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 3b9x_1_A DATA FIRST_RESID 3 DATA SEQUENCE KRKIILDCDP GHDDAIAIMM AAKHPAIDLL GITIVAGNQT LDKTLINGLN DATA SEQUENCE VCQKLEINVP VYAGMPQPIM RQQIVADNIH GDTGLDGPVF EPLTRQAEST DATA SEQUENCE HAVKYIIDTL MASDGDITLV PVGPLSNIAV AMRMQPAILP KIREIVLMGG DATA SEQUENCE AYGTGNFTPS AEFNIFADPE AARVVFTSGV PLVMMGLDLT NQTVCTPDVI DATA SEQUENCE ARMERAGGPA GELFSDIMNF TLKTQFENYG LAGGPVHDAT CIGYLINPDG DATA SEQUENCE IKTQEMYVEV DVNSGPCYGR TVCDELGVLG KPANTKVGIT IDTDWFWGLV DATA SEQUENCE EECVRGYIK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.629 176.600 0.048 0.000 0.988 3 K CA 0.000 56.319 56.287 0.053 0.000 0.838 3 K CB 0.000 32.528 32.500 0.047 0.000 1.064 4 R N 2.990 123.524 120.500 0.057 0.000 2.202 4 R HA 0.216 4.550 4.340 -0.009 0.000 0.334 4 R C -0.406 175.928 176.300 0.057 0.000 1.036 4 R CA -0.485 55.646 56.100 0.052 0.000 0.878 4 R CB 0.774 31.107 30.300 0.055 0.000 1.067 4 R HN 0.418 nan 8.270 nan 0.000 0.457 5 K N 3.724 124.153 120.400 0.047 0.000 2.412 5 K HA 0.205 4.519 4.320 -0.009 0.000 0.281 5 K C 0.578 177.210 176.600 0.053 0.000 1.027 5 K CA 0.221 56.537 56.287 0.049 0.000 0.989 5 K CB 0.435 32.956 32.500 0.036 0.000 0.935 5 K HN 0.545 nan 8.250 nan 0.000 0.475 6 I N -0.406 120.204 120.570 0.066 0.000 2.730 6 I HA 0.507 4.672 4.170 -0.009 0.000 0.298 6 I C -0.919 175.250 176.117 0.087 0.000 1.089 6 I CA -1.137 60.205 61.300 0.070 0.000 1.041 6 I CB 1.718 39.766 38.000 0.080 0.000 1.235 6 I HN 0.409 nan 8.210 nan 0.000 0.423 7 I N 5.481 126.101 120.570 0.083 0.000 2.339 7 I HA 0.325 4.490 4.170 -0.009 0.000 0.290 7 I C -0.865 175.313 176.117 0.101 0.000 0.994 7 I CA -0.742 60.630 61.300 0.120 0.000 1.191 7 I CB 1.795 39.866 38.000 0.118 0.000 1.343 7 I HN 0.457 nan 8.210 nan 0.000 0.458 8 L N 6.964 128.252 121.223 0.109 0.000 2.257 8 L HA 0.392 4.726 4.340 -0.009 0.000 0.290 8 L C -0.630 176.290 176.870 0.083 0.000 1.044 8 L CA 0.169 55.063 54.840 0.089 0.000 0.810 8 L CB 0.935 43.048 42.059 0.089 0.000 1.193 8 L HN 0.478 nan 8.230 nan 0.000 0.425 9 D N 4.596 125.037 120.400 0.068 0.000 2.349 9 D HA 0.598 5.233 4.640 -0.009 0.000 0.232 9 D C -0.800 175.528 176.300 0.047 0.000 1.071 9 D CA -0.169 53.865 54.000 0.057 0.000 0.832 9 D CB 0.717 41.547 40.800 0.050 0.000 1.086 9 D HN 0.815 nan 8.370 nan 0.000 0.504 10 C N 2.335 121.657 119.300 0.037 0.000 3.332 10 C HA 0.763 5.218 4.460 -0.009 0.000 0.329 10 C C -1.602 173.396 174.990 0.013 0.000 1.434 10 C CA -0.871 58.167 59.018 0.032 0.000 1.314 10 C CB 1.781 29.543 27.740 0.037 0.000 1.664 10 C HN 0.649 nan 8.230 nan 0.000 0.457 11 D N -1.065 119.338 120.400 0.006 0.000 2.772 11 D HA 0.347 4.981 4.640 -0.009 0.000 0.326 11 D C -3.077 173.185 176.300 -0.063 0.000 1.207 11 D CA -1.098 52.893 54.000 -0.015 0.000 0.777 11 D CB 0.182 40.994 40.800 0.020 0.000 1.169 11 D HN 0.397 nan 8.370 nan 0.000 0.506 12 P HA 0.433 nan 4.420 nan 0.000 0.271 12 P C 0.615 177.825 177.300 -0.150 0.000 1.220 12 P CA 0.695 63.737 63.100 -0.097 0.000 0.768 12 P CB 0.987 32.639 31.700 -0.079 0.000 0.848 13 G N 2.237 110.912 108.800 -0.209 0.000 3.421 13 G HA2 -0.154 3.801 3.960 -0.009 0.000 0.686 13 G HA3 -0.154 3.801 3.960 -0.009 0.000 0.686 13 G C 0.160 175.038 174.900 -0.036 0.000 1.056 13 G CA -0.608 44.366 45.100 -0.209 0.000 0.891 13 G HN 0.547 nan 8.290 nan 0.000 0.514 14 H N 1.241 120.446 119.070 0.225 0.000 2.276 14 H HA -0.040 4.510 4.556 -0.010 0.000 0.301 14 H C 2.511 177.925 175.328 0.143 0.000 1.073 14 H CA 2.319 58.492 56.048 0.208 0.000 1.311 14 H CB 0.217 30.142 29.762 0.271 0.000 1.379 14 H HN 0.680 nan 8.280 nan 0.000 0.494 15 D N 0.554 121.148 120.400 0.324 0.000 2.224 15 D HA -0.129 4.505 4.640 -0.009 0.000 0.205 15 D C 1.016 177.422 176.300 0.177 0.000 0.965 15 D CA 1.114 55.253 54.000 0.231 0.000 0.852 15 D CB -0.510 40.453 40.800 0.271 0.000 0.947 15 D HN 0.409 nan 8.370 nan 0.000 0.494 16 D N 1.556 122.041 120.400 0.142 0.000 2.123 16 D HA -0.108 4.527 4.640 -0.009 0.000 0.196 16 D C 2.199 178.546 176.300 0.079 0.000 0.992 16 D CA 2.158 56.212 54.000 0.091 0.000 0.833 16 D CB -0.203 40.621 40.800 0.040 0.000 0.954 16 D HN 0.366 nan 8.370 nan 0.000 0.455 17 A N 0.701 123.560 122.820 0.066 0.000 1.930 17 A HA -0.133 4.181 4.320 -0.009 0.000 0.217 17 A C 2.009 179.643 177.584 0.082 0.000 1.175 17 A CA 0.835 52.905 52.037 0.054 0.000 0.627 17 A CB -0.454 18.571 19.000 0.041 0.000 0.815 17 A HN 0.110 nan 8.150 nan 0.000 0.443 18 I N 0.260 120.894 120.570 0.107 0.000 2.226 18 I HA -0.236 3.929 4.170 -0.009 0.000 0.245 18 I C 2.875 179.088 176.117 0.160 0.000 1.100 18 I CA 1.395 62.784 61.300 0.149 0.000 1.374 18 I CB -1.822 36.282 38.000 0.173 0.000 1.057 18 I HN 0.343 nan 8.210 nan 0.000 0.413 19 A N 1.118 124.028 122.820 0.150 0.000 1.902 19 A HA -0.152 4.162 4.320 -0.009 0.000 0.217 19 A C 2.419 180.081 177.584 0.129 0.000 1.181 19 A CA 1.374 53.498 52.037 0.145 0.000 0.623 19 A CB -0.771 18.310 19.000 0.136 0.000 0.818 19 A HN 0.377 nan 8.150 nan 0.000 0.443 20 I N -0.795 119.840 120.570 0.109 0.000 2.226 20 I HA -0.277 3.888 4.170 -0.009 0.000 0.245 20 I C 2.758 178.955 176.117 0.133 0.000 1.100 20 I CA 1.592 62.953 61.300 0.101 0.000 1.374 20 I CB -0.277 37.763 38.000 0.066 0.000 1.057 20 I HN 0.418 nan 8.210 nan 0.000 0.413 21 M N 0.654 120.329 119.600 0.125 0.000 2.080 21 M HA -0.244 4.231 4.480 -0.009 0.000 0.260 21 M C 2.371 178.830 176.300 0.266 0.000 1.068 21 M CA 2.120 57.508 55.300 0.147 0.000 1.109 21 M CB -0.348 32.277 32.600 0.042 0.000 1.342 21 M HN 0.195 nan 8.290 nan 0.000 0.405 22 M N -0.224 119.499 119.600 0.206 0.000 2.099 22 M HA -0.128 4.346 4.480 -0.009 0.000 0.262 22 M C 2.337 178.751 176.300 0.190 0.000 1.067 22 M CA 1.851 57.269 55.300 0.196 0.000 1.124 22 M CB -0.763 31.920 32.600 0.139 0.000 1.353 22 M HN 0.420 nan 8.290 nan 0.000 0.410 23 A N 0.466 123.385 122.820 0.164 0.000 1.933 23 A HA -0.027 4.288 4.320 -0.009 0.000 0.218 23 A C 2.354 180.026 177.584 0.146 0.000 1.175 23 A CA 1.860 53.984 52.037 0.145 0.000 0.628 23 A CB -0.910 18.165 19.000 0.125 0.000 0.814 23 A HN 0.505 nan 8.150 nan 0.000 0.444 24 A N -0.973 121.943 122.820 0.160 0.000 2.067 24 A HA -0.060 4.254 4.320 -0.009 0.000 0.219 24 A C 2.030 179.672 177.584 0.096 0.000 1.158 24 A CA 2.214 54.336 52.037 0.141 0.000 0.661 24 A CB -0.214 18.894 19.000 0.181 0.000 0.801 24 A HN 0.422 nan 8.150 nan 0.000 0.452 25 K N -0.878 119.588 120.400 0.110 0.000 2.329 25 K HA 0.091 4.406 4.320 -0.009 0.000 0.198 25 K C 0.502 177.103 176.600 0.001 0.000 1.085 25 K CA 0.207 56.475 56.287 -0.031 0.000 0.961 25 K CB -0.307 32.125 32.500 -0.113 0.000 0.971 25 K HN 0.523 nan 8.250 nan 0.000 0.502 26 H N 1.993 121.073 119.070 0.017 0.000 2.848 26 H HA 0.091 4.642 4.556 -0.009 0.000 0.317 26 H C -1.759 173.579 175.328 0.017 0.000 1.046 26 H CA -1.332 54.727 56.048 0.018 0.000 1.470 26 H CB 1.306 31.093 29.762 0.043 0.000 1.483 26 H HN 0.049 nan 8.280 nan 0.000 0.548 27 P HA -0.130 nan 4.420 nan 0.000 0.225 27 P C 0.617 177.973 177.300 0.094 0.000 1.148 27 P CA 1.246 64.309 63.100 -0.062 0.000 0.779 27 P CB 0.177 31.789 31.700 -0.146 0.000 0.780 28 A N -0.771 122.250 122.820 0.335 0.000 2.208 28 A HA 0.105 4.419 4.320 -0.009 0.000 0.209 28 A C 1.001 178.691 177.584 0.177 0.000 1.161 28 A CA 0.499 52.699 52.037 0.271 0.000 0.782 28 A CB -0.418 18.767 19.000 0.308 0.000 0.816 28 A HN 0.049 nan 8.150 nan 0.000 0.477 29 I N 0.416 121.096 120.570 0.184 0.000 2.406 29 I HA 0.280 4.445 4.170 -0.009 0.000 0.290 29 I C -1.208 174.968 176.117 0.099 0.000 0.999 29 I CA -0.862 60.513 61.300 0.125 0.000 1.124 29 I CB 1.489 39.567 38.000 0.130 0.000 1.289 29 I HN 0.007 nan 8.210 nan 0.000 0.441 30 D N 6.619 127.068 120.400 0.081 0.000 2.473 30 D HA 0.213 4.847 4.640 -0.009 0.000 0.226 30 D C -0.728 175.619 176.300 0.079 0.000 1.089 30 D CA -0.484 53.558 54.000 0.071 0.000 0.883 30 D CB 0.686 41.521 40.800 0.058 0.000 1.029 30 D HN 0.279 nan 8.370 nan 0.000 0.517 31 L N 5.218 126.492 121.223 0.085 0.000 2.363 31 L HA 0.230 4.565 4.340 -0.009 0.000 0.286 31 L C 0.564 177.497 176.870 0.105 0.000 1.106 31 L CA 0.042 54.940 54.840 0.096 0.000 0.859 31 L CB 0.316 42.434 42.059 0.098 0.000 1.223 31 L HN 0.480 nan 8.230 nan 0.000 0.446 32 L N 4.458 125.756 121.223 0.125 0.000 2.131 32 L HA 0.305 4.640 4.340 -0.009 0.000 0.206 32 L C 1.137 178.139 176.870 0.221 0.000 1.087 32 L CA 0.720 55.657 54.840 0.161 0.000 0.767 32 L CB -0.515 41.640 42.059 0.161 0.000 0.917 32 L HN 0.811 nan 8.230 nan 0.000 0.441 33 G N -0.535 108.400 108.800 0.226 0.000 2.579 33 G HA2 0.510 4.464 3.960 -0.009 0.000 0.292 33 G HA3 0.510 4.464 3.960 -0.009 0.000 0.292 33 G C -1.703 173.297 174.900 0.167 0.000 1.484 33 G CA -0.593 44.636 45.100 0.214 0.000 0.813 33 G HN -0.097 nan 8.290 nan 0.000 0.515 34 I N 1.670 122.309 120.570 0.115 0.000 2.389 34 I HA 0.432 4.596 4.170 -0.009 0.000 0.288 34 I C 0.415 176.596 176.117 0.105 0.000 0.999 34 I CA -0.688 60.666 61.300 0.090 0.000 1.129 34 I CB 2.260 40.282 38.000 0.038 0.000 1.288 34 I HN 0.588 nan 8.210 nan 0.000 0.444 35 T N 4.725 119.340 114.554 0.102 0.000 2.859 35 T HA 0.665 5.010 4.350 -0.009 0.000 0.281 35 T C -0.322 174.402 174.700 0.040 0.000 1.005 35 T CA -0.739 61.412 62.100 0.085 0.000 1.025 35 T CB 1.689 70.616 68.868 0.097 0.000 0.977 35 T HN 0.179 nan 8.240 nan 0.000 0.458 36 I N 2.598 123.174 120.570 0.009 0.000 2.493 36 I HA 0.607 4.772 4.170 -0.009 0.000 0.298 36 I C -0.263 175.845 176.117 -0.015 0.000 0.998 36 I CA -1.157 60.135 61.300 -0.012 0.000 1.137 36 I CB 1.666 39.642 38.000 -0.039 0.000 1.310 36 I HN 0.564 nan 8.210 nan 0.000 0.445 37 V N 4.764 124.675 119.914 -0.005 0.000 2.823 37 V HA 0.766 4.880 4.120 -0.009 0.000 0.312 37 V C 0.143 176.238 176.094 0.001 0.000 1.072 37 V CA -0.583 61.718 62.300 0.000 0.000 0.937 37 V CB 2.089 33.917 31.823 0.009 0.000 1.013 37 V HN 0.930 nan 8.190 nan 0.000 0.430 38 A N 3.719 126.541 122.820 0.003 0.000 2.483 38 A HA 0.746 5.061 4.320 -0.009 0.000 0.238 38 A C 0.987 178.589 177.584 0.030 0.000 1.070 38 A CA 0.820 52.864 52.037 0.013 0.000 0.770 38 A CB 0.361 19.368 19.000 0.011 0.000 1.008 38 A HN 1.932 nan 8.150 nan 0.000 0.497 39 G N 0.267 109.113 108.800 0.077 0.000 3.249 39 G HA2 -0.054 3.901 3.960 -0.009 0.000 0.124 39 G HA3 -0.054 3.901 3.960 -0.009 0.000 0.124 39 G C 0.815 175.913 174.900 0.329 0.000 1.128 39 G CA 0.452 45.670 45.100 0.197 0.000 1.461 39 G HN 0.596 nan 8.290 nan 0.000 0.683 40 N N 0.006 118.805 118.700 0.164 0.000 2.096 40 N HA -0.075 4.659 4.740 -0.009 0.000 0.195 40 N C 0.844 176.365 175.510 0.019 0.000 1.017 40 N CA 1.575 54.576 53.050 -0.083 0.000 0.870 40 N CB 0.045 38.319 38.487 -0.354 0.000 1.024 40 N HN 0.182 nan 8.380 nan 0.000 0.434 41 Q N -0.916 118.902 119.800 0.030 0.000 2.615 41 Q HA 0.201 4.535 4.340 -0.009 0.000 0.298 41 Q C -0.713 175.311 176.000 0.039 0.000 1.023 41 Q CA -0.477 55.352 55.803 0.043 0.000 0.768 41 Q CB 1.391 30.137 28.738 0.015 0.000 1.500 41 Q HN 0.205 nan 8.270 nan 0.000 0.441 42 T N -1.093 113.481 114.554 0.033 0.000 2.906 42 T HA 0.048 4.392 4.350 -0.009 0.000 0.320 42 T C 1.378 176.080 174.700 0.003 0.000 1.088 42 T CA -0.246 61.867 62.100 0.021 0.000 1.120 42 T CB 0.333 69.213 68.868 0.019 0.000 1.000 42 T HN 0.528 nan 8.240 nan 0.000 0.550 43 L N 1.720 122.943 121.223 -0.000 0.000 2.079 43 L HA -0.119 4.216 4.340 -0.009 0.000 0.210 43 L C 2.411 179.266 176.870 -0.026 0.000 1.081 43 L CA 2.434 57.266 54.840 -0.014 0.000 0.752 43 L CB -1.113 40.939 42.059 -0.012 0.000 0.896 43 L HN 0.937 nan 8.230 nan 0.000 0.433 44 D N -0.550 119.838 120.400 -0.019 0.000 2.149 44 D HA -0.302 4.333 4.640 -0.009 0.000 0.194 44 D C 1.790 178.067 176.300 -0.038 0.000 1.001 44 D CA 2.029 56.013 54.000 -0.026 0.000 0.849 44 D CB -0.350 40.440 40.800 -0.016 0.000 0.939 44 D HN 0.476 nan 8.370 nan 0.000 0.449 45 K N -0.126 120.254 120.400 -0.033 0.000 2.067 45 K HA -0.032 4.283 4.320 -0.009 0.000 0.203 45 K C 2.570 179.130 176.600 -0.065 0.000 1.048 45 K CA 1.510 57.771 56.287 -0.044 0.000 0.954 45 K CB -0.221 32.263 32.500 -0.027 0.000 0.737 45 K HN 0.350 nan 8.250 nan 0.000 0.444 46 T N 0.616 115.136 114.554 -0.057 0.000 2.833 46 T HA -0.130 4.215 4.350 -0.009 0.000 0.269 46 T C 1.914 176.563 174.700 -0.084 0.000 1.054 46 T CA 0.833 62.890 62.100 -0.071 0.000 1.135 46 T CB -0.259 68.579 68.868 -0.050 0.000 0.869 46 T HN 0.042 nan 8.240 nan 0.000 0.466 47 L N 0.970 122.146 121.223 -0.078 0.000 1.994 47 L HA 0.157 4.492 4.340 -0.009 0.000 0.208 47 L C 2.418 179.217 176.870 -0.118 0.000 1.071 47 L CA 1.488 56.274 54.840 -0.090 0.000 0.745 47 L CB -0.705 41.306 42.059 -0.079 0.000 0.892 47 L HN 0.292 nan 8.230 nan 0.000 0.431 48 I N 0.031 120.530 120.570 -0.118 0.000 2.163 48 I HA -0.328 3.837 4.170 -0.009 0.000 0.243 48 I C 2.140 178.121 176.117 -0.227 0.000 1.085 48 I CA 1.318 62.529 61.300 -0.149 0.000 1.347 48 I CB -0.575 37.355 38.000 -0.116 0.000 1.044 48 I HN 0.405 nan 8.210 nan 0.000 0.408 49 N N 1.192 119.764 118.700 -0.212 0.000 2.069 49 N HA -0.151 4.584 4.740 -0.009 0.000 0.191 49 N C 1.916 177.257 175.510 -0.281 0.000 1.031 49 N CA 1.697 54.582 53.050 -0.275 0.000 0.852 49 N CB -1.061 37.313 38.487 -0.189 0.000 1.018 49 N HN 0.444 nan 8.380 nan 0.000 0.423 50 G N 1.767 110.455 108.800 -0.186 0.000 2.491 50 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.218 50 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.218 50 G C 1.697 176.495 174.900 -0.171 0.000 1.180 50 G CA 0.730 45.742 45.100 -0.147 0.000 0.774 50 G HN 0.252 nan 8.290 nan 0.000 0.562 51 L N 0.206 121.317 121.223 -0.186 0.000 2.046 51 L HA -0.115 4.219 4.340 -0.009 0.000 0.208 51 L C 2.721 179.451 176.870 -0.234 0.000 1.077 51 L CA 1.439 56.171 54.840 -0.180 0.000 0.747 51 L CB -0.630 41.333 42.059 -0.159 0.000 0.896 51 L HN 0.290 nan 8.230 nan 0.000 0.432 52 N N -0.712 117.751 118.700 -0.395 0.000 2.149 52 N HA -0.186 4.549 4.740 -0.009 0.000 0.188 52 N C 1.829 177.020 175.510 -0.532 0.000 1.019 52 N CA 1.090 53.739 53.050 -0.667 0.000 0.857 52 N CB -0.074 37.536 38.487 -1.461 0.000 0.997 52 N HN 0.055 nan 8.380 nan 0.000 0.426 53 V N 0.671 120.350 119.914 -0.391 0.000 2.270 53 V HA -0.277 3.838 4.120 -0.009 0.000 0.245 53 V C 2.345 178.420 176.094 -0.032 0.000 1.043 53 V CA 1.384 63.620 62.300 -0.108 0.000 1.014 53 V CB -0.424 31.357 31.823 -0.070 0.000 0.645 53 V HN 0.518 nan 8.190 nan 0.000 0.447 54 C N -0.609 118.657 119.300 -0.057 0.000 2.425 54 C HA -0.177 4.277 4.460 -0.009 0.000 0.277 54 C C 2.780 177.770 174.990 0.000 0.000 1.280 54 C CA 1.380 60.390 59.018 -0.013 0.000 1.744 54 C CB -1.002 26.721 27.740 -0.030 0.000 1.989 54 C HN 0.694 nan 8.230 nan 0.000 0.491 55 Q N 1.435 121.218 119.800 -0.028 0.000 2.016 55 Q HA -0.235 4.099 4.340 -0.009 0.000 0.200 55 Q C 2.201 178.230 176.000 0.049 0.000 0.978 55 Q CA 1.832 57.634 55.803 -0.000 0.000 0.833 55 Q CB -0.173 28.551 28.738 -0.024 0.000 0.895 55 Q HN 0.525 nan 8.270 nan 0.000 0.427 56 K N 0.335 120.791 120.400 0.093 0.000 2.089 56 K HA -0.134 4.180 4.320 -0.009 0.000 0.210 56 K C 1.555 178.206 176.600 0.084 0.000 1.048 56 K CA 1.575 57.946 56.287 0.140 0.000 0.926 56 K CB -0.199 32.468 32.500 0.279 0.000 0.714 56 K HN 0.342 nan 8.250 nan 0.000 0.448 57 L N 0.621 121.885 121.223 0.067 0.000 2.628 57 L HA 0.139 4.474 4.340 -0.009 0.000 0.229 57 L C -0.401 176.568 176.870 0.164 0.000 1.137 57 L CA 0.039 54.917 54.840 0.065 0.000 0.909 57 L CB -0.267 41.767 42.059 -0.043 0.000 1.137 57 L HN 0.268 nan 8.230 nan 0.000 0.470 58 E N 0.705 120.970 120.200 0.108 0.000 2.269 58 E HA -0.232 4.113 4.350 -0.009 0.000 0.223 58 E C -0.180 176.483 176.600 0.105 0.000 1.244 58 E CA 0.241 56.696 56.400 0.092 0.000 0.713 58 E CB -1.512 28.240 29.700 0.087 0.000 1.178 58 E HN 0.458 nan 8.360 nan 0.000 0.370 59 I N 1.416 122.047 120.570 0.103 0.000 2.352 59 I HA 0.069 4.233 4.170 -0.009 0.000 0.290 59 I C 0.689 176.832 176.117 0.044 0.000 1.036 59 I CA -0.298 61.059 61.300 0.095 0.000 1.336 59 I CB 0.641 38.708 38.000 0.112 0.000 1.407 59 I HN 0.091 nan 8.210 nan 0.000 0.497 60 N N 7.046 125.768 118.700 0.035 0.000 3.105 60 N HA 0.299 5.033 4.740 -0.009 0.000 0.256 60 N C -1.087 174.431 175.510 0.013 0.000 1.174 60 N CA -0.005 53.053 53.050 0.014 0.000 1.030 60 N CB 1.358 39.853 38.487 0.012 0.000 1.305 60 N HN 0.201 nan 8.380 nan 0.000 0.509 61 V N 2.256 122.171 119.914 0.001 0.000 2.686 61 V HA 0.374 4.488 4.120 -0.009 0.000 0.306 61 V C -2.203 173.859 176.094 -0.053 0.000 1.065 61 V CA -1.754 60.549 62.300 0.005 0.000 0.894 61 V CB 2.734 34.577 31.823 0.034 0.000 1.004 61 V HN 0.270 nan 8.190 nan 0.000 0.424 62 P HA 0.164 nan 4.420 nan 0.000 0.264 62 P C -0.785 176.305 177.300 -0.349 0.000 1.193 62 P CA 0.132 63.072 63.100 -0.266 0.000 0.763 62 P CB 0.454 32.005 31.700 -0.248 0.000 0.810 63 V N 5.133 124.781 119.914 -0.445 0.000 2.435 63 V HA 0.339 4.453 4.120 -0.009 0.000 0.290 63 V C -0.509 175.256 176.094 -0.549 0.000 1.030 63 V CA -0.360 61.729 62.300 -0.351 0.000 0.881 63 V CB 0.592 32.294 31.823 -0.202 0.000 0.983 63 V HN 0.405 nan 8.190 nan 0.000 0.445 64 Y N 2.208 122.379 120.300 -0.216 0.000 2.376 64 Y HA 0.708 5.252 4.550 -0.009 0.000 0.340 64 Y C 0.439 176.228 175.900 -0.185 0.000 0.965 64 Y CA -0.735 57.234 58.100 -0.218 0.000 1.078 64 Y CB 1.860 40.146 38.460 -0.290 0.000 1.193 64 Y HN 0.703 nan 8.280 nan 0.000 0.452 65 A N 1.967 124.746 122.820 -0.069 0.000 2.363 65 A HA 0.688 5.003 4.320 -0.009 0.000 0.270 65 A C 0.548 177.942 177.584 -0.317 0.000 1.121 65 A CA 0.462 52.413 52.037 -0.142 0.000 0.800 65 A CB 0.069 18.991 19.000 -0.131 0.000 1.052 65 A HN 0.946 nan 8.150 nan 0.000 0.493 66 G N 1.144 109.794 108.800 -0.250 0.000 3.341 66 G HA2 0.482 4.436 3.960 -0.009 0.000 0.177 66 G HA3 0.482 4.436 3.960 -0.009 0.000 0.177 66 G C 0.036 174.896 174.900 -0.066 0.000 1.236 66 G CA -0.691 44.232 45.100 -0.295 0.000 0.888 66 G HN 0.537 nan 8.290 nan 0.000 0.644 67 M N 2.617 122.271 119.600 0.090 0.000 2.227 67 M HA 0.187 4.661 4.480 -0.009 0.000 0.349 67 M C -1.645 174.685 176.300 0.050 0.000 1.443 67 M CA -2.062 53.307 55.300 0.114 0.000 1.110 67 M CB 1.037 33.688 32.600 0.084 0.000 1.773 67 M HN 0.217 nan 8.290 nan 0.000 0.463 68 P HA 0.041 nan 4.420 nan 0.000 0.249 68 P C -0.326 176.983 177.300 0.016 0.000 1.229 68 P CA 0.645 63.760 63.100 0.026 0.000 0.788 68 P CB 0.714 32.431 31.700 0.030 0.000 1.072 69 Q N -0.039 119.769 119.800 0.013 0.000 2.435 69 Q HA 0.370 4.704 4.340 -0.009 0.000 0.282 69 Q C -2.888 173.101 176.000 -0.018 0.000 1.020 69 Q CA -2.036 53.765 55.803 -0.004 0.000 0.820 69 Q CB 2.413 31.151 28.738 -0.001 0.000 1.436 69 Q HN -0.027 nan 8.270 nan 0.000 0.395 70 P HA 0.130 nan 4.420 nan 0.000 0.273 70 P C 0.904 178.182 177.300 -0.038 0.000 1.250 70 P CA -0.147 62.917 63.100 -0.059 0.000 0.793 70 P CB 0.556 32.196 31.700 -0.100 0.000 1.011 71 I N -2.209 118.339 120.570 -0.036 0.000 2.493 71 I HA -0.112 4.052 4.170 -0.009 0.000 0.254 71 I C 1.804 177.910 176.117 -0.017 0.000 1.160 71 I CA 1.729 63.016 61.300 -0.021 0.000 1.445 71 I CB -0.292 37.697 38.000 -0.017 0.000 1.086 71 I HN 0.183 nan 8.210 nan 0.000 0.433 72 M N 0.739 120.327 119.600 -0.020 0.000 2.069 72 M HA 0.210 4.684 4.480 -0.009 0.000 0.208 72 M C 0.781 177.075 176.300 -0.009 0.000 1.459 72 M CA -0.099 55.196 55.300 -0.008 0.000 0.992 72 M CB 0.646 33.249 32.600 0.006 0.000 1.566 72 M HN 0.181 nan 8.290 nan 0.000 0.571 73 R N 1.465 121.957 120.500 -0.012 0.000 2.726 73 R HA 0.225 4.559 4.340 -0.009 0.000 0.272 73 R C -0.460 175.820 176.300 -0.032 0.000 1.097 73 R CA -0.434 55.661 56.100 -0.007 0.000 1.198 73 R CB 0.129 30.434 30.300 0.008 0.000 1.114 73 R HN 0.157 nan 8.270 nan 0.000 0.550 74 Q N 1.704 121.487 119.800 -0.028 0.000 2.311 74 Q HA -0.048 4.287 4.340 -0.009 0.000 0.272 74 Q C -0.418 175.553 176.000 -0.049 0.000 1.012 74 Q CA 0.400 56.187 55.803 -0.027 0.000 0.891 74 Q CB 0.911 29.642 28.738 -0.010 0.000 1.201 74 Q HN 0.602 nan 8.270 nan 0.000 0.391 75 Q N 2.536 122.316 119.800 -0.034 0.000 2.349 75 Q HA 0.238 4.572 4.340 -0.009 0.000 0.287 75 Q C -0.417 175.573 176.000 -0.017 0.000 1.044 75 Q CA 0.172 55.951 55.803 -0.039 0.000 0.918 75 Q CB 0.382 29.114 28.738 -0.010 0.000 1.242 75 Q HN 0.631 nan 8.270 nan 0.000 0.405 76 I N 0.805 121.357 120.570 -0.031 0.000 2.828 76 I HA 0.722 4.886 4.170 -0.009 0.000 0.302 76 I C -0.569 175.623 176.117 0.126 0.000 1.101 76 I CA -1.248 60.082 61.300 0.051 0.000 1.031 76 I CB 1.749 39.755 38.000 0.009 0.000 1.231 76 I HN 0.450 nan 8.210 nan 0.000 0.427 77 V N 1.331 121.377 119.914 0.220 0.000 3.181 77 V HA 0.961 5.076 4.120 -0.009 0.000 0.314 77 V C 0.156 176.443 176.094 0.321 0.000 1.173 77 V CA -0.357 62.104 62.300 0.268 0.000 1.052 77 V CB 1.570 33.496 31.823 0.171 0.000 1.123 77 V HN 1.073 nan 8.190 nan 0.000 0.454 78 A N 0.624 123.544 122.820 0.167 0.000 3.214 78 A HA 0.403 4.717 4.320 -0.009 0.000 0.304 78 A C 0.866 178.567 177.584 0.195 0.000 0.969 78 A CA 0.189 52.318 52.037 0.154 0.000 0.986 78 A CB -0.788 18.103 19.000 -0.183 0.000 1.073 78 A HN 0.984 nan 8.150 nan 0.000 0.487 79 D N 1.392 121.904 120.400 0.186 0.000 2.182 79 D HA -0.267 4.368 4.640 -0.009 0.000 0.201 79 D C 1.286 177.689 176.300 0.171 0.000 0.986 79 D CA 1.518 55.622 54.000 0.174 0.000 0.847 79 D CB -0.313 40.568 40.800 0.135 0.000 0.942 79 D HN 0.546 nan 8.370 nan 0.000 0.467 80 N N 1.777 120.554 118.700 0.128 0.000 2.104 80 N HA -0.196 4.538 4.740 -0.009 0.000 0.190 80 N C 1.840 177.347 175.510 -0.004 0.000 1.024 80 N CA 1.109 54.185 53.050 0.042 0.000 0.853 80 N CB -0.558 37.916 38.487 -0.020 0.000 1.008 80 N HN 0.244 nan 8.380 nan 0.000 0.424 81 I N 0.189 120.764 120.570 0.008 0.000 2.480 81 I HA -0.070 4.095 4.170 -0.009 0.000 0.251 81 I C 1.024 177.096 176.117 -0.075 0.000 1.124 81 I CA 1.113 62.327 61.300 -0.143 0.000 1.444 81 I CB -1.120 36.760 38.000 -0.201 0.000 1.098 81 I HN 0.209 nan 8.210 nan 0.000 0.428 82 H N -0.002 119.261 119.070 0.321 0.000 2.755 82 H HA 0.458 5.008 4.556 -0.010 0.000 0.273 82 H C 0.935 176.487 175.328 0.373 0.000 1.055 82 H CA 0.461 56.802 56.048 0.488 0.000 1.191 82 H CB 0.525 30.460 29.762 0.289 0.000 1.536 82 H HN 0.359 nan 8.280 nan 0.000 0.529 83 G N 0.697 109.760 108.800 0.438 0.000 2.828 83 G HA2 -0.337 3.618 3.960 -0.009 0.000 0.463 83 G HA3 -0.337 3.618 3.960 -0.009 0.000 0.463 83 G C 0.239 175.210 174.900 0.117 0.000 1.394 83 G CA 0.082 45.326 45.100 0.240 0.000 0.862 83 G HN 0.339 nan 8.290 nan 0.000 0.540 84 D N -0.840 119.601 120.400 0.068 0.000 2.104 84 D HA -0.100 4.534 4.640 -0.009 0.000 0.194 84 D C 2.838 179.150 176.300 0.020 0.000 0.994 84 D CA 3.234 57.263 54.000 0.047 0.000 0.830 84 D CB -0.107 40.715 40.800 0.037 0.000 0.959 84 D HN 0.904 nan 8.370 nan 0.000 0.452 85 T N -3.673 110.871 114.554 -0.017 0.000 3.035 85 T HA 0.149 4.494 4.350 -0.009 0.000 0.268 85 T C 1.790 176.468 174.700 -0.038 0.000 1.109 85 T CA 1.269 63.351 62.100 -0.030 0.000 1.119 85 T CB 0.065 68.906 68.868 -0.045 0.000 0.900 85 T HN 0.269 nan 8.240 nan 0.000 0.503 86 G N 0.668 109.458 108.800 -0.016 0.000 2.217 86 G HA2 -0.169 3.786 3.960 -0.009 0.000 0.246 86 G HA3 -0.169 3.786 3.960 -0.009 0.000 0.246 86 G C 0.126 174.967 174.900 -0.099 0.000 0.990 86 G CA 0.217 45.315 45.100 -0.003 0.000 0.627 86 G HN 0.925 nan 8.290 nan 0.000 0.522 87 L N 1.700 122.799 121.223 -0.208 0.000 2.685 87 L HA 0.465 4.799 4.340 -0.009 0.000 0.297 87 L C -0.611 176.075 176.870 -0.306 0.000 1.367 87 L CA -0.992 53.566 54.840 -0.470 0.000 0.703 87 L CB 0.384 42.273 42.059 -0.284 0.000 1.039 87 L HN 0.043 nan 8.230 nan 0.000 0.529 88 D N 0.844 121.020 120.400 -0.373 0.000 2.443 88 D HA 0.609 5.244 4.640 -0.009 0.000 0.239 88 D C 1.010 177.171 176.300 -0.232 0.000 1.136 88 D CA 1.318 55.055 54.000 -0.439 0.000 0.879 88 D CB 1.553 41.816 40.800 -0.896 0.000 1.195 88 D HN 0.564 nan 8.370 nan 0.000 0.443 89 G N 2.206 110.944 108.800 -0.103 0.000 1.937 89 G HA2 -0.105 3.849 3.960 -0.009 0.000 0.075 89 G HA3 -0.105 3.849 3.960 -0.009 0.000 0.075 89 G C -2.376 172.474 174.900 -0.084 0.000 2.264 89 G CA -0.555 44.545 45.100 -0.001 0.000 1.288 89 G HN 0.547 nan 8.290 nan 0.000 0.396 90 P HA 0.555 nan 4.420 nan 0.000 0.272 90 P C -0.231 176.732 177.300 -0.561 0.000 1.223 90 P CA -0.086 62.771 63.100 -0.405 0.000 0.784 90 P CB 1.798 33.128 31.700 -0.617 0.000 0.923 91 V N 3.103 122.711 119.914 -0.510 0.000 2.607 91 V HA 0.267 4.382 4.120 -0.009 0.000 0.289 91 V C -0.103 175.611 176.094 -0.633 0.000 1.053 91 V CA 0.229 62.288 62.300 -0.401 0.000 0.996 91 V CB -0.213 31.492 31.823 -0.196 0.000 0.995 91 V HN 0.368 nan 8.190 nan 0.000 0.476 92 F N 2.387 122.320 119.950 -0.028 0.000 2.547 92 F HA 0.495 5.016 4.527 -0.009 0.000 0.316 92 F C 0.372 176.158 175.800 -0.023 0.000 1.121 92 F CA -1.035 56.948 58.000 -0.028 0.000 0.911 92 F CB 1.425 40.402 39.000 -0.037 0.000 1.179 92 F HN 0.384 nan 8.300 nan 0.000 0.443 93 E N 2.159 122.458 120.200 0.163 0.000 2.410 93 E HA 0.210 4.554 4.350 -0.009 0.000 0.255 93 E C -2.251 174.394 176.600 0.075 0.000 1.194 93 E CA -1.538 54.915 56.400 0.088 0.000 0.955 93 E CB -0.102 29.633 29.700 0.059 0.000 0.988 93 E HN 0.250 nan 8.360 nan 0.000 0.461 94 P HA 0.052 nan 4.420 nan 0.000 0.269 94 P C -0.209 177.095 177.300 0.007 0.000 1.209 94 P CA 0.028 63.140 63.100 0.020 0.000 0.776 94 P CB 0.395 32.102 31.700 0.011 0.000 0.876 95 L N 2.341 123.556 121.223 -0.014 0.000 2.410 95 L HA 0.106 4.441 4.340 -0.009 0.000 0.273 95 L C 1.266 178.120 176.870 -0.027 0.000 1.144 95 L CA 0.446 55.266 54.840 -0.033 0.000 0.863 95 L CB 0.363 42.387 42.059 -0.058 0.000 1.140 95 L HN 0.545 nan 8.230 nan 0.000 0.463 96 T N 0.774 115.313 114.554 -0.026 0.000 3.228 96 T HA 0.281 4.625 4.350 -0.009 0.000 0.278 96 T C 0.148 174.829 174.700 -0.033 0.000 1.014 96 T CA -0.683 61.404 62.100 -0.023 0.000 0.904 96 T CB -0.035 68.826 68.868 -0.012 0.000 1.110 96 T HN 0.701 nan 8.240 nan 0.000 0.541 97 R N 0.157 120.629 120.500 -0.047 0.000 2.817 97 R HA 0.744 5.078 4.340 -0.009 0.000 0.268 97 R C -1.430 174.825 176.300 -0.076 0.000 1.027 97 R CA -1.084 54.979 56.100 -0.061 0.000 0.928 97 R CB 1.206 31.467 30.300 -0.065 0.000 1.228 97 R HN 0.344 nan 8.270 nan 0.000 0.469 98 Q N 0.686 120.431 119.800 -0.091 0.000 2.534 98 Q HA 0.629 4.963 4.340 -0.009 0.000 0.290 98 Q C -1.355 174.562 176.000 -0.138 0.000 0.991 98 Q CA -1.181 54.562 55.803 -0.101 0.000 0.783 98 Q CB 2.023 30.713 28.738 -0.079 0.000 1.470 98 Q HN 0.757 nan 8.270 nan 0.000 0.406 99 A N 1.723 124.458 122.820 -0.142 0.000 2.540 99 A HA 0.164 4.478 4.320 -0.009 0.000 0.239 99 A C 0.156 177.615 177.584 -0.208 0.000 1.061 99 A CA -0.122 51.804 52.037 -0.186 0.000 0.758 99 A CB 0.020 18.935 19.000 -0.140 0.000 0.991 99 A HN 0.595 nan 8.150 nan 0.000 0.502 100 E N 1.387 121.377 120.200 -0.350 0.000 2.438 100 E HA 0.005 4.349 4.350 -0.009 0.000 0.261 100 E C 1.566 178.093 176.600 -0.121 0.000 1.103 100 E CA 0.818 57.031 56.400 -0.312 0.000 0.959 100 E CB 0.418 29.713 29.700 -0.675 0.000 0.958 100 E HN 0.779 nan 8.360 nan 0.000 0.447 101 S N 0.437 116.116 115.700 -0.035 0.000 2.414 101 S HA -0.058 4.407 4.470 -0.009 0.000 0.227 101 S C 0.858 175.510 174.600 0.087 0.000 1.022 101 S CA 0.392 58.604 58.200 0.020 0.000 0.958 101 S CB -0.217 62.997 63.200 0.023 0.000 0.797 101 S HN 0.403 nan 8.310 nan 0.000 0.493 102 T N 2.689 117.336 114.554 0.154 0.000 2.934 102 T HA 0.079 4.423 4.350 -0.009 0.000 0.306 102 T C -0.035 174.819 174.700 0.258 0.000 1.042 102 T CA 0.153 62.389 62.100 0.226 0.000 1.145 102 T CB 0.005 69.052 68.868 0.298 0.000 0.982 102 T HN 0.534 nan 8.240 nan 0.000 0.544 103 H N 1.507 120.654 119.070 0.128 0.000 2.732 103 H HA 0.396 4.946 4.556 -0.010 0.000 0.351 103 H C 1.335 176.729 175.328 0.110 0.000 1.090 103 H CA 0.218 56.329 56.048 0.105 0.000 1.431 103 H CB 0.537 30.335 29.762 0.061 0.000 1.447 103 H HN 0.704 nan 8.280 nan 0.000 0.582 104 A N 4.012 126.774 122.820 -0.097 0.000 1.940 104 A HA -0.185 4.129 4.320 -0.009 0.000 0.219 104 A C 2.312 180.005 177.584 0.182 0.000 1.176 104 A CA 1.876 53.939 52.037 0.044 0.000 0.631 104 A CB -0.798 18.185 19.000 -0.027 0.000 0.814 104 A HN 0.571 nan 8.150 nan 0.000 0.446 105 V N 0.023 120.166 119.914 0.382 0.000 2.358 105 V HA -0.261 3.854 4.120 -0.009 0.000 0.246 105 V C 2.519 178.676 176.094 0.106 0.000 1.047 105 V CA 2.398 64.825 62.300 0.212 0.000 1.035 105 V CB -0.673 31.244 31.823 0.157 0.000 0.658 105 V HN 0.706 nan 8.190 nan 0.000 0.452 106 K N -0.532 119.946 120.400 0.130 0.000 2.026 106 K HA -0.249 4.065 4.320 -0.009 0.000 0.208 106 K C 2.286 178.901 176.600 0.025 0.000 1.048 106 K CA 1.890 58.214 56.287 0.061 0.000 0.929 106 K CB -0.445 32.105 32.500 0.083 0.000 0.713 106 K HN 0.494 nan 8.250 nan 0.000 0.439 107 Y N 1.353 121.585 120.300 -0.113 0.000 2.151 107 Y HA -0.249 4.295 4.550 -0.010 0.000 0.284 107 Y C 1.673 177.444 175.900 -0.215 0.000 1.166 107 Y CA 1.837 59.770 58.100 -0.279 0.000 1.163 107 Y CB -0.152 37.861 38.460 -0.745 0.000 0.974 107 Y HN 0.069 nan 8.280 nan 0.000 0.511 108 I N -0.391 120.039 120.570 -0.234 0.000 2.252 108 I HA -0.308 3.856 4.170 -0.009 0.000 0.245 108 I C 2.331 178.303 176.117 -0.241 0.000 1.102 108 I CA 1.326 62.462 61.300 -0.272 0.000 1.385 108 I CB -0.313 37.645 38.000 -0.070 0.000 1.064 108 I HN 0.245 nan 8.210 nan 0.000 0.414 109 I N 0.564 121.046 120.570 -0.147 0.000 2.113 109 I HA -0.308 3.856 4.170 -0.009 0.000 0.238 109 I C 2.137 178.176 176.117 -0.130 0.000 1.070 109 I CA 1.506 62.741 61.300 -0.109 0.000 1.332 109 I CB -0.602 37.361 38.000 -0.061 0.000 1.044 109 I HN 0.220 nan 8.210 nan 0.000 0.402 110 D N 0.622 120.941 120.400 -0.136 0.000 2.104 110 D HA -0.154 4.481 4.640 -0.009 0.000 0.194 110 D C 2.197 178.395 176.300 -0.169 0.000 0.994 110 D CA 1.717 55.644 54.000 -0.122 0.000 0.830 110 D CB -0.527 40.222 40.800 -0.085 0.000 0.959 110 D HN 0.283 nan 8.370 nan 0.000 0.452 111 T N 0.926 115.295 114.554 -0.309 0.000 2.788 111 T HA -0.061 4.284 4.350 -0.009 0.000 0.268 111 T C 2.213 176.786 174.700 -0.212 0.000 1.044 111 T CA 0.558 62.459 62.100 -0.332 0.000 1.139 111 T CB -0.204 68.267 68.868 -0.663 0.000 0.867 111 T HN 0.120 nan 8.240 nan 0.000 0.454 112 L N 0.053 121.158 121.223 -0.198 0.000 2.072 112 L HA -0.034 4.300 4.340 -0.009 0.000 0.205 112 L C 2.730 179.547 176.870 -0.089 0.000 1.079 112 L CA 0.753 55.518 54.840 -0.126 0.000 0.752 112 L CB -0.461 41.531 42.059 -0.112 0.000 0.906 112 L HN 0.220 nan 8.230 nan 0.000 0.436 113 M N -0.248 119.301 119.600 -0.086 0.000 2.080 113 M HA -0.174 4.301 4.480 -0.009 0.000 0.260 113 M C 2.513 178.782 176.300 -0.051 0.000 1.068 113 M CA 2.022 57.286 55.300 -0.061 0.000 1.109 113 M CB -1.401 31.166 32.600 -0.055 0.000 1.342 113 M HN 0.275 nan 8.290 nan 0.000 0.405 114 A N 0.246 123.031 122.820 -0.059 0.000 2.067 114 A HA -0.015 4.300 4.320 -0.009 0.000 0.219 114 A C 1.630 179.191 177.584 -0.038 0.000 1.158 114 A CA 1.059 53.070 52.037 -0.044 0.000 0.661 114 A CB -0.684 18.289 19.000 -0.046 0.000 0.801 114 A HN 0.578 nan 8.150 nan 0.000 0.452 115 S N -0.758 114.913 115.700 -0.048 0.000 2.626 115 S HA 0.205 4.670 4.470 -0.009 0.000 0.257 115 S C 0.237 174.821 174.600 -0.026 0.000 1.288 115 S CA 0.408 58.585 58.200 -0.037 0.000 0.980 115 S CB 0.702 63.874 63.200 -0.047 0.000 0.975 115 S HN 0.234 nan 8.310 nan 0.000 0.577 116 D N -0.825 119.563 120.400 -0.019 0.000 2.368 116 D HA 0.368 5.003 4.640 -0.009 0.000 0.218 116 D C 1.091 177.383 176.300 -0.014 0.000 1.112 116 D CA 0.874 54.866 54.000 -0.014 0.000 0.834 116 D CB -0.236 40.559 40.800 -0.008 0.000 0.953 116 D HN 0.963 nan 8.370 nan 0.000 0.505 117 G N 1.161 109.950 108.800 -0.019 0.000 2.136 117 G HA2 -0.283 3.671 3.960 -0.009 0.000 0.242 117 G HA3 -0.283 3.671 3.960 -0.009 0.000 0.242 117 G C 0.787 175.679 174.900 -0.012 0.000 0.989 117 G CA 0.296 45.385 45.100 -0.018 0.000 0.682 117 G HN 0.368 nan 8.290 nan 0.000 0.522 118 D N -0.369 120.025 120.400 -0.009 0.000 2.398 118 D HA 0.264 4.899 4.640 -0.009 0.000 0.210 118 D C 1.244 177.546 176.300 0.002 0.000 1.094 118 D CA -0.208 53.791 54.000 -0.001 0.000 0.839 118 D CB 0.104 40.906 40.800 0.003 0.000 0.963 118 D HN 0.533 nan 8.370 nan 0.000 0.506 119 I N 0.857 121.424 120.570 -0.006 0.000 2.395 119 I HA 0.150 4.314 4.170 -0.009 0.000 0.289 119 I C 0.325 176.442 176.117 0.001 0.000 1.023 119 I CA -0.091 61.208 61.300 -0.002 0.000 1.350 119 I CB 1.597 39.585 38.000 -0.021 0.000 1.409 119 I HN -0.217 nan 8.210 nan 0.000 0.507 120 T N 7.171 121.735 114.554 0.017 0.000 2.837 120 T HA 0.496 4.840 4.350 -0.009 0.000 0.285 120 T C -0.030 174.683 174.700 0.021 0.000 0.984 120 T CA -0.515 61.597 62.100 0.021 0.000 1.049 120 T CB 0.896 69.789 68.868 0.043 0.000 0.947 120 T HN 0.279 nan 8.240 nan 0.000 0.472 121 L N 3.022 124.250 121.223 0.008 0.000 2.307 121 L HA 0.566 4.901 4.340 -0.009 0.000 0.282 121 L C -0.422 176.459 176.870 0.019 0.000 1.051 121 L CA -0.868 53.978 54.840 0.010 0.000 0.804 121 L CB 1.432 43.485 42.059 -0.011 0.000 1.197 121 L HN 0.363 nan 8.230 nan 0.000 0.431 122 V N 3.781 123.716 119.914 0.036 0.000 2.315 122 V HA 0.256 4.370 4.120 -0.009 0.000 0.265 122 V C -2.379 173.741 176.094 0.043 0.000 1.019 122 V CA -1.365 60.961 62.300 0.043 0.000 0.824 122 V CB 1.043 32.907 31.823 0.067 0.000 1.072 122 V HN 0.585 nan 8.190 nan 0.000 0.448 123 P HA 0.331 nan 4.420 nan 0.000 0.292 123 P C 0.265 177.589 177.300 0.041 0.000 1.287 123 P CA -0.174 62.944 63.100 0.030 0.000 0.800 123 P CB 1.704 33.412 31.700 0.013 0.000 0.945 124 V N 0.190 120.135 119.914 0.053 0.000 3.261 124 V HA 0.630 4.744 4.120 -0.009 0.000 0.330 124 V C 0.227 176.366 176.094 0.075 0.000 1.461 124 V CA 0.214 62.555 62.300 0.068 0.000 1.127 124 V CB 0.402 32.276 31.823 0.084 0.000 1.044 124 V HN 0.539 nan 8.190 nan 0.000 0.499 125 G N 0.272 109.108 108.800 0.060 0.000 3.211 125 G HA2 0.746 4.701 3.960 -0.009 0.000 0.262 125 G HA3 0.746 4.701 3.960 -0.009 0.000 0.262 125 G C -3.238 171.675 174.900 0.021 0.000 1.352 125 G CA -1.982 43.159 45.100 0.068 0.000 1.004 125 G HN 0.201 nan 8.290 nan 0.000 0.559 126 P HA 0.144 nan 4.420 nan 0.000 0.269 126 P C 0.313 177.587 177.300 -0.043 0.000 1.211 126 P CA 0.034 63.077 63.100 -0.095 0.000 0.781 126 P CB 0.637 32.238 31.700 -0.164 0.000 0.877 127 L N 0.619 121.815 121.223 -0.045 0.000 2.685 127 L HA 0.035 4.370 4.340 -0.009 0.000 0.233 127 L C 1.748 178.610 176.870 -0.013 0.000 1.173 127 L CA 0.302 55.133 54.840 -0.014 0.000 0.961 127 L CB -0.540 41.525 42.059 0.009 0.000 1.217 127 L HN 0.331 nan 8.230 nan 0.000 0.478 128 S N 0.420 116.106 115.700 -0.023 0.000 2.372 128 S HA -0.217 4.247 4.470 -0.009 0.000 0.227 128 S C 1.700 176.308 174.600 0.014 0.000 1.044 128 S CA 1.775 59.968 58.200 -0.011 0.000 1.050 128 S CB -0.280 62.912 63.200 -0.013 0.000 0.901 128 S HN 0.539 nan 8.310 nan 0.000 0.447 129 N N 1.279 119.994 118.700 0.026 0.000 2.188 129 N HA 0.020 4.755 4.740 -0.009 0.000 0.184 129 N C 1.579 177.107 175.510 0.030 0.000 1.018 129 N CA 0.920 53.999 53.050 0.048 0.000 0.858 129 N CB -0.382 38.137 38.487 0.053 0.000 0.989 129 N HN 0.344 nan 8.380 nan 0.000 0.426 130 I N 0.585 121.163 120.570 0.014 0.000 2.333 130 I HA -0.040 4.124 4.170 -0.009 0.000 0.246 130 I C 2.200 178.314 176.117 -0.005 0.000 1.106 130 I CA 0.586 61.886 61.300 -0.000 0.000 1.411 130 I CB -1.423 36.571 38.000 -0.010 0.000 1.082 130 I HN -0.023 nan 8.210 nan 0.000 0.420 131 A N 0.899 123.718 122.820 -0.002 0.000 1.930 131 A HA -0.073 4.242 4.320 -0.009 0.000 0.217 131 A C 2.523 180.104 177.584 -0.004 0.000 1.175 131 A CA 1.322 53.357 52.037 -0.003 0.000 0.627 131 A CB -0.777 18.223 19.000 -0.001 0.000 0.815 131 A HN 0.233 nan 8.150 nan 0.000 0.443 132 V N -0.169 119.745 119.914 0.000 0.000 2.358 132 V HA -0.199 3.916 4.120 -0.009 0.000 0.246 132 V C 3.039 179.128 176.094 -0.008 0.000 1.047 132 V CA 1.800 64.098 62.300 -0.004 0.000 1.035 132 V CB -1.213 30.610 31.823 0.001 0.000 0.658 132 V HN 0.589 nan 8.190 nan 0.000 0.452 133 A N -0.421 122.398 122.820 -0.002 0.000 1.877 133 A HA -0.236 4.079 4.320 -0.009 0.000 0.216 133 A C 2.263 179.835 177.584 -0.019 0.000 1.186 133 A CA 2.211 54.242 52.037 -0.011 0.000 0.620 133 A CB -0.506 18.488 19.000 -0.011 0.000 0.822 133 A HN 0.476 nan 8.150 nan 0.000 0.443 134 M N -1.298 118.292 119.600 -0.018 0.000 2.108 134 M HA -0.149 4.325 4.480 -0.009 0.000 0.261 134 M C 2.277 178.567 176.300 -0.017 0.000 1.066 134 M CA 1.286 56.574 55.300 -0.020 0.000 1.107 134 M CB -0.265 32.324 32.600 -0.020 0.000 1.356 134 M HN 0.222 nan 8.290 nan 0.000 0.406 135 R N -0.388 120.104 120.500 -0.014 0.000 2.127 135 R HA 0.058 4.393 4.340 -0.009 0.000 0.217 135 R C 1.918 178.208 176.300 -0.016 0.000 1.074 135 R CA 0.939 57.032 56.100 -0.012 0.000 0.991 135 R CB -0.650 29.645 30.300 -0.009 0.000 0.895 135 R HN 0.470 nan 8.270 nan 0.000 0.450 136 M N 0.051 119.640 119.600 -0.019 0.000 2.200 136 M HA -0.112 4.363 4.480 -0.009 0.000 0.265 136 M C 0.122 176.408 176.300 -0.022 0.000 1.066 136 M CA 1.415 56.701 55.300 -0.023 0.000 1.127 136 M CB 0.411 32.994 32.600 -0.028 0.000 1.379 136 M HN -0.178 nan 8.290 nan 0.000 0.420 137 Q N -0.071 119.716 119.800 -0.023 0.000 3.090 137 Q HA 0.305 4.640 4.340 -0.009 0.000 0.241 137 Q C -2.372 173.614 176.000 -0.024 0.000 0.958 137 Q CA -1.905 53.883 55.803 -0.024 0.000 0.715 137 Q CB 1.047 29.767 28.738 -0.029 0.000 1.298 137 Q HN 0.040 nan 8.270 nan 0.000 0.468 138 P HA -0.134 nan 4.420 nan 0.000 0.220 138 P C 0.537 177.825 177.300 -0.020 0.000 1.144 138 P CA 1.454 64.543 63.100 -0.018 0.000 0.800 138 P CB 0.326 32.018 31.700 -0.014 0.000 0.772 139 A N -0.113 122.694 122.820 -0.022 0.000 2.168 139 A HA -0.109 4.206 4.320 -0.009 0.000 0.215 139 A C 1.953 179.521 177.584 -0.028 0.000 1.152 139 A CA 0.780 52.804 52.037 -0.023 0.000 0.716 139 A CB -1.460 17.527 19.000 -0.021 0.000 0.794 139 A HN 0.375 nan 8.150 nan 0.000 0.465 140 I N -3.174 117.376 120.570 -0.033 0.000 2.614 140 I HA -0.155 4.010 4.170 -0.009 0.000 0.258 140 I C 1.866 177.961 176.117 -0.037 0.000 1.189 140 I CA 0.906 62.182 61.300 -0.040 0.000 1.462 140 I CB -0.365 37.605 38.000 -0.049 0.000 1.092 140 I HN 0.191 nan 8.210 nan 0.000 0.442 141 L N 1.572 122.777 121.223 -0.031 0.000 1.989 141 L HA -0.090 4.245 4.340 -0.009 0.000 0.211 141 L C 0.171 177.024 176.870 -0.028 0.000 1.071 141 L CA 1.721 56.543 54.840 -0.030 0.000 0.749 141 L CB -2.350 39.695 42.059 -0.025 0.000 0.890 141 L HN 0.299 nan 8.230 nan 0.000 0.431 142 P HA -0.138 nan 4.420 nan 0.000 0.223 142 P C 1.091 178.377 177.300 -0.022 0.000 1.151 142 P CA 1.129 64.217 63.100 -0.020 0.000 0.787 142 P CB -0.093 31.597 31.700 -0.017 0.000 0.788 143 K N -0.134 120.250 120.400 -0.027 0.000 2.365 143 K HA 0.044 4.358 4.320 -0.009 0.000 0.199 143 K C 1.053 177.634 176.600 -0.032 0.000 1.045 143 K CA 0.355 56.624 56.287 -0.031 0.000 0.962 143 K CB -0.315 32.162 32.500 -0.039 0.000 0.759 143 K HN 0.332 nan 8.250 nan 0.000 0.469 144 I N 2.058 122.608 120.570 -0.033 0.000 2.363 144 I HA 0.073 4.238 4.170 -0.009 0.000 0.292 144 I C 1.801 177.904 176.117 -0.023 0.000 1.075 144 I CA -0.142 61.139 61.300 -0.032 0.000 1.333 144 I CB 0.873 38.850 38.000 -0.039 0.000 1.415 144 I HN 0.011 nan 8.210 nan 0.000 0.502 145 R N 5.143 125.634 120.500 -0.015 0.000 2.091 145 R HA -0.042 4.293 4.340 -0.009 0.000 0.238 145 R C 0.414 176.711 176.300 -0.005 0.000 1.136 145 R CA 1.550 57.646 56.100 -0.006 0.000 0.959 145 R CB 0.319 30.621 30.300 0.003 0.000 0.856 145 R HN 0.777 nan 8.270 nan 0.000 0.437 146 E N -1.144 119.052 120.200 -0.007 0.000 2.388 146 E HA 0.256 4.601 4.350 -0.009 0.000 0.281 146 E C -1.715 174.871 176.600 -0.023 0.000 1.046 146 E CA -0.622 55.772 56.400 -0.010 0.000 0.825 146 E CB 1.257 30.969 29.700 0.021 0.000 1.243 146 E HN 0.137 nan 8.360 nan 0.000 0.438 147 I N 2.799 123.338 120.570 -0.052 0.000 2.389 147 I HA 0.335 4.499 4.170 -0.009 0.000 0.288 147 I C -0.707 175.365 176.117 -0.075 0.000 0.999 147 I CA -0.948 60.312 61.300 -0.067 0.000 1.129 147 I CB 1.763 39.696 38.000 -0.113 0.000 1.288 147 I HN 0.184 nan 8.210 nan 0.000 0.444 148 V N 7.346 127.236 119.914 -0.040 0.000 2.311 148 V HA 0.377 4.491 4.120 -0.009 0.000 0.275 148 V C -0.168 175.902 176.094 -0.039 0.000 1.022 148 V CA -0.590 61.676 62.300 -0.057 0.000 0.830 148 V CB 1.049 32.876 31.823 0.007 0.000 1.012 148 V HN 0.513 nan 8.190 nan 0.000 0.452 149 L N 2.802 123.990 121.223 -0.059 0.000 2.342 149 L HA 0.803 5.138 4.340 -0.009 0.000 0.271 149 L C -0.483 176.393 176.870 0.010 0.000 1.008 149 L CA -0.615 54.216 54.840 -0.016 0.000 0.818 149 L CB 1.745 43.790 42.059 -0.024 0.000 1.296 149 L HN 0.498 nan 8.230 nan 0.000 0.427 150 M N 2.780 122.403 119.600 0.038 0.000 2.080 150 M HA 0.767 5.241 4.480 -0.009 0.000 0.350 150 M C -0.279 176.053 176.300 0.053 0.000 1.173 150 M CA 0.089 55.421 55.300 0.052 0.000 1.052 150 M CB 0.042 32.690 32.600 0.079 0.000 1.577 150 M HN 1.063 nan 8.290 nan 0.000 0.455 151 G N 2.335 111.165 108.800 0.049 0.000 2.361 151 G HA2 0.501 4.455 3.960 -0.009 0.000 0.299 151 G HA3 0.501 4.455 3.960 -0.009 0.000 0.299 151 G C -0.586 174.333 174.900 0.033 0.000 1.544 151 G CA 0.309 45.434 45.100 0.042 0.000 0.860 151 G HN 1.236 nan 8.290 nan 0.000 0.610 152 G N -0.821 107.969 108.800 -0.017 0.000 2.750 152 G HA2 0.512 4.467 3.960 -0.009 0.000 0.228 152 G HA3 0.512 4.467 3.960 -0.009 0.000 0.228 152 G C 0.136 175.005 174.900 -0.051 0.000 1.367 152 G CA 0.931 45.999 45.100 -0.053 0.000 0.871 152 G HN 2.864 nan 8.290 nan 0.000 0.560 153 A N -1.907 120.878 122.820 -0.059 0.000 2.562 153 A HA 0.707 5.022 4.320 -0.009 0.000 0.305 153 A C -0.165 177.387 177.584 -0.054 0.000 1.059 153 A CA 0.532 52.509 52.037 -0.101 0.000 0.835 153 A CB 0.054 18.974 19.000 -0.133 0.000 1.299 153 A HN 2.326 nan 8.150 nan 0.000 0.392 154 Y N 1.295 121.568 120.300 -0.044 0.000 2.475 154 Y HA 0.449 4.992 4.550 -0.011 0.000 0.289 154 Y C 1.199 177.078 175.900 -0.036 0.000 1.121 154 Y CA 0.813 58.887 58.100 -0.043 0.000 1.257 154 Y CB -0.348 38.093 38.460 -0.031 0.000 1.026 154 Y HN 0.686 nan 8.280 nan 0.000 0.555 155 G N 0.477 109.122 108.800 -0.257 0.000 3.411 155 G HA2 0.252 4.207 3.960 -0.009 0.000 0.186 155 G HA3 0.252 4.207 3.960 -0.009 0.000 0.186 155 G C -0.551 174.280 174.900 -0.117 0.000 1.766 155 G CA -0.190 44.812 45.100 -0.162 0.000 0.971 155 G HN 0.172 nan 8.290 nan 0.000 0.590 156 T N 0.682 115.158 114.554 -0.129 0.000 2.856 156 T HA 0.527 4.871 4.350 -0.009 0.000 0.292 156 T C 0.785 175.408 174.700 -0.128 0.000 0.980 156 T CA 0.178 62.215 62.100 -0.106 0.000 1.091 156 T CB 1.234 70.047 68.868 -0.091 0.000 0.936 156 T HN 0.583 nan 8.240 nan 0.000 0.503 157 G N 1.914 110.644 108.800 -0.117 0.000 2.508 157 G HA2 0.279 4.233 3.960 -0.009 0.000 0.278 157 G HA3 0.279 4.233 3.960 -0.009 0.000 0.278 157 G C 0.750 175.547 174.900 -0.171 0.000 1.389 157 G CA -0.502 44.521 45.100 -0.129 0.000 1.050 157 G HN 0.718 nan 8.290 nan 0.000 0.522 158 N N -2.059 116.536 118.700 -0.176 0.000 2.742 158 N HA 0.072 4.806 4.740 -0.009 0.000 0.233 158 N C 1.622 177.086 175.510 -0.077 0.000 1.033 158 N CA 0.190 53.038 53.050 -0.337 0.000 0.993 158 N CB -0.381 37.693 38.487 -0.690 0.000 1.544 158 N HN 0.337 nan 8.380 nan 0.000 0.459 159 F N 2.052 121.962 119.950 -0.067 0.000 2.126 159 F HA -0.014 4.506 4.527 -0.012 0.000 0.299 159 F C 1.011 176.695 175.800 -0.194 0.000 1.096 159 F CA 1.675 59.673 58.000 -0.002 0.000 1.255 159 F CB -0.110 38.948 39.000 0.096 0.000 0.997 159 F HN 0.313 nan 8.300 nan 0.000 0.479 160 T N -4.646 109.796 114.554 -0.186 0.000 2.887 160 T HA 0.368 4.712 4.350 -0.009 0.000 0.292 160 T C -2.071 172.540 174.700 -0.149 0.000 1.087 160 T CA -1.860 60.099 62.100 -0.236 0.000 1.009 160 T CB 1.509 70.139 68.868 -0.398 0.000 1.203 160 T HN -0.357 nan 8.240 nan 0.000 0.518 161 P HA 0.022 nan 4.420 nan 0.000 0.219 161 P C 1.335 178.587 177.300 -0.079 0.000 1.146 161 P CA 0.842 63.895 63.100 -0.078 0.000 0.808 161 P CB 0.061 31.729 31.700 -0.052 0.000 0.779 162 S N -1.754 113.894 115.700 -0.088 0.000 2.483 162 S HA 0.316 4.780 4.470 -0.009 0.000 0.221 162 S C 0.927 175.477 174.600 -0.083 0.000 1.030 162 S CA 0.199 58.359 58.200 -0.067 0.000 0.925 162 S CB 0.035 63.215 63.200 -0.033 0.000 0.795 162 S HN 0.103 nan 8.310 nan 0.000 0.511 163 A N 1.307 124.052 122.820 -0.126 0.000 2.386 163 A HA 0.645 4.960 4.320 -0.009 0.000 0.311 163 A C -0.496 177.035 177.584 -0.087 0.000 1.068 163 A CA -0.582 51.389 52.037 -0.111 0.000 0.743 163 A CB 1.206 20.138 19.000 -0.115 0.000 1.258 163 A HN 0.114 nan 8.150 nan 0.000 0.429 164 E N 1.823 121.996 120.200 -0.046 0.000 2.277 164 E HA 0.223 4.568 4.350 -0.009 0.000 0.274 164 E C 0.211 176.853 176.600 0.070 0.000 1.022 164 E CA -0.541 55.858 56.400 -0.003 0.000 0.853 164 E CB 0.842 30.516 29.700 -0.044 0.000 1.086 164 E HN 0.583 nan 8.360 nan 0.000 0.397 165 F N 5.370 125.325 119.950 0.009 0.000 2.069 165 F HA -0.279 4.245 4.527 -0.005 0.000 0.298 165 F C 1.493 177.262 175.800 -0.052 0.000 1.113 165 F CA 2.051 60.045 58.000 -0.011 0.000 1.214 165 F CB -0.181 38.835 39.000 0.026 0.000 0.978 165 F HN 0.484 nan 8.300 nan 0.000 0.474 166 N N 0.896 119.524 118.700 -0.119 0.000 2.137 166 N HA -0.205 4.530 4.740 -0.009 0.000 0.190 166 N C 1.879 177.241 175.510 -0.247 0.000 1.017 166 N CA 1.878 54.803 53.050 -0.209 0.000 0.859 166 N CB -0.426 38.060 38.487 -0.002 0.000 1.002 166 N HN 0.317 nan 8.380 nan 0.000 0.428 167 I N -0.226 120.244 120.570 -0.167 0.000 2.277 167 I HA -0.129 4.036 4.170 -0.009 0.000 0.243 167 I C 2.041 178.018 176.117 -0.233 0.000 1.094 167 I CA 0.515 61.714 61.300 -0.169 0.000 1.393 167 I CB -1.376 36.540 38.000 -0.141 0.000 1.078 167 I HN -0.026 nan 8.210 nan 0.000 0.417 168 F N 2.437 122.157 119.950 -0.384 0.000 2.154 168 F HA -0.216 4.299 4.527 -0.019 0.000 0.301 168 F C 2.455 177.950 175.800 -0.507 0.000 1.087 168 F CA 1.497 59.240 58.000 -0.427 0.000 1.274 168 F CB -0.348 38.476 39.000 -0.295 0.000 1.009 168 F HN 0.059 nan 8.300 nan 0.000 0.485 169 A N -1.553 120.867 122.820 -0.666 0.000 2.066 169 A HA -0.058 4.257 4.320 -0.009 0.000 0.218 169 A C 0.458 177.759 177.584 -0.472 0.000 1.157 169 A CA 1.512 53.122 52.037 -0.712 0.000 0.670 169 A CB -0.346 18.077 19.000 -0.960 0.000 0.804 169 A HN 0.370 nan 8.150 nan 0.000 0.453 170 D N -2.475 117.687 120.400 -0.397 0.000 2.584 170 D HA 0.262 4.896 4.640 -0.009 0.000 0.238 170 D C -2.542 173.605 176.300 -0.254 0.000 1.302 170 D CA -1.243 52.592 54.000 -0.275 0.000 0.884 170 D CB 0.977 41.668 40.800 -0.182 0.000 1.456 170 D HN -0.060 nan 8.370 nan 0.000 0.528 171 P HA -0.049 nan 4.420 nan 0.000 0.217 171 P C 0.946 178.160 177.300 -0.144 0.000 1.151 171 P CA 0.932 63.845 63.100 -0.312 0.000 0.828 171 P CB 0.698 32.045 31.700 -0.589 0.000 0.788 172 E N -0.093 120.054 120.200 -0.088 0.000 2.072 172 E HA -0.115 4.230 4.350 -0.009 0.000 0.191 172 E C 2.167 178.756 176.600 -0.019 0.000 0.985 172 E CA 1.444 57.831 56.400 -0.023 0.000 0.801 172 E CB -1.238 28.463 29.700 0.002 0.000 0.750 172 E HN 0.096 nan 8.360 nan 0.000 0.452 173 A N 1.170 123.968 122.820 -0.037 0.000 1.908 173 A HA -0.192 4.122 4.320 -0.009 0.000 0.218 173 A C 2.393 179.985 177.584 0.013 0.000 1.181 173 A CA 2.138 54.164 52.037 -0.018 0.000 0.627 173 A CB -1.006 17.973 19.000 -0.036 0.000 0.818 173 A HN 0.297 nan 8.150 nan 0.000 0.445 174 A N -0.077 122.746 122.820 0.005 0.000 1.902 174 A HA -0.169 4.146 4.320 -0.009 0.000 0.217 174 A C 2.167 179.850 177.584 0.164 0.000 1.181 174 A CA 2.235 54.329 52.037 0.095 0.000 0.623 174 A CB -0.455 18.543 19.000 -0.003 0.000 0.818 174 A HN 0.539 nan 8.150 nan 0.000 0.443 175 R N -0.054 120.481 120.500 0.058 0.000 2.120 175 R HA -0.065 4.270 4.340 -0.009 0.000 0.234 175 R C 1.666 178.022 176.300 0.092 0.000 1.123 175 R CA 2.036 58.175 56.100 0.066 0.000 0.975 175 R CB -1.148 29.166 30.300 0.024 0.000 0.866 175 R HN 0.234 nan 8.270 nan 0.000 0.446 176 V N -0.137 119.816 119.914 0.065 0.000 2.261 176 V HA -0.232 3.882 4.120 -0.009 0.000 0.246 176 V C 2.324 178.445 176.094 0.046 0.000 1.047 176 V CA 1.892 64.219 62.300 0.046 0.000 1.015 176 V CB -0.397 31.439 31.823 0.022 0.000 0.642 176 V HN 0.240 nan 8.190 nan 0.000 0.446 177 V N -0.893 119.053 119.914 0.054 0.000 2.332 177 V HA -0.272 3.842 4.120 -0.009 0.000 0.248 177 V C 2.131 178.172 176.094 -0.088 0.000 1.055 177 V CA 2.243 64.526 62.300 -0.029 0.000 1.038 177 V CB -0.786 31.008 31.823 -0.050 0.000 0.651 177 V HN 0.479 nan 8.190 nan 0.000 0.450 178 F N 0.835 120.764 119.950 -0.036 0.000 2.558 178 F HA -0.053 4.472 4.527 -0.004 0.000 0.298 178 F C 2.302 178.089 175.800 -0.022 0.000 1.119 178 F CA 1.328 59.303 58.000 -0.042 0.000 1.451 178 F CB -0.322 38.638 39.000 -0.068 0.000 1.091 178 F HN 0.285 nan 8.300 nan 0.000 0.563 179 T N -3.947 110.681 114.554 0.124 0.000 3.105 179 T HA 0.035 4.379 4.350 -0.009 0.000 0.253 179 T C 1.782 176.505 174.700 0.039 0.000 1.047 179 T CA 0.462 62.613 62.100 0.085 0.000 0.944 179 T CB -0.383 68.534 68.868 0.082 0.000 1.016 179 T HN 0.181 nan 8.240 nan 0.000 0.544 180 S N 1.008 116.710 115.700 0.003 0.000 2.453 180 S HA 0.273 4.737 4.470 -0.009 0.000 0.231 180 S C 2.230 176.821 174.600 -0.016 0.000 1.005 180 S CA 0.684 58.874 58.200 -0.016 0.000 0.949 180 S CB -0.985 62.188 63.200 -0.045 0.000 0.774 180 S HN 1.249 nan 8.310 nan 0.000 0.510 181 G N 0.314 109.106 108.800 -0.014 0.000 2.184 181 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.264 181 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.264 181 G C 0.134 175.018 174.900 -0.026 0.000 0.975 181 G CA 0.223 45.318 45.100 -0.008 0.000 0.642 181 G HN 0.711 nan 8.290 nan 0.000 0.536 182 V N 1.891 121.776 119.914 -0.049 0.000 2.686 182 V HA 0.384 4.498 4.120 -0.009 0.000 0.295 182 V C -1.336 174.716 176.094 -0.069 0.000 1.055 182 V CA -1.145 61.121 62.300 -0.056 0.000 1.050 182 V CB 1.217 32.999 31.823 -0.069 0.000 0.984 182 V HN 0.129 nan 8.190 nan 0.000 0.482 183 P HA 0.190 nan 4.420 nan 0.000 0.263 183 P C -0.890 176.361 177.300 -0.083 0.000 1.195 183 P CA 0.338 63.409 63.100 -0.048 0.000 0.762 183 P CB 0.224 31.911 31.700 -0.021 0.000 0.799 184 L N 3.399 124.557 121.223 -0.109 0.000 2.346 184 L HA 0.596 4.931 4.340 -0.009 0.000 0.274 184 L C -0.397 176.391 176.870 -0.136 0.000 1.007 184 L CA -1.103 53.634 54.840 -0.171 0.000 0.818 184 L CB 2.144 44.019 42.059 -0.307 0.000 1.284 184 L HN 0.036 nan 8.230 nan 0.000 0.424 185 V N 3.417 123.234 119.914 -0.162 0.000 2.487 185 V HA 0.456 4.570 4.120 -0.009 0.000 0.298 185 V C -0.285 175.701 176.094 -0.179 0.000 1.028 185 V CA -0.417 61.757 62.300 -0.211 0.000 0.860 185 V CB 1.921 33.515 31.823 -0.383 0.000 0.991 185 V HN 0.785 nan 8.190 nan 0.000 0.427 186 M N 6.168 125.700 119.600 -0.113 0.000 2.078 186 M HA 0.536 5.011 4.480 -0.009 0.000 0.320 186 M C -1.115 175.166 176.300 -0.033 0.000 0.969 186 M CA -0.518 54.772 55.300 -0.017 0.000 0.929 186 M CB 1.275 33.947 32.600 0.121 0.000 1.504 186 M HN 0.500 nan 8.290 nan 0.000 0.419 187 M N 4.587 124.165 119.600 -0.037 0.000 2.435 187 M HA 0.319 4.793 4.480 -0.009 0.000 0.344 187 M C 0.401 176.716 176.300 0.024 0.000 1.329 187 M CA -0.088 55.201 55.300 -0.018 0.000 1.320 187 M CB -0.276 32.310 32.600 -0.024 0.000 1.309 187 M HN 0.810 nan 8.290 nan 0.000 0.451 188 G N 2.026 110.846 108.800 0.034 0.000 2.557 188 G HA2 0.525 4.480 3.960 -0.009 0.000 0.292 188 G HA3 0.525 4.480 3.960 -0.009 0.000 0.292 188 G C 0.906 175.804 174.900 -0.003 0.000 1.237 188 G CA -0.742 44.369 45.100 0.017 0.000 0.978 188 G HN 0.734 nan 8.290 nan 0.000 0.498 189 L N -0.105 121.093 121.223 -0.042 0.000 2.191 189 L HA -0.079 4.256 4.340 -0.009 0.000 0.212 189 L C 2.265 179.088 176.870 -0.078 0.000 1.103 189 L CA 1.006 55.825 54.840 -0.035 0.000 0.769 189 L CB -0.310 41.696 42.059 -0.089 0.000 0.908 189 L HN 0.535 nan 8.230 nan 0.000 0.438 190 D N 0.358 120.651 120.400 -0.179 0.000 2.117 190 D HA -0.222 4.413 4.640 -0.009 0.000 0.197 190 D C 2.186 178.432 176.300 -0.091 0.000 0.987 190 D CA 1.347 55.193 54.000 -0.257 0.000 0.829 190 D CB 0.036 40.448 40.800 -0.646 0.000 0.961 190 D HN 0.358 nan 8.370 nan 0.000 0.460 191 L N 1.010 122.215 121.223 -0.029 0.000 2.049 191 L HA -0.117 4.218 4.340 -0.009 0.000 0.203 191 L C 2.704 179.559 176.870 -0.026 0.000 1.074 191 L CA 1.638 56.475 54.840 -0.004 0.000 0.749 191 L CB -0.482 41.586 42.059 0.015 0.000 0.907 191 L HN 0.043 nan 8.230 nan 0.000 0.439 192 T N -3.335 111.220 114.554 0.002 0.000 2.915 192 T HA -0.091 4.254 4.350 -0.009 0.000 0.269 192 T C 1.644 176.327 174.700 -0.029 0.000 1.071 192 T CA 1.042 63.145 62.100 0.005 0.000 1.132 192 T CB -0.585 68.398 68.868 0.192 0.000 0.878 192 T HN 0.286 nan 8.240 nan 0.000 0.479 193 N N 1.960 120.673 118.700 0.021 0.000 2.364 193 N HA -0.056 4.679 4.740 -0.009 0.000 0.183 193 N C 1.909 177.423 175.510 0.006 0.000 1.022 193 N CA 0.929 53.984 53.050 0.009 0.000 0.883 193 N CB -0.363 38.134 38.487 0.017 0.000 0.965 193 N HN 0.652 nan 8.380 nan 0.000 0.438 194 Q N -0.455 119.343 119.800 -0.004 0.000 2.364 194 Q HA -0.032 4.302 4.340 -0.009 0.000 0.207 194 Q C 0.813 176.838 176.000 0.042 0.000 0.970 194 Q CA 1.131 56.946 55.803 0.021 0.000 0.888 194 Q CB -0.079 28.664 28.738 0.009 0.000 0.951 194 Q HN 0.404 nan 8.270 nan 0.000 0.469 195 T N -1.707 112.840 114.554 -0.013 0.000 3.332 195 T HA 0.286 4.631 4.350 -0.009 0.000 0.246 195 T C 0.373 175.244 174.700 0.285 0.000 0.943 195 T CA -0.668 61.460 62.100 0.048 0.000 0.922 195 T CB -0.784 67.927 68.868 -0.263 0.000 1.086 195 T HN 0.047 nan 8.240 nan 0.000 0.590 196 V N -0.587 119.474 119.914 0.245 0.000 2.617 196 V HA 0.216 4.330 4.120 -0.009 0.000 0.304 196 V C 0.912 177.189 176.094 0.305 0.000 1.040 196 V CA -1.354 61.077 62.300 0.218 0.000 1.149 196 V CB -0.343 31.559 31.823 0.132 0.000 0.914 196 V HN 0.647 nan 8.190 nan 0.000 0.487 197 C N 7.533 126.958 119.300 0.208 0.000 2.125 197 C HA 0.584 5.038 4.460 -0.009 0.000 0.355 197 C C 1.185 176.163 174.990 -0.021 0.000 1.047 197 C CA 0.179 59.246 59.018 0.081 0.000 1.501 197 C CB -1.504 26.329 27.740 0.154 0.000 1.783 197 C HN 1.223 nan 8.230 nan 0.000 0.455 198 T N 3.598 118.111 114.554 -0.069 0.000 2.828 198 T HA 0.277 4.622 4.350 -0.009 0.000 0.290 198 T C -1.445 173.195 174.700 -0.099 0.000 1.019 198 T CA -1.032 61.021 62.100 -0.077 0.000 1.031 198 T CB 0.698 69.524 68.868 -0.070 0.000 1.001 198 T HN 0.348 nan 8.240 nan 0.000 0.531 199 P HA -0.179 nan 4.420 nan 0.000 0.217 199 P C 1.430 178.676 177.300 -0.089 0.000 1.151 199 P CA 1.408 64.462 63.100 -0.077 0.000 0.849 199 P CB -0.067 31.587 31.700 -0.077 0.000 0.787 200 D N -0.804 119.531 120.400 -0.109 0.000 2.144 200 D HA -0.105 4.529 4.640 -0.009 0.000 0.200 200 D C 1.754 177.944 176.300 -0.183 0.000 0.978 200 D CA 1.156 55.081 54.000 -0.124 0.000 0.833 200 D CB -1.053 39.682 40.800 -0.110 0.000 0.961 200 D HN 0.065 nan 8.370 nan 0.000 0.470 201 V N 1.457 121.212 119.914 -0.266 0.000 2.343 201 V HA -0.213 3.901 4.120 -0.009 0.000 0.247 201 V C 2.799 178.723 176.094 -0.283 0.000 1.051 201 V CA 1.152 63.188 62.300 -0.440 0.000 1.036 201 V CB -0.513 30.820 31.823 -0.817 0.000 0.654 201 V HN 0.168 nan 8.190 nan 0.000 0.451 202 I N 0.795 121.304 120.570 -0.100 0.000 2.179 202 I HA -0.235 3.929 4.170 -0.009 0.000 0.242 202 I C 2.726 178.820 176.117 -0.040 0.000 1.088 202 I CA 1.579 62.907 61.300 0.047 0.000 1.357 202 I CB -0.688 37.358 38.000 0.077 0.000 1.051 202 I HN 0.280 nan 8.210 nan 0.000 0.409 203 A N 0.824 123.602 122.820 -0.069 0.000 1.978 203 A HA -0.267 4.048 4.320 -0.009 0.000 0.220 203 A C 2.438 179.962 177.584 -0.100 0.000 1.170 203 A CA 1.943 53.938 52.037 -0.071 0.000 0.636 203 A CB -0.734 18.225 19.000 -0.068 0.000 0.810 203 A HN 0.415 nan 8.150 nan 0.000 0.448 204 R N -1.178 119.233 120.500 -0.148 0.000 2.081 204 R HA -0.131 4.204 4.340 -0.009 0.000 0.235 204 R C 1.917 178.105 176.300 -0.187 0.000 1.131 204 R CA 1.917 57.917 56.100 -0.166 0.000 0.960 204 R CB -0.264 29.910 30.300 -0.209 0.000 0.856 204 R HN 0.412 nan 8.270 nan 0.000 0.436 205 M N 0.637 120.077 119.600 -0.266 0.000 2.200 205 M HA -0.059 4.416 4.480 -0.009 0.000 0.265 205 M C 1.840 178.049 176.300 -0.151 0.000 1.066 205 M CA 1.464 56.575 55.300 -0.315 0.000 1.127 205 M CB -0.880 31.301 32.600 -0.698 0.000 1.379 205 M HN 0.202 nan 8.290 nan 0.000 0.420 206 E N 0.198 120.346 120.200 -0.087 0.000 2.097 206 E HA -0.256 4.089 4.350 -0.009 0.000 0.196 206 E C 2.184 178.756 176.600 -0.046 0.000 1.000 206 E CA 1.482 57.857 56.400 -0.041 0.000 0.804 206 E CB -0.271 29.414 29.700 -0.026 0.000 0.740 206 E HN 0.423 nan 8.360 nan 0.000 0.454 207 R N 0.623 121.087 120.500 -0.060 0.000 2.081 207 R HA -0.154 4.180 4.340 -0.009 0.000 0.235 207 R C 2.269 178.541 176.300 -0.047 0.000 1.131 207 R CA 1.408 57.477 56.100 -0.051 0.000 0.960 207 R CB -0.229 30.037 30.300 -0.057 0.000 0.856 207 R HN 0.156 nan 8.270 nan 0.000 0.436 208 A N 0.279 123.061 122.820 -0.063 0.000 1.933 208 A HA 0.097 4.412 4.320 -0.009 0.000 0.218 208 A C 1.350 178.917 177.584 -0.028 0.000 1.175 208 A CA 1.470 53.477 52.037 -0.050 0.000 0.628 208 A CB -1.013 17.945 19.000 -0.070 0.000 0.814 208 A HN 0.734 nan 8.150 nan 0.000 0.444 209 G N -2.078 106.704 108.800 -0.030 0.000 2.601 209 G HA2 0.301 4.255 3.960 -0.009 0.000 0.252 209 G HA3 0.301 4.255 3.960 -0.009 0.000 0.252 209 G C 1.201 176.105 174.900 0.007 0.000 1.294 209 G CA 0.519 45.613 45.100 -0.011 0.000 0.912 209 G HN 2.554 nan 8.290 nan 0.000 0.574 210 G N -2.057 106.752 108.800 0.015 0.000 2.796 210 G HA2 0.183 4.137 3.960 -0.009 0.000 0.226 210 G HA3 0.183 4.137 3.960 -0.009 0.000 0.226 210 G C -0.906 174.009 174.900 0.025 0.000 1.381 210 G CA 0.667 45.787 45.100 0.034 0.000 0.867 210 G HN 1.247 nan 8.290 nan 0.000 0.552 211 P HA 0.086 nan 4.420 nan 0.000 0.219 211 P C 1.987 179.255 177.300 -0.054 0.000 1.150 211 P CA 2.674 65.774 63.100 -0.000 0.000 0.814 211 P CB -0.076 31.636 31.700 0.020 0.000 0.787 212 A N -0.035 122.725 122.820 -0.099 0.000 1.930 212 A HA 0.086 4.400 4.320 -0.009 0.000 0.215 212 A C 2.456 180.035 177.584 -0.009 0.000 1.176 212 A CA 1.615 53.548 52.037 -0.173 0.000 0.632 212 A CB -1.743 17.044 19.000 -0.355 0.000 0.819 212 A HN 0.262 nan 8.150 nan 0.000 0.445 213 G N -0.256 108.546 108.800 0.004 0.000 2.408 213 G HA2 -0.173 3.781 3.960 -0.009 0.000 0.217 213 G HA3 -0.173 3.781 3.960 -0.009 0.000 0.217 213 G C 1.408 176.342 174.900 0.056 0.000 1.150 213 G CA 0.990 46.096 45.100 0.010 0.000 0.776 213 G HN 0.634 nan 8.290 nan 0.000 0.542 214 E N -0.399 119.818 120.200 0.029 0.000 2.072 214 E HA -0.041 4.304 4.350 -0.009 0.000 0.191 214 E C 2.357 178.976 176.600 0.031 0.000 0.985 214 E CA 0.542 56.955 56.400 0.022 0.000 0.801 214 E CB -0.153 29.543 29.700 -0.007 0.000 0.750 214 E HN 0.316 nan 8.360 nan 0.000 0.452 215 L N 0.445 121.682 121.223 0.023 0.000 2.017 215 L HA -0.149 4.186 4.340 -0.009 0.000 0.208 215 L C 2.103 179.024 176.870 0.085 0.000 1.073 215 L CA 1.507 56.358 54.840 0.018 0.000 0.745 215 L CB -0.465 41.598 42.059 0.007 0.000 0.894 215 L HN 0.097 nan 8.230 nan 0.000 0.432 216 F N -0.742 119.202 119.950 -0.010 0.000 2.120 216 F HA -0.335 4.187 4.527 -0.009 0.000 0.300 216 F C 2.801 178.614 175.800 0.022 0.000 1.095 216 F CA 1.999 60.011 58.000 0.020 0.000 1.249 216 F CB -0.363 38.642 39.000 0.008 0.000 0.995 216 F HN 0.245 nan 8.300 nan 0.000 0.480 217 S N -0.222 115.639 115.700 0.269 0.000 2.355 217 S HA -0.185 4.280 4.470 -0.009 0.000 0.222 217 S C 1.805 176.444 174.600 0.064 0.000 1.031 217 S CA 1.630 59.929 58.200 0.164 0.000 0.993 217 S CB -0.548 62.716 63.200 0.107 0.000 0.859 217 S HN 0.453 nan 8.310 nan 0.000 0.453 218 D N 1.464 121.886 120.400 0.037 0.000 2.097 218 D HA -0.051 4.583 4.640 -0.009 0.000 0.195 218 D C 1.998 178.330 176.300 0.053 0.000 0.989 218 D CA 1.169 55.177 54.000 0.014 0.000 0.827 218 D CB -0.442 40.331 40.800 -0.046 0.000 0.966 218 D HN 0.440 nan 8.370 nan 0.000 0.456 219 I N 0.630 121.234 120.570 0.056 0.000 2.076 219 I HA -0.248 3.917 4.170 -0.009 0.000 0.237 219 I C 2.187 178.374 176.117 0.117 0.000 1.059 219 I CA 0.991 62.381 61.300 0.150 0.000 1.317 219 I CB -0.229 37.816 38.000 0.075 0.000 1.037 219 I HN -0.004 nan 8.210 nan 0.000 0.398 220 M N -0.077 119.475 119.600 -0.080 0.000 2.562 220 M HA -0.067 4.408 4.480 -0.009 0.000 0.257 220 M C 1.623 177.885 176.300 -0.063 0.000 1.099 220 M CA 1.180 56.398 55.300 -0.136 0.000 1.099 220 M CB -1.655 30.726 32.600 -0.366 0.000 1.427 220 M HN 0.281 nan 8.290 nan 0.000 0.489 221 N N 0.014 118.710 118.700 -0.008 0.000 2.244 221 N HA -0.129 4.605 4.740 -0.009 0.000 0.183 221 N C 1.474 176.985 175.510 0.001 0.000 1.016 221 N CA 0.755 53.804 53.050 -0.002 0.000 0.866 221 N CB -0.048 38.454 38.487 0.024 0.000 0.980 221 N HN 0.189 nan 8.380 nan 0.000 0.430 222 F N 1.568 121.458 119.950 -0.100 0.000 2.051 222 F HA -0.180 4.341 4.527 -0.010 0.000 0.296 222 F C 2.637 178.304 175.800 -0.222 0.000 1.122 222 F CA 1.730 59.646 58.000 -0.140 0.000 1.201 222 F CB -0.947 37.981 39.000 -0.119 0.000 0.978 222 F HN 0.016 nan 8.300 nan 0.000 0.472 223 T N -0.592 113.745 114.554 -0.362 0.000 2.995 223 T HA -0.155 4.189 4.350 -0.009 0.000 0.269 223 T C 1.972 176.515 174.700 -0.261 0.000 1.091 223 T CA 0.963 62.809 62.100 -0.424 0.000 1.128 223 T CB -0.951 67.738 68.868 -0.299 0.000 0.891 223 T HN 0.338 nan 8.240 nan 0.000 0.492 224 L N 2.349 123.466 121.223 -0.177 0.000 2.064 224 L HA -0.209 4.126 4.340 -0.009 0.000 0.216 224 L C 2.350 179.153 176.870 -0.112 0.000 1.077 224 L CA 2.390 57.161 54.840 -0.114 0.000 0.766 224 L CB -0.676 41.326 42.059 -0.095 0.000 0.890 224 L HN 0.497 nan 8.230 nan 0.000 0.435 225 K N -1.708 118.576 120.400 -0.194 0.000 2.202 225 K HA -0.001 4.313 4.320 -0.009 0.000 0.201 225 K C 1.892 178.400 176.600 -0.153 0.000 1.051 225 K CA 1.252 57.464 56.287 -0.125 0.000 0.977 225 K CB -0.923 31.492 32.500 -0.142 0.000 0.792 225 K HN 0.521 nan 8.250 nan 0.000 0.469 226 T N -0.082 114.259 114.554 -0.355 0.000 2.857 226 T HA -0.075 4.270 4.350 -0.009 0.000 0.266 226 T C 2.010 176.548 174.700 -0.270 0.000 1.048 226 T CA 0.670 62.554 62.100 -0.360 0.000 1.139 226 T CB -0.102 68.469 68.868 -0.495 0.000 0.874 226 T HN 0.120 nan 8.240 nan 0.000 0.455 227 Q N -0.215 119.482 119.800 -0.173 0.000 2.224 227 Q HA 0.037 4.372 4.340 -0.009 0.000 0.203 227 Q C 1.940 177.950 176.000 0.017 0.000 0.970 227 Q CA 0.926 56.707 55.803 -0.036 0.000 0.865 227 Q CB -0.415 28.362 28.738 0.065 0.000 0.922 227 Q HN 0.679 nan 8.270 nan 0.000 0.445 228 F N 1.864 121.738 119.950 -0.127 0.000 2.128 228 F HA -0.077 4.445 4.527 -0.008 0.000 0.295 228 F C 2.244 177.962 175.800 -0.137 0.000 1.100 228 F CA 1.286 59.225 58.000 -0.103 0.000 1.260 228 F CB -0.071 38.873 39.000 -0.094 0.000 1.009 228 F HN 0.016 nan 8.300 nan 0.000 0.476 229 E N 0.057 120.047 120.200 -0.350 0.000 2.085 229 E HA -0.242 4.103 4.350 -0.009 0.000 0.194 229 E C 1.865 178.189 176.600 -0.459 0.000 0.994 229 E CA 1.572 57.700 56.400 -0.453 0.000 0.801 229 E CB -0.186 29.348 29.700 -0.277 0.000 0.743 229 E HN 0.515 nan 8.360 nan 0.000 0.453 230 N N -1.221 117.178 118.700 -0.501 0.000 2.336 230 N HA -0.062 4.672 4.740 -0.009 0.000 0.177 230 N C 0.855 175.939 175.510 -0.710 0.000 1.018 230 N CA 0.920 53.542 53.050 -0.713 0.000 0.878 230 N CB 0.259 38.109 38.487 -1.061 0.000 0.997 230 N HN 0.301 nan 8.380 nan 0.000 0.433 231 Y N -1.100 119.115 120.300 -0.142 0.000 2.499 231 Y HA 0.315 4.860 4.550 -0.010 0.000 0.253 231 Y C 1.364 177.213 175.900 -0.086 0.000 1.105 231 Y CA -0.142 57.901 58.100 -0.096 0.000 1.240 231 Y CB 1.046 39.481 38.460 -0.042 0.000 1.289 231 Y HN -0.020 nan 8.280 nan 0.000 0.534 232 G N 1.598 110.369 108.800 -0.048 0.000 2.147 232 G HA2 -0.287 3.667 3.960 -0.009 0.000 0.244 232 G HA3 -0.287 3.667 3.960 -0.009 0.000 0.244 232 G C -0.079 174.931 174.900 0.182 0.000 1.005 232 G CA -0.054 45.035 45.100 -0.018 0.000 0.713 232 G HN 0.241 nan 8.290 nan 0.000 0.515 233 L N -0.357 120.990 121.223 0.206 0.000 2.436 233 L HA 0.506 4.841 4.340 -0.009 0.000 0.265 233 L C 2.024 179.017 176.870 0.206 0.000 1.168 233 L CA 0.026 54.981 54.840 0.192 0.000 0.815 233 L CB 0.896 43.057 42.059 0.171 0.000 1.109 233 L HN 0.200 nan 8.230 nan 0.000 0.462 234 A N 2.105 124.997 122.820 0.119 0.000 2.014 234 A HA 0.250 4.565 4.320 -0.009 0.000 0.218 234 A C 0.906 178.495 177.584 0.008 0.000 1.163 234 A CA 1.330 53.394 52.037 0.045 0.000 0.652 234 A CB -0.315 18.705 19.000 0.032 0.000 0.808 234 A HN 0.849 nan 8.150 nan 0.000 0.449 235 G N -2.798 106.028 108.800 0.042 0.000 2.645 235 G HA2 0.478 4.433 3.960 -0.009 0.000 0.292 235 G HA3 0.478 4.433 3.960 -0.009 0.000 0.292 235 G C -0.225 174.700 174.900 0.040 0.000 1.415 235 G CA -0.130 44.982 45.100 0.020 0.000 0.785 235 G HN 0.702 nan 8.290 nan 0.000 0.483 236 G N 0.753 109.559 108.800 0.011 0.000 2.356 236 G HA2 0.518 4.473 3.960 -0.009 0.000 0.273 236 G HA3 0.518 4.473 3.960 -0.009 0.000 0.273 236 G C -2.383 172.528 174.900 0.019 0.000 1.213 236 G CA -0.653 44.452 45.100 0.007 0.000 0.955 236 G HN 0.387 nan 8.290 nan 0.000 0.454 237 P HA 0.097 nan 4.420 nan 0.000 0.269 237 P C 0.643 177.846 177.300 -0.161 0.000 1.215 237 P CA -0.298 62.686 63.100 -0.194 0.000 0.780 237 P CB 1.043 32.366 31.700 -0.629 0.000 0.898 238 V N -0.152 119.759 119.914 -0.004 0.000 2.525 238 V HA 0.118 4.232 4.120 -0.009 0.000 0.326 238 V C 1.350 177.483 176.094 0.066 0.000 1.477 238 V CA -0.078 62.292 62.300 0.118 0.000 1.579 238 V CB -1.446 30.580 31.823 0.339 0.000 1.489 238 V HN 0.499 nan 8.190 nan 0.000 0.541 239 H N 0.985 120.122 119.070 0.112 0.000 2.292 239 H HA -0.176 4.376 4.556 -0.008 0.000 0.292 239 H C 1.459 176.823 175.328 0.060 0.000 1.100 239 H CA 2.567 58.652 56.048 0.061 0.000 1.238 239 H CB -0.054 29.757 29.762 0.082 0.000 1.355 239 H HN 0.552 nan 8.280 nan 0.000 0.484 240 D N 0.383 120.927 120.400 0.241 0.000 2.234 240 D HA 0.021 4.656 4.640 -0.009 0.000 0.205 240 D C 2.250 178.646 176.300 0.159 0.000 0.962 240 D CA 0.842 54.947 54.000 0.176 0.000 0.855 240 D CB -0.291 40.609 40.800 0.167 0.000 0.951 240 D HN 0.345 nan 8.370 nan 0.000 0.500 241 A N 0.913 123.849 122.820 0.194 0.000 2.015 241 A HA -0.142 4.173 4.320 -0.009 0.000 0.219 241 A C 2.310 180.040 177.584 0.243 0.000 1.163 241 A CA 2.056 54.239 52.037 0.243 0.000 0.646 241 A CB -0.964 18.240 19.000 0.340 0.000 0.806 241 A HN 0.355 nan 8.150 nan 0.000 0.448 242 T N -2.969 111.634 114.554 0.081 0.000 2.849 242 T HA -0.224 4.121 4.350 -0.009 0.000 0.270 242 T C 1.789 176.559 174.700 0.116 0.000 1.066 242 T CA 1.669 63.741 62.100 -0.047 0.000 1.130 242 T CB -1.244 67.507 68.868 -0.195 0.000 0.864 242 T HN 0.413 nan 8.240 nan 0.000 0.481 243 C N 1.027 120.399 119.300 0.121 0.000 2.446 243 C HA 0.092 4.546 4.460 -0.009 0.000 0.277 243 C C 2.731 177.839 174.990 0.197 0.000 1.275 243 C CA -0.015 59.087 59.018 0.141 0.000 1.727 243 C CB -1.189 26.610 27.740 0.097 0.000 2.010 243 C HN 0.525 nan 8.230 nan 0.000 0.486 244 I N 1.630 122.306 120.570 0.176 0.000 2.163 244 I HA -0.070 4.094 4.170 -0.009 0.000 0.240 244 I C 2.796 179.015 176.117 0.169 0.000 1.081 244 I CA 2.076 63.469 61.300 0.155 0.000 1.353 244 I CB -2.179 35.901 38.000 0.134 0.000 1.054 244 I HN 0.369 nan 8.210 nan 0.000 0.407 245 G N 0.190 109.124 108.800 0.224 0.000 2.556 245 G HA2 -0.375 3.580 3.960 -0.009 0.000 0.220 245 G HA3 -0.375 3.580 3.960 -0.009 0.000 0.220 245 G C 1.830 177.004 174.900 0.457 0.000 1.156 245 G CA 1.265 46.548 45.100 0.306 0.000 0.766 245 G HN 0.425 nan 8.290 nan 0.000 0.583 246 Y N 0.820 121.274 120.300 0.257 0.000 2.274 246 Y HA 0.038 4.583 4.550 -0.007 0.000 0.290 246 Y C 2.529 178.495 175.900 0.110 0.000 1.145 246 Y CA 1.318 59.520 58.100 0.171 0.000 1.203 246 Y CB -0.075 38.442 38.460 0.094 0.000 0.984 246 Y HN 0.147 nan 8.280 nan 0.000 0.533 247 L N -0.826 120.496 121.223 0.166 0.000 2.131 247 L HA -0.143 4.192 4.340 -0.009 0.000 0.206 247 L C 2.261 179.131 176.870 0.000 0.000 1.087 247 L CA 0.864 55.745 54.840 0.068 0.000 0.767 247 L CB -0.352 41.781 42.059 0.124 0.000 0.917 247 L HN 0.217 nan 8.230 nan 0.000 0.441 248 I N -0.320 120.258 120.570 0.012 0.000 2.226 248 I HA -0.222 3.942 4.170 -0.009 0.000 0.245 248 I C 0.596 176.727 176.117 0.024 0.000 1.100 248 I CA 1.077 62.342 61.300 -0.059 0.000 1.374 248 I CB 0.020 37.866 38.000 -0.256 0.000 1.057 248 I HN 0.296 nan 8.210 nan 0.000 0.413 249 N N -0.476 118.266 118.700 0.069 0.000 2.812 249 N HA 0.131 4.865 4.740 -0.009 0.000 0.262 249 N C -2.231 173.096 175.510 -0.304 0.000 1.241 249 N CA -1.270 51.742 53.050 -0.063 0.000 0.854 249 N CB 1.225 39.737 38.487 0.041 0.000 1.506 249 N HN -0.234 nan 8.380 nan 0.000 0.576 250 P HA 0.010 nan 4.420 nan 0.000 0.226 250 P C 0.023 177.057 177.300 -0.442 0.000 1.153 250 P CA 0.798 63.493 63.100 -0.676 0.000 0.777 250 P CB 0.513 31.767 31.700 -0.742 0.000 0.794 251 D N -0.064 120.077 120.400 -0.432 0.000 2.347 251 D HA -0.012 4.623 4.640 -0.009 0.000 0.215 251 D C 2.117 178.082 176.300 -0.557 0.000 0.976 251 D CA 0.858 54.626 54.000 -0.387 0.000 0.884 251 D CB -0.717 39.904 40.800 -0.299 0.000 0.915 251 D HN 0.226 nan 8.370 nan 0.000 0.526 252 G N 0.068 108.244 108.800 -1.040 0.000 2.650 252 G HA2 0.056 4.010 3.960 -0.009 0.000 0.214 252 G HA3 0.056 4.010 3.960 -0.009 0.000 0.214 252 G C 0.715 175.331 174.900 -0.473 0.000 1.136 252 G CA 0.025 44.341 45.100 -1.307 0.000 0.789 252 G HN 0.201 nan 8.290 nan 0.000 0.536 253 I N 0.048 120.454 120.570 -0.274 0.000 2.436 253 I HA 0.293 4.458 4.170 -0.009 0.000 0.289 253 I C -0.361 175.767 176.117 0.018 0.000 1.010 253 I CA -0.832 60.466 61.300 -0.003 0.000 1.098 253 I CB 2.464 40.583 38.000 0.197 0.000 1.266 253 I HN -0.182 nan 8.210 nan 0.000 0.434 254 K N 5.236 125.652 120.400 0.027 0.000 2.227 254 K HA 0.503 4.817 4.320 -0.009 0.000 0.280 254 K C -0.406 176.225 176.600 0.053 0.000 1.041 254 K CA -0.257 56.048 56.287 0.029 0.000 0.905 254 K CB 1.025 33.536 32.500 0.018 0.000 1.068 254 K HN 0.751 nan 8.250 nan 0.000 0.470 255 T N 0.602 115.189 114.554 0.055 0.000 2.924 255 T HA 0.314 4.659 4.350 -0.009 0.000 0.291 255 T C -0.827 173.882 174.700 0.014 0.000 1.045 255 T CA -0.896 61.228 62.100 0.041 0.000 1.015 255 T CB 1.731 70.630 68.868 0.052 0.000 1.103 255 T HN 0.610 nan 8.240 nan 0.000 0.496 256 Q N 0.645 120.440 119.800 -0.009 0.000 2.304 256 Q HA 0.303 4.637 4.340 -0.009 0.000 0.270 256 Q C -1.025 174.959 176.000 -0.026 0.000 1.035 256 Q CA -0.519 55.267 55.803 -0.028 0.000 0.781 256 Q CB 1.933 30.631 28.738 -0.067 0.000 1.261 256 Q HN 0.765 nan 8.270 nan 0.000 0.444 257 E N 3.419 123.612 120.200 -0.011 0.000 2.360 257 E HA 0.236 4.580 4.350 -0.009 0.000 0.269 257 E C -0.585 176.016 176.600 0.001 0.000 1.022 257 E CA 0.561 56.962 56.400 0.002 0.000 0.887 257 E CB 0.865 30.572 29.700 0.012 0.000 0.990 257 E HN 0.465 nan 8.360 nan 0.000 0.426 258 M N 2.189 121.800 119.600 0.018 0.000 2.520 258 M HA 0.180 4.655 4.480 -0.009 0.000 0.283 258 M C -1.242 175.113 176.300 0.090 0.000 1.237 258 M CA -1.036 54.283 55.300 0.031 0.000 0.885 258 M CB 1.857 34.444 32.600 -0.021 0.000 1.727 258 M HN 0.491 nan 8.290 nan 0.000 0.468 259 Y N 2.238 122.542 120.300 0.008 0.000 2.480 259 Y HA 0.478 5.020 4.550 -0.013 0.000 0.341 259 Y C -1.244 174.678 175.900 0.036 0.000 1.031 259 Y CA -0.186 57.929 58.100 0.025 0.000 1.295 259 Y CB 0.459 38.928 38.460 0.015 0.000 1.162 259 Y HN 0.365 nan 8.280 nan 0.000 0.523 260 V N 6.874 126.478 119.914 -0.517 0.000 2.628 260 V HA 0.425 4.540 4.120 -0.009 0.000 0.306 260 V C -0.605 175.121 176.094 -0.614 0.000 1.045 260 V CA -1.071 60.968 62.300 -0.436 0.000 0.905 260 V CB 1.764 33.545 31.823 -0.071 0.000 0.997 260 V HN 0.767 nan 8.190 nan 0.000 0.436 261 E N 2.236 122.139 120.200 -0.496 0.000 2.275 261 E HA 0.579 4.923 4.350 -0.009 0.000 0.270 261 E C -1.742 174.683 176.600 -0.292 0.000 0.882 261 E CA -0.556 55.636 56.400 -0.347 0.000 0.758 261 E CB 2.515 32.071 29.700 -0.240 0.000 1.195 261 E HN 0.472 nan 8.360 nan 0.000 0.419 262 V N 3.469 123.226 119.914 -0.261 0.000 2.432 262 V HA 0.116 4.230 4.120 -0.009 0.000 0.275 262 V C 0.028 176.055 176.094 -0.112 0.000 1.043 262 V CA -0.528 61.620 62.300 -0.253 0.000 0.925 262 V CB 1.338 32.999 31.823 -0.270 0.000 0.985 262 V HN 0.651 nan 8.190 nan 0.000 0.466 263 D N 3.664 124.014 120.400 -0.083 0.000 2.336 263 D HA 0.186 4.821 4.640 -0.009 0.000 0.249 263 D C 0.667 177.007 176.300 0.067 0.000 1.213 263 D CA -0.120 53.882 54.000 0.003 0.000 0.870 263 D CB 1.754 42.567 40.800 0.021 0.000 1.076 263 D HN 0.439 nan 8.370 nan 0.000 0.483 264 V N 1.114 121.096 119.914 0.112 0.000 3.542 264 V HA 0.284 4.399 4.120 -0.009 0.000 0.296 264 V C 0.468 176.726 176.094 0.273 0.000 1.364 264 V CA -0.661 61.781 62.300 0.237 0.000 1.118 264 V CB -1.054 30.858 31.823 0.148 0.000 0.972 264 V HN 0.261 nan 8.190 nan 0.000 0.430 265 N N 3.079 121.884 118.700 0.174 0.000 2.447 265 N HA 0.204 4.938 4.740 -0.009 0.000 0.263 265 N C 0.598 176.108 175.510 -0.000 0.000 1.226 265 N CA 0.547 53.639 53.050 0.070 0.000 0.906 265 N CB 0.600 39.121 38.487 0.057 0.000 1.060 265 N HN 0.696 nan 8.380 nan 0.000 0.468 266 S N 1.868 117.422 115.700 -0.243 0.000 2.559 266 S HA 0.468 4.932 4.470 -0.009 0.000 0.282 266 S C 0.919 175.450 174.600 -0.114 0.000 1.336 266 S CA -0.046 57.922 58.200 -0.388 0.000 1.037 266 S CB 0.734 63.735 63.200 -0.331 0.000 0.853 266 S HN 0.909 nan 8.310 nan 0.000 0.523 267 G N 1.788 110.560 108.800 -0.046 0.000 2.352 267 G HA2 0.003 3.957 3.960 -0.009 0.000 0.324 267 G HA3 0.003 3.957 3.960 -0.009 0.000 0.324 267 G C -2.359 172.602 174.900 0.102 0.000 1.249 267 G CA -0.336 44.783 45.100 0.031 0.000 1.053 267 G HN 0.641 nan 8.290 nan 0.000 0.492 268 P HA 0.156 nan 4.420 nan 0.000 0.230 268 P C 0.998 178.346 177.300 0.081 0.000 1.158 268 P CA 1.525 64.668 63.100 0.072 0.000 0.769 268 P CB -0.008 31.716 31.700 0.039 0.000 0.807 269 C N -2.424 116.942 119.300 0.110 0.000 3.115 269 C HA 0.250 4.704 4.460 -0.009 0.000 0.277 269 C C 0.498 175.593 174.990 0.175 0.000 1.460 269 C CA -0.785 58.292 59.018 0.099 0.000 1.789 269 C CB -2.004 25.770 27.740 0.057 0.000 2.674 269 C HN 0.133 nan 8.230 nan 0.000 0.582 270 Y N 2.091 122.450 120.300 0.098 0.000 2.745 270 Y HA 0.374 4.928 4.550 0.008 0.000 0.335 270 Y C 1.300 177.324 175.900 0.208 0.000 1.212 270 Y CA 1.519 59.701 58.100 0.136 0.000 1.535 270 Y CB -0.202 38.370 38.460 0.186 0.000 1.220 270 Y HN 0.590 nan 8.280 nan 0.000 0.531 271 G N 4.654 113.384 108.800 -0.116 0.000 2.136 271 G HA2 -0.312 3.643 3.960 -0.009 0.000 0.242 271 G HA3 -0.312 3.643 3.960 -0.009 0.000 0.242 271 G C 0.362 175.210 174.900 -0.086 0.000 0.989 271 G CA 0.077 45.070 45.100 -0.179 0.000 0.682 271 G HN 0.804 nan 8.290 nan 0.000 0.522 272 R N 1.135 121.602 120.500 -0.055 0.000 2.389 272 R HA 0.479 4.814 4.340 -0.009 0.000 0.295 272 R C 0.876 177.083 176.300 -0.155 0.000 1.075 272 R CA 0.433 56.484 56.100 -0.082 0.000 1.005 272 R CB 0.321 30.596 30.300 -0.041 0.000 0.987 272 R HN 0.316 nan 8.270 nan 0.000 0.452 273 T N 1.194 115.631 114.554 -0.194 0.000 2.723 273 T HA 0.263 4.608 4.350 -0.009 0.000 0.297 273 T C 0.022 174.618 174.700 -0.172 0.000 0.925 273 T CA -0.854 61.074 62.100 -0.286 0.000 1.030 273 T CB 1.040 69.696 68.868 -0.353 0.000 0.905 273 T HN 0.210 nan 8.240 nan 0.000 0.502 274 V N 4.270 124.079 119.914 -0.174 0.000 2.368 274 V HA 0.262 4.377 4.120 -0.009 0.000 0.266 274 V C 0.384 176.408 176.094 -0.115 0.000 1.045 274 V CA -0.894 61.345 62.300 -0.101 0.000 0.899 274 V CB -0.100 31.679 31.823 -0.074 0.000 1.006 274 V HN 1.084 nan 8.190 nan 0.000 0.470 275 C N 3.669 122.939 119.300 -0.049 0.000 2.303 275 C HA 0.394 4.849 4.460 -0.009 0.000 0.326 275 C C 0.498 175.470 174.990 -0.030 0.000 1.285 275 C CA -0.801 58.186 59.018 -0.052 0.000 1.675 275 C CB 0.856 28.588 27.740 -0.012 0.000 2.289 275 C HN 0.833 nan 8.230 nan 0.000 0.512 276 D N 1.817 122.212 120.400 -0.009 0.000 2.563 276 D HA 0.090 4.724 4.640 -0.009 0.000 0.222 276 D C 1.234 177.530 176.300 -0.007 0.000 1.145 276 D CA 0.137 54.158 54.000 0.035 0.000 1.001 276 D CB 0.148 41.033 40.800 0.142 0.000 1.049 276 D HN 0.616 nan 8.370 nan 0.000 0.515 277 E N 1.316 121.481 120.200 -0.058 0.000 2.070 277 E HA -0.168 4.176 4.350 -0.009 0.000 0.197 277 E C 1.312 177.875 176.600 -0.062 0.000 1.004 277 E CA 1.031 57.364 56.400 -0.112 0.000 0.805 277 E CB 0.250 29.868 29.700 -0.136 0.000 0.744 277 E HN 0.546 nan 8.360 nan 0.000 0.451 278 L N -0.966 120.240 121.223 -0.028 0.000 2.607 278 L HA 0.225 4.560 4.340 -0.009 0.000 0.228 278 L C 1.264 178.133 176.870 -0.003 0.000 1.123 278 L CA 0.235 55.066 54.840 -0.016 0.000 0.890 278 L CB 0.311 42.366 42.059 -0.008 0.000 1.103 278 L HN 0.257 nan 8.230 nan 0.000 0.468 279 G N 0.873 109.679 108.800 0.009 0.000 2.160 279 G HA2 -0.302 3.652 3.960 -0.009 0.000 0.251 279 G HA3 -0.302 3.652 3.960 -0.009 0.000 0.251 279 G C 0.914 175.822 174.900 0.014 0.000 1.008 279 G CA 0.549 45.660 45.100 0.019 0.000 0.724 279 G HN 0.308 nan 8.290 nan 0.000 0.514 280 V N -2.149 117.775 119.914 0.018 0.000 2.913 280 V HA 0.133 4.248 4.120 -0.009 0.000 0.260 280 V C 2.379 178.477 176.094 0.007 0.000 1.098 280 V CA 2.054 64.361 62.300 0.011 0.000 1.121 280 V CB -0.423 31.409 31.823 0.014 0.000 0.714 280 V HN 0.449 nan 8.190 nan 0.000 0.487 281 L N 1.200 122.430 121.223 0.012 0.000 2.509 281 L HA 0.412 4.747 4.340 -0.009 0.000 0.222 281 L C 1.916 178.747 176.870 -0.065 0.000 1.123 281 L CA 0.664 55.494 54.840 -0.017 0.000 0.856 281 L CB -0.854 41.205 42.059 0.001 0.000 0.985 281 L HN 0.576 nan 8.230 nan 0.000 0.456 282 G N 1.389 110.157 108.800 -0.053 0.000 2.305 282 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.287 282 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.287 282 G C 0.093 174.923 174.900 -0.117 0.000 1.036 282 G CA 0.256 45.318 45.100 -0.065 0.000 0.887 282 G HN 0.368 nan 8.290 nan 0.000 0.505 283 K N 0.554 120.845 120.400 -0.181 0.000 2.207 283 K HA 0.478 4.792 4.320 -0.009 0.000 0.255 283 K C -2.194 174.310 176.600 -0.161 0.000 0.941 283 K CA -1.786 54.312 56.287 -0.315 0.000 0.825 283 K CB 2.236 34.216 32.500 -0.867 0.000 1.119 283 K HN 0.088 nan 8.250 nan 0.000 0.430 284 P HA 0.068 nan 4.420 nan 0.000 0.271 284 P C -0.685 176.670 177.300 0.092 0.000 1.216 284 P CA -0.343 62.755 63.100 -0.003 0.000 0.776 284 P CB 0.671 32.368 31.700 -0.004 0.000 0.881 285 A N 3.236 126.116 122.820 0.100 0.000 2.520 285 A HA 0.076 4.391 4.320 -0.009 0.000 0.235 285 A C 1.035 178.695 177.584 0.127 0.000 1.065 285 A CA 0.070 52.187 52.037 0.133 0.000 0.764 285 A CB -0.389 18.654 19.000 0.072 0.000 1.002 285 A HN 0.739 nan 8.150 nan 0.000 0.502 286 N N -0.662 118.119 118.700 0.135 0.000 2.143 286 N HA 0.148 4.882 4.740 -0.009 0.000 0.222 286 N C -0.593 174.935 175.510 0.031 0.000 1.264 286 N CA 0.339 53.444 53.050 0.092 0.000 0.897 286 N CB 0.665 39.235 38.487 0.137 0.000 1.092 286 N HN 0.352 nan 8.380 nan 0.000 0.516 287 T N 0.139 114.713 114.554 0.035 0.000 3.032 287 T HA 0.334 4.678 4.350 -0.009 0.000 0.312 287 T C -1.090 173.613 174.700 0.005 0.000 1.078 287 T CA -0.793 61.313 62.100 0.009 0.000 1.028 287 T CB 2.247 71.158 68.868 0.072 0.000 1.091 287 T HN -0.032 nan 8.240 nan 0.000 0.457 288 K N 2.158 122.546 120.400 -0.021 0.000 2.316 288 K HA 0.508 4.823 4.320 -0.009 0.000 0.289 288 K C -0.544 176.034 176.600 -0.038 0.000 1.070 288 K CA -0.573 55.700 56.287 -0.024 0.000 0.928 288 K CB 0.890 33.374 32.500 -0.025 0.000 1.039 288 K HN 0.287 nan 8.250 nan 0.000 0.480 289 V N 2.655 122.562 119.914 -0.012 0.000 2.407 289 V HA 0.220 4.334 4.120 -0.009 0.000 0.278 289 V C 0.813 176.925 176.094 0.030 0.000 1.037 289 V CA -0.908 61.403 62.300 0.018 0.000 0.900 289 V CB 1.453 33.289 31.823 0.022 0.000 0.983 289 V HN 0.912 nan 8.190 nan 0.000 0.459 290 G N 4.284 113.109 108.800 0.041 0.000 2.343 290 G HA2 0.338 4.293 3.960 -0.009 0.000 0.254 290 G HA3 0.338 4.293 3.960 -0.009 0.000 0.254 290 G C 0.601 175.586 174.900 0.141 0.000 1.277 290 G CA -0.214 44.918 45.100 0.054 0.000 0.909 290 G HN 0.532 nan 8.290 nan 0.000 0.502 291 I N 1.287 121.926 120.570 0.115 0.000 3.132 291 I HA 0.147 4.312 4.170 -0.009 0.000 0.255 291 I C 1.456 177.640 176.117 0.112 0.000 1.118 291 I CA 1.107 62.501 61.300 0.156 0.000 1.463 291 I CB -0.708 37.344 38.000 0.088 0.000 1.356 291 I HN 0.551 nan 8.210 nan 0.000 0.463 292 T N -0.192 114.405 114.554 0.072 0.000 2.909 292 T HA 0.706 5.051 4.350 -0.009 0.000 0.299 292 T C -0.796 173.931 174.700 0.046 0.000 1.073 292 T CA -0.515 61.617 62.100 0.054 0.000 0.999 292 T CB 2.789 71.688 68.868 0.051 0.000 1.098 292 T HN 0.083 nan 8.240 nan 0.000 0.477 293 I N 1.508 122.103 120.570 0.042 0.000 2.465 293 I HA 0.392 4.556 4.170 -0.009 0.000 0.291 293 I C -1.020 175.164 176.117 0.112 0.000 1.014 293 I CA -0.740 60.600 61.300 0.067 0.000 1.093 293 I CB 1.699 39.691 38.000 -0.013 0.000 1.267 293 I HN 0.760 nan 8.210 nan 0.000 0.431 294 D N 5.300 125.819 120.400 0.198 0.000 2.359 294 D HA 0.024 4.659 4.640 -0.009 0.000 0.250 294 D C 1.289 177.785 176.300 0.326 0.000 1.264 294 D CA 0.065 54.212 54.000 0.245 0.000 0.911 294 D CB 1.109 42.049 40.800 0.234 0.000 1.056 294 D HN 0.696 nan 8.370 nan 0.000 0.499 295 T N 0.503 115.180 114.554 0.205 0.000 2.915 295 T HA -0.146 4.198 4.350 -0.009 0.000 0.269 295 T C 1.183 176.029 174.700 0.243 0.000 1.071 295 T CA 0.678 62.872 62.100 0.157 0.000 1.132 295 T CB 0.134 69.146 68.868 0.240 0.000 0.878 295 T HN 0.221 nan 8.240 nan 0.000 0.479 296 D N 0.653 121.218 120.400 0.275 0.000 2.097 296 D HA -0.073 4.561 4.640 -0.009 0.000 0.195 296 D C 1.556 177.997 176.300 0.235 0.000 0.989 296 D CA 1.169 55.324 54.000 0.259 0.000 0.827 296 D CB -0.596 40.329 40.800 0.208 0.000 0.966 296 D HN 0.662 nan 8.370 nan 0.000 0.456 297 W N 1.288 122.650 121.300 0.104 0.000 2.338 297 W HA -0.252 4.402 4.660 -0.010 0.000 0.304 297 W C 2.067 178.636 176.519 0.083 0.000 1.212 297 W CA 1.110 58.505 57.345 0.083 0.000 1.264 297 W CB -0.785 28.717 29.460 0.070 0.000 1.142 297 W HN -0.065 nan 8.180 nan 0.000 0.512 298 F N -0.314 119.319 119.950 -0.529 0.000 2.128 298 F HA -0.056 4.466 4.527 -0.008 0.000 0.295 298 F C 1.837 177.253 175.800 -0.641 0.000 1.100 298 F CA 2.070 59.465 58.000 -1.008 0.000 1.260 298 F CB -1.198 37.322 39.000 -0.800 0.000 1.009 298 F HN -0.094 nan 8.300 nan 0.000 0.476 299 W N 0.440 121.532 121.300 -0.346 0.000 2.374 299 W HA -0.011 4.643 4.660 -0.009 0.000 0.288 299 W C 2.646 178.960 176.519 -0.341 0.000 1.218 299 W CA 0.792 57.914 57.345 -0.371 0.000 1.245 299 W CB -1.025 28.359 29.460 -0.127 0.000 1.126 299 W HN 0.157 nan 8.180 nan 0.000 0.545 300 G N 0.665 109.436 108.800 -0.047 0.000 2.440 300 G HA2 -0.294 3.661 3.960 -0.009 0.000 0.218 300 G HA3 -0.294 3.661 3.960 -0.009 0.000 0.218 300 G C 1.381 176.179 174.900 -0.171 0.000 1.154 300 G CA 1.138 46.193 45.100 -0.075 0.000 0.767 300 G HN 0.177 nan 8.290 nan 0.000 0.552 301 L N 0.879 121.880 121.223 -0.370 0.000 2.056 301 L HA 0.020 4.354 4.340 -0.009 0.000 0.207 301 L C 2.946 179.638 176.870 -0.296 0.000 1.078 301 L CA 1.292 55.913 54.840 -0.365 0.000 0.749 301 L CB -0.523 41.159 42.059 -0.628 0.000 0.901 301 L HN 0.091 nan 8.230 nan 0.000 0.433 302 V N -0.074 119.580 119.914 -0.433 0.000 2.287 302 V HA -0.346 3.768 4.120 -0.009 0.000 0.248 302 V C 2.580 178.586 176.094 -0.145 0.000 1.053 302 V CA 2.137 64.273 62.300 -0.273 0.000 1.027 302 V CB -0.784 30.902 31.823 -0.228 0.000 0.646 302 V HN 0.622 nan 8.190 nan 0.000 0.447 303 E N 0.151 120.263 120.200 -0.147 0.000 2.051 303 E HA -0.305 4.040 4.350 -0.009 0.000 0.192 303 E C 2.284 178.851 176.600 -0.054 0.000 0.991 303 E CA 1.687 58.018 56.400 -0.115 0.000 0.799 303 E CB -0.206 29.433 29.700 -0.102 0.000 0.748 303 E HN 0.704 nan 8.360 nan 0.000 0.449 304 E N -0.382 119.794 120.200 -0.040 0.000 2.097 304 E HA -0.246 4.098 4.350 -0.009 0.000 0.196 304 E C 1.988 178.606 176.600 0.030 0.000 1.000 304 E CA 1.705 58.104 56.400 -0.001 0.000 0.804 304 E CB -0.090 29.622 29.700 0.020 0.000 0.740 304 E HN 0.415 nan 8.360 nan 0.000 0.454 305 C N -0.451 118.885 119.300 0.060 0.000 2.466 305 C HA -0.031 4.423 4.460 -0.009 0.000 0.278 305 C C 2.645 177.762 174.990 0.212 0.000 1.288 305 C CA 0.248 59.347 59.018 0.135 0.000 1.722 305 C CB -0.679 27.161 27.740 0.167 0.000 2.017 305 C HN 0.333 nan 8.230 nan 0.000 0.488 306 V N 1.576 121.567 119.914 0.129 0.000 2.324 306 V HA -0.274 3.841 4.120 -0.009 0.000 0.250 306 V C 2.551 178.746 176.094 0.167 0.000 1.060 306 V CA 2.020 64.397 62.300 0.128 0.000 1.042 306 V CB -0.668 31.137 31.823 -0.029 0.000 0.650 306 V HN 0.550 nan 8.190 nan 0.000 0.450 307 R N 0.146 120.696 120.500 0.084 0.000 2.153 307 R HA 0.002 4.337 4.340 -0.009 0.000 0.218 307 R C 2.376 178.702 176.300 0.044 0.000 1.072 307 R CA 1.004 57.136 56.100 0.052 0.000 0.990 307 R CB -0.679 29.626 30.300 0.009 0.000 0.889 307 R HN 0.565 nan 8.270 nan 0.000 0.452 308 G N 0.046 108.857 108.800 0.018 0.000 2.527 308 G HA2 -0.238 3.716 3.960 -0.009 0.000 0.219 308 G HA3 -0.238 3.716 3.960 -0.009 0.000 0.219 308 G C 0.693 175.482 174.900 -0.185 0.000 1.117 308 G CA 0.590 45.624 45.100 -0.108 0.000 0.759 308 G HN 0.347 nan 8.290 nan 0.000 0.556 309 Y N -0.240 120.063 120.300 0.005 0.000 2.449 309 Y HA 0.392 4.936 4.550 -0.009 0.000 0.254 309 Y C 1.292 177.196 175.900 0.008 0.000 1.140 309 Y CA -0.980 57.127 58.100 0.012 0.000 1.272 309 Y CB 0.395 38.870 38.460 0.025 0.000 1.114 309 Y HN -0.002 nan 8.280 nan 0.000 0.525 310 I N 1.723 122.370 120.570 0.129 0.000 2.618 310 I HA -0.040 4.124 4.170 -0.009 0.000 0.284 310 I C 0.244 176.388 176.117 0.044 0.000 1.146 310 I CA 0.399 61.742 61.300 0.072 0.000 1.425 310 I CB 0.532 38.557 38.000 0.042 0.000 1.383 310 I HN 0.069 nan 8.210 nan 0.000 0.562 311 K N 0.000 120.424 120.400 0.040 0.000 2.780 311 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 311 K CA 0.000 56.303 56.287 0.026 0.000 0.838 311 K CB 0.000 32.519 32.500 0.032 0.000 1.064 311 K HN 0.000 nan 8.250 nan 0.000 0.543