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 1u1e_1_D DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.558 174.600 -0.071 0.000 1.055 4 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 4 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 5 D N 1.834 122.185 120.400 -0.081 0.000 2.354 5 D HA 0.139 4.779 4.640 0.000 0.000 0.209 5 D C 1.112 177.290 176.300 -0.203 0.000 1.015 5 D CA 1.101 55.028 54.000 -0.122 0.000 0.867 5 D CB 0.607 41.354 40.800 -0.088 0.000 0.933 5 D HN 0.548 nan 8.370 nan 0.000 0.520 6 V N -2.956 116.851 119.914 -0.178 0.000 3.103 6 V HA 0.429 4.549 4.120 0.000 0.000 0.318 6 V C 0.974 176.948 176.094 -0.199 0.000 1.114 6 V CA -0.884 61.281 62.300 -0.225 0.000 1.020 6 V CB 1.195 32.962 31.823 -0.093 0.000 1.085 6 V HN -0.155 nan 8.190 nan 0.000 0.446 7 F N -0.506 119.398 119.950 -0.078 0.000 2.335 7 F HA 0.077 4.604 4.527 0.000 0.000 0.296 7 F C 2.097 177.663 175.800 -0.391 0.000 1.091 7 F CA 1.760 59.620 58.000 -0.233 0.000 1.399 7 F CB 0.166 39.005 39.000 -0.268 0.000 1.067 7 F HN 0.702 nan 8.300 nan 0.000 0.520 8 H N -1.656 117.472 119.070 0.096 0.000 2.521 8 H HA 0.190 4.746 4.556 0.000 0.000 0.267 8 H C 1.918 177.257 175.328 0.018 0.000 0.963 8 H CA 0.305 56.372 56.048 0.032 0.000 1.175 8 H CB -0.019 29.704 29.762 -0.065 0.000 1.450 8 H HN -0.021 nan 8.280 nan 0.000 0.472 9 L N -0.028 121.230 121.223 0.059 0.000 2.217 9 L HA 0.110 4.450 4.340 0.000 0.000 0.211 9 L C 0.924 177.912 176.870 0.196 0.000 1.107 9 L CA 0.854 55.746 54.840 0.087 0.000 0.783 9 L CB -0.403 41.655 42.059 -0.002 0.000 0.919 9 L HN 0.557 nan 8.230 nan 0.000 0.442 10 G N 1.360 110.226 108.800 0.111 0.000 2.324 10 G HA2 -0.253 3.707 3.960 0.000 0.000 0.292 10 G HA3 -0.253 3.707 3.960 0.000 0.000 0.292 10 G C -0.467 174.493 174.900 0.101 0.000 1.079 10 G CA -0.050 45.119 45.100 0.116 0.000 1.026 10 G HN 0.212 nan 8.290 nan 0.000 0.506 11 L N -0.105 121.143 121.223 0.042 0.000 2.393 11 L HA 0.820 5.160 4.340 0.000 0.000 0.260 11 L C 0.683 177.549 176.870 -0.007 0.000 1.002 11 L CA -0.627 54.227 54.840 0.022 0.000 0.818 11 L CB 2.525 44.599 42.059 0.025 0.000 1.369 11 L HN 0.386 nan 8.230 nan 0.000 0.412 12 T N -2.827 111.720 114.554 -0.010 0.000 2.952 12 T HA 0.334 4.684 4.350 0.000 0.000 0.286 12 T C 0.625 175.314 174.700 -0.020 0.000 1.024 12 T CA -0.851 61.236 62.100 -0.021 0.000 1.029 12 T CB 2.096 70.952 68.868 -0.020 0.000 1.094 12 T HN 0.527 nan 8.240 nan 0.000 0.515 13 K N 0.312 120.698 120.400 -0.023 0.000 2.147 13 K HA -0.117 4.203 4.320 0.000 0.000 0.205 13 K C 1.997 178.586 176.600 -0.019 0.000 1.049 13 K CA 1.281 57.555 56.287 -0.021 0.000 0.936 13 K CB -0.215 32.272 32.500 -0.022 0.000 0.722 13 K HN 0.603 nan 8.250 nan 0.000 0.446 14 N N 0.627 119.315 118.700 -0.019 0.000 2.270 14 N HA -0.109 4.631 4.740 0.000 0.000 0.181 14 N C 0.962 176.461 175.510 -0.019 0.000 1.016 14 N CA 1.087 54.127 53.050 -0.018 0.000 0.870 14 N CB 0.092 38.568 38.487 -0.018 0.000 0.979 14 N HN 0.139 nan 8.380 nan 0.000 0.431 15 D N -0.281 120.107 120.400 -0.019 0.000 2.221 15 D HA -0.099 4.541 4.640 0.000 0.000 0.204 15 D C 1.462 177.750 176.300 -0.020 0.000 0.982 15 D CA 0.620 54.607 54.000 -0.022 0.000 0.857 15 D CB 0.019 40.807 40.800 -0.019 0.000 0.934 15 D HN 0.254 nan 8.370 nan 0.000 0.475 16 L N 0.155 121.368 121.223 -0.017 0.000 2.341 16 L HA 0.038 4.378 4.340 0.000 0.000 0.214 16 L C 1.001 177.860 176.870 -0.018 0.000 1.115 16 L CA 0.637 55.467 54.840 -0.016 0.000 0.820 16 L CB -0.122 41.926 42.059 -0.018 0.000 0.944 16 L HN -0.006 nan 8.230 nan 0.000 0.452 17 Q N -0.458 119.331 119.800 -0.018 0.000 2.481 17 Q HA -0.267 4.073 4.340 0.000 0.000 0.272 17 Q C 0.990 176.979 176.000 -0.017 0.000 1.157 17 Q CA 0.434 56.227 55.803 -0.017 0.000 0.935 17 Q CB -1.921 26.808 28.738 -0.015 0.000 1.338 17 Q HN 0.655 nan 8.270 nan 0.000 0.494 18 G N -1.776 107.012 108.800 -0.020 0.000 2.136 18 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 18 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 18 G C 0.183 175.066 174.900 -0.028 0.000 0.989 18 G CA 0.313 45.400 45.100 -0.021 0.000 0.682 18 G HN 1.032 nan 8.290 nan 0.000 0.522 19 A N 0.116 122.917 122.820 -0.032 0.000 2.477 19 A HA 0.670 4.990 4.320 0.000 0.000 0.246 19 A C 1.498 179.044 177.584 -0.064 0.000 1.078 19 A CA 1.451 53.462 52.037 -0.043 0.000 0.770 19 A CB 0.340 19.316 19.000 -0.040 0.000 1.011 19 A HN 1.488 nan 8.150 nan 0.000 0.494 20 T N 0.619 115.127 114.554 -0.076 0.000 2.971 20 T HA 0.312 4.662 4.350 0.000 0.000 0.252 20 T C 0.341 174.940 174.700 -0.167 0.000 1.022 20 T CA 0.105 62.144 62.100 -0.103 0.000 0.980 20 T CB -0.281 68.545 68.868 -0.070 0.000 1.044 20 T HN 0.401 nan 8.240 nan 0.000 0.501 21 L N 1.641 122.775 121.223 -0.149 0.000 2.325 21 L HA 0.805 5.145 4.340 0.000 0.000 0.278 21 L C -1.102 175.657 176.870 -0.186 0.000 1.023 21 L CA -0.813 53.920 54.840 -0.180 0.000 0.811 21 L CB 1.727 43.723 42.059 -0.105 0.000 1.249 21 L HN 0.278 nan 8.230 nan 0.000 0.431 22 A N 5.285 127.960 122.820 -0.242 0.000 2.427 22 A HA 0.651 4.971 4.320 0.000 0.000 0.298 22 A C -1.146 176.410 177.584 -0.048 0.000 1.036 22 A CA -0.470 51.481 52.037 -0.143 0.000 0.701 22 A CB 1.005 19.898 19.000 -0.178 0.000 1.250 22 A HN 0.603 nan 8.150 nan 0.000 0.412 23 I N 2.411 122.986 120.570 0.008 0.000 2.371 23 I HA 0.368 4.538 4.170 0.000 0.000 0.290 23 I C -0.029 176.135 176.117 0.079 0.000 1.028 23 I CA -0.459 60.866 61.300 0.040 0.000 1.345 23 I CB 1.673 39.686 38.000 0.022 0.000 1.407 23 I HN 0.436 nan 8.210 nan 0.000 0.501 24 V N 5.882 125.860 119.914 0.106 0.000 2.289 24 V HA 0.518 4.638 4.120 0.000 0.000 0.272 24 V C -2.500 173.644 176.094 0.083 0.000 1.026 24 V CA -1.895 60.480 62.300 0.124 0.000 0.807 24 V CB 0.306 32.243 31.823 0.190 0.000 1.044 24 V HN 0.462 nan 8.190 nan 0.000 0.443 25 P HA 0.339 nan 4.420 nan 0.000 0.278 25 P C 0.926 178.251 177.300 0.041 0.000 1.266 25 P CA 0.164 63.287 63.100 0.039 0.000 0.807 25 P CB 1.889 33.600 31.700 0.019 0.000 1.094 26 G N 0.004 108.818 108.800 0.023 0.000 2.408 26 G HA2 -0.075 3.885 3.960 0.000 0.000 0.213 26 G HA3 -0.075 3.885 3.960 0.000 0.000 0.213 26 G C 0.154 175.052 174.900 -0.004 0.000 1.177 26 G CA 0.397 45.505 45.100 0.013 0.000 0.802 26 G HN 0.589 nan 8.290 nan 0.000 0.533 27 D N 0.756 121.150 120.400 -0.011 0.000 2.343 27 D HA 0.252 4.892 4.640 0.000 0.000 0.255 27 D C -0.929 175.359 176.300 -0.021 0.000 1.187 27 D CA -1.988 51.996 54.000 -0.025 0.000 0.875 27 D CB 1.838 42.619 40.800 -0.031 0.000 1.136 27 D HN 0.019 nan 8.370 nan 0.000 0.469 28 P HA -0.070 nan 4.420 nan 0.000 0.226 28 P C 0.164 177.451 177.300 -0.023 0.000 1.153 28 P CA 0.770 63.866 63.100 -0.006 0.000 0.777 28 P CB 0.357 32.050 31.700 -0.011 0.000 0.794 29 D N -0.865 119.511 120.400 -0.040 0.000 2.347 29 D HA -0.004 4.636 4.640 0.000 0.000 0.213 29 D C 2.037 178.281 176.300 -0.094 0.000 0.985 29 D CA 0.403 54.366 54.000 -0.061 0.000 0.879 29 D CB -0.302 40.468 40.800 -0.049 0.000 0.919 29 D HN 0.050 nan 8.370 nan 0.000 0.526 30 R N 0.086 120.538 120.500 -0.080 0.000 2.276 30 R HA 0.032 4.372 4.340 0.000 0.000 0.196 30 R C 1.279 177.501 176.300 -0.130 0.000 0.961 30 R CA 0.183 56.229 56.100 -0.091 0.000 1.024 30 R CB 0.272 30.540 30.300 -0.052 0.000 0.940 30 R HN 0.077 nan 8.270 nan 0.000 0.480 31 V N 0.543 120.369 119.914 -0.146 0.000 2.427 31 V HA -0.213 3.907 4.120 0.000 0.000 0.248 31 V C 2.082 177.901 176.094 -0.459 0.000 1.051 31 V CA 1.883 64.072 62.300 -0.185 0.000 1.048 31 V CB -0.354 31.430 31.823 -0.064 0.000 0.666 31 V HN 0.390 nan 8.190 nan 0.000 0.456 32 E N 0.069 119.868 120.200 -0.669 0.000 2.106 32 E HA -0.197 4.153 4.350 0.000 0.000 0.192 32 E C 2.297 178.582 176.600 -0.526 0.000 0.984 32 E CA 0.958 56.767 56.400 -0.985 0.000 0.806 32 E CB 0.018 29.212 29.700 -0.843 0.000 0.750 32 E HN 0.538 nan 8.360 nan 0.000 0.458 33 K N 0.114 120.326 120.400 -0.314 0.000 2.057 33 K HA -0.140 4.180 4.320 0.000 0.000 0.207 33 K C 2.121 178.632 176.600 -0.149 0.000 1.049 33 K CA 1.351 57.524 56.287 -0.190 0.000 0.931 33 K CB -0.091 32.331 32.500 -0.129 0.000 0.714 33 K HN 0.212 nan 8.250 nan 0.000 0.440 34 I N 0.679 121.166 120.570 -0.139 0.000 2.353 34 I HA -0.199 3.971 4.170 0.000 0.000 0.248 34 I C 2.415 178.488 176.117 -0.074 0.000 1.119 34 I CA 0.903 62.153 61.300 -0.085 0.000 1.417 34 I CB -0.275 37.692 38.000 -0.055 0.000 1.078 34 I HN 0.089 nan 8.210 nan 0.000 0.421 35 A N 0.721 123.474 122.820 -0.111 0.000 2.015 35 A HA -0.028 4.292 4.320 0.000 0.000 0.219 35 A C 2.466 180.037 177.584 -0.023 0.000 1.163 35 A CA 1.537 53.556 52.037 -0.030 0.000 0.646 35 A CB -0.648 18.367 19.000 0.025 0.000 0.806 35 A HN 0.409 nan 8.150 nan 0.000 0.448 36 A N -1.014 121.747 122.820 -0.099 0.000 2.119 36 A HA 0.159 4.479 4.320 0.000 0.000 0.217 36 A C 1.884 179.449 177.584 -0.032 0.000 1.153 36 A CA 1.096 53.097 52.037 -0.059 0.000 0.692 36 A CB -0.374 18.566 19.000 -0.100 0.000 0.799 36 A HN 0.395 nan 8.150 nan 0.000 0.458 37 L N -0.872 120.328 121.223 -0.038 0.000 2.291 37 L HA 0.100 4.440 4.340 0.000 0.000 0.214 37 L C 1.187 178.049 176.870 -0.013 0.000 1.120 37 L CA 0.947 55.770 54.840 -0.028 0.000 0.799 37 L CB -0.218 41.820 42.059 -0.035 0.000 0.925 37 L HN 0.394 nan 8.230 nan 0.000 0.446 38 M N -1.660 117.940 119.600 -0.001 0.000 2.753 38 M HA 0.254 4.734 4.480 0.000 0.000 0.299 38 M C -0.489 175.825 176.300 0.023 0.000 1.219 38 M CA -0.914 54.392 55.300 0.010 0.000 0.900 38 M CB 0.887 33.497 32.600 0.016 0.000 1.628 38 M HN -0.211 nan 8.290 nan 0.000 0.502 39 D N 1.619 122.032 120.400 0.022 0.000 2.345 39 D HA 0.130 4.770 4.640 0.000 0.000 0.247 39 D C -0.479 175.846 176.300 0.040 0.000 1.108 39 D CA 0.209 54.224 54.000 0.026 0.000 0.894 39 D CB 0.617 41.427 40.800 0.016 0.000 1.203 39 D HN 0.437 nan 8.370 nan 0.000 0.430 40 K N 0.283 120.711 120.400 0.046 0.000 4.361 40 K HA -0.136 4.184 4.320 0.000 0.000 0.294 40 K C -2.573 174.083 176.600 0.093 0.000 0.970 40 K CA -0.056 56.264 56.287 0.055 0.000 0.913 40 K CB -0.994 31.524 32.500 0.032 0.000 1.583 40 K HN 0.283 nan 8.250 nan 0.000 0.438 41 P HA 0.181 nan 4.420 nan 0.000 0.281 41 P C -0.682 176.782 177.300 0.273 0.000 1.286 41 P CA -0.386 62.900 63.100 0.310 0.000 0.772 41 P CB 1.177 33.092 31.700 0.358 0.000 0.862 42 V N 4.142 124.114 119.914 0.096 0.000 2.531 42 V HA 0.331 4.451 4.120 0.000 0.000 0.301 42 V C 0.324 175.943 176.094 -0.793 0.000 1.034 42 V CA -0.916 61.210 62.300 -0.290 0.000 0.865 42 V CB 2.082 33.809 31.823 -0.160 0.000 0.995 42 V HN 0.393 nan 8.190 nan 0.000 0.424 43 K N 3.124 122.686 120.400 -1.397 0.000 2.322 43 K HA 0.449 4.769 4.320 0.000 0.000 0.283 43 K C 0.034 176.242 176.600 -0.654 0.000 1.042 43 K CA -0.207 55.153 56.287 -1.546 0.000 0.958 43 K CB 0.890 32.629 32.500 -1.268 0.000 0.984 43 K HN 0.634 nan 8.250 nan 0.000 0.473 44 L N 2.551 123.503 121.223 -0.453 0.000 2.356 44 L HA 0.340 4.680 4.340 0.000 0.000 0.193 44 L C 0.265 177.049 176.870 -0.143 0.000 1.087 44 L CA 0.144 54.855 54.840 -0.214 0.000 0.817 44 L CB 0.408 42.399 42.059 -0.114 0.000 1.035 44 L HN 0.707 nan 8.230 nan 0.000 0.482 45 A N -1.261 121.497 122.820 -0.103 0.000 2.594 45 A HA 0.658 4.978 4.320 0.000 0.000 0.295 45 A C -1.061 176.478 177.584 -0.075 0.000 1.071 45 A CA -0.266 51.719 52.037 -0.087 0.000 0.685 45 A CB 1.819 20.835 19.000 0.027 0.000 1.285 45 A HN -0.125 nan 8.150 nan 0.000 0.405 46 S N 0.553 116.117 115.700 -0.227 0.000 2.524 46 S HA 0.559 5.029 4.470 0.000 0.000 0.227 46 S C -1.486 172.953 174.600 -0.268 0.000 1.304 46 S CA -0.235 57.889 58.200 -0.128 0.000 1.185 46 S CB -0.146 63.024 63.200 -0.050 0.000 1.104 46 S HN 0.724 nan 8.310 nan 0.000 0.475 47 H N 2.303 121.468 119.070 0.159 0.000 2.589 47 H HA 0.619 5.175 4.556 0.000 0.000 0.351 47 H C 0.595 176.040 175.328 0.195 0.000 1.074 47 H CA -0.781 55.368 56.048 0.169 0.000 1.203 47 H CB 1.192 31.069 29.762 0.192 0.000 1.558 47 H HN 0.620 nan 8.280 nan 0.000 0.522 48 R N 0.708 121.343 120.500 0.224 0.000 3.934 48 R HA -0.248 4.092 4.340 0.000 0.000 0.384 48 R C 1.025 177.264 176.300 -0.101 0.000 0.241 48 R CA 1.905 58.040 56.100 0.058 0.000 1.241 48 R CB -0.756 29.591 30.300 0.078 0.000 0.999 48 R HN 0.843 nan 8.270 nan 0.000 0.562 49 E N 1.726 121.683 120.200 -0.406 0.000 2.474 49 E HA 0.050 4.400 4.350 0.000 0.000 0.195 49 E C -0.123 176.229 176.600 -0.414 0.000 1.039 49 E CA 0.443 56.578 56.400 -0.442 0.000 0.881 49 E CB 0.245 29.629 29.700 -0.527 0.000 0.970 49 E HN 0.344 nan 8.360 nan 0.000 0.486 50 F N 2.069 122.072 119.950 0.088 0.000 2.350 50 F HA 0.330 4.857 4.527 0.000 0.000 0.365 50 F C 0.170 176.033 175.800 0.104 0.000 1.122 50 F CA -0.629 57.431 58.000 0.100 0.000 1.139 50 F CB 1.387 40.461 39.000 0.123 0.000 1.220 50 F HN -0.320 nan 8.300 nan 0.000 0.499 51 T N 1.838 116.535 114.554 0.239 0.000 2.779 51 T HA 0.483 4.833 4.350 0.000 0.000 0.280 51 T C -0.153 174.705 174.700 0.263 0.000 0.987 51 T CA -0.699 61.532 62.100 0.219 0.000 0.966 51 T CB 1.401 70.386 68.868 0.195 0.000 0.933 51 T HN 0.412 nan 8.240 nan 0.000 0.442 52 T N 2.971 117.673 114.554 0.246 0.000 2.824 52 T HA 0.509 4.859 4.350 0.000 0.000 0.282 52 T C -1.205 173.639 174.700 0.239 0.000 0.993 52 T CA -0.653 61.583 62.100 0.227 0.000 0.967 52 T CB 0.810 69.759 68.868 0.135 0.000 0.960 52 T HN 0.496 nan 8.240 nan 0.000 0.441 53 W N 1.924 123.239 121.300 0.026 0.000 2.785 53 W HA 0.595 5.255 4.660 0.000 0.000 0.333 53 W C 0.106 176.630 176.519 0.008 0.000 1.062 53 W CA -0.998 56.355 57.345 0.013 0.000 1.233 53 W CB 1.469 30.935 29.460 0.010 0.000 1.413 53 W HN 0.407 nan 8.180 nan 0.000 0.489 54 R N 2.150 122.734 120.500 0.141 0.000 2.474 54 R HA 0.877 5.217 4.340 0.000 0.000 0.295 54 R C -0.494 175.879 176.300 0.121 0.000 0.980 54 R CA -0.261 55.894 56.100 0.091 0.000 0.934 54 R CB 1.223 31.532 30.300 0.014 0.000 1.101 54 R HN 0.627 nan 8.270 nan 0.000 0.469 55 A N 2.617 125.492 122.820 0.091 0.000 2.567 55 A HA 0.466 4.786 4.320 0.000 0.000 0.289 55 A C -1.573 176.036 177.584 0.040 0.000 1.177 55 A CA -0.686 51.399 52.037 0.080 0.000 0.694 55 A CB 1.819 20.875 19.000 0.093 0.000 1.292 55 A HN 0.713 nan 8.150 nan 0.000 0.425 56 E N -0.321 119.898 120.200 0.032 0.000 2.224 56 E HA 0.555 4.905 4.350 0.000 0.000 0.265 56 E C -2.172 174.434 176.600 0.010 0.000 0.878 56 E CA -0.558 55.851 56.400 0.015 0.000 0.759 56 E CB 1.801 31.508 29.700 0.012 0.000 1.164 56 E HN 0.463 nan 8.360 nan 0.000 0.414 57 L N 4.553 125.777 121.223 0.002 0.000 2.343 57 L HA 0.352 4.692 4.340 0.000 0.000 0.278 57 L C -0.898 175.968 176.870 -0.007 0.000 0.996 57 L CA 0.041 54.879 54.840 -0.003 0.000 0.831 57 L CB 1.355 43.409 42.059 -0.007 0.000 1.232 57 L HN 0.619 nan 8.230 nan 0.000 0.413 58 D N 4.304 124.700 120.400 -0.006 0.000 2.837 58 D HA -0.189 4.451 4.640 0.000 0.000 0.230 58 D C 1.053 177.349 176.300 -0.006 0.000 1.152 58 D CA 1.736 55.731 54.000 -0.007 0.000 0.736 58 D CB -1.034 39.760 40.800 -0.010 0.000 1.084 58 D HN 1.207 nan 8.370 nan 0.000 0.429 59 G N -0.654 108.143 108.800 -0.004 0.000 2.137 59 G HA2 -0.342 3.618 3.960 0.000 0.000 0.237 59 G HA3 -0.342 3.618 3.960 0.000 0.000 0.237 59 G C 0.162 175.059 174.900 -0.006 0.000 1.002 59 G CA 0.604 45.702 45.100 -0.004 0.000 0.702 59 G HN 0.469 nan 8.290 nan 0.000 0.515 60 K N 0.706 121.103 120.400 -0.006 0.000 2.427 60 K HA 0.471 4.791 4.320 0.000 0.000 0.252 60 K C -2.680 173.915 176.600 -0.009 0.000 0.931 60 K CA -2.149 54.132 56.287 -0.009 0.000 0.793 60 K CB 3.098 35.590 32.500 -0.013 0.000 1.211 60 K HN -0.017 nan 8.250 nan 0.000 0.426 61 P HA 0.075 nan 4.420 nan 0.000 0.271 61 P C -0.741 176.551 177.300 -0.013 0.000 1.216 61 P CA -0.252 62.843 63.100 -0.008 0.000 0.771 61 P CB 0.844 32.537 31.700 -0.011 0.000 0.864 62 V N 4.923 124.836 119.914 -0.003 0.000 2.709 62 V HA 0.341 4.461 4.120 0.000 0.000 0.308 62 V C 0.257 176.359 176.094 0.012 0.000 1.062 62 V CA -0.784 61.512 62.300 -0.007 0.000 0.901 62 V CB 2.366 34.186 31.823 -0.005 0.000 1.003 62 V HN 0.410 nan 8.190 nan 0.000 0.425 63 I N 4.257 124.827 120.570 -0.000 0.000 2.428 63 I HA 0.498 4.668 4.170 0.000 0.000 0.296 63 I C -0.269 175.879 176.117 0.051 0.000 0.985 63 I CA -0.430 60.887 61.300 0.029 0.000 1.260 63 I CB 1.926 39.930 38.000 0.005 0.000 1.389 63 I HN 0.291 nan 8.210 nan 0.000 0.484 64 V N 5.485 125.461 119.914 0.104 0.000 2.407 64 V HA 0.391 4.511 4.120 0.000 0.000 0.291 64 V C -0.406 175.778 176.094 0.150 0.000 1.018 64 V CA -0.516 61.850 62.300 0.110 0.000 0.842 64 V CB 1.989 33.871 31.823 0.099 0.000 0.996 64 V HN 0.890 nan 8.190 nan 0.000 0.426 65 C N 4.972 124.356 119.300 0.140 0.000 2.535 65 C HA 0.720 5.180 4.460 0.000 0.000 0.319 65 C C 0.546 175.640 174.990 0.173 0.000 1.171 65 C CA -0.391 58.731 59.018 0.174 0.000 1.394 65 C CB 1.227 29.072 27.740 0.175 0.000 1.990 65 C HN 1.029 nan 8.230 nan 0.000 0.466 66 S N 3.417 119.228 115.700 0.185 0.000 2.548 66 S HA 0.317 4.787 4.470 0.000 0.000 0.277 66 S C 0.937 175.674 174.600 0.229 0.000 1.315 66 S CA 0.332 58.623 58.200 0.152 0.000 1.050 66 S CB 1.254 64.511 63.200 0.095 0.000 0.918 66 S HN 0.993 nan 8.310 nan 0.000 0.497 67 T N -0.293 114.358 114.554 0.162 0.000 3.037 67 T HA 0.500 4.850 4.350 0.000 0.000 0.252 67 T C 1.223 175.981 174.700 0.096 0.000 1.073 67 T CA 0.187 62.405 62.100 0.197 0.000 1.091 67 T CB -0.940 67.997 68.868 0.116 0.000 0.935 67 T HN 1.845 nan 8.240 nan 0.000 0.488 68 G N 1.500 110.297 108.800 -0.005 0.000 2.828 68 G HA2 -0.129 3.831 3.960 0.000 0.000 0.463 68 G HA3 -0.129 3.831 3.960 0.000 0.000 0.463 68 G C -0.580 174.300 174.900 -0.033 0.000 1.394 68 G CA -0.541 44.513 45.100 -0.077 0.000 0.862 68 G HN 0.631 nan 8.290 nan 0.000 0.540 69 I N 2.206 122.748 120.570 -0.047 0.000 2.416 69 I HA 0.511 4.681 4.170 0.000 0.000 0.288 69 I C 1.135 177.244 176.117 -0.014 0.000 1.051 69 I CA 1.227 62.512 61.300 -0.025 0.000 1.375 69 I CB 0.545 38.523 38.000 -0.037 0.000 1.407 69 I HN 1.982 nan 8.210 nan 0.000 0.516 70 G N 3.950 112.750 108.800 0.000 0.000 2.629 70 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 70 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 70 G C 0.529 175.432 174.900 0.004 0.000 1.232 70 G CA -0.483 44.618 45.100 0.002 0.000 0.803 70 G HN 0.909 nan 8.290 nan 0.000 0.638 71 G N 0.409 109.208 108.800 -0.001 0.000 2.446 71 G HA2 0.042 4.002 3.960 0.000 0.000 0.217 71 G HA3 0.042 4.002 3.960 0.000 0.000 0.217 71 G C 0.168 175.067 174.900 -0.001 0.000 1.168 71 G CA 2.164 47.259 45.100 -0.007 0.000 0.771 71 G HN 0.701 nan 8.290 nan 0.000 0.551 72 P HA -0.144 nan 4.420 nan 0.000 0.214 72 P C 2.426 179.750 177.300 0.039 0.000 1.163 72 P CA 2.503 65.602 63.100 -0.003 0.000 0.889 72 P CB -0.242 31.451 31.700 -0.012 0.000 0.790 73 S N -2.485 113.257 115.700 0.071 0.000 2.436 73 S HA -0.065 4.405 4.470 0.000 0.000 0.228 73 S C 1.893 176.634 174.600 0.235 0.000 1.014 73 S CA 1.424 59.744 58.200 0.200 0.000 0.950 73 S CB -1.802 61.476 63.200 0.130 0.000 0.784 73 S HN 0.082 nan 8.310 nan 0.000 0.504 74 T N 3.194 117.812 114.554 0.107 0.000 2.746 74 T HA -0.117 4.233 4.350 0.000 0.000 0.267 74 T C 2.339 177.026 174.700 -0.021 0.000 1.039 74 T CA 1.847 63.976 62.100 0.048 0.000 1.142 74 T CB -0.696 68.169 68.868 -0.004 0.000 0.866 74 T HN 0.781 nan 8.240 nan 0.000 0.444 75 S N 1.297 116.991 115.700 -0.011 0.000 2.382 75 S HA -0.034 4.436 4.470 0.000 0.000 0.228 75 S C 2.084 176.688 174.600 0.006 0.000 1.027 75 S CA 0.782 58.980 58.200 -0.004 0.000 0.991 75 S CB -0.760 62.532 63.200 0.153 0.000 0.823 75 S HN 0.500 nan 8.310 nan 0.000 0.469 76 I N 2.233 122.794 120.570 -0.016 0.000 2.202 76 I HA -0.110 4.060 4.170 0.000 0.000 0.242 76 I C 3.123 179.125 176.117 -0.192 0.000 1.091 76 I CA 1.156 62.385 61.300 -0.118 0.000 1.368 76 I CB -0.697 37.151 38.000 -0.255 0.000 1.058 76 I HN 0.435 nan 8.210 nan 0.000 0.410 77 A N 0.357 123.061 122.820 -0.193 0.000 1.877 77 A HA -0.152 4.168 4.320 0.000 0.000 0.216 77 A C 2.421 179.971 177.584 -0.056 0.000 1.186 77 A CA 1.829 53.763 52.037 -0.171 0.000 0.620 77 A CB -0.989 18.036 19.000 0.041 0.000 0.822 77 A HN 0.235 nan 8.150 nan 0.000 0.443 78 V N 0.223 120.064 119.914 -0.122 0.000 2.358 78 V HA -0.219 3.901 4.120 0.000 0.000 0.246 78 V C 2.620 178.618 176.094 -0.159 0.000 1.047 78 V CA 2.397 64.509 62.300 -0.314 0.000 1.035 78 V CB -0.678 30.732 31.823 -0.689 0.000 0.658 78 V HN 0.797 nan 8.190 nan 0.000 0.452 79 E N 1.005 121.150 120.200 -0.092 0.000 2.051 79 E HA -0.249 4.101 4.350 0.000 0.000 0.192 79 E C 2.056 178.682 176.600 0.044 0.000 0.991 79 E CA 1.957 58.361 56.400 0.007 0.000 0.799 79 E CB -0.316 29.427 29.700 0.071 0.000 0.748 79 E HN 0.652 nan 8.360 nan 0.000 0.449 80 E N -0.325 119.888 120.200 0.021 0.000 2.152 80 E HA -0.069 4.281 4.350 0.000 0.000 0.192 80 E C 2.131 178.757 176.600 0.044 0.000 0.983 80 E CA 0.759 57.169 56.400 0.017 0.000 0.818 80 E CB -0.045 29.643 29.700 -0.020 0.000 0.758 80 E HN 0.309 nan 8.360 nan 0.000 0.467 81 L N 0.252 121.538 121.223 0.105 0.000 2.109 81 L HA -0.112 4.228 4.340 0.000 0.000 0.207 81 L C 2.464 179.443 176.870 0.182 0.000 1.086 81 L CA 0.832 55.771 54.840 0.165 0.000 0.760 81 L CB -0.253 41.994 42.059 0.314 0.000 0.910 81 L HN 0.136 nan 8.230 nan 0.000 0.437 82 A N -0.786 122.190 122.820 0.261 0.000 1.930 82 A HA -0.242 4.078 4.320 0.000 0.000 0.217 82 A C 2.201 179.842 177.584 0.095 0.000 1.175 82 A CA 1.362 53.525 52.037 0.210 0.000 0.627 82 A CB -0.403 18.721 19.000 0.207 0.000 0.815 82 A HN 0.439 nan 8.150 nan 0.000 0.443 83 Q N -0.729 119.110 119.800 0.065 0.000 2.170 83 Q HA -0.068 4.272 4.340 0.000 0.000 0.203 83 Q C 1.812 177.817 176.000 0.008 0.000 0.976 83 Q CA 1.239 57.056 55.803 0.023 0.000 0.858 83 Q CB -0.215 28.522 28.738 -0.002 0.000 0.907 83 Q HN 0.700 nan 8.270 nan 0.000 0.433 84 L N -1.902 119.329 121.223 0.015 0.000 2.418 84 L HA 0.066 4.406 4.340 0.000 0.000 0.218 84 L C 1.312 178.179 176.870 -0.005 0.000 1.125 84 L CA 0.753 55.593 54.840 -0.001 0.000 0.835 84 L CB 0.302 42.362 42.059 0.001 0.000 0.953 84 L HN 0.425 nan 8.230 nan 0.000 0.454 85 G N -0.810 107.992 108.800 0.003 0.000 2.273 85 G HA2 -0.136 3.824 3.960 0.000 0.000 0.162 85 G HA3 -0.136 3.824 3.960 0.000 0.000 0.162 85 G C 0.176 175.052 174.900 -0.039 0.000 1.006 85 G CA -0.745 44.348 45.100 -0.012 0.000 0.704 85 G HN 0.010 nan 8.290 nan 0.000 0.487 86 I N 1.570 122.102 120.570 -0.063 0.000 2.533 86 I HA 0.311 4.481 4.170 0.000 0.000 0.284 86 I C 1.301 177.307 176.117 -0.186 0.000 1.109 86 I CA 0.155 61.327 61.300 -0.213 0.000 1.412 86 I CB 1.000 38.760 38.000 -0.401 0.000 1.396 86 I HN 0.100 nan 8.210 nan 0.000 0.543 87 R N 3.021 123.397 120.500 -0.207 0.000 2.369 87 R HA 0.165 4.505 4.340 0.000 0.000 0.210 87 R C -0.007 176.242 176.300 -0.084 0.000 0.881 87 R CA 0.329 56.390 56.100 -0.064 0.000 1.031 87 R CB 0.312 30.600 30.300 -0.020 0.000 1.184 87 R HN 0.510 nan 8.270 nan 0.000 0.581 88 T N 1.757 116.151 114.554 -0.266 0.000 2.786 88 T HA 0.541 4.891 4.350 0.000 0.000 0.283 88 T C -0.828 173.648 174.700 -0.373 0.000 0.992 88 T CA -0.261 61.734 62.100 -0.174 0.000 0.954 88 T CB 0.915 69.723 68.868 -0.101 0.000 0.934 88 T HN -0.152 nan 8.240 nan 0.000 0.440 89 F N 2.911 122.859 119.950 -0.003 0.000 2.427 89 F HA 0.526 5.053 4.527 0.000 0.000 0.348 89 F C -0.172 175.626 175.800 -0.004 0.000 1.125 89 F CA -1.043 56.955 58.000 -0.004 0.000 0.989 89 F CB 1.167 40.160 39.000 -0.011 0.000 1.165 89 F HN 0.242 nan 8.300 nan 0.000 0.442 90 L N 4.502 125.803 121.223 0.130 0.000 2.294 90 L HA 0.518 4.858 4.340 0.000 0.000 0.283 90 L C -0.004 176.915 176.870 0.082 0.000 1.015 90 L CA -0.623 54.265 54.840 0.080 0.000 0.831 90 L CB 1.630 43.708 42.059 0.031 0.000 1.217 90 L HN 0.565 nan 8.230 nan 0.000 0.420 91 R N 4.037 124.580 120.500 0.072 0.000 2.297 91 R HA 0.486 4.826 4.340 0.000 0.000 0.308 91 R C -0.957 175.365 176.300 0.036 0.000 1.029 91 R CA -0.463 55.671 56.100 0.057 0.000 0.929 91 R CB 1.205 31.532 30.300 0.045 0.000 1.046 91 R HN 0.488 nan 8.270 nan 0.000 0.461 92 I N 4.253 124.842 120.570 0.032 0.000 2.418 92 I HA 0.526 4.696 4.170 0.000 0.000 0.287 92 I C -0.656 175.473 176.117 0.020 0.000 1.008 92 I CA -0.021 61.292 61.300 0.022 0.000 1.104 92 I CB 1.333 39.342 38.000 0.015 0.000 1.264 92 I HN 0.854 nan 8.210 nan 0.000 0.438 93 G N 4.838 113.650 108.800 0.020 0.000 2.949 93 G HA2 0.680 4.640 3.960 0.000 0.000 0.285 93 G HA3 0.680 4.640 3.960 0.000 0.000 0.285 93 G C -0.917 173.996 174.900 0.021 0.000 1.395 93 G CA -0.379 44.733 45.100 0.020 0.000 0.901 93 G HN 0.577 nan 8.290 nan 0.000 0.519 94 T N -2.767 111.802 114.554 0.025 0.000 2.945 94 T HA 0.747 5.097 4.350 0.000 0.000 0.286 94 T C -0.297 174.426 174.700 0.039 0.000 1.025 94 T CA -0.629 61.489 62.100 0.030 0.000 1.039 94 T CB 2.015 70.901 68.868 0.031 0.000 1.068 94 T HN 0.843 nan 8.240 nan 0.000 0.497 95 T N -0.689 113.887 114.554 0.037 0.000 2.853 95 T HA 0.645 4.995 4.350 0.000 0.000 0.311 95 T C -0.754 173.964 174.700 0.030 0.000 1.307 95 T CA -0.487 61.635 62.100 0.035 0.000 1.019 95 T CB 1.371 70.249 68.868 0.018 0.000 1.264 95 T HN 1.147 nan 8.240 nan 0.000 0.497 96 G N 1.670 110.490 108.800 0.033 0.000 2.468 96 G HA2 0.649 4.609 3.960 0.000 0.000 0.315 96 G HA3 0.649 4.609 3.960 0.000 0.000 0.315 96 G C -0.006 174.902 174.900 0.014 0.000 1.203 96 G CA -0.205 44.910 45.100 0.025 0.000 0.962 96 G HN 0.974 nan 8.290 nan 0.000 0.476 97 A N 2.249 125.054 122.820 -0.024 0.000 2.407 97 A HA 0.548 4.868 4.320 0.000 0.000 0.248 97 A C 1.105 178.650 177.584 -0.065 0.000 1.082 97 A CA -0.386 51.606 52.037 -0.075 0.000 0.785 97 A CB 0.237 19.169 19.000 -0.114 0.000 1.020 97 A HN 1.240 nan 8.150 nan 0.000 0.489 98 I N -2.032 118.476 120.570 -0.103 0.000 4.154 98 I HA 0.230 4.400 4.170 0.000 0.000 0.334 98 I C -0.063 176.009 176.117 -0.075 0.000 1.371 98 I CA -0.316 60.945 61.300 -0.064 0.000 1.110 98 I CB 0.172 38.125 38.000 -0.077 0.000 1.085 98 I HN 0.323 nan 8.210 nan 0.000 0.398 99 Q N 2.214 121.924 119.800 -0.150 0.000 2.257 99 Q HA 0.358 4.698 4.340 0.000 0.000 0.255 99 Q C -1.914 173.962 176.000 -0.207 0.000 0.920 99 Q CA -1.948 53.749 55.803 -0.177 0.000 0.927 99 Q CB 1.801 30.341 28.738 -0.330 0.000 1.229 99 Q HN 0.002 nan 8.270 nan 0.000 0.433 100 P HA -0.141 nan 4.420 nan 0.000 0.220 100 P C 0.684 177.963 177.300 -0.034 0.000 1.148 100 P CA 1.385 64.467 63.100 -0.031 0.000 0.803 100 P CB 0.123 31.842 31.700 0.032 0.000 0.782 101 H N -2.198 116.834 119.070 -0.063 0.000 2.535 101 H HA 0.178 4.734 4.556 0.000 0.000 0.273 101 H C 0.606 175.876 175.328 -0.096 0.000 0.983 101 H CA -0.081 55.932 56.048 -0.058 0.000 1.238 101 H CB -0.953 28.782 29.762 -0.046 0.000 1.412 101 H HN 0.043 nan 8.280 nan 0.000 0.562 102 I N 2.547 122.768 120.570 -0.582 0.000 2.337 102 I HA 0.104 4.274 4.170 0.000 0.000 0.291 102 I C -0.376 175.642 176.117 -0.165 0.000 1.046 102 I CA -0.154 60.875 61.300 -0.451 0.000 1.324 102 I CB 0.828 38.453 38.000 -0.625 0.000 1.409 102 I HN 0.349 nan 8.210 nan 0.000 0.494 103 N N 4.285 122.961 118.700 -0.038 0.000 2.476 103 N HA 0.383 5.123 4.740 0.000 0.000 0.275 103 N C -0.756 174.744 175.510 -0.015 0.000 1.190 103 N CA -0.846 52.194 53.050 -0.017 0.000 0.977 103 N CB 1.317 39.811 38.487 0.011 0.000 1.200 103 N HN 0.204 nan 8.380 nan 0.000 0.515 104 V N 0.976 120.880 119.914 -0.017 0.000 2.599 104 V HA 0.240 4.360 4.120 0.000 0.000 0.300 104 V C 1.363 177.441 176.094 -0.026 0.000 1.034 104 V CA 1.423 63.713 62.300 -0.017 0.000 1.115 104 V CB 0.094 31.909 31.823 -0.013 0.000 0.934 104 V HN 1.073 nan 8.190 nan 0.000 0.485 105 G N 3.750 112.530 108.800 -0.033 0.000 2.238 105 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 105 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 105 G C -0.045 174.811 174.900 -0.073 0.000 0.996 105 G CA -0.038 45.019 45.100 -0.072 0.000 0.632 105 G HN 0.662 nan 8.290 nan 0.000 0.503 106 D N 0.024 120.415 120.400 -0.014 0.000 2.368 106 D HA 0.454 5.094 4.640 0.000 0.000 0.240 106 D C 0.378 176.704 176.300 0.043 0.000 1.169 106 D CA 0.212 54.231 54.000 0.033 0.000 0.906 106 D CB 1.965 42.846 40.800 0.135 0.000 1.187 106 D HN 0.447 nan 8.370 nan 0.000 0.435 107 V N 2.178 122.126 119.914 0.058 0.000 2.513 107 V HA 0.472 4.592 4.120 0.000 0.000 0.299 107 V C -0.968 175.168 176.094 0.071 0.000 1.035 107 V CA -0.596 61.741 62.300 0.060 0.000 0.889 107 V CB 1.027 32.891 31.823 0.068 0.000 0.988 107 V HN 0.333 nan 8.190 nan 0.000 0.440 108 L N 6.933 128.191 121.223 0.058 0.000 2.333 108 L HA 0.627 4.967 4.340 0.000 0.000 0.280 108 L C -0.741 176.149 176.870 0.034 0.000 1.004 108 L CA -0.870 54.006 54.840 0.060 0.000 0.820 108 L CB 1.920 44.004 42.059 0.042 0.000 1.247 108 L HN 0.347 nan 8.230 nan 0.000 0.416 109 V N 1.561 121.494 119.914 0.032 0.000 2.394 109 V HA 0.323 4.443 4.120 0.000 0.000 0.282 109 V C 0.331 176.433 176.094 0.014 0.000 1.031 109 V CA -0.383 61.926 62.300 0.015 0.000 0.881 109 V CB 1.571 33.396 31.823 0.003 0.000 0.982 109 V HN 0.731 nan 8.190 nan 0.000 0.451 110 T N 3.477 118.035 114.554 0.007 0.000 2.743 110 T HA 0.213 4.563 4.350 0.000 0.000 0.293 110 T C 1.336 176.041 174.700 0.008 0.000 0.945 110 T CA 0.162 62.264 62.100 0.002 0.000 1.030 110 T CB 1.217 70.082 68.868 -0.006 0.000 0.912 110 T HN 0.978 nan 8.240 nan 0.000 0.483 111 T N 1.008 115.569 114.554 0.012 0.000 2.851 111 T HA 0.430 4.780 4.350 0.000 0.000 0.262 111 T C 0.773 175.484 174.700 0.018 0.000 1.043 111 T CA 0.333 62.448 62.100 0.025 0.000 1.140 111 T CB 0.131 69.019 68.868 0.033 0.000 0.872 111 T HN 0.742 nan 8.240 nan 0.000 0.446 112 A N -0.044 122.776 122.820 0.001 0.000 2.601 112 A HA 0.679 4.999 4.320 0.000 0.000 0.291 112 A C -1.029 176.536 177.584 -0.031 0.000 1.075 112 A CA -0.847 51.185 52.037 -0.008 0.000 0.671 112 A CB 1.359 20.352 19.000 -0.011 0.000 1.277 112 A HN 0.216 nan 8.150 nan 0.000 0.417 113 S N -0.166 115.514 115.700 -0.035 0.000 2.503 113 S HA 0.577 5.047 4.470 0.000 0.000 0.301 113 S C -0.322 174.224 174.600 -0.090 0.000 1.087 113 S CA -0.553 57.607 58.200 -0.067 0.000 1.042 113 S CB 1.645 64.817 63.200 -0.047 0.000 1.043 113 S HN 0.875 nan 8.310 nan 0.000 0.489 114 V N 3.458 123.265 119.914 -0.178 0.000 2.479 114 V HA 0.160 4.280 4.120 0.000 0.000 0.281 114 V C 0.598 176.607 176.094 -0.143 0.000 1.031 114 V CA 0.032 62.186 62.300 -0.243 0.000 1.038 114 V CB -0.219 31.247 31.823 -0.595 0.000 0.981 114 V HN 0.698 nan 8.190 nan 0.000 0.478 115 R N 5.390 125.863 120.500 -0.046 0.000 2.608 115 R HA 0.336 4.676 4.340 0.000 0.000 0.277 115 R C 0.027 176.378 176.300 0.085 0.000 1.341 115 R CA -0.141 55.977 56.100 0.029 0.000 1.199 115 R CB 0.091 30.432 30.300 0.069 0.000 1.156 115 R HN 0.676 nan 8.270 nan 0.000 0.558 116 L N 2.292 123.571 121.223 0.094 0.000 2.912 116 L HA 0.153 4.493 4.340 0.000 0.000 0.240 116 L C 0.188 177.163 176.870 0.175 0.000 1.262 116 L CA -0.268 54.704 54.840 0.220 0.000 1.058 116 L CB -0.658 41.575 42.059 0.291 0.000 1.383 116 L HN 0.518 nan 8.230 nan 0.000 0.512 117 D N -1.280 119.192 120.400 0.121 0.000 2.467 117 D HA 0.310 4.950 4.640 0.000 0.000 0.245 117 D C 0.722 177.079 176.300 0.094 0.000 1.038 117 D CA -0.418 53.635 54.000 0.087 0.000 1.038 117 D CB 2.030 42.861 40.800 0.052 0.000 1.278 117 D HN -0.064 nan 8.370 nan 0.000 0.564 118 G N -1.044 107.793 108.800 0.062 0.000 2.724 118 G HA2 0.223 4.183 3.960 0.000 0.000 0.205 118 G HA3 0.223 4.183 3.960 0.000 0.000 0.205 118 G C 1.259 176.167 174.900 0.012 0.000 1.112 118 G CA 0.556 45.696 45.100 0.066 0.000 0.793 118 G HN 0.612 nan 8.290 nan 0.000 0.526 119 A N 1.655 124.435 122.820 -0.066 0.000 2.015 119 A HA 0.038 4.358 4.320 0.000 0.000 0.219 119 A C 2.654 180.329 177.584 0.152 0.000 1.163 119 A CA 2.217 54.177 52.037 -0.128 0.000 0.646 119 A CB -0.587 18.379 19.000 -0.057 0.000 0.806 119 A HN 0.676 nan 8.150 nan 0.000 0.448 120 S N 0.274 116.066 115.700 0.153 0.000 2.399 120 S HA -0.118 4.352 4.470 0.000 0.000 0.231 120 S C 1.760 176.513 174.600 0.254 0.000 1.022 120 S CA 1.453 59.774 58.200 0.203 0.000 0.983 120 S CB -0.749 62.523 63.200 0.120 0.000 0.803 120 S HN 0.448 nan 8.310 nan 0.000 0.480 121 L N 0.802 122.164 121.223 0.232 0.000 2.275 121 L HA -0.024 4.316 4.340 0.000 0.000 0.215 121 L C 2.406 179.391 176.870 0.192 0.000 1.119 121 L CA 1.188 56.151 54.840 0.205 0.000 0.790 121 L CB -0.728 41.446 42.059 0.192 0.000 0.919 121 L HN 0.499 nan 8.230 nan 0.000 0.443 122 H N -1.804 117.262 119.070 -0.005 0.000 2.556 122 H HA 0.002 4.558 4.556 0.000 0.000 0.268 122 H C 1.237 176.279 175.328 -0.476 0.000 0.996 122 H CA 0.605 56.516 56.048 -0.229 0.000 1.157 122 H CB 0.384 29.963 29.762 -0.304 0.000 1.355 122 H HN 0.354 nan 8.280 nan 0.000 0.597 123 F N -0.448 119.529 119.950 0.045 0.000 2.699 123 F HA 0.427 4.954 4.527 0.000 0.000 0.295 123 F C 0.787 176.505 175.800 -0.136 0.000 1.052 123 F CA 0.001 57.971 58.000 -0.051 0.000 1.239 123 F CB 1.061 40.017 39.000 -0.073 0.000 1.018 123 F HN -0.047 nan 8.300 nan 0.000 0.627 124 A N 0.531 123.382 122.820 0.051 0.000 2.566 124 A HA 0.619 4.939 4.320 0.000 0.000 0.297 124 A C -2.807 174.803 177.584 0.042 0.000 1.059 124 A CA -1.412 50.579 52.037 -0.077 0.000 0.691 124 A CB 0.664 19.421 19.000 -0.405 0.000 1.282 124 A HN -0.174 nan 8.150 nan 0.000 0.401 125 P HA 0.087 nan 4.420 nan 0.000 0.270 125 P C 0.896 178.281 177.300 0.142 0.000 1.223 125 P CA -0.273 62.882 63.100 0.091 0.000 0.785 125 P CB 0.668 32.417 31.700 0.081 0.000 0.923 126 L N 1.824 123.118 121.223 0.119 0.000 2.129 126 L HA -0.213 4.127 4.340 0.000 0.000 0.212 126 L C 2.328 179.279 176.870 0.135 0.000 1.087 126 L CA 1.903 56.818 54.840 0.126 0.000 0.757 126 L CB -1.245 40.876 42.059 0.102 0.000 0.896 126 L HN 0.469 nan 8.230 nan 0.000 0.434 127 E N -1.047 119.230 120.200 0.128 0.000 2.265 127 E HA -0.264 4.086 4.350 0.000 0.000 0.196 127 E C 0.864 177.537 176.600 0.123 0.000 0.996 127 E CA 0.206 56.670 56.400 0.107 0.000 0.832 127 E CB -0.822 28.931 29.700 0.088 0.000 0.756 127 E HN 0.406 nan 8.360 nan 0.000 0.491 128 F N 4.418 124.392 119.950 0.039 0.000 2.538 128 F HA 0.157 4.684 4.527 0.000 0.000 0.371 128 F C -1.966 173.853 175.800 0.033 0.000 1.087 128 F CA -2.423 55.599 58.000 0.037 0.000 1.250 128 F CB 0.609 39.636 39.000 0.046 0.000 1.110 128 F HN -0.138 nan 8.300 nan 0.000 0.570 129 P HA 0.147 nan 4.420 nan 0.000 0.281 129 P C -1.153 176.159 177.300 0.019 0.000 1.252 129 P CA -0.387 62.633 63.100 -0.133 0.000 0.778 129 P CB 1.212 32.772 31.700 -0.233 0.000 0.895 130 A N 4.135 127.003 122.820 0.081 0.000 3.048 130 A HA 0.222 4.542 4.320 0.000 0.000 0.264 130 A C 0.340 177.953 177.584 0.048 0.000 1.796 130 A CA -0.267 51.830 52.037 0.099 0.000 1.445 130 A CB -1.019 18.019 19.000 0.063 0.000 1.074 130 A HN 0.471 nan 8.150 nan 0.000 0.621 131 V N 1.679 121.621 119.914 0.046 0.000 2.481 131 V HA 0.656 4.776 4.120 0.000 0.000 0.286 131 V C 0.689 176.815 176.094 0.053 0.000 1.042 131 V CA -0.157 62.158 62.300 0.026 0.000 0.928 131 V CB 1.319 33.135 31.823 -0.013 0.000 0.986 131 V HN 0.873 nan 8.190 nan 0.000 0.462 132 A N 4.270 127.119 122.820 0.048 0.000 2.332 132 A HA 0.387 4.707 4.320 0.000 0.000 0.258 132 A C 0.051 177.683 177.584 0.080 0.000 1.087 132 A CA -0.284 51.786 52.037 0.056 0.000 0.802 132 A CB 0.181 19.204 19.000 0.039 0.000 1.042 132 A HN 1.015 nan 8.150 nan 0.000 0.489 133 D N 0.104 120.554 120.400 0.083 0.000 2.424 133 D HA 0.104 4.744 4.640 0.000 0.000 0.244 133 D C 0.693 177.066 176.300 0.121 0.000 1.134 133 D CA 0.073 54.138 54.000 0.107 0.000 0.881 133 D CB 0.142 40.996 40.800 0.091 0.000 1.191 133 D HN 0.407 nan 8.370 nan 0.000 0.445 134 F N 2.864 122.824 119.950 0.016 0.000 2.134 134 F HA -0.116 4.411 4.527 0.000 0.000 0.299 134 F C 1.842 177.648 175.800 0.011 0.000 1.097 134 F CA 1.382 59.388 58.000 0.011 0.000 1.264 134 F CB 0.157 39.161 39.000 0.007 0.000 1.001 134 F HN 0.535 nan 8.300 nan 0.000 0.479 135 E N -0.572 119.630 120.200 0.004 0.000 2.072 135 E HA -0.219 4.131 4.350 0.000 0.000 0.191 135 E C 2.344 178.874 176.600 -0.117 0.000 0.985 135 E CA 1.427 57.775 56.400 -0.088 0.000 0.801 135 E CB -0.443 29.273 29.700 0.027 0.000 0.750 135 E HN 0.446 nan 8.360 nan 0.000 0.452 136 C N 0.458 119.725 119.300 -0.055 0.000 2.432 136 C HA -0.117 4.343 4.460 0.000 0.000 0.277 136 C C 2.881 177.824 174.990 -0.079 0.000 1.249 136 C CA 1.263 60.255 59.018 -0.043 0.000 1.725 136 C CB -0.955 26.787 27.740 0.003 0.000 2.028 136 C HN 0.515 nan 8.230 nan 0.000 0.477 137 T N 0.412 114.906 114.554 -0.101 0.000 2.746 137 T HA -0.170 4.180 4.350 0.000 0.000 0.267 137 T C 1.756 176.342 174.700 -0.190 0.000 1.039 137 T CA 2.149 64.178 62.100 -0.118 0.000 1.142 137 T CB -0.543 68.270 68.868 -0.092 0.000 0.866 137 T HN 0.598 nan 8.240 nan 0.000 0.444 138 T N 1.957 116.310 114.554 -0.335 0.000 2.746 138 T HA -0.020 4.330 4.350 0.000 0.000 0.267 138 T C 2.424 177.014 174.700 -0.183 0.000 1.039 138 T CA 1.176 63.072 62.100 -0.341 0.000 1.142 138 T CB -0.545 68.009 68.868 -0.523 0.000 0.866 138 T HN 0.448 nan 8.240 nan 0.000 0.444 139 A N 0.968 123.701 122.820 -0.144 0.000 1.933 139 A HA 0.037 4.357 4.320 0.000 0.000 0.218 139 A C 2.277 179.820 177.584 -0.069 0.000 1.175 139 A CA 1.152 53.136 52.037 -0.089 0.000 0.628 139 A CB -0.755 18.205 19.000 -0.068 0.000 0.814 139 A HN 0.468 nan 8.150 nan 0.000 0.444 140 L N -0.862 120.320 121.223 -0.068 0.000 2.056 140 L HA -0.125 4.215 4.340 0.000 0.000 0.207 140 L C 2.527 179.369 176.870 -0.046 0.000 1.078 140 L CA 0.888 55.700 54.840 -0.047 0.000 0.749 140 L CB -0.531 41.507 42.059 -0.035 0.000 0.901 140 L HN 0.223 nan 8.230 nan 0.000 0.433 141 V N -0.158 119.720 119.914 -0.060 0.000 2.295 141 V HA -0.291 3.829 4.120 0.000 0.000 0.246 141 V C 2.420 178.485 176.094 -0.049 0.000 1.049 141 V CA 1.872 64.140 62.300 -0.053 0.000 1.024 141 V CB -0.434 31.350 31.823 -0.064 0.000 0.648 141 V HN 0.447 nan 8.190 nan 0.000 0.447 142 E N -0.108 120.057 120.200 -0.059 0.000 2.110 142 E HA -0.184 4.166 4.350 0.000 0.000 0.193 142 E C 2.292 178.867 176.600 -0.041 0.000 0.988 142 E CA 1.235 57.606 56.400 -0.049 0.000 0.804 142 E CB -0.269 29.399 29.700 -0.054 0.000 0.745 142 E HN 0.605 nan 8.360 nan 0.000 0.458 143 A N 1.267 124.062 122.820 -0.043 0.000 1.930 143 A HA -0.050 4.270 4.320 0.000 0.000 0.217 143 A C 2.336 179.897 177.584 -0.038 0.000 1.175 143 A CA 1.456 53.469 52.037 -0.040 0.000 0.627 143 A CB -0.397 18.578 19.000 -0.040 0.000 0.815 143 A HN 0.285 nan 8.150 nan 0.000 0.443 144 A N -0.433 122.368 122.820 -0.031 0.000 1.930 144 A HA 0.093 4.413 4.320 0.000 0.000 0.217 144 A C 2.342 179.915 177.584 -0.018 0.000 1.175 144 A CA 2.420 54.445 52.037 -0.019 0.000 0.627 144 A CB -0.726 18.267 19.000 -0.012 0.000 0.815 144 A HN 0.648 nan 8.150 nan 0.000 0.443 145 K N -0.760 119.626 120.400 -0.024 0.000 2.228 145 K HA 0.066 4.386 4.320 0.000 0.000 0.202 145 K C 2.270 178.857 176.600 -0.021 0.000 1.051 145 K CA 1.636 57.910 56.287 -0.021 0.000 0.960 145 K CB -1.073 31.413 32.500 -0.024 0.000 0.743 145 K HN 0.417 nan 8.250 nan 0.000 0.458 146 S N 0.403 116.086 115.700 -0.028 0.000 2.368 146 S HA -0.064 4.406 4.470 0.000 0.000 0.224 146 S C 1.958 176.537 174.600 -0.034 0.000 1.029 146 S CA 1.459 59.642 58.200 -0.030 0.000 0.988 146 S CB -0.344 62.836 63.200 -0.033 0.000 0.838 146 S HN 0.696 nan 8.310 nan 0.000 0.462 147 I N -1.262 119.280 120.570 -0.047 0.000 3.578 147 I HA 0.412 4.582 4.170 0.000 0.000 0.295 147 I C 0.820 176.913 176.117 -0.040 0.000 1.280 147 I CA 0.542 61.801 61.300 -0.069 0.000 1.347 147 I CB -0.341 37.579 38.000 -0.133 0.000 1.051 147 I HN 0.236 nan 8.210 nan 0.000 0.460 148 G N 1.424 110.219 108.800 -0.008 0.000 2.689 148 G HA2 0.133 4.093 3.960 0.000 0.000 0.273 148 G HA3 0.133 4.093 3.960 0.000 0.000 0.273 148 G C -0.213 174.742 174.900 0.091 0.000 1.062 148 G CA -0.088 45.028 45.100 0.026 0.000 1.279 148 G HN 1.023 nan 8.290 nan 0.000 0.547 149 A N 1.242 124.113 122.820 0.086 0.000 2.435 149 A HA 0.919 5.239 4.320 0.000 0.000 0.304 149 A C 0.393 177.992 177.584 0.025 0.000 1.064 149 A CA -0.013 52.107 52.037 0.139 0.000 0.727 149 A CB 1.348 20.482 19.000 0.223 0.000 1.284 149 A HN 1.112 nan 8.150 nan 0.000 0.415 150 T N 2.980 117.527 114.554 -0.011 0.000 2.754 150 T HA 0.381 4.731 4.350 0.000 0.000 0.282 150 T C 0.130 174.747 174.700 -0.138 0.000 0.923 150 T CA 0.729 62.780 62.100 -0.082 0.000 1.164 150 T CB -0.481 68.353 68.868 -0.056 0.000 0.873 150 T HN 0.601 nan 8.240 nan 0.000 0.537 151 T N 4.703 119.124 114.554 -0.223 0.000 2.823 151 T HA 0.406 4.756 4.350 0.000 0.000 0.279 151 T C -0.442 174.017 174.700 -0.401 0.000 0.998 151 T CA -0.812 61.169 62.100 -0.197 0.000 0.994 151 T CB 0.956 69.772 68.868 -0.086 0.000 0.960 151 T HN 0.531 nan 8.240 nan 0.000 0.448 152 H N 0.923 120.007 119.070 0.023 0.000 2.589 152 H HA 0.541 5.097 4.556 0.000 0.000 0.351 152 H C -0.953 174.387 175.328 0.021 0.000 1.074 152 H CA -0.551 55.518 56.048 0.035 0.000 1.203 152 H CB 1.861 31.649 29.762 0.043 0.000 1.558 152 H HN 0.296 nan 8.280 nan 0.000 0.522 153 V N 1.910 121.902 119.914 0.129 0.000 2.459 153 V HA 0.773 4.893 4.120 0.000 0.000 0.295 153 V C 0.612 176.749 176.094 0.072 0.000 1.029 153 V CA -0.270 62.074 62.300 0.073 0.000 0.874 153 V CB 1.375 33.223 31.823 0.041 0.000 0.985 153 V HN 1.095 nan 8.190 nan 0.000 0.438 154 G N 2.788 111.616 108.800 0.046 0.000 2.399 154 G HA2 0.377 4.337 3.960 0.000 0.000 0.256 154 G HA3 0.377 4.337 3.960 0.000 0.000 0.256 154 G C -1.437 173.465 174.900 0.004 0.000 1.236 154 G CA -0.387 44.732 45.100 0.031 0.000 0.914 154 G HN 0.560 nan 8.290 nan 0.000 0.482 155 V N 0.762 120.668 119.914 -0.014 0.000 2.567 155 V HA 0.659 4.779 4.120 0.000 0.000 0.289 155 V C 0.299 176.341 176.094 -0.087 0.000 1.049 155 V CA -0.066 62.206 62.300 -0.047 0.000 0.969 155 V CB 1.382 33.175 31.823 -0.051 0.000 0.995 155 V HN 0.787 nan 8.190 nan 0.000 0.471 156 T N 3.306 117.795 114.554 -0.109 0.000 2.863 156 T HA 0.643 4.993 4.350 0.000 0.000 0.285 156 T C -0.109 174.461 174.700 -0.217 0.000 1.009 156 T CA -0.298 61.715 62.100 -0.145 0.000 0.989 156 T CB 1.649 70.465 68.868 -0.086 0.000 1.004 156 T HN 0.910 nan 8.240 nan 0.000 0.455 157 A N 2.227 124.859 122.820 -0.312 0.000 2.302 157 A HA 0.592 4.912 4.320 0.000 0.000 0.295 157 A C 0.426 177.948 177.584 -0.103 0.000 1.235 157 A CA -0.431 51.389 52.037 -0.363 0.000 0.876 157 A CB 0.274 18.882 19.000 -0.653 0.000 1.133 157 A HN 0.635 nan 8.150 nan 0.000 0.533 158 S N 2.483 118.138 115.700 -0.077 0.000 2.474 158 S HA 0.470 4.940 4.470 0.000 0.000 0.320 158 S C 0.050 174.665 174.600 0.024 0.000 1.067 158 S CA -0.324 57.872 58.200 -0.006 0.000 1.127 158 S CB 0.183 63.373 63.200 -0.017 0.000 0.971 158 S HN 0.895 nan 8.310 nan 0.000 0.472 159 S N 3.101 118.821 115.700 0.033 0.000 2.565 159 S HA 0.339 4.809 4.470 0.000 0.000 0.290 159 S C 0.474 175.063 174.600 -0.019 0.000 1.150 159 S CA -0.580 57.617 58.200 -0.005 0.000 1.058 159 S CB 1.143 64.277 63.200 -0.110 0.000 1.032 159 S HN 0.731 nan 8.310 nan 0.000 0.510 160 D N 1.718 122.110 120.400 -0.013 0.000 2.349 160 D HA 0.193 4.833 4.640 0.000 0.000 0.224 160 D C 0.212 176.500 176.300 -0.020 0.000 1.029 160 D CA 0.727 54.726 54.000 -0.002 0.000 0.879 160 D CB 0.364 41.181 40.800 0.028 0.000 0.906 160 D HN 0.465 nan 8.370 nan 0.000 0.528 161 T N -1.865 112.647 114.554 -0.070 0.000 2.868 161 T HA 0.194 4.544 4.350 0.000 0.000 0.306 161 T C -0.171 174.475 174.700 -0.089 0.000 1.224 161 T CA -0.705 61.367 62.100 -0.046 0.000 1.012 161 T CB 0.674 69.505 68.868 -0.062 0.000 1.221 161 T HN -0.154 nan 8.240 nan 0.000 0.499 162 F N 1.647 121.475 119.950 -0.203 0.000 2.387 162 F HA 0.243 4.770 4.527 0.000 0.000 0.294 162 F C 0.781 176.262 175.800 -0.532 0.000 1.093 162 F CA 0.958 58.720 58.000 -0.397 0.000 1.420 162 F CB 0.122 38.818 39.000 -0.508 0.000 1.086 162 F HN 0.683 nan 8.300 nan 0.000 0.531 163 Y N 0.520 120.766 120.300 -0.091 0.000 2.344 163 Y HA 0.164 4.714 4.550 0.000 0.000 0.261 163 Y C -0.481 175.239 175.900 -0.299 0.000 1.080 163 Y CA 0.351 58.353 58.100 -0.163 0.000 1.151 163 Y CB -1.928 36.524 38.460 -0.014 0.000 1.059 163 Y HN -0.235 nan 8.280 nan 0.000 0.490 164 P HA -0.096 nan 4.420 nan 0.000 0.218 164 P C 1.442 178.486 177.300 -0.428 0.000 1.149 164 P CA 2.187 65.153 63.100 -0.224 0.000 0.817 164 P CB -0.202 31.425 31.700 -0.122 0.000 0.785 165 G N -0.184 108.242 108.800 -0.623 0.000 2.534 165 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 165 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 165 G C 1.328 175.837 174.900 -0.651 0.000 1.128 165 G CA 0.213 44.692 45.100 -1.036 0.000 0.784 165 G HN 0.361 nan 8.290 nan 0.000 0.542 166 Q N -0.421 118.959 119.800 -0.700 0.000 2.188 166 Q HA 0.201 4.541 4.340 0.000 0.000 0.212 166 Q C -0.084 175.581 176.000 -0.558 0.000 0.846 166 Q CA -0.311 54.829 55.803 -1.106 0.000 0.989 166 Q CB 0.482 28.432 28.738 -1.314 0.000 1.114 166 Q HN 0.527 nan 8.270 nan 0.000 0.488 167 E N 1.706 121.708 120.200 -0.332 0.000 2.199 167 E HA -0.237 4.113 4.350 0.000 0.000 0.208 167 E C -0.838 175.588 176.600 -0.291 0.000 1.310 167 E CA 0.222 56.467 56.400 -0.259 0.000 0.709 167 E CB -0.354 29.341 29.700 -0.009 0.000 1.127 167 E HN 0.332 nan 8.360 nan 0.000 0.354 168 R N 0.217 120.533 120.500 -0.307 0.000 2.254 168 R HA 0.185 4.525 4.340 0.000 0.000 0.318 168 R C 0.255 176.439 176.300 -0.194 0.000 1.031 168 R CA -0.134 55.885 56.100 -0.134 0.000 0.905 168 R CB 0.508 30.800 30.300 -0.013 0.000 1.050 168 R HN 0.221 nan 8.270 nan 0.000 0.456 169 Y N 0.218 120.552 120.300 0.057 0.000 2.449 169 Y HA -0.006 4.544 4.550 0.000 0.000 0.254 169 Y C 0.754 176.681 175.900 0.045 0.000 1.140 169 Y CA -0.236 57.891 58.100 0.044 0.000 1.272 169 Y CB 0.541 39.017 38.460 0.027 0.000 1.114 169 Y HN 0.540 nan 8.280 nan 0.000 0.525 170 D N 1.229 121.742 120.400 0.188 0.000 2.934 170 D HA 0.027 4.667 4.640 0.000 0.000 0.237 170 D C 0.238 176.593 176.300 0.092 0.000 1.158 170 D CA 0.239 54.323 54.000 0.139 0.000 0.971 170 D CB -0.376 40.513 40.800 0.149 0.000 1.123 170 D HN 0.228 nan 8.370 nan 0.000 0.467 171 T N -3.827 110.752 114.554 0.041 0.000 2.773 171 T HA 0.216 4.566 4.350 0.000 0.000 0.278 171 T C 0.912 175.615 174.700 0.005 0.000 1.011 171 T CA -0.951 61.120 62.100 -0.049 0.000 1.014 171 T CB 1.092 69.902 68.868 -0.097 0.000 1.293 171 T HN 0.105 nan 8.240 nan 0.000 0.554 172 Y N 1.207 121.435 120.300 -0.120 0.000 2.145 172 Y HA -0.115 4.435 4.550 0.000 0.000 0.286 172 Y C 2.743 178.620 175.900 -0.038 0.000 1.145 172 Y CA 2.462 60.517 58.100 -0.075 0.000 1.148 172 Y CB -0.270 38.137 38.460 -0.088 0.000 0.981 172 Y HN 0.727 nan 8.280 nan 0.000 0.507 173 S N -1.080 114.524 115.700 -0.160 0.000 2.425 173 S HA 0.154 4.624 4.470 0.000 0.000 0.225 173 S C 1.861 176.401 174.600 -0.101 0.000 1.024 173 S CA 0.576 58.650 58.200 -0.210 0.000 0.951 173 S CB -0.409 62.756 63.200 -0.058 0.000 0.796 173 S HN 0.954 nan 8.310 nan 0.000 0.498 174 G N 1.999 110.785 108.800 -0.024 0.000 2.168 174 G HA2 -0.328 3.632 3.960 0.000 0.000 0.263 174 G HA3 -0.328 3.632 3.960 0.000 0.000 0.263 174 G C 0.045 175.038 174.900 0.155 0.000 0.977 174 G CA 0.455 45.594 45.100 0.065 0.000 0.659 174 G HN 1.011 nan 8.290 nan 0.000 0.533 175 R N -1.306 119.248 120.500 0.090 0.000 2.778 175 R HA 0.830 5.170 4.340 0.000 0.000 0.277 175 R C -0.952 175.372 176.300 0.041 0.000 0.977 175 R CA -1.042 55.132 56.100 0.123 0.000 0.950 175 R CB 2.249 32.594 30.300 0.075 0.000 1.165 175 R HN 0.246 nan 8.270 nan 0.000 0.474 176 V N 2.748 122.703 119.914 0.068 0.000 2.531 176 V HA 0.243 4.363 4.120 0.000 0.000 0.301 176 V C -0.094 176.064 176.094 0.106 0.000 1.034 176 V CA -1.089 61.206 62.300 -0.008 0.000 0.865 176 V CB 1.852 33.550 31.823 -0.208 0.000 0.995 176 V HN 0.703 nan 8.190 nan 0.000 0.424 177 V N 6.098 126.094 119.914 0.136 0.000 2.814 177 V HA 0.001 4.121 4.120 0.000 0.000 0.307 177 V C 1.897 178.094 176.094 0.172 0.000 1.089 177 V CA 0.763 63.162 62.300 0.165 0.000 1.212 177 V CB 0.759 32.706 31.823 0.207 0.000 0.912 177 V HN 0.969 nan 8.190 nan 0.000 0.497 178 R N 3.093 123.667 120.500 0.123 0.000 2.134 178 R HA -0.268 4.072 4.340 0.000 0.000 0.248 178 R C 1.967 178.304 176.300 0.062 0.000 1.143 178 R CA 2.718 58.870 56.100 0.086 0.000 0.957 178 R CB -0.558 29.781 30.300 0.064 0.000 0.867 178 R HN 1.001 nan 8.270 nan 0.000 0.441 179 H N -1.029 118.015 119.070 -0.044 0.000 2.390 179 H HA -0.152 4.404 4.556 0.000 0.000 0.298 179 H C 1.106 176.229 175.328 -0.341 0.000 1.106 179 H CA 2.312 58.229 56.048 -0.217 0.000 1.297 179 H CB -0.156 29.419 29.762 -0.312 0.000 1.375 179 H HN 0.233 nan 8.280 nan 0.000 0.509 180 F N -0.229 119.737 119.950 0.027 0.000 2.695 180 F HA 0.209 4.736 4.527 0.000 0.000 0.303 180 F C 0.854 176.635 175.800 -0.032 0.000 1.091 180 F CA -0.284 57.704 58.000 -0.021 0.000 1.300 180 F CB 0.380 39.412 39.000 0.053 0.000 1.071 180 F HN -0.174 nan 8.300 nan 0.000 0.578 181 K N 0.935 121.401 120.400 0.110 0.000 2.383 181 K HA 0.191 4.511 4.320 0.000 0.000 0.286 181 K C 1.071 177.691 176.600 0.033 0.000 1.051 181 K CA 0.796 57.151 56.287 0.115 0.000 0.974 181 K CB 0.539 33.104 32.500 0.109 0.000 0.968 181 K HN 0.416 nan 8.250 nan 0.000 0.475 182 G N 2.277 111.117 108.800 0.066 0.000 2.168 182 G HA2 -0.348 3.612 3.960 0.000 0.000 0.263 182 G HA3 -0.348 3.612 3.960 0.000 0.000 0.263 182 G C 0.930 175.759 174.900 -0.119 0.000 0.977 182 G CA 0.995 46.088 45.100 -0.012 0.000 0.659 182 G HN 0.656 nan 8.290 nan 0.000 0.533 183 S N -0.757 114.868 115.700 -0.124 0.000 2.383 183 S HA 0.036 4.506 4.470 0.000 0.000 0.227 183 S C 2.254 176.583 174.600 -0.452 0.000 1.026 183 S CA 1.618 59.593 58.200 -0.375 0.000 0.981 183 S CB -0.265 62.873 63.200 -0.103 0.000 0.818 183 S HN 0.629 nan 8.310 nan 0.000 0.472 184 M N 1.442 121.044 119.600 0.003 0.000 2.117 184 M HA -0.107 4.373 4.480 0.000 0.000 0.262 184 M C 2.376 178.700 176.300 0.040 0.000 1.065 184 M CA 1.975 57.388 55.300 0.188 0.000 1.114 184 M CB -0.257 32.515 32.600 0.287 0.000 1.361 184 M HN 0.470 nan 8.290 nan 0.000 0.408 185 E N -0.175 120.012 120.200 -0.022 0.000 2.085 185 E HA -0.230 4.120 4.350 0.000 0.000 0.194 185 E C 1.878 178.423 176.600 -0.091 0.000 0.994 185 E CA 1.285 57.663 56.400 -0.037 0.000 0.801 185 E CB 0.077 29.754 29.700 -0.037 0.000 0.743 185 E HN 0.481 nan 8.360 nan 0.000 0.453 186 E N -0.146 119.912 120.200 -0.236 0.000 2.031 186 E HA -0.199 4.151 4.350 0.000 0.000 0.193 186 E C 1.881 178.396 176.600 -0.142 0.000 0.994 186 E CA 1.246 57.463 56.400 -0.305 0.000 0.800 186 E CB -0.407 28.927 29.700 -0.610 0.000 0.752 186 E HN 0.503 nan 8.360 nan 0.000 0.447 187 W N 1.438 122.733 121.300 -0.009 0.000 2.363 187 W HA -0.178 4.482 4.660 0.000 0.000 0.296 187 W C 2.573 179.057 176.519 -0.057 0.000 1.212 187 W CA 0.269 57.587 57.345 -0.045 0.000 1.260 187 W CB -0.308 29.093 29.460 -0.098 0.000 1.131 187 W HN 0.176 nan 8.180 nan 0.000 0.530 188 Q N 0.367 120.256 119.800 0.148 0.000 2.084 188 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 188 Q C 2.512 178.548 176.000 0.061 0.000 0.978 188 Q CA 1.776 57.624 55.803 0.074 0.000 0.844 188 Q CB -0.565 28.201 28.738 0.046 0.000 0.898 188 Q HN 0.331 nan 8.270 nan 0.000 0.426 189 A N 0.310 123.157 122.820 0.044 0.000 2.015 189 A HA -0.105 4.215 4.320 0.000 0.000 0.219 189 A C 1.837 179.450 177.584 0.049 0.000 1.163 189 A CA 1.047 53.103 52.037 0.031 0.000 0.646 189 A CB -0.292 18.711 19.000 0.005 0.000 0.806 189 A HN 0.301 nan 8.150 nan 0.000 0.448 190 M N -1.287 118.364 119.600 0.086 0.000 2.618 190 M HA 0.155 4.635 4.480 0.000 0.000 0.240 190 M C 1.307 177.657 176.300 0.083 0.000 1.123 190 M CA 0.781 56.142 55.300 0.102 0.000 1.060 190 M CB 0.248 32.958 32.600 0.183 0.000 1.535 190 M HN 0.611 nan 8.290 nan 0.000 0.507 191 G N 0.628 109.472 108.800 0.072 0.000 2.143 191 G HA2 -0.203 3.757 3.960 0.000 0.000 0.249 191 G HA3 -0.203 3.757 3.960 0.000 0.000 0.249 191 G C 0.047 174.970 174.900 0.037 0.000 0.981 191 G CA -0.180 44.954 45.100 0.057 0.000 0.665 191 G HN 0.306 nan 8.290 nan 0.000 0.528 192 V N 1.900 121.832 119.914 0.031 0.000 2.599 192 V HA 0.184 4.304 4.120 0.000 0.000 0.300 192 V C 1.889 177.934 176.094 -0.082 0.000 1.034 192 V CA 1.071 63.344 62.300 -0.045 0.000 1.115 192 V CB 1.125 32.897 31.823 -0.085 0.000 0.934 192 V HN 0.408 nan 8.190 nan 0.000 0.485 193 M N 3.569 123.106 119.600 -0.106 0.000 2.236 193 M HA 0.090 4.570 4.480 0.000 0.000 0.266 193 M C 0.690 176.887 176.300 -0.173 0.000 1.070 193 M CA 1.354 56.578 55.300 -0.128 0.000 1.137 193 M CB -0.134 32.409 32.600 -0.095 0.000 1.378 193 M HN 0.985 nan 8.290 nan 0.000 0.426 194 N N -2.213 116.360 118.700 -0.212 0.000 3.116 194 N HA 0.296 5.036 4.740 0.000 0.000 0.244 194 N C -1.817 173.516 175.510 -0.294 0.000 1.485 194 N CA -0.925 52.000 53.050 -0.207 0.000 0.884 194 N CB 1.076 39.503 38.487 -0.100 0.000 1.415 194 N HN -0.038 nan 8.380 nan 0.000 0.524 195 Y N -0.587 119.661 120.300 -0.086 0.000 2.377 195 Y HA 0.497 5.047 4.550 0.000 0.000 0.339 195 Y C -0.184 175.661 175.900 -0.091 0.000 1.011 195 Y CA -0.335 57.699 58.100 -0.109 0.000 1.093 195 Y CB 1.844 40.217 38.460 -0.144 0.000 1.201 195 Y HN 0.875 nan 8.280 nan 0.000 0.455 196 E N 0.388 120.651 120.200 0.106 0.000 2.408 196 E HA 0.465 4.815 4.350 0.000 0.000 0.266 196 E C -1.093 175.531 176.600 0.041 0.000 1.025 196 E CA -0.795 55.639 56.400 0.057 0.000 0.881 196 E CB 1.177 30.898 29.700 0.034 0.000 1.660 196 E HN 0.527 nan 8.360 nan 0.000 0.458 197 M N -0.506 119.113 119.600 0.032 0.000 2.340 197 M HA 0.336 4.816 4.480 0.000 0.000 0.345 197 M C -0.173 176.135 176.300 0.013 0.000 1.008 197 M CA 0.259 55.573 55.300 0.023 0.000 0.987 197 M CB 0.674 33.295 32.600 0.036 0.000 1.598 197 M HN 0.559 nan 8.290 nan 0.000 0.569 198 E N -0.891 119.315 120.200 0.009 0.000 2.505 198 E HA 0.053 4.403 4.350 0.000 0.000 0.212 198 E C 1.803 178.396 176.600 -0.013 0.000 0.825 198 E CA 0.669 57.068 56.400 -0.002 0.000 1.333 198 E CB 0.373 30.075 29.700 0.003 0.000 1.319 198 E HN 0.296 nan 8.360 nan 0.000 0.658 199 S N 1.157 116.851 115.700 -0.009 0.000 2.370 199 S HA -0.185 4.285 4.470 0.000 0.000 0.226 199 S C 2.241 176.830 174.600 -0.019 0.000 1.033 199 S CA 1.188 59.380 58.200 -0.014 0.000 1.011 199 S CB -0.425 62.768 63.200 -0.011 0.000 0.852 199 S HN 0.239 nan 8.310 nan 0.000 0.457 200 A N 1.773 124.585 122.820 -0.013 0.000 1.883 200 A HA -0.078 4.242 4.320 0.000 0.000 0.217 200 A C 2.488 180.068 177.584 -0.008 0.000 1.186 200 A CA 2.327 54.363 52.037 -0.001 0.000 0.624 200 A CB -1.810 17.196 19.000 0.010 0.000 0.822 200 A HN 0.587 nan 8.150 nan 0.000 0.444 201 T N -0.056 114.484 114.554 -0.024 0.000 2.674 201 T HA -0.144 4.206 4.350 0.000 0.000 0.265 201 T C 1.889 176.496 174.700 -0.155 0.000 1.039 201 T CA 1.587 63.649 62.100 -0.063 0.000 1.150 201 T CB -0.441 68.398 68.868 -0.049 0.000 0.864 201 T HN 0.383 nan 8.240 nan 0.000 0.427 202 L N 0.874 122.017 121.223 -0.133 0.000 2.012 202 L HA -0.008 4.332 4.340 0.000 0.000 0.210 202 L C 2.180 178.960 176.870 -0.150 0.000 1.073 202 L CA 1.696 56.429 54.840 -0.177 0.000 0.748 202 L CB -0.559 41.433 42.059 -0.113 0.000 0.891 202 L HN 0.244 nan 8.230 nan 0.000 0.431 203 L N -1.284 119.899 121.223 -0.068 0.000 2.093 203 L HA -0.146 4.194 4.340 0.000 0.000 0.208 203 L C 2.361 179.239 176.870 0.014 0.000 1.085 203 L CA 1.520 56.352 54.840 -0.013 0.000 0.755 203 L CB -1.139 40.931 42.059 0.017 0.000 0.904 203 L HN 0.304 nan 8.230 nan 0.000 0.435 204 T N 0.675 115.231 114.554 0.002 0.000 2.701 204 T HA -0.211 4.139 4.350 0.000 0.000 0.263 204 T C 1.864 176.488 174.700 -0.126 0.000 1.040 204 T CA 1.855 63.979 62.100 0.040 0.000 1.147 204 T CB -0.254 68.652 68.868 0.063 0.000 0.865 204 T HN 0.431 nan 8.240 nan 0.000 0.426 205 M N 0.253 119.649 119.600 -0.340 0.000 2.279 205 M HA -0.012 4.468 4.480 0.000 0.000 0.264 205 M C 2.076 178.140 176.300 -0.393 0.000 1.062 205 M CA 1.477 56.369 55.300 -0.680 0.000 1.099 205 M CB -0.928 30.802 32.600 -1.449 0.000 1.394 205 M HN 0.193 nan 8.290 nan 0.000 0.426 206 C N 1.068 120.222 119.300 -0.244 0.000 2.522 206 C HA 0.264 4.724 4.460 0.000 0.000 0.280 206 C C 3.216 178.204 174.990 -0.003 0.000 1.303 206 C CA 0.806 59.756 59.018 -0.114 0.000 1.709 206 C CB -0.913 26.785 27.740 -0.071 0.000 2.071 206 C HN 0.757 nan 8.230 nan 0.000 0.492 207 A N 1.032 123.885 122.820 0.055 0.000 2.067 207 A HA -0.104 4.216 4.320 0.000 0.000 0.219 207 A C 2.110 179.811 177.584 0.195 0.000 1.158 207 A CA 1.980 54.123 52.037 0.175 0.000 0.661 207 A CB -0.544 18.634 19.000 0.296 0.000 0.801 207 A HN 0.696 nan 8.150 nan 0.000 0.452 208 S N -1.974 113.721 115.700 -0.008 0.000 2.556 208 S HA 0.173 4.643 4.470 0.000 0.000 0.216 208 S C 1.053 175.620 174.600 -0.055 0.000 0.970 208 S CA 0.297 58.392 58.200 -0.175 0.000 0.912 208 S CB 0.127 63.007 63.200 -0.533 0.000 0.790 208 S HN 0.627 nan 8.310 nan 0.000 0.504 209 Q N -0.144 119.652 119.800 -0.007 0.000 2.113 209 Q HA 0.326 4.666 4.340 0.000 0.000 0.225 209 Q C 0.889 176.915 176.000 0.043 0.000 0.786 209 Q CA 0.242 56.056 55.803 0.018 0.000 0.989 209 Q CB 1.180 29.922 28.738 0.007 0.000 1.174 209 Q HN 0.676 nan 8.270 nan 0.000 0.470 210 G N 1.313 110.147 108.800 0.057 0.000 2.157 210 G HA2 -0.256 3.704 3.960 0.000 0.000 0.248 210 G HA3 -0.256 3.704 3.960 0.000 0.000 0.248 210 G C -0.024 174.923 174.900 0.077 0.000 0.979 210 G CA -0.008 45.132 45.100 0.067 0.000 0.650 210 G HN 0.208 nan 8.290 nan 0.000 0.529 211 L N 0.507 121.782 121.223 0.087 0.000 2.334 211 L HA 0.591 4.931 4.340 0.000 0.000 0.277 211 L C 1.132 178.082 176.870 0.134 0.000 1.075 211 L CA -0.935 53.985 54.840 0.134 0.000 0.804 211 L CB 0.929 43.109 42.059 0.201 0.000 1.174 211 L HN 0.045 nan 8.230 nan 0.000 0.438 212 R N 2.038 122.622 120.500 0.141 0.000 2.308 212 R HA 0.703 5.043 4.340 0.000 0.000 0.305 212 R C -0.591 175.804 176.300 0.158 0.000 1.053 212 R CA -0.404 55.767 56.100 0.119 0.000 0.957 212 R CB 1.280 31.627 30.300 0.078 0.000 1.022 212 R HN 0.740 nan 8.270 nan 0.000 0.461 213 A N 1.561 124.453 122.820 0.121 0.000 2.449 213 A HA 0.769 5.089 4.320 0.000 0.000 0.302 213 A C -0.668 176.961 177.584 0.075 0.000 1.048 213 A CA -0.647 51.462 52.037 0.120 0.000 0.708 213 A CB 2.150 21.199 19.000 0.083 0.000 1.274 213 A HN 0.760 nan 8.150 nan 0.000 0.410 214 G N -0.012 108.829 108.800 0.068 0.000 2.563 214 G HA2 0.657 4.617 3.960 0.000 0.000 0.302 214 G HA3 0.657 4.617 3.960 0.000 0.000 0.302 214 G C -1.204 173.717 174.900 0.034 0.000 1.301 214 G CA -0.558 44.564 45.100 0.037 0.000 0.965 214 G HN 1.006 nan 8.290 nan 0.000 0.480 215 M N 2.167 121.779 119.600 0.020 0.000 2.213 215 M HA 0.692 5.172 4.480 0.000 0.000 0.286 215 M C -1.789 174.518 176.300 0.012 0.000 1.008 215 M CA -0.826 54.485 55.300 0.017 0.000 0.937 215 M CB 1.912 34.519 32.600 0.012 0.000 1.600 215 M HN 0.592 nan 8.290 nan 0.000 0.450 216 V N 4.264 124.187 119.914 0.015 0.000 2.789 216 V HA 1.039 5.159 4.120 0.000 0.000 0.311 216 V C -1.508 174.598 176.094 0.018 0.000 1.073 216 V CA 0.034 62.342 62.300 0.014 0.000 0.921 216 V CB 1.935 33.765 31.823 0.011 0.000 1.009 216 V HN 1.133 nan 8.190 nan 0.000 0.426 217 A N 3.784 126.617 122.820 0.021 0.000 2.515 217 A HA 0.910 5.230 4.320 0.000 0.000 0.298 217 A C -0.286 177.315 177.584 0.029 0.000 1.059 217 A CA -0.140 51.910 52.037 0.023 0.000 0.698 217 A CB 1.937 20.947 19.000 0.018 0.000 1.289 217 A HN 1.494 nan 8.150 nan 0.000 0.404 218 G N 0.141 108.958 108.800 0.029 0.000 2.343 218 G HA2 0.527 4.487 3.960 0.000 0.000 0.319 218 G HA3 0.527 4.487 3.960 0.000 0.000 0.319 218 G C -0.560 174.352 174.900 0.020 0.000 1.126 218 G CA -0.375 44.743 45.100 0.029 0.000 0.889 218 G HN 0.917 nan 8.290 nan 0.000 0.457 219 V N 4.049 123.971 119.914 0.014 0.000 2.415 219 V HA 0.082 4.202 4.120 0.000 0.000 0.267 219 V C 1.289 177.385 176.094 0.002 0.000 1.042 219 V CA 0.081 62.384 62.300 0.004 0.000 1.000 219 V CB 0.249 32.069 31.823 -0.005 0.000 1.015 219 V HN 0.769 nan 8.190 nan 0.000 0.478 220 I N 3.044 123.620 120.570 0.010 0.000 3.854 220 I HA 0.434 4.604 4.170 0.000 0.000 0.312 220 I C 0.381 176.506 176.117 0.013 0.000 1.273 220 I CA 0.418 61.724 61.300 0.011 0.000 1.298 220 I CB 0.704 38.715 38.000 0.019 0.000 1.071 220 I HN 0.399 nan 8.210 nan 0.000 0.428 221 V N 1.401 121.323 119.914 0.013 0.000 3.012 221 V HA 0.454 4.574 4.120 0.000 0.000 0.307 221 V C -1.587 174.507 176.094 -0.000 0.000 1.166 221 V CA -0.614 61.694 62.300 0.012 0.000 0.974 221 V CB 2.502 34.341 31.823 0.027 0.000 1.040 221 V HN 0.339 nan 8.190 nan 0.000 0.428 222 N N 4.030 122.728 118.700 -0.004 0.000 2.407 222 N HA 0.388 5.128 4.740 0.000 0.000 0.277 222 N C 0.594 176.105 175.510 0.002 0.000 0.995 222 N CA -0.603 52.438 53.050 -0.015 0.000 0.903 222 N CB 1.911 40.379 38.487 -0.031 0.000 1.218 222 N HN 0.543 nan 8.380 nan 0.000 0.487 223 R N 0.875 121.382 120.500 0.011 0.000 2.237 223 R HA -0.038 4.302 4.340 0.000 0.000 0.219 223 R C 1.374 177.692 176.300 0.030 0.000 1.080 223 R CA 1.083 57.202 56.100 0.031 0.000 0.995 223 R CB -0.591 29.748 30.300 0.065 0.000 0.875 223 R HN 0.688 nan 8.270 nan 0.000 0.462 224 T N -2.186 112.378 114.554 0.016 0.000 3.113 224 T HA -0.028 4.322 4.350 0.000 0.000 0.256 224 T C 1.614 176.322 174.700 0.013 0.000 1.131 224 T CA 0.502 62.612 62.100 0.015 0.000 1.074 224 T CB 0.211 69.082 68.868 0.005 0.000 0.944 224 T HN 0.428 nan 8.240 nan 0.000 0.516 225 Q N 0.615 120.422 119.800 0.011 0.000 2.631 225 Q HA 0.305 4.645 4.340 0.000 0.000 0.220 225 Q C 0.415 176.425 176.000 0.016 0.000 0.819 225 Q CA -0.415 55.394 55.803 0.011 0.000 0.914 225 Q CB 0.199 28.940 28.738 0.005 0.000 1.248 225 Q HN 0.641 nan 8.270 nan 0.000 0.629 226 Q N -0.790 119.020 119.800 0.017 0.000 2.534 226 Q HA 0.430 4.770 4.340 0.000 0.000 0.290 226 Q C -0.312 175.705 176.000 0.028 0.000 0.991 226 Q CA -0.617 55.199 55.803 0.023 0.000 0.783 226 Q CB 1.589 30.338 28.738 0.020 0.000 1.470 226 Q HN 0.015 nan 8.270 nan 0.000 0.406 227 E N 0.433 120.655 120.200 0.037 0.000 2.244 227 E HA 0.230 4.580 4.350 0.000 0.000 0.196 227 E C -0.336 176.295 176.600 0.052 0.000 0.939 227 E CA 0.321 56.750 56.400 0.047 0.000 0.884 227 E CB 0.532 30.269 29.700 0.061 0.000 0.850 227 E HN 0.625 nan 8.360 nan 0.000 0.481 228 I N 2.899 123.495 120.570 0.044 0.000 2.297 228 I HA 0.336 4.506 4.170 0.000 0.000 0.291 228 I C -2.165 173.970 176.117 0.030 0.000 1.033 228 I CA -2.124 59.201 61.300 0.041 0.000 1.253 228 I CB 1.057 39.079 38.000 0.037 0.000 1.396 228 I HN -0.054 nan 8.210 nan 0.000 0.476 229 P HA 0.239 nan 4.420 nan 0.000 0.276 229 P C -0.744 176.565 177.300 0.014 0.000 1.252 229 P CA -0.753 62.359 63.100 0.020 0.000 0.802 229 P CB 0.573 32.286 31.700 0.022 0.000 1.035 230 N N -0.503 118.203 118.700 0.009 0.000 2.530 230 N HA 0.301 5.041 4.740 0.000 0.000 0.273 230 N C 1.151 176.663 175.510 0.004 0.000 1.173 230 N CA -0.068 52.986 53.050 0.006 0.000 0.967 230 N CB 0.719 39.208 38.487 0.002 0.000 1.109 230 N HN 0.350 nan 8.380 nan 0.000 0.453 231 A N 2.774 125.596 122.820 0.003 0.000 1.855 231 A HA -0.129 4.191 4.320 0.000 0.000 0.215 231 A C 1.876 179.459 177.584 -0.001 0.000 1.191 231 A CA 1.135 53.173 52.037 0.001 0.000 0.613 231 A CB -0.670 18.330 19.000 0.000 0.000 0.829 231 A HN 0.840 nan 8.150 nan 0.000 0.442 232 E N -0.546 119.654 120.200 -0.001 0.000 2.106 232 E HA -0.125 4.225 4.350 0.000 0.000 0.192 232 E C 2.047 178.646 176.600 -0.002 0.000 0.984 232 E CA 1.611 58.010 56.400 -0.001 0.000 0.806 232 E CB -0.193 29.506 29.700 -0.001 0.000 0.750 232 E HN 0.598 nan 8.360 nan 0.000 0.458 233 T N 1.061 115.613 114.554 -0.004 0.000 2.833 233 T HA -0.126 4.224 4.350 0.000 0.000 0.269 233 T C 1.925 176.622 174.700 -0.006 0.000 1.054 233 T CA 1.058 63.153 62.100 -0.008 0.000 1.135 233 T CB -0.107 68.755 68.868 -0.010 0.000 0.869 233 T HN 0.175 nan 8.240 nan 0.000 0.466 234 M N 0.956 120.555 119.600 -0.001 0.000 2.159 234 M HA -0.113 4.367 4.480 0.000 0.000 0.263 234 M C 2.944 179.245 176.300 0.002 0.000 1.063 234 M CA 1.790 57.091 55.300 0.001 0.000 1.110 234 M CB -0.388 32.214 32.600 0.002 0.000 1.374 234 M HN 0.377 nan 8.290 nan 0.000 0.411 235 K N 0.571 120.972 120.400 0.001 0.000 2.062 235 K HA -0.162 4.158 4.320 0.000 0.000 0.205 235 K C 1.571 178.178 176.600 0.011 0.000 1.051 235 K CA 1.600 57.888 56.287 0.001 0.000 0.941 235 K CB -1.191 31.308 32.500 -0.002 0.000 0.719 235 K HN 0.698 nan 8.250 nan 0.000 0.440 236 Q N -0.003 119.806 119.800 0.015 0.000 2.230 236 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 236 Q C 1.807 177.839 176.000 0.053 0.000 0.963 236 Q CA 1.837 57.660 55.803 0.034 0.000 0.866 236 Q CB -0.459 28.293 28.738 0.022 0.000 0.931 236 Q HN 0.450 nan 8.270 nan 0.000 0.452 237 T N 1.249 115.816 114.554 0.021 0.000 2.857 237 T HA -0.141 4.209 4.350 0.000 0.000 0.266 237 T C 1.538 176.273 174.700 0.058 0.000 1.048 237 T CA 1.377 63.491 62.100 0.024 0.000 1.139 237 T CB -0.100 68.766 68.868 -0.004 0.000 0.874 237 T HN 0.471 nan 8.240 nan 0.000 0.455 238 E N 0.778 120.999 120.200 0.036 0.000 2.051 238 E HA -0.144 4.206 4.350 0.000 0.000 0.192 238 E C 2.408 179.028 176.600 0.034 0.000 0.991 238 E CA 1.200 57.616 56.400 0.027 0.000 0.799 238 E CB -0.169 29.536 29.700 0.007 0.000 0.748 238 E HN 0.336 nan 8.360 nan 0.000 0.449 239 S N -0.733 114.991 115.700 0.040 0.000 2.382 239 S HA -0.193 4.277 4.470 0.000 0.000 0.228 239 S C 1.930 176.556 174.600 0.044 0.000 1.027 239 S CA 0.937 59.155 58.200 0.030 0.000 0.991 239 S CB -0.339 62.878 63.200 0.029 0.000 0.823 239 S HN 0.430 nan 8.310 nan 0.000 0.469 240 H N 0.366 119.428 119.070 -0.013 0.000 2.326 240 H HA -0.002 4.554 4.556 0.000 0.000 0.301 240 H C 2.342 177.663 175.328 -0.012 0.000 1.081 240 H CA 1.480 57.521 56.048 -0.011 0.000 1.334 240 H CB -0.281 29.476 29.762 -0.008 0.000 1.385 240 H HN 0.529 nan 8.280 nan 0.000 0.504 241 A N 0.247 123.132 122.820 0.108 0.000 1.898 241 A HA -0.081 4.239 4.320 0.000 0.000 0.216 241 A C 2.755 180.345 177.584 0.010 0.000 1.181 241 A CA 1.205 53.273 52.037 0.052 0.000 0.620 241 A CB -0.747 18.282 19.000 0.048 0.000 0.819 241 A HN 0.241 nan 8.150 nan 0.000 0.442 242 V N -0.018 119.897 119.914 0.001 0.000 2.407 242 V HA -0.248 3.872 4.120 0.000 0.000 0.248 242 V C 2.531 178.604 176.094 -0.034 0.000 1.055 242 V CA 2.427 64.717 62.300 -0.017 0.000 1.049 242 V CB -0.566 31.243 31.823 -0.023 0.000 0.662 242 V HN 0.612 nan 8.190 nan 0.000 0.455 243 K N -0.113 120.255 120.400 -0.054 0.000 2.097 243 K HA -0.111 4.209 4.320 0.000 0.000 0.206 243 K C 1.849 178.405 176.600 -0.073 0.000 1.049 243 K CA 1.491 57.730 56.287 -0.080 0.000 0.933 243 K CB -0.269 32.148 32.500 -0.137 0.000 0.717 243 K HN 0.433 nan 8.250 nan 0.000 0.442 244 I N -0.693 119.839 120.570 -0.064 0.000 2.233 244 I HA -0.226 3.944 4.170 0.000 0.000 0.243 244 I C 2.086 178.184 176.117 -0.032 0.000 1.093 244 I CA 0.742 62.014 61.300 -0.047 0.000 1.380 244 I CB -0.153 37.831 38.000 -0.026 0.000 1.067 244 I HN -0.005 nan 8.210 nan 0.000 0.413 245 V N 0.243 120.144 119.914 -0.022 0.000 2.626 245 V HA -0.182 3.938 4.120 0.000 0.000 0.252 245 V C 2.262 178.345 176.094 -0.019 0.000 1.067 245 V CA 1.522 63.813 62.300 -0.015 0.000 1.081 245 V CB 0.188 32.008 31.823 -0.004 0.000 0.686 245 V HN 0.216 nan 8.190 nan 0.000 0.468 246 V N -0.250 119.649 119.914 -0.025 0.000 2.407 246 V HA -0.138 3.982 4.120 0.000 0.000 0.245 246 V C 2.481 178.558 176.094 -0.028 0.000 1.041 246 V CA 1.978 64.263 62.300 -0.025 0.000 1.040 246 V CB -0.531 31.276 31.823 -0.027 0.000 0.671 246 V HN 0.602 nan 8.190 nan 0.000 0.455 247 E N 0.966 121.146 120.200 -0.034 0.000 2.110 247 E HA -0.164 4.186 4.350 0.000 0.000 0.193 247 E C 2.093 178.673 176.600 -0.033 0.000 0.988 247 E CA 1.588 57.967 56.400 -0.035 0.000 0.804 247 E CB -0.405 29.268 29.700 -0.043 0.000 0.745 247 E HN 0.519 nan 8.360 nan 0.000 0.458 248 A N 0.469 123.270 122.820 -0.032 0.000 1.929 248 A HA 0.057 4.377 4.320 0.000 0.000 0.216 248 A C 2.387 179.953 177.584 -0.030 0.000 1.176 248 A CA 1.645 53.662 52.037 -0.033 0.000 0.628 248 A CB -0.784 18.197 19.000 -0.031 0.000 0.816 248 A HN 0.348 nan 8.150 nan 0.000 0.444 249 A N -0.382 122.423 122.820 -0.026 0.000 1.972 249 A HA -0.139 4.181 4.320 0.000 0.000 0.219 249 A C 2.204 179.773 177.584 -0.026 0.000 1.169 249 A CA 1.498 53.519 52.037 -0.025 0.000 0.635 249 A CB -0.446 18.541 19.000 -0.023 0.000 0.810 249 A HN 0.517 nan 8.150 nan 0.000 0.446 250 R N -0.852 119.633 120.500 -0.024 0.000 2.096 250 R HA -0.079 4.261 4.340 0.000 0.000 0.235 250 R C 2.324 178.611 176.300 -0.022 0.000 1.127 250 R CA 1.578 57.665 56.100 -0.022 0.000 0.968 250 R CB -0.157 30.130 30.300 -0.022 0.000 0.861 250 R HN 0.478 nan 8.270 nan 0.000 0.440 251 R N -0.338 120.147 120.500 -0.025 0.000 2.148 251 R HA -0.002 4.338 4.340 0.000 0.000 0.223 251 R C 1.829 178.115 176.300 -0.024 0.000 1.088 251 R CA 0.771 56.856 56.100 -0.026 0.000 0.985 251 R CB 0.094 30.375 30.300 -0.032 0.000 0.880 251 R HN 0.180 nan 8.270 nan 0.000 0.451 252 L N 0.040 121.248 121.223 -0.025 0.000 2.477 252 L HA 0.122 4.462 4.340 0.000 0.000 0.220 252 L C 0.610 177.467 176.870 -0.022 0.000 1.106 252 L CA -0.015 54.811 54.840 -0.023 0.000 0.851 252 L CB 0.109 42.153 42.059 -0.026 0.000 0.994 252 L HN 0.050 nan 8.230 nan 0.000 0.462 253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 253 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502