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 1kif_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 R N 0.952 121.471 120.500 0.030 0.000 2.298 2 R HA 0.696 5.037 4.340 0.000 0.000 0.310 2 R C -1.206 175.107 176.300 0.020 0.000 1.068 2 R CA -0.352 55.758 56.100 0.018 0.000 0.957 2 R CB 1.025 31.328 30.300 0.005 0.000 1.003 2 R HN 0.388 nan 8.270 nan 0.000 0.454 3 V N 3.587 123.498 119.914 -0.006 0.000 2.789 3 V HA 0.471 4.591 4.120 0.000 0.000 0.311 3 V C -0.687 175.348 176.094 -0.098 0.000 1.073 3 V CA -0.817 61.469 62.300 -0.024 0.000 0.921 3 V CB 2.421 34.213 31.823 -0.051 0.000 1.009 3 V HN 0.409 nan 8.190 nan 0.000 0.426 4 V N 4.189 124.030 119.914 -0.122 0.000 2.623 4 V HA 0.498 4.618 4.120 0.000 0.000 0.304 4 V C -0.597 175.406 176.094 -0.152 0.000 1.054 4 V CA -0.579 61.586 62.300 -0.224 0.000 0.882 4 V CB 2.242 33.888 31.823 -0.294 0.000 1.002 4 V HN 0.612 nan 8.190 nan 0.000 0.424 5 V N 6.024 125.840 119.914 -0.163 0.000 2.427 5 V HA 0.527 4.647 4.120 0.000 0.000 0.286 5 V C -0.159 175.921 176.094 -0.024 0.000 1.034 5 V CA -0.441 61.816 62.300 -0.071 0.000 0.893 5 V CB 1.832 33.610 31.823 -0.075 0.000 0.982 5 V HN 0.680 nan 8.190 nan 0.000 0.452 6 I N 4.308 124.915 120.570 0.061 0.000 2.354 6 I HA 0.770 4.940 4.170 0.000 0.000 0.286 6 I C 0.538 176.730 176.117 0.126 0.000 1.007 6 I CA -0.065 61.306 61.300 0.118 0.000 1.167 6 I CB 1.368 39.463 38.000 0.158 0.000 1.320 6 I HN 0.869 nan 8.210 nan 0.000 0.458 7 G N 4.278 113.148 108.800 0.117 0.000 2.521 7 G HA2 0.289 4.249 3.960 0.000 0.000 0.589 7 G HA3 0.289 4.249 3.960 0.000 0.000 0.589 7 G C -0.681 174.305 174.900 0.143 0.000 1.501 7 G CA -0.221 44.953 45.100 0.124 0.000 0.887 7 G HN 0.802 nan 8.290 nan 0.000 0.654 8 A N 0.680 123.590 122.820 0.150 0.000 2.594 8 A HA 0.799 5.119 4.320 0.000 0.000 0.292 8 A C 1.122 178.827 177.584 0.201 0.000 1.026 8 A CA 1.140 53.328 52.037 0.252 0.000 0.983 8 A CB -0.019 19.254 19.000 0.454 0.000 1.233 8 A HN 2.096 nan 8.150 nan 0.000 0.519 9 G N -1.330 107.564 108.800 0.156 0.000 2.525 9 G HA2 0.377 4.337 3.960 0.000 0.000 0.287 9 G HA3 0.377 4.337 3.960 0.000 0.000 0.287 9 G C 1.105 176.057 174.900 0.088 0.000 1.350 9 G CA 0.390 45.569 45.100 0.131 0.000 1.039 9 G HN 0.517 nan 8.290 nan 0.000 0.513 10 V N -0.058 119.885 119.914 0.049 0.000 2.490 10 V HA -0.125 3.995 4.120 0.000 0.000 0.250 10 V C 2.521 178.634 176.094 0.031 0.000 1.061 10 V CA 1.422 63.723 62.300 0.002 0.000 1.064 10 V CB -0.548 31.250 31.823 -0.041 0.000 0.670 10 V HN 0.521 nan 8.190 nan 0.000 0.461 11 I N 0.948 121.540 120.570 0.037 0.000 2.163 11 I HA -0.067 4.103 4.170 0.000 0.000 0.240 11 I C 2.735 178.895 176.117 0.071 0.000 1.081 11 I CA 1.775 63.096 61.300 0.036 0.000 1.353 11 I CB -2.153 35.863 38.000 0.027 0.000 1.054 11 I HN 0.399 nan 8.210 nan 0.000 0.407 12 G N 1.500 110.356 108.800 0.093 0.000 2.433 12 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 12 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 12 G C 1.817 176.757 174.900 0.068 0.000 1.186 12 G CA 0.501 45.653 45.100 0.086 0.000 0.779 12 G HN 0.298 nan 8.290 nan 0.000 0.543 13 L N 1.483 122.758 121.223 0.087 0.000 2.046 13 L HA -0.113 4.227 4.340 0.000 0.000 0.208 13 L C 3.354 180.269 176.870 0.075 0.000 1.077 13 L CA 1.647 56.533 54.840 0.077 0.000 0.747 13 L CB -0.689 41.416 42.059 0.076 0.000 0.896 13 L HN 0.442 nan 8.230 nan 0.000 0.432 14 S N -1.409 114.361 115.700 0.117 0.000 2.383 14 S HA -0.165 4.305 4.470 0.000 0.000 0.227 14 S C 1.945 176.622 174.600 0.129 0.000 1.026 14 S CA 1.598 59.952 58.200 0.256 0.000 0.981 14 S CB -0.809 62.698 63.200 0.512 0.000 0.818 14 S HN 0.334 nan 8.310 nan 0.000 0.472 15 T N 2.774 117.350 114.554 0.036 0.000 2.708 15 T HA 0.075 4.425 4.350 0.000 0.000 0.266 15 T C 2.249 176.913 174.700 -0.061 0.000 1.037 15 T CA 1.397 63.461 62.100 -0.059 0.000 1.146 15 T CB -0.852 67.984 68.868 -0.052 0.000 0.865 15 T HN 0.621 nan 8.240 nan 0.000 0.435 16 A N 1.265 124.064 122.820 -0.036 0.000 1.883 16 A HA -0.053 4.267 4.320 0.000 0.000 0.217 16 A C 2.249 179.823 177.584 -0.018 0.000 1.186 16 A CA 1.434 53.435 52.037 -0.059 0.000 0.624 16 A CB -0.863 18.090 19.000 -0.077 0.000 0.822 16 A HN 0.409 nan 8.150 nan 0.000 0.444 17 L N -0.536 120.699 121.223 0.021 0.000 2.056 17 L HA -0.149 4.191 4.340 0.000 0.000 0.207 17 L C 2.582 179.517 176.870 0.109 0.000 1.078 17 L CA 2.136 57.009 54.840 0.056 0.000 0.749 17 L CB -0.892 41.242 42.059 0.126 0.000 0.901 17 L HN 0.533 nan 8.230 nan 0.000 0.433 18 C N -0.409 118.935 119.300 0.074 0.000 2.413 18 C HA -0.197 4.263 4.460 0.000 0.000 0.276 18 C C 2.735 177.715 174.990 -0.016 0.000 1.236 18 C CA 1.216 60.222 59.018 -0.020 0.000 1.735 18 C CB -0.892 26.645 27.740 -0.339 0.000 2.031 18 C HN 0.601 nan 8.230 nan 0.000 0.474 19 I N -0.461 120.094 120.570 -0.025 0.000 2.202 19 I HA -0.163 4.007 4.170 0.000 0.000 0.242 19 I C 2.737 178.927 176.117 0.123 0.000 1.091 19 I CA 1.735 63.053 61.300 0.030 0.000 1.368 19 I CB -0.870 37.015 38.000 -0.192 0.000 1.058 19 I HN 0.536 nan 8.210 nan 0.000 0.410 20 H N 1.293 120.355 119.070 -0.013 0.000 2.353 20 H HA -0.220 4.336 4.556 0.000 0.000 0.300 20 H C 2.013 177.354 175.328 0.022 0.000 1.090 20 H CA 1.994 58.054 56.048 0.019 0.000 1.327 20 H CB 0.062 29.790 29.762 -0.055 0.000 1.383 20 H HN 0.400 nan 8.280 nan 0.000 0.508 21 E N 0.308 120.633 120.200 0.208 0.000 2.085 21 E HA -0.171 4.179 4.350 0.000 0.000 0.194 21 E C 2.436 179.117 176.600 0.135 0.000 0.994 21 E CA 0.993 57.473 56.400 0.134 0.000 0.801 21 E CB 0.124 29.914 29.700 0.150 0.000 0.743 21 E HN 0.473 nan 8.360 nan 0.000 0.453 22 R N -1.178 119.309 120.500 -0.021 0.000 2.093 22 R HA -0.063 4.277 4.340 0.000 0.000 0.224 22 R C 1.644 177.695 176.300 -0.415 0.000 1.101 22 R CA 1.153 57.078 56.100 -0.292 0.000 0.979 22 R CB 0.028 29.962 30.300 -0.610 0.000 0.877 22 R HN 0.293 nan 8.270 nan 0.000 0.441 23 Y N -0.262 120.117 120.300 0.131 0.000 2.458 23 Y HA 0.019 4.569 4.550 0.000 0.000 0.254 23 Y C 2.336 178.236 175.900 0.000 0.000 1.120 23 Y CA 0.151 58.306 58.100 0.090 0.000 1.282 23 Y CB -0.317 38.262 38.460 0.199 0.000 1.109 23 Y HN 0.187 nan 8.280 nan 0.000 0.526 24 H N -0.290 118.707 119.070 -0.121 0.000 2.426 24 H HA -0.150 4.406 4.556 0.000 0.000 0.298 24 H C 1.791 177.076 175.328 -0.073 0.000 1.107 24 H CA 1.624 57.531 56.048 -0.234 0.000 1.298 24 H CB -0.820 28.602 29.762 -0.567 0.000 1.377 24 H HN 0.361 nan 8.280 nan 0.000 0.519 25 S N 0.893 116.131 115.700 -0.769 0.000 2.345 25 S HA -0.082 4.388 4.470 0.000 0.000 0.220 25 S C 2.404 176.890 174.600 -0.191 0.000 1.031 25 S CA 1.103 58.981 58.200 -0.536 0.000 0.996 25 S CB -0.907 61.992 63.200 -0.503 0.000 0.882 25 S HN 0.226 nan 8.310 nan 0.000 0.445 26 V N 2.203 122.063 119.914 -0.090 0.000 2.229 26 V HA 0.054 4.174 4.120 0.000 0.000 0.243 26 V C 1.369 177.477 176.094 0.025 0.000 1.042 26 V CA 1.153 63.458 62.300 0.009 0.000 1.000 26 V CB -0.799 31.087 31.823 0.105 0.000 0.637 26 V HN 0.435 nan 8.190 nan 0.000 0.446 27 L N 0.835 122.096 121.223 0.063 0.000 2.319 27 L HA 0.120 4.460 4.340 0.000 0.000 0.280 27 L C 1.384 178.265 176.870 0.018 0.000 1.099 27 L CA 0.131 54.997 54.840 0.043 0.000 0.828 27 L CB 0.968 43.071 42.059 0.074 0.000 1.150 27 L HN 0.362 nan 8.230 nan 0.000 0.442 28 Q N 3.455 123.260 119.800 0.008 0.000 1.942 28 Q HA -0.029 4.311 4.340 0.000 0.000 0.203 28 Q C -1.479 174.532 176.000 0.019 0.000 0.987 28 Q CA 0.753 56.560 55.803 0.005 0.000 0.844 28 Q CB -0.932 27.809 28.738 0.004 0.000 0.911 28 Q HN 0.527 nan 8.270 nan 0.000 0.423 29 P HA 0.198 nan 4.420 nan 0.000 0.286 29 P C -1.333 175.991 177.300 0.041 0.000 1.269 29 P CA 0.061 63.180 63.100 0.031 0.000 0.787 29 P CB 0.847 32.562 31.700 0.025 0.000 0.920 30 L N 3.011 124.264 121.223 0.051 0.000 2.617 30 L HA 0.319 4.659 4.340 0.000 0.000 0.259 30 L C -1.264 175.644 176.870 0.064 0.000 0.995 30 L CA -0.205 54.672 54.840 0.062 0.000 0.899 30 L CB 1.120 43.209 42.059 0.050 0.000 1.181 30 L HN 0.275 nan 8.230 nan 0.000 0.437 31 D N 4.647 125.081 120.400 0.056 0.000 2.443 31 D HA 0.299 4.939 4.640 0.000 0.000 0.221 31 D C -0.955 175.359 176.300 0.024 0.000 1.097 31 D CA -0.127 53.902 54.000 0.049 0.000 0.865 31 D CB 1.358 42.184 40.800 0.044 0.000 1.034 31 D HN 0.282 nan 8.370 nan 0.000 0.511 32 V N 4.059 123.989 119.914 0.027 0.000 2.539 32 V HA 0.450 4.570 4.120 0.000 0.000 0.292 32 V C 0.354 176.404 176.094 -0.073 0.000 1.045 32 V CA -0.464 61.815 62.300 -0.036 0.000 0.945 32 V CB 1.698 33.505 31.823 -0.026 0.000 0.993 32 V HN 0.411 nan 8.190 nan 0.000 0.464 33 K N 2.546 122.864 120.400 -0.136 0.000 2.508 33 K HA 0.788 5.108 4.320 0.000 0.000 0.260 33 K C -1.873 174.578 176.600 -0.248 0.000 0.949 33 K CA -0.767 55.451 56.287 -0.115 0.000 0.834 33 K CB 2.852 35.329 32.500 -0.039 0.000 1.365 33 K HN 0.370 nan 8.250 nan 0.000 0.437 34 V N 2.716 122.510 119.914 -0.199 0.000 2.531 34 V HA 0.391 4.511 4.120 0.000 0.000 0.301 34 V C -1.439 174.819 176.094 0.273 0.000 1.034 34 V CA -0.867 61.352 62.300 -0.134 0.000 0.865 34 V CB 1.031 32.649 31.823 -0.341 0.000 0.995 34 V HN 0.569 nan 8.190 nan 0.000 0.424 35 Y N 2.551 122.954 120.300 0.172 0.000 2.387 35 Y HA 0.880 5.430 4.550 0.000 0.000 0.336 35 Y C 0.366 176.316 175.900 0.083 0.000 1.067 35 Y CA -1.477 56.736 58.100 0.189 0.000 1.114 35 Y CB 2.058 40.574 38.460 0.094 0.000 1.208 35 Y HN 0.784 nan 8.280 nan 0.000 0.458 36 A N 1.577 124.478 122.820 0.135 0.000 2.577 36 A HA 0.420 4.741 4.320 0.000 0.000 0.297 36 A C -0.331 177.018 177.584 -0.392 0.000 1.060 36 A CA -0.664 51.247 52.037 -0.211 0.000 0.697 36 A CB 0.880 19.609 19.000 -0.452 0.000 1.281 36 A HN 0.667 nan 8.150 nan 0.000 0.402 37 D N 0.541 120.735 120.400 -0.343 0.000 2.350 37 D HA 0.086 4.726 4.640 0.000 0.000 0.213 37 D C 0.321 176.394 176.300 -0.378 0.000 1.031 37 D CA 0.483 54.291 54.000 -0.319 0.000 0.861 37 D CB 0.240 40.871 40.800 -0.282 0.000 0.926 37 D HN 0.506 nan 8.370 nan 0.000 0.520 38 R N -0.393 119.818 120.500 -0.483 0.000 2.548 38 R HA 0.438 4.778 4.340 0.000 0.000 0.280 38 R C -1.367 174.711 176.300 -0.369 0.000 1.061 38 R CA -0.665 55.246 56.100 -0.314 0.000 0.915 38 R CB 1.327 31.537 30.300 -0.149 0.000 1.210 38 R HN -0.136 nan 8.270 nan 0.000 0.442 39 F N -0.148 119.892 119.950 0.149 0.000 2.557 39 F HA 0.400 4.927 4.527 0.000 0.000 0.336 39 F C 1.278 177.170 175.800 0.154 0.000 1.058 39 F CA -0.778 57.301 58.000 0.132 0.000 0.988 39 F CB 1.543 40.593 39.000 0.084 0.000 1.275 39 F HN 0.281 nan 8.300 nan 0.000 0.488 40 T N 2.749 117.469 114.554 0.277 0.000 2.932 40 T HA 0.112 4.462 4.350 0.000 0.000 0.312 40 T C -1.554 173.182 174.700 0.059 0.000 1.071 40 T CA -1.078 61.082 62.100 0.100 0.000 1.128 40 T CB 0.560 69.452 68.868 0.040 0.000 0.984 40 T HN 0.392 nan 8.240 nan 0.000 0.549 41 P HA 0.146 nan 4.420 nan 0.000 0.253 41 P C 0.494 177.539 177.300 -0.425 0.000 1.281 41 P CA 0.308 63.209 63.100 -0.333 0.000 0.792 41 P CB -0.226 31.188 31.700 -0.477 0.000 1.193 42 F N 0.427 120.412 119.950 0.058 0.000 2.811 42 F HA 0.035 4.562 4.527 0.000 0.000 0.301 42 F C 1.799 177.643 175.800 0.072 0.000 1.151 42 F CA 0.221 58.254 58.000 0.055 0.000 1.412 42 F CB -1.037 37.983 39.000 0.034 0.000 1.113 42 F HN -0.089 nan 8.300 nan 0.000 0.579 43 T N -3.458 111.207 114.554 0.185 0.000 2.788 43 T HA 0.102 4.452 4.350 0.000 0.000 0.280 43 T C 1.440 176.248 174.700 0.180 0.000 0.984 43 T CA -0.214 62.008 62.100 0.203 0.000 0.972 43 T CB 1.137 70.102 68.868 0.161 0.000 1.039 43 T HN 0.011 nan 8.240 nan 0.000 0.530 44 T N 0.734 115.421 114.554 0.222 0.000 2.904 44 T HA -0.046 4.304 4.350 0.000 0.000 0.267 44 T C 2.168 176.892 174.700 0.041 0.000 1.059 44 T CA 1.542 63.715 62.100 0.121 0.000 1.137 44 T CB -0.785 68.142 68.868 0.099 0.000 0.879 44 T HN 0.780 nan 8.240 nan 0.000 0.467 45 T N 2.318 116.908 114.554 0.060 0.000 2.737 45 T HA -0.145 4.205 4.350 0.000 0.000 0.269 45 T C 1.593 176.282 174.700 -0.018 0.000 1.040 45 T CA 1.211 63.323 62.100 0.020 0.000 1.142 45 T CB -0.427 68.466 68.868 0.043 0.000 0.861 45 T HN 0.417 nan 8.240 nan 0.000 0.456 46 D N 0.562 120.947 120.400 -0.025 0.000 2.309 46 D HA -0.033 4.607 4.640 0.000 0.000 0.212 46 D C 1.859 178.062 176.300 -0.162 0.000 0.968 46 D CA 0.597 54.542 54.000 -0.092 0.000 0.882 46 D CB 0.027 40.758 40.800 -0.115 0.000 0.918 46 D HN 0.272 nan 8.370 nan 0.000 0.503 47 V N 1.009 120.847 119.914 -0.127 0.000 3.354 47 V HA 0.080 4.200 4.120 0.000 0.000 0.258 47 V C 1.154 177.176 176.094 -0.119 0.000 1.159 47 V CA 0.124 62.331 62.300 -0.154 0.000 1.125 47 V CB -0.218 31.550 31.823 -0.092 0.000 0.774 47 V HN 0.093 nan 8.190 nan 0.000 0.464 48 A N 0.409 123.170 122.820 -0.099 0.000 2.561 48 A HA 0.373 4.693 4.320 0.000 0.000 0.234 48 A C 1.755 179.275 177.584 -0.107 0.000 1.055 48 A CA 0.630 52.607 52.037 -0.099 0.000 0.756 48 A CB 0.177 19.123 19.000 -0.090 0.000 0.986 48 A HN 0.576 nan 8.150 nan 0.000 0.505 49 A N 1.880 124.628 122.820 -0.119 0.000 2.131 49 A HA 0.295 4.615 4.320 0.000 0.000 0.220 49 A C 2.131 179.633 177.584 -0.137 0.000 1.158 49 A CA 1.811 53.777 52.037 -0.118 0.000 0.665 49 A CB -0.934 17.928 19.000 -0.230 0.000 0.795 49 A HN 2.764 nan 8.150 nan 0.000 0.460 50 G N -2.600 106.114 108.800 -0.143 0.000 2.176 50 G HA2 -0.194 3.767 3.960 0.000 0.000 0.253 50 G HA3 -0.194 3.767 3.960 0.000 0.000 0.253 50 G C 0.117 174.936 174.900 -0.136 0.000 0.979 50 G CA 0.355 45.379 45.100 -0.126 0.000 0.641 50 G HN 0.916 nan 8.290 nan 0.000 0.530 51 L N 0.026 121.132 121.223 -0.194 0.000 2.395 51 L HA 0.730 5.070 4.340 0.000 0.000 0.269 51 L C 0.196 176.989 176.870 -0.127 0.000 1.133 51 L CA -1.283 53.432 54.840 -0.207 0.000 0.812 51 L CB 0.679 42.507 42.059 -0.385 0.000 1.125 51 L HN 0.223 nan 8.230 nan 0.000 0.452 52 W N 6.445 127.614 121.300 -0.218 0.000 2.342 52 W HA 0.524 5.184 4.660 0.000 0.000 0.310 52 W C -0.673 175.690 176.519 -0.261 0.000 1.128 52 W CA -0.165 57.094 57.345 -0.144 0.000 1.322 52 W CB 0.240 29.694 29.460 -0.010 0.000 1.251 52 W HN 0.619 nan 8.180 nan 0.000 0.439 53 Q N 7.457 126.870 119.800 -0.645 0.000 2.507 53 Q HA 0.254 4.594 4.340 0.000 0.000 0.242 53 Q C -2.728 172.783 176.000 -0.815 0.000 0.911 53 Q CA -1.383 53.940 55.803 -0.801 0.000 1.019 53 Q CB 2.046 30.504 28.738 -0.468 0.000 1.523 53 Q HN 0.177 nan 8.270 nan 0.000 0.459 54 P HA 0.199 nan 4.420 nan 0.000 0.289 54 P C -1.051 176.164 177.300 -0.141 0.000 1.299 54 P CA -0.278 62.388 63.100 -0.724 0.000 0.766 54 P CB 0.387 31.578 31.700 -0.849 0.000 1.226 55 Y N -0.916 119.419 120.300 0.059 0.000 2.296 55 Y HA 0.070 4.620 4.550 0.000 0.000 0.343 55 Y C 2.296 178.488 175.900 0.485 0.000 1.292 55 Y CA -0.149 58.097 58.100 0.244 0.000 1.490 55 Y CB -1.020 37.546 38.460 0.176 0.000 1.359 55 Y HN 0.382 nan 8.280 nan 0.000 0.599 56 T N -3.051 111.862 114.554 0.598 0.000 2.904 56 T HA -0.015 4.335 4.350 0.000 0.000 0.267 56 T C 0.629 175.554 174.700 0.376 0.000 1.059 56 T CA 0.589 63.010 62.100 0.534 0.000 1.137 56 T CB -0.628 68.496 68.868 0.428 0.000 0.879 56 T HN 0.490 nan 8.240 nan 0.000 0.467 57 S N 1.481 117.376 115.700 0.325 0.000 2.584 57 S HA 0.276 4.746 4.470 0.000 0.000 0.273 57 S C -0.180 174.567 174.600 0.245 0.000 1.311 57 S CA -1.010 57.321 58.200 0.219 0.000 1.034 57 S CB 0.700 63.978 63.200 0.129 0.000 0.939 57 S HN 0.483 nan 8.310 nan 0.000 0.513 58 E N 3.070 123.327 120.200 0.096 0.000 2.502 58 E HA 0.062 4.412 4.350 0.000 0.000 0.261 58 E C -1.883 174.616 176.600 -0.169 0.000 0.974 58 E CA -0.899 55.441 56.400 -0.100 0.000 0.936 58 E CB -0.329 29.311 29.700 -0.101 0.000 0.926 58 E HN 0.536 nan 8.360 nan 0.000 0.459 59 P HA -0.056 nan 4.420 nan 0.000 0.265 59 P C -0.016 177.156 177.300 -0.213 0.000 1.187 59 P CA 0.184 63.047 63.100 -0.396 0.000 0.766 59 P CB 0.943 32.240 31.700 -0.671 0.000 0.820 60 S N 2.236 117.860 115.700 -0.126 0.000 2.363 60 S HA -0.081 4.389 4.470 0.000 0.000 0.184 60 S C 0.674 175.207 174.600 -0.112 0.000 1.256 60 S CA 0.434 58.594 58.200 -0.065 0.000 1.818 60 S CB -1.021 62.181 63.200 0.002 0.000 0.781 60 S HN 0.609 nan 8.310 nan 0.000 0.371 61 N N 2.725 121.360 118.700 -0.108 0.000 2.454 61 N HA 0.078 4.818 4.740 0.000 0.000 0.260 61 N C -2.223 173.141 175.510 -0.244 0.000 1.218 61 N CA -0.923 52.029 53.050 -0.163 0.000 0.904 61 N CB 0.654 39.023 38.487 -0.197 0.000 1.065 61 N HN 0.174 nan 8.380 nan 0.000 0.462 62 P HA -0.121 nan 4.420 nan 0.000 0.223 62 P C 0.639 177.735 177.300 -0.339 0.000 1.151 62 P CA 1.080 64.027 63.100 -0.254 0.000 0.787 62 P CB 0.258 31.845 31.700 -0.189 0.000 0.788 63 Q N -0.368 119.149 119.800 -0.471 0.000 2.291 63 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 63 Q C 1.820 177.175 176.000 -1.075 0.000 0.976 63 Q CA 0.993 56.317 55.803 -0.798 0.000 0.875 63 Q CB -0.383 27.733 28.738 -1.035 0.000 0.927 63 Q HN 0.467 nan 8.270 nan 0.000 0.450 64 E N 0.690 120.471 120.200 -0.698 0.000 2.110 64 E HA -0.204 4.146 4.350 0.000 0.000 0.193 64 E C 1.994 178.531 176.600 -0.105 0.000 0.988 64 E CA 0.964 57.186 56.400 -0.298 0.000 0.804 64 E CB -0.134 29.505 29.700 -0.101 0.000 0.745 64 E HN 0.371 nan 8.360 nan 0.000 0.458 65 A N 1.808 124.542 122.820 -0.144 0.000 1.933 65 A HA -0.223 4.098 4.320 0.000 0.000 0.218 65 A C 1.805 179.455 177.584 0.111 0.000 1.175 65 A CA 1.655 53.746 52.037 0.091 0.000 0.628 65 A CB -0.437 18.565 19.000 0.004 0.000 0.814 65 A HN 0.141 nan 8.150 nan 0.000 0.444 66 N N -0.784 117.883 118.700 -0.054 0.000 2.188 66 N HA -0.136 4.604 4.740 0.000 0.000 0.184 66 N C 1.338 176.990 175.510 0.236 0.000 1.018 66 N CA 1.248 54.325 53.050 0.046 0.000 0.858 66 N CB -0.433 38.035 38.487 -0.031 0.000 0.989 66 N HN 0.690 nan 8.380 nan 0.000 0.426 67 W N 1.848 123.228 121.300 0.133 0.000 2.363 67 W HA 0.041 4.701 4.660 0.000 0.000 0.296 67 W C 1.764 178.412 176.519 0.214 0.000 1.212 67 W CA 0.422 57.854 57.345 0.145 0.000 1.260 67 W CB -1.161 28.375 29.460 0.128 0.000 1.131 67 W HN 0.146 nan 8.180 nan 0.000 0.530 68 N N 0.088 119.061 118.700 0.455 0.000 2.106 68 N HA -0.182 4.558 4.740 0.000 0.000 0.188 68 N C 1.736 177.614 175.510 0.612 0.000 1.029 68 N CA 1.549 54.878 53.050 0.465 0.000 0.848 68 N CB -0.915 37.749 38.487 0.296 0.000 1.007 68 N HN 0.323 nan 8.380 nan 0.000 0.423 69 Q N 0.848 120.915 119.800 0.445 0.000 2.084 69 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 69 Q C 1.767 177.976 176.000 0.349 0.000 0.978 69 Q CA 1.360 57.376 55.803 0.355 0.000 0.844 69 Q CB 0.050 28.930 28.738 0.236 0.000 0.898 69 Q HN 0.454 nan 8.270 nan 0.000 0.426 70 Q N -0.816 119.197 119.800 0.355 0.000 2.170 70 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 70 Q C 1.990 178.242 176.000 0.420 0.000 0.976 70 Q CA 1.704 57.721 55.803 0.357 0.000 0.858 70 Q CB 0.017 28.965 28.738 0.350 0.000 0.907 70 Q HN 0.374 nan 8.270 nan 0.000 0.433 71 T N 0.730 115.557 114.554 0.454 0.000 2.737 71 T HA -0.134 4.216 4.350 0.000 0.000 0.265 71 T C 1.345 176.256 174.700 0.352 0.000 1.038 71 T CA 0.957 63.322 62.100 0.442 0.000 1.144 71 T CB -0.349 68.796 68.868 0.462 0.000 0.866 71 T HN 0.246 nan 8.240 nan 0.000 0.434 72 F N 2.791 122.813 119.950 0.119 0.000 2.134 72 F HA -0.133 4.394 4.527 0.000 0.000 0.299 72 F C 2.098 177.783 175.800 -0.193 0.000 1.097 72 F CA 1.111 58.895 58.000 -0.360 0.000 1.264 72 F CB -0.257 38.277 39.000 -0.777 0.000 1.001 72 F HN 0.067 nan 8.300 nan 0.000 0.479 73 N N -0.645 118.153 118.700 0.162 0.000 2.188 73 N HA -0.231 4.509 4.740 0.000 0.000 0.184 73 N C 1.736 177.240 175.510 -0.010 0.000 1.018 73 N CA 1.439 54.531 53.050 0.071 0.000 0.858 73 N CB -1.004 37.569 38.487 0.143 0.000 0.989 73 N HN 0.485 nan 8.380 nan 0.000 0.426 74 Y N 1.791 122.052 120.300 -0.065 0.000 2.181 74 Y HA -0.063 4.487 4.550 0.000 0.000 0.288 74 Y C 2.081 177.878 175.900 -0.172 0.000 1.146 74 Y CA 1.284 59.290 58.100 -0.157 0.000 1.164 74 Y CB -0.419 37.856 38.460 -0.307 0.000 0.982 74 Y HN -0.057 nan 8.280 nan 0.000 0.515 75 L N -0.429 120.601 121.223 -0.321 0.000 2.005 75 L HA -0.235 4.105 4.340 0.000 0.000 0.207 75 L C 2.568 179.173 176.870 -0.442 0.000 1.072 75 L CA 1.310 55.880 54.840 -0.450 0.000 0.744 75 L CB -0.805 40.998 42.059 -0.426 0.000 0.895 75 L HN 0.277 nan 8.230 nan 0.000 0.433 76 L N 0.120 121.020 121.223 -0.538 0.000 2.129 76 L HA -0.233 4.107 4.340 0.000 0.000 0.212 76 L C 2.871 179.549 176.870 -0.320 0.000 1.087 76 L CA 1.601 56.175 54.840 -0.443 0.000 0.757 76 L CB -0.504 41.329 42.059 -0.377 0.000 0.896 76 L HN 0.466 nan 8.230 nan 0.000 0.434 77 S N -1.658 113.835 115.700 -0.344 0.000 2.440 77 S HA -0.237 4.233 4.470 0.000 0.000 0.238 77 S C 1.505 175.808 174.600 -0.497 0.000 1.010 77 S CA 1.288 59.257 58.200 -0.387 0.000 0.972 77 S CB -0.581 62.363 63.200 -0.427 0.000 0.774 77 S HN 0.559 nan 8.310 nan 0.000 0.501 78 H N 0.271 119.114 119.070 -0.379 0.000 2.544 78 H HA 0.378 4.934 4.556 0.000 0.000 0.269 78 H C 0.176 175.341 175.328 -0.271 0.000 0.970 78 H CA -0.033 55.810 56.048 -0.341 0.000 1.219 78 H CB 0.055 29.548 29.762 -0.448 0.000 1.421 78 H HN 0.322 nan 8.280 nan 0.000 0.555 79 I N 1.443 121.911 120.570 -0.170 0.000 2.581 79 I HA 0.073 4.243 4.170 0.000 0.000 0.285 79 I C 1.380 177.423 176.117 -0.124 0.000 1.129 79 I CA 1.056 62.263 61.300 -0.154 0.000 1.397 79 I CB 0.043 37.940 38.000 -0.171 0.000 1.399 79 I HN 0.623 nan 8.210 nan 0.000 0.537 80 G N 4.727 113.468 108.800 -0.099 0.000 2.624 80 G HA2 -0.177 3.783 3.960 0.000 0.000 0.190 80 G HA3 -0.177 3.783 3.960 0.000 0.000 0.190 80 G C 0.275 175.135 174.900 -0.066 0.000 1.008 80 G CA 0.097 45.150 45.100 -0.079 0.000 0.731 80 G HN 0.708 nan 8.290 nan 0.000 0.478 81 S N 0.889 116.548 115.700 -0.068 0.000 2.632 81 S HA 0.664 5.134 4.470 0.000 0.000 0.267 81 S C -0.959 173.615 174.600 -0.043 0.000 1.276 81 S CA -0.395 57.779 58.200 -0.044 0.000 0.998 81 S CB 2.216 65.402 63.200 -0.022 0.000 0.953 81 S HN 0.005 nan 8.310 nan 0.000 0.547 82 P HA 0.089 nan 4.420 nan 0.000 0.229 82 P C 0.443 177.726 177.300 -0.027 0.000 1.160 82 P CA 0.674 63.760 63.100 -0.023 0.000 0.777 82 P CB -0.079 31.617 31.700 -0.006 0.000 0.814 83 N N -0.387 118.295 118.700 -0.029 0.000 2.373 83 N HA 0.060 4.800 4.740 0.000 0.000 0.181 83 N C 1.633 177.051 175.510 -0.153 0.000 1.082 83 N CA 0.584 53.605 53.050 -0.048 0.000 0.885 83 N CB -0.292 38.212 38.487 0.028 0.000 0.977 83 N HN 0.010 nan 8.380 nan 0.000 0.462 84 A N 1.450 124.172 122.820 -0.163 0.000 1.903 84 A HA -0.188 4.132 4.320 0.000 0.000 0.219 84 A C 2.318 179.762 177.584 -0.232 0.000 1.191 84 A CA 2.217 54.115 52.037 -0.233 0.000 0.638 84 A CB -0.742 18.152 19.000 -0.176 0.000 0.823 84 A HN 0.312 nan 8.150 nan 0.000 0.451 85 A N -0.590 122.138 122.820 -0.154 0.000 2.014 85 A HA -0.098 4.222 4.320 0.000 0.000 0.218 85 A C 1.797 179.306 177.584 -0.125 0.000 1.163 85 A CA 1.394 53.353 52.037 -0.130 0.000 0.652 85 A CB -0.474 18.475 19.000 -0.085 0.000 0.808 85 A HN 0.561 nan 8.150 nan 0.000 0.449 86 N N -0.161 118.468 118.700 -0.117 0.000 2.396 86 N HA -0.027 4.713 4.740 0.000 0.000 0.180 86 N C 1.390 176.817 175.510 -0.138 0.000 1.028 86 N CA 1.139 54.151 53.050 -0.064 0.000 0.893 86 N CB -0.302 38.197 38.487 0.021 0.000 0.967 86 N HN 0.559 nan 8.380 nan 0.000 0.440 87 M N -1.030 118.334 119.600 -0.393 0.000 2.561 87 M HA 0.175 4.655 4.480 0.000 0.000 0.238 87 M C 0.881 177.003 176.300 -0.295 0.000 1.131 87 M CA 0.359 55.271 55.300 -0.647 0.000 1.046 87 M CB 0.461 32.418 32.600 -1.072 0.000 1.532 87 M HN 0.176 nan 8.290 nan 0.000 0.497 88 G N 1.370 110.036 108.800 -0.223 0.000 2.159 88 G HA2 -0.184 3.776 3.960 0.000 0.000 0.227 88 G HA3 -0.184 3.776 3.960 0.000 0.000 0.227 88 G C -0.107 174.656 174.900 -0.227 0.000 0.986 88 G CA -0.472 44.526 45.100 -0.170 0.000 0.651 88 G HN 0.360 nan 8.290 nan 0.000 0.523 89 L N 1.304 122.359 121.223 -0.280 0.000 2.343 89 L HA 0.825 5.165 4.340 0.000 0.000 0.275 89 L C 0.621 177.375 176.870 -0.193 0.000 1.056 89 L CA 0.132 54.812 54.840 -0.267 0.000 0.804 89 L CB 1.997 43.854 42.059 -0.337 0.000 1.203 89 L HN 0.503 nan 8.230 nan 0.000 0.440 90 T N 0.181 114.636 114.554 -0.166 0.000 3.128 90 T HA 0.330 4.681 4.350 0.000 0.000 0.363 90 T C -3.009 171.632 174.700 -0.099 0.000 1.610 90 T CA -1.326 60.703 62.100 -0.119 0.000 1.126 90 T CB 1.603 70.423 68.868 -0.081 0.000 1.416 90 T HN 0.119 nan 8.240 nan 0.000 0.480 91 P HA 0.607 nan 4.420 nan 0.000 0.274 91 P C -0.885 176.418 177.300 0.006 0.000 1.231 91 P CA -0.516 62.558 63.100 -0.044 0.000 0.790 91 P CB 0.777 32.455 31.700 -0.037 0.000 0.951 92 V N -0.128 119.822 119.914 0.060 0.000 3.048 92 V HA 0.476 4.596 4.120 0.000 0.000 0.303 92 V C -0.446 175.719 176.094 0.118 0.000 1.214 92 V CA -0.676 61.684 62.300 0.101 0.000 0.984 92 V CB 2.045 33.994 31.823 0.209 0.000 1.054 92 V HN 0.387 nan 8.190 nan 0.000 0.430 93 S N 0.635 116.304 115.700 -0.052 0.000 2.621 93 S HA 1.010 5.481 4.470 0.000 0.000 0.302 93 S C 0.207 174.211 174.600 -0.994 0.000 1.093 93 S CA 0.006 57.981 58.200 -0.375 0.000 1.017 93 S CB 1.938 65.005 63.200 -0.221 0.000 1.077 93 S HN 1.583 nan 8.310 nan 0.000 0.517 94 G N 0.403 108.098 108.800 -1.843 0.000 2.441 94 G HA2 0.514 4.474 3.960 0.000 0.000 0.294 94 G HA3 0.514 4.474 3.960 0.000 0.000 0.294 94 G C -2.448 171.357 174.900 -1.824 0.000 1.393 94 G CA -0.717 43.001 45.100 -2.304 0.000 0.796 94 G HN 0.487 nan 8.290 nan 0.000 0.494 95 Y N 0.179 120.035 120.300 -0.740 0.000 2.420 95 Y HA 0.579 5.129 4.550 0.000 0.000 0.334 95 Y C 0.438 176.302 175.900 -0.059 0.000 1.094 95 Y CA -1.049 56.895 58.100 -0.260 0.000 1.126 95 Y CB 1.987 40.259 38.460 -0.314 0.000 1.217 95 Y HN 0.249 nan 8.280 nan 0.000 0.462 96 N N 3.512 122.313 118.700 0.167 0.000 2.479 96 N HA 0.415 5.155 4.740 0.000 0.000 0.261 96 N C -1.462 173.866 175.510 -0.303 0.000 0.979 96 N CA -0.311 52.767 53.050 0.047 0.000 0.930 96 N CB 1.339 40.003 38.487 0.295 0.000 1.172 96 N HN 0.541 nan 8.380 nan 0.000 0.499 97 L N 2.612 123.527 121.223 -0.513 0.000 2.334 97 L HA 0.643 4.983 4.340 0.000 0.000 0.275 97 L C -0.676 175.857 176.870 -0.562 0.000 1.036 97 L CA -0.642 53.877 54.840 -0.534 0.000 0.807 97 L CB 0.812 42.330 42.059 -0.902 0.000 1.231 97 L HN 0.295 nan 8.230 nan 0.000 0.438 98 F N -0.219 119.794 119.950 0.104 0.000 2.643 98 F HA 0.459 4.986 4.527 0.000 0.000 0.314 98 F C 0.826 176.815 175.800 0.314 0.000 1.096 98 F CA -0.863 57.271 58.000 0.224 0.000 0.953 98 F CB 1.787 40.839 39.000 0.087 0.000 1.345 98 F HN 0.240 nan 8.300 nan 0.000 0.468 99 R N 0.146 120.902 120.500 0.426 0.000 2.313 99 R HA 0.110 4.450 4.340 0.000 0.000 0.199 99 R C -0.516 175.873 176.300 0.148 0.000 0.958 99 R CA 0.463 56.682 56.100 0.199 0.000 1.047 99 R CB 0.101 30.443 30.300 0.070 0.000 0.955 99 R HN 0.780 nan 8.270 nan 0.000 0.481 100 E N -1.685 118.615 120.200 0.166 0.000 2.409 100 E HA 0.430 4.780 4.350 0.000 0.000 0.280 100 E C -1.577 174.910 176.600 -0.188 0.000 1.079 100 E CA -1.025 55.384 56.400 0.015 0.000 0.840 100 E CB 0.643 30.330 29.700 -0.021 0.000 1.309 100 E HN -0.061 nan 8.360 nan 0.000 0.447 101 A N 0.767 123.347 122.820 -0.400 0.000 2.520 101 A HA 0.482 4.802 4.320 0.000 0.000 0.235 101 A C -0.208 176.935 177.584 -0.735 0.000 1.065 101 A CA 0.022 51.458 52.037 -1.002 0.000 0.764 101 A CB 0.405 18.986 19.000 -0.699 0.000 1.002 101 A HN 0.408 nan 8.150 nan 0.000 0.502 102 V N 3.238 122.611 119.914 -0.901 0.000 3.048 102 V HA 0.453 4.573 4.120 0.000 0.000 0.303 102 V C -2.400 173.602 176.094 -0.154 0.000 1.214 102 V CA -1.091 60.935 62.300 -0.457 0.000 0.984 102 V CB 2.365 33.759 31.823 -0.715 0.000 1.054 102 V HN 0.938 nan 8.190 nan 0.000 0.430 103 P HA 0.253 nan 4.420 nan 0.000 0.272 103 P C -0.975 176.363 177.300 0.063 0.000 1.223 103 P CA -0.293 62.810 63.100 0.005 0.000 0.784 103 P CB 0.457 32.132 31.700 -0.041 0.000 0.923 104 D N 2.563 122.929 120.400 -0.058 0.000 2.443 104 D HA 0.127 4.768 4.640 0.000 0.000 0.239 104 D C -1.897 174.074 176.300 -0.549 0.000 1.136 104 D CA -0.591 53.175 54.000 -0.391 0.000 0.879 104 D CB -0.708 39.835 40.800 -0.429 0.000 1.195 104 D HN 0.278 nan 8.370 nan 0.000 0.443 105 P HA 0.009 nan 4.420 nan 0.000 0.272 105 P C 0.471 177.228 177.300 -0.905 0.000 1.223 105 P CA -0.288 62.176 63.100 -1.060 0.000 0.784 105 P CB 0.155 30.518 31.700 -2.228 0.000 0.923 106 Y N 0.443 120.409 120.300 -0.557 0.000 2.483 106 Y HA -0.057 4.493 4.550 0.000 0.000 0.291 106 Y C 1.408 177.154 175.900 -0.256 0.000 1.143 106 Y CA 0.334 58.246 58.100 -0.312 0.000 1.289 106 Y CB -1.086 37.308 38.460 -0.110 0.000 0.983 106 Y HN 0.446 nan 8.280 nan 0.000 0.556 107 W N 2.985 123.863 121.300 -0.704 0.000 3.290 107 W HA 0.225 4.885 4.660 0.000 0.000 0.287 107 W C 1.244 177.492 176.519 -0.451 0.000 1.288 107 W CA 0.161 57.181 57.345 -0.542 0.000 1.725 107 W CB -0.464 28.660 29.460 -0.559 0.000 1.103 107 W HN 0.237 nan 8.180 nan 0.000 0.670 108 K N 1.234 121.154 120.400 -0.799 0.000 2.144 108 K HA -0.255 4.065 4.320 0.000 0.000 0.209 108 K C 0.960 177.324 176.600 -0.393 0.000 1.047 108 K CA 2.293 57.979 56.287 -1.001 0.000 0.927 108 K CB -0.606 31.006 32.500 -1.480 0.000 0.716 108 K HN -0.071 nan 8.250 nan 0.000 0.454 109 D N 0.096 120.336 120.400 -0.266 0.000 2.349 109 D HA 0.063 4.703 4.640 0.000 0.000 0.215 109 D C 1.703 177.927 176.300 -0.127 0.000 1.016 109 D CA 0.701 54.616 54.000 -0.142 0.000 0.870 109 D CB 0.121 40.856 40.800 -0.108 0.000 0.917 109 D HN 0.406 nan 8.370 nan 0.000 0.524 110 M N 0.386 119.898 119.600 -0.147 0.000 2.325 110 M HA 0.005 4.485 4.480 0.000 0.000 0.265 110 M C 1.320 177.189 176.300 -0.718 0.000 1.094 110 M CA 0.417 55.526 55.300 -0.319 0.000 1.161 110 M CB 0.070 32.547 32.600 -0.205 0.000 1.358 110 M HN -0.182 nan 8.290 nan 0.000 0.446 111 V N 0.209 119.829 119.914 -0.491 0.000 3.385 111 V HA 0.308 4.428 4.120 0.000 0.000 0.301 111 V C 0.017 176.024 176.094 -0.145 0.000 1.082 111 V CA -1.015 60.995 62.300 -0.482 0.000 1.085 111 V CB 0.386 32.201 31.823 -0.015 0.000 1.152 111 V HN 0.193 nan 8.190 nan 0.000 0.465 112 L N 1.643 122.878 121.223 0.020 0.000 2.307 112 L HA 0.656 4.997 4.340 0.000 0.000 0.282 112 L C 1.326 178.280 176.870 0.139 0.000 1.051 112 L CA 0.054 54.950 54.840 0.092 0.000 0.804 112 L CB 1.019 43.155 42.059 0.128 0.000 1.197 112 L HN 1.184 nan 8.230 nan 0.000 0.431 113 G N 2.355 111.236 108.800 0.135 0.000 2.225 113 G HA2 -0.348 3.612 3.960 0.000 0.000 0.267 113 G HA3 -0.348 3.612 3.960 0.000 0.000 0.267 113 G C 0.027 175.053 174.900 0.210 0.000 1.024 113 G CA -0.008 45.190 45.100 0.164 0.000 0.784 113 G HN 0.507 nan 8.290 nan 0.000 0.507 114 F N 1.480 121.473 119.950 0.071 0.000 2.602 114 F HA 0.495 5.022 4.527 0.000 0.000 0.367 114 F C 1.009 176.842 175.800 0.055 0.000 1.126 114 F CA 0.734 58.768 58.000 0.057 0.000 1.321 114 F CB 0.501 39.464 39.000 -0.062 0.000 1.094 114 F HN 0.692 nan 8.300 nan 0.000 0.594 115 R N 3.630 123.709 120.500 -0.701 0.000 2.753 115 R HA 0.383 4.723 4.340 0.000 0.000 0.272 115 R C -1.991 174.070 176.300 -0.397 0.000 1.034 115 R CA -1.306 54.588 56.100 -0.343 0.000 0.869 115 R CB 0.884 31.134 30.300 -0.085 0.000 1.264 115 R HN 0.519 nan 8.270 nan 0.000 0.481 116 K N 1.798 122.107 120.400 -0.151 0.000 2.218 116 K HA 0.331 4.651 4.320 0.000 0.000 0.276 116 K C -0.056 176.526 176.600 -0.030 0.000 1.022 116 K CA -0.620 55.630 56.287 -0.061 0.000 0.946 116 K CB 0.910 33.397 32.500 -0.020 0.000 1.000 116 K HN 0.316 nan 8.250 nan 0.000 0.468 117 L N 2.052 123.273 121.223 -0.004 0.000 2.467 117 L HA 0.059 4.399 4.340 0.000 0.000 0.270 117 L C 1.125 178.013 176.870 0.030 0.000 1.205 117 L CA -0.053 54.823 54.840 0.060 0.000 0.828 117 L CB 0.241 42.382 42.059 0.138 0.000 1.101 117 L HN 0.804 nan 8.230 nan 0.000 0.479 118 T N -1.561 113.017 114.554 0.041 0.000 2.897 118 T HA 0.334 4.684 4.350 0.000 0.000 0.278 118 T C -2.022 172.708 174.700 0.050 0.000 0.981 118 T CA -1.851 60.269 62.100 0.032 0.000 0.973 118 T CB 1.605 70.481 68.868 0.012 0.000 1.092 118 T HN 0.310 nan 8.240 nan 0.000 0.543 119 P HA 0.020 nan 4.420 nan 0.000 0.217 119 P C 1.439 178.757 177.300 0.030 0.000 1.150 119 P CA 0.894 64.022 63.100 0.046 0.000 0.832 119 P CB 0.047 31.769 31.700 0.037 0.000 0.787 120 R N -0.108 120.400 120.500 0.013 0.000 2.115 120 R HA -0.090 4.250 4.340 0.000 0.000 0.230 120 R C 2.135 178.426 176.300 -0.016 0.000 1.111 120 R CA 1.091 57.186 56.100 -0.008 0.000 0.976 120 R CB -0.632 29.658 30.300 -0.016 0.000 0.870 120 R HN 0.359 nan 8.270 nan 0.000 0.445 121 E N 1.033 121.245 120.200 0.021 0.000 2.047 121 E HA -0.135 4.216 4.350 0.000 0.000 0.191 121 E C 1.992 178.635 176.600 0.071 0.000 0.987 121 E CA 0.965 57.394 56.400 0.049 0.000 0.799 121 E CB -0.103 29.682 29.700 0.142 0.000 0.752 121 E HN 0.264 nan 8.360 nan 0.000 0.449 122 L N 1.433 122.736 121.223 0.133 0.000 2.187 122 L HA -0.193 4.147 4.340 0.000 0.000 0.213 122 L C 1.585 178.516 176.870 0.102 0.000 1.100 122 L CA 0.671 55.635 54.840 0.205 0.000 0.765 122 L CB -0.364 41.799 42.059 0.173 0.000 0.904 122 L HN 0.067 nan 8.230 nan 0.000 0.437 123 D N -0.178 120.224 120.400 0.004 0.000 2.350 123 D HA -0.137 4.503 4.640 0.000 0.000 0.216 123 D C 2.079 178.286 176.300 -0.154 0.000 0.968 123 D CA 1.066 55.040 54.000 -0.043 0.000 0.894 123 D CB -0.016 40.757 40.800 -0.044 0.000 0.909 123 D HN 0.414 nan 8.370 nan 0.000 0.520 124 M N -0.813 118.579 119.600 -0.347 0.000 2.595 124 M HA 0.044 4.525 4.480 0.000 0.000 0.248 124 M C -0.293 175.501 176.300 -0.843 0.000 1.119 124 M CA 0.575 55.472 55.300 -0.673 0.000 1.079 124 M CB 0.308 32.276 32.600 -1.054 0.000 1.472 124 M HN -0.163 nan 8.290 nan 0.000 0.501 125 F N -1.111 118.822 119.950 -0.027 0.000 2.931 125 F HA 0.346 4.873 4.527 0.000 0.000 0.375 125 F C -2.093 173.776 175.800 0.114 0.000 1.243 125 F CA -2.344 55.681 58.000 0.041 0.000 1.206 125 F CB 0.152 39.165 39.000 0.021 0.000 1.643 125 F HN -0.170 nan 8.300 nan 0.000 0.593 126 P HA -0.182 nan 4.420 nan 0.000 0.216 126 P C 1.416 178.760 177.300 0.073 0.000 1.150 126 P CA 1.388 64.552 63.100 0.107 0.000 0.843 126 P CB 0.469 32.197 31.700 0.047 0.000 0.787 127 D N -2.105 118.346 120.400 0.084 0.000 2.224 127 D HA -0.073 4.567 4.640 0.000 0.000 0.205 127 D C 0.472 176.553 176.300 -0.365 0.000 0.965 127 D CA 0.555 54.449 54.000 -0.177 0.000 0.852 127 D CB -0.277 40.377 40.800 -0.243 0.000 0.947 127 D HN 0.141 nan 8.370 nan 0.000 0.494 128 Y N -0.465 119.887 120.300 0.087 0.000 2.298 128 Y HA 0.327 4.877 4.550 0.000 0.000 0.329 128 Y C 1.802 177.770 175.900 0.114 0.000 1.293 128 Y CA -0.146 58.007 58.100 0.089 0.000 1.388 128 Y CB 0.753 39.240 38.460 0.045 0.000 1.309 128 Y HN -0.301 nan 8.280 nan 0.000 0.544 129 R N 0.177 120.848 120.500 0.285 0.000 2.539 129 R HA 0.138 4.478 4.340 0.000 0.000 0.342 129 R C -1.422 175.062 176.300 0.306 0.000 0.941 129 R CA -0.077 56.161 56.100 0.230 0.000 1.146 129 R CB 0.491 30.886 30.300 0.158 0.000 1.541 129 R HN 0.756 nan 8.270 nan 0.000 0.525 130 Y N -0.710 119.701 120.300 0.185 0.000 2.592 130 Y HA 0.553 5.103 4.550 0.000 0.000 0.334 130 Y C -0.866 175.145 175.900 0.186 0.000 1.136 130 Y CA -0.430 57.758 58.100 0.147 0.000 1.042 130 Y CB 2.137 40.645 38.460 0.080 0.000 1.325 130 Y HN 0.099 nan 8.280 nan 0.000 0.457 131 G N 1.348 109.864 108.800 -0.474 0.000 2.430 131 G HA2 0.456 4.416 3.960 0.000 0.000 0.300 131 G HA3 0.456 4.416 3.960 0.000 0.000 0.300 131 G C -2.443 172.316 174.900 -0.235 0.000 1.330 131 G CA -0.825 44.129 45.100 -0.244 0.000 0.813 131 G HN 0.527 nan 8.290 nan 0.000 0.487 132 W N -1.377 119.945 121.300 0.037 0.000 3.040 132 W HA 0.827 5.487 4.660 0.000 0.000 0.344 132 W C -1.377 175.128 176.519 -0.023 0.000 1.201 132 W CA -1.580 55.680 57.345 -0.142 0.000 1.119 132 W CB 1.619 30.997 29.460 -0.136 0.000 1.478 132 W HN 0.536 nan 8.180 nan 0.000 0.586 133 F N 2.095 121.997 119.950 -0.080 0.000 2.608 133 F HA 0.538 5.065 4.527 0.000 0.000 0.309 133 F C -1.050 174.655 175.800 -0.158 0.000 1.103 133 F CA -0.667 57.226 58.000 -0.177 0.000 0.954 133 F CB 1.430 40.298 39.000 -0.221 0.000 1.267 133 F HN 0.507 nan 8.300 nan 0.000 0.444 134 N N 0.572 118.925 118.700 -0.579 0.000 3.322 134 N HA 0.484 5.224 4.740 0.000 0.000 0.233 134 N C -1.852 173.520 175.510 -0.230 0.000 1.399 134 N CA -0.894 52.107 53.050 -0.082 0.000 0.894 134 N CB 1.839 40.482 38.487 0.260 0.000 1.440 134 N HN 0.565 nan 8.380 nan 0.000 0.503 135 T N -1.834 112.732 114.554 0.021 0.000 2.925 135 T HA 0.797 5.147 4.350 0.000 0.000 0.285 135 T C -0.370 174.439 174.700 0.181 0.000 1.021 135 T CA -0.158 61.966 62.100 0.041 0.000 1.042 135 T CB 1.583 70.488 68.868 0.062 0.000 1.037 135 T HN 0.716 nan 8.240 nan 0.000 0.481 136 S N 1.569 117.405 115.700 0.227 0.000 3.341 136 S HA 0.802 5.273 4.470 0.000 0.000 0.326 136 S C -1.828 172.849 174.600 0.129 0.000 1.178 136 S CA -0.876 57.483 58.200 0.266 0.000 1.002 136 S CB 0.475 63.828 63.200 0.255 0.000 1.385 136 S HN 0.796 nan 8.310 nan 0.000 0.710 137 L N 1.305 122.572 121.223 0.073 0.000 2.393 137 L HA 0.649 4.989 4.340 0.000 0.000 0.260 137 L C -1.107 175.742 176.870 -0.035 0.000 1.002 137 L CA -0.696 54.106 54.840 -0.063 0.000 0.818 137 L CB 1.945 43.854 42.059 -0.251 0.000 1.369 137 L HN 0.565 nan 8.230 nan 0.000 0.412 138 I N 2.424 122.946 120.570 -0.079 0.000 2.437 138 I HA 0.389 4.559 4.170 0.000 0.000 0.298 138 I C -1.084 174.948 176.117 -0.142 0.000 0.984 138 I CA -0.628 60.617 61.300 -0.091 0.000 1.214 138 I CB 2.068 40.021 38.000 -0.077 0.000 1.365 138 I HN 0.290 nan 8.210 nan 0.000 0.469 139 L N 6.525 127.660 121.223 -0.147 0.000 2.529 139 L HA 0.356 4.696 4.340 0.000 0.000 0.260 139 L C -0.574 176.199 176.870 -0.161 0.000 0.997 139 L CA -0.156 54.549 54.840 -0.226 0.000 0.885 139 L CB 1.172 43.070 42.059 -0.268 0.000 1.185 139 L HN 0.477 nan 8.230 nan 0.000 0.442 140 E N 2.728 122.851 120.200 -0.129 0.000 2.299 140 E HA 0.189 4.539 4.350 0.000 0.000 0.272 140 E C 0.938 177.522 176.600 -0.027 0.000 1.043 140 E CA 0.511 56.862 56.400 -0.080 0.000 0.895 140 E CB 1.173 30.830 29.700 -0.071 0.000 1.011 140 E HN 0.862 nan 8.360 nan 0.000 0.432 141 G N 4.078 112.862 108.800 -0.027 0.000 2.476 141 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 141 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 141 G C 1.546 176.465 174.900 0.031 0.000 1.164 141 G CA 0.367 45.480 45.100 0.021 0.000 0.768 141 G HN 0.365 nan 8.290 nan 0.000 0.560 142 R N 0.838 121.324 120.500 -0.023 0.000 2.073 142 R HA -0.005 4.335 4.340 0.000 0.000 0.234 142 R C 2.465 178.772 176.300 0.012 0.000 1.134 142 R CA 1.783 57.866 56.100 -0.028 0.000 0.952 142 R CB -0.647 29.605 30.300 -0.079 0.000 0.850 142 R HN 0.399 nan 8.270 nan 0.000 0.433 143 K N -0.912 119.501 120.400 0.020 0.000 2.057 143 K HA -0.192 4.128 4.320 0.000 0.000 0.207 143 K C 2.109 178.797 176.600 0.145 0.000 1.049 143 K CA 1.389 57.706 56.287 0.050 0.000 0.931 143 K CB -0.313 32.192 32.500 0.007 0.000 0.714 143 K HN 0.094 nan 8.250 nan 0.000 0.440 144 Y N 1.525 121.812 120.300 -0.021 0.000 2.224 144 Y HA -0.150 4.400 4.550 0.000 0.000 0.289 144 Y C 1.648 177.620 175.900 0.120 0.000 1.146 144 Y CA 1.220 59.333 58.100 0.023 0.000 1.182 144 Y CB -0.218 38.205 38.460 -0.063 0.000 0.983 144 Y HN 0.007 nan 8.280 nan 0.000 0.524 145 L N -0.339 120.916 121.223 0.053 0.000 2.046 145 L HA -0.268 4.072 4.340 0.000 0.000 0.208 145 L C 2.422 179.278 176.870 -0.023 0.000 1.077 145 L CA 1.638 56.459 54.840 -0.032 0.000 0.747 145 L CB -0.622 41.444 42.059 0.012 0.000 0.896 145 L HN 0.272 nan 8.230 nan 0.000 0.432 146 Q N -1.252 118.559 119.800 0.018 0.000 2.119 146 Q HA -0.248 4.092 4.340 0.000 0.000 0.201 146 Q C 2.005 178.013 176.000 0.013 0.000 0.972 146 Q CA 1.799 57.592 55.803 -0.016 0.000 0.847 146 Q CB -0.313 28.426 28.738 0.001 0.000 0.903 146 Q HN 0.569 nan 8.270 nan 0.000 0.433 147 W N 1.705 122.945 121.300 -0.100 0.000 2.355 147 W HA -0.136 4.524 4.660 0.000 0.000 0.309 147 W C 1.657 178.100 176.519 -0.127 0.000 1.206 147 W CA 1.170 58.461 57.345 -0.089 0.000 1.284 147 W CB -0.208 29.236 29.460 -0.026 0.000 1.145 147 W HN -0.014 nan 8.180 nan 0.000 0.502 148 L N -0.078 121.126 121.223 -0.031 0.000 2.079 148 L HA -0.258 4.083 4.340 0.000 0.000 0.210 148 L C 2.412 179.143 176.870 -0.232 0.000 1.081 148 L CA 1.827 56.528 54.840 -0.232 0.000 0.752 148 L CB -1.334 40.624 42.059 -0.167 0.000 0.896 148 L HN -0.040 nan 8.230 nan 0.000 0.433 149 T N -0.659 113.784 114.554 -0.185 0.000 2.746 149 T HA -0.198 4.152 4.350 0.000 0.000 0.267 149 T C 1.725 176.247 174.700 -0.296 0.000 1.039 149 T CA 1.493 63.443 62.100 -0.250 0.000 1.142 149 T CB -0.157 68.484 68.868 -0.377 0.000 0.866 149 T HN 0.432 nan 8.240 nan 0.000 0.444 150 E N 0.478 120.489 120.200 -0.315 0.000 2.072 150 E HA -0.099 4.251 4.350 0.000 0.000 0.191 150 E C 2.599 178.997 176.600 -0.336 0.000 0.985 150 E CA 0.713 56.930 56.400 -0.305 0.000 0.801 150 E CB -0.069 29.456 29.700 -0.291 0.000 0.750 150 E HN 0.119 nan 8.360 nan 0.000 0.452 151 R N 0.837 121.038 120.500 -0.497 0.000 2.083 151 R HA -0.100 4.240 4.340 0.000 0.000 0.237 151 R C 2.293 178.411 176.300 -0.303 0.000 1.137 151 R CA 1.068 56.881 56.100 -0.479 0.000 0.951 151 R CB -0.779 29.097 30.300 -0.706 0.000 0.851 151 R HN 0.193 nan 8.270 nan 0.000 0.434 152 L N -0.594 120.502 121.223 -0.212 0.000 2.017 152 L HA -0.181 4.159 4.340 0.000 0.000 0.208 152 L C 2.157 178.990 176.870 -0.061 0.000 1.073 152 L CA 1.721 56.494 54.840 -0.113 0.000 0.745 152 L CB -0.735 41.398 42.059 0.124 0.000 0.894 152 L HN 0.234 nan 8.230 nan 0.000 0.432 153 T N -0.247 114.302 114.554 -0.008 0.000 2.720 153 T HA -0.222 4.128 4.350 0.000 0.000 0.268 153 T C 1.654 176.304 174.700 -0.083 0.000 1.037 153 T CA 1.799 63.889 62.100 -0.016 0.000 1.144 153 T CB -0.244 68.550 68.868 -0.123 0.000 0.864 153 T HN 0.589 nan 8.240 nan 0.000 0.444 154 E N 1.050 121.170 120.200 -0.132 0.000 2.274 154 E HA -0.083 4.268 4.350 0.000 0.000 0.194 154 E C 1.896 178.424 176.600 -0.120 0.000 0.996 154 E CA 0.637 56.966 56.400 -0.118 0.000 0.840 154 E CB -0.169 29.454 29.700 -0.127 0.000 0.772 154 E HN 0.362 nan 8.360 nan 0.000 0.491 155 R N 0.224 120.609 120.500 -0.192 0.000 2.313 155 R HA 0.094 4.434 4.340 0.000 0.000 0.199 155 R C 0.951 177.159 176.300 -0.153 0.000 0.958 155 R CA 0.540 56.487 56.100 -0.255 0.000 1.047 155 R CB 0.354 30.274 30.300 -0.635 0.000 0.955 155 R HN 0.450 nan 8.270 nan 0.000 0.481 156 G N 0.758 109.503 108.800 -0.091 0.000 2.176 156 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 156 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 156 G C 0.297 175.182 174.900 -0.026 0.000 0.979 156 G CA 0.005 45.091 45.100 -0.023 0.000 0.641 156 G HN 0.150 nan 8.290 nan 0.000 0.530 157 V N 1.255 121.117 119.914 -0.087 0.000 2.740 157 V HA 0.314 4.434 4.120 0.000 0.000 0.303 157 V C 0.861 176.879 176.094 -0.127 0.000 1.054 157 V CA 0.416 62.638 62.300 -0.130 0.000 1.106 157 V CB 1.264 32.940 31.823 -0.245 0.000 0.957 157 V HN 0.341 nan 8.190 nan 0.000 0.486 158 K N 3.965 124.261 120.400 -0.173 0.000 2.138 158 K HA 0.578 4.898 4.320 0.000 0.000 0.263 158 K C -1.231 175.122 176.600 -0.413 0.000 0.965 158 K CA -0.360 55.817 56.287 -0.182 0.000 0.868 158 K CB 1.505 33.955 32.500 -0.085 0.000 1.083 158 K HN 0.386 nan 8.250 nan 0.000 0.443 159 F N 1.867 121.545 119.950 -0.453 0.000 2.458 159 F HA 0.518 5.045 4.527 0.000 0.000 0.330 159 F C -0.312 175.132 175.800 -0.593 0.000 1.082 159 F CA -0.637 57.162 58.000 -0.336 0.000 0.995 159 F CB 0.893 39.657 39.000 -0.394 0.000 1.170 159 F HN 0.313 nan 8.300 nan 0.000 0.478 160 F N 2.434 122.680 119.950 0.493 0.000 2.588 160 F HA 0.387 4.914 4.527 0.000 0.000 0.314 160 F C -0.955 175.121 175.800 0.460 0.000 1.134 160 F CA -0.907 57.319 58.000 0.376 0.000 0.961 160 F CB 1.579 40.740 39.000 0.268 0.000 1.239 160 F HN 0.142 nan 8.300 nan 0.000 0.448 161 L N 4.860 126.401 121.223 0.530 0.000 2.283 161 L HA 0.595 4.935 4.340 0.000 0.000 0.287 161 L C -0.591 176.348 176.870 0.116 0.000 1.073 161 L CA 0.172 55.228 54.840 0.361 0.000 0.822 161 L CB -0.145 42.105 42.059 0.319 0.000 1.186 161 L HN 0.645 nan 8.230 nan 0.000 0.436 162 R N 3.881 124.376 120.500 -0.007 0.000 2.536 162 R HA 0.270 4.610 4.340 0.000 0.000 0.269 162 R C -1.240 174.975 176.300 -0.142 0.000 1.113 162 R CA -0.892 55.130 56.100 -0.131 0.000 0.948 162 R CB 1.723 31.823 30.300 -0.334 0.000 1.237 162 R HN 0.458 nan 8.270 nan 0.000 0.441 163 K N 2.822 123.132 120.400 -0.150 0.000 2.285 163 K HA 0.269 4.590 4.320 0.000 0.000 0.286 163 K C -0.573 175.945 176.600 -0.137 0.000 1.072 163 K CA -0.356 55.842 56.287 -0.149 0.000 0.913 163 K CB 1.041 33.447 32.500 -0.156 0.000 1.067 163 K HN 0.254 nan 8.250 nan 0.000 0.479 164 V N 4.945 124.796 119.914 -0.106 0.000 2.530 164 V HA 0.032 4.152 4.120 0.000 0.000 0.282 164 V C 0.925 176.941 176.094 -0.130 0.000 1.048 164 V CA -0.131 62.112 62.300 -0.095 0.000 0.997 164 V CB 1.395 33.202 31.823 -0.026 0.000 0.987 164 V HN 0.875 nan 8.190 nan 0.000 0.477 165 E N 2.389 122.509 120.200 -0.133 0.000 2.250 165 E HA 0.091 4.442 4.350 0.000 0.000 0.192 165 E C 0.601 177.099 176.600 -0.171 0.000 0.986 165 E CA 0.638 56.955 56.400 -0.137 0.000 0.849 165 E CB 0.597 30.229 29.700 -0.113 0.000 0.797 165 E HN 0.821 nan 8.360 nan 0.000 0.482 166 S N -1.470 114.112 115.700 -0.197 0.000 2.595 166 S HA 0.276 4.746 4.470 0.000 0.000 0.270 166 S C 0.051 174.513 174.600 -0.231 0.000 1.145 166 S CA -0.739 57.307 58.200 -0.256 0.000 0.825 166 S CB -0.178 62.939 63.200 -0.138 0.000 1.107 166 S HN -0.116 nan 8.310 nan 0.000 0.461 167 F N 1.140 121.082 119.950 -0.014 0.000 2.293 167 F HA 0.146 4.673 4.527 0.000 0.000 0.300 167 F C 2.586 178.217 175.800 -0.281 0.000 1.086 167 F CA 1.316 59.293 58.000 -0.038 0.000 1.375 167 F CB -0.451 38.614 39.000 0.107 0.000 1.045 167 F HN 0.908 nan 8.300 nan 0.000 0.516 168 E N 0.825 120.823 120.200 -0.337 0.000 2.049 168 E HA -0.314 4.036 4.350 0.000 0.000 0.198 168 E C 2.257 178.588 176.600 -0.449 0.000 1.007 168 E CA 1.669 57.510 56.400 -0.932 0.000 0.809 168 E CB -0.256 29.063 29.700 -0.634 0.000 0.749 168 E HN 0.553 nan 8.360 nan 0.000 0.450 169 E N -0.140 119.918 120.200 -0.237 0.000 2.097 169 E HA -0.210 4.140 4.350 0.000 0.000 0.196 169 E C 2.039 178.581 176.600 -0.098 0.000 1.000 169 E CA 1.716 58.029 56.400 -0.144 0.000 0.804 169 E CB 0.090 29.722 29.700 -0.112 0.000 0.740 169 E HN 0.228 nan 8.360 nan 0.000 0.454 170 V N 0.886 120.767 119.914 -0.054 0.000 2.453 170 V HA -0.146 3.974 4.120 0.000 0.000 0.247 170 V C 2.429 178.518 176.094 -0.008 0.000 1.048 170 V CA 1.458 63.774 62.300 0.027 0.000 1.049 170 V CB -0.528 31.366 31.823 0.118 0.000 0.672 170 V HN 0.423 nan 8.190 nan 0.000 0.457 171 A N 0.352 123.126 122.820 -0.076 0.000 1.898 171 A HA -0.195 4.125 4.320 0.000 0.000 0.216 171 A C 2.370 179.923 177.584 -0.052 0.000 1.181 171 A CA 1.557 53.561 52.037 -0.055 0.000 0.620 171 A CB -0.469 18.469 19.000 -0.103 0.000 0.819 171 A HN 0.487 nan 8.150 nan 0.000 0.442 172 R N -0.757 119.680 120.500 -0.105 0.000 2.152 172 R HA -0.103 4.237 4.340 0.000 0.000 0.232 172 R C 1.902 178.181 176.300 -0.035 0.000 1.117 172 R CA 0.899 56.960 56.100 -0.064 0.000 0.981 172 R CB -0.485 29.764 30.300 -0.085 0.000 0.870 172 R HN 0.501 nan 8.270 nan 0.000 0.451 173 G N -0.403 108.380 108.800 -0.029 0.000 3.061 173 G HA2 0.144 4.104 3.960 0.000 0.000 0.208 173 G HA3 0.144 4.104 3.960 0.000 0.000 0.208 173 G C 0.813 175.711 174.900 -0.003 0.000 1.175 173 G CA 0.369 45.462 45.100 -0.012 0.000 0.812 173 G HN 0.449 nan 8.290 nan 0.000 0.523 174 G N -1.372 107.427 108.800 -0.001 0.000 2.143 174 G HA2 0.076 4.036 3.960 0.000 0.000 0.249 174 G HA3 0.076 4.036 3.960 0.000 0.000 0.249 174 G C 0.515 175.420 174.900 0.007 0.000 0.981 174 G CA 0.190 45.293 45.100 0.005 0.000 0.665 174 G HN 1.395 nan 8.290 nan 0.000 0.528 175 A N 0.118 122.942 122.820 0.007 0.000 2.454 175 A HA 0.554 4.875 4.320 0.000 0.000 0.260 175 A C 1.206 178.801 177.584 0.018 0.000 1.106 175 A CA 0.694 52.733 52.037 0.004 0.000 0.780 175 A CB 0.341 19.340 19.000 -0.001 0.000 1.044 175 A HN 0.193 nan 8.150 nan 0.000 0.498 176 D N 1.109 121.520 120.400 0.018 0.000 2.162 176 D HA 0.070 4.711 4.640 0.000 0.000 0.203 176 D C 0.321 176.635 176.300 0.023 0.000 0.967 176 D CA 1.411 55.422 54.000 0.018 0.000 0.840 176 D CB 0.109 40.917 40.800 0.013 0.000 0.972 176 D HN 0.274 nan 8.370 nan 0.000 0.482 177 V N 0.651 120.587 119.914 0.037 0.000 2.971 177 V HA 0.430 4.550 4.120 0.000 0.000 0.309 177 V C -0.615 175.489 176.094 0.017 0.000 1.130 177 V CA -0.812 61.515 62.300 0.044 0.000 0.964 177 V CB 3.169 35.076 31.823 0.141 0.000 1.029 177 V HN -0.125 nan 8.190 nan 0.000 0.427 178 I N 3.998 124.563 120.570 -0.009 0.000 2.569 178 I HA 0.510 4.680 4.170 0.000 0.000 0.290 178 I C -1.056 175.036 176.117 -0.042 0.000 1.088 178 I CA -0.429 60.861 61.300 -0.016 0.000 1.047 178 I CB 2.269 40.274 38.000 0.007 0.000 1.237 178 I HN 0.414 nan 8.210 nan 0.000 0.421 179 I N 4.873 125.432 120.570 -0.017 0.000 2.330 179 I HA 0.247 4.417 4.170 0.000 0.000 0.289 179 I C -0.200 175.961 176.117 0.073 0.000 1.001 179 I CA -0.510 60.786 61.300 -0.006 0.000 1.193 179 I CB 1.263 39.245 38.000 -0.029 0.000 1.345 179 I HN 0.492 nan 8.210 nan 0.000 0.461 180 N N 6.133 124.901 118.700 0.114 0.000 2.406 180 N HA 0.240 4.980 4.740 0.000 0.000 0.251 180 N C -0.793 174.903 175.510 0.310 0.000 1.069 180 N CA -0.259 52.956 53.050 0.276 0.000 0.947 180 N CB 0.684 39.427 38.487 0.426 0.000 1.111 180 N HN 0.586 nan 8.380 nan 0.000 0.497 181 C N 2.592 122.044 119.300 0.254 0.000 2.955 181 C HA 0.187 4.647 4.460 0.000 0.000 0.229 181 C C 1.587 176.725 174.990 0.247 0.000 1.842 181 C CA -0.518 58.657 59.018 0.260 0.000 1.539 181 C CB -1.315 26.536 27.740 0.184 0.000 2.869 181 C HN 0.827 nan 8.230 nan 0.000 0.503 182 T N -1.800 112.896 114.554 0.236 0.000 3.160 182 T HA 0.359 4.709 4.350 0.000 0.000 0.257 182 T C 1.379 176.261 174.700 0.302 0.000 1.147 182 T CA 0.918 63.161 62.100 0.240 0.000 1.064 182 T CB 0.055 69.027 68.868 0.173 0.000 0.949 182 T HN 1.049 nan 8.240 nan 0.000 0.526 183 G N 1.846 110.790 108.800 0.241 0.000 2.581 183 G HA2 -0.364 3.596 3.960 0.000 0.000 0.291 183 G HA3 -0.364 3.596 3.960 0.000 0.000 0.291 183 G C 0.955 175.838 174.900 -0.029 0.000 1.277 183 G CA 1.371 46.567 45.100 0.159 0.000 0.959 183 G HN 1.149 nan 8.290 nan 0.000 0.554 184 V N -3.135 116.601 119.914 -0.297 0.000 2.660 184 V HA -0.117 4.003 4.120 0.000 0.000 0.257 184 V C 2.098 178.020 176.094 -0.287 0.000 1.088 184 V CA 2.655 64.710 62.300 -0.408 0.000 1.106 184 V CB -0.761 30.619 31.823 -0.739 0.000 0.686 184 V HN 0.670 nan 8.190 nan 0.000 0.481 185 W N 0.210 121.575 121.300 0.109 0.000 3.256 185 W HA 0.497 5.157 4.660 0.000 0.000 0.269 185 W C 2.362 178.843 176.519 -0.063 0.000 1.310 185 W CA 0.124 57.504 57.345 0.057 0.000 1.673 185 W CB -0.506 28.982 29.460 0.046 0.000 1.115 185 W HN 0.432 nan 8.180 nan 0.000 0.686 186 A N 1.077 123.884 122.820 -0.022 0.000 2.024 186 A HA -0.085 4.235 4.320 0.000 0.000 0.220 186 A C 2.387 179.878 177.584 -0.155 0.000 1.164 186 A CA 2.017 53.910 52.037 -0.240 0.000 0.643 186 A CB -1.158 17.259 19.000 -0.970 0.000 0.806 186 A HN 0.270 nan 8.150 nan 0.000 0.451 187 G N -0.567 108.184 108.800 -0.081 0.000 2.450 187 G HA2 -0.139 3.821 3.960 0.000 0.000 0.220 187 G HA3 -0.139 3.821 3.960 0.000 0.000 0.220 187 G C 1.461 176.355 174.900 -0.010 0.000 1.130 187 G CA 1.188 46.280 45.100 -0.013 0.000 0.760 187 G HN 0.334 nan 8.290 nan 0.000 0.557 188 V N 0.794 120.701 119.914 -0.012 0.000 2.343 188 V HA -0.087 4.033 4.120 0.000 0.000 0.247 188 V C 2.758 178.798 176.094 -0.091 0.000 1.051 188 V CA 1.364 63.639 62.300 -0.041 0.000 1.036 188 V CB -0.259 31.548 31.823 -0.026 0.000 0.654 188 V HN 0.373 nan 8.190 nan 0.000 0.451 189 L N -0.794 120.345 121.223 -0.141 0.000 2.478 189 L HA 0.115 4.455 4.340 0.000 0.000 0.223 189 L C 0.955 177.734 176.870 -0.152 0.000 1.140 189 L CA 0.615 55.256 54.840 -0.333 0.000 0.842 189 L CB -0.008 41.636 42.059 -0.691 0.000 0.953 189 L HN 0.471 nan 8.230 nan 0.000 0.452 190 Q N 0.132 119.946 119.800 0.024 0.000 2.857 190 Q HA 0.187 4.527 4.340 0.000 0.000 0.214 190 Q C -2.745 173.314 176.000 0.098 0.000 0.912 190 Q CA -1.220 54.669 55.803 0.144 0.000 1.183 190 Q CB 1.470 30.429 28.738 0.367 0.000 1.689 190 Q HN -0.187 nan 8.270 nan 0.000 0.565 191 P HA 0.072 nan 4.420 nan 0.000 0.264 191 P C -1.028 176.319 177.300 0.079 0.000 1.179 191 P CA 0.505 63.642 63.100 0.061 0.000 0.763 191 P CB 0.429 32.161 31.700 0.053 0.000 0.806 192 D N 3.201 123.649 120.400 0.080 0.000 2.452 192 D HA 0.169 4.809 4.640 0.000 0.000 0.226 192 D C -2.281 174.075 176.300 0.092 0.000 1.366 192 D CA -1.750 52.312 54.000 0.102 0.000 0.986 192 D CB 1.122 42.025 40.800 0.170 0.000 1.420 192 D HN 0.025 nan 8.370 nan 0.000 0.583 193 P HA 0.105 nan 4.420 nan 0.000 0.229 193 P C 1.584 178.928 177.300 0.073 0.000 1.160 193 P CA 0.285 63.426 63.100 0.069 0.000 0.777 193 P CB 0.515 32.248 31.700 0.055 0.000 0.814 194 L N -1.720 119.550 121.223 0.078 0.000 2.313 194 L HA 0.028 4.368 4.340 0.000 0.000 0.214 194 L C 1.058 177.981 176.870 0.089 0.000 1.119 194 L CA -0.039 54.846 54.840 0.076 0.000 0.809 194 L CB -0.361 41.738 42.059 0.067 0.000 0.933 194 L HN 0.046 nan 8.230 nan 0.000 0.449 195 L N 0.789 122.079 121.223 0.111 0.000 2.331 195 L HA 0.243 4.583 4.340 0.000 0.000 0.278 195 L C -0.404 176.512 176.870 0.076 0.000 1.106 195 L CA 0.640 55.547 54.840 0.112 0.000 0.824 195 L CB 0.740 42.891 42.059 0.152 0.000 1.142 195 L HN 0.101 nan 8.230 nan 0.000 0.443 196 Q N 5.987 125.803 119.800 0.026 0.000 2.418 196 Q HA 0.469 4.809 4.340 0.000 0.000 0.282 196 Q C -2.641 173.235 176.000 -0.207 0.000 1.044 196 Q CA -1.855 53.921 55.803 -0.045 0.000 0.813 196 Q CB 2.785 31.522 28.738 -0.002 0.000 1.428 196 Q HN 0.431 nan 8.270 nan 0.000 0.402 197 P HA 0.092 nan 4.420 nan 0.000 0.281 197 P C -0.566 176.534 177.300 -0.333 0.000 1.252 197 P CA -0.058 62.624 63.100 -0.697 0.000 0.778 197 P CB 0.787 31.469 31.700 -1.697 0.000 0.895 198 G N 3.838 112.509 108.800 -0.215 0.000 3.005 198 G HA2 0.222 4.182 3.960 0.000 0.000 0.342 198 G HA3 0.222 4.182 3.960 0.000 0.000 0.342 198 G C 0.146 174.898 174.900 -0.247 0.000 1.101 198 G CA -0.542 44.429 45.100 -0.216 0.000 1.225 198 G HN 0.475 nan 8.290 nan 0.000 0.462 199 R N 1.523 121.989 120.500 -0.058 0.000 2.643 199 R HA 0.467 4.807 4.340 0.000 0.000 0.270 199 R C 0.053 176.275 176.300 -0.131 0.000 1.061 199 R CA 0.333 56.417 56.100 -0.026 0.000 1.107 199 R CB 0.642 31.017 30.300 0.125 0.000 0.999 199 R HN 0.464 nan 8.270 nan 0.000 0.460 200 G N 2.797 111.491 108.800 -0.176 0.000 2.753 200 G HA2 0.220 4.180 3.960 0.000 0.000 0.295 200 G HA3 0.220 4.180 3.960 0.000 0.000 0.295 200 G C -1.536 173.311 174.900 -0.088 0.000 1.437 200 G CA -0.603 44.433 45.100 -0.107 0.000 1.094 200 G HN 0.555 nan 8.290 nan 0.000 0.540 201 Q N 0.066 119.845 119.800 -0.035 0.000 2.204 201 Q HA 0.784 5.124 4.340 0.000 0.000 0.254 201 Q C -0.052 175.955 176.000 0.011 0.000 0.981 201 Q CA -0.826 54.974 55.803 -0.006 0.000 0.897 201 Q CB 2.750 31.498 28.738 0.017 0.000 1.273 201 Q HN 0.731 nan 8.270 nan 0.000 0.464 202 I N -2.501 118.108 120.570 0.063 0.000 3.195 202 I HA 0.617 4.787 4.170 0.000 0.000 0.313 202 I C -1.337 174.858 176.117 0.130 0.000 1.237 202 I CA -1.246 60.100 61.300 0.076 0.000 0.963 202 I CB 2.054 40.124 38.000 0.117 0.000 1.278 202 I HN 0.489 nan 8.210 nan 0.000 0.460 203 I N 2.004 122.649 120.570 0.126 0.000 2.533 203 I HA 0.426 4.596 4.170 0.000 0.000 0.290 203 I C -0.612 175.608 176.117 0.172 0.000 1.056 203 I CA -0.713 60.675 61.300 0.146 0.000 1.057 203 I CB 2.223 40.311 38.000 0.147 0.000 1.240 203 I HN 0.520 nan 8.210 nan 0.000 0.423 204 K N 4.573 125.098 120.400 0.209 0.000 2.156 204 K HA 0.730 5.050 4.320 0.000 0.000 0.271 204 K C -1.063 175.618 176.600 0.136 0.000 0.995 204 K CA -0.581 55.817 56.287 0.184 0.000 0.890 204 K CB 2.506 35.150 32.500 0.240 0.000 1.073 204 K HN 0.272 nan 8.250 nan 0.000 0.454 205 V N 1.700 121.674 119.914 0.102 0.000 3.007 205 V HA 0.119 4.239 4.120 0.000 0.000 0.311 205 V C -1.311 174.801 176.094 0.030 0.000 1.120 205 V CA -0.850 61.507 62.300 0.094 0.000 0.980 205 V CB 2.416 34.323 31.823 0.141 0.000 1.033 205 V HN 0.730 nan 8.190 nan 0.000 0.429 206 D N 2.967 123.385 120.400 0.031 0.000 2.359 206 D HA 0.687 5.327 4.640 0.000 0.000 0.230 206 D C -0.258 175.986 176.300 -0.093 0.000 1.118 206 D CA 0.103 54.097 54.000 -0.010 0.000 0.844 206 D CB 1.302 42.124 40.800 0.037 0.000 1.059 206 D HN 0.836 nan 8.370 nan 0.000 0.493 207 A N 4.832 127.475 122.820 -0.295 0.000 3.044 207 A HA 0.378 4.698 4.320 0.000 0.000 0.289 207 A C -2.235 174.853 177.584 -0.825 0.000 1.236 207 A CA -0.853 50.655 52.037 -0.882 0.000 0.871 207 A CB 0.944 19.337 19.000 -1.012 0.000 1.424 207 A HN 0.403 nan 8.150 nan 0.000 0.564 208 P HA -0.106 nan 4.420 nan 0.000 0.226 208 P C 1.156 178.412 177.300 -0.072 0.000 1.153 208 P CA 1.048 64.059 63.100 -0.147 0.000 0.777 208 P CB -0.226 31.495 31.700 0.036 0.000 0.794 209 W N -0.638 120.685 121.300 0.038 0.000 2.825 209 W HA 0.147 4.807 4.660 0.000 0.000 0.243 209 W C -0.018 176.526 176.519 0.041 0.000 1.293 209 W CA -0.240 57.126 57.345 0.034 0.000 1.403 209 W CB -1.396 28.081 29.460 0.029 0.000 1.134 209 W HN -0.246 nan 8.180 nan 0.000 0.666 210 L N 3.241 124.226 121.223 -0.396 0.000 2.283 210 L HA 0.239 4.579 4.340 0.000 0.000 0.287 210 L C 1.005 177.840 176.870 -0.058 0.000 1.073 210 L CA -0.340 54.391 54.840 -0.181 0.000 0.822 210 L CB 0.822 42.706 42.059 -0.292 0.000 1.186 210 L HN -0.071 nan 8.230 nan 0.000 0.436 211 K N 1.366 121.786 120.400 0.033 0.000 2.353 211 K HA 0.259 4.579 4.320 0.000 0.000 0.195 211 K C -0.076 176.553 176.600 0.048 0.000 1.031 211 K CA 0.102 56.414 56.287 0.042 0.000 1.079 211 K CB 0.319 32.858 32.500 0.065 0.000 0.857 211 K HN 0.487 nan 8.250 nan 0.000 0.535 212 N N 0.920 119.658 118.700 0.063 0.000 2.265 212 N HA 0.272 5.012 4.740 0.000 0.000 0.300 212 N C -0.550 174.990 175.510 0.049 0.000 1.148 212 N CA -0.658 52.398 53.050 0.009 0.000 0.772 212 N CB 1.401 39.917 38.487 0.048 0.000 1.434 212 N HN -0.099 nan 8.380 nan 0.000 0.481 213 F N -0.116 119.848 119.950 0.022 0.000 2.380 213 F HA 0.730 5.257 4.527 0.000 0.000 0.325 213 F C -0.149 175.695 175.800 0.074 0.000 1.136 213 F CA -0.669 57.340 58.000 0.016 0.000 1.171 213 F CB 0.516 39.492 39.000 -0.039 0.000 1.230 213 F HN 0.224 nan 8.300 nan 0.000 0.554 214 I N 3.609 124.368 120.570 0.314 0.000 2.586 214 I HA 0.387 4.557 4.170 0.000 0.000 0.288 214 I C -1.159 175.036 176.117 0.131 0.000 1.147 214 I CA -0.476 60.917 61.300 0.155 0.000 1.047 214 I CB 2.090 40.112 38.000 0.037 0.000 1.244 214 I HN 0.598 nan 8.210 nan 0.000 0.429 215 I N 4.702 125.310 120.570 0.063 0.000 2.478 215 I HA 0.331 4.501 4.170 0.000 0.000 0.287 215 I C -0.193 175.726 176.117 -0.330 0.000 1.042 215 I CA -0.329 60.940 61.300 -0.051 0.000 1.067 215 I CB 2.420 40.426 38.000 0.011 0.000 1.233 215 I HN 0.462 nan 8.210 nan 0.000 0.431 216 T N 3.949 118.275 114.554 -0.380 0.000 2.922 216 T HA 0.477 4.827 4.350 0.000 0.000 0.285 216 T C -0.828 173.536 174.700 -0.559 0.000 1.005 216 T CA -0.335 61.471 62.100 -0.491 0.000 1.061 216 T CB 0.696 69.384 68.868 -0.300 0.000 1.007 216 T HN 0.421 nan 8.240 nan 0.000 0.502 217 H N 0.601 119.505 119.070 -0.277 0.000 2.679 217 H HA 0.507 5.063 4.556 0.000 0.000 0.360 217 H C -1.024 174.318 175.328 0.023 0.000 1.105 217 H CA -0.754 55.199 56.048 -0.159 0.000 1.196 217 H CB 1.471 31.014 29.762 -0.364 0.000 1.636 217 H HN 0.387 nan 8.280 nan 0.000 0.531 218 D N 2.948 123.442 120.400 0.157 0.000 2.542 218 D HA 0.152 4.792 4.640 0.000 0.000 0.252 218 D C 0.591 176.952 176.300 0.101 0.000 1.222 218 D CA -0.417 53.661 54.000 0.129 0.000 0.895 218 D CB 1.280 42.130 40.800 0.083 0.000 1.207 218 D HN 0.515 nan 8.370 nan 0.000 0.558 219 L N 2.562 123.853 121.223 0.112 0.000 2.083 219 L HA -0.085 4.255 4.340 0.000 0.000 0.209 219 L C 2.008 178.893 176.870 0.026 0.000 1.083 219 L CA 0.996 55.878 54.840 0.071 0.000 0.752 219 L CB -0.079 42.024 42.059 0.074 0.000 0.899 219 L HN 0.451 nan 8.230 nan 0.000 0.433 220 E N 0.076 120.293 120.200 0.027 0.000 2.028 220 E HA -0.212 4.138 4.350 0.000 0.000 0.191 220 E C 2.234 178.834 176.600 0.001 0.000 0.988 220 E CA 0.777 57.183 56.400 0.010 0.000 0.799 220 E CB -0.113 29.596 29.700 0.014 0.000 0.755 220 E HN 0.289 nan 8.360 nan 0.000 0.447 221 R N 0.570 121.076 120.500 0.010 0.000 2.285 221 R HA -0.032 4.308 4.340 0.000 0.000 0.213 221 R C 0.128 176.415 176.300 -0.022 0.000 1.068 221 R CA 0.687 56.791 56.100 0.005 0.000 1.004 221 R CB -0.127 30.186 30.300 0.023 0.000 0.873 221 R HN 0.221 nan 8.270 nan 0.000 0.467 222 G N 0.488 109.256 108.800 -0.052 0.000 2.690 222 G HA2 -0.241 3.719 3.960 0.000 0.000 0.686 222 G HA3 -0.241 3.719 3.960 0.000 0.000 0.686 222 G C -0.459 174.329 174.900 -0.187 0.000 1.277 222 G CA -0.413 44.602 45.100 -0.142 0.000 0.799 222 G HN 0.258 nan 8.290 nan 0.000 0.613 223 I N 1.435 121.783 120.570 -0.371 0.000 2.752 223 I HA 0.274 4.444 4.170 0.000 0.000 0.287 223 I C 1.370 177.292 176.117 -0.325 0.000 1.188 223 I CA 0.505 61.514 61.300 -0.486 0.000 1.427 223 I CB 0.047 37.582 38.000 -0.776 0.000 1.365 223 I HN 1.019 nan 8.210 nan 0.000 0.585 224 Y N 3.401 123.779 120.300 0.131 0.000 4.881 224 Y HA -0.281 4.269 4.550 0.000 0.000 0.241 224 Y C 0.732 176.757 175.900 0.208 0.000 0.985 224 Y CA 0.361 58.634 58.100 0.289 0.000 1.976 224 Y CB -2.554 36.219 38.460 0.522 0.000 1.528 224 Y HN 0.619 nan 8.280 nan 0.000 0.581 225 N N 0.411 119.228 118.700 0.196 0.000 2.575 225 N HA 0.322 5.062 4.740 0.000 0.000 0.275 225 N C -0.185 175.369 175.510 0.074 0.000 1.202 225 N CA 0.638 53.764 53.050 0.126 0.000 0.945 225 N CB 1.054 39.591 38.487 0.084 0.000 1.247 225 N HN 0.268 nan 8.380 nan 0.000 0.510 226 S N 0.265 116.009 115.700 0.073 0.000 2.547 226 S HA 0.442 4.912 4.470 0.000 0.000 0.270 226 S C -2.837 171.754 174.600 -0.016 0.000 1.150 226 S CA -1.060 57.158 58.200 0.029 0.000 0.850 226 S CB 1.361 64.579 63.200 0.030 0.000 1.118 226 S HN -0.110 nan 8.310 nan 0.000 0.461 227 P HA 0.260 nan 4.420 nan 0.000 0.265 227 P C -1.407 175.872 177.300 -0.036 0.000 1.187 227 P CA 0.348 63.384 63.100 -0.107 0.000 0.766 227 P CB -0.133 31.530 31.700 -0.061 0.000 0.820 228 Y N 0.364 120.633 120.300 -0.052 0.000 2.581 228 Y HA 0.766 5.316 4.550 0.000 0.000 0.337 228 Y C -1.556 174.323 175.900 -0.036 0.000 1.108 228 Y CA -1.825 56.240 58.100 -0.059 0.000 1.033 228 Y CB 0.815 39.240 38.460 -0.059 0.000 1.318 228 Y HN 0.178 nan 8.280 nan 0.000 0.459 229 I N 4.300 125.034 120.570 0.274 0.000 2.534 229 I HA 0.551 4.721 4.170 0.000 0.000 0.288 229 I C -1.192 175.033 176.117 0.181 0.000 1.077 229 I CA -0.798 60.610 61.300 0.179 0.000 1.051 229 I CB 2.210 40.263 38.000 0.087 0.000 1.234 229 I HN 0.635 nan 8.210 nan 0.000 0.425 230 I N 7.326 127.979 120.570 0.138 0.000 2.529 230 I HA 0.313 4.483 4.170 0.000 0.000 0.284 230 I C -2.602 173.542 176.117 0.044 0.000 1.088 230 I CA -1.795 59.559 61.300 0.090 0.000 1.062 230 I CB 2.493 40.484 38.000 -0.014 0.000 1.218 230 I HN 0.180 nan 8.210 nan 0.000 0.442 231 P HA 0.208 nan 4.420 nan 0.000 0.269 231 P C -0.001 177.295 177.300 -0.008 0.000 1.209 231 P CA 0.026 63.128 63.100 0.003 0.000 0.776 231 P CB 0.942 32.651 31.700 0.015 0.000 0.876 232 G N 0.654 109.437 108.800 -0.027 0.000 3.176 232 G HA2 0.374 4.334 3.960 0.000 0.000 0.272 232 G HA3 0.374 4.334 3.960 0.000 0.000 0.272 232 G C 0.561 175.437 174.900 -0.040 0.000 1.349 232 G CA -0.785 44.292 45.100 -0.039 0.000 0.953 232 G HN 0.359 nan 8.290 nan 0.000 0.559 233 L N -0.756 120.439 121.223 -0.048 0.000 1.994 233 L HA -0.071 4.269 4.340 0.000 0.000 0.208 233 L C 2.844 179.693 176.870 -0.034 0.000 1.071 233 L CA 1.431 56.245 54.840 -0.044 0.000 0.745 233 L CB -0.268 41.760 42.059 -0.051 0.000 0.892 233 L HN 0.498 nan 8.230 nan 0.000 0.431 234 Q N -1.342 118.438 119.800 -0.033 0.000 2.392 234 Q HA 0.317 4.657 4.340 0.000 0.000 0.219 234 Q C 0.254 176.239 176.000 -0.025 0.000 0.895 234 Q CA 0.255 56.044 55.803 -0.025 0.000 0.929 234 Q CB 1.141 29.869 28.738 -0.017 0.000 1.077 234 Q HN 0.470 nan 8.270 nan 0.000 0.532 235 A N 0.068 122.871 122.820 -0.029 0.000 2.564 235 A HA 0.655 4.975 4.320 0.000 0.000 0.288 235 A C -1.176 176.389 177.584 -0.033 0.000 1.164 235 A CA -0.553 51.468 52.037 -0.027 0.000 0.712 235 A CB 1.470 20.470 19.000 -0.001 0.000 1.303 235 A HN -0.026 nan 8.150 nan 0.000 0.418 236 V N 0.780 120.673 119.914 -0.035 0.000 2.472 236 V HA 0.537 4.657 4.120 0.000 0.000 0.290 236 V C 0.050 176.157 176.094 0.022 0.000 1.037 236 V CA -0.280 62.004 62.300 -0.027 0.000 0.908 236 V CB 1.620 33.395 31.823 -0.081 0.000 0.985 236 V HN 0.865 nan 8.190 nan 0.000 0.454 237 T N 6.224 120.803 114.554 0.042 0.000 2.749 237 T HA 0.551 4.901 4.350 0.000 0.000 0.287 237 T C -0.475 174.295 174.700 0.117 0.000 0.970 237 T CA -0.299 61.852 62.100 0.085 0.000 0.980 237 T CB 0.794 69.715 68.868 0.087 0.000 0.924 237 T HN 0.190 nan 8.240 nan 0.000 0.456 238 L N 3.270 124.546 121.223 0.088 0.000 2.325 238 L HA 0.831 5.171 4.340 0.000 0.000 0.279 238 L C 0.750 177.560 176.870 -0.099 0.000 1.054 238 L CA 0.298 55.151 54.840 0.021 0.000 0.804 238 L CB 1.284 43.372 42.059 0.048 0.000 1.200 238 L HN 0.876 nan 8.230 nan 0.000 0.436 239 G N 0.212 108.765 108.800 -0.412 0.000 2.682 239 G HA2 0.582 4.542 3.960 0.000 0.000 0.303 239 G HA3 0.582 4.542 3.960 0.000 0.000 0.303 239 G C -0.413 173.925 174.900 -0.936 0.000 1.341 239 G CA -0.042 44.593 45.100 -0.776 0.000 0.784 239 G HN 0.855 nan 8.290 nan 0.000 0.497 240 G N -0.986 107.354 108.800 -0.767 0.000 3.442 240 G HA2 0.503 4.463 3.960 0.000 0.000 0.224 240 G HA3 0.503 4.463 3.960 0.000 0.000 0.224 240 G C -0.097 174.768 174.900 -0.058 0.000 0.988 240 G CA 1.069 45.954 45.100 -0.359 0.000 1.133 240 G HN 1.801 nan 8.290 nan 0.000 0.659 241 T N -2.012 112.559 114.554 0.027 0.000 2.912 241 T HA 0.760 5.110 4.350 0.000 0.000 0.299 241 T C -1.642 173.188 174.700 0.216 0.000 1.052 241 T CA -1.068 61.101 62.100 0.116 0.000 0.996 241 T CB 2.696 71.602 68.868 0.063 0.000 1.070 241 T HN 0.976 nan 8.240 nan 0.000 0.465 242 F N 2.050 122.055 119.950 0.091 0.000 2.831 242 F HA 0.487 5.014 4.527 0.000 0.000 0.346 242 F C -1.178 174.659 175.800 0.061 0.000 1.224 242 F CA -0.687 57.376 58.000 0.104 0.000 1.048 242 F CB 2.005 41.092 39.000 0.145 0.000 1.339 242 F HN 0.737 nan 8.300 nan 0.000 0.514 243 Q N 5.387 125.350 119.800 0.272 0.000 2.394 243 Q HA 0.502 4.842 4.340 0.000 0.000 0.261 243 Q C -0.914 175.177 176.000 0.151 0.000 1.023 243 Q CA -0.893 55.030 55.803 0.201 0.000 0.720 243 Q CB 2.650 31.458 28.738 0.117 0.000 1.241 243 Q HN 0.399 nan 8.270 nan 0.000 0.483 244 V N 1.625 121.653 119.914 0.190 0.000 2.655 244 V HA 0.260 4.380 4.120 0.000 0.000 0.300 244 V C 1.426 177.540 176.094 0.034 0.000 1.044 244 V CA 1.240 63.608 62.300 0.113 0.000 1.095 244 V CB 0.640 32.545 31.823 0.136 0.000 0.952 244 V HN 1.116 nan 8.190 nan 0.000 0.485 245 G N 3.692 112.461 108.800 -0.052 0.000 2.205 245 G HA2 -0.277 3.683 3.960 0.000 0.000 0.261 245 G HA3 -0.277 3.683 3.960 0.000 0.000 0.261 245 G C 0.369 175.232 174.900 -0.062 0.000 0.980 245 G CA 0.284 45.357 45.100 -0.045 0.000 0.632 245 G HN 0.785 nan 8.290 nan 0.000 0.533 246 N N 0.020 118.678 118.700 -0.069 0.000 2.422 246 N HA 0.344 5.084 4.740 0.000 0.000 0.264 246 N C 0.411 175.873 175.510 -0.080 0.000 1.063 246 N CA -0.668 52.393 53.050 0.018 0.000 0.959 246 N CB 0.344 38.885 38.487 0.090 0.000 1.087 246 N HN 0.315 nan 8.380 nan 0.000 0.483 247 W N 1.858 123.159 121.300 0.002 0.000 3.239 247 W HA 0.279 4.939 4.660 0.000 0.000 0.348 247 W C -0.004 176.612 176.519 0.162 0.000 1.183 247 W CA -0.574 56.676 57.345 -0.158 0.000 1.819 247 W CB 0.125 29.448 29.460 -0.228 0.000 1.091 247 W HN 0.366 nan 8.180 nan 0.000 0.629 248 N N 1.476 120.437 118.700 0.435 0.000 2.497 248 N HA -0.011 4.729 4.740 0.000 0.000 0.268 248 N C 1.101 176.919 175.510 0.513 0.000 1.171 248 N CA 0.370 53.654 53.050 0.390 0.000 0.948 248 N CB 0.722 39.349 38.487 0.234 0.000 1.069 248 N HN 0.409 nan 8.380 nan 0.000 0.460 249 E N 1.120 121.597 120.200 0.461 0.000 2.474 249 E HA 0.098 4.448 4.350 0.000 0.000 0.195 249 E C -0.011 176.674 176.600 0.142 0.000 1.039 249 E CA 0.021 56.615 56.400 0.323 0.000 0.881 249 E CB 0.347 30.321 29.700 0.458 0.000 0.970 249 E HN 0.336 nan 8.360 nan 0.000 0.486 250 I N 2.884 123.534 120.570 0.134 0.000 2.428 250 I HA 0.113 4.283 4.170 0.000 0.000 0.289 250 I C 0.295 176.439 176.117 0.045 0.000 1.019 250 I CA -0.740 60.607 61.300 0.078 0.000 1.351 250 I CB 0.545 38.590 38.000 0.075 0.000 1.412 250 I HN 0.044 nan 8.210 nan 0.000 0.513 251 N N 5.196 123.905 118.700 0.014 0.000 2.513 251 N HA 0.041 4.781 4.740 0.000 0.000 0.268 251 N C -0.197 175.318 175.510 0.008 0.000 1.180 251 N CA -0.079 52.971 53.050 -0.000 0.000 0.948 251 N CB 0.511 38.975 38.487 -0.039 0.000 1.083 251 N HN 0.615 nan 8.380 nan 0.000 0.455 252 N N 0.534 119.250 118.700 0.027 0.000 2.361 252 N HA 0.268 5.009 4.740 0.000 0.000 0.302 252 N C 0.775 176.309 175.510 0.040 0.000 1.074 252 N CA -0.782 52.286 53.050 0.030 0.000 0.850 252 N CB 1.659 40.173 38.487 0.045 0.000 1.228 252 N HN 0.494 nan 8.380 nan 0.000 0.491 253 I N 0.970 121.548 120.570 0.014 0.000 2.454 253 I HA -0.270 3.900 4.170 0.000 0.000 0.254 253 I C 1.639 177.815 176.117 0.098 0.000 1.156 253 I CA 1.302 62.615 61.300 0.021 0.000 1.433 253 I CB 0.006 37.986 38.000 -0.033 0.000 1.082 253 I HN 0.695 nan 8.210 nan 0.000 0.432 254 Q N 0.176 120.021 119.800 0.075 0.000 2.119 254 Q HA -0.220 4.120 4.340 0.000 0.000 0.201 254 Q C 1.635 177.692 176.000 0.095 0.000 0.972 254 Q CA 1.622 57.474 55.803 0.082 0.000 0.847 254 Q CB -0.142 28.633 28.738 0.062 0.000 0.903 254 Q HN 0.526 nan 8.270 nan 0.000 0.433 255 D N -0.178 120.277 120.400 0.090 0.000 2.117 255 D HA -0.157 4.483 4.640 0.000 0.000 0.197 255 D C 1.720 178.077 176.300 0.096 0.000 0.987 255 D CA 1.268 55.314 54.000 0.078 0.000 0.829 255 D CB -0.295 40.543 40.800 0.063 0.000 0.961 255 D HN 0.372 nan 8.370 nan 0.000 0.460 256 H N 0.925 120.010 119.070 0.025 0.000 2.319 256 H HA -0.077 4.479 4.556 0.000 0.000 0.299 256 H C 1.677 177.056 175.328 0.086 0.000 1.092 256 H CA 2.008 58.076 56.048 0.033 0.000 1.302 256 H CB 0.054 29.809 29.762 -0.013 0.000 1.373 256 H HN -0.045 nan 8.280 nan 0.000 0.497 257 N N -0.439 118.370 118.700 0.182 0.000 2.166 257 N HA -0.145 4.595 4.740 0.000 0.000 0.186 257 N C 2.157 177.720 175.510 0.088 0.000 1.019 257 N CA 1.855 54.988 53.050 0.139 0.000 0.856 257 N CB -0.772 37.813 38.487 0.164 0.000 0.993 257 N HN 0.698 nan 8.380 nan 0.000 0.426 258 T N -1.016 113.576 114.554 0.063 0.000 2.904 258 T HA 0.064 4.414 4.350 0.000 0.000 0.267 258 T C 2.068 176.774 174.700 0.009 0.000 1.059 258 T CA 0.485 62.609 62.100 0.040 0.000 1.137 258 T CB -0.317 68.572 68.868 0.036 0.000 0.879 258 T HN 0.104 nan 8.240 nan 0.000 0.467 259 I N -0.570 119.995 120.570 -0.009 0.000 2.202 259 I HA -0.036 4.135 4.170 0.000 0.000 0.242 259 I C 2.590 178.692 176.117 -0.025 0.000 1.091 259 I CA 1.322 62.593 61.300 -0.048 0.000 1.368 259 I CB -0.424 37.538 38.000 -0.062 0.000 1.058 259 I HN 0.429 nan 8.210 nan 0.000 0.410 260 W N 2.521 123.680 121.300 -0.234 0.000 2.355 260 W HA -0.202 4.458 4.660 0.000 0.000 0.309 260 W C 2.156 178.616 176.519 -0.099 0.000 1.206 260 W CA 1.644 58.865 57.345 -0.206 0.000 1.284 260 W CB -0.094 29.165 29.460 -0.336 0.000 1.145 260 W HN 0.182 nan 8.180 nan 0.000 0.502 261 E N -0.369 119.832 120.200 0.001 0.000 2.150 261 E HA -0.123 4.227 4.350 0.000 0.000 0.193 261 E C 2.387 178.911 176.600 -0.126 0.000 0.985 261 E CA 1.118 57.468 56.400 -0.084 0.000 0.814 261 E CB -0.662 29.059 29.700 0.035 0.000 0.752 261 E HN 0.339 nan 8.360 nan 0.000 0.466 262 G N 0.837 109.583 108.800 -0.091 0.000 2.404 262 G HA2 -0.249 3.711 3.960 0.000 0.000 0.215 262 G HA3 -0.249 3.711 3.960 0.000 0.000 0.215 262 G C 1.706 176.541 174.900 -0.107 0.000 1.174 262 G CA 0.768 45.827 45.100 -0.069 0.000 0.780 262 G HN 0.297 nan 8.290 nan 0.000 0.537 263 C N -0.348 118.848 119.300 -0.174 0.000 2.446 263 C HA -0.035 4.425 4.460 0.000 0.000 0.277 263 C C 3.008 177.846 174.990 -0.253 0.000 1.275 263 C CA 0.593 59.495 59.018 -0.192 0.000 1.727 263 C CB -1.208 26.398 27.740 -0.223 0.000 2.010 263 C HN 0.587 nan 8.230 nan 0.000 0.486 264 C N 0.709 119.745 119.300 -0.440 0.000 2.410 264 C HA -0.109 4.351 4.460 0.000 0.000 0.281 264 C C 2.975 177.841 174.990 -0.207 0.000 1.318 264 C CA 1.258 60.001 59.018 -0.458 0.000 1.776 264 C CB -1.514 25.774 27.740 -0.753 0.000 1.942 264 C HN 0.634 nan 8.230 nan 0.000 0.508 265 R N -0.423 119.993 120.500 -0.140 0.000 2.127 265 R HA -0.016 4.324 4.340 0.000 0.000 0.217 265 R C 2.008 178.308 176.300 0.000 0.000 1.074 265 R CA 0.908 56.977 56.100 -0.052 0.000 0.991 265 R CB -0.284 29.999 30.300 -0.029 0.000 0.895 265 R HN 0.492 nan 8.270 nan 0.000 0.450 266 L N 0.485 121.713 121.223 0.007 0.000 2.240 266 L HA 0.089 4.430 4.340 0.000 0.000 0.211 266 L C -0.200 176.711 176.870 0.067 0.000 1.106 266 L CA 1.524 56.407 54.840 0.072 0.000 0.793 266 L CB 0.329 42.411 42.059 0.038 0.000 0.927 266 L HN -0.027 nan 8.230 nan 0.000 0.446 267 E N -1.156 119.049 120.200 0.009 0.000 2.768 267 E HA 0.262 4.612 4.350 0.000 0.000 0.290 267 E C -2.184 174.416 176.600 0.000 0.000 1.100 267 E CA -2.067 54.354 56.400 0.035 0.000 0.768 267 E CB 1.240 30.966 29.700 0.043 0.000 1.501 267 E HN 0.006 nan 8.360 nan 0.000 0.384 268 P HA -0.112 nan 4.420 nan 0.000 0.221 268 P C 1.199 178.514 177.300 0.026 0.000 1.145 268 P CA 1.268 64.362 63.100 -0.011 0.000 0.795 268 P CB 0.112 31.807 31.700 -0.008 0.000 0.775 269 T N -3.650 110.958 114.554 0.089 0.000 3.113 269 T HA -0.033 4.317 4.350 0.000 0.000 0.263 269 T C 1.638 176.512 174.700 0.289 0.000 1.143 269 T CA 0.490 62.674 62.100 0.140 0.000 1.090 269 T CB -1.231 67.747 68.868 0.184 0.000 0.922 269 T HN 0.062 nan 8.240 nan 0.000 0.521 270 L N 0.811 122.147 121.223 0.189 0.000 2.353 270 L HA -0.044 4.296 4.340 0.000 0.000 0.220 270 L C 2.860 179.840 176.870 0.183 0.000 1.133 270 L CA 1.225 56.149 54.840 0.140 0.000 0.798 270 L CB -0.617 41.319 42.059 -0.205 0.000 0.922 270 L HN 0.391 nan 8.230 nan 0.000 0.445 271 K N 0.606 121.086 120.400 0.134 0.000 2.107 271 K HA -0.253 4.067 4.320 0.000 0.000 0.211 271 K C 0.896 177.641 176.600 0.242 0.000 1.049 271 K CA 2.130 58.521 56.287 0.175 0.000 0.927 271 K CB -0.072 32.482 32.500 0.090 0.000 0.714 271 K HN 0.374 nan 8.250 nan 0.000 0.452 272 D N 0.265 120.807 120.400 0.236 0.000 2.340 272 D HA 0.100 4.740 4.640 0.000 0.000 0.217 272 D C -0.022 176.502 176.300 0.373 0.000 1.081 272 D CA 0.202 54.343 54.000 0.235 0.000 0.842 272 D CB 0.481 41.339 40.800 0.096 0.000 0.934 272 D HN 0.323 nan 8.370 nan 0.000 0.511 273 A N 1.119 124.213 122.820 0.458 0.000 2.425 273 A HA 0.201 4.521 4.320 0.000 0.000 0.249 273 A C 0.430 178.187 177.584 0.289 0.000 1.084 273 A CA -0.140 52.133 52.037 0.394 0.000 0.781 273 A CB 0.569 19.767 19.000 0.331 0.000 1.019 273 A HN -0.083 nan 8.150 nan 0.000 0.490 274 K N 1.940 122.456 120.400 0.193 0.000 2.201 274 K HA 0.399 4.719 4.320 0.000 0.000 0.278 274 K C -0.801 175.853 176.600 0.090 0.000 1.027 274 K CA 0.024 56.381 56.287 0.117 0.000 0.909 274 K CB 1.223 33.778 32.500 0.092 0.000 1.062 274 K HN 0.608 nan 8.250 nan 0.000 0.465 275 I N 3.683 124.270 120.570 0.029 0.000 2.416 275 I HA -0.058 4.112 4.170 0.000 0.000 0.288 275 I C 1.417 177.542 176.117 0.014 0.000 1.051 275 I CA -0.135 61.172 61.300 0.011 0.000 1.375 275 I CB 1.150 39.098 38.000 -0.086 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.140 123.078 119.914 0.041 0.000 3.565 276 V HA 0.589 4.709 4.120 0.000 0.000 0.260 276 V C 0.626 176.734 176.094 0.023 0.000 1.231 276 V CA 0.690 63.013 62.300 0.039 0.000 1.100 276 V CB 0.040 31.902 31.823 0.064 0.000 0.807 276 V HN 0.874 nan 8.190 nan 0.000 0.454 277 G N -0.540 108.258 108.800 -0.003 0.000 2.338 277 G HA2 0.509 4.469 3.960 0.000 0.000 0.295 277 G HA3 0.509 4.469 3.960 0.000 0.000 0.295 277 G C -1.925 172.781 174.900 -0.323 0.000 1.461 277 G CA -0.634 44.350 45.100 -0.192 0.000 0.817 277 G HN 0.243 nan 8.290 nan 0.000 0.556 278 E N -0.737 119.011 120.200 -0.753 0.000 2.340 278 E HA 0.632 4.982 4.350 0.000 0.000 0.273 278 E C -1.718 174.364 176.600 -0.865 0.000 0.891 278 E CA -0.664 55.437 56.400 -0.498 0.000 0.757 278 E CB 2.907 32.495 29.700 -0.186 0.000 1.231 278 E HN 0.485 nan 8.360 nan 0.000 0.439 279 Y N -0.654 119.644 120.300 -0.004 0.000 2.638 279 Y HA 0.455 5.005 4.550 0.000 0.000 0.335 279 Y C 0.033 175.902 175.900 -0.051 0.000 1.155 279 Y CA -0.862 57.224 58.100 -0.024 0.000 1.046 279 Y CB 2.321 40.763 38.460 -0.031 0.000 1.303 279 Y HN 0.540 nan 8.280 nan 0.000 0.460 280 T N -1.204 113.391 114.554 0.067 0.000 2.896 280 T HA 0.947 5.297 4.350 0.000 0.000 0.297 280 T C -0.556 174.014 174.700 -0.217 0.000 1.108 280 T CA -0.411 61.638 62.100 -0.086 0.000 1.004 280 T CB 2.065 70.852 68.868 -0.135 0.000 1.159 280 T HN 1.280 nan 8.240 nan 0.000 0.499 281 G N 0.596 109.148 108.800 -0.413 0.000 2.623 281 G HA2 0.584 4.545 3.960 0.000 0.000 0.290 281 G HA3 0.584 4.545 3.960 0.000 0.000 0.290 281 G C -1.993 172.468 174.900 -0.732 0.000 1.437 281 G CA -0.900 43.877 45.100 -0.538 0.000 0.798 281 G HN 0.578 nan 8.290 nan 0.000 0.488 282 F N 0.897 120.752 119.950 -0.158 0.000 2.361 282 F HA 0.562 5.090 4.527 0.000 0.000 0.364 282 F C 1.011 176.613 175.800 -0.330 0.000 1.117 282 F CA -0.850 56.955 58.000 -0.325 0.000 1.071 282 F CB 1.587 40.281 39.000 -0.510 0.000 1.188 282 F HN 0.098 nan 8.300 nan 0.000 0.464 283 R N 4.364 124.753 120.500 -0.184 0.000 2.537 283 R HA 0.185 4.525 4.340 0.000 0.000 0.280 283 R C -2.339 173.873 176.300 -0.147 0.000 1.058 283 R CA -1.343 54.651 56.100 -0.177 0.000 1.057 283 R CB 0.215 30.349 30.300 -0.277 0.000 0.973 283 R HN 0.269 nan 8.270 nan 0.000 0.438 284 P HA 0.046 nan 4.420 nan 0.000 0.256 284 P C -0.598 176.693 177.300 -0.015 0.000 1.689 284 P CA -0.121 62.929 63.100 -0.083 0.000 1.124 284 P CB 0.513 32.207 31.700 -0.010 0.000 1.766 285 V N 4.957 124.872 119.914 0.002 0.000 2.637 285 V HA 0.250 4.370 4.120 0.000 0.000 0.296 285 V C 0.951 177.104 176.094 0.098 0.000 1.046 285 V CA 0.417 62.779 62.300 0.103 0.000 1.066 285 V CB 0.067 31.980 31.823 0.150 0.000 0.968 285 V HN 0.533 nan 8.190 nan 0.000 0.483 286 R N 4.035 124.610 120.500 0.126 0.000 2.664 286 R HA 0.332 4.673 4.340 0.000 0.000 0.266 286 R C -2.435 173.943 176.300 0.130 0.000 1.046 286 R CA -1.082 55.080 56.100 0.103 0.000 0.885 286 R CB 2.019 32.359 30.300 0.067 0.000 1.254 286 R HN 0.402 nan 8.270 nan 0.000 0.465 287 P HA -0.098 nan 4.420 nan 0.000 0.222 287 P C -0.927 176.441 177.300 0.114 0.000 1.147 287 P CA 0.900 64.064 63.100 0.108 0.000 0.790 287 P CB 0.228 31.969 31.700 0.068 0.000 0.780 288 Q N -3.014 116.840 119.800 0.089 0.000 2.545 288 Q HA 0.330 4.670 4.340 0.000 0.000 0.273 288 Q C -1.258 174.760 176.000 0.030 0.000 0.975 288 Q CA -0.960 54.897 55.803 0.089 0.000 0.876 288 Q CB 1.083 29.854 28.738 0.055 0.000 1.472 288 Q HN -0.363 nan 8.270 nan 0.000 0.389 289 V N 1.810 121.760 119.914 0.060 0.000 2.694 289 V HA 0.021 4.141 4.120 0.000 0.000 0.306 289 V C 0.501 176.512 176.094 -0.138 0.000 1.054 289 V CA 0.368 62.603 62.300 -0.107 0.000 1.161 289 V CB 0.501 32.335 31.823 0.019 0.000 0.916 289 V HN 0.691 nan 8.190 nan 0.000 0.490 290 R N 4.758 125.032 120.500 -0.377 0.000 2.196 290 R HA 0.539 4.879 4.340 0.000 0.000 0.340 290 R C -1.217 174.919 176.300 -0.274 0.000 1.043 290 R CA -0.614 55.248 56.100 -0.397 0.000 0.883 290 R CB 0.566 30.374 30.300 -0.820 0.000 1.078 290 R HN 0.508 nan 8.270 nan 0.000 0.462 291 L N 4.958 126.144 121.223 -0.062 0.000 2.518 291 L HA 0.434 4.774 4.340 0.000 0.000 0.262 291 L C -1.729 175.182 176.870 0.069 0.000 0.982 291 L CA -0.128 54.719 54.840 0.011 0.000 0.873 291 L CB 1.279 43.330 42.059 -0.013 0.000 1.198 291 L HN 0.876 nan 8.230 nan 0.000 0.427 292 E N 3.031 123.289 120.200 0.097 0.000 2.396 292 E HA 0.417 4.767 4.350 0.000 0.000 0.280 292 E C -1.566 175.100 176.600 0.111 0.000 1.065 292 E CA -1.103 55.358 56.400 0.101 0.000 0.831 292 E CB 1.346 31.105 29.700 0.099 0.000 1.272 292 E HN 0.570 nan 8.360 nan 0.000 0.443 293 R N 0.985 121.520 120.500 0.058 0.000 2.459 293 R HA 0.385 4.725 4.340 0.000 0.000 0.281 293 R C -0.807 175.505 176.300 0.020 0.000 1.050 293 R CA -0.154 55.952 56.100 0.010 0.000 1.055 293 R CB 1.198 31.498 30.300 -0.000 0.000 1.045 293 R HN 0.708 nan 8.270 nan 0.000 0.495 294 E N 2.383 122.565 120.200 -0.030 0.000 2.335 294 E HA 0.124 4.474 4.350 0.000 0.000 0.280 294 E C -1.528 175.035 176.600 -0.061 0.000 0.918 294 E CA -0.597 55.797 56.400 -0.010 0.000 0.765 294 E CB 1.638 31.374 29.700 0.060 0.000 1.218 294 E HN 0.641 nan 8.360 nan 0.000 0.425 295 Q N 2.904 122.674 119.800 -0.051 0.000 2.214 295 Q HA 0.595 4.935 4.340 0.000 0.000 0.251 295 Q C -0.561 175.383 176.000 -0.095 0.000 0.936 295 Q CA -0.704 55.059 55.803 -0.068 0.000 0.894 295 Q CB 1.916 30.620 28.738 -0.058 0.000 1.252 295 Q HN 0.429 nan 8.270 nan 0.000 0.448 296 L N 1.795 122.951 121.223 -0.111 0.000 2.470 296 L HA 0.489 4.829 4.340 0.000 0.000 0.268 296 L C -0.692 175.988 176.870 -0.318 0.000 0.964 296 L CA -0.645 54.050 54.840 -0.243 0.000 0.839 296 L CB 2.113 44.051 42.059 -0.201 0.000 1.276 296 L HN 0.465 nan 8.230 nan 0.000 0.403 297 R N 3.030 123.274 120.500 -0.427 0.000 2.265 297 R HA 0.493 4.834 4.340 0.000 0.000 0.314 297 R C -1.371 174.591 176.300 -0.564 0.000 1.053 297 R CA -0.183 55.724 56.100 -0.323 0.000 0.931 297 R CB 0.831 31.007 30.300 -0.206 0.000 1.024 297 R HN 0.288 nan 8.270 nan 0.000 0.457 298 F N 2.143 122.103 119.950 0.017 0.000 2.824 298 F HA 0.276 4.803 4.527 0.000 0.000 0.375 298 F C 1.077 176.886 175.800 0.015 0.000 1.190 298 F CA -0.189 57.825 58.000 0.023 0.000 1.180 298 F CB 1.436 40.455 39.000 0.033 0.000 1.477 298 F HN 0.890 nan 8.300 nan 0.000 0.542 299 G N 1.520 110.394 108.800 0.122 0.000 3.274 299 G HA2 -0.320 3.640 3.960 0.000 0.000 0.313 299 G HA3 -0.320 3.640 3.960 0.000 0.000 0.313 299 G C 0.852 175.775 174.900 0.038 0.000 1.295 299 G CA 0.409 45.551 45.100 0.071 0.000 1.004 299 G HN 0.432 nan 8.290 nan 0.000 0.614 300 S N 1.335 117.063 115.700 0.047 0.000 2.506 300 S HA 0.588 5.058 4.470 0.000 0.000 0.245 300 S C 0.050 174.672 174.600 0.036 0.000 1.088 300 S CA 0.747 58.964 58.200 0.029 0.000 1.099 300 S CB 0.307 63.521 63.200 0.022 0.000 0.805 300 S HN 1.629 nan 8.310 nan 0.000 0.461 301 S N 1.281 117.015 115.700 0.056 0.000 2.677 301 S HA 0.487 4.958 4.470 0.000 0.000 0.283 301 S C -1.089 173.546 174.600 0.058 0.000 1.159 301 S CA -1.025 57.214 58.200 0.065 0.000 1.001 301 S CB 0.872 64.132 63.200 0.100 0.000 1.032 301 S HN 0.117 nan 8.310 nan 0.000 0.487 302 N N 2.132 120.845 118.700 0.021 0.000 2.499 302 N HA 0.561 5.301 4.740 0.000 0.000 0.281 302 N C -0.827 174.701 175.510 0.029 0.000 1.098 302 N CA -0.016 53.031 53.050 -0.004 0.000 0.979 302 N CB 1.541 40.014 38.487 -0.024 0.000 1.121 302 N HN 0.723 nan 8.380 nan 0.000 0.466 303 T N 1.348 115.927 114.554 0.042 0.000 2.991 303 T HA 0.219 4.569 4.350 0.000 0.000 0.303 303 T C -0.505 174.200 174.700 0.008 0.000 1.015 303 T CA -0.754 61.383 62.100 0.061 0.000 1.007 303 T CB 1.807 70.773 68.868 0.164 0.000 1.034 303 T HN 0.217 nan 8.240 nan 0.000 0.446 304 E N 1.777 121.964 120.200 -0.021 0.000 2.343 304 E HA 0.541 4.891 4.350 0.000 0.000 0.269 304 E C -0.493 176.049 176.600 -0.096 0.000 1.047 304 E CA -0.395 55.971 56.400 -0.058 0.000 0.874 304 E CB 1.792 31.463 29.700 -0.049 0.000 1.033 304 E HN 0.295 nan 8.360 nan 0.000 0.409 305 V N 3.481 123.290 119.914 -0.174 0.000 2.760 305 V HA 0.460 4.580 4.120 0.000 0.000 0.309 305 V C -0.260 175.641 176.094 -0.322 0.000 1.077 305 V CA -0.667 61.442 62.300 -0.318 0.000 0.910 305 V CB 1.907 33.389 31.823 -0.569 0.000 1.008 305 V HN 0.479 nan 8.190 nan 0.000 0.424 306 I N 3.442 123.839 120.570 -0.288 0.000 2.478 306 I HA 0.468 4.638 4.170 0.000 0.000 0.287 306 I C -0.763 175.237 176.117 -0.194 0.000 1.042 306 I CA -0.543 60.648 61.300 -0.182 0.000 1.067 306 I CB 1.916 39.889 38.000 -0.045 0.000 1.233 306 I HN 0.666 nan 8.210 nan 0.000 0.431 307 H N 4.537 123.642 119.070 0.059 0.000 2.481 307 H HA 0.419 4.975 4.556 0.000 0.000 0.339 307 H C -0.156 175.218 175.328 0.077 0.000 1.131 307 H CA -0.368 55.761 56.048 0.134 0.000 1.301 307 H CB 0.987 30.822 29.762 0.123 0.000 1.476 307 H HN 0.388 nan 8.280 nan 0.000 0.529 308 N N 2.437 121.327 118.700 0.317 0.000 2.793 308 N HA 0.092 4.832 4.740 0.000 0.000 0.251 308 N C -2.026 173.709 175.510 0.376 0.000 1.308 308 N CA -0.573 52.600 53.050 0.207 0.000 0.781 308 N CB 0.239 38.827 38.487 0.168 0.000 1.439 308 N HN 0.621 nan 8.380 nan 0.000 0.562 309 Y N -0.803 119.562 120.300 0.108 0.000 2.713 309 Y HA 0.671 5.222 4.550 0.000 0.000 0.335 309 Y C 0.583 176.340 175.900 -0.238 0.000 1.222 309 Y CA -0.684 57.451 58.100 0.059 0.000 1.061 309 Y CB 0.731 39.271 38.460 0.133 0.000 1.314 309 Y HN 0.298 nan 8.280 nan 0.000 0.453 310 G N 0.677 109.503 108.800 0.044 0.000 2.141 310 G HA2 -0.240 3.720 3.960 0.000 0.000 0.195 310 G HA3 -0.240 3.720 3.960 0.000 0.000 0.195 310 G C -0.271 174.450 174.900 -0.298 0.000 1.012 310 G CA 0.193 45.238 45.100 -0.092 0.000 0.696 310 G HN 1.092 nan 8.290 nan 0.000 0.508 311 H N 0.319 119.321 119.070 -0.114 0.000 2.556 311 H HA 0.412 4.968 4.556 0.000 0.000 0.268 311 H C 2.240 177.077 175.328 -0.819 0.000 0.996 311 H CA 1.258 57.041 56.048 -0.442 0.000 1.157 311 H CB 0.007 29.598 29.762 -0.285 0.000 1.355 311 H HN 1.243 nan 8.280 nan 0.000 0.597 312 G N 0.650 109.277 108.800 -0.287 0.000 2.602 312 G HA2 -0.380 3.580 3.960 0.000 0.000 0.306 312 G HA3 -0.380 3.580 3.960 0.000 0.000 0.306 312 G C 1.382 176.236 174.900 -0.077 0.000 1.301 312 G CA 0.170 45.213 45.100 -0.096 0.000 0.974 312 G HN 0.595 nan 8.290 nan 0.000 0.547 313 G N -0.579 108.374 108.800 0.256 0.000 3.332 313 G HA2 0.436 4.397 3.960 0.000 0.000 0.242 313 G HA3 0.436 4.397 3.960 0.000 0.000 0.242 313 G C 0.521 175.538 174.900 0.195 0.000 1.276 313 G CA 1.350 46.662 45.100 0.352 0.000 0.988 313 G HN 1.528 nan 8.290 nan 0.000 0.517 314 Y N -4.402 115.879 120.300 -0.031 0.000 2.863 314 Y HA 0.409 4.959 4.550 0.000 0.000 0.254 314 Y C 1.520 177.386 175.900 -0.058 0.000 1.124 314 Y CA -0.879 57.132 58.100 -0.150 0.000 1.203 314 Y CB -0.124 38.134 38.460 -0.336 0.000 1.269 314 Y HN -0.077 nan 8.280 nan 0.000 0.586 315 G N 1.731 110.477 108.800 -0.091 0.000 2.422 315 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 315 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 315 G C 1.328 176.245 174.900 0.028 0.000 1.146 315 G CA 1.388 46.447 45.100 -0.069 0.000 0.769 315 G HN 0.443 nan 8.290 nan 0.000 0.547 316 L N 0.285 121.522 121.223 0.023 0.000 2.056 316 L HA -0.051 4.289 4.340 0.000 0.000 0.207 316 L C 3.121 180.129 176.870 0.230 0.000 1.078 316 L CA 1.427 56.319 54.840 0.087 0.000 0.749 316 L CB -0.764 41.292 42.059 -0.006 0.000 0.901 316 L HN 0.130 nan 8.230 nan 0.000 0.433 317 T N -0.379 114.173 114.554 -0.003 0.000 2.897 317 T HA -0.169 4.181 4.350 0.000 0.000 0.271 317 T C 1.611 176.322 174.700 0.019 0.000 1.084 317 T CA 1.372 63.292 62.100 -0.299 0.000 1.123 317 T CB 0.039 68.479 68.868 -0.714 0.000 0.865 317 T HN 0.287 nan 8.240 nan 0.000 0.496 318 I N 0.283 120.974 120.570 0.202 0.000 4.442 318 I HA 0.083 4.253 4.170 0.000 0.000 0.331 318 I C 2.114 178.350 176.117 0.197 0.000 1.364 318 I CA -0.168 61.298 61.300 0.277 0.000 1.207 318 I CB 0.202 38.431 38.000 0.381 0.000 1.298 318 I HN 0.297 nan 8.210 nan 0.000 0.463 319 H N 0.447 119.593 119.070 0.127 0.000 2.394 319 H HA -0.318 4.238 4.556 0.000 0.000 0.297 319 H C 1.796 177.194 175.328 0.116 0.000 1.113 319 H CA 1.938 58.018 56.048 0.054 0.000 1.277 319 H CB -0.956 28.878 29.762 0.120 0.000 1.370 319 H HN 0.639 nan 8.280 nan 0.000 0.506 320 W N 2.705 123.563 121.300 -0.737 0.000 2.418 320 W HA -0.054 4.606 4.660 0.000 0.000 0.292 320 W C 2.515 178.870 176.519 -0.274 0.000 1.213 320 W CA 1.411 58.438 57.345 -0.531 0.000 1.283 320 W CB -0.294 28.774 29.460 -0.653 0.000 1.119 320 W HN 0.372 nan 8.180 nan 0.000 0.542 321 G N 0.356 109.098 108.800 -0.097 0.000 2.418 321 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 321 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 321 G C 1.450 175.939 174.900 -0.684 0.000 1.158 321 G CA 1.459 46.463 45.100 -0.161 0.000 0.771 321 G HN 0.325 nan 8.290 nan 0.000 0.545 322 C N 0.992 119.873 119.300 -0.698 0.000 2.429 322 C HA 0.198 4.658 4.460 0.000 0.000 0.277 322 C C 3.536 178.209 174.990 -0.529 0.000 1.262 322 C CA 0.666 59.207 59.018 -0.796 0.000 1.733 322 C CB -1.025 26.455 27.740 -0.435 0.000 2.010 322 C HN 0.568 nan 8.230 nan 0.000 0.483 323 A N 0.597 123.134 122.820 -0.472 0.000 1.940 323 A HA -0.126 4.194 4.320 0.000 0.000 0.219 323 A C 2.139 179.405 177.584 -0.530 0.000 1.176 323 A CA 1.539 53.295 52.037 -0.469 0.000 0.631 323 A CB -0.613 18.033 19.000 -0.590 0.000 0.814 323 A HN 0.638 nan 8.150 nan 0.000 0.446 324 L N -1.204 119.621 121.223 -0.663 0.000 2.056 324 L HA -0.185 4.155 4.340 0.000 0.000 0.207 324 L C 2.679 179.402 176.870 -0.245 0.000 1.078 324 L CA 1.742 56.305 54.840 -0.461 0.000 0.749 324 L CB -0.514 41.303 42.059 -0.402 0.000 0.901 324 L HN 0.435 nan 8.230 nan 0.000 0.433 325 E N 0.244 120.274 120.200 -0.283 0.000 2.085 325 E HA -0.181 4.169 4.350 0.000 0.000 0.194 325 E C 2.096 178.640 176.600 -0.093 0.000 0.994 325 E CA 1.321 57.634 56.400 -0.144 0.000 0.801 325 E CB -0.165 29.377 29.700 -0.263 0.000 0.743 325 E HN 0.181 nan 8.360 nan 0.000 0.453 326 V N 0.732 120.555 119.914 -0.152 0.000 2.407 326 V HA -0.275 3.845 4.120 0.000 0.000 0.248 326 V C 2.339 178.444 176.094 0.019 0.000 1.055 326 V CA 1.765 64.026 62.300 -0.065 0.000 1.049 326 V CB -0.957 30.809 31.823 -0.095 0.000 0.662 326 V HN 0.454 nan 8.190 nan 0.000 0.455 327 A N -0.189 122.630 122.820 -0.002 0.000 1.940 327 A HA -0.292 4.028 4.320 0.000 0.000 0.219 327 A C 2.341 180.097 177.584 0.286 0.000 1.176 327 A CA 2.283 54.424 52.037 0.173 0.000 0.631 327 A CB -0.483 18.569 19.000 0.086 0.000 0.814 327 A HN 0.559 nan 8.150 nan 0.000 0.446 328 K N -0.190 120.296 120.400 0.145 0.000 2.026 328 K HA -0.079 4.241 4.320 0.000 0.000 0.208 328 K C 1.879 178.551 176.600 0.121 0.000 1.048 328 K CA 1.500 57.869 56.287 0.138 0.000 0.929 328 K CB -0.338 32.214 32.500 0.086 0.000 0.713 328 K HN 0.480 nan 8.250 nan 0.000 0.439 329 L N 0.141 121.422 121.223 0.097 0.000 2.083 329 L HA -0.158 4.183 4.340 0.000 0.000 0.209 329 L C 2.464 179.372 176.870 0.065 0.000 1.083 329 L CA 1.038 55.918 54.840 0.067 0.000 0.752 329 L CB -0.522 41.571 42.059 0.057 0.000 0.899 329 L HN 0.218 nan 8.230 nan 0.000 0.433 330 F N 1.213 121.127 119.950 -0.059 0.000 2.216 330 F HA -0.095 4.432 4.527 0.000 0.000 0.300 330 F C 2.191 177.859 175.800 -0.220 0.000 1.085 330 F CA 1.255 59.167 58.000 -0.147 0.000 1.326 330 F CB -0.483 38.417 39.000 -0.165 0.000 1.027 330 F HN -0.033 nan 8.300 nan 0.000 0.497 331 G N 0.384 109.163 108.800 -0.035 0.000 2.446 331 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 331 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 331 G C 1.779 176.582 174.900 -0.163 0.000 1.168 331 G CA 0.890 45.938 45.100 -0.087 0.000 0.771 331 G HN 0.337 nan 8.290 nan 0.000 0.551 332 K N -0.059 120.287 120.400 -0.090 0.000 2.063 332 K HA -0.046 4.275 4.320 0.000 0.000 0.208 332 K C 2.543 179.047 176.600 -0.160 0.000 1.048 332 K CA 1.143 57.375 56.287 -0.091 0.000 0.928 332 K CB -0.438 32.033 32.500 -0.048 0.000 0.713 332 K HN 0.199 nan 8.250 nan 0.000 0.442 333 V N 2.066 121.845 119.914 -0.225 0.000 2.469 333 V HA -0.242 3.878 4.120 0.000 0.000 0.251 333 V C 2.159 178.050 176.094 -0.338 0.000 1.064 333 V CA 1.581 63.721 62.300 -0.267 0.000 1.066 333 V CB -0.434 31.192 31.823 -0.329 0.000 0.667 333 V HN 0.298 nan 8.190 nan 0.000 0.461 334 L N 0.215 121.160 121.223 -0.462 0.000 2.109 334 L HA -0.138 4.203 4.340 0.000 0.000 0.207 334 L C 2.692 179.430 176.870 -0.220 0.000 1.086 334 L CA 1.824 56.421 54.840 -0.405 0.000 0.760 334 L CB -0.681 41.084 42.059 -0.489 0.000 0.910 334 L HN 0.546 nan 8.230 nan 0.000 0.437 335 E N 0.450 120.551 120.200 -0.165 0.000 2.208 335 E HA -0.212 4.138 4.350 0.000 0.000 0.193 335 E C 1.543 178.090 176.600 -0.088 0.000 0.988 335 E CA 0.933 57.274 56.400 -0.098 0.000 0.828 335 E CB -0.142 29.522 29.700 -0.061 0.000 0.763 335 E HN 0.566 nan 8.360 nan 0.000 0.478 336 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42.032 42.059 -0.045 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502