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 2ht4_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 0.000 176.278 176.300 -0.037 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 1 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 2 I N 0.470 121.018 120.570 -0.036 0.000 3.214 2 I HA -0.099 4.071 4.170 -0.001 0.000 0.332 2 I C 0.551 176.647 176.117 -0.035 0.000 1.225 2 I CA 0.321 61.603 61.300 -0.030 0.000 1.453 2 I CB -0.031 37.946 38.000 -0.038 0.000 1.321 2 I HN 0.304 nan 8.210 nan 0.000 0.518 3 V N 8.413 128.318 119.914 -0.015 0.000 2.368 3 V HA 0.271 4.390 4.120 -0.001 0.000 0.266 3 V C 0.276 176.371 176.094 0.003 0.000 1.045 3 V CA -0.446 61.850 62.300 -0.006 0.000 0.899 3 V CB 0.642 32.467 31.823 0.003 0.000 1.006 3 V HN 0.426 nan 8.190 nan 0.000 0.470 4 L N 5.337 126.560 121.223 0.001 0.000 2.289 4 L HA 0.623 4.963 4.340 -0.001 0.000 0.285 4 L C 0.265 177.160 176.870 0.041 0.000 1.049 4 L CA 0.074 54.921 54.840 0.012 0.000 0.804 4 L CB 1.732 43.781 42.059 -0.016 0.000 1.195 4 L HN 0.534 nan 8.230 nan 0.000 0.428 5 T N 1.992 116.578 114.554 0.053 0.000 2.893 5 T HA 0.381 4.730 4.350 -0.001 0.000 0.293 5 T C -0.817 173.937 174.700 0.089 0.000 1.027 5 T CA -0.755 61.386 62.100 0.068 0.000 0.988 5 T CB 1.936 70.837 68.868 0.055 0.000 1.043 5 T HN 0.435 nan 8.240 nan 0.000 0.461 6 Q N 1.485 121.347 119.800 0.102 0.000 2.307 6 Q HA 0.425 4.765 4.340 -0.001 0.000 0.262 6 Q C 0.869 176.933 176.000 0.107 0.000 0.961 6 Q CA -0.498 55.383 55.803 0.131 0.000 0.882 6 Q CB 2.013 30.845 28.738 0.157 0.000 1.264 6 Q HN 0.739 nan 8.270 nan 0.000 0.446 7 S N 3.294 119.063 115.700 0.115 0.000 2.393 7 S HA -0.143 4.327 4.470 -0.001 0.000 0.447 7 S C -1.614 173.020 174.600 0.057 0.000 1.019 7 S CA 0.992 59.240 58.200 0.080 0.000 2.585 7 S CB -0.678 62.569 63.200 0.078 0.000 1.840 7 S HN 0.538 nan 8.310 nan 0.000 0.449 8 P HA 0.376 nan 4.420 nan 0.000 0.280 8 P C -0.365 176.957 177.300 0.038 0.000 1.244 8 P CA 0.114 63.233 63.100 0.031 0.000 0.784 8 P CB 0.996 32.705 31.700 0.016 0.000 0.913 9 A N 3.022 125.862 122.820 0.033 0.000 2.014 9 A HA 0.077 4.396 4.320 -0.001 0.000 0.218 9 A C 0.641 178.240 177.584 0.025 0.000 1.163 9 A CA 1.366 53.422 52.037 0.033 0.000 0.652 9 A CB -0.546 18.473 19.000 0.032 0.000 0.808 9 A HN 0.521 nan 8.150 nan 0.000 0.449 10 I N -0.727 119.856 120.570 0.022 0.000 2.610 10 I HA 0.421 4.590 4.170 -0.001 0.000 0.289 10 I C -0.708 175.420 176.117 0.019 0.000 1.163 10 I CA -0.169 61.145 61.300 0.022 0.000 1.044 10 I CB 2.108 40.120 38.000 0.021 0.000 1.251 10 I HN 0.378 nan 8.210 nan 0.000 0.424 11 M N 3.118 122.729 119.600 0.018 0.000 2.238 11 M HA 0.707 5.187 4.480 -0.001 0.000 0.278 11 M C -1.193 175.116 176.300 0.017 0.000 1.040 11 M CA -0.364 54.942 55.300 0.010 0.000 0.969 11 M CB 2.025 34.621 32.600 -0.007 0.000 1.694 11 M HN 0.283 nan 8.290 nan 0.000 0.472 12 S N 2.227 117.943 115.700 0.027 0.000 2.645 12 S HA 0.951 5.421 4.470 -0.001 0.000 0.266 12 S C -0.185 174.427 174.600 0.021 0.000 1.258 12 S CA -0.128 58.097 58.200 0.042 0.000 0.990 12 S CB 1.463 64.701 63.200 0.063 0.000 0.967 12 S HN 1.194 nan 8.310 nan 0.000 0.556 13 A N 0.267 123.102 122.820 0.025 0.000 2.538 13 A HA 0.564 4.884 4.320 -0.001 0.000 0.306 13 A C -0.834 176.749 177.584 -0.001 0.000 0.999 13 A CA -0.363 51.675 52.037 0.002 0.000 0.829 13 A CB -0.277 18.708 19.000 -0.025 0.000 1.143 13 A HN 1.175 nan 8.150 nan 0.000 0.378 14 A N 3.677 126.495 122.820 -0.004 0.000 2.328 14 A HA 0.812 5.132 4.320 -0.001 0.000 0.284 14 A C -2.386 175.185 177.584 -0.022 0.000 1.160 14 A CA -1.604 50.426 52.037 -0.013 0.000 0.818 14 A CB -0.303 18.693 19.000 -0.007 0.000 1.087 14 A HN 0.542 nan 8.150 nan 0.000 0.504 15 P HA 0.104 nan 4.420 nan 0.000 0.265 15 P C 1.247 178.533 177.300 -0.024 0.000 1.167 15 P CA 2.262 65.348 63.100 -0.024 0.000 0.760 15 P CB 0.486 32.173 31.700 -0.022 0.000 0.783 16 G N 2.271 111.056 108.800 -0.026 0.000 2.956 16 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.210 16 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.210 16 G C -0.219 174.659 174.900 -0.037 0.000 1.316 16 G CA -0.061 45.023 45.100 -0.026 0.000 0.819 16 G HN 0.549 nan 8.290 nan 0.000 0.544 17 D N 2.090 122.467 120.400 -0.038 0.000 2.648 17 D HA 0.287 4.926 4.640 -0.001 0.000 0.229 17 D C 0.757 177.016 176.300 -0.069 0.000 1.119 17 D CA 0.819 54.791 54.000 -0.047 0.000 0.850 17 D CB 0.747 41.520 40.800 -0.045 0.000 1.169 17 D HN 0.695 nan 8.370 nan 0.000 0.489 18 K N 1.533 121.891 120.400 -0.070 0.000 2.297 18 K HA 0.394 4.713 4.320 -0.001 0.000 0.286 18 K C -1.174 175.363 176.600 -0.104 0.000 1.053 18 K CA -0.491 55.741 56.287 -0.092 0.000 0.940 18 K CB 0.692 33.147 32.500 -0.075 0.000 1.019 18 K HN 0.126 nan 8.250 nan 0.000 0.475 19 V N 3.387 123.213 119.914 -0.146 0.000 2.760 19 V HA 0.393 4.512 4.120 -0.001 0.000 0.309 19 V C -1.134 174.846 176.094 -0.188 0.000 1.077 19 V CA -0.624 61.584 62.300 -0.154 0.000 0.910 19 V CB 2.600 34.325 31.823 -0.163 0.000 1.008 19 V HN 0.944 nan 8.190 nan 0.000 0.424 20 T N 6.066 120.530 114.554 -0.151 0.000 3.066 20 T HA 0.462 4.812 4.350 -0.001 0.000 0.318 20 T C -0.354 174.278 174.700 -0.114 0.000 0.979 20 T CA -0.477 61.535 62.100 -0.147 0.000 1.025 20 T CB 0.930 69.740 68.868 -0.096 0.000 1.002 20 T HN 0.682 nan 8.240 nan 0.000 0.453 21 M N 1.135 120.647 119.600 -0.147 0.000 2.368 21 M HA 0.756 5.235 4.480 -0.001 0.000 0.311 21 M C -0.479 175.853 176.300 0.053 0.000 1.168 21 M CA -0.455 54.814 55.300 -0.051 0.000 1.044 21 M CB 1.184 33.749 32.600 -0.058 0.000 1.506 21 M HN 0.267 nan 8.290 nan 0.000 0.475 22 T N 0.674 115.322 114.554 0.158 0.000 2.863 22 T HA 0.451 4.801 4.350 -0.001 0.000 0.285 22 T C -1.617 173.278 174.700 0.325 0.000 1.009 22 T CA -0.470 61.773 62.100 0.238 0.000 0.989 22 T CB 1.443 70.391 68.868 0.134 0.000 1.004 22 T HN 0.810 nan 8.240 nan 0.000 0.455 23 c N 3.621 122.444 118.600 0.371 0.000 2.293 23 c HA 0.772 5.341 4.570 -0.001 0.000 0.323 23 c C -0.081 174.124 174.090 0.192 0.000 1.240 23 c CA -0.316 56.149 56.329 0.228 0.000 1.497 23 c CB -0.750 41.785 42.510 0.041 0.000 2.171 23 c HN 0.835 nan 8.230 nan 0.000 0.465 24 S N 3.481 119.257 115.700 0.128 0.000 2.473 24 S HA 0.844 5.313 4.470 -0.001 0.000 0.307 24 S C -0.344 174.300 174.600 0.074 0.000 1.094 24 S CA -0.381 57.879 58.200 0.100 0.000 1.070 24 S CB 1.544 64.786 63.200 0.071 0.000 1.019 24 S HN 1.054 nan 8.310 nan 0.000 0.480 25 A N 1.824 124.688 122.820 0.074 0.000 2.342 25 A HA 0.638 4.958 4.320 -0.001 0.000 0.323 25 A C 1.143 178.750 177.584 0.037 0.000 1.125 25 A CA -0.453 51.613 52.037 0.049 0.000 0.785 25 A CB 0.881 19.913 19.000 0.053 0.000 1.221 25 A HN 0.879 nan 8.150 nan 0.000 0.463 26 S N 2.061 117.775 115.700 0.024 0.000 2.359 26 S HA -0.103 4.366 4.470 -0.001 0.000 0.223 26 S C 1.156 175.767 174.600 0.019 0.000 1.039 26 S CA 1.938 60.149 58.200 0.019 0.000 1.042 26 S CB -0.477 62.731 63.200 0.012 0.000 0.915 26 S HN 0.724 nan 8.310 nan 0.000 0.439 27 S N 0.445 116.157 115.700 0.019 0.000 2.561 27 S HA 0.599 5.068 4.470 -0.001 0.000 0.282 27 S C -0.139 174.479 174.600 0.031 0.000 1.123 27 S CA -0.556 57.657 58.200 0.022 0.000 1.011 27 S CB 1.006 64.218 63.200 0.020 0.000 1.244 27 S HN 0.450 nan 8.310 nan 0.000 0.503 28 S N 1.336 117.056 115.700 0.034 0.000 2.422 28 S HA 0.578 5.047 4.470 -0.001 0.000 0.308 28 S C -0.438 174.199 174.600 0.061 0.000 1.097 28 S CA -0.741 57.487 58.200 0.047 0.000 1.099 28 S CB -0.478 62.743 63.200 0.036 0.000 0.976 28 S HN 0.577 nan 8.310 nan 0.000 0.471 29 V N 2.794 122.764 119.914 0.093 0.000 3.096 29 V HA 1.041 5.160 4.120 -0.001 0.000 0.319 29 V C -0.293 175.872 176.094 0.119 0.000 1.103 29 V CA -0.666 61.678 62.300 0.072 0.000 1.016 29 V CB 1.492 33.313 31.823 -0.003 0.000 1.090 29 V HN 1.000 nan 8.190 nan 0.000 0.449 30 S N -0.501 115.220 115.700 0.034 0.000 2.565 30 S HA 0.655 5.125 4.470 -0.001 0.000 0.269 30 S C -1.072 173.516 174.600 -0.021 0.000 1.153 30 S CA -0.648 57.567 58.200 0.025 0.000 0.835 30 S CB 0.659 63.887 63.200 0.048 0.000 1.122 30 S HN 1.611 nan 8.310 nan 0.000 0.462 31 Y N 0.303 120.571 120.300 -0.054 0.000 2.945 31 Y HA -0.182 4.367 4.550 -0.001 0.000 0.161 31 Y C 0.272 175.953 175.900 -0.366 0.000 1.672 31 Y CA 0.633 58.668 58.100 -0.109 0.000 0.920 31 Y CB -1.738 36.722 38.460 0.001 0.000 1.489 31 Y HN 0.858 nan 8.280 nan 0.000 0.354 32 I N -0.743 119.538 120.570 -0.482 0.000 2.783 32 I HA 0.693 4.862 4.170 -0.001 0.000 0.312 32 I C 0.176 175.997 176.117 -0.494 0.000 0.988 32 I CA -1.034 59.839 61.300 -0.712 0.000 1.182 32 I CB 1.017 38.507 38.000 -0.850 0.000 1.368 32 I HN 0.188 nan 8.210 nan 0.000 0.511 33 H N 1.325 120.257 119.070 -0.231 0.000 2.569 33 H HA 0.463 5.019 4.556 -0.000 0.000 0.357 33 H C -1.738 173.394 175.328 -0.326 0.000 1.153 33 H CA -0.921 55.036 56.048 -0.152 0.000 1.193 33 H CB 1.092 30.814 29.762 -0.068 0.000 1.602 33 H HN 0.706 nan 8.280 nan 0.000 0.523 34 W N 1.550 122.883 121.300 0.056 0.000 2.656 34 W HA 0.416 5.076 4.660 -0.001 0.000 0.327 34 W C -0.944 175.577 176.519 0.004 0.000 1.041 34 W CA -0.592 56.848 57.345 0.159 0.000 1.229 34 W CB 1.124 30.758 29.460 0.290 0.000 1.397 34 W HN 0.411 nan 8.180 nan 0.000 0.479 35 Y N 1.270 121.946 120.300 0.627 0.000 2.446 35 Y HA 0.338 4.887 4.550 -0.001 0.000 0.338 35 Y C 0.128 176.170 175.900 0.236 0.000 1.055 35 Y CA -1.287 57.080 58.100 0.445 0.000 1.101 35 Y CB 1.836 40.514 38.460 0.363 0.000 1.221 35 Y HN 0.310 nan 8.280 nan 0.000 0.460 36 Q N 2.931 122.759 119.800 0.047 0.000 2.340 36 Q HA 0.260 4.600 4.340 -0.001 0.000 0.259 36 Q C -1.095 174.708 176.000 -0.329 0.000 0.964 36 Q CA -0.727 54.709 55.803 -0.611 0.000 0.900 36 Q CB 1.066 28.956 28.738 -1.412 0.000 1.228 36 Q HN 0.772 nan 8.270 nan 0.000 0.449 37 Q N 4.230 123.865 119.800 -0.274 0.000 2.706 37 Q HA 0.242 4.582 4.340 -0.001 0.000 0.250 37 Q C -1.016 174.875 176.000 -0.181 0.000 1.120 37 Q CA -0.387 55.346 55.803 -0.116 0.000 0.972 37 Q CB 0.601 29.395 28.738 0.095 0.000 1.173 37 Q HN 0.508 nan 8.270 nan 0.000 0.522 38 K N 0.538 120.797 120.400 -0.235 0.000 2.494 38 K HA 0.003 4.322 4.320 -0.001 0.000 0.273 38 K C -0.109 176.428 176.600 -0.104 0.000 0.970 38 K CA 0.263 56.441 56.287 -0.182 0.000 0.963 38 K CB 0.646 33.041 32.500 -0.174 0.000 0.913 38 K HN 0.348 nan 8.250 nan 0.000 0.502 39 S N 1.638 117.288 115.700 -0.084 0.000 2.457 39 S HA 0.261 4.731 4.470 -0.001 0.000 0.294 39 S C 0.931 175.503 174.600 -0.046 0.000 1.201 39 S CA 0.758 58.925 58.200 -0.055 0.000 1.112 39 S CB -0.690 62.479 63.200 -0.052 0.000 1.018 39 S HN 0.803 nan 8.310 nan 0.000 0.511 40 G N 3.213 111.991 108.800 -0.036 0.000 2.213 40 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.226 40 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.226 40 G C 0.416 175.294 174.900 -0.036 0.000 0.992 40 G CA 0.269 45.350 45.100 -0.032 0.000 0.632 40 G HN 0.900 nan 8.290 nan 0.000 0.511 41 T N -0.145 114.382 114.554 -0.044 0.000 2.888 41 T HA 0.673 5.022 4.350 -0.001 0.000 0.283 41 T C 0.755 175.429 174.700 -0.043 0.000 1.013 41 T CA 0.761 62.836 62.100 -0.043 0.000 0.938 41 T CB 1.174 70.013 68.868 -0.048 0.000 1.298 41 T HN 0.287 nan 8.240 nan 0.000 0.580 42 S N 1.808 117.485 115.700 -0.038 0.000 2.687 42 S HA 0.599 5.068 4.470 -0.001 0.000 0.283 42 S C -2.424 172.157 174.600 -0.033 0.000 1.170 42 S CA -0.993 57.180 58.200 -0.044 0.000 1.008 42 S CB 1.196 64.374 63.200 -0.037 0.000 1.026 42 S HN 0.569 nan 8.310 nan 0.000 0.541 43 P HA 0.295 nan 4.420 nan 0.000 0.272 43 P C -1.016 176.348 177.300 0.106 0.000 1.230 43 P CA -0.295 62.814 63.100 0.014 0.000 0.788 43 P CB 0.412 32.058 31.700 -0.089 0.000 0.949 44 K N 1.575 122.112 120.400 0.229 0.000 2.507 44 K HA 0.302 4.621 4.320 -0.001 0.000 0.252 44 K C -0.270 176.641 176.600 0.518 0.000 0.943 44 K CA -0.877 55.599 56.287 0.315 0.000 0.808 44 K CB 1.770 34.437 32.500 0.278 0.000 1.142 44 K HN 0.298 nan 8.250 nan 0.000 0.426 45 R N 2.568 123.354 120.500 0.476 0.000 2.485 45 R HA -0.161 4.179 4.340 -0.001 0.000 0.304 45 R C 0.273 176.753 176.300 0.300 0.000 0.934 45 R CA 0.856 57.112 56.100 0.259 0.000 1.102 45 R CB 0.271 30.639 30.300 0.113 0.000 0.906 45 R HN 0.718 nan 8.270 nan 0.000 0.407 46 W N 4.229 125.525 121.300 -0.007 0.000 3.227 46 W HA 0.197 4.856 4.660 -0.001 0.000 0.246 46 W C -0.394 176.196 176.519 0.118 0.000 1.007 46 W CA 0.141 57.511 57.345 0.042 0.000 1.925 46 W CB 0.564 30.078 29.460 0.089 0.000 1.062 46 W HN 0.352 nan 8.180 nan 0.000 0.649 47 I N 0.644 121.428 120.570 0.357 0.000 2.533 47 I HA 0.251 4.421 4.170 -0.001 0.000 0.290 47 I C -0.888 175.501 176.117 0.453 0.000 1.056 47 I CA -0.897 60.617 61.300 0.357 0.000 1.057 47 I CB 1.761 40.000 38.000 0.398 0.000 1.240 47 I HN 0.002 nan 8.210 nan 0.000 0.423 48 Y N 2.309 122.726 120.300 0.195 0.000 2.553 48 Y HA 0.638 5.187 4.550 -0.001 0.000 0.347 48 Y C -0.482 175.605 175.900 0.311 0.000 1.019 48 Y CA -1.401 56.829 58.100 0.217 0.000 1.032 48 Y CB 1.492 39.896 38.460 -0.094 0.000 1.284 48 Y HN 0.530 nan 8.280 nan 0.000 0.466 49 D N 2.563 123.231 120.400 0.447 0.000 2.697 49 D HA -0.202 4.438 4.640 -0.001 0.000 0.238 49 D C 0.759 177.238 176.300 0.298 0.000 1.152 49 D CA 1.746 55.971 54.000 0.374 0.000 0.666 49 D CB -1.378 39.508 40.800 0.144 0.000 1.037 49 D HN 0.979 nan 8.370 nan 0.000 0.423 50 T N -2.978 111.709 114.554 0.223 0.000 10.821 50 T HA -0.361 3.989 4.350 -0.001 0.000 0.414 50 T C 1.093 175.964 174.700 0.286 0.000 1.476 50 T CA 2.681 64.919 62.100 0.231 0.000 2.451 50 T CB -1.220 67.765 68.868 0.194 0.000 2.897 50 T HN 0.751 nan 8.240 nan 0.000 1.057 51 S N -1.031 114.766 115.700 0.163 0.000 2.874 51 S HA 0.326 4.796 4.470 -0.001 0.000 0.257 51 S C -0.201 174.401 174.600 0.004 0.000 0.975 51 S CA -0.798 57.466 58.200 0.107 0.000 1.326 51 S CB 0.665 63.922 63.200 0.096 0.000 1.215 51 S HN 0.546 nan 8.310 nan 0.000 0.679 52 K N 1.774 122.096 120.400 -0.131 0.000 2.144 52 K HA 0.558 4.878 4.320 -0.001 0.000 0.270 52 K C -0.720 175.784 176.600 -0.161 0.000 1.005 52 K CA -0.459 55.666 56.287 -0.269 0.000 0.932 52 K CB 1.091 33.210 32.500 -0.635 0.000 1.021 52 K HN 0.239 nan 8.250 nan 0.000 0.462 53 L N 2.180 123.387 121.223 -0.027 0.000 2.295 53 L HA 0.239 4.579 4.340 -0.001 0.000 0.285 53 L C 0.312 177.267 176.870 0.141 0.000 1.035 53 L CA -0.843 54.008 54.840 0.018 0.000 0.806 53 L CB 1.413 43.422 42.059 -0.083 0.000 1.214 53 L HN 0.657 nan 8.230 nan 0.000 0.426 54 T N 1.139 115.737 114.554 0.074 0.000 2.937 54 T HA -0.039 4.310 4.350 -0.001 0.000 0.316 54 T C 0.581 175.197 174.700 -0.141 0.000 1.079 54 T CA -0.051 62.019 62.100 -0.050 0.000 1.131 54 T CB 0.870 69.655 68.868 -0.139 0.000 1.000 54 T HN 0.643 nan 8.240 nan 0.000 0.549 55 S N 1.074 116.712 115.700 -0.104 0.000 2.558 55 S HA 0.373 4.842 4.470 -0.001 0.000 0.288 55 S C 1.631 176.143 174.600 -0.147 0.000 1.318 55 S CA 0.588 58.729 58.200 -0.097 0.000 1.056 55 S CB -0.436 62.726 63.200 -0.063 0.000 0.853 55 S HN 1.312 nan 8.310 nan 0.000 0.505 56 G N 2.412 111.131 108.800 -0.135 0.000 2.179 56 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.260 56 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.260 56 G C 0.136 174.897 174.900 -0.232 0.000 0.977 56 G CA 0.167 45.187 45.100 -0.134 0.000 0.641 56 G HN 1.015 nan 8.290 nan 0.000 0.533 57 V N 3.898 123.566 119.914 -0.409 0.000 2.470 57 V HA 0.363 4.483 4.120 -0.001 0.000 0.276 57 V C -0.794 175.109 176.094 -0.319 0.000 1.040 57 V CA -1.023 60.861 62.300 -0.693 0.000 1.008 57 V CB 1.058 32.131 31.823 -1.251 0.000 0.990 57 V HN 0.308 nan 8.190 nan 0.000 0.477 58 P HA 0.013 nan 4.420 nan 0.000 0.267 58 P C 1.018 178.377 177.300 0.098 0.000 1.200 58 P CA 0.055 63.174 63.100 0.031 0.000 0.772 58 P CB 0.996 32.789 31.700 0.155 0.000 0.855 59 V N 2.134 122.093 119.914 0.074 0.000 2.867 59 V HA -0.223 3.897 4.120 -0.001 0.000 0.260 59 V C 2.285 178.450 176.094 0.118 0.000 1.099 59 V CA 1.667 64.012 62.300 0.074 0.000 1.122 59 V CB -1.429 30.415 31.823 0.036 0.000 0.708 59 V HN 0.642 nan 8.190 nan 0.000 0.490 60 R N -0.465 120.132 120.500 0.162 0.000 2.316 60 R HA -0.068 4.272 4.340 -0.001 0.000 0.232 60 R C 0.162 176.485 176.300 0.038 0.000 1.137 60 R CA 0.889 57.048 56.100 0.098 0.000 1.012 60 R CB -0.566 29.792 30.300 0.096 0.000 0.859 60 R HN 0.488 nan 8.270 nan 0.000 0.474 61 F N 1.356 121.314 119.950 0.013 0.000 2.399 61 F HA 0.311 4.838 4.527 -0.000 0.000 0.334 61 F C 0.305 176.085 175.800 -0.034 0.000 1.097 61 F CA -0.408 57.597 58.000 0.009 0.000 1.076 61 F CB 1.796 40.836 39.000 0.067 0.000 1.162 61 F HN 0.057 nan 8.300 nan 0.000 0.495 62 S N 0.935 116.660 115.700 0.042 0.000 2.549 62 S HA 0.921 5.391 4.470 -0.001 0.000 0.280 62 S C -0.582 174.000 174.600 -0.030 0.000 1.109 62 S CA -0.906 57.298 58.200 0.006 0.000 0.905 62 S CB 1.769 64.950 63.200 -0.031 0.000 1.081 62 S HN 0.920 nan 8.310 nan 0.000 0.477 63 G N 0.209 109.020 108.800 0.018 0.000 2.519 63 G HA2 0.801 4.761 3.960 -0.001 0.000 0.307 63 G HA3 0.801 4.761 3.960 -0.001 0.000 0.307 63 G C -0.616 174.355 174.900 0.118 0.000 1.266 63 G CA -0.337 44.800 45.100 0.061 0.000 0.970 63 G HN 1.636 nan 8.290 nan 0.000 0.481 64 S N -0.721 115.097 115.700 0.196 0.000 2.714 64 S HA 0.933 5.403 4.470 -0.001 0.000 0.280 64 S C 0.064 174.819 174.600 0.259 0.000 1.200 64 S CA 0.499 58.805 58.200 0.177 0.000 0.900 64 S CB 1.179 64.420 63.200 0.068 0.000 1.235 64 S HN 2.704 nan 8.310 nan 0.000 0.512 65 G N -0.193 108.638 108.800 0.051 0.000 2.343 65 G HA2 0.517 4.476 3.960 -0.001 0.000 0.562 65 G HA3 0.517 4.476 3.960 -0.001 0.000 0.562 65 G C -0.436 174.161 174.900 -0.506 0.000 1.269 65 G CA 0.275 45.211 45.100 -0.273 0.000 1.011 65 G HN 2.740 nan 8.290 nan 0.000 0.498 66 S N -2.235 112.807 115.700 -1.095 0.000 2.718 66 S HA 0.741 5.210 4.470 -0.001 0.000 0.271 66 S C 1.290 175.549 174.600 -0.569 0.000 0.999 66 S CA 0.696 58.498 58.200 -0.664 0.000 0.899 66 S CB 0.778 63.813 63.200 -0.275 0.000 1.148 66 S HN 3.305 nan 8.310 nan 0.000 0.463 67 G N 1.575 110.240 108.800 -0.225 0.000 2.574 67 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.301 67 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.301 67 G C 0.834 175.709 174.900 -0.042 0.000 1.166 67 G CA 1.584 46.620 45.100 -0.107 0.000 0.971 67 G HN 2.349 nan 8.290 nan 0.000 0.542 68 T N -1.666 112.853 114.554 -0.059 0.000 3.044 68 T HA 0.574 4.924 4.350 -0.001 0.000 0.260 68 T C 0.750 175.464 174.700 0.024 0.000 1.019 68 T CA 1.277 63.388 62.100 0.019 0.000 0.921 68 T CB 0.340 69.216 68.868 0.014 0.000 1.053 68 T HN 1.866 nan 8.240 nan 0.000 0.533 69 S N 0.376 116.010 115.700 -0.110 0.000 2.538 69 S HA 0.756 5.226 4.470 -0.001 0.000 0.288 69 S C -1.700 172.738 174.600 -0.270 0.000 1.108 69 S CA -0.734 57.428 58.200 -0.064 0.000 0.971 69 S CB 1.527 64.703 63.200 -0.040 0.000 1.041 69 S HN 0.273 nan 8.310 nan 0.000 0.483 70 Y N 1.041 121.396 120.300 0.091 0.000 2.545 70 Y HA 0.702 5.252 4.550 -0.001 0.000 0.348 70 Y C 0.180 176.255 175.900 0.292 0.000 1.002 70 Y CA -0.541 57.661 58.100 0.170 0.000 1.039 70 Y CB 2.642 41.203 38.460 0.167 0.000 1.271 70 Y HN 0.966 nan 8.280 nan 0.000 0.467 71 S N 2.311 118.283 115.700 0.454 0.000 2.541 71 S HA 0.763 5.233 4.470 -0.001 0.000 0.280 71 S C -1.727 172.930 174.600 0.096 0.000 1.112 71 S CA -0.835 57.535 58.200 0.283 0.000 0.925 71 S CB 1.683 64.941 63.200 0.096 0.000 1.067 71 S HN 0.782 nan 8.310 nan 0.000 0.479 72 L N 2.067 123.065 121.223 -0.376 0.000 2.329 72 L HA 0.854 5.193 4.340 -0.001 0.000 0.279 72 L C -1.191 175.412 176.870 -0.445 0.000 1.014 72 L CA 0.013 54.408 54.840 -0.741 0.000 0.814 72 L CB 2.013 43.025 42.059 -1.745 0.000 1.257 72 L HN 0.894 nan 8.230 nan 0.000 0.424 73 T N 5.747 120.103 114.554 -0.331 0.000 2.916 73 T HA 0.553 4.902 4.350 -0.001 0.000 0.298 73 T C -0.584 173.895 174.700 -0.369 0.000 1.031 73 T CA -0.265 61.663 62.100 -0.287 0.000 0.993 73 T CB 1.434 70.196 68.868 -0.176 0.000 1.045 73 T HN 0.452 nan 8.240 nan 0.000 0.454 74 I N 2.911 123.217 120.570 -0.440 0.000 2.354 74 I HA 0.408 4.578 4.170 -0.001 0.000 0.286 74 I C -0.043 175.890 176.117 -0.307 0.000 1.007 74 I CA -0.881 60.087 61.300 -0.553 0.000 1.167 74 I CB 1.144 38.721 38.000 -0.705 0.000 1.320 74 I HN 0.448 nan 8.210 nan 0.000 0.458 75 N N 4.797 123.362 118.700 -0.225 0.000 2.420 75 N HA 0.200 4.939 4.740 -0.001 0.000 0.249 75 N C -0.610 174.836 175.510 -0.107 0.000 1.033 75 N CA 0.210 53.180 53.050 -0.134 0.000 0.944 75 N CB 0.456 38.889 38.487 -0.090 0.000 1.113 75 N HN 0.640 nan 8.380 nan 0.000 0.502 76 T N 2.963 117.461 114.554 -0.093 0.000 2.553 76 T HA -0.231 4.118 4.350 -0.001 0.000 0.502 76 T C 0.087 174.736 174.700 -0.085 0.000 0.809 76 T CA 0.301 62.359 62.100 -0.070 0.000 2.657 76 T CB -1.067 67.778 68.868 -0.038 0.000 1.692 76 T HN 0.610 nan 8.240 nan 0.000 0.515 77 M N 3.004 122.540 119.600 -0.107 0.000 2.245 77 M HA 0.183 4.662 4.480 -0.001 0.000 0.344 77 M C 0.273 176.554 176.300 -0.031 0.000 1.170 77 M CA 0.573 55.811 55.300 -0.104 0.000 1.135 77 M CB 0.472 32.999 32.600 -0.121 0.000 1.574 77 M HN 0.457 nan 8.290 nan 0.000 0.452 78 E N 2.773 122.985 120.200 0.019 0.000 2.263 78 E HA 0.432 4.782 4.350 -0.001 0.000 0.264 78 E C 0.403 177.031 176.600 0.047 0.000 0.923 78 E CA -0.260 56.164 56.400 0.040 0.000 0.802 78 E CB 1.580 31.323 29.700 0.073 0.000 1.228 78 E HN 0.798 nan 8.360 nan 0.000 0.417 79 A N 1.568 124.403 122.820 0.024 0.000 1.940 79 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 79 A C 1.663 179.264 177.584 0.028 0.000 1.176 79 A CA 2.034 54.077 52.037 0.010 0.000 0.631 79 A CB -0.677 18.311 19.000 -0.020 0.000 0.814 79 A HN 0.715 nan 8.150 nan 0.000 0.446 80 E N -0.245 119.985 120.200 0.049 0.000 2.463 80 E HA -0.190 4.160 4.350 -0.001 0.000 0.201 80 E C 0.095 176.751 176.600 0.093 0.000 1.045 80 E CA 1.075 57.509 56.400 0.056 0.000 0.872 80 E CB -0.357 29.383 29.700 0.067 0.000 0.797 80 E HN 0.522 nan 8.360 nan 0.000 0.538 81 D N 1.534 122.021 120.400 0.146 0.000 2.355 81 D HA 0.058 4.697 4.640 -0.001 0.000 0.218 81 D C 0.408 176.831 176.300 0.206 0.000 1.004 81 D CA 0.600 54.752 54.000 0.252 0.000 0.880 81 D CB 0.055 41.043 40.800 0.313 0.000 0.911 81 D HN 0.296 nan 8.370 nan 0.000 0.528 82 A N 0.861 123.739 122.820 0.097 0.000 2.553 82 A HA 0.415 4.734 4.320 -0.001 0.000 0.258 82 A C 0.441 178.042 177.584 0.029 0.000 1.069 82 A CA 0.572 52.649 52.037 0.067 0.000 0.767 82 A CB -0.181 18.824 19.000 0.008 0.000 0.997 82 A HN 0.216 nan 8.150 nan 0.000 0.512 83 A N 2.552 125.416 122.820 0.074 0.000 2.566 83 A HA 0.737 5.057 4.320 -0.001 0.000 0.290 83 A C -0.200 177.377 177.584 -0.012 0.000 1.071 83 A CA -0.421 51.560 52.037 -0.093 0.000 0.658 83 A CB 0.377 19.095 19.000 -0.470 0.000 1.285 83 A HN 0.893 nan 8.150 nan 0.000 0.427 84 T N 1.379 115.859 114.554 -0.123 0.000 2.771 84 T HA 0.556 4.905 4.350 -0.001 0.000 0.291 84 T C -1.194 173.351 174.700 -0.259 0.000 0.954 84 T CA 0.521 62.536 62.100 -0.143 0.000 1.045 84 T CB -0.059 68.672 68.868 -0.229 0.000 0.917 84 T HN 0.325 nan 8.240 nan 0.000 0.484 85 Y N 1.905 122.065 120.300 -0.234 0.000 2.331 85 Y HA 0.457 5.006 4.550 -0.001 0.000 0.338 85 Y C -0.257 175.593 175.900 -0.083 0.000 0.992 85 Y CA -1.275 56.787 58.100 -0.065 0.000 1.121 85 Y CB 0.849 39.360 38.460 0.085 0.000 1.184 85 Y HN 0.592 nan 8.280 nan 0.000 0.469 86 Y N 2.015 122.587 120.300 0.454 0.000 2.361 86 Y HA 0.510 5.059 4.550 -0.001 0.000 0.332 86 Y C 0.375 176.552 175.900 0.461 0.000 1.101 86 Y CA -1.096 57.256 58.100 0.421 0.000 1.137 86 Y CB 1.154 39.810 38.460 0.328 0.000 1.207 86 Y HN 0.702 nan 8.280 nan 0.000 0.463 87 c N 2.348 121.127 118.600 0.299 0.000 2.365 87 c HA 0.783 5.353 4.570 -0.001 0.000 0.349 87 c C -0.676 173.402 174.090 -0.021 0.000 1.191 87 c CA -0.643 55.517 56.329 -0.282 0.000 2.114 87 c CB 1.340 43.300 42.510 -0.916 0.000 2.367 87 c HN 0.852 nan 8.230 nan 0.000 0.530 88 Q N 2.046 121.742 119.800 -0.173 0.000 2.281 88 Q HA 0.410 4.749 4.340 -0.001 0.000 0.263 88 Q C -1.555 174.250 176.000 -0.325 0.000 0.989 88 Q CA 0.038 55.709 55.803 -0.221 0.000 0.852 88 Q CB 2.276 30.910 28.738 -0.174 0.000 1.337 88 Q HN 1.028 nan 8.270 nan 0.000 0.418 89 Q N 2.445 122.045 119.800 -0.333 0.000 2.235 89 Q HA 0.491 4.830 4.340 -0.001 0.000 0.256 89 Q C -0.895 175.027 176.000 -0.131 0.000 0.951 89 Q CA -0.403 55.241 55.803 -0.265 0.000 0.890 89 Q CB 1.413 30.024 28.738 -0.212 0.000 1.279 89 Q HN 0.678 nan 8.270 nan 0.000 0.444 90 W N 2.766 123.951 121.300 -0.192 0.000 1.398 90 W HA 0.272 4.931 4.660 -0.001 0.000 0.268 90 W C 0.011 176.514 176.519 -0.027 0.000 0.871 90 W CA -0.250 57.042 57.345 -0.088 0.000 2.015 90 W CB 0.487 29.936 29.460 -0.018 0.000 1.069 90 W HN 0.937 nan 8.180 nan 0.000 0.465 91 S N -0.826 114.989 115.700 0.192 0.000 2.496 91 S HA 0.143 4.612 4.470 -0.001 0.000 0.224 91 S C 0.730 175.425 174.600 0.159 0.000 0.996 91 S CA 0.474 58.760 58.200 0.143 0.000 0.927 91 S CB 0.245 63.498 63.200 0.088 0.000 0.774 91 S HN -0.052 nan 8.310 nan 0.000 0.524 92 S N -0.201 115.605 115.700 0.178 0.000 2.709 92 S HA 0.616 5.086 4.470 -0.001 0.000 0.302 92 S C -1.161 173.607 174.600 0.280 0.000 1.127 92 S CA -0.849 57.461 58.200 0.183 0.000 0.905 92 S CB 1.159 64.416 63.200 0.095 0.000 1.151 92 S HN 0.553 nan 8.310 nan 0.000 0.510 93 H N 1.178 120.335 119.070 0.145 0.000 2.538 93 H HA 0.579 5.134 4.556 -0.001 0.000 0.353 93 H C -2.431 172.916 175.328 0.031 0.000 1.109 93 H CA -1.458 54.677 56.048 0.146 0.000 1.192 93 H CB 1.026 30.937 29.762 0.247 0.000 1.555 93 H HN 0.431 nan 8.280 nan 0.000 0.518 94 P HA 0.058 nan 4.420 nan 0.000 0.273 94 P C -0.783 176.093 177.300 -0.708 0.000 1.250 94 P CA -0.682 61.865 63.100 -0.921 0.000 0.793 94 P CB 0.807 32.164 31.700 -0.572 0.000 1.011 95 Q N 0.493 119.575 119.800 -1.197 0.000 2.471 95 Q HA 0.378 4.717 4.340 -0.001 0.000 0.223 95 Q C -0.382 175.213 176.000 -0.675 0.000 1.045 95 Q CA 0.011 55.188 55.803 -1.043 0.000 0.956 95 Q CB -0.660 27.080 28.738 -1.663 0.000 1.249 95 Q HN 0.609 nan 8.270 nan 0.000 0.549 96 T N -1.969 112.242 114.554 -0.572 0.000 2.889 96 T HA 0.685 5.035 4.350 -0.001 0.000 0.315 96 T C -0.833 173.592 174.700 -0.458 0.000 1.291 96 T CA -0.710 61.145 62.100 -0.409 0.000 1.028 96 T CB 0.563 69.301 68.868 -0.217 0.000 1.235 96 T HN 0.369 nan 8.240 nan 0.000 0.491 97 F N 0.836 120.711 119.950 -0.124 0.000 2.458 97 F HA 0.685 5.211 4.527 -0.001 0.000 0.330 97 F C 1.447 177.244 175.800 -0.004 0.000 1.082 97 F CA -0.385 57.576 58.000 -0.066 0.000 0.995 97 F CB 1.396 40.319 39.000 -0.128 0.000 1.170 97 F HN 1.032 nan 8.300 nan 0.000 0.478 98 G N 0.610 109.564 108.800 0.258 0.000 2.593 98 G HA2 0.300 4.259 3.960 -0.001 0.000 0.279 98 G HA3 0.300 4.259 3.960 -0.001 0.000 0.279 98 G C 0.995 176.074 174.900 0.298 0.000 1.329 98 G CA -0.021 45.214 45.100 0.224 0.000 1.036 98 G HN 0.924 nan 8.290 nan 0.000 0.555 99 G N -1.992 106.952 108.800 0.240 0.000 2.833 99 G HA2 0.538 4.497 3.960 -0.001 0.000 0.210 99 G HA3 0.538 4.497 3.960 -0.001 0.000 0.210 99 G C 0.805 175.842 174.900 0.230 0.000 1.139 99 G CA 0.826 46.059 45.100 0.221 0.000 0.771 99 G HN 2.025 nan 8.290 nan 0.000 0.535 100 G N -1.309 107.578 108.800 0.145 0.000 2.697 100 G HA2 0.198 4.157 3.960 -0.001 0.000 0.686 100 G HA3 0.198 4.157 3.960 -0.001 0.000 0.686 100 G C -0.708 174.179 174.900 -0.022 0.000 1.179 100 G CA -0.394 44.614 45.100 -0.152 0.000 0.765 100 G HN 0.520 nan 8.290 nan 0.000 0.649 101 T N 1.519 116.069 114.554 -0.006 0.000 2.812 101 T HA 0.550 4.899 4.350 -0.001 0.000 0.282 101 T C 0.209 174.930 174.700 0.036 0.000 0.990 101 T CA -0.532 61.592 62.100 0.039 0.000 0.960 101 T CB 1.620 70.529 68.868 0.069 0.000 0.948 101 T HN 0.677 nan 8.240 nan 0.000 0.438 102 K N 3.863 124.278 120.400 0.025 0.000 2.299 102 K HA 0.394 4.713 4.320 -0.001 0.000 0.268 102 K C -0.520 176.116 176.600 0.060 0.000 1.075 102 K CA -0.790 55.521 56.287 0.040 0.000 0.936 102 K CB 0.241 32.753 32.500 0.021 0.000 1.228 102 K HN 0.294 nan 8.250 nan 0.000 0.454 103 L N 3.906 125.190 121.223 0.101 0.000 2.410 103 L HA 0.199 4.538 4.340 -0.001 0.000 0.273 103 L C -0.653 176.261 176.870 0.074 0.000 1.152 103 L CA 0.740 55.621 54.840 0.069 0.000 0.855 103 L CB 0.656 42.764 42.059 0.081 0.000 1.129 103 L HN 0.645 nan 8.230 nan 0.000 0.463 104 E N 4.504 124.743 120.200 0.065 0.000 2.222 104 E HA 0.456 4.805 4.350 -0.001 0.000 0.267 104 E C -1.066 175.587 176.600 0.089 0.000 0.884 104 E CA -0.662 55.795 56.400 0.095 0.000 0.764 104 E CB 1.806 31.584 29.700 0.129 0.000 1.169 104 E HN 0.491 nan 8.360 nan 0.000 0.413 105 I N 3.196 123.819 120.570 0.089 0.000 2.365 105 I HA 0.202 4.371 4.170 -0.001 0.000 0.291 105 I C -0.300 175.854 176.117 0.061 0.000 1.004 105 I CA -0.433 60.893 61.300 0.043 0.000 1.311 105 I CB 0.460 38.451 38.000 -0.015 0.000 1.401 105 I HN 0.255 nan 8.210 nan 0.000 0.491 106 L N 7.241 128.485 121.223 0.035 0.000 2.305 106 L HA 0.597 4.937 4.340 -0.001 0.000 0.281 106 L C 0.249 177.018 176.870 -0.168 0.000 1.085 106 L CA -0.343 54.524 54.840 0.044 0.000 0.813 106 L CB 0.582 42.693 42.059 0.087 0.000 1.157 106 L HN 0.750 nan 8.230 nan 0.000 0.436 107 R N 2.683 122.892 120.500 -0.486 0.000 2.817 107 R HA 0.851 5.190 4.340 -0.001 0.000 0.268 107 R C -0.774 175.380 176.300 -0.242 0.000 1.027 107 R CA -0.860 54.972 56.100 -0.448 0.000 0.928 107 R CB 1.103 31.073 30.300 -0.549 0.000 1.228 107 R HN 0.490 nan 8.270 nan 0.000 0.469 108 A N 0.939 123.707 122.820 -0.088 0.000 2.567 108 A HA 0.068 4.388 4.320 -0.001 0.000 0.236 108 A C -0.352 177.333 177.584 0.168 0.000 1.088 108 A CA 0.295 52.359 52.037 0.046 0.000 0.776 108 A CB -0.212 18.805 19.000 0.029 0.000 1.033 108 A HN 0.741 nan 8.150 nan 0.000 0.513 109 D N -0.203 120.326 120.400 0.214 0.000 2.368 109 D HA 0.455 5.095 4.640 -0.001 0.000 0.240 109 D C -0.014 176.442 176.300 0.260 0.000 1.169 109 D CA 1.418 55.593 54.000 0.292 0.000 0.906 109 D CB 1.019 41.945 40.800 0.211 0.000 1.187 109 D HN 0.788 nan 8.370 nan 0.000 0.435 110 A N 0.672 123.692 122.820 0.333 0.000 2.497 110 A HA 0.575 4.895 4.320 -0.001 0.000 0.280 110 A C -0.375 177.367 177.584 0.263 0.000 1.065 110 A CA -0.675 51.518 52.037 0.260 0.000 0.781 110 A CB 1.012 20.165 19.000 0.255 0.000 1.289 110 A HN 0.540 nan 8.150 nan 0.000 0.415 111 A N 4.512 127.443 122.820 0.185 0.000 2.407 111 A HA 0.708 5.028 4.320 -0.001 0.000 0.248 111 A C -1.991 175.643 177.584 0.083 0.000 1.082 111 A CA -1.052 51.058 52.037 0.122 0.000 0.785 111 A CB -0.301 18.763 19.000 0.107 0.000 1.020 111 A HN 0.594 nan 8.150 nan 0.000 0.489 112 P HA 0.226 nan 4.420 nan 0.000 0.274 112 P C -0.495 176.852 177.300 0.078 0.000 1.246 112 P CA 0.004 63.151 63.100 0.079 0.000 0.795 112 P CB 0.665 32.277 31.700 -0.146 0.000 1.006 113 T N 0.662 115.288 114.554 0.119 0.000 3.150 113 T HA 0.266 4.615 4.350 -0.001 0.000 0.383 113 T C -0.055 174.705 174.700 0.099 0.000 1.313 113 T CA -0.375 61.779 62.100 0.090 0.000 1.235 113 T CB -0.075 68.848 68.868 0.092 0.000 1.088 113 T HN 0.067 nan 8.240 nan 0.000 0.556 114 V N 3.069 123.014 119.914 0.052 0.000 2.555 114 V HA 0.420 4.540 4.120 -0.001 0.000 0.286 114 V C 0.403 176.509 176.094 0.021 0.000 1.044 114 V CA -0.248 62.072 62.300 0.034 0.000 1.026 114 V CB 1.017 32.819 31.823 -0.036 0.000 0.981 114 V HN 0.830 nan 8.190 nan 0.000 0.480 115 S N 5.379 121.103 115.700 0.040 0.000 2.614 115 S HA 0.629 5.098 4.470 -0.001 0.000 0.288 115 S C -0.591 173.824 174.600 -0.309 0.000 1.137 115 S CA -0.407 57.736 58.200 -0.095 0.000 0.992 115 S CB 1.733 65.029 63.200 0.161 0.000 1.026 115 S HN 0.684 nan 8.310 nan 0.000 0.486 116 I N 3.295 123.540 120.570 -0.541 0.000 2.404 116 I HA 0.646 4.816 4.170 -0.001 0.000 0.293 116 I C -1.851 173.776 176.117 -0.816 0.000 0.992 116 I CA -1.033 60.014 61.300 -0.421 0.000 1.149 116 I CB 0.653 38.590 38.000 -0.104 0.000 1.315 116 I HN 0.536 nan 8.210 nan 0.000 0.446 117 F N 7.325 127.179 119.950 -0.159 0.000 2.518 117 F HA 0.560 5.086 4.527 -0.001 0.000 0.323 117 F C -2.302 173.249 175.800 -0.415 0.000 1.129 117 F CA -2.504 55.335 58.000 -0.267 0.000 0.920 117 F CB 1.115 39.968 39.000 -0.245 0.000 1.160 117 F HN 0.277 nan 8.300 nan 0.000 0.440 118 P HA 0.185 nan 4.420 nan 0.000 0.272 118 P C -2.510 174.553 177.300 -0.395 0.000 1.230 118 P CA -1.074 61.515 63.100 -0.851 0.000 0.788 118 P CB -0.009 31.081 31.700 -1.016 0.000 0.949 119 P HA -0.041 nan 4.420 nan 0.000 0.264 119 P C -0.237 176.935 177.300 -0.213 0.000 1.173 119 P CA 0.628 63.515 63.100 -0.355 0.000 0.761 119 P CB 0.035 31.397 31.700 -0.563 0.000 0.794 120 S N 0.409 116.018 115.700 -0.153 0.000 2.616 120 S HA 0.219 4.688 4.470 -0.001 0.000 0.277 120 S C 1.340 175.899 174.600 -0.068 0.000 1.234 120 S CA -0.191 57.953 58.200 -0.093 0.000 1.028 120 S CB 0.944 64.099 63.200 -0.076 0.000 0.988 120 S HN 0.467 nan 8.310 nan 0.000 0.522 121 S N 1.083 116.761 115.700 -0.037 0.000 2.382 121 S HA -0.202 4.267 4.470 -0.001 0.000 0.228 121 S C 1.456 176.045 174.600 -0.020 0.000 1.027 121 S CA 1.201 59.392 58.200 -0.015 0.000 0.991 121 S CB -0.725 62.475 63.200 -0.001 0.000 0.823 121 S HN 0.811 nan 8.310 nan 0.000 0.469 122 E N 1.154 121.338 120.200 -0.027 0.000 2.070 122 E HA -0.228 4.121 4.350 -0.001 0.000 0.197 122 E C 2.321 178.900 176.600 -0.034 0.000 1.004 122 E CA 1.532 57.916 56.400 -0.028 0.000 0.805 122 E CB -0.192 29.490 29.700 -0.031 0.000 0.744 122 E HN 0.670 nan 8.360 nan 0.000 0.451 123 Q N -0.073 119.696 119.800 -0.052 0.000 2.311 123 Q HA -0.096 4.244 4.340 -0.001 0.000 0.203 123 Q C 2.025 177.992 176.000 -0.056 0.000 0.954 123 Q CA 0.396 56.162 55.803 -0.062 0.000 0.885 123 Q CB 0.190 28.874 28.738 -0.090 0.000 0.963 123 Q HN 0.303 nan 8.270 nan 0.000 0.471 124 L N -0.228 120.968 121.223 -0.045 0.000 2.023 124 L HA -0.063 4.276 4.340 -0.001 0.000 0.205 124 L C 1.313 178.183 176.870 0.001 0.000 1.073 124 L CA 1.003 55.833 54.840 -0.018 0.000 0.745 124 L CB -0.052 42.013 42.059 0.010 0.000 0.900 124 L HN 0.002 nan 8.230 nan 0.000 0.435 125 T N -0.882 113.672 114.554 -0.001 0.000 4.320 125 T HA 0.074 4.423 4.350 -0.001 0.000 0.221 125 T C 0.890 175.587 174.700 -0.006 0.000 0.896 125 T CA 0.309 62.410 62.100 0.002 0.000 0.928 125 T CB 0.045 68.914 68.868 0.002 0.000 1.369 125 T HN 0.164 nan 8.240 nan 0.000 0.836 126 S N -0.571 115.124 115.700 -0.008 0.000 2.227 126 S HA 0.395 4.864 4.470 -0.001 0.000 0.267 126 S C 1.526 176.120 174.600 -0.010 0.000 0.987 126 S CA 0.270 58.463 58.200 -0.011 0.000 1.448 126 S CB 0.494 63.683 63.200 -0.019 0.000 1.118 126 S HN 0.683 nan 8.310 nan 0.000 0.555 127 G N 0.613 109.408 108.800 -0.008 0.000 3.006 127 G HA2 0.082 4.041 3.960 -0.001 0.000 0.195 127 G HA3 0.082 4.041 3.960 -0.001 0.000 0.195 127 G C 0.323 175.219 174.900 -0.007 0.000 1.034 127 G CA 0.161 45.260 45.100 -0.003 0.000 0.807 127 G HN 0.837 nan 8.290 nan 0.000 0.469 128 G N -0.446 108.336 108.800 -0.030 0.000 2.820 128 G HA2 0.818 4.777 3.960 -0.001 0.000 0.291 128 G HA3 0.818 4.777 3.960 -0.001 0.000 0.291 128 G C -0.483 174.359 174.900 -0.096 0.000 1.323 128 G CA -0.069 45.001 45.100 -0.050 0.000 1.055 128 G HN 1.602 nan 8.290 nan 0.000 0.520 129 A N -0.109 122.622 122.820 -0.149 0.000 2.684 129 A HA 0.631 4.951 4.320 -0.001 0.000 0.289 129 A C -0.411 176.984 177.584 -0.315 0.000 1.139 129 A CA -0.367 51.489 52.037 -0.301 0.000 0.793 129 A CB 0.853 19.574 19.000 -0.465 0.000 1.334 129 A HN 0.640 nan 8.150 nan 0.000 0.408 130 S N 1.221 116.756 115.700 -0.275 0.000 2.438 130 S HA 0.475 4.945 4.470 -0.001 0.000 0.293 130 S C 0.130 174.571 174.600 -0.266 0.000 1.141 130 S CA -0.411 57.642 58.200 -0.244 0.000 1.080 130 S CB 1.001 64.097 63.200 -0.174 0.000 0.978 130 S HN 0.797 nan 8.310 nan 0.000 0.479 131 V N 4.045 123.793 119.914 -0.277 0.000 2.318 131 V HA 0.374 4.493 4.120 -0.001 0.000 0.271 131 V C 0.194 176.260 176.094 -0.048 0.000 1.030 131 V CA -0.769 61.430 62.300 -0.168 0.000 0.844 131 V CB 0.492 32.232 31.823 -0.137 0.000 1.015 131 V HN 0.561 nan 8.190 nan 0.000 0.460 132 V N 3.636 123.556 119.914 0.010 0.000 2.743 132 V HA 0.417 4.537 4.120 -0.001 0.000 0.301 132 V C 0.120 176.291 176.094 0.128 0.000 1.057 132 V CA -0.271 62.026 62.300 -0.005 0.000 1.006 132 V CB 1.799 33.484 31.823 -0.231 0.000 1.024 132 V HN 1.007 nan 8.190 nan 0.000 0.473 133 c N 5.265 123.909 118.600 0.072 0.000 2.432 133 c HA 0.635 5.204 4.570 -0.001 0.000 0.334 133 c C -0.838 173.237 174.090 -0.024 0.000 1.155 133 c CA -0.872 55.470 56.329 0.023 0.000 1.335 133 c CB -0.046 42.501 42.510 0.062 0.000 1.964 133 c HN 0.647 nan 8.230 nan 0.000 0.444 134 F N 6.124 126.219 119.950 0.241 0.000 2.408 134 F HA 0.628 5.154 4.527 -0.001 0.000 0.344 134 F C 0.342 176.212 175.800 0.116 0.000 1.112 134 F CA -1.025 57.078 58.000 0.171 0.000 1.096 134 F CB 0.873 39.999 39.000 0.210 0.000 1.129 134 F HN 0.310 nan 8.300 nan 0.000 0.486 135 L N 3.250 124.662 121.223 0.316 0.000 2.345 135 L HA 0.528 4.867 4.340 -0.001 0.000 0.274 135 L C -1.060 176.027 176.870 0.362 0.000 0.999 135 L CA -0.600 54.391 54.840 0.252 0.000 0.849 135 L CB 1.098 43.235 42.059 0.130 0.000 1.220 135 L HN 0.567 nan 8.230 nan 0.000 0.422 136 N N 3.457 122.323 118.700 0.277 0.000 2.372 136 N HA 0.382 5.121 4.740 -0.001 0.000 0.291 136 N C -0.570 175.034 175.510 0.157 0.000 1.024 136 N CA -0.726 52.431 53.050 0.180 0.000 0.873 136 N CB 1.114 39.660 38.487 0.098 0.000 1.206 136 N HN 0.590 nan 8.380 nan 0.000 0.486 137 N N 1.525 120.236 118.700 0.019 0.000 2.791 137 N HA -0.160 4.580 4.740 -0.001 0.000 0.250 137 N C -1.523 174.047 175.510 0.101 0.000 1.082 137 N CA 0.443 53.493 53.050 0.001 0.000 0.680 137 N CB -1.055 37.453 38.487 0.034 0.000 0.918 137 N HN 0.391 nan 8.380 nan 0.000 0.555 138 F N -0.707 119.309 119.950 0.111 0.000 2.561 138 F HA 0.800 5.327 4.527 -0.001 0.000 0.321 138 F C -0.690 175.278 175.800 0.280 0.000 1.065 138 F CA -1.259 56.779 58.000 0.063 0.000 0.934 138 F CB 1.172 40.025 39.000 -0.244 0.000 1.215 138 F HN 0.042 nan 8.300 nan 0.000 0.471 139 Y N 3.250 123.803 120.300 0.422 0.000 2.401 139 Y HA 0.578 5.128 4.550 -0.001 0.000 0.330 139 Y C -2.972 173.190 175.900 0.436 0.000 1.071 139 Y CA -2.218 56.122 58.100 0.400 0.000 1.049 139 Y CB 2.527 41.145 38.460 0.263 0.000 1.239 139 Y HN 0.526 nan 8.280 nan 0.000 0.437 140 P HA 0.259 nan 4.420 nan 0.000 0.297 140 P C -0.564 176.637 177.300 -0.166 0.000 1.307 140 P CA -0.455 62.146 63.100 -0.830 0.000 0.773 140 P CB 1.083 32.333 31.700 -0.750 0.000 1.265 141 K N -1.174 118.915 120.400 -0.517 0.000 2.504 141 K HA 0.023 4.343 4.320 -0.001 0.000 0.195 141 K C -0.251 176.351 176.600 0.003 0.000 1.036 141 K CA 0.823 56.800 56.287 -0.517 0.000 0.984 141 K CB -0.537 31.187 32.500 -1.293 0.000 0.788 141 K HN 0.253 nan 8.250 nan 0.000 0.488 142 D N 1.659 122.052 120.400 -0.012 0.000 2.274 142 D HA 0.238 4.878 4.640 -0.001 0.000 0.239 142 D C -0.338 176.014 176.300 0.088 0.000 1.104 142 D CA -0.301 53.705 54.000 0.010 0.000 0.840 142 D CB 1.515 42.270 40.800 -0.074 0.000 1.100 142 D HN 0.023 nan 8.370 nan 0.000 0.477 143 I N 1.677 122.302 120.570 0.092 0.000 2.841 143 I HA 0.212 4.381 4.170 -0.001 0.000 0.298 143 I C -1.569 174.575 176.117 0.044 0.000 1.304 143 I CA -0.555 60.747 61.300 0.004 0.000 1.019 143 I CB 2.503 40.288 38.000 -0.359 0.000 1.282 143 I HN 0.200 nan 8.210 nan 0.000 0.432 144 N N 4.660 123.360 118.700 -0.000 0.000 2.407 144 N HA 0.404 5.143 4.740 -0.001 0.000 0.277 144 N C -1.037 174.455 175.510 -0.030 0.000 0.995 144 N CA -0.151 52.909 53.050 0.017 0.000 0.903 144 N CB 2.696 41.193 38.487 0.016 0.000 1.218 144 N HN 0.357 nan 8.380 nan 0.000 0.487 145 V N 2.444 122.348 119.914 -0.017 0.000 2.483 145 V HA 0.539 4.658 4.120 -0.001 0.000 0.295 145 V C -0.536 175.521 176.094 -0.061 0.000 1.035 145 V CA -0.412 61.836 62.300 -0.086 0.000 0.896 145 V CB 1.284 33.054 31.823 -0.089 0.000 0.986 145 V HN 0.554 nan 8.190 nan 0.000 0.447 146 K N 5.122 125.427 120.400 -0.157 0.000 2.468 146 K HA 0.464 4.784 4.320 -0.001 0.000 0.252 146 K C -2.053 174.451 176.600 -0.161 0.000 0.932 146 K CA -0.641 55.606 56.287 -0.068 0.000 0.794 146 K CB 1.744 34.220 32.500 -0.039 0.000 1.241 146 K HN 0.731 nan 8.250 nan 0.000 0.428 147 W N 3.147 124.448 121.300 0.002 0.000 2.429 147 W HA 0.421 5.081 4.660 -0.001 0.000 0.314 147 W C -0.342 176.172 176.519 -0.008 0.000 1.062 147 W CA -0.517 56.834 57.345 0.009 0.000 1.211 147 W CB 1.560 31.034 29.460 0.024 0.000 1.305 147 W HN 0.214 nan 8.180 nan 0.000 0.476 148 K N 4.510 125.037 120.400 0.211 0.000 2.559 148 K HA 0.350 4.670 4.320 -0.001 0.000 0.249 148 K C -0.835 175.784 176.600 0.032 0.000 0.958 148 K CA -0.730 55.606 56.287 0.082 0.000 0.901 148 K CB 1.132 33.633 32.500 0.001 0.000 1.124 148 K HN 0.221 nan 8.250 nan 0.000 0.437 149 I N 3.599 124.137 120.570 -0.052 0.000 2.322 149 I HA 0.059 4.229 4.170 -0.001 0.000 0.292 149 I C -0.014 175.944 176.117 -0.265 0.000 1.060 149 I CA -0.084 61.039 61.300 -0.294 0.000 1.309 149 I CB 0.371 38.140 38.000 -0.385 0.000 1.415 149 I HN 0.725 nan 8.210 nan 0.000 0.492 150 D N 6.072 126.295 120.400 -0.295 0.000 2.697 150 D HA -0.200 4.440 4.640 -0.001 0.000 0.235 150 D C 1.391 177.631 176.300 -0.101 0.000 1.167 150 D CA 1.351 55.249 54.000 -0.170 0.000 0.656 150 D CB -0.784 39.960 40.800 -0.093 0.000 1.025 150 D HN 1.095 nan 8.370 nan 0.000 0.419 151 G N -0.788 107.957 108.800 -0.092 0.000 2.507 151 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.240 151 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.240 151 G C 0.587 175.462 174.900 -0.042 0.000 1.119 151 G CA 0.689 45.754 45.100 -0.057 0.000 0.664 151 G HN 0.747 nan 8.290 nan 0.000 0.516 152 S N 1.108 116.780 115.700 -0.046 0.000 2.549 152 S HA 0.422 4.892 4.470 -0.001 0.000 0.283 152 S C 0.384 174.974 174.600 -0.017 0.000 1.320 152 S CA 0.437 58.619 58.200 -0.031 0.000 1.058 152 S CB 1.026 64.205 63.200 -0.035 0.000 0.882 152 S HN 0.635 nan 8.310 nan 0.000 0.498 153 E N 2.057 122.258 120.200 0.003 0.000 2.338 153 E HA 0.332 4.682 4.350 -0.001 0.000 0.272 153 E C -0.276 176.347 176.600 0.038 0.000 1.029 153 E CA -0.469 55.949 56.400 0.030 0.000 0.872 153 E CB 0.574 30.290 29.700 0.028 0.000 1.015 153 E HN 0.374 nan 8.360 nan 0.000 0.417 154 R N 2.569 123.117 120.500 0.080 0.000 2.621 154 R HA 0.270 4.609 4.340 -0.001 0.000 0.292 154 R C -0.554 175.796 176.300 0.082 0.000 0.969 154 R CA -0.124 56.014 56.100 0.063 0.000 0.887 154 R CB 1.200 31.531 30.300 0.052 0.000 1.180 154 R HN 0.745 nan 8.270 nan 0.000 0.450 155 Q N 1.231 121.057 119.800 0.042 0.000 2.171 155 Q HA 0.266 4.605 4.340 -0.001 0.000 0.250 155 Q C -0.613 175.394 176.000 0.012 0.000 0.791 155 Q CA -0.248 55.581 55.803 0.044 0.000 0.950 155 Q CB 0.723 29.490 28.738 0.049 0.000 1.151 155 Q HN 0.588 nan 8.270 nan 0.000 0.480 156 N N 0.936 119.634 118.700 -0.004 0.000 2.483 156 N HA 0.299 5.038 4.740 -0.001 0.000 0.264 156 N C 0.464 175.947 175.510 -0.045 0.000 1.197 156 N CA 0.932 53.973 53.050 -0.016 0.000 0.927 156 N CB 0.632 39.111 38.487 -0.012 0.000 1.065 156 N HN 0.267 nan 8.380 nan 0.000 0.461 157 G N 0.168 108.943 108.800 -0.043 0.000 2.323 157 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.292 157 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.292 157 G C -0.423 174.407 174.900 -0.116 0.000 1.040 157 G CA 0.094 45.154 45.100 -0.068 0.000 0.942 157 G HN 0.441 nan 8.290 nan 0.000 0.506 158 V N 0.463 120.321 119.914 -0.092 0.000 2.581 158 V HA 0.784 4.904 4.120 -0.001 0.000 0.303 158 V C 0.453 176.520 176.094 -0.045 0.000 1.041 158 V CA -0.719 61.508 62.300 -0.122 0.000 0.907 158 V CB 2.021 33.793 31.823 -0.084 0.000 0.994 158 V HN 0.347 nan 8.190 nan 0.000 0.442 159 L N 4.740 125.933 121.223 -0.050 0.000 2.482 159 L HA 0.544 4.884 4.340 -0.001 0.000 0.269 159 L C -0.776 176.072 176.870 -0.036 0.000 0.967 159 L CA -0.496 54.332 54.840 -0.020 0.000 0.851 159 L CB 2.112 44.155 42.059 -0.026 0.000 1.242 159 L HN 0.573 nan 8.230 nan 0.000 0.404 160 N N 1.217 119.871 118.700 -0.077 0.000 2.477 160 N HA 0.641 5.380 4.740 -0.001 0.000 0.284 160 N C -0.875 174.413 175.510 -0.369 0.000 1.182 160 N CA -0.564 52.304 53.050 -0.303 0.000 0.949 160 N CB 2.116 40.266 38.487 -0.561 0.000 1.204 160 N HN 0.387 nan 8.380 nan 0.000 0.526 161 S N -0.361 114.997 115.700 -0.570 0.000 2.562 161 S HA 0.469 4.938 4.470 -0.001 0.000 0.274 161 S C -1.871 172.589 174.600 -0.234 0.000 1.160 161 S CA -0.738 57.338 58.200 -0.207 0.000 0.933 161 S CB 0.444 63.640 63.200 -0.006 0.000 1.100 161 S HN 0.405 nan 8.310 nan 0.000 0.468 162 W N 2.881 124.260 121.300 0.131 0.000 2.627 162 W HA 0.394 5.054 4.660 -0.001 0.000 0.339 162 W C 0.715 177.299 176.519 0.107 0.000 1.058 162 W CA -0.916 56.521 57.345 0.154 0.000 1.223 162 W CB 1.530 31.102 29.460 0.186 0.000 1.389 162 W HN 0.732 nan 8.180 nan 0.000 0.541 163 T N -1.371 113.355 114.554 0.286 0.000 2.849 163 T HA 0.080 4.430 4.350 -0.001 0.000 0.284 163 T C 0.134 174.935 174.700 0.168 0.000 1.004 163 T CA -0.498 61.697 62.100 0.157 0.000 1.021 163 T CB 1.619 70.508 68.868 0.034 0.000 1.013 163 T HN 0.230 nan 8.240 nan 0.000 0.527 164 D N 0.169 120.610 120.400 0.067 0.000 2.363 164 D HA 0.032 4.671 4.640 -0.001 0.000 0.240 164 D C 0.235 176.413 176.300 -0.204 0.000 1.236 164 D CA -0.072 53.931 54.000 0.004 0.000 0.927 164 D CB 0.655 41.450 40.800 -0.009 0.000 1.150 164 D HN 0.651 nan 8.370 nan 0.000 0.458 165 Q N 1.376 120.967 119.800 -0.348 0.000 2.289 165 Q HA -0.037 4.303 4.340 -0.001 0.000 0.273 165 Q C -0.056 175.733 176.000 -0.351 0.000 1.029 165 Q CA -0.196 55.199 55.803 -0.679 0.000 0.896 165 Q CB 0.653 29.078 28.738 -0.521 0.000 1.182 165 Q HN 0.388 nan 8.270 nan 0.000 0.385 166 D N 1.574 121.772 120.400 -0.337 0.000 2.390 166 D HA -0.047 4.592 4.640 -0.001 0.000 0.236 166 D C -0.399 175.818 176.300 -0.137 0.000 1.189 166 D CA 0.349 54.234 54.000 -0.190 0.000 0.887 166 D CB 0.841 41.543 40.800 -0.163 0.000 1.198 166 D HN 0.580 nan 8.370 nan 0.000 0.444 167 S N 1.743 117.387 115.700 -0.093 0.000 2.601 167 S HA 0.180 4.650 4.470 -0.001 0.000 0.244 167 S C 0.776 175.351 174.600 -0.042 0.000 1.001 167 S CA -0.495 57.667 58.200 -0.063 0.000 0.984 167 S CB 0.692 63.859 63.200 -0.055 0.000 0.842 167 S HN 0.400 nan 8.310 nan 0.000 0.474 168 K N 1.186 121.557 120.400 -0.048 0.000 2.556 168 K HA 0.119 4.438 4.320 -0.001 0.000 0.201 168 K C 0.553 177.130 176.600 -0.038 0.000 1.423 168 K CA 0.771 57.039 56.287 -0.032 0.000 1.010 168 K CB 0.504 32.989 32.500 -0.025 0.000 1.409 168 K HN 0.263 nan 8.250 nan 0.000 0.538 169 D N -1.178 119.190 120.400 -0.053 0.000 2.500 169 D HA 0.065 4.704 4.640 -0.001 0.000 0.217 169 D C -0.380 175.872 176.300 -0.079 0.000 1.159 169 D CA 0.293 54.260 54.000 -0.055 0.000 0.828 169 D CB 0.372 41.147 40.800 -0.041 0.000 1.039 169 D HN -0.063 nan 8.370 nan 0.000 0.512 170 S N -0.655 114.985 115.700 -0.101 0.000 3.419 170 S HA -0.233 4.236 4.470 -0.001 0.000 0.350 170 S C 0.702 175.244 174.600 -0.097 0.000 1.128 170 S CA 1.133 59.256 58.200 -0.128 0.000 0.999 170 S CB -3.091 60.027 63.200 -0.136 0.000 0.923 170 S HN 0.856 nan 8.310 nan 0.000 0.522 171 T N -1.621 112.878 114.554 -0.091 0.000 2.881 171 T HA 0.698 5.047 4.350 -0.001 0.000 0.278 171 T C -0.198 174.380 174.700 -0.204 0.000 0.982 171 T CA -0.619 61.484 62.100 0.004 0.000 0.989 171 T CB 0.819 69.689 68.868 0.002 0.000 1.058 171 T HN 0.188 nan 8.240 nan 0.000 0.529 172 Y N -0.438 119.696 120.300 -0.277 0.000 2.567 172 Y HA 0.667 5.217 4.550 -0.000 0.000 0.333 172 Y C 0.538 175.959 175.900 -0.797 0.000 1.106 172 Y CA -0.784 57.023 58.100 -0.488 0.000 1.157 172 Y CB 2.438 40.573 38.460 -0.541 0.000 1.277 172 Y HN 0.849 nan 8.280 nan 0.000 0.490 173 S N 2.215 117.737 115.700 -0.297 0.000 2.556 173 S HA 0.692 5.162 4.470 -0.001 0.000 0.271 173 S C -1.311 173.370 174.600 0.134 0.000 1.135 173 S CA -0.919 57.206 58.200 -0.125 0.000 0.858 173 S CB 2.170 65.334 63.200 -0.059 0.000 1.114 173 S HN 0.637 nan 8.310 nan 0.000 0.468 174 M N 2.208 121.964 119.600 0.260 0.000 2.575 174 M HA 0.633 5.112 4.480 -0.001 0.000 0.284 174 M C -1.776 174.589 176.300 0.109 0.000 1.253 174 M CA -0.425 54.948 55.300 0.122 0.000 0.861 174 M CB 2.218 34.889 32.600 0.119 0.000 1.733 174 M HN 0.830 nan 8.290 nan 0.000 0.462 175 S N 1.367 117.057 115.700 -0.016 0.000 2.575 175 S HA 0.614 5.084 4.470 -0.001 0.000 0.278 175 S C -1.340 173.258 174.600 -0.004 0.000 1.139 175 S CA -0.602 57.669 58.200 0.117 0.000 0.954 175 S CB 1.928 65.291 63.200 0.271 0.000 1.054 175 S HN 0.655 nan 8.310 nan 0.000 0.483 176 S N 1.900 117.653 115.700 0.090 0.000 2.454 176 S HA 0.742 5.212 4.470 -0.001 0.000 0.306 176 S C -0.871 173.876 174.600 0.245 0.000 1.100 176 S CA -0.347 57.963 58.200 0.183 0.000 1.087 176 S CB 1.028 64.445 63.200 0.361 0.000 1.019 176 S HN 0.814 nan 8.310 nan 0.000 0.480 177 T N 5.156 119.753 114.554 0.073 0.000 2.864 177 T HA 0.354 4.703 4.350 -0.001 0.000 0.299 177 T C -0.912 173.607 174.700 -0.302 0.000 1.011 177 T CA -0.411 61.638 62.100 -0.085 0.000 0.975 177 T CB 0.835 69.658 68.868 -0.074 0.000 0.962 177 T HN 0.493 nan 8.240 nan 0.000 0.448 178 L N 4.269 125.121 121.223 -0.619 0.000 2.276 178 L HA 0.607 4.947 4.340 -0.001 0.000 0.286 178 L C -0.236 176.389 176.870 -0.408 0.000 1.061 178 L CA 0.357 54.767 54.840 -0.717 0.000 0.807 178 L CB 0.752 42.042 42.059 -1.281 0.000 1.177 178 L HN 0.537 nan 8.230 nan 0.000 0.429 179 T N 6.737 121.128 114.554 -0.272 0.000 2.779 179 T HA 0.684 5.034 4.350 -0.001 0.000 0.280 179 T C -0.337 174.287 174.700 -0.127 0.000 0.987 179 T CA -0.386 61.604 62.100 -0.184 0.000 0.966 179 T CB 0.878 69.665 68.868 -0.135 0.000 0.933 179 T HN 0.489 nan 8.240 nan 0.000 0.442 180 L N 1.911 123.071 121.223 -0.105 0.000 2.359 180 L HA 0.606 4.946 4.340 -0.001 0.000 0.256 180 L C 0.666 177.530 176.870 -0.010 0.000 1.026 180 L CA -1.370 53.452 54.840 -0.029 0.000 0.828 180 L CB 2.288 44.372 42.059 0.043 0.000 1.406 180 L HN 0.628 nan 8.230 nan 0.000 0.413 181 T N -2.687 111.887 114.554 0.033 0.000 2.813 181 T HA 0.114 4.463 4.350 -0.001 0.000 0.297 181 T C 0.842 175.596 174.700 0.089 0.000 1.036 181 T CA -0.592 61.534 62.100 0.042 0.000 1.044 181 T CB 1.509 70.404 68.868 0.045 0.000 0.993 181 T HN 0.626 nan 8.240 nan 0.000 0.535 182 K N 0.585 121.032 120.400 0.078 0.000 2.026 182 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 182 K C 1.753 178.450 176.600 0.161 0.000 1.048 182 K CA 1.924 58.287 56.287 0.128 0.000 0.929 182 K CB -0.300 32.250 32.500 0.083 0.000 0.713 182 K HN 0.661 nan 8.250 nan 0.000 0.439 183 D N 0.388 120.851 120.400 0.106 0.000 2.106 183 D HA -0.234 4.405 4.640 -0.001 0.000 0.191 183 D C 1.879 178.252 176.300 0.122 0.000 0.997 183 D CA 1.446 55.499 54.000 0.090 0.000 0.834 183 D CB -0.250 40.586 40.800 0.060 0.000 0.956 183 D HN 0.334 nan 8.370 nan 0.000 0.448 184 E N 0.598 120.885 120.200 0.144 0.000 2.118 184 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 184 E C 2.068 178.856 176.600 0.313 0.000 0.992 184 E CA 1.063 57.578 56.400 0.191 0.000 0.804 184 E CB -0.545 29.242 29.700 0.144 0.000 0.741 184 E HN 0.535 nan 8.360 nan 0.000 0.458 185 Y N 0.343 120.748 120.300 0.175 0.000 2.420 185 Y HA 0.185 4.734 4.550 -0.001 0.000 0.292 185 Y C 1.622 177.695 175.900 0.289 0.000 1.119 185 Y CA 1.200 59.453 58.100 0.256 0.000 1.229 185 Y CB 0.134 38.649 38.460 0.091 0.000 1.026 185 Y HN 0.038 nan 8.280 nan 0.000 0.554 186 E N 0.727 120.937 120.200 0.016 0.000 2.285 186 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 186 E C 1.422 177.966 176.600 -0.093 0.000 0.997 186 E CA 0.550 56.878 56.400 -0.120 0.000 0.845 186 E CB -0.007 29.697 29.700 0.008 0.000 0.782 186 E HN 0.608 nan 8.360 nan 0.000 0.491 187 R N 0.447 120.917 120.500 -0.050 0.000 2.404 187 R HA 0.102 4.441 4.340 -0.001 0.000 0.236 187 R C 0.246 176.243 176.300 -0.506 0.000 1.044 187 R CA 0.332 56.309 56.100 -0.206 0.000 1.133 187 R CB -0.073 30.111 30.300 -0.193 0.000 1.142 187 R HN 0.075 nan 8.270 nan 0.000 0.512 188 H N -1.042 117.962 119.070 -0.111 0.000 2.960 188 H HA 0.229 4.785 4.556 -0.001 0.000 0.338 188 H C -0.542 174.666 175.328 -0.200 0.000 1.261 188 H CA -0.911 55.031 56.048 -0.177 0.000 1.136 188 H CB 1.983 31.597 29.762 -0.246 0.000 1.875 188 H HN 0.065 nan 8.280 nan 0.000 0.550 189 N N -0.710 117.910 118.700 -0.133 0.000 2.559 189 N HA -0.010 4.730 4.740 -0.001 0.000 0.247 189 N C -0.399 175.008 175.510 -0.172 0.000 1.063 189 N CA 0.185 53.168 53.050 -0.112 0.000 0.876 189 N CB 0.950 39.386 38.487 -0.085 0.000 1.608 189 N HN 0.187 nan 8.380 nan 0.000 0.467 190 S N 0.393 115.916 115.700 -0.296 0.000 2.448 190 S HA 0.395 4.864 4.470 -0.001 0.000 0.320 190 S C -1.588 172.725 174.600 -0.478 0.000 1.071 190 S CA -0.448 57.569 58.200 -0.304 0.000 1.113 190 S CB 0.055 63.144 63.200 -0.186 0.000 0.972 190 S HN 0.215 nan 8.310 nan 0.000 0.465 191 Y N 2.156 122.164 120.300 -0.487 0.000 2.342 191 Y HA 0.551 5.100 4.550 -0.001 0.000 0.334 191 Y C 0.863 176.665 175.900 -0.165 0.000 1.067 191 Y CA -0.382 57.525 58.100 -0.321 0.000 1.128 191 Y CB 1.995 40.184 38.460 -0.451 0.000 1.200 191 Y HN 0.488 nan 8.280 nan 0.000 0.464 192 T N 2.214 116.838 114.554 0.116 0.000 2.909 192 T HA 0.484 4.833 4.350 -0.001 0.000 0.299 192 T C -1.680 172.919 174.700 -0.169 0.000 1.073 192 T CA -0.554 61.543 62.100 -0.005 0.000 0.999 192 T CB 0.958 69.789 68.868 -0.061 0.000 1.098 192 T HN 0.799 nan 8.240 nan 0.000 0.477 193 c N 4.165 122.532 118.600 -0.389 0.000 2.340 193 c HA 0.713 5.283 4.570 -0.001 0.000 0.323 193 c C -0.347 173.482 174.090 -0.435 0.000 1.260 193 c CA -0.330 55.530 56.329 -0.782 0.000 1.464 193 c CB -0.018 41.977 42.510 -0.859 0.000 2.156 193 c HN 1.026 nan 8.230 nan 0.000 0.476 194 E N 3.162 123.122 120.200 -0.401 0.000 2.176 194 E HA 0.665 5.014 4.350 -0.001 0.000 0.267 194 E C -0.853 175.628 176.600 -0.199 0.000 0.893 194 E CA -0.250 56.013 56.400 -0.229 0.000 0.761 194 E CB 1.792 31.397 29.700 -0.158 0.000 1.133 194 E HN 0.848 nan 8.360 nan 0.000 0.409 195 A N 3.062 125.791 122.820 -0.151 0.000 2.311 195 A HA 0.514 4.833 4.320 -0.001 0.000 0.306 195 A C -0.626 176.907 177.584 -0.086 0.000 1.189 195 A CA -0.625 51.333 52.037 -0.132 0.000 0.791 195 A CB 1.216 20.127 19.000 -0.149 0.000 1.172 195 A HN 0.490 nan 8.150 nan 0.000 0.481 196 T N 2.743 117.258 114.554 -0.065 0.000 2.779 196 T HA 0.629 4.978 4.350 -0.001 0.000 0.280 196 T C -0.638 174.070 174.700 0.013 0.000 0.987 196 T CA -0.221 61.863 62.100 -0.028 0.000 0.966 196 T CB 0.703 69.553 68.868 -0.031 0.000 0.933 196 T HN 0.729 nan 8.240 nan 0.000 0.442 197 H N 1.575 120.583 119.070 -0.102 0.000 3.046 197 H HA 0.255 4.810 4.556 -0.001 0.000 0.363 197 H C 0.806 176.097 175.328 -0.062 0.000 1.203 197 H CA -0.652 55.329 56.048 -0.112 0.000 1.169 197 H CB 1.861 31.525 29.762 -0.164 0.000 1.851 197 H HN 0.659 nan 8.280 nan 0.000 0.546 198 K N 1.222 121.260 120.400 -0.603 0.000 2.206 198 K HA -0.232 4.088 4.320 -0.001 0.000 0.211 198 K C 1.100 177.595 176.600 -0.175 0.000 1.047 198 K CA 2.700 58.739 56.287 -0.413 0.000 0.933 198 K CB -0.184 32.005 32.500 -0.517 0.000 0.721 198 K HN 0.658 nan 8.250 nan 0.000 0.471 199 T N -2.041 112.501 114.554 -0.021 0.000 3.160 199 T HA 0.040 4.389 4.350 -0.001 0.000 0.257 199 T C 0.708 175.457 174.700 0.080 0.000 1.147 199 T CA 0.372 62.552 62.100 0.134 0.000 1.064 199 T CB 0.030 69.082 68.868 0.307 0.000 0.949 199 T HN 0.233 nan 8.240 nan 0.000 0.526 200 S N -0.429 115.297 115.700 0.043 0.000 2.597 200 S HA 0.373 4.842 4.470 -0.001 0.000 0.274 200 S C 0.581 175.182 174.600 0.001 0.000 1.132 200 S CA -0.113 58.100 58.200 0.023 0.000 0.835 200 S CB 1.027 64.246 63.200 0.030 0.000 1.092 200 S HN 0.174 nan 8.310 nan 0.000 0.457 201 T N 1.057 115.608 114.554 -0.004 0.000 3.035 201 T HA 0.199 4.549 4.350 -0.001 0.000 0.259 201 T C 0.936 175.628 174.700 -0.013 0.000 1.078 201 T CA 0.758 62.851 62.100 -0.012 0.000 1.132 201 T CB -0.468 68.394 68.868 -0.011 0.000 0.900 201 T HN 1.038 nan 8.240 nan 0.000 0.480 202 S N 1.862 117.556 115.700 -0.010 0.000 2.437 202 S HA 0.555 5.025 4.470 -0.001 0.000 0.305 202 S C -3.098 171.491 174.600 -0.018 0.000 1.109 202 S CA -1.806 56.385 58.200 -0.014 0.000 1.099 202 S CB 1.048 64.240 63.200 -0.013 0.000 1.004 202 S HN -0.078 nan 8.310 nan 0.000 0.475 203 P HA 0.025 nan 4.420 nan 0.000 0.261 203 P C -0.782 176.492 177.300 -0.043 0.000 1.165 203 P CA 0.120 63.196 63.100 -0.039 0.000 0.759 203 P CB -0.017 31.654 31.700 -0.049 0.000 0.772 204 I N 4.116 124.657 120.570 -0.049 0.000 2.421 204 I HA 0.083 4.253 4.170 -0.001 0.000 0.291 204 I C 0.524 176.594 176.117 -0.079 0.000 1.089 204 I CA -0.138 61.130 61.300 -0.052 0.000 1.354 204 I CB 0.081 38.054 38.000 -0.045 0.000 1.413 204 I HN 0.074 nan 8.210 nan 0.000 0.513 205 V N 4.379 124.250 119.914 -0.072 0.000 2.459 205 V HA 0.694 4.814 4.120 -0.001 0.000 0.295 205 V C -0.345 175.700 176.094 -0.081 0.000 1.029 205 V CA -0.631 61.613 62.300 -0.093 0.000 0.874 205 V CB 1.652 33.426 31.823 -0.081 0.000 0.985 205 V HN 0.573 nan 8.190 nan 0.000 0.438 206 K N 3.429 123.767 120.400 -0.103 0.000 2.427 206 K HA 0.789 5.109 4.320 -0.001 0.000 0.252 206 K C -0.748 175.821 176.600 -0.052 0.000 0.931 206 K CA -0.197 56.045 56.287 -0.075 0.000 0.793 206 K CB 2.332 34.777 32.500 -0.092 0.000 1.211 206 K HN 1.181 nan 8.250 nan 0.000 0.426 207 S N 1.155 116.861 115.700 0.010 0.000 2.588 207 S HA 0.746 5.215 4.470 -0.001 0.000 0.269 207 S C -1.026 173.673 174.600 0.166 0.000 1.157 207 S CA -1.014 57.228 58.200 0.071 0.000 0.824 207 S CB 1.122 64.314 63.200 -0.013 0.000 1.126 207 S HN 0.495 nan 8.310 nan 0.000 0.464 208 F N -0.266 119.735 119.950 0.084 0.000 2.603 208 F HA 0.762 5.288 4.527 -0.001 0.000 0.317 208 F C -0.962 174.922 175.800 0.139 0.000 1.066 208 F CA -0.955 57.099 58.000 0.089 0.000 0.941 208 F CB 1.433 40.481 39.000 0.080 0.000 1.291 208 F HN 0.556 nan 8.300 nan 0.000 0.472 209 N N 2.370 121.167 118.700 0.161 0.000 2.417 209 N HA 0.332 5.072 4.740 -0.001 0.000 0.274 209 N C 0.492 176.154 175.510 0.253 0.000 0.987 209 N CA -0.478 52.622 53.050 0.082 0.000 0.912 209 N CB 2.247 40.766 38.487 0.053 0.000 1.177 209 N HN 0.758 nan 8.380 nan 0.000 0.490 210 R N 1.331 121.973 120.500 0.236 0.000 2.122 210 R HA -0.123 4.217 4.340 -0.001 0.000 0.236 210 R C 0.992 177.386 176.300 0.157 0.000 1.129 210 R CA 1.906 58.163 56.100 0.261 0.000 0.925 210 R CB -0.194 30.189 30.300 0.138 0.000 0.850 210 R HN 0.613 nan 8.270 nan 0.000 0.431 211 A N 0.000 122.872 122.820 0.086 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 0.058 0.000 0.836 211 A CB 0.000 19.015 19.000 0.026 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486