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 1ddo_1_H 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 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 R N 1.147 121.678 120.500 0.051 0.000 2.248 2 R HA 0.641 4.981 4.340 0.000 0.000 0.328 2 R C -1.337 174.997 176.300 0.057 0.000 1.067 2 R CA -0.376 55.750 56.100 0.043 0.000 0.924 2 R CB 0.923 31.236 30.300 0.021 0.000 1.013 2 R HN 0.465 nan 8.270 nan 0.000 0.454 3 V N 4.008 123.944 119.914 0.037 0.000 2.656 3 V HA 0.408 4.528 4.120 0.000 0.000 0.307 3 V C -0.398 175.658 176.094 -0.064 0.000 1.051 3 V CA -0.829 61.486 62.300 0.025 0.000 0.893 3 V CB 2.375 34.208 31.823 0.018 0.000 0.999 3 V HN 0.384 nan 8.190 nan 0.000 0.426 4 V N 4.712 124.573 119.914 -0.088 0.000 2.483 4 V HA 0.472 4.592 4.120 0.000 0.000 0.297 4 V C -0.499 175.517 176.094 -0.129 0.000 1.027 4 V CA -0.562 61.621 62.300 -0.195 0.000 0.855 4 V CB 2.236 33.898 31.823 -0.270 0.000 0.995 4 V HN 0.622 nan 8.190 nan 0.000 0.424 5 V N 6.498 126.320 119.914 -0.154 0.000 2.370 5 V HA 0.480 4.600 4.120 0.000 0.000 0.279 5 V C -0.009 176.067 176.094 -0.031 0.000 1.029 5 V CA -0.393 61.861 62.300 -0.077 0.000 0.870 5 V CB 1.610 33.376 31.823 -0.095 0.000 0.984 5 V HN 0.653 nan 8.190 nan 0.000 0.451 6 I N 4.808 125.405 120.570 0.046 0.000 2.297 6 I HA 0.722 4.892 4.170 0.000 0.000 0.291 6 I C 0.703 176.871 176.117 0.086 0.000 1.033 6 I CA 0.075 61.433 61.300 0.097 0.000 1.253 6 I CB 1.139 39.232 38.000 0.155 0.000 1.396 6 I HN 0.869 nan 8.210 nan 0.000 0.476 7 G N 4.358 113.188 108.800 0.049 0.000 2.764 7 G HA2 0.214 4.174 3.960 0.000 0.000 0.678 7 G HA3 0.214 4.174 3.960 0.000 0.000 0.678 7 G C -0.579 174.335 174.900 0.024 0.000 1.341 7 G CA -0.282 44.840 45.100 0.037 0.000 0.836 7 G HN 0.822 nan 8.290 nan 0.000 0.632 8 A N 0.918 123.738 122.820 -0.001 0.000 2.676 8 A HA 0.797 5.117 4.320 0.000 0.000 0.297 8 A C 1.214 178.890 177.584 0.154 0.000 1.132 8 A CA 1.122 53.237 52.037 0.130 0.000 0.972 8 A CB -0.071 19.070 19.000 0.234 0.000 1.197 8 A HN 2.088 nan 8.150 nan 0.000 0.524 9 G N -1.368 107.500 108.800 0.113 0.000 2.525 9 G HA2 0.367 4.328 3.960 0.000 0.000 0.287 9 G HA3 0.367 4.328 3.960 0.000 0.000 0.287 9 G C 1.150 176.091 174.900 0.069 0.000 1.350 9 G CA 0.371 45.537 45.100 0.111 0.000 1.039 9 G HN 0.482 nan 8.290 nan 0.000 0.513 10 V N 0.100 120.037 119.914 0.038 0.000 2.332 10 V HA -0.166 3.954 4.120 0.000 0.000 0.248 10 V C 2.670 178.764 176.094 0.001 0.000 1.055 10 V CA 1.771 64.063 62.300 -0.013 0.000 1.038 10 V CB -0.611 31.196 31.823 -0.027 0.000 0.651 10 V HN 0.532 nan 8.190 nan 0.000 0.450 11 I N 0.997 121.568 120.570 0.001 0.000 2.099 11 I HA -0.174 3.996 4.170 0.000 0.000 0.239 11 I C 2.774 178.902 176.117 0.018 0.000 1.066 11 I CA 2.104 63.397 61.300 -0.011 0.000 1.324 11 I CB -2.224 35.766 38.000 -0.016 0.000 1.037 11 I HN 0.429 nan 8.210 nan 0.000 0.401 12 G N 1.508 110.334 108.800 0.043 0.000 2.459 12 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 12 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 12 G C 1.840 176.744 174.900 0.007 0.000 1.183 12 G CA 0.598 45.715 45.100 0.028 0.000 0.776 12 G HN 0.298 nan 8.290 nan 0.000 0.552 13 L N 0.999 122.243 121.223 0.034 0.000 2.013 13 L HA -0.174 4.166 4.340 0.000 0.000 0.212 13 L C 3.301 180.184 176.870 0.021 0.000 1.073 13 L CA 1.720 56.583 54.840 0.038 0.000 0.753 13 L CB -0.728 41.373 42.059 0.069 0.000 0.890 13 L HN 0.275 nan 8.230 nan 0.000 0.432 14 S N -0.652 115.071 115.700 0.038 0.000 2.353 14 S HA -0.192 4.278 4.470 0.000 0.000 0.222 14 S C 1.965 176.559 174.600 -0.011 0.000 1.035 14 S CA 1.949 60.222 58.200 0.121 0.000 1.025 14 S CB -0.787 62.548 63.200 0.225 0.000 0.902 14 S HN 0.431 nan 8.310 nan 0.000 0.440 15 T N 2.854 117.369 114.554 -0.065 0.000 2.665 15 T HA -0.119 4.231 4.350 0.000 0.000 0.268 15 T C 2.194 176.825 174.700 -0.116 0.000 1.035 15 T CA 1.411 63.433 62.100 -0.131 0.000 1.151 15 T CB -0.792 68.017 68.868 -0.098 0.000 0.862 15 T HN 0.513 nan 8.240 nan 0.000 0.438 16 A N 1.585 124.356 122.820 -0.081 0.000 1.859 16 A HA -0.066 4.254 4.320 0.000 0.000 0.217 16 A C 2.326 179.878 177.584 -0.052 0.000 1.198 16 A CA 1.522 53.505 52.037 -0.090 0.000 0.629 16 A CB -1.114 17.821 19.000 -0.108 0.000 0.830 16 A HN 0.468 nan 8.150 nan 0.000 0.446 17 L N -0.601 120.607 121.223 -0.025 0.000 1.990 17 L HA -0.274 4.066 4.340 0.000 0.000 0.213 17 L C 2.768 179.662 176.870 0.041 0.000 1.072 17 L CA 2.384 57.234 54.840 0.017 0.000 0.755 17 L CB -0.641 41.471 42.059 0.088 0.000 0.889 17 L HN 0.638 nan 8.230 nan 0.000 0.432 18 C N 0.247 119.526 119.300 -0.035 0.000 2.413 18 C HA -0.218 4.242 4.460 0.000 0.000 0.276 18 C C 2.700 177.598 174.990 -0.153 0.000 1.248 18 C CA 0.960 59.889 59.018 -0.150 0.000 1.742 18 C CB -0.857 26.600 27.740 -0.472 0.000 2.017 18 C HN 0.528 nan 8.230 nan 0.000 0.481 19 I N -0.535 119.941 120.570 -0.157 0.000 2.202 19 I HA -0.191 3.979 4.170 0.000 0.000 0.242 19 I C 2.735 178.803 176.117 -0.082 0.000 1.091 19 I CA 1.850 63.041 61.300 -0.181 0.000 1.368 19 I CB -0.884 36.920 38.000 -0.327 0.000 1.058 19 I HN 0.528 nan 8.210 nan 0.000 0.410 20 H N 1.148 120.149 119.070 -0.115 0.000 2.387 20 H HA -0.200 4.356 4.556 0.000 0.000 0.299 20 H C 2.037 177.361 175.328 -0.006 0.000 1.099 20 H CA 1.943 57.967 56.048 -0.042 0.000 1.315 20 H CB 0.133 29.851 29.762 -0.074 0.000 1.380 20 H HN 0.403 nan 8.280 nan 0.000 0.513 21 E N 0.232 120.536 120.200 0.174 0.000 2.017 21 E HA -0.161 4.189 4.350 0.000 0.000 0.193 21 E C 2.596 179.206 176.600 0.016 0.000 0.997 21 E CA 0.700 57.187 56.400 0.146 0.000 0.804 21 E CB 0.005 29.792 29.700 0.145 0.000 0.757 21 E HN 0.312 nan 8.360 nan 0.000 0.448 22 R N -0.578 119.839 120.500 -0.137 0.000 2.115 22 R HA -0.107 4.233 4.340 0.000 0.000 0.230 22 R C -0.065 176.016 176.300 -0.366 0.000 1.111 22 R CA 0.994 56.890 56.100 -0.340 0.000 0.976 22 R CB 0.143 30.060 30.300 -0.639 0.000 0.870 22 R HN 0.117 nan 8.270 nan 0.000 0.445 23 Y N -0.418 119.898 120.300 0.026 0.000 2.646 23 Y HA 0.281 4.831 4.550 0.000 0.000 0.334 23 Y C 0.356 176.255 175.900 -0.002 0.000 1.004 23 Y CA -0.827 57.297 58.100 0.041 0.000 1.301 23 Y CB 0.862 39.398 38.460 0.127 0.000 1.093 23 Y HN 0.082 nan 8.280 nan 0.000 0.530 24 H N -0.137 118.940 119.070 0.011 0.000 3.881 24 H HA 0.034 4.590 4.556 0.000 0.000 0.256 24 H C 1.231 176.545 175.328 -0.023 0.000 1.069 24 H CA 1.007 56.989 56.048 -0.110 0.000 1.145 24 H CB 0.662 30.215 29.762 -0.347 0.000 1.445 24 H HN 0.544 nan 8.280 nan 0.000 0.700 25 S N 0.043 115.752 115.700 0.016 0.000 2.456 25 S HA 0.012 4.482 4.470 0.000 0.000 0.224 25 S C 1.798 176.398 174.600 0.000 0.000 1.035 25 S CA 0.780 58.983 58.200 0.004 0.000 0.940 25 S CB -0.325 62.912 63.200 0.061 0.000 0.799 25 S HN 0.073 nan 8.310 nan 0.000 0.508 26 V N 1.569 121.520 119.914 0.063 0.000 2.667 26 V HA 0.246 4.366 4.120 0.000 0.000 0.252 26 V C 0.662 176.771 176.094 0.025 0.000 1.065 26 V CA 0.933 63.285 62.300 0.087 0.000 1.083 26 V CB -0.770 31.189 31.823 0.227 0.000 0.692 26 V HN 0.473 nan 8.190 nan 0.000 0.468 27 L N 0.241 121.454 121.223 -0.016 0.000 2.446 27 L HA 0.367 4.707 4.340 0.000 0.000 0.268 27 L C 0.786 177.566 176.870 -0.150 0.000 0.975 27 L CA -0.487 54.319 54.840 -0.057 0.000 0.848 27 L CB 1.961 44.009 42.059 -0.018 0.000 1.225 27 L HN 0.000 nan 8.230 nan 0.000 0.410 28 Q N 2.875 122.597 119.800 -0.130 0.000 1.967 28 Q HA -0.074 4.266 4.340 0.000 0.000 0.210 28 Q C -1.357 174.531 176.000 -0.187 0.000 1.005 28 Q CA 1.602 57.304 55.803 -0.167 0.000 0.862 28 Q CB -1.044 27.643 28.738 -0.086 0.000 0.939 28 Q HN 0.463 nan 8.270 nan 0.000 0.417 29 P HA 0.247 nan 4.420 nan 0.000 0.283 29 P C -1.032 176.262 177.300 -0.010 0.000 1.412 29 P CA -0.170 62.910 63.100 -0.033 0.000 0.912 29 P CB 0.400 32.096 31.700 -0.007 0.000 1.132 30 L N 3.404 124.639 121.223 0.020 0.000 2.343 30 L HA 0.515 4.855 4.340 0.000 0.000 0.278 30 L C -0.827 176.129 176.870 0.142 0.000 0.996 30 L CA -0.142 54.752 54.840 0.089 0.000 0.831 30 L CB 1.488 43.612 42.059 0.109 0.000 1.232 30 L HN 0.193 nan 8.230 nan 0.000 0.413 31 D N 4.529 124.993 120.400 0.107 0.000 2.373 31 D HA 0.361 5.001 4.640 0.000 0.000 0.227 31 D C -1.161 175.181 176.300 0.071 0.000 1.091 31 D CA -0.083 53.976 54.000 0.098 0.000 0.840 31 D CB 1.700 42.544 40.800 0.075 0.000 1.060 31 D HN 0.335 nan 8.370 nan 0.000 0.502 32 V N 4.004 123.967 119.914 0.082 0.000 2.513 32 V HA 0.460 4.580 4.120 0.000 0.000 0.299 32 V C 0.173 176.260 176.094 -0.012 0.000 1.035 32 V CA -0.628 61.683 62.300 0.018 0.000 0.889 32 V CB 2.073 33.910 31.823 0.023 0.000 0.988 32 V HN 0.364 nan 8.190 nan 0.000 0.440 33 K N 2.573 122.925 120.400 -0.081 0.000 2.482 33 K HA 0.821 5.141 4.320 0.000 0.000 0.257 33 K C -1.791 174.690 176.600 -0.199 0.000 0.969 33 K CA -0.813 55.443 56.287 -0.052 0.000 0.842 33 K CB 2.900 35.404 32.500 0.008 0.000 1.359 33 K HN 0.378 nan 8.250 nan 0.000 0.441 34 V N 2.697 122.525 119.914 -0.145 0.000 2.483 34 V HA 0.368 4.488 4.120 0.000 0.000 0.297 34 V C -1.440 174.813 176.094 0.265 0.000 1.027 34 V CA -0.836 61.371 62.300 -0.156 0.000 0.855 34 V CB 1.060 32.565 31.823 -0.531 0.000 0.995 34 V HN 0.567 nan 8.190 nan 0.000 0.424 35 Y N 2.730 123.098 120.300 0.114 0.000 2.377 35 Y HA 0.864 5.414 4.550 0.000 0.000 0.339 35 Y C 0.349 176.252 175.900 0.007 0.000 1.011 35 Y CA -1.472 56.716 58.100 0.146 0.000 1.093 35 Y CB 2.029 40.538 38.460 0.081 0.000 1.201 35 Y HN 0.761 nan 8.280 nan 0.000 0.455 36 A N 1.891 124.745 122.820 0.056 0.000 2.577 36 A HA 0.432 4.752 4.320 0.000 0.000 0.297 36 A C -0.200 177.161 177.584 -0.372 0.000 1.060 36 A CA -0.654 51.197 52.037 -0.310 0.000 0.697 36 A CB 0.930 19.504 19.000 -0.709 0.000 1.281 36 A HN 0.646 nan 8.150 nan 0.000 0.402 37 D N 0.619 120.838 120.400 -0.302 0.000 2.348 37 D HA 0.075 4.715 4.640 0.000 0.000 0.211 37 D C 0.418 176.559 176.300 -0.266 0.000 0.998 37 D CA 0.607 54.463 54.000 -0.239 0.000 0.873 37 D CB 0.250 40.912 40.800 -0.231 0.000 0.925 37 D HN 0.505 nan 8.370 nan 0.000 0.524 38 R N -0.861 119.419 120.500 -0.367 0.000 2.651 38 R HA 0.559 4.899 4.340 0.000 0.000 0.278 38 R C -1.400 174.712 176.300 -0.314 0.000 1.010 38 R CA -0.693 55.279 56.100 -0.212 0.000 0.896 38 R CB 1.597 31.835 30.300 -0.102 0.000 1.211 38 R HN -0.108 nan 8.270 nan 0.000 0.456 39 F N -0.662 119.382 119.950 0.156 0.000 2.629 39 F HA 0.325 4.852 4.527 0.000 0.000 0.316 39 F C 0.795 176.735 175.800 0.233 0.000 1.081 39 F CA -0.720 57.386 58.000 0.177 0.000 0.954 39 F CB 2.097 41.181 39.000 0.140 0.000 1.337 39 F HN 0.336 nan 8.300 nan 0.000 0.474 40 T N 2.932 117.706 114.554 0.367 0.000 2.937 40 T HA 0.113 4.463 4.350 0.000 0.000 0.316 40 T C -1.601 173.218 174.700 0.199 0.000 1.079 40 T CA -0.953 61.272 62.100 0.208 0.000 1.131 40 T CB 0.596 69.537 68.868 0.121 0.000 1.000 40 T HN 0.413 nan 8.240 nan 0.000 0.549 41 P HA 0.154 nan 4.420 nan 0.000 0.256 41 P C 0.368 177.535 177.300 -0.223 0.000 1.335 41 P CA 0.207 63.210 63.100 -0.162 0.000 0.808 41 P CB -0.372 31.110 31.700 -0.363 0.000 1.305 42 F N 0.151 120.166 119.950 0.109 0.000 2.797 42 F HA 0.047 4.574 4.527 0.000 0.000 0.302 42 F C 1.887 177.754 175.800 0.112 0.000 1.130 42 F CA 0.185 58.245 58.000 0.101 0.000 1.387 42 F CB -0.952 38.097 39.000 0.082 0.000 1.107 42 F HN -0.062 nan 8.300 nan 0.000 0.577 43 T N -3.158 111.545 114.554 0.247 0.000 2.770 43 T HA 0.117 4.467 4.350 0.000 0.000 0.281 43 T C 1.493 176.317 174.700 0.207 0.000 0.981 43 T CA -0.101 62.142 62.100 0.239 0.000 0.955 43 T CB 1.090 70.073 68.868 0.192 0.000 1.060 43 T HN 0.010 nan 8.240 nan 0.000 0.531 44 T N 0.820 115.512 114.554 0.230 0.000 2.777 44 T HA -0.057 4.293 4.350 0.000 0.000 0.266 44 T C 2.181 176.914 174.700 0.055 0.000 1.040 44 T CA 1.750 63.923 62.100 0.122 0.000 1.141 44 T CB -0.966 67.943 68.868 0.068 0.000 0.868 44 T HN 0.784 nan 8.240 nan 0.000 0.444 45 T N 2.545 117.139 114.554 0.068 0.000 2.653 45 T HA -0.189 4.161 4.350 0.000 0.000 0.268 45 T C 1.592 176.301 174.700 0.015 0.000 1.035 45 T CA 1.533 63.655 62.100 0.037 0.000 1.154 45 T CB -0.648 68.253 68.868 0.056 0.000 0.862 45 T HN 0.469 nan 8.240 nan 0.000 0.441 46 D N 0.408 120.823 120.400 0.024 0.000 2.315 46 D HA -0.075 4.565 4.640 0.000 0.000 0.211 46 D C 1.769 178.012 176.300 -0.095 0.000 0.977 46 D CA 0.748 54.732 54.000 -0.027 0.000 0.894 46 D CB 0.008 40.792 40.800 -0.027 0.000 0.910 46 D HN 0.293 nan 8.370 nan 0.000 0.490 47 V N 0.766 120.637 119.914 -0.072 0.000 3.307 47 V HA 0.091 4.211 4.120 0.000 0.000 0.253 47 V C 1.064 177.101 176.094 -0.095 0.000 1.149 47 V CA 0.153 62.382 62.300 -0.120 0.000 1.112 47 V CB 0.141 31.933 31.823 -0.052 0.000 0.777 47 V HN 0.091 nan 8.190 nan 0.000 0.464 48 A N 0.470 123.255 122.820 -0.058 0.000 2.524 48 A HA 0.484 4.804 4.320 0.000 0.000 0.250 48 A C 1.781 179.339 177.584 -0.044 0.000 1.078 48 A CA 0.609 52.623 52.037 -0.038 0.000 0.761 48 A CB 0.275 19.256 19.000 -0.031 0.000 1.012 48 A HN 0.547 nan 8.150 nan 0.000 0.500 49 A N 2.700 125.511 122.820 -0.015 0.000 1.915 49 A HA 0.149 4.469 4.320 0.000 0.000 0.220 49 A C 2.214 179.775 177.584 -0.039 0.000 1.198 49 A CA 2.399 54.432 52.037 -0.006 0.000 0.647 49 A CB -1.040 17.980 19.000 0.035 0.000 0.825 49 A HN 2.765 nan 8.150 nan 0.000 0.456 50 G N -2.908 105.863 108.800 -0.047 0.000 2.157 50 G HA2 -0.089 3.871 3.960 0.000 0.000 0.239 50 G HA3 -0.089 3.871 3.960 0.000 0.000 0.239 50 G C 0.059 174.930 174.900 -0.049 0.000 0.982 50 G CA 0.297 45.367 45.100 -0.049 0.000 0.650 50 G HN 1.331 nan 8.290 nan 0.000 0.527 51 L N 0.330 121.501 121.223 -0.085 0.000 2.349 51 L HA 0.729 5.069 4.340 0.000 0.000 0.275 51 L C 0.303 177.140 176.870 -0.055 0.000 1.115 51 L CA -1.513 53.263 54.840 -0.106 0.000 0.820 51 L CB 0.562 42.460 42.059 -0.269 0.000 1.135 51 L HN 0.214 nan 8.230 nan 0.000 0.445 52 W N 7.036 128.241 121.300 -0.158 0.000 2.387 52 W HA 0.497 5.157 4.660 0.000 0.000 0.310 52 W C -0.524 175.823 176.519 -0.286 0.000 1.181 52 W CA -0.104 57.169 57.345 -0.120 0.000 1.333 52 W CB 0.209 29.696 29.460 0.044 0.000 1.286 52 W HN 0.709 nan 8.180 nan 0.000 0.455 53 Q N 7.475 126.872 119.800 -0.672 0.000 2.548 53 Q HA 0.232 4.572 4.340 0.000 0.000 0.232 53 Q C -2.737 172.670 176.000 -0.989 0.000 0.838 53 Q CA -1.308 53.929 55.803 -0.943 0.000 1.032 53 Q CB 1.618 29.971 28.738 -0.642 0.000 1.548 53 Q HN 0.165 nan 8.270 nan 0.000 0.479 54 P HA 0.129 nan 4.420 nan 0.000 0.274 54 P C -1.058 176.086 177.300 -0.259 0.000 1.256 54 P CA -0.112 62.521 63.100 -0.779 0.000 0.795 54 P CB 0.336 31.613 31.700 -0.705 0.000 1.038 55 Y N -0.885 119.454 120.300 0.065 0.000 2.511 55 Y HA -0.010 4.540 4.550 0.000 0.000 0.347 55 Y C 2.327 178.527 175.900 0.499 0.000 1.257 55 Y CA 0.343 58.625 58.100 0.303 0.000 1.469 55 Y CB -1.018 37.606 38.460 0.274 0.000 1.353 55 Y HN 0.408 nan 8.280 nan 0.000 0.617 56 T N -2.301 112.665 114.554 0.687 0.000 2.777 56 T HA -0.086 4.264 4.350 0.000 0.000 0.266 56 T C 0.852 175.800 174.700 0.412 0.000 1.040 56 T CA 0.637 63.095 62.100 0.596 0.000 1.141 56 T CB -0.787 68.428 68.868 0.578 0.000 0.868 56 T HN 0.622 nan 8.240 nan 0.000 0.444 57 S N 1.313 117.224 115.700 0.353 0.000 2.566 57 S HA 0.123 4.593 4.470 0.000 0.000 0.280 57 S C -0.069 174.712 174.600 0.301 0.000 1.343 57 S CA -0.827 57.516 58.200 0.238 0.000 1.036 57 S CB 0.482 63.777 63.200 0.158 0.000 0.866 57 S HN 0.599 nan 8.310 nan 0.000 0.526 58 E N 2.101 122.391 120.200 0.150 0.000 2.373 58 E HA 0.261 4.611 4.350 0.000 0.000 0.267 58 E C -2.083 174.406 176.600 -0.185 0.000 1.032 58 E CA -2.051 54.309 56.400 -0.066 0.000 0.889 58 E CB 0.326 29.960 29.700 -0.109 0.000 0.984 58 E HN 0.538 nan 8.360 nan 0.000 0.425 59 P HA -0.016 nan 4.420 nan 0.000 0.267 59 P C -0.178 177.019 177.300 -0.172 0.000 1.205 59 P CA 0.111 63.049 63.100 -0.270 0.000 0.765 59 P CB 1.459 32.921 31.700 -0.396 0.000 0.828 60 S N 2.001 117.652 115.700 -0.081 0.000 2.349 60 S HA -0.137 4.333 4.470 0.000 0.000 0.216 60 S C 1.120 175.669 174.600 -0.084 0.000 1.033 60 S CA 1.074 59.239 58.200 -0.058 0.000 1.021 60 S CB -0.698 62.495 63.200 -0.012 0.000 0.968 60 S HN 0.651 nan 8.310 nan 0.000 0.426 61 N N 2.924 121.578 118.700 -0.077 0.000 2.415 61 N HA 0.130 4.870 4.740 0.000 0.000 0.250 61 N C -1.733 173.659 175.510 -0.197 0.000 1.127 61 N CA -2.086 50.895 53.050 -0.116 0.000 0.945 61 N CB 1.088 39.526 38.487 -0.081 0.000 1.196 61 N HN 0.080 nan 8.380 nan 0.000 0.499 62 P HA -0.223 nan 4.420 nan 0.000 0.218 62 P C 0.631 177.738 177.300 -0.322 0.000 1.146 62 P CA 1.376 64.333 63.100 -0.237 0.000 0.820 62 P CB 0.477 32.067 31.700 -0.184 0.000 0.778 63 Q N -0.157 119.374 119.800 -0.449 0.000 2.167 63 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 63 Q C 2.313 177.689 176.000 -1.039 0.000 0.970 63 Q CA 1.001 56.314 55.803 -0.816 0.000 0.855 63 Q CB -0.301 27.805 28.738 -1.053 0.000 0.911 63 Q HN 0.454 nan 8.270 nan 0.000 0.438 64 E N 0.642 120.482 120.200 -0.599 0.000 2.070 64 E HA -0.243 4.107 4.350 0.000 0.000 0.197 64 E C 2.026 178.617 176.600 -0.014 0.000 1.004 64 E CA 1.173 57.476 56.400 -0.161 0.000 0.805 64 E CB -0.153 29.540 29.700 -0.012 0.000 0.744 64 E HN 0.372 nan 8.360 nan 0.000 0.451 65 A N 1.854 124.631 122.820 -0.071 0.000 1.908 65 A HA -0.223 4.097 4.320 0.000 0.000 0.218 65 A C 1.848 179.535 177.584 0.171 0.000 1.181 65 A CA 1.597 53.724 52.037 0.150 0.000 0.627 65 A CB -0.504 18.527 19.000 0.051 0.000 0.818 65 A HN 0.166 nan 8.150 nan 0.000 0.445 66 N N -0.686 118.014 118.700 -0.001 0.000 2.166 66 N HA -0.166 4.574 4.740 0.000 0.000 0.186 66 N C 1.448 177.111 175.510 0.255 0.000 1.019 66 N CA 1.363 54.458 53.050 0.076 0.000 0.856 66 N CB -0.474 37.998 38.487 -0.024 0.000 0.993 66 N HN 0.706 nan 8.380 nan 0.000 0.426 67 W N 2.095 123.492 121.300 0.161 0.000 2.338 67 W HA 0.011 4.671 4.660 0.000 0.000 0.304 67 W C 1.978 178.643 176.519 0.244 0.000 1.212 67 W CA 0.391 57.840 57.345 0.174 0.000 1.264 67 W CB -1.270 28.283 29.460 0.156 0.000 1.142 67 W HN 0.139 nan 8.180 nan 0.000 0.512 68 N N 0.251 119.242 118.700 0.485 0.000 2.069 68 N HA -0.210 4.530 4.740 0.000 0.000 0.191 68 N C 1.726 177.631 175.510 0.658 0.000 1.031 68 N CA 1.771 55.107 53.050 0.476 0.000 0.852 68 N CB -0.945 37.723 38.487 0.302 0.000 1.018 68 N HN 0.339 nan 8.380 nan 0.000 0.423 69 Q N 0.880 120.979 119.800 0.498 0.000 2.050 69 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 69 Q C 1.914 178.146 176.000 0.387 0.000 0.980 69 Q CA 1.482 57.531 55.803 0.409 0.000 0.840 69 Q CB 0.027 28.931 28.738 0.277 0.000 0.898 69 Q HN 0.453 nan 8.270 nan 0.000 0.424 70 Q N -0.736 119.287 119.800 0.373 0.000 2.112 70 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 70 Q C 2.093 178.328 176.000 0.391 0.000 0.987 70 Q CA 1.873 57.891 55.803 0.358 0.000 0.858 70 Q CB -0.189 28.771 28.738 0.369 0.000 0.905 70 Q HN 0.387 nan 8.270 nan 0.000 0.420 71 T N 0.959 115.779 114.554 0.444 0.000 2.708 71 T HA -0.167 4.184 4.350 0.000 0.000 0.266 71 T C 1.382 176.294 174.700 0.352 0.000 1.037 71 T CA 1.201 63.551 62.100 0.418 0.000 1.146 71 T CB -0.444 68.701 68.868 0.462 0.000 0.865 71 T HN 0.248 nan 8.240 nan 0.000 0.435 72 F N 2.939 123.002 119.950 0.188 0.000 2.126 72 F HA -0.194 4.333 4.527 0.000 0.000 0.299 72 F C 2.081 177.773 175.800 -0.180 0.000 1.096 72 F CA 1.248 59.050 58.000 -0.330 0.000 1.255 72 F CB -0.343 38.193 39.000 -0.774 0.000 0.997 72 F HN 0.088 nan 8.300 nan 0.000 0.479 73 N N -0.454 118.323 118.700 0.129 0.000 2.106 73 N HA -0.255 4.485 4.740 0.000 0.000 0.188 73 N C 1.815 177.309 175.510 -0.026 0.000 1.029 73 N CA 1.713 54.786 53.050 0.037 0.000 0.848 73 N CB -1.348 37.218 38.487 0.132 0.000 1.007 73 N HN 0.494 nan 8.380 nan 0.000 0.423 74 Y N 2.030 122.271 120.300 -0.099 0.000 2.151 74 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 74 Y C 2.106 177.911 175.900 -0.158 0.000 1.166 74 Y CA 1.473 59.455 58.100 -0.197 0.000 1.163 74 Y CB -0.443 37.706 38.460 -0.518 0.000 0.974 74 Y HN -0.014 nan 8.280 nan 0.000 0.511 75 L N -0.532 120.565 121.223 -0.210 0.000 1.988 75 L HA -0.246 4.094 4.340 0.000 0.000 0.207 75 L C 2.631 179.251 176.870 -0.416 0.000 1.071 75 L CA 1.382 55.975 54.840 -0.410 0.000 0.744 75 L CB -0.964 40.859 42.059 -0.394 0.000 0.893 75 L HN 0.293 nan 8.230 nan 0.000 0.433 76 L N 0.343 121.239 121.223 -0.546 0.000 2.051 76 L HA -0.304 4.036 4.340 0.000 0.000 0.214 76 L C 2.957 179.656 176.870 -0.285 0.000 1.076 76 L CA 2.089 56.654 54.840 -0.460 0.000 0.758 76 L CB -0.429 41.376 42.059 -0.424 0.000 0.890 76 L HN 0.518 nan 8.230 nan 0.000 0.433 77 S N -1.718 113.830 115.700 -0.253 0.000 2.419 77 S HA -0.259 4.211 4.470 0.000 0.000 0.235 77 S C 1.480 175.870 174.600 -0.351 0.000 1.019 77 S CA 1.468 59.507 58.200 -0.268 0.000 0.982 77 S CB -0.674 62.350 63.200 -0.294 0.000 0.789 77 S HN 0.579 nan 8.310 nan 0.000 0.490 78 H N 0.249 119.090 119.070 -0.383 0.000 2.539 78 H HA 0.399 4.955 4.556 0.000 0.000 0.267 78 H C -0.083 175.072 175.328 -0.289 0.000 0.982 78 H CA -0.156 55.674 56.048 -0.362 0.000 1.146 78 H CB 0.037 29.498 29.762 -0.502 0.000 1.382 78 H HN 0.327 nan 8.280 nan 0.000 0.577 79 I N 1.213 121.682 120.570 -0.169 0.000 2.347 79 I HA 0.178 4.348 4.170 0.000 0.000 0.294 79 I C 1.275 177.316 176.117 -0.126 0.000 1.090 79 I CA 0.655 61.861 61.300 -0.157 0.000 1.314 79 I CB 0.218 38.113 38.000 -0.175 0.000 1.423 79 I HN 0.561 nan 8.210 nan 0.000 0.503 80 G N 4.753 113.490 108.800 -0.105 0.000 2.705 80 G HA2 -0.190 3.770 3.960 0.000 0.000 0.193 80 G HA3 -0.190 3.770 3.960 0.000 0.000 0.193 80 G C 0.455 175.309 174.900 -0.077 0.000 1.015 80 G CA 0.103 45.152 45.100 -0.085 0.000 0.743 80 G HN 0.610 nan 8.290 nan 0.000 0.476 81 S N 1.876 117.523 115.700 -0.088 0.000 2.572 81 S HA 0.503 4.973 4.470 0.000 0.000 0.279 81 S C -0.522 174.044 174.600 -0.056 0.000 1.341 81 S CA -0.040 58.119 58.200 -0.068 0.000 1.043 81 S CB 1.409 64.571 63.200 -0.064 0.000 0.887 81 S HN 0.094 nan 8.310 nan 0.000 0.516 82 P HA 0.071 nan 4.420 nan 0.000 0.239 82 P C 0.329 177.613 177.300 -0.026 0.000 1.184 82 P CA 0.605 63.689 63.100 -0.028 0.000 0.760 82 P CB -0.022 31.671 31.700 -0.011 0.000 0.884 83 N N -0.464 118.218 118.700 -0.030 0.000 2.368 83 N HA 0.074 4.814 4.740 0.000 0.000 0.178 83 N C 1.697 177.128 175.510 -0.131 0.000 1.076 83 N CA 0.651 53.680 53.050 -0.035 0.000 0.889 83 N CB -0.228 38.282 38.487 0.039 0.000 1.040 83 N HN -0.009 nan 8.380 nan 0.000 0.463 84 A N 1.659 124.381 122.820 -0.163 0.000 1.944 84 A HA -0.261 4.059 4.320 0.000 0.000 0.222 84 A C 2.273 179.715 177.584 -0.237 0.000 1.237 84 A CA 2.494 54.385 52.037 -0.244 0.000 0.668 84 A CB -0.813 18.073 19.000 -0.190 0.000 0.830 84 A HN 0.344 nan 8.150 nan 0.000 0.471 85 A N -1.322 121.406 122.820 -0.153 0.000 2.072 85 A HA -0.032 4.288 4.320 0.000 0.000 0.216 85 A C 1.801 179.316 177.584 -0.115 0.000 1.156 85 A CA 1.175 53.134 52.037 -0.130 0.000 0.701 85 A CB -0.389 18.560 19.000 -0.086 0.000 0.816 85 A HN 0.560 nan 8.150 nan 0.000 0.458 86 N N -0.673 117.966 118.700 -0.101 0.000 2.396 86 N HA -0.039 4.701 4.740 0.000 0.000 0.180 86 N C 1.442 176.895 175.510 -0.095 0.000 1.028 86 N CA 0.983 54.008 53.050 -0.041 0.000 0.893 86 N CB -0.221 38.282 38.487 0.027 0.000 0.967 86 N HN 0.584 nan 8.380 nan 0.000 0.440 87 M N -0.353 119.057 119.600 -0.316 0.000 2.618 87 M HA 0.087 4.567 4.480 0.000 0.000 0.240 87 M C 0.484 176.582 176.300 -0.336 0.000 1.123 87 M CA 0.367 55.291 55.300 -0.627 0.000 1.060 87 M CB 0.241 32.211 32.600 -1.051 0.000 1.535 87 M HN 0.212 nan 8.290 nan 0.000 0.507 88 G N 1.466 110.136 108.800 -0.217 0.000 2.132 88 G HA2 -0.221 3.739 3.960 0.000 0.000 0.234 88 G HA3 -0.221 3.739 3.960 0.000 0.000 0.234 88 G C -0.221 174.546 174.900 -0.221 0.000 0.989 88 G CA -0.044 44.960 45.100 -0.160 0.000 0.676 88 G HN 0.452 nan 8.290 nan 0.000 0.522 89 L N 1.346 122.402 121.223 -0.278 0.000 2.325 89 L HA 0.831 5.171 4.340 0.000 0.000 0.278 89 L C 0.468 177.219 176.870 -0.197 0.000 1.023 89 L CA 0.242 54.915 54.840 -0.278 0.000 0.811 89 L CB 1.992 43.823 42.059 -0.381 0.000 1.249 89 L HN 0.519 nan 8.230 nan 0.000 0.431 90 T N 1.028 115.487 114.554 -0.160 0.000 2.977 90 T HA 0.420 4.770 4.350 0.000 0.000 0.345 90 T C -2.949 171.697 174.700 -0.090 0.000 1.562 90 T CA -1.325 60.705 62.100 -0.117 0.000 1.090 90 T CB 1.727 70.547 68.868 -0.080 0.000 1.383 90 T HN 0.183 nan 8.240 nan 0.000 0.484 91 P HA 0.592 nan 4.420 nan 0.000 0.274 91 P C -1.047 176.253 177.300 -0.000 0.000 1.237 91 P CA -0.526 62.549 63.100 -0.043 0.000 0.793 91 P CB 0.750 32.425 31.700 -0.042 0.000 0.977 92 V N 0.998 120.940 119.914 0.047 0.000 2.932 92 V HA 0.393 4.513 4.120 0.000 0.000 0.307 92 V C -0.361 175.760 176.094 0.045 0.000 1.147 92 V CA -0.524 61.818 62.300 0.070 0.000 0.951 92 V CB 2.247 34.189 31.823 0.198 0.000 1.031 92 V HN 0.404 nan 8.190 nan 0.000 0.426 93 S N 1.085 116.700 115.700 -0.142 0.000 2.621 93 S HA 1.004 5.474 4.470 0.000 0.000 0.302 93 S C 0.165 174.116 174.600 -1.081 0.000 1.093 93 S CA -0.004 57.934 58.200 -0.435 0.000 1.017 93 S CB 1.996 65.054 63.200 -0.236 0.000 1.077 93 S HN 1.457 nan 8.310 nan 0.000 0.517 94 G N 0.346 108.052 108.800 -1.823 0.000 2.356 94 G HA2 0.486 4.446 3.960 0.000 0.000 0.294 94 G HA3 0.486 4.446 3.960 0.000 0.000 0.294 94 G C -2.429 171.502 174.900 -1.615 0.000 1.423 94 G CA -0.745 43.021 45.100 -2.222 0.000 0.806 94 G HN 0.474 nan 8.290 nan 0.000 0.527 95 Y N 0.422 120.379 120.300 -0.571 0.000 2.361 95 Y HA 0.543 5.093 4.550 0.000 0.000 0.332 95 Y C 0.594 176.486 175.900 -0.014 0.000 1.101 95 Y CA -0.911 57.089 58.100 -0.167 0.000 1.137 95 Y CB 1.748 40.087 38.460 -0.202 0.000 1.207 95 Y HN 0.247 nan 8.280 nan 0.000 0.463 96 N N 3.924 122.673 118.700 0.081 0.000 2.518 96 N HA 0.372 5.112 4.740 0.000 0.000 0.254 96 N C -1.401 173.784 175.510 -0.542 0.000 0.979 96 N CA -0.321 52.629 53.050 -0.166 0.000 0.930 96 N CB 1.250 39.676 38.487 -0.101 0.000 1.152 96 N HN 0.534 nan 8.380 nan 0.000 0.505 97 L N 2.573 123.384 121.223 -0.686 0.000 2.325 97 L HA 0.597 4.937 4.340 0.000 0.000 0.279 97 L C -0.490 175.929 176.870 -0.753 0.000 1.054 97 L CA -0.513 53.887 54.840 -0.733 0.000 0.804 97 L CB 0.585 41.927 42.059 -1.195 0.000 1.200 97 L HN 0.269 nan 8.230 nan 0.000 0.436 98 F N 0.173 120.140 119.950 0.028 0.000 2.620 98 F HA 0.472 4.999 4.527 0.000 0.000 0.320 98 F C 0.796 176.798 175.800 0.337 0.000 1.069 98 F CA -0.826 57.275 58.000 0.168 0.000 0.953 98 F CB 1.794 40.805 39.000 0.019 0.000 1.322 98 F HN 0.259 nan 8.300 nan 0.000 0.479 99 R N 0.206 120.966 120.500 0.432 0.000 2.334 99 R HA 0.195 4.535 4.340 0.000 0.000 0.216 99 R C -0.780 175.612 176.300 0.152 0.000 0.905 99 R CA 0.237 56.465 56.100 0.213 0.000 1.064 99 R CB 0.277 30.630 30.300 0.088 0.000 1.046 99 R HN 0.797 nan 8.270 nan 0.000 0.508 100 E N -2.122 118.171 120.200 0.156 0.000 2.403 100 E HA 0.329 4.679 4.350 0.000 0.000 0.280 100 E C -1.651 174.810 176.600 -0.233 0.000 1.101 100 E CA -0.994 55.415 56.400 0.016 0.000 0.856 100 E CB 0.386 30.069 29.700 -0.029 0.000 1.303 100 E HN -0.026 nan 8.360 nan 0.000 0.441 101 A N 0.953 123.525 122.820 -0.413 0.000 2.531 101 A HA 0.478 4.798 4.320 0.000 0.000 0.236 101 A C -0.263 176.807 177.584 -0.858 0.000 1.062 101 A CA 0.061 51.462 52.037 -1.060 0.000 0.760 101 A CB 0.391 19.066 19.000 -0.540 0.000 0.995 101 A HN 0.413 nan 8.150 nan 0.000 0.501 102 V N 4.469 123.707 119.914 -1.126 0.000 2.932 102 V HA 0.448 4.568 4.120 0.000 0.000 0.307 102 V C -2.278 173.656 176.094 -0.267 0.000 1.147 102 V CA -1.154 60.770 62.300 -0.626 0.000 0.951 102 V CB 2.372 33.609 31.823 -0.977 0.000 1.031 102 V HN 0.956 nan 8.190 nan 0.000 0.426 103 P HA 0.184 nan 4.420 nan 0.000 0.269 103 P C -0.868 176.455 177.300 0.039 0.000 1.215 103 P CA -0.239 62.839 63.100 -0.038 0.000 0.780 103 P CB 0.491 32.153 31.700 -0.064 0.000 0.898 104 D N 2.446 122.798 120.400 -0.080 0.000 2.443 104 D HA 0.116 4.756 4.640 0.000 0.000 0.239 104 D C -1.785 174.122 176.300 -0.656 0.000 1.136 104 D CA -0.717 53.016 54.000 -0.445 0.000 0.879 104 D CB -0.575 39.911 40.800 -0.524 0.000 1.195 104 D HN 0.313 nan 8.370 nan 0.000 0.443 105 P HA -0.004 nan 4.420 nan 0.000 0.274 105 P C 0.459 177.123 177.300 -1.060 0.000 1.231 105 P CA -0.280 62.056 63.100 -1.273 0.000 0.790 105 P CB 0.315 30.439 31.700 -2.626 0.000 0.951 106 Y N 1.208 121.126 120.300 -0.637 0.000 2.333 106 Y HA -0.093 4.457 4.550 0.000 0.000 0.290 106 Y C 1.777 177.517 175.900 -0.267 0.000 1.144 106 Y CA 0.513 58.407 58.100 -0.343 0.000 1.228 106 Y CB -1.199 37.190 38.460 -0.119 0.000 0.985 106 Y HN 0.402 nan 8.280 nan 0.000 0.542 107 W N 3.519 124.379 121.300 -0.733 0.000 3.180 107 W HA 0.169 4.829 4.660 0.000 0.000 0.254 107 W C 1.577 177.855 176.519 -0.402 0.000 1.318 107 W CA 0.316 57.361 57.345 -0.500 0.000 1.608 107 W CB -0.575 28.595 29.460 -0.483 0.000 1.124 107 W HN 0.292 nan 8.180 nan 0.000 0.694 108 K N 1.452 121.401 120.400 -0.752 0.000 2.144 108 K HA -0.270 4.050 4.320 0.000 0.000 0.209 108 K C 0.883 177.264 176.600 -0.364 0.000 1.047 108 K CA 2.383 58.081 56.287 -0.982 0.000 0.927 108 K CB -0.582 30.941 32.500 -1.630 0.000 0.716 108 K HN -0.060 nan 8.250 nan 0.000 0.454 109 D N -0.156 120.102 120.400 -0.236 0.000 2.339 109 D HA 0.083 4.723 4.640 0.000 0.000 0.217 109 D C 1.590 177.832 176.300 -0.098 0.000 1.050 109 D CA 0.474 54.405 54.000 -0.114 0.000 0.856 109 D CB 0.157 40.903 40.800 -0.090 0.000 0.922 109 D HN 0.349 nan 8.370 nan 0.000 0.518 110 M N 0.462 119.990 119.600 -0.120 0.000 2.288 110 M HA -0.029 4.451 4.480 0.000 0.000 0.266 110 M C 1.083 176.951 176.300 -0.720 0.000 1.072 110 M CA 0.505 55.626 55.300 -0.299 0.000 1.132 110 M CB 0.421 32.904 32.600 -0.195 0.000 1.386 110 M HN -0.164 nan 8.290 nan 0.000 0.432 111 V N -0.675 118.951 119.914 -0.480 0.000 3.336 111 V HA 0.337 4.457 4.120 0.000 0.000 0.304 111 V C -0.015 176.014 176.094 -0.109 0.000 1.073 111 V CA -1.212 60.792 62.300 -0.495 0.000 1.074 111 V CB 0.494 32.286 31.823 -0.050 0.000 1.161 111 V HN 0.121 nan 8.190 nan 0.000 0.460 112 L N 2.309 123.559 121.223 0.046 0.000 2.290 112 L HA 0.614 4.955 4.340 0.000 0.000 0.284 112 L C 1.301 178.246 176.870 0.124 0.000 1.078 112 L CA 0.324 55.224 54.840 0.100 0.000 0.815 112 L CB 0.561 42.695 42.059 0.125 0.000 1.162 112 L HN 1.218 nan 8.230 nan 0.000 0.435 113 G N 2.752 111.625 108.800 0.121 0.000 2.176 113 G HA2 -0.340 3.620 3.960 0.000 0.000 0.252 113 G HA3 -0.340 3.620 3.960 0.000 0.000 0.252 113 G C 0.064 175.061 174.900 0.162 0.000 1.024 113 G CA -0.282 44.900 45.100 0.135 0.000 0.755 113 G HN 0.530 nan 8.290 nan 0.000 0.507 114 F N 1.448 121.431 119.950 0.056 0.000 2.629 114 F HA 0.443 4.970 4.527 0.000 0.000 0.377 114 F C 0.999 176.822 175.800 0.038 0.000 1.101 114 F CA 0.996 59.017 58.000 0.036 0.000 1.301 114 F CB 0.478 39.427 39.000 -0.084 0.000 1.062 114 F HN 0.729 nan 8.300 nan 0.000 0.583 115 R N 3.889 123.963 120.500 -0.711 0.000 2.709 115 R HA 0.404 4.744 4.340 0.000 0.000 0.270 115 R C -1.997 174.084 176.300 -0.365 0.000 1.038 115 R CA -1.253 54.665 56.100 -0.303 0.000 0.872 115 R CB 0.921 31.167 30.300 -0.089 0.000 1.259 115 R HN 0.519 nan 8.270 nan 0.000 0.473 116 K N 2.044 122.368 120.400 -0.126 0.000 2.218 116 K HA 0.316 4.637 4.320 0.000 0.000 0.276 116 K C -0.156 176.423 176.600 -0.035 0.000 1.022 116 K CA -0.581 55.681 56.287 -0.043 0.000 0.946 116 K CB 0.854 33.343 32.500 -0.018 0.000 1.000 116 K HN 0.337 nan 8.250 nan 0.000 0.468 117 L N 1.850 123.069 121.223 -0.007 0.000 2.452 117 L HA 0.091 4.431 4.340 0.000 0.000 0.267 117 L C 1.172 178.047 176.870 0.008 0.000 1.188 117 L CA -0.218 54.654 54.840 0.054 0.000 0.821 117 L CB 0.455 42.603 42.059 0.148 0.000 1.102 117 L HN 0.781 nan 8.230 nan 0.000 0.470 118 T N -1.381 113.188 114.554 0.024 0.000 2.881 118 T HA 0.320 4.670 4.350 0.000 0.000 0.278 118 T C -1.925 172.797 174.700 0.036 0.000 0.982 118 T CA -1.782 60.326 62.100 0.013 0.000 0.989 118 T CB 1.602 70.470 68.868 -0.001 0.000 1.058 118 T HN 0.334 nan 8.240 nan 0.000 0.529 119 P HA -0.019 nan 4.420 nan 0.000 0.215 119 P C 1.711 179.027 177.300 0.027 0.000 1.157 119 P CA 1.014 64.137 63.100 0.038 0.000 0.863 119 P CB 0.037 31.755 31.700 0.029 0.000 0.787 120 R N 0.081 120.586 120.500 0.009 0.000 2.103 120 R HA -0.171 4.169 4.340 0.000 0.000 0.242 120 R C 2.228 178.517 176.300 -0.019 0.000 1.142 120 R CA 1.506 57.599 56.100 -0.011 0.000 0.960 120 R CB -0.689 29.599 30.300 -0.020 0.000 0.858 120 R HN 0.396 nan 8.270 nan 0.000 0.439 121 E N 0.648 120.859 120.200 0.018 0.000 2.051 121 E HA -0.169 4.181 4.350 0.000 0.000 0.192 121 E C 2.187 178.824 176.600 0.063 0.000 0.991 121 E CA 0.970 57.400 56.400 0.051 0.000 0.799 121 E CB -0.141 29.657 29.700 0.164 0.000 0.748 121 E HN 0.281 nan 8.360 nan 0.000 0.449 122 L N 1.435 122.735 121.223 0.128 0.000 2.012 122 L HA -0.227 4.113 4.340 0.000 0.000 0.210 122 L C 1.865 178.801 176.870 0.110 0.000 1.073 122 L CA 1.066 56.029 54.840 0.204 0.000 0.748 122 L CB -0.470 41.684 42.059 0.158 0.000 0.891 122 L HN 0.066 nan 8.230 nan 0.000 0.431 123 D N -0.330 120.081 120.400 0.018 0.000 2.397 123 D HA -0.222 4.418 4.640 0.000 0.000 0.219 123 D C 1.956 178.175 176.300 -0.135 0.000 0.975 123 D CA 1.232 55.214 54.000 -0.030 0.000 0.940 123 D CB -0.134 40.645 40.800 -0.034 0.000 0.884 123 D HN 0.414 nan 8.370 nan 0.000 0.505 124 M N -0.978 118.436 119.600 -0.310 0.000 2.561 124 M HA 0.047 4.527 4.480 0.000 0.000 0.238 124 M C -0.311 175.461 176.300 -0.879 0.000 1.131 124 M CA 0.422 55.295 55.300 -0.711 0.000 1.046 124 M CB 0.388 32.292 32.600 -1.160 0.000 1.532 124 M HN -0.151 nan 8.290 nan 0.000 0.497 125 F N -1.483 118.464 119.950 -0.004 0.000 2.872 125 F HA 0.325 4.852 4.527 0.000 0.000 0.363 125 F C -2.077 173.794 175.800 0.119 0.000 1.357 125 F CA -2.074 55.969 58.000 0.071 0.000 1.174 125 F CB -0.040 39.002 39.000 0.070 0.000 1.860 125 F HN -0.145 nan 8.300 nan 0.000 0.615 126 P HA -0.172 nan 4.420 nan 0.000 0.218 126 P C 1.146 178.503 177.300 0.094 0.000 1.146 126 P CA 1.491 64.655 63.100 0.107 0.000 0.820 126 P CB 0.436 32.165 31.700 0.050 0.000 0.778 127 D N -1.994 118.465 120.400 0.098 0.000 2.183 127 D HA -0.077 4.563 4.640 0.000 0.000 0.203 127 D C 0.534 176.654 176.300 -0.300 0.000 0.969 127 D CA 0.961 54.883 54.000 -0.130 0.000 0.842 127 D CB -0.350 40.287 40.800 -0.272 0.000 0.957 127 D HN 0.234 nan 8.370 nan 0.000 0.484 128 Y N -0.050 120.308 120.300 0.097 0.000 2.335 128 Y HA 0.322 4.872 4.550 0.000 0.000 0.323 128 Y C 1.635 177.609 175.900 0.123 0.000 1.224 128 Y CA -0.364 57.792 58.100 0.093 0.000 1.241 128 Y CB 0.984 39.467 38.460 0.039 0.000 1.235 128 Y HN -0.292 nan 8.280 nan 0.000 0.492 129 R N 1.185 121.856 120.500 0.285 0.000 2.508 129 R HA 0.192 4.532 4.340 0.000 0.000 0.300 129 R C -1.278 175.224 176.300 0.336 0.000 0.970 129 R CA -0.117 56.126 56.100 0.238 0.000 1.102 129 R CB 0.595 31.000 30.300 0.175 0.000 1.246 129 R HN 0.713 nan 8.270 nan 0.000 0.539 130 Y N -0.787 119.633 120.300 0.200 0.000 2.786 130 Y HA 0.402 4.952 4.550 0.000 0.000 0.365 130 Y C -1.256 174.769 175.900 0.210 0.000 1.171 130 Y CA -0.526 57.680 58.100 0.177 0.000 1.214 130 Y CB 1.063 39.601 38.460 0.130 0.000 1.411 130 Y HN 0.089 nan 8.280 nan 0.000 0.485 131 G N 1.135 109.774 108.800 -0.269 0.000 2.320 131 G HA2 0.430 4.390 3.960 0.000 0.000 0.296 131 G HA3 0.430 4.390 3.960 0.000 0.000 0.296 131 G C -2.386 172.494 174.900 -0.033 0.000 1.306 131 G CA -0.682 44.392 45.100 -0.044 0.000 0.836 131 G HN 0.572 nan 8.290 nan 0.000 0.517 132 W N -1.229 120.127 121.300 0.094 0.000 2.967 132 W HA 0.833 5.493 4.660 0.000 0.000 0.342 132 W C -1.276 175.206 176.519 -0.063 0.000 1.162 132 W CA -1.668 55.617 57.345 -0.099 0.000 1.085 132 W CB 1.475 30.862 29.460 -0.121 0.000 1.460 132 W HN 0.507 nan 8.180 nan 0.000 0.584 133 F N 2.176 122.049 119.950 -0.128 0.000 2.591 133 F HA 0.548 5.075 4.527 0.000 0.000 0.309 133 F C -0.846 174.821 175.800 -0.221 0.000 1.098 133 F CA -0.726 57.134 58.000 -0.234 0.000 0.937 133 F CB 1.455 40.280 39.000 -0.292 0.000 1.250 133 F HN 0.533 nan 8.300 nan 0.000 0.447 134 N N 0.843 119.121 118.700 -0.702 0.000 3.348 134 N HA 0.505 5.245 4.740 0.000 0.000 0.233 134 N C -2.177 173.151 175.510 -0.303 0.000 1.440 134 N CA -1.015 51.924 53.050 -0.186 0.000 0.887 134 N CB 1.901 40.489 38.487 0.167 0.000 1.410 134 N HN 0.354 nan 8.380 nan 0.000 0.502 135 T N 0.132 114.678 114.554 -0.014 0.000 2.888 135 T HA 0.787 5.137 4.350 0.000 0.000 0.284 135 T C -0.568 174.221 174.700 0.149 0.000 1.017 135 T CA -0.469 61.644 62.100 0.022 0.000 1.022 135 T CB 1.425 70.336 68.868 0.071 0.000 1.013 135 T HN 0.651 nan 8.240 nan 0.000 0.465 136 S N 1.049 116.866 115.700 0.194 0.000 3.070 136 S HA 0.779 5.249 4.470 0.000 0.000 0.320 136 S C -1.909 172.778 174.600 0.145 0.000 1.215 136 S CA -0.738 57.617 58.200 0.257 0.000 0.956 136 S CB 0.386 63.756 63.200 0.283 0.000 1.337 136 S HN 0.557 nan 8.310 nan 0.000 0.639 137 L N 1.294 122.588 121.223 0.120 0.000 2.309 137 L HA 0.700 5.040 4.340 0.000 0.000 0.261 137 L C -0.982 175.901 176.870 0.022 0.000 1.021 137 L CA -0.885 53.945 54.840 -0.017 0.000 0.823 137 L CB 1.833 43.776 42.059 -0.193 0.000 1.366 137 L HN 0.561 nan 8.230 nan 0.000 0.423 138 I N 2.275 122.820 120.570 -0.042 0.000 2.466 138 I HA 0.317 4.487 4.170 0.000 0.000 0.289 138 I C -1.452 174.597 176.117 -0.113 0.000 1.026 138 I CA -0.610 60.662 61.300 -0.046 0.000 1.078 138 I CB 2.512 40.489 38.000 -0.037 0.000 1.249 138 I HN 0.268 nan 8.210 nan 0.000 0.429 139 L N 7.631 128.784 121.223 -0.117 0.000 2.401 139 L HA 0.391 4.731 4.340 0.000 0.000 0.263 139 L C -0.183 176.601 176.870 -0.142 0.000 1.004 139 L CA -0.238 54.472 54.840 -0.218 0.000 0.881 139 L CB 1.281 43.176 42.059 -0.272 0.000 1.219 139 L HN 0.565 nan 8.230 nan 0.000 0.441 140 E N 2.761 122.893 120.200 -0.114 0.000 2.324 140 E HA 0.312 4.662 4.350 0.000 0.000 0.271 140 E C 1.011 177.606 176.600 -0.009 0.000 1.028 140 E CA 0.545 56.908 56.400 -0.061 0.000 0.890 140 E CB 1.135 30.798 29.700 -0.061 0.000 1.004 140 E HN 0.810 nan 8.360 nan 0.000 0.431 141 G N 5.337 114.135 108.800 -0.003 0.000 2.587 141 G HA2 -0.339 3.621 3.960 0.000 0.000 0.217 141 G HA3 -0.339 3.621 3.960 0.000 0.000 0.217 141 G C 1.479 176.413 174.900 0.057 0.000 1.240 141 G CA 0.532 45.655 45.100 0.038 0.000 0.794 141 G HN 0.552 nan 8.290 nan 0.000 0.580 142 R N 0.877 121.382 120.500 0.008 0.000 2.096 142 R HA -0.087 4.253 4.340 0.000 0.000 0.240 142 R C 2.508 178.835 176.300 0.044 0.000 1.139 142 R CA 2.112 58.218 56.100 0.010 0.000 0.952 142 R CB -0.731 29.547 30.300 -0.036 0.000 0.854 142 R HN 0.457 nan 8.270 nan 0.000 0.436 143 K N -1.013 119.412 120.400 0.041 0.000 2.002 143 K HA -0.195 4.125 4.320 0.000 0.000 0.209 143 K C 2.168 178.866 176.600 0.164 0.000 1.048 143 K CA 1.524 57.853 56.287 0.069 0.000 0.930 143 K CB -0.478 32.036 32.500 0.025 0.000 0.714 143 K HN 0.075 nan 8.250 nan 0.000 0.438 144 Y N 1.727 122.026 120.300 -0.001 0.000 2.193 144 Y HA -0.251 4.299 4.550 0.000 0.000 0.285 144 Y C 1.653 177.637 175.900 0.140 0.000 1.166 144 Y CA 1.414 59.539 58.100 0.043 0.000 1.181 144 Y CB -0.370 38.062 38.460 -0.047 0.000 0.976 144 Y HN 0.069 nan 8.280 nan 0.000 0.520 145 L N -0.441 120.862 121.223 0.133 0.000 1.994 145 L HA -0.308 4.032 4.340 0.000 0.000 0.208 145 L C 2.519 179.428 176.870 0.065 0.000 1.071 145 L CA 1.918 56.791 54.840 0.056 0.000 0.745 145 L CB -0.767 41.338 42.059 0.078 0.000 0.892 145 L HN 0.265 nan 8.230 nan 0.000 0.431 146 Q N -1.171 118.678 119.800 0.083 0.000 2.096 146 Q HA -0.285 4.055 4.340 0.000 0.000 0.204 146 Q C 1.984 178.038 176.000 0.090 0.000 0.982 146 Q CA 2.184 58.018 55.803 0.052 0.000 0.850 146 Q CB -0.390 28.379 28.738 0.053 0.000 0.901 146 Q HN 0.555 nan 8.270 nan 0.000 0.422 147 W N 1.576 122.863 121.300 -0.021 0.000 2.353 147 W HA -0.169 4.491 4.660 0.000 0.000 0.319 147 W C 1.812 178.305 176.519 -0.043 0.000 1.207 147 W CA 1.305 58.644 57.345 -0.011 0.000 1.291 147 W CB -0.419 29.078 29.460 0.061 0.000 1.159 147 W HN 0.003 nan 8.180 nan 0.000 0.478 148 L N -0.073 121.212 121.223 0.103 0.000 2.043 148 L HA -0.336 4.004 4.340 0.000 0.000 0.212 148 L C 2.414 179.214 176.870 -0.118 0.000 1.075 148 L CA 2.089 56.874 54.840 -0.092 0.000 0.752 148 L CB -1.404 40.589 42.059 -0.110 0.000 0.891 148 L HN 0.013 nan 8.230 nan 0.000 0.432 149 T N -0.850 113.656 114.554 -0.079 0.000 2.652 149 T HA -0.212 4.138 4.350 0.000 0.000 0.267 149 T C 1.716 176.266 174.700 -0.250 0.000 1.039 149 T CA 1.603 63.603 62.100 -0.167 0.000 1.153 149 T CB -0.223 68.486 68.868 -0.265 0.000 0.863 149 T HN 0.425 nan 8.240 nan 0.000 0.428 150 E N 0.599 120.651 120.200 -0.248 0.000 2.058 150 E HA -0.161 4.189 4.350 0.000 0.000 0.194 150 E C 2.623 179.043 176.600 -0.300 0.000 0.997 150 E CA 0.924 57.169 56.400 -0.259 0.000 0.801 150 E CB -0.130 29.442 29.700 -0.213 0.000 0.746 150 E HN 0.139 nan 8.360 nan 0.000 0.450 151 R N 0.864 121.101 120.500 -0.439 0.000 2.094 151 R HA -0.138 4.202 4.340 0.000 0.000 0.239 151 R C 2.379 178.512 176.300 -0.279 0.000 1.137 151 R CA 1.195 57.029 56.100 -0.444 0.000 0.943 151 R CB -0.948 28.951 30.300 -0.669 0.000 0.850 151 R HN 0.187 nan 8.270 nan 0.000 0.433 152 L N -0.432 120.675 121.223 -0.192 0.000 2.012 152 L HA -0.244 4.096 4.340 0.000 0.000 0.210 152 L C 2.241 179.056 176.870 -0.091 0.000 1.073 152 L CA 1.935 56.712 54.840 -0.105 0.000 0.748 152 L CB -0.817 41.328 42.059 0.145 0.000 0.891 152 L HN 0.287 nan 8.230 nan 0.000 0.431 153 T N -0.509 113.999 114.554 -0.076 0.000 2.665 153 T HA -0.235 4.115 4.350 0.000 0.000 0.268 153 T C 1.686 176.313 174.700 -0.122 0.000 1.035 153 T CA 1.786 63.826 62.100 -0.100 0.000 1.151 153 T CB -0.267 68.484 68.868 -0.196 0.000 0.862 153 T HN 0.454 nan 8.240 nan 0.000 0.438 154 E N 0.703 120.811 120.200 -0.153 0.000 2.153 154 E HA -0.080 4.270 4.350 0.000 0.000 0.194 154 E C 2.247 178.762 176.600 -0.141 0.000 0.988 154 E CA 0.725 57.045 56.400 -0.133 0.000 0.811 154 E CB -0.149 29.467 29.700 -0.141 0.000 0.746 154 E HN 0.391 nan 8.360 nan 0.000 0.466 155 R N -0.123 120.248 120.500 -0.215 0.000 2.323 155 R HA 0.036 4.376 4.340 0.000 0.000 0.198 155 R C 0.951 177.095 176.300 -0.260 0.000 0.988 155 R CA 0.502 56.416 56.100 -0.311 0.000 1.041 155 R CB 0.153 30.078 30.300 -0.626 0.000 0.926 155 R HN 0.268 nan 8.270 nan 0.000 0.476 156 G N 0.638 109.348 108.800 -0.150 0.000 2.137 156 G HA2 -0.241 3.719 3.960 0.000 0.000 0.237 156 G HA3 -0.241 3.719 3.960 0.000 0.000 0.237 156 G C 0.077 174.956 174.900 -0.035 0.000 1.002 156 G CA -0.083 44.980 45.100 -0.062 0.000 0.702 156 G HN 0.145 nan 8.290 nan 0.000 0.515 157 V N 0.802 120.675 119.914 -0.068 0.000 2.583 157 V HA 0.363 4.483 4.120 0.000 0.000 0.287 157 V C 0.841 176.966 176.094 0.052 0.000 1.051 157 V CA -0.030 62.248 62.300 -0.037 0.000 1.010 157 V CB 1.449 33.205 31.823 -0.112 0.000 0.988 157 V HN 0.323 nan 8.190 nan 0.000 0.478 158 K N 3.980 124.386 120.400 0.009 0.000 2.130 158 K HA 0.558 4.878 4.320 0.000 0.000 0.268 158 K C -1.218 175.265 176.600 -0.194 0.000 0.983 158 K CA -0.348 55.922 56.287 -0.029 0.000 0.893 158 K CB 1.332 33.810 32.500 -0.037 0.000 1.066 158 K HN 0.375 nan 8.250 nan 0.000 0.450 159 F N 1.795 121.444 119.950 -0.502 0.000 2.458 159 F HA 0.495 5.022 4.527 0.000 0.000 0.330 159 F C -0.330 175.047 175.800 -0.705 0.000 1.082 159 F CA -0.733 57.060 58.000 -0.346 0.000 0.995 159 F CB 0.895 39.712 39.000 -0.304 0.000 1.170 159 F HN 0.303 nan 8.300 nan 0.000 0.478 160 F N 2.724 122.955 119.950 0.468 0.000 2.573 160 F HA 0.387 4.914 4.527 0.000 0.000 0.316 160 F C -0.811 175.224 175.800 0.392 0.000 1.148 160 F CA -0.965 57.236 58.000 0.334 0.000 0.940 160 F CB 1.507 40.649 39.000 0.237 0.000 1.214 160 F HN 0.109 nan 8.300 nan 0.000 0.448 161 L N 5.531 127.035 121.223 0.470 0.000 2.342 161 L HA 0.504 4.844 4.340 0.000 0.000 0.285 161 L C -0.452 176.508 176.870 0.150 0.000 1.095 161 L CA 0.218 55.309 54.840 0.418 0.000 0.843 161 L CB -0.490 41.753 42.059 0.307 0.000 1.201 161 L HN 0.583 nan 8.230 nan 0.000 0.445 162 R N 4.048 124.576 120.500 0.046 0.000 2.604 162 R HA 0.305 4.645 4.340 0.000 0.000 0.270 162 R C -1.185 175.046 176.300 -0.115 0.000 1.052 162 R CA -0.984 55.057 56.100 -0.098 0.000 0.902 162 R CB 2.169 32.291 30.300 -0.297 0.000 1.233 162 R HN 0.466 nan 8.270 nan 0.000 0.455 163 K N 2.644 122.965 120.400 -0.131 0.000 2.268 163 K HA 0.248 4.568 4.320 0.000 0.000 0.276 163 K C -0.483 176.044 176.600 -0.122 0.000 1.080 163 K CA -0.409 55.800 56.287 -0.131 0.000 0.910 163 K CB 1.115 33.532 32.500 -0.139 0.000 1.163 163 K HN 0.270 nan 8.250 nan 0.000 0.465 164 V N 4.657 124.516 119.914 -0.091 0.000 2.637 164 V HA -0.004 4.116 4.120 0.000 0.000 0.296 164 V C 0.938 176.956 176.094 -0.128 0.000 1.046 164 V CA 0.307 62.558 62.300 -0.082 0.000 1.066 164 V CB 1.286 33.094 31.823 -0.026 0.000 0.968 164 V HN 0.892 nan 8.190 nan 0.000 0.483 165 E N 2.083 122.202 120.200 -0.135 0.000 2.372 165 E HA 0.134 4.484 4.350 0.000 0.000 0.201 165 E C 0.405 176.898 176.600 -0.178 0.000 0.938 165 E CA 0.507 56.820 56.400 -0.145 0.000 0.944 165 E CB 0.952 30.581 29.700 -0.119 0.000 0.937 165 E HN 0.774 nan 8.360 nan 0.000 0.495 166 S N -0.839 114.744 115.700 -0.195 0.000 2.537 166 S HA 0.330 4.800 4.470 0.000 0.000 0.271 166 S C 0.132 174.609 174.600 -0.205 0.000 1.148 166 S CA -0.710 57.352 58.200 -0.230 0.000 0.868 166 S CB 0.289 63.395 63.200 -0.156 0.000 1.115 166 S HN -0.128 nan 8.310 nan 0.000 0.461 167 F N 1.369 121.318 119.950 -0.000 0.000 2.202 167 F HA 0.011 4.538 4.527 0.000 0.000 0.301 167 F C 2.584 178.283 175.800 -0.168 0.000 1.082 167 F CA 1.665 59.677 58.000 0.021 0.000 1.313 167 F CB -0.500 38.609 39.000 0.181 0.000 1.024 167 F HN 0.914 nan 8.300 nan 0.000 0.495 168 E N 0.614 120.623 120.200 -0.319 0.000 2.033 168 E HA -0.331 4.019 4.350 0.000 0.000 0.199 168 E C 2.281 178.611 176.600 -0.449 0.000 1.011 168 E CA 1.741 57.514 56.400 -1.045 0.000 0.815 168 E CB -0.305 28.760 29.700 -1.059 0.000 0.755 168 E HN 0.541 nan 8.360 nan 0.000 0.451 169 E N -0.259 119.787 120.200 -0.257 0.000 2.108 169 E HA -0.248 4.102 4.350 0.000 0.000 0.203 169 E C 2.018 178.572 176.600 -0.077 0.000 1.022 169 E CA 2.169 58.483 56.400 -0.144 0.000 0.823 169 E CB 0.046 29.679 29.700 -0.111 0.000 0.744 169 E HN 0.263 nan 8.360 nan 0.000 0.456 170 V N 0.703 120.601 119.914 -0.026 0.000 2.407 170 V HA -0.098 4.022 4.120 0.000 0.000 0.245 170 V C 2.493 178.600 176.094 0.023 0.000 1.041 170 V CA 1.419 63.751 62.300 0.054 0.000 1.040 170 V CB -0.818 31.085 31.823 0.134 0.000 0.671 170 V HN 0.410 nan 8.190 nan 0.000 0.455 171 A N 0.207 123.015 122.820 -0.020 0.000 2.024 171 A HA -0.239 4.081 4.320 0.000 0.000 0.220 171 A C 2.436 180.006 177.584 -0.023 0.000 1.164 171 A CA 2.006 54.052 52.037 0.015 0.000 0.643 171 A CB -0.576 18.413 19.000 -0.019 0.000 0.806 171 A HN 0.478 nan 8.150 nan 0.000 0.451 172 R N -0.492 119.948 120.500 -0.100 0.000 2.066 172 R HA -0.082 4.258 4.340 0.000 0.000 0.232 172 R C 1.846 178.136 176.300 -0.017 0.000 1.131 172 R CA 1.115 57.180 56.100 -0.059 0.000 0.955 172 R CB -0.611 29.639 30.300 -0.082 0.000 0.851 172 R HN 0.450 nan 8.270 nan 0.000 0.432 173 G N -0.241 108.553 108.800 -0.010 0.000 3.286 173 G HA2 0.041 4.001 3.960 0.000 0.000 0.213 173 G HA3 0.041 4.001 3.960 0.000 0.000 0.213 173 G C 0.710 175.619 174.900 0.014 0.000 1.274 173 G CA 0.401 45.505 45.100 0.006 0.000 1.218 173 G HN 0.578 nan 8.290 nan 0.000 0.504 174 G N -0.783 108.028 108.800 0.018 0.000 2.337 174 G HA2 -0.010 3.950 3.960 0.000 0.000 0.290 174 G HA3 -0.010 3.950 3.960 0.000 0.000 0.290 174 G C 0.716 175.633 174.900 0.029 0.000 1.003 174 G CA 0.474 45.590 45.100 0.026 0.000 0.825 174 G HN 1.548 nan 8.290 nan 0.000 0.509 175 A N -0.135 122.704 122.820 0.033 0.000 2.545 175 A HA 0.428 4.748 4.320 0.000 0.000 0.253 175 A C 1.335 178.942 177.584 0.038 0.000 1.074 175 A CA 0.744 52.798 52.037 0.028 0.000 0.760 175 A CB 0.313 19.333 19.000 0.034 0.000 1.005 175 A HN 0.332 nan 8.150 nan 0.000 0.506 176 D N 1.120 121.537 120.400 0.029 0.000 2.234 176 D HA 0.068 4.708 4.640 0.000 0.000 0.205 176 D C 0.162 176.472 176.300 0.018 0.000 0.962 176 D CA 1.259 55.271 54.000 0.021 0.000 0.855 176 D CB 0.139 40.946 40.800 0.011 0.000 0.951 176 D HN 0.286 nan 8.370 nan 0.000 0.500 177 V N 1.103 121.043 119.914 0.043 0.000 2.851 177 V HA 0.378 4.498 4.120 0.000 0.000 0.307 177 V C -0.592 175.522 176.094 0.033 0.000 1.129 177 V CA -0.749 61.583 62.300 0.054 0.000 0.932 177 V CB 3.072 34.991 31.823 0.159 0.000 1.024 177 V HN -0.127 nan 8.190 nan 0.000 0.426 178 I N 4.999 125.565 120.570 -0.007 0.000 2.439 178 I HA 0.450 4.620 4.170 0.000 0.000 0.285 178 I C -0.935 175.158 176.117 -0.041 0.000 1.021 178 I CA -0.544 60.754 61.300 -0.003 0.000 1.091 178 I CB 1.969 39.981 38.000 0.020 0.000 1.242 178 I HN 0.414 nan 8.210 nan 0.000 0.439 179 I N 5.104 125.669 120.570 -0.007 0.000 2.297 179 I HA 0.193 4.363 4.170 0.000 0.000 0.291 179 I C 0.067 176.217 176.117 0.056 0.000 1.033 179 I CA -0.326 60.971 61.300 -0.004 0.000 1.253 179 I CB 0.615 38.609 38.000 -0.011 0.000 1.396 179 I HN 0.518 nan 8.210 nan 0.000 0.476 180 N N 6.233 124.980 118.700 0.079 0.000 2.406 180 N HA 0.193 4.933 4.740 0.000 0.000 0.251 180 N C -0.773 174.907 175.510 0.282 0.000 1.069 180 N CA -0.154 53.043 53.050 0.244 0.000 0.947 180 N CB 0.571 39.290 38.487 0.386 0.000 1.111 180 N HN 0.549 nan 8.380 nan 0.000 0.497 181 C N 2.714 122.153 119.300 0.231 0.000 3.114 181 C HA 0.212 4.672 4.460 0.000 0.000 0.215 181 C C 1.392 176.512 174.990 0.217 0.000 1.759 181 C CA -0.546 58.611 59.018 0.232 0.000 1.455 181 C CB -1.221 26.609 27.740 0.150 0.000 2.528 181 C HN 0.817 nan 8.230 nan 0.000 0.511 182 T N -1.992 112.692 114.554 0.217 0.000 3.144 182 T HA 0.412 4.762 4.350 0.000 0.000 0.249 182 T C 1.320 176.175 174.700 0.258 0.000 1.089 182 T CA 0.743 62.972 62.100 0.216 0.000 0.989 182 T CB 0.150 69.115 68.868 0.162 0.000 0.992 182 T HN 0.986 nan 8.240 nan 0.000 0.540 183 G N 2.116 111.038 108.800 0.205 0.000 2.582 183 G HA2 -0.368 3.592 3.960 0.000 0.000 0.300 183 G HA3 -0.368 3.592 3.960 0.000 0.000 0.300 183 G C 1.017 175.894 174.900 -0.039 0.000 1.300 183 G CA 1.349 46.526 45.100 0.128 0.000 0.959 183 G HN 1.109 nan 8.290 nan 0.000 0.548 184 V N -3.298 116.449 119.914 -0.278 0.000 2.527 184 V HA -0.160 3.960 4.120 0.000 0.000 0.255 184 V C 2.131 178.106 176.094 -0.198 0.000 1.081 184 V CA 2.790 64.872 62.300 -0.364 0.000 1.092 184 V CB -0.768 30.624 31.823 -0.717 0.000 0.673 184 V HN 0.683 nan 8.190 nan 0.000 0.470 185 W N 0.330 121.712 121.300 0.137 0.000 3.377 185 W HA 0.522 5.182 4.660 0.000 0.000 0.277 185 W C 2.312 178.793 176.519 -0.064 0.000 1.311 185 W CA 0.047 57.430 57.345 0.064 0.000 1.703 185 W CB -0.736 28.754 29.460 0.050 0.000 1.095 185 W HN 0.439 nan 8.180 nan 0.000 0.715 186 A N 0.949 123.757 122.820 -0.021 0.000 2.019 186 A HA -0.061 4.259 4.320 0.000 0.000 0.219 186 A C 2.390 179.878 177.584 -0.160 0.000 1.164 186 A CA 1.964 53.856 52.037 -0.241 0.000 0.644 186 A CB -1.064 17.335 19.000 -1.002 0.000 0.805 186 A HN 0.281 nan 8.150 nan 0.000 0.449 187 G N -0.105 108.641 108.800 -0.091 0.000 2.476 187 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 187 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 187 G C 1.508 176.393 174.900 -0.025 0.000 1.164 187 G CA 1.410 46.492 45.100 -0.031 0.000 0.768 187 G HN 0.361 nan 8.290 nan 0.000 0.560 188 V N 1.069 120.966 119.914 -0.028 0.000 2.380 188 V HA -0.176 3.944 4.120 0.000 0.000 0.251 188 V C 2.852 178.884 176.094 -0.104 0.000 1.063 188 V CA 1.472 63.735 62.300 -0.061 0.000 1.055 188 V CB -0.415 31.372 31.823 -0.060 0.000 0.657 188 V HN 0.351 nan 8.190 nan 0.000 0.455 189 L N -0.936 120.198 121.223 -0.149 0.000 2.217 189 L HA 0.007 4.347 4.340 0.000 0.000 0.211 189 L C 1.124 177.898 176.870 -0.160 0.000 1.107 189 L CA 1.051 55.676 54.840 -0.357 0.000 0.783 189 L CB -0.094 41.574 42.059 -0.653 0.000 0.919 189 L HN 0.550 nan 8.230 nan 0.000 0.442 190 Q N -0.233 119.593 119.800 0.044 0.000 2.430 190 Q HA 0.294 4.634 4.340 0.000 0.000 0.253 190 Q C -2.761 173.293 176.000 0.089 0.000 0.945 190 Q CA -1.409 54.487 55.803 0.155 0.000 0.964 190 Q CB 2.337 31.292 28.738 0.362 0.000 1.460 190 Q HN -0.205 nan 8.270 nan 0.000 0.428 191 P HA 0.161 nan 4.420 nan 0.000 0.269 191 P C -1.176 176.164 177.300 0.067 0.000 1.209 191 P CA 0.335 63.465 63.100 0.050 0.000 0.776 191 P CB 0.490 32.215 31.700 0.042 0.000 0.876 192 D N 2.704 123.144 120.400 0.067 0.000 2.351 192 D HA 0.180 4.820 4.640 0.000 0.000 0.235 192 D C -2.325 174.026 176.300 0.085 0.000 1.331 192 D CA -1.602 52.453 54.000 0.092 0.000 0.959 192 D CB 0.686 41.581 40.800 0.157 0.000 1.432 192 D HN -0.012 nan 8.370 nan 0.000 0.544 193 P HA 0.076 nan 4.420 nan 0.000 0.230 193 P C 1.607 178.947 177.300 0.066 0.000 1.158 193 P CA 0.379 63.516 63.100 0.062 0.000 0.769 193 P CB 0.427 32.156 31.700 0.048 0.000 0.807 194 L N -1.828 119.440 121.223 0.075 0.000 2.156 194 L HA -0.028 4.312 4.340 0.000 0.000 0.208 194 L C 1.092 178.012 176.870 0.084 0.000 1.095 194 L CA 0.223 55.106 54.840 0.072 0.000 0.770 194 L CB -0.464 41.636 42.059 0.067 0.000 0.914 194 L HN 0.093 nan 8.230 nan 0.000 0.439 195 L N 0.727 122.018 121.223 0.115 0.000 2.380 195 L HA 0.190 4.530 4.340 0.000 0.000 0.273 195 L C -0.409 176.503 176.870 0.070 0.000 1.138 195 L CA 0.667 55.575 54.840 0.115 0.000 0.832 195 L CB 0.731 42.883 42.059 0.155 0.000 1.124 195 L HN 0.148 nan 8.230 nan 0.000 0.454 196 Q N 5.457 125.263 119.800 0.009 0.000 2.426 196 Q HA 0.372 4.712 4.340 0.000 0.000 0.278 196 Q C -2.673 173.173 176.000 -0.256 0.000 1.007 196 Q CA -1.753 54.011 55.803 -0.066 0.000 0.850 196 Q CB 2.444 31.166 28.738 -0.026 0.000 1.427 196 Q HN 0.441 nan 8.270 nan 0.000 0.391 197 P HA 0.029 nan 4.420 nan 0.000 0.271 197 P C -0.421 176.655 177.300 -0.372 0.000 1.226 197 P CA 0.174 62.795 63.100 -0.799 0.000 0.765 197 P CB 0.528 31.169 31.700 -1.766 0.000 0.835 198 G N 4.008 112.639 108.800 -0.282 0.000 3.102 198 G HA2 0.250 4.210 3.960 0.000 0.000 0.345 198 G HA3 0.250 4.210 3.960 0.000 0.000 0.345 198 G C 0.017 174.696 174.900 -0.369 0.000 1.200 198 G CA -0.595 44.317 45.100 -0.313 0.000 1.163 198 G HN 0.470 nan 8.290 nan 0.000 0.465 199 R N 1.654 122.078 120.500 -0.127 0.000 2.543 199 R HA 0.509 4.849 4.340 0.000 0.000 0.277 199 R C 0.108 176.339 176.300 -0.114 0.000 1.074 199 R CA 0.122 56.193 56.100 -0.048 0.000 1.076 199 R CB 0.722 31.088 30.300 0.110 0.000 0.993 199 R HN 0.455 nan 8.270 nan 0.000 0.459 200 G N 2.703 111.420 108.800 -0.138 0.000 2.701 200 G HA2 0.237 4.197 3.960 0.000 0.000 0.300 200 G HA3 0.237 4.197 3.960 0.000 0.000 0.300 200 G C -1.801 173.079 174.900 -0.033 0.000 1.410 200 G CA -0.520 44.549 45.100 -0.052 0.000 1.014 200 G HN 0.582 nan 8.290 nan 0.000 0.509 201 Q N 0.626 120.438 119.800 0.021 0.000 2.301 201 Q HA 0.801 5.141 4.340 0.000 0.000 0.267 201 Q C -0.473 175.556 176.000 0.049 0.000 1.035 201 Q CA -0.954 54.870 55.803 0.036 0.000 0.856 201 Q CB 2.156 30.922 28.738 0.047 0.000 1.337 201 Q HN 0.724 nan 8.270 nan 0.000 0.450 202 I N -0.306 120.315 120.570 0.084 0.000 3.006 202 I HA 0.541 4.711 4.170 0.000 0.000 0.306 202 I C -1.244 174.952 176.117 0.130 0.000 1.250 202 I CA -1.254 60.082 61.300 0.060 0.000 0.996 202 I CB 1.993 40.038 38.000 0.075 0.000 1.261 202 I HN 0.549 nan 8.210 nan 0.000 0.442 203 I N 2.730 123.349 120.570 0.082 0.000 2.377 203 I HA 0.422 4.592 4.170 0.000 0.000 0.293 203 I C -0.205 176.000 176.117 0.147 0.000 0.987 203 I CA -0.710 60.668 61.300 0.131 0.000 1.185 203 I CB 1.890 39.960 38.000 0.117 0.000 1.341 203 I HN 0.498 nan 8.210 nan 0.000 0.455 204 K N 4.598 125.126 120.400 0.213 0.000 2.211 204 K HA 0.646 4.966 4.320 0.000 0.000 0.275 204 K C -1.096 175.582 176.600 0.130 0.000 1.024 204 K CA -0.455 55.928 56.287 0.159 0.000 0.887 204 K CB 2.257 34.878 32.500 0.201 0.000 1.084 204 K HN 0.301 nan 8.250 nan 0.000 0.463 205 V N 2.135 122.098 119.914 0.082 0.000 3.040 205 V HA 0.191 4.311 4.120 0.000 0.000 0.312 205 V C -1.344 174.763 176.094 0.021 0.000 1.115 205 V CA -0.805 61.550 62.300 0.092 0.000 0.998 205 V CB 2.367 34.272 31.823 0.135 0.000 1.042 205 V HN 0.693 nan 8.190 nan 0.000 0.433 206 D N 3.314 123.734 120.400 0.033 0.000 2.396 206 D HA 0.699 5.339 4.640 0.000 0.000 0.225 206 D C -0.234 176.018 176.300 -0.080 0.000 1.121 206 D CA 0.257 54.254 54.000 -0.006 0.000 0.853 206 D CB 1.337 42.165 40.800 0.046 0.000 1.043 206 D HN 0.780 nan 8.370 nan 0.000 0.500 207 A N 4.800 127.440 122.820 -0.300 0.000 3.277 207 A HA 0.370 4.690 4.320 0.000 0.000 0.281 207 A C -2.081 174.938 177.584 -0.942 0.000 1.179 207 A CA -0.818 50.658 52.037 -0.935 0.000 0.879 207 A CB 0.820 19.166 19.000 -1.089 0.000 1.374 207 A HN 0.293 nan 8.150 nan 0.000 0.590 208 P HA -0.174 nan 4.420 nan 0.000 0.219 208 P C 1.218 178.493 177.300 -0.040 0.000 1.146 208 P CA 1.490 64.519 63.100 -0.118 0.000 0.808 208 P CB -0.221 31.535 31.700 0.094 0.000 0.779 209 W N -0.660 120.655 121.300 0.025 0.000 2.825 209 W HA 0.123 4.783 4.660 0.000 0.000 0.243 209 W C -0.104 176.430 176.519 0.026 0.000 1.293 209 W CA -0.280 57.078 57.345 0.022 0.000 1.403 209 W CB -1.489 27.982 29.460 0.018 0.000 1.134 209 W HN -0.225 nan 8.180 nan 0.000 0.666 210 L N 3.247 124.194 121.223 -0.460 0.000 2.283 210 L HA 0.239 4.579 4.340 0.000 0.000 0.287 210 L C 1.070 177.890 176.870 -0.082 0.000 1.073 210 L CA -0.315 54.389 54.840 -0.227 0.000 0.822 210 L CB 0.699 42.561 42.059 -0.329 0.000 1.186 210 L HN -0.049 nan 8.230 nan 0.000 0.436 211 K N 1.365 121.773 120.400 0.013 0.000 2.353 211 K HA 0.251 4.571 4.320 0.000 0.000 0.195 211 K C -0.119 176.491 176.600 0.016 0.000 1.031 211 K CA 0.097 56.395 56.287 0.020 0.000 1.079 211 K CB 0.293 32.821 32.500 0.047 0.000 0.857 211 K HN 0.503 nan 8.250 nan 0.000 0.535 212 N N 0.987 119.703 118.700 0.026 0.000 2.265 212 N HA 0.264 5.004 4.740 0.000 0.000 0.300 212 N C -0.530 174.979 175.510 -0.002 0.000 1.148 212 N CA -0.685 52.340 53.050 -0.042 0.000 0.772 212 N CB 1.267 39.748 38.487 -0.011 0.000 1.434 212 N HN -0.102 nan 8.380 nan 0.000 0.481 213 F N -0.130 119.834 119.950 0.022 0.000 2.380 213 F HA 0.711 5.238 4.527 0.000 0.000 0.325 213 F C -0.134 175.701 175.800 0.058 0.000 1.136 213 F CA -0.759 57.250 58.000 0.015 0.000 1.171 213 F CB 0.400 39.383 39.000 -0.027 0.000 1.230 213 F HN 0.240 nan 8.300 nan 0.000 0.554 214 I N 3.580 124.357 120.570 0.345 0.000 2.548 214 I HA 0.362 4.532 4.170 0.000 0.000 0.287 214 I C -1.110 175.061 176.117 0.091 0.000 1.103 214 I CA -0.398 60.999 61.300 0.162 0.000 1.049 214 I CB 1.955 39.956 38.000 0.002 0.000 1.232 214 I HN 0.592 nan 8.210 nan 0.000 0.429 215 I N 5.000 125.579 120.570 0.014 0.000 2.411 215 I HA 0.275 4.445 4.170 0.000 0.000 0.284 215 I C 0.090 176.026 176.117 -0.303 0.000 1.012 215 I CA -0.175 61.039 61.300 -0.143 0.000 1.119 215 I CB 2.094 39.979 38.000 -0.191 0.000 1.261 215 I HN 0.501 nan 8.210 nan 0.000 0.448 216 T N 4.215 118.561 114.554 -0.347 0.000 2.913 216 T HA 0.385 4.735 4.350 0.000 0.000 0.287 216 T C -0.870 173.612 174.700 -0.362 0.000 1.008 216 T CA -0.076 61.782 62.100 -0.404 0.000 1.067 216 T CB 0.384 69.117 68.868 -0.226 0.000 0.996 216 T HN 0.395 nan 8.240 nan 0.000 0.513 217 H N 1.014 119.942 119.070 -0.237 0.000 3.018 217 H HA 0.387 4.943 4.556 0.000 0.000 0.334 217 H C -1.030 174.358 175.328 0.100 0.000 0.983 217 H CA -0.719 55.272 56.048 -0.095 0.000 1.363 217 H CB 1.076 30.713 29.762 -0.209 0.000 1.668 217 H HN 0.395 nan 8.280 nan 0.000 0.513 218 D N 2.478 122.991 120.400 0.189 0.000 2.192 218 D HA 0.219 4.859 4.640 0.000 0.000 0.246 218 D C 0.628 177.018 176.300 0.150 0.000 1.042 218 D CA -0.461 53.637 54.000 0.163 0.000 0.847 218 D CB 1.566 42.430 40.800 0.107 0.000 1.186 218 D HN 0.501 nan 8.370 nan 0.000 0.461 219 L N 2.094 123.396 121.223 0.132 0.000 2.416 219 L HA 0.174 4.514 4.340 0.000 0.000 0.216 219 L C 1.567 178.470 176.870 0.055 0.000 1.098 219 L CA 0.395 55.295 54.840 0.099 0.000 0.840 219 L CB 0.126 42.238 42.059 0.089 0.000 0.981 219 L HN 0.432 nan 8.230 nan 0.000 0.462 220 E N 0.130 120.360 120.200 0.050 0.000 2.447 220 E HA -0.044 4.306 4.350 0.000 0.000 0.195 220 E C 1.577 178.194 176.600 0.027 0.000 1.028 220 E CA -0.003 56.415 56.400 0.030 0.000 0.876 220 E CB 0.373 30.089 29.700 0.027 0.000 0.885 220 E HN 0.237 nan 8.360 nan 0.000 0.500 221 R N 0.721 121.244 120.500 0.038 0.000 2.427 221 R HA 0.148 4.488 4.340 0.000 0.000 0.262 221 R C 0.428 176.742 176.300 0.024 0.000 0.943 221 R CA 0.591 56.712 56.100 0.036 0.000 1.081 221 R CB 0.143 30.473 30.300 0.050 0.000 1.166 221 R HN 0.146 nan 8.270 nan 0.000 0.534 222 G N 1.018 109.824 108.800 0.009 0.000 2.693 222 G HA2 -0.295 3.665 3.960 0.000 0.000 0.226 222 G HA3 -0.295 3.665 3.960 0.000 0.000 0.226 222 G C -0.618 174.277 174.900 -0.008 0.000 1.354 222 G CA -0.197 44.882 45.100 -0.036 0.000 0.873 222 G HN 0.246 nan 8.290 nan 0.000 0.562 223 I N -0.105 120.412 120.570 -0.089 0.000 2.440 223 I HA 0.511 4.681 4.170 0.000 0.000 0.294 223 I C 0.648 176.919 176.117 0.256 0.000 0.995 223 I CA -0.487 60.852 61.300 0.065 0.000 1.306 223 I CB 0.567 38.539 38.000 -0.048 0.000 1.407 223 I HN 0.877 nan 8.210 nan 0.000 0.501 224 Y N 4.889 125.214 120.300 0.041 0.000 3.389 224 Y HA -0.276 4.274 4.550 0.000 0.000 0.213 224 Y C 0.859 176.910 175.900 0.251 0.000 1.272 224 Y CA 0.392 58.615 58.100 0.205 0.000 1.444 224 Y CB -2.305 36.477 38.460 0.537 0.000 1.445 224 Y HN 0.648 nan 8.280 nan 0.000 0.583 225 N N -1.619 117.237 118.700 0.259 0.000 2.419 225 N HA 0.094 4.834 4.740 0.000 0.000 0.216 225 N C 0.524 176.116 175.510 0.137 0.000 1.118 225 N CA 0.534 53.706 53.050 0.202 0.000 0.850 225 N CB 0.461 39.035 38.487 0.146 0.000 1.292 225 N HN 0.158 nan 8.380 nan 0.000 0.467 226 S N 2.304 118.066 115.700 0.103 0.000 2.569 226 S HA 0.165 4.635 4.470 0.000 0.000 0.274 226 S C -2.376 172.269 174.600 0.075 0.000 1.353 226 S CA -0.474 57.771 58.200 0.076 0.000 1.023 226 S CB 0.792 64.023 63.200 0.052 0.000 0.876 226 S HN 0.108 nan 8.310 nan 0.000 0.540 227 P HA 0.319 nan 4.420 nan 0.000 0.274 227 P C -1.177 176.130 177.300 0.013 0.000 1.231 227 P CA -0.116 62.963 63.100 -0.035 0.000 0.790 227 P CB 0.239 31.911 31.700 -0.048 0.000 0.951 228 Y N -0.344 119.891 120.300 -0.109 0.000 2.571 228 Y HA 0.771 5.321 4.550 0.000 0.000 0.341 228 Y C -1.509 174.336 175.900 -0.091 0.000 1.076 228 Y CA -1.377 56.645 58.100 -0.129 0.000 1.029 228 Y CB 1.116 39.473 38.460 -0.172 0.000 1.308 228 Y HN 0.115 nan 8.280 nan 0.000 0.461 229 I N 4.291 124.947 120.570 0.143 0.000 2.499 229 I HA 0.497 4.667 4.170 0.000 0.000 0.288 229 I C -1.185 175.021 176.117 0.149 0.000 1.048 229 I CA -0.802 60.536 61.300 0.063 0.000 1.062 229 I CB 2.124 40.129 38.000 0.009 0.000 1.238 229 I HN 0.623 nan 8.210 nan 0.000 0.426 230 I N 7.838 128.479 120.570 0.118 0.000 2.503 230 I HA 0.289 4.459 4.170 0.000 0.000 0.282 230 I C -2.434 173.717 176.117 0.057 0.000 1.059 230 I CA -1.829 59.545 61.300 0.122 0.000 1.081 230 I CB 2.378 40.437 38.000 0.099 0.000 1.210 230 I HN 0.228 nan 8.210 nan 0.000 0.450 231 P HA 0.139 nan 4.420 nan 0.000 0.271 231 P C -0.060 177.245 177.300 0.008 0.000 1.220 231 P CA 0.286 63.388 63.100 0.003 0.000 0.768 231 P CB 1.391 33.094 31.700 0.006 0.000 0.848 232 G N 1.778 110.566 108.800 -0.020 0.000 3.075 232 G HA2 0.375 4.335 3.960 0.000 0.000 0.253 232 G HA3 0.375 4.335 3.960 0.000 0.000 0.253 232 G C 0.924 175.804 174.900 -0.033 0.000 1.353 232 G CA -0.856 44.228 45.100 -0.026 0.000 1.051 232 G HN 0.359 nan 8.290 nan 0.000 0.553 233 L N -0.606 120.593 121.223 -0.040 0.000 2.191 233 L HA -0.016 4.324 4.340 0.000 0.000 0.212 233 L C 2.099 178.950 176.870 -0.032 0.000 1.103 233 L CA 1.156 55.973 54.840 -0.039 0.000 0.769 233 L CB -0.027 42.005 42.059 -0.045 0.000 0.908 233 L HN 0.394 nan 8.230 nan 0.000 0.438 234 Q N -2.301 117.480 119.800 -0.032 0.000 1.982 234 Q HA 0.386 4.726 4.340 0.000 0.000 0.208 234 Q C -0.196 175.789 176.000 -0.026 0.000 0.751 234 Q CA 0.391 56.179 55.803 -0.024 0.000 0.914 234 Q CB 2.010 30.737 28.738 -0.019 0.000 1.207 234 Q HN 0.317 nan 8.270 nan 0.000 0.433 235 A N -0.007 122.791 122.820 -0.036 0.000 2.581 235 A HA 0.746 5.066 4.320 0.000 0.000 0.290 235 A C -1.277 176.276 177.584 -0.053 0.000 1.119 235 A CA -0.440 51.574 52.037 -0.040 0.000 0.670 235 A CB 1.334 20.323 19.000 -0.018 0.000 1.280 235 A HN -0.076 nan 8.150 nan 0.000 0.425 236 V N 0.474 120.351 119.914 -0.061 0.000 2.628 236 V HA 0.611 4.731 4.120 0.000 0.000 0.306 236 V C -0.096 175.977 176.094 -0.035 0.000 1.045 236 V CA -0.409 61.852 62.300 -0.066 0.000 0.905 236 V CB 1.935 33.685 31.823 -0.123 0.000 0.997 236 V HN 0.873 nan 8.190 nan 0.000 0.436 237 T N 5.806 120.346 114.554 -0.022 0.000 2.733 237 T HA 0.491 4.841 4.350 0.000 0.000 0.294 237 T C -0.476 174.187 174.700 -0.061 0.000 0.956 237 T CA -0.270 61.822 62.100 -0.013 0.000 0.987 237 T CB 0.557 69.441 68.868 0.025 0.000 0.920 237 T HN 0.187 nan 8.240 nan 0.000 0.470 238 L N 3.795 124.961 121.223 -0.095 0.000 2.276 238 L HA 0.726 5.066 4.340 0.000 0.000 0.286 238 L C 0.740 177.411 176.870 -0.331 0.000 1.061 238 L CA 0.263 54.985 54.840 -0.197 0.000 0.807 238 L CB 0.933 42.911 42.059 -0.135 0.000 1.177 238 L HN 0.818 nan 8.230 nan 0.000 0.429 239 G N 0.850 109.235 108.800 -0.692 0.000 2.725 239 G HA2 0.638 4.599 3.960 0.000 0.000 0.288 239 G HA3 0.638 4.599 3.960 0.000 0.000 0.288 239 G C -0.416 173.957 174.900 -0.879 0.000 1.399 239 G CA -0.180 44.293 45.100 -1.044 0.000 0.859 239 G HN 0.772 nan 8.290 nan 0.000 0.479 240 G N -0.818 107.720 108.800 -0.436 0.000 4.154 240 G HA2 0.522 4.482 3.960 0.000 0.000 0.228 240 G HA3 0.522 4.482 3.960 0.000 0.000 0.228 240 G C -0.242 174.719 174.900 0.102 0.000 2.157 240 G CA 0.895 45.958 45.100 -0.062 0.000 1.088 240 G HN 1.765 nan 8.290 nan 0.000 0.506 241 T N -2.157 112.513 114.554 0.194 0.000 3.012 241 T HA 0.695 5.045 4.350 0.000 0.000 0.330 241 T C -1.954 172.922 174.700 0.293 0.000 1.321 241 T CA -0.915 61.310 62.100 0.208 0.000 1.067 241 T CB 2.364 71.312 68.868 0.134 0.000 1.235 241 T HN 1.155 nan 8.240 nan 0.000 0.479 242 F N 2.688 122.705 119.950 0.111 0.000 3.228 242 F HA 0.454 4.981 4.527 0.000 0.000 0.390 242 F C -1.036 174.780 175.800 0.027 0.000 1.235 242 F CA -0.878 57.165 58.000 0.071 0.000 1.236 242 F CB 1.495 40.546 39.000 0.085 0.000 1.855 242 F HN 0.723 nan 8.300 nan 0.000 0.647 243 Q N 4.457 124.447 119.800 0.316 0.000 2.430 243 Q HA 0.514 4.854 4.340 0.000 0.000 0.245 243 Q C -0.488 175.613 176.000 0.167 0.000 1.021 243 Q CA -0.748 55.184 55.803 0.215 0.000 0.867 243 Q CB 2.230 31.046 28.738 0.130 0.000 1.210 243 Q HN 0.348 nan 8.270 nan 0.000 0.487 244 V N 2.033 122.060 119.914 0.189 0.000 2.572 244 V HA 0.293 4.413 4.120 0.000 0.000 0.291 244 V C 1.428 177.527 176.094 0.009 0.000 1.039 244 V CA 1.152 63.512 62.300 0.100 0.000 1.055 244 V CB 0.552 32.435 31.823 0.100 0.000 0.969 244 V HN 1.114 nan 8.190 nan 0.000 0.482 245 G N 3.905 112.651 108.800 -0.091 0.000 2.241 245 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 245 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 245 G C 0.415 175.256 174.900 -0.098 0.000 0.998 245 G CA 0.198 45.253 45.100 -0.076 0.000 0.621 245 G HN 0.777 nan 8.290 nan 0.000 0.519 246 N N 0.197 118.845 118.700 -0.088 0.000 2.442 246 N HA 0.280 5.020 4.740 0.000 0.000 0.265 246 N C 0.369 175.810 175.510 -0.116 0.000 1.138 246 N CA -0.375 52.676 53.050 0.002 0.000 0.956 246 N CB 0.206 38.746 38.487 0.087 0.000 1.067 246 N HN 0.377 nan 8.380 nan 0.000 0.474 247 W N 1.936 123.216 121.300 -0.034 0.000 3.132 247 W HA 0.225 4.885 4.660 0.000 0.000 0.364 247 W C 0.488 177.075 176.519 0.112 0.000 1.129 247 W CA -0.665 56.534 57.345 -0.243 0.000 1.815 247 W CB -0.013 29.292 29.460 -0.258 0.000 1.099 247 W HN 0.511 nan 8.180 nan 0.000 0.605 248 N N 2.308 121.252 118.700 0.407 0.000 2.438 248 N HA -0.085 4.655 4.740 0.000 0.000 0.267 248 N C 0.875 176.684 175.510 0.499 0.000 1.222 248 N CA 0.663 53.938 53.050 0.374 0.000 0.930 248 N CB 0.675 39.302 38.487 0.233 0.000 1.083 248 N HN 0.440 nan 8.380 nan 0.000 0.476 249 E N 3.781 124.271 120.200 0.483 0.000 2.419 249 E HA 0.115 4.465 4.350 0.000 0.000 0.190 249 E C -0.117 176.575 176.600 0.153 0.000 1.040 249 E CA -0.215 56.395 56.400 0.351 0.000 0.900 249 E CB 0.083 30.054 29.700 0.452 0.000 1.054 249 E HN 0.375 nan 8.360 nan 0.000 0.462 250 I N 1.937 122.588 120.570 0.135 0.000 2.498 250 I HA 0.212 4.382 4.170 0.000 0.000 0.301 250 I C 0.250 176.398 176.117 0.052 0.000 0.984 250 I CA -0.995 60.352 61.300 0.079 0.000 1.204 250 I CB 1.114 39.159 38.000 0.075 0.000 1.362 250 I HN 0.092 nan 8.210 nan 0.000 0.471 251 N N 4.262 122.975 118.700 0.022 0.000 2.518 251 N HA 0.027 4.767 4.740 0.000 0.000 0.266 251 N C -0.206 175.322 175.510 0.030 0.000 1.196 251 N CA -0.053 53.009 53.050 0.021 0.000 0.947 251 N CB 0.714 39.199 38.487 -0.004 0.000 1.098 251 N HN 0.532 nan 8.380 nan 0.000 0.450 252 N N 2.463 121.193 118.700 0.050 0.000 2.430 252 N HA 0.185 4.925 4.740 0.000 0.000 0.292 252 N C 0.956 176.499 175.510 0.055 0.000 1.051 252 N CA -0.502 52.578 53.050 0.051 0.000 0.917 252 N CB 0.981 39.508 38.487 0.067 0.000 1.164 252 N HN 0.427 nan 8.380 nan 0.000 0.484 253 I N 1.824 122.407 120.570 0.021 0.000 2.127 253 I HA -0.284 3.886 4.170 0.000 0.000 0.241 253 I C 2.233 178.402 176.117 0.086 0.000 1.075 253 I CA 1.319 62.621 61.300 0.004 0.000 1.334 253 I CB -0.169 37.812 38.000 -0.032 0.000 1.040 253 I HN 0.731 nan 8.210 nan 0.000 0.405 254 Q N 0.659 120.503 119.800 0.074 0.000 2.077 254 Q HA -0.290 4.050 4.340 0.000 0.000 0.206 254 Q C 1.763 177.833 176.000 0.117 0.000 0.989 254 Q CA 2.296 58.153 55.803 0.089 0.000 0.853 254 Q CB 0.002 28.780 28.738 0.067 0.000 0.907 254 Q HN 0.448 nan 8.270 nan 0.000 0.418 255 D N -0.962 119.506 120.400 0.114 0.000 2.104 255 D HA -0.195 4.445 4.640 0.000 0.000 0.194 255 D C 1.732 178.120 176.300 0.147 0.000 0.994 255 D CA 1.710 55.778 54.000 0.112 0.000 0.830 255 D CB -0.516 40.342 40.800 0.097 0.000 0.959 255 D HN 0.524 nan 8.370 nan 0.000 0.452 256 H N 0.881 119.985 119.070 0.056 0.000 2.319 256 H HA -0.090 4.466 4.556 0.000 0.000 0.297 256 H C 1.692 177.093 175.328 0.121 0.000 1.097 256 H CA 2.064 58.156 56.048 0.073 0.000 1.285 256 H CB 0.095 29.878 29.762 0.034 0.000 1.368 256 H HN -0.001 nan 8.280 nan 0.000 0.495 257 N N -0.347 118.575 118.700 0.368 0.000 2.244 257 N HA -0.143 4.597 4.740 0.000 0.000 0.183 257 N C 2.153 177.769 175.510 0.177 0.000 1.016 257 N CA 1.731 54.954 53.050 0.289 0.000 0.866 257 N CB -0.604 38.016 38.487 0.222 0.000 0.980 257 N HN 0.663 nan 8.380 nan 0.000 0.430 258 T N -0.660 113.969 114.554 0.124 0.000 2.942 258 T HA 0.090 4.440 4.350 0.000 0.000 0.265 258 T C 2.050 176.776 174.700 0.043 0.000 1.062 258 T CA 0.297 62.447 62.100 0.083 0.000 1.139 258 T CB -0.201 68.709 68.868 0.069 0.000 0.883 258 T HN 0.077 nan 8.240 nan 0.000 0.468 259 I N -0.533 120.053 120.570 0.027 0.000 2.163 259 I HA -0.059 4.111 4.170 0.000 0.000 0.240 259 I C 2.589 178.663 176.117 -0.072 0.000 1.081 259 I CA 1.422 62.694 61.300 -0.047 0.000 1.353 259 I CB -0.561 37.403 38.000 -0.060 0.000 1.054 259 I HN 0.417 nan 8.210 nan 0.000 0.407 260 W N 2.685 123.868 121.300 -0.195 0.000 2.335 260 W HA -0.227 4.433 4.660 0.000 0.000 0.311 260 W C 2.201 178.675 176.519 -0.075 0.000 1.213 260 W CA 1.859 59.097 57.345 -0.178 0.000 1.274 260 W CB -0.145 29.159 29.460 -0.259 0.000 1.148 260 W HN 0.234 nan 8.180 nan 0.000 0.498 261 E N -0.601 119.645 120.200 0.077 0.000 2.150 261 E HA -0.114 4.236 4.350 0.000 0.000 0.193 261 E C 2.429 178.972 176.600 -0.095 0.000 0.985 261 E CA 1.157 57.567 56.400 0.018 0.000 0.814 261 E CB -0.735 29.032 29.700 0.111 0.000 0.752 261 E HN 0.316 nan 8.360 nan 0.000 0.466 262 G N 0.750 109.497 108.800 -0.088 0.000 2.402 262 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 262 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 262 G C 1.688 176.511 174.900 -0.128 0.000 1.162 262 G CA 0.804 45.859 45.100 -0.075 0.000 0.777 262 G HN 0.297 nan 8.290 nan 0.000 0.539 263 C N -0.410 118.747 119.300 -0.239 0.000 2.453 263 C HA -0.020 4.440 4.460 0.000 0.000 0.277 263 C C 2.994 177.798 174.990 -0.311 0.000 1.262 263 C CA 0.552 59.405 59.018 -0.275 0.000 1.718 263 C CB -1.197 26.323 27.740 -0.368 0.000 2.031 263 C HN 0.587 nan 8.230 nan 0.000 0.480 264 C N 0.919 119.920 119.300 -0.498 0.000 2.410 264 C HA -0.131 4.329 4.460 0.000 0.000 0.281 264 C C 2.963 177.859 174.990 -0.156 0.000 1.318 264 C CA 1.491 60.269 59.018 -0.401 0.000 1.776 264 C CB -1.521 25.926 27.740 -0.488 0.000 1.942 264 C HN 0.658 nan 8.230 nan 0.000 0.508 265 R N -0.437 119.997 120.500 -0.110 0.000 2.119 265 R HA -0.026 4.314 4.340 0.000 0.000 0.222 265 R C 1.981 178.290 176.300 0.016 0.000 1.088 265 R CA 1.177 57.262 56.100 -0.025 0.000 0.984 265 R CB -0.327 29.972 30.300 -0.002 0.000 0.884 265 R HN 0.497 nan 8.270 nan 0.000 0.447 266 L N 0.203 121.435 121.223 0.015 0.000 2.270 266 L HA 0.146 4.486 4.340 0.000 0.000 0.210 266 L C -0.269 176.651 176.870 0.083 0.000 1.104 266 L CA 1.451 56.343 54.840 0.087 0.000 0.804 266 L CB 0.453 42.537 42.059 0.041 0.000 0.937 266 L HN 0.015 nan 8.230 nan 0.000 0.450 267 E N -0.961 119.245 120.200 0.011 0.000 2.908 267 E HA 0.226 4.576 4.350 0.000 0.000 0.291 267 E C -2.131 174.476 176.600 0.011 0.000 1.154 267 E CA -1.557 54.858 56.400 0.025 0.000 0.784 267 E CB 1.271 30.980 29.700 0.015 0.000 1.500 267 E HN 0.019 nan 8.360 nan 0.000 0.382 268 P HA -0.156 nan 4.420 nan 0.000 0.222 268 P C 1.397 178.741 177.300 0.072 0.000 1.142 268 P CA 1.447 64.565 63.100 0.029 0.000 0.788 268 P CB 0.143 31.857 31.700 0.023 0.000 0.767 269 T N -3.763 110.869 114.554 0.131 0.000 2.995 269 T HA -0.054 4.296 4.350 0.000 0.000 0.269 269 T C 1.731 176.637 174.700 0.344 0.000 1.091 269 T CA 0.559 62.784 62.100 0.208 0.000 1.128 269 T CB -1.186 67.864 68.868 0.303 0.000 0.891 269 T HN 0.050 nan 8.240 nan 0.000 0.492 270 L N 1.447 122.811 121.223 0.235 0.000 2.261 270 L HA -0.102 4.238 4.340 0.000 0.000 0.216 270 L C 2.824 179.861 176.870 0.280 0.000 1.114 270 L CA 1.644 56.586 54.840 0.171 0.000 0.777 270 L CB -0.667 41.273 42.059 -0.198 0.000 0.910 270 L HN 0.499 nan 8.230 nan 0.000 0.440 271 K N -0.226 120.311 120.400 0.227 0.000 2.374 271 K HA -0.235 4.085 4.320 0.000 0.000 0.202 271 K C 0.391 177.152 176.600 0.269 0.000 1.044 271 K CA 1.973 58.415 56.287 0.259 0.000 0.933 271 K CB -0.127 32.465 32.500 0.154 0.000 0.745 271 K HN 0.410 nan 8.250 nan 0.000 0.474 272 D N 0.058 120.635 120.400 0.296 0.000 2.540 272 D HA 0.154 4.794 4.640 0.000 0.000 0.229 272 D C -0.421 176.106 176.300 0.378 0.000 1.250 272 D CA -0.061 54.096 54.000 0.262 0.000 0.817 272 D CB 0.941 41.821 40.800 0.134 0.000 1.060 272 D HN 0.331 nan 8.370 nan 0.000 0.508 273 A N 1.268 124.362 122.820 0.457 0.000 2.440 273 A HA 0.207 4.527 4.320 0.000 0.000 0.251 273 A C 0.461 178.218 177.584 0.287 0.000 1.089 273 A CA 0.047 52.310 52.037 0.376 0.000 0.779 273 A CB 0.508 19.675 19.000 0.278 0.000 1.022 273 A HN -0.077 nan 8.150 nan 0.000 0.492 274 K N 2.136 122.653 120.400 0.195 0.000 2.234 274 K HA 0.356 4.676 4.320 0.000 0.000 0.282 274 K C -0.683 175.983 176.600 0.111 0.000 1.039 274 K CA 0.040 56.400 56.287 0.121 0.000 0.928 274 K CB 1.117 33.675 32.500 0.097 0.000 1.039 274 K HN 0.619 nan 8.250 nan 0.000 0.470 275 I N 3.670 124.280 120.570 0.066 0.000 2.416 275 I HA -0.066 4.104 4.170 0.000 0.000 0.288 275 I C 1.346 177.499 176.117 0.061 0.000 1.051 275 I CA -0.014 61.330 61.300 0.073 0.000 1.375 275 I CB 1.209 39.214 38.000 0.008 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.892 123.856 119.914 0.083 0.000 3.644 276 V HA 0.574 4.694 4.120 0.000 0.000 0.267 276 V C 0.530 176.672 176.094 0.080 0.000 1.277 276 V CA 0.726 63.070 62.300 0.073 0.000 1.096 276 V CB 0.169 32.039 31.823 0.078 0.000 0.828 276 V HN 0.836 nan 8.190 nan 0.000 0.446 277 G N -0.426 108.431 108.800 0.095 0.000 2.387 277 G HA2 0.517 4.477 3.960 0.000 0.000 0.294 277 G HA3 0.517 4.477 3.960 0.000 0.000 0.294 277 G C -1.891 172.959 174.900 -0.083 0.000 1.509 277 G CA -0.649 44.441 45.100 -0.016 0.000 0.806 277 G HN 0.239 nan 8.290 nan 0.000 0.546 278 E N -0.569 119.331 120.200 -0.501 0.000 2.317 278 E HA 0.640 4.990 4.350 0.000 0.000 0.270 278 E C -1.672 174.480 176.600 -0.745 0.000 0.885 278 E CA -0.680 55.540 56.400 -0.301 0.000 0.760 278 E CB 2.904 32.557 29.700 -0.078 0.000 1.227 278 E HN 0.465 nan 8.360 nan 0.000 0.434 279 Y N -0.544 119.761 120.300 0.008 0.000 2.597 279 Y HA 0.411 4.961 4.550 0.000 0.000 0.340 279 Y C 0.012 175.890 175.900 -0.036 0.000 1.097 279 Y CA -0.858 57.233 58.100 -0.015 0.000 1.037 279 Y CB 2.368 40.813 38.460 -0.025 0.000 1.305 279 Y HN 0.506 nan 8.280 nan 0.000 0.463 280 T N -0.974 113.623 114.554 0.071 0.000 2.900 280 T HA 0.936 5.286 4.350 0.000 0.000 0.295 280 T C -0.537 174.040 174.700 -0.205 0.000 1.044 280 T CA -0.478 61.584 62.100 -0.062 0.000 0.995 280 T CB 1.937 70.751 68.868 -0.090 0.000 1.072 280 T HN 1.184 nan 8.240 nan 0.000 0.473 281 G N 1.063 109.652 108.800 -0.352 0.000 2.692 281 G HA2 0.607 4.567 3.960 0.000 0.000 0.291 281 G HA3 0.607 4.567 3.960 0.000 0.000 0.291 281 G C -1.873 172.634 174.900 -0.656 0.000 1.423 281 G CA -0.870 43.935 45.100 -0.491 0.000 0.843 281 G HN 0.561 nan 8.290 nan 0.000 0.486 282 F N 1.189 121.041 119.950 -0.163 0.000 2.361 282 F HA 0.494 5.021 4.527 0.000 0.000 0.364 282 F C 1.134 176.706 175.800 -0.381 0.000 1.120 282 F CA -0.889 56.896 58.000 -0.359 0.000 1.102 282 F CB 1.371 40.040 39.000 -0.551 0.000 1.183 282 F HN 0.078 nan 8.300 nan 0.000 0.476 283 R N 4.677 125.031 120.500 -0.243 0.000 2.401 283 R HA 0.179 4.519 4.340 0.000 0.000 0.299 283 R C -2.313 173.849 176.300 -0.230 0.000 1.064 283 R CA -1.534 54.407 56.100 -0.266 0.000 1.000 283 R CB 0.122 30.174 30.300 -0.414 0.000 0.973 283 R HN 0.288 nan 8.270 nan 0.000 0.438 284 P HA 0.015 nan 4.420 nan 0.000 0.263 284 P C -0.331 176.933 177.300 -0.059 0.000 1.601 284 P CA 0.015 63.037 63.100 -0.130 0.000 1.161 284 P CB 0.376 32.048 31.700 -0.047 0.000 1.730 285 V N 5.076 124.958 119.914 -0.053 0.000 2.614 285 V HA 0.287 4.407 4.120 0.000 0.000 0.291 285 V C 0.932 177.065 176.094 0.065 0.000 1.049 285 V CA 0.247 62.572 62.300 0.042 0.000 1.038 285 V CB 0.256 32.121 31.823 0.070 0.000 0.980 285 V HN 0.532 nan 8.190 nan 0.000 0.481 286 R N 3.818 124.376 120.500 0.097 0.000 2.644 286 R HA 0.309 4.649 4.340 0.000 0.000 0.257 286 R C -2.380 173.982 176.300 0.104 0.000 1.082 286 R CA -1.078 55.073 56.100 0.085 0.000 0.927 286 R CB 2.174 32.513 30.300 0.065 0.000 1.258 286 R HN 0.414 nan 8.270 nan 0.000 0.459 287 P HA -0.133 nan 4.420 nan 0.000 0.217 287 P C -0.697 176.658 177.300 0.091 0.000 1.148 287 P CA 1.267 64.411 63.100 0.074 0.000 0.828 287 P CB 0.315 32.040 31.700 0.042 0.000 0.783 288 Q N -2.434 117.411 119.800 0.075 0.000 2.462 288 Q HA 0.396 4.736 4.340 0.000 0.000 0.285 288 Q C -1.262 174.765 176.000 0.045 0.000 1.035 288 Q CA -1.069 54.785 55.803 0.084 0.000 0.799 288 Q CB 2.406 31.169 28.738 0.042 0.000 1.452 288 Q HN -0.344 nan 8.270 nan 0.000 0.404 289 V N 1.522 121.479 119.914 0.070 0.000 2.715 289 V HA 0.134 4.254 4.120 0.000 0.000 0.299 289 V C 0.162 176.159 176.094 -0.161 0.000 1.054 289 V CA 0.163 62.405 62.300 -0.097 0.000 1.077 289 V CB 0.894 32.715 31.823 -0.003 0.000 0.972 289 V HN 0.562 nan 8.190 nan 0.000 0.484 290 R N 4.546 124.794 120.500 -0.420 0.000 2.204 290 R HA 0.510 4.850 4.340 0.000 0.000 0.341 290 R C -1.322 174.804 176.300 -0.289 0.000 1.035 290 R CA -0.587 55.250 56.100 -0.439 0.000 0.887 290 R CB 0.524 30.301 30.300 -0.872 0.000 1.114 290 R HN 0.472 nan 8.270 nan 0.000 0.473 291 L N 5.377 126.556 121.223 -0.073 0.000 2.529 291 L HA 0.437 4.777 4.340 0.000 0.000 0.260 291 L C -1.558 175.353 176.870 0.068 0.000 0.997 291 L CA -0.222 54.617 54.840 -0.002 0.000 0.885 291 L CB 1.094 43.123 42.059 -0.051 0.000 1.185 291 L HN 0.860 nan 8.230 nan 0.000 0.442 292 E N 3.182 123.434 120.200 0.087 0.000 2.396 292 E HA 0.422 4.772 4.350 0.000 0.000 0.280 292 E C -1.592 175.072 176.600 0.107 0.000 1.065 292 E CA -1.073 55.385 56.400 0.096 0.000 0.831 292 E CB 1.639 31.391 29.700 0.088 0.000 1.272 292 E HN 0.545 nan 8.360 nan 0.000 0.443 293 R N 0.722 121.259 120.500 0.062 0.000 2.560 293 R HA 0.344 4.684 4.340 0.000 0.000 0.270 293 R C -0.826 175.493 176.300 0.032 0.000 1.074 293 R CA -0.125 55.985 56.100 0.017 0.000 1.140 293 R CB 1.071 31.372 30.300 0.002 0.000 1.073 293 R HN 0.709 nan 8.270 nan 0.000 0.527 294 E N 2.184 122.369 120.200 -0.024 0.000 2.343 294 E HA 0.074 4.424 4.350 0.000 0.000 0.288 294 E C -1.615 174.944 176.600 -0.068 0.000 0.907 294 E CA -0.481 55.917 56.400 -0.003 0.000 0.792 294 E CB 1.334 31.100 29.700 0.111 0.000 1.275 294 E HN 0.591 nan 8.360 nan 0.000 0.402 295 Q N 3.872 123.636 119.800 -0.060 0.000 2.288 295 Q HA 0.372 4.712 4.340 0.000 0.000 0.258 295 Q C -0.421 175.507 176.000 -0.119 0.000 0.957 295 Q CA -0.084 55.668 55.803 -0.085 0.000 0.919 295 Q CB 1.424 30.118 28.738 -0.073 0.000 1.185 295 Q HN 0.454 nan 8.270 nan 0.000 0.408 296 L N 3.556 124.686 121.223 -0.155 0.000 2.313 296 L HA 0.528 4.868 4.340 0.000 0.000 0.283 296 L C -0.270 176.340 176.870 -0.434 0.000 1.013 296 L CA -0.581 54.078 54.840 -0.301 0.000 0.816 296 L CB 1.506 43.448 42.059 -0.196 0.000 1.236 296 L HN 0.509 nan 8.230 nan 0.000 0.419 297 R N 3.609 123.748 120.500 -0.603 0.000 2.494 297 R HA 0.593 4.933 4.340 0.000 0.000 0.305 297 R C -1.576 174.305 176.300 -0.700 0.000 0.959 297 R CA -0.493 55.327 56.100 -0.467 0.000 0.864 297 R CB 1.825 31.994 30.300 -0.219 0.000 1.159 297 R HN 0.299 nan 8.270 nan 0.000 0.446 298 F N 1.760 121.723 119.950 0.022 0.000 2.771 298 F HA 0.339 4.866 4.527 0.000 0.000 0.365 298 F C 1.086 176.896 175.800 0.016 0.000 1.169 298 F CA -0.305 57.710 58.000 0.025 0.000 1.093 298 F CB 1.654 40.675 39.000 0.034 0.000 1.363 298 F HN 0.883 nan 8.300 nan 0.000 0.496 299 G N 1.880 110.756 108.800 0.127 0.000 2.846 299 G HA2 -0.401 3.559 3.960 0.000 0.000 0.317 299 G HA3 -0.401 3.559 3.960 0.000 0.000 0.317 299 G C 1.250 176.178 174.900 0.048 0.000 1.210 299 G CA 0.782 45.928 45.100 0.078 0.000 0.972 299 G HN 0.693 nan 8.290 nan 0.000 0.567 300 S N 0.189 115.922 115.700 0.055 0.000 2.524 300 S HA 0.423 4.893 4.470 0.000 0.000 0.215 300 S C 1.125 175.751 174.600 0.043 0.000 0.986 300 S CA 1.304 59.526 58.200 0.036 0.000 0.911 300 S CB -0.211 63.006 63.200 0.028 0.000 0.805 300 S HN 1.389 nan 8.310 nan 0.000 0.501 301 S N 2.602 118.352 115.700 0.082 0.000 2.455 301 S HA 0.301 4.771 4.470 0.000 0.000 0.278 301 S C -0.467 174.177 174.600 0.074 0.000 1.216 301 S CA -0.451 57.811 58.200 0.104 0.000 1.055 301 S CB -0.242 63.074 63.200 0.194 0.000 0.939 301 S HN 0.396 nan 8.310 nan 0.000 0.494 302 N N 3.858 122.580 118.700 0.037 0.000 2.949 302 N HA 0.202 4.942 4.740 0.000 0.000 0.243 302 N C -0.501 175.016 175.510 0.011 0.000 1.113 302 N CA -0.173 52.878 53.050 0.002 0.000 0.980 302 N CB 1.169 39.645 38.487 -0.018 0.000 1.256 302 N HN 0.726 nan 8.380 nan 0.000 0.508 303 T N -1.240 113.338 114.554 0.040 0.000 2.795 303 T HA 0.390 4.740 4.350 0.000 0.000 0.282 303 T C 0.129 174.824 174.700 -0.009 0.000 0.980 303 T CA -0.809 61.317 62.100 0.044 0.000 1.012 303 T CB 1.727 70.666 68.868 0.119 0.000 0.936 303 T HN 0.035 nan 8.240 nan 0.000 0.457 304 E N 2.148 122.327 120.200 -0.035 0.000 2.319 304 E HA 0.515 4.865 4.350 0.000 0.000 0.268 304 E C -0.658 175.884 176.600 -0.098 0.000 1.050 304 E CA -0.660 55.698 56.400 -0.070 0.000 0.878 304 E CB 2.053 31.708 29.700 -0.074 0.000 1.066 304 E HN 0.526 nan 8.360 nan 0.000 0.406 305 V N 3.651 123.465 119.914 -0.167 0.000 2.623 305 V HA 0.392 4.512 4.120 0.000 0.000 0.304 305 V C -0.281 175.618 176.094 -0.325 0.000 1.054 305 V CA -0.627 61.491 62.300 -0.304 0.000 0.882 305 V CB 1.669 33.178 31.823 -0.523 0.000 1.002 305 V HN 0.476 nan 8.190 nan 0.000 0.424 306 I N 4.138 124.548 120.570 -0.267 0.000 2.406 306 I HA 0.500 4.670 4.170 0.000 0.000 0.290 306 I C -0.473 175.525 176.117 -0.198 0.000 0.999 306 I CA -0.584 60.614 61.300 -0.169 0.000 1.124 306 I CB 1.533 39.517 38.000 -0.026 0.000 1.289 306 I HN 0.643 nan 8.210 nan 0.000 0.441 307 H N 4.447 123.537 119.070 0.034 0.000 2.472 307 H HA 0.432 4.988 4.556 0.000 0.000 0.335 307 H C -0.179 175.176 175.328 0.044 0.000 1.136 307 H CA -0.472 55.634 56.048 0.097 0.000 1.264 307 H CB 1.049 30.873 29.762 0.103 0.000 1.486 307 H HN 0.417 nan 8.280 nan 0.000 0.517 308 N N 2.241 121.092 118.700 0.251 0.000 2.793 308 N HA 0.093 4.833 4.740 0.000 0.000 0.251 308 N C -2.037 173.667 175.510 0.324 0.000 1.308 308 N CA -0.579 52.568 53.050 0.161 0.000 0.781 308 N CB 0.264 38.832 38.487 0.136 0.000 1.439 308 N HN 0.622 nan 8.380 nan 0.000 0.562 309 Y N -0.689 119.633 120.300 0.035 0.000 2.713 309 Y HA 0.664 5.214 4.550 0.000 0.000 0.335 309 Y C 0.606 176.342 175.900 -0.274 0.000 1.222 309 Y CA -0.648 57.448 58.100 -0.007 0.000 1.061 309 Y CB 0.787 39.308 38.460 0.103 0.000 1.314 309 Y HN 0.306 nan 8.280 nan 0.000 0.453 310 G N 0.788 109.631 108.800 0.072 0.000 2.130 310 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 310 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 310 G C -0.169 174.593 174.900 -0.231 0.000 0.999 310 G CA 0.259 45.334 45.100 -0.042 0.000 0.686 310 G HN 1.096 nan 8.290 nan 0.000 0.515 311 H N 0.344 119.336 119.070 -0.131 0.000 2.562 311 H HA 0.394 4.950 4.556 0.000 0.000 0.272 311 H C 2.230 177.018 175.328 -0.901 0.000 1.019 311 H CA 1.400 57.166 56.048 -0.470 0.000 1.160 311 H CB -0.014 29.544 29.762 -0.340 0.000 1.334 311 H HN 1.275 nan 8.280 nan 0.000 0.611 312 G N 0.497 109.111 108.800 -0.312 0.000 2.594 312 G HA2 -0.372 3.588 3.960 0.000 0.000 0.297 312 G HA3 -0.372 3.588 3.960 0.000 0.000 0.297 312 G C 1.321 176.089 174.900 -0.219 0.000 1.273 312 G CA 0.113 45.116 45.100 -0.162 0.000 0.974 312 G HN 0.576 nan 8.290 nan 0.000 0.552 313 G N -0.580 108.222 108.800 0.003 0.000 3.379 313 G HA2 0.464 4.424 3.960 0.000 0.000 0.253 313 G HA3 0.464 4.424 3.960 0.000 0.000 0.253 313 G C 0.504 175.399 174.900 -0.009 0.000 1.262 313 G CA 1.243 46.343 45.100 0.001 0.000 0.959 313 G HN 1.443 nan 8.290 nan 0.000 0.524 314 Y N -3.742 116.472 120.300 -0.143 0.000 2.742 314 Y HA 0.441 4.991 4.550 0.000 0.000 0.248 314 Y C 1.521 177.368 175.900 -0.087 0.000 1.132 314 Y CA -1.118 56.849 58.100 -0.222 0.000 1.142 314 Y CB -0.166 38.034 38.460 -0.434 0.000 1.222 314 Y HN -0.069 nan 8.280 nan 0.000 0.575 315 G N 1.843 110.518 108.800 -0.209 0.000 2.459 315 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 315 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 315 G C 1.400 176.299 174.900 -0.001 0.000 1.183 315 G CA 1.561 46.577 45.100 -0.140 0.000 0.776 315 G HN 0.445 nan 8.290 nan 0.000 0.552 316 L N 0.288 121.521 121.223 0.017 0.000 2.017 316 L HA -0.107 4.233 4.340 0.000 0.000 0.208 316 L C 3.206 180.232 176.870 0.259 0.000 1.073 316 L CA 1.658 56.557 54.840 0.098 0.000 0.745 316 L CB -0.846 41.225 42.059 0.021 0.000 0.894 316 L HN 0.176 nan 8.230 nan 0.000 0.432 317 T N -0.514 114.073 114.554 0.054 0.000 2.822 317 T HA -0.206 4.144 4.350 0.000 0.000 0.270 317 T C 1.624 176.350 174.700 0.044 0.000 1.064 317 T CA 1.489 63.493 62.100 -0.160 0.000 1.131 317 T CB -0.026 68.500 68.868 -0.570 0.000 0.858 317 T HN 0.302 nan 8.240 nan 0.000 0.483 318 I N 0.288 120.973 120.570 0.193 0.000 4.338 318 I HA 0.079 4.249 4.170 0.000 0.000 0.329 318 I C 2.184 178.408 176.117 0.179 0.000 1.378 318 I CA -0.152 61.306 61.300 0.265 0.000 1.170 318 I CB 0.134 38.358 38.000 0.373 0.000 1.206 318 I HN 0.319 nan 8.210 nan 0.000 0.432 319 H N 0.761 119.890 119.070 0.098 0.000 2.325 319 H HA -0.347 4.209 4.556 0.000 0.000 0.293 319 H C 1.849 177.219 175.328 0.070 0.000 1.106 319 H CA 2.242 58.309 56.048 0.031 0.000 1.247 319 H CB -1.206 28.635 29.762 0.132 0.000 1.359 319 H HN 0.608 nan 8.280 nan 0.000 0.488 320 W N 2.913 123.760 121.300 -0.756 0.000 2.363 320 W HA -0.107 4.553 4.660 0.000 0.000 0.296 320 W C 2.604 178.950 176.519 -0.287 0.000 1.212 320 W CA 1.662 58.669 57.345 -0.563 0.000 1.260 320 W CB -0.407 28.640 29.460 -0.688 0.000 1.131 320 W HN 0.410 nan 8.180 nan 0.000 0.530 321 G N 0.512 109.260 108.800 -0.088 0.000 2.480 321 G HA2 -0.333 3.627 3.960 0.000 0.000 0.216 321 G HA3 -0.333 3.627 3.960 0.000 0.000 0.216 321 G C 1.507 176.018 174.900 -0.648 0.000 1.200 321 G CA 1.723 46.746 45.100 -0.128 0.000 0.782 321 G HN 0.319 nan 8.290 nan 0.000 0.554 322 C N 1.154 119.959 119.300 -0.826 0.000 2.401 322 C HA 0.035 4.495 4.460 0.000 0.000 0.276 322 C C 3.555 178.214 174.990 -0.551 0.000 1.233 322 C CA 0.958 59.436 59.018 -0.899 0.000 1.753 322 C CB -1.217 26.228 27.740 -0.491 0.000 2.029 322 C HN 0.586 nan 8.230 nan 0.000 0.478 323 A N 0.431 122.953 122.820 -0.497 0.000 1.883 323 A HA -0.129 4.191 4.320 0.000 0.000 0.217 323 A C 2.148 179.414 177.584 -0.531 0.000 1.186 323 A CA 1.645 53.378 52.037 -0.505 0.000 0.624 323 A CB -0.667 17.928 19.000 -0.675 0.000 0.822 323 A HN 0.628 nan 8.150 nan 0.000 0.444 324 L N -1.001 119.841 121.223 -0.636 0.000 2.042 324 L HA -0.231 4.109 4.340 0.000 0.000 0.210 324 L C 2.706 179.444 176.870 -0.220 0.000 1.076 324 L CA 1.860 56.443 54.840 -0.429 0.000 0.749 324 L CB -0.557 41.313 42.059 -0.315 0.000 0.893 324 L HN 0.485 nan 8.230 nan 0.000 0.432 325 E N 0.333 120.396 120.200 -0.228 0.000 2.038 325 E HA -0.199 4.151 4.350 0.000 0.000 0.195 325 E C 2.103 178.670 176.600 -0.056 0.000 1.000 325 E CA 1.633 57.978 56.400 -0.091 0.000 0.803 325 E CB -0.325 29.270 29.700 -0.175 0.000 0.750 325 E HN 0.168 nan 8.360 nan 0.000 0.448 326 V N 0.903 120.745 119.914 -0.119 0.000 2.392 326 V HA -0.318 3.802 4.120 0.000 0.000 0.249 326 V C 2.337 178.463 176.094 0.052 0.000 1.059 326 V CA 1.848 64.127 62.300 -0.035 0.000 1.051 326 V CB -1.039 30.740 31.823 -0.074 0.000 0.658 326 V HN 0.478 nan 8.190 nan 0.000 0.455 327 A N -0.008 122.809 122.820 -0.004 0.000 1.865 327 A HA -0.314 4.006 4.320 0.000 0.000 0.217 327 A C 2.334 180.084 177.584 0.277 0.000 1.191 327 A CA 2.403 54.507 52.037 0.113 0.000 0.623 327 A CB -0.581 18.369 19.000 -0.082 0.000 0.826 327 A HN 0.560 nan 8.150 nan 0.000 0.444 328 K N -0.131 120.356 120.400 0.146 0.000 2.020 328 K HA -0.184 4.136 4.320 0.000 0.000 0.212 328 K C 1.958 178.654 176.600 0.161 0.000 1.050 328 K CA 1.952 58.335 56.287 0.161 0.000 0.929 328 K CB -0.469 32.095 32.500 0.106 0.000 0.714 328 K HN 0.489 nan 8.250 nan 0.000 0.443 329 L N -0.029 121.270 121.223 0.127 0.000 2.012 329 L HA -0.175 4.165 4.340 0.000 0.000 0.210 329 L C 2.598 179.525 176.870 0.095 0.000 1.073 329 L CA 1.473 56.367 54.840 0.090 0.000 0.748 329 L CB -0.753 41.350 42.059 0.073 0.000 0.891 329 L HN 0.227 nan 8.230 nan 0.000 0.431 330 F N 1.371 121.336 119.950 0.025 0.000 2.236 330 F HA -0.157 4.370 4.527 0.000 0.000 0.302 330 F C 2.087 177.813 175.800 -0.124 0.000 1.073 330 F CA 1.315 59.303 58.000 -0.019 0.000 1.336 330 F CB -0.392 38.640 39.000 0.053 0.000 1.040 330 F HN -0.022 nan 8.300 nan 0.000 0.507 331 G N 0.283 109.121 108.800 0.063 0.000 2.414 331 G HA2 -0.231 3.729 3.960 0.000 0.000 0.215 331 G HA3 -0.231 3.729 3.960 0.000 0.000 0.215 331 G C 1.721 176.493 174.900 -0.214 0.000 1.188 331 G CA 0.688 45.706 45.100 -0.137 0.000 0.783 331 G HN 0.327 nan 8.290 nan 0.000 0.537 332 K N 0.008 120.353 120.400 -0.093 0.000 2.074 332 K HA -0.075 4.245 4.320 0.000 0.000 0.209 332 K C 2.548 179.044 176.600 -0.174 0.000 1.048 332 K CA 1.162 57.390 56.287 -0.098 0.000 0.926 332 K CB -0.462 32.012 32.500 -0.044 0.000 0.713 332 K HN 0.194 nan 8.250 nan 0.000 0.444 333 V N 2.018 121.787 119.914 -0.242 0.000 2.287 333 V HA -0.256 3.864 4.120 0.000 0.000 0.248 333 V C 2.265 178.134 176.094 -0.376 0.000 1.053 333 V CA 1.645 63.768 62.300 -0.295 0.000 1.027 333 V CB -0.355 31.255 31.823 -0.354 0.000 0.646 333 V HN 0.305 nan 8.190 nan 0.000 0.447 334 L N 0.257 121.140 121.223 -0.566 0.000 2.083 334 L HA -0.225 4.115 4.340 0.000 0.000 0.209 334 L C 2.722 179.425 176.870 -0.279 0.000 1.083 334 L CA 2.218 56.764 54.840 -0.489 0.000 0.752 334 L CB -0.795 40.895 42.059 -0.616 0.000 0.899 334 L HN 0.606 nan 8.230 nan 0.000 0.433 335 E N 0.438 120.506 120.200 -0.220 0.000 2.110 335 E HA -0.259 4.091 4.350 0.000 0.000 0.193 335 E C 1.643 178.177 176.600 -0.110 0.000 0.988 335 E CA 1.331 57.652 56.400 -0.132 0.000 0.804 335 E CB -0.348 29.302 29.700 -0.084 0.000 0.745 335 E HN 0.546 nan 8.360 nan 0.000 0.458 336 E N 0.745 120.873 120.200 -0.120 0.000 2.265 336 E HA -0.162 4.188 4.350 0.000 0.000 0.196 336 E C 2.086 178.629 176.600 -0.095 0.000 0.996 336 E CA 0.764 57.106 56.400 -0.095 0.000 0.832 336 E CB -0.179 29.464 29.700 -0.095 0.000 0.756 336 E HN 0.272 nan 8.360 nan 0.000 0.491 337 R N 0.900 121.327 120.500 -0.122 0.000 2.317 337 R HA -0.016 4.324 4.340 0.000 0.000 0.208 337 R C -0.075 176.170 176.300 -0.091 0.000 0.914 337 R CA 0.266 56.301 56.100 -0.108 0.000 1.060 337 R CB 0.115 30.334 30.300 -0.136 0.000 1.015 337 R HN -0.013 nan 8.270 nan 0.000 0.498 338 N N 0.671 119.318 118.700 -0.088 0.000 2.741 338 N HA -0.206 4.534 4.740 0.000 0.000 0.250 338 N C -0.568 174.898 175.510 -0.074 0.000 1.115 338 N CA 1.459 54.468 53.050 -0.069 0.000 0.724 338 N CB -1.426 37.030 38.487 -0.052 0.000 1.090 338 N HN 0.385 nan 8.380 nan 0.000 0.558 339 L N 0.000 121.161 121.223 -0.103 0.000 2.949 339 L HA 0.000 4.340 4.340 0.000 0.000 0.249 339 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 339 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502