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 3cwt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD E 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.154 176.300 -0.243 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.183 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.141 0.000 1.302 2 Y N 0.937 121.271 120.300 0.056 0.000 2.403 2 Y HA 0.763 5.314 4.550 0.001 0.000 0.323 2 Y C 1.142 177.115 175.900 0.121 0.000 1.226 2 Y CA -0.217 57.925 58.100 0.070 0.000 1.235 2 Y CB 1.703 40.200 38.460 0.061 0.000 1.248 2 Y HN 0.618 nan 8.280 nan 0.000 0.489 3 T N 0.503 115.225 114.554 0.280 0.000 2.916 3 T HA 0.720 5.070 4.350 0.001 0.000 0.298 3 T C -1.512 173.281 174.700 0.154 0.000 1.031 3 T CA -0.762 61.476 62.100 0.230 0.000 0.993 3 T CB 1.120 70.141 68.868 0.255 0.000 1.045 3 T HN 0.283 nan 8.240 nan 0.000 0.454 4 L N 2.603 123.897 121.223 0.119 0.000 2.370 4 L HA 0.575 4.916 4.340 0.001 0.000 0.266 4 L C 0.150 177.096 176.870 0.127 0.000 1.002 4 L CA -0.857 54.059 54.840 0.127 0.000 0.818 4 L CB 1.917 44.071 42.059 0.158 0.000 1.325 4 L HN 0.849 nan 8.230 nan 0.000 0.418 5 N N 0.922 119.695 118.700 0.121 0.000 2.482 5 N HA 0.669 5.409 4.740 0.001 0.000 0.279 5 N C -1.581 174.081 175.510 0.252 0.000 1.182 5 N CA -0.437 52.667 53.050 0.089 0.000 0.969 5 N CB 1.584 40.089 38.487 0.030 0.000 1.201 5 N HN 0.591 nan 8.380 nan 0.000 0.523 6 W N 0.113 121.466 121.300 0.087 0.000 3.479 6 W HA 0.287 4.948 4.660 0.001 0.000 0.304 6 W C -1.990 174.578 176.519 0.083 0.000 1.243 6 W CA -0.799 56.611 57.345 0.108 0.000 1.202 6 W CB 0.234 29.792 29.460 0.163 0.000 1.346 6 W HN 0.341 nan 8.180 nan 0.000 0.539 7 Q N 3.715 123.660 119.800 0.243 0.000 2.286 7 Q HA 0.411 4.752 4.340 0.001 0.000 0.257 7 Q C -2.182 173.907 176.000 0.148 0.000 0.941 7 Q CA -1.661 54.186 55.803 0.075 0.000 0.912 7 Q CB 1.222 29.995 28.738 0.058 0.000 1.192 7 Q HN 0.126 nan 8.270 nan 0.000 0.410 8 P HA 0.147 nan 4.420 nan 0.000 0.277 8 P C -2.378 174.907 177.300 -0.025 0.000 1.240 8 P CA -1.154 61.909 63.100 -0.063 0.000 0.798 8 P CB 0.183 31.653 31.700 -0.384 0.000 0.979 9 P HA 0.259 nan 4.420 nan 0.000 0.282 9 P C -1.698 175.656 177.300 0.089 0.000 1.259 9 P CA -0.227 62.904 63.100 0.052 0.000 0.826 9 P CB 0.754 32.453 31.700 -0.000 0.000 1.064 10 Y N 0.551 120.879 120.300 0.047 0.000 2.331 10 Y HA 0.202 4.752 4.550 0.001 0.000 0.326 10 Y C -0.457 175.296 175.900 -0.246 0.000 1.020 10 Y CA -0.925 57.044 58.100 -0.217 0.000 1.136 10 Y CB 1.228 39.433 38.460 -0.424 0.000 1.157 10 Y HN 0.277 nan 8.280 nan 0.000 0.444 11 D N 5.248 125.539 120.400 -0.183 0.000 2.517 11 D HA -0.000 4.640 4.640 0.001 0.000 0.220 11 D C 0.399 176.753 176.300 0.090 0.000 1.158 11 D CA 0.111 54.113 54.000 0.004 0.000 0.992 11 D CB 0.113 40.878 40.800 -0.059 0.000 1.058 11 D HN 0.771 nan 8.370 nan 0.000 0.516 12 W N 1.474 122.942 121.300 0.280 0.000 2.363 12 W HA -0.172 4.489 4.660 0.001 0.000 0.296 12 W C 2.722 179.321 176.519 0.134 0.000 1.212 12 W CA 0.514 57.956 57.345 0.163 0.000 1.260 12 W CB -0.197 29.240 29.460 -0.038 0.000 1.131 12 W HN 0.285 nan 8.180 nan 0.000 0.530 13 S N -0.645 115.252 115.700 0.327 0.000 2.356 13 S HA -0.273 4.197 4.470 0.001 0.000 0.223 13 S C 1.524 176.234 174.600 0.182 0.000 1.032 13 S CA 1.682 60.017 58.200 0.225 0.000 1.005 13 S CB -0.755 62.560 63.200 0.193 0.000 0.867 13 S HN 0.440 nan 8.310 nan 0.000 0.449 14 W N 1.310 122.622 121.300 0.019 0.000 2.358 14 W HA -0.150 4.511 4.660 0.000 0.000 0.303 14 W C 2.199 178.685 176.519 -0.056 0.000 1.208 14 W CA 1.961 59.274 57.345 -0.054 0.000 1.274 14 W CB -0.479 28.894 29.460 -0.145 0.000 1.138 14 W HN 0.376 nan 8.180 nan 0.000 0.515 15 M N 0.266 119.958 119.600 0.153 0.000 2.067 15 M HA -0.166 4.314 4.480 0.001 0.000 0.260 15 M C 1.873 178.168 176.300 -0.007 0.000 1.069 15 M CA 1.865 57.163 55.300 -0.003 0.000 1.117 15 M CB -1.298 31.374 32.600 0.120 0.000 1.334 15 M HN 0.024 nan 8.290 nan 0.000 0.407 16 L N 0.352 121.662 121.223 0.144 0.000 2.043 16 L HA -0.095 4.245 4.340 0.001 0.000 0.212 16 L C 2.562 179.452 176.870 0.033 0.000 1.075 16 L CA 2.246 57.181 54.840 0.159 0.000 0.752 16 L CB -2.253 39.921 42.059 0.192 0.000 0.891 16 L HN 0.545 nan 8.230 nan 0.000 0.432 17 G N -1.709 107.056 108.800 -0.059 0.000 2.418 17 G HA2 -0.351 3.610 3.960 0.001 0.000 0.217 17 G HA3 -0.351 3.610 3.960 0.001 0.000 0.217 17 G C 1.663 176.439 174.900 -0.208 0.000 1.158 17 G CA 0.760 45.784 45.100 -0.127 0.000 0.771 17 G HN 0.375 nan 8.290 nan 0.000 0.545 18 F N 0.776 120.397 119.950 -0.549 0.000 2.134 18 F HA -0.024 4.504 4.527 0.001 0.000 0.299 18 F C 2.253 177.888 175.800 -0.275 0.000 1.097 18 F CA 0.960 58.620 58.000 -0.567 0.000 1.264 18 F CB -0.055 38.346 39.000 -0.998 0.000 1.001 18 F HN 0.003 nan 8.300 nan 0.000 0.479 19 L N 0.363 121.624 121.223 0.063 0.000 2.109 19 L HA -0.019 4.321 4.340 0.001 0.000 0.207 19 L C 2.755 179.638 176.870 0.023 0.000 1.086 19 L CA 1.602 56.488 54.840 0.076 0.000 0.760 19 L CB -2.220 39.914 42.059 0.124 0.000 0.910 19 L HN 0.264 nan 8.230 nan 0.000 0.437 20 A N -0.147 122.675 122.820 0.004 0.000 1.883 20 A HA -0.180 4.141 4.320 0.001 0.000 0.217 20 A C 2.507 180.053 177.584 -0.063 0.000 1.186 20 A CA 1.919 53.951 52.037 -0.009 0.000 0.624 20 A CB -0.799 18.191 19.000 -0.017 0.000 0.822 20 A HN 0.372 nan 8.150 nan 0.000 0.444 21 A N -0.518 122.222 122.820 -0.133 0.000 1.972 21 A HA -0.138 4.182 4.320 0.001 0.000 0.219 21 A C 2.146 179.637 177.584 -0.156 0.000 1.169 21 A CA 1.549 53.492 52.037 -0.158 0.000 0.635 21 A CB -0.338 18.527 19.000 -0.226 0.000 0.810 21 A HN 0.559 nan 8.150 nan 0.000 0.446 22 R N -0.584 119.808 120.500 -0.179 0.000 2.334 22 R HA 0.366 4.706 4.340 0.001 0.000 0.216 22 R C 0.664 176.950 176.300 -0.022 0.000 0.905 22 R CA 0.262 56.288 56.100 -0.122 0.000 1.064 22 R CB -0.010 30.180 30.300 -0.183 0.000 1.046 22 R HN 0.414 nan 8.270 nan 0.000 0.508 23 A N 1.281 124.101 122.820 0.000 0.000 2.561 23 A HA 0.139 4.459 4.320 0.001 0.000 0.234 23 A C 0.216 177.827 177.584 0.045 0.000 1.055 23 A CA 0.165 52.230 52.037 0.047 0.000 0.756 23 A CB 0.345 19.365 19.000 0.035 0.000 0.986 23 A HN 0.045 nan 8.150 nan 0.000 0.505 24 V N 3.339 123.299 119.914 0.078 0.000 2.334 24 V HA 0.275 4.395 4.120 0.001 0.000 0.281 24 V C 0.829 176.969 176.094 0.077 0.000 1.016 24 V CA -0.386 61.966 62.300 0.088 0.000 0.832 24 V CB 1.052 32.964 31.823 0.148 0.000 0.999 24 V HN 1.027 nan 8.190 nan 0.000 0.439 25 S N 4.007 119.734 115.700 0.045 0.000 2.593 25 S HA 0.083 4.554 4.470 0.001 0.000 0.300 25 S C 1.272 175.895 174.600 0.039 0.000 1.267 25 S CA 1.033 59.248 58.200 0.025 0.000 1.065 25 S CB -0.021 63.183 63.200 0.007 0.000 0.807 25 S HN 1.254 nan 8.310 nan 0.000 0.499 26 S N 1.569 117.278 115.700 0.016 0.000 2.261 26 S HA -0.174 4.296 4.470 0.001 0.000 0.247 26 S C 0.926 175.631 174.600 0.175 0.000 1.195 26 S CA 1.113 59.329 58.200 0.028 0.000 1.464 26 S CB -1.561 61.661 63.200 0.036 0.000 1.835 26 S HN 0.641 nan 8.310 nan 0.000 0.598 27 V N 0.880 120.908 119.914 0.190 0.000 2.627 27 V HA 0.206 4.326 4.120 0.001 0.000 0.239 27 V C 0.758 176.993 176.094 0.235 0.000 1.077 27 V CA 1.159 63.607 62.300 0.247 0.000 1.103 27 V CB 0.046 32.009 31.823 0.233 0.000 0.802 27 V HN 0.508 nan 8.190 nan 0.000 0.482 28 E N -0.459 119.830 120.200 0.149 0.000 2.277 28 E HA 0.602 4.952 4.350 0.001 0.000 0.266 28 E C -1.177 175.427 176.600 0.007 0.000 0.901 28 E CA -0.420 55.991 56.400 0.018 0.000 0.782 28 E CB 2.123 31.819 29.700 -0.007 0.000 1.228 28 E HN 0.083 nan 8.360 nan 0.000 0.424 29 T N 1.150 115.639 114.554 -0.108 0.000 2.890 29 T HA 0.376 4.726 4.350 0.001 0.000 0.295 29 T C -0.985 173.562 174.700 -0.256 0.000 0.993 29 T CA -0.600 61.442 62.100 -0.097 0.000 0.979 29 T CB 1.002 69.885 68.868 0.024 0.000 0.967 29 T HN 0.176 nan 8.240 nan 0.000 0.441 30 V N 2.491 122.299 119.914 -0.175 0.000 2.448 30 V HA 0.921 5.042 4.120 0.001 0.000 0.295 30 V C 0.136 176.110 176.094 -0.201 0.000 1.025 30 V CA -0.747 61.462 62.300 -0.151 0.000 0.859 30 V CB 1.289 33.142 31.823 0.051 0.000 0.988 30 V HN 1.069 nan 8.190 nan 0.000 0.431 31 A N 2.874 125.498 122.820 -0.327 0.000 2.437 31 A HA 0.774 5.094 4.320 0.001 0.000 0.288 31 A C 0.290 177.828 177.584 -0.078 0.000 1.201 31 A CA -0.244 51.665 52.037 -0.214 0.000 0.795 31 A CB 1.244 20.060 19.000 -0.307 0.000 1.359 31 A HN 0.863 nan 8.150 nan 0.000 0.435 32 D N -0.788 119.616 120.400 0.007 0.000 2.340 32 D HA 0.013 4.653 4.640 0.001 0.000 0.220 32 D C 1.078 177.422 176.300 0.073 0.000 1.039 32 D CA 1.134 55.167 54.000 0.055 0.000 0.866 32 D CB 0.111 40.948 40.800 0.063 0.000 0.913 32 D HN 0.334 nan 8.370 nan 0.000 0.523 33 S N -1.542 114.216 115.700 0.096 0.000 2.604 33 S HA 0.230 4.700 4.470 0.001 0.000 0.235 33 S C -0.000 174.713 174.600 0.189 0.000 1.043 33 S CA -0.617 57.657 58.200 0.124 0.000 0.997 33 S CB -0.384 62.913 63.200 0.162 0.000 0.956 33 S HN 0.484 nan 8.310 nan 0.000 0.535 34 Y N -1.277 119.030 120.300 0.012 0.000 2.677 34 Y HA 0.729 5.279 4.550 0.001 0.000 0.334 34 Y C -1.836 174.153 175.900 0.147 0.000 1.196 34 Y CA -2.289 55.827 58.100 0.028 0.000 1.059 34 Y CB 0.432 38.901 38.460 0.015 0.000 1.315 34 Y HN 0.066 nan 8.280 nan 0.000 0.455 35 Y N 2.056 122.406 120.300 0.083 0.000 2.391 35 Y HA 0.909 5.460 4.550 0.001 0.000 0.341 35 Y C -1.222 174.802 175.900 0.208 0.000 0.965 35 Y CA -0.687 57.468 58.100 0.092 0.000 1.067 35 Y CB 1.742 40.398 38.460 0.327 0.000 1.199 35 Y HN 1.122 nan 8.280 nan 0.000 0.450 36 A N 6.343 128.876 122.820 -0.478 0.000 2.539 36 A HA 0.978 5.298 4.320 0.001 0.000 0.296 36 A C -1.423 175.869 177.584 -0.487 0.000 1.073 36 A CA -0.924 50.965 52.037 -0.248 0.000 0.700 36 A CB 1.892 20.949 19.000 0.096 0.000 1.296 36 A HN 0.965 nan 8.150 nan 0.000 0.405 37 R N -0.502 119.779 120.500 -0.365 0.000 2.728 37 R HA 0.637 4.978 4.340 0.001 0.000 0.274 37 R C -0.549 175.522 176.300 -0.381 0.000 1.032 37 R CA -0.102 55.817 56.100 -0.303 0.000 0.866 37 R CB 0.669 30.890 30.300 -0.131 0.000 1.263 37 R HN 1.104 nan 8.270 nan 0.000 0.475 38 S N 0.873 116.414 115.700 -0.265 0.000 2.593 38 S HA 0.599 5.069 4.470 0.001 0.000 0.269 38 S C -0.228 174.341 174.600 -0.051 0.000 1.334 38 S CA -0.564 57.518 58.200 -0.196 0.000 1.015 38 S CB 1.022 64.225 63.200 0.005 0.000 0.912 38 S HN 0.521 nan 8.310 nan 0.000 0.541 39 L N 0.655 121.866 121.223 -0.021 0.000 2.513 39 L HA 0.750 5.091 4.340 0.001 0.000 0.261 39 L C -1.021 175.891 176.870 0.071 0.000 0.945 39 L CA -0.314 54.547 54.840 0.035 0.000 0.848 39 L CB 1.739 43.808 42.059 0.016 0.000 1.334 39 L HN 1.128 nan 8.230 nan 0.000 0.407 40 A N 3.884 126.764 122.820 0.100 0.000 2.359 40 A HA 0.817 5.138 4.320 0.001 0.000 0.303 40 A C -1.621 176.035 177.584 0.119 0.000 1.066 40 A CA -0.497 51.610 52.037 0.117 0.000 0.730 40 A CB 1.738 20.815 19.000 0.128 0.000 1.211 40 A HN 0.479 nan 8.150 nan 0.000 0.439 41 V N 3.433 123.431 119.914 0.140 0.000 2.340 41 V HA 0.613 4.734 4.120 0.001 0.000 0.277 41 V C 1.065 177.265 176.094 0.177 0.000 1.017 41 V CA 0.628 63.013 62.300 0.141 0.000 0.820 41 V CB -0.100 31.800 31.823 0.129 0.000 1.028 41 V HN 2.116 nan 8.190 nan 0.000 0.436 42 G N 4.503 113.376 108.800 0.121 0.000 2.950 42 G HA2 -0.241 3.719 3.960 0.001 0.000 0.299 42 G HA3 -0.241 3.719 3.960 0.001 0.000 0.299 42 G C 0.522 175.449 174.900 0.045 0.000 1.310 42 G CA 0.592 45.747 45.100 0.092 0.000 0.994 42 G HN 0.545 nan 8.290 nan 0.000 0.575 43 E N 0.229 120.416 120.200 -0.022 0.000 2.641 43 E HA 0.286 4.636 4.350 0.001 0.000 0.224 43 E C -0.439 176.032 176.600 -0.214 0.000 0.951 43 E CA -0.121 56.203 56.400 -0.126 0.000 1.102 43 E CB 0.549 30.132 29.700 -0.195 0.000 1.091 43 E HN 0.490 nan 8.360 nan 0.000 0.507 44 Y N 1.145 121.471 120.300 0.044 0.000 2.316 44 Y HA 0.362 4.912 4.550 0.001 0.000 0.331 44 Y C 0.753 176.684 175.900 0.052 0.000 1.083 44 Y CA 0.037 58.165 58.100 0.047 0.000 1.206 44 Y CB 0.856 39.340 38.460 0.041 0.000 1.195 44 Y HN -0.328 nan 8.280 nan 0.000 0.497 45 R N 1.654 122.265 120.500 0.184 0.000 2.698 45 R HA 0.809 5.149 4.340 0.001 0.000 0.275 45 R C -0.402 175.976 176.300 0.131 0.000 1.001 45 R CA -0.972 55.209 56.100 0.134 0.000 0.896 45 R CB 2.438 32.800 30.300 0.105 0.000 1.218 45 R HN 0.865 nan 8.270 nan 0.000 0.462 46 G N 0.316 109.160 108.800 0.073 0.000 2.500 46 G HA2 0.440 4.400 3.960 0.001 0.000 0.299 46 G HA3 0.440 4.400 3.960 0.001 0.000 0.299 46 G C -1.854 172.943 174.900 -0.170 0.000 1.242 46 G CA -0.375 44.737 45.100 0.020 0.000 0.859 46 G HN 0.313 nan 8.290 nan 0.000 0.481 47 V N -0.117 119.577 119.914 -0.366 0.000 2.709 47 V HA 0.686 4.807 4.120 0.001 0.000 0.308 47 V C -0.438 175.452 176.094 -0.339 0.000 1.062 47 V CA -0.588 61.376 62.300 -0.559 0.000 0.901 47 V CB 1.790 32.966 31.823 -1.079 0.000 1.003 47 V HN 0.670 nan 8.190 nan 0.000 0.425 48 V N 3.039 122.809 119.914 -0.240 0.000 2.581 48 V HA 0.680 4.800 4.120 0.001 0.000 0.303 48 V C -0.086 175.988 176.094 -0.032 0.000 1.041 48 V CA -0.407 61.851 62.300 -0.070 0.000 0.907 48 V CB 2.281 34.120 31.823 0.027 0.000 0.994 48 V HN 0.927 nan 8.190 nan 0.000 0.442 49 T N 3.271 117.857 114.554 0.054 0.000 2.890 49 T HA 0.679 5.029 4.350 0.001 0.000 0.295 49 T C -0.332 174.473 174.700 0.176 0.000 0.993 49 T CA -0.284 61.889 62.100 0.122 0.000 0.979 49 T CB 1.468 70.370 68.868 0.056 0.000 0.967 49 T HN 0.957 nan 8.240 nan 0.000 0.441 50 A N 4.032 127.008 122.820 0.261 0.000 2.288 50 A HA 0.857 5.177 4.320 0.001 0.000 0.320 50 A C -0.467 177.154 177.584 0.062 0.000 1.217 50 A CA -0.669 51.471 52.037 0.171 0.000 0.840 50 A CB 0.271 19.419 19.000 0.247 0.000 1.179 50 A HN 0.878 nan 8.150 nan 0.000 0.504 51 I N 4.771 125.317 120.570 -0.039 0.000 2.439 51 I HA 0.310 4.480 4.170 0.001 0.000 0.283 51 I C -2.329 173.608 176.117 -0.300 0.000 1.023 51 I CA -2.186 59.055 61.300 -0.099 0.000 1.100 51 I CB 2.574 40.585 38.000 0.019 0.000 1.238 51 I HN 0.464 nan 8.210 nan 0.000 0.445 52 P HA 0.068 nan 4.420 nan 0.000 0.271 52 P C -1.029 176.062 177.300 -0.348 0.000 1.216 52 P CA 0.008 62.592 63.100 -0.860 0.000 0.771 52 P CB 1.195 31.709 31.700 -1.977 0.000 0.864 53 D N 2.387 122.690 120.400 -0.162 0.000 2.462 53 D HA 0.240 4.880 4.640 0.001 0.000 0.249 53 D C 0.954 177.249 176.300 -0.008 0.000 1.117 53 D CA -0.420 53.524 54.000 -0.093 0.000 0.900 53 D CB -0.044 40.634 40.800 -0.203 0.000 1.039 53 D HN 0.009 nan 8.370 nan 0.000 0.516 54 I N 2.406 123.029 120.570 0.089 0.000 2.252 54 I HA -0.084 4.087 4.170 0.001 0.000 0.245 54 I C 2.485 178.674 176.117 0.120 0.000 1.102 54 I CA 0.969 62.396 61.300 0.211 0.000 1.385 54 I CB -0.714 37.408 38.000 0.205 0.000 1.064 54 I HN 0.430 nan 8.210 nan 0.000 0.414 55 A N 0.839 123.674 122.820 0.025 0.000 1.873 55 A HA -0.188 4.132 4.320 0.001 0.000 0.218 55 A C 2.313 179.788 177.584 -0.181 0.000 1.193 55 A CA 1.747 53.759 52.037 -0.043 0.000 0.629 55 A CB -0.474 18.508 19.000 -0.031 0.000 0.826 55 A HN 0.383 nan 8.150 nan 0.000 0.447 56 R N -1.683 118.703 120.500 -0.190 0.000 2.359 56 R HA 0.150 4.491 4.340 0.001 0.000 0.231 56 R C -0.580 175.476 176.300 -0.406 0.000 0.913 56 R CA 0.372 56.291 56.100 -0.303 0.000 1.075 56 R CB -0.313 29.887 30.300 -0.166 0.000 1.087 56 R HN 0.836 nan 8.270 nan 0.000 0.515 57 H N -0.165 118.592 119.070 -0.522 0.000 2.770 57 H HA -0.141 4.415 4.556 0.001 0.000 0.309 57 H C -0.497 174.012 175.328 -1.366 0.000 1.206 57 H CA 0.472 55.837 56.048 -1.138 0.000 1.147 57 H CB -1.157 28.144 29.762 -0.767 0.000 1.422 57 H HN 0.080 nan 8.280 nan 0.000 0.420 58 T N 0.829 114.891 114.554 -0.820 0.000 2.907 58 T HA 0.535 4.885 4.350 0.001 0.000 0.292 58 T C -0.602 174.062 174.700 -0.060 0.000 1.043 58 T CA -0.790 61.070 62.100 -0.399 0.000 1.003 58 T CB 2.336 70.993 68.868 -0.353 0.000 1.084 58 T HN 0.167 nan 8.240 nan 0.000 0.483 59 L N 2.828 124.073 121.223 0.036 0.000 2.325 59 L HA 0.500 4.840 4.340 0.001 0.000 0.281 59 L C -1.058 175.721 176.870 -0.152 0.000 1.004 59 L CA -0.313 54.488 54.840 -0.064 0.000 0.823 59 L CB 0.707 42.797 42.059 0.051 0.000 1.236 59 L HN 0.719 nan 8.230 nan 0.000 0.415 60 H N 5.364 124.435 119.070 0.001 0.000 2.552 60 H HA 0.548 5.105 4.556 0.001 0.000 0.311 60 H C -0.803 174.551 175.328 0.043 0.000 1.071 60 H CA -0.478 55.583 56.048 0.022 0.000 1.307 60 H CB 1.123 30.877 29.762 -0.015 0.000 1.416 60 H HN 0.461 nan 8.280 nan 0.000 0.464 61 I N 3.048 123.753 120.570 0.225 0.000 2.404 61 I HA 0.157 4.327 4.170 0.001 0.000 0.293 61 I C -0.125 176.126 176.117 0.222 0.000 0.992 61 I CA -0.366 61.059 61.300 0.209 0.000 1.149 61 I CB 1.486 39.617 38.000 0.218 0.000 1.315 61 I HN 0.591 nan 8.210 nan 0.000 0.446 62 N N 6.141 124.934 118.700 0.155 0.000 2.321 62 N HA 0.671 5.411 4.740 0.001 0.000 0.299 62 N C -1.767 173.812 175.510 0.115 0.000 1.048 62 N CA -0.502 52.619 53.050 0.119 0.000 0.836 62 N CB 1.168 39.681 38.487 0.044 0.000 1.269 62 N HN 0.298 nan 8.380 nan 0.000 0.486 63 L N 2.024 123.335 121.223 0.145 0.000 2.362 63 L HA 0.511 4.851 4.340 0.001 0.000 0.271 63 L C 0.613 177.535 176.870 0.088 0.000 1.002 63 L CA -0.727 54.176 54.840 0.105 0.000 0.818 63 L CB 1.180 43.335 42.059 0.160 0.000 1.298 63 L HN 0.808 nan 8.230 nan 0.000 0.420 64 S N 1.135 116.864 115.700 0.048 0.000 2.617 64 S HA 0.332 4.803 4.470 0.001 0.000 0.255 64 S C 1.297 175.988 174.600 0.152 0.000 1.318 64 S CA 0.132 58.415 58.200 0.140 0.000 0.978 64 S CB 0.760 64.078 63.200 0.198 0.000 0.961 64 S HN 0.709 nan 8.310 nan 0.000 0.582 65 A N 0.666 123.592 122.820 0.176 0.000 1.930 65 A HA 0.190 4.511 4.320 0.001 0.000 0.217 65 A C 2.102 179.772 177.584 0.143 0.000 1.175 65 A CA 1.311 53.430 52.037 0.137 0.000 0.627 65 A CB -1.655 17.415 19.000 0.116 0.000 0.815 65 A HN 1.144 nan 8.150 nan 0.000 0.443 66 G N -1.542 107.362 108.800 0.173 0.000 2.776 66 G HA2 0.173 4.134 3.960 0.001 0.000 0.209 66 G HA3 0.173 4.134 3.960 0.001 0.000 0.209 66 G C 0.964 175.993 174.900 0.216 0.000 1.145 66 G CA 0.605 45.823 45.100 0.197 0.000 0.791 66 G HN 0.349 nan 8.290 nan 0.000 0.530 67 L N -0.724 120.585 121.223 0.143 0.000 2.701 67 L HA 0.403 4.743 4.340 0.001 0.000 0.238 67 L C 2.156 179.036 176.870 0.017 0.000 1.106 67 L CA 0.290 55.187 54.840 0.094 0.000 0.898 67 L CB 0.527 42.628 42.059 0.070 0.000 1.188 67 L HN 0.032 nan 8.230 nan 0.000 0.508 68 E N 0.447 120.677 120.200 0.050 0.000 2.130 68 E HA -0.196 4.155 4.350 0.001 0.000 0.196 68 E C -0.679 175.886 176.600 -0.058 0.000 0.998 68 E CA 1.745 58.171 56.400 0.044 0.000 0.806 68 E CB -0.889 28.861 29.700 0.083 0.000 0.738 68 E HN 0.291 nan 8.360 nan 0.000 0.459 69 P HA -0.125 nan 4.420 nan 0.000 0.218 69 P C 0.334 177.405 177.300 -0.382 0.000 1.148 69 P CA 1.335 64.236 63.100 -0.333 0.000 0.822 69 P CB 0.145 31.458 31.700 -0.645 0.000 0.784 70 V N -5.152 114.532 119.914 -0.383 0.000 2.843 70 V HA 0.588 4.708 4.120 0.001 0.000 0.366 70 V C 1.487 177.488 176.094 -0.156 0.000 1.283 70 V CA -0.033 62.115 62.300 -0.253 0.000 1.303 70 V CB -0.598 31.088 31.823 -0.228 0.000 1.418 70 V HN -0.065 nan 8.190 nan 0.000 0.598 71 A N 1.539 124.263 122.820 -0.160 0.000 1.892 71 A HA -0.056 4.264 4.320 0.001 0.000 0.218 71 A C 2.436 179.848 177.584 -0.287 0.000 1.188 71 A CA 2.544 54.441 52.037 -0.232 0.000 0.631 71 A CB -0.689 18.142 19.000 -0.281 0.000 0.822 71 A HN 1.142 nan 8.150 nan 0.000 0.447 72 A N -0.553 122.138 122.820 -0.216 0.000 1.877 72 A HA -0.202 4.118 4.320 0.001 0.000 0.216 72 A C 2.019 179.539 177.584 -0.107 0.000 1.186 72 A CA 1.990 53.928 52.037 -0.164 0.000 0.620 72 A CB -0.600 18.339 19.000 -0.102 0.000 0.822 72 A HN 0.660 nan 8.150 nan 0.000 0.443 73 E N -0.830 119.321 120.200 -0.081 0.000 2.110 73 E HA -0.188 4.163 4.350 0.001 0.000 0.193 73 E C 1.888 178.467 176.600 -0.035 0.000 0.988 73 E CA 1.458 57.832 56.400 -0.042 0.000 0.804 73 E CB -0.322 29.364 29.700 -0.024 0.000 0.745 73 E HN 0.624 nan 8.360 nan 0.000 0.458 74 C N 0.189 119.457 119.300 -0.055 0.000 2.425 74 C HA -0.065 4.395 4.460 0.001 0.000 0.277 74 C C 2.456 177.433 174.990 -0.021 0.000 1.280 74 C CA 0.402 59.402 59.018 -0.030 0.000 1.744 74 C CB -0.885 26.831 27.740 -0.039 0.000 1.989 74 C HN 0.480 nan 8.230 nan 0.000 0.491 75 L N 0.865 122.049 121.223 -0.066 0.000 2.093 75 L HA -0.098 4.243 4.340 0.001 0.000 0.208 75 L C 2.883 179.762 176.870 0.014 0.000 1.085 75 L CA 1.489 56.311 54.840 -0.031 0.000 0.755 75 L CB -0.800 41.204 42.059 -0.093 0.000 0.904 75 L HN 0.308 nan 8.230 nan 0.000 0.435 76 A N 0.291 123.109 122.820 -0.003 0.000 1.902 76 A HA -0.211 4.109 4.320 0.001 0.000 0.217 76 A C 2.329 179.923 177.584 0.017 0.000 1.181 76 A CA 1.603 53.647 52.037 0.012 0.000 0.623 76 A CB -0.327 18.673 19.000 0.001 0.000 0.818 76 A HN 0.285 nan 8.150 nan 0.000 0.443 77 K N -1.048 119.358 120.400 0.010 0.000 2.063 77 K HA -0.115 4.206 4.320 0.001 0.000 0.208 77 K C 2.063 178.662 176.600 -0.001 0.000 1.048 77 K CA 1.614 57.902 56.287 0.001 0.000 0.928 77 K CB -0.233 32.271 32.500 0.008 0.000 0.713 77 K HN 0.358 nan 8.250 nan 0.000 0.442 78 M N 0.514 120.144 119.600 0.051 0.000 2.200 78 M HA -0.096 4.384 4.480 0.001 0.000 0.265 78 M C 2.407 178.807 176.300 0.168 0.000 1.066 78 M CA 1.576 56.949 55.300 0.121 0.000 1.127 78 M CB -0.991 31.743 32.600 0.222 0.000 1.379 78 M HN 0.148 nan 8.290 nan 0.000 0.420 79 S N -0.063 115.719 115.700 0.136 0.000 2.447 79 S HA -0.065 4.405 4.470 0.001 0.000 0.233 79 S C 2.001 176.655 174.600 0.089 0.000 1.006 79 S CA 0.680 58.970 58.200 0.151 0.000 0.957 79 S CB -0.313 62.957 63.200 0.117 0.000 0.773 79 S HN 0.466 nan 8.310 nan 0.000 0.507 80 R N 0.096 120.607 120.500 0.019 0.000 2.127 80 R HA 0.246 4.587 4.340 0.001 0.000 0.217 80 R C 2.366 178.596 176.300 -0.117 0.000 1.074 80 R CA 0.718 56.797 56.100 -0.034 0.000 0.991 80 R CB -0.417 29.857 30.300 -0.044 0.000 0.895 80 R HN 0.345 nan 8.270 nan 0.000 0.450 81 L N 0.283 121.387 121.223 -0.199 0.000 2.056 81 L HA -0.086 4.255 4.340 0.001 0.000 0.207 81 L C 0.988 177.548 176.870 -0.517 0.000 1.078 81 L CA 2.007 56.587 54.840 -0.435 0.000 0.749 81 L CB -0.257 41.415 42.059 -0.647 0.000 0.901 81 L HN 0.105 nan 8.230 nan 0.000 0.433 82 F N 0.311 120.222 119.950 -0.066 0.000 2.693 82 F HA 0.145 4.673 4.527 0.001 0.000 0.303 82 F C 0.778 176.566 175.800 -0.020 0.000 1.097 82 F CA -0.207 57.766 58.000 -0.045 0.000 1.330 82 F CB -0.472 38.544 39.000 0.027 0.000 1.067 82 F HN 0.152 nan 8.300 nan 0.000 0.565 83 D N 0.624 121.074 120.400 0.083 0.000 2.708 83 D HA -0.224 4.417 4.640 0.001 0.000 0.236 83 D C 1.108 177.485 176.300 0.128 0.000 1.146 83 D CA 0.373 54.406 54.000 0.054 0.000 0.662 83 D CB -1.099 39.684 40.800 -0.030 0.000 1.059 83 D HN 0.322 nan 8.370 nan 0.000 0.428 84 L N -0.402 120.939 121.223 0.197 0.000 2.187 84 L HA -0.244 4.096 4.340 0.001 0.000 0.213 84 L C 2.638 179.628 176.870 0.199 0.000 1.100 84 L CA 1.688 56.683 54.840 0.257 0.000 0.765 84 L CB -0.522 41.697 42.059 0.268 0.000 0.904 84 L HN 0.349 nan 8.230 nan 0.000 0.437 85 Q N -0.154 119.724 119.800 0.130 0.000 2.291 85 Q HA -0.116 4.225 4.340 0.001 0.000 0.205 85 Q C 1.271 177.308 176.000 0.062 0.000 0.970 85 Q CA 0.713 56.572 55.803 0.095 0.000 0.876 85 Q CB -1.197 27.588 28.738 0.078 0.000 0.935 85 Q HN 0.391 nan 8.270 nan 0.000 0.455 86 C N 2.606 121.928 119.300 0.037 0.000 2.538 86 C HA 0.121 4.581 4.460 0.001 0.000 0.408 86 C C 0.152 175.088 174.990 -0.090 0.000 1.421 86 C CA -0.103 58.875 59.018 -0.067 0.000 1.642 86 C CB -0.992 26.665 27.740 -0.137 0.000 2.553 86 C HN 0.615 nan 8.230 nan 0.000 0.604 87 N N 7.227 125.823 118.700 -0.173 0.000 2.816 87 N HA 0.298 5.038 4.740 0.001 0.000 0.236 87 N C -1.211 174.139 175.510 -0.267 0.000 1.076 87 N CA -2.050 50.909 53.050 -0.151 0.000 0.902 87 N CB 1.185 39.608 38.487 -0.107 0.000 1.149 87 N HN 0.501 nan 8.380 nan 0.000 0.506 88 P HA -0.237 nan 4.420 nan 0.000 0.217 88 P C 1.162 178.301 177.300 -0.267 0.000 1.148 88 P CA 1.129 64.035 63.100 -0.324 0.000 0.828 88 P CB 0.468 32.018 31.700 -0.249 0.000 0.783 89 Q N -0.143 119.549 119.800 -0.180 0.000 2.135 89 Q HA -0.157 4.183 4.340 0.001 0.000 0.204 89 Q C 2.179 178.094 176.000 -0.142 0.000 0.981 89 Q CA 1.341 57.065 55.803 -0.131 0.000 0.856 89 Q CB -0.414 28.275 28.738 -0.082 0.000 0.902 89 Q HN 0.245 nan 8.270 nan 0.000 0.425 90 I N -0.419 120.041 120.570 -0.183 0.000 2.333 90 I HA -0.201 3.970 4.170 0.001 0.000 0.246 90 I C 2.171 178.125 176.117 -0.272 0.000 1.106 90 I CA 0.427 61.634 61.300 -0.154 0.000 1.411 90 I CB 0.025 37.958 38.000 -0.111 0.000 1.082 90 I HN 0.074 nan 8.210 nan 0.000 0.420 91 V N 1.331 120.896 119.914 -0.582 0.000 2.261 91 V HA -0.266 3.854 4.120 0.001 0.000 0.246 91 V C 2.083 177.942 176.094 -0.393 0.000 1.047 91 V CA 1.907 63.715 62.300 -0.820 0.000 1.015 91 V CB -0.847 30.308 31.823 -1.113 0.000 0.642 91 V HN 0.456 nan 8.190 nan 0.000 0.446 92 N N 0.951 119.458 118.700 -0.322 0.000 2.244 92 N HA -0.098 4.642 4.740 0.001 0.000 0.183 92 N C 1.892 177.335 175.510 -0.112 0.000 1.016 92 N CA 1.525 54.447 53.050 -0.212 0.000 0.866 92 N CB -0.552 37.817 38.487 -0.197 0.000 0.980 92 N HN 0.545 nan 8.380 nan 0.000 0.430 93 G N 0.314 109.061 108.800 -0.089 0.000 2.470 93 G HA2 -0.076 3.885 3.960 0.001 0.000 0.220 93 G HA3 -0.076 3.885 3.960 0.001 0.000 0.220 93 G C 1.537 176.454 174.900 0.028 0.000 1.121 93 G CA 0.989 46.074 45.100 -0.025 0.000 0.766 93 G HN 0.448 nan 8.290 nan 0.000 0.553 94 A N 0.123 122.979 122.820 0.059 0.000 1.924 94 A HA 0.387 4.707 4.320 0.001 0.000 0.211 94 A C 2.217 179.904 177.584 0.172 0.000 1.198 94 A CA 0.273 52.410 52.037 0.167 0.000 0.657 94 A CB -0.147 19.078 19.000 0.374 0.000 0.852 94 A HN 0.260 nan 8.150 nan 0.000 0.454 95 L N -0.617 120.669 121.223 0.105 0.000 2.376 95 L HA 0.112 4.453 4.340 0.001 0.000 0.219 95 L C 1.882 178.793 176.870 0.067 0.000 1.133 95 L CA 0.483 55.376 54.840 0.088 0.000 0.816 95 L CB -0.929 41.053 42.059 -0.128 0.000 0.933 95 L HN 0.653 nan 8.230 nan 0.000 0.449 96 G N 1.743 110.558 108.800 0.025 0.000 2.583 96 G HA2 -0.444 3.516 3.960 0.001 0.000 0.292 96 G HA3 -0.444 3.516 3.960 0.001 0.000 0.292 96 G C 0.845 175.742 174.900 -0.005 0.000 1.203 96 G CA 0.686 45.802 45.100 0.026 0.000 0.987 96 G HN 0.511 nan 8.290 nan 0.000 0.554 97 R N 0.498 121.021 120.500 0.039 0.000 2.237 97 R HA 0.244 4.584 4.340 0.001 0.000 0.219 97 R C 2.563 178.873 176.300 0.016 0.000 1.080 97 R CA 1.788 57.906 56.100 0.029 0.000 0.995 97 R CB -0.282 30.055 30.300 0.062 0.000 0.875 97 R HN 0.644 nan 8.270 nan 0.000 0.462 98 L N 0.864 122.096 121.223 0.014 0.000 2.079 98 L HA 0.029 4.369 4.340 0.001 0.000 0.210 98 L C 1.936 178.600 176.870 -0.344 0.000 1.081 98 L CA 2.268 57.063 54.840 -0.075 0.000 0.752 98 L CB -0.554 41.387 42.059 -0.197 0.000 0.896 98 L HN 0.376 nan 8.230 nan 0.000 0.433 99 G N -2.405 106.105 108.800 -0.484 0.000 3.126 99 G HA2 0.212 4.172 3.960 0.001 0.000 0.224 99 G HA3 0.212 4.172 3.960 0.001 0.000 0.224 99 G C 1.434 176.174 174.900 -0.268 0.000 1.142 99 G CA 0.366 45.023 45.100 -0.739 0.000 0.759 99 G HN 0.527 nan 8.290 nan 0.000 0.550 100 A N 0.968 123.701 122.820 -0.145 0.000 2.024 100 A HA 0.249 4.569 4.320 0.001 0.000 0.220 100 A C 2.603 180.167 177.584 -0.034 0.000 1.164 100 A CA 2.110 54.106 52.037 -0.069 0.000 0.643 100 A CB -0.301 18.680 19.000 -0.032 0.000 0.806 100 A HN 0.627 nan 8.150 nan 0.000 0.451 101 A N -0.792 122.022 122.820 -0.010 0.000 1.975 101 A HA 0.109 4.429 4.320 0.001 0.000 0.215 101 A C 1.558 179.145 177.584 0.006 0.000 1.170 101 A CA 0.493 52.539 52.037 0.016 0.000 0.656 101 A CB 0.028 19.056 19.000 0.047 0.000 0.821 101 A HN 0.430 nan 8.150 nan 0.000 0.449 102 R N -0.143 120.361 120.500 0.007 0.000 2.835 102 R HA 0.181 4.522 4.340 0.001 0.000 0.290 102 R C -2.144 174.119 176.300 -0.062 0.000 1.410 102 R CA -1.419 54.642 56.100 -0.064 0.000 1.590 102 R CB 0.666 30.859 30.300 -0.179 0.000 1.288 102 R HN 0.316 nan 8.270 nan 0.000 0.637 103 P HA -0.167 nan 4.420 nan 0.000 0.218 103 P C 0.977 178.169 177.300 -0.180 0.000 1.146 103 P CA 1.364 64.399 63.100 -0.108 0.000 0.813 103 P CB 0.319 31.965 31.700 -0.089 0.000 0.778 104 G N -0.321 108.356 108.800 -0.205 0.000 3.233 104 G HA2 0.145 4.105 3.960 0.001 0.000 0.227 104 G HA3 0.145 4.105 3.960 0.001 0.000 0.227 104 G C 0.424 175.018 174.900 -0.509 0.000 1.175 104 G CA -0.376 44.548 45.100 -0.294 0.000 0.781 104 G HN 0.274 nan 8.290 nan 0.000 0.542 105 L N 0.867 121.753 121.223 -0.562 0.000 2.483 105 L HA 0.434 4.774 4.340 0.001 0.000 0.276 105 L C -0.157 176.297 176.870 -0.694 0.000 1.213 105 L CA -0.304 54.022 54.840 -0.857 0.000 0.843 105 L CB 0.584 41.953 42.059 -1.150 0.000 1.107 105 L HN 0.007 nan 8.230 nan 0.000 0.487 106 R N 3.595 123.701 120.500 -0.657 0.000 2.836 106 R HA 0.447 4.787 4.340 0.001 0.000 0.269 106 R C -1.458 174.706 176.300 -0.227 0.000 1.010 106 R CA -1.039 54.825 56.100 -0.392 0.000 0.930 106 R CB 1.466 31.392 30.300 -0.623 0.000 1.218 106 R HN 0.535 nan 8.270 nan 0.000 0.473 107 L N 3.551 124.678 121.223 -0.160 0.000 2.283 107 L HA 0.393 4.733 4.340 0.001 0.000 0.287 107 L C -2.264 174.440 176.870 -0.276 0.000 1.073 107 L CA -1.573 53.097 54.840 -0.282 0.000 0.822 107 L CB 0.678 42.484 42.059 -0.423 0.000 1.186 107 L HN 0.301 nan 8.230 nan 0.000 0.436 108 P HA 0.227 nan 4.420 nan 0.000 0.270 108 P C 0.087 177.191 177.300 -0.326 0.000 1.242 108 P CA -0.016 62.839 63.100 -0.408 0.000 0.768 108 P CB 0.879 32.128 31.700 -0.752 0.000 0.820 109 G N 2.487 111.105 108.800 -0.303 0.000 2.783 109 G HA2 0.470 4.430 3.960 0.001 0.000 0.182 109 G HA3 0.470 4.430 3.960 0.001 0.000 0.182 109 G C -0.309 174.428 174.900 -0.272 0.000 1.516 109 G CA -0.129 44.806 45.100 -0.274 0.000 1.079 109 G HN 0.658 nan 8.290 nan 0.000 0.573 110 C N -3.803 115.348 119.300 -0.248 0.000 3.323 110 C HA 0.697 5.158 4.460 0.001 0.000 0.324 110 C C 0.917 175.799 174.990 -0.181 0.000 1.428 110 C CA -0.239 58.646 59.018 -0.222 0.000 1.368 110 C CB 1.182 28.788 27.740 -0.224 0.000 1.731 110 C HN 0.686 nan 8.230 nan 0.000 0.455 111 V N 0.553 120.380 119.914 -0.145 0.000 3.644 111 V HA 0.284 4.404 4.120 0.001 0.000 0.267 111 V C -0.104 175.961 176.094 -0.048 0.000 1.277 111 V CA 1.894 64.142 62.300 -0.087 0.000 1.096 111 V CB -0.452 31.340 31.823 -0.050 0.000 0.828 111 V HN 1.021 nan 8.190 nan 0.000 0.446 112 D N -1.864 118.497 120.400 -0.064 0.000 2.871 112 D HA 0.486 5.126 4.640 0.001 0.000 0.209 112 D C 0.631 176.934 176.300 0.005 0.000 1.292 112 D CA 0.322 54.324 54.000 0.003 0.000 0.869 112 D CB 1.663 42.487 40.800 0.039 0.000 1.663 112 D HN 0.029 nan 8.370 nan 0.000 0.557 113 A N 3.168 126.039 122.820 0.085 0.000 1.908 113 A HA -0.107 4.213 4.320 0.001 0.000 0.218 113 A C 1.901 179.646 177.584 0.268 0.000 1.181 113 A CA 1.406 53.527 52.037 0.140 0.000 0.627 113 A CB -0.826 18.338 19.000 0.273 0.000 0.818 113 A HN 0.650 nan 8.150 nan 0.000 0.445 114 F N 0.932 120.967 119.950 0.141 0.000 2.095 114 F HA -0.193 4.334 4.527 0.001 0.000 0.298 114 F C 2.184 178.029 175.800 0.075 0.000 1.104 114 F CA 2.235 60.312 58.000 0.128 0.000 1.232 114 F CB -0.547 38.524 39.000 0.119 0.000 0.987 114 F HN 0.473 nan 8.300 nan 0.000 0.475 115 E N -0.297 119.735 120.200 -0.279 0.000 2.058 115 E HA -0.357 3.994 4.350 0.001 0.000 0.194 115 E C 2.247 178.550 176.600 -0.495 0.000 0.997 115 E CA 1.562 57.549 56.400 -0.689 0.000 0.801 115 E CB -0.379 28.752 29.700 -0.949 0.000 0.746 115 E HN 0.461 nan 8.360 nan 0.000 0.450 116 Q N 0.164 119.799 119.800 -0.274 0.000 2.170 116 Q HA -0.087 4.254 4.340 0.001 0.000 0.203 116 Q C 1.910 177.902 176.000 -0.014 0.000 0.976 116 Q CA 1.946 57.652 55.803 -0.162 0.000 0.858 116 Q CB -0.780 27.839 28.738 -0.198 0.000 0.907 116 Q HN 0.384 nan 8.270 nan 0.000 0.433 117 G N -0.767 108.063 108.800 0.050 0.000 2.402 117 G HA2 -0.178 3.782 3.960 0.001 0.000 0.216 117 G HA3 -0.178 3.782 3.960 0.001 0.000 0.216 117 G C 1.445 176.282 174.900 -0.105 0.000 1.162 117 G CA 0.878 45.959 45.100 -0.031 0.000 0.777 117 G HN 0.304 nan 8.290 nan 0.000 0.539 118 V N 0.793 120.580 119.914 -0.212 0.000 2.343 118 V HA -0.174 3.947 4.120 0.001 0.000 0.247 118 V C 2.950 179.059 176.094 0.026 0.000 1.051 118 V CA 1.945 64.180 62.300 -0.109 0.000 1.036 118 V CB -0.442 31.328 31.823 -0.088 0.000 0.654 118 V HN 0.329 nan 8.190 nan 0.000 0.451 119 R N 0.060 120.576 120.500 0.027 0.000 2.096 119 R HA -0.121 4.219 4.340 0.001 0.000 0.235 119 R C 2.411 178.815 176.300 0.174 0.000 1.127 119 R CA 1.425 57.583 56.100 0.095 0.000 0.968 119 R CB -0.583 29.749 30.300 0.053 0.000 0.861 119 R HN 0.547 nan 8.270 nan 0.000 0.440 120 A N 1.444 124.376 122.820 0.187 0.000 1.877 120 A HA -0.129 4.191 4.320 0.001 0.000 0.216 120 A C 2.170 179.925 177.584 0.286 0.000 1.186 120 A CA 1.153 53.385 52.037 0.325 0.000 0.620 120 A CB -0.427 18.722 19.000 0.247 0.000 0.822 120 A HN 0.150 nan 8.150 nan 0.000 0.443 121 I N -0.829 119.837 120.570 0.161 0.000 2.163 121 I HA -0.204 3.966 4.170 0.001 0.000 0.240 121 I C 1.943 178.130 176.117 0.116 0.000 1.081 121 I CA 0.866 62.245 61.300 0.132 0.000 1.353 121 I CB -0.316 37.728 38.000 0.074 0.000 1.054 121 I HN 0.185 nan 8.210 nan 0.000 0.407 122 L N 0.831 122.112 121.223 0.097 0.000 2.549 122 L HA -0.066 4.275 4.340 0.001 0.000 0.230 122 L C 2.150 179.062 176.870 0.070 0.000 1.162 122 L CA 1.364 56.248 54.840 0.073 0.000 0.834 122 L CB -1.300 40.804 42.059 0.074 0.000 0.947 122 L HN 0.211 nan 8.230 nan 0.000 0.452 123 G N -2.135 106.736 108.800 0.118 0.000 3.088 123 G HA2 0.011 3.971 3.960 0.001 0.000 0.217 123 G HA3 0.011 3.971 3.960 0.001 0.000 0.217 123 G C 0.656 175.560 174.900 0.006 0.000 1.159 123 G CA -0.340 44.813 45.100 0.090 0.000 0.760 123 G HN 0.308 nan 8.290 nan 0.000 0.550 124 Q N -0.296 119.514 119.800 0.016 0.000 2.361 124 Q HA 0.329 4.669 4.340 0.001 0.000 0.276 124 Q C 0.965 176.848 176.000 -0.195 0.000 1.022 124 Q CA -0.280 55.447 55.803 -0.127 0.000 0.898 124 Q CB 1.218 29.944 28.738 -0.020 0.000 1.246 124 Q HN 0.092 nan 8.270 nan 0.000 0.410 125 L N 1.587 122.619 121.223 -0.319 0.000 5.147 125 L HA -0.347 3.993 4.340 0.001 0.000 0.401 125 L C 0.433 177.154 176.870 -0.248 0.000 0.896 125 L CA 2.287 56.957 54.840 -0.284 0.000 2.095 125 L CB -1.874 40.067 42.059 -0.196 0.000 1.071 125 L HN 0.613 nan 8.230 nan 0.000 0.628 126 V N -1.593 118.213 119.914 -0.179 0.000 3.489 126 V HA 0.602 4.722 4.120 0.001 0.000 0.297 126 V C 1.048 177.051 176.094 -0.152 0.000 1.071 126 V CA -0.049 62.164 62.300 -0.144 0.000 1.074 126 V CB 0.981 32.748 31.823 -0.093 0.000 1.188 126 V HN 0.839 nan 8.190 nan 0.000 0.458 127 S N -0.336 115.291 115.700 -0.121 0.000 2.652 127 S HA 0.371 4.841 4.470 0.001 0.000 0.270 127 S C 0.813 175.351 174.600 -0.104 0.000 1.243 127 S CA -0.009 58.121 58.200 -0.117 0.000 0.999 127 S CB 1.309 64.452 63.200 -0.096 0.000 0.973 127 S HN 0.826 nan 8.310 nan 0.000 0.544 128 V N 1.868 121.711 119.914 -0.119 0.000 2.295 128 V HA -0.149 3.972 4.120 0.001 0.000 0.246 128 V C 3.014 179.053 176.094 -0.092 0.000 1.049 128 V CA 2.430 64.657 62.300 -0.121 0.000 1.024 128 V CB -1.721 30.000 31.823 -0.170 0.000 0.648 128 V HN 1.022 nan 8.190 nan 0.000 0.447 129 A N -0.919 121.850 122.820 -0.085 0.000 1.972 129 A HA -0.216 4.105 4.320 0.001 0.000 0.219 129 A C 2.205 179.762 177.584 -0.046 0.000 1.169 129 A CA 2.127 54.126 52.037 -0.063 0.000 0.635 129 A CB -0.451 18.515 19.000 -0.058 0.000 0.810 129 A HN 0.528 nan 8.150 nan 0.000 0.446 130 M N -0.723 118.847 119.600 -0.049 0.000 2.098 130 M HA -0.058 4.423 4.480 0.001 0.000 0.262 130 M C 2.588 178.874 176.300 -0.024 0.000 1.072 130 M CA 1.347 56.625 55.300 -0.037 0.000 1.133 130 M CB -0.422 32.150 32.600 -0.047 0.000 1.344 130 M HN 0.421 nan 8.290 nan 0.000 0.414 131 A N 0.616 123.420 122.820 -0.027 0.000 1.917 131 A HA -0.178 4.142 4.320 0.001 0.000 0.219 131 A C 2.351 179.944 177.584 0.016 0.000 1.182 131 A CA 2.247 54.283 52.037 -0.002 0.000 0.633 131 A CB -1.100 17.901 19.000 0.001 0.000 0.819 131 A HN 0.533 nan 8.150 nan 0.000 0.448 132 A N -0.966 121.855 122.820 0.001 0.000 1.969 132 A HA -0.097 4.224 4.320 0.001 0.000 0.218 132 A C 2.081 179.676 177.584 0.019 0.000 1.169 132 A CA 2.154 54.200 52.037 0.014 0.000 0.635 132 A CB -0.326 18.668 19.000 -0.009 0.000 0.810 132 A HN 0.452 nan 8.150 nan 0.000 0.445 133 K N -0.506 119.897 120.400 0.005 0.000 2.103 133 K HA 0.034 4.354 4.320 0.001 0.000 0.204 133 K C 1.859 178.467 176.600 0.014 0.000 1.052 133 K CA 0.735 57.025 56.287 0.005 0.000 0.945 133 K CB -0.252 32.245 32.500 -0.006 0.000 0.722 133 K HN 0.370 nan 8.250 nan 0.000 0.443 134 L N 0.894 122.126 121.223 0.015 0.000 2.005 134 L HA -0.145 4.196 4.340 0.001 0.000 0.207 134 L C 1.413 178.305 176.870 0.037 0.000 1.072 134 L CA 2.225 57.078 54.840 0.022 0.000 0.744 134 L CB -1.371 40.699 42.059 0.019 0.000 0.895 134 L HN 0.241 nan 8.230 nan 0.000 0.433 135 T N 0.887 115.473 114.554 0.054 0.000 2.849 135 T HA -0.136 4.215 4.350 0.001 0.000 0.270 135 T C 1.915 176.652 174.700 0.062 0.000 1.066 135 T CA 1.293 63.442 62.100 0.082 0.000 1.130 135 T CB -0.357 68.599 68.868 0.147 0.000 0.864 135 T HN 0.550 nan 8.240 nan 0.000 0.481 136 A N 1.667 124.519 122.820 0.054 0.000 1.968 136 A HA -0.024 4.296 4.320 0.001 0.000 0.217 136 A C 2.389 179.987 177.584 0.023 0.000 1.169 136 A CA 0.788 52.851 52.037 0.043 0.000 0.638 136 A CB -0.309 18.713 19.000 0.036 0.000 0.812 136 A HN 0.377 nan 8.150 nan 0.000 0.446 137 R N -0.613 119.901 120.500 0.023 0.000 2.115 137 R HA -0.031 4.309 4.340 0.001 0.000 0.226 137 R C 1.945 178.265 176.300 0.035 0.000 1.100 137 R CA 1.283 57.395 56.100 0.020 0.000 0.980 137 R CB -0.500 29.813 30.300 0.021 0.000 0.875 137 R HN 0.402 nan 8.270 nan 0.000 0.445 138 V N 1.198 121.137 119.914 0.041 0.000 2.323 138 V HA -0.187 3.933 4.120 0.001 0.000 0.244 138 V C 2.514 178.628 176.094 0.034 0.000 1.041 138 V CA 1.912 64.260 62.300 0.079 0.000 1.025 138 V CB -0.641 31.184 31.823 0.003 0.000 0.656 138 V HN 0.347 nan 8.190 nan 0.000 0.451 139 A N -0.020 122.748 122.820 -0.088 0.000 1.940 139 A HA -0.320 4.001 4.320 0.001 0.000 0.219 139 A C 2.172 179.744 177.584 -0.020 0.000 1.176 139 A CA 2.318 54.277 52.037 -0.130 0.000 0.631 139 A CB -0.577 18.370 19.000 -0.089 0.000 0.814 139 A HN 0.610 nan 8.150 nan 0.000 0.446 140 Q N -0.371 119.428 119.800 -0.002 0.000 2.061 140 Q HA -0.145 4.195 4.340 0.001 0.000 0.204 140 Q C 1.905 177.884 176.000 -0.035 0.000 0.984 140 Q CA 1.922 57.721 55.803 -0.006 0.000 0.846 140 Q CB -0.469 28.264 28.738 -0.008 0.000 0.902 140 Q HN 0.458 nan 8.270 nan 0.000 0.421 141 L N -0.699 120.493 121.223 -0.052 0.000 2.072 141 L HA -0.072 4.269 4.340 0.001 0.000 0.205 141 L C 1.109 177.787 176.870 -0.321 0.000 1.079 141 L CA 1.922 56.636 54.840 -0.211 0.000 0.752 141 L CB -0.528 41.355 42.059 -0.293 0.000 0.906 141 L HN 0.435 nan 8.230 nan 0.000 0.436 142 Y N -0.885 119.383 120.300 -0.053 0.000 2.481 142 Y HA 0.344 4.895 4.550 0.001 0.000 0.247 142 Y C 1.448 177.321 175.900 -0.045 0.000 1.151 142 Y CA -0.132 57.941 58.100 -0.044 0.000 1.238 142 Y CB 0.076 38.507 38.460 -0.048 0.000 1.179 142 Y HN 0.105 nan 8.280 nan 0.000 0.524 143 G N 1.087 109.930 108.800 0.072 0.000 2.476 143 G HA2 0.305 4.265 3.960 0.001 0.000 0.269 143 G HA3 0.305 4.265 3.960 0.001 0.000 0.269 143 G C -0.784 174.153 174.900 0.061 0.000 1.195 143 G CA -0.433 44.698 45.100 0.051 0.000 0.843 143 G HN 0.273 nan 8.290 nan 0.000 0.545 144 E N 0.687 120.932 120.200 0.077 0.000 2.227 144 E HA 0.371 4.722 4.350 0.001 0.000 0.282 144 E C 0.232 176.883 176.600 0.086 0.000 1.015 144 E CA -0.692 55.752 56.400 0.072 0.000 0.823 144 E CB 0.829 30.573 29.700 0.074 0.000 1.081 144 E HN 0.442 nan 8.360 nan 0.000 0.396 145 R N 3.568 124.115 120.500 0.079 0.000 2.500 145 R HA 0.385 4.726 4.340 0.001 0.000 0.277 145 R C -0.289 176.081 176.300 0.117 0.000 1.026 145 R CA -0.855 55.306 56.100 0.102 0.000 1.058 145 R CB 0.687 31.035 30.300 0.081 0.000 1.078 145 R HN 0.553 nan 8.270 nan 0.000 0.509 146 L N 2.566 123.887 121.223 0.164 0.000 2.281 146 L HA 0.101 4.441 4.340 0.001 0.000 0.285 146 L C 0.874 177.843 176.870 0.165 0.000 1.074 146 L CA -0.358 54.597 54.840 0.192 0.000 0.817 146 L CB 0.956 43.190 42.059 0.291 0.000 1.168 146 L HN 0.572 nan 8.230 nan 0.000 0.434 147 D N 1.640 122.108 120.400 0.114 0.000 2.144 147 D HA -0.180 4.461 4.640 0.001 0.000 0.199 147 D C 1.354 177.669 176.300 0.026 0.000 0.984 147 D CA 1.502 55.540 54.000 0.062 0.000 0.834 147 D CB 0.137 40.963 40.800 0.043 0.000 0.955 147 D HN 0.670 nan 8.370 nan 0.000 0.465 148 D N -0.314 120.109 120.400 0.039 0.000 2.317 148 D HA -0.140 4.500 4.640 0.001 0.000 0.211 148 D C 0.232 176.242 176.300 -0.482 0.000 0.966 148 D CA 0.304 54.208 54.000 -0.160 0.000 0.876 148 D CB -0.350 40.417 40.800 -0.055 0.000 0.927 148 D HN 0.208 nan 8.370 nan 0.000 0.519 149 F N -0.236 119.774 119.950 0.101 0.000 2.872 149 F HA 0.318 4.846 4.527 0.001 0.000 0.365 149 F C -1.954 173.932 175.800 0.144 0.000 1.296 149 F CA -2.041 56.049 58.000 0.150 0.000 1.199 149 F CB 2.160 41.302 39.000 0.236 0.000 1.687 149 F HN -0.268 nan 8.300 nan 0.000 0.604 150 P HA -0.209 nan 4.420 nan 0.000 0.216 150 P C 1.015 178.380 177.300 0.108 0.000 1.150 150 P CA 1.586 64.755 63.100 0.115 0.000 0.843 150 P CB 0.227 31.957 31.700 0.050 0.000 0.787 151 E N -2.488 117.764 120.200 0.087 0.000 2.333 151 E HA -0.139 4.211 4.350 0.001 0.000 0.198 151 E C 0.213 176.737 176.600 -0.127 0.000 1.007 151 E CA 0.933 57.307 56.400 -0.043 0.000 0.845 151 E CB -0.830 28.800 29.700 -0.116 0.000 0.766 151 E HN 0.388 nan 8.360 nan 0.000 0.507 152 Y N -0.526 119.846 120.300 0.119 0.000 2.568 152 Y HA 0.586 5.136 4.550 0.001 0.000 0.327 152 Y C -0.136 175.815 175.900 0.085 0.000 1.163 152 Y CA -1.396 56.759 58.100 0.091 0.000 1.219 152 Y CB 1.376 39.885 38.460 0.081 0.000 1.308 152 Y HN -0.119 nan 8.280 nan 0.000 0.503 153 I N 0.682 121.435 120.570 0.305 0.000 2.680 153 I HA 0.385 4.555 4.170 0.001 0.000 0.291 153 I C -1.347 174.878 176.117 0.180 0.000 1.244 153 I CA -0.436 60.977 61.300 0.189 0.000 1.042 153 I CB 0.841 38.916 38.000 0.125 0.000 1.277 153 I HN 0.589 nan 8.210 nan 0.000 0.423 154 C N 5.926 125.318 119.300 0.152 0.000 2.652 154 C HA 0.251 4.711 4.460 0.001 0.000 0.412 154 C C 0.343 175.447 174.990 0.191 0.000 1.294 154 C CA -0.216 58.902 59.018 0.166 0.000 2.127 154 C CB -0.029 27.797 27.740 0.144 0.000 2.691 154 C HN 0.603 nan 8.230 nan 0.000 0.615 155 F N 3.588 123.602 119.950 0.106 0.000 2.506 155 F HA 0.276 4.804 4.527 0.000 0.000 0.351 155 F C -1.670 174.218 175.800 0.145 0.000 1.136 155 F CA -1.306 56.764 58.000 0.116 0.000 1.298 155 F CB 0.238 39.300 39.000 0.103 0.000 1.145 155 F HN 0.447 nan 8.300 nan 0.000 0.593 156 P HA 0.020 nan 4.420 nan 0.000 0.264 156 P C -0.804 176.682 177.300 0.309 0.000 1.183 156 P CA 0.113 63.209 63.100 -0.008 0.000 0.763 156 P CB 0.323 31.900 31.700 -0.206 0.000 0.807 157 T N 0.934 115.621 114.554 0.221 0.000 2.874 157 T HA 0.297 4.647 4.350 0.001 0.000 0.281 157 T C -1.955 172.783 174.700 0.063 0.000 0.994 157 T CA -1.868 60.337 62.100 0.176 0.000 1.015 157 T CB 0.697 69.611 68.868 0.078 0.000 1.028 157 T HN 0.123 nan 8.240 nan 0.000 0.523 158 P HA -0.104 nan 4.420 nan 0.000 0.219 158 P C 1.897 179.062 177.300 -0.226 0.000 1.150 158 P CA 0.825 63.553 63.100 -0.619 0.000 0.814 158 P CB 0.034 31.179 31.700 -0.924 0.000 0.787 159 Q N -0.404 119.317 119.800 -0.132 0.000 2.119 159 Q HA -0.143 4.197 4.340 0.001 0.000 0.201 159 Q C 2.115 178.106 176.000 -0.015 0.000 0.972 159 Q CA 1.288 57.052 55.803 -0.064 0.000 0.847 159 Q CB -0.846 27.868 28.738 -0.039 0.000 0.903 159 Q HN 0.133 nan 8.270 nan 0.000 0.433 160 R N 1.286 121.796 120.500 0.018 0.000 2.066 160 R HA 0.051 4.391 4.340 0.001 0.000 0.232 160 R C 2.370 178.685 176.300 0.025 0.000 1.131 160 R CA 1.122 57.267 56.100 0.075 0.000 0.955 160 R CB -0.542 29.836 30.300 0.129 0.000 0.851 160 R HN 0.314 nan 8.270 nan 0.000 0.432 161 L N -0.197 120.996 121.223 -0.050 0.000 2.291 161 L HA 0.056 4.397 4.340 0.001 0.000 0.214 161 L C 2.274 179.100 176.870 -0.073 0.000 1.120 161 L CA 0.896 55.635 54.840 -0.167 0.000 0.799 161 L CB -0.402 41.632 42.059 -0.041 0.000 0.925 161 L HN 0.280 nan 8.230 nan 0.000 0.446 162 A N 0.032 122.832 122.820 -0.034 0.000 1.968 162 A HA 0.023 4.343 4.320 0.001 0.000 0.217 162 A C 2.188 179.765 177.584 -0.012 0.000 1.169 162 A CA 1.410 53.429 52.037 -0.029 0.000 0.638 162 A CB -0.349 18.617 19.000 -0.056 0.000 0.812 162 A HN 0.339 nan 8.150 nan 0.000 0.446 163 A N -0.859 121.965 122.820 0.006 0.000 2.379 163 A HA 0.660 4.980 4.320 0.001 0.000 0.236 163 A C 1.026 178.649 177.584 0.065 0.000 1.272 163 A CA 0.473 52.528 52.037 0.029 0.000 0.886 163 A CB -0.766 18.254 19.000 0.033 0.000 0.962 163 A HN 0.805 nan 8.150 nan 0.000 0.504 164 A N 0.280 123.136 122.820 0.060 0.000 2.425 164 A HA 0.411 4.732 4.320 0.001 0.000 0.249 164 A C -0.075 177.571 177.584 0.103 0.000 1.084 164 A CA -0.280 51.837 52.037 0.133 0.000 0.781 164 A CB 0.112 19.087 19.000 -0.042 0.000 1.019 164 A HN 0.303 nan 8.150 nan 0.000 0.490 165 D N 2.567 123.052 120.400 0.142 0.000 2.371 165 D HA 0.211 4.851 4.640 0.001 0.000 0.256 165 D C -1.546 174.807 176.300 0.087 0.000 1.193 165 D CA -1.706 52.349 54.000 0.092 0.000 0.881 165 D CB 1.115 41.964 40.800 0.081 0.000 1.143 165 D HN 0.128 nan 8.370 nan 0.000 0.473 166 P HA -0.190 nan 4.420 nan 0.000 0.213 166 P C 1.191 178.521 177.300 0.050 0.000 1.176 166 P CA 1.421 64.549 63.100 0.046 0.000 0.919 166 P CB 0.276 31.995 31.700 0.032 0.000 0.791 167 Q N -0.852 118.973 119.800 0.042 0.000 2.152 167 Q HA -0.161 4.179 4.340 0.001 0.000 0.206 167 Q C 2.182 178.210 176.000 0.047 0.000 0.985 167 Q CA 2.061 57.886 55.803 0.036 0.000 0.863 167 Q CB -1.355 27.399 28.738 0.027 0.000 0.904 167 Q HN 0.177 nan 8.270 nan 0.000 0.422 168 A N -0.255 122.605 122.820 0.066 0.000 1.902 168 A HA -0.168 4.152 4.320 0.001 0.000 0.217 168 A C 2.027 179.679 177.584 0.114 0.000 1.181 168 A CA 1.280 53.366 52.037 0.082 0.000 0.623 168 A CB -0.674 18.390 19.000 0.107 0.000 0.818 168 A HN 0.395 nan 8.150 nan 0.000 0.443 169 L N -0.686 120.617 121.223 0.133 0.000 2.056 169 L HA -0.187 4.153 4.340 0.001 0.000 0.207 169 L C 2.659 179.572 176.870 0.071 0.000 1.078 169 L CA 1.904 56.817 54.840 0.121 0.000 0.749 169 L CB -0.397 41.702 42.059 0.067 0.000 0.901 169 L HN 0.514 nan 8.230 nan 0.000 0.433 170 K N 0.723 121.153 120.400 0.051 0.000 2.009 170 K HA -0.222 4.098 4.320 0.001 0.000 0.210 170 K C 2.038 178.655 176.600 0.029 0.000 1.049 170 K CA 1.570 57.876 56.287 0.032 0.000 0.929 170 K CB -0.221 32.294 32.500 0.025 0.000 0.714 170 K HN 0.240 nan 8.250 nan 0.000 0.440 171 A N 1.337 124.174 122.820 0.030 0.000 2.148 171 A HA -0.138 4.183 4.320 0.001 0.000 0.222 171 A C 1.901 179.497 177.584 0.020 0.000 1.161 171 A CA 1.128 53.178 52.037 0.021 0.000 0.662 171 A CB -0.459 18.552 19.000 0.018 0.000 0.799 171 A HN 0.353 nan 8.150 nan 0.000 0.466 172 L N -1.877 119.366 121.223 0.032 0.000 2.418 172 L HA 0.124 4.465 4.340 0.001 0.000 0.218 172 L C 1.397 178.279 176.870 0.019 0.000 1.125 172 L CA 1.605 56.464 54.840 0.030 0.000 0.835 172 L CB -1.215 40.876 42.059 0.053 0.000 0.953 172 L HN 0.703 nan 8.230 nan 0.000 0.454 173 G N 1.077 109.886 108.800 0.016 0.000 2.565 173 G HA2 -0.067 3.893 3.960 0.001 0.000 0.156 173 G HA3 -0.067 3.893 3.960 0.001 0.000 0.156 173 G C -0.256 174.646 174.900 0.004 0.000 1.074 173 G CA 0.078 45.181 45.100 0.006 0.000 0.804 173 G HN 0.248 nan 8.290 nan 0.000 0.496 174 M N -2.173 117.431 119.600 0.006 0.000 2.534 174 M HA 0.713 5.193 4.480 0.001 0.000 0.280 174 M C -3.193 173.109 176.300 0.004 0.000 1.217 174 M CA -1.991 53.311 55.300 0.004 0.000 0.893 174 M CB 1.142 33.749 32.600 0.012 0.000 1.730 174 M HN -0.075 nan 8.290 nan 0.000 0.483 175 P HA 0.074 nan 4.420 nan 0.000 0.271 175 P C 0.414 177.717 177.300 0.006 0.000 1.238 175 P CA -0.504 62.596 63.100 -0.001 0.000 0.794 175 P CB 0.514 32.210 31.700 -0.006 0.000 0.959 176 L N 1.035 122.262 121.223 0.006 0.000 2.093 176 L HA -0.130 4.211 4.340 0.001 0.000 0.208 176 L C 1.861 178.738 176.870 0.012 0.000 1.085 176 L CA 1.863 56.710 54.840 0.011 0.000 0.755 176 L CB -0.699 41.366 42.059 0.009 0.000 0.904 176 L HN 0.149 nan 8.230 nan 0.000 0.435 177 K N -0.367 120.038 120.400 0.008 0.000 2.103 177 K HA -0.221 4.100 4.320 0.001 0.000 0.207 177 K C 2.299 178.909 176.600 0.016 0.000 1.048 177 K CA 1.381 57.673 56.287 0.008 0.000 0.930 177 K CB -0.295 32.208 32.500 0.004 0.000 0.716 177 K HN 0.234 nan 8.250 nan 0.000 0.444 178 R N 0.899 121.409 120.500 0.017 0.000 2.062 178 R HA -0.019 4.322 4.340 0.001 0.000 0.231 178 R C 2.255 178.572 176.300 0.028 0.000 1.136 178 R CA 1.547 57.661 56.100 0.024 0.000 0.948 178 R CB -0.673 29.638 30.300 0.019 0.000 0.845 178 R HN 0.223 nan 8.270 nan 0.000 0.430 179 A N 0.430 123.264 122.820 0.024 0.000 1.908 179 A HA -0.226 4.094 4.320 0.001 0.000 0.218 179 A C 2.019 179.620 177.584 0.028 0.000 1.181 179 A CA 1.874 53.924 52.037 0.023 0.000 0.627 179 A CB -0.563 18.453 19.000 0.026 0.000 0.818 179 A HN 0.490 nan 8.150 nan 0.000 0.445 180 E N -0.598 119.621 120.200 0.031 0.000 2.110 180 E HA -0.091 4.259 4.350 0.001 0.000 0.193 180 E C 2.323 178.960 176.600 0.061 0.000 0.988 180 E CA 0.839 57.262 56.400 0.038 0.000 0.804 180 E CB -0.239 29.475 29.700 0.024 0.000 0.745 180 E HN 0.632 nan 8.360 nan 0.000 0.458 181 A N 1.051 123.905 122.820 0.056 0.000 1.877 181 A HA -0.184 4.137 4.320 0.001 0.000 0.216 181 A C 2.157 179.814 177.584 0.121 0.000 1.186 181 A CA 1.067 53.154 52.037 0.084 0.000 0.620 181 A CB -0.707 18.333 19.000 0.067 0.000 0.822 181 A HN 0.169 nan 8.150 nan 0.000 0.443 182 L N -0.583 120.689 121.223 0.083 0.000 2.042 182 L HA -0.230 4.110 4.340 0.001 0.000 0.210 182 L C 2.552 179.490 176.870 0.115 0.000 1.076 182 L CA 1.538 56.428 54.840 0.083 0.000 0.749 182 L CB -0.619 41.455 42.059 0.025 0.000 0.893 182 L HN 0.403 nan 8.230 nan 0.000 0.432 183 I N -0.973 119.645 120.570 0.079 0.000 2.226 183 I HA -0.338 3.832 4.170 0.001 0.000 0.245 183 I C 2.599 178.761 176.117 0.075 0.000 1.100 183 I CA 1.479 62.815 61.300 0.061 0.000 1.374 183 I CB -0.402 37.621 38.000 0.038 0.000 1.057 183 I HN 0.324 nan 8.210 nan 0.000 0.413 184 H N 0.857 119.932 119.070 0.010 0.000 2.357 184 H HA -0.157 4.399 4.556 0.000 0.000 0.301 184 H C 2.149 177.481 175.328 0.007 0.000 1.082 184 H CA 1.436 57.462 56.048 -0.037 0.000 1.342 184 H CB 0.015 29.728 29.762 -0.081 0.000 1.389 184 H HN 0.106 nan 8.280 nan 0.000 0.511 185 L N 0.405 121.763 121.223 0.226 0.000 2.127 185 L HA -0.114 4.226 4.340 0.001 0.000 0.211 185 L C 2.239 179.288 176.870 0.297 0.000 1.089 185 L CA 1.872 56.896 54.840 0.307 0.000 0.757 185 L CB -1.475 40.767 42.059 0.305 0.000 0.899 185 L HN 0.538 nan 8.230 nan 0.000 0.434 186 A N -0.351 122.619 122.820 0.251 0.000 1.897 186 A HA -0.199 4.121 4.320 0.001 0.000 0.215 186 A C 1.992 179.506 177.584 -0.117 0.000 1.181 186 A CA 1.466 53.543 52.037 0.067 0.000 0.620 186 A CB -0.632 18.415 19.000 0.078 0.000 0.821 186 A HN 0.592 nan 8.150 nan 0.000 0.443 187 N N 0.287 118.915 118.700 -0.121 0.000 2.069 187 N HA -0.151 4.590 4.740 0.001 0.000 0.191 187 N C 2.018 177.418 175.510 -0.183 0.000 1.031 187 N CA 1.071 54.018 53.050 -0.172 0.000 0.852 187 N CB -0.253 38.099 38.487 -0.226 0.000 1.018 187 N HN 0.491 nan 8.380 nan 0.000 0.423 188 A N 1.303 123.986 122.820 -0.229 0.000 1.908 188 A HA -0.093 4.228 4.320 0.001 0.000 0.218 188 A C 2.338 179.925 177.584 0.006 0.000 1.181 188 A CA 1.853 53.817 52.037 -0.122 0.000 0.627 188 A CB -0.842 18.142 19.000 -0.026 0.000 0.818 188 A HN 0.377 nan 8.150 nan 0.000 0.445 189 A N -0.514 122.308 122.820 0.004 0.000 1.930 189 A HA 0.016 4.337 4.320 0.001 0.000 0.217 189 A C 2.142 179.668 177.584 -0.097 0.000 1.175 189 A CA 1.344 53.364 52.037 -0.029 0.000 0.627 189 A CB -0.562 18.332 19.000 -0.175 0.000 0.815 189 A HN 0.468 nan 8.150 nan 0.000 0.443 190 L N -0.203 120.934 121.223 -0.145 0.000 2.127 190 L HA -0.191 4.150 4.340 0.001 0.000 0.211 190 L C 2.153 178.983 176.870 -0.066 0.000 1.089 190 L CA 1.802 56.571 54.840 -0.118 0.000 0.757 190 L CB -0.361 41.627 42.059 -0.119 0.000 0.899 190 L HN 0.741 nan 8.230 nan 0.000 0.434 191 E N -0.776 119.393 120.200 -0.052 0.000 2.499 191 E HA 0.190 4.541 4.350 0.001 0.000 0.199 191 E C 1.006 177.606 176.600 0.000 0.000 1.016 191 E CA 0.400 56.783 56.400 -0.028 0.000 0.933 191 E CB 0.420 30.098 29.700 -0.036 0.000 1.050 191 E HN 0.233 nan 8.360 nan 0.000 0.462 192 G N 1.050 109.859 108.800 0.014 0.000 2.198 192 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 192 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 192 G C 0.736 175.680 174.900 0.073 0.000 1.025 192 G CA 0.789 45.915 45.100 0.043 0.000 0.769 192 G HN 0.373 nan 8.290 nan 0.000 0.507 193 T N -0.987 113.624 114.554 0.095 0.000 3.065 193 T HA 0.337 4.687 4.350 0.001 0.000 0.252 193 T C 0.841 175.689 174.700 0.246 0.000 1.099 193 T CA 0.654 62.845 62.100 0.152 0.000 1.063 193 T CB -0.087 68.861 68.868 0.134 0.000 0.948 193 T HN 0.473 nan 8.240 nan 0.000 0.506 194 L N 3.481 124.847 121.223 0.238 0.000 2.262 194 L HA 0.496 4.836 4.340 0.001 0.000 0.288 194 L C -2.613 174.437 176.870 0.299 0.000 1.035 194 L CA -2.354 52.652 54.840 0.276 0.000 0.820 194 L CB 1.030 43.256 42.059 0.279 0.000 1.204 194 L HN -0.182 nan 8.230 nan 0.000 0.424 195 P HA 0.083 nan 4.420 nan 0.000 0.262 195 P C 0.278 177.852 177.300 0.457 0.000 1.199 195 P CA 0.151 63.417 63.100 0.277 0.000 0.763 195 P CB 0.449 32.198 31.700 0.081 0.000 0.790 196 M N 0.812 120.563 119.600 0.252 0.000 2.502 196 M HA 0.086 4.566 4.480 0.001 0.000 0.243 196 M C 0.799 177.207 176.300 0.180 0.000 1.130 196 M CA 0.803 56.259 55.300 0.259 0.000 1.055 196 M CB -0.469 32.231 32.600 0.167 0.000 1.457 196 M HN 0.284 nan 8.290 nan 0.000 0.488 197 T N -0.155 114.414 114.554 0.025 0.000 2.883 197 T HA 0.494 4.844 4.350 0.001 0.000 0.301 197 T C -0.793 173.643 174.700 -0.439 0.000 1.158 197 T CA -0.665 61.384 62.100 -0.085 0.000 1.007 197 T CB 1.839 70.665 68.868 -0.069 0.000 1.186 197 T HN 0.139 nan 8.240 nan 0.000 0.499 198 I N 5.537 125.876 120.570 -0.385 0.000 2.741 198 I HA 0.213 4.383 4.170 0.001 0.000 0.288 198 I C -1.661 174.136 176.117 -0.533 0.000 1.192 198 I CA -1.201 59.753 61.300 -0.576 0.000 1.426 198 I CB 0.830 38.715 38.000 -0.191 0.000 1.367 198 I HN 0.503 nan 8.210 nan 0.000 0.563 199 P HA 0.186 nan 4.420 nan 0.000 0.278 199 P C 0.424 177.558 177.300 -0.276 0.000 1.258 199 P CA -0.447 62.383 63.100 -0.451 0.000 0.811 199 P CB 1.094 32.478 31.700 -0.527 0.000 1.063 200 G N 0.450 109.142 108.800 -0.180 0.000 2.422 200 G HA2 -0.168 3.792 3.960 0.001 0.000 0.218 200 G HA3 -0.168 3.792 3.960 0.001 0.000 0.218 200 G C 0.427 175.267 174.900 -0.100 0.000 1.146 200 G CA 0.636 45.665 45.100 -0.118 0.000 0.769 200 G HN 0.561 nan 8.290 nan 0.000 0.547 201 D N 0.233 120.571 120.400 -0.103 0.000 2.485 201 D HA 0.346 4.987 4.640 0.001 0.000 0.256 201 D C 1.612 177.877 176.300 -0.059 0.000 1.141 201 D CA -0.505 53.456 54.000 -0.065 0.000 0.942 201 D CB 1.059 41.833 40.800 -0.043 0.000 1.003 201 D HN -0.055 nan 8.370 nan 0.000 0.507 202 V N 3.071 122.958 119.914 -0.045 0.000 2.324 202 V HA -0.250 3.870 4.120 0.001 0.000 0.250 202 V C 2.249 178.407 176.094 0.107 0.000 1.060 202 V CA 1.579 63.898 62.300 0.032 0.000 1.042 202 V CB -0.223 31.644 31.823 0.074 0.000 0.650 202 V HN 0.490 nan 8.190 nan 0.000 0.450 203 E N -0.345 119.890 120.200 0.059 0.000 2.023 203 E HA -0.248 4.102 4.350 0.001 0.000 0.196 203 E C 2.266 178.905 176.600 0.065 0.000 1.003 203 E CA 1.221 57.657 56.400 0.059 0.000 0.809 203 E CB -0.552 29.166 29.700 0.030 0.000 0.755 203 E HN 0.513 nan 8.360 nan 0.000 0.449 204 Q N 0.405 120.230 119.800 0.041 0.000 2.061 204 Q HA -0.118 4.222 4.340 0.001 0.000 0.204 204 Q C 2.117 178.156 176.000 0.065 0.000 0.984 204 Q CA 1.719 57.546 55.803 0.039 0.000 0.846 204 Q CB -0.395 28.353 28.738 0.016 0.000 0.902 204 Q HN 0.263 nan 8.270 nan 0.000 0.421 205 A N 0.301 123.164 122.820 0.073 0.000 1.908 205 A HA -0.178 4.142 4.320 0.001 0.000 0.218 205 A C 2.181 179.914 177.584 0.249 0.000 1.181 205 A CA 1.712 53.830 52.037 0.135 0.000 0.627 205 A CB -0.516 18.498 19.000 0.024 0.000 0.818 205 A HN 0.403 nan 8.150 nan 0.000 0.445 206 M N -1.119 118.628 119.600 0.245 0.000 2.229 206 M HA -0.119 4.361 4.480 0.001 0.000 0.264 206 M C 2.264 178.607 176.300 0.072 0.000 1.063 206 M CA 1.757 57.154 55.300 0.161 0.000 1.114 206 M CB -0.278 32.397 32.600 0.126 0.000 1.387 206 M HN 0.484 nan 8.290 nan 0.000 0.420 207 K N -0.078 120.366 120.400 0.073 0.000 2.097 207 K HA -0.125 4.195 4.320 0.001 0.000 0.206 207 K C 1.678 178.313 176.600 0.059 0.000 1.049 207 K CA 1.586 57.907 56.287 0.056 0.000 0.933 207 K CB 0.045 32.577 32.500 0.053 0.000 0.717 207 K HN 0.210 nan 8.250 nan 0.000 0.442 208 T N 1.892 116.488 114.554 0.070 0.000 2.821 208 T HA -0.074 4.277 4.350 0.001 0.000 0.267 208 T C 1.592 176.313 174.700 0.034 0.000 1.046 208 T CA 0.630 62.785 62.100 0.091 0.000 1.139 208 T CB -0.001 68.933 68.868 0.109 0.000 0.871 208 T HN 0.077 nan 8.240 nan 0.000 0.454 209 L N 1.503 122.655 121.223 -0.118 0.000 2.083 209 L HA -0.051 4.289 4.340 0.001 0.000 0.209 209 L C 2.425 179.164 176.870 -0.217 0.000 1.083 209 L CA 1.683 56.244 54.840 -0.465 0.000 0.752 209 L CB -1.316 40.508 42.059 -0.391 0.000 0.899 209 L HN 0.408 nan 8.230 nan 0.000 0.433 210 Q N -1.035 118.742 119.800 -0.039 0.000 2.439 210 Q HA -0.137 4.203 4.340 0.001 0.000 0.211 210 Q C 1.666 177.725 176.000 0.099 0.000 0.978 210 Q CA 1.534 57.356 55.803 0.031 0.000 0.897 210 Q CB -0.085 28.675 28.738 0.036 0.000 0.956 210 Q HN 0.651 nan 8.270 nan 0.000 0.483 211 T N -2.509 112.149 114.554 0.172 0.000 3.129 211 T HA 0.074 4.425 4.350 0.001 0.000 0.251 211 T C 0.184 175.028 174.700 0.240 0.000 1.117 211 T CA -0.265 61.945 62.100 0.182 0.000 1.034 211 T CB -0.049 68.927 68.868 0.179 0.000 0.968 211 T HN -0.117 nan 8.240 nan 0.000 0.526 212 F N 3.861 123.780 119.950 -0.052 0.000 2.443 212 F HA 0.386 4.913 4.527 0.000 0.000 0.353 212 F C -1.953 173.726 175.800 -0.201 0.000 1.101 212 F CA -3.335 54.577 58.000 -0.146 0.000 1.226 212 F CB 0.628 39.607 39.000 -0.035 0.000 1.140 212 F HN -0.009 nan 8.300 nan 0.000 0.557 213 P HA 0.152 nan 4.420 nan 0.000 0.265 213 P C 0.556 177.832 177.300 -0.041 0.000 1.222 213 P CA 0.579 63.579 63.100 -0.166 0.000 0.767 213 P CB 0.697 32.230 31.700 -0.278 0.000 0.801 214 G N 3.190 111.993 108.800 0.005 0.000 2.157 214 G HA2 -0.193 3.767 3.960 0.001 0.000 0.239 214 G HA3 -0.193 3.767 3.960 0.001 0.000 0.239 214 G C -0.047 174.891 174.900 0.064 0.000 0.982 214 G CA -0.392 44.729 45.100 0.035 0.000 0.650 214 G HN 0.530 nan 8.290 nan 0.000 0.527 215 I N 1.555 122.168 120.570 0.071 0.000 2.411 215 I HA 0.567 4.737 4.170 0.001 0.000 0.284 215 I C 0.983 177.140 176.117 0.066 0.000 1.012 215 I CA -0.328 61.012 61.300 0.067 0.000 1.119 215 I CB 1.420 39.440 38.000 0.034 0.000 1.261 215 I HN 0.150 nan 8.210 nan 0.000 0.448 216 G N 4.364 113.221 108.800 0.094 0.000 2.671 216 G HA2 0.318 4.278 3.960 0.001 0.000 0.275 216 G HA3 0.318 4.278 3.960 0.001 0.000 0.275 216 G C 0.617 175.578 174.900 0.101 0.000 1.368 216 G CA -0.457 44.702 45.100 0.098 0.000 1.044 216 G HN 0.628 nan 8.290 nan 0.000 0.543 217 R N -1.552 119.014 120.500 0.111 0.000 2.075 217 R HA -0.092 4.248 4.340 0.001 0.000 0.232 217 R C 2.159 178.525 176.300 0.109 0.000 1.126 217 R CA 1.646 57.801 56.100 0.092 0.000 0.963 217 R CB -0.357 29.997 30.300 0.091 0.000 0.858 217 R HN 0.638 nan 8.270 nan 0.000 0.435 218 W N 1.167 122.487 121.300 0.033 0.000 2.335 218 W HA -0.193 4.467 4.660 0.000 0.000 0.311 218 W C 1.858 178.424 176.519 0.079 0.000 1.213 218 W CA 2.369 59.740 57.345 0.044 0.000 1.274 218 W CB -0.559 28.921 29.460 0.033 0.000 1.148 218 W HN -0.002 nan 8.180 nan 0.000 0.498 219 T N 0.510 115.173 114.554 0.180 0.000 2.788 219 T HA -0.168 4.182 4.350 0.001 0.000 0.268 219 T C 1.928 176.567 174.700 -0.102 0.000 1.044 219 T CA 1.850 63.964 62.100 0.023 0.000 1.139 219 T CB -0.892 68.094 68.868 0.196 0.000 0.867 219 T HN 0.277 nan 8.240 nan 0.000 0.454 220 A N 2.107 124.879 122.820 -0.080 0.000 1.873 220 A HA -0.133 4.188 4.320 0.001 0.000 0.215 220 A C 2.174 179.674 177.584 -0.141 0.000 1.186 220 A CA 1.732 53.706 52.037 -0.104 0.000 0.616 220 A CB -0.879 18.083 19.000 -0.063 0.000 0.823 220 A HN 0.591 nan 8.150 nan 0.000 0.442 221 N N -1.825 116.778 118.700 -0.162 0.000 2.043 221 N HA -0.229 4.511 4.740 0.001 0.000 0.193 221 N C 1.816 177.158 175.510 -0.281 0.000 1.037 221 N CA 1.742 54.675 53.050 -0.195 0.000 0.851 221 N CB -0.335 38.034 38.487 -0.197 0.000 1.027 221 N HN 0.570 nan 8.380 nan 0.000 0.422 222 Y N 0.903 120.866 120.300 -0.562 0.000 2.224 222 Y HA -0.201 4.349 4.550 0.001 0.000 0.289 222 Y C 2.070 177.736 175.900 -0.390 0.000 1.146 222 Y CA 1.135 58.893 58.100 -0.571 0.000 1.182 222 Y CB -0.550 37.325 38.460 -0.976 0.000 0.983 222 Y HN 0.062 nan 8.280 nan 0.000 0.524 223 F N 0.306 119.929 119.950 -0.545 0.000 2.146 223 F HA -0.088 4.439 4.527 0.001 0.000 0.298 223 F C 2.289 177.601 175.800 -0.815 0.000 1.096 223 F CA 1.563 59.175 58.000 -0.647 0.000 1.275 223 F CB -0.876 37.777 39.000 -0.579 0.000 1.008 223 F HN 0.025 nan 8.300 nan 0.000 0.480 224 A N 0.460 122.783 122.820 -0.828 0.000 1.902 224 A HA -0.142 4.179 4.320 0.001 0.000 0.217 224 A C 2.136 179.414 177.584 -0.509 0.000 1.181 224 A CA 1.660 53.209 52.037 -0.813 0.000 0.623 224 A CB -1.290 17.549 19.000 -0.267 0.000 0.818 224 A HN 0.509 nan 8.150 nan 0.000 0.443 225 L N -0.413 120.538 121.223 -0.454 0.000 1.970 225 L HA -0.164 4.176 4.340 0.001 0.000 0.212 225 L C 2.488 179.093 176.870 -0.442 0.000 1.071 225 L CA 2.137 56.748 54.840 -0.382 0.000 0.751 225 L CB -0.357 41.488 42.059 -0.357 0.000 0.889 225 L HN 0.309 nan 8.230 nan 0.000 0.432 226 R N -1.196 118.940 120.500 -0.605 0.000 2.128 226 R HA 0.139 4.479 4.340 0.001 0.000 0.211 226 R C 2.129 178.102 176.300 -0.545 0.000 1.067 226 R CA 0.814 56.593 56.100 -0.535 0.000 1.010 226 R CB -0.707 29.248 30.300 -0.574 0.000 0.922 226 R HN 0.540 nan 8.270 nan 0.000 0.457 227 G N 0.197 108.494 108.800 -0.839 0.000 2.408 227 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 227 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 227 G C 0.682 175.237 174.900 -0.574 0.000 1.150 227 G CA 0.323 44.855 45.100 -0.946 0.000 0.776 227 G HN 0.287 nan 8.290 nan 0.000 0.542 228 W N -0.647 120.320 121.300 -0.555 0.000 2.998 228 W HA 0.354 5.014 4.660 0.001 0.000 0.336 228 W C 0.779 177.145 176.519 -0.255 0.000 1.112 228 W CA -0.484 56.656 57.345 -0.342 0.000 1.682 228 W CB -0.203 29.081 29.460 -0.293 0.000 1.065 228 W HN 0.257 nan 8.180 nan 0.000 0.570 229 Q N -0.576 119.155 119.800 -0.115 0.000 2.475 229 Q HA -0.161 4.179 4.340 0.001 0.000 0.280 229 Q C 0.290 176.245 176.000 -0.075 0.000 1.234 229 Q CA 0.978 56.700 55.803 -0.135 0.000 0.873 229 Q CB -2.167 26.509 28.738 -0.105 0.000 1.256 229 Q HN 0.150 nan 8.270 nan 0.000 0.475 230 A N 0.824 123.618 122.820 -0.043 0.000 2.522 230 A HA 0.163 4.483 4.320 0.001 0.000 0.256 230 A C 1.035 178.583 177.584 -0.060 0.000 1.086 230 A CA 0.202 52.240 52.037 0.002 0.000 0.763 230 A CB 0.357 19.389 19.000 0.052 0.000 1.024 230 A HN 0.315 nan 8.150 nan 0.000 0.502 231 K N 1.541 121.941 120.400 0.001 0.000 2.426 231 K HA 0.010 4.330 4.320 0.001 0.000 0.193 231 K C -0.388 176.264 176.600 0.086 0.000 1.028 231 K CA 0.488 56.790 56.287 0.025 0.000 1.047 231 K CB 0.403 33.106 32.500 0.338 0.000 0.821 231 K HN 0.659 nan 8.250 nan 0.000 0.513 232 D N 1.686 122.109 120.400 0.038 0.000 3.010 232 D HA 0.067 4.707 4.640 0.001 0.000 0.347 232 D C -1.110 175.217 176.300 0.046 0.000 1.340 232 D CA -0.404 53.621 54.000 0.041 0.000 0.858 232 D CB 0.479 41.255 40.800 -0.041 0.000 1.111 232 D HN -0.052 nan 8.370 nan 0.000 0.482 233 V N -1.655 118.283 119.914 0.041 0.000 2.735 233 V HA 0.732 4.853 4.120 0.001 0.000 0.310 233 V C -0.791 175.359 176.094 0.093 0.000 1.061 233 V CA -0.944 61.382 62.300 0.043 0.000 0.913 233 V CB 1.674 33.480 31.823 -0.028 0.000 1.005 233 V HN -0.018 nan 8.190 nan 0.000 0.428 234 F N 3.423 123.329 119.950 -0.074 0.000 2.575 234 F HA 0.838 5.365 4.527 0.000 0.000 0.330 234 F C -0.436 175.290 175.800 -0.124 0.000 1.056 234 F CA -1.311 56.631 58.000 -0.098 0.000 0.964 234 F CB 2.297 41.281 39.000 -0.028 0.000 1.258 234 F HN 0.453 nan 8.300 nan 0.000 0.484 235 L N 5.804 126.719 121.223 -0.514 0.000 2.709 235 L HA 0.361 4.702 4.340 0.001 0.000 0.236 235 L C -1.714 175.088 176.870 -0.113 0.000 1.266 235 L CA -1.472 53.196 54.840 -0.287 0.000 0.987 235 L CB 0.503 42.333 42.059 -0.382 0.000 1.306 235 L HN 0.337 nan 8.230 nan 0.000 0.467 236 P HA -0.156 nan 4.420 nan 0.000 0.221 236 P C 0.248 177.621 177.300 0.122 0.000 1.145 236 P CA 1.252 64.420 63.100 0.112 0.000 0.795 236 P CB 0.490 32.262 31.700 0.121 0.000 0.775 237 D N -0.435 120.077 120.400 0.187 0.000 2.339 237 D HA 0.005 4.646 4.640 0.001 0.000 0.217 237 D C 0.367 176.833 176.300 0.276 0.000 1.050 237 D CA 0.196 54.332 54.000 0.227 0.000 0.856 237 D CB -0.201 40.756 40.800 0.261 0.000 0.922 237 D HN 0.268 nan 8.370 nan 0.000 0.518 238 D N -0.274 120.344 120.400 0.363 0.000 2.424 238 D HA -0.126 4.514 4.640 0.001 0.000 0.244 238 D C 1.208 177.668 176.300 0.267 0.000 1.134 238 D CA -0.211 54.020 54.000 0.385 0.000 0.881 238 D CB 0.824 41.962 40.800 0.564 0.000 1.191 238 D HN -0.130 nan 8.370 nan 0.000 0.445 239 Y N 4.118 124.435 120.300 0.027 0.000 2.081 239 Y HA -0.197 4.354 4.550 0.001 0.000 0.280 239 Y C 1.629 177.579 175.900 0.084 0.000 1.163 239 Y CA 1.546 59.647 58.100 0.003 0.000 1.135 239 Y CB -0.313 38.090 38.460 -0.094 0.000 0.970 239 Y HN 0.519 nan 8.280 nan 0.000 0.498 240 L N -0.048 121.226 121.223 0.084 0.000 2.093 240 L HA -0.181 4.159 4.340 0.001 0.000 0.208 240 L C 2.207 179.180 176.870 0.172 0.000 1.085 240 L CA 1.602 56.448 54.840 0.010 0.000 0.755 240 L CB -1.056 41.034 42.059 0.052 0.000 0.904 240 L HN 0.329 nan 8.230 nan 0.000 0.435 241 I N 0.578 121.334 120.570 0.310 0.000 2.208 241 I HA -0.305 3.866 4.170 0.001 0.000 0.245 241 I C 2.497 178.824 176.117 0.350 0.000 1.097 241 I CA 1.252 62.745 61.300 0.320 0.000 1.363 241 I CB -0.961 37.137 38.000 0.163 0.000 1.051 241 I HN 0.295 nan 8.210 nan 0.000 0.413 242 K N 0.294 120.822 120.400 0.213 0.000 2.152 242 K HA -0.212 4.108 4.320 0.001 0.000 0.206 242 K C 2.074 178.768 176.600 0.156 0.000 1.048 242 K CA 1.267 57.663 56.287 0.181 0.000 0.933 242 K CB -0.138 32.432 32.500 0.116 0.000 0.721 242 K HN 0.468 nan 8.250 nan 0.000 0.447 243 Q N -0.010 119.826 119.800 0.061 0.000 2.123 243 Q HA -0.046 4.294 4.340 0.001 0.000 0.199 243 Q C 1.979 178.039 176.000 0.099 0.000 0.966 243 Q CA 0.816 56.627 55.803 0.013 0.000 0.845 243 Q CB 0.126 28.797 28.738 -0.112 0.000 0.907 243 Q HN 0.162 nan 8.270 nan 0.000 0.439 244 R N -0.153 120.466 120.500 0.199 0.000 2.148 244 R HA -0.033 4.307 4.340 0.001 0.000 0.227 244 R C 0.168 176.499 176.300 0.052 0.000 1.103 244 R CA 0.795 57.018 56.100 0.205 0.000 0.983 244 R CB 0.079 30.554 30.300 0.293 0.000 0.874 244 R HN 0.175 nan 8.270 nan 0.000 0.451 245 F N 1.280 121.340 119.950 0.184 0.000 2.449 245 F HA 0.356 4.883 4.527 0.001 0.000 0.329 245 F C -2.141 173.699 175.800 0.066 0.000 1.245 245 F CA -3.106 54.967 58.000 0.123 0.000 1.193 245 F CB 0.869 39.944 39.000 0.126 0.000 1.425 245 F HN -0.264 nan 8.300 nan 0.000 0.544 246 P HA 0.058 nan 4.420 nan 0.000 0.260 246 P C 0.992 178.346 177.300 0.091 0.000 1.172 246 P CA 1.107 64.259 63.100 0.087 0.000 0.760 246 P CB 0.573 32.291 31.700 0.030 0.000 0.773 247 G N 2.326 111.175 108.800 0.081 0.000 2.180 247 G HA2 -0.311 3.649 3.960 0.001 0.000 0.263 247 G HA3 -0.311 3.649 3.960 0.001 0.000 0.263 247 G C 0.099 175.050 174.900 0.086 0.000 0.989 247 G CA 0.006 45.149 45.100 0.071 0.000 0.692 247 G HN 0.468 nan 8.290 nan 0.000 0.526 248 M N 1.443 121.115 119.600 0.120 0.000 2.300 248 M HA 0.421 4.902 4.480 0.001 0.000 0.348 248 M C 1.092 177.447 176.300 0.092 0.000 1.151 248 M CA -0.187 55.184 55.300 0.118 0.000 1.046 248 M CB 1.541 34.247 32.600 0.176 0.000 1.647 248 M HN 0.335 nan 8.290 nan 0.000 0.451 249 T N -0.560 114.034 114.554 0.068 0.000 2.816 249 T HA 0.308 4.659 4.350 0.001 0.000 0.282 249 T C -2.159 172.565 174.700 0.041 0.000 0.993 249 T CA -1.580 60.552 62.100 0.054 0.000 0.994 249 T CB 0.595 69.490 68.868 0.045 0.000 1.025 249 T HN 0.366 nan 8.240 nan 0.000 0.529 250 P HA -0.095 nan 4.420 nan 0.000 0.216 250 P C 1.529 178.842 177.300 0.021 0.000 1.150 250 P CA 1.617 64.740 63.100 0.038 0.000 0.843 250 P CB -0.259 31.474 31.700 0.055 0.000 0.787 251 A N -0.770 122.063 122.820 0.023 0.000 1.929 251 A HA -0.194 4.127 4.320 0.001 0.000 0.216 251 A C 2.177 179.765 177.584 0.007 0.000 1.176 251 A CA 1.253 53.298 52.037 0.014 0.000 0.628 251 A CB -1.016 17.994 19.000 0.017 0.000 0.816 251 A HN 0.196 nan 8.150 nan 0.000 0.444 252 Q N -0.423 119.388 119.800 0.018 0.000 2.123 252 Q HA -0.021 4.320 4.340 0.001 0.000 0.199 252 Q C 1.953 177.964 176.000 0.019 0.000 0.966 252 Q CA 1.239 57.065 55.803 0.038 0.000 0.845 252 Q CB -0.261 28.516 28.738 0.066 0.000 0.907 252 Q HN 0.710 nan 8.270 nan 0.000 0.439 253 I N 0.508 121.041 120.570 -0.062 0.000 2.142 253 I HA -0.305 3.865 4.170 0.001 0.000 0.240 253 I C 2.663 178.658 176.117 -0.204 0.000 1.078 253 I CA 1.225 62.359 61.300 -0.276 0.000 1.343 253 I CB -0.288 37.508 38.000 -0.339 0.000 1.046 253 I HN 0.158 nan 8.210 nan 0.000 0.405 254 R N 0.757 121.200 120.500 -0.094 0.000 2.091 254 R HA -0.216 4.125 4.340 0.001 0.000 0.238 254 R C 2.591 178.833 176.300 -0.096 0.000 1.136 254 R CA 1.432 57.487 56.100 -0.075 0.000 0.959 254 R CB -0.212 30.082 30.300 -0.011 0.000 0.856 254 R HN 0.130 nan 8.270 nan 0.000 0.437 255 R N -0.231 120.234 120.500 -0.058 0.000 2.092 255 R HA -0.173 4.167 4.340 0.001 0.000 0.231 255 R C 1.890 178.129 176.300 -0.102 0.000 1.119 255 R CA 1.585 57.646 56.100 -0.066 0.000 0.970 255 R CB -0.760 29.520 30.300 -0.032 0.000 0.864 255 R HN 0.369 nan 8.270 nan 0.000 0.440 256 Y N 0.693 120.880 120.300 -0.189 0.000 2.163 256 Y HA -0.112 4.439 4.550 0.001 0.000 0.288 256 Y C 2.125 177.746 175.900 -0.464 0.000 1.136 256 Y CA 1.739 59.705 58.100 -0.222 0.000 1.147 256 Y CB -0.536 37.903 38.460 -0.036 0.000 0.987 256 Y HN 0.139 nan 8.280 nan 0.000 0.509 257 A N 0.339 123.011 122.820 -0.247 0.000 2.131 257 A HA -0.207 4.113 4.320 0.001 0.000 0.220 257 A C 1.955 179.317 177.584 -0.370 0.000 1.158 257 A CA 1.703 53.453 52.037 -0.477 0.000 0.665 257 A CB -0.714 17.769 19.000 -0.861 0.000 0.795 257 A HN 0.683 nan 8.150 nan 0.000 0.460 258 E N -0.072 119.942 120.200 -0.310 0.000 2.267 258 E HA -0.250 4.101 4.350 0.001 0.000 0.197 258 E C 2.004 178.441 176.600 -0.273 0.000 0.998 258 E CA 1.231 57.494 56.400 -0.227 0.000 0.830 258 E CB -0.295 29.293 29.700 -0.187 0.000 0.751 258 E HN 0.881 nan 8.360 nan 0.000 0.491 259 R N 0.388 120.593 120.500 -0.492 0.000 2.285 259 R HA -0.091 4.250 4.340 0.001 0.000 0.213 259 R C 0.981 177.069 176.300 -0.354 0.000 1.068 259 R CA 0.758 56.555 56.100 -0.505 0.000 1.004 259 R CB -0.073 29.782 30.300 -0.743 0.000 0.873 259 R HN 0.214 nan 8.270 nan 0.000 0.467 260 W N 2.017 123.293 121.300 -0.040 0.000 3.127 260 W HA 0.299 4.959 4.660 0.001 0.000 0.344 260 W C 0.240 176.764 176.519 0.008 0.000 1.151 260 W CA -1.120 56.237 57.345 0.020 0.000 1.765 260 W CB -0.080 29.413 29.460 0.054 0.000 1.085 260 W HN 0.011 nan 8.180 nan 0.000 0.596 261 K N 3.465 123.919 120.400 0.091 0.000 2.485 261 K HA -0.045 4.275 4.320 0.001 0.000 0.277 261 K C -1.271 175.259 176.600 -0.118 0.000 0.990 261 K CA -0.336 55.933 56.287 -0.030 0.000 0.994 261 K CB 1.194 33.648 32.500 -0.077 0.000 0.906 261 K HN -0.209 nan 8.250 nan 0.000 0.488 262 P HA 0.085 nan 4.420 nan 0.000 0.254 262 P C -0.975 175.998 177.300 -0.545 0.000 1.620 262 P CA -0.095 62.709 63.100 -0.493 0.000 1.050 262 P CB -0.183 31.118 31.700 -0.664 0.000 1.539 263 W N 0.008 121.397 121.300 0.148 0.000 2.570 263 W HA 0.421 5.082 4.660 0.001 0.000 0.410 263 W C 1.657 178.297 176.519 0.202 0.000 0.889 263 W CA -0.704 56.764 57.345 0.204 0.000 2.386 263 W CB 0.233 29.821 29.460 0.213 0.000 1.228 263 W HN -0.132 nan 8.180 nan 0.000 0.692 264 R N 0.052 120.748 120.500 0.326 0.000 2.117 264 R HA -0.164 4.176 4.340 0.001 0.000 0.243 264 R C 2.027 178.499 176.300 0.286 0.000 1.143 264 R CA 1.866 58.169 56.100 0.339 0.000 0.968 264 R CB -0.315 30.153 30.300 0.280 0.000 0.863 264 R HN 0.084 nan 8.270 nan 0.000 0.444 265 S N -0.251 115.527 115.700 0.129 0.000 2.382 265 S HA -0.135 4.336 4.470 0.001 0.000 0.228 265 S C 1.483 175.991 174.600 -0.153 0.000 1.027 265 S CA 1.158 59.304 58.200 -0.090 0.000 0.991 265 S CB -0.219 62.837 63.200 -0.240 0.000 0.823 265 S HN 0.333 nan 8.310 nan 0.000 0.469 266 Y N 1.554 121.879 120.300 0.042 0.000 2.263 266 Y HA 0.071 4.621 4.550 0.001 0.000 0.292 266 Y C 2.613 178.515 175.900 0.004 0.000 1.130 266 Y CA 0.384 58.468 58.100 -0.027 0.000 1.179 266 Y CB -0.875 37.567 38.460 -0.031 0.000 0.998 266 Y HN 0.245 nan 8.280 nan 0.000 0.532 267 A N 0.342 123.226 122.820 0.106 0.000 1.908 267 A HA -0.173 4.147 4.320 0.001 0.000 0.218 267 A C 2.269 179.767 177.584 -0.143 0.000 1.181 267 A CA 1.513 53.407 52.037 -0.238 0.000 0.627 267 A CB -1.001 17.673 19.000 -0.542 0.000 0.818 267 A HN 0.429 nan 8.150 nan 0.000 0.445 268 L N -0.256 120.972 121.223 0.008 0.000 1.989 268 L HA -0.155 4.185 4.340 0.001 0.000 0.211 268 L C 2.245 178.941 176.870 -0.291 0.000 1.071 268 L CA 1.999 56.645 54.840 -0.323 0.000 0.749 268 L CB -0.943 40.752 42.059 -0.607 0.000 0.890 268 L HN 0.303 nan 8.230 nan 0.000 0.431 269 L N -0.534 120.603 121.223 -0.144 0.000 2.083 269 L HA -0.234 4.106 4.340 0.001 0.000 0.209 269 L C 2.585 179.473 176.870 0.030 0.000 1.083 269 L CA 1.679 56.547 54.840 0.047 0.000 0.752 269 L CB -1.614 40.383 42.059 -0.103 0.000 0.899 269 L HN 0.419 nan 8.230 nan 0.000 0.433 270 H N -0.719 118.276 119.070 -0.124 0.000 2.387 270 H HA -0.072 4.485 4.556 0.001 0.000 0.299 270 H C 2.338 177.574 175.328 -0.153 0.000 1.090 270 H CA 1.337 57.286 56.048 -0.166 0.000 1.332 270 H CB 0.112 29.713 29.762 -0.269 0.000 1.386 270 H HN 0.225 nan 8.280 nan 0.000 0.516 271 I N -1.076 119.394 120.570 -0.166 0.000 2.353 271 I HA -0.252 3.918 4.170 0.001 0.000 0.248 271 I C 1.803 177.933 176.117 0.022 0.000 1.119 271 I CA 0.433 61.521 61.300 -0.352 0.000 1.417 271 I CB -0.140 37.521 38.000 -0.565 0.000 1.078 271 I HN 0.388 nan 8.210 nan 0.000 0.421 272 W N 0.994 122.256 121.300 -0.064 0.000 2.355 272 W HA -0.197 4.463 4.660 0.001 0.000 0.309 272 W C 1.638 178.068 176.519 -0.150 0.000 1.206 272 W CA 1.062 58.374 57.345 -0.055 0.000 1.284 272 W CB -0.817 28.689 29.460 0.076 0.000 1.145 272 W HN 0.132 nan 8.180 nan 0.000 0.502 273 Y N -0.418 120.061 120.300 0.298 0.000 2.801 273 Y HA 0.195 4.745 4.550 0.001 0.000 0.340 273 Y C 0.188 176.183 175.900 0.158 0.000 1.088 273 Y CA 0.493 58.738 58.100 0.241 0.000 1.444 273 Y CB -0.297 38.396 38.460 0.388 0.000 1.251 273 Y HN -0.383 nan 8.280 nan 0.000 0.522 274 T N 0.071 114.737 114.554 0.187 0.000 3.226 274 T HA 0.109 4.459 4.350 0.001 0.000 0.378 274 T C -0.454 174.359 174.700 0.189 0.000 1.380 274 T CA -0.696 61.519 62.100 0.191 0.000 1.396 274 T CB 0.183 69.175 68.868 0.207 0.000 1.044 274 T HN 0.125 nan 8.240 nan 0.000 0.586 275 E N 1.542 121.820 120.200 0.130 0.000 2.502 275 E HA 0.349 4.699 4.350 0.001 0.000 0.261 275 E C 1.372 178.039 176.600 0.112 0.000 0.974 275 E CA 1.653 58.109 56.400 0.093 0.000 0.936 275 E CB -0.024 29.710 29.700 0.057 0.000 0.926 275 E HN 0.778 nan 8.360 nan 0.000 0.459 276 G N 3.356 112.213 108.800 0.094 0.000 2.155 276 G HA2 -0.316 3.645 3.960 0.001 0.000 0.257 276 G HA3 -0.316 3.645 3.960 0.001 0.000 0.257 276 G C -0.182 174.764 174.900 0.078 0.000 0.983 276 G CA 0.175 45.313 45.100 0.063 0.000 0.676 276 G HN 0.604 nan 8.290 nan 0.000 0.528 277 W N 1.890 123.174 121.300 -0.026 0.000 2.202 277 W HA 0.599 5.259 4.660 0.001 0.000 0.332 277 W C 0.569 177.025 176.519 -0.105 0.000 1.263 277 W CA 0.217 57.537 57.345 -0.041 0.000 1.223 277 W CB 0.549 29.995 29.460 -0.023 0.000 1.128 277 W HN 0.510 nan 8.180 nan 0.000 0.573 278 Q N 6.150 125.258 119.800 -1.152 0.000 2.418 278 Q HA 0.521 4.862 4.340 0.001 0.000 0.282 278 Q C -2.706 172.216 176.000 -1.796 0.000 1.044 278 Q CA -2.312 52.830 55.803 -1.101 0.000 0.813 278 Q CB 2.350 30.780 28.738 -0.514 0.000 1.428 278 Q HN 0.235 nan 8.270 nan 0.000 0.402 279 P HA 0.077 nan 4.420 nan 0.000 0.274 279 P C -0.733 176.386 177.300 -0.303 0.000 1.256 279 P CA -0.106 62.531 63.100 -0.773 0.000 0.795 279 P CB 0.783 32.111 31.700 -0.619 0.000 1.038 280 D N 0.051 120.494 120.400 0.072 0.000 2.398 280 D HA 0.154 4.795 4.640 0.001 0.000 0.264 280 D C 0.564 176.908 176.300 0.074 0.000 1.263 280 D CA -0.030 54.008 54.000 0.064 0.000 1.037 280 D CB 0.580 41.453 40.800 0.122 0.000 1.101 280 D HN 0.392 nan 8.370 nan 0.000 0.551 281 E N 0.000 120.223 120.200 0.039 0.000 2.725 281 E HA 0.000 4.350 4.350 0.001 0.000 0.291 281 E CA 0.000 56.418 56.400 0.031 0.000 0.976 281 E CB 0.000 29.702 29.700 0.003 0.000 0.812 281 E HN 0.000 nan 8.360 nan 0.000 0.440