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 3hn0_1_B DATA FIRST_RESID 21 DATA SEQUENCE TEDTVIKVSV LRGPSVIAFA DWLENPPIID NKKVQVKVVD SPDLAQALLI DATA SEQUENCE KQETDIAVLP XINAANLYNK GIKIKLAGCP IWGTLYLVEK TPLKEPALYV DATA SEQUENCE FGNGTTPDIL TRYYLGRQRL DYPLNYAFNT AGEITQGILA GKVNRAVLGE DATA SEQUENCE PFLSIALRKD SSLRITADLN HLTDNDTLGF AQTAVVYTPT XEKYRIAFED DATA SEQUENCE ALRASCQKAV RYPKETIHSL EEHGIFAQGA LTPKSIERCK IYYLSAIEAK DATA SEQUENCE DAVXGFLRLI EQYEPKAVGG RLPDAGFIPE 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 21 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.707 174.700 0.011 0.000 1.109 21 T CA 0.000 62.103 62.100 0.006 0.000 1.349 21 T CB 0.000 68.871 68.868 0.005 0.000 0.612 22 E N 1.108 121.319 120.200 0.017 0.000 2.085 22 E HA -0.052 4.264 4.350 -0.057 0.000 0.194 22 E C 1.640 178.263 176.600 0.038 0.000 0.994 22 E CA 2.443 58.861 56.400 0.030 0.000 0.801 22 E CB -1.745 27.971 29.700 0.028 0.000 0.743 22 E HN 0.877 nan 8.360 nan 0.000 0.453 23 D N -0.536 119.880 120.400 0.026 0.000 2.371 23 D HA 0.060 4.665 4.640 -0.057 0.000 0.221 23 D C 2.004 178.313 176.300 0.014 0.000 0.986 23 D CA 1.586 55.602 54.000 0.026 0.000 0.899 23 D CB -0.389 40.421 40.800 0.018 0.000 0.902 23 D HN 0.481 nan 8.370 nan 0.000 0.530 24 T N -1.283 113.274 114.554 0.006 0.000 3.085 24 T HA 0.376 4.692 4.350 -0.057 0.000 0.241 24 T C 0.933 175.619 174.700 -0.024 0.000 0.988 24 T CA 0.889 62.983 62.100 -0.009 0.000 1.117 24 T CB 0.607 69.470 68.868 -0.008 0.000 0.978 24 T HN 0.654 nan 8.240 nan 0.000 0.454 25 V N -0.937 118.965 119.914 -0.019 0.000 3.130 25 V HA 0.709 4.795 4.120 -0.057 0.000 0.310 25 V C -1.672 174.404 176.094 -0.030 0.000 1.158 25 V CA -1.505 60.773 62.300 -0.037 0.000 1.029 25 V CB 2.223 34.027 31.823 -0.032 0.000 1.057 25 V HN 0.231 nan 8.190 nan 0.000 0.436 26 I N 2.042 122.578 120.570 -0.058 0.000 2.354 26 I HA 0.458 4.594 4.170 -0.057 0.000 0.286 26 I C -0.034 176.061 176.117 -0.036 0.000 1.007 26 I CA -0.461 60.812 61.300 -0.044 0.000 1.167 26 I CB 1.594 39.533 38.000 -0.102 0.000 1.320 26 I HN 0.626 nan 8.210 nan 0.000 0.458 27 K N 5.854 126.245 120.400 -0.015 0.000 2.285 27 K HA 0.502 4.788 4.320 -0.057 0.000 0.286 27 K C -0.952 175.642 176.600 -0.011 0.000 1.072 27 K CA -0.453 55.829 56.287 -0.010 0.000 0.913 27 K CB 1.624 34.122 32.500 -0.004 0.000 1.067 27 K HN 0.294 nan 8.250 nan 0.000 0.479 28 V N 2.288 122.202 119.914 0.000 0.000 2.378 28 V HA 0.174 4.260 4.120 -0.057 0.000 0.288 28 V C -0.129 175.938 176.094 -0.044 0.000 1.016 28 V CA -0.772 61.525 62.300 -0.005 0.000 0.840 28 V CB 1.476 33.356 31.823 0.095 0.000 0.994 28 V HN 0.749 nan 8.190 nan 0.000 0.431 29 S N 4.630 120.289 115.700 -0.068 0.000 2.508 29 S HA 0.756 5.192 4.470 -0.057 0.000 0.284 29 S C -0.701 173.806 174.600 -0.155 0.000 1.192 29 S CA -0.408 57.744 58.200 -0.081 0.000 1.070 29 S CB 1.277 64.451 63.200 -0.045 0.000 1.004 29 S HN 0.511 nan 8.310 nan 0.000 0.493 30 V N 5.486 125.297 119.914 -0.172 0.000 2.588 30 V HA 0.460 4.546 4.120 -0.057 0.000 0.304 30 V C -0.338 175.692 176.094 -0.106 0.000 1.042 30 V CA -1.020 61.147 62.300 -0.221 0.000 0.877 30 V CB 1.562 33.159 31.823 -0.376 0.000 0.996 30 V HN 0.894 nan 8.190 nan 0.000 0.425 31 L N 4.678 125.863 121.223 -0.064 0.000 2.410 31 L HA 0.363 4.669 4.340 -0.057 0.000 0.273 31 L C 0.694 177.550 176.870 -0.022 0.000 1.152 31 L CA 0.314 55.141 54.840 -0.023 0.000 0.855 31 L CB 0.361 42.426 42.059 0.011 0.000 1.129 31 L HN 0.771 nan 8.230 nan 0.000 0.463 32 R N 4.184 124.661 120.500 -0.039 0.000 2.484 32 R HA 0.508 4.814 4.340 -0.057 0.000 0.293 32 R C -0.081 176.193 176.300 -0.043 0.000 1.023 32 R CA 0.818 56.867 56.100 -0.086 0.000 1.037 32 R CB -0.161 30.068 30.300 -0.118 0.000 0.951 32 R HN 0.992 nan 8.270 nan 0.000 0.418 33 G N 4.256 113.037 108.800 -0.032 0.000 2.356 33 G HA2 -0.006 3.919 3.960 -0.057 0.000 0.288 33 G HA3 -0.006 3.919 3.960 -0.057 0.000 0.288 33 G C -2.653 172.415 174.900 0.281 0.000 1.302 33 G CA -0.843 44.326 45.100 0.115 0.000 0.887 33 G HN 0.367 nan 8.290 nan 0.000 0.521 34 P HA -0.019 nan 4.420 nan 0.000 0.220 34 P C 2.039 179.448 177.300 0.181 0.000 1.148 34 P CA 2.181 65.413 63.100 0.220 0.000 0.803 34 P CB 0.030 31.803 31.700 0.122 0.000 0.782 35 S N -1.548 114.249 115.700 0.162 0.000 2.515 35 S HA -0.059 4.377 4.470 -0.057 0.000 0.231 35 S C 1.817 176.572 174.600 0.259 0.000 0.987 35 S CA 0.616 58.918 58.200 0.169 0.000 0.936 35 S CB -1.583 61.706 63.200 0.148 0.000 0.766 35 S HN -0.036 nan 8.310 nan 0.000 0.528 36 V N 2.081 122.138 119.914 0.239 0.000 2.594 36 V HA -0.122 3.964 4.120 -0.057 0.000 0.253 36 V C 2.263 178.507 176.094 0.249 0.000 1.069 36 V CA 1.448 63.897 62.300 0.248 0.000 1.082 36 V CB -0.931 30.981 31.823 0.148 0.000 0.680 36 V HN 0.526 nan 8.190 nan 0.000 0.469 37 I N 0.926 121.624 120.570 0.214 0.000 2.208 37 I HA -0.289 3.847 4.170 -0.057 0.000 0.245 37 I C 2.671 178.790 176.117 0.003 0.000 1.097 37 I CA 1.616 62.977 61.300 0.102 0.000 1.363 37 I CB -0.621 37.401 38.000 0.036 0.000 1.051 37 I HN 0.304 nan 8.210 nan 0.000 0.413 38 A N 0.426 123.224 122.820 -0.037 0.000 1.978 38 A HA -0.170 4.116 4.320 -0.057 0.000 0.220 38 A C 1.825 179.033 177.584 -0.628 0.000 1.170 38 A CA 1.622 53.481 52.037 -0.296 0.000 0.636 38 A CB -0.801 17.986 19.000 -0.355 0.000 0.810 38 A HN 0.448 nan 8.150 nan 0.000 0.448 39 F N -0.976 118.802 119.950 -0.287 0.000 2.727 39 F HA 0.369 4.839 4.527 -0.094 0.000 0.302 39 F C 2.252 177.889 175.800 -0.271 0.000 1.097 39 F CA 0.052 57.775 58.000 -0.463 0.000 1.330 39 F CB -0.109 38.721 39.000 -0.284 0.000 1.084 39 F HN 0.221 nan 8.300 nan 0.000 0.578 40 A N 0.262 123.065 122.820 -0.028 0.000 1.917 40 A HA -0.296 3.990 4.320 -0.057 0.000 0.219 40 A C 1.993 179.591 177.584 0.022 0.000 1.182 40 A CA 2.332 54.385 52.037 0.027 0.000 0.633 40 A CB -0.845 18.184 19.000 0.048 0.000 0.819 40 A HN 0.339 nan 8.150 nan 0.000 0.448 41 D N -1.608 118.785 120.400 -0.012 0.000 2.221 41 D HA -0.170 4.436 4.640 -0.057 0.000 0.204 41 D C 1.362 177.827 176.300 0.275 0.000 0.982 41 D CA 1.045 55.099 54.000 0.091 0.000 0.857 41 D CB -0.191 40.661 40.800 0.087 0.000 0.934 41 D HN 0.624 nan 8.370 nan 0.000 0.475 42 W N 0.424 121.740 121.300 0.026 0.000 2.800 42 W HA 0.186 4.829 4.660 -0.029 0.000 0.249 42 W C 1.832 178.340 176.519 -0.018 0.000 1.294 42 W CA -0.133 57.230 57.345 0.030 0.000 1.402 42 W CB -0.886 28.636 29.460 0.103 0.000 1.126 42 W HN 0.115 nan 8.180 nan 0.000 0.652 43 L N -0.038 121.257 121.223 0.120 0.000 2.017 43 L HA -0.188 4.118 4.340 -0.057 0.000 0.208 43 L C 2.076 178.883 176.870 -0.104 0.000 1.073 43 L CA 1.662 56.428 54.840 -0.123 0.000 0.745 43 L CB -0.583 41.186 42.059 -0.483 0.000 0.894 43 L HN -0.025 nan 8.230 nan 0.000 0.432 44 E N -0.810 119.380 120.200 -0.016 0.000 2.251 44 E HA 0.043 4.359 4.350 -0.057 0.000 0.194 44 E C 0.186 176.823 176.600 0.062 0.000 0.964 44 E CA 0.140 56.576 56.400 0.060 0.000 0.868 44 E CB 0.400 30.159 29.700 0.098 0.000 0.828 44 E HN 0.390 nan 8.360 nan 0.000 0.481 45 N N 2.030 120.782 118.700 0.087 0.000 2.818 45 N HA 0.182 4.888 4.740 -0.057 0.000 0.301 45 N C -2.724 172.805 175.510 0.032 0.000 1.821 45 N CA -1.045 52.043 53.050 0.064 0.000 0.930 45 N CB 1.130 39.663 38.487 0.077 0.000 1.263 45 N HN 0.067 nan 8.380 nan 0.000 0.487 46 P HA 0.209 nan 4.420 nan 0.000 0.271 46 P C -2.469 174.649 177.300 -0.303 0.000 1.216 46 P CA -0.777 62.208 63.100 -0.192 0.000 0.771 46 P CB 0.342 31.975 31.700 -0.111 0.000 0.864 47 P HA 0.347 nan 4.420 nan 0.000 0.276 47 P C -0.279 176.829 177.300 -0.320 0.000 1.252 47 P CA -0.206 62.645 63.100 -0.415 0.000 0.802 47 P CB 0.891 32.256 31.700 -0.558 0.000 1.035 48 I N 1.575 122.009 120.570 -0.226 0.000 2.378 48 I HA 0.412 4.548 4.170 -0.057 0.000 0.291 48 I C 0.123 176.118 176.117 -0.205 0.000 0.992 48 I CA -0.672 60.512 61.300 -0.194 0.000 1.154 48 I CB 1.128 39.048 38.000 -0.133 0.000 1.315 48 I HN 0.107 nan 8.210 nan 0.000 0.448 49 I N 5.287 125.704 120.570 -0.255 0.000 2.466 49 I HA 0.220 4.356 4.170 -0.057 0.000 0.289 49 I C -0.227 175.688 176.117 -0.336 0.000 1.026 49 I CA -0.350 60.769 61.300 -0.303 0.000 1.078 49 I CB 1.699 39.447 38.000 -0.420 0.000 1.249 49 I HN 0.612 nan 8.210 nan 0.000 0.429 50 D N 5.184 125.460 120.400 -0.206 0.000 2.708 50 D HA -0.263 4.343 4.640 -0.057 0.000 0.236 50 D C 0.387 176.635 176.300 -0.087 0.000 1.146 50 D CA 0.971 54.907 54.000 -0.107 0.000 0.662 50 D CB -0.656 40.121 40.800 -0.038 0.000 1.059 50 D HN 0.770 nan 8.370 nan 0.000 0.428 51 N N -1.380 117.266 118.700 -0.090 0.000 2.753 51 N HA -0.239 4.467 4.740 -0.057 0.000 0.251 51 N C -0.685 174.777 175.510 -0.080 0.000 1.097 51 N CA 1.497 54.506 53.050 -0.069 0.000 0.786 51 N CB -0.713 37.753 38.487 -0.035 0.000 1.137 51 N HN 0.611 nan 8.380 nan 0.000 0.566 52 K N 0.684 121.008 120.400 -0.127 0.000 2.270 52 K HA 0.367 4.653 4.320 -0.057 0.000 0.255 52 K C 0.117 176.626 176.600 -0.152 0.000 0.936 52 K CA -0.693 55.520 56.287 -0.124 0.000 0.809 52 K CB 2.064 34.481 32.500 -0.138 0.000 1.131 52 K HN -0.074 nan 8.250 nan 0.000 0.427 53 K N 1.713 122.043 120.400 -0.118 0.000 2.298 53 K HA 0.155 4.441 4.320 -0.057 0.000 0.280 53 K C -0.638 175.874 176.600 -0.148 0.000 1.032 53 K CA -0.358 55.850 56.287 -0.131 0.000 0.958 53 K CB 0.881 33.327 32.500 -0.090 0.000 0.978 53 K HN 0.270 nan 8.250 nan 0.000 0.472 54 V N 4.793 124.584 119.914 -0.206 0.000 2.555 54 V HA 0.121 4.207 4.120 -0.057 0.000 0.286 54 V C -0.067 175.961 176.094 -0.111 0.000 1.044 54 V CA -0.114 62.063 62.300 -0.204 0.000 1.026 54 V CB 1.108 32.695 31.823 -0.393 0.000 0.981 54 V HN 0.756 nan 8.190 nan 0.000 0.480 55 Q N 3.854 123.627 119.800 -0.046 0.000 2.363 55 Q HA 0.488 4.794 4.340 -0.057 0.000 0.265 55 Q C -1.438 174.581 176.000 0.031 0.000 1.032 55 Q CA -0.433 55.366 55.803 -0.007 0.000 0.746 55 Q CB 1.884 30.613 28.738 -0.014 0.000 1.237 55 Q HN 0.616 nan 8.270 nan 0.000 0.475 56 V N 2.708 122.665 119.914 0.071 0.000 2.498 56 V HA 0.374 4.460 4.120 -0.057 0.000 0.279 56 V C -0.218 175.892 176.094 0.027 0.000 1.048 56 V CA -0.385 61.963 62.300 0.080 0.000 0.967 56 V CB 1.298 33.216 31.823 0.158 0.000 0.988 56 V HN 0.475 nan 8.190 nan 0.000 0.473 57 K N 4.868 125.265 120.400 -0.004 0.000 2.426 57 K HA 0.595 4.881 4.320 -0.057 0.000 0.254 57 K C -1.122 175.457 176.600 -0.035 0.000 0.936 57 K CA -0.528 55.752 56.287 -0.012 0.000 0.801 57 K CB 1.676 34.170 32.500 -0.010 0.000 1.139 57 K HN 0.493 nan 8.250 nan 0.000 0.424 58 V N 4.811 124.705 119.914 -0.032 0.000 2.461 58 V HA 0.403 4.489 4.120 -0.057 0.000 0.275 58 V C 0.497 176.567 176.094 -0.039 0.000 1.047 58 V CA -0.292 61.979 62.300 -0.049 0.000 0.955 58 V CB 1.150 32.942 31.823 -0.052 0.000 0.988 58 V HN 0.747 nan 8.190 nan 0.000 0.471 59 V N 1.753 121.643 119.914 -0.040 0.000 2.769 59 V HA 0.627 4.713 4.120 -0.057 0.000 0.312 59 V C 0.388 176.469 176.094 -0.023 0.000 1.058 59 V CA -0.599 61.686 62.300 -0.025 0.000 0.952 59 V CB 1.973 33.785 31.823 -0.018 0.000 1.019 59 V HN 0.706 nan 8.190 nan 0.000 0.445 60 D N 1.806 122.199 120.400 -0.012 0.000 2.305 60 D HA 0.119 4.724 4.640 -0.057 0.000 0.206 60 D C 1.024 177.329 176.300 0.009 0.000 0.974 60 D CA 1.340 55.336 54.000 -0.008 0.000 0.871 60 D CB 0.121 40.919 40.800 -0.003 0.000 0.947 60 D HN 0.876 nan 8.370 nan 0.000 0.516 61 S N -1.146 114.562 115.700 0.014 0.000 2.588 61 S HA 0.489 4.925 4.470 -0.057 0.000 0.275 61 S C -2.490 172.126 174.600 0.027 0.000 1.130 61 S CA -1.290 56.926 58.200 0.027 0.000 0.855 61 S CB 2.695 65.912 63.200 0.028 0.000 1.116 61 S HN -0.357 nan 8.310 nan 0.000 0.472 62 P HA -0.054 nan 4.420 nan 0.000 0.216 62 P C 0.589 177.907 177.300 0.030 0.000 1.150 62 P CA 1.250 64.373 63.100 0.038 0.000 0.837 62 P CB -0.024 31.706 31.700 0.050 0.000 0.786 63 D N -0.938 119.479 120.400 0.027 0.000 2.117 63 D HA -0.097 4.509 4.640 -0.057 0.000 0.197 63 D C 2.000 178.310 176.300 0.016 0.000 0.987 63 D CA 0.998 55.011 54.000 0.021 0.000 0.829 63 D CB -0.705 40.106 40.800 0.019 0.000 0.961 63 D HN 0.157 nan 8.370 nan 0.000 0.460 64 L N 0.493 121.725 121.223 0.015 0.000 2.056 64 L HA -0.118 4.188 4.340 -0.057 0.000 0.207 64 L C 2.502 179.377 176.870 0.008 0.000 1.078 64 L CA 1.084 55.930 54.840 0.009 0.000 0.749 64 L CB -0.368 41.695 42.059 0.006 0.000 0.901 64 L HN -0.033 nan 8.230 nan 0.000 0.433 65 A N -0.483 122.343 122.820 0.010 0.000 1.877 65 A HA -0.260 4.025 4.320 -0.057 0.000 0.216 65 A C 2.235 179.829 177.584 0.016 0.000 1.186 65 A CA 1.622 53.665 52.037 0.010 0.000 0.620 65 A CB -0.513 18.495 19.000 0.013 0.000 0.822 65 A HN 0.465 nan 8.150 nan 0.000 0.443 66 Q N -0.779 119.034 119.800 0.021 0.000 2.096 66 Q HA -0.149 4.157 4.340 -0.057 0.000 0.204 66 Q C 2.423 178.433 176.000 0.016 0.000 0.982 66 Q CA 1.433 57.249 55.803 0.023 0.000 0.850 66 Q CB -0.392 28.359 28.738 0.022 0.000 0.901 66 Q HN 0.698 nan 8.270 nan 0.000 0.422 67 A N 0.793 123.620 122.820 0.012 0.000 1.933 67 A HA -0.143 4.143 4.320 -0.057 0.000 0.218 67 A C 2.052 179.640 177.584 0.007 0.000 1.175 67 A CA 0.993 53.035 52.037 0.008 0.000 0.628 67 A CB -0.588 18.416 19.000 0.006 0.000 0.814 67 A HN 0.280 nan 8.150 nan 0.000 0.444 68 L N -0.836 120.391 121.223 0.007 0.000 2.083 68 L HA -0.168 4.138 4.340 -0.057 0.000 0.209 68 L C 2.508 179.383 176.870 0.008 0.000 1.083 68 L CA 0.964 55.807 54.840 0.006 0.000 0.752 68 L CB -0.484 41.576 42.059 0.003 0.000 0.899 68 L HN 0.372 nan 8.230 nan 0.000 0.433 69 L N -0.653 120.578 121.223 0.013 0.000 2.072 69 L HA -0.174 4.132 4.340 -0.057 0.000 0.205 69 L C 2.458 179.335 176.870 0.012 0.000 1.079 69 L CA 1.130 55.980 54.840 0.016 0.000 0.752 69 L CB -0.315 41.760 42.059 0.026 0.000 0.906 69 L HN 0.158 nan 8.230 nan 0.000 0.436 70 I N -0.040 120.535 120.570 0.009 0.000 2.208 70 I HA -0.301 3.834 4.170 -0.057 0.000 0.245 70 I C 1.976 178.094 176.117 0.002 0.000 1.097 70 I CA 1.545 62.847 61.300 0.004 0.000 1.363 70 I CB -0.202 37.799 38.000 0.002 0.000 1.051 70 I HN 0.189 nan 8.210 nan 0.000 0.413 71 K N 0.648 121.050 120.400 0.003 0.000 2.458 71 K HA 0.101 4.386 4.320 -0.057 0.000 0.194 71 K C -0.144 176.458 176.600 0.003 0.000 1.024 71 K CA 0.051 56.339 56.287 0.002 0.000 1.108 71 K CB 0.191 32.692 32.500 0.002 0.000 0.846 71 K HN 0.281 nan 8.250 nan 0.000 0.518 72 Q N 0.378 120.180 119.800 0.005 0.000 2.452 72 Q HA -0.220 4.086 4.340 -0.057 0.000 0.318 72 Q C -0.388 175.616 176.000 0.006 0.000 1.386 72 Q CA 0.615 56.421 55.803 0.006 0.000 0.872 72 Q CB -1.463 27.279 28.738 0.005 0.000 1.151 72 Q HN 0.432 nan 8.270 nan 0.000 0.417 73 E N -0.736 119.467 120.200 0.006 0.000 2.526 73 E HA 0.117 4.433 4.350 -0.057 0.000 0.208 73 E C 0.178 176.780 176.600 0.004 0.000 0.997 73 E CA 0.243 56.646 56.400 0.005 0.000 0.961 73 E CB 1.158 30.860 29.700 0.003 0.000 1.030 73 E HN 0.221 nan 8.360 nan 0.000 0.483 74 T N -0.712 113.846 114.554 0.005 0.000 2.883 74 T HA 0.150 4.466 4.350 -0.057 0.000 0.301 74 T C -0.621 174.084 174.700 0.009 0.000 1.158 74 T CA -0.663 61.439 62.100 0.003 0.000 1.007 74 T CB 1.661 70.528 68.868 -0.002 0.000 1.186 74 T HN -0.211 nan 8.240 nan 0.000 0.499 75 D N 1.469 121.872 120.400 0.005 0.000 2.323 75 D HA 0.315 4.920 4.640 -0.057 0.000 0.218 75 D C 0.354 176.658 176.300 0.007 0.000 0.973 75 D CA 0.737 54.746 54.000 0.015 0.000 0.890 75 D CB 0.722 41.533 40.800 0.017 0.000 1.011 75 D HN 0.473 nan 8.370 nan 0.000 0.499 76 I N 0.356 120.910 120.570 -0.027 0.000 2.647 76 I HA 0.534 4.670 4.170 -0.057 0.000 0.295 76 I C -0.961 175.142 176.117 -0.023 0.000 1.078 76 I CA -0.874 60.394 61.300 -0.053 0.000 1.048 76 I CB 2.518 40.385 38.000 -0.222 0.000 1.239 76 I HN -0.193 nan 8.210 nan 0.000 0.421 77 A N 4.918 127.745 122.820 0.011 0.000 2.475 77 A HA 0.859 5.145 4.320 -0.057 0.000 0.301 77 A C -1.423 176.178 177.584 0.030 0.000 1.059 77 A CA -0.559 51.478 52.037 -0.000 0.000 0.710 77 A CB 1.931 20.940 19.000 0.015 0.000 1.288 77 A HN 0.366 nan 8.150 nan 0.000 0.408 78 V N 2.978 122.878 119.914 -0.023 0.000 2.378 78 V HA 0.690 4.776 4.120 -0.057 0.000 0.288 78 V C -0.140 175.966 176.094 0.020 0.000 1.016 78 V CA -0.199 62.107 62.300 0.011 0.000 0.840 78 V CB 0.410 32.172 31.823 -0.103 0.000 0.994 78 V HN 1.035 nan 8.190 nan 0.000 0.431 79 L N 3.258 124.516 121.223 0.058 0.000 2.765 79 L HA 0.828 5.134 4.340 -0.057 0.000 0.263 79 L C -3.045 173.869 176.870 0.073 0.000 1.068 79 L CA -2.233 52.642 54.840 0.058 0.000 0.903 79 L CB 1.929 44.022 42.059 0.057 0.000 1.512 79 L HN 0.263 nan 8.230 nan 0.000 0.404 83 N N 2.986 121.732 118.700 0.076 0.000 2.142 83 N HA 0.060 4.766 4.740 -0.057 0.000 0.186 83 N C 2.007 177.559 175.510 0.071 0.000 1.023 83 N CA 2.192 55.278 53.050 0.059 0.000 0.852 83 N CB -0.210 38.316 38.487 0.065 0.000 0.998 83 N HN 0.600 nan 8.380 nan 0.000 0.424 84 A N 0.921 123.815 122.820 0.124 0.000 1.883 84 A HA -0.031 4.255 4.320 -0.057 0.000 0.217 84 A C 2.308 179.940 177.584 0.081 0.000 1.186 84 A CA 1.868 54.023 52.037 0.197 0.000 0.624 84 A CB -1.168 18.044 19.000 0.352 0.000 0.822 84 A HN 0.324 nan 8.150 nan 0.000 0.444 85 A N 0.199 122.955 122.820 -0.107 0.000 1.883 85 A HA -0.260 4.026 4.320 -0.057 0.000 0.217 85 A C 1.974 179.452 177.584 -0.177 0.000 1.186 85 A CA 2.282 54.061 52.037 -0.430 0.000 0.624 85 A CB -0.877 17.914 19.000 -0.349 0.000 0.822 85 A HN 0.660 nan 8.150 nan 0.000 0.444 86 N N -0.063 118.592 118.700 -0.076 0.000 2.069 86 N HA -0.121 4.585 4.740 -0.057 0.000 0.191 86 N C 1.582 177.080 175.510 -0.020 0.000 1.031 86 N CA 1.854 54.878 53.050 -0.043 0.000 0.852 86 N CB -0.339 38.135 38.487 -0.022 0.000 1.018 86 N HN 0.477 nan 8.380 nan 0.000 0.423 87 L N -0.990 120.242 121.223 0.014 0.000 2.093 87 L HA -0.164 4.142 4.340 -0.057 0.000 0.208 87 L C 2.060 178.948 176.870 0.029 0.000 1.085 87 L CA 1.110 55.966 54.840 0.027 0.000 0.755 87 L CB -0.698 41.396 42.059 0.058 0.000 0.904 87 L HN 0.317 nan 8.230 nan 0.000 0.435 88 Y N 1.433 121.697 120.300 -0.059 0.000 2.181 88 Y HA -0.250 4.267 4.550 -0.055 0.000 0.288 88 Y C 2.483 178.336 175.900 -0.079 0.000 1.146 88 Y CA 1.705 59.774 58.100 -0.052 0.000 1.164 88 Y CB -0.155 38.245 38.460 -0.100 0.000 0.982 88 Y HN 0.200 nan 8.280 nan 0.000 0.515 89 N N 0.441 119.110 118.700 -0.051 0.000 2.244 89 N HA -0.127 4.579 4.740 -0.057 0.000 0.183 89 N C 1.222 176.656 175.510 -0.128 0.000 1.016 89 N CA 1.389 54.382 53.050 -0.095 0.000 0.866 89 N CB -0.230 38.226 38.487 -0.051 0.000 0.980 89 N HN 0.423 nan 8.380 nan 0.000 0.430 90 K N -0.297 120.042 120.400 -0.102 0.000 2.487 90 K HA 0.148 4.434 4.320 -0.057 0.000 0.192 90 K C 0.629 177.165 176.600 -0.107 0.000 1.027 90 K CA 0.334 56.569 56.287 -0.086 0.000 1.054 90 K CB 0.328 32.796 32.500 -0.052 0.000 0.824 90 K HN 0.212 nan 8.250 nan 0.000 0.510 91 G N 1.470 110.166 108.800 -0.174 0.000 2.141 91 G HA2 -0.197 3.729 3.960 -0.057 0.000 0.231 91 G HA3 -0.197 3.729 3.960 -0.057 0.000 0.231 91 G C 0.090 174.911 174.900 -0.133 0.000 0.984 91 G CA -0.492 44.496 45.100 -0.185 0.000 0.660 91 G HN 0.124 nan 8.290 nan 0.000 0.525 92 I N 0.852 121.364 120.570 -0.096 0.000 2.618 92 I HA 0.174 4.310 4.170 -0.057 0.000 0.284 92 I C 0.604 176.702 176.117 -0.032 0.000 1.146 92 I CA -0.378 60.897 61.300 -0.042 0.000 1.425 92 I CB 0.847 38.844 38.000 -0.005 0.000 1.383 92 I HN -0.088 nan 8.210 nan 0.000 0.562 93 K N 7.938 128.327 120.400 -0.018 0.000 2.111 93 K HA 0.340 4.626 4.320 -0.057 0.000 0.249 93 K C -0.154 176.452 176.600 0.010 0.000 1.157 93 K CA -0.014 56.270 56.287 -0.006 0.000 1.048 93 K CB -0.549 31.945 32.500 -0.010 0.000 1.498 93 K HN 0.581 nan 8.250 nan 0.000 0.344 94 I N -2.291 118.313 120.570 0.056 0.000 2.934 94 I HA 0.546 4.681 4.170 -0.057 0.000 0.306 94 I C -0.594 175.526 176.117 0.004 0.000 1.110 94 I CA -1.117 60.187 61.300 0.007 0.000 1.019 94 I CB 2.393 40.434 38.000 0.069 0.000 1.227 94 I HN -0.013 nan 8.210 nan 0.000 0.434 95 K N 2.718 122.913 120.400 -0.342 0.000 2.435 95 K HA 0.545 4.830 4.320 -0.057 0.000 0.251 95 K C -1.548 174.790 176.600 -0.436 0.000 0.954 95 K CA -0.987 55.053 56.287 -0.411 0.000 0.820 95 K CB 2.866 35.038 32.500 -0.548 0.000 1.292 95 K HN 0.512 nan 8.250 nan 0.000 0.436 96 L N 2.187 123.141 121.223 -0.449 0.000 2.313 96 L HA 0.229 4.535 4.340 -0.057 0.000 0.282 96 L C 0.766 177.654 176.870 0.029 0.000 1.092 96 L CA 0.631 55.269 54.840 -0.337 0.000 0.831 96 L CB 0.907 42.480 42.059 -0.810 0.000 1.159 96 L HN 0.897 nan 8.230 nan 0.000 0.442 97 A N 3.836 126.845 122.820 0.315 0.000 1.874 97 A HA 0.571 4.857 4.320 -0.057 0.000 0.214 97 A C 1.022 178.791 177.584 0.308 0.000 1.189 97 A CA 1.115 53.432 52.037 0.468 0.000 0.615 97 A CB -0.656 18.747 19.000 0.673 0.000 0.830 97 A HN 1.014 nan 8.150 nan 0.000 0.443 98 G N -2.955 105.987 108.800 0.237 0.000 2.317 98 G HA2 0.379 4.305 3.960 -0.057 0.000 0.293 98 G HA3 0.379 4.305 3.960 -0.057 0.000 0.293 98 G C -1.363 173.540 174.900 0.004 0.000 1.287 98 G CA 0.097 45.197 45.100 -0.001 0.000 0.850 98 G HN 0.950 nan 8.290 nan 0.000 0.515 99 C N 1.570 120.758 119.300 -0.187 0.000 2.396 99 C HA 0.851 5.277 4.460 -0.057 0.000 0.321 99 C C -1.870 173.007 174.990 -0.188 0.000 1.233 99 C CA -1.541 57.346 59.018 -0.218 0.000 1.440 99 C CB 1.875 29.313 27.740 -0.504 0.000 2.110 99 C HN 0.556 nan 8.230 nan 0.000 0.473 100 P HA 0.243 nan 4.420 nan 0.000 0.275 100 P C -0.127 177.158 177.300 -0.025 0.000 1.310 100 P CA 0.403 63.529 63.100 0.043 0.000 0.904 100 P CB 0.352 32.096 31.700 0.074 0.000 1.381 101 I N -1.643 118.719 120.570 -0.347 0.000 2.722 101 I HA 0.338 4.474 4.170 -0.057 0.000 0.292 101 I C -0.884 174.853 176.117 -0.633 0.000 1.267 101 I CA -0.827 60.325 61.300 -0.245 0.000 1.036 101 I CB 1.936 39.880 38.000 -0.092 0.000 1.281 101 I HN -0.279 nan 8.210 nan 0.000 0.423 102 W N 4.615 125.952 121.300 0.062 0.000 2.592 102 W HA 0.387 5.103 4.660 0.094 0.000 0.306 102 W C 1.249 177.795 176.519 0.046 0.000 0.991 102 W CA -0.159 57.214 57.345 0.048 0.000 1.430 102 W CB 0.495 29.995 29.460 0.067 0.000 1.017 102 W HN 0.552 nan 8.180 nan 0.000 0.557 103 G N 1.335 110.262 108.800 0.213 0.000 2.365 103 G HA2 0.361 4.287 3.960 -0.057 0.000 0.249 103 G HA3 0.361 4.287 3.960 -0.057 0.000 0.249 103 G C 0.044 175.018 174.900 0.123 0.000 1.288 103 G CA 0.564 45.781 45.100 0.196 0.000 0.887 103 G HN -0.100 nan 8.290 nan 0.000 0.524 104 T N 1.311 115.875 114.554 0.016 0.000 2.769 104 T HA 0.536 4.852 4.350 -0.057 0.000 0.258 104 T C 0.822 175.513 174.700 -0.014 0.000 1.008 104 T CA -0.753 61.348 62.100 0.001 0.000 1.021 104 T CB 0.062 68.936 68.868 0.010 0.000 1.788 104 T HN 0.278 nan 8.240 nan 0.000 0.577 105 L N 0.719 121.933 121.223 -0.016 0.000 2.472 105 L HA 0.381 4.687 4.340 -0.057 0.000 0.260 105 L C -0.941 175.805 176.870 -0.207 0.000 1.209 105 L CA -0.455 54.419 54.840 0.057 0.000 0.817 105 L CB 0.241 42.346 42.059 0.077 0.000 1.106 105 L HN 0.602 nan 8.230 nan 0.000 0.479 106 Y N 0.391 120.737 120.300 0.077 0.000 2.536 106 Y HA 0.474 4.977 4.550 -0.078 0.000 0.347 106 Y C -0.486 175.437 175.900 0.038 0.000 1.000 106 Y CA -0.856 57.264 58.100 0.034 0.000 1.051 106 Y CB 1.661 40.148 38.460 0.046 0.000 1.259 106 Y HN 0.187 nan 8.280 nan 0.000 0.468 107 L N 3.328 124.633 121.223 0.136 0.000 2.289 107 L HA 0.643 4.949 4.340 -0.057 0.000 0.285 107 L C -0.314 176.640 176.870 0.140 0.000 1.049 107 L CA -0.543 54.368 54.840 0.118 0.000 0.804 107 L CB 1.201 43.306 42.059 0.076 0.000 1.195 107 L HN 0.464 nan 8.230 nan 0.000 0.428 108 V N -0.127 119.860 119.914 0.121 0.000 2.864 108 V HA 0.838 4.924 4.120 -0.057 0.000 0.314 108 V C -0.590 175.540 176.094 0.061 0.000 1.073 108 V CA -0.655 61.697 62.300 0.086 0.000 0.956 108 V CB 2.087 33.954 31.823 0.073 0.000 1.023 108 V HN 0.807 nan 8.190 nan 0.000 0.435 109 E N 1.242 121.465 120.200 0.039 0.000 2.390 109 E HA 0.499 4.815 4.350 -0.057 0.000 0.277 109 E C -1.638 174.966 176.600 0.008 0.000 0.939 109 E CA -1.086 55.324 56.400 0.017 0.000 0.769 109 E CB 3.014 32.719 29.700 0.008 0.000 1.251 109 E HN 0.742 nan 8.360 nan 0.000 0.450 110 K N 0.942 121.341 120.400 -0.002 0.000 2.110 110 K HA 0.457 4.742 4.320 -0.057 0.000 0.263 110 K C -0.530 176.068 176.600 -0.003 0.000 0.975 110 K CA -0.609 55.675 56.287 -0.005 0.000 0.895 110 K CB 1.334 33.827 32.500 -0.012 0.000 1.060 110 K HN 0.473 nan 8.250 nan 0.000 0.448 111 T N 0.410 114.963 114.554 -0.001 0.000 2.824 111 T HA 0.397 4.713 4.350 -0.057 0.000 0.280 111 T C -2.361 172.338 174.700 -0.002 0.000 0.995 111 T CA -2.129 59.971 62.100 0.000 0.000 1.009 111 T CB 1.100 69.970 68.868 0.004 0.000 0.955 111 T HN 0.273 nan 8.240 nan 0.000 0.452 112 P HA 0.282 nan 4.420 nan 0.000 0.272 112 P C -0.697 176.602 177.300 -0.002 0.000 1.223 112 P CA -0.844 62.256 63.100 0.000 0.000 0.784 112 P CB 0.397 32.098 31.700 0.002 0.000 0.923 113 L N 2.442 123.663 121.223 -0.003 0.000 2.389 113 L HA 0.108 4.414 4.340 -0.057 0.000 0.265 113 L C 1.146 178.014 176.870 -0.004 0.000 1.167 113 L CA 0.262 55.096 54.840 -0.009 0.000 1.045 113 L CB -0.441 41.606 42.059 -0.021 0.000 1.351 113 L HN 0.069 nan 8.230 nan 0.000 0.419 114 K N 0.991 121.393 120.400 0.003 0.000 2.211 114 K HA 0.123 4.409 4.320 -0.057 0.000 0.203 114 K C 0.359 176.969 176.600 0.016 0.000 1.050 114 K CA 0.951 57.244 56.287 0.010 0.000 0.945 114 K CB -0.424 32.084 32.500 0.014 0.000 0.732 114 K HN 0.621 nan 8.250 nan 0.000 0.451 115 E N -0.708 119.504 120.200 0.020 0.000 2.260 115 E HA 0.218 4.534 4.350 -0.057 0.000 0.266 115 E C -2.395 174.207 176.600 0.004 0.000 0.887 115 E CA -2.076 54.342 56.400 0.030 0.000 0.777 115 E CB 1.963 31.709 29.700 0.076 0.000 1.205 115 E HN 0.008 nan 8.360 nan 0.000 0.414 116 P HA 0.016 nan 4.420 nan 0.000 0.233 116 P C 0.352 177.588 177.300 -0.107 0.000 1.167 116 P CA 0.243 63.292 63.100 -0.085 0.000 0.770 116 P CB 0.284 31.957 31.700 -0.045 0.000 0.837 117 A N 0.988 123.781 122.820 -0.046 0.000 2.511 117 A HA 0.195 4.480 4.320 -0.057 0.000 0.242 117 A C -0.009 177.531 177.584 -0.074 0.000 1.069 117 A CA -0.110 51.871 52.037 -0.094 0.000 0.763 117 A CB -0.466 18.428 19.000 -0.176 0.000 1.001 117 A HN 0.220 nan 8.150 nan 0.000 0.498 118 L N 3.900 125.066 121.223 -0.096 0.000 2.262 118 L HA 0.507 4.812 4.340 -0.057 0.000 0.288 118 L C -1.133 175.686 176.870 -0.085 0.000 1.035 118 L CA -0.280 54.556 54.840 -0.006 0.000 0.820 118 L CB 0.093 42.205 42.059 0.087 0.000 1.204 118 L HN 0.563 nan 8.230 nan 0.000 0.424 119 Y N 4.289 124.594 120.300 0.007 0.000 2.402 119 Y HA 0.485 5.000 4.550 -0.059 0.000 0.333 119 Y C 0.234 176.168 175.900 0.057 0.000 1.076 119 Y CA -0.009 58.110 58.100 0.032 0.000 1.299 119 Y CB 1.088 39.636 38.460 0.147 0.000 1.197 119 Y HN 0.361 nan 8.280 nan 0.000 0.517 120 V N 5.294 125.257 119.914 0.081 0.000 2.823 120 V HA 0.473 4.559 4.120 -0.057 0.000 0.312 120 V C -0.476 175.801 176.094 0.305 0.000 1.072 120 V CA -1.207 61.156 62.300 0.106 0.000 0.937 120 V CB 1.586 33.352 31.823 -0.094 0.000 1.013 120 V HN 0.549 nan 8.190 nan 0.000 0.430 121 F N 0.163 120.229 119.950 0.194 0.000 2.557 121 F HA 0.887 5.372 4.527 -0.071 0.000 0.336 121 F C 0.876 176.787 175.800 0.186 0.000 1.058 121 F CA -0.797 57.319 58.000 0.194 0.000 0.988 121 F CB 1.087 40.155 39.000 0.114 0.000 1.275 121 F HN 0.875 nan 8.300 nan 0.000 0.488 122 G N 1.579 110.517 108.800 0.231 0.000 2.298 122 G HA2 -0.313 3.612 3.960 -0.057 0.000 0.287 122 G HA3 -0.313 3.612 3.960 -0.057 0.000 0.287 122 G C -0.120 174.774 174.900 -0.009 0.000 1.075 122 G CA 0.069 45.211 45.100 0.071 0.000 0.960 122 G HN 1.111 nan 8.290 nan 0.000 0.502 123 N N 0.475 119.158 118.700 -0.027 0.000 2.292 123 N HA 0.251 4.957 4.740 -0.057 0.000 0.258 123 N C 1.605 177.001 175.510 -0.191 0.000 1.261 123 N CA 2.278 55.167 53.050 -0.269 0.000 0.845 123 N CB 0.111 38.228 38.487 -0.616 0.000 1.064 123 N HN 1.642 nan 8.380 nan 0.000 0.471 124 G N 1.650 110.338 108.800 -0.187 0.000 2.184 124 G HA2 -0.280 3.646 3.960 -0.057 0.000 0.264 124 G HA3 -0.280 3.646 3.960 -0.057 0.000 0.264 124 G C 0.334 175.186 174.900 -0.081 0.000 0.975 124 G CA 1.091 46.112 45.100 -0.132 0.000 0.642 124 G HN 1.012 nan 8.290 nan 0.000 0.536 125 T N -4.787 109.725 114.554 -0.070 0.000 2.724 125 T HA 0.655 4.971 4.350 -0.057 0.000 0.274 125 T C 1.404 176.077 174.700 -0.046 0.000 0.984 125 T CA 0.945 63.020 62.100 -0.042 0.000 1.024 125 T CB 1.060 69.921 68.868 -0.012 0.000 1.320 125 T HN 0.236 nan 8.240 nan 0.000 0.555 126 T N 2.627 117.173 114.554 -0.013 0.000 2.624 126 T HA -0.049 4.267 4.350 -0.057 0.000 0.268 126 T C -0.799 173.894 174.700 -0.012 0.000 1.041 126 T CA 2.172 64.282 62.100 0.017 0.000 1.159 126 T CB -1.501 67.441 68.868 0.123 0.000 0.863 126 T HN 0.636 nan 8.240 nan 0.000 0.434 127 P HA -0.064 nan 4.420 nan 0.000 0.217 127 P C 1.127 178.318 177.300 -0.183 0.000 1.150 127 P CA 1.337 64.296 63.100 -0.234 0.000 0.832 127 P CB -0.076 31.173 31.700 -0.752 0.000 0.787 128 D N -0.019 120.297 120.400 -0.140 0.000 2.117 128 D HA -0.110 4.496 4.640 -0.057 0.000 0.198 128 D C 1.993 178.276 176.300 -0.028 0.000 0.982 128 D CA 0.918 54.898 54.000 -0.032 0.000 0.828 128 D CB -0.718 40.088 40.800 0.010 0.000 0.967 128 D HN 0.075 nan 8.370 nan 0.000 0.464 129 I N 0.009 120.547 120.570 -0.053 0.000 2.252 129 I HA -0.213 3.923 4.170 -0.057 0.000 0.245 129 I C 2.376 178.533 176.117 0.067 0.000 1.102 129 I CA 0.611 61.879 61.300 -0.054 0.000 1.385 129 I CB -0.157 37.816 38.000 -0.044 0.000 1.064 129 I HN 0.068 nan 8.210 nan 0.000 0.414 130 L N -0.138 121.140 121.223 0.091 0.000 2.083 130 L HA -0.195 4.110 4.340 -0.057 0.000 0.209 130 L C 2.575 179.605 176.870 0.267 0.000 1.083 130 L CA 1.414 56.383 54.840 0.214 0.000 0.752 130 L CB -1.003 41.177 42.059 0.201 0.000 0.899 130 L HN 0.258 nan 8.230 nan 0.000 0.433 131 T N -0.768 113.877 114.554 0.152 0.000 2.737 131 T HA -0.155 4.160 4.350 -0.057 0.000 0.265 131 T C 2.080 176.892 174.700 0.186 0.000 1.038 131 T CA 1.189 63.383 62.100 0.157 0.000 1.144 131 T CB -0.122 68.793 68.868 0.078 0.000 0.866 131 T HN 0.257 nan 8.240 nan 0.000 0.434 132 R N -0.338 120.234 120.500 0.120 0.000 2.075 132 R HA -0.053 4.253 4.340 -0.057 0.000 0.232 132 R C 2.308 178.693 176.300 0.142 0.000 1.126 132 R CA 1.295 57.441 56.100 0.076 0.000 0.963 132 R CB -0.471 29.806 30.300 -0.039 0.000 0.858 132 R HN 0.426 nan 8.270 nan 0.000 0.435 133 Y N 0.208 120.568 120.300 0.100 0.000 2.128 133 Y HA -0.349 4.168 4.550 -0.056 0.000 0.284 133 Y C 2.139 178.128 175.900 0.148 0.000 1.154 133 Y CA 1.746 59.939 58.100 0.154 0.000 1.149 133 Y CB -0.528 38.067 38.460 0.225 0.000 0.976 133 Y HN 0.117 nan 8.280 nan 0.000 0.505 134 Y N 0.125 120.490 120.300 0.107 0.000 2.145 134 Y HA -0.242 4.277 4.550 -0.052 0.000 0.286 134 Y C 2.095 177.936 175.900 -0.098 0.000 1.145 134 Y CA 2.096 60.185 58.100 -0.017 0.000 1.148 134 Y CB -0.600 37.911 38.460 0.085 0.000 0.981 134 Y HN 0.143 nan 8.280 nan 0.000 0.507 135 L N -0.341 120.879 121.223 -0.006 0.000 2.131 135 L HA -0.150 4.156 4.340 -0.057 0.000 0.210 135 L C 2.690 179.412 176.870 -0.246 0.000 1.092 135 L CA 1.152 55.893 54.840 -0.165 0.000 0.759 135 L CB -1.187 40.838 42.059 -0.056 0.000 0.903 135 L HN 0.438 nan 8.230 nan 0.000 0.435 136 G N -0.313 108.377 108.800 -0.182 0.000 2.433 136 G HA2 -0.211 3.715 3.960 -0.057 0.000 0.216 136 G HA3 -0.211 3.715 3.960 -0.057 0.000 0.216 136 G C 1.708 176.449 174.900 -0.264 0.000 1.186 136 G CA 0.183 45.175 45.100 -0.180 0.000 0.779 136 G HN 0.138 nan 8.290 nan 0.000 0.543 137 R N 0.034 120.299 120.500 -0.391 0.000 2.105 137 R HA -0.025 4.281 4.340 -0.057 0.000 0.239 137 R C 2.379 178.458 176.300 -0.369 0.000 1.135 137 R CA 0.952 56.810 56.100 -0.403 0.000 0.967 137 R CB -0.365 29.624 30.300 -0.520 0.000 0.861 137 R HN 0.356 nan 8.270 nan 0.000 0.442 138 Q N 0.367 119.880 119.800 -0.478 0.000 2.403 138 Q HA 0.088 4.394 4.340 -0.057 0.000 0.203 138 Q C -0.053 175.766 176.000 -0.300 0.000 0.932 138 Q CA -0.014 55.529 55.803 -0.434 0.000 0.945 138 Q CB 0.189 28.539 28.738 -0.646 0.000 1.045 138 Q HN 0.266 nan 8.270 nan 0.000 0.511 139 R N 0.205 120.546 120.500 -0.264 0.000 3.333 139 R HA -0.175 4.130 4.340 -0.057 0.000 0.256 139 R C -0.718 175.454 176.300 -0.213 0.000 1.010 139 R CA 0.241 56.223 56.100 -0.197 0.000 0.680 139 R CB -2.414 27.799 30.300 -0.145 0.000 1.102 139 R HN 0.159 nan 8.270 nan 0.000 0.440 140 L N 1.209 122.252 121.223 -0.300 0.000 2.295 140 L HA 0.235 4.541 4.340 -0.057 0.000 0.285 140 L C 0.990 177.620 176.870 -0.400 0.000 1.035 140 L CA -0.466 54.109 54.840 -0.441 0.000 0.806 140 L CB 1.241 42.871 42.059 -0.715 0.000 1.214 140 L HN 0.137 nan 8.230 nan 0.000 0.426 141 D N 0.915 121.136 120.400 -0.298 0.000 2.615 141 D HA 0.017 4.623 4.640 -0.057 0.000 0.236 141 D C -0.313 175.999 176.300 0.021 0.000 1.233 141 D CA -0.415 53.518 54.000 -0.111 0.000 0.829 141 D CB -0.118 40.660 40.800 -0.038 0.000 1.024 141 D HN 0.058 nan 8.370 nan 0.000 0.490 142 Y N 1.612 121.911 120.300 -0.003 0.000 2.511 142 Y HA 0.286 4.801 4.550 -0.059 0.000 0.332 142 Y C -1.624 174.256 175.900 -0.034 0.000 1.177 142 Y CA -2.984 55.111 58.100 -0.008 0.000 1.422 142 Y CB -0.399 38.065 38.460 0.006 0.000 1.271 142 Y HN 0.028 nan 8.280 nan 0.000 0.550 143 P HA 0.215 nan 4.420 nan 0.000 0.275 143 P C -0.795 176.463 177.300 -0.070 0.000 1.227 143 P CA -0.153 62.951 63.100 0.006 0.000 0.781 143 P CB 1.023 32.712 31.700 -0.019 0.000 0.906 144 L N 3.054 124.195 121.223 -0.137 0.000 2.307 144 L HA 0.445 4.751 4.340 -0.057 0.000 0.284 144 L C 0.470 177.040 176.870 -0.500 0.000 1.023 144 L CA -0.526 54.125 54.840 -0.315 0.000 0.810 144 L CB 1.353 43.236 42.059 -0.293 0.000 1.231 144 L HN 0.402 nan 8.230 nan 0.000 0.423 145 N N 2.123 120.411 118.700 -0.686 0.000 2.354 145 N HA 0.249 4.955 4.740 -0.057 0.000 0.287 145 N C -0.762 174.411 175.510 -0.561 0.000 1.016 145 N CA -0.357 52.300 53.050 -0.656 0.000 0.871 145 N CB 1.430 39.336 38.487 -0.968 0.000 1.299 145 N HN 0.374 nan 8.380 nan 0.000 0.482 146 Y N 1.423 121.667 120.300 -0.094 0.000 2.636 146 Y HA 0.340 4.854 4.550 -0.060 0.000 0.260 146 Y C 1.771 177.658 175.900 -0.022 0.000 1.177 146 Y CA -0.200 57.898 58.100 -0.004 0.000 1.209 146 Y CB 0.269 38.719 38.460 -0.016 0.000 1.166 146 Y HN 0.708 nan 8.280 nan 0.000 0.531 147 A N -0.139 122.673 122.820 -0.014 0.000 2.024 147 A HA -0.118 4.168 4.320 -0.057 0.000 0.220 147 A C 0.264 177.599 177.584 -0.415 0.000 1.164 147 A CA 1.193 53.075 52.037 -0.259 0.000 0.643 147 A CB -0.724 18.008 19.000 -0.446 0.000 0.806 147 A HN 0.270 nan 8.150 nan 0.000 0.451 148 F N -0.343 119.740 119.950 0.221 0.000 2.307 148 F HA 0.352 4.845 4.527 -0.058 0.000 0.369 148 F C 0.738 176.649 175.800 0.184 0.000 1.076 148 F CA -1.038 57.052 58.000 0.150 0.000 1.149 148 F CB 0.475 39.535 39.000 0.100 0.000 1.410 148 F HN 0.015 nan 8.300 nan 0.000 0.481 149 N N 0.883 119.745 118.700 0.270 0.000 2.398 149 N HA -0.025 4.681 4.740 -0.057 0.000 0.188 149 N C 0.283 175.948 175.510 0.260 0.000 1.122 149 N CA 0.251 53.461 53.050 0.266 0.000 0.866 149 N CB 0.341 38.929 38.487 0.169 0.000 0.970 149 N HN 0.596 nan 8.380 nan 0.000 0.462 150 T N -4.957 109.698 114.554 0.169 0.000 2.930 150 T HA 0.651 4.967 4.350 -0.057 0.000 0.290 150 T C 0.939 175.457 174.700 -0.303 0.000 1.052 150 T CA -0.460 61.635 62.100 -0.008 0.000 1.017 150 T CB 1.577 70.397 68.868 -0.080 0.000 1.137 150 T HN -0.085 nan 8.240 nan 0.000 0.511 151 A N 0.816 123.104 122.820 -0.887 0.000 2.066 151 A HA 0.315 4.601 4.320 -0.057 0.000 0.218 151 A C 2.211 179.243 177.584 -0.920 0.000 1.157 151 A CA 1.399 52.713 52.037 -1.205 0.000 0.670 151 A CB -1.327 16.641 19.000 -1.720 0.000 0.804 151 A HN 1.116 nan 8.150 nan 0.000 0.453 152 G N 0.004 108.285 108.800 -0.864 0.000 2.404 152 G HA2 -0.191 3.735 3.960 -0.057 0.000 0.215 152 G HA3 -0.191 3.735 3.960 -0.057 0.000 0.215 152 G C 1.359 176.093 174.900 -0.277 0.000 1.174 152 G CA 0.895 45.697 45.100 -0.497 0.000 0.780 152 G HN 0.641 nan 8.290 nan 0.000 0.537 153 E N 0.065 120.143 120.200 -0.204 0.000 2.118 153 E HA -0.077 4.239 4.350 -0.057 0.000 0.195 153 E C 2.449 178.831 176.600 -0.364 0.000 0.992 153 E CA 0.584 56.913 56.400 -0.119 0.000 0.804 153 E CB -0.129 29.673 29.700 0.169 0.000 0.741 153 E HN 0.469 nan 8.360 nan 0.000 0.458 154 I N 0.997 121.401 120.570 -0.276 0.000 2.202 154 I HA -0.220 3.916 4.170 -0.057 0.000 0.242 154 I C 2.331 178.241 176.117 -0.345 0.000 1.091 154 I CA 1.160 62.273 61.300 -0.311 0.000 1.368 154 I CB -0.390 37.568 38.000 -0.070 0.000 1.058 154 I HN 0.121 nan 8.210 nan 0.000 0.410 155 T N -0.043 114.361 114.554 -0.249 0.000 2.708 155 T HA -0.275 4.041 4.350 -0.057 0.000 0.266 155 T C 1.704 176.286 174.700 -0.197 0.000 1.037 155 T CA 1.640 63.644 62.100 -0.160 0.000 1.146 155 T CB -0.348 68.486 68.868 -0.057 0.000 0.865 155 T HN 0.269 nan 8.240 nan 0.000 0.435 156 Q N 1.566 121.226 119.800 -0.232 0.000 1.985 156 Q HA -0.063 4.242 4.340 -0.057 0.000 0.207 156 Q C 2.539 178.326 176.000 -0.354 0.000 0.996 156 Q CA 2.385 58.046 55.803 -0.236 0.000 0.851 156 Q CB -1.248 27.367 28.738 -0.205 0.000 0.921 156 Q HN 0.472 nan 8.270 nan 0.000 0.418 157 G N 0.623 109.024 108.800 -0.666 0.000 2.503 157 G HA2 -0.263 3.663 3.960 -0.057 0.000 0.221 157 G HA3 -0.263 3.663 3.960 -0.057 0.000 0.221 157 G C 1.507 176.108 174.900 -0.499 0.000 1.131 157 G CA 1.152 45.726 45.100 -0.877 0.000 0.756 157 G HN 0.451 nan 8.290 nan 0.000 0.572 158 I N 0.584 120.921 120.570 -0.389 0.000 2.315 158 I HA -0.150 3.986 4.170 -0.057 0.000 0.248 158 I C 3.328 179.346 176.117 -0.164 0.000 1.117 158 I CA 1.031 62.191 61.300 -0.233 0.000 1.404 158 I CB -0.346 37.557 38.000 -0.161 0.000 1.071 158 I HN 0.251 nan 8.210 nan 0.000 0.419 159 L N 0.325 121.452 121.223 -0.160 0.000 2.017 159 L HA -0.051 4.255 4.340 -0.057 0.000 0.208 159 L C 2.815 179.625 176.870 -0.100 0.000 1.073 159 L CA 2.325 57.100 54.840 -0.109 0.000 0.745 159 L CB -1.987 40.014 42.059 -0.096 0.000 0.894 159 L HN 0.369 nan 8.230 nan 0.000 0.432 160 A N -1.149 121.595 122.820 -0.128 0.000 2.019 160 A HA 0.264 4.550 4.320 -0.057 0.000 0.219 160 A C 2.427 179.966 177.584 -0.074 0.000 1.164 160 A CA 1.905 53.887 52.037 -0.093 0.000 0.644 160 A CB -0.962 17.978 19.000 -0.101 0.000 0.805 160 A HN 2.357 nan 8.150 nan 0.000 0.449 161 G N -3.456 105.286 108.800 -0.097 0.000 2.131 161 G HA2 -0.021 3.905 3.960 -0.057 0.000 0.223 161 G HA3 -0.021 3.905 3.960 -0.057 0.000 0.223 161 G C 0.847 175.711 174.900 -0.060 0.000 0.990 161 G CA 1.220 46.278 45.100 -0.069 0.000 0.671 161 G HN 1.250 nan 8.290 nan 0.000 0.521 162 K N -0.790 119.557 120.400 -0.088 0.000 2.314 162 K HA 0.709 4.995 4.320 -0.057 0.000 0.198 162 K C 0.996 177.505 176.600 -0.151 0.000 1.045 162 K CA 1.418 57.674 56.287 -0.053 0.000 0.988 162 K CB 0.437 32.955 32.500 0.030 0.000 0.783 162 K HN 1.046 nan 8.250 nan 0.000 0.484 163 V N 2.090 121.838 119.914 -0.277 0.000 2.357 163 V HA 0.248 4.333 4.120 -0.057 0.000 0.284 163 V C -0.252 175.771 176.094 -0.117 0.000 1.018 163 V CA -0.706 61.367 62.300 -0.378 0.000 0.841 163 V CB 1.036 32.529 31.823 -0.550 0.000 0.991 163 V HN 0.505 nan 8.190 nan 0.000 0.437 164 N N 3.138 121.842 118.700 0.006 0.000 2.254 164 N HA 0.225 4.931 4.740 -0.057 0.000 0.190 164 N C 0.409 175.933 175.510 0.024 0.000 1.107 164 N CA -0.115 52.943 53.050 0.013 0.000 0.869 164 N CB 0.580 39.080 38.487 0.022 0.000 0.983 164 N HN 0.612 nan 8.380 nan 0.000 0.487 165 R N 0.627 121.172 120.500 0.076 0.000 2.560 165 R HA 0.655 4.961 4.340 -0.057 0.000 0.267 165 R C -2.195 174.199 176.300 0.158 0.000 1.150 165 R CA -0.445 55.695 56.100 0.067 0.000 0.997 165 R CB 1.098 31.386 30.300 -0.019 0.000 1.250 165 R HN 0.010 nan 8.270 nan 0.000 0.433 166 A N 2.673 125.576 122.820 0.139 0.000 2.601 166 A HA 0.579 4.865 4.320 -0.057 0.000 0.291 166 A C -1.327 176.368 177.584 0.184 0.000 1.075 166 A CA -0.496 51.656 52.037 0.192 0.000 0.671 166 A CB 1.553 20.657 19.000 0.174 0.000 1.277 166 A HN 0.675 nan 8.150 nan 0.000 0.417 167 V N -0.740 119.313 119.914 0.231 0.000 2.483 167 V HA 0.895 4.981 4.120 -0.057 0.000 0.295 167 V C -0.497 175.837 176.094 0.400 0.000 1.035 167 V CA -0.588 61.863 62.300 0.252 0.000 0.896 167 V CB 0.841 32.771 31.823 0.178 0.000 0.986 167 V HN 0.791 nan 8.190 nan 0.000 0.447 168 L N 3.715 125.157 121.223 0.364 0.000 2.409 168 L HA 0.873 5.178 4.340 -0.057 0.000 0.262 168 L C 0.480 177.592 176.870 0.404 0.000 0.992 168 L CA -0.428 54.634 54.840 0.371 0.000 0.817 168 L CB 2.463 44.654 42.059 0.219 0.000 1.350 168 L HN 0.949 nan 8.230 nan 0.000 0.411 169 G N 0.430 109.488 108.800 0.431 0.000 2.509 169 G HA2 0.510 4.436 3.960 -0.057 0.000 0.328 169 G HA3 0.510 4.436 3.960 -0.057 0.000 0.328 169 G C -0.792 174.285 174.900 0.296 0.000 1.194 169 G CA -0.408 44.923 45.100 0.386 0.000 0.967 169 G HN 0.440 nan 8.290 nan 0.000 0.488 170 E N 0.549 120.866 120.200 0.194 0.000 2.383 170 E HA 0.107 4.423 4.350 -0.057 0.000 0.264 170 E C -1.376 175.201 176.600 -0.039 0.000 1.050 170 E CA -1.354 55.070 56.400 0.039 0.000 0.896 170 E CB 1.868 31.566 29.700 -0.004 0.000 0.982 170 E HN 0.246 nan 8.360 nan 0.000 0.424 171 P HA 0.019 nan 4.420 nan 0.000 0.245 171 P C 0.858 177.989 177.300 -0.283 0.000 1.206 171 P CA 0.466 63.376 63.100 -0.316 0.000 0.781 171 P CB 0.094 31.602 31.700 -0.320 0.000 0.994 172 F N 0.111 120.066 119.950 0.008 0.000 2.234 172 F HA -0.078 4.413 4.527 -0.060 0.000 0.299 172 F C 2.297 178.077 175.800 -0.032 0.000 1.087 172 F CA 0.688 58.670 58.000 -0.029 0.000 1.340 172 F CB -1.462 37.491 39.000 -0.079 0.000 1.031 172 F HN -0.129 nan 8.300 nan 0.000 0.500 173 L N -0.225 121.082 121.223 0.139 0.000 2.017 173 L HA -0.194 4.112 4.340 -0.057 0.000 0.208 173 L C 2.331 179.196 176.870 -0.009 0.000 1.073 173 L CA 1.858 56.737 54.840 0.065 0.000 0.745 173 L CB -1.070 41.022 42.059 0.055 0.000 0.894 173 L HN -0.018 nan 8.230 nan 0.000 0.432 174 S N -0.335 115.335 115.700 -0.050 0.000 2.383 174 S HA -0.095 4.341 4.470 -0.057 0.000 0.227 174 S C 1.972 176.545 174.600 -0.045 0.000 1.026 174 S CA 1.681 59.837 58.200 -0.073 0.000 0.981 174 S CB -0.459 62.674 63.200 -0.112 0.000 0.818 174 S HN 0.481 nan 8.310 nan 0.000 0.472 175 I N 1.595 122.150 120.570 -0.025 0.000 2.252 175 I HA -0.186 3.950 4.170 -0.057 0.000 0.245 175 I C 2.681 178.801 176.117 0.005 0.000 1.102 175 I CA 1.055 62.354 61.300 -0.002 0.000 1.385 175 I CB -0.453 37.567 38.000 0.032 0.000 1.064 175 I HN 0.267 nan 8.210 nan 0.000 0.414 176 A N 0.911 123.742 122.820 0.017 0.000 1.855 176 A HA -0.151 4.135 4.320 -0.057 0.000 0.215 176 A C 2.262 179.837 177.584 -0.015 0.000 1.191 176 A CA 1.338 53.374 52.037 -0.002 0.000 0.613 176 A CB -0.970 18.034 19.000 0.007 0.000 0.829 176 A HN 0.358 nan 8.150 nan 0.000 0.442 177 L N -0.905 120.308 121.223 -0.018 0.000 2.187 177 L HA -0.188 4.118 4.340 -0.057 0.000 0.213 177 L C 2.797 179.650 176.870 -0.029 0.000 1.100 177 L CA 1.467 56.291 54.840 -0.027 0.000 0.765 177 L CB -0.398 41.637 42.059 -0.041 0.000 0.904 177 L HN 0.463 nan 8.230 nan 0.000 0.437 178 R N 0.117 120.600 120.500 -0.028 0.000 2.052 178 R HA -0.134 4.172 4.340 -0.057 0.000 0.226 178 R C 2.523 178.810 176.300 -0.022 0.000 1.145 178 R CA 1.359 57.443 56.100 -0.027 0.000 0.952 178 R CB -0.014 30.271 30.300 -0.026 0.000 0.847 178 R HN 0.045 nan 8.270 nan 0.000 0.431 179 K N 0.116 120.503 120.400 -0.021 0.000 2.211 179 K HA -0.111 4.175 4.320 -0.057 0.000 0.204 179 K C 0.490 177.075 176.600 -0.024 0.000 1.047 179 K CA 1.352 57.627 56.287 -0.021 0.000 0.935 179 K CB -0.467 32.020 32.500 -0.023 0.000 0.728 179 K HN 0.383 nan 8.250 nan 0.000 0.452 180 D N -1.026 119.359 120.400 -0.025 0.000 2.473 180 D HA 0.187 4.793 4.640 -0.057 0.000 0.253 180 D C 0.632 176.920 176.300 -0.021 0.000 1.233 180 D CA 0.023 54.008 54.000 -0.025 0.000 0.908 180 D CB 1.521 42.303 40.800 -0.030 0.000 1.170 180 D HN 0.113 nan 8.370 nan 0.000 0.558 181 S N 1.435 117.124 115.700 -0.018 0.000 2.447 181 S HA -0.175 4.261 4.470 -0.057 0.000 0.233 181 S C 1.859 176.450 174.600 -0.014 0.000 1.006 181 S CA 1.109 59.299 58.200 -0.016 0.000 0.957 181 S CB -0.186 63.005 63.200 -0.014 0.000 0.773 181 S HN 0.402 nan 8.310 nan 0.000 0.507 182 S N 1.035 116.727 115.700 -0.014 0.000 2.428 182 S HA 0.101 4.537 4.470 -0.057 0.000 0.230 182 S C 0.611 175.205 174.600 -0.009 0.000 1.014 182 S CA -0.179 58.014 58.200 -0.011 0.000 0.957 182 S CB -0.765 62.428 63.200 -0.012 0.000 0.784 182 S HN 0.402 nan 8.310 nan 0.000 0.499 183 L N 3.291 124.507 121.223 -0.013 0.000 2.410 183 L HA 0.393 4.699 4.340 -0.057 0.000 0.273 183 L C 0.193 177.060 176.870 -0.005 0.000 1.152 183 L CA 0.217 55.052 54.840 -0.009 0.000 0.855 183 L CB 0.484 42.535 42.059 -0.014 0.000 1.129 183 L HN 0.482 nan 8.230 nan 0.000 0.463 184 R N 5.266 125.769 120.500 0.005 0.000 2.725 184 R HA 0.536 4.842 4.340 -0.057 0.000 0.277 184 R C -1.315 175.001 176.300 0.027 0.000 0.987 184 R CA -0.867 55.239 56.100 0.009 0.000 0.901 184 R CB 1.010 31.317 30.300 0.012 0.000 1.207 184 R HN 0.597 nan 8.270 nan 0.000 0.463 185 I N 3.233 123.819 120.570 0.026 0.000 2.496 185 I HA 0.065 4.201 4.170 -0.057 0.000 0.285 185 I C 1.156 177.324 176.117 0.084 0.000 1.080 185 I CA -0.011 61.327 61.300 0.063 0.000 1.404 185 I CB 1.704 39.729 38.000 0.042 0.000 1.403 185 I HN 0.902 nan 8.210 nan 0.000 0.539 186 T N 1.537 116.158 114.554 0.112 0.000 2.975 186 T HA 0.558 4.874 4.350 -0.057 0.000 0.257 186 T C 0.233 175.025 174.700 0.153 0.000 1.003 186 T CA -0.106 62.067 62.100 0.120 0.000 0.932 186 T CB 0.578 69.517 68.868 0.118 0.000 1.087 186 T HN 0.673 nan 8.240 nan 0.000 0.512 187 A N 0.957 123.869 122.820 0.153 0.000 2.577 187 A HA 0.578 4.864 4.320 -0.057 0.000 0.297 187 A C -2.102 175.534 177.584 0.085 0.000 1.060 187 A CA -0.751 51.362 52.037 0.127 0.000 0.697 187 A CB 1.395 20.430 19.000 0.059 0.000 1.281 187 A HN 0.131 nan 8.150 nan 0.000 0.402 188 D N 2.143 122.572 120.400 0.047 0.000 2.274 188 D HA 0.331 4.937 4.640 -0.057 0.000 0.239 188 D C 0.857 177.004 176.300 -0.256 0.000 1.104 188 D CA -0.501 53.379 54.000 -0.200 0.000 0.840 188 D CB 0.981 41.763 40.800 -0.030 0.000 1.100 188 D HN 0.332 nan 8.370 nan 0.000 0.477 189 L N 3.661 124.630 121.223 -0.423 0.000 2.353 189 L HA -0.125 4.181 4.340 -0.057 0.000 0.220 189 L C 1.629 178.485 176.870 -0.025 0.000 1.133 189 L CA 0.752 55.338 54.840 -0.424 0.000 0.798 189 L CB -0.696 41.191 42.059 -0.287 0.000 0.922 189 L HN 0.488 nan 8.230 nan 0.000 0.445 190 N N -0.381 118.294 118.700 -0.041 0.000 2.381 190 N HA -0.183 4.523 4.740 -0.057 0.000 0.182 190 N C 0.894 176.485 175.510 0.135 0.000 1.025 190 N CA 0.406 53.483 53.050 0.045 0.000 0.888 190 N CB -0.129 38.361 38.487 0.006 0.000 0.965 190 N HN 0.269 nan 8.380 nan 0.000 0.438 191 H N 0.267 119.380 119.070 0.071 0.000 2.969 191 H HA 0.239 4.759 4.556 -0.059 0.000 0.269 191 H C 0.547 175.977 175.328 0.170 0.000 1.223 191 H CA 0.168 56.276 56.048 0.100 0.000 1.400 191 H CB -0.094 29.722 29.762 0.089 0.000 1.500 191 H HN 0.123 nan 8.280 nan 0.000 0.486 192 L N 2.841 124.000 121.223 -0.107 0.000 2.685 192 L HA 0.195 4.501 4.340 -0.057 0.000 0.235 192 L C 0.842 177.562 176.870 -0.251 0.000 1.070 192 L CA 0.539 55.255 54.840 -0.206 0.000 0.888 192 L CB 0.391 42.394 42.059 -0.095 0.000 1.203 192 L HN 0.609 nan 8.230 nan 0.000 0.499 193 T N -5.432 109.038 114.554 -0.139 0.000 2.858 193 T HA 0.295 4.611 4.350 -0.057 0.000 0.285 193 T C -0.045 174.696 174.700 0.069 0.000 1.052 193 T CA -0.533 61.536 62.100 -0.051 0.000 1.009 193 T CB 1.655 70.514 68.868 -0.015 0.000 1.241 193 T HN -0.138 nan 8.240 nan 0.000 0.542 194 D N 0.049 120.488 120.400 0.065 0.000 2.347 194 D HA 0.141 4.747 4.640 -0.057 0.000 0.213 194 D C 0.228 176.564 176.300 0.061 0.000 0.985 194 D CA 0.462 54.517 54.000 0.092 0.000 0.879 194 D CB 0.010 40.840 40.800 0.050 0.000 0.919 194 D HN 0.471 nan 8.370 nan 0.000 0.526 195 N N 1.016 119.741 118.700 0.041 0.000 2.790 195 N HA 0.066 4.772 4.740 -0.057 0.000 0.256 195 N C -1.649 173.870 175.510 0.015 0.000 1.409 195 N CA -0.392 52.668 53.050 0.017 0.000 0.799 195 N CB 0.378 38.864 38.487 -0.001 0.000 1.170 195 N HN -0.206 nan 8.380 nan 0.000 0.507 196 D N 0.759 121.180 120.400 0.035 0.000 2.389 196 D HA 0.050 4.656 4.640 -0.057 0.000 0.247 196 D C 0.689 176.974 176.300 -0.024 0.000 1.128 196 D CA 0.354 54.368 54.000 0.024 0.000 0.884 196 D CB 0.961 41.803 40.800 0.068 0.000 1.194 196 D HN 0.497 nan 8.370 nan 0.000 0.441 197 T N -0.580 113.948 114.554 -0.044 0.000 2.802 197 T HA -0.001 4.315 4.350 -0.057 0.000 0.305 197 T C 1.435 176.080 174.700 -0.093 0.000 1.053 197 T CA -0.794 61.260 62.100 -0.077 0.000 1.058 197 T CB 0.664 69.488 68.868 -0.073 0.000 0.988 197 T HN 0.178 nan 8.240 nan 0.000 0.539 198 L N 1.298 122.425 121.223 -0.160 0.000 2.189 198 L HA 0.212 4.517 4.340 -0.057 0.000 0.214 198 L C 1.241 178.105 176.870 -0.011 0.000 1.097 198 L CA 2.395 57.121 54.840 -0.190 0.000 0.764 198 L CB -1.400 40.354 42.059 -0.508 0.000 0.900 198 L HN 1.404 nan 8.230 nan 0.000 0.436 199 G N -3.505 105.299 108.800 0.007 0.000 2.362 199 G HA2 -0.130 3.796 3.960 -0.057 0.000 0.517 199 G HA3 -0.130 3.796 3.960 -0.057 0.000 0.517 199 G C -0.695 174.323 174.900 0.197 0.000 1.256 199 G CA -0.515 44.600 45.100 0.026 0.000 1.027 199 G HN -0.028 nan 8.290 nan 0.000 0.491 200 F N 1.315 121.392 119.950 0.211 0.000 2.459 200 F HA 0.536 5.018 4.527 -0.076 0.000 0.346 200 F C 1.311 177.081 175.800 -0.049 0.000 1.128 200 F CA 0.401 58.461 58.000 0.099 0.000 1.268 200 F CB 1.289 40.271 39.000 -0.031 0.000 1.161 200 F HN 0.868 nan 8.300 nan 0.000 0.583 201 A N 3.648 126.523 122.820 0.091 0.000 2.478 201 A HA 0.320 4.606 4.320 -0.057 0.000 0.327 201 A C 0.560 177.820 177.584 -0.539 0.000 1.431 201 A CA -0.419 51.420 52.037 -0.330 0.000 1.014 201 A CB -0.079 18.878 19.000 -0.070 0.000 1.143 201 A HN 0.909 nan 8.150 nan 0.000 0.532 202 Q N 0.920 120.310 119.800 -0.682 0.000 2.396 202 Q HA 0.064 4.370 4.340 -0.057 0.000 0.209 202 Q C -0.275 175.544 176.000 -0.303 0.000 0.906 202 Q CA 0.686 56.043 55.803 -0.744 0.000 0.927 202 Q CB 0.595 28.950 28.738 -0.638 0.000 1.069 202 Q HN 0.652 nan 8.270 nan 0.000 0.523 203 T N 0.944 115.333 114.554 -0.276 0.000 2.812 203 T HA 0.584 4.900 4.350 -0.057 0.000 0.282 203 T C -0.945 173.709 174.700 -0.077 0.000 0.990 203 T CA -0.517 61.508 62.100 -0.125 0.000 0.960 203 T CB 1.621 70.418 68.868 -0.118 0.000 0.948 203 T HN 0.114 nan 8.240 nan 0.000 0.438 204 A N 3.003 125.842 122.820 0.032 0.000 2.290 204 A HA 0.703 4.989 4.320 -0.057 0.000 0.310 204 A C -0.154 177.516 177.584 0.144 0.000 1.202 204 A CA -0.578 51.509 52.037 0.084 0.000 0.837 204 A CB 0.580 19.666 19.000 0.144 0.000 1.139 204 A HN 0.682 nan 8.150 nan 0.000 0.509 205 V N 4.119 124.163 119.914 0.217 0.000 2.364 205 V HA 0.442 4.527 4.120 -0.057 0.000 0.272 205 V C 0.228 176.492 176.094 0.284 0.000 1.036 205 V CA -0.203 62.294 62.300 0.327 0.000 0.880 205 V CB 0.879 33.044 31.823 0.569 0.000 0.991 205 V HN 0.890 nan 8.190 nan 0.000 0.460 206 V N 4.220 124.258 119.914 0.208 0.000 2.815 206 V HA 0.883 4.969 4.120 -0.057 0.000 0.314 206 V C -0.957 175.239 176.094 0.171 0.000 1.064 206 V CA -0.772 61.618 62.300 0.150 0.000 0.952 206 V CB 1.800 33.680 31.823 0.094 0.000 1.020 206 V HN 0.830 nan 8.190 nan 0.000 0.439 207 Y N 0.092 120.409 120.300 0.028 0.000 2.615 207 Y HA 0.904 5.416 4.550 -0.062 0.000 0.341 207 Y C -0.047 175.863 175.900 0.017 0.000 1.089 207 Y CA -0.386 57.703 58.100 -0.017 0.000 1.049 207 Y CB 1.190 39.614 38.460 -0.059 0.000 1.296 207 Y HN 0.980 nan 8.280 nan 0.000 0.470 208 T N -1.875 112.763 114.554 0.141 0.000 2.912 208 T HA 0.429 4.744 4.350 -0.057 0.000 0.280 208 T C -2.117 172.664 174.700 0.135 0.000 0.989 208 T CA -2.101 60.038 62.100 0.066 0.000 0.995 208 T CB 1.451 70.350 68.868 0.052 0.000 1.077 208 T HN 0.497 nan 8.240 nan 0.000 0.531 209 P HA -0.042 nan 4.420 nan 0.000 0.216 209 P C 1.017 178.351 177.300 0.057 0.000 1.150 209 P CA 1.176 64.321 63.100 0.074 0.000 0.843 209 P CB -0.496 31.224 31.700 0.033 0.000 0.787 213 K N 0.204 120.484 120.400 -0.201 0.000 2.360 213 K HA -0.094 4.191 4.320 -0.057 0.000 0.201 213 K C 0.679 177.230 176.600 -0.082 0.000 1.046 213 K CA 1.506 57.677 56.287 -0.194 0.000 0.945 213 K CB -0.202 32.113 32.500 -0.308 0.000 0.750 213 K HN 0.142 nan 8.250 nan 0.000 0.464 214 Y N 1.050 121.327 120.300 -0.038 0.000 2.458 214 Y HA 0.271 4.786 4.550 -0.059 0.000 0.256 214 Y C 2.160 178.053 175.900 -0.012 0.000 1.159 214 Y CA -1.203 56.881 58.100 -0.027 0.000 1.261 214 Y CB -0.187 38.252 38.460 -0.035 0.000 1.119 214 Y HN 0.052 nan 8.280 nan 0.000 0.524 215 R N 0.536 121.057 120.500 0.036 0.000 2.080 215 R HA -0.161 4.144 4.340 -0.057 0.000 0.236 215 R C 1.684 178.042 176.300 0.095 0.000 1.137 215 R CA 1.887 57.979 56.100 -0.013 0.000 0.943 215 R CB -0.235 29.958 30.300 -0.178 0.000 0.846 215 R HN 0.132 nan 8.270 nan 0.000 0.431 216 I N 1.014 121.620 120.570 0.059 0.000 2.179 216 I HA -0.212 3.924 4.170 -0.057 0.000 0.242 216 I C 2.580 178.717 176.117 0.034 0.000 1.088 216 I CA 1.568 62.892 61.300 0.041 0.000 1.357 216 I CB -1.590 36.431 38.000 0.036 0.000 1.051 216 I HN 0.330 nan 8.210 nan 0.000 0.409 217 A N 0.862 123.725 122.820 0.071 0.000 1.908 217 A HA -0.277 4.009 4.320 -0.057 0.000 0.218 217 A C 2.298 179.913 177.584 0.052 0.000 1.181 217 A CA 1.829 53.895 52.037 0.048 0.000 0.627 217 A CB -1.123 17.906 19.000 0.047 0.000 0.818 217 A HN 0.446 nan 8.150 nan 0.000 0.445 218 F N 0.994 120.928 119.950 -0.027 0.000 2.113 218 F HA -0.091 4.397 4.527 -0.064 0.000 0.297 218 F C 2.025 177.810 175.800 -0.026 0.000 1.103 218 F CA 2.010 60.007 58.000 -0.006 0.000 1.248 218 F CB -0.466 38.543 39.000 0.016 0.000 0.999 218 F HN 0.349 nan 8.300 nan 0.000 0.475 219 E N 0.107 119.988 120.200 -0.531 0.000 2.077 219 E HA -0.210 4.105 4.350 -0.057 0.000 0.193 219 E C 1.829 178.144 176.600 -0.475 0.000 0.989 219 E CA 1.362 57.302 56.400 -0.766 0.000 0.800 219 E CB -0.297 29.211 29.700 -0.320 0.000 0.746 219 E HN 0.459 nan 8.360 nan 0.000 0.452 220 D N 0.505 120.780 120.400 -0.209 0.000 2.117 220 D HA -0.127 4.479 4.640 -0.057 0.000 0.197 220 D C 1.871 178.116 176.300 -0.090 0.000 0.987 220 D CA 1.240 55.172 54.000 -0.113 0.000 0.829 220 D CB -0.202 40.571 40.800 -0.045 0.000 0.961 220 D HN 0.151 nan 8.370 nan 0.000 0.460 221 A N 0.579 123.367 122.820 -0.053 0.000 1.930 221 A HA -0.121 4.165 4.320 -0.057 0.000 0.217 221 A C 2.111 179.813 177.584 0.198 0.000 1.175 221 A CA 0.855 52.963 52.037 0.118 0.000 0.627 221 A CB -0.538 18.539 19.000 0.129 0.000 0.815 221 A HN 0.232 nan 8.150 nan 0.000 0.443 222 L N -0.181 120.971 121.223 -0.119 0.000 2.109 222 L HA -0.026 4.280 4.340 -0.057 0.000 0.207 222 L C 2.351 178.959 176.870 -0.436 0.000 1.086 222 L CA 1.626 56.167 54.840 -0.498 0.000 0.760 222 L CB -0.676 40.804 42.059 -0.966 0.000 0.910 222 L HN 0.330 nan 8.230 nan 0.000 0.437 223 R N -0.455 119.844 120.500 -0.335 0.000 2.091 223 R HA -0.172 4.134 4.340 -0.057 0.000 0.238 223 R C 2.239 178.494 176.300 -0.074 0.000 1.136 223 R CA 1.466 57.484 56.100 -0.136 0.000 0.959 223 R CB -0.713 29.554 30.300 -0.055 0.000 0.856 223 R HN 0.522 nan 8.270 nan 0.000 0.437 224 A N 0.206 123.001 122.820 -0.042 0.000 1.902 224 A HA -0.204 4.082 4.320 -0.057 0.000 0.217 224 A C 2.204 179.783 177.584 -0.007 0.000 1.181 224 A CA 1.929 53.974 52.037 0.012 0.000 0.623 224 A CB -0.661 18.374 19.000 0.059 0.000 0.818 224 A HN 0.322 nan 8.150 nan 0.000 0.443 225 S N -1.311 114.342 115.700 -0.079 0.000 2.368 225 S HA -0.181 4.254 4.470 -0.057 0.000 0.225 225 S C 1.989 176.460 174.600 -0.215 0.000 1.030 225 S CA 1.502 59.575 58.200 -0.211 0.000 0.999 225 S CB -0.760 62.051 63.200 -0.647 0.000 0.844 225 S HN 0.670 nan 8.310 nan 0.000 0.459 226 C N 1.389 120.554 119.300 -0.226 0.000 2.432 226 C HA -0.036 4.390 4.460 -0.057 0.000 0.277 226 C C 2.822 177.796 174.990 -0.027 0.000 1.249 226 C CA 0.666 59.608 59.018 -0.127 0.000 1.725 226 C CB -1.370 26.325 27.740 -0.075 0.000 2.028 226 C HN 0.657 nan 8.230 nan 0.000 0.477 227 Q N 0.417 120.217 119.800 0.001 0.000 2.167 227 Q HA -0.203 4.103 4.340 -0.057 0.000 0.202 227 Q C 2.180 178.209 176.000 0.048 0.000 0.970 227 Q CA 1.188 57.010 55.803 0.032 0.000 0.855 227 Q CB -0.205 28.558 28.738 0.042 0.000 0.911 227 Q HN 0.659 nan 8.270 nan 0.000 0.438 228 K N 0.795 121.235 120.400 0.067 0.000 2.057 228 K HA -0.120 4.166 4.320 -0.057 0.000 0.206 228 K C 2.021 178.703 176.600 0.137 0.000 1.050 228 K CA 1.107 57.490 56.287 0.159 0.000 0.935 228 K CB -0.125 32.443 32.500 0.112 0.000 0.715 228 K HN 0.150 nan 8.250 nan 0.000 0.439 229 A N 0.346 123.192 122.820 0.043 0.000 1.908 229 A HA -0.141 4.145 4.320 -0.057 0.000 0.218 229 A C 2.239 179.829 177.584 0.009 0.000 1.181 229 A CA 1.870 53.920 52.037 0.022 0.000 0.627 229 A CB -0.748 18.242 19.000 -0.018 0.000 0.818 229 A HN 0.167 nan 8.150 nan 0.000 0.445 230 V N -0.294 119.618 119.914 -0.003 0.000 2.358 230 V HA -0.226 3.859 4.120 -0.057 0.000 0.246 230 V C 2.619 178.660 176.094 -0.088 0.000 1.047 230 V CA 2.236 64.516 62.300 -0.033 0.000 1.035 230 V CB -0.750 31.062 31.823 -0.019 0.000 0.658 230 V HN 0.526 nan 8.190 nan 0.000 0.452 231 R N -1.531 118.895 120.500 -0.123 0.000 2.161 231 R HA 0.020 4.326 4.340 -0.057 0.000 0.213 231 R C 0.251 176.192 176.300 -0.597 0.000 1.055 231 R CA 0.791 56.681 56.100 -0.351 0.000 0.996 231 R CB 0.086 30.151 30.300 -0.391 0.000 0.901 231 R HN 0.499 nan 8.270 nan 0.000 0.456 232 Y N 0.180 120.465 120.300 -0.025 0.000 2.495 232 Y HA 0.253 4.767 4.550 -0.060 0.000 0.362 232 Y C -1.814 174.060 175.900 -0.044 0.000 0.956 232 Y CA -2.487 55.596 58.100 -0.029 0.000 1.127 232 Y CB 1.061 39.513 38.460 -0.014 0.000 1.173 232 Y HN -0.019 nan 8.280 nan 0.000 0.639 233 P HA -0.163 nan 4.420 nan 0.000 0.217 233 P C 0.962 178.231 177.300 -0.053 0.000 1.150 233 P CA 1.549 64.635 63.100 -0.024 0.000 0.832 233 P CB 0.581 32.245 31.700 -0.060 0.000 0.787 234 K N 0.098 120.454 120.400 -0.073 0.000 2.026 234 K HA -0.156 4.130 4.320 -0.057 0.000 0.208 234 K C 2.170 178.635 176.600 -0.224 0.000 1.048 234 K CA 1.572 57.741 56.287 -0.197 0.000 0.929 234 K CB -0.338 32.050 32.500 -0.187 0.000 0.713 234 K HN 0.093 nan 8.250 nan 0.000 0.439 235 E N 0.154 120.333 120.200 -0.036 0.000 2.110 235 E HA -0.116 4.199 4.350 -0.057 0.000 0.193 235 E C 2.002 178.643 176.600 0.068 0.000 0.988 235 E CA 1.464 57.889 56.400 0.042 0.000 0.804 235 E CB -0.313 29.423 29.700 0.061 0.000 0.745 235 E HN 0.207 nan 8.360 nan 0.000 0.458 236 T N 0.754 115.340 114.554 0.054 0.000 2.674 236 T HA -0.116 4.200 4.350 -0.057 0.000 0.265 236 T C 1.938 176.676 174.700 0.064 0.000 1.039 236 T CA 1.152 63.287 62.100 0.058 0.000 1.150 236 T CB -0.310 68.581 68.868 0.039 0.000 0.864 236 T HN 0.084 nan 8.240 nan 0.000 0.427 237 I N 0.363 120.937 120.570 0.008 0.000 2.163 237 I HA -0.234 3.902 4.170 -0.057 0.000 0.243 237 I C 2.592 178.797 176.117 0.146 0.000 1.085 237 I CA 1.339 62.650 61.300 0.017 0.000 1.347 237 I CB -0.415 37.543 38.000 -0.071 0.000 1.044 237 I HN 0.261 nan 8.210 nan 0.000 0.408 238 H N -0.242 118.861 119.070 0.055 0.000 2.352 238 H HA -0.156 4.366 4.556 -0.057 0.000 0.299 238 H C 2.571 177.957 175.328 0.098 0.000 1.097 238 H CA 1.655 57.740 56.048 0.060 0.000 1.311 238 H CB -0.517 29.272 29.762 0.046 0.000 1.377 238 H HN 0.231 nan 8.280 nan 0.000 0.504 239 S N -0.164 115.690 115.700 0.258 0.000 2.356 239 S HA -0.084 4.352 4.470 -0.057 0.000 0.223 239 S C 2.327 177.145 174.600 0.364 0.000 1.032 239 S CA 0.882 59.258 58.200 0.293 0.000 1.005 239 S CB -0.354 62.980 63.200 0.223 0.000 0.867 239 S HN 0.299 nan 8.310 nan 0.000 0.449 240 L N 0.974 122.355 121.223 0.263 0.000 2.042 240 L HA -0.135 4.171 4.340 -0.057 0.000 0.210 240 L C 2.688 179.721 176.870 0.271 0.000 1.076 240 L CA 1.721 56.732 54.840 0.285 0.000 0.749 240 L CB -0.550 41.708 42.059 0.332 0.000 0.893 240 L HN 0.416 nan 8.230 nan 0.000 0.432 241 E N -0.067 120.268 120.200 0.225 0.000 2.047 241 E HA -0.222 4.094 4.350 -0.057 0.000 0.191 241 E C 2.055 178.710 176.600 0.092 0.000 0.987 241 E CA 1.184 57.679 56.400 0.159 0.000 0.799 241 E CB -0.051 29.733 29.700 0.141 0.000 0.752 241 E HN 0.511 nan 8.360 nan 0.000 0.449 242 E N -0.112 120.127 120.200 0.066 0.000 2.268 242 E HA -0.144 4.172 4.350 -0.057 0.000 0.195 242 E C 1.106 177.582 176.600 -0.207 0.000 0.995 242 E CA 0.782 57.134 56.400 -0.079 0.000 0.836 242 E CB -0.007 29.617 29.700 -0.127 0.000 0.763 242 E HN 0.378 nan 8.360 nan 0.000 0.491 243 H N -1.083 118.016 119.070 0.048 0.000 2.517 243 H HA 0.234 4.757 4.556 -0.055 0.000 0.282 243 H C 0.941 176.282 175.328 0.021 0.000 1.023 243 H CA 0.391 56.461 56.048 0.037 0.000 1.169 243 H CB 0.771 30.562 29.762 0.050 0.000 1.454 243 H HN 0.217 nan 8.280 nan 0.000 0.556 244 G N 1.078 109.930 108.800 0.087 0.000 2.225 244 G HA2 -0.287 3.639 3.960 -0.057 0.000 0.267 244 G HA3 -0.287 3.639 3.960 -0.057 0.000 0.267 244 G C 0.831 175.736 174.900 0.010 0.000 1.024 244 G CA 0.703 45.829 45.100 0.044 0.000 0.784 244 G HN 0.327 nan 8.290 nan 0.000 0.507 245 I N -1.534 119.049 120.570 0.021 0.000 2.400 245 I HA 0.310 4.446 4.170 -0.057 0.000 0.248 245 I C 1.058 176.910 176.117 -0.442 0.000 1.109 245 I CA 0.653 61.847 61.300 -0.176 0.000 1.425 245 I CB -0.749 37.187 38.000 -0.107 0.000 1.094 245 I HN 0.162 nan 8.210 nan 0.000 0.425 246 F N 0.313 120.274 119.950 0.019 0.000 2.563 246 F HA 0.672 5.151 4.527 -0.080 0.000 0.316 246 F C 0.603 176.403 175.800 -0.000 0.000 1.076 246 F CA -1.294 56.701 58.000 -0.009 0.000 0.921 246 F CB 1.174 40.161 39.000 -0.021 0.000 1.209 246 F HN -0.175 nan 8.300 nan 0.000 0.462 247 A N 2.242 125.166 122.820 0.175 0.000 2.531 247 A HA 0.121 4.407 4.320 -0.057 0.000 0.236 247 A C 0.274 177.921 177.584 0.104 0.000 1.062 247 A CA -0.314 51.784 52.037 0.103 0.000 0.760 247 A CB 0.142 19.183 19.000 0.068 0.000 0.995 247 A HN 0.706 nan 8.150 nan 0.000 0.501 248 Q N 0.862 120.706 119.800 0.073 0.000 2.283 248 Q HA 0.215 4.521 4.340 -0.057 0.000 0.301 248 Q C 1.196 177.223 176.000 0.045 0.000 1.063 248 Q CA 1.717 57.557 55.803 0.063 0.000 0.952 248 Q CB 0.273 29.036 28.738 0.041 0.000 1.166 248 Q HN 1.869 nan 8.270 nan 0.000 0.381 249 G N 3.179 112.003 108.800 0.041 0.000 2.179 249 G HA2 -0.354 3.572 3.960 -0.057 0.000 0.260 249 G HA3 -0.354 3.572 3.960 -0.057 0.000 0.260 249 G C 0.689 175.581 174.900 -0.013 0.000 0.977 249 G CA 0.614 45.723 45.100 0.014 0.000 0.641 249 G HN 0.907 nan 8.290 nan 0.000 0.533 250 A N -0.609 122.204 122.820 -0.012 0.000 2.169 250 A HA 0.673 4.958 4.320 -0.057 0.000 0.212 250 A C 1.022 178.519 177.584 -0.145 0.000 1.153 250 A CA 0.983 52.990 52.037 -0.049 0.000 0.756 250 A CB 0.079 19.082 19.000 0.005 0.000 0.813 250 A HN 0.709 nan 8.150 nan 0.000 0.471 251 L N -0.047 121.075 121.223 -0.169 0.000 2.354 251 L HA 0.527 4.832 4.340 -0.057 0.000 0.269 251 L C 0.099 176.883 176.870 -0.143 0.000 1.005 251 L CA -0.609 54.096 54.840 -0.226 0.000 0.819 251 L CB 2.455 44.301 42.059 -0.355 0.000 1.311 251 L HN 0.250 nan 8.230 nan 0.000 0.423 252 T N -2.216 112.256 114.554 -0.137 0.000 2.907 252 T HA 0.471 4.787 4.350 -0.057 0.000 0.290 252 T C -2.419 172.214 174.700 -0.112 0.000 1.066 252 T CA -1.967 60.068 62.100 -0.107 0.000 1.012 252 T CB 2.121 70.936 68.868 -0.089 0.000 1.184 252 T HN 0.199 nan 8.240 nan 0.000 0.522 253 P HA -0.027 nan 4.420 nan 0.000 0.218 253 P C 1.274 178.521 177.300 -0.088 0.000 1.148 253 P CA 1.112 64.157 63.100 -0.091 0.000 0.822 253 P CB 0.066 31.717 31.700 -0.081 0.000 0.784 254 K N -0.691 119.654 120.400 -0.091 0.000 2.148 254 K HA -0.043 4.243 4.320 -0.057 0.000 0.204 254 K C 2.119 178.650 176.600 -0.116 0.000 1.050 254 K CA 1.346 57.575 56.287 -0.096 0.000 0.942 254 K CB -0.409 32.032 32.500 -0.097 0.000 0.724 254 K HN 0.132 nan 8.250 nan 0.000 0.446 255 S N 1.657 117.281 115.700 -0.127 0.000 2.359 255 S HA -0.134 4.302 4.470 -0.057 0.000 0.224 255 S C 1.989 176.521 174.600 -0.114 0.000 1.035 255 S CA 1.124 59.238 58.200 -0.143 0.000 1.018 255 S CB -0.266 62.827 63.200 -0.178 0.000 0.876 255 S HN 0.222 nan 8.310 nan 0.000 0.448 256 I N 1.644 122.151 120.570 -0.105 0.000 2.226 256 I HA -0.221 3.915 4.170 -0.057 0.000 0.245 256 I C 2.594 178.690 176.117 -0.035 0.000 1.100 256 I CA 1.370 62.627 61.300 -0.071 0.000 1.374 256 I CB -0.487 37.470 38.000 -0.070 0.000 1.057 256 I HN 0.365 nan 8.210 nan 0.000 0.413 257 E N 0.633 120.806 120.200 -0.045 0.000 2.058 257 E HA -0.231 4.084 4.350 -0.057 0.000 0.194 257 E C 2.306 178.912 176.600 0.011 0.000 0.997 257 E CA 1.110 57.496 56.400 -0.023 0.000 0.801 257 E CB -0.123 29.551 29.700 -0.043 0.000 0.746 257 E HN 0.427 nan 8.360 nan 0.000 0.450 258 R N -0.039 120.448 120.500 -0.022 0.000 2.189 258 R HA -0.057 4.249 4.340 -0.057 0.000 0.223 258 R C 2.231 178.632 176.300 0.169 0.000 1.092 258 R CA 0.787 56.905 56.100 0.030 0.000 0.989 258 R CB -0.229 29.916 30.300 -0.259 0.000 0.876 258 R HN 0.255 nan 8.270 nan 0.000 0.457 259 C N 0.603 119.959 119.300 0.094 0.000 2.448 259 C HA 0.048 4.473 4.460 -0.057 0.000 0.280 259 C C 0.422 175.508 174.990 0.160 0.000 1.398 259 C CA -0.033 59.057 59.018 0.121 0.000 1.774 259 C CB -0.701 27.072 27.740 0.056 0.000 1.888 259 C HN 0.500 nan 8.230 nan 0.000 0.519 260 K N 0.442 120.935 120.400 0.156 0.000 3.974 260 K HA -0.165 4.121 4.320 -0.057 0.000 0.280 260 K C -0.645 176.127 176.600 0.286 0.000 0.949 260 K CA 0.161 56.570 56.287 0.204 0.000 0.817 260 K CB -1.284 31.372 32.500 0.260 0.000 1.535 260 K HN 0.406 nan 8.250 nan 0.000 0.444 261 I N 2.246 122.931 120.570 0.192 0.000 2.379 261 I HA 0.172 4.308 4.170 -0.057 0.000 0.290 261 I C -0.011 176.281 176.117 0.293 0.000 1.063 261 I CA 0.182 61.594 61.300 0.187 0.000 1.351 261 I CB -0.210 37.834 38.000 0.074 0.000 1.410 261 I HN 0.342 nan 8.210 nan 0.000 0.505 262 Y N 8.265 128.684 120.300 0.198 0.000 2.294 262 Y HA 0.218 4.726 4.550 -0.071 0.000 0.316 262 Y C -1.821 174.261 175.900 0.303 0.000 1.265 262 Y CA -1.309 56.903 58.100 0.185 0.000 1.149 262 Y CB 0.532 39.056 38.460 0.107 0.000 1.293 262 Y HN 0.469 nan 8.280 nan 0.000 0.416 263 Y N 7.536 127.602 120.300 -0.389 0.000 2.327 263 Y HA 0.686 5.193 4.550 -0.072 0.000 0.336 263 Y C -1.726 173.805 175.900 -0.614 0.000 1.035 263 Y CA -0.720 57.164 58.100 -0.359 0.000 1.165 263 Y CB 1.034 39.321 38.460 -0.287 0.000 1.181 263 Y HN 0.685 nan 8.280 nan 0.000 0.494 264 L N 5.445 126.009 121.223 -1.097 0.000 2.381 264 L HA 0.473 4.778 4.340 -0.057 0.000 0.274 264 L C -0.301 176.095 176.870 -0.791 0.000 0.988 264 L CA -0.250 54.126 54.840 -0.774 0.000 0.824 264 L CB 1.942 43.776 42.059 -0.374 0.000 1.263 264 L HN 0.663 nan 8.230 nan 0.000 0.410 265 S N 2.419 117.835 115.700 -0.473 0.000 2.573 265 S HA 0.390 4.826 4.470 -0.057 0.000 0.277 265 S C 1.471 176.007 174.600 -0.108 0.000 1.346 265 S CA 0.313 58.391 58.200 -0.204 0.000 1.034 265 S CB 1.119 64.323 63.200 0.006 0.000 0.879 265 S HN 0.881 nan 8.310 nan 0.000 0.528 266 A N 3.709 126.505 122.820 -0.039 0.000 1.940 266 A HA -0.101 4.185 4.320 -0.057 0.000 0.219 266 A C 1.961 179.536 177.584 -0.014 0.000 1.176 266 A CA 1.581 53.596 52.037 -0.037 0.000 0.631 266 A CB -0.677 18.281 19.000 -0.069 0.000 0.814 266 A HN 0.812 nan 8.150 nan 0.000 0.446 267 I N 0.237 120.806 120.570 -0.003 0.000 2.315 267 I HA -0.169 3.967 4.170 -0.057 0.000 0.248 267 I C 1.989 178.112 176.117 0.010 0.000 1.117 267 I CA 1.740 63.045 61.300 0.009 0.000 1.404 267 I CB -0.450 37.560 38.000 0.017 0.000 1.071 267 I HN 0.448 nan 8.210 nan 0.000 0.419 268 E N 0.252 120.450 120.200 -0.004 0.000 2.204 268 E HA -0.057 4.259 4.350 -0.057 0.000 0.194 268 E C 1.713 178.315 176.600 0.002 0.000 0.989 268 E CA 0.915 57.309 56.400 -0.010 0.000 0.824 268 E CB -0.192 29.488 29.700 -0.033 0.000 0.756 268 E HN 0.578 nan 8.360 nan 0.000 0.477 269 A N 0.843 123.681 122.820 0.031 0.000 2.379 269 A HA 0.063 4.348 4.320 -0.057 0.000 0.236 269 A C 1.651 179.308 177.584 0.123 0.000 1.272 269 A CA -0.165 51.941 52.037 0.115 0.000 0.886 269 A CB -0.059 19.081 19.000 0.234 0.000 0.962 269 A HN 0.001 nan 8.150 nan 0.000 0.504 270 K N 0.460 120.906 120.400 0.076 0.000 2.044 270 K HA -0.225 4.061 4.320 -0.057 0.000 0.210 270 K C 0.961 177.630 176.600 0.114 0.000 1.049 270 K CA 2.039 58.374 56.287 0.081 0.000 0.927 270 K CB -0.090 32.444 32.500 0.056 0.000 0.713 270 K HN 0.366 nan 8.250 nan 0.000 0.443 271 D N -0.051 120.413 120.400 0.107 0.000 2.144 271 D HA -0.093 4.512 4.640 -0.057 0.000 0.200 271 D C 1.735 178.147 176.300 0.187 0.000 0.978 271 D CA 1.215 55.288 54.000 0.123 0.000 0.833 271 D CB -0.160 40.693 40.800 0.089 0.000 0.961 271 D HN 0.364 nan 8.370 nan 0.000 0.470 272 A N 0.720 123.666 122.820 0.210 0.000 1.972 272 A HA -0.041 4.245 4.320 -0.057 0.000 0.219 272 A C 1.569 179.374 177.584 0.368 0.000 1.169 272 A CA 0.605 52.834 52.037 0.320 0.000 0.635 272 A CB -0.354 18.890 19.000 0.407 0.000 0.810 272 A HN 0.080 nan 8.150 nan 0.000 0.446 276 F N 2.060 122.039 119.950 0.047 0.000 2.128 276 F HA 0.322 4.846 4.527 -0.005 0.000 0.295 276 F C 2.238 177.873 175.800 -0.275 0.000 1.100 276 F CA 1.446 59.220 58.000 -0.376 0.000 1.260 276 F CB -0.244 38.632 39.000 -0.207 0.000 1.009 276 F HN 0.046 nan 8.300 nan 0.000 0.476 277 L N -0.017 121.080 121.223 -0.209 0.000 2.201 277 L HA -0.144 4.162 4.340 -0.057 0.000 0.212 277 L C 2.597 179.302 176.870 -0.275 0.000 1.105 277 L CA 0.978 55.641 54.840 -0.296 0.000 0.775 277 L CB -0.526 41.489 42.059 -0.074 0.000 0.913 277 L HN 0.089 nan 8.230 nan 0.000 0.440 278 R N -0.626 119.758 120.500 -0.192 0.000 2.090 278 R HA -0.132 4.174 4.340 -0.057 0.000 0.228 278 R C 2.169 178.328 176.300 -0.235 0.000 1.110 278 R CA 0.930 56.933 56.100 -0.162 0.000 0.973 278 R CB -0.247 30.005 30.300 -0.079 0.000 0.869 278 R HN 0.174 nan 8.270 nan 0.000 0.440 279 L N 1.089 122.117 121.223 -0.324 0.000 1.994 279 L HA -0.162 4.144 4.340 -0.057 0.000 0.208 279 L C 1.984 178.664 176.870 -0.316 0.000 1.071 279 L CA 1.702 56.334 54.840 -0.346 0.000 0.745 279 L CB -0.401 41.348 42.059 -0.517 0.000 0.892 279 L HN 0.068 nan 8.230 nan 0.000 0.431 280 I N -0.175 120.106 120.570 -0.481 0.000 2.226 280 I HA -0.247 3.889 4.170 -0.057 0.000 0.245 280 I C 2.542 178.526 176.117 -0.222 0.000 1.100 280 I CA 1.329 62.404 61.300 -0.374 0.000 1.374 280 I CB -1.385 36.274 38.000 -0.569 0.000 1.057 280 I HN 0.492 nan 8.210 nan 0.000 0.413 281 E N 1.039 121.095 120.200 -0.240 0.000 2.208 281 E HA -0.226 4.090 4.350 -0.057 0.000 0.193 281 E C 2.128 178.628 176.600 -0.166 0.000 0.988 281 E CA 0.843 57.139 56.400 -0.173 0.000 0.828 281 E CB 0.152 29.757 29.700 -0.158 0.000 0.763 281 E HN 0.732 nan 8.360 nan 0.000 0.478 282 Q N -1.047 118.611 119.800 -0.236 0.000 2.119 282 Q HA -0.168 4.137 4.340 -0.057 0.000 0.201 282 Q C 1.081 176.881 176.000 -0.332 0.000 0.972 282 Q CA 1.466 57.073 55.803 -0.326 0.000 0.847 282 Q CB -0.294 28.159 28.738 -0.476 0.000 0.903 282 Q HN 0.249 nan 8.270 nan 0.000 0.433 283 Y N -0.147 120.097 120.300 -0.093 0.000 2.481 283 Y HA 0.359 4.873 4.550 -0.060 0.000 0.258 283 Y C 0.350 176.200 175.900 -0.083 0.000 1.103 283 Y CA -0.000 58.053 58.100 -0.077 0.000 1.287 283 Y CB 1.032 39.447 38.460 -0.075 0.000 1.108 283 Y HN 0.190 nan 8.280 nan 0.000 0.529 284 E N 0.937 121.159 120.200 0.036 0.000 3.832 284 E HA 0.151 4.467 4.350 -0.057 0.000 0.250 284 E C -2.284 174.287 176.600 -0.049 0.000 1.215 284 E CA -1.297 55.097 56.400 -0.010 0.000 1.179 284 E CB 0.761 30.447 29.700 -0.023 0.000 1.270 284 E HN 0.008 nan 8.360 nan 0.000 0.405 285 P HA -0.239 nan 4.420 nan 0.000 0.217 285 P C 1.368 178.635 177.300 -0.055 0.000 1.148 285 P CA 1.464 64.526 63.100 -0.063 0.000 0.828 285 P CB 0.110 31.777 31.700 -0.055 0.000 0.783 286 K N 0.520 120.894 120.400 -0.042 0.000 2.097 286 K HA -0.022 4.264 4.320 -0.057 0.000 0.206 286 K C 2.347 178.924 176.600 -0.038 0.000 1.049 286 K CA 1.805 58.070 56.287 -0.036 0.000 0.933 286 K CB -1.693 30.791 32.500 -0.027 0.000 0.717 286 K HN 0.246 nan 8.250 nan 0.000 0.442 287 A N 0.932 123.727 122.820 -0.042 0.000 1.969 287 A HA 0.047 4.333 4.320 -0.057 0.000 0.218 287 A C 2.397 179.951 177.584 -0.049 0.000 1.169 287 A CA 2.031 54.045 52.037 -0.039 0.000 0.635 287 A CB -0.452 18.523 19.000 -0.042 0.000 0.810 287 A HN 0.997 nan 8.150 nan 0.000 0.445 288 V N -4.621 115.250 119.914 -0.072 0.000 3.621 288 V HA 0.565 4.651 4.120 -0.057 0.000 0.285 288 V C 1.293 177.339 176.094 -0.080 0.000 1.346 288 V CA 0.729 62.976 62.300 -0.087 0.000 1.104 288 V CB -0.545 31.204 31.823 -0.122 0.000 0.913 288 V HN 1.374 nan 8.190 nan 0.000 0.432 289 G N -0.500 108.263 108.800 -0.062 0.000 2.179 289 G HA2 0.125 4.051 3.960 -0.057 0.000 0.220 289 G HA3 0.125 4.051 3.960 -0.057 0.000 0.220 289 G C 1.236 176.104 174.900 -0.052 0.000 0.990 289 G CA 0.218 45.285 45.100 -0.054 0.000 0.646 289 G HN 1.947 nan 8.290 nan 0.000 0.517 290 G N -0.745 108.021 108.800 -0.057 0.000 2.175 290 G HA2 0.030 3.955 3.960 -0.057 0.000 0.244 290 G HA3 0.030 3.955 3.960 -0.057 0.000 0.244 290 G C 0.215 175.082 174.900 -0.054 0.000 0.982 290 G CA 1.403 46.472 45.100 -0.052 0.000 0.641 290 G HN 2.074 nan 8.290 nan 0.000 0.527 291 R N -1.610 118.854 120.500 -0.060 0.000 2.716 291 R HA 0.715 5.021 4.340 -0.057 0.000 0.271 291 R C -1.029 175.230 176.300 -0.068 0.000 1.028 291 R CA -1.241 54.825 56.100 -0.056 0.000 0.883 291 R CB 0.485 30.761 30.300 -0.039 0.000 1.250 291 R HN 0.145 nan 8.270 nan 0.000 0.465 292 L N 1.944 123.129 121.223 -0.063 0.000 2.456 292 L HA 0.321 4.627 4.340 -0.057 0.000 0.272 292 L C -2.014 174.822 176.870 -0.057 0.000 1.189 292 L CA -1.498 53.302 54.840 -0.067 0.000 0.846 292 L CB -0.186 41.848 42.059 -0.042 0.000 1.111 292 L HN 0.581 nan 8.230 nan 0.000 0.475 293 P HA 0.131 nan 4.420 nan 0.000 0.271 293 P C -1.031 176.284 177.300 0.025 0.000 1.218 293 P CA -0.562 62.485 63.100 -0.088 0.000 0.780 293 P CB 0.386 31.784 31.700 -0.504 0.000 0.901 294 D N 1.303 121.793 120.400 0.149 0.000 2.380 294 D HA 0.152 4.758 4.640 -0.057 0.000 0.254 294 D C 1.296 177.674 176.300 0.129 0.000 1.288 294 D CA -0.322 53.761 54.000 0.139 0.000 1.008 294 D CB -0.230 40.668 40.800 0.164 0.000 1.099 294 D HN 0.245 nan 8.370 nan 0.000 0.537 295 A N -0.361 122.526 122.820 0.112 0.000 1.908 295 A HA 0.009 4.295 4.320 -0.057 0.000 0.218 295 A C 2.177 179.814 177.584 0.088 0.000 1.181 295 A CA 1.949 54.039 52.037 0.089 0.000 0.627 295 A CB -1.702 17.342 19.000 0.073 0.000 0.818 295 A HN 0.709 nan 8.150 nan 0.000 0.445 296 G N -1.800 107.092 108.800 0.153 0.000 2.564 296 G HA2 -0.186 3.740 3.960 -0.057 0.000 0.216 296 G HA3 -0.186 3.740 3.960 -0.057 0.000 0.216 296 G C 1.184 176.105 174.900 0.036 0.000 1.124 296 G CA 0.908 46.113 45.100 0.176 0.000 0.764 296 G HN 0.460 nan 8.290 nan 0.000 0.550 297 F N 0.880 120.519 119.950 -0.520 0.000 2.146 297 F HA 0.218 4.707 4.527 -0.063 0.000 0.298 297 F C 1.159 176.761 175.800 -0.330 0.000 1.096 297 F CA -0.021 57.443 58.000 -0.892 0.000 1.275 297 F CB 0.129 38.588 39.000 -0.903 0.000 1.008 297 F HN -0.044 nan 8.300 nan 0.000 0.480 298 I N 2.807 123.251 120.570 -0.211 0.000 2.412 298 I HA 0.232 4.368 4.170 -0.057 0.000 0.279 298 I C -2.247 173.832 176.117 -0.062 0.000 1.063 298 I CA -2.010 59.175 61.300 -0.191 0.000 1.193 298 I CB 0.649 38.589 38.000 -0.100 0.000 1.370 298 I HN -0.089 nan 8.210 nan 0.000 0.479 299 P HA 0.229 nan 4.420 nan 0.000 0.274 299 P C -0.183 177.139 177.300 0.037 0.000 1.246 299 P CA -0.390 62.728 63.100 0.030 0.000 0.795 299 P CB 0.962 32.707 31.700 0.076 0.000 1.006 300 E N 0.000 120.227 120.200 0.044 0.000 2.725 300 E HA 0.000 4.316 4.350 -0.057 0.000 0.291 300 E CA 0.000 56.423 56.400 0.039 0.000 0.976 300 E CB 0.000 29.722 29.700 0.037 0.000 0.812 300 E HN 0.000 nan 8.360 nan 0.000 0.440