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 3hay_1_A DATA FIRST_RESID 11 DATA SEQUENCE RILPADIKRE VLIKDENAET NPDWGFPPEK RPIEMHIQFG VINLDKPPGP DATA SEQUENCE TSHEVVAWIK KILNLEKAGH GGTLDPKVSG VLPVALEKAT RVVQALLPAG DATA SEQUENCE KEYVALMHLH GDVPEDKIIQ VMKEFEGEII QRPPLRSAVK RRLRTRKVYY DATA SEQUENCE IEVLEIEGRD VLFRVGVEAG TYIRSLIHHI GLALGVGAHM SELRRTRSGP DATA SEQUENCE FKEDETLITL HDLVDYYYFW KEDGIEEYFR KAIQPMEKAV EHLPKVWIKD DATA SEQUENCE SAVAAVTHGA DLAVPGIAKL HAGIKRGDLV AIMTLKDELV ALGKAMMTSQ DATA SEQUENCE EMLEKTKGIA VDVEKVFMPR DWYPKLW 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 175.880 176.300 -0.701 0.000 0.893 11 R CA 0.000 55.622 56.100 -0.796 0.000 0.921 11 R CB 0.000 30.096 30.300 -0.340 0.000 0.687 12 I N -2.170 118.146 120.570 -0.422 0.000 3.239 12 I HA 0.704 4.876 4.170 0.004 0.000 0.314 12 I C -0.939 175.132 176.117 -0.077 0.000 1.126 12 I CA -1.522 59.674 61.300 -0.174 0.000 0.973 12 I CB 1.618 39.544 38.000 -0.124 0.000 1.252 12 I HN -0.289 nan 8.210 nan 0.000 0.463 13 L N 1.160 122.304 121.223 -0.131 0.000 2.279 13 L HA 0.599 4.942 4.340 0.004 0.000 0.262 13 L C -1.957 174.755 176.870 -0.263 0.000 1.019 13 L CA -1.408 53.237 54.840 -0.324 0.000 0.823 13 L CB 1.334 43.238 42.059 -0.258 0.000 1.358 13 L HN 0.379 nan 8.230 nan 0.000 0.432 14 P HA -0.090 nan 4.420 nan 0.000 0.222 14 P C 0.887 178.154 177.300 -0.055 0.000 1.147 14 P CA 1.081 64.105 63.100 -0.126 0.000 0.790 14 P CB 0.236 31.897 31.700 -0.065 0.000 0.780 15 A N -0.572 122.213 122.820 -0.060 0.000 2.016 15 A HA -0.123 4.199 4.320 0.004 0.000 0.217 15 A C 1.981 179.557 177.584 -0.013 0.000 1.162 15 A CA 1.287 53.331 52.037 0.012 0.000 0.662 15 A CB -0.910 18.076 19.000 -0.025 0.000 0.812 15 A HN 0.044 nan 8.150 nan 0.000 0.450 16 D N 0.201 120.569 120.400 -0.053 0.000 2.149 16 D HA -0.021 4.622 4.640 0.004 0.000 0.201 16 D C 0.615 176.888 176.300 -0.044 0.000 0.972 16 D CA 0.514 54.484 54.000 -0.050 0.000 0.835 16 D CB -0.237 40.524 40.800 -0.065 0.000 0.966 16 D HN 0.443 nan 8.370 nan 0.000 0.476 17 I N 2.304 122.843 120.570 -0.051 0.000 2.907 17 I HA -0.124 4.048 4.170 0.004 0.000 0.285 17 I C 0.690 176.771 176.117 -0.060 0.000 1.189 17 I CA 0.532 61.802 61.300 -0.050 0.000 1.376 17 I CB -0.053 37.919 38.000 -0.048 0.000 1.420 17 I HN -0.315 nan 8.210 nan 0.000 0.544 18 K N 7.655 128.022 120.400 -0.054 0.000 2.297 18 K HA 0.278 4.601 4.320 0.004 0.000 0.286 18 K C 0.496 177.037 176.600 -0.098 0.000 1.053 18 K CA -0.696 55.553 56.287 -0.062 0.000 0.940 18 K CB 1.018 33.504 32.500 -0.023 0.000 1.019 18 K HN 0.490 nan 8.250 nan 0.000 0.475 19 R N 1.927 122.301 120.500 -0.208 0.000 2.743 19 R HA 0.274 4.616 4.340 0.004 0.000 0.167 19 R C 0.056 176.309 176.300 -0.079 0.000 0.873 19 R CA -0.333 55.617 56.100 -0.250 0.000 1.366 19 R CB 0.033 29.939 30.300 -0.656 0.000 0.940 19 R HN 0.619 nan 8.270 nan 0.000 0.545 20 E N 0.184 120.401 120.200 0.027 0.000 2.354 20 E HA 0.176 4.528 4.350 0.004 0.000 0.283 20 E C -1.503 175.250 176.600 0.255 0.000 0.938 20 E CA -0.438 56.044 56.400 0.135 0.000 0.777 20 E CB 2.452 32.185 29.700 0.055 0.000 1.222 20 E HN 0.197 nan 8.360 nan 0.000 0.423 21 V N 4.818 124.841 119.914 0.182 0.000 2.470 21 V HA 0.216 4.338 4.120 0.004 0.000 0.276 21 V C 0.374 176.486 176.094 0.031 0.000 1.040 21 V CA 0.053 62.400 62.300 0.078 0.000 1.008 21 V CB 0.170 31.866 31.823 -0.211 0.000 0.990 21 V HN 0.466 nan 8.190 nan 0.000 0.477 22 L N 5.707 126.969 121.223 0.064 0.000 2.331 22 L HA 0.600 4.942 4.340 0.004 0.000 0.275 22 L C -0.432 176.448 176.870 0.017 0.000 1.022 22 L CA -0.718 54.145 54.840 0.038 0.000 0.812 22 L CB 1.795 43.889 42.059 0.060 0.000 1.257 22 L HN 0.430 nan 8.230 nan 0.000 0.435 23 I N 2.075 122.645 120.570 -0.000 0.000 2.330 23 I HA 0.207 4.379 4.170 0.004 0.000 0.286 23 I C 0.608 176.728 176.117 0.005 0.000 1.025 23 I CA -0.148 61.146 61.300 -0.010 0.000 1.197 23 I CB 1.101 39.083 38.000 -0.030 0.000 1.358 23 I HN 0.795 nan 8.210 nan 0.000 0.467 24 K N 2.986 123.396 120.400 0.016 0.000 2.262 24 K HA 0.033 4.355 4.320 0.004 0.000 0.200 24 K C -0.370 176.237 176.600 0.013 0.000 1.049 24 K CA 0.766 57.064 56.287 0.018 0.000 0.979 24 K CB 0.525 33.042 32.500 0.029 0.000 0.773 24 K HN 0.594 nan 8.250 nan 0.000 0.474 25 D N -0.450 119.955 120.400 0.009 0.000 2.890 25 D HA 0.117 4.759 4.640 0.004 0.000 0.233 25 D C -0.668 175.628 176.300 -0.007 0.000 1.306 25 D CA -0.240 53.763 54.000 0.005 0.000 0.929 25 D CB 1.846 42.654 40.800 0.014 0.000 1.512 25 D HN -0.055 nan 8.370 nan 0.000 0.568 26 E N 1.040 121.233 120.200 -0.012 0.000 2.276 26 E HA 0.134 4.487 4.350 0.004 0.000 0.193 26 E C 0.964 177.552 176.600 -0.021 0.000 0.983 26 E CA 0.293 56.678 56.400 -0.024 0.000 0.861 26 E CB 0.275 29.960 29.700 -0.024 0.000 0.817 26 E HN 0.274 nan 8.360 nan 0.000 0.485 27 N N 0.752 119.445 118.700 -0.011 0.000 2.353 27 N HA 0.109 4.852 4.740 0.004 0.000 0.185 27 N C -0.113 175.396 175.510 -0.002 0.000 1.098 27 N CA 0.304 53.349 53.050 -0.008 0.000 0.872 27 N CB 0.439 38.924 38.487 -0.004 0.000 0.970 27 N HN 0.036 nan 8.380 nan 0.000 0.467 28 A N 2.176 124.998 122.820 0.004 0.000 2.473 28 A HA 0.118 4.441 4.320 0.004 0.000 0.282 28 A C 0.590 178.180 177.584 0.011 0.000 1.163 28 A CA -0.230 51.816 52.037 0.016 0.000 0.827 28 A CB -0.297 18.718 19.000 0.025 0.000 1.098 28 A HN 0.320 nan 8.150 nan 0.000 0.515 29 E N 1.732 121.940 120.200 0.013 0.000 2.227 29 E HA 0.558 4.911 4.350 0.004 0.000 0.268 29 E C -0.394 176.215 176.600 0.015 0.000 0.990 29 E CA -0.754 55.647 56.400 0.001 0.000 0.856 29 E CB 1.193 30.884 29.700 -0.015 0.000 1.159 29 E HN 0.325 nan 8.360 nan 0.000 0.401 30 T N 0.861 115.416 114.554 0.001 0.000 2.867 30 T HA 0.160 4.512 4.350 0.004 0.000 0.282 30 T C -0.501 174.160 174.700 -0.066 0.000 1.000 30 T CA -0.795 61.314 62.100 0.014 0.000 1.042 30 T CB 0.642 69.533 68.868 0.039 0.000 0.973 30 T HN 0.470 nan 8.240 nan 0.000 0.465 31 N N 4.523 123.150 118.700 -0.122 0.000 2.437 31 N HA 0.305 5.047 4.740 0.004 0.000 0.259 31 N C -1.684 173.582 175.510 -0.407 0.000 0.983 31 N CA -2.050 50.757 53.050 -0.406 0.000 0.937 31 N CB 2.046 39.962 38.487 -0.952 0.000 1.122 31 N HN 0.466 nan 8.380 nan 0.000 0.499 32 P HA 0.008 nan 4.420 nan 0.000 0.233 32 P C 0.090 177.174 177.300 -0.359 0.000 1.167 32 P CA 0.774 63.710 63.100 -0.274 0.000 0.770 32 P CB 0.658 32.237 31.700 -0.202 0.000 0.837 33 D N -1.367 118.711 120.400 -0.536 0.000 2.271 33 D HA -0.012 4.630 4.640 0.004 0.000 0.206 33 D C 0.577 176.611 176.300 -0.443 0.000 0.967 33 D CA 0.662 54.370 54.000 -0.487 0.000 0.867 33 D CB 0.021 40.533 40.800 -0.480 0.000 0.960 33 D HN 0.260 nan 8.370 nan 0.000 0.509 34 W N 1.293 122.366 121.300 -0.378 0.000 2.551 34 W HA 0.530 5.193 4.660 0.004 0.000 0.330 34 W C 0.950 176.869 176.519 -1.001 0.000 1.063 34 W CA -1.054 55.911 57.345 -0.633 0.000 1.222 34 W CB 0.396 29.561 29.460 -0.492 0.000 1.349 34 W HN 0.001 nan 8.180 nan 0.000 0.536 35 G N 1.453 109.585 108.800 -1.113 0.000 2.733 35 G HA2 -0.122 3.841 3.960 0.004 0.000 0.686 35 G HA3 -0.122 3.841 3.960 0.004 0.000 0.686 35 G C -1.754 172.449 174.900 -1.162 0.000 1.373 35 G CA -1.132 43.315 45.100 -1.089 0.000 0.838 35 G HN 0.349 nan 8.290 nan 0.000 0.588 36 F N 1.470 121.000 119.950 -0.700 0.000 2.499 36 F HA 0.546 5.075 4.527 0.004 0.000 0.333 36 F C -1.854 173.826 175.800 -0.199 0.000 1.138 36 F CA -1.786 55.893 58.000 -0.535 0.000 0.945 36 F CB 2.655 41.190 39.000 -0.775 0.000 1.181 36 F HN 0.368 nan 8.300 nan 0.000 0.435 37 P HA 0.279 nan 4.420 nan 0.000 0.278 37 P C -2.210 175.164 177.300 0.123 0.000 1.258 37 P CA -1.736 61.436 63.100 0.119 0.000 0.811 37 P CB 0.663 32.407 31.700 0.073 0.000 1.063 38 P HA -0.215 nan 4.420 nan 0.000 0.217 38 P C 1.041 178.362 177.300 0.036 0.000 1.148 38 P CA 1.658 64.829 63.100 0.118 0.000 0.834 38 P CB 0.012 31.776 31.700 0.107 0.000 0.783 39 E N -0.837 119.376 120.200 0.021 0.000 2.072 39 E HA -0.100 4.252 4.350 0.004 0.000 0.190 39 E C 1.141 177.732 176.600 -0.015 0.000 0.982 39 E CA 1.092 57.482 56.400 -0.016 0.000 0.803 39 E CB -0.361 29.334 29.700 -0.009 0.000 0.755 39 E HN 0.017 nan 8.360 nan 0.000 0.453 40 K N 0.578 120.992 120.400 0.023 0.000 2.811 40 K HA 0.224 4.547 4.320 0.004 0.000 0.217 40 K C -0.768 175.867 176.600 0.059 0.000 1.115 40 K CA -0.064 56.249 56.287 0.043 0.000 1.179 40 K CB 0.341 32.881 32.500 0.067 0.000 0.994 40 K HN -0.101 nan 8.250 nan 0.000 0.464 41 R N 1.053 121.567 120.500 0.023 0.000 2.265 41 R HA 0.278 4.620 4.340 0.004 0.000 0.319 41 R C -2.306 173.979 176.300 -0.025 0.000 1.006 41 R CA -1.938 54.166 56.100 0.008 0.000 0.880 41 R CB 0.653 31.033 30.300 0.134 0.000 1.077 41 R HN 0.018 nan 8.270 nan 0.000 0.454 42 P HA -0.036 nan 4.420 nan 0.000 0.267 42 P C 0.601 177.921 177.300 0.034 0.000 1.200 42 P CA -0.103 62.982 63.100 -0.024 0.000 0.772 42 P CB 0.539 32.206 31.700 -0.055 0.000 0.855 43 I N 2.137 122.724 120.570 0.028 0.000 2.423 43 I HA -0.269 3.904 4.170 0.004 0.000 0.254 43 I C 1.615 177.739 176.117 0.012 0.000 1.151 43 I CA 1.844 63.130 61.300 -0.022 0.000 1.421 43 I CB -0.275 37.648 38.000 -0.129 0.000 1.079 43 I HN 0.379 nan 8.210 nan 0.000 0.431 44 E N -0.461 119.797 120.200 0.097 0.000 2.072 44 E HA -0.201 4.152 4.350 0.004 0.000 0.190 44 E C 2.193 178.865 176.600 0.119 0.000 0.982 44 E CA 1.354 57.833 56.400 0.132 0.000 0.803 44 E CB -0.374 29.427 29.700 0.167 0.000 0.755 44 E HN 0.479 nan 8.360 nan 0.000 0.453 45 M N 0.128 119.817 119.600 0.147 0.000 2.159 45 M HA -0.195 4.288 4.480 0.004 0.000 0.263 45 M C 2.222 178.710 176.300 0.314 0.000 1.063 45 M CA 1.564 57.016 55.300 0.253 0.000 1.110 45 M CB -0.105 32.651 32.600 0.259 0.000 1.374 45 M HN 0.256 nan 8.290 nan 0.000 0.411 46 H N 0.217 119.361 119.070 0.124 0.000 2.456 46 H HA -0.108 4.451 4.556 0.004 0.000 0.296 46 H C 1.697 177.040 175.328 0.025 0.000 1.079 46 H CA 1.696 57.796 56.048 0.087 0.000 1.322 46 H CB 0.067 29.821 29.762 -0.013 0.000 1.388 46 H HN 0.474 nan 8.280 nan 0.000 0.538 47 I N 0.607 121.155 120.570 -0.037 0.000 2.333 47 I HA -0.223 3.950 4.170 0.004 0.000 0.246 47 I C 2.479 178.508 176.117 -0.147 0.000 1.106 47 I CA 0.394 61.630 61.300 -0.107 0.000 1.411 47 I CB -0.179 37.831 38.000 0.017 0.000 1.082 47 I HN 0.172 nan 8.210 nan 0.000 0.420 48 Q N 1.118 120.804 119.800 -0.190 0.000 2.050 48 Q HA -0.102 4.241 4.340 0.004 0.000 0.202 48 Q C 0.702 176.361 176.000 -0.569 0.000 0.980 48 Q CA 1.587 57.118 55.803 -0.452 0.000 0.840 48 Q CB -0.477 27.826 28.738 -0.724 0.000 0.898 48 Q HN 0.474 nan 8.270 nan 0.000 0.424 49 F N 0.525 120.470 119.950 -0.008 0.000 2.461 49 F HA 0.592 5.122 4.527 0.004 0.000 0.321 49 F C 0.609 176.334 175.800 -0.126 0.000 1.203 49 F CA -0.620 57.365 58.000 -0.026 0.000 1.238 49 F CB 0.864 39.897 39.000 0.055 0.000 1.528 49 F HN -0.152 nan 8.300 nan 0.000 0.554 50 G N 0.004 108.746 108.800 -0.097 0.000 2.667 50 G HA2 0.657 4.620 3.960 0.004 0.000 0.298 50 G HA3 0.657 4.620 3.960 0.004 0.000 0.298 50 G C -1.920 172.895 174.900 -0.143 0.000 1.377 50 G CA -0.835 44.125 45.100 -0.234 0.000 0.964 50 G HN 0.027 nan 8.290 nan 0.000 0.493 51 V N 1.935 121.788 119.914 -0.102 0.000 2.588 51 V HA 0.453 4.575 4.120 0.004 0.000 0.304 51 V C -0.176 175.896 176.094 -0.037 0.000 1.042 51 V CA -0.654 61.618 62.300 -0.046 0.000 0.877 51 V CB 1.689 33.540 31.823 0.047 0.000 0.996 51 V HN 0.670 nan 8.190 nan 0.000 0.425 52 I N 3.354 123.885 120.570 -0.066 0.000 2.325 52 I HA 0.307 4.480 4.170 0.004 0.000 0.291 52 I C 0.540 176.627 176.117 -0.050 0.000 1.019 52 I CA -0.025 61.248 61.300 -0.045 0.000 1.302 52 I CB 0.625 38.597 38.000 -0.046 0.000 1.401 52 I HN 0.632 nan 8.210 nan 0.000 0.485 53 N N 6.342 125.060 118.700 0.030 0.000 2.448 53 N HA 0.254 4.996 4.740 0.004 0.000 0.250 53 N C -0.860 174.664 175.510 0.025 0.000 1.136 53 N CA -0.539 52.540 53.050 0.047 0.000 0.953 53 N CB 0.452 39.058 38.487 0.198 0.000 1.251 53 N HN 0.388 nan 8.380 nan 0.000 0.502 54 L N 2.863 124.066 121.223 -0.033 0.000 2.307 54 L HA 0.398 4.741 4.340 0.004 0.000 0.282 54 L C -0.553 176.317 176.870 0.001 0.000 1.051 54 L CA -0.469 54.367 54.840 -0.007 0.000 0.804 54 L CB 1.382 43.421 42.059 -0.034 0.000 1.197 54 L HN 0.316 nan 8.230 nan 0.000 0.431 55 D N 4.171 124.591 120.400 0.033 0.000 2.411 55 D HA 0.129 4.772 4.640 0.004 0.000 0.225 55 D C -0.527 175.789 176.300 0.028 0.000 1.156 55 D CA -0.141 53.880 54.000 0.034 0.000 0.874 55 D CB 0.512 41.347 40.800 0.058 0.000 1.034 55 D HN 0.551 nan 8.370 nan 0.000 0.502 56 K N 5.322 125.723 120.400 0.001 0.000 2.312 56 K HA 0.288 4.610 4.320 0.004 0.000 0.287 56 K C -2.377 174.229 176.600 0.009 0.000 1.062 56 K CA -1.339 54.941 56.287 -0.013 0.000 0.934 56 K CB 0.886 33.351 32.500 -0.060 0.000 1.027 56 K HN 0.214 nan 8.250 nan 0.000 0.478 57 P HA 0.252 nan 4.420 nan 0.000 0.277 57 P C -2.713 174.604 177.300 0.028 0.000 1.240 57 P CA -1.720 61.409 63.100 0.049 0.000 0.798 57 P CB 0.451 32.206 31.700 0.093 0.000 0.979 58 P HA 0.340 nan 4.420 nan 0.000 0.274 58 P C 0.794 178.113 177.300 0.032 0.000 1.237 58 P CA 0.430 63.536 63.100 0.011 0.000 0.793 58 P CB 0.459 32.164 31.700 0.008 0.000 0.977 59 G N 0.518 109.330 108.800 0.020 0.000 2.483 59 G HA2 -0.066 3.896 3.960 0.004 0.000 0.196 59 G HA3 -0.066 3.896 3.960 0.004 0.000 0.196 59 G C -2.565 172.355 174.900 0.034 0.000 2.335 59 G CA -0.306 44.821 45.100 0.045 0.000 1.576 59 G HN 0.608 nan 8.290 nan 0.000 0.499 60 P HA 0.444 nan 4.420 nan 0.000 0.278 60 P C 0.158 177.377 177.300 -0.135 0.000 1.258 60 P CA 0.599 63.679 63.100 -0.033 0.000 0.811 60 P CB 0.866 32.502 31.700 -0.107 0.000 1.063 61 T N -2.230 112.230 114.554 -0.155 0.000 2.898 61 T HA 0.106 4.459 4.350 0.004 0.000 0.301 61 T C 1.349 175.816 174.700 -0.389 0.000 1.049 61 T CA -0.323 61.639 62.100 -0.230 0.000 1.095 61 T CB -0.230 68.561 68.868 -0.128 0.000 0.976 61 T HN 0.265 nan 8.240 nan 0.000 0.539 62 S N 1.089 116.468 115.700 -0.535 0.000 2.400 62 S HA -0.153 4.320 4.470 0.004 0.000 0.232 62 S C 1.672 175.901 174.600 -0.617 0.000 1.025 62 S CA 1.537 59.370 58.200 -0.612 0.000 0.993 62 S CB -0.691 62.075 63.200 -0.722 0.000 0.808 62 S HN 0.912 nan 8.310 nan 0.000 0.478 63 H N 1.086 119.946 119.070 -0.351 0.000 2.389 63 H HA 0.034 4.593 4.556 0.005 0.000 0.299 63 H C 2.236 177.396 175.328 -0.281 0.000 1.081 63 H CA 1.248 57.140 56.048 -0.260 0.000 1.345 63 H CB -0.063 29.605 29.762 -0.156 0.000 1.393 63 H HN 0.448 nan 8.280 nan 0.000 0.520 64 E N 0.538 120.576 120.200 -0.269 0.000 2.150 64 E HA -0.109 4.244 4.350 0.004 0.000 0.193 64 E C 2.239 178.209 176.600 -1.049 0.000 0.985 64 E CA 0.905 57.014 56.400 -0.485 0.000 0.814 64 E CB 0.123 29.587 29.700 -0.395 0.000 0.752 64 E HN 0.239 nan 8.360 nan 0.000 0.466 65 V N 1.091 120.459 119.914 -0.911 0.000 2.287 65 V HA -0.272 3.850 4.120 0.004 0.000 0.248 65 V C 2.403 178.223 176.094 -0.457 0.000 1.053 65 V CA 1.460 63.266 62.300 -0.824 0.000 1.027 65 V CB -0.590 30.937 31.823 -0.493 0.000 0.646 65 V HN 0.126 nan 8.190 nan 0.000 0.447 66 V N 0.628 120.364 119.914 -0.296 0.000 2.231 66 V HA -0.359 3.764 4.120 0.004 0.000 0.250 66 V C 2.757 178.800 176.094 -0.085 0.000 1.058 66 V CA 2.461 64.686 62.300 -0.125 0.000 1.022 66 V CB -1.421 30.382 31.823 -0.033 0.000 0.640 66 V HN 0.582 nan 8.190 nan 0.000 0.445 67 A N -0.867 121.889 122.820 -0.106 0.000 1.978 67 A HA -0.217 4.106 4.320 0.004 0.000 0.220 67 A C 1.920 179.608 177.584 0.174 0.000 1.170 67 A CA 2.010 54.061 52.037 0.025 0.000 0.636 67 A CB -0.664 18.366 19.000 0.050 0.000 0.810 67 A HN 0.692 nan 8.150 nan 0.000 0.448 68 W N -0.108 121.180 121.300 -0.020 0.000 2.379 68 W HA -0.010 4.652 4.660 0.004 0.000 0.307 68 W C 2.045 178.537 176.519 -0.044 0.000 1.200 68 W CA 0.353 57.680 57.345 -0.030 0.000 1.297 68 W CB -1.422 28.017 29.460 -0.036 0.000 1.140 68 W HN 0.295 nan 8.180 nan 0.000 0.507 69 I N 0.702 121.369 120.570 0.162 0.000 2.208 69 I HA -0.314 3.859 4.170 0.004 0.000 0.245 69 I C 2.381 178.502 176.117 0.007 0.000 1.097 69 I CA 1.495 62.823 61.300 0.047 0.000 1.363 69 I CB -0.711 37.294 38.000 0.008 0.000 1.051 69 I HN -0.085 nan 8.210 nan 0.000 0.413 70 K N 0.698 121.114 120.400 0.026 0.000 2.044 70 K HA -0.255 4.068 4.320 0.004 0.000 0.210 70 K C 2.286 178.896 176.600 0.016 0.000 1.049 70 K CA 1.593 57.890 56.287 0.016 0.000 0.927 70 K CB -0.142 32.374 32.500 0.028 0.000 0.713 70 K HN 0.224 nan 8.250 nan 0.000 0.443 71 K N 0.900 121.328 120.400 0.046 0.000 2.044 71 K HA -0.032 4.291 4.320 0.004 0.000 0.204 71 K C 2.109 178.716 176.600 0.012 0.000 1.049 71 K CA 0.880 57.192 56.287 0.041 0.000 0.945 71 K CB -0.001 32.539 32.500 0.068 0.000 0.724 71 K HN 0.050 nan 8.250 nan 0.000 0.440 72 I N 1.523 122.091 120.570 -0.005 0.000 2.226 72 I HA -0.273 3.900 4.170 0.004 0.000 0.245 72 I C 1.879 177.836 176.117 -0.267 0.000 1.100 72 I CA 1.169 62.439 61.300 -0.050 0.000 1.374 72 I CB -0.073 37.909 38.000 -0.031 0.000 1.057 72 I HN 0.119 nan 8.210 nan 0.000 0.413 73 L N -0.375 120.629 121.223 -0.364 0.000 2.592 73 L HA 0.133 4.476 4.340 0.004 0.000 0.227 73 L C 0.510 177.277 176.870 -0.173 0.000 1.127 73 L CA 0.065 54.548 54.840 -0.595 0.000 0.884 73 L CB -0.546 41.230 42.059 -0.471 0.000 1.065 73 L HN 0.382 nan 8.230 nan 0.000 0.457 74 N N 1.720 120.379 118.700 -0.068 0.000 2.708 74 N HA -0.161 4.582 4.740 0.004 0.000 0.255 74 N C -0.673 174.846 175.510 0.015 0.000 1.046 74 N CA 0.119 53.175 53.050 0.009 0.000 0.715 74 N CB -0.600 37.920 38.487 0.055 0.000 0.895 74 N HN 0.287 nan 8.380 nan 0.000 0.545 75 L N 0.861 122.082 121.223 -0.003 0.000 2.334 75 L HA 0.296 4.638 4.340 0.004 0.000 0.272 75 L C 1.698 178.568 176.870 0.001 0.000 1.020 75 L CA -0.564 54.275 54.840 -0.001 0.000 0.812 75 L CB 1.560 43.609 42.059 -0.016 0.000 1.264 75 L HN 0.259 nan 8.230 nan 0.000 0.439 76 E N 0.852 121.051 120.200 -0.002 0.000 2.460 76 E HA 0.072 4.425 4.350 0.004 0.000 0.200 76 E C 0.036 176.634 176.600 -0.004 0.000 1.011 76 E CA -0.001 56.399 56.400 0.001 0.000 0.912 76 E CB 0.886 30.588 29.700 0.002 0.000 0.953 76 E HN 0.435 nan 8.360 nan 0.000 0.494 77 K N 0.645 121.038 120.400 -0.011 0.000 2.535 77 K HA 0.624 4.947 4.320 0.004 0.000 0.251 77 K C -1.979 174.611 176.600 -0.018 0.000 0.942 77 K CA -0.508 55.771 56.287 -0.013 0.000 0.798 77 K CB 2.315 34.805 32.500 -0.015 0.000 1.267 77 K HN 0.098 nan 8.250 nan 0.000 0.434 78 A N 2.038 124.851 122.820 -0.012 0.000 2.606 78 A HA 0.884 5.207 4.320 0.004 0.000 0.293 78 A C -1.046 176.534 177.584 -0.007 0.000 1.082 78 A CA -0.342 51.686 52.037 -0.015 0.000 0.685 78 A CB 1.840 20.831 19.000 -0.014 0.000 1.284 78 A HN 0.831 nan 8.150 nan 0.000 0.408 79 G N -0.670 108.119 108.800 -0.020 0.000 2.788 79 G HA2 0.769 4.732 3.960 0.004 0.000 0.293 79 G HA3 0.769 4.732 3.960 0.004 0.000 0.293 79 G C -1.255 173.633 174.900 -0.021 0.000 1.392 79 G CA -0.027 45.044 45.100 -0.048 0.000 0.810 79 G HN 1.947 nan 8.290 nan 0.000 0.508 80 H N -3.386 115.643 119.070 -0.067 0.000 3.016 80 H HA 0.629 5.187 4.556 0.004 0.000 0.362 80 H C 0.046 175.318 175.328 -0.093 0.000 1.233 80 H CA -0.613 55.373 56.048 -0.103 0.000 1.124 80 H CB 1.547 31.243 29.762 -0.110 0.000 1.850 80 H HN 0.808 nan 8.280 nan 0.000 0.549 81 G N 0.827 109.620 108.800 -0.012 0.000 3.636 81 G HA2 0.535 4.498 3.960 0.004 0.000 0.260 81 G HA3 0.535 4.498 3.960 0.004 0.000 0.260 81 G C 0.277 175.209 174.900 0.053 0.000 1.014 81 G CA 0.078 45.154 45.100 -0.040 0.000 1.797 81 G HN 1.233 nan 8.290 nan 0.000 0.637 82 G N 0.005 108.924 108.800 0.198 0.000 2.555 82 G HA2 0.082 4.045 3.960 0.004 0.000 0.686 82 G HA3 0.082 4.045 3.960 0.004 0.000 0.686 82 G C -0.403 174.591 174.900 0.156 0.000 1.275 82 G CA -0.693 44.514 45.100 0.179 0.000 0.871 82 G HN 0.610 nan 8.290 nan 0.000 0.603 83 T N 1.447 116.014 114.554 0.022 0.000 2.743 83 T HA 0.595 4.948 4.350 0.004 0.000 0.292 83 T C 0.595 175.200 174.700 -0.158 0.000 0.972 83 T CA -0.207 61.790 62.100 -0.173 0.000 0.967 83 T CB 0.839 69.647 68.868 -0.099 0.000 0.926 83 T HN 0.554 nan 8.240 nan 0.000 0.459 84 L N 3.126 124.221 121.223 -0.212 0.000 2.322 84 L HA 0.454 4.796 4.340 0.004 0.000 0.279 84 L C 0.070 176.835 176.870 -0.174 0.000 1.036 84 L CA -1.134 53.616 54.840 -0.150 0.000 0.807 84 L CB 1.303 43.298 42.059 -0.106 0.000 1.226 84 L HN 0.518 nan 8.230 nan 0.000 0.433 85 D N 3.174 123.497 120.400 -0.128 0.000 2.339 85 D HA 0.127 4.769 4.640 0.004 0.000 0.245 85 D C -1.532 174.712 176.300 -0.094 0.000 1.115 85 D CA -1.576 52.361 54.000 -0.105 0.000 0.917 85 D CB 0.798 41.552 40.800 -0.076 0.000 1.192 85 D HN 0.210 nan 8.370 nan 0.000 0.428 86 P HA -0.192 nan 4.420 nan 0.000 0.215 86 P C 0.956 178.235 177.300 -0.036 0.000 1.163 86 P CA 1.776 64.844 63.100 -0.054 0.000 0.894 86 P CB 0.254 31.936 31.700 -0.031 0.000 0.791 87 K N -0.894 119.487 120.400 -0.031 0.000 2.211 87 K HA 0.001 4.323 4.320 0.004 0.000 0.203 87 K C 0.730 177.311 176.600 -0.030 0.000 1.050 87 K CA 0.562 56.836 56.287 -0.022 0.000 0.945 87 K CB -0.514 31.976 32.500 -0.016 0.000 0.732 87 K HN 0.072 nan 8.250 nan 0.000 0.451 88 V N 1.826 121.711 119.914 -0.048 0.000 3.051 88 V HA 0.025 4.148 4.120 0.004 0.000 0.306 88 V C 0.555 176.627 176.094 -0.036 0.000 1.083 88 V CA -0.243 62.026 62.300 -0.051 0.000 1.104 88 V CB 1.414 33.191 31.823 -0.077 0.000 1.027 88 V HN 0.346 nan 8.190 nan 0.000 0.483 89 S N 0.594 116.283 115.700 -0.019 0.000 2.794 89 S HA 1.003 5.476 4.470 0.004 0.000 0.299 89 S C -0.059 174.546 174.600 0.008 0.000 1.179 89 S CA -0.012 58.184 58.200 -0.008 0.000 0.838 89 S CB 1.759 64.960 63.200 0.002 0.000 1.206 89 S HN 2.142 nan 8.310 nan 0.000 0.523 90 G N -0.546 108.259 108.800 0.009 0.000 2.384 90 G HA2 0.028 3.991 3.960 0.004 0.000 0.200 90 G HA3 0.028 3.991 3.960 0.004 0.000 0.200 90 G C -0.841 174.060 174.900 0.002 0.000 1.205 90 G CA -0.440 44.669 45.100 0.015 0.000 1.116 90 G HN 1.595 nan 8.290 nan 0.000 0.547 91 V N 0.851 120.765 119.914 -0.000 0.000 2.572 91 V HA 0.534 4.657 4.120 0.004 0.000 0.291 91 V C 0.323 176.379 176.094 -0.063 0.000 1.039 91 V CA 0.541 62.829 62.300 -0.019 0.000 1.055 91 V CB 1.070 32.892 31.823 -0.002 0.000 0.969 91 V HN 1.165 nan 8.190 nan 0.000 0.482 92 L N 8.485 129.644 121.223 -0.106 0.000 2.528 92 L HA 0.639 4.982 4.340 0.004 0.000 0.267 92 L C -2.775 173.934 176.870 -0.268 0.000 0.961 92 L CA -1.610 53.134 54.840 -0.160 0.000 0.866 92 L CB 2.516 44.499 42.059 -0.125 0.000 1.248 92 L HN 0.379 nan 8.230 nan 0.000 0.404 93 P HA 0.301 nan 4.420 nan 0.000 0.276 93 P C -1.218 175.894 177.300 -0.314 0.000 1.235 93 P CA -0.169 62.537 63.100 -0.657 0.000 0.772 93 P CB 1.206 32.299 31.700 -1.011 0.000 0.871 94 V N 3.067 122.838 119.914 -0.237 0.000 2.349 94 V HA 0.530 4.652 4.120 0.004 0.000 0.284 94 V C 0.402 176.434 176.094 -0.103 0.000 1.014 94 V CA -0.950 61.275 62.300 -0.125 0.000 0.826 94 V CB 0.983 32.752 31.823 -0.091 0.000 1.009 94 V HN 0.635 nan 8.190 nan 0.000 0.431 95 A N 6.492 129.260 122.820 -0.087 0.000 2.388 95 A HA 0.827 5.150 4.320 0.004 0.000 0.257 95 A C -0.485 177.062 177.584 -0.062 0.000 1.095 95 A CA -0.113 51.882 52.037 -0.072 0.000 0.791 95 A CB 0.359 19.319 19.000 -0.066 0.000 1.029 95 A HN 0.807 nan 8.150 nan 0.000 0.489 96 L N 1.852 123.034 121.223 -0.068 0.000 2.401 96 L HA 0.431 4.773 4.340 0.004 0.000 0.266 96 L C 0.674 177.493 176.870 -0.086 0.000 0.991 96 L CA -0.798 53.998 54.840 -0.074 0.000 0.818 96 L CB 1.578 43.582 42.059 -0.091 0.000 1.321 96 L HN 0.975 nan 8.230 nan 0.000 0.413 97 E N 1.369 121.522 120.200 -0.078 0.000 3.418 97 E HA -0.312 4.041 4.350 0.004 0.000 0.455 97 E C 1.018 177.567 176.600 -0.085 0.000 1.600 97 E CA 1.958 58.299 56.400 -0.098 0.000 1.186 97 E CB -0.603 29.001 29.700 -0.160 0.000 1.319 97 E HN 0.642 nan 8.360 nan 0.000 0.429 98 K N 0.496 120.802 120.400 -0.157 0.000 2.116 98 K HA 0.137 4.459 4.320 0.004 0.000 0.203 98 K C 1.792 178.469 176.600 0.128 0.000 1.052 98 K CA 1.069 57.329 56.287 -0.045 0.000 0.952 98 K CB -0.093 32.297 32.500 -0.182 0.000 0.729 98 K HN 0.389 nan 8.250 nan 0.000 0.446 99 A N 1.554 124.395 122.820 0.035 0.000 2.268 99 A HA 0.025 4.348 4.320 0.004 0.000 0.221 99 A C 1.582 179.165 177.584 -0.002 0.000 1.287 99 A CA 0.507 52.551 52.037 0.012 0.000 0.902 99 A CB -0.668 18.314 19.000 -0.029 0.000 0.877 99 A HN 0.170 nan 8.150 nan 0.000 0.487 100 T N 0.017 114.595 114.554 0.040 0.000 2.777 100 T HA -0.113 4.239 4.350 0.004 0.000 0.266 100 T C 1.917 176.642 174.700 0.042 0.000 1.040 100 T CA 1.343 63.453 62.100 0.016 0.000 1.141 100 T CB -0.156 68.717 68.868 0.008 0.000 0.868 100 T HN 0.615 nan 8.240 nan 0.000 0.444 101 R N 1.345 121.936 120.500 0.152 0.000 2.280 101 R HA 0.042 4.385 4.340 0.004 0.000 0.207 101 R C 2.444 178.842 176.300 0.163 0.000 1.043 101 R CA 0.570 56.782 56.100 0.187 0.000 1.006 101 R CB -0.579 29.890 30.300 0.282 0.000 0.885 101 R HN 0.427 nan 8.270 nan 0.000 0.467 102 V N -0.663 119.271 119.914 0.035 0.000 3.186 102 V HA -0.145 3.977 4.120 0.004 0.000 0.270 102 V C 2.071 178.158 176.094 -0.012 0.000 1.149 102 V CA 1.402 63.647 62.300 -0.092 0.000 1.160 102 V CB -0.783 30.894 31.823 -0.244 0.000 0.758 102 V HN 0.163 nan 8.190 nan 0.000 0.516 103 V N 0.163 120.072 119.914 -0.009 0.000 2.626 103 V HA -0.269 3.853 4.120 0.004 0.000 0.252 103 V C 2.656 178.752 176.094 0.003 0.000 1.067 103 V CA 2.026 64.309 62.300 -0.029 0.000 1.081 103 V CB -1.521 30.243 31.823 -0.098 0.000 0.686 103 V HN 0.782 nan 8.190 nan 0.000 0.468 104 Q N 1.677 121.493 119.800 0.027 0.000 2.364 104 Q HA -0.027 4.316 4.340 0.004 0.000 0.209 104 Q C 1.956 177.993 176.000 0.061 0.000 0.977 104 Q CA 1.919 57.746 55.803 0.040 0.000 0.885 104 Q CB -0.469 28.301 28.738 0.053 0.000 0.941 104 Q HN 0.655 nan 8.270 nan 0.000 0.464 105 A N 0.039 122.908 122.820 0.080 0.000 2.147 105 A HA 0.152 4.475 4.320 0.004 0.000 0.211 105 A C 1.567 179.278 177.584 0.212 0.000 1.160 105 A CA 0.192 52.308 52.037 0.131 0.000 0.781 105 A CB 0.285 19.351 19.000 0.109 0.000 0.842 105 A HN 0.318 nan 8.150 nan 0.000 0.475 106 L N -0.848 120.452 121.223 0.127 0.000 2.590 106 L HA 0.283 4.626 4.340 0.004 0.000 0.227 106 L C 1.909 178.799 176.870 0.034 0.000 1.099 106 L CA 0.703 55.589 54.840 0.077 0.000 0.872 106 L CB -0.390 41.704 42.059 0.059 0.000 1.088 106 L HN 0.277 nan 8.230 nan 0.000 0.479 107 L N 0.682 121.927 121.223 0.036 0.000 2.109 107 L HA -0.065 4.278 4.340 0.004 0.000 0.207 107 L C -0.284 176.611 176.870 0.042 0.000 1.086 107 L CA 1.062 55.918 54.840 0.027 0.000 0.760 107 L CB -1.248 40.821 42.059 0.016 0.000 0.910 107 L HN 0.287 nan 8.230 nan 0.000 0.437 108 P HA 0.133 nan 4.420 nan 0.000 0.257 108 P C 0.349 177.701 177.300 0.086 0.000 1.241 108 P CA 0.323 63.467 63.100 0.073 0.000 0.816 108 P CB 0.229 31.976 31.700 0.080 0.000 1.150 109 A N 0.774 123.639 122.820 0.075 0.000 2.406 109 A HA 0.484 4.807 4.320 0.004 0.000 0.243 109 A C 0.976 178.569 177.584 0.015 0.000 1.082 109 A CA 0.197 52.254 52.037 0.033 0.000 0.786 109 A CB -0.579 18.325 19.000 -0.160 0.000 1.029 109 A HN 0.201 nan 8.150 nan 0.000 0.495 110 G N 0.909 109.716 108.800 0.011 0.000 2.491 110 G HA2 0.447 4.409 3.960 0.004 0.000 0.238 110 G HA3 0.447 4.409 3.960 0.004 0.000 0.238 110 G C -0.094 174.784 174.900 -0.037 0.000 1.277 110 G CA -0.252 44.872 45.100 0.040 0.000 0.851 110 G HN 0.642 nan 8.290 nan 0.000 0.573 111 K N 0.380 120.758 120.400 -0.036 0.000 2.350 111 K HA 0.564 4.887 4.320 0.004 0.000 0.241 111 K C -0.691 175.723 176.600 -0.309 0.000 0.994 111 K CA -0.736 55.418 56.287 -0.220 0.000 0.839 111 K CB 2.773 35.102 32.500 -0.285 0.000 1.244 111 K HN 0.699 nan 8.250 nan 0.000 0.443 112 E N 1.126 120.998 120.200 -0.547 0.000 2.321 112 E HA 0.352 4.705 4.350 0.004 0.000 0.281 112 E C -1.614 174.629 176.600 -0.595 0.000 0.910 112 E CA -0.418 55.715 56.400 -0.446 0.000 0.770 112 E CB 1.245 30.849 29.700 -0.159 0.000 1.225 112 E HN 0.446 nan 8.360 nan 0.000 0.417 113 Y N 0.756 121.024 120.300 -0.053 0.000 2.570 113 Y HA 0.545 5.097 4.550 0.004 0.000 0.345 113 Y C -0.316 175.517 175.900 -0.111 0.000 1.014 113 Y CA -1.096 56.958 58.100 -0.076 0.000 1.063 113 Y CB 1.870 40.277 38.460 -0.089 0.000 1.272 113 Y HN 0.178 nan 8.280 nan 0.000 0.477 114 V N 2.208 122.140 119.914 0.029 0.000 2.370 114 V HA 0.780 4.902 4.120 0.004 0.000 0.283 114 V C -0.365 175.593 176.094 -0.227 0.000 1.023 114 V CA -0.584 61.649 62.300 -0.111 0.000 0.857 114 V CB 0.881 32.664 31.823 -0.068 0.000 0.985 114 V HN 0.853 nan 8.190 nan 0.000 0.443 115 A N 5.422 127.918 122.820 -0.540 0.000 2.355 115 A HA 0.875 5.197 4.320 0.004 0.000 0.317 115 A C -1.197 175.991 177.584 -0.660 0.000 1.094 115 A CA -0.572 51.087 52.037 -0.631 0.000 0.764 115 A CB 1.457 20.013 19.000 -0.740 0.000 1.230 115 A HN 0.759 nan 8.150 nan 0.000 0.448 116 L N 2.465 123.515 121.223 -0.288 0.000 2.307 116 L HA 0.786 5.129 4.340 0.004 0.000 0.284 116 L C -0.340 176.513 176.870 -0.029 0.000 1.023 116 L CA -0.311 54.456 54.840 -0.122 0.000 0.810 116 L CB 1.318 43.335 42.059 -0.070 0.000 1.231 116 L HN 0.783 nan 8.230 nan 0.000 0.423 117 M N 4.673 124.316 119.600 0.072 0.000 2.106 117 M HA 0.328 4.810 4.480 0.004 0.000 0.288 117 M C -1.657 174.618 176.300 -0.042 0.000 0.941 117 M CA -0.658 54.669 55.300 0.044 0.000 0.934 117 M CB 0.975 33.693 32.600 0.197 0.000 1.551 117 M HN 0.836 nan 8.290 nan 0.000 0.437 118 H N 4.255 123.163 119.070 -0.269 0.000 2.548 118 H HA 0.581 5.140 4.556 0.004 0.000 0.331 118 H C -1.739 173.361 175.328 -0.381 0.000 1.093 118 H CA 0.190 56.059 56.048 -0.298 0.000 1.367 118 H CB 0.893 30.445 29.762 -0.349 0.000 1.455 118 H HN 0.731 nan 8.280 nan 0.000 0.519 119 L N 5.016 125.776 121.223 -0.772 0.000 2.329 119 L HA 0.233 4.575 4.340 0.004 0.000 0.279 119 L C 0.461 176.944 176.870 -0.645 0.000 1.014 119 L CA -0.579 53.898 54.840 -0.605 0.000 0.814 119 L CB 1.621 43.485 42.059 -0.325 0.000 1.257 119 L HN 0.888 nan 8.230 nan 0.000 0.424 120 H N 0.812 119.814 119.070 -0.113 0.000 2.551 120 H HA 0.174 4.732 4.556 0.004 0.000 0.266 120 H C 0.893 176.213 175.328 -0.014 0.000 0.977 120 H CA 0.402 56.454 56.048 0.007 0.000 1.163 120 H CB 0.421 30.242 29.762 0.098 0.000 1.381 120 H HN 0.704 nan 8.280 nan 0.000 0.581 121 G N -0.948 107.863 108.800 0.017 0.000 3.243 121 G HA2 0.270 4.232 3.960 0.004 0.000 0.248 121 G HA3 0.270 4.232 3.960 0.004 0.000 0.248 121 G C -1.282 173.600 174.900 -0.029 0.000 1.267 121 G CA -0.626 44.481 45.100 0.012 0.000 0.906 121 G HN 0.046 nan 8.290 nan 0.000 0.592 122 D N 0.173 120.564 120.400 -0.015 0.000 2.549 122 D HA 0.508 5.150 4.640 0.004 0.000 0.251 122 D C -1.092 175.196 176.300 -0.019 0.000 1.153 122 D CA 0.008 53.995 54.000 -0.021 0.000 0.861 122 D CB 2.332 43.127 40.800 -0.008 0.000 1.207 122 D HN 0.084 nan 8.370 nan 0.000 0.543 123 V N 4.085 123.982 119.914 -0.027 0.000 2.577 123 V HA 0.303 4.426 4.120 0.004 0.000 0.303 123 V C -2.045 174.037 176.094 -0.020 0.000 1.042 123 V CA -1.444 60.843 62.300 -0.022 0.000 0.872 123 V CB 2.157 33.964 31.823 -0.027 0.000 0.998 123 V HN 0.405 nan 8.190 nan 0.000 0.423 124 P HA 0.085 nan 4.420 nan 0.000 0.266 124 P C 0.756 178.050 177.300 -0.010 0.000 1.186 124 P CA 0.171 63.266 63.100 -0.009 0.000 0.767 124 P CB 1.059 32.756 31.700 -0.005 0.000 0.820 125 E N 1.227 121.422 120.200 -0.008 0.000 2.058 125 E HA -0.212 4.140 4.350 0.004 0.000 0.194 125 E C 1.457 178.054 176.600 -0.006 0.000 0.997 125 E CA 1.626 58.022 56.400 -0.007 0.000 0.801 125 E CB -0.159 29.540 29.700 -0.002 0.000 0.746 125 E HN 0.644 nan 8.360 nan 0.000 0.450 126 D N 0.899 121.297 120.400 -0.002 0.000 2.219 126 D HA -0.194 4.448 4.640 0.004 0.000 0.205 126 D C 1.770 178.069 176.300 -0.001 0.000 0.970 126 D CA 0.800 54.800 54.000 -0.000 0.000 0.851 126 D CB -0.183 40.618 40.800 0.002 0.000 0.943 126 D HN -0.032 nan 8.370 nan 0.000 0.488 127 K N 0.787 121.185 120.400 -0.004 0.000 2.211 127 K HA -0.015 4.308 4.320 0.004 0.000 0.203 127 K C 2.319 178.917 176.600 -0.004 0.000 1.050 127 K CA 0.209 56.494 56.287 -0.003 0.000 0.945 127 K CB -0.097 32.401 32.500 -0.004 0.000 0.732 127 K HN 0.286 nan 8.250 nan 0.000 0.451 128 I N 0.573 121.135 120.570 -0.014 0.000 2.202 128 I HA -0.274 3.899 4.170 0.004 0.000 0.242 128 I C 2.356 178.459 176.117 -0.023 0.000 1.091 128 I CA 1.035 62.319 61.300 -0.028 0.000 1.368 128 I CB -0.237 37.736 38.000 -0.044 0.000 1.058 128 I HN 0.032 nan 8.210 nan 0.000 0.410 129 I N 0.364 120.927 120.570 -0.013 0.000 2.286 129 I HA -0.324 3.849 4.170 0.004 0.000 0.248 129 I C 2.733 178.857 176.117 0.012 0.000 1.115 129 I CA 1.433 62.731 61.300 -0.002 0.000 1.392 129 I CB -0.367 37.638 38.000 0.008 0.000 1.065 129 I HN 0.412 nan 8.210 nan 0.000 0.418 130 Q N 0.535 120.341 119.800 0.012 0.000 2.135 130 Q HA -0.200 4.142 4.340 0.004 0.000 0.204 130 Q C 2.235 178.251 176.000 0.027 0.000 0.981 130 Q CA 1.796 57.608 55.803 0.015 0.000 0.856 130 Q CB 0.157 28.900 28.738 0.008 0.000 0.902 130 Q HN 0.379 nan 8.270 nan 0.000 0.425 131 V N 0.237 120.174 119.914 0.040 0.000 2.591 131 V HA -0.191 3.931 4.120 0.004 0.000 0.249 131 V C 2.117 178.310 176.094 0.164 0.000 1.053 131 V CA 1.190 63.547 62.300 0.095 0.000 1.068 131 V CB -0.304 31.579 31.823 0.100 0.000 0.689 131 V HN 0.354 nan 8.190 nan 0.000 0.462 132 M N 0.026 119.667 119.600 0.068 0.000 2.319 132 M HA -0.076 4.407 4.480 0.004 0.000 0.265 132 M C 2.092 178.443 176.300 0.084 0.000 1.068 132 M CA 1.581 56.902 55.300 0.034 0.000 1.118 132 M CB -0.483 32.080 32.600 -0.062 0.000 1.395 132 M HN 0.179 nan 8.290 nan 0.000 0.435 133 K N -0.198 120.244 120.400 0.069 0.000 2.097 133 K HA -0.209 4.113 4.320 0.004 0.000 0.205 133 K C 1.816 178.454 176.600 0.063 0.000 1.050 133 K CA 1.576 57.902 56.287 0.065 0.000 0.938 133 K CB -0.165 32.359 32.500 0.040 0.000 0.718 133 K HN 0.415 nan 8.250 nan 0.000 0.442 134 E N -0.522 119.706 120.200 0.047 0.000 2.268 134 E HA -0.105 4.247 4.350 0.004 0.000 0.195 134 E C 0.182 176.701 176.600 -0.134 0.000 0.995 134 E CA 0.539 56.906 56.400 -0.055 0.000 0.836 134 E CB 0.028 29.661 29.700 -0.111 0.000 0.763 134 E HN 0.223 nan 8.360 nan 0.000 0.491 135 F N 1.491 121.431 119.950 -0.017 0.000 2.913 135 F HA 0.174 4.703 4.527 0.004 0.000 0.306 135 F C -0.222 175.577 175.800 -0.001 0.000 1.205 135 F CA 0.311 58.303 58.000 -0.013 0.000 1.359 135 F CB 0.272 39.257 39.000 -0.026 0.000 1.260 135 F HN -0.198 nan 8.300 nan 0.000 0.545 136 E N 0.317 120.571 120.200 0.090 0.000 2.207 136 E HA 0.600 4.952 4.350 0.004 0.000 0.250 136 E C 0.369 176.990 176.600 0.035 0.000 0.890 136 E CA -0.520 55.929 56.400 0.081 0.000 0.749 136 E CB 1.244 31.003 29.700 0.098 0.000 1.193 136 E HN 0.468 nan 8.360 nan 0.000 0.423 137 G N 2.468 111.280 108.800 0.020 0.000 2.334 137 G HA2 -0.074 3.889 3.960 0.004 0.000 0.249 137 G HA3 -0.074 3.889 3.960 0.004 0.000 0.249 137 G C -1.185 173.700 174.900 -0.024 0.000 1.327 137 G CA -0.911 44.185 45.100 -0.006 0.000 0.979 137 G HN 0.286 nan 8.290 nan 0.000 0.471 138 E N -0.005 120.180 120.200 -0.024 0.000 2.343 138 E HA 0.550 4.902 4.350 0.004 0.000 0.269 138 E C -0.298 176.299 176.600 -0.005 0.000 1.047 138 E CA -0.009 56.380 56.400 -0.020 0.000 0.874 138 E CB 1.738 31.429 29.700 -0.015 0.000 1.033 138 E HN 0.673 nan 8.360 nan 0.000 0.409 139 I N -1.634 118.947 120.570 0.017 0.000 3.074 139 I HA 0.497 4.670 4.170 0.004 0.000 0.310 139 I C -0.606 175.537 176.117 0.043 0.000 1.153 139 I CA -0.979 60.347 61.300 0.044 0.000 0.993 139 I CB 1.288 39.358 38.000 0.115 0.000 1.237 139 I HN 0.268 nan 8.210 nan 0.000 0.443 140 I N 2.483 123.075 120.570 0.037 0.000 2.362 140 I HA 0.591 4.764 4.170 0.004 0.000 0.289 140 I C -0.471 175.678 176.117 0.054 0.000 0.994 140 I CA -0.278 61.040 61.300 0.030 0.000 1.158 140 I CB 1.400 39.398 38.000 -0.003 0.000 1.315 140 I HN 0.585 nan 8.210 nan 0.000 0.451 141 Q N 4.783 124.633 119.800 0.083 0.000 2.421 141 Q HA 0.577 4.920 4.340 0.004 0.000 0.280 141 Q C -1.009 175.030 176.000 0.065 0.000 1.085 141 Q CA -1.121 54.756 55.803 0.123 0.000 0.807 141 Q CB 3.566 32.413 28.738 0.181 0.000 1.405 141 Q HN 0.488 nan 8.270 nan 0.000 0.419 142 R N 1.809 122.329 120.500 0.034 0.000 2.409 142 R HA 0.445 4.787 4.340 0.004 0.000 0.313 142 R C -2.600 173.594 176.300 -0.177 0.000 0.953 142 R CA -1.592 54.486 56.100 -0.037 0.000 0.849 142 R CB 0.958 31.247 30.300 -0.018 0.000 1.171 142 R HN 0.276 nan 8.270 nan 0.000 0.458 143 P HA 0.002 nan 4.420 nan 0.000 0.261 143 P C -2.395 174.671 177.300 -0.391 0.000 1.173 143 P CA -0.552 62.172 63.100 -0.626 0.000 0.760 143 P CB 0.182 31.703 31.700 -0.298 0.000 0.783 144 P HA 0.034 nan 4.420 nan 0.000 0.274 144 P C 0.937 178.157 177.300 -0.134 0.000 1.264 144 P CA -0.136 62.828 63.100 -0.227 0.000 0.795 144 P CB 0.702 32.279 31.700 -0.206 0.000 1.064 145 L N -1.625 119.546 121.223 -0.088 0.000 2.129 145 L HA -0.128 4.214 4.340 0.004 0.000 0.212 145 L C 1.821 178.672 176.870 -0.032 0.000 1.087 145 L CA 1.491 56.300 54.840 -0.052 0.000 0.757 145 L CB -0.768 41.264 42.059 -0.044 0.000 0.896 145 L HN 0.292 nan 8.230 nan 0.000 0.434 146 R N 1.156 121.638 120.500 -0.030 0.000 2.870 146 R HA 0.190 4.533 4.340 0.004 0.000 0.254 146 R C -0.723 175.601 176.300 0.039 0.000 1.392 146 R CA -0.160 55.942 56.100 0.003 0.000 1.322 146 R CB -0.012 30.290 30.300 0.004 0.000 1.205 146 R HN 0.292 nan 8.270 nan 0.000 0.597 147 S N -0.186 115.543 115.700 0.049 0.000 2.579 147 S HA 0.669 5.142 4.470 0.004 0.000 0.272 147 S C 0.111 174.767 174.600 0.092 0.000 1.141 147 S CA -0.479 57.787 58.200 0.110 0.000 0.843 147 S CB 1.856 65.114 63.200 0.095 0.000 1.122 147 S HN 0.243 nan 8.310 nan 0.000 0.468 148 A N 0.445 123.336 122.820 0.119 0.000 2.267 148 A HA 0.573 4.896 4.320 0.004 0.000 0.213 148 A C 0.827 178.458 177.584 0.077 0.000 1.192 148 A CA 0.624 52.712 52.037 0.086 0.000 0.851 148 A CB -0.609 18.450 19.000 0.098 0.000 0.881 148 A HN 1.516 nan 8.150 nan 0.000 0.494 149 V N -2.928 117.047 119.914 0.100 0.000 3.093 149 V HA 0.475 4.597 4.120 0.004 0.000 0.320 149 V C 0.118 176.250 176.094 0.063 0.000 1.093 149 V CA -1.446 60.905 62.300 0.085 0.000 1.016 149 V CB 1.125 33.015 31.823 0.112 0.000 1.096 149 V HN 0.232 nan 8.190 nan 0.000 0.452 150 K N 1.171 121.600 120.400 0.048 0.000 2.436 150 K HA 0.196 4.519 4.320 0.004 0.000 0.275 150 K C 0.048 176.663 176.600 0.026 0.000 0.999 150 K CA -0.301 56.004 56.287 0.031 0.000 0.980 150 K CB 0.401 32.917 32.500 0.026 0.000 0.919 150 K HN 0.706 nan 8.250 nan 0.000 0.484 151 R N 5.178 125.683 120.500 0.009 0.000 2.891 151 R HA 0.078 4.420 4.340 0.004 0.000 0.248 151 R C -0.143 176.156 176.300 -0.001 0.000 1.439 151 R CA -0.078 56.018 56.100 -0.006 0.000 1.288 151 R CB -0.215 30.074 30.300 -0.019 0.000 1.212 151 R HN 0.573 nan 8.270 nan 0.000 0.605 152 R N 0.892 121.397 120.500 0.009 0.000 2.795 152 R HA 0.368 4.710 4.340 0.004 0.000 0.275 152 R C -0.744 175.567 176.300 0.018 0.000 0.981 152 R CA -0.982 55.126 56.100 0.013 0.000 0.917 152 R CB 1.100 31.411 30.300 0.019 0.000 1.202 152 R HN 0.205 nan 8.270 nan 0.000 0.469 153 L N 4.627 125.859 121.223 0.016 0.000 2.404 153 L HA 0.215 4.558 4.340 0.004 0.000 0.277 153 L C 1.002 177.889 176.870 0.027 0.000 1.184 153 L CA -0.472 54.379 54.840 0.019 0.000 1.013 153 L CB -0.211 41.855 42.059 0.012 0.000 1.318 153 L HN 0.569 nan 8.230 nan 0.000 0.435 154 R N 1.503 122.028 120.500 0.041 0.000 2.517 154 R HA 0.533 4.876 4.340 0.004 0.000 0.250 154 R C -0.407 175.920 176.300 0.045 0.000 1.213 154 R CA -0.523 55.604 56.100 0.046 0.000 1.146 154 R CB 0.336 30.673 30.300 0.062 0.000 1.279 154 R HN 0.312 nan 8.270 nan 0.000 0.597 155 T N -0.712 113.867 114.554 0.042 0.000 2.930 155 T HA 0.479 4.831 4.350 0.004 0.000 0.313 155 T C -0.193 174.527 174.700 0.033 0.000 1.019 155 T CA -1.059 61.062 62.100 0.034 0.000 1.004 155 T CB 1.270 70.150 68.868 0.021 0.000 0.987 155 T HN 0.352 nan 8.240 nan 0.000 0.456 156 R N 1.924 122.447 120.500 0.039 0.000 2.643 156 R HA 0.570 4.913 4.340 0.004 0.000 0.272 156 R C -0.205 176.081 176.300 -0.023 0.000 0.995 156 R CA -0.922 55.192 56.100 0.023 0.000 1.032 156 R CB 1.608 31.941 30.300 0.054 0.000 1.126 156 R HN 0.504 nan 8.270 nan 0.000 0.505 157 K N 1.569 121.914 120.400 -0.091 0.000 2.159 157 K HA 0.374 4.697 4.320 0.004 0.000 0.266 157 K C -1.080 175.309 176.600 -0.352 0.000 0.975 157 K CA -0.629 55.529 56.287 -0.215 0.000 0.865 157 K CB 1.611 33.943 32.500 -0.280 0.000 1.087 157 K HN 0.250 nan 8.250 nan 0.000 0.446 158 V N 5.793 125.526 119.914 -0.303 0.000 2.409 158 V HA 0.239 4.361 4.120 0.004 0.000 0.291 158 V C 0.201 176.149 176.094 -0.242 0.000 1.020 158 V CA -0.591 61.560 62.300 -0.249 0.000 0.848 158 V CB 1.167 32.971 31.823 -0.032 0.000 0.990 158 V HN 0.778 nan 8.190 nan 0.000 0.430 159 Y N 4.143 124.472 120.300 0.049 0.000 2.177 159 Y HA 0.163 4.716 4.550 0.004 0.000 0.291 159 Y C 0.636 176.677 175.900 0.234 0.000 1.117 159 Y CA 0.766 58.949 58.100 0.138 0.000 1.114 159 Y CB 0.203 38.783 38.460 0.200 0.000 1.017 159 Y HN 0.710 nan 8.280 nan 0.000 0.505 160 Y N -2.346 118.090 120.300 0.228 0.000 2.558 160 Y HA 0.634 5.186 4.550 0.004 0.000 0.333 160 Y C -1.712 174.281 175.900 0.156 0.000 1.125 160 Y CA -2.506 55.690 58.100 0.160 0.000 1.039 160 Y CB 0.663 39.205 38.460 0.137 0.000 1.331 160 Y HN -0.111 nan 8.280 nan 0.000 0.456 161 I N 3.224 123.935 120.570 0.236 0.000 2.495 161 I HA 0.257 4.429 4.170 0.004 0.000 0.277 161 I C -0.608 175.649 176.117 0.234 0.000 1.045 161 I CA -0.533 60.883 61.300 0.193 0.000 1.135 161 I CB 1.534 39.593 38.000 0.098 0.000 1.241 161 I HN 0.709 nan 8.210 nan 0.000 0.469 162 E N 5.449 125.835 120.200 0.310 0.000 2.259 162 E HA 0.318 4.670 4.350 0.004 0.000 0.281 162 E C -0.865 175.861 176.600 0.210 0.000 1.027 162 E CA -0.582 55.957 56.400 0.231 0.000 0.838 162 E CB 1.770 31.605 29.700 0.225 0.000 1.066 162 E HN 0.285 nan 8.360 nan 0.000 0.401 163 V N 6.956 126.959 119.914 0.148 0.000 2.455 163 V HA 0.016 4.139 4.120 0.004 0.000 0.273 163 V C 1.281 177.453 176.094 0.131 0.000 1.045 163 V CA 0.143 62.529 62.300 0.143 0.000 0.976 163 V CB 0.695 32.563 31.823 0.076 0.000 0.993 163 V HN 0.768 nan 8.190 nan 0.000 0.475 164 L N 4.004 125.320 121.223 0.155 0.000 1.958 164 L HA 0.208 4.550 4.340 0.004 0.000 0.211 164 L C 0.990 177.909 176.870 0.082 0.000 1.139 164 L CA 0.835 55.738 54.840 0.105 0.000 0.815 164 L CB -0.024 42.089 42.059 0.091 0.000 0.910 164 L HN 0.817 nan 8.230 nan 0.000 0.456 165 E N -0.351 119.898 120.200 0.080 0.000 2.416 165 E HA 0.667 5.020 4.350 0.004 0.000 0.273 165 E C -1.286 175.350 176.600 0.060 0.000 0.935 165 E CA -0.746 55.689 56.400 0.058 0.000 0.784 165 E CB 2.375 32.100 29.700 0.043 0.000 1.301 165 E HN 0.164 nan 8.360 nan 0.000 0.454 166 I N 0.251 120.845 120.570 0.040 0.000 2.689 166 I HA 0.326 4.498 4.170 0.004 0.000 0.299 166 I C -0.309 175.820 176.117 0.020 0.000 1.059 166 I CA -0.710 60.608 61.300 0.030 0.000 1.055 166 I CB 2.304 40.314 38.000 0.017 0.000 1.243 166 I HN 0.595 nan 8.210 nan 0.000 0.425 167 E N 3.761 123.970 120.200 0.015 0.000 4.129 167 E HA 0.325 4.678 4.350 0.004 0.000 0.222 167 E C 0.564 177.166 176.600 0.004 0.000 1.179 167 E CA 0.056 56.463 56.400 0.013 0.000 1.334 167 E CB 1.060 30.772 29.700 0.021 0.000 1.202 167 E HN 1.013 nan 8.360 nan 0.000 0.428 168 G N 1.961 110.757 108.800 -0.007 0.000 5.353 168 G HA2 -0.391 3.571 3.960 0.004 0.000 0.283 168 G HA3 -0.391 3.571 3.960 0.004 0.000 0.283 168 G C 1.100 175.972 174.900 -0.048 0.000 1.457 168 G CA 0.310 45.400 45.100 -0.018 0.000 0.951 168 G HN 0.386 nan 8.290 nan 0.000 0.731 169 R N 1.134 121.596 120.500 -0.063 0.000 2.308 169 R HA 0.234 4.577 4.340 0.004 0.000 0.202 169 R C -0.432 175.754 176.300 -0.190 0.000 0.898 169 R CA 0.298 56.301 56.100 -0.161 0.000 1.046 169 R CB 0.502 30.683 30.300 -0.199 0.000 1.026 169 R HN 0.408 nan 8.270 nan 0.000 0.512 170 D N 0.838 121.200 120.400 -0.064 0.000 2.256 170 D HA 0.274 4.917 4.640 0.004 0.000 0.246 170 D C -0.869 175.438 176.300 0.011 0.000 1.042 170 D CA -0.312 53.680 54.000 -0.014 0.000 0.841 170 D CB 3.145 43.975 40.800 0.049 0.000 1.223 170 D HN -0.249 nan 8.370 nan 0.000 0.470 171 V N 3.003 122.946 119.914 0.047 0.000 2.444 171 V HA 0.287 4.410 4.120 0.004 0.000 0.294 171 V C -0.208 176.015 176.094 0.216 0.000 1.022 171 V CA -0.793 61.580 62.300 0.120 0.000 0.850 171 V CB 1.854 33.739 31.823 0.104 0.000 0.992 171 V HN 0.343 nan 8.190 nan 0.000 0.426 172 L N 7.031 128.356 121.223 0.170 0.000 2.295 172 L HA 0.819 5.161 4.340 0.004 0.000 0.285 172 L C -0.795 176.212 176.870 0.229 0.000 1.035 172 L CA 0.094 54.998 54.840 0.107 0.000 0.806 172 L CB 0.948 43.032 42.059 0.042 0.000 1.214 172 L HN 0.657 nan 8.230 nan 0.000 0.426 173 F N 2.436 122.392 119.950 0.011 0.000 2.650 173 F HA 0.571 5.100 4.527 0.004 0.000 0.310 173 F C -0.912 174.912 175.800 0.039 0.000 1.112 173 F CA -1.155 56.859 58.000 0.025 0.000 0.986 173 F CB 1.084 40.092 39.000 0.013 0.000 1.285 173 F HN 0.381 nan 8.300 nan 0.000 0.440 174 R N 2.398 123.001 120.500 0.173 0.000 2.349 174 R HA 0.798 5.140 4.340 0.004 0.000 0.299 174 R C -1.847 174.570 176.300 0.195 0.000 1.027 174 R CA -0.788 55.384 56.100 0.120 0.000 0.958 174 R CB 1.746 32.141 30.300 0.158 0.000 1.047 174 R HN 0.858 nan 8.270 nan 0.000 0.468 175 V N 3.420 123.380 119.914 0.076 0.000 2.777 175 V HA 0.690 4.812 4.120 0.004 0.000 0.306 175 V C -1.068 174.921 176.094 -0.175 0.000 1.112 175 V CA -0.287 62.008 62.300 -0.010 0.000 0.917 175 V CB 1.964 33.917 31.823 0.217 0.000 1.018 175 V HN 0.914 nan 8.190 nan 0.000 0.426 176 G N 5.011 113.494 108.800 -0.529 0.000 2.530 176 G HA2 0.741 4.704 3.960 0.004 0.000 0.316 176 G HA3 0.741 4.704 3.960 0.004 0.000 0.316 176 G C -0.929 173.928 174.900 -0.071 0.000 1.298 176 G CA -0.074 44.810 45.100 -0.360 0.000 0.948 176 G HN 1.541 nan 8.290 nan 0.000 0.486 177 V N -0.760 119.210 119.914 0.092 0.000 3.167 177 V HA 0.678 4.800 4.120 0.004 0.000 0.310 177 V C 0.018 176.247 176.094 0.224 0.000 1.207 177 V CA -1.292 61.075 62.300 0.111 0.000 1.059 177 V CB 1.581 33.449 31.823 0.074 0.000 1.079 177 V HN 0.773 nan 8.190 nan 0.000 0.446 178 E N 0.695 120.926 120.200 0.051 0.000 2.392 178 E HA 0.530 4.883 4.350 0.004 0.000 0.256 178 E C 0.190 176.848 176.600 0.097 0.000 1.145 178 E CA -0.074 56.404 56.400 0.130 0.000 0.929 178 E CB 1.416 31.117 29.700 0.003 0.000 0.998 178 E HN 1.166 nan 8.360 nan 0.000 0.442 179 A N 1.266 124.140 122.820 0.091 0.000 2.488 179 A HA 0.425 4.748 4.320 0.004 0.000 0.249 179 A C 0.971 178.573 177.584 0.030 0.000 1.083 179 A CA 0.653 52.725 52.037 0.058 0.000 0.768 179 A CB -0.164 18.868 19.000 0.053 0.000 1.017 179 A HN 0.862 nan 8.150 nan 0.000 0.496 180 G N 1.917 110.708 108.800 -0.016 0.000 2.176 180 G HA2 -0.197 3.766 3.960 0.004 0.000 0.232 180 G HA3 -0.197 3.766 3.960 0.004 0.000 0.232 180 G C 0.381 175.185 174.900 -0.159 0.000 0.986 180 G CA 0.303 45.349 45.100 -0.090 0.000 0.643 180 G HN 1.222 nan 8.290 nan 0.000 0.522 181 T N 1.196 115.713 114.554 -0.063 0.000 2.851 181 T HA 0.459 4.812 4.350 0.004 0.000 0.298 181 T C -0.172 174.473 174.700 -0.092 0.000 0.977 181 T CA 0.181 62.284 62.100 0.006 0.000 1.126 181 T CB 0.884 69.787 68.868 0.060 0.000 0.916 181 T HN 0.216 nan 8.240 nan 0.000 0.529 182 Y N 3.052 123.362 120.300 0.016 0.000 2.383 182 Y HA 0.214 4.766 4.550 0.004 0.000 0.344 182 Y C 1.394 177.264 175.900 -0.050 0.000 0.986 182 Y CA -0.984 57.098 58.100 -0.030 0.000 1.175 182 Y CB 0.357 38.806 38.460 -0.020 0.000 1.152 182 Y HN 0.521 nan 8.280 nan 0.000 0.511 183 I N 2.296 122.854 120.570 -0.019 0.000 2.202 183 I HA -0.255 3.918 4.170 0.004 0.000 0.242 183 I C 2.434 178.547 176.117 -0.005 0.000 1.091 183 I CA 1.455 62.725 61.300 -0.051 0.000 1.368 183 I CB -0.579 37.295 38.000 -0.210 0.000 1.058 183 I HN 0.682 nan 8.210 nan 0.000 0.410 184 R N 0.525 121.027 120.500 0.003 0.000 2.081 184 R HA -0.167 4.176 4.340 0.004 0.000 0.235 184 R C 2.614 178.888 176.300 -0.044 0.000 1.131 184 R CA 1.917 58.016 56.100 -0.002 0.000 0.960 184 R CB -0.254 30.049 30.300 0.005 0.000 0.856 184 R HN 0.199 nan 8.270 nan 0.000 0.436 185 S N -0.060 115.612 115.700 -0.047 0.000 2.368 185 S HA -0.134 4.338 4.470 0.004 0.000 0.225 185 S C 1.772 176.194 174.600 -0.296 0.000 1.030 185 S CA 1.305 59.384 58.200 -0.201 0.000 0.999 185 S CB -0.284 62.889 63.200 -0.045 0.000 0.844 185 S HN 0.358 nan 8.310 nan 0.000 0.459 186 L N 1.525 122.722 121.223 -0.044 0.000 1.976 186 L HA 0.072 4.415 4.340 0.004 0.000 0.209 186 L C 2.170 178.955 176.870 -0.143 0.000 1.071 186 L CA 1.729 56.554 54.840 -0.024 0.000 0.746 186 L CB -0.637 41.425 42.059 0.006 0.000 0.890 186 L HN 0.383 nan 8.230 nan 0.000 0.432 187 I N -0.912 119.604 120.570 -0.090 0.000 2.194 187 I HA -0.408 3.765 4.170 0.004 0.000 0.246 187 I C 2.533 178.602 176.117 -0.080 0.000 1.093 187 I CA 1.803 63.054 61.300 -0.081 0.000 1.355 187 I CB -0.389 37.619 38.000 0.014 0.000 1.046 187 I HN 0.503 nan 8.210 nan 0.000 0.413 188 H N 0.117 119.091 119.070 -0.159 0.000 2.353 188 H HA -0.204 4.354 4.556 0.004 0.000 0.300 188 H C 2.181 177.469 175.328 -0.068 0.000 1.090 188 H CA 2.172 58.144 56.048 -0.128 0.000 1.327 188 H CB -0.169 29.474 29.762 -0.198 0.000 1.383 188 H HN 0.453 nan 8.280 nan 0.000 0.508 189 H N -1.055 117.998 119.070 -0.028 0.000 2.462 189 H HA 0.022 4.581 4.556 0.004 0.000 0.292 189 H C 2.176 177.453 175.328 -0.085 0.000 1.049 189 H CA 0.902 56.931 56.048 -0.031 0.000 1.334 189 H CB 0.281 30.106 29.762 0.105 0.000 1.404 189 H HN 0.341 nan 8.280 nan 0.000 0.544 190 I N 0.240 120.680 120.570 -0.217 0.000 2.439 190 I HA -0.128 4.044 4.170 0.004 0.000 0.251 190 I C 2.712 178.744 176.117 -0.142 0.000 1.139 190 I CA 0.970 62.051 61.300 -0.364 0.000 1.438 190 I CB -0.268 37.338 38.000 -0.657 0.000 1.085 190 I HN 0.316 nan 8.210 nan 0.000 0.427 191 G N 1.090 109.801 108.800 -0.149 0.000 2.432 191 G HA2 -0.155 3.808 3.960 0.004 0.000 0.219 191 G HA3 -0.155 3.808 3.960 0.004 0.000 0.219 191 G C 1.684 176.536 174.900 -0.080 0.000 1.135 191 G CA 0.404 45.434 45.100 -0.116 0.000 0.767 191 G HN 0.282 nan 8.290 nan 0.000 0.550 192 L N 0.423 121.591 121.223 -0.091 0.000 2.313 192 L HA 0.160 4.503 4.340 0.004 0.000 0.214 192 L C 3.101 179.988 176.870 0.028 0.000 1.119 192 L CA 0.549 55.366 54.840 -0.038 0.000 0.809 192 L CB -0.043 41.990 42.059 -0.044 0.000 0.933 192 L HN 0.286 nan 8.230 nan 0.000 0.449 193 A N -0.401 122.465 122.820 0.077 0.000 2.119 193 A HA 0.033 4.355 4.320 0.004 0.000 0.216 193 A C 2.061 179.686 177.584 0.068 0.000 1.152 193 A CA 0.897 53.008 52.037 0.123 0.000 0.708 193 A CB -0.160 19.030 19.000 0.318 0.000 0.805 193 A HN 0.388 nan 8.150 nan 0.000 0.460 194 L N -2.769 118.471 121.223 0.029 0.000 2.515 194 L HA 0.328 4.670 4.340 0.004 0.000 0.223 194 L C 1.872 178.743 176.870 0.002 0.000 1.079 194 L CA 0.728 55.572 54.840 0.006 0.000 0.857 194 L CB 0.298 42.345 42.059 -0.021 0.000 1.050 194 L HN 0.519 nan 8.230 nan 0.000 0.476 195 G N 0.020 108.821 108.800 0.002 0.000 2.905 195 G HA2 -0.299 3.664 3.960 0.004 0.000 0.199 195 G HA3 -0.299 3.664 3.960 0.004 0.000 0.199 195 G C 0.859 175.768 174.900 0.015 0.000 1.370 195 G CA 0.205 45.309 45.100 0.007 0.000 0.966 195 G HN 0.056 nan 8.290 nan 0.000 0.522 196 V N 0.823 120.750 119.914 0.021 0.000 3.241 196 V HA 0.470 4.593 4.120 0.004 0.000 0.269 196 V C 1.638 177.806 176.094 0.123 0.000 1.151 196 V CA 1.291 63.626 62.300 0.059 0.000 1.158 196 V CB -1.108 30.748 31.823 0.055 0.000 0.764 196 V HN 2.506 nan 8.190 nan 0.000 0.508 197 G N -0.775 108.063 108.800 0.064 0.000 2.746 197 G HA2 0.442 4.405 3.960 0.004 0.000 0.685 197 G HA3 0.442 4.405 3.960 0.004 0.000 0.685 197 G C -0.493 174.460 174.900 0.089 0.000 1.350 197 G CA -0.346 44.801 45.100 0.078 0.000 0.837 197 G HN 2.027 nan 8.290 nan 0.000 0.564 198 A N 1.285 124.146 122.820 0.070 0.000 2.574 198 A HA 0.928 5.250 4.320 0.004 0.000 0.297 198 A C -0.423 177.293 177.584 0.221 0.000 1.062 198 A CA 0.377 52.412 52.037 -0.004 0.000 0.686 198 A CB 1.518 20.449 19.000 -0.115 0.000 1.285 198 A HN 2.335 nan 8.150 nan 0.000 0.403 199 H N 0.669 119.798 119.070 0.098 0.000 2.864 199 H HA 0.775 5.333 4.556 0.004 0.000 0.354 199 H C -1.208 174.163 175.328 0.071 0.000 1.208 199 H CA -1.335 54.791 56.048 0.130 0.000 1.191 199 H CB 1.644 31.516 29.762 0.182 0.000 1.889 199 H HN 0.687 nan 8.280 nan 0.000 0.574 200 M N 2.381 122.020 119.600 0.065 0.000 2.167 200 M HA 0.186 4.668 4.480 0.004 0.000 0.333 200 M C 0.045 176.376 176.300 0.053 0.000 1.030 200 M CA -0.536 54.753 55.300 -0.018 0.000 0.963 200 M CB 1.430 34.033 32.600 0.004 0.000 1.589 200 M HN 0.767 nan 8.290 nan 0.000 0.431 201 S N 2.956 118.639 115.700 -0.029 0.000 2.503 201 S HA 0.269 4.742 4.470 0.004 0.000 0.217 201 S C 0.213 174.818 174.600 0.008 0.000 0.999 201 S CA -0.018 58.205 58.200 0.038 0.000 0.914 201 S CB 0.317 63.522 63.200 0.009 0.000 0.782 201 S HN 0.817 nan 8.310 nan 0.000 0.520 202 E N -0.684 119.501 120.200 -0.024 0.000 2.380 202 E HA 0.659 5.012 4.350 0.004 0.000 0.281 202 E C -2.248 174.312 176.600 -0.067 0.000 0.999 202 E CA -0.604 55.775 56.400 -0.035 0.000 0.800 202 E CB 1.991 31.673 29.700 -0.029 0.000 1.228 202 E HN 0.174 nan 8.360 nan 0.000 0.436 203 L N 1.863 123.046 121.223 -0.067 0.000 2.540 203 L HA 0.692 5.035 4.340 0.004 0.000 0.256 203 L C -1.943 174.897 176.870 -0.051 0.000 1.001 203 L CA -0.305 54.482 54.840 -0.088 0.000 0.843 203 L CB 2.097 44.081 42.059 -0.126 0.000 1.436 203 L HN 0.569 nan 8.230 nan 0.000 0.410 204 R N 2.576 123.061 120.500 -0.026 0.000 2.566 204 R HA 0.491 4.834 4.340 0.004 0.000 0.271 204 R C -1.321 175.045 176.300 0.110 0.000 1.071 204 R CA -0.781 55.333 56.100 0.023 0.000 0.915 204 R CB 1.811 32.114 30.300 0.005 0.000 1.228 204 R HN 0.835 nan 8.270 nan 0.000 0.449 205 R N 1.012 121.604 120.500 0.153 0.000 2.531 205 R HA 0.216 4.559 4.340 0.004 0.000 0.273 205 R C 0.120 176.435 176.300 0.026 0.000 1.070 205 R CA 0.661 56.861 56.100 0.166 0.000 1.112 205 R CB 0.912 31.296 30.300 0.139 0.000 1.049 205 R HN 0.852 nan 8.270 nan 0.000 0.508 206 T N -0.122 114.403 114.554 -0.048 0.000 2.980 206 T HA 0.258 4.611 4.350 0.004 0.000 0.252 206 T C 0.639 175.315 174.700 -0.039 0.000 0.962 206 T CA -0.343 61.740 62.100 -0.028 0.000 0.932 206 T CB 0.362 69.222 68.868 -0.013 0.000 1.188 206 T HN 0.499 nan 8.240 nan 0.000 0.500 207 R N 0.478 120.916 120.500 -0.105 0.000 2.626 207 R HA 0.618 4.960 4.340 0.004 0.000 0.274 207 R C -1.943 174.280 176.300 -0.128 0.000 1.031 207 R CA -0.334 55.720 56.100 -0.076 0.000 0.898 207 R CB 2.163 32.428 30.300 -0.058 0.000 1.222 207 R HN 0.120 nan 8.270 nan 0.000 0.455 208 S N 2.359 118.040 115.700 -0.033 0.000 2.571 208 S HA 0.494 4.966 4.470 0.004 0.000 0.238 208 S C 0.238 174.859 174.600 0.035 0.000 1.153 208 S CA 0.467 58.645 58.200 -0.036 0.000 1.141 208 S CB 0.712 63.887 63.200 -0.042 0.000 1.133 208 S HN 1.085 nan 8.310 nan 0.000 0.464 209 G N 6.296 115.035 108.800 -0.101 0.000 2.574 209 G HA2 -0.232 3.731 3.960 0.004 0.000 0.301 209 G HA3 -0.232 3.731 3.960 0.004 0.000 0.301 209 G C -2.126 172.660 174.900 -0.190 0.000 1.166 209 G CA 0.288 45.225 45.100 -0.273 0.000 0.971 209 G HN 0.646 nan 8.290 nan 0.000 0.542 210 P HA 0.418 nan 4.420 nan 0.000 0.259 210 P C -0.462 176.586 177.300 -0.421 0.000 1.530 210 P CA -0.040 62.893 63.100 -0.278 0.000 1.022 210 P CB -0.264 31.259 31.700 -0.295 0.000 1.514 211 F N 2.067 121.972 119.950 -0.076 0.000 2.402 211 F HA 0.419 4.948 4.527 0.004 0.000 0.355 211 F C 1.139 176.908 175.800 -0.053 0.000 1.123 211 F CA -0.576 57.392 58.000 -0.054 0.000 1.021 211 F CB 1.739 40.704 39.000 -0.058 0.000 1.160 211 F HN -0.188 nan 8.300 nan 0.000 0.451 212 K N 0.992 121.457 120.400 0.107 0.000 2.439 212 K HA 0.487 4.810 4.320 0.004 0.000 0.260 212 K C -0.921 175.718 176.600 0.065 0.000 1.032 212 K CA -1.090 55.234 56.287 0.061 0.000 0.882 212 K CB 1.446 33.959 32.500 0.021 0.000 1.420 212 K HN 0.387 nan 8.250 nan 0.000 0.455 213 E N 2.019 122.247 120.200 0.046 0.000 1.833 213 E HA -0.018 4.334 4.350 0.004 0.000 0.258 213 E C -0.979 175.647 176.600 0.045 0.000 1.257 213 E CA 0.351 56.779 56.400 0.047 0.000 1.003 213 E CB 0.006 29.728 29.700 0.037 0.000 1.068 213 E HN 0.452 nan 8.360 nan 0.000 0.422 214 D N 0.823 121.255 120.400 0.053 0.000 2.726 214 D HA 0.119 4.762 4.640 0.004 0.000 0.241 214 D C 0.475 176.809 176.300 0.057 0.000 1.150 214 D CA -0.695 53.333 54.000 0.046 0.000 1.089 214 D CB 0.200 41.021 40.800 0.035 0.000 1.260 214 D HN -0.102 nan 8.370 nan 0.000 0.637 215 E N -1.145 119.086 120.200 0.051 0.000 2.435 215 E HA 0.025 4.377 4.350 0.004 0.000 0.195 215 E C 1.600 178.241 176.600 0.070 0.000 1.029 215 E CA 0.996 57.431 56.400 0.060 0.000 0.865 215 E CB -0.303 29.424 29.700 0.044 0.000 0.833 215 E HN 0.602 nan 8.360 nan 0.000 0.510 216 T N -1.734 112.860 114.554 0.067 0.000 3.067 216 T HA 0.040 4.393 4.350 0.004 0.000 0.261 216 T C 0.856 175.617 174.700 0.102 0.000 1.110 216 T CA -0.278 61.868 62.100 0.078 0.000 1.113 216 T CB -0.094 68.819 68.868 0.075 0.000 0.917 216 T HN -0.002 nan 8.240 nan 0.000 0.499 217 L N 1.501 122.784 121.223 0.101 0.000 2.453 217 L HA 0.555 4.898 4.340 0.004 0.000 0.272 217 L C -0.436 176.503 176.870 0.115 0.000 1.182 217 L CA -0.075 54.825 54.840 0.101 0.000 0.858 217 L CB 0.444 42.555 42.059 0.087 0.000 1.120 217 L HN 0.398 nan 8.230 nan 0.000 0.474 218 I N 3.317 123.955 120.570 0.113 0.000 2.692 218 I HA 0.326 4.499 4.170 0.004 0.000 0.293 218 I C -0.083 176.106 176.117 0.121 0.000 1.200 218 I CA -0.372 61.016 61.300 0.146 0.000 1.036 218 I CB 2.190 40.307 38.000 0.195 0.000 1.258 218 I HN 0.815 nan 8.210 nan 0.000 0.421 219 T N 3.733 118.366 114.554 0.133 0.000 2.788 219 T HA 0.284 4.637 4.350 0.004 0.000 0.287 219 T C 1.220 175.996 174.700 0.127 0.000 1.007 219 T CA -0.440 61.736 62.100 0.128 0.000 1.005 219 T CB 1.007 69.967 68.868 0.153 0.000 1.012 219 T HN 0.588 nan 8.240 nan 0.000 0.530 220 L N 0.243 121.533 121.223 0.111 0.000 2.141 220 L HA -0.069 4.273 4.340 0.004 0.000 0.209 220 L C 3.013 179.900 176.870 0.030 0.000 1.094 220 L CA 1.152 56.034 54.840 0.069 0.000 0.763 220 L CB -0.689 41.406 42.059 0.060 0.000 0.908 220 L HN 0.775 nan 8.230 nan 0.000 0.437 221 H N 0.354 119.449 119.070 0.042 0.000 2.253 221 H HA -0.192 4.367 4.556 0.005 0.000 0.296 221 H C 1.830 177.129 175.328 -0.048 0.000 1.074 221 H CA 2.048 58.097 56.048 0.002 0.000 1.263 221 H CB -0.168 29.592 29.762 -0.004 0.000 1.363 221 H HN 0.370 nan 8.280 nan 0.000 0.489 222 D N 0.811 121.254 120.400 0.072 0.000 2.149 222 D HA -0.129 4.514 4.640 0.004 0.000 0.198 222 D C 2.430 178.655 176.300 -0.124 0.000 0.990 222 D CA 0.483 54.377 54.000 -0.176 0.000 0.839 222 D CB -0.569 40.196 40.800 -0.058 0.000 0.948 222 D HN 0.186 nan 8.370 nan 0.000 0.460 223 L N 1.439 122.729 121.223 0.111 0.000 1.956 223 L HA -0.225 4.118 4.340 0.004 0.000 0.216 223 L C 2.481 179.491 176.870 0.233 0.000 1.073 223 L CA 1.981 56.957 54.840 0.226 0.000 0.762 223 L CB -0.862 41.295 42.059 0.163 0.000 0.889 223 L HN 0.078 nan 8.230 nan 0.000 0.433 224 V N -3.187 116.806 119.914 0.130 0.000 2.515 224 V HA -0.180 3.943 4.120 0.004 0.000 0.250 224 V C 2.166 178.344 176.094 0.140 0.000 1.058 224 V CA 1.782 64.179 62.300 0.162 0.000 1.064 224 V CB -1.142 30.766 31.823 0.143 0.000 0.675 224 V HN 0.470 nan 8.190 nan 0.000 0.461 225 D N 0.209 120.574 120.400 -0.057 0.000 2.087 225 D HA -0.174 4.469 4.640 0.004 0.000 0.192 225 D C 2.138 178.140 176.300 -0.496 0.000 0.993 225 D CA 2.150 55.926 54.000 -0.374 0.000 0.828 225 D CB -0.446 40.130 40.800 -0.373 0.000 0.968 225 D HN 0.589 nan 8.370 nan 0.000 0.448 226 Y N -0.162 120.199 120.300 0.102 0.000 2.274 226 Y HA -0.186 4.367 4.550 0.004 0.000 0.290 226 Y C 2.280 178.342 175.900 0.271 0.000 1.145 226 Y CA 0.252 58.577 58.100 0.375 0.000 1.203 226 Y CB -1.096 37.677 38.460 0.521 0.000 0.984 226 Y HN 0.128 nan 8.280 nan 0.000 0.533 227 Y N -0.829 119.549 120.300 0.131 0.000 2.181 227 Y HA -0.293 4.260 4.550 0.004 0.000 0.288 227 Y C 1.807 177.535 175.900 -0.287 0.000 1.146 227 Y CA 1.466 59.353 58.100 -0.356 0.000 1.164 227 Y CB -0.978 37.285 38.460 -0.328 0.000 0.982 227 Y HN 0.145 nan 8.280 nan 0.000 0.515 228 Y N -1.311 118.793 120.300 -0.328 0.000 2.516 228 Y HA -0.083 4.470 4.550 0.004 0.000 0.291 228 Y C 1.930 177.694 175.900 -0.227 0.000 1.131 228 Y CA 0.825 58.674 58.100 -0.418 0.000 1.281 228 Y CB -0.396 37.872 38.460 -0.320 0.000 1.013 228 Y HN 0.114 nan 8.280 nan 0.000 0.554 229 F N -2.308 117.710 119.950 0.114 0.000 2.325 229 F HA -0.229 4.300 4.527 0.004 0.000 0.299 229 F C 2.021 177.893 175.800 0.120 0.000 1.090 229 F CA 0.609 58.680 58.000 0.118 0.000 1.392 229 F CB -0.244 38.862 39.000 0.175 0.000 1.053 229 F HN 0.245 nan 8.300 nan 0.000 0.521 230 W N 1.266 122.595 121.300 0.049 0.000 2.576 230 W HA 0.032 4.695 4.660 0.004 0.000 0.275 230 W C 2.065 178.489 176.519 -0.159 0.000 1.241 230 W CA 0.621 57.940 57.345 -0.043 0.000 1.328 230 W CB -0.135 29.270 29.460 -0.091 0.000 1.092 230 W HN -0.284 nan 8.180 nan 0.000 0.586 231 K N 0.716 120.798 120.400 -0.530 0.000 2.044 231 K HA -0.074 4.248 4.320 0.004 0.000 0.204 231 K C 1.928 178.280 176.600 -0.414 0.000 1.049 231 K CA 2.152 57.978 56.287 -0.767 0.000 0.945 231 K CB -0.222 31.760 32.500 -0.863 0.000 0.724 231 K HN 0.185 nan 8.250 nan 0.000 0.440 232 E N -0.328 119.763 120.200 -0.182 0.000 2.057 232 E HA -0.068 4.284 4.350 0.004 0.000 0.190 232 E C 1.324 177.890 176.600 -0.057 0.000 0.969 232 E CA 1.083 57.435 56.400 -0.081 0.000 0.812 232 E CB 0.133 29.832 29.700 -0.001 0.000 0.777 232 E HN 0.285 nan 8.360 nan 0.000 0.455 233 D N -0.712 119.695 120.400 0.013 0.000 2.262 233 D HA 0.030 4.673 4.640 0.004 0.000 0.212 233 D C 0.835 177.144 176.300 0.016 0.000 0.964 233 D CA 1.024 55.050 54.000 0.044 0.000 0.875 233 D CB 0.636 41.510 40.800 0.122 0.000 0.996 233 D HN 0.270 nan 8.370 nan 0.000 0.497 234 G N 1.433 110.236 108.800 0.005 0.000 2.370 234 G HA2 -0.172 3.791 3.960 0.004 0.000 0.268 234 G HA3 -0.172 3.791 3.960 0.004 0.000 0.268 234 G C -0.248 174.747 174.900 0.159 0.000 1.122 234 G CA -0.373 44.722 45.100 -0.009 0.000 0.963 234 G HN 0.176 nan 8.290 nan 0.000 0.500 235 I N -0.161 120.577 120.570 0.281 0.000 2.436 235 I HA 0.329 4.502 4.170 0.004 0.000 0.289 235 I C 0.929 177.287 176.117 0.402 0.000 1.010 235 I CA -0.781 60.697 61.300 0.296 0.000 1.098 235 I CB 1.517 39.663 38.000 0.243 0.000 1.266 235 I HN 0.291 nan 8.210 nan 0.000 0.434 236 E N 3.349 123.735 120.200 0.310 0.000 2.250 236 E HA -0.138 4.215 4.350 0.004 0.000 0.192 236 E C 1.461 178.132 176.600 0.119 0.000 0.986 236 E CA 0.636 57.166 56.400 0.217 0.000 0.849 236 E CB 0.417 30.198 29.700 0.136 0.000 0.797 236 E HN 0.734 nan 8.360 nan 0.000 0.482 237 E N 0.419 120.663 120.200 0.075 0.000 2.097 237 E HA -0.254 4.098 4.350 0.004 0.000 0.196 237 E C 1.464 177.985 176.600 -0.133 0.000 1.000 237 E CA 1.307 57.661 56.400 -0.076 0.000 0.804 237 E CB -0.483 29.114 29.700 -0.172 0.000 0.740 237 E HN 0.349 nan 8.360 nan 0.000 0.454 238 Y N -0.537 119.767 120.300 0.007 0.000 2.184 238 Y HA -0.078 4.475 4.550 0.004 0.000 0.290 238 Y C 2.123 177.981 175.900 -0.070 0.000 1.129 238 Y CA 1.181 59.209 58.100 -0.119 0.000 1.144 238 Y CB -0.277 38.124 38.460 -0.098 0.000 0.995 238 Y HN 0.079 nan 8.280 nan 0.000 0.513 239 F N 0.930 120.960 119.950 0.132 0.000 2.365 239 F HA -0.112 4.418 4.527 0.004 0.000 0.300 239 F C 2.430 178.243 175.800 0.021 0.000 1.090 239 F CA 1.052 59.118 58.000 0.110 0.000 1.408 239 F CB -0.358 38.690 39.000 0.079 0.000 1.060 239 F HN -0.127 nan 8.300 nan 0.000 0.534 240 R N 1.169 121.631 120.500 -0.062 0.000 2.070 240 R HA -0.215 4.128 4.340 0.004 0.000 0.233 240 R C 2.197 178.413 176.300 -0.140 0.000 1.137 240 R CA 2.178 58.165 56.100 -0.189 0.000 0.945 240 R CB -0.339 29.837 30.300 -0.206 0.000 0.845 240 R HN 0.398 nan 8.270 nan 0.000 0.430 241 K N -0.629 119.702 120.400 -0.114 0.000 2.486 241 K HA 0.125 4.448 4.320 0.004 0.000 0.194 241 K C 1.595 178.179 176.600 -0.027 0.000 1.033 241 K CA 0.954 57.201 56.287 -0.067 0.000 1.004 241 K CB 0.241 32.688 32.500 -0.087 0.000 0.798 241 K HN 0.164 nan 8.250 nan 0.000 0.495 242 A N 1.649 124.437 122.820 -0.053 0.000 1.898 242 A HA 0.101 4.423 4.320 0.004 0.000 0.216 242 A C 1.070 178.625 177.584 -0.048 0.000 1.181 242 A CA 0.645 52.684 52.037 0.003 0.000 0.620 242 A CB -0.373 18.661 19.000 0.056 0.000 0.819 242 A HN 0.324 nan 8.150 nan 0.000 0.442 243 I N -0.766 119.722 120.570 -0.136 0.000 2.676 243 I HA 0.367 4.540 4.170 0.004 0.000 0.309 243 I C -0.512 175.624 176.117 0.031 0.000 0.990 243 I CA -0.893 60.333 61.300 -0.123 0.000 1.168 243 I CB 1.297 39.099 38.000 -0.331 0.000 1.343 243 I HN 0.109 nan 8.210 nan 0.000 0.482 244 Q N 3.431 123.224 119.800 -0.012 0.000 2.345 244 Q HA 0.464 4.806 4.340 0.004 0.000 0.268 244 Q C -2.554 173.462 176.000 0.026 0.000 1.054 244 Q CA -2.232 53.621 55.803 0.084 0.000 0.835 244 Q CB 1.723 30.527 28.738 0.109 0.000 1.339 244 Q HN 0.282 nan 8.270 nan 0.000 0.447 245 P HA -0.001 nan 4.420 nan 0.000 0.265 245 P C 0.721 178.057 177.300 0.059 0.000 1.193 245 P CA 0.209 63.383 63.100 0.123 0.000 0.765 245 P CB 0.381 32.187 31.700 0.177 0.000 0.823 246 M N 0.930 120.554 119.600 0.039 0.000 2.623 246 M HA -0.128 4.354 4.480 0.004 0.000 0.258 246 M C 0.687 176.974 176.300 -0.021 0.000 1.067 246 M CA 1.709 57.010 55.300 0.001 0.000 1.068 246 M CB -0.957 31.619 32.600 -0.040 0.000 1.409 246 M HN 0.118 nan 8.290 nan 0.000 0.504 247 E N 1.515 121.713 120.200 -0.003 0.000 2.418 247 E HA -0.109 4.244 4.350 0.004 0.000 0.197 247 E C 1.852 178.435 176.600 -0.028 0.000 1.026 247 E CA 0.855 57.242 56.400 -0.022 0.000 0.862 247 E CB -0.106 29.597 29.700 0.005 0.000 0.799 247 E HN 0.531 nan 8.360 nan 0.000 0.518 248 K N 0.922 121.308 120.400 -0.024 0.000 2.097 248 K HA 0.003 4.326 4.320 0.004 0.000 0.205 248 K C 1.363 177.858 176.600 -0.175 0.000 1.050 248 K CA 1.269 57.493 56.287 -0.106 0.000 0.938 248 K CB -0.175 32.266 32.500 -0.099 0.000 0.718 248 K HN 0.073 nan 8.250 nan 0.000 0.442 249 A N 0.096 122.908 122.820 -0.013 0.000 2.346 249 A HA 0.196 4.518 4.320 0.004 0.000 0.242 249 A C 0.913 178.561 177.584 0.108 0.000 1.323 249 A CA 0.277 52.384 52.037 0.117 0.000 0.940 249 A CB -0.112 19.050 19.000 0.269 0.000 0.943 249 A HN 0.139 nan 8.150 nan 0.000 0.501 250 V N -1.890 118.037 119.914 0.022 0.000 3.408 250 V HA -0.006 4.116 4.120 0.004 0.000 0.263 250 V C 1.833 177.898 176.094 -0.049 0.000 1.503 250 V CA 0.494 62.766 62.300 -0.045 0.000 1.046 250 V CB -0.043 31.723 31.823 -0.094 0.000 0.851 250 V HN 0.587 nan 8.190 nan 0.000 0.435 251 E N 1.155 121.358 120.200 0.005 0.000 2.136 251 E HA -0.294 4.059 4.350 0.004 0.000 0.202 251 E C 1.852 178.488 176.600 0.059 0.000 1.019 251 E CA 1.920 58.339 56.400 0.032 0.000 0.819 251 E CB -0.193 29.507 29.700 0.001 0.000 0.739 251 E HN 0.851 nan 8.360 nan 0.000 0.458 252 H N -0.386 118.662 119.070 -0.037 0.000 2.556 252 H HA 0.134 4.693 4.556 0.005 0.000 0.268 252 H C 0.527 175.847 175.328 -0.013 0.000 0.996 252 H CA 0.192 56.222 56.048 -0.030 0.000 1.157 252 H CB -0.288 29.453 29.762 -0.036 0.000 1.355 252 H HN 0.060 nan 8.280 nan 0.000 0.597 253 L N 2.616 123.599 121.223 -0.400 0.000 2.331 253 L HA 0.375 4.717 4.340 0.004 0.000 0.275 253 L C -2.170 174.657 176.870 -0.072 0.000 1.022 253 L CA -2.436 52.217 54.840 -0.311 0.000 0.812 253 L CB 2.003 43.845 42.059 -0.362 0.000 1.257 253 L HN -0.002 nan 8.230 nan 0.000 0.435 254 P HA 0.076 nan 4.420 nan 0.000 0.267 254 P C -1.402 175.917 177.300 0.032 0.000 1.205 254 P CA 0.032 63.207 63.100 0.125 0.000 0.765 254 P CB 0.424 32.151 31.700 0.045 0.000 0.828 255 K N 1.551 121.941 120.400 -0.016 0.000 2.203 255 K HA 0.575 4.897 4.320 0.004 0.000 0.251 255 K C -0.430 175.887 176.600 -0.471 0.000 0.944 255 K CA -1.154 54.855 56.287 -0.464 0.000 0.829 255 K CB 2.099 34.022 32.500 -0.962 0.000 1.125 255 K HN 0.264 nan 8.250 nan 0.000 0.430 256 V N -1.457 118.181 119.914 -0.460 0.000 2.444 256 V HA 0.464 4.587 4.120 0.004 0.000 0.294 256 V C -0.964 174.956 176.094 -0.289 0.000 1.022 256 V CA -0.939 61.222 62.300 -0.233 0.000 0.850 256 V CB 0.846 32.620 31.823 -0.082 0.000 0.992 256 V HN 0.711 nan 8.190 nan 0.000 0.426 257 W N 6.091 127.349 121.300 -0.070 0.000 2.358 257 W HA 0.618 5.281 4.660 0.004 0.000 0.307 257 W C -0.010 176.484 176.519 -0.041 0.000 1.203 257 W CA -0.432 56.878 57.345 -0.058 0.000 1.279 257 W CB 1.624 31.047 29.460 -0.062 0.000 1.264 257 W HN 0.781 nan 8.180 nan 0.000 0.474 258 I N 0.272 120.905 120.570 0.106 0.000 2.607 258 I HA 0.514 4.686 4.170 0.004 0.000 0.305 258 I C 0.066 176.211 176.117 0.046 0.000 0.995 258 I CA -1.227 60.106 61.300 0.054 0.000 1.148 258 I CB 1.504 39.503 38.000 -0.001 0.000 1.323 258 I HN 0.165 nan 8.210 nan 0.000 0.461 259 K N 2.629 123.054 120.400 0.042 0.000 2.187 259 K HA 0.092 4.415 4.320 0.004 0.000 0.247 259 K C 0.179 176.790 176.600 0.017 0.000 1.019 259 K CA -0.296 56.018 56.287 0.044 0.000 0.893 259 K CB 0.387 32.919 32.500 0.053 0.000 1.025 259 K HN 0.572 nan 8.250 nan 0.000 0.500 260 D N 0.163 120.604 120.400 0.068 0.000 2.182 260 D HA -0.153 4.489 4.640 0.004 0.000 0.201 260 D C 1.753 178.102 176.300 0.081 0.000 0.986 260 D CA 1.615 55.682 54.000 0.111 0.000 0.847 260 D CB -0.181 40.839 40.800 0.367 0.000 0.942 260 D HN 0.528 nan 8.370 nan 0.000 0.467 261 S N -0.192 115.554 115.700 0.077 0.000 2.461 261 S HA 0.116 4.588 4.470 0.004 0.000 0.228 261 S C 1.926 176.562 174.600 0.059 0.000 1.005 261 S CA 0.575 58.808 58.200 0.056 0.000 0.942 261 S CB 0.029 63.263 63.200 0.056 0.000 0.776 261 S HN 0.224 nan 8.310 nan 0.000 0.514 262 A N 1.008 123.850 122.820 0.037 0.000 2.218 262 A HA 0.439 4.761 4.320 0.004 0.000 0.209 262 A C 1.972 179.566 177.584 0.015 0.000 1.168 262 A CA 0.403 52.462 52.037 0.036 0.000 0.804 262 A CB -0.458 18.556 19.000 0.023 0.000 0.834 262 A HN 0.386 nan 8.150 nan 0.000 0.482 263 V N -0.177 119.718 119.914 -0.031 0.000 2.256 263 V HA -0.143 3.980 4.120 0.004 0.000 0.240 263 V C 3.026 179.159 176.094 0.064 0.000 1.036 263 V CA 1.788 64.042 62.300 -0.076 0.000 1.008 263 V CB -1.351 30.254 31.823 -0.363 0.000 0.648 263 V HN 0.510 nan 8.190 nan 0.000 0.453 264 A N 0.227 123.133 122.820 0.145 0.000 1.917 264 A HA -0.197 4.126 4.320 0.004 0.000 0.219 264 A C 2.403 180.241 177.584 0.423 0.000 1.182 264 A CA 2.522 54.735 52.037 0.293 0.000 0.633 264 A CB -0.956 18.191 19.000 0.246 0.000 0.819 264 A HN 0.615 nan 8.150 nan 0.000 0.448 265 A N -0.673 122.374 122.820 0.379 0.000 1.865 265 A HA -0.048 4.275 4.320 0.004 0.000 0.217 265 A C 2.249 179.898 177.584 0.109 0.000 1.191 265 A CA 1.919 54.125 52.037 0.282 0.000 0.623 265 A CB -1.082 18.060 19.000 0.238 0.000 0.826 265 A HN 0.451 nan 8.150 nan 0.000 0.444 266 V N 0.861 120.826 119.914 0.085 0.000 2.332 266 V HA -0.262 3.861 4.120 0.004 0.000 0.248 266 V C 2.994 179.104 176.094 0.028 0.000 1.055 266 V CA 2.491 64.808 62.300 0.028 0.000 1.038 266 V CB -1.462 30.365 31.823 0.007 0.000 0.651 266 V HN 0.871 nan 8.190 nan 0.000 0.450 267 T N -2.571 112.023 114.554 0.067 0.000 2.881 267 T HA -0.256 4.097 4.350 0.004 0.000 0.270 267 T C 1.487 176.153 174.700 -0.057 0.000 1.068 267 T CA 1.440 63.543 62.100 0.004 0.000 1.131 267 T CB -0.595 68.285 68.868 0.021 0.000 0.871 267 T HN 0.629 nan 8.240 nan 0.000 0.479 268 H N 1.000 120.061 119.070 -0.014 0.000 2.566 268 H HA 0.315 4.873 4.556 0.004 0.000 0.280 268 H C 1.909 177.178 175.328 -0.098 0.000 1.042 268 H CA 0.354 56.371 56.048 -0.052 0.000 1.168 268 H CB -0.151 29.561 29.762 -0.084 0.000 1.340 268 H HN 0.687 nan 8.280 nan 0.000 0.597 269 G N 0.405 109.194 108.800 -0.018 0.000 2.194 269 G HA2 -0.266 3.697 3.960 0.004 0.000 0.236 269 G HA3 -0.266 3.697 3.960 0.004 0.000 0.236 269 G C 0.601 175.465 174.900 -0.060 0.000 0.987 269 G CA 0.018 45.086 45.100 -0.053 0.000 0.635 269 G HN 0.628 nan 8.290 nan 0.000 0.520 270 A N 0.442 123.224 122.820 -0.063 0.000 2.445 270 A HA 0.510 4.832 4.320 0.004 0.000 0.242 270 A C 0.225 177.777 177.584 -0.054 0.000 1.075 270 A CA 0.352 52.340 52.037 -0.081 0.000 0.777 270 A CB 0.284 19.214 19.000 -0.117 0.000 1.013 270 A HN 0.287 nan 8.150 nan 0.000 0.493 271 D N 0.795 121.164 120.400 -0.053 0.000 2.302 271 D HA 0.296 4.939 4.640 0.004 0.000 0.248 271 D C -0.135 176.149 176.300 -0.028 0.000 1.094 271 D CA -0.134 53.843 54.000 -0.038 0.000 0.897 271 D CB 1.385 42.163 40.800 -0.036 0.000 1.200 271 D HN 0.396 nan 8.370 nan 0.000 0.429 272 L N 1.999 123.210 121.223 -0.020 0.000 2.410 272 L HA 0.305 4.648 4.340 0.004 0.000 0.273 272 L C -0.140 176.726 176.870 -0.007 0.000 1.144 272 L CA -0.032 54.802 54.840 -0.011 0.000 0.863 272 L CB 0.201 42.253 42.059 -0.012 0.000 1.140 272 L HN 0.402 nan 8.230 nan 0.000 0.463 273 A N 4.550 127.370 122.820 0.000 0.000 2.252 273 A HA 0.504 4.827 4.320 0.004 0.000 0.305 273 A C 1.109 178.700 177.584 0.010 0.000 1.097 273 A CA -0.201 51.839 52.037 0.004 0.000 0.849 273 A CB 0.793 19.797 19.000 0.006 0.000 1.142 273 A HN 0.709 nan 8.150 nan 0.000 0.499 274 V N 1.146 121.067 119.914 0.012 0.000 2.358 274 V HA -0.086 4.037 4.120 0.004 0.000 0.246 274 V C -0.712 175.394 176.094 0.021 0.000 1.047 274 V CA 2.250 64.560 62.300 0.016 0.000 1.035 274 V CB -1.515 30.317 31.823 0.015 0.000 0.658 274 V HN 0.839 nan 8.190 nan 0.000 0.452 275 P HA -0.048 nan 4.420 nan 0.000 0.242 275 P C 1.133 178.450 177.300 0.030 0.000 1.198 275 P CA 1.541 64.656 63.100 0.025 0.000 0.756 275 P CB -0.325 31.390 31.700 0.024 0.000 0.911 276 G N -0.686 108.131 108.800 0.029 0.000 3.044 276 G HA2 0.194 4.156 3.960 0.004 0.000 0.223 276 G HA3 0.194 4.156 3.960 0.004 0.000 0.223 276 G C 0.511 175.432 174.900 0.034 0.000 1.123 276 G CA -0.142 44.977 45.100 0.032 0.000 0.765 276 G HN 0.194 nan 8.290 nan 0.000 0.546 277 I N 1.126 121.718 120.570 0.036 0.000 2.428 277 I HA 0.452 4.625 4.170 0.004 0.000 0.289 277 I C 1.223 177.373 176.117 0.055 0.000 1.019 277 I CA -0.542 60.787 61.300 0.047 0.000 1.351 277 I CB 1.957 39.984 38.000 0.045 0.000 1.412 277 I HN 0.038 nan 8.210 nan 0.000 0.513 278 A N 6.065 128.931 122.820 0.076 0.000 1.969 278 A HA 0.316 4.639 4.320 0.004 0.000 0.205 278 A C 0.662 178.289 177.584 0.072 0.000 1.364 278 A CA 0.475 52.552 52.037 0.066 0.000 0.756 278 A CB 0.347 19.387 19.000 0.068 0.000 0.988 278 A HN 0.690 nan 8.150 nan 0.000 0.490 279 K N -0.514 119.966 120.400 0.134 0.000 2.443 279 K HA 0.713 5.035 4.320 0.004 0.000 0.251 279 K C -1.443 175.324 176.600 0.278 0.000 0.972 279 K CA -0.584 55.791 56.287 0.148 0.000 0.833 279 K CB 2.458 34.977 32.500 0.031 0.000 1.317 279 K HN 0.450 nan 8.250 nan 0.000 0.441 280 L N -2.568 118.807 121.223 0.253 0.000 2.556 280 L HA 0.517 4.860 4.340 0.004 0.000 0.257 280 L C -0.778 176.264 176.870 0.288 0.000 0.955 280 L CA -1.153 53.841 54.840 0.257 0.000 0.850 280 L CB 1.611 43.755 42.059 0.141 0.000 1.398 280 L HN 0.608 nan 8.230 nan 0.000 0.412 281 H N 0.619 119.824 119.070 0.226 0.000 2.757 281 H HA 0.571 5.130 4.556 0.004 0.000 0.370 281 H C -0.010 175.369 175.328 0.086 0.000 1.172 281 H CA 0.101 56.247 56.048 0.164 0.000 1.426 281 H CB 1.427 31.254 29.762 0.108 0.000 1.438 281 H HN 0.894 nan 8.280 nan 0.000 0.612 282 A N 1.078 124.009 122.820 0.185 0.000 2.305 282 A HA 0.505 4.828 4.320 0.004 0.000 0.322 282 A C 0.900 178.496 177.584 0.021 0.000 1.187 282 A CA 0.199 52.283 52.037 0.078 0.000 0.825 282 A CB 0.383 19.416 19.000 0.054 0.000 1.164 282 A HN 0.962 nan 8.150 nan 0.000 0.498 283 G N 1.299 110.113 108.800 0.022 0.000 2.164 283 G HA2 -0.112 3.850 3.960 0.004 0.000 0.154 283 G HA3 -0.112 3.850 3.960 0.004 0.000 0.154 283 G C -0.095 174.811 174.900 0.010 0.000 1.014 283 G CA -0.149 44.954 45.100 0.005 0.000 0.683 283 G HN 0.731 nan 8.290 nan 0.000 0.500 284 I N 1.117 121.701 120.570 0.023 0.000 2.496 284 I HA 0.392 4.565 4.170 0.004 0.000 0.285 284 I C 0.749 176.875 176.117 0.016 0.000 1.080 284 I CA 0.098 61.411 61.300 0.021 0.000 1.404 284 I CB 0.979 38.997 38.000 0.029 0.000 1.403 284 I HN -0.053 nan 8.210 nan 0.000 0.539 285 K N 5.298 125.705 120.400 0.012 0.000 2.313 285 K HA 0.568 4.890 4.320 0.004 0.000 0.235 285 K C -0.582 176.024 176.600 0.009 0.000 1.035 285 K CA -1.126 55.167 56.287 0.011 0.000 0.868 285 K CB 1.576 34.083 32.500 0.011 0.000 1.232 285 K HN 0.441 nan 8.250 nan 0.000 0.459 286 R N 0.303 120.808 120.500 0.009 0.000 2.242 286 R HA 0.191 4.534 4.340 0.004 0.000 0.334 286 R C 0.525 176.829 176.300 0.007 0.000 1.071 286 R CA 0.639 56.743 56.100 0.007 0.000 0.922 286 R CB 0.475 30.779 30.300 0.006 0.000 1.023 286 R HN 1.015 nan 8.270 nan 0.000 0.458 287 G N 2.708 111.511 108.800 0.005 0.000 2.380 287 G HA2 -0.211 3.751 3.960 0.004 0.000 0.197 287 G HA3 -0.211 3.751 3.960 0.004 0.000 0.197 287 G C -0.169 174.735 174.900 0.007 0.000 1.001 287 G CA -0.603 44.501 45.100 0.006 0.000 0.668 287 G HN 0.557 nan 8.290 nan 0.000 0.483 288 D N 0.478 120.882 120.400 0.006 0.000 2.372 288 D HA 0.489 5.131 4.640 0.004 0.000 0.243 288 D C 0.353 176.651 176.300 -0.003 0.000 1.121 288 D CA -0.162 53.839 54.000 0.003 0.000 0.898 288 D CB 1.342 42.143 40.800 0.001 0.000 1.202 288 D HN 0.253 nan 8.370 nan 0.000 0.428 289 L N 3.172 124.390 121.223 -0.007 0.000 2.319 289 L HA 0.325 4.667 4.340 0.004 0.000 0.280 289 L C -0.785 176.066 176.870 -0.032 0.000 1.099 289 L CA -0.299 54.532 54.840 -0.014 0.000 0.828 289 L CB 0.770 42.824 42.059 -0.008 0.000 1.150 289 L HN 0.221 nan 8.230 nan 0.000 0.442 290 V N 2.984 122.879 119.914 -0.033 0.000 2.495 290 V HA 0.894 5.016 4.120 0.004 0.000 0.298 290 V C 0.184 176.235 176.094 -0.071 0.000 1.031 290 V CA -0.772 61.498 62.300 -0.051 0.000 0.871 290 V CB 1.073 32.873 31.823 -0.038 0.000 0.988 290 V HN 0.941 nan 8.190 nan 0.000 0.432 291 A N 5.443 128.195 122.820 -0.113 0.000 2.363 291 A HA 0.790 5.113 4.320 0.004 0.000 0.270 291 A C -0.185 177.284 177.584 -0.192 0.000 1.121 291 A CA -0.439 51.513 52.037 -0.142 0.000 0.800 291 A CB -0.016 18.874 19.000 -0.183 0.000 1.052 291 A HN 0.916 nan 8.150 nan 0.000 0.493 292 I N 3.480 123.960 120.570 -0.150 0.000 2.339 292 I HA 0.327 4.500 4.170 0.004 0.000 0.290 292 I C -0.191 175.806 176.117 -0.201 0.000 0.994 292 I CA -0.066 61.135 61.300 -0.164 0.000 1.191 292 I CB 1.141 39.089 38.000 -0.087 0.000 1.343 292 I HN 0.502 nan 8.210 nan 0.000 0.458 293 M N 4.535 123.949 119.600 -0.309 0.000 2.535 293 M HA 0.412 4.894 4.480 0.004 0.000 0.314 293 M C 0.194 176.394 176.300 -0.166 0.000 1.153 293 M CA -0.649 54.459 55.300 -0.320 0.000 0.924 293 M CB 2.159 34.344 32.600 -0.692 0.000 1.710 293 M HN 0.649 nan 8.290 nan 0.000 0.451 294 T N -1.283 113.246 114.554 -0.043 0.000 2.754 294 T HA 0.470 4.823 4.350 0.004 0.000 0.286 294 T C 1.276 176.107 174.700 0.217 0.000 0.997 294 T CA -0.696 61.427 62.100 0.038 0.000 0.982 294 T CB 0.808 69.702 68.868 0.043 0.000 1.027 294 T HN 0.600 nan 8.240 nan 0.000 0.529 295 L N -0.080 121.273 121.223 0.217 0.000 2.291 295 L HA 0.066 4.409 4.340 0.004 0.000 0.214 295 L C 2.439 179.430 176.870 0.201 0.000 1.120 295 L CA 1.094 56.083 54.840 0.249 0.000 0.799 295 L CB -0.367 41.764 42.059 0.121 0.000 0.925 295 L HN 0.695 nan 8.230 nan 0.000 0.446 296 K N -0.451 120.061 120.400 0.186 0.000 2.437 296 K HA 0.028 4.351 4.320 0.004 0.000 0.198 296 K C -0.512 176.191 176.600 0.171 0.000 1.024 296 K CA -0.036 56.341 56.287 0.150 0.000 1.148 296 K CB 0.176 32.758 32.500 0.136 0.000 0.860 296 K HN 0.112 nan 8.250 nan 0.000 0.515 297 D N 2.350 122.887 120.400 0.228 0.000 2.848 297 D HA -0.127 4.516 4.640 0.004 0.000 0.245 297 D C -1.043 175.334 176.300 0.128 0.000 1.122 297 D CA 1.132 55.250 54.000 0.197 0.000 0.769 297 D CB -0.919 40.006 40.800 0.209 0.000 1.025 297 D HN 0.440 nan 8.370 nan 0.000 0.423 298 E N 0.240 120.512 120.200 0.121 0.000 2.210 298 E HA 0.467 4.820 4.350 0.004 0.000 0.266 298 E C -0.062 176.558 176.600 0.035 0.000 0.883 298 E CA -1.093 55.386 56.400 0.131 0.000 0.761 298 E CB 2.079 31.949 29.700 0.283 0.000 1.156 298 E HN 0.060 nan 8.360 nan 0.000 0.412 299 L N 4.048 125.264 121.223 -0.012 0.000 2.418 299 L HA 0.048 4.390 4.340 0.004 0.000 0.274 299 L C 0.064 176.909 176.870 -0.043 0.000 1.135 299 L CA 0.527 55.328 54.840 -0.065 0.000 0.870 299 L CB 0.783 42.777 42.059 -0.108 0.000 1.154 299 L HN 0.610 nan 8.230 nan 0.000 0.462 300 V N 4.661 124.556 119.914 -0.032 0.000 2.484 300 V HA 0.561 4.684 4.120 0.004 0.000 0.236 300 V C 0.844 176.979 176.094 0.068 0.000 1.062 300 V CA 0.844 63.134 62.300 -0.017 0.000 1.081 300 V CB -0.691 31.107 31.823 -0.042 0.000 0.751 300 V HN 0.941 nan 8.190 nan 0.000 0.484 301 A N -0.834 122.033 122.820 0.078 0.000 2.581 301 A HA 0.796 5.118 4.320 0.004 0.000 0.290 301 A C -1.756 175.901 177.584 0.122 0.000 1.119 301 A CA -0.466 51.653 52.037 0.137 0.000 0.670 301 A CB 1.326 20.334 19.000 0.013 0.000 1.280 301 A HN 0.182 nan 8.150 nan 0.000 0.425 302 L N -0.138 121.172 121.223 0.146 0.000 2.354 302 L HA 0.861 5.204 4.340 0.004 0.000 0.269 302 L C 0.423 177.313 176.870 0.032 0.000 1.005 302 L CA -0.354 54.542 54.840 0.094 0.000 0.819 302 L CB 2.523 44.686 42.059 0.175 0.000 1.311 302 L HN 1.208 nan 8.230 nan 0.000 0.423 303 G N 0.953 109.758 108.800 0.008 0.000 2.523 303 G HA2 0.299 4.262 3.960 0.004 0.000 0.291 303 G HA3 0.299 4.262 3.960 0.004 0.000 0.291 303 G C -1.966 172.929 174.900 -0.008 0.000 1.450 303 G CA -0.786 44.311 45.100 -0.005 0.000 0.790 303 G HN 0.336 nan 8.290 nan 0.000 0.496 304 K N 0.077 120.472 120.400 -0.008 0.000 2.218 304 K HA 0.607 4.929 4.320 0.004 0.000 0.276 304 K C 0.458 177.054 176.600 -0.007 0.000 1.022 304 K CA -0.153 56.130 56.287 -0.006 0.000 0.946 304 K CB 1.712 34.210 32.500 -0.004 0.000 1.000 304 K HN 0.687 nan 8.250 nan 0.000 0.468 305 A N 3.215 126.032 122.820 -0.005 0.000 2.388 305 A HA 0.178 4.500 4.320 0.004 0.000 0.257 305 A C 0.723 178.306 177.584 -0.001 0.000 1.095 305 A CA -0.252 51.784 52.037 -0.003 0.000 0.791 305 A CB 0.315 19.315 19.000 0.001 0.000 1.029 305 A HN 0.717 nan 8.150 nan 0.000 0.489 306 M N 1.032 120.632 119.600 -0.001 0.000 2.382 306 M HA 0.292 4.775 4.480 0.004 0.000 0.247 306 M C 0.168 176.470 176.300 0.002 0.000 1.104 306 M CA 0.973 56.272 55.300 -0.001 0.000 1.030 306 M CB -0.710 31.889 32.600 -0.003 0.000 1.424 306 M HN 0.728 nan 8.290 nan 0.000 0.486 307 M N -0.528 119.075 119.600 0.005 0.000 2.744 307 M HA 0.335 4.818 4.480 0.004 0.000 0.283 307 M C 0.057 176.364 176.300 0.011 0.000 1.275 307 M CA -0.575 54.730 55.300 0.008 0.000 0.796 307 M CB 2.537 35.143 32.600 0.009 0.000 1.739 307 M HN 0.033 nan 8.290 nan 0.000 0.454 308 T N -2.395 112.167 114.554 0.013 0.000 2.897 308 T HA 0.345 4.697 4.350 0.004 0.000 0.278 308 T C 0.731 175.444 174.700 0.022 0.000 0.981 308 T CA -0.737 61.373 62.100 0.016 0.000 0.973 308 T CB 1.149 70.026 68.868 0.015 0.000 1.092 308 T HN 0.541 nan 8.240 nan 0.000 0.543 309 S N 0.367 116.083 115.700 0.026 0.000 2.469 309 S HA -0.106 4.367 4.470 0.004 0.000 0.238 309 S C 2.073 176.691 174.600 0.031 0.000 0.998 309 S CA 0.778 58.999 58.200 0.035 0.000 0.957 309 S CB -0.333 62.892 63.200 0.041 0.000 0.764 309 S HN 0.585 nan 8.310 nan 0.000 0.514 310 Q N 0.936 120.750 119.800 0.023 0.000 2.089 310 Q HA 0.043 4.385 4.340 0.004 0.000 0.195 310 Q C 1.869 177.879 176.000 0.018 0.000 0.963 310 Q CA 0.902 56.717 55.803 0.020 0.000 0.834 310 Q CB -0.324 28.423 28.738 0.016 0.000 0.906 310 Q HN 0.631 nan 8.270 nan 0.000 0.452 311 E N 0.417 120.627 120.200 0.017 0.000 2.204 311 E HA -0.060 4.293 4.350 0.004 0.000 0.194 311 E C 1.909 178.519 176.600 0.016 0.000 0.989 311 E CA 0.736 57.145 56.400 0.014 0.000 0.824 311 E CB -0.040 29.667 29.700 0.012 0.000 0.756 311 E HN 0.272 nan 8.360 nan 0.000 0.477 312 M N -0.096 119.516 119.600 0.020 0.000 2.419 312 M HA -0.048 4.435 4.480 0.004 0.000 0.264 312 M C 1.895 178.210 176.300 0.025 0.000 1.082 312 M CA 0.623 55.936 55.300 0.022 0.000 1.119 312 M CB 0.186 32.803 32.600 0.027 0.000 1.398 312 M HN 0.092 nan 8.290 nan 0.000 0.453 313 L N 0.110 121.348 121.223 0.025 0.000 2.168 313 L HA 0.021 4.363 4.340 0.004 0.000 0.203 313 L C 2.080 178.962 176.870 0.019 0.000 1.078 313 L CA 1.717 56.572 54.840 0.025 0.000 0.780 313 L CB -0.187 41.888 42.059 0.027 0.000 0.939 313 L HN 0.178 nan 8.230 nan 0.000 0.451 314 E N -0.690 119.520 120.200 0.016 0.000 2.021 314 E HA -0.068 4.284 4.350 0.004 0.000 0.189 314 E C 0.542 177.149 176.600 0.012 0.000 0.980 314 E CA 0.575 56.983 56.400 0.013 0.000 0.803 314 E CB 0.053 29.760 29.700 0.012 0.000 0.766 314 E HN 0.328 nan 8.360 nan 0.000 0.449 315 K N 0.353 120.761 120.400 0.012 0.000 2.118 315 K HA 0.077 4.400 4.320 0.004 0.000 0.240 315 K C 0.982 177.589 176.600 0.012 0.000 1.035 315 K CA 0.610 56.904 56.287 0.011 0.000 0.899 315 K CB 0.835 33.341 32.500 0.010 0.000 1.085 315 K HN 0.165 nan 8.250 nan 0.000 0.498 316 T N -2.317 112.244 114.554 0.011 0.000 3.004 316 T HA 0.174 4.527 4.350 0.004 0.000 0.266 316 T C 0.082 174.789 174.700 0.012 0.000 0.986 316 T CA -0.304 61.803 62.100 0.013 0.000 0.902 316 T CB 0.398 69.273 68.868 0.012 0.000 1.118 316 T HN 0.210 nan 8.240 nan 0.000 0.522 317 K N 1.421 121.826 120.400 0.010 0.000 2.397 317 K HA 0.725 5.048 4.320 0.004 0.000 0.253 317 K C 0.052 176.655 176.600 0.006 0.000 0.932 317 K CA -0.388 55.904 56.287 0.008 0.000 0.795 317 K CB 2.058 34.562 32.500 0.007 0.000 1.159 317 K HN 0.441 nan 8.250 nan 0.000 0.424 318 G N 1.668 110.471 108.800 0.005 0.000 2.347 318 G HA2 0.002 3.964 3.960 0.004 0.000 0.477 318 G HA3 0.002 3.964 3.960 0.004 0.000 0.477 318 G C -1.426 173.475 174.900 0.001 0.000 1.349 318 G CA -1.088 44.014 45.100 0.002 0.000 1.000 318 G HN 0.295 nan 8.290 nan 0.000 0.605 319 I N 1.618 122.186 120.570 -0.003 0.000 2.325 319 I HA 0.500 4.673 4.170 0.004 0.000 0.291 319 I C 1.391 177.507 176.117 -0.003 0.000 1.019 319 I CA 0.412 61.709 61.300 -0.005 0.000 1.302 319 I CB 0.748 38.742 38.000 -0.010 0.000 1.401 319 I HN 0.925 nan 8.210 nan 0.000 0.485 320 A N 6.646 129.465 122.820 -0.002 0.000 1.920 320 A HA 0.274 4.596 4.320 0.004 0.000 0.209 320 A C 0.638 178.220 177.584 -0.003 0.000 1.229 320 A CA 0.491 52.529 52.037 0.001 0.000 0.671 320 A CB 0.382 19.386 19.000 0.006 0.000 0.886 320 A HN 0.431 nan 8.150 nan 0.000 0.461 321 V N 1.354 121.264 119.914 -0.008 0.000 2.525 321 V HA 0.284 4.406 4.120 0.004 0.000 0.299 321 V C -1.500 174.584 176.094 -0.017 0.000 1.034 321 V CA -0.772 61.521 62.300 -0.013 0.000 0.863 321 V CB 1.554 33.367 31.823 -0.017 0.000 0.999 321 V HN 0.439 nan 8.190 nan 0.000 0.423 322 D N 4.154 124.544 120.400 -0.017 0.000 2.383 322 D HA 0.195 4.838 4.640 0.004 0.000 0.245 322 D C -0.048 176.237 176.300 -0.025 0.000 1.263 322 D CA 0.035 54.023 54.000 -0.021 0.000 0.936 322 D CB 0.997 41.786 40.800 -0.018 0.000 1.053 322 D HN 0.279 nan 8.370 nan 0.000 0.507 323 V N 4.919 124.815 119.914 -0.031 0.000 2.450 323 V HA 0.029 4.152 4.120 0.004 0.000 0.281 323 V C 1.253 177.319 176.094 -0.046 0.000 1.019 323 V CA 0.566 62.844 62.300 -0.036 0.000 1.062 323 V CB 0.801 32.600 31.823 -0.041 0.000 0.979 323 V HN 0.610 nan 8.190 nan 0.000 0.477 324 E N 3.030 123.202 120.200 -0.046 0.000 2.207 324 E HA 0.169 4.522 4.350 0.004 0.000 0.197 324 E C 0.048 176.588 176.600 -0.099 0.000 0.914 324 E CA 0.093 56.459 56.400 -0.056 0.000 0.914 324 E CB 0.474 30.155 29.700 -0.032 0.000 0.893 324 E HN 0.415 nan 8.360 nan 0.000 0.479 325 K N 1.285 121.614 120.400 -0.118 0.000 2.483 325 K HA 0.324 4.647 4.320 0.004 0.000 0.256 325 K C -1.300 175.022 176.600 -0.464 0.000 0.961 325 K CA -0.290 55.823 56.287 -0.291 0.000 0.873 325 K CB 2.161 34.522 32.500 -0.232 0.000 1.107 325 K HN -0.148 nan 8.250 nan 0.000 0.432 326 V N 5.060 124.669 119.914 -0.508 0.000 2.465 326 V HA 0.330 4.452 4.120 0.004 0.000 0.279 326 V C 0.131 175.854 176.094 -0.619 0.000 1.045 326 V CA -0.029 62.031 62.300 -0.400 0.000 0.938 326 V CB 0.706 32.391 31.823 -0.230 0.000 0.986 326 V HN 0.711 nan 8.190 nan 0.000 0.467 327 F N 1.379 121.288 119.950 -0.069 0.000 2.640 327 F HA 0.361 4.891 4.527 0.005 0.000 0.285 327 F C 0.974 176.697 175.800 -0.128 0.000 1.031 327 F CA -0.268 57.709 58.000 -0.038 0.000 1.240 327 F CB 0.350 39.343 39.000 -0.010 0.000 1.011 327 F HN 0.318 nan 8.300 nan 0.000 0.656 328 M N 3.332 122.872 119.600 -0.100 0.000 2.219 328 M HA 0.250 4.733 4.480 0.004 0.000 0.353 328 M C -2.403 173.642 176.300 -0.425 0.000 1.304 328 M CA -1.686 53.332 55.300 -0.470 0.000 1.115 328 M CB 0.724 33.099 32.600 -0.375 0.000 1.664 328 M HN -0.245 nan 8.290 nan 0.000 0.459 329 P HA 0.137 nan 4.420 nan 0.000 0.271 329 P C -0.571 176.624 177.300 -0.175 0.000 1.233 329 P CA -0.016 62.880 63.100 -0.341 0.000 0.789 329 P CB 0.518 32.039 31.700 -0.298 0.000 0.951 330 R N 0.695 121.176 120.500 -0.031 0.000 2.173 330 R HA -0.014 4.328 4.340 0.004 0.000 0.208 330 R C 1.191 177.600 176.300 0.182 0.000 1.035 330 R CA 1.047 57.161 56.100 0.023 0.000 1.004 330 R CB -0.281 29.942 30.300 -0.129 0.000 0.917 330 R HN 0.607 nan 8.270 nan 0.000 0.462 331 D N -0.620 119.923 120.400 0.238 0.000 2.328 331 D HA -0.108 4.535 4.640 0.004 0.000 0.226 331 D C 0.739 177.263 176.300 0.373 0.000 1.066 331 D CA 0.116 54.278 54.000 0.270 0.000 0.861 331 D CB 0.017 40.960 40.800 0.238 0.000 0.912 331 D HN 0.159 nan 8.370 nan 0.000 0.521 332 W N 0.978 122.343 121.300 0.109 0.000 2.452 332 W HA 0.098 4.760 4.660 0.004 0.000 0.313 332 W C 0.459 176.877 176.519 -0.169 0.000 1.176 332 W CA 0.401 57.769 57.345 0.038 0.000 1.350 332 W CB -0.675 28.868 29.460 0.139 0.000 1.148 332 W HN -0.114 nan 8.180 nan 0.000 0.498 333 Y N 1.149 121.613 120.300 0.273 0.000 2.341 333 Y HA 0.350 4.902 4.550 0.004 0.000 0.338 333 Y C -1.650 174.225 175.900 -0.041 0.000 0.965 333 Y CA -3.005 55.144 58.100 0.080 0.000 1.108 333 Y CB 0.623 39.165 38.460 0.136 0.000 1.180 333 Y HN -0.306 nan 8.280 nan 0.000 0.458 334 P HA 0.143 nan 4.420 nan 0.000 0.274 334 P C -1.208 175.963 177.300 -0.214 0.000 1.256 334 P CA -0.742 62.236 63.100 -0.205 0.000 0.795 334 P CB 1.106 32.565 31.700 -0.401 0.000 1.038 335 K N 1.094 121.318 120.400 -0.293 0.000 2.416 335 K HA 0.191 4.514 4.320 0.004 0.000 0.283 335 K C 0.286 176.538 176.600 -0.580 0.000 1.037 335 K CA -0.020 55.927 56.287 -0.567 0.000 0.995 335 K CB 0.044 31.911 32.500 -1.056 0.000 0.938 335 K HN 0.321 nan 8.250 nan 0.000 0.475 336 L N 2.245 123.202 121.223 -0.444 0.000 3.298 336 L HA 0.214 4.556 4.340 0.004 0.000 0.296 336 L C -0.448 176.327 176.870 -0.158 0.000 1.237 336 L CA -0.421 54.249 54.840 -0.283 0.000 1.038 336 L CB 0.137 42.118 42.059 -0.131 0.000 1.423 336 L HN 0.676 nan 8.230 nan 0.000 0.605 337 W N 0.000 121.269 121.300 -0.051 0.000 2.388 337 W HA 0.000 4.663 4.660 0.004 0.000 0.303 337 W CA 0.000 57.320 57.345 -0.041 0.000 1.226 337 W CB 0.000 29.429 29.460 -0.052 0.000 1.126 337 W HN 0.000 nan 8.180 nan 0.000 0.535