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 1h28_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.612 174.600 0.020 0.000 1.055 0 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 0 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 1 M N 2.665 122.246 119.600 -0.031 0.000 2.619 1 M HA 0.175 4.655 4.480 0.001 0.000 0.251 1 M C 1.628 177.912 176.300 -0.027 0.000 1.106 1 M CA 0.882 56.169 55.300 -0.021 0.000 1.086 1 M CB -1.379 31.073 32.600 -0.247 0.000 1.465 1 M HN 0.660 nan 8.290 nan 0.000 0.506 2 E N 0.857 121.029 120.200 -0.046 0.000 2.394 2 E HA -0.234 4.117 4.350 0.001 0.000 0.202 2 E C 0.722 177.269 176.600 -0.089 0.000 1.029 2 E CA 1.073 57.440 56.400 -0.056 0.000 0.855 2 E CB 0.114 29.784 29.700 -0.050 0.000 0.770 2 E HN 0.387 nan 8.360 nan 0.000 0.527 3 N N -1.032 117.585 118.700 -0.139 0.000 2.171 3 N HA 0.145 4.885 4.740 0.001 0.000 0.212 3 N C -1.232 174.004 175.510 -0.456 0.000 1.184 3 N CA 0.059 52.935 53.050 -0.290 0.000 0.888 3 N CB 0.545 38.808 38.487 -0.375 0.000 1.038 3 N HN -0.017 nan 8.380 nan 0.000 0.517 4 F N 0.448 120.338 119.950 -0.099 0.000 2.522 4 F HA 0.505 5.033 4.527 0.001 0.000 0.324 4 F C 0.337 176.078 175.800 -0.100 0.000 1.077 4 F CA -0.901 57.041 58.000 -0.097 0.000 0.944 4 F CB 1.765 40.694 39.000 -0.117 0.000 1.175 4 F HN -0.302 nan 8.300 nan 0.000 0.468 5 Q N 2.492 122.355 119.800 0.105 0.000 2.330 5 Q HA 0.372 4.713 4.340 0.001 0.000 0.269 5 Q C -1.223 174.783 176.000 0.011 0.000 1.022 5 Q CA -0.733 55.082 55.803 0.020 0.000 0.796 5 Q CB 1.423 30.159 28.738 -0.003 0.000 1.271 5 Q HN 0.478 nan 8.270 nan 0.000 0.450 6 K N 2.034 122.401 120.400 -0.054 0.000 2.295 6 K HA 0.223 4.543 4.320 0.001 0.000 0.270 6 K C -0.189 176.384 176.600 -0.044 0.000 1.011 6 K CA -0.306 55.926 56.287 -0.092 0.000 0.953 6 K CB 1.313 33.653 32.500 -0.267 0.000 0.956 6 K HN 0.429 nan 8.250 nan 0.000 0.477 7 V N 0.821 120.728 119.914 -0.011 0.000 3.001 7 V HA -0.025 4.095 4.120 0.001 0.000 0.228 7 V C 0.309 176.409 176.094 0.009 0.000 1.204 7 V CA 0.822 63.115 62.300 -0.012 0.000 1.247 7 V CB 0.484 32.283 31.823 -0.040 0.000 1.093 7 V HN 0.957 nan 8.190 nan 0.000 0.504 8 E N 0.209 120.433 120.200 0.039 0.000 2.440 8 E HA 0.430 4.781 4.350 0.001 0.000 0.263 8 E C -1.495 175.215 176.600 0.183 0.000 0.938 8 E CA -1.020 55.426 56.400 0.077 0.000 0.831 8 E CB 1.801 31.522 29.700 0.035 0.000 1.456 8 E HN 0.188 nan 8.360 nan 0.000 0.427 9 K N 1.500 122.007 120.400 0.178 0.000 2.316 9 K HA 0.313 4.633 4.320 0.001 0.000 0.267 9 K C 1.005 177.624 176.600 0.031 0.000 1.025 9 K CA -0.258 56.117 56.287 0.145 0.000 0.896 9 K CB 1.278 33.834 32.500 0.092 0.000 1.124 9 K HN 0.536 nan 8.250 nan 0.000 0.451 10 I N -1.171 119.410 120.570 0.018 0.000 2.406 10 I HA 0.126 4.296 4.170 0.001 0.000 0.249 10 I C 0.707 176.814 176.117 -0.016 0.000 1.122 10 I CA 0.288 61.609 61.300 0.034 0.000 1.431 10 I CB 0.183 38.248 38.000 0.107 0.000 1.087 10 I HN 0.499 nan 8.210 nan 0.000 0.424 11 G N 1.070 109.829 108.800 -0.069 0.000 2.755 11 G HA2 0.503 4.464 3.960 0.001 0.000 0.297 11 G HA3 0.503 4.464 3.960 0.001 0.000 0.297 11 G C -1.988 172.834 174.900 -0.130 0.000 1.441 11 G CA -0.430 44.620 45.100 -0.082 0.000 0.964 11 G HN 0.286 nan 8.290 nan 0.000 0.540 12 E N 0.355 120.489 120.200 -0.109 0.000 2.293 12 E HA 0.760 5.111 4.350 0.001 0.000 0.270 12 E C 0.020 176.565 176.600 -0.091 0.000 0.879 12 E CA -0.695 55.635 56.400 -0.117 0.000 0.756 12 E CB 2.157 31.794 29.700 -0.105 0.000 1.208 12 E HN 0.935 nan 8.360 nan 0.000 0.428 13 G N 0.837 109.586 108.800 -0.084 0.000 2.682 13 G HA2 0.421 4.381 3.960 0.001 0.000 0.290 13 G HA3 0.421 4.381 3.960 0.001 0.000 0.290 13 G C 0.456 175.309 174.900 -0.079 0.000 1.425 13 G CA 0.146 45.204 45.100 -0.071 0.000 0.807 13 G HN 0.833 nan 8.290 nan 0.000 0.482 14 T N -1.121 113.375 114.554 -0.097 0.000 5.951 14 T HA -0.482 3.869 4.350 0.001 0.000 0.211 14 T C 1.403 175.871 174.700 -0.386 0.000 1.678 14 T CA 2.978 64.969 62.100 -0.182 0.000 1.334 14 T CB -1.187 67.733 68.868 0.086 0.000 1.503 14 T HN 0.974 nan 8.240 nan 0.000 0.582 15 Y N 2.538 122.818 120.300 -0.034 0.000 2.527 15 Y HA 0.604 5.155 4.550 0.001 0.000 0.247 15 Y C 1.603 177.477 175.900 -0.043 0.000 1.138 15 Y CA 0.059 58.139 58.100 -0.033 0.000 1.228 15 Y CB 1.582 40.026 38.460 -0.027 0.000 1.252 15 Y HN 0.980 nan 8.280 nan 0.000 0.531 16 G N -0.735 108.092 108.800 0.046 0.000 2.512 16 G HA2 0.413 4.373 3.960 0.001 0.000 0.186 16 G HA3 0.413 4.373 3.960 0.001 0.000 0.186 16 G C -1.334 173.528 174.900 -0.063 0.000 1.189 16 G CA -0.161 44.937 45.100 -0.003 0.000 0.994 16 G HN -0.174 nan 8.290 nan 0.000 0.506 17 V N -0.961 118.879 119.914 -0.124 0.000 3.369 17 V HA 0.865 4.986 4.120 0.001 0.000 0.301 17 V C -0.262 175.629 176.094 -0.338 0.000 1.184 17 V CA -0.825 61.297 62.300 -0.298 0.000 1.013 17 V CB 1.540 33.049 31.823 -0.523 0.000 1.230 17 V HN 0.840 nan 8.190 nan 0.000 0.464 18 V N 0.170 119.792 119.914 -0.487 0.000 2.610 18 V HA 0.451 4.571 4.120 0.001 0.000 0.298 18 V C -1.734 174.181 176.094 -0.299 0.000 1.067 18 V CA -0.477 61.650 62.300 -0.289 0.000 0.894 18 V CB 1.181 32.929 31.823 -0.125 0.000 1.015 18 V HN 0.708 nan 8.190 nan 0.000 0.432 19 Y N 1.929 122.276 120.300 0.078 0.000 2.377 19 Y HA 0.504 5.055 4.550 0.001 0.000 0.339 19 Y C 0.446 176.378 175.900 0.053 0.000 1.011 19 Y CA -0.973 57.162 58.100 0.058 0.000 1.093 19 Y CB 1.631 40.121 38.460 0.051 0.000 1.201 19 Y HN 0.477 nan 8.280 nan 0.000 0.455 20 K N 2.281 122.781 120.400 0.166 0.000 2.412 20 K HA 0.611 4.932 4.320 0.001 0.000 0.281 20 K C -0.881 175.730 176.600 0.018 0.000 1.027 20 K CA 0.056 56.336 56.287 -0.011 0.000 0.989 20 K CB 0.207 32.594 32.500 -0.188 0.000 0.935 20 K HN 0.873 nan 8.250 nan 0.000 0.475 21 A N 4.543 127.366 122.820 0.005 0.000 2.515 21 A HA 0.473 4.793 4.320 0.001 0.000 0.298 21 A C -1.235 176.405 177.584 0.094 0.000 1.059 21 A CA -0.985 51.080 52.037 0.047 0.000 0.698 21 A CB 1.266 20.289 19.000 0.038 0.000 1.289 21 A HN 0.907 nan 8.150 nan 0.000 0.404 22 R N 1.757 122.328 120.500 0.119 0.000 2.637 22 R HA 0.498 4.839 4.340 0.001 0.000 0.291 22 R C -1.315 175.079 176.300 0.156 0.000 0.963 22 R CA -0.668 55.502 56.100 0.115 0.000 0.901 22 R CB 1.391 31.709 30.300 0.030 0.000 1.160 22 R HN 0.613 nan 8.270 nan 0.000 0.457 23 N N 2.944 121.698 118.700 0.089 0.000 2.420 23 N HA 0.079 4.820 4.740 0.001 0.000 0.249 23 N C 0.005 175.422 175.510 -0.154 0.000 1.033 23 N CA -0.220 52.736 53.050 -0.156 0.000 0.944 23 N CB 1.329 39.724 38.487 -0.153 0.000 1.113 23 N HN 0.698 nan 8.380 nan 0.000 0.502 24 K N 3.019 123.307 120.400 -0.188 0.000 2.209 24 K HA -0.071 4.249 4.320 0.001 0.000 0.204 24 K C 1.286 177.819 176.600 -0.112 0.000 1.048 24 K CA 1.036 57.250 56.287 -0.122 0.000 0.940 24 K CB 0.228 32.655 32.500 -0.121 0.000 0.729 24 K HN 0.520 nan 8.250 nan 0.000 0.451 25 L N 0.317 121.453 121.223 -0.145 0.000 2.127 25 L HA -0.061 4.279 4.340 0.001 0.000 0.203 25 L C 2.621 179.444 176.870 -0.080 0.000 1.080 25 L CA 1.400 56.174 54.840 -0.109 0.000 0.768 25 L CB -0.527 41.457 42.059 -0.125 0.000 0.924 25 L HN 0.277 nan 8.230 nan 0.000 0.444 26 T N -4.054 110.450 114.554 -0.083 0.000 3.022 26 T HA 0.242 4.593 4.350 0.001 0.000 0.250 26 T C 1.535 176.219 174.700 -0.026 0.000 1.060 26 T CA 0.578 62.649 62.100 -0.048 0.000 1.013 26 T CB 0.784 69.627 68.868 -0.043 0.000 0.982 26 T HN 0.445 nan 8.240 nan 0.000 0.508 27 G N 1.502 110.284 108.800 -0.029 0.000 2.245 27 G HA2 -0.329 3.631 3.960 0.001 0.000 0.264 27 G HA3 -0.329 3.631 3.960 0.001 0.000 0.264 27 G C -0.062 174.849 174.900 0.019 0.000 0.985 27 G CA 0.460 45.555 45.100 -0.008 0.000 0.625 27 G HN 0.900 nan 8.290 nan 0.000 0.536 28 E N 0.668 120.889 120.200 0.035 0.000 2.465 28 E HA 0.337 4.688 4.350 0.001 0.000 0.260 28 E C 0.442 177.102 176.600 0.100 0.000 0.980 28 E CA -0.270 56.172 56.400 0.071 0.000 0.927 28 E CB 0.519 30.271 29.700 0.088 0.000 0.934 28 E HN 0.218 nan 8.360 nan 0.000 0.459 29 V N 5.974 125.942 119.914 0.091 0.000 2.498 29 V HA 0.258 4.378 4.120 0.001 0.000 0.279 29 V C 0.345 176.526 176.094 0.146 0.000 1.048 29 V CA -0.307 62.036 62.300 0.071 0.000 0.967 29 V CB 0.761 32.578 31.823 -0.010 0.000 0.988 29 V HN 0.552 nan 8.190 nan 0.000 0.473 30 V N 2.355 122.355 119.914 0.143 0.000 3.074 30 V HA 1.021 5.142 4.120 0.001 0.000 0.314 30 V C -0.086 176.134 176.094 0.211 0.000 1.117 30 V CA -0.838 61.576 62.300 0.190 0.000 1.014 30 V CB 2.091 33.988 31.823 0.124 0.000 1.057 30 V HN 1.075 nan 8.190 nan 0.000 0.438 31 A N 3.756 126.756 122.820 0.300 0.000 2.290 31 A HA 0.819 5.140 4.320 0.001 0.000 0.310 31 A C -0.586 177.152 177.584 0.257 0.000 1.202 31 A CA -0.637 51.586 52.037 0.309 0.000 0.837 31 A CB 0.464 19.661 19.000 0.328 0.000 1.139 31 A HN 0.988 nan 8.150 nan 0.000 0.509 32 L N 2.738 124.085 121.223 0.208 0.000 2.316 32 L HA 0.377 4.718 4.340 0.001 0.000 0.280 32 L C 0.044 177.074 176.870 0.266 0.000 1.006 32 L CA -0.425 54.529 54.840 0.190 0.000 0.836 32 L CB 1.693 43.829 42.059 0.129 0.000 1.221 32 L HN 0.789 nan 8.230 nan 0.000 0.418 33 K N 4.945 125.509 120.400 0.273 0.000 2.250 33 K HA 0.164 4.484 4.320 0.001 0.000 0.280 33 K C 0.006 176.677 176.600 0.119 0.000 1.098 33 K CA -0.480 55.921 56.287 0.190 0.000 0.916 33 K CB 0.649 33.327 32.500 0.295 0.000 1.209 33 K HN 0.365 nan 8.250 nan 0.000 0.461 34 K N 5.217 125.656 120.400 0.065 0.000 2.350 34 K HA 0.110 4.430 4.320 0.001 0.000 0.279 34 K C -0.822 175.692 176.600 -0.143 0.000 1.027 34 K CA -0.058 56.101 56.287 -0.213 0.000 0.969 34 K CB 0.521 32.885 32.500 -0.227 0.000 0.954 34 K HN 0.569 nan 8.250 nan 0.000 0.474 35 I N 5.161 125.609 120.570 -0.205 0.000 2.410 35 I HA 0.254 4.425 4.170 0.001 0.000 0.286 35 I C 0.106 176.160 176.117 -0.105 0.000 1.009 35 I CA -0.811 60.434 61.300 -0.091 0.000 1.111 35 I CB 1.598 39.549 38.000 -0.082 0.000 1.262 35 I HN 0.571 nan 8.210 nan 0.000 0.443 36 R N 6.022 126.507 120.500 -0.024 0.000 2.389 36 R HA 0.377 4.717 4.340 0.001 0.000 0.295 36 R C 0.126 176.426 176.300 0.001 0.000 1.075 36 R CA -0.034 56.061 56.100 -0.009 0.000 1.005 36 R CB 1.123 31.447 30.300 0.040 0.000 0.987 36 R HN 0.634 nan 8.270 nan 0.000 0.452 37 L N 1.268 122.485 121.223 -0.011 0.000 2.814 37 L HA 0.274 4.615 4.340 0.001 0.000 0.183 37 L C -0.377 176.499 176.870 0.010 0.000 1.362 37 L CA -0.365 54.470 54.840 -0.009 0.000 1.674 37 L CB 0.195 42.247 42.059 -0.010 0.000 1.673 37 L HN 0.581 nan 8.230 nan 0.000 0.869 38 D N 0.101 120.508 120.400 0.011 0.000 8.644 38 D HA -0.087 4.553 4.640 0.001 0.000 0.260 38 D C -0.763 175.545 176.300 0.014 0.000 2.405 38 D CA 0.166 54.176 54.000 0.017 0.000 2.292 38 D CB -0.346 40.467 40.800 0.023 0.000 0.893 38 D HN 0.252 nan 8.370 nan 0.000 0.594 39 T N 1.820 116.383 114.554 0.014 0.000 2.898 39 T HA 0.318 4.669 4.350 0.001 0.000 0.301 39 T C 1.422 176.130 174.700 0.012 0.000 1.049 39 T CA 0.591 62.698 62.100 0.011 0.000 1.095 39 T CB 1.136 70.010 68.868 0.011 0.000 0.976 39 T HN 0.553 nan 8.240 nan 0.000 0.539 40 E N -1.863 118.344 120.200 0.011 0.000 4.851 40 E HA -0.222 4.129 4.350 0.001 0.000 0.191 40 E C 0.722 177.330 176.600 0.014 0.000 0.953 40 E CA 1.300 57.707 56.400 0.012 0.000 2.275 40 E CB -1.955 27.753 29.700 0.012 0.000 1.723 40 E HN 0.843 nan 8.360 nan 0.000 0.514 41 T N -0.070 114.494 114.554 0.017 0.000 2.750 41 T HA 0.125 4.475 4.350 0.001 0.000 0.351 41 T C 0.930 175.639 174.700 0.016 0.000 1.082 41 T CA -0.151 61.961 62.100 0.021 0.000 1.022 41 T CB 0.348 69.234 68.868 0.030 0.000 1.249 41 T HN -0.042 nan 8.240 nan 0.000 0.520 42 E N 0.724 120.935 120.200 0.018 0.000 2.461 42 E HA 0.215 4.566 4.350 0.001 0.000 0.196 42 E C 1.444 178.041 176.600 -0.005 0.000 1.129 42 E CA 0.755 57.161 56.400 0.010 0.000 0.902 42 E CB -1.124 28.585 29.700 0.016 0.000 0.963 42 E HN 0.916 nan 8.360 nan 0.000 0.503 43 G N 0.343 109.140 108.800 -0.005 0.000 2.527 43 G HA2 -0.341 3.620 3.960 0.001 0.000 0.268 43 G HA3 -0.341 3.620 3.960 0.001 0.000 0.268 43 G C 0.064 174.944 174.900 -0.033 0.000 1.175 43 G CA -0.090 45.002 45.100 -0.014 0.000 0.962 43 G HN 0.170 nan 8.290 nan 0.000 0.560 44 V N 3.182 123.071 119.914 -0.041 0.000 2.508 44 V HA 0.448 4.569 4.120 0.001 0.000 0.281 44 V C -1.071 174.959 176.094 -0.107 0.000 1.041 44 V CA -0.542 61.716 62.300 -0.070 0.000 1.016 44 V CB 0.732 32.528 31.823 -0.045 0.000 0.984 44 V HN 0.738 nan 8.190 nan 0.000 0.478 45 P HA 0.150 nan 4.420 nan 0.000 0.272 45 P C 0.726 177.902 177.300 -0.206 0.000 1.230 45 P CA -0.249 62.689 63.100 -0.270 0.000 0.788 45 P CB 0.798 32.086 31.700 -0.688 0.000 0.949 46 S N -1.024 114.595 115.700 -0.134 0.000 2.501 46 S HA -0.095 4.376 4.470 0.001 0.000 0.220 46 S C 1.718 176.283 174.600 -0.058 0.000 0.997 46 S CA 0.982 59.140 58.200 -0.070 0.000 0.919 46 S CB -1.595 61.590 63.200 -0.025 0.000 0.778 46 S HN 0.640 nan 8.310 nan 0.000 0.523 47 T N 1.413 115.921 114.554 -0.078 0.000 2.635 47 T HA -0.111 4.240 4.350 0.001 0.000 0.267 47 T C 2.024 176.702 174.700 -0.037 0.000 1.040 47 T CA 1.442 63.527 62.100 -0.024 0.000 1.156 47 T CB -1.162 67.728 68.868 0.037 0.000 0.863 47 T HN 0.527 nan 8.240 nan 0.000 0.430 48 A N 1.930 124.686 122.820 -0.106 0.000 1.859 48 A HA -0.010 4.311 4.320 0.001 0.000 0.217 48 A C 2.489 180.051 177.584 -0.036 0.000 1.198 48 A CA 1.935 53.928 52.037 -0.074 0.000 0.629 48 A CB -1.140 17.782 19.000 -0.130 0.000 0.830 48 A HN 0.608 nan 8.150 nan 0.000 0.446 49 I N -0.875 119.669 120.570 -0.044 0.000 2.118 49 I HA -0.348 3.822 4.170 0.001 0.000 0.241 49 I C 2.850 178.963 176.117 -0.007 0.000 1.070 49 I CA 2.023 63.310 61.300 -0.022 0.000 1.327 49 I CB -0.332 37.653 38.000 -0.025 0.000 1.034 49 I HN 0.302 nan 8.210 nan 0.000 0.405 50 R N 0.173 120.671 120.500 -0.003 0.000 2.081 50 R HA -0.201 4.139 4.340 0.001 0.000 0.235 50 R C 2.261 178.583 176.300 0.036 0.000 1.131 50 R CA 1.484 57.592 56.100 0.015 0.000 0.960 50 R CB -0.371 29.939 30.300 0.017 0.000 0.856 50 R HN 0.412 nan 8.270 nan 0.000 0.436 51 E N 0.664 120.890 120.200 0.042 0.000 2.118 51 E HA -0.210 4.140 4.350 0.001 0.000 0.195 51 E C 1.645 178.274 176.600 0.049 0.000 0.992 51 E CA 1.208 57.657 56.400 0.082 0.000 0.804 51 E CB 0.075 29.834 29.700 0.100 0.000 0.741 51 E HN 0.311 nan 8.360 nan 0.000 0.458 52 I N 0.136 120.715 120.570 0.015 0.000 2.405 52 I HA -0.207 3.963 4.170 0.001 0.000 0.236 52 I C 2.612 178.718 176.117 -0.019 0.000 1.071 52 I CA 0.878 62.170 61.300 -0.013 0.000 1.398 52 I CB -0.330 37.663 38.000 -0.012 0.000 1.162 52 I HN 0.124 nan 8.210 nan 0.000 0.432 53 S N 1.432 117.128 115.700 -0.006 0.000 2.413 53 S HA -0.216 4.254 4.470 0.001 0.000 0.237 53 S C 1.923 176.516 174.600 -0.012 0.000 1.044 53 S CA 1.369 59.564 58.200 -0.007 0.000 1.024 53 S CB -0.912 62.286 63.200 -0.004 0.000 0.829 53 S HN 0.368 nan 8.310 nan 0.000 0.475 54 L N -0.456 120.759 121.223 -0.012 0.000 2.127 54 L HA 0.122 4.462 4.340 0.001 0.000 0.203 54 L C 2.578 179.391 176.870 -0.094 0.000 1.080 54 L CA 0.557 55.389 54.840 -0.014 0.000 0.768 54 L CB -0.598 41.489 42.059 0.047 0.000 0.924 54 L HN 0.299 nan 8.230 nan 0.000 0.444 55 L N 0.562 121.687 121.223 -0.163 0.000 2.079 55 L HA -0.212 4.128 4.340 0.001 0.000 0.210 55 L C 2.420 179.204 176.870 -0.144 0.000 1.081 55 L CA 1.749 56.432 54.840 -0.260 0.000 0.752 55 L CB -0.717 41.236 42.059 -0.177 0.000 0.896 55 L HN 0.131 nan 8.230 nan 0.000 0.433 56 K N -0.839 119.514 120.400 -0.080 0.000 2.360 56 K HA -0.153 4.167 4.320 0.001 0.000 0.201 56 K C 1.278 177.871 176.600 -0.012 0.000 1.046 56 K CA 1.168 57.428 56.287 -0.045 0.000 0.945 56 K CB 0.067 32.551 32.500 -0.026 0.000 0.750 56 K HN 0.447 nan 8.250 nan 0.000 0.464 57 E N -0.209 119.994 120.200 0.006 0.000 2.562 57 E HA 0.136 4.486 4.350 0.001 0.000 0.214 57 E C -0.625 176.071 176.600 0.160 0.000 0.979 57 E CA -0.125 56.325 56.400 0.084 0.000 1.002 57 E CB 0.683 30.436 29.700 0.088 0.000 1.048 57 E HN 0.089 nan 8.360 nan 0.000 0.488 58 L N 2.501 123.754 121.223 0.049 0.000 2.297 58 L HA 0.358 4.698 4.340 0.001 0.000 0.277 58 L C -0.671 176.143 176.870 -0.094 0.000 1.040 58 L CA -0.517 54.362 54.840 0.065 0.000 0.867 58 L CB 0.578 42.582 42.059 -0.091 0.000 1.244 58 L HN -0.046 nan 8.230 nan 0.000 0.433 59 N N 2.863 121.472 118.700 -0.151 0.000 2.476 59 N HA 0.420 5.160 4.740 0.001 0.000 0.257 59 N C -1.136 174.032 175.510 -0.569 0.000 0.970 59 N CA -0.514 52.383 53.050 -0.256 0.000 0.938 59 N CB 1.717 40.139 38.487 -0.110 0.000 1.144 59 N HN 0.573 nan 8.380 nan 0.000 0.500 60 H N 0.989 119.724 119.070 -0.557 0.000 3.151 60 H HA 0.167 4.724 4.556 0.001 0.000 0.333 60 H C -2.044 173.085 175.328 -0.331 0.000 1.093 60 H CA -0.912 54.771 56.048 -0.608 0.000 1.342 60 H CB 1.902 31.097 29.762 -0.944 0.000 1.983 60 H HN 0.167 nan 8.280 nan 0.000 0.503 61 P HA -0.195 nan 4.420 nan 0.000 0.219 61 P C -0.174 177.135 177.300 0.014 0.000 1.151 61 P CA 1.723 64.785 63.100 -0.063 0.000 0.850 61 P CB 0.144 31.785 31.700 -0.098 0.000 0.784 62 N N -1.810 116.965 118.700 0.125 0.000 2.275 62 N HA 0.243 4.983 4.740 0.001 0.000 0.236 62 N C -0.104 175.352 175.510 -0.089 0.000 1.154 62 N CA -0.112 52.921 53.050 -0.028 0.000 0.866 62 N CB 0.296 38.737 38.487 -0.076 0.000 1.093 62 N HN 0.134 nan 8.380 nan 0.000 0.515 63 I N 0.818 121.346 120.570 -0.071 0.000 2.474 63 I HA 0.291 4.461 4.170 0.001 0.000 0.294 63 I C -0.061 176.036 176.117 -0.034 0.000 1.005 63 I CA -1.246 60.029 61.300 -0.041 0.000 1.113 63 I CB 2.074 40.009 38.000 -0.109 0.000 1.289 63 I HN -0.211 nan 8.210 nan 0.000 0.436 64 V N 5.258 125.183 119.914 0.017 0.000 2.763 64 V HA 0.004 4.124 4.120 0.001 0.000 0.306 64 V C 0.356 176.476 176.094 0.044 0.000 1.059 64 V CA -0.226 62.090 62.300 0.027 0.000 1.138 64 V CB 0.567 32.413 31.823 0.038 0.000 0.940 64 V HN 0.664 nan 8.190 nan 0.000 0.489 65 K N 3.898 124.339 120.400 0.069 0.000 2.253 65 K HA 0.440 4.760 4.320 0.001 0.000 0.277 65 K C -0.756 175.899 176.600 0.091 0.000 1.053 65 K CA -0.748 55.561 56.287 0.036 0.000 0.892 65 K CB 0.978 33.481 32.500 0.006 0.000 1.102 65 K HN 0.542 nan 8.250 nan 0.000 0.469 66 L N 5.674 126.889 121.223 -0.014 0.000 2.416 66 L HA 0.127 4.468 4.340 0.001 0.000 0.272 66 L C 0.210 176.997 176.870 -0.139 0.000 1.161 66 L CA 0.503 55.225 54.840 -0.196 0.000 0.845 66 L CB 0.692 42.616 42.059 -0.224 0.000 1.119 66 L HN 0.868 nan 8.230 nan 0.000 0.464 67 L N 2.026 123.148 121.223 -0.169 0.000 2.453 67 L HA 0.365 4.705 4.340 0.001 0.000 0.190 67 L C -0.099 176.721 176.870 -0.082 0.000 1.093 67 L CA 0.152 54.944 54.840 -0.080 0.000 0.834 67 L CB 0.120 42.161 42.059 -0.030 0.000 1.090 67 L HN 0.589 nan 8.230 nan 0.000 0.489 68 D N -0.876 119.450 120.400 -0.124 0.000 2.753 68 D HA 0.346 4.986 4.640 0.001 0.000 0.224 68 D C -1.492 174.698 176.300 -0.183 0.000 1.213 68 D CA -0.248 53.691 54.000 -0.103 0.000 0.833 68 D CB 3.155 43.937 40.800 -0.031 0.000 1.607 68 D HN -0.198 nan 8.370 nan 0.000 0.463 69 V N 3.489 123.284 119.914 -0.197 0.000 2.448 69 V HA 0.597 4.717 4.120 0.001 0.000 0.295 69 V C -0.801 175.028 176.094 -0.442 0.000 1.025 69 V CA -0.501 61.623 62.300 -0.292 0.000 0.859 69 V CB 1.063 32.720 31.823 -0.278 0.000 0.988 69 V HN 0.511 nan 8.190 nan 0.000 0.431 70 I N 7.782 128.172 120.570 -0.300 0.000 2.328 70 I HA 0.456 4.626 4.170 0.001 0.000 0.287 70 I C -0.224 175.791 176.117 -0.169 0.000 1.012 70 I CA -0.470 60.708 61.300 -0.203 0.000 1.195 70 I CB 0.712 38.699 38.000 -0.021 0.000 1.350 70 I HN 0.641 nan 8.210 nan 0.000 0.464 71 H N 4.568 123.679 119.070 0.069 0.000 2.705 71 H HA 0.172 4.729 4.556 0.001 0.000 0.291 71 H C 0.009 175.381 175.328 0.074 0.000 1.085 71 H CA -0.312 55.770 56.048 0.058 0.000 1.357 71 H CB 1.319 31.097 29.762 0.027 0.000 1.419 71 H HN 0.368 nan 8.280 nan 0.000 0.462 72 T N 3.178 117.839 114.554 0.179 0.000 3.466 72 T HA 0.094 4.444 4.350 0.001 0.000 0.297 72 T C 0.862 175.631 174.700 0.115 0.000 1.640 72 T CA -0.319 61.870 62.100 0.148 0.000 1.631 72 T CB -0.404 68.569 68.868 0.175 0.000 0.928 72 T HN 0.875 nan 8.240 nan 0.000 0.688 73 E N 2.180 122.438 120.200 0.096 0.000 5.224 73 E HA -0.422 3.929 4.350 0.001 0.000 0.171 73 E C 0.662 177.293 176.600 0.053 0.000 1.375 73 E CA 3.060 59.498 56.400 0.063 0.000 2.098 73 E CB -0.959 28.773 29.700 0.053 0.000 1.920 73 E HN 0.843 nan 8.360 nan 0.000 0.310 74 N N -0.417 118.319 118.700 0.060 0.000 2.397 74 N HA 0.240 4.980 4.740 0.001 0.000 0.190 74 N C -0.047 175.479 175.510 0.028 0.000 1.099 74 N CA 0.156 53.233 53.050 0.045 0.000 0.876 74 N CB 0.569 39.087 38.487 0.052 0.000 1.143 74 N HN -0.019 nan 8.380 nan 0.000 0.468 75 K N -0.502 119.918 120.400 0.032 0.000 2.495 75 K HA 0.560 4.881 4.320 0.001 0.000 0.268 75 K C -1.837 174.725 176.600 -0.064 0.000 1.008 75 K CA -0.660 55.589 56.287 -0.063 0.000 0.882 75 K CB 2.109 34.507 32.500 -0.170 0.000 1.443 75 K HN -0.154 nan 8.250 nan 0.000 0.447 76 L N 1.370 122.486 121.223 -0.179 0.000 2.362 76 L HA 0.514 4.855 4.340 0.001 0.000 0.271 76 L C -1.612 175.102 176.870 -0.260 0.000 1.002 76 L CA -0.299 54.475 54.840 -0.111 0.000 0.818 76 L CB 1.283 43.300 42.059 -0.070 0.000 1.298 76 L HN 0.526 nan 8.230 nan 0.000 0.420 77 Y N 3.900 124.157 120.300 -0.071 0.000 2.326 77 Y HA 0.488 5.038 4.550 0.001 0.000 0.331 77 Y C -0.452 175.355 175.900 -0.155 0.000 0.962 77 Y CA -0.833 57.219 58.100 -0.080 0.000 1.167 77 Y CB 1.319 39.728 38.460 -0.086 0.000 1.148 77 Y HN 0.227 nan 8.280 nan 0.000 0.463 78 L N 5.060 126.271 121.223 -0.020 0.000 2.315 78 L HA 0.333 4.673 4.340 0.001 0.000 0.283 78 L C -0.425 176.251 176.870 -0.323 0.000 1.089 78 L CA -0.783 53.918 54.840 -0.231 0.000 0.833 78 L CB 0.484 42.395 42.059 -0.246 0.000 1.170 78 L HN 0.368 nan 8.230 nan 0.000 0.442 79 V N 4.799 124.474 119.914 -0.397 0.000 2.385 79 V HA 0.310 4.430 4.120 0.001 0.000 0.269 79 V C -0.057 175.795 176.094 -0.403 0.000 1.043 79 V CA -0.101 62.010 62.300 -0.316 0.000 0.906 79 V CB 0.624 32.304 31.823 -0.239 0.000 0.995 79 V HN 0.367 nan 8.190 nan 0.000 0.467 80 F N 2.738 122.679 119.950 -0.016 0.000 2.492 80 F HA 0.435 4.962 4.527 0.001 0.000 0.327 80 F C 0.814 176.639 175.800 0.042 0.000 1.079 80 F CA -1.076 56.928 58.000 0.007 0.000 0.967 80 F CB 1.188 40.194 39.000 0.011 0.000 1.169 80 F HN 0.624 nan 8.300 nan 0.000 0.472 81 E N 1.757 122.088 120.200 0.218 0.000 2.508 81 E HA -0.093 4.257 4.350 0.001 0.000 0.266 81 E C -1.115 175.611 176.600 0.210 0.000 1.010 81 E CA -0.160 56.346 56.400 0.177 0.000 0.955 81 E CB 0.564 30.329 29.700 0.108 0.000 0.946 81 E HN 0.504 nan 8.360 nan 0.000 0.454 82 F N 3.151 123.150 119.950 0.082 0.000 2.396 82 F HA 0.382 4.909 4.527 0.001 0.000 0.343 82 F C -1.038 174.789 175.800 0.045 0.000 1.104 82 F CA -0.704 57.333 58.000 0.062 0.000 1.161 82 F CB 0.604 39.642 39.000 0.062 0.000 1.146 82 F HN 0.381 nan 8.300 nan 0.000 0.522 83 L N 6.382 127.026 121.223 -0.966 0.000 2.362 83 L HA 0.294 4.634 4.340 0.001 0.000 0.275 83 L C 0.948 177.250 176.870 -0.946 0.000 0.998 83 L CA -0.779 53.625 54.840 -0.727 0.000 0.820 83 L CB 1.502 43.353 42.059 -0.347 0.000 1.270 83 L HN 0.735 nan 8.230 nan 0.000 0.415 84 H N 2.122 120.914 119.070 -0.463 0.000 2.273 84 H HA -0.239 4.318 4.556 0.001 0.000 0.284 84 H C 0.212 175.468 175.328 -0.120 0.000 1.113 84 H CA 2.605 58.577 56.048 -0.127 0.000 1.169 84 H CB 0.296 30.047 29.762 -0.019 0.000 1.349 84 H HN 0.693 nan 8.280 nan 0.000 0.484 85 Q N -0.318 119.411 119.800 -0.120 0.000 2.647 85 Q HA 0.224 4.565 4.340 0.001 0.000 0.283 85 Q C -1.599 174.352 176.000 -0.083 0.000 0.943 85 Q CA -0.573 55.166 55.803 -0.106 0.000 0.813 85 Q CB 1.573 30.296 28.738 -0.025 0.000 1.477 85 Q HN 0.373 nan 8.270 nan 0.000 0.393 86 D N 0.684 121.040 120.400 -0.073 0.000 2.358 86 D HA 0.153 4.793 4.640 0.001 0.000 0.244 86 D C 0.723 177.017 176.300 -0.010 0.000 1.163 86 D CA -0.774 53.181 54.000 -0.075 0.000 0.945 86 D CB 0.848 41.600 40.800 -0.079 0.000 1.152 86 D HN 0.498 nan 8.370 nan 0.000 0.451 87 L N -0.181 121.023 121.223 -0.031 0.000 2.549 87 L HA -0.031 4.309 4.340 0.001 0.000 0.229 87 L C 1.640 178.593 176.870 0.137 0.000 1.158 87 L CA 1.477 56.349 54.840 0.054 0.000 0.842 87 L CB -0.611 41.436 42.059 -0.021 0.000 0.952 87 L HN 0.548 nan 8.230 nan 0.000 0.452 88 K N -0.735 119.714 120.400 0.082 0.000 2.284 88 K HA -0.059 4.261 4.320 0.001 0.000 0.198 88 K C 1.849 178.505 176.600 0.094 0.000 1.048 88 K CA 0.461 56.801 56.287 0.089 0.000 0.987 88 K CB 0.292 32.821 32.500 0.049 0.000 0.800 88 K HN 0.327 nan 8.250 nan 0.000 0.486 89 K N -0.041 120.416 120.400 0.096 0.000 2.007 89 K HA -0.089 4.231 4.320 0.001 0.000 0.206 89 K C 1.885 178.570 176.600 0.142 0.000 1.047 89 K CA 1.298 57.642 56.287 0.096 0.000 0.937 89 K CB -0.294 32.254 32.500 0.079 0.000 0.718 89 K HN 0.019 nan 8.250 nan 0.000 0.438 90 F N 1.641 121.633 119.950 0.070 0.000 2.154 90 F HA -0.235 4.292 4.527 0.001 0.000 0.301 90 F C 1.990 177.850 175.800 0.100 0.000 1.087 90 F CA 1.581 59.644 58.000 0.105 0.000 1.274 90 F CB -0.043 39.044 39.000 0.145 0.000 1.009 90 F HN -0.015 nan 8.300 nan 0.000 0.485 91 M N -0.390 119.267 119.600 0.094 0.000 2.160 91 M HA -0.163 4.317 4.480 0.001 0.000 0.264 91 M C 1.825 178.100 176.300 -0.042 0.000 1.073 91 M CA 1.532 56.832 55.300 0.001 0.000 1.142 91 M CB -0.510 32.158 32.600 0.114 0.000 1.358 91 M HN -0.027 nan 8.290 nan 0.000 0.422 92 D N 0.852 121.257 120.400 0.008 0.000 2.133 92 D HA -0.154 4.487 4.640 0.001 0.000 0.195 92 D C 1.759 178.040 176.300 -0.032 0.000 0.997 92 D CA 1.687 55.688 54.000 0.001 0.000 0.840 92 D CB -0.183 40.633 40.800 0.025 0.000 0.947 92 D HN 0.354 nan 8.370 nan 0.000 0.452 93 A N -0.041 122.747 122.820 -0.053 0.000 2.168 93 A HA -0.011 4.309 4.320 0.001 0.000 0.215 93 A C 1.604 179.111 177.584 -0.128 0.000 1.152 93 A CA 0.933 52.932 52.037 -0.065 0.000 0.716 93 A CB 0.121 19.104 19.000 -0.028 0.000 0.794 93 A HN 0.170 nan 8.150 nan 0.000 0.465 94 S N -0.784 114.793 115.700 -0.205 0.000 2.754 94 S HA 0.482 4.952 4.470 0.001 0.000 0.247 94 S C 1.343 175.869 174.600 -0.124 0.000 1.031 94 S CA 0.208 58.286 58.200 -0.203 0.000 1.014 94 S CB 0.519 63.508 63.200 -0.351 0.000 0.918 94 S HN 0.646 nan 8.310 nan 0.000 0.519 95 A N 1.555 124.324 122.820 -0.085 0.000 2.032 95 A HA -0.034 4.287 4.320 0.001 0.000 0.221 95 A C 1.678 179.229 177.584 -0.054 0.000 1.165 95 A CA 1.598 53.601 52.037 -0.056 0.000 0.645 95 A CB -0.428 18.551 19.000 -0.035 0.000 0.807 95 A HN 0.511 nan 8.150 nan 0.000 0.453 96 L N -3.153 118.035 121.223 -0.057 0.000 2.547 96 L HA 0.160 4.500 4.340 0.001 0.000 0.218 96 L C 2.276 179.109 176.870 -0.061 0.000 1.048 96 L CA 1.171 55.980 54.840 -0.052 0.000 0.859 96 L CB -1.120 40.914 42.059 -0.042 0.000 1.128 96 L HN 0.054 nan 8.230 nan 0.000 0.483 97 T N -0.025 114.483 114.554 -0.076 0.000 2.569 97 T HA 0.276 4.627 4.350 0.001 0.000 0.263 97 T C 0.983 175.637 174.700 -0.077 0.000 1.074 97 T CA 1.726 63.773 62.100 -0.087 0.000 1.176 97 T CB -0.509 68.290 68.868 -0.115 0.000 0.863 97 T HN 0.597 nan 8.240 nan 0.000 0.410 98 G N 0.166 108.915 108.800 -0.086 0.000 2.462 98 G HA2 0.104 4.064 3.960 0.001 0.000 0.685 98 G HA3 0.104 4.064 3.960 0.001 0.000 0.685 98 G C -1.540 173.325 174.900 -0.058 0.000 1.295 98 G CA -0.919 44.142 45.100 -0.065 0.000 0.941 98 G HN 0.302 nan 8.290 nan 0.000 0.554 99 I N 1.432 121.995 120.570 -0.013 0.000 2.382 99 I HA 0.366 4.537 4.170 0.001 0.000 0.286 99 I C -1.975 174.164 176.117 0.038 0.000 1.002 99 I CA -2.587 58.741 61.300 0.047 0.000 1.135 99 I CB 0.944 39.017 38.000 0.122 0.000 1.288 99 I HN 0.198 nan 8.210 nan 0.000 0.448 100 P HA -0.031 nan 4.420 nan 0.000 0.258 100 P C 1.126 178.437 177.300 0.020 0.000 1.172 100 P CA -0.101 63.009 63.100 0.016 0.000 0.762 100 P CB 0.564 32.270 31.700 0.011 0.000 0.764 101 L N 8.004 129.244 121.223 0.027 0.000 2.030 101 L HA -0.194 4.146 4.340 0.001 0.000 0.222 101 L C -0.895 175.995 176.870 0.034 0.000 1.082 101 L CA 2.675 57.547 54.840 0.054 0.000 0.785 101 L CB -2.005 40.086 42.059 0.053 0.000 0.895 101 L HN 0.415 nan 8.230 nan 0.000 0.439 102 P HA -0.098 nan 4.420 nan 0.000 0.230 102 P C 1.646 178.906 177.300 -0.066 0.000 1.158 102 P CA 0.757 63.827 63.100 -0.051 0.000 0.769 102 P CB 0.045 31.713 31.700 -0.053 0.000 0.807 103 L N -0.692 120.481 121.223 -0.083 0.000 2.084 103 L HA 0.025 4.365 4.340 0.001 0.000 0.202 103 L C 2.152 178.905 176.870 -0.194 0.000 1.074 103 L CA 1.301 56.002 54.840 -0.232 0.000 0.757 103 L CB -1.186 40.707 42.059 -0.276 0.000 0.918 103 L HN -0.188 nan 8.230 nan 0.000 0.444 104 I N 0.057 120.625 120.570 -0.003 0.000 2.094 104 I HA -0.472 3.698 4.170 0.001 0.000 0.236 104 I C 2.512 178.767 176.117 0.231 0.000 1.016 104 I CA 2.269 63.684 61.300 0.193 0.000 1.294 104 I CB -0.764 37.403 38.000 0.280 0.000 1.006 104 I HN 0.299 nan 8.210 nan 0.000 0.397 105 K N 0.504 120.997 120.400 0.155 0.000 2.173 105 K HA -0.264 4.056 4.320 0.001 0.000 0.207 105 K C 2.259 178.969 176.600 0.184 0.000 1.046 105 K CA 2.098 58.402 56.287 0.028 0.000 0.929 105 K CB -0.110 32.217 32.500 -0.288 0.000 0.720 105 K HN 0.346 nan 8.250 nan 0.000 0.453 106 S N -0.932 114.841 115.700 0.122 0.000 2.371 106 S HA -0.072 4.399 4.470 0.001 0.000 0.219 106 S C 1.757 176.536 174.600 0.297 0.000 1.040 106 S CA 0.199 58.495 58.200 0.160 0.000 0.958 106 S CB -0.440 62.789 63.200 0.049 0.000 0.860 106 S HN 0.380 nan 8.310 nan 0.000 0.487 107 Y N 1.655 122.010 120.300 0.092 0.000 2.096 107 Y HA -0.165 4.385 4.550 0.001 0.000 0.278 107 Y C 2.400 178.347 175.900 0.079 0.000 1.192 107 Y CA 1.236 59.370 58.100 0.057 0.000 1.143 107 Y CB -1.270 37.218 38.460 0.046 0.000 0.963 107 Y HN 0.330 nan 8.280 nan 0.000 0.505 108 L N -1.287 120.128 121.223 0.321 0.000 2.056 108 L HA -0.183 4.158 4.340 0.001 0.000 0.207 108 L C 2.286 179.266 176.870 0.182 0.000 1.078 108 L CA 1.203 56.184 54.840 0.235 0.000 0.749 108 L CB -0.924 41.265 42.059 0.216 0.000 0.901 108 L HN 0.070 nan 8.230 nan 0.000 0.433 109 F N 0.519 120.448 119.950 -0.034 0.000 2.045 109 F HA -0.379 4.148 4.527 0.001 0.000 0.297 109 F C 2.527 178.175 175.800 -0.254 0.000 1.114 109 F CA 2.327 60.011 58.000 -0.526 0.000 1.207 109 F CB -0.709 38.023 39.000 -0.446 0.000 0.964 109 F HN 0.248 nan 8.300 nan 0.000 0.486 110 Q N 0.053 119.841 119.800 -0.020 0.000 1.975 110 Q HA -0.249 4.091 4.340 0.001 0.000 0.205 110 Q C 2.451 178.349 176.000 -0.171 0.000 0.990 110 Q CA 2.180 57.922 55.803 -0.101 0.000 0.845 110 Q CB -0.849 27.895 28.738 0.009 0.000 0.913 110 Q HN 0.462 nan 8.270 nan 0.000 0.420 111 L N 0.444 121.597 121.223 -0.117 0.000 2.040 111 L HA -0.310 4.030 4.340 0.001 0.000 0.228 111 L C 2.495 179.258 176.870 -0.179 0.000 1.092 111 L CA 1.499 56.254 54.840 -0.141 0.000 0.805 111 L CB -0.588 41.422 42.059 -0.083 0.000 0.905 111 L HN 0.291 nan 8.230 nan 0.000 0.443 112 L N -1.360 119.758 121.223 -0.176 0.000 2.217 112 L HA -0.186 4.154 4.340 0.001 0.000 0.211 112 L C 2.684 179.402 176.870 -0.254 0.000 1.107 112 L CA 0.805 55.536 54.840 -0.181 0.000 0.783 112 L CB -0.349 41.624 42.059 -0.144 0.000 0.919 112 L HN 0.368 nan 8.230 nan 0.000 0.442 113 Q N -0.425 119.166 119.800 -0.347 0.000 2.079 113 Q HA -0.146 4.195 4.340 0.001 0.000 0.200 113 Q C 2.294 178.041 176.000 -0.423 0.000 0.974 113 Q CA 1.516 57.114 55.803 -0.342 0.000 0.840 113 Q CB -0.322 28.208 28.738 -0.345 0.000 0.898 113 Q HN 0.612 nan 8.270 nan 0.000 0.430 114 G N 1.081 109.614 108.800 -0.445 0.000 2.421 114 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 114 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 114 G C 1.397 176.118 174.900 -0.298 0.000 1.171 114 G CA 0.539 45.340 45.100 -0.499 0.000 0.775 114 G HN 0.229 nan 8.290 nan 0.000 0.543 115 L N 1.240 122.307 121.223 -0.259 0.000 2.056 115 L HA 0.185 4.525 4.340 0.001 0.000 0.207 115 L C 3.081 179.750 176.870 -0.335 0.000 1.078 115 L CA 2.052 56.704 54.840 -0.312 0.000 0.749 115 L CB -0.532 41.337 42.059 -0.316 0.000 0.901 115 L HN 0.228 nan 8.230 nan 0.000 0.433 116 A N -1.299 121.411 122.820 -0.184 0.000 1.972 116 A HA -0.246 4.074 4.320 0.001 0.000 0.219 116 A C 2.230 179.831 177.584 0.027 0.000 1.169 116 A CA 1.750 53.763 52.037 -0.040 0.000 0.635 116 A CB -1.046 17.947 19.000 -0.013 0.000 0.810 116 A HN 0.530 nan 8.150 nan 0.000 0.446 117 F N -0.071 119.775 119.950 -0.174 0.000 2.084 117 F HA -0.200 4.327 4.527 0.001 0.000 0.296 117 F C 2.578 178.313 175.800 -0.108 0.000 1.111 117 F CA 1.564 59.469 58.000 -0.159 0.000 1.224 117 F CB -0.600 38.229 39.000 -0.286 0.000 0.991 117 F HN 0.307 nan 8.300 nan 0.000 0.471 118 C N 0.581 119.961 119.300 0.135 0.000 2.336 118 C HA -0.329 4.131 4.460 0.001 0.000 0.278 118 C C 2.788 177.919 174.990 0.234 0.000 1.172 118 C CA 1.781 60.905 59.018 0.176 0.000 1.779 118 C CB -1.587 26.243 27.740 0.151 0.000 1.986 118 C HN 0.546 nan 8.230 nan 0.000 0.430 119 H N 0.083 119.283 119.070 0.218 0.000 2.321 119 H HA -0.123 4.434 4.556 0.001 0.000 0.295 119 H C 2.497 177.964 175.328 0.231 0.000 1.102 119 H CA 2.037 58.264 56.048 0.299 0.000 1.266 119 H CB -1.068 28.831 29.762 0.229 0.000 1.363 119 H HN 0.411 nan 8.280 nan 0.000 0.492 120 S N -0.127 115.724 115.700 0.251 0.000 2.474 120 S HA -0.105 4.365 4.470 0.001 0.000 0.235 120 S C 0.750 175.389 174.600 0.065 0.000 0.997 120 S CA 0.622 58.907 58.200 0.141 0.000 0.949 120 S CB -0.122 63.127 63.200 0.082 0.000 0.766 120 S HN 0.510 nan 8.310 nan 0.000 0.517 121 H N 0.746 119.720 119.070 -0.160 0.000 2.524 121 H HA 0.267 4.824 4.556 0.001 0.000 0.299 121 H C 0.540 175.757 175.328 -0.186 0.000 1.074 121 H CA -0.191 55.736 56.048 -0.202 0.000 1.115 121 H CB -0.187 29.422 29.762 -0.254 0.000 1.522 121 H HN 0.250 nan 8.280 nan 0.000 0.543 122 R N -1.531 118.853 120.500 -0.194 0.000 3.484 122 R HA -0.155 4.186 4.340 0.001 0.000 0.260 122 R C -1.561 174.335 176.300 -0.675 0.000 1.053 122 R CA 0.550 56.127 56.100 -0.871 0.000 0.703 122 R CB -3.214 26.580 30.300 -0.843 0.000 1.089 122 R HN 0.106 nan 8.270 nan 0.000 0.459 123 V N 1.294 121.189 119.914 -0.031 0.000 2.448 123 V HA 0.481 4.602 4.120 0.001 0.000 0.295 123 V C 0.573 176.955 176.094 0.480 0.000 1.025 123 V CA -0.845 61.573 62.300 0.197 0.000 0.859 123 V CB 1.713 33.688 31.823 0.253 0.000 0.988 123 V HN 0.310 nan 8.190 nan 0.000 0.431 124 L N 3.995 125.488 121.223 0.450 0.000 2.325 124 L HA 0.481 4.822 4.340 0.001 0.000 0.279 124 L C 1.299 178.295 176.870 0.210 0.000 1.054 124 L CA -0.542 54.541 54.840 0.405 0.000 0.804 124 L CB 1.164 43.421 42.059 0.330 0.000 1.200 124 L HN 0.726 nan 8.230 nan 0.000 0.436 125 H N 3.654 122.765 119.070 0.068 0.000 2.370 125 H HA 0.105 4.661 4.556 0.001 0.000 0.304 125 H C 0.683 175.932 175.328 -0.133 0.000 1.055 125 H CA 0.909 56.834 56.048 -0.206 0.000 1.373 125 H CB 0.604 30.129 29.762 -0.395 0.000 1.423 125 H HN 0.584 nan 8.280 nan 0.000 0.533 126 R N 0.208 120.773 120.500 0.109 0.000 3.953 126 R HA -0.179 4.161 4.340 0.001 0.000 0.340 126 R C -0.818 175.512 176.300 0.050 0.000 1.195 126 R CA 1.073 57.209 56.100 0.060 0.000 0.929 126 R CB -1.571 28.750 30.300 0.036 0.000 1.402 126 R HN 0.358 nan 8.270 nan 0.000 0.540 127 D N 0.183 120.702 120.400 0.198 0.000 3.602 127 D HA 0.202 4.843 4.640 0.001 0.000 0.275 127 D C -0.745 175.617 176.300 0.103 0.000 1.348 127 D CA -0.164 53.905 54.000 0.116 0.000 0.768 127 D CB 0.217 41.028 40.800 0.018 0.000 1.373 127 D HN 0.096 nan 8.370 nan 0.000 0.683 128 L N 1.941 123.143 121.223 -0.034 0.000 2.292 128 L HA 0.547 4.887 4.340 0.001 0.000 0.284 128 L C 0.437 177.107 176.870 -0.333 0.000 1.065 128 L CA -0.131 54.552 54.840 -0.262 0.000 0.806 128 L CB 0.945 42.846 42.059 -0.262 0.000 1.175 128 L HN 0.152 nan 8.230 nan 0.000 0.431 129 K N 1.775 121.915 120.400 -0.433 0.000 2.711 129 K HA 0.374 4.694 4.320 0.001 0.000 0.294 129 K C -2.836 173.530 176.600 -0.391 0.000 1.037 129 K CA -1.352 54.505 56.287 -0.717 0.000 0.858 129 K CB 0.937 32.973 32.500 -0.773 0.000 1.521 129 K HN -0.077 nan 8.250 nan 0.000 0.386 130 P HA -0.132 nan 4.420 nan 0.000 0.217 130 P C 0.739 177.971 177.300 -0.114 0.000 1.150 130 P CA 1.252 64.278 63.100 -0.123 0.000 0.832 130 P CB 0.141 31.838 31.700 -0.005 0.000 0.787 131 Q N -1.158 118.571 119.800 -0.119 0.000 2.439 131 Q HA -0.075 4.266 4.340 0.001 0.000 0.211 131 Q C 1.341 177.271 176.000 -0.117 0.000 0.978 131 Q CA 1.035 56.779 55.803 -0.098 0.000 0.897 131 Q CB -0.779 27.903 28.738 -0.093 0.000 0.956 131 Q HN 0.237 nan 8.270 nan 0.000 0.483 132 N N -0.992 117.620 118.700 -0.146 0.000 2.184 132 N HA 0.168 4.909 4.740 0.001 0.000 0.206 132 N C -0.865 174.541 175.510 -0.174 0.000 1.151 132 N CA 0.111 53.075 53.050 -0.144 0.000 0.878 132 N CB 0.813 39.219 38.487 -0.136 0.000 1.014 132 N HN 0.171 nan 8.380 nan 0.000 0.512 133 L N 1.595 122.708 121.223 -0.183 0.000 2.305 133 L HA 0.492 4.833 4.340 0.001 0.000 0.284 133 L C -0.466 176.287 176.870 -0.194 0.000 1.013 133 L CA -0.507 54.213 54.840 -0.202 0.000 0.819 133 L CB 1.686 43.614 42.059 -0.218 0.000 1.227 133 L HN -0.258 nan 8.230 nan 0.000 0.417 134 L N 5.000 126.103 121.223 -0.201 0.000 2.325 134 L HA 0.672 5.012 4.340 0.001 0.000 0.278 134 L C -0.088 176.642 176.870 -0.235 0.000 1.023 134 L CA -0.711 54.005 54.840 -0.207 0.000 0.811 134 L CB 1.673 43.602 42.059 -0.218 0.000 1.249 134 L HN 0.566 nan 8.230 nan 0.000 0.431 135 I N -0.125 120.314 120.570 -0.220 0.000 3.067 135 I HA 0.691 4.862 4.170 0.001 0.000 0.312 135 I C -1.066 174.979 176.117 -0.119 0.000 1.073 135 I CA -0.743 60.421 61.300 -0.226 0.000 1.016 135 I CB 2.290 40.111 38.000 -0.299 0.000 1.227 135 I HN 0.657 nan 8.210 nan 0.000 0.456 136 N N 0.270 118.913 118.700 -0.094 0.000 2.262 136 N HA 0.241 4.982 4.740 0.001 0.000 0.295 136 N C 0.591 176.049 175.510 -0.088 0.000 1.161 136 N CA -0.081 52.935 53.050 -0.057 0.000 0.767 136 N CB 1.290 39.752 38.487 -0.042 0.000 1.499 136 N HN 0.896 nan 8.380 nan 0.000 0.476 137 T N -1.205 113.253 114.554 -0.159 0.000 2.840 137 T HA -0.361 3.989 4.350 0.001 0.000 0.255 137 T C 0.676 175.323 174.700 -0.089 0.000 1.037 137 T CA 2.101 64.095 62.100 -0.178 0.000 1.162 137 T CB -0.690 68.088 68.868 -0.149 0.000 0.833 137 T HN 0.746 nan 8.240 nan 0.000 0.486 138 E N 0.983 121.152 120.200 -0.051 0.000 2.474 138 E HA 0.388 4.739 4.350 0.001 0.000 0.195 138 E C 1.356 177.952 176.600 -0.007 0.000 1.039 138 E CA 0.140 56.525 56.400 -0.026 0.000 0.881 138 E CB 0.235 29.925 29.700 -0.016 0.000 0.970 138 E HN 0.789 nan 8.360 nan 0.000 0.486 139 G N 1.563 110.366 108.800 0.005 0.000 2.142 139 G HA2 -0.229 3.731 3.960 0.001 0.000 0.225 139 G HA3 -0.229 3.731 3.960 0.001 0.000 0.225 139 G C 0.169 175.133 174.900 0.107 0.000 1.015 139 G CA 0.096 45.238 45.100 0.070 0.000 0.716 139 G HN 0.440 nan 8.290 nan 0.000 0.508 140 A N -0.676 122.164 122.820 0.033 0.000 2.269 140 A HA 0.958 5.278 4.320 0.001 0.000 0.327 140 A C 0.001 177.526 177.584 -0.098 0.000 1.112 140 A CA -0.338 51.697 52.037 -0.003 0.000 0.865 140 A CB 1.485 20.470 19.000 -0.026 0.000 1.227 140 A HN 1.430 nan 8.150 nan 0.000 0.498 141 I N -0.390 120.087 120.570 -0.155 0.000 2.722 141 I HA 0.405 4.575 4.170 0.001 0.000 0.292 141 I C -1.580 174.419 176.117 -0.196 0.000 1.267 141 I CA -0.561 60.561 61.300 -0.298 0.000 1.036 141 I CB 1.917 39.567 38.000 -0.584 0.000 1.281 141 I HN 0.710 nan 8.210 nan 0.000 0.423 142 K N 8.280 128.567 120.400 -0.189 0.000 2.541 142 K HA 0.476 4.796 4.320 0.001 0.000 0.250 142 K C -0.974 175.552 176.600 -0.124 0.000 0.950 142 K CA -0.881 55.327 56.287 -0.131 0.000 0.805 142 K CB 2.460 34.907 32.500 -0.088 0.000 1.166 142 K HN 0.533 nan 8.250 nan 0.000 0.430 143 L N 1.898 123.052 121.223 -0.115 0.000 2.685 143 L HA -0.131 4.210 4.340 0.001 0.000 0.305 143 L C 0.564 177.467 176.870 0.054 0.000 1.258 143 L CA 0.718 55.495 54.840 -0.105 0.000 0.876 143 L CB -0.265 41.779 42.059 -0.026 0.000 1.124 143 L HN 0.973 nan 8.230 nan 0.000 0.507 144 A N 1.741 124.576 122.820 0.025 0.000 3.136 144 A HA 0.394 4.715 4.320 0.001 0.000 0.299 144 A C -0.593 177.133 177.584 0.237 0.000 1.197 144 A CA -0.378 51.757 52.037 0.164 0.000 0.640 144 A CB 0.359 19.339 19.000 -0.033 0.000 1.440 144 A HN 0.685 nan 8.150 nan 0.000 0.614 145 D N -0.820 119.648 120.400 0.114 0.000 3.651 145 D HA -0.166 4.474 4.640 0.001 0.000 0.191 145 D C -0.419 175.921 176.300 0.067 0.000 1.196 145 D CA 0.713 54.766 54.000 0.087 0.000 0.897 145 D CB -0.719 40.078 40.800 -0.005 0.000 0.872 145 D HN 0.407 nan 8.370 nan 0.000 0.441 146 F N 1.159 121.083 119.950 -0.044 0.000 2.692 146 F HA 0.236 4.763 4.527 0.001 0.000 0.303 146 F C 2.326 178.040 175.800 -0.143 0.000 1.114 146 F CA 0.301 58.193 58.000 -0.181 0.000 1.361 146 F CB 0.155 39.129 39.000 -0.042 0.000 1.063 146 F HN 0.442 nan 8.300 nan 0.000 0.550 147 G N 0.575 109.392 108.800 0.029 0.000 2.740 147 G HA2 -0.310 3.650 3.960 0.001 0.000 0.224 147 G HA3 -0.310 3.650 3.960 0.001 0.000 0.224 147 G C 1.418 176.312 174.900 -0.010 0.000 1.156 147 G CA 1.206 46.320 45.100 0.022 0.000 0.766 147 G HN 0.239 nan 8.290 nan 0.000 0.623 148 L N 0.863 122.028 121.223 -0.097 0.000 2.667 148 L HA 0.539 4.879 4.340 0.001 0.000 0.232 148 L C 1.720 178.531 176.870 -0.098 0.000 1.138 148 L CA -0.623 54.170 54.840 -0.078 0.000 0.921 148 L CB -0.770 41.242 42.059 -0.079 0.000 1.180 148 L HN 0.344 nan 8.230 nan 0.000 0.487 149 A N 1.190 123.930 122.820 -0.134 0.000 2.466 149 A HA 0.438 4.758 4.320 0.001 0.000 0.238 149 A C 0.650 178.248 177.584 0.023 0.000 1.074 149 A CA 0.064 52.073 52.037 -0.047 0.000 0.774 149 A CB 0.341 19.420 19.000 0.131 0.000 1.015 149 A HN 0.425 nan 8.150 nan 0.000 0.498 150 R N 0.469 120.991 120.500 0.037 0.000 2.710 150 R HA 0.608 4.948 4.340 0.001 0.000 0.270 150 R C -1.115 175.173 176.300 -0.020 0.000 1.021 150 R CA -0.223 55.864 56.100 -0.022 0.000 0.889 150 R CB 1.301 31.530 30.300 -0.119 0.000 1.243 150 R HN 1.081 nan 8.270 nan 0.000 0.464 151 A N 3.514 126.287 122.820 -0.077 0.000 2.302 151 A HA 0.458 4.778 4.320 0.001 0.000 0.295 151 A C -0.268 177.229 177.584 -0.146 0.000 1.235 151 A CA -0.680 51.282 52.037 -0.125 0.000 0.876 151 A CB -0.290 18.643 19.000 -0.112 0.000 1.133 151 A HN 0.524 nan 8.150 nan 0.000 0.533 152 F N 2.084 121.979 119.950 -0.093 0.000 2.375 152 F HA 0.844 5.372 4.527 0.001 0.000 0.317 152 F C 0.615 176.448 175.800 0.055 0.000 1.124 152 F CA -0.711 57.264 58.000 -0.042 0.000 1.050 152 F CB 0.421 39.451 39.000 0.050 0.000 1.314 152 F HN 0.603 nan 8.300 nan 0.000 0.511 153 G N -0.641 108.430 108.800 0.452 0.000 2.788 153 G HA2 0.620 4.581 3.960 0.001 0.000 0.293 153 G HA3 0.620 4.581 3.960 0.001 0.000 0.293 153 G C -2.049 173.031 174.900 0.299 0.000 1.305 153 G CA -1.096 44.153 45.100 0.248 0.000 1.005 153 G HN 0.699 nan 8.290 nan 0.000 0.496 154 V N 1.901 121.906 119.914 0.151 0.000 2.447 154 V HA 0.387 4.507 4.120 0.001 0.000 0.292 154 V C -1.681 174.432 176.094 0.032 0.000 1.021 154 V CA -0.905 61.455 62.300 0.100 0.000 0.850 154 V CB 0.926 32.815 31.823 0.110 0.000 1.005 154 V HN 0.781 nan 8.190 nan 0.000 0.426 155 P HA 0.517 nan 4.420 nan 0.000 0.297 155 P C -0.313 176.930 177.300 -0.096 0.000 1.303 155 P CA -0.424 62.644 63.100 -0.054 0.000 0.753 155 P CB 0.471 32.113 31.700 -0.097 0.000 1.281 156 V N -2.194 117.584 119.914 -0.227 0.000 2.997 156 V HA 0.501 4.621 4.120 0.001 0.000 0.311 156 V C 0.253 176.002 176.094 -0.575 0.000 1.066 156 V CA -0.748 61.388 62.300 -0.274 0.000 1.039 156 V CB 1.271 32.948 31.823 -0.244 0.000 1.081 156 V HN 0.409 nan 8.190 nan 0.000 0.467 157 R N 0.948 121.046 120.500 -0.669 0.000 2.700 157 R HA 0.472 4.813 4.340 0.001 0.000 0.253 157 R C -0.337 175.384 176.300 -0.966 0.000 1.091 157 R CA -0.547 55.142 56.100 -0.684 0.000 1.104 157 R CB 1.729 31.809 30.300 -0.367 0.000 1.202 157 R HN 0.927 nan 8.270 nan 0.000 0.532 158 T N 2.286 116.580 114.554 -0.433 0.000 2.834 158 T HA 0.201 4.551 4.350 0.001 0.000 0.298 158 T C -0.688 173.758 174.700 -0.422 0.000 0.966 158 T CA 0.417 62.358 62.100 -0.266 0.000 1.141 158 T CB -0.028 68.851 68.868 0.019 0.000 0.905 158 T HN 0.210 nan 8.240 nan 0.000 0.535 162 E N 2.151 122.361 120.200 0.017 0.000 2.323 162 E HA 0.350 4.700 4.350 0.001 0.000 0.313 162 E C -0.697 175.842 176.600 -0.102 0.000 1.236 162 E CA 0.185 56.552 56.400 -0.056 0.000 1.333 162 E CB 0.189 29.935 29.700 0.078 0.000 1.138 162 E HN 0.190 nan 8.360 nan 0.000 0.492 163 V N 0.709 120.495 119.914 -0.212 0.000 2.888 163 V HA 0.395 4.515 4.120 0.001 0.000 0.309 163 V C -0.879 175.139 176.094 -0.127 0.000 1.114 163 V CA -0.981 61.246 62.300 -0.121 0.000 0.940 163 V CB 2.213 34.006 31.823 -0.050 0.000 1.021 163 V HN 0.210 nan 8.190 nan 0.000 0.426 164 V N 2.921 122.800 119.914 -0.059 0.000 3.501 164 V HA -0.168 3.952 4.120 0.001 0.000 0.501 164 V C 0.298 176.405 176.094 0.023 0.000 0.682 164 V CA 0.624 62.921 62.300 -0.005 0.000 2.051 164 V CB -1.089 30.737 31.823 0.004 0.000 2.483 164 V HN 1.088 nan 8.190 nan 0.000 0.508 165 T N 5.712 120.307 114.554 0.068 0.000 2.933 165 T HA 0.131 4.481 4.350 0.001 0.000 0.306 165 T C 1.039 175.822 174.700 0.137 0.000 1.045 165 T CA 0.472 62.620 62.100 0.080 0.000 1.143 165 T CB 0.504 69.434 68.868 0.105 0.000 1.003 165 T HN 0.791 nan 8.240 nan 0.000 0.540 166 L N 4.151 125.413 121.223 0.066 0.000 2.030 166 L HA -0.155 4.185 4.340 0.001 0.000 0.222 166 L C 1.900 178.917 176.870 0.246 0.000 1.082 166 L CA 2.051 56.961 54.840 0.116 0.000 0.785 166 L CB -1.145 40.981 42.059 0.113 0.000 0.895 166 L HN 0.805 nan 8.230 nan 0.000 0.439 167 W N -0.878 120.417 121.300 -0.007 0.000 2.350 167 W HA -0.208 4.452 4.660 0.000 0.000 0.289 167 W C 2.421 178.746 176.519 -0.323 0.000 1.215 167 W CA 1.198 58.408 57.345 -0.225 0.000 1.236 167 W CB -1.271 27.914 29.460 -0.458 0.000 1.130 167 W HN 0.337 nan 8.180 nan 0.000 0.541 168 Y N -1.069 119.442 120.300 0.352 0.000 2.458 168 Y HA 0.253 4.803 4.550 0.001 0.000 0.256 168 Y C 1.248 177.299 175.900 0.253 0.000 1.159 168 Y CA -0.536 57.764 58.100 0.332 0.000 1.261 168 Y CB -0.440 38.162 38.460 0.238 0.000 1.119 168 Y HN -0.346 nan 8.280 nan 0.000 0.524 169 R N 2.288 122.900 120.500 0.187 0.000 2.404 169 R HA 0.401 4.741 4.340 0.001 0.000 0.315 169 R C 0.207 176.312 176.300 -0.326 0.000 1.032 169 R CA -0.086 55.992 56.100 -0.036 0.000 0.992 169 R CB 0.193 30.462 30.300 -0.052 0.000 0.959 169 R HN 0.252 nan 8.270 nan 0.000 0.428 170 A N 6.201 128.723 122.820 -0.496 0.000 2.346 170 A HA 0.281 4.602 4.320 0.001 0.000 0.252 170 A C -1.814 175.337 177.584 -0.723 0.000 1.089 170 A CA -1.348 50.034 52.037 -1.091 0.000 0.797 170 A CB 0.207 18.910 19.000 -0.495 0.000 1.047 170 A HN 0.673 nan 8.150 nan 0.000 0.494 171 P HA -0.084 nan 4.420 nan 0.000 0.216 171 P C 1.269 178.606 177.300 0.062 0.000 1.156 171 P CA 1.167 64.116 63.100 -0.251 0.000 0.855 171 P CB -0.054 31.619 31.700 -0.044 0.000 0.786 172 E N 0.575 120.859 120.200 0.140 0.000 2.253 172 E HA -0.212 4.138 4.350 0.001 0.000 0.202 172 E C 1.788 178.509 176.600 0.203 0.000 1.014 172 E CA 1.399 57.990 56.400 0.319 0.000 0.823 172 E CB -1.315 28.572 29.700 0.312 0.000 0.736 172 E HN 0.307 nan 8.360 nan 0.000 0.478 173 I N 0.433 121.032 120.570 0.048 0.000 2.385 173 I HA -0.141 4.029 4.170 0.001 0.000 0.244 173 I C 2.696 178.862 176.117 0.082 0.000 1.089 173 I CA 0.241 61.560 61.300 0.032 0.000 1.410 173 I CB -0.136 37.758 38.000 -0.176 0.000 1.117 173 I HN 0.002 nan 8.210 nan 0.000 0.429 174 L N 0.532 121.755 121.223 -0.000 0.000 1.963 174 L HA -0.277 4.064 4.340 0.001 0.000 0.220 174 L C 2.012 178.949 176.870 0.111 0.000 1.076 174 L CA 1.665 56.518 54.840 0.022 0.000 0.772 174 L CB -0.683 41.328 42.059 -0.080 0.000 0.892 174 L HN 0.261 nan 8.230 nan 0.000 0.435 175 L N 0.585 121.899 121.223 0.152 0.000 2.962 175 L HA -0.021 4.319 4.340 0.001 0.000 0.263 175 L C 1.099 178.081 176.870 0.186 0.000 1.152 175 L CA 0.469 55.434 54.840 0.209 0.000 0.954 175 L CB -1.207 41.017 42.059 0.275 0.000 1.213 175 L HN 0.608 nan 8.230 nan 0.000 0.422 176 G N -0.788 108.123 108.800 0.186 0.000 2.198 176 G HA2 -0.305 3.656 3.960 0.001 0.000 0.257 176 G HA3 -0.305 3.656 3.960 0.001 0.000 0.257 176 G C 0.288 175.276 174.900 0.146 0.000 1.042 176 G CA 0.068 45.257 45.100 0.148 0.000 0.791 176 G HN 0.433 nan 8.290 nan 0.000 0.502 177 C N -0.128 119.303 119.300 0.218 0.000 2.656 177 C HA 0.587 5.047 4.460 0.001 0.000 0.391 177 C C 2.268 177.359 174.990 0.169 0.000 1.300 177 C CA 0.616 59.747 59.018 0.188 0.000 2.302 177 C CB 0.629 28.524 27.740 0.259 0.000 2.655 177 C HN 0.777 nan 8.230 nan 0.000 0.656 178 K N 1.851 122.281 120.400 0.050 0.000 2.166 178 K HA 0.075 4.396 4.320 0.001 0.000 0.201 178 K C -0.332 176.339 176.600 0.119 0.000 1.052 178 K CA 0.832 57.117 56.287 -0.003 0.000 0.969 178 K CB -0.154 32.228 32.500 -0.197 0.000 0.761 178 K HN 0.614 nan 8.250 nan 0.000 0.459 179 Y N 0.967 121.269 120.300 0.004 0.000 2.387 179 Y HA 0.345 4.896 4.550 0.001 0.000 0.336 179 Y C -0.349 175.581 175.900 0.050 0.000 1.067 179 Y CA -2.193 55.857 58.100 -0.083 0.000 1.114 179 Y CB 1.080 39.509 38.460 -0.052 0.000 1.208 179 Y HN 0.138 nan 8.280 nan 0.000 0.458 180 Y N -1.452 118.944 120.300 0.160 0.000 2.689 180 Y HA 0.822 5.372 4.550 0.001 0.000 0.333 180 Y C -0.565 175.369 175.900 0.057 0.000 1.190 180 Y CA -1.234 56.938 58.100 0.120 0.000 1.063 180 Y CB 1.380 39.916 38.460 0.128 0.000 1.294 180 Y HN 0.450 nan 8.280 nan 0.000 0.466 181 S N -1.111 114.785 115.700 0.326 0.000 4.185 181 S HA 0.267 4.738 4.470 0.001 0.000 0.278 181 S C 0.965 175.552 174.600 -0.023 0.000 1.080 181 S CA 0.113 58.348 58.200 0.059 0.000 1.356 181 S CB 0.287 63.382 63.200 -0.176 0.000 1.483 181 S HN 1.018 nan 8.310 nan 0.000 0.715 182 T N 1.481 115.860 114.554 -0.292 0.000 2.759 182 T HA -0.017 4.333 4.350 0.001 0.000 0.269 182 T C 1.890 176.529 174.700 -0.103 0.000 1.042 182 T CA 1.686 63.511 62.100 -0.458 0.000 1.140 182 T CB -1.168 67.253 68.868 -0.744 0.000 0.864 182 T HN 0.728 nan 8.240 nan 0.000 0.455 183 A N 2.176 124.981 122.820 -0.025 0.000 1.940 183 A HA -0.125 4.196 4.320 0.001 0.000 0.221 183 A C 2.749 180.420 177.584 0.144 0.000 1.190 183 A CA 2.506 54.591 52.037 0.080 0.000 0.647 183 A CB -1.453 17.597 19.000 0.084 0.000 0.821 183 A HN 0.953 nan 8.150 nan 0.000 0.457 184 V N -2.487 117.492 119.914 0.108 0.000 2.720 184 V HA -0.175 3.946 4.120 0.001 0.000 0.256 184 V C 1.614 177.809 176.094 0.168 0.000 1.082 184 V CA 2.533 64.891 62.300 0.098 0.000 1.101 184 V CB -0.704 31.075 31.823 -0.073 0.000 0.693 184 V HN 0.398 nan 8.190 nan 0.000 0.479 185 D N 0.333 120.850 120.400 0.195 0.000 2.234 185 D HA 0.070 4.711 4.640 0.001 0.000 0.205 185 D C 1.882 178.306 176.300 0.207 0.000 0.962 185 D CA 0.997 55.134 54.000 0.228 0.000 0.855 185 D CB 0.139 41.171 40.800 0.385 0.000 0.951 185 D HN 0.456 nan 8.370 nan 0.000 0.500 186 I N -0.292 120.412 120.570 0.224 0.000 3.603 186 I HA -0.071 4.100 4.170 0.001 0.000 0.297 186 I C 1.999 178.232 176.117 0.193 0.000 1.269 186 I CA 0.115 61.523 61.300 0.180 0.000 1.361 186 I CB -0.555 37.542 38.000 0.162 0.000 1.063 186 I HN 0.219 nan 8.210 nan 0.000 0.448 187 W N 2.010 123.363 121.300 0.087 0.000 2.388 187 W HA -0.154 4.506 4.660 0.001 0.000 0.294 187 W C 2.221 178.822 176.519 0.137 0.000 1.212 187 W CA 1.244 58.649 57.345 0.100 0.000 1.271 187 W CB 0.067 29.579 29.460 0.087 0.000 1.126 187 W HN 0.056 nan 8.180 nan 0.000 0.535 188 S N 1.289 117.210 115.700 0.367 0.000 2.338 188 S HA -0.162 4.309 4.470 0.001 0.000 0.218 188 S C 1.998 176.710 174.600 0.186 0.000 1.032 188 S CA 1.409 59.802 58.200 0.321 0.000 0.999 188 S CB -0.910 62.429 63.200 0.232 0.000 0.905 188 S HN 0.185 nan 8.310 nan 0.000 0.439 189 L N 1.272 122.557 121.223 0.103 0.000 2.051 189 L HA -0.198 4.142 4.340 0.001 0.000 0.214 189 L C 2.705 179.627 176.870 0.086 0.000 1.076 189 L CA 1.458 56.338 54.840 0.067 0.000 0.758 189 L CB -1.624 40.456 42.059 0.035 0.000 0.890 189 L HN 0.457 nan 8.230 nan 0.000 0.433 190 G N -0.151 108.665 108.800 0.027 0.000 2.628 190 G HA2 -0.322 3.638 3.960 0.001 0.000 0.217 190 G HA3 -0.322 3.638 3.960 0.001 0.000 0.217 190 G C 1.647 176.496 174.900 -0.086 0.000 1.240 190 G CA 1.222 46.283 45.100 -0.065 0.000 0.792 190 G HN 0.460 nan 8.290 nan 0.000 0.593 191 C N 0.664 119.867 119.300 -0.162 0.000 2.336 191 C HA -0.178 4.283 4.460 0.001 0.000 0.272 191 C C 2.774 177.792 174.990 0.047 0.000 1.160 191 C CA 0.749 59.705 59.018 -0.103 0.000 1.783 191 C CB -1.272 26.529 27.740 0.101 0.000 2.050 191 C HN 0.441 nan 8.230 nan 0.000 0.443 192 I N 0.224 120.907 120.570 0.189 0.000 2.194 192 I HA -0.183 3.987 4.170 0.001 0.000 0.246 192 I C 2.382 178.612 176.117 0.190 0.000 1.093 192 I CA 1.675 63.092 61.300 0.195 0.000 1.355 192 I CB -1.533 36.541 38.000 0.123 0.000 1.046 192 I HN 0.293 nan 8.210 nan 0.000 0.413 193 F N 2.282 122.228 119.950 -0.008 0.000 2.005 193 F HA -0.334 4.194 4.527 0.001 0.000 0.297 193 F C 2.636 178.394 175.800 -0.071 0.000 1.175 193 F CA 1.776 59.761 58.000 -0.025 0.000 1.192 193 F CB -1.175 37.779 39.000 -0.077 0.000 0.953 193 F HN 0.119 nan 8.300 nan 0.000 0.504 194 A N -0.196 122.435 122.820 -0.315 0.000 1.929 194 A HA -0.374 3.947 4.320 0.001 0.000 0.221 194 A C 2.239 179.673 177.584 -0.249 0.000 1.211 194 A CA 2.406 54.177 52.037 -0.443 0.000 0.657 194 A CB -1.409 17.294 19.000 -0.494 0.000 0.827 194 A HN 0.681 nan 8.150 nan 0.000 0.462 195 E N -0.988 119.142 120.200 -0.117 0.000 2.160 195 E HA -0.189 4.162 4.350 0.001 0.000 0.195 195 E C 2.040 178.646 176.600 0.010 0.000 0.991 195 E CA 1.379 57.757 56.400 -0.037 0.000 0.810 195 E CB -0.186 29.565 29.700 0.085 0.000 0.742 195 E HN 0.718 nan 8.360 nan 0.000 0.466 196 M N -0.297 119.339 119.600 0.060 0.000 2.175 196 M HA -0.139 4.342 4.480 0.001 0.000 0.264 196 M C 2.190 178.512 176.300 0.036 0.000 1.063 196 M CA 0.897 56.269 55.300 0.121 0.000 1.119 196 M CB 0.112 32.862 32.600 0.251 0.000 1.377 196 M HN 0.101 nan 8.290 nan 0.000 0.415 197 V N -0.270 119.595 119.914 -0.082 0.000 2.358 197 V HA -0.193 3.927 4.120 0.001 0.000 0.246 197 V C 2.441 178.461 176.094 -0.124 0.000 1.047 197 V CA 2.255 64.471 62.300 -0.140 0.000 1.035 197 V CB -1.379 30.254 31.823 -0.317 0.000 0.658 197 V HN 0.617 nan 8.190 nan 0.000 0.452 198 T N -2.419 112.049 114.554 -0.143 0.000 3.044 198 T HA 0.078 4.429 4.350 0.001 0.000 0.250 198 T C 1.066 175.713 174.700 -0.088 0.000 1.081 198 T CA 0.325 62.348 62.100 -0.129 0.000 1.040 198 T CB -0.030 68.736 68.868 -0.171 0.000 0.962 198 T HN 0.483 nan 8.240 nan 0.000 0.506 199 R N 0.194 120.659 120.500 -0.058 0.000 3.875 199 R HA -0.113 4.227 4.340 0.001 0.000 0.321 199 R C -0.576 175.707 176.300 -0.028 0.000 1.196 199 R CA 0.759 56.842 56.100 -0.028 0.000 0.868 199 R CB -2.184 28.094 30.300 -0.036 0.000 1.333 199 R HN 0.298 nan 8.270 nan 0.000 0.522 200 R N -0.295 120.172 120.500 -0.056 0.000 2.566 200 R HA 0.580 4.920 4.340 0.001 0.000 0.271 200 R C -0.476 175.748 176.300 -0.126 0.000 1.071 200 R CA -0.719 55.340 56.100 -0.069 0.000 0.915 200 R CB 1.427 31.672 30.300 -0.091 0.000 1.228 200 R HN 0.224 nan 8.270 nan 0.000 0.449 201 A N 2.802 125.544 122.820 -0.131 0.000 2.615 201 A HA -0.118 4.203 4.320 0.001 0.000 0.240 201 A C 1.336 178.694 177.584 -0.377 0.000 1.003 201 A CA 0.143 52.030 52.037 -0.250 0.000 0.778 201 A CB 0.056 18.744 19.000 -0.520 0.000 0.907 201 A HN 0.680 nan 8.150 nan 0.000 0.507 202 L N 3.092 124.049 121.223 -0.443 0.000 1.950 202 L HA 0.122 4.463 4.340 0.001 0.000 0.210 202 L C 0.680 177.164 176.870 -0.643 0.000 1.079 202 L CA 1.867 56.313 54.840 -0.656 0.000 0.754 202 L CB -0.561 40.936 42.059 -0.936 0.000 0.889 202 L HN 0.610 nan 8.230 nan 0.000 0.433 203 F N 2.023 121.773 119.950 -0.334 0.000 2.344 203 F HA 0.394 4.921 4.527 0.001 0.000 0.344 203 F C -2.054 173.395 175.800 -0.585 0.000 1.140 203 F CA -3.272 54.526 58.000 -0.336 0.000 1.256 203 F CB -0.508 38.401 39.000 -0.151 0.000 1.573 203 F HN 0.123 nan 8.300 nan 0.000 0.547 204 P HA 0.168 nan 4.420 nan 0.000 0.268 204 P C 0.410 177.331 177.300 -0.632 0.000 1.541 204 P CA 0.366 62.603 63.100 -1.439 0.000 1.093 204 P CB 0.840 31.749 31.700 -1.319 0.000 1.551 205 G N 2.553 111.199 108.800 -0.256 0.000 2.491 205 G HA2 0.432 4.392 3.960 0.001 0.000 0.327 205 G HA3 0.432 4.392 3.960 0.001 0.000 0.327 205 G C -0.041 175.025 174.900 0.277 0.000 1.189 205 G CA -0.703 44.424 45.100 0.046 0.000 0.956 205 G HN 0.352 nan 8.290 nan 0.000 0.491 206 D N -2.397 118.089 120.400 0.143 0.000 2.520 206 D HA 0.226 4.866 4.640 0.001 0.000 0.223 206 D C 0.673 177.008 176.300 0.058 0.000 1.186 206 D CA 0.353 54.434 54.000 0.134 0.000 0.821 206 D CB 0.774 41.639 40.800 0.108 0.000 1.072 206 D HN 0.526 nan 8.370 nan 0.000 0.518 207 S N -1.330 114.382 115.700 0.021 0.000 2.615 207 S HA 0.289 4.759 4.470 0.001 0.000 0.269 207 S C 0.461 175.030 174.600 -0.051 0.000 1.161 207 S CA -0.893 57.300 58.200 -0.011 0.000 0.817 207 S CB 1.660 64.843 63.200 -0.029 0.000 1.131 207 S HN -0.136 nan 8.310 nan 0.000 0.467 208 E N -0.089 120.080 120.200 -0.053 0.000 2.136 208 E HA -0.204 4.147 4.350 0.001 0.000 0.202 208 E C 1.462 177.957 176.600 -0.174 0.000 1.019 208 E CA 2.092 58.446 56.400 -0.077 0.000 0.819 208 E CB -0.271 29.409 29.700 -0.034 0.000 0.739 208 E HN 0.541 nan 8.360 nan 0.000 0.458 209 I N 0.715 121.148 120.570 -0.229 0.000 2.162 209 I HA -0.205 3.965 4.170 0.001 0.000 0.238 209 I C 2.166 177.925 176.117 -0.597 0.000 1.076 209 I CA 1.354 62.381 61.300 -0.454 0.000 1.353 209 I CB -1.135 36.583 38.000 -0.471 0.000 1.063 209 I HN 0.084 nan 8.210 nan 0.000 0.408 210 D N 0.543 120.711 120.400 -0.386 0.000 2.157 210 D HA -0.303 4.337 4.640 0.001 0.000 0.191 210 D C 2.155 178.345 176.300 -0.182 0.000 1.004 210 D CA 1.746 55.612 54.000 -0.223 0.000 0.854 210 D CB 0.031 40.773 40.800 -0.096 0.000 0.936 210 D HN 0.186 nan 8.370 nan 0.000 0.446 211 Q N -0.405 119.288 119.800 -0.179 0.000 2.224 211 Q HA -0.010 4.330 4.340 0.001 0.000 0.203 211 Q C 2.001 177.823 176.000 -0.296 0.000 0.970 211 Q CA 0.919 56.623 55.803 -0.166 0.000 0.865 211 Q CB -0.161 28.525 28.738 -0.086 0.000 0.922 211 Q HN 0.412 nan 8.270 nan 0.000 0.445 212 L N -1.094 119.889 121.223 -0.401 0.000 2.095 212 L HA -0.077 4.264 4.340 0.001 0.000 0.204 212 L C 1.778 178.190 176.870 -0.765 0.000 1.080 212 L CA 0.567 54.994 54.840 -0.688 0.000 0.759 212 L CB -0.344 41.229 42.059 -0.810 0.000 0.914 212 L HN 0.256 nan 8.230 nan 0.000 0.439 213 F N 0.731 120.313 119.950 -0.613 0.000 2.113 213 F HA -0.146 4.382 4.527 0.000 0.000 0.297 213 F C 2.734 178.256 175.800 -0.464 0.000 1.103 213 F CA 1.171 58.921 58.000 -0.417 0.000 1.248 213 F CB -0.799 38.104 39.000 -0.162 0.000 0.999 213 F HN -0.033 nan 8.300 nan 0.000 0.475 214 R N -0.002 120.391 120.500 -0.178 0.000 2.096 214 R HA -0.153 4.187 4.340 0.001 0.000 0.235 214 R C 2.259 178.410 176.300 -0.248 0.000 1.127 214 R CA 1.496 57.480 56.100 -0.193 0.000 0.968 214 R CB -0.511 29.732 30.300 -0.094 0.000 0.861 214 R HN 0.275 nan 8.270 nan 0.000 0.440 215 I N -0.160 120.134 120.570 -0.459 0.000 2.179 215 I HA -0.274 3.896 4.170 0.001 0.000 0.242 215 I C 1.784 177.905 176.117 0.006 0.000 1.088 215 I CA 1.090 62.005 61.300 -0.641 0.000 1.357 215 I CB -0.284 37.390 38.000 -0.544 0.000 1.051 215 I HN 0.048 nan 8.210 nan 0.000 0.409 216 F N 1.435 121.327 119.950 -0.097 0.000 2.126 216 F HA -0.164 4.363 4.527 0.001 0.000 0.299 216 F C 2.521 178.281 175.800 -0.065 0.000 1.096 216 F CA 1.332 59.357 58.000 0.041 0.000 1.255 216 F CB -1.055 38.021 39.000 0.128 0.000 0.997 216 F HN 0.047 nan 8.300 nan 0.000 0.479 217 R N -0.882 119.470 120.500 -0.245 0.000 2.339 217 R HA -0.009 4.332 4.340 0.001 0.000 0.199 217 R C 1.422 177.637 176.300 -0.140 0.000 1.018 217 R CA 1.059 56.846 56.100 -0.521 0.000 1.036 217 R CB -0.315 29.469 30.300 -0.860 0.000 0.899 217 R HN 0.248 nan 8.270 nan 0.000 0.473 218 T N -0.035 114.542 114.554 0.039 0.000 3.182 218 T HA 0.155 4.505 4.350 0.001 0.000 0.244 218 T C 1.413 176.248 174.700 0.226 0.000 0.981 218 T CA 0.161 62.352 62.100 0.152 0.000 1.182 218 T CB 0.294 69.347 68.868 0.307 0.000 1.043 218 T HN 0.053 nan 8.240 nan 0.000 0.424 219 L N 0.968 122.348 121.223 0.261 0.000 2.607 219 L HA 0.479 4.820 4.340 0.001 0.000 0.228 219 L C 0.990 178.048 176.870 0.312 0.000 1.123 219 L CA -0.241 54.748 54.840 0.250 0.000 0.890 219 L CB -0.452 41.656 42.059 0.082 0.000 1.103 219 L HN 0.419 nan 8.230 nan 0.000 0.468 220 G N 0.379 109.351 108.800 0.287 0.000 3.039 220 G HA2 -0.188 3.772 3.960 0.001 0.000 0.686 220 G HA3 -0.188 3.772 3.960 0.001 0.000 0.686 220 G C -0.166 174.807 174.900 0.122 0.000 1.066 220 G CA -0.774 44.456 45.100 0.216 0.000 0.774 220 G HN -0.052 nan 8.290 nan 0.000 0.591 221 T N 4.956 119.500 114.554 -0.017 0.000 2.867 221 T HA 0.317 4.668 4.350 0.001 0.000 0.290 221 T C -1.199 173.297 174.700 -0.338 0.000 1.025 221 T CA 1.089 62.935 62.100 -0.425 0.000 1.146 221 T CB 0.472 69.202 68.868 -0.230 0.000 1.024 221 T HN 0.634 nan 8.240 nan 0.000 0.519 222 P HA 0.498 nan 4.420 nan 0.000 0.282 222 P C -0.914 176.279 177.300 -0.180 0.000 1.259 222 P CA -0.660 62.202 63.100 -0.396 0.000 0.826 222 P CB 1.151 32.408 31.700 -0.739 0.000 1.064 223 D N -1.422 118.926 120.400 -0.086 0.000 2.837 223 D HA 0.210 4.850 4.640 0.001 0.000 0.294 223 D C 0.513 176.776 176.300 -0.063 0.000 1.158 223 D CA -0.519 53.441 54.000 -0.066 0.000 1.073 223 D CB 0.047 40.822 40.800 -0.041 0.000 1.419 223 D HN 0.106 nan 8.370 nan 0.000 0.584 224 E N -0.721 119.431 120.200 -0.079 0.000 2.511 224 E HA 0.060 4.411 4.350 0.001 0.000 0.196 224 E C 1.254 177.850 176.600 -0.006 0.000 1.066 224 E CA 0.191 56.545 56.400 -0.076 0.000 0.871 224 E CB 0.419 30.059 29.700 -0.100 0.000 0.863 224 E HN 0.286 nan 8.360 nan 0.000 0.520 225 V N 0.011 119.936 119.914 0.019 0.000 2.795 225 V HA -0.038 4.083 4.120 0.001 0.000 0.243 225 V C 1.952 178.102 176.094 0.093 0.000 1.069 225 V CA 0.733 63.061 62.300 0.046 0.000 1.089 225 V CB 0.748 32.589 31.823 0.030 0.000 0.756 225 V HN 0.104 nan 8.190 nan 0.000 0.471 226 V N -1.379 118.603 119.914 0.114 0.000 3.608 226 V HA 0.114 4.235 4.120 0.001 0.000 0.269 226 V C 0.192 176.466 176.094 0.300 0.000 1.245 226 V CA 0.624 63.022 62.300 0.162 0.000 1.138 226 V CB 0.424 32.331 31.823 0.138 0.000 0.841 226 V HN 0.720 nan 8.190 nan 0.000 0.451 227 W N 1.909 123.229 121.300 0.033 0.000 1.265 227 W HA 0.429 5.090 4.660 0.001 0.000 0.323 227 W C -3.215 173.317 176.519 0.023 0.000 0.970 227 W CA -2.717 54.662 57.345 0.057 0.000 1.099 227 W CB -0.110 29.385 29.460 0.059 0.000 1.167 227 W HN 0.100 nan 8.180 nan 0.000 0.407 228 P HA 0.236 nan 4.420 nan 0.000 0.259 228 P C 0.953 178.199 177.300 -0.090 0.000 1.163 228 P CA 3.126 66.243 63.100 0.028 0.000 0.760 228 P CB 0.619 32.369 31.700 0.083 0.000 0.762 229 G N 1.219 109.880 108.800 -0.231 0.000 2.307 229 G HA2 -0.298 3.663 3.960 0.001 0.000 0.210 229 G HA3 -0.298 3.663 3.960 0.001 0.000 0.210 229 G C 0.977 175.570 174.900 -0.513 0.000 1.005 229 G CA 0.101 45.022 45.100 -0.298 0.000 0.634 229 G HN 0.341 nan 8.290 nan 0.000 0.496 230 V N 1.875 121.309 119.914 -0.800 0.000 2.233 230 V HA -0.241 3.879 4.120 0.001 0.000 0.252 230 V C 3.001 178.669 176.094 -0.710 0.000 1.063 230 V CA 3.424 65.181 62.300 -0.905 0.000 1.032 230 V CB -1.841 29.553 31.823 -0.713 0.000 0.645 230 V HN 1.118 nan 8.190 nan 0.000 0.446 231 T N -3.182 110.856 114.554 -0.860 0.000 3.320 231 T HA 0.028 4.378 4.350 0.001 0.000 0.258 231 T C 1.234 175.569 174.700 -0.608 0.000 1.176 231 T CA 1.096 62.463 62.100 -1.222 0.000 1.037 231 T CB -0.016 68.351 68.868 -0.836 0.000 0.958 231 T HN 0.389 nan 8.240 nan 0.000 0.545 232 S N -0.232 115.227 115.700 -0.401 0.000 2.733 232 S HA 0.414 4.885 4.470 0.001 0.000 0.247 232 S C 0.454 174.964 174.600 -0.151 0.000 1.043 232 S CA -0.566 57.500 58.200 -0.224 0.000 1.066 232 S CB 0.140 63.223 63.200 -0.195 0.000 1.045 232 S HN 0.464 nan 8.310 nan 0.000 0.586 233 M N 2.229 121.741 119.600 -0.147 0.000 2.233 233 M HA 0.202 4.682 4.480 0.001 0.000 0.350 233 M C -1.750 174.563 176.300 0.022 0.000 1.176 233 M CA -1.825 53.443 55.300 -0.053 0.000 1.150 233 M CB 0.241 32.815 32.600 -0.044 0.000 1.530 233 M HN -0.130 nan 8.290 nan 0.000 0.459 234 P HA -0.186 nan 4.420 nan 0.000 0.214 234 P C 0.282 177.613 177.300 0.052 0.000 1.169 234 P CA 1.490 64.600 63.100 0.017 0.000 0.908 234 P CB 0.132 31.831 31.700 -0.002 0.000 0.791 235 D N -2.488 117.965 120.400 0.087 0.000 2.325 235 D HA 0.003 4.643 4.640 0.001 0.000 0.234 235 D C 0.100 176.498 176.300 0.164 0.000 1.122 235 D CA -0.091 53.968 54.000 0.098 0.000 0.850 235 D CB -0.775 40.086 40.800 0.102 0.000 0.921 235 D HN 0.266 nan 8.370 nan 0.000 0.513 236 Y N 2.272 122.606 120.300 0.057 0.000 2.377 236 Y HA 0.063 4.613 4.550 0.001 0.000 0.330 236 Y C 0.139 175.882 175.900 -0.261 0.000 1.108 236 Y CA -0.272 57.864 58.100 0.060 0.000 1.308 236 Y CB 0.454 38.935 38.460 0.035 0.000 1.216 236 Y HN -0.300 nan 8.280 nan 0.000 0.518 237 K N 7.613 127.181 120.400 -1.387 0.000 2.244 237 K HA 0.280 4.601 4.320 0.001 0.000 0.260 237 K C -2.427 173.598 176.600 -0.958 0.000 0.951 237 K CA -2.073 53.569 56.287 -1.076 0.000 0.826 237 K CB 1.547 33.330 32.500 -1.195 0.000 1.108 237 K HN 0.391 nan 8.250 nan 0.000 0.433 238 P HA -0.182 nan 4.420 nan 0.000 0.220 238 P C 1.236 178.476 177.300 -0.100 0.000 1.148 238 P CA 1.246 64.362 63.100 0.028 0.000 0.803 238 P CB 0.176 31.897 31.700 0.035 0.000 0.782 239 S N -1.499 114.079 115.700 -0.203 0.000 2.423 239 S HA -0.102 4.369 4.470 0.001 0.000 0.231 239 S C 0.892 175.485 174.600 -0.012 0.000 1.014 239 S CA -0.041 58.093 58.200 -0.110 0.000 0.965 239 S CB -1.707 61.432 63.200 -0.101 0.000 0.785 239 S HN 0.028 nan 8.310 nan 0.000 0.495 240 F N 3.069 122.990 119.950 -0.049 0.000 2.596 240 F HA 0.040 4.567 4.527 0.001 0.000 0.342 240 F C -1.931 173.808 175.800 -0.103 0.000 1.074 240 F CA -1.434 56.583 58.000 0.028 0.000 1.309 240 F CB -0.164 38.861 39.000 0.041 0.000 0.970 240 F HN 0.145 nan 8.300 nan 0.000 0.623 241 P HA 0.135 nan 4.420 nan 0.000 0.282 241 P C -1.465 175.652 177.300 -0.304 0.000 1.249 241 P CA -0.604 62.244 63.100 -0.419 0.000 0.806 241 P CB 0.626 31.631 31.700 -1.159 0.000 0.984 242 K N 2.204 122.436 120.400 -0.280 0.000 2.363 242 K HA 0.172 4.493 4.320 0.001 0.000 0.240 242 K C 0.029 176.545 176.600 -0.140 0.000 1.169 242 K CA -0.436 55.760 56.287 -0.153 0.000 1.131 242 K CB 0.122 32.566 32.500 -0.094 0.000 1.771 242 K HN 0.469 nan 8.250 nan 0.000 0.380 243 W N 1.092 122.356 121.300 -0.060 0.000 1.918 243 W HA 0.133 4.793 4.660 0.000 0.000 0.355 243 W C 0.677 177.182 176.519 -0.023 0.000 1.368 243 W CA -0.214 57.111 57.345 -0.033 0.000 1.412 243 W CB 0.334 29.788 29.460 -0.011 0.000 1.309 243 W HN 0.366 nan 8.180 nan 0.000 0.667 244 A N 0.690 123.673 122.820 0.272 0.000 2.486 244 A HA 0.623 4.944 4.320 0.001 0.000 0.289 244 A C -0.563 177.112 177.584 0.151 0.000 1.176 244 A CA -0.995 51.135 52.037 0.154 0.000 0.757 244 A CB 1.392 20.453 19.000 0.101 0.000 1.337 244 A HN 0.567 nan 8.150 nan 0.000 0.423 245 R N 0.776 121.342 120.500 0.110 0.000 2.442 245 R HA 0.209 4.550 4.340 0.001 0.000 0.291 245 R C -0.259 176.094 176.300 0.089 0.000 1.069 245 R CA -0.187 55.975 56.100 0.103 0.000 1.022 245 R CB 0.419 30.757 30.300 0.063 0.000 0.976 245 R HN 0.772 nan 8.270 nan 0.000 0.443 246 Q N 2.277 122.140 119.800 0.104 0.000 2.340 246 Q HA 0.017 4.357 4.340 0.001 0.000 0.249 246 Q C -0.305 175.764 176.000 0.114 0.000 0.957 246 Q CA -0.225 55.634 55.803 0.093 0.000 0.882 246 Q CB 0.885 29.672 28.738 0.082 0.000 1.235 246 Q HN 0.590 nan 8.270 nan 0.000 0.439 247 D N 0.856 121.307 120.400 0.085 0.000 2.424 247 D HA -0.047 4.593 4.640 0.001 0.000 0.244 247 D C 0.229 176.648 176.300 0.198 0.000 1.134 247 D CA -0.212 53.843 54.000 0.092 0.000 0.881 247 D CB 0.523 41.352 40.800 0.049 0.000 1.191 247 D HN 0.322 nan 8.370 nan 0.000 0.445 248 F N 1.926 121.848 119.950 -0.047 0.000 2.202 248 F HA -0.198 4.330 4.527 0.001 0.000 0.301 248 F C 2.784 178.533 175.800 -0.084 0.000 1.082 248 F CA 1.211 59.166 58.000 -0.076 0.000 1.313 248 F CB -1.083 37.864 39.000 -0.088 0.000 1.024 248 F HN 0.471 nan 8.300 nan 0.000 0.495 249 S N -0.612 115.157 115.700 0.113 0.000 2.462 249 S HA -0.223 4.247 4.470 0.001 0.000 0.243 249 S C 1.823 176.416 174.600 -0.012 0.000 1.003 249 S CA 1.080 59.294 58.200 0.023 0.000 0.970 249 S CB -0.508 62.704 63.200 0.019 0.000 0.762 249 S HN 0.441 nan 8.310 nan 0.000 0.510 250 K N 0.724 121.124 120.400 0.000 0.000 2.029 250 K HA 0.115 4.436 4.320 0.001 0.000 0.205 250 K C 2.200 178.745 176.600 -0.091 0.000 1.042 250 K CA 1.106 57.373 56.287 -0.034 0.000 0.949 250 K CB -0.633 31.860 32.500 -0.012 0.000 0.740 250 K HN 0.242 nan 8.250 nan 0.000 0.442 251 V N 1.521 121.365 119.914 -0.117 0.000 2.250 251 V HA -0.166 3.954 4.120 0.001 0.000 0.250 251 V C 1.250 177.162 176.094 -0.303 0.000 1.060 251 V CA 1.366 63.517 62.300 -0.247 0.000 1.030 251 V CB -0.292 31.275 31.823 -0.427 0.000 0.643 251 V HN 0.076 nan 8.190 nan 0.000 0.445 252 V N 1.048 120.777 119.914 -0.308 0.000 2.467 252 V HA 0.247 4.368 4.120 0.001 0.000 0.260 252 V C -1.755 174.213 176.094 -0.210 0.000 0.963 252 V CA -0.734 61.371 62.300 -0.326 0.000 0.856 252 V CB 1.125 32.654 31.823 -0.490 0.000 1.087 252 V HN 0.344 nan 8.190 nan 0.000 0.467 253 P HA -0.013 nan 4.420 nan 0.000 0.215 253 P C -1.071 176.177 177.300 -0.087 0.000 1.157 253 P CA 1.270 64.308 63.100 -0.102 0.000 0.863 253 P CB -0.663 30.985 31.700 -0.088 0.000 0.787 254 P HA -0.039 nan 4.420 nan 0.000 0.222 254 P C 0.232 177.490 177.300 -0.070 0.000 1.147 254 P CA 0.494 63.550 63.100 -0.073 0.000 0.790 254 P CB -0.238 31.417 31.700 -0.074 0.000 0.780 255 L N 1.551 122.704 121.223 -0.117 0.000 2.418 255 L HA 0.058 4.399 4.340 0.001 0.000 0.274 255 L C 0.830 177.669 176.870 -0.052 0.000 1.135 255 L CA 0.016 54.788 54.840 -0.114 0.000 0.870 255 L CB -0.138 41.785 42.059 -0.227 0.000 1.154 255 L HN 0.004 nan 8.230 nan 0.000 0.462 256 D N 1.446 121.845 120.400 -0.002 0.000 2.249 256 D HA -0.067 4.574 4.640 0.001 0.000 0.269 256 D C 1.000 177.309 176.300 0.015 0.000 1.220 256 D CA 0.157 54.169 54.000 0.020 0.000 1.016 256 D CB 0.164 40.998 40.800 0.057 0.000 1.133 256 D HN 0.606 nan 8.370 nan 0.000 0.533 257 E N -0.981 119.241 120.200 0.036 0.000 2.152 257 E HA -0.191 4.160 4.350 0.001 0.000 0.192 257 E C 0.951 177.580 176.600 0.048 0.000 0.983 257 E CA 1.146 57.569 56.400 0.039 0.000 0.818 257 E CB 0.028 29.754 29.700 0.043 0.000 0.758 257 E HN 0.360 nan 8.360 nan 0.000 0.467 258 D N -0.615 119.828 120.400 0.072 0.000 2.277 258 D HA 0.036 4.677 4.640 0.001 0.000 0.209 258 D C 1.763 178.001 176.300 -0.104 0.000 0.970 258 D CA 0.956 55.029 54.000 0.121 0.000 0.874 258 D CB -0.264 40.682 40.800 0.244 0.000 0.982 258 D HN 0.316 nan 8.370 nan 0.000 0.504 259 G N 1.665 110.265 108.800 -0.333 0.000 2.480 259 G HA2 -0.286 3.674 3.960 0.001 0.000 0.216 259 G HA3 -0.286 3.674 3.960 0.001 0.000 0.216 259 G C 1.619 176.345 174.900 -0.289 0.000 1.200 259 G CA 0.492 45.164 45.100 -0.713 0.000 0.782 259 G HN 0.170 nan 8.290 nan 0.000 0.554 260 R N 0.366 120.787 120.500 -0.132 0.000 2.159 260 R HA -0.201 4.139 4.340 0.001 0.000 0.249 260 R C 2.837 179.178 176.300 0.068 0.000 1.136 260 R CA 1.800 57.929 56.100 0.048 0.000 0.951 260 R CB -1.144 29.220 30.300 0.108 0.000 0.876 260 R HN 0.436 nan 8.270 nan 0.000 0.440 261 S N 0.889 116.595 115.700 0.010 0.000 2.365 261 S HA -0.180 4.291 4.470 0.001 0.000 0.221 261 S C 1.992 176.572 174.600 -0.034 0.000 1.037 261 S CA 1.619 59.848 58.200 0.049 0.000 1.060 261 S CB -0.376 62.933 63.200 0.181 0.000 0.974 261 S HN 0.292 nan 8.310 nan 0.000 0.427 262 L N 1.707 122.735 121.223 -0.325 0.000 1.971 262 L HA -0.062 4.278 4.340 0.001 0.000 0.215 262 L C 2.278 179.075 176.870 -0.122 0.000 1.072 262 L CA 2.267 56.849 54.840 -0.429 0.000 0.758 262 L CB -1.165 40.428 42.059 -0.777 0.000 0.889 262 L HN 0.486 nan 8.230 nan 0.000 0.433 263 L N -0.258 120.955 121.223 -0.016 0.000 2.113 263 L HA -0.343 3.998 4.340 0.001 0.000 0.221 263 L C 2.690 179.621 176.870 0.101 0.000 1.084 263 L CA 2.629 57.517 54.840 0.080 0.000 0.787 263 L CB -0.993 41.038 42.059 -0.046 0.000 0.893 263 L HN 0.740 nan 8.230 nan 0.000 0.440 264 S N -2.585 113.235 115.700 0.199 0.000 2.425 264 S HA -0.128 4.343 4.470 0.001 0.000 0.225 264 S C 1.868 176.550 174.600 0.136 0.000 1.024 264 S CA 0.633 58.941 58.200 0.180 0.000 0.951 264 S CB -0.428 62.771 63.200 -0.001 0.000 0.796 264 S HN 0.641 nan 8.310 nan 0.000 0.498 265 Q N 0.323 120.186 119.800 0.105 0.000 2.167 265 Q HA 0.109 4.450 4.340 0.001 0.000 0.202 265 Q C 2.152 178.186 176.000 0.056 0.000 0.970 265 Q CA 1.436 57.293 55.803 0.091 0.000 0.855 265 Q CB -0.311 28.457 28.738 0.049 0.000 0.911 265 Q HN 0.598 nan 8.270 nan 0.000 0.438 266 M N -0.220 119.393 119.600 0.022 0.000 2.098 266 M HA -0.089 4.391 4.480 0.001 0.000 0.262 266 M C 0.867 177.133 176.300 -0.057 0.000 1.072 266 M CA 1.091 56.388 55.300 -0.004 0.000 1.133 266 M CB 0.191 32.776 32.600 -0.026 0.000 1.344 266 M HN 0.116 nan 8.290 nan 0.000 0.414 267 L N 0.451 121.582 121.223 -0.153 0.000 2.912 267 L HA 0.010 4.350 4.340 0.001 0.000 0.246 267 L C -0.208 176.549 176.870 -0.189 0.000 1.371 267 L CA -0.407 54.183 54.840 -0.416 0.000 1.196 267 L CB -1.257 40.531 42.059 -0.451 0.000 1.596 267 L HN 0.186 nan 8.230 nan 0.000 0.429 268 H N -1.717 117.301 119.070 -0.086 0.000 2.551 268 H HA 0.077 4.633 4.556 0.001 0.000 0.358 268 H C 0.337 175.687 175.328 0.036 0.000 1.151 268 H CA 0.309 56.343 56.048 -0.024 0.000 1.374 268 H CB 0.955 30.721 29.762 0.008 0.000 1.473 268 H HN 0.036 nan 8.280 nan 0.000 0.574 269 Y N 0.073 120.299 120.300 -0.122 0.000 2.163 269 Y HA -0.089 4.461 4.550 0.001 0.000 0.288 269 Y C 1.059 176.430 175.900 -0.882 0.000 1.112 269 Y CA 1.263 59.171 58.100 -0.320 0.000 1.104 269 Y CB -0.164 38.197 38.460 -0.165 0.000 1.016 269 Y HN 0.631 nan 8.280 nan 0.000 0.497 270 D N 1.436 121.486 120.400 -0.584 0.000 2.479 270 D HA -0.046 4.595 4.640 0.001 0.000 0.257 270 D C -1.969 174.224 176.300 -0.178 0.000 1.230 270 D CA -1.114 52.511 54.000 -0.625 0.000 0.912 270 D CB 1.041 41.869 40.800 0.047 0.000 1.130 270 D HN 0.077 nan 8.370 nan 0.000 0.515 271 P HA -0.134 nan 4.420 nan 0.000 0.215 271 P C 1.272 178.608 177.300 0.061 0.000 1.153 271 P CA 0.759 63.867 63.100 0.014 0.000 0.853 271 P CB 0.210 31.955 31.700 0.075 0.000 0.788 272 N N -0.868 117.888 118.700 0.094 0.000 2.205 272 N HA -0.158 4.582 4.740 0.001 0.000 0.186 272 N C 1.481 177.024 175.510 0.056 0.000 1.015 272 N CA 1.101 54.204 53.050 0.087 0.000 0.862 272 N CB -0.022 38.536 38.487 0.119 0.000 0.986 272 N HN 0.101 nan 8.380 nan 0.000 0.429 273 K N 0.862 121.297 120.400 0.058 0.000 2.276 273 K HA 0.058 4.379 4.320 0.001 0.000 0.198 273 K C 0.626 177.100 176.600 -0.210 0.000 1.052 273 K CA -0.114 56.153 56.287 -0.034 0.000 0.984 273 K CB 0.058 32.611 32.500 0.090 0.000 0.836 273 K HN 0.135 nan 8.250 nan 0.000 0.490 274 R N 1.938 122.404 120.500 -0.056 0.000 2.537 274 R HA 0.002 4.343 4.340 0.001 0.000 0.281 274 R C 0.446 176.723 176.300 -0.038 0.000 0.988 274 R CA 0.028 56.118 56.100 -0.016 0.000 1.077 274 R CB -0.023 30.360 30.300 0.139 0.000 0.932 274 R HN 0.056 nan 8.270 nan 0.000 0.409 275 I N 2.679 123.219 120.570 -0.050 0.000 3.332 275 I HA -0.136 4.034 4.170 0.001 0.000 0.280 275 I C 0.552 176.696 176.117 0.046 0.000 1.285 275 I CA 1.042 62.341 61.300 -0.001 0.000 1.347 275 I CB 0.649 38.665 38.000 0.028 0.000 1.353 275 I HN 0.940 nan 8.210 nan 0.000 0.611 276 S N 4.390 120.130 115.700 0.067 0.000 2.798 276 S HA 0.773 5.243 4.470 0.001 0.000 0.312 276 S C 0.107 174.775 174.600 0.115 0.000 1.122 276 S CA -0.216 58.042 58.200 0.096 0.000 0.949 276 S CB 1.364 64.615 63.200 0.086 0.000 1.235 276 S HN 0.820 nan 8.310 nan 0.000 0.552 277 A N 1.669 124.574 122.820 0.143 0.000 2.847 277 A HA 0.230 4.551 4.320 0.001 0.000 0.194 277 A C 1.747 179.383 177.584 0.087 0.000 1.893 277 A CA 0.956 53.051 52.037 0.098 0.000 0.983 277 A CB -1.268 17.779 19.000 0.078 0.000 1.762 277 A HN 1.368 nan 8.150 nan 0.000 0.802 278 K N -1.444 118.993 120.400 0.062 0.000 2.859 278 K HA -0.390 3.931 4.320 0.001 0.000 0.200 278 K C 1.714 178.365 176.600 0.086 0.000 0.923 278 K CA 3.122 59.445 56.287 0.059 0.000 0.831 278 K CB -1.626 30.913 32.500 0.066 0.000 1.414 278 K HN 0.821 nan 8.250 nan 0.000 0.535 279 A N 1.609 124.487 122.820 0.096 0.000 1.859 279 A HA -0.121 4.199 4.320 0.001 0.000 0.218 279 A C 2.662 180.345 177.584 0.165 0.000 1.209 279 A CA 3.203 55.308 52.037 0.113 0.000 0.639 279 A CB -1.348 17.709 19.000 0.096 0.000 0.835 279 A HN 0.777 nan 8.150 nan 0.000 0.450 280 A N -0.543 122.380 122.820 0.172 0.000 1.903 280 A HA -0.173 4.147 4.320 0.001 0.000 0.219 280 A C 2.229 180.026 177.584 0.356 0.000 1.191 280 A CA 1.820 54.007 52.037 0.250 0.000 0.638 280 A CB -0.783 18.334 19.000 0.195 0.000 0.823 280 A HN 0.531 nan 8.150 nan 0.000 0.451 281 L N -1.033 120.316 121.223 0.210 0.000 2.042 281 L HA -0.232 4.108 4.340 0.001 0.000 0.210 281 L C 2.863 179.937 176.870 0.340 0.000 1.076 281 L CA 1.215 56.161 54.840 0.175 0.000 0.749 281 L CB -0.474 41.582 42.059 -0.004 0.000 0.893 281 L HN 0.458 nan 8.230 nan 0.000 0.432 282 A N -2.062 120.914 122.820 0.259 0.000 2.239 282 A HA -0.110 4.210 4.320 0.001 0.000 0.209 282 A C 0.984 178.722 177.584 0.257 0.000 1.171 282 A CA 0.123 52.295 52.037 0.225 0.000 0.768 282 A CB -0.885 18.202 19.000 0.145 0.000 0.790 282 A HN 0.360 nan 8.150 nan 0.000 0.478 283 H N 0.362 119.592 119.070 0.266 0.000 2.790 283 H HA 0.104 4.660 4.556 0.001 0.000 0.358 283 H C -1.685 173.770 175.328 0.212 0.000 1.103 283 H CA -1.223 54.958 56.048 0.222 0.000 1.426 283 H CB 1.123 31.027 29.762 0.237 0.000 1.424 283 H HN 0.018 nan 8.280 nan 0.000 0.599 284 P HA -0.189 nan 4.420 nan 0.000 0.218 284 P C 1.477 178.947 177.300 0.284 0.000 1.146 284 P CA 0.771 63.944 63.100 0.122 0.000 0.813 284 P CB -0.173 31.511 31.700 -0.026 0.000 0.778 285 F N 0.090 120.199 119.950 0.265 0.000 2.063 285 F HA -0.208 4.320 4.527 0.001 0.000 0.298 285 F C 1.577 177.290 175.800 -0.145 0.000 1.109 285 F CA 1.503 59.443 58.000 -0.099 0.000 1.212 285 F CB -1.058 37.659 39.000 -0.472 0.000 0.973 285 F HN -0.170 nan 8.300 nan 0.000 0.480 286 F N 1.169 121.158 119.950 0.065 0.000 2.731 286 F HA 0.068 4.596 4.527 0.001 0.000 0.304 286 F C 2.158 177.835 175.800 -0.206 0.000 1.133 286 F CA 0.264 58.141 58.000 -0.205 0.000 1.380 286 F CB -1.113 37.853 39.000 -0.056 0.000 1.079 286 F HN 0.205 nan 8.300 nan 0.000 0.550 287 Q N 0.152 119.975 119.800 0.037 0.000 2.124 287 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 287 Q C 0.683 176.642 176.000 -0.067 0.000 0.977 287 Q CA 1.810 57.612 55.803 -0.002 0.000 0.850 287 Q CB -0.651 28.096 28.738 0.015 0.000 0.901 287 Q HN 0.393 nan 8.270 nan 0.000 0.429 288 D N 0.521 120.858 120.400 -0.105 0.000 2.395 288 D HA 0.102 4.742 4.640 0.001 0.000 0.226 288 D C 0.207 176.406 176.300 -0.167 0.000 1.146 288 D CA -0.427 53.502 54.000 -0.118 0.000 0.830 288 D CB 0.100 40.846 40.800 -0.090 0.000 0.958 288 D HN 0.074 nan 8.370 nan 0.000 0.501 289 V N 0.596 120.363 119.914 -0.245 0.000 2.963 289 V HA 0.406 4.527 4.120 0.001 0.000 0.306 289 V C 0.654 176.619 176.094 -0.215 0.000 1.077 289 V CA 0.874 62.992 62.300 -0.304 0.000 1.124 289 V CB 1.231 32.680 31.823 -0.623 0.000 0.987 289 V HN 0.650 nan 8.190 nan 0.000 0.487 290 T N 3.182 117.644 114.554 -0.153 0.000 2.598 290 T HA 0.494 4.844 4.350 0.001 0.000 0.289 290 T C -0.744 173.931 174.700 -0.043 0.000 1.056 290 T CA -0.683 61.367 62.100 -0.084 0.000 1.088 290 T CB 1.549 70.376 68.868 -0.068 0.000 1.519 290 T HN 0.527 nan 8.240 nan 0.000 0.488 291 K N 1.848 122.235 120.400 -0.023 0.000 3.029 291 K HA 0.472 4.792 4.320 0.001 0.000 0.169 291 K C -2.728 173.862 176.600 -0.016 0.000 1.090 291 K CA -1.437 54.849 56.287 -0.002 0.000 0.883 291 K CB 0.690 33.201 32.500 0.018 0.000 1.080 291 K HN 0.439 nan 8.250 nan 0.000 0.613 292 P HA 0.073 nan 4.420 nan 0.000 0.272 292 P C -0.822 176.455 177.300 -0.038 0.000 1.230 292 P CA -0.630 62.449 63.100 -0.035 0.000 0.788 292 P CB 0.931 32.603 31.700 -0.047 0.000 0.949 293 V N 3.632 123.533 119.914 -0.021 0.000 2.427 293 V HA 0.303 4.424 4.120 0.001 0.000 0.286 293 V C -1.901 174.190 176.094 -0.004 0.000 1.034 293 V CA -1.551 60.739 62.300 -0.017 0.000 0.893 293 V CB 1.090 32.908 31.823 -0.008 0.000 0.982 293 V HN 0.650 nan 8.190 nan 0.000 0.452 294 P HA 0.038 nan 4.420 nan 0.000 0.271 294 P C -0.413 176.966 177.300 0.132 0.000 1.220 294 P CA -0.132 62.996 63.100 0.047 0.000 0.768 294 P CB 0.301 31.957 31.700 -0.074 0.000 0.848 295 H N 4.838 124.001 119.070 0.156 0.000 3.232 295 H HA 0.153 4.709 4.556 0.001 0.000 0.254 295 H C -0.327 175.127 175.328 0.209 0.000 1.213 295 H CA 0.082 56.211 56.048 0.134 0.000 1.503 295 H CB -0.328 29.485 29.762 0.085 0.000 1.563 295 H HN 0.303 nan 8.280 nan 0.000 0.490 296 L N 0.000 121.057 121.223 -0.276 0.000 2.949 296 L HA 0.000 4.340 4.340 0.001 0.000 0.249 296 L CA 0.000 54.734 54.840 -0.176 0.000 0.813 296 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502