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_D 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 0.000 176.275 176.300 -0.041 0.000 2.045 1 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 1 D CB 0.000 40.761 40.800 -0.066 0.000 0.688 2 I N 0.546 121.085 120.570 -0.052 0.000 2.588 2 I HA 0.296 4.467 4.170 0.002 0.000 0.283 2 I C 0.456 176.539 176.117 -0.057 0.000 1.119 2 I CA -0.693 60.579 61.300 -0.047 0.000 1.419 2 I CB 0.892 38.861 38.000 -0.052 0.000 1.394 2 I HN 0.312 nan 8.210 nan 0.000 0.562 3 V N 7.308 127.200 119.914 -0.037 0.000 2.448 3 V HA 0.444 4.565 4.120 0.002 0.000 0.295 3 V C 0.048 176.127 176.094 -0.025 0.000 1.025 3 V CA -0.683 61.599 62.300 -0.029 0.000 0.859 3 V CB 1.914 33.729 31.823 -0.013 0.000 0.988 3 V HN 0.419 nan 8.190 nan 0.000 0.431 4 L N 4.156 125.362 121.223 -0.028 0.000 2.307 4 L HA 0.658 5.000 4.340 0.002 0.000 0.284 4 L C -0.062 176.816 176.870 0.014 0.000 1.023 4 L CA -0.296 54.528 54.840 -0.027 0.000 0.810 4 L CB 1.925 43.937 42.059 -0.078 0.000 1.231 4 L HN 0.556 nan 8.230 nan 0.000 0.423 5 T N 2.119 116.692 114.554 0.031 0.000 2.864 5 T HA 0.331 4.682 4.350 0.002 0.000 0.310 5 T C -0.312 174.436 174.700 0.080 0.000 1.040 5 T CA -0.685 61.447 62.100 0.053 0.000 0.977 5 T CB 0.940 69.836 68.868 0.047 0.000 0.976 5 T HN 0.477 nan 8.240 nan 0.000 0.459 6 Q N 1.426 121.285 119.800 0.098 0.000 2.259 6 Q HA 0.417 4.758 4.340 0.002 0.000 0.249 6 Q C 1.081 177.152 176.000 0.119 0.000 0.914 6 Q CA -0.542 55.347 55.803 0.143 0.000 0.904 6 Q CB 1.551 30.393 28.738 0.173 0.000 1.213 6 Q HN 0.596 nan 8.270 nan 0.000 0.428 7 S N 2.107 117.886 115.700 0.132 0.000 2.303 7 S HA 0.074 4.546 4.470 0.002 0.000 0.207 7 S C -1.584 173.058 174.600 0.071 0.000 1.025 7 S CA 0.014 58.270 58.200 0.094 0.000 0.953 7 S CB -0.518 62.739 63.200 0.095 0.000 0.932 7 S HN 0.577 nan 8.310 nan 0.000 0.472 8 P HA 0.350 nan 4.420 nan 0.000 0.274 8 P C -0.060 177.273 177.300 0.054 0.000 1.291 8 P CA 0.060 63.193 63.100 0.054 0.000 0.815 8 P CB 0.973 32.704 31.700 0.052 0.000 0.897 9 A N 4.984 127.826 122.820 0.038 0.000 1.940 9 A HA -0.042 4.279 4.320 0.002 0.000 0.219 9 A C 1.034 178.629 177.584 0.019 0.000 1.176 9 A CA 1.208 53.262 52.037 0.028 0.000 0.631 9 A CB -0.506 18.503 19.000 0.015 0.000 0.814 9 A HN 0.585 nan 8.150 nan 0.000 0.446 10 I N -1.399 119.181 120.570 0.017 0.000 2.894 10 I HA 0.546 4.717 4.170 0.002 0.000 0.302 10 I C -0.500 175.636 176.117 0.032 0.000 1.188 10 I CA -0.733 60.578 61.300 0.018 0.000 1.014 10 I CB 2.191 40.187 38.000 -0.007 0.000 1.242 10 I HN 0.482 nan 8.210 nan 0.000 0.430 11 M N 1.497 121.128 119.600 0.051 0.000 2.643 11 M HA 0.637 5.119 4.480 0.002 0.000 0.276 11 M C -1.889 174.463 176.300 0.087 0.000 1.200 11 M CA -0.481 54.855 55.300 0.061 0.000 0.863 11 M CB 2.400 35.036 32.600 0.060 0.000 1.711 11 M HN 0.379 nan 8.290 nan 0.000 0.492 12 S N 0.624 116.381 115.700 0.094 0.000 2.542 12 S HA 1.003 5.474 4.470 0.002 0.000 0.293 12 S C -1.430 173.223 174.600 0.089 0.000 1.089 12 S CA -0.377 57.897 58.200 0.123 0.000 0.961 12 S CB 2.085 65.403 63.200 0.197 0.000 1.062 12 S HN 1.019 nan 8.310 nan 0.000 0.483 13 A N 1.603 124.468 122.820 0.074 0.000 2.540 13 A HA 0.794 5.115 4.320 0.002 0.000 0.297 13 A C -0.622 176.978 177.584 0.026 0.000 1.056 13 A CA -0.509 51.553 52.037 0.042 0.000 0.700 13 A CB 0.911 19.926 19.000 0.024 0.000 1.280 13 A HN 1.079 nan 8.150 nan 0.000 0.398 14 A N 3.518 126.344 122.820 0.010 0.000 2.371 14 A HA 0.741 5.062 4.320 0.002 0.000 0.257 14 A C -1.995 175.581 177.584 -0.013 0.000 1.089 14 A CA -1.182 50.849 52.037 -0.009 0.000 0.794 14 A CB -0.652 18.337 19.000 -0.017 0.000 1.029 14 A HN 0.616 nan 8.150 nan 0.000 0.488 15 P HA -0.104 nan 4.420 nan 0.000 0.282 15 P C 0.821 178.106 177.300 -0.025 0.000 1.488 15 P CA 1.539 64.629 63.100 -0.018 0.000 1.133 15 P CB 0.104 31.793 31.700 -0.018 0.000 0.900 16 G N 0.611 109.393 108.800 -0.030 0.000 2.530 16 G HA2 -0.036 3.925 3.960 0.002 0.000 0.305 16 G HA3 -0.036 3.925 3.960 0.002 0.000 0.305 16 G C -0.295 174.581 174.900 -0.040 0.000 0.185 16 G CA 0.649 45.726 45.100 -0.039 0.000 1.140 16 G HN 0.777 nan 8.290 nan 0.000 0.516 17 D N 1.430 121.798 120.400 -0.052 0.000 2.746 17 D HA 0.181 4.822 4.640 0.002 0.000 0.211 17 D C -0.020 176.241 176.300 -0.066 0.000 1.242 17 D CA -0.749 53.223 54.000 -0.048 0.000 0.790 17 D CB 0.791 41.573 40.800 -0.030 0.000 1.744 17 D HN 0.386 nan 8.370 nan 0.000 0.520 18 K N 1.603 121.964 120.400 -0.064 0.000 2.550 18 K HA 0.310 4.632 4.320 0.002 0.000 0.280 18 K C -0.758 175.800 176.600 -0.070 0.000 0.987 18 K CA 0.183 56.425 56.287 -0.076 0.000 1.048 18 K CB 0.455 32.919 32.500 -0.060 0.000 0.879 18 K HN 0.253 nan 8.250 nan 0.000 0.491 19 V N 2.888 122.747 119.914 -0.092 0.000 2.841 19 V HA 0.409 4.530 4.120 0.002 0.000 0.310 19 V C -1.078 174.961 176.094 -0.092 0.000 1.090 19 V CA -0.869 61.386 62.300 -0.075 0.000 0.930 19 V CB 2.513 34.291 31.823 -0.074 0.000 1.014 19 V HN 0.945 nan 8.190 nan 0.000 0.425 20 T N 4.018 118.534 114.554 -0.063 0.000 3.011 20 T HA 0.605 4.956 4.350 0.002 0.000 0.303 20 T C -0.624 174.055 174.700 -0.035 0.000 0.997 20 T CA -0.592 61.466 62.100 -0.070 0.000 1.007 20 T CB 1.391 70.230 68.868 -0.048 0.000 1.017 20 T HN 0.698 nan 8.240 nan 0.000 0.443 21 M N 0.919 120.486 119.600 -0.056 0.000 2.436 21 M HA 0.663 5.144 4.480 0.002 0.000 0.331 21 M C -0.630 175.727 176.300 0.095 0.000 1.135 21 M CA -0.692 54.629 55.300 0.034 0.000 0.987 21 M CB 1.455 34.106 32.600 0.086 0.000 1.687 21 M HN 0.292 nan 8.290 nan 0.000 0.445 22 T N 1.315 115.970 114.554 0.167 0.000 2.874 22 T HA 0.425 4.776 4.350 0.002 0.000 0.281 22 T C -0.781 174.147 174.700 0.381 0.000 0.994 22 T CA -0.401 61.839 62.100 0.234 0.000 1.015 22 T CB 1.274 70.234 68.868 0.154 0.000 1.028 22 T HN 0.827 nan 8.240 nan 0.000 0.523 23 c N 2.336 121.165 118.600 0.382 0.000 2.505 23 c HA 0.673 5.244 4.570 0.002 0.000 0.342 23 c C -0.679 173.520 174.090 0.181 0.000 1.121 23 c CA -0.476 55.998 56.329 0.242 0.000 1.306 23 c CB -0.201 42.371 42.510 0.104 0.000 1.897 23 c HN 0.855 nan 8.230 nan 0.000 0.446 24 S N 3.679 119.447 115.700 0.114 0.000 2.500 24 S HA 0.865 5.336 4.470 0.002 0.000 0.301 24 S C -0.315 174.322 174.600 0.061 0.000 1.092 24 S CA -0.430 57.833 58.200 0.105 0.000 1.030 24 S CB 1.731 64.984 63.200 0.089 0.000 1.031 24 S HN 1.208 nan 8.310 nan 0.000 0.483 25 A N 1.604 124.464 122.820 0.065 0.000 2.324 25 A HA 0.655 4.976 4.320 0.002 0.000 0.330 25 A C 1.164 178.765 177.584 0.029 0.000 1.165 25 A CA -0.515 51.539 52.037 0.029 0.000 0.813 25 A CB 0.710 19.723 19.000 0.021 0.000 1.197 25 A HN 0.906 nan 8.150 nan 0.000 0.484 26 S N 1.467 117.175 115.700 0.013 0.000 2.382 26 S HA -0.026 4.445 4.470 0.002 0.000 0.228 26 S C 1.150 175.760 174.600 0.017 0.000 1.027 26 S CA 1.708 59.916 58.200 0.014 0.000 0.991 26 S CB -0.230 62.973 63.200 0.005 0.000 0.823 26 S HN 0.617 nan 8.310 nan 0.000 0.469 27 S N -0.243 115.467 115.700 0.017 0.000 2.788 27 S HA 0.676 5.147 4.470 0.002 0.000 0.291 27 S C -0.509 174.113 174.600 0.035 0.000 1.061 27 S CA -0.628 57.586 58.200 0.023 0.000 0.923 27 S CB 1.569 64.780 63.200 0.020 0.000 1.339 27 S HN 0.370 nan 8.310 nan 0.000 0.591 28 S N 0.779 116.504 115.700 0.041 0.000 2.451 28 S HA 0.719 5.190 4.470 0.002 0.000 0.301 28 S C -0.714 173.924 174.600 0.063 0.000 1.116 28 S CA -0.576 57.660 58.200 0.060 0.000 1.093 28 S CB 0.494 63.725 63.200 0.051 0.000 1.017 28 S HN 0.611 nan 8.310 nan 0.000 0.482 29 V N 1.884 121.853 119.914 0.091 0.000 3.158 29 V HA 1.032 5.153 4.120 0.002 0.000 0.311 29 V C -0.688 175.479 176.094 0.121 0.000 1.181 29 V CA -0.845 61.487 62.300 0.054 0.000 1.054 29 V CB 1.665 33.449 31.823 -0.066 0.000 1.085 29 V HN 0.941 nan 8.190 nan 0.000 0.446 30 S N -0.749 114.998 115.700 0.078 0.000 2.536 30 S HA 0.722 5.194 4.470 0.002 0.000 0.271 30 S C -0.969 173.698 174.600 0.112 0.000 1.134 30 S CA -0.414 57.843 58.200 0.096 0.000 0.897 30 S CB 0.996 64.267 63.200 0.119 0.000 1.094 30 S HN 1.782 nan 8.310 nan 0.000 0.473 31 Y N 0.654 121.025 120.300 0.118 0.000 3.234 31 Y HA -0.210 4.341 4.550 0.002 0.000 0.207 31 Y C 0.679 176.456 175.900 -0.204 0.000 1.316 31 Y CA 0.436 58.569 58.100 0.055 0.000 1.309 31 Y CB -2.044 36.472 38.460 0.093 0.000 1.408 31 Y HN 0.879 nan 8.280 nan 0.000 0.544 32 I N -1.309 119.074 120.570 -0.311 0.000 3.161 32 I HA 0.209 4.380 4.170 0.002 0.000 0.284 32 I C 0.736 176.648 176.117 -0.341 0.000 1.252 32 I CA -0.045 60.942 61.300 -0.522 0.000 1.374 32 I CB 0.608 38.194 38.000 -0.689 0.000 1.359 32 I HN 0.150 nan 8.210 nan 0.000 0.606 33 H N 1.962 120.915 119.070 -0.195 0.000 2.731 33 H HA 0.481 5.038 4.556 0.002 0.000 0.368 33 H C -1.681 173.390 175.328 -0.429 0.000 1.168 33 H CA -0.840 55.113 56.048 -0.159 0.000 1.181 33 H CB 1.279 30.946 29.762 -0.159 0.000 1.743 33 H HN 0.693 nan 8.280 nan 0.000 0.547 34 W N 1.297 122.573 121.300 -0.039 0.000 2.683 34 W HA 0.421 5.083 4.660 0.003 0.000 0.329 34 W C -1.103 175.383 176.519 -0.055 0.000 1.037 34 W CA -0.557 56.832 57.345 0.073 0.000 1.232 34 W CB 0.980 30.565 29.460 0.209 0.000 1.390 34 W HN 0.377 nan 8.180 nan 0.000 0.465 35 Y N 1.330 121.978 120.300 0.579 0.000 2.429 35 Y HA 0.368 4.919 4.550 0.002 0.000 0.342 35 Y C 0.128 176.203 175.900 0.291 0.000 1.004 35 Y CA -1.369 56.990 58.100 0.433 0.000 1.075 35 Y CB 1.869 40.537 38.460 0.348 0.000 1.214 35 Y HN 0.301 nan 8.280 nan 0.000 0.455 36 Q N 3.480 123.355 119.800 0.124 0.000 2.314 36 Q HA 0.277 4.618 4.340 0.002 0.000 0.259 36 Q C -1.272 174.561 176.000 -0.277 0.000 0.951 36 Q CA -0.706 54.857 55.803 -0.399 0.000 0.909 36 Q CB 1.308 29.375 28.738 -1.119 0.000 1.236 36 Q HN 0.811 nan 8.270 nan 0.000 0.444 37 Q N 4.009 123.657 119.800 -0.254 0.000 2.333 37 Q HA 0.338 4.679 4.340 0.002 0.000 0.268 37 Q C -1.394 174.489 176.000 -0.196 0.000 1.007 37 Q CA -0.582 55.144 55.803 -0.127 0.000 0.810 37 Q CB 1.300 30.089 28.738 0.086 0.000 1.264 37 Q HN 0.479 nan 8.270 nan 0.000 0.452 38 K N 1.459 121.763 120.400 -0.160 0.000 2.143 38 K HA 0.316 4.638 4.320 0.002 0.000 0.272 38 K C -0.435 176.123 176.600 -0.070 0.000 1.001 38 K CA -0.461 55.754 56.287 -0.120 0.000 0.915 38 K CB 1.318 33.756 32.500 -0.105 0.000 1.047 38 K HN 0.582 nan 8.250 nan 0.000 0.458 39 S N 1.440 117.108 115.700 -0.053 0.000 2.784 39 S HA 0.074 4.546 4.470 0.002 0.000 0.322 39 S C 1.294 175.876 174.600 -0.030 0.000 1.234 39 S CA 0.646 58.827 58.200 -0.032 0.000 1.064 39 S CB -0.063 63.123 63.200 -0.022 0.000 0.787 39 S HN 0.965 nan 8.310 nan 0.000 0.506 40 G N 1.806 110.591 108.800 -0.026 0.000 2.179 40 G HA2 -0.253 3.708 3.960 0.002 0.000 0.260 40 G HA3 -0.253 3.708 3.960 0.002 0.000 0.260 40 G C 0.191 175.075 174.900 -0.027 0.000 0.977 40 G CA 0.370 45.455 45.100 -0.025 0.000 0.641 40 G HN 1.025 nan 8.290 nan 0.000 0.533 41 T N -0.023 114.512 114.554 -0.032 0.000 2.906 41 T HA 0.622 4.973 4.350 0.002 0.000 0.295 41 T C 0.558 175.236 174.700 -0.037 0.000 1.075 41 T CA 0.673 62.755 62.100 -0.031 0.000 1.005 41 T CB 1.224 70.075 68.868 -0.028 0.000 1.136 41 T HN 0.918 nan 8.240 nan 0.000 0.498 42 S N 4.242 119.924 115.700 -0.029 0.000 2.537 42 S HA 0.279 4.750 4.470 0.002 0.000 0.286 42 S C -2.472 172.113 174.600 -0.025 0.000 1.299 42 S CA -0.908 57.273 58.200 -0.032 0.000 1.067 42 S CB -0.231 62.959 63.200 -0.016 0.000 0.864 42 S HN 0.600 nan 8.310 nan 0.000 0.494 43 P HA 0.153 nan 4.420 nan 0.000 0.266 43 P C -0.500 176.847 177.300 0.078 0.000 1.193 43 P CA 0.030 63.128 63.100 -0.004 0.000 0.770 43 P CB 0.346 31.986 31.700 -0.100 0.000 0.836 44 K N 2.083 122.577 120.400 0.157 0.000 2.345 44 K HA 0.325 4.647 4.320 0.002 0.000 0.255 44 K C -0.005 176.905 176.600 0.517 0.000 0.934 44 K CA -0.899 55.548 56.287 0.265 0.000 0.801 44 K CB 1.776 34.379 32.500 0.171 0.000 1.137 44 K HN 0.290 nan 8.250 nan 0.000 0.424 45 R N 2.552 123.394 120.500 0.569 0.000 2.480 45 R HA -0.088 4.253 4.340 0.002 0.000 0.303 45 R C 0.064 176.672 176.300 0.512 0.000 0.985 45 R CA 0.606 56.983 56.100 0.463 0.000 1.051 45 R CB 0.337 30.814 30.300 0.294 0.000 0.935 45 R HN 0.779 nan 8.270 nan 0.000 0.410 46 W N 4.549 125.890 121.300 0.068 0.000 3.103 46 W HA 0.234 4.894 4.660 0.002 0.000 0.258 46 W C -0.088 176.483 176.519 0.087 0.000 1.001 46 W CA -0.018 57.362 57.345 0.058 0.000 1.940 46 W CB 0.592 30.102 29.460 0.084 0.000 1.116 46 W HN 0.376 nan 8.180 nan 0.000 0.600 47 I N 0.721 121.493 120.570 0.337 0.000 2.533 47 I HA 0.240 4.411 4.170 0.002 0.000 0.290 47 I C -1.058 175.290 176.117 0.384 0.000 1.056 47 I CA -1.132 60.321 61.300 0.256 0.000 1.057 47 I CB 2.030 40.150 38.000 0.199 0.000 1.240 47 I HN -0.072 nan 8.210 nan 0.000 0.423 48 Y N 2.037 122.448 120.300 0.185 0.000 2.605 48 Y HA 0.585 5.136 4.550 0.002 0.000 0.343 48 Y C -0.288 175.829 175.900 0.360 0.000 1.036 48 Y CA -1.301 56.972 58.100 0.289 0.000 1.065 48 Y CB 1.094 39.522 38.460 -0.053 0.000 1.288 48 Y HN 0.525 nan 8.280 nan 0.000 0.481 49 D N 1.743 122.537 120.400 0.657 0.000 2.705 49 D HA -0.197 4.444 4.640 0.002 0.000 0.240 49 D C 0.649 177.186 176.300 0.395 0.000 1.137 49 D CA 1.666 55.962 54.000 0.494 0.000 0.677 49 D CB -1.294 39.692 40.800 0.310 0.000 1.049 49 D HN 0.976 nan 8.370 nan 0.000 0.427 50 T N -2.720 112.042 114.554 0.347 0.000 12.209 50 T HA -0.341 4.010 4.350 0.002 0.000 0.417 50 T C 1.046 175.891 174.700 0.242 0.000 1.458 50 T CA 2.829 65.126 62.100 0.327 0.000 2.409 50 T CB -1.234 67.790 68.868 0.259 0.000 2.842 50 T HN 0.695 nan 8.240 nan 0.000 0.841 51 S N -0.019 115.750 115.700 0.114 0.000 2.993 51 S HA 0.387 4.859 4.470 0.002 0.000 0.257 51 S C -0.248 174.290 174.600 -0.102 0.000 0.997 51 S CA -0.682 57.530 58.200 0.020 0.000 1.191 51 S CB 0.610 63.818 63.200 0.014 0.000 1.143 51 S HN 0.582 nan 8.310 nan 0.000 0.655 52 K N 1.952 122.187 120.400 -0.276 0.000 2.249 52 K HA 0.448 4.769 4.320 0.002 0.000 0.280 52 K C -0.473 175.920 176.600 -0.345 0.000 1.033 52 K CA -0.383 55.633 56.287 -0.452 0.000 0.946 52 K CB 0.934 32.861 32.500 -0.954 0.000 1.005 52 K HN 0.259 nan 8.250 nan 0.000 0.469 53 L N 2.557 123.669 121.223 -0.185 0.000 2.371 53 L HA 0.136 4.478 4.340 0.002 0.000 0.272 53 L C 0.361 177.226 176.870 -0.008 0.000 1.124 53 L CA -0.194 54.564 54.840 -0.137 0.000 0.816 53 L CB 1.014 42.983 42.059 -0.150 0.000 1.129 53 L HN 0.684 nan 8.230 nan 0.000 0.448 54 T N 1.422 115.964 114.554 -0.020 0.000 2.897 54 T HA 0.011 4.362 4.350 0.002 0.000 0.294 54 T C 0.470 175.146 174.700 -0.041 0.000 1.004 54 T CA -0.267 61.877 62.100 0.074 0.000 1.106 54 T CB 1.122 70.023 68.868 0.055 0.000 0.949 54 T HN 0.651 nan 8.240 nan 0.000 0.520 55 S N 2.045 117.753 115.700 0.014 0.000 2.784 55 S HA 0.260 4.731 4.470 0.002 0.000 0.322 55 S C 1.527 176.104 174.600 -0.038 0.000 1.234 55 S CA 1.056 59.251 58.200 -0.008 0.000 1.064 55 S CB -0.908 62.299 63.200 0.012 0.000 0.787 55 S HN 1.179 nan 8.310 nan 0.000 0.506 56 G N 3.486 112.249 108.800 -0.061 0.000 2.561 56 G HA2 -0.239 3.722 3.960 0.002 0.000 0.203 56 G HA3 -0.239 3.722 3.960 0.002 0.000 0.203 56 G C 0.085 174.896 174.900 -0.147 0.000 1.101 56 G CA -0.267 44.798 45.100 -0.058 0.000 0.711 56 G HN 1.227 nan 8.290 nan 0.000 0.511 57 V N 5.229 124.917 119.914 -0.376 0.000 2.506 57 V HA 0.281 4.403 4.120 0.002 0.000 0.296 57 V C -0.748 175.198 176.094 -0.247 0.000 1.004 57 V CA -0.092 61.803 62.300 -0.675 0.000 1.150 57 V CB 0.344 31.492 31.823 -1.126 0.000 0.911 57 V HN 0.481 nan 8.190 nan 0.000 0.476 58 P HA 0.034 nan 4.420 nan 0.000 0.269 58 P C 0.988 178.344 177.300 0.092 0.000 1.217 58 P CA 0.006 63.158 63.100 0.087 0.000 0.783 58 P CB 0.873 32.692 31.700 0.198 0.000 0.898 59 V N 0.702 120.638 119.914 0.036 0.000 3.041 59 V HA -0.159 3.963 4.120 0.002 0.000 0.260 59 V C 2.196 178.287 176.094 -0.006 0.000 1.105 59 V CA 1.322 63.625 62.300 0.006 0.000 1.125 59 V CB -1.469 30.346 31.823 -0.013 0.000 0.730 59 V HN 0.564 nan 8.190 nan 0.000 0.479 60 R N -0.501 119.983 120.500 -0.027 0.000 2.341 60 R HA 0.032 4.373 4.340 0.002 0.000 0.213 60 R C 0.265 176.417 176.300 -0.247 0.000 1.082 60 R CA 0.664 56.681 56.100 -0.140 0.000 1.017 60 R CB -0.699 29.491 30.300 -0.184 0.000 0.860 60 R HN 0.493 nan 8.270 nan 0.000 0.473 61 F N 1.698 121.599 119.950 -0.083 0.000 2.408 61 F HA 0.296 4.824 4.527 0.002 0.000 0.344 61 F C 0.440 176.151 175.800 -0.148 0.000 1.112 61 F CA -0.161 57.769 58.000 -0.117 0.000 1.096 61 F CB 1.690 40.601 39.000 -0.148 0.000 1.129 61 F HN 0.125 nan 8.300 nan 0.000 0.486 62 S N 1.875 117.582 115.700 0.012 0.000 2.596 62 S HA 0.960 5.431 4.470 0.002 0.000 0.270 62 S C -0.784 173.751 174.600 -0.107 0.000 1.155 62 S CA -0.684 57.486 58.200 -0.051 0.000 0.827 62 S CB 1.845 65.005 63.200 -0.067 0.000 1.130 62 S HN 0.966 nan 8.310 nan 0.000 0.467 63 G N -0.141 108.602 108.800 -0.096 0.000 2.684 63 G HA2 0.839 4.800 3.960 0.002 0.000 0.290 63 G HA3 0.839 4.800 3.960 0.002 0.000 0.290 63 G C -0.856 174.034 174.900 -0.016 0.000 1.425 63 G CA -0.191 44.843 45.100 -0.110 0.000 0.822 63 G HN 1.936 nan 8.290 nan 0.000 0.482 64 S N -1.922 113.795 115.700 0.027 0.000 2.669 64 S HA 0.954 5.426 4.470 0.002 0.000 0.266 64 S C -0.066 174.545 174.600 0.019 0.000 1.149 64 S CA 0.400 58.621 58.200 0.035 0.000 0.842 64 S CB 1.320 64.503 63.200 -0.028 0.000 1.160 64 S HN 2.737 nan 8.310 nan 0.000 0.487 65 G N -0.189 108.512 108.800 -0.165 0.000 2.340 65 G HA2 0.569 4.531 3.960 0.002 0.000 0.282 65 G HA3 0.569 4.531 3.960 0.002 0.000 0.282 65 G C -0.687 173.692 174.900 -0.868 0.000 1.312 65 G CA 0.543 45.382 45.100 -0.434 0.000 0.942 65 G HN 2.447 nan 8.290 nan 0.000 0.495 66 S N -2.608 112.377 115.700 -1.193 0.000 2.656 66 S HA 0.804 5.275 4.470 0.002 0.000 0.265 66 S C 1.191 175.470 174.600 -0.535 0.000 1.110 66 S CA 0.710 58.294 58.200 -1.026 0.000 0.821 66 S CB 0.958 63.891 63.200 -0.444 0.000 1.099 66 S HN 2.939 nan 8.310 nan 0.000 0.471 67 G N 1.142 109.851 108.800 -0.153 0.000 3.581 67 G HA2 -0.363 3.599 3.960 0.002 0.000 0.336 67 G HA3 -0.363 3.599 3.960 0.002 0.000 0.336 67 G C 0.816 175.806 174.900 0.150 0.000 1.259 67 G CA 1.526 46.634 45.100 0.014 0.000 1.001 67 G HN 1.891 nan 8.290 nan 0.000 0.662 68 T N 0.015 114.628 114.554 0.100 0.000 3.145 68 T HA 0.576 4.928 4.350 0.002 0.000 0.281 68 T C -0.080 174.729 174.700 0.182 0.000 1.003 68 T CA 1.473 63.659 62.100 0.143 0.000 0.901 68 T CB -0.336 68.574 68.868 0.071 0.000 1.112 68 T HN 1.246 nan 8.240 nan 0.000 0.535 69 S N 0.712 116.529 115.700 0.195 0.000 2.652 69 S HA 0.653 5.124 4.470 0.002 0.000 0.273 69 S C -1.965 172.721 174.600 0.144 0.000 1.172 69 S CA -0.544 57.768 58.200 0.186 0.000 1.009 69 S CB 0.444 63.678 63.200 0.057 0.000 1.094 69 S HN 0.223 nan 8.310 nan 0.000 0.471 70 Y N 1.242 121.609 120.300 0.111 0.000 2.698 70 Y HA 0.839 5.390 4.550 0.002 0.000 0.332 70 Y C 0.326 176.373 175.900 0.244 0.000 1.119 70 Y CA -0.959 57.243 58.100 0.171 0.000 1.109 70 Y CB 1.737 40.336 38.460 0.232 0.000 1.308 70 Y HN 0.725 nan 8.280 nan 0.000 0.499 71 S N 0.394 116.319 115.700 0.375 0.000 2.535 71 S HA 0.614 5.085 4.470 0.002 0.000 0.272 71 S C -1.947 172.505 174.600 -0.247 0.000 1.149 71 S CA -0.815 57.463 58.200 0.130 0.000 0.888 71 S CB 1.247 64.472 63.200 0.042 0.000 1.110 71 S HN 0.793 nan 8.310 nan 0.000 0.463 72 L N 2.255 123.032 121.223 -0.742 0.000 2.343 72 L HA 0.821 5.162 4.340 0.002 0.000 0.275 72 L C -0.630 175.984 176.870 -0.427 0.000 1.056 72 L CA 0.187 54.485 54.840 -0.903 0.000 0.804 72 L CB 1.840 43.029 42.059 -1.451 0.000 1.203 72 L HN 0.981 nan 8.230 nan 0.000 0.440 73 T N 4.936 119.315 114.554 -0.293 0.000 2.909 73 T HA 0.568 4.919 4.350 0.002 0.000 0.299 73 T C -0.776 173.788 174.700 -0.226 0.000 1.073 73 T CA -0.326 61.649 62.100 -0.209 0.000 0.999 73 T CB 1.524 70.300 68.868 -0.154 0.000 1.098 73 T HN 0.381 nan 8.240 nan 0.000 0.477 74 I N 2.649 123.062 120.570 -0.261 0.000 2.448 74 I HA 0.380 4.552 4.170 0.002 0.000 0.281 74 I C -0.393 175.569 176.117 -0.258 0.000 1.027 74 I CA -0.876 60.192 61.300 -0.386 0.000 1.111 74 I CB 1.406 39.099 38.000 -0.512 0.000 1.236 74 I HN 0.407 nan 8.210 nan 0.000 0.452 75 N N 4.765 123.330 118.700 -0.226 0.000 2.430 75 N HA 0.435 5.176 4.740 0.002 0.000 0.265 75 N C -0.372 175.047 175.510 -0.150 0.000 1.100 75 N CA 0.843 53.801 53.050 -0.153 0.000 0.961 75 N CB 0.692 39.109 38.487 -0.116 0.000 1.075 75 N HN 0.730 nan 8.380 nan 0.000 0.478 76 T N 0.534 115.020 114.554 -0.113 0.000 0.541 76 T HA -0.214 4.137 4.350 0.002 0.000 0.774 76 T C -0.648 173.973 174.700 -0.133 0.000 0.992 76 T CA -0.033 62.010 62.100 -0.096 0.000 4.077 76 T CB -0.551 68.266 68.868 -0.085 0.000 2.303 76 T HN 0.633 nan 8.240 nan 0.000 0.398 77 M N 0.741 120.274 119.600 -0.111 0.000 2.298 77 M HA 0.357 4.838 4.480 0.002 0.000 0.255 77 M C -1.228 175.040 176.300 -0.052 0.000 1.021 77 M CA -0.724 54.502 55.300 -0.124 0.000 0.968 77 M CB 1.660 34.206 32.600 -0.090 0.000 2.037 77 M HN 0.655 nan 8.290 nan 0.000 0.478 78 E N 2.106 122.291 120.200 -0.026 0.000 2.620 78 E HA 0.454 4.806 4.350 0.002 0.000 0.255 78 E C 0.759 177.387 176.600 0.047 0.000 1.346 78 E CA 0.382 56.796 56.400 0.023 0.000 1.013 78 E CB 0.532 30.267 29.700 0.058 0.000 1.131 78 E HN 0.769 nan 8.360 nan 0.000 0.608 79 A N 0.620 123.466 122.820 0.045 0.000 1.843 79 A HA -0.168 4.153 4.320 0.002 0.000 0.213 79 A C 1.662 179.286 177.584 0.065 0.000 1.202 79 A CA 1.606 53.666 52.037 0.039 0.000 0.607 79 A CB -0.855 18.156 19.000 0.018 0.000 0.847 79 A HN 0.678 nan 8.150 nan 0.000 0.445 80 E N 0.180 120.429 120.200 0.081 0.000 2.448 80 E HA -0.229 4.122 4.350 0.002 0.000 0.203 80 E C 0.576 177.270 176.600 0.156 0.000 1.046 80 E CA 1.318 57.779 56.400 0.101 0.000 0.871 80 E CB -0.457 29.311 29.700 0.114 0.000 0.790 80 E HN 0.503 nan 8.360 nan 0.000 0.545 81 D N 1.038 121.557 120.400 0.198 0.000 2.317 81 D HA 0.076 4.717 4.640 0.002 0.000 0.211 81 D C 0.225 176.692 176.300 0.278 0.000 0.966 81 D CA 0.784 54.985 54.000 0.336 0.000 0.876 81 D CB -0.011 40.952 40.800 0.272 0.000 0.927 81 D HN 0.368 nan 8.370 nan 0.000 0.519 82 A N 0.246 123.149 122.820 0.138 0.000 2.524 82 A HA 0.536 4.857 4.320 0.002 0.000 0.250 82 A C 0.402 177.975 177.584 -0.018 0.000 1.078 82 A CA 0.656 52.740 52.037 0.077 0.000 0.761 82 A CB -0.041 18.982 19.000 0.038 0.000 1.012 82 A HN 0.233 nan 8.150 nan 0.000 0.500 83 A N 2.029 124.794 122.820 -0.090 0.000 2.351 83 A HA 0.668 4.989 4.320 0.002 0.000 0.296 83 A C -0.393 176.943 177.584 -0.413 0.000 1.028 83 A CA -0.192 51.665 52.037 -0.300 0.000 0.575 83 A CB -0.024 18.682 19.000 -0.489 0.000 1.461 83 A HN 1.073 nan 8.150 nan 0.000 0.589 84 T N 1.164 115.394 114.554 -0.540 0.000 2.786 84 T HA 0.612 4.964 4.350 0.002 0.000 0.283 84 T C -1.488 172.800 174.700 -0.687 0.000 0.992 84 T CA 0.225 62.014 62.100 -0.519 0.000 0.954 84 T CB 0.260 68.851 68.868 -0.462 0.000 0.934 84 T HN 0.371 nan 8.240 nan 0.000 0.440 85 Y N 2.229 122.432 120.300 -0.162 0.000 2.335 85 Y HA 0.451 5.002 4.550 0.002 0.000 0.339 85 Y C -0.341 175.610 175.900 0.085 0.000 0.987 85 Y CA -0.989 57.152 58.100 0.068 0.000 1.140 85 Y CB 0.759 39.357 38.460 0.230 0.000 1.173 85 Y HN 0.598 nan 8.280 nan 0.000 0.486 86 Y N 2.632 123.197 120.300 0.442 0.000 2.328 86 Y HA 0.415 4.967 4.550 0.003 0.000 0.337 86 Y C 0.465 176.509 175.900 0.240 0.000 0.966 86 Y CA -1.311 56.984 58.100 0.326 0.000 1.136 86 Y CB 0.936 39.566 38.460 0.283 0.000 1.170 86 Y HN 0.733 nan 8.280 nan 0.000 0.470 87 c N 3.072 121.639 118.600 -0.055 0.000 2.520 87 c HA 0.734 5.306 4.570 0.002 0.000 0.376 87 c C -0.367 173.611 174.090 -0.186 0.000 1.268 87 c CA -0.384 55.524 56.329 -0.703 0.000 2.414 87 c CB 1.155 42.866 42.510 -1.332 0.000 2.521 87 c HN 0.888 nan 8.230 nan 0.000 0.618 88 Q N 1.669 121.264 119.800 -0.343 0.000 2.352 88 Q HA 0.437 4.778 4.340 0.002 0.000 0.270 88 Q C -1.655 174.091 176.000 -0.422 0.000 1.006 88 Q CA -0.044 55.523 55.803 -0.394 0.000 0.880 88 Q CB 2.306 30.772 28.738 -0.454 0.000 1.392 88 Q HN 1.028 nan 8.270 nan 0.000 0.401 89 Q N 1.609 121.168 119.800 -0.402 0.000 2.359 89 Q HA 0.615 4.956 4.340 0.002 0.000 0.275 89 Q C -0.809 175.104 176.000 -0.145 0.000 1.082 89 Q CA -0.460 55.161 55.803 -0.303 0.000 0.849 89 Q CB 1.631 30.218 28.738 -0.252 0.000 1.377 89 Q HN 0.693 nan 8.270 nan 0.000 0.452 90 W N 1.144 122.326 121.300 -0.195 0.000 0.946 90 W HA 0.209 4.869 4.660 -0.000 0.000 0.183 90 W C 0.445 176.952 176.519 -0.019 0.000 0.724 90 W CA 0.017 57.318 57.345 -0.074 0.000 1.066 90 W CB 0.365 29.822 29.460 -0.005 0.000 0.789 90 W HN 0.935 nan 8.180 nan 0.000 0.380 91 S N -0.021 115.790 115.700 0.185 0.000 2.423 91 S HA 0.035 4.506 4.470 0.002 0.000 0.231 91 S C 0.707 175.408 174.600 0.169 0.000 1.014 91 S CA 1.182 59.470 58.200 0.146 0.000 0.965 91 S CB 0.075 63.334 63.200 0.100 0.000 0.785 91 S HN -0.034 nan 8.310 nan 0.000 0.495 92 S N -0.048 115.763 115.700 0.185 0.000 2.548 92 S HA 0.530 5.001 4.470 0.002 0.000 0.286 92 S C -1.179 173.574 174.600 0.256 0.000 1.098 92 S CA -0.800 57.509 58.200 0.181 0.000 0.930 92 S CB 1.502 64.756 63.200 0.090 0.000 1.070 92 S HN 0.576 nan 8.310 nan 0.000 0.480 93 H N 2.626 121.795 119.070 0.164 0.000 2.458 93 H HA 0.616 5.173 4.556 0.002 0.000 0.330 93 H C -2.336 173.019 175.328 0.045 0.000 1.111 93 H CA -1.246 54.901 56.048 0.165 0.000 1.245 93 H CB 0.907 30.818 29.762 0.248 0.000 1.456 93 H HN 0.384 nan 8.280 nan 0.000 0.488 94 P HA 0.156 nan 4.420 nan 0.000 0.281 94 P C -1.010 175.936 177.300 -0.590 0.000 1.264 94 P CA -0.908 61.670 63.100 -0.870 0.000 0.824 94 P CB 1.358 32.619 31.700 -0.732 0.000 1.092 95 Q N 0.673 119.891 119.800 -0.969 0.000 2.474 95 Q HA 0.378 4.719 4.340 0.002 0.000 0.256 95 Q C 0.070 175.717 176.000 -0.587 0.000 1.048 95 Q CA 0.062 55.315 55.803 -0.917 0.000 0.922 95 Q CB -0.916 26.896 28.738 -1.543 0.000 1.288 95 Q HN 0.631 nan 8.270 nan 0.000 0.484 96 T N -2.387 111.871 114.554 -0.493 0.000 2.864 96 T HA 0.784 5.135 4.350 0.002 0.000 0.299 96 T C -0.850 173.606 174.700 -0.407 0.000 1.166 96 T CA -0.763 61.149 62.100 -0.313 0.000 1.007 96 T CB 0.821 69.573 68.868 -0.192 0.000 1.219 96 T HN 0.372 nan 8.240 nan 0.000 0.506 97 F N -0.250 119.616 119.950 -0.140 0.000 2.575 97 F HA 0.734 5.262 4.527 0.001 0.000 0.330 97 F C 1.185 176.956 175.800 -0.049 0.000 1.056 97 F CA -0.625 57.320 58.000 -0.092 0.000 0.964 97 F CB 1.854 40.783 39.000 -0.119 0.000 1.258 97 F HN 1.028 nan 8.300 nan 0.000 0.484 98 G N -0.230 108.690 108.800 0.199 0.000 2.537 98 G HA2 0.387 4.348 3.960 0.002 0.000 0.273 98 G HA3 0.387 4.348 3.960 0.002 0.000 0.273 98 G C 0.907 175.953 174.900 0.242 0.000 1.189 98 G CA -0.269 44.922 45.100 0.151 0.000 0.881 98 G HN 0.951 nan 8.290 nan 0.000 0.535 99 G N -0.959 107.942 108.800 0.168 0.000 2.625 99 G HA2 0.442 4.403 3.960 0.002 0.000 0.214 99 G HA3 0.442 4.403 3.960 0.002 0.000 0.214 99 G C 1.053 176.084 174.900 0.219 0.000 1.132 99 G CA 0.985 46.187 45.100 0.169 0.000 0.782 99 G HN 1.974 nan 8.290 nan 0.000 0.538 100 G N -2.106 106.811 108.800 0.195 0.000 2.712 100 G HA2 0.146 4.107 3.960 0.002 0.000 0.686 100 G HA3 0.146 4.107 3.960 0.002 0.000 0.686 100 G C -0.572 174.289 174.900 -0.065 0.000 1.321 100 G CA -0.314 44.685 45.100 -0.169 0.000 0.813 100 G HN 0.649 nan 8.290 nan 0.000 0.599 101 T N 1.394 115.900 114.554 -0.080 0.000 2.916 101 T HA 0.576 4.927 4.350 0.002 0.000 0.298 101 T C -0.189 174.511 174.700 -0.001 0.000 1.031 101 T CA -0.632 61.486 62.100 0.031 0.000 0.993 101 T CB 1.758 70.718 68.868 0.153 0.000 1.045 101 T HN 0.679 nan 8.240 nan 0.000 0.454 102 K N 3.252 123.656 120.400 0.006 0.000 2.293 102 K HA 0.510 4.831 4.320 0.002 0.000 0.267 102 K C -1.110 175.523 176.600 0.055 0.000 1.010 102 K CA -0.797 55.482 56.287 -0.013 0.000 0.875 102 K CB 0.714 33.200 32.500 -0.024 0.000 1.106 102 K HN 0.331 nan 8.250 nan 0.000 0.450 103 L N 4.892 126.162 121.223 0.078 0.000 2.259 103 L HA 0.285 4.626 4.340 0.002 0.000 0.288 103 L C -0.906 176.024 176.870 0.101 0.000 1.051 103 L CA 0.260 55.183 54.840 0.138 0.000 0.824 103 L CB 0.783 43.012 42.059 0.283 0.000 1.206 103 L HN 0.583 nan 8.230 nan 0.000 0.429 104 E N 5.169 125.432 120.200 0.105 0.000 2.179 104 E HA 0.334 4.685 4.350 0.002 0.000 0.275 104 E C -0.437 176.232 176.600 0.115 0.000 0.945 104 E CA -0.766 55.702 56.400 0.114 0.000 0.792 104 E CB 2.009 31.811 29.700 0.170 0.000 1.125 104 E HN 0.540 nan 8.360 nan 0.000 0.397 105 I N 4.262 124.878 120.570 0.077 0.000 2.725 105 I HA -0.071 4.101 4.170 0.002 0.000 0.296 105 I C 0.619 176.758 176.117 0.036 0.000 1.155 105 I CA 0.242 61.565 61.300 0.038 0.000 1.450 105 I CB -0.476 37.517 38.000 -0.013 0.000 1.478 105 I HN 0.396 nan 8.210 nan 0.000 0.642 106 L N 7.908 129.172 121.223 0.068 0.000 2.499 106 L HA 0.115 4.456 4.340 0.002 0.000 0.281 106 L C 0.630 177.386 176.870 -0.189 0.000 1.234 106 L CA 0.475 55.342 54.840 0.045 0.000 0.839 106 L CB 0.213 42.336 42.059 0.107 0.000 1.104 106 L HN 0.721 nan 8.230 nan 0.000 0.500 107 R N 2.959 123.183 120.500 -0.460 0.000 2.829 107 R HA 0.729 5.070 4.340 0.002 0.000 0.267 107 R C -1.383 174.694 176.300 -0.372 0.000 1.051 107 R CA -0.561 55.269 56.100 -0.449 0.000 0.927 107 R CB 0.687 30.658 30.300 -0.548 0.000 1.292 107 R HN 0.546 nan 8.270 nan 0.000 0.445 108 A N 1.215 123.899 122.820 -0.226 0.000 2.477 108 A HA 0.232 4.553 4.320 0.002 0.000 0.246 108 A C -0.654 176.922 177.584 -0.013 0.000 1.078 108 A CA -0.084 51.904 52.037 -0.082 0.000 0.770 108 A CB -0.313 18.660 19.000 -0.045 0.000 1.011 108 A HN 0.600 nan 8.150 nan 0.000 0.494 109 D N 0.552 121.029 120.400 0.128 0.000 2.515 109 D HA 0.372 5.013 4.640 0.002 0.000 0.232 109 D C 0.242 176.670 176.300 0.214 0.000 1.157 109 D CA 1.928 56.086 54.000 0.263 0.000 0.871 109 D CB 0.485 41.430 40.800 0.241 0.000 1.200 109 D HN 0.818 nan 8.370 nan 0.000 0.466 110 A N 0.791 123.793 122.820 0.303 0.000 2.459 110 A HA 0.698 5.019 4.320 0.002 0.000 0.296 110 A C -0.726 176.999 177.584 0.235 0.000 1.039 110 A CA -0.620 51.548 52.037 0.218 0.000 0.698 110 A CB 1.500 20.599 19.000 0.165 0.000 1.261 110 A HN 0.562 nan 8.150 nan 0.000 0.405 111 A N 3.572 126.495 122.820 0.172 0.000 2.354 111 A HA 0.757 5.078 4.320 0.002 0.000 0.269 111 A C -2.380 175.253 177.584 0.081 0.000 1.109 111 A CA -1.505 50.612 52.037 0.132 0.000 0.800 111 A CB -0.220 18.851 19.000 0.118 0.000 1.045 111 A HN 0.573 nan 8.150 nan 0.000 0.489 112 P HA 0.121 nan 4.420 nan 0.000 0.271 112 P C -0.349 176.975 177.300 0.040 0.000 1.226 112 P CA 0.181 63.296 63.100 0.025 0.000 0.765 112 P CB 0.340 31.898 31.700 -0.237 0.000 0.835 113 T N 3.449 118.054 114.554 0.085 0.000 2.775 113 T HA 0.145 4.497 4.350 0.002 0.000 0.281 113 T C 0.572 175.319 174.700 0.078 0.000 0.908 113 T CA -0.042 62.100 62.100 0.070 0.000 1.123 113 T CB -0.399 68.515 68.868 0.076 0.000 0.879 113 T HN 0.111 nan 8.240 nan 0.000 0.547 114 V N 4.229 124.166 119.914 0.038 0.000 2.461 114 V HA 0.362 4.483 4.120 0.002 0.000 0.275 114 V C 0.410 176.525 176.094 0.036 0.000 1.047 114 V CA -0.353 61.965 62.300 0.031 0.000 0.955 114 V CB 1.306 33.108 31.823 -0.035 0.000 0.988 114 V HN 0.844 nan 8.190 nan 0.000 0.471 115 S N 5.296 121.056 115.700 0.100 0.000 2.521 115 S HA 0.709 5.180 4.470 0.002 0.000 0.295 115 S C -0.626 173.956 174.600 -0.030 0.000 1.098 115 S CA -0.434 57.776 58.200 0.016 0.000 0.999 115 S CB 1.903 65.210 63.200 0.179 0.000 1.034 115 S HN 0.653 nan 8.310 nan 0.000 0.483 116 I N 2.798 123.194 120.570 -0.291 0.000 2.545 116 I HA 0.675 4.846 4.170 0.002 0.000 0.292 116 I C -1.961 173.891 176.117 -0.442 0.000 1.040 116 I CA -0.968 60.260 61.300 -0.121 0.000 1.068 116 I CB 1.050 39.068 38.000 0.029 0.000 1.251 116 I HN 0.556 nan 8.210 nan 0.000 0.424 117 F N 6.680 126.589 119.950 -0.068 0.000 2.569 117 F HA 0.598 5.126 4.527 0.002 0.000 0.312 117 F C -2.449 173.220 175.800 -0.218 0.000 1.109 117 F CA -2.101 55.781 58.000 -0.197 0.000 0.919 117 F CB 1.547 40.408 39.000 -0.232 0.000 1.211 117 F HN 0.220 nan 8.300 nan 0.000 0.446 118 P HA 0.362 nan 4.420 nan 0.000 0.278 118 P C -2.678 174.517 177.300 -0.174 0.000 1.258 118 P CA -1.693 61.220 63.100 -0.311 0.000 0.811 118 P CB 0.302 31.642 31.700 -0.600 0.000 1.063 119 P HA 0.015 nan 4.420 nan 0.000 0.265 119 P C -0.097 177.125 177.300 -0.131 0.000 1.193 119 P CA 0.340 63.288 63.100 -0.252 0.000 0.765 119 P CB 0.002 31.432 31.700 -0.449 0.000 0.823 120 S N 1.091 116.732 115.700 -0.099 0.000 2.579 120 S HA 0.035 4.506 4.470 0.002 0.000 0.275 120 S C 1.484 176.064 174.600 -0.032 0.000 1.345 120 S CA 0.113 58.279 58.200 -0.056 0.000 1.031 120 S CB 0.333 63.503 63.200 -0.050 0.000 0.892 120 S HN 0.530 nan 8.310 nan 0.000 0.529 121 S N 0.714 116.407 115.700 -0.013 0.000 2.423 121 S HA -0.147 4.324 4.470 0.002 0.000 0.231 121 S C 1.313 175.912 174.600 -0.002 0.000 1.014 121 S CA 0.979 59.181 58.200 0.005 0.000 0.965 121 S CB -0.654 62.552 63.200 0.010 0.000 0.785 121 S HN 0.792 nan 8.310 nan 0.000 0.495 122 E N 1.202 121.395 120.200 -0.012 0.000 2.110 122 E HA -0.139 4.212 4.350 0.002 0.000 0.193 122 E C 2.267 178.855 176.600 -0.020 0.000 0.988 122 E CA 1.305 57.697 56.400 -0.014 0.000 0.804 122 E CB -0.210 29.480 29.700 -0.017 0.000 0.745 122 E HN 0.737 nan 8.360 nan 0.000 0.458 123 Q N 0.224 120.005 119.800 -0.032 0.000 2.083 123 Q HA -0.094 4.247 4.340 0.002 0.000 0.198 123 Q C 2.125 178.108 176.000 -0.027 0.000 0.969 123 Q CA 0.779 56.557 55.803 -0.042 0.000 0.838 123 Q CB 0.050 28.745 28.738 -0.072 0.000 0.900 123 Q HN 0.301 nan 8.270 nan 0.000 0.436 124 L N 0.214 121.428 121.223 -0.015 0.000 2.131 124 L HA -0.136 4.205 4.340 0.002 0.000 0.210 124 L C 1.647 178.529 176.870 0.021 0.000 1.092 124 L CA 1.123 55.974 54.840 0.018 0.000 0.759 124 L CB -0.257 41.836 42.059 0.057 0.000 0.903 124 L HN 0.170 nan 8.230 nan 0.000 0.435 125 T N -1.360 113.201 114.554 0.011 0.000 3.509 125 T HA 0.028 4.380 4.350 0.002 0.000 0.250 125 T C 1.222 175.925 174.700 0.004 0.000 1.076 125 T CA 0.410 62.516 62.100 0.010 0.000 0.966 125 T CB -0.006 68.866 68.868 0.006 0.000 1.046 125 T HN 0.187 nan 8.240 nan 0.000 0.591 126 S N -0.515 115.186 115.700 0.002 0.000 2.700 126 S HA 0.405 4.877 4.470 0.002 0.000 0.272 126 S C 1.359 175.958 174.600 -0.001 0.000 1.052 126 S CA 0.070 58.269 58.200 -0.003 0.000 1.317 126 S CB 0.932 64.126 63.200 -0.010 0.000 1.212 126 S HN 0.581 nan 8.310 nan 0.000 0.675 127 G N 1.287 110.090 108.800 0.005 0.000 2.134 127 G HA2 -0.039 3.922 3.960 0.002 0.000 0.209 127 G HA3 -0.039 3.922 3.960 0.002 0.000 0.209 127 G C 0.106 175.007 174.900 0.003 0.000 0.993 127 G CA -0.211 44.896 45.100 0.011 0.000 0.669 127 G HN 0.844 nan 8.290 nan 0.000 0.519 128 G N -0.982 107.810 108.800 -0.015 0.000 2.481 128 G HA2 0.865 4.826 3.960 0.002 0.000 0.315 128 G HA3 0.865 4.826 3.960 0.002 0.000 0.315 128 G C -0.353 174.501 174.900 -0.077 0.000 1.231 128 G CA -0.044 45.031 45.100 -0.041 0.000 0.968 128 G HN 1.638 nan 8.290 nan 0.000 0.482 129 A N 1.174 123.919 122.820 -0.126 0.000 2.702 129 A HA 0.680 5.001 4.320 0.002 0.000 0.305 129 A C -0.039 177.353 177.584 -0.320 0.000 1.213 129 A CA -0.465 51.404 52.037 -0.279 0.000 0.745 129 A CB 0.795 19.580 19.000 -0.358 0.000 1.161 129 A HN 0.618 nan 8.150 nan 0.000 0.445 130 S N 0.933 116.468 115.700 -0.276 0.000 2.475 130 S HA 0.451 4.923 4.470 0.002 0.000 0.281 130 S C 0.054 174.485 174.600 -0.282 0.000 1.198 130 S CA -0.375 57.672 58.200 -0.254 0.000 1.063 130 S CB 1.190 64.282 63.200 -0.180 0.000 0.972 130 S HN 0.558 nan 8.310 nan 0.000 0.486 131 V N 4.797 124.533 119.914 -0.297 0.000 2.311 131 V HA 0.274 4.395 4.120 0.002 0.000 0.275 131 V C -0.021 176.105 176.094 0.054 0.000 1.022 131 V CA -0.711 61.509 62.300 -0.133 0.000 0.830 131 V CB 0.865 32.611 31.823 -0.130 0.000 1.012 131 V HN 0.662 nan 8.190 nan 0.000 0.452 132 V N 3.944 123.895 119.914 0.061 0.000 2.546 132 V HA 0.349 4.470 4.120 0.002 0.000 0.284 132 V C 0.200 176.369 176.094 0.125 0.000 1.050 132 V CA -0.281 62.000 62.300 -0.032 0.000 0.981 132 V CB 1.447 33.007 31.823 -0.438 0.000 0.990 132 V HN 0.971 nan 8.190 nan 0.000 0.474 133 c N 6.676 125.354 118.600 0.130 0.000 2.431 133 c HA 0.714 5.285 4.570 0.002 0.000 0.321 133 c C -0.977 173.197 174.090 0.140 0.000 1.202 133 c CA -0.626 55.766 56.329 0.104 0.000 1.398 133 c CB 0.385 42.876 42.510 -0.032 0.000 2.047 133 c HN 0.683 nan 8.230 nan 0.000 0.465 134 F N 6.179 126.242 119.950 0.187 0.000 2.444 134 F HA 0.610 5.138 4.527 0.002 0.000 0.342 134 F C 0.072 175.918 175.800 0.077 0.000 1.121 134 F CA -1.203 56.872 58.000 0.125 0.000 0.997 134 F CB 1.438 40.557 39.000 0.198 0.000 1.130 134 F HN 0.363 nan 8.300 nan 0.000 0.454 135 L N 4.653 126.020 121.223 0.240 0.000 2.366 135 L HA 0.454 4.796 4.340 0.002 0.000 0.266 135 L C -0.553 176.499 176.870 0.303 0.000 1.010 135 L CA -0.306 54.615 54.840 0.136 0.000 0.879 135 L CB 0.824 42.839 42.059 -0.074 0.000 1.228 135 L HN 0.553 nan 8.230 nan 0.000 0.439 136 N N 4.041 122.895 118.700 0.256 0.000 2.362 136 N HA 0.332 5.073 4.740 0.002 0.000 0.298 136 N C -0.742 174.899 175.510 0.218 0.000 1.048 136 N CA -0.815 52.359 53.050 0.208 0.000 0.858 136 N CB 1.139 39.678 38.487 0.088 0.000 1.218 136 N HN 0.533 nan 8.380 nan 0.000 0.488 137 N N 1.787 120.555 118.700 0.114 0.000 2.621 137 N HA -0.186 4.555 4.740 0.002 0.000 0.269 137 N C -1.497 174.099 175.510 0.143 0.000 1.154 137 N CA 0.918 53.993 53.050 0.043 0.000 0.696 137 N CB -1.306 37.205 38.487 0.039 0.000 0.878 137 N HN 0.447 nan 8.380 nan 0.000 0.550 138 F N -1.037 118.953 119.950 0.067 0.000 2.599 138 F HA 0.812 5.340 4.527 0.002 0.000 0.311 138 F C -1.032 174.894 175.800 0.209 0.000 1.076 138 F CA -1.309 56.697 58.000 0.009 0.000 0.937 138 F CB 1.461 40.307 39.000 -0.256 0.000 1.282 138 F HN 0.060 nan 8.300 nan 0.000 0.460 139 Y N 3.244 123.717 120.300 0.289 0.000 2.442 139 Y HA 0.555 5.106 4.550 0.002 0.000 0.330 139 Y C -2.833 173.375 175.900 0.514 0.000 1.100 139 Y CA -2.245 56.079 58.100 0.373 0.000 1.034 139 Y CB 2.594 41.181 38.460 0.213 0.000 1.285 139 Y HN 0.545 nan 8.280 nan 0.000 0.440 140 P HA 0.088 nan 4.420 nan 0.000 0.288 140 P C -0.238 177.060 177.300 -0.002 0.000 1.291 140 P CA 0.093 62.939 63.100 -0.423 0.000 0.766 140 P CB 1.017 32.554 31.700 -0.271 0.000 1.242 141 K N -0.817 119.341 120.400 -0.404 0.000 2.103 141 K HA -0.033 4.288 4.320 0.002 0.000 0.204 141 K C 0.002 176.678 176.600 0.126 0.000 1.052 141 K CA 0.778 56.786 56.287 -0.465 0.000 0.945 141 K CB -1.109 30.556 32.500 -1.391 0.000 0.722 141 K HN 0.239 nan 8.250 nan 0.000 0.443 142 D N 1.369 121.781 120.400 0.020 0.000 2.648 142 D HA 0.115 4.756 4.640 0.002 0.000 0.229 142 D C -0.512 175.979 176.300 0.318 0.000 1.119 142 D CA 1.045 55.113 54.000 0.112 0.000 0.850 142 D CB 0.430 41.237 40.800 0.011 0.000 1.169 142 D HN 0.248 nan 8.370 nan 0.000 0.489 143 I N 1.626 122.361 120.570 0.275 0.000 2.897 143 I HA 0.236 4.407 4.170 0.002 0.000 0.299 143 I C -1.730 174.480 176.117 0.154 0.000 1.527 143 I CA -0.750 60.661 61.300 0.186 0.000 0.979 143 I CB 1.753 39.721 38.000 -0.052 0.000 1.360 143 I HN 0.269 nan 8.210 nan 0.000 0.495 144 N N 3.818 122.556 118.700 0.063 0.000 2.346 144 N HA 0.467 5.208 4.740 0.002 0.000 0.289 144 N C -1.562 173.943 175.510 -0.009 0.000 1.027 144 N CA -0.327 52.759 53.050 0.059 0.000 0.864 144 N CB 3.053 41.569 38.487 0.048 0.000 1.370 144 N HN 0.252 nan 8.380 nan 0.000 0.481 145 V N 1.922 121.834 119.914 -0.004 0.000 2.630 145 V HA 0.528 4.649 4.120 0.002 0.000 0.305 145 V C -0.570 175.513 176.094 -0.017 0.000 1.046 145 V CA -0.348 61.909 62.300 -0.071 0.000 0.934 145 V CB 1.736 33.498 31.823 -0.101 0.000 1.003 145 V HN 0.659 nan 8.190 nan 0.000 0.451 146 K N 4.855 125.202 120.400 -0.087 0.000 2.535 146 K HA 0.390 4.712 4.320 0.002 0.000 0.251 146 K C -2.085 174.463 176.600 -0.086 0.000 0.942 146 K CA -0.616 55.672 56.287 0.001 0.000 0.798 146 K CB 1.455 33.953 32.500 -0.003 0.000 1.267 146 K HN 0.659 nan 8.250 nan 0.000 0.434 147 W N 2.898 124.194 121.300 -0.008 0.000 2.512 147 W HA 0.464 5.125 4.660 0.002 0.000 0.335 147 W C -0.353 176.147 176.519 -0.031 0.000 1.088 147 W CA -0.436 56.905 57.345 -0.007 0.000 1.236 147 W CB 1.480 30.945 29.460 0.009 0.000 1.307 147 W HN 0.298 nan 8.180 nan 0.000 0.567 148 K N 3.501 124.013 120.400 0.186 0.000 2.579 148 K HA 0.440 4.761 4.320 0.002 0.000 0.250 148 K C -1.014 175.570 176.600 -0.027 0.000 0.952 148 K CA -0.606 55.712 56.287 0.050 0.000 0.857 148 K CB 1.552 34.046 32.500 -0.012 0.000 1.123 148 K HN 0.324 nan 8.250 nan 0.000 0.433 149 I N 3.258 123.742 120.570 -0.144 0.000 2.304 149 I HA 0.069 4.241 4.170 0.002 0.000 0.291 149 I C -0.309 175.588 176.117 -0.365 0.000 1.018 149 I CA -0.269 60.761 61.300 -0.449 0.000 1.260 149 I CB 0.839 38.479 38.000 -0.600 0.000 1.390 149 I HN 0.657 nan 8.210 nan 0.000 0.475 150 D N 5.843 126.032 120.400 -0.352 0.000 2.737 150 D HA -0.181 4.460 4.640 0.002 0.000 0.238 150 D C 1.239 177.473 176.300 -0.110 0.000 1.157 150 D CA 1.421 55.320 54.000 -0.169 0.000 0.694 150 D CB -0.843 39.929 40.800 -0.046 0.000 1.021 150 D HN 1.111 nan 8.370 nan 0.000 0.420 151 G N -0.687 108.048 108.800 -0.109 0.000 2.200 151 G HA2 -0.364 3.597 3.960 0.002 0.000 0.268 151 G HA3 -0.364 3.597 3.960 0.002 0.000 0.268 151 G C 0.473 175.340 174.900 -0.055 0.000 0.986 151 G CA 0.949 46.008 45.100 -0.068 0.000 0.677 151 G HN 0.682 nan 8.290 nan 0.000 0.532 152 S N -0.477 115.181 115.700 -0.071 0.000 2.525 152 S HA 0.515 4.987 4.470 0.002 0.000 0.290 152 S C 0.247 174.824 174.600 -0.037 0.000 1.152 152 S CA -0.390 57.780 58.200 -0.050 0.000 1.072 152 S CB 1.437 64.607 63.200 -0.049 0.000 1.027 152 S HN 0.496 nan 8.310 nan 0.000 0.500 153 E N 1.545 121.738 120.200 -0.011 0.000 2.404 153 E HA 0.277 4.628 4.350 0.002 0.000 0.261 153 E C -0.344 176.266 176.600 0.016 0.000 1.074 153 E CA -0.253 56.157 56.400 0.017 0.000 0.917 153 E CB 0.530 30.243 29.700 0.021 0.000 0.965 153 E HN 0.344 nan 8.360 nan 0.000 0.433 154 R N 1.804 122.336 120.500 0.053 0.000 2.604 154 R HA 0.186 4.527 4.340 0.002 0.000 0.281 154 R C -0.899 175.431 176.300 0.051 0.000 1.020 154 R CA -0.155 55.964 56.100 0.031 0.000 0.899 154 R CB 1.261 31.569 30.300 0.013 0.000 1.205 154 R HN 0.665 nan 8.270 nan 0.000 0.450 155 Q N 1.127 120.938 119.800 0.019 0.000 2.126 155 Q HA 0.330 4.672 4.340 0.002 0.000 0.233 155 Q C -0.607 175.389 176.000 -0.006 0.000 0.788 155 Q CA -0.322 55.495 55.803 0.024 0.000 0.968 155 Q CB 0.835 29.594 28.738 0.036 0.000 1.163 155 Q HN 0.503 nan 8.270 nan 0.000 0.471 156 N N 0.412 119.096 118.700 -0.027 0.000 2.529 156 N HA 0.346 5.088 4.740 0.002 0.000 0.278 156 N C 0.669 176.132 175.510 -0.078 0.000 1.146 156 N CA 0.977 54.003 53.050 -0.039 0.000 0.980 156 N CB 0.985 39.454 38.487 -0.030 0.000 1.124 156 N HN 0.248 nan 8.380 nan 0.000 0.458 157 G N -0.371 108.386 108.800 -0.071 0.000 2.166 157 G HA2 -0.258 3.704 3.960 0.002 0.000 0.260 157 G HA3 -0.258 3.704 3.960 0.002 0.000 0.260 157 G C -0.219 174.585 174.900 -0.160 0.000 0.986 157 G CA 0.220 45.260 45.100 -0.101 0.000 0.683 157 G HN 0.460 nan 8.290 nan 0.000 0.527 158 V N 1.338 121.162 119.914 -0.150 0.000 2.461 158 V HA 0.603 4.724 4.120 0.002 0.000 0.275 158 V C 0.666 176.731 176.094 -0.048 0.000 1.047 158 V CA -0.142 62.065 62.300 -0.156 0.000 0.955 158 V CB 1.433 33.196 31.823 -0.099 0.000 0.988 158 V HN 0.312 nan 8.190 nan 0.000 0.471 159 L N 5.675 126.875 121.223 -0.038 0.000 2.385 159 L HA 0.636 4.977 4.340 0.002 0.000 0.273 159 L C -0.564 176.302 176.870 -0.006 0.000 0.990 159 L CA -0.629 54.209 54.840 -0.003 0.000 0.821 159 L CB 2.234 44.287 42.059 -0.010 0.000 1.279 159 L HN 0.543 nan 8.230 nan 0.000 0.412 160 N N 1.215 119.898 118.700 -0.029 0.000 2.272 160 N HA 0.547 5.289 4.740 0.002 0.000 0.305 160 N C -1.222 174.146 175.510 -0.237 0.000 1.103 160 N CA -0.446 52.478 53.050 -0.210 0.000 0.791 160 N CB 2.418 40.705 38.487 -0.333 0.000 1.356 160 N HN 0.406 nan 8.380 nan 0.000 0.486 161 S N 1.075 116.526 115.700 -0.415 0.000 2.652 161 S HA 0.378 4.849 4.470 0.002 0.000 0.273 161 S C -1.667 172.869 174.600 -0.106 0.000 1.172 161 S CA -0.716 57.429 58.200 -0.091 0.000 1.009 161 S CB 0.393 63.605 63.200 0.021 0.000 1.094 161 S HN 0.383 nan 8.310 nan 0.000 0.471 162 W N 3.661 125.019 121.300 0.097 0.000 2.438 162 W HA 0.332 4.993 4.660 0.002 0.000 0.324 162 W C 0.780 177.344 176.519 0.075 0.000 1.119 162 W CA -0.823 56.586 57.345 0.106 0.000 1.221 162 W CB 1.442 30.959 29.460 0.094 0.000 1.253 162 W HN 0.644 nan 8.180 nan 0.000 0.555 163 T N -0.716 114.003 114.554 0.274 0.000 2.828 163 T HA 0.095 4.446 4.350 0.002 0.000 0.290 163 T C 0.029 174.866 174.700 0.229 0.000 1.019 163 T CA -0.679 61.527 62.100 0.177 0.000 1.031 163 T CB 1.236 70.152 68.868 0.080 0.000 1.001 163 T HN 0.168 nan 8.240 nan 0.000 0.531 164 D N 0.539 121.027 120.400 0.147 0.000 2.358 164 D HA 0.144 4.785 4.640 0.002 0.000 0.244 164 D C 0.492 176.832 176.300 0.066 0.000 1.163 164 D CA -0.332 53.761 54.000 0.155 0.000 0.945 164 D CB 0.592 41.439 40.800 0.079 0.000 1.152 164 D HN 0.628 nan 8.370 nan 0.000 0.451 165 Q N 0.457 120.252 119.800 -0.008 0.000 2.394 165 Q HA -0.066 4.275 4.340 0.002 0.000 0.303 165 Q C -0.518 175.342 176.000 -0.233 0.000 1.117 165 Q CA 0.311 55.873 55.803 -0.401 0.000 0.966 165 Q CB 0.553 29.061 28.738 -0.384 0.000 1.275 165 Q HN 0.314 nan 8.270 nan 0.000 0.429 166 D N 0.160 120.397 120.400 -0.273 0.000 2.210 166 D HA 0.074 4.715 4.640 0.002 0.000 0.249 166 D C -0.264 175.961 176.300 -0.124 0.000 1.078 166 D CA -0.353 53.551 54.000 -0.159 0.000 0.875 166 D CB 1.132 41.841 40.800 -0.151 0.000 1.175 166 D HN 0.437 nan 8.370 nan 0.000 0.440 167 S N 2.957 118.608 115.700 -0.083 0.000 2.767 167 S HA 0.164 4.635 4.470 0.002 0.000 0.253 167 S C 0.461 175.029 174.600 -0.052 0.000 1.082 167 S CA -0.269 57.895 58.200 -0.060 0.000 1.148 167 S CB -0.144 63.030 63.200 -0.043 0.000 0.808 167 S HN 0.467 nan 8.310 nan 0.000 0.466 168 K N -0.261 120.101 120.400 -0.063 0.000 2.601 168 K HA 0.201 4.523 4.320 0.002 0.000 0.214 168 K C -0.344 176.220 176.600 -0.061 0.000 1.628 168 K CA 0.145 56.401 56.287 -0.051 0.000 1.036 168 K CB 0.439 32.913 32.500 -0.043 0.000 1.352 168 K HN 0.241 nan 8.250 nan 0.000 0.607 169 D N 0.257 120.607 120.400 -0.084 0.000 2.267 169 D HA 0.078 4.719 4.640 0.002 0.000 0.297 169 D C -0.187 176.033 176.300 -0.134 0.000 1.087 169 D CA 0.349 54.293 54.000 -0.094 0.000 0.864 169 D CB 0.735 41.483 40.800 -0.086 0.000 1.557 169 D HN -0.152 nan 8.370 nan 0.000 0.523 170 S N 0.353 115.959 115.700 -0.157 0.000 3.561 170 S HA -0.151 4.321 4.470 0.002 0.000 0.318 170 S C 0.475 174.918 174.600 -0.261 0.000 1.181 170 S CA 1.049 59.123 58.200 -0.209 0.000 0.916 170 S CB -2.058 61.040 63.200 -0.170 0.000 0.966 170 S HN 0.518 nan 8.310 nan 0.000 0.550 171 T N -1.051 113.351 114.554 -0.254 0.000 2.934 171 T HA 0.731 5.082 4.350 0.002 0.000 0.283 171 T C 0.045 174.450 174.700 -0.492 0.000 1.005 171 T CA -0.710 61.257 62.100 -0.222 0.000 1.041 171 T CB 0.920 69.721 68.868 -0.111 0.000 1.042 171 T HN 0.173 nan 8.240 nan 0.000 0.505 172 Y N -0.085 120.011 120.300 -0.340 0.000 2.408 172 Y HA 0.643 5.194 4.550 0.002 0.000 0.324 172 Y C 0.999 176.551 175.900 -0.580 0.000 1.302 172 Y CA -0.639 57.165 58.100 -0.492 0.000 1.384 172 Y CB 1.487 39.583 38.460 -0.607 0.000 1.367 172 Y HN 0.758 nan 8.280 nan 0.000 0.525 173 S N 1.050 116.674 115.700 -0.125 0.000 2.570 173 S HA 0.666 5.137 4.470 0.002 0.000 0.270 173 S C -1.439 173.290 174.600 0.216 0.000 1.149 173 S CA -0.913 57.332 58.200 0.075 0.000 0.837 173 S CB 2.109 65.312 63.200 0.006 0.000 1.124 173 S HN 0.590 nan 8.310 nan 0.000 0.465 174 M N 2.252 121.987 119.600 0.224 0.000 2.534 174 M HA 0.510 4.991 4.480 0.002 0.000 0.280 174 M C -1.835 174.459 176.300 -0.011 0.000 1.217 174 M CA -0.364 54.910 55.300 -0.044 0.000 0.893 174 M CB 2.132 34.571 32.600 -0.269 0.000 1.730 174 M HN 0.835 nan 8.290 nan 0.000 0.483 175 S N 1.339 116.993 115.700 -0.077 0.000 2.536 175 S HA 0.723 5.194 4.470 0.002 0.000 0.287 175 S C -1.143 173.457 174.600 0.001 0.000 1.101 175 S CA -0.647 57.626 58.200 0.121 0.000 0.950 175 S CB 2.056 65.428 63.200 0.285 0.000 1.056 175 S HN 0.632 nan 8.310 nan 0.000 0.481 176 S N 1.562 117.329 115.700 0.112 0.000 2.596 176 S HA 0.643 5.114 4.470 0.002 0.000 0.318 176 S C -0.924 173.855 174.600 0.298 0.000 1.097 176 S CA -0.451 57.867 58.200 0.197 0.000 1.080 176 S CB 0.716 64.126 63.200 0.350 0.000 0.991 176 S HN 0.800 nan 8.310 nan 0.000 0.471 177 T N 5.338 119.957 114.554 0.108 0.000 2.772 177 T HA 0.386 4.737 4.350 0.002 0.000 0.288 177 T C -0.630 173.941 174.700 -0.215 0.000 0.994 177 T CA -0.418 61.670 62.100 -0.019 0.000 0.951 177 T CB 0.858 69.691 68.868 -0.058 0.000 0.933 177 T HN 0.493 nan 8.240 nan 0.000 0.447 178 L N 4.326 125.237 121.223 -0.520 0.000 2.259 178 L HA 0.487 4.829 4.340 0.002 0.000 0.288 178 L C -0.129 176.474 176.870 -0.446 0.000 1.051 178 L CA 0.219 54.623 54.840 -0.726 0.000 0.824 178 L CB 0.524 41.693 42.059 -1.485 0.000 1.206 178 L HN 0.524 nan 8.230 nan 0.000 0.429 179 T N 6.465 120.845 114.554 -0.291 0.000 2.795 179 T HA 0.655 5.006 4.350 0.002 0.000 0.282 179 T C -0.177 174.431 174.700 -0.153 0.000 0.980 179 T CA -0.257 61.721 62.100 -0.203 0.000 1.012 179 T CB 0.764 69.547 68.868 -0.142 0.000 0.936 179 T HN 0.467 nan 8.240 nan 0.000 0.457 180 L N 1.731 122.880 121.223 -0.124 0.000 2.277 180 L HA 0.628 4.969 4.340 0.002 0.000 0.254 180 L C 0.785 177.645 176.870 -0.017 0.000 1.044 180 L CA -1.368 53.445 54.840 -0.045 0.000 0.842 180 L CB 2.056 44.126 42.059 0.018 0.000 1.422 180 L HN 0.624 nan 8.230 nan 0.000 0.422 181 T N -3.099 111.472 114.554 0.027 0.000 2.899 181 T HA 0.117 4.468 4.350 0.002 0.000 0.295 181 T C 0.751 175.502 174.700 0.085 0.000 1.033 181 T CA -0.491 61.633 62.100 0.039 0.000 1.084 181 T CB 1.405 70.297 68.868 0.040 0.000 0.979 181 T HN 0.710 nan 8.240 nan 0.000 0.532 182 K N 0.654 121.101 120.400 0.078 0.000 2.147 182 K HA -0.158 4.163 4.320 0.002 0.000 0.205 182 K C 1.191 177.874 176.600 0.139 0.000 1.049 182 K CA 1.585 57.950 56.287 0.130 0.000 0.936 182 K CB -0.196 32.358 32.500 0.091 0.000 0.722 182 K HN 0.640 nan 8.250 nan 0.000 0.446 183 D N 0.744 121.197 120.400 0.090 0.000 2.097 183 D HA -0.180 4.461 4.640 0.002 0.000 0.197 183 D C 1.809 178.162 176.300 0.089 0.000 0.984 183 D CA 1.161 55.201 54.000 0.067 0.000 0.826 183 D CB -0.244 40.581 40.800 0.042 0.000 0.973 183 D HN 0.305 nan 8.370 nan 0.000 0.460 184 E N 0.240 120.511 120.200 0.118 0.000 2.049 184 E HA -0.254 4.097 4.350 0.002 0.000 0.198 184 E C 2.157 178.933 176.600 0.294 0.000 1.007 184 E CA 1.168 57.672 56.400 0.173 0.000 0.809 184 E CB -0.631 29.159 29.700 0.151 0.000 0.749 184 E HN 0.401 nan 8.360 nan 0.000 0.450 185 Y N 1.295 121.690 120.300 0.159 0.000 2.181 185 Y HA -0.093 4.458 4.550 0.002 0.000 0.288 185 Y C 1.720 177.778 175.900 0.264 0.000 1.146 185 Y CA 2.209 60.444 58.100 0.225 0.000 1.164 185 Y CB -0.322 38.170 38.460 0.053 0.000 0.982 185 Y HN 0.141 nan 8.280 nan 0.000 0.515 186 E N 0.333 120.519 120.200 -0.025 0.000 2.418 186 E HA -0.142 4.209 4.350 0.002 0.000 0.197 186 E C 1.473 178.016 176.600 -0.095 0.000 1.026 186 E CA 0.715 57.022 56.400 -0.155 0.000 0.862 186 E CB -0.138 29.520 29.700 -0.071 0.000 0.799 186 E HN 0.635 nan 8.360 nan 0.000 0.518 187 R N 0.355 120.818 120.500 -0.061 0.000 2.391 187 R HA 0.135 4.476 4.340 0.002 0.000 0.249 187 R C 0.222 176.244 176.300 -0.463 0.000 0.957 187 R CA 0.119 56.092 56.100 -0.211 0.000 1.093 187 R CB 0.065 30.237 30.300 -0.213 0.000 1.156 187 R HN 0.090 nan 8.270 nan 0.000 0.526 188 H N -0.796 118.241 119.070 -0.056 0.000 2.941 188 H HA 0.266 4.824 4.556 0.002 0.000 0.344 188 H C -0.448 174.817 175.328 -0.105 0.000 1.235 188 H CA -0.904 55.078 56.048 -0.110 0.000 1.149 188 H CB 2.038 31.681 29.762 -0.199 0.000 1.885 188 H HN 0.024 nan 8.280 nan 0.000 0.558 189 N N -0.468 118.224 118.700 -0.013 0.000 2.663 189 N HA -0.068 4.673 4.740 0.002 0.000 0.250 189 N C 0.017 175.497 175.510 -0.050 0.000 1.043 189 N CA 0.199 53.243 53.050 -0.010 0.000 0.929 189 N CB 0.781 39.258 38.487 -0.017 0.000 1.665 189 N HN 0.352 nan 8.380 nan 0.000 0.484 190 S N 0.300 115.897 115.700 -0.172 0.000 2.465 190 S HA 0.265 4.736 4.470 0.002 0.000 0.279 190 S C -1.348 172.993 174.600 -0.431 0.000 1.201 190 S CA -0.429 57.642 58.200 -0.215 0.000 1.053 190 S CB -0.040 63.073 63.200 -0.146 0.000 0.953 190 S HN 0.213 nan 8.310 nan 0.000 0.488 191 Y N 2.873 122.976 120.300 -0.330 0.000 2.326 191 Y HA 0.460 5.011 4.550 0.002 0.000 0.331 191 Y C 0.712 176.506 175.900 -0.176 0.000 0.962 191 Y CA -0.541 57.418 58.100 -0.235 0.000 1.167 191 Y CB 2.160 40.406 38.460 -0.357 0.000 1.148 191 Y HN 0.828 nan 8.280 nan 0.000 0.463 192 T N -0.330 114.261 114.554 0.062 0.000 2.907 192 T HA 0.555 4.906 4.350 0.002 0.000 0.292 192 T C -1.233 173.357 174.700 -0.184 0.000 1.043 192 T CA -0.794 61.280 62.100 -0.044 0.000 1.003 192 T CB 1.597 70.425 68.868 -0.067 0.000 1.084 192 T HN 0.688 nan 8.240 nan 0.000 0.483 193 c N 2.959 121.351 118.600 -0.347 0.000 2.386 193 c HA 0.522 5.094 4.570 0.002 0.000 0.318 193 c C -0.177 173.683 174.090 -0.383 0.000 1.128 193 c CA -0.417 55.517 56.329 -0.658 0.000 1.438 193 c CB -0.581 41.475 42.510 -0.758 0.000 1.987 193 c HN 1.008 nan 8.230 nan 0.000 0.426 194 E N 3.576 123.578 120.200 -0.329 0.000 2.046 194 E HA 0.472 4.823 4.350 0.002 0.000 0.279 194 E C -0.180 176.317 176.600 -0.172 0.000 0.989 194 E CA -0.080 56.206 56.400 -0.191 0.000 0.798 194 E CB 1.415 31.040 29.700 -0.126 0.000 1.086 194 E HN 0.832 nan 8.360 nan 0.000 0.399 195 A N 3.477 126.208 122.820 -0.150 0.000 2.309 195 A HA 0.328 4.649 4.320 0.002 0.000 0.290 195 A C -0.038 177.498 177.584 -0.080 0.000 1.206 195 A CA -0.284 51.672 52.037 -0.136 0.000 0.850 195 A CB 0.660 19.564 19.000 -0.161 0.000 1.118 195 A HN 0.432 nan 8.150 nan 0.000 0.523 196 T N 3.673 118.195 114.554 -0.054 0.000 2.772 196 T HA 0.434 4.785 4.350 0.002 0.000 0.288 196 T C -0.579 174.146 174.700 0.041 0.000 0.994 196 T CA -0.066 62.029 62.100 -0.009 0.000 0.951 196 T CB 0.079 68.942 68.868 -0.009 0.000 0.933 196 T HN 0.731 nan 8.240 nan 0.000 0.447 197 H N 2.082 121.114 119.070 -0.064 0.000 2.768 197 H HA 0.332 4.889 4.556 0.002 0.000 0.371 197 H C 0.959 176.289 175.328 0.004 0.000 1.151 197 H CA -0.741 55.281 56.048 -0.043 0.000 1.165 197 H CB 1.836 31.552 29.762 -0.077 0.000 1.722 197 H HN 0.555 nan 8.280 nan 0.000 0.543 198 K N 1.166 121.113 120.400 -0.755 0.000 2.163 198 K HA -0.183 4.138 4.320 0.002 0.000 0.210 198 K C 1.245 177.712 176.600 -0.222 0.000 1.048 198 K CA 2.349 58.356 56.287 -0.467 0.000 0.928 198 K CB -0.204 32.006 32.500 -0.483 0.000 0.716 198 K HN 0.703 nan 8.250 nan 0.000 0.459 199 T N -1.803 112.699 114.554 -0.088 0.000 3.118 199 T HA -0.018 4.333 4.350 0.002 0.000 0.269 199 T C 0.681 175.431 174.700 0.084 0.000 1.166 199 T CA 0.576 62.767 62.100 0.152 0.000 1.073 199 T CB -0.099 68.981 68.868 0.354 0.000 0.884 199 T HN 0.155 nan 8.240 nan 0.000 0.550 200 S N -0.751 114.969 115.700 0.034 0.000 2.633 200 S HA 0.408 4.879 4.470 0.002 0.000 0.271 200 S C 0.620 175.221 174.600 0.002 0.000 1.112 200 S CA -0.086 58.127 58.200 0.023 0.000 0.828 200 S CB 0.884 64.105 63.200 0.035 0.000 1.086 200 S HN 0.360 nan 8.310 nan 0.000 0.461 201 T N -0.281 114.274 114.554 0.002 0.000 3.044 201 T HA 0.280 4.631 4.350 0.002 0.000 0.250 201 T C 0.632 175.330 174.700 -0.003 0.000 1.081 201 T CA 0.602 62.699 62.100 -0.004 0.000 1.040 201 T CB -0.268 68.598 68.868 -0.004 0.000 0.962 201 T HN 0.936 nan 8.240 nan 0.000 0.506 202 S N 2.406 118.106 115.700 0.000 0.000 2.566 202 S HA 0.605 5.077 4.470 0.002 0.000 0.324 202 S C -2.825 171.773 174.600 -0.005 0.000 1.081 202 S CA -1.458 56.740 58.200 -0.003 0.000 1.105 202 S CB 1.128 64.326 63.200 -0.002 0.000 0.981 202 S HN 0.084 nan 8.310 nan 0.000 0.464 203 P HA 0.184 nan 4.420 nan 0.000 0.269 203 P C -0.554 176.729 177.300 -0.027 0.000 1.211 203 P CA -0.278 62.809 63.100 -0.022 0.000 0.781 203 P CB 0.422 32.101 31.700 -0.035 0.000 0.877 204 I N 1.726 122.273 120.570 -0.038 0.000 2.291 204 I HA 0.105 4.276 4.170 0.002 0.000 0.290 204 I C 0.513 176.590 176.117 -0.068 0.000 1.050 204 I CA -0.885 60.390 61.300 -0.043 0.000 1.245 204 I CB 1.002 38.979 38.000 -0.038 0.000 1.405 204 I HN 0.094 nan 8.210 nan 0.000 0.478 205 V N 4.526 124.403 119.914 -0.061 0.000 2.350 205 V HA 0.499 4.620 4.120 0.002 0.000 0.276 205 V C -0.139 175.913 176.094 -0.070 0.000 1.028 205 V CA -0.603 61.649 62.300 -0.080 0.000 0.860 205 V CB 1.067 32.850 31.823 -0.067 0.000 0.990 205 V HN 0.532 nan 8.190 nan 0.000 0.453 206 K N 3.832 124.176 120.400 -0.093 0.000 2.164 206 K HA 0.783 5.105 4.320 0.002 0.000 0.258 206 K C -0.211 176.358 176.600 -0.051 0.000 0.951 206 K CA -0.110 56.138 56.287 -0.064 0.000 0.844 206 K CB 2.117 34.573 32.500 -0.072 0.000 1.099 206 K HN 1.122 nan 8.250 nan 0.000 0.435 207 S N 1.448 117.156 115.700 0.013 0.000 2.587 207 S HA 0.760 5.231 4.470 0.002 0.000 0.269 207 S C -1.215 173.484 174.600 0.165 0.000 1.154 207 S CA -0.983 57.248 58.200 0.052 0.000 0.824 207 S CB 1.065 64.252 63.200 -0.020 0.000 1.118 207 S HN 0.523 nan 8.310 nan 0.000 0.462 208 F N -0.450 119.548 119.950 0.080 0.000 2.631 208 F HA 0.758 5.286 4.527 0.002 0.000 0.308 208 F C -1.458 174.426 175.800 0.140 0.000 1.097 208 F CA -0.995 57.053 58.000 0.081 0.000 0.952 208 F CB 1.094 40.132 39.000 0.064 0.000 1.307 208 F HN 0.533 nan 8.300 nan 0.000 0.450 209 N N 2.269 121.102 118.700 0.221 0.000 2.421 209 N HA 0.350 5.091 4.740 0.002 0.000 0.285 209 N C 0.518 176.226 175.510 0.330 0.000 1.027 209 N CA -0.662 52.469 53.050 0.135 0.000 0.918 209 N CB 2.173 40.711 38.487 0.086 0.000 1.152 209 N HN 0.735 nan 8.380 nan 0.000 0.485 210 R N 1.031 121.704 120.500 0.288 0.000 2.133 210 R HA -0.120 4.221 4.340 0.002 0.000 0.247 210 R C 1.055 177.470 176.300 0.191 0.000 1.151 210 R CA 1.379 57.669 56.100 0.318 0.000 0.971 210 R CB -0.174 30.202 30.300 0.126 0.000 0.866 210 R HN 0.678 nan 8.270 nan 0.000 0.447 211 A N 0.000 122.895 122.820 0.125 0.000 2.254 211 A HA 0.000 4.321 4.320 0.002 0.000 0.244 211 A CA 0.000 52.086 52.037 0.081 0.000 0.836 211 A CB 0.000 19.032 19.000 0.053 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486