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 3det_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.265 176.300 -0.058 0.000 2.045 1 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 1 D CB 0.000 40.756 40.800 -0.074 0.000 0.688 2 I N 1.060 121.591 120.570 -0.066 0.000 2.826 2 I HA 0.038 4.207 4.170 -0.001 0.000 0.295 2 I C 0.413 176.485 176.117 -0.074 0.000 1.213 2 I CA -0.109 61.153 61.300 -0.063 0.000 1.436 2 I CB 0.338 38.293 38.000 -0.076 0.000 1.348 2 I HN 0.312 nan 8.210 nan 0.000 0.570 3 V N 8.094 127.979 119.914 -0.049 0.000 2.311 3 V HA 0.298 4.417 4.120 -0.001 0.000 0.275 3 V C 0.338 176.412 176.094 -0.032 0.000 1.022 3 V CA -0.546 61.730 62.300 -0.041 0.000 0.830 3 V CB 1.204 33.013 31.823 -0.024 0.000 1.012 3 V HN 0.421 nan 8.190 nan 0.000 0.452 4 L N 4.523 125.720 121.223 -0.044 0.000 2.312 4 L HA 0.625 4.965 4.340 -0.001 0.000 0.281 4 L C 0.349 177.222 176.870 0.006 0.000 1.070 4 L CA 0.077 54.896 54.840 -0.034 0.000 0.805 4 L CB 1.334 43.347 42.059 -0.077 0.000 1.174 4 L HN 0.477 nan 8.230 nan 0.000 0.434 5 T N 2.292 116.863 114.554 0.028 0.000 2.965 5 T HA 0.282 4.631 4.350 -0.001 0.000 0.306 5 T C -0.656 174.091 174.700 0.078 0.000 0.991 5 T CA -0.680 61.450 62.100 0.051 0.000 1.001 5 T CB 1.150 70.043 68.868 0.041 0.000 0.984 5 T HN 0.486 nan 8.240 nan 0.000 0.446 6 Q N 1.540 121.404 119.800 0.106 0.000 2.235 6 Q HA 0.424 4.763 4.340 -0.001 0.000 0.250 6 Q C 1.122 177.201 176.000 0.130 0.000 0.909 6 Q CA -0.528 55.363 55.803 0.147 0.000 0.910 6 Q CB 1.829 30.689 28.738 0.204 0.000 1.223 6 Q HN 0.612 nan 8.270 nan 0.000 0.432 7 S N 2.578 118.361 115.700 0.137 0.000 2.343 7 S HA 0.014 4.483 4.470 -0.001 0.000 0.212 7 S C -1.528 173.123 174.600 0.084 0.000 1.033 7 S CA 0.556 58.818 58.200 0.102 0.000 1.004 7 S CB -0.595 62.665 63.200 0.100 0.000 0.977 7 S HN 0.549 nan 8.310 nan 0.000 0.427 8 P HA 0.444 nan 4.420 nan 0.000 0.293 8 P C -0.251 177.096 177.300 0.078 0.000 1.300 8 P CA -0.146 62.994 63.100 0.067 0.000 0.792 8 P CB 1.326 33.059 31.700 0.055 0.000 0.925 9 A N 4.231 127.091 122.820 0.067 0.000 2.019 9 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 9 A C 0.867 178.489 177.584 0.063 0.000 1.164 9 A CA 1.218 53.297 52.037 0.070 0.000 0.644 9 A CB -0.566 18.468 19.000 0.056 0.000 0.805 9 A HN 0.591 nan 8.150 nan 0.000 0.449 10 I N -0.430 120.173 120.570 0.054 0.000 2.685 10 I HA 0.340 4.509 4.170 -0.001 0.000 0.289 10 I C -0.633 175.512 176.117 0.047 0.000 1.292 10 I CA -0.370 60.959 61.300 0.049 0.000 1.050 10 I CB 1.951 39.973 38.000 0.037 0.000 1.301 10 I HN 0.438 nan 8.210 nan 0.000 0.425 11 M N 3.004 122.635 119.600 0.052 0.000 2.691 11 M HA 0.756 5.235 4.480 -0.001 0.000 0.293 11 M C -1.458 174.872 176.300 0.051 0.000 1.259 11 M CA -0.558 54.769 55.300 0.045 0.000 0.827 11 M CB 2.571 35.192 32.600 0.035 0.000 1.753 11 M HN 0.339 nan 8.290 nan 0.000 0.465 12 S N 0.460 116.188 115.700 0.046 0.000 2.526 12 S HA 0.973 5.442 4.470 -0.001 0.000 0.293 12 S C -1.370 173.255 174.600 0.042 0.000 1.092 12 S CA -0.574 57.661 58.200 0.059 0.000 0.980 12 S CB 1.979 65.222 63.200 0.073 0.000 1.048 12 S HN 0.933 nan 8.310 nan 0.000 0.483 13 A N 1.519 124.364 122.820 0.041 0.000 2.589 13 A HA 0.841 5.160 4.320 -0.001 0.000 0.296 13 A C -1.105 176.488 177.584 0.015 0.000 1.062 13 A CA -0.599 51.449 52.037 0.018 0.000 0.686 13 A CB 1.110 20.106 19.000 -0.006 0.000 1.282 13 A HN 1.053 nan 8.150 nan 0.000 0.404 14 A N 2.301 125.124 122.820 0.006 0.000 2.290 14 A HA 0.776 5.095 4.320 -0.001 0.000 0.310 14 A C -2.693 174.880 177.584 -0.018 0.000 1.202 14 A CA -1.697 50.338 52.037 -0.003 0.000 0.837 14 A CB -0.055 18.949 19.000 0.005 0.000 1.139 14 A HN 0.478 nan 8.150 nan 0.000 0.509 15 P HA 0.226 nan 4.420 nan 0.000 0.262 15 P C 1.132 178.416 177.300 -0.027 0.000 1.182 15 P CA 2.170 65.253 63.100 -0.028 0.000 0.761 15 P CB 0.724 32.407 31.700 -0.030 0.000 0.795 16 G N 2.042 110.823 108.800 -0.032 0.000 2.259 16 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 16 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 16 G C 0.189 175.068 174.900 -0.036 0.000 1.001 16 G CA -0.353 44.728 45.100 -0.031 0.000 0.627 16 G HN 0.497 nan 8.290 nan 0.000 0.501 17 D N 1.099 121.477 120.400 -0.036 0.000 2.419 17 D HA 0.339 4.978 4.640 -0.001 0.000 0.236 17 D C 0.668 176.931 176.300 -0.062 0.000 1.165 17 D CA 0.446 54.422 54.000 -0.040 0.000 0.882 17 D CB 0.844 41.623 40.800 -0.035 0.000 1.201 17 D HN 0.516 nan 8.370 nan 0.000 0.443 18 K N 1.282 121.645 120.400 -0.062 0.000 2.227 18 K HA 0.373 4.692 4.320 -0.001 0.000 0.280 18 K C -1.215 175.329 176.600 -0.092 0.000 1.041 18 K CA -0.599 55.638 56.287 -0.084 0.000 0.905 18 K CB 0.685 33.144 32.500 -0.069 0.000 1.068 18 K HN 0.073 nan 8.250 nan 0.000 0.470 19 V N 3.503 123.337 119.914 -0.133 0.000 2.513 19 V HA 0.415 4.535 4.120 -0.001 0.000 0.299 19 V C -0.627 175.374 176.094 -0.155 0.000 1.035 19 V CA -0.735 61.486 62.300 -0.130 0.000 0.889 19 V CB 1.991 33.724 31.823 -0.150 0.000 0.988 19 V HN 0.917 nan 8.190 nan 0.000 0.440 20 T N 5.652 120.139 114.554 -0.112 0.000 2.881 20 T HA 0.612 4.961 4.350 -0.001 0.000 0.291 20 T C -0.375 174.285 174.700 -0.067 0.000 0.990 20 T CA -0.537 61.499 62.100 -0.106 0.000 0.976 20 T CB 1.267 70.098 68.868 -0.062 0.000 0.970 20 T HN 0.695 nan 8.240 nan 0.000 0.438 21 M N 0.892 120.441 119.600 -0.084 0.000 2.654 21 M HA 0.838 5.317 4.480 -0.001 0.000 0.310 21 M C -0.824 175.557 176.300 0.135 0.000 1.211 21 M CA -0.697 54.615 55.300 0.020 0.000 0.947 21 M CB 1.834 34.445 32.600 0.018 0.000 1.647 21 M HN 0.276 nan 8.290 nan 0.000 0.481 22 T N 0.766 115.457 114.554 0.229 0.000 2.886 22 T HA 0.456 4.806 4.350 -0.001 0.000 0.292 22 T C -1.706 173.180 174.700 0.310 0.000 1.012 22 T CA -0.548 61.715 62.100 0.272 0.000 0.982 22 T CB 1.579 70.543 68.868 0.161 0.000 1.018 22 T HN 0.826 nan 8.240 nan 0.000 0.451 23 c N 3.682 122.478 118.600 0.327 0.000 2.321 23 c HA 0.740 5.309 4.570 -0.001 0.000 0.323 23 c C 0.085 174.269 174.090 0.157 0.000 1.191 23 c CA -0.304 56.129 56.329 0.174 0.000 1.455 23 c CB -0.982 41.496 42.510 -0.053 0.000 2.083 23 c HN 0.880 nan 8.230 nan 0.000 0.442 24 S N 3.335 119.100 115.700 0.108 0.000 2.565 24 S HA 0.871 5.341 4.470 -0.001 0.000 0.290 24 S C -0.152 174.482 174.600 0.057 0.000 1.150 24 S CA -0.402 57.856 58.200 0.096 0.000 1.058 24 S CB 1.590 64.835 63.200 0.074 0.000 1.032 24 S HN 1.112 nan 8.310 nan 0.000 0.510 25 A N 1.283 124.139 122.820 0.059 0.000 2.386 25 A HA 0.630 4.949 4.320 -0.001 0.000 0.311 25 A C 0.962 178.560 177.584 0.023 0.000 1.068 25 A CA -0.596 51.454 52.037 0.022 0.000 0.743 25 A CB 1.014 20.019 19.000 0.008 0.000 1.258 25 A HN 0.811 nan 8.150 nan 0.000 0.429 26 S N 1.247 116.951 115.700 0.006 0.000 2.368 26 S HA -0.044 4.426 4.470 -0.001 0.000 0.224 26 S C 1.122 175.728 174.600 0.010 0.000 1.029 26 S CA 1.537 59.741 58.200 0.007 0.000 0.988 26 S CB -0.392 62.807 63.200 -0.001 0.000 0.838 26 S HN 0.733 nan 8.310 nan 0.000 0.462 27 S N 0.632 116.336 115.700 0.006 0.000 2.589 27 S HA 0.590 5.059 4.470 -0.001 0.000 0.272 27 S C -0.069 174.544 174.600 0.021 0.000 1.096 27 S CA -0.771 57.435 58.200 0.011 0.000 0.985 27 S CB 0.603 63.807 63.200 0.007 0.000 1.278 27 S HN 0.286 nan 8.310 nan 0.000 0.528 28 S N 0.743 116.457 115.700 0.024 0.000 2.508 28 S HA 0.686 5.155 4.470 -0.001 0.000 0.284 28 S C -0.511 174.109 174.600 0.033 0.000 1.192 28 S CA -0.652 57.571 58.200 0.039 0.000 1.070 28 S CB 0.504 63.725 63.200 0.034 0.000 1.004 28 S HN 0.579 nan 8.310 nan 0.000 0.493 29 V N 1.500 121.444 119.914 0.050 0.000 3.074 29 V HA 1.030 5.149 4.120 -0.001 0.000 0.314 29 V C -0.536 175.580 176.094 0.036 0.000 1.117 29 V CA -0.949 61.347 62.300 -0.006 0.000 1.014 29 V CB 1.706 33.454 31.823 -0.125 0.000 1.057 29 V HN 0.887 nan 8.190 nan 0.000 0.438 30 S N -0.364 115.324 115.700 -0.021 0.000 2.556 30 S HA 0.717 5.187 4.470 -0.001 0.000 0.271 30 S C -0.990 173.577 174.600 -0.055 0.000 1.135 30 S CA -0.659 57.515 58.200 -0.044 0.000 0.858 30 S CB 0.940 64.079 63.200 -0.101 0.000 1.114 30 S HN 1.613 nan 8.310 nan 0.000 0.468 31 Y N 0.555 120.923 120.300 0.114 0.000 2.987 31 Y HA -0.201 4.349 4.550 -0.001 0.000 0.177 31 Y C 0.509 176.347 175.900 -0.105 0.000 1.560 31 Y CA 0.523 58.676 58.100 0.088 0.000 0.893 31 Y CB -1.642 36.899 38.460 0.135 0.000 1.372 31 Y HN 0.815 nan 8.280 nan 0.000 0.397 32 I N -1.329 119.127 120.570 -0.190 0.000 2.713 32 I HA 0.605 4.775 4.170 -0.001 0.000 0.300 32 I C 0.557 176.593 176.117 -0.136 0.000 1.009 32 I CA -0.793 60.236 61.300 -0.451 0.000 1.305 32 I CB 1.053 38.611 38.000 -0.736 0.000 1.430 32 I HN 0.122 nan 8.210 nan 0.000 0.546 33 H N 1.886 120.913 119.070 -0.073 0.000 2.676 33 H HA 0.516 5.072 4.556 -0.001 0.000 0.352 33 H C -1.666 173.592 175.328 -0.117 0.000 1.193 33 H CA -1.099 54.967 56.048 0.030 0.000 1.243 33 H CB 1.140 30.953 29.762 0.085 0.000 1.751 33 H HN 0.686 nan 8.280 nan 0.000 0.567 34 W N 0.514 121.912 121.300 0.164 0.000 2.839 34 W HA 0.415 5.074 4.660 -0.001 0.000 0.334 34 W C -1.088 175.468 176.519 0.062 0.000 1.064 34 W CA -0.575 56.904 57.345 0.224 0.000 1.236 34 W CB 1.000 30.632 29.460 0.286 0.000 1.405 34 W HN 0.353 nan 8.180 nan 0.000 0.478 35 Y N 1.243 121.914 120.300 0.618 0.000 2.457 35 Y HA 0.419 4.968 4.550 -0.001 0.000 0.333 35 Y C 0.218 176.282 175.900 0.274 0.000 1.119 35 Y CA -1.208 57.159 58.100 0.446 0.000 1.143 35 Y CB 1.721 40.398 38.460 0.362 0.000 1.230 35 Y HN 0.269 nan 8.280 nan 0.000 0.469 36 Q N 2.643 122.515 119.800 0.120 0.000 2.322 36 Q HA 0.321 4.661 4.340 -0.001 0.000 0.265 36 Q C -1.565 174.200 176.000 -0.392 0.000 0.985 36 Q CA -0.825 54.695 55.803 -0.472 0.000 0.849 36 Q CB 1.695 29.697 28.738 -1.226 0.000 1.274 36 Q HN 0.831 nan 8.270 nan 0.000 0.449 37 Q N 3.880 123.393 119.800 -0.478 0.000 2.337 37 Q HA 0.343 4.682 4.340 -0.001 0.000 0.264 37 Q C -1.473 174.339 176.000 -0.313 0.000 1.007 37 Q CA -0.429 55.201 55.803 -0.288 0.000 0.727 37 Q CB 1.386 30.032 28.738 -0.153 0.000 1.256 37 Q HN 0.474 nan 8.270 nan 0.000 0.467 38 K N 0.874 121.124 120.400 -0.250 0.000 2.098 38 K HA 0.355 4.674 4.320 -0.001 0.000 0.257 38 K C -0.433 176.090 176.600 -0.130 0.000 0.999 38 K CA -0.395 55.768 56.287 -0.205 0.000 0.924 38 K CB 1.129 33.523 32.500 -0.176 0.000 1.028 38 K HN 0.540 nan 8.250 nan 0.000 0.466 39 S N 1.323 116.960 115.700 -0.105 0.000 2.670 39 S HA 0.151 4.621 4.470 -0.001 0.000 0.308 39 S C 0.985 175.553 174.600 -0.052 0.000 1.232 39 S CA 0.545 58.706 58.200 -0.065 0.000 1.126 39 S CB -0.192 62.979 63.200 -0.048 0.000 0.897 39 S HN 0.924 nan 8.310 nan 0.000 0.508 40 G N 2.037 110.813 108.800 -0.040 0.000 2.132 40 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.234 40 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.234 40 G C 0.120 175.001 174.900 -0.031 0.000 0.989 40 G CA 0.161 45.244 45.100 -0.028 0.000 0.676 40 G HN 0.949 nan 8.290 nan 0.000 0.522 41 T N -0.355 114.174 114.554 -0.040 0.000 2.932 41 T HA 0.672 5.021 4.350 -0.001 0.000 0.289 41 T C 0.793 175.477 174.700 -0.027 0.000 1.039 41 T CA 0.613 62.693 62.100 -0.033 0.000 1.024 41 T CB 1.376 70.219 68.868 -0.042 0.000 1.090 41 T HN 0.425 nan 8.240 nan 0.000 0.496 42 S N 3.976 119.668 115.700 -0.012 0.000 2.579 42 S HA 0.347 4.816 4.470 -0.001 0.000 0.275 42 S C -2.232 172.374 174.600 0.011 0.000 1.345 42 S CA -0.703 57.495 58.200 -0.004 0.000 1.031 42 S CB 0.327 63.530 63.200 0.005 0.000 0.892 42 S HN 0.655 nan 8.310 nan 0.000 0.529 43 P HA 0.322 nan 4.420 nan 0.000 0.274 43 P C -0.933 176.470 177.300 0.170 0.000 1.246 43 P CA -0.423 62.725 63.100 0.080 0.000 0.795 43 P CB 0.453 32.207 31.700 0.091 0.000 1.006 44 K N 0.860 121.413 120.400 0.256 0.000 2.471 44 K HA 0.330 4.650 4.320 -0.001 0.000 0.252 44 K C -0.206 176.685 176.600 0.484 0.000 0.938 44 K CA -0.853 55.632 56.287 0.329 0.000 0.796 44 K CB 2.239 34.911 32.500 0.287 0.000 1.161 44 K HN 0.320 nan 8.250 nan 0.000 0.425 45 R N 2.451 123.203 120.500 0.421 0.000 2.480 45 R HA -0.082 4.258 4.340 -0.001 0.000 0.303 45 R C 0.112 176.590 176.300 0.295 0.000 0.985 45 R CA 0.591 56.811 56.100 0.200 0.000 1.051 45 R CB 0.356 30.716 30.300 0.100 0.000 0.935 45 R HN 0.751 nan 8.270 nan 0.000 0.410 46 W N 4.859 126.142 121.300 -0.028 0.000 3.330 46 W HA 0.224 4.883 4.660 -0.001 0.000 0.243 46 W C -0.145 176.414 176.519 0.066 0.000 0.954 46 W CA 0.138 57.493 57.345 0.016 0.000 2.074 46 W CB 0.575 30.078 29.460 0.072 0.000 1.096 46 W HN 0.374 nan 8.180 nan 0.000 0.643 47 I N 1.193 121.963 120.570 0.333 0.000 2.509 47 I HA 0.259 4.428 4.170 -0.001 0.000 0.293 47 I C -0.951 175.397 176.117 0.385 0.000 1.020 47 I CA -1.163 60.309 61.300 0.286 0.000 1.088 47 I CB 1.844 40.050 38.000 0.343 0.000 1.267 47 I HN -0.071 nan 8.210 nan 0.000 0.430 48 Y N 1.842 122.228 120.300 0.144 0.000 2.605 48 Y HA 0.494 5.043 4.550 -0.001 0.000 0.343 48 Y C -0.320 175.720 175.900 0.234 0.000 1.036 48 Y CA -1.380 56.768 58.100 0.079 0.000 1.065 48 Y CB 0.933 39.240 38.460 -0.254 0.000 1.288 48 Y HN 0.571 nan 8.280 nan 0.000 0.481 49 D N 2.109 122.804 120.400 0.490 0.000 2.720 49 D HA -0.221 4.419 4.640 -0.001 0.000 0.229 49 D C 0.698 177.246 176.300 0.413 0.000 1.198 49 D CA 1.797 56.061 54.000 0.441 0.000 0.639 49 D CB -1.399 39.465 40.800 0.107 0.000 1.003 49 D HN 0.975 nan 8.370 nan 0.000 0.411 50 T N -2.772 112.038 114.554 0.428 0.000 12.493 50 T HA -0.314 4.036 4.350 -0.001 0.000 0.412 50 T C 0.968 175.870 174.700 0.336 0.000 1.492 50 T CA 2.482 64.829 62.100 0.412 0.000 2.445 50 T CB -1.252 67.859 68.868 0.406 0.000 2.784 50 T HN 0.727 nan 8.240 nan 0.000 0.755 51 S N 0.165 115.972 115.700 0.179 0.000 3.082 51 S HA 0.444 4.913 4.470 -0.001 0.000 0.253 51 S C -0.452 174.113 174.600 -0.058 0.000 0.961 51 S CA -0.746 57.504 58.200 0.083 0.000 1.129 51 S CB 0.626 63.875 63.200 0.082 0.000 1.083 51 S HN 0.558 nan 8.310 nan 0.000 0.605 52 K N 1.718 121.975 120.400 -0.239 0.000 2.159 52 K HA 0.563 4.883 4.320 -0.001 0.000 0.266 52 K C -0.708 175.693 176.600 -0.332 0.000 0.975 52 K CA -0.620 55.425 56.287 -0.404 0.000 0.865 52 K CB 1.590 33.579 32.500 -0.853 0.000 1.087 52 K HN 0.245 nan 8.250 nan 0.000 0.446 53 L N 2.457 123.583 121.223 -0.162 0.000 2.326 53 L HA 0.214 4.553 4.340 -0.001 0.000 0.278 53 L C 0.499 177.373 176.870 0.006 0.000 1.092 53 L CA -0.499 54.272 54.840 -0.115 0.000 0.810 53 L CB 1.082 43.054 42.059 -0.145 0.000 1.153 53 L HN 0.682 nan 8.230 nan 0.000 0.439 54 T N 1.061 115.607 114.554 -0.013 0.000 2.856 54 T HA -0.017 4.333 4.350 -0.001 0.000 0.306 54 T C 0.474 175.104 174.700 -0.116 0.000 1.062 54 T CA -0.256 61.846 62.100 0.002 0.000 1.083 54 T CB 0.998 69.812 68.868 -0.090 0.000 0.984 54 T HN 0.621 nan 8.240 nan 0.000 0.542 55 S N 0.399 116.052 115.700 -0.079 0.000 2.510 55 S HA 0.436 4.906 4.470 -0.001 0.000 0.279 55 S C 1.365 175.886 174.600 -0.133 0.000 1.284 55 S CA 0.487 58.636 58.200 -0.085 0.000 1.059 55 S CB -0.545 62.623 63.200 -0.053 0.000 0.901 55 S HN 1.153 nan 8.310 nan 0.000 0.491 56 G N 3.104 111.816 108.800 -0.148 0.000 2.218 56 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 56 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 56 G C 0.010 174.747 174.900 -0.273 0.000 0.994 56 G CA -0.076 44.928 45.100 -0.159 0.000 0.637 56 G HN 0.936 nan 8.290 nan 0.000 0.505 57 V N 4.359 124.008 119.914 -0.441 0.000 2.488 57 V HA 0.415 4.535 4.120 -0.001 0.000 0.277 57 V C -0.961 174.921 176.094 -0.353 0.000 1.046 57 V CA -1.075 60.783 62.300 -0.736 0.000 0.986 57 V CB 1.169 32.302 31.823 -1.149 0.000 0.989 57 V HN 0.296 nan 8.190 nan 0.000 0.475 58 P HA 0.023 nan 4.420 nan 0.000 0.269 58 P C 0.842 178.198 177.300 0.093 0.000 1.215 58 P CA 0.052 63.165 63.100 0.022 0.000 0.780 58 P CB 0.947 32.746 31.700 0.165 0.000 0.898 59 V N 1.278 121.235 119.914 0.071 0.000 3.380 59 V HA -0.122 3.997 4.120 -0.001 0.000 0.268 59 V C 2.198 178.353 176.094 0.101 0.000 1.168 59 V CA 1.092 63.430 62.300 0.063 0.000 1.156 59 V CB -1.348 30.487 31.823 0.019 0.000 0.785 59 V HN 0.588 nan 8.190 nan 0.000 0.487 60 R N -0.360 120.227 120.500 0.145 0.000 2.249 60 R HA -0.045 4.295 4.340 -0.001 0.000 0.230 60 R C 0.199 176.484 176.300 -0.026 0.000 1.121 60 R CA 0.891 57.023 56.100 0.053 0.000 0.997 60 R CB -0.582 29.733 30.300 0.025 0.000 0.867 60 R HN 0.483 nan 8.270 nan 0.000 0.465 61 F N 1.523 121.461 119.950 -0.021 0.000 2.385 61 F HA 0.323 4.850 4.527 -0.001 0.000 0.336 61 F C 0.508 176.264 175.800 -0.074 0.000 1.100 61 F CA -0.290 57.687 58.000 -0.039 0.000 1.116 61 F CB 1.744 40.746 39.000 0.003 0.000 1.166 61 F HN 0.099 nan 8.300 nan 0.000 0.511 62 S N 0.724 116.451 115.700 0.045 0.000 2.579 62 S HA 0.922 5.391 4.470 -0.001 0.000 0.272 62 S C -0.702 173.878 174.600 -0.034 0.000 1.141 62 S CA -0.807 57.396 58.200 0.005 0.000 0.843 62 S CB 1.710 64.897 63.200 -0.023 0.000 1.122 62 S HN 0.936 nan 8.310 nan 0.000 0.468 63 G N -0.055 108.752 108.800 0.012 0.000 2.569 63 G HA2 0.833 4.792 3.960 -0.001 0.000 0.300 63 G HA3 0.833 4.792 3.960 -0.001 0.000 0.300 63 G C -0.567 174.409 174.900 0.126 0.000 1.269 63 G CA -0.296 44.847 45.100 0.071 0.000 0.959 63 G HN 1.834 nan 8.290 nan 0.000 0.478 64 S N -1.279 114.546 115.700 0.209 0.000 2.680 64 S HA 0.873 5.343 4.470 -0.001 0.000 0.276 64 S C -0.018 174.660 174.600 0.130 0.000 1.189 64 S CA 0.595 58.882 58.200 0.145 0.000 0.909 64 S CB 0.987 64.216 63.200 0.048 0.000 1.227 64 S HN 2.807 nan 8.310 nan 0.000 0.501 65 G N -0.190 108.549 108.800 -0.102 0.000 2.541 65 G HA2 0.486 4.445 3.960 -0.001 0.000 0.686 65 G HA3 0.486 4.445 3.960 -0.001 0.000 0.686 65 G C -0.405 174.000 174.900 -0.825 0.000 1.286 65 G CA 0.239 45.061 45.100 -0.464 0.000 0.894 65 G HN 2.649 nan 8.290 nan 0.000 0.575 66 S N -1.582 113.487 115.700 -1.052 0.000 2.645 66 S HA 0.901 5.370 4.470 -0.001 0.000 0.268 66 S C 1.192 175.572 174.600 -0.366 0.000 1.110 66 S CA 0.694 58.429 58.200 -0.775 0.000 0.823 66 S CB 1.075 64.083 63.200 -0.319 0.000 1.091 66 S HN 3.213 nan 8.310 nan 0.000 0.466 67 G N 1.467 110.224 108.800 -0.073 0.000 2.889 67 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.308 67 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.308 67 G C 0.903 175.869 174.900 0.111 0.000 1.248 67 G CA 1.560 46.667 45.100 0.011 0.000 0.982 67 G HN 2.319 nan 8.290 nan 0.000 0.571 68 T N -2.138 112.454 114.554 0.063 0.000 3.003 68 T HA 0.577 4.926 4.350 -0.001 0.000 0.261 68 T C 0.827 175.619 174.700 0.152 0.000 1.003 68 T CA 1.355 63.527 62.100 0.119 0.000 0.917 68 T CB 0.440 69.345 68.868 0.062 0.000 1.084 68 T HN 1.883 nan 8.240 nan 0.000 0.522 69 S N 0.571 116.303 115.700 0.053 0.000 2.519 69 S HA 0.733 5.202 4.470 -0.001 0.000 0.309 69 S C -1.555 173.016 174.600 -0.048 0.000 1.100 69 S CA -0.682 57.564 58.200 0.077 0.000 1.059 69 S CB 1.018 64.232 63.200 0.023 0.000 1.008 69 S HN 0.275 nan 8.310 nan 0.000 0.478 70 Y N 1.507 121.859 120.300 0.087 0.000 2.598 70 Y HA 0.758 5.307 4.550 -0.001 0.000 0.340 70 Y C 0.451 176.528 175.900 0.294 0.000 1.038 70 Y CA -0.579 57.621 58.100 0.168 0.000 1.100 70 Y CB 2.417 40.965 38.460 0.146 0.000 1.281 70 Y HN 0.937 nan 8.280 nan 0.000 0.488 71 S N 1.466 117.470 115.700 0.506 0.000 2.541 71 S HA 0.698 5.168 4.470 -0.001 0.000 0.271 71 S C -1.890 172.812 174.600 0.171 0.000 1.133 71 S CA -0.853 57.575 58.200 0.380 0.000 0.876 71 S CB 1.478 64.764 63.200 0.143 0.000 1.105 71 S HN 0.779 nan 8.310 nan 0.000 0.470 72 L N 1.990 122.993 121.223 -0.366 0.000 2.325 72 L HA 0.836 5.176 4.340 -0.001 0.000 0.278 72 L C -0.871 175.746 176.870 -0.422 0.000 1.023 72 L CA 0.044 54.432 54.840 -0.753 0.000 0.811 72 L CB 2.036 43.078 42.059 -1.695 0.000 1.249 72 L HN 0.925 nan 8.230 nan 0.000 0.431 73 T N 5.249 119.610 114.554 -0.323 0.000 2.893 73 T HA 0.570 4.919 4.350 -0.001 0.000 0.293 73 T C -0.659 173.825 174.700 -0.361 0.000 1.027 73 T CA -0.301 61.634 62.100 -0.275 0.000 0.988 73 T CB 1.441 70.209 68.868 -0.167 0.000 1.043 73 T HN 0.413 nan 8.240 nan 0.000 0.461 74 I N 3.072 123.396 120.570 -0.410 0.000 2.390 74 I HA 0.380 4.550 4.170 -0.001 0.000 0.283 74 I C -0.112 175.822 176.117 -0.305 0.000 1.016 74 I CA -0.853 60.124 61.300 -0.538 0.000 1.151 74 I CB 1.186 38.776 38.000 -0.683 0.000 1.293 74 I HN 0.441 nan 8.210 nan 0.000 0.458 75 N N 4.472 123.036 118.700 -0.227 0.000 2.439 75 N HA 0.180 4.919 4.740 -0.001 0.000 0.243 75 N C -0.467 174.972 175.510 -0.118 0.000 1.088 75 N CA 0.437 53.404 53.050 -0.138 0.000 0.940 75 N CB 0.376 38.808 38.487 -0.092 0.000 1.180 75 N HN 0.610 nan 8.380 nan 0.000 0.505 76 T N 2.800 117.289 114.554 -0.108 0.000 3.316 76 T HA -0.222 4.127 4.350 -0.001 0.000 0.428 76 T C 0.089 174.727 174.700 -0.103 0.000 0.768 76 T CA 0.155 62.204 62.100 -0.085 0.000 2.252 76 T CB -1.124 67.710 68.868 -0.057 0.000 1.703 76 T HN 0.623 nan 8.240 nan 0.000 0.702 77 M N 2.533 122.059 119.600 -0.123 0.000 2.235 77 M HA 0.023 4.502 4.480 -0.001 0.000 0.336 77 M C 0.408 176.676 176.300 -0.054 0.000 1.146 77 M CA 0.923 56.151 55.300 -0.120 0.000 1.018 77 M CB 0.342 32.883 32.600 -0.099 0.000 1.694 77 M HN 0.333 nan 8.290 nan 0.000 0.451 78 E N 2.774 122.964 120.200 -0.016 0.000 2.221 78 E HA 0.401 4.750 4.350 -0.001 0.000 0.268 78 E C 0.340 176.955 176.600 0.026 0.000 0.933 78 E CA -0.048 56.362 56.400 0.017 0.000 0.809 78 E CB 1.686 31.420 29.700 0.057 0.000 1.190 78 E HN 0.784 nan 8.360 nan 0.000 0.406 79 A N 2.360 125.183 122.820 0.005 0.000 1.908 79 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 79 A C 1.616 179.203 177.584 0.006 0.000 1.181 79 A CA 2.134 54.164 52.037 -0.012 0.000 0.627 79 A CB -0.684 18.290 19.000 -0.044 0.000 0.818 79 A HN 0.732 nan 8.150 nan 0.000 0.445 80 E N -0.233 119.982 120.200 0.026 0.000 2.396 80 E HA -0.211 4.138 4.350 -0.001 0.000 0.200 80 E C 0.434 177.082 176.600 0.079 0.000 1.023 80 E CA 1.169 57.593 56.400 0.040 0.000 0.857 80 E CB -0.388 29.347 29.700 0.058 0.000 0.775 80 E HN 0.470 nan 8.360 nan 0.000 0.525 81 D N 1.220 121.697 120.400 0.129 0.000 2.371 81 D HA 0.050 4.689 4.640 -0.001 0.000 0.221 81 D C 0.232 176.620 176.300 0.145 0.000 0.986 81 D CA 0.718 54.852 54.000 0.224 0.000 0.899 81 D CB 0.009 40.957 40.800 0.247 0.000 0.902 81 D HN 0.341 nan 8.370 nan 0.000 0.530 82 A N 0.519 123.363 122.820 0.040 0.000 2.491 82 A HA 0.520 4.839 4.320 -0.001 0.000 0.261 82 A C 0.370 177.889 177.584 -0.107 0.000 1.101 82 A CA 0.350 52.388 52.037 0.000 0.000 0.772 82 A CB 0.226 19.209 19.000 -0.028 0.000 1.043 82 A HN 0.179 nan 8.150 nan 0.000 0.501 83 A N 2.128 124.843 122.820 -0.176 0.000 2.493 83 A HA 0.776 5.095 4.320 -0.001 0.000 0.300 83 A C -0.224 177.153 177.584 -0.345 0.000 1.152 83 A CA -0.424 51.393 52.037 -0.367 0.000 0.643 83 A CB 0.288 18.878 19.000 -0.684 0.000 1.316 83 A HN 0.819 nan 8.150 nan 0.000 0.469 84 T N 1.169 115.475 114.554 -0.414 0.000 2.767 84 T HA 0.559 4.909 4.350 -0.001 0.000 0.288 84 T C -1.376 172.954 174.700 -0.617 0.000 0.963 84 T CA 0.542 62.396 62.100 -0.410 0.000 1.019 84 T CB -0.017 68.577 68.868 -0.458 0.000 0.923 84 T HN 0.318 nan 8.240 nan 0.000 0.468 85 Y N 2.188 122.324 120.300 -0.273 0.000 2.369 85 Y HA 0.371 4.920 4.550 -0.001 0.000 0.337 85 Y C -0.073 175.832 175.900 0.008 0.000 0.961 85 Y CA -1.091 56.943 58.100 -0.111 0.000 1.186 85 Y CB 0.520 39.022 38.460 0.070 0.000 1.139 85 Y HN 0.622 nan 8.280 nan 0.000 0.494 86 Y N 2.662 123.198 120.300 0.393 0.000 2.316 86 Y HA 0.341 4.891 4.550 -0.001 0.000 0.331 86 Y C 0.888 177.046 175.900 0.430 0.000 1.083 86 Y CA -1.130 57.179 58.100 0.349 0.000 1.206 86 Y CB 0.682 39.258 38.460 0.194 0.000 1.195 86 Y HN 0.664 nan 8.280 nan 0.000 0.497 87 c N 2.899 121.675 118.600 0.294 0.000 2.362 87 c HA 0.700 5.269 4.570 -0.001 0.000 0.363 87 c C -0.414 173.699 174.090 0.038 0.000 1.220 87 c CA -0.545 55.648 56.329 -0.226 0.000 2.379 87 c CB 1.270 43.210 42.510 -0.950 0.000 2.351 87 c HN 0.873 nan 8.230 nan 0.000 0.582 88 Q N 1.306 121.035 119.800 -0.117 0.000 2.391 88 Q HA 0.520 4.859 4.340 -0.001 0.000 0.279 88 Q C -1.876 173.926 176.000 -0.330 0.000 1.028 88 Q CA -0.068 55.644 55.803 -0.152 0.000 0.836 88 Q CB 2.447 31.188 28.738 0.005 0.000 1.414 88 Q HN 1.017 nan 8.270 nan 0.000 0.397 89 Q N 1.473 121.059 119.800 -0.357 0.000 2.397 89 Q HA 0.581 4.920 4.340 -0.001 0.000 0.275 89 Q C -1.380 174.517 176.000 -0.173 0.000 1.090 89 Q CA -0.563 55.060 55.803 -0.300 0.000 0.809 89 Q CB 1.695 30.277 28.738 -0.261 0.000 1.362 89 Q HN 0.667 nan 8.270 nan 0.000 0.431 90 W N 2.621 123.778 121.300 -0.238 0.000 0.996 90 W HA 0.304 4.963 4.660 -0.001 0.000 0.266 90 W C -0.338 176.153 176.519 -0.047 0.000 0.852 90 W CA -0.233 57.034 57.345 -0.130 0.000 1.915 90 W CB 0.769 30.182 29.460 -0.079 0.000 1.130 90 W HN 0.912 nan 8.180 nan 0.000 0.457 91 S N -0.714 115.089 115.700 0.172 0.000 2.556 91 S HA 0.378 4.848 4.470 -0.001 0.000 0.216 91 S C 0.465 175.146 174.600 0.134 0.000 0.970 91 S CA 0.078 58.355 58.200 0.129 0.000 0.912 91 S CB 0.487 63.735 63.200 0.080 0.000 0.790 91 S HN -0.069 nan 8.310 nan 0.000 0.504 92 S N -0.094 115.711 115.700 0.176 0.000 2.607 92 S HA 0.554 5.023 4.470 -0.001 0.000 0.273 92 S C -1.407 173.348 174.600 0.260 0.000 1.148 92 S CA -0.878 57.423 58.200 0.169 0.000 0.833 92 S CB 1.308 64.554 63.200 0.077 0.000 1.130 92 S HN 0.527 nan 8.310 nan 0.000 0.470 93 H N 1.341 120.487 119.070 0.128 0.000 2.621 93 H HA 0.661 5.216 4.556 -0.001 0.000 0.360 93 H C -2.413 172.914 175.328 -0.001 0.000 1.163 93 H CA -1.343 54.783 56.048 0.130 0.000 1.194 93 H CB 1.132 31.011 29.762 0.196 0.000 1.649 93 H HN 0.384 nan 8.280 nan 0.000 0.532 94 P HA 0.072 nan 4.420 nan 0.000 0.274 94 P C -0.976 175.845 177.300 -0.799 0.000 1.256 94 P CA -0.701 61.807 63.100 -0.986 0.000 0.795 94 P CB 0.726 31.989 31.700 -0.728 0.000 1.038 95 Q N 0.294 119.259 119.800 -1.391 0.000 2.421 95 Q HA 0.340 4.679 4.340 -0.001 0.000 0.255 95 Q C -0.157 175.354 176.000 -0.814 0.000 1.013 95 Q CA 0.028 55.107 55.803 -1.207 0.000 0.895 95 Q CB -0.944 26.726 28.738 -1.780 0.000 1.271 95 Q HN 0.573 nan 8.270 nan 0.000 0.460 96 T N -1.358 112.815 114.554 -0.635 0.000 2.906 96 T HA 0.748 5.097 4.350 -0.001 0.000 0.295 96 T C -0.786 173.611 174.700 -0.505 0.000 1.061 96 T CA -0.713 61.092 62.100 -0.492 0.000 1.000 96 T CB 0.772 69.471 68.868 -0.280 0.000 1.103 96 T HN 0.339 nan 8.240 nan 0.000 0.486 97 F N 0.829 120.660 119.950 -0.197 0.000 2.480 97 F HA 0.677 5.203 4.527 -0.001 0.000 0.329 97 F C 1.333 177.061 175.800 -0.120 0.000 1.091 97 F CA -0.415 57.487 58.000 -0.164 0.000 0.972 97 F CB 1.539 40.399 39.000 -0.234 0.000 1.150 97 F HN 1.045 nan 8.300 nan 0.000 0.467 98 G N 0.800 109.687 108.800 0.146 0.000 2.661 98 G HA2 0.300 4.259 3.960 -0.001 0.000 0.272 98 G HA3 0.300 4.259 3.960 -0.001 0.000 0.272 98 G C 1.034 176.025 174.900 0.152 0.000 1.296 98 G CA -0.049 45.124 45.100 0.122 0.000 0.998 98 G HN 0.921 nan 8.290 nan 0.000 0.553 99 G N -1.688 107.212 108.800 0.166 0.000 2.662 99 G HA2 0.501 4.460 3.960 -0.001 0.000 0.212 99 G HA3 0.501 4.460 3.960 -0.001 0.000 0.212 99 G C 0.903 175.999 174.900 0.326 0.000 1.141 99 G CA 0.858 46.059 45.100 0.168 0.000 0.797 99 G HN 2.042 nan 8.290 nan 0.000 0.531 100 G N -1.289 107.743 108.800 0.387 0.000 2.907 100 G HA2 0.112 4.072 3.960 -0.001 0.000 0.686 100 G HA3 0.112 4.072 3.960 -0.001 0.000 0.686 100 G C -0.573 174.435 174.900 0.179 0.000 1.115 100 G CA -0.373 44.934 45.100 0.344 0.000 0.760 100 G HN 0.470 nan 8.290 nan 0.000 0.620 101 T N 2.398 117.050 114.554 0.163 0.000 2.758 101 T HA 0.516 4.865 4.350 -0.001 0.000 0.285 101 T C 0.472 175.237 174.700 0.109 0.000 0.981 101 T CA -0.395 61.792 62.100 0.144 0.000 0.965 101 T CB 1.373 70.352 68.868 0.185 0.000 0.927 101 T HN 0.713 nan 8.240 nan 0.000 0.448 102 K N 3.356 123.796 120.400 0.066 0.000 2.258 102 K HA 0.490 4.810 4.320 -0.001 0.000 0.284 102 K C -0.918 175.725 176.600 0.071 0.000 1.051 102 K CA -0.755 55.553 56.287 0.035 0.000 0.923 102 K CB 0.451 32.964 32.500 0.021 0.000 1.046 102 K HN 0.269 nan 8.250 nan 0.000 0.474 103 L N 4.231 125.505 121.223 0.084 0.000 2.313 103 L HA 0.390 4.729 4.340 -0.001 0.000 0.283 103 L C -1.157 175.756 176.870 0.071 0.000 1.013 103 L CA 0.084 54.986 54.840 0.103 0.000 0.816 103 L CB 1.362 43.536 42.059 0.191 0.000 1.236 103 L HN 0.736 nan 8.230 nan 0.000 0.419 104 E N 5.622 125.867 120.200 0.076 0.000 2.222 104 E HA 0.464 4.814 4.350 -0.001 0.000 0.267 104 E C -0.942 175.714 176.600 0.093 0.000 0.884 104 E CA -0.910 55.548 56.400 0.096 0.000 0.764 104 E CB 2.387 32.168 29.700 0.135 0.000 1.169 104 E HN 0.394 nan 8.360 nan 0.000 0.413 105 I N 2.553 123.173 120.570 0.082 0.000 2.499 105 I HA 0.258 4.428 4.170 -0.001 0.000 0.296 105 I C 0.066 176.232 176.117 0.081 0.000 0.992 105 I CA -0.588 60.735 61.300 0.039 0.000 1.297 105 I CB 0.461 38.439 38.000 -0.037 0.000 1.410 105 I HN 0.455 nan 8.210 nan 0.000 0.507 106 L N 6.114 127.362 121.223 0.041 0.000 2.301 106 L HA 0.424 4.763 4.340 -0.001 0.000 0.278 106 L C 0.306 177.116 176.870 -0.099 0.000 1.022 106 L CA -0.550 54.345 54.840 0.093 0.000 0.854 106 L CB 0.535 42.660 42.059 0.110 0.000 1.226 106 L HN 0.676 nan 8.230 nan 0.000 0.429 107 R N 2.567 122.786 120.500 -0.469 0.000 2.810 107 R HA 0.894 5.233 4.340 -0.001 0.000 0.245 107 R C -0.148 175.994 176.300 -0.264 0.000 1.168 107 R CA -0.845 54.980 56.100 -0.458 0.000 1.096 107 R CB 0.791 30.737 30.300 -0.590 0.000 1.259 107 R HN 0.395 nan 8.270 nan 0.000 0.518 108 A N 0.613 123.367 122.820 -0.109 0.000 2.346 108 A HA 0.148 4.467 4.320 -0.001 0.000 0.252 108 A C -0.413 177.275 177.584 0.172 0.000 1.089 108 A CA -0.499 51.570 52.037 0.054 0.000 0.797 108 A CB -0.020 19.001 19.000 0.035 0.000 1.047 108 A HN 0.752 nan 8.150 nan 0.000 0.494 109 D N 0.157 120.709 120.400 0.254 0.000 2.423 109 D HA 0.398 5.038 4.640 -0.001 0.000 0.238 109 D C 0.028 176.489 176.300 0.268 0.000 1.142 109 D CA 1.358 55.564 54.000 0.343 0.000 0.884 109 D CB 0.895 41.845 40.800 0.251 0.000 1.199 109 D HN 0.706 nan 8.370 nan 0.000 0.438 110 A N 0.776 123.787 122.820 0.318 0.000 2.408 110 A HA 0.627 4.947 4.320 -0.001 0.000 0.295 110 A C -0.637 177.025 177.584 0.130 0.000 1.040 110 A CA -0.685 51.472 52.037 0.201 0.000 0.707 110 A CB 1.616 20.739 19.000 0.206 0.000 1.235 110 A HN 0.546 nan 8.150 nan 0.000 0.418 111 A N 3.882 126.743 122.820 0.069 0.000 2.304 111 A HA 0.864 5.183 4.320 -0.001 0.000 0.301 111 A C -2.339 175.244 177.584 -0.001 0.000 1.132 111 A CA -1.670 50.354 52.037 -0.022 0.000 0.819 111 A CB 0.032 19.049 19.000 0.029 0.000 1.094 111 A HN 0.614 nan 8.150 nan 0.000 0.492 112 P HA 0.222 nan 4.420 nan 0.000 0.272 112 P C -0.456 176.885 177.300 0.068 0.000 1.240 112 P CA 0.092 63.236 63.100 0.073 0.000 0.791 112 P CB 0.597 32.244 31.700 -0.089 0.000 0.978 113 T N 0.828 115.449 114.554 0.111 0.000 2.864 113 T HA 0.309 4.658 4.350 -0.001 0.000 0.310 113 T C -0.234 174.526 174.700 0.101 0.000 1.040 113 T CA -0.363 61.787 62.100 0.084 0.000 0.977 113 T CB 0.313 69.231 68.868 0.083 0.000 0.976 113 T HN 0.046 nan 8.240 nan 0.000 0.459 114 V N 3.825 123.772 119.914 0.056 0.000 2.465 114 V HA 0.610 4.729 4.120 -0.001 0.000 0.279 114 V C 0.118 176.237 176.094 0.040 0.000 1.045 114 V CA -0.568 61.761 62.300 0.049 0.000 0.938 114 V CB 1.445 33.254 31.823 -0.024 0.000 0.986 114 V HN 0.951 nan 8.190 nan 0.000 0.467 115 S N 5.231 120.980 115.700 0.081 0.000 2.614 115 S HA 0.720 5.190 4.470 -0.001 0.000 0.288 115 S C -0.769 173.701 174.600 -0.217 0.000 1.137 115 S CA -0.462 57.719 58.200 -0.030 0.000 0.992 115 S CB 1.936 65.294 63.200 0.262 0.000 1.026 115 S HN 0.585 nan 8.310 nan 0.000 0.486 116 I N 2.285 122.522 120.570 -0.555 0.000 2.493 116 I HA 0.764 4.934 4.170 -0.001 0.000 0.298 116 I C -1.931 173.687 176.117 -0.832 0.000 0.998 116 I CA -0.936 60.138 61.300 -0.378 0.000 1.137 116 I CB 0.917 38.874 38.000 -0.072 0.000 1.310 116 I HN 0.608 nan 8.210 nan 0.000 0.445 117 F N 6.724 126.629 119.950 -0.076 0.000 2.562 117 F HA 0.570 5.097 4.527 -0.001 0.000 0.319 117 F C -2.429 173.191 175.800 -0.300 0.000 1.154 117 F CA -1.919 55.964 58.000 -0.196 0.000 0.931 117 F CB 1.473 40.366 39.000 -0.178 0.000 1.198 117 F HN 0.254 nan 8.300 nan 0.000 0.444 118 P HA 0.292 nan 4.420 nan 0.000 0.282 118 P C -2.568 174.542 177.300 -0.317 0.000 1.249 118 P CA -1.481 61.245 63.100 -0.623 0.000 0.806 118 P CB 0.347 31.423 31.700 -1.039 0.000 0.984 119 P HA -0.050 nan 4.420 nan 0.000 0.261 119 P C -0.064 177.099 177.300 -0.229 0.000 1.165 119 P CA 0.630 63.507 63.100 -0.373 0.000 0.759 119 P CB -0.037 31.255 31.700 -0.680 0.000 0.772 120 S N 1.462 117.070 115.700 -0.154 0.000 2.579 120 S HA 0.058 4.528 4.470 -0.001 0.000 0.275 120 S C 1.484 176.041 174.600 -0.071 0.000 1.345 120 S CA 0.018 58.163 58.200 -0.091 0.000 1.031 120 S CB 0.420 63.577 63.200 -0.072 0.000 0.892 120 S HN 0.529 nan 8.310 nan 0.000 0.529 121 S N 0.963 116.641 115.700 -0.037 0.000 2.383 121 S HA -0.167 4.303 4.470 -0.001 0.000 0.227 121 S C 1.461 176.050 174.600 -0.019 0.000 1.026 121 S CA 1.013 59.204 58.200 -0.015 0.000 0.981 121 S CB -0.737 62.464 63.200 0.003 0.000 0.818 121 S HN 0.804 nan 8.310 nan 0.000 0.472 122 E N 1.137 121.323 120.200 -0.024 0.000 2.118 122 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 122 E C 2.364 178.946 176.600 -0.032 0.000 0.992 122 E CA 1.316 57.703 56.400 -0.023 0.000 0.804 122 E CB -0.183 29.502 29.700 -0.024 0.000 0.741 122 E HN 0.713 nan 8.360 nan 0.000 0.458 123 Q N 0.520 120.291 119.800 -0.049 0.000 2.046 123 Q HA -0.160 4.180 4.340 -0.001 0.000 0.200 123 Q C 2.260 178.228 176.000 -0.054 0.000 0.975 123 Q CA 0.947 56.714 55.803 -0.060 0.000 0.836 123 Q CB -0.026 28.658 28.738 -0.090 0.000 0.896 123 Q HN 0.314 nan 8.270 nan 0.000 0.428 124 L N 0.539 121.728 121.223 -0.056 0.000 2.129 124 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 124 L C 1.628 178.497 176.870 -0.003 0.000 1.087 124 L CA 1.405 56.229 54.840 -0.027 0.000 0.757 124 L CB -0.493 41.568 42.059 0.002 0.000 0.896 124 L HN 0.269 nan 8.230 nan 0.000 0.434 125 T N -1.813 112.737 114.554 -0.007 0.000 3.509 125 T HA 0.047 4.396 4.350 -0.001 0.000 0.250 125 T C 1.184 175.881 174.700 -0.005 0.000 1.076 125 T CA 0.379 62.478 62.100 -0.001 0.000 0.966 125 T CB 0.013 68.880 68.868 -0.003 0.000 1.046 125 T HN 0.215 nan 8.240 nan 0.000 0.591 126 S N -0.765 114.930 115.700 -0.009 0.000 2.551 126 S HA 0.435 4.905 4.470 -0.001 0.000 0.276 126 S C 1.571 176.164 174.600 -0.010 0.000 1.051 126 S CA 0.016 58.209 58.200 -0.011 0.000 1.377 126 S CB 0.914 64.104 63.200 -0.018 0.000 1.208 126 S HN 0.613 nan 8.310 nan 0.000 0.656 127 G N 1.196 109.990 108.800 -0.009 0.000 2.284 127 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.201 127 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.201 127 G C 0.351 175.245 174.900 -0.010 0.000 0.998 127 G CA -0.198 44.901 45.100 -0.002 0.000 0.651 127 G HN 0.808 nan 8.290 nan 0.000 0.489 128 G N -0.167 108.614 108.800 -0.032 0.000 2.528 128 G HA2 0.741 4.700 3.960 -0.001 0.000 0.289 128 G HA3 0.741 4.700 3.960 -0.001 0.000 0.289 128 G C -0.072 174.775 174.900 -0.087 0.000 1.192 128 G CA 0.275 45.343 45.100 -0.053 0.000 0.921 128 G HN 1.621 nan 8.290 nan 0.000 0.512 129 A N 0.387 123.131 122.820 -0.127 0.000 2.599 129 A HA 0.639 4.958 4.320 -0.001 0.000 0.281 129 A C -0.213 177.212 177.584 -0.264 0.000 1.137 129 A CA -0.418 51.465 52.037 -0.256 0.000 0.767 129 A CB 1.060 19.878 19.000 -0.303 0.000 1.266 129 A HN 0.626 nan 8.150 nan 0.000 0.420 130 S N 0.889 116.437 115.700 -0.254 0.000 2.457 130 S HA 0.528 4.997 4.470 -0.001 0.000 0.289 130 S C -0.055 174.379 174.600 -0.277 0.000 1.163 130 S CA -0.379 57.676 58.200 -0.242 0.000 1.078 130 S CB 1.240 64.336 63.200 -0.174 0.000 0.987 130 S HN 0.635 nan 8.310 nan 0.000 0.482 131 V N 4.812 124.541 119.914 -0.309 0.000 2.311 131 V HA 0.343 4.462 4.120 -0.001 0.000 0.275 131 V C -0.092 175.968 176.094 -0.056 0.000 1.022 131 V CA -0.686 61.498 62.300 -0.193 0.000 0.830 131 V CB 1.065 32.761 31.823 -0.211 0.000 1.012 131 V HN 0.648 nan 8.190 nan 0.000 0.452 132 V N 3.731 123.665 119.914 0.033 0.000 2.567 132 V HA 0.444 4.563 4.120 -0.001 0.000 0.289 132 V C 0.095 176.269 176.094 0.133 0.000 1.049 132 V CA -0.389 61.911 62.300 0.002 0.000 0.969 132 V CB 1.621 33.293 31.823 -0.253 0.000 0.995 132 V HN 0.988 nan 8.190 nan 0.000 0.471 133 c N 6.434 125.068 118.600 0.058 0.000 2.522 133 c HA 0.625 5.194 4.570 -0.001 0.000 0.344 133 c C -0.800 173.274 174.090 -0.027 0.000 1.104 133 c CA -0.780 55.568 56.329 0.031 0.000 1.317 133 c CB -0.486 42.033 42.510 0.016 0.000 1.896 133 c HN 0.656 nan 8.230 nan 0.000 0.443 134 F N 5.948 126.045 119.950 0.245 0.000 2.410 134 F HA 0.521 5.048 4.527 -0.001 0.000 0.348 134 F C 0.552 176.420 175.800 0.113 0.000 1.106 134 F CA -0.765 57.333 58.000 0.163 0.000 1.163 134 F CB 0.956 40.072 39.000 0.192 0.000 1.129 134 F HN 0.371 nan 8.300 nan 0.000 0.516 135 L N 4.340 125.748 121.223 0.308 0.000 2.371 135 L HA 0.389 4.728 4.340 -0.001 0.000 0.262 135 L C -0.619 176.477 176.870 0.377 0.000 1.054 135 L CA -0.327 54.663 54.840 0.249 0.000 0.924 135 L CB 0.010 42.141 42.059 0.120 0.000 1.295 135 L HN 0.594 nan 8.230 nan 0.000 0.441 136 N N 3.905 122.769 118.700 0.273 0.000 2.434 136 N HA 0.244 4.983 4.740 -0.001 0.000 0.272 136 N C -0.418 175.194 175.510 0.169 0.000 1.040 136 N CA -0.629 52.529 53.050 0.179 0.000 0.956 136 N CB 0.579 39.114 38.487 0.079 0.000 1.108 136 N HN 0.451 nan 8.380 nan 0.000 0.481 137 N N 1.586 120.314 118.700 0.047 0.000 2.765 137 N HA -0.157 4.582 4.740 -0.001 0.000 0.254 137 N C -1.435 174.129 175.510 0.089 0.000 1.094 137 N CA 0.749 53.792 53.050 -0.011 0.000 0.680 137 N CB -1.321 37.171 38.487 0.008 0.000 0.902 137 N HN 0.467 nan 8.380 nan 0.000 0.557 138 F N -1.098 118.899 119.950 0.079 0.000 2.618 138 F HA 0.863 5.390 4.527 -0.001 0.000 0.332 138 F C -0.429 175.527 175.800 0.260 0.000 1.061 138 F CA -1.313 56.693 58.000 0.009 0.000 0.974 138 F CB 1.337 40.181 39.000 -0.261 0.000 1.310 138 F HN 0.050 nan 8.300 nan 0.000 0.491 139 Y N 1.210 121.743 120.300 0.387 0.000 2.424 139 Y HA 0.500 5.050 4.550 -0.001 0.000 0.323 139 Y C -3.107 173.120 175.900 0.546 0.000 1.174 139 Y CA -2.061 56.316 58.100 0.461 0.000 1.060 139 Y CB 2.201 40.822 38.460 0.270 0.000 1.314 139 Y HN 0.432 nan 8.280 nan 0.000 0.439 140 P HA 0.290 nan 4.420 nan 0.000 0.307 140 P C -0.597 176.730 177.300 0.045 0.000 1.306 140 P CA -0.100 62.544 63.100 -0.760 0.000 0.742 140 P CB 0.826 32.137 31.700 -0.649 0.000 1.349 141 K N -1.572 118.682 120.400 -0.243 0.000 2.353 141 K HA 0.172 4.491 4.320 -0.001 0.000 0.195 141 K C -0.422 176.251 176.600 0.122 0.000 1.031 141 K CA 0.167 56.361 56.287 -0.155 0.000 1.079 141 K CB -0.153 31.554 32.500 -1.322 0.000 0.857 141 K HN 0.158 nan 8.250 nan 0.000 0.535 142 D N 2.051 122.431 120.400 -0.033 0.000 2.343 142 D HA 0.192 4.832 4.640 -0.001 0.000 0.255 142 D C -0.449 175.842 176.300 -0.015 0.000 1.187 142 D CA 0.169 54.147 54.000 -0.038 0.000 0.875 142 D CB 1.474 42.198 40.800 -0.126 0.000 1.136 142 D HN 0.227 nan 8.370 nan 0.000 0.469 143 I N 1.519 122.120 120.570 0.052 0.000 2.913 143 I HA 0.189 4.358 4.170 -0.001 0.000 0.302 143 I C -1.479 174.650 176.117 0.020 0.000 1.246 143 I CA -0.794 60.481 61.300 -0.041 0.000 1.010 143 I CB 2.447 40.246 38.000 -0.335 0.000 1.259 143 I HN 0.110 nan 8.210 nan 0.000 0.434 144 N N 5.046 123.728 118.700 -0.029 0.000 2.531 144 N HA 0.317 5.057 4.740 -0.001 0.000 0.268 144 N C -1.354 174.134 175.510 -0.036 0.000 1.023 144 N CA -0.199 52.850 53.050 -0.001 0.000 0.896 144 N CB 2.602 41.084 38.487 -0.008 0.000 1.233 144 N HN 0.252 nan 8.380 nan 0.000 0.512 145 V N 2.423 122.325 119.914 -0.020 0.000 2.539 145 V HA 0.500 4.620 4.120 -0.001 0.000 0.292 145 V C -0.395 175.671 176.094 -0.047 0.000 1.045 145 V CA -0.303 61.947 62.300 -0.082 0.000 0.945 145 V CB 1.391 33.161 31.823 -0.088 0.000 0.993 145 V HN 0.605 nan 8.190 nan 0.000 0.464 146 K N 5.838 126.152 120.400 -0.143 0.000 2.581 146 K HA 0.327 4.646 4.320 -0.001 0.000 0.249 146 K C -2.096 174.442 176.600 -0.102 0.000 0.966 146 K CA -0.589 55.670 56.287 -0.046 0.000 0.811 146 K CB 1.242 33.722 32.500 -0.033 0.000 1.223 146 K HN 0.669 nan 8.250 nan 0.000 0.438 147 W N 4.000 125.302 121.300 0.004 0.000 2.335 147 W HA 0.380 5.039 4.660 -0.001 0.000 0.307 147 W C -0.120 176.397 176.519 -0.003 0.000 1.117 147 W CA -0.518 56.834 57.345 0.013 0.000 1.228 147 W CB 1.454 30.932 29.460 0.031 0.000 1.240 147 W HN 0.286 nan 8.180 nan 0.000 0.468 148 K N 4.977 125.489 120.400 0.187 0.000 2.414 148 K HA 0.370 4.689 4.320 -0.001 0.000 0.251 148 K C -0.551 176.068 176.600 0.033 0.000 1.037 148 K CA -0.519 55.809 56.287 0.068 0.000 0.980 148 K CB 0.736 33.229 32.500 -0.013 0.000 1.280 148 K HN 0.380 nan 8.250 nan 0.000 0.451 149 I N 3.597 124.150 120.570 -0.029 0.000 2.379 149 I HA -0.030 4.140 4.170 -0.001 0.000 0.290 149 I C -0.154 175.781 176.117 -0.304 0.000 1.063 149 I CA -0.014 61.128 61.300 -0.264 0.000 1.351 149 I CB 0.502 38.285 38.000 -0.361 0.000 1.410 149 I HN 0.604 nan 8.210 nan 0.000 0.505 150 D N 6.141 126.340 120.400 -0.335 0.000 2.735 150 D HA -0.198 4.441 4.640 -0.001 0.000 0.235 150 D C 1.155 177.366 176.300 -0.149 0.000 1.175 150 D CA 1.429 55.290 54.000 -0.232 0.000 0.683 150 D CB -0.894 39.783 40.800 -0.206 0.000 1.008 150 D HN 1.101 nan 8.370 nan 0.000 0.416 151 G N -0.952 107.775 108.800 -0.122 0.000 2.284 151 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.261 151 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.261 151 G C 0.488 175.348 174.900 -0.066 0.000 0.997 151 G CA 1.037 46.088 45.100 -0.081 0.000 0.621 151 G HN 1.007 nan 8.290 nan 0.000 0.534 152 S N -0.063 115.588 115.700 -0.081 0.000 2.672 152 S HA 0.576 5.045 4.470 -0.001 0.000 0.276 152 S C 0.163 174.742 174.600 -0.034 0.000 1.207 152 S CA 0.473 58.636 58.200 -0.061 0.000 1.002 152 S CB 1.601 64.751 63.200 -0.082 0.000 0.998 152 S HN 0.606 nan 8.310 nan 0.000 0.542 153 E N 0.709 120.902 120.200 -0.013 0.000 2.301 153 E HA 0.480 4.829 4.350 -0.001 0.000 0.275 153 E C -0.626 175.992 176.600 0.030 0.000 1.030 153 E CA -0.636 55.777 56.400 0.021 0.000 0.852 153 E CB 0.689 30.402 29.700 0.022 0.000 1.060 153 E HN 0.427 nan 8.360 nan 0.000 0.401 154 R N 2.038 122.586 120.500 0.079 0.000 2.628 154 R HA 0.276 4.616 4.340 -0.001 0.000 0.288 154 R C -0.889 175.467 176.300 0.094 0.000 0.980 154 R CA -0.246 55.896 56.100 0.071 0.000 0.891 154 R CB 1.280 31.625 30.300 0.075 0.000 1.188 154 R HN 0.667 nan 8.270 nan 0.000 0.450 155 Q N 2.063 121.896 119.800 0.054 0.000 2.023 155 Q HA 0.259 4.599 4.340 -0.001 0.000 0.211 155 Q C -0.863 175.153 176.000 0.028 0.000 0.787 155 Q CA -0.271 55.566 55.803 0.057 0.000 1.035 155 Q CB 0.996 29.766 28.738 0.053 0.000 1.221 155 Q HN 0.547 nan 8.270 nan 0.000 0.443 156 N N -0.062 118.640 118.700 0.004 0.000 2.342 156 N HA 0.465 5.204 4.740 -0.001 0.000 0.293 156 N C 0.343 175.827 175.510 -0.043 0.000 1.026 156 N CA 0.030 53.075 53.050 -0.009 0.000 0.857 156 N CB 1.727 40.213 38.487 -0.001 0.000 1.256 156 N HN 0.154 nan 8.380 nan 0.000 0.484 157 G N 0.172 108.948 108.800 -0.039 0.000 2.221 157 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.265 157 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.265 157 G C -0.478 174.356 174.900 -0.111 0.000 1.041 157 G CA -0.032 45.029 45.100 -0.065 0.000 0.807 157 G HN 0.459 nan 8.290 nan 0.000 0.502 158 V N 1.187 121.051 119.914 -0.082 0.000 2.350 158 V HA 0.604 4.724 4.120 -0.001 0.000 0.276 158 V C 0.605 176.692 176.094 -0.012 0.000 1.028 158 V CA -0.439 61.804 62.300 -0.095 0.000 0.860 158 V CB 1.511 33.314 31.823 -0.033 0.000 0.990 158 V HN 0.322 nan 8.190 nan 0.000 0.453 159 L N 5.645 126.854 121.223 -0.024 0.000 2.356 159 L HA 0.622 4.962 4.340 -0.001 0.000 0.277 159 L C -0.406 176.463 176.870 -0.001 0.000 0.996 159 L CA -0.525 54.320 54.840 0.009 0.000 0.822 159 L CB 2.009 44.064 42.059 -0.005 0.000 1.256 159 L HN 0.558 nan 8.230 nan 0.000 0.413 160 N N 1.190 119.882 118.700 -0.014 0.000 2.432 160 N HA 0.591 5.330 4.740 -0.001 0.000 0.292 160 N C -1.091 174.268 175.510 -0.251 0.000 1.193 160 N CA -0.534 52.375 53.050 -0.235 0.000 0.878 160 N CB 2.219 40.448 38.487 -0.430 0.000 1.252 160 N HN 0.380 nan 8.380 nan 0.000 0.520 161 S N -0.051 115.352 115.700 -0.495 0.000 2.592 161 S HA 0.440 4.909 4.470 -0.001 0.000 0.275 161 S C -1.769 172.751 174.600 -0.134 0.000 1.169 161 S CA -0.712 57.437 58.200 -0.084 0.000 0.958 161 S CB 0.477 63.691 63.200 0.023 0.000 1.095 161 S HN 0.382 nan 8.310 nan 0.000 0.471 162 W N 2.819 124.200 121.300 0.135 0.000 2.578 162 W HA 0.414 5.073 4.660 -0.001 0.000 0.346 162 W C 0.867 177.458 176.519 0.120 0.000 1.075 162 W CA -0.805 56.636 57.345 0.159 0.000 1.233 162 W CB 1.707 31.270 29.460 0.172 0.000 1.358 162 W HN 0.738 nan 8.180 nan 0.000 0.574 163 T N -1.762 112.980 114.554 0.314 0.000 2.814 163 T HA 0.223 4.572 4.350 -0.001 0.000 0.284 163 T C -0.011 174.812 174.700 0.205 0.000 0.998 163 T CA -0.528 61.680 62.100 0.181 0.000 0.935 163 T CB 1.466 70.372 68.868 0.063 0.000 1.167 163 T HN 0.187 nan 8.240 nan 0.000 0.545 164 D N -0.231 120.221 120.400 0.087 0.000 2.451 164 D HA 0.182 4.822 4.640 -0.001 0.000 0.259 164 D C 0.119 176.341 176.300 -0.130 0.000 1.201 164 D CA -0.378 53.657 54.000 0.057 0.000 1.028 164 D CB 0.941 41.743 40.800 0.003 0.000 1.095 164 D HN 0.586 nan 8.370 nan 0.000 0.539 165 Q N 0.831 120.469 119.800 -0.270 0.000 2.330 165 Q HA -0.023 4.317 4.340 -0.001 0.000 0.279 165 Q C -0.243 175.574 176.000 -0.304 0.000 1.024 165 Q CA 0.186 55.639 55.803 -0.584 0.000 0.900 165 Q CB 0.655 29.117 28.738 -0.459 0.000 1.221 165 Q HN 0.347 nan 8.270 nan 0.000 0.396 166 D N 1.536 121.754 120.400 -0.304 0.000 2.350 166 D HA 0.018 4.658 4.640 -0.001 0.000 0.249 166 D C -0.057 176.155 176.300 -0.146 0.000 1.119 166 D CA -0.049 53.839 54.000 -0.187 0.000 0.886 166 D CB 1.216 41.912 40.800 -0.173 0.000 1.195 166 D HN 0.569 nan 8.370 nan 0.000 0.437 167 S N 2.969 118.606 115.700 -0.106 0.000 2.474 167 S HA -0.093 4.377 4.470 -0.001 0.000 0.235 167 S C 1.282 175.845 174.600 -0.063 0.000 0.997 167 S CA 0.734 58.886 58.200 -0.080 0.000 0.949 167 S CB 0.241 63.402 63.200 -0.066 0.000 0.766 167 S HN 0.442 nan 8.310 nan 0.000 0.517 168 K N 1.071 121.430 120.400 -0.068 0.000 2.367 168 K HA 0.113 4.432 4.320 -0.001 0.000 0.198 168 K C 1.205 177.765 176.600 -0.067 0.000 1.132 168 K CA 1.018 57.273 56.287 -0.053 0.000 0.941 168 K CB 0.059 32.536 32.500 -0.039 0.000 1.052 168 K HN 0.393 nan 8.250 nan 0.000 0.507 169 D N -1.535 118.813 120.400 -0.087 0.000 2.379 169 D HA 0.091 4.730 4.640 -0.001 0.000 0.208 169 D C -0.266 175.949 176.300 -0.142 0.000 1.065 169 D CA 0.173 54.115 54.000 -0.097 0.000 0.848 169 D CB 0.372 41.125 40.800 -0.079 0.000 0.949 169 D HN -0.099 nan 8.370 nan 0.000 0.509 170 S N -0.951 114.646 115.700 -0.172 0.000 3.476 170 S HA -0.194 4.275 4.470 -0.001 0.000 0.309 170 S C 0.535 174.967 174.600 -0.279 0.000 1.222 170 S CA 1.038 59.098 58.200 -0.234 0.000 0.922 170 S CB -2.778 60.285 63.200 -0.228 0.000 1.023 170 S HN 0.867 nan 8.310 nan 0.000 0.591 171 T N -1.446 112.956 114.554 -0.252 0.000 2.923 171 T HA 0.764 5.113 4.350 -0.001 0.000 0.281 171 T C -0.301 174.136 174.700 -0.439 0.000 0.995 171 T CA -0.646 61.350 62.100 -0.173 0.000 0.985 171 T CB 1.063 69.878 68.868 -0.089 0.000 1.114 171 T HN 0.152 nan 8.240 nan 0.000 0.548 172 Y N -0.587 119.522 120.300 -0.319 0.000 2.567 172 Y HA 0.697 5.246 4.550 -0.001 0.000 0.333 172 Y C 0.582 175.987 175.900 -0.825 0.000 1.106 172 Y CA -0.785 57.026 58.100 -0.482 0.000 1.157 172 Y CB 2.490 40.680 38.460 -0.449 0.000 1.277 172 Y HN 0.816 nan 8.280 nan 0.000 0.490 173 S N 1.890 117.425 115.700 -0.276 0.000 2.588 173 S HA 0.714 5.183 4.470 -0.001 0.000 0.275 173 S C -1.365 173.333 174.600 0.163 0.000 1.130 173 S CA -0.902 57.233 58.200 -0.107 0.000 0.855 173 S CB 2.180 65.352 63.200 -0.047 0.000 1.116 173 S HN 0.624 nan 8.310 nan 0.000 0.472 174 M N 2.156 121.923 119.600 0.278 0.000 2.569 174 M HA 0.567 5.047 4.480 -0.001 0.000 0.279 174 M C -1.794 174.571 176.300 0.108 0.000 1.253 174 M CA -0.371 54.973 55.300 0.072 0.000 0.867 174 M CB 2.203 34.822 32.600 0.032 0.000 1.727 174 M HN 0.833 nan 8.290 nan 0.000 0.467 175 S N 1.358 117.053 115.700 -0.008 0.000 2.540 175 S HA 0.732 5.202 4.470 -0.001 0.000 0.275 175 S C -1.477 173.110 174.600 -0.021 0.000 1.123 175 S CA -0.563 57.712 58.200 0.126 0.000 0.907 175 S CB 2.139 65.533 63.200 0.323 0.000 1.081 175 S HN 0.686 nan 8.310 nan 0.000 0.476 176 S N 1.578 117.314 115.700 0.059 0.000 2.561 176 S HA 0.730 5.199 4.470 -0.001 0.000 0.303 176 S C -1.212 173.550 174.600 0.270 0.000 1.110 176 S CA -0.391 57.903 58.200 0.157 0.000 1.034 176 S CB 1.311 64.680 63.200 0.282 0.000 1.010 176 S HN 0.835 nan 8.310 nan 0.000 0.482 177 T N 5.195 119.805 114.554 0.093 0.000 2.864 177 T HA 0.373 4.723 4.350 -0.001 0.000 0.299 177 T C -0.934 173.585 174.700 -0.301 0.000 1.011 177 T CA -0.409 61.646 62.100 -0.074 0.000 0.975 177 T CB 0.876 69.696 68.868 -0.079 0.000 0.962 177 T HN 0.511 nan 8.240 nan 0.000 0.448 178 L N 4.189 125.003 121.223 -0.682 0.000 2.260 178 L HA 0.562 4.902 4.340 -0.001 0.000 0.289 178 L C -0.207 176.381 176.870 -0.469 0.000 1.057 178 L CA 0.299 54.653 54.840 -0.811 0.000 0.811 178 L CB 0.661 41.798 42.059 -1.536 0.000 1.184 178 L HN 0.529 nan 8.230 nan 0.000 0.429 179 T N 6.813 121.190 114.554 -0.296 0.000 2.758 179 T HA 0.664 5.013 4.350 -0.001 0.000 0.285 179 T C -0.121 174.503 174.700 -0.128 0.000 0.981 179 T CA -0.300 61.684 62.100 -0.193 0.000 0.965 179 T CB 0.727 69.513 68.868 -0.136 0.000 0.927 179 T HN 0.487 nan 8.240 nan 0.000 0.448 180 L N 1.744 122.908 121.223 -0.098 0.000 2.250 180 L HA 0.681 5.021 4.340 -0.001 0.000 0.252 180 L C 0.621 177.487 176.870 -0.006 0.000 1.054 180 L CA -1.387 53.442 54.840 -0.019 0.000 0.856 180 L CB 1.929 44.023 42.059 0.058 0.000 1.443 180 L HN 0.583 nan 8.230 nan 0.000 0.427 181 T N -3.351 111.225 114.554 0.036 0.000 2.918 181 T HA 0.195 4.545 4.350 -0.001 0.000 0.283 181 T C 0.684 175.429 174.700 0.076 0.000 1.001 181 T CA -0.730 61.391 62.100 0.036 0.000 1.041 181 T CB 1.852 70.741 68.868 0.036 0.000 1.028 181 T HN 0.682 nan 8.240 nan 0.000 0.511 182 K N 0.481 120.918 120.400 0.061 0.000 2.113 182 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 182 K C 1.239 177.921 176.600 0.137 0.000 1.047 182 K CA 1.919 58.268 56.287 0.103 0.000 0.928 182 K CB -0.259 32.281 32.500 0.067 0.000 0.716 182 K HN 0.590 nan 8.250 nan 0.000 0.446 183 D N 0.441 120.891 120.400 0.083 0.000 2.084 183 D HA -0.166 4.474 4.640 -0.001 0.000 0.196 183 D C 1.864 178.199 176.300 0.058 0.000 0.985 183 D CA 1.269 55.301 54.000 0.054 0.000 0.826 183 D CB -0.231 40.587 40.800 0.029 0.000 0.978 183 D HN 0.333 nan 8.370 nan 0.000 0.456 184 E N -0.097 120.158 120.200 0.091 0.000 2.051 184 E HA -0.223 4.126 4.350 -0.001 0.000 0.192 184 E C 2.097 178.824 176.600 0.212 0.000 0.991 184 E CA 0.911 57.382 56.400 0.119 0.000 0.799 184 E CB -0.506 29.283 29.700 0.147 0.000 0.748 184 E HN 0.360 nan 8.360 nan 0.000 0.449 185 Y N 1.311 121.697 120.300 0.143 0.000 2.165 185 Y HA -0.157 4.392 4.550 -0.001 0.000 0.286 185 Y C 1.785 177.832 175.900 0.245 0.000 1.155 185 Y CA 2.239 60.485 58.100 0.242 0.000 1.164 185 Y CB -0.179 38.342 38.460 0.102 0.000 0.978 185 Y HN 0.134 nan 8.280 nan 0.000 0.513 186 E N 0.131 120.318 120.200 -0.021 0.000 2.152 186 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 186 E C 1.770 178.261 176.600 -0.181 0.000 0.983 186 E CA 0.974 57.282 56.400 -0.153 0.000 0.818 186 E CB -0.198 29.490 29.700 -0.020 0.000 0.758 186 E HN 0.581 nan 8.360 nan 0.000 0.467 187 R N 0.701 121.068 120.500 -0.221 0.000 2.340 187 R HA 0.038 4.377 4.340 -0.001 0.000 0.215 187 R C 0.175 176.096 176.300 -0.631 0.000 1.017 187 R CA 0.360 56.241 56.100 -0.365 0.000 1.111 187 R CB -0.079 30.000 30.300 -0.368 0.000 1.049 187 R HN 0.131 nan 8.270 nan 0.000 0.490 188 H N -0.884 118.103 119.070 -0.139 0.000 3.043 188 H HA 0.309 4.864 4.556 -0.001 0.000 0.302 188 H C -0.336 174.817 175.328 -0.292 0.000 1.506 188 H CA -0.977 54.926 56.048 -0.241 0.000 1.282 188 H CB 1.573 31.124 29.762 -0.351 0.000 1.914 188 H HN 0.038 nan 8.280 nan 0.000 0.625 189 N N -1.177 117.376 118.700 -0.245 0.000 2.357 189 N HA -0.013 4.727 4.740 -0.001 0.000 0.260 189 N C -0.450 174.888 175.510 -0.287 0.000 1.035 189 N CA 0.197 53.126 53.050 -0.202 0.000 0.839 189 N CB 0.956 39.372 38.487 -0.118 0.000 1.723 189 N HN 0.193 nan 8.380 nan 0.000 0.617 190 S N 0.332 115.802 115.700 -0.382 0.000 2.422 190 S HA 0.440 4.909 4.470 -0.001 0.000 0.308 190 S C -1.593 172.680 174.600 -0.545 0.000 1.097 190 S CA -0.374 57.606 58.200 -0.367 0.000 1.099 190 S CB 0.135 63.202 63.200 -0.221 0.000 0.976 190 S HN 0.213 nan 8.310 nan 0.000 0.471 191 Y N 1.891 121.938 120.300 -0.421 0.000 2.393 191 Y HA 0.561 5.110 4.550 -0.001 0.000 0.341 191 Y C 0.850 176.642 175.900 -0.181 0.000 0.988 191 Y CA -0.608 57.348 58.100 -0.240 0.000 1.078 191 Y CB 2.122 40.434 38.460 -0.247 0.000 1.203 191 Y HN 0.613 nan 8.280 nan 0.000 0.453 192 T N -0.465 114.146 114.554 0.094 0.000 2.883 192 T HA 0.565 4.914 4.350 -0.001 0.000 0.296 192 T C -1.498 173.063 174.700 -0.232 0.000 1.117 192 T CA -0.775 61.301 62.100 -0.040 0.000 1.006 192 T CB 1.532 70.353 68.868 -0.079 0.000 1.191 192 T HN 0.779 nan 8.240 nan 0.000 0.508 193 c N 2.261 120.616 118.600 -0.409 0.000 2.340 193 c HA 0.636 5.205 4.570 -0.001 0.000 0.323 193 c C -0.414 173.425 174.090 -0.420 0.000 1.260 193 c CA -0.350 55.528 56.329 -0.753 0.000 1.464 193 c CB -0.158 41.866 42.510 -0.809 0.000 2.156 193 c HN 0.954 nan 8.230 nan 0.000 0.476 194 E N 3.539 123.511 120.200 -0.380 0.000 2.133 194 E HA 0.575 4.924 4.350 -0.001 0.000 0.274 194 E C -0.602 175.887 176.600 -0.185 0.000 0.930 194 E CA -0.131 56.140 56.400 -0.216 0.000 0.770 194 E CB 1.838 31.451 29.700 -0.145 0.000 1.104 194 E HN 0.804 nan 8.360 nan 0.000 0.403 195 A N 3.063 125.797 122.820 -0.144 0.000 2.304 195 A HA 0.522 4.842 4.320 -0.001 0.000 0.314 195 A C -0.395 177.140 177.584 -0.081 0.000 1.187 195 A CA -0.558 51.405 52.037 -0.123 0.000 0.810 195 A CB 1.215 20.136 19.000 -0.132 0.000 1.183 195 A HN 0.440 nan 8.150 nan 0.000 0.487 196 T N 3.022 117.536 114.554 -0.067 0.000 2.807 196 T HA 0.575 4.924 4.350 -0.001 0.000 0.279 196 T C -0.774 173.918 174.700 -0.014 0.000 0.993 196 T CA -0.188 61.889 62.100 -0.037 0.000 0.970 196 T CB 0.659 69.502 68.868 -0.042 0.000 0.950 196 T HN 0.714 nan 8.240 nan 0.000 0.441 197 H N 1.831 120.838 119.070 -0.104 0.000 2.930 197 H HA 0.290 4.845 4.556 -0.001 0.000 0.371 197 H C 0.887 176.182 175.328 -0.055 0.000 1.169 197 H CA -0.672 55.309 56.048 -0.110 0.000 1.157 197 H CB 1.947 31.619 29.762 -0.151 0.000 1.789 197 H HN 0.665 nan 8.280 nan 0.000 0.547 198 K N 1.352 121.443 120.400 -0.515 0.000 2.227 198 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 198 K C 0.952 177.556 176.600 0.007 0.000 1.045 198 K CA 2.538 58.672 56.287 -0.254 0.000 0.931 198 K CB -0.196 32.093 32.500 -0.352 0.000 0.721 198 K HN 0.612 nan 8.250 nan 0.000 0.469 199 T N -1.835 112.871 114.554 0.253 0.000 3.227 199 T HA 0.054 4.403 4.350 -0.001 0.000 0.257 199 T C 0.524 175.295 174.700 0.118 0.000 1.162 199 T CA 0.222 62.457 62.100 0.225 0.000 1.051 199 T CB 0.019 69.053 68.868 0.278 0.000 0.953 199 T HN 0.182 nan 8.240 nan 0.000 0.535 200 S N -0.060 115.688 115.700 0.080 0.000 2.542 200 S HA 0.445 4.914 4.470 -0.001 0.000 0.276 200 S C 0.760 175.370 174.600 0.018 0.000 1.148 200 S CA -0.087 58.139 58.200 0.045 0.000 0.886 200 S CB 1.426 64.653 63.200 0.045 0.000 1.109 200 S HN 0.310 nan 8.310 nan 0.000 0.458 201 T N 0.284 114.844 114.554 0.009 0.000 3.010 201 T HA 0.213 4.563 4.350 -0.001 0.000 0.252 201 T C 0.972 175.669 174.700 -0.006 0.000 1.047 201 T CA 0.767 62.867 62.100 -0.001 0.000 1.140 201 T CB -0.474 68.393 68.868 -0.001 0.000 0.885 201 T HN 0.994 nan 8.240 nan 0.000 0.464 202 S N 3.639 119.337 115.700 -0.004 0.000 2.438 202 S HA 0.513 4.983 4.470 -0.001 0.000 0.293 202 S C -2.633 171.958 174.600 -0.014 0.000 1.141 202 S CA -1.524 56.670 58.200 -0.011 0.000 1.080 202 S CB 0.701 63.895 63.200 -0.010 0.000 0.978 202 S HN 0.218 nan 8.310 nan 0.000 0.479 203 P HA 0.152 nan 4.420 nan 0.000 0.267 203 P C -0.500 176.777 177.300 -0.038 0.000 1.200 203 P CA -0.224 62.856 63.100 -0.033 0.000 0.772 203 P CB 0.424 32.098 31.700 -0.044 0.000 0.855 204 I N 2.424 122.967 120.570 -0.046 0.000 2.325 204 I HA 0.176 4.345 4.170 -0.001 0.000 0.291 204 I C 0.629 176.701 176.117 -0.075 0.000 1.019 204 I CA -0.703 60.567 61.300 -0.050 0.000 1.302 204 I CB 1.260 39.233 38.000 -0.045 0.000 1.401 204 I HN 0.151 nan 8.210 nan 0.000 0.485 205 V N 4.405 124.276 119.914 -0.071 0.000 2.604 205 V HA 0.649 4.768 4.120 -0.001 0.000 0.305 205 V C -0.646 175.401 176.094 -0.078 0.000 1.043 205 V CA -0.758 61.486 62.300 -0.093 0.000 0.888 205 V CB 1.938 33.709 31.823 -0.087 0.000 0.995 205 V HN 0.524 nan 8.190 nan 0.000 0.429 206 K N 2.947 123.289 120.400 -0.096 0.000 2.267 206 K HA 0.877 5.197 4.320 -0.001 0.000 0.246 206 K C -0.407 176.165 176.600 -0.046 0.000 0.954 206 K CA -0.277 55.972 56.287 -0.063 0.000 0.824 206 K CB 2.179 34.636 32.500 -0.072 0.000 1.167 206 K HN 1.223 nan 8.250 nan 0.000 0.431 207 S N 0.024 115.732 115.700 0.013 0.000 2.636 207 S HA 0.799 5.268 4.470 -0.001 0.000 0.268 207 S C -1.148 173.550 174.600 0.164 0.000 1.159 207 S CA -1.025 57.208 58.200 0.056 0.000 0.815 207 S CB 1.118 64.300 63.200 -0.031 0.000 1.130 207 S HN 0.553 nan 8.310 nan 0.000 0.471 208 F N -0.953 119.047 119.950 0.084 0.000 2.668 208 F HA 0.769 5.295 4.527 -0.001 0.000 0.309 208 F C -1.597 174.284 175.800 0.135 0.000 1.117 208 F CA -0.970 57.082 58.000 0.087 0.000 0.951 208 F CB 1.110 40.160 39.000 0.084 0.000 1.323 208 F HN 0.561 nan 8.300 nan 0.000 0.451 209 N N 1.860 120.683 118.700 0.204 0.000 2.362 209 N HA 0.373 5.112 4.740 -0.001 0.000 0.298 209 N C 0.269 175.962 175.510 0.305 0.000 1.048 209 N CA -0.730 52.383 53.050 0.106 0.000 0.858 209 N CB 2.459 40.975 38.487 0.048 0.000 1.218 209 N HN 0.719 nan 8.380 nan 0.000 0.488 210 R N 0.842 121.492 120.500 0.250 0.000 2.091 210 R HA -0.041 4.298 4.340 -0.001 0.000 0.238 210 R C 1.079 177.471 176.300 0.154 0.000 1.136 210 R CA 1.309 57.566 56.100 0.261 0.000 0.959 210 R CB -0.097 30.257 30.300 0.091 0.000 0.856 210 R HN 0.631 nan 8.270 nan 0.000 0.437 211 A N 0.000 122.872 122.820 0.087 0.000 2.254 211 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 211 A CA 0.000 52.072 52.037 0.059 0.000 0.836 211 A CB 0.000 19.014 19.000 0.023 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486