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 3qfh_1_A DATA FIRST_RESID 28 DATA SEQUENCE SEELYYSVEY KNTATFNKLV KKKSLNVVYN IPELHVAQIK MTKMHANALA DATA SEQUENCE NYKNDIKYIN ATCSTCXXXX XXIDRTSNES LFSRQWDMNK ITNNGASYDD DATA SEQUENCE LPKHANTKIA IIDTGVMKNH DDLKNNFSTD SKNLVPLNGF RGTEPEETGD DATA SEQUENCE VHDVNDRKGH GTMVSGQTSA NGKLIGVAPN NKFTMYRVFG SKKTELLWVS DATA SEQUENCE KAIVQAANDG NQVINISVGS YIILDKNDHQ TFRKDEKVEY DALQKAINYA DATA SEQUENCE KKKKSIVVAA AGNDGIDVND KQKLKLQREY QGNGEVKDVP ASMDNVVTVG DATA SEQUENCE STDQKSNLSE FSNFGMNYTD IAAPGGSFAY LNQFGVDKWM NEGYMHKENI DATA SEQUENCE LTTANNGRYI YQAGTSLATP KVSGALALII DKYHLEKHPD KAIELLYQHG DATA SEQUENCE TSKNNKPFSR YGHGELDVYK ALNVANQKAS 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.628 174.600 0.046 0.000 1.055 28 S CA 0.000 58.221 58.200 0.035 0.000 1.107 28 S CB 0.000 63.218 63.200 0.030 0.000 0.593 29 E N 2.816 123.045 120.200 0.048 0.000 2.529 29 E HA 0.130 4.479 4.350 -0.001 0.000 0.259 29 E C -0.225 176.418 176.600 0.072 0.000 0.966 29 E CA 0.689 57.122 56.400 0.055 0.000 0.937 29 E CB 0.412 30.146 29.700 0.057 0.000 0.923 29 E HN 0.442 nan 8.360 nan 0.000 0.468 30 E N 4.352 124.584 120.200 0.053 0.000 2.158 30 E HA 0.383 4.733 4.350 -0.001 0.000 0.271 30 E C -0.944 175.661 176.600 0.008 0.000 0.911 30 E CA -0.574 55.854 56.400 0.046 0.000 0.767 30 E CB 0.631 30.334 29.700 0.005 0.000 1.120 30 E HN 0.482 nan 8.360 nan 0.000 0.405 31 L N 3.029 124.272 121.223 0.032 0.000 2.309 31 L HA 0.464 4.804 4.340 -0.001 0.000 0.261 31 L C -0.949 175.813 176.870 -0.179 0.000 1.021 31 L CA -1.275 53.523 54.840 -0.070 0.000 0.823 31 L CB 1.278 43.254 42.059 -0.137 0.000 1.366 31 L HN 0.551 nan 8.230 nan 0.000 0.423 32 Y N 0.447 120.619 120.300 -0.214 0.000 2.404 32 Y HA 0.339 4.889 4.550 -0.001 0.000 0.344 32 Y C -0.691 175.019 175.900 -0.317 0.000 0.995 32 Y CA 0.163 58.165 58.100 -0.163 0.000 1.201 32 Y CB 0.337 38.696 38.460 -0.168 0.000 1.151 32 Y HN 0.204 nan 8.280 nan 0.000 0.517 33 Y N 0.681 121.056 120.300 0.126 0.000 2.377 33 Y HA 0.416 4.965 4.550 -0.000 0.000 0.339 33 Y C 0.186 176.144 175.900 0.096 0.000 1.011 33 Y CA -0.862 57.288 58.100 0.082 0.000 1.093 33 Y CB 1.800 40.300 38.460 0.065 0.000 1.201 33 Y HN 0.384 nan 8.280 nan 0.000 0.455 34 S N 2.420 118.240 115.700 0.200 0.000 2.475 34 S HA 0.617 5.087 4.470 -0.001 0.000 0.281 34 S C -0.745 173.952 174.600 0.162 0.000 1.198 34 S CA -0.676 57.614 58.200 0.150 0.000 1.063 34 S CB 0.690 63.933 63.200 0.073 0.000 0.972 34 S HN 0.357 nan 8.310 nan 0.000 0.486 35 V N 3.282 123.302 119.914 0.177 0.000 2.588 35 V HA 0.418 4.538 4.120 -0.001 0.000 0.304 35 V C -0.193 175.987 176.094 0.144 0.000 1.042 35 V CA -0.787 61.623 62.300 0.183 0.000 0.877 35 V CB 1.846 33.817 31.823 0.247 0.000 0.996 35 V HN 0.863 nan 8.190 nan 0.000 0.425 36 E N 3.896 124.174 120.200 0.130 0.000 2.113 36 E HA 0.539 4.889 4.350 -0.001 0.000 0.273 36 E C -1.347 175.272 176.600 0.031 0.000 0.924 36 E CA -0.529 55.891 56.400 0.033 0.000 0.764 36 E CB 1.051 30.829 29.700 0.129 0.000 1.104 36 E HN 0.683 nan 8.360 nan 0.000 0.406 37 Y N 2.125 122.364 120.300 -0.102 0.000 2.631 37 Y HA 0.530 5.079 4.550 -0.001 0.000 0.328 37 Y C 0.546 176.354 175.900 -0.154 0.000 1.118 37 Y CA -0.973 57.053 58.100 -0.123 0.000 1.206 37 Y CB 0.933 39.225 38.460 -0.279 0.000 1.337 37 Y HN 0.252 nan 8.280 nan 0.000 0.515 38 K N -0.219 120.209 120.400 0.047 0.000 2.335 38 K HA 0.130 4.450 4.320 -0.001 0.000 0.195 38 K C -0.238 176.164 176.600 -0.330 0.000 1.058 38 K CA 0.336 56.518 56.287 -0.174 0.000 0.988 38 K CB 0.444 32.904 32.500 -0.066 0.000 0.880 38 K HN 0.729 nan 8.250 nan 0.000 0.513 39 N N -0.029 118.660 118.700 -0.018 0.000 2.455 39 N HA 0.057 4.797 4.740 -0.001 0.000 0.285 39 N C -0.112 175.577 175.510 0.298 0.000 1.080 39 N CA -0.044 53.035 53.050 0.047 0.000 0.932 39 N CB 1.851 40.365 38.487 0.046 0.000 1.610 39 N HN -0.250 nan 8.380 nan 0.000 0.493 40 T N 1.902 116.692 114.554 0.393 0.000 2.624 40 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 40 T C 1.840 176.663 174.700 0.206 0.000 1.041 40 T CA 2.290 64.606 62.100 0.360 0.000 1.159 40 T CB -0.264 68.779 68.868 0.292 0.000 0.863 40 T HN 0.708 nan 8.240 nan 0.000 0.434 41 A N 1.392 124.299 122.820 0.144 0.000 1.883 41 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 41 A C 2.643 180.260 177.584 0.054 0.000 1.186 41 A CA 2.598 54.683 52.037 0.080 0.000 0.624 41 A CB -1.326 17.712 19.000 0.063 0.000 0.822 41 A HN 0.670 nan 8.150 nan 0.000 0.444 42 T N -3.575 111.024 114.554 0.074 0.000 2.904 42 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 42 T C 1.715 176.430 174.700 0.025 0.000 1.059 42 T CA 1.420 63.548 62.100 0.047 0.000 1.137 42 T CB -0.473 68.434 68.868 0.066 0.000 0.879 42 T HN 0.322 nan 8.240 nan 0.000 0.467 43 F N 3.267 123.157 119.950 -0.101 0.000 2.113 43 F HA 0.005 4.532 4.527 -0.001 0.000 0.297 43 F C 2.031 177.690 175.800 -0.235 0.000 1.103 43 F CA 1.325 59.176 58.000 -0.248 0.000 1.248 43 F CB -0.580 38.053 39.000 -0.610 0.000 0.999 43 F HN 0.061 nan 8.300 nan 0.000 0.475 44 N N 0.898 119.491 118.700 -0.179 0.000 2.104 44 N HA -0.222 4.518 4.740 -0.001 0.000 0.190 44 N C 1.905 177.265 175.510 -0.251 0.000 1.024 44 N CA 1.486 54.396 53.050 -0.233 0.000 0.853 44 N CB -0.576 37.871 38.487 -0.067 0.000 1.008 44 N HN 0.394 nan 8.380 nan 0.000 0.424 45 K N 0.459 120.757 120.400 -0.171 0.000 2.057 45 K HA -0.096 4.223 4.320 -0.001 0.000 0.207 45 K C 1.928 178.402 176.600 -0.211 0.000 1.049 45 K CA 0.775 56.975 56.287 -0.146 0.000 0.931 45 K CB -0.177 32.274 32.500 -0.083 0.000 0.714 45 K HN 0.013 nan 8.250 nan 0.000 0.440 46 L N 0.913 121.966 121.223 -0.284 0.000 2.093 46 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 46 L C 1.996 178.613 176.870 -0.421 0.000 1.085 46 L CA 1.293 55.919 54.840 -0.357 0.000 0.755 46 L CB -0.315 41.511 42.059 -0.389 0.000 0.904 46 L HN -0.007 nan 8.230 nan 0.000 0.435 47 V N -0.260 119.323 119.914 -0.552 0.000 2.287 47 V HA -0.345 3.775 4.120 -0.001 0.000 0.248 47 V C 2.638 178.552 176.094 -0.299 0.000 1.053 47 V CA 2.108 64.113 62.300 -0.492 0.000 1.027 47 V CB -0.668 30.803 31.823 -0.586 0.000 0.646 47 V HN 0.450 nan 8.190 nan 0.000 0.447 48 K N -0.179 120.074 120.400 -0.245 0.000 2.057 48 K HA -0.225 4.095 4.320 -0.001 0.000 0.207 48 K C 2.294 178.803 176.600 -0.151 0.000 1.049 48 K CA 1.655 57.842 56.287 -0.167 0.000 0.931 48 K CB -0.177 32.246 32.500 -0.129 0.000 0.714 48 K HN 0.392 nan 8.250 nan 0.000 0.440 49 K N 1.407 121.707 120.400 -0.166 0.000 2.026 49 K HA -0.132 4.188 4.320 -0.001 0.000 0.208 49 K C 1.292 177.806 176.600 -0.143 0.000 1.048 49 K CA 1.500 57.705 56.287 -0.137 0.000 0.929 49 K CB 0.175 32.593 32.500 -0.136 0.000 0.713 49 K HN -0.079 nan 8.250 nan 0.000 0.439 50 K N 0.631 120.914 120.400 -0.195 0.000 2.437 50 K HA 0.112 4.432 4.320 -0.001 0.000 0.198 50 K C -0.350 176.133 176.600 -0.196 0.000 1.024 50 K CA 0.188 56.363 56.287 -0.188 0.000 1.148 50 K CB 0.584 32.950 32.500 -0.224 0.000 0.860 50 K HN 0.079 nan 8.250 nan 0.000 0.515 51 S N 1.557 117.151 115.700 -0.175 0.000 3.447 51 S HA -0.147 4.323 4.470 -0.001 0.000 0.371 51 S C 0.117 174.614 174.600 -0.172 0.000 0.951 51 S CA 0.268 58.374 58.200 -0.156 0.000 1.269 51 S CB -1.433 61.691 63.200 -0.126 0.000 0.919 51 S HN 0.329 nan 8.310 nan 0.000 0.516 52 L N 1.298 122.405 121.223 -0.193 0.000 2.416 52 L HA 0.241 4.580 4.340 -0.001 0.000 0.272 52 L C 0.932 177.735 176.870 -0.112 0.000 1.161 52 L CA -0.325 54.415 54.840 -0.166 0.000 0.845 52 L CB 0.299 42.242 42.059 -0.194 0.000 1.119 52 L HN 0.236 nan 8.230 nan 0.000 0.464 53 N N 2.881 121.537 118.700 -0.074 0.000 2.868 53 N HA 0.117 4.857 4.740 -0.001 0.000 0.252 53 N C -0.853 174.663 175.510 0.010 0.000 1.130 53 N CA -0.300 52.726 53.050 -0.040 0.000 1.026 53 N CB 0.428 38.886 38.487 -0.048 0.000 1.335 53 N HN 0.270 nan 8.380 nan 0.000 0.516 54 V N 3.739 123.672 119.914 0.030 0.000 2.415 54 V HA 0.008 4.128 4.120 -0.001 0.000 0.267 54 V C 1.578 177.748 176.094 0.126 0.000 1.042 54 V CA -0.197 62.168 62.300 0.108 0.000 1.000 54 V CB 0.742 32.638 31.823 0.121 0.000 1.015 54 V HN 0.535 nan 8.190 nan 0.000 0.478 55 V N 2.473 122.499 119.914 0.188 0.000 3.660 55 V HA 0.413 4.533 4.120 -0.001 0.000 0.276 55 V C 0.048 176.359 176.094 0.361 0.000 1.317 55 V CA 0.317 62.760 62.300 0.239 0.000 1.097 55 V CB -0.674 31.319 31.823 0.283 0.000 0.863 55 V HN 0.643 nan 8.190 nan 0.000 0.438 56 Y N 0.426 120.826 120.300 0.167 0.000 2.565 56 Y HA 0.668 5.218 4.550 -0.001 0.000 0.330 56 Y C -1.254 174.738 175.900 0.154 0.000 1.150 56 Y CA -1.069 57.125 58.100 0.157 0.000 1.055 56 Y CB 1.901 40.498 38.460 0.228 0.000 1.337 56 Y HN 0.223 nan 8.280 nan 0.000 0.457 57 N N 3.400 122.028 118.700 -0.121 0.000 2.431 57 N HA 0.519 5.258 4.740 -0.001 0.000 0.275 57 N C -2.052 173.394 175.510 -0.107 0.000 1.091 57 N CA -0.430 52.625 53.050 0.008 0.000 0.922 57 N CB 1.515 40.041 38.487 0.066 0.000 1.666 57 N HN 0.558 nan 8.380 nan 0.000 0.484 58 I N 4.225 124.782 120.570 -0.021 0.000 2.595 58 I HA 0.309 4.478 4.170 -0.001 0.000 0.275 58 I C -1.745 174.301 176.117 -0.117 0.000 1.092 58 I CA -1.871 59.373 61.300 -0.093 0.000 1.145 58 I CB 1.770 39.722 38.000 -0.079 0.000 1.276 58 I HN 0.362 nan 8.210 nan 0.000 0.497 59 P HA -0.186 nan 4.420 nan 0.000 0.216 59 P C 1.110 178.234 177.300 -0.294 0.000 1.153 59 P CA 1.492 64.551 63.100 -0.068 0.000 0.858 59 P CB 0.326 32.015 31.700 -0.018 0.000 0.789 60 E N -0.995 119.022 120.200 -0.305 0.000 2.265 60 E HA -0.097 4.253 4.350 -0.001 0.000 0.196 60 E C 1.553 177.880 176.600 -0.455 0.000 0.996 60 E CA 0.886 57.054 56.400 -0.385 0.000 0.832 60 E CB -0.614 28.765 29.700 -0.535 0.000 0.756 60 E HN 0.299 nan 8.360 nan 0.000 0.491 61 L N -1.236 119.733 121.223 -0.424 0.000 2.693 61 L HA 0.249 4.588 4.340 -0.001 0.000 0.235 61 L C -0.360 176.301 176.870 -0.349 0.000 1.127 61 L CA -0.146 54.501 54.840 -0.321 0.000 0.914 61 L CB -0.264 41.664 42.059 -0.219 0.000 1.193 61 L HN 0.211 nan 8.230 nan 0.000 0.502 62 H N -0.490 118.308 119.070 -0.453 0.000 2.770 62 H HA -0.110 4.446 4.556 -0.000 0.000 0.309 62 H C -0.369 174.204 175.328 -1.258 0.000 1.206 62 H CA 0.425 55.821 56.048 -1.088 0.000 1.147 62 H CB -1.384 27.925 29.762 -0.755 0.000 1.422 62 H HN 0.249 nan 8.280 nan 0.000 0.420 63 V N -2.646 116.915 119.914 -0.587 0.000 2.789 63 V HA 0.996 5.116 4.120 -0.001 0.000 0.311 63 V C -0.129 176.008 176.094 0.071 0.000 1.073 63 V CA -0.259 61.911 62.300 -0.217 0.000 0.921 63 V CB 2.497 34.275 31.823 -0.075 0.000 1.009 63 V HN 0.492 nan 8.190 nan 0.000 0.426 64 A N 3.222 126.151 122.820 0.183 0.000 2.566 64 A HA 0.848 5.167 4.320 -0.001 0.000 0.292 64 A C -1.028 176.718 177.584 0.269 0.000 1.112 64 A CA -0.776 51.417 52.037 0.259 0.000 0.707 64 A CB 2.230 21.397 19.000 0.278 0.000 1.302 64 A HN 1.031 nan 8.150 nan 0.000 0.409 65 Q N 0.641 120.629 119.800 0.313 0.000 2.333 65 Q HA 0.732 5.071 4.340 -0.001 0.000 0.267 65 Q C -1.648 174.524 176.000 0.286 0.000 1.012 65 Q CA -0.423 55.560 55.803 0.300 0.000 0.824 65 Q CB 1.212 30.148 28.738 0.329 0.000 1.290 65 Q HN 0.669 nan 8.270 nan 0.000 0.449 66 I N 2.860 123.584 120.570 0.257 0.000 2.545 66 I HA 0.391 4.561 4.170 -0.001 0.000 0.292 66 I C -0.684 175.506 176.117 0.123 0.000 1.040 66 I CA -0.895 60.518 61.300 0.188 0.000 1.068 66 I CB 2.233 40.350 38.000 0.195 0.000 1.251 66 I HN 0.426 nan 8.210 nan 0.000 0.424 67 K N 8.165 128.553 120.400 -0.019 0.000 2.253 67 K HA 0.718 5.037 4.320 -0.001 0.000 0.277 67 K C -0.963 175.629 176.600 -0.014 0.000 1.053 67 K CA -0.371 55.810 56.287 -0.175 0.000 0.892 67 K CB 0.830 33.083 32.500 -0.411 0.000 1.102 67 K HN 0.684 nan 8.250 nan 0.000 0.469 68 M N 0.406 120.078 119.600 0.120 0.000 2.682 68 M HA 0.296 4.776 4.480 -0.001 0.000 0.272 68 M C -0.401 176.053 176.300 0.256 0.000 1.232 68 M CA -1.046 54.347 55.300 0.155 0.000 0.849 68 M CB 1.400 34.075 32.600 0.124 0.000 1.695 68 M HN 0.454 nan 8.290 nan 0.000 0.481 69 T N -1.689 113.009 114.554 0.240 0.000 2.802 69 T HA 0.223 4.572 4.350 -0.001 0.000 0.305 69 T C 0.711 175.533 174.700 0.203 0.000 1.053 69 T CA -0.241 61.983 62.100 0.207 0.000 1.058 69 T CB 1.300 70.255 68.868 0.144 0.000 0.988 69 T HN 0.933 nan 8.240 nan 0.000 0.539 70 K N 0.051 120.563 120.400 0.187 0.000 2.211 70 K HA -0.066 4.253 4.320 -0.001 0.000 0.203 70 K C 2.141 178.741 176.600 0.000 0.000 1.050 70 K CA 0.855 57.245 56.287 0.171 0.000 0.945 70 K CB -0.145 32.462 32.500 0.178 0.000 0.732 70 K HN 0.550 nan 8.250 nan 0.000 0.451 71 M N -0.287 119.281 119.600 -0.053 0.000 2.132 71 M HA -0.133 4.347 4.480 -0.001 0.000 0.263 71 M C 1.744 177.945 176.300 -0.165 0.000 1.065 71 M CA 1.779 56.988 55.300 -0.152 0.000 1.122 71 M CB -1.056 31.405 32.600 -0.231 0.000 1.365 71 M HN 0.278 nan 8.290 nan 0.000 0.411 72 H N -0.188 118.875 119.070 -0.011 0.000 2.428 72 H HA 0.104 4.660 4.556 -0.001 0.000 0.296 72 H C 2.126 177.433 175.328 -0.035 0.000 1.062 72 H CA 1.178 57.219 56.048 -0.012 0.000 1.350 72 H CB 0.056 29.812 29.762 -0.009 0.000 1.403 72 H HN 0.430 nan 8.280 nan 0.000 0.533 73 A N 1.026 123.844 122.820 -0.004 0.000 1.902 73 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 73 A C 1.960 179.599 177.584 0.092 0.000 1.181 73 A CA 2.062 54.021 52.037 -0.129 0.000 0.623 73 A CB -0.562 18.041 19.000 -0.661 0.000 0.818 73 A HN 0.467 nan 8.150 nan 0.000 0.443 74 N N -0.099 118.583 118.700 -0.030 0.000 2.188 74 N HA 0.010 4.749 4.740 -0.001 0.000 0.184 74 N C 1.853 177.367 175.510 0.007 0.000 1.018 74 N CA 1.195 54.169 53.050 -0.127 0.000 0.858 74 N CB -0.247 38.068 38.487 -0.287 0.000 0.989 74 N HN 0.481 nan 8.380 nan 0.000 0.426 75 A N 0.580 123.427 122.820 0.044 0.000 1.930 75 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 75 A C 2.047 179.777 177.584 0.243 0.000 1.175 75 A CA 0.846 52.952 52.037 0.115 0.000 0.627 75 A CB -0.624 18.460 19.000 0.140 0.000 0.815 75 A HN 0.259 nan 8.150 nan 0.000 0.443 76 L N -0.168 121.192 121.223 0.228 0.000 2.131 76 L HA -0.039 4.300 4.340 -0.001 0.000 0.210 76 L C 2.531 179.580 176.870 0.298 0.000 1.092 76 L CA 1.940 56.937 54.840 0.262 0.000 0.759 76 L CB -0.587 41.549 42.059 0.128 0.000 0.903 76 L HN 0.329 nan 8.230 nan 0.000 0.435 77 A N -0.808 122.159 122.820 0.245 0.000 2.121 77 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 77 A C 1.758 179.440 177.584 0.164 0.000 1.154 77 A CA 1.391 53.569 52.037 0.234 0.000 0.679 77 A CB -0.678 18.517 19.000 0.325 0.000 0.795 77 A HN 0.598 nan 8.150 nan 0.000 0.458 78 N N -1.183 117.594 118.700 0.128 0.000 2.398 78 N HA 0.025 4.764 4.740 -0.001 0.000 0.188 78 N C -0.700 174.736 175.510 -0.124 0.000 1.122 78 N CA 0.347 53.387 53.050 -0.017 0.000 0.866 78 N CB -0.209 38.219 38.487 -0.099 0.000 0.970 78 N HN 0.570 nan 8.380 nan 0.000 0.462 79 Y N 1.511 121.835 120.300 0.040 0.000 2.636 79 Y HA 0.144 4.694 4.550 -0.000 0.000 0.334 79 Y C 1.298 177.217 175.900 0.032 0.000 1.286 79 Y CA -0.449 57.671 58.100 0.033 0.000 1.688 79 Y CB 0.468 38.950 38.460 0.037 0.000 1.662 79 Y HN -0.249 nan 8.280 nan 0.000 0.465 80 K N 0.426 120.862 120.400 0.060 0.000 2.209 80 K HA -0.125 4.195 4.320 -0.001 0.000 0.204 80 K C 0.916 177.543 176.600 0.045 0.000 1.048 80 K CA 0.792 57.101 56.287 0.038 0.000 0.940 80 K CB 0.030 32.529 32.500 -0.001 0.000 0.729 80 K HN 0.574 nan 8.250 nan 0.000 0.451 81 N N 1.080 119.822 118.700 0.069 0.000 2.457 81 N HA -0.081 4.659 4.740 -0.001 0.000 0.180 81 N C 0.600 176.158 175.510 0.080 0.000 1.050 81 N CA 0.933 54.020 53.050 0.062 0.000 0.906 81 N CB 0.164 38.691 38.487 0.067 0.000 0.968 81 N HN 0.243 nan 8.380 nan 0.000 0.445 82 D N -0.634 119.842 120.400 0.127 0.000 2.482 82 D HA 0.164 4.804 4.640 -0.001 0.000 0.251 82 D C 0.181 176.586 176.300 0.176 0.000 1.073 82 D CA 0.099 54.190 54.000 0.152 0.000 0.892 82 D CB 1.303 42.204 40.800 0.169 0.000 1.202 82 D HN 0.031 nan 8.370 nan 0.000 0.496 83 I N 1.674 122.338 120.570 0.158 0.000 2.378 83 I HA 0.225 4.394 4.170 -0.001 0.000 0.291 83 I C 1.227 177.357 176.117 0.022 0.000 0.992 83 I CA -0.332 61.055 61.300 0.144 0.000 1.154 83 I CB 2.316 40.428 38.000 0.188 0.000 1.315 83 I HN -0.180 nan 8.210 nan 0.000 0.448 84 K N 4.962 125.326 120.400 -0.059 0.000 2.078 84 K HA 0.094 4.413 4.320 -0.001 0.000 0.203 84 K C -0.565 175.720 176.600 -0.525 0.000 1.043 84 K CA 1.088 57.181 56.287 -0.323 0.000 0.960 84 K CB 0.467 32.772 32.500 -0.326 0.000 0.761 84 K HN 0.445 nan 8.250 nan 0.000 0.448 85 Y N -0.613 119.727 120.300 0.067 0.000 2.562 85 Y HA 0.494 5.044 4.550 -0.001 0.000 0.345 85 Y C -0.767 175.153 175.900 0.033 0.000 1.045 85 Y CA -1.081 57.049 58.100 0.050 0.000 1.028 85 Y CB 1.764 40.243 38.460 0.033 0.000 1.297 85 Y HN -0.143 nan 8.280 nan 0.000 0.463 86 I N 3.226 123.891 120.570 0.158 0.000 2.607 86 I HA 0.405 4.575 4.170 -0.001 0.000 0.290 86 I C -1.422 174.570 176.117 -0.210 0.000 1.129 86 I CA -0.763 60.531 61.300 -0.010 0.000 1.042 86 I CB 2.280 40.230 38.000 -0.083 0.000 1.242 86 I HN 0.762 nan 8.210 nan 0.000 0.421 87 N N 4.283 122.918 118.700 -0.108 0.000 2.396 87 N HA 0.622 5.362 4.740 -0.001 0.000 0.275 87 N C -1.057 174.469 175.510 0.027 0.000 1.218 87 N CA -0.771 52.194 53.050 -0.142 0.000 0.812 87 N CB 2.301 40.732 38.487 -0.093 0.000 1.592 87 N HN 0.543 nan 8.380 nan 0.000 0.480 88 A N 0.976 123.788 122.820 -0.015 0.000 2.477 88 A HA 0.322 4.642 4.320 -0.001 0.000 0.246 88 A C 0.348 177.860 177.584 -0.120 0.000 1.078 88 A CA 0.127 52.045 52.037 -0.198 0.000 0.770 88 A CB -0.342 18.546 19.000 -0.187 0.000 1.011 88 A HN 0.613 nan 8.150 nan 0.000 0.494 89 T N 2.254 116.727 114.554 -0.136 0.000 2.870 89 T HA 0.376 4.726 4.350 -0.001 0.000 0.300 89 T C 0.102 174.739 174.700 -0.105 0.000 0.989 89 T CA 0.042 62.084 62.100 -0.097 0.000 1.139 89 T CB -0.018 68.787 68.868 -0.104 0.000 0.920 89 T HN 0.684 nan 8.240 nan 0.000 0.537 90 C N 1.653 120.907 119.300 -0.077 0.000 2.822 90 C HA 0.552 5.011 4.460 -0.001 0.000 0.341 90 C C 0.829 175.804 174.990 -0.026 0.000 1.301 90 C CA -0.857 58.133 59.018 -0.047 0.000 1.706 90 C CB 1.932 29.657 27.740 -0.026 0.000 2.178 90 C HN 0.816 nan 8.230 nan 0.000 0.481 91 S N 0.939 116.645 115.700 0.010 0.000 3.729 91 S HA 0.110 4.579 4.470 -0.001 0.000 0.235 91 S C 1.075 175.673 174.600 -0.002 0.000 1.367 91 S CA 0.069 58.283 58.200 0.024 0.000 0.907 91 S CB 0.303 63.537 63.200 0.057 0.000 1.471 91 S HN 0.919 nan 8.310 nan 0.000 0.476 92 T N 0.688 115.229 114.554 -0.021 0.000 2.978 92 T HA -0.008 4.342 4.350 -0.001 0.000 0.262 92 T C 1.248 175.947 174.700 -0.002 0.000 1.063 92 T CA 0.550 62.646 62.100 -0.007 0.000 1.140 92 T CB -0.267 68.589 68.868 -0.021 0.000 0.886 92 T HN 0.578 nan 8.240 nan 0.000 0.470 101 D N 5.295 125.581 120.400 -0.190 0.000 2.428 101 D HA 0.339 4.978 4.640 -0.001 0.000 0.221 101 D C 0.848 177.041 176.300 -0.179 0.000 1.123 101 D CA -0.104 53.810 54.000 -0.144 0.000 0.869 101 D CB 0.983 41.735 40.800 -0.081 0.000 1.032 101 D HN 0.386 nan 8.370 nan 0.000 0.506 102 R N 1.227 121.610 120.500 -0.196 0.000 2.265 102 R HA 0.096 4.436 4.340 -0.001 0.000 0.194 102 R C 1.333 177.663 176.300 0.050 0.000 0.931 102 R CA 0.915 56.916 56.100 -0.166 0.000 1.032 102 R CB 0.560 30.671 30.300 -0.315 0.000 0.980 102 R HN 0.481 nan 8.270 nan 0.000 0.497 103 T N -2.919 111.643 114.554 0.014 0.000 3.004 103 T HA 0.103 4.453 4.350 -0.001 0.000 0.266 103 T C 0.827 175.539 174.700 0.020 0.000 0.986 103 T CA -0.193 61.931 62.100 0.039 0.000 0.902 103 T CB 0.287 69.174 68.868 0.032 0.000 1.118 103 T HN 0.063 nan 8.240 nan 0.000 0.522 104 S N 1.870 117.573 115.700 0.004 0.000 2.587 104 S HA 0.173 4.643 4.470 -0.001 0.000 0.260 104 S C 1.071 175.674 174.600 0.004 0.000 1.353 104 S CA -0.436 57.765 58.200 0.001 0.000 0.995 104 S CB 0.266 63.462 63.200 -0.007 0.000 0.912 104 S HN 0.192 nan 8.310 nan 0.000 0.568 105 N N 1.144 119.844 118.700 0.001 0.000 2.443 105 N HA -0.047 4.693 4.740 -0.001 0.000 0.184 105 N C 1.186 176.694 175.510 -0.002 0.000 1.037 105 N CA 0.774 53.824 53.050 0.000 0.000 0.896 105 N CB -0.306 38.181 38.487 -0.001 0.000 0.959 105 N HN 0.632 nan 8.380 nan 0.000 0.442 106 E N 0.073 120.272 120.200 -0.002 0.000 2.385 106 E HA 0.037 4.387 4.350 -0.001 0.000 0.194 106 E C 0.318 176.910 176.600 -0.013 0.000 1.013 106 E CA 0.006 56.404 56.400 -0.003 0.000 0.866 106 E CB -0.002 29.700 29.700 0.003 0.000 0.832 106 E HN 0.049 nan 8.360 nan 0.000 0.500 107 S N 0.477 116.173 115.700 -0.007 0.000 2.549 107 S HA 0.152 4.622 4.470 -0.001 0.000 0.279 107 S C 0.982 175.574 174.600 -0.013 0.000 1.321 107 S CA -0.292 57.907 58.200 -0.001 0.000 1.054 107 S CB 0.376 63.596 63.200 0.032 0.000 0.899 107 S HN 0.120 nan 8.310 nan 0.000 0.497 108 L N 5.097 126.291 121.223 -0.048 0.000 2.640 108 L HA 0.226 4.566 4.340 -0.001 0.000 0.230 108 L C 1.537 178.386 176.870 -0.035 0.000 1.123 108 L CA -0.002 54.781 54.840 -0.096 0.000 0.900 108 L CB -0.314 41.584 42.059 -0.267 0.000 1.146 108 L HN 0.731 nan 8.230 nan 0.000 0.484 109 F N 1.873 121.766 119.950 -0.095 0.000 2.154 109 F HA -0.299 4.228 4.527 -0.001 0.000 0.301 109 F C 2.649 178.436 175.800 -0.021 0.000 1.087 109 F CA 1.800 59.761 58.000 -0.065 0.000 1.274 109 F CB -0.077 38.883 39.000 -0.066 0.000 1.009 109 F HN 0.181 nan 8.300 nan 0.000 0.485 110 S N -0.130 115.506 115.700 -0.107 0.000 2.507 110 S HA -0.122 4.347 4.470 -0.001 0.000 0.235 110 S C 1.871 176.392 174.600 -0.132 0.000 0.988 110 S CA 0.714 58.821 58.200 -0.155 0.000 0.944 110 S CB -0.614 62.573 63.200 -0.022 0.000 0.762 110 S HN 0.550 nan 8.310 nan 0.000 0.526 111 R N 0.747 121.186 120.500 -0.102 0.000 2.280 111 R HA 0.195 4.535 4.340 -0.001 0.000 0.195 111 R C 0.528 176.816 176.300 -0.020 0.000 0.935 111 R CA 0.260 56.358 56.100 -0.004 0.000 1.033 111 R CB -0.030 30.294 30.300 0.040 0.000 0.964 111 R HN 0.554 nan 8.270 nan 0.000 0.489 112 Q N 1.671 121.345 119.800 -0.209 0.000 2.837 112 Q HA -0.030 4.310 4.340 -0.001 0.000 0.235 112 Q C 0.543 176.360 176.000 -0.305 0.000 1.348 112 Q CA -0.257 55.363 55.803 -0.304 0.000 0.990 112 Q CB 0.040 28.585 28.738 -0.322 0.000 1.570 112 Q HN 0.491 nan 8.270 nan 0.000 0.575 113 W N 2.808 124.055 121.300 -0.088 0.000 2.342 113 W HA -0.229 4.431 4.660 -0.001 0.000 0.297 113 W C 0.778 177.271 176.519 -0.044 0.000 1.213 113 W CA 1.482 58.786 57.345 -0.068 0.000 1.251 113 W CB -0.573 28.883 29.460 -0.006 0.000 1.136 113 W HN 0.459 nan 8.180 nan 0.000 0.526 114 D N 1.091 121.039 120.400 -0.753 0.000 2.144 114 D HA -0.243 4.397 4.640 -0.001 0.000 0.200 114 D C 1.943 178.114 176.300 -0.215 0.000 0.978 114 D CA 1.485 55.098 54.000 -0.644 0.000 0.833 114 D CB -0.842 39.290 40.800 -1.113 0.000 0.961 114 D HN 0.164 nan 8.370 nan 0.000 0.470 115 M N 0.874 120.353 119.600 -0.202 0.000 2.236 115 M HA 0.020 4.500 4.480 -0.001 0.000 0.266 115 M C 1.663 178.004 176.300 0.069 0.000 1.070 115 M CA 0.928 56.227 55.300 -0.003 0.000 1.137 115 M CB -0.411 32.243 32.600 0.091 0.000 1.378 115 M HN -0.064 nan 8.290 nan 0.000 0.426 116 N N -0.278 118.372 118.700 -0.084 0.000 2.166 116 N HA -0.191 4.549 4.740 -0.001 0.000 0.186 116 N C 1.654 177.205 175.510 0.068 0.000 1.019 116 N CA 1.128 54.171 53.050 -0.011 0.000 0.856 116 N CB -0.127 38.284 38.487 -0.127 0.000 0.993 116 N HN 0.208 nan 8.380 nan 0.000 0.426 117 K N 2.150 122.600 120.400 0.083 0.000 2.063 117 K HA -0.076 4.243 4.320 -0.001 0.000 0.208 117 K C 1.929 178.577 176.600 0.079 0.000 1.048 117 K CA 0.958 57.308 56.287 0.105 0.000 0.928 117 K CB -0.321 32.286 32.500 0.179 0.000 0.713 117 K HN 0.382 nan 8.250 nan 0.000 0.442 118 I N -2.173 118.441 120.570 0.074 0.000 3.728 118 I HA 0.112 4.281 4.170 -0.001 0.000 0.307 118 I C 0.666 176.820 176.117 0.061 0.000 1.276 118 I CA 0.981 62.320 61.300 0.066 0.000 1.285 118 I CB -0.074 37.958 38.000 0.054 0.000 1.038 118 I HN 0.079 nan 8.210 nan 0.000 0.445 119 T N -3.140 111.452 114.554 0.065 0.000 3.182 119 T HA 0.291 4.641 4.350 -0.001 0.000 0.277 119 T C 0.371 175.097 174.700 0.043 0.000 1.013 119 T CA -0.448 61.674 62.100 0.036 0.000 0.900 119 T CB -0.513 68.339 68.868 -0.026 0.000 1.098 119 T HN 0.323 nan 8.240 nan 0.000 0.543 120 N N 3.164 121.859 118.700 -0.008 0.000 2.725 120 N HA -0.174 4.566 4.740 -0.001 0.000 0.251 120 N C -0.482 175.010 175.510 -0.030 0.000 1.031 120 N CA 0.875 53.844 53.050 -0.134 0.000 0.720 120 N CB -1.807 36.357 38.487 -0.539 0.000 0.930 120 N HN 0.578 nan 8.380 nan 0.000 0.543 121 N N -1.815 116.931 118.700 0.076 0.000 2.754 121 N HA -0.205 4.535 4.740 -0.001 0.000 0.248 121 N C 1.068 176.780 175.510 0.337 0.000 1.093 121 N CA 2.101 55.249 53.050 0.163 0.000 0.699 121 N CB -1.410 37.127 38.487 0.083 0.000 1.016 121 N HN 0.991 nan 8.380 nan 0.000 0.552 122 G N -1.713 107.336 108.800 0.416 0.000 2.195 122 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.246 122 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.246 122 G C 1.116 176.139 174.900 0.205 0.000 0.984 122 G CA 1.027 46.367 45.100 0.400 0.000 0.633 122 G HN 1.083 nan 8.290 nan 0.000 0.525 123 A N 0.973 123.867 122.820 0.124 0.000 2.019 123 A HA 0.197 4.516 4.320 -0.001 0.000 0.219 123 A C 2.653 180.350 177.584 0.188 0.000 1.164 123 A CA 2.710 54.818 52.037 0.119 0.000 0.644 123 A CB -0.716 18.298 19.000 0.023 0.000 0.805 123 A HN 1.758 nan 8.150 nan 0.000 0.449 124 S N -1.434 114.357 115.700 0.151 0.000 2.447 124 S HA -0.153 4.317 4.470 -0.001 0.000 0.233 124 S C 1.605 176.135 174.600 -0.117 0.000 1.006 124 S CA 1.095 59.333 58.200 0.062 0.000 0.957 124 S CB -0.821 62.373 63.200 -0.010 0.000 0.773 124 S HN 0.562 nan 8.310 nan 0.000 0.507 125 Y N 2.203 122.516 120.300 0.022 0.000 2.574 125 Y HA 0.078 4.627 4.550 -0.001 0.000 0.294 125 Y C 1.702 177.580 175.900 -0.036 0.000 1.142 125 Y CA 0.534 58.609 58.100 -0.041 0.000 1.314 125 Y CB -0.367 38.020 38.460 -0.121 0.000 0.991 125 Y HN 0.331 nan 8.280 nan 0.000 0.555 126 D N -0.611 119.849 120.400 0.101 0.000 2.340 126 D HA -0.052 4.587 4.640 -0.001 0.000 0.220 126 D C 0.385 176.693 176.300 0.014 0.000 1.039 126 D CA 0.661 54.694 54.000 0.055 0.000 0.866 126 D CB 0.085 40.920 40.800 0.059 0.000 0.913 126 D HN 0.428 nan 8.370 nan 0.000 0.523 127 D N 0.316 120.711 120.400 -0.009 0.000 2.462 127 D HA 0.117 4.756 4.640 -0.001 0.000 0.221 127 D C 0.802 177.051 176.300 -0.085 0.000 1.173 127 D CA -0.148 53.813 54.000 -0.064 0.000 0.831 127 D CB 1.114 41.846 40.800 -0.114 0.000 1.001 127 D HN 0.162 nan 8.370 nan 0.000 0.499 128 L N 1.677 122.871 121.223 -0.048 0.000 2.467 128 L HA 0.166 4.505 4.340 -0.001 0.000 0.270 128 L C -1.749 175.070 176.870 -0.084 0.000 1.205 128 L CA -1.344 53.465 54.840 -0.052 0.000 0.828 128 L CB -0.210 41.853 42.059 0.006 0.000 1.101 128 L HN -0.245 nan 8.230 nan 0.000 0.479 129 P HA 0.028 nan 4.420 nan 0.000 0.268 129 P C -0.135 177.106 177.300 -0.097 0.000 1.208 129 P CA -0.293 62.741 63.100 -0.111 0.000 0.777 129 P CB 0.652 32.293 31.700 -0.098 0.000 0.875 130 K N 0.347 120.670 120.400 -0.128 0.000 2.155 130 K HA -0.034 4.286 4.320 -0.001 0.000 0.203 130 K C 0.438 176.785 176.600 -0.421 0.000 1.052 130 K CA 1.321 57.446 56.287 -0.269 0.000 0.948 130 K CB -0.057 32.251 32.500 -0.321 0.000 0.728 130 K HN 0.532 nan 8.250 nan 0.000 0.448 131 H N -0.991 118.082 119.070 0.006 0.000 2.589 131 H HA 0.468 5.024 4.556 -0.001 0.000 0.335 131 H C -1.125 174.209 175.328 0.010 0.000 1.019 131 H CA -0.674 55.381 56.048 0.013 0.000 1.213 131 H CB 1.754 31.530 29.762 0.024 0.000 1.472 131 H HN 0.003 nan 8.280 nan 0.000 0.508 132 A N 3.508 126.394 122.820 0.110 0.000 3.079 132 A HA 0.146 4.466 4.320 -0.001 0.000 0.315 132 A C 0.578 178.204 177.584 0.070 0.000 1.334 132 A CA -0.642 51.437 52.037 0.070 0.000 1.048 132 A CB -0.295 18.734 19.000 0.050 0.000 1.156 132 A HN 0.595 nan 8.150 nan 0.000 0.523 133 N N 0.221 118.965 118.700 0.072 0.000 2.416 133 N HA -0.023 4.717 4.740 -0.001 0.000 0.177 133 N C 0.373 175.907 175.510 0.041 0.000 1.036 133 N CA 0.634 53.715 53.050 0.051 0.000 0.901 133 N CB 0.006 38.519 38.487 0.044 0.000 0.976 133 N HN 0.476 nan 8.380 nan 0.000 0.444 134 T N 2.018 116.599 114.554 0.044 0.000 2.888 134 T HA 0.099 4.448 4.350 -0.001 0.000 0.301 134 T C 0.414 175.144 174.700 0.050 0.000 1.001 134 T CA 0.260 62.386 62.100 0.042 0.000 1.147 134 T CB 0.572 69.465 68.868 0.041 0.000 0.931 134 T HN -0.123 nan 8.240 nan 0.000 0.541 135 K N 3.116 123.545 120.400 0.049 0.000 2.211 135 K HA 0.472 4.792 4.320 -0.001 0.000 0.275 135 K C -0.255 176.398 176.600 0.089 0.000 1.024 135 K CA -0.289 56.035 56.287 0.062 0.000 0.887 135 K CB 0.754 33.283 32.500 0.048 0.000 1.084 135 K HN 0.484 nan 8.250 nan 0.000 0.463 136 I N 2.676 123.321 120.570 0.124 0.000 2.315 136 I HA 0.349 4.519 4.170 -0.001 0.000 0.291 136 I C 0.036 176.274 176.117 0.202 0.000 1.006 136 I CA -0.844 60.543 61.300 0.144 0.000 1.265 136 I CB 1.624 39.710 38.000 0.144 0.000 1.387 136 I HN 0.546 nan 8.210 nan 0.000 0.475 137 A N 8.025 130.966 122.820 0.201 0.000 2.301 137 A HA 0.800 5.120 4.320 -0.001 0.000 0.312 137 A C -0.464 177.283 177.584 0.272 0.000 1.182 137 A CA -0.413 51.807 52.037 0.304 0.000 0.826 137 A CB 0.455 19.620 19.000 0.275 0.000 1.134 137 A HN 0.699 nan 8.150 nan 0.000 0.501 138 I N 2.882 123.660 120.570 0.346 0.000 2.418 138 I HA 0.322 4.491 4.170 -0.001 0.000 0.287 138 I C -0.782 175.529 176.117 0.323 0.000 1.008 138 I CA -0.187 61.274 61.300 0.269 0.000 1.104 138 I CB 1.773 39.908 38.000 0.225 0.000 1.264 138 I HN 0.490 nan 8.210 nan 0.000 0.438 139 I N 6.025 126.749 120.570 0.256 0.000 2.306 139 I HA 0.374 4.544 4.170 -0.001 0.000 0.288 139 I C -0.215 176.065 176.117 0.272 0.000 1.036 139 I CA 0.218 61.676 61.300 0.264 0.000 1.221 139 I CB 0.630 38.735 38.000 0.174 0.000 1.385 139 I HN 0.659 nan 8.210 nan 0.000 0.472 140 D N 2.253 122.845 120.400 0.320 0.000 3.650 140 D HA 0.079 4.718 4.640 -0.001 0.000 0.341 140 D C 0.821 177.390 176.300 0.448 0.000 1.479 140 D CA 0.027 54.253 54.000 0.376 0.000 0.963 140 D CB 1.357 42.333 40.800 0.292 0.000 1.449 140 D HN 0.410 nan 8.370 nan 0.000 0.601 141 T N -1.305 113.452 114.554 0.338 0.000 3.113 141 T HA 0.463 4.813 4.350 -0.001 0.000 0.256 141 T C 0.991 175.828 174.700 0.228 0.000 1.131 141 T CA 1.226 63.498 62.100 0.286 0.000 1.074 141 T CB 0.139 69.011 68.868 0.007 0.000 0.944 141 T HN 0.812 nan 8.240 nan 0.000 0.516 142 G N -0.305 108.621 108.800 0.210 0.000 2.353 142 G HA2 0.289 4.249 3.960 -0.001 0.000 0.615 142 G HA3 0.289 4.249 3.960 -0.001 0.000 0.615 142 G C -1.465 173.527 174.900 0.153 0.000 1.280 142 G CA -0.431 44.773 45.100 0.174 0.000 1.000 142 G HN 0.985 nan 8.290 nan 0.000 0.516 143 V N 0.322 120.317 119.914 0.134 0.000 3.087 143 V HA 0.776 4.895 4.120 -0.001 0.000 0.306 143 V C 0.043 176.146 176.094 0.014 0.000 1.187 143 V CA -0.258 62.109 62.300 0.112 0.000 0.999 143 V CB 2.000 33.991 31.823 0.281 0.000 1.049 143 V HN 1.341 nan 8.190 nan 0.000 0.431 144 M N 6.194 125.796 119.600 0.003 0.000 2.557 144 M HA 0.270 4.750 4.480 -0.001 0.000 0.328 144 M C 1.320 177.566 176.300 -0.090 0.000 1.423 144 M CA -0.144 55.137 55.300 -0.032 0.000 1.418 144 M CB 0.084 32.699 32.600 0.024 0.000 1.381 144 M HN 0.814 nan 8.290 nan 0.000 0.467 145 K N 2.150 122.368 120.400 -0.303 0.000 2.280 145 K HA -0.123 4.196 4.320 -0.001 0.000 0.202 145 K C 0.211 176.635 176.600 -0.292 0.000 1.047 145 K CA 1.269 57.180 56.287 -0.627 0.000 0.942 145 K CB -0.113 31.551 32.500 -1.394 0.000 0.739 145 K HN 0.563 nan 8.250 nan 0.000 0.457 146 N N 0.908 119.512 118.700 -0.159 0.000 2.268 146 N HA -0.040 4.699 4.740 -0.001 0.000 0.204 146 N C -0.469 175.028 175.510 -0.022 0.000 1.124 146 N CA 0.031 53.033 53.050 -0.080 0.000 0.838 146 N CB -0.129 38.305 38.487 -0.087 0.000 0.994 146 N HN 0.305 nan 8.380 nan 0.000 0.489 147 H N 1.864 120.889 119.070 -0.075 0.000 2.964 147 H HA -0.016 4.540 4.556 -0.001 0.000 0.328 147 H C 0.352 175.664 175.328 -0.028 0.000 1.030 147 H CA 0.476 56.484 56.048 -0.066 0.000 1.445 147 H CB 1.005 30.725 29.762 -0.071 0.000 1.449 147 H HN 0.025 nan 8.280 nan 0.000 0.581 148 D N 3.342 123.731 120.400 -0.019 0.000 2.158 148 D HA -0.156 4.484 4.640 -0.001 0.000 0.197 148 D C 1.010 177.434 176.300 0.206 0.000 0.995 148 D CA 1.280 55.325 54.000 0.074 0.000 0.846 148 D CB 0.105 40.905 40.800 -0.001 0.000 0.941 148 D HN 0.624 nan 8.370 nan 0.000 0.456 149 D N -0.777 119.870 120.400 0.412 0.000 2.347 149 D HA 0.049 4.689 4.640 -0.001 0.000 0.213 149 D C 1.768 178.157 176.300 0.148 0.000 0.985 149 D CA 0.228 54.370 54.000 0.236 0.000 0.879 149 D CB 0.286 41.216 40.800 0.217 0.000 0.919 149 D HN 0.279 nan 8.370 nan 0.000 0.526 150 L N 0.038 121.372 121.223 0.185 0.000 2.749 150 L HA 0.146 4.486 4.340 -0.001 0.000 0.242 150 L C 2.136 179.180 176.870 0.291 0.000 1.103 150 L CA -0.067 54.911 54.840 0.229 0.000 0.906 150 L CB 0.177 42.359 42.059 0.206 0.000 1.228 150 L HN -0.070 nan 8.230 nan 0.000 0.517 151 K N 0.441 120.955 120.400 0.189 0.000 2.097 151 K HA -0.213 4.107 4.320 -0.001 0.000 0.206 151 K C 1.536 178.229 176.600 0.154 0.000 1.049 151 K CA 1.834 58.207 56.287 0.143 0.000 0.933 151 K CB -0.418 32.124 32.500 0.070 0.000 0.717 151 K HN 0.294 nan 8.250 nan 0.000 0.442 152 N N 0.641 119.421 118.700 0.133 0.000 2.331 152 N HA -0.084 4.655 4.740 -0.001 0.000 0.180 152 N C 0.870 176.444 175.510 0.107 0.000 1.019 152 N CA 0.756 53.866 53.050 0.100 0.000 0.881 152 N CB 0.052 38.584 38.487 0.074 0.000 0.972 152 N HN 0.287 nan 8.380 nan 0.000 0.435 153 N N -0.057 118.748 118.700 0.175 0.000 2.373 153 N HA -0.022 4.718 4.740 -0.001 0.000 0.181 153 N C -0.248 175.248 175.510 -0.024 0.000 1.082 153 N CA -0.076 53.080 53.050 0.177 0.000 0.885 153 N CB -0.136 38.549 38.487 0.330 0.000 0.977 153 N HN 0.191 nan 8.380 nan 0.000 0.462 154 F N 1.856 121.665 119.950 -0.235 0.000 2.578 154 F HA 0.037 4.564 4.527 -0.001 0.000 0.381 154 F C 0.856 176.399 175.800 -0.428 0.000 1.069 154 F CA -0.168 57.444 58.000 -0.647 0.000 1.231 154 F CB 0.572 39.385 39.000 -0.311 0.000 1.086 154 F HN -0.218 nan 8.300 nan 0.000 0.564 155 S N 3.742 118.666 115.700 -1.293 0.000 2.508 155 S HA 0.183 4.652 4.470 -0.001 0.000 0.284 155 S C 1.057 175.000 174.600 -1.095 0.000 1.192 155 S CA -0.166 57.513 58.200 -0.868 0.000 1.070 155 S CB 1.120 63.982 63.200 -0.564 0.000 1.004 155 S HN 0.847 nan 8.310 nan 0.000 0.493 156 T N 1.043 115.272 114.554 -0.541 0.000 3.163 156 T HA 0.032 4.382 4.350 -0.001 0.000 0.260 156 T C 0.466 175.017 174.700 -0.248 0.000 1.156 156 T CA 0.552 62.459 62.100 -0.321 0.000 1.072 156 T CB -0.302 68.477 68.868 -0.149 0.000 0.937 156 T HN 0.569 nan 8.240 nan 0.000 0.528 157 D N 1.575 121.805 120.400 -0.284 0.000 2.349 157 D HA 0.130 4.769 4.640 -0.001 0.000 0.224 157 D C 0.413 176.571 176.300 -0.238 0.000 1.029 157 D CA 0.128 54.030 54.000 -0.163 0.000 0.879 157 D CB -0.031 40.697 40.800 -0.120 0.000 0.906 157 D HN 0.362 nan 8.370 nan 0.000 0.528 158 S N 0.896 116.361 115.700 -0.391 0.000 2.558 158 S HA 0.119 4.589 4.470 -0.001 0.000 0.288 158 S C 0.533 174.993 174.600 -0.233 0.000 1.318 158 S CA 0.239 58.166 58.200 -0.455 0.000 1.056 158 S CB 1.031 64.012 63.200 -0.365 0.000 0.853 158 S HN 0.070 nan 8.310 nan 0.000 0.505 159 K N 1.607 121.802 120.400 -0.343 0.000 2.435 159 K HA 0.372 4.692 4.320 -0.001 0.000 0.251 159 K C -0.831 175.777 176.600 0.012 0.000 0.954 159 K CA -0.945 55.292 56.287 -0.083 0.000 0.820 159 K CB 1.205 33.720 32.500 0.025 0.000 1.292 159 K HN 0.439 nan 8.250 nan 0.000 0.436 160 N N 2.177 120.889 118.700 0.019 0.000 2.422 160 N HA 0.160 4.899 4.740 -0.001 0.000 0.266 160 N C -0.124 175.398 175.510 0.019 0.000 1.007 160 N CA -0.365 52.704 53.050 0.032 0.000 0.941 160 N CB 0.680 39.168 38.487 0.002 0.000 1.115 160 N HN 0.481 nan 8.380 nan 0.000 0.492 161 L N 2.838 124.084 121.223 0.037 0.000 2.640 161 L HA 0.282 4.622 4.340 -0.001 0.000 0.230 161 L C -0.093 176.649 176.870 -0.214 0.000 1.123 161 L CA 0.132 54.981 54.840 0.015 0.000 0.900 161 L CB -0.189 41.955 42.059 0.142 0.000 1.146 161 L HN 0.373 nan 8.230 nan 0.000 0.484 162 V N 3.645 123.371 119.914 -0.314 0.000 2.479 162 V HA 0.144 4.263 4.120 -0.001 0.000 0.281 162 V C -1.629 174.175 176.094 -0.484 0.000 1.031 162 V CA -0.920 60.965 62.300 -0.691 0.000 1.038 162 V CB 0.577 32.172 31.823 -0.380 0.000 0.981 162 V HN 0.132 nan 8.190 nan 0.000 0.478 163 P HA 0.179 nan 4.420 nan 0.000 0.276 163 P C -0.350 176.882 177.300 -0.113 0.000 1.261 163 P CA -0.775 62.207 63.100 -0.197 0.000 0.800 163 P CB 0.824 32.502 31.700 -0.037 0.000 1.066 164 L N 2.069 123.273 121.223 -0.032 0.000 2.601 164 L HA -0.007 4.332 4.340 -0.001 0.000 0.277 164 L C 0.798 177.684 176.870 0.028 0.000 1.219 164 L CA 1.138 55.977 54.840 -0.001 0.000 0.915 164 L CB -1.313 40.755 42.059 0.015 0.000 1.160 164 L HN 0.445 nan 8.230 nan 0.000 0.494 165 N N 2.488 121.209 118.700 0.034 0.000 2.948 165 N HA -0.179 4.560 4.740 -0.001 0.000 0.239 165 N C 0.775 176.338 175.510 0.090 0.000 0.954 165 N CA 1.186 54.275 53.050 0.065 0.000 0.941 165 N CB -1.838 36.698 38.487 0.082 0.000 1.101 165 N HN 1.330 nan 8.380 nan 0.000 0.579 166 G N 0.843 109.678 108.800 0.060 0.000 2.582 166 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.300 166 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.300 166 G C 0.031 175.143 174.900 0.354 0.000 1.300 166 G CA 0.396 45.577 45.100 0.135 0.000 0.959 166 G HN 0.459 nan 8.290 nan 0.000 0.548 167 F N 3.369 123.528 119.950 0.348 0.000 2.571 167 F HA 0.347 4.874 4.527 -0.001 0.000 0.390 167 F C 1.796 177.587 175.800 -0.014 0.000 1.043 167 F CA 0.704 58.822 58.000 0.197 0.000 1.164 167 F CB 0.175 39.210 39.000 0.059 0.000 1.049 167 F HN 0.537 nan 8.300 nan 0.000 0.552 168 R N 3.900 123.968 120.500 -0.719 0.000 3.610 168 R HA -0.224 4.116 4.340 -0.001 0.000 0.274 168 R C 1.161 177.354 176.300 -0.179 0.000 1.123 168 R CA 0.835 56.387 56.100 -0.913 0.000 0.747 168 R CB -2.554 27.150 30.300 -0.994 0.000 1.149 168 R HN 1.392 nan 8.270 nan 0.000 0.471 169 G N -1.080 107.735 108.800 0.025 0.000 2.180 169 G HA2 -0.417 3.542 3.960 -0.001 0.000 0.263 169 G HA3 -0.417 3.542 3.960 -0.001 0.000 0.263 169 G C 0.650 175.611 174.900 0.102 0.000 0.989 169 G CA 1.486 46.663 45.100 0.128 0.000 0.692 169 G HN 0.742 nan 8.290 nan 0.000 0.526 170 T N -1.877 112.733 114.554 0.093 0.000 3.235 170 T HA 0.436 4.786 4.350 -0.001 0.000 0.251 170 T C 0.498 175.268 174.700 0.117 0.000 1.060 170 T CA 0.653 62.816 62.100 0.105 0.000 0.949 170 T CB -0.050 68.888 68.868 0.118 0.000 1.020 170 T HN 0.826 nan 8.240 nan 0.000 0.564 171 E N 0.772 121.043 120.200 0.118 0.000 2.761 171 E HA 0.271 4.621 4.350 -0.001 0.000 0.266 171 E C -2.570 174.078 176.600 0.080 0.000 1.097 171 E CA -2.210 54.253 56.400 0.104 0.000 0.773 171 E CB 1.596 31.373 29.700 0.128 0.000 1.453 171 E HN 0.081 nan 8.360 nan 0.000 0.388 172 P HA -0.228 nan 4.420 nan 0.000 0.225 172 P C 1.072 178.398 177.300 0.044 0.000 1.148 172 P CA 1.078 64.209 63.100 0.053 0.000 0.779 172 P CB 0.277 32.006 31.700 0.047 0.000 0.780 173 E N 0.073 120.300 120.200 0.045 0.000 2.268 173 E HA -0.115 4.235 4.350 -0.001 0.000 0.195 173 E C 0.352 176.973 176.600 0.034 0.000 0.995 173 E CA 0.788 57.211 56.400 0.038 0.000 0.836 173 E CB -0.774 28.950 29.700 0.040 0.000 0.763 173 E HN 0.241 nan 8.360 nan 0.000 0.491 174 E N 1.897 122.119 120.200 0.038 0.000 2.104 174 E HA 0.040 4.390 4.350 -0.001 0.000 0.278 174 E C 0.698 177.304 176.600 0.010 0.000 1.127 174 E CA 0.324 56.736 56.400 0.021 0.000 0.897 174 E CB 1.168 30.878 29.700 0.016 0.000 1.043 174 E HN 0.326 nan 8.360 nan 0.000 0.410 175 T N -0.342 114.215 114.554 0.005 0.000 3.100 175 T HA 0.144 4.494 4.350 -0.001 0.000 0.253 175 T C 1.321 176.014 174.700 -0.011 0.000 1.118 175 T CA 0.385 62.487 62.100 0.003 0.000 1.058 175 T CB 0.138 69.011 68.868 0.007 0.000 0.953 175 T HN 0.566 nan 8.240 nan 0.000 0.515 176 G N 1.665 110.448 108.800 -0.028 0.000 2.148 176 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.254 176 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.254 176 G C -0.194 174.679 174.900 -0.045 0.000 0.981 176 G CA 0.095 45.167 45.100 -0.047 0.000 0.670 176 G HN 0.761 nan 8.290 nan 0.000 0.528 177 D N 0.331 120.714 120.400 -0.029 0.000 2.434 177 D HA 0.281 4.921 4.640 -0.001 0.000 0.252 177 D C 1.664 177.931 176.300 -0.055 0.000 1.185 177 D CA 0.327 54.311 54.000 -0.026 0.000 0.886 177 D CB 1.208 42.012 40.800 0.007 0.000 1.148 177 D HN 0.052 nan 8.370 nan 0.000 0.483 178 V N 4.820 124.659 119.914 -0.124 0.000 2.490 178 V HA -0.209 3.911 4.120 -0.001 0.000 0.250 178 V C 1.685 177.640 176.094 -0.233 0.000 1.061 178 V CA 1.448 63.618 62.300 -0.216 0.000 1.064 178 V CB -0.600 31.019 31.823 -0.341 0.000 0.670 178 V HN 0.668 nan 8.190 nan 0.000 0.461 179 H N -1.366 117.709 119.070 0.008 0.000 2.539 179 H HA 0.148 4.703 4.556 -0.001 0.000 0.269 179 H C 0.565 175.912 175.328 0.032 0.000 0.980 179 H CA 0.036 56.094 56.048 0.016 0.000 1.152 179 H CB 0.053 29.825 29.762 0.018 0.000 1.407 179 H HN 0.379 nan 8.280 nan 0.000 0.564 180 D N 2.070 122.534 120.400 0.107 0.000 2.416 180 D HA 0.015 4.654 4.640 -0.001 0.000 0.240 180 D C 1.062 177.409 176.300 0.078 0.000 1.250 180 D CA -0.175 53.873 54.000 0.080 0.000 0.967 180 D CB 0.367 41.197 40.800 0.049 0.000 1.059 180 D HN 0.106 nan 8.370 nan 0.000 0.512 181 V N 1.494 121.468 119.914 0.099 0.000 3.214 181 V HA 0.287 4.407 4.120 -0.001 0.000 0.330 181 V C 0.604 176.750 176.094 0.086 0.000 1.403 181 V CA -1.008 61.358 62.300 0.110 0.000 1.143 181 V CB -0.806 31.112 31.823 0.158 0.000 1.098 181 V HN 0.230 nan 8.190 nan 0.000 0.463 182 N N 2.479 121.209 118.700 0.049 0.000 2.407 182 N HA 0.022 4.761 4.740 -0.001 0.000 0.250 182 N C -0.413 175.127 175.510 0.051 0.000 1.236 182 N CA 0.449 53.513 53.050 0.024 0.000 0.879 182 N CB 0.762 39.254 38.487 0.008 0.000 1.088 182 N HN 0.521 nan 8.380 nan 0.000 0.450 183 D N 1.542 121.967 120.400 0.043 0.000 2.295 183 D HA 0.224 4.863 4.640 -0.001 0.000 0.248 183 D C 0.454 176.779 176.300 0.041 0.000 1.154 183 D CA -0.183 53.850 54.000 0.056 0.000 0.857 183 D CB 0.664 41.490 40.800 0.044 0.000 1.117 183 D HN 0.410 nan 8.370 nan 0.000 0.468 184 R N 2.419 122.951 120.500 0.052 0.000 2.128 184 R HA 0.171 4.511 4.340 -0.001 0.000 0.211 184 R C 1.724 178.037 176.300 0.022 0.000 1.067 184 R CA 0.861 56.985 56.100 0.040 0.000 1.010 184 R CB 0.202 30.536 30.300 0.056 0.000 0.922 184 R HN 0.352 nan 8.270 nan 0.000 0.457 185 K N -1.612 118.794 120.400 0.011 0.000 2.166 185 K HA 0.222 4.542 4.320 -0.001 0.000 0.201 185 K C 0.872 177.467 176.600 -0.009 0.000 1.052 185 K CA 1.011 57.284 56.287 -0.023 0.000 0.969 185 K CB 0.490 32.930 32.500 -0.101 0.000 0.761 185 K HN 0.343 nan 8.250 nan 0.000 0.459 186 G N 0.289 109.094 108.800 0.008 0.000 2.253 186 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.209 186 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.209 186 G C 0.804 175.712 174.900 0.013 0.000 0.997 186 G CA 0.346 45.452 45.100 0.010 0.000 0.640 186 G HN 0.415 nan 8.290 nan 0.000 0.496 187 H N 1.226 120.249 119.070 -0.079 0.000 2.321 187 H HA -0.066 4.489 4.556 -0.001 0.000 0.300 187 H C 2.748 178.046 175.328 -0.050 0.000 1.087 187 H CA 2.535 58.534 56.048 -0.082 0.000 1.319 187 H CB -0.497 29.177 29.762 -0.146 0.000 1.379 187 H HN 0.423 nan 8.280 nan 0.000 0.501 188 G N -0.507 108.316 108.800 0.038 0.000 2.442 188 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.219 188 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.219 188 G C 1.753 176.620 174.900 -0.054 0.000 1.141 188 G CA 1.262 46.379 45.100 0.029 0.000 0.763 188 G HN 0.404 nan 8.290 nan 0.000 0.554 189 T N 1.294 115.814 114.554 -0.055 0.000 2.788 189 T HA -0.069 4.281 4.350 -0.001 0.000 0.268 189 T C 2.518 177.112 174.700 -0.176 0.000 1.044 189 T CA 1.322 63.364 62.100 -0.096 0.000 1.139 189 T CB -0.184 68.647 68.868 -0.060 0.000 0.867 189 T HN 0.245 nan 8.240 nan 0.000 0.454 190 M N 0.396 119.882 119.600 -0.190 0.000 2.132 190 M HA -0.044 4.435 4.480 -0.001 0.000 0.263 190 M C 2.439 178.596 176.300 -0.238 0.000 1.065 190 M CA 1.120 56.293 55.300 -0.212 0.000 1.122 190 M CB -0.526 31.941 32.600 -0.221 0.000 1.365 190 M HN 0.079 nan 8.290 nan 0.000 0.411 191 V N -0.275 119.470 119.914 -0.281 0.000 2.307 191 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 191 V C 2.344 178.306 176.094 -0.220 0.000 1.045 191 V CA 2.005 64.168 62.300 -0.228 0.000 1.024 191 V CB -0.645 31.063 31.823 -0.191 0.000 0.651 191 V HN 0.420 nan 8.190 nan 0.000 0.449 192 S N 0.673 116.207 115.700 -0.277 0.000 2.400 192 S HA -0.141 4.329 4.470 -0.001 0.000 0.232 192 S C 2.057 176.387 174.600 -0.451 0.000 1.025 192 S CA 1.309 59.210 58.200 -0.499 0.000 0.993 192 S CB -0.660 62.149 63.200 -0.651 0.000 0.808 192 S HN 0.704 nan 8.310 nan 0.000 0.478 193 G N 1.319 109.931 108.800 -0.313 0.000 2.422 193 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 193 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 193 G C 1.382 176.185 174.900 -0.162 0.000 1.146 193 G CA 0.477 45.435 45.100 -0.236 0.000 0.769 193 G HN 0.352 nan 8.290 nan 0.000 0.547 194 Q N 0.345 120.054 119.800 -0.152 0.000 2.167 194 Q HA -0.081 4.258 4.340 -0.001 0.000 0.202 194 Q C 2.838 178.797 176.000 -0.068 0.000 0.970 194 Q CA 1.808 57.553 55.803 -0.098 0.000 0.855 194 Q CB -0.571 28.112 28.738 -0.092 0.000 0.911 194 Q HN 0.705 nan 8.270 nan 0.000 0.438 195 T N -3.461 111.029 114.554 -0.107 0.000 3.010 195 T HA 0.114 4.464 4.350 -0.001 0.000 0.252 195 T C 1.674 176.346 174.700 -0.047 0.000 1.047 195 T CA 0.841 62.903 62.100 -0.064 0.000 1.140 195 T CB 0.070 68.893 68.868 -0.075 0.000 0.885 195 T HN 0.041 nan 8.240 nan 0.000 0.464 196 S N 0.612 116.238 115.700 -0.123 0.000 2.787 196 S HA 0.643 5.113 4.470 -0.001 0.000 0.255 196 S C 0.699 175.286 174.600 -0.022 0.000 1.051 196 S CA -0.298 57.873 58.200 -0.048 0.000 1.124 196 S CB 0.507 63.671 63.200 -0.059 0.000 1.104 196 S HN 0.810 nan 8.310 nan 0.000 0.623 197 A N 2.648 125.431 122.820 -0.062 0.000 2.546 197 A HA 0.447 4.766 4.320 -0.001 0.000 0.243 197 A C 0.339 177.919 177.584 -0.007 0.000 1.063 197 A CA 0.249 52.267 52.037 -0.031 0.000 0.757 197 A CB -0.125 18.852 19.000 -0.039 0.000 0.991 197 A HN 0.257 nan 8.150 nan 0.000 0.503 198 N N 1.477 120.187 118.700 0.016 0.000 2.722 198 N HA 0.464 5.203 4.740 -0.001 0.000 0.242 198 N C 0.013 175.530 175.510 0.012 0.000 1.398 198 N CA 0.537 53.579 53.050 -0.014 0.000 0.755 198 N CB 0.695 39.178 38.487 -0.007 0.000 1.268 198 N HN 0.832 nan 8.380 nan 0.000 0.522 199 G N 1.150 109.960 108.800 0.017 0.000 3.349 199 G HA2 0.112 4.071 3.960 -0.001 0.000 0.155 199 G HA3 0.112 4.071 3.960 -0.001 0.000 0.155 199 G C 0.305 175.223 174.900 0.029 0.000 1.219 199 G CA -0.207 44.921 45.100 0.046 0.000 1.356 199 G HN 0.189 nan 8.290 nan 0.000 0.687 200 K N -0.698 119.746 120.400 0.072 0.000 2.062 200 K HA 0.196 4.515 4.320 -0.001 0.000 0.205 200 K C 0.692 177.258 176.600 -0.058 0.000 1.051 200 K CA 0.485 56.770 56.287 -0.003 0.000 0.941 200 K CB -0.067 32.423 32.500 -0.016 0.000 0.719 200 K HN 0.147 nan 8.250 nan 0.000 0.440 201 L N 1.324 122.532 121.223 -0.025 0.000 2.343 201 L HA 0.264 4.604 4.340 -0.001 0.000 0.275 201 L C -0.878 175.996 176.870 0.006 0.000 1.056 201 L CA -0.346 54.477 54.840 -0.029 0.000 0.804 201 L CB 0.979 43.043 42.059 0.008 0.000 1.203 201 L HN -0.035 nan 8.230 nan 0.000 0.440 202 I N 3.735 124.324 120.570 0.031 0.000 2.436 202 I HA 0.436 4.606 4.170 -0.001 0.000 0.289 202 I C 0.673 176.820 176.117 0.050 0.000 1.010 202 I CA -0.386 60.889 61.300 -0.041 0.000 1.098 202 I CB 0.801 38.642 38.000 -0.264 0.000 1.266 202 I HN 0.674 nan 8.210 nan 0.000 0.434 203 G N 4.211 113.028 108.800 0.028 0.000 2.525 203 G HA2 0.420 4.380 3.960 -0.001 0.000 0.287 203 G HA3 0.420 4.380 3.960 -0.001 0.000 0.287 203 G C 0.907 175.916 174.900 0.181 0.000 1.350 203 G CA -0.406 44.733 45.100 0.066 0.000 1.039 203 G HN 0.358 nan 8.290 nan 0.000 0.513 204 V N 0.319 120.315 119.914 0.136 0.000 2.453 204 V HA 0.129 4.249 4.120 -0.001 0.000 0.247 204 V C 1.853 178.047 176.094 0.167 0.000 1.048 204 V CA 1.968 64.358 62.300 0.150 0.000 1.049 204 V CB -0.341 31.522 31.823 0.066 0.000 0.672 204 V HN 0.787 nan 8.190 nan 0.000 0.457 205 A N 0.480 123.374 122.820 0.124 0.000 3.064 205 A HA 0.544 4.863 4.320 -0.001 0.000 0.339 205 A C -1.514 176.130 177.584 0.101 0.000 1.078 205 A CA -0.997 51.106 52.037 0.109 0.000 0.869 205 A CB 0.349 19.394 19.000 0.074 0.000 1.067 205 A HN 0.300 nan 8.150 nan 0.000 0.480 206 P HA -0.073 nan 4.420 nan 0.000 0.230 206 P C 0.262 177.590 177.300 0.047 0.000 1.158 206 P CA 1.030 64.157 63.100 0.046 0.000 0.769 206 P CB 0.303 31.979 31.700 -0.039 0.000 0.807 207 N N -0.729 118.005 118.700 0.057 0.000 2.184 207 N HA 0.058 4.798 4.740 -0.001 0.000 0.206 207 N C 0.054 175.601 175.510 0.063 0.000 1.151 207 N CA 0.013 53.092 53.050 0.049 0.000 0.878 207 N CB -0.234 38.272 38.487 0.031 0.000 1.014 207 N HN 0.170 nan 8.380 nan 0.000 0.512 208 N N 0.983 119.731 118.700 0.080 0.000 2.518 208 N HA 0.141 4.880 4.740 -0.001 0.000 0.283 208 N C -0.112 175.471 175.510 0.122 0.000 1.119 208 N CA -0.190 52.913 53.050 0.088 0.000 0.983 208 N CB 1.029 39.569 38.487 0.089 0.000 1.139 208 N HN -0.206 nan 8.380 nan 0.000 0.465 209 K N 1.561 122.013 120.400 0.087 0.000 2.185 209 K HA 0.309 4.629 4.320 -0.001 0.000 0.271 209 K C -0.501 176.174 176.600 0.126 0.000 1.013 209 K CA -0.262 56.060 56.287 0.060 0.000 0.943 209 K CB 0.334 32.808 32.500 -0.044 0.000 0.998 209 K HN 0.586 nan 8.250 nan 0.000 0.468 210 F N -1.854 118.087 119.950 -0.015 0.000 2.561 210 F HA 0.613 5.139 4.527 -0.001 0.000 0.321 210 F C -0.428 175.320 175.800 -0.086 0.000 1.065 210 F CA -0.823 57.174 58.000 -0.005 0.000 0.934 210 F CB 1.706 40.728 39.000 0.038 0.000 1.215 210 F HN 0.180 nan 8.300 nan 0.000 0.471 211 T N 4.176 118.719 114.554 -0.018 0.000 2.841 211 T HA 0.461 4.810 4.350 -0.001 0.000 0.285 211 T C -0.819 173.854 174.700 -0.046 0.000 0.991 211 T CA -0.408 61.548 62.100 -0.240 0.000 0.966 211 T CB 1.348 70.134 68.868 -0.137 0.000 0.962 211 T HN 0.777 nan 8.240 nan 0.000 0.438 212 M N 3.679 123.194 119.600 -0.141 0.000 2.264 212 M HA 0.519 4.999 4.480 -0.001 0.000 0.352 212 M C -1.937 174.224 176.300 -0.232 0.000 1.173 212 M CA -0.740 54.606 55.300 0.076 0.000 1.075 212 M CB 0.332 33.112 32.600 0.300 0.000 1.621 212 M HN 0.560 nan 8.290 nan 0.000 0.457 213 Y N 4.034 124.431 120.300 0.162 0.000 2.388 213 Y HA 0.472 5.022 4.550 -0.001 0.000 0.328 213 Y C -0.145 175.848 175.900 0.155 0.000 0.963 213 Y CA -0.586 57.592 58.100 0.130 0.000 1.240 213 Y CB 1.010 39.532 38.460 0.104 0.000 1.118 213 Y HN 0.614 nan 8.280 nan 0.000 0.484 214 R N 2.648 123.284 120.500 0.227 0.000 2.267 214 R HA 0.379 4.719 4.340 -0.001 0.000 0.319 214 R C 0.214 176.636 176.300 0.202 0.000 1.067 214 R CA -0.046 56.186 56.100 0.220 0.000 0.936 214 R CB 0.546 30.946 30.300 0.166 0.000 1.006 214 R HN 0.661 nan 8.270 nan 0.000 0.452 215 V N 1.608 121.669 119.914 0.243 0.000 3.253 215 V HA 0.444 4.564 4.120 -0.001 0.000 0.320 215 V C -0.651 175.497 176.094 0.090 0.000 1.442 215 V CA -0.404 62.007 62.300 0.185 0.000 1.097 215 V CB -0.234 31.666 31.823 0.129 0.000 1.008 215 V HN 0.442 nan 8.190 nan 0.000 0.463 216 F N 0.439 120.527 119.950 0.230 0.000 2.556 216 F HA 0.892 5.419 4.527 -0.000 0.000 0.314 216 F C 1.156 177.045 175.800 0.150 0.000 1.106 216 F CA 0.005 58.129 58.000 0.206 0.000 0.911 216 F CB 2.125 41.191 39.000 0.109 0.000 1.190 216 F HN 0.098 nan 8.300 nan 0.000 0.448 217 G N 0.437 109.448 108.800 0.352 0.000 3.348 217 G HA2 0.178 4.138 3.960 -0.001 0.000 0.180 217 G HA3 0.178 4.138 3.960 -0.001 0.000 0.180 217 G C 0.561 175.580 174.900 0.198 0.000 1.915 217 G CA 0.006 45.236 45.100 0.217 0.000 0.937 217 G HN 0.530 nan 8.290 nan 0.000 0.564 218 S N -0.152 115.640 115.700 0.154 0.000 2.523 218 S HA 0.286 4.756 4.470 -0.001 0.000 0.217 218 S C 1.094 175.747 174.600 0.089 0.000 0.996 218 S CA -0.065 58.197 58.200 0.102 0.000 0.921 218 S CB 0.360 63.605 63.200 0.075 0.000 0.829 218 S HN 0.223 nan 8.310 nan 0.000 0.495 219 K N 1.853 122.323 120.400 0.117 0.000 2.522 219 K HA 0.447 4.767 4.320 -0.001 0.000 0.258 219 K C 0.080 176.668 176.600 -0.021 0.000 0.981 219 K CA -0.413 55.891 56.287 0.028 0.000 1.491 219 K CB 0.090 32.618 32.500 0.047 0.000 2.722 219 K HN 0.005 nan 8.250 nan 0.000 0.934 220 K N 0.605 120.759 120.400 -0.411 0.000 2.148 220 K HA 0.232 4.551 4.320 -0.001 0.000 0.239 220 K C 0.249 176.490 176.600 -0.598 0.000 1.018 220 K CA -0.309 55.614 56.287 -0.606 0.000 0.923 220 K CB 0.926 32.644 32.500 -1.304 0.000 1.117 220 K HN 0.317 nan 8.250 nan 0.000 0.477 221 T N 0.165 114.295 114.554 -0.706 0.000 2.949 221 T HA 0.222 4.571 4.350 -0.001 0.000 0.287 221 T C -1.115 173.025 174.700 -0.933 0.000 1.034 221 T CA -0.742 60.788 62.100 -0.950 0.000 1.018 221 T CB 0.984 69.053 68.868 -1.333 0.000 1.135 221 T HN 0.312 nan 8.240 nan 0.000 0.532 222 E N 2.285 121.676 120.200 -1.347 0.000 2.212 222 E HA 0.317 4.666 4.350 -0.001 0.000 0.268 222 E C 0.880 177.092 176.600 -0.647 0.000 0.902 222 E CA -0.503 55.261 56.400 -1.060 0.000 0.779 222 E CB 2.016 30.704 29.700 -1.686 0.000 1.172 222 E HN 0.579 nan 8.360 nan 0.000 0.409 223 L N 1.792 122.790 121.223 -0.375 0.000 2.191 223 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 223 L C 2.195 178.975 176.870 -0.149 0.000 1.103 223 L CA 0.884 55.593 54.840 -0.218 0.000 0.769 223 L CB -0.236 41.733 42.059 -0.150 0.000 0.908 223 L HN 0.480 nan 8.230 nan 0.000 0.438 224 L N -1.614 119.504 121.223 -0.175 0.000 2.131 224 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 224 L C 2.468 179.432 176.870 0.156 0.000 1.092 224 L CA 1.049 55.884 54.840 -0.008 0.000 0.759 224 L CB -0.529 41.547 42.059 0.030 0.000 0.903 224 L HN 0.417 nan 8.230 nan 0.000 0.435 225 W N -0.658 120.518 121.300 -0.206 0.000 2.409 225 W HA -0.047 4.613 4.660 -0.001 0.000 0.299 225 W C 2.415 178.922 176.519 -0.019 0.000 1.203 225 W CA 0.166 57.438 57.345 -0.122 0.000 1.298 225 W CB -1.411 27.904 29.460 -0.242 0.000 1.127 225 W HN -0.091 nan 8.180 nan 0.000 0.528 226 V N 0.681 120.670 119.914 0.125 0.000 2.343 226 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 226 V C 2.355 178.473 176.094 0.040 0.000 1.051 226 V CA 2.356 64.688 62.300 0.054 0.000 1.036 226 V CB -1.324 30.485 31.823 -0.025 0.000 0.654 226 V HN 0.076 nan 8.190 nan 0.000 0.451 227 S N -0.663 115.056 115.700 0.032 0.000 2.368 227 S HA -0.247 4.222 4.470 -0.001 0.000 0.225 227 S C 2.030 176.632 174.600 0.004 0.000 1.030 227 S CA 1.807 60.007 58.200 0.001 0.000 0.999 227 S CB -0.302 62.894 63.200 -0.008 0.000 0.844 227 S HN 0.592 nan 8.310 nan 0.000 0.459 228 K N 1.232 121.687 120.400 0.092 0.000 2.097 228 K HA 0.005 4.324 4.320 -0.001 0.000 0.205 228 K C 2.182 178.780 176.600 -0.003 0.000 1.050 228 K CA 0.992 57.312 56.287 0.054 0.000 0.938 228 K CB -0.279 32.327 32.500 0.176 0.000 0.718 228 K HN 0.306 nan 8.250 nan 0.000 0.442 229 A N 1.205 124.045 122.820 0.034 0.000 1.933 229 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 229 A C 2.005 179.461 177.584 -0.214 0.000 1.175 229 A CA 1.233 53.239 52.037 -0.053 0.000 0.628 229 A CB -0.468 18.573 19.000 0.068 0.000 0.814 229 A HN 0.309 nan 8.150 nan 0.000 0.444 230 I N -0.564 119.936 120.570 -0.117 0.000 2.202 230 I HA -0.201 3.969 4.170 -0.001 0.000 0.242 230 I C 2.328 178.378 176.117 -0.112 0.000 1.091 230 I CA 1.071 62.302 61.300 -0.114 0.000 1.368 230 I CB -0.347 37.621 38.000 -0.052 0.000 1.058 230 I HN 0.145 nan 8.210 nan 0.000 0.410 231 V N 0.495 120.334 119.914 -0.125 0.000 2.343 231 V HA -0.310 3.810 4.120 -0.001 0.000 0.247 231 V C 2.470 178.502 176.094 -0.104 0.000 1.051 231 V CA 2.012 64.216 62.300 -0.160 0.000 1.036 231 V CB -0.645 30.955 31.823 -0.371 0.000 0.654 231 V HN 0.432 nan 8.190 nan 0.000 0.451 232 Q N 0.550 120.255 119.800 -0.159 0.000 2.050 232 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 232 Q C 2.151 178.025 176.000 -0.211 0.000 0.980 232 Q CA 2.250 57.971 55.803 -0.137 0.000 0.840 232 Q CB -0.646 28.034 28.738 -0.096 0.000 0.898 232 Q HN 0.582 nan 8.270 nan 0.000 0.424 233 A N 0.275 122.786 122.820 -0.515 0.000 1.908 233 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 233 A C 2.293 179.813 177.584 -0.107 0.000 1.181 233 A CA 2.045 53.795 52.037 -0.478 0.000 0.627 233 A CB -1.231 17.436 19.000 -0.555 0.000 0.818 233 A HN 0.528 nan 8.150 nan 0.000 0.445 234 A N 0.000 122.789 122.820 -0.052 0.000 1.930 234 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 234 A C 1.889 179.506 177.584 0.055 0.000 1.175 234 A CA 1.741 53.796 52.037 0.031 0.000 0.627 234 A CB -0.577 18.490 19.000 0.111 0.000 0.815 234 A HN 0.530 nan 8.150 nan 0.000 0.443 235 N N 0.605 119.356 118.700 0.086 0.000 2.244 235 N HA -0.092 4.647 4.740 -0.001 0.000 0.183 235 N C 0.509 176.052 175.510 0.054 0.000 1.016 235 N CA 1.277 54.377 53.050 0.084 0.000 0.866 235 N CB -0.346 38.194 38.487 0.090 0.000 0.980 235 N HN 0.388 nan 8.380 nan 0.000 0.430 236 D N -0.420 120.016 120.400 0.061 0.000 2.363 236 D HA 0.108 4.748 4.640 -0.001 0.000 0.226 236 D C 1.074 177.408 176.300 0.058 0.000 1.020 236 D CA 0.473 54.522 54.000 0.081 0.000 0.892 236 D CB -0.208 40.692 40.800 0.167 0.000 0.900 236 D HN 0.333 nan 8.370 nan 0.000 0.531 237 G N 0.957 109.780 108.800 0.039 0.000 2.136 237 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.242 237 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.242 237 G C 0.015 174.934 174.900 0.031 0.000 0.989 237 G CA -0.458 44.656 45.100 0.023 0.000 0.682 237 G HN 0.245 nan 8.290 nan 0.000 0.522 238 N N 0.756 119.485 118.700 0.049 0.000 2.405 238 N HA 0.176 4.916 4.740 -0.001 0.000 0.260 238 N C 1.285 176.817 175.510 0.037 0.000 1.152 238 N CA 0.071 53.158 53.050 0.061 0.000 0.948 238 N CB 0.820 39.369 38.487 0.104 0.000 1.111 238 N HN 0.519 nan 8.380 nan 0.000 0.485 239 Q N 0.555 120.374 119.800 0.032 0.000 2.435 239 Q HA 0.070 4.409 4.340 -0.001 0.000 0.207 239 Q C -0.089 175.924 176.000 0.022 0.000 0.956 239 Q CA 0.628 56.442 55.803 0.018 0.000 0.917 239 Q CB 0.618 29.364 28.738 0.012 0.000 0.997 239 Q HN 0.337 nan 8.270 nan 0.000 0.497 240 V N 1.457 121.394 119.914 0.039 0.000 2.487 240 V HA 0.394 4.514 4.120 -0.001 0.000 0.298 240 V C -0.504 175.624 176.094 0.057 0.000 1.028 240 V CA -0.529 61.796 62.300 0.041 0.000 0.860 240 V CB 1.913 33.764 31.823 0.045 0.000 0.991 240 V HN 0.075 nan 8.190 nan 0.000 0.427 241 I N 3.972 124.570 120.570 0.046 0.000 2.410 241 I HA 0.396 4.565 4.170 -0.001 0.000 0.286 241 I C -0.362 175.789 176.117 0.057 0.000 1.009 241 I CA -0.404 60.927 61.300 0.052 0.000 1.111 241 I CB 1.744 39.754 38.000 0.017 0.000 1.262 241 I HN 0.609 nan 8.210 nan 0.000 0.443 242 N N 7.366 126.115 118.700 0.082 0.000 2.422 242 N HA 0.532 5.272 4.740 -0.001 0.000 0.266 242 N C -1.127 174.437 175.510 0.090 0.000 1.007 242 N CA -0.335 52.761 53.050 0.078 0.000 0.941 242 N CB 0.885 39.420 38.487 0.080 0.000 1.115 242 N HN 0.471 nan 8.380 nan 0.000 0.492 243 I N 2.849 123.463 120.570 0.073 0.000 2.390 243 I HA 0.189 4.358 4.170 -0.001 0.000 0.283 243 I C 0.410 176.578 176.117 0.085 0.000 1.016 243 I CA -0.374 60.974 61.300 0.079 0.000 1.151 243 I CB 1.645 39.672 38.000 0.045 0.000 1.293 243 I HN 0.546 nan 8.210 nan 0.000 0.458 244 S N 3.397 119.173 115.700 0.127 0.000 2.524 244 S HA 0.047 4.517 4.470 -0.001 0.000 0.216 244 S C 0.636 175.304 174.600 0.114 0.000 0.987 244 S CA 0.002 58.289 58.200 0.145 0.000 0.909 244 S CB 0.405 63.748 63.200 0.238 0.000 0.781 244 S HN 0.485 nan 8.310 nan 0.000 0.521 245 V N 2.103 122.080 119.914 0.106 0.000 2.583 245 V HA 0.686 4.806 4.120 -0.001 0.000 0.287 245 V C 0.373 176.473 176.094 0.010 0.000 1.051 245 V CA 0.006 62.349 62.300 0.072 0.000 1.010 245 V CB 0.796 32.701 31.823 0.137 0.000 0.988 245 V HN 0.295 nan 8.190 nan 0.000 0.478 246 G N 4.225 113.007 108.800 -0.030 0.000 2.685 246 G HA2 0.800 4.759 3.960 -0.001 0.000 0.298 246 G HA3 0.800 4.759 3.960 -0.001 0.000 0.298 246 G C -0.849 173.963 174.900 -0.147 0.000 1.277 246 G CA -0.063 44.974 45.100 -0.105 0.000 0.986 246 G HN 1.500 nan 8.290 nan 0.000 0.487 247 S N -1.401 114.146 115.700 -0.255 0.000 2.558 247 S HA 0.493 4.962 4.470 -0.001 0.000 0.277 247 S C -1.934 172.466 174.600 -0.333 0.000 1.143 247 S CA -0.862 57.208 58.200 -0.218 0.000 0.865 247 S CB 0.993 64.129 63.200 -0.107 0.000 1.102 247 S HN 0.569 nan 8.310 nan 0.000 0.454 248 Y N 1.686 121.978 120.300 -0.012 0.000 2.341 248 Y HA 0.637 5.187 4.550 -0.001 0.000 0.340 248 Y C 0.280 176.158 175.900 -0.037 0.000 0.997 248 Y CA -0.649 57.440 58.100 -0.019 0.000 1.149 248 Y CB 1.124 39.569 38.460 -0.026 0.000 1.171 248 Y HN 0.771 nan 8.280 nan 0.000 0.494 249 I N 4.643 125.260 120.570 0.079 0.000 2.493 249 I HA 0.486 4.655 4.170 -0.001 0.000 0.298 249 I C -0.944 175.145 176.117 -0.046 0.000 0.998 249 I CA -0.912 60.403 61.300 0.025 0.000 1.137 249 I CB 1.140 39.182 38.000 0.069 0.000 1.310 249 I HN 0.517 nan 8.210 nan 0.000 0.445 250 I N 7.881 128.373 120.570 -0.131 0.000 2.331 250 I HA 0.363 4.533 4.170 -0.001 0.000 0.292 250 I C -0.657 175.330 176.117 -0.217 0.000 0.998 250 I CA -0.592 60.535 61.300 -0.288 0.000 1.267 250 I CB 1.238 38.978 38.000 -0.434 0.000 1.386 250 I HN 0.407 nan 8.210 nan 0.000 0.476 251 L N 3.163 124.236 121.223 -0.249 0.000 2.434 251 L HA 0.764 5.103 4.340 -0.001 0.000 0.260 251 L C -1.533 175.210 176.870 -0.212 0.000 0.983 251 L CA -0.722 53.969 54.840 -0.248 0.000 0.820 251 L CB 2.496 44.322 42.059 -0.388 0.000 1.361 251 L HN 0.324 nan 8.230 nan 0.000 0.410 252 D N 1.401 121.690 120.400 -0.184 0.000 2.375 252 D HA 0.276 4.916 4.640 -0.001 0.000 0.259 252 D C 0.230 176.421 176.300 -0.183 0.000 1.235 252 D CA -0.410 53.509 54.000 -0.135 0.000 0.924 252 D CB 1.553 42.312 40.800 -0.070 0.000 1.143 252 D HN 0.661 nan 8.370 nan 0.000 0.529 253 K N 1.252 121.547 120.400 -0.176 0.000 2.442 253 K HA -0.022 4.297 4.320 -0.001 0.000 0.198 253 K C 0.908 177.343 176.600 -0.276 0.000 1.042 253 K CA 0.431 56.606 56.287 -0.187 0.000 0.958 253 K CB 0.311 32.751 32.500 -0.099 0.000 0.766 253 K HN 0.290 nan 8.250 nan 0.000 0.474 254 N N 1.097 119.667 118.700 -0.216 0.000 2.463 254 N HA -0.078 4.661 4.740 -0.001 0.000 0.181 254 N C -0.046 175.289 175.510 -0.293 0.000 1.078 254 N CA 0.662 53.593 53.050 -0.198 0.000 0.902 254 N CB 0.131 38.570 38.487 -0.080 0.000 0.970 254 N HN 0.173 nan 8.380 nan 0.000 0.451 255 D N 0.035 120.229 120.400 -0.343 0.000 2.233 255 D HA 0.128 4.767 4.640 -0.001 0.000 0.240 255 D C -0.001 176.084 176.300 -0.358 0.000 1.074 255 D CA -0.214 53.645 54.000 -0.236 0.000 0.838 255 D CB 0.596 41.337 40.800 -0.098 0.000 1.124 255 D HN 0.075 nan 8.370 nan 0.000 0.475 256 H N 2.448 121.567 119.070 0.081 0.000 2.785 256 H HA 0.145 4.700 4.556 -0.001 0.000 0.268 256 H C 0.111 175.549 175.328 0.183 0.000 1.153 256 H CA -0.273 55.856 56.048 0.135 0.000 1.111 256 H CB 0.741 30.567 29.762 0.107 0.000 1.633 256 H HN 0.349 nan 8.280 nan 0.000 0.576 257 Q N 0.525 120.462 119.800 0.229 0.000 2.421 257 Q HA 0.066 4.405 4.340 -0.001 0.000 0.255 257 Q C 1.224 177.403 176.000 0.297 0.000 1.013 257 Q CA 0.177 56.112 55.803 0.221 0.000 0.895 257 Q CB 1.249 30.095 28.738 0.181 0.000 1.271 257 Q HN 0.176 nan 8.270 nan 0.000 0.460 258 T N 1.195 115.902 114.554 0.255 0.000 2.737 258 T HA -0.097 4.253 4.350 -0.001 0.000 0.265 258 T C 0.440 175.326 174.700 0.310 0.000 1.038 258 T CA 0.970 63.226 62.100 0.261 0.000 1.144 258 T CB -0.113 68.851 68.868 0.160 0.000 0.866 258 T HN 0.412 nan 8.240 nan 0.000 0.434 259 F N 3.535 123.575 119.950 0.150 0.000 2.421 259 F HA 0.400 4.927 4.527 -0.000 0.000 0.358 259 F C 0.546 176.422 175.800 0.126 0.000 1.115 259 F CA -0.982 57.096 58.000 0.130 0.000 1.160 259 F CB 0.321 39.372 39.000 0.085 0.000 1.123 259 F HN -0.120 nan 8.300 nan 0.000 0.508 260 R N 4.556 125.069 120.500 0.022 0.000 2.902 260 R HA 0.460 4.800 4.340 -0.001 0.000 0.258 260 R C 0.258 176.593 176.300 0.058 0.000 1.071 260 R CA -1.021 55.118 56.100 0.065 0.000 1.024 260 R CB 1.565 31.855 30.300 -0.017 0.000 1.184 260 R HN 0.548 nan 8.270 nan 0.000 0.492 261 K N 0.144 120.590 120.400 0.076 0.000 2.373 261 K HA 0.046 4.366 4.320 -0.001 0.000 0.200 261 K C -0.174 176.454 176.600 0.047 0.000 1.054 261 K CA 0.123 56.465 56.287 0.091 0.000 1.065 261 K CB 0.369 32.939 32.500 0.115 0.000 0.886 261 K HN 0.574 nan 8.250 nan 0.000 0.546 262 D N 0.698 121.098 120.400 -0.001 0.000 2.530 262 D HA 0.045 4.684 4.640 -0.001 0.000 0.282 262 D C -0.027 176.238 176.300 -0.058 0.000 1.204 262 D CA -0.522 53.455 54.000 -0.038 0.000 1.093 262 D CB 0.264 41.015 40.800 -0.082 0.000 1.154 262 D HN -0.107 nan 8.370 nan 0.000 0.593 263 E N -1.397 118.758 120.200 -0.075 0.000 2.651 263 E HA 0.096 4.446 4.350 -0.001 0.000 0.213 263 E C 0.574 177.151 176.600 -0.039 0.000 1.028 263 E CA -0.333 56.037 56.400 -0.051 0.000 1.183 263 E CB 0.803 30.480 29.700 -0.038 0.000 1.188 263 E HN 0.226 nan 8.360 nan 0.000 0.444 264 K N 0.647 120.989 120.400 -0.097 0.000 2.044 264 K HA -0.173 4.147 4.320 -0.001 0.000 0.210 264 K C 1.606 178.175 176.600 -0.051 0.000 1.049 264 K CA 1.626 57.830 56.287 -0.138 0.000 0.927 264 K CB -0.408 31.897 32.500 -0.325 0.000 0.713 264 K HN 0.095 nan 8.250 nan 0.000 0.443 265 V N 0.900 120.794 119.914 -0.034 0.000 2.343 265 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 265 V C 2.100 178.213 176.094 0.033 0.000 1.051 265 V CA 2.226 64.543 62.300 0.029 0.000 1.036 265 V CB -0.588 31.269 31.823 0.057 0.000 0.654 265 V HN 0.362 nan 8.190 nan 0.000 0.451 266 E N -0.865 119.346 120.200 0.019 0.000 2.072 266 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 266 E C 1.963 178.569 176.600 0.009 0.000 0.985 266 E CA 1.461 57.861 56.400 -0.001 0.000 0.801 266 E CB -0.477 29.207 29.700 -0.026 0.000 0.750 266 E HN 0.732 nan 8.360 nan 0.000 0.452 267 Y N 1.695 121.957 120.300 -0.063 0.000 2.097 267 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 267 Y C 1.683 177.560 175.900 -0.039 0.000 1.152 267 Y CA 2.024 60.091 58.100 -0.056 0.000 1.136 267 Y CB -0.079 38.339 38.460 -0.070 0.000 0.975 267 Y HN 0.012 nan 8.280 nan 0.000 0.498 268 D N 0.062 120.570 120.400 0.181 0.000 2.123 268 D HA -0.206 4.433 4.640 -0.001 0.000 0.196 268 D C 2.274 178.577 176.300 0.006 0.000 0.992 268 D CA 1.495 55.562 54.000 0.113 0.000 0.833 268 D CB -0.702 40.171 40.800 0.122 0.000 0.954 268 D HN 0.502 nan 8.370 nan 0.000 0.455 269 A N 0.674 123.487 122.820 -0.011 0.000 1.877 269 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 269 A C 2.154 179.695 177.584 -0.071 0.000 1.186 269 A CA 1.113 53.127 52.037 -0.038 0.000 0.620 269 A CB -0.766 18.220 19.000 -0.023 0.000 0.822 269 A HN 0.234 nan 8.150 nan 0.000 0.443 270 L N -0.566 120.591 121.223 -0.110 0.000 2.017 270 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 270 L C 2.518 179.292 176.870 -0.160 0.000 1.073 270 L CA 2.702 57.455 54.840 -0.144 0.000 0.745 270 L CB -0.828 41.115 42.059 -0.194 0.000 0.894 270 L HN 0.505 nan 8.230 nan 0.000 0.432 271 Q N -0.205 119.458 119.800 -0.228 0.000 2.119 271 Q HA -0.203 4.137 4.340 -0.001 0.000 0.201 271 Q C 2.163 178.128 176.000 -0.058 0.000 0.972 271 Q CA 1.848 57.549 55.803 -0.170 0.000 0.847 271 Q CB -0.102 28.522 28.738 -0.189 0.000 0.903 271 Q HN 0.485 nan 8.270 nan 0.000 0.433 272 K N -0.509 119.869 120.400 -0.036 0.000 2.097 272 K HA -0.018 4.301 4.320 -0.001 0.000 0.205 272 K C 2.022 178.633 176.600 0.018 0.000 1.050 272 K CA 0.938 57.229 56.287 0.006 0.000 0.938 272 K CB -0.203 32.299 32.500 0.003 0.000 0.718 272 K HN 0.274 nan 8.250 nan 0.000 0.442 273 A N 1.601 124.406 122.820 -0.024 0.000 1.877 273 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 273 A C 2.128 179.739 177.584 0.045 0.000 1.186 273 A CA 1.333 53.360 52.037 -0.018 0.000 0.620 273 A CB -0.637 18.329 19.000 -0.056 0.000 0.822 273 A HN 0.167 nan 8.150 nan 0.000 0.443 274 I N 0.219 120.793 120.570 0.006 0.000 2.208 274 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 274 I C 1.985 178.122 176.117 0.034 0.000 1.097 274 I CA 1.445 62.751 61.300 0.010 0.000 1.363 274 I CB -0.460 37.526 38.000 -0.023 0.000 1.051 274 I HN 0.317 nan 8.210 nan 0.000 0.413 275 N N -0.074 118.651 118.700 0.042 0.000 2.270 275 N HA -0.197 4.542 4.740 -0.001 0.000 0.181 275 N C 1.716 177.261 175.510 0.058 0.000 1.016 275 N CA 1.022 54.097 53.050 0.042 0.000 0.870 275 N CB -0.471 38.041 38.487 0.042 0.000 0.979 275 N HN 0.420 nan 8.380 nan 0.000 0.431 276 Y N 1.632 121.912 120.300 -0.032 0.000 2.145 276 Y HA -0.126 4.423 4.550 -0.001 0.000 0.286 276 Y C 2.295 178.173 175.900 -0.037 0.000 1.145 276 Y CA 1.752 59.830 58.100 -0.037 0.000 1.148 276 Y CB -0.351 38.080 38.460 -0.050 0.000 0.981 276 Y HN 0.067 nan 8.280 nan 0.000 0.507 277 A N 0.575 123.477 122.820 0.136 0.000 1.908 277 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 277 A C 2.308 179.868 177.584 -0.040 0.000 1.181 277 A CA 2.066 54.129 52.037 0.043 0.000 0.627 277 A CB -0.845 18.183 19.000 0.048 0.000 0.818 277 A HN 0.542 nan 8.150 nan 0.000 0.445 278 K N -0.089 120.295 120.400 -0.027 0.000 2.057 278 K HA -0.206 4.114 4.320 -0.001 0.000 0.207 278 K C 2.167 178.723 176.600 -0.075 0.000 1.049 278 K CA 1.854 58.119 56.287 -0.037 0.000 0.931 278 K CB -0.214 32.278 32.500 -0.014 0.000 0.714 278 K HN 0.458 nan 8.250 nan 0.000 0.440 279 K N 0.500 120.829 120.400 -0.118 0.000 2.147 279 K HA -0.105 4.215 4.320 -0.001 0.000 0.205 279 K C 1.221 177.705 176.600 -0.193 0.000 1.049 279 K CA 1.190 57.383 56.287 -0.158 0.000 0.936 279 K CB 0.191 32.565 32.500 -0.211 0.000 0.722 279 K HN -0.014 nan 8.250 nan 0.000 0.446 280 K N 1.024 121.282 120.400 -0.236 0.000 2.487 280 K HA 0.011 4.330 4.320 -0.001 0.000 0.192 280 K C -0.137 176.396 176.600 -0.111 0.000 1.027 280 K CA 0.239 56.409 56.287 -0.195 0.000 1.054 280 K CB 0.479 32.852 32.500 -0.213 0.000 0.824 280 K HN 0.096 nan 8.250 nan 0.000 0.510 281 K N -0.027 120.317 120.400 -0.093 0.000 3.218 281 K HA -0.092 4.227 4.320 -0.001 0.000 0.276 281 K C -0.647 175.927 176.600 -0.043 0.000 1.173 281 K CA 0.350 56.597 56.287 -0.067 0.000 0.812 281 K CB -2.573 29.880 32.500 -0.078 0.000 1.275 281 K HN 0.061 nan 8.250 nan 0.000 0.504 282 S N 0.350 116.029 115.700 -0.036 0.000 2.537 282 S HA 0.698 5.168 4.470 -0.001 0.000 0.301 282 S C 0.575 175.169 174.600 -0.010 0.000 1.092 282 S CA -0.856 57.335 58.200 -0.015 0.000 1.048 282 S CB 1.892 65.088 63.200 -0.008 0.000 1.053 282 S HN 0.230 nan 8.310 nan 0.000 0.501 283 I N 2.084 122.652 120.570 -0.003 0.000 2.392 283 I HA 0.405 4.575 4.170 -0.001 0.000 0.295 283 I C -0.740 175.381 176.117 0.007 0.000 0.985 283 I CA -0.842 60.457 61.300 -0.002 0.000 1.221 283 I CB 1.479 39.474 38.000 -0.009 0.000 1.366 283 I HN 0.202 nan 8.210 nan 0.000 0.467 284 V N 6.996 126.916 119.914 0.009 0.000 2.370 284 V HA 0.327 4.447 4.120 -0.001 0.000 0.283 284 V C -0.040 176.065 176.094 0.017 0.000 1.023 284 V CA -0.606 61.701 62.300 0.012 0.000 0.857 284 V CB 1.740 33.567 31.823 0.006 0.000 0.985 284 V HN 0.404 nan 8.190 nan 0.000 0.443 285 V N 4.388 124.317 119.914 0.024 0.000 2.417 285 V HA 0.847 4.966 4.120 -0.001 0.000 0.291 285 V C 0.292 176.401 176.094 0.024 0.000 1.024 285 V CA -0.418 61.899 62.300 0.028 0.000 0.861 285 V CB 1.491 33.336 31.823 0.037 0.000 0.985 285 V HN 0.970 nan 8.190 nan 0.000 0.436 286 A N 3.783 126.609 122.820 0.009 0.000 2.365 286 A HA 0.938 5.258 4.320 -0.001 0.000 0.318 286 A C 0.021 177.602 177.584 -0.004 0.000 1.091 286 A CA -0.435 51.602 52.037 0.000 0.000 0.763 286 A CB 1.555 20.540 19.000 -0.026 0.000 1.248 286 A HN 1.283 nan 8.150 nan 0.000 0.442 287 A N 1.168 124.000 122.820 0.020 0.000 2.401 287 A HA 0.637 4.956 4.320 -0.001 0.000 0.259 287 A C 0.806 178.407 177.584 0.029 0.000 1.103 287 A CA 0.288 52.349 52.037 0.040 0.000 0.789 287 A CB -0.069 18.977 19.000 0.077 0.000 1.035 287 A HN 2.184 nan 8.150 nan 0.000 0.491 288 A N 2.044 124.893 122.820 0.049 0.000 2.386 288 A HA 0.562 4.882 4.320 -0.001 0.000 0.246 288 A C 1.017 178.714 177.584 0.188 0.000 1.089 288 A CA 0.243 52.359 52.037 0.132 0.000 0.790 288 A CB -0.259 18.866 19.000 0.208 0.000 1.042 288 A HN 1.708 nan 8.150 nan 0.000 0.497 289 G N -0.528 108.417 108.800 0.241 0.000 2.634 289 G HA2 0.334 4.294 3.960 -0.001 0.000 0.255 289 G HA3 0.334 4.294 3.960 -0.001 0.000 0.255 289 G C 0.149 175.199 174.900 0.249 0.000 1.205 289 G CA -0.522 44.687 45.100 0.182 0.000 0.884 289 G HN 0.738 nan 8.290 nan 0.000 0.549 290 N N 0.159 119.000 118.700 0.235 0.000 2.458 290 N HA 0.087 4.827 4.740 -0.001 0.000 0.274 290 N C -0.494 175.175 175.510 0.264 0.000 1.242 290 N CA -0.091 53.128 53.050 0.281 0.000 0.904 290 N CB 1.015 39.584 38.487 0.136 0.000 1.206 290 N HN 0.438 nan 8.380 nan 0.000 0.510 291 D N -0.221 120.329 120.400 0.250 0.000 2.431 291 D HA 0.098 4.737 4.640 -0.001 0.000 0.213 291 D C 1.141 177.537 176.300 0.161 0.000 1.130 291 D CA 0.013 54.120 54.000 0.180 0.000 0.834 291 D CB 0.748 41.630 40.800 0.138 0.000 0.985 291 D HN 0.329 nan 8.370 nan 0.000 0.504 292 G N 2.641 111.570 108.800 0.214 0.000 2.283 292 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.280 292 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.280 292 G C 0.443 175.457 174.900 0.191 0.000 1.029 292 G CA 0.786 46.014 45.100 0.214 0.000 0.840 292 G HN 0.530 nan 8.290 nan 0.000 0.505 293 I N -3.085 117.530 120.570 0.074 0.000 2.562 293 I HA 0.673 4.843 4.170 -0.001 0.000 0.301 293 I C -0.441 175.374 176.117 -0.503 0.000 1.003 293 I CA -1.352 59.884 61.300 -0.107 0.000 1.127 293 I CB 1.959 39.896 38.000 -0.105 0.000 1.304 293 I HN -0.053 nan 8.210 nan 0.000 0.446 294 D N 5.141 125.107 120.400 -0.724 0.000 2.338 294 D HA 0.075 4.715 4.640 -0.001 0.000 0.255 294 D C 1.248 177.198 176.300 -0.584 0.000 1.237 294 D CA -0.325 53.028 54.000 -1.078 0.000 0.883 294 D CB 1.661 42.019 40.800 -0.736 0.000 1.087 294 D HN 0.566 nan 8.370 nan 0.000 0.485 295 V N 2.163 121.694 119.914 -0.638 0.000 3.186 295 V HA -0.106 4.013 4.120 -0.001 0.000 0.270 295 V C 1.329 177.258 176.094 -0.276 0.000 1.149 295 V CA 0.874 62.898 62.300 -0.459 0.000 1.160 295 V CB -0.515 30.885 31.823 -0.706 0.000 0.758 295 V HN 0.405 nan 8.190 nan 0.000 0.516 296 N N 0.848 119.397 118.700 -0.252 0.000 2.463 296 N HA -0.028 4.712 4.740 -0.001 0.000 0.181 296 N C 0.625 176.069 175.510 -0.111 0.000 1.078 296 N CA 0.861 53.828 53.050 -0.138 0.000 0.902 296 N CB -0.176 38.248 38.487 -0.104 0.000 0.970 296 N HN 0.611 nan 8.380 nan 0.000 0.451 297 D N 1.558 121.875 120.400 -0.139 0.000 2.402 297 D HA 0.081 4.721 4.640 -0.001 0.000 0.235 297 D C 0.777 177.027 176.300 -0.083 0.000 1.226 297 D CA -0.050 53.891 54.000 -0.099 0.000 0.918 297 D CB 0.516 41.252 40.800 -0.107 0.000 1.043 297 D HN 0.017 nan 8.370 nan 0.000 0.506 298 K N 2.112 122.478 120.400 -0.057 0.000 2.103 298 K HA -0.196 4.124 4.320 -0.001 0.000 0.207 298 K C 1.832 178.412 176.600 -0.032 0.000 1.048 298 K CA 1.144 57.408 56.287 -0.039 0.000 0.930 298 K CB 0.180 32.668 32.500 -0.021 0.000 0.716 298 K HN 0.522 nan 8.250 nan 0.000 0.444 299 Q N 0.907 120.687 119.800 -0.033 0.000 2.050 299 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 299 Q C 2.135 178.108 176.000 -0.045 0.000 0.980 299 Q CA 1.404 57.190 55.803 -0.029 0.000 0.840 299 Q CB -0.143 28.578 28.738 -0.029 0.000 0.898 299 Q HN 0.239 nan 8.270 nan 0.000 0.424 300 K N 0.754 121.116 120.400 -0.063 0.000 2.148 300 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 300 K C 1.982 178.511 176.600 -0.119 0.000 1.050 300 K CA 0.603 56.839 56.287 -0.085 0.000 0.942 300 K CB 0.067 32.513 32.500 -0.090 0.000 0.724 300 K HN 0.133 nan 8.250 nan 0.000 0.446 301 L N 0.646 121.804 121.223 -0.108 0.000 2.044 301 L HA -0.170 4.170 4.340 -0.001 0.000 0.205 301 L C 2.227 179.020 176.870 -0.128 0.000 1.075 301 L CA 1.364 56.125 54.840 -0.132 0.000 0.747 301 L CB -0.325 41.703 42.059 -0.051 0.000 0.903 301 L HN 0.122 nan 8.230 nan 0.000 0.435 302 K N -0.135 120.237 120.400 -0.046 0.000 2.160 302 K HA -0.237 4.083 4.320 -0.001 0.000 0.206 302 K C 1.933 178.530 176.600 -0.005 0.000 1.047 302 K CA 1.173 57.475 56.287 0.025 0.000 0.930 302 K CB -0.338 32.226 32.500 0.106 0.000 0.720 302 K HN 0.090 nan 8.250 nan 0.000 0.450 303 L N 1.512 122.702 121.223 -0.056 0.000 2.353 303 L HA -0.159 4.180 4.340 -0.001 0.000 0.220 303 L C 1.930 178.730 176.870 -0.117 0.000 1.133 303 L CA 1.577 56.376 54.840 -0.069 0.000 0.798 303 L CB -0.270 41.745 42.059 -0.074 0.000 0.922 303 L HN 0.142 nan 8.230 nan 0.000 0.445 304 Q N -0.609 119.061 119.800 -0.217 0.000 2.297 304 Q HA -0.002 4.338 4.340 -0.001 0.000 0.204 304 Q C 1.446 177.343 176.000 -0.171 0.000 0.962 304 Q CA 0.832 56.441 55.803 -0.324 0.000 0.879 304 Q CB -0.035 28.195 28.738 -0.846 0.000 0.947 304 Q HN 0.401 nan 8.270 nan 0.000 0.462 305 R N 0.558 121.007 120.500 -0.084 0.000 2.472 305 R HA 0.132 4.472 4.340 -0.001 0.000 0.279 305 R C -0.384 175.948 176.300 0.053 0.000 0.953 305 R CA -0.122 55.979 56.100 0.002 0.000 1.088 305 R CB 0.388 30.698 30.300 0.016 0.000 1.197 305 R HN 0.322 nan 8.270 nan 0.000 0.536 306 E N 0.503 120.719 120.200 0.027 0.000 2.228 306 E HA -0.276 4.074 4.350 -0.001 0.000 0.213 306 E C -1.001 175.649 176.600 0.083 0.000 1.282 306 E CA 0.624 57.043 56.400 0.032 0.000 0.707 306 E CB -1.616 28.091 29.700 0.012 0.000 1.150 306 E HN 0.291 nan 8.360 nan 0.000 0.362 307 Y N 0.466 120.743 120.300 -0.038 0.000 2.328 307 Y HA 0.296 4.845 4.550 -0.001 0.000 0.337 307 Y C 0.739 176.622 175.900 -0.028 0.000 1.008 307 Y CA -0.540 57.543 58.100 -0.028 0.000 1.129 307 Y CB 1.094 39.538 38.460 -0.027 0.000 1.185 307 Y HN -0.051 nan 8.280 nan 0.000 0.476 308 Q N 3.936 123.407 119.800 -0.548 0.000 2.155 308 Q HA 0.317 4.657 4.340 -0.001 0.000 0.220 308 Q C 0.703 176.345 176.000 -0.595 0.000 0.819 308 Q CA 0.052 55.595 55.803 -0.433 0.000 1.032 308 Q CB 1.177 29.779 28.738 -0.225 0.000 1.151 308 Q HN 0.889 nan 8.270 nan 0.000 0.487 309 G N 0.434 108.476 108.800 -1.263 0.000 2.489 309 G HA2 0.180 4.140 3.960 -0.001 0.000 0.271 309 G HA3 0.180 4.140 3.960 -0.001 0.000 0.271 309 G C 0.078 174.837 174.900 -0.236 0.000 1.427 309 G CA -0.429 44.252 45.100 -0.698 0.000 1.057 309 G HN 0.197 nan 8.290 nan 0.000 0.532 310 N N 0.102 118.804 118.700 0.004 0.000 2.687 310 N HA 0.407 5.147 4.740 -0.001 0.000 0.275 310 N C -0.209 175.347 175.510 0.076 0.000 1.789 310 N CA 0.391 53.472 53.050 0.052 0.000 0.806 310 N CB 1.223 39.709 38.487 -0.002 0.000 1.256 310 N HN 1.122 nan 8.380 nan 0.000 0.500 311 G N 1.171 110.045 108.800 0.124 0.000 3.220 311 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.636 311 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.636 311 G C -1.207 173.795 174.900 0.169 0.000 1.226 311 G CA -0.817 44.473 45.100 0.317 0.000 1.177 311 G HN 0.170 nan 8.290 nan 0.000 0.527 312 E N 0.332 120.519 120.200 -0.023 0.000 2.321 312 E HA 0.548 4.898 4.350 -0.001 0.000 0.278 312 E C -0.733 175.752 176.600 -0.191 0.000 0.902 312 E CA -0.943 55.411 56.400 -0.078 0.000 0.758 312 E CB 3.157 32.816 29.700 -0.068 0.000 1.213 312 E HN 0.374 nan 8.360 nan 0.000 0.426 313 V N 2.848 122.686 119.914 -0.126 0.000 2.513 313 V HA 0.444 4.563 4.120 -0.001 0.000 0.299 313 V C -0.268 175.830 176.094 0.008 0.000 1.035 313 V CA -0.590 61.650 62.300 -0.099 0.000 0.889 313 V CB 1.657 33.433 31.823 -0.078 0.000 0.988 313 V HN 0.517 nan 8.190 nan 0.000 0.440 314 K N 1.933 122.370 120.400 0.062 0.000 2.426 314 K HA 0.425 4.744 4.320 -0.001 0.000 0.251 314 K C -1.357 175.316 176.600 0.122 0.000 0.941 314 K CA -0.927 55.427 56.287 0.110 0.000 0.808 314 K CB 2.437 35.022 32.500 0.141 0.000 1.265 314 K HN 0.650 nan 8.250 nan 0.000 0.432 315 D N 2.636 123.092 120.400 0.094 0.000 2.339 315 D HA 0.218 4.858 4.640 -0.001 0.000 0.241 315 D C -0.879 175.407 176.300 -0.023 0.000 1.183 315 D CA -0.330 53.620 54.000 -0.084 0.000 0.859 315 D CB 0.720 41.523 40.800 0.004 0.000 1.067 315 D HN 0.303 nan 8.370 nan 0.000 0.484 316 V N 2.401 122.255 119.914 -0.100 0.000 2.823 316 V HA 0.690 4.809 4.120 -0.001 0.000 0.312 316 V C -2.254 173.779 176.094 -0.103 0.000 1.072 316 V CA -1.777 60.477 62.300 -0.075 0.000 0.937 316 V CB 2.291 34.062 31.823 -0.087 0.000 1.013 316 V HN 0.301 nan 8.190 nan 0.000 0.430 317 P HA 0.184 nan 4.420 nan 0.000 0.253 317 P C 1.167 178.435 177.300 -0.054 0.000 1.260 317 P CA 0.845 63.894 63.100 -0.086 0.000 0.800 317 P CB 0.609 32.259 31.700 -0.083 0.000 1.162 318 A N 1.603 124.400 122.820 -0.040 0.000 1.948 318 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 318 A C 2.188 179.732 177.584 -0.067 0.000 1.177 318 A CA 2.321 54.310 52.037 -0.079 0.000 0.636 318 A CB -1.299 17.665 19.000 -0.060 0.000 0.815 318 A HN 0.410 nan 8.150 nan 0.000 0.449 319 S N -1.763 113.995 115.700 0.097 0.000 2.577 319 S HA 0.429 4.898 4.470 -0.001 0.000 0.219 319 S C 0.626 175.288 174.600 0.103 0.000 0.962 319 S CA -0.357 57.949 58.200 0.177 0.000 0.921 319 S CB -0.345 63.015 63.200 0.267 0.000 0.789 319 S HN 0.449 nan 8.310 nan 0.000 0.497 320 M N 2.139 121.760 119.600 0.034 0.000 2.197 320 M HA 0.304 4.784 4.480 -0.001 0.000 0.305 320 M C -0.337 175.978 176.300 0.026 0.000 1.162 320 M CA -0.475 54.832 55.300 0.012 0.000 1.099 320 M CB 0.356 32.904 32.600 -0.088 0.000 1.430 320 M HN 0.083 nan 8.290 nan 0.000 0.481 321 D N 1.585 122.004 120.400 0.033 0.000 2.372 321 D HA 0.077 4.716 4.640 -0.001 0.000 0.243 321 D C -0.051 176.266 176.300 0.028 0.000 1.121 321 D CA 0.433 54.458 54.000 0.042 0.000 0.898 321 D CB 0.335 41.166 40.800 0.051 0.000 1.202 321 D HN 0.530 nan 8.370 nan 0.000 0.428 322 N N -0.214 118.511 118.700 0.041 0.000 2.780 322 N HA -0.148 4.591 4.740 -0.001 0.000 0.248 322 N C -1.163 174.364 175.510 0.028 0.000 1.102 322 N CA 0.362 53.434 53.050 0.037 0.000 0.697 322 N CB -1.145 37.358 38.487 0.027 0.000 1.028 322 N HN 0.127 nan 8.380 nan 0.000 0.554 323 V N 0.454 120.388 119.914 0.033 0.000 2.604 323 V HA 0.422 4.541 4.120 -0.001 0.000 0.305 323 V C 0.498 176.621 176.094 0.049 0.000 1.043 323 V CA -0.864 61.449 62.300 0.021 0.000 0.888 323 V CB 2.603 34.420 31.823 -0.010 0.000 0.995 323 V HN -0.056 nan 8.190 nan 0.000 0.429 324 V N 3.677 123.625 119.914 0.057 0.000 2.368 324 V HA 0.279 4.399 4.120 -0.001 0.000 0.266 324 V C 0.459 176.576 176.094 0.038 0.000 1.045 324 V CA -0.061 62.305 62.300 0.111 0.000 0.899 324 V CB 1.287 33.178 31.823 0.113 0.000 1.006 324 V HN 0.981 nan 8.190 nan 0.000 0.470 325 T N 5.323 119.868 114.554 -0.016 0.000 2.744 325 T HA 0.467 4.817 4.350 -0.001 0.000 0.291 325 T C -0.144 174.498 174.700 -0.097 0.000 0.957 325 T CA -0.294 61.722 62.100 -0.140 0.000 1.002 325 T CB 1.259 69.904 68.868 -0.371 0.000 0.919 325 T HN 0.333 nan 8.240 nan 0.000 0.468 326 V N 3.414 123.295 119.914 -0.054 0.000 2.384 326 V HA 0.657 4.777 4.120 -0.001 0.000 0.287 326 V C 0.876 176.979 176.094 0.016 0.000 1.020 326 V CA -0.793 61.507 62.300 0.001 0.000 0.850 326 V CB 1.420 33.267 31.823 0.039 0.000 0.987 326 V HN 1.007 nan 8.190 nan 0.000 0.436 327 G N 2.595 111.406 108.800 0.019 0.000 2.502 327 G HA2 0.521 4.480 3.960 -0.001 0.000 0.305 327 G HA3 0.521 4.480 3.960 -0.001 0.000 0.305 327 G C -0.341 174.594 174.900 0.058 0.000 1.190 327 G CA -0.359 44.771 45.100 0.051 0.000 0.933 327 G HN 0.720 nan 8.290 nan 0.000 0.503 328 S N -0.954 114.781 115.700 0.058 0.000 2.472 328 S HA 0.714 5.183 4.470 -0.001 0.000 0.303 328 S C 0.247 174.833 174.600 -0.024 0.000 1.099 328 S CA -0.334 57.906 58.200 0.067 0.000 1.077 328 S CB 1.129 64.445 63.200 0.193 0.000 1.031 328 S HN 1.040 nan 8.310 nan 0.000 0.487 329 T N 1.387 115.972 114.554 0.053 0.000 2.940 329 T HA 0.623 4.972 4.350 -0.001 0.000 0.288 329 T C -0.365 174.399 174.700 0.107 0.000 1.033 329 T CA -0.839 61.302 62.100 0.068 0.000 1.033 329 T CB 1.204 70.167 68.868 0.157 0.000 1.079 329 T HN 0.688 nan 8.240 nan 0.000 0.496 330 D N 0.433 120.866 120.400 0.055 0.000 2.507 330 D HA 0.106 4.746 4.640 -0.001 0.000 0.280 330 D C 1.524 177.851 176.300 0.045 0.000 1.219 330 D CA -0.653 53.381 54.000 0.056 0.000 1.085 330 D CB 0.331 41.079 40.800 -0.087 0.000 1.134 330 D HN 0.538 nan 8.370 nan 0.000 0.583 331 Q N -0.308 119.314 119.800 -0.296 0.000 2.369 331 Q HA -0.123 4.217 4.340 -0.001 0.000 0.206 331 Q C 0.557 176.422 176.000 -0.226 0.000 0.963 331 Q CA 1.192 56.631 55.803 -0.607 0.000 0.894 331 Q CB -0.361 27.641 28.738 -1.227 0.000 0.965 331 Q HN 0.531 nan 8.270 nan 0.000 0.475 332 K N 0.694 121.009 120.400 -0.141 0.000 2.446 332 K HA 0.212 4.532 4.320 -0.001 0.000 0.203 332 K C -0.101 176.482 176.600 -0.028 0.000 1.027 332 K CA 0.229 56.470 56.287 -0.077 0.000 1.166 332 K CB 0.383 32.833 32.500 -0.084 0.000 0.869 332 K HN 0.072 nan 8.250 nan 0.000 0.504 333 S N 0.880 116.590 115.700 0.016 0.000 3.270 333 S HA -0.127 4.343 4.470 -0.001 0.000 0.293 333 S C -0.094 174.552 174.600 0.076 0.000 1.278 333 S CA 0.702 58.932 58.200 0.049 0.000 1.038 333 S CB -1.032 62.171 63.200 0.005 0.000 1.218 333 S HN 0.486 nan 8.310 nan 0.000 0.659 334 N N 0.773 119.510 118.700 0.062 0.000 2.515 334 N HA 0.485 5.224 4.740 -0.001 0.000 0.279 334 N C -0.150 175.411 175.510 0.085 0.000 1.164 334 N CA -0.651 52.468 53.050 0.114 0.000 0.982 334 N CB 0.439 38.930 38.487 0.007 0.000 1.170 334 N HN 0.274 nan 8.380 nan 0.000 0.474 335 L N 1.101 122.332 121.223 0.014 0.000 2.499 335 L HA 0.025 4.365 4.340 -0.001 0.000 0.273 335 L C 0.187 176.898 176.870 -0.266 0.000 1.195 335 L CA 0.483 55.174 54.840 -0.248 0.000 0.882 335 L CB 0.045 41.781 42.059 -0.538 0.000 1.133 335 L HN 0.441 nan 8.230 nan 0.000 0.483 336 S N 3.854 119.343 115.700 -0.351 0.000 2.560 336 S HA 0.005 4.475 4.470 -0.001 0.000 0.284 336 S C 1.209 175.475 174.600 -0.556 0.000 1.327 336 S CA -0.064 57.775 58.200 -0.602 0.000 1.055 336 S CB 0.626 63.104 63.200 -1.203 0.000 0.868 336 S HN 0.769 nan 8.310 nan 0.000 0.506 337 E N 3.153 123.098 120.200 -0.424 0.000 2.204 337 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 337 E C 1.248 177.807 176.600 -0.068 0.000 0.990 337 E CA 1.343 57.630 56.400 -0.187 0.000 0.821 337 E CB -0.455 29.208 29.700 -0.062 0.000 0.750 337 E HN 0.857 nan 8.360 nan 0.000 0.477 338 F N 0.652 120.653 119.950 0.085 0.000 2.789 338 F HA 0.365 4.892 4.527 -0.001 0.000 0.300 338 F C 1.117 176.994 175.800 0.127 0.000 1.132 338 F CA -0.418 57.651 58.000 0.115 0.000 1.404 338 F CB -0.029 39.064 39.000 0.154 0.000 1.114 338 F HN -0.195 nan 8.300 nan 0.000 0.584 339 S N 1.812 117.524 115.700 0.020 0.000 2.505 339 S HA 0.180 4.650 4.470 -0.001 0.000 0.276 339 S C 0.193 174.958 174.600 0.274 0.000 1.274 339 S CA -0.709 57.593 58.200 0.169 0.000 1.053 339 S CB -0.125 63.071 63.200 -0.007 0.000 0.919 339 S HN 0.270 nan 8.310 nan 0.000 0.490 340 N N 2.946 121.830 118.700 0.307 0.000 2.340 340 N HA 0.486 5.226 4.740 -0.001 0.000 0.236 340 N C -0.288 175.465 175.510 0.406 0.000 1.296 340 N CA 0.238 53.446 53.050 0.262 0.000 0.896 340 N CB 0.103 38.697 38.487 0.178 0.000 1.127 340 N HN 0.656 nan 8.380 nan 0.000 0.442 341 F N -3.394 116.556 119.950 0.001 0.000 3.052 341 F HA 0.802 5.328 4.527 -0.000 0.000 0.323 341 F C -0.013 175.742 175.800 -0.074 0.000 1.178 341 F CA -0.779 57.258 58.000 0.062 0.000 0.892 341 F CB 0.923 39.901 39.000 -0.037 0.000 1.416 341 F HN 0.650 nan 8.300 nan 0.000 0.488 342 G N 0.439 109.322 108.800 0.138 0.000 2.333 342 G HA2 0.303 4.263 3.960 -0.001 0.000 0.330 342 G HA3 0.303 4.263 3.960 -0.001 0.000 0.330 342 G C -1.649 173.352 174.900 0.170 0.000 1.465 342 G CA -0.965 44.134 45.100 -0.002 0.000 0.996 342 G HN 0.840 nan 8.290 nan 0.000 0.655 343 M N 1.587 121.264 119.600 0.127 0.000 2.250 343 M HA 0.149 4.628 4.480 -0.001 0.000 0.337 343 M C 0.824 177.220 176.300 0.159 0.000 1.161 343 M CA 0.304 55.696 55.300 0.153 0.000 1.088 343 M CB 0.038 32.689 32.600 0.084 0.000 1.639 343 M HN 0.651 nan 8.290 nan 0.000 0.447 344 N N 1.016 119.826 118.700 0.183 0.000 2.735 344 N HA -0.260 4.479 4.740 -0.001 0.000 0.248 344 N C -0.814 174.833 175.510 0.228 0.000 1.083 344 N CA 1.320 54.468 53.050 0.164 0.000 0.703 344 N CB -1.310 37.237 38.487 0.101 0.000 1.005 344 N HN 0.868 nan 8.380 nan 0.000 0.550 345 Y N -0.546 119.802 120.300 0.081 0.000 3.261 345 Y HA 0.148 4.698 4.550 -0.001 0.000 0.157 345 Y C 0.358 176.285 175.900 0.045 0.000 0.889 345 Y CA 0.630 58.761 58.100 0.052 0.000 1.869 345 Y CB -0.016 38.457 38.460 0.023 0.000 1.379 345 Y HN -0.053 nan 8.280 nan 0.000 0.306 346 T N 3.752 118.374 114.554 0.114 0.000 2.867 346 T HA 0.054 4.403 4.350 -0.001 0.000 0.297 346 T C -0.036 174.560 174.700 -0.175 0.000 0.989 346 T CA 0.651 62.705 62.100 -0.076 0.000 1.159 346 T CB 0.437 69.316 68.868 0.018 0.000 0.928 346 T HN 0.374 nan 8.240 nan 0.000 0.538 347 D N 1.666 121.954 120.400 -0.186 0.000 2.380 347 D HA 0.308 4.948 4.640 -0.001 0.000 0.212 347 D C 0.611 176.735 176.300 -0.293 0.000 1.021 347 D CA 0.345 54.192 54.000 -0.256 0.000 0.884 347 D CB 0.913 41.683 40.800 -0.050 0.000 1.001 347 D HN 0.453 nan 8.370 nan 0.000 0.506 348 I N -0.665 119.829 120.570 -0.127 0.000 3.021 348 I HA 0.467 4.636 4.170 -0.001 0.000 0.305 348 I C -2.102 174.018 176.117 0.005 0.000 1.434 348 I CA -0.781 60.504 61.300 -0.025 0.000 0.969 348 I CB 2.061 40.140 38.000 0.132 0.000 1.328 348 I HN -0.143 nan 8.210 nan 0.000 0.486 349 A N 3.670 126.522 122.820 0.053 0.000 2.435 349 A HA 1.006 5.326 4.320 -0.001 0.000 0.304 349 A C -1.369 176.270 177.584 0.092 0.000 1.064 349 A CA -0.024 52.058 52.037 0.075 0.000 0.727 349 A CB 1.759 20.833 19.000 0.122 0.000 1.284 349 A HN 1.157 nan 8.150 nan 0.000 0.415 350 A N 1.574 124.447 122.820 0.088 0.000 2.515 350 A HA 0.918 5.238 4.320 -0.001 0.000 0.296 350 A C -3.145 174.496 177.584 0.095 0.000 1.094 350 A CA -1.880 50.208 52.037 0.084 0.000 0.718 350 A CB 1.199 20.238 19.000 0.065 0.000 1.307 350 A HN 0.478 nan 8.150 nan 0.000 0.408 351 P HA 0.236 nan 4.420 nan 0.000 0.266 351 P C 0.650 178.002 177.300 0.088 0.000 1.215 351 P CA 0.801 63.975 63.100 0.123 0.000 0.763 351 P CB 0.838 32.571 31.700 0.056 0.000 0.806 352 G N 2.178 111.086 108.800 0.181 0.000 3.146 352 G HA2 0.502 4.462 3.960 -0.001 0.000 0.238 352 G HA3 0.502 4.462 3.960 -0.001 0.000 0.238 352 G C 0.460 175.567 174.900 0.345 0.000 1.022 352 G CA 0.318 45.554 45.100 0.226 0.000 0.880 352 G HN 0.858 nan 8.290 nan 0.000 0.533 353 G N -0.821 108.209 108.800 0.384 0.000 2.549 353 G HA2 0.373 4.333 3.960 -0.001 0.000 0.404 353 G HA3 0.373 4.333 3.960 -0.001 0.000 0.404 353 G C -0.517 174.524 174.900 0.235 0.000 1.292 353 G CA 0.250 45.586 45.100 0.393 0.000 0.935 353 G HN 1.448 nan 8.290 nan 0.000 0.512 354 S N -2.202 113.552 115.700 0.090 0.000 2.587 354 S HA 0.739 5.209 4.470 -0.001 0.000 0.269 354 S C -1.129 173.358 174.600 -0.187 0.000 1.154 354 S CA -0.028 58.177 58.200 0.008 0.000 0.824 354 S CB 1.092 64.250 63.200 -0.070 0.000 1.118 354 S HN 1.293 nan 8.310 nan 0.000 0.462 355 F N 1.722 121.810 119.950 0.230 0.000 2.735 355 F HA 0.468 4.995 4.527 -0.001 0.000 0.308 355 F C 1.752 177.555 175.800 0.004 0.000 1.112 355 F CA 0.164 58.233 58.000 0.115 0.000 1.235 355 F CB 0.160 39.178 39.000 0.030 0.000 1.027 355 F HN 0.695 nan 8.300 nan 0.000 0.528 356 A N -0.358 122.503 122.820 0.067 0.000 1.883 356 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 356 A C 1.816 179.365 177.584 -0.058 0.000 1.186 356 A CA 1.899 53.894 52.037 -0.071 0.000 0.624 356 A CB -0.957 17.915 19.000 -0.215 0.000 0.822 356 A HN 0.375 nan 8.150 nan 0.000 0.444 357 Y N -0.808 119.533 120.300 0.069 0.000 2.181 357 Y HA -0.142 4.408 4.550 -0.001 0.000 0.288 357 Y C 2.259 178.190 175.900 0.052 0.000 1.146 357 Y CA 1.092 59.240 58.100 0.080 0.000 1.164 357 Y CB -0.856 37.825 38.460 0.369 0.000 0.982 357 Y HN 0.336 nan 8.280 nan 0.000 0.515 358 L N 0.654 121.954 121.223 0.129 0.000 2.012 358 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 358 L C 1.822 178.588 176.870 -0.174 0.000 1.073 358 L CA 1.915 56.546 54.840 -0.349 0.000 0.748 358 L CB -0.937 40.535 42.059 -0.977 0.000 0.891 358 L HN 0.135 nan 8.230 nan 0.000 0.431 359 N N -0.531 118.094 118.700 -0.126 0.000 2.244 359 N HA -0.219 4.520 4.740 -0.001 0.000 0.183 359 N C 1.771 177.191 175.510 -0.150 0.000 1.016 359 N CA 1.430 54.408 53.050 -0.120 0.000 0.866 359 N CB -0.210 38.227 38.487 -0.085 0.000 0.980 359 N HN 0.648 nan 8.380 nan 0.000 0.430 360 Q N -0.677 118.984 119.800 -0.231 0.000 2.163 360 Q HA 0.017 4.357 4.340 -0.001 0.000 0.198 360 Q C 0.502 176.208 176.000 -0.489 0.000 0.954 360 Q CA 0.985 56.521 55.803 -0.445 0.000 0.851 360 Q CB 0.146 28.442 28.738 -0.737 0.000 0.928 360 Q HN 0.207 nan 8.270 nan 0.000 0.459 361 F N -0.278 119.642 119.950 -0.050 0.000 2.682 361 F HA 0.404 4.931 4.527 -0.001 0.000 0.308 361 F C 0.885 176.685 175.800 0.000 0.000 1.093 361 F CA 0.464 58.431 58.000 -0.055 0.000 1.244 361 F CB 0.783 39.684 39.000 -0.165 0.000 1.052 361 F HN 0.162 nan 8.300 nan 0.000 0.573 362 G N 0.397 109.273 108.800 0.126 0.000 2.787 362 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.685 362 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.685 362 G C 0.631 175.628 174.900 0.161 0.000 1.437 362 G CA -0.524 44.629 45.100 0.089 0.000 0.872 362 G HN -0.020 nan 8.290 nan 0.000 0.566 363 V N 0.561 120.547 119.914 0.119 0.000 2.255 363 V HA -0.206 3.914 4.120 -0.001 0.000 0.247 363 V C 2.686 178.958 176.094 0.297 0.000 1.051 363 V CA 2.986 65.415 62.300 0.215 0.000 1.018 363 V CB -0.719 31.183 31.823 0.132 0.000 0.641 363 V HN 0.984 nan 8.190 nan 0.000 0.445 364 D N 0.412 120.928 120.400 0.193 0.000 2.108 364 D HA -0.269 4.370 4.640 -0.001 0.000 0.190 364 D C 2.237 178.645 176.300 0.180 0.000 0.995 364 D CA 2.231 56.326 54.000 0.158 0.000 0.834 364 D CB -0.265 40.598 40.800 0.105 0.000 0.967 364 D HN 0.416 nan 8.370 nan 0.000 0.446 365 K N -1.110 119.402 120.400 0.187 0.000 2.147 365 K HA -0.168 4.151 4.320 -0.001 0.000 0.205 365 K C 2.336 179.125 176.600 0.316 0.000 1.049 365 K CA 1.207 57.602 56.287 0.179 0.000 0.936 365 K CB -0.499 32.065 32.500 0.106 0.000 0.722 365 K HN 0.285 nan 8.250 nan 0.000 0.446 366 W N 1.806 123.213 121.300 0.178 0.000 2.355 366 W HA -0.224 4.436 4.660 -0.001 0.000 0.309 366 W C 1.901 178.529 176.519 0.182 0.000 1.206 366 W CA 2.346 59.833 57.345 0.236 0.000 1.284 366 W CB -0.133 29.447 29.460 0.200 0.000 1.145 366 W HN 0.157 nan 8.180 nan 0.000 0.502 367 M N -0.948 118.736 119.600 0.139 0.000 2.476 367 M HA 0.176 4.656 4.480 -0.001 0.000 0.262 367 M C 0.873 177.146 176.300 -0.044 0.000 1.111 367 M CA 1.443 56.664 55.300 -0.132 0.000 1.127 367 M CB -0.445 32.164 32.600 0.015 0.000 1.376 367 M HN -0.178 nan 8.290 nan 0.000 0.465 368 N N 1.073 119.787 118.700 0.024 0.000 2.282 368 N HA 0.084 4.824 4.740 -0.001 0.000 0.185 368 N C 0.182 175.664 175.510 -0.048 0.000 1.099 368 N CA 0.523 53.573 53.050 -0.000 0.000 0.878 368 N CB 0.414 38.914 38.487 0.021 0.000 0.993 368 N HN 0.593 nan 8.380 nan 0.000 0.481 369 E N -0.244 119.922 120.200 -0.057 0.000 2.569 369 E HA 0.263 4.613 4.350 -0.001 0.000 0.205 369 E C 0.363 176.709 176.600 -0.423 0.000 1.006 369 E CA -0.257 56.030 56.400 -0.187 0.000 0.985 369 E CB 0.547 30.173 29.700 -0.124 0.000 1.060 369 E HN 0.253 nan 8.360 nan 0.000 0.460 370 G N 0.807 109.431 108.800 -0.293 0.000 2.179 370 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.260 370 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.260 370 G C 0.630 175.340 174.900 -0.318 0.000 0.977 370 G CA 0.471 45.382 45.100 -0.315 0.000 0.641 370 G HN 0.357 nan 8.290 nan 0.000 0.533 371 Y N -0.202 119.945 120.300 -0.254 0.000 2.200 371 Y HA 0.076 4.625 4.550 -0.001 0.000 0.290 371 Y C 3.059 178.808 175.900 -0.251 0.000 1.137 371 Y CA 1.983 59.903 58.100 -0.300 0.000 1.163 371 Y CB -0.512 37.806 38.460 -0.237 0.000 0.988 371 Y HN 0.370 nan 8.280 nan 0.000 0.518 372 M N -0.144 119.079 119.600 -0.628 0.000 2.108 372 M HA -0.333 4.147 4.480 -0.001 0.000 0.257 372 M C 1.727 177.682 176.300 -0.574 0.000 1.071 372 M CA 2.235 56.952 55.300 -0.972 0.000 1.093 372 M CB -0.339 31.201 32.600 -1.768 0.000 1.345 372 M HN 0.385 nan 8.290 nan 0.000 0.403 373 H N -0.090 118.663 119.070 -0.528 0.000 2.421 373 H HA -0.060 4.495 4.556 -0.001 0.000 0.298 373 H C 1.864 177.200 175.328 0.013 0.000 1.087 373 H CA 1.658 57.452 56.048 -0.423 0.000 1.330 373 H CB -0.147 29.402 29.762 -0.355 0.000 1.388 373 H HN 0.461 nan 8.280 nan 0.000 0.526 374 K N 0.176 120.610 120.400 0.057 0.000 2.167 374 K HA -0.076 4.244 4.320 -0.001 0.000 0.203 374 K C 1.626 178.091 176.600 -0.226 0.000 1.052 374 K CA 1.421 57.664 56.287 -0.073 0.000 0.956 374 K CB 0.268 32.769 32.500 0.001 0.000 0.735 374 K HN 0.599 nan 8.250 nan 0.000 0.451 375 E N -0.232 120.047 120.200 0.130 0.000 2.511 375 E HA 0.093 4.443 4.350 -0.001 0.000 0.209 375 E C -0.040 176.800 176.600 0.400 0.000 0.986 375 E CA -0.240 56.249 56.400 0.150 0.000 0.974 375 E CB 0.314 30.149 29.700 0.224 0.000 1.030 375 E HN 0.001 nan 8.360 nan 0.000 0.490 376 N N 0.855 119.852 118.700 0.495 0.000 2.459 376 N HA 0.350 5.090 4.740 -0.001 0.000 0.288 376 N C -0.778 175.082 175.510 0.582 0.000 1.186 376 N CA -0.665 52.667 53.050 0.470 0.000 0.917 376 N CB 1.160 39.874 38.487 0.378 0.000 1.219 376 N HN 0.022 nan 8.380 nan 0.000 0.525 377 I N 1.717 122.457 120.570 0.283 0.000 2.315 377 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 377 I C -0.057 176.006 176.117 -0.091 0.000 1.006 377 I CA -0.735 60.554 61.300 -0.018 0.000 1.265 377 I CB 0.506 38.450 38.000 -0.094 0.000 1.387 377 I HN 0.317 nan 8.210 nan 0.000 0.475 378 L N 7.134 128.187 121.223 -0.283 0.000 2.313 378 L HA 0.449 4.789 4.340 -0.001 0.000 0.282 378 L C 0.143 176.844 176.870 -0.281 0.000 1.092 378 L CA 1.015 55.528 54.840 -0.544 0.000 0.831 378 L CB 0.851 42.560 42.059 -0.583 0.000 1.159 378 L HN 0.776 nan 8.230 nan 0.000 0.442 379 T N 2.009 116.450 114.554 -0.189 0.000 2.812 379 T HA 0.530 4.880 4.350 -0.001 0.000 0.294 379 T C -0.708 174.005 174.700 0.021 0.000 1.159 379 T CA -0.008 62.041 62.100 -0.086 0.000 1.008 379 T CB 1.124 69.920 68.868 -0.119 0.000 1.289 379 T HN 0.773 nan 8.240 nan 0.000 0.514 380 T N 1.192 115.717 114.554 -0.048 0.000 2.916 380 T HA 0.643 4.993 4.350 -0.001 0.000 0.303 380 T C 0.210 174.806 174.700 -0.173 0.000 1.025 380 T CA -0.535 61.445 62.100 -0.199 0.000 1.142 380 T CB 0.554 69.090 68.868 -0.553 0.000 0.947 380 T HN 0.824 nan 8.240 nan 0.000 0.544 381 A N 2.469 125.215 122.820 -0.124 0.000 2.299 381 A HA 0.594 4.914 4.320 -0.001 0.000 0.332 381 A C 1.009 178.595 177.584 0.002 0.000 1.131 381 A CA -1.034 50.970 52.037 -0.056 0.000 0.844 381 A CB 0.818 19.793 19.000 -0.042 0.000 1.251 381 A HN 0.796 nan 8.150 nan 0.000 0.486 382 N N 0.274 118.970 118.700 -0.006 0.000 2.501 382 N HA -0.091 4.649 4.740 -0.001 0.000 0.195 382 N C 0.515 176.020 175.510 -0.009 0.000 1.213 382 N CA 0.987 54.040 53.050 0.006 0.000 0.864 382 N CB -0.173 38.314 38.487 -0.001 0.000 0.999 382 N HN 0.650 nan 8.380 nan 0.000 0.454 383 N N -1.252 117.431 118.700 -0.029 0.000 2.203 383 N HA 0.183 4.922 4.740 -0.001 0.000 0.207 383 N C 1.007 176.442 175.510 -0.125 0.000 1.130 383 N CA 0.421 53.436 53.050 -0.058 0.000 0.861 383 N CB -0.016 38.444 38.487 -0.045 0.000 1.005 383 N HN 0.037 nan 8.380 nan 0.000 0.507 384 G N -0.133 108.565 108.800 -0.170 0.000 2.176 384 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.253 384 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.253 384 G C 0.426 174.917 174.900 -0.681 0.000 0.979 384 G CA 0.516 45.319 45.100 -0.496 0.000 0.641 384 G HN 0.509 nan 8.290 nan 0.000 0.530 385 R N -1.590 118.662 120.500 -0.414 0.000 3.006 385 R HA 0.746 5.085 4.340 -0.001 0.000 0.150 385 R C -0.361 175.425 176.300 -0.856 0.000 1.285 385 R CA -0.609 55.148 56.100 -0.572 0.000 0.813 385 R CB 0.459 30.653 30.300 -0.177 0.000 1.582 385 R HN 0.203 nan 8.270 nan 0.000 0.441 386 Y N -0.480 119.853 120.300 0.055 0.000 2.605 386 Y HA 0.656 5.205 4.550 -0.001 0.000 0.343 386 Y C -0.401 175.478 175.900 -0.035 0.000 1.036 386 Y CA -0.940 57.155 58.100 -0.009 0.000 1.065 386 Y CB 1.859 40.283 38.460 -0.060 0.000 1.288 386 Y HN 0.303 nan 8.280 nan 0.000 0.481 387 I N 0.234 120.831 120.570 0.045 0.000 2.918 387 I HA 0.418 4.588 4.170 -0.001 0.000 0.301 387 I C -2.002 174.064 176.117 -0.086 0.000 1.312 387 I CA -0.947 60.368 61.300 0.026 0.000 1.007 387 I CB 2.112 40.140 38.000 0.045 0.000 1.281 387 I HN 0.583 nan 8.210 nan 0.000 0.440 388 Y N 5.570 125.911 120.300 0.068 0.000 2.335 388 Y HA 0.511 5.060 4.550 -0.001 0.000 0.339 388 Y C 0.149 176.122 175.900 0.121 0.000 0.987 388 Y CA -0.123 58.015 58.100 0.063 0.000 1.140 388 Y CB 1.140 39.597 38.460 -0.006 0.000 1.173 388 Y HN 0.421 nan 8.280 nan 0.000 0.486 389 Q N 1.684 121.621 119.800 0.229 0.000 2.683 389 Q HA 0.901 5.241 4.340 -0.001 0.000 0.302 389 Q C -1.323 174.779 176.000 0.170 0.000 1.042 389 Q CA -1.272 54.662 55.803 0.218 0.000 0.773 389 Q CB 2.761 31.574 28.738 0.125 0.000 1.508 389 Q HN 0.653 nan 8.270 nan 0.000 0.459 390 A N -0.782 122.119 122.820 0.136 0.000 2.587 390 A HA 0.949 5.268 4.320 -0.001 0.000 0.293 390 A C -0.749 176.793 177.584 -0.071 0.000 1.087 390 A CA 0.028 52.080 52.037 0.025 0.000 0.692 390 A CB 2.125 20.971 19.000 -0.256 0.000 1.291 390 A HN 0.897 nan 8.150 nan 0.000 0.407 391 G N -0.983 107.793 108.800 -0.039 0.000 2.333 391 G HA2 0.483 4.443 3.960 -0.001 0.000 0.330 391 G HA3 0.483 4.443 3.960 -0.001 0.000 0.330 391 G C 0.378 175.404 174.900 0.211 0.000 1.465 391 G CA 0.723 45.734 45.100 -0.148 0.000 0.996 391 G HN 1.901 nan 8.290 nan 0.000 0.655 392 T N -1.729 112.992 114.554 0.278 0.000 2.881 392 T HA -0.095 4.255 4.350 -0.001 0.000 0.270 392 T C 2.651 177.443 174.700 0.153 0.000 1.068 392 T CA 2.516 64.763 62.100 0.245 0.000 1.131 392 T CB -0.374 68.631 68.868 0.229 0.000 0.871 392 T HN 1.807 nan 8.240 nan 0.000 0.479 393 S N 1.472 117.258 115.700 0.143 0.000 2.474 393 S HA 0.092 4.562 4.470 -0.001 0.000 0.235 393 S C 1.851 176.482 174.600 0.052 0.000 0.997 393 S CA 0.497 58.780 58.200 0.138 0.000 0.949 393 S CB -0.767 62.611 63.200 0.297 0.000 0.766 393 S HN 0.602 nan 8.310 nan 0.000 0.517 394 L N 0.033 121.286 121.223 0.050 0.000 2.513 394 L HA 0.364 4.704 4.340 -0.001 0.000 0.222 394 L C 2.813 179.693 176.870 0.017 0.000 1.096 394 L CA 0.634 55.475 54.840 0.001 0.000 0.857 394 L CB -0.464 41.591 42.059 -0.006 0.000 1.026 394 L HN 0.424 nan 8.230 nan 0.000 0.469 395 A N 0.032 122.890 122.820 0.064 0.000 1.935 395 A HA -0.075 4.245 4.320 -0.001 0.000 0.214 395 A C 2.305 179.920 177.584 0.051 0.000 1.178 395 A CA 1.592 53.667 52.037 0.063 0.000 0.640 395 A CB -0.581 18.480 19.000 0.101 0.000 0.825 395 A HN 0.258 nan 8.150 nan 0.000 0.447 396 T N 1.178 115.765 114.554 0.056 0.000 2.746 396 T HA -0.080 4.269 4.350 -0.001 0.000 0.267 396 T C -0.408 174.314 174.700 0.036 0.000 1.039 396 T CA 1.688 63.818 62.100 0.050 0.000 1.142 396 T CB -1.097 67.806 68.868 0.058 0.000 0.866 396 T HN 0.455 nan 8.240 nan 0.000 0.444 397 P HA -0.036 nan 4.420 nan 0.000 0.222 397 P C 1.132 178.437 177.300 0.008 0.000 1.147 397 P CA 1.119 64.222 63.100 0.005 0.000 0.790 397 P CB -0.043 31.637 31.700 -0.033 0.000 0.780 398 K N -0.275 120.132 120.400 0.012 0.000 2.057 398 K HA -0.048 4.272 4.320 -0.001 0.000 0.206 398 K C 2.086 178.706 176.600 0.033 0.000 1.050 398 K CA 1.120 57.419 56.287 0.020 0.000 0.935 398 K CB -0.612 31.899 32.500 0.017 0.000 0.715 398 K HN 0.017 nan 8.250 nan 0.000 0.439 399 V N 1.009 120.947 119.914 0.041 0.000 2.379 399 V HA -0.202 3.918 4.120 -0.001 0.000 0.245 399 V C 2.140 178.258 176.094 0.040 0.000 1.044 399 V CA 1.693 64.022 62.300 0.049 0.000 1.036 399 V CB -0.249 31.613 31.823 0.064 0.000 0.664 399 V HN 0.240 nan 8.190 nan 0.000 0.453 400 S N 0.797 116.519 115.700 0.038 0.000 2.359 400 S HA -0.151 4.319 4.470 -0.001 0.000 0.224 400 S C 2.124 176.746 174.600 0.038 0.000 1.035 400 S CA 1.511 59.733 58.200 0.038 0.000 1.018 400 S CB -0.828 62.398 63.200 0.043 0.000 0.876 400 S HN 0.683 nan 8.310 nan 0.000 0.448 401 G N 1.402 110.223 108.800 0.035 0.000 2.440 401 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.218 401 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.218 401 G C 1.571 176.492 174.900 0.036 0.000 1.154 401 G CA 1.032 46.155 45.100 0.039 0.000 0.767 401 G HN 0.587 nan 8.290 nan 0.000 0.552 402 A N 0.561 123.400 122.820 0.031 0.000 1.902 402 A HA 0.063 4.383 4.320 -0.001 0.000 0.217 402 A C 2.448 180.048 177.584 0.027 0.000 1.181 402 A CA 1.385 53.438 52.037 0.027 0.000 0.623 402 A CB -0.443 18.576 19.000 0.032 0.000 0.818 402 A HN 0.361 nan 8.150 nan 0.000 0.443 403 L N -0.823 120.414 121.223 0.022 0.000 2.083 403 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 403 L C 3.071 179.955 176.870 0.023 0.000 1.083 403 L CA 0.979 55.827 54.840 0.014 0.000 0.752 403 L CB -0.479 41.581 42.059 0.001 0.000 0.899 403 L HN 0.449 nan 8.230 nan 0.000 0.433 404 A N 0.079 122.917 122.820 0.030 0.000 1.902 404 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 404 A C 2.240 179.838 177.584 0.024 0.000 1.181 404 A CA 1.360 53.417 52.037 0.034 0.000 0.623 404 A CB -0.639 18.389 19.000 0.046 0.000 0.818 404 A HN 0.357 nan 8.150 nan 0.000 0.443 405 L N -0.742 120.493 121.223 0.019 0.000 2.046 405 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 405 L C 2.478 179.340 176.870 -0.013 0.000 1.077 405 L CA 1.250 56.087 54.840 -0.004 0.000 0.747 405 L CB -0.534 41.520 42.059 -0.007 0.000 0.896 405 L HN 0.368 nan 8.230 nan 0.000 0.432 406 I N -0.181 120.414 120.570 0.041 0.000 2.252 406 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 406 I C 2.418 178.610 176.117 0.125 0.000 1.102 406 I CA 1.404 62.786 61.300 0.137 0.000 1.385 406 I CB -0.157 37.917 38.000 0.124 0.000 1.064 406 I HN 0.148 nan 8.210 nan 0.000 0.414 407 I N 0.679 121.284 120.570 0.058 0.000 2.226 407 I HA -0.311 3.859 4.170 -0.001 0.000 0.245 407 I C 1.968 178.089 176.117 0.006 0.000 1.100 407 I CA 1.429 62.757 61.300 0.047 0.000 1.374 407 I CB -0.449 37.573 38.000 0.036 0.000 1.057 407 I HN 0.245 nan 8.210 nan 0.000 0.413 408 D N 0.517 120.901 120.400 -0.027 0.000 2.149 408 D HA -0.162 4.478 4.640 -0.001 0.000 0.201 408 D C 2.065 178.205 176.300 -0.266 0.000 0.972 408 D CA 1.003 54.966 54.000 -0.062 0.000 0.835 408 D CB -0.153 40.637 40.800 -0.017 0.000 0.966 408 D HN 0.105 nan 8.370 nan 0.000 0.476 409 K N -0.004 120.193 120.400 -0.338 0.000 2.057 409 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 409 K C 1.144 177.165 176.600 -0.965 0.000 1.050 409 K CA 1.185 57.081 56.287 -0.653 0.000 0.935 409 K CB -0.259 31.770 32.500 -0.784 0.000 0.715 409 K HN 0.227 nan 8.250 nan 0.000 0.439 410 Y N -0.474 119.617 120.300 -0.348 0.000 2.507 410 Y HA 0.228 4.778 4.550 -0.001 0.000 0.254 410 Y C -0.449 175.335 175.900 -0.193 0.000 1.171 410 Y CA -0.314 57.621 58.100 -0.276 0.000 1.238 410 Y CB 0.232 38.617 38.460 -0.126 0.000 1.148 410 Y HN 0.109 nan 8.280 nan 0.000 0.525 411 H N -0.229 118.890 119.070 0.081 0.000 2.750 411 H HA -0.153 4.402 4.556 -0.001 0.000 0.327 411 H C 0.100 175.477 175.328 0.081 0.000 1.199 411 H CA 0.703 56.787 56.048 0.060 0.000 1.149 411 H CB -1.739 28.049 29.762 0.043 0.000 1.543 411 H HN 0.466 nan 8.280 nan 0.000 0.427 412 L N -0.011 121.300 121.223 0.147 0.000 2.791 412 L HA 0.088 4.428 4.340 -0.001 0.000 0.239 412 L C 1.818 178.740 176.870 0.086 0.000 1.203 412 L CA -0.025 54.893 54.840 0.129 0.000 1.002 412 L CB 0.132 42.254 42.059 0.104 0.000 1.295 412 L HN 0.183 nan 8.230 nan 0.000 0.504 413 E N 0.912 121.155 120.200 0.072 0.000 2.130 413 E HA -0.243 4.107 4.350 -0.001 0.000 0.196 413 E C 1.735 178.314 176.600 -0.035 0.000 0.998 413 E CA 1.484 57.898 56.400 0.023 0.000 0.806 413 E CB 0.084 29.801 29.700 0.028 0.000 0.738 413 E HN 0.347 nan 8.360 nan 0.000 0.459 414 K N -0.473 119.888 120.400 -0.065 0.000 2.296 414 K HA 0.001 4.320 4.320 -0.001 0.000 0.200 414 K C 0.252 176.527 176.600 -0.541 0.000 1.048 414 K CA 0.740 56.867 56.287 -0.266 0.000 0.966 414 K CB 0.348 32.682 32.500 -0.276 0.000 0.754 414 K HN 0.162 nan 8.250 nan 0.000 0.466 415 H N -0.327 118.747 119.070 0.006 0.000 2.380 415 H HA 0.142 4.698 4.556 -0.001 0.000 0.231 415 H C -2.147 173.176 175.328 -0.008 0.000 1.415 415 H CA -1.750 54.297 56.048 -0.003 0.000 1.433 415 H CB 0.956 30.718 29.762 -0.001 0.000 1.544 415 H HN 0.027 nan 8.280 nan 0.000 0.503 416 P HA -0.173 nan 4.420 nan 0.000 0.219 416 P C 1.292 178.594 177.300 0.004 0.000 1.146 416 P CA 1.117 64.227 63.100 0.017 0.000 0.808 416 P CB 0.587 32.283 31.700 -0.006 0.000 0.779 417 D N 0.435 120.845 120.400 0.017 0.000 2.218 417 D HA -0.141 4.499 4.640 -0.001 0.000 0.204 417 D C 1.779 178.059 176.300 -0.033 0.000 0.976 417 D CA 1.089 55.082 54.000 -0.012 0.000 0.853 417 D CB -0.286 40.522 40.800 0.013 0.000 0.939 417 D HN 0.095 nan 8.370 nan 0.000 0.481 418 K N -0.127 120.273 120.400 -0.000 0.000 2.209 418 K HA -0.034 4.286 4.320 -0.001 0.000 0.204 418 K C 2.081 178.644 176.600 -0.062 0.000 1.048 418 K CA 0.959 57.230 56.287 -0.027 0.000 0.940 418 K CB -0.040 32.458 32.500 -0.003 0.000 0.729 418 K HN 0.123 nan 8.250 nan 0.000 0.451 419 A N 1.521 124.312 122.820 -0.049 0.000 1.898 419 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 419 A C 2.094 179.591 177.584 -0.145 0.000 1.181 419 A CA 1.084 53.083 52.037 -0.064 0.000 0.620 419 A CB -0.464 18.520 19.000 -0.026 0.000 0.819 419 A HN 0.141 nan 8.150 nan 0.000 0.442 420 I N -0.272 120.176 120.570 -0.203 0.000 2.179 420 I HA -0.217 3.953 4.170 -0.001 0.000 0.242 420 I C 2.387 178.173 176.117 -0.553 0.000 1.088 420 I CA 1.271 62.310 61.300 -0.435 0.000 1.357 420 I CB -0.357 37.402 38.000 -0.402 0.000 1.051 420 I HN 0.263 nan 8.210 nan 0.000 0.409 421 E N 0.681 120.712 120.200 -0.282 0.000 2.106 421 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 421 E C 2.201 178.741 176.600 -0.099 0.000 0.984 421 E CA 1.003 57.308 56.400 -0.158 0.000 0.806 421 E CB -0.379 29.286 29.700 -0.059 0.000 0.750 421 E HN 0.488 nan 8.360 nan 0.000 0.458 422 L N 0.510 121.674 121.223 -0.097 0.000 2.056 422 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 422 L C 2.437 179.295 176.870 -0.019 0.000 1.078 422 L CA 0.791 55.609 54.840 -0.037 0.000 0.749 422 L CB -0.184 41.777 42.059 -0.164 0.000 0.901 422 L HN 0.118 nan 8.230 nan 0.000 0.433 423 L N -0.915 120.253 121.223 -0.091 0.000 1.989 423 L HA -0.280 4.060 4.340 -0.001 0.000 0.211 423 L C 2.344 179.245 176.870 0.053 0.000 1.071 423 L CA 1.982 56.798 54.840 -0.041 0.000 0.749 423 L CB -0.836 41.155 42.059 -0.113 0.000 0.890 423 L HN 0.234 nan 8.230 nan 0.000 0.431 424 Y N -0.402 119.812 120.300 -0.144 0.000 2.242 424 Y HA -0.145 4.405 4.550 -0.001 0.000 0.291 424 Y C 2.669 178.372 175.900 -0.329 0.000 1.137 424 Y CA 1.069 58.964 58.100 -0.342 0.000 1.181 424 Y CB -0.751 37.288 38.460 -0.702 0.000 0.989 424 Y HN 0.379 nan 8.280 nan 0.000 0.527 425 Q N -1.547 118.191 119.800 -0.104 0.000 2.297 425 Q HA 0.012 4.352 4.340 -0.001 0.000 0.203 425 Q C 1.124 176.844 176.000 -0.468 0.000 0.931 425 Q CA 1.053 56.690 55.803 -0.277 0.000 0.885 425 Q CB 0.123 28.659 28.738 -0.337 0.000 0.991 425 Q HN 0.650 nan 8.270 nan 0.000 0.498 426 H N -1.995 117.062 119.070 -0.021 0.000 3.233 426 H HA 0.322 4.877 4.556 -0.001 0.000 0.263 426 H C 0.829 176.156 175.328 -0.001 0.000 1.168 426 H CA 0.515 56.551 56.048 -0.020 0.000 1.159 426 H CB 0.974 30.697 29.762 -0.065 0.000 1.593 426 H HN 0.180 nan 8.280 nan 0.000 0.580 427 G N 1.544 110.400 108.800 0.094 0.000 3.575 427 G HA2 0.080 4.040 3.960 -0.001 0.000 0.273 427 G HA3 0.080 4.040 3.960 -0.001 0.000 0.273 427 G C 0.492 175.443 174.900 0.085 0.000 1.053 427 G CA 0.224 45.375 45.100 0.085 0.000 0.803 427 G HN 0.287 nan 8.290 nan 0.000 0.528 428 T N -3.023 111.578 114.554 0.078 0.000 2.901 428 T HA 0.632 4.981 4.350 -0.001 0.000 0.293 428 T C -0.189 174.544 174.700 0.056 0.000 1.084 428 T CA -0.472 61.673 62.100 0.075 0.000 1.008 428 T CB 1.861 70.782 68.868 0.090 0.000 1.170 428 T HN 0.072 nan 8.240 nan 0.000 0.509 429 S N 0.009 115.734 115.700 0.041 0.000 2.580 429 S HA 0.313 4.783 4.470 -0.001 0.000 0.274 429 S C 0.299 174.899 174.600 0.001 0.000 1.329 429 S CA -0.556 57.656 58.200 0.019 0.000 1.036 429 S CB 0.089 63.289 63.200 -0.000 0.000 0.919 429 S HN 0.714 nan 8.310 nan 0.000 0.515 430 K N 2.923 123.321 120.400 -0.003 0.000 2.832 430 K HA 0.261 4.581 4.320 -0.001 0.000 0.211 430 K C -0.104 176.475 176.600 -0.035 0.000 1.112 430 K CA -0.280 56.002 56.287 -0.008 0.000 1.108 430 K CB 0.093 32.599 32.500 0.010 0.000 0.899 430 K HN 0.474 nan 8.250 nan 0.000 0.464 431 N N 0.867 119.526 118.700 -0.069 0.000 2.184 431 N HA 0.030 4.769 4.740 -0.001 0.000 0.206 431 N C -0.729 174.672 175.510 -0.182 0.000 1.151 431 N CA 0.129 53.122 53.050 -0.095 0.000 0.878 431 N CB 0.508 38.947 38.487 -0.080 0.000 1.014 431 N HN 0.253 nan 8.380 nan 0.000 0.512 432 N N 1.642 120.186 118.700 -0.260 0.000 2.408 432 N HA 0.286 5.025 4.740 -0.001 0.000 0.280 432 N C -0.436 174.836 175.510 -0.397 0.000 1.002 432 N CA -0.522 52.187 53.050 -0.568 0.000 0.907 432 N CB 1.358 39.362 38.487 -0.804 0.000 1.161 432 N HN -0.036 nan 8.380 nan 0.000 0.488 433 K N 0.731 120.928 120.400 -0.340 0.000 2.575 433 K HA 0.552 4.872 4.320 -0.001 0.000 0.279 433 K C -3.343 173.370 176.600 0.187 0.000 0.969 433 K CA -1.520 54.775 56.287 0.013 0.000 0.868 433 K CB 0.560 33.066 32.500 0.009 0.000 1.457 433 K HN 0.222 nan 8.250 nan 0.000 0.426 434 P HA 0.273 nan 4.420 nan 0.000 0.278 434 P C 0.518 177.959 177.300 0.235 0.000 1.266 434 P CA -0.613 62.598 63.100 0.186 0.000 0.807 434 P CB 0.503 32.287 31.700 0.139 0.000 1.094 435 F N 1.385 121.372 119.950 0.062 0.000 2.161 435 F HA -0.225 4.302 4.527 -0.001 0.000 0.300 435 F C 2.412 178.232 175.800 0.034 0.000 1.089 435 F CA 2.384 60.393 58.000 0.015 0.000 1.282 435 F CB -0.573 38.391 39.000 -0.059 0.000 1.010 435 F HN 0.317 nan 8.300 nan 0.000 0.485 436 S N -0.072 115.805 115.700 0.295 0.000 2.440 436 S HA -0.178 4.292 4.470 -0.001 0.000 0.238 436 S C 1.932 176.655 174.600 0.205 0.000 1.010 436 S CA 1.096 59.450 58.200 0.257 0.000 0.972 436 S CB -0.497 62.848 63.200 0.240 0.000 0.774 436 S HN 0.522 nan 8.310 nan 0.000 0.501 437 R N -0.949 119.571 120.500 0.033 0.000 2.142 437 R HA 0.243 4.582 4.340 -0.001 0.000 0.204 437 R C 1.148 177.183 176.300 -0.442 0.000 1.059 437 R CA 0.774 56.726 56.100 -0.247 0.000 1.055 437 R CB -0.146 29.820 30.300 -0.556 0.000 0.976 437 R HN 0.514 nan 8.270 nan 0.000 0.483 438 Y N 0.261 120.476 120.300 -0.142 0.000 2.444 438 Y HA 0.293 4.843 4.550 -0.001 0.000 0.249 438 Y C 1.467 177.142 175.900 -0.375 0.000 1.134 438 Y CA 0.263 58.247 58.100 -0.192 0.000 1.261 438 Y CB 0.679 39.048 38.460 -0.151 0.000 1.143 438 Y HN 0.265 nan 8.280 nan 0.000 0.523 439 G N 0.824 109.273 108.800 -0.586 0.000 2.550 439 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.277 439 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.277 439 G C 0.704 174.793 174.900 -1.352 0.000 1.190 439 G CA 0.534 44.800 45.100 -1.390 0.000 0.971 439 G HN 0.450 nan 8.290 nan 0.000 0.559 440 H N 2.394 121.003 119.070 -0.768 0.000 2.545 440 H HA 0.307 4.862 4.556 -0.001 0.000 0.282 440 H C 1.648 176.898 175.328 -0.129 0.000 1.020 440 H CA 2.088 57.966 56.048 -0.283 0.000 1.243 440 H CB -0.107 29.552 29.762 -0.171 0.000 1.377 440 H HN 1.729 nan 8.280 nan 0.000 0.581 441 G N 0.444 109.224 108.800 -0.034 0.000 2.347 441 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.341 441 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.341 441 G C -1.168 173.764 174.900 0.053 0.000 1.287 441 G CA -0.751 44.352 45.100 0.006 0.000 0.984 441 G HN 0.194 nan 8.290 nan 0.000 0.526 442 E N -0.462 119.761 120.200 0.038 0.000 2.338 442 E HA 0.402 4.751 4.350 -0.001 0.000 0.272 442 E C 0.464 177.106 176.600 0.070 0.000 1.029 442 E CA -0.760 55.683 56.400 0.072 0.000 0.872 442 E CB 0.852 30.585 29.700 0.056 0.000 1.015 442 E HN 0.679 nan 8.360 nan 0.000 0.417 443 L N 4.533 125.805 121.223 0.082 0.000 2.578 443 L HA -0.014 4.326 4.340 -0.001 0.000 0.279 443 L C -0.579 176.335 176.870 0.074 0.000 1.227 443 L CA 1.124 56.012 54.840 0.080 0.000 0.900 443 L CB 0.491 42.595 42.059 0.075 0.000 1.144 443 L HN 0.484 nan 8.230 nan 0.000 0.496 444 D N 3.720 124.167 120.400 0.077 0.000 2.358 444 D HA 0.166 4.806 4.640 -0.001 0.000 0.253 444 D C 0.611 176.964 176.300 0.089 0.000 1.288 444 D CA -0.353 53.699 54.000 0.087 0.000 0.950 444 D CB 1.241 42.099 40.800 0.096 0.000 1.197 444 D HN 0.345 nan 8.370 nan 0.000 0.550 445 V N 3.619 123.576 119.914 0.072 0.000 2.515 445 V HA -0.204 3.915 4.120 -0.001 0.000 0.250 445 V C 1.981 178.106 176.094 0.051 0.000 1.058 445 V CA 1.232 63.555 62.300 0.038 0.000 1.064 445 V CB -0.807 31.006 31.823 -0.016 0.000 0.675 445 V HN 0.603 nan 8.190 nan 0.000 0.461 446 Y N 1.332 121.614 120.300 -0.031 0.000 2.145 446 Y HA -0.240 4.310 4.550 -0.001 0.000 0.286 446 Y C 2.523 178.428 175.900 0.010 0.000 1.145 446 Y CA 1.885 59.970 58.100 -0.024 0.000 1.148 446 Y CB -0.132 38.319 38.460 -0.014 0.000 0.981 446 Y HN 0.131 nan 8.280 nan 0.000 0.507 447 K N -0.150 120.321 120.400 0.118 0.000 2.057 447 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 447 K C 2.339 178.943 176.600 0.008 0.000 1.049 447 K CA 1.149 57.465 56.287 0.048 0.000 0.931 447 K CB -0.444 32.125 32.500 0.116 0.000 0.714 447 K HN 0.405 nan 8.250 nan 0.000 0.440 448 A N 1.270 124.114 122.820 0.039 0.000 1.978 448 A HA -0.128 4.192 4.320 -0.001 0.000 0.220 448 A C 1.951 179.599 177.584 0.107 0.000 1.170 448 A CA 1.312 53.389 52.037 0.067 0.000 0.636 448 A CB -0.500 18.541 19.000 0.068 0.000 0.810 448 A HN 0.194 nan 8.150 nan 0.000 0.448 449 L N -0.699 120.523 121.223 -0.002 0.000 2.558 449 L HA 0.079 4.419 4.340 -0.001 0.000 0.225 449 L C 0.668 177.481 176.870 -0.095 0.000 1.128 449 L CA 0.181 54.990 54.840 -0.052 0.000 0.868 449 L CB -0.128 41.846 42.059 -0.142 0.000 1.006 449 L HN 0.322 nan 8.230 nan 0.000 0.454 450 N N -0.870 117.753 118.700 -0.128 0.000 2.338 450 N HA 0.099 4.838 4.740 -0.001 0.000 0.251 450 N C 1.305 176.783 175.510 -0.054 0.000 1.199 450 N CA 0.116 53.074 53.050 -0.154 0.000 0.879 450 N CB 1.362 39.628 38.487 -0.368 0.000 1.159 450 N HN 0.003 nan 8.380 nan 0.000 0.514 451 V N 0.633 120.558 119.914 0.018 0.000 2.490 451 V HA -0.169 3.951 4.120 -0.001 0.000 0.250 451 V C 2.377 178.440 176.094 -0.051 0.000 1.061 451 V CA 1.959 64.211 62.300 -0.080 0.000 1.064 451 V CB -0.480 31.177 31.823 -0.276 0.000 0.670 451 V HN 0.331 nan 8.190 nan 0.000 0.461 452 A N -0.073 122.768 122.820 0.035 0.000 2.119 452 A HA -0.026 4.293 4.320 -0.001 0.000 0.216 452 A C 1.257 178.837 177.584 -0.006 0.000 1.152 452 A CA 0.778 52.827 52.037 0.020 0.000 0.708 452 A CB -0.298 18.734 19.000 0.053 0.000 0.805 452 A HN 0.576 nan 8.150 nan 0.000 0.460 453 N N 1.745 120.433 118.700 -0.019 0.000 3.025 453 N HA 0.107 4.846 4.740 -0.001 0.000 0.315 453 N C -0.835 174.669 175.510 -0.010 0.000 1.511 453 N CA -0.038 53.000 53.050 -0.020 0.000 1.097 453 N CB 0.542 39.007 38.487 -0.038 0.000 1.395 453 N HN 0.399 nan 8.380 nan 0.000 0.511 454 Q N 1.179 120.977 119.800 -0.004 0.000 2.313 454 Q HA 0.076 4.415 4.340 -0.001 0.000 0.266 454 Q C 0.507 176.519 176.000 0.020 0.000 0.989 454 Q CA 0.321 56.130 55.803 0.010 0.000 0.890 454 Q CB 1.403 30.146 28.738 0.007 0.000 1.200 454 Q HN 0.408 nan 8.270 nan 0.000 0.396 455 K N -0.464 119.955 120.400 0.033 0.000 2.221 455 K HA 0.713 5.033 4.320 -0.001 0.000 0.258 455 K C -0.723 175.897 176.600 0.033 0.000 0.944 455 K CA -0.834 55.474 56.287 0.035 0.000 0.823 455 K CB 1.502 34.030 32.500 0.046 0.000 1.113 455 K HN 0.429 nan 8.250 nan 0.000 0.431 456 A N 2.447 125.283 122.820 0.026 0.000 2.450 456 A HA 0.269 4.589 4.320 -0.001 0.000 0.255 456 A C 0.285 177.884 177.584 0.025 0.000 1.096 456 A CA -0.338 51.713 52.037 0.024 0.000 0.778 456 A CB -0.068 18.943 19.000 0.019 0.000 1.031 456 A HN 0.903 nan 8.150 nan 0.000 0.494 457 S N 0.000 115.715 115.700 0.024 0.000 2.498 457 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 457 S CA 0.000 58.214 58.200 0.023 0.000 1.107 457 S CB 0.000 63.215 63.200 0.025 0.000 0.593 457 S HN 0.000 nan 8.310 nan 0.000 0.517