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 1ho3_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGGGDSA TKSNFTVGKV GVENLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTD TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.853 176.870 -0.029 0.000 1.165 1 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 1 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 2 P HA 0.146 nan 4.420 nan 0.000 0.269 2 P C -1.202 176.062 177.300 -0.061 0.000 1.215 2 P CA -0.378 62.693 63.100 -0.049 0.000 0.780 2 P CB 0.376 32.045 31.700 -0.052 0.000 0.898 3 N N 2.610 121.263 118.700 -0.078 0.000 2.500 3 N HA 0.205 4.944 4.740 -0.002 0.000 0.236 3 N C -0.647 174.781 175.510 -0.138 0.000 1.022 3 N CA -0.161 52.833 53.050 -0.094 0.000 0.935 3 N CB 0.380 38.811 38.487 -0.093 0.000 1.147 3 N HN 0.231 nan 8.380 nan 0.000 0.512 4 I N 1.961 122.458 120.570 -0.122 0.000 2.321 4 I HA 0.182 4.350 4.170 -0.002 0.000 0.291 4 I C 0.739 176.769 176.117 -0.145 0.000 0.998 4 I CA -0.312 60.899 61.300 -0.147 0.000 1.227 4 I CB 0.742 38.681 38.000 -0.101 0.000 1.368 4 I HN 0.119 nan 8.210 nan 0.000 0.466 5 T N 7.514 121.934 114.554 -0.224 0.000 2.806 5 T HA 0.559 4.907 4.350 -0.002 0.000 0.290 5 T C 0.365 175.038 174.700 -0.044 0.000 0.966 5 T CA -0.236 61.770 62.100 -0.157 0.000 1.060 5 T CB 1.067 69.780 68.868 -0.258 0.000 0.927 5 T HN 0.259 nan 8.240 nan 0.000 0.485 6 I N 4.095 124.668 120.570 0.005 0.000 2.355 6 I HA 0.328 4.497 4.170 -0.002 0.000 0.288 6 I C -0.378 175.783 176.117 0.072 0.000 0.999 6 I CA -0.644 60.682 61.300 0.043 0.000 1.163 6 I CB 1.127 39.142 38.000 0.025 0.000 1.316 6 I HN 0.346 nan 8.210 nan 0.000 0.454 7 L N 6.554 127.841 121.223 0.107 0.000 2.262 7 L HA 0.565 4.904 4.340 -0.002 0.000 0.288 7 L C 0.432 177.353 176.870 0.085 0.000 1.035 7 L CA -0.458 54.444 54.840 0.104 0.000 0.820 7 L CB 1.335 43.474 42.059 0.133 0.000 1.204 7 L HN 0.623 nan 8.230 nan 0.000 0.424 8 A N 1.967 124.826 122.820 0.065 0.000 2.327 8 A HA 0.584 4.903 4.320 -0.002 0.000 0.283 8 A C 0.777 178.388 177.584 0.046 0.000 1.127 8 A CA -0.096 51.974 52.037 0.054 0.000 0.810 8 A CB 0.652 19.677 19.000 0.040 0.000 1.066 8 A HN 0.806 nan 8.150 nan 0.000 0.492 9 T N -1.551 113.022 114.554 0.032 0.000 3.087 9 T HA 0.535 4.884 4.350 -0.002 0.000 0.283 9 T C 0.934 175.608 174.700 -0.044 0.000 0.956 9 T CA 1.022 63.118 62.100 -0.007 0.000 0.894 9 T CB -0.327 68.526 68.868 -0.024 0.000 1.160 9 T HN 2.548 nan 8.240 nan 0.000 0.532 10 G N 0.751 109.542 108.800 -0.014 0.000 2.501 10 G HA2 0.395 4.354 3.960 -0.002 0.000 0.213 10 G HA3 0.395 4.354 3.960 -0.002 0.000 0.213 10 G C 0.328 175.227 174.900 -0.001 0.000 1.158 10 G CA 0.108 45.201 45.100 -0.013 0.000 1.079 10 G HN 2.035 nan 8.290 nan 0.000 0.586 11 G N -2.838 105.959 108.800 -0.004 0.000 2.781 11 G HA2 0.230 4.189 3.960 -0.002 0.000 0.683 11 G HA3 0.230 4.189 3.960 -0.002 0.000 0.683 11 G C 0.869 175.799 174.900 0.050 0.000 1.390 11 G CA 0.734 45.852 45.100 0.030 0.000 0.850 11 G HN 1.950 nan 8.290 nan 0.000 0.557 12 T N 0.629 115.221 114.554 0.064 0.000 2.737 12 T HA -0.213 4.136 4.350 -0.002 0.000 0.269 12 T C 2.585 177.313 174.700 0.046 0.000 1.040 12 T CA 2.057 64.190 62.100 0.054 0.000 1.142 12 T CB -0.238 68.655 68.868 0.042 0.000 0.861 12 T HN 0.948 nan 8.240 nan 0.000 0.456 13 I N 1.356 121.959 120.570 0.055 0.000 2.381 13 I HA -0.146 4.023 4.170 -0.002 0.000 0.255 13 I C 1.509 177.652 176.117 0.044 0.000 1.140 13 I CA 1.038 62.369 61.300 0.052 0.000 1.404 13 I CB -0.254 37.781 38.000 0.059 0.000 1.075 13 I HN 0.176 nan 8.210 nan 0.000 0.433 14 A N -0.132 122.713 122.820 0.042 0.000 2.985 14 A HA 0.786 5.105 4.320 -0.002 0.000 0.303 14 A C 0.395 178.002 177.584 0.038 0.000 1.048 14 A CA 0.235 52.295 52.037 0.037 0.000 1.016 14 A CB -0.725 18.296 19.000 0.034 0.000 1.118 14 A HN 0.460 nan 8.150 nan 0.000 0.529 15 G N -1.685 107.140 108.800 0.041 0.000 2.655 15 G HA2 0.578 4.537 3.960 -0.002 0.000 0.296 15 G HA3 0.578 4.537 3.960 -0.002 0.000 0.296 15 G C -0.200 174.732 174.900 0.054 0.000 1.485 15 G CA 0.367 45.497 45.100 0.051 0.000 0.869 15 G HN 0.881 nan 8.290 nan 0.000 0.540 16 G N -0.833 108.008 108.800 0.067 0.000 3.382 16 G HA2 0.832 4.791 3.960 -0.002 0.000 0.183 16 G HA3 0.832 4.791 3.960 -0.002 0.000 0.183 16 G C 0.474 175.456 174.900 0.137 0.000 1.246 16 G CA 0.619 45.764 45.100 0.075 0.000 0.828 16 G HN 1.759 nan 8.290 nan 0.000 0.728 17 G N -0.809 108.061 108.800 0.117 0.000 3.064 17 G HA2 0.401 4.360 3.960 -0.002 0.000 0.151 17 G HA3 0.401 4.360 3.960 -0.002 0.000 0.151 17 G C 0.294 175.241 174.900 0.078 0.000 1.489 17 G CA 1.383 46.563 45.100 0.132 0.000 1.066 17 G HN 0.680 nan 8.290 nan 0.000 0.740 18 D N -1.099 119.344 120.400 0.071 0.000 2.017 18 D HA 0.135 4.773 4.640 -0.002 0.000 0.336 18 D C 0.937 177.260 176.300 0.039 0.000 1.104 18 D CA 1.208 55.235 54.000 0.046 0.000 0.965 18 D CB 0.394 41.217 40.800 0.037 0.000 1.864 18 D HN 0.659 nan 8.370 nan 0.000 0.538 19 S N -0.589 115.139 115.700 0.046 0.000 2.720 19 S HA 0.713 5.182 4.470 -0.002 0.000 0.287 19 S C 0.773 175.394 174.600 0.036 0.000 1.168 19 S CA -0.165 58.056 58.200 0.035 0.000 0.832 19 S CB 1.683 64.901 63.200 0.030 0.000 1.166 19 S HN 0.218 nan 8.310 nan 0.000 0.493 20 A N 0.645 123.480 122.820 0.025 0.000 1.970 20 A HA 0.154 4.473 4.320 -0.002 0.000 0.216 20 A C 1.940 179.537 177.584 0.022 0.000 1.170 20 A CA 1.735 53.783 52.037 0.018 0.000 0.645 20 A CB -1.546 17.459 19.000 0.009 0.000 0.816 20 A HN 0.823 nan 8.150 nan 0.000 0.447 21 T N 0.397 114.967 114.554 0.026 0.000 2.737 21 T HA 0.005 4.354 4.350 -0.002 0.000 0.265 21 T C 0.819 175.547 174.700 0.047 0.000 1.038 21 T CA 1.553 63.670 62.100 0.029 0.000 1.144 21 T CB -0.189 68.693 68.868 0.024 0.000 0.866 21 T HN 0.785 nan 8.240 nan 0.000 0.434 22 K N 0.710 121.145 120.400 0.059 0.000 2.508 22 K HA 0.652 4.971 4.320 -0.002 0.000 0.260 22 K C -1.444 175.228 176.600 0.120 0.000 0.949 22 K CA -0.946 55.397 56.287 0.092 0.000 0.834 22 K CB 2.312 34.852 32.500 0.065 0.000 1.365 22 K HN 0.134 nan 8.250 nan 0.000 0.437 23 S N 0.498 116.323 115.700 0.209 0.000 2.556 23 S HA 0.391 4.860 4.470 -0.002 0.000 0.271 23 S C -1.069 173.668 174.600 0.227 0.000 1.135 23 S CA -1.109 57.242 58.200 0.251 0.000 0.858 23 S CB 1.142 64.530 63.200 0.313 0.000 1.114 23 S HN 0.625 nan 8.310 nan 0.000 0.468 24 N N 1.983 120.749 118.700 0.110 0.000 3.170 24 N HA 0.274 5.013 4.740 -0.002 0.000 0.305 24 N C -0.841 174.643 175.510 -0.043 0.000 1.499 24 N CA -0.261 52.739 53.050 -0.083 0.000 1.110 24 N CB -0.177 38.277 38.487 -0.055 0.000 1.390 24 N HN 0.660 nan 8.380 nan 0.000 0.508 25 F N -0.071 119.883 119.950 0.006 0.000 2.538 25 F HA 0.253 4.779 4.527 -0.002 0.000 0.371 25 F C 1.607 177.411 175.800 0.006 0.000 1.087 25 F CA -0.792 57.213 58.000 0.009 0.000 1.250 25 F CB 0.061 39.069 39.000 0.013 0.000 1.110 25 F HN 0.015 nan 8.300 nan 0.000 0.570 26 T N -0.122 114.500 114.554 0.115 0.000 3.447 26 T HA 0.277 4.625 4.350 -0.002 0.000 0.218 26 T C 1.050 175.791 174.700 0.068 0.000 0.972 26 T CA 1.047 63.172 62.100 0.042 0.000 1.264 26 T CB -0.178 68.694 68.868 0.008 0.000 1.284 26 T HN 0.668 nan 8.240 nan 0.000 0.361 27 V N -1.731 118.217 119.914 0.057 0.000 3.177 27 V HA 0.757 4.876 4.120 -0.002 0.000 0.220 27 V C 0.911 177.031 176.094 0.043 0.000 1.395 27 V CA 0.505 62.831 62.300 0.044 0.000 1.317 27 V CB 0.154 31.987 31.823 0.016 0.000 1.148 27 V HN 0.918 nan 8.190 nan 0.000 0.499 28 G N -1.043 107.780 108.800 0.038 0.000 2.911 28 G HA2 0.668 4.627 3.960 -0.002 0.000 0.299 28 G HA3 0.668 4.627 3.960 -0.002 0.000 0.299 28 G C -0.607 174.317 174.900 0.040 0.000 1.283 28 G CA 0.103 45.224 45.100 0.035 0.000 0.805 28 G HN 0.027 nan 8.290 nan 0.000 0.548 29 K N -1.482 118.938 120.400 0.033 0.000 2.055 29 K HA 0.194 4.513 4.320 -0.002 0.000 0.128 29 K C -1.039 175.577 176.600 0.028 0.000 1.918 29 K CA 0.134 56.441 56.287 0.033 0.000 0.985 29 K CB 0.245 32.772 32.500 0.044 0.000 1.971 29 K HN 0.839 nan 8.250 nan 0.000 0.385 30 V N -0.781 119.148 119.914 0.025 0.000 3.108 30 V HA 0.572 4.691 4.120 -0.002 0.000 0.287 30 V C 0.596 176.703 176.094 0.021 0.000 1.436 30 V CA -0.053 62.260 62.300 0.023 0.000 1.001 30 V CB 1.822 33.660 31.823 0.025 0.000 1.141 30 V HN 0.253 nan 8.190 nan 0.000 0.443 31 G N 2.267 111.079 108.800 0.019 0.000 2.355 31 G HA2 0.217 4.176 3.960 -0.002 0.000 0.175 31 G HA3 0.217 4.176 3.960 -0.002 0.000 0.175 31 G C 0.999 175.911 174.900 0.021 0.000 1.624 31 G CA 1.052 46.163 45.100 0.018 0.000 1.021 31 G HN 1.273 nan 8.290 nan 0.000 0.465 32 V N -0.110 119.816 119.914 0.020 0.000 2.735 32 V HA 0.109 4.228 4.120 -0.002 0.000 0.234 32 V C 2.545 178.652 176.094 0.021 0.000 1.121 32 V CA 1.491 63.804 62.300 0.022 0.000 1.160 32 V CB -0.161 31.675 31.823 0.022 0.000 0.908 32 V HN 0.681 nan 8.190 nan 0.000 0.495 33 E N 0.211 120.422 120.200 0.018 0.000 2.409 33 E HA -0.184 4.165 4.350 -0.002 0.000 0.198 33 E C 1.540 178.152 176.600 0.020 0.000 1.024 33 E CA 0.922 57.332 56.400 0.018 0.000 0.861 33 E CB -0.833 28.876 29.700 0.015 0.000 0.788 33 E HN 0.656 nan 8.360 nan 0.000 0.521 34 N N 0.906 119.618 118.700 0.021 0.000 2.149 34 N HA -0.117 4.622 4.740 -0.002 0.000 0.188 34 N C 0.764 176.289 175.510 0.026 0.000 1.019 34 N CA 0.868 53.932 53.050 0.022 0.000 0.857 34 N CB -0.073 38.427 38.487 0.022 0.000 0.997 34 N HN 0.189 nan 8.380 nan 0.000 0.426 35 L N 0.910 122.149 121.223 0.027 0.000 2.939 35 L HA 0.123 4.462 4.340 -0.002 0.000 0.239 35 L C 0.979 177.868 176.870 0.031 0.000 1.325 35 L CA 0.255 55.114 54.840 0.032 0.000 1.170 35 L CB 0.258 42.337 42.059 0.033 0.000 1.538 35 L HN -0.120 nan 8.230 nan 0.000 0.452 36 V N -2.436 117.495 119.914 0.030 0.000 3.041 36 V HA 0.044 4.163 4.120 -0.002 0.000 0.243 36 V C 1.523 177.635 176.094 0.029 0.000 1.684 36 V CA 0.120 62.437 62.300 0.029 0.000 1.063 36 V CB 0.267 32.103 31.823 0.021 0.000 0.978 36 V HN 0.371 nan 8.190 nan 0.000 0.413 37 N N 1.634 120.349 118.700 0.026 0.000 2.333 37 N HA 0.057 4.796 4.740 -0.002 0.000 0.178 37 N C 1.819 177.344 175.510 0.026 0.000 1.018 37 N CA 1.374 54.438 53.050 0.023 0.000 0.882 37 N CB 0.064 38.562 38.487 0.019 0.000 0.984 37 N HN 0.498 nan 8.380 nan 0.000 0.434 38 A N 0.868 123.705 122.820 0.029 0.000 1.930 38 A HA -0.003 4.316 4.320 -0.002 0.000 0.217 38 A C 1.180 178.785 177.584 0.035 0.000 1.175 38 A CA 0.886 52.941 52.037 0.030 0.000 0.627 38 A CB -0.093 18.927 19.000 0.033 0.000 0.815 38 A HN 0.081 nan 8.150 nan 0.000 0.443 39 V N 1.683 121.623 119.914 0.044 0.000 2.205 39 V HA 0.161 4.279 4.120 -0.002 0.000 0.263 39 V C -1.660 174.467 176.094 0.056 0.000 1.138 39 V CA -0.750 61.583 62.300 0.055 0.000 1.059 39 V CB 0.738 32.613 31.823 0.087 0.000 1.232 39 V HN 0.376 nan 8.190 nan 0.000 0.469 40 P HA -0.165 nan 4.420 nan 0.000 0.226 40 P C 0.922 178.248 177.300 0.045 0.000 1.146 40 P CA 0.965 64.086 63.100 0.035 0.000 0.773 40 P CB 0.519 32.233 31.700 0.022 0.000 0.772 41 Q N -0.462 119.370 119.800 0.053 0.000 2.297 41 Q HA 0.024 4.363 4.340 -0.002 0.000 0.204 41 Q C 2.336 178.434 176.000 0.163 0.000 0.962 41 Q CA 0.767 56.616 55.803 0.076 0.000 0.879 41 Q CB -0.875 27.858 28.738 -0.009 0.000 0.947 41 Q HN 0.291 nan 8.270 nan 0.000 0.462 42 L N 0.499 121.818 121.223 0.160 0.000 2.012 42 L HA -0.238 4.100 4.340 -0.002 0.000 0.210 42 L C 1.933 178.844 176.870 0.069 0.000 1.073 42 L CA 1.361 56.276 54.840 0.125 0.000 0.748 42 L CB -0.503 41.602 42.059 0.076 0.000 0.891 42 L HN 0.216 nan 8.230 nan 0.000 0.431 43 K N -0.071 120.361 120.400 0.053 0.000 2.366 43 K HA -0.231 4.088 4.320 -0.002 0.000 0.202 43 K C 1.225 177.845 176.600 0.034 0.000 1.045 43 K CA 1.494 57.800 56.287 0.032 0.000 0.934 43 K CB -0.241 32.275 32.500 0.027 0.000 0.746 43 K HN 0.364 nan 8.250 nan 0.000 0.470 44 D N 0.140 120.573 120.400 0.055 0.000 2.305 44 D HA -0.006 4.632 4.640 -0.002 0.000 0.206 44 D C 1.590 177.917 176.300 0.044 0.000 0.974 44 D CA 0.615 54.647 54.000 0.054 0.000 0.871 44 D CB 0.272 41.117 40.800 0.075 0.000 0.947 44 D HN 0.359 nan 8.370 nan 0.000 0.516 45 I N -3.852 116.740 120.570 0.037 0.000 4.181 45 I HA 0.569 4.738 4.170 -0.002 0.000 0.331 45 I C 0.487 176.586 176.117 -0.030 0.000 1.312 45 I CA -0.321 60.977 61.300 -0.005 0.000 1.146 45 I CB 0.581 38.550 38.000 -0.052 0.000 1.074 45 I HN -0.146 nan 8.210 nan 0.000 0.402 46 A N 1.085 123.891 122.820 -0.022 0.000 2.540 46 A HA 0.520 4.839 4.320 -0.002 0.000 0.291 46 A C -1.601 175.968 177.584 -0.025 0.000 1.083 46 A CA -0.763 51.254 52.037 -0.034 0.000 0.650 46 A CB 0.593 19.559 19.000 -0.056 0.000 1.292 46 A HN 0.276 nan 8.150 nan 0.000 0.435 47 N N 0.326 119.006 118.700 -0.033 0.000 2.699 47 N HA 0.449 5.188 4.740 -0.002 0.000 0.232 47 N C -0.904 174.583 175.510 -0.039 0.000 1.027 47 N CA -0.377 52.655 53.050 -0.029 0.000 0.920 47 N CB 1.522 39.990 38.487 -0.032 0.000 1.148 47 N HN 0.391 nan 8.380 nan 0.000 0.509 48 V N 2.156 122.052 119.914 -0.029 0.000 2.583 48 V HA 0.178 4.297 4.120 -0.002 0.000 0.287 48 V C 0.389 176.467 176.094 -0.027 0.000 1.051 48 V CA -0.114 62.167 62.300 -0.031 0.000 1.010 48 V CB 1.025 32.837 31.823 -0.017 0.000 0.988 48 V HN 0.562 nan 8.190 nan 0.000 0.478 49 K N 3.003 123.383 120.400 -0.035 0.000 2.397 49 K HA 0.684 5.003 4.320 -0.002 0.000 0.253 49 K C -0.099 176.493 176.600 -0.013 0.000 0.932 49 K CA -0.415 55.856 56.287 -0.026 0.000 0.795 49 K CB 1.833 34.309 32.500 -0.040 0.000 1.159 49 K HN 0.846 nan 8.250 nan 0.000 0.424 50 G N 1.923 110.723 108.800 0.001 0.000 2.509 50 G HA2 0.509 4.468 3.960 -0.002 0.000 0.328 50 G HA3 0.509 4.468 3.960 -0.002 0.000 0.328 50 G C -1.381 173.532 174.900 0.021 0.000 1.194 50 G CA -0.355 44.753 45.100 0.014 0.000 0.967 50 G HN 0.643 nan 8.290 nan 0.000 0.488 51 E N -0.510 119.709 120.200 0.031 0.000 2.830 51 E HA 0.156 4.505 4.350 -0.002 0.000 0.333 51 E C -1.447 175.177 176.600 0.039 0.000 0.974 51 E CA -0.554 55.867 56.400 0.035 0.000 0.819 51 E CB 1.414 31.141 29.700 0.044 0.000 1.293 51 E HN 0.342 nan 8.360 nan 0.000 0.419 52 Q N 3.666 123.485 119.800 0.032 0.000 2.337 52 Q HA 0.254 4.593 4.340 -0.002 0.000 0.255 52 Q C -0.094 175.925 176.000 0.030 0.000 0.997 52 Q CA 0.034 55.855 55.803 0.030 0.000 0.925 52 Q CB 1.435 30.186 28.738 0.022 0.000 1.212 52 Q HN 0.541 nan 8.270 nan 0.000 0.436 53 V N 3.866 123.802 119.914 0.036 0.000 2.446 53 V HA 0.101 4.220 4.120 -0.002 0.000 0.244 53 V C 0.602 176.709 176.094 0.022 0.000 1.039 53 V CA 0.948 63.269 62.300 0.036 0.000 1.045 53 V CB 0.302 32.154 31.823 0.049 0.000 0.681 53 V HN 0.607 nan 8.190 nan 0.000 0.459 54 V N -1.194 118.729 119.914 0.015 0.000 3.285 54 V HA 0.501 4.620 4.120 -0.002 0.000 0.293 54 V C -2.017 174.074 176.094 -0.005 0.000 1.563 54 V CA -0.638 61.663 62.300 0.000 0.000 1.058 54 V CB 2.498 34.315 31.823 -0.009 0.000 1.142 54 V HN 0.438 nan 8.190 nan 0.000 0.470 55 N N 1.378 120.070 118.700 -0.014 0.000 2.732 55 N HA 0.525 5.263 4.740 -0.002 0.000 0.235 55 N C -0.945 174.552 175.510 -0.022 0.000 1.466 55 N CA -0.138 52.904 53.050 -0.014 0.000 0.751 55 N CB 0.473 38.959 38.487 -0.002 0.000 1.317 55 N HN 0.768 nan 8.380 nan 0.000 0.525 56 I N -2.233 118.311 120.570 -0.042 0.000 3.264 56 I HA 0.874 5.042 4.170 -0.002 0.000 0.309 56 I C 0.547 176.634 176.117 -0.050 0.000 1.099 56 I CA -1.520 59.754 61.300 -0.044 0.000 0.989 56 I CB 1.648 39.614 38.000 -0.056 0.000 1.250 56 I HN 0.147 nan 8.210 nan 0.000 0.478 57 G N 0.698 109.480 108.800 -0.031 0.000 2.353 57 G HA2 0.337 4.296 3.960 -0.002 0.000 0.284 57 G HA3 0.337 4.296 3.960 -0.002 0.000 0.284 57 G C 0.837 175.718 174.900 -0.031 0.000 1.172 57 G CA 0.022 45.115 45.100 -0.013 0.000 0.854 57 G HN 0.893 nan 8.290 nan 0.000 0.485 58 S N 1.661 117.342 115.700 -0.032 0.000 2.462 58 S HA -0.260 4.209 4.470 -0.002 0.000 0.243 58 S C 1.973 176.600 174.600 0.045 0.000 1.003 58 S CA 1.569 59.765 58.200 -0.007 0.000 0.970 58 S CB -0.244 63.042 63.200 0.143 0.000 0.762 58 S HN 0.795 nan 8.310 nan 0.000 0.510 59 Q N 0.961 120.784 119.800 0.038 0.000 2.364 59 Q HA -0.121 4.218 4.340 -0.002 0.000 0.209 59 Q C 0.178 176.175 176.000 -0.005 0.000 0.977 59 Q CA 1.478 57.299 55.803 0.030 0.000 0.885 59 Q CB -0.430 28.324 28.738 0.027 0.000 0.941 59 Q HN 0.537 nan 8.270 nan 0.000 0.464 60 D N 0.216 120.600 120.400 -0.027 0.000 2.431 60 D HA 0.144 4.783 4.640 -0.002 0.000 0.213 60 D C 0.089 176.332 176.300 -0.096 0.000 1.130 60 D CA -0.317 53.649 54.000 -0.057 0.000 0.834 60 D CB 0.125 40.894 40.800 -0.051 0.000 0.985 60 D HN 0.179 nan 8.370 nan 0.000 0.504 61 M N 2.493 122.038 119.600 -0.092 0.000 2.247 61 M HA 0.029 4.507 4.480 -0.002 0.000 0.318 61 M C 0.092 176.203 176.300 -0.316 0.000 1.054 61 M CA 0.350 55.559 55.300 -0.151 0.000 1.117 61 M CB 0.218 32.812 32.600 -0.011 0.000 1.515 61 M HN 0.130 nan 8.290 nan 0.000 0.442 62 N N 1.235 119.638 118.700 -0.495 0.000 3.046 62 N HA 0.221 4.960 4.740 -0.002 0.000 0.243 62 N C -0.785 174.248 175.510 -0.794 0.000 1.452 62 N CA -0.721 51.960 53.050 -0.615 0.000 0.882 62 N CB 0.356 38.645 38.487 -0.332 0.000 1.425 62 N HN 0.468 nan 8.380 nan 0.000 0.517 63 D N 0.683 120.673 120.400 -0.683 0.000 2.170 63 D HA -0.211 4.428 4.640 -0.002 0.000 0.193 63 D C 1.232 177.380 176.300 -0.253 0.000 1.004 63 D CA 2.022 55.739 54.000 -0.472 0.000 0.860 63 D CB -0.485 40.159 40.800 -0.261 0.000 0.931 63 D HN 0.576 nan 8.370 nan 0.000 0.448 64 N N -0.284 118.299 118.700 -0.195 0.000 2.058 64 N HA -0.109 4.629 4.740 -0.002 0.000 0.191 64 N C 1.919 177.396 175.510 -0.055 0.000 1.037 64 N CA 1.192 54.184 53.050 -0.095 0.000 0.848 64 N CB -0.117 38.321 38.487 -0.082 0.000 1.021 64 N HN 0.000 nan 8.380 nan 0.000 0.422 65 V N 0.169 120.033 119.914 -0.083 0.000 2.332 65 V HA -0.232 3.887 4.120 -0.002 0.000 0.248 65 V C 1.801 177.974 176.094 0.131 0.000 1.055 65 V CA 1.417 63.722 62.300 0.008 0.000 1.038 65 V CB -0.713 31.105 31.823 -0.009 0.000 0.651 65 V HN 0.430 nan 8.190 nan 0.000 0.450 66 W N 0.115 121.305 121.300 -0.184 0.000 2.332 66 W HA -0.110 4.549 4.660 -0.002 0.000 0.321 66 W C 2.414 178.842 176.519 -0.151 0.000 1.219 66 W CA 0.923 58.074 57.345 -0.324 0.000 1.277 66 W CB -1.435 27.485 29.460 -0.899 0.000 1.161 66 W HN 0.169 nan 8.180 nan 0.000 0.476 67 L N -0.402 120.883 121.223 0.102 0.000 2.081 67 L HA -0.282 4.057 4.340 -0.002 0.000 0.212 67 L C 2.259 179.207 176.870 0.130 0.000 1.080 67 L CA 1.837 56.770 54.840 0.156 0.000 0.754 67 L CB -1.264 40.849 42.059 0.091 0.000 0.893 67 L HN 0.012 nan 8.230 nan 0.000 0.433 68 T N 0.039 114.649 114.554 0.093 0.000 2.701 68 T HA -0.154 4.195 4.350 -0.002 0.000 0.263 68 T C 1.968 176.716 174.700 0.080 0.000 1.040 68 T CA 1.119 63.263 62.100 0.073 0.000 1.147 68 T CB -0.279 68.621 68.868 0.054 0.000 0.865 68 T HN 0.183 nan 8.240 nan 0.000 0.426 69 L N 0.819 122.103 121.223 0.102 0.000 2.042 69 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 69 L C 3.061 179.959 176.870 0.048 0.000 1.076 69 L CA 1.353 56.241 54.840 0.081 0.000 0.749 69 L CB -0.777 41.348 42.059 0.110 0.000 0.893 69 L HN 0.270 nan 8.230 nan 0.000 0.432 70 A N 0.437 123.325 122.820 0.113 0.000 1.859 70 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 70 A C 2.311 179.903 177.584 0.013 0.000 1.198 70 A CA 2.140 54.221 52.037 0.075 0.000 0.629 70 A CB -0.476 18.647 19.000 0.205 0.000 0.830 70 A HN 0.357 nan 8.150 nan 0.000 0.446 71 K N -0.602 119.825 120.400 0.045 0.000 2.026 71 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 71 K C 2.200 178.809 176.600 0.014 0.000 1.048 71 K CA 1.613 57.916 56.287 0.027 0.000 0.929 71 K CB -0.172 32.352 32.500 0.041 0.000 0.713 71 K HN 0.337 nan 8.250 nan 0.000 0.439 72 K N 1.808 122.222 120.400 0.022 0.000 2.020 72 K HA -0.130 4.189 4.320 -0.002 0.000 0.212 72 K C 1.775 178.382 176.600 0.011 0.000 1.050 72 K CA 1.499 57.806 56.287 0.033 0.000 0.929 72 K CB -0.410 32.120 32.500 0.049 0.000 0.714 72 K HN 0.116 nan 8.250 nan 0.000 0.443 73 I N 0.828 121.338 120.570 -0.099 0.000 2.179 73 I HA -0.303 3.866 4.170 -0.002 0.000 0.242 73 I C 1.818 177.812 176.117 -0.206 0.000 1.088 73 I CA 1.274 62.369 61.300 -0.340 0.000 1.357 73 I CB -0.501 37.180 38.000 -0.531 0.000 1.051 73 I HN 0.237 nan 8.210 nan 0.000 0.409 74 N N 0.481 119.109 118.700 -0.119 0.000 2.137 74 N HA -0.158 4.581 4.740 -0.002 0.000 0.190 74 N C 1.829 177.341 175.510 0.003 0.000 1.017 74 N CA 1.916 54.931 53.050 -0.057 0.000 0.859 74 N CB -0.685 37.778 38.487 -0.040 0.000 1.002 74 N HN 0.357 nan 8.380 nan 0.000 0.428 75 T N 0.772 115.339 114.554 0.023 0.000 2.812 75 T HA -0.056 4.293 4.350 -0.002 0.000 0.264 75 T C 0.978 175.731 174.700 0.089 0.000 1.042 75 T CA 1.118 63.247 62.100 0.049 0.000 1.140 75 T CB -0.170 68.726 68.868 0.046 0.000 0.870 75 T HN 0.161 nan 8.240 nan 0.000 0.445 76 D N 0.025 120.517 120.400 0.153 0.000 2.349 76 D HA 0.085 4.724 4.640 -0.002 0.000 0.215 76 D C 1.924 178.409 176.300 0.309 0.000 1.016 76 D CA -0.042 54.094 54.000 0.227 0.000 0.870 76 D CB -0.501 40.497 40.800 0.331 0.000 0.917 76 D HN 0.283 nan 8.370 nan 0.000 0.524 77 c N 1.029 119.833 118.600 0.340 0.000 2.363 77 c HA -0.230 4.339 4.570 -0.002 0.000 0.274 77 c C 1.988 176.181 174.090 0.172 0.000 1.183 77 c CA 1.329 57.864 56.329 0.342 0.000 1.771 77 c CB -0.664 41.947 42.510 0.167 0.000 2.059 77 c HN 0.377 nan 8.230 nan 0.000 0.455 78 D N -0.325 120.134 120.400 0.099 0.000 2.264 78 D HA -0.088 4.551 4.640 -0.002 0.000 0.208 78 D C 2.030 178.343 176.300 0.022 0.000 0.966 78 D CA 1.016 55.045 54.000 0.049 0.000 0.864 78 D CB -0.354 40.468 40.800 0.036 0.000 0.933 78 D HN 0.679 nan 8.370 nan 0.000 0.499 79 K N -0.214 120.198 120.400 0.021 0.000 2.361 79 K HA 0.046 4.365 4.320 -0.002 0.000 0.196 79 K C 1.156 177.717 176.600 -0.064 0.000 1.039 79 K CA 0.348 56.627 56.287 -0.013 0.000 1.001 79 K CB 0.655 33.155 32.500 0.000 0.000 0.795 79 K HN -0.091 nan 8.250 nan 0.000 0.495 80 T N -0.457 114.027 114.554 -0.116 0.000 2.888 80 T HA 0.157 4.505 4.350 -0.002 0.000 0.288 80 T C -0.583 173.997 174.700 -0.201 0.000 1.063 80 T CA -0.812 61.154 62.100 -0.224 0.000 1.010 80 T CB 1.525 70.120 68.868 -0.456 0.000 1.214 80 T HN -0.137 nan 8.240 nan 0.000 0.533 81 D N 0.299 120.576 120.400 -0.205 0.000 2.367 81 D HA 0.330 4.969 4.640 -0.002 0.000 0.207 81 D C 0.719 176.941 176.300 -0.129 0.000 1.034 81 D CA 0.519 54.442 54.000 -0.129 0.000 0.861 81 D CB 0.627 41.371 40.800 -0.092 0.000 0.943 81 D HN 0.773 nan 8.370 nan 0.000 0.515 82 G N -0.132 108.509 108.800 -0.265 0.000 2.377 82 G HA2 0.386 4.345 3.960 -0.002 0.000 0.297 82 G HA3 0.386 4.345 3.960 -0.002 0.000 0.297 82 G C -1.794 172.924 174.900 -0.303 0.000 1.547 82 G CA -0.948 44.071 45.100 -0.136 0.000 0.833 82 G HN -0.091 nan 8.290 nan 0.000 0.583 83 F N -0.184 119.750 119.950 -0.026 0.000 2.522 83 F HA 0.759 5.285 4.527 -0.002 0.000 0.324 83 F C 0.217 176.000 175.800 -0.028 0.000 1.077 83 F CA -1.167 56.820 58.000 -0.022 0.000 0.944 83 F CB 2.634 41.625 39.000 -0.015 0.000 1.175 83 F HN 0.303 nan 8.300 nan 0.000 0.468 84 V N 4.130 124.137 119.914 0.155 0.000 2.531 84 V HA 0.481 4.599 4.120 -0.002 0.000 0.301 84 V C -0.418 175.729 176.094 0.087 0.000 1.034 84 V CA -0.713 61.632 62.300 0.076 0.000 0.865 84 V CB 1.962 33.797 31.823 0.020 0.000 0.995 84 V HN 0.559 nan 8.190 nan 0.000 0.424 85 I N 4.262 124.872 120.570 0.066 0.000 2.382 85 I HA 0.383 4.552 4.170 -0.002 0.000 0.286 85 I C 0.568 176.732 176.117 0.079 0.000 1.002 85 I CA -0.398 60.950 61.300 0.080 0.000 1.135 85 I CB 2.178 40.227 38.000 0.082 0.000 1.288 85 I HN 0.706 nan 8.210 nan 0.000 0.448 86 T N 2.330 116.937 114.554 0.088 0.000 2.897 86 T HA 0.407 4.756 4.350 -0.002 0.000 0.294 86 T C -0.418 174.381 174.700 0.165 0.000 1.004 86 T CA -0.225 61.930 62.100 0.092 0.000 1.106 86 T CB 1.383 70.291 68.868 0.066 0.000 0.949 86 T HN 0.644 nan 8.240 nan 0.000 0.520 87 H N 0.275 119.362 119.070 0.027 0.000 3.003 87 H HA 0.432 4.986 4.556 -0.002 0.000 0.327 87 H C 0.030 175.391 175.328 0.055 0.000 1.353 87 H CA -0.154 55.921 56.048 0.044 0.000 1.142 87 H CB 1.413 31.200 29.762 0.042 0.000 1.864 87 H HN 1.052 nan 8.280 nan 0.000 0.529 88 G N -0.054 108.863 108.800 0.195 0.000 2.606 88 G HA2 0.264 4.223 3.960 -0.002 0.000 0.252 88 G HA3 0.264 4.223 3.960 -0.002 0.000 0.252 88 G C 0.986 176.118 174.900 0.387 0.000 1.206 88 G CA 0.292 45.523 45.100 0.219 0.000 0.861 88 G HN 0.664 nan 8.290 nan 0.000 0.561 89 T N -2.168 112.562 114.554 0.293 0.000 3.051 89 T HA 0.007 4.356 4.350 -0.002 0.000 0.255 89 T C 1.421 176.349 174.700 0.380 0.000 1.085 89 T CA 1.074 63.413 62.100 0.399 0.000 1.109 89 T CB 0.037 69.167 68.868 0.437 0.000 0.921 89 T HN 0.299 nan 8.240 nan 0.000 0.488 90 D N 2.853 123.405 120.400 0.252 0.000 2.104 90 D HA -0.076 4.563 4.640 -0.002 0.000 0.194 90 D C 1.963 178.395 176.300 0.219 0.000 0.994 90 D CA 2.149 56.262 54.000 0.188 0.000 0.830 90 D CB -0.390 40.490 40.800 0.133 0.000 0.959 90 D HN 0.702 nan 8.370 nan 0.000 0.452 91 T N -2.686 112.040 114.554 0.288 0.000 3.228 91 T HA 0.247 4.596 4.350 -0.002 0.000 0.278 91 T C 1.362 176.246 174.700 0.305 0.000 1.014 91 T CA -0.290 61.993 62.100 0.305 0.000 0.904 91 T CB -0.090 68.966 68.868 0.313 0.000 1.110 91 T HN -0.049 nan 8.240 nan 0.000 0.541 92 M N 2.435 122.167 119.600 0.221 0.000 2.149 92 M HA -0.153 4.326 4.480 -0.002 0.000 0.261 92 M C 2.291 178.553 176.300 -0.063 0.000 1.064 92 M CA 2.209 57.430 55.300 -0.132 0.000 1.102 92 M CB -0.213 32.315 32.600 -0.120 0.000 1.369 92 M HN 0.517 nan 8.290 nan 0.000 0.408 93 E N -0.692 119.584 120.200 0.126 0.000 2.268 93 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 93 E C 1.427 178.087 176.600 0.101 0.000 0.995 93 E CA 1.424 57.890 56.400 0.110 0.000 0.836 93 E CB -0.448 29.357 29.700 0.175 0.000 0.763 93 E HN 0.696 nan 8.360 nan 0.000 0.491 94 E N 0.635 120.930 120.200 0.158 0.000 2.086 94 E HA -0.044 4.304 4.350 -0.002 0.000 0.190 94 E C 1.938 178.521 176.600 -0.027 0.000 0.975 94 E CA 1.366 57.895 56.400 0.215 0.000 0.813 94 E CB 0.121 30.091 29.700 0.451 0.000 0.768 94 E HN 0.223 nan 8.360 nan 0.000 0.457 95 T N 1.151 115.697 114.554 -0.013 0.000 2.812 95 T HA -0.094 4.255 4.350 -0.002 0.000 0.264 95 T C 2.046 176.567 174.700 -0.300 0.000 1.042 95 T CA 1.077 62.981 62.100 -0.326 0.000 1.140 95 T CB -0.193 68.700 68.868 0.041 0.000 0.870 95 T HN 0.201 nan 8.240 nan 0.000 0.445 96 A N 0.832 123.540 122.820 -0.187 0.000 1.908 96 A HA -0.153 4.165 4.320 -0.002 0.000 0.218 96 A C 2.133 179.675 177.584 -0.070 0.000 1.181 96 A CA 1.658 53.612 52.037 -0.137 0.000 0.627 96 A CB -1.032 17.897 19.000 -0.119 0.000 0.818 96 A HN 0.539 nan 8.150 nan 0.000 0.445 97 Y N -0.845 119.342 120.300 -0.188 0.000 2.200 97 Y HA -0.152 4.397 4.550 -0.002 0.000 0.290 97 Y C 1.984 177.730 175.900 -0.256 0.000 1.137 97 Y CA 1.142 59.135 58.100 -0.178 0.000 1.163 97 Y CB -0.864 37.524 38.460 -0.119 0.000 0.988 97 Y HN 0.358 nan 8.280 nan 0.000 0.518 98 F N 0.225 119.836 119.950 -0.564 0.000 2.095 98 F HA -0.274 4.252 4.527 -0.002 0.000 0.298 98 F C 2.003 177.492 175.800 -0.519 0.000 1.104 98 F CA 1.971 59.533 58.000 -0.730 0.000 1.232 98 F CB -0.622 37.659 39.000 -1.199 0.000 0.987 98 F HN 0.022 nan 8.300 nan 0.000 0.475 99 L N -0.139 120.874 121.223 -0.350 0.000 2.131 99 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 99 L C 2.105 178.783 176.870 -0.320 0.000 1.092 99 L CA 1.561 56.223 54.840 -0.297 0.000 0.759 99 L CB -0.868 41.095 42.059 -0.160 0.000 0.903 99 L HN 0.153 nan 8.230 nan 0.000 0.435 100 D N 0.374 120.607 120.400 -0.279 0.000 2.178 100 D HA -0.162 4.477 4.640 -0.002 0.000 0.201 100 D C 2.146 178.313 176.300 -0.223 0.000 0.980 100 D CA 1.225 55.111 54.000 -0.189 0.000 0.842 100 D CB 0.095 40.858 40.800 -0.061 0.000 0.948 100 D HN 0.243 nan 8.370 nan 0.000 0.472 101 L N -0.777 120.181 121.223 -0.442 0.000 2.416 101 L HA 0.094 4.433 4.340 -0.002 0.000 0.216 101 L C 2.147 178.779 176.870 -0.397 0.000 1.098 101 L CA 1.194 55.768 54.840 -0.444 0.000 0.840 101 L CB -0.056 41.563 42.059 -0.733 0.000 0.981 101 L HN 0.142 nan 8.230 nan 0.000 0.462 102 T N -4.613 109.630 114.554 -0.518 0.000 2.999 102 T HA 0.160 4.509 4.350 -0.002 0.000 0.247 102 T C 0.758 175.313 174.700 -0.242 0.000 1.012 102 T CA -0.149 61.706 62.100 -0.410 0.000 1.048 102 T CB -0.217 68.269 68.868 -0.637 0.000 1.020 102 T HN -0.114 nan 8.240 nan 0.000 0.478 103 V N 3.262 123.038 119.914 -0.231 0.000 2.599 103 V HA 0.156 4.275 4.120 -0.002 0.000 0.300 103 V C 0.984 177.007 176.094 -0.119 0.000 1.034 103 V CA 0.145 62.342 62.300 -0.172 0.000 1.115 103 V CB 0.604 32.312 31.823 -0.192 0.000 0.934 103 V HN 0.356 nan 8.190 nan 0.000 0.485 104 K N 2.264 122.607 120.400 -0.096 0.000 2.373 104 K HA 0.196 4.515 4.320 -0.002 0.000 0.202 104 K C 0.063 176.638 176.600 -0.041 0.000 1.025 104 K CA 0.047 56.297 56.287 -0.060 0.000 1.115 104 K CB 0.444 32.913 32.500 -0.052 0.000 0.858 104 K HN 0.681 nan 8.250 nan 0.000 0.525 105 c N 1.820 120.385 118.600 -0.058 0.000 2.330 105 c HA 0.320 4.889 4.570 -0.002 0.000 0.344 105 c C 0.833 174.922 174.090 -0.003 0.000 1.273 105 c CA -0.488 55.828 56.329 -0.021 0.000 1.879 105 c CB -0.059 42.423 42.510 -0.048 0.000 2.376 105 c HN 0.357 nan 8.230 nan 0.000 0.534 106 D N 2.980 123.396 120.400 0.026 0.000 2.402 106 D HA 0.107 4.746 4.640 -0.002 0.000 0.216 106 D C 0.297 176.619 176.300 0.037 0.000 1.128 106 D CA 0.249 54.267 54.000 0.031 0.000 0.833 106 D CB 0.420 41.239 40.800 0.032 0.000 0.971 106 D HN 0.615 nan 8.370 nan 0.000 0.503 107 K N 1.384 121.827 120.400 0.072 0.000 2.154 107 K HA 0.273 4.592 4.320 -0.002 0.000 0.264 107 K C -2.473 174.186 176.600 0.098 0.000 1.008 107 K CA -1.594 54.746 56.287 0.089 0.000 0.937 107 K CB 0.452 33.039 32.500 0.144 0.000 1.002 107 K HN -0.213 nan 8.250 nan 0.000 0.469 108 P HA -0.086 nan 4.420 nan 0.000 0.261 108 P C -1.047 176.326 177.300 0.122 0.000 1.173 108 P CA 0.314 63.449 63.100 0.058 0.000 0.760 108 P CB 0.392 32.110 31.700 0.031 0.000 0.783 109 V N 5.607 125.554 119.914 0.054 0.000 2.380 109 V HA 0.208 4.327 4.120 -0.002 0.000 0.286 109 V C -0.027 176.067 176.094 -0.001 0.000 1.015 109 V CA -0.509 61.822 62.300 0.052 0.000 0.834 109 V CB 1.981 33.767 31.823 -0.062 0.000 1.009 109 V HN 0.173 nan 8.190 nan 0.000 0.428 110 V N 5.869 125.795 119.914 0.019 0.000 2.459 110 V HA 0.544 4.663 4.120 -0.002 0.000 0.295 110 V C 0.078 176.153 176.094 -0.031 0.000 1.029 110 V CA -0.492 61.795 62.300 -0.022 0.000 0.874 110 V CB 1.846 33.654 31.823 -0.024 0.000 0.985 110 V HN 0.762 nan 8.190 nan 0.000 0.438 111 M N 4.348 123.904 119.600 -0.074 0.000 2.423 111 M HA 0.764 5.243 4.480 -0.002 0.000 0.335 111 M C -0.918 175.316 176.300 -0.109 0.000 1.177 111 M CA -0.742 54.506 55.300 -0.087 0.000 1.038 111 M CB 2.163 34.672 32.600 -0.152 0.000 1.641 111 M HN 0.498 nan 8.290 nan 0.000 0.455 112 V N 1.431 121.301 119.914 -0.074 0.000 3.000 112 V HA 0.910 5.029 4.120 -0.002 0.000 0.300 112 V C -0.937 175.146 176.094 -0.019 0.000 1.251 112 V CA -0.106 62.149 62.300 -0.074 0.000 0.972 112 V CB 2.147 33.942 31.823 -0.046 0.000 1.065 112 V HN 0.984 nan 8.190 nan 0.000 0.431 113 G N 3.422 112.209 108.800 -0.023 0.000 3.135 113 G HA2 1.016 4.975 3.960 -0.002 0.000 0.278 113 G HA3 1.016 4.975 3.960 -0.002 0.000 0.278 113 G C -0.866 174.076 174.900 0.069 0.000 1.302 113 G CA -0.307 44.823 45.100 0.051 0.000 0.880 113 G HN 1.802 nan 8.290 nan 0.000 0.574 114 A N -0.973 121.905 122.820 0.098 0.000 2.488 114 A HA 0.581 4.900 4.320 -0.002 0.000 0.295 114 A C 0.220 177.859 177.584 0.090 0.000 1.045 114 A CA -0.461 51.630 52.037 0.090 0.000 0.703 114 A CB 1.620 20.658 19.000 0.063 0.000 1.271 114 A HN 0.435 nan 8.150 nan 0.000 0.400 115 M N 0.651 120.303 119.600 0.086 0.000 2.541 115 M HA 0.139 4.618 4.480 -0.002 0.000 0.252 115 M C 0.576 176.866 176.300 -0.017 0.000 1.125 115 M CA 1.062 56.393 55.300 0.052 0.000 1.091 115 M CB -0.709 31.926 32.600 0.059 0.000 1.420 115 M HN 0.676 nan 8.290 nan 0.000 0.486 116 R N 0.758 121.245 120.500 -0.023 0.000 2.621 116 R HA 0.406 4.744 4.340 -0.002 0.000 0.292 116 R C -2.417 173.836 176.300 -0.079 0.000 0.969 116 R CA -1.642 54.412 56.100 -0.077 0.000 0.887 116 R CB 1.635 31.904 30.300 -0.052 0.000 1.180 116 R HN -0.069 nan 8.270 nan 0.000 0.450 117 P HA -0.045 nan 4.420 nan 0.000 0.271 117 P C 0.415 177.690 177.300 -0.042 0.000 1.216 117 P CA 0.012 63.053 63.100 -0.097 0.000 0.776 117 P CB 1.228 32.829 31.700 -0.164 0.000 0.881 118 S N 1.501 117.196 115.700 -0.007 0.000 2.440 118 S HA -0.201 4.268 4.470 -0.002 0.000 0.240 118 S C 1.660 176.263 174.600 0.005 0.000 1.014 118 S CA 1.951 60.155 58.200 0.007 0.000 0.980 118 S CB -1.795 61.418 63.200 0.020 0.000 0.775 118 S HN 0.665 nan 8.310 nan 0.000 0.499 119 T N 0.432 114.988 114.554 0.004 0.000 2.951 119 T HA 0.045 4.393 4.350 -0.002 0.000 0.268 119 T C 1.177 175.877 174.700 -0.000 0.000 1.073 119 T CA 0.581 62.688 62.100 0.010 0.000 1.134 119 T CB -0.918 67.967 68.868 0.028 0.000 0.884 119 T HN 0.662 nan 8.240 nan 0.000 0.479 120 S N 1.223 116.911 115.700 -0.020 0.000 2.589 120 S HA 0.482 4.951 4.470 -0.002 0.000 0.265 120 S C 0.219 174.809 174.600 -0.016 0.000 1.342 120 S CA -0.956 57.229 58.200 -0.025 0.000 1.005 120 S CB 0.082 63.250 63.200 -0.053 0.000 0.909 120 S HN 0.431 nan 8.310 nan 0.000 0.555 121 M N 1.481 121.072 119.600 -0.015 0.000 2.228 121 M HA 0.277 4.755 4.480 -0.002 0.000 0.326 121 M C 0.742 177.031 176.300 -0.018 0.000 1.122 121 M CA -0.058 55.234 55.300 -0.014 0.000 1.161 121 M CB 0.482 33.074 32.600 -0.013 0.000 1.437 121 M HN 0.870 nan 8.290 nan 0.000 0.465 122 S N 0.198 115.887 115.700 -0.019 0.000 3.614 122 S HA -0.136 4.333 4.470 -0.002 0.000 0.360 122 S C 0.002 174.593 174.600 -0.014 0.000 1.023 122 S CA 0.312 58.498 58.200 -0.024 0.000 1.114 122 S CB -1.651 61.532 63.200 -0.028 0.000 0.907 122 S HN 0.899 nan 8.310 nan 0.000 0.470 123 A N 1.358 124.175 122.820 -0.005 0.000 2.440 123 A HA 0.428 4.747 4.320 -0.002 0.000 0.251 123 A C 1.258 178.860 177.584 0.030 0.000 1.089 123 A CA 0.096 52.136 52.037 0.005 0.000 0.779 123 A CB 0.311 19.315 19.000 0.007 0.000 1.022 123 A HN 0.540 nan 8.150 nan 0.000 0.492 124 D N 2.704 123.130 120.400 0.043 0.000 2.323 124 D HA -0.029 4.609 4.640 -0.002 0.000 0.209 124 D C 1.478 177.846 176.300 0.114 0.000 0.973 124 D CA 1.009 55.059 54.000 0.085 0.000 0.874 124 D CB -0.703 40.147 40.800 0.084 0.000 0.930 124 D HN 0.548 nan 8.370 nan 0.000 0.521 125 G N 2.528 111.377 108.800 0.082 0.000 2.553 125 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.218 125 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.218 125 G C -0.290 174.671 174.900 0.102 0.000 1.195 125 G CA 1.344 46.493 45.100 0.081 0.000 0.779 125 G HN 0.356 nan 8.290 nan 0.000 0.577 126 P HA -0.159 nan 4.420 nan 0.000 0.216 126 P C 1.600 179.019 177.300 0.200 0.000 1.153 126 P CA 1.006 64.183 63.100 0.128 0.000 0.858 126 P CB -0.147 31.616 31.700 0.104 0.000 0.789 127 F N 1.171 121.151 119.950 0.051 0.000 2.187 127 F HA -0.054 4.472 4.527 -0.002 0.000 0.295 127 F C 2.052 177.919 175.800 0.113 0.000 1.091 127 F CA 1.113 59.160 58.000 0.080 0.000 1.308 127 F CB -0.961 38.064 39.000 0.042 0.000 1.030 127 F HN -0.195 nan 8.300 nan 0.000 0.487 128 N N 0.603 119.390 118.700 0.145 0.000 2.061 128 N HA -0.210 4.529 4.740 -0.002 0.000 0.193 128 N C 1.934 177.432 175.510 -0.019 0.000 1.030 128 N CA 1.532 54.605 53.050 0.038 0.000 0.856 128 N CB -0.966 37.558 38.487 0.061 0.000 1.023 128 N HN 0.290 nan 8.380 nan 0.000 0.424 129 L N 0.200 121.438 121.223 0.024 0.000 2.042 129 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 129 L C 2.148 179.007 176.870 -0.018 0.000 1.076 129 L CA 1.537 56.384 54.840 0.011 0.000 0.749 129 L CB -1.040 41.047 42.059 0.046 0.000 0.893 129 L HN 0.177 nan 8.230 nan 0.000 0.432 130 Y N 0.729 120.947 120.300 -0.138 0.000 2.070 130 Y HA -0.319 4.230 4.550 -0.002 0.000 0.280 130 Y C 2.420 178.181 175.900 -0.232 0.000 1.148 130 Y CA 2.414 60.401 58.100 -0.188 0.000 1.125 130 Y CB -0.727 37.569 38.460 -0.274 0.000 0.975 130 Y HN 0.409 nan 8.280 nan 0.000 0.492 131 N N -0.170 118.315 118.700 -0.359 0.000 2.104 131 N HA -0.243 4.496 4.740 -0.002 0.000 0.190 131 N C 1.992 177.339 175.510 -0.272 0.000 1.024 131 N CA 0.922 53.748 53.050 -0.374 0.000 0.853 131 N CB -0.375 37.925 38.487 -0.311 0.000 1.008 131 N HN 0.498 nan 8.380 nan 0.000 0.424 132 A N 0.881 123.588 122.820 -0.190 0.000 1.865 132 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 132 A C 2.398 179.896 177.584 -0.144 0.000 1.191 132 A CA 1.446 53.404 52.037 -0.132 0.000 0.623 132 A CB -0.917 18.031 19.000 -0.086 0.000 0.826 132 A HN 0.123 nan 8.150 nan 0.000 0.444 133 V N -0.542 119.264 119.914 -0.180 0.000 2.490 133 V HA -0.205 3.914 4.120 -0.002 0.000 0.250 133 V C 2.525 178.484 176.094 -0.224 0.000 1.061 133 V CA 1.765 63.959 62.300 -0.177 0.000 1.064 133 V CB -0.687 31.032 31.823 -0.173 0.000 0.670 133 V HN 0.368 nan 8.190 nan 0.000 0.461 134 V N -0.000 119.707 119.914 -0.346 0.000 2.295 134 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 134 V C 2.597 178.590 176.094 -0.168 0.000 1.049 134 V CA 2.709 64.820 62.300 -0.315 0.000 1.024 134 V CB -0.813 30.759 31.823 -0.419 0.000 0.648 134 V HN 0.617 nan 8.190 nan 0.000 0.447 135 T N 0.342 114.810 114.554 -0.145 0.000 2.708 135 T HA -0.181 4.168 4.350 -0.002 0.000 0.266 135 T C 2.038 176.725 174.700 -0.022 0.000 1.037 135 T CA 1.644 63.708 62.100 -0.060 0.000 1.146 135 T CB -0.467 68.368 68.868 -0.055 0.000 0.865 135 T HN 0.571 nan 8.240 nan 0.000 0.435 136 A N 1.357 124.149 122.820 -0.048 0.000 1.940 136 A HA 0.143 4.462 4.320 -0.002 0.000 0.219 136 A C 2.507 180.071 177.584 -0.033 0.000 1.176 136 A CA 1.770 53.790 52.037 -0.027 0.000 0.631 136 A CB -0.897 18.081 19.000 -0.036 0.000 0.814 136 A HN 0.519 nan 8.150 nan 0.000 0.446 137 A N -0.822 121.964 122.820 -0.057 0.000 2.167 137 A HA 0.081 4.400 4.320 -0.002 0.000 0.214 137 A C 0.859 178.426 177.584 -0.027 0.000 1.151 137 A CA 0.659 52.665 52.037 -0.052 0.000 0.735 137 A CB -0.260 18.696 19.000 -0.072 0.000 0.802 137 A HN 0.406 nan 8.150 nan 0.000 0.467 138 D N 0.046 120.441 120.400 -0.009 0.000 2.325 138 D HA 0.164 4.803 4.640 -0.002 0.000 0.251 138 D C 1.141 177.460 176.300 0.033 0.000 1.196 138 D CA -0.107 53.909 54.000 0.025 0.000 0.866 138 D CB 1.224 42.065 40.800 0.068 0.000 1.101 138 D HN 0.085 nan 8.370 nan 0.000 0.476 139 K N 4.096 124.509 120.400 0.020 0.000 2.059 139 K HA -0.217 4.102 4.320 -0.002 0.000 0.212 139 K C 1.588 178.188 176.600 0.000 0.000 1.050 139 K CA 2.042 58.334 56.287 0.008 0.000 0.927 139 K CB -0.528 31.976 32.500 0.007 0.000 0.714 139 K HN 0.405 nan 8.250 nan 0.000 0.447 140 A N -0.255 122.579 122.820 0.023 0.000 2.131 140 A HA -0.100 4.219 4.320 -0.002 0.000 0.220 140 A C 2.014 179.499 177.584 -0.164 0.000 1.158 140 A CA 1.887 53.909 52.037 -0.025 0.000 0.665 140 A CB -0.554 18.503 19.000 0.096 0.000 0.795 140 A HN 0.395 nan 8.150 nan 0.000 0.460 141 S N -0.290 115.382 115.700 -0.046 0.000 2.489 141 S HA 0.324 4.793 4.470 -0.002 0.000 0.228 141 S C 1.126 175.654 174.600 -0.119 0.000 0.995 141 S CA 0.321 58.468 58.200 -0.090 0.000 0.934 141 S CB -0.318 62.923 63.200 0.068 0.000 0.771 141 S HN 0.766 nan 8.310 nan 0.000 0.522 142 A N 1.988 124.759 122.820 -0.081 0.000 2.445 142 A HA 0.419 4.737 4.320 -0.002 0.000 0.242 142 A C 0.798 178.341 177.584 -0.068 0.000 1.075 142 A CA -0.371 51.634 52.037 -0.053 0.000 0.777 142 A CB -0.063 18.922 19.000 -0.024 0.000 1.013 142 A HN 0.384 nan 8.150 nan 0.000 0.493 143 N N -0.315 118.371 118.700 -0.023 0.000 2.782 143 N HA -0.151 4.587 4.740 -0.002 0.000 0.251 143 N C 0.388 175.926 175.510 0.046 0.000 1.101 143 N CA 1.465 54.537 53.050 0.036 0.000 0.764 143 N CB -0.646 37.848 38.487 0.011 0.000 1.122 143 N HN 0.796 nan 8.380 nan 0.000 0.561 144 R N 0.372 120.809 120.500 -0.105 0.000 2.472 144 R HA 0.338 4.676 4.340 -0.002 0.000 0.279 144 R C 1.194 177.170 176.300 -0.541 0.000 0.953 144 R CA 0.502 56.477 56.100 -0.208 0.000 1.088 144 R CB 0.724 30.884 30.300 -0.234 0.000 1.197 144 R HN 0.322 nan 8.270 nan 0.000 0.536 145 G N 0.755 109.103 108.800 -0.754 0.000 2.760 145 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.246 145 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.246 145 G C -0.349 174.338 174.900 -0.354 0.000 1.359 145 G CA -0.742 43.834 45.100 -0.872 0.000 0.861 145 G HN 0.005 nan 8.290 nan 0.000 0.541 146 V N 0.908 120.671 119.914 -0.251 0.000 2.655 146 V HA 0.450 4.568 4.120 -0.002 0.000 0.300 146 V C 1.184 177.196 176.094 -0.136 0.000 1.044 146 V CA 0.397 62.601 62.300 -0.160 0.000 1.095 146 V CB 0.677 32.415 31.823 -0.141 0.000 0.952 146 V HN 0.663 nan 8.190 nan 0.000 0.485 147 L N 4.798 125.957 121.223 -0.106 0.000 2.286 147 L HA 0.795 5.134 4.340 -0.002 0.000 0.265 147 L C -0.730 176.079 176.870 -0.103 0.000 1.012 147 L CA -0.952 53.836 54.840 -0.087 0.000 0.818 147 L CB 2.066 44.096 42.059 -0.049 0.000 1.337 147 L HN 0.294 nan 8.230 nan 0.000 0.438 148 V N 1.244 121.090 119.914 -0.114 0.000 2.623 148 V HA 0.418 4.537 4.120 -0.002 0.000 0.304 148 V C -0.691 175.314 176.094 -0.148 0.000 1.054 148 V CA -0.575 61.623 62.300 -0.170 0.000 0.882 148 V CB 2.344 34.021 31.823 -0.244 0.000 1.002 148 V HN 0.392 nan 8.190 nan 0.000 0.424 149 V N 6.245 126.071 119.914 -0.145 0.000 2.378 149 V HA 0.666 4.785 4.120 -0.002 0.000 0.288 149 V C -0.289 175.745 176.094 -0.101 0.000 1.016 149 V CA -0.252 61.981 62.300 -0.111 0.000 0.840 149 V CB 1.512 33.276 31.823 -0.099 0.000 0.994 149 V HN 0.772 nan 8.190 nan 0.000 0.431 150 M N 3.104 122.669 119.600 -0.059 0.000 2.470 150 M HA 0.450 4.929 4.480 -0.002 0.000 0.285 150 M C 0.040 176.381 176.300 0.069 0.000 1.213 150 M CA -0.841 54.466 55.300 0.012 0.000 0.901 150 M CB 1.447 34.070 32.600 0.039 0.000 1.718 150 M HN 0.646 nan 8.290 nan 0.000 0.469 151 N N 2.527 121.294 118.700 0.112 0.000 2.678 151 N HA -0.195 4.544 4.740 -0.002 0.000 0.268 151 N C -0.547 175.034 175.510 0.120 0.000 1.010 151 N CA 1.391 54.520 53.050 0.131 0.000 0.784 151 N CB -0.821 37.742 38.487 0.127 0.000 0.905 151 N HN 0.744 nan 8.380 nan 0.000 0.552 152 D N -1.814 118.656 120.400 0.116 0.000 3.018 152 D HA -0.208 4.431 4.640 -0.002 0.000 0.224 152 D C -0.433 175.894 176.300 0.044 0.000 1.185 152 D CA 1.844 55.889 54.000 0.075 0.000 0.858 152 D CB -1.543 39.307 40.800 0.083 0.000 1.112 152 D HN 0.594 nan 8.370 nan 0.000 0.415 153 T N -0.540 114.022 114.554 0.013 0.000 2.863 153 T HA 0.578 4.927 4.350 -0.002 0.000 0.285 153 T C 0.239 174.859 174.700 -0.133 0.000 1.009 153 T CA -0.694 61.356 62.100 -0.082 0.000 0.989 153 T CB 2.861 71.709 68.868 -0.034 0.000 1.004 153 T HN -0.176 nan 8.240 nan 0.000 0.455 154 V N 4.151 123.937 119.914 -0.213 0.000 2.328 154 V HA 0.466 4.585 4.120 -0.002 0.000 0.278 154 V C -0.436 175.596 176.094 -0.104 0.000 1.021 154 V CA -0.664 61.555 62.300 -0.136 0.000 0.838 154 V CB 0.482 32.231 31.823 -0.124 0.000 0.999 154 V HN 0.660 nan 8.190 nan 0.000 0.447 155 L N 4.910 126.089 121.223 -0.073 0.000 2.346 155 L HA 0.585 4.924 4.340 -0.002 0.000 0.274 155 L C 0.180 177.023 176.870 -0.044 0.000 1.007 155 L CA -0.711 54.099 54.840 -0.050 0.000 0.818 155 L CB 1.878 43.919 42.059 -0.031 0.000 1.284 155 L HN 0.690 nan 8.230 nan 0.000 0.424 156 D N 1.561 121.943 120.400 -0.030 0.000 2.341 156 D HA 0.029 4.668 4.640 -0.002 0.000 0.245 156 D C 1.019 177.293 176.300 -0.044 0.000 1.106 156 D CA -0.217 53.755 54.000 -0.046 0.000 0.905 156 D CB 2.063 42.840 40.800 -0.039 0.000 1.202 156 D HN 0.658 nan 8.370 nan 0.000 0.426 157 G N 1.824 110.593 108.800 -0.052 0.000 2.462 157 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.220 157 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.220 157 G C 1.554 176.452 174.900 -0.004 0.000 1.121 157 G CA 0.604 45.690 45.100 -0.023 0.000 0.758 157 G HN 0.626 nan 8.290 nan 0.000 0.559 158 R N -0.219 120.263 120.500 -0.031 0.000 2.062 158 R HA -0.008 4.330 4.340 -0.002 0.000 0.226 158 R C 1.982 178.162 176.300 -0.201 0.000 1.125 158 R CA 1.538 57.511 56.100 -0.212 0.000 0.966 158 R CB -0.203 30.023 30.300 -0.123 0.000 0.861 158 R HN 0.257 nan 8.270 nan 0.000 0.433 159 D N -0.186 120.176 120.400 -0.063 0.000 2.305 159 D HA -0.025 4.614 4.640 -0.002 0.000 0.206 159 D C 0.028 176.337 176.300 0.015 0.000 0.974 159 D CA 0.085 54.084 54.000 -0.002 0.000 0.871 159 D CB 0.320 41.170 40.800 0.082 0.000 0.947 159 D HN -0.043 nan 8.370 nan 0.000 0.516 160 V N 0.155 120.081 119.914 0.020 0.000 2.763 160 V HA 0.304 4.423 4.120 -0.002 0.000 0.306 160 V C 0.132 176.297 176.094 0.118 0.000 1.059 160 V CA 0.884 63.231 62.300 0.079 0.000 1.138 160 V CB 1.036 32.897 31.823 0.063 0.000 0.940 160 V HN 0.209 nan 8.190 nan 0.000 0.489 161 T N 5.370 120.032 114.554 0.180 0.000 2.840 161 T HA 0.321 4.670 4.350 -0.002 0.000 0.317 161 T C -1.027 173.705 174.700 0.054 0.000 1.401 161 T CA -0.806 61.379 62.100 0.143 0.000 1.028 161 T CB 1.402 70.305 68.868 0.058 0.000 1.317 161 T HN 0.862 nan 8.240 nan 0.000 0.495 162 K N 2.131 122.463 120.400 -0.115 0.000 2.284 162 K HA 0.371 4.689 4.320 -0.002 0.000 0.287 162 K C 1.295 177.758 176.600 -0.229 0.000 1.081 162 K CA 0.036 56.042 56.287 -0.469 0.000 0.910 162 K CB 0.432 32.653 32.500 -0.465 0.000 1.088 162 K HN 0.717 nan 8.250 nan 0.000 0.478 163 T N 0.498 114.927 114.554 -0.208 0.000 3.060 163 T HA 0.074 4.423 4.350 -0.002 0.000 0.249 163 T C 0.398 175.039 174.700 -0.098 0.000 1.079 163 T CA -0.183 61.853 62.100 -0.106 0.000 1.013 163 T CB 0.008 68.839 68.868 -0.062 0.000 0.975 163 T HN 0.479 nan 8.240 nan 0.000 0.518 164 N N 0.583 119.199 118.700 -0.139 0.000 2.264 164 N HA 0.153 4.891 4.740 -0.002 0.000 0.288 164 N C 0.788 176.234 175.510 -0.106 0.000 1.094 164 N CA 0.166 53.158 53.050 -0.097 0.000 0.817 164 N CB 2.398 40.841 38.487 -0.075 0.000 1.604 164 N HN 0.169 nan 8.380 nan 0.000 0.473 165 T N -1.596 112.919 114.554 -0.066 0.000 2.995 165 T HA -0.073 4.276 4.350 -0.002 0.000 0.269 165 T C 1.389 176.064 174.700 -0.040 0.000 1.091 165 T CA 1.999 64.069 62.100 -0.050 0.000 1.128 165 T CB -0.248 68.604 68.868 -0.027 0.000 0.891 165 T HN 0.673 nan 8.240 nan 0.000 0.492 166 T N -3.058 111.472 114.554 -0.040 0.000 2.992 166 T HA 0.183 4.531 4.350 -0.002 0.000 0.255 166 T C 0.301 174.983 174.700 -0.030 0.000 0.938 166 T CA -0.299 61.783 62.100 -0.030 0.000 0.895 166 T CB -0.197 68.659 68.868 -0.020 0.000 1.221 166 T HN 0.199 nan 8.240 nan 0.000 0.512 167 D N 2.713 123.094 120.400 -0.033 0.000 2.488 167 D HA 0.033 4.672 4.640 -0.002 0.000 0.238 167 D C 1.866 178.162 176.300 -0.007 0.000 1.138 167 D CA 0.484 54.472 54.000 -0.021 0.000 0.873 167 D CB 1.913 42.699 40.800 -0.024 0.000 1.183 167 D HN 0.230 nan 8.370 nan 0.000 0.458 168 V N 2.314 122.237 119.914 0.015 0.000 2.759 168 V HA -0.008 4.110 4.120 -0.002 0.000 0.256 168 V C 1.496 177.636 176.094 0.077 0.000 1.080 168 V CA 1.523 63.852 62.300 0.049 0.000 1.101 168 V CB -0.691 31.159 31.823 0.045 0.000 0.698 168 V HN 0.536 nan 8.190 nan 0.000 0.477 169 A N -0.103 122.748 122.820 0.051 0.000 2.462 169 A HA 0.239 4.558 4.320 -0.002 0.000 0.261 169 A C 1.909 179.518 177.584 0.041 0.000 1.323 169 A CA 0.737 52.814 52.037 0.066 0.000 0.913 169 A CB -0.723 18.307 19.000 0.051 0.000 1.028 169 A HN 0.503 nan 8.150 nan 0.000 0.511 170 T N -0.473 114.076 114.554 -0.008 0.000 2.684 170 T HA -0.077 4.272 4.350 -0.002 0.000 0.267 170 T C 0.347 174.939 174.700 -0.180 0.000 1.036 170 T CA 1.041 63.056 62.100 -0.142 0.000 1.148 170 T CB -0.517 68.174 68.868 -0.296 0.000 0.863 170 T HN 0.313 nan 8.240 nan 0.000 0.436 171 F N 2.485 122.448 119.950 0.022 0.000 2.543 171 F HA 0.419 4.944 4.527 -0.002 0.000 0.375 171 F C 0.679 176.489 175.800 0.016 0.000 1.075 171 F CA 0.146 58.156 58.000 0.017 0.000 1.225 171 F CB 0.451 39.458 39.000 0.011 0.000 1.099 171 F HN 0.023 nan 8.300 nan 0.000 0.561 172 K N 1.473 121.976 120.400 0.172 0.000 2.523 172 K HA 0.335 4.653 4.320 -0.002 0.000 0.257 172 K C -1.093 175.561 176.600 0.090 0.000 0.932 172 K CA -0.902 55.450 56.287 0.108 0.000 0.812 172 K CB 2.079 34.618 32.500 0.065 0.000 1.326 172 K HN 0.280 nan 8.250 nan 0.000 0.433 173 S N 1.938 117.680 115.700 0.071 0.000 2.681 173 S HA 0.006 4.475 4.470 -0.002 0.000 0.313 173 S C 1.429 176.056 174.600 0.046 0.000 1.137 173 S CA -0.601 57.635 58.200 0.061 0.000 1.045 173 S CB 0.113 63.351 63.200 0.064 0.000 1.208 173 S HN 0.535 nan 8.310 nan 0.000 0.523 174 V N 0.889 120.820 119.914 0.029 0.000 3.078 174 V HA -0.077 4.042 4.120 -0.002 0.000 0.265 174 V C 1.251 177.319 176.094 -0.043 0.000 1.122 174 V CA 1.257 63.557 62.300 0.001 0.000 1.141 174 V CB -0.486 31.336 31.823 -0.002 0.000 0.735 174 V HN 0.627 nan 8.190 nan 0.000 0.498 175 N N -0.801 117.861 118.700 -0.064 0.000 2.545 175 N HA 0.128 4.867 4.740 -0.002 0.000 0.190 175 N C 1.245 176.495 175.510 -0.433 0.000 1.043 175 N CA 1.159 54.063 53.050 -0.244 0.000 0.879 175 N CB 0.198 38.538 38.487 -0.245 0.000 1.210 175 N HN 0.623 nan 8.380 nan 0.000 0.437 176 Y N 0.441 120.747 120.300 0.011 0.000 2.500 176 Y HA 0.401 4.950 4.550 -0.002 0.000 0.246 176 Y C 1.198 177.110 175.900 0.019 0.000 1.146 176 Y CA 0.124 58.232 58.100 0.014 0.000 1.230 176 Y CB 0.736 39.201 38.460 0.009 0.000 1.214 176 Y HN 0.019 nan 8.280 nan 0.000 0.526 177 G N 1.482 110.356 108.800 0.123 0.000 2.746 177 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.685 177 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.685 177 G C -2.744 172.190 174.900 0.056 0.000 1.350 177 G CA -1.021 44.133 45.100 0.089 0.000 0.837 177 G HN -0.006 nan 8.290 nan 0.000 0.564 178 P HA 0.344 nan 4.420 nan 0.000 0.273 178 P C 1.042 178.291 177.300 -0.086 0.000 1.250 178 P CA -0.388 62.646 63.100 -0.110 0.000 0.793 178 P CB 0.684 32.186 31.700 -0.331 0.000 1.011 179 L N -1.109 120.067 121.223 -0.080 0.000 2.357 179 L HA 0.351 4.690 4.340 -0.002 0.000 0.211 179 L C 1.392 178.289 176.870 0.044 0.000 1.075 179 L CA 0.710 55.581 54.840 0.052 0.000 0.830 179 L CB -0.276 41.878 42.059 0.158 0.000 0.996 179 L HN 0.552 nan 8.230 nan 0.000 0.467 180 G N -1.818 106.847 108.800 -0.226 0.000 2.623 180 G HA2 0.503 4.462 3.960 -0.002 0.000 0.290 180 G HA3 0.503 4.462 3.960 -0.002 0.000 0.290 180 G C -2.266 172.300 174.900 -0.556 0.000 1.437 180 G CA -0.365 44.511 45.100 -0.372 0.000 0.798 180 G HN -0.242 nan 8.290 nan 0.000 0.488 181 Y N -0.657 119.559 120.300 -0.140 0.000 2.485 181 Y HA 0.683 5.232 4.550 -0.002 0.000 0.345 181 Y C 0.444 176.268 175.900 -0.126 0.000 0.998 181 Y CA -0.722 57.319 58.100 -0.099 0.000 1.059 181 Y CB 2.248 40.698 38.460 -0.017 0.000 1.234 181 Y HN 0.389 nan 8.280 nan 0.000 0.461 182 I N 3.481 124.050 120.570 -0.002 0.000 2.412 182 I HA 0.358 4.527 4.170 -0.002 0.000 0.296 182 I C -0.711 175.327 176.117 -0.132 0.000 0.987 182 I CA -0.551 60.718 61.300 -0.052 0.000 1.180 182 I CB 1.056 39.008 38.000 -0.081 0.000 1.340 182 I HN 0.502 nan 8.210 nan 0.000 0.455 183 H N 5.301 124.415 119.070 0.074 0.000 3.018 183 H HA 0.266 4.821 4.556 -0.002 0.000 0.334 183 H C -0.771 174.617 175.328 0.100 0.000 0.983 183 H CA -0.813 55.292 56.048 0.096 0.000 1.363 183 H CB 1.500 31.301 29.762 0.065 0.000 1.668 183 H HN 0.673 nan 8.280 nan 0.000 0.513 184 N N 1.963 120.819 118.700 0.260 0.000 2.650 184 N HA -0.259 4.480 4.740 -0.002 0.000 0.272 184 N C 1.146 176.761 175.510 0.174 0.000 1.058 184 N CA 0.470 53.650 53.050 0.218 0.000 0.765 184 N CB -0.483 38.106 38.487 0.171 0.000 0.902 184 N HN 1.097 nan 8.380 nan 0.000 0.551 185 G N -0.731 108.170 108.800 0.169 0.000 2.216 185 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.269 185 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.269 185 G C 0.098 175.018 174.900 0.033 0.000 0.981 185 G CA 0.914 46.062 45.100 0.080 0.000 0.658 185 G HN 0.421 nan 8.290 nan 0.000 0.539 186 K N 0.207 120.647 120.400 0.066 0.000 2.206 186 K HA 0.659 4.978 4.320 -0.002 0.000 0.264 186 K C 0.245 176.862 176.600 0.028 0.000 0.967 186 K CA -0.653 55.663 56.287 0.048 0.000 0.844 186 K CB 1.516 34.057 32.500 0.069 0.000 1.099 186 K HN 0.285 nan 8.250 nan 0.000 0.441 187 I N 1.601 122.151 120.570 -0.033 0.000 2.377 187 I HA 0.122 4.291 4.170 -0.002 0.000 0.293 187 I C -0.109 175.936 176.117 -0.119 0.000 0.987 187 I CA -0.748 60.465 61.300 -0.145 0.000 1.185 187 I CB 1.619 39.423 38.000 -0.327 0.000 1.341 187 I HN 0.408 nan 8.210 nan 0.000 0.455 188 D N 6.090 126.430 120.400 -0.100 0.000 2.485 188 D HA 0.223 4.862 4.640 -0.002 0.000 0.229 188 D C -1.067 175.212 176.300 -0.036 0.000 1.101 188 D CA -0.275 53.723 54.000 -0.004 0.000 0.906 188 D CB 0.331 41.183 40.800 0.086 0.000 1.019 188 D HN 0.133 nan 8.370 nan 0.000 0.516 189 Y N 1.764 122.087 120.300 0.039 0.000 2.319 189 Y HA 0.270 4.819 4.550 -0.002 0.000 0.328 189 Y C 1.379 177.297 175.900 0.028 0.000 1.133 189 Y CA 0.225 58.335 58.100 0.016 0.000 1.265 189 Y CB 1.496 39.956 38.460 -0.000 0.000 1.218 189 Y HN 0.412 nan 8.280 nan 0.000 0.508 190 Q N 2.478 122.404 119.800 0.209 0.000 2.036 190 Q HA 0.273 4.612 4.340 -0.002 0.000 0.208 190 Q C -0.311 175.753 176.000 0.107 0.000 0.770 190 Q CA -0.092 55.792 55.803 0.135 0.000 0.992 190 Q CB 1.182 29.992 28.738 0.121 0.000 1.209 190 Q HN 0.541 nan 8.270 nan 0.000 0.445 191 R N -0.330 120.240 120.500 0.116 0.000 2.734 191 R HA 0.614 4.952 4.340 -0.002 0.000 0.271 191 R C -1.094 175.227 176.300 0.035 0.000 1.021 191 R CA -0.444 55.697 56.100 0.069 0.000 0.893 191 R CB 1.874 32.215 30.300 0.068 0.000 1.244 191 R HN -0.072 nan 8.270 nan 0.000 0.464 192 T N 1.840 116.395 114.554 0.001 0.000 3.291 192 T HA 0.366 4.715 4.350 -0.002 0.000 0.344 192 T C -2.711 171.978 174.700 -0.019 0.000 1.293 192 T CA -0.987 61.095 62.100 -0.029 0.000 1.108 192 T CB 1.267 70.105 68.868 -0.050 0.000 1.231 192 T HN 0.416 nan 8.240 nan 0.000 0.474 193 P HA 0.286 nan 4.420 nan 0.000 0.266 193 P C 0.454 177.751 177.300 -0.005 0.000 1.195 193 P CA -0.217 62.875 63.100 -0.014 0.000 0.768 193 P CB 0.853 32.565 31.700 0.019 0.000 0.838 194 A N 4.027 126.805 122.820 -0.070 0.000 1.943 194 A HA 0.012 4.331 4.320 -0.002 0.000 0.213 194 A C 1.140 178.682 177.584 -0.070 0.000 1.181 194 A CA 0.344 52.334 52.037 -0.078 0.000 0.653 194 A CB -0.189 18.739 19.000 -0.121 0.000 0.833 194 A HN 0.463 nan 8.150 nan 0.000 0.451 195 R N 1.597 122.061 120.500 -0.060 0.000 2.623 195 R HA 0.156 4.494 4.340 -0.002 0.000 0.271 195 R C -0.519 175.775 176.300 -0.011 0.000 1.043 195 R CA 0.068 56.137 56.100 -0.051 0.000 1.083 195 R CB 0.081 30.375 30.300 -0.011 0.000 0.974 195 R HN 0.388 nan 8.270 nan 0.000 0.436 196 K N 2.769 123.123 120.400 -0.076 0.000 2.448 196 K HA 0.027 4.346 4.320 -0.002 0.000 0.278 196 K C 0.147 176.810 176.600 0.106 0.000 1.009 196 K CA 0.299 56.540 56.287 -0.077 0.000 0.995 196 K CB 0.220 32.691 32.500 -0.047 0.000 0.917 196 K HN 0.708 nan 8.250 nan 0.000 0.481 197 H N -1.030 118.093 119.070 0.089 0.000 2.943 197 H HA 0.341 4.896 4.556 -0.002 0.000 0.323 197 H C 0.602 175.924 175.328 -0.009 0.000 1.296 197 H CA -0.293 55.784 56.048 0.048 0.000 1.155 197 H CB 0.260 30.031 29.762 0.014 0.000 1.882 197 H HN 0.690 nan 8.280 nan 0.000 0.553 198 T N -1.518 113.150 114.554 0.189 0.000 12.544 198 T HA -0.399 3.950 4.350 -0.002 0.000 0.384 198 T C 1.905 176.604 174.700 -0.001 0.000 1.479 198 T CA 3.573 65.716 62.100 0.072 0.000 2.168 198 T CB -2.232 66.725 68.868 0.148 0.000 2.571 198 T HN 1.471 nan 8.240 nan 0.000 0.480 199 S N 1.606 117.307 115.700 0.001 0.000 2.465 199 S HA -0.050 4.418 4.470 -0.002 0.000 0.241 199 S C 1.205 175.772 174.600 -0.056 0.000 1.000 199 S CA 1.480 59.660 58.200 -0.035 0.000 0.964 199 S CB -0.419 62.766 63.200 -0.025 0.000 0.763 199 S HN 0.738 nan 8.310 nan 0.000 0.512 200 D N 2.150 122.507 120.400 -0.071 0.000 2.358 200 D HA 0.141 4.779 4.640 -0.002 0.000 0.224 200 D C 0.475 176.769 176.300 -0.010 0.000 1.123 200 D CA 0.351 54.312 54.000 -0.065 0.000 0.833 200 D CB 0.580 41.313 40.800 -0.111 0.000 0.946 200 D HN 0.672 nan 8.370 nan 0.000 0.505 201 T N -2.145 112.375 114.554 -0.057 0.000 2.925 201 T HA 0.379 4.728 4.350 -0.002 0.000 0.285 201 T C -1.693 172.818 174.700 -0.315 0.000 1.021 201 T CA -1.534 60.462 62.100 -0.174 0.000 1.042 201 T CB 2.838 71.597 68.868 -0.180 0.000 1.037 201 T HN -0.260 nan 8.240 nan 0.000 0.481 202 P HA 0.112 nan 4.420 nan 0.000 0.227 202 P C 0.044 177.024 177.300 -0.533 0.000 1.161 202 P CA 0.107 62.873 63.100 -0.557 0.000 0.788 202 P CB -0.070 31.233 31.700 -0.660 0.000 0.822 203 F N 1.704 121.513 119.950 -0.235 0.000 2.529 203 F HA 0.316 4.841 4.527 -0.002 0.000 0.365 203 F C 0.790 176.481 175.800 -0.183 0.000 1.102 203 F CA 0.027 57.896 58.000 -0.219 0.000 1.271 203 F CB -0.159 38.654 39.000 -0.313 0.000 1.120 203 F HN -0.124 nan 8.300 nan 0.000 0.579 204 D N 1.541 121.963 120.400 0.037 0.000 2.470 204 D HA 0.285 4.924 4.640 -0.002 0.000 0.233 204 D C -0.073 176.238 176.300 0.020 0.000 1.372 204 D CA -0.476 53.520 54.000 -0.006 0.000 0.994 204 D CB 1.278 42.062 40.800 -0.026 0.000 1.377 204 D HN 0.273 nan 8.370 nan 0.000 0.586 205 V N 1.360 121.286 119.914 0.021 0.000 3.577 205 V HA 0.165 4.283 4.120 -0.002 0.000 0.294 205 V C 1.699 177.825 176.094 0.052 0.000 1.317 205 V CA 0.357 62.694 62.300 0.062 0.000 1.169 205 V CB -0.032 31.869 31.823 0.131 0.000 1.011 205 V HN 0.407 nan 8.190 nan 0.000 0.426 206 S N 1.449 117.166 115.700 0.028 0.000 2.381 206 S HA -0.210 4.259 4.470 -0.002 0.000 0.230 206 S C 1.872 176.488 174.600 0.027 0.000 1.052 206 S CA 2.111 60.325 58.200 0.023 0.000 1.068 206 S CB -0.258 62.948 63.200 0.009 0.000 0.918 206 S HN 0.653 nan 8.310 nan 0.000 0.448 207 K N 0.129 120.544 120.400 0.026 0.000 2.367 207 K HA 0.251 4.570 4.320 -0.002 0.000 0.194 207 K C -0.043 176.575 176.600 0.030 0.000 1.027 207 K CA 0.001 56.302 56.287 0.024 0.000 1.075 207 K CB -0.152 32.358 32.500 0.018 0.000 0.845 207 K HN 0.256 nan 8.250 nan 0.000 0.529 208 L N 1.651 122.899 121.223 0.042 0.000 2.417 208 L HA 0.083 4.422 4.340 -0.002 0.000 0.268 208 L C 1.221 178.116 176.870 0.042 0.000 1.158 208 L CA 0.317 55.185 54.840 0.046 0.000 0.819 208 L CB 0.376 42.476 42.059 0.068 0.000 1.112 208 L HN 0.011 nan 8.230 nan 0.000 0.458 209 N N 0.973 119.692 118.700 0.030 0.000 2.171 209 N HA 0.098 4.837 4.740 -0.002 0.000 0.212 209 N C -0.564 174.953 175.510 0.012 0.000 1.184 209 N CA 0.100 53.162 53.050 0.020 0.000 0.888 209 N CB 0.918 39.412 38.487 0.011 0.000 1.038 209 N HN 0.819 nan 8.380 nan 0.000 0.517 210 E N -0.369 119.841 120.200 0.017 0.000 2.416 210 E HA 0.432 4.781 4.350 -0.002 0.000 0.280 210 E C -1.426 175.187 176.600 0.022 0.000 1.055 210 E CA -0.746 55.656 56.400 0.004 0.000 0.825 210 E CB 1.202 30.893 29.700 -0.015 0.000 1.312 210 E HN -0.171 nan 8.360 nan 0.000 0.452 211 L N 0.448 121.680 121.223 0.015 0.000 2.303 211 L HA 0.605 4.944 4.340 -0.002 0.000 0.266 211 L C -2.228 174.651 176.870 0.015 0.000 1.011 211 L CA -2.437 52.429 54.840 0.042 0.000 0.818 211 L CB 1.436 43.544 42.059 0.081 0.000 1.326 211 L HN 0.470 nan 8.230 nan 0.000 0.435 212 P HA -0.010 nan 4.420 nan 0.000 0.272 212 P C -1.205 176.089 177.300 -0.011 0.000 1.243 212 P CA -0.142 62.965 63.100 0.012 0.000 0.803 212 P CB 0.346 32.075 31.700 0.048 0.000 0.974 213 K N 0.912 121.274 120.400 -0.062 0.000 2.281 213 K HA 0.429 4.748 4.320 -0.002 0.000 0.272 213 K C -1.008 175.710 176.600 0.196 0.000 1.048 213 K CA -0.401 55.809 56.287 -0.129 0.000 0.898 213 K CB 0.872 32.942 32.500 -0.716 0.000 1.128 213 K HN 0.135 nan 8.250 nan 0.000 0.460 214 V N 1.593 121.692 119.914 0.307 0.000 2.588 214 V HA 0.631 4.749 4.120 -0.002 0.000 0.304 214 V C 0.413 176.662 176.094 0.258 0.000 1.042 214 V CA -0.941 61.540 62.300 0.302 0.000 0.877 214 V CB 2.059 34.000 31.823 0.197 0.000 0.996 214 V HN 0.846 nan 8.190 nan 0.000 0.425 215 G N 3.554 112.419 108.800 0.108 0.000 2.537 215 G HA2 0.828 4.787 3.960 -0.002 0.000 0.308 215 G HA3 0.828 4.787 3.960 -0.002 0.000 0.308 215 G C -1.315 173.574 174.900 -0.018 0.000 1.237 215 G CA -0.705 44.361 45.100 -0.055 0.000 0.968 215 G HN 0.581 nan 8.290 nan 0.000 0.481 216 I N 0.695 121.258 120.570 -0.011 0.000 2.406 216 I HA 0.345 4.514 4.170 -0.002 0.000 0.290 216 I C -0.356 175.777 176.117 0.027 0.000 0.999 216 I CA -0.821 60.495 61.300 0.027 0.000 1.124 216 I CB 2.148 40.192 38.000 0.073 0.000 1.289 216 I HN 0.073 nan 8.210 nan 0.000 0.441 217 V N 5.935 125.864 119.914 0.024 0.000 2.732 217 V HA 0.369 4.488 4.120 -0.002 0.000 0.310 217 V C -0.869 175.299 176.094 0.123 0.000 1.053 217 V CA -0.814 61.514 62.300 0.047 0.000 0.957 217 V CB 1.892 33.708 31.823 -0.013 0.000 1.018 217 V HN 0.462 nan 8.190 nan 0.000 0.452 218 Y N 2.233 122.552 120.300 0.032 0.000 2.487 218 Y HA 0.502 5.051 4.550 -0.002 0.000 0.337 218 Y C 0.203 176.148 175.900 0.075 0.000 1.076 218 Y CA -0.671 57.477 58.100 0.080 0.000 1.115 218 Y CB 1.808 40.350 38.460 0.137 0.000 1.235 218 Y HN 0.627 nan 8.280 nan 0.000 0.468 219 N N 3.945 122.471 118.700 -0.290 0.000 2.314 219 N HA 0.393 5.132 4.740 -0.002 0.000 0.304 219 N C -1.706 173.763 175.510 -0.069 0.000 1.073 219 N CA -0.256 52.658 53.050 -0.226 0.000 0.822 219 N CB 2.436 40.796 38.487 -0.213 0.000 1.280 219 N HN 0.677 nan 8.380 nan 0.000 0.489 220 Y N -1.679 118.566 120.300 -0.093 0.000 2.871 220 Y HA 0.628 5.177 4.550 -0.001 0.000 0.331 220 Y C -1.072 174.745 175.900 -0.138 0.000 1.378 220 Y CA -1.493 56.571 58.100 -0.059 0.000 1.079 220 Y CB 0.158 38.637 38.460 0.032 0.000 1.441 220 Y HN 0.417 nan 8.280 nan 0.000 0.446 221 A N 1.023 123.896 122.820 0.089 0.000 2.440 221 A HA 0.385 4.704 4.320 -0.002 0.000 0.251 221 A C 0.450 177.893 177.584 -0.237 0.000 1.089 221 A CA 0.391 52.394 52.037 -0.057 0.000 0.779 221 A CB -0.836 18.196 19.000 0.053 0.000 1.022 221 A HN 1.097 nan 8.150 nan 0.000 0.492 222 N N -0.975 117.376 118.700 -0.580 0.000 2.725 222 N HA -0.165 4.574 4.740 -0.002 0.000 0.249 222 N C 0.201 175.221 175.510 -0.816 0.000 1.103 222 N CA 0.495 53.182 53.050 -0.605 0.000 0.707 222 N CB -1.135 37.277 38.487 -0.124 0.000 1.043 222 N HN 1.252 nan 8.380 nan 0.000 0.553 223 A N -0.047 121.864 122.820 -1.515 0.000 2.520 223 A HA 0.391 4.710 4.320 -0.002 0.000 0.235 223 A C 0.708 177.963 177.584 -0.549 0.000 1.065 223 A CA 0.698 51.957 52.037 -1.297 0.000 0.764 223 A CB 0.592 18.837 19.000 -1.259 0.000 1.002 223 A HN 0.440 nan 8.150 nan 0.000 0.502 224 S N -0.192 115.351 115.700 -0.261 0.000 2.585 224 S HA 0.394 4.862 4.470 -0.002 0.000 0.277 224 S C 0.582 175.172 174.600 -0.017 0.000 1.241 224 S CA -0.081 58.090 58.200 -0.049 0.000 1.041 224 S CB 0.794 64.011 63.200 0.027 0.000 0.987 224 S HN 0.709 nan 8.310 nan 0.000 0.512 225 D N 3.787 124.203 120.400 0.026 0.000 2.360 225 D HA 0.024 4.663 4.640 -0.002 0.000 0.210 225 D C 1.743 178.055 176.300 0.020 0.000 1.047 225 D CA 0.228 54.245 54.000 0.028 0.000 0.854 225 D CB -0.390 40.438 40.800 0.047 0.000 0.936 225 D HN 0.509 nan 8.370 nan 0.000 0.514 226 L N 0.257 121.493 121.223 0.023 0.000 2.013 226 L HA -0.129 4.210 4.340 -0.002 0.000 0.212 226 L C -0.308 176.566 176.870 0.008 0.000 1.073 226 L CA 1.747 56.597 54.840 0.018 0.000 0.753 226 L CB -1.864 40.208 42.059 0.021 0.000 0.890 226 L HN 0.113 nan 8.230 nan 0.000 0.432 227 P HA -0.152 nan 4.420 nan 0.000 0.216 227 P C 1.523 178.803 177.300 -0.033 0.000 1.153 227 P CA 1.752 64.846 63.100 -0.010 0.000 0.848 227 P CB -0.009 31.698 31.700 0.012 0.000 0.787 228 A N 0.439 123.246 122.820 -0.022 0.000 1.858 228 A HA -0.242 4.077 4.320 -0.002 0.000 0.216 228 A C 2.071 179.641 177.584 -0.023 0.000 1.190 228 A CA 2.011 54.028 52.037 -0.033 0.000 0.617 228 A CB -1.174 17.813 19.000 -0.022 0.000 0.827 228 A HN 0.144 nan 8.150 nan 0.000 0.443 229 K N -0.079 120.319 120.400 -0.003 0.000 2.103 229 K HA -0.101 4.218 4.320 -0.002 0.000 0.207 229 K C 2.279 178.883 176.600 0.006 0.000 1.048 229 K CA 1.185 57.478 56.287 0.010 0.000 0.930 229 K CB -0.417 32.093 32.500 0.018 0.000 0.716 229 K HN 0.443 nan 8.250 nan 0.000 0.444 230 A N 1.788 124.603 122.820 -0.008 0.000 1.883 230 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 230 A C 2.177 179.749 177.584 -0.020 0.000 1.186 230 A CA 1.401 53.432 52.037 -0.010 0.000 0.624 230 A CB -0.742 18.245 19.000 -0.023 0.000 0.822 230 A HN 0.182 nan 8.150 nan 0.000 0.444 231 L N -0.659 120.507 121.223 -0.094 0.000 2.201 231 L HA -0.128 4.211 4.340 -0.002 0.000 0.212 231 L C 2.422 179.315 176.870 0.038 0.000 1.105 231 L CA 0.628 55.352 54.840 -0.193 0.000 0.775 231 L CB -0.499 41.311 42.059 -0.414 0.000 0.913 231 L HN 0.246 nan 8.230 nan 0.000 0.440 232 V N -0.254 119.683 119.914 0.038 0.000 2.255 232 V HA -0.238 3.880 4.120 -0.002 0.000 0.243 232 V C 2.074 178.223 176.094 0.091 0.000 1.038 232 V CA 1.865 64.212 62.300 0.078 0.000 1.008 232 V CB -0.431 31.423 31.823 0.051 0.000 0.645 232 V HN 0.390 nan 8.190 nan 0.000 0.449 233 D N 0.950 121.390 120.400 0.067 0.000 2.190 233 D HA -0.146 4.493 4.640 -0.002 0.000 0.200 233 D C 1.841 178.191 176.300 0.084 0.000 0.992 233 D CA 1.642 55.680 54.000 0.063 0.000 0.854 233 D CB -0.328 40.500 40.800 0.046 0.000 0.936 233 D HN 0.472 nan 8.370 nan 0.000 0.462 234 A N 0.150 123.044 122.820 0.123 0.000 2.261 234 A HA 0.391 4.709 4.320 -0.002 0.000 0.208 234 A C 1.394 179.091 177.584 0.187 0.000 1.223 234 A CA 0.686 52.823 52.037 0.167 0.000 0.833 234 A CB -0.687 18.458 19.000 0.242 0.000 0.830 234 A HN 0.213 nan 8.150 nan 0.000 0.483 235 G N -0.874 108.019 108.800 0.155 0.000 2.363 235 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.286 235 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.286 235 G C -0.359 174.597 174.900 0.093 0.000 0.975 235 G CA 0.159 45.322 45.100 0.106 0.000 1.309 235 G HN 0.397 nan 8.290 nan 0.000 0.491 236 Y N 0.107 120.421 120.300 0.023 0.000 2.334 236 Y HA 0.312 4.861 4.550 -0.002 0.000 0.328 236 Y C 1.612 177.531 175.900 0.032 0.000 1.130 236 Y CA -0.713 57.402 58.100 0.025 0.000 1.163 236 Y CB 1.153 39.628 38.460 0.025 0.000 1.207 236 Y HN 0.300 nan 8.280 nan 0.000 0.471 237 D N 1.670 122.129 120.400 0.099 0.000 2.144 237 D HA 0.005 4.643 4.640 -0.002 0.000 0.200 237 D C 0.702 177.076 176.300 0.123 0.000 0.978 237 D CA 1.273 55.325 54.000 0.087 0.000 0.833 237 D CB 0.308 41.138 40.800 0.050 0.000 0.961 237 D HN 0.689 nan 8.370 nan 0.000 0.470 238 G N -0.472 108.428 108.800 0.168 0.000 2.692 238 G HA2 0.623 4.582 3.960 -0.002 0.000 0.291 238 G HA3 0.623 4.582 3.960 -0.002 0.000 0.291 238 G C -1.453 173.531 174.900 0.139 0.000 1.423 238 G CA -0.607 44.578 45.100 0.140 0.000 0.843 238 G HN 0.014 nan 8.290 nan 0.000 0.486 239 I N 0.395 121.011 120.570 0.077 0.000 2.571 239 I HA 0.320 4.489 4.170 -0.002 0.000 0.289 239 I C -0.741 175.373 176.117 -0.005 0.000 1.115 239 I CA -1.011 60.306 61.300 0.029 0.000 1.045 239 I CB 2.483 40.476 38.000 -0.011 0.000 1.238 239 I HN 0.172 nan 8.210 nan 0.000 0.424 240 V N 4.138 124.057 119.914 0.008 0.000 2.370 240 V HA 0.292 4.411 4.120 -0.002 0.000 0.279 240 V C 0.344 176.413 176.094 -0.041 0.000 1.029 240 V CA -0.396 61.900 62.300 -0.006 0.000 0.870 240 V CB 1.650 33.512 31.823 0.065 0.000 0.984 240 V HN 0.804 nan 8.190 nan 0.000 0.451 241 S N 4.781 120.417 115.700 -0.106 0.000 2.422 241 S HA 0.588 5.057 4.470 -0.002 0.000 0.298 241 S C 0.315 174.851 174.600 -0.106 0.000 1.118 241 S CA -0.330 57.792 58.200 -0.130 0.000 1.083 241 S CB 0.912 63.971 63.200 -0.235 0.000 0.971 241 S HN 1.060 nan 8.310 nan 0.000 0.478 242 A N 5.109 127.879 122.820 -0.083 0.000 2.915 242 A HA 0.579 4.898 4.320 -0.002 0.000 0.292 242 A C 0.931 178.370 177.584 -0.242 0.000 1.632 242 A CA -0.240 51.727 52.037 -0.116 0.000 1.337 242 A CB -0.901 18.072 19.000 -0.045 0.000 1.111 242 A HN 1.026 nan 8.150 nan 0.000 0.569 243 G N 0.431 109.123 108.800 -0.180 0.000 2.616 243 G HA2 0.483 4.442 3.960 -0.002 0.000 0.268 243 G HA3 0.483 4.442 3.960 -0.002 0.000 0.268 243 G C 0.261 175.061 174.900 -0.166 0.000 1.213 243 G CA 0.151 45.146 45.100 -0.176 0.000 0.926 243 G HN 1.375 nan 8.290 nan 0.000 0.523 244 V N -0.819 119.023 119.914 -0.120 0.000 2.644 244 V HA 0.795 4.914 4.120 -0.002 0.000 0.295 244 V C 1.270 177.339 176.094 -0.042 0.000 1.053 244 V CA 0.296 62.547 62.300 -0.080 0.000 0.987 244 V CB 0.288 32.085 31.823 -0.044 0.000 1.006 244 V HN 2.215 nan 8.190 nan 0.000 0.472 245 G N 3.099 111.883 108.800 -0.026 0.000 2.611 245 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.301 245 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.301 245 G C 0.475 175.367 174.900 -0.012 0.000 1.233 245 G CA 0.715 45.808 45.100 -0.011 0.000 0.993 245 G HN 1.375 nan 8.290 nan 0.000 0.553 246 N N 2.853 121.552 118.700 -0.002 0.000 3.254 246 N HA 0.389 5.128 4.740 -0.002 0.000 0.308 246 N C 1.452 176.960 175.510 -0.004 0.000 1.281 246 N CA 1.536 54.587 53.050 0.003 0.000 1.212 246 N CB -0.988 37.508 38.487 0.014 0.000 1.478 246 N HN 2.014 nan 8.380 nan 0.000 0.548 247 G N 1.092 109.876 108.800 -0.026 0.000 2.153 247 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.252 247 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.252 247 G C 0.062 174.927 174.900 -0.059 0.000 0.994 247 G CA -0.135 44.934 45.100 -0.051 0.000 0.698 247 G HN 0.525 nan 8.290 nan 0.000 0.521 248 N N -0.386 118.296 118.700 -0.030 0.000 2.503 248 N HA 0.621 5.360 4.740 -0.002 0.000 0.267 248 N C 0.201 175.696 175.510 -0.025 0.000 1.214 248 N CA 0.118 53.166 53.050 -0.002 0.000 0.959 248 N CB 0.969 39.469 38.487 0.022 0.000 1.142 248 N HN 0.257 nan 8.380 nan 0.000 0.455 249 L N 0.888 122.128 121.223 0.029 0.000 2.341 249 L HA 0.377 4.716 4.340 -0.002 0.000 0.267 249 L C -0.322 176.613 176.870 0.109 0.000 1.009 249 L CA -0.925 53.932 54.840 0.028 0.000 0.819 249 L CB 0.756 42.792 42.059 -0.039 0.000 1.323 249 L HN 0.399 nan 8.230 nan 0.000 0.425 250 Y N 1.542 121.810 120.300 -0.054 0.000 2.411 250 Y HA 0.074 4.624 4.550 -0.001 0.000 0.333 250 Y C 1.580 177.474 175.900 -0.012 0.000 1.186 250 Y CA 0.041 58.103 58.100 -0.063 0.000 1.381 250 Y CB 0.795 39.168 38.460 -0.145 0.000 1.273 250 Y HN 0.697 nan 8.280 nan 0.000 0.546 251 K N 1.971 121.996 120.400 -0.625 0.000 2.023 251 K HA -0.327 3.991 4.320 -0.002 0.000 0.227 251 K C 1.953 178.449 176.600 -0.174 0.000 1.054 251 K CA 2.810 58.834 56.287 -0.439 0.000 0.977 251 K CB -0.480 31.674 32.500 -0.577 0.000 0.733 251 K HN 0.888 nan 8.250 nan 0.000 0.451 252 S N 0.247 115.855 115.700 -0.154 0.000 2.404 252 S HA -0.208 4.261 4.470 -0.002 0.000 0.230 252 S C 2.037 176.691 174.600 0.091 0.000 1.046 252 S CA 1.974 60.207 58.200 0.056 0.000 1.135 252 S CB -0.619 62.698 63.200 0.196 0.000 1.056 252 S HN 0.284 nan 8.310 nan 0.000 0.426 253 V N 1.292 121.280 119.914 0.122 0.000 2.380 253 V HA -0.197 3.922 4.120 -0.002 0.000 0.251 253 V C 1.909 178.032 176.094 0.049 0.000 1.063 253 V CA 1.989 64.323 62.300 0.057 0.000 1.055 253 V CB -0.888 30.945 31.823 0.018 0.000 0.657 253 V HN 0.437 nan 8.190 nan 0.000 0.455 254 F N 1.545 121.446 119.950 -0.082 0.000 2.102 254 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 254 F C 2.223 177.995 175.800 -0.047 0.000 1.105 254 F CA 1.898 59.836 58.000 -0.103 0.000 1.239 254 F CB -0.510 38.409 39.000 -0.136 0.000 0.991 254 F HN 0.226 nan 8.300 nan 0.000 0.474 255 D N -0.322 120.283 120.400 0.343 0.000 2.087 255 D HA -0.180 4.459 4.640 -0.002 0.000 0.192 255 D C 2.266 178.657 176.300 0.152 0.000 0.993 255 D CA 2.341 56.481 54.000 0.232 0.000 0.828 255 D CB -0.953 39.911 40.800 0.106 0.000 0.968 255 D HN 0.261 nan 8.370 nan 0.000 0.448 256 T N 1.819 116.431 114.554 0.096 0.000 2.624 256 T HA -0.159 4.190 4.350 -0.002 0.000 0.268 256 T C 2.232 176.968 174.700 0.061 0.000 1.041 256 T CA 0.859 62.998 62.100 0.064 0.000 1.159 256 T CB -0.490 68.401 68.868 0.039 0.000 0.863 256 T HN 0.132 nan 8.240 nan 0.000 0.434 257 L N 0.496 121.734 121.223 0.026 0.000 2.141 257 L HA -0.045 4.294 4.340 -0.002 0.000 0.209 257 L C 3.025 180.006 176.870 0.185 0.000 1.094 257 L CA 0.987 55.839 54.840 0.021 0.000 0.763 257 L CB -0.677 41.267 42.059 -0.191 0.000 0.908 257 L HN 0.280 nan 8.230 nan 0.000 0.437 258 A N -0.495 122.434 122.820 0.181 0.000 1.930 258 A HA -0.163 4.155 4.320 -0.002 0.000 0.217 258 A C 2.350 180.022 177.584 0.145 0.000 1.175 258 A CA 2.167 54.317 52.037 0.188 0.000 0.627 258 A CB -0.664 18.477 19.000 0.235 0.000 0.815 258 A HN 0.336 nan 8.150 nan 0.000 0.443 259 T N 0.096 114.727 114.554 0.129 0.000 2.698 259 T HA 0.062 4.411 4.350 -0.002 0.000 0.260 259 T C 2.294 177.044 174.700 0.083 0.000 1.044 259 T CA 1.495 63.653 62.100 0.097 0.000 1.149 259 T CB -0.529 68.388 68.868 0.082 0.000 0.864 259 T HN 0.571 nan 8.240 nan 0.000 0.419 260 A N 1.484 124.355 122.820 0.085 0.000 2.032 260 A HA 0.010 4.329 4.320 -0.002 0.000 0.221 260 A C 2.556 180.191 177.584 0.086 0.000 1.165 260 A CA 1.974 54.058 52.037 0.078 0.000 0.645 260 A CB -1.034 18.010 19.000 0.073 0.000 0.807 260 A HN 0.523 nan 8.150 nan 0.000 0.453 261 A N -0.558 122.327 122.820 0.108 0.000 1.933 261 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 261 A C 2.066 179.678 177.584 0.047 0.000 1.175 261 A CA 2.151 54.244 52.037 0.093 0.000 0.628 261 A CB -0.323 18.718 19.000 0.069 0.000 0.814 261 A HN 0.422 nan 8.150 nan 0.000 0.444 262 K N -0.494 119.932 120.400 0.043 0.000 1.984 262 K HA -0.042 4.277 4.320 -0.002 0.000 0.209 262 K C 1.982 178.603 176.600 0.034 0.000 1.046 262 K CA 1.862 58.167 56.287 0.030 0.000 0.934 262 K CB -1.184 31.337 32.500 0.034 0.000 0.717 262 K HN 0.391 nan 8.250 nan 0.000 0.438 263 T N -0.517 114.063 114.554 0.042 0.000 2.792 263 T HA -0.166 4.183 4.350 -0.002 0.000 0.268 263 T C 1.127 175.851 174.700 0.041 0.000 1.059 263 T CA 1.670 63.794 62.100 0.041 0.000 1.136 263 T CB -0.473 68.423 68.868 0.048 0.000 0.846 263 T HN 0.563 nan 8.240 nan 0.000 0.489 264 G N 0.476 109.303 108.800 0.045 0.000 2.145 264 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.145 264 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.145 264 G C 0.016 174.951 174.900 0.058 0.000 1.017 264 G CA -0.165 44.963 45.100 0.046 0.000 0.682 264 G HN 0.494 nan 8.290 nan 0.000 0.504 265 T N 1.292 115.887 114.554 0.069 0.000 2.799 265 T HA 0.661 5.009 4.350 -0.002 0.000 0.286 265 T C 0.639 175.392 174.700 0.089 0.000 0.973 265 T CA 0.487 62.637 62.100 0.083 0.000 1.035 265 T CB 1.780 70.701 68.868 0.088 0.000 0.932 265 T HN 1.320 nan 8.240 nan 0.000 0.469 266 A N 3.555 126.428 122.820 0.090 0.000 2.444 266 A HA 0.509 4.828 4.320 -0.002 0.000 0.273 266 A C -0.022 177.610 177.584 0.079 0.000 1.136 266 A CA -0.407 51.682 52.037 0.087 0.000 0.799 266 A CB -0.167 18.889 19.000 0.094 0.000 1.081 266 A HN 0.695 nan 8.150 nan 0.000 0.509 267 V N 4.568 124.536 119.914 0.090 0.000 2.409 267 V HA 0.390 4.509 4.120 -0.002 0.000 0.291 267 V C -0.223 175.857 176.094 -0.022 0.000 1.020 267 V CA -0.465 61.864 62.300 0.049 0.000 0.848 267 V CB 1.456 33.358 31.823 0.132 0.000 0.990 267 V HN 0.617 nan 8.190 nan 0.000 0.430 268 V N 5.734 125.576 119.914 -0.120 0.000 2.555 268 V HA 0.535 4.654 4.120 -0.002 0.000 0.302 268 V C 0.031 175.996 176.094 -0.216 0.000 1.038 268 V CA -0.875 61.297 62.300 -0.214 0.000 0.887 268 V CB 2.068 33.714 31.823 -0.295 0.000 0.991 268 V HN 0.799 nan 8.190 nan 0.000 0.434 269 R N 2.451 122.817 120.500 -0.222 0.000 2.229 269 R HA 0.644 4.983 4.340 -0.002 0.000 0.332 269 R C -0.152 176.082 176.300 -0.111 0.000 0.989 269 R CA -0.064 55.911 56.100 -0.208 0.000 0.842 269 R CB 1.658 31.821 30.300 -0.227 0.000 1.119 269 R HN 0.743 nan 8.270 nan 0.000 0.456 270 S N 1.207 116.859 115.700 -0.080 0.000 2.823 270 S HA 0.608 5.077 4.470 -0.002 0.000 0.316 270 S C -0.881 173.693 174.600 -0.043 0.000 1.116 270 S CA -0.574 57.614 58.200 -0.020 0.000 0.911 270 S CB 1.881 65.099 63.200 0.030 0.000 1.276 270 S HN 0.463 nan 8.310 nan 0.000 0.565 271 S N -0.844 114.844 115.700 -0.021 0.000 2.570 271 S HA 0.445 4.914 4.470 -0.002 0.000 0.286 271 S C 0.580 175.158 174.600 -0.036 0.000 1.099 271 S CA -0.686 57.486 58.200 -0.046 0.000 0.913 271 S CB 1.319 64.501 63.200 -0.031 0.000 1.085 271 S HN 0.807 nan 8.310 nan 0.000 0.480 272 R N 1.495 121.944 120.500 -0.085 0.000 2.240 272 R HA 0.226 4.565 4.340 -0.002 0.000 0.203 272 R C 0.022 176.333 176.300 0.019 0.000 1.011 272 R CA 0.255 56.334 56.100 -0.035 0.000 1.007 272 R CB -0.721 29.464 30.300 -0.192 0.000 0.911 272 R HN 0.347 nan 8.270 nan 0.000 0.468 273 V N 4.618 124.530 119.914 -0.004 0.000 2.493 273 V HA 0.014 4.133 4.120 -0.002 0.000 0.292 273 V C -0.981 175.122 176.094 0.016 0.000 1.016 273 V CA -0.986 61.318 62.300 0.008 0.000 1.097 273 V CB 1.158 32.980 31.823 -0.002 0.000 0.947 273 V HN 0.279 nan 8.190 nan 0.000 0.479 274 P HA -0.053 nan 4.420 nan 0.000 0.222 274 P C 0.528 177.831 177.300 0.006 0.000 1.147 274 P CA 0.915 64.025 63.100 0.017 0.000 0.790 274 P CB 0.345 32.053 31.700 0.014 0.000 0.780 275 T N -1.193 113.360 114.554 -0.002 0.000 2.906 275 T HA 0.591 4.940 4.350 -0.002 0.000 0.295 275 T C -0.286 174.403 174.700 -0.018 0.000 1.061 275 T CA 0.326 62.417 62.100 -0.016 0.000 1.000 275 T CB 1.962 70.815 68.868 -0.024 0.000 1.103 275 T HN 0.298 nan 8.240 nan 0.000 0.486 276 G N 0.748 109.528 108.800 -0.033 0.000 2.707 276 G HA2 0.401 4.360 3.960 -0.002 0.000 0.686 276 G HA3 0.401 4.360 3.960 -0.002 0.000 0.686 276 G C -0.516 174.384 174.900 0.000 0.000 1.315 276 G CA -0.441 44.643 45.100 -0.027 0.000 0.832 276 G HN 1.095 nan 8.290 nan 0.000 0.573 277 A N -0.285 122.543 122.820 0.014 0.000 2.282 277 A HA 0.883 5.202 4.320 -0.002 0.000 0.319 277 A C 0.559 178.165 177.584 0.037 0.000 1.121 277 A CA 0.436 52.498 52.037 0.041 0.000 0.836 277 A CB 1.214 20.252 19.000 0.062 0.000 1.146 277 A HN 1.552 nan 8.150 nan 0.000 0.494 278 T N 2.372 116.954 114.554 0.047 0.000 2.891 278 T HA 0.429 4.778 4.350 -0.002 0.000 0.315 278 T C 0.627 175.354 174.700 0.045 0.000 1.054 278 T CA 0.175 62.295 62.100 0.034 0.000 0.958 278 T CB -0.278 68.603 68.868 0.021 0.000 1.008 278 T HN 0.911 nan 8.240 nan 0.000 0.521 279 T N 1.641 116.221 114.554 0.043 0.000 2.849 279 T HA 0.220 4.568 4.350 -0.002 0.000 0.284 279 T C 1.228 175.960 174.700 0.052 0.000 1.004 279 T CA -0.619 61.511 62.100 0.050 0.000 1.021 279 T CB 1.107 70.002 68.868 0.045 0.000 1.013 279 T HN 0.507 nan 8.240 nan 0.000 0.527 280 Q N -0.033 119.801 119.800 0.057 0.000 2.331 280 Q HA 0.057 4.396 4.340 -0.002 0.000 0.203 280 Q C 0.194 176.232 176.000 0.063 0.000 0.944 280 Q CA 0.701 56.541 55.803 0.062 0.000 0.892 280 Q CB 0.110 28.884 28.738 0.059 0.000 0.983 280 Q HN 0.770 nan 8.270 nan 0.000 0.482 281 D N 0.333 120.765 120.400 0.054 0.000 2.557 281 D HA 0.388 5.027 4.640 -0.002 0.000 0.236 281 D C -0.814 175.516 176.300 0.050 0.000 1.154 281 D CA -0.215 53.815 54.000 0.050 0.000 0.985 281 D CB 0.314 41.139 40.800 0.040 0.000 1.010 281 D HN 0.232 nan 8.370 nan 0.000 0.516 282 A N 2.206 125.063 122.820 0.062 0.000 4.238 282 A HA 0.439 4.758 4.320 -0.002 0.000 0.196 282 A C 0.980 178.607 177.584 0.072 0.000 0.732 282 A CA -0.385 51.688 52.037 0.059 0.000 0.721 282 A CB 0.234 19.266 19.000 0.055 0.000 1.642 282 A HN 0.244 nan 8.150 nan 0.000 0.861 283 E N -0.319 119.926 120.200 0.075 0.000 2.017 283 E HA -0.007 4.342 4.350 -0.002 0.000 0.193 283 E C 0.557 177.240 176.600 0.139 0.000 0.997 283 E CA 1.497 57.949 56.400 0.087 0.000 0.804 283 E CB -0.253 29.492 29.700 0.075 0.000 0.757 283 E HN 0.379 nan 8.360 nan 0.000 0.448 284 V N 1.742 121.766 119.914 0.183 0.000 2.715 284 V HA 0.025 4.144 4.120 -0.002 0.000 0.299 284 V C -0.065 176.195 176.094 0.277 0.000 1.054 284 V CA 0.025 62.503 62.300 0.296 0.000 1.077 284 V CB 1.180 33.196 31.823 0.322 0.000 0.972 284 V HN 0.206 nan 8.190 nan 0.000 0.484 285 D N 2.436 123.056 120.400 0.368 0.000 2.493 285 D HA 0.185 4.824 4.640 -0.002 0.000 0.235 285 D C 0.812 177.261 176.300 0.248 0.000 1.117 285 D CA -0.384 53.756 54.000 0.233 0.000 0.930 285 D CB 0.602 41.482 40.800 0.133 0.000 1.010 285 D HN 0.494 nan 8.370 nan 0.000 0.514 286 D N 2.695 123.224 120.400 0.214 0.000 2.182 286 D HA -0.206 4.433 4.640 -0.002 0.000 0.201 286 D C 1.852 178.154 176.300 0.004 0.000 0.986 286 D CA 1.051 55.147 54.000 0.160 0.000 0.847 286 D CB 0.043 40.946 40.800 0.172 0.000 0.942 286 D HN 0.566 nan 8.370 nan 0.000 0.467 287 A N 1.514 124.328 122.820 -0.010 0.000 1.883 287 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 287 A C 2.150 179.646 177.584 -0.146 0.000 1.186 287 A CA 2.030 54.032 52.037 -0.059 0.000 0.624 287 A CB -0.551 18.424 19.000 -0.042 0.000 0.822 287 A HN 0.217 nan 8.150 nan 0.000 0.444 288 K N -1.899 118.352 120.400 -0.248 0.000 2.097 288 K HA -0.143 4.176 4.320 -0.002 0.000 0.205 288 K C 1.578 177.851 176.600 -0.545 0.000 1.050 288 K CA 1.636 57.660 56.287 -0.439 0.000 0.938 288 K CB -0.265 31.834 32.500 -0.667 0.000 0.718 288 K HN 0.550 nan 8.250 nan 0.000 0.442 289 Y N -0.817 119.294 120.300 -0.314 0.000 2.510 289 Y HA 0.244 4.792 4.550 -0.002 0.000 0.273 289 Y C 1.499 177.008 175.900 -0.652 0.000 1.119 289 Y CA 0.471 58.209 58.100 -0.604 0.000 1.286 289 Y CB 0.688 38.449 38.460 -1.165 0.000 1.061 289 Y HN 0.345 nan 8.280 nan 0.000 0.542 290 G N -0.706 107.910 108.800 -0.307 0.000 2.141 290 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.231 290 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.231 290 G C -0.100 174.775 174.900 -0.042 0.000 0.984 290 G CA -0.413 44.594 45.100 -0.154 0.000 0.660 290 G HN 0.087 nan 8.290 nan 0.000 0.525 291 F N 0.063 120.020 119.950 0.012 0.000 2.406 291 F HA 0.598 5.124 4.527 -0.002 0.000 0.327 291 F C 0.921 176.678 175.800 -0.071 0.000 1.153 291 F CA -1.325 56.644 58.000 -0.053 0.000 1.218 291 F CB 1.111 40.060 39.000 -0.085 0.000 1.215 291 F HN -0.020 nan 8.300 nan 0.000 0.570 292 V N 1.485 121.442 119.914 0.072 0.000 2.495 292 V HA 0.677 4.796 4.120 -0.002 0.000 0.298 292 V C -0.103 175.895 176.094 -0.160 0.000 1.031 292 V CA -1.317 60.925 62.300 -0.097 0.000 0.871 292 V CB 1.346 32.994 31.823 -0.292 0.000 0.988 292 V HN 0.917 nan 8.190 nan 0.000 0.432 293 A N 2.924 125.688 122.820 -0.094 0.000 2.309 293 A HA 0.492 4.811 4.320 -0.002 0.000 0.290 293 A C 1.293 178.843 177.584 -0.057 0.000 1.206 293 A CA 0.258 52.264 52.037 -0.052 0.000 0.850 293 A CB 0.569 19.584 19.000 0.025 0.000 1.118 293 A HN 1.184 nan 8.150 nan 0.000 0.523 294 S N 2.790 118.475 115.700 -0.024 0.000 2.447 294 S HA 0.304 4.773 4.470 -0.002 0.000 0.233 294 S C 1.399 176.179 174.600 0.299 0.000 1.006 294 S CA 0.993 59.309 58.200 0.194 0.000 0.957 294 S CB -0.804 62.508 63.200 0.186 0.000 0.773 294 S HN 2.566 nan 8.310 nan 0.000 0.507 295 G N 1.366 110.267 108.800 0.169 0.000 2.509 295 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.256 295 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.256 295 G C 0.713 175.685 174.900 0.120 0.000 1.152 295 G CA 0.952 46.143 45.100 0.151 0.000 0.951 295 G HN 1.158 nan 8.290 nan 0.000 0.559 296 T N -0.190 114.436 114.554 0.119 0.000 3.129 296 T HA 0.512 4.860 4.350 -0.002 0.000 0.251 296 T C 1.242 175.977 174.700 0.059 0.000 1.117 296 T CA 0.646 62.798 62.100 0.087 0.000 1.034 296 T CB -0.152 68.789 68.868 0.121 0.000 0.968 296 T HN 0.597 nan 8.240 nan 0.000 0.526 297 L N 3.607 124.877 121.223 0.078 0.000 2.410 297 L HA 0.321 4.660 4.340 -0.002 0.000 0.273 297 L C 0.576 177.491 176.870 0.075 0.000 1.152 297 L CA -0.836 54.029 54.840 0.042 0.000 0.855 297 L CB 0.212 42.334 42.059 0.106 0.000 1.129 297 L HN 0.377 nan 8.230 nan 0.000 0.463 298 N N 3.982 122.711 118.700 0.048 0.000 2.364 298 N HA 0.261 5.000 4.740 -0.002 0.000 0.264 298 N C -2.201 173.370 175.510 0.102 0.000 1.263 298 N CA -1.672 51.418 53.050 0.067 0.000 0.959 298 N CB -0.197 38.325 38.487 0.057 0.000 1.204 298 N HN 0.125 nan 8.380 nan 0.000 0.550 299 P HA -0.266 nan 4.420 nan 0.000 0.213 299 P C 1.316 178.704 177.300 0.147 0.000 1.176 299 P CA 2.081 65.250 63.100 0.115 0.000 0.919 299 P CB -0.088 31.681 31.700 0.114 0.000 0.791 300 Q N -0.042 119.847 119.800 0.148 0.000 2.364 300 Q HA -0.162 4.177 4.340 -0.002 0.000 0.209 300 Q C 1.483 177.616 176.000 0.222 0.000 0.977 300 Q CA 1.640 57.551 55.803 0.180 0.000 0.885 300 Q CB -0.698 28.143 28.738 0.173 0.000 0.941 300 Q HN 0.340 nan 8.270 nan 0.000 0.464 301 K N 0.302 120.816 120.400 0.189 0.000 2.202 301 K HA 0.206 4.525 4.320 -0.002 0.000 0.201 301 K C 2.186 178.959 176.600 0.290 0.000 1.051 301 K CA 0.656 57.076 56.287 0.222 0.000 0.977 301 K CB 0.066 32.568 32.500 0.003 0.000 0.792 301 K HN 0.217 nan 8.250 nan 0.000 0.469 302 A N 2.133 125.115 122.820 0.269 0.000 2.024 302 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 302 A C 2.110 179.928 177.584 0.391 0.000 1.164 302 A CA 1.433 53.718 52.037 0.414 0.000 0.643 302 A CB -0.465 18.770 19.000 0.392 0.000 0.806 302 A HN 0.235 nan 8.150 nan 0.000 0.451 303 R N -0.304 120.368 120.500 0.287 0.000 2.070 303 R HA -0.097 4.242 4.340 -0.002 0.000 0.233 303 R C 1.895 178.347 176.300 0.253 0.000 1.137 303 R CA 1.888 58.142 56.100 0.257 0.000 0.945 303 R CB -0.625 29.813 30.300 0.230 0.000 0.845 303 R HN 0.223 nan 8.270 nan 0.000 0.430 304 V N 1.518 121.596 119.914 0.273 0.000 2.278 304 V HA -0.283 3.835 4.120 -0.002 0.000 0.251 304 V C 2.324 178.416 176.094 -0.002 0.000 1.062 304 V CA 1.894 64.317 62.300 0.204 0.000 1.038 304 V CB -0.560 31.356 31.823 0.156 0.000 0.646 304 V HN 0.379 nan 8.190 nan 0.000 0.447 305 L N -1.077 120.132 121.223 -0.024 0.000 2.156 305 L HA -0.012 4.327 4.340 -0.002 0.000 0.208 305 L C 2.025 178.856 176.870 -0.065 0.000 1.095 305 L CA 1.511 56.197 54.840 -0.256 0.000 0.770 305 L CB -0.548 41.221 42.059 -0.484 0.000 0.914 305 L HN 0.265 nan 8.230 nan 0.000 0.439 306 L N -0.767 120.589 121.223 0.222 0.000 2.056 306 L HA -0.188 4.151 4.340 -0.002 0.000 0.207 306 L C 2.460 179.416 176.870 0.143 0.000 1.078 306 L CA 1.671 56.687 54.840 0.293 0.000 0.749 306 L CB -0.700 41.541 42.059 0.302 0.000 0.901 306 L HN 0.386 nan 8.230 nan 0.000 0.433 307 Q N -0.681 119.186 119.800 0.112 0.000 2.014 307 Q HA -0.251 4.088 4.340 -0.002 0.000 0.207 307 Q C 2.277 178.286 176.000 0.015 0.000 0.993 307 Q CA 2.219 58.077 55.803 0.090 0.000 0.850 307 Q CB -0.474 28.349 28.738 0.142 0.000 0.916 307 Q HN 0.497 nan 8.270 nan 0.000 0.417 308 L N 0.212 121.351 121.223 -0.140 0.000 2.079 308 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 308 L C 2.550 179.306 176.870 -0.190 0.000 1.081 308 L CA 0.964 55.586 54.840 -0.363 0.000 0.752 308 L CB -0.667 40.761 42.059 -1.051 0.000 0.896 308 L HN 0.249 nan 8.230 nan 0.000 0.433 309 A N 0.071 122.827 122.820 -0.107 0.000 1.933 309 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 309 A C 2.238 179.939 177.584 0.195 0.000 1.175 309 A CA 1.386 53.544 52.037 0.202 0.000 0.628 309 A CB -0.646 18.504 19.000 0.250 0.000 0.814 309 A HN 0.388 nan 8.150 nan 0.000 0.444 310 L N 0.041 121.344 121.223 0.133 0.000 2.201 310 L HA -0.116 4.223 4.340 -0.002 0.000 0.212 310 L C 2.733 179.665 176.870 0.103 0.000 1.105 310 L CA 1.558 56.467 54.840 0.115 0.000 0.775 310 L CB -0.725 41.393 42.059 0.099 0.000 0.913 310 L HN 0.650 nan 8.230 nan 0.000 0.440 311 T N -3.841 110.778 114.554 0.109 0.000 3.163 311 T HA -0.124 4.224 4.350 -0.002 0.000 0.260 311 T C 1.400 176.166 174.700 0.110 0.000 1.156 311 T CA 0.849 63.010 62.100 0.103 0.000 1.072 311 T CB 0.076 69.011 68.868 0.112 0.000 0.937 311 T HN 0.441 nan 8.240 nan 0.000 0.528 312 Q N -0.617 119.262 119.800 0.132 0.000 2.089 312 Q HA 0.277 4.615 4.340 -0.002 0.000 0.227 312 Q C 0.055 176.107 176.000 0.086 0.000 0.774 312 Q CA -0.015 55.848 55.803 0.100 0.000 0.960 312 Q CB 1.674 30.472 28.738 0.100 0.000 1.179 312 Q HN 0.492 nan 8.270 nan 0.000 0.460 313 T N -0.902 113.713 114.554 0.102 0.000 2.770 313 T HA 0.265 4.614 4.350 -0.002 0.000 0.323 313 T C -1.404 173.352 174.700 0.093 0.000 1.683 313 T CA -0.460 61.694 62.100 0.089 0.000 1.024 313 T CB 1.270 70.195 68.868 0.095 0.000 1.557 313 T HN -0.025 nan 8.240 nan 0.000 0.494 314 K N 0.940 121.385 120.400 0.076 0.000 2.562 314 K HA 0.208 4.527 4.320 -0.002 0.000 0.201 314 K C -0.902 175.737 176.600 0.066 0.000 1.131 314 K CA -0.383 55.949 56.287 0.073 0.000 1.059 314 K CB 0.711 33.247 32.500 0.060 0.000 0.913 314 K HN 0.483 nan 8.250 nan 0.000 0.563 315 D N 2.036 122.477 120.400 0.067 0.000 2.339 315 D HA 0.124 4.763 4.640 -0.002 0.000 0.241 315 D C -1.816 174.523 176.300 0.065 0.000 1.183 315 D CA -2.300 51.734 54.000 0.056 0.000 0.859 315 D CB 1.523 42.352 40.800 0.049 0.000 1.067 315 D HN -0.194 nan 8.370 nan 0.000 0.484 316 P HA -0.231 nan 4.420 nan 0.000 0.218 316 P C 1.083 178.417 177.300 0.057 0.000 1.154 316 P CA 1.169 64.299 63.100 0.051 0.000 0.872 316 P CB 0.263 31.981 31.700 0.031 0.000 0.790 317 Q N -0.858 118.971 119.800 0.048 0.000 2.119 317 Q HA -0.169 4.170 4.340 -0.002 0.000 0.201 317 Q C 2.266 178.311 176.000 0.075 0.000 0.972 317 Q CA 1.569 57.402 55.803 0.051 0.000 0.847 317 Q CB -0.565 28.194 28.738 0.034 0.000 0.903 317 Q HN 0.363 nan 8.270 nan 0.000 0.433 318 Q N -0.408 119.442 119.800 0.084 0.000 2.020 318 Q HA -0.079 4.260 4.340 -0.002 0.000 0.198 318 Q C 2.205 178.303 176.000 0.163 0.000 0.974 318 Q CA 1.198 57.065 55.803 0.107 0.000 0.829 318 Q CB -0.181 28.615 28.738 0.098 0.000 0.894 318 Q HN 0.439 nan 8.270 nan 0.000 0.433 319 I N 1.295 121.970 120.570 0.175 0.000 2.236 319 I HA -0.325 3.844 4.170 -0.002 0.000 0.249 319 I C 2.618 178.932 176.117 0.329 0.000 1.102 319 I CA 1.418 62.875 61.300 0.262 0.000 1.365 319 I CB -0.271 37.846 38.000 0.194 0.000 1.051 319 I HN 0.238 nan 8.210 nan 0.000 0.420 320 Q N 0.650 120.566 119.800 0.193 0.000 2.123 320 Q HA -0.194 4.145 4.340 -0.002 0.000 0.199 320 Q C 2.155 178.288 176.000 0.221 0.000 0.966 320 Q CA 1.469 57.379 55.803 0.177 0.000 0.845 320 Q CB -0.082 28.710 28.738 0.091 0.000 0.907 320 Q HN 0.387 nan 8.270 nan 0.000 0.439 321 Q N -0.204 119.704 119.800 0.180 0.000 2.167 321 Q HA -0.044 4.295 4.340 -0.002 0.000 0.202 321 Q C 2.119 178.229 176.000 0.184 0.000 0.970 321 Q CA 1.054 56.943 55.803 0.142 0.000 0.855 321 Q CB -0.049 28.750 28.738 0.103 0.000 0.911 321 Q HN 0.510 nan 8.270 nan 0.000 0.438 322 I N -0.498 120.249 120.570 0.295 0.000 2.233 322 I HA -0.214 3.955 4.170 -0.002 0.000 0.243 322 I C 1.549 177.873 176.117 0.346 0.000 1.093 322 I CA 0.835 62.377 61.300 0.404 0.000 1.380 322 I CB -0.267 38.014 38.000 0.468 0.000 1.067 322 I HN 0.027 nan 8.210 nan 0.000 0.413 323 F N 1.285 121.357 119.950 0.203 0.000 2.583 323 F HA -0.137 4.389 4.527 -0.001 0.000 0.297 323 F C 1.522 177.391 175.800 0.114 0.000 1.131 323 F CA 1.054 59.157 58.000 0.171 0.000 1.467 323 F CB -0.687 38.394 39.000 0.136 0.000 1.097 323 F HN 0.146 nan 8.300 nan 0.000 0.586 324 N N -1.273 117.547 118.700 0.201 0.000 2.205 324 N HA 0.072 4.811 4.740 -0.002 0.000 0.201 324 N C 1.080 176.571 175.510 -0.032 0.000 1.128 324 N CA 0.175 53.279 53.050 0.090 0.000 0.867 324 N CB 0.244 38.778 38.487 0.079 0.000 0.996 324 N HN 0.283 nan 8.380 nan 0.000 0.503 325 Q N -1.382 118.340 119.800 -0.131 0.000 2.210 325 Q HA 0.216 4.555 4.340 -0.002 0.000 0.252 325 Q C -0.579 175.039 176.000 -0.636 0.000 0.811 325 Q CA 0.219 55.764 55.803 -0.429 0.000 0.953 325 Q CB 1.076 29.434 28.738 -0.633 0.000 1.136 325 Q HN 0.247 nan 8.270 nan 0.000 0.491 326 Y N 0.000 120.323 120.300 0.038 0.000 2.660 326 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 326 Y CA 0.000 58.136 58.100 0.060 0.000 1.940 326 Y CB 0.000 38.502 38.460 0.069 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758