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 3c0l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRLGYPCEN LTLGATTNRT LRLAHLTEER VREKAAENLR DLERILRFNA DATA SEQUENCE DHGFALFRIG QHLIPFASHP LFPYDWEGAY EEELARLGAL ARAFGQRLSM DATA SEQUENCE HPGQYVNPGS PDPEVVERSL AELRYSARLL SLIGAEDGVL VLHLGGAYGE DATA SEQUENCE KGKALRRFVE NLRGEEEVLR YLALENDERL WNVEEVLKAA EALGVPVVVD DATA SEQUENCE TLHHALNPGR LPLEEALRLA FPTWRGRPRV HLASQDPKKR PGAHAFRVTR DATA SEQUENCE EDWERLLSAL PGPADVMVEA KGKEQGL 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 I N 2.057 122.642 120.570 0.025 0.000 2.649 2 I HA 0.524 4.691 4.170 -0.005 0.000 0.289 2 I C -0.977 175.163 176.117 0.038 0.000 1.222 2 I CA -0.326 61.006 61.300 0.053 0.000 1.046 2 I CB 2.304 40.354 38.000 0.083 0.000 1.272 2 I HN 0.401 nan 8.210 nan 0.000 0.425 3 R N 6.094 126.625 120.500 0.052 0.000 2.460 3 R HA 0.793 5.131 4.340 -0.005 0.000 0.303 3 R C -0.854 175.517 176.300 0.119 0.000 0.968 3 R CA -0.853 55.280 56.100 0.055 0.000 0.889 3 R CB 2.458 32.774 30.300 0.027 0.000 1.123 3 R HN 0.420 nan 8.270 nan 0.000 0.455 4 L N 0.382 121.704 121.223 0.164 0.000 2.331 4 L HA 0.849 5.186 4.340 -0.005 0.000 0.268 4 L C 0.575 177.656 176.870 0.352 0.000 1.015 4 L CA -0.793 54.226 54.840 0.298 0.000 0.807 4 L CB 1.946 44.227 42.059 0.371 0.000 1.293 4 L HN 0.805 nan 8.230 nan 0.000 0.451 5 G N -0.213 108.810 108.800 0.372 0.000 2.411 5 G HA2 0.470 4.427 3.960 -0.005 0.000 0.295 5 G HA3 0.470 4.427 3.960 -0.005 0.000 0.295 5 G C -2.274 172.727 174.900 0.167 0.000 1.542 5 G CA -0.574 44.669 45.100 0.239 0.000 0.814 5 G HN 0.562 nan 8.290 nan 0.000 0.557 6 Y N -1.144 119.149 120.300 -0.013 0.000 2.553 6 Y HA 0.904 5.451 4.550 -0.005 0.000 0.347 6 Y C -2.833 173.035 175.900 -0.053 0.000 1.019 6 Y CA -3.295 54.764 58.100 -0.068 0.000 1.032 6 Y CB 1.993 40.369 38.460 -0.140 0.000 1.284 6 Y HN 0.523 nan 8.280 nan 0.000 0.466 7 P HA 0.261 nan 4.420 nan 0.000 0.287 7 P C -0.034 177.186 177.300 -0.133 0.000 1.270 7 P CA 0.179 63.125 63.100 -0.257 0.000 0.844 7 P CB 2.088 33.672 31.700 -0.194 0.000 1.068 8 C N -0.030 119.040 119.300 -0.383 0.000 5.885 8 C HA -0.237 4.220 4.460 -0.005 0.000 0.328 8 C C 0.904 176.025 174.990 0.218 0.000 2.433 8 C CA 1.905 60.858 59.018 -0.108 0.000 2.197 8 C CB -2.063 25.656 27.740 -0.036 0.000 3.236 8 C HN 0.858 nan 8.230 nan 0.000 0.260 9 E N 1.623 121.973 120.200 0.249 0.000 2.392 9 E HA 0.620 4.968 4.350 -0.005 0.000 0.269 9 E C -0.900 175.830 176.600 0.217 0.000 0.924 9 E CA -0.733 55.792 56.400 0.208 0.000 0.784 9 E CB 1.438 31.188 29.700 0.083 0.000 1.292 9 E HN 0.511 nan 8.360 nan 0.000 0.447 10 N N 1.756 120.477 118.700 0.035 0.000 2.354 10 N HA 0.211 4.948 4.740 -0.005 0.000 0.287 10 N C 0.152 175.528 175.510 -0.223 0.000 1.016 10 N CA -0.364 52.577 53.050 -0.181 0.000 0.871 10 N CB 1.650 39.935 38.487 -0.337 0.000 1.299 10 N HN 0.665 nan 8.380 nan 0.000 0.482 11 L N 1.859 122.927 121.223 -0.257 0.000 2.162 11 L HA -0.039 4.298 4.340 -0.005 0.000 0.205 11 L C 2.035 178.809 176.870 -0.160 0.000 1.086 11 L CA 1.017 55.760 54.840 -0.161 0.000 0.778 11 L CB -0.307 41.684 42.059 -0.114 0.000 0.928 11 L HN 0.559 nan 8.230 nan 0.000 0.446 12 T N 0.383 114.796 114.554 -0.235 0.000 2.708 12 T HA -0.146 4.201 4.350 -0.005 0.000 0.266 12 T C 1.913 176.503 174.700 -0.184 0.000 1.037 12 T CA 1.200 63.192 62.100 -0.181 0.000 1.146 12 T CB -0.244 68.515 68.868 -0.181 0.000 0.865 12 T HN 0.176 nan 8.240 nan 0.000 0.435 13 L N 0.518 121.558 121.223 -0.305 0.000 2.313 13 L HA 0.208 4.545 4.340 -0.005 0.000 0.214 13 L C 1.982 178.771 176.870 -0.136 0.000 1.119 13 L CA 0.533 55.238 54.840 -0.225 0.000 0.809 13 L CB -0.744 41.123 42.059 -0.320 0.000 0.933 13 L HN 0.528 nan 8.230 nan 0.000 0.449 14 G N 0.552 109.273 108.800 -0.132 0.000 2.249 14 G HA2 -0.243 3.715 3.960 -0.005 0.000 0.273 14 G HA3 -0.243 3.715 3.960 -0.005 0.000 0.273 14 G C 0.183 175.044 174.900 -0.066 0.000 1.036 14 G CA 0.235 45.288 45.100 -0.079 0.000 0.824 14 G HN 0.525 nan 8.290 nan 0.000 0.504 15 A N -0.611 122.155 122.820 -0.090 0.000 2.317 15 A HA 0.927 5.244 4.320 -0.005 0.000 0.327 15 A C 0.222 177.793 177.584 -0.023 0.000 1.178 15 A CA 0.503 52.504 52.037 -0.061 0.000 0.817 15 A CB 1.837 20.783 19.000 -0.091 0.000 1.189 15 A HN 1.327 nan 8.150 nan 0.000 0.489 16 T N -0.128 114.430 114.554 0.006 0.000 2.909 16 T HA 0.513 4.860 4.350 -0.005 0.000 0.299 16 T C 0.613 175.345 174.700 0.054 0.000 1.073 16 T CA 0.318 62.443 62.100 0.042 0.000 0.999 16 T CB 1.266 70.149 68.868 0.026 0.000 1.098 16 T HN 1.035 nan 8.240 nan 0.000 0.477 17 T N 0.632 115.241 114.554 0.092 0.000 3.145 17 T HA 0.302 4.649 4.350 -0.005 0.000 0.255 17 T C 0.685 175.415 174.700 0.050 0.000 1.039 17 T CA -0.254 61.892 62.100 0.078 0.000 0.928 17 T CB -0.136 68.812 68.868 0.134 0.000 1.029 17 T HN 0.413 nan 8.240 nan 0.000 0.554 18 N N 1.395 120.123 118.700 0.047 0.000 2.416 18 N HA 0.272 5.009 4.740 -0.005 0.000 0.267 18 N C -0.408 175.097 175.510 -0.008 0.000 1.294 18 N CA -0.321 52.768 53.050 0.065 0.000 0.891 18 N CB 0.469 39.006 38.487 0.083 0.000 1.238 18 N HN 0.423 nan 8.380 nan 0.000 0.508 19 R N -0.066 120.418 120.500 -0.027 0.000 2.590 19 R HA 0.165 4.502 4.340 -0.005 0.000 0.274 19 R C 0.370 176.575 176.300 -0.159 0.000 1.061 19 R CA 0.511 56.565 56.100 -0.077 0.000 1.081 19 R CB 0.864 31.142 30.300 -0.037 0.000 0.984 19 R HN -0.038 nan 8.270 nan 0.000 0.448 20 T N 1.671 116.086 114.554 -0.232 0.000 2.858 20 T HA 0.673 5.020 4.350 -0.005 0.000 0.285 20 T C -1.326 173.307 174.700 -0.111 0.000 1.052 20 T CA -0.700 61.210 62.100 -0.316 0.000 1.009 20 T CB 0.918 69.422 68.868 -0.606 0.000 1.241 20 T HN 0.213 nan 8.240 nan 0.000 0.542 21 L N 1.160 122.391 121.223 0.014 0.000 2.354 21 L HA 0.694 5.032 4.340 -0.005 0.000 0.264 21 L C 0.824 177.806 176.870 0.186 0.000 1.008 21 L CA -0.484 54.439 54.840 0.138 0.000 0.819 21 L CB 2.228 44.412 42.059 0.209 0.000 1.339 21 L HN 0.684 nan 8.230 nan 0.000 0.420 22 R N 0.376 120.927 120.500 0.084 0.000 2.551 22 R HA 0.395 4.732 4.340 -0.005 0.000 0.202 22 R C -0.196 176.096 176.300 -0.012 0.000 0.861 22 R CA -0.449 55.675 56.100 0.039 0.000 1.018 22 R CB 0.192 30.500 30.300 0.012 0.000 1.435 22 R HN 0.327 nan 8.270 nan 0.000 0.659 23 L N 1.551 122.764 121.223 -0.018 0.000 2.517 23 L HA -0.005 4.333 4.340 -0.005 0.000 0.294 23 L C 0.525 177.335 176.870 -0.100 0.000 1.264 23 L CA -0.058 54.747 54.840 -0.059 0.000 0.839 23 L CB 0.134 42.168 42.059 -0.041 0.000 1.098 23 L HN 0.189 nan 8.230 nan 0.000 0.525 24 A N 0.315 123.016 122.820 -0.198 0.000 2.269 24 A HA 0.452 4.769 4.320 -0.005 0.000 0.319 24 A C -0.267 177.142 177.584 -0.291 0.000 1.110 24 A CA -0.467 51.386 52.037 -0.306 0.000 0.847 24 A CB 0.020 18.705 19.000 -0.525 0.000 1.161 24 A HN 0.973 nan 8.150 nan 0.000 0.497 25 H N -1.153 117.882 119.070 -0.057 0.000 2.631 25 H HA -0.132 4.421 4.556 -0.005 0.000 0.322 25 H C -0.739 174.566 175.328 -0.038 0.000 1.035 25 H CA -0.040 55.979 56.048 -0.048 0.000 1.070 25 H CB -1.594 28.149 29.762 -0.032 0.000 1.622 25 H HN 0.471 nan 8.280 nan 0.000 0.373 26 L N 2.119 123.368 121.223 0.043 0.000 2.416 26 L HA 0.157 4.494 4.340 -0.005 0.000 0.272 26 L C 1.402 178.288 176.870 0.026 0.000 1.161 26 L CA 0.057 54.912 54.840 0.025 0.000 0.845 26 L CB 0.770 42.838 42.059 0.015 0.000 1.119 26 L HN 0.516 nan 8.230 nan 0.000 0.464 27 T N -1.834 112.737 114.554 0.028 0.000 2.874 27 T HA 0.142 4.490 4.350 -0.005 0.000 0.281 27 T C 0.928 175.636 174.700 0.012 0.000 0.994 27 T CA -0.786 61.324 62.100 0.017 0.000 1.015 27 T CB 1.654 70.531 68.868 0.015 0.000 1.028 27 T HN 0.613 nan 8.240 nan 0.000 0.523 28 E N 0.223 120.423 120.200 0.001 0.000 2.049 28 E HA -0.240 4.107 4.350 -0.005 0.000 0.198 28 E C 1.903 178.493 176.600 -0.016 0.000 1.007 28 E CA 1.875 58.273 56.400 -0.005 0.000 0.809 28 E CB -0.098 29.573 29.700 -0.048 0.000 0.749 28 E HN 0.865 nan 8.360 nan 0.000 0.450 29 E N 0.507 120.692 120.200 -0.026 0.000 2.347 29 E HA -0.121 4.227 4.350 -0.005 0.000 0.196 29 E C 1.923 178.536 176.600 0.022 0.000 1.008 29 E CA 0.653 57.041 56.400 -0.019 0.000 0.852 29 E CB 0.019 29.707 29.700 -0.021 0.000 0.783 29 E HN 0.039 nan 8.360 nan 0.000 0.505 30 R N -0.647 119.874 120.500 0.034 0.000 2.115 30 R HA -0.022 4.315 4.340 -0.005 0.000 0.226 30 R C 1.883 178.233 176.300 0.084 0.000 1.100 30 R CA 1.109 57.240 56.100 0.051 0.000 0.980 30 R CB 0.101 30.428 30.300 0.045 0.000 0.875 30 R HN 0.147 nan 8.270 nan 0.000 0.445 31 V N 0.725 120.705 119.914 0.109 0.000 2.346 31 V HA -0.176 3.941 4.120 -0.005 0.000 0.244 31 V C 2.216 178.461 176.094 0.252 0.000 1.037 31 V CA 1.573 63.981 62.300 0.180 0.000 1.029 31 V CB -0.429 31.492 31.823 0.163 0.000 0.663 31 V HN 0.334 nan 8.190 nan 0.000 0.454 32 R N 0.229 120.873 120.500 0.241 0.000 2.105 32 R HA -0.240 4.098 4.340 -0.005 0.000 0.239 32 R C 2.296 178.717 176.300 0.201 0.000 1.135 32 R CA 1.808 58.069 56.100 0.268 0.000 0.967 32 R CB -0.363 29.965 30.300 0.046 0.000 0.861 32 R HN 0.482 nan 8.270 nan 0.000 0.442 33 E N 1.130 121.403 120.200 0.122 0.000 2.077 33 E HA -0.160 4.187 4.350 -0.005 0.000 0.193 33 E C 1.647 178.297 176.600 0.084 0.000 0.989 33 E CA 1.443 57.896 56.400 0.088 0.000 0.800 33 E CB 0.149 29.884 29.700 0.059 0.000 0.746 33 E HN 0.040 nan 8.360 nan 0.000 0.452 34 K N -0.247 120.206 120.400 0.089 0.000 2.116 34 K HA 0.073 4.390 4.320 -0.005 0.000 0.203 34 K C 2.046 178.679 176.600 0.054 0.000 1.052 34 K CA 0.909 57.233 56.287 0.062 0.000 0.952 34 K CB -0.320 32.214 32.500 0.056 0.000 0.729 34 K HN 0.200 nan 8.250 nan 0.000 0.446 35 A N 1.681 124.554 122.820 0.089 0.000 1.902 35 A HA -0.119 4.198 4.320 -0.005 0.000 0.217 35 A C 2.416 179.981 177.584 -0.032 0.000 1.181 35 A CA 2.087 54.132 52.037 0.013 0.000 0.623 35 A CB -0.590 18.452 19.000 0.069 0.000 0.818 35 A HN 0.288 nan 8.150 nan 0.000 0.443 36 A N -0.247 122.609 122.820 0.061 0.000 1.902 36 A HA -0.190 4.127 4.320 -0.005 0.000 0.217 36 A C 1.926 179.533 177.584 0.040 0.000 1.181 36 A CA 1.713 53.793 52.037 0.072 0.000 0.623 36 A CB -0.543 18.528 19.000 0.118 0.000 0.818 36 A HN 0.649 nan 8.150 nan 0.000 0.443 37 E N -0.213 120.008 120.200 0.035 0.000 2.077 37 E HA -0.171 4.176 4.350 -0.005 0.000 0.193 37 E C 1.761 178.369 176.600 0.012 0.000 0.989 37 E CA 1.084 57.498 56.400 0.024 0.000 0.800 37 E CB -0.185 29.528 29.700 0.022 0.000 0.746 37 E HN 0.535 nan 8.360 nan 0.000 0.452 38 N N 0.707 119.408 118.700 0.003 0.000 2.142 38 N HA -0.109 4.629 4.740 -0.005 0.000 0.186 38 N C 1.887 177.395 175.510 -0.002 0.000 1.023 38 N CA 0.841 53.891 53.050 -0.001 0.000 0.852 38 N CB -0.160 38.317 38.487 -0.016 0.000 0.998 38 N HN 0.146 nan 8.380 nan 0.000 0.424 39 L N 0.366 121.576 121.223 -0.022 0.000 2.156 39 L HA 0.002 4.339 4.340 -0.005 0.000 0.208 39 L C 2.549 179.430 176.870 0.018 0.000 1.095 39 L CA 0.688 55.520 54.840 -0.013 0.000 0.770 39 L CB -0.189 41.845 42.059 -0.042 0.000 0.914 39 L HN 0.113 nan 8.230 nan 0.000 0.439 40 R N 0.133 120.646 120.500 0.023 0.000 2.092 40 R HA -0.152 4.185 4.340 -0.005 0.000 0.231 40 R C 1.621 177.931 176.300 0.017 0.000 1.119 40 R CA 1.553 57.670 56.100 0.029 0.000 0.970 40 R CB -0.014 30.305 30.300 0.031 0.000 0.864 40 R HN 0.296 nan 8.270 nan 0.000 0.440 41 D N 0.484 120.889 120.400 0.008 0.000 2.183 41 D HA -0.135 4.502 4.640 -0.005 0.000 0.203 41 D C 1.692 177.977 176.300 -0.024 0.000 0.969 41 D CA 0.472 54.467 54.000 -0.008 0.000 0.842 41 D CB -0.066 40.733 40.800 -0.001 0.000 0.957 41 D HN 0.115 nan 8.370 nan 0.000 0.484 42 L N 1.192 122.417 121.223 0.003 0.000 2.017 42 L HA -0.131 4.206 4.340 -0.005 0.000 0.208 42 L C 1.984 178.836 176.870 -0.030 0.000 1.073 42 L CA 1.858 56.698 54.840 -0.001 0.000 0.745 42 L CB -0.540 41.553 42.059 0.056 0.000 0.894 42 L HN -0.017 nan 8.230 nan 0.000 0.432 43 E N -0.694 119.514 120.200 0.015 0.000 2.077 43 E HA -0.254 4.093 4.350 -0.005 0.000 0.193 43 E C 2.343 178.966 176.600 0.039 0.000 0.989 43 E CA 1.092 57.520 56.400 0.046 0.000 0.800 43 E CB -0.055 29.681 29.700 0.061 0.000 0.746 43 E HN 0.469 nan 8.360 nan 0.000 0.452 44 R N -0.005 120.503 120.500 0.012 0.000 2.105 44 R HA -0.135 4.202 4.340 -0.005 0.000 0.239 44 R C 2.406 178.698 176.300 -0.013 0.000 1.135 44 R CA 1.456 57.562 56.100 0.009 0.000 0.967 44 R CB -0.206 30.086 30.300 -0.013 0.000 0.861 44 R HN 0.304 nan 8.270 nan 0.000 0.442 45 I N 0.365 120.866 120.570 -0.115 0.000 2.406 45 I HA -0.217 3.951 4.170 -0.005 0.000 0.249 45 I C 2.075 178.085 176.117 -0.178 0.000 1.122 45 I CA 0.849 62.012 61.300 -0.228 0.000 1.431 45 I CB -0.094 37.573 38.000 -0.556 0.000 1.087 45 I HN 0.121 nan 8.210 nan 0.000 0.424 46 L N 0.300 121.431 121.223 -0.153 0.000 2.046 46 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 46 L C 2.712 179.564 176.870 -0.031 0.000 1.077 46 L CA 1.534 56.359 54.840 -0.025 0.000 0.747 46 L CB -0.613 41.526 42.059 0.134 0.000 0.896 46 L HN 0.181 nan 8.230 nan 0.000 0.432 47 R N -0.918 119.601 120.500 0.031 0.000 2.115 47 R HA -0.155 4.182 4.340 -0.005 0.000 0.230 47 R C 2.255 178.504 176.300 -0.086 0.000 1.111 47 R CA 1.341 57.393 56.100 -0.080 0.000 0.976 47 R CB -0.390 29.970 30.300 0.100 0.000 0.870 47 R HN 0.214 nan 8.270 nan 0.000 0.445 48 F N 2.346 122.242 119.950 -0.090 0.000 2.102 48 F HA -0.167 4.358 4.527 -0.004 0.000 0.298 48 F C 1.707 177.549 175.800 0.071 0.000 1.105 48 F CA 1.492 59.489 58.000 -0.006 0.000 1.239 48 F CB -0.136 38.823 39.000 -0.067 0.000 0.991 48 F HN -0.075 nan 8.300 nan 0.000 0.474 49 N N 0.810 119.620 118.700 0.183 0.000 2.289 49 N HA -0.144 4.593 4.740 -0.005 0.000 0.184 49 N C 1.892 177.379 175.510 -0.038 0.000 1.016 49 N CA 1.279 54.454 53.050 0.208 0.000 0.872 49 N CB -0.732 37.859 38.487 0.173 0.000 0.973 49 N HN 0.454 nan 8.380 nan 0.000 0.433 50 A N 0.658 123.273 122.820 -0.341 0.000 1.898 50 A HA -0.105 4.212 4.320 -0.005 0.000 0.216 50 A C 1.802 179.188 177.584 -0.329 0.000 1.181 50 A CA 1.401 53.106 52.037 -0.554 0.000 0.620 50 A CB -0.302 17.833 19.000 -1.442 0.000 0.819 50 A HN 0.085 nan 8.150 nan 0.000 0.442 51 D N -1.392 118.840 120.400 -0.280 0.000 2.224 51 D HA -0.048 4.589 4.640 -0.005 0.000 0.205 51 D C 1.096 177.156 176.300 -0.400 0.000 0.965 51 D CA 0.905 54.737 54.000 -0.280 0.000 0.852 51 D CB -0.179 40.487 40.800 -0.224 0.000 0.947 51 D HN 0.634 nan 8.370 nan 0.000 0.494 52 H N -1.210 117.640 119.070 -0.367 0.000 2.755 52 H HA 0.275 4.828 4.556 -0.005 0.000 0.273 52 H C 0.660 175.714 175.328 -0.456 0.000 1.055 52 H CA 0.425 56.254 56.048 -0.365 0.000 1.191 52 H CB 1.228 30.743 29.762 -0.412 0.000 1.536 52 H HN 0.051 nan 8.280 nan 0.000 0.529 53 G N 1.569 110.203 108.800 -0.277 0.000 2.368 53 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.290 53 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.290 53 G C -0.726 173.871 174.900 -0.506 0.000 1.098 53 G CA -0.229 44.664 45.100 -0.344 0.000 1.073 53 G HN 0.187 nan 8.290 nan 0.000 0.511 54 F N -0.480 119.493 119.950 0.038 0.000 2.499 54 F HA 0.651 5.177 4.527 -0.002 0.000 0.333 54 F C 1.001 176.834 175.800 0.054 0.000 1.138 54 F CA -0.322 57.733 58.000 0.093 0.000 0.945 54 F CB 1.743 40.868 39.000 0.209 0.000 1.181 54 F HN 0.197 nan 8.300 nan 0.000 0.435 55 A N 2.804 125.746 122.820 0.203 0.000 2.021 55 A HA 0.303 4.620 4.320 -0.005 0.000 0.216 55 A C 0.316 177.977 177.584 0.129 0.000 1.163 55 A CA 0.854 52.969 52.037 0.131 0.000 0.676 55 A CB -0.054 18.993 19.000 0.079 0.000 0.818 55 A HN 0.515 nan 8.150 nan 0.000 0.453 56 L N -1.664 119.646 121.223 0.145 0.000 2.334 56 L HA 0.728 5.065 4.340 -0.005 0.000 0.272 56 L C -0.709 176.209 176.870 0.081 0.000 1.020 56 L CA -0.316 54.575 54.840 0.085 0.000 0.812 56 L CB 1.652 43.733 42.059 0.038 0.000 1.264 56 L HN 0.259 nan 8.230 nan 0.000 0.439 57 F N 1.826 121.677 119.950 -0.165 0.000 2.635 57 F HA 0.464 4.988 4.527 -0.005 0.000 0.314 57 F C -0.908 174.771 175.800 -0.201 0.000 1.119 57 F CA -0.820 57.010 58.000 -0.285 0.000 1.000 57 F CB 1.253 40.077 39.000 -0.294 0.000 1.278 57 F HN 0.406 nan 8.300 nan 0.000 0.446 58 R N 6.744 126.614 120.500 -1.050 0.000 2.294 58 R HA 0.629 4.967 4.340 -0.005 0.000 0.319 58 R C -1.101 174.493 176.300 -1.178 0.000 0.984 58 R CA -0.542 55.061 56.100 -0.829 0.000 0.861 58 R CB 0.804 30.799 30.300 -0.509 0.000 1.104 58 R HN 0.775 nan 8.270 nan 0.000 0.451 59 I N 3.305 123.488 120.570 -0.645 0.000 2.441 59 I HA 0.157 4.324 4.170 -0.005 0.000 0.287 59 I C 1.232 177.187 176.117 -0.270 0.000 1.049 59 I CA -0.143 60.925 61.300 -0.385 0.000 1.381 59 I CB 1.411 39.308 38.000 -0.171 0.000 1.409 59 I HN 0.700 nan 8.210 nan 0.000 0.523 60 G N 4.293 112.994 108.800 -0.166 0.000 2.491 60 G HA2 0.010 3.967 3.960 -0.005 0.000 0.238 60 G HA3 0.010 3.967 3.960 -0.005 0.000 0.238 60 G C 0.624 175.467 174.900 -0.094 0.000 1.277 60 G CA -0.405 44.643 45.100 -0.086 0.000 0.851 60 G HN 0.658 nan 8.290 nan 0.000 0.573 61 Q N 0.595 120.326 119.800 -0.115 0.000 2.291 61 Q HA -0.100 4.238 4.340 -0.005 0.000 0.206 61 Q C 1.282 177.146 176.000 -0.228 0.000 0.976 61 Q CA 1.257 56.953 55.803 -0.179 0.000 0.875 61 Q CB -0.005 28.583 28.738 -0.250 0.000 0.927 61 Q HN 0.847 nan 8.270 nan 0.000 0.450 62 H N -0.478 118.559 119.070 -0.055 0.000 2.537 62 H HA 0.073 4.626 4.556 -0.005 0.000 0.295 62 H C 1.425 176.679 175.328 -0.123 0.000 1.054 62 H CA -0.365 55.601 56.048 -0.138 0.000 1.156 62 H CB 0.203 29.863 29.762 -0.170 0.000 1.468 62 H HN 0.030 nan 8.280 nan 0.000 0.551 63 L N 0.508 121.722 121.223 -0.016 0.000 1.956 63 L HA -0.120 4.217 4.340 -0.005 0.000 0.216 63 L C 0.401 177.207 176.870 -0.107 0.000 1.073 63 L CA 1.675 56.484 54.840 -0.051 0.000 0.762 63 L CB 0.055 42.071 42.059 -0.072 0.000 0.889 63 L HN 0.179 nan 8.230 nan 0.000 0.433 64 I N 1.033 121.497 120.570 -0.176 0.000 2.306 64 I HA 0.279 4.446 4.170 -0.005 0.000 0.288 64 I C -2.243 173.691 176.117 -0.304 0.000 1.036 64 I CA -2.364 58.766 61.300 -0.283 0.000 1.221 64 I CB 0.011 37.647 38.000 -0.606 0.000 1.385 64 I HN 0.063 nan 8.210 nan 0.000 0.472 65 P HA 0.131 nan 4.420 nan 0.000 0.267 65 P C -0.222 177.032 177.300 -0.076 0.000 1.209 65 P CA 0.010 62.985 63.100 -0.207 0.000 0.763 65 P CB 0.060 31.684 31.700 -0.126 0.000 0.816 66 F N 0.609 120.549 119.950 -0.017 0.000 3.100 66 F HA -0.283 4.242 4.527 -0.004 0.000 0.283 66 F C 1.620 177.331 175.800 -0.149 0.000 0.900 66 F CA 0.723 58.716 58.000 -0.013 0.000 1.010 66 F CB -2.561 36.495 39.000 0.092 0.000 1.029 66 F HN 0.389 nan 8.300 nan 0.000 0.637 67 A N -0.164 122.272 122.820 -0.640 0.000 2.015 67 A HA -0.076 4.241 4.320 -0.005 0.000 0.219 67 A C 2.176 179.333 177.584 -0.713 0.000 1.163 67 A CA 1.639 52.906 52.037 -1.283 0.000 0.646 67 A CB -0.564 17.197 19.000 -2.066 0.000 0.806 67 A HN 0.667 nan 8.150 nan 0.000 0.448 68 S N -1.378 114.000 115.700 -0.535 0.000 2.562 68 S HA 0.008 4.475 4.470 -0.005 0.000 0.221 68 S C 0.750 175.364 174.600 0.024 0.000 0.975 68 S CA -0.208 57.898 58.200 -0.156 0.000 0.918 68 S CB -0.470 62.681 63.200 -0.081 0.000 0.772 68 S HN 0.611 nan 8.310 nan 0.000 0.531 69 H N 2.781 121.861 119.070 0.017 0.000 2.646 69 H HA 0.256 4.809 4.556 -0.005 0.000 0.325 69 H C -1.972 173.424 175.328 0.115 0.000 1.075 69 H CA -1.551 54.549 56.048 0.087 0.000 1.421 69 H CB 1.580 31.415 29.762 0.122 0.000 1.461 69 H HN 0.025 nan 8.280 nan 0.000 0.525 70 P HA -0.123 nan 4.420 nan 0.000 0.220 70 P C 1.390 178.810 177.300 0.199 0.000 1.144 70 P CA 0.966 64.103 63.100 0.062 0.000 0.800 70 P CB 0.231 31.900 31.700 -0.053 0.000 0.772 71 L N -2.936 118.521 121.223 0.390 0.000 2.599 71 L HA 0.085 4.422 4.340 -0.005 0.000 0.230 71 L C 0.855 177.848 176.870 0.204 0.000 1.141 71 L CA -0.483 54.516 54.840 0.265 0.000 0.877 71 L CB -0.534 41.650 42.059 0.207 0.000 1.009 71 L HN -0.050 nan 8.230 nan 0.000 0.447 72 F N 3.536 123.565 119.950 0.132 0.000 2.571 72 F HA 0.056 4.580 4.527 -0.004 0.000 0.390 72 F C -0.746 175.098 175.800 0.072 0.000 1.043 72 F CA -1.721 56.327 58.000 0.079 0.000 1.164 72 F CB 0.568 39.603 39.000 0.059 0.000 1.049 72 F HN -0.057 nan 8.300 nan 0.000 0.552 73 P HA -0.142 nan 4.420 nan 0.000 0.220 73 P C -0.854 176.530 177.300 0.139 0.000 1.148 73 P CA 1.471 64.556 63.100 -0.025 0.000 0.803 73 P CB -0.134 31.552 31.700 -0.023 0.000 0.782 74 Y N -2.326 117.997 120.300 0.038 0.000 2.669 74 Y HA 0.691 5.238 4.550 -0.005 0.000 0.335 74 Y C -0.689 175.444 175.900 0.388 0.000 1.116 74 Y CA -2.077 56.126 58.100 0.172 0.000 1.081 74 Y CB -0.077 38.439 38.460 0.092 0.000 1.297 74 Y HN -0.403 nan 8.280 nan 0.000 0.484 75 D N 2.568 123.181 120.400 0.354 0.000 2.402 75 D HA 0.032 4.669 4.640 -0.005 0.000 0.235 75 D C 0.730 177.159 176.300 0.215 0.000 1.226 75 D CA -0.629 53.467 54.000 0.161 0.000 0.918 75 D CB 0.039 40.876 40.800 0.062 0.000 1.043 75 D HN 0.751 nan 8.370 nan 0.000 0.506 76 W N 3.407 124.774 121.300 0.112 0.000 2.436 76 W HA -0.035 4.622 4.660 -0.005 0.000 0.284 76 W C 0.904 177.555 176.519 0.221 0.000 1.225 76 W CA 0.166 57.644 57.345 0.222 0.000 1.271 76 W CB -0.455 29.043 29.460 0.063 0.000 1.114 76 W HN 0.333 nan 8.180 nan 0.000 0.559 77 E N 0.857 120.628 120.200 -0.715 0.000 2.077 77 E HA -0.118 4.230 4.350 -0.005 0.000 0.193 77 E C 2.651 179.136 176.600 -0.192 0.000 0.989 77 E CA 1.663 57.670 56.400 -0.655 0.000 0.800 77 E CB -0.483 28.722 29.700 -0.825 0.000 0.746 77 E HN 0.418 nan 8.360 nan 0.000 0.452 78 G N 0.791 109.513 108.800 -0.130 0.000 2.396 78 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.214 78 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.214 78 G C 1.649 176.531 174.900 -0.031 0.000 1.166 78 G CA 0.594 45.662 45.100 -0.054 0.000 0.793 78 G HN 0.319 nan 8.290 nan 0.000 0.533 79 A N -0.401 122.389 122.820 -0.050 0.000 2.015 79 A HA 0.162 4.479 4.320 -0.005 0.000 0.219 79 A C 1.747 179.133 177.584 -0.330 0.000 1.163 79 A CA 1.114 53.006 52.037 -0.241 0.000 0.646 79 A CB -0.303 18.479 19.000 -0.363 0.000 0.806 79 A HN 0.434 nan 8.150 nan 0.000 0.448 80 Y N -0.469 119.959 120.300 0.213 0.000 2.527 80 Y HA 0.147 4.695 4.550 -0.005 0.000 0.247 80 Y C 1.826 177.816 175.900 0.151 0.000 1.138 80 Y CA -0.191 58.035 58.100 0.209 0.000 1.228 80 Y CB -0.185 38.459 38.460 0.307 0.000 1.252 80 Y HN 0.618 nan 8.280 nan 0.000 0.531 81 E N 0.813 121.131 120.200 0.197 0.000 2.118 81 E HA -0.277 4.070 4.350 -0.005 0.000 0.195 81 E C 1.675 178.341 176.600 0.110 0.000 0.992 81 E CA 1.862 58.335 56.400 0.122 0.000 0.804 81 E CB -0.199 29.527 29.700 0.044 0.000 0.741 81 E HN 0.572 nan 8.360 nan 0.000 0.458 82 E N 0.828 121.089 120.200 0.103 0.000 2.072 82 E HA -0.219 4.128 4.350 -0.005 0.000 0.190 82 E C 2.122 178.782 176.600 0.100 0.000 0.982 82 E CA 1.153 57.602 56.400 0.082 0.000 0.803 82 E CB 0.087 29.826 29.700 0.065 0.000 0.755 82 E HN 0.433 nan 8.360 nan 0.000 0.453 83 E N 0.082 120.370 120.200 0.147 0.000 2.112 83 E HA -0.110 4.237 4.350 -0.005 0.000 0.190 83 E C 2.123 178.799 176.600 0.127 0.000 0.979 83 E CA 0.347 56.834 56.400 0.145 0.000 0.814 83 E CB 0.083 29.904 29.700 0.202 0.000 0.762 83 E HN 0.246 nan 8.360 nan 0.000 0.460 84 L N 0.381 121.695 121.223 0.152 0.000 2.141 84 L HA -0.084 4.253 4.340 -0.005 0.000 0.209 84 L C 2.528 179.448 176.870 0.083 0.000 1.094 84 L CA 0.934 55.846 54.840 0.120 0.000 0.763 84 L CB -0.296 41.858 42.059 0.158 0.000 0.908 84 L HN 0.211 nan 8.230 nan 0.000 0.437 85 A N -0.063 122.804 122.820 0.078 0.000 1.929 85 A HA -0.188 4.129 4.320 -0.005 0.000 0.216 85 A C 2.469 180.075 177.584 0.037 0.000 1.176 85 A CA 1.256 53.324 52.037 0.052 0.000 0.628 85 A CB -0.471 18.556 19.000 0.046 0.000 0.816 85 A HN 0.312 nan 8.150 nan 0.000 0.444 86 R N -0.244 120.282 120.500 0.043 0.000 2.092 86 R HA -0.045 4.292 4.340 -0.005 0.000 0.231 86 R C 1.873 178.185 176.300 0.020 0.000 1.119 86 R CA 1.428 57.544 56.100 0.028 0.000 0.970 86 R CB -0.377 29.947 30.300 0.040 0.000 0.864 86 R HN 0.515 nan 8.270 nan 0.000 0.440 87 L N -0.398 120.849 121.223 0.040 0.000 2.056 87 L HA -0.043 4.294 4.340 -0.005 0.000 0.207 87 L C 2.558 179.445 176.870 0.028 0.000 1.078 87 L CA 1.452 56.317 54.840 0.041 0.000 0.749 87 L CB -0.566 41.527 42.059 0.058 0.000 0.901 87 L HN 0.390 nan 8.230 nan 0.000 0.433 88 G N -0.898 107.919 108.800 0.028 0.000 2.448 88 G HA2 -0.146 3.812 3.960 -0.005 0.000 0.218 88 G HA3 -0.146 3.812 3.960 -0.005 0.000 0.218 88 G C 1.736 176.632 174.900 -0.006 0.000 1.135 88 G CA 0.695 45.808 45.100 0.021 0.000 0.784 88 G HN 0.446 nan 8.290 nan 0.000 0.543 89 A N 0.673 123.479 122.820 -0.024 0.000 1.877 89 A HA 0.073 4.390 4.320 -0.005 0.000 0.216 89 A C 2.313 179.814 177.584 -0.139 0.000 1.186 89 A CA 1.295 53.296 52.037 -0.060 0.000 0.620 89 A CB -0.449 18.521 19.000 -0.049 0.000 0.822 89 A HN 0.273 nan 8.150 nan 0.000 0.443 90 L N -0.209 120.911 121.223 -0.172 0.000 2.012 90 L HA -0.185 4.152 4.340 -0.005 0.000 0.210 90 L C 3.014 179.653 176.870 -0.385 0.000 1.073 90 L CA 2.024 56.630 54.840 -0.389 0.000 0.748 90 L CB -1.219 40.714 42.059 -0.210 0.000 0.891 90 L HN 0.423 nan 8.230 nan 0.000 0.431 91 A N -0.836 121.944 122.820 -0.067 0.000 1.883 91 A HA -0.247 4.071 4.320 -0.005 0.000 0.217 91 A C 2.473 180.083 177.584 0.043 0.000 1.186 91 A CA 1.896 53.977 52.037 0.074 0.000 0.624 91 A CB -0.485 18.566 19.000 0.084 0.000 0.822 91 A HN 0.399 nan 8.150 nan 0.000 0.444 92 R N -0.815 119.675 120.500 -0.017 0.000 2.092 92 R HA -0.009 4.328 4.340 -0.005 0.000 0.231 92 R C 2.481 178.758 176.300 -0.038 0.000 1.119 92 R CA 1.062 57.157 56.100 -0.009 0.000 0.970 92 R CB -0.424 29.868 30.300 -0.013 0.000 0.864 92 R HN 0.517 nan 8.270 nan 0.000 0.440 93 A N 0.624 123.357 122.820 -0.145 0.000 1.933 93 A HA -0.134 4.183 4.320 -0.005 0.000 0.218 93 A C 1.618 179.139 177.584 -0.104 0.000 1.175 93 A CA 1.200 53.122 52.037 -0.192 0.000 0.628 93 A CB -0.416 18.373 19.000 -0.351 0.000 0.814 93 A HN 0.187 nan 8.150 nan 0.000 0.444 94 F N -0.576 119.385 119.950 0.018 0.000 2.558 94 F HA 0.287 4.811 4.527 -0.005 0.000 0.298 94 F C 1.926 177.737 175.800 0.018 0.000 1.119 94 F CA 0.116 58.127 58.000 0.018 0.000 1.451 94 F CB -0.795 38.220 39.000 0.025 0.000 1.091 94 F HN 0.361 nan 8.300 nan 0.000 0.563 95 G N 1.122 110.022 108.800 0.167 0.000 2.225 95 G HA2 -0.276 3.682 3.960 -0.005 0.000 0.264 95 G HA3 -0.276 3.682 3.960 -0.005 0.000 0.264 95 G C 0.037 175.006 174.900 0.115 0.000 1.060 95 G CA -0.237 44.927 45.100 0.107 0.000 0.833 95 G HN 0.394 nan 8.290 nan 0.000 0.498 96 Q N -0.972 118.915 119.800 0.145 0.000 2.222 96 Q HA 0.587 4.924 4.340 -0.005 0.000 0.252 96 Q C 0.484 176.543 176.000 0.097 0.000 0.926 96 Q CA -0.665 55.219 55.803 0.134 0.000 0.899 96 Q CB 1.452 30.297 28.738 0.179 0.000 1.250 96 Q HN 0.363 nan 8.270 nan 0.000 0.441 97 R N 2.274 122.822 120.500 0.080 0.000 2.338 97 R HA 0.452 4.790 4.340 -0.005 0.000 0.317 97 R C -1.241 175.091 176.300 0.052 0.000 0.968 97 R CA -0.325 55.808 56.100 0.055 0.000 0.849 97 R CB 0.584 30.900 30.300 0.027 0.000 1.128 97 R HN 0.547 nan 8.270 nan 0.000 0.448 98 L N 2.784 124.032 121.223 0.042 0.000 2.331 98 L HA 0.575 4.913 4.340 -0.005 0.000 0.275 98 L C -0.104 176.742 176.870 -0.041 0.000 1.022 98 L CA -0.555 54.292 54.840 0.012 0.000 0.812 98 L CB 1.972 44.045 42.059 0.023 0.000 1.257 98 L HN 0.796 nan 8.230 nan 0.000 0.435 99 S N 1.655 117.290 115.700 -0.108 0.000 2.638 99 S HA 0.808 5.276 4.470 -0.005 0.000 0.274 99 S C -0.974 173.517 174.600 -0.182 0.000 1.157 99 S CA -0.993 57.135 58.200 -0.119 0.000 0.826 99 S CB 2.196 65.343 63.200 -0.087 0.000 1.139 99 S HN 0.519 nan 8.310 nan 0.000 0.474 100 M N 1.557 121.064 119.600 -0.156 0.000 2.378 100 M HA 0.356 4.833 4.480 -0.005 0.000 0.289 100 M C -1.763 174.477 176.300 -0.100 0.000 1.136 100 M CA -0.270 54.928 55.300 -0.170 0.000 0.917 100 M CB 2.488 34.949 32.600 -0.231 0.000 1.669 100 M HN 1.038 nan 8.290 nan 0.000 0.461 101 H N 3.205 122.171 119.070 -0.174 0.000 2.866 101 H HA 0.465 5.018 4.556 -0.005 0.000 0.287 101 H C -2.598 172.646 175.328 -0.140 0.000 1.106 101 H CA -1.407 54.554 56.048 -0.144 0.000 1.396 101 H CB 1.200 30.889 29.762 -0.120 0.000 1.469 101 H HN 0.237 nan 8.280 nan 0.000 0.500 102 P HA 0.106 nan 4.420 nan 0.000 0.269 102 P C 0.568 177.754 177.300 -0.190 0.000 1.209 102 P CA -0.072 62.902 63.100 -0.211 0.000 0.776 102 P CB 0.895 32.436 31.700 -0.264 0.000 0.876 103 G N 1.572 110.252 108.800 -0.200 0.000 2.699 103 G HA2 0.068 4.025 3.960 -0.005 0.000 0.246 103 G HA3 0.068 4.025 3.960 -0.005 0.000 0.246 103 G C 0.632 175.410 174.900 -0.204 0.000 1.219 103 G CA -0.352 44.694 45.100 -0.091 0.000 0.866 103 G HN 0.539 nan 8.290 nan 0.000 0.572 104 Q N -0.745 119.093 119.800 0.063 0.000 2.500 104 Q HA -0.093 4.244 4.340 -0.005 0.000 0.213 104 Q C 1.445 177.504 176.000 0.098 0.000 0.974 104 Q CA 1.737 57.608 55.803 0.114 0.000 0.918 104 Q CB -0.566 28.295 28.738 0.205 0.000 0.980 104 Q HN 0.851 nan 8.270 nan 0.000 0.505 105 Y N -2.259 118.108 120.300 0.112 0.000 2.482 105 Y HA 0.420 4.967 4.550 -0.005 0.000 0.270 105 Y C 0.027 175.989 175.900 0.104 0.000 1.152 105 Y CA -0.765 57.401 58.100 0.109 0.000 1.292 105 Y CB 0.134 38.654 38.460 0.100 0.000 1.070 105 Y HN -0.104 nan 8.280 nan 0.000 0.528 106 V N 3.257 122.860 119.914 -0.518 0.000 2.387 106 V HA 0.072 4.189 4.120 -0.005 0.000 0.260 106 V C -0.664 175.405 176.094 -0.041 0.000 1.054 106 V CA 0.059 62.196 62.300 -0.272 0.000 0.967 106 V CB -0.202 31.401 31.823 -0.367 0.000 1.036 106 V HN 0.420 nan 8.190 nan 0.000 0.481 107 N N 6.102 124.840 118.700 0.065 0.000 2.762 107 N HA 0.380 5.117 4.740 -0.005 0.000 0.252 107 N C -2.152 173.447 175.510 0.147 0.000 1.269 107 N CA -1.144 52.001 53.050 0.158 0.000 0.799 107 N CB 2.038 40.658 38.487 0.222 0.000 1.173 107 N HN 0.247 nan 8.380 nan 0.000 0.516 108 P HA 0.011 nan 4.420 nan 0.000 0.222 108 P C 0.825 178.156 177.300 0.053 0.000 1.147 108 P CA 0.739 63.834 63.100 -0.008 0.000 0.790 108 P CB 0.304 31.858 31.700 -0.243 0.000 0.780 109 G N -0.670 108.293 108.800 0.272 0.000 3.782 109 G HA2 0.140 4.097 3.960 -0.005 0.000 0.288 109 G HA3 0.140 4.097 3.960 -0.005 0.000 0.288 109 G C -0.005 175.033 174.900 0.230 0.000 1.300 109 G CA 0.043 45.317 45.100 0.290 0.000 1.261 109 G HN 0.190 nan 8.290 nan 0.000 0.591 110 S N 0.668 116.433 115.700 0.107 0.000 2.586 110 S HA 0.453 4.920 4.470 -0.005 0.000 0.274 110 S C -0.746 173.749 174.600 -0.174 0.000 1.281 110 S CA -1.441 56.714 58.200 -0.075 0.000 1.035 110 S CB 1.728 64.916 63.200 -0.020 0.000 0.962 110 S HN 0.136 nan 8.310 nan 0.000 0.512 111 P HA 0.044 nan 4.420 nan 0.000 0.233 111 P C -0.192 177.019 177.300 -0.148 0.000 1.167 111 P CA 0.408 63.370 63.100 -0.230 0.000 0.770 111 P CB -0.021 31.500 31.700 -0.300 0.000 0.837 112 D N 1.198 121.510 120.400 -0.146 0.000 2.313 112 D HA 0.110 4.747 4.640 -0.005 0.000 0.239 112 D C -1.368 174.907 176.300 -0.041 0.000 1.142 112 D CA -2.262 51.694 54.000 -0.075 0.000 0.847 112 D CB 1.811 42.577 40.800 -0.056 0.000 1.082 112 D HN 0.007 nan 8.370 nan 0.000 0.480 113 P HA -0.109 nan 4.420 nan 0.000 0.223 113 P C 1.014 178.309 177.300 -0.009 0.000 1.151 113 P CA 0.711 63.800 63.100 -0.019 0.000 0.787 113 P CB 0.579 32.269 31.700 -0.017 0.000 0.788 114 E N 0.087 120.284 120.200 -0.004 0.000 2.158 114 E HA -0.060 4.288 4.350 -0.005 0.000 0.191 114 E C 1.819 178.431 176.600 0.019 0.000 0.982 114 E CA 0.602 57.005 56.400 0.006 0.000 0.823 114 E CB -0.029 29.677 29.700 0.009 0.000 0.766 114 E HN -0.025 nan 8.360 nan 0.000 0.468 115 V N 0.613 120.542 119.914 0.025 0.000 2.453 115 V HA -0.172 3.945 4.120 -0.005 0.000 0.247 115 V C 2.363 178.486 176.094 0.048 0.000 1.048 115 V CA 0.991 63.322 62.300 0.052 0.000 1.049 115 V CB 0.041 31.900 31.823 0.061 0.000 0.672 115 V HN 0.166 nan 8.190 nan 0.000 0.457 116 V N -0.092 119.835 119.914 0.021 0.000 2.427 116 V HA -0.251 3.866 4.120 -0.005 0.000 0.248 116 V C 2.415 178.510 176.094 0.002 0.000 1.051 116 V CA 2.080 64.385 62.300 0.008 0.000 1.048 116 V CB -0.493 31.324 31.823 -0.010 0.000 0.666 116 V HN 0.611 nan 8.190 nan 0.000 0.456 117 E N -0.298 119.904 120.200 0.003 0.000 2.150 117 E HA -0.188 4.159 4.350 -0.005 0.000 0.193 117 E C 2.522 179.125 176.600 0.005 0.000 0.985 117 E CA 0.768 57.166 56.400 -0.003 0.000 0.814 117 E CB 0.070 29.765 29.700 -0.008 0.000 0.752 117 E HN 0.401 nan 8.360 nan 0.000 0.466 118 R N -0.091 120.424 120.500 0.025 0.000 2.062 118 R HA -0.012 4.325 4.340 -0.005 0.000 0.229 118 R C 2.505 178.842 176.300 0.061 0.000 1.128 118 R CA 1.111 57.241 56.100 0.050 0.000 0.960 118 R CB -0.445 29.910 30.300 0.093 0.000 0.855 118 R HN 0.085 nan 8.270 nan 0.000 0.432 119 S N 1.677 117.408 115.700 0.052 0.000 2.359 119 S HA -0.112 4.356 4.470 -0.005 0.000 0.224 119 S C 2.117 176.716 174.600 -0.003 0.000 1.035 119 S CA 1.138 59.352 58.200 0.023 0.000 1.018 119 S CB -0.302 62.908 63.200 0.016 0.000 0.876 119 S HN 0.213 nan 8.310 nan 0.000 0.448 120 L N 1.101 122.317 121.223 -0.011 0.000 2.083 120 L HA -0.137 4.200 4.340 -0.005 0.000 0.209 120 L C 2.807 179.682 176.870 0.008 0.000 1.083 120 L CA 1.135 55.962 54.840 -0.022 0.000 0.752 120 L CB -0.729 41.310 42.059 -0.032 0.000 0.899 120 L HN 0.334 nan 8.230 nan 0.000 0.433 121 A N 0.021 122.856 122.820 0.025 0.000 1.902 121 A HA -0.269 4.048 4.320 -0.005 0.000 0.217 121 A C 2.204 179.844 177.584 0.094 0.000 1.181 121 A CA 2.018 54.085 52.037 0.050 0.000 0.623 121 A CB -0.468 18.550 19.000 0.030 0.000 0.818 121 A HN 0.403 nan 8.150 nan 0.000 0.443 122 E N 0.028 120.281 120.200 0.089 0.000 2.106 122 E HA -0.084 4.263 4.350 -0.005 0.000 0.192 122 E C 1.811 178.472 176.600 0.103 0.000 0.984 122 E CA 1.054 57.538 56.400 0.139 0.000 0.806 122 E CB -0.318 29.436 29.700 0.090 0.000 0.750 122 E HN 0.607 nan 8.360 nan 0.000 0.458 123 L N -0.189 121.046 121.223 0.021 0.000 2.109 123 L HA -0.034 4.303 4.340 -0.005 0.000 0.207 123 L C 2.607 179.470 176.870 -0.011 0.000 1.086 123 L CA 0.999 55.820 54.840 -0.032 0.000 0.760 123 L CB -0.287 41.737 42.059 -0.059 0.000 0.910 123 L HN 0.075 nan 8.230 nan 0.000 0.437 124 R N -0.894 119.628 120.500 0.038 0.000 2.115 124 R HA -0.204 4.133 4.340 -0.005 0.000 0.230 124 R C 2.306 178.680 176.300 0.123 0.000 1.111 124 R CA 1.594 57.733 56.100 0.065 0.000 0.976 124 R CB -0.443 29.899 30.300 0.070 0.000 0.870 124 R HN 0.332 nan 8.270 nan 0.000 0.445 125 Y N 1.326 121.649 120.300 0.039 0.000 2.163 125 Y HA -0.136 4.411 4.550 -0.004 0.000 0.288 125 Y C 2.170 178.068 175.900 -0.003 0.000 1.136 125 Y CA 1.445 59.586 58.100 0.068 0.000 1.147 125 Y CB -0.428 38.006 38.460 -0.043 0.000 0.987 125 Y HN -0.138 nan 8.280 nan 0.000 0.509 126 S N 1.008 116.382 115.700 -0.544 0.000 2.356 126 S HA -0.184 4.283 4.470 -0.005 0.000 0.223 126 S C 2.331 176.687 174.600 -0.406 0.000 1.032 126 S CA 1.307 59.121 58.200 -0.644 0.000 1.005 126 S CB -1.000 61.952 63.200 -0.413 0.000 0.867 126 S HN 0.680 nan 8.310 nan 0.000 0.449 127 A N 1.893 124.574 122.820 -0.231 0.000 1.902 127 A HA -0.120 4.198 4.320 -0.005 0.000 0.217 127 A C 2.091 179.592 177.584 -0.138 0.000 1.181 127 A CA 1.880 53.809 52.037 -0.180 0.000 0.623 127 A CB -0.550 18.480 19.000 0.050 0.000 0.818 127 A HN 0.338 nan 8.150 nan 0.000 0.443 128 R N -0.478 120.012 120.500 -0.016 0.000 2.096 128 R HA -0.081 4.256 4.340 -0.005 0.000 0.235 128 R C 1.849 178.202 176.300 0.089 0.000 1.127 128 R CA 1.621 57.767 56.100 0.077 0.000 0.968 128 R CB -0.938 29.471 30.300 0.183 0.000 0.861 128 R HN 0.416 nan 8.270 nan 0.000 0.440 129 L N 0.155 121.397 121.223 0.033 0.000 2.017 129 L HA -0.052 4.285 4.340 -0.005 0.000 0.208 129 L C 1.983 178.784 176.870 -0.115 0.000 1.073 129 L CA 1.711 56.547 54.840 -0.008 0.000 0.745 129 L CB -0.485 41.384 42.059 -0.315 0.000 0.894 129 L HN 0.283 nan 8.230 nan 0.000 0.432 130 L N -1.493 119.552 121.223 -0.298 0.000 2.083 130 L HA -0.206 4.132 4.340 -0.005 0.000 0.209 130 L C 2.490 179.215 176.870 -0.242 0.000 1.083 130 L CA 1.251 55.845 54.840 -0.410 0.000 0.752 130 L CB -0.651 40.849 42.059 -0.931 0.000 0.899 130 L HN 0.215 nan 8.230 nan 0.000 0.433 131 S N -0.048 115.571 115.700 -0.134 0.000 2.368 131 S HA -0.104 4.363 4.470 -0.005 0.000 0.225 131 S C 1.923 176.555 174.600 0.053 0.000 1.030 131 S CA 1.151 59.392 58.200 0.069 0.000 0.999 131 S CB -0.198 63.070 63.200 0.113 0.000 0.844 131 S HN 0.300 nan 8.310 nan 0.000 0.459 132 L N 1.046 122.296 121.223 0.045 0.000 2.291 132 L HA 0.067 4.404 4.340 -0.005 0.000 0.214 132 L C 1.740 178.647 176.870 0.061 0.000 1.120 132 L CA 0.741 55.620 54.840 0.065 0.000 0.799 132 L CB -0.384 41.742 42.059 0.113 0.000 0.925 132 L HN 0.344 nan 8.230 nan 0.000 0.446 133 I N -0.740 119.852 120.570 0.037 0.000 3.226 133 I HA 0.081 4.249 4.170 -0.005 0.000 0.277 133 I C 1.390 177.527 176.117 0.033 0.000 1.243 133 I CA 0.663 61.982 61.300 0.031 0.000 1.459 133 I CB -0.633 37.371 38.000 0.007 0.000 1.093 133 I HN 0.371 nan 8.210 nan 0.000 0.453 134 G N 2.381 111.206 108.800 0.042 0.000 2.256 134 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.272 134 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.272 134 G C 0.257 175.201 174.900 0.073 0.000 1.076 134 G CA 0.126 45.263 45.100 0.062 0.000 0.882 134 G HN 0.619 nan 8.290 nan 0.000 0.497 135 A N -0.436 122.429 122.820 0.076 0.000 2.506 135 A HA 0.721 5.038 4.320 -0.005 0.000 0.320 135 A C 0.953 178.672 177.584 0.224 0.000 1.424 135 A CA 0.681 52.774 52.037 0.093 0.000 1.044 135 A CB 0.474 19.482 19.000 0.014 0.000 1.140 135 A HN 0.465 nan 8.150 nan 0.000 0.538 136 E N 1.543 121.842 120.200 0.164 0.000 2.340 136 E HA -0.061 4.286 4.350 -0.005 0.000 0.194 136 E C 0.626 177.300 176.600 0.123 0.000 0.996 136 E CA 1.253 57.742 56.400 0.149 0.000 0.869 136 E CB 0.310 30.056 29.700 0.075 0.000 0.835 136 E HN 0.763 nan 8.360 nan 0.000 0.493 137 D N -1.021 119.453 120.400 0.124 0.000 2.368 137 D HA 0.121 4.758 4.640 -0.005 0.000 0.218 137 D C 0.762 177.157 176.300 0.159 0.000 1.112 137 D CA -0.142 53.929 54.000 0.118 0.000 0.834 137 D CB -0.407 40.440 40.800 0.079 0.000 0.953 137 D HN 0.085 nan 8.370 nan 0.000 0.505 138 G N 0.092 109.021 108.800 0.216 0.000 2.491 138 G HA2 0.391 4.348 3.960 -0.005 0.000 0.238 138 G HA3 0.391 4.348 3.960 -0.005 0.000 0.238 138 G C -0.196 174.860 174.900 0.261 0.000 1.277 138 G CA -0.232 44.982 45.100 0.191 0.000 0.851 138 G HN 0.117 nan 8.290 nan 0.000 0.573 139 V N 2.254 122.249 119.914 0.135 0.000 2.604 139 V HA 0.418 4.535 4.120 -0.005 0.000 0.305 139 V C -0.478 175.648 176.094 0.054 0.000 1.043 139 V CA -0.885 61.507 62.300 0.153 0.000 0.888 139 V CB 1.750 33.678 31.823 0.175 0.000 0.995 139 V HN 0.616 nan 8.190 nan 0.000 0.429 140 L N 5.906 127.168 121.223 0.065 0.000 2.387 140 L HA 0.552 4.889 4.340 -0.005 0.000 0.259 140 L C -0.310 176.537 176.870 -0.039 0.000 1.050 140 L CA -0.034 54.791 54.840 -0.025 0.000 0.922 140 L CB 1.074 43.120 42.059 -0.023 0.000 1.280 140 L HN 0.493 nan 8.230 nan 0.000 0.449 141 V N 4.924 124.805 119.914 -0.056 0.000 2.614 141 V HA 0.397 4.515 4.120 -0.005 0.000 0.291 141 V C -0.026 175.866 176.094 -0.337 0.000 1.049 141 V CA -0.283 61.976 62.300 -0.067 0.000 1.038 141 V CB 1.271 33.165 31.823 0.119 0.000 0.980 141 V HN 0.613 nan 8.190 nan 0.000 0.481 142 L N 4.011 125.085 121.223 -0.247 0.000 2.472 142 L HA 0.543 4.881 4.340 -0.005 0.000 0.260 142 L C -0.510 176.281 176.870 -0.131 0.000 0.963 142 L CA -0.145 54.519 54.840 -0.293 0.000 0.829 142 L CB 2.290 44.289 42.059 -0.100 0.000 1.348 142 L HN 0.716 nan 8.230 nan 0.000 0.408 143 H N 3.387 122.393 119.070 -0.106 0.000 2.505 143 H HA 0.276 4.829 4.556 -0.005 0.000 0.351 143 H C 0.361 175.534 175.328 -0.258 0.000 1.151 143 H CA -0.765 55.218 56.048 -0.109 0.000 1.339 143 H CB 1.407 31.152 29.762 -0.028 0.000 1.483 143 H HN 0.517 nan 8.280 nan 0.000 0.558 144 L N 1.896 122.861 121.223 -0.429 0.000 2.622 144 L HA 0.053 4.390 4.340 -0.005 0.000 0.233 144 L C 1.367 177.847 176.870 -0.651 0.000 1.156 144 L CA 1.324 55.479 54.840 -1.142 0.000 0.866 144 L CB -0.832 40.053 42.059 -1.957 0.000 0.980 144 L HN 1.041 nan 8.230 nan 0.000 0.448 145 G N -1.353 107.374 108.800 -0.121 0.000 2.645 145 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.239 145 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.239 145 G C 0.409 175.442 174.900 0.221 0.000 1.331 145 G CA -0.622 44.540 45.100 0.103 0.000 0.890 145 G HN 0.565 nan 8.290 nan 0.000 0.572 146 G N -1.406 107.443 108.800 0.081 0.000 2.684 146 G HA2 0.625 4.582 3.960 -0.005 0.000 0.255 146 G HA3 0.625 4.582 3.960 -0.005 0.000 0.255 146 G C 1.098 175.814 174.900 -0.307 0.000 1.219 146 G CA 1.216 46.102 45.100 -0.356 0.000 0.901 146 G HN 2.009 nan 8.290 nan 0.000 0.548 147 A N -1.093 121.409 122.820 -0.531 0.000 2.013 147 A HA 0.411 4.728 4.320 -0.005 0.000 0.204 147 A C 0.416 177.958 177.584 -0.069 0.000 1.262 147 A CA 0.385 52.302 52.037 -0.200 0.000 0.800 147 A CB -0.291 18.537 19.000 -0.287 0.000 0.909 147 A HN 1.103 nan 8.150 nan 0.000 0.472 148 Y N -0.567 119.756 120.300 0.039 0.000 3.001 148 Y HA -0.152 4.395 4.550 -0.005 0.000 0.199 148 Y C 1.639 177.551 175.900 0.019 0.000 1.320 148 Y CA 0.518 58.639 58.100 0.034 0.000 0.974 148 Y CB -2.123 36.370 38.460 0.055 0.000 1.291 148 Y HN 1.219 nan 8.280 nan 0.000 0.465 149 G N -0.961 107.879 108.800 0.068 0.000 4.236 149 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.222 149 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.222 149 G C 0.185 175.101 174.900 0.026 0.000 1.354 149 G CA 0.541 45.663 45.100 0.038 0.000 0.966 149 G HN 0.436 nan 8.290 nan 0.000 0.624 150 E N 1.320 121.563 120.200 0.072 0.000 2.046 150 E HA 0.337 4.684 4.350 -0.005 0.000 0.279 150 E C 1.086 177.739 176.600 0.089 0.000 0.989 150 E CA -0.213 56.226 56.400 0.065 0.000 0.798 150 E CB 1.609 31.356 29.700 0.077 0.000 1.086 150 E HN 0.607 nan 8.360 nan 0.000 0.399 151 K N 2.522 122.938 120.400 0.027 0.000 2.062 151 K HA -0.066 4.251 4.320 -0.005 0.000 0.205 151 K C 1.729 178.439 176.600 0.184 0.000 1.051 151 K CA 1.346 57.647 56.287 0.024 0.000 0.941 151 K CB -0.088 32.297 32.500 -0.193 0.000 0.719 151 K HN 0.509 nan 8.250 nan 0.000 0.440 152 G N 1.298 110.169 108.800 0.118 0.000 2.418 152 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.217 152 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.217 152 G C 1.285 176.270 174.900 0.141 0.000 1.158 152 G CA 0.684 45.864 45.100 0.132 0.000 0.771 152 G HN 0.270 nan 8.290 nan 0.000 0.545 153 K N 0.505 120.982 120.400 0.128 0.000 2.155 153 K HA 0.155 4.472 4.320 -0.005 0.000 0.203 153 K C 2.904 179.597 176.600 0.155 0.000 1.052 153 K CA 0.763 57.120 56.287 0.118 0.000 0.948 153 K CB -0.115 32.441 32.500 0.094 0.000 0.728 153 K HN 0.259 nan 8.250 nan 0.000 0.448 154 A N 1.701 124.654 122.820 0.222 0.000 1.930 154 A HA -0.128 4.189 4.320 -0.005 0.000 0.217 154 A C 2.112 179.841 177.584 0.242 0.000 1.175 154 A CA 0.989 53.197 52.037 0.286 0.000 0.627 154 A CB -0.485 18.769 19.000 0.423 0.000 0.815 154 A HN 0.280 nan 8.150 nan 0.000 0.443 155 L N -1.251 120.107 121.223 0.226 0.000 2.056 155 L HA -0.103 4.234 4.340 -0.005 0.000 0.207 155 L C 2.510 179.448 176.870 0.113 0.000 1.078 155 L CA 1.212 56.092 54.840 0.066 0.000 0.749 155 L CB -0.190 41.924 42.059 0.093 0.000 0.901 155 L HN 0.183 nan 8.230 nan 0.000 0.433 156 R N -0.279 120.291 120.500 0.117 0.000 2.148 156 R HA -0.086 4.252 4.340 -0.005 0.000 0.223 156 R C 2.276 178.628 176.300 0.087 0.000 1.088 156 R CA 0.889 57.043 56.100 0.090 0.000 0.985 156 R CB -0.425 29.917 30.300 0.070 0.000 0.880 156 R HN 0.410 nan 8.270 nan 0.000 0.451 157 R N -0.594 119.972 120.500 0.110 0.000 2.115 157 R HA -0.070 4.267 4.340 -0.005 0.000 0.226 157 R C 1.970 178.328 176.300 0.097 0.000 1.100 157 R CA 0.877 57.030 56.100 0.089 0.000 0.980 157 R CB -0.213 30.145 30.300 0.097 0.000 0.875 157 R HN 0.086 nan 8.270 nan 0.000 0.445 158 F N 0.193 120.130 119.950 -0.022 0.000 2.146 158 F HA -0.165 4.359 4.527 -0.005 0.000 0.298 158 F C 1.770 177.531 175.800 -0.066 0.000 1.096 158 F CA 1.317 59.282 58.000 -0.059 0.000 1.275 158 F CB -0.133 38.792 39.000 -0.124 0.000 1.008 158 F HN -0.219 nan 8.300 nan 0.000 0.480 159 V N 0.256 120.212 119.914 0.070 0.000 2.453 159 V HA -0.237 3.880 4.120 -0.005 0.000 0.247 159 V C 2.218 178.265 176.094 -0.079 0.000 1.048 159 V CA 2.075 64.362 62.300 -0.021 0.000 1.049 159 V CB -0.641 31.210 31.823 0.047 0.000 0.672 159 V HN 0.324 nan 8.190 nan 0.000 0.457 160 E N 0.437 120.611 120.200 -0.045 0.000 2.031 160 E HA -0.213 4.135 4.350 -0.005 0.000 0.193 160 E C 2.100 178.652 176.600 -0.081 0.000 0.994 160 E CA 1.449 57.820 56.400 -0.048 0.000 0.800 160 E CB -0.202 29.486 29.700 -0.020 0.000 0.752 160 E HN 0.574 nan 8.360 nan 0.000 0.447 161 N N 0.410 119.045 118.700 -0.109 0.000 2.244 161 N HA -0.104 4.634 4.740 -0.005 0.000 0.183 161 N C 1.785 177.197 175.510 -0.165 0.000 1.016 161 N CA 0.803 53.779 53.050 -0.124 0.000 0.866 161 N CB 0.038 38.450 38.487 -0.125 0.000 0.980 161 N HN 0.167 nan 8.380 nan 0.000 0.430 162 L N 0.752 121.830 121.223 -0.241 0.000 2.416 162 L HA 0.089 4.426 4.340 -0.005 0.000 0.216 162 L C 2.235 179.001 176.870 -0.173 0.000 1.098 162 L CA 0.153 54.835 54.840 -0.263 0.000 0.840 162 L CB 0.070 41.855 42.059 -0.457 0.000 0.981 162 L HN 0.127 nan 8.230 nan 0.000 0.462 163 R N -0.401 120.016 120.500 -0.138 0.000 2.276 163 R HA 0.023 4.360 4.340 -0.005 0.000 0.203 163 R C 1.877 178.131 176.300 -0.076 0.000 1.017 163 R CA 1.012 57.054 56.100 -0.097 0.000 1.010 163 R CB -0.732 29.522 30.300 -0.076 0.000 0.900 163 R HN 0.124 nan 8.270 nan 0.000 0.469 164 G N 0.948 109.703 108.800 -0.075 0.000 2.509 164 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.218 164 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.218 164 G C 0.318 175.185 174.900 -0.055 0.000 1.124 164 G CA 0.067 45.133 45.100 -0.057 0.000 0.776 164 G HN 0.271 nan 8.290 nan 0.000 0.547 165 E N 0.604 120.764 120.200 -0.067 0.000 2.282 165 E HA 0.130 4.478 4.350 -0.005 0.000 0.247 165 E C 0.729 177.300 176.600 -0.048 0.000 1.113 165 E CA -0.265 56.101 56.400 -0.056 0.000 1.095 165 E CB 0.942 30.600 29.700 -0.071 0.000 1.328 165 E HN 0.556 nan 8.360 nan 0.000 0.463 166 E N 2.004 122.179 120.200 -0.041 0.000 2.070 166 E HA -0.268 4.079 4.350 -0.005 0.000 0.197 166 E C 1.574 178.150 176.600 -0.039 0.000 1.004 166 E CA 1.395 57.769 56.400 -0.044 0.000 0.805 166 E CB 0.290 29.967 29.700 -0.039 0.000 0.744 166 E HN 0.419 nan 8.360 nan 0.000 0.451 167 E N -0.507 119.688 120.200 -0.008 0.000 2.106 167 E HA -0.145 4.203 4.350 -0.005 0.000 0.192 167 E C 2.061 178.716 176.600 0.090 0.000 0.984 167 E CA 1.032 57.455 56.400 0.038 0.000 0.806 167 E CB 0.237 29.977 29.700 0.067 0.000 0.750 167 E HN 0.152 nan 8.360 nan 0.000 0.458 168 V N 1.136 121.079 119.914 0.049 0.000 2.343 168 V HA -0.250 3.867 4.120 -0.005 0.000 0.247 168 V C 2.323 178.433 176.094 0.026 0.000 1.051 168 V CA 1.381 63.711 62.300 0.051 0.000 1.036 168 V CB -0.373 31.440 31.823 -0.017 0.000 0.654 168 V HN 0.331 nan 8.190 nan 0.000 0.451 169 L N -0.592 120.609 121.223 -0.037 0.000 2.275 169 L HA -0.087 4.250 4.340 -0.005 0.000 0.215 169 L C 2.618 179.415 176.870 -0.122 0.000 1.119 169 L CA 1.121 55.916 54.840 -0.076 0.000 0.790 169 L CB -0.546 41.461 42.059 -0.087 0.000 0.919 169 L HN 0.218 nan 8.230 nan 0.000 0.443 170 R N -1.016 119.374 120.500 -0.183 0.000 2.241 170 R HA -0.131 4.206 4.340 -0.005 0.000 0.224 170 R C 1.102 177.049 176.300 -0.589 0.000 1.101 170 R CA 1.237 57.085 56.100 -0.419 0.000 0.995 170 R CB 0.019 29.965 30.300 -0.591 0.000 0.870 170 R HN 0.412 nan 8.270 nan 0.000 0.463 171 Y N -1.456 118.814 120.300 -0.050 0.000 2.441 171 Y HA 0.156 4.703 4.550 -0.005 0.000 0.266 171 Y C 0.359 176.229 175.900 -0.051 0.000 1.093 171 Y CA -0.866 57.210 58.100 -0.040 0.000 1.246 171 Y CB 0.224 38.658 38.460 -0.042 0.000 1.262 171 Y HN -0.108 nan 8.280 nan 0.000 0.518 172 L N 1.815 123.071 121.223 0.056 0.000 2.540 172 L HA 0.399 4.737 4.340 -0.005 0.000 0.276 172 L C 0.069 176.909 176.870 -0.050 0.000 1.212 172 L CA 0.143 54.982 54.840 -0.002 0.000 0.893 172 L CB 0.163 42.200 42.059 -0.037 0.000 1.138 172 L HN 0.152 nan 8.230 nan 0.000 0.491 173 A N 6.092 128.896 122.820 -0.027 0.000 2.449 173 A HA 0.718 5.035 4.320 -0.005 0.000 0.302 173 A C -1.255 176.334 177.584 0.008 0.000 1.048 173 A CA -0.710 51.292 52.037 -0.058 0.000 0.708 173 A CB 1.042 20.054 19.000 0.020 0.000 1.274 173 A HN 0.654 nan 8.150 nan 0.000 0.410 174 L N 1.223 122.449 121.223 0.005 0.000 2.322 174 L HA 0.611 4.948 4.340 -0.005 0.000 0.279 174 L C 0.290 177.230 176.870 0.116 0.000 1.036 174 L CA -0.361 54.504 54.840 0.042 0.000 0.807 174 L CB 1.661 43.721 42.059 0.002 0.000 1.226 174 L HN 0.865 nan 8.230 nan 0.000 0.433 175 E N 2.566 122.870 120.200 0.174 0.000 2.238 175 E HA 0.221 4.569 4.350 -0.005 0.000 0.267 175 E C -0.987 175.784 176.600 0.286 0.000 0.887 175 E CA -0.871 55.714 56.400 0.309 0.000 0.769 175 E CB 1.559 31.533 29.700 0.458 0.000 1.187 175 E HN 0.649 nan 8.360 nan 0.000 0.416 176 N N 3.399 122.239 118.700 0.234 0.000 2.503 176 N HA 0.049 4.786 4.740 -0.005 0.000 0.267 176 N C -0.785 174.703 175.510 -0.035 0.000 1.214 176 N CA -0.068 53.062 53.050 0.135 0.000 0.959 176 N CB 1.135 39.727 38.487 0.176 0.000 1.142 176 N HN 0.568 nan 8.380 nan 0.000 0.455 177 D N -0.876 119.399 120.400 -0.208 0.000 2.533 177 D HA 0.139 4.776 4.640 -0.005 0.000 0.247 177 D C 0.196 176.286 176.300 -0.351 0.000 1.056 177 D CA -0.515 53.118 54.000 -0.612 0.000 1.054 177 D CB 1.123 41.460 40.800 -0.771 0.000 1.400 177 D HN 0.648 nan 8.370 nan 0.000 0.533 178 E N -0.178 119.758 120.200 -0.440 0.000 2.268 178 E HA -0.054 4.294 4.350 -0.005 0.000 0.195 178 E C 1.696 178.220 176.600 -0.127 0.000 0.995 178 E CA 0.728 57.056 56.400 -0.121 0.000 0.836 178 E CB 0.290 29.978 29.700 -0.020 0.000 0.763 178 E HN 0.271 nan 8.360 nan 0.000 0.491 179 R N -0.291 120.101 120.500 -0.180 0.000 2.107 179 R HA 0.291 4.628 4.340 -0.005 0.000 0.195 179 R C 2.078 178.237 176.300 -0.235 0.000 1.214 179 R CA 0.252 56.248 56.100 -0.174 0.000 1.129 179 R CB 0.157 30.358 30.300 -0.164 0.000 1.045 179 R HN 0.108 nan 8.270 nan 0.000 0.489 180 L N -1.399 119.637 121.223 -0.312 0.000 2.445 180 L HA 0.215 4.552 4.340 -0.005 0.000 0.207 180 L C -0.175 176.270 176.870 -0.709 0.000 1.053 180 L CA 0.151 54.629 54.840 -0.604 0.000 0.841 180 L CB 0.223 41.776 42.059 -0.843 0.000 1.074 180 L HN 0.086 nan 8.230 nan 0.000 0.479 181 W N 1.827 123.029 121.300 -0.162 0.000 2.411 181 W HA 0.348 5.005 4.660 -0.005 0.000 0.317 181 W C -0.043 176.410 176.519 -0.109 0.000 1.030 181 W CA -0.890 56.374 57.345 -0.135 0.000 1.239 181 W CB 0.491 29.858 29.460 -0.156 0.000 1.304 181 W HN -0.024 nan 8.180 nan 0.000 0.437 182 N N -0.026 118.738 118.700 0.106 0.000 2.447 182 N HA 0.283 5.021 4.740 -0.005 0.000 0.271 182 N C 0.540 176.127 175.510 0.127 0.000 1.226 182 N CA -0.741 52.351 53.050 0.069 0.000 0.980 182 N CB 0.244 38.728 38.487 -0.006 0.000 1.206 182 N HN 0.170 nan 8.380 nan 0.000 0.558 183 V N 0.335 120.340 119.914 0.152 0.000 2.282 183 V HA -0.295 3.822 4.120 -0.005 0.000 0.249 183 V C 2.150 178.322 176.094 0.130 0.000 1.057 183 V CA 2.439 64.844 62.300 0.176 0.000 1.032 183 V CB -1.213 30.757 31.823 0.244 0.000 0.645 183 V HN 0.839 nan 8.190 nan 0.000 0.447 184 E N 0.148 120.415 120.200 0.112 0.000 2.150 184 E HA -0.224 4.123 4.350 -0.005 0.000 0.193 184 E C 1.952 178.604 176.600 0.088 0.000 0.985 184 E CA 1.343 57.796 56.400 0.088 0.000 0.814 184 E CB -0.314 29.428 29.700 0.071 0.000 0.752 184 E HN 0.682 nan 8.360 nan 0.000 0.466 185 E N 0.904 121.172 120.200 0.113 0.000 2.152 185 E HA -0.084 4.263 4.350 -0.005 0.000 0.192 185 E C 2.175 178.852 176.600 0.128 0.000 0.983 185 E CA 0.802 57.299 56.400 0.161 0.000 0.818 185 E CB 0.206 30.065 29.700 0.264 0.000 0.758 185 E HN 0.095 nan 8.360 nan 0.000 0.467 186 V N 1.302 121.276 119.914 0.100 0.000 2.453 186 V HA -0.204 3.913 4.120 -0.005 0.000 0.247 186 V C 2.249 178.351 176.094 0.012 0.000 1.048 186 V CA 1.117 63.426 62.300 0.016 0.000 1.049 186 V CB -0.269 31.582 31.823 0.047 0.000 0.672 186 V HN 0.255 nan 8.190 nan 0.000 0.457 187 L N -0.453 120.798 121.223 0.046 0.000 2.079 187 L HA -0.233 4.104 4.340 -0.005 0.000 0.210 187 L C 2.618 179.500 176.870 0.020 0.000 1.081 187 L CA 1.733 56.595 54.840 0.035 0.000 0.752 187 L CB -0.473 41.618 42.059 0.054 0.000 0.896 187 L HN 0.287 nan 8.230 nan 0.000 0.433 188 K N -0.418 120.000 120.400 0.029 0.000 2.000 188 K HA -0.275 4.043 4.320 -0.005 0.000 0.218 188 K C 2.074 178.678 176.600 0.008 0.000 1.053 188 K CA 1.914 58.216 56.287 0.026 0.000 0.946 188 K CB -0.367 32.161 32.500 0.046 0.000 0.723 188 K HN 0.351 nan 8.250 nan 0.000 0.446 189 A N 0.824 123.636 122.820 -0.014 0.000 1.969 189 A HA -0.082 4.235 4.320 -0.005 0.000 0.218 189 A C 2.227 179.812 177.584 0.002 0.000 1.169 189 A CA 1.792 53.821 52.037 -0.013 0.000 0.635 189 A CB -0.510 18.438 19.000 -0.088 0.000 0.810 189 A HN 0.432 nan 8.150 nan 0.000 0.445 190 A N -0.752 122.057 122.820 -0.018 0.000 1.898 190 A HA -0.124 4.193 4.320 -0.005 0.000 0.216 190 A C 2.060 179.618 177.584 -0.045 0.000 1.181 190 A CA 1.592 53.607 52.037 -0.037 0.000 0.620 190 A CB -0.367 18.601 19.000 -0.053 0.000 0.819 190 A HN 0.440 nan 8.150 nan 0.000 0.442 191 E N 0.000 120.183 120.200 -0.028 0.000 2.152 191 E HA -0.040 4.307 4.350 -0.005 0.000 0.192 191 E C 2.086 178.674 176.600 -0.020 0.000 0.983 191 E CA 0.927 57.312 56.400 -0.025 0.000 0.818 191 E CB -0.170 29.524 29.700 -0.010 0.000 0.758 191 E HN 0.496 nan 8.360 nan 0.000 0.467 192 A N 0.171 122.986 122.820 -0.009 0.000 2.119 192 A HA -0.029 4.288 4.320 -0.005 0.000 0.217 192 A C 2.028 179.604 177.584 -0.014 0.000 1.153 192 A CA 0.653 52.688 52.037 -0.004 0.000 0.692 192 A CB -0.086 18.921 19.000 0.011 0.000 0.799 192 A HN 0.225 nan 8.150 nan 0.000 0.458 193 L N -2.322 118.887 121.223 -0.023 0.000 2.701 193 L HA 0.291 4.628 4.340 -0.005 0.000 0.238 193 L C 1.408 178.243 176.870 -0.059 0.000 1.106 193 L CA 0.504 55.321 54.840 -0.040 0.000 0.898 193 L CB 0.355 42.393 42.059 -0.035 0.000 1.188 193 L HN 0.483 nan 8.230 nan 0.000 0.508 194 G N 1.715 110.478 108.800 -0.062 0.000 2.225 194 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.264 194 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.264 194 G C -0.025 174.806 174.900 -0.114 0.000 1.060 194 G CA 0.312 45.365 45.100 -0.078 0.000 0.833 194 G HN 0.249 nan 8.290 nan 0.000 0.498 195 V N -3.493 116.343 119.914 -0.131 0.000 2.864 195 V HA 0.954 5.071 4.120 -0.005 0.000 0.314 195 V C -1.941 173.979 176.094 -0.290 0.000 1.073 195 V CA -2.849 59.334 62.300 -0.194 0.000 0.956 195 V CB 2.092 33.825 31.823 -0.149 0.000 1.023 195 V HN 0.064 nan 8.190 nan 0.000 0.435 196 P HA 0.410 nan 4.420 nan 0.000 0.274 196 P C -0.934 176.039 177.300 -0.544 0.000 1.260 196 P CA -0.296 62.279 63.100 -0.874 0.000 0.793 196 P CB 0.648 31.140 31.700 -2.013 0.000 1.048 197 V N 0.765 120.459 119.914 -0.367 0.000 2.540 197 V HA 0.276 4.393 4.120 -0.005 0.000 0.302 197 V C -0.151 176.194 176.094 0.419 0.000 1.035 197 V CA -0.700 61.634 62.300 0.056 0.000 0.873 197 V CB 2.096 33.984 31.823 0.109 0.000 0.992 197 V HN 0.178 nan 8.190 nan 0.000 0.428 198 V N 5.230 125.383 119.914 0.398 0.000 2.370 198 V HA 0.347 4.464 4.120 -0.005 0.000 0.279 198 V C 0.026 176.321 176.094 0.336 0.000 1.029 198 V CA -0.582 61.980 62.300 0.437 0.000 0.870 198 V CB 1.702 33.757 31.823 0.387 0.000 0.984 198 V HN 0.615 nan 8.190 nan 0.000 0.451 199 V N 4.348 124.449 119.914 0.310 0.000 2.368 199 V HA 0.214 4.331 4.120 -0.005 0.000 0.266 199 V C 0.261 176.486 176.094 0.218 0.000 1.045 199 V CA -0.319 62.127 62.300 0.243 0.000 0.899 199 V CB 1.266 33.196 31.823 0.178 0.000 1.006 199 V HN 0.855 nan 8.190 nan 0.000 0.470 200 D N 4.099 124.641 120.400 0.236 0.000 2.339 200 D HA 0.094 4.731 4.640 -0.005 0.000 0.241 200 D C 1.461 177.813 176.300 0.086 0.000 1.183 200 D CA 0.164 54.253 54.000 0.148 0.000 0.859 200 D CB 1.895 42.806 40.800 0.185 0.000 1.067 200 D HN 0.710 nan 8.370 nan 0.000 0.484 201 T N 1.794 116.352 114.554 0.006 0.000 2.746 201 T HA -0.226 4.121 4.350 -0.005 0.000 0.267 201 T C 1.958 176.663 174.700 0.008 0.000 1.039 201 T CA 0.546 62.644 62.100 -0.003 0.000 1.142 201 T CB -0.141 68.687 68.868 -0.068 0.000 0.866 201 T HN 0.329 nan 8.240 nan 0.000 0.444 202 L N 1.217 122.382 121.223 -0.097 0.000 2.056 202 L HA 0.040 4.378 4.340 -0.005 0.000 0.207 202 L C 2.437 179.290 176.870 -0.028 0.000 1.078 202 L CA 1.767 56.545 54.840 -0.104 0.000 0.749 202 L CB -0.888 41.052 42.059 -0.199 0.000 0.901 202 L HN 0.405 nan 8.230 nan 0.000 0.433 203 H N -2.494 116.587 119.070 0.017 0.000 2.521 203 H HA -0.130 4.423 4.556 -0.004 0.000 0.286 203 H C 1.732 177.082 175.328 0.036 0.000 1.034 203 H CA 1.018 57.072 56.048 0.010 0.000 1.278 203 H CB 0.113 29.875 29.762 -0.001 0.000 1.386 203 H HN 0.471 nan 8.280 nan 0.000 0.567 204 H N 0.133 119.260 119.070 0.095 0.000 2.497 204 H HA 0.153 4.706 4.556 -0.004 0.000 0.282 204 H C 2.137 177.483 175.328 0.030 0.000 1.003 204 H CA 0.921 57.005 56.048 0.059 0.000 1.307 204 H CB 0.284 30.078 29.762 0.053 0.000 1.437 204 H HN 0.393 nan 8.280 nan 0.000 0.544 205 A N 1.151 124.051 122.820 0.133 0.000 1.898 205 A HA -0.058 4.260 4.320 -0.005 0.000 0.216 205 A C 2.601 180.182 177.584 -0.006 0.000 1.181 205 A CA 0.991 53.067 52.037 0.065 0.000 0.620 205 A CB -0.739 18.295 19.000 0.056 0.000 0.819 205 A HN 0.377 nan 8.150 nan 0.000 0.442 206 L N -1.088 120.138 121.223 0.005 0.000 2.156 206 L HA -0.032 4.305 4.340 -0.005 0.000 0.208 206 L C 0.952 177.792 176.870 -0.051 0.000 1.095 206 L CA 1.162 55.996 54.840 -0.010 0.000 0.770 206 L CB -0.202 41.873 42.059 0.027 0.000 0.914 206 L HN 0.486 nan 8.230 nan 0.000 0.439 207 N N -1.269 117.379 118.700 -0.086 0.000 2.726 207 N HA 0.175 4.912 4.740 -0.005 0.000 0.253 207 N C -2.219 173.146 175.510 -0.241 0.000 1.530 207 N CA -1.230 51.743 53.050 -0.128 0.000 0.772 207 N CB 0.884 39.312 38.487 -0.097 0.000 1.220 207 N HN -0.215 nan 8.380 nan 0.000 0.508 208 P HA 0.204 nan 4.420 nan 0.000 0.217 208 P C 0.868 177.997 177.300 -0.285 0.000 1.154 208 P CA 1.176 63.959 63.100 -0.528 0.000 0.841 208 P CB 0.189 31.707 31.700 -0.302 0.000 0.788 209 G N 0.899 109.608 108.800 -0.151 0.000 2.523 209 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.271 209 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.271 209 G C 0.181 175.052 174.900 -0.048 0.000 1.146 209 G CA 0.309 45.363 45.100 -0.077 0.000 0.961 209 G HN 0.462 nan 8.290 nan 0.000 0.549 210 R N -0.002 120.490 120.500 -0.013 0.000 2.700 210 R HA 0.587 4.925 4.340 -0.005 0.000 0.399 210 R C -0.150 176.169 176.300 0.033 0.000 1.115 210 R CA -0.280 55.823 56.100 0.004 0.000 1.058 210 R CB 0.001 30.303 30.300 0.004 0.000 1.389 210 R HN 0.401 nan 8.270 nan 0.000 0.582 211 L N 2.386 123.646 121.223 0.062 0.000 2.356 211 L HA 0.565 4.902 4.340 -0.005 0.000 0.277 211 L C -2.304 174.679 176.870 0.189 0.000 0.996 211 L CA -2.490 52.422 54.840 0.119 0.000 0.822 211 L CB 2.403 44.561 42.059 0.164 0.000 1.256 211 L HN -0.031 nan 8.230 nan 0.000 0.413 212 P HA 0.046 nan 4.420 nan 0.000 0.274 212 P C 0.638 177.981 177.300 0.072 0.000 1.237 212 P CA -0.588 62.590 63.100 0.130 0.000 0.793 212 P CB 1.411 33.142 31.700 0.052 0.000 0.977 213 L N 1.777 123.000 121.223 0.001 0.000 2.129 213 L HA -0.232 4.106 4.340 -0.005 0.000 0.212 213 L C 1.995 178.747 176.870 -0.196 0.000 1.087 213 L CA 2.107 56.789 54.840 -0.264 0.000 0.757 213 L CB -1.081 40.875 42.059 -0.172 0.000 0.896 213 L HN 0.284 nan 8.230 nan 0.000 0.434 214 E N -0.570 119.567 120.200 -0.105 0.000 2.077 214 E HA -0.223 4.124 4.350 -0.005 0.000 0.193 214 E C 2.160 178.694 176.600 -0.110 0.000 0.989 214 E CA 1.325 57.662 56.400 -0.106 0.000 0.800 214 E CB -0.134 29.529 29.700 -0.062 0.000 0.746 214 E HN 0.460 nan 8.360 nan 0.000 0.452 215 E N -0.209 119.952 120.200 -0.065 0.000 2.230 215 E HA 0.119 4.466 4.350 -0.005 0.000 0.192 215 E C 1.737 178.320 176.600 -0.029 0.000 0.987 215 E CA 0.832 57.211 56.400 -0.036 0.000 0.841 215 E CB -0.137 29.564 29.700 0.002 0.000 0.783 215 E HN 0.216 nan 8.360 nan 0.000 0.481 216 A N 0.268 123.061 122.820 -0.044 0.000 1.930 216 A HA -0.107 4.210 4.320 -0.005 0.000 0.217 216 A C 2.121 179.685 177.584 -0.034 0.000 1.175 216 A CA 1.070 53.096 52.037 -0.018 0.000 0.627 216 A CB -0.556 18.394 19.000 -0.084 0.000 0.815 216 A HN 0.302 nan 8.150 nan 0.000 0.443 217 L N -1.185 119.952 121.223 -0.144 0.000 2.109 217 L HA -0.106 4.231 4.340 -0.005 0.000 0.207 217 L C 2.735 179.436 176.870 -0.282 0.000 1.086 217 L CA 1.054 55.732 54.840 -0.270 0.000 0.760 217 L CB -0.393 41.355 42.059 -0.518 0.000 0.910 217 L HN 0.308 nan 8.230 nan 0.000 0.437 218 R N -0.156 120.231 120.500 -0.188 0.000 2.189 218 R HA -0.072 4.265 4.340 -0.005 0.000 0.223 218 R C 2.082 178.398 176.300 0.026 0.000 1.092 218 R CA 0.925 56.972 56.100 -0.088 0.000 0.989 218 R CB -0.147 30.114 30.300 -0.066 0.000 0.876 218 R HN 0.366 nan 8.270 nan 0.000 0.457 219 L N -0.764 120.487 121.223 0.046 0.000 2.307 219 L HA 0.080 4.417 4.340 -0.005 0.000 0.211 219 L C 2.243 179.202 176.870 0.148 0.000 1.099 219 L CA 0.438 55.330 54.840 0.086 0.000 0.816 219 L CB -0.007 42.095 42.059 0.071 0.000 0.952 219 L HN 0.143 nan 8.230 nan 0.000 0.455 220 A N -0.975 121.978 122.820 0.222 0.000 1.997 220 A HA -0.015 4.302 4.320 -0.005 0.000 0.212 220 A C 1.828 179.745 177.584 0.555 0.000 1.178 220 A CA 0.327 52.573 52.037 0.347 0.000 0.698 220 A CB -0.368 18.869 19.000 0.394 0.000 0.842 220 A HN 0.214 nan 8.150 nan 0.000 0.458 221 F N 0.745 120.833 119.950 0.230 0.000 2.216 221 F HA -0.008 4.515 4.527 -0.006 0.000 0.300 221 F C -0.589 175.371 175.800 0.267 0.000 1.085 221 F CA 1.008 59.163 58.000 0.259 0.000 1.326 221 F CB -1.594 37.473 39.000 0.111 0.000 1.027 221 F HN 0.215 nan 8.300 nan 0.000 0.497 222 P HA -0.095 nan 4.420 nan 0.000 0.222 222 P C 1.489 178.878 177.300 0.149 0.000 1.147 222 P CA 1.687 64.910 63.100 0.204 0.000 0.790 222 P CB -0.470 31.315 31.700 0.141 0.000 0.780 223 T N -6.188 108.443 114.554 0.129 0.000 3.160 223 T HA -0.072 4.275 4.350 -0.005 0.000 0.257 223 T C 0.116 174.689 174.700 -0.211 0.000 1.147 223 T CA -0.044 62.012 62.100 -0.074 0.000 1.064 223 T CB -0.741 68.020 68.868 -0.179 0.000 0.949 223 T HN -0.009 nan 8.240 nan 0.000 0.526 224 W N 1.619 122.915 121.300 -0.007 0.000 2.433 224 W HA 0.627 5.285 4.660 -0.003 0.000 0.315 224 W C 0.987 177.487 176.519 -0.031 0.000 1.087 224 W CA -1.494 55.827 57.345 -0.040 0.000 1.205 224 W CB 1.213 30.614 29.460 -0.099 0.000 1.288 224 W HN -0.167 nan 8.180 nan 0.000 0.504 225 R N 1.948 122.551 120.500 0.171 0.000 2.062 225 R HA 0.108 4.445 4.340 -0.005 0.000 0.229 225 R C 1.535 177.904 176.300 0.114 0.000 1.128 225 R CA 1.122 57.283 56.100 0.100 0.000 0.960 225 R CB -1.011 29.317 30.300 0.047 0.000 0.855 225 R HN 0.589 nan 8.270 nan 0.000 0.432 226 G N -0.208 108.685 108.800 0.156 0.000 2.882 226 G HA2 0.226 4.183 3.960 -0.005 0.000 0.164 226 G HA3 0.226 4.183 3.960 -0.005 0.000 0.164 226 G C -0.792 174.131 174.900 0.038 0.000 1.429 226 G CA -0.691 44.463 45.100 0.090 0.000 1.059 226 G HN 0.106 nan 8.290 nan 0.000 0.581 227 R N 1.042 121.504 120.500 -0.062 0.000 2.347 227 R HA 0.304 4.641 4.340 -0.005 0.000 0.304 227 R C -2.258 173.722 176.300 -0.533 0.000 1.072 227 R CA -1.112 54.859 56.100 -0.215 0.000 0.980 227 R CB 0.708 30.902 30.300 -0.176 0.000 0.986 227 R HN 0.164 nan 8.270 nan 0.000 0.448 228 P HA 0.012 nan 4.420 nan 0.000 0.268 228 P C -1.104 175.348 177.300 -1.413 0.000 1.208 228 P CA 0.043 62.155 63.100 -1.647 0.000 0.777 228 P CB 0.601 31.142 31.700 -1.931 0.000 0.875 229 R N 1.239 120.805 120.500 -1.557 0.000 2.686 229 R HA 0.635 4.972 4.340 -0.005 0.000 0.286 229 R C -1.561 174.571 176.300 -0.278 0.000 0.969 229 R CA -0.811 54.829 56.100 -0.766 0.000 0.898 229 R CB 1.448 31.307 30.300 -0.735 0.000 1.183 229 R HN 0.238 nan 8.270 nan 0.000 0.456 230 V N 2.315 122.168 119.914 -0.103 0.000 2.914 230 V HA 0.336 4.453 4.120 -0.005 0.000 0.314 230 V C -0.871 175.262 176.094 0.066 0.000 1.084 230 V CA -0.853 61.482 62.300 0.059 0.000 0.963 230 V CB 1.948 33.831 31.823 0.101 0.000 1.025 230 V HN 0.803 nan 8.190 nan 0.000 0.432 231 H N 2.859 121.931 119.070 0.002 0.000 2.685 231 H HA 0.634 5.187 4.556 -0.005 0.000 0.307 231 H C -1.200 174.056 175.328 -0.121 0.000 1.017 231 H CA -0.718 55.302 56.048 -0.047 0.000 1.237 231 H CB 1.365 31.134 29.762 0.012 0.000 1.409 231 H HN 0.529 nan 8.280 nan 0.000 0.488 232 L N 5.206 126.455 121.223 0.043 0.000 2.307 232 L HA 0.734 5.071 4.340 -0.005 0.000 0.284 232 L C -1.117 175.620 176.870 -0.222 0.000 1.023 232 L CA -0.052 54.682 54.840 -0.177 0.000 0.810 232 L CB 0.957 42.779 42.059 -0.395 0.000 1.231 232 L HN 0.726 nan 8.230 nan 0.000 0.423 233 A N 2.866 125.518 122.820 -0.280 0.000 2.567 233 A HA 0.920 5.237 4.320 -0.005 0.000 0.289 233 A C -1.145 176.325 177.584 -0.191 0.000 1.177 233 A CA -0.607 51.252 52.037 -0.297 0.000 0.694 233 A CB 1.564 20.276 19.000 -0.479 0.000 1.292 233 A HN 0.574 nan 8.150 nan 0.000 0.425 234 S N -0.064 115.575 115.700 -0.102 0.000 2.536 234 S HA 0.499 4.966 4.470 -0.005 0.000 0.287 234 S C -0.774 173.842 174.600 0.026 0.000 1.101 234 S CA -0.400 57.778 58.200 -0.037 0.000 0.950 234 S CB 1.657 64.846 63.200 -0.018 0.000 1.056 234 S HN 0.776 nan 8.310 nan 0.000 0.481 235 Q N 2.431 122.242 119.800 0.019 0.000 2.289 235 Q HA 0.069 4.406 4.340 -0.005 0.000 0.273 235 Q C -0.434 175.589 176.000 0.038 0.000 1.029 235 Q CA 0.299 56.119 55.803 0.029 0.000 0.896 235 Q CB 0.400 29.147 28.738 0.014 0.000 1.182 235 Q HN 0.533 nan 8.270 nan 0.000 0.385 236 D N 5.733 126.157 120.400 0.041 0.000 2.401 236 D HA 0.030 4.667 4.640 -0.005 0.000 0.254 236 D C -1.631 174.686 176.300 0.030 0.000 1.192 236 D CA -1.528 52.499 54.000 0.045 0.000 0.885 236 D CB 1.227 42.052 40.800 0.043 0.000 1.147 236 D HN 0.495 nan 8.370 nan 0.000 0.478 237 P HA -0.085 nan 4.420 nan 0.000 0.223 237 P C 0.731 178.041 177.300 0.016 0.000 1.151 237 P CA 0.842 63.956 63.100 0.022 0.000 0.787 237 P CB 0.572 32.287 31.700 0.024 0.000 0.788 238 K N -0.918 119.493 120.400 0.018 0.000 2.352 238 K HA 0.140 4.457 4.320 -0.005 0.000 0.194 238 K C 1.087 177.692 176.600 0.009 0.000 1.038 238 K CA 0.576 56.870 56.287 0.012 0.000 1.023 238 K CB 0.318 32.826 32.500 0.012 0.000 0.840 238 K HN 0.119 nan 8.250 nan 0.000 0.519 239 K N 0.311 120.717 120.400 0.010 0.000 2.288 239 K HA 0.323 4.640 4.320 -0.005 0.000 0.234 239 K C -0.338 176.261 176.600 -0.002 0.000 1.037 239 K CA -1.065 55.224 56.287 0.004 0.000 0.914 239 K CB 1.035 33.537 32.500 0.004 0.000 1.197 239 K HN -0.013 nan 8.250 nan 0.000 0.471 240 R N 0.358 120.854 120.500 -0.007 0.000 2.827 240 R HA 0.150 4.487 4.340 -0.005 0.000 0.269 240 R C -2.464 173.828 176.300 -0.013 0.000 1.048 240 R CA -1.238 54.856 56.100 -0.010 0.000 1.173 240 R CB -0.652 29.641 30.300 -0.012 0.000 1.070 240 R HN 0.158 nan 8.270 nan 0.000 0.498 241 P HA 0.063 nan 4.420 nan 0.000 0.266 241 P C 0.320 177.618 177.300 -0.003 0.000 1.215 241 P CA 1.074 64.171 63.100 -0.006 0.000 0.763 241 P CB 0.938 32.633 31.700 -0.007 0.000 0.806 242 G N 2.353 111.153 108.800 -0.001 0.000 2.259 242 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.217 242 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.217 242 G C 0.372 175.189 174.900 -0.139 0.000 1.001 242 G CA -0.083 45.018 45.100 0.002 0.000 0.627 242 G HN 0.815 nan 8.290 nan 0.000 0.501 243 A N 0.801 123.545 122.820 -0.126 0.000 2.477 243 A HA 0.610 4.927 4.320 -0.005 0.000 0.246 243 A C 0.200 177.707 177.584 -0.129 0.000 1.078 243 A CA 0.150 52.074 52.037 -0.189 0.000 0.770 243 A CB -0.089 18.866 19.000 -0.077 0.000 1.011 243 A HN 0.643 nan 8.150 nan 0.000 0.494 244 H N 0.891 119.957 119.070 -0.007 0.000 2.525 244 H HA 0.476 5.029 4.556 -0.004 0.000 0.339 244 H C 0.773 176.108 175.328 0.012 0.000 1.109 244 H CA 0.053 56.088 56.048 -0.021 0.000 1.352 244 H CB 1.208 30.948 29.762 -0.037 0.000 1.461 244 H HN 0.886 nan 8.280 nan 0.000 0.533 245 A N 2.642 125.550 122.820 0.147 0.000 2.332 245 A HA 0.053 4.371 4.320 -0.005 0.000 0.258 245 A C 0.882 178.555 177.584 0.150 0.000 1.087 245 A CA -0.398 51.718 52.037 0.132 0.000 0.802 245 A CB -0.008 19.054 19.000 0.103 0.000 1.042 245 A HN 0.897 nan 8.150 nan 0.000 0.489 246 F N 0.341 120.316 119.950 0.043 0.000 2.171 246 F HA -0.031 4.493 4.527 -0.005 0.000 0.300 246 F C 1.249 177.071 175.800 0.036 0.000 1.090 246 F CA 1.990 60.011 58.000 0.036 0.000 1.293 246 F CB 0.109 39.125 39.000 0.026 0.000 1.013 246 F HN 0.584 nan 8.300 nan 0.000 0.486 247 R N 0.076 120.686 120.500 0.184 0.000 2.686 247 R HA 0.468 4.805 4.340 -0.005 0.000 0.283 247 R C -1.564 174.790 176.300 0.090 0.000 0.978 247 R CA -0.813 55.355 56.100 0.114 0.000 0.897 247 R CB 1.876 32.311 30.300 0.225 0.000 1.192 247 R HN -0.154 nan 8.270 nan 0.000 0.457 248 V N 3.814 123.772 119.914 0.073 0.000 2.521 248 V HA 0.075 4.192 4.120 -0.005 0.000 0.286 248 V C 0.677 176.847 176.094 0.128 0.000 1.034 248 V CA -0.142 62.180 62.300 0.037 0.000 1.045 248 V CB 1.012 32.792 31.823 -0.071 0.000 0.974 248 V HN 0.958 nan 8.190 nan 0.000 0.480 249 T N 3.227 117.832 114.554 0.084 0.000 2.900 249 T HA 0.126 4.474 4.350 -0.005 0.000 0.307 249 T C 1.246 176.063 174.700 0.196 0.000 1.065 249 T CA -0.354 61.817 62.100 0.119 0.000 1.105 249 T CB 0.784 69.696 68.868 0.073 0.000 0.979 249 T HN 0.594 nan 8.240 nan 0.000 0.544 250 R N 0.791 121.406 120.500 0.191 0.000 2.091 250 R HA -0.143 4.194 4.340 -0.005 0.000 0.238 250 R C 2.089 178.508 176.300 0.198 0.000 1.136 250 R CA 2.038 58.266 56.100 0.214 0.000 0.959 250 R CB -0.374 29.999 30.300 0.122 0.000 0.856 250 R HN 0.817 nan 8.270 nan 0.000 0.437 251 E N 0.167 120.442 120.200 0.125 0.000 2.110 251 E HA -0.151 4.196 4.350 -0.005 0.000 0.193 251 E C 1.565 178.214 176.600 0.082 0.000 0.988 251 E CA 1.316 57.771 56.400 0.091 0.000 0.804 251 E CB -0.139 29.596 29.700 0.059 0.000 0.745 251 E HN 0.290 nan 8.360 nan 0.000 0.458 252 D N -0.727 119.706 120.400 0.055 0.000 2.183 252 D HA -0.107 4.530 4.640 -0.005 0.000 0.203 252 D C 1.349 177.624 176.300 -0.042 0.000 0.969 252 D CA 0.609 54.593 54.000 -0.026 0.000 0.842 252 D CB -0.257 40.482 40.800 -0.102 0.000 0.957 252 D HN 0.274 nan 8.370 nan 0.000 0.484 253 W N 1.547 122.857 121.300 0.017 0.000 2.381 253 W HA -0.082 4.577 4.660 -0.002 0.000 0.301 253 W C 2.421 178.947 176.519 0.012 0.000 1.205 253 W CA 0.383 57.739 57.345 0.017 0.000 1.285 253 W CB 0.091 29.563 29.460 0.020 0.000 1.133 253 W HN -0.098 nan 8.180 nan 0.000 0.521 254 E N 0.341 120.691 120.200 0.251 0.000 2.085 254 E HA -0.211 4.136 4.350 -0.005 0.000 0.194 254 E C 1.942 178.600 176.600 0.097 0.000 0.994 254 E CA 1.520 58.007 56.400 0.146 0.000 0.801 254 E CB -0.434 29.327 29.700 0.102 0.000 0.743 254 E HN 0.489 nan 8.360 nan 0.000 0.453 255 R N 0.142 120.683 120.500 0.069 0.000 2.153 255 R HA -0.015 4.322 4.340 -0.005 0.000 0.218 255 R C 2.438 178.749 176.300 0.018 0.000 1.072 255 R CA 0.404 56.523 56.100 0.032 0.000 0.990 255 R CB -0.295 30.013 30.300 0.013 0.000 0.889 255 R HN 0.060 nan 8.270 nan 0.000 0.452 256 L N 1.198 122.439 121.223 0.029 0.000 2.044 256 L HA -0.047 4.291 4.340 -0.005 0.000 0.205 256 L C 1.875 178.785 176.870 0.068 0.000 1.075 256 L CA 1.618 56.470 54.840 0.021 0.000 0.747 256 L CB -0.264 41.785 42.059 -0.016 0.000 0.903 256 L HN 0.084 nan 8.230 nan 0.000 0.435 257 L N -1.127 120.175 121.223 0.132 0.000 2.217 257 L HA -0.070 4.267 4.340 -0.005 0.000 0.211 257 L C 1.983 178.890 176.870 0.061 0.000 1.107 257 L CA 0.902 55.816 54.840 0.123 0.000 0.783 257 L CB -0.506 41.646 42.059 0.155 0.000 0.919 257 L HN 0.170 nan 8.230 nan 0.000 0.442 258 S N -0.506 115.221 115.700 0.045 0.000 2.631 258 S HA 0.195 4.662 4.470 -0.005 0.000 0.217 258 S C 1.535 176.131 174.600 -0.007 0.000 0.958 258 S CA 0.622 58.834 58.200 0.019 0.000 0.920 258 S CB 0.341 63.554 63.200 0.022 0.000 0.776 258 S HN 0.447 nan 8.310 nan 0.000 0.517 259 A N 0.452 123.258 122.820 -0.023 0.000 2.211 259 A HA 0.443 4.760 4.320 -0.005 0.000 0.208 259 A C 0.490 177.999 177.584 -0.124 0.000 1.250 259 A CA -0.266 51.729 52.037 -0.070 0.000 0.935 259 A CB 0.038 18.989 19.000 -0.082 0.000 0.982 259 A HN 0.375 nan 8.150 nan 0.000 0.490 260 L N 1.796 122.961 121.223 -0.096 0.000 2.584 260 L HA 0.107 4.445 4.340 -0.005 0.000 0.272 260 L C -1.101 175.688 176.870 -0.134 0.000 1.195 260 L CA -0.995 53.759 54.840 -0.144 0.000 0.920 260 L CB 0.502 42.568 42.059 0.012 0.000 1.173 260 L HN 0.228 nan 8.230 nan 0.000 0.489 261 P HA 0.094 nan 4.420 nan 0.000 0.241 261 P C 0.429 177.736 177.300 0.013 0.000 1.191 261 P CA 0.489 63.521 63.100 -0.113 0.000 0.771 261 P CB 0.606 32.206 31.700 -0.166 0.000 0.929 262 G N -0.523 108.329 108.800 0.086 0.000 2.328 262 G HA2 0.333 4.291 3.960 -0.005 0.000 0.295 262 G HA3 0.333 4.291 3.960 -0.005 0.000 0.295 262 G C -3.451 171.585 174.900 0.228 0.000 1.413 262 G CA -0.915 44.279 45.100 0.157 0.000 0.817 262 G HN -0.317 nan 8.290 nan 0.000 0.546 263 P HA 0.402 nan 4.420 nan 0.000 0.264 263 P C 0.009 177.351 177.300 0.071 0.000 1.179 263 P CA 0.839 63.995 63.100 0.092 0.000 0.763 263 P CB 1.019 32.742 31.700 0.039 0.000 0.806 264 A N 1.945 124.785 122.820 0.034 0.000 2.602 264 A HA 0.574 4.891 4.320 -0.005 0.000 0.290 264 A C -1.510 176.022 177.584 -0.087 0.000 1.114 264 A CA -0.584 51.395 52.037 -0.097 0.000 0.683 264 A CB 1.086 20.110 19.000 0.040 0.000 1.281 264 A HN 0.368 nan 8.150 nan 0.000 0.416 265 D N 0.756 121.046 120.400 -0.184 0.000 2.280 265 D HA 0.498 5.135 4.640 -0.005 0.000 0.236 265 D C -0.756 175.500 176.300 -0.073 0.000 1.082 265 D CA 0.117 54.048 54.000 -0.114 0.000 0.834 265 D CB 1.686 42.383 40.800 -0.171 0.000 1.100 265 D HN 0.201 nan 8.370 nan 0.000 0.486 266 V N 3.349 123.278 119.914 0.025 0.000 2.347 266 V HA 0.253 4.370 4.120 -0.005 0.000 0.280 266 V C 0.075 176.186 176.094 0.028 0.000 1.021 266 V CA -0.813 61.513 62.300 0.044 0.000 0.847 266 V CB 1.285 33.195 31.823 0.145 0.000 0.990 266 V HN 0.448 nan 8.190 nan 0.000 0.444 267 M N 7.457 127.024 119.600 -0.054 0.000 2.077 267 M HA 0.397 4.874 4.480 -0.005 0.000 0.348 267 M C -0.753 175.489 176.300 -0.097 0.000 1.252 267 M CA -0.053 55.176 55.300 -0.119 0.000 1.096 267 M CB 0.827 33.250 32.600 -0.294 0.000 1.568 267 M HN 0.361 nan 8.290 nan 0.000 0.456 268 V N 5.712 125.615 119.914 -0.019 0.000 2.368 268 V HA 0.258 4.375 4.120 -0.005 0.000 0.266 268 V C 0.073 176.138 176.094 -0.049 0.000 1.045 268 V CA -0.455 61.831 62.300 -0.023 0.000 0.899 268 V CB 0.562 32.440 31.823 0.092 0.000 1.006 268 V HN 0.806 nan 8.190 nan 0.000 0.470 269 E N 4.280 124.420 120.200 -0.099 0.000 2.103 269 E HA 0.625 4.972 4.350 -0.005 0.000 0.254 269 E C -0.224 176.215 176.600 -0.267 0.000 0.940 269 E CA -0.297 56.008 56.400 -0.158 0.000 0.771 269 E CB 0.796 30.438 29.700 -0.097 0.000 1.153 269 E HN 0.826 nan 8.360 nan 0.000 0.428 270 A N 3.784 126.512 122.820 -0.152 0.000 2.354 270 A HA 0.329 4.646 4.320 -0.005 0.000 0.321 270 A C 0.618 178.117 177.584 -0.141 0.000 1.125 270 A CA -0.686 51.269 52.037 -0.137 0.000 0.799 270 A CB 1.385 20.295 19.000 -0.150 0.000 1.293 270 A HN 0.659 nan 8.150 nan 0.000 0.452 271 K N 0.689 121.020 120.400 -0.116 0.000 2.280 271 K HA -0.083 4.234 4.320 -0.005 0.000 0.202 271 K C 1.438 177.812 176.600 -0.378 0.000 1.047 271 K CA 1.592 57.816 56.287 -0.104 0.000 0.942 271 K CB -0.107 32.439 32.500 0.078 0.000 0.739 271 K HN 0.792 nan 8.250 nan 0.000 0.457 272 G N 0.412 108.682 108.800 -0.884 0.000 3.088 272 G HA2 -0.045 3.913 3.960 -0.005 0.000 0.212 272 G HA3 -0.045 3.913 3.960 -0.005 0.000 0.212 272 G C -0.068 174.501 174.900 -0.551 0.000 1.173 272 G CA -0.226 44.128 45.100 -1.243 0.000 0.779 272 G HN 0.104 nan 8.290 nan 0.000 0.540 273 K N 0.670 120.857 120.400 -0.354 0.000 1.692 273 K HA -0.264 4.053 4.320 -0.005 0.000 0.132 273 K C 1.761 178.112 176.600 -0.415 0.000 1.028 273 K CA 1.874 57.998 56.287 -0.272 0.000 0.304 273 K CB -1.374 30.980 32.500 -0.243 0.000 0.686 273 K HN 0.490 nan 8.250 nan 0.000 0.815 274 E N 2.338 122.075 120.200 -0.772 0.000 2.478 274 E HA -0.126 4.221 4.350 -0.005 0.000 0.198 274 E C 1.042 177.451 176.600 -0.317 0.000 1.046 274 E CA 1.161 57.044 56.400 -0.862 0.000 0.870 274 E CB 0.035 28.928 29.700 -1.345 0.000 0.818 274 E HN 0.452 nan 8.360 nan 0.000 0.527 275 Q N 0.362 120.006 119.800 -0.259 0.000 2.319 275 Q HA 0.175 4.512 4.340 -0.005 0.000 0.202 275 Q C 0.720 176.668 176.000 -0.088 0.000 0.896 275 Q CA 0.744 56.487 55.803 -0.099 0.000 0.942 275 Q CB 1.088 29.794 28.738 -0.053 0.000 1.083 275 Q HN 0.330 nan 8.270 nan 0.000 0.510 276 G N 1.812 110.514 108.800 -0.164 0.000 4.804 276 G HA2 0.454 4.411 3.960 -0.005 0.000 0.310 276 G HA3 0.454 4.411 3.960 -0.005 0.000 0.310 276 G C 0.096 175.019 174.900 0.037 0.000 1.389 276 G CA -0.153 44.862 45.100 -0.141 0.000 1.106 276 G HN 0.048 nan 8.290 nan 0.000 0.595 277 L N 0.000 121.309 121.223 0.143 0.000 2.949 277 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 277 L CA 0.000 55.029 54.840 0.315 0.000 0.813 277 L CB 0.000 42.317 42.059 0.430 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502