN 0.602 nan 8.150 nan 0.000 0.447 255 T N -2.554 112.073 114.554 0.121 0.000 3.067 255 T HA 0.310 4.656 4.350 -0.005 0.000 0.257 255 T C 1.143 175.883 174.700 0.067 0.000 1.105 255 T CA 0.470 62.619 62.100 0.080 0.000 1.104 255 T CB -0.490 68.423 68.868 0.075 0.000 0.925 255 T HN 0.434 nan 8.240 nan 0.000 0.498 256 G N 0.715 109.576 108.800 0.101 0.000 2.664 256 G HA2 0.376 4.332 3.960 -0.005 0.000 0.242 256 G HA3 0.376 4.332 3.960 -0.005 0.000 0.242 256 G C -0.353 174.450 174.900 -0.162 0.000 1.225 256 G CA -0.786 44.258 45.100 -0.092 0.000 0.849 256 G HN 0.418 nan 8.290 nan 0.000 0.581 257 F N -0.753 118.872 119.950 -0.542 0.000 2.807 257 F HA -0.196 4.328 4.527 -0.005 0.000 0.297 257 F C 1.756 177.517 175.800 -0.066 0.000 1.024 257 F CA 1.365 59.065 58.000 -0.500 0.000 1.008 257 F CB -1.546 37.214 39.000 -0.400 0.000 1.142 257 F HN 1.614 nan 8.300 nan 0.000 0.829 258 G N -0.545 108.249 108.800 -0.010 0.000 2.184 258 G HA2 -0.470 3.487 3.960 -0.005 0.000 0.264 258 G HA3 -0.470 3.487 3.960 -0.005 0.000 0.264 258 G C 1.080 175.982 174.900 0.002 0.000 0.975 258 G CA 0.849 46.009 45.100 0.100 0.000 0.642 258 G HN 0.742 nan 8.290 nan 0.000 0.536 259 R N 1.321 121.838 120.500 0.029 0.000 2.105 259 R HA -0.055 4.282 4.340 -0.005 0.000 0.239 259 R C 2.593 178.905 176.300 0.020 0.000 1.135 259 R CA 2.916 59.035 56.100 0.032 0.000 0.967 259 R CB -0.859 29.479 30.300 0.063 0.000 0.861 259 R HN 0.769 nan 8.270 nan 0.000 0.442 260 T N -3.825 110.756 114.554 0.044 0.000 3.163 260 T HA 0.314 4.661 4.350 -0.005 0.000 0.252 260 T C 1.079 175.879 174.700 0.168 0.000 1.056 260 T CA 0.184 62.356 62.100 0.120 0.000 0.947 260 T CB 0.314 69.305 68.868 0.204 0.000 1.016 260 T HN 0.444 nan 8.240 nan 0.000 0.554 261 G N 1.075 109.885 108.800 0.015 0.000 2.157 261 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.248 261 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.248 261 G C -0.123 174.730 174.900 -0.078 0.000 0.979 261 G CA -0.018 45.064 45.100 -0.030 0.000 0.650 261 G HN 0.619 nan 8.290 nan 0.000 0.529 262 K N -1.128 119.188 120.400 -0.140 0.000 2.443 262 K HA 0.654 4.971 4.320 -0.005 0.000 0.251 262 K C 0.958 177.440 176.600 -0.198 0.000 0.972 262 K CA -0.896 55.254 56.287 -0.228 0.000 0.833 262 K CB 1.296 33.526 32.500 -0.449 0.000 1.317 262 K HN 0.043 nan 8.250 nan 0.000 0.441 263 M N 0.581 120.045 119.600 -0.226 0.000 2.080 263 M HA -0.002 4.475 4.480 -0.005 0.000 0.260 263 M C -0.428 175.370 176.300 -0.837 0.000 1.068 263 M CA 1.956 56.989 55.300 -0.446 0.000 1.109 263 M CB 0.001 32.363 32.600 -0.396 0.000 1.342 263 M HN 0.436 nan 8.290 nan 0.000 0.405 264 F N -1.377 118.420 119.950 -0.256 0.000 2.540 264 F HA 0.559 5.082 4.527 -0.006 0.000 0.317 264 F C 0.979 176.677 175.800 -0.171 0.000 1.104 264 F CA -0.634 57.215 58.000 -0.252 0.000 0.913 264 F CB 0.990 39.802 39.000 -0.313 0.000 1.170 264 F HN 0.027 nan 8.300 nan 0.000 0.450 265 A N 0.897 123.774 122.820 0.094 0.000 2.076 265 A HA -0.200 4.117 4.320 -0.005 0.000 0.220 265 A C 2.049 179.722 177.584 0.149 0.000 1.160 265 A CA 1.817 53.954 52.037 0.166 0.000 0.653 265 A CB -1.343 17.774 19.000 0.195 0.000 0.801 265 A HN 1.006 nan 8.150 nan 0.000 0.455 266 C N -1.017 118.328 119.300 0.076 0.000 2.449 266 C HA 0.046 4.503 4.460 -0.005 0.000 0.283 266 C C 1.938 176.932 174.990 0.006 0.000 1.453 266 C CA 0.642 59.680 59.018 0.034 0.000 1.779 266 C CB -1.533 26.192 27.740 -0.024 0.000 1.779 266 C HN 0.648 nan 8.230 nan 0.000 0.546 267 E N 0.067 120.246 120.200 -0.035 0.000 2.204 267 E HA -0.152 4.195 4.350 -0.005 0.000 0.194 267 E C 1.872 178.431 176.600 -0.069 0.000 0.989 267 E CA 0.871 57.223 56.400 -0.080 0.000 0.824 267 E CB -0.313 29.306 29.700 -0.135 0.000 0.756 267 E HN 0.757 nan 8.360 nan 0.000 0.477 268 H N 0.756 119.823 119.070 -0.005 0.000 2.422 268 H HA -0.066 4.487 4.556 -0.006 0.000 0.298 268 H C 0.907 176.235 175.328 -0.001 0.000 1.098 268 H CA 1.127 57.173 56.048 -0.002 0.000 1.315 268 H CB 0.272 30.037 29.762 0.004 0.000 1.382 268 H HN 0.250 nan 8.280 nan 0.000 0.523 269 E N 0.522 120.791 120.200 0.115 0.000 2.789 269 E HA 0.055 4.401 4.350 -0.005 0.000 0.208 269 E C -0.367 176.244 176.600 0.019 0.000 0.988 269 E CA -0.337 56.099 56.400 0.058 0.000 1.092 269 E CB 0.404 30.136 29.700 0.053 0.000 1.066 269 E HN 0.274 nan 8.360 nan 0.000 0.465 270 N N 1.145 119.848 118.700 0.005 0.000 2.702 270 N HA -0.169 4.568 4.740 -0.005 0.000 0.255 270 N C -0.276 175.217 175.510 -0.029 0.000 0.983 270 N CA 1.035 54.073 53.050 -0.019 0.000 0.768 270 N CB -1.500 36.976 38.487 -0.018 0.000 0.918 270 N HN 0.242 nan 8.380 nan 0.000 0.540 271 V N -1.081 118.815 119.914 -0.031 0.000 2.481 271 V HA 0.389 4.506 4.120 -0.005 0.000 0.286 271 V C 0.218 176.272 176.094 -0.066 0.000 1.042 271 V CA -0.649 61.625 62.300 -0.043 0.000 0.928 271 V CB 2.085 33.886 31.823 -0.036 0.000 0.986 271 V HN 0.090 nan 8.190 nan 0.000 0.462 272 Q N 6.024 125.783 119.800 -0.069 0.000 2.398 272 Q HA 0.466 4.803 4.340 -0.005 0.000 0.251 272 Q C -2.532 173.418 176.000 -0.083 0.000 0.999 272 Q CA -1.768 53.982 55.803 -0.088 0.000 0.874 272 Q CB 1.336 30.028 28.738 -0.077 0.000 1.215 272 Q HN 0.663 nan 8.270 nan 0.000 0.470 273 P HA 0.066 nan 4.420 nan 0.000 0.272 273 P C 0.191 177.442 177.300 -0.083 0.000 1.240 273 P CA -0.178 62.871 63.100 -0.085 0.000 0.791 273 P CB 1.053 32.689 31.700 -0.108 0.000 0.978 274 D N -0.099 120.261 120.400 -0.066 0.000 2.262 274 D HA 0.091 4.728 4.640 -0.005 0.000 0.212 274 D C 0.416 176.668 176.300 -0.080 0.000 0.964 274 D CA 1.137 55.086 54.000 -0.085 0.000 0.875 274 D CB 0.309 41.050 40.800 -0.097 0.000 0.996 274 D HN 0.211 nan 8.370 nan 0.000 0.497 275 L N 0.560 121.751 121.223 -0.054 0.000 2.386 275 L HA 0.493 4.830 4.340 -0.005 0.000 0.271 275 L C -0.627 176.235 176.870 -0.014 0.000 0.993 275 L CA -0.420 54.399 54.840 -0.035 0.000 0.819 275 L CB 2.992 45.029 42.059 -0.038 0.000 1.294 275 L HN -0.187 nan 8.230 nan 0.000 0.414 276 M N 2.630 122.247 119.600 0.028 0.000 2.267 276 M HA 0.725 5.202 4.480 -0.005 0.000 0.289 276 M C -1.340 175.042 176.300 0.137 0.000 1.043 276 M CA -0.389 54.932 55.300 0.035 0.000 0.928 276 M CB 2.011 34.546 32.600 -0.109 0.000 1.613 276 M HN 0.705 nan 8.290 nan 0.000 0.450 277 A N 3.599 126.481 122.820 0.103 0.000 2.301 277 A HA 0.946 5.262 4.320 -0.005 0.000 0.312 277 A C -0.788 176.911 177.584 0.191 0.000 1.182 277 A CA -0.274 51.840 52.037 0.128 0.000 0.826 277 A CB 0.761 19.820 19.000 0.097 0.000 1.134 277 A HN 0.992 nan 8.150 nan 0.000 0.501 278 A N 1.210 124.177 122.820 0.244 0.000 2.556 278 A HA 0.992 5.309 4.320 -0.005 0.000 0.294 278 A C 0.140 177.932 177.584 0.347 0.000 1.091 278 A CA 0.041 52.299 52.037 0.370 0.000 0.704 278 A CB 1.467 20.811 19.000 0.573 0.000 1.300 278 A HN 2.341 nan 8.150 nan 0.000 0.406 279 G N -0.601 108.446 108.800 0.412 0.000 2.565 279 G HA2 0.457 4.414 3.960 -0.005 0.000 0.142 279 G HA3 0.457 4.414 3.960 -0.005 0.000 0.142 279 G C 0.213 175.247 174.900 0.223 0.000 1.181 279 G CA 0.539 45.801 45.100 0.270 0.000 1.066 279 G HN 0.989 nan 8.290 nan 0.000 0.530 280 K N -1.105 119.378 120.400 0.137 0.000 3.138 280 K HA -0.306 4.011 4.320 -0.005 0.000 0.187 280 K C 1.902 178.525 176.600 0.039 0.000 0.767 280 K CA 2.233 58.581 56.287 0.102 0.000 0.521 280 K CB -1.607 30.988 32.500 0.159 0.000 0.757 280 K HN 1.039 nan 8.250 nan 0.000 0.792 281 G N 0.986 109.829 108.800 0.071 0.000 2.708 281 G HA2 -0.115 3.842 3.960 -0.005 0.000 0.210 281 G HA3 -0.115 3.842 3.960 -0.005 0.000 0.210 281 G C 1.179 175.787 174.900 -0.487 0.000 1.141 281 G CA 0.765 45.838 45.100 -0.046 0.000 0.788 281 G HN 0.492 nan 8.290 nan 0.000 0.531 282 I N 1.330 121.443 120.570 -0.762 0.000 2.335 282 I HA -0.159 4.008 4.170 -0.005 0.000 0.251 282 I C 2.436 178.244 176.117 -0.514 0.000 1.129 282 I CA 1.874 62.462 61.300 -1.186 0.000 1.402 282 I CB 0.205 37.868 38.000 -0.562 0.000 1.069 282 I HN 0.251 nan 8.210 nan 0.000 0.424 283 T N -2.851 111.562 114.554 -0.236 0.000 3.176 283 T HA 0.400 4.747 4.350 -0.005 0.000 0.263 283 T C 1.301 175.974 174.700 -0.045 0.000 1.021 283 T CA 0.150 62.194 62.100 -0.092 0.000 0.905 283 T CB 0.355 69.224 68.868 0.003 0.000 1.057 283 T HN 0.559 nan 8.240 nan 0.000 0.558 284 G N 0.978 109.749 108.800 -0.047 0.000 2.189 284 G HA2 0.021 3.978 3.960 -0.005 0.000 0.267 284 G HA3 0.021 3.978 3.960 -0.005 0.000 0.267 284 G C 1.034 175.992 174.900 0.096 0.000 0.975 284 G CA 0.296 45.414 45.100 0.030 0.000 0.644 284 G HN 1.885 nan 8.290 nan 0.000 0.537 285 G N -2.297 106.567 108.800 0.106 0.000 2.134 285 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.209 285 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.209 285 G C 0.633 175.672 174.900 0.233 0.000 0.993 285 G CA 0.855 46.034 45.100 0.132 0.000 0.669 285 G HN 0.836 nan 8.290 nan 0.000 0.519 286 Y N -0.443 119.858 120.300 0.001 0.000 2.343 286 Y HA 0.580 5.126 4.550 -0.006 0.000 0.294 286 Y C 1.742 177.642 175.900 -0.001 0.000 1.122 286 Y CA 0.775 58.883 58.100 0.014 0.000 1.173 286 Y CB 0.301 38.773 38.460 0.020 0.000 1.077 286 Y HN 0.296 nan 8.280 nan 0.000 0.542 287 L N -0.143 121.167 121.223 0.145 0.000 2.409 287 L HA 0.407 4.744 4.340 -0.005 0.000 0.255 287 L C -2.572 174.317 176.870 0.032 0.000 1.027 287 L CA -2.170 52.706 54.840 0.059 0.000 0.834 287 L CB 2.504 44.599 42.059 0.061 0.000 1.426 287 L HN -0.225 nan 8.230 nan 0.000 0.411 288 P HA 0.323 nan 4.420 nan 0.000 0.280 288 P C -1.176 176.148 177.300 0.039 0.000 1.386 288 P CA 0.028 63.135 63.100 0.011 0.000 0.899 288 P CB 0.239 31.926 31.700 -0.021 0.000 1.098 289 I N 2.542 123.151 120.570 0.066 0.000 2.533 289 I HA 0.650 4.817 4.170 -0.005 0.000 0.290 289 I C -0.075 176.131 176.117 0.149 0.000 1.056 289 I CA -0.859 60.510 61.300 0.114 0.000 1.057 289 I CB 2.091 40.153 38.000 0.104 0.000 1.240 289 I HN 0.268 nan 8.210 nan 0.000 0.423 290 A N 6.001 128.942 122.820 0.201 0.000 2.479 290 A HA 0.940 5.257 4.320 -0.005 0.000 0.296 290 A C -0.972 176.715 177.584 0.172 0.000 1.121 290 A CA -0.567 51.584 52.037 0.191 0.000 0.743 290 A CB 2.317 21.421 19.000 0.174 0.000 1.323 290 A HN 0.607 nan 8.150 nan 0.000 0.415 291 V N -1.818 118.139 119.914 0.072 0.000 2.841 291 V HA 0.832 4.949 4.120 -0.005 0.000 0.310 291 V C -0.621 175.381 176.094 -0.154 0.000 1.090 291 V CA -0.437 61.761 62.300 -0.171 0.000 0.930 291 V CB 1.408 32.925 31.823 -0.509 0.000 1.014 291 V HN 0.798 nan 8.190 nan 0.000 0.425 292 T N 5.107 119.569 114.554 -0.154 0.000 2.756 292 T HA 0.658 5.005 4.350 -0.005 0.000 0.290 292 T C -0.572 173.995 174.700 -0.222 0.000 0.985 292 T CA 0.120 62.158 62.100 -0.103 0.000 0.955 292 T CB 0.345 69.189 68.868 -0.040 0.000 0.930 292 T HN 0.498 nan 8.240 nan 0.000 0.451 293 F N 2.116 122.007 119.950 -0.098 0.000 2.375 293 F HA 0.642 5.167 4.527 -0.004 0.000 0.333 293 F C 0.784 176.506 175.800 -0.130 0.000 1.104 293 F CA -0.580 57.340 58.000 -0.133 0.000 1.149 293 F CB 0.852 39.735 39.000 -0.196 0.000 1.190 293 F HN 0.606 nan 8.300 nan 0.000 0.533 294 A N 0.828 123.688 122.820 0.065 0.000 2.556 294 A HA 0.711 5.028 4.320 -0.005 0.000 0.294 294 A C -0.386 177.187 177.584 -0.018 0.000 1.091 294 A CA -0.706 51.323 52.037 -0.013 0.000 0.704 294 A CB 0.932 19.898 19.000 -0.057 0.000 1.300 294 A HN 0.717 nan 8.150 nan 0.000 0.406 295 T N -1.465 113.061 114.554 -0.047 0.000 2.828 295 T HA 0.364 4.711 4.350 -0.005 0.000 0.290 295 T C 0.750 175.444 174.700 -0.010 0.000 1.019 295 T CA 0.425 62.496 62.100 -0.048 0.000 1.031 295 T CB 1.012 69.837 68.868 -0.072 0.000 1.001 295 T HN 0.652 nan 8.240 nan 0.000 0.531 296 E N -0.056 120.135 120.200 -0.016 0.000 2.208 296 E HA -0.072 4.275 4.350 -0.005 0.000 0.193 296 E C 1.585 178.241 176.600 0.093 0.000 0.988 296 E CA 1.006 57.421 56.400 0.025 0.000 0.828 296 E CB -0.394 29.288 29.700 -0.030 0.000 0.763 296 E HN 0.840 nan 8.360 nan 0.000 0.478 297 D N -0.384 120.041 120.400 0.042 0.000 2.097 297 D HA -0.144 4.493 4.640 -0.005 0.000 0.195 297 D C 1.744 178.125 176.300 0.134 0.000 0.989 297 D CA 1.452 55.488 54.000 0.060 0.000 0.827 297 D CB -0.042 40.761 40.800 0.006 0.000 0.966 297 D HN 0.270 nan 8.370 nan 0.000 0.456 298 I N -0.498 120.107 120.570 0.058 0.000 2.202 298 I HA -0.239 3.927 4.170 -0.005 0.000 0.242 298 I C 2.039 178.363 176.117 0.345 0.000 1.091 298 I CA 0.884 62.255 61.300 0.118 0.000 1.368 298 I CB -0.428 37.507 38.000 -0.108 0.000 1.058 298 I HN 0.135 nan 8.210 nan 0.000 0.410 299 Y N 2.200 122.572 120.300 0.120 0.000 2.114 299 Y HA -0.321 4.225 4.550 -0.006 0.000 0.282 299 Y C 2.448 178.500 175.900 0.253 0.000 1.165 299 Y CA 1.805 59.998 58.100 0.155 0.000 1.148 299 Y CB -0.216 38.278 38.460 0.056 0.000 0.972 299 Y HN -0.015 nan 8.280 nan 0.000 0.504 300 K N -0.207 120.338 120.400 0.242 0.000 2.209 300 K HA -0.101 4.216 4.320 -0.005 0.000 0.204 300 K C 2.055 178.685 176.600 0.051 0.000 1.048 300 K CA 0.867 57.222 56.287 0.113 0.000 0.940 300 K CB -0.303 32.249 32.500 0.088 0.000 0.729 300 K HN 0.406 nan 8.250 nan 0.000 0.451 301 A N -0.037 122.796 122.820 0.021 0.000 2.239 301 A HA -0.023 4.294 4.320 -0.005 0.000 0.209 301 A C 1.059 178.351 177.584 -0.487 0.000 1.171 301 A CA 0.802 52.685 52.037 -0.258 0.000 0.768 301 A CB -0.307 18.435 19.000 -0.429 0.000 0.790 301 A HN 0.230 nan 8.150 nan 0.000 0.478 302 F N -3.254 116.640 119.950 -0.092 0.000 2.706 302 F HA 0.285 4.809 4.527 -0.005 0.000 0.313 302 F C 0.194 175.913 175.800 -0.136 0.000 1.096 302 F CA -0.508 57.420 58.000 -0.119 0.000 1.219 302 F CB 0.266 39.187 39.000 -0.131 0.000 1.051 302 F HN 0.223 nan 8.300 nan 0.000 0.568 303 Y N 1.859 122.087 120.300 -0.120 0.000 2.353 303 Y HA 0.501 5.048 4.550 -0.005 0.000 0.340 303 Y C -0.446 175.413 175.900 -0.068 0.000 0.972 303 Y CA -0.397 57.626 58.100 -0.128 0.000 1.157 303 Y CB 0.345 38.707 38.460 -0.164 0.000 1.157 303 Y HN -0.013 nan 8.280 nan 0.000 0.495 304 D N 2.723 123.019 120.400 -0.173 0.000 2.764 304 D HA 0.108 4.745 4.640 -0.005 0.000 0.293 304 D C -1.851 174.380 176.300 -0.115 0.000 1.287 304 D CA -0.650 53.304 54.000 -0.076 0.000 0.768 304 D CB 1.497 42.261 40.800 -0.060 0.000 1.288 304 D HN 0.502 nan 8.370 nan 0.000 0.426 305 D N 0.662 121.036 120.400 -0.044 0.000 2.350 305 D HA 0.101 4.737 4.640 -0.005 0.000 0.249 305 D C 0.612 176.931 176.300 0.032 0.000 1.119 305 D CA -0.117 53.880 54.000 -0.006 0.000 0.886 305 D CB 0.575 41.384 40.800 0.016 0.000 1.195 305 D HN 0.290 nan 8.370 nan 0.000 0.437 306 Y N 2.201 122.476 120.300 -0.042 0.000 2.283 306 Y HA -0.318 4.228 4.550 -0.006 0.000 0.285 306 Y C 1.865 177.781 175.900 0.027 0.000 1.176 306 Y CA 1.903 59.998 58.100 -0.008 0.000 1.229 306 Y CB 0.015 38.480 38.460 0.009 0.000 0.975 306 Y HN 0.568 nan 8.280 nan 0.000 0.537 307 E N -1.382 118.861 120.200 0.073 0.000 2.268 307 E HA -0.186 4.161 4.350 -0.005 0.000 0.195 307 E C 1.202 177.776 176.600 -0.045 0.000 0.995 307 E CA 1.161 57.577 56.400 0.026 0.000 0.836 307 E CB -0.403 29.330 29.700 0.055 0.000 0.763 307 E HN 0.448 nan 8.360 nan 0.000 0.491 308 N N 1.080 119.743 118.700 -0.061 0.000 2.461 308 N HA 0.075 4.812 4.740 -0.005 0.000 0.188 308 N C 0.266 175.728 175.510 -0.081 0.000 1.134 308 N CA 0.347 53.361 53.050 -0.061 0.000 0.878 308 N CB 0.199 38.655 38.487 -0.051 0.000 0.972 308 N HN 0.218 nan 8.380 nan 0.000 0.456 309 L N -0.393 120.754 121.223 -0.126 0.000 3.730 309 L HA -0.275 4.062 4.340 -0.005 0.000 0.410 309 L C 0.767 177.611 176.870 -0.043 0.000 1.234 309 L CA 0.464 55.256 54.840 -0.080 0.000 0.911 309 L CB -1.157 40.893 42.059 -0.015 0.000 1.942 309 L HN 0.180 nan 8.230 nan 0.000 0.860 310 K N -0.797 119.532 120.400 -0.118 0.000 2.355 310 K HA 0.155 4.471 4.320 -0.005 0.000 0.198 310 K C 0.813 177.378 176.600 -0.058 0.000 1.039 310 K CA -0.014 56.206 56.287 -0.112 0.000 1.075 310 K CB 0.570 32.981 32.500 -0.149 0.000 0.870 310 K HN 0.256 nan 8.250 nan 0.000 0.540 311 T N 1.748 116.151 114.554 -0.252 0.000 2.933 311 T HA -0.083 4.264 4.350 -0.005 0.000 0.306 311 T C -0.254 174.228 174.700 -0.362 0.000 1.045 311 T CA 0.216 62.056 62.100 -0.433 0.000 1.143 311 T CB 0.073 68.372 68.868 -0.948 0.000 1.003 311 T HN -0.003 nan 8.240 nan 0.000 0.540 312 F N 4.939 124.760 119.950 -0.213 0.000 2.509 312 F HA 0.333 4.859 4.527 -0.002 0.000 0.350 312 F C -0.377 175.350 175.800 -0.122 0.000 1.220 312 F CA -1.957 55.968 58.000 -0.124 0.000 1.151 312 F CB -0.809 37.964 39.000 -0.377 0.000 1.379 312 F HN 0.456 nan 8.300 nan 0.000 0.610 313 F N 5.142 125.004 119.950 -0.147 0.000 2.661 313 F HA 0.241 4.766 4.527 -0.004 0.000 0.356 313 F C 0.017 175.290 175.800 -0.879 0.000 1.244 313 F CA -0.023 57.763 58.000 -0.356 0.000 1.290 313 F CB -0.811 38.015 39.000 -0.291 0.000 1.677 313 F HN 0.419 nan 8.300 nan 0.000 0.649 314 H N -0.673 118.197 119.070 -0.333 0.000 3.017 314 H HA 0.828 5.381 4.556 -0.005 0.000 0.346 314 H C 0.193 175.514 175.328 -0.013 0.000 1.286 314 H CA -1.002 54.875 56.048 -0.285 0.000 1.120 314 H CB 1.942 31.319 29.762 -0.640 0.000 1.860 314 H HN 0.443 nan 8.280 nan 0.000 0.542 315 G N -0.136 108.723 108.800 0.100 0.000 2.369 315 G HA2 0.380 4.337 3.960 -0.005 0.000 0.295 315 G HA3 0.380 4.337 3.960 -0.005 0.000 0.295 315 G C -1.814 172.924 174.900 -0.270 0.000 1.298 315 G CA -0.298 44.713 45.100 -0.148 0.000 0.940 315 G HN 0.970 nan 8.290 nan 0.000 0.536 316 H N -2.803 116.329 119.070 0.103 0.000 3.480 316 H HA 0.785 5.337 4.556 -0.007 0.000 0.302 316 H C 1.455 176.793 175.328 0.017 0.000 1.623 316 H CA 0.189 56.273 56.048 0.060 0.000 1.183 316 H CB 0.202 30.009 29.762 0.076 0.000 1.766 316 H HN 0.458 nan 8.280 nan 0.000 0.726 317 S N -1.023 114.780 115.700 0.172 0.000 2.335 317 S HA -0.059 4.408 4.470 -0.005 0.000 0.217 317 S C 0.728 175.201 174.600 -0.212 0.000 1.032 317 S CA 1.190 59.343 58.200 -0.078 0.000 0.985 317 S CB -0.260 62.832 63.200 -0.180 0.000 0.896 317 S HN 0.494 nan 8.310 nan 0.000 0.445 318 Y N 2.020 122.307 120.300 -0.022 0.000 2.583 318 Y HA 0.296 4.842 4.550 -0.007 0.000 0.294 318 Y C 0.730 176.660 175.900 0.050 0.000 1.170 318 Y CA -0.408 57.564 58.100 -0.214 0.000 1.265 318 Y CB -0.629 37.657 38.460 -0.288 0.000 1.119 318 Y HN 0.029 nan 8.280 nan 0.000 0.522 319 T N 0.870 115.553 114.554 0.215 0.000 2.905 319 T HA 0.182 4.529 4.350 -0.005 0.000 0.299 319 T C 1.142 175.860 174.700 0.029 0.000 1.024 319 T CA 1.232 63.411 62.100 0.132 0.000 1.151 319 T CB 0.032 68.910 68.868 0.016 0.000 0.987 319 T HN 0.753 nan 8.240 nan 0.000 0.535 320 G N 3.554 112.237 108.800 -0.196 0.000 2.305 320 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.287 320 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.287 320 G C 0.129 174.903 174.900 -0.210 0.000 1.036 320 G CA 0.161 44.906 45.100 -0.591 0.000 0.887 320 G HN 0.951 nan 8.290 nan 0.000 0.505 321 N N -0.440 118.278 118.700 0.029 0.000 2.357 321 N HA 0.199 4.936 4.740 -0.005 0.000 0.257 321 N C 1.646 177.190 175.510 0.055 0.000 1.250 321 N CA 0.541 53.729 53.050 0.230 0.000 0.862 321 N CB 0.418 39.021 38.487 0.193 0.000 1.066 321 N HN 0.473 nan 8.380 nan 0.000 0.468 322 Q N 2.141 121.978 119.800 0.062 0.000 2.096 322 Q HA -0.096 4.241 4.340 -0.005 0.000 0.204 322 Q C 1.382 177.393 176.000 0.018 0.000 0.982 322 Q CA 1.299 57.102 55.803 0.001 0.000 0.850 322 Q CB -0.128 28.607 28.738 -0.004 0.000 0.901 322 Q HN 0.617 nan 8.270 nan 0.000 0.422 323 L N -0.432 120.820 121.223 0.049 0.000 2.046 323 L HA -0.077 4.260 4.340 -0.005 0.000 0.208 323 L C 2.178 179.069 176.870 0.034 0.000 1.077 323 L CA 2.172 57.037 54.840 0.041 0.000 0.747 323 L CB -1.284 40.803 42.059 0.047 0.000 0.896 323 L HN 0.331 nan 8.230 nan 0.000 0.432 324 G N -2.025 106.792 108.800 0.029 0.000 2.402 324 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.216 324 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.216 324 G C 1.669 176.573 174.900 0.007 0.000 1.162 324 G CA 0.914 46.028 45.100 0.023 0.000 0.777 324 G HN 0.460 nan 8.290 nan 0.000 0.539 325 C N 0.862 120.152 119.300 -0.018 0.000 2.440 325 C HA 0.240 4.697 4.460 -0.005 0.000 0.278 325 C C 3.502 178.490 174.990 -0.003 0.000 1.295 325 C CA 0.640 59.644 59.018 -0.022 0.000 1.738 325 C CB -0.841 26.849 27.740 -0.084 0.000 1.987 325 C HN 0.563 nan 8.230 nan 0.000 0.492 326 A N -0.169 122.649 122.820 -0.003 0.000 1.877 326 A HA -0.149 4.168 4.320 -0.005 0.000 0.216 326 A C 2.372 179.951 177.584 -0.008 0.000 1.186 326 A CA 2.072 54.109 52.037 -0.001 0.000 0.620 326 A CB -0.967 18.036 19.000 0.005 0.000 0.822 326 A HN 0.369 nan 8.150 nan 0.000 0.443 327 V N -0.367 119.542 119.914 -0.009 0.000 2.548 327 V HA -0.070 4.047 4.120 -0.005 0.000 0.249 327 V C 2.766 178.828 176.094 -0.054 0.000 1.055 327 V CA 1.965 64.238 62.300 -0.045 0.000 1.065 327 V CB -0.622 31.179 31.823 -0.036 0.000 0.681 327 V HN 0.601 nan 8.190 nan 0.000 0.462 328 A N -0.294 122.508 122.820 -0.030 0.000 1.902 328 A HA -0.163 4.154 4.320 -0.005 0.000 0.217 328 A C 2.151 179.728 177.584 -0.012 0.000 1.181 328 A CA 2.079 54.092 52.037 -0.040 0.000 0.623 328 A CB -0.602 18.387 19.000 -0.019 0.000 0.818 328 A HN 0.550 nan 8.150 nan 0.000 0.443 329 L N -1.004 120.224 121.223 0.008 0.000 2.046 329 L HA -0.203 4.134 4.340 -0.005 0.000 0.208 329 L C 2.693 179.574 176.870 0.018 0.000 1.077 329 L CA 1.791 56.645 54.840 0.023 0.000 0.747 329 L CB -0.313 41.759 42.059 0.022 0.000 0.896 329 L HN 0.457 nan 8.230 nan 0.000 0.432 330 E N 0.294 120.490 120.200 -0.006 0.000 2.072 330 E HA -0.218 4.129 4.350 -0.005 0.000 0.190 330 E C 1.856 178.453 176.600 -0.004 0.000 0.982 330 E CA 1.249 57.637 56.400 -0.021 0.000 0.803 330 E CB -0.247 29.419 29.700 -0.058 0.000 0.755 330 E HN 0.347 nan 8.360 nan 0.000 0.453 331 N N -0.010 118.699 118.700 0.015 0.000 2.094 331 N HA -0.196 4.540 4.740 -0.005 0.000 0.191 331 N C 1.835 177.530 175.510 0.308 0.000 1.023 331 N CA 1.414 54.559 53.050 0.158 0.000 0.857 331 N CB -0.142 38.404 38.487 0.098 0.000 1.013 331 N HN 0.253 nan 8.380 nan 0.000 0.426 332 L N 0.437 121.752 121.223 0.153 0.000 2.156 332 L HA -0.012 4.325 4.340 -0.005 0.000 0.208 332 L C 2.679 179.660 176.870 0.185 0.000 1.095 332 L CA 0.732 55.661 54.840 0.149 0.000 0.770 332 L CB -0.404 41.687 42.059 0.053 0.000 0.914 332 L HN 0.223 nan 8.230 nan 0.000 0.439 333 A N 0.315 123.205 122.820 0.115 0.000 1.933 333 A HA -0.153 4.164 4.320 -0.005 0.000 0.218 333 A C 2.220 179.853 177.584 0.081 0.000 1.175 333 A CA 1.250 53.334 52.037 0.078 0.000 0.628 333 A CB -0.541 18.478 19.000 0.032 0.000 0.814 333 A HN 0.343 nan 8.150 nan 0.000 0.444 334 L N -2.190 119.076 121.223 0.072 0.000 2.056 334 L HA -0.156 4.181 4.340 -0.005 0.000 0.207 334 L C 2.445 179.376 176.870 0.101 0.000 1.078 334 L CA 1.204 56.043 54.840 -0.001 0.000 0.749 334 L CB -0.656 41.244 42.059 -0.265 0.000 0.901 334 L HN 0.345 nan 8.230 nan 0.000 0.433 335 F N 0.730 120.740 119.950 0.100 0.000 2.115 335 F HA -0.305 4.218 4.527 -0.005 0.000 0.300 335 F C 2.635 178.455 175.800 0.034 0.000 1.092 335 F CA 1.930 59.978 58.000 0.080 0.000 1.245 335 F CB -0.222 38.818 39.000 0.066 0.000 0.995 335 F HN 0.085 nan 8.300 nan 0.000 0.481 336 E N -0.202 120.120 120.200 0.204 0.000 2.051 336 E HA -0.113 4.234 4.350 -0.005 0.000 0.189 336 E C 2.277 178.911 176.600 0.056 0.000 0.979 336 E CA 1.400 57.867 56.400 0.111 0.000 0.803 336 E CB -0.298 29.456 29.700 0.090 0.000 0.761 336 E HN 0.238 nan 8.360 nan 0.000 0.451 337 S N -0.806 114.917 115.700 0.038 0.000 2.561 337 S HA 0.026 4.493 4.470 -0.005 0.000 0.225 337 S C 1.405 176.001 174.600 -0.007 0.000 0.977 337 S CA 0.662 58.867 58.200 0.009 0.000 0.926 337 S CB 0.094 63.292 63.200 -0.003 0.000 0.769 337 S HN 0.181 nan 8.310 nan 0.000 0.533 338 E N 1.800 121.992 120.200 -0.013 0.000 2.660 338 E HA 0.121 4.467 4.350 -0.005 0.000 0.216 338 E C -0.403 176.172 176.600 -0.041 0.000 0.986 338 E CA -0.137 56.244 56.400 -0.033 0.000 1.037 338 E CB 0.079 29.747 29.700 -0.054 0.000 1.041 338 E HN 0.602 nan 8.360 nan 0.000 0.480 339 N N 1.523 120.211 118.700 -0.020 0.000 2.759 339 N HA -0.239 4.498 4.740 -0.005 0.000 0.277 339 N C 0.525 175.989 175.510 -0.076 0.000 0.982 339 N CA 0.458 53.495 53.050 -0.021 0.000 0.833 339 N CB -0.927 37.553 38.487 -0.011 0.000 0.927 339 N HN 0.252 nan 8.380 nan 0.000 0.573 340 I N 0.028 120.505 120.570 -0.155 0.000 2.208 340 I HA -0.215 3.952 4.170 -0.005 0.000 0.245 340 I C 2.329 178.306 176.117 -0.233 0.000 1.097 340 I CA 0.756 61.863 61.300 -0.321 0.000 1.363 340 I CB -1.004 36.481 38.000 -0.859 0.000 1.051 340 I HN 0.365 nan 8.210 nan 0.000 0.413 341 V N 0.879 120.736 119.914 -0.095 0.000 2.307 341 V HA -0.208 3.908 4.120 -0.005 0.000 0.245 341 V C 2.473 178.514 176.094 -0.089 0.000 1.045 341 V CA 1.552 63.818 62.300 -0.057 0.000 1.024 341 V CB -0.631 31.207 31.823 0.025 0.000 0.651 341 V HN 0.401 nan 8.190 nan 0.000 0.449 342 E N 0.641 120.805 120.200 -0.059 0.000 2.204 342 E HA -0.262 4.085 4.350 -0.005 0.000 0.195 342 E C 2.180 178.744 176.600 -0.060 0.000 0.990 342 E CA 1.571 57.941 56.400 -0.049 0.000 0.821 342 E CB -0.161 29.523 29.700 -0.027 0.000 0.750 342 E HN 0.857 nan 8.360 nan 0.000 0.477 343 Q N -0.009 119.739 119.800 -0.086 0.000 2.402 343 Q HA 0.087 4.424 4.340 -0.005 0.000 0.206 343 Q C 2.092 177.998 176.000 -0.156 0.000 0.919 343 Q CA 0.265 56.020 55.803 -0.081 0.000 0.923 343 Q CB -0.015 28.693 28.738 -0.049 0.000 1.048 343 Q HN -0.027 nan 8.270 nan 0.000 0.515 344 V N 1.827 121.561 119.914 -0.300 0.000 2.343 344 V HA -0.275 3.842 4.120 -0.005 0.000 0.247 344 V C 2.504 178.404 176.094 -0.324 0.000 1.051 344 V CA 2.057 63.986 62.300 -0.620 0.000 1.036 344 V CB -0.755 30.634 31.823 -0.724 0.000 0.654 344 V HN 0.551 nan 8.190 nan 0.000 0.451 345 A N -0.986 121.741 122.820 -0.157 0.000 1.933 345 A HA -0.193 4.124 4.320 -0.005 0.000 0.218 345 A C 2.250 179.842 177.584 0.012 0.000 1.175 345 A CA 1.586 53.598 52.037 -0.042 0.000 0.628 345 A CB -0.390 18.595 19.000 -0.024 0.000 0.814 345 A HN 0.497 nan 8.150 nan 0.000 0.444 346 E N 0.138 120.341 120.200 0.006 0.000 2.031 346 E HA -0.165 4.182 4.350 -0.005 0.000 0.193 346 E C 1.970 178.631 176.600 0.102 0.000 0.994 346 E CA 1.405 57.833 56.400 0.047 0.000 0.800 346 E CB -0.258 29.462 29.700 0.033 0.000 0.752 346 E HN 0.560 nan 8.360 nan 0.000 0.447 347 K N 0.308 120.789 120.400 0.134 0.000 2.280 347 K HA -0.012 4.305 4.320 -0.005 0.000 0.202 347 K C 2.113 178.907 176.600 0.324 0.000 1.047 347 K CA 0.851 57.288 56.287 0.251 0.000 0.942 347 K CB -0.005 32.725 32.500 0.383 0.000 0.739 347 K HN -0.076 nan 8.250 nan 0.000 0.457 348 S N 0.656 116.550 115.700 0.322 0.000 2.423 348 S HA -0.109 4.358 4.470 -0.005 0.000 0.231 348 S C 1.473 176.190 174.600 0.196 0.000 1.014 348 S CA 1.109 59.489 58.200 0.301 0.000 0.965 348 S CB -0.054 63.282 63.200 0.227 0.000 0.785 348 S HN 0.279 nan 8.310 nan 0.000 0.495 349 K N 1.222 121.720 120.400 0.163 0.000 2.002 349 K HA -0.088 4.228 4.320 -0.005 0.000 0.209 349 K C 1.990 178.744 176.600 0.256 0.000 1.048 349 K CA 1.357 57.734 56.287 0.150 0.000 0.930 349 K CB -0.089 32.497 32.500 0.144 0.000 0.714 349 K HN 0.082 nan 8.250 nan 0.000 0.438 350 K N 0.971 121.538 120.400 0.279 0.000 2.217 350 K HA -0.006 4.310 4.320 -0.005 0.000 0.202 350 K C 1.852 178.612 176.600 0.267 0.000 1.051 350 K CA 0.571 57.060 56.287 0.337 0.000 0.952 350 K CB -0.179 32.448 32.500 0.212 0.000 0.736 350 K HN 0.064 nan 8.250 nan 0.000 0.453 351 L N 0.749 122.090 121.223 0.198 0.000 2.083 351 L HA -0.242 4.095 4.340 -0.005 0.000 0.209 351 L C 2.538 179.471 176.870 0.105 0.000 1.083 351 L CA 1.570 56.492 54.840 0.137 0.000 0.752 351 L CB -0.339 41.795 42.059 0.126 0.000 0.899 351 L HN 0.491 nan 8.230 nan 0.000 0.433 352 H N -0.211 118.851 119.070 -0.013 0.000 2.321 352 H HA -0.282 4.271 4.556 -0.005 0.000 0.295 352 H C 2.092 177.305 175.328 -0.192 0.000 1.102 352 H CA 2.554 58.502 56.048 -0.166 0.000 1.266 352 H CB -0.304 29.245 29.762 -0.356 0.000 1.363 352 H HN 0.370 nan 8.280 nan 0.000 0.492 353 F N 0.446 120.425 119.950 0.048 0.000 2.206 353 F HA -0.073 4.451 4.527 -0.005 0.000 0.298 353 F C 2.872 178.638 175.800 -0.057 0.000 1.090 353 F CA 0.367 58.360 58.000 -0.012 0.000 1.323 353 F CB -0.227 38.819 39.000 0.075 0.000 1.028 353 F HN 0.047 nan 8.300 nan 0.000 0.492 354 L N -0.280 121.018 121.223 0.126 0.000 2.042 354 L HA -0.248 4.088 4.340 -0.005 0.000 0.210 354 L C 2.259 179.104 176.870 -0.040 0.000 1.076 354 L CA 1.267 56.126 54.840 0.031 0.000 0.749 354 L CB -0.712 41.354 42.059 0.011 0.000 0.893 354 L HN 0.212 nan 8.230 nan 0.000 0.432 355 L N -1.143 120.033 121.223 -0.078 0.000 2.156 355 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 355 L C 2.570 179.371 176.870 -0.116 0.000 1.095 355 L CA 0.595 55.366 54.840 -0.114 0.000 0.770 355 L CB -0.262 41.731 42.059 -0.111 0.000 0.914 355 L HN 0.241 nan 8.230 nan 0.000 0.439 356 Q N 0.190 119.894 119.800 -0.159 0.000 2.123 356 Q HA -0.212 4.124 4.340 -0.005 0.000 0.199 356 Q C 1.690 177.702 176.000 0.020 0.000 0.966 356 Q CA 1.677 57.425 55.803 -0.091 0.000 0.845 356 Q CB -0.113 28.489 28.738 -0.226 0.000 0.907 356 Q HN 0.478 nan 8.270 nan 0.000 0.439 357 D N -0.536 119.870 120.400 0.010 0.000 2.144 357 D HA -0.187 4.450 4.640 -0.005 0.000 0.199 357 D C 1.754 178.056 176.300 0.004 0.000 0.984 357 D CA 0.868 54.878 54.000 0.017 0.000 0.834 357 D CB -0.238 40.570 40.800 0.014 0.000 0.955 357 D HN 0.335 nan 8.370 nan 0.000 0.465 358 L N -0.152 121.057 121.223 -0.023 0.000 2.079 358 L HA -0.193 4.144 4.340 -0.005 0.000 0.210 358 L C 2.281 179.144 176.870 -0.011 0.000 1.081 358 L CA 1.293 56.106 54.840 -0.046 0.000 0.752 358 L CB -0.567 41.432 42.059 -0.101 0.000 0.896 358 L HN 0.321 nan 8.230 nan 0.000 0.433 359 H N -0.249 118.782 119.070 -0.066 0.000 2.541 359 H HA -0.109 4.444 4.556 -0.005 0.000 0.289 359 H C 1.942 177.246 175.328 -0.039 0.000 1.054 359 H CA 1.045 57.059 56.048 -0.056 0.000 1.250 359 H CB 0.239 29.960 29.762 -0.068 0.000 1.369 359 H HN 0.432 nan 8.280 nan 0.000 0.578 360 A N 0.469 123.347 122.820 0.097 0.000 2.067 360 A HA 0.048 4.365 4.320 -0.005 0.000 0.217 360 A C 1.320 178.919 177.584 0.026 0.000 1.156 360 A CA -0.121 51.942 52.037 0.043 0.000 0.683 360 A CB -0.318 18.688 19.000 0.009 0.000 0.808 360 A HN 0.234 nan 8.150 nan 0.000 0.455 361 L N 0.821 122.061 121.223 0.029 0.000 2.499 361 L HA 0.088 4.425 4.340 -0.005 0.000 0.273 361 L C -1.114 175.776 176.870 0.033 0.000 1.195 361 L CA -1.343 53.519 54.840 0.037 0.000 0.882 361 L CB 0.411 42.507 42.059 0.060 0.000 1.133 361 L HN 0.152 nan 8.230 nan 0.000 0.483 362 P HA -0.154 nan 4.420 nan 0.000 0.223 362 P C 0.588 177.703 177.300 -0.308 0.000 1.144 362 P CA 1.528 64.532 63.100 -0.160 0.000 0.783 362 P CB 0.112 31.676 31.700 -0.226 0.000 0.771 363 H N -2.085 117.039 119.070 0.089 0.000 2.674 363 H HA 0.221 4.774 4.556 -0.005 0.000 0.274 363 H C -0.048 175.334 175.328 0.090 0.000 1.121 363 H CA -0.314 55.799 56.048 0.109 0.000 1.132 363 H CB 0.439 30.317 29.762 0.193 0.000 1.606 363 H HN -0.157 nan 8.280 nan 0.000 0.558 364 V N 1.712 121.690 119.914 0.107 0.000 2.353 364 V HA 0.183 4.300 4.120 -0.005 0.000 0.264 364 V C 1.339 177.421 176.094 -0.020 0.000 1.049 364 V CA 0.216 62.517 62.300 0.002 0.000 0.896 364 V CB 0.953 32.724 31.823 -0.087 0.000 1.025 364 V HN 0.628 nan 8.190 nan 0.000 0.475 365 G N 3.541 112.336 108.800 -0.008 0.000 2.453 365 G HA2 0.024 3.980 3.960 -0.005 0.000 0.215 365 G HA3 0.024 3.980 3.960 -0.005 0.000 0.215 365 G C 0.157 174.942 174.900 -0.192 0.000 1.147 365 G CA 0.361 45.496 45.100 0.059 0.000 0.802 365 G HN 0.631 nan 8.290 nan 0.000 0.535 366 D N -1.198 118.910 120.400 -0.487 0.000 2.736 366 D HA 0.431 5.068 4.640 -0.005 0.000 0.223 366 D C -1.358 174.636 176.300 -0.510 0.000 1.231 366 D CA -0.628 52.983 54.000 -0.648 0.000 0.818 366 D CB 1.746 41.808 40.800 -1.231 0.000 1.587 366 D HN -0.192 nan 8.370 nan 0.000 0.463 367 I N 2.845 123.170 120.570 -0.409 0.000 2.436 367 I HA 0.441 4.608 4.170 -0.005 0.000 0.289 367 I C -0.142 175.905 176.117 -0.116 0.000 1.010 367 I CA -0.531 60.615 61.300 -0.257 0.000 1.098 367 I CB 1.567 39.424 38.000 -0.239 0.000 1.266 367 I HN 0.359 nan 8.210 nan 0.000 0.434 368 R N 4.785 125.233 120.500 -0.086 0.000 2.670 368 R HA 0.667 5.003 4.340 -0.005 0.000 0.289 368 R C -0.814 175.470 176.300 -0.027 0.000 0.965 368 R CA -0.807 55.268 56.100 -0.042 0.000 0.899 368 R CB 2.958 33.232 30.300 -0.043 0.000 1.173 368 R HN 0.590 nan 8.270 nan 0.000 0.456 369 Q N 2.688 122.484 119.800 -0.006 0.000 2.320 369 Q HA 0.416 4.752 4.340 -0.005 0.000 0.272 369 Q C -2.052 173.946 176.000 -0.003 0.000 1.023 369 Q CA -0.875 54.933 55.803 0.009 0.000 0.855 369 Q CB 2.073 30.840 28.738 0.049 0.000 1.367 369 Q HN 0.427 nan 8.270 nan 0.000 0.406 370 L N 4.328 125.544 121.223 -0.011 0.000 2.518 370 L HA 0.686 5.023 4.340 -0.005 0.000 0.262 370 L C 0.140 177.027 176.870 0.029 0.000 0.982 370 L CA 1.234 56.054 54.840 -0.034 0.000 0.873 370 L CB 1.185 43.181 42.059 -0.106 0.000 1.198 370 L HN 0.906 nan 8.230 nan 0.000 0.427 371 G N 3.827 112.674 108.800 0.078 0.000 2.556 371 G HA2 -0.349 3.608 3.960 -0.005 0.000 0.283 371 G HA3 -0.349 3.608 3.960 -0.005 0.000 0.283 371 G C 0.282 175.375 174.900 0.321 0.000 1.177 371 G CA 0.465 45.647 45.100 0.137 0.000 0.978 371 G HN 0.410 nan 8.290 nan 0.000 0.554 372 F N 1.219 121.139 119.950 -0.050 0.000 2.663 372 F HA 0.549 5.072 4.527 -0.006 0.000 0.299 372 F C 1.398 177.099 175.800 -0.164 0.000 1.143 372 F CA 0.150 58.080 58.000 -0.117 0.000 1.387 372 F CB -0.029 38.894 39.000 -0.128 0.000 1.019 372 F HN 0.240 nan 8.300 nan 0.000 0.523 373 M N 0.725 120.350 119.600 0.041 0.000 2.055 373 M HA 0.386 4.862 4.480 -0.005 0.000 0.346 373 M C -1.292 174.963 176.300 -0.075 0.000 1.074 373 M CA 0.215 55.465 55.300 -0.082 0.000 1.009 373 M CB 0.070 32.614 32.600 -0.093 0.000 1.423 373 M HN 0.036 nan 8.290 nan 0.000 0.410 374 C N 2.031 121.282 119.300 -0.081 0.000 2.971 374 C HA 1.032 5.488 4.460 -0.005 0.000 0.310 374 C C 0.233 175.217 174.990 -0.011 0.000 1.285 374 C CA -0.934 58.078 59.018 -0.010 0.000 1.593 374 C CB 1.623 29.422 27.740 0.099 0.000 2.076 374 C HN 0.941 nan 8.230 nan 0.000 0.472 375 G N -0.218 108.575 108.800 -0.012 0.000 2.766 375 G HA2 0.711 4.668 3.960 -0.005 0.000 0.297 375 G HA3 0.711 4.668 3.960 -0.005 0.000 0.297 375 G C -1.484 173.385 174.900 -0.051 0.000 1.431 375 G CA -0.137 44.951 45.100 -0.020 0.000 1.042 375 G HN 1.270 nan 8.290 nan 0.000 0.542 376 A N 1.537 124.330 122.820 -0.046 0.000 2.328 376 A HA 0.710 5.027 4.320 -0.005 0.000 0.318 376 A C -0.035 177.514 177.584 -0.058 0.000 1.347 376 A CA -0.566 51.415 52.037 -0.094 0.000 0.842 376 A CB 0.773 19.716 19.000 -0.094 0.000 1.148 376 A HN 0.707 nan 8.150 nan 0.000 0.499 377 E N 3.623 123.773 120.200 -0.084 0.000 2.223 377 E HA 0.411 4.757 4.350 -0.005 0.000 0.282 377 E C -0.870 175.751 176.600 0.033 0.000 1.046 377 E CA -0.284 56.113 56.400 -0.005 0.000 0.857 377 E CB 0.434 30.140 29.700 0.008 0.000 1.055 377 E HN 0.665 nan 8.360 nan 0.000 0.409 378 L N 4.215 125.505 121.223 0.112 0.000 2.357 378 L HA 0.567 4.904 4.340 -0.005 0.000 0.273 378 L C -0.336 176.694 176.870 0.266 0.000 1.080 378 L CA -0.880 54.075 54.840 0.193 0.000 0.803 378 L CB 1.501 43.686 42.059 0.209 0.000 1.174 378 L HN 0.401 nan 8.230 nan 0.000 0.443 379 V N 2.474 122.552 119.914 0.273 0.000 2.932 379 V HA 0.258 4.374 4.120 -0.005 0.000 0.307 379 V C 0.676 176.699 176.094 -0.118 0.000 1.147 379 V CA -0.538 61.823 62.300 0.101 0.000 0.951 379 V CB 2.500 34.408 31.823 0.143 0.000 1.031 379 V HN 0.771 nan 8.190 nan 0.000 0.426 380 R N 1.714 121.896 120.500 -0.530 0.000 2.152 380 R HA 0.008 4.345 4.340 -0.005 0.000 0.232 380 R C 0.203 176.477 176.300 -0.044 0.000 1.117 380 R CA 1.405 57.119 56.100 -0.644 0.000 0.981 380 R CB 0.226 30.178 30.300 -0.580 0.000 0.870 380 R HN 0.859 nan 8.270 nan 0.000 0.451 381 S N -2.319 113.346 115.700 -0.058 0.000 2.558 381 S HA 0.262 4.729 4.470 -0.005 0.000 0.277 381 S C -0.451 174.132 174.600 -0.028 0.000 1.143 381 S CA -1.136 57.026 58.200 -0.063 0.000 0.865 381 S CB 1.782 64.951 63.200 -0.053 0.000 1.102 381 S HN -0.023 nan 8.310 nan 0.000 0.454 382 K N 0.730 121.116 120.400 -0.024 0.000 2.128 382 K HA -0.005 4.312 4.320 -0.005 0.000 0.202 382 K C 1.656 178.273 176.600 0.029 0.000 1.050 382 K CA 1.102 57.410 56.287 0.036 0.000 0.966 382 K CB -0.129 32.394 32.500 0.038 0.000 0.759 382 K HN 0.769 nan 8.250 nan 0.000 0.454 383 E N 0.776 120.975 120.200 -0.003 0.000 2.085 383 E HA -0.198 4.149 4.350 -0.005 0.000 0.194 383 E C 1.913 178.497 176.600 -0.027 0.000 0.994 383 E CA 1.632 58.025 56.400 -0.012 0.000 0.801 383 E CB -0.917 28.771 29.700 -0.019 0.000 0.743 383 E HN 0.187 nan 8.360 nan 0.000 0.453 384 T N -0.104 114.431 114.554 -0.032 0.000 3.023 384 T HA -0.049 4.298 4.350 -0.005 0.000 0.266 384 T C 0.813 175.474 174.700 -0.065 0.000 1.093 384 T CA 1.176 63.248 62.100 -0.047 0.000 1.129 384 T CB -0.235 68.608 68.868 -0.041 0.000 0.899 384 T HN 0.291 nan 8.240 nan 0.000 0.491 385 K N 0.862 121.237 120.400 -0.042 0.000 3.281 385 K HA -0.191 4.125 4.320 -0.005 0.000 0.308 385 K C 0.118 176.696 176.600 -0.036 0.000 1.218 385 K CA 0.983 57.246 56.287 -0.040 0.000 0.923 385 K CB -1.375 30.982 32.500 -0.238 0.000 1.222 385 K HN 0.686 nan 8.250 nan 0.000 0.440 386 E N 2.130 122.302 120.200 -0.047 0.000 2.415 386 E HA 0.011 4.358 4.350 -0.005 0.000 0.260 386 E C -2.111 174.455 176.600 -0.056 0.000 1.016 386 E CA -1.531 54.839 56.400 -0.049 0.000 0.924 386 E CB 0.600 30.267 29.700 -0.055 0.000 0.961 386 E HN 0.012 nan 8.360 nan 0.000 0.459 387 P HA -0.027 nan 4.420 nan 0.000 0.271 387 P C -0.863 176.434 177.300 -0.005 0.000 1.218 387 P CA 0.110 63.226 63.100 0.026 0.000 0.780 387 P CB 0.300 32.052 31.700 0.087 0.000 0.901 388 Y N 2.400 122.739 120.300 0.065 0.000 2.702 388 Y HA 0.032 4.579 4.550 -0.005 0.000 0.336 388 Y C -0.882 175.043 175.900 0.042 0.000 1.235 388 Y CA -1.134 56.992 58.100 0.044 0.000 1.492 388 Y CB -0.904 37.574 38.460 0.030 0.000 1.308 388 Y HN 0.339 nan 8.280 nan 0.000 0.589 389 P HA -0.065 nan 4.420 nan 0.000 0.265 389 P C -0.126 177.252 177.300 0.130 0.000 1.187 389 P CA 0.329 63.508 63.100 0.131 0.000 0.766 389 P CB 0.972 32.733 31.700 0.101 0.000 0.820 390 A N 2.723 125.602 122.820 0.098 0.000 1.969 390 A HA -0.223 4.094 4.320 -0.005 0.000 0.218 390 A C 1.892 179.512 177.584 0.060 0.000 1.169 390 A CA 1.913 54.000 52.037 0.083 0.000 0.635 390 A CB -1.441 17.602 19.000 0.072 0.000 0.810 390 A HN 0.591 nan 8.150 nan 0.000 0.445 391 D N -0.663 119.769 120.400 0.054 0.000 4.269 391 D HA -0.291 4.346 4.640 -0.005 0.000 0.343 391 D C 1.870 178.190 176.300 0.033 0.000 1.351 391 D CA 2.553 56.579 54.000 0.043 0.000 1.052 391 D CB -0.066 40.765 40.800 0.053 0.000 0.912 391 D HN 0.378 nan 8.370 nan 0.000 0.642 392 R N -0.319 120.201 120.500 0.032 0.000 2.280 392 R HA 0.084 4.421 4.340 -0.005 0.000 0.207 392 R C 0.493 176.778 176.300 -0.025 0.000 1.043 392 R CA 0.463 56.559 56.100 -0.007 0.000 1.006 392 R CB -0.106 30.173 30.300 -0.034 0.000 0.885 392 R HN 0.347 nan 8.270 nan 0.000 0.467 393 R N 0.430 120.935 120.500 0.008 0.000 3.423 393 R HA -0.151 4.185 4.340 -0.005 0.000 0.271 393 R C 0.845 177.150 176.300 0.009 0.000 1.093 393 R CA 0.387 56.518 56.100 0.051 0.000 0.730 393 R CB -1.835 28.530 30.300 0.108 0.000 1.190 393 R HN 0.181 nan 8.270 nan 0.000 0.437 394 I N -0.724 119.793 120.570 -0.087 0.000 2.142 394 I HA -0.159 4.007 4.170 -0.005 0.000 0.240 394 I C 2.693 178.766 176.117 -0.074 0.000 1.078 394 I CA 2.192 63.377 61.300 -0.191 0.000 1.343 394 I CB -1.442 36.303 38.000 -0.426 0.000 1.046 394 I HN 0.445 nan 8.210 nan 0.000 0.405 395 G N -0.150 108.654 108.800 0.007 0.000 2.491 395 G HA2 -0.356 3.601 3.960 -0.005 0.000 0.218 395 G HA3 -0.356 3.601 3.960 -0.005 0.000 0.218 395 G C 1.790 176.736 174.900 0.077 0.000 1.180 395 G CA 1.010 46.141 45.100 0.051 0.000 0.774 395 G HN 0.337 nan 8.290 nan 0.000 0.562 396 Y N 2.651 122.945 120.300 -0.010 0.000 2.114 396 Y HA -0.217 4.330 4.550 -0.005 0.000 0.282 396 Y C 2.880 178.764 175.900 -0.028 0.000 1.165 396 Y CA 2.343 60.439 58.100 -0.007 0.000 1.148 396 Y CB -0.092 38.369 38.460 0.001 0.000 0.972 396 Y HN 0.326 nan 8.280 nan 0.000 0.504 397 K N -1.313 119.002 120.400 -0.141 0.000 2.296 397 K HA -0.010 4.306 4.320 -0.005 0.000 0.200 397 K C 1.908 178.392 176.600 -0.194 0.000 1.048 397 K CA 1.313 57.462 56.287 -0.230 0.000 0.966 397 K CB -0.682 31.736 32.500 -0.136 0.000 0.754 397 K HN 0.262 nan 8.250 nan 0.000 0.466 398 V N 2.755 122.585 119.914 -0.141 0.000 2.307 398 V HA -0.269 3.848 4.120 -0.005 0.000 0.245 398 V C 2.858 178.879 176.094 -0.121 0.000 1.045 398 V CA 2.240 64.473 62.300 -0.112 0.000 1.024 398 V CB -0.558 31.222 31.823 -0.073 0.000 0.651 398 V HN 0.552 nan 8.190 nan 0.000 0.449 399 S N 0.247 115.868 115.700 -0.130 0.000 2.370 399 S HA -0.210 4.257 4.470 -0.005 0.000 0.226 399 S C 1.959 176.445 174.600 -0.189 0.000 1.033 399 S CA 1.559 59.677 58.200 -0.135 0.000 1.011 399 S CB -0.573 62.575 63.200 -0.086 0.000 0.852 399 S HN 0.317 nan 8.310 nan 0.000 0.457 400 L N 1.882 122.926 121.223 -0.298 0.000 2.056 400 L HA 0.148 4.485 4.340 -0.005 0.000 0.207 400 L C 2.677 179.454 176.870 -0.156 0.000 1.078 400 L CA 1.884 56.561 54.840 -0.271 0.000 0.749 400 L CB -1.205 40.616 42.059 -0.397 0.000 0.901 400 L HN 0.390 nan 8.230 nan 0.000 0.433 401 K N -0.411 119.902 120.400 -0.144 0.000 2.032 401 K HA -0.181 4.135 4.320 -0.005 0.000 0.209 401 K C 2.079 178.643 176.600 -0.060 0.000 1.048 401 K CA 1.728 57.959 56.287 -0.094 0.000 0.927 401 K CB -0.223 32.219 32.500 -0.096 0.000 0.712 401 K HN 0.165 nan 8.250 nan 0.000 0.441 402 M N -0.189 119.373 119.600 -0.064 0.000 2.149 402 M HA -0.166 4.311 4.480 -0.005 0.000 0.261 402 M C 2.390 178.701 176.300 0.019 0.000 1.064 402 M CA 1.767 57.047 55.300 -0.032 0.000 1.102 402 M CB -0.257 32.312 32.600 -0.051 0.000 1.369 402 M HN 0.152 nan 8.290 nan 0.000 0.408 403 R N 0.812 121.314 120.500 0.003 0.000 2.080 403 R HA -0.160 4.177 4.340 -0.005 0.000 0.236 403 R C 1.900 178.304 176.300 0.173 0.000 1.137 403 R CA 1.856 58.012 56.100 0.094 0.000 0.943 403 R CB -0.180 30.108 30.300 -0.020 0.000 0.846 403 R HN 0.366 nan 8.270 nan 0.000 0.431 404 E N -0.145 120.092 120.200 0.061 0.000 2.086 404 E HA -0.221 4.126 4.350 -0.005 0.000 0.200 404 E C 1.492 178.104 176.600 0.021 0.000 1.012 404 E CA 1.246 57.665 56.400 0.032 0.000 0.812 404 E CB -0.098 29.596 29.700 -0.011 0.000 0.743 404 E HN 0.203 nan 8.360 nan 0.000 0.453 405 L N -0.408 120.829 121.223 0.023 0.000 2.622 405 L HA 0.040 4.377 4.340 -0.005 0.000 0.233 405 L C 1.290 178.191 176.870 0.052 0.000 1.156 405 L CA 1.351 56.204 54.840 0.022 0.000 0.866 405 L CB -0.717 41.349 42.059 0.013 0.000 0.980 405 L HN 0.284 nan 8.230 nan 0.000 0.448 406 G N 0.063 108.908 108.800 0.075 0.000 2.204 406 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.244 406 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.244 406 G C 0.107 175.165 174.900 0.263 0.000 1.062 406 G CA 0.467 45.604 45.100 0.061 0.000 0.798 406 G HN 0.326 nan 8.290 nan 0.000 0.496 407 M N 0.088 119.860 119.600 0.286 0.000 2.324 407 M HA 0.687 5.164 4.480 -0.005 0.000 0.288 407 M C -0.995 175.358 176.300 0.088 0.000 1.097 407 M CA -0.883 54.562 55.300 0.241 0.000 0.928 407 M CB 1.398 34.081 32.600 0.139 0.000 1.648 407 M HN 0.068 nan 8.290 nan 0.000 0.460 408 L N 3.395 124.613 121.223 -0.009 0.000 2.307 408 L HA 0.782 5.119 4.340 -0.005 0.000 0.282 408 L C -0.053 176.466 176.870 -0.584 0.000 1.051 408 L CA -0.401 54.233 54.840 -0.344 0.000 0.804 408 L CB 1.829 43.617 42.059 -0.451 0.000 1.197 408 L HN 0.783 nan 8.230 nan 0.000 0.431 409 T N 1.921 116.086 114.554 -0.648 0.000 2.769 409 T HA 0.402 4.749 4.350 -0.005 0.000 0.306 409 T C -1.463 173.085 174.700 -0.253 0.000 1.400 409 T CA -0.696 61.086 62.100 -0.529 0.000 1.007 409 T CB 2.046 70.883 68.868 -0.052 0.000 1.392 409 T HN 0.623 nan 8.240 nan 0.000 0.500 410 R N 2.106 122.723 120.500 0.194 0.000 2.393 410 R HA 0.568 4.905 4.340 -0.005 0.000 0.315 410 R C -2.576 173.877 176.300 0.255 0.000 0.952 410 R CA -2.099 54.176 56.100 0.292 0.000 0.842 410 R CB 1.553 32.128 30.300 0.458 0.000 1.163 410 R HN 0.377 nan 8.270 nan 0.000 0.450 411 P HA 0.095 nan 4.420 nan 0.000 0.275 411 P C -0.931 176.470 177.300 0.169 0.000 1.228 411 P CA -0.391 62.805 63.100 0.160 0.000 0.786 411 P CB 0.868 32.652 31.700 0.139 0.000 0.927 412 L N 2.810 124.122 121.223 0.150 0.000 2.313 412 L HA 0.345 4.681 4.340 -0.005 0.000 0.273 412 L C 1.554 178.484 176.870 0.100 0.000 1.028 412 L CA 0.347 55.263 54.840 0.127 0.000 0.871 412 L CB -0.441 41.695 42.059 0.129 0.000 1.242 412 L HN 0.831 nan 8.230 nan 0.000 0.434 413 G N 4.013 112.872 108.800 0.097 0.000 2.622 413 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.307 413 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.307 413 G C 0.439 175.401 174.900 0.103 0.000 1.226 413 G CA 0.445 45.603 45.100 0.097 0.000 0.997 413 G HN 0.511 nan 8.290 nan 0.000 0.551 414 D N 0.659 121.126 120.400 0.111 0.000 2.395 414 D HA 0.376 5.013 4.640 -0.005 0.000 0.226 414 D C 0.449 176.812 176.300 0.104 0.000 1.146 414 D CA 0.156 54.224 54.000 0.114 0.000 0.830 414 D CB 0.495 41.392 40.800 0.162 0.000 0.958 414 D HN 0.301 nan 8.370 nan 0.000 0.501 415 V N 2.301 122.269 119.914 0.091 0.000 2.383 415 V HA 0.178 4.295 4.120 -0.005 0.000 0.275 415 V C 0.248 176.384 176.094 0.070 0.000 1.036 415 V CA -0.718 61.622 62.300 0.067 0.000 0.889 415 V CB 1.754 33.608 31.823 0.052 0.000 0.985 415 V HN -0.013 nan 8.190 nan 0.000 0.459 416 I N 4.665 125.266 120.570 0.051 0.000 2.337 416 I HA 0.426 4.593 4.170 -0.005 0.000 0.291 416 I C 0.760 176.928 176.117 0.085 0.000 1.046 416 I CA -0.262 61.075 61.300 0.062 0.000 1.324 416 I CB 0.850 38.863 38.000 0.022 0.000 1.409 416 I HN 0.661 nan 8.210 nan 0.000 0.494 417 A N 7.079 129.984 122.820 0.143 0.000 2.363 417 A HA 0.522 4.839 4.320 -0.005 0.000 0.270 417 A C -0.829 176.904 177.584 0.248 0.000 1.121 417 A CA -0.180 51.950 52.037 0.156 0.000 0.800 417 A CB 0.281 19.414 19.000 0.221 0.000 1.052 417 A HN 0.498 nan 8.150 nan 0.000 0.493 418 F N 3.102 123.047 119.950 -0.007 0.000 2.513 418 F HA 0.594 5.118 4.527 -0.005 0.000 0.358 418 F C -1.303 174.487 175.800 -0.017 0.000 1.118 418 F CA -1.299 56.698 58.000 -0.005 0.000 1.037 418 F CB 1.300 40.267 39.000 -0.056 0.000 1.276 418 F HN 0.267 nan 8.300 nan 0.000 0.446 419 L N 8.748 129.812 121.223 -0.265 0.000 2.488 419 L HA 0.414 4.751 4.340 -0.005 0.000 0.250 419 L C -2.391 174.341 176.870 -0.229 0.000 1.280 419 L CA -1.429 53.252 54.840 -0.265 0.000 0.929 419 L CB 1.217 43.203 42.059 -0.123 0.000 1.200 419 L HN 0.312 nan 8.230 nan 0.000 0.495 420 P HA 0.301 nan 4.420 nan 0.000 0.276 420 P C -2.655 174.627 177.300 -0.029 0.000 1.244 420 P CA -1.841 61.065 63.100 -0.323 0.000 0.801 420 P CB 0.206 31.529 31.700 -0.628 0.000 1.006 421 P HA -0.027 nan 4.420 nan 0.000 0.264 421 P C 0.928 178.356 177.300 0.213 0.000 1.179 421 P CA 0.294 63.464 63.100 0.116 0.000 0.763 421 P CB 0.073 31.835 31.700 0.104 0.000 0.806 422 L N 3.078 124.387 121.223 0.143 0.000 2.353 422 L HA -0.129 4.207 4.340 -0.005 0.000 0.220 422 L C 2.199 179.113 176.870 0.074 0.000 1.133 422 L CA 1.782 56.669 54.840 0.077 0.000 0.798 422 L CB -1.638 40.306 42.059 -0.192 0.000 0.922 422 L HN 0.408 nan 8.230 nan 0.000 0.445 423 A N -1.788 121.074 122.820 0.070 0.000 2.208 423 A HA 0.060 4.377 4.320 -0.005 0.000 0.209 423 A C 1.411 179.085 177.584 0.149 0.000 1.161 423 A CA 0.057 52.149 52.037 0.092 0.000 0.782 423 A CB -0.454 18.604 19.000 0.096 0.000 0.816 423 A HN 0.289 nan 8.150 nan 0.000 0.477 424 S N 1.663 117.485 115.700 0.203 0.000 2.593 424 S HA 0.233 4.700 4.470 -0.005 0.000 0.300 424 S C 0.889 175.594 174.600 0.175 0.000 1.267 424 S CA 0.556 58.860 58.200 0.173 0.000 1.065 424 S CB 0.185 63.440 63.200 0.092 0.000 0.807 424 S HN 0.719 nan 8.310 nan 0.000 0.499 425 T N 0.457 115.092 114.554 0.134 0.000 2.816 425 T HA 0.545 4.892 4.350 -0.005 0.000 0.282 425 T C 1.490 176.253 174.700 0.105 0.000 0.993 425 T CA -0.460 61.711 62.100 0.118 0.000 0.994 425 T CB 0.892 69.817 68.868 0.097 0.000 1.025 425 T HN 0.533 nan 8.240 nan 0.000 0.529 426 A N 1.018 123.897 122.820 0.099 0.000 1.940 426 A HA -0.125 4.192 4.320 -0.005 0.000 0.219 426 A C 2.338 179.958 177.584 0.061 0.000 1.176 426 A CA 1.664 53.752 52.037 0.086 0.000 0.631 426 A CB -0.882 18.168 19.000 0.083 0.000 0.814 426 A HN 0.980 nan 8.150 nan 0.000 0.446 427 E N 0.161 120.396 120.200 0.060 0.000 2.152 427 E HA -0.197 4.150 4.350 -0.005 0.000 0.192 427 E C 1.576 178.202 176.600 0.044 0.000 0.983 427 E CA 1.274 57.703 56.400 0.048 0.000 0.818 427 E CB -0.470 29.263 29.700 0.054 0.000 0.758 427 E HN 0.784 nan 8.360 nan 0.000 0.467 428 E N 1.238 121.480 120.200 0.070 0.000 2.072 428 E HA -0.070 4.277 4.350 -0.005 0.000 0.191 428 E C 2.400 178.992 176.600 -0.014 0.000 0.985 428 E CA 0.753 57.198 56.400 0.075 0.000 0.801 428 E CB -0.145 29.653 29.700 0.163 0.000 0.750 428 E HN 0.195 nan 8.360 nan 0.000 0.452 429 L N 1.173 122.406 121.223 0.016 0.000 2.013 429 L HA -0.252 4.085 4.340 -0.005 0.000 0.212 429 L C 2.773 179.619 176.870 -0.040 0.000 1.073 429 L CA 1.650 56.506 54.840 0.026 0.000 0.753 429 L CB -0.767 41.291 42.059 -0.002 0.000 0.890 429 L HN 0.221 nan 8.230 nan 0.000 0.432 430 S N -0.771 114.904 115.700 -0.042 0.000 2.402 430 S HA -0.179 4.288 4.470 -0.005 0.000 0.229 430 S C 1.703 176.229 174.600 -0.125 0.000 1.021 430 S CA 1.083 59.241 58.200 -0.070 0.000 0.974 430 S CB -0.377 62.807 63.200 -0.026 0.000 0.800 430 S HN 0.481 nan 8.310 nan 0.000 0.484 431 E N 0.982 121.096 120.200 -0.143 0.000 2.110 431 E HA -0.044 4.303 4.350 -0.005 0.000 0.193 431 E C 2.129 178.497 176.600 -0.388 0.000 0.988 431 E CA 1.451 57.720 56.400 -0.218 0.000 0.804 431 E CB -0.289 29.298 29.700 -0.188 0.000 0.745 431 E HN 0.588 nan 8.360 nan 0.000 0.458 432 M N 0.175 119.505 119.600 -0.451 0.000 2.200 432 M HA -0.109 4.368 4.480 -0.005 0.000 0.265 432 M C 2.356 178.357 176.300 -0.499 0.000 1.066 432 M CA 0.831 55.846 55.300 -0.474 0.000 1.127 432 M CB 0.107 32.559 32.600 -0.247 0.000 1.379 432 M HN 0.003 nan 8.290 nan 0.000 0.420 433 V N 0.474 120.102 119.914 -0.477 0.000 2.343 433 V HA -0.237 3.880 4.120 -0.005 0.000 0.247 433 V C 2.623 178.546 176.094 -0.286 0.000 1.051 433 V CA 1.990 64.013 62.300 -0.462 0.000 1.036 433 V CB -1.187 30.443 31.823 -0.322 0.000 0.654 433 V HN 0.506 nan 8.190 nan 0.000 0.451 434 A N -0.238 122.455 122.820 -0.211 0.000 1.933 434 A HA -0.172 4.145 4.320 -0.005 0.000 0.218 434 A C 2.182 179.690 177.584 -0.126 0.000 1.175 434 A CA 1.871 53.824 52.037 -0.139 0.000 0.628 434 A CB -0.504 18.434 19.000 -0.103 0.000 0.814 434 A HN 0.522 nan 8.150 nan 0.000 0.444 435 I N -1.339 119.137 120.570 -0.156 0.000 2.233 435 I HA -0.241 3.926 4.170 -0.005 0.000 0.243 435 I C 2.712 178.759 176.117 -0.117 0.000 1.093 435 I CA 1.433 62.666 61.300 -0.113 0.000 1.380 435 I CB -0.241 37.695 38.000 -0.106 0.000 1.067 435 I HN 0.388 nan 8.210 nan 0.000 0.413 436 M N 0.665 120.153 119.600 -0.187 0.000 2.082 436 M HA -0.303 4.174 4.480 -0.005 0.000 0.258 436 M C 2.401 178.630 176.300 -0.119 0.000 1.069 436 M CA 1.926 57.119 55.300 -0.179 0.000 1.102 436 M CB -0.173 32.246 32.600 -0.301 0.000 1.336 436 M HN 0.087 nan 8.290 nan 0.000 0.404 437 K N -0.118 120.210 120.400 -0.120 0.000 2.002 437 K HA -0.280 4.037 4.320 -0.005 0.000 0.209 437 K C 2.006 178.607 176.600 0.000 0.000 1.048 437 K CA 2.108 58.357 56.287 -0.064 0.000 0.930 437 K CB -0.362 32.091 32.500 -0.077 0.000 0.714 437 K HN 0.447 nan 8.250 nan 0.000 0.438 438 Q N 0.013 119.811 119.800 -0.004 0.000 2.133 438 Q HA -0.236 4.101 4.340 -0.005 0.000 0.208 438 Q C 1.813 177.842 176.000 0.048 0.000 0.991 438 Q CA 2.068 57.902 55.803 0.051 0.000 0.867 438 Q CB -0.258 28.491 28.738 0.018 0.000 0.911 438 Q HN 0.453 nan 8.270 nan 0.000 0.417 439 A N 0.461 123.277 122.820 -0.007 0.000 1.898 439 A HA -0.114 4.203 4.320 -0.005 0.000 0.216 439 A C 2.010 179.574 177.584 -0.032 0.000 1.181 439 A CA 1.265 53.282 52.037 -0.033 0.000 0.620 439 A CB -0.572 18.396 19.000 -0.052 0.000 0.819 439 A HN 0.497 nan 8.150 nan 0.000 0.442 440 I N -1.034 119.529 120.570 -0.010 0.000 2.226 440 I HA -0.280 3.886 4.170 -0.005 0.000 0.245 440 I C 2.548 178.696 176.117 0.052 0.000 1.100 440 I CA 1.826 63.131 61.300 0.008 0.000 1.374 440 I CB -0.517 37.496 38.000 0.021 0.000 1.057 440 I HN 0.593 nan 8.210 nan 0.000 0.413 441 H N 1.454 120.521 119.070 -0.006 0.000 2.267 441 H HA -0.203 4.350 4.556 -0.005 0.000 0.297 441 H C 2.065 177.396 175.328 0.004 0.000 1.080 441 H CA 2.210 58.266 56.048 0.015 0.000 1.278 441 H CB -0.184 29.581 29.762 0.005 0.000 1.365 441 H HN 0.308 nan 8.280 nan 0.000 0.489 442 E N -0.505 119.511 120.200 -0.307 0.000 2.051 442 E HA -0.128 4.219 4.350 -0.005 0.000 0.192 442 E C 2.529 178.996 176.600 -0.222 0.000 0.991 442 E CA 1.339 57.529 56.400 -0.349 0.000 0.799 442 E CB -0.054 29.531 29.700 -0.190 0.000 0.748 442 E HN 0.282 nan 8.360 nan 0.000 0.449 443 V N 0.682 120.502 119.914 -0.155 0.000 2.295 443 V HA -0.246 3.871 4.120 -0.005 0.000 0.246 443 V C 2.356 178.347 176.094 -0.171 0.000 1.049 443 V CA 2.087 64.297 62.300 -0.151 0.000 1.024 443 V CB -0.429 31.306 31.823 -0.146 0.000 0.648 443 V HN 0.333 nan 8.190 nan 0.000 0.447 444 T N -0.162 114.303 114.554 -0.149 0.000 2.809 444 T HA -0.121 4.225 4.350 -0.005 0.000 0.260 444 T C 1.959 176.567 174.700 -0.153 0.000 1.039 444 T CA 1.639 63.637 62.100 -0.170 0.000 1.141 444 T CB -0.276 68.573 68.868 -0.032 0.000 0.869 444 T HN 0.692 nan 8.240 nan 0.000 0.437 445 S N 0.856 116.535 115.700 -0.034 0.000 2.571 445 S HA 0.027 4.494 4.470 -0.005 0.000 0.245 445 S C 1.536 176.128 174.600 -0.014 0.000 0.976 445 S CA 0.497 58.723 58.200 0.042 0.000 0.954 445 S CB -0.371 62.836 63.200 0.010 0.000 0.756 445 S HN 0.356 nan 8.310 nan 0.000 0.535 446 L N 0.787 121.966 121.223 -0.074 0.000 2.817 446 L HA 0.279 4.616 4.340 -0.005 0.000 0.248 446 L C 0.700 177.538 176.870 -0.053 0.000 1.133 446 L CA 0.341 55.141 54.840 -0.066 0.000 0.935 446 L CB -0.289 41.712 42.059 -0.097 0.000 1.266 446 L HN 0.504 nan 8.230 nan 0.000 0.535 447 E N 0.000 120.162 120.200 -0.064 0.000 2.725 447 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 447 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 447 E CB 0.000 29.753 29.700 0.088 0.000 0.812 447 E HN 0.000 nan 8.360 nan 0.000 0.440