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 3kk3_1_B DATA FIRST_RESID 4 DATA SEQUENCE PIETVPVKLK PGMDGPKVKQ WPLTEEKIKA LVEICTEMEK EGKISKIGPE DATA SEQUENCE NPYNTPVFAI KKKDSTKWRK LVDFRELNKR TQDFWEVQLG IPHPAGLKKK DATA SEQUENCE KSVTVLDVGD AYFSVPLDED FRKYTAFTIP SINNETPGIR YQYNVLPQGW DATA SEQUENCE KGSPAIFQSS MTKILEPFRK QNPDIVIYQY MDDLYVGSDL EIGQHRTKIE DATA SEQUENCE ELRQHLLRWG LXXXXXXXXX XXXXXXXXYE LHPDKWTVQP IVLPEKDSWT DATA SEQUENCE VNDIQKLVGK LNWASQIYPG IKVRQLSKLL RGTKALTEVI PLTEEAELEL DATA SEQUENCE AENREILKEP VHGVYYDPSK DLIAEIQKQG QGQWTYQIYQ EPFKNLKTGK DATA SEQUENCE YARMRXXXTN DVKQLTEAVQ KITTESIVIW GKTPKFKLPI QKETWETWWT DATA SEQUENCE EYWQATWIPE WEFVNTPPLV KLWYQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.348 177.300 0.079 0.000 1.155 4 P CA 0.000 63.159 63.100 0.099 0.000 0.800 4 P CB 0.000 31.755 31.700 0.091 0.000 0.726 5 I N 0.777 121.393 120.570 0.077 0.000 1.619 5 I HA 0.203 4.373 4.170 0.000 0.000 0.319 5 I C -1.234 174.918 176.117 0.059 0.000 0.561 5 I CA -0.140 61.197 61.300 0.062 0.000 3.038 5 I CB 0.801 38.836 38.000 0.058 0.000 1.674 5 I HN 0.264 nan 8.210 nan 0.000 0.514 6 E N 0.806 121.042 120.200 0.059 0.000 2.378 6 E HA 0.642 4.992 4.350 0.000 0.000 0.265 6 E C -0.750 175.887 176.600 0.062 0.000 0.932 6 E CA -0.588 55.844 56.400 0.055 0.000 0.795 6 E CB 1.889 31.614 29.700 0.043 0.000 1.296 6 E HN 0.241 nan 8.360 nan 0.000 0.438 7 T N -0.712 113.876 114.554 0.057 0.000 2.888 7 T HA 0.563 4.913 4.350 0.000 0.000 0.288 7 T C -1.453 173.274 174.700 0.044 0.000 1.063 7 T CA -0.803 61.335 62.100 0.064 0.000 1.010 7 T CB 1.622 70.535 68.868 0.075 0.000 1.214 7 T HN 0.459 nan 8.240 nan 0.000 0.533 8 V N 3.347 123.285 119.914 0.040 0.000 2.435 8 V HA 0.671 4.791 4.120 0.000 0.000 0.290 8 V C -2.512 173.566 176.094 -0.026 0.000 1.030 8 V CA -2.294 60.009 62.300 0.005 0.000 0.881 8 V CB 1.520 33.343 31.823 -0.001 0.000 0.983 8 V HN 0.782 nan 8.190 nan 0.000 0.445 9 P HA 0.349 nan 4.420 nan 0.000 0.271 9 P C -1.007 176.209 177.300 -0.140 0.000 1.216 9 P CA 0.199 63.266 63.100 -0.056 0.000 0.771 9 P CB 0.938 32.617 31.700 -0.034 0.000 0.864 10 V N 2.374 122.195 119.914 -0.155 0.000 3.167 10 V HA 0.703 4.823 4.120 0.000 0.000 0.310 10 V C -0.310 175.747 176.094 -0.063 0.000 1.207 10 V CA -0.735 61.389 62.300 -0.293 0.000 1.059 10 V CB 2.441 33.857 31.823 -0.678 0.000 1.079 10 V HN 0.489 nan 8.190 nan 0.000 0.446 11 K N 0.624 121.036 120.400 0.019 0.000 2.578 11 K HA 0.540 4.860 4.320 0.000 0.000 0.269 11 K C -2.019 174.752 176.600 0.285 0.000 0.941 11 K CA -0.735 55.681 56.287 0.215 0.000 0.847 11 K CB 2.220 34.780 32.500 0.099 0.000 1.397 11 K HN 0.632 nan 8.250 nan 0.000 0.422 12 L N 3.427 124.785 121.223 0.224 0.000 2.371 12 L HA 0.289 4.629 4.340 0.000 0.000 0.272 12 L C 0.523 177.450 176.870 0.095 0.000 1.124 12 L CA -0.466 54.436 54.840 0.103 0.000 0.816 12 L CB 0.713 42.688 42.059 -0.140 0.000 1.129 12 L HN 0.611 nan 8.230 nan 0.000 0.448 13 K N 3.538 124.004 120.400 0.111 0.000 2.548 13 K HA -0.054 4.266 4.320 0.000 0.000 0.277 13 K C -2.027 174.617 176.600 0.074 0.000 1.001 13 K CA -0.900 55.457 56.287 0.117 0.000 1.102 13 K CB 0.028 32.600 32.500 0.120 0.000 0.848 13 K HN 0.322 nan 8.250 nan 0.000 0.487 14 P HA -0.090 nan 4.420 nan 0.000 0.250 14 P C 0.441 177.767 177.300 0.043 0.000 1.198 14 P CA 0.754 63.887 63.100 0.055 0.000 1.118 14 P CB 0.037 31.769 31.700 0.053 0.000 1.208 15 G N 2.328 111.148 108.800 0.034 0.000 2.624 15 G HA2 -0.139 3.821 3.960 0.000 0.000 0.190 15 G HA3 -0.139 3.821 3.960 0.000 0.000 0.190 15 G C 0.093 175.002 174.900 0.015 0.000 1.008 15 G CA -0.492 44.624 45.100 0.027 0.000 0.731 15 G HN 0.350 nan 8.290 nan 0.000 0.478 16 M N 1.234 120.836 119.600 0.003 0.000 2.288 16 M HA 0.587 5.067 4.480 0.000 0.000 0.334 16 M C -0.305 175.957 176.300 -0.063 0.000 1.150 16 M CA -0.221 55.066 55.300 -0.022 0.000 1.118 16 M CB 1.063 33.647 32.600 -0.028 0.000 1.501 16 M HN 0.174 nan 8.290 nan 0.000 0.462 17 D N 0.232 120.595 120.400 -0.063 0.000 2.326 17 D HA 0.568 5.208 4.640 0.000 0.000 0.248 17 D C 0.129 176.292 176.300 -0.229 0.000 1.001 17 D CA -0.068 53.878 54.000 -0.091 0.000 0.961 17 D CB 1.451 42.286 40.800 0.058 0.000 1.183 17 D HN 0.707 nan 8.370 nan 0.000 0.502 18 G N 0.609 109.125 108.800 -0.473 0.000 2.732 18 G HA2 0.254 4.214 3.960 0.000 0.000 0.244 18 G HA3 0.254 4.214 3.960 0.000 0.000 0.244 18 G C -2.286 172.491 174.900 -0.204 0.000 1.226 18 G CA -0.833 43.786 45.100 -0.802 0.000 0.860 18 G HN 0.421 nan 8.290 nan 0.000 0.583 19 P HA 0.216 nan 4.420 nan 0.000 0.271 19 P C -0.515 176.914 177.300 0.215 0.000 1.220 19 P CA 0.211 63.350 63.100 0.065 0.000 0.768 19 P CB 0.612 32.354 31.700 0.070 0.000 0.848 20 K N 2.094 122.593 120.400 0.165 0.000 2.954 20 K HA 0.326 4.646 4.320 0.000 0.000 0.171 20 K C -1.025 175.638 176.600 0.104 0.000 1.079 20 K CA -0.432 55.944 56.287 0.148 0.000 0.908 20 K CB 0.901 33.476 32.500 0.125 0.000 1.142 20 K HN 0.180 nan 8.250 nan 0.000 0.613 21 V N 1.737 121.714 119.914 0.106 0.000 2.483 21 V HA 0.264 4.384 4.120 0.000 0.000 0.295 21 V C 0.326 176.471 176.094 0.086 0.000 1.035 21 V CA -1.027 61.335 62.300 0.103 0.000 0.896 21 V CB 1.547 33.441 31.823 0.118 0.000 0.986 21 V HN 0.340 nan 8.190 nan 0.000 0.447 22 K N 2.387 122.846 120.400 0.098 0.000 2.295 22 K HA 0.251 4.571 4.320 0.000 0.000 0.270 22 K C -0.102 176.535 176.600 0.062 0.000 1.011 22 K CA -0.425 55.908 56.287 0.077 0.000 0.953 22 K CB 0.845 33.400 32.500 0.091 0.000 0.956 22 K HN 0.659 nan 8.250 nan 0.000 0.477 23 Q N 2.401 122.198 119.800 -0.005 0.000 2.304 23 Q HA 0.100 4.440 4.340 0.000 0.000 0.260 23 Q C -1.251 174.756 176.000 0.012 0.000 0.965 23 Q CA -0.182 55.553 55.803 -0.114 0.000 0.898 23 Q CB 0.400 29.066 28.738 -0.120 0.000 1.196 23 Q HN 0.426 nan 8.270 nan 0.000 0.402 24 W N 4.058 125.342 121.300 -0.026 0.000 2.332 24 W HA 0.725 5.385 4.660 0.000 0.000 0.351 24 W C -2.337 174.139 176.519 -0.071 0.000 1.195 24 W CA -2.629 54.683 57.345 -0.056 0.000 1.334 24 W CB -0.551 28.858 29.460 -0.084 0.000 1.206 24 W HN 0.508 nan 8.180 nan 0.000 0.637 25 P HA 0.201 nan 4.420 nan 0.000 0.271 25 P C -0.874 176.506 177.300 0.134 0.000 1.218 25 P CA 0.121 63.282 63.100 0.103 0.000 0.780 25 P CB 1.230 32.952 31.700 0.038 0.000 0.901 26 L N 1.211 122.463 121.223 0.048 0.000 2.333 26 L HA 0.479 4.819 4.340 0.000 0.000 0.263 26 L C 0.946 177.812 176.870 -0.008 0.000 1.014 26 L CA -0.887 53.973 54.840 0.035 0.000 0.820 26 L CB 2.085 44.140 42.059 -0.007 0.000 1.352 26 L HN 0.351 nan 8.230 nan 0.000 0.421 27 T N -3.311 111.235 114.554 -0.015 0.000 2.913 27 T HA 0.108 4.458 4.350 0.000 0.000 0.297 27 T C 0.904 175.565 174.700 -0.066 0.000 1.029 27 T CA -0.440 61.644 62.100 -0.028 0.000 1.104 27 T CB 1.531 70.396 68.868 -0.005 0.000 0.964 27 T HN 0.788 nan 8.240 nan 0.000 0.532 28 E N 1.414 121.581 120.200 -0.056 0.000 2.136 28 E HA -0.357 3.993 4.350 0.000 0.000 0.208 28 E C 1.928 178.444 176.600 -0.140 0.000 1.035 28 E CA 2.476 58.830 56.400 -0.077 0.000 0.838 28 E CB -0.197 29.475 29.700 -0.048 0.000 0.748 28 E HN 0.946 nan 8.360 nan 0.000 0.459 29 E N 0.285 120.396 120.200 -0.147 0.000 2.077 29 E HA -0.222 4.128 4.350 0.000 0.000 0.193 29 E C 1.975 178.202 176.600 -0.622 0.000 0.989 29 E CA 1.220 57.451 56.400 -0.282 0.000 0.800 29 E CB -0.257 29.384 29.700 -0.099 0.000 0.746 29 E HN 0.198 nan 8.360 nan 0.000 0.452 30 K N 0.419 120.534 120.400 -0.475 0.000 2.288 30 K HA -0.003 4.317 4.320 0.000 0.000 0.201 30 K C 2.148 178.531 176.600 -0.362 0.000 1.048 30 K CA 0.951 56.933 56.287 -0.510 0.000 0.956 30 K CB 0.014 32.413 32.500 -0.168 0.000 0.746 30 K HN 0.297 nan 8.250 nan 0.000 0.461 31 I N 0.634 121.050 120.570 -0.257 0.000 2.296 31 I HA -0.181 3.989 4.170 0.000 0.000 0.242 31 I C 2.066 178.065 176.117 -0.197 0.000 1.087 31 I CA 0.798 61.992 61.300 -0.178 0.000 1.393 31 I CB -0.139 37.792 38.000 -0.114 0.000 1.093 31 I HN -0.060 nan 8.210 nan 0.000 0.421 32 K N 1.497 121.767 120.400 -0.217 0.000 2.034 32 K HA -0.205 4.115 4.320 0.000 0.000 0.214 32 K C 2.196 178.650 176.600 -0.243 0.000 1.051 32 K CA 1.956 58.127 56.287 -0.194 0.000 0.931 32 K CB -0.611 31.782 32.500 -0.180 0.000 0.715 32 K HN 0.338 nan 8.250 nan 0.000 0.446 33 A N 0.585 123.148 122.820 -0.429 0.000 1.927 33 A HA -0.219 4.101 4.320 0.000 0.000 0.220 33 A C 2.185 179.623 177.584 -0.242 0.000 1.185 33 A CA 1.747 53.510 52.037 -0.456 0.000 0.639 33 A CB -0.752 17.677 19.000 -0.951 0.000 0.820 33 A HN 0.262 nan 8.150 nan 0.000 0.451 34 L N -0.492 120.596 121.223 -0.224 0.000 2.072 34 L HA -0.107 4.233 4.340 0.000 0.000 0.205 34 L C 2.694 179.504 176.870 -0.099 0.000 1.079 34 L CA 1.394 56.151 54.840 -0.140 0.000 0.752 34 L CB -0.370 41.620 42.059 -0.115 0.000 0.906 34 L HN 0.472 nan 8.230 nan 0.000 0.436 35 V N -2.541 117.322 119.914 -0.084 0.000 2.667 35 V HA -0.176 3.944 4.120 0.000 0.000 0.252 35 V C 2.077 178.130 176.094 -0.068 0.000 1.065 35 V CA 1.536 63.804 62.300 -0.052 0.000 1.083 35 V CB -0.244 31.561 31.823 -0.029 0.000 0.692 35 V HN 0.472 nan 8.190 nan 0.000 0.468 36 E N 0.366 120.519 120.200 -0.078 0.000 2.047 36 E HA -0.156 4.194 4.350 0.000 0.000 0.191 36 E C 2.165 178.727 176.600 -0.063 0.000 0.987 36 E CA 2.044 58.407 56.400 -0.061 0.000 0.799 36 E CB -0.173 29.493 29.700 -0.056 0.000 0.752 36 E HN 0.748 nan 8.360 nan 0.000 0.449 37 I N 0.494 121.020 120.570 -0.073 0.000 2.226 37 I HA -0.304 3.866 4.170 0.000 0.000 0.245 37 I C 2.447 178.490 176.117 -0.123 0.000 1.100 37 I CA 0.733 61.990 61.300 -0.070 0.000 1.374 37 I CB -0.241 37.723 38.000 -0.061 0.000 1.057 37 I HN 0.290 nan 8.210 nan 0.000 0.413 38 C N 0.426 119.622 119.300 -0.173 0.000 2.485 38 C HA -0.063 4.397 4.460 0.000 0.000 0.277 38 C C 3.053 177.883 174.990 -0.266 0.000 1.376 38 C CA 1.093 59.923 59.018 -0.314 0.000 1.759 38 C CB -1.184 26.262 27.740 -0.489 0.000 1.970 38 C HN 0.608 nan 8.230 nan 0.000 0.509 39 T N 0.306 114.777 114.554 -0.139 0.000 2.684 39 T HA -0.255 4.095 4.350 0.000 0.000 0.267 39 T C 1.567 176.219 174.700 -0.081 0.000 1.036 39 T CA 2.109 64.163 62.100 -0.077 0.000 1.148 39 T CB -0.318 68.525 68.868 -0.042 0.000 0.863 39 T HN 0.462 nan 8.240 nan 0.000 0.436 40 E N 1.372 121.524 120.200 -0.081 0.000 2.072 40 E HA 0.031 4.381 4.350 0.000 0.000 0.191 40 E C 2.174 178.721 176.600 -0.088 0.000 0.985 40 E CA 1.136 57.498 56.400 -0.063 0.000 0.801 40 E CB -0.568 29.108 29.700 -0.041 0.000 0.750 40 E HN 0.637 nan 8.360 nan 0.000 0.452 41 M N -0.102 119.413 119.600 -0.142 0.000 2.549 41 M HA -0.064 4.415 4.480 0.000 0.000 0.260 41 M C 2.040 178.235 176.300 -0.175 0.000 1.076 41 M CA 1.130 56.315 55.300 -0.193 0.000 1.090 41 M CB -0.086 32.339 32.600 -0.291 0.000 1.418 41 M HN 0.127 nan 8.290 nan 0.000 0.486 42 E N 1.243 121.355 120.200 -0.147 0.000 2.033 42 E HA -0.130 4.220 4.350 0.000 0.000 0.189 42 E C 1.812 178.381 176.600 -0.051 0.000 0.979 42 E CA 1.014 57.364 56.400 -0.084 0.000 0.802 42 E CB 0.216 29.894 29.700 -0.035 0.000 0.763 42 E HN 0.339 nan 8.360 nan 0.000 0.449 43 K N 0.181 120.554 120.400 -0.045 0.000 2.160 43 K HA -0.211 4.109 4.320 0.000 0.000 0.206 43 K C 2.053 178.637 176.600 -0.026 0.000 1.047 43 K CA 1.684 57.954 56.287 -0.028 0.000 0.930 43 K CB -0.034 32.452 32.500 -0.023 0.000 0.720 43 K HN 0.121 nan 8.250 nan 0.000 0.450 44 E N -1.120 119.056 120.200 -0.039 0.000 2.230 44 E HA -0.002 4.348 4.350 0.000 0.000 0.192 44 E C 0.643 177.226 176.600 -0.030 0.000 0.987 44 E CA 0.699 57.082 56.400 -0.029 0.000 0.841 44 E CB 0.576 30.256 29.700 -0.034 0.000 0.783 44 E HN 0.431 nan 8.360 nan 0.000 0.481 45 G N 0.699 109.469 108.800 -0.050 0.000 2.164 45 G HA2 -0.283 3.677 3.960 0.000 0.000 0.212 45 G HA3 -0.283 3.677 3.960 0.000 0.000 0.212 45 G C 0.583 175.453 174.900 -0.050 0.000 1.031 45 G CA 0.505 45.582 45.100 -0.038 0.000 0.730 45 G HN 0.204 nan 8.290 nan 0.000 0.501 46 K N -0.449 119.884 120.400 -0.112 0.000 2.276 46 K HA 0.396 4.716 4.320 0.000 0.000 0.198 46 K C 1.332 177.821 176.600 -0.185 0.000 1.052 46 K CA 1.146 57.343 56.287 -0.150 0.000 0.984 46 K CB 0.487 32.784 32.500 -0.337 0.000 0.836 46 K HN 0.780 nan 8.250 nan 0.000 0.490 47 I N -1.737 118.693 120.570 -0.233 0.000 2.545 47 I HA 0.448 4.618 4.170 0.000 0.000 0.292 47 I C -0.975 175.093 176.117 -0.083 0.000 1.040 47 I CA -0.801 60.351 61.300 -0.248 0.000 1.068 47 I CB 2.347 40.112 38.000 -0.392 0.000 1.251 47 I HN -0.223 nan 8.210 nan 0.000 0.424 48 S N 4.334 120.021 115.700 -0.022 0.000 2.593 48 S HA 0.439 4.909 4.470 0.000 0.000 0.297 48 S C -0.411 174.218 174.600 0.048 0.000 1.112 48 S CA -0.814 57.396 58.200 0.017 0.000 1.043 48 S CB 1.808 64.996 63.200 -0.021 0.000 1.054 48 S HN 0.665 nan 8.310 nan 0.000 0.516 49 K N 2.068 122.454 120.400 -0.024 0.000 2.205 49 K HA 0.538 4.858 4.320 0.000 0.000 0.279 49 K C -0.322 176.137 176.600 -0.234 0.000 1.027 49 K CA -0.378 55.758 56.287 -0.251 0.000 0.932 49 K CB 0.234 32.577 32.500 -0.262 0.000 1.032 49 K HN 0.679 nan 8.250 nan 0.000 0.466 50 I N -0.782 119.601 120.570 -0.311 0.000 3.457 50 I HA 0.776 4.946 4.170 0.000 0.000 0.307 50 I C -0.051 175.927 176.117 -0.232 0.000 1.138 50 I CA -1.154 60.014 61.300 -0.220 0.000 0.974 50 I CB 1.954 39.845 38.000 -0.182 0.000 1.324 50 I HN 0.656 nan 8.210 nan 0.000 0.485 51 G N -0.253 108.443 108.800 -0.174 0.000 3.135 51 G HA2 0.563 4.523 3.960 0.000 0.000 0.278 51 G HA3 0.563 4.523 3.960 0.000 0.000 0.278 51 G C -2.455 172.364 174.900 -0.135 0.000 1.302 51 G CA -0.800 44.206 45.100 -0.157 0.000 0.880 51 G HN 0.464 nan 8.290 nan 0.000 0.574 52 P HA -0.047 nan 4.420 nan 0.000 0.220 52 P C 0.936 178.171 177.300 -0.108 0.000 1.148 52 P CA 1.219 64.255 63.100 -0.106 0.000 0.803 52 P CB 0.119 31.765 31.700 -0.090 0.000 0.782 53 E N -0.184 119.954 120.200 -0.102 0.000 2.396 53 E HA -0.138 4.212 4.350 0.000 0.000 0.200 53 E C 0.981 177.510 176.600 -0.119 0.000 1.023 53 E CA 0.531 56.871 56.400 -0.100 0.000 0.857 53 E CB -1.211 28.439 29.700 -0.084 0.000 0.775 53 E HN 0.216 nan 8.360 nan 0.000 0.525 54 N N 1.323 119.948 118.700 -0.124 0.000 2.462 54 N HA 0.082 4.822 4.740 0.000 0.000 0.242 54 N C -1.850 173.544 175.510 -0.193 0.000 1.010 54 N CA -2.294 50.675 53.050 -0.135 0.000 0.939 54 N CB 1.030 39.468 38.487 -0.082 0.000 1.127 54 N HN -0.144 nan 8.380 nan 0.000 0.509 55 P HA -0.028 nan 4.420 nan 0.000 0.234 55 P C -0.558 176.507 177.300 -0.391 0.000 1.167 55 P CA 0.744 63.580 63.100 -0.439 0.000 0.763 55 P CB 0.012 31.357 31.700 -0.592 0.000 0.835 56 Y N 0.364 120.668 120.300 0.007 0.000 2.387 56 Y HA 0.556 5.106 4.550 -0.000 0.000 0.330 56 Y C 0.749 176.667 175.900 0.030 0.000 1.133 56 Y CA -0.996 57.126 58.100 0.037 0.000 1.152 56 Y CB 0.793 39.301 38.460 0.081 0.000 1.215 56 Y HN -0.180 nan 8.280 nan 0.000 0.466 57 N N -0.493 118.338 118.700 0.219 0.000 2.367 57 N HA 0.580 5.320 4.740 0.000 0.000 0.278 57 N C -1.780 173.819 175.510 0.150 0.000 1.117 57 N CA -0.449 52.690 53.050 0.149 0.000 0.867 57 N CB 1.751 40.284 38.487 0.076 0.000 1.649 57 N HN 0.558 nan 8.380 nan 0.000 0.479 58 T N 2.267 116.910 114.554 0.149 0.000 2.876 58 T HA 0.561 4.911 4.350 0.000 0.000 0.289 58 T C -2.761 171.918 174.700 -0.035 0.000 1.014 58 T CA -1.058 61.090 62.100 0.081 0.000 0.986 58 T CB 1.993 70.928 68.868 0.112 0.000 1.021 58 T HN 0.293 nan 8.240 nan 0.000 0.458 59 P HA 0.316 nan 4.420 nan 0.000 0.272 59 P C -0.975 176.074 177.300 -0.417 0.000 1.223 59 P CA -0.478 62.358 63.100 -0.439 0.000 0.784 59 P CB 0.485 31.705 31.700 -0.800 0.000 0.923 60 V N 0.514 120.163 119.914 -0.441 0.000 2.709 60 V HA 0.829 4.949 4.120 0.000 0.000 0.308 60 V C -0.773 175.223 176.094 -0.163 0.000 1.062 60 V CA -0.775 61.360 62.300 -0.275 0.000 0.901 60 V CB 1.442 33.097 31.823 -0.281 0.000 1.003 60 V HN 0.492 nan 8.190 nan 0.000 0.425 61 F N 2.201 121.979 119.950 -0.286 0.000 2.900 61 F HA 1.088 5.615 4.527 0.000 0.000 0.375 61 F C -0.161 175.598 175.800 -0.069 0.000 1.258 61 F CA -1.967 55.946 58.000 -0.146 0.000 1.094 61 F CB 0.914 39.911 39.000 -0.005 0.000 1.505 61 F HN 1.004 nan 8.300 nan 0.000 0.510 62 A N 0.525 123.241 122.820 -0.172 0.000 2.549 62 A HA 0.799 5.119 4.320 0.000 0.000 0.297 62 A C -1.368 176.252 177.584 0.060 0.000 1.061 62 A CA -0.558 51.382 52.037 -0.161 0.000 0.690 62 A CB 1.439 20.441 19.000 0.004 0.000 1.287 62 A HN 1.190 nan 8.150 nan 0.000 0.402 63 I N -1.389 119.196 120.570 0.024 0.000 2.582 63 I HA 0.558 4.728 4.170 0.000 0.000 0.292 63 I C -0.557 175.484 176.117 -0.127 0.000 1.066 63 I CA -0.925 60.385 61.300 0.016 0.000 1.053 63 I CB 2.149 40.102 38.000 -0.077 0.000 1.241 63 I HN 0.507 nan 8.210 nan 0.000 0.421 64 K N 4.522 124.627 120.400 -0.492 0.000 2.402 64 K HA 0.075 4.395 4.320 0.000 0.000 0.285 64 K C 0.711 177.139 176.600 -0.286 0.000 1.054 64 K CA -0.119 55.833 56.287 -0.558 0.000 1.001 64 K CB 1.122 33.156 32.500 -0.776 0.000 0.946 64 K HN 0.582 nan 8.250 nan 0.000 0.473 65 K N 2.404 122.672 120.400 -0.219 0.000 2.280 65 K HA -0.162 4.158 4.320 0.000 0.000 0.202 65 K C 0.225 176.731 176.600 -0.158 0.000 1.047 65 K CA 1.653 57.838 56.287 -0.169 0.000 0.942 65 K CB 0.255 32.662 32.500 -0.155 0.000 0.739 65 K HN 0.366 nan 8.250 nan 0.000 0.457 66 K N -1.198 119.096 120.400 -0.176 0.000 1.791 66 K HA 0.155 4.475 4.320 0.000 0.000 0.260 66 K C -1.560 174.961 176.600 -0.132 0.000 0.699 66 K CA -0.602 55.611 56.287 -0.124 0.000 0.474 66 K CB 0.712 33.114 32.500 -0.163 0.000 2.095 66 K HN -0.194 nan 8.250 nan 0.000 0.693 67 D N 1.575 121.927 120.400 -0.080 0.000 2.498 67 D HA 0.141 4.781 4.640 0.000 0.000 0.229 67 D C -0.897 175.338 176.300 -0.108 0.000 1.188 67 D CA 0.572 54.528 54.000 -0.074 0.000 1.028 67 D CB 0.420 41.213 40.800 -0.011 0.000 1.087 67 D HN 0.262 nan 8.370 nan 0.000 0.510 68 S N -0.239 115.362 115.700 -0.165 0.000 2.638 68 S HA 0.356 4.826 4.470 0.000 0.000 0.274 68 S C 1.037 175.511 174.600 -0.210 0.000 1.157 68 S CA -0.522 57.576 58.200 -0.170 0.000 0.826 68 S CB 1.683 64.768 63.200 -0.191 0.000 1.139 68 S HN 0.310 nan 8.310 nan 0.000 0.474 69 T N -0.523 113.943 114.554 -0.146 0.000 3.037 69 T HA 0.322 4.672 4.350 0.000 0.000 0.252 69 T C 0.393 175.025 174.700 -0.114 0.000 1.073 69 T CA 0.091 62.125 62.100 -0.111 0.000 1.091 69 T CB -0.101 68.761 68.868 -0.010 0.000 0.935 69 T HN 0.277 nan 8.240 nan 0.000 0.488 70 K N 1.908 122.236 120.400 -0.119 0.000 2.402 70 K HA 0.166 4.486 4.320 0.000 0.000 0.285 70 K C -1.072 175.440 176.600 -0.147 0.000 1.054 70 K CA -0.215 56.037 56.287 -0.058 0.000 1.001 70 K CB 0.072 32.542 32.500 -0.050 0.000 0.946 70 K HN 0.468 nan 8.250 nan 0.000 0.473 71 W N 2.868 124.142 121.300 -0.043 0.000 2.316 71 W HA 0.287 4.947 4.660 -0.000 0.000 0.321 71 W C 0.983 177.459 176.519 -0.073 0.000 1.203 71 W CA -0.391 56.918 57.345 -0.060 0.000 1.214 71 W CB 0.783 30.209 29.460 -0.057 0.000 1.169 71 W HN 0.200 nan 8.180 nan 0.000 0.561 72 R N 3.350 123.925 120.500 0.125 0.000 2.310 72 R HA 0.180 4.520 4.340 0.000 0.000 0.324 72 R C -0.120 176.170 176.300 -0.017 0.000 0.955 72 R CA -0.951 55.165 56.100 0.027 0.000 0.830 72 R CB 1.028 31.299 30.300 -0.048 0.000 1.154 72 R HN 0.479 nan 8.270 nan 0.000 0.458 73 K N 3.964 124.350 120.400 -0.024 0.000 2.447 73 K HA 0.008 4.328 4.320 0.000 0.000 0.281 73 K C -1.023 175.483 176.600 -0.157 0.000 1.031 73 K CA -0.010 56.214 56.287 -0.106 0.000 1.019 73 K CB 0.461 32.909 32.500 -0.088 0.000 0.918 73 K HN 0.224 nan 8.250 nan 0.000 0.476 74 L N 6.056 127.112 121.223 -0.278 0.000 2.372 74 L HA 0.285 4.625 4.340 0.000 0.000 0.273 74 L C -1.353 175.386 176.870 -0.218 0.000 0.989 74 L CA -0.571 54.117 54.840 -0.254 0.000 0.841 74 L CB 1.882 43.694 42.059 -0.413 0.000 1.225 74 L HN 0.431 nan 8.230 nan 0.000 0.414 75 V N 3.751 123.487 119.914 -0.298 0.000 2.368 75 V HA 0.185 4.305 4.120 0.000 0.000 0.266 75 V C 0.213 176.041 176.094 -0.444 0.000 1.045 75 V CA -0.680 61.298 62.300 -0.537 0.000 0.899 75 V CB 1.157 32.354 31.823 -1.044 0.000 1.006 75 V HN 0.665 nan 8.190 nan 0.000 0.470 76 D N 4.406 124.691 120.400 -0.191 0.000 2.598 76 D HA 0.003 4.643 4.640 0.000 0.000 0.231 76 D C 0.689 176.977 176.300 -0.020 0.000 1.127 76 D CA -0.024 53.980 54.000 0.008 0.000 1.126 76 D CB -0.194 40.703 40.800 0.162 0.000 1.124 76 D HN 0.409 nan 8.370 nan 0.000 0.485 77 F N 1.146 121.133 119.950 0.062 0.000 2.805 77 F HA 0.122 4.649 4.527 0.000 0.000 0.301 77 F C 2.169 177.988 175.800 0.031 0.000 1.196 77 F CA -0.055 57.974 58.000 0.048 0.000 1.439 77 F CB -0.307 38.739 39.000 0.077 0.000 1.117 77 F HN 0.223 nan 8.300 nan 0.000 0.581 78 R N 0.667 121.262 120.500 0.158 0.000 2.190 78 R HA -0.294 4.046 4.340 0.000 0.000 0.255 78 R C 2.187 178.507 176.300 0.033 0.000 1.143 78 R CA 2.225 58.352 56.100 0.046 0.000 0.965 78 R CB -0.263 30.012 30.300 -0.042 0.000 0.889 78 R HN 0.182 nan 8.270 nan 0.000 0.448 79 E N -0.627 119.614 120.200 0.068 0.000 2.051 79 E HA -0.103 4.247 4.350 0.000 0.000 0.189 79 E C 1.651 178.270 176.600 0.032 0.000 0.979 79 E CA 0.879 57.302 56.400 0.039 0.000 0.803 79 E CB -0.269 29.465 29.700 0.057 0.000 0.761 79 E HN 0.225 nan 8.360 nan 0.000 0.451 80 L N 1.118 122.394 121.223 0.088 0.000 2.046 80 L HA -0.135 4.205 4.340 0.000 0.000 0.208 80 L C 1.471 178.384 176.870 0.071 0.000 1.077 80 L CA 1.795 56.656 54.840 0.034 0.000 0.747 80 L CB -0.957 41.106 42.059 0.006 0.000 0.896 80 L HN 0.116 nan 8.230 nan 0.000 0.432 81 N N 0.356 119.113 118.700 0.095 0.000 2.069 81 N HA -0.250 4.490 4.740 0.000 0.000 0.191 81 N C 1.866 177.257 175.510 -0.198 0.000 1.031 81 N CA 1.599 54.637 53.050 -0.020 0.000 0.852 81 N CB -0.310 38.127 38.487 -0.083 0.000 1.018 81 N HN 0.410 nan 8.380 nan 0.000 0.423 82 K N 0.902 121.212 120.400 -0.150 0.000 2.211 82 K HA -0.014 4.306 4.320 0.000 0.000 0.204 82 K C 1.705 178.242 176.600 -0.106 0.000 1.047 82 K CA 1.108 57.297 56.287 -0.163 0.000 0.935 82 K CB 0.168 32.616 32.500 -0.088 0.000 0.728 82 K HN 0.090 nan 8.250 nan 0.000 0.452 83 R N -0.752 119.712 120.500 -0.059 0.000 2.282 83 R HA 0.109 4.449 4.340 0.000 0.000 0.195 83 R C 0.007 176.325 176.300 0.031 0.000 0.909 83 R CA 0.187 56.267 56.100 -0.032 0.000 1.039 83 R CB 0.553 30.803 30.300 -0.084 0.000 1.015 83 R HN 0.006 nan 8.270 nan 0.000 0.513 84 T N 2.836 117.452 114.554 0.102 0.000 2.930 84 T HA -0.014 4.336 4.350 0.000 0.000 0.306 84 T C 0.121 174.994 174.700 0.289 0.000 1.045 84 T CA -0.183 62.097 62.100 0.299 0.000 1.134 84 T CB 0.925 70.110 68.868 0.529 0.000 0.961 84 T HN 0.239 nan 8.240 nan 0.000 0.545 85 Q N 0.935 120.964 119.800 0.381 0.000 2.394 85 Q HA 0.143 4.483 4.340 0.000 0.000 0.303 85 Q C 0.033 176.406 176.000 0.621 0.000 1.117 85 Q CA -0.002 56.033 55.803 0.387 0.000 0.966 85 Q CB -0.106 28.791 28.738 0.266 0.000 1.275 85 Q HN 0.753 nan 8.270 nan 0.000 0.429 86 D N 2.815 123.531 120.400 0.526 0.000 2.368 86 D HA 0.273 4.913 4.640 0.000 0.000 0.268 86 D C -0.072 176.474 176.300 0.410 0.000 1.298 86 D CA 0.272 54.556 54.000 0.472 0.000 0.938 86 D CB -0.829 40.048 40.800 0.128 0.000 1.101 86 D HN 0.654 nan 8.370 nan 0.000 0.509 87 F N -1.707 118.391 119.950 0.247 0.000 3.227 87 F HA 0.181 4.708 4.527 0.000 0.000 0.341 87 F C 0.915 176.790 175.800 0.126 0.000 1.276 87 F CA -0.975 57.073 58.000 0.081 0.000 0.892 87 F CB -0.578 38.456 39.000 0.056 0.000 1.644 87 F HN 0.413 nan 8.300 nan 0.000 0.488 88 W N 1.104 122.075 121.300 -0.549 0.000 3.139 88 W HA 0.503 5.163 4.660 -0.000 0.000 0.260 88 W C 0.803 177.215 176.519 -0.178 0.000 1.312 88 W CA 0.854 57.920 57.345 -0.464 0.000 1.606 88 W CB -0.181 29.008 29.460 -0.451 0.000 1.118 88 W HN 0.113 nan 8.180 nan 0.000 0.675 89 E N 0.244 120.051 120.200 -0.654 0.000 2.367 89 E HA -0.019 4.331 4.350 0.000 0.000 0.204 89 E C 2.036 178.478 176.600 -0.262 0.000 0.840 89 E CA 0.301 56.392 56.400 -0.515 0.000 1.051 89 E CB 0.245 29.487 29.700 -0.763 0.000 1.051 89 E HN 0.134 nan 8.360 nan 0.000 0.509 90 V N 1.180 120.969 119.914 -0.209 0.000 2.446 90 V HA -0.119 4.001 4.120 0.000 0.000 0.244 90 V C 1.685 177.783 176.094 0.008 0.000 1.039 90 V CA 1.440 63.692 62.300 -0.080 0.000 1.045 90 V CB 0.006 31.805 31.823 -0.040 0.000 0.681 90 V HN 0.092 nan 8.190 nan 0.000 0.459 91 Q N -0.837 119.018 119.800 0.093 0.000 2.392 91 Q HA 0.302 4.642 4.340 0.000 0.000 0.219 91 Q C 0.759 176.818 176.000 0.098 0.000 0.895 91 Q CA 0.157 56.035 55.803 0.124 0.000 0.929 91 Q CB 0.116 28.992 28.738 0.231 0.000 1.077 91 Q HN 0.440 nan 8.270 nan 0.000 0.532 92 L N 0.417 121.677 121.223 0.061 0.000 2.490 92 L HA 0.066 4.406 4.340 0.000 0.000 0.274 92 L C 1.084 177.971 176.870 0.029 0.000 1.201 92 L CA 0.367 55.226 54.840 0.033 0.000 0.869 92 L CB 0.777 42.832 42.059 -0.007 0.000 1.123 92 L HN 0.316 nan 8.230 nan 0.000 0.484 93 G N 5.168 113.993 108.800 0.042 0.000 2.656 93 G HA2 0.091 4.051 3.960 0.000 0.000 0.211 93 G HA3 0.091 4.051 3.960 0.000 0.000 0.211 93 G C 0.736 175.671 174.900 0.059 0.000 1.137 93 G CA -0.383 44.741 45.100 0.039 0.000 0.802 93 G HN 0.561 nan 8.290 nan 0.000 0.527 94 I N 3.724 124.350 120.570 0.093 0.000 2.872 94 I HA 0.067 4.237 4.170 0.000 0.000 0.287 94 I C -1.521 174.681 176.117 0.143 0.000 1.197 94 I CA -1.049 60.342 61.300 0.153 0.000 1.390 94 I CB 0.224 38.382 38.000 0.263 0.000 1.400 94 I HN 0.082 nan 8.210 nan 0.000 0.544 95 P HA 0.101 nan 4.420 nan 0.000 0.277 95 P C -0.787 176.592 177.300 0.131 0.000 1.240 95 P CA -0.298 62.865 63.100 0.105 0.000 0.798 95 P CB 0.685 32.420 31.700 0.059 0.000 0.979 96 H N 3.537 122.597 119.070 -0.017 0.000 2.846 96 H HA 0.221 4.777 4.556 -0.000 0.000 0.278 96 H C -1.724 173.512 175.328 -0.154 0.000 1.117 96 H CA -2.242 53.706 56.048 -0.167 0.000 1.406 96 H CB -0.212 29.466 29.762 -0.139 0.000 1.445 96 H HN 0.171 nan 8.280 nan 0.000 0.469 97 P HA 0.017 nan 4.420 nan 0.000 0.257 97 P C 0.544 177.569 177.300 -0.458 0.000 1.227 97 P CA 0.062 62.971 63.100 -0.318 0.000 0.981 97 P CB 0.285 31.854 31.700 -0.219 0.000 1.044 98 A N 3.999 126.641 122.820 -0.297 0.000 2.148 98 A HA -0.121 4.199 4.320 0.000 0.000 0.222 98 A C 2.100 179.537 177.584 -0.244 0.000 1.161 98 A CA 1.860 53.742 52.037 -0.258 0.000 0.662 98 A CB -1.036 17.898 19.000 -0.110 0.000 0.799 98 A HN 0.556 nan 8.150 nan 0.000 0.466 99 G N -1.395 107.278 108.800 -0.212 0.000 3.088 99 G HA2 0.215 4.175 3.960 0.000 0.000 0.217 99 G HA3 0.215 4.175 3.960 0.000 0.000 0.217 99 G C 1.136 175.946 174.900 -0.150 0.000 1.159 99 G CA 0.559 45.570 45.100 -0.149 0.000 0.760 99 G HN 0.417 nan 8.290 nan 0.000 0.550 100 L N 1.728 122.827 121.223 -0.207 0.000 2.191 100 L HA 0.028 4.368 4.340 0.000 0.000 0.212 100 L C 2.635 179.430 176.870 -0.126 0.000 1.103 100 L CA 2.057 56.810 54.840 -0.145 0.000 0.769 100 L CB -0.394 41.560 42.059 -0.174 0.000 0.908 100 L HN 0.419 nan 8.230 nan 0.000 0.438 101 K N -1.324 118.980 120.400 -0.160 0.000 2.365 101 K HA -0.092 4.228 4.320 0.000 0.000 0.199 101 K C 1.763 178.259 176.600 -0.173 0.000 1.045 101 K CA 1.095 57.297 56.287 -0.141 0.000 0.962 101 K CB -0.240 32.185 32.500 -0.124 0.000 0.759 101 K HN 0.244 nan 8.250 nan 0.000 0.469 102 K N 0.929 121.245 120.400 -0.140 0.000 2.314 102 K HA 0.079 4.399 4.320 0.000 0.000 0.198 102 K C 0.227 176.762 176.600 -0.108 0.000 1.045 102 K CA 0.135 56.350 56.287 -0.119 0.000 0.988 102 K CB 0.227 32.673 32.500 -0.091 0.000 0.783 102 K HN 0.038 nan 8.250 nan 0.000 0.484 103 K N 1.478 121.821 120.400 -0.094 0.000 2.344 103 K HA -0.094 4.226 4.320 0.000 0.000 0.260 103 K C 1.079 177.632 176.600 -0.079 0.000 0.988 103 K CA 0.408 56.660 56.287 -0.059 0.000 0.909 103 K CB 0.598 33.086 32.500 -0.020 0.000 0.968 103 K HN -0.093 nan 8.250 nan 0.000 0.505 104 K N 0.743 121.119 120.400 -0.041 0.000 2.005 104 K HA -0.021 4.299 4.320 0.000 0.000 0.206 104 K C 0.162 176.792 176.600 0.050 0.000 1.044 104 K CA 1.132 57.400 56.287 -0.032 0.000 0.942 104 K CB 0.137 32.620 32.500 -0.028 0.000 0.727 104 K HN 0.415 nan 8.250 nan 0.000 0.439 105 S N 0.046 115.739 115.700 -0.012 0.000 2.501 105 S HA 0.603 5.074 4.470 0.000 0.000 0.301 105 S C -1.300 173.207 174.600 -0.155 0.000 1.096 105 S CA -0.981 57.116 58.200 -0.170 0.000 1.063 105 S CB 2.297 65.129 63.200 -0.613 0.000 1.042 105 S HN 0.045 nan 8.310 nan 0.000 0.494 106 V N 2.117 121.941 119.914 -0.149 0.000 2.709 106 V HA 0.584 4.704 4.120 0.000 0.000 0.308 106 V C -0.346 175.813 176.094 0.108 0.000 1.062 106 V CA -0.728 61.609 62.300 0.062 0.000 0.901 106 V CB 2.221 34.095 31.823 0.085 0.000 1.003 106 V HN 0.938 nan 8.190 nan 0.000 0.425 107 T N 2.896 117.594 114.554 0.241 0.000 2.855 107 T HA 0.630 4.980 4.350 0.000 0.000 0.281 107 T C -0.381 174.466 174.700 0.245 0.000 1.007 107 T CA -0.543 61.690 62.100 0.222 0.000 1.009 107 T CB 1.891 70.894 68.868 0.224 0.000 0.983 107 T HN 0.391 nan 8.240 nan 0.000 0.455 108 V N 3.594 123.641 119.914 0.221 0.000 2.407 108 V HA 0.476 4.596 4.120 0.000 0.000 0.278 108 V C -0.507 175.595 176.094 0.013 0.000 1.037 108 V CA -0.758 61.637 62.300 0.157 0.000 0.900 108 V CB 1.100 33.080 31.823 0.261 0.000 0.983 108 V HN 0.622 nan 8.190 nan 0.000 0.459 109 L N 4.462 125.625 121.223 -0.100 0.000 2.343 109 L HA 0.587 4.927 4.340 0.000 0.000 0.278 109 L C -0.495 176.311 176.870 -0.107 0.000 0.996 109 L CA -0.141 54.647 54.840 -0.086 0.000 0.831 109 L CB 1.536 43.546 42.059 -0.082 0.000 1.232 109 L HN 0.698 nan 8.230 nan 0.000 0.413 110 D N 3.523 123.874 120.400 -0.080 0.000 2.277 110 D HA 0.351 4.991 4.640 0.000 0.000 0.249 110 D C 0.297 176.552 176.300 -0.075 0.000 1.134 110 D CA 0.111 54.068 54.000 -0.072 0.000 0.863 110 D CB 1.416 42.174 40.800 -0.071 0.000 1.143 110 D HN 0.371 nan 8.370 nan 0.000 0.458 111 V N 1.505 121.375 119.914 -0.072 0.000 3.399 111 V HA 0.423 4.543 4.120 0.000 0.000 0.357 111 V C 1.271 177.281 176.094 -0.141 0.000 1.480 111 V CA 0.319 62.554 62.300 -0.109 0.000 1.263 111 V CB 0.386 32.136 31.823 -0.123 0.000 1.103 111 V HN 0.464 nan 8.190 nan 0.000 0.533 112 G N 1.109 109.877 108.800 -0.053 0.000 2.422 112 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 112 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 112 G C 0.694 175.431 174.900 -0.272 0.000 1.140 112 G CA 1.227 46.360 45.100 0.056 0.000 0.775 112 G HN 0.615 nan 8.290 nan 0.000 0.545 113 D N 0.495 120.683 120.400 -0.353 0.000 2.407 113 D HA 0.215 4.855 4.640 0.000 0.000 0.234 113 D C 2.012 177.998 176.300 -0.524 0.000 1.029 113 D CA 0.685 54.356 54.000 -0.549 0.000 0.937 113 D CB 0.125 40.815 40.800 -0.184 0.000 0.882 113 D HN 0.376 nan 8.370 nan 0.000 0.531 114 A N -0.857 121.663 122.820 -0.500 0.000 2.390 114 A HA 0.122 4.442 4.320 0.000 0.000 0.232 114 A C 0.976 178.043 177.584 -0.862 0.000 1.233 114 A CA -0.279 51.452 52.037 -0.509 0.000 0.907 114 A CB -0.151 18.614 19.000 -0.392 0.000 0.967 114 A HN 0.248 nan 8.150 nan 0.000 0.512 115 Y N -1.668 118.180 120.300 -0.752 0.000 2.519 115 Y HA 0.015 4.565 4.550 -0.000 0.000 0.287 115 Y C 1.517 177.263 175.900 -0.257 0.000 1.128 115 Y CA 0.667 58.382 58.100 -0.642 0.000 1.282 115 Y CB 0.028 38.252 38.460 -0.392 0.000 1.027 115 Y HN 0.395 nan 8.280 nan 0.000 0.551 116 F N -0.293 119.649 119.950 -0.013 0.000 2.325 116 F HA -0.174 4.353 4.527 0.000 0.000 0.299 116 F C 2.547 178.368 175.800 0.034 0.000 1.090 116 F CA 0.753 58.786 58.000 0.055 0.000 1.392 116 F CB -1.453 37.588 39.000 0.068 0.000 1.053 116 F HN 0.012 nan 8.300 nan 0.000 0.521 117 S N -0.558 115.223 115.700 0.136 0.000 2.441 117 S HA -0.136 4.334 4.470 0.000 0.000 0.242 117 S C 0.757 175.448 174.600 0.151 0.000 1.018 117 S CA 0.727 58.998 58.200 0.120 0.000 0.988 117 S CB -1.148 62.102 63.200 0.084 0.000 0.778 117 S HN 0.016 nan 8.310 nan 0.000 0.498 118 V N 3.439 123.449 119.914 0.160 0.000 2.384 118 V HA 0.426 4.546 4.120 0.000 0.000 0.287 118 V C -2.559 173.649 176.094 0.190 0.000 1.020 118 V CA -2.373 60.040 62.300 0.189 0.000 0.850 118 V CB 1.302 33.266 31.823 0.235 0.000 0.987 118 V HN 0.073 nan 8.190 nan 0.000 0.436 119 P HA 0.103 nan 4.420 nan 0.000 0.266 119 P C -0.661 176.729 177.300 0.151 0.000 1.195 119 P CA -0.125 63.059 63.100 0.140 0.000 0.768 119 P CB 0.553 32.319 31.700 0.109 0.000 0.838 120 L N 3.009 124.321 121.223 0.149 0.000 2.309 120 L HA 0.367 4.707 4.340 0.000 0.000 0.282 120 L C 0.086 177.025 176.870 0.114 0.000 1.036 120 L CA -0.663 54.266 54.840 0.149 0.000 0.806 120 L CB 0.699 42.851 42.059 0.155 0.000 1.220 120 L HN 0.271 nan 8.230 nan 0.000 0.429 121 D N 2.153 122.613 120.400 0.100 0.000 2.703 121 D HA -0.170 4.470 4.640 0.000 0.000 0.225 121 D C 0.997 177.355 176.300 0.097 0.000 1.119 121 D CA 0.887 54.939 54.000 0.087 0.000 0.845 121 D CB 0.839 41.685 40.800 0.077 0.000 1.182 121 D HN 0.721 nan 8.370 nan 0.000 0.493 122 E N 1.522 121.761 120.200 0.066 0.000 2.204 122 E HA -0.145 4.205 4.350 0.000 0.000 0.194 122 E C 0.740 177.355 176.600 0.025 0.000 0.989 122 E CA 1.095 57.520 56.400 0.042 0.000 0.824 122 E CB 0.225 29.943 29.700 0.030 0.000 0.756 122 E HN 0.495 nan 8.360 nan 0.000 0.477 123 D N -1.328 119.103 120.400 0.051 0.000 2.349 123 D HA -0.021 4.619 4.640 0.000 0.000 0.214 123 D C 0.498 176.782 176.300 -0.027 0.000 1.063 123 D CA 0.116 54.126 54.000 0.017 0.000 0.847 123 D CB 0.288 41.124 40.800 0.060 0.000 0.933 123 D HN 0.202 nan 8.370 nan 0.000 0.513 124 F N 1.075 120.939 119.950 -0.145 0.000 2.720 124 F HA 0.191 4.718 4.527 -0.000 0.000 0.301 124 F C 2.042 177.653 175.800 -0.315 0.000 1.103 124 F CA -0.042 57.846 58.000 -0.187 0.000 1.291 124 F CB 0.285 39.255 39.000 -0.051 0.000 1.086 124 F HN -0.288 nan 8.300 nan 0.000 0.592 125 R N 1.146 121.563 120.500 -0.138 0.000 2.103 125 R HA -0.226 4.114 4.340 0.000 0.000 0.242 125 R C 2.267 178.421 176.300 -0.243 0.000 1.142 125 R CA 2.231 58.261 56.100 -0.117 0.000 0.960 125 R CB -0.511 29.765 30.300 -0.039 0.000 0.858 125 R HN 0.354 nan 8.270 nan 0.000 0.439 126 K N -0.174 119.984 120.400 -0.403 0.000 2.152 126 K HA -0.185 4.135 4.320 0.000 0.000 0.206 126 K C 1.391 177.840 176.600 -0.252 0.000 1.048 126 K CA 1.666 57.772 56.287 -0.303 0.000 0.933 126 K CB -0.407 31.920 32.500 -0.288 0.000 0.721 126 K HN 0.200 nan 8.250 nan 0.000 0.447 127 Y N 2.752 122.826 120.300 -0.377 0.000 2.421 127 Y HA -0.086 4.464 4.550 0.000 0.000 0.292 127 Y C 2.452 178.196 175.900 -0.259 0.000 1.136 127 Y CA 1.234 59.012 58.100 -0.536 0.000 1.255 127 Y CB -1.082 36.818 38.460 -0.933 0.000 0.991 127 Y HN 0.329 nan 8.280 nan 0.000 0.552 128 T N -2.048 112.469 114.554 -0.061 0.000 3.160 128 T HA 0.377 4.727 4.350 0.000 0.000 0.257 128 T C 0.913 175.908 174.700 0.491 0.000 1.147 128 T CA 0.153 62.376 62.100 0.205 0.000 1.064 128 T CB -0.686 68.293 68.868 0.186 0.000 0.949 128 T HN 0.238 nan 8.240 nan 0.000 0.526 129 A N 1.761 124.751 122.820 0.284 0.000 2.462 129 A HA 0.568 4.888 4.320 0.000 0.000 0.243 129 A C -0.092 177.659 177.584 0.279 0.000 1.076 129 A CA -0.593 51.563 52.037 0.198 0.000 0.773 129 A CB -0.369 18.683 19.000 0.087 0.000 1.010 129 A HN 0.749 nan 8.150 nan 0.000 0.493 130 F N -1.075 118.925 119.950 0.083 0.000 2.662 130 F HA 0.773 5.300 4.527 0.000 0.000 0.312 130 F C -0.520 175.287 175.800 0.011 0.000 1.113 130 F CA -0.823 57.191 58.000 0.024 0.000 0.951 130 F CB 1.382 40.377 39.000 -0.008 0.000 1.344 130 F HN 0.306 nan 8.300 nan 0.000 0.462 131 T N 3.158 117.757 114.554 0.075 0.000 2.840 131 T HA 0.553 4.903 4.350 0.000 0.000 0.287 131 T C -0.483 174.246 174.700 0.049 0.000 0.991 131 T CA -0.393 61.684 62.100 -0.039 0.000 0.964 131 T CB 0.974 69.809 68.868 -0.055 0.000 0.954 131 T HN 0.555 nan 8.240 nan 0.000 0.438 132 I N 6.505 127.109 120.570 0.057 0.000 2.371 132 I HA 0.290 4.460 4.170 0.000 0.000 0.290 132 I C -1.725 174.387 176.117 -0.009 0.000 1.028 132 I CA -2.268 59.068 61.300 0.060 0.000 1.345 132 I CB 1.226 39.295 38.000 0.116 0.000 1.407 132 I HN 0.329 nan 8.210 nan 0.000 0.501 133 P HA 0.124 nan 4.420 nan 0.000 0.274 133 P C -0.771 176.508 177.300 -0.035 0.000 1.256 133 P CA -0.344 62.734 63.100 -0.037 0.000 0.795 133 P CB 0.969 32.644 31.700 -0.042 0.000 1.038 134 S N 0.008 115.687 115.700 -0.035 0.000 2.536 134 S HA 0.633 5.103 4.470 0.000 0.000 0.298 134 S C 0.040 174.621 174.600 -0.032 0.000 1.083 134 S CA -1.004 57.175 58.200 -0.035 0.000 0.995 134 S CB 0.894 64.073 63.200 -0.035 0.000 1.058 134 S HN 0.530 nan 8.310 nan 0.000 0.488 135 I N 0.851 121.402 120.570 -0.032 0.000 2.395 135 I HA 0.526 4.696 4.170 0.000 0.000 0.289 135 I C 0.550 176.652 176.117 -0.024 0.000 1.023 135 I CA -0.112 61.171 61.300 -0.028 0.000 1.350 135 I CB 0.645 38.627 38.000 -0.030 0.000 1.409 135 I HN 0.983 nan 8.210 nan 0.000 0.507 136 N N 4.734 123.422 118.700 -0.021 0.000 2.778 136 N HA -0.306 4.434 4.740 0.000 0.000 0.249 136 N C -0.107 175.391 175.510 -0.020 0.000 1.069 136 N CA 1.434 54.472 53.050 -0.019 0.000 0.831 136 N CB -1.325 37.152 38.487 -0.017 0.000 1.142 136 N HN 0.999 nan 8.380 nan 0.000 0.573 137 N N -0.701 117.986 118.700 -0.023 0.000 2.754 137 N HA -0.237 4.503 4.740 0.000 0.000 0.248 137 N C 0.642 176.136 175.510 -0.026 0.000 1.093 137 N CA 1.148 54.183 53.050 -0.025 0.000 0.699 137 N CB -1.142 37.332 38.487 -0.022 0.000 1.016 137 N HN 0.829 nan 8.380 nan 0.000 0.552 138 E N 0.384 120.569 120.200 -0.026 0.000 2.150 138 E HA -0.122 4.228 4.350 0.000 0.000 0.193 138 E C 0.787 177.369 176.600 -0.030 0.000 0.985 138 E CA 1.482 57.866 56.400 -0.026 0.000 0.814 138 E CB 0.281 29.966 29.700 -0.025 0.000 0.752 138 E HN 0.534 nan 8.360 nan 0.000 0.466 139 T N -1.712 112.821 114.554 -0.034 0.000 2.907 139 T HA 0.548 4.898 4.350 0.000 0.000 0.290 139 T C -2.750 171.924 174.700 -0.044 0.000 1.066 139 T CA -2.057 60.019 62.100 -0.040 0.000 1.012 139 T CB 1.697 70.537 68.868 -0.045 0.000 1.184 139 T HN -0.198 nan 8.240 nan 0.000 0.522 140 P HA 0.373 nan 4.420 nan 0.000 0.273 140 P C 0.384 177.643 177.300 -0.068 0.000 1.250 140 P CA -0.204 62.861 63.100 -0.058 0.000 0.793 140 P CB -0.094 31.568 31.700 -0.064 0.000 1.011 141 G N 0.803 109.559 108.800 -0.073 0.000 2.441 141 G HA2 0.297 4.257 3.960 0.000 0.000 0.243 141 G HA3 0.297 4.257 3.960 0.000 0.000 0.243 141 G C -0.418 174.406 174.900 -0.127 0.000 1.281 141 G CA -0.273 44.776 45.100 -0.086 0.000 0.854 141 G HN 0.355 nan 8.290 nan 0.000 0.560 142 I N 2.364 122.848 120.570 -0.143 0.000 2.307 142 I HA 0.277 4.447 4.170 0.000 0.000 0.289 142 I C 0.590 176.464 176.117 -0.405 0.000 1.021 142 I CA -0.262 60.891 61.300 -0.245 0.000 1.224 142 I CB 1.012 38.907 38.000 -0.176 0.000 1.376 142 I HN 0.411 nan 8.210 nan 0.000 0.470 143 R N 5.751 125.938 120.500 -0.522 0.000 2.428 143 R HA 0.613 4.953 4.340 0.000 0.000 0.294 143 R C -1.353 174.428 176.300 -0.864 0.000 1.000 143 R CA -0.605 55.163 56.100 -0.552 0.000 0.960 143 R CB 1.750 31.843 30.300 -0.345 0.000 1.076 143 R HN 0.335 nan 8.270 nan 0.000 0.475 144 Y N -0.001 119.892 120.300 -0.679 0.000 2.605 144 Y HA 0.344 4.894 4.550 -0.000 0.000 0.343 144 Y C -0.011 175.516 175.900 -0.622 0.000 1.036 144 Y CA -0.802 56.849 58.100 -0.748 0.000 1.065 144 Y CB 2.332 40.139 38.460 -1.090 0.000 1.288 144 Y HN 0.477 nan 8.280 nan 0.000 0.481 145 Q N 0.126 119.836 119.800 -0.150 0.000 2.501 145 Q HA 0.490 4.830 4.340 0.000 0.000 0.288 145 Q C -2.157 173.828 176.000 -0.025 0.000 1.051 145 Q CA -0.855 54.934 55.803 -0.023 0.000 0.788 145 Q CB 2.226 30.942 28.738 -0.037 0.000 1.469 145 Q HN 0.719 nan 8.270 nan 0.000 0.416 146 Y N 1.402 121.763 120.300 0.102 0.000 2.342 146 Y HA 0.358 4.908 4.550 -0.000 0.000 0.334 146 Y C 0.562 176.485 175.900 0.038 0.000 1.067 146 Y CA -0.194 57.959 58.100 0.089 0.000 1.128 146 Y CB 1.484 40.011 38.460 0.112 0.000 1.200 146 Y HN 0.654 nan 8.280 nan 0.000 0.464 147 N N 1.908 120.715 118.700 0.179 0.000 2.184 147 N HA 0.107 4.847 4.740 0.000 0.000 0.206 147 N C -0.857 174.752 175.510 0.165 0.000 1.151 147 N CA 0.358 53.485 53.050 0.129 0.000 0.878 147 N CB 1.386 39.911 38.487 0.064 0.000 1.014 147 N HN 0.347 nan 8.380 nan 0.000 0.512 148 V N -2.379 117.685 119.914 0.250 0.000 3.114 148 V HA 0.480 4.600 4.120 0.000 0.000 0.308 148 V C -0.156 176.117 176.094 0.299 0.000 1.168 148 V CA -1.154 61.302 62.300 0.259 0.000 1.015 148 V CB 1.975 33.952 31.823 0.256 0.000 1.050 148 V HN -0.115 nan 8.190 nan 0.000 0.433 149 L N 4.322 125.723 121.223 0.297 0.000 2.667 149 L HA 0.199 4.539 4.340 0.000 0.000 0.278 149 L C -1.947 175.073 176.870 0.249 0.000 1.217 149 L CA -0.565 54.452 54.840 0.296 0.000 0.935 149 L CB 0.262 42.508 42.059 0.313 0.000 1.193 149 L HN 0.577 nan 8.230 nan 0.000 0.493 150 P HA 0.130 nan 4.420 nan 0.000 0.284 150 P C -1.414 175.863 177.300 -0.037 0.000 1.253 150 P CA -0.750 62.214 63.100 -0.227 0.000 0.800 150 P CB 0.890 32.097 31.700 -0.822 0.000 0.961 151 Q N 1.074 120.938 119.800 0.107 0.000 2.304 151 Q HA 0.462 4.802 4.340 0.000 0.000 0.260 151 Q C 0.832 176.886 176.000 0.091 0.000 0.965 151 Q CA -0.217 55.575 55.803 -0.019 0.000 0.898 151 Q CB 0.059 28.832 28.738 0.058 0.000 1.196 151 Q HN 0.819 nan 8.270 nan 0.000 0.402 152 G N 1.714 110.530 108.800 0.026 0.000 2.259 152 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 152 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 152 G C -0.652 174.418 174.900 0.284 0.000 1.001 152 G CA -0.268 44.946 45.100 0.190 0.000 0.627 152 G HN 0.703 nan 8.290 nan 0.000 0.501 153 W N 3.384 124.640 121.300 -0.074 0.000 2.272 153 W HA 0.618 5.278 4.660 -0.000 0.000 0.318 153 W C 1.500 177.839 176.519 -0.300 0.000 1.255 153 W CA -0.462 56.695 57.345 -0.313 0.000 1.200 153 W CB 1.052 30.158 29.460 -0.590 0.000 1.170 153 W HN 0.252 nan 8.180 nan 0.000 0.549 154 K N 2.841 122.796 120.400 -0.742 0.000 2.365 154 K HA 0.127 4.447 4.320 0.000 0.000 0.197 154 K C 1.610 177.560 176.600 -1.083 0.000 1.042 154 K CA 1.184 57.006 56.287 -0.776 0.000 0.987 154 K CB -0.308 31.798 32.500 -0.656 0.000 0.779 154 K HN 0.575 nan 8.250 nan 0.000 0.484 155 G N 0.481 108.104 108.800 -1.963 0.000 2.559 155 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 155 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 155 G C 1.163 175.477 174.900 -0.977 0.000 1.126 155 G CA 0.375 44.522 45.100 -1.588 0.000 0.778 155 G HN 0.315 nan 8.290 nan 0.000 0.543 156 S N 1.203 116.408 115.700 -0.825 0.000 2.357 156 S HA -0.026 4.444 4.470 0.000 0.000 0.221 156 S C 0.136 174.802 174.600 0.109 0.000 1.031 156 S CA 1.249 59.265 58.200 -0.308 0.000 0.982 156 S CB -0.430 62.376 63.200 -0.657 0.000 0.853 156 S HN 0.387 nan 8.310 nan 0.000 0.458 157 P HA 0.162 nan 4.420 nan 0.000 0.227 157 P C 0.720 178.089 177.300 0.116 0.000 1.161 157 P CA 0.801 64.079 63.100 0.297 0.000 0.788 157 P CB -0.057 31.736 31.700 0.155 0.000 0.822 158 A N -0.998 121.818 122.820 -0.008 0.000 2.235 158 A HA 0.102 4.422 4.320 0.000 0.000 0.208 158 A C 1.971 179.660 177.584 0.175 0.000 1.172 158 A CA 0.621 52.690 52.037 0.053 0.000 0.786 158 A CB -1.087 17.862 19.000 -0.085 0.000 0.804 158 A HN 0.175 nan 8.150 nan 0.000 0.479 159 I N -3.662 117.008 120.570 0.166 0.000 3.873 159 I HA 0.152 4.322 4.170 0.000 0.000 0.284 159 I C 1.173 177.406 176.117 0.194 0.000 1.186 159 I CA 0.183 61.583 61.300 0.166 0.000 1.362 159 I CB 0.232 38.332 38.000 0.167 0.000 1.432 159 I HN 0.271 nan 8.210 nan 0.000 0.454 160 F N 2.436 122.438 119.950 0.088 0.000 2.716 160 F HA 0.045 4.572 4.527 -0.000 0.000 0.301 160 F C 1.924 177.710 175.800 -0.023 0.000 1.210 160 F CA 0.720 58.738 58.000 0.029 0.000 1.422 160 F CB -0.422 38.579 39.000 0.001 0.000 1.073 160 F HN 0.074 nan 8.300 nan 0.000 0.525 161 Q N -0.404 119.367 119.800 -0.048 0.000 2.107 161 Q HA -0.119 4.221 4.340 0.000 0.000 0.195 161 Q C 2.526 178.425 176.000 -0.169 0.000 0.964 161 Q CA 1.439 57.181 55.803 -0.100 0.000 0.833 161 Q CB -0.075 28.659 28.738 -0.007 0.000 0.910 161 Q HN 0.465 nan 8.270 nan 0.000 0.465 162 S N 0.179 115.809 115.700 -0.117 0.000 2.368 162 S HA -0.210 4.260 4.470 0.000 0.000 0.226 162 S C 2.120 176.602 174.600 -0.196 0.000 1.044 162 S CA 1.911 60.044 58.200 -0.111 0.000 1.062 162 S CB -0.757 62.406 63.200 -0.061 0.000 0.931 162 S HN 0.373 nan 8.310 nan 0.000 0.440 163 S N 1.600 117.115 115.700 -0.309 0.000 2.359 163 S HA -0.069 4.401 4.470 0.000 0.000 0.224 163 S C 1.886 176.137 174.600 -0.582 0.000 1.035 163 S CA 1.666 59.593 58.200 -0.456 0.000 1.018 163 S CB -0.600 62.191 63.200 -0.681 0.000 0.876 163 S HN 0.496 nan 8.310 nan 0.000 0.448 164 M N 2.371 121.534 119.600 -0.728 0.000 2.065 164 M HA -0.137 4.343 4.480 0.000 0.000 0.259 164 M C 2.348 178.456 176.300 -0.321 0.000 1.069 164 M CA 2.280 57.253 55.300 -0.545 0.000 1.110 164 M CB -1.611 30.756 32.600 -0.389 0.000 1.328 164 M HN 0.514 nan 8.290 nan 0.000 0.405 165 T N -1.987 112.433 114.554 -0.224 0.000 2.778 165 T HA -0.222 4.128 4.350 0.000 0.000 0.269 165 T C 1.850 176.466 174.700 -0.140 0.000 1.050 165 T CA 1.805 63.822 62.100 -0.138 0.000 1.137 165 T CB -0.562 68.255 68.868 -0.085 0.000 0.860 165 T HN 0.486 nan 8.240 nan 0.000 0.468 166 K N 0.971 121.265 120.400 -0.176 0.000 1.991 166 K HA 0.160 4.480 4.320 0.000 0.000 0.207 166 K C 2.297 178.771 176.600 -0.211 0.000 1.045 166 K CA 1.459 57.662 56.287 -0.140 0.000 0.937 166 K CB -0.434 31.997 32.500 -0.115 0.000 0.720 166 K HN 0.362 nan 8.250 nan 0.000 0.438 167 I N 1.452 121.782 120.570 -0.400 0.000 2.597 167 I HA -0.263 3.907 4.170 0.000 0.000 0.262 167 I C 1.584 177.409 176.117 -0.488 0.000 1.194 167 I CA 1.213 62.072 61.300 -0.736 0.000 1.437 167 I CB -0.271 37.243 38.000 -0.809 0.000 1.096 167 I HN 0.145 nan 8.210 nan 0.000 0.451 168 L N -0.695 120.371 121.223 -0.261 0.000 2.766 168 L HA 0.135 4.475 4.340 0.000 0.000 0.242 168 L C 1.989 178.813 176.870 -0.076 0.000 1.136 168 L CA -0.093 54.629 54.840 -0.198 0.000 0.933 168 L CB 0.022 41.963 42.059 -0.197 0.000 1.241 168 L HN 0.020 nan 8.230 nan 0.000 0.522 169 E N 1.587 121.780 120.200 -0.013 0.000 2.048 169 E HA -0.207 4.143 4.350 0.000 0.000 0.202 169 E C -0.737 175.909 176.600 0.077 0.000 1.021 169 E CA 2.115 58.536 56.400 0.035 0.000 0.825 169 E CB -0.657 29.077 29.700 0.057 0.000 0.756 169 E HN 0.253 nan 8.360 nan 0.000 0.454 170 P HA -0.147 nan 4.420 nan 0.000 0.205 170 P C 1.156 178.502 177.300 0.076 0.000 1.193 170 P CA 1.151 64.378 63.100 0.211 0.000 0.929 170 P CB -0.313 31.695 31.700 0.514 0.000 0.772 171 F N 0.498 120.260 119.950 -0.313 0.000 2.141 171 F HA -0.287 4.240 4.527 -0.000 0.000 0.300 171 F C 2.238 177.920 175.800 -0.196 0.000 1.079 171 F CA 1.693 59.455 58.000 -0.397 0.000 1.264 171 F CB -0.362 38.147 39.000 -0.819 0.000 1.011 171 F HN -0.204 nan 8.300 nan 0.000 0.487 172 R N 0.071 120.634 120.500 0.105 0.000 2.061 172 R HA -0.163 4.177 4.340 0.000 0.000 0.230 172 R C 2.362 178.677 176.300 0.026 0.000 1.140 172 R CA 1.522 57.670 56.100 0.081 0.000 0.940 172 R CB -0.765 29.555 30.300 0.034 0.000 0.839 172 R HN 0.264 nan 8.270 nan 0.000 0.429 173 K N 0.937 121.346 120.400 0.014 0.000 2.044 173 K HA -0.178 4.142 4.320 0.000 0.000 0.210 173 K C 1.665 178.251 176.600 -0.023 0.000 1.049 173 K CA 1.483 57.772 56.287 0.004 0.000 0.927 173 K CB 0.113 32.623 32.500 0.017 0.000 0.713 173 K HN 0.126 nan 8.250 nan 0.000 0.443 174 Q N 0.375 120.142 119.800 -0.054 0.000 2.515 174 Q HA 0.003 4.343 4.340 0.000 0.000 0.214 174 Q C -0.268 175.640 176.000 -0.152 0.000 0.971 174 Q CA 0.589 56.328 55.803 -0.107 0.000 0.952 174 Q CB 0.168 28.815 28.738 -0.151 0.000 0.999 174 Q HN 0.336 nan 8.270 nan 0.000 0.524 175 N N 0.083 118.722 118.700 -0.102 0.000 2.666 175 N HA 0.128 4.868 4.740 0.000 0.000 0.253 175 N C -2.428 173.077 175.510 -0.008 0.000 1.621 175 N CA -0.800 52.206 53.050 -0.074 0.000 0.785 175 N CB 1.485 39.913 38.487 -0.098 0.000 1.332 175 N HN -0.086 nan 8.380 nan 0.000 0.514 176 P HA -0.047 nan 4.420 nan 0.000 0.229 176 P C -0.391 176.914 177.300 0.008 0.000 1.150 176 P CA 1.394 64.496 63.100 0.002 0.000 0.765 176 P CB 0.217 31.915 31.700 -0.004 0.000 0.783 177 D N -0.823 119.583 120.400 0.011 0.000 2.957 177 D HA 0.290 4.930 4.640 0.000 0.000 0.352 177 D C -0.344 175.979 176.300 0.039 0.000 1.352 177 D CA -0.068 53.944 54.000 0.019 0.000 0.831 177 D CB 0.107 40.914 40.800 0.013 0.000 1.147 177 D HN 0.077 nan 8.370 nan 0.000 0.467 178 I N 0.700 121.303 120.570 0.056 0.000 2.548 178 I HA 0.265 4.435 4.170 0.000 0.000 0.287 178 I C -0.868 175.298 176.117 0.082 0.000 1.103 178 I CA -1.169 60.182 61.300 0.085 0.000 1.049 178 I CB 2.348 40.425 38.000 0.129 0.000 1.232 178 I HN -0.154 nan 8.210 nan 0.000 0.429 179 V N 7.842 127.799 119.914 0.071 0.000 2.427 179 V HA 0.586 4.706 4.120 0.000 0.000 0.286 179 V C -0.335 175.812 176.094 0.088 0.000 1.034 179 V CA -0.259 62.077 62.300 0.061 0.000 0.893 179 V CB 1.610 33.450 31.823 0.028 0.000 0.982 179 V HN 0.529 nan 8.190 nan 0.000 0.452 180 I N 7.015 127.641 120.570 0.094 0.000 2.509 180 I HA 0.476 4.646 4.170 0.000 0.000 0.293 180 I C -1.505 174.747 176.117 0.225 0.000 1.020 180 I CA -0.813 60.559 61.300 0.119 0.000 1.088 180 I CB 1.995 40.011 38.000 0.026 0.000 1.267 180 I HN 0.676 nan 8.210 nan 0.000 0.430 181 Y N 5.114 125.485 120.300 0.119 0.000 2.457 181 Y HA 0.323 4.873 4.550 0.000 0.000 0.343 181 Y C -0.919 175.100 175.900 0.198 0.000 0.994 181 Y CA -1.004 57.200 58.100 0.173 0.000 1.031 181 Y CB 1.892 40.497 38.460 0.242 0.000 1.246 181 Y HN 0.552 nan 8.280 nan 0.000 0.449 182 Q N 6.510 126.128 119.800 -0.305 0.000 2.462 182 Q HA 0.237 4.577 4.340 0.000 0.000 0.247 182 Q C -2.134 173.599 176.000 -0.445 0.000 1.044 182 Q CA -0.713 54.926 55.803 -0.274 0.000 0.803 182 Q CB 0.579 29.254 28.738 -0.105 0.000 1.190 182 Q HN 0.741 nan 8.270 nan 0.000 0.507 183 Y N 7.126 127.123 120.300 -0.506 0.000 2.504 183 Y HA 0.280 4.830 4.550 0.000 0.000 0.339 183 Y C 0.204 176.079 175.900 -0.042 0.000 0.974 183 Y CA -0.194 57.745 58.100 -0.268 0.000 1.232 183 Y CB 0.235 38.620 38.460 -0.126 0.000 1.108 183 Y HN 0.829 nan 8.280 nan 0.000 0.509 184 M N 1.491 120.870 119.600 -0.367 0.000 7.319 184 M HA -0.434 4.046 4.480 0.000 0.000 0.097 184 M C 0.748 177.063 176.300 0.025 0.000 0.480 184 M CA 1.744 56.889 55.300 -0.258 0.000 1.311 184 M CB -0.962 31.381 32.600 -0.428 0.000 0.421 184 M HN 0.543 nan 8.290 nan 0.000 0.169 185 D N 0.801 121.236 120.400 0.058 0.000 2.203 185 D HA -0.051 4.589 4.640 0.000 0.000 0.199 185 D C 0.313 176.678 176.300 0.108 0.000 0.997 185 D CA 1.499 55.593 54.000 0.157 0.000 0.863 185 D CB -0.157 40.694 40.800 0.086 0.000 0.928 185 D HN 0.290 nan 8.370 nan 0.000 0.458 186 D N -0.480 119.972 120.400 0.088 0.000 2.229 186 D HA 0.331 4.971 4.640 0.000 0.000 0.249 186 D C -0.474 175.726 176.300 -0.167 0.000 1.027 186 D CA -0.550 53.416 54.000 -0.057 0.000 0.923 186 D CB 1.764 42.521 40.800 -0.072 0.000 1.174 186 D HN -0.123 nan 8.370 nan 0.000 0.443 187 L N 2.596 123.674 121.223 -0.242 0.000 2.325 187 L HA 0.318 4.658 4.340 0.000 0.000 0.281 187 L C -1.497 175.260 176.870 -0.189 0.000 1.004 187 L CA -0.583 54.154 54.840 -0.171 0.000 0.823 187 L CB 0.884 42.875 42.059 -0.112 0.000 1.236 187 L HN 0.291 nan 8.230 nan 0.000 0.415 188 Y N 4.564 124.930 120.300 0.110 0.000 2.369 188 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 188 Y C -0.314 175.670 175.900 0.141 0.000 0.961 188 Y CA -0.768 57.429 58.100 0.162 0.000 1.186 188 Y CB 1.524 40.137 38.460 0.255 0.000 1.139 188 Y HN 0.257 nan 8.280 nan 0.000 0.494 189 V N 2.909 122.971 119.914 0.248 0.000 2.588 189 V HA 0.902 5.022 4.120 0.000 0.000 0.304 189 V C -0.019 176.191 176.094 0.194 0.000 1.042 189 V CA -0.731 61.664 62.300 0.158 0.000 0.877 189 V CB 1.720 33.564 31.823 0.034 0.000 0.996 189 V HN 0.855 nan 8.190 nan 0.000 0.425 190 G N 2.230 111.146 108.800 0.193 0.000 2.718 190 G HA2 0.773 4.733 3.960 0.000 0.000 0.295 190 G HA3 0.773 4.733 3.960 0.000 0.000 0.295 190 G C -0.964 174.090 174.900 0.256 0.000 1.421 190 G CA -0.048 45.227 45.100 0.292 0.000 0.902 190 G HN 1.026 nan 8.290 nan 0.000 0.501 191 S N -0.861 115.081 115.700 0.405 0.000 2.651 191 S HA 0.535 5.005 4.470 0.000 0.000 0.279 191 S C -0.341 174.382 174.600 0.205 0.000 1.148 191 S CA -0.722 57.624 58.200 0.244 0.000 0.837 191 S CB 2.311 65.633 63.200 0.203 0.000 1.138 191 S HN 0.415 nan 8.310 nan 0.000 0.478 192 D N 0.129 120.599 120.400 0.116 0.000 2.347 192 D HA 0.120 4.760 4.640 0.000 0.000 0.213 192 D C 0.417 176.764 176.300 0.078 0.000 0.985 192 D CA 0.249 54.287 54.000 0.063 0.000 0.879 192 D CB -0.164 40.652 40.800 0.027 0.000 0.919 192 D HN 0.242 nan 8.370 nan 0.000 0.526 193 L N 1.725 123.028 121.223 0.133 0.000 2.527 193 L HA -0.133 4.207 4.340 0.000 0.000 0.308 193 L C 1.228 178.164 176.870 0.109 0.000 1.294 193 L CA 0.708 55.624 54.840 0.126 0.000 0.838 193 L CB -0.108 42.051 42.059 0.166 0.000 1.077 193 L HN 0.024 nan 8.230 nan 0.000 0.552 194 E N 0.701 120.952 120.200 0.084 0.000 2.442 194 E HA -0.062 4.288 4.350 0.000 0.000 0.260 194 E C 1.282 177.934 176.600 0.087 0.000 1.148 194 E CA -0.166 56.270 56.400 0.059 0.000 0.976 194 E CB 0.435 30.163 29.700 0.047 0.000 0.967 194 E HN 0.474 nan 8.360 nan 0.000 0.454 195 I N 2.091 122.691 120.570 0.050 0.000 2.185 195 I HA -0.294 3.876 4.170 0.000 0.000 0.246 195 I C 1.973 178.159 176.117 0.115 0.000 1.088 195 I CA 1.865 63.205 61.300 0.067 0.000 1.347 195 I CB -0.473 37.544 38.000 0.029 0.000 1.041 195 I HN 0.702 nan 8.210 nan 0.000 0.415 196 G N 0.137 108.995 108.800 0.096 0.000 2.510 196 G HA2 -0.151 3.809 3.960 0.000 0.000 0.212 196 G HA3 -0.151 3.809 3.960 0.000 0.000 0.212 196 G C 1.428 176.394 174.900 0.110 0.000 1.151 196 G CA 0.376 45.535 45.100 0.097 0.000 0.817 196 G HN 0.561 nan 8.290 nan 0.000 0.534 197 Q N -0.520 119.343 119.800 0.105 0.000 2.451 197 Q HA 0.121 4.461 4.340 0.000 0.000 0.206 197 Q C 1.813 177.883 176.000 0.116 0.000 0.947 197 Q CA 0.894 56.752 55.803 0.091 0.000 0.937 197 Q CB -0.360 28.418 28.738 0.066 0.000 1.025 197 Q HN 0.642 nan 8.270 nan 0.000 0.511 198 H N 1.320 120.428 119.070 0.064 0.000 2.284 198 H HA 0.055 4.611 4.556 0.000 0.000 0.304 198 H C 2.007 177.384 175.328 0.081 0.000 1.069 198 H CA 1.867 57.961 56.048 0.076 0.000 1.327 198 H CB 0.218 30.030 29.762 0.083 0.000 1.387 198 H HN 0.102 nan 8.280 nan 0.000 0.498 199 R N -0.842 119.823 120.500 0.275 0.000 2.134 199 R HA -0.171 4.169 4.340 0.000 0.000 0.248 199 R C 2.092 178.444 176.300 0.087 0.000 1.143 199 R CA 1.932 58.143 56.100 0.185 0.000 0.957 199 R CB -0.836 29.559 30.300 0.159 0.000 0.867 199 R HN 0.345 nan 8.270 nan 0.000 0.441 200 T N -0.024 114.576 114.554 0.077 0.000 3.169 200 T HA 0.031 4.381 4.350 0.000 0.000 0.250 200 T C 1.296 176.027 174.700 0.053 0.000 1.111 200 T CA 0.596 62.733 62.100 0.061 0.000 1.010 200 T CB 0.059 68.961 68.868 0.058 0.000 0.984 200 T HN -0.004 nan 8.240 nan 0.000 0.537 201 K N 0.333 120.748 120.400 0.026 0.000 2.335 201 K HA 0.344 4.664 4.320 0.000 0.000 0.195 201 K C 1.824 178.470 176.600 0.076 0.000 1.058 201 K CA 0.290 56.604 56.287 0.046 0.000 0.988 201 K CB -0.149 32.348 32.500 -0.005 0.000 0.880 201 K HN 0.226 nan 8.250 nan 0.000 0.513 202 I N 1.319 121.864 120.570 -0.042 0.000 2.202 202 I HA -0.170 4.000 4.170 0.000 0.000 0.242 202 I C 1.946 178.072 176.117 0.014 0.000 1.091 202 I CA 1.299 62.573 61.300 -0.043 0.000 1.368 202 I CB -0.751 37.222 38.000 -0.044 0.000 1.058 202 I HN 0.297 nan 8.210 nan 0.000 0.410 203 E N 1.614 121.838 120.200 0.040 0.000 2.171 203 E HA -0.241 4.109 4.350 0.000 0.000 0.197 203 E C 1.865 178.516 176.600 0.085 0.000 0.997 203 E CA 1.495 57.927 56.400 0.053 0.000 0.810 203 E CB -0.146 29.587 29.700 0.056 0.000 0.738 203 E HN 0.472 nan 8.360 nan 0.000 0.467 204 E N -0.849 119.431 120.200 0.134 0.000 2.481 204 E HA -0.065 4.285 4.350 0.000 0.000 0.195 204 E C 1.490 178.309 176.600 0.366 0.000 1.047 204 E CA 0.123 56.654 56.400 0.219 0.000 0.867 204 E CB 0.083 29.909 29.700 0.210 0.000 0.858 204 E HN 0.208 nan 8.360 nan 0.000 0.513 205 L N 0.795 122.129 121.223 0.185 0.000 2.249 205 L HA 0.032 4.372 4.340 0.000 0.000 0.207 205 L C 1.919 178.772 176.870 -0.029 0.000 1.090 205 L CA 1.250 56.000 54.840 -0.149 0.000 0.802 205 L CB -0.048 41.635 42.059 -0.626 0.000 0.947 205 L HN -0.140 nan 8.230 nan 0.000 0.453 206 R N -0.849 119.661 120.500 0.015 0.000 2.159 206 R HA -0.161 4.179 4.340 0.000 0.000 0.237 206 R C 1.975 178.331 176.300 0.094 0.000 1.131 206 R CA 1.259 57.380 56.100 0.035 0.000 0.982 206 R CB -0.157 30.161 30.300 0.030 0.000 0.868 206 R HN 0.446 nan 8.270 nan 0.000 0.453 207 Q N -0.764 119.120 119.800 0.140 0.000 2.165 207 Q HA -0.076 4.264 4.340 0.000 0.000 0.197 207 Q C 1.873 178.012 176.000 0.232 0.000 0.952 207 Q CA 1.061 56.959 55.803 0.158 0.000 0.848 207 Q CB -0.347 28.476 28.738 0.143 0.000 0.931 207 Q HN 0.447 nan 8.270 nan 0.000 0.470 208 H N 0.458 119.670 119.070 0.236 0.000 2.560 208 H HA -0.061 4.495 4.556 0.000 0.000 0.283 208 H C 1.559 177.096 175.328 0.347 0.000 1.028 208 H CA 0.655 56.913 56.048 0.350 0.000 1.221 208 H CB 0.304 30.332 29.762 0.443 0.000 1.363 208 H HN 0.134 nan 8.280 nan 0.000 0.594 209 L N -0.496 120.918 121.223 0.317 0.000 2.327 209 L HA 0.017 4.357 4.340 0.000 0.000 0.192 209 L C 1.980 179.018 176.870 0.280 0.000 1.158 209 L CA 0.763 55.751 54.840 0.246 0.000 0.813 209 L CB -1.049 41.060 42.059 0.084 0.000 1.021 209 L HN 0.033 nan 8.230 nan 0.000 0.481 210 L N 0.634 121.956 121.223 0.165 0.000 2.151 210 L HA -0.227 4.113 4.340 0.000 0.000 0.215 210 L C 2.745 179.682 176.870 0.111 0.000 1.084 210 L CA 1.738 56.648 54.840 0.118 0.000 0.764 210 L CB -0.977 41.126 42.059 0.074 0.000 0.891 210 L HN 0.324 nan 8.230 nan 0.000 0.435 211 R N -2.199 118.366 120.500 0.108 0.000 2.120 211 R HA -0.189 4.151 4.340 0.000 0.000 0.234 211 R C 2.074 178.324 176.300 -0.083 0.000 1.123 211 R CA 1.394 57.474 56.100 -0.034 0.000 0.975 211 R CB -0.221 29.992 30.300 -0.145 0.000 0.866 211 R HN 0.443 nan 8.270 nan 0.000 0.446 212 W N 0.014 121.307 121.300 -0.011 0.000 2.558 212 W HA 0.223 4.883 4.660 0.000 0.000 0.317 212 W C 0.749 177.279 176.519 0.018 0.000 1.139 212 W CA 1.520 58.872 57.345 0.010 0.000 1.408 212 W CB -0.320 29.156 29.460 0.026 0.000 1.184 212 W HN 0.197 nan 8.180 nan 0.000 0.481 213 G N 0.038 109.016 108.800 0.297 0.000 2.312 213 G HA2 0.277 4.237 3.960 0.000 0.000 0.347 213 G HA3 0.277 4.237 3.960 0.000 0.000 0.347 213 G C -2.080 172.874 174.900 0.089 0.000 1.564 213 G CA -0.675 44.514 45.100 0.150 0.000 0.981 213 G HN 0.226 nan 8.290 nan 0.000 0.678 233 E N 1.756 122.092 120.200 0.226 0.000 2.408 233 E HA 0.458 4.808 4.350 0.000 0.000 0.259 233 E C -1.533 175.069 176.600 0.003 0.000 1.110 233 E CA -0.392 56.030 56.400 0.037 0.000 0.929 233 E CB 1.913 31.610 29.700 -0.005 0.000 0.971 233 E HN 0.393 nan 8.360 nan 0.000 0.438 234 L N 1.830 122.950 121.223 -0.171 0.000 3.111 234 L HA 0.224 4.564 4.340 0.000 0.000 0.259 234 L C -2.207 174.497 176.870 -0.277 0.000 0.946 234 L CA 0.011 54.812 54.840 -0.065 0.000 1.119 234 L CB 1.329 43.470 42.059 0.137 0.000 1.698 234 L HN 0.742 nan 8.230 nan 0.000 0.540 235 H N 6.172 125.222 119.070 -0.034 0.000 2.581 235 H HA 0.487 5.043 4.556 0.000 0.000 0.308 235 H C -1.821 173.215 175.328 -0.486 0.000 1.040 235 H CA -1.327 54.604 56.048 -0.195 0.000 1.231 235 H CB 1.262 30.924 29.762 -0.168 0.000 1.396 235 H HN 0.417 nan 8.280 nan 0.000 0.467 236 P HA -0.153 nan 4.420 nan 0.000 0.213 236 P C 0.795 177.289 177.300 -1.343 0.000 1.170 236 P CA 0.972 63.220 63.100 -1.420 0.000 0.889 236 P CB 0.472 31.717 31.700 -0.758 0.000 0.782 237 D N 0.048 120.070 120.400 -0.629 0.000 2.490 237 D HA 0.007 4.647 4.640 0.000 0.000 0.255 237 D C 0.150 176.269 176.300 -0.302 0.000 1.248 237 D CA 0.477 54.243 54.000 -0.390 0.000 0.887 237 D CB -0.643 40.021 40.800 -0.227 0.000 0.978 237 D HN 0.227 nan 8.370 nan 0.000 0.491 238 K N -0.374 119.777 120.400 -0.415 0.000 3.257 238 K HA 0.104 4.424 4.320 0.000 0.000 0.196 238 K C -0.136 176.417 176.600 -0.079 0.000 1.089 238 K CA -0.435 55.736 56.287 -0.194 0.000 0.959 238 K CB 0.606 33.017 32.500 -0.147 0.000 0.719 238 K HN 0.055 nan 8.250 nan 0.000 0.446 239 W N 2.008 123.341 121.300 0.054 0.000 3.213 239 W HA 0.137 4.796 4.660 -0.000 0.000 0.430 239 W C 0.676 177.251 176.519 0.094 0.000 0.975 239 W CA -0.702 56.697 57.345 0.091 0.000 2.015 239 W CB -0.630 28.888 29.460 0.097 0.000 1.047 239 W HN 0.041 nan 8.180 nan 0.000 0.797 240 T N 1.581 116.270 114.554 0.224 0.000 2.704 240 T HA -0.074 4.276 4.350 0.000 0.000 0.251 240 T C 0.725 175.519 174.700 0.156 0.000 1.019 240 T CA 0.348 62.539 62.100 0.152 0.000 1.146 240 T CB 0.664 69.591 68.868 0.099 0.000 1.043 240 T HN -0.107 nan 8.240 nan 0.000 0.466 241 V N 5.639 125.629 119.914 0.127 0.000 2.901 241 V HA 0.148 4.268 4.120 0.000 0.000 0.307 241 V C 0.529 176.671 176.094 0.080 0.000 1.084 241 V CA -0.091 62.270 62.300 0.101 0.000 1.184 241 V CB 0.970 32.852 31.823 0.098 0.000 0.941 241 V HN 0.936 nan 8.190 nan 0.000 0.493 242 Q N 6.221 126.054 119.800 0.054 0.000 2.325 242 Q HA 0.506 4.846 4.340 0.000 0.000 0.262 242 Q C -2.689 173.375 176.000 0.107 0.000 0.968 242 Q CA -1.559 54.285 55.803 0.068 0.000 0.877 242 Q CB 1.838 30.599 28.738 0.038 0.000 1.253 242 Q HN 0.529 nan 8.270 nan 0.000 0.448 243 P HA 0.230 nan 4.420 nan 0.000 0.274 243 P C -1.006 176.387 177.300 0.154 0.000 1.246 243 P CA -0.398 62.775 63.100 0.122 0.000 0.795 243 P CB 0.603 32.352 31.700 0.081 0.000 1.006 244 I N 0.818 121.472 120.570 0.140 0.000 2.331 244 I HA 0.320 4.490 4.170 0.000 0.000 0.292 244 I C 0.194 176.341 176.117 0.049 0.000 0.998 244 I CA -0.280 61.098 61.300 0.131 0.000 1.267 244 I CB 1.135 39.212 38.000 0.129 0.000 1.386 244 I HN 0.009 nan 8.210 nan 0.000 0.476 245 V N 7.585 127.539 119.914 0.066 0.000 2.864 245 V HA 0.622 4.742 4.120 0.000 0.000 0.314 245 V C -0.834 175.290 176.094 0.049 0.000 1.073 245 V CA -0.702 61.626 62.300 0.048 0.000 0.956 245 V CB 2.197 34.056 31.823 0.060 0.000 1.023 245 V HN 0.552 nan 8.190 nan 0.000 0.435 246 L N 6.837 128.089 121.223 0.048 0.000 2.341 246 L HA 0.583 4.923 4.340 0.000 0.000 0.278 246 L C -2.305 174.623 176.870 0.096 0.000 1.005 246 L CA -1.768 53.120 54.840 0.081 0.000 0.818 246 L CB 2.353 44.460 42.059 0.079 0.000 1.259 246 L HN 0.536 nan 8.230 nan 0.000 0.418 247 P HA 0.086 nan 4.420 nan 0.000 0.276 247 P C -0.955 176.382 177.300 0.063 0.000 1.253 247 P CA -0.296 62.824 63.100 0.033 0.000 0.766 247 P CB 0.585 32.262 31.700 -0.038 0.000 0.845 248 E N 3.858 124.082 120.200 0.040 0.000 2.301 248 E HA 0.352 4.702 4.350 0.000 0.000 0.275 248 E C -0.781 175.748 176.600 -0.118 0.000 1.030 248 E CA -0.584 55.865 56.400 0.082 0.000 0.852 248 E CB 1.431 31.185 29.700 0.090 0.000 1.060 248 E HN 0.405 nan 8.360 nan 0.000 0.401 249 K N 2.124 122.401 120.400 -0.205 0.000 2.508 249 K HA 0.151 4.471 4.320 0.000 0.000 0.260 249 K C -0.377 176.137 176.600 -0.144 0.000 0.949 249 K CA -0.719 55.333 56.287 -0.391 0.000 0.834 249 K CB 1.796 33.721 32.500 -0.958 0.000 1.365 249 K HN 0.380 nan 8.250 nan 0.000 0.437 250 D N 0.098 120.438 120.400 -0.099 0.000 2.194 250 D HA -0.031 4.609 4.640 0.000 0.000 0.204 250 D C -0.189 176.136 176.300 0.042 0.000 0.964 250 D CA 1.093 55.098 54.000 0.009 0.000 0.846 250 D CB 0.519 41.316 40.800 -0.006 0.000 0.962 250 D HN 0.275 nan 8.370 nan 0.000 0.490 251 S N -0.891 114.771 115.700 -0.063 0.000 2.532 251 S HA 0.516 4.986 4.470 0.000 0.000 0.299 251 S C -1.562 172.974 174.600 -0.107 0.000 1.105 251 S CA -0.834 57.371 58.200 0.009 0.000 1.018 251 S CB 0.312 63.510 63.200 -0.003 0.000 1.021 251 S HN 0.114 nan 8.310 nan 0.000 0.483 252 W N 2.110 123.408 121.300 -0.002 0.000 2.578 252 W HA 0.616 5.276 4.660 -0.000 0.000 0.353 252 W C 0.641 177.160 176.519 0.000 0.000 1.088 252 W CA -0.383 56.962 57.345 -0.001 0.000 1.235 252 W CB 1.450 30.909 29.460 -0.002 0.000 1.362 252 W HN 0.699 nan 8.180 nan 0.000 0.592 253 T N -2.834 111.855 114.554 0.226 0.000 2.910 253 T HA 0.378 4.728 4.350 0.000 0.000 0.287 253 T C 0.526 175.315 174.700 0.148 0.000 1.050 253 T CA -0.794 61.389 62.100 0.138 0.000 1.011 253 T CB 1.166 70.074 68.868 0.067 0.000 1.195 253 T HN 0.167 nan 8.240 nan 0.000 0.540 254 V N 1.454 121.425 119.914 0.094 0.000 2.287 254 V HA -0.209 3.911 4.120 0.000 0.000 0.248 254 V C 2.826 178.972 176.094 0.087 0.000 1.053 254 V CA 2.363 64.710 62.300 0.079 0.000 1.027 254 V CB -1.009 30.845 31.823 0.052 0.000 0.646 254 V HN 0.999 nan 8.190 nan 0.000 0.447 255 N N -0.312 118.433 118.700 0.076 0.000 2.188 255 N HA -0.192 4.548 4.740 0.000 0.000 0.184 255 N C 1.493 177.064 175.510 0.102 0.000 1.018 255 N CA 1.503 54.595 53.050 0.071 0.000 0.858 255 N CB -0.019 38.495 38.487 0.044 0.000 0.989 255 N HN 0.476 nan 8.380 nan 0.000 0.426 256 D N 0.854 121.334 120.400 0.132 0.000 2.117 256 D HA -0.057 4.583 4.640 0.000 0.000 0.198 256 D C 2.016 178.523 176.300 0.345 0.000 0.982 256 D CA 0.651 54.770 54.000 0.198 0.000 0.828 256 D CB -0.133 40.764 40.800 0.162 0.000 0.967 256 D HN 0.378 nan 8.370 nan 0.000 0.464 257 I N 0.734 121.491 120.570 0.311 0.000 2.394 257 I HA -0.212 3.958 4.170 0.000 0.000 0.251 257 I C 2.367 178.553 176.117 0.115 0.000 1.136 257 I CA 0.871 62.285 61.300 0.190 0.000 1.425 257 I CB -0.103 37.945 38.000 0.081 0.000 1.079 257 I HN -0.062 nan 8.210 nan 0.000 0.425 258 Q N 0.448 120.314 119.800 0.110 0.000 2.230 258 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 258 Q C 2.094 178.163 176.000 0.115 0.000 0.963 258 Q CA 1.017 56.873 55.803 0.088 0.000 0.866 258 Q CB 0.076 28.860 28.738 0.076 0.000 0.931 258 Q HN 0.466 nan 8.270 nan 0.000 0.452 259 K N 0.180 120.665 120.400 0.143 0.000 2.116 259 K HA -0.094 4.226 4.320 0.000 0.000 0.203 259 K C 1.995 178.705 176.600 0.183 0.000 1.052 259 K CA 0.468 56.863 56.287 0.179 0.000 0.952 259 K CB -0.023 32.571 32.500 0.158 0.000 0.729 259 K HN 0.064 nan 8.250 nan 0.000 0.446 260 L N 1.187 122.518 121.223 0.179 0.000 2.017 260 L HA -0.164 4.176 4.340 0.000 0.000 0.208 260 L C 1.989 178.875 176.870 0.026 0.000 1.073 260 L CA 1.518 56.437 54.840 0.131 0.000 0.745 260 L CB -0.325 41.827 42.059 0.155 0.000 0.894 260 L HN -0.116 nan 8.230 nan 0.000 0.432 261 V N -0.324 119.601 119.914 0.018 0.000 2.759 261 V HA -0.149 3.971 4.120 0.000 0.000 0.256 261 V C 2.426 178.500 176.094 -0.034 0.000 1.080 261 V CA 1.444 63.731 62.300 -0.021 0.000 1.101 261 V CB -1.329 30.489 31.823 -0.008 0.000 0.698 261 V HN 0.624 nan 8.190 nan 0.000 0.477 262 G N -0.281 108.525 108.800 0.009 0.000 2.395 262 G HA2 -0.193 3.767 3.960 0.000 0.000 0.214 262 G HA3 -0.193 3.767 3.960 0.000 0.000 0.214 262 G C 1.587 176.216 174.900 -0.451 0.000 1.177 262 G CA 0.764 45.870 45.100 0.010 0.000 0.794 262 G HN 0.480 nan 8.290 nan 0.000 0.532 263 K N 0.101 120.200 120.400 -0.502 0.000 1.984 263 K HA 0.086 4.406 4.320 0.000 0.000 0.209 263 K C 2.517 178.836 176.600 -0.468 0.000 1.046 263 K CA 0.845 56.604 56.287 -0.880 0.000 0.934 263 K CB -0.370 31.991 32.500 -0.231 0.000 0.717 263 K HN 0.260 nan 8.250 nan 0.000 0.438 264 L N 1.440 122.524 121.223 -0.233 0.000 2.081 264 L HA -0.261 4.080 4.340 0.000 0.000 0.212 264 L C 2.457 179.218 176.870 -0.182 0.000 1.080 264 L CA 1.502 56.239 54.840 -0.171 0.000 0.754 264 L CB -0.858 41.124 42.059 -0.128 0.000 0.893 264 L HN 0.430 nan 8.230 nan 0.000 0.433 265 N N -0.043 118.552 118.700 -0.176 0.000 2.021 265 N HA -0.300 4.440 4.740 0.000 0.000 0.198 265 N C 1.637 177.052 175.510 -0.159 0.000 1.041 265 N CA 2.189 55.157 53.050 -0.137 0.000 0.862 265 N CB -0.502 37.933 38.487 -0.086 0.000 1.048 265 N HN 0.420 nan 8.380 nan 0.000 0.427 266 W N 1.133 122.152 121.300 -0.468 0.000 2.352 266 W HA -0.030 4.630 4.660 0.000 0.000 0.322 266 W C 2.373 178.642 176.519 -0.417 0.000 1.208 266 W CA 2.626 59.683 57.345 -0.479 0.000 1.286 266 W CB -1.032 27.898 29.460 -0.882 0.000 1.167 266 W HN 0.175 nan 8.180 nan 0.000 0.469 267 A N 0.302 122.872 122.820 -0.416 0.000 2.104 267 A HA -0.335 3.985 4.320 0.000 0.000 0.223 267 A C 2.027 179.337 177.584 -0.456 0.000 1.164 267 A CA 2.557 54.234 52.037 -0.600 0.000 0.659 267 A CB -1.652 17.230 19.000 -0.197 0.000 0.808 267 A HN 0.517 nan 8.150 nan 0.000 0.465 268 S N -1.114 114.366 115.700 -0.367 0.000 2.603 268 S HA -0.073 4.397 4.470 0.000 0.000 0.229 268 S C 1.455 175.840 174.600 -0.358 0.000 0.972 268 S CA 1.083 59.121 58.200 -0.270 0.000 0.935 268 S CB -0.343 62.740 63.200 -0.196 0.000 0.769 268 S HN 0.723 nan 8.310 nan 0.000 0.536 269 Q N -0.328 119.106 119.800 -0.610 0.000 2.392 269 Q HA 0.392 4.732 4.340 0.000 0.000 0.219 269 Q C 1.685 177.215 176.000 -0.784 0.000 0.895 269 Q CA 0.430 55.773 55.803 -0.767 0.000 0.929 269 Q CB 0.151 28.135 28.738 -1.257 0.000 1.077 269 Q HN 0.572 nan 8.270 nan 0.000 0.532 270 I N -0.744 119.389 120.570 -0.728 0.000 2.867 270 I HA -0.024 4.146 4.170 0.000 0.000 0.265 270 I C -0.231 175.557 176.117 -0.549 0.000 1.162 270 I CA 0.547 61.511 61.300 -0.559 0.000 1.471 270 I CB 0.569 38.276 38.000 -0.488 0.000 1.123 270 I HN 0.059 nan 8.210 nan 0.000 0.440 271 Y N 0.571 120.685 120.300 -0.310 0.000 2.326 271 Y HA 0.310 4.860 4.550 0.000 0.000 0.331 271 Y C -1.892 173.893 175.900 -0.192 0.000 0.962 271 Y CA -2.483 55.499 58.100 -0.198 0.000 1.167 271 Y CB 0.662 39.023 38.460 -0.165 0.000 1.148 271 Y HN -0.140 nan 8.280 nan 0.000 0.463 272 P HA -0.080 nan 4.420 nan 0.000 0.219 272 P C 1.458 178.727 177.300 -0.052 0.000 1.150 272 P CA 1.482 64.539 63.100 -0.072 0.000 0.814 272 P CB 0.458 32.117 31.700 -0.068 0.000 0.787 273 G N -0.584 108.204 108.800 -0.021 0.000 2.603 273 G HA2 -0.021 3.939 3.960 0.000 0.000 0.214 273 G HA3 -0.021 3.939 3.960 0.000 0.000 0.214 273 G C 0.623 175.494 174.900 -0.047 0.000 1.140 273 G CA -0.129 44.953 45.100 -0.031 0.000 0.800 273 G HN 0.115 nan 8.290 nan 0.000 0.533 274 I N 1.473 122.012 120.570 -0.052 0.000 2.943 274 I HA -0.000 4.170 4.170 0.000 0.000 0.296 274 I C 0.451 176.517 176.117 -0.086 0.000 1.220 274 I CA 0.647 61.897 61.300 -0.083 0.000 1.409 274 I CB -0.164 37.770 38.000 -0.111 0.000 1.374 274 I HN 0.109 nan 8.210 nan 0.000 0.545 275 K N 5.936 126.288 120.400 -0.081 0.000 2.203 275 K HA 0.560 4.880 4.320 0.000 0.000 0.251 275 K C 0.273 176.823 176.600 -0.083 0.000 0.944 275 K CA -0.683 55.558 56.287 -0.076 0.000 0.829 275 K CB 1.873 34.334 32.500 -0.065 0.000 1.125 275 K HN 0.362 nan 8.250 nan 0.000 0.430 276 V N 0.661 120.529 119.914 -0.078 0.000 3.166 276 V HA 0.348 4.468 4.120 0.000 0.000 0.332 276 V C 1.150 177.202 176.094 -0.070 0.000 1.434 276 V CA -0.437 61.814 62.300 -0.080 0.000 1.121 276 V CB 0.531 32.307 31.823 -0.078 0.000 1.062 276 V HN 0.740 nan 8.190 nan 0.000 0.489 277 R N 0.740 121.203 120.500 -0.063 0.000 2.148 277 R HA 0.064 4.404 4.340 0.000 0.000 0.223 277 R C 1.919 178.186 176.300 -0.055 0.000 1.088 277 R CA 1.323 57.391 56.100 -0.053 0.000 0.985 277 R CB -0.039 30.233 30.300 -0.047 0.000 0.880 277 R HN 0.556 nan 8.270 nan 0.000 0.451 278 Q N -0.053 119.708 119.800 -0.066 0.000 2.269 278 Q HA 0.069 4.409 4.340 0.000 0.000 0.201 278 Q C 2.157 178.107 176.000 -0.083 0.000 0.946 278 Q CA 0.671 56.432 55.803 -0.070 0.000 0.877 278 Q CB 0.007 28.700 28.738 -0.075 0.000 0.963 278 Q HN 0.296 nan 8.270 nan 0.000 0.472 279 L N 0.069 121.234 121.223 -0.097 0.000 2.240 279 L HA -0.043 4.297 4.340 0.000 0.000 0.211 279 L C 1.928 178.753 176.870 -0.076 0.000 1.106 279 L CA 0.716 55.488 54.840 -0.113 0.000 0.793 279 L CB -0.106 41.869 42.059 -0.140 0.000 0.927 279 L HN 0.028 nan 8.230 nan 0.000 0.446 280 S N -0.471 115.194 115.700 -0.058 0.000 2.515 280 S HA -0.046 4.424 4.470 0.000 0.000 0.231 280 S C 1.602 176.184 174.600 -0.030 0.000 0.987 280 S CA 0.744 58.922 58.200 -0.037 0.000 0.936 280 S CB -0.022 63.158 63.200 -0.032 0.000 0.766 280 S HN 0.387 nan 8.310 nan 0.000 0.528 281 K N 0.712 121.090 120.400 -0.037 0.000 2.367 281 K HA 0.297 4.617 4.320 0.000 0.000 0.194 281 K C 1.207 177.790 176.600 -0.030 0.000 1.027 281 K CA -0.003 56.266 56.287 -0.030 0.000 1.075 281 K CB 0.017 32.498 32.500 -0.031 0.000 0.845 281 K HN 0.293 nan 8.250 nan 0.000 0.529 282 L N 0.913 122.113 121.223 -0.039 0.000 2.291 282 L HA -0.053 4.287 4.340 0.000 0.000 0.214 282 L C 1.135 177.996 176.870 -0.015 0.000 1.120 282 L CA 0.806 55.626 54.840 -0.033 0.000 0.799 282 L CB -0.214 41.814 42.059 -0.053 0.000 0.925 282 L HN 0.126 nan 8.230 nan 0.000 0.446 283 L N 0.774 121.990 121.223 -0.012 0.000 2.873 283 L HA 0.133 4.473 4.340 0.000 0.000 0.236 283 L C 0.805 177.675 176.870 -0.000 0.000 1.375 283 L CA -0.030 54.810 54.840 0.000 0.000 1.239 283 L CB -0.686 41.376 42.059 0.004 0.000 1.603 283 L HN 0.131 nan 8.230 nan 0.000 0.430 284 R N 1.950 122.449 120.500 -0.003 0.000 2.429 284 R HA 0.436 4.776 4.340 0.000 0.000 0.302 284 R C 0.518 176.818 176.300 0.001 0.000 1.268 284 R CA 0.661 56.759 56.100 -0.003 0.000 1.090 284 R CB -0.026 30.270 30.300 -0.006 0.000 1.102 284 R HN 0.543 nan 8.270 nan 0.000 0.522 285 G N 1.885 110.687 108.800 0.003 0.000 2.627 285 G HA2 -0.272 3.688 3.960 0.000 0.000 0.214 285 G HA3 -0.272 3.688 3.960 0.000 0.000 0.214 285 G C -0.343 174.562 174.900 0.008 0.000 1.331 285 G CA -0.264 44.840 45.100 0.005 0.000 0.891 285 G HN 0.504 nan 8.290 nan 0.000 0.539 286 T N 0.267 114.826 114.554 0.009 0.000 3.855 286 T HA 0.519 4.869 4.350 0.000 0.000 0.306 286 T C 0.463 175.171 174.700 0.012 0.000 1.575 286 T CA -0.302 61.805 62.100 0.011 0.000 1.214 286 T CB 0.364 69.238 68.868 0.010 0.000 1.262 286 T HN 0.612 nan 8.240 nan 0.000 0.883 287 K N 1.625 122.033 120.400 0.014 0.000 2.258 287 K HA 0.534 4.854 4.320 0.000 0.000 0.264 287 K C 0.654 177.265 176.600 0.018 0.000 1.007 287 K CA -0.350 55.947 56.287 0.016 0.000 0.941 287 K CB 0.775 33.287 32.500 0.020 0.000 0.966 287 K HN 0.587 nan 8.250 nan 0.000 0.480 288 A N 1.892 124.722 122.820 0.017 0.000 2.332 288 A HA 0.114 4.434 4.320 0.000 0.000 0.258 288 A C 1.205 178.801 177.584 0.021 0.000 1.087 288 A CA -0.417 51.630 52.037 0.017 0.000 0.802 288 A CB 0.225 19.233 19.000 0.014 0.000 1.042 288 A HN 0.581 nan 8.150 nan 0.000 0.489 289 L N 1.238 122.474 121.223 0.021 0.000 2.131 289 L HA -0.093 4.247 4.340 0.000 0.000 0.210 289 L C 2.647 179.533 176.870 0.028 0.000 1.092 289 L CA 2.812 57.667 54.840 0.025 0.000 0.759 289 L CB -0.802 41.269 42.059 0.021 0.000 0.903 289 L HN 0.950 nan 8.230 nan 0.000 0.435 290 T N -4.486 110.081 114.554 0.021 0.000 3.069 290 T HA 0.060 4.410 4.350 0.000 0.000 0.252 290 T C 0.779 175.493 174.700 0.023 0.000 1.053 290 T CA -0.425 61.687 62.100 0.019 0.000 0.964 290 T CB -0.237 68.637 68.868 0.010 0.000 1.005 290 T HN 0.282 nan 8.240 nan 0.000 0.532 291 E N 1.521 121.737 120.200 0.026 0.000 2.452 291 E HA 0.186 4.536 4.350 0.000 0.000 0.261 291 E C -0.654 175.970 176.600 0.040 0.000 0.987 291 E CA -0.312 56.105 56.400 0.028 0.000 0.926 291 E CB 0.635 30.351 29.700 0.026 0.000 0.934 291 E HN 0.141 nan 8.360 nan 0.000 0.452 292 V N 5.701 125.639 119.914 0.041 0.000 2.649 292 V HA 0.137 4.257 4.120 0.000 0.000 0.292 292 V C 0.190 176.321 176.094 0.063 0.000 1.055 292 V CA -0.446 61.890 62.300 0.059 0.000 1.023 292 V CB 1.215 33.069 31.823 0.052 0.000 0.992 292 V HN 0.564 nan 8.190 nan 0.000 0.480 293 I N 6.506 127.130 120.570 0.090 0.000 2.362 293 I HA 0.369 4.539 4.170 0.000 0.000 0.289 293 I C -2.198 173.964 176.117 0.076 0.000 0.994 293 I CA -3.104 58.237 61.300 0.069 0.000 1.158 293 I CB 1.565 39.602 38.000 0.061 0.000 1.315 293 I HN 0.439 nan 8.210 nan 0.000 0.451 294 P HA 0.092 nan 4.420 nan 0.000 0.269 294 P C -0.217 177.085 177.300 0.003 0.000 1.252 294 P CA -0.377 62.744 63.100 0.036 0.000 0.780 294 P CB 0.520 32.233 31.700 0.022 0.000 0.829 295 L N 4.070 125.287 121.223 -0.011 0.000 2.559 295 L HA 0.017 4.357 4.340 0.000 0.000 0.274 295 L C 1.722 178.553 176.870 -0.064 0.000 1.205 295 L CA 1.026 55.811 54.840 -0.092 0.000 0.907 295 L CB 0.161 42.119 42.059 -0.169 0.000 1.153 295 L HN 0.489 nan 8.230 nan 0.000 0.490 296 T N 0.406 114.916 114.554 -0.073 0.000 2.793 296 T HA 0.173 4.523 4.350 0.000 0.000 0.299 296 T C 1.239 175.905 174.700 -0.058 0.000 1.038 296 T CA -0.526 61.542 62.100 -0.053 0.000 0.948 296 T CB 0.868 69.707 68.868 -0.049 0.000 1.231 296 T HN 0.635 nan 8.240 nan 0.000 0.538 297 E N 1.003 121.176 120.200 -0.044 0.000 2.007 297 E HA -0.195 4.155 4.350 0.000 0.000 0.194 297 E C 2.085 178.654 176.600 -0.052 0.000 0.999 297 E CA 1.327 57.703 56.400 -0.041 0.000 0.811 297 E CB -0.309 29.373 29.700 -0.031 0.000 0.762 297 E HN 0.854 nan 8.360 nan 0.000 0.450 298 E N 2.009 122.177 120.200 -0.053 0.000 2.106 298 E HA -0.173 4.177 4.350 0.000 0.000 0.192 298 E C 2.209 178.762 176.600 -0.079 0.000 0.984 298 E CA 1.049 57.414 56.400 -0.058 0.000 0.806 298 E CB -0.390 29.280 29.700 -0.051 0.000 0.750 298 E HN 0.244 nan 8.360 nan 0.000 0.458 299 A N 2.321 125.085 122.820 -0.093 0.000 1.848 299 A HA -0.329 3.991 4.320 0.000 0.000 0.217 299 A C 2.237 179.729 177.584 -0.154 0.000 1.220 299 A CA 2.456 54.412 52.037 -0.135 0.000 0.645 299 A CB -0.989 17.919 19.000 -0.155 0.000 0.842 299 A HN 0.365 nan 8.150 nan 0.000 0.451 300 E N -0.197 119.915 120.200 -0.146 0.000 2.267 300 E HA -0.102 4.248 4.350 0.000 0.000 0.197 300 E C 1.398 177.941 176.600 -0.095 0.000 0.998 300 E CA 1.090 57.408 56.400 -0.137 0.000 0.830 300 E CB -0.312 29.333 29.700 -0.091 0.000 0.751 300 E HN 0.604 nan 8.360 nan 0.000 0.491 301 L N 0.108 121.283 121.223 -0.079 0.000 2.653 301 L HA 0.215 4.555 4.340 0.000 0.000 0.231 301 L C 1.970 178.800 176.870 -0.066 0.000 1.153 301 L CA 0.202 55.006 54.840 -0.061 0.000 0.933 301 L CB -0.024 42.006 42.059 -0.047 0.000 1.175 301 L HN 0.202 nan 8.230 nan 0.000 0.473 302 E N 1.069 121.218 120.200 -0.086 0.000 2.206 302 E HA -0.085 4.265 4.350 0.000 0.000 0.195 302 E C 2.101 178.644 176.600 -0.095 0.000 0.935 302 E CA 0.334 56.683 56.400 -0.086 0.000 0.875 302 E CB 0.281 29.925 29.700 -0.094 0.000 0.841 302 E HN 0.472 nan 8.360 nan 0.000 0.477 303 L N -0.845 120.308 121.223 -0.118 0.000 2.341 303 L HA 0.378 4.718 4.340 0.000 0.000 0.214 303 L C 2.286 179.111 176.870 -0.076 0.000 1.115 303 L CA 1.396 56.167 54.840 -0.115 0.000 0.820 303 L CB -0.275 41.680 42.059 -0.174 0.000 0.944 303 L HN 0.043 nan 8.230 nan 0.000 0.452 304 A N 0.357 123.137 122.820 -0.067 0.000 1.877 304 A HA -0.168 4.152 4.320 0.000 0.000 0.216 304 A C 2.266 179.825 177.584 -0.041 0.000 1.186 304 A CA 1.893 53.906 52.037 -0.040 0.000 0.620 304 A CB -0.575 18.404 19.000 -0.035 0.000 0.822 304 A HN 0.602 nan 8.150 nan 0.000 0.443 305 E N -0.175 119.995 120.200 -0.050 0.000 2.047 305 E HA -0.154 4.196 4.350 0.000 0.000 0.191 305 E C 1.750 178.314 176.600 -0.059 0.000 0.987 305 E CA 0.929 57.300 56.400 -0.048 0.000 0.799 305 E CB -0.328 29.343 29.700 -0.048 0.000 0.752 305 E HN 0.533 nan 8.360 nan 0.000 0.449 306 N N 1.123 119.779 118.700 -0.073 0.000 2.137 306 N HA -0.203 4.537 4.740 0.000 0.000 0.190 306 N C 1.782 177.230 175.510 -0.103 0.000 1.017 306 N CA 0.927 53.922 53.050 -0.093 0.000 0.859 306 N CB -0.295 38.132 38.487 -0.100 0.000 1.002 306 N HN 0.089 nan 8.380 nan 0.000 0.428 307 R N 1.097 121.552 120.500 -0.076 0.000 2.316 307 R HA -0.010 4.330 4.340 0.000 0.000 0.202 307 R C 1.759 178.020 176.300 -0.064 0.000 1.029 307 R CA 0.640 56.700 56.100 -0.066 0.000 1.018 307 R CB 0.150 30.433 30.300 -0.028 0.000 0.888 307 R HN 0.299 nan 8.270 nan 0.000 0.471 308 E N 0.075 120.238 120.200 -0.061 0.000 2.075 308 E HA -0.051 4.299 4.350 0.000 0.000 0.190 308 E C 1.658 178.224 176.600 -0.056 0.000 0.969 308 E CA 0.631 57.004 56.400 -0.045 0.000 0.815 308 E CB 0.103 29.784 29.700 -0.032 0.000 0.776 308 E HN 0.290 nan 8.360 nan 0.000 0.457 309 I N 1.284 121.807 120.570 -0.078 0.000 2.208 309 I HA -0.296 3.874 4.170 0.000 0.000 0.245 309 I C 2.064 178.070 176.117 -0.186 0.000 1.097 309 I CA 1.069 62.322 61.300 -0.079 0.000 1.363 309 I CB -0.329 37.618 38.000 -0.088 0.000 1.051 309 I HN 0.235 nan 8.210 nan 0.000 0.413 310 L N 0.544 121.579 121.223 -0.313 0.000 2.549 310 L HA -0.143 4.197 4.340 0.000 0.000 0.229 310 L C 2.285 179.050 176.870 -0.175 0.000 1.158 310 L CA 0.860 55.427 54.840 -0.455 0.000 0.842 310 L CB -0.533 41.322 42.059 -0.339 0.000 0.952 310 L HN 0.281 nan 8.230 nan 0.000 0.452 311 K N 0.444 120.801 120.400 -0.071 0.000 2.067 311 K HA 0.014 4.334 4.320 0.000 0.000 0.203 311 K C 0.432 177.069 176.600 0.060 0.000 1.048 311 K CA 0.379 56.667 56.287 0.002 0.000 0.954 311 K CB -0.033 32.469 32.500 0.003 0.000 0.737 311 K HN 0.316 nan 8.250 nan 0.000 0.444 312 E N 2.336 122.585 120.200 0.082 0.000 2.415 312 E HA 0.042 4.392 4.350 0.000 0.000 0.262 312 E C -2.353 174.366 176.600 0.199 0.000 1.038 312 E CA -1.730 54.744 56.400 0.124 0.000 0.921 312 E CB -0.026 29.743 29.700 0.115 0.000 0.950 312 E HN 0.010 nan 8.360 nan 0.000 0.438 313 P HA -0.057 nan 4.420 nan 0.000 0.271 313 P C -0.868 176.475 177.300 0.071 0.000 1.238 313 P CA -0.246 62.923 63.100 0.114 0.000 0.794 313 P CB 0.379 32.120 31.700 0.068 0.000 0.959 314 V N 1.072 120.963 119.914 -0.038 0.000 2.555 314 V HA 0.093 4.213 4.120 0.000 0.000 0.286 314 V C 0.601 176.658 176.094 -0.061 0.000 1.044 314 V CA -0.073 62.136 62.300 -0.151 0.000 1.026 314 V CB -0.074 31.616 31.823 -0.223 0.000 0.981 314 V HN 0.544 nan 8.190 nan 0.000 0.480 315 H N 3.669 122.676 119.070 -0.105 0.000 2.517 315 H HA 0.453 5.009 4.556 0.000 0.000 0.317 315 H C 0.740 176.046 175.328 -0.038 0.000 1.080 315 H CA 0.724 56.741 56.048 -0.051 0.000 1.301 315 H CB 1.320 31.073 29.762 -0.014 0.000 1.425 315 H HN 1.038 nan 8.280 nan 0.000 0.471 316 G N 4.120 112.707 108.800 -0.355 0.000 2.470 316 G HA2 -0.170 3.790 3.960 0.000 0.000 0.286 316 G HA3 -0.170 3.790 3.960 0.000 0.000 0.286 316 G C -0.982 173.843 174.900 -0.126 0.000 1.115 316 G CA 0.175 45.266 45.100 -0.015 0.000 1.122 316 G HN 0.558 nan 8.290 nan 0.000 0.522 317 V N 1.448 120.992 119.914 -0.616 0.000 2.524 317 V HA 0.686 4.806 4.120 0.000 0.000 0.297 317 V C -0.670 174.993 176.094 -0.719 0.000 1.035 317 V CA -0.984 61.067 62.300 -0.414 0.000 0.867 317 V CB 1.555 33.251 31.823 -0.212 0.000 1.004 317 V HN 0.440 nan 8.190 nan 0.000 0.426 318 Y N 3.378 123.703 120.300 0.042 0.000 2.406 318 Y HA 0.509 5.059 4.550 0.000 0.000 0.340 318 Y C -0.354 175.609 175.900 0.105 0.000 0.975 318 Y CA -1.018 57.129 58.100 0.079 0.000 1.056 318 Y CB 1.652 40.134 38.460 0.036 0.000 1.210 318 Y HN 0.678 nan 8.280 nan 0.000 0.448 319 Y N 3.291 123.674 120.300 0.137 0.000 2.526 319 Y HA 0.169 4.719 4.550 0.000 0.000 0.330 319 Y C -0.240 175.686 175.900 0.043 0.000 1.156 319 Y CA -0.392 57.724 58.100 0.027 0.000 1.419 319 Y CB 0.556 39.088 38.460 0.119 0.000 1.250 319 Y HN 0.589 nan 8.280 nan 0.000 0.540 320 D N 9.051 129.201 120.400 -0.416 0.000 2.460 320 D HA 0.248 4.888 4.640 0.000 0.000 0.232 320 D C -1.952 173.806 176.300 -0.903 0.000 1.079 320 D CA -2.408 51.286 54.000 -0.510 0.000 0.864 320 D CB 1.570 42.237 40.800 -0.221 0.000 1.048 320 D HN 0.388 nan 8.370 nan 0.000 0.523 321 P HA -0.172 nan 4.420 nan 0.000 0.221 321 P C 1.305 178.424 177.300 -0.302 0.000 1.145 321 P CA 0.793 63.437 63.100 -0.760 0.000 0.795 321 P CB 0.298 31.768 31.700 -0.384 0.000 0.775 322 S N -1.013 114.523 115.700 -0.274 0.000 2.357 322 S HA -0.058 4.412 4.470 0.000 0.000 0.221 322 S C 1.212 175.739 174.600 -0.121 0.000 1.031 322 S CA 0.468 58.565 58.200 -0.173 0.000 0.982 322 S CB -0.641 62.469 63.200 -0.150 0.000 0.853 322 S HN 0.071 nan 8.310 nan 0.000 0.458 323 K N 1.247 121.563 120.400 -0.140 0.000 2.118 323 K HA 0.225 4.545 4.320 0.000 0.000 0.240 323 K C -0.641 175.921 176.600 -0.063 0.000 1.035 323 K CA -0.425 55.808 56.287 -0.091 0.000 0.899 323 K CB 0.117 32.559 32.500 -0.096 0.000 1.085 323 K HN 0.286 nan 8.250 nan 0.000 0.498 324 D N 1.362 121.722 120.400 -0.068 0.000 2.225 324 D HA 0.130 4.770 4.640 0.000 0.000 0.248 324 D C -0.772 175.436 176.300 -0.154 0.000 1.096 324 D CA -0.429 53.524 54.000 -0.079 0.000 0.863 324 D CB 0.968 41.718 40.800 -0.083 0.000 1.156 324 D HN 0.036 nan 8.370 nan 0.000 0.450 325 L N 4.186 125.306 121.223 -0.172 0.000 2.331 325 L HA 0.346 4.686 4.340 0.000 0.000 0.278 325 L C -0.156 176.473 176.870 -0.401 0.000 1.106 325 L CA 0.019 54.670 54.840 -0.315 0.000 0.824 325 L CB 0.674 42.537 42.059 -0.327 0.000 1.142 325 L HN 0.303 nan 8.230 nan 0.000 0.443 326 I N 4.611 124.848 120.570 -0.556 0.000 2.448 326 I HA 0.435 4.605 4.170 0.000 0.000 0.281 326 I C -0.027 175.704 176.117 -0.643 0.000 1.027 326 I CA -0.531 60.377 61.300 -0.653 0.000 1.111 326 I CB 1.555 38.991 38.000 -0.939 0.000 1.236 326 I HN 0.680 nan 8.210 nan 0.000 0.452 327 A N 5.512 127.953 122.820 -0.631 0.000 2.302 327 A HA 0.694 5.014 4.320 0.000 0.000 0.285 327 A C -0.360 177.090 177.584 -0.224 0.000 1.105 327 A CA -0.222 51.508 52.037 -0.511 0.000 0.816 327 A CB 1.116 19.472 19.000 -1.073 0.000 1.067 327 A HN 0.776 nan 8.150 nan 0.000 0.489 328 E N 0.853 121.072 120.200 0.030 0.000 2.321 328 E HA 0.620 4.970 4.350 0.000 0.000 0.278 328 E C -1.741 174.964 176.600 0.175 0.000 0.902 328 E CA -0.428 56.055 56.400 0.138 0.000 0.758 328 E CB 1.351 31.210 29.700 0.266 0.000 1.213 328 E HN 0.606 nan 8.360 nan 0.000 0.426 329 I N 2.530 123.202 120.570 0.169 0.000 2.785 329 I HA 0.393 4.563 4.170 0.000 0.000 0.302 329 I C -0.951 175.289 176.117 0.204 0.000 1.069 329 I CA -0.945 60.480 61.300 0.208 0.000 1.045 329 I CB 2.274 40.400 38.000 0.210 0.000 1.236 329 I HN 0.482 nan 8.210 nan 0.000 0.429 330 Q N 3.469 123.412 119.800 0.239 0.000 2.331 330 Q HA 0.352 4.692 4.340 0.000 0.000 0.272 330 Q C -0.902 175.259 176.000 0.269 0.000 1.062 330 Q CA -0.872 55.051 55.803 0.199 0.000 0.806 330 Q CB 2.615 31.404 28.738 0.084 0.000 1.312 330 Q HN 0.327 nan 8.270 nan 0.000 0.431 331 K N 2.203 122.688 120.400 0.141 0.000 2.316 331 K HA 0.112 4.431 4.320 0.000 0.000 0.289 331 K C -0.166 176.241 176.600 -0.322 0.000 1.070 331 K CA 0.016 56.077 56.287 -0.377 0.000 0.928 331 K CB 0.737 33.001 32.500 -0.392 0.000 1.039 331 K HN 0.619 nan 8.250 nan 0.000 0.480 332 Q N 2.535 122.097 119.800 -0.398 0.000 2.391 332 Q HA 0.135 4.475 4.340 0.000 0.000 0.211 332 Q C 0.606 176.443 176.000 -0.272 0.000 0.908 332 Q CA 0.804 56.467 55.803 -0.233 0.000 0.920 332 Q CB 0.619 29.276 28.738 -0.136 0.000 1.056 332 Q HN 1.019 nan 8.270 nan 0.000 0.523 333 G N 0.855 109.395 108.800 -0.434 0.000 2.663 333 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 333 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 333 G C -0.669 174.083 174.900 -0.247 0.000 1.288 333 G CA -0.367 44.539 45.100 -0.323 0.000 0.836 333 G HN 0.064 nan 8.290 nan 0.000 0.584 334 Q N -1.598 118.104 119.800 -0.163 0.000 2.453 334 Q HA -0.184 4.156 4.340 0.000 0.000 0.294 334 Q C 1.794 177.739 176.000 -0.091 0.000 1.295 334 Q CA 2.817 58.560 55.803 -0.100 0.000 0.853 334 Q CB -1.779 26.913 28.738 -0.078 0.000 1.193 334 Q HN 2.938 nan 8.270 nan 0.000 0.461 335 G N -0.445 108.290 108.800 -0.108 0.000 2.187 335 G HA2 -0.326 3.634 3.960 0.000 0.000 0.261 335 G HA3 -0.326 3.634 3.960 0.000 0.000 0.261 335 G C 0.003 174.919 174.900 0.027 0.000 1.000 335 G CA 0.759 45.877 45.100 0.030 0.000 0.718 335 G HN 0.359 nan 8.290 nan 0.000 0.519 336 Q N -0.922 118.776 119.800 -0.170 0.000 2.325 336 Q HA 0.512 4.852 4.340 0.000 0.000 0.262 336 Q C -0.864 175.019 176.000 -0.196 0.000 0.968 336 Q CA -0.377 55.391 55.803 -0.059 0.000 0.877 336 Q CB 1.157 29.866 28.738 -0.048 0.000 1.253 336 Q HN 0.410 nan 8.270 nan 0.000 0.448 337 W N 1.515 122.916 121.300 0.169 0.000 2.656 337 W HA 0.330 4.990 4.660 0.000 0.000 0.327 337 W C 0.286 176.911 176.519 0.177 0.000 1.041 337 W CA -0.632 56.816 57.345 0.170 0.000 1.229 337 W CB 1.569 31.157 29.460 0.214 0.000 1.397 337 W HN 0.390 nan 8.180 nan 0.000 0.479 338 T N 0.293 115.003 114.554 0.260 0.000 2.902 338 T HA 0.750 5.100 4.350 0.000 0.000 0.283 338 T C -0.986 173.782 174.700 0.112 0.000 1.009 338 T CA -0.528 61.621 62.100 0.081 0.000 1.051 338 T CB 1.145 69.917 68.868 -0.160 0.000 0.999 338 T HN 0.413 nan 8.240 nan 0.000 0.474 339 Y N -0.075 120.217 120.300 -0.014 0.000 2.553 339 Y HA 0.790 5.340 4.550 0.000 0.000 0.347 339 Y C -1.215 174.682 175.900 -0.005 0.000 1.019 339 Y CA -1.468 56.633 58.100 0.002 0.000 1.032 339 Y CB 1.535 40.038 38.460 0.071 0.000 1.284 339 Y HN 0.552 nan 8.280 nan 0.000 0.466 340 Q N 2.506 122.434 119.800 0.214 0.000 2.365 340 Q HA 0.583 4.923 4.340 0.000 0.000 0.269 340 Q C -1.548 174.627 176.000 0.291 0.000 1.061 340 Q CA -0.658 55.277 55.803 0.221 0.000 0.816 340 Q CB 2.727 31.594 28.738 0.215 0.000 1.325 340 Q HN 0.700 nan 8.270 nan 0.000 0.446 341 I N 2.628 123.335 120.570 0.229 0.000 2.488 341 I HA 0.564 4.734 4.170 0.000 0.000 0.299 341 I C -0.802 175.370 176.117 0.090 0.000 0.984 341 I CA -0.580 60.735 61.300 0.024 0.000 1.250 341 I CB 0.742 38.657 38.000 -0.141 0.000 1.389 341 I HN 0.622 nan 8.210 nan 0.000 0.488 342 Y N 2.464 122.644 120.300 -0.200 0.000 2.638 342 Y HA 0.438 4.988 4.550 0.000 0.000 0.334 342 Y C -0.552 175.247 175.900 -0.169 0.000 1.182 342 Y CA -0.849 57.159 58.100 -0.154 0.000 1.102 342 Y CB 0.732 39.147 38.460 -0.076 0.000 1.343 342 Y HN 0.580 nan 8.280 nan 0.000 0.463 343 Q N 0.131 119.930 119.800 -0.003 0.000 2.580 343 Q HA 0.223 4.563 4.340 0.000 0.000 0.239 343 Q C -0.624 175.415 176.000 0.065 0.000 0.873 343 Q CA 0.067 55.815 55.803 -0.091 0.000 0.951 343 Q CB 0.784 29.473 28.738 -0.081 0.000 1.172 343 Q HN 0.563 nan 8.270 nan 0.000 0.616 344 E N 1.985 122.267 120.200 0.136 0.000 2.174 344 E HA 0.282 4.632 4.350 0.000 0.000 0.282 344 E C -2.504 174.192 176.600 0.160 0.000 0.992 344 E CA -2.616 53.863 56.400 0.131 0.000 0.803 344 E CB 0.906 30.648 29.700 0.071 0.000 1.090 344 E HN -0.001 nan 8.360 nan 0.000 0.396 345 P HA -0.033 nan 4.420 nan 0.000 0.261 345 P C -0.250 176.816 177.300 -0.390 0.000 1.183 345 P CA 0.344 63.203 63.100 -0.401 0.000 0.761 345 P CB 0.071 31.503 31.700 -0.447 0.000 0.785 346 F N 0.800 120.552 119.950 -0.330 0.000 2.277 346 F HA -0.190 4.337 4.527 0.000 0.000 0.483 346 F C 0.599 176.288 175.800 -0.184 0.000 0.532 346 F CA 0.739 58.593 58.000 -0.242 0.000 1.650 346 F CB -1.848 37.024 39.000 -0.212 0.000 2.348 346 F HN 0.301 nan 8.300 nan 0.000 0.257 347 K N 1.712 122.141 120.400 0.047 0.000 2.403 347 K HA 0.253 4.573 4.320 0.000 0.000 0.235 347 K C -0.137 176.490 176.600 0.045 0.000 1.142 347 K CA -0.234 56.066 56.287 0.022 0.000 1.114 347 K CB -0.023 32.497 32.500 0.032 0.000 1.777 347 K HN 0.089 nan 8.250 nan 0.000 0.424 348 N N 2.712 121.438 118.700 0.042 0.000 2.431 348 N HA 0.001 4.741 4.740 0.000 0.000 0.265 348 N C 0.970 176.522 175.510 0.069 0.000 1.184 348 N CA 0.138 53.247 53.050 0.099 0.000 0.943 348 N CB 0.948 39.506 38.487 0.118 0.000 1.080 348 N HN 0.321 nan 8.380 nan 0.000 0.477 349 L N 1.186 122.442 121.223 0.055 0.000 2.265 349 L HA -0.085 4.255 4.340 0.000 0.000 0.215 349 L C 1.097 178.095 176.870 0.213 0.000 1.117 349 L CA 1.246 56.139 54.840 0.089 0.000 0.782 349 L CB -0.171 41.854 42.059 -0.057 0.000 0.914 349 L HN 0.555 nan 8.230 nan 0.000 0.441 350 K N -0.872 119.646 120.400 0.197 0.000 2.625 350 K HA 0.321 4.641 4.320 0.000 0.000 0.284 350 K C -1.315 175.370 176.600 0.142 0.000 0.984 350 K CA -0.472 55.945 56.287 0.217 0.000 0.865 350 K CB 1.908 34.623 32.500 0.358 0.000 1.468 350 K HN -0.099 nan 8.250 nan 0.000 0.407 351 T N -0.883 113.700 114.554 0.048 0.000 2.916 351 T HA 0.839 5.189 4.350 0.000 0.000 0.305 351 T C -0.340 174.155 174.700 -0.342 0.000 1.119 351 T CA -0.468 61.557 62.100 -0.125 0.000 1.008 351 T CB 1.854 70.746 68.868 0.039 0.000 1.129 351 T HN 0.742 nan 8.240 nan 0.000 0.480 352 G N 0.975 109.252 108.800 -0.871 0.000 2.687 352 G HA2 0.722 4.682 3.960 0.000 0.000 0.291 352 G HA3 0.722 4.682 3.960 0.000 0.000 0.291 352 G C -1.867 172.761 174.900 -0.453 0.000 1.420 352 G CA -1.222 43.456 45.100 -0.704 0.000 0.796 352 G HN 0.988 nan 8.290 nan 0.000 0.485 353 K N -1.037 119.353 120.400 -0.017 0.000 2.378 353 K HA 0.586 4.906 4.320 0.000 0.000 0.252 353 K C -1.919 174.911 176.600 0.383 0.000 0.931 353 K CA -1.002 55.393 56.287 0.180 0.000 0.794 353 K CB 2.521 35.096 32.500 0.125 0.000 1.181 353 K HN 0.372 nan 8.250 nan 0.000 0.425 354 Y N 2.544 123.042 120.300 0.329 0.000 2.804 354 Y HA 0.390 4.940 4.550 0.000 0.000 0.330 354 Y C -0.694 175.368 175.900 0.270 0.000 1.092 354 Y CA -0.820 57.461 58.100 0.302 0.000 1.315 354 Y CB 0.326 38.973 38.460 0.312 0.000 1.188 354 Y HN 0.807 nan 8.280 nan 0.000 0.512 355 A N 6.612 129.434 122.820 0.004 0.000 2.354 355 A HA 0.593 4.913 4.320 0.000 0.000 0.281 355 A C -0.070 177.416 177.584 -0.164 0.000 1.174 355 A CA -0.522 51.497 52.037 -0.030 0.000 0.828 355 A CB 0.204 19.202 19.000 -0.003 0.000 1.099 355 A HN 0.818 nan 8.150 nan 0.000 0.516 356 R N 2.817 123.267 120.500 -0.082 0.000 2.711 356 R HA 0.417 4.757 4.340 0.000 0.000 0.284 356 R C 0.761 177.043 176.300 -0.030 0.000 0.968 356 R CA -1.031 55.021 56.100 -0.079 0.000 0.924 356 R CB 1.447 31.740 30.300 -0.011 0.000 1.162 356 R HN 0.793 nan 8.270 nan 0.000 0.465 357 M N 1.372 120.954 119.600 -0.031 0.000 2.697 357 M HA -0.077 4.403 4.480 0.000 0.000 0.276 357 M C 1.398 177.689 176.300 -0.015 0.000 1.078 357 M CA 1.897 57.184 55.300 -0.022 0.000 1.079 357 M CB -0.924 31.664 32.600 -0.020 0.000 1.207 357 M HN 0.681 nan 8.290 nan 0.000 0.506 363 N N 2.587 121.275 118.700 -0.020 0.000 2.500 363 N HA 0.138 4.878 4.740 0.000 0.000 0.236 363 N C 0.563 176.086 175.510 0.021 0.000 1.022 363 N CA -0.247 52.772 53.050 -0.053 0.000 0.935 363 N CB 1.421 39.810 38.487 -0.162 0.000 1.147 363 N HN 0.506 nan 8.380 nan 0.000 0.512 364 D N 2.780 123.237 120.400 0.094 0.000 2.190 364 D HA -0.132 4.508 4.640 0.000 0.000 0.200 364 D C 1.586 178.000 176.300 0.191 0.000 0.992 364 D CA 1.164 55.314 54.000 0.250 0.000 0.854 364 D CB 0.592 41.537 40.800 0.242 0.000 0.936 364 D HN 0.383 nan 8.370 nan 0.000 0.462 365 V N -0.223 119.748 119.914 0.095 0.000 2.599 365 V HA -0.064 4.056 4.120 0.000 0.000 0.245 365 V C 2.305 178.438 176.094 0.065 0.000 1.046 365 V CA 1.008 63.392 62.300 0.140 0.000 1.065 365 V CB -0.249 31.707 31.823 0.222 0.000 0.703 365 V HN 0.109 nan 8.190 nan 0.000 0.464 366 K N 0.269 120.546 120.400 -0.205 0.000 2.026 366 K HA -0.254 4.066 4.320 0.000 0.000 0.208 366 K C 2.259 178.749 176.600 -0.183 0.000 1.048 366 K CA 1.811 57.776 56.287 -0.537 0.000 0.929 366 K CB -0.132 31.790 32.500 -0.964 0.000 0.713 366 K HN 0.426 nan 8.250 nan 0.000 0.439 367 Q N 0.277 120.024 119.800 -0.088 0.000 2.062 367 Q HA -0.203 4.137 4.340 0.000 0.000 0.209 367 Q C 2.040 177.875 176.000 -0.275 0.000 0.996 367 Q CA 1.993 57.791 55.803 -0.008 0.000 0.859 367 Q CB -0.150 28.737 28.738 0.248 0.000 0.920 367 Q HN 0.383 nan 8.270 nan 0.000 0.415 368 L N -0.056 120.904 121.223 -0.439 0.000 2.240 368 L HA -0.093 4.247 4.340 0.000 0.000 0.211 368 L C 2.178 178.944 176.870 -0.173 0.000 1.106 368 L CA 1.979 56.423 54.840 -0.660 0.000 0.793 368 L CB -0.787 40.854 42.059 -0.696 0.000 0.927 368 L HN 0.367 nan 8.230 nan 0.000 0.446 369 T N -0.689 113.927 114.554 0.103 0.000 2.857 369 T HA -0.159 4.191 4.350 0.000 0.000 0.266 369 T C 1.624 176.391 174.700 0.112 0.000 1.048 369 T CA 1.461 63.757 62.100 0.326 0.000 1.139 369 T CB 0.042 69.133 68.868 0.373 0.000 0.874 369 T HN 0.452 nan 8.240 nan 0.000 0.455 370 E N 0.614 120.788 120.200 -0.043 0.000 2.106 370 E HA 0.039 4.389 4.350 0.000 0.000 0.192 370 E C 2.524 178.876 176.600 -0.413 0.000 0.984 370 E CA 0.869 57.182 56.400 -0.144 0.000 0.806 370 E CB -0.251 29.427 29.700 -0.038 0.000 0.750 370 E HN 0.571 nan 8.360 nan 0.000 0.458 371 A N 1.164 123.621 122.820 -0.604 0.000 1.978 371 A HA -0.170 4.150 4.320 0.000 0.000 0.220 371 A C 2.427 179.735 177.584 -0.460 0.000 1.170 371 A CA 1.662 53.205 52.037 -0.823 0.000 0.636 371 A CB -0.696 17.913 19.000 -0.652 0.000 0.810 371 A HN 0.276 nan 8.150 nan 0.000 0.448 372 V N -2.722 117.010 119.914 -0.303 0.000 3.406 372 V HA -0.046 4.074 4.120 0.000 0.000 0.263 372 V C 1.736 177.761 176.094 -0.114 0.000 1.172 372 V CA 1.674 63.770 62.300 -0.340 0.000 1.140 372 V CB -0.438 30.997 31.823 -0.645 0.000 0.784 372 V HN 0.598 nan 8.190 nan 0.000 0.467 373 Q N -0.277 119.463 119.800 -0.101 0.000 2.123 373 Q HA 0.001 4.341 4.340 0.000 0.000 0.196 373 Q C 2.184 178.196 176.000 0.019 0.000 0.958 373 Q CA 0.945 56.758 55.803 0.017 0.000 0.841 373 Q CB -0.156 28.455 28.738 -0.211 0.000 0.915 373 Q HN 0.391 nan 8.270 nan 0.000 0.455 374 K N 1.435 121.747 120.400 -0.147 0.000 2.026 374 K HA -0.100 4.220 4.320 0.000 0.000 0.208 374 K C 1.894 178.339 176.600 -0.258 0.000 1.048 374 K CA 1.220 57.411 56.287 -0.160 0.000 0.929 374 K CB -0.374 32.002 32.500 -0.207 0.000 0.713 374 K HN 0.212 nan 8.250 nan 0.000 0.439 375 I N 0.576 120.966 120.570 -0.301 0.000 2.163 375 I HA -0.296 3.874 4.170 0.000 0.000 0.243 375 I C 2.126 178.131 176.117 -0.187 0.000 1.085 375 I CA 1.526 62.619 61.300 -0.346 0.000 1.347 375 I CB -0.631 37.186 38.000 -0.305 0.000 1.044 375 I HN 0.160 nan 8.210 nan 0.000 0.408 376 T N 0.364 114.917 114.554 -0.001 0.000 2.652 376 T HA -0.188 4.162 4.350 0.000 0.000 0.267 376 T C 1.886 176.370 174.700 -0.359 0.000 1.039 376 T CA 2.211 64.263 62.100 -0.080 0.000 1.153 376 T CB -0.529 68.312 68.868 -0.046 0.000 0.863 376 T HN 0.397 nan 8.240 nan 0.000 0.428 377 T N 2.455 116.807 114.554 -0.336 0.000 2.565 377 T HA -0.221 4.129 4.350 0.000 0.000 0.265 377 T C 1.862 176.295 174.700 -0.444 0.000 1.082 377 T CA 1.838 63.745 62.100 -0.322 0.000 1.173 377 T CB -0.630 68.187 68.868 -0.084 0.000 0.864 377 T HN 0.567 nan 8.240 nan 0.000 0.425 378 E N 0.635 120.479 120.200 -0.593 0.000 2.108 378 E HA -0.205 4.145 4.350 0.000 0.000 0.203 378 E C 2.519 178.803 176.600 -0.526 0.000 1.022 378 E CA 1.469 57.323 56.400 -0.909 0.000 0.823 378 E CB -0.329 28.716 29.700 -1.092 0.000 0.744 378 E HN 0.363 nan 8.360 nan 0.000 0.456 379 S N 0.405 115.935 115.700 -0.283 0.000 2.353 379 S HA -0.159 4.311 4.470 0.000 0.000 0.222 379 S C 2.019 176.511 174.600 -0.179 0.000 1.035 379 S CA 1.024 59.237 58.200 0.023 0.000 1.025 379 S CB -0.233 62.962 63.200 -0.009 0.000 0.902 379 S HN 0.190 nan 8.310 nan 0.000 0.440 380 I N 1.072 121.412 120.570 -0.383 0.000 2.151 380 I HA -0.185 3.985 4.170 0.000 0.000 0.243 380 I C 2.231 178.142 176.117 -0.342 0.000 1.080 380 I CA 1.197 62.206 61.300 -0.485 0.000 1.339 380 I CB -0.448 37.179 38.000 -0.622 0.000 1.039 380 I HN 0.220 nan 8.210 nan 0.000 0.409 381 V N 0.859 120.564 119.914 -0.348 0.000 2.307 381 V HA -0.244 3.876 4.120 0.000 0.000 0.245 381 V C 2.210 178.256 176.094 -0.080 0.000 1.045 381 V CA 1.858 64.044 62.300 -0.190 0.000 1.024 381 V CB -0.343 31.442 31.823 -0.064 0.000 0.651 381 V HN 0.313 nan 8.190 nan 0.000 0.449 382 I N -1.726 118.634 120.570 -0.350 0.000 2.333 382 I HA -0.138 4.032 4.170 0.000 0.000 0.246 382 I C 2.090 177.755 176.117 -0.753 0.000 1.106 382 I CA 1.471 62.360 61.300 -0.685 0.000 1.411 382 I CB -0.174 36.985 38.000 -1.402 0.000 1.082 382 I HN 0.372 nan 8.210 nan 0.000 0.420 383 W N -0.309 120.783 121.300 -0.347 0.000 2.868 383 W HA 0.380 5.040 4.660 -0.000 0.000 0.320 383 W C 1.580 177.637 176.519 -0.770 0.000 1.076 383 W CA 0.679 57.638 57.345 -0.644 0.000 1.576 383 W CB -0.110 28.681 29.460 -1.116 0.000 1.030 383 W HN 0.301 nan 8.180 nan 0.000 0.558 384 G N 1.900 110.296 108.800 -0.673 0.000 2.179 384 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 384 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 384 G C 0.342 175.106 174.900 -0.226 0.000 0.977 384 G CA 1.075 45.820 45.100 -0.590 0.000 0.641 384 G HN 0.381 nan 8.290 nan 0.000 0.533 385 K N -0.768 119.515 120.400 -0.194 0.000 2.279 385 K HA 0.843 5.163 4.320 0.000 0.000 0.238 385 K C -0.020 176.427 176.600 -0.254 0.000 1.084 385 K CA -0.229 55.983 56.287 -0.126 0.000 0.885 385 K CB 1.264 33.833 32.500 0.115 0.000 1.319 385 K HN 0.452 nan 8.250 nan 0.000 0.494 386 T N -1.562 112.916 114.554 -0.128 0.000 2.912 386 T HA 0.546 4.896 4.350 0.000 0.000 0.288 386 T C -2.643 171.998 174.700 -0.097 0.000 1.030 386 T CA -2.208 59.816 62.100 -0.126 0.000 1.020 386 T CB 1.438 70.292 68.868 -0.023 0.000 1.056 386 T HN 0.369 nan 8.240 nan 0.000 0.480 387 P HA 0.286 nan 4.420 nan 0.000 0.274 387 P C -0.800 176.383 177.300 -0.195 0.000 1.256 387 P CA -0.759 62.134 63.100 -0.345 0.000 0.795 387 P CB 0.481 31.721 31.700 -0.767 0.000 1.038 388 K N 1.703 121.962 120.400 -0.236 0.000 2.240 388 K HA 0.316 4.636 4.320 0.000 0.000 0.271 388 K C -0.955 175.531 176.600 -0.190 0.000 1.018 388 K CA -0.442 55.777 56.287 -0.113 0.000 0.874 388 K CB 0.086 32.514 32.500 -0.119 0.000 1.098 388 K HN 0.213 nan 8.250 nan 0.000 0.458 389 F N 2.834 122.731 119.950 -0.089 0.000 2.375 389 F HA 0.274 4.801 4.527 -0.000 0.000 0.333 389 F C 0.716 176.429 175.800 -0.145 0.000 1.104 389 F CA -0.205 57.733 58.000 -0.104 0.000 1.149 389 F CB 0.978 39.925 39.000 -0.087 0.000 1.190 389 F HN 0.206 nan 8.300 nan 0.000 0.533 390 K N 4.838 125.259 120.400 0.033 0.000 2.464 390 K HA 0.443 4.763 4.320 0.000 0.000 0.252 390 K C -1.153 175.441 176.600 -0.010 0.000 1.000 390 K CA -0.377 55.898 56.287 -0.020 0.000 0.951 390 K CB 1.380 33.886 32.500 0.010 0.000 1.183 390 K HN 0.505 nan 8.250 nan 0.000 0.445 391 L N 4.236 125.393 121.223 -0.110 0.000 2.334 391 L HA 0.337 4.677 4.340 0.000 0.000 0.277 391 L C -1.784 175.088 176.870 0.003 0.000 1.075 391 L CA -1.974 52.785 54.840 -0.134 0.000 0.804 391 L CB 1.018 42.811 42.059 -0.443 0.000 1.174 391 L HN 0.332 nan 8.230 nan 0.000 0.438 392 P HA 0.293 nan 4.420 nan 0.000 0.209 392 P C -0.661 176.712 177.300 0.122 0.000 1.843 392 P CA 0.245 63.413 63.100 0.114 0.000 0.985 392 P CB 0.445 32.257 31.700 0.185 0.000 1.904 393 I N -0.922 119.700 120.570 0.088 0.000 2.984 393 I HA 0.260 4.430 4.170 0.000 0.000 0.303 393 I C -1.345 174.763 176.117 -0.015 0.000 1.381 393 I CA -1.103 60.240 61.300 0.072 0.000 0.988 393 I CB 3.156 41.214 38.000 0.096 0.000 1.307 393 I HN -0.098 nan 8.210 nan 0.000 0.460 394 Q N 5.442 125.202 119.800 -0.067 0.000 2.261 394 Q HA 0.174 4.514 4.340 0.000 0.000 0.252 394 Q C 0.414 176.135 176.000 -0.464 0.000 0.915 394 Q CA -0.248 55.444 55.803 -0.185 0.000 0.915 394 Q CB 1.824 30.514 28.738 -0.081 0.000 1.204 394 Q HN 0.745 nan 8.270 nan 0.000 0.421 395 K N 3.339 123.272 120.400 -0.777 0.000 2.015 395 K HA -0.263 4.057 4.320 0.000 0.000 0.216 395 K C 1.483 177.773 176.600 -0.517 0.000 1.052 395 K CA 1.994 57.544 56.287 -1.227 0.000 0.937 395 K CB 0.055 32.144 32.500 -0.686 0.000 0.719 395 K HN 0.705 nan 8.250 nan 0.000 0.446 396 E N -0.133 119.897 120.200 -0.283 0.000 2.108 396 E HA -0.235 4.115 4.350 0.000 0.000 0.203 396 E C 2.012 178.516 176.600 -0.160 0.000 1.022 396 E CA 2.197 58.489 56.400 -0.180 0.000 0.823 396 E CB -0.351 29.275 29.700 -0.125 0.000 0.744 396 E HN 0.503 nan 8.360 nan 0.000 0.456 397 T N 0.699 115.198 114.554 -0.092 0.000 2.668 397 T HA -0.165 4.185 4.350 0.000 0.000 0.262 397 T C 1.384 176.155 174.700 0.118 0.000 1.045 397 T CA 1.131 63.265 62.100 0.057 0.000 1.152 397 T CB -0.639 68.308 68.868 0.132 0.000 0.864 397 T HN 0.441 nan 8.240 nan 0.000 0.419 398 W N 2.184 123.395 121.300 -0.149 0.000 2.305 398 W HA -0.208 4.452 4.660 -0.000 0.000 0.308 398 W C 1.786 178.315 176.519 0.017 0.000 1.226 398 W CA 1.654 58.927 57.345 -0.120 0.000 1.253 398 W CB -0.132 29.140 29.460 -0.314 0.000 1.146 398 W HN 0.423 nan 8.180 nan 0.000 0.507 399 E N -0.802 119.374 120.200 -0.040 0.000 2.230 399 E HA -0.118 4.232 4.350 0.000 0.000 0.192 399 E C 2.079 178.481 176.600 -0.331 0.000 0.987 399 E CA 1.451 57.794 56.400 -0.095 0.000 0.841 399 E CB -0.190 29.456 29.700 -0.091 0.000 0.783 399 E HN 0.123 nan 8.360 nan 0.000 0.481 400 T N -0.095 114.213 114.554 -0.410 0.000 2.746 400 T HA -0.143 4.207 4.350 0.000 0.000 0.267 400 T C 0.882 175.089 174.700 -0.821 0.000 1.039 400 T CA 0.953 62.604 62.100 -0.749 0.000 1.142 400 T CB -0.017 68.133 68.868 -1.196 0.000 0.866 400 T HN 0.337 nan 8.240 nan 0.000 0.444 401 W N -0.054 121.078 121.300 -0.280 0.000 2.868 401 W HA 0.303 4.963 4.660 0.000 0.000 0.320 401 W C 1.727 177.932 176.519 -0.522 0.000 1.076 401 W CA -1.028 56.112 57.345 -0.340 0.000 1.576 401 W CB -0.327 29.047 29.460 -0.143 0.000 1.030 401 W HN 0.442 nan 8.180 nan 0.000 0.558 402 W N 1.502 122.482 121.300 -0.534 0.000 2.467 402 W HA -0.089 4.571 4.660 -0.000 0.000 0.275 402 W C 1.380 177.660 176.519 -0.398 0.000 1.239 402 W CA 1.766 58.696 57.345 -0.692 0.000 1.266 402 W CB -1.614 26.864 29.460 -1.637 0.000 1.112 402 W HN -0.155 nan 8.180 nan 0.000 0.576 403 T N -1.205 112.509 114.554 -1.400 0.000 3.113 403 T HA -0.091 4.259 4.350 0.000 0.000 0.263 403 T C 1.273 175.793 174.700 -0.301 0.000 1.143 403 T CA 1.330 62.811 62.100 -1.033 0.000 1.090 403 T CB -0.281 67.844 68.868 -1.238 0.000 0.922 403 T HN 0.092 nan 8.240 nan 0.000 0.521 404 E N 0.188 120.104 120.200 -0.472 0.000 2.427 404 E HA 0.052 4.402 4.350 0.000 0.000 0.196 404 E C 0.203 176.598 176.600 -0.342 0.000 1.028 404 E CA 0.565 56.688 56.400 -0.461 0.000 0.864 404 E CB -0.036 29.227 29.700 -0.728 0.000 0.813 404 E HN 0.784 nan 8.360 nan 0.000 0.514 405 Y N -2.455 117.927 120.300 0.136 0.000 2.563 405 Y HA 0.226 4.776 4.550 0.000 0.000 0.250 405 Y C 0.175 176.203 175.900 0.213 0.000 1.126 405 Y CA -1.218 56.967 58.100 0.141 0.000 1.231 405 Y CB -0.407 38.120 38.460 0.113 0.000 1.288 405 Y HN 0.040 nan 8.280 nan 0.000 0.537 406 W N 2.922 124.346 121.300 0.206 0.000 2.150 406 W HA 0.192 4.852 4.660 -0.000 0.000 0.341 406 W C 0.285 176.868 176.519 0.108 0.000 1.276 406 W CA 0.635 58.124 57.345 0.240 0.000 1.238 406 W CB 1.123 30.836 29.460 0.422 0.000 1.128 406 W HN 0.081 nan 8.180 nan 0.000 0.581 407 Q N 2.164 121.715 119.800 -0.414 0.000 1.921 407 Q HA 0.145 4.485 4.340 0.000 0.000 0.192 407 Q C 0.296 176.036 176.000 -0.435 0.000 0.755 407 Q CA -0.047 55.576 55.803 -0.301 0.000 0.904 407 Q CB 0.967 29.567 28.738 -0.230 0.000 1.222 407 Q HN 0.457 nan 8.270 nan 0.000 0.417 408 A N 0.725 123.084 122.820 -0.768 0.000 2.450 408 A HA 0.536 4.856 4.320 0.000 0.000 0.281 408 A C 1.141 178.461 177.584 -0.440 0.000 1.372 408 A CA 0.666 52.179 52.037 -0.873 0.000 0.886 408 A CB 0.270 18.155 19.000 -1.859 0.000 1.462 408 A HN 0.143 nan 8.150 nan 0.000 0.514 409 T N -3.912 110.295 114.554 -0.579 0.000 2.986 409 T HA 0.227 4.577 4.350 0.000 0.000 0.264 409 T C 0.201 174.894 174.700 -0.011 0.000 0.964 409 T CA -0.187 61.806 62.100 -0.178 0.000 0.895 409 T CB -0.169 68.650 68.868 -0.082 0.000 1.163 409 T HN 0.728 nan 8.240 nan 0.000 0.517 410 W N 1.062 122.565 121.300 0.338 0.000 2.497 410 W HA 0.797 5.457 4.660 -0.000 0.000 0.359 410 W C -0.999 175.814 176.519 0.490 0.000 1.131 410 W CA -1.818 55.731 57.345 0.341 0.000 1.280 410 W CB 0.550 30.237 29.460 0.379 0.000 1.319 410 W HN -0.061 nan 8.180 nan 0.000 0.626 411 I N 2.946 123.893 120.570 0.628 0.000 2.512 411 I HA 0.188 4.358 4.170 0.000 0.000 0.287 411 I C -2.169 174.089 176.117 0.234 0.000 1.069 411 I CA -2.213 59.318 61.300 0.385 0.000 1.056 411 I CB 2.322 40.322 38.000 -0.000 0.000 1.229 411 I HN -0.042 nan 8.210 nan 0.000 0.429 412 P HA 0.209 nan 4.420 nan 0.000 0.274 412 P C -0.459 176.728 177.300 -0.188 0.000 1.231 412 P CA -0.223 62.990 63.100 0.188 0.000 0.790 412 P CB 0.937 32.916 31.700 0.465 0.000 0.951 413 E N 0.844 120.962 120.200 -0.138 0.000 2.408 413 E HA 0.203 4.553 4.350 0.000 0.000 0.259 413 E C -0.585 175.907 176.600 -0.180 0.000 1.110 413 E CA 0.318 56.532 56.400 -0.310 0.000 0.929 413 E CB 0.263 29.863 29.700 -0.167 0.000 0.971 413 E HN 0.465 nan 8.360 nan 0.000 0.438 414 W N 0.086 121.271 121.300 -0.192 0.000 3.025 414 W HA 0.494 5.154 4.660 0.000 0.000 0.343 414 W C -1.247 174.973 176.519 -0.499 0.000 1.246 414 W CA -0.959 56.185 57.345 -0.335 0.000 1.178 414 W CB 0.325 29.456 29.460 -0.548 0.000 1.463 414 W HN 0.538 nan 8.180 nan 0.000 0.578 415 E N 0.147 120.161 120.200 -0.310 0.000 2.412 415 E HA 0.642 4.992 4.350 0.000 0.000 0.279 415 E C -1.954 174.246 176.600 -0.666 0.000 0.984 415 E CA -0.931 55.153 56.400 -0.527 0.000 0.788 415 E CB 2.115 31.692 29.700 -0.205 0.000 1.277 415 E HN 0.236 nan 8.360 nan 0.000 0.455 416 F N 0.590 120.508 119.950 -0.054 0.000 2.422 416 F HA 0.527 5.054 4.527 0.000 0.000 0.333 416 F C -0.084 175.692 175.800 -0.039 0.000 1.095 416 F CA -0.793 57.150 58.000 -0.096 0.000 1.038 416 F CB 1.873 40.814 39.000 -0.098 0.000 1.156 416 F HN 0.221 nan 8.300 nan 0.000 0.483 417 V N 2.157 122.151 119.914 0.133 0.000 2.715 417 V HA 0.353 4.473 4.120 0.000 0.000 0.310 417 V C -0.358 175.789 176.094 0.088 0.000 1.054 417 V CA -1.040 61.314 62.300 0.090 0.000 0.928 417 V CB 2.012 33.875 31.823 0.067 0.000 1.007 417 V HN 0.675 nan 8.190 nan 0.000 0.437 418 N N 2.132 120.875 118.700 0.071 0.000 3.091 418 N HA 0.152 4.892 4.740 0.000 0.000 0.255 418 N C -0.083 175.455 175.510 0.047 0.000 1.204 418 N CA 0.038 53.122 53.050 0.056 0.000 0.990 418 N CB 1.195 39.711 38.487 0.049 0.000 1.260 418 N HN 0.812 nan 8.380 nan 0.000 0.502 419 T N 1.796 116.378 114.554 0.048 0.000 2.900 419 T HA 0.213 4.563 4.350 0.000 0.000 0.307 419 T C -2.136 172.570 174.700 0.010 0.000 1.065 419 T CA -0.861 61.261 62.100 0.038 0.000 1.105 419 T CB 0.459 69.352 68.868 0.042 0.000 0.979 419 T HN 0.270 nan 8.240 nan 0.000 0.544 420 P HA 0.276 nan 4.420 nan 0.000 0.276 420 P C -2.249 174.988 177.300 -0.105 0.000 1.230 420 P CA -1.689 61.388 63.100 -0.037 0.000 0.776 420 P CB 0.646 32.336 31.700 -0.017 0.000 0.888 421 P HA -0.061 nan 4.420 nan 0.000 0.239 421 P C 1.259 178.350 177.300 -0.348 0.000 1.184 421 P CA 0.593 63.584 63.100 -0.183 0.000 0.760 421 P CB 0.151 31.768 31.700 -0.137 0.000 0.884 422 L N -0.547 120.420 121.223 -0.426 0.000 2.023 422 L HA -0.068 4.272 4.340 0.000 0.000 0.205 422 L C 2.580 178.595 176.870 -1.425 0.000 1.073 422 L CA 1.493 55.815 54.840 -0.864 0.000 0.745 422 L CB -1.878 39.874 42.059 -0.513 0.000 0.900 422 L HN -0.073 nan 8.230 nan 0.000 0.435 423 V N 0.427 119.835 119.914 -0.842 0.000 2.759 423 V HA -0.215 3.905 4.120 0.000 0.000 0.256 423 V C 2.534 178.435 176.094 -0.321 0.000 1.080 423 V CA 1.202 63.132 62.300 -0.617 0.000 1.101 423 V CB -0.827 30.953 31.823 -0.071 0.000 0.698 423 V HN 0.516 nan 8.190 nan 0.000 0.477 424 K N 0.042 120.258 120.400 -0.308 0.000 2.281 424 K HA -0.191 4.129 4.320 0.000 0.000 0.203 424 K C 1.606 178.071 176.600 -0.224 0.000 1.046 424 K CA 1.476 57.651 56.287 -0.186 0.000 0.938 424 K CB 0.003 32.392 32.500 -0.185 0.000 0.737 424 K HN 0.442 nan 8.250 nan 0.000 0.458 425 L N -0.579 120.349 121.223 -0.493 0.000 3.016 425 L HA 0.255 4.595 4.340 0.000 0.000 0.267 425 L C 0.267 176.999 176.870 -0.231 0.000 1.182 425 L CA 0.078 54.655 54.840 -0.439 0.000 0.997 425 L CB 0.160 41.839 42.059 -0.633 0.000 1.354 425 L HN 0.211 nan 8.230 nan 0.000 0.569 426 W N -1.997 119.068 121.300 -0.393 0.000 3.177 426 W HA 0.109 4.769 4.660 -0.000 0.000 0.309 426 W C 0.387 176.505 176.519 -0.670 0.000 1.224 426 W CA -0.184 56.728 57.345 -0.723 0.000 1.718 426 W CB 0.451 28.909 29.460 -1.670 0.000 1.078 426 W HN 0.105 nan 8.180 nan 0.000 0.618 427 Y N 0.144 120.496 120.300 0.086 0.000 2.706 427 Y HA 0.240 4.790 4.550 0.000 0.000 0.255 427 Y C 1.005 176.939 175.900 0.056 0.000 1.163 427 Y CA -0.522 57.636 58.100 0.097 0.000 1.174 427 Y CB -0.356 38.159 38.460 0.090 0.000 1.200 427 Y HN -0.286 nan 8.280 nan 0.000 0.544 428 Q N 1.704 121.586 119.800 0.136 0.000 2.337 428 Q HA 0.203 4.543 4.340 0.000 0.000 0.270 428 Q C -0.238 175.807 176.000 0.075 0.000 1.002 428 Q CA 0.220 56.069 55.803 0.077 0.000 0.888 428 Q CB 1.924 30.684 28.738 0.037 0.000 1.222 428 Q HN 0.516 nan 8.270 nan 0.000 0.400 429 L N 1.518 122.772 121.223 0.052 0.000 2.491 429 L HA 0.714 5.054 4.340 0.000 0.000 0.264 429 L C 0.122 177.001 176.870 0.015 0.000 1.053 429 L CA 0.010 54.874 54.840 0.040 0.000 0.858 429 L CB 1.569 43.651 42.059 0.040 0.000 1.519 429 L HN 0.781 nan 8.230 nan 0.000 0.508 430 E N 0.000 120.204 120.200 0.007 0.000 2.725 430 E HA 0.000 4.350 4.350 0.000 0.000 0.291 430 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 430 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 430 E HN 0.000 nan 8.360 nan 0.000 0.440