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 2wyl_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKVKSITRES WILSTFPEWG SWLNEEIEQE QVAPGTFAXW WLGCTGIWLK DATA SEQUENCE SEGGTNVCVD FWCGTGKQSH GXXXXXXXXX XXXXXXXXXX QPNLRTTPFV DATA SEQUENCE LDPFAIRQID AVLATHDHND HIDVNVAAAV XQNCADDVPF IGPKTCVDLW DATA SEQUENCE IGWGVPKERC IVVKPGDVVK VKDIEIHALD AFDXXXXXXX XXXXXXXXXX DATA SEQUENCE XXGXDDRAVN YLFKTPGGSL YHSGDSHYSN YYAKHGNEHQ IDVALGSYGE DATA SEQUENCE NPRGITDKXT SADXLRXGEA LNAKVVIPFH HDIWSNFQAD PQEIRVLWEX DATA SEQUENCE KKDRLKYGFK PFIWQVGGKF TWPLDKDNFE YHYPRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 K N 0.742 121.141 120.400 -0.003 0.000 2.280 3 K HA -0.048 4.271 4.320 -0.000 0.000 0.202 3 K C 1.933 178.530 176.600 -0.005 0.000 1.047 3 K CA 1.658 57.944 56.287 -0.001 0.000 0.942 3 K CB -0.563 31.936 32.500 -0.000 0.000 0.739 3 K HN 0.687 nan 8.250 nan 0.000 0.457 4 V N -1.513 118.395 119.914 -0.010 0.000 3.141 4 V HA -0.067 4.053 4.120 -0.000 0.000 0.265 4 V C 1.526 177.612 176.094 -0.012 0.000 1.126 4 V CA 1.235 63.526 62.300 -0.016 0.000 1.141 4 V CB -0.212 31.599 31.823 -0.020 0.000 0.743 4 V HN 0.108 nan 8.190 nan 0.000 0.492 5 K N 1.141 121.538 120.400 -0.006 0.000 2.350 5 K HA 0.196 4.516 4.320 -0.000 0.000 0.196 5 K C 2.405 179.006 176.600 0.002 0.000 1.084 5 K CA 1.229 57.514 56.287 -0.003 0.000 0.967 5 K CB 0.372 32.870 32.500 -0.003 0.000 0.950 5 K HN 0.687 nan 8.250 nan 0.000 0.512 6 S N 0.794 116.496 115.700 0.005 0.000 2.395 6 S HA 0.074 4.544 4.470 -0.000 0.000 0.225 6 S C 1.234 175.845 174.600 0.019 0.000 1.027 6 S CA -0.016 58.190 58.200 0.010 0.000 0.965 6 S CB -0.387 62.819 63.200 0.009 0.000 0.812 6 S HN 0.085 nan 8.310 nan 0.000 0.482 7 I N 3.538 124.121 120.570 0.022 0.000 2.618 7 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 7 I C 0.767 176.910 176.117 0.042 0.000 1.146 7 I CA 0.024 61.349 61.300 0.041 0.000 1.425 7 I CB 0.722 38.743 38.000 0.036 0.000 1.383 7 I HN 0.424 nan 8.210 nan 0.000 0.562 8 T N 2.644 117.241 114.554 0.071 0.000 2.927 8 T HA 0.356 4.706 4.350 -0.000 0.000 0.286 8 T C 0.928 175.717 174.700 0.148 0.000 1.040 8 T CA -0.895 61.250 62.100 0.076 0.000 1.010 8 T CB 1.791 70.694 68.868 0.058 0.000 1.177 8 T HN 0.589 nan 8.240 nan 0.000 0.546 9 R N 0.627 121.217 120.500 0.150 0.000 2.096 9 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 9 R C 2.122 178.606 176.300 0.307 0.000 1.139 9 R CA 2.196 58.464 56.100 0.280 0.000 0.952 9 R CB -0.297 30.118 30.300 0.192 0.000 0.854 9 R HN 0.835 nan 8.270 nan 0.000 0.436 10 E N 0.326 120.615 120.200 0.149 0.000 2.107 10 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 10 E C 1.879 178.515 176.600 0.061 0.000 0.982 10 E CA 1.505 57.947 56.400 0.070 0.000 0.809 10 E CB -0.441 29.274 29.700 0.024 0.000 0.756 10 E HN 0.459 nan 8.360 nan 0.000 0.459 11 S N 0.539 116.296 115.700 0.096 0.000 2.387 11 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 11 S C 1.875 176.550 174.600 0.126 0.000 1.026 11 S CA 0.746 58.994 58.200 0.081 0.000 0.972 11 S CB -0.936 62.309 63.200 0.075 0.000 0.814 11 S HN 0.515 nan 8.310 nan 0.000 0.477 12 W N 2.467 123.782 121.300 0.026 0.000 2.338 12 W HA 0.015 4.675 4.660 -0.000 0.000 0.304 12 W C 1.620 178.201 176.519 0.103 0.000 1.212 12 W CA 1.047 58.418 57.345 0.044 0.000 1.264 12 W CB -0.543 28.946 29.460 0.050 0.000 1.142 12 W HN 0.278 nan 8.180 nan 0.000 0.512 13 I N 0.554 120.963 120.570 -0.269 0.000 2.202 13 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 13 I C 2.432 178.477 176.117 -0.121 0.000 1.091 13 I CA 1.450 62.536 61.300 -0.357 0.000 1.368 13 I CB -0.744 37.056 38.000 -0.333 0.000 1.058 13 I HN -0.052 nan 8.210 nan 0.000 0.410 14 L N -0.121 121.043 121.223 -0.098 0.000 2.353 14 L HA -0.144 4.196 4.340 -0.000 0.000 0.220 14 L C 2.243 179.068 176.870 -0.075 0.000 1.133 14 L CA 0.823 55.617 54.840 -0.078 0.000 0.798 14 L CB -0.394 41.627 42.059 -0.063 0.000 0.922 14 L HN 0.173 nan 8.230 nan 0.000 0.445 15 S N -1.917 113.729 115.700 -0.090 0.000 2.486 15 S HA -0.007 4.463 4.470 -0.000 0.000 0.220 15 S C 1.743 176.246 174.600 -0.161 0.000 1.011 15 S CA 0.847 58.997 58.200 -0.084 0.000 0.921 15 S CB 0.313 63.501 63.200 -0.021 0.000 0.785 15 S HN 0.392 nan 8.310 nan 0.000 0.517 16 T N 0.728 115.095 114.554 -0.312 0.000 2.969 16 T HA 0.388 4.738 4.350 -0.000 0.000 0.250 16 T C -0.151 174.108 174.700 -0.734 0.000 1.021 16 T CA 0.187 61.941 62.100 -0.578 0.000 1.003 16 T CB 0.116 68.434 68.868 -0.916 0.000 1.040 16 T HN 0.177 nan 8.240 nan 0.000 0.492 17 F N 2.532 122.325 119.950 -0.261 0.000 2.508 17 F HA 0.527 5.054 4.527 -0.000 0.000 0.325 17 F C -2.192 173.498 175.800 -0.183 0.000 1.090 17 F CA -2.679 55.173 58.000 -0.246 0.000 0.945 17 F CB 0.891 39.669 39.000 -0.370 0.000 1.156 17 F HN -0.183 nan 8.300 nan 0.000 0.463 18 P HA 0.145 nan 4.420 nan 0.000 0.272 18 P C -0.059 177.280 177.300 0.065 0.000 1.230 18 P CA -0.132 63.022 63.100 0.089 0.000 0.788 18 P CB 1.136 32.918 31.700 0.137 0.000 0.949 19 E N 0.450 120.715 120.200 0.108 0.000 2.085 19 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 19 E C 1.255 177.981 176.600 0.210 0.000 0.994 19 E CA 1.758 58.203 56.400 0.075 0.000 0.801 19 E CB -0.403 29.401 29.700 0.172 0.000 0.743 19 E HN 0.546 nan 8.360 nan 0.000 0.453 20 W N 0.393 121.671 121.300 -0.037 0.000 3.139 20 W HA 0.324 4.984 4.660 -0.000 0.000 0.260 20 W C 1.504 178.039 176.519 0.027 0.000 1.312 20 W CA 0.841 58.166 57.345 -0.034 0.000 1.606 20 W CB -0.455 29.007 29.460 0.004 0.000 1.118 20 W HN 0.243 nan 8.180 nan 0.000 0.675 21 G N 1.061 109.989 108.800 0.213 0.000 2.596 21 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.304 21 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.304 21 G C 1.061 176.061 174.900 0.168 0.000 1.189 21 G CA 1.785 46.969 45.100 0.141 0.000 0.986 21 G HN 0.540 nan 8.290 nan 0.000 0.548 22 S N -0.634 115.153 115.700 0.146 0.000 2.593 22 S HA 0.184 4.654 4.470 -0.000 0.000 0.236 22 S C 1.437 176.104 174.600 0.112 0.000 0.991 22 S CA 0.818 59.077 58.200 0.098 0.000 0.963 22 S CB -0.020 63.204 63.200 0.039 0.000 0.865 22 S HN 0.972 nan 8.310 nan 0.000 0.488 23 W N 1.855 123.160 121.300 0.008 0.000 2.318 23 W HA -0.186 4.473 4.660 -0.000 0.000 0.313 23 W C 1.366 177.874 176.519 -0.018 0.000 1.221 23 W CA 1.053 58.388 57.345 -0.017 0.000 1.266 23 W CB -0.540 28.889 29.460 -0.051 0.000 1.150 23 W HN 0.490 nan 8.180 nan 0.000 0.496 24 L N 2.031 123.433 121.223 0.298 0.000 2.109 24 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 24 L C 1.960 178.642 176.870 -0.313 0.000 1.086 24 L CA 2.275 57.153 54.840 0.063 0.000 0.760 24 L CB -1.278 40.903 42.059 0.203 0.000 0.910 24 L HN -0.079 nan 8.230 nan 0.000 0.437 25 N N -0.164 118.378 118.700 -0.262 0.000 2.061 25 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 25 N C 1.631 176.924 175.510 -0.363 0.000 1.030 25 N CA 1.961 54.788 53.050 -0.371 0.000 0.856 25 N CB -0.169 38.188 38.487 -0.217 0.000 1.023 25 N HN 0.477 nan 8.380 nan 0.000 0.424 26 E N 0.342 120.371 120.200 -0.285 0.000 2.072 26 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 26 E C 1.827 178.227 176.600 -0.333 0.000 0.985 26 E CA 0.806 57.035 56.400 -0.285 0.000 0.801 26 E CB -0.021 29.511 29.700 -0.280 0.000 0.750 26 E HN 0.449 nan 8.360 nan 0.000 0.452 27 E N 0.869 120.825 120.200 -0.407 0.000 2.072 27 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 27 E C 2.047 178.455 176.600 -0.320 0.000 0.985 27 E CA 0.787 56.990 56.400 -0.330 0.000 0.801 27 E CB 0.002 29.540 29.700 -0.270 0.000 0.750 27 E HN 0.226 nan 8.360 nan 0.000 0.452 28 I N 1.022 121.214 120.570 -0.629 0.000 2.286 28 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 28 I C 2.585 178.457 176.117 -0.407 0.000 1.115 28 I CA 1.155 61.922 61.300 -0.889 0.000 1.392 28 I CB -0.221 36.920 38.000 -1.432 0.000 1.065 28 I HN 0.243 nan 8.210 nan 0.000 0.418 29 E N 0.658 120.662 120.200 -0.326 0.000 2.107 29 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 29 E C 2.050 178.593 176.600 -0.095 0.000 0.982 29 E CA 0.974 57.269 56.400 -0.174 0.000 0.809 29 E CB 0.116 29.714 29.700 -0.170 0.000 0.756 29 E HN 0.531 nan 8.360 nan 0.000 0.459 30 Q N 0.238 119.973 119.800 -0.108 0.000 2.432 30 Q HA -0.042 4.298 4.340 -0.000 0.000 0.205 30 Q C -0.038 175.966 176.000 0.007 0.000 0.945 30 Q CA 0.049 55.817 55.803 -0.057 0.000 0.924 30 Q CB 0.341 29.026 28.738 -0.090 0.000 1.016 30 Q HN 0.034 nan 8.270 nan 0.000 0.503 31 E N 1.728 121.960 120.200 0.053 0.000 2.265 31 E HA -0.035 4.315 4.350 -0.000 0.000 0.272 31 E C -0.910 175.773 176.600 0.138 0.000 1.067 31 E CA 0.350 56.847 56.400 0.162 0.000 0.900 31 E CB 0.409 30.338 29.700 0.383 0.000 1.017 31 E HN 0.027 nan 8.360 nan 0.000 0.431 32 Q N 3.608 123.470 119.800 0.104 0.000 2.503 32 Q HA 0.247 4.587 4.340 -0.000 0.000 0.227 32 Q C -0.799 175.252 176.000 0.085 0.000 1.109 32 Q CA -0.688 55.164 55.803 0.081 0.000 0.922 32 Q CB 1.211 29.979 28.738 0.049 0.000 1.249 32 Q HN 0.366 nan 8.270 nan 0.000 0.530 33 V N 2.363 122.342 119.914 0.109 0.000 2.450 33 V HA 0.108 4.228 4.120 -0.000 0.000 0.281 33 V C 0.610 176.742 176.094 0.064 0.000 1.019 33 V CA -0.219 62.140 62.300 0.098 0.000 1.062 33 V CB 0.239 32.147 31.823 0.142 0.000 0.979 33 V HN 0.726 nan 8.190 nan 0.000 0.477 34 A N 8.304 131.143 122.820 0.032 0.000 2.407 34 A HA 0.582 4.902 4.320 -0.000 0.000 0.248 34 A C -2.214 175.383 177.584 0.021 0.000 1.082 34 A CA -1.368 50.678 52.037 0.014 0.000 0.785 34 A CB -0.100 18.891 19.000 -0.016 0.000 1.020 34 A HN 0.693 nan 8.150 nan 0.000 0.489 35 P HA 0.254 nan 4.420 nan 0.000 0.266 35 P C 0.984 178.295 177.300 0.018 0.000 1.195 35 P CA 1.831 64.948 63.100 0.029 0.000 0.768 35 P CB 0.612 32.325 31.700 0.022 0.000 0.838 36 G N 1.147 109.974 108.800 0.045 0.000 2.179 36 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 36 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 36 G C 0.236 175.156 174.900 0.033 0.000 0.977 36 G CA 0.424 45.549 45.100 0.041 0.000 0.641 36 G HN 0.885 nan 8.290 nan 0.000 0.533 37 T N -1.459 113.121 114.554 0.044 0.000 2.906 37 T HA 0.808 5.157 4.350 -0.000 0.000 0.295 37 T C -0.455 174.341 174.700 0.160 0.000 1.075 37 T CA -0.367 61.737 62.100 0.006 0.000 1.005 37 T CB 2.554 71.354 68.868 -0.113 0.000 1.136 37 T HN 1.527 nan 8.240 nan 0.000 0.498 38 F N 0.083 120.115 119.950 0.137 0.000 2.576 38 F HA 0.942 5.469 4.527 -0.000 0.000 0.313 38 F C -0.411 175.409 175.800 0.034 0.000 1.078 38 F CA -1.365 56.693 58.000 0.098 0.000 0.921 38 F CB 1.137 40.205 39.000 0.113 0.000 1.232 38 F HN 0.925 nan 8.300 nan 0.000 0.459 42 W N 4.911 125.943 121.300 -0.446 0.000 2.358 42 W HA 0.479 5.139 4.660 -0.000 0.000 0.307 42 W C 0.025 176.340 176.519 -0.341 0.000 1.203 42 W CA -0.745 56.199 57.345 -0.667 0.000 1.279 42 W CB 0.378 28.938 29.460 -1.500 0.000 1.264 42 W HN 0.352 nan 8.180 nan 0.000 0.474 43 L N 6.527 127.772 121.223 0.037 0.000 2.607 43 L HA 0.350 4.690 4.340 -0.000 0.000 0.228 43 L C 1.104 177.798 176.870 -0.292 0.000 1.123 43 L CA 0.381 55.136 54.840 -0.142 0.000 0.890 43 L CB -0.960 41.058 42.059 -0.069 0.000 1.103 43 L HN 0.690 nan 8.230 nan 0.000 0.468 44 G N -1.363 107.077 108.800 -0.599 0.000 2.697 44 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 44 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 44 G C -0.070 174.659 174.900 -0.286 0.000 1.179 44 G CA -0.759 43.940 45.100 -0.667 0.000 0.765 44 G HN 0.159 nan 8.290 nan 0.000 0.649 45 C N -0.320 118.805 119.300 -0.292 0.000 0.385 45 C HA -0.288 4.171 4.460 -0.000 0.000 0.026 45 C C 2.708 177.505 174.990 -0.322 0.000 0.223 45 C CA 3.569 62.376 59.018 -0.352 0.000 0.515 45 C CB -1.120 26.306 27.740 -0.523 0.000 3.212 45 C HN 2.838 nan 8.230 nan 0.000 1.116 46 T N 0.323 114.495 114.554 -0.636 0.000 3.176 46 T HA 0.469 4.819 4.350 -0.000 0.000 0.263 46 T C 0.493 175.158 174.700 -0.058 0.000 1.021 46 T CA 1.094 62.680 62.100 -0.857 0.000 0.905 46 T CB -0.211 68.136 68.868 -0.867 0.000 1.057 46 T HN 1.828 nan 8.240 nan 0.000 0.558 47 G N 2.223 111.080 108.800 0.095 0.000 2.354 47 G HA2 0.506 4.466 3.960 -0.000 0.000 0.266 47 G HA3 0.506 4.466 3.960 -0.000 0.000 0.266 47 G C -0.464 174.647 174.900 0.351 0.000 1.242 47 G CA -0.351 44.900 45.100 0.251 0.000 0.923 47 G HN 0.480 nan 8.290 nan 0.000 0.476 48 I N 2.935 123.699 120.570 0.323 0.000 2.466 48 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 48 I C -0.853 175.385 176.117 0.202 0.000 1.026 48 I CA -1.239 60.262 61.300 0.334 0.000 1.078 48 I CB 2.009 40.256 38.000 0.411 0.000 1.249 48 I HN 0.536 nan 8.210 nan 0.000 0.429 49 W N 7.995 129.366 121.300 0.118 0.000 2.391 49 W HA 0.527 5.187 4.660 -0.000 0.000 0.311 49 W C -1.766 174.889 176.519 0.227 0.000 1.087 49 W CA -0.753 56.642 57.345 0.084 0.000 1.209 49 W CB 1.819 31.304 29.460 0.042 0.000 1.273 49 W HN 0.359 nan 8.180 nan 0.000 0.482 50 L N 6.606 127.842 121.223 0.022 0.000 2.362 50 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 50 L C -1.029 175.927 176.870 0.143 0.000 0.998 50 L CA -0.446 54.438 54.840 0.073 0.000 0.820 50 L CB 1.739 43.612 42.059 -0.310 0.000 1.270 50 L HN 0.427 nan 8.230 nan 0.000 0.415 51 K N 3.157 123.762 120.400 0.343 0.000 2.545 51 K HA 0.574 4.893 4.320 -0.000 0.000 0.252 51 K C -0.614 176.129 176.600 0.238 0.000 0.948 51 K CA -0.400 56.085 56.287 0.331 0.000 0.827 51 K CB 1.314 34.151 32.500 0.561 0.000 1.128 51 K HN 0.837 nan 8.250 nan 0.000 0.429 52 S N 1.894 117.684 115.700 0.149 0.000 2.686 52 S HA 0.081 4.551 4.470 -0.000 0.000 0.270 52 S C 1.164 175.851 174.600 0.146 0.000 1.194 52 S CA -0.190 58.100 58.200 0.149 0.000 0.990 52 S CB 1.091 64.343 63.200 0.087 0.000 1.029 52 S HN 0.764 nan 8.310 nan 0.000 0.560 53 E N 0.076 120.357 120.200 0.135 0.000 2.204 53 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 53 E C 1.560 178.210 176.600 0.082 0.000 0.990 53 E CA 1.092 57.555 56.400 0.104 0.000 0.821 53 E CB -0.948 28.808 29.700 0.093 0.000 0.750 53 E HN 0.774 nan 8.360 nan 0.000 0.477 54 G N 0.192 109.037 108.800 0.075 0.000 3.026 54 G HA2 0.213 4.173 3.960 -0.000 0.000 0.208 54 G HA3 0.213 4.173 3.960 -0.000 0.000 0.208 54 G C 1.083 176.018 174.900 0.057 0.000 1.169 54 G CA 0.002 45.136 45.100 0.057 0.000 0.788 54 G HN 0.555 nan 8.290 nan 0.000 0.533 55 G N -0.555 108.292 108.800 0.078 0.000 2.162 55 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 55 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 55 G C 0.415 175.362 174.900 0.079 0.000 0.976 55 G CA 0.379 45.531 45.100 0.087 0.000 0.655 55 G HN 0.640 nan 8.290 nan 0.000 0.533 56 T N 2.133 116.721 114.554 0.056 0.000 2.769 56 T HA 0.370 4.720 4.350 -0.000 0.000 0.293 56 T C 0.314 175.017 174.700 0.006 0.000 0.931 56 T CA -0.088 62.020 62.100 0.014 0.000 1.139 56 T CB 0.660 69.521 68.868 -0.012 0.000 0.881 56 T HN 0.340 nan 8.240 nan 0.000 0.532 57 N N 2.511 121.197 118.700 -0.024 0.000 2.421 57 N HA 0.522 5.262 4.740 -0.000 0.000 0.285 57 N C -1.009 174.243 175.510 -0.429 0.000 1.027 57 N CA -0.372 52.619 53.050 -0.098 0.000 0.918 57 N CB 2.134 40.709 38.487 0.146 0.000 1.152 57 N HN 0.283 nan 8.380 nan 0.000 0.485 58 V N 1.437 120.915 119.914 -0.726 0.000 2.808 58 V HA 0.284 4.404 4.120 -0.000 0.000 0.308 58 V C -0.837 174.642 176.094 -1.026 0.000 1.099 58 V CA -0.718 61.118 62.300 -0.774 0.000 0.920 58 V CB 2.456 33.926 31.823 -0.588 0.000 1.014 58 V HN 0.753 nan 8.190 nan 0.000 0.425 59 C N 6.144 124.933 119.300 -0.852 0.000 2.322 59 C HA 0.798 5.258 4.460 -0.000 0.000 0.324 59 C C -0.465 174.335 174.990 -0.318 0.000 1.249 59 C CA -0.316 58.320 59.018 -0.637 0.000 1.453 59 C CB 0.364 27.734 27.740 -0.615 0.000 2.145 59 C HN 0.680 nan 8.230 nan 0.000 0.466 60 V N 5.888 125.680 119.914 -0.204 0.000 2.448 60 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 60 V C -0.015 176.113 176.094 0.055 0.000 1.025 60 V CA -0.305 61.925 62.300 -0.117 0.000 0.859 60 V CB 1.610 33.278 31.823 -0.259 0.000 0.988 60 V HN 0.919 nan 8.190 nan 0.000 0.431 61 D N 1.526 121.997 120.400 0.118 0.000 2.911 61 D HA -0.224 4.416 4.640 -0.000 0.000 0.227 61 D C -0.218 176.226 176.300 0.240 0.000 1.164 61 D CA 0.868 54.970 54.000 0.170 0.000 0.782 61 D CB -0.885 40.005 40.800 0.149 0.000 1.094 61 D HN 0.485 nan 8.370 nan 0.000 0.425 62 F N 1.028 121.037 119.950 0.098 0.000 2.506 62 F HA 0.317 4.844 4.527 -0.000 0.000 0.369 62 F C 0.037 175.927 175.800 0.151 0.000 1.114 62 F CA -1.021 57.038 58.000 0.097 0.000 1.121 62 F CB -0.043 39.011 39.000 0.090 0.000 1.104 62 F HN 0.063 nan 8.300 nan 0.000 0.564 63 W N 7.271 128.452 121.300 -0.200 0.000 2.529 63 W HA 0.445 5.105 4.660 -0.000 0.000 0.321 63 W C -0.961 175.291 176.519 -0.445 0.000 1.047 63 W CA -1.232 55.929 57.345 -0.307 0.000 1.216 63 W CB 1.488 30.806 29.460 -0.237 0.000 1.357 63 W HN 0.464 nan 8.180 nan 0.000 0.489 64 C N 5.426 124.150 119.300 -0.960 0.000 3.115 64 C HA 0.462 4.921 4.460 -0.000 0.000 0.277 64 C C 1.224 175.800 174.990 -0.691 0.000 1.460 64 C CA 0.030 58.622 59.018 -0.710 0.000 1.789 64 C CB -1.036 26.417 27.740 -0.480 0.000 2.674 64 C HN 0.821 nan 8.230 nan 0.000 0.582 65 G N 0.389 108.238 108.800 -1.585 0.000 2.510 65 G HA2 0.545 4.505 3.960 -0.000 0.000 0.280 65 G HA3 0.545 4.505 3.960 -0.000 0.000 0.280 65 G C -0.333 174.053 174.900 -0.858 0.000 1.386 65 G CA 0.264 44.765 45.100 -0.998 0.000 1.047 65 G HN 0.270 nan 8.290 nan 0.000 0.527 66 T N -2.953 111.501 114.554 -0.167 0.000 2.778 66 T HA 0.614 4.963 4.350 -0.000 0.000 0.293 66 T C 0.773 175.809 174.700 0.560 0.000 1.144 66 T CA 0.412 62.615 62.100 0.172 0.000 1.010 66 T CB 1.117 70.047 68.868 0.104 0.000 1.325 66 T HN 0.836 nan 8.240 nan 0.000 0.515 67 G N 0.714 109.891 108.800 0.629 0.000 2.735 67 G HA2 0.398 4.358 3.960 -0.000 0.000 0.192 67 G HA3 0.398 4.358 3.960 -0.000 0.000 0.192 67 G C -0.550 174.479 174.900 0.216 0.000 1.547 67 G CA -0.443 44.969 45.100 0.520 0.000 1.080 67 G HN 0.783 nan 8.290 nan 0.000 0.569 68 K N 0.095 120.560 120.400 0.109 0.000 2.295 68 K HA 0.156 4.476 4.320 -0.000 0.000 0.270 68 K C 0.367 176.988 176.600 0.035 0.000 1.011 68 K CA 0.205 56.511 56.287 0.031 0.000 0.953 68 K CB 1.424 33.900 32.500 -0.040 0.000 0.956 68 K HN 0.448 nan 8.250 nan 0.000 0.477 69 Q N 0.089 119.896 119.800 0.012 0.000 2.185 69 Q HA 0.099 4.439 4.340 -0.000 0.000 0.234 69 Q C -0.155 175.848 176.000 0.005 0.000 0.819 69 Q CA -0.114 55.696 55.803 0.012 0.000 0.961 69 Q CB 1.336 30.078 28.738 0.008 0.000 1.140 69 Q HN 0.557 nan 8.270 nan 0.000 0.492 70 S N -2.011 113.677 115.700 -0.019 0.000 2.611 70 S HA 0.257 4.727 4.470 -0.000 0.000 0.268 70 S C -0.702 173.864 174.600 -0.057 0.000 1.156 70 S CA -0.560 57.641 58.200 0.002 0.000 0.817 70 S CB 0.670 63.894 63.200 0.040 0.000 1.122 70 S HN 0.243 nan 8.310 nan 0.000 0.466 71 H N 0.868 119.952 119.070 0.023 0.000 2.512 71 H HA 0.269 4.825 4.556 -0.000 0.000 0.279 71 H C 1.492 176.829 175.328 0.015 0.000 0.999 71 H CA 1.132 57.191 56.048 0.019 0.000 1.283 71 H CB -0.157 29.616 29.762 0.018 0.000 1.421 71 H HN 0.588 nan 8.280 nan 0.000 0.554 93 P HA 0.088 nan 4.420 nan 0.000 0.225 93 P C -0.972 176.318 177.300 -0.016 0.000 1.813 93 P CA -0.121 62.958 63.100 -0.036 0.000 1.013 93 P CB -0.516 31.180 31.700 -0.007 0.000 1.961 94 N N 3.056 121.711 118.700 -0.075 0.000 2.437 94 N HA 0.163 4.903 4.740 -0.000 0.000 0.243 94 N C -0.849 174.719 175.510 0.097 0.000 1.041 94 N CA -0.381 52.615 53.050 -0.089 0.000 0.940 94 N CB 1.076 39.206 38.487 -0.595 0.000 1.133 94 N HN 0.179 nan 8.380 nan 0.000 0.506 95 L N 1.344 122.755 121.223 0.312 0.000 2.329 95 L HA 0.444 4.784 4.340 -0.000 0.000 0.279 95 L C 0.812 177.990 176.870 0.514 0.000 1.014 95 L CA -1.069 53.984 54.840 0.356 0.000 0.814 95 L CB 1.873 44.054 42.059 0.203 0.000 1.257 95 L HN 0.444 nan 8.230 nan 0.000 0.424 96 R N 0.872 121.649 120.500 0.461 0.000 2.421 96 R HA 0.099 4.439 4.340 -0.000 0.000 0.305 96 R C 0.472 176.847 176.300 0.124 0.000 1.039 96 R CA 0.287 56.519 56.100 0.220 0.000 1.003 96 R CB 0.542 30.933 30.300 0.152 0.000 0.959 96 R HN 0.777 nan 8.270 nan 0.000 0.427 97 T N -0.404 114.180 114.554 0.050 0.000 3.092 97 T HA 0.139 4.489 4.350 -0.000 0.000 0.258 97 T C 0.024 174.706 174.700 -0.030 0.000 1.031 97 T CA -0.305 61.824 62.100 0.048 0.000 0.925 97 T CB 0.424 69.343 68.868 0.086 0.000 1.036 97 T HN 0.430 nan 8.240 nan 0.000 0.544 98 T N 4.823 119.307 114.554 -0.117 0.000 2.807 98 T HA 0.538 4.888 4.350 -0.000 0.000 0.279 98 T C -2.656 171.934 174.700 -0.183 0.000 0.993 98 T CA -1.319 60.651 62.100 -0.216 0.000 0.970 98 T CB 2.163 70.796 68.868 -0.391 0.000 0.950 98 T HN 0.085 nan 8.240 nan 0.000 0.441 99 P HA 0.339 nan 4.420 nan 0.000 0.275 99 P C -0.903 176.308 177.300 -0.149 0.000 1.266 99 P CA -0.637 62.463 63.100 0.000 0.000 0.793 99 P CB 0.574 32.287 31.700 0.021 0.000 1.074 100 F N 0.037 119.875 119.950 -0.187 0.000 2.375 100 F HA 0.082 4.609 4.527 -0.000 0.000 0.362 100 F C 1.531 177.136 175.800 -0.326 0.000 1.129 100 F CA -0.365 57.508 58.000 -0.211 0.000 1.154 100 F CB 0.280 39.222 39.000 -0.096 0.000 1.205 100 F HN 0.012 nan 8.300 nan 0.000 0.513 101 V N 1.265 120.899 119.914 -0.468 0.000 3.235 101 V HA 0.177 4.296 4.120 -0.000 0.000 0.259 101 V C 0.095 176.074 176.094 -0.190 0.000 1.133 101 V CA 0.507 62.309 62.300 -0.831 0.000 1.128 101 V CB -0.226 30.780 31.823 -1.362 0.000 0.757 101 V HN 0.457 nan 8.190 nan 0.000 0.469 102 L N 1.147 122.352 121.223 -0.030 0.000 2.408 102 L HA 0.711 5.051 4.340 -0.000 0.000 0.268 102 L C -1.250 175.759 176.870 0.232 0.000 0.986 102 L CA -0.343 54.529 54.840 0.054 0.000 0.820 102 L CB 1.928 43.906 42.059 -0.135 0.000 1.303 102 L HN 0.113 nan 8.230 nan 0.000 0.411 103 D N 5.805 126.307 120.400 0.171 0.000 2.347 103 D HA 0.335 4.975 4.640 -0.000 0.000 0.235 103 D C -1.815 174.613 176.300 0.213 0.000 1.149 103 D CA -2.111 52.013 54.000 0.206 0.000 0.850 103 D CB 1.794 42.689 40.800 0.158 0.000 1.061 103 D HN 0.316 nan 8.370 nan 0.000 0.487 104 P HA -0.117 nan 4.420 nan 0.000 0.218 104 P C 1.223 178.495 177.300 -0.048 0.000 1.149 104 P CA 0.785 63.989 63.100 0.172 0.000 0.817 104 P CB 0.013 31.671 31.700 -0.070 0.000 0.785 105 F N -0.010 119.991 119.950 0.084 0.000 2.802 105 F HA 0.147 4.674 4.527 -0.000 0.000 0.300 105 F C 2.360 178.180 175.800 0.034 0.000 1.168 105 F CA 0.593 58.621 58.000 0.046 0.000 1.433 105 F CB -0.613 38.396 39.000 0.014 0.000 1.115 105 F HN -0.039 nan 8.300 nan 0.000 0.582 106 A N -0.181 122.734 122.820 0.158 0.000 2.220 106 A HA 0.230 4.550 4.320 -0.000 0.000 0.211 106 A C 0.983 178.579 177.584 0.019 0.000 1.176 106 A CA -0.232 51.850 52.037 0.075 0.000 0.834 106 A CB -0.533 18.494 19.000 0.045 0.000 0.868 106 A HN 0.191 nan 8.150 nan 0.000 0.488 107 I N 0.772 121.359 120.570 0.028 0.000 2.741 107 I HA -0.029 4.141 4.170 -0.000 0.000 0.288 107 I C 1.395 177.539 176.117 0.044 0.000 1.192 107 I CA -0.063 61.255 61.300 0.030 0.000 1.426 107 I CB 0.479 38.557 38.000 0.130 0.000 1.367 107 I HN 0.270 nan 8.210 nan 0.000 0.563 108 R N 3.828 124.348 120.500 0.033 0.000 2.342 108 R HA 0.194 4.534 4.340 -0.000 0.000 0.179 108 R C 0.040 176.370 176.300 0.049 0.000 0.989 108 R CA 0.280 56.400 56.100 0.033 0.000 1.125 108 R CB -0.066 30.239 30.300 0.008 0.000 1.211 108 R HN 0.579 nan 8.270 nan 0.000 0.568 109 Q N 1.154 120.991 119.800 0.062 0.000 2.314 109 Q HA 0.507 4.847 4.340 -0.000 0.000 0.257 109 Q C -0.758 175.340 176.000 0.164 0.000 0.975 109 Q CA 0.162 56.015 55.803 0.083 0.000 0.933 109 Q CB 1.534 30.315 28.738 0.071 0.000 1.195 109 Q HN 0.175 nan 8.270 nan 0.000 0.426 110 I N 1.423 122.030 120.570 0.060 0.000 2.743 110 I HA 0.148 4.318 4.170 -0.000 0.000 0.292 110 I C -0.919 175.125 176.117 -0.121 0.000 1.343 110 I CA -0.244 61.030 61.300 -0.043 0.000 1.038 110 I CB 2.125 40.071 38.000 -0.090 0.000 1.311 110 I HN 0.612 nan 8.210 nan 0.000 0.426 111 D N 5.567 125.854 120.400 -0.188 0.000 2.454 111 D HA 0.376 5.015 4.640 -0.000 0.000 0.219 111 D C -0.068 176.094 176.300 -0.230 0.000 1.081 111 D CA 0.394 54.292 54.000 -0.169 0.000 0.867 111 D CB 1.455 42.179 40.800 -0.127 0.000 1.054 111 D HN 0.482 nan 8.370 nan 0.000 0.500 112 A N 0.500 123.123 122.820 -0.329 0.000 2.577 112 A HA 0.491 4.811 4.320 -0.000 0.000 0.297 112 A C -1.346 175.947 177.584 -0.485 0.000 1.060 112 A CA -0.543 51.267 52.037 -0.378 0.000 0.697 112 A CB 1.447 20.276 19.000 -0.286 0.000 1.281 112 A HN -0.113 nan 8.150 nan 0.000 0.402 113 V N 2.480 122.037 119.914 -0.595 0.000 2.398 113 V HA 0.639 4.759 4.120 -0.000 0.000 0.286 113 V C -0.608 175.284 176.094 -0.338 0.000 1.026 113 V CA -0.289 61.672 62.300 -0.565 0.000 0.868 113 V CB 1.043 32.292 31.823 -0.956 0.000 0.982 113 V HN 0.724 nan 8.190 nan 0.000 0.443 114 L N 3.985 125.121 121.223 -0.145 0.000 2.370 114 L HA 0.949 5.289 4.340 -0.000 0.000 0.266 114 L C -0.010 177.002 176.870 0.236 0.000 1.002 114 L CA -0.290 54.553 54.840 0.006 0.000 0.818 114 L CB 2.152 44.044 42.059 -0.279 0.000 1.325 114 L HN 0.760 nan 8.230 nan 0.000 0.418 115 A N -0.174 122.892 122.820 0.409 0.000 2.414 115 A HA 0.635 4.955 4.320 -0.000 0.000 0.306 115 A C 0.413 178.151 177.584 0.256 0.000 1.054 115 A CA 0.168 52.381 52.037 0.293 0.000 0.724 115 A CB 1.413 20.523 19.000 0.184 0.000 1.267 115 A HN 0.828 nan 8.150 nan 0.000 0.418 116 T N -0.901 113.686 114.554 0.056 0.000 2.976 116 T HA 0.292 4.642 4.350 -0.000 0.000 0.257 116 T C 0.619 175.229 174.700 -0.150 0.000 1.051 116 T CA 1.555 63.598 62.100 -0.094 0.000 1.141 116 T CB -0.539 68.262 68.868 -0.113 0.000 0.881 116 T HN 1.131 nan 8.240 nan 0.000 0.461 117 H N -0.882 118.139 119.070 -0.081 0.000 2.948 117 H HA 0.544 5.100 4.556 -0.000 0.000 0.315 117 H C -0.320 174.951 175.328 -0.095 0.000 1.360 117 H CA -0.543 55.430 56.048 -0.124 0.000 1.125 117 H CB 0.228 29.890 29.762 -0.165 0.000 1.844 117 H HN -0.023 nan 8.280 nan 0.000 0.529 118 D N -1.172 119.270 120.400 0.070 0.000 2.363 118 D HA -0.079 4.561 4.640 -0.000 0.000 0.220 118 D C 0.346 176.703 176.300 0.094 0.000 0.994 118 D CA 0.171 54.166 54.000 -0.007 0.000 0.890 118 D CB -0.640 40.117 40.800 -0.070 0.000 0.906 118 D HN 0.654 nan 8.370 nan 0.000 0.530 119 H N 1.109 120.258 119.070 0.131 0.000 3.064 119 H HA -0.018 4.538 4.556 -0.000 0.000 0.329 119 H C 1.308 176.713 175.328 0.129 0.000 1.020 119 H CA 0.449 56.577 56.048 0.133 0.000 1.402 119 H CB 0.557 30.423 29.762 0.173 0.000 1.379 119 H HN -0.177 nan 8.280 nan 0.000 0.594 120 N N 2.508 120.912 118.700 -0.494 0.000 2.192 120 N HA -0.186 4.553 4.740 -0.000 0.000 0.188 120 N C 0.396 175.651 175.510 -0.426 0.000 1.013 120 N CA 1.838 54.716 53.050 -0.286 0.000 0.863 120 N CB -0.022 38.331 38.487 -0.224 0.000 0.990 120 N HN 0.667 nan 8.380 nan 0.000 0.430 121 D N -1.648 118.349 120.400 -0.671 0.000 2.336 121 D HA -0.001 4.639 4.640 -0.000 0.000 0.229 121 D C 0.669 176.429 176.300 -0.900 0.000 1.061 121 D CA 0.612 53.868 54.000 -1.239 0.000 0.875 121 D CB -0.034 40.420 40.800 -0.576 0.000 0.904 121 D HN 0.579 nan 8.370 nan 0.000 0.525 122 H N -1.251 117.634 119.070 -0.308 0.000 3.643 122 H HA 0.306 4.862 4.556 -0.000 0.000 0.256 122 H C 0.160 175.519 175.328 0.051 0.000 1.107 122 H CA -0.171 55.811 56.048 -0.109 0.000 1.175 122 H CB 2.084 31.704 29.762 -0.236 0.000 1.519 122 H HN 0.060 nan 8.280 nan 0.000 0.565 123 I N 1.862 122.565 120.570 0.222 0.000 2.498 123 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 123 I C -1.470 174.893 176.117 0.410 0.000 1.032 123 I CA -0.566 60.908 61.300 0.291 0.000 1.073 123 I CB 2.423 40.487 38.000 0.106 0.000 1.251 123 I HN -0.047 nan 8.210 nan 0.000 0.426 124 D N 5.618 126.244 120.400 0.377 0.000 2.787 124 D HA 0.240 4.880 4.640 -0.000 0.000 0.246 124 D C 0.566 176.807 176.300 -0.098 0.000 1.150 124 D CA -0.422 53.658 54.000 0.133 0.000 0.864 124 D CB 2.676 43.484 40.800 0.013 0.000 1.481 124 D HN 0.335 nan 8.370 nan 0.000 0.509 125 V N 3.639 123.216 119.914 -0.561 0.000 2.379 125 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 125 V C 2.143 178.028 176.094 -0.348 0.000 1.044 125 V CA 1.010 62.788 62.300 -0.871 0.000 1.036 125 V CB -0.501 30.622 31.823 -1.168 0.000 0.664 125 V HN 0.595 nan 8.190 nan 0.000 0.453 126 N N 0.713 119.255 118.700 -0.262 0.000 2.223 126 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 126 N C 1.845 177.176 175.510 -0.299 0.000 1.016 126 N CA 1.458 54.407 53.050 -0.168 0.000 0.863 126 N CB -0.306 38.129 38.487 -0.086 0.000 0.983 126 N HN 0.418 nan 8.380 nan 0.000 0.429 127 V N 1.722 121.495 119.914 -0.235 0.000 2.307 127 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 127 V C 2.549 178.641 176.094 -0.003 0.000 1.045 127 V CA 1.701 63.902 62.300 -0.165 0.000 1.024 127 V CB -0.914 30.857 31.823 -0.086 0.000 0.651 127 V HN 0.265 nan 8.190 nan 0.000 0.449 128 A N 0.129 123.032 122.820 0.139 0.000 1.902 128 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 128 A C 2.430 180.081 177.584 0.111 0.000 1.181 128 A CA 2.133 54.334 52.037 0.273 0.000 0.623 128 A CB -0.812 18.417 19.000 0.383 0.000 0.818 128 A HN 0.567 nan 8.150 nan 0.000 0.443 129 A N -0.151 122.671 122.820 0.004 0.000 1.902 129 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 129 A C 2.506 180.082 177.584 -0.014 0.000 1.181 129 A CA 2.176 54.219 52.037 0.010 0.000 0.623 129 A CB -1.006 18.015 19.000 0.035 0.000 0.818 129 A HN 1.063 nan 8.150 nan 0.000 0.443 130 A N -0.472 122.198 122.820 -0.250 0.000 1.902 130 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 130 A C 1.455 178.994 177.584 -0.076 0.000 1.181 130 A CA 1.288 53.100 52.037 -0.375 0.000 0.623 130 A CB -0.949 17.503 19.000 -0.913 0.000 0.818 130 A HN 0.335 nan 8.150 nan 0.000 0.443 134 N N -0.656 118.087 118.700 0.072 0.000 2.257 134 N HA 0.184 4.923 4.740 -0.000 0.000 0.200 134 N C -0.049 175.488 175.510 0.045 0.000 1.163 134 N CA 0.430 53.518 53.050 0.063 0.000 0.891 134 N CB 1.112 39.645 38.487 0.077 0.000 1.067 134 N HN 0.103 nan 8.380 nan 0.000 0.497 135 C N 0.822 120.147 119.300 0.041 0.000 2.505 135 C HA 0.819 5.279 4.460 -0.000 0.000 0.358 135 C C 0.865 175.869 174.990 0.023 0.000 1.226 135 C CA -1.455 57.578 59.018 0.026 0.000 1.900 135 C CB 0.991 28.739 27.740 0.012 0.000 2.306 135 C HN 0.365 nan 8.230 nan 0.000 0.512 136 A N 1.001 123.826 122.820 0.010 0.000 2.531 136 A HA 0.246 4.566 4.320 -0.000 0.000 0.236 136 A C 0.604 178.196 177.584 0.013 0.000 1.062 136 A CA 0.126 52.167 52.037 0.008 0.000 0.760 136 A CB -0.008 18.990 19.000 -0.003 0.000 0.995 136 A HN 0.961 nan 8.150 nan 0.000 0.501 137 D N 0.496 120.907 120.400 0.017 0.000 2.396 137 D HA 0.053 4.693 4.640 -0.000 0.000 0.255 137 D C 0.171 176.480 176.300 0.015 0.000 1.224 137 D CA 0.714 54.728 54.000 0.023 0.000 0.894 137 D CB 0.238 41.049 40.800 0.019 0.000 0.939 137 D HN 0.547 nan 8.370 nan 0.000 0.506 138 D N -0.834 119.567 120.400 0.003 0.000 2.479 138 D HA 0.012 4.652 4.640 -0.000 0.000 0.221 138 D C -0.224 176.059 176.300 -0.029 0.000 1.104 138 D CA -0.032 53.962 54.000 -0.010 0.000 0.849 138 D CB 0.755 41.546 40.800 -0.016 0.000 1.072 138 D HN 0.002 nan 8.370 nan 0.000 0.502 139 V N 4.119 124.008 119.914 -0.042 0.000 2.446 139 V HA 0.252 4.372 4.120 -0.000 0.000 0.276 139 V C -1.964 174.057 176.094 -0.121 0.000 1.030 139 V CA -0.959 61.270 62.300 -0.119 0.000 1.033 139 V CB 0.667 32.382 31.823 -0.180 0.000 0.993 139 V HN 0.139 nan 8.190 nan 0.000 0.477 140 P HA 0.313 nan 4.420 nan 0.000 0.278 140 P C -1.018 176.107 177.300 -0.291 0.000 1.238 140 P CA -0.404 62.629 63.100 -0.112 0.000 0.794 140 P CB 0.678 32.321 31.700 -0.094 0.000 0.955 141 F N 2.407 122.161 119.950 -0.326 0.000 2.334 141 F HA 0.394 4.921 4.527 -0.000 0.000 0.367 141 F C 0.673 176.278 175.800 -0.325 0.000 1.115 141 F CA -0.429 57.209 58.000 -0.603 0.000 1.116 141 F CB 0.366 38.700 39.000 -1.110 0.000 1.230 141 F HN 0.052 nan 8.300 nan 0.000 0.484 142 I N 2.845 123.386 120.570 -0.048 0.000 2.392 142 I HA 0.831 5.001 4.170 -0.000 0.000 0.295 142 I C 0.501 176.874 176.117 0.427 0.000 0.985 142 I CA -0.318 61.073 61.300 0.151 0.000 1.221 142 I CB 1.390 39.398 38.000 0.012 0.000 1.366 142 I HN 0.665 nan 8.210 nan 0.000 0.467 143 G N 5.329 114.387 108.800 0.431 0.000 2.349 143 G HA2 0.418 4.378 3.960 -0.000 0.000 0.294 143 G HA3 0.418 4.378 3.960 -0.000 0.000 0.294 143 G C -3.322 171.687 174.900 0.181 0.000 1.380 143 G CA -0.849 44.474 45.100 0.371 0.000 0.811 143 G HN 0.252 nan 8.290 nan 0.000 0.519 144 P HA 0.196 nan 4.420 nan 0.000 0.272 144 P C 0.836 178.126 177.300 -0.016 0.000 1.254 144 P CA -0.216 62.878 63.100 -0.011 0.000 0.795 144 P CB 0.837 32.501 31.700 -0.060 0.000 1.022 145 K N -0.136 120.244 120.400 -0.032 0.000 2.057 145 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 145 K C 1.969 178.524 176.600 -0.075 0.000 1.049 145 K CA 1.933 58.199 56.287 -0.036 0.000 0.931 145 K CB -0.668 31.810 32.500 -0.037 0.000 0.714 145 K HN 0.373 nan 8.250 nan 0.000 0.440 146 T N -0.446 114.049 114.554 -0.098 0.000 2.881 146 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 146 T C 1.843 176.404 174.700 -0.230 0.000 1.068 146 T CA 1.473 63.490 62.100 -0.138 0.000 1.131 146 T CB -0.278 68.521 68.868 -0.114 0.000 0.871 146 T HN 0.395 nan 8.240 nan 0.000 0.479 147 C N 0.936 120.076 119.300 -0.267 0.000 2.500 147 C HA 0.083 4.543 4.460 -0.000 0.000 0.279 147 C C 2.807 177.454 174.990 -0.571 0.000 1.288 147 C CA 0.667 59.361 59.018 -0.539 0.000 1.710 147 C CB -0.971 26.422 27.740 -0.579 0.000 2.052 147 C HN 0.656 nan 8.230 nan 0.000 0.488 148 V N 0.273 120.113 119.914 -0.123 0.000 2.515 148 V HA -0.151 3.969 4.120 -0.000 0.000 0.250 148 V C 1.796 177.874 176.094 -0.026 0.000 1.058 148 V CA 2.497 64.893 62.300 0.160 0.000 1.064 148 V CB -0.899 31.050 31.823 0.210 0.000 0.675 148 V HN 0.349 nan 8.190 nan 0.000 0.461 149 D N 0.787 121.105 120.400 -0.137 0.000 2.117 149 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 149 D C 2.121 178.238 176.300 -0.304 0.000 0.987 149 D CA 1.816 55.714 54.000 -0.171 0.000 0.829 149 D CB -0.260 40.448 40.800 -0.154 0.000 0.961 149 D HN 0.490 nan 8.370 nan 0.000 0.460 150 L N -0.538 120.382 121.223 -0.505 0.000 2.056 150 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 150 L C 2.553 178.781 176.870 -1.071 0.000 1.078 150 L CA 0.708 54.986 54.840 -0.936 0.000 0.749 150 L CB -0.265 41.094 42.059 -1.167 0.000 0.901 150 L HN 0.135 nan 8.230 nan 0.000 0.433 151 W N 0.567 121.493 121.300 -0.623 0.000 2.333 151 W HA -0.167 4.492 4.660 -0.000 0.000 0.316 151 W C 2.455 178.838 176.519 -0.227 0.000 1.215 151 W CA 1.067 58.214 57.345 -0.330 0.000 1.278 151 W CB -0.804 28.530 29.460 -0.210 0.000 1.154 151 W HN 0.122 nan 8.180 nan 0.000 0.486 152 I N 0.038 120.621 120.570 0.021 0.000 2.226 152 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 152 I C 2.678 178.779 176.117 -0.027 0.000 1.100 152 I CA 1.653 62.946 61.300 -0.011 0.000 1.374 152 I CB -1.226 36.763 38.000 -0.018 0.000 1.057 152 I HN -0.065 nan 8.210 nan 0.000 0.413 153 G N 0.204 108.934 108.800 -0.116 0.000 2.432 153 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 153 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 153 G C 1.218 176.153 174.900 0.059 0.000 1.135 153 G CA 0.273 45.316 45.100 -0.096 0.000 0.767 153 G HN 0.339 nan 8.290 nan 0.000 0.550 154 W N -0.093 121.225 121.300 0.030 0.000 2.678 154 W HA 0.326 4.986 4.660 -0.000 0.000 0.256 154 W C 1.834 178.359 176.519 0.009 0.000 1.280 154 W CA 0.586 57.949 57.345 0.030 0.000 1.345 154 W CB -0.405 29.093 29.460 0.063 0.000 1.118 154 W HN 0.418 nan 8.180 nan 0.000 0.629 155 G N -0.998 107.914 108.800 0.187 0.000 2.227 155 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.168 155 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.168 155 G C -0.254 174.658 174.900 0.021 0.000 1.006 155 G CA -0.318 44.834 45.100 0.087 0.000 0.684 155 G HN -0.064 nan 8.290 nan 0.000 0.489 156 V N 2.417 122.322 119.914 -0.015 0.000 2.521 156 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 156 V C -1.352 174.675 176.094 -0.111 0.000 1.034 156 V CA -0.934 61.261 62.300 -0.175 0.000 1.045 156 V CB 0.946 32.498 31.823 -0.452 0.000 0.974 156 V HN 0.148 nan 8.190 nan 0.000 0.480 157 P HA 0.060 nan 4.420 nan 0.000 0.266 157 P C 0.762 178.036 177.300 -0.044 0.000 1.195 157 P CA -0.229 62.842 63.100 -0.048 0.000 0.768 157 P CB 0.363 32.044 31.700 -0.032 0.000 0.838 158 K N 2.773 123.161 120.400 -0.019 0.000 2.360 158 K HA -0.186 4.134 4.320 -0.000 0.000 0.201 158 K C 0.591 177.193 176.600 0.002 0.000 1.046 158 K CA 1.644 57.928 56.287 -0.004 0.000 0.945 158 K CB -0.332 32.168 32.500 -0.000 0.000 0.750 158 K HN 0.479 nan 8.250 nan 0.000 0.464 159 E N 0.903 121.101 120.200 -0.003 0.000 2.371 159 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 159 E C 1.426 178.032 176.600 0.009 0.000 1.012 159 E CA 0.157 56.559 56.400 0.003 0.000 0.860 159 E CB 0.123 29.824 29.700 0.001 0.000 0.811 159 E HN 0.236 nan 8.360 nan 0.000 0.502 160 R N 0.242 120.746 120.500 0.008 0.000 2.362 160 R HA 0.242 4.582 4.340 -0.000 0.000 0.227 160 R C -0.148 176.192 176.300 0.067 0.000 0.905 160 R CA -0.029 56.097 56.100 0.042 0.000 1.067 160 R CB 0.138 30.478 30.300 0.068 0.000 1.078 160 R HN 0.125 nan 8.270 nan 0.000 0.516 161 C N 1.570 120.894 119.300 0.040 0.000 2.358 161 C HA 0.598 5.058 4.460 -0.000 0.000 0.342 161 C C 0.425 175.462 174.990 0.077 0.000 1.234 161 C CA -0.692 58.373 59.018 0.078 0.000 1.969 161 C CB 0.820 28.625 27.740 0.109 0.000 2.346 161 C HN 0.246 nan 8.230 nan 0.000 0.525 162 I N 2.634 123.263 120.570 0.097 0.000 2.410 162 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 162 I C -0.482 175.703 176.117 0.112 0.000 1.009 162 I CA -0.351 60.994 61.300 0.076 0.000 1.111 162 I CB 1.397 39.422 38.000 0.040 0.000 1.262 162 I HN 0.318 nan 8.210 nan 0.000 0.443 163 V N 7.015 126.979 119.914 0.083 0.000 2.488 163 V HA 0.345 4.465 4.120 -0.000 0.000 0.277 163 V C 0.202 176.327 176.094 0.052 0.000 1.046 163 V CA -0.494 61.851 62.300 0.075 0.000 0.986 163 V CB 1.222 33.071 31.823 0.044 0.000 0.989 163 V HN 0.532 nan 8.190 nan 0.000 0.475 164 V N 2.728 122.675 119.914 0.055 0.000 2.914 164 V HA 0.866 4.986 4.120 -0.000 0.000 0.314 164 V C -0.612 175.473 176.094 -0.015 0.000 1.084 164 V CA -1.002 61.314 62.300 0.027 0.000 0.963 164 V CB 1.856 33.716 31.823 0.062 0.000 1.025 164 V HN 0.966 nan 8.190 nan 0.000 0.432 165 K N 1.530 121.908 120.400 -0.036 0.000 2.480 165 K HA 0.729 5.049 4.320 -0.000 0.000 0.258 165 K C -3.267 173.290 176.600 -0.071 0.000 0.990 165 K CA -2.177 54.072 56.287 -0.062 0.000 0.857 165 K CB 1.865 34.337 32.500 -0.047 0.000 1.384 165 K HN 0.375 nan 8.250 nan 0.000 0.446 166 P HA -0.035 nan 4.420 nan 0.000 0.256 166 P C 0.457 177.745 177.300 -0.020 0.000 1.173 166 P CA 1.497 64.554 63.100 -0.071 0.000 0.768 166 P CB 0.303 31.959 31.700 -0.072 0.000 0.758 167 G N 2.533 111.334 108.800 0.001 0.000 2.316 167 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.203 167 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.203 167 G C -0.142 174.762 174.900 0.006 0.000 0.999 167 G CA -0.495 44.623 45.100 0.031 0.000 0.649 167 G HN 0.471 nan 8.290 nan 0.000 0.489 168 D N 0.447 120.833 120.400 -0.024 0.000 2.372 168 D HA 0.516 5.156 4.640 -0.000 0.000 0.243 168 D C 0.205 176.449 176.300 -0.094 0.000 1.121 168 D CA 0.303 54.276 54.000 -0.043 0.000 0.898 168 D CB 1.910 42.691 40.800 -0.032 0.000 1.202 168 D HN 0.276 nan 8.370 nan 0.000 0.428 169 V N 2.151 121.986 119.914 -0.132 0.000 2.525 169 V HA 0.324 4.444 4.120 -0.000 0.000 0.299 169 V C -0.270 175.726 176.094 -0.163 0.000 1.034 169 V CA -0.795 61.352 62.300 -0.255 0.000 0.863 169 V CB 1.963 33.554 31.823 -0.385 0.000 0.999 169 V HN 0.258 nan 8.190 nan 0.000 0.423 170 V N 4.470 124.296 119.914 -0.146 0.000 2.513 170 V HA 0.559 4.679 4.120 -0.000 0.000 0.299 170 V C -0.049 175.994 176.094 -0.084 0.000 1.035 170 V CA -0.988 61.258 62.300 -0.090 0.000 0.889 170 V CB 2.083 33.868 31.823 -0.063 0.000 0.988 170 V HN 0.655 nan 8.190 nan 0.000 0.440 171 K N 3.174 123.538 120.400 -0.059 0.000 2.316 171 K HA 0.554 4.874 4.320 -0.000 0.000 0.267 171 K C -1.249 175.328 176.600 -0.037 0.000 1.025 171 K CA -0.328 55.935 56.287 -0.040 0.000 0.896 171 K CB 1.730 34.213 32.500 -0.028 0.000 1.124 171 K HN 0.494 nan 8.250 nan 0.000 0.451 172 V N 5.143 125.036 119.914 -0.036 0.000 2.326 172 V HA 0.144 4.264 4.120 -0.000 0.000 0.281 172 V C 0.398 176.473 176.094 -0.033 0.000 1.015 172 V CA -0.801 61.470 62.300 -0.047 0.000 0.823 172 V CB 1.038 32.816 31.823 -0.075 0.000 1.009 172 V HN 0.826 nan 8.190 nan 0.000 0.436 173 K N 3.263 123.648 120.400 -0.025 0.000 1.770 173 K HA -0.294 4.026 4.320 -0.000 0.000 0.116 173 K C 1.248 177.849 176.600 0.002 0.000 1.151 173 K CA 2.296 58.577 56.287 -0.010 0.000 0.383 173 K CB -0.722 31.772 32.500 -0.010 0.000 0.607 173 K HN 0.949 nan 8.250 nan 0.000 0.907 174 D N 0.809 121.216 120.400 0.011 0.000 2.340 174 D HA 0.048 4.688 4.640 -0.000 0.000 0.220 174 D C 0.411 176.730 176.300 0.031 0.000 1.039 174 D CA 0.517 54.533 54.000 0.026 0.000 0.866 174 D CB -0.209 40.613 40.800 0.036 0.000 0.913 174 D HN 0.397 nan 8.370 nan 0.000 0.523 175 I N 1.250 121.830 120.570 0.017 0.000 2.325 175 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 175 I C 0.303 176.443 176.117 0.038 0.000 1.019 175 I CA -0.490 60.826 61.300 0.026 0.000 1.302 175 I CB 1.077 39.076 38.000 -0.001 0.000 1.401 175 I HN -0.119 nan 8.210 nan 0.000 0.485 176 E N 7.709 127.950 120.200 0.068 0.000 2.081 176 E HA 0.400 4.750 4.350 -0.000 0.000 0.276 176 E C -0.877 175.781 176.600 0.096 0.000 0.950 176 E CA -0.637 55.804 56.400 0.068 0.000 0.776 176 E CB 0.920 30.694 29.700 0.124 0.000 1.094 176 E HN 0.502 nan 8.360 nan 0.000 0.402 177 I N 4.991 125.554 120.570 -0.012 0.000 2.312 177 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 177 I C 0.096 176.123 176.117 -0.150 0.000 1.031 177 I CA -0.479 60.767 61.300 -0.090 0.000 1.293 177 I CB 0.676 38.599 38.000 -0.127 0.000 1.403 177 I HN 0.407 nan 8.210 nan 0.000 0.484 178 H N 5.872 124.819 119.070 -0.205 0.000 2.597 178 H HA 0.425 4.981 4.556 -0.000 0.000 0.303 178 H C -0.169 175.041 175.328 -0.198 0.000 1.057 178 H CA -0.695 55.251 56.048 -0.170 0.000 1.261 178 H CB 1.641 31.275 29.762 -0.213 0.000 1.397 178 H HN 0.696 nan 8.280 nan 0.000 0.461 179 A N 6.059 128.842 122.820 -0.062 0.000 2.347 179 A HA 0.394 4.714 4.320 -0.000 0.000 0.287 179 A C 0.027 177.506 177.584 -0.176 0.000 1.199 179 A CA -0.297 51.653 52.037 -0.146 0.000 0.851 179 A CB -0.087 18.857 19.000 -0.093 0.000 1.118 179 A HN 0.620 nan 8.150 nan 0.000 0.525 180 L N 1.307 122.354 121.223 -0.294 0.000 2.260 180 L HA 0.432 4.772 4.340 -0.000 0.000 0.265 180 L C -0.490 176.234 176.870 -0.244 0.000 1.015 180 L CA -1.292 53.411 54.840 -0.229 0.000 0.826 180 L CB 1.013 42.803 42.059 -0.449 0.000 1.373 180 L HN 0.519 nan 8.230 nan 0.000 0.450 181 D N 0.907 121.257 120.400 -0.082 0.000 2.424 181 D HA 0.394 5.034 4.640 -0.000 0.000 0.244 181 D C -0.195 175.598 176.300 -0.846 0.000 1.134 181 D CA 0.259 54.073 54.000 -0.310 0.000 0.881 181 D CB 1.074 41.798 40.800 -0.126 0.000 1.191 181 D HN 0.568 nan 8.370 nan 0.000 0.445 182 A N 1.700 124.016 122.820 -0.840 0.000 2.294 182 A HA 0.654 4.974 4.320 -0.000 0.000 0.330 182 A C -0.761 176.223 177.584 -1.000 0.000 1.133 182 A CA -0.694 50.801 52.037 -0.903 0.000 0.836 182 A CB 0.501 19.253 19.000 -0.413 0.000 1.190 182 A HN 0.511 nan 8.150 nan 0.000 0.492 183 F N 0.435 120.352 119.950 -0.055 0.000 2.688 183 F HA 0.249 4.776 4.527 -0.000 0.000 0.376 183 F C 0.268 176.096 175.800 0.046 0.000 1.428 183 F CA -0.944 57.015 58.000 -0.068 0.000 1.156 183 F CB 0.224 39.141 39.000 -0.139 0.000 1.141 183 F HN 0.524 nan 8.300 nan 0.000 0.521 207 D N 0.416 120.771 120.400 -0.075 0.000 2.289 207 D HA 0.075 4.715 4.640 -0.000 0.000 0.207 207 D C 1.716 177.972 176.300 -0.073 0.000 0.966 207 D CA 0.516 54.476 54.000 -0.066 0.000 0.868 207 D CB 0.766 41.532 40.800 -0.058 0.000 0.943 207 D HN 0.193 nan 8.370 nan 0.000 0.514 208 R N 0.178 120.630 120.500 -0.081 0.000 2.123 208 R HA 0.311 4.650 4.340 -0.000 0.000 0.209 208 R C 0.565 176.826 176.300 -0.066 0.000 1.078 208 R CA 0.402 56.457 56.100 -0.075 0.000 1.028 208 R CB 0.701 30.954 30.300 -0.079 0.000 0.939 208 R HN -0.042 nan 8.270 nan 0.000 0.463 209 A N 0.531 123.292 122.820 -0.098 0.000 2.547 209 A HA 0.560 4.880 4.320 -0.000 0.000 0.297 209 A C -1.007 176.460 177.584 -0.195 0.000 1.056 209 A CA -0.689 51.288 52.037 -0.100 0.000 0.688 209 A CB 1.640 20.580 19.000 -0.100 0.000 1.282 209 A HN -0.004 nan 8.150 nan 0.000 0.400 210 V N -0.573 119.182 119.914 -0.264 0.000 3.078 210 V HA 0.769 4.889 4.120 -0.000 0.000 0.311 210 V C -0.851 174.915 176.094 -0.546 0.000 1.138 210 V CA -1.236 60.810 62.300 -0.423 0.000 1.007 210 V CB 2.089 33.622 31.823 -0.484 0.000 1.045 210 V HN 0.746 nan 8.190 nan 0.000 0.432 211 N N 0.638 118.996 118.700 -0.571 0.000 2.466 211 N HA 0.651 5.391 4.740 -0.000 0.000 0.294 211 N C -1.497 173.547 175.510 -0.777 0.000 1.129 211 N CA -0.244 52.457 53.050 -0.582 0.000 0.931 211 N CB 1.267 39.484 38.487 -0.451 0.000 1.193 211 N HN 0.783 nan 8.380 nan 0.000 0.500 212 Y N 0.300 120.284 120.300 -0.528 0.000 2.393 212 Y HA 0.495 5.044 4.550 -0.000 0.000 0.341 212 Y C -0.299 175.090 175.900 -0.853 0.000 0.988 212 Y CA -0.955 56.711 58.100 -0.723 0.000 1.078 212 Y CB 1.496 39.392 38.460 -0.940 0.000 1.203 212 Y HN 0.270 nan 8.280 nan 0.000 0.453 213 L N 4.562 125.443 121.223 -0.570 0.000 2.318 213 L HA 0.567 4.907 4.340 -0.000 0.000 0.277 213 L C -1.787 174.838 176.870 -0.408 0.000 1.008 213 L CA -0.630 53.951 54.840 -0.431 0.000 0.846 213 L CB -0.128 41.727 42.059 -0.340 0.000 1.220 213 L HN 0.377 nan 8.230 nan 0.000 0.423 214 F N 4.283 124.166 119.950 -0.113 0.000 2.405 214 F HA 0.366 4.893 4.527 -0.000 0.000 0.358 214 F C 0.709 176.417 175.800 -0.154 0.000 1.151 214 F CA -0.404 57.510 58.000 -0.142 0.000 1.161 214 F CB 0.301 39.166 39.000 -0.226 0.000 1.245 214 F HN 0.287 nan 8.300 nan 0.000 0.545 215 K N 2.842 123.281 120.400 0.065 0.000 2.273 215 K HA 0.243 4.563 4.320 -0.000 0.000 0.287 215 K C 0.447 177.079 176.600 0.053 0.000 1.089 215 K CA -0.367 55.944 56.287 0.040 0.000 0.909 215 K CB 0.680 33.215 32.500 0.058 0.000 1.123 215 K HN 0.645 nan 8.250 nan 0.000 0.473 216 T N -0.341 114.231 114.554 0.030 0.000 2.936 216 T HA 0.328 4.678 4.350 -0.000 0.000 0.282 216 T C -1.855 172.913 174.700 0.113 0.000 1.003 216 T CA -2.093 60.045 62.100 0.064 0.000 1.005 216 T CB 1.469 70.370 68.868 0.055 0.000 1.097 216 T HN 0.121 nan 8.240 nan 0.000 0.532 217 P HA 0.102 nan 4.420 nan 0.000 0.218 217 P C 1.663 179.060 177.300 0.163 0.000 1.149 217 P CA 0.935 64.106 63.100 0.119 0.000 0.817 217 P CB -0.336 31.421 31.700 0.095 0.000 0.785 218 G N -1.476 107.456 108.800 0.219 0.000 2.484 218 G HA2 0.329 4.289 3.960 -0.000 0.000 0.218 218 G HA3 0.329 4.289 3.960 -0.000 0.000 0.218 218 G C 0.669 175.844 174.900 0.459 0.000 1.130 218 G CA 0.682 45.957 45.100 0.291 0.000 0.784 218 G HN 0.615 nan 8.290 nan 0.000 0.543 219 G N -1.379 107.691 108.800 0.450 0.000 2.337 219 G HA2 0.478 4.438 3.960 -0.000 0.000 0.298 219 G HA3 0.478 4.438 3.960 -0.000 0.000 0.298 219 G C -0.872 174.147 174.900 0.199 0.000 1.335 219 G CA 0.088 45.429 45.100 0.402 0.000 0.875 219 G HN 0.980 nan 8.290 nan 0.000 0.579 220 S N -1.309 114.401 115.700 0.016 0.000 2.532 220 S HA 0.835 5.305 4.470 -0.000 0.000 0.301 220 S C -1.027 173.467 174.600 -0.177 0.000 1.083 220 S CA -0.759 57.377 58.200 -0.106 0.000 1.025 220 S CB 2.072 65.227 63.200 -0.075 0.000 1.056 220 S HN 1.807 nan 8.310 nan 0.000 0.494 221 L N 2.249 123.362 121.223 -0.183 0.000 2.385 221 L HA 0.603 4.942 4.340 -0.000 0.000 0.273 221 L C -1.728 175.174 176.870 0.055 0.000 0.990 221 L CA -0.725 54.055 54.840 -0.099 0.000 0.821 221 L CB 1.692 43.622 42.059 -0.214 0.000 1.279 221 L HN 0.874 nan 8.230 nan 0.000 0.412 222 Y N 4.623 124.870 120.300 -0.089 0.000 2.335 222 Y HA 0.418 4.968 4.550 -0.000 0.000 0.339 222 Y C -0.733 175.179 175.900 0.020 0.000 0.987 222 Y CA -0.160 57.899 58.100 -0.068 0.000 1.140 222 Y CB 0.456 38.831 38.460 -0.141 0.000 1.173 222 Y HN 0.637 nan 8.280 nan 0.000 0.486 223 H N 4.278 123.185 119.070 -0.273 0.000 2.551 223 H HA 0.224 4.780 4.556 -0.000 0.000 0.321 223 H C 0.091 175.341 175.328 -0.130 0.000 1.028 223 H CA 0.200 56.250 56.048 0.003 0.000 1.215 223 H CB 1.718 31.657 29.762 0.296 0.000 1.414 223 H HN 0.804 nan 8.280 nan 0.000 0.480 224 S N 2.485 118.281 115.700 0.160 0.000 2.540 224 S HA 0.211 4.680 4.470 -0.000 0.000 0.218 224 S C 1.308 176.144 174.600 0.394 0.000 0.977 224 S CA 0.255 58.641 58.200 0.310 0.000 0.918 224 S CB 0.341 63.839 63.200 0.496 0.000 0.806 224 S HN 0.958 nan 8.310 nan 0.000 0.496 225 G N 2.572 111.701 108.800 0.549 0.000 2.634 225 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.309 225 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.309 225 G C 0.059 175.268 174.900 0.514 0.000 1.265 225 G CA 0.671 46.095 45.100 0.539 0.000 0.998 225 G HN 0.512 nan 8.290 nan 0.000 0.551 226 D N 1.027 121.707 120.400 0.467 0.000 2.615 226 D HA 0.443 5.082 4.640 -0.000 0.000 0.236 226 D C 0.893 177.230 176.300 0.062 0.000 1.233 226 D CA 0.428 54.588 54.000 0.266 0.000 0.829 226 D CB -0.401 40.488 40.800 0.149 0.000 1.024 226 D HN 0.359 nan 8.370 nan 0.000 0.490 227 S N 0.135 115.950 115.700 0.193 0.000 2.572 227 S HA 0.113 4.583 4.470 -0.000 0.000 0.279 227 S C 0.189 174.922 174.600 0.222 0.000 1.341 227 S CA -0.215 58.131 58.200 0.243 0.000 1.043 227 S CB 0.506 63.947 63.200 0.401 0.000 0.887 227 S HN 0.367 nan 8.310 nan 0.000 0.516 228 H N -0.104 119.097 119.070 0.217 0.000 2.509 228 H HA 0.290 4.846 4.556 -0.000 0.000 0.360 228 H C -0.364 175.126 175.328 0.269 0.000 1.398 228 H CA -0.348 55.830 56.048 0.217 0.000 1.429 228 H CB 0.159 30.004 29.762 0.138 0.000 1.611 228 H HN 0.615 nan 8.280 nan 0.000 0.606 229 Y N 0.184 120.656 120.300 0.286 0.000 2.411 229 Y HA 0.243 4.792 4.550 -0.000 0.000 0.333 229 Y C 0.150 176.010 175.900 -0.067 0.000 1.186 229 Y CA 0.369 58.592 58.100 0.205 0.000 1.381 229 Y CB 0.544 39.113 38.460 0.181 0.000 1.273 229 Y HN 0.449 nan 8.280 nan 0.000 0.546 230 S N 4.191 119.199 115.700 -1.154 0.000 2.540 230 S HA 0.305 4.775 4.470 -0.000 0.000 0.275 230 S C 0.092 174.019 174.600 -1.121 0.000 1.123 230 S CA -0.961 56.556 58.200 -1.139 0.000 0.907 230 S CB 0.813 62.849 63.200 -1.939 0.000 1.081 230 S HN 0.832 nan 8.310 nan 0.000 0.476 231 N N 2.199 120.584 118.700 -0.526 0.000 2.443 231 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 231 N C 0.654 175.892 175.510 -0.453 0.000 1.037 231 N CA 1.152 53.987 53.050 -0.358 0.000 0.896 231 N CB -0.310 38.035 38.487 -0.236 0.000 0.959 231 N HN 0.695 nan 8.380 nan 0.000 0.442 232 Y N -0.610 119.309 120.300 -0.634 0.000 2.578 232 Y HA -0.040 4.510 4.550 -0.000 0.000 0.297 232 Y C 1.328 176.888 175.900 -0.566 0.000 1.176 232 Y CA 0.115 57.901 58.100 -0.524 0.000 1.315 232 Y CB -0.186 38.048 38.460 -0.376 0.000 1.031 232 Y HN 0.010 nan 8.280 nan 0.000 0.524 233 Y N -0.584 119.467 120.300 -0.415 0.000 2.293 233 Y HA -0.212 4.338 4.550 -0.000 0.000 0.291 233 Y C 2.412 178.192 175.900 -0.200 0.000 1.137 233 Y CA 0.480 58.432 58.100 -0.246 0.000 1.202 233 Y CB -0.897 37.375 38.460 -0.312 0.000 0.990 233 Y HN 0.134 nan 8.280 nan 0.000 0.537 234 A N -0.036 122.749 122.820 -0.057 0.000 1.933 234 A HA -0.211 4.108 4.320 -0.000 0.000 0.218 234 A C 2.352 179.900 177.584 -0.061 0.000 1.175 234 A CA 1.706 53.712 52.037 -0.051 0.000 0.628 234 A CB -0.587 18.369 19.000 -0.074 0.000 0.814 234 A HN 0.390 nan 8.150 nan 0.000 0.444 235 K N -0.696 119.625 120.400 -0.132 0.000 2.009 235 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 235 K C 1.847 178.475 176.600 0.047 0.000 1.049 235 K CA 1.975 58.210 56.287 -0.086 0.000 0.929 235 K CB -0.368 32.060 32.500 -0.120 0.000 0.714 235 K HN 0.766 nan 8.250 nan 0.000 0.440 236 H N -1.422 117.759 119.070 0.185 0.000 2.353 236 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 236 H C 2.098 177.525 175.328 0.165 0.000 1.090 236 H CA 0.872 57.075 56.048 0.259 0.000 1.327 236 H CB -0.176 29.734 29.762 0.247 0.000 1.383 236 H HN 0.435 nan 8.280 nan 0.000 0.508 237 G N 0.617 109.510 108.800 0.155 0.000 2.422 237 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 237 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 237 G C 1.494 176.427 174.900 0.054 0.000 1.140 237 G CA 0.793 45.929 45.100 0.061 0.000 0.775 237 G HN 0.329 nan 8.290 nan 0.000 0.545 238 N N 0.658 119.385 118.700 0.046 0.000 2.250 238 N HA -0.013 4.727 4.740 -0.000 0.000 0.181 238 N C 2.025 177.528 175.510 -0.011 0.000 1.017 238 N CA 0.868 53.926 53.050 0.014 0.000 0.866 238 N CB -0.115 38.371 38.487 -0.002 0.000 0.985 238 N HN 0.487 nan 8.380 nan 0.000 0.429 239 E N -0.761 119.429 120.200 -0.016 0.000 2.340 239 E HA 0.050 4.400 4.350 -0.000 0.000 0.194 239 E C -0.130 176.210 176.600 -0.433 0.000 0.996 239 E CA 0.464 56.742 56.400 -0.204 0.000 0.869 239 E CB 0.345 29.913 29.700 -0.220 0.000 0.835 239 E HN 0.394 nan 8.360 nan 0.000 0.493 240 H N 0.068 119.154 119.070 0.026 0.000 2.768 240 H HA 0.207 4.763 4.556 -0.000 0.000 0.371 240 H C -0.896 174.420 175.328 -0.019 0.000 1.151 240 H CA -0.810 55.229 56.048 -0.014 0.000 1.165 240 H CB 1.649 31.396 29.762 -0.025 0.000 1.722 240 H HN -0.078 nan 8.280 nan 0.000 0.543 241 Q N 2.594 122.446 119.800 0.087 0.000 2.323 241 Q HA 0.318 4.658 4.340 -0.000 0.000 0.257 241 Q C -1.135 174.871 176.000 0.009 0.000 1.022 241 Q CA 0.017 55.845 55.803 0.041 0.000 0.919 241 Q CB -0.245 28.514 28.738 0.036 0.000 1.220 241 Q HN 0.447 nan 8.270 nan 0.000 0.427 242 I N 4.502 125.056 120.570 -0.026 0.000 2.382 242 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 242 I C -0.065 175.941 176.117 -0.185 0.000 1.002 242 I CA -0.616 60.629 61.300 -0.092 0.000 1.135 242 I CB 1.724 39.663 38.000 -0.102 0.000 1.288 242 I HN 0.692 nan 8.210 nan 0.000 0.448 243 D N 4.334 124.540 120.400 -0.324 0.000 2.320 243 D HA 0.094 4.734 4.640 -0.000 0.000 0.228 243 D C 0.430 176.326 176.300 -0.673 0.000 0.978 243 D CA 1.343 54.927 54.000 -0.692 0.000 0.905 243 D CB 0.494 40.514 40.800 -1.301 0.000 1.051 243 D HN 0.163 nan 8.370 nan 0.000 0.471 244 V N 0.560 120.180 119.914 -0.491 0.000 2.628 244 V HA 0.732 4.852 4.120 -0.000 0.000 0.306 244 V C -0.399 175.543 176.094 -0.253 0.000 1.045 244 V CA -0.972 61.114 62.300 -0.356 0.000 0.905 244 V CB 1.765 33.444 31.823 -0.240 0.000 0.997 244 V HN 0.204 nan 8.190 nan 0.000 0.436 245 A N 4.950 127.583 122.820 -0.310 0.000 2.374 245 A HA 0.905 5.225 4.320 -0.000 0.000 0.305 245 A C -1.243 176.116 177.584 -0.375 0.000 1.053 245 A CA -0.498 51.381 52.037 -0.263 0.000 0.726 245 A CB 1.191 19.983 19.000 -0.347 0.000 1.229 245 A HN 0.769 nan 8.150 nan 0.000 0.431 246 L N 2.134 123.125 121.223 -0.387 0.000 2.313 246 L HA 0.713 5.053 4.340 -0.000 0.000 0.283 246 L C 0.576 177.065 176.870 -0.636 0.000 1.013 246 L CA -0.356 54.012 54.840 -0.788 0.000 0.816 246 L CB 2.242 43.550 42.059 -1.252 0.000 1.236 246 L HN 0.835 nan 8.230 nan 0.000 0.419 247 G N 0.954 109.434 108.800 -0.533 0.000 2.566 247 G HA2 0.414 4.374 3.960 -0.000 0.000 0.311 247 G HA3 0.414 4.374 3.960 -0.000 0.000 0.311 247 G C -0.830 174.226 174.900 0.260 0.000 1.322 247 G CA -0.388 44.673 45.100 -0.065 0.000 0.969 247 G HN 0.424 nan 8.290 nan 0.000 0.490 248 S N 0.933 116.962 115.700 0.548 0.000 2.509 248 S HA 0.188 4.658 4.470 -0.000 0.000 0.287 248 S C -0.688 174.169 174.600 0.429 0.000 1.248 248 S CA 0.093 58.647 58.200 0.591 0.000 1.089 248 S CB -0.140 63.319 63.200 0.432 0.000 0.900 248 S HN 0.480 nan 8.310 nan 0.000 0.496 249 Y N 2.559 123.059 120.300 0.334 0.000 2.509 249 Y HA 0.743 5.293 4.550 -0.000 0.000 0.341 249 Y C 0.165 176.221 175.900 0.261 0.000 1.038 249 Y CA -0.356 57.885 58.100 0.235 0.000 1.089 249 Y CB 1.657 40.223 38.460 0.178 0.000 1.241 249 Y HN 0.719 nan 8.280 nan 0.000 0.468 250 G N 3.073 111.589 108.800 -0.473 0.000 2.355 250 G HA2 0.311 4.271 3.960 -0.000 0.000 0.296 250 G HA3 0.311 4.271 3.960 -0.000 0.000 0.296 250 G C -2.100 172.680 174.900 -0.199 0.000 1.507 250 G CA -1.105 43.845 45.100 -0.250 0.000 0.823 250 G HN 0.557 nan 8.290 nan 0.000 0.569 251 E N 0.919 121.108 120.200 -0.019 0.000 2.044 251 E HA 0.309 4.659 4.350 -0.000 0.000 0.282 251 E C 0.146 176.751 176.600 0.009 0.000 1.031 251 E CA -0.557 55.833 56.400 -0.017 0.000 0.824 251 E CB 0.197 29.883 29.700 -0.024 0.000 1.076 251 E HN 0.348 nan 8.360 nan 0.000 0.395 252 N N 5.663 124.384 118.700 0.035 0.000 2.483 252 N HA 0.135 4.874 4.740 -0.000 0.000 0.264 252 N C -2.250 173.182 175.510 -0.130 0.000 1.197 252 N CA -0.947 52.106 53.050 0.005 0.000 0.927 252 N CB 0.589 39.129 38.487 0.088 0.000 1.065 252 N HN 0.380 nan 8.380 nan 0.000 0.461 253 P HA 0.073 nan 4.420 nan 0.000 0.272 253 P C 0.075 177.321 177.300 -0.091 0.000 1.223 253 P CA -0.336 62.640 63.100 -0.207 0.000 0.784 253 P CB 0.705 32.234 31.700 -0.285 0.000 0.923 254 R N 1.681 122.143 120.500 -0.063 0.000 2.488 254 R HA 0.197 4.537 4.340 -0.000 0.000 0.317 254 R C 0.940 177.228 176.300 -0.020 0.000 0.941 254 R CA 1.295 57.378 56.100 -0.029 0.000 1.076 254 R CB -1.274 29.013 30.300 -0.022 0.000 0.917 254 R HN 0.852 nan 8.270 nan 0.000 0.407 255 G N 4.018 112.817 108.800 -0.003 0.000 2.175 255 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.244 255 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.244 255 G C -0.137 174.774 174.900 0.019 0.000 0.982 255 G CA -0.071 45.034 45.100 0.007 0.000 0.641 255 G HN 0.510 nan 8.290 nan 0.000 0.527 256 I N 1.450 122.034 120.570 0.024 0.000 2.465 256 I HA 0.487 4.657 4.170 -0.000 0.000 0.291 256 I C -0.285 175.893 176.117 0.101 0.000 1.014 256 I CA -0.291 61.046 61.300 0.062 0.000 1.093 256 I CB 1.885 39.921 38.000 0.060 0.000 1.267 256 I HN -0.012 nan 8.210 nan 0.000 0.431 257 T N 4.638 119.272 114.554 0.132 0.000 2.864 257 T HA 0.322 4.672 4.350 -0.000 0.000 0.310 257 T C 0.182 175.029 174.700 0.244 0.000 1.040 257 T CA -0.252 61.954 62.100 0.177 0.000 0.977 257 T CB 1.611 70.577 68.868 0.163 0.000 0.976 257 T HN 0.555 nan 8.240 nan 0.000 0.459 258 D N 1.131 121.645 120.400 0.190 0.000 2.335 258 D HA 0.183 4.822 4.640 -0.000 0.000 0.284 258 D C 0.446 176.618 176.300 -0.214 0.000 1.096 258 D CA 0.280 54.298 54.000 0.030 0.000 0.844 258 D CB 0.620 41.443 40.800 0.040 0.000 1.454 258 D HN 0.160 nan 8.370 nan 0.000 0.526 262 S N 0.623 116.551 115.700 0.381 0.000 2.383 262 S HA -0.044 4.426 4.470 -0.000 0.000 0.229 262 S C 2.347 177.010 174.600 0.105 0.000 1.030 262 S CA 1.262 59.589 58.200 0.211 0.000 1.002 262 S CB -1.126 62.194 63.200 0.199 0.000 0.829 262 S HN 1.351 nan 8.310 nan 0.000 0.467 263 A N 1.999 124.884 122.820 0.108 0.000 1.929 263 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 263 A C 1.155 178.747 177.584 0.015 0.000 1.176 263 A CA 0.846 52.927 52.037 0.073 0.000 0.628 263 A CB -0.596 18.438 19.000 0.056 0.000 0.816 263 A HN 0.469 nan 8.150 nan 0.000 0.444 270 E N 0.831 120.908 120.200 -0.205 0.000 2.047 270 E HA 0.050 4.399 4.350 -0.000 0.000 0.191 270 E C 2.645 179.293 176.600 0.078 0.000 0.987 270 E CA 1.528 58.035 56.400 0.179 0.000 0.799 270 E CB -0.109 29.808 29.700 0.360 0.000 0.752 270 E HN 0.391 nan 8.360 nan 0.000 0.449 271 A N 0.810 123.650 122.820 0.035 0.000 1.930 271 A HA -0.104 4.215 4.320 -0.000 0.000 0.217 271 A C 2.093 179.652 177.584 -0.040 0.000 1.175 271 A CA 0.984 53.041 52.037 0.033 0.000 0.627 271 A CB -0.475 18.582 19.000 0.095 0.000 0.815 271 A HN 0.314 nan 8.150 nan 0.000 0.443 272 L N -0.805 120.320 121.223 -0.164 0.000 2.554 272 L HA 0.006 4.345 4.340 -0.000 0.000 0.226 272 L C 0.134 176.920 176.870 -0.139 0.000 1.137 272 L CA -0.023 54.684 54.840 -0.222 0.000 0.863 272 L CB -0.444 41.327 42.059 -0.480 0.000 0.985 272 L HN 0.383 nan 8.230 nan 0.000 0.451 273 N N 0.301 118.957 118.700 -0.074 0.000 2.721 273 N HA -0.176 4.563 4.740 -0.000 0.000 0.249 273 N C 0.283 175.780 175.510 -0.022 0.000 1.072 273 N CA 0.869 53.921 53.050 0.003 0.000 0.710 273 N CB -0.863 37.641 38.487 0.029 0.000 0.993 273 N HN 0.425 nan 8.380 nan 0.000 0.547 274 A N 0.176 122.926 122.820 -0.118 0.000 2.327 274 A HA 0.382 4.702 4.320 -0.000 0.000 0.255 274 A C 1.336 178.925 177.584 0.007 0.000 1.099 274 A CA 0.176 52.123 52.037 -0.150 0.000 0.801 274 A CB 0.571 19.382 19.000 -0.314 0.000 1.062 274 A HN 0.137 nan 8.150 nan 0.000 0.496 275 K N -0.810 119.583 120.400 -0.010 0.000 2.370 275 K HA 0.269 4.589 4.320 -0.000 0.000 0.194 275 K C -0.463 176.219 176.600 0.137 0.000 1.070 275 K CA 0.594 56.970 56.287 0.149 0.000 0.998 275 K CB 0.441 33.105 32.500 0.273 0.000 0.911 275 K HN 0.400 nan 8.250 nan 0.000 0.533 276 V N 1.630 121.526 119.914 -0.031 0.000 2.686 276 V HA 0.373 4.492 4.120 -0.000 0.000 0.306 276 V C -0.667 175.265 176.094 -0.270 0.000 1.065 276 V CA -1.053 61.183 62.300 -0.108 0.000 0.894 276 V CB 2.532 34.270 31.823 -0.141 0.000 1.004 276 V HN -0.268 nan 8.190 nan 0.000 0.424 277 V N 5.809 125.560 119.914 -0.271 0.000 2.409 277 V HA 0.552 4.672 4.120 -0.000 0.000 0.291 277 V C -0.402 175.499 176.094 -0.320 0.000 1.020 277 V CA -0.297 61.776 62.300 -0.379 0.000 0.848 277 V CB 1.692 33.216 31.823 -0.498 0.000 0.990 277 V HN 0.718 nan 8.190 nan 0.000 0.430 278 I N 7.714 128.051 120.570 -0.387 0.000 2.410 278 I HA 0.405 4.575 4.170 -0.000 0.000 0.286 278 I C -2.385 173.513 176.117 -0.365 0.000 1.009 278 I CA -2.024 59.069 61.300 -0.345 0.000 1.111 278 I CB 2.592 40.309 38.000 -0.471 0.000 1.262 278 I HN 0.407 nan 8.210 nan 0.000 0.443 279 P HA 0.239 nan 4.420 nan 0.000 0.275 279 P C -1.133 176.219 177.300 0.087 0.000 1.227 279 P CA 0.165 63.211 63.100 -0.090 0.000 0.781 279 P CB 0.787 32.367 31.700 -0.199 0.000 0.906 280 F N -0.006 120.014 119.950 0.117 0.000 2.726 280 F HA 0.478 5.005 4.527 -0.000 0.000 0.324 280 F C 1.179 177.230 175.800 0.420 0.000 1.140 280 F CA -1.945 56.091 58.000 0.060 0.000 0.964 280 F CB -0.174 38.575 39.000 -0.418 0.000 1.399 280 F HN 0.688 nan 8.300 nan 0.000 0.491 281 H N -0.959 118.333 119.070 0.370 0.000 4.580 281 H HA -0.231 4.325 4.556 -0.000 0.000 0.103 281 H C 1.641 177.047 175.328 0.129 0.000 0.617 281 H CA 1.521 57.635 56.048 0.110 0.000 1.189 281 H CB -1.202 28.610 29.762 0.085 0.000 0.548 281 H HN 0.893 nan 8.280 nan 0.000 0.662 282 H N 1.012 120.348 119.070 0.443 0.000 2.521 282 H HA -0.061 4.495 4.556 -0.000 0.000 0.286 282 H C 1.623 177.117 175.328 0.278 0.000 1.034 282 H CA 1.246 57.485 56.048 0.318 0.000 1.278 282 H CB -0.149 29.832 29.762 0.365 0.000 1.386 282 H HN 0.722 nan 8.280 nan 0.000 0.567 283 D N 1.114 121.429 120.400 -0.142 0.000 2.183 283 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 283 D C 2.064 178.287 176.300 -0.128 0.000 0.969 283 D CA 0.300 54.207 54.000 -0.156 0.000 0.842 283 D CB -0.341 40.228 40.800 -0.386 0.000 0.957 283 D HN 0.420 nan 8.370 nan 0.000 0.484 284 I N -0.622 119.837 120.570 -0.186 0.000 2.296 284 I HA 0.055 4.225 4.170 -0.000 0.000 0.242 284 I C 0.259 176.186 176.117 -0.317 0.000 1.087 284 I CA 0.453 61.497 61.300 -0.427 0.000 1.393 284 I CB 0.152 37.696 38.000 -0.760 0.000 1.093 284 I HN -0.065 nan 8.210 nan 0.000 0.421 285 W N 0.983 122.383 121.300 0.167 0.000 2.335 285 W HA 0.251 4.911 4.660 -0.000 0.000 0.307 285 W C 1.880 178.535 176.519 0.228 0.000 1.117 285 W CA -0.240 57.233 57.345 0.213 0.000 1.228 285 W CB 1.099 30.724 29.460 0.275 0.000 1.240 285 W HN 0.100 nan 8.180 nan 0.000 0.468 286 S N 1.251 117.230 115.700 0.464 0.000 2.365 286 S HA -0.353 4.117 4.470 -0.000 0.000 0.225 286 S C 1.644 176.384 174.600 0.234 0.000 1.039 286 S CA 1.908 60.278 58.200 0.284 0.000 1.033 286 S CB -0.520 62.813 63.200 0.221 0.000 0.887 286 S HN 0.693 nan 8.310 nan 0.000 0.447 287 N N 1.223 120.059 118.700 0.228 0.000 2.453 287 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 287 N C 0.810 176.251 175.510 -0.115 0.000 1.041 287 N CA 0.884 53.953 53.050 0.031 0.000 0.900 287 N CB -0.858 37.591 38.487 -0.063 0.000 0.961 287 N HN 0.582 nan 8.380 nan 0.000 0.443 288 F N 0.670 120.711 119.950 0.151 0.000 2.664 288 F HA 0.237 4.764 4.527 -0.000 0.000 0.303 288 F C 1.056 176.914 175.800 0.096 0.000 1.092 288 F CA -0.747 57.320 58.000 0.112 0.000 1.305 288 F CB -0.083 39.004 39.000 0.146 0.000 1.054 288 F HN -0.021 nan 8.300 nan 0.000 0.565 289 Q N 2.342 122.283 119.800 0.236 0.000 2.687 289 Q HA 0.155 4.495 4.340 -0.000 0.000 0.341 289 Q C -0.637 175.449 176.000 0.143 0.000 1.074 289 Q CA 0.175 56.095 55.803 0.195 0.000 1.115 289 Q CB 0.393 29.224 28.738 0.154 0.000 0.996 289 Q HN 0.336 nan 8.270 nan 0.000 0.397 290 A N 4.415 127.335 122.820 0.167 0.000 2.435 290 A HA 0.351 4.671 4.320 -0.000 0.000 0.304 290 A C -1.345 176.363 177.584 0.206 0.000 1.064 290 A CA -0.825 51.264 52.037 0.088 0.000 0.727 290 A CB 1.756 20.625 19.000 -0.219 0.000 1.284 290 A HN 0.783 nan 8.150 nan 0.000 0.415 291 D N 2.301 122.824 120.400 0.206 0.000 2.347 291 D HA 0.374 5.014 4.640 -0.000 0.000 0.235 291 D C -1.501 174.965 176.300 0.277 0.000 1.149 291 D CA -1.832 52.299 54.000 0.218 0.000 0.850 291 D CB 1.345 42.239 40.800 0.158 0.000 1.061 291 D HN 0.181 nan 8.370 nan 0.000 0.487 292 P HA -0.087 nan 4.420 nan 0.000 0.237 292 P C 0.977 178.256 177.300 -0.035 0.000 1.178 292 P CA 0.444 63.526 63.100 -0.030 0.000 0.766 292 P CB 0.544 32.169 31.700 -0.125 0.000 0.876 293 Q N 0.470 120.301 119.800 0.051 0.000 2.291 293 Q HA -0.114 4.226 4.340 -0.000 0.000 0.205 293 Q C 1.910 177.946 176.000 0.059 0.000 0.970 293 Q CA 1.049 56.880 55.803 0.048 0.000 0.876 293 Q CB -0.244 28.533 28.738 0.065 0.000 0.935 293 Q HN 0.501 nan 8.270 nan 0.000 0.455 294 E N 0.399 120.649 120.200 0.083 0.000 2.118 294 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 294 E C 1.996 178.643 176.600 0.078 0.000 0.992 294 E CA 0.888 57.348 56.400 0.100 0.000 0.804 294 E CB -0.160 29.634 29.700 0.156 0.000 0.741 294 E HN 0.360 nan 8.360 nan 0.000 0.458 295 I N 0.576 121.146 120.570 0.000 0.000 2.179 295 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 295 I C 2.620 178.799 176.117 0.104 0.000 1.088 295 I CA 1.013 62.305 61.300 -0.013 0.000 1.357 295 I CB -0.175 37.707 38.000 -0.197 0.000 1.051 295 I HN -0.007 nan 8.210 nan 0.000 0.409 296 R N 1.063 121.611 120.500 0.080 0.000 2.073 296 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 296 R C 2.085 178.526 176.300 0.235 0.000 1.134 296 R CA 1.656 57.848 56.100 0.154 0.000 0.952 296 R CB -0.818 29.525 30.300 0.072 0.000 0.850 296 R HN 0.147 nan 8.270 nan 0.000 0.433 297 V N 0.856 120.860 119.914 0.151 0.000 2.261 297 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 297 V C 2.386 178.570 176.094 0.150 0.000 1.047 297 V CA 2.005 64.383 62.300 0.130 0.000 1.015 297 V CB -0.513 31.363 31.823 0.089 0.000 0.642 297 V HN 0.313 nan 8.190 nan 0.000 0.446 298 L N -1.566 119.755 121.223 0.164 0.000 2.042 298 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 298 L C 2.333 179.342 176.870 0.232 0.000 1.076 298 L CA 2.268 57.209 54.840 0.168 0.000 0.749 298 L CB -0.552 41.608 42.059 0.168 0.000 0.893 298 L HN 0.545 nan 8.230 nan 0.000 0.432 299 W N 1.154 122.527 121.300 0.121 0.000 2.338 299 W HA -0.141 4.519 4.660 -0.000 0.000 0.304 299 W C 1.744 178.327 176.519 0.106 0.000 1.212 299 W CA 0.989 58.431 57.345 0.161 0.000 1.264 299 W CB 0.107 29.645 29.460 0.130 0.000 1.142 299 W HN -0.010 nan 8.180 nan 0.000 0.512 303 K N 2.007 122.038 120.400 -0.614 0.000 2.063 303 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 303 K C 0.664 176.940 176.600 -0.539 0.000 1.048 303 K CA 2.245 58.078 56.287 -0.757 0.000 0.928 303 K CB -0.070 31.645 32.500 -1.307 0.000 0.713 303 K HN 0.026 nan 8.250 nan 0.000 0.442 304 D N 0.887 121.038 120.400 -0.415 0.000 2.097 304 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 304 D C 2.230 178.383 176.300 -0.244 0.000 0.984 304 D CA 1.042 54.878 54.000 -0.273 0.000 0.826 304 D CB -0.213 40.462 40.800 -0.209 0.000 0.973 304 D HN 0.327 nan 8.370 nan 0.000 0.460 305 R N 0.184 120.529 120.500 -0.259 0.000 2.091 305 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 305 R C 1.492 177.644 176.300 -0.246 0.000 1.136 305 R CA 1.006 56.976 56.100 -0.216 0.000 0.959 305 R CB -0.101 30.081 30.300 -0.197 0.000 0.856 305 R HN 0.045 nan 8.270 nan 0.000 0.437 306 L N 1.483 122.471 121.223 -0.392 0.000 2.628 306 L HA 0.155 4.495 4.340 -0.000 0.000 0.229 306 L C 0.008 176.679 176.870 -0.333 0.000 1.137 306 L CA 0.599 55.188 54.840 -0.419 0.000 0.909 306 L CB 0.250 41.892 42.059 -0.694 0.000 1.137 306 L HN 0.106 nan 8.230 nan 0.000 0.470 307 K N -0.734 119.509 120.400 -0.263 0.000 3.077 307 K HA -0.253 4.067 4.320 -0.000 0.000 0.264 307 K C -0.661 175.924 176.600 -0.025 0.000 1.008 307 K CA 0.420 56.633 56.287 -0.124 0.000 0.740 307 K CB -2.082 30.384 32.500 -0.056 0.000 1.273 307 K HN 0.103 nan 8.250 nan 0.000 0.477 308 Y N 0.583 120.786 120.300 -0.161 0.000 2.721 308 Y HA 0.058 4.608 4.550 -0.000 0.000 0.329 308 Y C 1.932 177.762 175.900 -0.117 0.000 1.211 308 Y CA 0.782 58.754 58.100 -0.213 0.000 1.512 308 Y CB 0.312 38.459 38.460 -0.522 0.000 1.249 308 Y HN 0.293 nan 8.280 nan 0.000 0.549 309 G N 3.927 112.848 108.800 0.202 0.000 3.042 309 G HA2 0.129 4.089 3.960 -0.000 0.000 0.212 309 G HA3 0.129 4.089 3.960 -0.000 0.000 0.212 309 G C -0.138 174.912 174.900 0.250 0.000 1.166 309 G CA -0.070 45.151 45.100 0.203 0.000 0.767 309 G HN 0.478 nan 8.290 nan 0.000 0.546 310 F N -1.442 118.633 119.950 0.208 0.000 2.611 310 F HA 0.837 5.364 4.527 -0.000 0.000 0.324 310 F C -0.422 175.471 175.800 0.154 0.000 1.061 310 F CA -1.931 56.132 58.000 0.105 0.000 0.954 310 F CB 1.573 40.548 39.000 -0.042 0.000 1.301 310 F HN -0.352 nan 8.300 nan 0.000 0.482 311 K N 1.824 122.255 120.400 0.051 0.000 2.259 311 K HA 0.508 4.828 4.320 -0.000 0.000 0.249 311 K C -2.825 173.561 176.600 -0.357 0.000 0.942 311 K CA -2.000 54.006 56.287 -0.469 0.000 0.816 311 K CB 2.254 34.412 32.500 -0.571 0.000 1.155 311 K HN 0.396 nan 8.250 nan 0.000 0.428 312 P HA 0.186 nan 4.420 nan 0.000 0.277 312 P C -1.218 176.005 177.300 -0.128 0.000 1.240 312 P CA -0.266 62.666 63.100 -0.280 0.000 0.798 312 P CB 0.565 32.095 31.700 -0.284 0.000 0.979 313 F N 2.015 121.824 119.950 -0.235 0.000 2.539 313 F HA 0.500 5.027 4.527 -0.000 0.000 0.318 313 F C -0.826 174.923 175.800 -0.085 0.000 1.135 313 F CA -1.035 56.871 58.000 -0.157 0.000 0.915 313 F CB 1.181 40.032 39.000 -0.248 0.000 1.176 313 F HN 0.083 nan 8.300 nan 0.000 0.440 314 I N 6.356 126.613 120.570 -0.523 0.000 2.306 314 I HA 0.131 4.301 4.170 -0.000 0.000 0.288 314 I C -0.755 175.229 176.117 -0.221 0.000 1.036 314 I CA -0.408 60.754 61.300 -0.232 0.000 1.221 314 I CB 0.373 38.322 38.000 -0.085 0.000 1.385 314 I HN 0.531 nan 8.210 nan 0.000 0.472 315 W N 5.992 127.272 121.300 -0.033 0.000 2.298 315 W HA 0.408 5.067 4.660 -0.000 0.000 0.358 315 W C -0.252 176.493 176.519 0.376 0.000 1.241 315 W CA -0.449 57.017 57.345 0.201 0.000 1.385 315 W CB 1.152 30.732 29.460 0.199 0.000 1.225 315 W HN 0.316 nan 8.180 nan 0.000 0.654 316 Q N 1.246 121.294 119.800 0.413 0.000 2.375 316 Q HA 0.322 4.662 4.340 -0.000 0.000 0.271 316 Q C -0.878 174.986 176.000 -0.226 0.000 1.074 316 Q CA -1.079 54.806 55.803 0.135 0.000 0.808 316 Q CB 1.894 30.618 28.738 -0.024 0.000 1.327 316 Q HN 0.178 nan 8.270 nan 0.000 0.441 317 V N 1.388 121.005 119.914 -0.494 0.000 2.599 317 V HA 0.266 4.386 4.120 -0.000 0.000 0.300 317 V C 1.415 177.264 176.094 -0.408 0.000 1.034 317 V CA 1.840 63.618 62.300 -0.871 0.000 1.115 317 V CB 0.312 31.471 31.823 -1.108 0.000 0.934 317 V HN 1.084 nan 8.190 nan 0.000 0.485 318 G N 3.654 112.189 108.800 -0.441 0.000 2.217 318 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.246 318 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.246 318 G C 0.551 175.643 174.900 0.320 0.000 0.990 318 G CA -0.109 44.854 45.100 -0.229 0.000 0.627 318 G HN 1.353 nan 8.290 nan 0.000 0.522 319 G N -0.031 108.797 108.800 0.047 0.000 2.476 319 G HA2 0.524 4.484 3.960 -0.000 0.000 0.269 319 G HA3 0.524 4.484 3.960 -0.000 0.000 0.269 319 G C -0.056 175.014 174.900 0.284 0.000 1.195 319 G CA 0.295 45.394 45.100 -0.001 0.000 0.843 319 G HN 0.493 nan 8.290 nan 0.000 0.545 320 K N -0.220 120.434 120.400 0.422 0.000 2.098 320 K HA 0.554 4.874 4.320 -0.000 0.000 0.261 320 K C -1.562 175.240 176.600 0.337 0.000 0.987 320 K CA -0.666 55.701 56.287 0.134 0.000 0.916 320 K CB 0.888 33.385 32.500 -0.005 0.000 1.039 320 K HN 0.300 nan 8.250 nan 0.000 0.455 321 F N 1.408 121.284 119.950 -0.124 0.000 2.557 321 F HA 0.306 4.833 4.527 -0.000 0.000 0.316 321 F C -1.243 174.326 175.800 -0.385 0.000 1.141 321 F CA -0.382 57.385 58.000 -0.389 0.000 0.922 321 F CB 2.108 40.542 39.000 -0.944 0.000 1.194 321 F HN 0.375 nan 8.300 nan 0.000 0.443 322 T N 5.953 119.983 114.554 -0.872 0.000 2.772 322 T HA 0.119 4.469 4.350 -0.000 0.000 0.288 322 T C -0.927 173.253 174.700 -0.867 0.000 0.994 322 T CA -0.316 61.388 62.100 -0.661 0.000 0.951 322 T CB 0.657 69.255 68.868 -0.451 0.000 0.933 322 T HN 0.613 nan 8.240 nan 0.000 0.447 323 W N 6.815 127.567 121.300 -0.913 0.000 2.272 323 W HA 0.270 4.930 4.660 -0.000 0.000 0.318 323 W C -2.351 173.831 176.519 -0.562 0.000 1.255 323 W CA -2.591 54.278 57.345 -0.793 0.000 1.200 323 W CB 1.579 30.321 29.460 -1.197 0.000 1.170 323 W HN 0.467 nan 8.180 nan 0.000 0.549 324 P HA -0.011 nan 4.420 nan 0.000 0.267 324 P C 1.325 178.119 177.300 -0.844 0.000 1.289 324 P CA 0.176 62.330 63.100 -1.577 0.000 0.866 324 P CB 0.421 30.946 31.700 -1.958 0.000 1.309 325 L N 0.582 121.413 121.223 -0.653 0.000 2.127 325 L HA -0.120 4.219 4.340 -0.000 0.000 0.211 325 L C 1.409 177.998 176.870 -0.468 0.000 1.089 325 L CA 1.891 56.446 54.840 -0.476 0.000 0.757 325 L CB -1.229 40.603 42.059 -0.378 0.000 0.899 325 L HN -0.036 nan 8.230 nan 0.000 0.434 326 D N -1.182 118.802 120.400 -0.693 0.000 2.342 326 D HA -0.014 4.626 4.640 -0.000 0.000 0.221 326 D C 1.836 177.854 176.300 -0.471 0.000 1.101 326 D CA 0.137 53.718 54.000 -0.697 0.000 0.837 326 D CB 0.149 40.208 40.800 -1.235 0.000 0.938 326 D HN 0.467 nan 8.370 nan 0.000 0.508 327 K N 0.208 120.413 120.400 -0.325 0.000 2.283 327 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 327 K C 0.342 176.866 176.600 -0.127 0.000 1.048 327 K CA 1.051 57.296 56.287 -0.070 0.000 0.948 327 K CB 0.243 32.711 32.500 -0.052 0.000 0.742 327 K HN -0.221 nan 8.250 nan 0.000 0.458 328 D N 0.102 120.395 120.400 -0.178 0.000 2.440 328 D HA 0.066 4.706 4.640 -0.000 0.000 0.216 328 D C 0.335 176.511 176.300 -0.207 0.000 1.150 328 D CA -0.045 53.793 54.000 -0.270 0.000 0.832 328 D CB 0.376 41.083 40.800 -0.156 0.000 0.992 328 D HN 0.165 nan 8.370 nan 0.000 0.502 329 N N -0.072 118.626 118.700 -0.003 0.000 2.457 329 N HA -0.035 4.705 4.740 -0.000 0.000 0.180 329 N C 0.540 176.228 175.510 0.297 0.000 1.050 329 N CA 0.175 53.344 53.050 0.198 0.000 0.906 329 N CB 0.078 38.765 38.487 0.334 0.000 0.968 329 N HN 0.067 nan 8.380 nan 0.000 0.445 330 F N -0.678 119.397 119.950 0.209 0.000 2.578 330 F HA -0.346 4.181 4.527 -0.000 0.000 0.656 330 F C 0.219 175.882 175.800 -0.228 0.000 0.490 330 F CA 1.523 59.525 58.000 0.005 0.000 0.743 330 F CB -0.745 38.239 39.000 -0.026 0.000 1.626 330 F HN 0.047 nan 8.300 nan 0.000 0.260 331 E N -1.621 118.550 120.200 -0.048 0.000 2.290 331 E HA 0.364 4.714 4.350 -0.000 0.000 0.274 331 E C -1.446 175.066 176.600 -0.147 0.000 0.889 331 E CA -0.884 55.379 56.400 -0.228 0.000 0.760 331 E CB 2.082 31.774 29.700 -0.013 0.000 1.206 331 E HN 0.161 nan 8.360 nan 0.000 0.419 332 Y N 3.351 123.449 120.300 -0.337 0.000 2.335 332 Y HA 0.196 4.746 4.550 -0.000 0.000 0.331 332 Y C -0.671 175.288 175.900 0.099 0.000 1.094 332 Y CA 0.025 58.172 58.100 0.078 0.000 1.253 332 Y CB 0.570 39.235 38.460 0.342 0.000 1.203 332 Y HN 0.496 nan 8.280 nan 0.000 0.508 333 H N 5.757 124.460 119.070 -0.612 0.000 2.524 333 H HA 0.252 4.808 4.556 -0.000 0.000 0.353 333 H C -1.241 173.556 175.328 -0.885 0.000 1.136 333 H CA -0.688 55.058 56.048 -0.504 0.000 1.193 333 H CB 0.896 30.556 29.762 -0.170 0.000 1.558 333 H HN 0.749 nan 8.280 nan 0.000 0.515 334 Y N 2.786 122.897 120.300 -0.315 0.000 2.457 334 Y HA 0.085 4.635 4.550 -0.000 0.000 0.341 334 Y C -1.494 174.513 175.900 0.178 0.000 1.240 334 Y CA -1.373 56.753 58.100 0.043 0.000 1.437 334 Y CB -0.278 38.265 38.460 0.138 0.000 1.328 334 Y HN 0.520 nan 8.280 nan 0.000 0.588 335 P HA 0.050 nan 4.420 nan 0.000 0.264 335 P C 0.021 177.445 177.300 0.207 0.000 1.183 335 P CA 0.325 63.571 63.100 0.244 0.000 0.763 335 P CB 0.584 32.441 31.700 0.261 0.000 0.807 336 R N 2.068 122.651 120.500 0.139 0.000 2.308 336 R HA 0.279 4.619 4.340 -0.000 0.000 0.202 336 R C 1.032 177.367 176.300 0.058 0.000 0.898 336 R CA 0.468 56.626 56.100 0.097 0.000 1.046 336 R CB 0.032 30.357 30.300 0.042 0.000 1.026 336 R HN 0.823 nan 8.270 nan 0.000 0.512 337 G N 0.000 108.840 108.800 0.066 0.000 5.446 337 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 337 G CA 0.000 45.132 45.100 0.054 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925