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 3nnd_1_C DATA FIRST_RESID 14 DATA SEQUENCE DLKIALIYGK TGPLEAYAKQ TETGLXXGLE YATKGTXTLD GRKIVVITKD DATA SEQUENCE DQSKPDLSKA ALAEAYQDDG ADIAIGTSSS AAALADLPVA EENKKILIVE DATA SEQUENCE PAXXXXXXXX XXNRYIFRTG RNSSQDAISN AVAIGKQGVT IATLAQDXAF DATA SEQUENCE GRDGVAAFKE ALAKTGATLA TEEYVPTXXT DFTAVGQRLF DALKDKPGKK DATA SEQUENCE IIWVIXXXXX XPLTKLQDXD PKRYGIELST GGNILPALAA YXXXXGXEGA DATA SEQUENCE TYYYYDIPKN PINEWLVTEH QKRFNAPPDF FTAGGFSAAX AVVTAVQKAK DATA SEQUENCE STDTEKLIAA XEGXEFDTPK GKXVFRKEDH QALQSXYHFK VKVDPAVAWA DATA SEQUENCE VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.296 176.300 -0.007 0.000 2.045 14 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 14 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 15 L N 1.391 122.607 121.223 -0.011 0.000 2.316 15 L HA 0.563 4.895 4.340 -0.013 0.000 0.280 15 L C -1.118 175.744 176.870 -0.014 0.000 1.006 15 L CA -0.646 54.186 54.840 -0.013 0.000 0.836 15 L CB 0.784 42.830 42.059 -0.021 0.000 1.221 15 L HN 0.198 nan 8.230 nan 0.000 0.418 16 K N 6.045 126.441 120.400 -0.007 0.000 2.339 16 K HA 0.577 4.889 4.320 -0.013 0.000 0.264 16 K C -1.152 175.440 176.600 -0.013 0.000 0.986 16 K CA -0.240 56.041 56.287 -0.009 0.000 0.866 16 K CB 0.841 33.341 32.500 -0.000 0.000 1.103 16 K HN 0.514 nan 8.250 nan 0.000 0.441 17 I N 3.152 123.703 120.570 -0.031 0.000 2.404 17 I HA 0.546 4.708 4.170 -0.013 0.000 0.293 17 I C -0.299 175.777 176.117 -0.068 0.000 0.992 17 I CA -1.327 59.947 61.300 -0.043 0.000 1.149 17 I CB 2.033 40.003 38.000 -0.050 0.000 1.315 17 I HN 0.605 nan 8.210 nan 0.000 0.446 18 A N 6.606 129.374 122.820 -0.088 0.000 2.304 18 A HA 0.767 5.080 4.320 -0.013 0.000 0.323 18 A C -1.059 176.447 177.584 -0.129 0.000 1.195 18 A CA -0.478 51.482 52.037 -0.128 0.000 0.826 18 A CB 1.326 20.205 19.000 -0.201 0.000 1.184 18 A HN 0.650 nan 8.150 nan 0.000 0.496 19 L N 4.479 125.605 121.223 -0.161 0.000 2.316 19 L HA 0.533 4.865 4.340 -0.013 0.000 0.280 19 L C -1.075 175.677 176.870 -0.195 0.000 1.006 19 L CA -0.387 54.332 54.840 -0.203 0.000 0.836 19 L CB 0.950 42.819 42.059 -0.317 0.000 1.221 19 L HN 0.547 nan 8.230 nan 0.000 0.418 20 I N 6.565 127.092 120.570 -0.072 0.000 2.396 20 I HA 0.368 4.531 4.170 -0.013 0.000 0.292 20 I C -0.292 175.941 176.117 0.192 0.000 0.999 20 I CA -0.288 61.047 61.300 0.058 0.000 1.310 20 I CB 0.354 38.379 38.000 0.041 0.000 1.404 20 I HN 0.750 nan 8.210 nan 0.000 0.496 21 Y N 1.084 121.383 120.300 -0.002 0.000 2.604 21 Y HA 0.584 5.126 4.550 -0.013 0.000 0.331 21 Y C 0.338 176.234 175.900 -0.007 0.000 1.158 21 Y CA -1.704 56.398 58.100 0.004 0.000 1.056 21 Y CB 1.348 39.813 38.460 0.009 0.000 1.330 21 Y HN 0.565 nan 8.280 nan 0.000 0.457 22 G N 3.058 111.843 108.800 -0.026 0.000 3.090 22 G HA2 0.013 3.966 3.960 -0.013 0.000 0.259 22 G HA3 0.013 3.966 3.960 -0.013 0.000 0.259 22 G C 0.600 175.306 174.900 -0.322 0.000 0.797 22 G CA -0.186 44.827 45.100 -0.146 0.000 2.032 22 G HN 0.840 nan 8.290 nan 0.000 0.614 23 K N 0.253 120.282 120.400 -0.619 0.000 2.113 23 K HA -0.100 4.213 4.320 -0.013 0.000 0.208 23 K C 1.298 177.691 176.600 -0.344 0.000 1.047 23 K CA 1.522 57.374 56.287 -0.726 0.000 0.928 23 K CB 0.029 31.983 32.500 -0.909 0.000 0.716 23 K HN 0.531 nan 8.250 nan 0.000 0.446 24 T N -2.894 111.513 114.554 -0.244 0.000 2.907 24 T HA 0.671 5.013 4.350 -0.013 0.000 0.292 24 T C 0.152 174.771 174.700 -0.136 0.000 1.043 24 T CA -0.369 61.636 62.100 -0.159 0.000 1.003 24 T CB 2.156 70.953 68.868 -0.117 0.000 1.084 24 T HN 0.401 nan 8.240 nan 0.000 0.483 25 G N 2.198 110.929 108.800 -0.115 0.000 2.447 25 G HA2 0.007 3.959 3.960 -0.013 0.000 0.220 25 G HA3 0.007 3.959 3.960 -0.013 0.000 0.220 25 G C -2.155 172.672 174.900 -0.122 0.000 1.261 25 G CA -0.199 44.840 45.100 -0.102 0.000 1.000 25 G HN 0.700 nan 8.290 nan 0.000 0.515 26 P HA 0.011 nan 4.420 nan 0.000 0.218 26 P C 1.419 178.593 177.300 -0.209 0.000 1.149 26 P CA 1.304 64.325 63.100 -0.131 0.000 0.817 26 P CB 0.098 31.741 31.700 -0.095 0.000 0.785 27 L N 0.381 121.472 121.223 -0.220 0.000 2.984 27 L HA 0.173 4.506 4.340 -0.013 0.000 0.246 27 L C 2.228 178.900 176.870 -0.330 0.000 1.268 27 L CA -0.171 54.460 54.840 -0.349 0.000 1.054 27 L CB -0.419 41.518 42.059 -0.203 0.000 1.393 27 L HN 0.018 nan 8.230 nan 0.000 0.532 28 E N 0.678 120.718 120.200 -0.266 0.000 2.204 28 E HA -0.192 4.150 4.350 -0.013 0.000 0.194 28 E C 1.992 178.481 176.600 -0.187 0.000 0.989 28 E CA 1.143 57.414 56.400 -0.214 0.000 0.824 28 E CB 0.093 29.688 29.700 -0.175 0.000 0.756 28 E HN 0.429 nan 8.360 nan 0.000 0.477 29 A N 1.351 124.027 122.820 -0.240 0.000 1.865 29 A HA -0.188 4.124 4.320 -0.013 0.000 0.217 29 A C 1.948 179.517 177.584 -0.025 0.000 1.191 29 A CA 1.512 53.465 52.037 -0.140 0.000 0.623 29 A CB -0.949 17.947 19.000 -0.174 0.000 0.826 29 A HN 0.353 nan 8.150 nan 0.000 0.444 30 Y N -0.087 120.060 120.300 -0.254 0.000 2.181 30 Y HA -0.079 4.464 4.550 -0.012 0.000 0.288 30 Y C 2.992 178.760 175.900 -0.219 0.000 1.146 30 Y CA 0.158 57.963 58.100 -0.491 0.000 1.164 30 Y CB -1.494 36.381 38.460 -0.976 0.000 0.982 30 Y HN 0.342 nan 8.280 nan 0.000 0.515 31 A N 0.736 123.569 122.820 0.022 0.000 1.873 31 A HA -0.251 4.061 4.320 -0.013 0.000 0.218 31 A C 2.337 180.050 177.584 0.214 0.000 1.193 31 A CA 2.171 54.284 52.037 0.127 0.000 0.629 31 A CB -0.648 18.283 19.000 -0.116 0.000 0.826 31 A HN 0.417 nan 8.150 nan 0.000 0.447 32 K N -1.035 119.425 120.400 0.099 0.000 2.032 32 K HA -0.250 4.062 4.320 -0.013 0.000 0.209 32 K C 2.330 179.003 176.600 0.123 0.000 1.048 32 K CA 1.781 58.133 56.287 0.110 0.000 0.927 32 K CB -0.267 32.253 32.500 0.034 0.000 0.712 32 K HN 0.501 nan 8.250 nan 0.000 0.441 33 Q N 0.489 120.371 119.800 0.137 0.000 2.029 33 Q HA -0.170 4.162 4.340 -0.013 0.000 0.209 33 Q C 2.133 178.246 176.000 0.189 0.000 0.999 33 Q CA 2.697 58.610 55.803 0.183 0.000 0.857 33 Q CB -0.540 28.360 28.738 0.270 0.000 0.926 33 Q HN 0.307 nan 8.270 nan 0.000 0.415 34 T N 0.122 114.796 114.554 0.199 0.000 2.759 34 T HA -0.207 4.136 4.350 -0.013 0.000 0.269 34 T C 1.558 176.323 174.700 0.108 0.000 1.042 34 T CA 1.528 63.731 62.100 0.171 0.000 1.140 34 T CB -0.235 68.742 68.868 0.181 0.000 0.864 34 T HN 0.401 nan 8.240 nan 0.000 0.455 35 E N 0.386 120.656 120.200 0.116 0.000 2.046 35 E HA -0.130 4.213 4.350 -0.013 0.000 0.190 35 E C 2.251 178.891 176.600 0.066 0.000 0.982 35 E CA 1.337 57.760 56.400 0.038 0.000 0.800 35 E CB -0.051 29.709 29.700 0.100 0.000 0.756 35 E HN 0.403 nan 8.360 nan 0.000 0.449 36 T N -0.134 114.480 114.554 0.100 0.000 2.684 36 T HA -0.161 4.181 4.350 -0.013 0.000 0.267 36 T C 1.738 176.547 174.700 0.181 0.000 1.036 36 T CA 1.274 63.448 62.100 0.123 0.000 1.148 36 T CB -0.658 68.252 68.868 0.072 0.000 0.863 36 T HN 0.390 nan 8.240 nan 0.000 0.436 37 G N 1.401 110.315 108.800 0.189 0.000 2.402 37 G HA2 0.055 4.007 3.960 -0.013 0.000 0.216 37 G HA3 0.055 4.007 3.960 -0.013 0.000 0.216 37 G C 0.754 175.694 174.900 0.067 0.000 1.162 37 G CA 0.237 45.475 45.100 0.229 0.000 0.777 37 G HN 0.451 nan 8.290 nan 0.000 0.539 42 L N 1.421 122.487 121.223 -0.262 0.000 2.083 42 L HA 0.020 4.353 4.340 -0.013 0.000 0.209 42 L C 2.672 179.477 176.870 -0.107 0.000 1.083 42 L CA 2.111 56.867 54.840 -0.139 0.000 0.752 42 L CB -0.286 41.719 42.059 -0.091 0.000 0.899 42 L HN 0.580 nan 8.230 nan 0.000 0.433 43 E N 0.265 120.419 120.200 -0.076 0.000 2.015 43 E HA -0.312 4.030 4.350 -0.013 0.000 0.191 43 E C 2.322 178.843 176.600 -0.133 0.000 0.991 43 E CA 1.448 57.836 56.400 -0.021 0.000 0.802 43 E CB -0.472 29.305 29.700 0.128 0.000 0.759 43 E HN 0.415 nan 8.360 nan 0.000 0.447 44 Y N 1.073 121.101 120.300 -0.454 0.000 2.151 44 Y HA -0.276 4.267 4.550 -0.013 0.000 0.284 44 Y C 2.180 177.832 175.900 -0.413 0.000 1.166 44 Y CA 2.225 59.845 58.100 -0.800 0.000 1.163 44 Y CB -0.557 37.326 38.460 -0.961 0.000 0.974 44 Y HN 0.206 nan 8.280 nan 0.000 0.511 45 A N -0.944 121.797 122.820 -0.132 0.000 2.015 45 A HA -0.122 4.191 4.320 -0.013 0.000 0.219 45 A C 1.927 179.408 177.584 -0.173 0.000 1.163 45 A CA 1.918 53.896 52.037 -0.097 0.000 0.646 45 A CB -1.068 17.923 19.000 -0.015 0.000 0.806 45 A HN 0.579 nan 8.150 nan 0.000 0.448 46 T N -3.954 110.498 114.554 -0.171 0.000 3.129 46 T HA 0.343 4.685 4.350 -0.013 0.000 0.267 46 T C 0.328 174.943 174.700 -0.142 0.000 1.018 46 T CA 0.165 62.189 62.100 -0.128 0.000 0.903 46 T CB -0.216 68.604 68.868 -0.080 0.000 1.067 46 T HN 0.446 nan 8.240 nan 0.000 0.549 47 K N 1.110 121.375 120.400 -0.225 0.000 3.035 47 K HA -0.179 4.133 4.320 -0.013 0.000 0.262 47 K C 1.198 177.747 176.600 -0.085 0.000 1.024 47 K CA 0.441 56.611 56.287 -0.195 0.000 0.748 47 K CB -1.974 30.432 32.500 -0.157 0.000 1.247 47 K HN 0.839 nan 8.250 nan 0.000 0.482 48 G N -1.022 107.743 108.800 -0.058 0.000 2.179 48 G HA2 -0.386 3.566 3.960 -0.013 0.000 0.260 48 G HA3 -0.386 3.566 3.960 -0.013 0.000 0.260 48 G C 0.333 175.231 174.900 -0.003 0.000 0.977 48 G CA 0.855 45.960 45.100 0.007 0.000 0.641 48 G HN 0.850 nan 8.290 nan 0.000 0.533 52 L N 3.823 125.027 121.223 -0.031 0.000 2.276 52 L HA 0.642 4.975 4.340 -0.013 0.000 0.286 52 L C -0.336 176.518 176.870 -0.027 0.000 1.024 52 L CA 0.423 55.243 54.840 -0.033 0.000 0.826 52 L CB 0.382 42.420 42.059 -0.035 0.000 1.211 52 L HN 0.681 nan 8.230 nan 0.000 0.422 53 D N 4.672 125.056 120.400 -0.026 0.000 2.697 53 D HA -0.178 4.454 4.640 -0.013 0.000 0.238 53 D C 1.216 177.506 176.300 -0.018 0.000 1.152 53 D CA 1.597 55.585 54.000 -0.021 0.000 0.666 53 D CB -1.091 39.698 40.800 -0.019 0.000 1.037 53 D HN 1.190 nan 8.370 nan 0.000 0.423 54 G N -0.645 108.144 108.800 -0.018 0.000 2.347 54 G HA2 -0.424 3.528 3.960 -0.013 0.000 0.247 54 G HA3 -0.424 3.528 3.960 -0.013 0.000 0.247 54 G C 0.582 175.474 174.900 -0.014 0.000 1.037 54 G CA 0.464 45.556 45.100 -0.015 0.000 0.622 54 G HN 0.562 nan 8.290 nan 0.000 0.521 55 R N 0.780 121.271 120.500 -0.016 0.000 2.491 55 R HA 0.339 4.671 4.340 -0.013 0.000 0.283 55 R C 0.280 176.570 176.300 -0.016 0.000 1.072 55 R CA -0.280 55.811 56.100 -0.015 0.000 1.048 55 R CB 0.489 30.779 30.300 -0.017 0.000 0.983 55 R HN -0.005 nan 8.270 nan 0.000 0.450 56 K N 3.786 124.177 120.400 -0.014 0.000 2.276 56 K HA 0.239 4.552 4.320 -0.013 0.000 0.283 56 K C -0.163 176.427 176.600 -0.016 0.000 1.044 56 K CA -0.226 56.053 56.287 -0.014 0.000 0.944 56 K CB 0.661 33.155 32.500 -0.010 0.000 1.012 56 K HN 0.509 nan 8.250 nan 0.000 0.472 57 I N 4.093 124.652 120.570 -0.020 0.000 2.342 57 I HA 0.183 4.346 4.170 -0.013 0.000 0.291 57 I C -0.305 175.799 176.117 -0.021 0.000 1.010 57 I CA -0.884 60.402 61.300 -0.024 0.000 1.308 57 I CB 1.408 39.390 38.000 -0.031 0.000 1.400 57 I HN 0.062 nan 8.210 nan 0.000 0.488 58 V N 7.169 127.070 119.914 -0.022 0.000 2.577 58 V HA 0.386 4.498 4.120 -0.013 0.000 0.303 58 V C -0.250 175.826 176.094 -0.030 0.000 1.042 58 V CA -0.696 61.591 62.300 -0.021 0.000 0.872 58 V CB 2.200 34.014 31.823 -0.016 0.000 0.998 58 V HN 0.372 nan 8.190 nan 0.000 0.423 59 V N 6.005 125.899 119.914 -0.033 0.000 2.417 59 V HA 0.541 4.653 4.120 -0.013 0.000 0.291 59 V C -0.196 175.867 176.094 -0.051 0.000 1.024 59 V CA -0.467 61.804 62.300 -0.049 0.000 0.861 59 V CB 1.659 33.448 31.823 -0.057 0.000 0.985 59 V HN 0.779 nan 8.190 nan 0.000 0.436 60 I N 2.636 123.167 120.570 -0.064 0.000 2.355 60 I HA 0.628 4.790 4.170 -0.013 0.000 0.288 60 I C 0.464 176.529 176.117 -0.086 0.000 0.999 60 I CA -0.373 60.891 61.300 -0.060 0.000 1.163 60 I CB 1.582 39.549 38.000 -0.055 0.000 1.316 60 I HN 0.641 nan 8.210 nan 0.000 0.454 61 T N 2.905 117.418 114.554 -0.068 0.000 2.922 61 T HA 0.517 4.860 4.350 -0.013 0.000 0.285 61 T C -0.219 174.510 174.700 0.049 0.000 1.005 61 T CA -0.809 61.243 62.100 -0.079 0.000 1.061 61 T CB 1.573 70.392 68.868 -0.082 0.000 1.007 61 T HN 0.589 nan 8.240 nan 0.000 0.502 62 K N 2.580 123.057 120.400 0.129 0.000 2.601 62 K HA 0.267 4.579 4.320 -0.013 0.000 0.249 62 K C -1.405 175.332 176.600 0.228 0.000 0.966 62 K CA -0.664 55.703 56.287 0.134 0.000 0.827 62 K CB 2.031 34.556 32.500 0.042 0.000 1.178 62 K HN 0.785 nan 8.250 nan 0.000 0.437 63 D N 2.540 123.020 120.400 0.133 0.000 2.371 63 D HA -0.001 4.631 4.640 -0.013 0.000 0.256 63 D C 0.460 176.766 176.300 0.010 0.000 1.193 63 D CA 0.153 54.159 54.000 0.010 0.000 0.881 63 D CB 0.910 41.671 40.800 -0.065 0.000 1.143 63 D HN 0.505 nan 8.370 nan 0.000 0.473 64 D N 2.208 122.613 120.400 0.007 0.000 2.379 64 D HA -0.053 4.579 4.640 -0.013 0.000 0.208 64 D C 0.446 176.733 176.300 -0.022 0.000 1.065 64 D CA 0.102 54.104 54.000 0.004 0.000 0.848 64 D CB -0.265 40.552 40.800 0.028 0.000 0.949 64 D HN 0.548 nan 8.370 nan 0.000 0.509 65 Q N -0.534 119.232 119.800 -0.056 0.000 2.439 65 Q HA -0.257 4.075 4.340 -0.013 0.000 0.247 65 Q C -0.248 175.723 176.000 -0.049 0.000 0.899 65 Q CA 0.796 56.559 55.803 -0.066 0.000 1.201 65 Q CB -2.231 26.475 28.738 -0.053 0.000 1.608 65 Q HN 0.266 nan 8.270 nan 0.000 0.563 66 S N -1.575 114.106 115.700 -0.032 0.000 3.490 66 S HA -0.187 4.276 4.470 -0.013 0.000 0.301 66 S C -0.228 174.368 174.600 -0.006 0.000 1.233 66 S CA 1.561 59.752 58.200 -0.014 0.000 0.914 66 S CB -0.582 62.601 63.200 -0.028 0.000 1.047 66 S HN 0.407 nan 8.310 nan 0.000 0.602 67 K N 0.448 120.844 120.400 -0.006 0.000 2.240 67 K HA 0.311 4.624 4.320 -0.013 0.000 0.271 67 K C -2.141 174.463 176.600 0.008 0.000 1.018 67 K CA -2.317 53.969 56.287 -0.002 0.000 0.874 67 K CB 1.242 33.737 32.500 -0.007 0.000 1.098 67 K HN -0.062 nan 8.250 nan 0.000 0.458 68 P HA -0.203 nan 4.420 nan 0.000 0.217 68 P C 0.611 177.921 177.300 0.017 0.000 1.150 68 P CA 1.302 64.413 63.100 0.018 0.000 0.832 68 P CB 0.219 31.929 31.700 0.018 0.000 0.787 69 D N -0.963 119.444 120.400 0.011 0.000 2.249 69 D HA -0.079 4.553 4.640 -0.013 0.000 0.205 69 D C 1.987 178.293 176.300 0.010 0.000 0.962 69 D CA 0.672 54.678 54.000 0.010 0.000 0.860 69 D CB -1.226 39.578 40.800 0.007 0.000 0.955 69 D HN 0.161 nan 8.370 nan 0.000 0.505 70 L N 0.350 121.577 121.223 0.007 0.000 2.056 70 L HA -0.114 4.218 4.340 -0.013 0.000 0.207 70 L C 2.510 179.386 176.870 0.011 0.000 1.078 70 L CA 1.188 56.032 54.840 0.006 0.000 0.749 70 L CB -0.376 41.684 42.059 0.001 0.000 0.901 70 L HN 0.125 nan 8.230 nan 0.000 0.433 71 S N -0.288 115.421 115.700 0.016 0.000 2.423 71 S HA -0.150 4.313 4.470 -0.013 0.000 0.231 71 S C 1.862 176.476 174.600 0.023 0.000 1.014 71 S CA 1.075 59.288 58.200 0.023 0.000 0.965 71 S CB 0.049 63.268 63.200 0.031 0.000 0.785 71 S HN 0.384 nan 8.310 nan 0.000 0.495 72 K N 0.965 121.380 120.400 0.025 0.000 2.062 72 K HA 0.120 4.433 4.320 -0.013 0.000 0.205 72 K C 2.453 179.069 176.600 0.027 0.000 1.051 72 K CA 1.043 57.349 56.287 0.031 0.000 0.941 72 K CB -0.387 32.130 32.500 0.029 0.000 0.719 72 K HN 0.364 nan 8.250 nan 0.000 0.440 73 A N 2.114 124.945 122.820 0.017 0.000 1.877 73 A HA -0.104 4.208 4.320 -0.013 0.000 0.216 73 A C 2.494 180.080 177.584 0.004 0.000 1.186 73 A CA 1.852 53.896 52.037 0.013 0.000 0.620 73 A CB -0.766 18.239 19.000 0.008 0.000 0.822 73 A HN 0.324 nan 8.150 nan 0.000 0.443 74 A N -0.545 122.274 122.820 -0.001 0.000 1.908 74 A HA -0.075 4.238 4.320 -0.013 0.000 0.218 74 A C 2.227 179.780 177.584 -0.053 0.000 1.181 74 A CA 1.554 53.582 52.037 -0.015 0.000 0.627 74 A CB -0.539 18.461 19.000 -0.000 0.000 0.818 74 A HN 0.503 nan 8.150 nan 0.000 0.445 75 L N -0.971 120.221 121.223 -0.050 0.000 2.044 75 L HA -0.120 4.213 4.340 -0.013 0.000 0.205 75 L C 3.000 179.799 176.870 -0.119 0.000 1.075 75 L CA 1.331 56.091 54.840 -0.133 0.000 0.747 75 L CB -0.608 41.432 42.059 -0.031 0.000 0.903 75 L HN 0.445 nan 8.230 nan 0.000 0.435 76 A N -0.177 122.662 122.820 0.032 0.000 1.948 76 A HA -0.317 3.996 4.320 -0.013 0.000 0.220 76 A C 2.146 179.762 177.584 0.052 0.000 1.177 76 A CA 2.166 54.263 52.037 0.099 0.000 0.636 76 A CB -0.622 18.418 19.000 0.067 0.000 0.815 76 A HN 0.612 nan 8.150 nan 0.000 0.449 77 E N -0.307 119.891 120.200 -0.004 0.000 2.150 77 E HA -0.054 4.288 4.350 -0.013 0.000 0.193 77 E C 2.011 178.586 176.600 -0.041 0.000 0.985 77 E CA 0.928 57.321 56.400 -0.013 0.000 0.814 77 E CB -0.245 29.445 29.700 -0.017 0.000 0.752 77 E HN 0.546 nan 8.360 nan 0.000 0.466 78 A N -0.048 122.697 122.820 -0.125 0.000 1.929 78 A HA -0.112 4.200 4.320 -0.013 0.000 0.216 78 A C 1.674 179.161 177.584 -0.162 0.000 1.176 78 A CA 1.022 52.944 52.037 -0.191 0.000 0.628 78 A CB -0.584 18.223 19.000 -0.322 0.000 0.816 78 A HN 0.343 nan 8.150 nan 0.000 0.444 79 Y N 0.027 120.322 120.300 -0.008 0.000 2.130 79 Y HA -0.125 4.418 4.550 -0.013 0.000 0.287 79 Y C 2.755 178.648 175.900 -0.012 0.000 1.124 79 Y CA 1.437 59.530 58.100 -0.012 0.000 1.118 79 Y CB -0.954 37.495 38.460 -0.020 0.000 0.994 79 Y HN 0.366 nan 8.280 nan 0.000 0.497 80 Q N 0.127 120.024 119.800 0.162 0.000 1.941 80 Q HA -0.173 4.159 4.340 -0.013 0.000 0.201 80 Q C 1.776 177.804 176.000 0.047 0.000 0.982 80 Q CA 1.796 57.650 55.803 0.084 0.000 0.839 80 Q CB -0.243 28.533 28.738 0.063 0.000 0.904 80 Q HN 0.374 nan 8.270 nan 0.000 0.427 81 D N 0.533 120.951 120.400 0.029 0.000 2.091 81 D HA -0.109 4.523 4.640 -0.013 0.000 0.199 81 D C 1.210 177.517 176.300 0.010 0.000 0.980 81 D CA 1.174 55.183 54.000 0.014 0.000 0.831 81 D CB -0.234 40.569 40.800 0.006 0.000 0.987 81 D HN 0.203 nan 8.370 nan 0.000 0.460 82 D N -0.484 119.917 120.400 0.001 0.000 2.348 82 D HA 0.085 4.718 4.640 -0.013 0.000 0.211 82 D C 1.046 177.349 176.300 0.006 0.000 0.998 82 D CA 0.726 54.723 54.000 -0.006 0.000 0.873 82 D CB 0.577 41.361 40.800 -0.027 0.000 0.925 82 D HN 0.264 nan 8.370 nan 0.000 0.524 83 G N 1.602 110.419 108.800 0.028 0.000 2.221 83 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.265 83 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.265 83 G C 0.455 175.391 174.900 0.059 0.000 1.041 83 G CA 0.230 45.360 45.100 0.050 0.000 0.807 83 G HN 0.525 nan 8.290 nan 0.000 0.502 84 A N -0.233 122.621 122.820 0.057 0.000 2.520 84 A HA 0.488 4.800 4.320 -0.013 0.000 0.245 84 A C 1.302 178.979 177.584 0.156 0.000 1.072 84 A CA 0.676 52.745 52.037 0.054 0.000 0.761 84 A CB 0.336 19.308 19.000 -0.046 0.000 1.004 84 A HN 0.296 nan 8.150 nan 0.000 0.499 85 D N 0.732 121.189 120.400 0.096 0.000 2.269 85 D HA 0.062 4.695 4.640 -0.013 0.000 0.208 85 D C 0.285 176.664 176.300 0.131 0.000 0.963 85 D CA 1.444 55.500 54.000 0.094 0.000 0.864 85 D CB 0.190 41.014 40.800 0.039 0.000 0.936 85 D HN 0.586 nan 8.370 nan 0.000 0.505 86 I N -0.793 119.865 120.570 0.146 0.000 2.828 86 I HA 0.423 4.585 4.170 -0.013 0.000 0.295 86 I C -1.922 174.265 176.117 0.116 0.000 1.459 86 I CA -0.638 60.753 61.300 0.152 0.000 1.015 86 I CB 1.971 39.995 38.000 0.039 0.000 1.345 86 I HN -0.183 nan 8.210 nan 0.000 0.449 87 A N 6.924 129.831 122.820 0.145 0.000 2.386 87 A HA 0.933 5.246 4.320 -0.013 0.000 0.308 87 A C -1.353 176.252 177.584 0.036 0.000 1.128 87 A CA -0.624 51.428 52.037 0.024 0.000 0.789 87 A CB 1.551 20.509 19.000 -0.069 0.000 1.325 87 A HN 0.560 nan 8.150 nan 0.000 0.437 88 I N 0.278 120.846 120.570 -0.003 0.000 2.534 88 I HA 0.680 4.842 4.170 -0.013 0.000 0.288 88 I C 0.204 176.334 176.117 0.021 0.000 1.077 88 I CA -0.373 60.938 61.300 0.019 0.000 1.051 88 I CB 2.242 40.239 38.000 -0.004 0.000 1.234 88 I HN 0.948 nan 8.210 nan 0.000 0.425 89 G N 2.506 111.343 108.800 0.062 0.000 2.489 89 G HA2 0.558 4.511 3.960 -0.013 0.000 0.291 89 G HA3 0.558 4.511 3.960 -0.013 0.000 0.291 89 G C -1.569 173.391 174.900 0.100 0.000 1.487 89 G CA -0.289 44.857 45.100 0.077 0.000 0.795 89 G HN 0.583 nan 8.290 nan 0.000 0.513 90 T N -1.757 112.863 114.554 0.109 0.000 2.647 90 T HA 0.568 4.910 4.350 -0.013 0.000 0.295 90 T C 1.394 176.174 174.700 0.134 0.000 1.126 90 T CA 0.692 62.864 62.100 0.119 0.000 1.040 90 T CB 1.178 70.108 68.868 0.104 0.000 1.472 90 T HN 0.593 nan 8.240 nan 0.000 0.500 91 S N 0.822 116.603 115.700 0.135 0.000 2.447 91 S HA 0.104 4.566 4.470 -0.013 0.000 0.233 91 S C 0.825 175.500 174.600 0.126 0.000 1.006 91 S CA 0.943 59.218 58.200 0.126 0.000 0.957 91 S CB -0.264 62.984 63.200 0.080 0.000 0.773 91 S HN 0.826 nan 8.310 nan 0.000 0.507 92 S N 0.329 116.090 115.700 0.101 0.000 2.532 92 S HA 0.420 4.883 4.470 -0.013 0.000 0.299 92 S C 0.856 175.509 174.600 0.089 0.000 1.105 92 S CA -0.449 57.807 58.200 0.093 0.000 1.018 92 S CB 2.049 65.284 63.200 0.057 0.000 1.021 92 S HN 0.118 nan 8.310 nan 0.000 0.483 93 S N 3.626 119.382 115.700 0.094 0.000 2.382 93 S HA -0.042 4.420 4.470 -0.013 0.000 0.228 93 S C 2.123 176.761 174.600 0.064 0.000 1.027 93 S CA 0.830 59.080 58.200 0.083 0.000 0.991 93 S CB -0.988 62.261 63.200 0.082 0.000 0.823 93 S HN 1.099 nan 8.310 nan 0.000 0.469 94 A N 2.313 125.166 122.820 0.054 0.000 1.877 94 A HA 0.202 4.514 4.320 -0.013 0.000 0.216 94 A C 2.467 180.075 177.584 0.041 0.000 1.186 94 A CA 1.727 53.789 52.037 0.041 0.000 0.620 94 A CB -1.390 17.630 19.000 0.033 0.000 0.822 94 A HN 0.703 nan 8.150 nan 0.000 0.443 95 A N -0.915 121.931 122.820 0.043 0.000 2.125 95 A HA 0.285 4.597 4.320 -0.013 0.000 0.219 95 A C 2.135 179.750 177.584 0.050 0.000 1.156 95 A CA 1.798 53.860 52.037 0.041 0.000 0.671 95 A CB -0.526 18.498 19.000 0.040 0.000 0.794 95 A HN 1.057 nan 8.150 nan 0.000 0.459 96 A N -1.419 121.437 122.820 0.060 0.000 2.197 96 A HA 0.383 4.695 4.320 -0.013 0.000 0.210 96 A C 1.788 179.410 177.584 0.063 0.000 1.180 96 A CA 0.671 52.749 52.037 0.068 0.000 0.846 96 A CB -0.252 18.798 19.000 0.083 0.000 0.884 96 A HN 0.511 nan 8.150 nan 0.000 0.487 97 L N -0.244 121.011 121.223 0.053 0.000 2.109 97 L HA 0.108 4.440 4.340 -0.013 0.000 0.207 97 L C 2.445 179.338 176.870 0.040 0.000 1.086 97 L CA 1.984 56.851 54.840 0.045 0.000 0.760 97 L CB -0.438 41.644 42.059 0.038 0.000 0.910 97 L HN 0.284 nan 8.230 nan 0.000 0.437 98 A N -0.863 121.980 122.820 0.038 0.000 2.015 98 A HA -0.171 4.142 4.320 -0.013 0.000 0.219 98 A C 1.814 179.421 177.584 0.038 0.000 1.163 98 A CA 1.736 53.792 52.037 0.033 0.000 0.646 98 A CB -0.633 18.385 19.000 0.029 0.000 0.806 98 A HN 0.514 nan 8.150 nan 0.000 0.448 99 D N -0.431 119.999 120.400 0.050 0.000 2.317 99 D HA -0.007 4.625 4.640 -0.013 0.000 0.211 99 D C 1.593 177.935 176.300 0.069 0.000 0.966 99 D CA 0.223 54.261 54.000 0.063 0.000 0.876 99 D CB -0.147 40.697 40.800 0.073 0.000 0.927 99 D HN 0.219 nan 8.370 nan 0.000 0.519 100 L N 1.080 122.339 121.223 0.060 0.000 1.997 100 L HA -0.155 4.177 4.340 -0.013 0.000 0.216 100 L C -0.505 176.388 176.870 0.038 0.000 1.074 100 L CA 2.057 56.931 54.840 0.057 0.000 0.763 100 L CB -2.106 39.980 42.059 0.045 0.000 0.890 100 L HN 0.094 nan 8.230 nan 0.000 0.434 101 P HA -0.084 nan 4.420 nan 0.000 0.217 101 P C 2.179 179.469 177.300 -0.018 0.000 1.150 101 P CA 0.818 63.916 63.100 -0.002 0.000 0.832 101 P CB 0.076 31.777 31.700 0.002 0.000 0.787 102 V N 0.577 120.501 119.914 0.017 0.000 2.282 102 V HA -0.317 3.795 4.120 -0.013 0.000 0.249 102 V C 2.494 178.590 176.094 0.004 0.000 1.057 102 V CA 2.475 64.796 62.300 0.036 0.000 1.032 102 V CB -1.717 30.162 31.823 0.093 0.000 0.645 102 V HN 0.121 nan 8.190 nan 0.000 0.447 103 A N -1.024 121.811 122.820 0.024 0.000 1.933 103 A HA -0.274 4.038 4.320 -0.013 0.000 0.218 103 A C 2.281 179.642 177.584 -0.372 0.000 1.175 103 A CA 2.038 54.020 52.037 -0.091 0.000 0.628 103 A CB -0.482 18.561 19.000 0.072 0.000 0.814 103 A HN 0.641 nan 8.150 nan 0.000 0.444 104 E N -0.243 119.767 120.200 -0.317 0.000 2.047 104 E HA -0.182 4.161 4.350 -0.013 0.000 0.191 104 E C 1.696 178.007 176.600 -0.482 0.000 0.987 104 E CA 1.132 57.193 56.400 -0.565 0.000 0.799 104 E CB -0.093 29.491 29.700 -0.193 0.000 0.752 104 E HN 0.730 nan 8.360 nan 0.000 0.449 105 E N -0.076 119.970 120.200 -0.257 0.000 2.472 105 E HA -0.114 4.229 4.350 -0.013 0.000 0.200 105 E C 0.759 177.237 176.600 -0.204 0.000 1.046 105 E CA 0.497 56.790 56.400 -0.178 0.000 0.871 105 E CB 0.090 29.735 29.700 -0.091 0.000 0.806 105 E HN 0.167 nan 8.360 nan 0.000 0.533 106 N N -0.088 118.422 118.700 -0.318 0.000 2.171 106 N HA 0.101 4.833 4.740 -0.013 0.000 0.212 106 N C -0.832 174.415 175.510 -0.438 0.000 1.184 106 N CA -0.033 52.810 53.050 -0.345 0.000 0.888 106 N CB 0.616 38.848 38.487 -0.426 0.000 1.038 106 N HN -0.110 nan 8.380 nan 0.000 0.517 107 K N 0.360 120.419 120.400 -0.569 0.000 3.257 107 K HA -0.212 4.100 4.320 -0.013 0.000 0.270 107 K C -1.046 175.359 176.600 -0.325 0.000 0.984 107 K CA 0.824 56.781 56.287 -0.551 0.000 0.739 107 K CB -0.982 31.396 32.500 -0.204 0.000 1.351 107 K HN 0.199 nan 8.250 nan 0.000 0.463 108 K N 0.197 120.324 120.400 -0.454 0.000 2.527 108 K HA 0.384 4.696 4.320 -0.013 0.000 0.260 108 K C -0.164 176.432 176.600 -0.007 0.000 0.937 108 K CA -0.966 55.167 56.287 -0.256 0.000 0.826 108 K CB 1.761 33.866 32.500 -0.657 0.000 1.359 108 K HN 0.014 nan 8.250 nan 0.000 0.434 109 I N 2.444 123.110 120.570 0.160 0.000 2.648 109 I HA 0.001 4.164 4.170 -0.013 0.000 0.284 109 I C -0.147 176.120 176.117 0.249 0.000 1.153 109 I CA -0.163 61.286 61.300 0.248 0.000 1.426 109 I CB 0.230 38.311 38.000 0.134 0.000 1.381 109 I HN 0.276 nan 8.210 nan 0.000 0.571 110 L N 8.323 129.712 121.223 0.277 0.000 2.349 110 L HA 0.548 4.880 4.340 -0.013 0.000 0.278 110 L C -0.720 176.278 176.870 0.214 0.000 0.996 110 L CA -0.075 54.908 54.840 0.237 0.000 0.825 110 L CB 1.128 43.322 42.059 0.226 0.000 1.243 110 L HN 0.379 nan 8.230 nan 0.000 0.412 111 I N 6.044 126.705 120.570 0.151 0.000 2.301 111 I HA 0.249 4.411 4.170 -0.013 0.000 0.292 111 I C -0.347 175.854 176.117 0.141 0.000 1.046 111 I CA -0.718 60.669 61.300 0.145 0.000 1.282 111 I CB 1.373 39.422 38.000 0.080 0.000 1.409 111 I HN 0.294 nan 8.210 nan 0.000 0.484 112 V N 6.252 126.264 119.914 0.162 0.000 2.427 112 V HA 0.255 4.367 4.120 -0.013 0.000 0.268 112 V C -0.000 176.179 176.094 0.143 0.000 1.046 112 V CA 0.116 62.501 62.300 0.142 0.000 0.970 112 V CB 0.598 32.503 31.823 0.137 0.000 1.001 112 V HN 0.781 nan 8.190 nan 0.000 0.476 113 E N 7.284 127.563 120.200 0.130 0.000 2.481 113 E HA 0.403 4.745 4.350 -0.013 0.000 0.301 113 E C -2.776 173.913 176.600 0.148 0.000 0.948 113 E CA -1.059 55.421 56.400 0.132 0.000 0.804 113 E CB 2.389 32.157 29.700 0.112 0.000 1.265 113 E HN 0.275 nan 8.360 nan 0.000 0.406 114 P HA 0.275 nan 4.420 nan 0.000 0.252 114 P C -0.046 177.390 177.300 0.228 0.000 1.211 114 P CA 0.839 64.079 63.100 0.235 0.000 0.824 114 P CB 0.410 32.389 31.700 0.464 0.000 1.077 127 R N -0.563 119.737 120.500 -0.334 0.000 2.377 127 R HA 0.001 4.334 4.340 -0.013 0.000 0.207 127 R C 0.240 176.296 176.300 -0.407 0.000 1.075 127 R CA 1.235 57.025 56.100 -0.516 0.000 1.035 127 R CB -0.479 29.520 30.300 -0.501 0.000 0.857 127 R HN 0.501 nan 8.270 nan 0.000 0.475 128 Y N 0.633 120.900 120.300 -0.056 0.000 2.497 128 Y HA 0.234 4.777 4.550 -0.012 0.000 0.265 128 Y C 0.847 176.816 175.900 0.114 0.000 1.111 128 Y CA -0.460 57.677 58.100 0.061 0.000 1.288 128 Y CB 0.517 38.983 38.460 0.009 0.000 1.082 128 Y HN -0.073 nan 8.280 nan 0.000 0.536 129 I N -0.005 120.624 120.570 0.098 0.000 2.499 129 I HA 0.210 4.372 4.170 -0.013 0.000 0.296 129 I C -0.748 175.325 176.117 -0.074 0.000 0.992 129 I CA -1.132 60.227 61.300 0.098 0.000 1.297 129 I CB 0.355 38.382 38.000 0.045 0.000 1.410 129 I HN -0.135 nan 8.210 nan 0.000 0.507 130 F N 3.577 123.562 119.950 0.058 0.000 2.591 130 F HA 0.548 5.068 4.527 -0.013 0.000 0.309 130 F C 0.242 176.088 175.800 0.076 0.000 1.098 130 F CA -0.728 57.252 58.000 -0.032 0.000 0.937 130 F CB 1.787 40.558 39.000 -0.382 0.000 1.250 130 F HN 0.273 nan 8.300 nan 0.000 0.447 131 R N 0.390 121.084 120.500 0.324 0.000 2.832 131 R HA 0.499 4.831 4.340 -0.013 0.000 0.271 131 R C 0.238 176.762 176.300 0.373 0.000 0.996 131 R CA -0.780 55.492 56.100 0.287 0.000 0.977 131 R CB 1.795 32.213 30.300 0.196 0.000 1.168 131 R HN 0.617 nan 8.270 nan 0.000 0.482 132 T N 0.177 114.892 114.554 0.268 0.000 3.067 132 T HA 0.182 4.524 4.350 -0.013 0.000 0.257 132 T C 0.503 175.309 174.700 0.176 0.000 1.105 132 T CA 0.983 63.227 62.100 0.241 0.000 1.104 132 T CB 0.141 69.108 68.868 0.164 0.000 0.925 132 T HN 0.889 nan 8.240 nan 0.000 0.498 133 G N 1.314 110.206 108.800 0.154 0.000 2.459 133 G HA2 0.008 3.960 3.960 -0.013 0.000 0.685 133 G HA3 0.008 3.960 3.960 -0.013 0.000 0.685 133 G C -1.534 173.411 174.900 0.075 0.000 1.303 133 G CA -1.243 43.918 45.100 0.101 0.000 0.907 133 G HN 0.179 nan 8.290 nan 0.000 0.632 134 R N 0.976 121.503 120.500 0.045 0.000 2.255 134 R HA 0.538 4.870 4.340 -0.013 0.000 0.326 134 R C 0.075 176.368 176.300 -0.013 0.000 0.986 134 R CA -0.633 55.476 56.100 0.015 0.000 0.847 134 R CB 1.218 31.522 30.300 0.007 0.000 1.111 134 R HN 0.863 nan 8.270 nan 0.000 0.452 135 N N -0.939 117.733 118.700 -0.047 0.000 2.577 135 N HA 0.117 4.849 4.740 -0.013 0.000 0.285 135 N C 0.460 175.837 175.510 -0.221 0.000 1.309 135 N CA -0.864 52.126 53.050 -0.100 0.000 0.798 135 N CB 0.773 39.228 38.487 -0.053 0.000 1.463 135 N HN 0.281 nan 8.380 nan 0.000 0.518 136 S N -1.152 114.387 115.700 -0.269 0.000 2.481 136 S HA -0.053 4.410 4.470 -0.013 0.000 0.231 136 S C 1.021 175.188 174.600 -0.722 0.000 0.996 136 S CA 0.786 58.788 58.200 -0.330 0.000 0.942 136 S CB -0.671 62.455 63.200 -0.123 0.000 0.768 136 S HN 0.475 nan 8.310 nan 0.000 0.520 137 S N 1.582 116.727 115.700 -0.924 0.000 2.446 137 S HA 0.047 4.510 4.470 -0.013 0.000 0.225 137 S C 1.959 175.935 174.600 -1.040 0.000 1.016 137 S CA 0.563 57.960 58.200 -1.339 0.000 0.943 137 S CB -0.220 61.870 63.200 -1.850 0.000 0.786 137 S HN 0.621 nan 8.310 nan 0.000 0.508 138 Q N 1.191 120.572 119.800 -0.698 0.000 2.016 138 Q HA -0.133 4.199 4.340 -0.013 0.000 0.200 138 Q C 1.547 177.353 176.000 -0.323 0.000 0.978 138 Q CA 1.472 57.043 55.803 -0.387 0.000 0.833 138 Q CB -0.230 28.402 28.738 -0.177 0.000 0.895 138 Q HN 0.356 nan 8.270 nan 0.000 0.427 139 D N 0.676 120.888 120.400 -0.314 0.000 2.149 139 D HA -0.209 4.423 4.640 -0.013 0.000 0.194 139 D C 1.720 177.855 176.300 -0.274 0.000 1.001 139 D CA 1.575 55.432 54.000 -0.238 0.000 0.849 139 D CB -0.360 40.317 40.800 -0.205 0.000 0.939 139 D HN 0.318 nan 8.370 nan 0.000 0.449 140 A N 0.088 122.622 122.820 -0.475 0.000 1.972 140 A HA -0.125 4.188 4.320 -0.013 0.000 0.219 140 A C 2.325 179.755 177.584 -0.256 0.000 1.169 140 A CA 0.886 52.655 52.037 -0.447 0.000 0.635 140 A CB -0.589 17.819 19.000 -0.988 0.000 0.810 140 A HN 0.221 nan 8.150 nan 0.000 0.446 141 I N -0.536 119.877 120.570 -0.262 0.000 2.286 141 I HA -0.168 3.994 4.170 -0.013 0.000 0.245 141 I C 2.634 178.713 176.117 -0.063 0.000 1.104 141 I CA 1.239 62.466 61.300 -0.122 0.000 1.397 141 I CB -0.247 37.696 38.000 -0.095 0.000 1.072 141 I HN 0.183 nan 8.210 nan 0.000 0.417 142 S N 0.783 116.435 115.700 -0.080 0.000 2.374 142 S HA -0.229 4.233 4.470 -0.013 0.000 0.227 142 S C 1.697 176.277 174.600 -0.034 0.000 1.037 142 S CA 1.859 60.033 58.200 -0.043 0.000 1.024 142 S CB -0.623 62.546 63.200 -0.051 0.000 0.861 142 S HN 0.421 nan 8.310 nan 0.000 0.456 143 N N 1.576 120.244 118.700 -0.052 0.000 2.000 143 N HA -0.135 4.597 4.740 -0.013 0.000 0.198 143 N C 1.926 177.431 175.510 -0.008 0.000 1.057 143 N CA 1.671 54.704 53.050 -0.028 0.000 0.858 143 N CB -0.528 37.940 38.487 -0.032 0.000 1.057 143 N HN 0.394 nan 8.380 nan 0.000 0.423 144 A N 0.014 122.829 122.820 -0.007 0.000 1.958 144 A HA -0.169 4.143 4.320 -0.013 0.000 0.221 144 A C 2.376 179.972 177.584 0.021 0.000 1.178 144 A CA 1.661 53.706 52.037 0.013 0.000 0.642 144 A CB -0.965 18.045 19.000 0.018 0.000 0.816 144 A HN 0.196 nan 8.150 nan 0.000 0.453 145 V N -0.575 119.350 119.914 0.018 0.000 2.379 145 V HA -0.181 3.932 4.120 -0.013 0.000 0.245 145 V C 3.036 179.144 176.094 0.023 0.000 1.044 145 V CA 1.762 64.078 62.300 0.027 0.000 1.036 145 V CB -1.063 30.777 31.823 0.029 0.000 0.664 145 V HN 0.637 nan 8.190 nan 0.000 0.453 146 A N 0.057 122.886 122.820 0.015 0.000 1.908 146 A HA -0.180 4.132 4.320 -0.013 0.000 0.218 146 A C 2.155 179.751 177.584 0.019 0.000 1.181 146 A CA 1.898 53.944 52.037 0.015 0.000 0.627 146 A CB -0.490 18.515 19.000 0.008 0.000 0.818 146 A HN 0.502 nan 8.150 nan 0.000 0.445 147 I N -0.553 120.028 120.570 0.018 0.000 2.202 147 I HA -0.174 3.988 4.170 -0.013 0.000 0.242 147 I C 2.707 178.840 176.117 0.027 0.000 1.091 147 I CA 1.340 62.650 61.300 0.017 0.000 1.368 147 I CB -1.052 36.955 38.000 0.011 0.000 1.058 147 I HN 0.407 nan 8.210 nan 0.000 0.410 148 G N 0.983 109.806 108.800 0.039 0.000 2.448 148 G HA2 -0.197 3.756 3.960 -0.013 0.000 0.219 148 G HA3 -0.197 3.756 3.960 -0.013 0.000 0.219 148 G C 1.629 176.567 174.900 0.064 0.000 1.127 148 G CA 0.283 45.423 45.100 0.066 0.000 0.766 148 G HN 0.339 nan 8.290 nan 0.000 0.552 149 K N 0.192 120.619 120.400 0.044 0.000 2.505 149 K HA 0.135 4.448 4.320 -0.013 0.000 0.192 149 K C 0.804 177.426 176.600 0.036 0.000 1.025 149 K CA 0.138 56.447 56.287 0.038 0.000 1.086 149 K CB 0.166 32.683 32.500 0.028 0.000 0.840 149 K HN 0.424 nan 8.250 nan 0.000 0.514 150 Q N -0.534 119.290 119.800 0.040 0.000 2.252 150 Q HA 0.343 4.676 4.340 -0.013 0.000 0.256 150 Q C 0.211 176.239 176.000 0.046 0.000 1.020 150 Q CA -0.812 55.012 55.803 0.036 0.000 0.913 150 Q CB 1.369 30.123 28.738 0.027 0.000 1.286 150 Q HN 0.131 nan 8.270 nan 0.000 0.480 151 G N -0.217 108.608 108.800 0.041 0.000 2.539 151 G HA2 0.425 4.377 3.960 -0.013 0.000 0.258 151 G HA3 0.425 4.377 3.960 -0.013 0.000 0.258 151 G C -0.863 174.068 174.900 0.051 0.000 1.202 151 G CA -0.248 44.882 45.100 0.049 0.000 0.851 151 G HN 0.248 nan 8.290 nan 0.000 0.556 152 V N 0.829 120.784 119.914 0.068 0.000 2.531 152 V HA 0.523 4.635 4.120 -0.013 0.000 0.301 152 V C -0.043 176.095 176.094 0.073 0.000 1.034 152 V CA -0.569 61.768 62.300 0.062 0.000 0.865 152 V CB 1.937 33.800 31.823 0.066 0.000 0.995 152 V HN 0.830 nan 8.190 nan 0.000 0.424 153 T N 6.274 120.868 114.554 0.068 0.000 2.856 153 T HA 0.761 5.103 4.350 -0.013 0.000 0.283 153 T C -0.527 174.230 174.700 0.095 0.000 1.008 153 T CA -0.268 61.876 62.100 0.072 0.000 0.997 153 T CB 1.412 70.315 68.868 0.057 0.000 0.992 153 T HN 0.399 nan 8.240 nan 0.000 0.454 154 I N 1.613 122.247 120.570 0.107 0.000 2.730 154 I HA 0.754 4.916 4.170 -0.013 0.000 0.298 154 I C -0.437 175.744 176.117 0.106 0.000 1.089 154 I CA -1.222 60.164 61.300 0.144 0.000 1.041 154 I CB 2.113 40.246 38.000 0.221 0.000 1.235 154 I HN 0.695 nan 8.210 nan 0.000 0.423 155 A N 2.994 125.868 122.820 0.089 0.000 2.386 155 A HA 0.820 5.132 4.320 -0.013 0.000 0.311 155 A C -0.692 176.893 177.584 0.001 0.000 1.068 155 A CA -0.506 51.548 52.037 0.029 0.000 0.743 155 A CB 1.826 20.828 19.000 0.003 0.000 1.258 155 A HN 0.593 nan 8.150 nan 0.000 0.429 156 T N 1.456 115.972 114.554 -0.064 0.000 2.824 156 T HA 0.578 4.921 4.350 -0.013 0.000 0.280 156 T C -1.154 173.422 174.700 -0.207 0.000 0.995 156 T CA -0.095 61.931 62.100 -0.125 0.000 1.009 156 T CB 0.735 69.514 68.868 -0.149 0.000 0.955 156 T HN 0.714 nan 8.240 nan 0.000 0.452 157 L N 3.732 124.844 121.223 -0.185 0.000 2.409 157 L HA 0.906 5.239 4.340 -0.013 0.000 0.272 157 L C -0.832 175.939 176.870 -0.165 0.000 0.980 157 L CA -0.143 54.571 54.840 -0.210 0.000 0.826 157 L CB 1.144 43.087 42.059 -0.194 0.000 1.268 157 L HN 0.790 nan 8.230 nan 0.000 0.407 158 A N 3.640 126.377 122.820 -0.139 0.000 2.515 158 A HA 0.747 5.059 4.320 -0.013 0.000 0.299 158 A C -1.493 176.155 177.584 0.106 0.000 1.179 158 A CA -0.728 51.310 52.037 0.003 0.000 0.656 158 A CB 1.021 20.077 19.000 0.093 0.000 1.306 158 A HN 0.625 nan 8.150 nan 0.000 0.459 159 Q N 0.911 120.804 119.800 0.154 0.000 2.293 159 Q HA 0.376 4.708 4.340 -0.013 0.000 0.251 159 Q C -0.554 175.578 176.000 0.220 0.000 0.930 159 Q CA -0.395 55.505 55.803 0.162 0.000 0.893 159 Q CB 0.962 29.770 28.738 0.116 0.000 1.215 159 Q HN 0.664 nan 8.270 nan 0.000 0.425 163 F N 1.257 121.222 119.950 0.024 0.000 2.546 163 F HA 0.080 4.599 4.527 -0.013 0.000 0.298 163 F C 2.268 178.107 175.800 0.064 0.000 1.120 163 F CA 1.692 59.715 58.000 0.039 0.000 1.456 163 F CB -0.563 38.461 39.000 0.039 0.000 1.088 163 F HN 0.737 nan 8.300 nan 0.000 0.572 164 G N 0.387 109.321 108.800 0.224 0.000 2.604 164 G HA2 -0.254 3.698 3.960 -0.013 0.000 0.216 164 G HA3 -0.254 3.698 3.960 -0.013 0.000 0.216 164 G C 1.857 176.871 174.900 0.189 0.000 1.265 164 G CA 0.654 45.883 45.100 0.216 0.000 0.804 164 G HN 0.265 nan 8.290 nan 0.000 0.579 165 R N 0.644 121.200 120.500 0.094 0.000 2.133 165 R HA -0.108 4.224 4.340 -0.013 0.000 0.247 165 R C 2.135 178.440 176.300 0.009 0.000 1.151 165 R CA 1.619 57.719 56.100 0.001 0.000 0.971 165 R CB -0.486 29.707 30.300 -0.178 0.000 0.866 165 R HN 0.293 nan 8.270 nan 0.000 0.447 166 D N -0.008 120.364 120.400 -0.047 0.000 2.084 166 D HA -0.075 4.557 4.640 -0.013 0.000 0.196 166 D C 2.032 178.271 176.300 -0.102 0.000 0.985 166 D CA 1.596 55.512 54.000 -0.140 0.000 0.826 166 D CB -0.642 39.937 40.800 -0.369 0.000 0.978 166 D HN 0.389 nan 8.370 nan 0.000 0.456 167 G N 0.108 108.865 108.800 -0.070 0.000 2.471 167 G HA2 -0.108 3.844 3.960 -0.013 0.000 0.219 167 G HA3 -0.108 3.844 3.960 -0.013 0.000 0.219 167 G C 1.030 175.992 174.900 0.103 0.000 1.125 167 G CA 0.297 45.405 45.100 0.013 0.000 0.775 167 G HN 0.252 nan 8.290 nan 0.000 0.548 168 V N 0.643 120.633 119.914 0.127 0.000 3.063 168 V HA 0.570 4.682 4.120 -0.013 0.000 0.379 168 V C 1.262 177.448 176.094 0.153 0.000 1.310 168 V CA 0.591 62.996 62.300 0.176 0.000 1.333 168 V CB 0.020 31.965 31.823 0.202 0.000 1.331 168 V HN 0.424 nan 8.190 nan 0.000 0.527 169 A N -0.042 122.832 122.820 0.091 0.000 2.141 169 A HA 0.584 4.897 4.320 -0.013 0.000 0.196 169 A C 1.968 179.562 177.584 0.017 0.000 1.502 169 A CA 0.915 52.979 52.037 0.045 0.000 1.075 169 A CB 0.085 19.091 19.000 0.010 0.000 1.217 169 A HN 0.495 nan 8.150 nan 0.000 0.477 170 A N -0.791 122.045 122.820 0.026 0.000 1.968 170 A HA 0.142 4.454 4.320 -0.013 0.000 0.217 170 A C 1.846 179.444 177.584 0.022 0.000 1.169 170 A CA 1.485 53.528 52.037 0.010 0.000 0.638 170 A CB -0.597 18.410 19.000 0.012 0.000 0.812 170 A HN 0.690 nan 8.150 nan 0.000 0.446 171 F N 0.393 120.298 119.950 -0.075 0.000 2.149 171 F HA 0.036 4.555 4.527 -0.013 0.000 0.294 171 F C 2.063 177.772 175.800 -0.152 0.000 1.095 171 F CA 1.845 59.757 58.000 -0.147 0.000 1.276 171 F CB -0.131 38.753 39.000 -0.193 0.000 1.023 171 F HN 0.113 nan 8.300 nan 0.000 0.480 172 K N 0.316 120.714 120.400 -0.004 0.000 2.152 172 K HA -0.253 4.059 4.320 -0.013 0.000 0.206 172 K C 2.129 178.632 176.600 -0.161 0.000 1.048 172 K CA 1.856 58.100 56.287 -0.071 0.000 0.933 172 K CB -0.191 32.331 32.500 0.036 0.000 0.721 172 K HN 0.428 nan 8.250 nan 0.000 0.447 173 E N -0.446 119.673 120.200 -0.135 0.000 2.015 173 E HA -0.164 4.178 4.350 -0.013 0.000 0.191 173 E C 1.824 178.303 176.600 -0.202 0.000 0.991 173 E CA 1.051 57.370 56.400 -0.135 0.000 0.802 173 E CB -0.125 29.521 29.700 -0.090 0.000 0.759 173 E HN 0.378 nan 8.360 nan 0.000 0.447 174 A N 1.212 123.880 122.820 -0.254 0.000 1.849 174 A HA -0.235 4.077 4.320 -0.013 0.000 0.217 174 A C 2.188 179.531 177.584 -0.402 0.000 1.202 174 A CA 1.767 53.623 52.037 -0.302 0.000 0.629 174 A CB -1.111 17.700 19.000 -0.314 0.000 0.834 174 A HN 0.407 nan 8.150 nan 0.000 0.447 175 L N -0.425 120.405 121.223 -0.656 0.000 2.456 175 L HA -0.125 4.207 4.340 -0.013 0.000 0.225 175 L C 2.315 178.986 176.870 -0.331 0.000 1.142 175 L CA 1.942 56.424 54.840 -0.597 0.000 0.796 175 L CB -0.456 41.090 42.059 -0.855 0.000 0.920 175 L HN 0.371 nan 8.230 nan 0.000 0.446 176 A N -0.930 121.728 122.820 -0.268 0.000 2.123 176 A HA -0.097 4.215 4.320 -0.013 0.000 0.214 176 A C 2.273 179.762 177.584 -0.158 0.000 1.152 176 A CA 0.953 52.885 52.037 -0.175 0.000 0.728 176 A CB -0.430 18.487 19.000 -0.137 0.000 0.814 176 A HN 0.520 nan 8.150 nan 0.000 0.464 177 K N -0.825 119.464 120.400 -0.186 0.000 2.444 177 K HA 0.057 4.369 4.320 -0.013 0.000 0.193 177 K C 1.182 177.657 176.600 -0.210 0.000 1.024 177 K CA 1.041 57.227 56.287 -0.170 0.000 1.077 177 K CB -0.049 32.354 32.500 -0.161 0.000 0.833 177 K HN 0.260 nan 8.250 nan 0.000 0.517 178 T N -0.568 113.837 114.554 -0.248 0.000 2.866 178 T HA 0.119 4.461 4.350 -0.013 0.000 0.250 178 T C 1.062 175.617 174.700 -0.242 0.000 1.033 178 T CA 1.248 63.139 62.100 -0.349 0.000 1.145 178 T CB 0.088 68.738 68.868 -0.364 0.000 0.866 178 T HN 0.525 nan 8.240 nan 0.000 0.434 179 G N 0.834 109.558 108.800 -0.126 0.000 2.184 179 G HA2 0.041 3.993 3.960 -0.013 0.000 0.206 179 G HA3 0.041 3.993 3.960 -0.013 0.000 0.206 179 G C 0.197 175.106 174.900 0.014 0.000 0.995 179 G CA 0.091 45.160 45.100 -0.052 0.000 0.651 179 G HN 0.825 nan 8.290 nan 0.000 0.511 180 A N -0.614 122.227 122.820 0.035 0.000 2.240 180 A HA 0.878 5.190 4.320 -0.013 0.000 0.292 180 A C 0.398 177.998 177.584 0.027 0.000 1.121 180 A CA 0.716 52.798 52.037 0.076 0.000 0.851 180 A CB 1.036 20.118 19.000 0.137 0.000 1.167 180 A HN 0.823 nan 8.150 nan 0.000 0.503 181 T N 0.350 114.928 114.554 0.040 0.000 2.841 181 T HA 0.502 4.844 4.350 -0.013 0.000 0.283 181 T C -0.960 173.764 174.700 0.040 0.000 1.000 181 T CA -0.287 61.829 62.100 0.027 0.000 0.977 181 T CB 0.502 69.386 68.868 0.026 0.000 0.979 181 T HN 0.473 nan 8.240 nan 0.000 0.446 182 L N 4.187 125.430 121.223 0.032 0.000 2.259 182 L HA 0.514 4.846 4.340 -0.013 0.000 0.288 182 L C 1.235 178.126 176.870 0.036 0.000 1.051 182 L CA -0.401 54.469 54.840 0.049 0.000 0.824 182 L CB 0.751 42.841 42.059 0.052 0.000 1.206 182 L HN 0.910 nan 8.230 nan 0.000 0.429 183 A N 3.147 125.988 122.820 0.036 0.000 1.970 183 A HA 0.090 4.402 4.320 -0.013 0.000 0.216 183 A C 0.914 178.506 177.584 0.013 0.000 1.170 183 A CA 1.092 53.143 52.037 0.023 0.000 0.645 183 A CB 0.150 19.164 19.000 0.022 0.000 0.816 183 A HN 0.620 nan 8.150 nan 0.000 0.447 184 T N -1.159 113.399 114.554 0.007 0.000 2.775 184 T HA 0.450 4.792 4.350 -0.013 0.000 0.320 184 T C -2.320 172.355 174.700 -0.042 0.000 1.597 184 T CA -0.660 61.432 62.100 -0.012 0.000 1.022 184 T CB 1.225 70.078 68.868 -0.026 0.000 1.485 184 T HN 0.318 nan 8.240 nan 0.000 0.494 185 E N 1.774 121.932 120.200 -0.070 0.000 2.234 185 E HA 0.515 4.857 4.350 -0.013 0.000 0.266 185 E C -1.180 175.243 176.600 -0.296 0.000 0.877 185 E CA -0.952 55.326 56.400 -0.204 0.000 0.758 185 E CB 1.874 31.495 29.700 -0.132 0.000 1.170 185 E HN 0.364 nan 8.360 nan 0.000 0.415 186 E N 2.462 122.384 120.200 -0.464 0.000 2.216 186 E HA 0.263 4.605 4.350 -0.013 0.000 0.260 186 E C -1.378 174.946 176.600 -0.461 0.000 0.880 186 E CA -0.546 55.654 56.400 -0.332 0.000 0.765 186 E CB 1.474 31.061 29.700 -0.187 0.000 1.174 186 E HN 0.430 nan 8.360 nan 0.000 0.417 187 Y N 0.703 121.008 120.300 0.008 0.000 2.352 187 Y HA 0.456 4.998 4.550 -0.013 0.000 0.339 187 Y C 0.383 176.300 175.900 0.029 0.000 0.992 187 Y CA -0.946 57.164 58.100 0.018 0.000 1.100 187 Y CB 1.646 40.119 38.460 0.022 0.000 1.192 187 Y HN 0.157 nan 8.280 nan 0.000 0.458 188 V N 0.579 120.601 119.914 0.180 0.000 2.962 188 V HA 0.685 4.798 4.120 -0.013 0.000 0.313 188 V C -2.860 173.317 176.094 0.139 0.000 1.099 188 V CA -3.289 59.098 62.300 0.145 0.000 0.971 188 V CB 1.888 33.805 31.823 0.157 0.000 1.028 188 V HN 0.455 nan 8.190 nan 0.000 0.430 189 P HA 0.237 nan 4.420 nan 0.000 0.268 189 P C 0.008 177.371 177.300 0.105 0.000 1.204 189 P CA 0.475 63.627 63.100 0.086 0.000 0.768 189 P CB 0.493 32.226 31.700 0.056 0.000 0.842 194 D N 1.110 121.005 120.400 -0.843 0.000 2.454 194 D HA 0.477 5.109 4.640 -0.013 0.000 0.247 194 D C -0.746 175.234 176.300 -0.533 0.000 1.129 194 D CA -0.807 52.819 54.000 -0.622 0.000 0.877 194 D CB 0.366 41.001 40.800 -0.276 0.000 1.082 194 D HN 0.371 nan 8.370 nan 0.000 0.537 195 F N 2.119 122.059 119.950 -0.017 0.000 2.898 195 F HA 0.218 4.737 4.527 -0.013 0.000 0.290 195 F C 2.003 177.776 175.800 -0.045 0.000 1.195 195 F CA -0.365 57.613 58.000 -0.037 0.000 1.387 195 F CB 0.059 39.032 39.000 -0.046 0.000 0.976 195 F HN 0.217 nan 8.300 nan 0.000 0.510 196 T N 0.349 114.937 114.554 0.056 0.000 2.668 196 T HA -0.138 4.204 4.350 -0.013 0.000 0.258 196 T C 2.414 177.128 174.700 0.023 0.000 1.051 196 T CA 1.618 63.748 62.100 0.049 0.000 1.155 196 T CB -0.277 68.609 68.868 0.030 0.000 0.864 196 T HN 0.384 nan 8.240 nan 0.000 0.413 197 A N 1.049 123.875 122.820 0.010 0.000 1.940 197 A HA -0.090 4.223 4.320 -0.013 0.000 0.219 197 A C 2.531 180.100 177.584 -0.026 0.000 1.176 197 A CA 1.717 53.753 52.037 -0.002 0.000 0.631 197 A CB -1.070 17.930 19.000 -0.001 0.000 0.814 197 A HN 0.380 nan 8.150 nan 0.000 0.446 198 V N -0.178 119.729 119.914 -0.011 0.000 2.261 198 V HA -0.154 3.958 4.120 -0.013 0.000 0.246 198 V C 2.809 178.808 176.094 -0.158 0.000 1.047 198 V CA 1.915 64.192 62.300 -0.039 0.000 1.015 198 V CB -1.732 30.118 31.823 0.045 0.000 0.642 198 V HN 0.564 nan 8.190 nan 0.000 0.446 199 G N -1.027 107.651 108.800 -0.204 0.000 2.470 199 G HA2 -0.302 3.651 3.960 -0.013 0.000 0.220 199 G HA3 -0.302 3.651 3.960 -0.013 0.000 0.220 199 G C 1.542 175.963 174.900 -0.798 0.000 1.121 199 G CA 1.010 45.783 45.100 -0.545 0.000 0.766 199 G HN 0.508 nan 8.290 nan 0.000 0.553 200 Q N 0.120 119.731 119.800 -0.315 0.000 2.062 200 Q HA 0.128 4.460 4.340 -0.013 0.000 0.196 200 Q C 2.578 178.489 176.000 -0.148 0.000 0.967 200 Q CA 1.027 56.752 55.803 -0.129 0.000 0.832 200 Q CB -0.242 28.502 28.738 0.009 0.000 0.899 200 Q HN 0.402 nan 8.270 nan 0.000 0.442 201 R N -0.826 119.591 120.500 -0.139 0.000 2.103 201 R HA -0.142 4.190 4.340 -0.013 0.000 0.242 201 R C 1.773 177.985 176.300 -0.146 0.000 1.142 201 R CA 1.299 57.335 56.100 -0.108 0.000 0.960 201 R CB -0.284 29.965 30.300 -0.084 0.000 0.858 201 R HN 0.236 nan 8.270 nan 0.000 0.439 202 L N -0.806 120.266 121.223 -0.251 0.000 2.093 202 L HA -0.094 4.238 4.340 -0.013 0.000 0.208 202 L C 1.790 178.559 176.870 -0.168 0.000 1.085 202 L CA 1.606 56.295 54.840 -0.251 0.000 0.755 202 L CB -0.667 41.173 42.059 -0.366 0.000 0.904 202 L HN 0.108 nan 8.230 nan 0.000 0.435 203 F N -0.034 119.798 119.950 -0.197 0.000 2.163 203 F HA -0.093 4.427 4.527 -0.012 0.000 0.297 203 F C 2.294 177.823 175.800 -0.451 0.000 1.094 203 F CA 0.579 58.324 58.000 -0.425 0.000 1.290 203 F CB -1.118 37.455 39.000 -0.712 0.000 1.017 203 F HN 0.142 nan 8.300 nan 0.000 0.483 204 D N 0.058 120.380 120.400 -0.130 0.000 2.218 204 D HA -0.092 4.540 4.640 -0.013 0.000 0.204 204 D C 2.253 178.517 176.300 -0.060 0.000 0.976 204 D CA 1.223 55.164 54.000 -0.099 0.000 0.853 204 D CB -0.398 40.371 40.800 -0.051 0.000 0.939 204 D HN 0.224 nan 8.370 nan 0.000 0.481 205 A N -0.234 122.554 122.820 -0.053 0.000 2.016 205 A HA 0.059 4.371 4.320 -0.013 0.000 0.217 205 A C 2.020 179.599 177.584 -0.008 0.000 1.162 205 A CA 0.506 52.526 52.037 -0.028 0.000 0.662 205 A CB -0.174 18.805 19.000 -0.035 0.000 0.812 205 A HN 0.216 nan 8.150 nan 0.000 0.450 206 L N -1.330 119.891 121.223 -0.003 0.000 2.616 206 L HA 0.093 4.426 4.340 -0.013 0.000 0.229 206 L C 1.682 178.568 176.870 0.026 0.000 1.110 206 L CA -0.088 54.768 54.840 0.027 0.000 0.884 206 L CB -0.101 41.996 42.059 0.064 0.000 1.115 206 L HN 0.275 nan 8.230 nan 0.000 0.481 207 K N 0.893 121.289 120.400 -0.006 0.000 2.326 207 K HA -0.217 4.095 4.320 -0.013 0.000 0.228 207 K C 0.713 177.349 176.600 0.059 0.000 0.788 207 K CA 1.790 58.090 56.287 0.022 0.000 0.984 207 K CB -0.143 32.363 32.500 0.010 0.000 0.514 207 K HN 0.085 nan 8.250 nan 0.000 0.842 208 D N 1.502 121.934 120.400 0.052 0.000 2.332 208 D HA 0.009 4.642 4.640 -0.013 0.000 0.244 208 D C -0.263 176.061 176.300 0.040 0.000 1.136 208 D CA 0.569 54.599 54.000 0.051 0.000 0.884 208 D CB -0.184 40.643 40.800 0.045 0.000 0.906 208 D HN 0.175 nan 8.370 nan 0.000 0.520 209 K N 1.431 121.854 120.400 0.038 0.000 2.414 209 K HA 0.145 4.458 4.320 -0.013 0.000 0.272 209 K C -2.259 174.362 176.600 0.035 0.000 0.993 209 K CA -0.943 55.364 56.287 0.034 0.000 0.964 209 K CB 0.239 32.761 32.500 0.036 0.000 0.925 209 K HN -0.019 nan 8.250 nan 0.000 0.487 210 P HA 0.248 nan 4.420 nan 0.000 0.281 210 P C -0.082 177.237 177.300 0.031 0.000 1.264 210 P CA -0.230 62.888 63.100 0.029 0.000 0.824 210 P CB 1.171 32.886 31.700 0.025 0.000 1.092 211 G N 0.166 108.983 108.800 0.028 0.000 2.693 211 G HA2 -0.189 3.764 3.960 -0.013 0.000 0.226 211 G HA3 -0.189 3.764 3.960 -0.013 0.000 0.226 211 G C -0.849 174.069 174.900 0.030 0.000 1.354 211 G CA -0.670 44.447 45.100 0.028 0.000 0.873 211 G HN 0.632 nan 8.290 nan 0.000 0.562 212 K N 0.601 121.017 120.400 0.027 0.000 2.270 212 K HA 0.435 4.748 4.320 -0.013 0.000 0.276 212 K C 0.044 176.672 176.600 0.046 0.000 1.023 212 K CA 0.141 56.445 56.287 0.029 0.000 0.955 212 K CB 0.594 33.099 32.500 0.008 0.000 0.975 212 K HN 0.473 nan 8.250 nan 0.000 0.471 213 K N 2.858 123.292 120.400 0.057 0.000 2.324 213 K HA 0.565 4.877 4.320 -0.013 0.000 0.253 213 K C -0.727 175.927 176.600 0.090 0.000 0.932 213 K CA -0.456 55.876 56.287 0.075 0.000 0.799 213 K CB 1.645 34.192 32.500 0.079 0.000 1.154 213 K HN 0.378 nan 8.250 nan 0.000 0.425 214 I N 3.408 124.045 120.570 0.112 0.000 2.680 214 I HA 0.316 4.478 4.170 -0.013 0.000 0.291 214 I C -1.033 175.168 176.117 0.141 0.000 1.244 214 I CA -0.713 60.669 61.300 0.136 0.000 1.042 214 I CB 1.956 40.074 38.000 0.196 0.000 1.277 214 I HN 0.465 nan 8.210 nan 0.000 0.423 215 I N 5.212 125.846 120.570 0.106 0.000 2.312 215 I HA 0.210 4.373 4.170 -0.013 0.000 0.290 215 I C -0.773 175.371 176.117 0.044 0.000 1.008 215 I CA -0.310 61.029 61.300 0.064 0.000 1.226 215 I CB 1.205 39.214 38.000 0.016 0.000 1.371 215 I HN 0.506 nan 8.210 nan 0.000 0.468 216 W N 8.454 129.664 121.300 -0.150 0.000 2.291 216 W HA 0.455 5.107 4.660 -0.013 0.000 0.312 216 W C -1.280 175.071 176.519 -0.280 0.000 1.061 216 W CA -0.631 56.567 57.345 -0.245 0.000 1.296 216 W CB 1.478 30.672 29.460 -0.444 0.000 1.223 216 W HN 0.200 nan 8.180 nan 0.000 0.421 217 V N 8.617 128.357 119.914 -0.291 0.000 2.472 217 V HA 0.419 4.531 4.120 -0.013 0.000 0.290 217 V C -0.177 175.823 176.094 -0.156 0.000 1.037 217 V CA -0.632 61.547 62.300 -0.202 0.000 0.908 217 V CB 1.250 32.936 31.823 -0.229 0.000 0.985 217 V HN 0.363 nan 8.190 nan 0.000 0.454 226 L N 1.071 122.169 121.223 -0.208 0.000 1.997 226 L HA -0.176 4.156 4.340 -0.013 0.000 0.216 226 L C 2.430 179.264 176.870 -0.059 0.000 1.074 226 L CA 2.687 57.447 54.840 -0.132 0.000 0.763 226 L CB -0.840 41.149 42.059 -0.117 0.000 0.890 226 L HN 0.235 nan 8.230 nan 0.000 0.434 227 T N -1.072 113.465 114.554 -0.029 0.000 2.708 227 T HA -0.160 4.183 4.350 -0.013 0.000 0.266 227 T C 1.902 176.632 174.700 0.051 0.000 1.037 227 T CA 0.938 63.045 62.100 0.013 0.000 1.146 227 T CB -0.084 68.796 68.868 0.020 0.000 0.865 227 T HN 0.138 nan 8.240 nan 0.000 0.435 228 K N 1.095 121.548 120.400 0.088 0.000 2.059 228 K HA -0.033 4.279 4.320 -0.013 0.000 0.212 228 K C 2.131 178.813 176.600 0.137 0.000 1.050 228 K CA 0.934 57.317 56.287 0.161 0.000 0.927 228 K CB -1.018 31.707 32.500 0.375 0.000 0.714 228 K HN 0.218 nan 8.250 nan 0.000 0.447 229 L N 1.397 122.672 121.223 0.087 0.000 2.131 229 L HA -0.114 4.218 4.340 -0.013 0.000 0.210 229 L C 2.246 179.219 176.870 0.171 0.000 1.092 229 L CA 1.633 56.541 54.840 0.113 0.000 0.759 229 L CB -0.594 41.475 42.059 0.017 0.000 0.903 229 L HN 0.179 nan 8.230 nan 0.000 0.435 230 Q N -0.641 119.217 119.800 0.097 0.000 2.331 230 Q HA -0.010 4.322 4.340 -0.013 0.000 0.203 230 Q C 0.342 176.385 176.000 0.073 0.000 0.944 230 Q CA 0.306 56.156 55.803 0.078 0.000 0.892 230 Q CB -0.092 28.667 28.738 0.034 0.000 0.983 230 Q HN 0.478 nan 8.270 nan 0.000 0.482 234 P HA -0.114 nan 4.420 nan 0.000 0.219 234 P C 1.407 178.607 177.300 -0.166 0.000 1.146 234 P CA 0.647 63.594 63.100 -0.255 0.000 0.808 234 P CB 0.301 32.006 31.700 0.009 0.000 0.779 235 K N 0.263 120.598 120.400 -0.109 0.000 2.189 235 K HA -0.198 4.114 4.320 -0.013 0.000 0.207 235 K C 1.826 178.345 176.600 -0.135 0.000 1.046 235 K CA 1.397 57.633 56.287 -0.086 0.000 0.928 235 K CB -0.537 31.922 32.500 -0.068 0.000 0.720 235 K HN 0.415 nan 8.250 nan 0.000 0.458 236 R N -0.770 119.582 120.500 -0.247 0.000 2.323 236 R HA -0.047 4.286 4.340 -0.013 0.000 0.198 236 R C 0.723 176.737 176.300 -0.477 0.000 0.988 236 R CA 0.893 56.781 56.100 -0.354 0.000 1.041 236 R CB -0.121 29.919 30.300 -0.434 0.000 0.926 236 R HN 0.180 nan 8.270 nan 0.000 0.476 237 Y N -0.105 120.085 120.300 -0.184 0.000 2.453 237 Y HA 0.342 4.885 4.550 -0.013 0.000 0.247 237 Y C 1.398 177.254 175.900 -0.073 0.000 1.124 237 Y CA 0.032 58.051 58.100 -0.136 0.000 1.243 237 Y CB 1.257 39.602 38.460 -0.191 0.000 1.213 237 Y HN 0.312 nan 8.280 nan 0.000 0.523 238 G N 1.139 109.965 108.800 0.044 0.000 2.132 238 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.228 238 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.228 238 G C -0.138 174.796 174.900 0.058 0.000 1.000 238 G CA -0.067 45.056 45.100 0.039 0.000 0.693 238 G HN 0.263 nan 8.290 nan 0.000 0.515 239 I N 0.820 121.432 120.570 0.069 0.000 2.336 239 I HA 0.410 4.573 4.170 -0.013 0.000 0.292 239 I C 0.480 176.641 176.117 0.074 0.000 0.991 239 I CA -0.642 60.715 61.300 0.094 0.000 1.227 239 I CB 1.296 39.393 38.000 0.161 0.000 1.366 239 I HN 0.137 nan 8.210 nan 0.000 0.466 240 E N 4.809 125.051 120.200 0.070 0.000 2.250 240 E HA 0.528 4.871 4.350 -0.013 0.000 0.269 240 E C -1.021 175.611 176.600 0.053 0.000 1.018 240 E CA -0.751 55.679 56.400 0.050 0.000 0.873 240 E CB 1.579 31.301 29.700 0.036 0.000 1.134 240 E HN 0.231 nan 8.360 nan 0.000 0.403 241 L N 0.456 121.688 121.223 0.016 0.000 2.335 241 L HA 0.250 4.583 4.340 -0.013 0.000 0.268 241 L C 0.696 177.504 176.870 -0.103 0.000 1.016 241 L CA -0.036 54.788 54.840 -0.027 0.000 0.805 241 L CB 1.494 43.532 42.059 -0.035 0.000 1.311 241 L HN 0.457 nan 8.230 nan 0.000 0.456 242 S N -0.980 114.581 115.700 -0.231 0.000 2.994 242 S HA 0.155 4.617 4.470 -0.013 0.000 0.247 242 S C 0.577 174.956 174.600 -0.369 0.000 1.323 242 S CA 0.311 58.230 58.200 -0.468 0.000 1.246 242 S CB -0.486 62.133 63.200 -0.969 0.000 0.994 242 S HN 0.764 nan 8.310 nan 0.000 0.484 243 T N -0.540 113.892 114.554 -0.203 0.000 3.154 243 T HA 0.294 4.636 4.350 -0.013 0.000 0.258 243 T C 1.113 175.764 174.700 -0.082 0.000 0.899 243 T CA 0.307 62.322 62.100 -0.143 0.000 0.908 243 T CB -0.166 68.632 68.868 -0.117 0.000 1.260 243 T HN 0.523 nan 8.240 nan 0.000 0.521 244 G N 0.611 109.375 108.800 -0.060 0.000 2.608 244 G HA2 0.396 4.348 3.960 -0.013 0.000 0.291 244 G HA3 0.396 4.348 3.960 -0.013 0.000 0.291 244 G C 0.327 175.221 174.900 -0.010 0.000 1.306 244 G CA 0.238 45.322 45.100 -0.026 0.000 1.085 244 G HN 0.475 nan 8.290 nan 0.000 0.619 245 G N -1.331 107.477 108.800 0.013 0.000 2.415 245 G HA2 0.448 4.400 3.960 -0.013 0.000 0.317 245 G HA3 0.448 4.400 3.960 -0.013 0.000 0.317 245 G C -0.052 174.882 174.900 0.056 0.000 1.152 245 G CA -0.330 44.793 45.100 0.040 0.000 0.956 245 G HN 0.871 nan 8.290 nan 0.000 0.458 246 N N 0.388 119.126 118.700 0.064 0.000 2.681 246 N HA -0.209 4.523 4.740 -0.013 0.000 0.259 246 N C 1.267 176.800 175.510 0.038 0.000 1.066 246 N CA 0.648 53.736 53.050 0.063 0.000 0.717 246 N CB -0.686 37.850 38.487 0.081 0.000 0.885 246 N HN 0.750 nan 8.380 nan 0.000 0.547 247 I N -3.592 116.996 120.570 0.031 0.000 3.059 247 I HA 0.105 4.268 4.170 -0.013 0.000 0.270 247 I C 0.179 176.290 176.117 -0.010 0.000 1.238 247 I CA 0.676 61.989 61.300 0.021 0.000 1.478 247 I CB 0.168 38.187 38.000 0.032 0.000 1.097 247 I HN 0.128 nan 8.210 nan 0.000 0.455 248 L N 1.761 122.962 121.223 -0.037 0.000 2.331 248 L HA 0.563 4.896 4.340 -0.013 0.000 0.275 248 L C -2.251 174.512 176.870 -0.178 0.000 1.022 248 L CA -2.055 52.661 54.840 -0.207 0.000 0.812 248 L CB 1.349 43.260 42.059 -0.247 0.000 1.257 248 L HN -0.158 nan 8.230 nan 0.000 0.435 249 P HA -0.003 nan 4.420 nan 0.000 0.266 249 P C -0.681 176.645 177.300 0.044 0.000 1.195 249 P CA -0.223 62.836 63.100 -0.068 0.000 0.768 249 P CB 0.586 32.279 31.700 -0.011 0.000 0.838 250 A N 4.619 127.476 122.820 0.061 0.000 2.993 250 A HA 0.231 4.543 4.320 -0.013 0.000 0.281 250 A C -0.160 177.488 177.584 0.106 0.000 1.847 250 A CA 0.379 52.461 52.037 0.076 0.000 1.470 250 A CB -1.381 17.642 19.000 0.038 0.000 1.028 250 A HN 0.485 nan 8.150 nan 0.000 0.604 251 L N 0.854 122.188 121.223 0.185 0.000 2.436 251 L HA 0.440 4.772 4.340 -0.013 0.000 0.268 251 L C 1.385 178.318 176.870 0.105 0.000 0.974 251 L CA -0.624 54.304 54.840 0.147 0.000 0.826 251 L CB 1.947 44.123 42.059 0.194 0.000 1.291 251 L HN 0.543 nan 8.230 nan 0.000 0.406 252 A N 2.493 125.330 122.820 0.028 0.000 1.958 252 A HA -0.260 4.053 4.320 -0.013 0.000 0.221 252 A C 2.269 179.831 177.584 -0.037 0.000 1.178 252 A CA 2.356 54.394 52.037 0.002 0.000 0.642 252 A CB -0.491 18.496 19.000 -0.022 0.000 0.816 252 A HN 0.936 nan 8.150 nan 0.000 0.453 253 A N -1.439 121.307 122.820 -0.123 0.000 1.948 253 A HA 0.030 4.342 4.320 -0.013 0.000 0.220 253 A C 1.181 178.562 177.584 -0.339 0.000 1.177 253 A CA 1.365 53.230 52.037 -0.287 0.000 0.636 253 A CB -0.580 18.148 19.000 -0.455 0.000 0.815 253 A HN 0.580 nan 8.150 nan 0.000 0.449 262 G N -1.424 107.443 108.800 0.111 0.000 2.788 262 G HA2 0.527 4.479 3.960 -0.013 0.000 0.686 262 G HA3 0.527 4.479 3.960 -0.013 0.000 0.686 262 G C 0.324 175.291 174.900 0.111 0.000 1.147 262 G CA 0.300 45.479 45.100 0.132 0.000 0.755 262 G HN 2.109 nan 8.290 nan 0.000 0.634 263 A N 1.137 124.019 122.820 0.102 0.000 2.287 263 A HA 0.861 5.173 4.320 -0.013 0.000 0.273 263 A C 0.882 178.392 177.584 -0.123 0.000 1.091 263 A CA 0.669 52.658 52.037 -0.080 0.000 0.817 263 A CB 0.621 19.448 19.000 -0.289 0.000 1.069 263 A HN 1.632 nan 8.150 nan 0.000 0.492 264 T N 1.685 116.114 114.554 -0.208 0.000 2.733 264 T HA 0.502 4.844 4.350 -0.013 0.000 0.294 264 T C -1.119 173.425 174.700 -0.259 0.000 0.956 264 T CA 0.549 62.588 62.100 -0.102 0.000 0.987 264 T CB -0.245 68.611 68.868 -0.020 0.000 0.920 264 T HN 0.375 nan 8.240 nan 0.000 0.470 265 Y N 1.586 121.886 120.300 -0.001 0.000 2.468 265 Y HA 0.476 5.018 4.550 -0.013 0.000 0.342 265 Y C -0.295 175.491 175.900 -0.191 0.000 1.021 265 Y CA -1.439 56.552 58.100 -0.181 0.000 1.079 265 Y CB 1.351 39.507 38.460 -0.508 0.000 1.226 265 Y HN 0.666 nan 8.280 nan 0.000 0.460 266 Y N 3.189 123.415 120.300 -0.123 0.000 2.335 266 Y HA 0.507 5.049 4.550 -0.013 0.000 0.339 266 Y C -1.596 174.258 175.900 -0.076 0.000 0.987 266 Y CA -1.198 56.865 58.100 -0.062 0.000 1.140 266 Y CB 0.379 38.801 38.460 -0.063 0.000 1.173 266 Y HN 0.546 nan 8.280 nan 0.000 0.486 267 Y N 6.330 126.379 120.300 -0.419 0.000 2.419 267 Y HA 0.506 5.048 4.550 -0.013 0.000 0.328 267 Y C -0.768 174.900 175.900 -0.387 0.000 1.162 267 Y CA -0.590 57.346 58.100 -0.273 0.000 1.174 267 Y CB 1.222 39.570 38.460 -0.187 0.000 1.228 267 Y HN 0.634 nan 8.280 nan 0.000 0.473 268 Y N -1.656 118.575 120.300 -0.114 0.000 2.641 268 Y HA 0.586 5.129 4.550 -0.012 0.000 0.333 268 Y C -2.151 173.754 175.900 0.008 0.000 1.174 268 Y CA -1.495 56.563 58.100 -0.070 0.000 1.057 268 Y CB 1.330 39.828 38.460 0.065 0.000 1.322 268 Y HN 0.396 nan 8.280 nan 0.000 0.457 269 D N 2.969 123.396 120.400 0.045 0.000 2.498 269 D HA 0.518 5.151 4.640 -0.013 0.000 0.247 269 D C -0.746 175.575 176.300 0.034 0.000 1.070 269 D CA -0.168 53.806 54.000 -0.045 0.000 0.842 269 D CB 2.638 43.420 40.800 -0.030 0.000 1.361 269 D HN 0.522 nan 8.370 nan 0.000 0.484 270 I N 2.177 122.734 120.570 -0.021 0.000 2.474 270 I HA 0.301 4.464 4.170 -0.013 0.000 0.294 270 I C -2.086 174.021 176.117 -0.017 0.000 1.005 270 I CA -2.095 59.214 61.300 0.015 0.000 1.113 270 I CB 1.291 39.300 38.000 0.015 0.000 1.289 270 I HN 0.001 nan 8.210 nan 0.000 0.436 271 P HA 0.180 nan 4.420 nan 0.000 0.271 271 P C -0.353 176.931 177.300 -0.027 0.000 1.220 271 P CA -0.316 62.774 63.100 -0.018 0.000 0.768 271 P CB 0.428 32.121 31.700 -0.013 0.000 0.848 272 K N 2.791 123.176 120.400 -0.026 0.000 2.494 272 K HA 0.143 4.456 4.320 -0.013 0.000 0.273 272 K C 0.494 177.081 176.600 -0.022 0.000 0.970 272 K CA 0.365 56.637 56.287 -0.025 0.000 0.963 272 K CB 0.014 32.505 32.500 -0.016 0.000 0.913 272 K HN 0.677 nan 8.250 nan 0.000 0.502 273 N N 0.028 118.715 118.700 -0.023 0.000 3.116 273 N HA 0.195 4.928 4.740 -0.013 0.000 0.244 273 N C -2.924 172.587 175.510 0.002 0.000 1.485 273 N CA -1.497 51.545 53.050 -0.014 0.000 0.884 273 N CB 1.089 39.556 38.487 -0.033 0.000 1.415 273 N HN -0.005 nan 8.380 nan 0.000 0.524 274 P HA -0.006 nan 4.420 nan 0.000 0.216 274 P C 0.989 178.334 177.300 0.075 0.000 1.150 274 P CA 1.301 64.454 63.100 0.087 0.000 0.837 274 P CB 0.210 31.981 31.700 0.117 0.000 0.786 275 I N -1.432 119.093 120.570 -0.074 0.000 2.233 275 I HA -0.194 3.969 4.170 -0.013 0.000 0.243 275 I C 2.182 178.152 176.117 -0.244 0.000 1.093 275 I CA 0.978 62.081 61.300 -0.329 0.000 1.380 275 I CB -0.820 36.886 38.000 -0.492 0.000 1.067 275 I HN -0.060 nan 8.210 nan 0.000 0.413 276 N N 1.445 120.031 118.700 -0.189 0.000 2.100 276 N HA -0.291 4.441 4.740 -0.013 0.000 0.199 276 N C 1.696 177.181 175.510 -0.041 0.000 1.017 276 N CA 2.227 55.201 53.050 -0.127 0.000 0.890 276 N CB -0.481 37.958 38.487 -0.079 0.000 1.080 276 N HN 0.421 nan 8.380 nan 0.000 0.525 277 E N -0.784 119.428 120.200 0.019 0.000 2.058 277 E HA -0.210 4.132 4.350 -0.013 0.000 0.194 277 E C 1.927 178.591 176.600 0.108 0.000 0.997 277 E CA 1.240 57.673 56.400 0.056 0.000 0.801 277 E CB -0.326 29.421 29.700 0.079 0.000 0.746 277 E HN 0.498 nan 8.360 nan 0.000 0.450 278 W N 1.308 122.613 121.300 0.009 0.000 2.333 278 W HA -0.248 4.404 4.660 -0.013 0.000 0.316 278 W C 2.133 178.699 176.519 0.077 0.000 1.215 278 W CA 1.349 58.746 57.345 0.087 0.000 1.278 278 W CB -0.496 29.081 29.460 0.194 0.000 1.154 278 W HN 0.092 nan 8.180 nan 0.000 0.486 279 L N 0.431 121.843 121.223 0.314 0.000 1.990 279 L HA -0.240 4.092 4.340 -0.013 0.000 0.213 279 L C 2.244 179.157 176.870 0.071 0.000 1.072 279 L CA 2.345 57.310 54.840 0.208 0.000 0.755 279 L CB -1.520 40.508 42.059 -0.052 0.000 0.889 279 L HN 0.004 nan 8.230 nan 0.000 0.432 280 V N -0.964 118.958 119.914 0.012 0.000 2.427 280 V HA -0.257 3.855 4.120 -0.013 0.000 0.248 280 V C 2.426 178.518 176.094 -0.005 0.000 1.051 280 V CA 2.032 64.335 62.300 0.004 0.000 1.048 280 V CB -1.045 30.765 31.823 -0.022 0.000 0.666 280 V HN 0.552 nan 8.190 nan 0.000 0.456 281 T N -0.576 113.943 114.554 -0.060 0.000 2.737 281 T HA -0.145 4.198 4.350 -0.013 0.000 0.265 281 T C 1.902 176.493 174.700 -0.180 0.000 1.038 281 T CA 1.330 63.366 62.100 -0.106 0.000 1.144 281 T CB -0.188 68.608 68.868 -0.120 0.000 0.866 281 T HN 0.420 nan 8.240 nan 0.000 0.434 282 E N 0.437 120.439 120.200 -0.331 0.000 2.072 282 E HA -0.098 4.244 4.350 -0.013 0.000 0.190 282 E C 2.121 178.576 176.600 -0.241 0.000 0.982 282 E CA 0.766 56.912 56.400 -0.423 0.000 0.803 282 E CB -0.466 28.713 29.700 -0.868 0.000 0.755 282 E HN 0.543 nan 8.360 nan 0.000 0.453 283 H N 0.958 119.951 119.070 -0.127 0.000 2.321 283 H HA -0.129 4.419 4.556 -0.012 0.000 0.300 283 H C 2.099 177.468 175.328 0.068 0.000 1.087 283 H CA 2.039 58.148 56.048 0.101 0.000 1.319 283 H CB 0.379 30.276 29.762 0.225 0.000 1.379 283 H HN 0.082 nan 8.280 nan 0.000 0.501 284 Q N 1.260 121.165 119.800 0.175 0.000 2.170 284 Q HA -0.108 4.225 4.340 -0.013 0.000 0.203 284 Q C 2.401 178.380 176.000 -0.035 0.000 0.976 284 Q CA 1.759 57.622 55.803 0.100 0.000 0.858 284 Q CB -0.125 28.651 28.738 0.064 0.000 0.907 284 Q HN 0.366 nan 8.270 nan 0.000 0.433 285 K N -0.546 119.781 120.400 -0.121 0.000 2.062 285 K HA -0.062 4.250 4.320 -0.013 0.000 0.205 285 K C 1.910 178.355 176.600 -0.257 0.000 1.051 285 K CA 1.109 57.297 56.287 -0.166 0.000 0.941 285 K CB 0.085 32.476 32.500 -0.181 0.000 0.719 285 K HN 0.150 nan 8.250 nan 0.000 0.440 286 R N -1.156 119.060 120.500 -0.472 0.000 2.161 286 R HA 0.025 4.358 4.340 -0.013 0.000 0.213 286 R C 0.958 176.778 176.300 -0.800 0.000 1.055 286 R CA 0.754 56.391 56.100 -0.773 0.000 0.996 286 R CB 0.209 29.733 30.300 -1.293 0.000 0.901 286 R HN 0.177 nan 8.270 nan 0.000 0.456 287 F N -0.762 119.097 119.950 -0.152 0.000 2.798 287 F HA 0.250 4.769 4.527 -0.013 0.000 0.328 287 F C 0.366 176.139 175.800 -0.046 0.000 1.098 287 F CA -0.994 56.925 58.000 -0.135 0.000 1.172 287 F CB -0.064 38.762 39.000 -0.291 0.000 1.072 287 F HN -0.094 nan 8.300 nan 0.000 0.555 288 N N 1.058 119.809 118.700 0.085 0.000 2.725 288 N HA -0.183 4.549 4.740 -0.013 0.000 0.249 288 N C -0.665 174.923 175.510 0.130 0.000 1.103 288 N CA 0.791 53.890 53.050 0.082 0.000 0.707 288 N CB -0.887 37.635 38.487 0.059 0.000 1.043 288 N HN 0.464 nan 8.380 nan 0.000 0.553 289 A N -1.207 121.741 122.820 0.212 0.000 2.606 289 A HA 0.774 5.086 4.320 -0.013 0.000 0.293 289 A C -2.952 174.839 177.584 0.345 0.000 1.082 289 A CA -0.954 51.224 52.037 0.235 0.000 0.685 289 A CB 1.927 21.075 19.000 0.246 0.000 1.284 289 A HN 0.120 nan 8.150 nan 0.000 0.408 290 P HA 0.464 nan 4.420 nan 0.000 0.279 290 P C -2.840 174.371 177.300 -0.149 0.000 1.252 290 P CA -1.641 61.509 63.100 0.083 0.000 0.811 290 P CB 0.091 31.797 31.700 0.010 0.000 1.035 291 P HA 0.086 nan 4.420 nan 0.000 0.268 291 P C -0.165 177.009 177.300 -0.210 0.000 1.204 291 P CA 0.404 63.128 63.100 -0.627 0.000 0.768 291 P CB 0.258 31.752 31.700 -0.343 0.000 0.842 292 D N 2.194 122.542 120.400 -0.087 0.000 2.549 292 D HA 0.063 4.696 4.640 -0.013 0.000 0.270 292 D C 0.888 177.269 176.300 0.135 0.000 1.181 292 D CA -0.670 53.380 54.000 0.084 0.000 1.070 292 D CB 0.230 41.149 40.800 0.198 0.000 1.154 292 D HN 0.210 nan 8.370 nan 0.000 0.602 293 F N 0.123 120.103 119.950 0.050 0.000 2.091 293 F HA -0.152 4.367 4.527 -0.014 0.000 0.299 293 F C 1.805 177.510 175.800 -0.158 0.000 1.103 293 F CA 1.527 59.492 58.000 -0.058 0.000 1.228 293 F CB -0.410 38.448 39.000 -0.238 0.000 0.984 293 F HN 0.264 nan 8.300 nan 0.000 0.477 294 F N -0.196 119.719 119.950 -0.059 0.000 2.206 294 F HA -0.129 4.391 4.527 -0.012 0.000 0.298 294 F C 2.484 178.236 175.800 -0.081 0.000 1.090 294 F CA 1.549 59.449 58.000 -0.167 0.000 1.323 294 F CB -1.144 37.848 39.000 -0.013 0.000 1.028 294 F HN -0.161 nan 8.300 nan 0.000 0.492 295 T N -0.061 114.589 114.554 0.159 0.000 2.684 295 T HA -0.224 4.118 4.350 -0.013 0.000 0.267 295 T C 2.262 177.041 174.700 0.132 0.000 1.036 295 T CA 1.406 63.594 62.100 0.146 0.000 1.148 295 T CB -0.578 68.351 68.868 0.100 0.000 0.863 295 T HN 0.309 nan 8.240 nan 0.000 0.436 296 A N 1.119 123.954 122.820 0.024 0.000 2.015 296 A HA 0.179 4.491 4.320 -0.013 0.000 0.219 296 A C 2.558 180.143 177.584 0.003 0.000 1.163 296 A CA 1.697 53.737 52.037 0.005 0.000 0.646 296 A CB -1.174 17.784 19.000 -0.070 0.000 0.806 296 A HN 0.513 nan 8.150 nan 0.000 0.448 297 G N -0.334 108.380 108.800 -0.144 0.000 2.404 297 G HA2 0.043 3.996 3.960 -0.013 0.000 0.215 297 G HA3 0.043 3.996 3.960 -0.013 0.000 0.215 297 G C 1.536 176.455 174.900 0.032 0.000 1.174 297 G CA 1.140 46.146 45.100 -0.157 0.000 0.780 297 G HN 0.654 nan 8.290 nan 0.000 0.537 298 G N 0.153 109.001 108.800 0.081 0.000 2.422 298 G HA2 -0.178 3.774 3.960 -0.013 0.000 0.218 298 G HA3 -0.178 3.774 3.960 -0.013 0.000 0.218 298 G C 1.596 176.569 174.900 0.123 0.000 1.146 298 G CA 0.791 45.948 45.100 0.095 0.000 0.769 298 G HN 0.291 nan 8.290 nan 0.000 0.547 299 F N 2.325 122.297 119.950 0.036 0.000 2.069 299 F HA -0.142 4.378 4.527 -0.013 0.000 0.298 299 F C 3.036 178.863 175.800 0.044 0.000 1.113 299 F CA 1.781 59.809 58.000 0.046 0.000 1.214 299 F CB -0.505 38.519 39.000 0.041 0.000 0.978 299 F HN 0.163 nan 8.300 nan 0.000 0.474 300 S N 0.347 116.257 115.700 0.350 0.000 2.359 300 S HA -0.285 4.177 4.470 -0.013 0.000 0.223 300 S C 2.314 177.062 174.600 0.247 0.000 1.039 300 S CA 1.392 59.767 58.200 0.293 0.000 1.042 300 S CB -1.146 62.171 63.200 0.195 0.000 0.915 300 S HN 0.519 nan 8.310 nan 0.000 0.439 301 A N 2.017 124.931 122.820 0.156 0.000 1.940 301 A HA 0.215 4.527 4.320 -0.013 0.000 0.219 301 A C 1.473 179.066 177.584 0.016 0.000 1.176 301 A CA 1.327 53.413 52.037 0.080 0.000 0.631 301 A CB -1.148 17.893 19.000 0.067 0.000 0.814 301 A HN 0.602 nan 8.150 nan 0.000 0.446 305 V N 0.868 120.671 119.914 -0.185 0.000 2.231 305 V HA -0.282 3.830 4.120 -0.013 0.000 0.248 305 V C 2.531 178.559 176.094 -0.110 0.000 1.054 305 V CA 2.645 64.861 62.300 -0.141 0.000 1.015 305 V CB -0.853 30.911 31.823 -0.098 0.000 0.638 305 V HN 0.413 nan 8.190 nan 0.000 0.444 306 V N -0.223 119.642 119.914 -0.081 0.000 2.282 306 V HA -0.319 3.793 4.120 -0.013 0.000 0.249 306 V C 2.553 178.619 176.094 -0.047 0.000 1.057 306 V CA 2.757 65.024 62.300 -0.055 0.000 1.032 306 V CB -1.073 30.728 31.823 -0.036 0.000 0.645 306 V HN 0.653 nan 8.190 nan 0.000 0.447 307 T N 0.033 114.560 114.554 -0.046 0.000 2.833 307 T HA -0.138 4.204 4.350 -0.013 0.000 0.269 307 T C 1.964 176.637 174.700 -0.045 0.000 1.054 307 T CA 1.536 63.624 62.100 -0.020 0.000 1.135 307 T CB -0.339 68.539 68.868 0.018 0.000 0.869 307 T HN 0.592 nan 8.240 nan 0.000 0.466 308 A N 0.809 123.572 122.820 -0.095 0.000 1.855 308 A HA 0.046 4.358 4.320 -0.013 0.000 0.213 308 A C 2.540 180.076 177.584 -0.079 0.000 1.195 308 A CA 0.932 52.904 52.037 -0.108 0.000 0.610 308 A CB -0.897 17.991 19.000 -0.188 0.000 0.837 308 A HN 0.326 nan 8.150 nan 0.000 0.444 309 V N 0.379 120.249 119.914 -0.074 0.000 2.490 309 V HA -0.274 3.838 4.120 -0.013 0.000 0.250 309 V C 2.671 178.742 176.094 -0.038 0.000 1.061 309 V CA 2.221 64.489 62.300 -0.054 0.000 1.064 309 V CB -0.669 31.125 31.823 -0.049 0.000 0.670 309 V HN 0.757 nan 8.190 nan 0.000 0.461 310 Q N 0.285 120.065 119.800 -0.034 0.000 2.083 310 Q HA -0.253 4.079 4.340 -0.013 0.000 0.198 310 Q C 2.257 178.247 176.000 -0.016 0.000 0.969 310 Q CA 1.822 57.611 55.803 -0.022 0.000 0.838 310 Q CB 0.005 28.732 28.738 -0.017 0.000 0.900 310 Q HN 0.551 nan 8.270 nan 0.000 0.436 311 K N 0.002 120.392 120.400 -0.016 0.000 2.217 311 K HA 0.019 4.331 4.320 -0.013 0.000 0.202 311 K C 1.482 178.074 176.600 -0.013 0.000 1.051 311 K CA 1.197 57.479 56.287 -0.008 0.000 0.952 311 K CB -0.143 32.357 32.500 -0.001 0.000 0.736 311 K HN 0.229 nan 8.250 nan 0.000 0.453 312 A N 0.515 123.321 122.820 -0.024 0.000 2.132 312 A HA 0.077 4.390 4.320 -0.013 0.000 0.213 312 A C 0.077 177.651 177.584 -0.017 0.000 1.154 312 A CA 0.403 52.426 52.037 -0.023 0.000 0.753 312 A CB -0.132 18.846 19.000 -0.036 0.000 0.826 312 A HN 0.285 nan 8.150 nan 0.000 0.469 313 K N 0.103 120.493 120.400 -0.017 0.000 3.012 313 K HA -0.187 4.125 4.320 -0.013 0.000 0.259 313 K C 0.165 176.757 176.600 -0.014 0.000 0.989 313 K CA 1.194 57.473 56.287 -0.014 0.000 0.728 313 K CB -2.616 29.878 32.500 -0.010 0.000 1.260 313 K HN 1.190 nan 8.250 nan 0.000 0.480 314 S N -3.186 112.504 115.700 -0.017 0.000 2.669 314 S HA 0.554 5.016 4.470 -0.013 0.000 0.266 314 S C 0.192 174.781 174.600 -0.019 0.000 1.149 314 S CA 0.019 58.210 58.200 -0.015 0.000 0.842 314 S CB 1.764 64.958 63.200 -0.011 0.000 1.160 314 S HN 0.375 nan 8.310 nan 0.000 0.487 315 T N -1.851 112.695 114.554 -0.013 0.000 3.275 315 T HA 0.326 4.669 4.350 -0.013 0.000 0.298 315 T C -0.450 174.247 174.700 -0.004 0.000 0.988 315 T CA 0.214 62.306 62.100 -0.013 0.000 0.936 315 T CB -0.376 68.488 68.868 -0.008 0.000 1.159 315 T HN 0.698 nan 8.240 nan 0.000 0.519 316 D N 1.524 121.922 120.400 -0.004 0.000 2.371 316 D HA 0.223 4.855 4.640 -0.013 0.000 0.256 316 D C 1.396 177.701 176.300 0.008 0.000 1.193 316 D CA 0.277 54.280 54.000 0.005 0.000 0.881 316 D CB 1.288 42.091 40.800 0.004 0.000 1.143 316 D HN 0.005 nan 8.370 nan 0.000 0.473 317 T N 3.113 117.681 114.554 0.024 0.000 2.653 317 T HA -0.204 4.138 4.350 -0.013 0.000 0.268 317 T C 1.412 176.134 174.700 0.038 0.000 1.035 317 T CA 1.271 63.400 62.100 0.048 0.000 1.154 317 T CB -0.118 68.811 68.868 0.102 0.000 0.862 317 T HN 0.487 nan 8.240 nan 0.000 0.441 318 E N 0.874 121.094 120.200 0.033 0.000 2.110 318 E HA -0.049 4.293 4.350 -0.013 0.000 0.193 318 E C 2.186 178.787 176.600 0.001 0.000 0.988 318 E CA 1.065 57.474 56.400 0.015 0.000 0.804 318 E CB -0.137 29.573 29.700 0.016 0.000 0.745 318 E HN 0.479 nan 8.360 nan 0.000 0.458 319 K N -0.054 120.344 120.400 -0.003 0.000 2.305 319 K HA 0.080 4.392 4.320 -0.013 0.000 0.199 319 K C 2.215 178.797 176.600 -0.029 0.000 1.047 319 K CA 0.107 56.386 56.287 -0.012 0.000 0.976 319 K CB 0.164 32.657 32.500 -0.010 0.000 0.765 319 K HN 0.046 nan 8.250 nan 0.000 0.474 320 L N 0.697 121.895 121.223 -0.041 0.000 2.068 320 L HA -0.096 4.237 4.340 -0.013 0.000 0.204 320 L C 2.176 178.968 176.870 -0.129 0.000 1.076 320 L CA 0.950 55.734 54.840 -0.093 0.000 0.753 320 L CB -0.273 41.724 42.059 -0.104 0.000 0.910 320 L HN 0.101 nan 8.230 nan 0.000 0.439 321 I N 0.101 120.639 120.570 -0.054 0.000 2.185 321 I HA -0.388 3.774 4.170 -0.013 0.000 0.246 321 I C 2.757 178.886 176.117 0.020 0.000 1.088 321 I CA 1.415 62.743 61.300 0.047 0.000 1.347 321 I CB -0.497 37.557 38.000 0.091 0.000 1.041 321 I HN 0.271 nan 8.210 nan 0.000 0.415 322 A N 0.657 123.476 122.820 -0.001 0.000 1.902 322 A HA 0.019 4.332 4.320 -0.013 0.000 0.217 322 A C 1.725 179.307 177.584 -0.003 0.000 1.181 322 A CA 1.344 53.384 52.037 0.005 0.000 0.623 322 A CB -0.736 18.264 19.000 0.001 0.000 0.818 322 A HN 0.405 nan 8.150 nan 0.000 0.443 329 F N -0.780 119.098 119.950 -0.121 0.000 2.628 329 F HA 0.529 5.048 4.527 -0.013 0.000 0.309 329 F C -1.122 174.630 175.800 -0.079 0.000 1.108 329 F CA -1.147 56.802 58.000 -0.084 0.000 0.971 329 F CB 1.061 40.010 39.000 -0.085 0.000 1.279 329 F HN 0.025 nan 8.300 nan 0.000 0.441 330 D N 2.153 122.572 120.400 0.031 0.000 2.304 330 D HA 0.461 5.093 4.640 -0.013 0.000 0.250 330 D C 0.206 176.517 176.300 0.018 0.000 1.107 330 D CA 0.205 54.180 54.000 -0.041 0.000 0.885 330 D CB 1.881 42.694 40.800 0.022 0.000 1.192 330 D HN 0.852 nan 8.370 nan 0.000 0.436 331 T N -2.034 112.469 114.554 -0.085 0.000 2.864 331 T HA 0.468 4.810 4.350 -0.013 0.000 0.289 331 T C -2.299 172.298 174.700 -0.172 0.000 1.082 331 T CA -1.799 60.274 62.100 -0.045 0.000 1.009 331 T CB 1.869 70.703 68.868 -0.058 0.000 1.234 331 T HN -0.126 nan 8.240 nan 0.000 0.526 332 P HA 0.085 nan 4.420 nan 0.000 0.225 332 P C 1.042 178.230 177.300 -0.186 0.000 1.148 332 P CA 0.768 63.649 63.100 -0.364 0.000 0.779 332 P CB 0.129 31.534 31.700 -0.491 0.000 0.780 333 K N -0.985 119.338 120.400 -0.128 0.000 2.361 333 K HA 0.251 4.563 4.320 -0.013 0.000 0.196 333 K C 0.834 177.385 176.600 -0.082 0.000 1.039 333 K CA 0.692 56.938 56.287 -0.068 0.000 1.001 333 K CB 0.104 32.579 32.500 -0.042 0.000 0.795 333 K HN 0.177 nan 8.250 nan 0.000 0.495 334 G N 0.517 109.246 108.800 -0.119 0.000 2.293 334 G HA2 -0.129 3.824 3.960 -0.013 0.000 0.282 334 G HA3 -0.129 3.824 3.960 -0.013 0.000 0.282 334 G C -1.689 173.106 174.900 -0.176 0.000 1.299 334 G CA -0.528 44.501 45.100 -0.118 0.000 1.018 334 G HN 0.161 nan 8.290 nan 0.000 0.478 338 F N 4.964 125.040 119.950 0.210 0.000 2.404 338 F HA 0.588 5.106 4.527 -0.015 0.000 0.358 338 F C 0.693 176.577 175.800 0.140 0.000 1.120 338 F CA -0.223 57.904 58.000 0.213 0.000 1.144 338 F CB 1.041 40.181 39.000 0.233 0.000 1.133 338 F HN 0.481 nan 8.300 nan 0.000 0.495 339 R N 3.812 124.503 120.500 0.319 0.000 2.421 339 R HA 0.025 4.358 4.340 -0.013 0.000 0.305 339 R C 1.627 178.062 176.300 0.224 0.000 1.039 339 R CA 0.046 56.272 56.100 0.210 0.000 1.003 339 R CB 0.495 30.888 30.300 0.155 0.000 0.959 339 R HN 0.801 nan 8.270 nan 0.000 0.427 340 K N 3.513 124.021 120.400 0.180 0.000 2.063 340 K HA -0.232 4.081 4.320 -0.013 0.000 0.208 340 K C 1.396 178.102 176.600 0.177 0.000 1.048 340 K CA 1.570 57.968 56.287 0.185 0.000 0.928 340 K CB 0.021 32.596 32.500 0.124 0.000 0.713 340 K HN 0.670 nan 8.250 nan 0.000 0.442 341 E N 1.137 121.397 120.200 0.100 0.000 2.130 341 E HA -0.210 4.132 4.350 -0.013 0.000 0.196 341 E C 0.569 177.166 176.600 -0.005 0.000 0.998 341 E CA 1.865 58.287 56.400 0.037 0.000 0.806 341 E CB 0.050 29.767 29.700 0.030 0.000 0.738 341 E HN 0.649 nan 8.360 nan 0.000 0.459 342 D N -2.932 117.491 120.400 0.038 0.000 2.562 342 D HA -0.021 4.611 4.640 -0.013 0.000 0.246 342 D C -0.265 176.066 176.300 0.051 0.000 1.347 342 D CA -0.313 53.678 54.000 -0.016 0.000 0.800 342 D CB -1.057 39.748 40.800 0.009 0.000 1.111 342 D HN 0.286 nan 8.370 nan 0.000 0.508 343 H N -0.610 118.401 119.070 -0.098 0.000 2.822 343 H HA -0.220 4.328 4.556 -0.014 0.000 0.295 343 H C -0.190 175.190 175.328 0.087 0.000 1.151 343 H CA 0.654 56.597 56.048 -0.174 0.000 1.151 343 H CB -0.876 28.462 29.762 -0.707 0.000 1.343 343 H HN 0.291 nan 8.280 nan 0.000 0.382 344 Q N 0.767 120.733 119.800 0.276 0.000 2.230 344 Q HA 0.651 4.983 4.340 -0.013 0.000 0.253 344 Q C -0.783 175.444 176.000 0.378 0.000 0.919 344 Q CA -0.031 55.946 55.803 0.289 0.000 0.908 344 Q CB 1.426 30.264 28.738 0.168 0.000 1.245 344 Q HN 0.365 nan 8.270 nan 0.000 0.437 345 A N 4.853 127.892 122.820 0.366 0.000 2.289 345 A HA 0.653 4.966 4.320 -0.013 0.000 0.298 345 A C -1.087 176.528 177.584 0.052 0.000 1.208 345 A CA -0.555 51.597 52.037 0.192 0.000 0.845 345 A CB 0.116 19.183 19.000 0.112 0.000 1.125 345 A HN 0.740 nan 8.150 nan 0.000 0.517 346 L N 1.319 122.530 121.223 -0.019 0.000 2.342 346 L HA 0.454 4.786 4.340 -0.013 0.000 0.271 346 L C 0.209 177.006 176.870 -0.122 0.000 1.008 346 L CA -1.152 53.663 54.840 -0.040 0.000 0.818 346 L CB 1.602 43.658 42.059 -0.004 0.000 1.296 346 L HN 0.779 nan 8.230 nan 0.000 0.427 347 Q N 1.603 121.340 119.800 -0.105 0.000 2.436 347 Q HA -0.011 4.321 4.340 -0.013 0.000 0.326 347 Q C 0.042 175.955 176.000 -0.145 0.000 1.079 347 Q CA 0.680 56.404 55.803 -0.131 0.000 1.049 347 Q CB 0.582 29.271 28.738 -0.082 0.000 1.047 347 Q HN 0.643 nan 8.270 nan 0.000 0.386 351 H N 2.022 121.065 119.070 -0.044 0.000 2.505 351 H HA 0.550 5.109 4.556 0.005 0.000 0.338 351 H C -1.332 173.820 175.328 -0.293 0.000 1.057 351 H CA -0.534 55.474 56.048 -0.067 0.000 1.202 351 H CB 1.192 30.938 29.762 -0.026 0.000 1.466 351 H HN 0.388 nan 8.280 nan 0.000 0.499 352 F N 1.832 121.867 119.950 0.143 0.000 2.556 352 F HA 0.421 4.941 4.527 -0.011 0.000 0.327 352 F C 0.402 176.245 175.800 0.073 0.000 1.059 352 F CA -0.870 57.178 58.000 0.080 0.000 0.953 352 F CB 2.071 41.097 39.000 0.044 0.000 1.227 352 F HN 0.390 nan 8.300 nan 0.000 0.478 353 K N -0.198 120.344 120.400 0.237 0.000 2.480 353 K HA 0.882 5.194 4.320 -0.013 0.000 0.258 353 K C -2.204 174.468 176.600 0.120 0.000 0.990 353 K CA -1.047 55.327 56.287 0.144 0.000 0.857 353 K CB 2.583 35.136 32.500 0.088 0.000 1.384 353 K HN 0.483 nan 8.250 nan 0.000 0.446 354 V N 0.923 120.886 119.914 0.081 0.000 2.686 354 V HA 0.379 4.492 4.120 -0.013 0.000 0.306 354 V C -1.399 174.722 176.094 0.044 0.000 1.065 354 V CA -0.816 61.519 62.300 0.058 0.000 0.894 354 V CB 2.011 33.862 31.823 0.047 0.000 1.004 354 V HN 0.823 nan 8.190 nan 0.000 0.424 355 K N 3.784 124.206 120.400 0.036 0.000 2.227 355 K HA 0.461 4.773 4.320 -0.013 0.000 0.280 355 K C 0.578 177.196 176.600 0.030 0.000 1.041 355 K CA -0.050 56.255 56.287 0.030 0.000 0.905 355 K CB 1.628 34.143 32.500 0.024 0.000 1.068 355 K HN 0.672 nan 8.250 nan 0.000 0.470 356 V N 0.306 120.239 119.914 0.031 0.000 3.565 356 V HA 0.043 4.155 4.120 -0.013 0.000 0.260 356 V C 0.780 176.899 176.094 0.042 0.000 1.231 356 V CA 0.673 62.994 62.300 0.036 0.000 1.100 356 V CB -0.051 31.793 31.823 0.034 0.000 0.807 356 V HN 0.724 nan 8.190 nan 0.000 0.454 357 D N 2.323 122.745 120.400 0.037 0.000 2.092 357 D HA -0.097 4.535 4.640 -0.013 0.000 0.193 357 D C -0.385 175.947 176.300 0.054 0.000 0.994 357 D CA 2.103 56.127 54.000 0.040 0.000 0.828 357 D CB -1.730 39.089 40.800 0.031 0.000 0.963 357 D HN 0.419 nan 8.370 nan 0.000 0.450 358 P HA -0.148 nan 4.420 nan 0.000 0.216 358 P C 1.097 178.455 177.300 0.097 0.000 1.150 358 P CA 1.803 64.932 63.100 0.049 0.000 0.843 358 P CB -0.060 31.645 31.700 0.010 0.000 0.787 359 A N -1.026 121.852 122.820 0.096 0.000 1.930 359 A HA -0.077 4.235 4.320 -0.013 0.000 0.215 359 A C 2.296 179.994 177.584 0.190 0.000 1.176 359 A CA 1.332 53.461 52.037 0.154 0.000 0.632 359 A CB -1.436 17.626 19.000 0.104 0.000 0.819 359 A HN 0.020 nan 8.150 nan 0.000 0.445 360 V N -0.105 119.880 119.914 0.118 0.000 2.323 360 V HA -0.180 3.932 4.120 -0.013 0.000 0.244 360 V C 3.028 179.180 176.094 0.097 0.000 1.041 360 V CA 1.742 64.094 62.300 0.087 0.000 1.025 360 V CB -1.145 30.711 31.823 0.055 0.000 0.656 360 V HN 0.568 nan 8.190 nan 0.000 0.451 361 A N -0.722 122.166 122.820 0.112 0.000 2.076 361 A HA -0.280 4.032 4.320 -0.013 0.000 0.220 361 A C 2.106 179.803 177.584 0.189 0.000 1.160 361 A CA 1.908 54.015 52.037 0.117 0.000 0.653 361 A CB -0.763 18.300 19.000 0.105 0.000 0.801 361 A HN 0.831 nan 8.150 nan 0.000 0.455 362 W N 0.206 121.507 121.300 0.001 0.000 2.444 362 W HA -0.028 4.623 4.660 -0.014 0.000 0.308 362 W C 2.276 178.795 176.519 -0.000 0.000 1.183 362 W CA 1.043 58.388 57.345 -0.000 0.000 1.340 362 W CB -0.181 29.279 29.460 -0.000 0.000 1.138 362 W HN 0.399 nan 8.180 nan 0.000 0.510 363 A N 1.196 123.978 122.820 -0.064 0.000 1.892 363 A HA -0.282 4.030 4.320 -0.013 0.000 0.218 363 A C 2.061 179.513 177.584 -0.220 0.000 1.188 363 A CA 3.127 55.031 52.037 -0.222 0.000 0.631 363 A CB -1.525 17.435 19.000 -0.067 0.000 0.822 363 A HN 0.444 nan 8.150 nan 0.000 0.447 364 V N -1.487 118.360 119.914 -0.112 0.000 2.427 364 V HA 0.057 4.169 4.120 -0.013 0.000 0.248 364 V C 1.469 177.488 176.094 -0.125 0.000 1.051 364 V CA 1.536 63.781 62.300 -0.092 0.000 1.048 364 V CB -1.128 30.672 31.823 -0.038 0.000 0.666 364 V HN 0.559 nan 8.190 nan 0.000 0.456 365 L N 0.000 121.138 121.223 -0.142 0.000 2.949 365 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 365 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 365 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502