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 2qdk_1_C DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQXXXXXXX XXXTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.604 174.600 0.007 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 4 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 5 D N 1.919 122.327 120.400 0.013 0.000 2.188 5 D HA 0.107 4.747 4.640 0.000 0.000 0.239 5 D C 1.224 177.546 176.300 0.036 0.000 1.059 5 D CA 1.584 55.598 54.000 0.023 0.000 0.931 5 D CB -0.879 39.934 40.800 0.022 0.000 1.011 5 D HN 0.775 nan 8.370 nan 0.000 0.424 6 V N -0.235 119.701 119.914 0.038 0.000 2.999 6 V HA 0.008 4.128 4.120 0.000 0.000 0.307 6 V C 1.220 177.355 176.094 0.069 0.000 1.084 6 V CA -0.454 61.885 62.300 0.064 0.000 1.155 6 V CB 0.365 32.220 31.823 0.053 0.000 0.975 6 V HN 0.116 nan 8.190 nan 0.000 0.490 7 F N 2.340 122.246 119.950 -0.074 0.000 2.206 7 F HA 0.058 4.585 4.527 0.000 0.000 0.298 7 F C 1.919 177.533 175.800 -0.309 0.000 1.090 7 F CA 2.238 60.122 58.000 -0.194 0.000 1.323 7 F CB -0.218 38.643 39.000 -0.231 0.000 1.028 7 F HN 0.819 nan 8.300 nan 0.000 0.492 8 H N -1.174 117.806 119.070 -0.150 0.000 2.439 8 H HA 0.215 4.771 4.556 0.000 0.000 0.299 8 H C 2.089 177.318 175.328 -0.167 0.000 1.033 8 H CA 1.157 57.066 56.048 -0.233 0.000 1.348 8 H CB -0.166 29.468 29.762 -0.213 0.000 1.449 8 H HN 0.133 nan 8.280 nan 0.000 0.544 9 L N -0.382 120.819 121.223 -0.038 0.000 2.395 9 L HA 0.124 4.464 4.340 0.000 0.000 0.218 9 L C 1.214 178.169 176.870 0.142 0.000 1.130 9 L CA 0.665 55.529 54.840 0.040 0.000 0.826 9 L CB -0.284 41.765 42.059 -0.017 0.000 0.941 9 L HN 0.547 nan 8.230 nan 0.000 0.451 10 G N 1.249 110.044 108.800 -0.008 0.000 2.249 10 G HA2 -0.282 3.678 3.960 0.000 0.000 0.273 10 G HA3 -0.282 3.678 3.960 0.000 0.000 0.273 10 G C -0.017 174.923 174.900 0.067 0.000 1.036 10 G CA 0.160 45.257 45.100 -0.005 0.000 0.824 10 G HN 0.260 nan 8.290 nan 0.000 0.504 11 L N 0.170 121.419 121.223 0.043 0.000 2.330 11 L HA 0.808 5.148 4.340 0.000 0.000 0.271 11 L C 0.900 177.783 176.870 0.023 0.000 1.013 11 L CA -0.483 54.380 54.840 0.037 0.000 0.816 11 L CB 2.171 44.254 42.059 0.041 0.000 1.287 11 L HN 0.343 nan 8.230 nan 0.000 0.435 12 T N -3.001 111.563 114.554 0.017 0.000 2.940 12 T HA 0.353 4.703 4.350 0.000 0.000 0.288 12 T C 0.679 175.385 174.700 0.011 0.000 1.033 12 T CA -0.924 61.184 62.100 0.012 0.000 1.033 12 T CB 1.934 70.806 68.868 0.007 0.000 1.079 12 T HN 0.512 nan 8.240 nan 0.000 0.496 13 K N 0.604 121.010 120.400 0.010 0.000 2.113 13 K HA -0.199 4.121 4.320 0.000 0.000 0.208 13 K C 2.086 178.688 176.600 0.003 0.000 1.047 13 K CA 1.750 58.042 56.287 0.008 0.000 0.928 13 K CB -0.345 32.160 32.500 0.008 0.000 0.716 13 K HN 0.661 nan 8.250 nan 0.000 0.446 14 N N 1.585 120.286 118.700 0.001 0.000 2.149 14 N HA -0.176 4.564 4.740 0.000 0.000 0.188 14 N C 1.164 176.671 175.510 -0.006 0.000 1.019 14 N CA 1.648 54.697 53.050 -0.003 0.000 0.857 14 N CB -0.103 38.382 38.487 -0.004 0.000 0.997 14 N HN 0.088 nan 8.380 nan 0.000 0.426 15 D N -0.319 120.078 120.400 -0.005 0.000 2.182 15 D HA -0.129 4.511 4.640 0.000 0.000 0.201 15 D C 1.577 177.872 176.300 -0.007 0.000 0.986 15 D CA 0.720 54.714 54.000 -0.010 0.000 0.847 15 D CB -0.145 40.651 40.800 -0.007 0.000 0.942 15 D HN 0.296 nan 8.370 nan 0.000 0.467 16 L N 0.248 121.470 121.223 -0.002 0.000 2.313 16 L HA 0.024 4.364 4.340 0.000 0.000 0.214 16 L C 0.819 177.686 176.870 -0.005 0.000 1.119 16 L CA 0.606 55.445 54.840 -0.002 0.000 0.809 16 L CB -0.412 41.645 42.059 -0.003 0.000 0.933 16 L HN 0.013 nan 8.230 nan 0.000 0.449 17 Q N -0.242 119.555 119.800 -0.006 0.000 2.453 17 Q HA -0.291 4.049 4.340 0.000 0.000 0.294 17 Q C 1.108 177.103 176.000 -0.007 0.000 1.295 17 Q CA 0.426 56.225 55.803 -0.006 0.000 0.853 17 Q CB -1.975 26.760 28.738 -0.006 0.000 1.193 17 Q HN 0.652 nan 8.270 nan 0.000 0.461 18 G N -2.012 106.782 108.800 -0.009 0.000 2.176 18 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 18 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 18 G C 0.276 175.165 174.900 -0.019 0.000 0.979 18 G CA 0.176 45.269 45.100 -0.012 0.000 0.641 18 G HN 1.129 nan 8.290 nan 0.000 0.530 19 A N -0.127 122.680 122.820 -0.022 0.000 2.540 19 A HA 0.528 4.848 4.320 0.000 0.000 0.239 19 A C 1.221 178.771 177.584 -0.056 0.000 1.061 19 A CA 1.266 53.282 52.037 -0.035 0.000 0.758 19 A CB 0.246 19.228 19.000 -0.031 0.000 0.991 19 A HN 0.447 nan 8.150 nan 0.000 0.502 20 Q N 0.874 120.631 119.800 -0.073 0.000 2.185 20 Q HA 0.273 4.613 4.340 0.000 0.000 0.234 20 Q C -0.443 175.457 176.000 -0.167 0.000 0.819 20 Q CA 0.158 55.901 55.803 -0.100 0.000 0.961 20 Q CB 0.730 29.428 28.738 -0.067 0.000 1.140 20 Q HN 0.712 nan 8.270 nan 0.000 0.492 21 L N 0.615 121.743 121.223 -0.159 0.000 2.386 21 L HA 0.788 5.128 4.340 0.000 0.000 0.271 21 L C -1.736 175.018 176.870 -0.194 0.000 0.993 21 L CA -0.664 54.056 54.840 -0.201 0.000 0.819 21 L CB 1.904 43.892 42.059 -0.118 0.000 1.294 21 L HN -0.066 nan 8.230 nan 0.000 0.414 22 A N 5.578 128.239 122.820 -0.265 0.000 2.371 22 A HA 0.708 5.028 4.320 0.000 0.000 0.311 22 A C -1.047 176.522 177.584 -0.025 0.000 1.068 22 A CA -0.607 51.354 52.037 -0.126 0.000 0.744 22 A CB 1.191 20.120 19.000 -0.119 0.000 1.239 22 A HN 0.515 nan 8.150 nan 0.000 0.435 23 I N 3.426 124.007 120.570 0.018 0.000 2.325 23 I HA 0.302 4.472 4.170 0.000 0.000 0.291 23 I C 0.090 176.253 176.117 0.077 0.000 1.019 23 I CA -0.315 61.010 61.300 0.043 0.000 1.302 23 I CB 0.948 38.959 38.000 0.020 0.000 1.401 23 I HN 0.468 nan 8.210 nan 0.000 0.485 24 V N 6.358 126.332 119.914 0.099 0.000 2.289 24 V HA 0.509 4.629 4.120 0.000 0.000 0.272 24 V C -2.513 173.625 176.094 0.073 0.000 1.026 24 V CA -1.721 60.646 62.300 0.113 0.000 0.807 24 V CB 0.800 32.723 31.823 0.166 0.000 1.044 24 V HN 0.482 nan 8.190 nan 0.000 0.443 25 P HA 0.326 nan 4.420 nan 0.000 0.276 25 P C 1.026 178.346 177.300 0.033 0.000 1.261 25 P CA 0.250 63.368 63.100 0.030 0.000 0.800 25 P CB 1.771 33.477 31.700 0.010 0.000 1.066 26 G N -0.163 108.646 108.800 0.015 0.000 2.396 26 G HA2 -0.095 3.865 3.960 0.000 0.000 0.214 26 G HA3 -0.095 3.865 3.960 0.000 0.000 0.214 26 G C 0.310 175.203 174.900 -0.011 0.000 1.166 26 G CA 0.490 45.593 45.100 0.005 0.000 0.793 26 G HN 0.517 nan 8.290 nan 0.000 0.533 27 D N 0.406 120.795 120.400 -0.018 0.000 2.295 27 D HA 0.272 4.912 4.640 0.000 0.000 0.248 27 D C -1.354 174.932 176.300 -0.023 0.000 1.154 27 D CA -2.365 51.616 54.000 -0.031 0.000 0.857 27 D CB 1.917 42.696 40.800 -0.035 0.000 1.117 27 D HN -0.066 nan 8.370 nan 0.000 0.468 28 P HA -0.145 nan 4.420 nan 0.000 0.216 28 P C 0.646 177.939 177.300 -0.012 0.000 1.150 28 P CA 1.205 64.303 63.100 -0.003 0.000 0.843 28 P CB 0.284 31.976 31.700 -0.015 0.000 0.787 29 E N -1.204 118.979 120.200 -0.029 0.000 2.418 29 E HA -0.108 4.242 4.350 0.000 0.000 0.197 29 E C 2.011 178.570 176.600 -0.069 0.000 1.026 29 E CA 0.247 56.623 56.400 -0.040 0.000 0.862 29 E CB -0.247 29.431 29.700 -0.036 0.000 0.799 29 E HN 0.161 nan 8.360 nan 0.000 0.518 30 R N 0.309 120.769 120.500 -0.066 0.000 2.300 30 R HA 0.017 4.357 4.340 0.000 0.000 0.199 30 R C 1.709 177.933 176.300 -0.127 0.000 0.920 30 R CA 0.086 56.135 56.100 -0.085 0.000 1.046 30 R CB 0.323 30.589 30.300 -0.056 0.000 0.984 30 R HN -0.011 nan 8.270 nan 0.000 0.493 31 V N 1.196 121.031 119.914 -0.131 0.000 2.261 31 V HA -0.243 3.877 4.120 0.000 0.000 0.246 31 V C 2.409 178.232 176.094 -0.452 0.000 1.047 31 V CA 2.091 64.283 62.300 -0.181 0.000 1.015 31 V CB -0.416 31.371 31.823 -0.060 0.000 0.642 31 V HN 0.421 nan 8.190 nan 0.000 0.446 32 E N 0.506 120.307 120.200 -0.666 0.000 2.153 32 E HA -0.233 4.117 4.350 0.000 0.000 0.194 32 E C 2.223 178.437 176.600 -0.644 0.000 0.988 32 E CA 1.388 57.101 56.400 -1.144 0.000 0.811 32 E CB -0.067 29.061 29.700 -0.953 0.000 0.746 32 E HN 0.589 nan 8.360 nan 0.000 0.466 33 K N 0.058 120.238 120.400 -0.367 0.000 2.057 33 K HA -0.076 4.244 4.320 0.000 0.000 0.207 33 K C 2.373 178.857 176.600 -0.193 0.000 1.049 33 K CA 1.371 57.521 56.287 -0.229 0.000 0.931 33 K CB -0.085 32.325 32.500 -0.150 0.000 0.714 33 K HN 0.177 nan 8.250 nan 0.000 0.440 34 I N 0.800 121.258 120.570 -0.186 0.000 2.286 34 I HA -0.230 3.940 4.170 0.000 0.000 0.245 34 I C 2.472 178.512 176.117 -0.127 0.000 1.104 34 I CA 0.918 62.142 61.300 -0.127 0.000 1.397 34 I CB -0.337 37.609 38.000 -0.090 0.000 1.072 34 I HN 0.126 nan 8.210 nan 0.000 0.417 35 A N 0.821 123.526 122.820 -0.192 0.000 1.940 35 A HA -0.175 4.145 4.320 0.000 0.000 0.219 35 A C 2.455 179.982 177.584 -0.095 0.000 1.176 35 A CA 1.848 53.814 52.037 -0.119 0.000 0.631 35 A CB -0.777 18.141 19.000 -0.136 0.000 0.814 35 A HN 0.439 nan 8.150 nan 0.000 0.446 36 A N -0.684 122.031 122.820 -0.174 0.000 2.172 36 A HA 0.154 4.474 4.320 0.000 0.000 0.216 36 A C 1.887 179.435 177.584 -0.061 0.000 1.154 36 A CA 0.983 52.955 52.037 -0.108 0.000 0.701 36 A CB -0.482 18.431 19.000 -0.146 0.000 0.789 36 A HN 0.480 nan 8.150 nan 0.000 0.465 37 L N -1.284 119.900 121.223 -0.065 0.000 2.478 37 L HA 0.100 4.440 4.340 0.000 0.000 0.223 37 L C 1.068 177.921 176.870 -0.029 0.000 1.140 37 L CA 0.180 54.992 54.840 -0.047 0.000 0.842 37 L CB -0.276 41.752 42.059 -0.053 0.000 0.953 37 L HN 0.425 nan 8.230 nan 0.000 0.452 38 M N -1.617 117.973 119.600 -0.017 0.000 2.849 38 M HA 0.296 4.776 4.480 0.000 0.000 0.299 38 M C -0.656 175.652 176.300 0.014 0.000 1.223 38 M CA -0.877 54.422 55.300 -0.002 0.000 0.856 38 M CB 1.335 33.938 32.600 0.005 0.000 1.680 38 M HN -0.190 nan 8.290 nan 0.000 0.506 39 D N 1.166 121.576 120.400 0.018 0.000 2.304 39 D HA 0.157 4.797 4.640 0.000 0.000 0.247 39 D C -0.440 175.885 176.300 0.042 0.000 1.089 39 D CA 0.097 54.111 54.000 0.024 0.000 0.910 39 D CB 0.701 41.510 40.800 0.015 0.000 1.199 39 D HN 0.438 nan 8.370 nan 0.000 0.426 40 K N -0.291 120.136 120.400 0.046 0.000 3.278 40 K HA -0.140 4.180 4.320 0.000 0.000 0.270 40 K C -2.349 174.308 176.600 0.094 0.000 0.955 40 K CA 0.098 56.419 56.287 0.056 0.000 0.723 40 K CB -1.248 31.273 32.500 0.036 0.000 1.382 40 K HN 0.357 nan 8.250 nan 0.000 0.461 41 P HA 0.180 nan 4.420 nan 0.000 0.276 41 P C -0.398 177.090 177.300 0.313 0.000 1.230 41 P CA -0.174 63.097 63.100 0.286 0.000 0.776 41 P CB 1.394 33.281 31.700 0.313 0.000 0.888 42 V N 3.473 123.511 119.914 0.206 0.000 2.733 42 V HA 0.283 4.403 4.120 0.000 0.000 0.306 42 V C 0.301 175.978 176.094 -0.695 0.000 1.084 42 V CA -0.919 61.257 62.300 -0.207 0.000 0.905 42 V CB 2.260 34.004 31.823 -0.133 0.000 1.010 42 V HN 0.507 nan 8.190 nan 0.000 0.424 43 K N 3.326 122.844 120.400 -1.470 0.000 2.350 43 K HA 0.429 4.749 4.320 0.000 0.000 0.279 43 K C 0.068 176.252 176.600 -0.694 0.000 1.027 43 K CA -0.248 55.015 56.287 -1.706 0.000 0.969 43 K CB 0.846 32.408 32.500 -1.562 0.000 0.954 43 K HN 0.652 nan 8.250 nan 0.000 0.474 44 L N 2.238 123.183 121.223 -0.463 0.000 2.347 44 L HA 0.344 4.684 4.340 0.000 0.000 0.196 44 L C 0.514 177.295 176.870 -0.147 0.000 1.072 44 L CA 0.098 54.812 54.840 -0.210 0.000 0.817 44 L CB 0.286 42.289 42.059 -0.092 0.000 1.029 44 L HN 0.752 nan 8.230 nan 0.000 0.478 45 A N -1.004 121.744 122.820 -0.119 0.000 2.586 45 A HA 0.626 4.946 4.320 0.000 0.000 0.291 45 A C -1.259 176.263 177.584 -0.103 0.000 1.062 45 A CA -0.281 51.696 52.037 -0.099 0.000 0.666 45 A CB 1.702 20.720 19.000 0.030 0.000 1.281 45 A HN -0.127 nan 8.150 nan 0.000 0.421 46 S N 0.511 116.034 115.700 -0.295 0.000 2.750 46 S HA 0.659 5.129 4.470 0.000 0.000 0.276 46 S C -1.799 172.514 174.600 -0.477 0.000 1.165 46 S CA -0.470 57.603 58.200 -0.213 0.000 1.047 46 S CB 0.390 63.526 63.200 -0.107 0.000 1.056 46 S HN 0.733 nan 8.310 nan 0.000 0.481 47 H N 3.488 122.625 119.070 0.110 0.000 2.856 47 H HA 0.534 5.090 4.556 0.000 0.000 0.355 47 H C 0.530 175.932 175.328 0.122 0.000 1.079 47 H CA -0.445 55.664 56.048 0.103 0.000 1.240 47 H CB 1.559 31.386 29.762 0.109 0.000 1.701 47 H HN 0.788 nan 8.280 nan 0.000 0.527 48 R N 0.480 121.068 120.500 0.146 0.000 3.815 48 R HA -0.220 4.120 4.340 0.000 0.000 0.470 48 R C 0.967 177.180 176.300 -0.145 0.000 0.241 48 R CA 1.810 57.909 56.100 -0.002 0.000 1.481 48 R CB -0.748 29.564 30.300 0.021 0.000 0.988 48 R HN 0.769 nan 8.270 nan 0.000 0.570 49 E N 2.013 121.945 120.200 -0.446 0.000 2.445 49 E HA 0.033 4.383 4.350 0.000 0.000 0.189 49 E C -0.200 176.142 176.600 -0.431 0.000 1.069 49 E CA 0.563 56.694 56.400 -0.449 0.000 0.871 49 E CB 0.049 29.454 29.700 -0.491 0.000 0.991 49 E HN 0.354 nan 8.360 nan 0.000 0.481 50 F N 1.464 121.453 119.950 0.064 0.000 2.293 50 F HA 0.301 4.829 4.527 0.000 0.000 0.370 50 F C 0.154 176.002 175.800 0.080 0.000 1.090 50 F CA -0.730 57.317 58.000 0.079 0.000 1.133 50 F CB 1.538 40.601 39.000 0.105 0.000 1.360 50 F HN -0.297 nan 8.300 nan 0.000 0.489 51 T N 1.989 116.672 114.554 0.216 0.000 2.794 51 T HA 0.488 4.838 4.350 0.000 0.000 0.280 51 T C -0.317 174.533 174.700 0.249 0.000 0.987 51 T CA -0.737 61.480 62.100 0.195 0.000 0.993 51 T CB 1.209 70.177 68.868 0.167 0.000 0.939 51 T HN 0.524 nan 8.240 nan 0.000 0.449 52 S N 2.294 118.143 115.700 0.249 0.000 2.521 52 S HA 0.783 5.253 4.470 0.000 0.000 0.295 52 S C -1.617 173.151 174.600 0.280 0.000 1.098 52 S CA -0.984 57.366 58.200 0.250 0.000 0.999 52 S CB 1.217 64.510 63.200 0.155 0.000 1.034 52 S HN 0.653 nan 8.310 nan 0.000 0.483 53 W N 1.128 122.443 121.300 0.024 0.000 2.962 53 W HA 0.674 5.334 4.660 0.000 0.000 0.341 53 W C 0.152 176.676 176.519 0.008 0.000 1.155 53 W CA -0.798 56.554 57.345 0.012 0.000 1.165 53 W CB 1.913 31.377 29.460 0.007 0.000 1.435 53 W HN 0.755 nan 8.180 nan 0.000 0.546 54 R N 1.472 122.089 120.500 0.194 0.000 2.711 54 R HA 0.906 5.246 4.340 0.000 0.000 0.284 54 R C -0.743 175.646 176.300 0.147 0.000 0.968 54 R CA -0.403 55.770 56.100 0.121 0.000 0.924 54 R CB 1.707 32.032 30.300 0.041 0.000 1.162 54 R HN 0.651 nan 8.270 nan 0.000 0.465 55 A N 2.359 125.240 122.820 0.102 0.000 2.529 55 A HA 0.526 4.846 4.320 0.000 0.000 0.296 55 A C -1.636 175.976 177.584 0.047 0.000 1.205 55 A CA -0.746 51.345 52.037 0.089 0.000 0.671 55 A CB 1.684 20.743 19.000 0.097 0.000 1.301 55 A HN 0.696 nan 8.150 nan 0.000 0.450 56 E N -0.663 119.558 120.200 0.035 0.000 2.248 56 E HA 0.556 4.906 4.350 0.000 0.000 0.267 56 E C -2.077 174.530 176.600 0.010 0.000 0.877 56 E CA -0.708 55.702 56.400 0.018 0.000 0.759 56 E CB 2.515 32.224 29.700 0.015 0.000 1.182 56 E HN 0.368 nan 8.360 nan 0.000 0.418 57 L N 3.367 124.592 121.223 0.003 0.000 2.406 57 L HA 0.297 4.637 4.340 0.000 0.000 0.270 57 L C -1.147 175.720 176.870 -0.005 0.000 0.982 57 L CA -0.134 54.704 54.840 -0.003 0.000 0.843 57 L CB 1.048 43.102 42.059 -0.007 0.000 1.225 57 L HN 0.489 nan 8.230 nan 0.000 0.412 58 D N 4.465 124.862 120.400 -0.005 0.000 2.689 58 D HA -0.194 4.447 4.640 0.000 0.000 0.237 58 D C 1.164 177.462 176.300 -0.004 0.000 1.148 58 D CA 1.505 55.501 54.000 -0.005 0.000 0.656 58 D CB -0.993 39.802 40.800 -0.008 0.000 1.050 58 D HN 1.192 nan 8.370 nan 0.000 0.426 59 G N -0.649 108.150 108.800 -0.002 0.000 2.189 59 G HA2 -0.389 3.571 3.960 0.000 0.000 0.267 59 G HA3 -0.389 3.571 3.960 0.000 0.000 0.267 59 G C 0.304 175.203 174.900 -0.002 0.000 0.975 59 G CA 0.972 46.071 45.100 -0.001 0.000 0.644 59 G HN 0.505 nan 8.290 nan 0.000 0.537 60 K N 0.544 120.941 120.400 -0.004 0.000 2.244 60 K HA 0.712 5.032 4.320 0.000 0.000 0.260 60 K C 0.516 177.113 176.600 -0.005 0.000 0.951 60 K CA -0.075 56.209 56.287 -0.006 0.000 0.826 60 K CB 1.830 34.324 32.500 -0.011 0.000 1.108 60 K HN 0.485 nan 8.250 nan 0.000 0.433 61 A N 2.214 125.032 122.820 -0.005 0.000 2.477 61 A HA 0.358 4.678 4.320 0.000 0.000 0.246 61 A C 0.011 177.591 177.584 -0.007 0.000 1.078 61 A CA -0.299 51.737 52.037 -0.001 0.000 0.770 61 A CB -0.079 18.920 19.000 -0.002 0.000 1.011 61 A HN 0.547 nan 8.150 nan 0.000 0.494 62 V N 0.767 120.682 119.914 0.002 0.000 2.962 62 V HA 0.750 4.870 4.120 0.000 0.000 0.313 62 V C -0.578 175.525 176.094 0.015 0.000 1.099 62 V CA -1.126 61.170 62.300 -0.006 0.000 0.971 62 V CB 1.788 33.607 31.823 -0.007 0.000 1.028 62 V HN 0.654 nan 8.190 nan 0.000 0.430 63 I N 2.509 123.082 120.570 0.004 0.000 2.460 63 I HA 0.604 4.774 4.170 0.000 0.000 0.298 63 I C -0.354 175.797 176.117 0.056 0.000 0.989 63 I CA -0.718 60.605 61.300 0.039 0.000 1.173 63 I CB 1.917 39.929 38.000 0.022 0.000 1.338 63 I HN 0.533 nan 8.210 nan 0.000 0.456 64 V N 5.001 124.979 119.914 0.105 0.000 2.407 64 V HA 0.386 4.506 4.120 0.000 0.000 0.291 64 V C -0.460 175.720 176.094 0.143 0.000 1.018 64 V CA -0.467 61.893 62.300 0.100 0.000 0.842 64 V CB 1.965 33.830 31.823 0.070 0.000 0.996 64 V HN 0.893 nan 8.190 nan 0.000 0.426 65 C N 5.165 124.546 119.300 0.136 0.000 2.535 65 C HA 0.731 5.191 4.460 0.000 0.000 0.319 65 C C 0.611 175.702 174.990 0.167 0.000 1.171 65 C CA -0.411 58.709 59.018 0.170 0.000 1.394 65 C CB 1.212 29.056 27.740 0.174 0.000 1.990 65 C HN 1.021 nan 8.230 nan 0.000 0.466 66 S N 3.196 119.000 115.700 0.175 0.000 2.592 66 S HA 0.392 4.862 4.470 0.000 0.000 0.271 66 S C 0.888 175.619 174.600 0.219 0.000 1.326 66 S CA 0.364 58.649 58.200 0.141 0.000 1.024 66 S CB 1.312 64.561 63.200 0.081 0.000 0.921 66 S HN 1.013 nan 8.310 nan 0.000 0.527 67 T N -1.804 112.838 114.554 0.146 0.000 2.990 67 T HA 0.529 4.879 4.350 0.000 0.000 0.250 67 T C 1.172 175.911 174.700 0.065 0.000 1.041 67 T CA 0.312 62.527 62.100 0.191 0.000 1.010 67 T CB -0.864 68.073 68.868 0.115 0.000 1.003 67 T HN 1.928 nan 8.240 nan 0.000 0.499 68 G N 1.495 110.264 108.800 -0.050 0.000 2.828 68 G HA2 -0.120 3.840 3.960 0.000 0.000 0.463 68 G HA3 -0.120 3.840 3.960 0.000 0.000 0.463 68 G C -0.622 174.247 174.900 -0.052 0.000 1.394 68 G CA -0.497 44.535 45.100 -0.114 0.000 0.862 68 G HN 0.633 nan 8.290 nan 0.000 0.540 69 I N 2.163 122.696 120.570 -0.061 0.000 2.371 69 I HA 0.546 4.716 4.170 0.000 0.000 0.290 69 I C 1.058 177.163 176.117 -0.021 0.000 1.028 69 I CA 1.247 62.526 61.300 -0.036 0.000 1.345 69 I CB 0.809 38.780 38.000 -0.048 0.000 1.407 69 I HN 1.981 nan 8.210 nan 0.000 0.501 70 G N 3.807 112.604 108.800 -0.006 0.000 2.629 70 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 70 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 70 G C 0.518 175.420 174.900 0.003 0.000 1.232 70 G CA -0.489 44.611 45.100 -0.000 0.000 0.803 70 G HN 0.915 nan 8.290 nan 0.000 0.638 71 G N 0.347 109.147 108.800 -0.000 0.000 2.440 71 G HA2 0.031 3.991 3.960 0.000 0.000 0.218 71 G HA3 0.031 3.991 3.960 0.000 0.000 0.218 71 G C 0.114 175.017 174.900 0.004 0.000 1.154 71 G CA 2.224 47.323 45.100 -0.002 0.000 0.767 71 G HN 0.680 nan 8.290 nan 0.000 0.552 72 P HA -0.094 nan 4.420 nan 0.000 0.214 72 P C 2.475 179.800 177.300 0.041 0.000 1.162 72 P CA 2.317 65.419 63.100 0.002 0.000 0.879 72 P CB -0.220 31.477 31.700 -0.006 0.000 0.786 73 S N -1.975 113.763 115.700 0.063 0.000 2.402 73 S HA -0.114 4.356 4.470 0.000 0.000 0.229 73 S C 1.953 176.681 174.600 0.212 0.000 1.021 73 S CA 1.713 60.016 58.200 0.172 0.000 0.974 73 S CB -1.975 61.271 63.200 0.076 0.000 0.800 73 S HN 0.074 nan 8.310 nan 0.000 0.484 74 T N 3.163 117.777 114.554 0.100 0.000 2.684 74 T HA -0.142 4.208 4.350 0.000 0.000 0.267 74 T C 2.331 177.022 174.700 -0.015 0.000 1.036 74 T CA 2.011 64.140 62.100 0.049 0.000 1.148 74 T CB -0.807 68.058 68.868 -0.004 0.000 0.863 74 T HN 0.803 nan 8.240 nan 0.000 0.436 75 S N 1.086 116.781 115.700 -0.008 0.000 2.399 75 S HA -0.051 4.419 4.470 0.000 0.000 0.231 75 S C 2.060 176.649 174.600 -0.018 0.000 1.022 75 S CA 0.862 59.056 58.200 -0.010 0.000 0.983 75 S CB -0.745 62.543 63.200 0.147 0.000 0.803 75 S HN 0.508 nan 8.310 nan 0.000 0.480 76 I N 2.072 122.617 120.570 -0.042 0.000 2.202 76 I HA -0.087 4.083 4.170 0.000 0.000 0.242 76 I C 3.108 179.085 176.117 -0.233 0.000 1.091 76 I CA 1.071 62.276 61.300 -0.157 0.000 1.368 76 I CB -0.688 37.122 38.000 -0.317 0.000 1.058 76 I HN 0.426 nan 8.210 nan 0.000 0.410 77 A N 0.418 123.088 122.820 -0.249 0.000 1.883 77 A HA -0.173 4.147 4.320 0.000 0.000 0.217 77 A C 2.407 179.943 177.584 -0.080 0.000 1.186 77 A CA 2.003 53.915 52.037 -0.208 0.000 0.624 77 A CB -1.031 17.966 19.000 -0.006 0.000 0.822 77 A HN 0.249 nan 8.150 nan 0.000 0.444 78 V N 0.115 119.937 119.914 -0.153 0.000 2.307 78 V HA -0.237 3.883 4.120 0.000 0.000 0.245 78 V C 2.607 178.616 176.094 -0.141 0.000 1.045 78 V CA 2.404 64.502 62.300 -0.337 0.000 1.024 78 V CB -0.801 30.616 31.823 -0.676 0.000 0.651 78 V HN 0.756 nan 8.190 nan 0.000 0.449 79 E N 0.999 121.141 120.200 -0.095 0.000 2.058 79 E HA -0.256 4.094 4.350 0.000 0.000 0.194 79 E C 2.084 178.708 176.600 0.040 0.000 0.997 79 E CA 2.090 58.489 56.400 -0.002 0.000 0.801 79 E CB -0.300 29.425 29.700 0.042 0.000 0.746 79 E HN 0.684 nan 8.360 nan 0.000 0.450 80 E N -0.189 120.022 120.200 0.017 0.000 2.107 80 E HA -0.093 4.257 4.350 0.000 0.000 0.191 80 E C 2.305 178.944 176.600 0.065 0.000 0.982 80 E CA 0.921 57.341 56.400 0.034 0.000 0.809 80 E CB -0.129 29.570 29.700 -0.002 0.000 0.756 80 E HN 0.299 nan 8.360 nan 0.000 0.459 81 L N 0.737 122.023 121.223 0.106 0.000 2.046 81 L HA -0.199 4.141 4.340 0.000 0.000 0.208 81 L C 2.611 179.590 176.870 0.181 0.000 1.077 81 L CA 1.084 56.023 54.840 0.165 0.000 0.747 81 L CB -0.487 41.755 42.059 0.305 0.000 0.896 81 L HN 0.145 nan 8.230 nan 0.000 0.432 82 A N -0.552 122.426 122.820 0.264 0.000 1.902 82 A HA -0.254 4.066 4.320 0.000 0.000 0.217 82 A C 2.209 179.857 177.584 0.106 0.000 1.181 82 A CA 1.521 53.684 52.037 0.209 0.000 0.623 82 A CB -0.489 18.635 19.000 0.208 0.000 0.818 82 A HN 0.484 nan 8.150 nan 0.000 0.443 83 Q N -0.644 119.208 119.800 0.086 0.000 2.181 83 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 83 Q C 1.553 177.581 176.000 0.046 0.000 0.980 83 Q CA 1.257 57.095 55.803 0.059 0.000 0.862 83 Q CB -0.280 28.491 28.738 0.054 0.000 0.905 83 Q HN 0.689 nan 8.270 nan 0.000 0.429 84 L N -1.414 119.838 121.223 0.048 0.000 2.592 84 L HA 0.168 4.508 4.340 0.000 0.000 0.227 84 L C 1.125 178.005 176.870 0.018 0.000 1.127 84 L CA 0.451 55.309 54.840 0.031 0.000 0.884 84 L CB 0.316 42.392 42.059 0.030 0.000 1.065 84 L HN 0.398 nan 8.230 nan 0.000 0.457 85 G N -0.245 108.568 108.800 0.021 0.000 2.192 85 G HA2 -0.182 3.778 3.960 0.000 0.000 0.193 85 G HA3 -0.182 3.778 3.960 0.000 0.000 0.193 85 G C 0.206 175.087 174.900 -0.032 0.000 0.999 85 G CA -0.695 44.406 45.100 0.001 0.000 0.659 85 G HN 0.057 nan 8.290 nan 0.000 0.503 86 I N 1.055 121.591 120.570 -0.057 0.000 2.588 86 I HA 0.347 4.517 4.170 0.000 0.000 0.283 86 I C 1.306 177.305 176.117 -0.197 0.000 1.119 86 I CA 0.227 61.400 61.300 -0.212 0.000 1.419 86 I CB 1.038 38.802 38.000 -0.393 0.000 1.394 86 I HN 0.089 nan 8.210 nan 0.000 0.562 87 R N 2.786 123.142 120.500 -0.239 0.000 2.517 87 R HA 0.201 4.541 4.340 0.000 0.000 0.265 87 R C -0.244 176.002 176.300 -0.090 0.000 0.921 87 R CA 0.183 56.236 56.100 -0.079 0.000 1.054 87 R CB 0.620 30.903 30.300 -0.029 0.000 1.340 87 R HN 0.539 nan 8.270 nan 0.000 0.551 88 T N 1.113 115.494 114.554 -0.289 0.000 2.848 88 T HA 0.609 4.959 4.350 0.000 0.000 0.285 88 T C -1.095 173.384 174.700 -0.367 0.000 0.995 88 T CA -0.263 61.735 62.100 -0.169 0.000 0.970 88 T CB 1.388 70.195 68.868 -0.101 0.000 0.976 88 T HN -0.167 nan 8.240 nan 0.000 0.441 89 F N 2.454 122.402 119.950 -0.004 0.000 2.518 89 F HA 0.572 5.099 4.527 0.000 0.000 0.323 89 F C -0.393 175.404 175.800 -0.006 0.000 1.129 89 F CA -1.024 56.973 58.000 -0.005 0.000 0.920 89 F CB 1.451 40.444 39.000 -0.012 0.000 1.160 89 F HN 0.218 nan 8.300 nan 0.000 0.440 90 L N 4.198 125.506 121.223 0.141 0.000 2.318 90 L HA 0.508 4.848 4.340 0.000 0.000 0.277 90 L C 0.007 176.926 176.870 0.082 0.000 1.008 90 L CA -0.663 54.228 54.840 0.084 0.000 0.846 90 L CB 1.630 43.710 42.059 0.035 0.000 1.220 90 L HN 0.588 nan 8.230 nan 0.000 0.423 91 R N 3.051 123.594 120.500 0.071 0.000 2.438 91 R HA 0.460 4.801 4.340 0.000 0.000 0.287 91 R C -0.887 175.433 176.300 0.032 0.000 1.077 91 R CA -0.435 55.696 56.100 0.052 0.000 1.034 91 R CB 1.009 31.330 30.300 0.035 0.000 0.993 91 R HN 0.522 nan 8.270 nan 0.000 0.459 92 I N 3.749 124.335 120.570 0.028 0.000 2.418 92 I HA 0.556 4.726 4.170 0.000 0.000 0.287 92 I C -0.754 175.372 176.117 0.014 0.000 1.008 92 I CA -0.149 61.161 61.300 0.017 0.000 1.104 92 I CB 1.750 39.757 38.000 0.011 0.000 1.264 92 I HN 0.709 nan 8.210 nan 0.000 0.438 93 G N 4.077 112.885 108.800 0.013 0.000 2.714 93 G HA2 0.693 4.653 3.960 0.000 0.000 0.292 93 G HA3 0.693 4.653 3.960 0.000 0.000 0.292 93 G C -1.004 173.903 174.900 0.012 0.000 1.308 93 G CA -0.434 44.673 45.100 0.012 0.000 0.964 93 G HN 0.660 nan 8.290 nan 0.000 0.484 94 T N -2.534 112.027 114.554 0.012 0.000 2.925 94 T HA 0.739 5.089 4.350 0.000 0.000 0.285 94 T C -0.289 174.424 174.700 0.021 0.000 1.021 94 T CA -0.650 61.458 62.100 0.014 0.000 1.042 94 T CB 2.019 70.894 68.868 0.012 0.000 1.037 94 T HN 0.794 nan 8.240 nan 0.000 0.481 95 T N 0.231 114.796 114.554 0.018 0.000 2.885 95 T HA 0.647 4.997 4.350 0.000 0.000 0.322 95 T C 0.361 175.067 174.700 0.010 0.000 1.387 95 T CA -0.087 62.024 62.100 0.019 0.000 1.041 95 T CB 1.208 70.081 68.868 0.009 0.000 1.287 95 T HN 1.091 nan 8.240 nan 0.000 0.491 96 G N 1.043 109.850 108.800 0.013 0.000 2.509 96 G HA2 0.797 4.758 3.960 0.000 0.000 0.269 96 G HA3 0.797 4.758 3.960 0.000 0.000 0.269 96 G C -0.423 174.462 174.900 -0.024 0.000 1.416 96 G CA -0.088 45.011 45.100 -0.002 0.000 1.052 96 G HN 1.194 nan 8.290 nan 0.000 0.542 97 A N -1.573 121.225 122.820 -0.036 0.000 2.606 97 A HA 0.566 4.886 4.320 0.000 0.000 0.293 97 A C 0.022 177.567 177.584 -0.064 0.000 1.082 97 A CA -0.175 51.813 52.037 -0.081 0.000 0.685 97 A CB 1.010 19.928 19.000 -0.136 0.000 1.284 97 A HN 1.300 nan 8.150 nan 0.000 0.408 98 I N -2.495 118.018 120.570 -0.094 0.000 4.154 98 I HA 0.312 4.482 4.170 0.000 0.000 0.334 98 I C -0.405 175.682 176.117 -0.050 0.000 1.371 98 I CA -0.096 61.171 61.300 -0.054 0.000 1.110 98 I CB 0.436 38.391 38.000 -0.077 0.000 1.085 98 I HN 0.350 nan 8.210 nan 0.000 0.398 99 Q N 2.871 122.607 119.800 -0.105 0.000 2.271 99 Q HA 0.377 4.717 4.340 0.000 0.000 0.258 99 Q C -1.816 174.125 176.000 -0.099 0.000 0.936 99 Q CA -2.052 53.702 55.803 -0.082 0.000 0.909 99 Q CB 1.923 30.570 28.738 -0.152 0.000 1.253 99 Q HN 0.051 nan 8.270 nan 0.000 0.440 100 P HA -0.192 nan 4.420 nan 0.000 0.219 100 P C 0.769 178.095 177.300 0.044 0.000 1.146 100 P CA 1.592 64.716 63.100 0.040 0.000 0.808 100 P CB 0.135 31.882 31.700 0.078 0.000 0.779 101 H N -1.610 117.437 119.070 -0.038 0.000 2.539 101 H HA 0.231 4.787 4.556 0.000 0.000 0.269 101 H C 0.709 176.006 175.328 -0.051 0.000 0.980 101 H CA -0.367 55.667 56.048 -0.023 0.000 1.152 101 H CB -0.686 29.078 29.762 0.003 0.000 1.407 101 H HN 0.136 nan 8.280 nan 0.000 0.564 102 I N 3.385 123.638 120.570 -0.529 0.000 2.322 102 I HA 0.025 4.195 4.170 0.000 0.000 0.292 102 I C -0.196 175.804 176.117 -0.194 0.000 1.060 102 I CA -0.261 60.741 61.300 -0.496 0.000 1.309 102 I CB 0.451 38.066 38.000 -0.642 0.000 1.415 102 I HN 0.098 nan 8.210 nan 0.000 0.492 103 N N 5.332 123.987 118.700 -0.076 0.000 2.495 103 N HA 0.281 5.021 4.740 0.000 0.000 0.280 103 N C -0.317 175.176 175.510 -0.028 0.000 1.168 103 N CA -0.551 52.481 53.050 -0.030 0.000 0.978 103 N CB 1.800 40.291 38.487 0.007 0.000 1.191 103 N HN 0.161 nan 8.380 nan 0.000 0.497 104 V N 0.762 120.661 119.914 -0.026 0.000 2.694 104 V HA 0.183 4.303 4.120 0.000 0.000 0.306 104 V C 1.548 177.623 176.094 -0.031 0.000 1.054 104 V CA 1.542 63.827 62.300 -0.025 0.000 1.161 104 V CB 0.290 32.100 31.823 -0.021 0.000 0.916 104 V HN 1.047 nan 8.190 nan 0.000 0.490 105 G N 3.618 112.394 108.800 -0.040 0.000 2.241 105 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 105 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 105 G C -0.047 174.823 174.900 -0.051 0.000 0.998 105 G CA 0.102 45.158 45.100 -0.074 0.000 0.621 105 G HN 0.692 nan 8.290 nan 0.000 0.519 106 D N 0.086 120.484 120.400 -0.003 0.000 2.357 106 D HA 0.523 5.163 4.640 0.000 0.000 0.242 106 D C 0.362 176.692 176.300 0.050 0.000 1.153 106 D CA 0.025 54.055 54.000 0.051 0.000 0.918 106 D CB 1.779 42.665 40.800 0.143 0.000 1.181 106 D HN 0.203 nan 8.370 nan 0.000 0.435 107 V N 2.063 122.018 119.914 0.069 0.000 2.495 107 V HA 0.350 4.470 4.120 0.000 0.000 0.298 107 V C -0.154 175.987 176.094 0.077 0.000 1.031 107 V CA -0.755 61.577 62.300 0.054 0.000 0.871 107 V CB 1.460 33.307 31.823 0.040 0.000 0.988 107 V HN 0.292 nan 8.190 nan 0.000 0.432 108 L N 5.307 126.562 121.223 0.053 0.000 2.307 108 L HA 0.656 4.996 4.340 0.000 0.000 0.284 108 L C -0.644 176.242 176.870 0.028 0.000 1.023 108 L CA -0.789 54.082 54.840 0.051 0.000 0.810 108 L CB 1.840 43.909 42.059 0.017 0.000 1.231 108 L HN 0.305 nan 8.230 nan 0.000 0.423 109 V N 1.775 121.705 119.914 0.027 0.000 2.417 109 V HA 0.340 4.460 4.120 0.000 0.000 0.291 109 V C 0.171 176.269 176.094 0.006 0.000 1.024 109 V CA -0.402 61.904 62.300 0.009 0.000 0.861 109 V CB 1.909 33.731 31.823 -0.002 0.000 0.985 109 V HN 0.741 nan 8.190 nan 0.000 0.436 110 T N 3.235 117.789 114.554 -0.001 0.000 2.744 110 T HA 0.238 4.588 4.350 0.000 0.000 0.291 110 T C 1.234 175.932 174.700 -0.002 0.000 0.957 110 T CA 0.091 62.187 62.100 -0.007 0.000 1.002 110 T CB 1.267 70.127 68.868 -0.014 0.000 0.919 110 T HN 0.958 nan 8.240 nan 0.000 0.468 111 T N 0.684 115.239 114.554 0.001 0.000 2.978 111 T HA 0.505 4.855 4.350 0.000 0.000 0.262 111 T C 0.728 175.432 174.700 0.006 0.000 1.063 111 T CA 0.245 62.352 62.100 0.011 0.000 1.140 111 T CB 0.185 69.065 68.868 0.019 0.000 0.886 111 T HN 0.759 nan 8.240 nan 0.000 0.470 112 A N -0.018 122.796 122.820 -0.010 0.000 2.586 112 A HA 0.664 4.984 4.320 0.000 0.000 0.291 112 A C -1.090 176.470 177.584 -0.040 0.000 1.062 112 A CA -0.852 51.174 52.037 -0.019 0.000 0.666 112 A CB 1.107 20.093 19.000 -0.022 0.000 1.281 112 A HN 0.187 nan 8.150 nan 0.000 0.421 113 S N -0.296 115.378 115.700 -0.045 0.000 2.536 113 S HA 0.601 5.071 4.470 0.000 0.000 0.298 113 S C -0.330 174.211 174.600 -0.099 0.000 1.083 113 S CA -0.563 57.591 58.200 -0.076 0.000 0.995 113 S CB 1.698 64.864 63.200 -0.057 0.000 1.058 113 S HN 0.925 nan 8.310 nan 0.000 0.488 114 V N 3.209 123.012 119.914 -0.185 0.000 2.521 114 V HA 0.154 4.274 4.120 0.000 0.000 0.286 114 V C 0.628 176.633 176.094 -0.148 0.000 1.034 114 V CA 0.097 62.250 62.300 -0.245 0.000 1.045 114 V CB -0.102 31.377 31.823 -0.574 0.000 0.974 114 V HN 0.694 nan 8.190 nan 0.000 0.480 115 R N 5.274 125.739 120.500 -0.059 0.000 2.891 115 R HA 0.317 4.657 4.340 0.000 0.000 0.248 115 R C 0.073 176.405 176.300 0.053 0.000 1.439 115 R CA -0.122 55.984 56.100 0.011 0.000 1.288 115 R CB 0.015 30.347 30.300 0.054 0.000 1.212 115 R HN 0.668 nan 8.270 nan 0.000 0.605 116 L N 2.040 123.297 121.223 0.056 0.000 2.851 116 L HA 0.125 4.465 4.340 0.000 0.000 0.237 116 L C 0.326 177.279 176.870 0.139 0.000 1.257 116 L CA -0.220 54.717 54.840 0.162 0.000 1.061 116 L CB -0.676 41.518 42.059 0.225 0.000 1.372 116 L HN 0.511 nan 8.230 nan 0.000 0.493 117 D N -1.410 119.048 120.400 0.098 0.000 2.621 117 D HA 0.334 4.974 4.640 0.000 0.000 0.255 117 D C 0.729 177.080 176.300 0.085 0.000 1.122 117 D CA -0.260 53.784 54.000 0.074 0.000 1.096 117 D CB 1.737 42.564 40.800 0.044 0.000 1.282 117 D HN -0.084 nan 8.370 nan 0.000 0.619 118 G N -1.267 107.567 108.800 0.056 0.000 2.739 118 G HA2 0.255 4.215 3.960 0.000 0.000 0.200 118 G HA3 0.255 4.215 3.960 0.000 0.000 0.200 118 G C 1.277 176.177 174.900 0.000 0.000 1.069 118 G CA 0.600 45.736 45.100 0.060 0.000 0.768 118 G HN 0.613 nan 8.290 nan 0.000 0.565 119 A N 1.748 124.516 122.820 -0.086 0.000 2.019 119 A HA 0.011 4.331 4.320 0.000 0.000 0.219 119 A C 2.645 180.289 177.584 0.100 0.000 1.164 119 A CA 2.380 54.304 52.037 -0.189 0.000 0.644 119 A CB -0.615 18.335 19.000 -0.082 0.000 0.805 119 A HN 0.740 nan 8.150 nan 0.000 0.449 120 S N 0.187 115.978 115.700 0.152 0.000 2.399 120 S HA -0.096 4.374 4.470 0.000 0.000 0.231 120 S C 1.729 176.486 174.600 0.262 0.000 1.022 120 S CA 1.385 59.725 58.200 0.234 0.000 0.983 120 S CB -0.735 62.549 63.200 0.139 0.000 0.803 120 S HN 0.460 nan 8.310 nan 0.000 0.480 121 L N 0.810 122.163 121.223 0.216 0.000 2.362 121 L HA -0.018 4.322 4.340 0.000 0.000 0.219 121 L C 2.211 179.186 176.870 0.177 0.000 1.134 121 L CA 1.073 56.030 54.840 0.194 0.000 0.807 121 L CB -0.678 41.493 42.059 0.186 0.000 0.927 121 L HN 0.520 nan 8.230 nan 0.000 0.447 122 H N -1.943 117.076 119.070 -0.086 0.000 2.547 122 H HA 0.029 4.585 4.556 0.000 0.000 0.266 122 H C 1.210 176.168 175.328 -0.616 0.000 0.988 122 H CA 0.410 56.258 56.048 -0.333 0.000 1.147 122 H CB 0.423 29.927 29.762 -0.430 0.000 1.365 122 H HN 0.349 nan 8.280 nan 0.000 0.589 123 F N -0.260 119.723 119.950 0.056 0.000 2.699 123 F HA 0.435 4.962 4.527 0.000 0.000 0.295 123 F C 0.835 176.561 175.800 -0.123 0.000 1.052 123 F CA -0.034 57.941 58.000 -0.042 0.000 1.239 123 F CB 1.092 40.055 39.000 -0.061 0.000 1.018 123 F HN -0.026 nan 8.300 nan 0.000 0.627 124 A N 0.348 123.207 122.820 0.065 0.000 2.604 124 A HA 0.613 4.933 4.320 0.000 0.000 0.295 124 A C -2.821 174.793 177.584 0.051 0.000 1.067 124 A CA -1.361 50.645 52.037 -0.053 0.000 0.683 124 A CB 0.659 19.473 19.000 -0.310 0.000 1.281 124 A HN -0.176 nan 8.150 nan 0.000 0.407 125 P HA 0.162 nan 4.420 nan 0.000 0.272 125 P C 0.804 178.188 177.300 0.139 0.000 1.240 125 P CA -0.263 62.890 63.100 0.087 0.000 0.791 125 P CB 0.516 32.261 31.700 0.073 0.000 0.978 126 M N 1.334 121.003 119.600 0.115 0.000 2.202 126 M HA -0.187 4.293 4.480 0.000 0.000 0.262 126 M C 1.825 178.200 176.300 0.124 0.000 1.063 126 M CA 1.709 57.080 55.300 0.118 0.000 1.097 126 M CB -1.173 31.482 32.600 0.091 0.000 1.382 126 M HN 0.433 nan 8.290 nan 0.000 0.413 127 E N -0.994 119.278 120.200 0.120 0.000 2.265 127 E HA -0.199 4.151 4.350 0.000 0.000 0.196 127 E C 0.385 177.058 176.600 0.121 0.000 0.996 127 E CA 0.428 56.889 56.400 0.102 0.000 0.832 127 E CB -0.943 28.810 29.700 0.088 0.000 0.756 127 E HN 0.491 nan 8.360 nan 0.000 0.491 128 F N 3.913 123.884 119.950 0.036 0.000 2.484 128 F HA 0.192 4.719 4.527 0.000 0.000 0.360 128 F C -1.998 173.821 175.800 0.030 0.000 1.101 128 F CA -2.453 55.568 58.000 0.035 0.000 1.251 128 F CB 0.718 39.745 39.000 0.044 0.000 1.132 128 F HN -0.135 nan 8.300 nan 0.000 0.570 129 P HA 0.179 nan 4.420 nan 0.000 0.286 129 P C -1.304 175.985 177.300 -0.019 0.000 1.269 129 P CA -0.433 62.556 63.100 -0.185 0.000 0.787 129 P CB 1.308 32.836 31.700 -0.287 0.000 0.920 130 A N 4.025 126.879 122.820 0.056 0.000 3.026 130 A HA 0.264 4.585 4.320 0.000 0.000 0.272 130 A C 0.238 177.841 177.584 0.030 0.000 1.782 130 A CA -0.263 51.822 52.037 0.081 0.000 1.451 130 A CB -0.929 18.102 19.000 0.052 0.000 1.081 130 A HN 0.463 nan 8.150 nan 0.000 0.611 131 V N 1.903 121.835 119.914 0.030 0.000 2.532 131 V HA 0.710 4.830 4.120 0.000 0.000 0.295 131 V C 0.608 176.725 176.094 0.039 0.000 1.041 131 V CA -0.208 62.098 62.300 0.010 0.000 0.926 131 V CB 1.456 33.260 31.823 -0.032 0.000 0.992 131 V HN 0.919 nan 8.190 nan 0.000 0.457 132 A N 4.179 127.020 122.820 0.036 0.000 2.332 132 A HA 0.413 4.733 4.320 0.000 0.000 0.258 132 A C 0.024 177.650 177.584 0.070 0.000 1.087 132 A CA -0.277 51.787 52.037 0.045 0.000 0.802 132 A CB 0.207 19.224 19.000 0.029 0.000 1.042 132 A HN 1.016 nan 8.150 nan 0.000 0.489 133 D N 0.003 120.448 120.400 0.075 0.000 2.424 133 D HA 0.094 4.734 4.640 0.000 0.000 0.244 133 D C 0.699 177.068 176.300 0.115 0.000 1.134 133 D CA 0.087 54.148 54.000 0.101 0.000 0.881 133 D CB 0.141 40.993 40.800 0.086 0.000 1.191 133 D HN 0.392 nan 8.370 nan 0.000 0.445 134 F N 4.206 124.165 119.950 0.015 0.000 2.134 134 F HA -0.119 4.409 4.527 0.000 0.000 0.299 134 F C 2.005 177.811 175.800 0.010 0.000 1.097 134 F CA 1.745 59.751 58.000 0.010 0.000 1.264 134 F CB -0.298 38.706 39.000 0.007 0.000 1.001 134 F HN 0.482 nan 8.300 nan 0.000 0.479 135 A N -0.437 122.390 122.820 0.011 0.000 1.902 135 A HA -0.203 4.117 4.320 0.000 0.000 0.217 135 A C 2.341 179.847 177.584 -0.130 0.000 1.181 135 A CA 1.774 53.757 52.037 -0.090 0.000 0.623 135 A CB -1.666 17.358 19.000 0.040 0.000 0.818 135 A HN 0.580 nan 8.150 nan 0.000 0.443 136 C N -1.185 118.077 119.300 -0.063 0.000 2.432 136 C HA -0.072 4.388 4.460 0.000 0.000 0.277 136 C C 3.039 177.976 174.990 -0.089 0.000 1.249 136 C CA 1.515 60.502 59.018 -0.052 0.000 1.725 136 C CB -1.521 26.217 27.740 -0.003 0.000 2.028 136 C HN 0.640 nan 8.230 nan 0.000 0.477 137 T N 0.542 115.027 114.554 -0.114 0.000 2.746 137 T HA -0.158 4.192 4.350 0.000 0.000 0.267 137 T C 1.808 176.391 174.700 -0.195 0.000 1.039 137 T CA 2.113 64.138 62.100 -0.124 0.000 1.142 137 T CB -0.513 68.295 68.868 -0.099 0.000 0.866 137 T HN 0.588 nan 8.240 nan 0.000 0.444 138 T N 1.994 116.336 114.554 -0.354 0.000 2.684 138 T HA -0.065 4.286 4.350 0.000 0.000 0.267 138 T C 2.390 176.975 174.700 -0.192 0.000 1.036 138 T CA 1.247 63.132 62.100 -0.359 0.000 1.148 138 T CB -0.553 67.973 68.868 -0.569 0.000 0.863 138 T HN 0.442 nan 8.240 nan 0.000 0.436 139 A N 0.930 123.657 122.820 -0.155 0.000 1.933 139 A HA 0.021 4.341 4.320 0.000 0.000 0.218 139 A C 2.296 179.837 177.584 -0.071 0.000 1.175 139 A CA 1.189 53.170 52.037 -0.093 0.000 0.628 139 A CB -0.771 18.187 19.000 -0.070 0.000 0.814 139 A HN 0.476 nan 8.150 nan 0.000 0.444 140 L N -0.867 120.314 121.223 -0.070 0.000 2.056 140 L HA -0.128 4.212 4.340 0.000 0.000 0.207 140 L C 2.529 179.371 176.870 -0.047 0.000 1.078 140 L CA 0.911 55.723 54.840 -0.048 0.000 0.749 140 L CB -0.488 41.549 42.059 -0.037 0.000 0.901 140 L HN 0.233 nan 8.230 nan 0.000 0.433 141 V N -0.386 119.490 119.914 -0.063 0.000 2.343 141 V HA -0.224 3.896 4.120 0.000 0.000 0.247 141 V C 2.531 178.596 176.094 -0.048 0.000 1.051 141 V CA 1.555 63.822 62.300 -0.054 0.000 1.036 141 V CB -0.423 31.360 31.823 -0.066 0.000 0.654 141 V HN 0.424 nan 8.190 nan 0.000 0.451 142 E N 0.360 120.526 120.200 -0.058 0.000 2.110 142 E HA -0.151 4.199 4.350 0.000 0.000 0.193 142 E C 2.304 178.884 176.600 -0.035 0.000 0.988 142 E CA 1.445 57.818 56.400 -0.045 0.000 0.804 142 E CB -0.504 29.166 29.700 -0.051 0.000 0.745 142 E HN 0.584 nan 8.360 nan 0.000 0.458 143 A N 1.295 124.094 122.820 -0.035 0.000 1.969 143 A HA 0.026 4.346 4.320 0.000 0.000 0.218 143 A C 2.380 179.951 177.584 -0.021 0.000 1.169 143 A CA 1.635 53.655 52.037 -0.028 0.000 0.635 143 A CB -0.369 18.614 19.000 -0.029 0.000 0.810 143 A HN 0.250 nan 8.150 nan 0.000 0.445 144 A N -0.126 122.683 122.820 -0.019 0.000 1.930 144 A HA -0.098 4.222 4.320 0.000 0.000 0.217 144 A C 2.099 179.678 177.584 -0.010 0.000 1.175 144 A CA 1.562 53.594 52.037 -0.009 0.000 0.627 144 A CB -0.352 18.641 19.000 -0.011 0.000 0.815 144 A HN 0.476 nan 8.150 nan 0.000 0.443 145 K N -0.383 120.006 120.400 -0.018 0.000 2.057 145 K HA -0.119 4.202 4.320 0.000 0.000 0.207 145 K C 2.385 178.977 176.600 -0.012 0.000 1.049 145 K CA 1.327 57.604 56.287 -0.017 0.000 0.931 145 K CB -0.279 32.209 32.500 -0.020 0.000 0.714 145 K HN 0.437 nan 8.250 nan 0.000 0.440 146 S N 1.499 117.191 115.700 -0.014 0.000 2.383 146 S HA -0.133 4.337 4.470 0.000 0.000 0.229 146 S C 1.779 176.372 174.600 -0.011 0.000 1.030 146 S CA 1.435 59.627 58.200 -0.014 0.000 1.002 146 S CB -0.182 63.007 63.200 -0.019 0.000 0.829 146 S HN 0.418 nan 8.310 nan 0.000 0.467 147 I N -2.739 117.826 120.570 -0.007 0.000 3.928 147 I HA 0.488 4.658 4.170 0.000 0.000 0.335 147 I C 1.118 177.251 176.117 0.026 0.000 1.325 147 I CA 0.316 61.615 61.300 -0.001 0.000 1.107 147 I CB -0.221 37.769 38.000 -0.018 0.000 1.014 147 I HN 0.304 nan 8.210 nan 0.000 0.400 148 G N 1.801 110.612 108.800 0.017 0.000 2.160 148 G HA2 -0.248 3.712 3.960 0.000 0.000 0.251 148 G HA3 -0.248 3.712 3.960 0.000 0.000 0.251 148 G C 0.428 175.344 174.900 0.028 0.000 1.008 148 G CA 0.134 45.245 45.100 0.018 0.000 0.724 148 G HN 0.947 nan 8.290 nan 0.000 0.514 149 A N 0.087 122.931 122.820 0.040 0.000 2.386 149 A HA 0.700 5.020 4.320 0.000 0.000 0.248 149 A C 1.082 178.660 177.584 -0.011 0.000 1.082 149 A CA 0.978 53.039 52.037 0.040 0.000 0.789 149 A CB 0.283 19.325 19.000 0.070 0.000 1.025 149 A HN 1.845 nan 8.150 nan 0.000 0.490 150 T N 0.282 114.818 114.554 -0.030 0.000 2.729 150 T HA 0.525 4.875 4.350 0.000 0.000 0.296 150 T C -0.061 174.566 174.700 -0.120 0.000 0.928 150 T CA -0.225 61.827 62.100 -0.081 0.000 1.045 150 T CB 0.029 68.859 68.868 -0.064 0.000 0.902 150 T HN 0.509 nan 8.240 nan 0.000 0.500 151 T N 4.461 118.900 114.554 -0.191 0.000 2.829 151 T HA 0.415 4.765 4.350 0.000 0.000 0.280 151 T C -0.585 173.929 174.700 -0.310 0.000 0.999 151 T CA -0.766 61.243 62.100 -0.152 0.000 0.983 151 T CB 0.816 69.641 68.868 -0.071 0.000 0.968 151 T HN 0.695 nan 8.240 nan 0.000 0.446 152 H N 1.050 120.117 119.070 -0.005 0.000 2.495 152 H HA 0.580 5.136 4.556 0.000 0.000 0.348 152 H C -0.890 174.436 175.328 -0.004 0.000 1.113 152 H CA -0.574 55.475 56.048 0.002 0.000 1.195 152 H CB 1.873 31.628 29.762 -0.012 0.000 1.521 152 H HN 0.268 nan 8.280 nan 0.000 0.509 153 V N 2.098 122.073 119.914 0.102 0.000 2.540 153 V HA 0.708 4.828 4.120 0.000 0.000 0.302 153 V C 0.535 176.662 176.094 0.055 0.000 1.035 153 V CA -0.229 62.103 62.300 0.054 0.000 0.873 153 V CB 1.446 33.285 31.823 0.026 0.000 0.992 153 V HN 1.121 nan 8.190 nan 0.000 0.428 154 G N 3.081 111.900 108.800 0.032 0.000 2.404 154 G HA2 0.332 4.292 3.960 0.000 0.000 0.253 154 G HA3 0.332 4.292 3.960 0.000 0.000 0.253 154 G C -1.488 173.409 174.900 -0.006 0.000 1.253 154 G CA -0.353 44.759 45.100 0.020 0.000 0.917 154 G HN 0.565 nan 8.290 nan 0.000 0.480 155 V N 0.983 120.884 119.914 -0.022 0.000 2.509 155 V HA 0.658 4.778 4.120 0.000 0.000 0.284 155 V C 0.307 176.345 176.094 -0.094 0.000 1.047 155 V CA -0.097 62.170 62.300 -0.055 0.000 0.952 155 V CB 1.295 33.084 31.823 -0.057 0.000 0.988 155 V HN 0.798 nan 8.190 nan 0.000 0.469 156 T N 3.544 118.030 114.554 -0.113 0.000 2.885 156 T HA 0.673 5.023 4.350 0.000 0.000 0.285 156 T C -0.078 174.492 174.700 -0.217 0.000 1.019 156 T CA -0.317 61.694 62.100 -0.148 0.000 1.010 156 T CB 1.699 70.511 68.868 -0.092 0.000 1.022 156 T HN 0.897 nan 8.240 nan 0.000 0.466 157 A N 1.988 124.625 122.820 -0.304 0.000 2.260 157 A HA 0.632 4.952 4.320 0.000 0.000 0.308 157 A C 0.281 177.794 177.584 -0.118 0.000 1.254 157 A CA -0.491 51.325 52.037 -0.368 0.000 0.874 157 A CB 0.468 19.055 19.000 -0.689 0.000 1.153 157 A HN 0.627 nan 8.150 nan 0.000 0.527 158 S N 2.093 117.739 115.700 -0.090 0.000 2.448 158 S HA 0.522 4.992 4.470 0.000 0.000 0.320 158 S C -0.104 174.503 174.600 0.011 0.000 1.071 158 S CA -0.328 57.861 58.200 -0.017 0.000 1.113 158 S CB 0.380 63.564 63.200 -0.026 0.000 0.972 158 S HN 0.936 nan 8.310 nan 0.000 0.465 159 S N 3.168 118.880 115.700 0.020 0.000 2.509 159 S HA 0.371 4.841 4.470 0.000 0.000 0.297 159 S C 0.350 174.933 174.600 -0.029 0.000 1.118 159 S CA -0.616 57.573 58.200 -0.018 0.000 1.074 159 S CB 1.179 64.307 63.200 -0.120 0.000 1.038 159 S HN 0.719 nan 8.310 nan 0.000 0.498 160 D N 1.877 122.264 120.400 -0.021 0.000 2.363 160 D HA 0.130 4.770 4.640 0.000 0.000 0.226 160 D C 0.593 176.879 176.300 -0.023 0.000 1.020 160 D CA 0.704 54.700 54.000 -0.006 0.000 0.892 160 D CB 0.237 41.052 40.800 0.025 0.000 0.900 160 D HN 0.707 nan 8.370 nan 0.000 0.531 161 T N -4.177 110.329 114.554 -0.080 0.000 2.903 161 T HA 0.289 4.640 4.350 0.000 0.000 0.299 161 T C 0.433 175.075 174.700 -0.097 0.000 1.093 161 T CA -0.865 61.201 62.100 -0.056 0.000 1.002 161 T CB 1.114 69.938 68.868 -0.074 0.000 1.127 161 T HN -0.122 nan 8.240 nan 0.000 0.488 162 F N 0.014 119.838 119.950 -0.209 0.000 2.335 162 F HA 0.203 4.731 4.527 0.000 0.000 0.296 162 F C 1.023 176.497 175.800 -0.543 0.000 1.091 162 F CA 0.714 58.476 58.000 -0.397 0.000 1.399 162 F CB 0.026 38.744 39.000 -0.471 0.000 1.067 162 F HN 0.686 nan 8.300 nan 0.000 0.520 163 Y N 0.674 120.920 120.300 -0.090 0.000 2.414 163 Y HA 0.136 4.686 4.550 0.000 0.000 0.248 163 Y C -0.524 175.194 175.900 -0.303 0.000 1.054 163 Y CA 0.394 58.393 58.100 -0.168 0.000 1.156 163 Y CB -1.861 36.589 38.460 -0.016 0.000 1.051 163 Y HN -0.228 nan 8.280 nan 0.000 0.485 164 P HA -0.083 nan 4.420 nan 0.000 0.219 164 P C 1.413 178.422 177.300 -0.486 0.000 1.150 164 P CA 2.108 65.066 63.100 -0.236 0.000 0.814 164 P CB -0.167 31.461 31.700 -0.120 0.000 0.787 165 G N 0.146 108.540 108.800 -0.676 0.000 2.509 165 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 165 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 165 G C 1.334 175.764 174.900 -0.783 0.000 1.124 165 G CA 0.253 44.656 45.100 -1.162 0.000 0.776 165 G HN 0.376 nan 8.290 nan 0.000 0.547 166 Q N -0.425 118.917 119.800 -0.765 0.000 2.201 166 Q HA 0.215 4.555 4.340 0.000 0.000 0.217 166 Q C -0.034 175.629 176.000 -0.562 0.000 0.860 166 Q CA -0.276 54.849 55.803 -1.129 0.000 0.984 166 Q CB 0.436 28.369 28.738 -1.342 0.000 1.095 166 Q HN 0.572 nan 8.270 nan 0.000 0.477 167 E N 1.848 121.837 120.200 -0.352 0.000 2.228 167 E HA -0.231 4.119 4.350 0.000 0.000 0.213 167 E C -0.962 175.446 176.600 -0.319 0.000 1.282 167 E CA 0.147 56.391 56.400 -0.261 0.000 0.707 167 E CB -0.313 29.381 29.700 -0.010 0.000 1.150 167 E HN 0.359 nan 8.360 nan 0.000 0.362 168 R N 0.268 120.562 120.500 -0.342 0.000 2.297 168 R HA 0.212 4.552 4.340 0.000 0.000 0.308 168 R C 0.226 176.382 176.300 -0.240 0.000 1.029 168 R CA -0.205 55.785 56.100 -0.183 0.000 0.929 168 R CB 0.514 30.770 30.300 -0.073 0.000 1.046 168 R HN 0.219 nan 8.270 nan 0.000 0.461 169 Y N 0.139 120.469 120.300 0.051 0.000 2.442 169 Y HA -0.014 4.536 4.550 0.000 0.000 0.250 169 Y C 0.710 176.636 175.900 0.044 0.000 1.113 169 Y CA -0.318 57.807 58.100 0.042 0.000 1.273 169 Y CB 0.518 38.994 38.460 0.025 0.000 1.138 169 Y HN 0.553 nan 8.280 nan 0.000 0.522 170 D N 1.448 121.964 120.400 0.192 0.000 2.671 170 D HA 0.053 4.693 4.640 0.000 0.000 0.228 170 D C 0.156 176.519 176.300 0.106 0.000 1.102 170 D CA 0.273 54.358 54.000 0.141 0.000 1.044 170 D CB -0.532 40.354 40.800 0.142 0.000 1.113 170 D HN 0.239 nan 8.370 nan 0.000 0.480 171 T N -3.664 110.923 114.554 0.056 0.000 2.812 171 T HA 0.227 4.577 4.350 0.000 0.000 0.294 171 T C 0.749 175.454 174.700 0.008 0.000 1.159 171 T CA -0.991 61.094 62.100 -0.025 0.000 1.008 171 T CB 0.938 69.770 68.868 -0.059 0.000 1.289 171 T HN 0.082 nan 8.240 nan 0.000 0.514 172 Y N 1.632 121.866 120.300 -0.111 0.000 2.081 172 Y HA -0.195 4.355 4.550 0.000 0.000 0.280 172 Y C 2.749 178.629 175.900 -0.032 0.000 1.163 172 Y CA 2.906 60.964 58.100 -0.069 0.000 1.135 172 Y CB -0.269 38.141 38.460 -0.083 0.000 0.970 172 Y HN 0.770 nan 8.280 nan 0.000 0.498 173 S N -1.249 114.377 115.700 -0.123 0.000 2.458 173 S HA 0.172 4.642 4.470 0.000 0.000 0.223 173 S C 1.854 176.402 174.600 -0.086 0.000 1.019 173 S CA 0.621 58.715 58.200 -0.177 0.000 0.937 173 S CB -0.239 62.949 63.200 -0.020 0.000 0.788 173 S HN 1.003 nan 8.310 nan 0.000 0.511 174 G N 1.509 110.302 108.800 -0.012 0.000 2.189 174 G HA2 -0.332 3.628 3.960 0.000 0.000 0.267 174 G HA3 -0.332 3.628 3.960 0.000 0.000 0.267 174 G C 0.091 175.089 174.900 0.162 0.000 0.975 174 G CA 0.442 45.588 45.100 0.078 0.000 0.644 174 G HN 0.834 nan 8.290 nan 0.000 0.537 175 R N -0.296 120.259 120.500 0.091 0.000 2.474 175 R HA 0.659 4.999 4.340 0.000 0.000 0.295 175 R C -0.815 175.521 176.300 0.059 0.000 0.980 175 R CA -0.534 55.631 56.100 0.108 0.000 0.934 175 R CB 1.471 31.808 30.300 0.063 0.000 1.101 175 R HN 0.112 nan 8.270 nan 0.000 0.469 176 V N 4.957 124.927 119.914 0.093 0.000 2.531 176 V HA 0.220 4.340 4.120 0.000 0.000 0.301 176 V C -0.160 175.998 176.094 0.107 0.000 1.034 176 V CA -0.878 61.431 62.300 0.014 0.000 0.865 176 V CB 1.733 33.449 31.823 -0.178 0.000 0.995 176 V HN 0.667 nan 8.190 nan 0.000 0.424 177 V N 5.928 125.918 119.914 0.128 0.000 2.963 177 V HA 0.137 4.257 4.120 0.000 0.000 0.306 177 V C 1.808 177.965 176.094 0.105 0.000 1.077 177 V CA 0.593 62.967 62.300 0.123 0.000 1.124 177 V CB 1.069 32.979 31.823 0.146 0.000 0.987 177 V HN 0.967 nan 8.190 nan 0.000 0.487 178 R N 3.632 124.165 120.500 0.054 0.000 2.134 178 R HA -0.245 4.095 4.340 0.000 0.000 0.248 178 R C 2.280 178.556 176.300 -0.039 0.000 1.143 178 R CA 2.654 58.764 56.100 0.017 0.000 0.957 178 R CB -0.393 29.907 30.300 0.000 0.000 0.867 178 R HN 0.846 nan 8.270 nan 0.000 0.441 179 R N -0.590 119.843 120.500 -0.112 0.000 2.127 179 R HA -0.154 4.186 4.340 0.000 0.000 0.238 179 R C 1.342 177.368 176.300 -0.457 0.000 1.134 179 R CA 1.883 57.791 56.100 -0.320 0.000 0.975 179 R CB -0.199 29.822 30.300 -0.465 0.000 0.865 179 R HN 0.326 nan 8.270 nan 0.000 0.447 180 F N 0.446 120.413 119.950 0.029 0.000 2.721 180 F HA 0.250 4.777 4.527 0.000 0.000 0.301 180 F C 0.653 176.457 175.800 0.007 0.000 1.096 180 F CA -0.388 57.627 58.000 0.024 0.000 1.308 180 F CB 0.352 39.366 39.000 0.024 0.000 1.086 180 F HN -0.155 nan 8.300 nan 0.000 0.587 181 K N 0.695 121.178 120.400 0.138 0.000 2.412 181 K HA 0.307 4.627 4.320 0.000 0.000 0.284 181 K C 1.189 177.835 176.600 0.076 0.000 1.046 181 K CA 0.914 57.289 56.287 0.147 0.000 0.999 181 K CB 0.250 32.830 32.500 0.133 0.000 0.941 181 K HN 0.337 nan 8.250 nan 0.000 0.474 182 G N 2.411 111.270 108.800 0.099 0.000 2.184 182 G HA2 -0.353 3.607 3.960 0.000 0.000 0.264 182 G HA3 -0.353 3.607 3.960 0.000 0.000 0.264 182 G C 0.788 175.647 174.900 -0.067 0.000 0.975 182 G CA 0.863 45.975 45.100 0.020 0.000 0.642 182 G HN 0.772 nan 8.290 nan 0.000 0.536 183 S N -0.696 114.970 115.700 -0.056 0.000 2.406 183 S HA 0.090 4.560 4.470 0.000 0.000 0.228 183 S C 2.253 176.649 174.600 -0.341 0.000 1.020 183 S CA 1.568 59.602 58.200 -0.278 0.000 0.965 183 S CB -0.240 62.955 63.200 -0.010 0.000 0.798 183 S HN 0.647 nan 8.310 nan 0.000 0.488 184 M N 1.563 121.189 119.600 0.043 0.000 2.117 184 M HA -0.098 4.382 4.480 0.000 0.000 0.262 184 M C 2.422 178.751 176.300 0.049 0.000 1.065 184 M CA 2.029 57.440 55.300 0.185 0.000 1.114 184 M CB -0.277 32.486 32.600 0.272 0.000 1.361 184 M HN 0.511 nan 8.290 nan 0.000 0.408 185 E N 0.121 120.321 120.200 -0.001 0.000 2.110 185 E HA -0.255 4.095 4.350 0.000 0.000 0.193 185 E C 1.651 178.211 176.600 -0.067 0.000 0.988 185 E CA 1.687 58.078 56.400 -0.016 0.000 0.804 185 E CB -0.064 29.627 29.700 -0.015 0.000 0.745 185 E HN 0.644 nan 8.360 nan 0.000 0.458 186 E N -0.238 119.844 120.200 -0.197 0.000 2.038 186 E HA -0.200 4.150 4.350 0.000 0.000 0.195 186 E C 1.840 178.355 176.600 -0.141 0.000 1.000 186 E CA 1.686 57.918 56.400 -0.281 0.000 0.803 186 E CB -0.262 29.097 29.700 -0.568 0.000 0.750 186 E HN 0.475 nan 8.360 nan 0.000 0.448 187 W N 1.081 122.386 121.300 0.009 0.000 2.363 187 W HA -0.176 4.484 4.660 0.000 0.000 0.296 187 W C 2.490 178.978 176.519 -0.052 0.000 1.212 187 W CA 0.221 57.544 57.345 -0.037 0.000 1.260 187 W CB -0.129 29.268 29.460 -0.104 0.000 1.131 187 W HN 0.126 nan 8.180 nan 0.000 0.530 188 Q N 0.386 120.280 119.800 0.158 0.000 2.084 188 Q HA -0.182 4.159 4.340 0.000 0.000 0.202 188 Q C 2.495 178.537 176.000 0.071 0.000 0.978 188 Q CA 1.789 57.642 55.803 0.084 0.000 0.844 188 Q CB -0.597 28.175 28.738 0.056 0.000 0.898 188 Q HN 0.320 nan 8.270 nan 0.000 0.426 189 A N 0.418 123.271 122.820 0.055 0.000 2.015 189 A HA -0.099 4.221 4.320 0.000 0.000 0.219 189 A C 1.845 179.463 177.584 0.057 0.000 1.163 189 A CA 1.038 53.099 52.037 0.040 0.000 0.646 189 A CB -0.310 18.699 19.000 0.015 0.000 0.806 189 A HN 0.299 nan 8.150 nan 0.000 0.448 190 M N -1.290 118.368 119.600 0.096 0.000 2.618 190 M HA 0.163 4.643 4.480 0.000 0.000 0.240 190 M C 1.329 177.683 176.300 0.090 0.000 1.123 190 M CA 0.781 56.147 55.300 0.111 0.000 1.060 190 M CB 0.227 32.943 32.600 0.192 0.000 1.535 190 M HN 0.607 nan 8.290 nan 0.000 0.507 191 G N 0.554 109.401 108.800 0.078 0.000 2.157 191 G HA2 -0.200 3.760 3.960 0.000 0.000 0.248 191 G HA3 -0.200 3.760 3.960 0.000 0.000 0.248 191 G C 0.084 175.005 174.900 0.035 0.000 0.979 191 G CA -0.245 44.890 45.100 0.059 0.000 0.650 191 G HN 0.299 nan 8.290 nan 0.000 0.529 192 V N 1.917 121.849 119.914 0.030 0.000 2.673 192 V HA 0.179 4.299 4.120 0.000 0.000 0.303 192 V C 1.892 177.937 176.094 -0.082 0.000 1.046 192 V CA 1.140 63.411 62.300 -0.049 0.000 1.126 192 V CB 1.193 32.959 31.823 -0.096 0.000 0.934 192 V HN 0.400 nan 8.190 nan 0.000 0.487 193 M N 3.164 122.698 119.600 -0.110 0.000 2.287 193 M HA 0.093 4.573 4.480 0.000 0.000 0.266 193 M C 0.655 176.854 176.300 -0.169 0.000 1.079 193 M CA 1.074 56.295 55.300 -0.131 0.000 1.146 193 M CB -0.009 32.526 32.600 -0.109 0.000 1.374 193 M HN 0.962 nan 8.290 nan 0.000 0.435 194 N N -1.722 116.857 118.700 -0.202 0.000 3.127 194 N HA 0.134 4.874 4.740 0.000 0.000 0.239 194 N C -2.020 173.337 175.510 -0.256 0.000 1.407 194 N CA -0.655 52.281 53.050 -0.189 0.000 0.891 194 N CB 1.089 39.514 38.487 -0.102 0.000 1.447 194 N HN -0.097 nan 8.380 nan 0.000 0.507 195 Y N -0.020 120.226 120.300 -0.090 0.000 2.361 195 Y HA 0.494 5.044 4.550 0.000 0.000 0.332 195 Y C 0.522 176.367 175.900 -0.091 0.000 1.101 195 Y CA 0.025 58.059 58.100 -0.110 0.000 1.137 195 Y CB 1.423 39.801 38.460 -0.136 0.000 1.207 195 Y HN 0.800 nan 8.280 nan 0.000 0.463 196 E N -0.214 120.047 120.200 0.103 0.000 2.408 196 E HA 0.489 4.839 4.350 0.000 0.000 0.266 196 E C -1.111 175.511 176.600 0.037 0.000 1.025 196 E CA -0.752 55.680 56.400 0.054 0.000 0.881 196 E CB 1.042 30.759 29.700 0.029 0.000 1.660 196 E HN 0.461 nan 8.360 nan 0.000 0.458 197 M N -0.407 119.209 119.600 0.027 0.000 2.414 197 M HA 0.348 4.828 4.480 0.000 0.000 0.357 197 M C -0.253 176.052 176.300 0.008 0.000 1.059 197 M CA 0.197 55.507 55.300 0.017 0.000 0.959 197 M CB 0.612 33.228 32.600 0.027 0.000 1.522 197 M HN 0.525 nan 8.290 nan 0.000 0.551 198 E N -0.661 119.541 120.200 0.003 0.000 2.535 198 E HA 0.062 4.412 4.350 0.000 0.000 0.216 198 E C 1.795 178.385 176.600 -0.016 0.000 0.845 198 E CA 0.547 56.944 56.400 -0.005 0.000 1.306 198 E CB 0.399 30.098 29.700 -0.002 0.000 1.291 198 E HN 0.303 nan 8.360 nan 0.000 0.635 199 S N 0.820 116.512 115.700 -0.014 0.000 2.383 199 S HA -0.048 4.422 4.470 0.000 0.000 0.227 199 S C 2.220 176.806 174.600 -0.023 0.000 1.026 199 S CA 0.859 59.046 58.200 -0.021 0.000 0.981 199 S CB -0.240 62.950 63.200 -0.018 0.000 0.818 199 S HN 0.223 nan 8.310 nan 0.000 0.472 200 A N 1.872 124.683 122.820 -0.016 0.000 1.908 200 A HA -0.060 4.260 4.320 0.000 0.000 0.218 200 A C 2.427 180.011 177.584 -0.001 0.000 1.181 200 A CA 2.202 54.238 52.037 -0.001 0.000 0.627 200 A CB -1.680 17.325 19.000 0.008 0.000 0.818 200 A HN 0.570 nan 8.150 nan 0.000 0.445 201 T N -0.073 114.472 114.554 -0.016 0.000 2.701 201 T HA -0.106 4.244 4.350 0.000 0.000 0.263 201 T C 1.871 176.487 174.700 -0.141 0.000 1.040 201 T CA 1.439 63.513 62.100 -0.044 0.000 1.147 201 T CB -0.416 68.436 68.868 -0.026 0.000 0.865 201 T HN 0.335 nan 8.240 nan 0.000 0.426 202 L N 1.134 122.282 121.223 -0.125 0.000 1.989 202 L HA -0.027 4.313 4.340 0.000 0.000 0.211 202 L C 2.166 178.942 176.870 -0.157 0.000 1.071 202 L CA 1.740 56.475 54.840 -0.175 0.000 0.749 202 L CB -0.728 41.263 42.059 -0.114 0.000 0.890 202 L HN 0.252 nan 8.230 nan 0.000 0.431 203 L N -1.488 119.691 121.223 -0.075 0.000 2.093 203 L HA -0.152 4.188 4.340 0.000 0.000 0.208 203 L C 2.319 179.188 176.870 -0.001 0.000 1.085 203 L CA 1.546 56.371 54.840 -0.024 0.000 0.755 203 L CB -1.091 40.972 42.059 0.008 0.000 0.904 203 L HN 0.294 nan 8.230 nan 0.000 0.435 204 T N 0.631 115.182 114.554 -0.005 0.000 2.770 204 T HA -0.183 4.168 4.350 0.000 0.000 0.263 204 T C 1.883 176.511 174.700 -0.119 0.000 1.039 204 T CA 1.758 63.887 62.100 0.049 0.000 1.142 204 T CB -0.218 68.709 68.868 0.099 0.000 0.868 204 T HN 0.424 nan 8.240 nan 0.000 0.435 205 M N 0.283 119.662 119.600 -0.367 0.000 2.213 205 M HA -0.032 4.449 4.480 0.000 0.000 0.263 205 M C 2.207 178.267 176.300 -0.400 0.000 1.062 205 M CA 1.520 56.369 55.300 -0.752 0.000 1.105 205 M CB -1.108 30.594 32.600 -1.496 0.000 1.385 205 M HN 0.183 nan 8.290 nan 0.000 0.417 206 C N 1.279 120.428 119.300 -0.252 0.000 2.500 206 C HA 0.200 4.660 4.460 0.000 0.000 0.279 206 C C 3.274 178.259 174.990 -0.008 0.000 1.288 206 C CA 0.929 59.877 59.018 -0.117 0.000 1.710 206 C CB -1.086 26.613 27.740 -0.069 0.000 2.052 206 C HN 0.759 nan 8.230 nan 0.000 0.488 207 A N 1.025 123.876 122.820 0.052 0.000 2.070 207 A HA -0.129 4.191 4.320 0.000 0.000 0.220 207 A C 2.141 179.831 177.584 0.177 0.000 1.159 207 A CA 2.104 54.242 52.037 0.168 0.000 0.656 207 A CB -0.563 18.608 19.000 0.285 0.000 0.800 207 A HN 0.721 nan 8.150 nan 0.000 0.453 208 S N -0.996 114.700 115.700 -0.006 0.000 2.556 208 S HA 0.056 4.526 4.470 0.000 0.000 0.216 208 S C 1.011 175.568 174.600 -0.071 0.000 0.970 208 S CA 0.376 58.469 58.200 -0.179 0.000 0.912 208 S CB -0.102 62.807 63.200 -0.485 0.000 0.790 208 S HN 0.790 nan 8.310 nan 0.000 0.504 209 Q N -0.218 119.569 119.800 -0.022 0.000 2.063 209 Q HA 0.460 4.800 4.340 0.000 0.000 0.245 209 Q C 0.796 176.816 176.000 0.033 0.000 0.828 209 Q CA -0.031 55.777 55.803 0.007 0.000 1.089 209 Q CB 0.021 28.765 28.738 0.010 0.000 1.232 209 Q HN 0.515 nan 8.270 nan 0.000 0.445 210 G N 1.294 110.123 108.800 0.048 0.000 2.148 210 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 210 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 210 G C -0.077 174.867 174.900 0.073 0.000 0.981 210 G CA 0.491 45.627 45.100 0.060 0.000 0.670 210 G HN 0.379 nan 8.290 nan 0.000 0.528 211 L N -0.096 121.176 121.223 0.082 0.000 2.343 211 L HA 0.626 4.966 4.340 0.000 0.000 0.275 211 L C 1.044 177.993 176.870 0.133 0.000 1.056 211 L CA -1.019 53.900 54.840 0.132 0.000 0.804 211 L CB 1.038 43.213 42.059 0.192 0.000 1.203 211 L HN 0.041 nan 8.230 nan 0.000 0.440 212 R N 1.795 122.386 120.500 0.152 0.000 2.312 212 R HA 0.760 5.100 4.340 0.000 0.000 0.311 212 R C -0.759 175.643 176.300 0.170 0.000 1.004 212 R CA -0.508 55.667 56.100 0.125 0.000 0.902 212 R CB 1.619 31.968 30.300 0.082 0.000 1.073 212 R HN 0.729 nan 8.270 nan 0.000 0.457 213 A N 1.504 124.399 122.820 0.124 0.000 2.475 213 A HA 0.824 5.144 4.320 0.000 0.000 0.301 213 A C -0.743 176.883 177.584 0.070 0.000 1.059 213 A CA -0.644 51.466 52.037 0.122 0.000 0.710 213 A CB 2.224 21.272 19.000 0.080 0.000 1.288 213 A HN 0.768 nan 8.150 nan 0.000 0.408 214 G N -0.234 108.603 108.800 0.062 0.000 2.694 214 G HA2 0.692 4.652 3.960 0.000 0.000 0.290 214 G HA3 0.692 4.652 3.960 0.000 0.000 0.290 214 G C -1.119 173.798 174.900 0.028 0.000 1.386 214 G CA -0.441 44.678 45.100 0.031 0.000 0.872 214 G HN 1.212 nan 8.290 nan 0.000 0.475 215 M N 1.105 120.713 119.600 0.013 0.000 2.371 215 M HA 0.686 5.166 4.480 0.000 0.000 0.287 215 M C -1.990 174.314 176.300 0.006 0.000 1.149 215 M CA -0.819 54.488 55.300 0.012 0.000 0.929 215 M CB 2.346 34.951 32.600 0.008 0.000 1.683 215 M HN 0.682 nan 8.290 nan 0.000 0.470 216 V N 4.006 123.925 119.914 0.008 0.000 2.735 216 V HA 1.034 5.154 4.120 0.000 0.000 0.310 216 V C -1.526 174.574 176.094 0.011 0.000 1.061 216 V CA -0.023 62.282 62.300 0.008 0.000 0.913 216 V CB 1.920 33.747 31.823 0.007 0.000 1.005 216 V HN 1.083 nan 8.190 nan 0.000 0.428 217 A N 3.998 126.826 122.820 0.013 0.000 2.455 217 A HA 0.880 5.200 4.320 0.000 0.000 0.300 217 A C -0.176 177.418 177.584 0.017 0.000 1.040 217 A CA -0.115 51.930 52.037 0.013 0.000 0.697 217 A CB 1.767 20.772 19.000 0.008 0.000 1.265 217 A HN 1.554 nan 8.150 nan 0.000 0.407 218 G N 0.337 109.148 108.800 0.018 0.000 2.356 218 G HA2 0.517 4.477 3.960 0.000 0.000 0.298 218 G HA3 0.517 4.477 3.960 0.000 0.000 0.298 218 G C -0.503 174.402 174.900 0.008 0.000 1.145 218 G CA -0.308 44.803 45.100 0.018 0.000 0.850 218 G HN 0.853 nan 8.290 nan 0.000 0.487 219 V N 3.941 123.856 119.914 0.001 0.000 2.432 219 V HA 0.137 4.258 4.120 0.000 0.000 0.271 219 V C 1.350 177.438 176.094 -0.010 0.000 1.046 219 V CA -0.171 62.123 62.300 -0.010 0.000 0.945 219 V CB 1.005 32.811 31.823 -0.028 0.000 0.992 219 V HN 0.768 nan 8.190 nan 0.000 0.471 220 I N 3.203 123.772 120.570 -0.003 0.000 4.057 220 I HA 0.529 4.699 4.170 0.000 0.000 0.334 220 I C 0.215 176.332 176.117 0.001 0.000 1.308 220 I CA 0.308 61.608 61.300 0.000 0.000 1.125 220 I CB 0.932 38.937 38.000 0.009 0.000 1.034 220 I HN 0.438 nan 8.210 nan 0.000 0.401 221 V N 0.770 120.682 119.914 -0.003 0.000 3.307 221 V HA 0.406 4.526 4.120 0.000 0.000 0.283 221 V C -1.987 174.099 176.094 -0.013 0.000 1.618 221 V CA -0.723 61.575 62.300 -0.002 0.000 1.052 221 V CB 2.339 34.169 31.823 0.012 0.000 1.200 221 V HN 0.408 nan 8.190 nan 0.000 0.468 222 N N 2.011 120.704 118.700 -0.011 0.000 2.410 222 N HA 0.480 5.220 4.740 0.000 0.000 0.287 222 N C 0.532 176.041 175.510 -0.003 0.000 1.044 222 N CA -0.526 52.512 53.050 -0.019 0.000 0.881 222 N CB 2.549 41.017 38.487 -0.032 0.000 1.405 222 N HN 0.648 nan 8.380 nan 0.000 0.490 223 R N 0.428 120.931 120.500 0.005 0.000 2.091 223 R HA -0.033 4.307 4.340 0.000 0.000 0.238 223 R C 0.319 176.633 176.300 0.023 0.000 1.136 223 R CA 1.244 57.357 56.100 0.020 0.000 0.959 223 R CB -0.269 30.061 30.300 0.049 0.000 0.856 223 R HN 0.527 nan 8.270 nan 0.000 0.437 224 T N 1.865 116.429 114.554 0.017 0.000 2.919 224 T HA 0.026 4.376 4.350 0.000 0.000 0.302 224 T C 0.074 174.780 174.700 0.009 0.000 1.031 224 T CA -0.117 61.992 62.100 0.015 0.000 1.127 224 T CB 1.071 69.946 68.868 0.012 0.000 0.952 224 T HN 0.376 nan 8.240 nan 0.000 0.540 225 Q N 0.404 120.212 119.800 0.013 0.000 2.475 225 Q HA -0.273 4.067 4.340 0.000 0.000 0.280 225 Q C -0.041 175.966 176.000 0.011 0.000 1.234 225 Q CA 0.935 56.745 55.803 0.011 0.000 0.873 225 Q CB -2.053 26.689 28.738 0.006 0.000 1.256 225 Q HN 0.813 nan 8.270 nan 0.000 0.475 238 E N 2.396 122.632 120.200 0.061 0.000 2.077 238 E HA -0.162 4.188 4.350 0.000 0.000 0.193 238 E C 2.237 178.870 176.600 0.054 0.000 0.989 238 E CA 1.760 58.186 56.400 0.043 0.000 0.800 238 E CB -0.117 29.595 29.700 0.019 0.000 0.746 238 E HN 0.667 nan 8.360 nan 0.000 0.452 239 S N -0.233 115.511 115.700 0.072 0.000 2.382 239 S HA -0.216 4.254 4.470 0.000 0.000 0.228 239 S C 1.890 176.504 174.600 0.024 0.000 1.027 239 S CA 1.151 59.372 58.200 0.035 0.000 0.991 239 S CB -0.645 62.569 63.200 0.024 0.000 0.823 239 S HN 0.434 nan 8.310 nan 0.000 0.469 240 H N 1.328 120.389 119.070 -0.014 0.000 2.357 240 H HA 0.072 4.628 4.556 0.000 0.000 0.301 240 H C 2.670 177.990 175.328 -0.012 0.000 1.082 240 H CA 1.373 57.414 56.048 -0.012 0.000 1.342 240 H CB -0.382 29.375 29.762 -0.009 0.000 1.389 240 H HN 0.631 nan 8.280 nan 0.000 0.511 241 A N 0.724 123.610 122.820 0.110 0.000 1.898 241 A HA -0.095 4.225 4.320 0.000 0.000 0.216 241 A C 2.758 180.354 177.584 0.019 0.000 1.181 241 A CA 1.234 53.302 52.037 0.052 0.000 0.620 241 A CB -0.766 18.258 19.000 0.040 0.000 0.819 241 A HN 0.178 nan 8.150 nan 0.000 0.442 242 V N 0.257 120.177 119.914 0.009 0.000 2.343 242 V HA -0.294 3.826 4.120 0.000 0.000 0.247 242 V C 2.435 178.512 176.094 -0.028 0.000 1.051 242 V CA 2.414 64.706 62.300 -0.014 0.000 1.036 242 V CB -0.717 31.092 31.823 -0.024 0.000 0.654 242 V HN 0.564 nan 8.190 nan 0.000 0.451 243 K N -0.183 120.190 120.400 -0.044 0.000 2.063 243 K HA -0.130 4.190 4.320 0.000 0.000 0.208 243 K C 2.023 178.597 176.600 -0.044 0.000 1.048 243 K CA 1.625 57.873 56.287 -0.065 0.000 0.928 243 K CB -0.318 32.109 32.500 -0.121 0.000 0.713 243 K HN 0.390 nan 8.250 nan 0.000 0.442 244 I N 0.253 120.807 120.570 -0.026 0.000 2.202 244 I HA -0.258 3.912 4.170 0.000 0.000 0.242 244 I C 2.344 178.451 176.117 -0.018 0.000 1.091 244 I CA 0.858 62.147 61.300 -0.017 0.000 1.368 244 I CB -0.214 37.785 38.000 -0.001 0.000 1.058 244 I HN 0.002 nan 8.210 nan 0.000 0.410 245 V N 0.461 120.368 119.914 -0.013 0.000 2.343 245 V HA -0.216 3.904 4.120 0.000 0.000 0.247 245 V C 2.375 178.460 176.094 -0.016 0.000 1.051 245 V CA 1.777 64.070 62.300 -0.011 0.000 1.036 245 V CB 0.096 31.917 31.823 -0.004 0.000 0.654 245 V HN 0.218 nan 8.190 nan 0.000 0.451 246 V N -0.179 119.722 119.914 -0.022 0.000 2.358 246 V HA -0.160 3.960 4.120 0.000 0.000 0.246 246 V C 2.628 178.708 176.094 -0.025 0.000 1.047 246 V CA 2.058 64.344 62.300 -0.024 0.000 1.035 246 V CB -0.704 31.102 31.823 -0.029 0.000 0.658 246 V HN 0.547 nan 8.190 nan 0.000 0.452 247 E N 0.304 120.487 120.200 -0.028 0.000 2.106 247 E HA -0.147 4.203 4.350 0.000 0.000 0.192 247 E C 2.357 178.941 176.600 -0.027 0.000 0.984 247 E CA 1.395 57.778 56.400 -0.028 0.000 0.806 247 E CB -0.356 29.326 29.700 -0.030 0.000 0.750 247 E HN 0.569 nan 8.360 nan 0.000 0.458 248 A N 1.436 124.240 122.820 -0.027 0.000 1.933 248 A HA -0.075 4.245 4.320 0.000 0.000 0.218 248 A C 2.425 179.993 177.584 -0.027 0.000 1.175 248 A CA 1.834 53.853 52.037 -0.029 0.000 0.628 248 A CB -0.502 18.480 19.000 -0.029 0.000 0.814 248 A HN 0.261 nan 8.150 nan 0.000 0.444 249 A N 0.025 122.831 122.820 -0.024 0.000 1.940 249 A HA -0.202 4.118 4.320 0.000 0.000 0.219 249 A C 2.202 179.771 177.584 -0.024 0.000 1.176 249 A CA 1.589 53.611 52.037 -0.024 0.000 0.631 249 A CB -0.510 18.477 19.000 -0.022 0.000 0.814 249 A HN 0.572 nan 8.150 nan 0.000 0.446 250 R N -0.647 119.840 120.500 -0.022 0.000 2.117 250 R HA -0.145 4.195 4.340 0.000 0.000 0.243 250 R C 2.158 178.447 176.300 -0.020 0.000 1.143 250 R CA 1.753 57.841 56.100 -0.020 0.000 0.968 250 R CB -0.290 29.998 30.300 -0.019 0.000 0.863 250 R HN 0.519 nan 8.270 nan 0.000 0.444 251 R N 0.140 120.626 120.500 -0.023 0.000 2.275 251 R HA 0.059 4.399 4.340 0.000 0.000 0.199 251 R C 1.505 177.792 176.300 -0.021 0.000 0.989 251 R CA 0.551 56.638 56.100 -0.022 0.000 1.016 251 R CB 0.171 30.454 30.300 -0.028 0.000 0.918 251 R HN 0.209 nan 8.270 nan 0.000 0.473 252 L N 0.289 121.498 121.223 -0.023 0.000 2.693 252 L HA 0.226 4.566 4.340 0.000 0.000 0.235 252 L C 0.506 177.363 176.870 -0.022 0.000 1.127 252 L CA -0.208 54.619 54.840 -0.022 0.000 0.914 252 L CB 0.205 42.249 42.059 -0.026 0.000 1.193 252 L HN 0.041 nan 8.230 nan 0.000 0.502 253 L N 0.000 121.210 121.223 -0.022 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 253 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502