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 2ah5_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSITAIFFDL DGTLVDSSIG IHNAFTYTFK ELGVPSPDAK TIRGFXGPPL DATA SEQUENCE ESSFATCLSK DQISEAVQIY RSYYKAKGIY EAQLFPQIID LLEELSSSYP DATA SEQUENCE LYITTTKDTS TAQDXAKNLE IHHFFDGIYG SSPEAPHKAD VIHQALQTHQ DATA SEQUENCE LAPEQAIIIG DTKFDXLGAR ETGIQKLAIT WGFGEQADLL NYQPDYIAHK DATA SEQUENCE PLEVLAYFQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.715 174.700 0.026 0.000 1.109 2 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 2 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 3 S N 1.293 117.003 115.700 0.016 0.000 2.527 3 S HA 0.344 4.814 4.470 0.000 0.000 0.222 3 S C 0.728 175.364 174.600 0.059 0.000 0.985 3 S CA -0.468 57.752 58.200 0.033 0.000 0.921 3 S CB -0.922 62.288 63.200 0.018 0.000 0.772 3 S HN 0.656 nan 8.310 nan 0.000 0.529 4 I N 3.144 123.762 120.570 0.081 0.000 2.598 4 I HA 0.080 4.250 4.170 0.000 0.000 0.284 4 I C 1.509 177.762 176.117 0.227 0.000 1.140 4 I CA 0.286 61.655 61.300 0.114 0.000 1.420 4 I CB 1.148 39.223 38.000 0.126 0.000 1.387 4 I HN 0.383 nan 8.210 nan 0.000 0.553 5 T N 1.710 116.375 114.554 0.185 0.000 3.004 5 T HA 0.565 4.915 4.350 0.000 0.000 0.266 5 T C 0.165 175.051 174.700 0.311 0.000 0.986 5 T CA -0.070 62.185 62.100 0.260 0.000 0.902 5 T CB 0.485 69.447 68.868 0.156 0.000 1.118 5 T HN 0.619 nan 8.240 nan 0.000 0.522 6 A N 1.016 123.943 122.820 0.179 0.000 2.520 6 A HA 0.772 5.092 4.320 0.000 0.000 0.298 6 A C -1.337 176.228 177.584 -0.032 0.000 1.051 6 A CA -0.909 51.244 52.037 0.193 0.000 0.690 6 A CB 1.220 20.380 19.000 0.266 0.000 1.281 6 A HN 0.436 nan 8.150 nan 0.000 0.402 7 I N 2.356 122.973 120.570 0.078 0.000 2.418 7 I HA 0.458 4.628 4.170 0.000 0.000 0.287 7 I C -1.242 175.070 176.117 0.324 0.000 1.008 7 I CA -0.434 60.826 61.300 -0.068 0.000 1.104 7 I CB 1.484 39.308 38.000 -0.293 0.000 1.264 7 I HN 0.444 nan 8.210 nan 0.000 0.438 8 F N 5.491 125.434 119.950 -0.011 0.000 2.422 8 F HA 0.550 5.077 4.527 0.000 0.000 0.333 8 F C -0.271 175.458 175.800 -0.119 0.000 1.095 8 F CA -1.402 56.659 58.000 0.102 0.000 1.038 8 F CB 1.015 40.058 39.000 0.072 0.000 1.156 8 F HN 0.150 nan 8.300 nan 0.000 0.483 9 F N 1.013 121.145 119.950 0.304 0.000 2.520 9 F HA 0.280 4.807 4.527 -0.000 0.000 0.322 9 F C 0.378 176.233 175.800 0.092 0.000 1.103 9 F CA -1.010 57.100 58.000 0.184 0.000 0.926 9 F CB 1.255 40.375 39.000 0.201 0.000 1.154 9 F HN 0.322 nan 8.300 nan 0.000 0.453 10 D N 1.483 122.023 120.400 0.234 0.000 2.361 10 D HA 0.106 4.747 4.640 0.000 0.000 0.239 10 D C 0.295 176.693 176.300 0.163 0.000 1.200 10 D CA 0.143 54.231 54.000 0.147 0.000 0.915 10 D CB 1.243 42.097 40.800 0.091 0.000 1.170 10 D HN 0.440 nan 8.370 nan 0.000 0.444 11 L N 1.361 122.647 121.223 0.105 0.000 2.639 11 L HA 0.236 4.576 4.340 0.000 0.000 0.183 11 L C 0.024 176.979 176.870 0.142 0.000 1.308 11 L CA 0.651 55.545 54.840 0.092 0.000 0.875 11 L CB -0.527 41.554 42.059 0.038 0.000 1.189 11 L HN 0.370 nan 8.230 nan 0.000 0.523 12 D N 0.609 121.101 120.400 0.153 0.000 2.493 12 D HA 0.263 4.903 4.640 0.000 0.000 0.240 12 D C 0.935 177.310 176.300 0.125 0.000 1.142 12 D CA 1.296 55.433 54.000 0.229 0.000 0.872 12 D CB 0.558 41.540 40.800 0.302 0.000 1.173 12 D HN 0.714 nan 8.370 nan 0.000 0.467 13 G N 2.144 110.872 108.800 -0.121 0.000 2.212 13 G HA2 -0.324 3.636 3.960 0.000 0.000 0.266 13 G HA3 -0.324 3.636 3.960 0.000 0.000 0.266 13 G C 0.980 175.698 174.900 -0.303 0.000 0.978 13 G CA 0.890 45.497 45.100 -0.821 0.000 0.632 13 G HN 0.561 nan 8.290 nan 0.000 0.537 14 T N -0.557 114.036 114.554 0.064 0.000 3.330 14 T HA 0.320 4.671 4.350 0.000 0.000 0.240 14 T C 2.289 177.317 174.700 0.546 0.000 0.988 14 T CA 0.764 62.940 62.100 0.127 0.000 1.253 14 T CB -0.044 68.887 68.868 0.106 0.000 1.163 14 T HN 0.117 nan 8.240 nan 0.000 0.382 15 L N 1.084 122.564 121.223 0.428 0.000 2.162 15 L HA 0.245 4.585 4.340 0.000 0.000 0.205 15 L C 0.137 177.244 176.870 0.395 0.000 1.086 15 L CA 0.590 55.656 54.840 0.376 0.000 0.778 15 L CB 0.158 42.331 42.059 0.190 0.000 0.928 15 L HN 0.061 nan 8.230 nan 0.000 0.446 16 V N 0.054 120.161 119.914 0.322 0.000 2.444 16 V HA 0.166 4.286 4.120 0.000 0.000 0.294 16 V C -0.714 175.348 176.094 -0.053 0.000 1.022 16 V CA -0.783 61.581 62.300 0.108 0.000 0.850 16 V CB 1.739 33.632 31.823 0.116 0.000 0.992 16 V HN 0.012 nan 8.190 nan 0.000 0.426 17 D N 3.438 123.481 120.400 -0.595 0.000 2.470 17 D HA 0.079 4.719 4.640 0.000 0.000 0.226 17 D C 1.211 177.532 176.300 0.035 0.000 1.196 17 D CA 0.107 53.767 54.000 -0.567 0.000 0.979 17 D CB 0.769 40.961 40.800 -1.014 0.000 1.059 17 D HN 0.615 nan 8.370 nan 0.000 0.515 18 S N 0.657 116.562 115.700 0.341 0.000 2.605 18 S HA -0.064 4.406 4.470 0.000 0.000 0.217 18 S C 1.875 176.644 174.600 0.282 0.000 0.958 18 S CA 0.130 58.514 58.200 0.306 0.000 0.919 18 S CB -0.064 63.358 63.200 0.370 0.000 0.780 18 S HN 0.346 nan 8.310 nan 0.000 0.507 19 S N 2.833 118.688 115.700 0.258 0.000 2.370 19 S HA -0.111 4.359 4.470 0.000 0.000 0.226 19 S C 1.710 176.379 174.600 0.115 0.000 1.033 19 S CA 0.997 59.215 58.200 0.031 0.000 1.011 19 S CB -0.922 62.240 63.200 -0.064 0.000 0.852 19 S HN 0.557 nan 8.310 nan 0.000 0.457 20 I N 2.426 123.068 120.570 0.119 0.000 2.163 20 I HA -0.093 4.077 4.170 0.000 0.000 0.243 20 I C 2.975 179.208 176.117 0.194 0.000 1.085 20 I CA 1.382 62.755 61.300 0.121 0.000 1.347 20 I CB -1.112 36.938 38.000 0.083 0.000 1.044 20 I HN 0.492 nan 8.210 nan 0.000 0.408 21 G N 0.891 109.813 108.800 0.204 0.000 2.408 21 G HA2 -0.149 3.812 3.960 0.000 0.000 0.217 21 G HA3 -0.149 3.812 3.960 0.000 0.000 0.217 21 G C 1.705 176.819 174.900 0.356 0.000 1.150 21 G CA 0.515 45.767 45.100 0.253 0.000 0.776 21 G HN 0.312 nan 8.290 nan 0.000 0.542 22 I N -0.319 120.476 120.570 0.376 0.000 2.202 22 I HA -0.181 3.989 4.170 0.000 0.000 0.242 22 I C 2.569 178.892 176.117 0.343 0.000 1.091 22 I CA 1.218 62.713 61.300 0.325 0.000 1.368 22 I CB -0.424 37.744 38.000 0.280 0.000 1.058 22 I HN 0.199 nan 8.210 nan 0.000 0.410 23 H N 1.819 121.031 119.070 0.236 0.000 2.319 23 H HA -0.192 4.365 4.556 0.000 0.000 0.299 23 H C 1.930 177.354 175.328 0.160 0.000 1.092 23 H CA 2.122 58.310 56.048 0.235 0.000 1.302 23 H CB -0.037 29.797 29.762 0.118 0.000 1.373 23 H HN 0.290 nan 8.280 nan 0.000 0.497 24 N N 0.655 119.470 118.700 0.192 0.000 2.166 24 N HA -0.106 4.635 4.740 0.000 0.000 0.186 24 N C 2.093 177.258 175.510 -0.576 0.000 1.019 24 N CA 1.289 54.273 53.050 -0.110 0.000 0.856 24 N CB -0.643 37.817 38.487 -0.046 0.000 0.993 24 N HN 0.442 nan 8.380 nan 0.000 0.426 25 A N 0.275 122.804 122.820 -0.486 0.000 1.902 25 A HA -0.087 4.234 4.320 0.000 0.000 0.217 25 A C 2.107 179.464 177.584 -0.378 0.000 1.181 25 A CA 1.014 52.657 52.037 -0.658 0.000 0.623 25 A CB -0.987 17.417 19.000 -0.994 0.000 0.818 25 A HN 0.235 nan 8.150 nan 0.000 0.443 26 F N 0.880 120.814 119.950 -0.027 0.000 2.102 26 F HA -0.210 4.317 4.527 0.000 0.000 0.298 26 F C 3.049 178.763 175.800 -0.144 0.000 1.105 26 F CA 1.977 59.981 58.000 0.007 0.000 1.239 26 F CB -0.510 38.564 39.000 0.124 0.000 0.991 26 F HN 0.395 nan 8.300 nan 0.000 0.474 27 T N -2.673 111.952 114.554 0.118 0.000 2.904 27 T HA -0.270 4.080 4.350 0.000 0.000 0.267 27 T C 1.783 176.527 174.700 0.073 0.000 1.059 27 T CA 1.152 63.348 62.100 0.161 0.000 1.137 27 T CB -1.115 67.799 68.868 0.076 0.000 0.879 27 T HN 0.378 nan 8.240 nan 0.000 0.467 28 Y N 2.734 122.926 120.300 -0.180 0.000 2.165 28 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 28 Y C 2.534 178.386 175.900 -0.079 0.000 1.155 28 Y CA 1.904 59.904 58.100 -0.168 0.000 1.164 28 Y CB -0.904 37.342 38.460 -0.356 0.000 0.978 28 Y HN 0.238 nan 8.280 nan 0.000 0.513 29 T N 0.678 115.142 114.554 -0.150 0.000 2.674 29 T HA -0.177 4.174 4.350 0.000 0.000 0.265 29 T C 1.571 176.136 174.700 -0.225 0.000 1.039 29 T CA 1.841 63.800 62.100 -0.236 0.000 1.150 29 T CB -0.681 68.094 68.868 -0.155 0.000 0.864 29 T HN 0.254 nan 8.240 nan 0.000 0.427 30 F N 1.783 121.783 119.950 0.083 0.000 2.171 30 F HA 0.030 4.557 4.527 0.000 0.000 0.300 30 F C 2.337 178.118 175.800 -0.033 0.000 1.090 30 F CA 0.587 58.618 58.000 0.053 0.000 1.293 30 F CB -0.679 38.386 39.000 0.108 0.000 1.013 30 F HN 0.104 nan 8.300 nan 0.000 0.486 31 K N 0.468 120.914 120.400 0.077 0.000 2.032 31 K HA -0.213 4.108 4.320 0.000 0.000 0.209 31 K C 1.936 178.469 176.600 -0.112 0.000 1.048 31 K CA 1.782 58.054 56.287 -0.025 0.000 0.927 31 K CB -0.102 32.362 32.500 -0.060 0.000 0.712 31 K HN 0.089 nan 8.250 nan 0.000 0.441 32 E N 0.792 120.834 120.200 -0.264 0.000 2.150 32 E HA -0.124 4.226 4.350 0.000 0.000 0.193 32 E C 2.029 178.559 176.600 -0.118 0.000 0.985 32 E CA 0.876 57.124 56.400 -0.253 0.000 0.814 32 E CB -0.054 29.400 29.700 -0.409 0.000 0.752 32 E HN 0.430 nan 8.360 nan 0.000 0.466 33 L N -0.353 120.827 121.223 -0.072 0.000 2.478 33 L HA 0.088 4.428 4.340 0.000 0.000 0.223 33 L C 1.154 178.036 176.870 0.019 0.000 1.140 33 L CA 0.476 55.307 54.840 -0.015 0.000 0.842 33 L CB -0.307 41.764 42.059 0.020 0.000 0.953 33 L HN 0.190 nan 8.230 nan 0.000 0.452 34 G N 1.318 110.132 108.800 0.023 0.000 2.225 34 G HA2 -0.216 3.744 3.960 0.000 0.000 0.264 34 G HA3 -0.216 3.744 3.960 0.000 0.000 0.264 34 G C 0.012 174.938 174.900 0.043 0.000 1.060 34 G CA 0.290 45.406 45.100 0.026 0.000 0.833 34 G HN 0.289 nan 8.290 nan 0.000 0.498 35 V N -3.270 116.692 119.914 0.081 0.000 2.823 35 V HA 0.916 5.037 4.120 0.000 0.000 0.312 35 V C -2.078 174.033 176.094 0.028 0.000 1.072 35 V CA -2.995 59.340 62.300 0.059 0.000 0.937 35 V CB 2.035 33.911 31.823 0.088 0.000 1.013 35 V HN 0.063 nan 8.190 nan 0.000 0.430 36 P HA 0.195 nan 4.420 nan 0.000 0.268 36 P C -0.075 177.111 177.300 -0.189 0.000 1.205 36 P CA 0.366 63.426 63.100 -0.066 0.000 0.771 36 P CB 0.613 32.272 31.700 -0.068 0.000 0.858 37 S N 3.341 118.970 115.700 -0.118 0.000 2.549 37 S HA 0.297 4.767 4.470 0.000 0.000 0.279 37 S C -1.975 172.482 174.600 -0.238 0.000 1.321 37 S CA -1.124 56.956 58.200 -0.200 0.000 1.054 37 S CB -0.590 62.645 63.200 0.058 0.000 0.899 37 S HN 0.208 nan 8.310 nan 0.000 0.497 38 P HA 0.151 nan 4.420 nan 0.000 0.270 38 P C -0.662 176.553 177.300 -0.142 0.000 1.227 38 P CA -0.381 62.581 63.100 -0.231 0.000 0.788 38 P CB 0.254 31.788 31.700 -0.277 0.000 0.926 39 D N -0.463 119.865 120.400 -0.120 0.000 2.371 39 D HA 0.190 4.830 4.640 0.000 0.000 0.242 39 D C 1.061 177.327 176.300 -0.057 0.000 1.218 39 D CA -0.334 53.629 54.000 -0.061 0.000 0.945 39 D CB -0.019 40.750 40.800 -0.053 0.000 1.137 39 D HN 0.267 nan 8.370 nan 0.000 0.464 40 A N 0.287 123.119 122.820 0.019 0.000 1.940 40 A HA -0.237 4.083 4.320 0.000 0.000 0.219 40 A C 2.025 179.582 177.584 -0.046 0.000 1.176 40 A CA 1.963 54.031 52.037 0.052 0.000 0.631 40 A CB -0.845 18.171 19.000 0.027 0.000 0.814 40 A HN 0.670 nan 8.150 nan 0.000 0.446 41 K N -0.982 119.375 120.400 -0.072 0.000 2.026 41 K HA -0.135 4.185 4.320 0.000 0.000 0.208 41 K C 2.119 178.605 176.600 -0.190 0.000 1.048 41 K CA 1.867 58.097 56.287 -0.095 0.000 0.929 41 K CB -0.362 32.098 32.500 -0.066 0.000 0.713 41 K HN 0.469 nan 8.250 nan 0.000 0.439 42 T N 1.631 116.030 114.554 -0.259 0.000 2.665 42 T HA -0.168 4.182 4.350 0.000 0.000 0.268 42 T C 1.820 175.980 174.700 -0.899 0.000 1.035 42 T CA 1.738 63.556 62.100 -0.471 0.000 1.151 42 T CB -0.210 68.411 68.868 -0.412 0.000 0.862 42 T HN 0.206 nan 8.240 nan 0.000 0.438 43 I N 0.431 120.558 120.570 -0.738 0.000 2.394 43 I HA -0.136 4.034 4.170 0.000 0.000 0.251 43 I C 2.781 178.630 176.117 -0.448 0.000 1.136 43 I CA 1.070 61.889 61.300 -0.802 0.000 1.425 43 I CB -0.355 37.433 38.000 -0.353 0.000 1.079 43 I HN 0.130 nan 8.210 nan 0.000 0.425 44 R N 0.704 121.050 120.500 -0.257 0.000 2.105 44 R HA -0.153 4.187 4.340 0.000 0.000 0.239 44 R C 2.350 178.577 176.300 -0.122 0.000 1.135 44 R CA 1.556 57.562 56.100 -0.157 0.000 0.967 44 R CB -0.690 29.563 30.300 -0.078 0.000 0.861 44 R HN 0.466 nan 8.270 nan 0.000 0.442 45 G N 0.432 109.117 108.800 -0.192 0.000 2.471 45 G HA2 -0.140 3.821 3.960 0.000 0.000 0.219 45 G HA3 -0.140 3.821 3.960 0.000 0.000 0.219 45 G C 0.392 175.355 174.900 0.105 0.000 1.125 45 G CA 0.257 45.320 45.100 -0.061 0.000 0.775 45 G HN 0.013 nan 8.290 nan 0.000 0.548 49 P HA 0.400 nan 4.420 nan 0.000 0.270 49 P C -2.562 174.547 177.300 -0.319 0.000 1.223 49 P CA -0.875 62.018 63.100 -0.345 0.000 0.785 49 P CB 0.138 31.880 31.700 0.069 0.000 0.923 50 P HA -0.003 nan 4.420 nan 0.000 0.266 50 P C 0.863 178.053 177.300 -0.183 0.000 1.195 50 P CA -0.161 62.822 63.100 -0.195 0.000 0.768 50 P CB 0.300 31.937 31.700 -0.105 0.000 0.838 51 L N 3.393 124.490 121.223 -0.210 0.000 2.013 51 L HA -0.242 4.098 4.340 0.000 0.000 0.212 51 L C 1.902 178.682 176.870 -0.151 0.000 1.073 51 L CA 2.098 56.769 54.840 -0.283 0.000 0.753 51 L CB -1.091 40.760 42.059 -0.347 0.000 0.890 51 L HN 0.378 nan 8.230 nan 0.000 0.432 52 E N -1.429 118.747 120.200 -0.041 0.000 2.118 52 E HA -0.211 4.139 4.350 0.000 0.000 0.195 52 E C 2.402 179.003 176.600 0.001 0.000 0.992 52 E CA 1.384 57.808 56.400 0.039 0.000 0.804 52 E CB -0.402 29.311 29.700 0.022 0.000 0.741 52 E HN 0.441 nan 8.360 nan 0.000 0.458 53 S N -0.392 115.276 115.700 -0.054 0.000 2.368 53 S HA -0.160 4.310 4.470 0.000 0.000 0.225 53 S C 2.056 176.568 174.600 -0.147 0.000 1.030 53 S CA 1.419 59.584 58.200 -0.058 0.000 0.999 53 S CB -0.233 62.950 63.200 -0.028 0.000 0.844 53 S HN 0.200 nan 8.310 nan 0.000 0.459 54 S N 0.693 116.199 115.700 -0.323 0.000 2.353 54 S HA -0.039 4.431 4.470 0.000 0.000 0.222 54 S C 1.513 175.692 174.600 -0.702 0.000 1.035 54 S CA 1.574 59.307 58.200 -0.778 0.000 1.025 54 S CB -0.668 61.777 63.200 -1.259 0.000 0.902 54 S HN 0.646 nan 8.310 nan 0.000 0.440 55 F N 1.727 121.481 119.950 -0.327 0.000 2.216 55 F HA -0.138 4.390 4.527 0.000 0.000 0.300 55 F C 2.571 178.330 175.800 -0.068 0.000 1.085 55 F CA 0.553 58.477 58.000 -0.127 0.000 1.326 55 F CB -0.359 38.608 39.000 -0.054 0.000 1.027 55 F HN 0.202 nan 8.300 nan 0.000 0.497 56 A N 0.134 123.009 122.820 0.092 0.000 1.978 56 A HA -0.243 4.077 4.320 0.000 0.000 0.220 56 A C 2.199 179.809 177.584 0.043 0.000 1.170 56 A CA 2.107 54.179 52.037 0.059 0.000 0.636 56 A CB -1.392 17.626 19.000 0.031 0.000 0.810 56 A HN 0.442 nan 8.150 nan 0.000 0.448 57 T N -3.265 111.292 114.554 0.006 0.000 2.962 57 T HA -0.141 4.210 4.350 0.000 0.000 0.270 57 T C 1.389 176.132 174.700 0.072 0.000 1.088 57 T CA 1.552 63.675 62.100 0.038 0.000 1.127 57 T CB -1.018 67.887 68.868 0.061 0.000 0.883 57 T HN 1.010 nan 8.240 nan 0.000 0.493 58 C N -0.632 118.731 119.300 0.104 0.000 3.911 58 C HA 0.693 5.153 4.460 0.000 0.000 0.318 58 C C 0.037 175.107 174.990 0.133 0.000 1.643 58 C CA -1.269 57.815 59.018 0.109 0.000 1.845 58 C CB -0.884 26.921 27.740 0.108 0.000 2.981 58 C HN 0.446 nan 8.230 nan 0.000 0.656 59 L N 1.262 122.578 121.223 0.154 0.000 2.333 59 L HA 0.549 4.889 4.340 0.000 0.000 0.263 59 L C 0.014 176.927 176.870 0.071 0.000 1.014 59 L CA -0.257 54.659 54.840 0.127 0.000 0.820 59 L CB 1.986 44.136 42.059 0.152 0.000 1.352 59 L HN -0.008 nan 8.230 nan 0.000 0.421 60 S N 0.424 116.151 115.700 0.045 0.000 2.562 60 S HA 0.016 4.486 4.470 0.000 0.000 0.281 60 S C 0.979 175.591 174.600 0.020 0.000 1.333 60 S CA -0.311 57.905 58.200 0.027 0.000 1.052 60 S CB 1.155 64.364 63.200 0.016 0.000 0.884 60 S HN 0.609 nan 8.310 nan 0.000 0.506 61 K N 2.264 122.674 120.400 0.018 0.000 2.074 61 K HA -0.217 4.103 4.320 0.000 0.000 0.209 61 K C 1.389 177.990 176.600 0.001 0.000 1.048 61 K CA 1.970 58.265 56.287 0.013 0.000 0.926 61 K CB -0.312 32.196 32.500 0.013 0.000 0.713 61 K HN 0.823 nan 8.250 nan 0.000 0.444 62 D N -0.233 120.166 120.400 -0.002 0.000 2.309 62 D HA -0.203 4.437 4.640 0.000 0.000 0.212 62 D C 1.243 177.529 176.300 -0.022 0.000 0.968 62 D CA 0.943 54.937 54.000 -0.010 0.000 0.882 62 D CB -0.042 40.754 40.800 -0.007 0.000 0.918 62 D HN 0.435 nan 8.370 nan 0.000 0.503 63 Q N -0.544 119.239 119.800 -0.028 0.000 2.282 63 Q HA 0.081 4.421 4.340 0.000 0.000 0.206 63 Q C 1.899 177.834 176.000 -0.109 0.000 0.878 63 Q CA -0.402 55.366 55.803 -0.058 0.000 0.944 63 Q CB 0.549 29.258 28.738 -0.048 0.000 1.100 63 Q HN 0.234 nan 8.270 nan 0.000 0.509 64 I N 0.251 120.775 120.570 -0.077 0.000 2.179 64 I HA -0.253 3.917 4.170 0.000 0.000 0.242 64 I C 2.378 178.416 176.117 -0.132 0.000 1.088 64 I CA 1.330 62.572 61.300 -0.097 0.000 1.357 64 I CB -1.433 36.565 38.000 -0.003 0.000 1.051 64 I HN 0.113 nan 8.210 nan 0.000 0.409 65 S N 0.120 115.773 115.700 -0.079 0.000 2.359 65 S HA -0.260 4.210 4.470 0.000 0.000 0.224 65 S C 2.076 176.621 174.600 -0.091 0.000 1.035 65 S CA 1.868 60.030 58.200 -0.064 0.000 1.018 65 S CB -0.221 62.956 63.200 -0.037 0.000 0.876 65 S HN 0.526 nan 8.310 nan 0.000 0.448 66 E N 0.356 120.492 120.200 -0.107 0.000 2.051 66 E HA -0.133 4.217 4.350 0.000 0.000 0.192 66 E C 2.170 178.657 176.600 -0.188 0.000 0.991 66 E CA 1.075 57.408 56.400 -0.113 0.000 0.799 66 E CB -0.452 29.189 29.700 -0.098 0.000 0.748 66 E HN 0.589 nan 8.360 nan 0.000 0.449 67 A N 0.701 123.315 122.820 -0.344 0.000 1.883 67 A HA -0.181 4.139 4.320 0.000 0.000 0.217 67 A C 2.451 179.711 177.584 -0.540 0.000 1.186 67 A CA 1.782 53.403 52.037 -0.694 0.000 0.624 67 A CB -0.900 17.272 19.000 -1.380 0.000 0.822 67 A HN 0.244 nan 8.150 nan 0.000 0.444 68 V N 0.081 119.808 119.914 -0.311 0.000 2.332 68 V HA -0.343 3.777 4.120 0.000 0.000 0.248 68 V C 2.748 178.870 176.094 0.047 0.000 1.055 68 V CA 2.411 64.703 62.300 -0.014 0.000 1.038 68 V CB -0.878 30.950 31.823 0.008 0.000 0.651 68 V HN 0.790 nan 8.190 nan 0.000 0.450 69 Q N -0.266 119.532 119.800 -0.003 0.000 2.061 69 Q HA -0.230 4.111 4.340 0.000 0.000 0.204 69 Q C 2.236 178.280 176.000 0.074 0.000 0.984 69 Q CA 2.308 58.130 55.803 0.032 0.000 0.846 69 Q CB -0.201 28.540 28.738 0.005 0.000 0.902 69 Q HN 0.649 nan 8.270 nan 0.000 0.421 70 I N -0.218 120.383 120.570 0.052 0.000 2.179 70 I HA -0.282 3.888 4.170 0.000 0.000 0.242 70 I C 2.260 178.510 176.117 0.221 0.000 1.088 70 I CA 1.317 62.690 61.300 0.122 0.000 1.357 70 I CB -0.460 37.560 38.000 0.032 0.000 1.051 70 I HN 0.329 nan 8.210 nan 0.000 0.409 71 Y N 2.042 122.377 120.300 0.060 0.000 2.102 71 Y HA -0.329 4.221 4.550 0.000 0.000 0.280 71 Y C 2.750 178.718 175.900 0.114 0.000 1.178 71 Y CA 1.747 59.895 58.100 0.079 0.000 1.146 71 Y CB -0.149 38.339 38.460 0.047 0.000 0.968 71 Y HN -0.009 nan 8.280 nan 0.000 0.504 72 R N -0.177 120.523 120.500 0.334 0.000 2.115 72 R HA -0.137 4.204 4.340 0.000 0.000 0.230 72 R C 2.618 178.991 176.300 0.122 0.000 1.111 72 R CA 1.314 57.557 56.100 0.240 0.000 0.976 72 R CB -0.630 29.783 30.300 0.188 0.000 0.870 72 R HN 0.523 nan 8.270 nan 0.000 0.445 73 S N 0.068 115.830 115.700 0.105 0.000 2.399 73 S HA -0.218 4.252 4.470 0.000 0.000 0.231 73 S C 1.910 176.486 174.600 -0.041 0.000 1.022 73 S CA 0.900 59.128 58.200 0.048 0.000 0.983 73 S CB -0.410 62.846 63.200 0.092 0.000 0.803 73 S HN 0.490 nan 8.310 nan 0.000 0.480 74 Y N 0.253 120.446 120.300 -0.177 0.000 2.243 74 Y HA 0.042 4.592 4.550 0.000 0.000 0.293 74 Y C 2.310 178.061 175.900 -0.248 0.000 1.124 74 Y CA 1.255 59.155 58.100 -0.333 0.000 1.159 74 Y CB -0.560 37.649 38.460 -0.418 0.000 1.008 74 Y HN 0.283 nan 8.280 nan 0.000 0.527 75 Y N 1.239 121.450 120.300 -0.147 0.000 2.145 75 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 75 Y C 2.248 178.031 175.900 -0.194 0.000 1.145 75 Y CA 1.872 59.864 58.100 -0.180 0.000 1.148 75 Y CB -0.178 38.146 38.460 -0.226 0.000 0.981 75 Y HN -0.072 nan 8.280 nan 0.000 0.507 76 K N -0.158 120.193 120.400 -0.081 0.000 2.057 76 K HA -0.102 4.218 4.320 0.000 0.000 0.207 76 K C 2.175 178.650 176.600 -0.209 0.000 1.049 76 K CA 1.301 57.512 56.287 -0.126 0.000 0.931 76 K CB -0.738 31.748 32.500 -0.023 0.000 0.714 76 K HN 0.406 nan 8.250 nan 0.000 0.440 77 A N 0.517 123.210 122.820 -0.213 0.000 2.030 77 A HA -0.004 4.317 4.320 0.000 0.000 0.215 77 A C 1.773 179.259 177.584 -0.163 0.000 1.164 77 A CA 1.083 53.026 52.037 -0.157 0.000 0.697 77 A CB 0.185 19.073 19.000 -0.187 0.000 0.827 77 A HN 0.201 nan 8.150 nan 0.000 0.457 78 K N -2.569 117.573 120.400 -0.429 0.000 2.735 78 K HA 0.134 4.454 4.320 0.000 0.000 0.197 78 K C 1.974 178.303 176.600 -0.451 0.000 1.468 78 K CA 0.529 56.530 56.287 -0.478 0.000 1.109 78 K CB -0.054 31.828 32.500 -1.031 0.000 1.732 78 K HN 0.257 nan 8.250 nan 0.000 0.541 79 G N 2.124 110.553 108.800 -0.618 0.000 2.422 79 G HA2 -0.241 3.720 3.960 0.000 0.000 0.218 79 G HA3 -0.241 3.720 3.960 0.000 0.000 0.218 79 G C 1.405 175.824 174.900 -0.802 0.000 1.146 79 G CA 0.628 45.475 45.100 -0.422 0.000 0.769 79 G HN 0.212 nan 8.290 nan 0.000 0.547 80 I N -0.643 119.169 120.570 -1.265 0.000 2.335 80 I HA -0.166 4.005 4.170 0.000 0.000 0.251 80 I C 2.049 177.788 176.117 -0.629 0.000 1.129 80 I CA 1.117 61.794 61.300 -1.038 0.000 1.402 80 I CB 0.093 37.516 38.000 -0.962 0.000 1.069 80 I HN 0.330 nan 8.210 nan 0.000 0.424 81 Y N 0.466 120.619 120.300 -0.246 0.000 2.523 81 Y HA 0.081 4.631 4.550 0.000 0.000 0.279 81 Y C 0.900 176.749 175.900 -0.084 0.000 1.139 81 Y CA -0.061 57.958 58.100 -0.134 0.000 1.296 81 Y CB -0.006 38.372 38.460 -0.137 0.000 1.045 81 Y HN 0.131 nan 8.280 nan 0.000 0.538 82 E N 1.387 121.599 120.200 0.021 0.000 2.028 82 E HA 0.498 4.848 4.350 0.000 0.000 0.275 82 E C -0.493 176.143 176.600 0.059 0.000 1.171 82 E CA -0.309 56.124 56.400 0.055 0.000 1.186 82 E CB 0.066 29.817 29.700 0.086 0.000 1.256 82 E HN 0.279 nan 8.360 nan 0.000 0.474 83 A N 2.744 125.593 122.820 0.049 0.000 2.605 83 A HA 0.512 4.832 4.320 0.000 0.000 0.294 83 A C -1.452 176.144 177.584 0.020 0.000 1.062 83 A CA -0.932 51.133 52.037 0.046 0.000 0.682 83 A CB 1.667 20.701 19.000 0.057 0.000 1.278 83 A HN 0.355 nan 8.150 nan 0.000 0.410 84 Q N 1.362 121.148 119.800 -0.023 0.000 2.426 84 Q HA 0.655 4.996 4.340 0.000 0.000 0.278 84 Q C -1.585 174.352 176.000 -0.105 0.000 1.007 84 Q CA -0.909 54.869 55.803 -0.041 0.000 0.850 84 Q CB 1.137 29.851 28.738 -0.040 0.000 1.427 84 Q HN 0.655 nan 8.270 nan 0.000 0.391 85 L N 1.805 122.999 121.223 -0.049 0.000 2.483 85 L HA 0.197 4.537 4.340 0.000 0.000 0.276 85 L C 0.038 176.849 176.870 -0.098 0.000 1.213 85 L CA -0.188 54.629 54.840 -0.038 0.000 0.843 85 L CB -0.050 42.023 42.059 0.024 0.000 1.107 85 L HN 0.590 nan 8.230 nan 0.000 0.487 86 F N 2.023 121.981 119.950 0.013 0.000 2.490 86 F HA 0.166 4.693 4.527 0.000 0.000 0.336 86 F C -1.492 174.224 175.800 -0.140 0.000 1.178 86 F CA -1.419 56.545 58.000 -0.060 0.000 1.301 86 F CB -0.408 38.510 39.000 -0.136 0.000 1.175 86 F HN 0.285 nan 8.300 nan 0.000 0.593 87 P HA -0.008 nan 4.420 nan 0.000 0.267 87 P C -0.423 176.795 177.300 -0.136 0.000 1.200 87 P CA 0.406 63.482 63.100 -0.041 0.000 0.772 87 P CB 0.443 32.121 31.700 -0.036 0.000 0.855 88 Q N 0.248 119.981 119.800 -0.111 0.000 2.305 88 Q HA -0.197 4.143 4.340 0.000 0.000 0.203 88 Q C 1.185 177.086 176.000 -0.165 0.000 0.663 88 Q CA 0.876 56.595 55.803 -0.140 0.000 1.389 88 Q CB -1.987 26.644 28.738 -0.179 0.000 1.566 88 Q HN 0.474 nan 8.270 nan 0.000 0.755 89 I N 0.349 120.833 120.570 -0.144 0.000 2.226 89 I HA -0.194 3.976 4.170 0.000 0.000 0.245 89 I C 2.388 178.390 176.117 -0.192 0.000 1.100 89 I CA 1.001 62.220 61.300 -0.136 0.000 1.374 89 I CB -0.764 37.217 38.000 -0.032 0.000 1.057 89 I HN 0.208 nan 8.210 nan 0.000 0.413 90 I N 0.844 121.326 120.570 -0.147 0.000 2.163 90 I HA -0.321 3.849 4.170 0.000 0.000 0.243 90 I C 2.377 178.355 176.117 -0.232 0.000 1.085 90 I CA 1.704 62.893 61.300 -0.186 0.000 1.347 90 I CB -1.257 36.737 38.000 -0.010 0.000 1.044 90 I HN 0.237 nan 8.210 nan 0.000 0.408 91 D N 0.927 121.243 120.400 -0.140 0.000 2.116 91 D HA -0.216 4.424 4.640 0.000 0.000 0.193 91 D C 2.128 178.336 176.300 -0.153 0.000 0.998 91 D CA 1.190 55.121 54.000 -0.115 0.000 0.836 91 D CB -0.153 40.600 40.800 -0.079 0.000 0.951 91 D HN 0.192 nan 8.370 nan 0.000 0.449 92 L N 0.223 121.346 121.223 -0.167 0.000 2.017 92 L HA -0.091 4.250 4.340 0.000 0.000 0.208 92 L C 2.285 179.020 176.870 -0.225 0.000 1.073 92 L CA 1.517 56.278 54.840 -0.131 0.000 0.745 92 L CB -0.646 41.369 42.059 -0.074 0.000 0.894 92 L HN 0.144 nan 8.230 nan 0.000 0.432 93 L N -0.722 120.232 121.223 -0.448 0.000 2.017 93 L HA -0.215 4.125 4.340 0.000 0.000 0.208 93 L C 2.544 179.001 176.870 -0.688 0.000 1.073 93 L CA 1.630 56.005 54.840 -0.775 0.000 0.745 93 L CB -0.738 40.457 42.059 -1.441 0.000 0.894 93 L HN 0.340 nan 8.230 nan 0.000 0.432 94 E N -0.221 119.635 120.200 -0.575 0.000 2.070 94 E HA -0.235 4.115 4.350 0.000 0.000 0.197 94 E C 2.189 178.743 176.600 -0.077 0.000 1.004 94 E CA 1.236 57.555 56.400 -0.134 0.000 0.805 94 E CB -0.018 29.679 29.700 -0.004 0.000 0.744 94 E HN 0.409 nan 8.360 nan 0.000 0.451 95 E N 0.620 120.761 120.200 -0.098 0.000 2.028 95 E HA -0.132 4.218 4.350 0.000 0.000 0.191 95 E C 2.322 178.904 176.600 -0.030 0.000 0.988 95 E CA 0.756 57.130 56.400 -0.043 0.000 0.799 95 E CB -0.243 29.440 29.700 -0.028 0.000 0.755 95 E HN 0.294 nan 8.360 nan 0.000 0.447 96 L N 1.366 122.554 121.223 -0.058 0.000 2.056 96 L HA -0.150 4.191 4.340 0.000 0.000 0.207 96 L C 2.626 179.513 176.870 0.027 0.000 1.078 96 L CA 1.409 56.240 54.840 -0.015 0.000 0.749 96 L CB -0.517 41.498 42.059 -0.074 0.000 0.901 96 L HN 0.136 nan 8.230 nan 0.000 0.433 97 S N -0.784 114.885 115.700 -0.052 0.000 2.419 97 S HA -0.169 4.301 4.470 0.000 0.000 0.233 97 S C 2.036 176.635 174.600 -0.002 0.000 1.016 97 S CA 1.138 59.319 58.200 -0.030 0.000 0.974 97 S CB -0.581 62.611 63.200 -0.014 0.000 0.786 97 S HN 0.533 nan 8.310 nan 0.000 0.492 98 S N 0.419 116.117 115.700 -0.003 0.000 2.515 98 S HA 0.153 4.623 4.470 0.000 0.000 0.231 98 S C 1.453 176.019 174.600 -0.058 0.000 0.987 98 S CA 0.652 58.843 58.200 -0.015 0.000 0.936 98 S CB -0.327 62.870 63.200 -0.006 0.000 0.766 98 S HN 0.486 nan 8.310 nan 0.000 0.528 99 S N -0.914 114.735 115.700 -0.086 0.000 2.628 99 S HA 0.429 4.899 4.470 0.000 0.000 0.246 99 S C -0.803 173.496 174.600 -0.502 0.000 1.062 99 S CA -0.484 57.548 58.200 -0.280 0.000 1.028 99 S CB 0.303 63.300 63.200 -0.339 0.000 0.985 99 S HN 0.587 nan 8.310 nan 0.000 0.551 100 Y N 1.477 121.735 120.300 -0.070 0.000 2.534 100 Y HA 0.469 5.021 4.550 0.003 0.000 0.345 100 Y C -2.835 173.029 175.900 -0.060 0.000 1.031 100 Y CA -2.511 55.555 58.100 -0.057 0.000 1.022 100 Y CB 1.198 39.598 38.460 -0.101 0.000 1.292 100 Y HN -0.122 nan 8.280 nan 0.000 0.459 101 P HA 0.234 nan 4.420 nan 0.000 0.276 101 P C -1.055 176.189 177.300 -0.094 0.000 1.230 101 P CA 0.151 63.231 63.100 -0.033 0.000 0.776 101 P CB 1.042 32.772 31.700 0.050 0.000 0.888 102 L N 4.045 125.107 121.223 -0.268 0.000 2.334 102 L HA 0.535 4.876 4.340 0.000 0.000 0.273 102 L C -0.343 176.408 176.870 -0.198 0.000 1.013 102 L CA -0.968 53.857 54.840 -0.026 0.000 0.816 102 L CB 1.148 43.213 42.059 0.010 0.000 1.278 102 L HN 0.348 nan 8.230 nan 0.000 0.431 103 Y N 1.557 122.248 120.300 0.651 0.000 2.477 103 Y HA 0.523 5.073 4.550 0.000 0.000 0.347 103 Y C -0.164 175.906 175.900 0.283 0.000 0.981 103 Y CA -0.646 57.708 58.100 0.422 0.000 1.033 103 Y CB 2.014 40.602 38.460 0.212 0.000 1.245 103 Y HN 0.332 nan 8.280 nan 0.000 0.455 104 I N 2.407 122.994 120.570 0.028 0.000 2.396 104 I HA 0.357 4.527 4.170 0.000 0.000 0.292 104 I C -0.290 175.844 176.117 0.028 0.000 0.999 104 I CA -0.316 60.921 61.300 -0.106 0.000 1.310 104 I CB 1.313 39.044 38.000 -0.448 0.000 1.404 104 I HN 0.697 nan 8.210 nan 0.000 0.496 105 T N 0.901 115.474 114.554 0.032 0.000 2.934 105 T HA 0.433 4.784 4.350 0.000 0.000 0.328 105 T C -0.423 174.293 174.700 0.027 0.000 1.068 105 T CA -0.697 61.401 62.100 -0.004 0.000 1.018 105 T CB 1.159 69.964 68.868 -0.104 0.000 1.009 105 T HN 0.580 nan 8.240 nan 0.000 0.471 106 T N 0.781 115.348 114.554 0.021 0.000 2.901 106 T HA 0.596 4.947 4.350 0.000 0.000 0.293 106 T C 1.110 175.816 174.700 0.010 0.000 1.084 106 T CA -0.147 61.965 62.100 0.020 0.000 1.008 106 T CB 1.801 70.676 68.868 0.011 0.000 1.170 106 T HN 0.691 nan 8.240 nan 0.000 0.509 107 T N -0.159 114.394 114.554 -0.002 0.000 3.086 107 T HA 0.332 4.682 4.350 0.000 0.000 0.250 107 T C 0.680 175.359 174.700 -0.035 0.000 1.074 107 T CA -0.237 61.849 62.100 -0.023 0.000 0.988 107 T CB -0.151 68.690 68.868 -0.044 0.000 0.988 107 T HN 0.506 nan 8.240 nan 0.000 0.530 108 K N 1.935 122.323 120.400 -0.020 0.000 2.469 108 K HA 0.070 4.390 4.320 0.000 0.000 0.274 108 K C -0.522 176.072 176.600 -0.009 0.000 0.983 108 K CA -0.285 55.993 56.287 -0.015 0.000 0.974 108 K CB 0.186 32.692 32.500 0.011 0.000 0.913 108 K HN 0.130 nan 8.250 nan 0.000 0.493 109 D N 2.041 122.437 120.400 -0.006 0.000 2.472 109 D HA -0.059 4.581 4.640 0.000 0.000 0.237 109 D C 0.950 177.252 176.300 0.003 0.000 1.141 109 D CA 0.383 54.382 54.000 -0.001 0.000 0.875 109 D CB 0.908 41.711 40.800 0.006 0.000 1.192 109 D HN 0.532 nan 8.370 nan 0.000 0.450 110 T N 0.957 115.511 114.554 0.000 0.000 2.653 110 T HA -0.225 4.125 4.350 0.000 0.000 0.268 110 T C 2.000 176.696 174.700 -0.006 0.000 1.035 110 T CA 2.123 64.217 62.100 -0.010 0.000 1.154 110 T CB -0.245 68.618 68.868 -0.009 0.000 0.862 110 T HN 0.561 nan 8.240 nan 0.000 0.441 111 S N 1.065 116.768 115.700 0.005 0.000 2.383 111 S HA -0.137 4.333 4.470 0.000 0.000 0.227 111 S C 2.175 176.785 174.600 0.018 0.000 1.026 111 S CA 1.591 59.798 58.200 0.012 0.000 0.981 111 S CB -1.098 62.109 63.200 0.012 0.000 0.818 111 S HN 0.494 nan 8.310 nan 0.000 0.472 112 T N 2.831 117.399 114.554 0.023 0.000 2.746 112 T HA 0.059 4.410 4.350 0.000 0.000 0.267 112 T C 2.240 176.961 174.700 0.034 0.000 1.039 112 T CA 1.437 63.558 62.100 0.036 0.000 1.142 112 T CB -0.867 68.045 68.868 0.072 0.000 0.866 112 T HN 0.635 nan 8.240 nan 0.000 0.444 113 A N 1.551 124.384 122.820 0.021 0.000 1.902 113 A HA -0.162 4.158 4.320 0.000 0.000 0.217 113 A C 2.367 179.952 177.584 0.002 0.000 1.181 113 A CA 1.343 53.380 52.037 0.001 0.000 0.623 113 A CB -0.599 18.382 19.000 -0.032 0.000 0.818 113 A HN 0.494 nan 8.150 nan 0.000 0.443 114 Q N 0.142 119.952 119.800 0.018 0.000 2.084 114 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 114 Q C 0.182 176.256 176.000 0.124 0.000 0.978 114 Q CA 0.945 56.804 55.803 0.094 0.000 0.844 114 Q CB -0.398 28.399 28.738 0.100 0.000 0.898 114 Q HN 0.602 nan 8.270 nan 0.000 0.426 118 K N 0.754 121.280 120.400 0.210 0.000 2.057 118 K HA -0.134 4.187 4.320 0.000 0.000 0.207 118 K C 1.603 178.268 176.600 0.107 0.000 1.049 118 K CA 1.921 58.292 56.287 0.140 0.000 0.931 118 K CB -0.163 32.353 32.500 0.027 0.000 0.714 118 K HN 0.457 nan 8.250 nan 0.000 0.440 119 N N 0.634 119.394 118.700 0.100 0.000 2.149 119 N HA -0.165 4.575 4.740 0.000 0.000 0.188 119 N C 1.257 176.828 175.510 0.102 0.000 1.019 119 N CA 1.148 54.261 53.050 0.104 0.000 0.857 119 N CB -0.063 38.497 38.487 0.121 0.000 0.997 119 N HN 0.223 nan 8.380 nan 0.000 0.426 120 L N 0.604 121.893 121.223 0.111 0.000 2.628 120 L HA 0.166 4.506 4.340 0.000 0.000 0.229 120 L C -0.134 176.822 176.870 0.143 0.000 1.137 120 L CA 0.103 55.010 54.840 0.111 0.000 0.909 120 L CB -0.160 41.960 42.059 0.100 0.000 1.137 120 L HN 0.117 nan 8.230 nan 0.000 0.470 121 E N -0.128 120.170 120.200 0.163 0.000 2.868 121 E HA -0.254 4.096 4.350 0.000 0.000 0.278 121 E C 0.855 177.643 176.600 0.314 0.000 1.009 121 E CA 0.856 57.380 56.400 0.207 0.000 0.856 121 E CB -1.745 28.049 29.700 0.157 0.000 1.428 121 E HN 0.751 nan 8.360 nan 0.000 0.423 122 I N -3.789 116.962 120.570 0.301 0.000 4.227 122 I HA 0.129 4.299 4.170 0.000 0.000 0.334 122 I C 2.137 178.464 176.117 0.350 0.000 1.341 122 I CA -0.332 61.182 61.300 0.356 0.000 1.123 122 I CB -0.055 38.170 38.000 0.375 0.000 1.097 122 I HN 0.055 nan 8.210 nan 0.000 0.399 123 H N 3.717 122.928 119.070 0.235 0.000 2.390 123 H HA -0.259 4.297 4.556 0.000 0.000 0.298 123 H C 1.996 177.425 175.328 0.169 0.000 1.106 123 H CA 2.484 58.673 56.048 0.236 0.000 1.297 123 H CB -0.341 29.504 29.762 0.138 0.000 1.375 123 H HN 0.701 nan 8.280 nan 0.000 0.509 124 H N -1.402 117.748 119.070 0.134 0.000 2.545 124 H HA -0.082 4.474 4.556 -0.000 0.000 0.282 124 H C 1.359 176.521 175.328 -0.277 0.000 1.020 124 H CA 0.616 56.617 56.048 -0.077 0.000 1.243 124 H CB -0.955 28.669 29.762 -0.229 0.000 1.377 124 H HN 0.256 nan 8.280 nan 0.000 0.581 125 F N 0.628 120.200 119.950 -0.630 0.000 2.710 125 F HA 0.176 4.702 4.527 -0.000 0.000 0.298 125 F C 0.236 175.522 175.800 -0.857 0.000 1.137 125 F CA 0.014 57.534 58.000 -0.800 0.000 1.444 125 F CB -0.085 38.251 39.000 -1.106 0.000 1.111 125 F HN -0.044 nan 8.300 nan 0.000 0.580 126 F N -0.149 119.742 119.950 -0.098 0.000 2.450 126 F HA 0.302 4.829 4.527 0.001 0.000 0.332 126 F C 0.998 176.683 175.800 -0.192 0.000 1.093 126 F CA -1.061 56.832 58.000 -0.178 0.000 1.003 126 F CB 0.759 39.640 39.000 -0.197 0.000 1.151 126 F HN -0.281 nan 8.300 nan 0.000 0.474 127 D N 1.052 121.361 120.400 -0.152 0.000 2.349 127 D HA 0.248 4.888 4.640 0.000 0.000 0.215 127 D C 0.604 176.996 176.300 0.154 0.000 1.016 127 D CA 0.521 54.471 54.000 -0.083 0.000 0.870 127 D CB 0.535 41.201 40.800 -0.224 0.000 0.917 127 D HN 0.644 nan 8.370 nan 0.000 0.524 128 G N -0.146 108.771 108.800 0.195 0.000 2.655 128 G HA2 0.519 4.480 3.960 0.000 0.000 0.296 128 G HA3 0.519 4.480 3.960 0.000 0.000 0.296 128 G C -1.550 173.314 174.900 -0.060 0.000 1.485 128 G CA -0.700 44.523 45.100 0.204 0.000 0.869 128 G HN 0.009 nan 8.290 nan 0.000 0.540 129 I N 1.166 121.450 120.570 -0.476 0.000 2.468 129 I HA 0.365 4.535 4.170 0.000 0.000 0.285 129 I C -1.362 174.380 176.117 -0.624 0.000 1.039 129 I CA -0.753 60.294 61.300 -0.422 0.000 1.074 129 I CB 2.029 39.822 38.000 -0.345 0.000 1.228 129 I HN 0.407 nan 8.210 nan 0.000 0.436 130 Y N 4.317 124.584 120.300 -0.055 0.000 2.331 130 Y HA 0.717 5.267 4.550 -0.000 0.000 0.334 130 Y C 0.608 176.471 175.900 -0.061 0.000 0.960 130 Y CA -0.609 57.458 58.100 -0.055 0.000 1.130 130 Y CB 2.130 40.535 38.460 -0.090 0.000 1.164 130 Y HN 0.585 nan 8.280 nan 0.000 0.458 131 G N 0.459 109.298 108.800 0.066 0.000 3.211 131 G HA2 0.526 4.486 3.960 0.000 0.000 0.262 131 G HA3 0.526 4.486 3.960 0.000 0.000 0.262 131 G C -0.804 174.112 174.900 0.027 0.000 1.352 131 G CA -1.079 44.038 45.100 0.028 0.000 1.004 131 G HN 0.574 nan 8.290 nan 0.000 0.559 132 S N -1.001 114.699 115.700 -0.000 0.000 2.585 132 S HA 0.658 5.128 4.470 0.000 0.000 0.273 132 S C 0.242 174.833 174.600 -0.015 0.000 1.339 132 S CA 0.538 58.726 58.200 -0.020 0.000 1.028 132 S CB 1.144 64.316 63.200 -0.047 0.000 0.906 132 S HN 1.994 nan 8.310 nan 0.000 0.528 133 S N 0.352 116.036 115.700 -0.027 0.000 2.656 133 S HA 0.507 4.978 4.470 0.000 0.000 0.265 133 S C -2.918 171.663 174.600 -0.032 0.000 1.132 133 S CA -1.041 57.148 58.200 -0.017 0.000 0.819 133 S CB 0.518 63.722 63.200 0.007 0.000 1.119 133 S HN 0.389 nan 8.310 nan 0.000 0.476 134 P HA 0.040 nan 4.420 nan 0.000 0.217 134 P C 1.304 178.589 177.300 -0.024 0.000 1.150 134 P CA 1.145 64.228 63.100 -0.028 0.000 0.832 134 P CB 0.036 31.726 31.700 -0.016 0.000 0.787 135 E N -0.404 119.789 120.200 -0.012 0.000 2.204 135 E HA -0.087 4.263 4.350 0.000 0.000 0.195 135 E C 0.171 176.767 176.600 -0.007 0.000 0.990 135 E CA 0.729 57.126 56.400 -0.006 0.000 0.821 135 E CB -0.092 29.612 29.700 0.005 0.000 0.750 135 E HN 0.071 nan 8.360 nan 0.000 0.477 136 A N 0.524 123.334 122.820 -0.016 0.000 3.007 136 A HA 0.305 4.626 4.320 0.000 0.000 0.314 136 A C -2.342 175.201 177.584 -0.069 0.000 1.153 136 A CA -1.043 50.984 52.037 -0.018 0.000 0.780 136 A CB 0.820 19.825 19.000 0.008 0.000 1.258 136 A HN -0.005 nan 8.150 nan 0.000 0.460 137 P HA 0.010 nan 4.420 nan 0.000 0.220 137 P C 0.213 177.257 177.300 -0.426 0.000 1.152 137 P CA 1.344 64.242 63.100 -0.336 0.000 0.812 137 P CB 0.116 31.515 31.700 -0.502 0.000 0.792 138 H N -3.011 116.065 119.070 0.011 0.000 2.812 138 H HA 0.350 4.906 4.556 0.000 0.000 0.355 138 H C 1.151 176.488 175.328 0.014 0.000 1.207 138 H CA -0.938 55.115 56.048 0.009 0.000 1.217 138 H CB 1.077 30.857 29.762 0.031 0.000 1.874 138 H HN -0.391 nan 8.280 nan 0.000 0.581 139 K N 1.043 121.546 120.400 0.172 0.000 2.044 139 K HA -0.136 4.184 4.320 0.000 0.000 0.210 139 K C 1.949 178.581 176.600 0.054 0.000 1.049 139 K CA 1.860 58.200 56.287 0.089 0.000 0.927 139 K CB -0.679 31.879 32.500 0.096 0.000 0.713 139 K HN 0.628 nan 8.250 nan 0.000 0.443 140 A N 1.131 123.988 122.820 0.063 0.000 1.908 140 A HA -0.205 4.115 4.320 0.000 0.000 0.218 140 A C 1.805 179.392 177.584 0.005 0.000 1.181 140 A CA 2.139 54.168 52.037 -0.013 0.000 0.627 140 A CB -0.738 18.277 19.000 0.026 0.000 0.818 140 A HN 0.486 nan 8.150 nan 0.000 0.445 141 D N -0.146 120.325 120.400 0.118 0.000 2.117 141 D HA -0.107 4.533 4.640 0.000 0.000 0.197 141 D C 2.084 178.422 176.300 0.064 0.000 0.987 141 D CA 1.551 55.637 54.000 0.142 0.000 0.829 141 D CB -0.434 40.422 40.800 0.094 0.000 0.961 141 D HN 0.273 nan 8.370 nan 0.000 0.460 142 V N 1.643 121.568 119.914 0.018 0.000 2.295 142 V HA -0.213 3.907 4.120 0.000 0.000 0.246 142 V C 2.601 178.626 176.094 -0.114 0.000 1.049 142 V CA 1.094 63.377 62.300 -0.027 0.000 1.024 142 V CB -0.368 31.453 31.823 -0.003 0.000 0.648 142 V HN 0.159 nan 8.190 nan 0.000 0.447 143 I N -0.887 119.626 120.570 -0.096 0.000 2.179 143 I HA -0.250 3.920 4.170 0.000 0.000 0.242 143 I C 2.623 178.687 176.117 -0.088 0.000 1.088 143 I CA 1.520 62.756 61.300 -0.106 0.000 1.357 143 I CB -0.673 37.309 38.000 -0.031 0.000 1.051 143 I HN 0.372 nan 8.210 nan 0.000 0.409 144 H N 0.473 119.529 119.070 -0.024 0.000 2.319 144 H HA -0.269 4.287 4.556 0.000 0.000 0.297 144 H C 2.179 177.441 175.328 -0.109 0.000 1.097 144 H CA 2.021 58.048 56.048 -0.035 0.000 1.285 144 H CB -0.449 29.300 29.762 -0.021 0.000 1.368 144 H HN 0.458 nan 8.280 nan 0.000 0.495 145 Q N 0.262 120.040 119.800 -0.036 0.000 2.061 145 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 145 Q C 2.457 178.191 176.000 -0.443 0.000 0.984 145 Q CA 1.576 57.266 55.803 -0.189 0.000 0.846 145 Q CB -0.073 28.563 28.738 -0.170 0.000 0.902 145 Q HN 0.417 nan 8.270 nan 0.000 0.421 146 A N 0.817 123.245 122.820 -0.652 0.000 1.883 146 A HA -0.203 4.117 4.320 0.000 0.000 0.217 146 A C 2.079 179.457 177.584 -0.343 0.000 1.186 146 A CA 1.552 53.057 52.037 -0.886 0.000 0.624 146 A CB -0.865 17.434 19.000 -1.168 0.000 0.822 146 A HN 0.463 nan 8.150 nan 0.000 0.444 147 L N -1.025 120.153 121.223 -0.075 0.000 1.994 147 L HA -0.267 4.073 4.340 0.000 0.000 0.208 147 L C 2.997 179.879 176.870 0.021 0.000 1.071 147 L CA 1.838 56.739 54.840 0.102 0.000 0.745 147 L CB -0.686 41.466 42.059 0.155 0.000 0.892 147 L HN 0.489 nan 8.230 nan 0.000 0.431 148 Q N -0.742 119.045 119.800 -0.021 0.000 2.050 148 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 148 Q C 2.153 178.096 176.000 -0.094 0.000 0.980 148 Q CA 2.044 57.824 55.803 -0.038 0.000 0.840 148 Q CB -0.336 28.381 28.738 -0.035 0.000 0.898 148 Q HN 0.476 nan 8.270 nan 0.000 0.424 149 T N 0.128 114.568 114.554 -0.190 0.000 2.833 149 T HA -0.125 4.225 4.350 0.000 0.000 0.269 149 T C 1.087 175.534 174.700 -0.420 0.000 1.054 149 T CA 1.075 62.997 62.100 -0.296 0.000 1.135 149 T CB -0.109 68.540 68.868 -0.365 0.000 0.869 149 T HN 0.353 nan 8.240 nan 0.000 0.466 150 H N 0.645 119.673 119.070 -0.070 0.000 2.520 150 H HA 0.268 4.824 4.556 0.000 0.000 0.284 150 H C 0.380 175.723 175.328 0.025 0.000 1.037 150 H CA -0.007 56.035 56.048 -0.010 0.000 1.168 150 H CB 0.193 29.906 29.762 -0.081 0.000 1.497 150 H HN 0.460 nan 8.280 nan 0.000 0.547 151 Q N 0.585 120.419 119.800 0.056 0.000 2.463 151 Q HA -0.167 4.173 4.340 0.000 0.000 0.299 151 Q C -0.820 175.227 176.000 0.077 0.000 1.353 151 Q CA 0.231 56.067 55.803 0.055 0.000 0.828 151 Q CB -1.528 27.243 28.738 0.056 0.000 1.157 151 Q HN 0.409 nan 8.270 nan 0.000 0.436 152 L N -0.058 121.215 121.223 0.084 0.000 2.317 152 L HA 0.764 5.104 4.340 0.000 0.000 0.281 152 L C 0.526 177.433 176.870 0.062 0.000 1.024 152 L CA -0.631 54.258 54.840 0.081 0.000 0.810 152 L CB 1.490 43.608 42.059 0.099 0.000 1.240 152 L HN 0.212 nan 8.230 nan 0.000 0.427 153 A N 3.879 126.727 122.820 0.047 0.000 2.371 153 A HA 0.464 4.784 4.320 0.000 0.000 0.257 153 A C -1.793 175.805 177.584 0.024 0.000 1.089 153 A CA -1.214 50.846 52.037 0.038 0.000 0.794 153 A CB 0.203 19.221 19.000 0.031 0.000 1.029 153 A HN 0.613 nan 8.150 nan 0.000 0.488 154 P HA -0.145 nan 4.420 nan 0.000 0.218 154 P C 0.709 177.993 177.300 -0.028 0.000 1.148 154 P CA 1.345 64.445 63.100 0.001 0.000 0.822 154 P CB 0.183 31.893 31.700 0.017 0.000 0.784 155 E N -0.454 119.741 120.200 -0.008 0.000 2.267 155 E HA -0.176 4.174 4.350 0.000 0.000 0.197 155 E C 1.750 178.341 176.600 -0.015 0.000 0.998 155 E CA 1.016 57.411 56.400 -0.009 0.000 0.830 155 E CB -0.742 28.961 29.700 0.005 0.000 0.751 155 E HN 0.465 nan 8.360 nan 0.000 0.491 156 Q N -0.589 119.200 119.800 -0.019 0.000 2.403 156 Q HA 0.292 4.632 4.340 0.000 0.000 0.203 156 Q C -0.032 175.921 176.000 -0.077 0.000 0.932 156 Q CA 0.158 55.954 55.803 -0.012 0.000 0.945 156 Q CB 0.771 29.521 28.738 0.020 0.000 1.045 156 Q HN 0.134 nan 8.270 nan 0.000 0.511 157 A N 0.887 123.600 122.820 -0.179 0.000 2.350 157 A HA 0.791 5.111 4.320 0.000 0.000 0.318 157 A C -1.208 176.185 177.584 -0.319 0.000 1.132 157 A CA -0.624 51.165 52.037 -0.412 0.000 0.811 157 A CB 1.325 19.815 19.000 -0.851 0.000 1.313 157 A HN 0.261 nan 8.150 nan 0.000 0.454 158 I N 0.533 120.877 120.570 -0.377 0.000 2.722 158 I HA 0.600 4.770 4.170 0.000 0.000 0.295 158 I C -1.575 174.407 176.117 -0.226 0.000 1.161 158 I CA -0.924 60.252 61.300 -0.207 0.000 1.032 158 I CB 1.622 39.592 38.000 -0.049 0.000 1.244 158 I HN 0.727 nan 8.210 nan 0.000 0.421 159 I N 7.717 128.218 120.570 -0.115 0.000 2.377 159 I HA 0.478 4.648 4.170 0.000 0.000 0.293 159 I C -0.984 175.068 176.117 -0.107 0.000 0.987 159 I CA -0.695 60.583 61.300 -0.037 0.000 1.185 159 I CB 1.208 39.250 38.000 0.071 0.000 1.341 159 I HN 0.464 nan 8.210 nan 0.000 0.455 160 I N 7.529 127.990 120.570 -0.182 0.000 2.312 160 I HA 0.534 4.705 4.170 0.000 0.000 0.290 160 I C 0.359 176.429 176.117 -0.078 0.000 1.008 160 I CA -0.200 60.997 61.300 -0.173 0.000 1.226 160 I CB 1.086 38.886 38.000 -0.332 0.000 1.371 160 I HN 0.686 nan 8.210 nan 0.000 0.468 161 G N 4.285 113.021 108.800 -0.107 0.000 2.692 161 G HA2 0.319 4.279 3.960 0.000 0.000 0.291 161 G HA3 0.319 4.279 3.960 0.000 0.000 0.291 161 G C -0.446 174.345 174.900 -0.183 0.000 1.423 161 G CA -0.431 44.610 45.100 -0.098 0.000 0.843 161 G HN 0.610 nan 8.290 nan 0.000 0.486 162 D N -1.314 118.984 120.400 -0.169 0.000 2.433 162 D HA 0.096 4.737 4.640 0.000 0.000 0.211 162 D C 0.865 177.115 176.300 -0.084 0.000 1.114 162 D CA 0.545 54.417 54.000 -0.213 0.000 0.837 162 D CB 0.576 41.188 40.800 -0.312 0.000 0.984 162 D HN 0.564 nan 8.370 nan 0.000 0.505 163 T N -2.462 112.077 114.554 -0.025 0.000 2.916 163 T HA 0.326 4.676 4.350 0.000 0.000 0.292 163 T C 1.173 175.811 174.700 -0.102 0.000 1.064 163 T CA -0.753 61.365 62.100 0.031 0.000 1.011 163 T CB 2.591 71.606 68.868 0.244 0.000 1.152 163 T HN -0.045 nan 8.240 nan 0.000 0.510 164 K N 0.271 120.535 120.400 -0.228 0.000 2.152 164 K HA -0.108 4.212 4.320 0.000 0.000 0.206 164 K C 1.365 177.582 176.600 -0.639 0.000 1.048 164 K CA 1.547 57.482 56.287 -0.587 0.000 0.933 164 K CB -0.736 31.435 32.500 -0.548 0.000 0.721 164 K HN 0.546 nan 8.250 nan 0.000 0.447 165 F N 2.464 122.299 119.950 -0.191 0.000 2.171 165 F HA -0.061 4.466 4.527 0.000 0.000 0.300 165 F C 1.327 177.041 175.800 -0.143 0.000 1.090 165 F CA 0.579 58.493 58.000 -0.143 0.000 1.293 165 F CB -0.524 38.439 39.000 -0.061 0.000 1.013 165 F HN -0.022 nan 8.300 nan 0.000 0.486 169 G N 0.640 109.396 108.800 -0.073 0.000 2.469 169 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 169 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 169 G C 1.545 176.416 174.900 -0.048 0.000 1.150 169 G CA 1.337 46.416 45.100 -0.034 0.000 0.763 169 G HN 0.428 nan 8.290 nan 0.000 0.561 170 A N 0.583 123.373 122.820 -0.049 0.000 1.902 170 A HA -0.010 4.311 4.320 0.000 0.000 0.217 170 A C 2.328 179.889 177.584 -0.038 0.000 1.181 170 A CA 1.910 53.922 52.037 -0.042 0.000 0.623 170 A CB -0.432 18.540 19.000 -0.047 0.000 0.818 170 A HN 0.408 nan 8.150 nan 0.000 0.443 171 R N -0.164 120.316 120.500 -0.032 0.000 2.073 171 R HA -0.123 4.217 4.340 0.000 0.000 0.229 171 R C 1.914 178.211 176.300 -0.005 0.000 1.120 171 R CA 1.666 57.762 56.100 -0.008 0.000 0.967 171 R CB -0.317 29.993 30.300 0.017 0.000 0.862 171 R HN 0.598 nan 8.270 nan 0.000 0.436 172 E N -0.498 119.695 120.200 -0.012 0.000 2.160 172 E HA -0.155 4.195 4.350 0.000 0.000 0.195 172 E C 1.524 178.122 176.600 -0.004 0.000 0.991 172 E CA 1.944 58.346 56.400 0.003 0.000 0.810 172 E CB 0.127 29.830 29.700 0.006 0.000 0.742 172 E HN 0.584 nan 8.360 nan 0.000 0.466 173 T N -4.360 110.153 114.554 -0.068 0.000 3.022 173 T HA 0.295 4.645 4.350 0.000 0.000 0.250 173 T C 1.484 176.167 174.700 -0.029 0.000 1.060 173 T CA 0.242 62.266 62.100 -0.127 0.000 1.013 173 T CB 0.879 69.569 68.868 -0.297 0.000 0.982 173 T HN 0.234 nan 8.240 nan 0.000 0.508 174 G N 2.328 111.118 108.800 -0.016 0.000 2.143 174 G HA2 -0.226 3.735 3.960 0.000 0.000 0.249 174 G HA3 -0.226 3.735 3.960 0.000 0.000 0.249 174 G C 0.086 174.974 174.900 -0.020 0.000 0.981 174 G CA 0.207 45.304 45.100 -0.004 0.000 0.665 174 G HN 1.044 nan 8.290 nan 0.000 0.528 175 I N -2.550 117.997 120.570 -0.038 0.000 2.797 175 I HA 0.711 4.881 4.170 0.000 0.000 0.310 175 I C 0.517 176.600 176.117 -0.057 0.000 0.990 175 I CA -1.280 59.982 61.300 -0.064 0.000 1.228 175 I CB 0.725 38.663 38.000 -0.103 0.000 1.406 175 I HN 0.085 nan 8.210 nan 0.000 0.534 176 Q N 1.960 121.720 119.800 -0.067 0.000 2.382 176 Q HA 0.329 4.669 4.340 0.000 0.000 0.229 176 Q C -1.040 174.913 176.000 -0.078 0.000 1.006 176 Q CA -0.417 55.353 55.803 -0.056 0.000 0.916 176 Q CB 1.073 29.791 28.738 -0.032 0.000 1.235 176 Q HN 0.601 nan 8.270 nan 0.000 0.512 177 K N 0.839 121.186 120.400 -0.088 0.000 2.471 177 K HA 0.545 4.866 4.320 0.000 0.000 0.252 177 K C -1.380 175.140 176.600 -0.134 0.000 0.938 177 K CA -0.607 55.622 56.287 -0.096 0.000 0.796 177 K CB 1.351 33.807 32.500 -0.073 0.000 1.161 177 K HN 0.414 nan 8.250 nan 0.000 0.425 178 L N 2.678 123.819 121.223 -0.137 0.000 2.316 178 L HA 0.559 4.899 4.340 0.000 0.000 0.280 178 L C -0.783 176.016 176.870 -0.119 0.000 1.006 178 L CA -0.523 54.234 54.840 -0.138 0.000 0.836 178 L CB 1.299 43.278 42.059 -0.133 0.000 1.221 178 L HN 0.995 nan 8.230 nan 0.000 0.418 179 A N 5.389 128.135 122.820 -0.122 0.000 2.363 179 A HA 0.598 4.918 4.320 0.000 0.000 0.270 179 A C -0.502 176.957 177.584 -0.208 0.000 1.121 179 A CA -0.406 51.540 52.037 -0.152 0.000 0.800 179 A CB 0.360 19.288 19.000 -0.120 0.000 1.052 179 A HN 0.701 nan 8.150 nan 0.000 0.493 180 I N -0.247 120.113 120.570 -0.351 0.000 2.569 180 I HA 0.725 4.895 4.170 0.000 0.000 0.296 180 I C 0.549 176.323 176.117 -0.571 0.000 1.028 180 I CA -0.069 60.864 61.300 -0.613 0.000 1.082 180 I CB 2.268 39.486 38.000 -1.303 0.000 1.264 180 I HN 0.444 nan 8.210 nan 0.000 0.429 181 T N -0.114 114.185 114.554 -0.425 0.000 3.084 181 T HA 0.099 4.449 4.350 0.000 0.000 0.270 181 T C 0.604 175.228 174.700 -0.126 0.000 1.008 181 T CA 0.186 62.160 62.100 -0.210 0.000 0.900 181 T CB -0.516 68.323 68.868 -0.048 0.000 1.084 181 T HN 0.901 nan 8.240 nan 0.000 0.538 182 W N 1.578 122.782 121.300 -0.160 0.000 3.180 182 W HA 0.663 5.323 4.660 0.000 0.000 0.254 182 W C 0.659 176.917 176.519 -0.435 0.000 1.318 182 W CA -0.567 56.625 57.345 -0.256 0.000 1.608 182 W CB -0.507 28.747 29.460 -0.343 0.000 1.124 182 W HN 0.281 nan 8.180 nan 0.000 0.694 183 G N 0.010 108.500 108.800 -0.517 0.000 3.019 183 G HA2 0.319 4.280 3.960 0.000 0.000 0.152 183 G HA3 0.319 4.280 3.960 0.000 0.000 0.152 183 G C -0.093 174.793 174.900 -0.023 0.000 1.320 183 G CA -0.389 44.409 45.100 -0.504 0.000 1.013 183 G HN 0.054 nan 8.290 nan 0.000 0.593 184 F N 1.048 121.029 119.950 0.052 0.000 2.446 184 F HA 0.287 4.815 4.527 0.001 0.000 0.292 184 F C 1.974 177.806 175.800 0.055 0.000 1.096 184 F CA -0.410 57.650 58.000 0.099 0.000 1.438 184 F CB -0.930 38.160 39.000 0.150 0.000 1.107 184 F HN 0.341 nan 8.300 nan 0.000 0.546 185 G N 0.807 109.707 108.800 0.166 0.000 2.503 185 G HA2 0.305 4.265 3.960 0.000 0.000 0.257 185 G HA3 0.305 4.265 3.960 0.000 0.000 0.257 185 G C -0.188 174.740 174.900 0.046 0.000 1.214 185 G CA -0.466 44.692 45.100 0.096 0.000 0.839 185 G HN -0.033 nan 8.290 nan 0.000 0.559 186 E N 0.604 120.829 120.200 0.042 0.000 2.249 186 E HA 0.047 4.397 4.350 0.000 0.000 0.280 186 E C 0.946 177.546 176.600 0.000 0.000 1.016 186 E CA -0.432 55.981 56.400 0.022 0.000 0.830 186 E CB 2.217 31.931 29.700 0.025 0.000 1.081 186 E HN 0.738 nan 8.360 nan 0.000 0.395 187 Q N 2.654 122.446 119.800 -0.014 0.000 2.096 187 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 187 Q C 1.764 177.750 176.000 -0.023 0.000 0.982 187 Q CA 1.978 57.764 55.803 -0.029 0.000 0.850 187 Q CB -0.033 28.683 28.738 -0.036 0.000 0.901 187 Q HN 0.688 nan 8.270 nan 0.000 0.422 188 A N 1.143 123.951 122.820 -0.020 0.000 1.892 188 A HA -0.268 4.052 4.320 0.000 0.000 0.218 188 A C 1.767 179.338 177.584 -0.022 0.000 1.188 188 A CA 1.963 53.985 52.037 -0.026 0.000 0.631 188 A CB -0.768 18.217 19.000 -0.025 0.000 0.822 188 A HN 0.519 nan 8.150 nan 0.000 0.447 189 D N -0.073 120.331 120.400 0.006 0.000 2.097 189 D HA -0.116 4.524 4.640 0.000 0.000 0.195 189 D C 2.025 178.405 176.300 0.134 0.000 0.989 189 D CA 1.382 55.413 54.000 0.053 0.000 0.827 189 D CB -0.326 40.517 40.800 0.071 0.000 0.966 189 D HN 0.465 nan 8.370 nan 0.000 0.456 190 L N 0.568 121.847 121.223 0.093 0.000 2.083 190 L HA -0.143 4.197 4.340 0.000 0.000 0.209 190 L C 2.606 179.542 176.870 0.110 0.000 1.083 190 L CA 0.625 55.534 54.840 0.116 0.000 0.752 190 L CB -0.350 41.708 42.059 -0.002 0.000 0.899 190 L HN 0.008 nan 8.230 nan 0.000 0.433 191 L N -0.361 120.871 121.223 0.015 0.000 2.275 191 L HA -0.139 4.202 4.340 0.000 0.000 0.215 191 L C 2.010 178.837 176.870 -0.071 0.000 1.119 191 L CA 0.463 55.286 54.840 -0.029 0.000 0.790 191 L CB -0.568 41.459 42.059 -0.053 0.000 0.919 191 L HN 0.330 nan 8.230 nan 0.000 0.443 192 N N -0.420 118.196 118.700 -0.141 0.000 2.443 192 N HA -0.174 4.567 4.740 0.000 0.000 0.184 192 N C 1.001 176.219 175.510 -0.486 0.000 1.037 192 N CA 1.162 54.010 53.050 -0.337 0.000 0.896 192 N CB -0.122 38.078 38.487 -0.477 0.000 0.959 192 N HN 0.426 nan 8.380 nan 0.000 0.442 193 Y N 0.246 120.502 120.300 -0.072 0.000 2.524 193 Y HA 0.170 4.721 4.550 0.000 0.000 0.266 193 Y C 0.035 175.896 175.900 -0.066 0.000 1.180 193 Y CA -0.467 57.591 58.100 -0.070 0.000 1.244 193 Y CB 0.034 38.447 38.460 -0.079 0.000 1.125 193 Y HN -0.156 nan 8.280 nan 0.000 0.524 194 Q N -0.268 119.541 119.800 0.016 0.000 2.454 194 Q HA -0.172 4.168 4.340 0.000 0.000 0.341 194 Q C -2.655 173.341 176.000 -0.007 0.000 1.437 194 Q CA 0.192 55.990 55.803 -0.010 0.000 0.935 194 Q CB -1.701 27.027 28.738 -0.017 0.000 1.164 194 Q HN 0.295 nan 8.270 nan 0.000 0.373 195 P HA -0.013 nan 4.420 nan 0.000 0.270 195 P C 0.123 177.376 177.300 -0.078 0.000 1.223 195 P CA -0.087 62.981 63.100 -0.054 0.000 0.785 195 P CB 0.704 32.357 31.700 -0.077 0.000 0.923 196 D N -0.806 119.528 120.400 -0.109 0.000 2.277 196 D HA -0.041 4.600 4.640 0.000 0.000 0.208 196 D C 0.231 176.422 176.300 -0.182 0.000 0.962 196 D CA 1.651 55.576 54.000 -0.125 0.000 0.865 196 D CB 0.123 40.840 40.800 -0.138 0.000 0.939 196 D HN 0.414 nan 8.370 nan 0.000 0.510 197 Y N -0.553 119.498 120.300 -0.415 0.000 2.641 197 Y HA 0.426 4.977 4.550 0.001 0.000 0.333 197 Y C -1.986 173.757 175.900 -0.261 0.000 1.174 197 Y CA -1.051 56.797 58.100 -0.421 0.000 1.057 197 Y CB 1.520 39.459 38.460 -0.869 0.000 1.322 197 Y HN -0.249 nan 8.280 nan 0.000 0.457 198 I N 3.166 123.379 120.570 -0.594 0.000 2.769 198 I HA 0.910 5.080 4.170 0.000 0.000 0.298 198 I C -1.728 174.221 176.117 -0.279 0.000 1.128 198 I CA -0.667 60.448 61.300 -0.309 0.000 1.031 198 I CB 1.904 39.767 38.000 -0.229 0.000 1.235 198 I HN 0.800 nan 8.210 nan 0.000 0.423 199 A N 4.962 127.760 122.820 -0.037 0.000 2.427 199 A HA 0.444 4.764 4.320 0.000 0.000 0.298 199 A C -0.281 177.417 177.584 0.190 0.000 1.036 199 A CA -0.537 51.578 52.037 0.130 0.000 0.701 199 A CB 0.680 19.872 19.000 0.320 0.000 1.250 199 A HN 0.913 nan 8.150 nan 0.000 0.412 200 H N 0.720 119.880 119.070 0.149 0.000 2.575 200 H HA 0.355 4.912 4.556 0.001 0.000 0.267 200 H C -0.273 175.280 175.328 0.375 0.000 0.966 200 H CA 0.409 56.578 56.048 0.202 0.000 1.165 200 H CB 0.384 30.202 29.762 0.093 0.000 1.433 200 H HN 0.498 nan 8.280 nan 0.000 0.544 201 K N 0.698 121.096 120.400 -0.004 0.000 2.464 201 K HA 0.283 4.603 4.320 0.000 0.000 0.253 201 K C -2.290 174.236 176.600 -0.122 0.000 0.933 201 K CA -2.060 54.139 56.287 -0.147 0.000 0.801 201 K CB 2.952 35.249 32.500 -0.338 0.000 1.271 201 K HN -0.245 nan 8.250 nan 0.000 0.430 202 P HA -0.184 nan 4.420 nan 0.000 0.216 202 P C 0.821 178.080 177.300 -0.068 0.000 1.157 202 P CA 1.336 64.156 63.100 -0.465 0.000 0.880 202 P CB 0.221 31.547 31.700 -0.622 0.000 0.791 203 L N -0.845 120.328 121.223 -0.083 0.000 2.376 203 L HA -0.086 4.254 4.340 0.000 0.000 0.219 203 L C 2.400 179.313 176.870 0.072 0.000 1.133 203 L CA 0.956 55.796 54.840 -0.001 0.000 0.816 203 L CB -0.837 41.208 42.059 -0.024 0.000 0.933 203 L HN 0.070 nan 8.230 nan 0.000 0.449 204 E N 0.509 120.762 120.200 0.089 0.000 2.204 204 E HA -0.168 4.182 4.350 0.000 0.000 0.195 204 E C 2.164 178.960 176.600 0.326 0.000 0.990 204 E CA 0.771 57.282 56.400 0.185 0.000 0.821 204 E CB 0.224 30.008 29.700 0.141 0.000 0.750 204 E HN 0.293 nan 8.360 nan 0.000 0.477 205 V N 1.127 121.227 119.914 0.310 0.000 2.469 205 V HA -0.269 3.851 4.120 0.000 0.000 0.251 205 V C 2.284 178.537 176.094 0.265 0.000 1.064 205 V CA 1.355 63.850 62.300 0.325 0.000 1.066 205 V CB -0.367 31.669 31.823 0.355 0.000 0.667 205 V HN 0.367 nan 8.190 nan 0.000 0.461 206 L N -0.007 121.355 121.223 0.232 0.000 2.141 206 L HA -0.116 4.224 4.340 0.000 0.000 0.209 206 L C 2.692 179.684 176.870 0.204 0.000 1.094 206 L CA 1.324 56.309 54.840 0.241 0.000 0.763 206 L CB -0.737 41.405 42.059 0.140 0.000 0.908 206 L HN 0.358 nan 8.230 nan 0.000 0.437 207 A N -0.728 122.165 122.820 0.121 0.000 1.978 207 A HA -0.288 4.032 4.320 0.000 0.000 0.220 207 A C 2.161 179.693 177.584 -0.087 0.000 1.170 207 A CA 1.384 53.462 52.037 0.069 0.000 0.636 207 A CB -0.809 18.288 19.000 0.162 0.000 0.810 207 A HN 0.467 nan 8.150 nan 0.000 0.448 208 Y N -0.303 119.648 120.300 -0.583 0.000 2.224 208 Y HA -0.173 4.378 4.550 0.001 0.000 0.289 208 Y C 1.225 176.703 175.900 -0.702 0.000 1.146 208 Y CA 1.419 58.938 58.100 -0.967 0.000 1.182 208 Y CB -0.400 37.050 38.460 -1.683 0.000 0.983 208 Y HN 0.317 nan 8.280 nan 0.000 0.524 209 F N 0.028 119.856 119.950 -0.202 0.000 2.731 209 F HA 0.153 4.680 4.527 -0.000 0.000 0.304 209 F C 0.766 176.530 175.800 -0.061 0.000 1.133 209 F CA -0.179 57.742 58.000 -0.132 0.000 1.380 209 F CB -0.177 38.830 39.000 0.011 0.000 1.079 209 F HN -0.046 nan 8.300 nan 0.000 0.550 210 Q N 0.000 119.804 119.800 0.007 0.000 2.315 210 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 210 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 210 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 210 Q HN 0.000 nan 8.270 nan 0.000 0.481