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 1yde_1_L DATA FIRST_RESID 4 DATA SEQUENCE GTRYAGKVVV VTGGGRGIGA GIVRAFVNSG ARVVICDKDE SGGRALEQEL DATA SEQUENCE PGAVFILCDV TQEDDVKTLV SETIRRFGRL DCVVNNAGHH PPPQRPEETS DATA SEQUENCE AQGFRQLLEL NLLGTYTLTK LALPYLRKSQ GNVINISSLV GAIGQAQAVP DATA SEQUENCE YVATKGAVTA MTKALALDES PYGVRVNCIS PGNIWTPLWE ELAALMPDPR DATA SEQUENCE ASIREGMLAQ PLGRMGQPAE VGAAAVFLAS EANFCTGIEL LVTGGAELGY DATA SEQUENCE GCKAS 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.923 174.900 0.038 0.000 0.946 4 G CA 0.000 45.118 45.100 0.030 0.000 0.502 5 T N -2.707 111.872 114.554 0.042 0.000 3.111 5 T HA 0.236 4.586 4.350 -0.000 0.000 0.284 5 T C 1.602 176.342 174.700 0.067 0.000 0.983 5 T CA 0.093 62.220 62.100 0.045 0.000 0.900 5 T CB 0.310 69.198 68.868 0.032 0.000 1.132 5 T HN 0.379 nan 8.240 nan 0.000 0.531 6 R N -0.162 120.388 120.500 0.083 0.000 2.105 6 R HA -0.011 4.329 4.340 -0.000 0.000 0.239 6 R C 0.303 176.736 176.300 0.222 0.000 1.135 6 R CA 1.268 57.438 56.100 0.117 0.000 0.967 6 R CB -0.097 30.255 30.300 0.086 0.000 0.861 6 R HN 0.470 nan 8.270 nan 0.000 0.442 7 Y N -0.670 119.653 120.300 0.039 0.000 2.685 7 Y HA 0.384 4.934 4.550 -0.000 0.000 0.257 7 Y C -0.524 175.407 175.900 0.053 0.000 1.053 7 Y CA -0.995 57.145 58.100 0.066 0.000 1.106 7 Y CB 0.324 38.864 38.460 0.134 0.000 1.193 7 Y HN -0.030 nan 8.280 nan 0.000 0.602 8 A N -0.133 122.705 122.820 0.031 0.000 2.445 8 A HA 0.451 4.771 4.320 -0.000 0.000 0.242 8 A C 1.573 179.100 177.584 -0.096 0.000 1.075 8 A CA 0.752 52.778 52.037 -0.019 0.000 0.777 8 A CB -0.492 18.508 19.000 0.001 0.000 1.013 8 A HN 1.319 nan 8.150 nan 0.000 0.493 9 G N 0.679 109.425 108.800 -0.091 0.000 2.166 9 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 9 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 9 G C 0.208 175.004 174.900 -0.174 0.000 0.986 9 G CA 0.861 45.896 45.100 -0.108 0.000 0.683 9 G HN 0.736 nan 8.290 nan 0.000 0.527 10 K N -0.379 119.870 120.400 -0.253 0.000 2.166 10 K HA 0.742 5.062 4.320 -0.000 0.000 0.245 10 K C -0.269 176.199 176.600 -0.221 0.000 0.967 10 K CA -0.857 55.217 56.287 -0.356 0.000 0.863 10 K CB 2.563 34.515 32.500 -0.913 0.000 1.107 10 K HN 0.119 nan 8.250 nan 0.000 0.436 11 V N 1.959 121.769 119.914 -0.173 0.000 2.444 11 V HA 0.327 4.447 4.120 -0.000 0.000 0.294 11 V C -0.626 175.404 176.094 -0.106 0.000 1.022 11 V CA -0.898 61.304 62.300 -0.163 0.000 0.850 11 V CB 1.824 33.568 31.823 -0.131 0.000 0.992 11 V HN 0.408 nan 8.190 nan 0.000 0.426 12 V N 5.589 125.414 119.914 -0.148 0.000 2.487 12 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 12 V C -0.246 175.734 176.094 -0.190 0.000 1.028 12 V CA -0.739 61.429 62.300 -0.220 0.000 0.860 12 V CB 2.107 33.636 31.823 -0.490 0.000 0.991 12 V HN 0.553 nan 8.190 nan 0.000 0.427 13 V N 5.469 125.289 119.914 -0.157 0.000 2.370 13 V HA 0.416 4.536 4.120 -0.000 0.000 0.279 13 V C -0.159 175.863 176.094 -0.119 0.000 1.029 13 V CA -0.432 61.802 62.300 -0.109 0.000 0.870 13 V CB 1.771 33.550 31.823 -0.073 0.000 0.984 13 V HN 0.642 nan 8.190 nan 0.000 0.451 14 V N 4.724 124.588 119.914 -0.083 0.000 2.334 14 V HA 0.383 4.503 4.120 -0.000 0.000 0.281 14 V C 0.558 176.652 176.094 -0.000 0.000 1.016 14 V CA -0.536 61.740 62.300 -0.040 0.000 0.832 14 V CB 1.682 33.500 31.823 -0.008 0.000 0.999 14 V HN 0.996 nan 8.190 nan 0.000 0.439 15 T N 1.050 115.607 114.554 0.005 0.000 2.882 15 T HA 0.509 4.859 4.350 -0.000 0.000 0.287 15 T C 1.195 175.924 174.700 0.049 0.000 1.014 15 T CA 0.369 62.481 62.100 0.020 0.000 1.049 15 T CB 1.341 70.217 68.868 0.014 0.000 1.001 15 T HN 1.843 nan 8.240 nan 0.000 0.525 16 G N 0.641 109.477 108.800 0.060 0.000 2.321 16 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.287 16 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.287 16 G C 0.860 175.812 174.900 0.087 0.000 1.018 16 G CA 0.283 45.430 45.100 0.077 0.000 0.855 16 G HN 1.466 nan 8.290 nan 0.000 0.507 17 G N -0.635 108.225 108.800 0.099 0.000 2.985 17 G HA2 0.351 4.311 3.960 -0.000 0.000 0.209 17 G HA3 0.351 4.311 3.960 -0.000 0.000 0.209 17 G C 1.426 176.395 174.900 0.114 0.000 1.165 17 G CA 0.982 46.144 45.100 0.104 0.000 0.776 17 G HN 1.098 nan 8.290 nan 0.000 0.541 18 G N 0.251 109.124 108.800 0.122 0.000 2.551 18 G HA2 0.260 4.220 3.960 -0.000 0.000 0.216 18 G HA3 0.260 4.220 3.960 -0.000 0.000 0.216 18 G C 0.836 175.758 174.900 0.038 0.000 1.137 18 G CA 0.271 45.422 45.100 0.085 0.000 0.798 18 G HN 0.671 nan 8.290 nan 0.000 0.536 19 R N -2.914 117.612 120.500 0.043 0.000 2.766 19 R HA 0.583 4.923 4.340 -0.000 0.000 0.270 19 R C 0.769 177.087 176.300 0.031 0.000 1.035 19 R CA -0.133 55.981 56.100 0.024 0.000 0.911 19 R CB 0.113 30.417 30.300 0.007 0.000 1.243 19 R HN 0.563 nan 8.270 nan 0.000 0.460 20 G N 1.194 110.002 108.800 0.014 0.000 2.634 20 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.309 20 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.309 20 G C 0.877 175.802 174.900 0.041 0.000 1.265 20 G CA 0.654 45.762 45.100 0.014 0.000 0.998 20 G HN 0.635 nan 8.290 nan 0.000 0.551 21 I N 1.721 122.325 120.570 0.057 0.000 2.208 21 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 21 I C 3.113 179.278 176.117 0.081 0.000 1.097 21 I CA 1.939 63.283 61.300 0.074 0.000 1.363 21 I CB -0.829 37.224 38.000 0.088 0.000 1.051 21 I HN 0.619 nan 8.210 nan 0.000 0.413 22 G N 0.390 109.239 108.800 0.081 0.000 2.422 22 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 22 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 22 G C 1.855 176.810 174.900 0.091 0.000 1.146 22 G CA 0.799 45.952 45.100 0.088 0.000 0.769 22 G HN 0.497 nan 8.290 nan 0.000 0.547 23 A N 0.909 123.775 122.820 0.076 0.000 1.902 23 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 23 A C 2.706 180.335 177.584 0.075 0.000 1.181 23 A CA 2.028 54.108 52.037 0.071 0.000 0.623 23 A CB -1.032 17.997 19.000 0.050 0.000 0.818 23 A HN 0.504 nan 8.150 nan 0.000 0.443 24 G N 0.090 108.932 108.800 0.070 0.000 2.418 24 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 24 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 24 G C 1.513 176.464 174.900 0.085 0.000 1.158 24 G CA 1.161 46.301 45.100 0.066 0.000 0.771 24 G HN 0.489 nan 8.290 nan 0.000 0.545 25 I N 0.141 120.781 120.570 0.117 0.000 2.179 25 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 25 I C 2.780 179.058 176.117 0.269 0.000 1.088 25 I CA 0.418 61.833 61.300 0.191 0.000 1.357 25 I CB -0.392 37.739 38.000 0.219 0.000 1.051 25 I HN 0.021 nan 8.210 nan 0.000 0.409 26 V N 1.057 121.087 119.914 0.195 0.000 2.252 26 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 26 V C 2.632 178.829 176.094 0.172 0.000 1.056 26 V CA 2.101 64.510 62.300 0.181 0.000 1.022 26 V CB -0.702 31.192 31.823 0.119 0.000 0.641 26 V HN 0.378 nan 8.190 nan 0.000 0.445 27 R N -0.072 120.497 120.500 0.115 0.000 2.105 27 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 27 R C 2.389 178.729 176.300 0.066 0.000 1.135 27 R CA 1.507 57.656 56.100 0.081 0.000 0.967 27 R CB -0.670 29.663 30.300 0.055 0.000 0.861 27 R HN 0.566 nan 8.270 nan 0.000 0.442 28 A N 0.647 123.495 122.820 0.046 0.000 1.877 28 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 28 A C 1.919 179.445 177.584 -0.096 0.000 1.186 28 A CA 1.294 53.297 52.037 -0.056 0.000 0.620 28 A CB -0.616 18.303 19.000 -0.135 0.000 0.822 28 A HN 0.220 nan 8.150 nan 0.000 0.443 29 F N 0.111 120.075 119.950 0.023 0.000 2.186 29 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 29 F C 2.557 178.386 175.800 0.048 0.000 1.090 29 F CA 1.706 59.728 58.000 0.037 0.000 1.307 29 F CB -0.478 38.546 39.000 0.039 0.000 1.019 29 F HN 0.166 nan 8.300 nan 0.000 0.489 30 V N -1.567 118.471 119.914 0.207 0.000 2.427 30 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 30 V C 1.914 178.057 176.094 0.082 0.000 1.051 30 V CA 2.015 64.387 62.300 0.120 0.000 1.048 30 V CB -0.908 30.966 31.823 0.084 0.000 0.666 30 V HN 0.242 nan 8.190 nan 0.000 0.456 31 N N 1.145 119.881 118.700 0.060 0.000 2.381 31 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 31 N C 1.849 177.379 175.510 0.033 0.000 1.025 31 N CA 1.606 54.676 53.050 0.033 0.000 0.888 31 N CB -0.399 38.095 38.487 0.012 0.000 0.965 31 N HN 0.578 nan 8.380 nan 0.000 0.438 32 S N -0.698 115.029 115.700 0.045 0.000 2.607 32 S HA 0.161 4.631 4.470 -0.000 0.000 0.224 32 S C 1.424 176.093 174.600 0.115 0.000 0.969 32 S CA 0.608 58.851 58.200 0.072 0.000 0.927 32 S CB -0.011 63.242 63.200 0.089 0.000 0.772 32 S HN 0.577 nan 8.310 nan 0.000 0.533 33 G N 0.996 109.853 108.800 0.096 0.000 2.157 33 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.248 33 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.248 33 G C 0.133 175.076 174.900 0.071 0.000 0.979 33 G CA -0.068 45.074 45.100 0.071 0.000 0.650 33 G HN 0.835 nan 8.290 nan 0.000 0.529 34 A N -0.438 122.465 122.820 0.139 0.000 2.322 34 A HA 0.794 5.114 4.320 -0.000 0.000 0.269 34 A C 0.658 178.242 177.584 -0.000 0.000 1.094 34 A CA 0.001 52.104 52.037 0.111 0.000 0.807 34 A CB 0.518 19.714 19.000 0.326 0.000 1.047 34 A HN 0.740 nan 8.150 nan 0.000 0.487 35 R N 0.982 121.405 120.500 -0.129 0.000 2.267 35 R HA 0.452 4.792 4.340 -0.000 0.000 0.319 35 R C -1.262 174.884 176.300 -0.257 0.000 1.067 35 R CA 0.084 56.009 56.100 -0.292 0.000 0.936 35 R CB -0.106 29.843 30.300 -0.585 0.000 1.006 35 R HN 0.389 nan 8.270 nan 0.000 0.452 36 V N 5.630 125.443 119.914 -0.167 0.000 2.409 36 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 36 V C -0.421 175.642 176.094 -0.051 0.000 1.020 36 V CA -1.021 61.224 62.300 -0.093 0.000 0.848 36 V CB 1.919 33.742 31.823 -0.000 0.000 0.990 36 V HN 0.461 nan 8.190 nan 0.000 0.430 37 V N 6.399 126.287 119.914 -0.042 0.000 2.368 37 V HA 0.380 4.500 4.120 -0.000 0.000 0.266 37 V C 0.146 176.242 176.094 0.004 0.000 1.045 37 V CA -0.232 62.078 62.300 0.017 0.000 0.899 37 V CB 1.026 32.865 31.823 0.026 0.000 1.006 37 V HN 0.679 nan 8.190 nan 0.000 0.470 38 I N 5.078 125.679 120.570 0.052 0.000 2.379 38 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 38 I C 0.266 176.378 176.117 -0.009 0.000 1.063 38 I CA 0.221 61.583 61.300 0.103 0.000 1.351 38 I CB 0.660 38.821 38.000 0.269 0.000 1.410 38 I HN 0.633 nan 8.210 nan 0.000 0.505 39 C N 7.008 126.296 119.300 -0.020 0.000 2.271 39 C HA 0.580 5.040 4.460 -0.000 0.000 0.323 39 C C -0.703 174.288 174.990 0.002 0.000 1.245 39 C CA -0.090 58.860 59.018 -0.113 0.000 1.548 39 C CB -0.012 27.677 27.740 -0.086 0.000 2.214 39 C HN 0.803 nan 8.230 nan 0.000 0.477 40 D N 2.699 123.110 120.400 0.020 0.000 2.661 40 D HA 0.284 4.924 4.640 -0.000 0.000 0.228 40 D C 0.294 176.685 176.300 0.151 0.000 1.210 40 D CA -0.401 53.700 54.000 0.167 0.000 0.826 40 D CB 1.984 42.985 40.800 0.335 0.000 1.542 40 D HN 0.710 nan 8.370 nan 0.000 0.447 41 K N 0.369 120.838 120.400 0.115 0.000 2.296 41 K HA 0.033 4.353 4.320 -0.000 0.000 0.200 41 K C 0.326 177.006 176.600 0.133 0.000 1.048 41 K CA 0.268 56.612 56.287 0.094 0.000 0.966 41 K CB 0.089 32.617 32.500 0.047 0.000 0.754 41 K HN 0.212 nan 8.250 nan 0.000 0.466 42 D N 1.027 121.515 120.400 0.147 0.000 2.280 42 D HA 0.013 4.653 4.640 -0.000 0.000 0.243 42 D C 0.619 176.984 176.300 0.108 0.000 1.129 42 D CA -0.432 53.625 54.000 0.094 0.000 0.848 42 D CB 1.288 42.109 40.800 0.035 0.000 1.107 42 D HN -0.008 nan 8.370 nan 0.000 0.471 43 E N 2.130 122.364 120.200 0.056 0.000 2.047 43 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 43 E C 1.902 178.308 176.600 -0.324 0.000 0.987 43 E CA 1.320 57.676 56.400 -0.073 0.000 0.799 43 E CB -0.148 29.562 29.700 0.017 0.000 0.752 43 E HN 0.712 nan 8.360 nan 0.000 0.449 44 S N 0.005 115.600 115.700 -0.175 0.000 2.359 44 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 44 S C 2.243 176.718 174.600 -0.209 0.000 1.035 44 S CA 1.511 59.611 58.200 -0.166 0.000 1.018 44 S CB -1.005 62.141 63.200 -0.090 0.000 0.876 44 S HN 0.276 nan 8.310 nan 0.000 0.448 45 G N 1.367 110.059 108.800 -0.180 0.000 2.433 45 G HA2 0.085 4.045 3.960 -0.000 0.000 0.216 45 G HA3 0.085 4.045 3.960 -0.000 0.000 0.216 45 G C 1.512 176.286 174.900 -0.211 0.000 1.186 45 G CA 0.711 45.727 45.100 -0.141 0.000 0.779 45 G HN 0.702 nan 8.290 nan 0.000 0.543 46 G N -0.120 108.447 108.800 -0.389 0.000 2.421 46 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.217 46 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.217 46 G C 1.866 176.386 174.900 -0.634 0.000 1.143 46 G CA 0.838 45.651 45.100 -0.478 0.000 0.784 46 G HN 0.429 nan 8.290 nan 0.000 0.541 47 R N 0.208 120.204 120.500 -0.840 0.000 2.092 47 R HA 0.127 4.467 4.340 -0.000 0.000 0.231 47 R C 2.911 179.097 176.300 -0.190 0.000 1.119 47 R CA 1.218 57.054 56.100 -0.441 0.000 0.970 47 R CB -0.236 29.843 30.300 -0.368 0.000 0.864 47 R HN 0.291 nan 8.270 nan 0.000 0.440 48 A N 0.462 123.180 122.820 -0.171 0.000 1.933 48 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 48 A C 1.936 179.488 177.584 -0.053 0.000 1.175 48 A CA 1.028 53.013 52.037 -0.088 0.000 0.628 48 A CB -0.471 18.483 19.000 -0.076 0.000 0.814 48 A HN 0.287 nan 8.150 nan 0.000 0.444 49 L N 0.563 121.752 121.223 -0.057 0.000 2.056 49 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 49 L C 2.473 179.357 176.870 0.022 0.000 1.078 49 L CA 2.636 57.473 54.840 -0.006 0.000 0.749 49 L CB -0.647 41.420 42.059 0.013 0.000 0.901 49 L HN 0.704 nan 8.230 nan 0.000 0.433 50 E N -1.752 118.466 120.200 0.029 0.000 2.208 50 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 50 E C 2.068 178.696 176.600 0.046 0.000 0.988 50 E CA 1.139 57.580 56.400 0.069 0.000 0.828 50 E CB -0.560 29.220 29.700 0.134 0.000 0.763 50 E HN 0.599 nan 8.360 nan 0.000 0.478 51 Q N 0.701 120.512 119.800 0.018 0.000 2.079 51 Q HA -0.218 4.122 4.340 -0.000 0.000 0.200 51 Q C 2.218 178.228 176.000 0.018 0.000 0.974 51 Q CA 1.617 57.429 55.803 0.015 0.000 0.840 51 Q CB -0.018 28.719 28.738 -0.001 0.000 0.898 51 Q HN 0.510 nan 8.270 nan 0.000 0.430 52 E N -0.116 120.093 120.200 0.014 0.000 2.110 52 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 52 E C -0.095 176.520 176.600 0.025 0.000 0.988 52 E CA 0.573 56.983 56.400 0.017 0.000 0.804 52 E CB 0.178 29.886 29.700 0.013 0.000 0.745 52 E HN 0.255 nan 8.360 nan 0.000 0.458 53 L N 1.229 122.472 121.223 0.034 0.000 2.301 53 L HA 0.267 4.607 4.340 -0.000 0.000 0.278 53 L C -2.017 174.879 176.870 0.043 0.000 1.022 53 L CA -1.733 53.130 54.840 0.039 0.000 0.854 53 L CB 1.494 43.581 42.059 0.047 0.000 1.226 53 L HN -0.103 nan 8.230 nan 0.000 0.429 54 P HA -0.151 nan 4.420 nan 0.000 0.217 54 P C 1.504 178.828 177.300 0.040 0.000 1.148 54 P CA 0.922 64.047 63.100 0.040 0.000 0.828 54 P CB 0.290 32.010 31.700 0.033 0.000 0.783 55 G N -1.436 107.383 108.800 0.032 0.000 2.916 55 G HA2 0.235 4.195 3.960 -0.000 0.000 0.205 55 G HA3 0.235 4.195 3.960 -0.000 0.000 0.205 55 G C 0.310 175.213 174.900 0.004 0.000 1.163 55 G CA 0.459 45.568 45.100 0.014 0.000 0.821 55 G HN 0.476 nan 8.290 nan 0.000 0.515 56 A N -1.029 121.814 122.820 0.038 0.000 2.498 56 A HA 0.779 5.099 4.320 -0.000 0.000 0.298 56 A C -1.488 176.157 177.584 0.103 0.000 1.075 56 A CA -0.488 51.583 52.037 0.056 0.000 0.714 56 A CB 2.309 21.352 19.000 0.071 0.000 1.299 56 A HN 0.361 nan 8.150 nan 0.000 0.407 57 V N 1.344 121.336 119.914 0.130 0.000 2.733 57 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 57 V C -1.462 174.743 176.094 0.185 0.000 1.084 57 V CA -0.345 62.061 62.300 0.176 0.000 0.905 57 V CB 1.825 33.794 31.823 0.244 0.000 1.010 57 V HN 0.878 nan 8.190 nan 0.000 0.424 58 F N 6.298 126.278 119.950 0.051 0.000 2.404 58 F HA 0.717 5.244 4.527 0.000 0.000 0.354 58 F C -0.380 175.437 175.800 0.028 0.000 1.122 58 F CA -0.608 57.413 58.000 0.034 0.000 1.080 58 F CB 0.855 39.870 39.000 0.025 0.000 1.131 58 F HN 0.344 nan 8.300 nan 0.000 0.471 59 I N 7.670 127.766 120.570 -0.789 0.000 2.410 59 I HA 0.196 4.366 4.170 -0.000 0.000 0.286 59 I C -0.946 174.586 176.117 -0.975 0.000 1.009 59 I CA -1.124 59.781 61.300 -0.658 0.000 1.111 59 I CB 1.575 39.396 38.000 -0.300 0.000 1.262 59 I HN 0.454 nan 8.210 nan 0.000 0.443 60 L N 7.405 128.153 121.223 -0.791 0.000 2.513 60 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 60 L C -0.449 176.289 176.870 -0.220 0.000 1.187 60 L CA 0.747 55.349 54.840 -0.397 0.000 0.895 60 L CB 0.427 42.469 42.059 -0.028 0.000 1.147 60 L HN 0.799 nan 8.230 nan 0.000 0.483 61 C N 5.211 124.425 119.300 -0.144 0.000 3.046 61 C HA 0.363 4.823 4.460 -0.000 0.000 0.388 61 C C -1.239 173.730 174.990 -0.034 0.000 1.041 61 C CA -1.015 57.950 59.018 -0.089 0.000 1.241 61 C CB 1.172 28.843 27.740 -0.117 0.000 1.638 61 C HN 0.873 nan 8.230 nan 0.000 0.539 62 D N 3.171 123.562 120.400 -0.017 0.000 2.329 62 D HA 0.285 4.925 4.640 -0.000 0.000 0.232 62 D C 1.234 177.534 176.300 0.001 0.000 1.088 62 D CA -0.202 53.798 54.000 0.001 0.000 0.835 62 D CB 1.847 42.652 40.800 0.007 0.000 1.078 62 D HN 0.659 nan 8.370 nan 0.000 0.495 63 V N 2.070 121.989 119.914 0.008 0.000 3.078 63 V HA -0.106 4.014 4.120 -0.000 0.000 0.265 63 V C 1.789 177.898 176.094 0.025 0.000 1.122 63 V CA 1.827 64.134 62.300 0.012 0.000 1.141 63 V CB -1.446 30.388 31.823 0.019 0.000 0.735 63 V HN 0.665 nan 8.190 nan 0.000 0.498 64 T N -3.117 111.454 114.554 0.028 0.000 3.081 64 T HA 0.077 4.427 4.350 -0.000 0.000 0.255 64 T C 0.853 175.568 174.700 0.026 0.000 1.113 64 T CA 0.175 62.295 62.100 0.034 0.000 1.082 64 T CB -0.196 68.693 68.868 0.035 0.000 0.939 64 T HN 0.525 nan 8.240 nan 0.000 0.506 65 Q N 1.483 121.293 119.800 0.016 0.000 2.368 65 Q HA 0.347 4.687 4.340 -0.000 0.000 0.256 65 Q C 0.683 176.686 176.000 0.005 0.000 0.980 65 Q CA -0.172 55.637 55.803 0.010 0.000 0.887 65 Q CB 2.001 30.742 28.738 0.004 0.000 1.221 65 Q HN 0.575 nan 8.270 nan 0.000 0.458 66 E N 2.534 122.739 120.200 0.009 0.000 2.085 66 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 66 E C 0.297 176.893 176.600 -0.007 0.000 0.994 66 E CA 1.364 57.767 56.400 0.004 0.000 0.801 66 E CB 0.485 30.191 29.700 0.011 0.000 0.743 66 E HN 0.496 nan 8.360 nan 0.000 0.453 67 D N 0.331 120.727 120.400 -0.007 0.000 2.178 67 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 67 D C 1.396 177.683 176.300 -0.021 0.000 0.974 67 D CA 0.963 54.956 54.000 -0.013 0.000 0.841 67 D CB -0.283 40.511 40.800 -0.010 0.000 0.953 67 D HN 0.201 nan 8.370 nan 0.000 0.478 68 D N -0.494 119.894 120.400 -0.021 0.000 2.123 68 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 68 D C 2.185 178.460 176.300 -0.041 0.000 0.992 68 D CA 0.599 54.580 54.000 -0.032 0.000 0.833 68 D CB -0.046 40.738 40.800 -0.028 0.000 0.954 68 D HN 0.047 nan 8.370 nan 0.000 0.455 69 V N 0.320 120.215 119.914 -0.033 0.000 2.358 69 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 69 V C 2.308 178.377 176.094 -0.041 0.000 1.047 69 V CA 1.389 63.666 62.300 -0.038 0.000 1.035 69 V CB -0.407 31.398 31.823 -0.031 0.000 0.658 69 V HN 0.132 nan 8.190 nan 0.000 0.452 70 K N -0.103 120.277 120.400 -0.033 0.000 2.032 70 K HA -0.204 4.115 4.320 -0.000 0.000 0.209 70 K C 2.294 178.869 176.600 -0.041 0.000 1.048 70 K CA 2.095 58.365 56.287 -0.029 0.000 0.927 70 K CB -0.358 32.130 32.500 -0.020 0.000 0.712 70 K HN 0.471 nan 8.250 nan 0.000 0.441 71 T N 1.664 116.190 114.554 -0.046 0.000 2.708 71 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 71 T C 1.649 176.303 174.700 -0.076 0.000 1.037 71 T CA 1.316 63.382 62.100 -0.058 0.000 1.146 71 T CB -0.235 68.600 68.868 -0.054 0.000 0.865 71 T HN 0.172 nan 8.240 nan 0.000 0.435 72 L N 1.386 122.562 121.223 -0.077 0.000 1.990 72 L HA -0.107 4.233 4.340 -0.000 0.000 0.213 72 L C 2.420 179.234 176.870 -0.094 0.000 1.072 72 L CA 1.762 56.548 54.840 -0.090 0.000 0.755 72 L CB -0.902 41.106 42.059 -0.085 0.000 0.889 72 L HN 0.084 nan 8.230 nan 0.000 0.432 73 V N -0.002 119.857 119.914 -0.091 0.000 2.295 73 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 73 V C 2.683 178.667 176.094 -0.184 0.000 1.049 73 V CA 1.881 64.106 62.300 -0.126 0.000 1.024 73 V CB -0.941 30.832 31.823 -0.084 0.000 0.648 73 V HN 0.745 nan 8.190 nan 0.000 0.447 74 S N -0.570 115.048 115.700 -0.137 0.000 2.382 74 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 74 S C 1.840 176.351 174.600 -0.147 0.000 1.027 74 S CA 1.267 59.383 58.200 -0.140 0.000 0.991 74 S CB -0.388 62.763 63.200 -0.081 0.000 0.823 74 S HN 0.596 nan 8.310 nan 0.000 0.469 75 E N 1.288 121.410 120.200 -0.130 0.000 2.106 75 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 75 E C 2.239 178.739 176.600 -0.168 0.000 0.984 75 E CA 1.374 57.690 56.400 -0.140 0.000 0.806 75 E CB -0.660 28.968 29.700 -0.120 0.000 0.750 75 E HN 0.588 nan 8.360 nan 0.000 0.458 76 T N 1.979 116.458 114.554 -0.125 0.000 2.708 76 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 76 T C 1.938 176.585 174.700 -0.088 0.000 1.037 76 T CA 0.825 62.897 62.100 -0.047 0.000 1.146 76 T CB -0.041 68.815 68.868 -0.020 0.000 0.865 76 T HN 0.058 nan 8.240 nan 0.000 0.435 77 I N 1.187 121.636 120.570 -0.202 0.000 2.252 77 I HA -0.065 4.105 4.170 -0.000 0.000 0.245 77 I C 2.566 178.585 176.117 -0.164 0.000 1.102 77 I CA 1.208 62.368 61.300 -0.233 0.000 1.385 77 I CB -1.063 36.656 38.000 -0.468 0.000 1.064 77 I HN 0.225 nan 8.210 nan 0.000 0.414 78 R N 1.132 121.526 120.500 -0.177 0.000 2.070 78 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 78 R C 2.480 178.648 176.300 -0.220 0.000 1.137 78 R CA 1.537 57.541 56.100 -0.161 0.000 0.945 78 R CB -0.046 30.165 30.300 -0.149 0.000 0.845 78 R HN 0.251 nan 8.270 nan 0.000 0.430 79 R N -1.286 118.996 120.500 -0.363 0.000 2.090 79 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 79 R C 1.264 177.137 176.300 -0.710 0.000 1.110 79 R CA 1.274 56.986 56.100 -0.647 0.000 0.973 79 R CB 0.090 29.779 30.300 -1.019 0.000 0.869 79 R HN 0.249 nan 8.270 nan 0.000 0.440 80 F N -2.063 117.850 119.950 -0.062 0.000 2.767 80 F HA 0.374 4.901 4.527 -0.000 0.000 0.323 80 F C 1.439 177.206 175.800 -0.054 0.000 1.091 80 F CA 0.172 58.140 58.000 -0.053 0.000 1.192 80 F CB 0.849 39.816 39.000 -0.056 0.000 1.056 80 F HN 0.148 nan 8.300 nan 0.000 0.571 81 G N 1.492 110.325 108.800 0.055 0.000 2.212 81 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.266 81 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.266 81 G C 0.427 175.347 174.900 0.034 0.000 0.978 81 G CA 0.448 45.565 45.100 0.027 0.000 0.632 81 G HN 0.577 nan 8.290 nan 0.000 0.537 82 R N -2.009 118.516 120.500 0.042 0.000 2.712 82 R HA 0.807 5.147 4.340 -0.000 0.000 0.272 82 R C -2.110 174.200 176.300 0.015 0.000 1.032 82 R CA -1.205 54.918 56.100 0.037 0.000 0.874 82 R CB 1.135 31.456 30.300 0.034 0.000 1.256 82 R HN 0.724 nan 8.270 nan 0.000 0.468 83 L N 1.360 122.600 121.223 0.028 0.000 2.476 83 L HA 0.439 4.779 4.340 -0.000 0.000 0.269 83 L C -0.935 175.953 176.870 0.029 0.000 0.965 83 L CA -0.084 54.763 54.840 0.012 0.000 0.845 83 L CB 2.200 44.264 42.059 0.008 0.000 1.259 83 L HN 0.872 nan 8.230 nan 0.000 0.403 84 D N 2.256 122.660 120.400 0.006 0.000 2.431 84 D HA 0.157 4.797 4.640 -0.000 0.000 0.227 84 D C -0.231 176.124 176.300 0.091 0.000 1.030 84 D CA 0.509 54.530 54.000 0.034 0.000 0.897 84 D CB 1.030 41.804 40.800 -0.044 0.000 1.058 84 D HN 0.406 nan 8.370 nan 0.000 0.500 85 C N 1.360 120.691 119.300 0.052 0.000 2.701 85 C HA 0.513 4.973 4.460 -0.000 0.000 0.336 85 C C -1.170 173.779 174.990 -0.070 0.000 1.123 85 C CA -0.452 58.575 59.018 0.014 0.000 1.326 85 C CB 0.891 28.635 27.740 0.007 0.000 1.833 85 C HN -0.094 nan 8.230 nan 0.000 0.473 86 V N 6.324 126.207 119.914 -0.052 0.000 2.384 86 V HA 0.477 4.597 4.120 -0.000 0.000 0.287 86 V C -0.240 175.818 176.094 -0.060 0.000 1.020 86 V CA -0.366 61.897 62.300 -0.062 0.000 0.850 86 V CB 1.714 33.518 31.823 -0.033 0.000 0.987 86 V HN 0.705 nan 8.190 nan 0.000 0.436 87 V N 5.165 125.031 119.914 -0.080 0.000 2.311 87 V HA 0.364 4.484 4.120 -0.000 0.000 0.275 87 V C 0.189 176.281 176.094 -0.005 0.000 1.022 87 V CA -0.787 61.493 62.300 -0.033 0.000 0.830 87 V CB 1.135 32.939 31.823 -0.031 0.000 1.012 87 V HN 0.802 nan 8.190 nan 0.000 0.452 88 N N 4.173 122.880 118.700 0.012 0.000 2.663 88 N HA 0.091 4.831 4.740 -0.000 0.000 0.250 88 N C 0.740 176.275 175.510 0.042 0.000 1.129 88 N CA 0.086 53.149 53.050 0.023 0.000 0.995 88 N CB 0.698 39.198 38.487 0.022 0.000 1.324 88 N HN 0.733 nan 8.380 nan 0.000 0.512 89 N N 0.933 119.662 118.700 0.049 0.000 2.294 89 N HA 0.063 4.803 4.740 -0.000 0.000 0.186 89 N C 0.137 175.693 175.510 0.077 0.000 1.107 89 N CA -0.264 52.827 53.050 0.068 0.000 0.884 89 N CB 0.388 38.920 38.487 0.075 0.000 1.030 89 N HN 0.379 nan 8.380 nan 0.000 0.482 90 A N -0.145 122.715 122.820 0.067 0.000 2.561 90 A HA 0.522 4.842 4.320 -0.000 0.000 0.234 90 A C 0.716 178.356 177.584 0.093 0.000 1.055 90 A CA 0.775 52.857 52.037 0.075 0.000 0.756 90 A CB -0.538 18.497 19.000 0.058 0.000 0.986 90 A HN 0.508 nan 8.150 nan 0.000 0.505 91 G N -0.018 108.854 108.800 0.121 0.000 2.347 91 G HA2 0.492 4.452 3.960 -0.000 0.000 0.303 91 G HA3 0.492 4.452 3.960 -0.000 0.000 0.303 91 G C -1.595 173.448 174.900 0.238 0.000 1.481 91 G CA -0.452 44.747 45.100 0.165 0.000 0.914 91 G HN 1.606 nan 8.290 nan 0.000 0.638 92 H N 0.092 119.249 119.070 0.144 0.000 2.782 92 H HA 0.643 5.199 4.556 -0.000 0.000 0.347 92 H C -1.330 174.070 175.328 0.120 0.000 1.038 92 H CA -0.798 55.315 56.048 0.109 0.000 1.255 92 H CB 1.511 31.314 29.762 0.068 0.000 1.623 92 H HN 0.596 nan 8.280 nan 0.000 0.525 93 H N 6.720 125.582 119.070 -0.347 0.000 2.640 93 H HA 0.336 4.892 4.556 0.000 0.000 0.297 93 H C -2.524 172.291 175.328 -0.855 0.000 1.073 93 H CA -2.267 53.312 56.048 -0.781 0.000 1.305 93 H CB 0.876 30.133 29.762 -0.841 0.000 1.404 93 H HN 0.539 nan 8.280 nan 0.000 0.459 94 P HA 0.149 nan 4.420 nan 0.000 0.273 94 P C -2.576 174.676 177.300 -0.080 0.000 1.250 94 P CA -1.225 61.658 63.100 -0.361 0.000 0.793 94 P CB -0.010 31.532 31.700 -0.264 0.000 1.011 95 P HA 0.203 nan 4.420 nan 0.000 0.273 95 P C -2.425 174.828 177.300 -0.078 0.000 1.250 95 P CA -1.390 61.650 63.100 -0.100 0.000 0.793 95 P CB -1.349 30.307 31.700 -0.073 0.000 1.011 96 P HA 0.060 nan 4.420 nan 0.000 0.264 96 P C -0.806 176.464 177.300 -0.051 0.000 1.193 96 P CA 0.528 63.588 63.100 -0.066 0.000 0.763 96 P CB 0.042 31.692 31.700 -0.083 0.000 0.810 97 Q N 1.752 121.526 119.800 -0.044 0.000 2.268 97 Q HA 0.498 4.838 4.340 -0.000 0.000 0.266 97 Q C -0.781 175.198 176.000 -0.035 0.000 1.006 97 Q CA -1.077 54.702 55.803 -0.040 0.000 0.824 97 Q CB 1.922 30.631 28.738 -0.049 0.000 1.306 97 Q HN 0.226 nan 8.270 nan 0.000 0.424 98 R N 2.417 122.902 120.500 -0.025 0.000 2.694 98 R HA 0.091 4.431 4.340 -0.000 0.000 0.268 98 R C -1.629 174.659 176.300 -0.020 0.000 1.061 98 R CA -1.219 54.870 56.100 -0.018 0.000 1.133 98 R CB 0.192 30.485 30.300 -0.011 0.000 1.020 98 R HN 0.490 nan 8.270 nan 0.000 0.475 99 P HA -0.221 nan 4.420 nan 0.000 0.216 99 P C 0.261 177.562 177.300 0.000 0.000 1.157 99 P CA 1.475 64.568 63.100 -0.010 0.000 0.880 99 P CB 0.223 31.924 31.700 0.001 0.000 0.791 100 E N -0.059 120.143 120.200 0.003 0.000 2.267 100 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 100 E C 1.552 178.155 176.600 0.006 0.000 0.998 100 E CA 1.229 57.634 56.400 0.007 0.000 0.830 100 E CB -0.935 28.768 29.700 0.006 0.000 0.751 100 E HN 0.611 nan 8.360 nan 0.000 0.491 101 E N 0.734 120.934 120.200 -0.001 0.000 2.481 101 E HA 0.028 4.378 4.350 -0.000 0.000 0.198 101 E C 0.113 176.710 176.600 -0.004 0.000 1.027 101 E CA 0.100 56.499 56.400 -0.002 0.000 0.900 101 E CB 0.044 29.741 29.700 -0.006 0.000 0.993 101 E HN 0.151 nan 8.360 nan 0.000 0.482 102 T N 0.054 114.604 114.554 -0.007 0.000 2.882 102 T HA 0.381 4.731 4.350 -0.000 0.000 0.287 102 T C 0.337 175.055 174.700 0.030 0.000 1.014 102 T CA -0.347 61.750 62.100 -0.006 0.000 1.049 102 T CB 1.669 70.514 68.868 -0.039 0.000 1.001 102 T HN 0.166 nan 8.240 nan 0.000 0.525 103 S N 0.204 115.934 115.700 0.050 0.000 2.634 103 S HA 0.704 5.174 4.470 -0.000 0.000 0.296 103 S C 1.336 176.018 174.600 0.136 0.000 1.104 103 S CA -0.541 57.704 58.200 0.075 0.000 0.920 103 S CB 1.371 64.604 63.200 0.055 0.000 1.111 103 S HN 1.111 nan 8.310 nan 0.000 0.493 104 A N 1.235 124.128 122.820 0.122 0.000 1.930 104 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 104 A C 2.279 179.933 177.584 0.118 0.000 1.175 104 A CA 1.445 53.559 52.037 0.129 0.000 0.627 104 A CB -0.889 18.140 19.000 0.047 0.000 0.815 104 A HN 0.864 nan 8.150 nan 0.000 0.443 105 Q N -0.078 119.771 119.800 0.082 0.000 2.084 105 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 105 Q C 2.045 178.101 176.000 0.094 0.000 0.978 105 Q CA 1.772 57.616 55.803 0.068 0.000 0.844 105 Q CB -1.557 27.208 28.738 0.046 0.000 0.898 105 Q HN 0.510 nan 8.270 nan 0.000 0.426 106 G N 0.444 109.305 108.800 0.102 0.000 2.418 106 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 106 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 106 G C 1.324 176.315 174.900 0.153 0.000 1.158 106 G CA 0.492 45.652 45.100 0.100 0.000 0.771 106 G HN 0.357 nan 8.290 nan 0.000 0.545 107 F N 1.220 121.177 119.950 0.010 0.000 2.102 107 F HA -0.085 4.442 4.527 0.000 0.000 0.298 107 F C 3.116 178.918 175.800 0.004 0.000 1.105 107 F CA 1.095 59.097 58.000 0.004 0.000 1.239 107 F CB 0.119 39.117 39.000 -0.003 0.000 0.991 107 F HN 0.029 nan 8.300 nan 0.000 0.474 108 R N -0.436 120.198 120.500 0.223 0.000 2.096 108 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 108 R C 2.256 178.617 176.300 0.102 0.000 1.127 108 R CA 1.478 57.634 56.100 0.093 0.000 0.968 108 R CB -0.961 29.357 30.300 0.030 0.000 0.861 108 R HN 0.260 nan 8.270 nan 0.000 0.440 109 Q N 0.920 120.785 119.800 0.109 0.000 2.061 109 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 109 Q C 2.185 178.253 176.000 0.114 0.000 0.984 109 Q CA 1.522 57.382 55.803 0.095 0.000 0.846 109 Q CB -0.476 28.315 28.738 0.088 0.000 0.902 109 Q HN 0.357 nan 8.270 nan 0.000 0.421 110 L N -0.038 121.270 121.223 0.141 0.000 2.093 110 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 L C 2.306 179.255 176.870 0.131 0.000 1.085 110 L CA 1.634 56.557 54.840 0.138 0.000 0.755 110 L CB -0.471 41.646 42.059 0.097 0.000 0.904 110 L HN 0.344 nan 8.230 nan 0.000 0.435 111 L N -0.976 120.343 121.223 0.159 0.000 2.042 111 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 111 L C 2.600 179.513 176.870 0.073 0.000 1.076 111 L CA 1.017 55.923 54.840 0.110 0.000 0.749 111 L CB -0.669 41.441 42.059 0.084 0.000 0.893 111 L HN 0.259 nan 8.230 nan 0.000 0.432 112 E N 0.261 120.504 120.200 0.072 0.000 2.031 112 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 112 E C 2.329 178.971 176.600 0.071 0.000 0.994 112 E CA 1.337 57.774 56.400 0.062 0.000 0.800 112 E CB -0.422 29.311 29.700 0.055 0.000 0.752 112 E HN 0.469 nan 8.360 nan 0.000 0.447 113 L N 0.880 122.154 121.223 0.085 0.000 2.093 113 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 113 L C 1.749 178.676 176.870 0.094 0.000 1.085 113 L CA 1.107 56.003 54.840 0.094 0.000 0.755 113 L CB -0.303 41.832 42.059 0.128 0.000 0.904 113 L HN 0.044 nan 8.230 nan 0.000 0.435 114 N N -1.432 117.320 118.700 0.087 0.000 2.368 114 N HA 0.043 4.783 4.740 -0.000 0.000 0.178 114 N C 1.359 176.895 175.510 0.043 0.000 1.076 114 N CA 0.399 53.488 53.050 0.064 0.000 0.889 114 N CB 0.633 39.139 38.487 0.031 0.000 1.040 114 N HN 0.122 nan 8.380 nan 0.000 0.463 115 L N -0.437 120.817 121.223 0.050 0.000 2.588 115 L HA 0.381 4.721 4.340 -0.000 0.000 0.194 115 L C 1.395 178.315 176.870 0.082 0.000 1.070 115 L CA 0.794 55.662 54.840 0.048 0.000 0.852 115 L CB -0.268 41.808 42.059 0.027 0.000 1.199 115 L HN -0.085 nan 8.230 nan 0.000 0.486 116 L N -0.314 120.958 121.223 0.082 0.000 2.313 116 L HA 0.089 4.429 4.340 -0.000 0.000 0.214 116 L C 2.328 179.295 176.870 0.161 0.000 1.119 116 L CA 0.906 55.823 54.840 0.129 0.000 0.809 116 L CB -0.913 41.193 42.059 0.077 0.000 0.933 116 L HN 0.444 nan 8.230 nan 0.000 0.449 117 G N -0.290 108.570 108.800 0.101 0.000 2.421 117 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 117 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 117 G C 1.565 176.503 174.900 0.062 0.000 1.171 117 G CA 1.308 46.451 45.100 0.072 0.000 0.775 117 G HN 0.260 nan 8.290 nan 0.000 0.543 118 T N 0.059 114.657 114.554 0.074 0.000 2.720 118 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 118 T C 1.978 176.719 174.700 0.069 0.000 1.037 118 T CA 1.494 63.630 62.100 0.061 0.000 1.144 118 T CB -0.389 68.520 68.868 0.069 0.000 0.864 118 T HN 0.416 nan 8.240 nan 0.000 0.444 119 Y N 2.084 122.385 120.300 0.001 0.000 2.145 119 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 119 Y C 2.523 178.422 175.900 -0.003 0.000 1.145 119 Y CA 1.687 59.786 58.100 -0.003 0.000 1.148 119 Y CB -0.874 37.583 38.460 -0.004 0.000 0.981 119 Y HN 0.100 nan 8.280 nan 0.000 0.507 120 T N 1.418 115.882 114.554 -0.151 0.000 2.701 120 T HA -0.169 4.181 4.350 -0.000 0.000 0.263 120 T C 1.773 176.357 174.700 -0.194 0.000 1.040 120 T CA 1.497 63.461 62.100 -0.227 0.000 1.147 120 T CB -0.714 68.151 68.868 -0.004 0.000 0.865 120 T HN 0.324 nan 8.240 nan 0.000 0.426 121 L N 1.284 122.447 121.223 -0.100 0.000 2.012 121 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 121 L C 2.457 179.271 176.870 -0.092 0.000 1.073 121 L CA 1.945 56.739 54.840 -0.075 0.000 0.748 121 L CB -1.406 40.628 42.059 -0.041 0.000 0.891 121 L HN 0.204 nan 8.230 nan 0.000 0.431 122 T N -0.341 114.149 114.554 -0.108 0.000 2.684 122 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 122 T C 1.880 176.496 174.700 -0.140 0.000 1.036 122 T CA 1.854 63.896 62.100 -0.098 0.000 1.148 122 T CB -0.253 68.572 68.868 -0.073 0.000 0.863 122 T HN 0.360 nan 8.240 nan 0.000 0.436 123 K N 0.617 120.861 120.400 -0.260 0.000 2.032 123 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 123 K C 2.216 178.720 176.600 -0.159 0.000 1.048 123 K CA 1.289 57.412 56.287 -0.274 0.000 0.927 123 K CB -0.311 31.890 32.500 -0.499 0.000 0.712 123 K HN 0.279 nan 8.250 nan 0.000 0.441 124 L N -0.026 121.122 121.223 -0.125 0.000 2.217 124 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 124 L C 2.389 179.289 176.870 0.049 0.000 1.107 124 L CA 0.863 55.680 54.840 -0.038 0.000 0.783 124 L CB -0.206 41.834 42.059 -0.032 0.000 0.919 124 L HN 0.291 nan 8.230 nan 0.000 0.442 125 A N -0.481 122.355 122.820 0.026 0.000 2.021 125 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 125 A C 2.189 179.828 177.584 0.091 0.000 1.163 125 A CA 0.596 52.690 52.037 0.095 0.000 0.676 125 A CB -0.376 18.640 19.000 0.026 0.000 0.818 125 A HN 0.300 nan 8.150 nan 0.000 0.453 126 L N -0.215 121.000 121.223 -0.014 0.000 2.043 126 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 126 L C -0.560 176.237 176.870 -0.121 0.000 1.075 126 L CA 1.663 56.461 54.840 -0.069 0.000 0.752 126 L CB -1.112 40.878 42.059 -0.115 0.000 0.891 126 L HN 0.250 nan 8.230 nan 0.000 0.432 127 P HA -0.192 nan 4.420 nan 0.000 0.218 127 P C 0.916 177.970 177.300 -0.410 0.000 1.148 127 P CA 1.568 64.455 63.100 -0.355 0.000 0.822 127 P CB -0.047 31.356 31.700 -0.496 0.000 0.784 128 Y N -1.449 118.822 120.300 -0.048 0.000 2.365 128 Y HA 0.039 4.589 4.550 -0.000 0.000 0.293 128 Y C 2.271 178.159 175.900 -0.021 0.000 1.119 128 Y CA 0.422 58.505 58.100 -0.029 0.000 1.203 128 Y CB -0.933 37.512 38.460 -0.025 0.000 1.026 128 Y HN -0.181 nan 8.280 nan 0.000 0.549 129 L N -0.297 120.986 121.223 0.101 0.000 2.141 129 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 129 L C 2.347 179.237 176.870 0.033 0.000 1.094 129 L CA 1.251 56.126 54.840 0.058 0.000 0.763 129 L CB -0.390 41.691 42.059 0.036 0.000 0.908 129 L HN 0.176 nan 8.230 nan 0.000 0.437 130 R N 0.099 120.594 120.500 -0.009 0.000 2.075 130 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 130 R C 2.302 178.618 176.300 0.026 0.000 1.126 130 R CA 1.176 57.280 56.100 0.007 0.000 0.963 130 R CB -0.198 30.062 30.300 -0.067 0.000 0.858 130 R HN 0.286 nan 8.270 nan 0.000 0.435 131 K N 0.363 120.765 120.400 0.003 0.000 2.057 131 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 131 K C 2.087 178.711 176.600 0.040 0.000 1.049 131 K CA 1.846 58.145 56.287 0.020 0.000 0.931 131 K CB -0.017 32.498 32.500 0.024 0.000 0.714 131 K HN 0.188 nan 8.250 nan 0.000 0.440 132 S N 0.154 115.883 115.700 0.049 0.000 2.575 132 S HA -0.009 4.461 4.470 -0.000 0.000 0.215 132 S C 0.161 174.786 174.600 0.041 0.000 0.966 132 S CA -0.152 58.073 58.200 0.042 0.000 0.911 132 S CB 0.217 63.444 63.200 0.044 0.000 0.780 132 S HN 0.160 nan 8.310 nan 0.000 0.514 133 Q N 0.657 120.487 119.800 0.050 0.000 2.451 133 Q HA -0.129 4.211 4.340 -0.000 0.000 0.305 133 Q C 0.571 176.609 176.000 0.064 0.000 1.345 133 Q CA 0.885 56.723 55.803 0.059 0.000 0.854 133 Q CB -2.415 26.355 28.738 0.053 0.000 1.162 133 Q HN 0.754 nan 8.270 nan 0.000 0.440 134 G N 0.994 109.833 108.800 0.065 0.000 2.494 134 G HA2 0.477 4.437 3.960 -0.000 0.000 0.270 134 G HA3 0.477 4.437 3.960 -0.000 0.000 0.270 134 G C 0.249 175.193 174.900 0.074 0.000 1.423 134 G CA 0.163 45.310 45.100 0.080 0.000 1.055 134 G HN 0.521 nan 8.290 nan 0.000 0.536 135 N N -3.553 115.191 118.700 0.073 0.000 2.610 135 N HA 0.522 5.262 4.740 -0.000 0.000 0.264 135 N C -1.706 173.820 175.510 0.028 0.000 1.348 135 N CA -0.858 52.220 53.050 0.047 0.000 0.819 135 N CB 2.288 40.801 38.487 0.043 0.000 1.521 135 N HN 0.390 nan 8.380 nan 0.000 0.497 136 V N 0.859 120.783 119.914 0.015 0.000 2.495 136 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 136 V C -0.577 175.523 176.094 0.011 0.000 1.031 136 V CA -0.578 61.727 62.300 0.008 0.000 0.871 136 V CB 1.191 33.017 31.823 0.005 0.000 0.988 136 V HN 0.641 nan 8.190 nan 0.000 0.432 137 I N 4.794 125.373 120.570 0.014 0.000 2.411 137 I HA 0.437 4.607 4.170 -0.000 0.000 0.284 137 I C -0.583 175.554 176.117 0.033 0.000 1.012 137 I CA -0.509 60.809 61.300 0.030 0.000 1.119 137 I CB 1.563 39.596 38.000 0.055 0.000 1.261 137 I HN 0.533 nan 8.210 nan 0.000 0.448 138 N N 7.083 125.803 118.700 0.033 0.000 2.438 138 N HA 0.394 5.134 4.740 -0.000 0.000 0.282 138 N C -0.506 175.030 175.510 0.045 0.000 1.037 138 N CA -0.519 52.552 53.050 0.035 0.000 0.942 138 N CB 2.179 40.683 38.487 0.028 0.000 1.136 138 N HN 0.374 nan 8.380 nan 0.000 0.481 139 I N 1.221 121.822 120.570 0.052 0.000 2.281 139 I HA 0.156 4.326 4.170 -0.000 0.000 0.293 139 I C 1.288 177.437 176.117 0.053 0.000 1.085 139 I CA 0.056 61.394 61.300 0.064 0.000 1.257 139 I CB -0.324 37.724 38.000 0.081 0.000 1.430 139 I HN 0.355 nan 8.210 nan 0.000 0.489 140 S N 4.277 120.002 115.700 0.041 0.000 2.389 140 S HA 0.562 5.032 4.470 -0.000 0.000 0.230 140 S C 0.262 174.884 174.600 0.037 0.000 1.197 140 S CA -0.183 58.025 58.200 0.013 0.000 1.092 140 S CB 0.990 64.191 63.200 0.001 0.000 1.050 140 S HN 0.693 nan 8.310 nan 0.000 0.466 141 S N -0.839 114.875 115.700 0.023 0.000 2.537 141 S HA 0.359 4.829 4.470 -0.000 0.000 0.271 141 S C 0.141 174.778 174.600 0.063 0.000 1.148 141 S CA -0.545 57.703 58.200 0.080 0.000 0.868 141 S CB 1.015 64.301 63.200 0.144 0.000 1.115 141 S HN 0.592 nan 8.310 nan 0.000 0.461 142 L N 5.181 126.456 121.223 0.087 0.000 2.089 142 L HA -0.085 4.255 4.340 -0.000 0.000 0.213 142 L C 2.368 179.279 176.870 0.068 0.000 1.079 142 L CA 3.065 57.949 54.840 0.073 0.000 0.758 142 L CB -0.767 41.343 42.059 0.086 0.000 0.891 142 L HN 0.879 nan 8.230 nan 0.000 0.433 143 V N -2.631 117.342 119.914 0.098 0.000 2.720 143 V HA -0.022 4.098 4.120 -0.000 0.000 0.256 143 V C 2.356 178.469 176.094 0.032 0.000 1.082 143 V CA 1.452 63.807 62.300 0.092 0.000 1.101 143 V CB -1.963 29.961 31.823 0.168 0.000 0.693 143 V HN 0.449 nan 8.190 nan 0.000 0.479 144 G N -0.004 108.792 108.800 -0.007 0.000 2.432 144 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.219 144 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.219 144 G C 1.614 176.509 174.900 -0.008 0.000 1.135 144 G CA 1.146 46.224 45.100 -0.037 0.000 0.767 144 G HN 0.885 nan 8.290 nan 0.000 0.550 145 A N 0.651 123.477 122.820 0.009 0.000 1.911 145 A HA 0.315 4.635 4.320 -0.000 0.000 0.212 145 A C 2.223 179.818 177.584 0.018 0.000 1.189 145 A CA 1.179 53.223 52.037 0.013 0.000 0.639 145 A CB -0.109 18.901 19.000 0.017 0.000 0.839 145 A HN 0.691 nan 8.150 nan 0.000 0.449 146 I N -4.538 116.048 120.570 0.028 0.000 4.082 146 I HA 0.549 4.719 4.170 -0.000 0.000 0.337 146 I C 0.860 176.998 176.117 0.036 0.000 1.352 146 I CA 0.160 61.478 61.300 0.031 0.000 1.097 146 I CB 0.042 38.062 38.000 0.035 0.000 1.048 146 I HN 0.413 nan 8.210 nan 0.000 0.393 147 G N 2.056 110.878 108.800 0.037 0.000 2.814 147 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.677 147 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.677 147 G C -0.877 174.059 174.900 0.060 0.000 1.429 147 G CA 0.066 45.190 45.100 0.040 0.000 0.868 147 G HN 0.866 nan 8.290 nan 0.000 0.553 148 Q N -0.511 119.327 119.800 0.063 0.000 2.391 148 Q HA 0.687 5.027 4.340 -0.000 0.000 0.279 148 Q C -0.039 175.993 176.000 0.052 0.000 1.028 148 Q CA -0.216 55.632 55.803 0.076 0.000 0.836 148 Q CB 1.701 30.515 28.738 0.126 0.000 1.414 148 Q HN 2.264 nan 8.270 nan 0.000 0.397 149 A N 2.415 125.260 122.820 0.043 0.000 2.445 149 A HA 0.212 4.532 4.320 -0.000 0.000 0.242 149 A C -0.087 177.507 177.584 0.016 0.000 1.075 149 A CA 0.550 52.601 52.037 0.025 0.000 0.777 149 A CB 0.135 19.147 19.000 0.020 0.000 1.013 149 A HN 0.975 nan 8.150 nan 0.000 0.493 150 Q N -1.271 118.530 119.800 0.002 0.000 2.453 150 Q HA -0.240 4.100 4.340 -0.000 0.000 0.294 150 Q C 0.230 176.223 176.000 -0.013 0.000 1.295 150 Q CA 0.794 56.590 55.803 -0.012 0.000 0.853 150 Q CB -1.895 26.832 28.738 -0.019 0.000 1.193 150 Q HN 1.593 nan 8.270 nan 0.000 0.461 151 A N -0.769 122.042 122.820 -0.015 0.000 3.019 151 A HA 0.374 4.694 4.320 -0.000 0.000 0.202 151 A C 0.678 178.220 177.584 -0.070 0.000 0.924 151 A CA 0.235 52.254 52.037 -0.029 0.000 1.156 151 A CB 0.047 19.078 19.000 0.052 0.000 1.265 151 A HN 0.575 nan 8.150 nan 0.000 0.526 152 V N -1.062 118.784 119.914 -0.113 0.000 2.255 152 V HA -0.067 4.053 4.120 -0.000 0.000 0.247 152 V C -0.275 175.624 176.094 -0.325 0.000 1.051 152 V CA 2.459 64.667 62.300 -0.153 0.000 1.018 152 V CB -1.496 30.271 31.823 -0.094 0.000 0.641 152 V HN 0.374 nan 8.190 nan 0.000 0.445 153 P HA -0.156 nan 4.420 nan 0.000 0.215 153 P C 1.755 178.791 177.300 -0.441 0.000 1.153 153 P CA 2.054 64.558 63.100 -0.994 0.000 0.853 153 P CB -0.331 30.818 31.700 -0.919 0.000 0.788 154 Y N 0.479 120.537 120.300 -0.404 0.000 2.097 154 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 154 Y C 2.176 177.940 175.900 -0.227 0.000 1.152 154 Y CA 1.374 59.260 58.100 -0.357 0.000 1.136 154 Y CB -1.102 37.003 38.460 -0.593 0.000 0.975 154 Y HN -0.300 nan 8.280 nan 0.000 0.498 155 V N 0.445 120.251 119.914 -0.180 0.000 2.287 155 V HA -0.378 3.742 4.120 -0.000 0.000 0.248 155 V C 2.682 178.679 176.094 -0.161 0.000 1.053 155 V CA 1.976 64.180 62.300 -0.160 0.000 1.027 155 V CB -1.655 30.144 31.823 -0.040 0.000 0.646 155 V HN 0.581 nan 8.190 nan 0.000 0.447 156 A N 0.680 123.439 122.820 -0.102 0.000 1.908 156 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 156 A C 2.527 180.109 177.584 -0.003 0.000 1.181 156 A CA 2.814 54.862 52.037 0.018 0.000 0.627 156 A CB -1.155 17.970 19.000 0.209 0.000 0.818 156 A HN 0.668 nan 8.150 nan 0.000 0.445 157 T N -2.444 112.073 114.554 -0.061 0.000 2.759 157 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 157 T C 1.771 176.379 174.700 -0.154 0.000 1.042 157 T CA 1.575 63.626 62.100 -0.081 0.000 1.140 157 T CB -0.201 68.598 68.868 -0.116 0.000 0.864 157 T HN 0.311 nan 8.240 nan 0.000 0.455 158 K N 1.130 121.365 120.400 -0.275 0.000 2.186 158 K HA 0.225 4.545 4.320 -0.000 0.000 0.202 158 K C 2.675 179.205 176.600 -0.116 0.000 1.052 158 K CA 1.091 57.236 56.287 -0.236 0.000 0.965 158 K CB -1.127 31.158 32.500 -0.358 0.000 0.746 158 K HN 0.531 nan 8.250 nan 0.000 0.457 159 G N 1.539 110.284 108.800 -0.093 0.000 2.440 159 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 159 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 159 G C 1.712 176.595 174.900 -0.029 0.000 1.154 159 G CA 1.329 46.403 45.100 -0.044 0.000 0.767 159 G HN 0.354 nan 8.290 nan 0.000 0.552 160 A N 0.133 122.936 122.820 -0.029 0.000 1.883 160 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 160 A C 2.635 180.211 177.584 -0.015 0.000 1.186 160 A CA 2.046 54.072 52.037 -0.018 0.000 0.624 160 A CB -0.812 18.180 19.000 -0.013 0.000 0.822 160 A HN 0.284 nan 8.150 nan 0.000 0.444 161 V N -0.329 119.572 119.914 -0.023 0.000 2.295 161 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 161 V C 2.772 178.865 176.094 -0.002 0.000 1.049 161 V CA 2.536 64.831 62.300 -0.008 0.000 1.024 161 V CB -1.243 30.570 31.823 -0.018 0.000 0.648 161 V HN 0.630 nan 8.190 nan 0.000 0.447 162 T N 0.239 114.786 114.554 -0.011 0.000 2.746 162 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 162 T C 2.040 176.740 174.700 0.001 0.000 1.039 162 T CA 1.605 63.703 62.100 -0.003 0.000 1.142 162 T CB -0.414 68.450 68.868 -0.006 0.000 0.866 162 T HN 0.573 nan 8.240 nan 0.000 0.444 163 A N 1.367 124.186 122.820 -0.003 0.000 1.877 163 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 163 A C 2.323 179.910 177.584 0.004 0.000 1.186 163 A CA 1.779 53.816 52.037 -0.001 0.000 0.620 163 A CB -0.753 18.244 19.000 -0.005 0.000 0.822 163 A HN 0.499 nan 8.150 nan 0.000 0.443 164 M N -0.426 119.179 119.600 0.008 0.000 2.149 164 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 164 M C 2.045 178.360 176.300 0.025 0.000 1.064 164 M CA 2.197 57.510 55.300 0.020 0.000 1.102 164 M CB -0.410 32.209 32.600 0.032 0.000 1.369 164 M HN 0.436 nan 8.290 nan 0.000 0.408 165 T N 1.010 115.576 114.554 0.019 0.000 2.699 165 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 165 T C 1.651 176.358 174.700 0.011 0.000 1.036 165 T CA 1.850 63.961 62.100 0.017 0.000 1.147 165 T CB -0.216 68.660 68.868 0.014 0.000 0.862 165 T HN 0.493 nan 8.240 nan 0.000 0.446 166 K N 0.930 121.334 120.400 0.007 0.000 2.057 166 K HA 0.104 4.424 4.320 -0.000 0.000 0.206 166 K C 2.723 179.326 176.600 0.005 0.000 1.050 166 K CA 1.046 57.334 56.287 0.002 0.000 0.935 166 K CB -0.257 32.243 32.500 -0.001 0.000 0.715 166 K HN 0.281 nan 8.250 nan 0.000 0.439 167 A N 1.569 124.395 122.820 0.011 0.000 1.858 167 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 167 A C 2.131 179.729 177.584 0.023 0.000 1.190 167 A CA 1.219 53.265 52.037 0.015 0.000 0.617 167 A CB -0.599 18.412 19.000 0.018 0.000 0.827 167 A HN 0.191 nan 8.150 nan 0.000 0.443 168 L N -0.250 120.990 121.223 0.028 0.000 2.046 168 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 168 L C 2.789 179.675 176.870 0.027 0.000 1.077 168 L CA 1.981 56.840 54.840 0.031 0.000 0.747 168 L CB -0.819 41.260 42.059 0.033 0.000 0.896 168 L HN 0.391 nan 8.230 nan 0.000 0.432 169 A N -0.550 122.279 122.820 0.016 0.000 1.903 169 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 169 A C 2.291 179.883 177.584 0.012 0.000 1.191 169 A CA 2.421 54.462 52.037 0.007 0.000 0.638 169 A CB -0.981 18.014 19.000 -0.009 0.000 0.823 169 A HN 0.496 nan 8.150 nan 0.000 0.451 170 L N -0.944 120.286 121.223 0.012 0.000 2.005 170 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 170 L C 2.283 179.175 176.870 0.036 0.000 1.072 170 L CA 1.488 56.336 54.840 0.014 0.000 0.744 170 L CB -0.690 41.375 42.059 0.010 0.000 0.895 170 L HN 0.293 nan 8.230 nan 0.000 0.433 171 D N -0.085 120.343 120.400 0.048 0.000 2.133 171 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 171 D C 1.988 178.371 176.300 0.139 0.000 0.997 171 D CA 1.218 55.264 54.000 0.078 0.000 0.840 171 D CB -0.037 40.798 40.800 0.058 0.000 0.947 171 D HN 0.277 nan 8.370 nan 0.000 0.452 172 E N -0.138 120.133 120.200 0.119 0.000 2.474 172 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 172 E C 1.939 178.650 176.600 0.185 0.000 1.039 172 E CA 0.052 56.563 56.400 0.185 0.000 0.881 172 E CB 0.237 29.987 29.700 0.083 0.000 0.970 172 E HN 0.264 nan 8.360 nan 0.000 0.486 173 S N 1.098 116.854 115.700 0.093 0.000 2.383 173 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 173 S C -0.735 173.864 174.600 -0.001 0.000 1.026 173 S CA 0.474 58.697 58.200 0.038 0.000 0.981 173 S CB -1.420 61.779 63.200 -0.001 0.000 0.818 173 S HN 0.089 nan 8.310 nan 0.000 0.472 174 P HA -0.083 nan 4.420 nan 0.000 0.220 174 P C 0.350 177.405 177.300 -0.409 0.000 1.144 174 P CA 1.100 64.050 63.100 -0.250 0.000 0.800 174 P CB -0.257 31.216 31.700 -0.378 0.000 0.772 175 Y N -2.213 118.086 120.300 -0.003 0.000 2.457 175 Y HA 0.361 4.911 4.550 -0.000 0.000 0.263 175 Y C 1.837 177.738 175.900 0.002 0.000 1.164 175 Y CA 0.343 58.441 58.100 -0.004 0.000 1.274 175 Y CB -0.371 38.082 38.460 -0.010 0.000 1.097 175 Y HN -0.045 nan 8.280 nan 0.000 0.523 176 G N 0.469 109.320 108.800 0.084 0.000 2.153 176 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 176 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 176 G C -0.250 174.697 174.900 0.077 0.000 0.994 176 G CA 0.300 45.440 45.100 0.066 0.000 0.698 176 G HN 0.137 nan 8.290 nan 0.000 0.521 177 V N 1.560 121.532 119.914 0.097 0.000 2.348 177 V HA 0.406 4.526 4.120 -0.000 0.000 0.270 177 V C 1.038 177.160 176.094 0.046 0.000 1.037 177 V CA -0.635 61.708 62.300 0.072 0.000 0.872 177 V CB 1.011 32.877 31.823 0.071 0.000 1.002 177 V HN 0.395 nan 8.190 nan 0.000 0.464 178 R N 3.377 123.894 120.500 0.029 0.000 2.441 178 R HA 0.641 4.981 4.340 -0.000 0.000 0.284 178 R C -1.058 175.245 176.300 0.005 0.000 1.070 178 R CA -0.433 55.670 56.100 0.005 0.000 1.047 178 R CB 1.486 31.780 30.300 -0.009 0.000 1.016 178 R HN 0.503 nan 8.270 nan 0.000 0.477 179 V N 3.703 123.615 119.914 -0.003 0.000 2.488 179 V HA 0.315 4.435 4.120 -0.000 0.000 0.293 179 V C -0.580 175.511 176.094 -0.004 0.000 1.027 179 V CA -0.915 61.386 62.300 0.002 0.000 0.862 179 V CB 1.425 33.253 31.823 0.008 0.000 1.008 179 V HN 0.787 nan 8.190 nan 0.000 0.428 180 N N 2.349 121.048 118.700 -0.001 0.000 2.380 180 N HA 0.780 5.520 4.740 -0.000 0.000 0.290 180 N C -0.881 174.639 175.510 0.017 0.000 1.236 180 N CA -0.319 52.733 53.050 0.002 0.000 0.780 180 N CB 2.673 41.156 38.487 -0.007 0.000 1.438 180 N HN 0.831 nan 8.380 nan 0.000 0.491 181 C N -1.003 118.312 119.300 0.024 0.000 2.971 181 C HA 0.768 5.228 4.460 -0.000 0.000 0.310 181 C C -0.492 174.526 174.990 0.046 0.000 1.285 181 C CA -0.870 58.168 59.018 0.034 0.000 1.593 181 C CB 0.217 27.974 27.740 0.028 0.000 2.076 181 C HN 0.637 nan 8.230 nan 0.000 0.472 182 I N 1.806 122.410 120.570 0.055 0.000 2.474 182 I HA 0.432 4.602 4.170 -0.000 0.000 0.294 182 I C 0.022 176.176 176.117 0.061 0.000 1.005 182 I CA -0.062 61.277 61.300 0.065 0.000 1.113 182 I CB 2.108 40.154 38.000 0.077 0.000 1.289 182 I HN 0.757 nan 8.210 nan 0.000 0.436 183 S N 6.630 122.366 115.700 0.061 0.000 2.406 183 S HA 0.397 4.867 4.470 -0.000 0.000 0.224 183 S C -2.468 172.177 174.600 0.075 0.000 1.426 183 S CA -1.190 57.048 58.200 0.062 0.000 1.179 183 S CB 0.740 63.970 63.200 0.049 0.000 1.042 183 S HN 0.313 nan 8.310 nan 0.000 0.479 184 P HA 0.312 nan 4.420 nan 0.000 0.274 184 P C 0.656 178.029 177.300 0.120 0.000 1.231 184 P CA -0.140 63.022 63.100 0.102 0.000 0.790 184 P CB 0.736 32.506 31.700 0.116 0.000 0.951 185 G N 1.469 110.339 108.800 0.116 0.000 3.411 185 G HA2 0.093 4.053 3.960 -0.000 0.000 0.186 185 G HA3 0.093 4.053 3.960 -0.000 0.000 0.186 185 G C -0.238 174.770 174.900 0.179 0.000 1.766 185 G CA -0.271 44.910 45.100 0.135 0.000 0.971 185 G HN 0.443 nan 8.290 nan 0.000 0.590 186 N N 1.484 120.290 118.700 0.176 0.000 2.401 186 N HA 0.258 4.998 4.740 -0.000 0.000 0.255 186 N C -0.766 174.819 175.510 0.125 0.000 1.110 186 N CA 0.092 53.279 53.050 0.229 0.000 0.949 186 N CB 1.399 39.999 38.487 0.190 0.000 1.110 186 N HN 0.075 nan 8.380 nan 0.000 0.490 187 I N 1.758 122.437 120.570 0.182 0.000 2.378 187 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 187 I C 0.345 176.550 176.117 0.146 0.000 0.992 187 I CA -0.817 60.566 61.300 0.139 0.000 1.154 187 I CB 1.353 39.438 38.000 0.141 0.000 1.315 187 I HN 0.398 nan 8.210 nan 0.000 0.448 188 W N 8.333 129.562 121.300 -0.119 0.000 2.446 188 W HA 0.268 4.928 4.660 -0.000 0.000 0.316 188 W C -0.605 175.918 176.519 0.007 0.000 1.376 188 W CA 0.122 57.384 57.345 -0.138 0.000 1.300 188 W CB 0.862 30.218 29.460 -0.174 0.000 1.351 188 W HN 0.712 nan 8.180 nan 0.000 0.530 189 T N 2.802 117.035 114.554 -0.536 0.000 2.841 189 T HA 0.378 4.728 4.350 -0.000 0.000 0.296 189 T C -2.250 172.078 174.700 -0.621 0.000 1.166 189 T CA -1.568 60.276 62.100 -0.426 0.000 1.007 189 T CB 2.127 70.916 68.868 -0.132 0.000 1.253 189 T HN 0.076 nan 8.240 nan 0.000 0.511 190 P HA 0.003 nan 4.420 nan 0.000 0.218 190 P C 1.709 178.888 177.300 -0.202 0.000 1.149 190 P CA 0.245 63.177 63.100 -0.280 0.000 0.817 190 P CB -0.021 31.590 31.700 -0.147 0.000 0.785 191 L N -1.638 119.496 121.223 -0.147 0.000 1.989 191 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 191 L C 2.281 179.070 176.870 -0.136 0.000 1.071 191 L CA 1.859 56.635 54.840 -0.106 0.000 0.749 191 L CB -1.278 40.746 42.059 -0.058 0.000 0.890 191 L HN -0.066 nan 8.230 nan 0.000 0.431 192 W N 0.786 121.903 121.300 -0.305 0.000 2.317 192 W HA -0.310 4.350 4.660 -0.000 0.000 0.318 192 W C 2.775 179.135 176.519 -0.265 0.000 1.227 192 W CA 2.444 59.623 57.345 -0.277 0.000 1.269 192 W CB -0.150 29.140 29.460 -0.283 0.000 1.155 192 W HN 0.402 nan 8.180 nan 0.000 0.484 193 E N -0.034 120.096 120.200 -0.117 0.000 2.077 193 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 193 E C 1.983 178.595 176.600 0.020 0.000 0.989 193 E CA 1.728 58.115 56.400 -0.020 0.000 0.800 193 E CB -0.326 29.241 29.700 -0.222 0.000 0.746 193 E HN 0.351 nan 8.360 nan 0.000 0.452 194 E N 0.192 120.356 120.200 -0.060 0.000 2.077 194 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 194 E C 1.935 178.490 176.600 -0.074 0.000 0.989 194 E CA 0.796 57.164 56.400 -0.053 0.000 0.800 194 E CB -0.049 29.613 29.700 -0.064 0.000 0.746 194 E HN 0.358 nan 8.360 nan 0.000 0.452 195 L N -0.200 120.931 121.223 -0.152 0.000 2.675 195 L HA -0.039 4.301 4.340 -0.000 0.000 0.238 195 L C 1.572 178.308 176.870 -0.223 0.000 1.155 195 L CA 0.136 54.835 54.840 -0.235 0.000 0.881 195 L CB -0.038 41.769 42.059 -0.419 0.000 1.008 195 L HN 0.130 nan 8.230 nan 0.000 0.443 196 A N -1.482 121.283 122.820 -0.090 0.000 2.048 196 A HA 0.294 4.614 4.320 -0.000 0.000 0.197 196 A C 2.268 179.883 177.584 0.052 0.000 1.486 196 A CA 0.617 52.660 52.037 0.010 0.000 1.029 196 A CB -0.149 18.993 19.000 0.237 0.000 1.101 196 A HN 0.230 nan 8.150 nan 0.000 0.470 197 A N 0.740 123.592 122.820 0.052 0.000 1.997 197 A HA -0.153 4.167 4.320 -0.000 0.000 0.221 197 A C 2.007 179.598 177.584 0.011 0.000 1.172 197 A CA 1.738 53.798 52.037 0.038 0.000 0.645 197 A CB -0.797 18.220 19.000 0.029 0.000 0.813 197 A HN 0.510 nan 8.150 nan 0.000 0.454 198 L N -1.002 120.212 121.223 -0.015 0.000 2.093 198 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 198 L C 0.912 177.772 176.870 -0.016 0.000 1.085 198 L CA 0.130 54.955 54.840 -0.024 0.000 0.755 198 L CB -0.783 41.247 42.059 -0.049 0.000 0.904 198 L HN 0.356 nan 8.230 nan 0.000 0.435 199 M N 0.342 119.935 119.600 -0.013 0.000 2.252 199 M HA 0.043 4.523 4.480 -0.000 0.000 0.333 199 M C -1.152 175.155 176.300 0.011 0.000 1.111 199 M CA -1.535 53.763 55.300 -0.003 0.000 1.140 199 M CB -0.327 32.279 32.600 0.010 0.000 1.538 199 M HN -0.227 nan 8.290 nan 0.000 0.448 200 P HA -0.098 nan 4.420 nan 0.000 0.216 200 P C -0.046 177.265 177.300 0.018 0.000 1.150 200 P CA 1.408 64.515 63.100 0.011 0.000 0.837 200 P CB 0.252 31.956 31.700 0.008 0.000 0.786 201 D N -2.136 118.279 120.400 0.025 0.000 2.420 201 D HA 0.178 4.817 4.640 -0.000 0.000 0.255 201 D C -2.031 174.299 176.300 0.051 0.000 1.185 201 D CA -2.299 51.721 54.000 0.033 0.000 0.904 201 D CB 1.192 42.009 40.800 0.029 0.000 1.102 201 D HN -0.115 nan 8.370 nan 0.000 0.534 202 P HA -0.041 nan 4.420 nan 0.000 0.215 202 P C 1.514 178.883 177.300 0.115 0.000 1.157 202 P CA 0.475 63.633 63.100 0.096 0.000 0.863 202 P CB 0.519 32.275 31.700 0.092 0.000 0.787 203 R N -0.196 120.351 120.500 0.077 0.000 2.081 203 R HA -0.011 4.329 4.340 -0.000 0.000 0.235 203 R C 2.144 178.472 176.300 0.046 0.000 1.131 203 R CA 1.679 57.812 56.100 0.055 0.000 0.960 203 R CB -1.274 29.043 30.300 0.028 0.000 0.856 203 R HN 0.096 nan 8.270 nan 0.000 0.436 204 A N 0.047 122.895 122.820 0.046 0.000 1.940 204 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 204 A C 2.340 179.966 177.584 0.071 0.000 1.176 204 A CA 1.978 54.041 52.037 0.042 0.000 0.631 204 A CB -0.457 18.564 19.000 0.035 0.000 0.814 204 A HN 0.300 nan 8.150 nan 0.000 0.446 205 S N -0.650 115.116 115.700 0.109 0.000 2.406 205 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 205 S C 1.735 176.511 174.600 0.294 0.000 1.020 205 S CA 1.196 59.504 58.200 0.179 0.000 0.965 205 S CB -0.386 62.918 63.200 0.172 0.000 0.798 205 S HN 0.543 nan 8.310 nan 0.000 0.488 206 I N 0.804 121.516 120.570 0.237 0.000 2.286 206 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 206 I C 2.757 178.829 176.117 -0.074 0.000 1.104 206 I CA 0.800 62.160 61.300 0.100 0.000 1.397 206 I CB -0.191 37.824 38.000 0.026 0.000 1.072 206 I HN 0.139 nan 8.210 nan 0.000 0.417 207 R N 0.903 121.383 120.500 -0.033 0.000 2.080 207 R HA -0.245 4.095 4.340 -0.000 0.000 0.236 207 R C 2.172 178.459 176.300 -0.021 0.000 1.137 207 R CA 2.020 58.088 56.100 -0.053 0.000 0.943 207 R CB -0.429 29.855 30.300 -0.026 0.000 0.846 207 R HN 0.423 nan 8.270 nan 0.000 0.431 208 E N -1.068 119.155 120.200 0.039 0.000 2.118 208 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 208 E C 1.779 178.429 176.600 0.082 0.000 0.992 208 E CA 1.377 57.816 56.400 0.064 0.000 0.804 208 E CB -0.290 29.466 29.700 0.093 0.000 0.741 208 E HN 0.512 nan 8.360 nan 0.000 0.458 209 G N 0.381 109.255 108.800 0.123 0.000 2.422 209 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 209 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 209 G C 1.493 176.353 174.900 -0.067 0.000 1.140 209 G CA 0.629 45.799 45.100 0.116 0.000 0.775 209 G HN 0.186 nan 8.290 nan 0.000 0.545 210 M N -0.132 119.383 119.600 -0.142 0.000 2.156 210 M HA 0.190 4.670 4.480 -0.000 0.000 0.264 210 M C 2.217 178.470 176.300 -0.077 0.000 1.067 210 M CA 0.922 56.129 55.300 -0.155 0.000 1.131 210 M CB -0.173 32.308 32.600 -0.198 0.000 1.368 210 M HN 0.085 nan 8.290 nan 0.000 0.416 211 L N -0.263 120.933 121.223 -0.044 0.000 2.552 211 L HA 0.024 4.364 4.340 -0.000 0.000 0.227 211 L C 2.472 179.345 176.870 0.005 0.000 1.146 211 L CA -0.038 54.791 54.840 -0.019 0.000 0.858 211 L CB -0.710 41.343 42.059 -0.011 0.000 0.969 211 L HN 0.253 nan 8.230 nan 0.000 0.451 212 A N -0.718 122.114 122.820 0.020 0.000 2.121 212 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 212 A C 0.918 178.521 177.584 0.031 0.000 1.154 212 A CA 0.798 52.860 52.037 0.042 0.000 0.679 212 A CB -0.186 18.860 19.000 0.076 0.000 0.795 212 A HN 0.324 nan 8.150 nan 0.000 0.458 213 Q N -0.945 118.861 119.800 0.010 0.000 2.256 213 Q HA 0.407 4.747 4.340 -0.000 0.000 0.257 213 Q C -1.947 174.051 176.000 -0.004 0.000 0.936 213 Q CA -2.301 53.505 55.803 0.004 0.000 0.903 213 Q CB 1.361 30.094 28.738 -0.008 0.000 1.263 213 Q HN 0.046 nan 8.270 nan 0.000 0.440 214 P HA -0.179 nan 4.420 nan 0.000 0.216 214 P C 0.573 177.865 177.300 -0.014 0.000 1.150 214 P CA 1.262 64.359 63.100 -0.005 0.000 0.843 214 P CB 0.233 31.930 31.700 -0.004 0.000 0.787 215 L N -2.245 118.967 121.223 -0.018 0.000 2.353 215 L HA -0.020 4.320 4.340 -0.000 0.000 0.220 215 L C 1.760 178.608 176.870 -0.037 0.000 1.133 215 L CA 1.179 56.004 54.840 -0.026 0.000 0.798 215 L CB -1.234 40.809 42.059 -0.026 0.000 0.922 215 L HN 0.179 nan 8.230 nan 0.000 0.445 216 G N 0.891 109.668 108.800 -0.039 0.000 2.159 216 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.256 216 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.256 216 G C 0.314 175.166 174.900 -0.079 0.000 0.977 216 G CA 0.504 45.573 45.100 -0.052 0.000 0.652 216 G HN 0.559 nan 8.290 nan 0.000 0.531 217 R N -1.552 118.898 120.500 -0.084 0.000 2.817 217 R HA 0.851 5.191 4.340 -0.000 0.000 0.268 217 R C 0.016 176.248 176.300 -0.112 0.000 1.027 217 R CA -1.273 54.754 56.100 -0.120 0.000 0.928 217 R CB 0.803 31.035 30.300 -0.114 0.000 1.228 217 R HN 0.133 nan 8.270 nan 0.000 0.469 218 M N 0.524 120.032 119.600 -0.154 0.000 2.371 218 M HA 0.399 4.879 4.480 -0.000 0.000 0.301 218 M C 0.687 176.961 176.300 -0.044 0.000 1.173 218 M CA -0.557 54.676 55.300 -0.112 0.000 1.020 218 M CB 1.531 34.018 32.600 -0.189 0.000 1.490 218 M HN 0.873 nan 8.290 nan 0.000 0.485 219 G N 0.292 109.096 108.800 0.006 0.000 2.547 219 G HA2 0.475 4.435 3.960 -0.000 0.000 0.291 219 G HA3 0.475 4.435 3.960 -0.000 0.000 0.291 219 G C -1.090 173.851 174.900 0.068 0.000 1.211 219 G CA -0.539 44.581 45.100 0.032 0.000 0.950 219 G HN 0.658 nan 8.290 nan 0.000 0.504 220 Q N 0.005 119.840 119.800 0.059 0.000 2.309 220 Q HA 0.249 4.589 4.340 -0.000 0.000 0.264 220 Q C -1.777 174.261 176.000 0.064 0.000 1.008 220 Q CA -1.748 54.098 55.803 0.072 0.000 0.853 220 Q CB 2.898 31.667 28.738 0.051 0.000 1.314 220 Q HN 0.191 nan 8.270 nan 0.000 0.448 221 P HA -0.271 nan 4.420 nan 0.000 0.216 221 P C 0.751 178.081 177.300 0.050 0.000 1.150 221 P CA 1.734 64.870 63.100 0.060 0.000 0.843 221 P CB 0.194 31.927 31.700 0.055 0.000 0.787 222 A N -0.279 122.565 122.820 0.040 0.000 1.978 222 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 222 A C 2.126 179.718 177.584 0.013 0.000 1.170 222 A CA 1.854 53.906 52.037 0.024 0.000 0.636 222 A CB -1.174 17.837 19.000 0.019 0.000 0.810 222 A HN 0.221 nan 8.150 nan 0.000 0.448 223 E N -0.632 119.579 120.200 0.019 0.000 2.107 223 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 223 E C 1.930 178.541 176.600 0.018 0.000 0.982 223 E CA 1.125 57.532 56.400 0.010 0.000 0.809 223 E CB -0.162 29.546 29.700 0.012 0.000 0.756 223 E HN 0.405 nan 8.360 nan 0.000 0.459 224 V N 0.645 120.581 119.914 0.037 0.000 2.427 224 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 224 V C 2.279 178.400 176.094 0.045 0.000 1.051 224 V CA 1.857 64.188 62.300 0.051 0.000 1.048 224 V CB -0.849 31.016 31.823 0.071 0.000 0.666 224 V HN 0.404 nan 8.190 nan 0.000 0.456 225 G N -0.119 108.700 108.800 0.032 0.000 2.421 225 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 225 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 225 G C 1.788 176.639 174.900 -0.082 0.000 1.171 225 G CA 1.072 46.175 45.100 0.005 0.000 0.775 225 G HN 0.593 nan 8.290 nan 0.000 0.543 226 A N 1.273 124.056 122.820 -0.062 0.000 1.908 226 A HA 0.205 4.525 4.320 -0.000 0.000 0.218 226 A C 2.844 180.408 177.584 -0.033 0.000 1.181 226 A CA 2.387 54.378 52.037 -0.076 0.000 0.627 226 A CB -0.889 18.080 19.000 -0.051 0.000 0.818 226 A HN 0.872 nan 8.150 nan 0.000 0.445 227 A N -0.170 122.657 122.820 0.012 0.000 1.908 227 A HA 0.078 4.397 4.320 -0.000 0.000 0.218 227 A C 2.498 180.151 177.584 0.115 0.000 1.181 227 A CA 2.351 54.444 52.037 0.092 0.000 0.627 227 A CB -0.996 18.052 19.000 0.079 0.000 0.818 227 A HN 1.103 nan 8.150 nan 0.000 0.445 228 A N -0.842 121.999 122.820 0.035 0.000 1.898 228 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 228 A C 2.219 179.734 177.584 -0.115 0.000 1.181 228 A CA 1.624 53.693 52.037 0.054 0.000 0.620 228 A CB -0.849 18.266 19.000 0.192 0.000 0.819 228 A HN 0.382 nan 8.150 nan 0.000 0.442 229 V N -0.848 118.794 119.914 -0.452 0.000 2.407 229 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 229 V C 2.256 178.185 176.094 -0.275 0.000 1.055 229 V CA 2.058 63.945 62.300 -0.689 0.000 1.049 229 V CB -0.947 30.460 31.823 -0.693 0.000 0.662 229 V HN 0.656 nan 8.190 nan 0.000 0.455 230 F N 0.599 120.418 119.950 -0.218 0.000 2.046 230 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 230 F C 2.083 177.833 175.800 -0.083 0.000 1.123 230 F CA 1.767 59.695 58.000 -0.119 0.000 1.199 230 F CB -0.580 38.375 39.000 -0.075 0.000 0.972 230 F HN 0.025 nan 8.300 nan 0.000 0.474 231 L N -0.014 120.991 121.223 -0.363 0.000 2.042 231 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 231 L C 2.786 179.483 176.870 -0.288 0.000 1.076 231 L CA 1.398 56.002 54.840 -0.393 0.000 0.749 231 L CB -1.183 40.815 42.059 -0.101 0.000 0.893 231 L HN 0.351 nan 8.230 nan 0.000 0.432 232 A N -0.405 122.289 122.820 -0.210 0.000 1.873 232 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 232 A C 2.441 179.857 177.584 -0.279 0.000 1.186 232 A CA 2.055 53.948 52.037 -0.239 0.000 0.616 232 A CB -0.482 18.326 19.000 -0.320 0.000 0.823 232 A HN 0.522 nan 8.150 nan 0.000 0.442 233 S N -1.476 114.027 115.700 -0.328 0.000 2.497 233 S HA 0.126 4.596 4.470 -0.000 0.000 0.218 233 S C 1.152 175.743 174.600 -0.015 0.000 1.023 233 S CA 0.698 58.852 58.200 -0.076 0.000 0.913 233 S CB -0.001 63.171 63.200 -0.046 0.000 0.800 233 S HN 0.639 nan 8.310 nan 0.000 0.505 234 E N 0.581 120.691 120.200 -0.150 0.000 2.603 234 E HA 0.368 4.718 4.350 -0.000 0.000 0.224 234 E C 0.498 176.969 176.600 -0.215 0.000 0.896 234 E CA 0.334 56.679 56.400 -0.091 0.000 1.224 234 E CB 0.664 30.413 29.700 0.081 0.000 1.206 234 E HN 0.460 nan 8.360 nan 0.000 0.576 235 A N 2.001 124.504 122.820 -0.528 0.000 3.033 235 A HA 0.095 4.415 4.320 -0.000 0.000 0.250 235 A C 0.727 178.224 177.584 -0.146 0.000 1.633 235 A CA -0.231 51.524 52.037 -0.471 0.000 1.290 235 A CB -0.598 17.940 19.000 -0.770 0.000 1.048 235 A HN 0.062 nan 8.150 nan 0.000 0.648 236 N N -0.344 118.341 118.700 -0.025 0.000 2.453 236 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 236 N C 0.355 175.957 175.510 0.154 0.000 1.041 236 N CA 0.941 54.022 53.050 0.052 0.000 0.900 236 N CB -0.144 38.384 38.487 0.068 0.000 0.961 236 N HN 0.637 nan 8.380 nan 0.000 0.443 237 F N 0.757 120.695 119.950 -0.020 0.000 2.647 237 F HA 0.285 4.812 4.527 -0.000 0.000 0.300 237 F C -0.290 175.509 175.800 -0.002 0.000 1.106 237 F CA -1.030 56.968 58.000 -0.003 0.000 1.313 237 F CB 0.117 39.124 39.000 0.011 0.000 1.007 237 F HN -0.212 nan 8.300 nan 0.000 0.536 238 C N 0.434 119.701 119.300 -0.055 0.000 2.281 238 C HA 0.693 5.153 4.460 -0.000 0.000 0.325 238 C C 0.356 175.277 174.990 -0.116 0.000 1.282 238 C CA -0.540 58.414 59.018 -0.105 0.000 1.640 238 C CB 0.434 28.145 27.740 -0.048 0.000 2.288 238 C HN 0.417 nan 8.230 nan 0.000 0.507 239 T N 0.720 115.192 114.554 -0.137 0.000 2.956 239 T HA 0.578 4.928 4.350 -0.000 0.000 0.312 239 T C 0.564 175.220 174.700 -0.072 0.000 1.151 239 T CA 0.876 62.923 62.100 -0.089 0.000 1.024 239 T CB 1.181 69.998 68.868 -0.086 0.000 1.140 239 T HN 1.666 nan 8.240 nan 0.000 0.473 240 G N 3.060 111.836 108.800 -0.040 0.000 2.153 240 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.252 240 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.252 240 G C 0.287 175.176 174.900 -0.019 0.000 0.994 240 G CA 0.620 45.704 45.100 -0.026 0.000 0.698 240 G HN 1.275 nan 8.290 nan 0.000 0.521 241 I N -2.199 118.362 120.570 -0.014 0.000 2.612 241 I HA 0.784 4.954 4.170 -0.000 0.000 0.295 241 I C 0.103 176.231 176.117 0.018 0.000 1.011 241 I CA -0.961 60.341 61.300 0.004 0.000 1.326 241 I CB 1.500 39.510 38.000 0.016 0.000 1.427 241 I HN 0.113 nan 8.210 nan 0.000 0.537 242 E N 6.267 126.482 120.200 0.024 0.000 2.101 242 E HA 0.333 4.683 4.350 -0.000 0.000 0.260 242 E C -1.491 175.135 176.600 0.043 0.000 0.897 242 E CA -0.715 55.703 56.400 0.031 0.000 0.744 242 E CB 1.323 31.037 29.700 0.023 0.000 1.140 242 E HN 0.778 nan 8.360 nan 0.000 0.419 243 L N 6.719 127.976 121.223 0.057 0.000 2.283 243 L HA 0.334 4.674 4.340 -0.000 0.000 0.287 243 L C -0.834 176.070 176.870 0.057 0.000 1.073 243 L CA -0.570 54.312 54.840 0.070 0.000 0.822 243 L CB 0.376 42.499 42.059 0.107 0.000 1.186 243 L HN 0.617 nan 8.230 nan 0.000 0.436 244 L N 6.165 127.415 121.223 0.045 0.000 2.319 244 L HA 0.262 4.602 4.340 -0.000 0.000 0.280 244 L C -0.254 176.638 176.870 0.037 0.000 1.099 244 L CA -0.449 54.415 54.840 0.040 0.000 0.828 244 L CB 1.339 43.416 42.059 0.031 0.000 1.150 244 L HN 0.368 nan 8.230 nan 0.000 0.442 245 V N 2.365 122.306 119.914 0.045 0.000 2.313 245 V HA 0.156 4.276 4.120 -0.000 0.000 0.262 245 V C 0.653 176.776 176.094 0.048 0.000 1.011 245 V CA -0.033 62.291 62.300 0.040 0.000 0.858 245 V CB 0.664 32.515 31.823 0.047 0.000 1.104 245 V HN 0.975 nan 8.190 nan 0.000 0.456 246 T N -2.449 112.128 114.554 0.038 0.000 3.087 246 T HA 0.280 4.630 4.350 -0.000 0.000 0.283 246 T C 1.469 176.188 174.700 0.031 0.000 0.956 246 T CA 0.619 62.746 62.100 0.045 0.000 0.894 246 T CB 0.754 69.650 68.868 0.046 0.000 1.160 246 T HN 1.176 nan 8.240 nan 0.000 0.532 247 G N 1.387 110.197 108.800 0.017 0.000 2.203 247 G HA2 0.114 4.074 3.960 -0.000 0.000 0.263 247 G HA3 0.114 4.074 3.960 -0.000 0.000 0.263 247 G C 1.170 176.072 174.900 0.003 0.000 1.012 247 G CA 0.540 45.643 45.100 0.004 0.000 0.749 247 G HN 1.898 nan 8.290 nan 0.000 0.512 248 G N -1.824 106.980 108.800 0.007 0.000 2.137 248 G HA2 0.114 4.074 3.960 -0.000 0.000 0.237 248 G HA3 0.114 4.074 3.960 -0.000 0.000 0.237 248 G C 1.455 176.361 174.900 0.009 0.000 1.002 248 G CA 1.135 46.237 45.100 0.004 0.000 0.702 248 G HN 2.029 nan 8.290 nan 0.000 0.515 249 A N 0.620 123.453 122.820 0.021 0.000 1.972 249 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 249 A C 2.143 179.743 177.584 0.027 0.000 1.169 249 A CA 2.130 54.186 52.037 0.031 0.000 0.635 249 A CB -0.225 18.805 19.000 0.051 0.000 0.810 249 A HN 0.989 nan 8.150 nan 0.000 0.446 250 E N 0.319 120.531 120.200 0.021 0.000 2.511 250 E HA 0.022 4.372 4.350 -0.000 0.000 0.196 250 E C 0.151 176.744 176.600 -0.012 0.000 1.066 250 E CA 0.046 56.453 56.400 0.011 0.000 0.871 250 E CB -0.448 29.260 29.700 0.013 0.000 0.863 250 E HN 0.584 nan 8.360 nan 0.000 0.520 251 L N 0.820 122.034 121.223 -0.016 0.000 2.325 251 L HA 0.526 4.866 4.340 -0.000 0.000 0.279 251 L C 0.858 177.696 176.870 -0.054 0.000 1.054 251 L CA 0.168 54.984 54.840 -0.039 0.000 0.804 251 L CB 1.488 43.529 42.059 -0.029 0.000 1.200 251 L HN 0.259 nan 8.230 nan 0.000 0.436 252 G N 1.113 109.843 108.800 -0.115 0.000 2.829 252 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.628 252 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.628 252 G C -1.065 173.752 174.900 -0.137 0.000 1.412 252 G CA -0.751 44.261 45.100 -0.147 0.000 0.864 252 G HN 0.374 nan 8.290 nan 0.000 0.544 253 Y N 0.458 120.765 120.300 0.010 0.000 2.326 253 Y HA 0.533 5.083 4.550 -0.000 0.000 0.333 253 Y C 1.403 177.310 175.900 0.012 0.000 1.240 253 Y CA 0.993 59.100 58.100 0.011 0.000 1.365 253 Y CB 1.370 39.835 38.460 0.009 0.000 1.289 253 Y HN 0.996 nan 8.280 nan 0.000 0.548 254 G N -0.527 108.398 108.800 0.210 0.000 3.107 254 G HA2 0.461 4.421 3.960 -0.000 0.000 0.233 254 G HA3 0.461 4.421 3.960 -0.000 0.000 0.233 254 G C -1.607 173.344 174.900 0.086 0.000 1.168 254 G CA -0.619 44.549 45.100 0.114 0.000 0.801 254 G HN 0.872 nan 8.290 nan 0.000 0.605 255 C N -0.826 118.512 119.300 0.063 0.000 2.321 255 C HA 0.853 5.313 4.460 -0.000 0.000 0.323 255 C C 0.345 175.363 174.990 0.046 0.000 1.191 255 C CA -1.071 57.974 59.018 0.045 0.000 1.455 255 C CB 0.634 28.396 27.740 0.036 0.000 2.083 255 C HN 0.513 nan 8.230 nan 0.000 0.442 256 K N 1.611 122.037 120.400 0.044 0.000 2.412 256 K HA 0.552 4.872 4.320 -0.000 0.000 0.202 256 K C 0.802 177.421 176.600 0.032 0.000 1.102 256 K CA 0.675 56.988 56.287 0.044 0.000 1.027 256 K CB 1.013 33.546 32.500 0.056 0.000 0.931 256 K HN 0.910 nan 8.250 nan 0.000 0.557 257 A N -0.407 122.428 122.820 0.024 0.000 2.470 257 A HA 0.836 5.156 4.320 -0.000 0.000 0.271 257 A C -0.671 176.921 177.584 0.014 0.000 1.269 257 A CA -0.349 51.698 52.037 0.017 0.000 0.828 257 A CB 1.007 20.014 19.000 0.011 0.000 1.374 257 A HN 0.092 nan 8.150 nan 0.000 0.454 258 S N 0.000 115.706 115.700 0.010 0.000 2.498 258 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 258 S CA 0.000 58.205 58.200 0.008 0.000 1.107 258 S CB 0.000 63.206 63.200 0.009 0.000 0.593 258 S HN 0.000 nan 8.310 nan 0.000 0.517