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 3alx_1_A DATA FIRST_RESID 32 DATA SEQUENCE cPKIVQQLGS DVLLPLTHER INTSMNKSIH IVVTMAKSLE NSVENKIVSL DATA SEQUENCE DPSEAGPPRY LKDRYRFYLE HLSLAIYEST KKDEGWYFMT LEKNISVQRF DATA SEQUENCE cLHLKLYEXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXcSGP TTIRGQFSNM SLSLLDLYLG RGYNVSSIVT MTSQGMYGGT DATA SEQUENCE YLVEKPXXXX XXXXXXXXSM YRVFEVGVIR NPGLGAPVFH MTNYLEQPVS DATA SEQUENCE NDLSNcMVAL GELKLAALcH GEDSITIPYQ GSGKGVSFQL VKLGVWKSPT DATA SEQUENCE DMQSWVPLST DDPVIDRLYL SSHRGVIADN QAKWAVPTTR TDDKLRMETc DATA SEQUENCE FQQAcKGKIQ ALcENPEWAP LKDNRIPSYG VLSVDLSLTV ELKIKIASGF DATA SEQUENCE GPLITHGSGM DLYKSNHNNV YWLTIPPMKN LALGVINTLE WIPRFKVSPY DATA SEQUENCE RFTVPIKEAG GDcHAPTYLP AEVDGDVKLS SNLVILPGQD LQYVLATYDT DATA SEQUENCE SRVEHAVVYY VYSPSRSFSY FYPFRLPIKG VPIELQVEcF TWDQKLWcRH DATA SEQUENCE FCVLADSESG GHITHSGMVG MGVSc 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 32 c HA 0.000 nan 4.570 nan 0.000 0.325 32 c C 0.000 174.183 174.090 0.154 0.000 1.270 32 c CA 0.000 56.455 56.329 0.210 0.000 1.963 32 c CB 0.000 42.708 42.510 0.330 0.000 2.134 33 P HA 0.130 nan 4.420 nan 0.000 0.266 33 P C -0.950 176.304 177.300 -0.078 0.000 1.186 33 P CA 0.463 63.504 63.100 -0.098 0.000 0.767 33 P CB 0.452 31.883 31.700 -0.448 0.000 0.820 34 K N 3.923 124.291 120.400 -0.054 0.000 2.274 34 K HA 0.548 4.875 4.320 0.012 0.000 0.262 34 K C -0.744 175.783 176.600 -0.121 0.000 0.961 34 K CA -0.756 55.501 56.287 -0.049 0.000 0.833 34 K CB 0.585 33.125 32.500 0.067 0.000 1.102 34 K HN 0.555 nan 8.250 nan 0.000 0.436 35 I N 1.466 121.925 120.570 -0.185 0.000 2.730 35 I HA 0.585 4.762 4.170 0.012 0.000 0.298 35 I C -0.762 175.269 176.117 -0.143 0.000 1.089 35 I CA -1.144 60.082 61.300 -0.124 0.000 1.041 35 I CB 2.094 40.041 38.000 -0.089 0.000 1.235 35 I HN 0.409 nan 8.210 nan 0.000 0.423 36 V N 2.096 121.975 119.914 -0.059 0.000 2.919 36 V HA 0.793 4.920 4.120 0.012 0.000 0.316 36 V C -0.777 175.384 176.094 0.112 0.000 1.077 36 V CA -0.206 62.102 62.300 0.014 0.000 0.977 36 V CB 1.815 33.664 31.823 0.043 0.000 1.039 36 V HN 0.963 nan 8.190 nan 0.000 0.441 37 Q N 0.226 120.142 119.800 0.193 0.000 2.687 37 Q HA 0.378 4.725 4.340 0.012 0.000 0.295 37 Q C -1.521 174.289 176.000 -0.317 0.000 0.920 37 Q CA -0.751 55.115 55.803 0.106 0.000 0.766 37 Q CB 1.644 30.356 28.738 -0.043 0.000 1.467 37 Q HN 0.832 nan 8.270 nan 0.000 0.415 38 Q N 1.657 121.197 119.800 -0.433 0.000 2.239 38 Q HA -0.018 4.329 4.340 0.012 0.000 0.286 38 Q C 1.057 176.784 176.000 -0.454 0.000 1.102 38 Q CA 0.184 55.574 55.803 -0.689 0.000 0.936 38 Q CB 0.458 29.014 28.738 -0.304 0.000 1.127 38 Q HN 0.624 nan 8.270 nan 0.000 0.380 39 L N 4.797 125.725 121.223 -0.491 0.000 2.158 39 L HA -0.253 4.094 4.340 0.012 0.000 0.249 39 L C 1.644 178.414 176.870 -0.167 0.000 1.097 39 L CA 2.866 57.550 54.840 -0.260 0.000 0.844 39 L CB -1.330 40.612 42.059 -0.195 0.000 0.940 39 L HN 0.851 nan 8.230 nan 0.000 0.436 40 G N -0.632 108.092 108.800 -0.126 0.000 2.740 40 G HA2 -0.054 3.912 3.960 0.012 0.000 0.208 40 G HA3 -0.054 3.912 3.960 0.012 0.000 0.208 40 G C 0.671 175.526 174.900 -0.074 0.000 1.148 40 G CA 0.730 45.779 45.100 -0.084 0.000 0.795 40 G HN 0.814 nan 8.290 nan 0.000 0.526 41 S N -0.358 115.283 115.700 -0.098 0.000 2.626 41 S HA 0.225 4.702 4.470 0.012 0.000 0.257 41 S C -0.420 174.154 174.600 -0.044 0.000 1.288 41 S CA -0.590 57.568 58.200 -0.070 0.000 0.980 41 S CB 1.213 64.358 63.200 -0.092 0.000 0.975 41 S HN 0.017 nan 8.310 nan 0.000 0.577 42 D N 1.558 121.953 120.400 -0.008 0.000 2.428 42 D HA 0.372 5.019 4.640 0.012 0.000 0.221 42 D C -0.041 176.239 176.300 -0.034 0.000 1.123 42 D CA -0.298 53.720 54.000 0.031 0.000 0.869 42 D CB 0.959 41.851 40.800 0.154 0.000 1.032 42 D HN 0.572 nan 8.370 nan 0.000 0.506 43 V N 0.699 120.558 119.914 -0.092 0.000 2.567 43 V HA 0.531 4.658 4.120 0.012 0.000 0.289 43 V C -0.239 175.781 176.094 -0.122 0.000 1.049 43 V CA -0.886 61.349 62.300 -0.108 0.000 0.969 43 V CB 1.579 33.319 31.823 -0.138 0.000 0.995 43 V HN 0.264 nan 8.190 nan 0.000 0.471 44 L N 7.131 128.295 121.223 -0.099 0.000 2.366 44 L HA 0.691 5.038 4.340 0.012 0.000 0.266 44 L C -0.761 176.055 176.870 -0.090 0.000 1.010 44 L CA -0.469 54.316 54.840 -0.091 0.000 0.879 44 L CB 1.005 43.007 42.059 -0.096 0.000 1.228 44 L HN 0.827 nan 8.230 nan 0.000 0.439 45 L N 4.071 125.241 121.223 -0.090 0.000 2.296 45 L HA 0.820 5.167 4.340 0.012 0.000 0.286 45 L C -2.439 174.418 176.870 -0.021 0.000 1.023 45 L CA -1.689 53.108 54.840 -0.072 0.000 0.812 45 L CB 1.066 43.043 42.059 -0.137 0.000 1.223 45 L HN 0.380 nan 8.230 nan 0.000 0.421 46 P HA 0.126 nan 4.420 nan 0.000 0.284 46 P C 0.551 177.884 177.300 0.056 0.000 1.343 46 P CA -0.494 62.613 63.100 0.012 0.000 0.826 46 P CB 1.431 33.117 31.700 -0.024 0.000 0.956 47 L N 2.026 123.297 121.223 0.080 0.000 2.103 47 L HA -0.121 4.226 4.340 0.012 0.000 0.215 47 L C 1.649 178.559 176.870 0.066 0.000 1.080 47 L CA 1.823 56.725 54.840 0.104 0.000 0.764 47 L CB -2.367 39.787 42.059 0.159 0.000 0.890 47 L HN 0.352 nan 8.230 nan 0.000 0.435 48 T N -1.191 113.317 114.554 -0.077 0.000 2.814 48 T HA 0.022 4.379 4.350 0.012 0.000 0.297 48 T C 0.575 175.340 174.700 0.109 0.000 0.956 48 T CA -0.375 61.649 62.100 -0.126 0.000 1.123 48 T CB 0.232 68.939 68.868 -0.269 0.000 0.902 48 T HN 0.254 nan 8.240 nan 0.000 0.528 49 H N 3.990 123.120 119.070 0.099 0.000 2.930 49 H HA 0.401 4.964 4.556 0.012 0.000 0.307 49 H C 0.133 175.486 175.328 0.040 0.000 1.247 49 H CA 0.026 56.115 56.048 0.067 0.000 1.181 49 H CB -0.388 29.432 29.762 0.097 0.000 1.390 49 H HN 0.698 nan 8.280 nan 0.000 0.549 50 E N -0.165 120.009 120.200 -0.044 0.000 2.275 50 E HA 0.214 4.571 4.350 0.012 0.000 0.270 50 E C 0.346 176.893 176.600 -0.089 0.000 0.882 50 E CA -0.623 55.721 56.400 -0.092 0.000 0.758 50 E CB 1.370 31.055 29.700 -0.026 0.000 1.195 50 E HN 0.252 nan 8.360 nan 0.000 0.419 51 R N 3.543 123.973 120.500 -0.117 0.000 2.128 51 R HA 0.265 4.612 4.340 0.012 0.000 0.211 51 R C 1.072 177.301 176.300 -0.118 0.000 1.067 51 R CA 0.201 56.222 56.100 -0.132 0.000 1.010 51 R CB 0.057 30.264 30.300 -0.155 0.000 0.922 51 R HN 0.656 nan 8.270 nan 0.000 0.457 52 I N 3.188 123.704 120.570 -0.089 0.000 2.992 52 I HA -0.057 4.120 4.170 0.012 0.000 0.309 52 I C -1.502 174.598 176.117 -0.029 0.000 1.170 52 I CA 0.633 61.896 61.300 -0.061 0.000 1.862 52 I CB -0.675 37.297 38.000 -0.047 0.000 1.579 52 I HN 0.477 nan 8.210 nan 0.000 0.885 53 N N 2.884 121.579 118.700 -0.010 0.000 5.094 53 N HA -0.010 4.737 4.740 0.012 0.000 0.159 53 N C -0.816 174.771 175.510 0.128 0.000 1.016 53 N CA -0.705 52.366 53.050 0.034 0.000 1.158 53 N CB 0.723 39.219 38.487 0.015 0.000 1.540 53 N HN 0.131 nan 8.380 nan 0.000 0.969 54 T N -0.411 114.207 114.554 0.107 0.000 3.145 54 T HA 0.177 4.534 4.350 0.012 0.000 0.281 54 T C 0.047 174.745 174.700 -0.002 0.000 1.003 54 T CA -0.093 62.061 62.100 0.090 0.000 0.901 54 T CB -0.037 68.885 68.868 0.090 0.000 1.112 54 T HN 0.571 nan 8.240 nan 0.000 0.535 55 S N 4.110 119.818 115.700 0.013 0.000 2.702 55 S HA -0.041 4.436 4.470 0.012 0.000 0.314 55 S C 1.707 176.303 174.600 -0.007 0.000 1.244 55 S CA -0.001 58.201 58.200 0.004 0.000 1.058 55 S CB 0.282 63.489 63.200 0.011 0.000 0.783 55 S HN 0.420 nan 8.310 nan 0.000 0.503 56 M N 2.449 122.045 119.600 -0.006 0.000 2.257 56 M HA 0.072 4.559 4.480 0.012 0.000 0.260 56 M C 0.649 176.954 176.300 0.007 0.000 1.102 56 M CA 0.973 56.270 55.300 -0.005 0.000 1.169 56 M CB -1.766 30.830 32.600 -0.007 0.000 1.323 56 M HN 0.576 nan 8.290 nan 0.000 0.447 57 N N 3.093 121.797 118.700 0.008 0.000 2.247 57 N HA -0.245 4.502 4.740 0.012 0.000 0.143 57 N C -0.543 174.974 175.510 0.011 0.000 0.842 57 N CA 1.995 55.051 53.050 0.011 0.000 0.870 57 N CB -0.971 37.526 38.487 0.016 0.000 0.818 57 N HN 0.729 nan 8.380 nan 0.000 0.695 58 K N -1.633 118.774 120.400 0.012 0.000 2.800 58 K HA 0.407 4.734 4.320 0.012 0.000 0.275 58 K C -0.822 175.782 176.600 0.007 0.000 1.294 58 K CA -0.467 55.826 56.287 0.009 0.000 1.014 58 K CB 0.419 32.920 32.500 0.001 0.000 1.380 58 K HN 0.494 nan 8.250 nan 0.000 0.543 59 S N 2.674 118.382 115.700 0.014 0.000 2.562 59 S HA 0.311 4.788 4.470 0.012 0.000 0.246 59 S C 0.901 175.506 174.600 0.008 0.000 1.056 59 S CA -0.571 57.635 58.200 0.011 0.000 1.042 59 S CB -1.023 62.192 63.200 0.026 0.000 0.822 59 S HN 0.651 nan 8.310 nan 0.000 0.465 60 I N 0.450 121.025 120.570 0.008 0.000 3.944 60 I HA -0.365 3.812 4.170 0.012 0.000 0.142 60 I C 1.014 177.166 176.117 0.059 0.000 1.034 60 I CA 1.082 62.394 61.300 0.019 0.000 2.464 60 I CB -1.131 36.866 38.000 -0.005 0.000 1.345 60 I HN 0.567 nan 8.210 nan 0.000 0.424 61 H N 1.721 120.751 119.070 -0.065 0.000 3.203 61 H HA 0.029 4.592 4.556 0.011 0.000 0.288 61 H C -0.483 174.806 175.328 -0.066 0.000 0.908 61 H CA 0.382 56.386 56.048 -0.073 0.000 1.389 61 H CB 0.118 29.824 29.762 -0.093 0.000 1.294 61 H HN 0.197 nan 8.280 nan 0.000 0.559 62 I N 5.736 126.159 120.570 -0.245 0.000 2.569 62 I HA 0.286 4.463 4.170 0.012 0.000 0.296 62 I C -0.620 175.211 176.117 -0.477 0.000 1.028 62 I CA -0.842 60.282 61.300 -0.294 0.000 1.082 62 I CB 2.130 40.011 38.000 -0.198 0.000 1.264 62 I HN 0.219 nan 8.210 nan 0.000 0.429 63 V N 5.905 125.614 119.914 -0.342 0.000 2.841 63 V HA 0.456 4.583 4.120 0.012 0.000 0.310 63 V C -0.589 175.414 176.094 -0.151 0.000 1.090 63 V CA -0.712 61.427 62.300 -0.268 0.000 0.930 63 V CB 2.572 34.321 31.823 -0.124 0.000 1.014 63 V HN 0.389 nan 8.190 nan 0.000 0.425 64 V N 3.250 123.056 119.914 -0.180 0.000 2.407 64 V HA 0.663 4.790 4.120 0.012 0.000 0.291 64 V C 0.194 176.259 176.094 -0.048 0.000 1.018 64 V CA -0.321 61.934 62.300 -0.075 0.000 0.842 64 V CB 1.786 33.541 31.823 -0.113 0.000 0.996 64 V HN 1.072 nan 8.190 nan 0.000 0.426 65 T N 2.460 117.046 114.554 0.053 0.000 2.942 65 T HA 0.847 5.204 4.350 0.012 0.000 0.289 65 T C -0.562 174.224 174.700 0.144 0.000 1.044 65 T CA -0.803 61.314 62.100 0.027 0.000 1.023 65 T CB 2.481 71.307 68.868 -0.070 0.000 1.123 65 T HN 0.485 nan 8.240 nan 0.000 0.512 66 M N 1.125 120.746 119.600 0.034 0.000 2.470 66 M HA 0.688 5.175 4.480 0.012 0.000 0.285 66 M C -2.162 174.179 176.300 0.068 0.000 1.213 66 M CA -0.660 54.588 55.300 -0.087 0.000 0.901 66 M CB 2.057 34.337 32.600 -0.533 0.000 1.718 66 M HN 1.140 nan 8.290 nan 0.000 0.469 67 A N 3.237 126.172 122.820 0.191 0.000 2.486 67 A HA 0.632 4.959 4.320 0.012 0.000 0.300 67 A C -0.271 177.493 177.584 0.301 0.000 1.048 67 A CA -0.573 51.617 52.037 0.254 0.000 0.696 67 A CB 1.650 20.867 19.000 0.361 0.000 1.278 67 A HN 0.891 nan 8.150 nan 0.000 0.405 68 K N 0.627 121.170 120.400 0.239 0.000 2.002 68 K HA 0.059 4.386 4.320 0.012 0.000 0.209 68 K C 1.090 177.961 176.600 0.452 0.000 1.048 68 K CA 1.948 58.394 56.287 0.265 0.000 0.930 68 K CB -0.104 32.504 32.500 0.180 0.000 0.714 68 K HN 0.612 nan 8.250 nan 0.000 0.438 69 S N -1.501 114.419 115.700 0.367 0.000 2.697 69 S HA 0.367 4.844 4.470 0.012 0.000 0.289 69 S C -0.205 174.416 174.600 0.035 0.000 1.149 69 S CA -0.849 57.531 58.200 0.301 0.000 0.850 69 S CB 0.713 64.028 63.200 0.192 0.000 1.151 69 S HN -0.008 nan 8.310 nan 0.000 0.491 70 L N 1.091 122.176 121.223 -0.229 0.000 2.529 70 L HA 0.421 4.768 4.340 0.012 0.000 0.223 70 L C 0.347 177.185 176.870 -0.053 0.000 1.113 70 L CA 0.768 55.489 54.840 -0.199 0.000 0.861 70 L CB -1.148 40.685 42.059 -0.376 0.000 1.012 70 L HN 0.603 nan 8.230 nan 0.000 0.461 71 E N 2.039 122.220 120.200 -0.032 0.000 2.079 71 E HA 0.231 4.588 4.350 0.012 0.000 0.252 71 E C -0.241 176.367 176.600 0.014 0.000 0.992 71 E CA -0.096 56.296 56.400 -0.013 0.000 0.829 71 E CB 0.335 30.016 29.700 -0.033 0.000 1.158 71 E HN 0.186 nan 8.360 nan 0.000 0.435 72 N N 0.637 119.382 118.700 0.075 0.000 3.198 72 N HA -0.146 4.601 4.740 0.012 0.000 0.241 72 N C -0.211 175.429 175.510 0.216 0.000 1.088 72 N CA 0.230 53.395 53.050 0.192 0.000 0.865 72 N CB -1.094 37.438 38.487 0.076 0.000 1.115 72 N HN 0.218 nan 8.380 nan 0.000 0.538 73 S N 1.126 116.914 115.700 0.147 0.000 3.106 73 S HA 0.122 4.599 4.470 0.012 0.000 0.304 73 S C 1.686 176.295 174.600 0.014 0.000 1.118 73 S CA -0.021 58.237 58.200 0.097 0.000 1.403 73 S CB -0.326 62.934 63.200 0.099 0.000 1.555 73 S HN 0.204 nan 8.310 nan 0.000 0.584 74 V N 3.551 123.479 119.914 0.024 0.000 2.867 74 V HA -0.083 4.044 4.120 0.012 0.000 0.260 74 V C 1.172 177.247 176.094 -0.031 0.000 1.099 74 V CA 1.119 63.379 62.300 -0.066 0.000 1.122 74 V CB -1.584 30.228 31.823 -0.018 0.000 0.708 74 V HN 1.014 nan 8.190 nan 0.000 0.490 75 E N 1.959 122.186 120.200 0.045 0.000 2.216 75 E HA -0.249 4.108 4.350 0.012 0.000 0.162 75 E C -0.060 176.514 176.600 -0.044 0.000 1.642 75 E CA 0.102 56.518 56.400 0.026 0.000 0.599 75 E CB -1.051 28.653 29.700 0.007 0.000 1.045 75 E HN 0.733 nan 8.360 nan 0.000 0.308 76 N N 2.851 121.527 118.700 -0.039 0.000 2.513 76 N HA 0.110 4.857 4.740 0.012 0.000 0.274 76 N C -0.037 175.415 175.510 -0.098 0.000 1.189 76 N CA -0.301 52.705 53.050 -0.073 0.000 0.975 76 N CB 1.089 39.543 38.487 -0.055 0.000 1.157 76 N HN 0.349 nan 8.380 nan 0.000 0.465 77 K N 1.656 121.991 120.400 -0.108 0.000 2.276 77 K HA 0.175 4.502 4.320 0.012 0.000 0.283 77 K C 0.489 176.996 176.600 -0.155 0.000 1.044 77 K CA -0.388 55.825 56.287 -0.123 0.000 0.944 77 K CB 0.512 32.954 32.500 -0.097 0.000 1.012 77 K HN 0.391 nan 8.250 nan 0.000 0.472 78 I N 3.584 124.032 120.570 -0.203 0.000 3.526 78 I HA 0.088 4.265 4.170 0.012 0.000 0.294 78 I C 0.113 176.102 176.117 -0.214 0.000 1.229 78 I CA 0.411 61.521 61.300 -0.316 0.000 1.408 78 I CB 0.507 38.245 38.000 -0.437 0.000 1.127 78 I HN 0.461 nan 8.210 nan 0.000 0.439 79 V N -0.427 119.353 119.914 -0.223 0.000 2.859 79 V HA 0.239 4.366 4.120 0.012 0.000 0.257 79 V C -0.918 174.998 176.094 -0.296 0.000 1.691 79 V CA -0.379 61.733 62.300 -0.313 0.000 0.901 79 V CB 1.734 33.239 31.823 -0.530 0.000 1.246 79 V HN 0.123 nan 8.190 nan 0.000 0.466 80 S N 5.579 121.150 115.700 -0.214 0.000 2.687 80 S HA 0.937 5.414 4.470 0.012 0.000 0.283 80 S C -0.745 173.772 174.600 -0.138 0.000 1.170 80 S CA -0.523 57.603 58.200 -0.123 0.000 1.008 80 S CB 1.420 64.675 63.200 0.092 0.000 1.026 80 S HN 1.022 nan 8.310 nan 0.000 0.541 81 L N 2.628 123.824 121.223 -0.046 0.000 2.795 81 L HA 0.298 4.645 4.340 0.012 0.000 0.260 81 L C -2.036 174.885 176.870 0.086 0.000 0.935 81 L CA -0.549 54.268 54.840 -0.037 0.000 0.985 81 L CB 1.652 43.596 42.059 -0.192 0.000 1.433 81 L HN 0.580 nan 8.230 nan 0.000 0.447 82 D N 7.255 127.700 120.400 0.075 0.000 2.365 82 D HA 0.294 4.941 4.640 0.012 0.000 0.237 82 D C -1.644 174.678 176.300 0.036 0.000 1.190 82 D CA -2.091 51.945 54.000 0.060 0.000 0.867 82 D CB 1.507 42.310 40.800 0.006 0.000 1.050 82 D HN 0.331 nan 8.370 nan 0.000 0.491 83 P HA -0.072 nan 4.420 nan 0.000 0.217 83 P C 0.449 177.765 177.300 0.027 0.000 1.154 83 P CA 0.265 63.392 63.100 0.044 0.000 0.841 83 P CB 0.162 31.895 31.700 0.054 0.000 0.788 84 S N 0.966 116.676 115.700 0.017 0.000 3.613 84 S HA 0.076 4.553 4.470 0.012 0.000 0.220 84 S C 0.352 174.953 174.600 0.001 0.000 1.261 84 S CA 0.366 58.569 58.200 0.005 0.000 1.143 84 S CB -1.155 62.043 63.200 -0.004 0.000 1.315 84 S HN 0.368 nan 8.310 nan 0.000 0.450 85 E N -0.286 119.918 120.200 0.007 0.000 5.055 85 E HA 0.293 4.650 4.350 0.012 0.000 0.474 85 E C -0.863 175.742 176.600 0.009 0.000 2.245 85 E CA -0.058 56.345 56.400 0.004 0.000 2.640 85 E CB -0.774 28.924 29.700 -0.004 0.000 0.910 85 E HN 0.720 nan 8.360 nan 0.000 0.478 86 A N -1.351 121.472 122.820 0.006 0.000 6.560 86 A HA 0.075 4.402 4.320 0.012 0.000 0.337 86 A C 0.588 178.182 177.584 0.016 0.000 1.915 86 A CA 1.793 53.836 52.037 0.009 0.000 0.634 86 A CB -1.909 17.095 19.000 0.006 0.000 1.742 86 A HN 1.336 nan 8.150 nan 0.000 0.412 87 G N -0.388 108.424 108.800 0.019 0.000 2.968 87 G HA2 0.660 4.627 3.960 0.012 0.000 0.206 87 G HA3 0.660 4.627 3.960 0.012 0.000 0.206 87 G C -1.839 173.084 174.900 0.039 0.000 2.051 87 G CA 0.337 45.453 45.100 0.027 0.000 0.773 87 G HN 1.291 nan 8.290 nan 0.000 0.741 88 P HA 0.396 nan 4.420 nan 0.000 0.301 88 P C -2.708 174.630 177.300 0.063 0.000 1.338 88 P CA -1.177 61.969 63.100 0.077 0.000 0.834 88 P CB 1.507 33.261 31.700 0.090 0.000 0.967 89 P HA 0.148 nan 4.420 nan 0.000 0.266 89 P C -0.359 176.844 177.300 -0.161 0.000 1.215 89 P CA -0.276 62.753 63.100 -0.119 0.000 0.763 89 P CB 0.636 32.183 31.700 -0.255 0.000 0.806 90 R N 2.758 123.193 120.500 -0.108 0.000 2.291 90 R HA 0.297 4.644 4.340 0.012 0.000 0.333 90 R C -0.331 175.916 176.300 -0.088 0.000 1.082 90 R CA -0.324 55.769 56.100 -0.011 0.000 0.948 90 R CB -0.614 29.694 30.300 0.014 0.000 1.009 90 R HN 0.337 nan 8.270 nan 0.000 0.460 91 Y N 2.116 122.431 120.300 0.026 0.000 2.295 91 Y HA 0.186 4.742 4.550 0.011 0.000 0.331 91 Y C 1.234 177.143 175.900 0.016 0.000 1.311 91 Y CA -0.955 57.155 58.100 0.017 0.000 1.430 91 Y CB 0.887 39.392 38.460 0.074 0.000 1.339 91 Y HN 0.372 nan 8.280 nan 0.000 0.552 92 L N 0.590 121.902 121.223 0.149 0.000 2.857 92 L HA 0.202 4.549 4.340 0.012 0.000 0.249 92 L C 0.889 177.842 176.870 0.137 0.000 1.172 92 L CA -0.423 54.470 54.840 0.088 0.000 0.980 92 L CB -0.352 41.716 42.059 0.016 0.000 1.299 92 L HN 0.572 nan 8.230 nan 0.000 0.535 93 K N 0.652 121.200 120.400 0.247 0.000 2.624 93 K HA -0.171 4.156 4.320 0.012 0.000 0.302 93 K C 0.672 177.448 176.600 0.292 0.000 0.722 93 K CA 1.583 58.104 56.287 0.389 0.000 0.848 93 K CB 0.032 32.785 32.500 0.422 0.000 0.401 93 K HN 0.051 nan 8.250 nan 0.000 1.009 94 D N -3.085 117.455 120.400 0.233 0.000 1.517 94 D HA -0.033 4.614 4.640 0.012 0.000 0.477 94 D C -0.202 176.110 176.300 0.020 0.000 1.281 94 D CA 0.040 54.100 54.000 0.100 0.000 0.605 94 D CB -0.188 40.668 40.800 0.094 0.000 3.220 94 D HN 0.381 nan 8.370 nan 0.000 0.200 95 R N 0.363 120.794 120.500 -0.116 0.000 2.834 95 R HA 0.385 4.732 4.340 0.012 0.000 0.362 95 R C -1.058 174.964 176.300 -0.463 0.000 1.147 95 R CA -0.154 55.824 56.100 -0.204 0.000 1.125 95 R CB 0.390 30.562 30.300 -0.214 0.000 1.361 95 R HN 0.069 nan 8.270 nan 0.000 0.598 96 Y N -0.375 119.858 120.300 -0.111 0.000 2.549 96 Y HA 0.688 5.245 4.550 0.011 0.000 0.339 96 Y C 0.126 175.749 175.900 -0.462 0.000 1.053 96 Y CA -1.273 56.707 58.100 -0.199 0.000 1.105 96 Y CB 1.720 40.187 38.460 0.012 0.000 1.258 96 Y HN -0.094 nan 8.280 nan 0.000 0.478 97 R N 1.570 122.004 120.500 -0.110 0.000 2.523 97 R HA 0.377 4.724 4.340 0.012 0.000 0.278 97 R C -2.319 174.031 176.300 0.084 0.000 1.150 97 R CA -0.613 55.391 56.100 -0.161 0.000 0.987 97 R CB 0.296 30.492 30.300 -0.172 0.000 1.232 97 R HN 0.534 nan 8.270 nan 0.000 0.424 98 F N 3.528 123.544 119.950 0.109 0.000 2.403 98 F HA 0.622 5.156 4.527 0.012 0.000 0.326 98 F C -0.903 174.712 175.800 -0.309 0.000 1.099 98 F CA -0.660 57.365 58.000 0.043 0.000 1.036 98 F CB 1.110 40.179 39.000 0.115 0.000 1.336 98 F HN 0.553 nan 8.300 nan 0.000 0.497 99 Y N 3.405 123.108 120.300 -0.996 0.000 2.489 99 Y HA 0.234 4.791 4.550 0.012 0.000 0.339 99 Y C 0.691 176.107 175.900 -0.805 0.000 1.135 99 Y CA -0.415 57.322 58.100 -0.605 0.000 1.321 99 Y CB 0.938 39.173 38.460 -0.375 0.000 1.098 99 Y HN 0.512 nan 8.280 nan 0.000 0.590 100 L N 1.196 122.277 121.223 -0.238 0.000 2.064 100 L HA -0.311 4.036 4.340 0.012 0.000 0.216 100 L C 2.280 179.107 176.870 -0.071 0.000 1.077 100 L CA 2.192 57.056 54.840 0.040 0.000 0.766 100 L CB 0.141 42.292 42.059 0.153 0.000 0.890 100 L HN 0.692 nan 8.230 nan 0.000 0.435 101 E N -0.595 119.515 120.200 -0.149 0.000 2.012 101 E HA -0.279 4.078 4.350 0.012 0.000 0.197 101 E C 1.726 178.185 176.600 -0.235 0.000 1.007 101 E CA 1.730 57.992 56.400 -0.231 0.000 0.816 101 E CB -0.936 28.531 29.700 -0.388 0.000 0.762 101 E HN 0.635 nan 8.360 nan 0.000 0.451 102 H N 0.838 119.844 119.070 -0.107 0.000 2.539 102 H HA 0.288 4.850 4.556 0.012 0.000 0.267 102 H C 0.787 176.019 175.328 -0.160 0.000 0.982 102 H CA 0.129 56.094 56.048 -0.137 0.000 1.146 102 H CB 0.160 29.808 29.762 -0.191 0.000 1.382 102 H HN 0.109 nan 8.280 nan 0.000 0.577 103 L N 2.397 123.530 121.223 -0.150 0.000 3.660 103 L HA -0.218 4.129 4.340 0.012 0.000 0.440 103 L C -0.200 176.588 176.870 -0.137 0.000 1.262 103 L CA 0.679 55.424 54.840 -0.159 0.000 0.837 103 L CB -1.595 40.465 42.059 0.001 0.000 1.689 103 L HN 0.331 nan 8.230 nan 0.000 0.890 104 S N -0.524 115.022 115.700 -0.256 0.000 2.566 104 S HA 0.843 5.320 4.470 0.012 0.000 0.298 104 S C -0.679 173.965 174.600 0.073 0.000 1.083 104 S CA -1.035 57.140 58.200 -0.043 0.000 0.978 104 S CB 3.204 66.371 63.200 -0.054 0.000 1.073 104 S HN 0.217 nan 8.310 nan 0.000 0.491 105 L N 1.701 123.041 121.223 0.195 0.000 2.329 105 L HA 0.856 5.203 4.340 0.012 0.000 0.279 105 L C -0.338 176.619 176.870 0.145 0.000 1.014 105 L CA -0.474 54.538 54.840 0.288 0.000 0.814 105 L CB 1.543 43.809 42.059 0.345 0.000 1.257 105 L HN 1.056 nan 8.230 nan 0.000 0.424 106 A N 6.114 128.994 122.820 0.099 0.000 2.304 106 A HA 0.781 5.108 4.320 0.012 0.000 0.323 106 A C -0.814 176.522 177.584 -0.412 0.000 1.195 106 A CA -0.427 51.508 52.037 -0.170 0.000 0.826 106 A CB 0.502 19.377 19.000 -0.207 0.000 1.184 106 A HN 0.661 nan 8.150 nan 0.000 0.496 107 I N 3.118 123.426 120.570 -0.436 0.000 2.448 107 I HA 0.227 4.404 4.170 0.012 0.000 0.281 107 I C -1.285 174.610 176.117 -0.370 0.000 1.027 107 I CA -0.442 60.595 61.300 -0.439 0.000 1.111 107 I CB 0.988 38.826 38.000 -0.269 0.000 1.236 107 I HN 0.587 nan 8.210 nan 0.000 0.452 108 Y N 4.220 124.434 120.300 -0.143 0.000 2.335 108 Y HA 0.178 4.735 4.550 0.011 0.000 0.331 108 Y C 0.930 176.761 175.900 -0.114 0.000 1.094 108 Y CA -0.883 57.152 58.100 -0.108 0.000 1.253 108 Y CB 0.271 38.673 38.460 -0.097 0.000 1.203 108 Y HN 0.545 nan 8.280 nan 0.000 0.508 109 E N 0.027 120.268 120.200 0.069 0.000 2.287 109 E HA -0.174 4.183 4.350 0.012 0.000 0.229 109 E C -0.616 175.962 176.600 -0.035 0.000 1.194 109 E CA 0.316 56.718 56.400 0.003 0.000 0.704 109 E CB -1.241 28.460 29.700 0.003 0.000 1.216 109 E HN 0.654 nan 8.360 nan 0.000 0.381 110 S N -0.021 115.644 115.700 -0.058 0.000 2.563 110 S HA 0.332 4.809 4.470 0.012 0.000 0.284 110 S C 0.495 175.058 174.600 -0.061 0.000 1.331 110 S CA 0.166 58.322 58.200 -0.074 0.000 1.047 110 S CB 1.436 64.578 63.200 -0.098 0.000 0.859 110 S HN 0.420 nan 8.310 nan 0.000 0.514 111 T N -1.409 113.120 114.554 -0.043 0.000 2.883 111 T HA 0.486 4.843 4.350 0.012 0.000 0.296 111 T C 0.386 175.077 174.700 -0.014 0.000 1.117 111 T CA -1.280 60.802 62.100 -0.030 0.000 1.006 111 T CB 1.279 70.138 68.868 -0.015 0.000 1.191 111 T HN 0.463 nan 8.240 nan 0.000 0.508 112 K N 0.125 120.519 120.400 -0.010 0.000 2.362 112 K HA -0.083 4.244 4.320 0.012 0.000 0.202 112 K C 1.582 178.200 176.600 0.030 0.000 1.045 112 K CA 0.956 57.246 56.287 0.005 0.000 0.936 112 K CB -0.042 32.465 32.500 0.010 0.000 0.747 112 K HN 0.366 nan 8.250 nan 0.000 0.467 113 K N 0.624 121.045 120.400 0.035 0.000 2.459 113 K HA -0.033 4.294 4.320 0.012 0.000 0.193 113 K C 0.624 177.274 176.600 0.083 0.000 1.030 113 K CA 0.730 57.050 56.287 0.056 0.000 1.026 113 K CB 0.316 32.845 32.500 0.048 0.000 0.809 113 K HN 0.155 nan 8.250 nan 0.000 0.504 114 D N 1.156 121.605 120.400 0.081 0.000 2.367 114 D HA 0.006 4.653 4.640 0.012 0.000 0.207 114 D C -0.038 176.384 176.300 0.203 0.000 1.034 114 D CA 0.221 54.312 54.000 0.152 0.000 0.861 114 D CB 0.430 41.287 40.800 0.095 0.000 0.943 114 D HN 0.265 nan 8.370 nan 0.000 0.515 115 E N 0.246 120.508 120.200 0.104 0.000 2.392 115 E HA 0.392 4.749 4.350 0.012 0.000 0.264 115 E C 0.736 177.399 176.600 0.105 0.000 1.024 115 E CA 0.023 56.458 56.400 0.059 0.000 0.903 115 E CB 1.047 30.750 29.700 0.005 0.000 0.963 115 E HN 0.158 nan 8.360 nan 0.000 0.432 116 G N 2.007 110.829 108.800 0.037 0.000 2.334 116 G HA2 -0.062 3.905 3.960 0.012 0.000 0.249 116 G HA3 -0.062 3.905 3.960 0.012 0.000 0.249 116 G C -1.822 172.995 174.900 -0.138 0.000 1.327 116 G CA -0.949 44.130 45.100 -0.035 0.000 0.979 116 G HN 0.422 nan 8.290 nan 0.000 0.471 117 W N 0.917 122.321 121.300 0.172 0.000 2.329 117 W HA 0.617 5.284 4.660 0.011 0.000 0.312 117 W C -1.153 175.146 176.519 -0.366 0.000 1.054 117 W CA -0.600 56.718 57.345 -0.045 0.000 1.245 117 W CB 1.274 30.694 29.460 -0.067 0.000 1.255 117 W HN 0.332 nan 8.180 nan 0.000 0.436 118 Y N 2.757 122.868 120.300 -0.316 0.000 2.342 118 Y HA 0.422 4.980 4.550 0.012 0.000 0.334 118 Y C -0.231 175.376 175.900 -0.488 0.000 1.067 118 Y CA -0.619 57.344 58.100 -0.227 0.000 1.128 118 Y CB 0.893 39.320 38.460 -0.054 0.000 1.200 118 Y HN 0.104 nan 8.280 nan 0.000 0.464 119 F N 2.920 123.011 119.950 0.235 0.000 2.577 119 F HA 0.638 5.172 4.527 0.012 0.000 0.318 119 F C -0.274 175.634 175.800 0.181 0.000 1.065 119 F CA -1.146 56.984 58.000 0.216 0.000 0.929 119 F CB 2.041 41.130 39.000 0.149 0.000 1.237 119 F HN 0.276 nan 8.300 nan 0.000 0.468 120 M N 1.863 121.708 119.600 0.408 0.000 2.267 120 M HA 0.550 5.037 4.480 0.012 0.000 0.289 120 M C -1.789 174.711 176.300 0.333 0.000 1.043 120 M CA -0.041 55.425 55.300 0.275 0.000 0.928 120 M CB 1.897 34.621 32.600 0.206 0.000 1.613 120 M HN 0.628 nan 8.290 nan 0.000 0.450 121 T N 6.036 120.727 114.554 0.229 0.000 2.786 121 T HA 0.555 4.912 4.350 0.012 0.000 0.283 121 T C -0.637 174.101 174.700 0.064 0.000 0.992 121 T CA -0.514 61.703 62.100 0.195 0.000 0.954 121 T CB 0.869 69.871 68.868 0.222 0.000 0.934 121 T HN 0.600 nan 8.240 nan 0.000 0.440 122 L N 3.460 124.741 121.223 0.096 0.000 2.282 122 L HA 0.503 4.850 4.340 0.012 0.000 0.288 122 L C 0.438 177.296 176.870 -0.020 0.000 1.033 122 L CA -0.668 54.196 54.840 0.040 0.000 0.807 122 L CB 1.122 43.248 42.059 0.111 0.000 1.209 122 L HN 0.534 nan 8.230 nan 0.000 0.423 123 E N 3.696 123.861 120.200 -0.058 0.000 2.151 123 E HA 0.417 4.774 4.350 0.012 0.000 0.275 123 E C -0.905 175.651 176.600 -0.073 0.000 0.936 123 E CA -0.672 55.671 56.400 -0.095 0.000 0.777 123 E CB 2.109 31.745 29.700 -0.107 0.000 1.108 123 E HN 0.445 nan 8.360 nan 0.000 0.401 124 K N 1.358 121.698 120.400 -0.100 0.000 2.303 124 K HA 0.175 4.502 4.320 0.012 0.000 0.233 124 K C 1.042 177.561 176.600 -0.136 0.000 1.046 124 K CA -0.718 55.515 56.287 -0.089 0.000 0.895 124 K CB 0.669 33.130 32.500 -0.066 0.000 1.220 124 K HN 0.403 nan 8.250 nan 0.000 0.470 125 N N 1.080 119.701 118.700 -0.131 0.000 2.037 125 N HA -0.226 4.521 4.740 0.012 0.000 0.196 125 N C 1.209 176.581 175.510 -0.229 0.000 1.034 125 N CA 2.084 55.029 53.050 -0.174 0.000 0.861 125 N CB -0.555 37.837 38.487 -0.158 0.000 1.039 125 N HN 0.668 nan 8.380 nan 0.000 0.427 126 I N -5.367 115.096 120.570 -0.179 0.000 3.597 126 I HA 0.498 4.675 4.170 0.012 0.000 0.323 126 I C -0.961 175.170 176.117 0.022 0.000 1.535 126 I CA -0.688 60.532 61.300 -0.133 0.000 1.028 126 I CB 0.404 38.286 38.000 -0.198 0.000 1.354 126 I HN -0.121 nan 8.210 nan 0.000 0.544 127 S N 0.467 116.141 115.700 -0.043 0.000 2.570 127 S HA 0.803 5.280 4.470 0.012 0.000 0.286 127 S C -0.664 173.902 174.600 -0.056 0.000 1.099 127 S CA -0.649 57.552 58.200 0.001 0.000 0.913 127 S CB 3.066 66.246 63.200 -0.034 0.000 1.085 127 S HN 0.087 nan 8.310 nan 0.000 0.480 128 V N 1.996 121.895 119.914 -0.025 0.000 2.655 128 V HA 0.407 4.534 4.120 0.012 0.000 0.301 128 V C -1.055 174.989 176.094 -0.083 0.000 1.082 128 V CA -0.424 61.818 62.300 -0.096 0.000 0.899 128 V CB 1.864 33.593 31.823 -0.157 0.000 1.014 128 V HN 0.880 nan 8.190 nan 0.000 0.429 129 Q N 4.714 124.489 119.800 -0.041 0.000 2.425 129 Q HA 0.499 4.846 4.340 0.012 0.000 0.254 129 Q C -0.264 175.757 176.000 0.035 0.000 1.032 129 Q CA -0.577 55.202 55.803 -0.040 0.000 0.798 129 Q CB 1.151 29.914 28.738 0.041 0.000 1.210 129 Q HN 0.722 nan 8.270 nan 0.000 0.491 130 R N 3.257 123.729 120.500 -0.047 0.000 2.349 130 R HA 0.418 4.765 4.340 0.012 0.000 0.299 130 R C -1.397 174.905 176.300 0.002 0.000 1.027 130 R CA -0.086 56.074 56.100 0.100 0.000 0.958 130 R CB 0.647 31.004 30.300 0.095 0.000 1.047 130 R HN 0.350 nan 8.270 nan 0.000 0.468 131 F N 2.820 122.883 119.950 0.188 0.000 2.508 131 F HA 0.476 5.010 4.527 0.011 0.000 0.325 131 F C 0.193 176.141 175.800 0.247 0.000 1.090 131 F CA -0.501 57.610 58.000 0.185 0.000 0.945 131 F CB 1.706 40.800 39.000 0.156 0.000 1.156 131 F HN 0.509 nan 8.300 nan 0.000 0.463 132 c N 3.778 122.591 118.600 0.355 0.000 2.710 132 c HA 0.931 5.508 4.570 0.012 0.000 0.367 132 c C -1.067 173.102 174.090 0.131 0.000 1.315 132 c CA -0.782 55.676 56.329 0.214 0.000 1.764 132 c CB 1.519 44.197 42.510 0.280 0.000 2.182 132 c HN 0.876 nan 8.230 nan 0.000 0.491 133 L N 2.269 123.515 121.223 0.038 0.000 3.882 133 L HA 0.221 4.568 4.340 0.012 0.000 0.266 133 L C -1.912 174.952 176.870 -0.011 0.000 1.003 133 L CA -0.218 54.633 54.840 0.019 0.000 1.166 133 L CB 0.952 43.019 42.059 0.013 0.000 1.952 133 L HN 0.980 nan 8.230 nan 0.000 0.567 134 H N 4.720 123.663 119.070 -0.210 0.000 2.661 134 H HA 0.487 5.050 4.556 0.012 0.000 0.290 134 H C -0.893 174.219 175.328 -0.360 0.000 1.082 134 H CA -0.210 55.529 56.048 -0.514 0.000 1.234 134 H CB 1.055 30.437 29.762 -0.632 0.000 1.387 134 H HN 0.502 nan 8.280 nan 0.000 0.476 135 L N 3.929 124.891 121.223 -0.435 0.000 2.472 135 L HA 0.382 4.729 4.340 0.012 0.000 0.260 135 L C -0.523 175.970 176.870 -0.629 0.000 1.209 135 L CA 0.076 54.650 54.840 -0.445 0.000 0.817 135 L CB 0.345 42.196 42.059 -0.346 0.000 1.106 135 L HN 0.821 nan 8.230 nan 0.000 0.479 136 K N 3.320 123.484 120.400 -0.394 0.000 2.589 136 K HA 0.356 4.683 4.320 0.012 0.000 0.298 136 K C -1.905 174.625 176.600 -0.116 0.000 1.136 136 K CA -0.385 55.723 56.287 -0.299 0.000 1.020 136 K CB 0.509 32.778 32.500 -0.385 0.000 1.345 136 K HN 0.585 nan 8.250 nan 0.000 0.478 137 L N 4.780 125.955 121.223 -0.081 0.000 2.357 137 L HA 0.548 4.895 4.340 0.012 0.000 0.273 137 L C 0.101 176.975 176.870 0.008 0.000 1.080 137 L CA -0.857 53.943 54.840 -0.067 0.000 0.803 137 L CB 0.288 42.273 42.059 -0.123 0.000 1.174 137 L HN 0.548 nan 8.230 nan 0.000 0.443 138 Y N -0.234 120.034 120.300 -0.054 0.000 2.772 138 Y HA 0.856 5.413 4.550 0.012 0.000 0.324 138 Y C -0.544 175.339 175.900 -0.028 0.000 1.169 138 Y CA -1.260 56.818 58.100 -0.037 0.000 1.198 138 Y CB 0.686 39.125 38.460 -0.035 0.000 1.402 138 Y HN 0.430 nan 8.280 nan 0.000 0.577 189 S N 2.993 118.749 115.700 0.093 0.000 2.460 189 S HA -0.033 4.444 4.470 0.012 0.000 0.241 189 S C 1.093 175.736 174.600 0.072 0.000 1.051 189 S CA 1.918 60.160 58.200 0.069 0.000 1.223 189 S CB -0.558 62.670 63.200 0.047 0.000 1.160 189 S HN 1.466 nan 8.310 nan 0.000 0.424 190 G N 1.746 110.572 108.800 0.043 0.000 3.356 190 G HA2 0.571 4.538 3.960 0.012 0.000 0.178 190 G HA3 0.571 4.538 3.960 0.012 0.000 0.178 190 G C -2.836 172.033 174.900 -0.051 0.000 1.130 190 G CA -0.617 44.504 45.100 0.035 0.000 0.800 190 G HN 0.513 nan 8.290 nan 0.000 0.669 191 P HA 0.180 nan 4.420 nan 0.000 0.264 191 P C 0.001 177.096 177.300 -0.341 0.000 1.193 191 P CA 0.427 63.238 63.100 -0.482 0.000 0.763 191 P CB 0.691 31.662 31.700 -1.215 0.000 0.810 192 T N -0.460 113.906 114.554 -0.313 0.000 2.934 192 T HA 0.591 4.948 4.350 0.012 0.000 0.283 192 T C 0.006 174.535 174.700 -0.284 0.000 1.005 192 T CA -0.588 61.336 62.100 -0.294 0.000 1.041 192 T CB 1.145 69.766 68.868 -0.412 0.000 1.042 192 T HN 0.559 nan 8.240 nan 0.000 0.505 193 T N -0.079 114.321 114.554 -0.256 0.000 2.921 193 T HA 0.618 4.975 4.350 0.012 0.000 0.297 193 T C -1.031 173.510 174.700 -0.264 0.000 1.013 193 T CA -0.906 61.063 62.100 -0.218 0.000 0.990 193 T CB 0.600 69.377 68.868 -0.151 0.000 1.023 193 T HN 0.524 nan 8.240 nan 0.000 0.447 194 I N 2.972 123.375 120.570 -0.278 0.000 2.339 194 I HA 0.568 4.745 4.170 0.012 0.000 0.290 194 I C 0.384 176.362 176.117 -0.231 0.000 0.994 194 I CA -0.593 60.469 61.300 -0.396 0.000 1.191 194 I CB 1.476 39.111 38.000 -0.610 0.000 1.343 194 I HN 0.602 nan 8.210 nan 0.000 0.458 195 R N 3.650 123.961 120.500 -0.314 0.000 2.514 195 R HA 0.800 5.147 4.340 0.012 0.000 0.301 195 R C -0.340 175.695 176.300 -0.441 0.000 0.962 195 R CA -0.545 55.425 56.100 -0.217 0.000 0.882 195 R CB 1.651 31.866 30.300 -0.143 0.000 1.143 195 R HN 0.838 nan 8.270 nan 0.000 0.452 196 G N 2.466 111.075 108.800 -0.317 0.000 2.487 196 G HA2 0.171 4.138 3.960 0.012 0.000 0.314 196 G HA3 0.171 4.138 3.960 0.012 0.000 0.314 196 G C -1.328 173.594 174.900 0.036 0.000 1.267 196 G CA -0.438 44.452 45.100 -0.350 0.000 0.937 196 G HN 0.541 nan 8.290 nan 0.000 0.481 197 Q N 3.146 122.879 119.800 -0.111 0.000 2.349 197 Q HA 0.336 4.683 4.340 0.012 0.000 0.254 197 Q C -0.910 175.223 176.000 0.221 0.000 0.980 197 Q CA -0.429 55.406 55.803 0.054 0.000 0.924 197 Q CB 0.427 29.166 28.738 0.001 0.000 1.209 197 Q HN 0.489 nan 8.270 nan 0.000 0.445 198 F N 1.806 121.747 119.950 -0.016 0.000 2.396 198 F HA 0.393 4.927 4.527 0.012 0.000 0.343 198 F C 0.654 176.531 175.800 0.129 0.000 1.104 198 F CA -0.423 57.614 58.000 0.062 0.000 1.161 198 F CB 1.808 40.799 39.000 -0.014 0.000 1.146 198 F HN 0.440 nan 8.300 nan 0.000 0.522 199 S N 1.736 117.621 115.700 0.308 0.000 2.542 199 S HA 0.281 4.758 4.470 0.012 0.000 0.276 199 S C -1.023 173.639 174.600 0.103 0.000 1.148 199 S CA -0.975 57.349 58.200 0.207 0.000 0.886 199 S CB 0.894 64.227 63.200 0.221 0.000 1.109 199 S HN 0.671 nan 8.310 nan 0.000 0.458 200 N N 2.963 121.689 118.700 0.044 0.000 2.433 200 N HA 0.280 5.027 4.740 0.012 0.000 0.270 200 N C -0.520 174.958 175.510 -0.053 0.000 1.354 200 N CA -0.389 52.642 53.050 -0.032 0.000 0.889 200 N CB -0.084 38.381 38.487 -0.037 0.000 1.285 200 N HN 0.501 nan 8.380 nan 0.000 0.503 201 M N 0.768 120.341 119.600 -0.044 0.000 2.227 201 M HA 0.156 4.643 4.480 0.012 0.000 0.349 201 M C 0.285 176.543 176.300 -0.070 0.000 1.443 201 M CA 0.256 55.526 55.300 -0.050 0.000 1.110 201 M CB 0.697 33.271 32.600 -0.044 0.000 1.773 201 M HN 0.322 nan 8.290 nan 0.000 0.463 202 S N 3.178 118.844 115.700 -0.058 0.000 2.740 202 S HA 0.810 5.287 4.470 0.012 0.000 0.300 202 S C -0.561 174.035 174.600 -0.006 0.000 1.147 202 S CA -0.755 57.419 58.200 -0.044 0.000 0.871 202 S CB 1.351 64.501 63.200 -0.084 0.000 1.173 202 S HN 0.779 nan 8.310 nan 0.000 0.510 203 L N 1.693 122.944 121.223 0.046 0.000 3.443 203 L HA 0.317 4.664 4.340 0.012 0.000 0.358 203 L C -0.473 176.483 176.870 0.145 0.000 1.338 203 L CA -0.111 54.780 54.840 0.085 0.000 0.905 203 L CB 0.905 43.029 42.059 0.110 0.000 1.317 203 L HN 0.562 nan 8.230 nan 0.000 0.602 204 S N -0.319 115.429 115.700 0.080 0.000 2.502 204 S HA 0.364 4.841 4.470 0.012 0.000 0.304 204 S C 0.523 175.109 174.600 -0.023 0.000 1.097 204 S CA -0.580 57.681 58.200 0.102 0.000 1.045 204 S CB 2.051 65.335 63.200 0.141 0.000 1.019 204 S HN 0.246 nan 8.310 nan 0.000 0.481 205 L N 5.407 126.592 121.223 -0.063 0.000 2.079 205 L HA 0.059 4.406 4.340 0.012 0.000 0.210 205 L C 1.952 178.716 176.870 -0.176 0.000 1.081 205 L CA 1.927 56.627 54.840 -0.233 0.000 0.752 205 L CB -0.898 40.962 42.059 -0.331 0.000 0.896 205 L HN 0.858 nan 8.230 nan 0.000 0.433 206 L N -0.570 120.656 121.223 0.005 0.000 2.042 206 L HA -0.217 4.130 4.340 0.012 0.000 0.210 206 L C 2.053 178.870 176.870 -0.088 0.000 1.076 206 L CA 1.974 56.738 54.840 -0.127 0.000 0.749 206 L CB -0.885 40.910 42.059 -0.439 0.000 0.893 206 L HN 0.289 nan 8.230 nan 0.000 0.432 207 D N -0.557 119.787 120.400 -0.092 0.000 2.092 207 D HA -0.208 4.439 4.640 0.012 0.000 0.193 207 D C 2.134 178.384 176.300 -0.083 0.000 0.994 207 D CA 1.595 55.542 54.000 -0.089 0.000 0.828 207 D CB -0.450 40.276 40.800 -0.124 0.000 0.963 207 D HN 0.281 nan 8.370 nan 0.000 0.450 208 L N 0.400 121.541 121.223 -0.136 0.000 1.951 208 L HA -0.270 4.077 4.340 0.012 0.000 0.222 208 L C 2.176 178.973 176.870 -0.122 0.000 1.078 208 L CA 1.790 56.527 54.840 -0.172 0.000 0.778 208 L CB -1.296 40.585 42.059 -0.296 0.000 0.893 208 L HN 0.201 nan 8.230 nan 0.000 0.436 209 Y N -0.839 119.367 120.300 -0.157 0.000 2.073 209 Y HA -0.414 4.143 4.550 0.012 0.000 0.270 209 Y C 2.467 178.333 175.900 -0.056 0.000 1.226 209 Y CA 1.759 59.742 58.100 -0.195 0.000 1.117 209 Y CB -0.541 37.856 38.460 -0.106 0.000 0.939 209 Y HN 0.269 nan 8.280 nan 0.000 0.504 210 L N -0.902 120.406 121.223 0.141 0.000 1.955 210 L HA -0.229 4.118 4.340 0.012 0.000 0.213 210 L C 2.801 179.719 176.870 0.081 0.000 1.072 210 L CA 1.436 56.334 54.840 0.098 0.000 0.755 210 L CB -1.327 40.756 42.059 0.040 0.000 0.888 210 L HN 0.354 nan 8.230 nan 0.000 0.432 211 G N -0.527 108.289 108.800 0.028 0.000 2.532 211 G HA2 -0.251 3.716 3.960 0.012 0.000 0.222 211 G HA3 -0.251 3.716 3.960 0.012 0.000 0.222 211 G C 1.621 176.560 174.900 0.065 0.000 1.102 211 G CA 0.445 45.558 45.100 0.022 0.000 0.742 211 G HN 0.178 nan 8.290 nan 0.000 0.577 212 R N 0.268 120.831 120.500 0.106 0.000 2.310 212 R HA 0.119 4.466 4.340 0.012 0.000 0.202 212 R C 1.447 177.941 176.300 0.323 0.000 0.933 212 R CA 0.420 56.636 56.100 0.193 0.000 1.054 212 R CB -0.521 29.871 30.300 0.153 0.000 0.985 212 R HN 0.362 nan 8.270 nan 0.000 0.489 213 G N 1.841 110.786 108.800 0.242 0.000 2.374 213 G HA2 -0.298 3.669 3.960 0.012 0.000 0.289 213 G HA3 -0.298 3.669 3.960 0.012 0.000 0.289 213 G C -0.739 174.321 174.900 0.266 0.000 1.004 213 G CA 0.198 45.418 45.100 0.201 0.000 1.292 213 G HN 0.231 nan 8.290 nan 0.000 0.502 214 Y N -0.432 119.906 120.300 0.063 0.000 2.587 214 Y HA 0.543 5.099 4.550 0.011 0.000 0.337 214 Y C 0.686 176.598 175.900 0.020 0.000 1.065 214 Y CA -1.845 56.282 58.100 0.044 0.000 1.126 214 Y CB 1.431 39.924 38.460 0.055 0.000 1.279 214 Y HN 0.228 nan 8.280 nan 0.000 0.489 215 N N 0.925 119.705 118.700 0.134 0.000 2.466 215 N HA 0.227 4.974 4.740 0.012 0.000 0.263 215 N C -1.466 174.092 175.510 0.079 0.000 1.178 215 N CA 0.159 53.260 53.050 0.084 0.000 0.983 215 N CB -0.051 38.465 38.487 0.048 0.000 1.331 215 N HN 0.255 nan 8.380 nan 0.000 0.500 216 V N 1.475 121.438 119.914 0.081 0.000 2.427 216 V HA 0.545 4.672 4.120 0.012 0.000 0.286 216 V C 0.195 176.335 176.094 0.076 0.000 1.034 216 V CA -0.452 61.888 62.300 0.068 0.000 0.893 216 V CB 1.475 33.312 31.823 0.024 0.000 0.982 216 V HN 0.469 nan 8.190 nan 0.000 0.452 217 S N 1.686 117.438 115.700 0.087 0.000 2.618 217 S HA 0.552 5.029 4.470 0.012 0.000 0.277 217 S C 0.130 174.771 174.600 0.068 0.000 1.138 217 S CA -0.558 57.686 58.200 0.073 0.000 0.844 217 S CB 1.885 65.127 63.200 0.070 0.000 1.127 217 S HN 0.930 nan 8.310 nan 0.000 0.474 218 S N 0.379 116.107 115.700 0.048 0.000 3.614 218 S HA -0.157 4.320 4.470 0.012 0.000 0.360 218 S C 0.173 174.799 174.600 0.044 0.000 1.023 218 S CA 0.314 58.537 58.200 0.039 0.000 1.114 218 S CB -1.827 61.394 63.200 0.035 0.000 0.907 218 S HN 0.576 nan 8.310 nan 0.000 0.470 219 I N 0.884 121.466 120.570 0.021 0.000 2.556 219 I HA 0.270 4.447 4.170 0.012 0.000 0.284 219 I C 0.500 176.590 176.117 -0.045 0.000 1.114 219 I CA -0.098 61.181 61.300 -0.034 0.000 1.418 219 I CB 0.595 38.457 38.000 -0.230 0.000 1.394 219 I HN 0.038 nan 8.210 nan 0.000 0.552 220 V N 4.866 124.774 119.914 -0.011 0.000 2.623 220 V HA 0.570 4.697 4.120 0.012 0.000 0.304 220 V C -0.210 175.909 176.094 0.041 0.000 1.054 220 V CA -0.352 61.963 62.300 0.025 0.000 0.882 220 V CB 2.086 33.955 31.823 0.076 0.000 1.002 220 V HN 0.889 nan 8.190 nan 0.000 0.424 221 T N 5.744 120.325 114.554 0.044 0.000 2.942 221 T HA 0.828 5.185 4.350 0.012 0.000 0.327 221 T C -1.134 173.687 174.700 0.202 0.000 1.360 221 T CA -0.497 61.672 62.100 0.113 0.000 1.055 221 T CB 1.739 70.611 68.868 0.007 0.000 1.261 221 T HN 0.854 nan 8.240 nan 0.000 0.485 222 M N 1.404 121.157 119.600 0.255 0.000 2.644 222 M HA 0.735 5.222 4.480 0.012 0.000 0.273 222 M C -0.581 175.897 176.300 0.297 0.000 1.253 222 M CA -0.941 54.522 55.300 0.273 0.000 0.852 222 M CB 1.914 34.636 32.600 0.204 0.000 1.708 222 M HN 0.648 nan 8.290 nan 0.000 0.471 223 T N -0.979 113.754 114.554 0.297 0.000 2.942 223 T HA 0.920 5.277 4.350 0.012 0.000 0.289 223 T C -0.518 174.281 174.700 0.165 0.000 1.044 223 T CA -0.073 62.167 62.100 0.234 0.000 1.023 223 T CB 1.754 70.792 68.868 0.283 0.000 1.123 223 T HN 1.581 nan 8.240 nan 0.000 0.512 224 S N 1.468 117.212 115.700 0.074 0.000 2.604 224 S HA 0.334 4.811 4.470 0.012 0.000 0.296 224 S C -0.059 174.542 174.600 0.003 0.000 1.097 224 S CA -0.337 57.898 58.200 0.058 0.000 0.883 224 S CB 1.127 64.354 63.200 0.045 0.000 1.081 224 S HN 0.947 nan 8.310 nan 0.000 0.448 225 Q N 1.280 121.093 119.800 0.020 0.000 2.306 225 Q HA -0.226 4.121 4.340 0.012 0.000 0.149 225 Q C 1.103 177.091 176.000 -0.020 0.000 0.719 225 Q CA 2.936 58.740 55.803 0.003 0.000 1.328 225 Q CB -1.911 26.819 28.738 -0.014 0.000 1.281 225 Q HN 2.399 nan 8.270 nan 0.000 0.978 226 G N -0.103 108.656 108.800 -0.068 0.000 2.370 226 G HA2 -0.127 3.840 3.960 0.012 0.000 0.174 226 G HA3 -0.127 3.840 3.960 0.012 0.000 0.174 226 G C 0.209 174.992 174.900 -0.195 0.000 1.002 226 G CA 0.469 45.496 45.100 -0.123 0.000 0.730 226 G HN 0.377 nan 8.290 nan 0.000 0.497 227 M N -0.638 118.861 119.600 -0.169 0.000 2.768 227 M HA 0.970 5.457 4.480 0.012 0.000 0.274 227 M C -0.164 176.070 176.300 -0.111 0.000 1.076 227 M CA -1.309 53.865 55.300 -0.209 0.000 0.928 227 M CB 1.574 34.031 32.600 -0.239 0.000 1.596 227 M HN 0.735 nan 8.290 nan 0.000 0.546 228 Y N -2.270 117.895 120.300 -0.224 0.000 2.702 228 Y HA 0.839 5.396 4.550 0.011 0.000 0.336 228 Y C -1.199 174.689 175.900 -0.020 0.000 1.203 228 Y CA -0.643 57.398 58.100 -0.098 0.000 1.072 228 Y CB 0.743 39.144 38.460 -0.099 0.000 1.327 228 Y HN 1.087 nan 8.280 nan 0.000 0.456 229 G N -0.470 108.463 108.800 0.222 0.000 2.623 229 G HA2 0.745 4.712 3.960 0.012 0.000 0.290 229 G HA3 0.745 4.712 3.960 0.012 0.000 0.290 229 G C -0.997 174.060 174.900 0.262 0.000 1.437 229 G CA -0.454 44.732 45.100 0.143 0.000 0.798 229 G HN 1.856 nan 8.290 nan 0.000 0.488 230 G N -1.833 107.115 108.800 0.248 0.000 2.325 230 G HA2 0.646 4.613 3.960 0.012 0.000 0.297 230 G HA3 0.646 4.613 3.960 0.012 0.000 0.297 230 G C -1.102 173.953 174.900 0.259 0.000 1.448 230 G CA 0.621 45.864 45.100 0.239 0.000 0.838 230 G HN 1.356 nan 8.290 nan 0.000 0.579 231 T N -1.222 113.446 114.554 0.190 0.000 2.907 231 T HA 0.928 5.285 4.350 0.012 0.000 0.290 231 T C -1.069 173.695 174.700 0.106 0.000 1.066 231 T CA 0.012 62.096 62.100 -0.026 0.000 1.012 231 T CB 1.591 70.348 68.868 -0.186 0.000 1.184 231 T HN 1.901 nan 8.240 nan 0.000 0.522 232 Y N -0.621 119.563 120.300 -0.194 0.000 2.891 232 Y HA 0.650 5.207 4.550 0.011 0.000 0.361 232 Y C -2.464 173.359 175.900 -0.129 0.000 1.255 232 Y CA -1.575 56.446 58.100 -0.132 0.000 1.103 232 Y CB 0.415 38.815 38.460 -0.101 0.000 1.454 232 Y HN 0.625 nan 8.280 nan 0.000 0.449 233 L N 2.640 123.913 121.223 0.085 0.000 2.341 233 L HA 0.942 5.289 4.340 0.012 0.000 0.267 233 L C -0.531 176.382 176.870 0.071 0.000 1.009 233 L CA -1.340 53.507 54.840 0.012 0.000 0.819 233 L CB 2.130 44.198 42.059 0.015 0.000 1.323 233 L HN 0.779 nan 8.230 nan 0.000 0.425 234 V N -1.567 118.347 119.914 0.001 0.000 3.078 234 V HA 0.575 4.702 4.120 0.012 0.000 0.311 234 V C -0.877 175.230 176.094 0.021 0.000 1.138 234 V CA -0.778 61.483 62.300 -0.066 0.000 1.007 234 V CB 2.095 33.671 31.823 -0.412 0.000 1.045 234 V HN 0.772 nan 8.190 nan 0.000 0.432 235 E N 1.626 121.856 120.200 0.050 0.000 2.216 235 E HA 0.621 4.978 4.350 0.012 0.000 0.279 235 E C -0.720 175.951 176.600 0.118 0.000 0.997 235 E CA -0.622 55.831 56.400 0.088 0.000 0.817 235 E CB 1.902 31.631 29.700 0.048 0.000 1.096 235 E HN 0.666 nan 8.360 nan 0.000 0.393 236 K N 1.808 122.282 120.400 0.123 0.000 2.283 236 K HA 0.435 4.762 4.320 0.012 0.000 0.257 236 K C -2.287 174.378 176.600 0.108 0.000 1.066 236 K CA -1.628 54.715 56.287 0.093 0.000 0.891 236 K CB 1.060 33.475 32.500 -0.141 0.000 1.438 236 K HN 0.422 nan 8.250 nan 0.000 0.464 251 M N 4.225 123.893 119.600 0.114 0.000 2.277 251 M HA 0.690 5.177 4.480 0.012 0.000 0.350 251 M C -1.725 174.608 176.300 0.054 0.000 1.180 251 M CA 0.192 55.566 55.300 0.124 0.000 1.103 251 M CB 0.590 33.208 32.600 0.029 0.000 1.577 251 M HN 0.688 nan 8.290 nan 0.000 0.459 252 Y N 1.599 121.880 120.300 -0.032 0.000 2.534 252 Y HA 0.581 5.138 4.550 0.012 0.000 0.345 252 Y C -0.774 175.054 175.900 -0.120 0.000 1.031 252 Y CA -1.242 56.827 58.100 -0.053 0.000 1.022 252 Y CB 1.677 40.119 38.460 -0.032 0.000 1.292 252 Y HN 0.566 nan 8.280 nan 0.000 0.459 253 R N 1.535 122.029 120.500 -0.010 0.000 2.338 253 R HA 0.753 5.100 4.340 0.012 0.000 0.317 253 R C -2.088 174.005 176.300 -0.345 0.000 0.968 253 R CA -0.403 55.558 56.100 -0.233 0.000 0.849 253 R CB 1.008 31.155 30.300 -0.256 0.000 1.128 253 R HN 0.491 nan 8.270 nan 0.000 0.448 254 V N 4.974 124.522 119.914 -0.610 0.000 2.850 254 V HA 0.562 4.689 4.120 0.012 0.000 0.315 254 V C -0.740 174.908 176.094 -0.743 0.000 1.064 254 V CA -0.590 61.381 62.300 -0.549 0.000 0.979 254 V CB 1.592 33.064 31.823 -0.586 0.000 1.039 254 V HN 0.672 nan 8.190 nan 0.000 0.452 255 F N 1.816 121.678 119.950 -0.146 0.000 2.577 255 F HA 0.460 4.993 4.527 0.011 0.000 0.344 255 F C 0.093 175.930 175.800 0.062 0.000 1.145 255 F CA -0.289 57.675 58.000 -0.061 0.000 0.996 255 F CB 1.421 40.370 39.000 -0.085 0.000 1.248 255 F HN 0.460 nan 8.300 nan 0.000 0.447 256 E N 3.122 123.497 120.200 0.292 0.000 2.199 256 E HA 0.686 5.043 4.350 0.012 0.000 0.269 256 E C -1.770 174.902 176.600 0.119 0.000 0.899 256 E CA -0.772 55.797 56.400 0.281 0.000 0.772 256 E CB 2.631 32.578 29.700 0.411 0.000 1.155 256 E HN 0.451 nan 8.360 nan 0.000 0.408 257 V N 3.388 123.258 119.914 -0.073 0.000 2.808 257 V HA 0.907 5.034 4.120 0.012 0.000 0.308 257 V C -0.598 175.118 176.094 -0.629 0.000 1.099 257 V CA 0.337 62.421 62.300 -0.360 0.000 0.920 257 V CB 1.553 33.226 31.823 -0.252 0.000 1.014 257 V HN 0.815 nan 8.190 nan 0.000 0.425 258 G N 4.001 112.091 108.800 -1.183 0.000 2.753 258 G HA2 0.662 4.629 3.960 0.012 0.000 0.303 258 G HA3 0.662 4.629 3.960 0.012 0.000 0.303 258 G C -1.726 172.654 174.900 -0.868 0.000 1.242 258 G CA -0.143 44.350 45.100 -1.011 0.000 0.810 258 G HN 1.020 nan 8.290 nan 0.000 0.515 259 V N 0.300 119.956 119.914 -0.430 0.000 2.864 259 V HA 0.488 4.615 4.120 0.012 0.000 0.314 259 V C -0.375 175.657 176.094 -0.103 0.000 1.073 259 V CA -0.650 61.506 62.300 -0.240 0.000 0.956 259 V CB 1.975 33.685 31.823 -0.187 0.000 1.023 259 V HN 0.575 nan 8.190 nan 0.000 0.435 260 I N 3.440 123.847 120.570 -0.272 0.000 2.281 260 I HA 0.378 4.555 4.170 0.012 0.000 0.293 260 I C 0.373 176.371 176.117 -0.198 0.000 1.085 260 I CA -0.125 60.887 61.300 -0.480 0.000 1.257 260 I CB 0.425 37.908 38.000 -0.861 0.000 1.430 260 I HN 0.486 nan 8.210 nan 0.000 0.489 261 R N 3.805 124.249 120.500 -0.094 0.000 2.459 261 R HA 0.233 4.580 4.340 0.012 0.000 0.281 261 R C 0.086 176.423 176.300 0.062 0.000 1.050 261 R CA -0.386 55.733 56.100 0.032 0.000 1.055 261 R CB 0.630 30.974 30.300 0.073 0.000 1.045 261 R HN 0.432 nan 8.270 nan 0.000 0.495 262 N N 3.058 121.878 118.700 0.200 0.000 3.044 262 N HA 0.280 5.027 4.740 0.012 0.000 0.254 262 N C -2.133 173.487 175.510 0.182 0.000 1.253 262 N CA -1.827 51.431 53.050 0.348 0.000 0.944 262 N CB 0.998 39.768 38.487 0.473 0.000 1.217 262 N HN 0.377 nan 8.380 nan 0.000 0.498 263 P HA 0.145 nan 4.420 nan 0.000 0.231 263 P C 0.276 177.618 177.300 0.070 0.000 1.158 263 P CA 0.683 63.816 63.100 0.056 0.000 0.763 263 P CB 0.052 31.762 31.700 0.016 0.000 0.805 264 G N -0.686 108.185 108.800 0.118 0.000 2.255 264 G HA2 -0.202 3.765 3.960 0.012 0.000 0.239 264 G HA3 -0.202 3.765 3.960 0.012 0.000 0.239 264 G C 0.165 175.124 174.900 0.098 0.000 1.083 264 G CA -0.313 44.851 45.100 0.107 0.000 0.826 264 G HN 0.369 nan 8.290 nan 0.000 0.493 265 L N -0.076 121.217 121.223 0.116 0.000 3.110 265 L HA 0.431 4.778 4.340 0.012 0.000 0.266 265 L C 1.818 178.767 176.870 0.131 0.000 1.257 265 L CA -0.067 54.825 54.840 0.087 0.000 1.038 265 L CB 0.198 42.282 42.059 0.042 0.000 1.395 265 L HN 0.841 nan 8.230 nan 0.000 0.566 266 G N 1.294 110.218 108.800 0.207 0.000 2.379 266 G HA2 -0.150 3.816 3.960 0.012 0.000 0.297 266 G HA3 -0.150 3.816 3.960 0.012 0.000 0.297 266 G C 0.180 175.286 174.900 0.344 0.000 1.004 266 G CA 0.584 45.855 45.100 0.285 0.000 0.921 266 G HN 0.698 nan 8.290 nan 0.000 0.511 267 A N -0.673 122.272 122.820 0.208 0.000 2.565 267 A HA 0.798 5.125 4.320 0.012 0.000 0.298 267 A C -2.697 174.276 177.584 -1.018 0.000 1.062 267 A CA -0.713 51.112 52.037 -0.353 0.000 0.723 267 A CB 1.898 20.805 19.000 -0.156 0.000 1.282 267 A HN 0.252 nan 8.150 nan 0.000 0.400 268 P HA 0.344 nan 4.420 nan 0.000 0.269 268 P C -0.587 176.299 177.300 -0.690 0.000 1.209 268 P CA 0.128 62.155 63.100 -1.788 0.000 0.776 268 P CB 1.077 31.670 31.700 -1.846 0.000 0.876 269 V N 4.162 123.839 119.914 -0.395 0.000 2.443 269 V HA 0.225 4.352 4.120 0.012 0.000 0.293 269 V C -0.120 175.991 176.094 0.028 0.000 1.021 269 V CA -0.521 61.712 62.300 -0.111 0.000 0.848 269 V CB 0.813 32.592 31.823 -0.074 0.000 0.998 269 V HN 0.317 nan 8.190 nan 0.000 0.424 270 F N 4.293 124.128 119.950 -0.191 0.000 2.471 270 F HA 0.280 4.814 4.527 0.011 0.000 0.365 270 F C 0.735 176.585 175.800 0.082 0.000 1.095 270 F CA 0.034 57.937 58.000 -0.161 0.000 1.174 270 F CB 0.026 38.730 39.000 -0.493 0.000 1.105 270 F HN 0.524 nan 8.300 nan 0.000 0.535 271 H N 6.066 125.270 119.070 0.223 0.000 2.595 271 H HA 0.324 4.887 4.556 0.012 0.000 0.313 271 H C -0.499 174.926 175.328 0.162 0.000 1.023 271 H CA -1.006 55.131 56.048 0.148 0.000 1.218 271 H CB 1.007 30.806 29.762 0.063 0.000 1.403 271 H HN 0.693 nan 8.280 nan 0.000 0.477 272 M N 5.350 124.965 119.600 0.025 0.000 2.219 272 M HA 0.080 4.567 4.480 0.012 0.000 0.353 272 M C -0.538 175.509 176.300 -0.423 0.000 1.304 272 M CA 0.563 55.787 55.300 -0.127 0.000 1.115 272 M CB 0.753 33.373 32.600 0.033 0.000 1.664 272 M HN 0.673 nan 8.290 nan 0.000 0.459 273 T N 2.139 116.429 114.554 -0.440 0.000 2.986 273 T HA 0.244 4.601 4.350 0.012 0.000 0.264 273 T C -0.342 174.266 174.700 -0.153 0.000 0.964 273 T CA -0.325 61.555 62.100 -0.365 0.000 0.895 273 T CB -0.015 68.515 68.868 -0.563 0.000 1.163 273 T HN 0.711 nan 8.240 nan 0.000 0.517 274 N N 1.028 119.649 118.700 -0.131 0.000 2.425 274 N HA 0.483 5.230 4.740 0.012 0.000 0.289 274 N C -1.905 173.660 175.510 0.092 0.000 1.074 274 N CA -0.758 52.280 53.050 -0.019 0.000 0.905 274 N CB 1.740 40.176 38.487 -0.085 0.000 1.586 274 N HN 0.288 nan 8.380 nan 0.000 0.490 275 Y N 3.077 123.369 120.300 -0.013 0.000 2.571 275 Y HA 0.779 5.336 4.550 0.012 0.000 0.341 275 Y C -2.327 173.609 175.900 0.060 0.000 1.076 275 Y CA -1.059 57.061 58.100 0.034 0.000 1.029 275 Y CB 1.123 39.608 38.460 0.042 0.000 1.308 275 Y HN 0.466 nan 8.280 nan 0.000 0.461 276 L N 3.808 124.740 121.223 -0.485 0.000 2.445 276 L HA 0.609 4.956 4.340 0.012 0.000 0.262 276 L C -1.557 175.059 176.870 -0.422 0.000 0.974 276 L CA -0.352 54.209 54.840 -0.465 0.000 0.822 276 L CB 2.264 44.272 42.059 -0.084 0.000 1.339 276 L HN 0.863 nan 8.230 nan 0.000 0.409 277 E N 3.312 123.297 120.200 -0.358 0.000 2.266 277 E HA 0.526 4.883 4.350 0.012 0.000 0.268 277 E C -1.672 174.965 176.600 0.061 0.000 0.879 277 E CA -0.562 55.786 56.400 -0.086 0.000 0.762 277 E CB 1.748 31.453 29.700 0.008 0.000 1.199 277 E HN 0.710 nan 8.360 nan 0.000 0.422 278 Q N 4.093 123.961 119.800 0.113 0.000 2.263 278 Q HA 0.339 4.686 4.340 0.012 0.000 0.266 278 Q C -2.513 173.483 176.000 -0.007 0.000 1.002 278 Q CA -2.093 53.761 55.803 0.085 0.000 0.790 278 Q CB 2.661 31.462 28.738 0.105 0.000 1.272 278 Q HN 0.442 nan 8.270 nan 0.000 0.435 279 P HA 0.040 nan 4.420 nan 0.000 0.269 279 P C -0.565 176.561 177.300 -0.291 0.000 1.215 279 P CA -0.021 62.711 63.100 -0.613 0.000 0.780 279 P CB 0.990 32.304 31.700 -0.643 0.000 0.898 280 V N -1.120 118.623 119.914 -0.285 0.000 3.156 280 V HA 0.696 4.823 4.120 0.012 0.000 0.311 280 V C 0.855 176.880 176.094 -0.116 0.000 1.208 280 V CA -0.072 62.149 62.300 -0.131 0.000 1.063 280 V CB 0.984 32.765 31.823 -0.071 0.000 1.098 280 V HN 0.705 nan 8.190 nan 0.000 0.452 281 S N 0.826 116.488 115.700 -0.064 0.000 3.026 281 S HA 0.248 4.725 4.470 0.012 0.000 0.169 281 S C 0.521 175.105 174.600 -0.026 0.000 0.680 281 S CA 0.367 58.538 58.200 -0.049 0.000 0.826 281 S CB -0.960 62.214 63.200 -0.044 0.000 0.779 281 S HN 1.256 nan 8.310 nan 0.000 0.664 282 N N 2.829 121.521 118.700 -0.014 0.000 2.492 282 N HA 0.149 4.896 4.740 0.012 0.000 0.260 282 N C -0.207 175.308 175.510 0.008 0.000 1.215 282 N CA 0.118 53.169 53.050 0.001 0.000 0.923 282 N CB 0.134 38.625 38.487 0.007 0.000 1.092 282 N HN 0.585 nan 8.380 nan 0.000 0.448 283 D N 2.006 122.415 120.400 0.016 0.000 2.413 283 D HA -0.036 4.611 4.640 0.012 0.000 0.237 283 D C 0.600 176.918 176.300 0.030 0.000 1.171 283 D CA -0.045 53.968 54.000 0.021 0.000 0.839 283 D CB -0.235 40.582 40.800 0.029 0.000 0.950 283 D HN 0.590 nan 8.370 nan 0.000 0.499 284 L N 0.508 121.751 121.223 0.033 0.000 2.492 284 L HA 0.012 4.359 4.340 0.012 0.000 0.223 284 L C 1.500 178.407 176.870 0.062 0.000 1.132 284 L CA -0.088 54.779 54.840 0.045 0.000 0.850 284 L CB -0.344 41.741 42.059 0.043 0.000 0.966 284 L HN 0.028 nan 8.230 nan 0.000 0.454 285 S N 0.110 115.846 115.700 0.060 0.000 2.587 285 S HA 0.226 4.703 4.470 0.012 0.000 0.260 285 S C -0.108 174.537 174.600 0.075 0.000 1.353 285 S CA -0.509 57.741 58.200 0.082 0.000 0.995 285 S CB 1.245 64.486 63.200 0.068 0.000 0.912 285 S HN 0.328 nan 8.310 nan 0.000 0.568 286 N N -1.843 116.916 118.700 0.097 0.000 2.935 286 N HA 0.507 5.254 4.740 0.012 0.000 0.248 286 N C -1.910 173.659 175.510 0.097 0.000 1.276 286 N CA -0.515 52.585 53.050 0.083 0.000 0.906 286 N CB 1.436 39.978 38.487 0.093 0.000 1.564 286 N HN 0.881 nan 8.380 nan 0.000 0.500 287 c N 0.941 119.584 118.600 0.071 0.000 3.044 287 c HA 0.773 5.350 4.570 0.012 0.000 0.315 287 c C -0.805 173.311 174.090 0.044 0.000 1.320 287 c CA -0.966 55.398 56.329 0.058 0.000 1.582 287 c CB 1.182 43.752 42.510 0.101 0.000 2.039 287 c HN 0.751 nan 8.230 nan 0.000 0.466 288 M N 1.590 121.157 119.600 -0.055 0.000 2.142 288 M HA 0.697 5.184 4.480 0.012 0.000 0.299 288 M C -0.608 175.797 176.300 0.175 0.000 0.960 288 M CA -0.386 54.907 55.300 -0.012 0.000 0.920 288 M CB 1.018 33.403 32.600 -0.358 0.000 1.541 288 M HN 0.530 nan 8.290 nan 0.000 0.429 289 V N 1.089 121.225 119.914 0.370 0.000 2.743 289 V HA 1.049 5.176 4.120 0.012 0.000 0.301 289 V C -0.200 176.185 176.094 0.485 0.000 1.057 289 V CA -0.350 62.198 62.300 0.414 0.000 1.006 289 V CB 1.156 33.135 31.823 0.260 0.000 1.024 289 V HN 1.065 nan 8.190 nan 0.000 0.473 290 A N 4.373 127.386 122.820 0.321 0.000 2.486 290 A HA 0.879 5.206 4.320 0.012 0.000 0.300 290 A C -1.033 176.532 177.584 -0.032 0.000 1.048 290 A CA -0.735 51.287 52.037 -0.024 0.000 0.696 290 A CB 1.569 20.293 19.000 -0.460 0.000 1.278 290 A HN 0.966 nan 8.150 nan 0.000 0.405 291 L N 0.851 122.025 121.223 -0.083 0.000 2.301 291 L HA 0.940 5.287 4.340 0.012 0.000 0.264 291 L C 0.443 177.252 176.870 -0.102 0.000 1.016 291 L CA -0.489 54.311 54.840 -0.067 0.000 0.821 291 L CB 2.595 44.635 42.059 -0.032 0.000 1.346 291 L HN 1.288 nan 8.230 nan 0.000 0.429 292 G N -0.077 108.670 108.800 -0.088 0.000 2.329 292 G HA2 0.186 4.153 3.960 0.012 0.000 0.308 292 G HA3 0.186 4.153 3.960 0.012 0.000 0.308 292 G C -0.882 173.976 174.900 -0.069 0.000 1.587 292 G CA -0.948 44.102 45.100 -0.083 0.000 0.978 292 G HN 0.589 nan 8.290 nan 0.000 0.685 293 E N -0.219 119.951 120.200 -0.050 0.000 2.183 293 E HA -0.192 4.165 4.350 0.012 0.000 0.196 293 E C 1.385 177.965 176.600 -0.033 0.000 1.364 293 E CA 1.008 57.388 56.400 -0.034 0.000 0.700 293 E CB -1.229 28.449 29.700 -0.036 0.000 1.106 293 E HN 1.509 nan 8.360 nan 0.000 0.347 294 L N -2.608 118.592 121.223 -0.038 0.000 3.970 294 L HA -0.382 3.965 4.340 0.012 0.000 0.425 294 L C 0.666 177.485 176.870 -0.085 0.000 1.162 294 L CA 1.887 56.697 54.840 -0.051 0.000 0.968 294 L CB -1.766 40.312 42.059 0.032 0.000 1.896 294 L HN 0.506 nan 8.230 nan 0.000 1.006 295 K N -0.231 120.116 120.400 -0.089 0.000 2.509 295 K HA 0.870 5.197 4.320 0.012 0.000 0.266 295 K C -1.035 175.512 176.600 -0.089 0.000 0.987 295 K CA -1.302 54.930 56.287 -0.091 0.000 0.868 295 K CB 2.614 35.077 32.500 -0.063 0.000 1.421 295 K HN -0.033 nan 8.250 nan 0.000 0.444 296 L N 0.266 121.443 121.223 -0.078 0.000 2.356 296 L HA 0.758 5.105 4.340 0.012 0.000 0.277 296 L C -1.518 175.344 176.870 -0.013 0.000 0.996 296 L CA -0.330 54.488 54.840 -0.038 0.000 0.822 296 L CB 1.750 43.788 42.059 -0.035 0.000 1.256 296 L HN 0.884 nan 8.230 nan 0.000 0.413 297 A N 4.270 127.122 122.820 0.053 0.000 2.303 297 A HA 0.967 5.294 4.320 0.012 0.000 0.320 297 A C -0.606 177.121 177.584 0.238 0.000 1.192 297 A CA 0.000 52.103 52.037 0.110 0.000 0.821 297 A CB 1.128 20.222 19.000 0.158 0.000 1.188 297 A HN 1.321 nan 8.150 nan 0.000 0.492 298 A N 1.899 124.768 122.820 0.082 0.000 2.371 298 A HA 0.761 5.088 4.320 0.012 0.000 0.311 298 A C -1.420 176.102 177.584 -0.103 0.000 1.068 298 A CA -0.401 51.683 52.037 0.078 0.000 0.744 298 A CB 1.097 20.218 19.000 0.202 0.000 1.239 298 A HN 0.951 nan 8.150 nan 0.000 0.435 299 L N 2.045 123.116 121.223 -0.253 0.000 2.376 299 L HA 0.648 4.995 4.340 0.012 0.000 0.275 299 L C -0.756 176.023 176.870 -0.152 0.000 0.987 299 L CA 0.079 54.713 54.840 -0.342 0.000 0.828 299 L CB 1.320 42.913 42.059 -0.776 0.000 1.249 299 L HN 0.850 nan 8.230 nan 0.000 0.409 300 c N 2.853 121.474 118.600 0.035 0.000 2.779 300 c HA 0.806 5.383 4.570 0.012 0.000 0.314 300 c C -0.566 173.737 174.090 0.354 0.000 1.231 300 c CA -0.859 55.574 56.329 0.172 0.000 1.652 300 c CB 1.802 44.392 42.510 0.133 0.000 2.198 300 c HN 0.799 nan 8.230 nan 0.000 0.483 301 H N -1.004 118.198 119.070 0.219 0.000 3.037 301 H HA 0.402 4.966 4.556 0.013 0.000 0.355 301 H C 0.532 175.899 175.328 0.066 0.000 1.263 301 H CA 0.339 56.448 56.048 0.102 0.000 1.129 301 H CB 1.921 31.692 29.762 0.016 0.000 1.861 301 H HN 0.733 nan 8.280 nan 0.000 0.546 302 G N 1.494 110.551 108.800 0.428 0.000 2.426 302 G HA2 -0.048 3.918 3.960 0.012 0.000 0.214 302 G HA3 -0.048 3.918 3.960 0.012 0.000 0.214 302 G C 0.219 175.262 174.900 0.239 0.000 1.156 302 G CA 0.056 45.313 45.100 0.261 0.000 0.802 302 G HN 0.477 nan 8.290 nan 0.000 0.534 303 E N 0.512 120.876 120.200 0.273 0.000 2.349 303 E HA 0.198 4.555 4.350 0.012 0.000 0.262 303 E C -0.029 176.521 176.600 -0.084 0.000 1.088 303 E CA -0.262 56.114 56.400 -0.040 0.000 0.899 303 E CB 1.281 30.840 29.700 -0.235 0.000 1.044 303 E HN -0.005 nan 8.360 nan 0.000 0.420 304 D N -0.401 119.979 120.400 -0.033 0.000 2.423 304 D HA 0.050 4.697 4.640 0.012 0.000 0.212 304 D C -0.367 175.927 176.300 -0.010 0.000 1.060 304 D CA 0.492 54.510 54.000 0.029 0.000 0.872 304 D CB 0.519 41.377 40.800 0.098 0.000 1.012 304 D HN 0.048 nan 8.370 nan 0.000 0.503 305 S N 1.487 117.130 115.700 -0.096 0.000 2.516 305 S HA 0.317 4.794 4.470 0.012 0.000 0.268 305 S C -0.089 174.327 174.600 -0.307 0.000 1.251 305 S CA -0.650 57.396 58.200 -0.257 0.000 1.153 305 S CB 0.754 63.848 63.200 -0.178 0.000 1.009 305 S HN 0.017 nan 8.310 nan 0.000 0.479 306 I N 2.598 122.971 120.570 -0.327 0.000 2.474 306 I HA 0.249 4.426 4.170 0.012 0.000 0.287 306 I C 0.649 176.638 176.117 -0.214 0.000 1.048 306 I CA -0.243 60.881 61.300 -0.293 0.000 1.383 306 I CB 0.297 38.143 38.000 -0.256 0.000 1.412 306 I HN 0.288 nan 8.210 nan 0.000 0.531 307 T N 6.998 121.469 114.554 -0.138 0.000 2.801 307 T HA 0.488 4.845 4.350 0.012 0.000 0.306 307 T C 0.621 175.317 174.700 -0.007 0.000 1.020 307 T CA -0.451 61.613 62.100 -0.059 0.000 0.948 307 T CB 0.256 69.128 68.868 0.007 0.000 0.962 307 T HN 0.266 nan 8.240 nan 0.000 0.465 308 I N 4.705 125.281 120.570 0.012 0.000 2.906 308 I HA -0.007 4.170 4.170 0.012 0.000 0.302 308 I C -1.743 174.420 176.117 0.077 0.000 1.220 308 I CA -1.275 60.048 61.300 0.038 0.000 1.441 308 I CB 0.010 38.034 38.000 0.039 0.000 1.336 308 I HN 0.307 nan 8.210 nan 0.000 0.565 309 P HA -0.070 nan 4.420 nan 0.000 0.261 309 P C -0.520 176.860 177.300 0.133 0.000 1.173 309 P CA 0.567 63.648 63.100 -0.032 0.000 0.760 309 P CB 0.220 31.898 31.700 -0.036 0.000 0.783 310 Y N 0.881 121.171 120.300 -0.016 0.000 2.142 310 Y HA -0.105 4.460 4.550 0.025 0.000 0.367 310 Y C 2.025 177.918 175.900 -0.012 0.000 1.278 310 Y CA -1.106 56.985 58.100 -0.015 0.000 1.724 310 Y CB 0.021 38.472 38.460 -0.015 0.000 1.476 310 Y HN 0.341 nan 8.280 nan 0.000 0.685 311 Q N 0.504 120.411 119.800 0.178 0.000 2.594 311 Q HA 0.131 4.478 4.340 0.012 0.000 0.215 311 Q C 0.574 176.614 176.000 0.068 0.000 0.962 311 Q CA 0.801 56.655 55.803 0.086 0.000 1.003 311 Q CB -0.878 27.889 28.738 0.049 0.000 1.000 311 Q HN 0.848 nan 8.270 nan 0.000 0.571 312 G N -0.734 108.109 108.800 0.072 0.000 2.161 312 G HA2 -0.187 3.780 3.960 0.012 0.000 0.140 312 G HA3 -0.187 3.780 3.960 0.012 0.000 0.140 312 G C 0.029 174.942 174.900 0.021 0.000 1.040 312 G CA -0.235 44.886 45.100 0.036 0.000 0.735 312 G HN 0.577 nan 8.290 nan 0.000 0.496 313 S N 0.497 116.208 115.700 0.017 0.000 3.988 313 S HA 0.481 4.958 4.470 0.012 0.000 0.180 313 S C 1.902 176.471 174.600 -0.051 0.000 1.242 313 S CA 1.066 59.253 58.200 -0.022 0.000 0.947 313 S CB -0.187 62.966 63.200 -0.078 0.000 1.519 313 S HN 2.307 nan 8.310 nan 0.000 0.439 314 G N 2.101 110.883 108.800 -0.029 0.000 2.595 314 G HA2 -0.342 3.625 3.960 0.012 0.000 0.297 314 G HA3 -0.342 3.625 3.960 0.012 0.000 0.297 314 G C -0.205 174.673 174.900 -0.037 0.000 1.181 314 G CA 0.434 45.513 45.100 -0.034 0.000 0.963 314 G HN 1.166 nan 8.290 nan 0.000 0.541 315 K N 0.379 120.747 120.400 -0.052 0.000 2.375 315 K HA 0.727 5.054 4.320 0.012 0.000 0.249 315 K C 0.565 177.118 176.600 -0.077 0.000 0.942 315 K CA -0.204 56.053 56.287 -0.050 0.000 0.806 315 K CB 1.937 34.413 32.500 -0.042 0.000 1.227 315 K HN 1.078 nan 8.250 nan 0.000 0.430 316 G N 1.250 110.007 108.800 -0.071 0.000 2.714 316 G HA2 0.397 4.363 3.960 0.012 0.000 0.197 316 G HA3 0.397 4.363 3.960 0.012 0.000 0.197 316 G C -0.693 174.153 174.900 -0.089 0.000 1.449 316 G CA -0.851 44.191 45.100 -0.098 0.000 1.065 316 G HN 0.401 nan 8.290 nan 0.000 0.575 317 V N -0.268 119.591 119.914 -0.091 0.000 2.837 317 V HA 0.604 4.731 4.120 0.012 0.000 0.310 317 V C 0.116 176.142 176.094 -0.114 0.000 1.059 317 V CA -0.480 61.748 62.300 -0.120 0.000 1.004 317 V CB 1.444 33.201 31.823 -0.110 0.000 1.045 317 V HN 0.630 nan 8.190 nan 0.000 0.465 318 S N 0.940 116.568 115.700 -0.120 0.000 2.600 318 S HA 0.799 5.276 4.470 0.012 0.000 0.300 318 S C -0.970 173.597 174.600 -0.054 0.000 1.087 318 S CA -0.401 57.808 58.200 0.016 0.000 0.965 318 S CB 1.533 64.842 63.200 0.183 0.000 1.089 318 S HN 0.394 nan 8.310 nan 0.000 0.496 319 F N 1.387 121.383 119.950 0.077 0.000 2.403 319 F HA 0.444 4.975 4.527 0.008 0.000 0.326 319 F C 0.854 176.472 175.800 -0.304 0.000 1.081 319 F CA -0.708 57.269 58.000 -0.038 0.000 1.041 319 F CB 0.775 39.727 39.000 -0.080 0.000 1.234 319 F HN 0.351 nan 8.300 nan 0.000 0.503 320 Q N 2.593 122.132 119.800 -0.435 0.000 2.322 320 Q HA 0.304 4.651 4.340 0.012 0.000 0.256 320 Q C -1.356 174.317 176.000 -0.545 0.000 0.960 320 Q CA -0.811 54.311 55.803 -1.135 0.000 0.934 320 Q CB 1.307 29.337 28.738 -1.181 0.000 1.200 320 Q HN 0.630 nan 8.270 nan 0.000 0.435 321 L N 4.839 125.756 121.223 -0.509 0.000 2.334 321 L HA 0.483 4.830 4.340 0.012 0.000 0.277 321 L C -1.314 175.335 176.870 -0.369 0.000 1.075 321 L CA -0.245 54.401 54.840 -0.323 0.000 0.804 321 L CB 1.710 43.641 42.059 -0.214 0.000 1.174 321 L HN 0.378 nan 8.230 nan 0.000 0.438 322 V N 4.998 124.703 119.914 -0.349 0.000 2.567 322 V HA 0.430 4.557 4.120 0.012 0.000 0.298 322 V C -0.578 175.328 176.094 -0.312 0.000 1.047 322 V CA -0.845 61.173 62.300 -0.470 0.000 0.880 322 V CB 1.446 32.663 31.823 -1.010 0.000 1.009 322 V HN 0.770 nan 8.190 nan 0.000 0.429 323 K N 4.702 124.964 120.400 -0.230 0.000 2.358 323 K HA 0.808 5.135 4.320 0.012 0.000 0.260 323 K C -1.929 174.587 176.600 -0.141 0.000 0.956 323 K CA -0.605 55.595 56.287 -0.144 0.000 0.834 323 K CB 1.531 33.973 32.500 -0.096 0.000 1.102 323 K HN 0.485 nan 8.250 nan 0.000 0.431 324 L N 2.314 123.465 121.223 -0.121 0.000 2.388 324 L HA 0.539 4.886 4.340 0.012 0.000 0.264 324 L C 0.310 177.123 176.870 -0.096 0.000 0.998 324 L CA -0.433 54.344 54.840 -0.105 0.000 0.817 324 L CB 1.988 43.982 42.059 -0.108 0.000 1.338 324 L HN 0.772 nan 8.230 nan 0.000 0.414 325 G N 0.013 108.766 108.800 -0.079 0.000 2.451 325 G HA2 0.475 4.442 3.960 0.012 0.000 0.303 325 G HA3 0.475 4.442 3.960 0.012 0.000 0.303 325 G C 1.005 175.783 174.900 -0.203 0.000 1.166 325 G CA -0.110 44.939 45.100 -0.085 0.000 0.884 325 G HN 0.684 nan 8.290 nan 0.000 0.514 326 V N -2.784 116.911 119.914 -0.367 0.000 2.828 326 V HA 0.063 4.190 4.120 0.012 0.000 0.260 326 V C 0.148 175.690 176.094 -0.921 0.000 1.101 326 V CA 0.401 62.262 62.300 -0.732 0.000 1.123 326 V CB -1.359 29.872 31.823 -0.987 0.000 0.704 326 V HN 0.474 nan 8.190 nan 0.000 0.493 327 W N -0.166 121.088 121.300 -0.077 0.000 2.683 327 W HA 0.597 5.264 4.660 0.012 0.000 0.329 327 W C 0.177 176.670 176.519 -0.043 0.000 1.037 327 W CA -1.164 56.147 57.345 -0.056 0.000 1.232 327 W CB 1.002 30.437 29.460 -0.042 0.000 1.390 327 W HN -0.246 nan 8.180 nan 0.000 0.465 328 K N 2.448 122.943 120.400 0.158 0.000 2.542 328 K HA 0.220 4.547 4.320 0.012 0.000 0.276 328 K C 0.312 176.967 176.600 0.092 0.000 0.963 328 K CA 0.971 57.311 56.287 0.088 0.000 0.975 328 K CB 0.454 33.000 32.500 0.077 0.000 0.901 328 K HN 0.710 nan 8.250 nan 0.000 0.506 329 S N 1.907 117.636 115.700 0.048 0.000 2.615 329 S HA 0.274 4.751 4.470 0.012 0.000 0.268 329 S C -2.657 171.950 174.600 0.012 0.000 1.146 329 S CA -1.115 57.106 58.200 0.036 0.000 0.818 329 S CB 1.654 64.880 63.200 0.042 0.000 1.111 329 S HN 0.427 nan 8.310 nan 0.000 0.465 330 P HA 0.101 nan 4.420 nan 0.000 0.233 330 P C 1.047 178.341 177.300 -0.011 0.000 1.167 330 P CA 1.009 64.108 63.100 -0.003 0.000 0.770 330 P CB -0.340 31.359 31.700 -0.001 0.000 0.837 331 T N -3.794 110.755 114.554 -0.009 0.000 3.148 331 T HA 0.038 4.395 4.350 0.012 0.000 0.253 331 T C 0.433 175.114 174.700 -0.032 0.000 1.134 331 T CA -0.071 62.019 62.100 -0.018 0.000 1.051 331 T CB -0.675 68.186 68.868 -0.012 0.000 0.959 331 T HN 0.003 nan 8.240 nan 0.000 0.525 332 D N 2.677 123.056 120.400 -0.035 0.000 2.382 332 D HA 0.526 5.173 4.640 0.012 0.000 0.245 332 D C 0.231 176.489 176.300 -0.071 0.000 1.120 332 D CA 0.084 54.048 54.000 -0.060 0.000 0.890 332 D CB 0.856 41.620 40.800 -0.059 0.000 1.201 332 D HN 0.532 nan 8.370 nan 0.000 0.433 333 M N -0.438 119.102 119.600 -0.101 0.000 2.833 333 M HA 0.395 4.882 4.480 0.012 0.000 0.270 333 M C -1.837 174.370 176.300 -0.154 0.000 1.209 333 M CA -1.007 54.231 55.300 -0.103 0.000 0.826 333 M CB 2.321 34.874 32.600 -0.078 0.000 1.657 333 M HN 0.238 nan 8.290 nan 0.000 0.492 334 Q N 0.801 120.510 119.800 -0.151 0.000 2.416 334 Q HA 0.883 5.230 4.340 0.012 0.000 0.281 334 Q C -1.695 174.193 176.000 -0.186 0.000 1.067 334 Q CA -0.733 54.937 55.803 -0.222 0.000 0.809 334 Q CB 2.555 31.149 28.738 -0.240 0.000 1.418 334 Q HN 0.946 nan 8.270 nan 0.000 0.411 335 S N 1.045 116.581 115.700 -0.274 0.000 2.550 335 S HA 0.547 5.023 4.470 0.012 0.000 0.270 335 S C -2.136 172.248 174.600 -0.360 0.000 1.145 335 S CA -0.657 57.429 58.200 -0.190 0.000 0.852 335 S CB 1.027 64.172 63.200 -0.091 0.000 1.119 335 S HN 0.664 nan 8.310 nan 0.000 0.465 336 W N 3.283 124.567 121.300 -0.026 0.000 2.228 336 W HA 0.461 5.127 4.660 0.009 0.000 0.364 336 W C -0.317 176.199 176.519 -0.005 0.000 0.917 336 W CA -0.512 56.819 57.345 -0.024 0.000 1.513 336 W CB 0.769 30.202 29.460 -0.045 0.000 1.494 336 W HN 0.387 nan 8.180 nan 0.000 0.346 337 V N 6.610 126.567 119.914 0.072 0.000 2.470 337 V HA 0.148 4.275 4.120 0.012 0.000 0.276 337 V C -1.350 174.845 176.094 0.168 0.000 1.040 337 V CA -1.680 60.676 62.300 0.093 0.000 1.008 337 V CB 0.434 32.279 31.823 0.037 0.000 0.990 337 V HN 0.182 nan 8.190 nan 0.000 0.477 338 P HA 0.228 nan 4.420 nan 0.000 0.282 338 P C -0.791 176.593 177.300 0.140 0.000 1.249 338 P CA -0.662 62.513 63.100 0.124 0.000 0.806 338 P CB 1.586 33.331 31.700 0.075 0.000 0.984 339 L N 2.550 123.868 121.223 0.159 0.000 2.319 339 L HA 0.191 4.538 4.340 0.012 0.000 0.280 339 L C 0.750 177.672 176.870 0.087 0.000 1.099 339 L CA -0.009 54.930 54.840 0.165 0.000 0.828 339 L CB 0.311 42.510 42.059 0.233 0.000 1.150 339 L HN 0.372 nan 8.230 nan 0.000 0.442 340 S N 2.603 118.342 115.700 0.065 0.000 2.611 340 S HA 0.005 4.482 4.470 0.012 0.000 0.317 340 S C 0.790 175.407 174.600 0.028 0.000 1.208 340 S CA 0.035 58.257 58.200 0.038 0.000 1.217 340 S CB -0.494 62.721 63.200 0.025 0.000 1.085 340 S HN 0.761 nan 8.310 nan 0.000 0.529 341 T N 1.855 116.425 114.554 0.026 0.000 3.418 341 T HA 0.150 4.507 4.350 0.012 0.000 0.239 341 T C 0.740 175.448 174.700 0.014 0.000 0.905 341 T CA -0.443 61.670 62.100 0.022 0.000 0.929 341 T CB 0.065 68.949 68.868 0.026 0.000 1.121 341 T HN 0.650 nan 8.240 nan 0.000 0.608 342 D N 1.659 122.063 120.400 0.007 0.000 2.346 342 D HA -0.029 4.618 4.640 0.012 0.000 0.206 342 D C -0.699 175.597 176.300 -0.007 0.000 1.001 342 D CA 0.319 54.320 54.000 0.001 0.000 0.871 342 D CB 0.277 41.077 40.800 -0.001 0.000 0.943 342 D HN 0.519 nan 8.370 nan 0.000 0.518 343 D N 1.743 122.136 120.400 -0.012 0.000 2.477 343 D HA 0.156 4.803 4.640 0.012 0.000 0.239 343 D C -1.474 174.816 176.300 -0.015 0.000 1.102 343 D CA -1.391 52.594 54.000 -0.026 0.000 0.901 343 D CB 1.867 42.638 40.800 -0.050 0.000 1.026 343 D HN 0.090 nan 8.370 nan 0.000 0.515 344 P HA -0.109 nan 4.420 nan 0.000 0.225 344 P C 1.419 178.714 177.300 -0.008 0.000 1.156 344 P CA 0.221 63.321 63.100 -0.001 0.000 0.787 344 P CB 0.538 32.239 31.700 0.001 0.000 0.802 345 V N 0.341 120.244 119.914 -0.019 0.000 2.515 345 V HA -0.066 4.061 4.120 0.012 0.000 0.250 345 V C 1.329 177.407 176.094 -0.027 0.000 1.058 345 V CA 0.775 63.064 62.300 -0.020 0.000 1.064 345 V CB -0.639 31.169 31.823 -0.025 0.000 0.675 345 V HN -0.080 nan 8.190 nan 0.000 0.461 346 I N 1.281 121.828 120.570 -0.039 0.000 2.436 346 I HA 0.117 4.294 4.170 0.012 0.000 0.289 346 I C 1.297 177.403 176.117 -0.017 0.000 1.083 346 I CA 0.101 61.375 61.300 -0.042 0.000 1.372 346 I CB 0.592 38.556 38.000 -0.060 0.000 1.408 346 I HN 0.188 nan 8.210 nan 0.000 0.516 347 D N 6.256 126.648 120.400 -0.013 0.000 2.087 347 D HA 0.025 4.672 4.640 0.012 0.000 0.201 347 D C 0.908 177.196 176.300 -0.019 0.000 0.980 347 D CA 1.512 55.508 54.000 -0.005 0.000 0.849 347 D CB 0.509 41.310 40.800 0.001 0.000 1.001 347 D HN 0.517 nan 8.370 nan 0.000 0.452 348 R N -1.112 119.359 120.500 -0.048 0.000 2.885 348 R HA 0.628 4.975 4.340 0.012 0.000 0.260 348 R C -0.874 175.337 176.300 -0.149 0.000 1.107 348 R CA -0.784 55.226 56.100 -0.150 0.000 0.978 348 R CB 1.598 31.702 30.300 -0.327 0.000 1.227 348 R HN -0.045 nan 8.270 nan 0.000 0.473 349 L N 2.124 123.199 121.223 -0.246 0.000 2.377 349 L HA 0.405 4.752 4.340 0.012 0.000 0.270 349 L C -1.335 175.412 176.870 -0.205 0.000 0.991 349 L CA -0.525 54.237 54.840 -0.130 0.000 0.851 349 L CB 1.205 43.236 42.059 -0.048 0.000 1.218 349 L HN 0.531 nan 8.230 nan 0.000 0.420 350 Y N 4.256 124.611 120.300 0.092 0.000 2.714 350 Y HA 0.321 4.872 4.550 0.002 0.000 0.333 350 Y C 0.466 176.509 175.900 0.237 0.000 1.220 350 Y CA -0.351 57.857 58.100 0.180 0.000 1.513 350 Y CB 0.174 38.802 38.460 0.280 0.000 1.435 350 Y HN 0.392 nan 8.280 nan 0.000 0.489 351 L N 1.550 122.930 121.223 0.262 0.000 2.472 351 L HA 0.296 4.643 4.340 0.012 0.000 0.260 351 L C 0.891 178.014 176.870 0.422 0.000 1.209 351 L CA 0.251 55.298 54.840 0.345 0.000 0.817 351 L CB 0.797 42.969 42.059 0.189 0.000 1.106 351 L HN 0.622 nan 8.230 nan 0.000 0.479 352 S N -1.149 114.865 115.700 0.524 0.000 5.707 352 S HA 0.123 4.600 4.470 0.012 0.000 0.128 352 S C -0.132 174.389 174.600 -0.130 0.000 1.212 352 S CA -0.355 57.906 58.200 0.102 0.000 1.212 352 S CB 0.724 63.937 63.200 0.021 0.000 2.049 352 S HN 0.443 nan 8.310 nan 0.000 0.680 353 S N 1.631 117.010 115.700 -0.534 0.000 2.647 353 S HA 0.676 5.153 4.470 0.012 0.000 0.300 353 S C -1.959 172.211 174.600 -0.717 0.000 1.129 353 S CA -0.519 57.454 58.200 -0.379 0.000 1.029 353 S CB 0.438 63.542 63.200 -0.159 0.000 1.007 353 S HN 0.552 nan 8.310 nan 0.000 0.484 354 H N 3.256 122.406 119.070 0.133 0.000 2.782 354 H HA 0.386 4.950 4.556 0.013 0.000 0.347 354 H C -0.649 174.841 175.328 0.270 0.000 1.038 354 H CA -0.671 55.496 56.048 0.200 0.000 1.255 354 H CB 1.452 31.341 29.762 0.212 0.000 1.623 354 H HN 0.437 nan 8.280 nan 0.000 0.525 355 R N 1.522 122.197 120.500 0.291 0.000 2.288 355 R HA 0.449 4.796 4.340 0.012 0.000 0.326 355 R C 0.324 176.617 176.300 -0.011 0.000 0.959 355 R CA -0.469 55.728 56.100 0.161 0.000 0.834 355 R CB 1.565 31.881 30.300 0.027 0.000 1.157 355 R HN 0.757 nan 8.270 nan 0.000 0.470 356 G N 0.918 109.636 108.800 -0.137 0.000 2.613 356 G HA2 0.520 4.487 3.960 0.012 0.000 0.303 356 G HA3 0.520 4.487 3.960 0.012 0.000 0.303 356 G C -1.042 173.530 174.900 -0.547 0.000 1.312 356 G CA -0.428 44.280 45.100 -0.654 0.000 1.036 356 G HN 0.407 nan 8.290 nan 0.000 0.513 357 V N -1.026 118.558 119.914 -0.551 0.000 2.686 357 V HA 0.644 4.771 4.120 0.012 0.000 0.306 357 V C -0.693 175.198 176.094 -0.339 0.000 1.065 357 V CA -1.032 61.033 62.300 -0.391 0.000 0.894 357 V CB 1.411 32.999 31.823 -0.393 0.000 1.004 357 V HN 0.605 nan 8.190 nan 0.000 0.424 358 I N 6.158 126.568 120.570 -0.266 0.000 2.337 358 I HA 0.750 4.927 4.170 0.012 0.000 0.291 358 I C 0.482 176.522 176.117 -0.127 0.000 1.046 358 I CA 0.074 61.255 61.300 -0.199 0.000 1.324 358 I CB 1.142 39.050 38.000 -0.154 0.000 1.409 358 I HN 0.969 nan 8.210 nan 0.000 0.494 359 A N 4.184 126.941 122.820 -0.104 0.000 2.488 359 A HA 0.539 4.866 4.320 0.012 0.000 0.298 359 A C -0.241 177.290 177.584 -0.088 0.000 1.044 359 A CA -0.413 51.586 52.037 -0.064 0.000 0.693 359 A CB 1.250 20.252 19.000 0.002 0.000 1.272 359 A HN 0.709 nan 8.150 nan 0.000 0.402 360 D N 1.223 121.582 120.400 -0.070 0.000 2.746 360 D HA -0.166 4.481 4.640 0.012 0.000 0.236 360 D C 0.371 176.624 176.300 -0.078 0.000 1.129 360 D CA 1.757 55.711 54.000 -0.077 0.000 0.691 360 D CB -1.026 39.705 40.800 -0.115 0.000 1.077 360 D HN 0.830 nan 8.370 nan 0.000 0.432 361 N N -0.046 118.615 118.700 -0.066 0.000 2.714 361 N HA -0.269 4.478 4.740 0.012 0.000 0.252 361 N C -0.782 174.684 175.510 -0.072 0.000 1.014 361 N CA 1.687 54.700 53.050 -0.061 0.000 0.735 361 N CB -0.543 37.916 38.487 -0.046 0.000 0.924 361 N HN 0.796 nan 8.380 nan 0.000 0.540 362 Q N -0.857 118.885 119.800 -0.096 0.000 2.353 362 Q HA 0.650 4.997 4.340 0.012 0.000 0.275 362 Q C -1.771 174.133 176.000 -0.159 0.000 1.029 362 Q CA -0.593 55.144 55.803 -0.111 0.000 0.848 362 Q CB 1.717 30.375 28.738 -0.132 0.000 1.390 362 Q HN 0.284 nan 8.270 nan 0.000 0.401 363 A N 3.281 125.993 122.820 -0.180 0.000 2.291 363 A HA 0.637 4.964 4.320 0.012 0.000 0.311 363 A C -1.170 176.101 177.584 -0.521 0.000 1.224 363 A CA -0.537 51.254 52.037 -0.410 0.000 0.821 363 A CB 0.880 19.629 19.000 -0.418 0.000 1.172 363 A HN 0.616 nan 8.150 nan 0.000 0.494 364 K N 1.467 121.525 120.400 -0.571 0.000 2.156 364 K HA 0.629 4.956 4.320 0.012 0.000 0.250 364 K C -1.236 175.043 176.600 -0.536 0.000 0.955 364 K CA -0.390 55.692 56.287 -0.342 0.000 0.855 364 K CB 1.567 33.995 32.500 -0.119 0.000 1.101 364 K HN 0.749 nan 8.250 nan 0.000 0.434 365 W N 0.174 121.486 121.300 0.019 0.000 3.217 365 W HA 0.520 5.185 4.660 0.010 0.000 0.323 365 W C -1.244 175.300 176.519 0.042 0.000 1.216 365 W CA -0.880 56.474 57.345 0.015 0.000 1.194 365 W CB 2.018 31.444 29.460 -0.057 0.000 1.397 365 W HN 0.559 nan 8.180 nan 0.000 0.537 366 A N 2.708 125.711 122.820 0.303 0.000 2.311 366 A HA 0.734 5.061 4.320 0.012 0.000 0.306 366 A C -0.924 176.756 177.584 0.161 0.000 1.189 366 A CA -0.533 51.657 52.037 0.256 0.000 0.791 366 A CB 0.938 20.122 19.000 0.307 0.000 1.172 366 A HN 0.659 nan 8.150 nan 0.000 0.481 367 V N 0.298 120.239 119.914 0.045 0.000 2.876 367 V HA 0.849 4.976 4.120 0.012 0.000 0.312 367 V C -2.999 173.134 176.094 0.066 0.000 1.085 367 V CA -2.592 59.660 62.300 -0.080 0.000 0.945 367 V CB 2.212 33.828 31.823 -0.345 0.000 1.017 367 V HN 0.663 nan 8.190 nan 0.000 0.428 368 P HA 0.300 nan 4.420 nan 0.000 0.271 368 P C -0.317 177.089 177.300 0.177 0.000 1.220 368 P CA 0.540 63.728 63.100 0.146 0.000 0.768 368 P CB 0.990 32.877 31.700 0.311 0.000 0.848 369 T N -0.771 113.837 114.554 0.090 0.000 2.893 369 T HA 0.536 4.893 4.350 0.012 0.000 0.293 369 T C 0.027 174.754 174.700 0.045 0.000 1.027 369 T CA -0.642 61.500 62.100 0.069 0.000 0.988 369 T CB 1.002 69.866 68.868 -0.007 0.000 1.043 369 T HN 0.401 nan 8.240 nan 0.000 0.461 370 T N 1.408 116.009 114.554 0.078 0.000 2.913 370 T HA 0.716 5.073 4.350 0.012 0.000 0.287 370 T C -0.134 174.571 174.700 0.008 0.000 1.008 370 T CA -1.029 61.102 62.100 0.051 0.000 1.067 370 T CB 0.758 69.683 68.868 0.094 0.000 0.996 370 T HN 0.811 nan 8.240 nan 0.000 0.513 371 R N 0.194 120.711 120.500 0.027 0.000 2.725 371 R HA 0.437 4.784 4.340 0.012 0.000 0.277 371 R C 1.308 177.643 176.300 0.059 0.000 0.987 371 R CA -0.602 55.511 56.100 0.021 0.000 0.901 371 R CB 1.610 31.903 30.300 -0.011 0.000 1.207 371 R HN 0.918 nan 8.270 nan 0.000 0.463 372 T N -2.966 111.608 114.554 0.035 0.000 3.007 372 T HA -0.124 4.233 4.350 0.012 0.000 0.270 372 T C 0.866 175.596 174.700 0.049 0.000 1.107 372 T CA 1.209 63.325 62.100 0.027 0.000 1.118 372 T CB -0.167 68.703 68.868 0.004 0.000 0.889 372 T HN 0.691 nan 8.240 nan 0.000 0.506 373 D N 1.565 122.023 120.400 0.096 0.000 2.463 373 D HA 0.024 4.671 4.640 0.012 0.000 0.224 373 D C 0.776 177.176 176.300 0.167 0.000 1.174 373 D CA -0.040 54.028 54.000 0.113 0.000 0.829 373 D CB -0.082 40.793 40.800 0.125 0.000 0.993 373 D HN 0.452 nan 8.370 nan 0.000 0.497 374 D N 1.851 122.365 120.400 0.190 0.000 2.123 374 D HA -0.251 4.396 4.640 0.012 0.000 0.196 374 D C 1.502 177.748 176.300 -0.090 0.000 0.992 374 D CA 1.235 55.328 54.000 0.155 0.000 0.833 374 D CB -0.196 40.695 40.800 0.152 0.000 0.954 374 D HN 0.233 nan 8.370 nan 0.000 0.455 375 K N -0.483 119.891 120.400 -0.042 0.000 2.137 375 K HA 0.088 4.415 4.320 0.012 0.000 0.202 375 K C 2.045 178.612 176.600 -0.056 0.000 1.052 375 K CA 0.292 56.548 56.287 -0.051 0.000 0.961 375 K CB -0.173 32.318 32.500 -0.016 0.000 0.741 375 K HN 0.063 nan 8.250 nan 0.000 0.452 376 L N 1.514 122.717 121.223 -0.035 0.000 2.447 376 L HA -0.139 4.208 4.340 0.012 0.000 0.225 376 L C 1.355 178.190 176.870 -0.058 0.000 1.148 376 L CA 1.612 56.435 54.840 -0.028 0.000 0.808 376 L CB -0.041 42.018 42.059 0.000 0.000 0.928 376 L HN 0.078 nan 8.230 nan 0.000 0.448 377 R N -3.307 117.112 120.500 -0.136 0.000 2.568 377 R HA 0.203 4.550 4.340 0.012 0.000 0.254 377 R C 1.395 177.505 176.300 -0.317 0.000 0.925 377 R CA 0.300 56.279 56.100 -0.202 0.000 1.025 377 R CB 0.009 30.191 30.300 -0.197 0.000 1.428 377 R HN 0.239 nan 8.270 nan 0.000 0.573 378 M N 0.413 119.788 119.600 -0.375 0.000 2.638 378 M HA 0.185 4.672 4.480 0.012 0.000 0.256 378 M C 1.724 177.972 176.300 -0.086 0.000 1.282 378 M CA 0.864 55.973 55.300 -0.319 0.000 1.155 378 M CB 0.507 32.803 32.600 -0.506 0.000 1.345 378 M HN -0.156 nan 8.290 nan 0.000 0.523 379 E N 0.363 120.534 120.200 -0.047 0.000 2.149 379 E HA -0.278 4.079 4.350 0.012 0.000 0.215 379 E C 1.791 178.446 176.600 0.091 0.000 1.055 379 E CA 2.465 58.911 56.400 0.076 0.000 0.870 379 E CB -0.641 29.079 29.700 0.035 0.000 0.764 379 E HN 0.672 nan 8.360 nan 0.000 0.463 380 T N -1.104 113.463 114.554 0.021 0.000 2.643 380 T HA -0.211 4.146 4.350 0.012 0.000 0.264 380 T C 2.417 177.124 174.700 0.013 0.000 1.045 380 T CA 1.962 64.065 62.100 0.005 0.000 1.155 380 T CB -1.300 67.560 68.868 -0.014 0.000 0.863 380 T HN 0.377 nan 8.240 nan 0.000 0.420 381 c N 0.771 119.377 118.600 0.009 0.000 2.403 381 c HA -0.081 4.496 4.570 0.012 0.000 0.279 381 c C 2.321 176.464 174.090 0.089 0.000 1.269 381 c CA 0.821 57.159 56.329 0.016 0.000 1.774 381 c CB -2.194 40.304 42.510 -0.019 0.000 1.993 381 c HN 0.538 nan 8.230 nan 0.000 0.496 382 F N 1.899 121.816 119.950 -0.055 0.000 2.060 382 F HA -0.033 4.505 4.527 0.018 0.000 0.295 382 F C 2.484 178.271 175.800 -0.022 0.000 1.120 382 F CA 2.214 60.194 58.000 -0.034 0.000 1.205 382 F CB -1.206 37.769 39.000 -0.042 0.000 0.986 382 F HN 0.311 nan 8.300 nan 0.000 0.470 383 Q N -0.316 119.333 119.800 -0.251 0.000 2.135 383 Q HA -0.241 4.106 4.340 0.012 0.000 0.204 383 Q C 2.167 178.040 176.000 -0.212 0.000 0.981 383 Q CA 1.515 57.098 55.803 -0.366 0.000 0.856 383 Q CB -0.421 28.204 28.738 -0.188 0.000 0.902 383 Q HN 0.500 nan 8.270 nan 0.000 0.425 384 Q N -0.418 119.319 119.800 -0.104 0.000 2.291 384 Q HA -0.081 4.266 4.340 0.012 0.000 0.206 384 Q C 1.570 177.538 176.000 -0.053 0.000 0.976 384 Q CA 1.262 57.028 55.803 -0.061 0.000 0.875 384 Q CB 0.107 28.828 28.738 -0.028 0.000 0.927 384 Q HN 0.386 nan 8.270 nan 0.000 0.450 385 A N -1.509 121.270 122.820 -0.068 0.000 2.169 385 A HA -0.013 4.314 4.320 0.012 0.000 0.210 385 A C 2.107 179.637 177.584 -0.090 0.000 1.168 385 A CA 0.137 52.158 52.037 -0.028 0.000 0.813 385 A CB -0.127 18.902 19.000 0.049 0.000 0.861 385 A HN 0.385 nan 8.150 nan 0.000 0.481 386 c N -0.800 117.665 118.600 -0.226 0.000 2.594 386 c HA 0.146 4.723 4.570 0.012 0.000 0.265 386 c C 2.451 176.448 174.090 -0.154 0.000 1.351 386 c CA 0.757 56.926 56.329 -0.267 0.000 1.744 386 c CB -0.675 41.523 42.510 -0.521 0.000 1.890 386 c HN 0.646 nan 8.230 nan 0.000 0.551 387 K N 1.315 121.646 120.400 -0.115 0.000 1.967 387 K HA 0.065 4.392 4.320 0.012 0.000 0.212 387 K C 1.673 178.256 176.600 -0.028 0.000 1.044 387 K CA 1.913 58.161 56.287 -0.066 0.000 0.942 387 K CB -0.689 31.780 32.500 -0.051 0.000 0.726 387 K HN 0.422 nan 8.250 nan 0.000 0.440 388 G N -0.008 108.788 108.800 -0.008 0.000 3.199 388 G HA2 0.022 3.989 3.960 0.012 0.000 0.184 388 G HA3 0.022 3.989 3.960 0.012 0.000 0.184 388 G C 0.292 175.226 174.900 0.055 0.000 1.974 388 G CA 0.002 45.117 45.100 0.026 0.000 0.885 388 G HN 0.118 nan 8.290 nan 0.000 0.575 389 K N 0.696 121.144 120.400 0.080 0.000 2.346 389 K HA -0.273 4.054 4.320 0.012 0.000 0.215 389 K C 2.048 178.759 176.600 0.186 0.000 0.710 389 K CA 2.204 58.574 56.287 0.139 0.000 0.941 389 K CB -1.575 31.000 32.500 0.125 0.000 0.509 389 K HN 0.658 nan 8.250 nan 0.000 0.900 390 I N 0.408 121.024 120.570 0.077 0.000 3.600 390 I HA 0.007 4.184 4.170 0.012 0.000 0.300 390 I C 1.907 177.962 176.117 -0.104 0.000 1.284 390 I CA 0.168 61.410 61.300 -0.097 0.000 1.259 390 I CB 0.075 38.016 38.000 -0.097 0.000 1.081 390 I HN 0.164 nan 8.210 nan 0.000 0.465 391 Q N 2.606 122.402 119.800 -0.007 0.000 2.045 391 Q HA -0.255 4.092 4.340 0.012 0.000 0.206 391 Q C 2.217 178.198 176.000 -0.031 0.000 0.991 391 Q CA 2.756 58.549 55.803 -0.017 0.000 0.851 391 Q CB -0.081 28.675 28.738 0.031 0.000 0.911 391 Q HN 0.765 nan 8.270 nan 0.000 0.418 392 A N 1.063 123.885 122.820 0.004 0.000 1.865 392 A HA -0.206 4.121 4.320 0.012 0.000 0.217 392 A C 2.123 179.659 177.584 -0.079 0.000 1.191 392 A CA 1.650 53.690 52.037 0.005 0.000 0.623 392 A CB -1.015 18.066 19.000 0.135 0.000 0.826 392 A HN 0.459 nan 8.150 nan 0.000 0.444 393 L N 0.117 121.194 121.223 -0.244 0.000 2.137 393 L HA -0.232 4.115 4.340 0.012 0.000 0.213 393 L C 2.340 179.189 176.870 -0.036 0.000 1.085 393 L CA 2.065 56.794 54.840 -0.186 0.000 0.760 393 L CB -1.050 40.830 42.059 -0.298 0.000 0.893 393 L HN 0.531 nan 8.230 nan 0.000 0.434 394 c N -0.315 118.264 118.600 -0.034 0.000 2.610 394 c HA -0.031 4.546 4.570 0.012 0.000 0.285 394 c C 1.038 175.141 174.090 0.022 0.000 1.267 394 c CA 0.208 56.546 56.329 0.016 0.000 1.716 394 c CB -1.339 41.112 42.510 -0.098 0.000 2.117 394 c HN 0.618 nan 8.230 nan 0.000 0.481 395 E N 2.275 122.471 120.200 -0.006 0.000 2.480 395 E HA 0.127 4.484 4.350 0.012 0.000 0.258 395 E C -0.120 176.492 176.600 0.020 0.000 0.984 395 E CA 0.304 56.708 56.400 0.006 0.000 0.930 395 E CB -0.503 29.197 29.700 -0.000 0.000 0.936 395 E HN 0.376 nan 8.360 nan 0.000 0.466 396 N N 2.459 121.175 118.700 0.026 0.000 2.663 396 N HA -0.104 4.643 4.740 0.012 0.000 0.263 396 N C -2.122 173.412 175.510 0.040 0.000 1.109 396 N CA 0.635 53.704 53.050 0.031 0.000 0.701 396 N CB -0.859 37.645 38.487 0.029 0.000 0.879 396 N HN 0.579 nan 8.380 nan 0.000 0.550 397 P HA 0.180 nan 4.420 nan 0.000 0.296 397 P C 0.599 177.942 177.300 0.072 0.000 1.295 397 P CA 0.387 63.528 63.100 0.068 0.000 0.754 397 P CB 1.213 32.953 31.700 0.067 0.000 1.311 398 E N -2.662 117.601 120.200 0.105 0.000 3.151 398 E HA 0.035 4.392 4.350 0.012 0.000 0.246 398 E C -0.161 176.543 176.600 0.174 0.000 1.150 398 E CA -0.238 56.230 56.400 0.113 0.000 1.806 398 E CB -0.385 29.378 29.700 0.105 0.000 2.295 398 E HN 0.350 nan 8.360 nan 0.000 1.000 399 W N 3.238 124.528 121.300 -0.017 0.000 2.314 399 W HA 0.219 4.893 4.660 0.022 0.000 0.339 399 W C 1.260 177.722 176.519 -0.096 0.000 1.293 399 W CA 0.890 58.208 57.345 -0.046 0.000 1.288 399 W CB 0.278 29.709 29.460 -0.047 0.000 1.186 399 W HN 0.230 nan 8.180 nan 0.000 0.566 400 A N 7.987 130.770 122.820 -0.061 0.000 1.863 400 A HA -0.257 4.070 4.320 0.012 0.000 0.218 400 A C -0.090 177.142 177.584 -0.588 0.000 1.233 400 A CA 2.580 54.437 52.037 -0.301 0.000 0.655 400 A CB -2.222 16.663 19.000 -0.193 0.000 0.839 400 A HN 0.647 nan 8.150 nan 0.000 0.454 401 P HA -0.154 nan 4.420 nan 0.000 0.216 401 P C 1.581 178.519 177.300 -0.604 0.000 1.150 401 P CA 1.294 63.811 63.100 -0.971 0.000 0.837 401 P CB -0.306 30.522 31.700 -1.455 0.000 0.786 402 L N -0.506 120.370 121.223 -0.580 0.000 2.127 402 L HA -0.158 4.189 4.340 0.012 0.000 0.211 402 L C 2.661 179.446 176.870 -0.141 0.000 1.089 402 L CA 1.625 56.307 54.840 -0.263 0.000 0.757 402 L CB -0.904 41.109 42.059 -0.077 0.000 0.899 402 L HN -0.003 nan 8.230 nan 0.000 0.434 403 K N -0.123 120.191 120.400 -0.144 0.000 2.103 403 K HA -0.146 4.181 4.320 0.012 0.000 0.207 403 K C 0.813 177.371 176.600 -0.071 0.000 1.048 403 K CA 1.165 57.409 56.287 -0.072 0.000 0.930 403 K CB -0.085 32.377 32.500 -0.063 0.000 0.716 403 K HN 0.269 nan 8.250 nan 0.000 0.444 404 D N 0.939 121.270 120.400 -0.115 0.000 2.434 404 D HA 0.047 4.694 4.640 0.012 0.000 0.232 404 D C -0.327 175.923 176.300 -0.083 0.000 1.166 404 D CA 0.094 54.043 54.000 -0.084 0.000 0.830 404 D CB -0.040 40.711 40.800 -0.082 0.000 0.960 404 D HN 0.153 nan 8.370 nan 0.000 0.497 405 N N 1.248 119.903 118.700 -0.076 0.000 2.681 405 N HA -0.184 4.563 4.740 0.012 0.000 0.250 405 N C -0.176 175.261 175.510 -0.121 0.000 1.133 405 N CA 0.683 53.700 53.050 -0.055 0.000 0.732 405 N CB -0.350 38.133 38.487 -0.005 0.000 1.107 405 N HN 0.248 nan 8.380 nan 0.000 0.559 406 R N 0.733 121.121 120.500 -0.187 0.000 2.490 406 R HA 0.431 4.777 4.340 0.012 0.000 0.278 406 R C 0.772 176.897 176.300 -0.291 0.000 1.069 406 R CA -0.362 55.620 56.100 -0.197 0.000 1.080 406 R CB 0.581 30.769 30.300 -0.187 0.000 1.030 406 R HN 0.174 nan 8.270 nan 0.000 0.491 407 I N 4.552 124.992 120.570 -0.216 0.000 2.337 407 I HA 0.239 4.416 4.170 0.012 0.000 0.285 407 I C -2.057 174.049 176.117 -0.019 0.000 1.041 407 I CA -2.133 59.021 61.300 -0.243 0.000 1.199 407 I CB 1.555 39.410 38.000 -0.242 0.000 1.370 407 I HN 0.116 nan 8.210 nan 0.000 0.470 408 P HA 0.051 nan 4.420 nan 0.000 0.269 408 P C -0.492 176.875 177.300 0.110 0.000 1.209 408 P CA 0.046 63.151 63.100 0.008 0.000 0.776 408 P CB 0.758 32.453 31.700 -0.008 0.000 0.876 409 S N 1.644 117.351 115.700 0.012 0.000 2.600 409 S HA 0.525 5.002 4.470 0.012 0.000 0.300 409 S C -1.044 173.496 174.600 -0.100 0.000 1.087 409 S CA -0.757 57.399 58.200 -0.073 0.000 0.965 409 S CB 0.543 63.438 63.200 -0.507 0.000 1.089 409 S HN 0.182 nan 8.310 nan 0.000 0.496 410 Y N 1.017 121.388 120.300 0.118 0.000 2.465 410 Y HA 0.512 5.068 4.550 0.010 0.000 0.331 410 Y C 1.218 177.249 175.900 0.217 0.000 1.102 410 Y CA 0.699 58.931 58.100 0.219 0.000 1.358 410 Y CB 0.523 39.159 38.460 0.293 0.000 1.213 410 Y HN 0.998 nan 8.280 nan 0.000 0.525 411 G N 1.609 110.554 108.800 0.242 0.000 2.453 411 G HA2 0.618 4.585 3.960 0.012 0.000 0.323 411 G HA3 0.618 4.585 3.960 0.012 0.000 0.323 411 G C -1.720 173.322 174.900 0.237 0.000 1.198 411 G CA -0.783 44.406 45.100 0.148 0.000 0.959 411 G HN 0.431 nan 8.290 nan 0.000 0.482 412 V N 2.158 122.193 119.914 0.203 0.000 2.462 412 V HA 0.285 4.412 4.120 0.012 0.000 0.288 412 V C -0.861 175.315 176.094 0.137 0.000 1.020 412 V CA -0.683 61.755 62.300 0.231 0.000 0.857 412 V CB 1.216 33.252 31.823 0.355 0.000 1.013 412 V HN 0.532 nan 8.190 nan 0.000 0.431 413 L N 4.553 125.856 121.223 0.132 0.000 2.326 413 L HA 0.801 5.148 4.340 0.012 0.000 0.278 413 L C 0.499 177.479 176.870 0.184 0.000 1.092 413 L CA 0.516 55.412 54.840 0.093 0.000 0.810 413 L CB 1.575 43.627 42.059 -0.011 0.000 1.153 413 L HN 0.886 nan 8.230 nan 0.000 0.439 414 S N 1.406 117.179 115.700 0.121 0.000 2.556 414 S HA 0.943 5.420 4.470 0.012 0.000 0.271 414 S C -0.839 173.816 174.600 0.091 0.000 1.135 414 S CA -0.772 57.499 58.200 0.119 0.000 0.858 414 S CB 1.899 65.115 63.200 0.027 0.000 1.114 414 S HN 0.578 nan 8.310 nan 0.000 0.468 415 V N -1.320 118.649 119.914 0.092 0.000 2.841 415 V HA 0.666 4.793 4.120 0.012 0.000 0.310 415 V C -1.361 174.741 176.094 0.013 0.000 1.090 415 V CA -0.704 61.633 62.300 0.060 0.000 0.930 415 V CB 2.012 33.897 31.823 0.103 0.000 1.014 415 V HN 0.973 nan 8.190 nan 0.000 0.425 416 D N 3.218 123.616 120.400 -0.003 0.000 2.485 416 D HA 0.393 5.040 4.640 0.012 0.000 0.221 416 D C 0.854 177.141 176.300 -0.021 0.000 1.112 416 D CA -0.197 53.789 54.000 -0.023 0.000 0.911 416 D CB 1.392 42.178 40.800 -0.024 0.000 1.019 416 D HN 0.688 nan 8.370 nan 0.000 0.516 417 L N 2.301 123.509 121.223 -0.026 0.000 2.737 417 L HA -0.053 4.294 4.340 0.012 0.000 0.246 417 L C 2.171 179.023 176.870 -0.029 0.000 1.153 417 L CA 0.094 54.918 54.840 -0.027 0.000 0.920 417 L CB -0.517 41.523 42.059 -0.031 0.000 1.090 417 L HN 0.232 nan 8.230 nan 0.000 0.430 418 S N -0.332 115.352 115.700 -0.028 0.000 2.470 418 S HA -0.006 4.471 4.470 0.012 0.000 0.225 418 S C 1.364 175.952 174.600 -0.021 0.000 1.006 418 S CA 0.028 58.213 58.200 -0.025 0.000 0.934 418 S CB -0.071 63.113 63.200 -0.027 0.000 0.778 418 S HN 0.461 nan 8.310 nan 0.000 0.517 419 L N -0.015 121.197 121.223 -0.019 0.000 4.625 419 L HA -0.218 4.129 4.340 0.012 0.000 0.428 419 L C 1.131 177.994 176.870 -0.013 0.000 1.129 419 L CA 1.053 55.883 54.840 -0.015 0.000 0.978 419 L CB -2.663 39.386 42.059 -0.017 0.000 2.043 419 L HN 0.384 nan 8.230 nan 0.000 0.847 420 T N -1.658 112.888 114.554 -0.013 0.000 3.057 420 T HA 0.273 4.630 4.350 0.012 0.000 0.254 420 T C 0.767 175.461 174.700 -0.010 0.000 1.094 420 T CA 0.600 62.693 62.100 -0.011 0.000 1.088 420 T CB 0.478 69.338 68.868 -0.013 0.000 0.934 420 T HN 0.115 nan 8.240 nan 0.000 0.497 421 V N 1.325 121.232 119.914 -0.010 0.000 3.019 421 V HA 0.329 4.456 4.120 0.012 0.000 0.317 421 V C 0.078 176.169 176.094 -0.005 0.000 1.094 421 V CA -1.395 60.901 62.300 -0.008 0.000 1.000 421 V CB 2.143 33.960 31.823 -0.010 0.000 1.060 421 V HN 0.193 nan 8.190 nan 0.000 0.443 422 E N 1.351 121.550 120.200 -0.001 0.000 2.404 422 E HA 0.210 4.567 4.350 0.012 0.000 0.261 422 E C -0.884 175.719 176.600 0.004 0.000 1.074 422 E CA -0.200 56.202 56.400 0.003 0.000 0.917 422 E CB 0.856 30.561 29.700 0.007 0.000 0.965 422 E HN 0.387 nan 8.360 nan 0.000 0.433 423 L N 3.806 125.033 121.223 0.007 0.000 2.342 423 L HA 0.157 4.504 4.340 0.012 0.000 0.285 423 L C 0.457 177.339 176.870 0.020 0.000 1.095 423 L CA 0.114 54.958 54.840 0.007 0.000 0.843 423 L CB -0.196 41.863 42.059 0.000 0.000 1.201 423 L HN 0.377 nan 8.230 nan 0.000 0.445 424 K N 3.615 124.028 120.400 0.022 0.000 2.508 424 K HA 0.564 4.891 4.320 0.012 0.000 0.260 424 K C -1.074 175.546 176.600 0.034 0.000 0.949 424 K CA -0.860 55.448 56.287 0.035 0.000 0.834 424 K CB 2.216 34.734 32.500 0.030 0.000 1.365 424 K HN 0.305 nan 8.250 nan 0.000 0.437 425 I N 2.945 123.543 120.570 0.046 0.000 2.282 425 I HA 0.176 4.353 4.170 0.012 0.000 0.290 425 I C -0.155 175.979 176.117 0.029 0.000 1.090 425 I CA -0.643 60.674 61.300 0.027 0.000 1.231 425 I CB 0.773 38.767 38.000 -0.009 0.000 1.434 425 I HN 0.401 nan 8.210 nan 0.000 0.487 426 K N 6.424 126.839 120.400 0.024 0.000 2.368 426 K HA 0.421 4.748 4.320 0.012 0.000 0.282 426 K C -0.401 176.208 176.600 0.016 0.000 1.035 426 K CA -0.132 56.166 56.287 0.017 0.000 0.973 426 K CB 1.742 34.248 32.500 0.011 0.000 0.957 426 K HN 0.542 nan 8.250 nan 0.000 0.474 427 I N 0.872 121.443 120.570 0.003 0.000 2.603 427 I HA 0.545 4.722 4.170 0.012 0.000 0.300 427 I C -1.386 174.699 176.117 -0.053 0.000 1.017 427 I CA -0.597 60.697 61.300 -0.010 0.000 1.098 427 I CB 1.720 39.711 38.000 -0.014 0.000 1.279 427 I HN 0.692 nan 8.210 nan 0.000 0.437 428 A N 5.121 127.890 122.820 -0.085 0.000 2.427 428 A HA 0.705 5.032 4.320 0.012 0.000 0.298 428 A C -0.692 176.587 177.584 -0.508 0.000 1.036 428 A CA -0.389 51.487 52.037 -0.268 0.000 0.701 428 A CB 1.500 20.389 19.000 -0.186 0.000 1.250 428 A HN 0.772 nan 8.150 nan 0.000 0.412 429 S N 0.909 116.209 115.700 -0.667 0.000 2.768 429 S HA 0.995 5.472 4.470 0.012 0.000 0.300 429 S C 0.169 174.159 174.600 -1.016 0.000 1.122 429 S CA -0.389 57.428 58.200 -0.639 0.000 0.995 429 S CB 1.748 64.713 63.200 -0.392 0.000 1.195 429 S HN 2.458 nan 8.310 nan 0.000 0.547 430 G N -0.464 108.072 108.800 -0.439 0.000 2.378 430 G HA2 0.413 4.380 3.960 0.012 0.000 0.302 430 G HA3 0.413 4.380 3.960 0.012 0.000 0.302 430 G C -1.380 173.578 174.900 0.097 0.000 1.669 430 G CA -1.070 44.013 45.100 -0.028 0.000 0.920 430 G HN 0.502 nan 8.290 nan 0.000 0.697 431 F N 0.464 120.594 119.950 0.300 0.000 2.380 431 F HA 0.831 5.342 4.527 -0.026 0.000 0.321 431 F C 1.311 177.288 175.800 0.295 0.000 1.103 431 F CA 0.962 59.138 58.000 0.293 0.000 1.067 431 F CB 2.066 41.166 39.000 0.166 0.000 1.265 431 F HN 0.895 nan 8.300 nan 0.000 0.517 432 G N -0.042 109.086 108.800 0.546 0.000 2.510 432 G HA2 0.389 4.356 3.960 0.012 0.000 0.277 432 G HA3 0.389 4.356 3.960 0.012 0.000 0.277 432 G C -3.150 171.968 174.900 0.363 0.000 1.223 432 G CA -0.906 44.370 45.100 0.292 0.000 0.887 432 G HN 0.257 nan 8.290 nan 0.000 0.485 433 P HA 0.262 nan 4.420 nan 0.000 0.260 433 P C 0.416 177.953 177.300 0.395 0.000 1.185 433 P CA -0.050 63.255 63.100 0.341 0.000 0.763 433 P CB 0.246 32.115 31.700 0.282 0.000 0.776 434 L N 3.717 125.109 121.223 0.281 0.000 2.667 434 L HA -0.109 4.238 4.340 0.012 0.000 0.296 434 L C 0.729 177.712 176.870 0.188 0.000 1.252 434 L CA 0.871 55.846 54.840 0.224 0.000 0.891 434 L CB -0.288 41.891 42.059 0.201 0.000 1.141 434 L HN 0.341 nan 8.230 nan 0.000 0.501 435 I N 2.751 123.395 120.570 0.124 0.000 2.330 435 I HA 0.123 4.300 4.170 0.012 0.000 0.289 435 I C 0.933 177.133 176.117 0.139 0.000 1.001 435 I CA -0.085 61.243 61.300 0.046 0.000 1.193 435 I CB 1.612 39.610 38.000 -0.003 0.000 1.345 435 I HN 0.740 nan 8.210 nan 0.000 0.461 436 T N 0.265 114.804 114.554 -0.025 0.000 2.985 436 T HA 0.114 4.471 4.350 0.012 0.000 0.254 436 T C 1.074 175.829 174.700 0.092 0.000 1.021 436 T CA 0.153 62.330 62.100 0.128 0.000 0.957 436 T CB -0.025 68.901 68.868 0.096 0.000 1.047 436 T HN 0.729 nan 8.240 nan 0.000 0.511 437 H N -1.197 117.675 119.070 -0.330 0.000 3.436 437 H HA 0.355 4.919 4.556 0.014 0.000 0.244 437 H C 2.092 176.435 175.328 -1.643 0.000 1.009 437 H CA 0.226 55.789 56.048 -0.808 0.000 1.129 437 H CB -0.296 29.245 29.762 -0.369 0.000 1.473 437 H HN 0.368 nan 8.280 nan 0.000 0.510 438 G N 2.182 110.307 108.800 -1.125 0.000 2.279 438 G HA2 -0.456 3.511 3.960 0.012 0.000 0.269 438 G HA3 -0.456 3.511 3.960 0.012 0.000 0.269 438 G C 1.038 175.759 174.900 -0.298 0.000 0.992 438 G CA 1.302 46.000 45.100 -0.671 0.000 0.656 438 G HN 0.854 nan 8.290 nan 0.000 0.551 439 S N 0.034 115.539 115.700 -0.325 0.000 3.679 439 S HA 0.453 4.930 4.470 0.012 0.000 0.178 439 S C 0.899 175.454 174.600 -0.076 0.000 0.971 439 S CA 0.796 58.895 58.200 -0.169 0.000 1.090 439 S CB -0.570 62.517 63.200 -0.188 0.000 1.529 439 S HN 2.281 nan 8.310 nan 0.000 0.480 440 G N 0.887 109.647 108.800 -0.066 0.000 3.101 440 G HA2 0.198 4.165 3.960 0.012 0.000 0.672 440 G HA3 0.198 4.165 3.960 0.012 0.000 0.672 440 G C -1.146 173.797 174.900 0.072 0.000 1.331 440 G CA -0.626 44.421 45.100 -0.089 0.000 0.925 440 G HN 0.783 nan 8.290 nan 0.000 0.596 441 M N 2.733 122.420 119.600 0.145 0.000 2.221 441 M HA 0.360 4.847 4.480 0.012 0.000 0.259 441 M C -1.666 174.839 176.300 0.340 0.000 1.001 441 M CA -0.728 54.762 55.300 0.316 0.000 1.009 441 M CB 1.315 34.160 32.600 0.407 0.000 1.939 441 M HN 0.514 nan 8.290 nan 0.000 0.477 442 D N 4.815 125.379 120.400 0.275 0.000 2.198 442 D HA 0.543 5.190 4.640 0.012 0.000 0.247 442 D C -0.986 175.393 176.300 0.132 0.000 1.010 442 D CA -0.277 53.827 54.000 0.172 0.000 0.880 442 D CB 2.641 43.569 40.800 0.213 0.000 1.209 442 D HN 0.565 nan 8.370 nan 0.000 0.451 443 L N 1.904 123.071 121.223 -0.094 0.000 2.333 443 L HA 0.387 4.734 4.340 0.012 0.000 0.280 443 L C -1.216 175.452 176.870 -0.336 0.000 1.004 443 L CA -0.695 54.126 54.840 -0.033 0.000 0.820 443 L CB 0.941 43.015 42.059 0.025 0.000 1.247 443 L HN 0.302 nan 8.230 nan 0.000 0.416 444 Y N 1.955 122.302 120.300 0.079 0.000 2.499 444 Y HA 0.419 4.976 4.550 0.012 0.000 0.347 444 Y C -0.108 175.738 175.900 -0.090 0.000 0.987 444 Y CA -0.946 57.170 58.100 0.026 0.000 1.044 444 Y CB 1.924 40.480 38.460 0.161 0.000 1.245 444 Y HN 0.398 nan 8.280 nan 0.000 0.461 445 K N 1.049 121.412 120.400 -0.061 0.000 2.138 445 K HA 0.588 4.915 4.320 0.012 0.000 0.251 445 K C -0.226 176.472 176.600 0.163 0.000 1.015 445 K CA -0.464 55.707 56.287 -0.193 0.000 0.917 445 K CB 0.894 33.274 32.500 -0.200 0.000 1.021 445 K HN 0.753 nan 8.250 nan 0.000 0.485 446 S N -0.387 115.371 115.700 0.097 0.000 2.740 446 S HA 0.298 4.775 4.470 0.012 0.000 0.300 446 S C 0.294 174.948 174.600 0.090 0.000 1.147 446 S CA -0.971 57.307 58.200 0.130 0.000 0.871 446 S CB 1.100 64.109 63.200 -0.318 0.000 1.173 446 S HN 0.500 nan 8.310 nan 0.000 0.510 447 N N 0.570 119.294 118.700 0.040 0.000 2.512 447 N HA 0.006 4.753 4.740 0.012 0.000 0.183 447 N C -0.362 175.078 175.510 -0.116 0.000 1.073 447 N CA 0.700 53.717 53.050 -0.055 0.000 0.911 447 N CB -0.413 38.008 38.487 -0.111 0.000 0.964 447 N HN 0.589 nan 8.380 nan 0.000 0.447 448 H N 0.616 119.683 119.070 -0.006 0.000 2.652 448 H HA 0.113 4.676 4.556 0.012 0.000 0.298 448 H C 0.672 176.002 175.328 0.003 0.000 1.076 448 H CA -0.132 55.893 56.048 -0.039 0.000 1.360 448 H CB 0.596 30.282 29.762 -0.127 0.000 1.421 448 H HN 0.180 nan 8.280 nan 0.000 0.464 449 N N 2.551 121.344 118.700 0.155 0.000 2.513 449 N HA -0.154 4.593 4.740 0.012 0.000 0.187 449 N C -0.064 175.618 175.510 0.288 0.000 1.056 449 N CA 0.343 53.515 53.050 0.203 0.000 0.907 449 N CB 0.242 38.824 38.487 0.158 0.000 0.954 449 N HN 0.336 nan 8.380 nan 0.000 0.445 450 N N 0.230 118.937 118.700 0.010 0.000 2.761 450 N HA 0.236 4.983 4.740 0.012 0.000 0.317 450 N C -1.788 173.195 175.510 -0.878 0.000 1.546 450 N CA -0.018 52.704 53.050 -0.547 0.000 1.015 450 N CB 1.201 39.408 38.487 -0.467 0.000 1.343 450 N HN -0.098 nan 8.380 nan 0.000 0.504 451 V N 0.175 119.843 119.914 -0.410 0.000 2.901 451 V HA 0.252 4.379 4.120 0.012 0.000 0.257 451 V C -1.882 174.251 176.094 0.065 0.000 1.709 451 V CA -0.709 61.345 62.300 -0.410 0.000 0.926 451 V CB 0.670 32.209 31.823 -0.473 0.000 1.291 451 V HN 0.209 nan 8.190 nan 0.000 0.460 452 Y N 3.170 123.366 120.300 -0.174 0.000 2.621 452 Y HA 0.573 5.130 4.550 0.012 0.000 0.334 452 Y C -0.596 175.140 175.900 -0.273 0.000 1.074 452 Y CA -1.171 56.852 58.100 -0.128 0.000 1.149 452 Y CB 2.290 40.812 38.460 0.104 0.000 1.302 452 Y HN 0.643 nan 8.280 nan 0.000 0.501 453 W N 2.820 124.236 121.300 0.193 0.000 2.361 453 W HA 0.511 5.178 4.660 0.011 0.000 0.309 453 W C -0.808 175.810 176.519 0.166 0.000 1.122 453 W CA -0.538 56.862 57.345 0.092 0.000 1.208 453 W CB 1.017 30.514 29.460 0.061 0.000 1.246 453 W HN 0.130 nan 8.180 nan 0.000 0.490 454 L N 5.624 127.061 121.223 0.357 0.000 2.313 454 L HA 0.402 4.749 4.340 0.012 0.000 0.273 454 L C 0.575 177.629 176.870 0.307 0.000 1.028 454 L CA -0.226 54.796 54.840 0.303 0.000 0.871 454 L CB 0.238 42.423 42.059 0.211 0.000 1.242 454 L HN 0.465 nan 8.230 nan 0.000 0.434 455 T N 2.382 117.143 114.554 0.345 0.000 2.902 455 T HA 0.659 5.016 4.350 0.012 0.000 0.280 455 T C -0.187 174.680 174.700 0.277 0.000 0.992 455 T CA -0.536 61.734 62.100 0.284 0.000 1.015 455 T CB 1.460 70.492 68.868 0.273 0.000 1.044 455 T HN 0.433 nan 8.240 nan 0.000 0.520 456 I N 2.485 123.199 120.570 0.239 0.000 2.586 456 I HA 0.342 4.519 4.170 0.012 0.000 0.288 456 I C -2.447 173.796 176.117 0.211 0.000 1.147 456 I CA -2.670 58.769 61.300 0.232 0.000 1.047 456 I CB 2.834 40.975 38.000 0.236 0.000 1.244 456 I HN 0.545 nan 8.210 nan 0.000 0.429 457 P HA 0.094 nan 4.420 nan 0.000 0.267 457 P C -2.651 174.680 177.300 0.051 0.000 1.201 457 P CA -0.934 62.220 63.100 0.090 0.000 0.775 457 P CB -0.397 31.324 31.700 0.035 0.000 0.854 458 P HA 0.142 nan 4.420 nan 0.000 0.271 458 P C 0.039 177.214 177.300 -0.207 0.000 1.218 458 P CA 0.081 63.144 63.100 -0.061 0.000 0.780 458 P CB 0.153 31.802 31.700 -0.085 0.000 0.901 459 M N 4.670 124.123 119.600 -0.244 0.000 2.497 459 M HA 0.168 4.655 4.480 0.012 0.000 0.336 459 M C 0.247 176.449 176.300 -0.164 0.000 1.378 459 M CA -0.097 54.963 55.300 -0.401 0.000 1.375 459 M CB -1.877 30.541 32.600 -0.303 0.000 1.337 459 M HN 0.309 nan 8.290 nan 0.000 0.461 460 K N 2.229 122.534 120.400 -0.158 0.000 1.931 460 K HA -0.341 3.986 4.320 0.012 0.000 0.126 460 K C 0.388 176.946 176.600 -0.071 0.000 1.372 460 K CA 2.274 58.505 56.287 -0.093 0.000 0.483 460 K CB -0.983 31.479 32.500 -0.064 0.000 0.562 460 K HN 0.917 nan 8.250 nan 0.000 0.923 461 N N 1.048 119.722 118.700 -0.043 0.000 2.235 461 N HA 0.137 4.884 4.740 0.012 0.000 0.209 461 N C 1.383 176.887 175.510 -0.011 0.000 1.122 461 N CA -0.128 52.896 53.050 -0.043 0.000 0.845 461 N CB 0.150 38.615 38.487 -0.037 0.000 1.004 461 N HN 0.215 nan 8.380 nan 0.000 0.499 462 L N 0.031 121.275 121.223 0.036 0.000 2.145 462 L HA 0.324 4.671 4.340 0.012 0.000 0.201 462 L C 0.982 177.986 176.870 0.223 0.000 1.075 462 L CA 0.369 55.301 54.840 0.153 0.000 0.773 462 L CB -0.202 41.989 42.059 0.220 0.000 0.936 462 L HN 0.200 nan 8.230 nan 0.000 0.451 463 A N -0.489 122.425 122.820 0.157 0.000 2.413 463 A HA 0.601 4.928 4.320 0.012 0.000 0.307 463 A C -0.602 177.027 177.584 0.075 0.000 1.087 463 A CA -0.592 51.552 52.037 0.178 0.000 0.750 463 A CB 1.361 20.510 19.000 0.248 0.000 1.296 463 A HN -0.057 nan 8.150 nan 0.000 0.423 464 L N 0.895 122.150 121.223 0.054 0.000 2.416 464 L HA 0.457 4.804 4.340 0.012 0.000 0.212 464 L C 1.556 178.441 176.870 0.025 0.000 1.200 464 L CA 1.209 56.023 54.840 -0.045 0.000 0.841 464 L CB -0.140 41.849 42.059 -0.118 0.000 1.299 464 L HN 0.872 nan 8.230 nan 0.000 0.538 465 G N -1.397 107.383 108.800 -0.033 0.000 2.557 465 G HA2 0.575 4.542 3.960 0.012 0.000 0.302 465 G HA3 0.575 4.542 3.960 0.012 0.000 0.302 465 G C -1.472 173.551 174.900 0.206 0.000 1.311 465 G CA -0.372 44.779 45.100 0.085 0.000 1.030 465 G HN 0.332 nan 8.290 nan 0.000 0.509 466 V N 0.218 120.271 119.914 0.231 0.000 2.638 466 V HA 0.432 4.559 4.120 0.012 0.000 0.306 466 V C -0.546 175.664 176.094 0.194 0.000 1.052 466 V CA -0.466 61.983 62.300 0.247 0.000 0.885 466 V CB 1.795 33.752 31.823 0.223 0.000 0.999 466 V HN 0.568 nan 8.190 nan 0.000 0.424 467 I N 4.651 125.296 120.570 0.125 0.000 2.382 467 I HA 0.458 4.635 4.170 0.012 0.000 0.285 467 I C -0.136 176.066 176.117 0.142 0.000 1.007 467 I CA -0.140 61.199 61.300 0.066 0.000 1.142 467 I CB 1.213 39.125 38.000 -0.147 0.000 1.289 467 I HN 0.682 nan 8.210 nan 0.000 0.453 468 N N 3.202 122.006 118.700 0.174 0.000 2.457 468 N HA 0.632 5.379 4.740 0.012 0.000 0.290 468 N C -0.875 174.708 175.510 0.122 0.000 1.232 468 N CA -0.803 52.318 53.050 0.118 0.000 0.852 468 N CB 2.199 40.671 38.487 -0.024 0.000 1.313 468 N HN 0.454 nan 8.380 nan 0.000 0.522 469 T N -0.661 113.885 114.554 -0.013 0.000 2.815 469 T HA 0.421 4.778 4.350 0.012 0.000 0.289 469 T C -0.711 173.850 174.700 -0.231 0.000 1.000 469 T CA -0.706 61.294 62.100 -0.168 0.000 0.958 469 T CB 0.820 69.528 68.868 -0.265 0.000 0.944 469 T HN 0.234 nan 8.240 nan 0.000 0.442 470 L N 2.491 123.582 121.223 -0.220 0.000 2.265 470 L HA 0.607 4.954 4.340 0.012 0.000 0.288 470 L C -0.242 176.374 176.870 -0.423 0.000 1.058 470 L CA -0.088 54.581 54.840 -0.284 0.000 0.809 470 L CB 0.760 42.748 42.059 -0.118 0.000 1.179 470 L HN 0.728 nan 8.230 nan 0.000 0.429 471 E N 4.788 124.674 120.200 -0.523 0.000 2.171 471 E HA 0.324 4.681 4.350 0.012 0.000 0.271 471 E C -0.537 175.735 176.600 -0.547 0.000 0.916 471 E CA -0.255 55.729 56.400 -0.692 0.000 0.774 471 E CB 1.023 30.423 29.700 -0.500 0.000 1.128 471 E HN 0.667 nan 8.360 nan 0.000 0.403 472 W N 3.117 124.285 121.300 -0.219 0.000 3.434 472 W HA 0.144 4.809 4.660 0.009 0.000 0.238 472 W C 1.277 177.750 176.519 -0.077 0.000 0.910 472 W CA -0.216 57.050 57.345 -0.131 0.000 2.222 472 W CB -0.773 28.593 29.460 -0.158 0.000 1.131 472 W HN 0.411 nan 8.180 nan 0.000 0.636 473 I N 3.280 123.997 120.570 0.245 0.000 2.195 473 I HA -0.314 3.863 4.170 0.012 0.000 0.232 473 I C 0.509 176.644 176.117 0.031 0.000 0.986 473 I CA 2.710 64.112 61.300 0.170 0.000 1.283 473 I CB -2.664 35.387 38.000 0.086 0.000 0.990 473 I HN -0.075 nan 8.210 nan 0.000 0.390 474 P HA -0.186 nan 4.420 nan 0.000 0.216 474 P C 0.369 177.664 177.300 -0.008 0.000 1.154 474 P CA 1.508 64.575 63.100 -0.055 0.000 0.865 474 P CB 0.199 31.832 31.700 -0.110 0.000 0.789 475 R N -2.834 117.668 120.500 0.004 0.000 5.589 475 R HA 0.064 4.411 4.340 0.012 0.000 0.242 475 R C -1.314 175.046 176.300 0.099 0.000 0.936 475 R CA -0.739 55.402 56.100 0.069 0.000 1.469 475 R CB -0.720 29.613 30.300 0.054 0.000 1.190 475 R HN -0.112 nan 8.270 nan 0.000 0.721 476 F N 4.323 124.278 119.950 0.010 0.000 2.395 476 F HA -0.002 4.538 4.527 0.021 0.000 0.421 476 F C -0.405 175.385 175.800 -0.018 0.000 0.942 476 F CA 1.243 59.251 58.000 0.012 0.000 1.107 476 F CB 0.384 39.402 39.000 0.030 0.000 0.895 476 F HN 0.481 nan 8.300 nan 0.000 0.522 477 K N 5.914 126.072 120.400 -0.402 0.000 2.652 477 K HA 0.442 4.769 4.320 0.012 0.000 0.249 477 K C -2.059 174.270 176.600 -0.451 0.000 0.986 477 K CA -0.585 55.524 56.287 -0.297 0.000 0.867 477 K CB 1.392 33.790 32.500 -0.171 0.000 1.201 477 K HN 0.320 nan 8.250 nan 0.000 0.450 478 V N 4.483 124.149 119.914 -0.414 0.000 2.333 478 V HA 0.524 4.651 4.120 0.012 0.000 0.274 478 V C -0.686 175.268 176.094 -0.233 0.000 1.028 478 V CA -0.331 61.728 62.300 -0.402 0.000 0.851 478 V CB 1.223 32.738 31.823 -0.514 0.000 1.000 478 V HN 0.890 nan 8.190 nan 0.000 0.456 479 S N 7.768 123.359 115.700 -0.181 0.000 2.566 479 S HA 0.680 5.157 4.470 0.012 0.000 0.298 479 S C -2.781 171.792 174.600 -0.046 0.000 1.083 479 S CA -1.519 56.636 58.200 -0.075 0.000 0.978 479 S CB 2.234 65.399 63.200 -0.058 0.000 1.073 479 S HN 0.570 nan 8.310 nan 0.000 0.491 480 P HA 0.195 nan 4.420 nan 0.000 0.274 480 P C -0.718 176.604 177.300 0.037 0.000 1.256 480 P CA -0.094 62.988 63.100 -0.030 0.000 0.795 480 P CB 0.788 32.389 31.700 -0.165 0.000 1.038 481 Y N -0.064 120.165 120.300 -0.120 0.000 3.087 481 Y HA 0.284 4.841 4.550 0.011 0.000 0.227 481 Y C 0.577 176.323 175.900 -0.255 0.000 1.015 481 Y CA 0.517 58.549 58.100 -0.113 0.000 1.399 481 Y CB 0.864 39.340 38.460 0.026 0.000 1.483 481 Y HN 0.185 nan 8.280 nan 0.000 0.420 482 R N -0.614 119.722 120.500 -0.273 0.000 2.710 482 R HA 0.292 4.639 4.340 0.012 0.000 0.270 482 R C -1.124 174.769 176.300 -0.678 0.000 1.021 482 R CA -0.410 55.269 56.100 -0.702 0.000 0.889 482 R CB 1.244 30.817 30.300 -1.211 0.000 1.243 482 R HN 0.283 nan 8.270 nan 0.000 0.464 483 F N -1.771 118.142 119.950 -0.062 0.000 2.988 483 F HA -0.235 4.299 4.527 0.011 0.000 0.287 483 F C 0.336 176.142 175.800 0.011 0.000 0.781 483 F CA 1.245 59.224 58.000 -0.035 0.000 1.221 483 F CB -2.206 36.761 39.000 -0.055 0.000 1.392 483 F HN 0.558 nan 8.300 nan 0.000 0.425 484 T N 0.129 114.731 114.554 0.080 0.000 2.949 484 T HA 0.649 5.006 4.350 0.012 0.000 0.300 484 T C -0.383 174.345 174.700 0.046 0.000 0.988 484 T CA -0.097 62.059 62.100 0.093 0.000 0.993 484 T CB 1.009 69.928 68.868 0.085 0.000 0.984 484 T HN 0.781 nan 8.240 nan 0.000 0.442 485 V N 3.931 123.908 119.914 0.104 0.000 2.732 485 V HA 0.765 4.892 4.120 0.012 0.000 0.297 485 V C -2.768 173.432 176.094 0.176 0.000 1.060 485 V CA -2.296 60.063 62.300 0.099 0.000 1.038 485 V CB 0.589 32.477 31.823 0.109 0.000 1.003 485 V HN 0.662 nan 8.190 nan 0.000 0.481 486 P HA 0.395 nan 4.420 nan 0.000 0.279 486 P C -0.734 176.674 177.300 0.179 0.000 1.239 486 P CA -0.288 63.017 63.100 0.341 0.000 0.789 486 P CB 0.553 32.389 31.700 0.226 0.000 0.933 487 I N 2.915 123.559 120.570 0.123 0.000 2.307 487 I HA 0.129 4.306 4.170 0.012 0.000 0.287 487 I C 0.471 176.609 176.117 0.035 0.000 1.054 487 I CA -1.338 59.997 61.300 0.058 0.000 1.218 487 I CB 0.279 38.295 38.000 0.025 0.000 1.398 487 I HN 0.371 nan 8.210 nan 0.000 0.475 488 K N 6.066 126.490 120.400 0.040 0.000 2.504 488 K HA 0.025 4.352 4.320 0.012 0.000 0.278 488 K C 0.365 176.974 176.600 0.015 0.000 1.025 488 K CA 0.165 56.469 56.287 0.029 0.000 1.093 488 K CB 0.555 33.073 32.500 0.029 0.000 0.873 488 K HN 0.606 nan 8.250 nan 0.000 0.483 489 E N 2.110 122.317 120.200 0.012 0.000 3.010 489 E HA -0.353 4.004 4.350 0.012 0.000 0.383 489 E C 0.195 176.791 176.600 -0.006 0.000 1.454 489 E CA 2.121 58.523 56.400 0.003 0.000 1.171 489 E CB -1.677 28.024 29.700 0.002 0.000 1.619 489 E HN 1.252 nan 8.360 nan 0.000 0.517 490 A N 0.803 123.617 122.820 -0.010 0.000 2.471 490 A HA 0.022 4.349 4.320 0.012 0.000 0.300 490 A C 1.244 178.811 177.584 -0.029 0.000 1.454 490 A CA 2.081 54.106 52.037 -0.019 0.000 0.861 490 A CB -2.294 16.695 19.000 -0.020 0.000 1.006 490 A HN 2.106 nan 8.150 nan 0.000 0.400 491 G N -2.928 105.859 108.800 -0.022 0.000 2.291 491 G HA2 0.220 4.187 3.960 0.012 0.000 0.271 491 G HA3 0.220 4.187 3.960 0.012 0.000 0.271 491 G C 1.208 176.091 174.900 -0.027 0.000 1.099 491 G CA 0.598 45.684 45.100 -0.024 0.000 0.919 491 G HN 2.830 nan 8.290 nan 0.000 0.496 492 G N 0.682 109.472 108.800 -0.016 0.000 3.024 492 G HA2 -0.256 3.711 3.960 0.012 0.000 0.339 492 G HA3 -0.256 3.711 3.960 0.012 0.000 0.339 492 G C 0.615 175.500 174.900 -0.025 0.000 1.200 492 G CA 1.357 46.453 45.100 -0.006 0.000 0.968 492 G HN 2.143 nan 8.290 nan 0.000 0.593 493 D N 0.622 120.998 120.400 -0.039 0.000 2.350 493 D HA 0.448 5.095 4.640 0.012 0.000 0.249 493 D C 0.112 176.226 176.300 -0.311 0.000 1.119 493 D CA 0.473 54.397 54.000 -0.127 0.000 0.886 493 D CB 1.015 41.811 40.800 -0.007 0.000 1.195 493 D HN 1.584 nan 8.370 nan 0.000 0.437 494 c N 4.024 122.163 118.600 -0.769 0.000 3.207 494 c HA 0.240 4.817 4.570 0.012 0.000 0.426 494 c C -2.192 171.517 174.090 -0.636 0.000 0.935 494 c CA -0.546 55.465 56.329 -0.529 0.000 1.264 494 c CB -0.397 41.994 42.510 -0.198 0.000 1.687 494 c HN 0.889 nan 8.230 nan 0.000 0.592 495 H N 3.445 122.566 119.070 0.085 0.000 2.894 495 H HA 0.912 5.476 4.556 0.013 0.000 0.368 495 H C 0.121 175.518 175.328 0.114 0.000 1.181 495 H CA 0.157 56.257 56.048 0.086 0.000 1.146 495 H CB 1.977 31.782 29.762 0.073 0.000 1.839 495 H HN 1.110 nan 8.280 nan 0.000 0.557 496 A N 1.206 124.168 122.820 0.237 0.000 2.485 496 A HA 0.652 4.979 4.320 0.012 0.000 0.292 496 A C -2.822 174.873 177.584 0.185 0.000 1.147 496 A CA -1.900 50.253 52.037 0.192 0.000 0.750 496 A CB 1.254 20.348 19.000 0.156 0.000 1.331 496 A HN 0.358 nan 8.150 nan 0.000 0.419 497 P HA 0.229 nan 4.420 nan 0.000 0.272 497 P C -0.417 176.998 177.300 0.192 0.000 1.223 497 P CA 0.257 63.463 63.100 0.178 0.000 0.784 497 P CB 0.464 32.263 31.700 0.165 0.000 0.923 498 T N 2.987 117.657 114.554 0.194 0.000 2.775 498 T HA 0.032 4.389 4.350 0.012 0.000 0.287 498 T C 0.438 175.267 174.700 0.215 0.000 0.909 498 T CA 0.450 62.659 62.100 0.183 0.000 1.081 498 T CB -0.622 68.342 68.868 0.160 0.000 0.891 498 T HN 0.337 nan 8.240 nan 0.000 0.544 499 Y N 4.686 125.031 120.300 0.074 0.000 2.197 499 Y HA 0.301 4.860 4.550 0.014 0.000 0.281 499 Y C 1.107 177.032 175.900 0.042 0.000 1.099 499 Y CA -0.154 57.982 58.100 0.061 0.000 1.092 499 Y CB -0.257 38.244 38.460 0.067 0.000 1.028 499 Y HN 0.489 nan 8.280 nan 0.000 0.489 500 L N 2.208 123.376 121.223 -0.092 0.000 3.721 500 L HA -0.171 4.176 4.340 0.012 0.000 0.625 500 L C -2.020 174.585 176.870 -0.441 0.000 1.186 500 L CA 0.033 54.751 54.840 -0.204 0.000 0.961 500 L CB -0.619 41.398 42.059 -0.071 0.000 1.418 500 L HN 0.344 nan 8.230 nan 0.000 0.838 501 P HA -0.091 nan 4.420 nan 0.000 0.251 501 P C 1.121 178.255 177.300 -0.278 0.000 1.251 501 P CA 1.201 63.885 63.100 -0.693 0.000 0.763 501 P CB 0.280 31.540 31.700 -0.733 0.000 1.067 502 A N 1.448 124.151 122.820 -0.196 0.000 2.773 502 A HA -0.039 4.288 4.320 0.012 0.000 0.185 502 A C 0.836 178.379 177.584 -0.069 0.000 1.559 502 A CA 0.243 52.227 52.037 -0.089 0.000 0.663 502 A CB -1.092 17.878 19.000 -0.050 0.000 1.098 502 A HN 0.131 nan 8.150 nan 0.000 0.495 503 E N 0.087 120.259 120.200 -0.047 0.000 2.292 503 E HA 0.362 4.719 4.350 0.012 0.000 0.265 503 E C -1.312 175.250 176.600 -0.064 0.000 1.093 503 E CA -0.127 56.251 56.400 -0.037 0.000 0.922 503 E CB 0.341 30.024 29.700 -0.028 0.000 1.001 503 E HN 0.230 nan 8.360 nan 0.000 0.444 504 V N 2.824 122.705 119.914 -0.055 0.000 2.925 504 V HA 0.264 4.391 4.120 0.012 0.000 0.311 504 V C -0.516 175.555 176.094 -0.039 0.000 1.104 504 V CA -0.992 61.273 62.300 -0.058 0.000 0.954 504 V CB 2.475 34.261 31.823 -0.062 0.000 1.022 504 V HN 0.552 nan 8.190 nan 0.000 0.427 505 D N 1.682 122.059 120.400 -0.039 0.000 2.391 505 D HA 0.498 5.145 4.640 0.012 0.000 0.245 505 D C 0.836 177.124 176.300 -0.019 0.000 1.069 505 D CA -0.044 53.940 54.000 -0.027 0.000 0.831 505 D CB 2.338 43.120 40.800 -0.030 0.000 1.204 505 D HN 0.673 nan 8.370 nan 0.000 0.503 506 G N 2.296 111.090 108.800 -0.010 0.000 2.920 506 G HA2 -0.111 3.856 3.960 0.012 0.000 0.208 506 G HA3 -0.111 3.856 3.960 0.012 0.000 0.208 506 G C 0.800 175.695 174.900 -0.009 0.000 1.159 506 G CA 0.090 45.187 45.100 -0.006 0.000 0.784 506 G HN 0.450 nan 8.290 nan 0.000 0.535 507 D N 0.013 120.406 120.400 -0.012 0.000 2.271 507 D HA 0.012 4.659 4.640 0.012 0.000 0.206 507 D C 0.916 177.204 176.300 -0.020 0.000 0.967 507 D CA 0.230 54.218 54.000 -0.021 0.000 0.867 507 D CB 0.523 41.313 40.800 -0.015 0.000 0.960 507 D HN 0.045 nan 8.370 nan 0.000 0.509 508 V N 3.102 123.010 119.914 -0.011 0.000 2.387 508 V HA 0.027 4.154 4.120 0.012 0.000 0.260 508 V C 1.276 177.366 176.094 -0.007 0.000 1.054 508 V CA 0.167 62.464 62.300 -0.004 0.000 0.967 508 V CB 1.293 33.100 31.823 -0.025 0.000 1.036 508 V HN -0.031 nan 8.190 nan 0.000 0.481 509 K N 4.586 124.996 120.400 0.017 0.000 2.308 509 K HA 0.393 4.720 4.320 0.012 0.000 0.197 509 K C 0.005 176.576 176.600 -0.047 0.000 1.049 509 K CA 0.505 56.777 56.287 -0.024 0.000 0.991 509 K CB 0.878 33.343 32.500 -0.059 0.000 0.836 509 K HN 0.418 nan 8.250 nan 0.000 0.500 510 L N 0.488 121.705 121.223 -0.011 0.000 2.545 510 L HA 0.224 4.571 4.340 0.012 0.000 0.258 510 L C -1.152 175.709 176.870 -0.014 0.000 0.942 510 L CA -0.424 54.397 54.840 -0.033 0.000 0.855 510 L CB 2.644 44.669 42.059 -0.057 0.000 1.374 510 L HN -0.162 nan 8.230 nan 0.000 0.411 511 S N 0.585 116.256 115.700 -0.049 0.000 2.509 511 S HA 0.599 5.076 4.470 0.012 0.000 0.297 511 S C -0.080 174.505 174.600 -0.026 0.000 1.118 511 S CA -0.581 57.590 58.200 -0.049 0.000 1.074 511 S CB 1.942 65.092 63.200 -0.083 0.000 1.038 511 S HN 0.712 nan 8.310 nan 0.000 0.498 512 S N 2.539 118.241 115.700 0.003 0.000 2.607 512 S HA 0.348 4.825 4.470 0.012 0.000 0.272 512 S C 0.104 174.740 174.600 0.060 0.000 1.166 512 S CA -0.890 57.332 58.200 0.036 0.000 1.021 512 S CB -0.059 63.175 63.200 0.058 0.000 1.113 512 S HN 0.817 nan 8.310 nan 0.000 0.531 513 N N 0.017 118.777 118.700 0.100 0.000 2.503 513 N HA 0.125 4.872 4.740 0.012 0.000 0.267 513 N C -1.022 174.584 175.510 0.159 0.000 1.214 513 N CA -0.488 52.642 53.050 0.133 0.000 0.959 513 N CB 0.483 39.071 38.487 0.167 0.000 1.142 513 N HN 0.644 nan 8.380 nan 0.000 0.455 514 L N 1.697 123.026 121.223 0.176 0.000 2.261 514 L HA 0.267 4.614 4.340 0.012 0.000 0.289 514 L C -0.354 176.584 176.870 0.115 0.000 1.059 514 L CA -0.603 54.334 54.840 0.160 0.000 0.816 514 L CB 0.928 43.074 42.059 0.144 0.000 1.191 514 L HN 0.395 nan 8.230 nan 0.000 0.431 515 V N 6.440 126.376 119.914 0.037 0.000 2.481 515 V HA 0.403 4.530 4.120 0.012 0.000 0.286 515 V C 0.036 175.855 176.094 -0.458 0.000 1.042 515 V CA -0.682 61.473 62.300 -0.242 0.000 0.928 515 V CB 1.656 33.494 31.823 0.025 0.000 0.986 515 V HN 0.433 nan 8.190 nan 0.000 0.462 516 I N 7.662 127.581 120.570 -1.085 0.000 2.297 516 I HA 0.302 4.479 4.170 0.012 0.000 0.291 516 I C -0.052 175.898 176.117 -0.278 0.000 1.033 516 I CA -0.168 60.772 61.300 -0.599 0.000 1.253 516 I CB 0.939 38.576 38.000 -0.606 0.000 1.396 516 I HN 0.424 nan 8.210 nan 0.000 0.476 517 L N 8.329 129.485 121.223 -0.111 0.000 2.313 517 L HA 0.313 4.660 4.340 0.012 0.000 0.282 517 L C -2.020 174.862 176.870 0.019 0.000 1.092 517 L CA -1.621 53.214 54.840 -0.008 0.000 0.831 517 L CB -0.035 42.031 42.059 0.011 0.000 1.159 517 L HN 0.270 nan 8.230 nan 0.000 0.442 518 P HA 0.103 nan 4.420 nan 0.000 0.262 518 P C 0.092 177.432 177.300 0.066 0.000 1.182 518 P CA 0.275 63.423 63.100 0.079 0.000 0.761 518 P CB 0.814 32.571 31.700 0.095 0.000 0.795 519 G N 2.070 110.910 108.800 0.066 0.000 2.554 519 G HA2 0.354 4.321 3.960 0.012 0.000 0.306 519 G HA3 0.354 4.321 3.960 0.012 0.000 0.306 519 G C -0.778 174.153 174.900 0.052 0.000 1.320 519 G CA -0.525 44.607 45.100 0.053 0.000 0.800 519 G HN 0.365 nan 8.290 nan 0.000 0.481 520 Q N -0.364 119.460 119.800 0.039 0.000 2.228 520 Q HA 0.409 4.756 4.340 0.012 0.000 0.211 520 Q C -0.303 175.721 176.000 0.040 0.000 0.890 520 Q CA 0.703 56.524 55.803 0.030 0.000 0.953 520 Q CB -0.277 28.473 28.738 0.019 0.000 1.053 520 Q HN 0.616 nan 8.270 nan 0.000 0.471 521 D N -2.037 118.397 120.400 0.057 0.000 2.913 521 D HA 0.088 4.735 4.640 0.012 0.000 0.293 521 D C -1.506 174.827 176.300 0.055 0.000 1.238 521 D CA -0.777 53.268 54.000 0.075 0.000 0.738 521 D CB -0.296 40.542 40.800 0.063 0.000 1.254 521 D HN 0.064 nan 8.370 nan 0.000 0.429 522 L N -0.091 121.152 121.223 0.034 0.000 2.455 522 L HA 0.410 4.757 4.340 0.012 0.000 0.272 522 L C -0.652 176.235 176.870 0.028 0.000 1.174 522 L CA 1.333 56.121 54.840 -0.086 0.000 0.869 522 L CB -0.020 41.928 42.059 -0.186 0.000 1.130 522 L HN 0.436 nan 8.230 nan 0.000 0.474 523 Q N 4.605 124.427 119.800 0.036 0.000 2.281 523 Q HA 0.458 4.805 4.340 0.012 0.000 0.263 523 Q C -1.818 174.255 176.000 0.120 0.000 0.989 523 Q CA -0.496 55.355 55.803 0.079 0.000 0.852 523 Q CB 2.069 30.817 28.738 0.017 0.000 1.337 523 Q HN 0.621 nan 8.270 nan 0.000 0.418 524 Y N -1.229 119.036 120.300 -0.058 0.000 2.581 524 Y HA 0.954 5.512 4.550 0.013 0.000 0.345 524 Y C -0.980 174.927 175.900 0.012 0.000 1.036 524 Y CA -1.395 56.665 58.100 -0.067 0.000 1.042 524 Y CB 1.165 39.578 38.460 -0.079 0.000 1.289 524 Y HN 0.270 nan 8.280 nan 0.000 0.471 525 V N 2.574 122.534 119.914 0.077 0.000 3.001 525 V HA 0.813 4.940 4.120 0.012 0.000 0.314 525 V C -0.896 175.302 176.094 0.173 0.000 1.099 525 V CA -0.886 61.448 62.300 0.056 0.000 0.989 525 V CB 1.829 33.673 31.823 0.034 0.000 1.040 525 V HN 0.919 nan 8.190 nan 0.000 0.434 526 L N 0.653 121.997 121.223 0.202 0.000 2.731 526 L HA 1.021 5.368 4.340 0.012 0.000 0.256 526 L C -0.880 176.110 176.870 0.200 0.000 0.947 526 L CA -0.475 54.482 54.840 0.195 0.000 0.914 526 L CB 1.291 43.459 42.059 0.181 0.000 1.470 526 L HN 0.992 nan 8.230 nan 0.000 0.421 527 A N 0.744 123.623 122.820 0.098 0.000 2.423 527 A HA 1.018 5.345 4.320 0.012 0.000 0.304 527 A C -0.298 177.279 177.584 -0.010 0.000 1.104 527 A CA -0.003 52.030 52.037 -0.007 0.000 0.757 527 A CB 1.791 20.518 19.000 -0.455 0.000 1.313 527 A HN 1.346 nan 8.150 nan 0.000 0.423 528 T N -2.158 112.411 114.554 0.024 0.000 2.930 528 T HA 0.579 4.936 4.350 0.012 0.000 0.290 528 T C -1.088 173.612 174.700 -0.001 0.000 1.052 528 T CA -0.401 61.710 62.100 0.019 0.000 1.017 528 T CB 1.273 70.161 68.868 0.034 0.000 1.137 528 T HN 0.793 nan 8.240 nan 0.000 0.511 529 Y N 1.908 122.146 120.300 -0.103 0.000 2.504 529 Y HA 0.508 5.065 4.550 0.012 0.000 0.339 529 Y C -0.520 175.303 175.900 -0.130 0.000 0.974 529 Y CA -1.095 56.927 58.100 -0.129 0.000 1.232 529 Y CB 0.378 38.767 38.460 -0.117 0.000 1.108 529 Y HN 0.928 nan 8.280 nan 0.000 0.509 530 D N 2.751 123.062 120.400 -0.148 0.000 2.362 530 D HA 0.258 4.905 4.640 0.012 0.000 0.247 530 D C 0.165 176.323 176.300 -0.237 0.000 1.050 530 D CA -0.473 53.467 54.000 -0.100 0.000 0.839 530 D CB 1.560 42.353 40.800 -0.012 0.000 1.283 530 D HN 0.479 nan 8.370 nan 0.000 0.477 531 T N -0.048 114.381 114.554 -0.208 0.000 3.174 531 T HA 0.101 4.458 4.350 0.012 0.000 0.269 531 T C 1.607 176.249 174.700 -0.096 0.000 1.017 531 T CA 0.298 62.243 62.100 -0.259 0.000 0.899 531 T CB -0.285 68.328 68.868 -0.424 0.000 1.077 531 T HN 0.293 nan 8.240 nan 0.000 0.552 532 S N 2.190 117.849 115.700 -0.068 0.000 2.374 532 S HA -0.159 4.318 4.470 0.012 0.000 0.227 532 S C 1.420 175.951 174.600 -0.115 0.000 1.037 532 S CA 0.234 58.414 58.200 -0.033 0.000 1.024 532 S CB -0.594 62.637 63.200 0.053 0.000 0.861 532 S HN 0.882 nan 8.310 nan 0.000 0.456 533 R N 0.143 120.496 120.500 -0.244 0.000 2.527 533 R HA 0.498 4.845 4.340 0.012 0.000 0.243 533 R C 1.384 177.558 176.300 -0.209 0.000 1.206 533 R CA -0.215 55.618 56.100 -0.444 0.000 1.134 533 R CB 0.036 29.851 30.300 -0.808 0.000 1.347 533 R HN 0.033 nan 8.270 nan 0.000 0.580 534 V N 0.250 120.039 119.914 -0.208 0.000 2.219 534 V HA -0.244 3.883 4.120 0.012 0.000 0.248 534 V C 0.984 177.034 176.094 -0.072 0.000 1.053 534 V CA 1.859 64.091 62.300 -0.114 0.000 1.009 534 V CB -0.788 30.966 31.823 -0.115 0.000 0.636 534 V HN 0.679 nan 8.190 nan 0.000 0.445 535 E N -0.925 119.218 120.200 -0.094 0.000 2.313 535 E HA 0.259 4.616 4.350 0.012 0.000 0.272 535 E C -0.370 176.228 176.600 -0.004 0.000 1.038 535 E CA -0.323 56.036 56.400 -0.069 0.000 0.863 535 E CB 0.668 30.311 29.700 -0.096 0.000 1.060 535 E HN 0.584 nan 8.360 nan 0.000 0.402 536 H N 0.105 119.081 119.070 -0.157 0.000 2.790 536 H HA 0.343 4.906 4.556 0.012 0.000 0.358 536 H C -0.357 174.774 175.328 -0.329 0.000 1.103 536 H CA -0.472 55.431 56.048 -0.243 0.000 1.426 536 H CB 1.005 30.635 29.762 -0.219 0.000 1.424 536 H HN 0.516 nan 8.280 nan 0.000 0.599 537 A N 2.472 125.079 122.820 -0.356 0.000 2.593 537 A HA 0.470 4.797 4.320 0.012 0.000 0.290 537 A C -1.228 176.100 177.584 -0.427 0.000 1.126 537 A CA -0.631 51.221 52.037 -0.309 0.000 0.695 537 A CB 1.481 20.378 19.000 -0.172 0.000 1.290 537 A HN 0.437 nan 8.150 nan 0.000 0.414 538 V N 1.616 121.336 119.914 -0.324 0.000 2.313 538 V HA 0.396 4.522 4.120 0.012 0.000 0.278 538 V C -0.432 175.463 176.094 -0.331 0.000 1.017 538 V CA -0.394 61.634 62.300 -0.452 0.000 0.823 538 V CB 0.952 32.293 31.823 -0.804 0.000 1.010 538 V HN 0.615 nan 8.190 nan 0.000 0.443 539 V N 5.626 125.391 119.914 -0.249 0.000 2.439 539 V HA 0.409 4.536 4.120 0.012 0.000 0.282 539 V C -0.659 175.310 176.094 -0.208 0.000 1.039 539 V CA -0.722 61.481 62.300 -0.162 0.000 0.913 539 V CB 1.183 32.979 31.823 -0.046 0.000 0.983 539 V HN 0.679 nan 8.190 nan 0.000 0.460 540 Y N 3.747 123.994 120.300 -0.088 0.000 2.335 540 Y HA 0.520 5.077 4.550 0.011 0.000 0.339 540 Y C -0.392 175.361 175.900 -0.244 0.000 0.987 540 Y CA -0.511 57.551 58.100 -0.062 0.000 1.140 540 Y CB 1.181 39.615 38.460 -0.043 0.000 1.173 540 Y HN 0.537 nan 8.280 nan 0.000 0.486 541 Y N 2.462 122.725 120.300 -0.061 0.000 2.385 541 Y HA 0.442 4.999 4.550 0.012 0.000 0.341 541 Y C -0.338 175.214 175.900 -0.581 0.000 0.965 541 Y CA -1.134 56.737 58.100 -0.381 0.000 1.180 541 Y CB 0.934 39.132 38.460 -0.437 0.000 1.139 541 Y HN 0.242 nan 8.280 nan 0.000 0.502 542 V N 5.606 125.054 119.914 -0.775 0.000 2.259 542 V HA 0.216 4.343 4.120 0.012 0.000 0.267 542 V C -0.641 174.967 176.094 -0.810 0.000 1.051 542 V CA -1.093 60.723 62.300 -0.807 0.000 0.830 542 V CB -0.897 30.234 31.823 -1.153 0.000 1.080 542 V HN 0.524 nan 8.190 nan 0.000 0.467 543 Y N 1.939 121.856 120.300 -0.639 0.000 2.299 543 Y HA 0.446 5.004 4.550 0.012 0.000 0.326 543 Y C 1.068 176.681 175.900 -0.478 0.000 1.164 543 Y CA -0.196 57.513 58.100 -0.652 0.000 1.234 543 Y CB 1.669 39.456 38.460 -1.122 0.000 1.219 543 Y HN 0.500 nan 8.280 nan 0.000 0.497 544 S N 3.998 119.667 115.700 -0.053 0.000 2.539 544 S HA 0.232 4.709 4.470 0.012 0.000 0.185 544 S C -1.996 172.640 174.600 0.060 0.000 1.181 544 S CA -1.167 57.040 58.200 0.011 0.000 1.216 544 S CB 0.145 63.368 63.200 0.038 0.000 1.476 544 S HN 0.481 nan 8.310 nan 0.000 0.395 545 P HA -0.155 nan 4.420 nan 0.000 0.218 545 P C 1.728 179.056 177.300 0.047 0.000 1.146 545 P CA 1.398 64.545 63.100 0.077 0.000 0.813 545 P CB -0.189 31.588 31.700 0.127 0.000 0.778 546 S N -0.518 115.218 115.700 0.060 0.000 2.359 546 S HA -0.187 4.290 4.470 0.012 0.000 0.222 546 S C 2.067 176.675 174.600 0.013 0.000 1.038 546 S CA 0.859 59.084 58.200 0.042 0.000 1.051 546 S CB -0.661 62.565 63.200 0.043 0.000 0.944 546 S HN 0.069 nan 8.310 nan 0.000 0.433 547 R N 0.347 120.850 120.500 0.005 0.000 1.741 547 R HA 0.450 4.797 4.340 0.012 0.000 0.135 547 R C 0.743 177.034 176.300 -0.015 0.000 2.034 547 R CA 0.747 56.828 56.100 -0.031 0.000 1.732 547 R CB -0.593 29.670 30.300 -0.062 0.000 1.201 547 R HN 0.466 nan 8.270 nan 0.000 0.485 548 S N -0.986 114.735 115.700 0.035 0.000 4.028 548 S HA 0.122 4.599 4.470 0.012 0.000 0.098 548 S C -1.006 173.746 174.600 0.253 0.000 0.840 548 S CA -0.431 57.813 58.200 0.073 0.000 1.167 548 S CB -0.054 63.152 63.200 0.010 0.000 0.849 548 S HN 0.170 nan 8.310 nan 0.000 0.732 549 F N 4.618 124.569 119.950 0.001 0.000 2.660 549 F HA 0.389 4.923 4.527 0.011 0.000 0.342 549 F C 0.955 176.777 175.800 0.036 0.000 1.195 549 F CA -1.065 56.955 58.000 0.033 0.000 1.300 549 F CB -0.542 38.481 39.000 0.039 0.000 1.616 549 F HN 0.114 nan 8.300 nan 0.000 0.592 550 S N 1.339 117.092 115.700 0.089 0.000 2.508 550 S HA 0.747 5.224 4.470 0.012 0.000 0.284 550 S C -0.585 173.927 174.600 -0.147 0.000 1.192 550 S CA -0.451 57.673 58.200 -0.126 0.000 1.070 550 S CB 1.724 64.843 63.200 -0.135 0.000 1.004 550 S HN 0.451 nan 8.310 nan 0.000 0.493 551 Y N -0.343 119.805 120.300 -0.254 0.000 3.141 551 Y HA 0.887 5.444 4.550 0.012 0.000 0.290 551 Y C -1.344 174.505 175.900 -0.085 0.000 1.817 551 Y CA -1.979 56.031 58.100 -0.151 0.000 1.067 551 Y CB 0.692 39.074 38.460 -0.130 0.000 1.645 551 Y HN 0.786 nan 8.280 nan 0.000 0.470 552 F N -0.531 119.415 119.950 -0.007 0.000 2.669 552 F HA 0.640 5.174 4.527 0.012 0.000 0.315 552 F C -2.565 173.284 175.800 0.083 0.000 1.109 552 F CA -1.929 55.914 58.000 -0.261 0.000 1.028 552 F CB 0.549 39.049 39.000 -0.833 0.000 1.287 552 F HN 0.655 nan 8.300 nan 0.000 0.452 553 Y N 4.795 124.971 120.300 -0.208 0.000 2.425 553 Y HA 0.789 5.346 4.550 0.011 0.000 0.344 553 Y C -2.921 172.892 175.900 -0.144 0.000 0.969 553 Y CA -2.339 55.626 58.100 -0.226 0.000 1.052 553 Y CB 2.961 41.409 38.460 -0.021 0.000 1.215 553 Y HN 0.522 nan 8.280 nan 0.000 0.451 554 P HA 0.249 nan 4.420 nan 0.000 0.292 554 P C -1.388 175.864 177.300 -0.079 0.000 1.283 554 P CA -0.297 62.659 63.100 -0.240 0.000 0.835 554 P CB 1.589 33.114 31.700 -0.292 0.000 1.017 555 F N 3.629 123.522 119.950 -0.095 0.000 2.311 555 F HA 0.381 4.916 4.527 0.012 0.000 0.371 555 F C 0.756 176.534 175.800 -0.036 0.000 1.083 555 F CA -0.886 57.150 58.000 0.060 0.000 1.113 555 F CB 0.919 39.914 39.000 -0.008 0.000 1.349 555 F HN 0.119 nan 8.300 nan 0.000 0.470 556 R N 5.642 126.132 120.500 -0.016 0.000 2.570 556 R HA 0.307 4.654 4.340 0.012 0.000 0.277 556 R C -0.708 175.596 176.300 0.007 0.000 1.039 556 R CA -0.060 56.003 56.100 -0.062 0.000 1.065 556 R CB 0.572 30.791 30.300 -0.135 0.000 0.964 556 R HN 0.627 nan 8.270 nan 0.000 0.428 557 L N 5.226 126.428 121.223 -0.036 0.000 2.343 557 L HA 0.307 4.654 4.340 0.012 0.000 0.275 557 L C -1.101 175.726 176.870 -0.071 0.000 1.056 557 L CA -1.946 52.848 54.840 -0.077 0.000 0.804 557 L CB 1.696 43.631 42.059 -0.207 0.000 1.203 557 L HN 0.509 nan 8.230 nan 0.000 0.440 558 P HA -0.029 nan 4.420 nan 0.000 0.224 558 P C 0.198 177.478 177.300 -0.034 0.000 1.157 558 P CA 0.922 64.015 63.100 -0.011 0.000 0.799 558 P CB 0.499 32.237 31.700 0.063 0.000 0.809 559 I N -2.313 118.226 120.570 -0.052 0.000 3.573 559 I HA 0.629 4.806 4.170 0.012 0.000 0.285 559 I C -0.623 175.445 176.117 -0.082 0.000 1.203 559 I CA -1.584 59.691 61.300 -0.043 0.000 1.033 559 I CB 1.199 39.209 38.000 0.018 0.000 1.348 559 I HN -0.236 nan 8.210 nan 0.000 0.525 560 K N -0.160 120.199 120.400 -0.069 0.000 2.551 560 K HA 0.753 5.080 4.320 0.012 0.000 0.269 560 K C -0.803 175.824 176.600 0.044 0.000 0.949 560 K CA -0.698 55.514 56.287 -0.125 0.000 0.849 560 K CB 2.613 34.810 32.500 -0.505 0.000 1.411 560 K HN 1.196 nan 8.250 nan 0.000 0.432 561 G N -0.142 108.776 108.800 0.195 0.000 2.320 561 G HA2 0.307 4.274 3.960 0.012 0.000 0.296 561 G HA3 0.307 4.274 3.960 0.012 0.000 0.296 561 G C -1.783 173.182 174.900 0.107 0.000 1.306 561 G CA -0.778 44.397 45.100 0.124 0.000 0.836 561 G HN 0.246 nan 8.290 nan 0.000 0.517 562 V N 2.787 122.708 119.914 0.013 0.000 2.408 562 V HA 0.411 4.538 4.120 0.012 0.000 0.267 562 V C -1.720 174.254 176.094 -0.200 0.000 1.047 562 V CA -1.115 61.137 62.300 -0.080 0.000 0.937 562 V CB 1.216 33.021 31.823 -0.030 0.000 0.999 562 V HN 0.568 nan 8.190 nan 0.000 0.472 563 P HA 0.247 nan 4.420 nan 0.000 0.276 563 P C 0.447 177.597 177.300 -0.250 0.000 1.243 563 P CA 0.044 62.831 63.100 -0.521 0.000 0.768 563 P CB 1.075 32.081 31.700 -1.157 0.000 0.856 564 I N -0.289 120.198 120.570 -0.138 0.000 4.227 564 I HA 0.443 4.620 4.170 0.012 0.000 0.334 564 I C 0.243 176.318 176.117 -0.071 0.000 1.341 564 I CA 0.029 61.272 61.300 -0.095 0.000 1.123 564 I CB 0.514 38.464 38.000 -0.084 0.000 1.097 564 I HN 0.258 nan 8.210 nan 0.000 0.399 565 E N 1.853 122.026 120.200 -0.046 0.000 2.397 565 E HA 0.461 4.818 4.350 0.012 0.000 0.293 565 E C -2.156 174.469 176.600 0.041 0.000 0.930 565 E CA -0.631 55.767 56.400 -0.004 0.000 0.793 565 E CB 2.822 32.529 29.700 0.012 0.000 1.259 565 E HN 0.196 nan 8.360 nan 0.000 0.406 566 L N 4.150 125.403 121.223 0.050 0.000 2.471 566 L HA 0.434 4.781 4.340 0.012 0.000 0.263 566 L C -1.651 175.280 176.870 0.102 0.000 0.985 566 L CA -0.200 54.693 54.840 0.088 0.000 0.868 566 L CB 1.377 43.477 42.059 0.068 0.000 1.203 566 L HN 0.425 nan 8.230 nan 0.000 0.429 567 Q N 3.191 123.090 119.800 0.165 0.000 2.309 567 Q HA 0.717 5.064 4.340 0.012 0.000 0.264 567 Q C -1.257 174.899 176.000 0.260 0.000 1.008 567 Q CA -0.497 55.425 55.803 0.198 0.000 0.853 567 Q CB 3.135 31.996 28.738 0.205 0.000 1.314 567 Q HN 0.492 nan 8.270 nan 0.000 0.448 568 V N 1.358 121.424 119.914 0.253 0.000 3.049 568 V HA 0.572 4.699 4.120 0.012 0.000 0.309 568 V C -1.671 174.597 176.094 0.290 0.000 1.148 568 V CA -0.580 61.887 62.300 0.279 0.000 0.990 568 V CB 2.397 34.393 31.823 0.288 0.000 1.039 568 V HN 0.905 nan 8.190 nan 0.000 0.430 569 E N 4.675 125.042 120.200 0.278 0.000 2.275 569 E HA 0.682 5.039 4.350 0.012 0.000 0.270 569 E C -1.620 175.101 176.600 0.203 0.000 0.882 569 E CA -0.695 55.879 56.400 0.290 0.000 0.758 569 E CB 1.880 31.807 29.700 0.378 0.000 1.195 569 E HN 0.591 nan 8.360 nan 0.000 0.419 570 c N 2.341 121.053 118.600 0.187 0.000 2.712 570 c HA 0.827 5.404 4.570 0.012 0.000 0.308 570 c C -1.073 173.129 174.090 0.185 0.000 1.201 570 c CA -0.851 55.499 56.329 0.035 0.000 1.554 570 c CB 0.230 42.707 42.510 -0.055 0.000 2.117 570 c HN 0.816 nan 8.230 nan 0.000 0.480 571 F N -0.838 119.214 119.950 0.170 0.000 2.641 571 F HA 0.656 5.190 4.527 0.011 0.000 0.308 571 F C -0.096 175.855 175.800 0.252 0.000 1.105 571 F CA -0.927 57.183 58.000 0.183 0.000 0.964 571 F CB 0.580 39.681 39.000 0.169 0.000 1.294 571 F HN 0.502 nan 8.300 nan 0.000 0.442 572 T N -0.571 114.243 114.554 0.432 0.000 2.794 572 T HA 0.273 4.629 4.350 0.012 0.000 0.304 572 T C -1.340 173.677 174.700 0.528 0.000 0.973 572 T CA -0.130 62.197 62.100 0.378 0.000 0.972 572 T CB 0.022 69.022 68.868 0.220 0.000 0.952 572 T HN 0.750 nan 8.240 nan 0.000 0.509 573 W N 5.379 126.954 121.300 0.457 0.000 2.318 573 W HA 0.480 5.146 4.660 0.011 0.000 0.315 573 W C 0.077 176.757 176.519 0.269 0.000 1.033 573 W CA 0.027 57.570 57.345 0.331 0.000 1.275 573 W CB 0.480 30.118 29.460 0.297 0.000 1.250 573 W HN 0.924 nan 8.180 nan 0.000 0.421 574 D N 1.624 121.889 120.400 -0.226 0.000 4.517 574 D HA -0.280 4.367 4.640 0.012 0.000 0.136 574 D C 0.840 177.132 176.300 -0.013 0.000 0.779 574 D CA 1.483 55.304 54.000 -0.297 0.000 1.041 574 D CB -0.486 40.075 40.800 -0.398 0.000 0.602 574 D HN 0.459 nan 8.370 nan 0.000 0.590 575 Q N 0.829 120.665 119.800 0.060 0.000 2.219 575 Q HA 0.305 4.652 4.340 0.012 0.000 0.209 575 Q C -0.036 176.017 176.000 0.088 0.000 0.854 575 Q CA 0.587 56.428 55.803 0.062 0.000 0.960 575 Q CB 0.649 29.404 28.738 0.027 0.000 1.116 575 Q HN 0.369 nan 8.270 nan 0.000 0.500 576 K N 0.097 120.608 120.400 0.184 0.000 2.346 576 K HA 0.525 4.852 4.320 0.012 0.000 0.238 576 K C -0.948 175.722 176.600 0.117 0.000 1.039 576 K CA -1.227 55.096 56.287 0.061 0.000 0.861 576 K CB 1.623 34.063 32.500 -0.100 0.000 1.278 576 K HN -0.139 nan 8.250 nan 0.000 0.460 577 L N 1.422 122.585 121.223 -0.100 0.000 2.280 577 L HA 0.402 4.749 4.340 0.012 0.000 0.287 577 L C -1.806 174.869 176.870 -0.326 0.000 1.023 577 L CA -0.141 54.648 54.840 -0.085 0.000 0.819 577 L CB 0.323 42.323 42.059 -0.098 0.000 1.212 577 L HN 0.459 nan 8.230 nan 0.000 0.420 578 W N 5.055 126.116 121.300 -0.398 0.000 2.361 578 W HA 0.607 5.274 4.660 0.011 0.000 0.309 578 W C -0.395 175.648 176.519 -0.793 0.000 1.122 578 W CA -0.153 56.801 57.345 -0.651 0.000 1.208 578 W CB 1.526 30.460 29.460 -0.876 0.000 1.246 578 W HN 0.486 nan 8.180 nan 0.000 0.490 579 c N 3.305 121.633 118.600 -0.453 0.000 2.634 579 c HA 0.797 5.373 4.570 0.012 0.000 0.313 579 c C -0.258 173.673 174.090 -0.265 0.000 1.198 579 c CA -1.182 54.905 56.329 -0.403 0.000 1.605 579 c CB 1.798 43.832 42.510 -0.794 0.000 2.196 579 c HN 0.705 nan 8.230 nan 0.000 0.486 580 R N 2.298 122.694 120.500 -0.173 0.000 2.514 580 R HA 0.572 4.918 4.340 0.012 0.000 0.296 580 R C -0.933 175.134 176.300 -0.387 0.000 1.012 580 R CA -0.305 55.568 56.100 -0.378 0.000 0.897 580 R CB 0.867 30.897 30.300 -0.451 0.000 1.184 580 R HN 0.995 nan 8.270 nan 0.000 0.440 581 H N 1.931 120.739 119.070 -0.436 0.000 2.502 581 H HA 0.423 4.986 4.556 0.011 0.000 0.338 581 H C -1.295 173.649 175.328 -0.640 0.000 1.155 581 H CA -0.906 54.938 56.048 -0.341 0.000 1.237 581 H CB 1.421 31.022 29.762 -0.268 0.000 1.534 581 H HN 0.496 nan 8.280 nan 0.000 0.523 582 F N 1.518 121.495 119.950 0.046 0.000 2.430 582 F HA 0.247 4.781 4.527 0.012 0.000 0.362 582 F C -0.141 175.724 175.800 0.109 0.000 1.103 582 F CA -0.772 57.237 58.000 0.015 0.000 1.045 582 F CB 1.265 40.253 39.000 -0.021 0.000 1.276 582 F HN 0.553 nan 8.300 nan 0.000 0.444 583 C N 4.918 124.387 119.300 0.282 0.000 2.303 583 C HA 0.871 5.338 4.460 0.012 0.000 0.326 583 C C -0.507 174.614 174.990 0.219 0.000 1.285 583 C CA -0.462 58.709 59.018 0.255 0.000 1.675 583 C CB 0.145 28.064 27.740 0.299 0.000 2.289 583 C HN 0.565 nan 8.230 nan 0.000 0.512 584 V N 8.069 128.075 119.914 0.154 0.000 2.384 584 V HA 0.551 4.678 4.120 0.012 0.000 0.287 584 V C 0.002 176.146 176.094 0.083 0.000 1.020 584 V CA -0.246 62.130 62.300 0.127 0.000 0.850 584 V CB 1.050 32.930 31.823 0.095 0.000 0.987 584 V HN 0.881 nan 8.190 nan 0.000 0.436 585 L N 2.452 123.740 121.223 0.108 0.000 2.376 585 L HA 1.066 5.413 4.340 0.012 0.000 0.258 585 L C -0.167 176.772 176.870 0.115 0.000 1.013 585 L CA -1.032 53.843 54.840 0.058 0.000 0.822 585 L CB 2.311 44.388 42.059 0.030 0.000 1.388 585 L HN 0.537 nan 8.230 nan 0.000 0.413 586 A N 1.232 124.109 122.820 0.096 0.000 2.310 586 A HA 0.393 4.720 4.320 0.012 0.000 0.300 586 A C -0.384 177.233 177.584 0.054 0.000 1.269 586 A CA -0.204 51.897 52.037 0.106 0.000 0.909 586 A CB 0.021 19.087 19.000 0.110 0.000 1.144 586 A HN 0.871 nan 8.150 nan 0.000 0.540 587 D N 1.733 122.157 120.400 0.040 0.000 2.371 587 D HA 0.238 4.885 4.640 0.012 0.000 0.242 587 D C 1.231 177.540 176.300 0.016 0.000 1.218 587 D CA 0.405 54.425 54.000 0.033 0.000 0.945 587 D CB 0.872 41.689 40.800 0.028 0.000 1.137 587 D HN 0.330 nan 8.370 nan 0.000 0.464 588 S N -0.129 115.578 115.700 0.012 0.000 2.474 588 S HA -0.062 4.415 4.470 0.012 0.000 0.235 588 S C 0.792 175.391 174.600 -0.002 0.000 0.997 588 S CA 0.419 58.620 58.200 0.003 0.000 0.949 588 S CB -0.143 63.053 63.200 -0.007 0.000 0.766 588 S HN 0.474 nan 8.310 nan 0.000 0.517 589 E N 1.518 121.716 120.200 -0.004 0.000 4.034 589 E HA 0.259 4.616 4.350 0.012 0.000 0.297 589 E C 0.398 176.988 176.600 -0.017 0.000 1.372 589 E CA -0.287 56.108 56.400 -0.009 0.000 1.555 589 E CB 0.123 29.819 29.700 -0.007 0.000 1.488 589 E HN -0.041 nan 8.360 nan 0.000 0.782 590 S N 0.222 115.908 115.700 -0.023 0.000 3.902 590 S HA 0.224 4.701 4.470 0.012 0.000 0.176 590 S C 0.839 175.404 174.600 -0.058 0.000 1.153 590 S CA 0.805 58.986 58.200 -0.033 0.000 0.954 590 S CB -2.032 61.150 63.200 -0.030 0.000 1.530 590 S HN 0.716 nan 8.310 nan 0.000 0.445 591 G N 2.148 110.913 108.800 -0.058 0.000 2.686 591 G HA2 -0.222 3.745 3.960 0.012 0.000 0.329 591 G HA3 -0.222 3.745 3.960 0.012 0.000 0.329 591 G C 0.735 175.549 174.900 -0.144 0.000 1.187 591 G CA 0.098 45.137 45.100 -0.103 0.000 0.965 591 G HN 2.041 nan 8.290 nan 0.000 0.549 592 G N -0.966 107.682 108.800 -0.253 0.000 3.168 592 G HA2 0.090 4.057 3.960 0.012 0.000 0.268 592 G HA3 0.090 4.057 3.960 0.012 0.000 0.268 592 G C -0.095 174.692 174.900 -0.189 0.000 0.800 592 G CA 0.723 45.693 45.100 -0.218 0.000 0.765 592 G HN 1.574 nan 8.290 nan 0.000 0.368 593 H N 1.717 120.806 119.070 0.031 0.000 3.268 593 H HA 0.215 4.779 4.556 0.012 0.000 0.213 593 H C 1.172 176.531 175.328 0.052 0.000 1.858 593 H CA -0.336 55.735 56.048 0.037 0.000 1.386 593 H CB -0.040 29.742 29.762 0.033 0.000 1.734 593 H HN 0.552 nan 8.280 nan 0.000 0.612 594 I N 1.688 122.333 120.570 0.126 0.000 2.529 594 I HA -0.015 4.162 4.170 0.012 0.000 0.284 594 I C 0.279 176.487 176.117 0.151 0.000 1.082 594 I CA 0.162 61.533 61.300 0.118 0.000 1.406 594 I CB 0.843 38.899 38.000 0.093 0.000 1.405 594 I HN 0.134 nan 8.210 nan 0.000 0.548 595 T N 7.197 121.840 114.554 0.149 0.000 2.753 595 T HA 0.173 4.530 4.350 0.012 0.000 0.297 595 T C -0.383 174.423 174.700 0.176 0.000 0.981 595 T CA -0.154 62.047 62.100 0.168 0.000 0.956 595 T CB -0.291 68.668 68.868 0.151 0.000 0.936 595 T HN 0.423 nan 8.240 nan 0.000 0.463 596 H N 2.678 121.825 119.070 0.128 0.000 2.594 596 H HA 0.494 5.057 4.556 0.011 0.000 0.304 596 H C -0.678 174.686 175.328 0.060 0.000 1.068 596 H CA -0.116 56.000 56.048 0.113 0.000 1.308 596 H CB 0.983 30.838 29.762 0.154 0.000 1.409 596 H HN 0.563 nan 8.280 nan 0.000 0.460 597 S N 3.193 118.608 115.700 -0.477 0.000 2.568 597 S HA 0.820 5.297 4.470 0.012 0.000 0.302 597 S C -0.496 173.599 174.600 -0.842 0.000 1.082 597 S CA 0.020 57.814 58.200 -0.675 0.000 1.009 597 S CB 1.565 64.430 63.200 -0.559 0.000 1.069 597 S HN 0.999 nan 8.310 nan 0.000 0.500 598 G N 1.983 110.102 108.800 -1.135 0.000 2.579 598 G HA2 0.492 4.459 3.960 0.012 0.000 0.292 598 G HA3 0.492 4.459 3.960 0.012 0.000 0.292 598 G C -1.657 172.787 174.900 -0.761 0.000 1.484 598 G CA -0.702 43.975 45.100 -0.705 0.000 0.813 598 G HN 0.823 nan 8.290 nan 0.000 0.515 599 M N 1.161 120.562 119.600 -0.332 0.000 2.598 599 M HA 0.858 5.345 4.480 0.012 0.000 0.317 599 M C -1.484 174.769 176.300 -0.079 0.000 1.179 599 M CA -1.044 54.124 55.300 -0.221 0.000 0.936 599 M CB 2.402 34.928 32.600 -0.124 0.000 1.713 599 M HN 0.908 nan 8.290 nan 0.000 0.460 600 V N 2.521 122.341 119.914 -0.156 0.000 2.891 600 V HA 0.838 4.965 4.120 0.012 0.000 0.304 600 V C -0.946 174.645 176.094 -0.838 0.000 1.171 600 V CA -0.210 61.852 62.300 -0.397 0.000 0.943 600 V CB 2.244 33.852 31.823 -0.358 0.000 1.037 600 V HN 0.980 nan 8.190 nan 0.000 0.427 601 G N 6.065 113.930 108.800 -1.557 0.000 2.370 601 G HA2 0.626 4.593 3.960 0.012 0.000 0.317 601 G HA3 0.626 4.593 3.960 0.012 0.000 0.317 601 G C -0.699 173.529 174.900 -1.120 0.000 1.162 601 G CA -0.694 43.013 45.100 -2.320 0.000 0.922 601 G HN 0.703 nan 8.290 nan 0.000 0.454 602 M N 2.641 121.731 119.600 -0.851 0.000 2.149 602 M HA 0.450 4.937 4.480 0.012 0.000 0.342 602 M C 0.369 176.382 176.300 -0.478 0.000 1.068 602 M CA -0.491 54.407 55.300 -0.670 0.000 0.991 602 M CB 2.146 34.407 32.600 -0.565 0.000 1.596 602 M HN 0.509 nan 8.290 nan 0.000 0.439 603 G N 2.428 110.959 108.800 -0.448 0.000 2.470 603 G HA2 0.641 4.608 3.960 0.012 0.000 0.320 603 G HA3 0.641 4.608 3.960 0.012 0.000 0.320 603 G C -0.768 173.927 174.900 -0.342 0.000 1.245 603 G CA -0.611 44.309 45.100 -0.299 0.000 0.935 603 G HN 0.671 nan 8.290 nan 0.000 0.476 604 V N 0.664 120.402 119.914 -0.295 0.000 2.834 604 V HA 0.977 5.104 4.120 0.012 0.000 0.313 604 V C -0.013 175.967 176.094 -0.191 0.000 1.060 604 V CA -0.288 61.812 62.300 -0.334 0.000 0.989 604 V CB 1.382 32.967 31.823 -0.397 0.000 1.041 604 V HN 1.470 nan 8.190 nan 0.000 0.459 605 S N 1.660 117.242 115.700 -0.197 0.000 2.597 605 S HA 0.721 5.198 4.470 0.012 0.000 0.274 605 S C -0.870 173.669 174.600 -0.103 0.000 1.132 605 S CA -0.629 57.509 58.200 -0.103 0.000 0.835 605 S CB 0.779 63.931 63.200 -0.080 0.000 1.092 605 S HN 1.296 nan 8.310 nan 0.000 0.457 606 c N 0.000 118.577 118.600 -0.038 0.000 2.653 606 c HA 0.000 4.577 4.570 0.012 0.000 0.325 606 c CA 0.000 56.312 56.329 -0.028 0.000 1.963 606 c CB 0.000 42.520 42.510 0.017 0.000 2.134 606 c HN 0.000 nan 8.230 nan 0.000 0.568