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 2zol_1_C DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGXXEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWXXXX XXXXXXMELV ETRPAGDGTF QKWASVVVXX DATA SEQUENCE XXXQNYTcRV YHEGLPEPLT LRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.950 177.300 -0.584 0.000 1.155 2 P CA 0.000 62.928 63.100 -0.286 0.000 0.800 2 P CB 0.000 31.602 31.700 -0.164 0.000 0.726 3 H N -0.157 118.865 119.070 -0.080 0.000 2.949 3 H HA 0.858 5.418 4.556 0.006 0.000 0.356 3 H C -0.685 174.614 175.328 -0.049 0.000 1.212 3 H CA -0.727 55.260 56.048 -0.101 0.000 1.136 3 H CB 2.529 32.154 29.762 -0.228 0.000 1.869 3 H HN 0.567 nan 8.280 nan 0.000 0.556 4 S N 0.740 116.509 115.700 0.114 0.000 2.537 4 S HA 0.522 4.995 4.470 0.006 0.000 0.271 4 S C -0.973 173.712 174.600 0.141 0.000 1.148 4 S CA -0.952 57.316 58.200 0.113 0.000 0.868 4 S CB 2.523 65.778 63.200 0.091 0.000 1.115 4 S HN 0.609 nan 8.310 nan 0.000 0.461 5 M N 1.800 121.513 119.600 0.188 0.000 2.393 5 M HA 0.768 5.252 4.480 0.006 0.000 0.316 5 M C -1.346 175.161 176.300 0.345 0.000 1.087 5 M CA -0.407 55.055 55.300 0.271 0.000 0.937 5 M CB 1.862 34.654 32.600 0.321 0.000 1.668 5 M HN 0.894 nan 8.290 nan 0.000 0.438 6 R N 2.278 123.022 120.500 0.406 0.000 2.651 6 R HA 0.539 4.882 4.340 0.006 0.000 0.278 6 R C -2.324 174.263 176.300 0.479 0.000 1.010 6 R CA -0.365 56.025 56.100 0.484 0.000 0.896 6 R CB 1.791 32.435 30.300 0.573 0.000 1.211 6 R HN 0.671 nan 8.270 nan 0.000 0.456 7 Y N 2.783 123.360 120.300 0.462 0.000 2.331 7 Y HA 0.492 5.046 4.550 0.006 0.000 0.334 7 Y C -0.826 175.311 175.900 0.395 0.000 0.960 7 Y CA -0.518 57.832 58.100 0.416 0.000 1.130 7 Y CB 1.353 39.971 38.460 0.263 0.000 1.164 7 Y HN 0.402 nan 8.280 nan 0.000 0.458 8 F N 2.524 122.634 119.950 0.268 0.000 2.388 8 F HA 0.426 4.956 4.527 0.005 0.000 0.358 8 F C -0.039 175.829 175.800 0.113 0.000 1.122 8 F CA -1.215 56.906 58.000 0.201 0.000 1.056 8 F CB 1.249 40.400 39.000 0.252 0.000 1.155 8 F HN 0.387 nan 8.300 nan 0.000 0.461 9 E N 1.586 121.905 120.200 0.199 0.000 2.199 9 E HA 0.627 4.980 4.350 0.006 0.000 0.269 9 E C -0.956 175.636 176.600 -0.014 0.000 0.899 9 E CA -0.808 55.605 56.400 0.022 0.000 0.772 9 E CB 2.213 31.988 29.700 0.126 0.000 1.155 9 E HN 0.412 nan 8.360 nan 0.000 0.408 10 T N 1.184 115.614 114.554 -0.206 0.000 2.921 10 T HA 0.629 4.982 4.350 0.006 0.000 0.297 10 T C -1.186 173.419 174.700 -0.159 0.000 1.013 10 T CA -0.715 61.338 62.100 -0.078 0.000 0.990 10 T CB 1.530 70.391 68.868 -0.011 0.000 1.023 10 T HN 0.476 nan 8.240 nan 0.000 0.447 11 A N 2.292 125.134 122.820 0.037 0.000 2.335 11 A HA 0.819 5.143 4.320 0.006 0.000 0.304 11 A C -0.728 176.970 177.584 0.191 0.000 1.118 11 A CA -0.788 51.336 52.037 0.145 0.000 0.757 11 A CB 1.310 20.487 19.000 0.295 0.000 1.188 11 A HN 0.774 nan 8.150 nan 0.000 0.460 12 V N 2.775 122.771 119.914 0.136 0.000 2.540 12 V HA 0.668 4.792 4.120 0.006 0.000 0.302 12 V C -0.040 176.120 176.094 0.111 0.000 1.035 12 V CA -0.255 62.117 62.300 0.120 0.000 0.873 12 V CB 1.922 33.785 31.823 0.068 0.000 0.992 12 V HN 0.889 nan 8.190 nan 0.000 0.428 13 S N 5.608 121.380 115.700 0.121 0.000 2.565 13 S HA 0.644 5.118 4.470 0.006 0.000 0.274 13 S C -0.201 174.425 174.600 0.043 0.000 1.309 13 S CA -0.438 57.823 58.200 0.102 0.000 1.043 13 S CB 0.881 64.177 63.200 0.159 0.000 0.939 13 S HN 0.782 nan 8.310 nan 0.000 0.504 14 R N 2.449 122.971 120.500 0.037 0.000 2.540 14 R HA 0.556 4.900 4.340 0.006 0.000 0.287 14 R C -2.604 173.702 176.300 0.009 0.000 0.980 14 R CA -1.793 54.315 56.100 0.013 0.000 0.966 14 R CB 0.539 30.847 30.300 0.014 0.000 1.106 14 R HN 0.344 nan 8.270 nan 0.000 0.480 15 P HA 0.387 nan 4.420 nan 0.000 0.296 15 P C -0.760 176.540 177.300 0.000 0.000 1.306 15 P CA -0.575 62.523 63.100 -0.004 0.000 0.818 15 P CB 1.914 33.603 31.700 -0.019 0.000 0.969 20 P HA 0.152 nan 4.420 nan 0.000 0.275 20 P C -0.859 176.506 177.300 0.107 0.000 1.227 20 P CA -0.465 62.694 63.100 0.099 0.000 0.781 20 P CB 0.602 32.383 31.700 0.134 0.000 0.906 21 R N 2.634 123.189 120.500 0.092 0.000 2.340 21 R HA 0.280 4.623 4.340 0.006 0.000 0.300 21 R C -1.222 175.157 176.300 0.131 0.000 1.069 21 R CA -0.429 55.721 56.100 0.084 0.000 0.984 21 R CB 0.164 30.480 30.300 0.027 0.000 1.003 21 R HN 0.522 nan 8.270 nan 0.000 0.459 22 Y N 5.429 125.738 120.300 0.016 0.000 2.350 22 Y HA 0.491 5.044 4.550 0.006 0.000 0.338 22 Y C -1.213 174.701 175.900 0.024 0.000 0.961 22 Y CA -0.818 57.280 58.100 -0.003 0.000 1.100 22 Y CB 1.043 39.519 38.460 0.026 0.000 1.179 22 Y HN 0.476 nan 8.280 nan 0.000 0.454 23 I N 5.163 125.329 120.570 -0.674 0.000 2.498 23 I HA 0.353 4.527 4.170 0.006 0.000 0.290 23 I C -0.771 174.913 176.117 -0.721 0.000 1.032 23 I CA -0.748 60.226 61.300 -0.543 0.000 1.073 23 I CB 2.103 39.940 38.000 -0.271 0.000 1.251 23 I HN 0.584 nan 8.210 nan 0.000 0.426 24 S N 5.401 120.819 115.700 -0.469 0.000 2.502 24 S HA 0.738 5.211 4.470 0.006 0.000 0.304 24 S C -0.977 173.605 174.600 -0.030 0.000 1.097 24 S CA -0.465 57.625 58.200 -0.184 0.000 1.045 24 S CB 1.323 64.539 63.200 0.026 0.000 1.019 24 S HN 0.307 nan 8.310 nan 0.000 0.481 25 V N 4.060 123.987 119.914 0.021 0.000 2.444 25 V HA 0.697 4.820 4.120 0.006 0.000 0.294 25 V C 0.745 176.633 176.094 -0.344 0.000 1.022 25 V CA -0.668 61.518 62.300 -0.191 0.000 0.850 25 V CB 1.469 33.122 31.823 -0.283 0.000 0.992 25 V HN 0.960 nan 8.190 nan 0.000 0.426 26 G N 3.196 111.601 108.800 -0.658 0.000 2.348 26 G HA2 0.640 4.603 3.960 0.006 0.000 0.312 26 G HA3 0.640 4.603 3.960 0.006 0.000 0.312 26 G C -1.486 173.027 174.900 -0.644 0.000 1.126 26 G CA -0.274 44.207 45.100 -1.033 0.000 0.865 26 G HN 0.519 nan 8.290 nan 0.000 0.474 27 Y N 0.467 120.836 120.300 0.116 0.000 2.446 27 Y HA 0.529 5.083 4.550 0.006 0.000 0.345 27 Y C -0.131 175.950 175.900 0.301 0.000 0.984 27 Y CA -0.913 57.360 58.100 0.287 0.000 1.058 27 Y CB 2.952 41.459 38.460 0.078 0.000 1.220 27 Y HN 0.328 nan 8.280 nan 0.000 0.455 28 V N 2.933 123.051 119.914 0.341 0.000 2.409 28 V HA 0.237 4.360 4.120 0.006 0.000 0.290 28 V C -0.949 175.259 176.094 0.190 0.000 1.017 28 V CA -1.102 61.262 62.300 0.108 0.000 0.841 28 V CB 1.227 32.945 31.823 -0.175 0.000 1.003 28 V HN 0.909 nan 8.190 nan 0.000 0.426 29 D N 4.761 125.255 120.400 0.155 0.000 2.689 29 D HA -0.185 4.458 4.640 0.006 0.000 0.237 29 D C 0.852 177.230 176.300 0.131 0.000 1.148 29 D CA 1.228 55.303 54.000 0.125 0.000 0.656 29 D CB -0.926 39.957 40.800 0.137 0.000 1.050 29 D HN 0.821 nan 8.370 nan 0.000 0.426 30 N N -2.219 116.555 118.700 0.124 0.000 2.936 30 N HA -0.220 4.523 4.740 0.006 0.000 0.236 30 N C -0.001 175.652 175.510 0.237 0.000 0.930 30 N CA 1.238 54.318 53.050 0.049 0.000 0.966 30 N CB -0.443 38.005 38.487 -0.065 0.000 1.090 30 N HN 0.444 nan 8.380 nan 0.000 0.592 31 K N 2.024 122.660 120.400 0.393 0.000 2.235 31 K HA 0.205 4.528 4.320 0.006 0.000 0.266 31 K C -0.143 176.752 176.600 0.492 0.000 0.980 31 K CA -0.236 56.331 56.287 0.465 0.000 0.849 31 K CB 1.087 33.869 32.500 0.471 0.000 1.098 31 K HN 0.210 nan 8.250 nan 0.000 0.445 32 E N 3.661 124.087 120.200 0.376 0.000 2.417 32 E HA -0.078 4.275 4.350 0.006 0.000 0.261 32 E C 0.071 176.722 176.600 0.084 0.000 1.000 32 E CA 0.210 56.620 56.400 0.016 0.000 0.919 32 E CB 0.253 29.891 29.700 -0.104 0.000 0.955 32 E HN 0.532 nan 8.360 nan 0.000 0.455 33 F N 3.871 123.701 119.950 -0.199 0.000 2.784 33 F HA 0.234 4.764 4.527 0.005 0.000 0.316 33 F C -0.488 175.199 175.800 -0.188 0.000 1.026 33 F CA -0.191 57.664 58.000 -0.242 0.000 1.188 33 F CB 0.244 39.087 39.000 -0.262 0.000 0.999 33 F HN 0.146 nan 8.300 nan 0.000 0.605 34 V N -0.175 119.210 119.914 -0.882 0.000 3.007 34 V HA 0.746 4.869 4.120 0.006 0.000 0.311 34 V C -0.960 175.009 176.094 -0.207 0.000 1.120 34 V CA -1.143 60.903 62.300 -0.423 0.000 0.980 34 V CB 1.897 33.487 31.823 -0.387 0.000 1.033 34 V HN 0.438 nan 8.190 nan 0.000 0.429 35 R N 2.033 122.545 120.500 0.019 0.000 2.535 35 R HA 0.619 4.962 4.340 0.006 0.000 0.274 35 R C -2.483 173.734 176.300 -0.139 0.000 1.090 35 R CA -0.509 55.544 56.100 -0.079 0.000 0.930 35 R CB 2.205 32.407 30.300 -0.162 0.000 1.223 35 R HN 0.889 nan 8.270 nan 0.000 0.441 36 F N 3.396 123.055 119.950 -0.484 0.000 2.495 36 F HA 0.496 5.026 4.527 0.005 0.000 0.327 36 F C -1.150 174.445 175.800 -0.341 0.000 1.103 36 F CA -0.463 57.206 58.000 -0.552 0.000 0.949 36 F CB 1.726 40.163 39.000 -0.940 0.000 1.142 36 F HN 0.420 nan 8.300 nan 0.000 0.457 37 D N 2.785 122.598 120.400 -0.978 0.000 2.788 37 D HA 0.151 4.795 4.640 0.006 0.000 0.247 37 D C 0.375 176.180 176.300 -0.825 0.000 1.236 37 D CA -0.044 53.553 54.000 -0.671 0.000 0.898 37 D CB 2.227 42.793 40.800 -0.391 0.000 1.401 37 D HN 0.586 nan 8.370 nan 0.000 0.549 38 S N 2.323 117.747 115.700 -0.460 0.000 2.453 38 S HA -0.121 4.352 4.470 0.006 0.000 0.231 38 S C 1.134 175.641 174.600 -0.155 0.000 1.005 38 S CA 0.684 58.754 58.200 -0.216 0.000 0.949 38 S CB 0.166 63.440 63.200 0.123 0.000 0.774 38 S HN 0.336 nan 8.310 nan 0.000 0.510 39 D N 2.440 122.746 120.400 -0.157 0.000 2.269 39 D HA 0.296 4.939 4.640 0.006 0.000 0.208 39 D C 1.045 177.269 176.300 -0.127 0.000 0.963 39 D CA 0.786 54.719 54.000 -0.112 0.000 0.864 39 D CB -0.427 40.316 40.800 -0.096 0.000 0.936 39 D HN 0.636 nan 8.370 nan 0.000 0.505 40 A N 0.551 123.259 122.820 -0.187 0.000 2.492 40 A HA -0.038 4.286 4.320 0.006 0.000 0.236 40 A C 1.528 179.039 177.584 -0.122 0.000 1.078 40 A CA 0.024 51.960 52.037 -0.169 0.000 0.773 40 A CB 0.196 19.058 19.000 -0.230 0.000 1.023 40 A HN 0.171 nan 8.150 nan 0.000 0.504 41 E N 0.292 120.435 120.200 -0.095 0.000 2.058 41 E HA -0.217 4.136 4.350 0.006 0.000 0.194 41 E C 0.233 176.797 176.600 -0.059 0.000 0.997 41 E CA 1.608 57.968 56.400 -0.066 0.000 0.801 41 E CB 0.005 29.671 29.700 -0.056 0.000 0.746 41 E HN 0.680 nan 8.360 nan 0.000 0.450 42 N N 0.578 119.236 118.700 -0.071 0.000 2.746 42 N HA 0.223 4.967 4.740 0.006 0.000 0.250 42 N C -2.822 172.644 175.510 -0.074 0.000 1.146 42 N CA -1.917 51.104 53.050 -0.049 0.000 0.828 42 N CB 1.325 39.793 38.487 -0.032 0.000 1.158 42 N HN -0.133 nan 8.380 nan 0.000 0.519 43 P HA 0.101 nan 4.420 nan 0.000 0.260 43 P C -0.740 176.585 177.300 0.042 0.000 1.185 43 P CA 0.424 63.405 63.100 -0.198 0.000 0.763 43 P CB 0.408 32.047 31.700 -0.101 0.000 0.776 44 R N 2.379 122.859 120.500 -0.032 0.000 2.664 44 R HA 0.312 4.656 4.340 0.006 0.000 0.266 44 R C -1.188 175.255 176.300 0.238 0.000 1.046 44 R CA -0.787 55.447 56.100 0.223 0.000 0.885 44 R CB 0.920 31.270 30.300 0.084 0.000 1.254 44 R HN 0.227 nan 8.270 nan 0.000 0.465 45 Y N 1.944 122.460 120.300 0.360 0.000 2.465 45 Y HA 0.099 4.653 4.550 0.005 0.000 0.331 45 Y C 0.258 176.150 175.900 -0.013 0.000 1.102 45 Y CA 0.815 59.080 58.100 0.276 0.000 1.358 45 Y CB 0.787 39.478 38.460 0.385 0.000 1.213 45 Y HN 0.240 nan 8.280 nan 0.000 0.525 46 E N 6.046 126.242 120.200 -0.007 0.000 2.212 46 E HA 0.309 4.662 4.350 0.006 0.000 0.268 46 E C -2.713 173.687 176.600 -0.333 0.000 0.902 46 E CA -2.340 53.846 56.400 -0.356 0.000 0.779 46 E CB 1.558 31.103 29.700 -0.260 0.000 1.172 46 E HN 0.307 nan 8.360 nan 0.000 0.409 47 P HA 0.199 nan 4.420 nan 0.000 0.271 47 P C 0.105 177.301 177.300 -0.173 0.000 1.220 47 P CA -0.125 62.866 63.100 -0.182 0.000 0.768 47 P CB 0.950 32.572 31.700 -0.131 0.000 0.848 48 R N 1.794 122.199 120.500 -0.158 0.000 2.476 48 R HA 0.437 4.780 4.340 0.006 0.000 0.276 48 R C 0.122 176.330 176.300 -0.153 0.000 0.941 48 R CA 0.054 56.064 56.100 -0.151 0.000 1.088 48 R CB 0.463 30.671 30.300 -0.153 0.000 1.216 48 R HN 0.572 nan 8.270 nan 0.000 0.533 49 A N 0.090 122.752 122.820 -0.264 0.000 2.401 49 A HA 0.546 4.870 4.320 0.006 0.000 0.310 49 A C -2.127 175.223 177.584 -0.390 0.000 1.075 49 A CA -1.585 50.221 52.037 -0.386 0.000 0.746 49 A CB 1.334 19.857 19.000 -0.796 0.000 1.277 49 A HN -0.015 nan 8.150 nan 0.000 0.425 50 P HA -0.137 nan 4.420 nan 0.000 0.217 50 P C 1.286 178.590 177.300 0.007 0.000 1.150 50 P CA 1.388 64.457 63.100 -0.053 0.000 0.832 50 P CB -0.162 31.566 31.700 0.047 0.000 0.787 51 W N -1.229 120.123 121.300 0.088 0.000 2.699 51 W HA 0.107 4.770 4.660 0.005 0.000 0.249 51 W C 1.192 177.786 176.519 0.126 0.000 1.280 51 W CA -0.032 57.368 57.345 0.093 0.000 1.345 51 W CB -1.373 28.134 29.460 0.078 0.000 1.128 51 W HN -0.111 nan 8.180 nan 0.000 0.642 52 M N 1.711 121.125 119.600 -0.309 0.000 2.558 52 M HA 0.030 4.513 4.480 0.006 0.000 0.255 52 M C 1.435 177.844 176.300 0.182 0.000 1.113 52 M CA 1.285 56.486 55.300 -0.165 0.000 1.097 52 M CB -0.590 31.807 32.600 -0.338 0.000 1.426 52 M HN -0.082 nan 8.290 nan 0.000 0.488 53 E N -0.842 119.452 120.200 0.156 0.000 2.511 53 E HA -0.110 4.244 4.350 0.006 0.000 0.196 53 E C 1.606 178.336 176.600 0.217 0.000 1.066 53 E CA 0.130 56.667 56.400 0.228 0.000 0.871 53 E CB 0.043 29.815 29.700 0.121 0.000 0.863 53 E HN 0.614 nan 8.360 nan 0.000 0.520 54 Q N 0.606 120.518 119.800 0.187 0.000 2.084 54 Q HA -0.109 4.234 4.340 0.006 0.000 0.202 54 Q C 0.357 176.425 176.000 0.113 0.000 0.978 54 Q CA 0.759 56.651 55.803 0.149 0.000 0.844 54 Q CB 0.087 28.920 28.738 0.160 0.000 0.898 54 Q HN 0.220 nan 8.270 nan 0.000 0.426 55 E N 0.756 120.984 120.200 0.046 0.000 2.415 55 E HA 0.078 4.432 4.350 0.006 0.000 0.262 55 E C 0.144 176.784 176.600 0.066 0.000 1.038 55 E CA 0.283 56.609 56.400 -0.123 0.000 0.921 55 E CB 0.433 29.692 29.700 -0.734 0.000 0.950 55 E HN 0.231 nan 8.360 nan 0.000 0.438 56 G N 2.084 110.924 108.800 0.067 0.000 2.588 56 G HA2 0.227 4.191 3.960 0.006 0.000 0.281 56 G HA3 0.227 4.191 3.960 0.006 0.000 0.281 56 G C -1.694 173.362 174.900 0.259 0.000 1.236 56 G CA -0.983 44.220 45.100 0.171 0.000 0.969 56 G HN 0.288 nan 8.290 nan 0.000 0.504 57 P HA 0.014 nan 4.420 nan 0.000 0.223 57 P C 1.252 178.711 177.300 0.265 0.000 1.151 57 P CA 1.005 64.306 63.100 0.335 0.000 0.787 57 P CB 0.322 32.154 31.700 0.220 0.000 0.788 58 E N -1.848 118.465 120.200 0.188 0.000 2.158 58 E HA -0.175 4.178 4.350 0.006 0.000 0.191 58 E C 1.804 178.473 176.600 0.116 0.000 0.982 58 E CA 0.562 57.046 56.400 0.140 0.000 0.823 58 E CB -0.593 29.178 29.700 0.118 0.000 0.766 58 E HN 0.306 nan 8.360 nan 0.000 0.468 59 Y N -0.102 120.174 120.300 -0.039 0.000 2.145 59 Y HA -0.263 4.291 4.550 0.006 0.000 0.286 59 Y C 1.536 177.319 175.900 -0.195 0.000 1.145 59 Y CA 1.711 59.700 58.100 -0.185 0.000 1.148 59 Y CB -0.326 37.915 38.460 -0.365 0.000 0.981 59 Y HN 0.051 nan 8.280 nan 0.000 0.507 60 W N 0.498 121.888 121.300 0.151 0.000 2.358 60 W HA -0.117 4.546 4.660 0.005 0.000 0.303 60 W C 2.455 178.979 176.519 0.008 0.000 1.208 60 W CA 1.154 58.538 57.345 0.067 0.000 1.274 60 W CB -0.432 29.137 29.460 0.182 0.000 1.138 60 W HN 0.112 nan 8.180 nan 0.000 0.515 61 E N 1.031 121.372 120.200 0.235 0.000 2.077 61 E HA -0.221 4.132 4.350 0.006 0.000 0.193 61 E C 2.149 178.777 176.600 0.046 0.000 0.989 61 E CA 1.565 58.051 56.400 0.144 0.000 0.800 61 E CB -0.254 29.521 29.700 0.125 0.000 0.746 61 E HN 0.137 nan 8.360 nan 0.000 0.452 62 R N 0.162 120.640 120.500 -0.036 0.000 2.073 62 R HA -0.149 4.194 4.340 0.006 0.000 0.234 62 R C 2.011 178.206 176.300 -0.176 0.000 1.134 62 R CA 1.703 57.737 56.100 -0.109 0.000 0.952 62 R CB -0.117 30.095 30.300 -0.147 0.000 0.850 62 R HN 0.130 nan 8.270 nan 0.000 0.433 63 E N -0.204 119.814 120.200 -0.303 0.000 2.106 63 E HA -0.119 4.234 4.350 0.006 0.000 0.192 63 E C 1.988 178.631 176.600 0.072 0.000 0.984 63 E CA 1.653 57.852 56.400 -0.335 0.000 0.806 63 E CB -0.272 28.985 29.700 -0.738 0.000 0.750 63 E HN 0.408 nan 8.360 nan 0.000 0.458 64 T N 1.697 116.367 114.554 0.193 0.000 2.684 64 T HA -0.158 4.195 4.350 0.006 0.000 0.267 64 T C 1.820 176.523 174.700 0.005 0.000 1.036 64 T CA 1.117 63.338 62.100 0.201 0.000 1.148 64 T CB -0.081 68.933 68.868 0.243 0.000 0.863 64 T HN 0.032 nan 8.240 nan 0.000 0.436 65 Q N 0.877 120.677 119.800 0.001 0.000 2.170 65 Q HA -0.011 4.333 4.340 0.006 0.000 0.203 65 Q C 2.280 178.232 176.000 -0.080 0.000 0.976 65 Q CA 1.230 57.012 55.803 -0.035 0.000 0.858 65 Q CB -0.142 28.585 28.738 -0.017 0.000 0.907 65 Q HN 0.527 nan 8.270 nan 0.000 0.433 66 K N -0.317 120.029 120.400 -0.091 0.000 2.148 66 K HA -0.037 4.286 4.320 0.006 0.000 0.204 66 K C 1.960 178.478 176.600 -0.138 0.000 1.050 66 K CA 0.987 57.208 56.287 -0.111 0.000 0.942 66 K CB -0.031 32.385 32.500 -0.140 0.000 0.724 66 K HN 0.092 nan 8.250 nan 0.000 0.446 67 A N 1.941 124.655 122.820 -0.178 0.000 1.969 67 A HA -0.141 4.182 4.320 0.006 0.000 0.218 67 A C 1.846 179.093 177.584 -0.562 0.000 1.169 67 A CA 1.255 53.034 52.037 -0.431 0.000 0.635 67 A CB -0.168 18.219 19.000 -1.021 0.000 0.810 67 A HN 0.167 nan 8.150 nan 0.000 0.445 68 K N -0.716 119.460 120.400 -0.373 0.000 2.217 68 K HA -0.057 4.267 4.320 0.006 0.000 0.202 68 K C 2.015 178.525 176.600 -0.150 0.000 1.051 68 K CA 0.873 57.035 56.287 -0.208 0.000 0.952 68 K CB -0.231 32.223 32.500 -0.077 0.000 0.736 68 K HN 0.474 nan 8.250 nan 0.000 0.453 69 G N 0.954 109.675 108.800 -0.132 0.000 2.396 69 G HA2 -0.204 3.759 3.960 0.006 0.000 0.214 69 G HA3 -0.204 3.759 3.960 0.006 0.000 0.214 69 G C 1.435 176.321 174.900 -0.022 0.000 1.166 69 G CA 0.126 45.191 45.100 -0.059 0.000 0.793 69 G HN 0.123 nan 8.290 nan 0.000 0.533 70 Q N 0.325 120.057 119.800 -0.113 0.000 2.050 70 Q HA -0.096 4.247 4.340 0.006 0.000 0.202 70 Q C 2.329 178.286 176.000 -0.072 0.000 0.980 70 Q CA 1.384 57.175 55.803 -0.021 0.000 0.840 70 Q CB -0.456 28.234 28.738 -0.080 0.000 0.898 70 Q HN 0.731 nan 8.270 nan 0.000 0.424 71 E N 0.178 120.008 120.200 -0.615 0.000 2.097 71 E HA -0.235 4.118 4.350 0.006 0.000 0.196 71 E C 1.848 178.442 176.600 -0.011 0.000 1.000 71 E CA 1.123 57.238 56.400 -0.474 0.000 0.804 71 E CB 0.271 29.766 29.700 -0.342 0.000 0.740 71 E HN 0.238 nan 8.360 nan 0.000 0.454 72 Q N -0.595 119.214 119.800 0.016 0.000 2.123 72 Q HA -0.153 4.190 4.340 0.006 0.000 0.199 72 Q C 1.708 177.776 176.000 0.114 0.000 0.966 72 Q CA 1.169 57.008 55.803 0.059 0.000 0.845 72 Q CB -0.586 28.170 28.738 0.030 0.000 0.907 72 Q HN 0.494 nan 8.270 nan 0.000 0.439 73 W N 0.483 121.781 121.300 -0.002 0.000 2.335 73 W HA -0.206 4.458 4.660 0.005 0.000 0.311 73 W C 1.642 178.143 176.519 -0.030 0.000 1.213 73 W CA 1.335 58.667 57.345 -0.022 0.000 1.274 73 W CB -0.377 29.068 29.460 -0.024 0.000 1.148 73 W HN 0.047 nan 8.180 nan 0.000 0.498 74 F N 0.383 120.514 119.950 0.302 0.000 2.269 74 F HA -0.116 4.414 4.527 0.005 0.000 0.301 74 F C 2.494 178.298 175.800 0.006 0.000 1.082 74 F CA 1.809 59.940 58.000 0.218 0.000 1.360 74 F CB -0.696 38.493 39.000 0.315 0.000 1.041 74 F HN -0.220 nan 8.300 nan 0.000 0.512 75 R N -0.371 120.211 120.500 0.137 0.000 2.062 75 R HA -0.113 4.230 4.340 0.006 0.000 0.231 75 R C 2.183 178.423 176.300 -0.100 0.000 1.136 75 R CA 1.602 57.721 56.100 0.032 0.000 0.948 75 R CB -0.877 29.440 30.300 0.028 0.000 0.845 75 R HN 0.123 nan 8.270 nan 0.000 0.430 76 V N 0.581 120.385 119.914 -0.183 0.000 2.407 76 V HA -0.230 3.894 4.120 0.006 0.000 0.248 76 V C 2.167 178.023 176.094 -0.396 0.000 1.055 76 V CA 1.874 64.011 62.300 -0.272 0.000 1.049 76 V CB -0.319 31.329 31.823 -0.291 0.000 0.662 76 V HN 0.303 nan 8.190 nan 0.000 0.455 77 S N 0.037 115.398 115.700 -0.564 0.000 2.368 77 S HA -0.135 4.338 4.470 0.006 0.000 0.225 77 S C 1.895 176.214 174.600 -0.469 0.000 1.030 77 S CA 1.206 59.014 58.200 -0.654 0.000 0.999 77 S CB -0.363 62.243 63.200 -0.991 0.000 0.844 77 S HN 0.334 nan 8.310 nan 0.000 0.459 78 L N 1.597 122.636 121.223 -0.306 0.000 2.043 78 L HA -0.041 4.302 4.340 0.006 0.000 0.212 78 L C 2.402 179.113 176.870 -0.265 0.000 1.075 78 L CA 1.636 56.339 54.840 -0.228 0.000 0.752 78 L CB -0.795 41.242 42.059 -0.038 0.000 0.891 78 L HN 0.216 nan 8.230 nan 0.000 0.432 79 R N -0.834 119.520 120.500 -0.243 0.000 2.090 79 R HA -0.108 4.235 4.340 0.006 0.000 0.228 79 R C 2.010 178.107 176.300 -0.338 0.000 1.110 79 R CA 1.082 57.043 56.100 -0.231 0.000 0.973 79 R CB 0.010 30.202 30.300 -0.180 0.000 0.869 79 R HN 0.388 nan 8.270 nan 0.000 0.440 80 N N 0.520 118.952 118.700 -0.447 0.000 2.188 80 N HA -0.127 4.616 4.740 0.006 0.000 0.184 80 N C 1.723 176.640 175.510 -0.988 0.000 1.018 80 N CA 1.027 53.663 53.050 -0.689 0.000 0.858 80 N CB -0.158 37.949 38.487 -0.634 0.000 0.989 80 N HN 0.215 nan 8.380 nan 0.000 0.426 81 L N 0.037 120.856 121.223 -0.673 0.000 2.046 81 L HA -0.136 4.207 4.340 0.006 0.000 0.208 81 L C 1.922 178.644 176.870 -0.247 0.000 1.077 81 L CA 0.607 55.158 54.840 -0.482 0.000 0.747 81 L CB -0.426 41.126 42.059 -0.846 0.000 0.896 81 L HN 0.086 nan 8.230 nan 0.000 0.432 82 L N 0.106 121.159 121.223 -0.283 0.000 2.043 82 L HA -0.180 4.163 4.340 0.006 0.000 0.212 82 L C 2.538 179.345 176.870 -0.105 0.000 1.075 82 L CA 2.157 56.906 54.840 -0.152 0.000 0.752 82 L CB -1.527 40.438 42.059 -0.155 0.000 0.891 82 L HN 0.251 nan 8.230 nan 0.000 0.432 83 G N -2.294 106.370 108.800 -0.227 0.000 2.408 83 G HA2 -0.276 3.688 3.960 0.006 0.000 0.217 83 G HA3 -0.276 3.688 3.960 0.006 0.000 0.217 83 G C 1.384 176.240 174.900 -0.074 0.000 1.150 83 G CA 0.618 45.606 45.100 -0.187 0.000 0.776 83 G HN 0.300 nan 8.290 nan 0.000 0.542 84 Y N -0.162 120.083 120.300 -0.090 0.000 2.109 84 Y HA 0.028 4.582 4.550 0.006 0.000 0.285 84 Y C 2.302 178.102 175.900 -0.167 0.000 1.131 84 Y CA 0.184 58.183 58.100 -0.168 0.000 1.121 84 Y CB -1.039 37.264 38.460 -0.262 0.000 0.987 84 Y HN 0.253 nan 8.280 nan 0.000 0.495 85 Y N 0.525 120.920 120.300 0.159 0.000 2.529 85 Y HA 0.050 4.603 4.550 0.005 0.000 0.290 85 Y C 0.457 176.403 175.900 0.077 0.000 1.177 85 Y CA 0.007 58.185 58.100 0.130 0.000 1.305 85 Y CB -0.638 37.934 38.460 0.186 0.000 1.047 85 Y HN 0.174 nan 8.280 nan 0.000 0.522 86 N N 1.692 120.483 118.700 0.152 0.000 2.727 86 N HA -0.221 4.523 4.740 0.006 0.000 0.251 86 N C -0.615 174.953 175.510 0.097 0.000 1.040 86 N CA 0.777 53.882 53.050 0.092 0.000 0.712 86 N CB -1.025 37.505 38.487 0.072 0.000 0.912 86 N HN 0.544 nan 8.380 nan 0.000 0.545 87 Q N -0.394 119.462 119.800 0.094 0.000 2.194 87 Q HA 0.625 4.968 4.340 0.006 0.000 0.245 87 Q C 0.084 176.113 176.000 0.047 0.000 0.993 87 Q CA -0.604 55.246 55.803 0.079 0.000 0.930 87 Q CB 1.180 29.962 28.738 0.072 0.000 1.238 87 Q HN 0.252 nan 8.270 nan 0.000 0.486 88 S N -0.288 115.452 115.700 0.067 0.000 2.739 88 S HA 0.794 5.268 4.470 0.006 0.000 0.306 88 S C -0.961 173.680 174.600 0.069 0.000 1.115 88 S CA -1.060 57.169 58.200 0.049 0.000 0.985 88 S CB 1.490 64.718 63.200 0.046 0.000 1.133 88 S HN 0.670 nan 8.310 nan 0.000 0.541 89 A N 0.244 123.089 122.820 0.043 0.000 2.301 89 A HA 0.756 5.080 4.320 0.006 0.000 0.312 89 A C 0.240 177.853 177.584 0.048 0.000 1.182 89 A CA -0.482 51.586 52.037 0.052 0.000 0.826 89 A CB 0.253 19.266 19.000 0.021 0.000 1.134 89 A HN 1.091 nan 8.150 nan 0.000 0.501 90 G N 0.859 109.692 108.800 0.055 0.000 2.723 90 G HA2 0.557 4.521 3.960 0.006 0.000 0.295 90 G HA3 0.557 4.521 3.960 0.006 0.000 0.295 90 G C 0.015 174.954 174.900 0.065 0.000 1.464 90 G CA 0.232 45.383 45.100 0.084 0.000 1.012 90 G HN 1.108 nan 8.290 nan 0.000 0.522 91 G N 0.602 109.453 108.800 0.086 0.000 2.945 91 G HA2 0.609 4.573 3.960 0.006 0.000 0.156 91 G HA3 0.609 4.573 3.960 0.006 0.000 0.156 91 G C 0.141 174.908 174.900 -0.222 0.000 1.375 91 G CA 0.148 45.193 45.100 -0.091 0.000 1.039 91 G HN 1.397 nan 8.290 nan 0.000 0.586 92 S N -0.311 115.105 115.700 -0.474 0.000 2.596 92 S HA 0.666 5.139 4.470 0.006 0.000 0.318 92 S C -1.001 173.255 174.600 -0.573 0.000 1.097 92 S CA -0.775 57.211 58.200 -0.358 0.000 1.080 92 S CB 1.067 64.154 63.200 -0.189 0.000 0.991 92 S HN 0.604 nan 8.310 nan 0.000 0.471 93 H N 1.233 120.328 119.070 0.042 0.000 2.894 93 H HA 0.622 5.182 4.556 0.006 0.000 0.368 93 H C -0.788 174.597 175.328 0.095 0.000 1.181 93 H CA -0.759 55.319 56.048 0.050 0.000 1.146 93 H CB 2.180 32.047 29.762 0.175 0.000 1.839 93 H HN 0.624 nan 8.280 nan 0.000 0.557 94 T N 2.386 117.069 114.554 0.216 0.000 2.841 94 T HA 0.315 4.668 4.350 0.006 0.000 0.285 94 T C -0.666 174.236 174.700 0.336 0.000 0.991 94 T CA -0.605 61.621 62.100 0.211 0.000 0.966 94 T CB 1.325 70.258 68.868 0.109 0.000 0.962 94 T HN 0.190 nan 8.240 nan 0.000 0.438 95 L N 3.576 125.034 121.223 0.391 0.000 2.341 95 L HA 0.638 4.981 4.340 0.006 0.000 0.278 95 L C -0.778 176.405 176.870 0.522 0.000 1.005 95 L CA -0.165 54.963 54.840 0.480 0.000 0.818 95 L CB 1.700 44.060 42.059 0.502 0.000 1.259 95 L HN 0.647 nan 8.230 nan 0.000 0.418 96 Q N 3.256 123.348 119.800 0.487 0.000 2.413 96 Q HA 0.619 4.962 4.340 0.006 0.000 0.276 96 Q C -1.589 174.660 176.000 0.416 0.000 1.099 96 Q CA -0.681 55.364 55.803 0.403 0.000 0.814 96 Q CB 2.746 31.631 28.738 0.244 0.000 1.379 96 Q HN 0.642 nan 8.270 nan 0.000 0.436 97 Q N 1.915 121.886 119.800 0.285 0.000 2.315 97 Q HA 0.547 4.890 4.340 0.006 0.000 0.273 97 Q C -1.768 174.155 176.000 -0.129 0.000 1.053 97 Q CA -0.413 55.400 55.803 0.017 0.000 0.817 97 Q CB 1.845 30.663 28.738 0.133 0.000 1.326 97 Q HN 0.641 nan 8.270 nan 0.000 0.423 98 M N 2.040 121.467 119.600 -0.287 0.000 2.243 98 M HA 0.521 5.004 4.480 0.006 0.000 0.324 98 M C -1.140 175.037 176.300 -0.205 0.000 1.031 98 M CA -0.409 54.664 55.300 -0.378 0.000 0.949 98 M CB 2.361 34.651 32.600 -0.518 0.000 1.615 98 M HN 0.519 nan 8.290 nan 0.000 0.430 99 S N 0.985 116.652 115.700 -0.056 0.000 2.564 99 S HA 0.998 5.472 4.470 0.006 0.000 0.274 99 S C -0.431 174.329 174.600 0.267 0.000 1.124 99 S CA -0.732 57.529 58.200 0.100 0.000 0.869 99 S CB 2.400 65.644 63.200 0.073 0.000 1.105 99 S HN 1.027 nan 8.310 nan 0.000 0.472 100 G N -0.004 109.011 108.800 0.360 0.000 2.341 100 G HA2 0.441 4.405 3.960 0.006 0.000 0.293 100 G HA3 0.441 4.405 3.960 0.006 0.000 0.293 100 G C -1.398 173.742 174.900 0.399 0.000 1.298 100 G CA -0.118 45.224 45.100 0.402 0.000 0.868 100 G HN 1.444 nan 8.290 nan 0.000 0.540 101 c N -0.486 118.301 118.600 0.312 0.000 2.547 101 c HA 0.824 5.398 4.570 0.006 0.000 0.313 101 c C -0.990 173.233 174.090 0.221 0.000 1.191 101 c CA -1.393 55.078 56.329 0.237 0.000 1.474 101 c CB 1.477 44.044 42.510 0.095 0.000 2.081 101 c HN 0.668 nan 8.230 nan 0.000 0.476 102 D N 2.021 122.560 120.400 0.232 0.000 2.225 102 D HA 0.602 5.245 4.640 0.006 0.000 0.248 102 D C -0.387 175.970 176.300 0.095 0.000 1.096 102 D CA 0.135 54.239 54.000 0.172 0.000 0.863 102 D CB 1.547 42.473 40.800 0.211 0.000 1.156 102 D HN 0.590 nan 8.370 nan 0.000 0.450 103 L N 1.437 122.703 121.223 0.072 0.000 2.329 103 L HA 0.528 4.871 4.340 0.006 0.000 0.279 103 L C 1.182 178.092 176.870 0.067 0.000 1.014 103 L CA -0.857 54.017 54.840 0.057 0.000 0.814 103 L CB 1.919 43.974 42.059 -0.007 0.000 1.257 103 L HN 0.327 nan 8.230 nan 0.000 0.424 104 G N 0.063 108.915 108.800 0.087 0.000 2.621 104 G HA2 0.113 4.077 3.960 0.006 0.000 0.271 104 G HA3 0.113 4.077 3.960 0.006 0.000 0.271 104 G C 0.767 175.767 174.900 0.167 0.000 1.236 104 G CA -0.260 44.897 45.100 0.094 0.000 0.958 104 G HN 0.609 nan 8.290 nan 0.000 0.512 105 S N -0.560 115.239 115.700 0.165 0.000 2.474 105 S HA -0.116 4.358 4.470 0.006 0.000 0.235 105 S C 1.802 176.625 174.600 0.372 0.000 0.997 105 S CA 1.524 59.884 58.200 0.267 0.000 0.949 105 S CB -0.247 63.046 63.200 0.156 0.000 0.766 105 S HN 0.684 nan 8.310 nan 0.000 0.517 106 D N -1.377 119.178 120.400 0.258 0.000 2.349 106 D HA -0.077 4.567 4.640 0.006 0.000 0.224 106 D C 0.001 176.499 176.300 0.330 0.000 1.029 106 D CA 0.051 54.176 54.000 0.208 0.000 0.879 106 D CB -0.571 40.294 40.800 0.109 0.000 0.906 106 D HN 0.454 nan 8.370 nan 0.000 0.528 107 W N 0.651 121.969 121.300 0.030 0.000 3.105 107 W HA -0.238 4.425 4.660 0.006 0.000 0.308 107 W C 0.140 176.739 176.519 0.133 0.000 1.182 107 W CA 0.180 57.548 57.345 0.039 0.000 0.612 107 W CB -2.449 26.895 29.460 -0.193 0.000 2.238 107 W HN 0.296 nan 8.180 nan 0.000 1.307 108 R N -0.009 120.642 120.500 0.252 0.000 2.674 108 R HA 0.753 5.096 4.340 0.006 0.000 0.266 108 R C -0.020 176.349 176.300 0.114 0.000 1.016 108 R CA -1.273 54.931 56.100 0.173 0.000 1.062 108 R CB 0.779 31.148 30.300 0.116 0.000 1.142 108 R HN 0.017 nan 8.270 nan 0.000 0.517 109 L N 2.328 123.594 121.223 0.072 0.000 2.534 109 L HA 0.075 4.418 4.340 0.006 0.000 0.271 109 L C 0.116 177.003 176.870 0.029 0.000 1.178 109 L CA 0.396 55.258 54.840 0.037 0.000 0.907 109 L CB 0.368 42.432 42.059 0.008 0.000 1.164 109 L HN 0.800 nan 8.230 nan 0.000 0.482 110 L N 4.157 125.398 121.223 0.030 0.000 2.200 110 L HA 0.286 4.629 4.340 0.006 0.000 0.200 110 L C 0.940 177.798 176.870 -0.020 0.000 1.072 110 L CA 0.226 55.077 54.840 0.017 0.000 0.787 110 L CB 0.046 42.127 42.059 0.036 0.000 0.957 110 L HN 0.622 nan 8.230 nan 0.000 0.459 111 R N -0.771 119.710 120.500 -0.031 0.000 2.594 111 R HA 0.445 4.788 4.340 0.006 0.000 0.265 111 R C -1.212 174.979 176.300 -0.181 0.000 1.070 111 R CA -0.356 55.649 56.100 -0.159 0.000 0.909 111 R CB 2.054 32.199 30.300 -0.258 0.000 1.243 111 R HN 0.072 nan 8.270 nan 0.000 0.455 112 G N 2.128 110.773 108.800 -0.258 0.000 2.400 112 G HA2 0.580 4.543 3.960 0.006 0.000 0.333 112 G HA3 0.580 4.543 3.960 0.006 0.000 0.333 112 G C -1.648 173.064 174.900 -0.314 0.000 1.143 112 G CA -0.241 44.776 45.100 -0.140 0.000 0.914 112 G HN 0.372 nan 8.290 nan 0.000 0.480 113 Y N -0.033 120.296 120.300 0.048 0.000 2.446 113 Y HA 0.667 5.220 4.550 0.005 0.000 0.345 113 Y C -0.277 175.620 175.900 -0.005 0.000 0.984 113 Y CA -0.987 57.124 58.100 0.018 0.000 1.058 113 Y CB 2.787 41.256 38.460 0.015 0.000 1.220 113 Y HN 0.497 nan 8.280 nan 0.000 0.455 114 L N 4.938 126.222 121.223 0.101 0.000 2.661 114 L HA 0.443 4.786 4.340 0.006 0.000 0.263 114 L C -1.627 175.244 176.870 0.002 0.000 0.956 114 L CA -0.237 54.582 54.840 -0.035 0.000 0.918 114 L CB 1.319 43.316 42.059 -0.104 0.000 1.280 114 L HN 0.756 nan 8.230 nan 0.000 0.416 115 Q N 3.315 123.023 119.800 -0.153 0.000 2.377 115 Q HA 0.612 4.956 4.340 0.006 0.000 0.279 115 Q C -1.792 174.071 176.000 -0.228 0.000 1.049 115 Q CA -0.740 55.047 55.803 -0.027 0.000 0.825 115 Q CB 2.366 31.154 28.738 0.083 0.000 1.401 115 Q HN 0.442 nan 8.270 nan 0.000 0.404 116 F N 0.392 120.485 119.950 0.239 0.000 2.561 116 F HA 0.855 5.385 4.527 0.006 0.000 0.321 116 F C -0.236 175.732 175.800 0.281 0.000 1.065 116 F CA -0.782 57.375 58.000 0.263 0.000 0.934 116 F CB 2.485 41.666 39.000 0.303 0.000 1.215 116 F HN 0.799 nan 8.300 nan 0.000 0.471 117 A N 1.794 124.881 122.820 0.445 0.000 2.393 117 A HA 0.686 5.009 4.320 0.006 0.000 0.306 117 A C -2.366 175.441 177.584 0.371 0.000 1.050 117 A CA -0.599 51.658 52.037 0.367 0.000 0.724 117 A CB 1.098 20.247 19.000 0.248 0.000 1.248 117 A HN 0.654 nan 8.150 nan 0.000 0.424 118 Y N 1.647 122.043 120.300 0.161 0.000 2.341 118 Y HA 0.455 5.009 4.550 0.006 0.000 0.338 118 Y C 0.460 176.375 175.900 0.025 0.000 0.965 118 Y CA -0.915 57.208 58.100 0.039 0.000 1.108 118 Y CB 1.100 39.499 38.460 -0.102 0.000 1.180 118 Y HN 0.925 nan 8.280 nan 0.000 0.458 119 E N 3.633 123.626 120.200 -0.344 0.000 2.791 119 E HA -0.247 4.107 4.350 0.006 0.000 0.271 119 E C 1.043 177.581 176.600 -0.103 0.000 1.044 119 E CA 1.236 57.438 56.400 -0.330 0.000 0.814 119 E CB -1.719 27.659 29.700 -0.536 0.000 1.400 119 E HN 1.353 nan 8.360 nan 0.000 0.423 120 G N 0.251 109.054 108.800 0.005 0.000 2.175 120 G HA2 -0.365 3.599 3.960 0.006 0.000 0.244 120 G HA3 -0.365 3.599 3.960 0.006 0.000 0.244 120 G C 0.240 175.179 174.900 0.065 0.000 0.982 120 G CA 0.585 45.711 45.100 0.044 0.000 0.641 120 G HN 0.565 nan 8.290 nan 0.000 0.527 121 R N 0.060 120.607 120.500 0.078 0.000 2.803 121 R HA 0.635 4.978 4.340 0.006 0.000 0.276 121 R C -1.109 175.297 176.300 0.176 0.000 0.978 121 R CA -0.951 55.212 56.100 0.104 0.000 0.939 121 R CB 1.237 31.583 30.300 0.076 0.000 1.179 121 R HN -0.042 nan 8.270 nan 0.000 0.472 122 D N 1.242 121.742 120.400 0.166 0.000 2.629 122 D HA -0.123 4.521 4.640 0.006 0.000 0.228 122 D C -0.295 176.176 176.300 0.286 0.000 1.127 122 D CA 0.800 54.922 54.000 0.204 0.000 0.855 122 D CB 0.344 41.230 40.800 0.143 0.000 1.180 122 D HN 0.568 nan 8.370 nan 0.000 0.484 123 Y N 2.376 122.795 120.300 0.198 0.000 2.808 123 Y HA 0.392 4.946 4.550 0.006 0.000 0.244 123 Y C 0.142 176.124 175.900 0.136 0.000 1.033 123 Y CA -0.052 58.163 58.100 0.192 0.000 1.415 123 Y CB 0.619 39.220 38.460 0.236 0.000 1.420 123 Y HN 0.418 nan 8.280 nan 0.000 0.484 124 I N 0.895 121.648 120.570 0.304 0.000 2.722 124 I HA 0.678 4.851 4.170 0.006 0.000 0.295 124 I C -1.683 174.696 176.117 0.436 0.000 1.161 124 I CA -1.005 60.420 61.300 0.209 0.000 1.032 124 I CB 2.014 40.005 38.000 -0.016 0.000 1.244 124 I HN 0.222 nan 8.210 nan 0.000 0.421 125 A N 6.273 129.335 122.820 0.403 0.000 2.401 125 A HA 0.721 5.044 4.320 0.006 0.000 0.310 125 A C -1.690 176.172 177.584 0.465 0.000 1.075 125 A CA -0.552 51.719 52.037 0.391 0.000 0.746 125 A CB 1.670 20.805 19.000 0.226 0.000 1.277 125 A HN 0.626 nan 8.150 nan 0.000 0.425 126 L N 2.021 123.427 121.223 0.305 0.000 2.305 126 L HA 0.348 4.691 4.340 0.006 0.000 0.281 126 L C -0.088 176.729 176.870 -0.089 0.000 1.085 126 L CA -0.199 54.586 54.840 -0.092 0.000 0.813 126 L CB 0.319 42.226 42.059 -0.252 0.000 1.157 126 L HN 0.706 nan 8.230 nan 0.000 0.436 127 N N 3.037 121.646 118.700 -0.152 0.000 2.399 127 N HA -0.002 4.741 4.740 0.006 0.000 0.250 127 N C 0.731 176.159 175.510 -0.136 0.000 1.272 127 N CA -0.134 52.854 53.050 -0.103 0.000 0.928 127 N CB 0.394 38.829 38.487 -0.087 0.000 1.158 127 N HN 0.674 nan 8.380 nan 0.000 0.463 128 E N 0.090 120.220 120.200 -0.117 0.000 2.267 128 E HA -0.222 4.131 4.350 0.006 0.000 0.197 128 E C 0.368 176.893 176.600 -0.125 0.000 0.998 128 E CA 1.007 57.322 56.400 -0.143 0.000 0.830 128 E CB 0.108 29.736 29.700 -0.120 0.000 0.751 128 E HN 0.559 nan 8.360 nan 0.000 0.491 129 D N 0.083 120.418 120.400 -0.108 0.000 2.312 129 D HA -0.185 4.458 4.640 0.006 0.000 0.211 129 D C 1.150 177.384 176.300 -0.110 0.000 0.964 129 D CA 0.453 54.396 54.000 -0.094 0.000 0.877 129 D CB -0.333 40.421 40.800 -0.077 0.000 0.924 129 D HN 0.352 nan 8.370 nan 0.000 0.515 130 L N -1.708 119.425 121.223 -0.151 0.000 4.232 130 L HA -0.293 4.051 4.340 0.006 0.000 0.415 130 L C 1.071 177.828 176.870 -0.189 0.000 1.168 130 L CA 0.901 55.641 54.840 -0.167 0.000 0.966 130 L CB -1.821 40.181 42.059 -0.095 0.000 2.052 130 L HN 0.158 nan 8.230 nan 0.000 0.887 131 K N -1.019 119.250 120.400 -0.218 0.000 2.493 131 K HA 0.168 4.491 4.320 0.006 0.000 0.201 131 K C 0.903 177.343 176.600 -0.267 0.000 1.355 131 K CA 0.940 57.119 56.287 -0.180 0.000 0.953 131 K CB 0.798 33.247 32.500 -0.085 0.000 1.316 131 K HN 0.439 nan 8.250 nan 0.000 0.522 132 T N -1.324 113.062 114.554 -0.281 0.000 2.945 132 T HA 0.499 4.853 4.350 0.006 0.000 0.286 132 T C -0.838 173.655 174.700 -0.345 0.000 1.025 132 T CA -0.784 61.188 62.100 -0.214 0.000 1.039 132 T CB 1.054 69.888 68.868 -0.056 0.000 1.068 132 T HN 0.082 nan 8.240 nan 0.000 0.497 133 W N 0.271 121.627 121.300 0.093 0.000 2.666 133 W HA 0.548 5.211 4.660 0.005 0.000 0.334 133 W C -0.314 176.231 176.519 0.043 0.000 1.051 133 W CA -0.778 56.625 57.345 0.097 0.000 1.224 133 W CB 1.912 31.449 29.460 0.128 0.000 1.405 133 W HN 0.580 nan 8.180 nan 0.000 0.513 134 T N 2.594 117.316 114.554 0.279 0.000 2.770 134 T HA 0.627 4.980 4.350 0.006 0.000 0.283 134 T C -0.213 174.552 174.700 0.109 0.000 0.988 134 T CA -0.478 61.711 62.100 0.148 0.000 0.957 134 T CB 0.903 69.831 68.868 0.100 0.000 0.930 134 T HN 0.485 nan 8.240 nan 0.000 0.443 135 A N 2.107 124.935 122.820 0.012 0.000 2.290 135 A HA 0.750 5.073 4.320 0.006 0.000 0.310 135 A C 1.309 178.837 177.584 -0.093 0.000 1.202 135 A CA -0.550 51.419 52.037 -0.113 0.000 0.837 135 A CB 0.527 19.398 19.000 -0.216 0.000 1.139 135 A HN 0.961 nan 8.150 nan 0.000 0.509 136 A N 1.984 124.739 122.820 -0.109 0.000 1.970 136 A HA 0.305 4.628 4.320 0.006 0.000 0.216 136 A C 0.690 178.252 177.584 -0.037 0.000 1.170 136 A CA 1.716 53.733 52.037 -0.032 0.000 0.645 136 A CB -0.316 18.703 19.000 0.032 0.000 0.816 136 A HN 0.933 nan 8.150 nan 0.000 0.447 137 D N -4.311 116.029 120.400 -0.100 0.000 2.812 137 D HA 0.260 4.903 4.640 0.006 0.000 0.318 137 D C 0.664 176.869 176.300 -0.159 0.000 1.234 137 D CA -0.609 53.350 54.000 -0.069 0.000 0.989 137 D CB -0.060 40.767 40.800 0.045 0.000 1.442 137 D HN -0.104 nan 8.370 nan 0.000 0.537 138 M N -0.231 119.287 119.600 -0.137 0.000 2.159 138 M HA -0.064 4.420 4.480 0.006 0.000 0.263 138 M C 1.773 177.886 176.300 -0.311 0.000 1.063 138 M CA 2.103 57.291 55.300 -0.188 0.000 1.110 138 M CB -0.256 32.261 32.600 -0.138 0.000 1.374 138 M HN 0.616 nan 8.290 nan 0.000 0.411 139 A N -0.110 122.468 122.820 -0.404 0.000 1.898 139 A HA -0.015 4.308 4.320 0.006 0.000 0.216 139 A C 2.187 179.394 177.584 -0.627 0.000 1.181 139 A CA 1.644 53.330 52.037 -0.584 0.000 0.620 139 A CB -0.954 17.488 19.000 -0.930 0.000 0.819 139 A HN 0.590 nan 8.150 nan 0.000 0.442 140 A N -1.391 121.021 122.820 -0.679 0.000 2.121 140 A HA -0.121 4.203 4.320 0.006 0.000 0.218 140 A C 2.043 179.235 177.584 -0.654 0.000 1.154 140 A CA 1.358 52.783 52.037 -1.021 0.000 0.679 140 A CB -0.369 17.813 19.000 -1.363 0.000 0.795 140 A HN 0.490 nan 8.150 nan 0.000 0.458 141 Q N -0.167 119.348 119.800 -0.476 0.000 2.119 141 Q HA -0.119 4.225 4.340 0.006 0.000 0.201 141 Q C 2.034 177.806 176.000 -0.379 0.000 0.972 141 Q CA 1.342 56.935 55.803 -0.350 0.000 0.847 141 Q CB -0.322 28.267 28.738 -0.249 0.000 0.903 141 Q HN 0.813 nan 8.270 nan 0.000 0.433 142 I N 0.193 120.473 120.570 -0.483 0.000 2.163 142 I HA -0.306 3.868 4.170 0.006 0.000 0.243 142 I C 2.224 178.038 176.117 -0.504 0.000 1.085 142 I CA 1.518 62.517 61.300 -0.501 0.000 1.347 142 I CB -0.668 36.884 38.000 -0.746 0.000 1.044 142 I HN 0.127 nan 8.210 nan 0.000 0.408 143 T N 0.428 114.591 114.554 -0.651 0.000 2.684 143 T HA -0.232 4.121 4.350 0.006 0.000 0.267 143 T C 2.018 176.204 174.700 -0.857 0.000 1.036 143 T CA 1.446 63.067 62.100 -0.799 0.000 1.148 143 T CB -0.359 67.983 68.868 -0.878 0.000 0.863 143 T HN 0.311 nan 8.240 nan 0.000 0.436 144 R N 0.956 121.072 120.500 -0.640 0.000 2.094 144 R HA -0.130 4.213 4.340 0.006 0.000 0.239 144 R C 2.526 178.706 176.300 -0.200 0.000 1.137 144 R CA 1.420 57.267 56.100 -0.422 0.000 0.943 144 R CB -0.087 30.079 30.300 -0.223 0.000 0.850 144 R HN 0.275 nan 8.270 nan 0.000 0.433 145 R N 0.567 120.967 120.500 -0.167 0.000 2.115 145 R HA -0.086 4.258 4.340 0.006 0.000 0.230 145 R C 2.223 178.510 176.300 -0.022 0.000 1.111 145 R CA 1.048 57.111 56.100 -0.063 0.000 0.976 145 R CB -0.320 29.933 30.300 -0.079 0.000 0.870 145 R HN 0.306 nan 8.270 nan 0.000 0.445 146 K N -0.483 119.872 120.400 -0.076 0.000 2.097 146 K HA -0.136 4.187 4.320 0.006 0.000 0.206 146 K C 1.613 178.355 176.600 0.237 0.000 1.049 146 K CA 1.088 57.397 56.287 0.037 0.000 0.933 146 K CB 0.019 32.510 32.500 -0.014 0.000 0.717 146 K HN 0.170 nan 8.250 nan 0.000 0.442 147 W N 1.098 122.326 121.300 -0.119 0.000 2.863 147 W HA 0.088 4.751 4.660 0.006 0.000 0.258 147 W C 1.448 178.034 176.519 0.112 0.000 1.298 147 W CA 0.069 57.363 57.345 -0.084 0.000 1.451 147 W CB -0.127 29.074 29.460 -0.431 0.000 1.107 147 W HN 0.144 nan 8.180 nan 0.000 0.641 148 E N -0.052 120.339 120.200 0.317 0.000 2.076 148 E HA -0.202 4.152 4.350 0.006 0.000 0.190 148 E C 2.076 178.793 176.600 0.195 0.000 0.979 148 E CA 1.035 57.612 56.400 0.295 0.000 0.807 148 E CB -0.298 29.539 29.700 0.228 0.000 0.761 148 E HN 0.190 nan 8.360 nan 0.000 0.454 149 Q N 0.862 120.750 119.800 0.147 0.000 2.061 149 Q HA -0.163 4.180 4.340 0.006 0.000 0.204 149 Q C 1.939 178.000 176.000 0.102 0.000 0.984 149 Q CA 2.143 58.008 55.803 0.103 0.000 0.846 149 Q CB -0.060 28.724 28.738 0.077 0.000 0.902 149 Q HN 0.260 nan 8.270 nan 0.000 0.421 150 S N -1.305 114.468 115.700 0.122 0.000 2.575 150 S HA 0.251 4.725 4.470 0.006 0.000 0.215 150 S C 1.020 175.671 174.600 0.084 0.000 0.966 150 S CA 0.390 58.641 58.200 0.086 0.000 0.911 150 S CB 0.260 63.502 63.200 0.070 0.000 0.780 150 S HN 0.652 nan 8.310 nan 0.000 0.514 151 G N 1.200 110.088 108.800 0.145 0.000 2.350 151 G HA2 -0.137 3.826 3.960 0.006 0.000 0.298 151 G HA3 -0.137 3.826 3.960 0.006 0.000 0.298 151 G C 0.790 175.779 174.900 0.149 0.000 1.037 151 G CA 0.164 45.362 45.100 0.163 0.000 1.074 151 G HN 1.047 nan 8.290 nan 0.000 0.511 152 A N -0.083 122.852 122.820 0.193 0.000 2.014 152 A HA 0.405 4.729 4.320 0.006 0.000 0.218 152 A C 2.790 180.592 177.584 0.364 0.000 1.163 152 A CA 1.958 54.055 52.037 0.100 0.000 0.652 152 A CB -0.503 18.364 19.000 -0.222 0.000 0.808 152 A HN 1.949 nan 8.150 nan 0.000 0.449 153 A N 0.106 123.264 122.820 0.564 0.000 1.948 153 A HA -0.226 4.097 4.320 0.006 0.000 0.220 153 A C 1.890 179.587 177.584 0.188 0.000 1.177 153 A CA 1.792 54.044 52.037 0.360 0.000 0.636 153 A CB -0.490 18.550 19.000 0.066 0.000 0.815 153 A HN 0.653 nan 8.150 nan 0.000 0.449 154 E N -1.744 118.538 120.200 0.137 0.000 2.106 154 E HA -0.206 4.148 4.350 0.006 0.000 0.192 154 E C 1.924 178.556 176.600 0.052 0.000 0.984 154 E CA 1.238 57.682 56.400 0.074 0.000 0.806 154 E CB -0.239 29.498 29.700 0.062 0.000 0.750 154 E HN 0.906 nan 8.360 nan 0.000 0.458 155 H N -0.381 118.638 119.070 -0.085 0.000 2.357 155 H HA -0.154 4.405 4.556 0.006 0.000 0.301 155 H C 1.467 176.701 175.328 -0.157 0.000 1.082 155 H CA 1.741 57.674 56.048 -0.193 0.000 1.342 155 H CB -0.099 29.431 29.762 -0.385 0.000 1.389 155 H HN 0.153 nan 8.280 nan 0.000 0.511 156 Y N 0.661 120.964 120.300 0.005 0.000 2.263 156 Y HA -0.071 4.483 4.550 0.006 0.000 0.292 156 Y C 2.687 178.595 175.900 0.014 0.000 1.130 156 Y CA 1.303 59.400 58.100 -0.004 0.000 1.179 156 Y CB -0.314 38.207 38.460 0.101 0.000 0.998 156 Y HN 0.195 nan 8.280 nan 0.000 0.532 157 K N 0.503 120.979 120.400 0.127 0.000 2.063 157 K HA -0.197 4.127 4.320 0.006 0.000 0.208 157 K C 2.279 178.888 176.600 0.017 0.000 1.048 157 K CA 1.225 57.543 56.287 0.051 0.000 0.928 157 K CB -0.284 32.227 32.500 0.018 0.000 0.713 157 K HN 0.265 nan 8.250 nan 0.000 0.442 158 A N 0.381 123.190 122.820 -0.018 0.000 1.902 158 A HA -0.197 4.126 4.320 0.006 0.000 0.217 158 A C 2.063 179.625 177.584 -0.036 0.000 1.181 158 A CA 1.478 53.491 52.037 -0.041 0.000 0.623 158 A CB -0.919 18.042 19.000 -0.064 0.000 0.818 158 A HN 0.599 nan 8.150 nan 0.000 0.443 159 Y N 0.662 120.861 120.300 -0.168 0.000 2.114 159 Y HA -0.182 4.372 4.550 0.005 0.000 0.284 159 Y C 1.925 177.810 175.900 -0.023 0.000 1.143 159 Y CA 2.050 60.083 58.100 -0.113 0.000 1.135 159 Y CB -0.366 38.006 38.460 -0.146 0.000 0.980 159 Y HN 0.200 nan 8.280 nan 0.000 0.499 160 L N 0.018 121.255 121.223 0.023 0.000 2.131 160 L HA -0.178 4.166 4.340 0.006 0.000 0.210 160 L C 2.078 178.885 176.870 -0.106 0.000 1.092 160 L CA 1.739 56.557 54.840 -0.036 0.000 0.759 160 L CB -0.442 41.679 42.059 0.103 0.000 0.903 160 L HN 0.298 nan 8.230 nan 0.000 0.435 161 E N -0.667 119.484 120.200 -0.081 0.000 2.400 161 E HA 0.023 4.377 4.350 0.006 0.000 0.195 161 E C 1.732 178.274 176.600 -0.096 0.000 1.012 161 E CA 0.448 56.804 56.400 -0.072 0.000 0.875 161 E CB 0.266 29.942 29.700 -0.040 0.000 0.859 161 E HN 0.505 nan 8.360 nan 0.000 0.498 162 G N 1.013 109.736 108.800 -0.129 0.000 2.601 162 G HA2 -0.071 3.892 3.960 0.006 0.000 0.214 162 G HA3 -0.071 3.892 3.960 0.006 0.000 0.214 162 G C 1.070 175.884 174.900 -0.143 0.000 2.067 162 G CA -0.162 44.873 45.100 -0.109 0.000 0.774 162 G HN -0.009 nan 8.290 nan 0.000 0.729 163 E N -0.492 119.624 120.200 -0.141 0.000 2.097 163 E HA -0.199 4.154 4.350 0.006 0.000 0.196 163 E C 2.466 178.982 176.600 -0.139 0.000 1.000 163 E CA 1.180 57.566 56.400 -0.023 0.000 0.804 163 E CB -0.295 29.422 29.700 0.028 0.000 0.740 163 E HN 0.326 nan 8.360 nan 0.000 0.454 164 c N 0.379 118.629 118.600 -0.583 0.000 2.393 164 c HA -0.156 4.418 4.570 0.006 0.000 0.276 164 c C 2.740 176.724 174.090 -0.177 0.000 1.215 164 c CA 0.963 57.036 56.329 -0.427 0.000 1.743 164 c CB -0.819 41.363 42.510 -0.547 0.000 2.044 164 c HN 0.221 nan 8.230 nan 0.000 0.464 165 V N 0.396 120.165 119.914 -0.242 0.000 2.270 165 V HA -0.190 3.934 4.120 0.006 0.000 0.245 165 V C 2.362 178.084 176.094 -0.621 0.000 1.043 165 V CA 2.481 64.569 62.300 -0.353 0.000 1.014 165 V CB -0.816 30.843 31.823 -0.272 0.000 0.645 165 V HN 0.586 nan 8.190 nan 0.000 0.447 166 E N -1.488 118.474 120.200 -0.395 0.000 2.208 166 E HA -0.197 4.156 4.350 0.006 0.000 0.193 166 E C 1.956 178.349 176.600 -0.344 0.000 0.988 166 E CA 1.260 57.440 56.400 -0.368 0.000 0.828 166 E CB -0.126 29.446 29.700 -0.213 0.000 0.763 166 E HN 0.721 nan 8.360 nan 0.000 0.478 167 W N -0.032 121.082 121.300 -0.309 0.000 2.576 167 W HA 0.043 4.706 4.660 0.005 0.000 0.275 167 W C 1.895 178.055 176.519 -0.598 0.000 1.241 167 W CA -0.119 56.966 57.345 -0.433 0.000 1.328 167 W CB -0.137 29.141 29.460 -0.305 0.000 1.092 167 W HN 0.101 nan 8.180 nan 0.000 0.586 168 L N -0.026 121.143 121.223 -0.090 0.000 2.083 168 L HA -0.198 4.145 4.340 0.006 0.000 0.209 168 L C 2.127 178.932 176.870 -0.108 0.000 1.083 168 L CA 2.151 56.973 54.840 -0.031 0.000 0.752 168 L CB -1.178 40.861 42.059 -0.033 0.000 0.899 168 L HN 0.149 nan 8.230 nan 0.000 0.433 169 H N -1.181 117.771 119.070 -0.197 0.000 2.319 169 H HA -0.223 4.336 4.556 0.005 0.000 0.299 169 H C 2.297 177.587 175.328 -0.064 0.000 1.092 169 H CA 1.205 57.200 56.048 -0.089 0.000 1.302 169 H CB 0.042 29.863 29.762 0.098 0.000 1.373 169 H HN 0.266 nan 8.280 nan 0.000 0.497 170 R N 0.918 121.364 120.500 -0.090 0.000 2.091 170 R HA -0.185 4.159 4.340 0.006 0.000 0.238 170 R C 1.633 177.902 176.300 -0.052 0.000 1.136 170 R CA 1.627 57.618 56.100 -0.181 0.000 0.959 170 R CB -0.662 29.361 30.300 -0.462 0.000 0.856 170 R HN 0.296 nan 8.270 nan 0.000 0.437 171 Y N 0.474 120.802 120.300 0.046 0.000 2.242 171 Y HA 0.002 4.555 4.550 0.006 0.000 0.291 171 Y C 2.057 177.780 175.900 -0.295 0.000 1.137 171 Y CA 0.734 58.827 58.100 -0.011 0.000 1.181 171 Y CB -0.514 37.945 38.460 -0.002 0.000 0.989 171 Y HN 0.015 nan 8.280 nan 0.000 0.527 172 L N -0.370 120.786 121.223 -0.113 0.000 2.201 172 L HA -0.192 4.151 4.340 0.006 0.000 0.212 172 L C 2.148 178.962 176.870 -0.093 0.000 1.105 172 L CA 1.255 55.963 54.840 -0.220 0.000 0.775 172 L CB -0.341 41.482 42.059 -0.393 0.000 0.913 172 L HN 0.145 nan 8.230 nan 0.000 0.440 173 K N -0.188 120.217 120.400 0.008 0.000 2.031 173 K HA -0.087 4.236 4.320 0.006 0.000 0.205 173 K C 1.780 178.358 176.600 -0.036 0.000 1.049 173 K CA 1.258 57.556 56.287 0.017 0.000 0.939 173 K CB -0.095 32.423 32.500 0.030 0.000 0.717 173 K HN 0.181 nan 8.250 nan 0.000 0.438 174 N N -0.077 118.608 118.700 -0.026 0.000 2.381 174 N HA -0.055 4.689 4.740 0.006 0.000 0.182 174 N C 0.761 176.229 175.510 -0.070 0.000 1.025 174 N CA 1.036 54.113 53.050 0.045 0.000 0.888 174 N CB 0.226 38.864 38.487 0.252 0.000 0.965 174 N HN 0.240 nan 8.380 nan 0.000 0.438 175 G N -0.473 108.055 108.800 -0.453 0.000 4.951 175 G HA2 0.080 4.044 3.960 0.006 0.000 0.282 175 G HA3 0.080 4.044 3.960 0.006 0.000 0.282 175 G C 0.585 175.215 174.900 -0.450 0.000 1.301 175 G CA -0.435 44.209 45.100 -0.759 0.000 0.975 175 G HN 0.014 nan 8.290 nan 0.000 0.589 176 N N 1.411 119.990 118.700 -0.201 0.000 2.120 176 N HA -0.122 4.621 4.740 0.006 0.000 0.188 176 N C 2.453 177.932 175.510 -0.051 0.000 1.024 176 N CA 1.253 54.248 53.050 -0.091 0.000 0.852 176 N CB 0.161 38.628 38.487 -0.034 0.000 1.003 176 N HN 0.409 nan 8.380 nan 0.000 0.424 177 A N -0.071 122.726 122.820 -0.038 0.000 2.172 177 A HA -0.062 4.261 4.320 0.006 0.000 0.216 177 A C 1.909 179.499 177.584 0.010 0.000 1.154 177 A CA 1.891 53.931 52.037 0.004 0.000 0.701 177 A CB -0.244 18.771 19.000 0.026 0.000 0.789 177 A HN 0.512 nan 8.150 nan 0.000 0.465 178 T N -4.373 110.168 114.554 -0.023 0.000 3.057 178 T HA 0.206 4.559 4.350 0.006 0.000 0.254 178 T C 1.367 176.074 174.700 0.011 0.000 0.965 178 T CA 0.267 62.368 62.100 0.001 0.000 0.978 178 T CB -0.246 68.679 68.868 0.095 0.000 1.169 178 T HN 0.046 nan 8.240 nan 0.000 0.489 179 L N 1.042 122.236 121.223 -0.048 0.000 2.095 179 L HA 0.414 4.757 4.340 0.006 0.000 0.204 179 L C 2.211 179.169 176.870 0.147 0.000 1.080 179 L CA 1.162 56.032 54.840 0.050 0.000 0.759 179 L CB -0.985 40.996 42.059 -0.129 0.000 0.914 179 L HN 0.250 nan 8.230 nan 0.000 0.439 180 L N -0.590 120.687 121.223 0.089 0.000 2.418 180 L HA -0.000 4.343 4.340 0.006 0.000 0.218 180 L C 1.603 178.559 176.870 0.144 0.000 1.125 180 L CA 0.218 55.134 54.840 0.125 0.000 0.835 180 L CB -0.079 42.037 42.059 0.095 0.000 0.953 180 L HN 0.162 nan 8.230 nan 0.000 0.454 181 R N -0.178 120.408 120.500 0.143 0.000 2.698 181 R HA 0.041 4.384 4.340 0.006 0.000 0.266 181 R C -0.636 175.820 176.300 0.261 0.000 1.026 181 R CA 0.395 56.586 56.100 0.152 0.000 1.102 181 R CB 0.508 30.859 30.300 0.086 0.000 0.978 181 R HN -0.035 nan 8.270 nan 0.000 0.436 182 T N 2.700 117.391 114.554 0.228 0.000 2.863 182 T HA 0.284 4.637 4.350 0.006 0.000 0.285 182 T C -1.501 173.360 174.700 0.269 0.000 1.009 182 T CA -0.696 61.578 62.100 0.289 0.000 0.989 182 T CB 1.238 70.233 68.868 0.212 0.000 1.004 182 T HN 0.583 nan 8.240 nan 0.000 0.455 183 D N 2.076 122.685 120.400 0.348 0.000 2.549 183 D HA 0.351 4.995 4.640 0.006 0.000 0.251 183 D C -0.435 176.005 176.300 0.234 0.000 1.153 183 D CA -0.316 53.839 54.000 0.258 0.000 0.861 183 D CB 1.812 42.762 40.800 0.250 0.000 1.207 183 D HN 0.347 nan 8.370 nan 0.000 0.543 184 S N 2.568 118.363 115.700 0.159 0.000 2.564 184 S HA 0.320 4.794 4.470 0.006 0.000 0.278 184 S C -2.297 172.340 174.600 0.061 0.000 1.333 184 S CA -0.945 57.310 58.200 0.092 0.000 1.048 184 S CB 0.698 63.953 63.200 0.091 0.000 0.900 184 S HN 0.264 nan 8.310 nan 0.000 0.505 185 P HA 0.242 nan 4.420 nan 0.000 0.276 185 P C -0.961 176.393 177.300 0.090 0.000 1.253 185 P CA -0.384 62.762 63.100 0.077 0.000 0.766 185 P CB 0.172 31.805 31.700 -0.112 0.000 0.845 186 K N 2.548 123.033 120.400 0.143 0.000 2.310 186 K HA 0.538 4.861 4.320 0.006 0.000 0.290 186 K C 0.105 176.820 176.600 0.191 0.000 1.077 186 K CA -0.312 56.057 56.287 0.137 0.000 0.922 186 K CB 0.624 33.200 32.500 0.127 0.000 1.057 186 K HN 0.423 nan 8.250 nan 0.000 0.479 187 A N 4.092 127.004 122.820 0.153 0.000 2.317 187 A HA 0.472 4.796 4.320 0.006 0.000 0.327 187 A C -0.783 176.933 177.584 0.221 0.000 1.178 187 A CA -0.689 51.443 52.037 0.158 0.000 0.817 187 A CB 0.497 19.530 19.000 0.054 0.000 1.189 187 A HN 0.887 nan 8.150 nan 0.000 0.489 188 H N -0.617 118.570 119.070 0.195 0.000 2.977 188 H HA 0.777 5.337 4.556 0.006 0.000 0.350 188 H C -2.038 173.491 175.328 0.334 0.000 1.238 188 H CA -1.109 55.058 56.048 0.199 0.000 1.124 188 H CB 1.200 31.040 29.762 0.130 0.000 1.866 188 H HN 0.401 nan 8.280 nan 0.000 0.550 189 V N 1.843 121.999 119.914 0.402 0.000 2.540 189 V HA 0.361 4.485 4.120 0.006 0.000 0.302 189 V C 0.247 176.662 176.094 0.535 0.000 1.035 189 V CA -0.450 62.120 62.300 0.450 0.000 0.873 189 V CB 1.697 33.797 31.823 0.462 0.000 0.992 189 V HN 1.066 nan 8.190 nan 0.000 0.428 190 T N 0.740 115.550 114.554 0.427 0.000 2.952 190 T HA 0.691 5.045 4.350 0.006 0.000 0.286 190 T C -0.769 173.747 174.700 -0.307 0.000 1.024 190 T CA -0.663 61.525 62.100 0.147 0.000 1.029 190 T CB 1.738 70.778 68.868 0.286 0.000 1.094 190 T HN 0.792 nan 8.240 nan 0.000 0.515 191 H N 0.019 118.522 119.070 -0.944 0.000 2.823 191 H HA 0.468 5.028 4.556 0.006 0.000 0.332 191 H C -1.410 173.333 175.328 -0.974 0.000 0.980 191 H CA -0.629 54.745 56.048 -1.123 0.000 1.286 191 H CB 0.658 29.232 29.762 -1.980 0.000 1.541 191 H HN 0.874 nan 8.280 nan 0.000 0.521 192 H N 6.017 124.786 119.070 -0.502 0.000 2.854 192 H HA 0.235 4.794 4.556 0.005 0.000 0.275 192 H C -2.529 172.596 175.328 -0.339 0.000 1.198 192 H CA -2.013 53.854 56.048 -0.301 0.000 1.489 192 H CB 0.781 30.419 29.762 -0.207 0.000 1.519 192 H HN 0.533 nan 8.280 nan 0.000 0.503 193 P HA -0.002 nan 4.420 nan 0.000 0.267 193 P C -0.070 177.172 177.300 -0.097 0.000 1.200 193 P CA 0.090 63.090 63.100 -0.167 0.000 0.772 193 P CB 1.609 33.272 31.700 -0.062 0.000 0.855 194 R N 0.513 120.953 120.500 -0.100 0.000 3.176 194 R HA 0.629 4.972 4.340 0.006 0.000 0.247 194 R C -0.642 175.623 176.300 -0.059 0.000 1.382 194 R CA -0.881 55.174 56.100 -0.076 0.000 1.040 194 R CB 0.067 30.312 30.300 -0.091 0.000 1.426 194 R HN 0.376 nan 8.270 nan 0.000 0.485 195 S N -0.155 115.513 115.700 -0.052 0.000 2.465 195 S HA 0.350 4.823 4.470 0.006 0.000 0.279 195 S C 0.021 174.596 174.600 -0.041 0.000 1.201 195 S CA -0.481 57.696 58.200 -0.039 0.000 1.053 195 S CB 0.968 64.148 63.200 -0.033 0.000 0.953 195 S HN 0.816 nan 8.310 nan 0.000 0.488 196 K N 1.328 121.708 120.400 -0.033 0.000 3.428 196 K HA -0.076 4.248 4.320 0.006 0.000 0.220 196 K C 0.802 177.386 176.600 -0.027 0.000 1.061 196 K CA 0.461 56.731 56.287 -0.029 0.000 0.949 196 K CB -1.602 30.878 32.500 -0.033 0.000 1.586 196 K HN 1.478 nan 8.250 nan 0.000 0.651 197 G N 1.307 110.087 108.800 -0.032 0.000 2.148 197 G HA2 -0.220 3.743 3.960 0.006 0.000 0.203 197 G HA3 -0.220 3.743 3.960 0.006 0.000 0.203 197 G C -0.350 174.520 174.900 -0.049 0.000 0.993 197 G CA 0.407 45.490 45.100 -0.028 0.000 0.661 197 G HN 0.269 nan 8.290 nan 0.000 0.518 198 E N -0.521 119.635 120.200 -0.073 0.000 2.283 198 E HA 0.635 4.988 4.350 0.006 0.000 0.267 198 E C -0.155 176.347 176.600 -0.163 0.000 1.045 198 E CA -0.694 55.638 56.400 -0.113 0.000 0.884 198 E CB 2.318 31.952 29.700 -0.110 0.000 1.106 198 E HN 0.193 nan 8.360 nan 0.000 0.408 199 V N 1.146 120.917 119.914 -0.239 0.000 2.789 199 V HA 0.264 4.388 4.120 0.006 0.000 0.311 199 V C -0.362 175.508 176.094 -0.375 0.000 1.073 199 V CA -1.007 61.078 62.300 -0.358 0.000 0.921 199 V CB 2.121 33.622 31.823 -0.537 0.000 1.009 199 V HN 0.673 nan 8.190 nan 0.000 0.426 200 T N 5.553 119.902 114.554 -0.343 0.000 2.747 200 T HA 0.500 4.853 4.350 0.006 0.000 0.301 200 T C -0.127 174.368 174.700 -0.341 0.000 0.952 200 T CA -0.125 61.796 62.100 -0.297 0.000 0.983 200 T CB -0.036 68.725 68.868 -0.179 0.000 0.930 200 T HN 0.366 nan 8.240 nan 0.000 0.494 201 L N 4.185 125.154 121.223 -0.424 0.000 2.281 201 L HA 0.497 4.841 4.340 0.006 0.000 0.285 201 L C 0.658 177.458 176.870 -0.117 0.000 1.074 201 L CA -0.488 54.154 54.840 -0.331 0.000 0.817 201 L CB 0.607 42.367 42.059 -0.499 0.000 1.168 201 L HN 0.456 nan 8.230 nan 0.000 0.434 202 R N 3.366 123.916 120.500 0.083 0.000 2.409 202 R HA 0.356 4.700 4.340 0.006 0.000 0.313 202 R C -1.230 175.164 176.300 0.158 0.000 0.953 202 R CA -0.448 55.696 56.100 0.073 0.000 0.849 202 R CB 1.416 31.574 30.300 -0.238 0.000 1.171 202 R HN 0.684 nan 8.270 nan 0.000 0.458 203 c N 6.744 125.491 118.600 0.245 0.000 2.303 203 c HA 0.517 5.091 4.570 0.006 0.000 0.341 203 c C -0.839 173.227 174.090 -0.040 0.000 1.244 203 c CA -0.586 55.800 56.329 0.095 0.000 1.765 203 c CB -0.755 41.669 42.510 -0.143 0.000 2.379 203 c HN 0.881 nan 8.230 nan 0.000 0.530 204 W N 4.439 125.684 121.300 -0.092 0.000 2.469 204 W HA 0.590 5.255 4.660 0.008 0.000 0.320 204 W C 0.043 176.556 176.519 -0.011 0.000 1.086 204 W CA -0.464 56.842 57.345 -0.065 0.000 1.211 204 W CB 1.143 30.361 29.460 -0.404 0.000 1.298 204 W HN 0.884 nan 8.180 nan 0.000 0.525 205 A N 4.739 127.770 122.820 0.351 0.000 2.311 205 A HA 0.856 5.179 4.320 0.006 0.000 0.306 205 A C -1.302 176.621 177.584 0.566 0.000 1.189 205 A CA -0.598 51.641 52.037 0.338 0.000 0.791 205 A CB 0.379 19.453 19.000 0.124 0.000 1.172 205 A HN 0.690 nan 8.150 nan 0.000 0.481 206 L N 1.376 122.878 121.223 0.465 0.000 2.370 206 L HA 0.746 5.090 4.340 0.006 0.000 0.266 206 L C 1.123 178.142 176.870 0.248 0.000 1.002 206 L CA -0.370 54.676 54.840 0.343 0.000 0.818 206 L CB 2.039 44.270 42.059 0.287 0.000 1.325 206 L HN 1.171 nan 8.230 nan 0.000 0.418 207 G N 1.794 110.630 108.800 0.059 0.000 2.273 207 G HA2 -0.291 3.672 3.960 0.006 0.000 0.280 207 G HA3 -0.291 3.672 3.960 0.006 0.000 0.280 207 G C -0.382 174.572 174.900 0.089 0.000 1.047 207 G CA 0.473 45.588 45.100 0.025 0.000 0.869 207 G HN 0.548 nan 8.290 nan 0.000 0.502 208 F N -1.246 118.771 119.950 0.112 0.000 2.450 208 F HA 0.838 5.368 4.527 0.006 0.000 0.332 208 F C -0.287 175.704 175.800 0.319 0.000 1.093 208 F CA -2.870 55.164 58.000 0.057 0.000 1.003 208 F CB 1.264 40.095 39.000 -0.282 0.000 1.151 208 F HN 0.156 nan 8.300 nan 0.000 0.474 209 Y N 4.547 125.095 120.300 0.414 0.000 2.457 209 Y HA 0.569 5.123 4.550 0.006 0.000 0.343 209 Y C -2.774 173.417 175.900 0.484 0.000 0.994 209 Y CA -2.562 55.810 58.100 0.454 0.000 1.031 209 Y CB 2.463 41.107 38.460 0.307 0.000 1.246 209 Y HN 0.531 nan 8.280 nan 0.000 0.449 210 P HA 0.152 nan 4.420 nan 0.000 0.293 210 P C -0.159 177.121 177.300 -0.032 0.000 1.298 210 P CA 0.386 63.109 63.100 -0.629 0.000 0.757 210 P CB 0.841 32.179 31.700 -0.604 0.000 1.262 211 A N -0.995 121.570 122.820 -0.425 0.000 2.014 211 A HA -0.049 4.274 4.320 0.006 0.000 0.218 211 A C 0.759 178.320 177.584 -0.038 0.000 1.163 211 A CA 0.912 52.635 52.037 -0.524 0.000 0.652 211 A CB -1.087 17.165 19.000 -1.247 0.000 0.808 211 A HN 0.483 nan 8.150 nan 0.000 0.449 212 D N -0.173 120.156 120.400 -0.118 0.000 2.450 212 D HA 0.371 5.015 4.640 0.006 0.000 0.247 212 D C -0.480 175.787 176.300 -0.054 0.000 1.162 212 D CA 0.932 54.869 54.000 -0.105 0.000 0.879 212 D CB 1.108 41.810 40.800 -0.163 0.000 1.163 212 D HN 0.381 nan 8.370 nan 0.000 0.472 213 I N 0.332 120.861 120.570 -0.068 0.000 2.947 213 I HA 0.143 4.317 4.170 0.006 0.000 0.301 213 I C -1.389 174.685 176.117 -0.072 0.000 1.453 213 I CA -0.326 60.915 61.300 -0.098 0.000 0.984 213 I CB 2.409 40.182 38.000 -0.378 0.000 1.333 213 I HN 0.161 nan 8.210 nan 0.000 0.475 214 T N 5.981 120.520 114.554 -0.024 0.000 2.928 214 T HA 0.594 4.947 4.350 0.006 0.000 0.296 214 T C -0.973 173.768 174.700 0.069 0.000 1.000 214 T CA -0.437 61.677 62.100 0.023 0.000 0.989 214 T CB 1.362 70.245 68.868 0.025 0.000 1.005 214 T HN 0.286 nan 8.240 nan 0.000 0.442 215 L N 3.566 124.797 121.223 0.013 0.000 2.333 215 L HA 0.783 5.126 4.340 0.006 0.000 0.280 215 L C 0.351 177.219 176.870 -0.003 0.000 1.004 215 L CA -0.676 54.145 54.840 -0.031 0.000 0.820 215 L CB 1.898 43.916 42.059 -0.068 0.000 1.247 215 L HN 0.809 nan 8.230 nan 0.000 0.416 216 T N -2.593 111.935 114.554 -0.042 0.000 2.896 216 T HA 0.605 4.958 4.350 0.006 0.000 0.297 216 T C -0.992 173.637 174.700 -0.117 0.000 1.108 216 T CA -0.828 61.285 62.100 0.022 0.000 1.004 216 T CB 1.561 70.509 68.868 0.133 0.000 1.159 216 T HN 0.396 nan 8.240 nan 0.000 0.499 229 E N 3.040 123.296 120.200 0.093 0.000 2.316 229 E HA 0.417 4.770 4.350 0.006 0.000 0.275 229 E C -1.501 175.158 176.600 0.097 0.000 1.029 229 E CA -0.185 56.281 56.400 0.111 0.000 0.871 229 E CB 0.983 30.802 29.700 0.199 0.000 1.022 229 E HN 0.551 nan 8.360 nan 0.000 0.418 230 L N 6.628 127.813 121.223 -0.064 0.000 2.529 230 L HA 0.240 4.583 4.340 0.006 0.000 0.260 230 L C -1.054 175.613 176.870 -0.338 0.000 0.997 230 L CA -0.779 53.954 54.840 -0.177 0.000 0.885 230 L CB 1.292 43.313 42.059 -0.063 0.000 1.185 230 L HN 0.383 nan 8.230 nan 0.000 0.442 231 V N 0.872 120.364 119.914 -0.703 0.000 2.963 231 V HA 0.431 4.554 4.120 0.006 0.000 0.306 231 V C 0.585 176.456 176.094 -0.372 0.000 1.077 231 V CA -0.568 61.362 62.300 -0.616 0.000 1.124 231 V CB 0.655 31.906 31.823 -0.954 0.000 0.987 231 V HN 0.764 nan 8.190 nan 0.000 0.487 232 E N 1.868 121.931 120.200 -0.228 0.000 2.384 232 E HA 0.248 4.602 4.350 0.006 0.000 0.266 232 E C 0.315 176.859 176.600 -0.093 0.000 1.012 232 E CA 0.250 56.574 56.400 -0.128 0.000 0.901 232 E CB 0.435 30.088 29.700 -0.078 0.000 0.967 232 E HN 0.931 nan 8.360 nan 0.000 0.435 233 T N 4.484 119.020 114.554 -0.030 0.000 2.905 233 T HA 0.105 4.459 4.350 0.006 0.000 0.299 233 T C -0.082 174.674 174.700 0.094 0.000 1.024 233 T CA 0.337 62.474 62.100 0.062 0.000 1.151 233 T CB 0.030 68.947 68.868 0.081 0.000 0.987 233 T HN 0.362 nan 8.240 nan 0.000 0.535 234 R N 3.171 123.760 120.500 0.148 0.000 2.750 234 R HA 0.610 4.954 4.340 0.006 0.000 0.281 234 R C -3.092 173.317 176.300 0.182 0.000 0.972 234 R CA -2.458 53.728 56.100 0.143 0.000 0.912 234 R CB 0.818 31.167 30.300 0.081 0.000 1.187 234 R HN 0.277 nan 8.270 nan 0.000 0.464 235 P HA 0.064 nan 4.420 nan 0.000 0.276 235 P C -0.225 176.978 177.300 -0.162 0.000 1.230 235 P CA -0.278 62.718 63.100 -0.174 0.000 0.776 235 P CB 1.596 33.203 31.700 -0.154 0.000 0.888 236 A N 2.972 125.634 122.820 -0.263 0.000 2.016 236 A HA 0.271 4.594 4.320 0.006 0.000 0.217 236 A C 1.695 179.203 177.584 -0.127 0.000 1.162 236 A CA 1.502 53.450 52.037 -0.148 0.000 0.662 236 A CB -1.266 17.642 19.000 -0.153 0.000 0.812 236 A HN 0.701 nan 8.150 nan 0.000 0.450 237 G N -0.119 108.574 108.800 -0.179 0.000 2.213 237 G HA2 -0.271 3.692 3.960 0.006 0.000 0.226 237 G HA3 -0.271 3.692 3.960 0.006 0.000 0.226 237 G C 0.440 175.269 174.900 -0.118 0.000 0.992 237 G CA 0.857 45.882 45.100 -0.125 0.000 0.632 237 G HN 0.798 nan 8.290 nan 0.000 0.511 238 D N -0.058 120.261 120.400 -0.135 0.000 2.398 238 D HA 0.442 5.085 4.640 0.006 0.000 0.210 238 D C 1.716 177.942 176.300 -0.123 0.000 1.094 238 D CA 0.833 54.770 54.000 -0.106 0.000 0.839 238 D CB -0.147 40.606 40.800 -0.079 0.000 0.963 238 D HN 1.591 nan 8.370 nan 0.000 0.506 239 G N 0.049 108.737 108.800 -0.187 0.000 2.316 239 G HA2 -0.211 3.753 3.960 0.006 0.000 0.203 239 G HA3 -0.211 3.753 3.960 0.006 0.000 0.203 239 G C 0.524 175.281 174.900 -0.239 0.000 0.999 239 G CA 0.170 45.162 45.100 -0.180 0.000 0.649 239 G HN 0.735 nan 8.290 nan 0.000 0.489 240 T N -0.992 113.394 114.554 -0.279 0.000 2.897 240 T HA 0.799 5.153 4.350 0.006 0.000 0.278 240 T C -0.225 174.107 174.700 -0.614 0.000 0.981 240 T CA -0.662 61.291 62.100 -0.245 0.000 0.973 240 T CB 2.097 70.903 68.868 -0.103 0.000 1.092 240 T HN 0.374 nan 8.240 nan 0.000 0.543 241 F N -0.425 119.254 119.950 -0.452 0.000 2.611 241 F HA 0.601 5.132 4.527 0.006 0.000 0.324 241 F C 0.405 175.642 175.800 -0.938 0.000 1.061 241 F CA -1.008 56.610 58.000 -0.637 0.000 0.954 241 F CB 2.446 41.083 39.000 -0.605 0.000 1.301 241 F HN 0.541 nan 8.300 nan 0.000 0.482 242 Q N 1.209 120.897 119.800 -0.186 0.000 2.423 242 Q HA 0.644 4.987 4.340 0.006 0.000 0.278 242 Q C -1.366 174.824 176.000 0.316 0.000 1.097 242 Q CA -1.250 54.618 55.803 0.110 0.000 0.809 242 Q CB 3.667 32.520 28.738 0.193 0.000 1.391 242 Q HN 0.544 nan 8.270 nan 0.000 0.428 243 K N 1.463 122.118 120.400 0.425 0.000 2.587 243 K HA 0.456 4.780 4.320 0.006 0.000 0.276 243 K C -2.047 174.654 176.600 0.168 0.000 0.956 243 K CA -0.605 55.797 56.287 0.193 0.000 0.857 243 K CB 1.780 34.407 32.500 0.211 0.000 1.431 243 K HN 0.741 nan 8.250 nan 0.000 0.420 244 W N 1.148 122.401 121.300 -0.078 0.000 3.107 244 W HA 0.815 5.478 4.660 0.004 0.000 0.331 244 W C -1.835 174.587 176.519 -0.162 0.000 1.204 244 W CA -1.048 56.144 57.345 -0.255 0.000 1.184 244 W CB 1.290 30.298 29.460 -0.753 0.000 1.421 244 W HN 0.678 nan 8.180 nan 0.000 0.544 245 A N 2.152 125.176 122.820 0.339 0.000 2.401 245 A HA 0.829 5.152 4.320 0.006 0.000 0.310 245 A C -0.750 177.182 177.584 0.579 0.000 1.075 245 A CA -0.582 51.692 52.037 0.395 0.000 0.746 245 A CB 1.717 20.868 19.000 0.251 0.000 1.277 245 A HN 0.910 nan 8.150 nan 0.000 0.425 246 S N 0.059 116.049 115.700 0.484 0.000 2.546 246 S HA 0.815 5.288 4.470 0.006 0.000 0.274 246 S C -0.582 173.980 174.600 -0.063 0.000 1.121 246 S CA -0.219 58.106 58.200 0.208 0.000 0.887 246 S CB 1.089 64.324 63.200 0.059 0.000 1.094 246 S HN 1.989 nan 8.310 nan 0.000 0.474 247 V N -0.800 118.841 119.914 -0.455 0.000 3.001 247 V HA 0.864 4.988 4.120 0.006 0.000 0.314 247 V C -0.621 175.181 176.094 -0.486 0.000 1.099 247 V CA -1.031 60.955 62.300 -0.523 0.000 0.989 247 V CB 1.513 32.835 31.823 -0.835 0.000 1.040 247 V HN 0.805 nan 8.190 nan 0.000 0.434 248 V N 3.050 122.747 119.914 -0.362 0.000 2.364 248 V HA 0.610 4.733 4.120 0.006 0.000 0.272 248 V C 0.201 176.062 176.094 -0.387 0.000 1.036 248 V CA -0.100 62.009 62.300 -0.318 0.000 0.880 248 V CB 0.901 32.609 31.823 -0.192 0.000 0.991 248 V HN 0.775 nan 8.190 nan 0.000 0.460 256 N N -1.252 117.633 118.700 0.307 0.000 2.389 256 N HA 0.194 4.938 4.740 0.006 0.000 0.260 256 N C -0.923 174.646 175.510 0.097 0.000 1.191 256 N CA -0.209 52.932 53.050 0.152 0.000 0.885 256 N CB 0.296 38.809 38.487 0.044 0.000 1.162 256 N HN 0.040 nan 8.380 nan 0.000 0.512 257 Y N 0.852 121.256 120.300 0.174 0.000 2.310 257 Y HA 0.459 5.011 4.550 0.003 0.000 0.326 257 Y C 0.773 176.914 175.900 0.402 0.000 1.151 257 Y CA -1.015 57.244 58.100 0.265 0.000 1.195 257 Y CB 1.204 39.775 38.460 0.186 0.000 1.210 257 Y HN 0.024 nan 8.280 nan 0.000 0.483 258 T N -0.622 114.232 114.554 0.501 0.000 2.807 258 T HA 0.393 4.746 4.350 0.006 0.000 0.279 258 T C -0.564 174.186 174.700 0.083 0.000 0.993 258 T CA -0.896 61.378 62.100 0.289 0.000 0.970 258 T CB 0.864 69.807 68.868 0.125 0.000 0.950 258 T HN 0.813 nan 8.240 nan 0.000 0.441 259 c N 4.376 122.750 118.600 -0.377 0.000 2.452 259 c HA 0.624 5.198 4.570 0.006 0.000 0.379 259 c C 0.203 174.034 174.090 -0.432 0.000 1.275 259 c CA -0.590 55.204 56.329 -0.892 0.000 2.056 259 c CB -0.678 41.084 42.510 -1.247 0.000 2.506 259 c HN 0.964 nan 8.230 nan 0.000 0.560 260 R N 4.589 124.854 120.500 -0.391 0.000 2.480 260 R HA 0.660 5.003 4.340 0.006 0.000 0.306 260 R C -1.458 174.588 176.300 -0.424 0.000 0.958 260 R CA -0.629 55.248 56.100 -0.371 0.000 0.861 260 R CB 1.848 31.985 30.300 -0.272 0.000 1.171 260 R HN 0.586 nan 8.270 nan 0.000 0.445 261 V N 4.209 123.826 119.914 -0.495 0.000 2.409 261 V HA 0.349 4.472 4.120 0.006 0.000 0.291 261 V C -1.099 174.732 176.094 -0.439 0.000 1.020 261 V CA -0.831 61.258 62.300 -0.351 0.000 0.848 261 V CB 1.025 32.712 31.823 -0.228 0.000 0.990 261 V HN 0.610 nan 8.190 nan 0.000 0.430 262 Y N 3.882 124.133 120.300 -0.082 0.000 2.334 262 Y HA 0.714 5.267 4.550 0.005 0.000 0.336 262 Y C -0.007 175.877 175.900 -0.027 0.000 0.960 262 Y CA -0.453 57.615 58.100 -0.052 0.000 1.164 262 Y CB 1.408 39.830 38.460 -0.063 0.000 1.155 262 Y HN 0.784 nan 8.280 nan 0.000 0.478 263 H N 0.442 119.510 119.070 -0.002 0.000 3.038 263 H HA 0.193 4.752 4.556 0.005 0.000 0.362 263 H C 0.655 175.977 175.328 -0.011 0.000 1.167 263 H CA -0.585 55.432 56.048 -0.052 0.000 1.197 263 H CB 1.715 31.403 29.762 -0.124 0.000 1.840 263 H HN 0.742 nan 8.280 nan 0.000 0.540 264 E N 2.449 122.365 120.200 -0.472 0.000 2.130 264 E HA -0.149 4.205 4.350 0.006 0.000 0.196 264 E C 1.493 178.085 176.600 -0.014 0.000 0.998 264 E CA 1.540 57.802 56.400 -0.231 0.000 0.806 264 E CB -0.285 29.231 29.700 -0.307 0.000 0.738 264 E HN 0.847 nan 8.360 nan 0.000 0.459 265 G N 0.204 109.114 108.800 0.183 0.000 2.848 265 G HA2 -0.028 3.935 3.960 0.006 0.000 0.208 265 G HA3 -0.028 3.935 3.960 0.006 0.000 0.208 265 G C 0.317 175.326 174.900 0.182 0.000 1.152 265 G CA -0.190 45.060 45.100 0.251 0.000 0.789 265 G HN 0.039 nan 8.290 nan 0.000 0.531 266 L N 1.151 122.471 121.223 0.162 0.000 2.261 266 L HA 0.385 4.728 4.340 0.006 0.000 0.289 266 L C -1.013 175.892 176.870 0.058 0.000 1.059 266 L CA -2.219 52.676 54.840 0.092 0.000 0.816 266 L CB 1.637 43.738 42.059 0.070 0.000 1.191 266 L HN -0.112 nan 8.230 nan 0.000 0.431 267 P HA -0.146 nan 4.420 nan 0.000 0.214 267 P C -0.502 176.813 177.300 0.025 0.000 1.163 267 P CA 1.147 64.267 63.100 0.033 0.000 0.889 267 P CB 0.244 31.962 31.700 0.029 0.000 0.790 268 E N -0.644 119.565 120.200 0.015 0.000 2.212 268 E HA 0.465 4.819 4.350 0.006 0.000 0.268 268 E C -2.822 173.764 176.600 -0.023 0.000 0.902 268 E CA -3.060 53.341 56.400 0.002 0.000 0.779 268 E CB 1.019 30.716 29.700 -0.004 0.000 1.172 268 E HN -0.063 nan 8.360 nan 0.000 0.409 269 P HA 0.051 nan 4.420 nan 0.000 0.267 269 P C -0.606 176.576 177.300 -0.196 0.000 1.205 269 P CA -0.037 62.963 63.100 -0.167 0.000 0.765 269 P CB 0.430 31.975 31.700 -0.258 0.000 0.828 270 L N 3.011 124.108 121.223 -0.210 0.000 2.416 270 L HA 0.247 4.590 4.340 0.006 0.000 0.272 270 L C 0.588 177.338 176.870 -0.201 0.000 1.161 270 L CA 0.547 55.292 54.840 -0.158 0.000 0.845 270 L CB 0.311 42.300 42.059 -0.117 0.000 1.119 270 L HN 0.344 nan 8.230 nan 0.000 0.464 271 T N 4.702 119.179 114.554 -0.129 0.000 2.841 271 T HA 0.709 5.063 4.350 0.006 0.000 0.285 271 T C -0.729 173.935 174.700 -0.060 0.000 0.991 271 T CA -0.535 61.498 62.100 -0.112 0.000 0.966 271 T CB 1.385 70.207 68.868 -0.076 0.000 0.962 271 T HN 0.271 nan 8.240 nan 0.000 0.438 272 L N 0.748 121.937 121.223 -0.057 0.000 2.409 272 L HA 0.823 5.167 4.340 0.006 0.000 0.255 272 L C -0.433 176.480 176.870 0.073 0.000 1.027 272 L CA -1.213 53.632 54.840 0.008 0.000 0.834 272 L CB 1.340 43.413 42.059 0.023 0.000 1.426 272 L HN 0.427 nan 8.230 nan 0.000 0.411 273 R N -0.451 120.133 120.500 0.140 0.000 2.922 273 R HA 0.476 4.820 4.340 0.006 0.000 0.256 273 R C -1.227 175.262 176.300 0.316 0.000 1.138 273 R CA -0.759 55.496 56.100 0.259 0.000 0.995 273 R CB 2.130 32.554 30.300 0.206 0.000 1.226 273 R HN 0.840 nan 8.270 nan 0.000 0.481 274 W N 0.000 121.428 121.300 0.213 0.000 2.388 274 W HA 0.000 4.663 4.660 0.005 0.000 0.303 274 W CA 0.000 57.448 57.345 0.172 0.000 1.226 274 W CB 0.000 29.586 29.460 0.210 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535