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 3pzl_1_A DATA FIRST_RESID 13 DATA SEQUENCE ASELRSIFSL KKIADAVNGY EEAKYVVFGI PFDNTSSYRR GSKYAPDSIR DATA SEQUENCE GAYVNLESYE YSYGIDLLAS GXADLGDXEE SEDVEYVIDT VESVVSAVXS DATA SEQUENCE DGKIPIXLGG EHSITVGAVR ALPKDVDLVI VDAHSDFRSS YXGNKYNHAC DATA SEQUENCE VTRRALDLLG EGRITSIGIR SVSREEFEDP DFRKVSFISS FDVKKNGIDK DATA SEQUENCE YIEEVDRKSR RVYISVDXDG IDPAYAPAVG TPEPFGLADT DVRRLIERLS DATA SEQUENCE YKAVGFDIVE FSPLYDNGNT SXLAAKLLQV FIASREKYYK 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.613 177.584 0.048 0.000 1.274 13 A CA 0.000 52.062 52.037 0.041 0.000 0.836 13 A CB 0.000 19.017 19.000 0.029 0.000 0.831 14 S N 0.672 116.397 115.700 0.042 0.000 2.470 14 S HA 0.037 4.511 4.470 0.008 0.000 0.222 14 S C 1.279 175.908 174.600 0.048 0.000 1.024 14 S CA 1.003 59.229 58.200 0.043 0.000 0.931 14 S CB -0.387 62.833 63.200 0.033 0.000 0.791 14 S HN 0.546 nan 8.310 nan 0.000 0.513 15 E N 1.628 121.855 120.200 0.046 0.000 2.265 15 E HA -0.034 4.321 4.350 0.008 0.000 0.196 15 E C 1.753 178.395 176.600 0.069 0.000 0.996 15 E CA 1.031 57.458 56.400 0.045 0.000 0.832 15 E CB -0.457 29.266 29.700 0.039 0.000 0.756 15 E HN 0.529 nan 8.360 nan 0.000 0.491 16 L N 0.259 121.543 121.223 0.103 0.000 2.162 16 L HA -0.035 4.309 4.340 0.008 0.000 0.205 16 L C 2.382 179.376 176.870 0.207 0.000 1.086 16 L CA 0.727 55.681 54.840 0.192 0.000 0.778 16 L CB -0.169 41.996 42.059 0.177 0.000 0.928 16 L HN -0.009 nan 8.230 nan 0.000 0.446 17 R N -0.687 119.889 120.500 0.127 0.000 2.237 17 R HA -0.103 4.242 4.340 0.008 0.000 0.219 17 R C 2.401 178.751 176.300 0.082 0.000 1.080 17 R CA 1.208 57.373 56.100 0.109 0.000 0.995 17 R CB -0.282 30.062 30.300 0.073 0.000 0.875 17 R HN 0.205 nan 8.270 nan 0.000 0.462 18 S N 0.174 115.910 115.700 0.059 0.000 2.470 18 S HA 0.095 4.569 4.470 0.008 0.000 0.225 18 S C 1.682 176.270 174.600 -0.021 0.000 1.006 18 S CA 0.366 58.580 58.200 0.022 0.000 0.934 18 S CB 0.218 63.428 63.200 0.016 0.000 0.778 18 S HN 0.228 nan 8.310 nan 0.000 0.517 19 I N -0.538 120.004 120.570 -0.047 0.000 3.172 19 I HA 0.273 4.448 4.170 0.008 0.000 0.278 19 I C -0.345 175.524 176.117 -0.413 0.000 1.174 19 I CA 0.241 61.388 61.300 -0.256 0.000 1.445 19 I CB 0.202 37.978 38.000 -0.372 0.000 1.175 19 I HN 0.161 nan 8.210 nan 0.000 0.447 20 F N 1.070 121.032 119.950 0.019 0.000 2.492 20 F HA 0.478 5.009 4.527 0.006 0.000 0.327 20 F C 0.401 176.214 175.800 0.021 0.000 1.079 20 F CA -0.687 57.325 58.000 0.019 0.000 0.967 20 F CB 1.822 40.832 39.000 0.017 0.000 1.169 20 F HN -0.165 nan 8.300 nan 0.000 0.472 21 S N 1.858 117.687 115.700 0.215 0.000 2.550 21 S HA 0.738 5.213 4.470 0.008 0.000 0.270 21 S C -1.328 173.341 174.600 0.116 0.000 1.145 21 S CA -1.062 57.217 58.200 0.131 0.000 0.852 21 S CB 1.016 64.265 63.200 0.082 0.000 1.119 21 S HN 0.559 nan 8.310 nan 0.000 0.465 22 L N 1.697 122.972 121.223 0.087 0.000 2.456 22 L HA 0.497 4.842 4.340 0.008 0.000 0.257 22 L C 0.782 177.690 176.870 0.064 0.000 1.162 22 L CA -0.971 53.912 54.840 0.072 0.000 0.808 22 L CB 0.528 42.621 42.059 0.058 0.000 1.136 22 L HN 0.748 nan 8.230 nan 0.000 0.466 23 K N 1.838 122.273 120.400 0.059 0.000 2.451 23 K HA 0.173 4.498 4.320 0.008 0.000 0.280 23 K C -0.754 175.873 176.600 0.046 0.000 1.020 23 K CA 0.387 56.707 56.287 0.055 0.000 1.008 23 K CB 0.502 33.035 32.500 0.056 0.000 0.917 23 K HN 0.458 nan 8.250 nan 0.000 0.478 24 K N 3.316 123.738 120.400 0.035 0.000 2.555 24 K HA 0.344 4.668 4.320 0.008 0.000 0.279 24 K C -0.782 175.799 176.600 -0.031 0.000 0.986 24 K CA -0.844 55.450 56.287 0.012 0.000 0.880 24 K CB 1.233 33.742 32.500 0.016 0.000 1.474 24 K HN 0.488 nan 8.250 nan 0.000 0.433 25 I N 2.699 123.207 120.570 -0.103 0.000 2.598 25 I HA -0.091 4.084 4.170 0.008 0.000 0.284 25 I C 1.495 177.457 176.117 -0.258 0.000 1.140 25 I CA 0.325 61.445 61.300 -0.299 0.000 1.420 25 I CB 1.196 38.949 38.000 -0.411 0.000 1.387 25 I HN 0.871 nan 8.210 nan 0.000 0.553 26 A N 5.355 128.048 122.820 -0.211 0.000 1.948 26 A HA -0.204 4.120 4.320 0.008 0.000 0.220 26 A C 1.556 179.157 177.584 0.028 0.000 1.177 26 A CA 1.720 53.774 52.037 0.028 0.000 0.636 26 A CB -0.332 18.810 19.000 0.237 0.000 0.815 26 A HN 0.775 nan 8.150 nan 0.000 0.449 27 D N -0.468 119.921 120.400 -0.018 0.000 2.340 27 D HA 0.272 4.917 4.640 0.008 0.000 0.220 27 D C 0.668 176.975 176.300 0.011 0.000 1.039 27 D CA 0.788 54.819 54.000 0.051 0.000 0.866 27 D CB -0.044 40.843 40.800 0.146 0.000 0.913 27 D HN 0.375 nan 8.370 nan 0.000 0.523 28 A N 0.926 123.724 122.820 -0.036 0.000 3.056 28 A HA 0.264 4.589 4.320 0.008 0.000 0.274 28 A C 1.442 179.046 177.584 0.033 0.000 1.661 28 A CA -0.250 51.790 52.037 0.005 0.000 1.363 28 A CB -0.348 18.645 19.000 -0.011 0.000 1.139 28 A HN 0.006 nan 8.150 nan 0.000 0.598 29 V N 1.093 121.035 119.914 0.047 0.000 2.535 29 V HA -0.068 4.057 4.120 0.008 0.000 0.246 29 V C 1.029 177.157 176.094 0.056 0.000 1.045 29 V CA 0.714 63.044 62.300 0.050 0.000 1.058 29 V CB -0.627 31.228 31.823 0.052 0.000 0.689 29 V HN 0.700 nan 8.190 nan 0.000 0.461 30 N N 1.433 120.171 118.700 0.063 0.000 2.518 30 N HA 0.204 4.949 4.740 0.008 0.000 0.266 30 N C 0.420 175.974 175.510 0.074 0.000 1.196 30 N CA 0.618 53.706 53.050 0.063 0.000 0.947 30 N CB 1.287 39.811 38.487 0.063 0.000 1.098 30 N HN 0.345 nan 8.380 nan 0.000 0.450 31 G N 0.419 109.262 108.800 0.072 0.000 2.653 31 G HA2 -0.056 3.909 3.960 0.008 0.000 0.265 31 G HA3 -0.056 3.909 3.960 0.008 0.000 0.265 31 G C 0.795 175.766 174.900 0.118 0.000 1.237 31 G CA -0.203 44.957 45.100 0.100 0.000 0.946 31 G HN 0.638 nan 8.290 nan 0.000 0.522 32 Y N 0.300 120.626 120.300 0.042 0.000 2.151 32 Y HA -0.259 4.294 4.550 0.005 0.000 0.284 32 Y C 2.923 178.843 175.900 0.034 0.000 1.166 32 Y CA 2.727 60.851 58.100 0.041 0.000 1.163 32 Y CB -0.091 38.386 38.460 0.027 0.000 0.974 32 Y HN 0.771 nan 8.280 nan 0.000 0.511 33 E N -0.609 119.576 120.200 -0.025 0.000 2.209 33 E HA -0.226 4.129 4.350 0.008 0.000 0.196 33 E C 1.232 177.748 176.600 -0.140 0.000 0.993 33 E CA 1.799 58.145 56.400 -0.089 0.000 0.819 33 E CB -0.364 29.348 29.700 0.020 0.000 0.745 33 E HN 0.639 nan 8.360 nan 0.000 0.477 34 E N 0.275 120.417 120.200 -0.097 0.000 2.583 34 E HA 0.279 4.634 4.350 0.008 0.000 0.213 34 E C -0.351 176.214 176.600 -0.058 0.000 0.989 34 E CA -0.109 56.255 56.400 -0.059 0.000 0.991 34 E CB 1.232 30.926 29.700 -0.009 0.000 1.040 34 E HN 0.261 nan 8.360 nan 0.000 0.481 35 A N 1.364 124.117 122.820 -0.111 0.000 2.309 35 A HA 0.239 4.564 4.320 0.008 0.000 0.298 35 A C 0.818 178.354 177.584 -0.081 0.000 1.165 35 A CA -0.376 51.636 52.037 -0.042 0.000 0.821 35 A CB 0.684 19.682 19.000 -0.003 0.000 1.102 35 A HN 0.011 nan 8.150 nan 0.000 0.500 36 K N 0.779 121.171 120.400 -0.012 0.000 2.211 36 K HA 0.054 4.379 4.320 0.008 0.000 0.201 36 K C -0.810 175.609 176.600 -0.301 0.000 1.052 36 K CA 1.070 57.254 56.287 -0.172 0.000 0.973 36 K CB 0.074 32.467 32.500 -0.179 0.000 0.766 36 K HN 0.721 nan 8.250 nan 0.000 0.466 37 Y N 0.593 120.942 120.300 0.081 0.000 2.328 37 Y HA 0.314 4.868 4.550 0.007 0.000 0.336 37 Y C -0.504 175.479 175.900 0.138 0.000 0.960 37 Y CA -1.139 57.038 58.100 0.128 0.000 1.134 37 Y CB 1.807 40.354 38.460 0.146 0.000 1.166 37 Y HN -0.351 nan 8.280 nan 0.000 0.464 38 V N 5.200 125.297 119.914 0.305 0.000 2.304 38 V HA 0.281 4.405 4.120 0.008 0.000 0.278 38 V C -0.370 175.935 176.094 0.351 0.000 1.018 38 V CA -0.856 61.645 62.300 0.336 0.000 0.814 38 V CB 1.023 33.095 31.823 0.414 0.000 1.021 38 V HN 0.548 nan 8.190 nan 0.000 0.440 39 V N 6.909 126.969 119.914 0.243 0.000 2.498 39 V HA 0.580 4.704 4.120 0.008 0.000 0.279 39 V C -0.133 176.071 176.094 0.183 0.000 1.048 39 V CA -0.084 62.277 62.300 0.102 0.000 0.967 39 V CB 0.748 32.597 31.823 0.042 0.000 0.988 39 V HN 0.781 nan 8.190 nan 0.000 0.473 40 F N 1.948 121.923 119.950 0.042 0.000 2.664 40 F HA 0.966 5.498 4.527 0.008 0.000 0.317 40 F C 0.058 175.865 175.800 0.012 0.000 1.108 40 F CA -1.136 56.879 58.000 0.024 0.000 0.957 40 F CB 1.727 40.737 39.000 0.017 0.000 1.365 40 F HN 0.599 nan 8.300 nan 0.000 0.475 41 G N 0.715 109.631 108.800 0.193 0.000 2.566 41 G HA2 0.684 4.648 3.960 0.008 0.000 0.311 41 G HA3 0.684 4.648 3.960 0.008 0.000 0.311 41 G C -2.000 172.980 174.900 0.134 0.000 1.322 41 G CA -0.879 44.267 45.100 0.077 0.000 0.969 41 G HN 0.708 nan 8.290 nan 0.000 0.490 42 I N 2.801 123.420 120.570 0.080 0.000 2.495 42 I HA 0.273 4.448 4.170 0.008 0.000 0.277 42 I C -2.139 174.021 176.117 0.071 0.000 1.045 42 I CA -1.953 59.404 61.300 0.094 0.000 1.135 42 I CB 2.974 41.042 38.000 0.115 0.000 1.241 42 I HN 0.210 nan 8.210 nan 0.000 0.469 43 P HA 0.051 nan 4.420 nan 0.000 0.238 43 P C -0.631 176.697 177.300 0.047 0.000 1.714 43 P CA 0.229 63.331 63.100 0.004 0.000 0.908 43 P CB -0.558 31.136 31.700 -0.009 0.000 1.893 44 F N 1.186 121.087 119.950 -0.082 0.000 2.443 44 F HA 0.436 4.967 4.527 0.008 0.000 0.335 44 F C 0.833 176.580 175.800 -0.089 0.000 1.104 44 F CA -0.347 57.609 58.000 -0.074 0.000 1.013 44 F CB 1.670 40.645 39.000 -0.043 0.000 1.136 44 F HN -0.146 nan 8.300 nan 0.000 0.470 45 D N 2.125 121.920 120.400 -1.008 0.000 2.266 45 D HA -0.012 4.632 4.640 0.008 0.000 0.304 45 D C 0.731 176.500 176.300 -0.884 0.000 1.080 45 D CA 0.300 53.883 54.000 -0.696 0.000 0.850 45 D CB 0.069 40.590 40.800 -0.464 0.000 1.515 45 D HN 0.522 nan 8.370 nan 0.000 0.531 46 N N 0.462 118.280 118.700 -1.470 0.000 2.617 46 N HA -0.052 4.693 4.740 0.008 0.000 0.198 46 N C 0.859 176.151 175.510 -0.365 0.000 1.317 46 N CA 1.094 53.696 53.050 -0.747 0.000 0.892 46 N CB -0.107 38.110 38.487 -0.451 0.000 1.041 46 N HN 0.229 nan 8.380 nan 0.000 0.450 47 T N -5.145 109.187 114.554 -0.371 0.000 3.058 47 T HA 0.266 4.620 4.350 0.008 0.000 0.278 47 T C 0.075 174.565 174.700 -0.350 0.000 0.974 47 T CA -0.521 61.455 62.100 -0.208 0.000 0.893 47 T CB -0.183 68.665 68.868 -0.035 0.000 1.138 47 T HN -0.115 nan 8.240 nan 0.000 0.529 48 S N 1.519 116.970 115.700 -0.415 0.000 2.474 48 S HA 0.453 4.927 4.470 0.008 0.000 0.276 48 S C 0.951 175.509 174.600 -0.070 0.000 1.227 48 S CA -0.611 57.402 58.200 -0.312 0.000 1.050 48 S CB 1.574 64.650 63.200 -0.206 0.000 0.939 48 S HN 0.336 nan 8.310 nan 0.000 0.490 49 S N 1.672 117.419 115.700 0.078 0.000 2.475 49 S HA 0.087 4.562 4.470 0.008 0.000 0.224 49 S C 1.202 175.877 174.600 0.124 0.000 1.042 49 S CA 0.038 58.296 58.200 0.097 0.000 0.935 49 S CB -0.185 63.106 63.200 0.151 0.000 0.801 49 S HN 0.760 nan 8.310 nan 0.000 0.509 50 Y N 2.204 122.529 120.300 0.042 0.000 2.174 50 Y HA 0.325 4.879 4.550 0.008 0.000 0.273 50 Y C 0.804 176.691 175.900 -0.022 0.000 1.087 50 Y CA 1.063 59.171 58.100 0.013 0.000 1.078 50 Y CB 0.004 38.469 38.460 0.007 0.000 1.010 50 Y HN 0.033 nan 8.280 nan 0.000 0.478 51 R N 0.773 121.208 120.500 -0.109 0.000 2.474 51 R HA 0.446 4.790 4.340 0.008 0.000 0.295 51 R C -0.822 175.443 176.300 -0.058 0.000 0.980 51 R CA -0.812 55.141 56.100 -0.244 0.000 0.934 51 R CB 1.866 31.821 30.300 -0.575 0.000 1.101 51 R HN 0.197 nan 8.270 nan 0.000 0.469 52 R N -0.210 120.314 120.500 0.041 0.000 2.873 52 R HA 0.546 4.891 4.340 0.008 0.000 0.264 52 R C 0.171 176.546 176.300 0.125 0.000 1.026 52 R CA 0.311 56.434 56.100 0.037 0.000 1.002 52 R CB 1.633 31.936 30.300 0.006 0.000 1.174 52 R HN 0.731 nan 8.270 nan 0.000 0.488 53 G N -0.162 108.657 108.800 0.030 0.000 2.367 53 G HA2 -0.210 3.754 3.960 0.008 0.000 0.181 53 G HA3 -0.210 3.754 3.960 0.008 0.000 0.181 53 G C 0.755 175.624 174.900 -0.051 0.000 1.000 53 G CA 0.179 45.337 45.100 0.096 0.000 0.693 53 G HN 0.531 nan 8.290 nan 0.000 0.480 54 S N 0.532 116.153 115.700 -0.132 0.000 2.423 54 S HA -0.151 4.324 4.470 0.008 0.000 0.238 54 S C 2.157 176.596 174.600 -0.267 0.000 1.028 54 S CA 1.893 59.957 58.200 -0.227 0.000 1.000 54 S CB -0.229 62.867 63.200 -0.174 0.000 0.797 54 S HN 0.610 nan 8.310 nan 0.000 0.487 55 K N -0.070 120.113 120.400 -0.362 0.000 2.107 55 K HA -0.181 4.144 4.320 0.008 0.000 0.211 55 K C 0.977 177.324 176.600 -0.423 0.000 1.049 55 K CA 1.718 57.718 56.287 -0.479 0.000 0.927 55 K CB -0.255 31.753 32.500 -0.821 0.000 0.714 55 K HN 0.474 nan 8.250 nan 0.000 0.452 56 Y N -0.706 119.543 120.300 -0.085 0.000 2.470 56 Y HA 0.218 4.772 4.550 0.007 0.000 0.284 56 Y C 1.582 177.422 175.900 -0.100 0.000 1.188 56 Y CA -0.098 57.964 58.100 -0.064 0.000 1.269 56 Y CB -0.286 38.153 38.460 -0.036 0.000 1.094 56 Y HN 0.055 nan 8.280 nan 0.000 0.518 57 A N 0.890 123.640 122.820 -0.117 0.000 1.873 57 A HA -0.048 4.276 4.320 0.008 0.000 0.215 57 A C -0.131 177.421 177.584 -0.053 0.000 1.186 57 A CA 1.095 52.967 52.037 -0.275 0.000 0.616 57 A CB -1.470 17.123 19.000 -0.677 0.000 0.823 57 A HN 0.233 nan 8.150 nan 0.000 0.442 58 P HA -0.173 nan 4.420 nan 0.000 0.215 58 P C 0.901 178.241 177.300 0.066 0.000 1.157 58 P CA 1.728 64.842 63.100 0.023 0.000 0.868 58 P CB -0.102 31.604 31.700 0.011 0.000 0.788 59 D N -0.642 119.805 120.400 0.079 0.000 2.149 59 D HA -0.152 4.493 4.640 0.008 0.000 0.198 59 D C 1.920 178.284 176.300 0.106 0.000 0.990 59 D CA 1.818 55.875 54.000 0.094 0.000 0.839 59 D CB -0.391 40.477 40.800 0.113 0.000 0.948 59 D HN 0.103 nan 8.370 nan 0.000 0.460 60 S N -0.734 115.042 115.700 0.127 0.000 2.436 60 S HA -0.043 4.432 4.470 0.008 0.000 0.228 60 S C 2.180 176.889 174.600 0.180 0.000 1.014 60 S CA 0.346 58.636 58.200 0.150 0.000 0.950 60 S CB -0.556 62.753 63.200 0.183 0.000 0.784 60 S HN 0.374 nan 8.310 nan 0.000 0.504 61 I N 1.552 122.241 120.570 0.198 0.000 2.353 61 I HA -0.090 4.085 4.170 0.008 0.000 0.248 61 I C 2.956 179.181 176.117 0.181 0.000 1.119 61 I CA 0.920 62.344 61.300 0.207 0.000 1.417 61 I CB -0.264 37.861 38.000 0.207 0.000 1.078 61 I HN 0.241 nan 8.210 nan 0.000 0.421 62 R N 0.716 121.293 120.500 0.129 0.000 2.105 62 R HA -0.127 4.217 4.340 0.008 0.000 0.239 62 R C 2.379 178.763 176.300 0.140 0.000 1.135 62 R CA 1.453 57.616 56.100 0.105 0.000 0.967 62 R CB -0.683 29.656 30.300 0.065 0.000 0.861 62 R HN 0.461 nan 8.270 nan 0.000 0.442 63 G N 0.864 109.742 108.800 0.130 0.000 2.434 63 G HA2 -0.245 3.720 3.960 0.008 0.000 0.214 63 G HA3 -0.245 3.720 3.960 0.008 0.000 0.214 63 G C 1.594 176.570 174.900 0.127 0.000 1.202 63 G CA 0.726 45.895 45.100 0.115 0.000 0.788 63 G HN 0.386 nan 8.290 nan 0.000 0.539 64 A N -0.007 122.893 122.820 0.132 0.000 1.927 64 A HA -0.209 4.115 4.320 0.008 0.000 0.220 64 A C 2.223 179.877 177.584 0.116 0.000 1.185 64 A CA 2.030 54.134 52.037 0.112 0.000 0.639 64 A CB -0.874 18.191 19.000 0.108 0.000 0.820 64 A HN 0.523 nan 8.150 nan 0.000 0.451 65 Y N 0.786 121.118 120.300 0.054 0.000 2.207 65 Y HA -0.237 4.318 4.550 0.009 0.000 0.287 65 Y C 2.559 178.487 175.900 0.046 0.000 1.156 65 Y CA 2.089 60.220 58.100 0.051 0.000 1.182 65 Y CB -0.222 38.272 38.460 0.055 0.000 0.979 65 Y HN 0.271 nan 8.280 nan 0.000 0.521 66 V N -0.522 119.519 119.914 0.212 0.000 2.324 66 V HA -0.353 3.772 4.120 0.008 0.000 0.250 66 V C 2.040 178.157 176.094 0.037 0.000 1.060 66 V CA 2.487 64.868 62.300 0.135 0.000 1.042 66 V CB -1.330 30.559 31.823 0.111 0.000 0.650 66 V HN 0.520 nan 8.190 nan 0.000 0.450 67 N N 0.152 118.859 118.700 0.012 0.000 2.430 67 N HA -0.072 4.673 4.740 0.008 0.000 0.186 67 N C 0.452 175.923 175.510 -0.066 0.000 1.032 67 N CA 0.918 53.957 53.050 -0.018 0.000 0.893 67 N CB -0.622 37.859 38.487 -0.011 0.000 0.957 67 N HN 0.714 nan 8.380 nan 0.000 0.442 68 L N 0.784 121.915 121.223 -0.152 0.000 2.399 68 L HA 0.222 4.566 4.340 0.008 0.000 0.266 68 L C 0.516 177.292 176.870 -0.157 0.000 1.114 68 L CA -0.753 53.951 54.840 -0.226 0.000 0.804 68 L CB 0.849 42.608 42.059 -0.500 0.000 1.146 68 L HN 0.146 nan 8.230 nan 0.000 0.451 69 E N 0.849 120.994 120.200 -0.091 0.000 2.354 69 E HA 0.083 4.438 4.350 0.008 0.000 0.269 69 E C 0.489 177.104 176.600 0.025 0.000 1.036 69 E CA -0.039 56.360 56.400 -0.002 0.000 0.876 69 E CB 1.395 31.126 29.700 0.052 0.000 1.009 69 E HN 0.472 nan 8.360 nan 0.000 0.416 70 S N 1.560 117.318 115.700 0.097 0.000 2.603 70 S HA -0.086 4.389 4.470 0.008 0.000 0.229 70 S C 0.183 174.900 174.600 0.195 0.000 0.972 70 S CA 0.429 58.718 58.200 0.148 0.000 0.935 70 S CB -0.224 63.068 63.200 0.152 0.000 0.769 70 S HN 0.441 nan 8.310 nan 0.000 0.536 71 Y N 1.704 122.034 120.300 0.049 0.000 2.409 71 Y HA 0.524 5.079 4.550 0.007 0.000 0.343 71 Y C -0.605 175.341 175.900 0.076 0.000 0.973 71 Y CA -1.277 56.861 58.100 0.064 0.000 1.064 71 Y CB 1.143 39.640 38.460 0.062 0.000 1.207 71 Y HN -0.116 nan 8.280 nan 0.000 0.452 72 E N 4.703 124.553 120.200 -0.583 0.000 2.146 72 E HA 0.112 4.467 4.350 0.008 0.000 0.282 72 E C -0.663 175.567 176.600 -0.615 0.000 0.989 72 E CA -0.220 55.942 56.400 -0.396 0.000 0.799 72 E CB 0.586 30.204 29.700 -0.136 0.000 1.088 72 E HN 0.764 nan 8.360 nan 0.000 0.397 73 Y N 3.433 123.521 120.300 -0.353 0.000 2.269 73 Y HA -0.046 4.509 4.550 0.007 0.000 0.294 73 Y C 1.782 177.561 175.900 -0.201 0.000 1.120 73 Y CA 1.325 59.327 58.100 -0.164 0.000 1.159 73 Y CB 0.330 38.788 38.460 -0.004 0.000 1.024 73 Y HN 0.555 nan 8.280 nan 0.000 0.532 74 S N -0.411 115.028 115.700 -0.434 0.000 2.419 74 S HA -0.154 4.320 4.470 0.008 0.000 0.233 74 S C 0.795 174.960 174.600 -0.724 0.000 1.016 74 S CA 1.456 59.246 58.200 -0.684 0.000 0.974 74 S CB -0.341 62.363 63.200 -0.826 0.000 0.786 74 S HN 0.605 nan 8.310 nan 0.000 0.492 75 Y N -0.153 120.005 120.300 -0.236 0.000 2.445 75 Y HA 0.379 4.934 4.550 0.008 0.000 0.247 75 Y C 1.583 177.371 175.900 -0.187 0.000 1.129 75 Y CA -0.390 57.595 58.100 -0.192 0.000 1.251 75 Y CB -0.176 38.183 38.460 -0.168 0.000 1.176 75 Y HN 0.197 nan 8.280 nan 0.000 0.522 76 G N 1.620 110.321 108.800 -0.165 0.000 2.295 76 G HA2 -0.243 3.722 3.960 0.008 0.000 0.287 76 G HA3 -0.243 3.722 3.960 0.008 0.000 0.287 76 G C -0.335 174.541 174.900 -0.040 0.000 1.055 76 G CA 0.159 45.219 45.100 -0.068 0.000 0.922 76 G HN 0.165 nan 8.290 nan 0.000 0.503 77 I N -0.235 120.178 120.570 -0.262 0.000 2.569 77 I HA 0.399 4.574 4.170 0.008 0.000 0.296 77 I C -0.452 175.626 176.117 -0.064 0.000 1.028 77 I CA -1.136 60.124 61.300 -0.068 0.000 1.082 77 I CB 1.991 39.967 38.000 -0.041 0.000 1.264 77 I HN 0.161 nan 8.210 nan 0.000 0.429 78 D N 5.025 125.534 120.400 0.183 0.000 2.373 78 D HA 0.356 5.001 4.640 0.008 0.000 0.227 78 D C 0.972 177.350 176.300 0.130 0.000 1.091 78 D CA -0.346 53.804 54.000 0.251 0.000 0.840 78 D CB 0.912 41.885 40.800 0.288 0.000 1.060 78 D HN 0.386 nan 8.370 nan 0.000 0.502 79 L N 3.231 124.517 121.223 0.105 0.000 2.265 79 L HA -0.095 4.250 4.340 0.008 0.000 0.215 79 L C 2.206 179.133 176.870 0.095 0.000 1.117 79 L CA 0.515 55.404 54.840 0.080 0.000 0.782 79 L CB -0.332 41.792 42.059 0.109 0.000 0.914 79 L HN 0.532 nan 8.230 nan 0.000 0.441 80 L N 0.020 121.312 121.223 0.115 0.000 2.265 80 L HA -0.155 4.190 4.340 0.008 0.000 0.215 80 L C 2.076 178.999 176.870 0.089 0.000 1.117 80 L CA 0.911 55.812 54.840 0.101 0.000 0.782 80 L CB -0.307 41.813 42.059 0.101 0.000 0.914 80 L HN 0.299 nan 8.230 nan 0.000 0.441 81 A N -2.397 120.478 122.820 0.093 0.000 2.574 81 A HA 0.220 4.544 4.320 0.008 0.000 0.283 81 A C 1.677 179.318 177.584 0.096 0.000 1.270 81 A CA -0.062 52.028 52.037 0.088 0.000 0.945 81 A CB 0.181 19.233 19.000 0.087 0.000 1.127 81 A HN 0.176 nan 8.150 nan 0.000 0.522 82 S N -0.344 115.413 115.700 0.095 0.000 2.517 82 S HA 0.444 4.919 4.470 0.008 0.000 0.214 82 S C 1.137 175.859 174.600 0.204 0.000 0.991 82 S CA 0.606 58.874 58.200 0.114 0.000 0.906 82 S CB 0.091 63.292 63.200 0.003 0.000 0.789 82 S HN 1.681 nan 8.310 nan 0.000 0.513 86 D N 1.285 121.750 120.400 0.108 0.000 2.473 86 D HA 0.540 5.185 4.640 0.008 0.000 0.253 86 D C 0.683 177.048 176.300 0.109 0.000 1.233 86 D CA -0.432 53.628 54.000 0.100 0.000 0.908 86 D CB 0.988 41.813 40.800 0.041 0.000 1.170 86 D HN 0.364 nan 8.370 nan 0.000 0.558 87 L N 2.536 123.843 121.223 0.140 0.000 2.240 87 L HA 0.289 4.634 4.340 0.008 0.000 0.211 87 L C 1.690 178.611 176.870 0.085 0.000 1.106 87 L CA 0.671 55.572 54.840 0.102 0.000 0.793 87 L CB -0.646 41.461 42.059 0.081 0.000 0.927 87 L HN 0.668 nan 8.230 nan 0.000 0.446 88 G N -0.317 108.545 108.800 0.105 0.000 2.545 88 G HA2 -0.167 3.797 3.960 0.008 0.000 0.211 88 G HA3 -0.167 3.797 3.960 0.008 0.000 0.211 88 G C -1.281 173.679 174.900 0.101 0.000 1.167 88 G CA -0.224 44.927 45.100 0.085 0.000 1.151 88 G HN 0.154 nan 8.290 nan 0.000 0.581 92 E N 1.188 121.437 120.200 0.082 0.000 2.384 92 E HA 0.284 4.638 4.350 0.008 0.000 0.266 92 E C -0.629 176.045 176.600 0.125 0.000 1.012 92 E CA 0.300 56.754 56.400 0.091 0.000 0.901 92 E CB 1.469 31.198 29.700 0.047 0.000 0.967 92 E HN 0.188 nan 8.360 nan 0.000 0.435 93 S N 1.680 117.495 115.700 0.193 0.000 2.588 93 S HA 0.191 4.665 4.470 0.008 0.000 0.275 93 S C -0.079 174.701 174.600 0.300 0.000 1.130 93 S CA -0.654 57.672 58.200 0.209 0.000 0.855 93 S CB 1.420 64.783 63.200 0.272 0.000 1.116 93 S HN 0.534 nan 8.310 nan 0.000 0.472 94 E N 0.594 120.933 120.200 0.231 0.000 2.474 94 E HA 0.116 4.471 4.350 0.008 0.000 0.195 94 E C -0.859 175.963 176.600 0.369 0.000 1.039 94 E CA 0.023 56.593 56.400 0.283 0.000 0.881 94 E CB 0.357 30.129 29.700 0.120 0.000 0.970 94 E HN 0.431 nan 8.360 nan 0.000 0.486 95 D N 0.782 121.316 120.400 0.223 0.000 2.443 95 D HA 0.055 4.700 4.640 0.008 0.000 0.221 95 D C 1.175 177.390 176.300 -0.142 0.000 1.097 95 D CA -0.326 53.725 54.000 0.085 0.000 0.865 95 D CB 1.419 42.257 40.800 0.064 0.000 1.034 95 D HN -0.215 nan 8.370 nan 0.000 0.511 96 V N 3.778 123.580 119.914 -0.186 0.000 2.380 96 V HA -0.271 3.854 4.120 0.008 0.000 0.251 96 V C 2.059 177.891 176.094 -0.436 0.000 1.063 96 V CA 1.732 63.740 62.300 -0.486 0.000 1.055 96 V CB -0.555 31.208 31.823 -0.101 0.000 0.657 96 V HN 0.552 nan 8.190 nan 0.000 0.455 97 E N -0.803 119.242 120.200 -0.259 0.000 2.072 97 E HA -0.200 4.155 4.350 0.008 0.000 0.190 97 E C 2.132 178.603 176.600 -0.214 0.000 0.982 97 E CA 1.422 57.646 56.400 -0.294 0.000 0.803 97 E CB -0.272 29.352 29.700 -0.127 0.000 0.755 97 E HN 0.750 nan 8.360 nan 0.000 0.453 98 Y N 1.369 121.531 120.300 -0.230 0.000 2.224 98 Y HA -0.214 4.341 4.550 0.007 0.000 0.289 98 Y C 2.007 177.769 175.900 -0.231 0.000 1.146 98 Y CA 0.983 58.969 58.100 -0.190 0.000 1.182 98 Y CB -0.214 38.164 38.460 -0.137 0.000 0.983 98 Y HN -0.193 nan 8.280 nan 0.000 0.524 99 V N 0.458 120.097 119.914 -0.457 0.000 2.307 99 V HA -0.299 3.826 4.120 0.008 0.000 0.245 99 V C 2.447 178.261 176.094 -0.467 0.000 1.045 99 V CA 2.088 64.054 62.300 -0.556 0.000 1.024 99 V CB -0.661 30.741 31.823 -0.702 0.000 0.651 99 V HN 0.424 nan 8.190 nan 0.000 0.449 100 I N 0.232 120.534 120.570 -0.446 0.000 2.163 100 I HA -0.267 3.908 4.170 0.008 0.000 0.243 100 I C 2.363 178.296 176.117 -0.306 0.000 1.085 100 I CA 1.737 62.816 61.300 -0.368 0.000 1.347 100 I CB -0.547 37.157 38.000 -0.493 0.000 1.044 100 I HN 0.326 nan 8.210 nan 0.000 0.408 101 D N 0.585 120.796 120.400 -0.315 0.000 2.106 101 D HA -0.171 4.473 4.640 0.008 0.000 0.191 101 D C 2.214 178.360 176.300 -0.256 0.000 0.997 101 D CA 2.020 55.874 54.000 -0.243 0.000 0.834 101 D CB -0.554 40.132 40.800 -0.190 0.000 0.956 101 D HN 0.313 nan 8.370 nan 0.000 0.448 102 T N 0.554 114.883 114.554 -0.375 0.000 2.746 102 T HA -0.098 4.257 4.350 0.008 0.000 0.267 102 T C 2.301 176.849 174.700 -0.254 0.000 1.039 102 T CA 0.842 62.731 62.100 -0.352 0.000 1.142 102 T CB -0.522 68.036 68.868 -0.517 0.000 0.866 102 T HN -0.031 nan 8.240 nan 0.000 0.444 103 V N 1.629 121.408 119.914 -0.225 0.000 2.252 103 V HA -0.264 3.861 4.120 0.008 0.000 0.249 103 V C 2.608 178.632 176.094 -0.115 0.000 1.056 103 V CA 2.266 64.489 62.300 -0.129 0.000 1.022 103 V CB -0.718 31.062 31.823 -0.072 0.000 0.641 103 V HN 0.590 nan 8.190 nan 0.000 0.445 104 E N 0.869 120.992 120.200 -0.128 0.000 2.068 104 E HA -0.314 4.041 4.350 0.008 0.000 0.207 104 E C 2.234 178.776 176.600 -0.097 0.000 1.032 104 E CA 2.491 58.829 56.400 -0.104 0.000 0.839 104 E CB -0.254 29.381 29.700 -0.108 0.000 0.758 104 E HN 0.752 nan 8.360 nan 0.000 0.457 105 S N -0.245 115.384 115.700 -0.118 0.000 2.402 105 S HA -0.099 4.376 4.470 0.008 0.000 0.229 105 S C 2.141 176.664 174.600 -0.128 0.000 1.021 105 S CA 1.046 59.181 58.200 -0.109 0.000 0.974 105 S CB -0.360 62.774 63.200 -0.109 0.000 0.800 105 S HN 0.182 nan 8.310 nan 0.000 0.484 106 V N 1.925 121.730 119.914 -0.182 0.000 2.261 106 V HA -0.147 3.978 4.120 0.008 0.000 0.246 106 V C 2.649 178.634 176.094 -0.182 0.000 1.047 106 V CA 1.724 63.867 62.300 -0.262 0.000 1.015 106 V CB -0.772 30.786 31.823 -0.442 0.000 0.642 106 V HN 0.441 nan 8.190 nan 0.000 0.446 107 V N -0.183 119.673 119.914 -0.095 0.000 2.295 107 V HA -0.266 3.859 4.120 0.008 0.000 0.246 107 V C 2.557 178.665 176.094 0.023 0.000 1.049 107 V CA 2.226 64.541 62.300 0.025 0.000 1.024 107 V CB -0.844 31.026 31.823 0.078 0.000 0.648 107 V HN 0.561 nan 8.190 nan 0.000 0.447 108 S N 0.427 116.120 115.700 -0.013 0.000 2.380 108 S HA -0.347 4.128 4.470 0.008 0.000 0.229 108 S C 2.220 176.825 174.600 0.007 0.000 1.050 108 S CA 2.023 60.219 58.200 -0.007 0.000 1.100 108 S CB -0.758 62.426 63.200 -0.027 0.000 0.984 108 S HN 0.704 nan 8.310 nan 0.000 0.434 109 A N 1.521 124.333 122.820 -0.013 0.000 1.865 109 A HA 0.038 4.362 4.320 0.008 0.000 0.217 109 A C 1.502 179.133 177.584 0.078 0.000 1.191 109 A CA 1.175 53.217 52.037 0.009 0.000 0.623 109 A CB -1.024 17.950 19.000 -0.044 0.000 0.826 109 A HN 0.309 nan 8.150 nan 0.000 0.444 113 D N 2.275 122.702 120.400 0.045 0.000 2.434 113 D HA 0.427 5.072 4.640 0.008 0.000 0.232 113 D C 1.308 177.598 176.300 -0.017 0.000 1.166 113 D CA 0.955 54.971 54.000 0.027 0.000 0.830 113 D CB -0.225 40.620 40.800 0.075 0.000 0.960 113 D HN 0.609 nan 8.370 nan 0.000 0.497 114 G N 0.751 109.544 108.800 -0.013 0.000 2.166 114 G HA2 -0.355 3.610 3.960 0.008 0.000 0.260 114 G HA3 -0.355 3.610 3.960 0.008 0.000 0.260 114 G C 0.352 175.216 174.900 -0.061 0.000 0.986 114 G CA 0.421 45.499 45.100 -0.037 0.000 0.683 114 G HN 0.384 nan 8.290 nan 0.000 0.527 115 K N -0.733 119.641 120.400 -0.042 0.000 2.211 115 K HA 0.778 5.102 4.320 0.008 0.000 0.237 115 K C 0.064 176.664 176.600 -0.001 0.000 1.002 115 K CA -1.018 55.232 56.287 -0.062 0.000 0.885 115 K CB 1.703 34.165 32.500 -0.063 0.000 1.136 115 K HN 0.112 nan 8.250 nan 0.000 0.448 116 I N 3.544 124.101 120.570 -0.023 0.000 2.354 116 I HA 0.226 4.401 4.170 0.008 0.000 0.286 116 I C -2.192 174.039 176.117 0.189 0.000 1.007 116 I CA -2.427 58.917 61.300 0.074 0.000 1.167 116 I CB 1.496 39.511 38.000 0.026 0.000 1.320 116 I HN 0.279 nan 8.210 nan 0.000 0.458 117 P HA 0.322 nan 4.420 nan 0.000 0.276 117 P C -0.549 176.865 177.300 0.189 0.000 1.235 117 P CA 0.199 63.517 63.100 0.362 0.000 0.772 117 P CB 1.513 33.489 31.700 0.459 0.000 0.871 121 G N 0.520 109.265 108.800 -0.092 0.000 3.175 121 G HA2 0.744 4.709 3.960 0.008 0.000 0.255 121 G HA3 0.744 4.709 3.960 0.008 0.000 0.255 121 G C 0.208 175.059 174.900 -0.081 0.000 1.352 121 G CA 0.151 45.224 45.100 -0.045 0.000 1.037 121 G HN 0.669 nan 8.290 nan 0.000 0.556 122 G N -1.123 107.649 108.800 -0.046 0.000 2.548 122 G HA2 0.295 4.260 3.960 0.008 0.000 0.221 122 G HA3 0.295 4.260 3.960 0.008 0.000 0.221 122 G C 0.317 175.219 174.900 0.004 0.000 1.796 122 G CA -0.053 44.994 45.100 -0.088 0.000 0.889 122 G HN 0.551 nan 8.290 nan 0.000 0.599 123 E N -0.607 119.643 120.200 0.084 0.000 2.371 123 E HA 0.171 4.526 4.350 0.008 0.000 0.257 123 E C 0.966 177.733 176.600 0.277 0.000 1.134 123 E CA -0.238 56.280 56.400 0.198 0.000 0.919 123 E CB 1.111 30.943 29.700 0.219 0.000 1.025 123 E HN 0.509 nan 8.360 nan 0.000 0.438 124 H N 0.588 119.791 119.070 0.222 0.000 2.423 124 H HA -0.110 4.450 4.556 0.007 0.000 0.297 124 H C 2.030 177.460 175.328 0.170 0.000 1.075 124 H CA 1.187 57.336 56.048 0.168 0.000 1.342 124 H CB 0.372 30.216 29.762 0.137 0.000 1.395 124 H HN 0.476 nan 8.280 nan 0.000 0.530 125 S N 0.965 116.860 115.700 0.324 0.000 2.500 125 S HA -0.141 4.334 4.470 0.008 0.000 0.239 125 S C 2.083 176.754 174.600 0.118 0.000 0.989 125 S CA 0.950 59.272 58.200 0.204 0.000 0.951 125 S CB -0.886 62.474 63.200 0.267 0.000 0.759 125 S HN 0.658 nan 8.310 nan 0.000 0.523 126 I N -0.337 120.312 120.570 0.132 0.000 2.614 126 I HA -0.067 4.107 4.170 0.008 0.000 0.258 126 I C 1.921 178.066 176.117 0.047 0.000 1.189 126 I CA 1.331 62.658 61.300 0.046 0.000 1.462 126 I CB -1.327 36.718 38.000 0.074 0.000 1.092 126 I HN 0.094 nan 8.210 nan 0.000 0.442 127 T N 1.470 116.087 114.554 0.105 0.000 2.849 127 T HA -0.087 4.268 4.350 0.008 0.000 0.270 127 T C 2.035 176.718 174.700 -0.029 0.000 1.066 127 T CA 1.537 63.681 62.100 0.072 0.000 1.130 127 T CB -0.361 68.616 68.868 0.182 0.000 0.864 127 T HN 0.293 nan 8.240 nan 0.000 0.481 128 V N 1.500 121.409 119.914 -0.009 0.000 2.287 128 V HA -0.155 3.969 4.120 0.008 0.000 0.248 128 V C 2.870 178.933 176.094 -0.052 0.000 1.053 128 V CA 2.056 64.352 62.300 -0.007 0.000 1.027 128 V CB -1.335 30.538 31.823 0.083 0.000 0.646 128 V HN 0.585 nan 8.190 nan 0.000 0.447 129 G N -0.669 108.081 108.800 -0.083 0.000 2.442 129 G HA2 -0.200 3.765 3.960 0.008 0.000 0.219 129 G HA3 -0.200 3.765 3.960 0.008 0.000 0.219 129 G C 1.735 176.573 174.900 -0.102 0.000 1.141 129 G CA 1.103 46.139 45.100 -0.106 0.000 0.763 129 G HN 0.621 nan 8.290 nan 0.000 0.554 130 A N 0.305 123.053 122.820 -0.120 0.000 1.855 130 A HA 0.095 4.419 4.320 0.008 0.000 0.215 130 A C 2.595 180.008 177.584 -0.286 0.000 1.191 130 A CA 1.744 53.659 52.037 -0.204 0.000 0.613 130 A CB -0.747 18.064 19.000 -0.315 0.000 0.829 130 A HN 0.270 nan 8.150 nan 0.000 0.442 131 V N 0.328 120.069 119.914 -0.289 0.000 2.317 131 V HA -0.357 3.768 4.120 0.008 0.000 0.251 131 V C 2.569 178.591 176.094 -0.121 0.000 1.065 131 V CA 2.433 64.606 62.300 -0.210 0.000 1.049 131 V CB -0.953 30.794 31.823 -0.128 0.000 0.651 131 V HN 0.528 nan 8.190 nan 0.000 0.450 132 R N -0.203 120.243 120.500 -0.090 0.000 2.159 132 R HA -0.132 4.213 4.340 0.008 0.000 0.237 132 R C 2.119 178.386 176.300 -0.055 0.000 1.131 132 R CA 1.411 57.477 56.100 -0.057 0.000 0.982 132 R CB -0.368 29.901 30.300 -0.052 0.000 0.868 132 R HN 0.583 nan 8.270 nan 0.000 0.453 133 A N 0.457 123.236 122.820 -0.068 0.000 2.195 133 A HA 0.158 4.482 4.320 0.008 0.000 0.210 133 A C 0.745 178.311 177.584 -0.030 0.000 1.165 133 A CA -0.201 51.810 52.037 -0.044 0.000 0.806 133 A CB 0.168 19.146 19.000 -0.037 0.000 0.847 133 A HN 0.082 nan 8.150 nan 0.000 0.482 134 L N 1.719 122.913 121.223 -0.048 0.000 2.513 134 L HA 0.145 4.490 4.340 0.008 0.000 0.272 134 L C -1.959 174.908 176.870 -0.006 0.000 1.187 134 L CA -1.396 53.431 54.840 -0.021 0.000 0.895 134 L CB -0.025 42.013 42.059 -0.036 0.000 1.147 134 L HN 0.148 nan 8.230 nan 0.000 0.483 135 P HA 0.100 nan 4.420 nan 0.000 0.275 135 P C 0.178 177.482 177.300 0.007 0.000 1.270 135 P CA -0.371 62.733 63.100 0.008 0.000 0.791 135 P CB 0.636 32.344 31.700 0.014 0.000 1.089 136 K N -0.247 120.157 120.400 0.006 0.000 2.305 136 K HA -0.026 4.299 4.320 0.008 0.000 0.199 136 K C 0.983 177.587 176.600 0.006 0.000 1.047 136 K CA 0.878 57.168 56.287 0.004 0.000 0.976 136 K CB -0.145 32.356 32.500 0.003 0.000 0.765 136 K HN 0.345 nan 8.250 nan 0.000 0.474 137 D N 0.747 121.152 120.400 0.008 0.000 2.277 137 D HA -0.041 4.604 4.640 0.008 0.000 0.208 137 D C 0.293 176.599 176.300 0.010 0.000 0.962 137 D CA 0.543 54.548 54.000 0.008 0.000 0.865 137 D CB 0.208 41.013 40.800 0.008 0.000 0.939 137 D HN -0.112 nan 8.370 nan 0.000 0.510 138 V N 1.945 121.870 119.914 0.019 0.000 2.530 138 V HA 0.111 4.236 4.120 0.008 0.000 0.282 138 V C 0.050 176.163 176.094 0.032 0.000 1.048 138 V CA -0.211 62.109 62.300 0.033 0.000 0.997 138 V CB 1.460 33.318 31.823 0.058 0.000 0.987 138 V HN -0.109 nan 8.190 nan 0.000 0.477 139 D N 2.727 123.148 120.400 0.036 0.000 2.269 139 D HA 0.569 5.214 4.640 0.008 0.000 0.244 139 D C -0.630 175.710 176.300 0.066 0.000 0.992 139 D CA -0.452 53.567 54.000 0.031 0.000 0.894 139 D CB 2.054 42.860 40.800 0.010 0.000 1.248 139 D HN 0.367 nan 8.370 nan 0.000 0.468 140 L N 1.665 122.922 121.223 0.057 0.000 2.289 140 L HA 0.527 4.871 4.340 0.008 0.000 0.285 140 L C -1.288 175.630 176.870 0.081 0.000 1.049 140 L CA -0.412 54.490 54.840 0.103 0.000 0.804 140 L CB 1.357 43.459 42.059 0.073 0.000 1.195 140 L HN 0.167 nan 8.230 nan 0.000 0.428 141 V N 6.790 126.780 119.914 0.126 0.000 2.443 141 V HA 0.479 4.603 4.120 0.008 0.000 0.293 141 V C -0.073 176.097 176.094 0.127 0.000 1.021 141 V CA -0.459 61.894 62.300 0.090 0.000 0.848 141 V CB 1.287 33.151 31.823 0.069 0.000 0.998 141 V HN 0.604 nan 8.190 nan 0.000 0.424 142 I N 4.479 125.113 120.570 0.107 0.000 2.493 142 I HA 0.565 4.740 4.170 0.008 0.000 0.298 142 I C -0.533 175.647 176.117 0.105 0.000 0.998 142 I CA -1.066 60.321 61.300 0.146 0.000 1.137 142 I CB 2.247 40.359 38.000 0.186 0.000 1.310 142 I HN 0.246 nan 8.210 nan 0.000 0.445 143 V N 4.539 124.510 119.914 0.096 0.000 2.398 143 V HA 0.516 4.640 4.120 0.008 0.000 0.286 143 V C -0.496 175.631 176.094 0.055 0.000 1.026 143 V CA -0.187 62.148 62.300 0.057 0.000 0.868 143 V CB 1.476 33.323 31.823 0.041 0.000 0.982 143 V HN 0.733 nan 8.190 nan 0.000 0.443 144 D N 2.909 123.341 120.400 0.053 0.000 2.706 144 D HA 0.430 5.074 4.640 0.008 0.000 0.227 144 D C 0.245 176.545 176.300 0.000 0.000 1.233 144 D CA 0.003 54.042 54.000 0.066 0.000 0.768 144 D CB 2.571 43.485 40.800 0.191 0.000 1.490 144 D HN 0.462 nan 8.370 nan 0.000 0.458 145 A N 2.204 124.970 122.820 -0.089 0.000 2.132 145 A HA 0.109 4.433 4.320 0.008 0.000 0.213 145 A C 0.549 177.900 177.584 -0.388 0.000 1.154 145 A CA 0.710 52.579 52.037 -0.280 0.000 0.753 145 A CB 0.007 18.758 19.000 -0.415 0.000 0.826 145 A HN 0.522 nan 8.150 nan 0.000 0.469 146 H N 0.209 119.285 119.070 0.010 0.000 2.569 146 H HA 0.385 4.945 4.556 0.008 0.000 0.357 146 H C -0.412 174.946 175.328 0.050 0.000 1.153 146 H CA -0.243 55.806 56.048 0.001 0.000 1.193 146 H CB 1.447 31.190 29.762 -0.032 0.000 1.602 146 H HN 0.258 nan 8.280 nan 0.000 0.523 147 S N 1.669 117.438 115.700 0.116 0.000 2.488 147 S HA 0.033 4.507 4.470 0.008 0.000 0.278 147 S C -0.023 174.697 174.600 0.200 0.000 1.259 147 S CA -0.838 57.424 58.200 0.104 0.000 1.061 147 S CB 0.330 63.335 63.200 -0.325 0.000 0.910 147 S HN 0.455 nan 8.310 nan 0.000 0.491 148 D N 2.675 123.225 120.400 0.250 0.000 2.631 148 D HA 0.197 4.842 4.640 0.008 0.000 0.227 148 D C -0.526 175.914 176.300 0.233 0.000 1.146 148 D CA -0.083 54.006 54.000 0.148 0.000 1.009 148 D CB -0.033 40.800 40.800 0.055 0.000 1.057 148 D HN 0.642 nan 8.370 nan 0.000 0.509 149 F N 0.577 120.573 119.950 0.076 0.000 2.706 149 F HA 0.189 4.720 4.527 0.008 0.000 0.313 149 F C 0.957 176.809 175.800 0.087 0.000 1.096 149 F CA -0.424 57.657 58.000 0.136 0.000 1.219 149 F CB 0.452 39.611 39.000 0.265 0.000 1.051 149 F HN -0.177 nan 8.300 nan 0.000 0.568 150 R N 0.446 120.958 120.500 0.020 0.000 2.566 150 R HA -0.087 4.258 4.340 0.008 0.000 0.273 150 R C 1.788 178.015 176.300 -0.122 0.000 0.981 150 R CA 0.713 56.787 56.100 -0.044 0.000 1.091 150 R CB 0.756 31.030 30.300 -0.043 0.000 0.924 150 R HN 0.179 nan 8.270 nan 0.000 0.411 151 S N 1.112 116.745 115.700 -0.112 0.000 2.382 151 S HA -0.094 4.381 4.470 0.008 0.000 0.228 151 S C 0.599 175.151 174.600 -0.080 0.000 1.027 151 S CA 1.464 59.589 58.200 -0.126 0.000 0.991 151 S CB 0.184 63.333 63.200 -0.085 0.000 0.823 151 S HN 0.582 nan 8.310 nan 0.000 0.469 152 S N -1.964 113.732 115.700 -0.007 0.000 2.567 152 S HA 0.629 5.104 4.470 0.008 0.000 0.270 152 S C -2.063 172.645 174.600 0.181 0.000 1.152 152 S CA -0.687 57.537 58.200 0.041 0.000 0.835 152 S CB 1.293 64.499 63.200 0.010 0.000 1.115 152 S HN 0.403 nan 8.310 nan 0.000 0.459 156 N N 0.457 119.171 118.700 0.024 0.000 2.371 156 N HA 0.326 5.070 4.740 0.008 0.000 0.291 156 N C 0.768 176.300 175.510 0.036 0.000 1.053 156 N CA -0.496 52.588 53.050 0.056 0.000 0.870 156 N CB 2.002 40.550 38.487 0.102 0.000 1.503 156 N HN 0.040 nan 8.380 nan 0.000 0.485 157 K N 1.824 122.193 120.400 -0.051 0.000 2.432 157 K HA 0.012 4.336 4.320 0.008 0.000 0.196 157 K C 0.163 176.581 176.600 -0.303 0.000 1.038 157 K CA 1.008 57.163 56.287 -0.219 0.000 0.986 157 K CB 0.305 32.575 32.500 -0.383 0.000 0.782 157 K HN 0.488 nan 8.250 nan 0.000 0.485 158 Y N 0.412 120.740 120.300 0.046 0.000 2.555 158 Y HA 0.140 4.695 4.550 0.008 0.000 0.259 158 Y C 0.170 176.137 175.900 0.111 0.000 1.179 158 Y CA -1.327 56.805 58.100 0.053 0.000 1.230 158 Y CB -0.392 38.081 38.460 0.022 0.000 1.146 158 Y HN 0.004 nan 8.280 nan 0.000 0.526 159 N N 1.229 120.076 118.700 0.245 0.000 2.293 159 N HA -0.156 4.588 4.740 0.008 0.000 0.253 159 N C 1.377 177.084 175.510 0.328 0.000 1.248 159 N CA 0.302 53.521 53.050 0.281 0.000 0.845 159 N CB 0.414 39.094 38.487 0.322 0.000 1.073 159 N HN 0.271 nan 8.380 nan 0.000 0.464 160 H N 2.196 121.370 119.070 0.174 0.000 2.567 160 H HA 0.076 4.636 4.556 0.008 0.000 0.276 160 H C 0.705 176.078 175.328 0.074 0.000 1.016 160 H CA 0.839 56.969 56.048 0.137 0.000 1.186 160 H CB -0.535 29.329 29.762 0.170 0.000 1.351 160 H HN 0.479 nan 8.280 nan 0.000 0.605 161 A N -0.112 122.810 122.820 0.170 0.000 2.379 161 A HA 0.275 4.599 4.320 0.008 0.000 0.236 161 A C 1.286 178.858 177.584 -0.021 0.000 1.272 161 A CA 0.161 52.153 52.037 -0.075 0.000 0.886 161 A CB -0.583 18.260 19.000 -0.262 0.000 0.962 161 A HN 0.526 nan 8.150 nan 0.000 0.504 162 C N -2.138 117.182 119.300 0.034 0.000 3.491 162 C HA 0.156 4.621 4.460 0.008 0.000 0.298 162 C C 2.250 177.236 174.990 -0.007 0.000 1.424 162 C CA 0.193 59.210 59.018 -0.002 0.000 1.772 162 C CB -0.749 26.980 27.740 -0.018 0.000 2.447 162 C HN 0.523 nan 8.230 nan 0.000 0.670 163 V N 2.366 122.273 119.914 -0.012 0.000 2.324 163 V HA -0.243 3.882 4.120 0.008 0.000 0.250 163 V C 2.164 178.247 176.094 -0.019 0.000 1.060 163 V CA 3.202 65.464 62.300 -0.064 0.000 1.042 163 V CB -0.817 30.836 31.823 -0.284 0.000 0.650 163 V HN 0.588 nan 8.190 nan 0.000 0.450 164 T N -0.082 114.512 114.554 0.067 0.000 2.833 164 T HA -0.161 4.193 4.350 0.008 0.000 0.269 164 T C 1.949 176.774 174.700 0.208 0.000 1.054 164 T CA 1.723 63.944 62.100 0.201 0.000 1.135 164 T CB -0.364 68.764 68.868 0.434 0.000 0.869 164 T HN 0.471 nan 8.240 nan 0.000 0.466 165 R N 1.374 121.909 120.500 0.058 0.000 2.061 165 R HA 0.069 4.413 4.340 0.008 0.000 0.230 165 R C 2.535 178.783 176.300 -0.086 0.000 1.140 165 R CA 1.206 57.206 56.100 -0.168 0.000 0.940 165 R CB -0.281 29.822 30.300 -0.327 0.000 0.839 165 R HN 0.087 nan 8.270 nan 0.000 0.429 166 R N 0.276 120.734 120.500 -0.070 0.000 2.117 166 R HA -0.092 4.253 4.340 0.008 0.000 0.243 166 R C 2.046 178.342 176.300 -0.006 0.000 1.143 166 R CA 1.581 57.654 56.100 -0.044 0.000 0.968 166 R CB -1.042 29.262 30.300 0.006 0.000 0.863 166 R HN 0.384 nan 8.270 nan 0.000 0.444 167 A N 0.991 123.816 122.820 0.009 0.000 1.897 167 A HA -0.094 4.231 4.320 0.008 0.000 0.215 167 A C 2.225 179.819 177.584 0.017 0.000 1.181 167 A CA 0.812 52.854 52.037 0.009 0.000 0.620 167 A CB -0.509 18.498 19.000 0.011 0.000 0.821 167 A HN 0.198 nan 8.150 nan 0.000 0.443 168 L N 0.591 121.843 121.223 0.047 0.000 1.971 168 L HA -0.252 4.093 4.340 0.008 0.000 0.215 168 L C 1.746 178.629 176.870 0.023 0.000 1.072 168 L CA 2.768 57.642 54.840 0.057 0.000 0.758 168 L CB -0.843 41.303 42.059 0.144 0.000 0.889 168 L HN 0.393 nan 8.230 nan 0.000 0.433 169 D N -0.532 119.869 120.400 0.001 0.000 2.191 169 D HA -0.261 4.383 4.640 0.008 0.000 0.195 169 D C 2.257 178.555 176.300 -0.004 0.000 1.003 169 D CA 1.944 55.938 54.000 -0.011 0.000 0.867 169 D CB -0.284 40.496 40.800 -0.034 0.000 0.926 169 D HN 0.414 nan 8.370 nan 0.000 0.450 170 L N -0.675 120.546 121.223 -0.002 0.000 2.270 170 L HA 0.047 4.392 4.340 0.008 0.000 0.210 170 L C 2.175 179.042 176.870 -0.005 0.000 1.104 170 L CA 0.398 55.236 54.840 -0.003 0.000 0.804 170 L CB 0.128 42.183 42.059 -0.006 0.000 0.937 170 L HN 0.028 nan 8.230 nan 0.000 0.450 171 L N -1.724 119.497 121.223 -0.003 0.000 2.577 171 L HA 0.378 4.722 4.340 0.008 0.000 0.225 171 L C 1.040 177.909 176.870 -0.002 0.000 1.053 171 L CA 0.378 55.215 54.840 -0.004 0.000 0.866 171 L CB 0.174 42.229 42.059 -0.008 0.000 1.132 171 L HN 0.327 nan 8.230 nan 0.000 0.486 172 G N 1.077 109.879 108.800 0.003 0.000 2.728 172 G HA2 -0.229 3.735 3.960 0.008 0.000 0.294 172 G HA3 -0.229 3.735 3.960 0.008 0.000 0.294 172 G C -0.559 174.341 174.900 -0.001 0.000 1.342 172 G CA -0.436 44.667 45.100 0.005 0.000 0.866 172 G HN 0.171 nan 8.290 nan 0.000 0.534 173 E N 0.164 120.362 120.200 -0.003 0.000 2.345 173 E HA 0.471 4.825 4.350 0.008 0.000 0.259 173 E C 1.224 177.808 176.600 -0.027 0.000 1.117 173 E CA 0.354 56.744 56.400 -0.018 0.000 0.913 173 E CB 0.395 30.088 29.700 -0.011 0.000 1.057 173 E HN 2.418 nan 8.360 nan 0.000 0.432 174 G N 2.520 111.294 108.800 -0.044 0.000 2.350 174 G HA2 -0.260 3.705 3.960 0.008 0.000 0.298 174 G HA3 -0.260 3.705 3.960 0.008 0.000 0.298 174 G C 0.494 175.373 174.900 -0.036 0.000 1.037 174 G CA 0.659 45.734 45.100 -0.041 0.000 1.074 174 G HN 0.508 nan 8.290 nan 0.000 0.511 175 R N -1.565 118.907 120.500 -0.047 0.000 2.729 175 R HA 0.225 4.570 4.340 0.008 0.000 0.215 175 R C 0.685 176.959 176.300 -0.043 0.000 0.970 175 R CA 0.416 56.496 56.100 -0.033 0.000 1.196 175 R CB 0.692 30.979 30.300 -0.021 0.000 1.670 175 R HN 0.473 nan 8.270 nan 0.000 0.575 176 I N 1.536 122.056 120.570 -0.083 0.000 2.465 176 I HA 0.335 4.510 4.170 0.008 0.000 0.291 176 I C -0.581 175.426 176.117 -0.183 0.000 1.014 176 I CA -0.484 60.751 61.300 -0.107 0.000 1.093 176 I CB 2.391 40.323 38.000 -0.113 0.000 1.267 176 I HN -0.218 nan 8.210 nan 0.000 0.431 177 T N 3.185 117.656 114.554 -0.139 0.000 2.848 177 T HA 0.430 4.784 4.350 0.008 0.000 0.285 177 T C -0.670 173.956 174.700 -0.125 0.000 0.995 177 T CA -0.704 61.297 62.100 -0.165 0.000 0.970 177 T CB 1.767 70.590 68.868 -0.074 0.000 0.976 177 T HN 0.512 nan 8.240 nan 0.000 0.441 178 S N 2.526 118.126 115.700 -0.168 0.000 2.532 178 S HA 0.767 5.242 4.470 0.008 0.000 0.299 178 S C -0.986 173.622 174.600 0.013 0.000 1.105 178 S CA -0.746 57.444 58.200 -0.016 0.000 1.018 178 S CB 0.327 63.582 63.200 0.092 0.000 1.021 178 S HN 0.592 nan 8.310 nan 0.000 0.483 179 I N 3.346 123.922 120.570 0.010 0.000 2.465 179 I HA 0.637 4.812 4.170 0.008 0.000 0.291 179 I C 1.043 177.139 176.117 -0.035 0.000 1.014 179 I CA -0.572 60.703 61.300 -0.043 0.000 1.093 179 I CB 1.855 39.822 38.000 -0.055 0.000 1.267 179 I HN 0.954 nan 8.210 nan 0.000 0.431 180 G N 4.854 113.606 108.800 -0.079 0.000 2.192 180 G HA2 -0.181 3.784 3.960 0.008 0.000 0.193 180 G HA3 -0.181 3.784 3.960 0.008 0.000 0.193 180 G C -0.045 174.779 174.900 -0.128 0.000 0.999 180 G CA -0.233 44.804 45.100 -0.105 0.000 0.659 180 G HN 0.725 nan 8.290 nan 0.000 0.503 181 I N -0.259 120.266 120.570 -0.074 0.000 2.556 181 I HA 0.712 4.886 4.170 0.008 0.000 0.284 181 I C 0.937 176.996 176.117 -0.096 0.000 1.114 181 I CA 0.145 61.413 61.300 -0.054 0.000 1.418 181 I CB 0.779 38.807 38.000 0.047 0.000 1.394 181 I HN 0.299 nan 8.210 nan 0.000 0.552 182 R N 3.209 123.642 120.500 -0.112 0.000 2.468 182 R HA 0.280 4.625 4.340 0.008 0.000 0.352 182 R C -0.239 176.055 176.300 -0.010 0.000 0.858 182 R CA -0.251 55.826 56.100 -0.038 0.000 1.108 182 R CB -0.327 29.882 30.300 -0.153 0.000 1.741 182 R HN 0.594 nan 8.270 nan 0.000 0.504 183 S N 0.947 116.604 115.700 -0.072 0.000 2.707 183 S HA 0.640 5.115 4.470 0.008 0.000 0.303 183 S C -1.123 173.495 174.600 0.031 0.000 1.132 183 S CA -0.415 57.780 58.200 -0.009 0.000 1.046 183 S CB 1.765 64.974 63.200 0.015 0.000 1.004 183 S HN 0.115 nan 8.310 nan 0.000 0.483 184 V N 3.358 123.269 119.914 -0.005 0.000 2.808 184 V HA 0.535 4.659 4.120 0.008 0.000 0.308 184 V C 0.251 176.311 176.094 -0.057 0.000 1.099 184 V CA -0.874 61.404 62.300 -0.037 0.000 0.920 184 V CB 2.020 33.787 31.823 -0.093 0.000 1.014 184 V HN 0.803 nan 8.190 nan 0.000 0.425 185 S N 1.796 117.471 115.700 -0.042 0.000 2.592 185 S HA 0.307 4.781 4.470 0.008 0.000 0.271 185 S C 1.127 175.703 174.600 -0.040 0.000 1.326 185 S CA -0.097 58.080 58.200 -0.038 0.000 1.024 185 S CB 1.054 64.236 63.200 -0.029 0.000 0.921 185 S HN 0.842 nan 8.310 nan 0.000 0.527 186 R N 2.234 122.720 120.500 -0.023 0.000 2.062 186 R HA -0.089 4.256 4.340 0.008 0.000 0.231 186 R C 1.563 177.873 176.300 0.017 0.000 1.136 186 R CA 2.187 58.288 56.100 0.002 0.000 0.948 186 R CB -0.547 29.757 30.300 0.006 0.000 0.845 186 R HN 0.672 nan 8.270 nan 0.000 0.430 187 E N 0.633 120.842 120.200 0.015 0.000 2.197 187 E HA -0.254 4.101 4.350 0.008 0.000 0.205 187 E C 1.837 178.456 176.600 0.031 0.000 1.029 187 E CA 2.211 58.624 56.400 0.023 0.000 0.828 187 E CB -0.101 29.617 29.700 0.030 0.000 0.737 187 E HN 0.572 nan 8.360 nan 0.000 0.464 188 E N -0.986 119.230 120.200 0.027 0.000 2.046 188 E HA -0.103 4.251 4.350 0.008 0.000 0.190 188 E C 1.784 178.244 176.600 -0.234 0.000 0.982 188 E CA 0.641 57.091 56.400 0.083 0.000 0.800 188 E CB -0.192 29.584 29.700 0.126 0.000 0.756 188 E HN 0.217 nan 8.360 nan 0.000 0.449 189 F N 2.118 121.704 119.950 -0.607 0.000 2.171 189 F HA -0.134 4.397 4.527 0.008 0.000 0.300 189 F C 1.799 177.313 175.800 -0.477 0.000 1.090 189 F CA 1.444 58.883 58.000 -0.934 0.000 1.293 189 F CB 0.134 38.784 39.000 -0.584 0.000 1.013 189 F HN -0.069 nan 8.300 nan 0.000 0.486 190 E N -0.425 119.627 120.200 -0.247 0.000 2.358 190 E HA -0.121 4.234 4.350 0.008 0.000 0.195 190 E C 0.436 176.967 176.600 -0.115 0.000 1.010 190 E CA 0.103 56.389 56.400 -0.191 0.000 0.856 190 E CB -0.221 29.451 29.700 -0.048 0.000 0.795 190 E HN 0.256 nan 8.360 nan 0.000 0.504 191 D N 0.773 121.149 120.400 -0.039 0.000 2.493 191 D HA -0.041 4.603 4.640 0.008 0.000 0.240 191 D C -1.649 174.714 176.300 0.104 0.000 1.142 191 D CA -1.484 52.571 54.000 0.093 0.000 0.872 191 D CB 1.258 42.224 40.800 0.276 0.000 1.173 191 D HN -0.122 nan 8.370 nan 0.000 0.467 192 P HA -0.094 nan 4.420 nan 0.000 0.215 192 P C 0.611 177.999 177.300 0.147 0.000 1.157 192 P CA 0.812 63.960 63.100 0.079 0.000 0.863 192 P CB 0.268 32.001 31.700 0.056 0.000 0.787 193 D N -1.805 118.728 120.400 0.222 0.000 2.384 193 D HA -0.117 4.528 4.640 0.008 0.000 0.222 193 D C 1.453 177.964 176.300 0.352 0.000 0.976 193 D CA 0.423 54.593 54.000 0.282 0.000 0.915 193 D CB -0.836 40.151 40.800 0.311 0.000 0.896 193 D HN 0.121 nan 8.370 nan 0.000 0.523 194 F N 1.318 121.348 119.950 0.134 0.000 2.202 194 F HA -0.125 4.406 4.527 0.008 0.000 0.301 194 F C 2.089 177.818 175.800 -0.118 0.000 1.082 194 F CA 1.183 59.051 58.000 -0.220 0.000 1.313 194 F CB 0.121 39.003 39.000 -0.196 0.000 1.024 194 F HN -0.177 nan 8.300 nan 0.000 0.495 195 R N 0.425 120.953 120.500 0.047 0.000 2.323 195 R HA -0.042 4.303 4.340 0.008 0.000 0.198 195 R C 1.536 177.780 176.300 -0.093 0.000 0.988 195 R CA 0.429 56.514 56.100 -0.025 0.000 1.041 195 R CB -0.085 30.237 30.300 0.037 0.000 0.926 195 R HN 0.299 nan 8.270 nan 0.000 0.476 196 K N -0.153 120.195 120.400 -0.087 0.000 2.487 196 K HA 0.080 4.405 4.320 0.008 0.000 0.192 196 K C -0.092 176.402 176.600 -0.176 0.000 1.027 196 K CA 0.263 56.505 56.287 -0.074 0.000 1.054 196 K CB 0.711 33.221 32.500 0.016 0.000 0.824 196 K HN -0.072 nan 8.250 nan 0.000 0.510 197 V N 0.309 120.004 119.914 -0.365 0.000 2.769 197 V HA 0.127 4.251 4.120 0.008 0.000 0.312 197 V C -0.214 175.464 176.094 -0.693 0.000 1.061 197 V CA -0.905 61.029 62.300 -0.609 0.000 0.931 197 V CB 1.945 33.149 31.823 -1.032 0.000 1.010 197 V HN -0.108 nan 8.190 nan 0.000 0.433 198 S N 3.671 119.031 115.700 -0.566 0.000 2.485 198 S HA 0.495 4.970 4.470 0.008 0.000 0.312 198 S C -0.650 173.661 174.600 -0.482 0.000 1.102 198 S CA -0.307 57.663 58.200 -0.383 0.000 1.066 198 S CB -0.631 62.449 63.200 -0.199 0.000 1.102 198 S HN 0.409 nan 8.310 nan 0.000 0.519 199 F N 4.923 124.749 119.950 -0.207 0.000 2.404 199 F HA 0.464 4.996 4.527 0.008 0.000 0.358 199 F C 0.339 176.066 175.800 -0.122 0.000 1.120 199 F CA -0.637 57.257 58.000 -0.175 0.000 1.144 199 F CB 0.775 39.642 39.000 -0.223 0.000 1.133 199 F HN 0.336 nan 8.300 nan 0.000 0.495 200 I N 3.503 124.076 120.570 0.005 0.000 2.355 200 I HA 0.214 4.388 4.170 0.008 0.000 0.288 200 I C 0.119 176.156 176.117 -0.132 0.000 0.999 200 I CA -0.517 60.682 61.300 -0.168 0.000 1.163 200 I CB 1.461 39.196 38.000 -0.443 0.000 1.316 200 I HN 0.557 nan 8.210 nan 0.000 0.454 201 S N 3.272 118.918 115.700 -0.091 0.000 2.603 201 S HA 0.126 4.600 4.470 0.008 0.000 0.268 201 S C 1.372 175.867 174.600 -0.176 0.000 1.317 201 S CA -0.104 58.051 58.200 -0.075 0.000 1.012 201 S CB 1.506 64.750 63.200 0.073 0.000 0.926 201 S HN 0.756 nan 8.310 nan 0.000 0.539 202 S N 1.553 117.070 115.700 -0.305 0.000 2.370 202 S HA -0.174 4.300 4.470 0.008 0.000 0.226 202 S C 1.460 175.881 174.600 -0.298 0.000 1.033 202 S CA 1.190 59.181 58.200 -0.349 0.000 1.011 202 S CB -1.219 61.702 63.200 -0.465 0.000 0.852 202 S HN 0.696 nan 8.310 nan 0.000 0.457 203 F N 2.826 122.781 119.950 0.008 0.000 2.161 203 F HA -0.035 4.497 4.527 0.008 0.000 0.300 203 F C 2.436 178.251 175.800 0.025 0.000 1.089 203 F CA 1.031 59.036 58.000 0.007 0.000 1.282 203 F CB -1.089 37.903 39.000 -0.014 0.000 1.010 203 F HN 0.170 nan 8.300 nan 0.000 0.485 204 D N 0.340 120.837 120.400 0.161 0.000 2.104 204 D HA -0.134 4.510 4.640 0.008 0.000 0.194 204 D C 2.572 178.992 176.300 0.199 0.000 0.994 204 D CA 1.350 55.443 54.000 0.155 0.000 0.830 204 D CB -0.631 40.195 40.800 0.043 0.000 0.959 204 D HN 0.122 nan 8.370 nan 0.000 0.452 205 V N 0.883 120.854 119.914 0.094 0.000 2.343 205 V HA -0.229 3.895 4.120 0.008 0.000 0.247 205 V C 2.319 178.485 176.094 0.121 0.000 1.051 205 V CA 1.443 63.831 62.300 0.146 0.000 1.036 205 V CB -0.404 31.444 31.823 0.042 0.000 0.654 205 V HN 0.071 nan 8.190 nan 0.000 0.451 206 K N 0.739 121.194 120.400 0.091 0.000 2.211 206 K HA -0.148 4.177 4.320 0.008 0.000 0.203 206 K C 2.038 178.698 176.600 0.100 0.000 1.050 206 K CA 1.525 57.867 56.287 0.092 0.000 0.945 206 K CB -0.233 32.328 32.500 0.102 0.000 0.732 206 K HN 0.481 nan 8.250 nan 0.000 0.451 207 K N -0.571 119.902 120.400 0.121 0.000 2.121 207 K HA 0.038 4.363 4.320 0.008 0.000 0.203 207 K C 0.832 177.486 176.600 0.090 0.000 1.041 207 K CA 0.974 57.322 56.287 0.102 0.000 0.969 207 K CB 0.115 32.681 32.500 0.110 0.000 0.799 207 K HN 0.079 nan 8.250 nan 0.000 0.456 208 N N 0.219 118.993 118.700 0.123 0.000 2.280 208 N HA 0.110 4.855 4.740 0.008 0.000 0.192 208 N C 0.195 175.733 175.510 0.047 0.000 1.109 208 N CA 0.848 53.940 53.050 0.070 0.000 0.855 208 N CB 1.155 39.669 38.487 0.044 0.000 0.974 208 N HN 0.416 nan 8.380 nan 0.000 0.482 209 G N 1.223 110.082 108.800 0.098 0.000 2.746 209 G HA2 -0.243 3.721 3.960 0.008 0.000 0.685 209 G HA3 -0.243 3.721 3.960 0.008 0.000 0.685 209 G C 0.380 175.356 174.900 0.127 0.000 1.350 209 G CA -0.224 44.922 45.100 0.076 0.000 0.837 209 G HN 0.153 nan 8.290 nan 0.000 0.564 210 I N -0.459 120.171 120.570 0.100 0.000 2.585 210 I HA 0.180 4.354 4.170 0.008 0.000 0.254 210 I C 2.057 178.234 176.117 0.100 0.000 1.129 210 I CA 1.713 63.099 61.300 0.143 0.000 1.455 210 I CB -0.110 37.942 38.000 0.085 0.000 1.111 210 I HN 0.531 nan 8.210 nan 0.000 0.433 211 D N 0.909 121.328 120.400 0.031 0.000 2.228 211 D HA -0.251 4.394 4.640 0.008 0.000 0.203 211 D C 2.079 178.352 176.300 -0.046 0.000 0.988 211 D CA 1.049 55.049 54.000 0.000 0.000 0.864 211 D CB -0.193 40.601 40.800 -0.010 0.000 0.928 211 D HN 0.361 nan 8.370 nan 0.000 0.469 212 K N -0.341 119.977 120.400 -0.137 0.000 2.026 212 K HA -0.174 4.150 4.320 0.008 0.000 0.208 212 K C 1.624 178.029 176.600 -0.325 0.000 1.048 212 K CA 1.129 57.231 56.287 -0.309 0.000 0.929 212 K CB -0.145 32.020 32.500 -0.558 0.000 0.713 212 K HN 0.221 nan 8.250 nan 0.000 0.439 213 Y N 0.615 120.920 120.300 0.009 0.000 2.457 213 Y HA 0.031 4.585 4.550 0.008 0.000 0.292 213 Y C 1.943 177.845 175.900 0.004 0.000 1.125 213 Y CA 0.430 58.534 58.100 0.006 0.000 1.254 213 Y CB -0.131 38.334 38.460 0.007 0.000 1.012 213 Y HN 0.013 nan 8.280 nan 0.000 0.555 214 I N -0.293 120.346 120.570 0.114 0.000 2.315 214 I HA -0.185 3.990 4.170 0.008 0.000 0.248 214 I C 2.071 178.213 176.117 0.041 0.000 1.117 214 I CA 0.947 62.289 61.300 0.070 0.000 1.404 214 I CB -0.241 37.791 38.000 0.054 0.000 1.071 214 I HN 0.146 nan 8.210 nan 0.000 0.419 215 E N 1.343 121.551 120.200 0.014 0.000 2.038 215 E HA -0.227 4.128 4.350 0.008 0.000 0.195 215 E C 2.019 178.626 176.600 0.011 0.000 1.000 215 E CA 1.374 57.776 56.400 0.003 0.000 0.803 215 E CB -0.367 29.316 29.700 -0.028 0.000 0.750 215 E HN 0.553 nan 8.360 nan 0.000 0.448 216 E N 0.370 120.577 120.200 0.011 0.000 2.070 216 E HA -0.155 4.200 4.350 0.008 0.000 0.197 216 E C 2.208 178.824 176.600 0.027 0.000 1.004 216 E CA 1.419 57.832 56.400 0.022 0.000 0.805 216 E CB -0.071 29.656 29.700 0.046 0.000 0.744 216 E HN 0.035 nan 8.360 nan 0.000 0.451 217 V N 1.434 121.369 119.914 0.036 0.000 2.427 217 V HA -0.196 3.929 4.120 0.008 0.000 0.248 217 V C 1.947 178.049 176.094 0.012 0.000 1.051 217 V CA 1.804 64.118 62.300 0.022 0.000 1.048 217 V CB -0.355 31.483 31.823 0.025 0.000 0.666 217 V HN 0.217 nan 8.190 nan 0.000 0.456 218 D N -0.297 120.117 120.400 0.023 0.000 2.269 218 D HA -0.101 4.543 4.640 0.008 0.000 0.208 218 D C 2.360 178.683 176.300 0.038 0.000 0.963 218 D CA 0.952 54.972 54.000 0.035 0.000 0.864 218 D CB 0.076 40.916 40.800 0.068 0.000 0.936 218 D HN 0.310 nan 8.370 nan 0.000 0.505 219 R N -0.216 120.300 120.500 0.028 0.000 2.066 219 R HA 0.067 4.411 4.340 0.008 0.000 0.224 219 R C 2.218 178.528 176.300 0.017 0.000 1.122 219 R CA 0.957 57.071 56.100 0.025 0.000 0.974 219 R CB 0.001 30.311 30.300 0.017 0.000 0.871 219 R HN -0.008 nan 8.270 nan 0.000 0.435 220 K N -0.059 120.348 120.400 0.011 0.000 2.217 220 K HA 0.048 4.373 4.320 0.008 0.000 0.202 220 K C -0.338 176.263 176.600 0.002 0.000 1.051 220 K CA 0.813 57.104 56.287 0.006 0.000 0.952 220 K CB 0.301 32.803 32.500 0.003 0.000 0.736 220 K HN -0.040 nan 8.250 nan 0.000 0.453 221 S N 0.452 116.151 115.700 -0.003 0.000 2.449 221 S HA 0.320 4.794 4.470 0.008 0.000 0.310 221 S C 0.205 174.792 174.600 -0.022 0.000 1.096 221 S CA -0.886 57.306 58.200 -0.013 0.000 1.095 221 S CB 1.771 64.959 63.200 -0.020 0.000 1.007 221 S HN 0.218 nan 8.310 nan 0.000 0.474 222 R N 1.951 122.442 120.500 -0.016 0.000 2.061 222 R HA 0.094 4.438 4.340 0.008 0.000 0.230 222 R C 0.278 176.546 176.300 -0.054 0.000 1.140 222 R CA 1.058 57.147 56.100 -0.019 0.000 0.940 222 R CB 0.069 30.367 30.300 -0.003 0.000 0.839 222 R HN 0.488 nan 8.270 nan 0.000 0.429 223 R N -0.227 120.248 120.500 -0.043 0.000 2.888 223 R HA 0.436 4.781 4.340 0.008 0.000 0.266 223 R C -0.974 175.307 176.300 -0.032 0.000 1.020 223 R CA -0.689 55.377 56.100 -0.057 0.000 0.963 223 R CB 2.515 32.804 30.300 -0.019 0.000 1.197 223 R HN -0.022 nan 8.270 nan 0.000 0.481 224 V N -1.707 118.190 119.914 -0.028 0.000 3.130 224 V HA 0.602 4.727 4.120 0.008 0.000 0.310 224 V C -1.686 174.475 176.094 0.113 0.000 1.158 224 V CA -0.960 61.357 62.300 0.028 0.000 1.029 224 V CB 2.014 33.828 31.823 -0.015 0.000 1.057 224 V HN 0.769 nan 8.190 nan 0.000 0.436 225 Y N 2.213 122.539 120.300 0.042 0.000 2.350 225 Y HA 0.790 5.344 4.550 0.007 0.000 0.338 225 Y C -0.561 175.403 175.900 0.107 0.000 0.961 225 Y CA -1.023 57.126 58.100 0.081 0.000 1.100 225 Y CB 1.684 40.185 38.460 0.069 0.000 1.179 225 Y HN 0.725 nan 8.280 nan 0.000 0.454 226 I N 5.349 125.729 120.570 -0.317 0.000 2.330 226 I HA 0.338 4.513 4.170 0.008 0.000 0.289 226 I C -0.305 175.810 176.117 -0.003 0.000 1.001 226 I CA -0.510 60.783 61.300 -0.011 0.000 1.193 226 I CB 1.461 39.533 38.000 0.120 0.000 1.345 226 I HN 0.527 nan 8.210 nan 0.000 0.461 227 S N 5.986 121.787 115.700 0.169 0.000 2.552 227 S HA 0.573 5.047 4.470 0.008 0.000 0.314 227 S C -0.727 173.926 174.600 0.088 0.000 1.099 227 S CA -0.520 57.783 58.200 0.172 0.000 1.070 227 S CB 1.244 64.679 63.200 0.391 0.000 0.998 227 S HN 0.329 nan 8.310 nan 0.000 0.474 228 V N 5.810 125.697 119.914 -0.045 0.000 2.277 228 V HA 0.331 4.456 4.120 0.008 0.000 0.269 228 V C 0.425 176.429 176.094 -0.150 0.000 1.036 228 V CA -0.795 61.473 62.300 -0.053 0.000 0.821 228 V CB 0.908 32.712 31.823 -0.032 0.000 1.052 228 V HN 0.884 nan 8.190 nan 0.000 0.462 232 G N 1.171 109.952 108.800 -0.031 0.000 2.422 232 G HA2 0.022 3.987 3.960 0.008 0.000 0.218 232 G HA3 0.022 3.987 3.960 0.008 0.000 0.218 232 G C 0.913 175.786 174.900 -0.046 0.000 1.146 232 G CA 0.478 45.546 45.100 -0.053 0.000 0.769 232 G HN 0.387 nan 8.290 nan 0.000 0.547 233 I N 1.569 122.129 120.570 -0.016 0.000 2.648 233 I HA 0.016 4.191 4.170 0.008 0.000 0.284 233 I C 0.338 176.477 176.117 0.037 0.000 1.153 233 I CA -0.472 60.837 61.300 0.014 0.000 1.426 233 I CB 0.622 38.638 38.000 0.026 0.000 1.381 233 I HN 0.091 nan 8.210 nan 0.000 0.571 234 D N 8.137 128.593 120.400 0.094 0.000 2.506 234 D HA -0.021 4.624 4.640 0.008 0.000 0.234 234 D C -1.625 174.697 176.300 0.037 0.000 1.143 234 D CA -1.031 53.010 54.000 0.068 0.000 0.871 234 D CB 1.501 42.387 40.800 0.144 0.000 1.190 234 D HN 0.252 nan 8.370 nan 0.000 0.459 235 P HA -0.173 nan 4.420 nan 0.000 0.218 235 P C 0.826 178.076 177.300 -0.084 0.000 1.146 235 P CA 1.586 64.655 63.100 -0.052 0.000 0.820 235 P CB 0.115 31.768 31.700 -0.079 0.000 0.778 236 A N -1.712 121.008 122.820 -0.168 0.000 1.933 236 A HA -0.191 4.134 4.320 0.008 0.000 0.218 236 A C 1.562 178.912 177.584 -0.390 0.000 1.175 236 A CA 1.474 53.313 52.037 -0.329 0.000 0.628 236 A CB -1.604 17.084 19.000 -0.519 0.000 0.814 236 A HN 0.227 nan 8.150 nan 0.000 0.444 237 Y N -1.740 118.545 120.300 -0.025 0.000 2.462 237 Y HA 0.534 5.089 4.550 0.008 0.000 0.261 237 Y C 1.043 176.914 175.900 -0.049 0.000 1.146 237 Y CA 0.271 58.352 58.100 -0.031 0.000 1.283 237 Y CB 0.293 38.736 38.460 -0.028 0.000 1.090 237 Y HN 0.267 nan 8.280 nan 0.000 0.526 238 A N -0.104 122.748 122.820 0.053 0.000 3.307 238 A HA 0.442 4.767 4.320 0.008 0.000 0.289 238 A C -2.367 175.220 177.584 0.006 0.000 1.138 238 A CA -0.933 51.106 52.037 0.004 0.000 0.860 238 A CB 0.356 19.353 19.000 -0.005 0.000 1.318 238 A HN -0.045 nan 8.150 nan 0.000 0.551 239 P HA -0.053 nan 4.420 nan 0.000 0.221 239 P C 1.293 178.643 177.300 0.082 0.000 1.150 239 P CA 1.631 64.752 63.100 0.035 0.000 0.800 239 P CB 0.371 32.095 31.700 0.041 0.000 0.787 240 A N -0.589 122.302 122.820 0.118 0.000 2.302 240 A HA 0.200 4.525 4.320 0.008 0.000 0.219 240 A C 0.806 178.526 177.584 0.228 0.000 1.243 240 A CA -0.200 51.969 52.037 0.221 0.000 0.856 240 A CB -1.185 18.007 19.000 0.319 0.000 0.893 240 A HN 0.108 nan 8.150 nan 0.000 0.491 241 V N -2.873 117.133 119.914 0.153 0.000 3.139 241 V HA 0.439 4.564 4.120 0.008 0.000 0.307 241 V C 1.523 177.668 176.094 0.084 0.000 1.095 241 V CA 0.222 62.617 62.300 0.157 0.000 1.160 241 V CB 0.242 32.126 31.823 0.102 0.000 1.003 241 V HN 0.276 nan 8.190 nan 0.000 0.489 242 G N 1.934 110.791 108.800 0.095 0.000 2.408 242 G HA2 0.045 4.010 3.960 0.008 0.000 0.217 242 G HA3 0.045 4.010 3.960 0.008 0.000 0.217 242 G C 0.756 175.727 174.900 0.118 0.000 1.150 242 G CA 0.995 46.133 45.100 0.063 0.000 0.776 242 G HN 1.334 nan 8.290 nan 0.000 0.542 243 T N -0.361 114.263 114.554 0.117 0.000 3.141 243 T HA 0.577 4.932 4.350 0.008 0.000 0.377 243 T C -3.201 171.542 174.700 0.073 0.000 1.258 243 T CA -1.993 60.163 62.100 0.093 0.000 1.263 243 T CB 2.519 71.436 68.868 0.082 0.000 1.066 243 T HN -0.107 nan 8.240 nan 0.000 0.546 244 P HA 0.354 nan 4.420 nan 0.000 0.271 244 P C -0.389 176.857 177.300 -0.090 0.000 1.216 244 P CA 0.031 63.109 63.100 -0.036 0.000 0.771 244 P CB 0.533 32.212 31.700 -0.036 0.000 0.864 245 E N 3.824 123.948 120.200 -0.126 0.000 2.279 245 E HA 0.311 4.666 4.350 0.008 0.000 0.252 245 E C -2.470 173.987 176.600 -0.238 0.000 0.894 245 E CA -2.076 54.215 56.400 -0.183 0.000 0.785 245 E CB 1.366 30.926 29.700 -0.233 0.000 1.237 245 E HN 0.280 nan 8.360 nan 0.000 0.418 246 P HA -0.004 nan 4.420 nan 0.000 0.270 246 P C -0.424 176.536 177.300 -0.565 0.000 1.221 246 P CA -0.001 62.705 63.100 -0.656 0.000 0.788 246 P CB 0.147 31.112 31.700 -1.225 0.000 0.904 247 F N -3.085 116.858 119.950 -0.011 0.000 3.028 247 F HA -0.124 4.408 4.527 0.008 0.000 0.306 247 F C 0.956 176.669 175.800 -0.145 0.000 0.896 247 F CA 0.788 58.779 58.000 -0.016 0.000 1.184 247 F CB -2.514 36.546 39.000 0.100 0.000 1.213 247 F HN 0.387 nan 8.300 nan 0.000 0.629 248 G N -0.483 108.325 108.800 0.013 0.000 2.795 248 G HA2 0.766 4.730 3.960 0.008 0.000 0.267 248 G HA3 0.766 4.730 3.960 0.008 0.000 0.267 248 G C -0.008 174.885 174.900 -0.012 0.000 1.362 248 G CA -1.133 43.931 45.100 -0.060 0.000 1.048 248 G HN 0.220 nan 8.290 nan 0.000 0.547 249 L N -0.006 121.200 121.223 -0.028 0.000 2.476 249 L HA 0.486 4.831 4.340 0.008 0.000 0.255 249 L C 0.992 177.866 176.870 0.007 0.000 1.218 249 L CA -0.611 54.217 54.840 -0.019 0.000 0.819 249 L CB 0.595 42.630 42.059 -0.040 0.000 1.119 249 L HN 0.526 nan 8.230 nan 0.000 0.485 250 A N 0.463 123.240 122.820 -0.072 0.000 2.310 250 A HA 0.221 4.546 4.320 0.008 0.000 0.299 250 A C 0.818 178.195 177.584 -0.345 0.000 1.147 250 A CA -0.565 51.293 52.037 -0.297 0.000 0.818 250 A CB 0.413 19.255 19.000 -0.263 0.000 1.096 250 A HN 0.872 nan 8.150 nan 0.000 0.495 251 D N 2.122 122.176 120.400 -0.578 0.000 2.280 251 D HA -0.240 4.404 4.640 0.008 0.000 0.206 251 D C 1.344 177.521 176.300 -0.205 0.000 0.988 251 D CA 2.136 55.951 54.000 -0.309 0.000 0.886 251 D CB -0.968 39.663 40.800 -0.282 0.000 0.914 251 D HN 0.569 nan 8.370 nan 0.000 0.473 252 T N -2.038 112.373 114.554 -0.239 0.000 3.014 252 T HA -0.073 4.282 4.350 0.008 0.000 0.263 252 T C 1.449 176.104 174.700 -0.075 0.000 1.078 252 T CA 0.771 62.794 62.100 -0.129 0.000 1.135 252 T CB -0.006 68.790 68.868 -0.120 0.000 0.895 252 T HN -0.056 nan 8.240 nan 0.000 0.480 253 D N 1.486 121.837 120.400 -0.082 0.000 2.144 253 D HA -0.034 4.611 4.640 0.008 0.000 0.200 253 D C 2.266 178.558 176.300 -0.014 0.000 0.978 253 D CA 0.737 54.717 54.000 -0.033 0.000 0.833 253 D CB -0.259 40.523 40.800 -0.029 0.000 0.961 253 D HN 0.309 nan 8.370 nan 0.000 0.470 254 V N 0.888 120.787 119.914 -0.024 0.000 2.453 254 V HA -0.149 3.976 4.120 0.008 0.000 0.247 254 V C 2.536 178.644 176.094 0.024 0.000 1.048 254 V CA 1.130 63.436 62.300 0.009 0.000 1.049 254 V CB -0.424 31.406 31.823 0.012 0.000 0.672 254 V HN 0.098 nan 8.190 nan 0.000 0.457 255 R N 0.413 120.918 120.500 0.009 0.000 2.083 255 R HA -0.256 4.089 4.340 0.008 0.000 0.237 255 R C 2.493 178.812 176.300 0.031 0.000 1.137 255 R CA 2.223 58.340 56.100 0.028 0.000 0.951 255 R CB -0.225 30.085 30.300 0.017 0.000 0.851 255 R HN 0.369 nan 8.270 nan 0.000 0.434 256 R N 0.887 121.398 120.500 0.018 0.000 2.073 256 R HA -0.099 4.245 4.340 0.008 0.000 0.234 256 R C 2.329 178.641 176.300 0.019 0.000 1.134 256 R CA 1.655 57.767 56.100 0.021 0.000 0.952 256 R CB -0.863 29.445 30.300 0.013 0.000 0.850 256 R HN 0.395 nan 8.270 nan 0.000 0.433 257 L N -0.051 121.185 121.223 0.022 0.000 2.013 257 L HA -0.198 4.147 4.340 0.008 0.000 0.212 257 L C 2.122 178.994 176.870 0.004 0.000 1.073 257 L CA 1.812 56.667 54.840 0.024 0.000 0.753 257 L CB -0.289 41.792 42.059 0.038 0.000 0.890 257 L HN 0.323 nan 8.230 nan 0.000 0.432 258 I N -0.284 120.286 120.570 -0.000 0.000 2.113 258 I HA -0.333 3.842 4.170 0.008 0.000 0.238 258 I C 2.505 178.552 176.117 -0.117 0.000 1.070 258 I CA 1.649 62.919 61.300 -0.050 0.000 1.332 258 I CB -0.539 37.440 38.000 -0.035 0.000 1.044 258 I HN 0.389 nan 8.210 nan 0.000 0.402 259 E N 0.914 121.064 120.200 -0.082 0.000 2.132 259 E HA -0.325 4.030 4.350 0.008 0.000 0.218 259 E C 2.375 178.927 176.600 -0.081 0.000 1.058 259 E CA 1.843 58.191 56.400 -0.088 0.000 0.882 259 E CB 0.020 29.750 29.700 0.049 0.000 0.774 259 E HN 0.278 nan 8.360 nan 0.000 0.467 260 R N -0.580 119.905 120.500 -0.024 0.000 2.092 260 R HA -0.082 4.262 4.340 0.008 0.000 0.231 260 R C 2.025 178.360 176.300 0.057 0.000 1.119 260 R CA 0.735 56.847 56.100 0.020 0.000 0.970 260 R CB -0.247 30.073 30.300 0.033 0.000 0.864 260 R HN 0.234 nan 8.270 nan 0.000 0.440 261 L N 0.605 121.805 121.223 -0.039 0.000 2.640 261 L HA 0.099 4.444 4.340 0.008 0.000 0.230 261 L C 1.935 178.638 176.870 -0.279 0.000 1.123 261 L CA 0.671 55.436 54.840 -0.126 0.000 0.900 261 L CB -0.041 41.963 42.059 -0.091 0.000 1.146 261 L HN 0.079 nan 8.230 nan 0.000 0.484 262 S N -0.827 114.691 115.700 -0.303 0.000 2.453 262 S HA -0.220 4.254 4.470 0.008 0.000 0.231 262 S C 2.076 176.368 174.600 -0.513 0.000 1.005 262 S CA 0.926 58.812 58.200 -0.524 0.000 0.949 262 S CB -0.795 61.907 63.200 -0.831 0.000 0.774 262 S HN 0.562 nan 8.310 nan 0.000 0.510 263 Y N 1.487 121.426 120.300 -0.603 0.000 2.421 263 Y HA 0.329 4.884 4.550 0.007 0.000 0.292 263 Y C 1.640 177.304 175.900 -0.393 0.000 1.136 263 Y CA 0.599 58.237 58.100 -0.770 0.000 1.255 263 Y CB -0.404 37.103 38.460 -1.589 0.000 0.991 263 Y HN 0.128 nan 8.280 nan 0.000 0.552 264 K N 0.766 120.557 120.400 -1.015 0.000 2.397 264 K HA 0.475 4.800 4.320 0.008 0.000 0.202 264 K C 0.014 176.439 176.600 -0.291 0.000 1.022 264 K CA 0.149 56.037 56.287 -0.664 0.000 1.141 264 K CB 0.446 32.475 32.500 -0.785 0.000 0.857 264 K HN 0.291 nan 8.250 nan 0.000 0.514 265 A N 1.075 123.773 122.820 -0.203 0.000 2.289 265 A HA 0.216 4.540 4.320 0.008 0.000 0.298 265 A C 1.035 178.657 177.584 0.065 0.000 1.208 265 A CA -0.560 51.463 52.037 -0.023 0.000 0.845 265 A CB 0.499 19.566 19.000 0.112 0.000 1.125 265 A HN 0.119 nan 8.150 nan 0.000 0.517 266 V N 0.817 120.786 119.914 0.091 0.000 3.406 266 V HA 0.561 4.686 4.120 0.008 0.000 0.263 266 V C 0.732 176.932 176.094 0.178 0.000 1.172 266 V CA 0.806 63.185 62.300 0.131 0.000 1.140 266 V CB -0.847 31.062 31.823 0.144 0.000 0.784 266 V HN 1.545 nan 8.190 nan 0.000 0.467 267 G N -0.737 108.131 108.800 0.114 0.000 2.411 267 G HA2 0.501 4.466 3.960 0.008 0.000 0.295 267 G HA3 0.501 4.466 3.960 0.008 0.000 0.295 267 G C -2.173 172.402 174.900 -0.542 0.000 1.542 267 G CA -0.409 44.688 45.100 -0.005 0.000 0.814 267 G HN 0.250 nan 8.290 nan 0.000 0.557 268 F N 1.265 120.795 119.950 -0.700 0.000 2.601 268 F HA 0.744 5.276 4.527 0.007 0.000 0.309 268 F C -1.648 173.874 175.800 -0.463 0.000 1.089 268 F CA -1.317 56.212 58.000 -0.784 0.000 0.940 268 F CB 2.581 40.906 39.000 -1.125 0.000 1.273 268 F HN 0.845 nan 8.300 nan 0.000 0.450 269 D N 3.332 123.261 120.400 -0.785 0.000 2.655 269 D HA 0.561 5.206 4.640 0.008 0.000 0.229 269 D C -1.714 174.164 176.300 -0.702 0.000 1.229 269 D CA -0.301 53.310 54.000 -0.648 0.000 0.807 269 D CB 1.554 42.265 40.800 -0.148 0.000 1.514 269 D HN 0.433 nan 8.370 nan 0.000 0.444 270 I N 0.967 121.241 120.570 -0.494 0.000 2.478 270 I HA 0.611 4.785 4.170 0.008 0.000 0.287 270 I C -0.394 175.657 176.117 -0.111 0.000 1.042 270 I CA -0.968 60.155 61.300 -0.294 0.000 1.067 270 I CB 1.818 39.675 38.000 -0.238 0.000 1.233 270 I HN 0.566 nan 8.210 nan 0.000 0.431 271 V N 1.488 121.360 119.914 -0.069 0.000 3.167 271 V HA 0.685 4.810 4.120 0.008 0.000 0.310 271 V C -0.246 175.862 176.094 0.022 0.000 1.207 271 V CA -0.691 61.588 62.300 -0.035 0.000 1.059 271 V CB 2.021 33.817 31.823 -0.046 0.000 1.079 271 V HN 0.752 nan 8.190 nan 0.000 0.446 272 E N -0.219 119.996 120.200 0.025 0.000 2.759 272 E HA -0.189 4.166 4.350 0.008 0.000 0.280 272 E C -0.763 175.926 176.600 0.148 0.000 1.009 272 E CA 1.372 57.816 56.400 0.073 0.000 0.849 272 E CB -1.467 28.267 29.700 0.057 0.000 1.415 272 E HN 1.152 nan 8.360 nan 0.000 0.412 273 F N -1.787 118.176 119.950 0.022 0.000 2.588 273 F HA 0.728 5.259 4.527 0.007 0.000 0.314 273 F C -0.228 175.610 175.800 0.064 0.000 1.069 273 F CA -0.998 57.024 58.000 0.037 0.000 0.931 273 F CB 2.095 41.115 39.000 0.033 0.000 1.260 273 F HN -0.195 nan 8.300 nan 0.000 0.465 274 S N 3.441 119.228 115.700 0.144 0.000 2.669 274 S HA 0.452 4.927 4.470 0.008 0.000 0.315 274 S C -2.085 172.686 174.600 0.284 0.000 1.106 274 S CA -1.587 56.673 58.200 0.100 0.000 1.107 274 S CB 1.074 64.385 63.200 0.185 0.000 0.990 274 S HN 0.537 nan 8.310 nan 0.000 0.471 275 P HA -0.094 nan 4.420 nan 0.000 0.218 275 P C 1.066 178.481 177.300 0.191 0.000 1.146 275 P CA 1.033 64.293 63.100 0.267 0.000 0.813 275 P CB 0.032 31.846 31.700 0.189 0.000 0.778 276 L N -3.544 117.783 121.223 0.172 0.000 2.465 276 L HA -0.092 4.253 4.340 0.008 0.000 0.224 276 L C 1.510 178.337 176.870 -0.073 0.000 1.145 276 L CA 1.006 55.864 54.840 0.030 0.000 0.834 276 L CB -0.688 41.362 42.059 -0.015 0.000 0.944 276 L HN 0.004 nan 8.230 nan 0.000 0.451 277 Y N -0.463 119.887 120.300 0.083 0.000 2.485 277 Y HA 0.084 4.638 4.550 0.007 0.000 0.260 277 Y C 0.635 176.577 175.900 0.069 0.000 1.173 277 Y CA -0.702 57.441 58.100 0.071 0.000 1.252 277 Y CB 0.287 38.797 38.460 0.083 0.000 1.123 277 Y HN 0.290 nan 8.280 nan 0.000 0.524 278 D N -3.137 117.363 120.400 0.168 0.000 2.768 278 D HA 0.101 4.745 4.640 0.008 0.000 0.327 278 D C -0.419 175.927 176.300 0.077 0.000 1.302 278 D CA -0.556 53.512 54.000 0.112 0.000 0.897 278 D CB 0.235 41.106 40.800 0.118 0.000 1.420 278 D HN -0.260 nan 8.370 nan 0.000 0.494 279 N N -1.310 117.424 118.700 0.056 0.000 2.235 279 N HA 0.331 5.075 4.740 0.008 0.000 0.209 279 N C 0.909 176.448 175.510 0.048 0.000 1.122 279 N CA 0.875 53.949 53.050 0.041 0.000 0.845 279 N CB 0.943 39.444 38.487 0.025 0.000 1.004 279 N HN 0.745 nan 8.380 nan 0.000 0.499 280 G N 0.368 109.208 108.800 0.066 0.000 2.255 280 G HA2 -0.236 3.729 3.960 0.008 0.000 0.196 280 G HA3 -0.236 3.729 3.960 0.008 0.000 0.196 280 G C 1.059 175.978 174.900 0.033 0.000 0.998 280 G CA -0.189 44.950 45.100 0.066 0.000 0.656 280 G HN 0.227 nan 8.290 nan 0.000 0.490 281 N N 1.007 119.717 118.700 0.016 0.000 2.205 281 N HA -0.060 4.685 4.740 0.008 0.000 0.186 281 N C 2.176 177.651 175.510 -0.059 0.000 1.015 281 N CA 1.963 55.008 53.050 -0.009 0.000 0.862 281 N CB -0.491 37.996 38.487 -0.000 0.000 0.986 281 N HN 0.523 nan 8.380 nan 0.000 0.429 282 T N 0.560 115.055 114.554 -0.098 0.000 2.770 282 T HA -0.036 4.319 4.350 0.008 0.000 0.263 282 T C 1.368 175.767 174.700 -0.501 0.000 1.039 282 T CA 0.875 62.801 62.100 -0.289 0.000 1.142 282 T CB -0.293 68.379 68.868 -0.326 0.000 0.868 282 T HN 0.398 nan 8.240 nan 0.000 0.435 286 A N 0.940 123.681 122.820 -0.132 0.000 1.865 286 A HA 0.052 4.376 4.320 0.008 0.000 0.217 286 A C 2.315 179.932 177.584 0.055 0.000 1.191 286 A CA 2.937 54.940 52.037 -0.057 0.000 0.623 286 A CB -1.196 17.753 19.000 -0.085 0.000 0.826 286 A HN 0.797 nan 8.150 nan 0.000 0.444 287 A N -0.720 122.146 122.820 0.077 0.000 1.972 287 A HA -0.149 4.176 4.320 0.008 0.000 0.219 287 A C 2.069 179.726 177.584 0.123 0.000 1.169 287 A CA 2.379 54.511 52.037 0.158 0.000 0.635 287 A CB -0.380 18.727 19.000 0.179 0.000 0.810 287 A HN 0.464 nan 8.150 nan 0.000 0.446 288 K N 0.061 120.493 120.400 0.053 0.000 2.057 288 K HA 0.047 4.371 4.320 0.008 0.000 0.206 288 K C 1.704 178.360 176.600 0.092 0.000 1.050 288 K CA 1.250 57.561 56.287 0.040 0.000 0.935 288 K CB -0.532 31.974 32.500 0.010 0.000 0.715 288 K HN 0.461 nan 8.250 nan 0.000 0.439 289 L N 0.414 121.703 121.223 0.111 0.000 2.131 289 L HA -0.147 4.197 4.340 0.008 0.000 0.210 289 L C 2.275 179.310 176.870 0.274 0.000 1.092 289 L CA 0.679 55.624 54.840 0.175 0.000 0.759 289 L CB -0.505 41.669 42.059 0.192 0.000 0.903 289 L HN 0.214 nan 8.230 nan 0.000 0.435 290 L N -0.461 120.929 121.223 0.279 0.000 2.083 290 L HA -0.246 4.098 4.340 0.008 0.000 0.209 290 L C 2.597 179.611 176.870 0.241 0.000 1.083 290 L CA 1.706 56.740 54.840 0.324 0.000 0.752 290 L CB -0.353 41.856 42.059 0.250 0.000 0.899 290 L HN 0.252 nan 8.230 nan 0.000 0.433 291 Q N -1.062 118.848 119.800 0.184 0.000 2.020 291 Q HA -0.187 4.157 4.340 0.008 0.000 0.202 291 Q C 2.214 178.247 176.000 0.055 0.000 0.982 291 Q CA 2.033 57.905 55.803 0.116 0.000 0.838 291 Q CB -0.391 28.394 28.738 0.079 0.000 0.899 291 Q HN 0.463 nan 8.270 nan 0.000 0.423 292 V N 0.924 120.887 119.914 0.082 0.000 2.380 292 V HA -0.281 3.844 4.120 0.008 0.000 0.251 292 V C 1.927 177.913 176.094 -0.180 0.000 1.063 292 V CA 1.930 64.243 62.300 0.020 0.000 1.055 292 V CB -0.657 31.222 31.823 0.093 0.000 0.657 292 V HN 0.313 nan 8.190 nan 0.000 0.455 293 F N 0.294 120.093 119.950 -0.252 0.000 2.084 293 F HA -0.147 4.384 4.527 0.007 0.000 0.296 293 F C 2.121 177.721 175.800 -0.335 0.000 1.111 293 F CA 1.883 59.640 58.000 -0.405 0.000 1.224 293 F CB -0.116 38.503 39.000 -0.634 0.000 0.991 293 F HN 0.039 nan 8.300 nan 0.000 0.471 294 I N -0.135 120.335 120.570 -0.167 0.000 2.353 294 I HA -0.187 3.987 4.170 0.008 0.000 0.248 294 I C 2.599 178.497 176.117 -0.365 0.000 1.119 294 I CA 0.961 62.033 61.300 -0.381 0.000 1.417 294 I CB -0.886 36.842 38.000 -0.454 0.000 1.078 294 I HN 0.231 nan 8.210 nan 0.000 0.421 295 A N 1.046 123.681 122.820 -0.307 0.000 1.873 295 A HA -0.200 4.125 4.320 0.008 0.000 0.215 295 A C 2.518 179.782 177.584 -0.533 0.000 1.186 295 A CA 2.009 53.868 52.037 -0.297 0.000 0.616 295 A CB -0.860 18.071 19.000 -0.116 0.000 0.823 295 A HN 0.493 nan 8.150 nan 0.000 0.442 296 S N -0.360 114.776 115.700 -0.940 0.000 2.399 296 S HA -0.203 4.272 4.470 0.008 0.000 0.231 296 S C 2.037 176.342 174.600 -0.493 0.000 1.022 296 S CA 1.380 58.999 58.200 -0.967 0.000 0.983 296 S CB -0.429 62.208 63.200 -0.939 0.000 0.803 296 S HN 0.597 nan 8.310 nan 0.000 0.480 297 R N 0.883 121.100 120.500 -0.472 0.000 2.093 297 R HA 0.016 4.361 4.340 0.008 0.000 0.224 297 R C 2.105 178.309 176.300 -0.160 0.000 1.101 297 R CA 1.216 57.098 56.100 -0.363 0.000 0.979 297 R CB -0.097 29.971 30.300 -0.386 0.000 0.877 297 R HN 0.415 nan 8.270 nan 0.000 0.441 298 E N 0.837 120.987 120.200 -0.084 0.000 2.072 298 E HA -0.204 4.151 4.350 0.008 0.000 0.191 298 E C 1.732 178.351 176.600 0.032 0.000 0.985 298 E CA 0.875 57.304 56.400 0.048 0.000 0.801 298 E CB -0.138 29.582 29.700 0.034 0.000 0.750 298 E HN 0.310 nan 8.360 nan 0.000 0.452 299 K N 0.406 120.784 120.400 -0.038 0.000 2.009 299 K HA -0.229 4.096 4.320 0.008 0.000 0.210 299 K C 2.255 178.831 176.600 -0.039 0.000 1.049 299 K CA 1.395 57.669 56.287 -0.021 0.000 0.929 299 K CB -0.416 32.078 32.500 -0.011 0.000 0.714 299 K HN 0.069 nan 8.250 nan 0.000 0.440 300 Y N 0.478 120.654 120.300 -0.207 0.000 2.069 300 Y HA -0.307 4.247 4.550 0.007 0.000 0.278 300 Y C 1.598 177.390 175.900 -0.180 0.000 1.175 300 Y CA 2.057 59.989 58.100 -0.281 0.000 1.134 300 Y CB -0.397 37.778 38.460 -0.475 0.000 0.965 300 Y HN 0.159 nan 8.280 nan 0.000 0.498 301 Y N 1.564 121.980 120.300 0.193 0.000 2.584 301 Y HA 0.053 4.608 4.550 0.008 0.000 0.317 301 Y C 0.565 176.466 175.900 0.003 0.000 1.208 301 Y CA 0.529 58.696 58.100 0.112 0.000 1.299 301 Y CB -1.065 37.483 38.460 0.146 0.000 1.047 301 Y HN 0.235 nan 8.280 nan 0.000 0.506 302 K N 0.000 120.441 120.400 0.068 0.000 2.780 302 K HA 0.000 4.325 4.320 0.008 0.000 0.191 302 K CA 0.000 56.299 56.287 0.020 0.000 0.838 302 K CB 0.000 32.527 32.500 0.045 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543