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 2zni_1_A DATA FIRST_RESID 10 DATA SEQUENCE LSSFWTKVQY QRLKELNASG EQLEMGFSDA LSRDRAFQGI EHQLMSQGKR DATA SEQUENCE HLEQLRTVKH RPALLELEEK LAKALHQQGF VQVVTPTIIT KSALAKMTIG DATA SEQUENCE EDHPLFSQVF WLDGKKCLRP MLAPNLYTLW RELERLWDKP IRIFEIGTCY DATA SEQUENCE RKESQGAQHL NEFTMLNLTE LGTPLEERHQ RLEDMARWVL EAAGIREFEL DATA SEQUENCE VTESSVVYGD TVDVMKGDLE LASGAMGPHF LDEKWEIFDP WVGLGFGLER DATA SEQUENCE LLMIREGTQH VQSMARSLSY LDGVRLNIN 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.939 176.870 0.116 0.000 1.165 10 L CA 0.000 54.866 54.840 0.043 0.000 0.813 10 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 11 S N 0.183 115.984 115.700 0.169 0.000 2.946 11 S HA 0.120 4.582 4.470 -0.013 0.000 0.194 11 S C -0.457 174.275 174.600 0.220 0.000 0.773 11 S CA 0.087 58.400 58.200 0.189 0.000 1.082 11 S CB -0.339 62.904 63.200 0.071 0.000 1.393 11 S HN 0.753 nan 8.310 nan 0.000 0.551 12 S N 1.083 116.949 115.700 0.278 0.000 2.542 12 S HA 0.761 5.224 4.470 -0.013 0.000 0.245 12 S C -0.808 173.924 174.600 0.220 0.000 1.325 12 S CA -0.511 57.817 58.200 0.212 0.000 1.176 12 S CB -0.196 63.066 63.200 0.104 0.000 1.045 12 S HN 0.215 nan 8.310 nan 0.000 0.481 13 F N 1.399 121.306 119.950 -0.072 0.000 2.399 13 F HA 0.508 5.027 4.527 -0.013 0.000 0.334 13 F C 0.455 176.221 175.800 -0.056 0.000 1.097 13 F CA -1.881 56.030 58.000 -0.149 0.000 1.076 13 F CB 0.477 39.396 39.000 -0.134 0.000 1.162 13 F HN 0.623 nan 8.300 nan 0.000 0.495 14 W N 2.163 123.591 121.300 0.214 0.000 2.604 14 W HA -0.092 4.560 4.660 -0.012 0.000 0.331 14 W C 1.203 177.770 176.519 0.081 0.000 0.933 14 W CA -0.022 57.399 57.345 0.127 0.000 1.045 14 W CB -0.326 29.288 29.460 0.257 0.000 1.062 14 W HN 0.541 nan 8.180 nan 0.000 0.551 15 T N 3.057 117.752 114.554 0.235 0.000 2.788 15 T HA -0.048 4.294 4.350 -0.013 0.000 0.333 15 T C 1.490 176.276 174.700 0.144 0.000 1.090 15 T CA 0.369 62.541 62.100 0.120 0.000 1.094 15 T CB 0.737 69.623 68.868 0.030 0.000 0.999 15 T HN 0.565 nan 8.240 nan 0.000 0.549 16 K N 1.651 122.111 120.400 0.100 0.000 2.015 16 K HA -0.156 4.157 4.320 -0.013 0.000 0.220 16 K C 2.199 178.872 176.600 0.121 0.000 1.055 16 K CA 1.934 58.289 56.287 0.114 0.000 0.951 16 K CB -0.871 31.671 32.500 0.071 0.000 0.725 16 K HN 0.448 nan 8.250 nan 0.000 0.449 17 V N 1.552 121.498 119.914 0.053 0.000 2.332 17 V HA -0.305 3.807 4.120 -0.013 0.000 0.248 17 V C 2.395 178.475 176.094 -0.022 0.000 1.055 17 V CA 1.827 64.137 62.300 0.016 0.000 1.038 17 V CB -0.485 31.327 31.823 -0.018 0.000 0.651 17 V HN 0.364 nan 8.190 nan 0.000 0.450 18 Q N -1.672 118.077 119.800 -0.085 0.000 1.990 18 Q HA -0.216 4.116 4.340 -0.013 0.000 0.200 18 Q C 2.218 178.195 176.000 -0.038 0.000 0.980 18 Q CA 2.101 57.756 55.803 -0.245 0.000 0.832 18 Q CB -0.358 28.117 28.738 -0.438 0.000 0.897 18 Q HN 0.699 nan 8.270 nan 0.000 0.427 19 Y N 1.827 122.130 120.300 0.005 0.000 2.096 19 Y HA -0.411 4.132 4.550 -0.012 0.000 0.278 19 Y C 2.477 178.384 175.900 0.013 0.000 1.192 19 Y CA 2.441 60.571 58.100 0.050 0.000 1.143 19 Y CB -0.381 38.182 38.460 0.172 0.000 0.963 19 Y HN 0.204 nan 8.280 nan 0.000 0.505 20 Q N -0.458 119.383 119.800 0.068 0.000 2.020 20 Q HA -0.244 4.089 4.340 -0.013 0.000 0.202 20 Q C 2.371 178.351 176.000 -0.034 0.000 0.982 20 Q CA 1.592 57.398 55.803 0.004 0.000 0.838 20 Q CB -0.326 28.453 28.738 0.068 0.000 0.899 20 Q HN 0.168 nan 8.270 nan 0.000 0.423 21 R N 0.270 120.770 120.500 -0.001 0.000 2.285 21 R HA -0.048 4.285 4.340 -0.013 0.000 0.213 21 R C 1.856 178.150 176.300 -0.010 0.000 1.068 21 R CA 0.436 56.552 56.100 0.026 0.000 1.004 21 R CB -0.326 30.035 30.300 0.103 0.000 0.873 21 R HN 0.357 nan 8.270 nan 0.000 0.467 22 L N 0.162 121.332 121.223 -0.089 0.000 2.131 22 L HA -0.037 4.296 4.340 -0.013 0.000 0.206 22 L C 2.048 178.793 176.870 -0.208 0.000 1.087 22 L CA 1.294 56.023 54.840 -0.186 0.000 0.767 22 L CB -0.855 40.996 42.059 -0.347 0.000 0.917 22 L HN 0.063 nan 8.230 nan 0.000 0.441 23 K N 0.384 120.640 120.400 -0.240 0.000 1.977 23 K HA -0.218 4.094 4.320 -0.013 0.000 0.218 23 K C 1.865 178.392 176.600 -0.122 0.000 1.051 23 K CA 1.898 58.039 56.287 -0.243 0.000 0.953 23 K CB -0.151 32.220 32.500 -0.216 0.000 0.727 23 K HN 0.320 nan 8.250 nan 0.000 0.445 24 E N 0.563 120.768 120.200 0.008 0.000 2.200 24 E HA -0.265 4.077 4.350 -0.013 0.000 0.211 24 E C 1.819 178.427 176.600 0.012 0.000 1.048 24 E CA 1.538 57.987 56.400 0.082 0.000 0.851 24 E CB -0.390 29.297 29.700 -0.022 0.000 0.747 24 E HN 0.327 nan 8.360 nan 0.000 0.462 25 L N -0.061 121.126 121.223 -0.059 0.000 2.591 25 L HA 0.095 4.427 4.340 -0.013 0.000 0.228 25 L C 0.785 177.610 176.870 -0.074 0.000 1.133 25 L CA 0.065 54.858 54.840 -0.080 0.000 0.880 25 L CB -0.322 41.669 42.059 -0.113 0.000 1.033 25 L HN 0.234 nan 8.230 nan 0.000 0.450 26 N N -0.077 118.575 118.700 -0.080 0.000 2.989 26 N HA -0.136 4.597 4.740 -0.013 0.000 0.247 26 N C 0.307 175.761 175.510 -0.094 0.000 1.119 26 N CA 0.184 53.185 53.050 -0.083 0.000 0.755 26 N CB -0.310 38.148 38.487 -0.048 0.000 1.100 26 N HN 0.349 nan 8.380 nan 0.000 0.550 27 A N 1.263 124.007 122.820 -0.127 0.000 2.580 27 A HA 0.239 4.552 4.320 -0.013 0.000 0.244 27 A C 1.011 178.552 177.584 -0.072 0.000 1.045 27 A CA 0.976 52.944 52.037 -0.115 0.000 0.761 27 A CB 0.138 19.030 19.000 -0.179 0.000 0.962 27 A HN 0.623 nan 8.150 nan 0.000 0.512 28 S N 2.698 118.385 115.700 -0.023 0.000 2.576 28 S HA 0.361 4.823 4.470 -0.013 0.000 0.272 28 S C 1.526 176.146 174.600 0.033 0.000 1.352 28 S CA -0.127 58.076 58.200 0.005 0.000 1.021 28 S CB 0.856 64.070 63.200 0.024 0.000 0.887 28 S HN 1.487 nan 8.310 nan 0.000 0.542 29 G N 1.273 110.097 108.800 0.041 0.000 2.553 29 G HA2 -0.336 3.616 3.960 -0.013 0.000 0.218 29 G HA3 -0.336 3.616 3.960 -0.013 0.000 0.218 29 G C 1.193 176.163 174.900 0.116 0.000 1.195 29 G CA 1.377 46.521 45.100 0.074 0.000 0.779 29 G HN 0.944 nan 8.290 nan 0.000 0.577 30 E N 0.946 121.205 120.200 0.098 0.000 2.072 30 E HA -0.299 4.043 4.350 -0.013 0.000 0.218 30 E C 2.523 179.223 176.600 0.167 0.000 1.051 30 E CA 2.424 58.890 56.400 0.109 0.000 0.880 30 E CB -0.868 28.880 29.700 0.079 0.000 0.783 30 E HN 0.612 nan 8.360 nan 0.000 0.473 31 Q N -0.413 119.499 119.800 0.185 0.000 2.234 31 Q HA -0.111 4.221 4.340 -0.013 0.000 0.206 31 Q C 2.437 178.761 176.000 0.540 0.000 0.980 31 Q CA 1.505 57.493 55.803 0.308 0.000 0.869 31 Q CB -0.242 28.636 28.738 0.234 0.000 0.912 31 Q HN 0.365 nan 8.270 nan 0.000 0.436 32 L N 0.224 121.697 121.223 0.418 0.000 2.201 32 L HA -0.182 4.151 4.340 -0.013 0.000 0.212 32 L C 1.565 178.905 176.870 0.783 0.000 1.105 32 L CA 0.818 56.027 54.840 0.614 0.000 0.775 32 L CB -0.105 42.166 42.059 0.354 0.000 0.913 32 L HN 0.204 nan 8.230 nan 0.000 0.440 33 E N -0.381 120.092 120.200 0.455 0.000 2.044 33 E HA -0.024 4.319 4.350 -0.013 0.000 0.209 33 E C 0.651 177.279 176.600 0.047 0.000 0.917 33 E CA 0.036 56.631 56.400 0.324 0.000 0.963 33 E CB -0.037 29.801 29.700 0.229 0.000 0.919 33 E HN 0.064 nan 8.360 nan 0.000 0.528 34 M N 0.574 120.088 119.600 -0.144 0.000 3.988 34 M HA -0.180 4.292 4.480 -0.013 0.000 0.157 34 M C -0.243 175.357 176.300 -1.166 0.000 1.524 34 M CA 0.190 55.206 55.300 -0.473 0.000 1.079 34 M CB -0.588 31.937 32.600 -0.124 0.000 1.342 34 M HN 0.354 nan 8.290 nan 0.000 0.256 35 G N 3.354 111.270 108.800 -1.474 0.000 2.528 35 G HA2 0.740 4.692 3.960 -0.013 0.000 0.289 35 G HA3 0.740 4.692 3.960 -0.013 0.000 0.289 35 G C -1.204 173.072 174.900 -1.041 0.000 1.192 35 G CA -0.618 43.388 45.100 -1.825 0.000 0.921 35 G HN 0.565 nan 8.290 nan 0.000 0.512 36 F N -1.196 118.458 119.950 -0.493 0.000 2.599 36 F HA 0.369 4.888 4.527 -0.013 0.000 0.311 36 F C 1.040 176.766 175.800 -0.123 0.000 1.076 36 F CA -0.726 57.109 58.000 -0.274 0.000 0.937 36 F CB 2.626 41.458 39.000 -0.281 0.000 1.282 36 F HN 0.444 nan 8.300 nan 0.000 0.460 37 S N 0.175 115.930 115.700 0.091 0.000 2.763 37 S HA 0.408 4.871 4.470 -0.013 0.000 0.237 37 S C -0.945 173.698 174.600 0.072 0.000 0.966 37 S CA 0.248 58.481 58.200 0.055 0.000 1.017 37 S CB -1.284 61.930 63.200 0.024 0.000 0.780 37 S HN 0.762 nan 8.310 nan 0.000 0.476 38 D N -2.408 118.048 120.400 0.093 0.000 3.215 38 D HA 0.281 4.914 4.640 -0.013 0.000 0.298 38 D C 0.210 176.532 176.300 0.038 0.000 1.080 38 D CA -0.228 53.807 54.000 0.058 0.000 0.714 38 D CB 0.219 41.048 40.800 0.049 0.000 1.393 38 D HN 0.053 nan 8.370 nan 0.000 0.480 39 A N -0.164 122.659 122.820 0.005 0.000 1.943 39 A HA 0.132 4.445 4.320 -0.013 0.000 0.213 39 A C 1.971 179.520 177.584 -0.060 0.000 1.181 39 A CA 0.764 52.780 52.037 -0.035 0.000 0.653 39 A CB -0.493 18.497 19.000 -0.016 0.000 0.833 39 A HN 0.584 nan 8.150 nan 0.000 0.451 40 L N 0.073 121.282 121.223 -0.024 0.000 1.971 40 L HA -0.172 4.161 4.340 -0.013 0.000 0.215 40 L C 2.463 179.311 176.870 -0.036 0.000 1.072 40 L CA 2.643 57.472 54.840 -0.018 0.000 0.758 40 L CB -0.937 41.124 42.059 0.003 0.000 0.889 40 L HN 0.413 nan 8.230 nan 0.000 0.433 41 S N -0.718 114.970 115.700 -0.021 0.000 2.399 41 S HA -0.213 4.249 4.470 -0.013 0.000 0.231 41 S C 2.074 176.529 174.600 -0.241 0.000 1.022 41 S CA 1.379 59.578 58.200 -0.001 0.000 0.983 41 S CB -0.202 63.079 63.200 0.135 0.000 0.803 41 S HN 0.479 nan 8.310 nan 0.000 0.480 42 R N 0.928 121.100 120.500 -0.546 0.000 2.075 42 R HA -0.112 4.220 4.340 -0.013 0.000 0.230 42 R C 1.498 177.570 176.300 -0.379 0.000 1.140 42 R CA 2.134 57.517 56.100 -1.194 0.000 0.928 42 R CB -0.823 28.990 30.300 -0.812 0.000 0.834 42 R HN 0.242 nan 8.270 nan 0.000 0.429 43 D N -0.010 120.301 120.400 -0.149 0.000 2.239 43 D HA -0.180 4.453 4.640 -0.013 0.000 0.202 43 D C 2.033 178.403 176.300 0.117 0.000 0.993 43 D CA 1.263 55.275 54.000 0.020 0.000 0.874 43 D CB -0.082 40.718 40.800 -0.000 0.000 0.922 43 D HN 0.377 nan 8.370 nan 0.000 0.464 44 R N -0.040 120.485 120.500 0.042 0.000 2.075 44 R HA 0.213 4.545 4.340 -0.013 0.000 0.220 44 R C 2.273 178.631 176.300 0.097 0.000 1.118 44 R CA 0.793 56.932 56.100 0.066 0.000 0.986 44 R CB -0.164 30.157 30.300 0.036 0.000 0.884 44 R HN 0.066 nan 8.270 nan 0.000 0.439 45 A N 1.219 124.102 122.820 0.105 0.000 1.972 45 A HA -0.198 4.114 4.320 -0.013 0.000 0.219 45 A C 1.805 179.547 177.584 0.262 0.000 1.169 45 A CA 1.039 53.205 52.037 0.214 0.000 0.635 45 A CB -0.581 18.639 19.000 0.367 0.000 0.810 45 A HN 0.334 nan 8.150 nan 0.000 0.446 46 F N 0.788 120.822 119.950 0.141 0.000 1.988 46 F HA -0.264 4.256 4.527 -0.012 0.000 0.296 46 F C 2.410 178.190 175.800 -0.034 0.000 1.178 46 F CA 2.428 60.420 58.000 -0.013 0.000 1.174 46 F CB -1.020 37.977 39.000 -0.004 0.000 0.963 46 F HN 0.317 nan 8.300 nan 0.000 0.489 47 Q N 0.192 119.876 119.800 -0.194 0.000 2.242 47 Q HA -0.215 4.117 4.340 -0.013 0.000 0.211 47 Q C 2.386 178.270 176.000 -0.193 0.000 0.992 47 Q CA 1.472 57.102 55.803 -0.288 0.000 0.889 47 Q CB -0.942 27.775 28.738 -0.034 0.000 0.913 47 Q HN 0.722 nan 8.270 nan 0.000 0.422 48 G N 0.810 109.561 108.800 -0.081 0.000 2.433 48 G HA2 -0.238 3.715 3.960 -0.013 0.000 0.216 48 G HA3 -0.238 3.715 3.960 -0.013 0.000 0.216 48 G C 1.359 176.239 174.900 -0.033 0.000 1.186 48 G CA 0.850 45.938 45.100 -0.019 0.000 0.779 48 G HN 0.256 nan 8.290 nan 0.000 0.543 49 I N 0.487 121.005 120.570 -0.085 0.000 2.233 49 I HA -0.067 4.095 4.170 -0.013 0.000 0.243 49 I C 2.618 178.604 176.117 -0.218 0.000 1.093 49 I CA 1.350 62.582 61.300 -0.113 0.000 1.380 49 I CB -0.251 37.688 38.000 -0.102 0.000 1.067 49 I HN 0.370 nan 8.210 nan 0.000 0.413 50 E N 0.816 120.753 120.200 -0.438 0.000 2.068 50 E HA -0.397 3.946 4.350 -0.013 0.000 0.207 50 E C 2.297 178.767 176.600 -0.217 0.000 1.032 50 E CA 2.121 58.244 56.400 -0.461 0.000 0.839 50 E CB -0.394 28.833 29.700 -0.789 0.000 0.758 50 E HN 0.549 nan 8.360 nan 0.000 0.457 51 H N -0.222 118.704 119.070 -0.240 0.000 2.319 51 H HA -0.202 4.347 4.556 -0.012 0.000 0.297 51 H C 2.325 177.585 175.328 -0.112 0.000 1.097 51 H CA 2.191 58.151 56.048 -0.146 0.000 1.285 51 H CB 0.049 29.744 29.762 -0.111 0.000 1.368 51 H HN 0.237 nan 8.280 nan 0.000 0.495 52 Q N 0.650 120.403 119.800 -0.077 0.000 1.998 52 Q HA -0.159 4.174 4.340 -0.013 0.000 0.209 52 Q C 2.793 178.709 176.000 -0.139 0.000 1.002 52 Q CA 2.210 57.953 55.803 -0.101 0.000 0.858 52 Q CB -0.436 28.276 28.738 -0.043 0.000 0.932 52 Q HN 0.527 nan 8.270 nan 0.000 0.416 53 L N -0.680 120.463 121.223 -0.133 0.000 1.976 53 L HA -0.136 4.197 4.340 -0.013 0.000 0.209 53 L C 2.576 179.367 176.870 -0.133 0.000 1.071 53 L CA 1.482 56.249 54.840 -0.121 0.000 0.746 53 L CB -0.597 41.384 42.059 -0.131 0.000 0.890 53 L HN 0.381 nan 8.230 nan 0.000 0.432 54 M N -0.705 118.800 119.600 -0.158 0.000 2.617 54 M HA -0.204 4.268 4.480 -0.013 0.000 0.258 54 M C 2.006 178.211 176.300 -0.159 0.000 1.067 54 M CA 1.340 56.553 55.300 -0.145 0.000 1.057 54 M CB 0.012 32.529 32.600 -0.137 0.000 1.397 54 M HN 0.248 nan 8.290 nan 0.000 0.499 55 S N -0.844 114.737 115.700 -0.199 0.000 2.545 55 S HA 0.030 4.493 4.470 -0.013 0.000 0.232 55 S C 1.490 176.017 174.600 -0.122 0.000 1.070 55 S CA 0.011 58.086 58.200 -0.210 0.000 0.923 55 S CB 0.091 63.069 63.200 -0.368 0.000 0.806 55 S HN 0.645 nan 8.310 nan 0.000 0.506 56 Q N 0.702 120.445 119.800 -0.095 0.000 2.224 56 Q HA 0.041 4.374 4.340 -0.013 0.000 0.203 56 Q C 2.154 178.156 176.000 0.003 0.000 0.970 56 Q CA 1.172 56.952 55.803 -0.039 0.000 0.865 56 Q CB -0.485 28.239 28.738 -0.023 0.000 0.922 56 Q HN 0.650 nan 8.270 nan 0.000 0.445 57 G N 1.921 110.705 108.800 -0.026 0.000 2.480 57 G HA2 -0.294 3.659 3.960 -0.013 0.000 0.216 57 G HA3 -0.294 3.659 3.960 -0.013 0.000 0.216 57 G C 1.259 176.166 174.900 0.012 0.000 1.200 57 G CA 0.876 45.969 45.100 -0.012 0.000 0.782 57 G HN 0.203 nan 8.290 nan 0.000 0.554 58 K N 0.200 120.585 120.400 -0.026 0.000 2.103 58 K HA -0.072 4.240 4.320 -0.013 0.000 0.207 58 K C 2.726 179.322 176.600 -0.007 0.000 1.048 58 K CA 1.141 57.414 56.287 -0.023 0.000 0.930 58 K CB -0.127 32.346 32.500 -0.045 0.000 0.716 58 K HN 0.225 nan 8.250 nan 0.000 0.444 59 R N -0.456 120.039 120.500 -0.009 0.000 2.081 59 R HA -0.126 4.207 4.340 -0.013 0.000 0.235 59 R C 2.381 178.679 176.300 -0.003 0.000 1.131 59 R CA 1.265 57.355 56.100 -0.017 0.000 0.960 59 R CB -0.476 29.807 30.300 -0.029 0.000 0.856 59 R HN 0.324 nan 8.270 nan 0.000 0.436 60 H N 1.001 120.044 119.070 -0.044 0.000 2.267 60 H HA -0.097 4.451 4.556 -0.013 0.000 0.297 60 H C 1.889 177.192 175.328 -0.042 0.000 1.080 60 H CA 1.574 57.599 56.048 -0.038 0.000 1.278 60 H CB 0.062 29.806 29.762 -0.030 0.000 1.365 60 H HN 0.003 nan 8.280 nan 0.000 0.489 61 L N 1.571 122.885 121.223 0.151 0.000 2.263 61 L HA -0.159 4.174 4.340 -0.013 0.000 0.216 61 L C 2.454 179.328 176.870 0.006 0.000 1.111 61 L CA 1.250 56.130 54.840 0.066 0.000 0.773 61 L CB -0.863 41.211 42.059 0.026 0.000 0.906 61 L HN 0.284 nan 8.230 nan 0.000 0.439 62 E N -0.862 119.330 120.200 -0.013 0.000 2.028 62 E HA -0.160 4.183 4.350 -0.013 0.000 0.190 62 E C 2.135 178.692 176.600 -0.072 0.000 0.984 62 E CA 0.621 56.996 56.400 -0.042 0.000 0.800 62 E CB -0.016 29.658 29.700 -0.043 0.000 0.758 62 E HN 0.429 nan 8.360 nan 0.000 0.448 63 Q N 0.729 120.474 119.800 -0.092 0.000 1.985 63 Q HA -0.177 4.156 4.340 -0.013 0.000 0.207 63 Q C 2.399 178.321 176.000 -0.129 0.000 0.996 63 Q CA 0.850 56.578 55.803 -0.125 0.000 0.851 63 Q CB -1.036 27.587 28.738 -0.191 0.000 0.921 63 Q HN 0.215 nan 8.270 nan 0.000 0.418 64 L N 1.102 122.279 121.223 -0.076 0.000 1.997 64 L HA -0.262 4.070 4.340 -0.013 0.000 0.227 64 L C 2.373 179.136 176.870 -0.179 0.000 1.087 64 L CA 2.327 57.126 54.840 -0.069 0.000 0.797 64 L CB -0.501 41.570 42.059 0.021 0.000 0.902 64 L HN 0.218 nan 8.230 nan 0.000 0.441 65 R N -1.663 118.754 120.500 -0.139 0.000 2.316 65 R HA -0.068 4.264 4.340 -0.013 0.000 0.202 65 R C 1.049 177.202 176.300 -0.246 0.000 1.029 65 R CA 1.379 57.386 56.100 -0.156 0.000 1.018 65 R CB -0.119 30.142 30.300 -0.065 0.000 0.888 65 R HN 0.725 nan 8.270 nan 0.000 0.471 66 T N -4.782 109.595 114.554 -0.294 0.000 3.130 66 T HA 0.097 4.440 4.350 -0.013 0.000 0.288 66 T C 0.889 175.469 174.700 -0.201 0.000 0.936 66 T CA 0.180 62.156 62.100 -0.207 0.000 0.897 66 T CB 0.590 69.412 68.868 -0.076 0.000 1.178 66 T HN 0.041 nan 8.240 nan 0.000 0.543 67 V N -1.370 118.355 119.914 -0.316 0.000 3.177 67 V HA 0.518 4.630 4.120 -0.013 0.000 0.219 67 V C 1.997 178.040 176.094 -0.085 0.000 1.344 67 V CA 0.159 62.385 62.300 -0.124 0.000 1.324 67 V CB -0.145 31.635 31.823 -0.071 0.000 1.165 67 V HN 0.160 nan 8.190 nan 0.000 0.510 68 K N -0.909 119.389 120.400 -0.169 0.000 2.098 68 K HA 0.122 4.435 4.320 -0.013 0.000 0.203 68 K C 1.078 177.724 176.600 0.077 0.000 1.051 68 K CA 1.351 57.625 56.287 -0.021 0.000 0.957 68 K CB -0.156 32.327 32.500 -0.029 0.000 0.738 68 K HN 0.720 nan 8.250 nan 0.000 0.447 69 H N -0.363 118.709 119.070 0.004 0.000 3.631 69 H HA -0.194 4.354 4.556 -0.014 0.000 0.202 69 H C -0.153 175.179 175.328 0.007 0.000 1.029 69 H CA 1.556 57.606 56.048 0.005 0.000 1.208 69 H CB -1.087 28.675 29.762 -0.000 0.000 1.124 69 H HN 0.270 nan 8.280 nan 0.000 0.329 70 R N -0.590 119.960 120.500 0.083 0.000 2.668 70 R HA 0.477 4.810 4.340 -0.013 0.000 0.272 70 R C -3.449 172.873 176.300 0.037 0.000 1.019 70 R CA -1.954 54.179 56.100 0.055 0.000 0.894 70 R CB 2.290 32.620 30.300 0.051 0.000 1.228 70 R HN -0.116 nan 8.270 nan 0.000 0.460 71 P HA 0.065 nan 4.420 nan 0.000 0.275 71 P C 0.245 177.559 177.300 0.023 0.000 1.270 71 P CA -0.101 63.015 63.100 0.028 0.000 0.791 71 P CB 0.554 32.265 31.700 0.018 0.000 1.089 72 A N -0.403 122.429 122.820 0.021 0.000 2.119 72 A HA -0.074 4.239 4.320 -0.013 0.000 0.216 72 A C 1.948 179.530 177.584 -0.005 0.000 1.152 72 A CA 0.777 52.823 52.037 0.014 0.000 0.708 72 A CB -1.177 17.834 19.000 0.019 0.000 0.805 72 A HN 0.421 nan 8.150 nan 0.000 0.460 73 L N -0.168 121.050 121.223 -0.008 0.000 2.034 73 L HA 0.008 4.340 4.340 -0.013 0.000 0.203 73 L C 2.276 179.138 176.870 -0.015 0.000 1.074 73 L CA 1.569 56.400 54.840 -0.016 0.000 0.748 73 L CB -0.618 41.430 42.059 -0.018 0.000 0.905 73 L HN 0.384 nan 8.230 nan 0.000 0.439 74 L N -0.540 120.679 121.223 -0.008 0.000 2.012 74 L HA -0.263 4.069 4.340 -0.013 0.000 0.210 74 L C 2.516 179.380 176.870 -0.010 0.000 1.073 74 L CA 1.965 56.802 54.840 -0.006 0.000 0.748 74 L CB -0.756 41.305 42.059 0.003 0.000 0.891 74 L HN 0.435 nan 8.230 nan 0.000 0.431 75 E N 0.144 120.339 120.200 -0.007 0.000 2.265 75 E HA -0.240 4.102 4.350 -0.013 0.000 0.196 75 E C 2.097 178.678 176.600 -0.031 0.000 0.996 75 E CA 0.600 56.992 56.400 -0.014 0.000 0.832 75 E CB 0.125 29.821 29.700 -0.005 0.000 0.756 75 E HN 0.271 nan 8.360 nan 0.000 0.491 76 L N 1.059 122.262 121.223 -0.034 0.000 2.049 76 L HA -0.084 4.249 4.340 -0.013 0.000 0.203 76 L C 1.798 178.632 176.870 -0.061 0.000 1.074 76 L CA 1.705 56.513 54.840 -0.054 0.000 0.749 76 L CB -0.374 41.653 42.059 -0.054 0.000 0.907 76 L HN 0.063 nan 8.230 nan 0.000 0.439 77 E N -0.304 119.872 120.200 -0.039 0.000 2.113 77 E HA -0.366 3.977 4.350 -0.013 0.000 0.210 77 E C 2.022 178.600 176.600 -0.038 0.000 1.040 77 E CA 2.051 58.437 56.400 -0.023 0.000 0.847 77 E CB -0.263 29.434 29.700 -0.005 0.000 0.755 77 E HN 0.667 nan 8.360 nan 0.000 0.459 78 E N 1.063 121.235 120.200 -0.046 0.000 2.028 78 E HA -0.214 4.129 4.350 -0.013 0.000 0.191 78 E C 1.916 178.448 176.600 -0.113 0.000 0.988 78 E CA 1.196 57.553 56.400 -0.071 0.000 0.799 78 E CB 0.065 29.735 29.700 -0.050 0.000 0.755 78 E HN 0.084 nan 8.360 nan 0.000 0.447 79 K N 0.230 120.571 120.400 -0.099 0.000 2.211 79 K HA -0.118 4.195 4.320 -0.013 0.000 0.204 79 K C 2.188 178.691 176.600 -0.161 0.000 1.047 79 K CA 1.002 57.219 56.287 -0.116 0.000 0.935 79 K CB -0.008 32.436 32.500 -0.094 0.000 0.728 79 K HN 0.243 nan 8.250 nan 0.000 0.452 80 L N -0.254 120.870 121.223 -0.166 0.000 2.102 80 L HA -0.052 4.280 4.340 -0.013 0.000 0.202 80 L C 2.489 179.182 176.870 -0.295 0.000 1.076 80 L CA 0.854 55.562 54.840 -0.221 0.000 0.761 80 L CB -0.573 41.374 42.059 -0.186 0.000 0.921 80 L HN 0.201 nan 8.230 nan 0.000 0.444 81 A N 0.480 123.174 122.820 -0.210 0.000 1.828 81 A HA -0.255 4.058 4.320 -0.013 0.000 0.215 81 A C 2.147 179.355 177.584 -0.627 0.000 1.203 81 A CA 1.792 53.701 52.037 -0.214 0.000 0.614 81 A CB -0.563 18.436 19.000 -0.001 0.000 0.844 81 A HN 0.163 nan 8.150 nan 0.000 0.445 82 K N 0.049 120.054 120.400 -0.659 0.000 2.207 82 K HA -0.187 4.126 4.320 -0.013 0.000 0.208 82 K C 1.943 178.363 176.600 -0.300 0.000 1.046 82 K CA 1.586 57.551 56.287 -0.537 0.000 0.929 82 K CB -0.609 31.734 32.500 -0.262 0.000 0.720 82 K HN 0.519 nan 8.250 nan 0.000 0.463 83 A N -0.022 122.614 122.820 -0.306 0.000 1.897 83 A HA -0.061 4.251 4.320 -0.013 0.000 0.215 83 A C 2.096 179.471 177.584 -0.349 0.000 1.181 83 A CA 1.161 53.034 52.037 -0.273 0.000 0.620 83 A CB -0.414 18.425 19.000 -0.267 0.000 0.821 83 A HN 0.214 nan 8.150 nan 0.000 0.443 84 L N -1.365 119.580 121.223 -0.464 0.000 2.109 84 L HA -0.137 4.195 4.340 -0.013 0.000 0.207 84 L C 2.418 179.231 176.870 -0.094 0.000 1.086 84 L CA 1.084 55.576 54.840 -0.580 0.000 0.760 84 L CB -0.847 40.489 42.059 -1.205 0.000 0.910 84 L HN 0.534 nan 8.230 nan 0.000 0.437 85 H N -0.416 118.579 119.070 -0.124 0.000 2.431 85 H HA -0.200 4.346 4.556 -0.017 0.000 0.297 85 H C 2.198 177.493 175.328 -0.056 0.000 1.115 85 H CA 0.888 56.938 56.048 0.004 0.000 1.277 85 H CB 0.202 29.980 29.762 0.026 0.000 1.372 85 H HN 0.407 nan 8.280 nan 0.000 0.516 86 Q N 0.436 120.235 119.800 -0.003 0.000 2.119 86 Q HA -0.093 4.239 4.340 -0.013 0.000 0.201 86 Q C 1.767 177.696 176.000 -0.118 0.000 0.972 86 Q CA 0.930 56.692 55.803 -0.069 0.000 0.847 86 Q CB -0.000 28.669 28.738 -0.115 0.000 0.903 86 Q HN 0.574 nan 8.270 nan 0.000 0.433 87 Q N -0.649 119.021 119.800 -0.217 0.000 2.280 87 Q HA 0.198 4.530 4.340 -0.013 0.000 0.202 87 Q C 0.501 176.463 176.000 -0.063 0.000 0.903 87 Q CA 0.544 56.177 55.803 -0.283 0.000 0.948 87 Q CB 0.535 28.742 28.738 -0.885 0.000 1.058 87 Q HN 0.516 nan 8.270 nan 0.000 0.493 88 G N 1.000 109.800 108.800 -0.000 0.000 2.160 88 G HA2 -0.260 3.692 3.960 -0.013 0.000 0.244 88 G HA3 -0.260 3.692 3.960 -0.013 0.000 0.244 88 G C -0.325 174.566 174.900 -0.015 0.000 1.022 88 G CA -0.325 44.755 45.100 -0.032 0.000 0.741 88 G HN 0.227 nan 8.290 nan 0.000 0.508 89 F N -0.538 119.392 119.950 -0.034 0.000 2.389 89 F HA 0.548 5.065 4.527 -0.016 0.000 0.337 89 F C 0.909 176.808 175.800 0.165 0.000 1.112 89 F CA -0.669 57.407 58.000 0.125 0.000 1.192 89 F CB 1.632 40.759 39.000 0.211 0.000 1.185 89 F HN -0.019 nan 8.300 nan 0.000 0.552 90 V N 3.169 123.270 119.914 0.312 0.000 2.328 90 V HA 0.233 4.345 4.120 -0.013 0.000 0.278 90 V C -0.124 176.012 176.094 0.070 0.000 1.021 90 V CA -0.928 61.464 62.300 0.154 0.000 0.838 90 V CB 1.045 32.961 31.823 0.154 0.000 0.999 90 V HN 0.671 nan 8.190 nan 0.000 0.447 91 Q N 3.400 123.094 119.800 -0.177 0.000 2.304 91 Q HA 0.515 4.847 4.340 -0.013 0.000 0.260 91 Q C -0.372 175.435 176.000 -0.321 0.000 0.965 91 Q CA -0.274 55.106 55.803 -0.706 0.000 0.898 91 Q CB 1.709 29.950 28.738 -0.828 0.000 1.196 91 Q HN 0.802 nan 8.270 nan 0.000 0.402 92 V N 0.845 120.577 119.914 -0.304 0.000 3.177 92 V HA 0.748 4.860 4.120 -0.013 0.000 0.319 92 V C -0.683 175.315 176.094 -0.159 0.000 1.125 92 V CA -0.735 61.468 62.300 -0.161 0.000 1.029 92 V CB 2.127 33.883 31.823 -0.111 0.000 1.119 92 V HN 0.500 nan 8.190 nan 0.000 0.452 93 V N 1.997 121.849 119.914 -0.103 0.000 2.454 93 V HA 0.400 4.512 4.120 -0.013 0.000 0.267 93 V C 0.337 176.391 176.094 -0.067 0.000 0.993 93 V CA 0.274 62.523 62.300 -0.085 0.000 0.836 93 V CB 0.816 32.600 31.823 -0.064 0.000 1.055 93 V HN 1.245 nan 8.190 nan 0.000 0.452 94 T N 2.704 117.214 114.554 -0.073 0.000 2.882 94 T HA 0.584 4.927 4.350 -0.013 0.000 0.287 94 T C -2.177 172.496 174.700 -0.046 0.000 1.014 94 T CA -1.621 60.443 62.100 -0.059 0.000 1.049 94 T CB 1.552 70.377 68.868 -0.072 0.000 1.001 94 T HN 0.402 nan 8.240 nan 0.000 0.525 95 P HA 0.155 nan 4.420 nan 0.000 0.272 95 P C 0.963 178.249 177.300 -0.023 0.000 1.230 95 P CA -0.336 62.749 63.100 -0.026 0.000 0.788 95 P CB 0.682 32.369 31.700 -0.021 0.000 0.949 96 T N -1.893 112.654 114.554 -0.012 0.000 3.067 96 T HA 0.146 4.489 4.350 -0.013 0.000 0.257 96 T C 0.888 175.568 174.700 -0.032 0.000 1.105 96 T CA 0.231 62.337 62.100 0.011 0.000 1.104 96 T CB -0.396 68.519 68.868 0.079 0.000 0.925 96 T HN 0.268 nan 8.240 nan 0.000 0.498 97 I N 3.616 124.156 120.570 -0.049 0.000 2.297 97 I HA 0.420 4.582 4.170 -0.013 0.000 0.291 97 I C 0.469 176.559 176.117 -0.046 0.000 1.033 97 I CA -1.133 60.126 61.300 -0.069 0.000 1.253 97 I CB 0.881 38.843 38.000 -0.063 0.000 1.396 97 I HN 0.343 nan 8.210 nan 0.000 0.476 98 I N 3.111 123.644 120.570 -0.060 0.000 3.830 98 I HA 0.714 4.877 4.170 -0.013 0.000 0.272 98 I C 0.214 176.321 176.117 -0.016 0.000 1.333 98 I CA -0.485 60.799 61.300 -0.027 0.000 1.006 98 I CB 1.869 39.855 38.000 -0.023 0.000 1.472 98 I HN 0.480 nan 8.210 nan 0.000 0.604 99 T N -2.309 112.260 114.554 0.026 0.000 2.930 99 T HA 0.340 4.682 4.350 -0.013 0.000 0.290 99 T C 0.479 175.257 174.700 0.130 0.000 1.052 99 T CA -0.781 61.364 62.100 0.075 0.000 1.017 99 T CB 2.194 71.107 68.868 0.075 0.000 1.137 99 T HN 0.823 nan 8.240 nan 0.000 0.511 100 K N 0.719 121.269 120.400 0.250 0.000 2.009 100 K HA -0.176 4.137 4.320 -0.013 0.000 0.210 100 K C 2.451 179.189 176.600 0.230 0.000 1.049 100 K CA 2.014 58.525 56.287 0.372 0.000 0.929 100 K CB -0.666 32.044 32.500 0.349 0.000 0.714 100 K HN 0.699 nan 8.250 nan 0.000 0.440 101 S N 0.519 116.304 115.700 0.143 0.000 2.401 101 S HA -0.323 4.139 4.470 -0.013 0.000 0.236 101 S C 2.069 176.696 174.600 0.045 0.000 1.058 101 S CA 2.262 60.505 58.200 0.071 0.000 1.151 101 S CB -0.799 62.424 63.200 0.040 0.000 1.049 101 S HN 0.472 nan 8.310 nan 0.000 0.432 102 A N 1.732 124.591 122.820 0.065 0.000 1.865 102 A HA 0.021 4.333 4.320 -0.013 0.000 0.217 102 A C 2.512 180.175 177.584 0.132 0.000 1.191 102 A CA 1.755 53.845 52.037 0.088 0.000 0.623 102 A CB -1.113 17.978 19.000 0.152 0.000 0.826 102 A HN 0.626 nan 8.150 nan 0.000 0.444 103 L N -0.855 120.457 121.223 0.148 0.000 1.990 103 L HA -0.299 4.034 4.340 -0.013 0.000 0.213 103 L C 3.155 180.146 176.870 0.202 0.000 1.072 103 L CA 1.381 56.328 54.840 0.178 0.000 0.755 103 L CB -0.636 41.538 42.059 0.191 0.000 0.889 103 L HN 0.492 nan 8.230 nan 0.000 0.432 104 A N 0.100 123.036 122.820 0.194 0.000 1.940 104 A HA -0.313 4.000 4.320 -0.013 0.000 0.221 104 A C 2.163 179.784 177.584 0.062 0.000 1.190 104 A CA 2.336 54.457 52.037 0.140 0.000 0.647 104 A CB -0.584 18.467 19.000 0.085 0.000 0.821 104 A HN 0.447 nan 8.150 nan 0.000 0.457 105 K N -0.856 119.526 120.400 -0.029 0.000 2.442 105 K HA -0.009 4.304 4.320 -0.013 0.000 0.198 105 K C 0.688 177.337 176.600 0.082 0.000 1.044 105 K CA 0.841 57.005 56.287 -0.205 0.000 0.948 105 K CB -0.161 31.862 32.500 -0.794 0.000 0.762 105 K HN 0.468 nan 8.250 nan 0.000 0.472 106 M N 1.173 120.899 119.600 0.209 0.000 2.854 106 M HA 0.050 4.522 4.480 -0.013 0.000 0.251 106 M C -0.309 176.091 176.300 0.168 0.000 1.301 106 M CA 0.448 55.878 55.300 0.218 0.000 1.059 106 M CB -0.529 32.172 32.600 0.168 0.000 1.419 106 M HN -0.000 nan 8.290 nan 0.000 0.467 107 T N 0.959 115.602 114.554 0.147 0.000 3.479 107 T HA -0.204 4.138 4.350 -0.013 0.000 0.396 107 T C 1.083 175.804 174.700 0.035 0.000 0.768 107 T CA 0.689 62.846 62.100 0.094 0.000 1.954 107 T CB -1.474 67.471 68.868 0.128 0.000 1.731 107 T HN 0.562 nan 8.240 nan 0.000 0.661 108 I N 0.434 121.084 120.570 0.133 0.000 2.558 108 I HA 0.390 4.553 4.170 -0.013 0.000 0.229 108 I C 1.463 177.716 176.117 0.227 0.000 1.060 108 I CA 1.548 63.004 61.300 0.261 0.000 1.396 108 I CB -0.277 37.993 38.000 0.450 0.000 1.207 108 I HN 0.787 nan 8.210 nan 0.000 0.423 109 G N 0.560 109.478 108.800 0.197 0.000 2.730 109 G HA2 -0.261 3.692 3.960 -0.013 0.000 0.686 109 G HA3 -0.261 3.692 3.960 -0.013 0.000 0.686 109 G C 0.072 174.712 174.900 -0.432 0.000 1.343 109 G CA 0.084 45.146 45.100 -0.064 0.000 0.826 109 G HN 0.541 nan 8.290 nan 0.000 0.582 110 E N -0.124 119.630 120.200 -0.743 0.000 2.515 110 E HA -0.057 4.286 4.350 -0.013 0.000 0.201 110 E C 1.794 178.165 176.600 -0.383 0.000 1.071 110 E CA 1.366 57.136 56.400 -1.049 0.000 0.880 110 E CB 0.084 29.403 29.700 -0.636 0.000 0.828 110 E HN 0.558 nan 8.360 nan 0.000 0.540 111 D N -1.767 118.541 120.400 -0.153 0.000 2.626 111 D HA -0.114 4.519 4.640 -0.013 0.000 0.274 111 D C 0.671 177.042 176.300 0.119 0.000 1.045 111 D CA -0.218 53.781 54.000 -0.002 0.000 0.925 111 D CB -0.639 40.158 40.800 -0.006 0.000 1.260 111 D HN 0.063 nan 8.370 nan 0.000 0.490 112 H N 4.438 123.542 119.070 0.058 0.000 3.195 112 H HA -0.001 4.547 4.556 -0.013 0.000 0.302 112 H C -1.486 173.926 175.328 0.140 0.000 0.950 112 H CA -0.816 55.294 56.048 0.103 0.000 1.398 112 H CB 0.817 30.657 29.762 0.131 0.000 1.377 112 H HN -0.067 nan 8.280 nan 0.000 0.572 113 P HA -0.142 nan 4.420 nan 0.000 0.240 113 P C 0.438 177.588 177.300 -0.249 0.000 1.186 113 P CA 0.715 63.721 63.100 -0.157 0.000 0.755 113 P CB 0.243 31.878 31.700 -0.109 0.000 0.870 114 L N -3.322 117.644 121.223 -0.430 0.000 2.638 114 L HA 0.264 4.596 4.340 -0.013 0.000 0.232 114 L C 1.861 178.729 176.870 -0.003 0.000 1.099 114 L CA 0.415 55.112 54.840 -0.237 0.000 0.883 114 L CB -0.943 40.945 42.059 -0.286 0.000 1.136 114 L HN -0.172 nan 8.230 nan 0.000 0.492 115 F N 0.095 120.046 119.950 0.002 0.000 2.771 115 F HA -0.098 4.422 4.527 -0.012 0.000 0.299 115 F C 2.134 178.037 175.800 0.171 0.000 1.177 115 F CA 0.970 59.065 58.000 0.157 0.000 1.450 115 F CB 0.204 39.308 39.000 0.172 0.000 1.114 115 F HN 0.182 nan 8.300 nan 0.000 0.587 116 S N -2.136 113.661 115.700 0.161 0.000 2.578 116 S HA 0.080 4.543 4.470 -0.013 0.000 0.228 116 S C 1.317 175.899 174.600 -0.030 0.000 1.022 116 S CA -0.376 57.884 58.200 0.101 0.000 0.967 116 S CB -0.117 63.135 63.200 0.088 0.000 0.914 116 S HN 0.441 nan 8.310 nan 0.000 0.515 117 Q N 1.196 120.936 119.800 -0.100 0.000 2.403 117 Q HA 0.211 4.544 4.340 -0.013 0.000 0.203 117 Q C -0.222 175.541 176.000 -0.394 0.000 0.932 117 Q CA 0.264 55.950 55.803 -0.194 0.000 0.945 117 Q CB 0.430 29.083 28.738 -0.141 0.000 1.045 117 Q HN 0.505 nan 8.270 nan 0.000 0.511 118 V N 0.251 119.911 119.914 -0.424 0.000 2.630 118 V HA 0.329 4.441 4.120 -0.013 0.000 0.305 118 V C -0.431 175.253 176.094 -0.683 0.000 1.046 118 V CA -0.904 61.004 62.300 -0.653 0.000 0.934 118 V CB 0.979 32.342 31.823 -0.767 0.000 1.003 118 V HN -0.014 nan 8.190 nan 0.000 0.451 119 F N 1.551 121.316 119.950 -0.308 0.000 2.375 119 F HA 0.428 4.948 4.527 -0.013 0.000 0.362 119 F C -0.051 175.569 175.800 -0.299 0.000 1.129 119 F CA -0.594 57.282 58.000 -0.206 0.000 1.154 119 F CB 0.240 39.145 39.000 -0.159 0.000 1.205 119 F HN 0.453 nan 8.300 nan 0.000 0.513 120 W N 4.642 125.968 121.300 0.043 0.000 2.287 120 W HA 0.356 5.009 4.660 -0.011 0.000 0.313 120 W C 0.832 177.351 176.519 -0.001 0.000 1.267 120 W CA -0.585 56.750 57.345 -0.017 0.000 1.201 120 W CB 0.742 30.174 29.460 -0.046 0.000 1.196 120 W HN 0.506 nan 8.180 nan 0.000 0.536 121 L N 2.591 123.940 121.223 0.210 0.000 2.446 121 L HA 0.034 4.366 4.340 -0.013 0.000 0.219 121 L C 0.031 176.981 176.870 0.132 0.000 1.116 121 L CA 0.657 55.566 54.840 0.115 0.000 0.844 121 L CB -0.579 41.505 42.059 0.043 0.000 0.970 121 L HN 0.574 nan 8.230 nan 0.000 0.457 122 D N -3.934 116.587 120.400 0.202 0.000 3.031 122 D HA -0.057 4.575 4.640 -0.013 0.000 0.335 122 D C 0.779 177.146 176.300 0.111 0.000 1.406 122 D CA 0.040 54.113 54.000 0.123 0.000 0.752 122 D CB -0.351 40.495 40.800 0.076 0.000 1.335 122 D HN -0.130 nan 8.370 nan 0.000 0.461 123 G N 0.287 109.110 108.800 0.038 0.000 2.703 123 G HA2 -0.353 3.599 3.960 -0.013 0.000 0.222 123 G HA3 -0.353 3.599 3.960 -0.013 0.000 0.222 123 G C 1.075 175.986 174.900 0.017 0.000 1.183 123 G CA 1.989 47.084 45.100 -0.008 0.000 0.775 123 G HN 0.575 nan 8.290 nan 0.000 0.615 124 K N -0.881 119.590 120.400 0.118 0.000 2.464 124 K HA 0.207 4.519 4.320 -0.013 0.000 0.206 124 K C 0.652 177.428 176.600 0.293 0.000 1.186 124 K CA -0.122 56.275 56.287 0.185 0.000 0.990 124 K CB 0.885 33.449 32.500 0.108 0.000 1.003 124 K HN 0.157 nan 8.250 nan 0.000 0.562 125 K N 0.805 121.353 120.400 0.248 0.000 2.168 125 K HA 0.510 4.822 4.320 -0.013 0.000 0.239 125 K C -0.244 176.426 176.600 0.116 0.000 0.999 125 K CA -0.686 55.692 56.287 0.152 0.000 0.900 125 K CB 1.743 34.282 32.500 0.066 0.000 1.111 125 K HN 0.202 nan 8.250 nan 0.000 0.452 126 C N -1.691 117.531 119.300 -0.129 0.000 3.165 126 C HA 0.389 4.841 4.460 -0.013 0.000 0.345 126 C C -1.605 173.193 174.990 -0.320 0.000 1.367 126 C CA -1.324 57.478 59.018 -0.360 0.000 1.205 126 C CB -0.435 26.657 27.740 -1.079 0.000 1.447 126 C HN 0.733 nan 8.230 nan 0.000 0.451 127 L N 2.416 123.435 121.223 -0.340 0.000 2.305 127 L HA 0.501 4.834 4.340 -0.013 0.000 0.281 127 L C 1.093 177.862 176.870 -0.167 0.000 1.085 127 L CA -0.354 54.316 54.840 -0.283 0.000 0.813 127 L CB 0.795 42.575 42.059 -0.465 0.000 1.157 127 L HN 0.862 nan 8.230 nan 0.000 0.436 128 R N 4.110 124.578 120.500 -0.054 0.000 2.507 128 R HA 0.056 4.388 4.340 -0.013 0.000 0.341 128 R C -1.979 174.334 176.300 0.021 0.000 0.960 128 R CA -0.971 55.112 56.100 -0.027 0.000 1.032 128 R CB -0.085 30.207 30.300 -0.014 0.000 0.933 128 R HN 0.385 nan 8.270 nan 0.000 0.418 129 P HA -0.151 nan 4.420 nan 0.000 0.220 129 P C -0.180 177.142 177.300 0.037 0.000 1.148 129 P CA 1.358 64.467 63.100 0.014 0.000 0.803 129 P CB 0.292 31.974 31.700 -0.030 0.000 0.782 130 M N -2.814 116.783 119.600 -0.006 0.000 3.163 130 M HA 0.329 4.802 4.480 -0.013 0.000 0.287 130 M C 0.920 177.180 176.300 -0.066 0.000 1.323 130 M CA -0.704 54.586 55.300 -0.016 0.000 0.760 130 M CB 1.081 33.682 32.600 0.003 0.000 1.770 130 M HN -0.422 nan 8.290 nan 0.000 0.431 131 L N 0.040 121.216 121.223 -0.080 0.000 2.609 131 L HA 0.317 4.650 4.340 -0.013 0.000 0.230 131 L C 2.258 179.021 176.870 -0.178 0.000 1.087 131 L CA 0.491 55.262 54.840 -0.115 0.000 0.874 131 L CB -0.179 41.822 42.059 -0.095 0.000 1.114 131 L HN 1.000 nan 8.230 nan 0.000 0.488 132 A N 1.880 124.590 122.820 -0.184 0.000 1.869 132 A HA -0.168 4.145 4.320 -0.013 0.000 0.218 132 A C -0.595 176.760 177.584 -0.382 0.000 1.203 132 A CA 1.952 53.835 52.037 -0.256 0.000 0.638 132 A CB -1.912 16.957 19.000 -0.218 0.000 0.831 132 A HN 0.270 nan 8.150 nan 0.000 0.450 133 P HA 0.043 nan 4.420 nan 0.000 0.247 133 P C 0.120 177.262 177.300 -0.264 0.000 1.225 133 P CA 0.819 63.633 63.100 -0.477 0.000 0.768 133 P CB -0.012 31.688 31.700 0.000 0.000 1.020 134 N N -1.472 117.079 118.700 -0.248 0.000 2.397 134 N HA 0.159 4.892 4.740 -0.013 0.000 0.190 134 N C 1.388 176.756 175.510 -0.238 0.000 1.099 134 N CA 0.382 53.333 53.050 -0.165 0.000 0.876 134 N CB -0.231 38.181 38.487 -0.124 0.000 1.143 134 N HN 0.068 nan 8.380 nan 0.000 0.468 135 L N -0.940 120.052 121.223 -0.385 0.000 2.168 135 L HA 0.056 4.388 4.340 -0.013 0.000 0.203 135 L C 1.537 177.909 176.870 -0.830 0.000 1.078 135 L CA 0.787 55.289 54.840 -0.564 0.000 0.780 135 L CB -0.615 41.042 42.059 -0.669 0.000 0.939 135 L HN 0.096 nan 8.230 nan 0.000 0.451 136 Y N 1.100 120.764 120.300 -1.061 0.000 2.151 136 Y HA -0.297 4.246 4.550 -0.012 0.000 0.284 136 Y C 2.911 178.577 175.900 -0.390 0.000 1.166 136 Y CA 2.173 59.669 58.100 -1.007 0.000 1.163 136 Y CB -0.607 36.767 38.460 -1.809 0.000 0.974 136 Y HN 0.116 nan 8.280 nan 0.000 0.511 137 T N 0.343 114.803 114.554 -0.157 0.000 2.614 137 T HA -0.182 4.161 4.350 -0.013 0.000 0.263 137 T C 2.062 176.798 174.700 0.060 0.000 1.055 137 T CA 1.416 63.588 62.100 0.120 0.000 1.162 137 T CB -0.647 68.300 68.868 0.131 0.000 0.863 137 T HN 0.194 nan 8.240 nan 0.000 0.414 138 L N -0.511 120.693 121.223 -0.032 0.000 2.089 138 L HA -0.207 4.126 4.340 -0.013 0.000 0.213 138 L C 2.526 179.432 176.870 0.060 0.000 1.079 138 L CA 1.585 56.410 54.840 -0.025 0.000 0.758 138 L CB -0.637 41.380 42.059 -0.070 0.000 0.891 138 L HN 0.440 nan 8.230 nan 0.000 0.433 139 W N 0.795 122.000 121.300 -0.158 0.000 2.301 139 W HA -0.287 4.364 4.660 -0.015 0.000 0.325 139 W C 2.856 179.307 176.519 -0.114 0.000 1.250 139 W CA 1.901 59.142 57.345 -0.174 0.000 1.261 139 W CB -1.049 28.240 29.460 -0.285 0.000 1.157 139 W HN 0.186 nan 8.180 nan 0.000 0.473 140 R N 0.643 121.257 120.500 0.190 0.000 2.189 140 R HA -0.270 4.062 4.340 -0.013 0.000 0.252 140 R C 2.000 178.320 176.300 0.033 0.000 1.134 140 R CA 2.683 58.854 56.100 0.118 0.000 0.954 140 R CB -0.715 29.671 30.300 0.144 0.000 0.890 140 R HN 0.155 nan 8.270 nan 0.000 0.443 141 E N 0.393 120.585 120.200 -0.014 0.000 2.021 141 E HA -0.108 4.235 4.350 -0.013 0.000 0.189 141 E C 2.292 178.794 176.600 -0.163 0.000 0.980 141 E CA 1.419 57.770 56.400 -0.082 0.000 0.803 141 E CB -0.477 29.154 29.700 -0.115 0.000 0.766 141 E HN 0.435 nan 8.360 nan 0.000 0.449 142 L N 1.695 122.765 121.223 -0.255 0.000 2.129 142 L HA -0.188 4.145 4.340 -0.013 0.000 0.212 142 L C 2.673 179.438 176.870 -0.174 0.000 1.087 142 L CA 1.259 55.846 54.840 -0.423 0.000 0.757 142 L CB -0.684 41.097 42.059 -0.464 0.000 0.896 142 L HN 0.130 nan 8.230 nan 0.000 0.434 143 E N 1.202 121.340 120.200 -0.103 0.000 2.085 143 E HA -0.241 4.102 4.350 -0.013 0.000 0.194 143 E C 2.253 178.838 176.600 -0.024 0.000 0.994 143 E CA 1.499 57.859 56.400 -0.067 0.000 0.801 143 E CB 0.025 29.677 29.700 -0.080 0.000 0.743 143 E HN 0.470 nan 8.360 nan 0.000 0.453 144 R N -0.276 120.202 120.500 -0.037 0.000 2.070 144 R HA -0.031 4.301 4.340 -0.013 0.000 0.232 144 R C 2.683 178.978 176.300 -0.008 0.000 1.138 144 R CA 1.579 57.668 56.100 -0.018 0.000 0.936 144 R CB -0.239 30.044 30.300 -0.028 0.000 0.839 144 R HN 0.233 nan 8.270 nan 0.000 0.429 145 L N -1.232 119.951 121.223 -0.067 0.000 2.341 145 L HA 0.033 4.365 4.340 -0.013 0.000 0.214 145 L C 0.194 177.181 176.870 0.195 0.000 1.115 145 L CA 0.093 54.915 54.840 -0.030 0.000 0.820 145 L CB -0.039 41.904 42.059 -0.193 0.000 0.944 145 L HN 0.161 nan 8.230 nan 0.000 0.452 146 W N 0.286 121.574 121.300 -0.019 0.000 2.689 146 W HA 0.341 4.996 4.660 -0.009 0.000 0.340 146 W C -0.327 176.171 176.519 -0.035 0.000 1.060 146 W CA -1.915 55.413 57.345 -0.027 0.000 1.218 146 W CB 0.731 30.171 29.460 -0.033 0.000 1.410 146 W HN -0.209 nan 8.180 nan 0.000 0.528 147 D N 1.247 121.753 120.400 0.177 0.000 2.372 147 D HA 0.137 4.770 4.640 -0.013 0.000 0.243 147 D C -0.092 176.238 176.300 0.051 0.000 1.121 147 D CA 0.320 54.365 54.000 0.075 0.000 0.898 147 D CB 0.935 41.751 40.800 0.026 0.000 1.202 147 D HN -0.049 nan 8.370 nan 0.000 0.428 148 K N 2.557 122.970 120.400 0.022 0.000 2.237 148 K HA 0.284 4.597 4.320 -0.013 0.000 0.270 148 K C -1.931 174.660 176.600 -0.015 0.000 1.015 148 K CA -1.202 55.082 56.287 -0.005 0.000 0.949 148 K CB 0.376 32.865 32.500 -0.019 0.000 0.976 148 K HN 0.383 nan 8.250 nan 0.000 0.472 149 P HA 0.212 nan 4.420 nan 0.000 0.276 149 P C -0.768 176.507 177.300 -0.041 0.000 1.244 149 P CA -0.263 62.814 63.100 -0.039 0.000 0.801 149 P CB 0.769 32.447 31.700 -0.036 0.000 1.006 150 I N 2.073 122.619 120.570 -0.040 0.000 2.328 150 I HA 0.347 4.510 4.170 -0.013 0.000 0.287 150 I C 0.672 176.770 176.117 -0.030 0.000 1.012 150 I CA -0.676 60.637 61.300 0.022 0.000 1.195 150 I CB 1.099 39.147 38.000 0.081 0.000 1.350 150 I HN 0.132 nan 8.210 nan 0.000 0.464 151 R N 7.750 128.162 120.500 -0.147 0.000 2.246 151 R HA 0.669 5.002 4.340 -0.013 0.000 0.332 151 R C -0.729 175.484 176.300 -0.145 0.000 0.974 151 R CA -0.490 55.347 56.100 -0.438 0.000 0.837 151 R CB 1.410 31.049 30.300 -1.101 0.000 1.145 151 R HN 0.665 nan 8.270 nan 0.000 0.467 152 I N -0.142 120.532 120.570 0.173 0.000 2.686 152 I HA 0.682 4.844 4.170 -0.013 0.000 0.295 152 I C -0.906 175.558 176.117 0.578 0.000 1.114 152 I CA -1.244 60.285 61.300 0.381 0.000 1.038 152 I CB 1.867 40.017 38.000 0.250 0.000 1.238 152 I HN 0.385 nan 8.210 nan 0.000 0.420 153 F N 2.001 122.148 119.950 0.328 0.000 2.640 153 F HA 0.863 5.383 4.527 -0.013 0.000 0.324 153 F C -0.946 174.915 175.800 0.102 0.000 1.077 153 F CA -1.015 57.109 58.000 0.206 0.000 0.965 153 F CB 1.549 40.645 39.000 0.160 0.000 1.351 153 F HN 0.799 nan 8.300 nan 0.000 0.487 154 E N 1.494 121.694 120.200 -0.000 0.000 2.321 154 E HA 0.541 4.884 4.350 -0.013 0.000 0.278 154 E C -2.062 174.561 176.600 0.037 0.000 0.902 154 E CA -0.682 55.628 56.400 -0.150 0.000 0.758 154 E CB 2.211 31.832 29.700 -0.130 0.000 1.213 154 E HN 0.795 nan 8.360 nan 0.000 0.426 155 I N 3.895 124.476 120.570 0.017 0.000 2.328 155 I HA 0.595 4.757 4.170 -0.013 0.000 0.287 155 I C 0.179 176.281 176.117 -0.025 0.000 1.012 155 I CA -0.309 61.022 61.300 0.051 0.000 1.195 155 I CB 1.536 39.596 38.000 0.100 0.000 1.350 155 I HN 0.591 nan 8.210 nan 0.000 0.464 156 G N 3.095 111.860 108.800 -0.059 0.000 2.692 156 G HA2 0.377 4.330 3.960 -0.013 0.000 0.291 156 G HA3 0.377 4.330 3.960 -0.013 0.000 0.291 156 G C -1.056 173.729 174.900 -0.191 0.000 1.423 156 G CA -0.455 44.584 45.100 -0.102 0.000 0.843 156 G HN 0.269 nan 8.290 nan 0.000 0.486 157 T N 0.779 115.199 114.554 -0.224 0.000 2.799 157 T HA 0.370 4.713 4.350 -0.013 0.000 0.296 157 T C 0.274 174.601 174.700 -0.622 0.000 0.947 157 T CA 0.217 62.055 62.100 -0.437 0.000 1.141 157 T CB -0.331 68.295 68.868 -0.403 0.000 0.891 157 T HN 0.578 nan 8.240 nan 0.000 0.533 158 C N 3.445 122.161 119.300 -0.973 0.000 2.380 158 C HA 0.751 5.203 4.460 -0.013 0.000 0.393 158 C C -0.691 173.605 174.990 -1.156 0.000 1.284 158 C CA -1.003 57.441 59.018 -0.958 0.000 2.033 158 C CB 0.250 27.376 27.740 -1.023 0.000 2.165 158 C HN 0.822 nan 8.230 nan 0.000 0.540 159 Y N -0.374 119.797 120.300 -0.215 0.000 2.470 159 Y HA 0.651 5.194 4.550 -0.012 0.000 0.341 159 Y C 0.149 176.139 175.900 0.150 0.000 1.021 159 Y CA -0.620 57.536 58.100 0.094 0.000 1.025 159 Y CB 1.265 39.838 38.460 0.188 0.000 1.266 159 Y HN 0.519 nan 8.280 nan 0.000 0.448 160 R N 0.991 121.716 120.500 0.374 0.000 2.740 160 R HA 0.408 4.740 4.340 -0.013 0.000 0.273 160 R C 0.267 176.565 176.300 -0.004 0.000 0.998 160 R CA -0.997 55.142 56.100 0.065 0.000 0.900 160 R CB 2.544 32.929 30.300 0.142 0.000 1.223 160 R HN 0.692 nan 8.270 nan 0.000 0.466 161 K N 1.243 121.438 120.400 -0.343 0.000 2.172 161 K HA -0.033 4.280 4.320 -0.013 0.000 0.203 161 K C 1.285 177.928 176.600 0.073 0.000 1.040 161 K CA 0.655 56.783 56.287 -0.264 0.000 0.974 161 K CB 0.353 32.453 32.500 -0.666 0.000 0.857 161 K HN 0.626 nan 8.250 nan 0.000 0.464 162 E N 0.927 121.123 120.200 -0.007 0.000 2.347 162 E HA -0.080 4.263 4.350 -0.013 0.000 0.196 162 E C 0.339 176.958 176.600 0.031 0.000 1.008 162 E CA 0.452 56.864 56.400 0.022 0.000 0.852 162 E CB -0.268 29.426 29.700 -0.010 0.000 0.783 162 E HN 0.064 nan 8.360 nan 0.000 0.505 163 S N 1.111 116.839 115.700 0.048 0.000 2.503 163 S HA 0.027 4.490 4.470 -0.013 0.000 0.317 163 S C -0.201 174.459 174.600 0.101 0.000 1.162 163 S CA -0.198 58.041 58.200 0.066 0.000 1.124 163 S CB -0.248 63.021 63.200 0.116 0.000 1.207 163 S HN 0.255 nan 8.310 nan 0.000 0.538 164 Q N 3.538 123.373 119.800 0.059 0.000 3.345 164 Q HA 0.396 4.729 4.340 -0.013 0.000 0.204 164 Q C -0.491 175.531 176.000 0.037 0.000 0.847 164 Q CA -0.237 55.605 55.803 0.065 0.000 0.780 164 Q CB 0.872 29.654 28.738 0.073 0.000 1.426 164 Q HN 0.855 nan 8.270 nan 0.000 0.460 165 G N 0.098 108.926 108.800 0.046 0.000 2.846 165 G HA2 0.605 4.557 3.960 -0.013 0.000 0.299 165 G HA3 0.605 4.557 3.960 -0.013 0.000 0.299 165 G C -0.360 174.572 174.900 0.053 0.000 1.242 165 G CA 0.144 45.267 45.100 0.037 0.000 0.800 165 G HN 0.299 nan 8.290 nan 0.000 0.538 166 A N -1.361 121.505 122.820 0.077 0.000 2.251 166 A HA 0.378 4.690 4.320 -0.013 0.000 0.209 166 A C 1.469 179.115 177.584 0.104 0.000 1.187 166 A CA 1.323 53.419 52.037 0.099 0.000 0.823 166 A CB 0.046 19.123 19.000 0.128 0.000 0.846 166 A HN 0.432 nan 8.150 nan 0.000 0.486 167 Q N -1.196 118.691 119.800 0.146 0.000 2.073 167 Q HA 0.196 4.528 4.340 -0.013 0.000 0.215 167 Q C -0.808 175.217 176.000 0.042 0.000 0.776 167 Q CA -0.063 55.823 55.803 0.138 0.000 1.008 167 Q CB 0.652 29.515 28.738 0.209 0.000 1.196 167 Q HN 0.783 nan 8.270 nan 0.000 0.458 168 H N -0.951 118.071 119.070 -0.080 0.000 2.946 168 H HA 0.539 5.088 4.556 -0.012 0.000 0.365 168 H C -1.231 174.051 175.328 -0.076 0.000 1.197 168 H CA -0.732 55.245 56.048 -0.119 0.000 1.131 168 H CB 1.912 31.612 29.762 -0.103 0.000 1.849 168 H HN -0.068 nan 8.280 nan 0.000 0.555 169 L N 0.181 121.432 121.223 0.047 0.000 2.502 169 L HA 0.272 4.604 4.340 -0.013 0.000 0.253 169 L C 0.821 177.805 176.870 0.190 0.000 1.070 169 L CA -0.670 54.227 54.840 0.094 0.000 0.871 169 L CB 0.927 43.031 42.059 0.074 0.000 1.487 169 L HN 0.414 nan 8.230 nan 0.000 0.408 170 N N -0.220 118.601 118.700 0.202 0.000 2.333 170 N HA 0.029 4.762 4.740 -0.013 0.000 0.178 170 N C -0.591 175.109 175.510 0.316 0.000 1.018 170 N CA 0.793 54.033 53.050 0.316 0.000 0.882 170 N CB 0.299 38.949 38.487 0.271 0.000 0.984 170 N HN 0.563 nan 8.380 nan 0.000 0.434 171 E N 0.427 120.722 120.200 0.158 0.000 2.267 171 E HA 0.193 4.535 4.350 -0.013 0.000 0.248 171 E C -1.131 175.453 176.600 -0.027 0.000 0.899 171 E CA -0.560 55.798 56.400 -0.070 0.000 0.764 171 E CB 0.771 30.421 29.700 -0.083 0.000 1.227 171 E HN 0.133 nan 8.360 nan 0.000 0.421 172 F N -0.997 118.820 119.950 -0.221 0.000 2.469 172 F HA 0.491 5.010 4.527 -0.013 0.000 0.332 172 F C 0.102 175.796 175.800 -0.176 0.000 1.103 172 F CA -1.225 56.677 58.000 -0.164 0.000 0.979 172 F CB 1.115 40.041 39.000 -0.123 0.000 1.137 172 F HN -0.103 nan 8.300 nan 0.000 0.463 173 T N 6.055 120.558 114.554 -0.084 0.000 2.769 173 T HA 0.191 4.533 4.350 -0.013 0.000 0.293 173 T C -0.035 174.655 174.700 -0.017 0.000 0.931 173 T CA -0.079 61.949 62.100 -0.120 0.000 1.139 173 T CB -0.002 68.832 68.868 -0.056 0.000 0.881 173 T HN 0.581 nan 8.240 nan 0.000 0.532 174 M N 4.481 124.019 119.600 -0.103 0.000 2.268 174 M HA 0.443 4.915 4.480 -0.013 0.000 0.344 174 M C -1.157 175.181 176.300 0.063 0.000 1.106 174 M CA -1.119 54.203 55.300 0.038 0.000 1.010 174 M CB 1.376 33.958 32.600 -0.030 0.000 1.649 174 M HN 0.466 nan 8.290 nan 0.000 0.443 175 L N 6.554 127.870 121.223 0.155 0.000 2.276 175 L HA 0.444 4.777 4.340 -0.013 0.000 0.286 175 L C -1.054 175.951 176.870 0.224 0.000 1.024 175 L CA 0.202 55.156 54.840 0.190 0.000 0.826 175 L CB 0.597 42.768 42.059 0.186 0.000 1.211 175 L HN 0.761 nan 8.230 nan 0.000 0.422 176 N N 5.781 124.584 118.700 0.172 0.000 2.446 176 N HA 0.589 5.322 4.740 -0.013 0.000 0.265 176 N C -1.375 174.257 175.510 0.204 0.000 0.975 176 N CA -0.720 52.412 53.050 0.137 0.000 0.928 176 N CB 1.042 39.548 38.487 0.032 0.000 1.160 176 N HN 0.740 nan 8.380 nan 0.000 0.495 177 L N 1.522 122.888 121.223 0.239 0.000 2.365 177 L HA 0.797 5.129 4.340 -0.013 0.000 0.273 177 L C -0.617 176.478 176.870 0.374 0.000 1.000 177 L CA -0.609 54.441 54.840 0.351 0.000 0.819 177 L CB 1.945 44.138 42.059 0.223 0.000 1.284 177 L HN 0.421 nan 8.230 nan 0.000 0.418 178 T N -1.024 113.815 114.554 0.475 0.000 2.896 178 T HA 0.549 4.892 4.350 -0.013 0.000 0.297 178 T C -1.044 173.937 174.700 0.468 0.000 1.108 178 T CA -0.651 61.716 62.100 0.444 0.000 1.004 178 T CB 2.252 71.295 68.868 0.291 0.000 1.159 178 T HN 0.891 nan 8.240 nan 0.000 0.499 179 E N 1.411 121.869 120.200 0.430 0.000 2.241 179 E HA 0.474 4.817 4.350 -0.013 0.000 0.263 179 E C -1.733 174.946 176.600 0.132 0.000 0.882 179 E CA -0.916 55.618 56.400 0.223 0.000 0.769 179 E CB 1.674 31.471 29.700 0.160 0.000 1.185 179 E HN 0.572 nan 8.360 nan 0.000 0.415 180 L N 3.997 125.158 121.223 -0.104 0.000 2.275 180 L HA 0.556 4.888 4.340 -0.013 0.000 0.288 180 L C 0.487 177.246 176.870 -0.184 0.000 1.046 180 L CA 0.800 55.404 54.840 -0.393 0.000 0.805 180 L CB 0.991 42.540 42.059 -0.850 0.000 1.193 180 L HN 0.754 nan 8.230 nan 0.000 0.426 181 G N 2.305 111.034 108.800 -0.118 0.000 2.356 181 G HA2 -0.202 3.751 3.960 -0.013 0.000 0.233 181 G HA3 -0.202 3.751 3.960 -0.013 0.000 0.233 181 G C 0.065 174.956 174.900 -0.016 0.000 1.105 181 G CA -0.009 45.059 45.100 -0.055 0.000 0.861 181 G HN 0.777 nan 8.290 nan 0.000 0.493 182 T N 2.808 117.363 114.554 0.001 0.000 2.794 182 T HA 0.507 4.850 4.350 -0.013 0.000 0.296 182 T C -1.759 172.941 174.700 -0.001 0.000 0.949 182 T CA -0.807 61.300 62.100 0.011 0.000 1.101 182 T CB 1.826 70.706 68.868 0.019 0.000 0.905 182 T HN 0.275 nan 8.240 nan 0.000 0.516 183 P HA 0.052 nan 4.420 nan 0.000 0.261 183 P C 1.149 178.448 177.300 -0.001 0.000 1.183 183 P CA -0.062 63.042 63.100 0.006 0.000 0.761 183 P CB 0.631 32.339 31.700 0.013 0.000 0.785 184 L N 1.793 123.013 121.223 -0.004 0.000 2.151 184 L HA -0.260 4.072 4.340 -0.013 0.000 0.215 184 L C 2.296 179.166 176.870 0.000 0.000 1.084 184 L CA 1.816 56.649 54.840 -0.012 0.000 0.764 184 L CB -0.525 41.533 42.059 -0.003 0.000 0.891 184 L HN 0.397 nan 8.230 nan 0.000 0.435 185 E N 0.134 120.342 120.200 0.013 0.000 2.112 185 E HA -0.145 4.197 4.350 -0.013 0.000 0.190 185 E C 1.772 178.394 176.600 0.036 0.000 0.979 185 E CA 0.903 57.319 56.400 0.026 0.000 0.814 185 E CB 0.134 29.847 29.700 0.021 0.000 0.762 185 E HN 0.404 nan 8.360 nan 0.000 0.460 186 E N -0.271 119.945 120.200 0.027 0.000 2.489 186 E HA 0.042 4.384 4.350 -0.013 0.000 0.193 186 E C 1.603 178.219 176.600 0.027 0.000 1.057 186 E CA -0.232 56.188 56.400 0.034 0.000 0.866 186 E CB 0.179 29.898 29.700 0.032 0.000 0.916 186 E HN 0.133 nan 8.360 nan 0.000 0.500 187 R N 0.289 120.787 120.500 -0.003 0.000 2.133 187 R HA -0.192 4.140 4.340 -0.013 0.000 0.247 187 R C 1.911 178.151 176.300 -0.099 0.000 1.151 187 R CA 1.299 57.355 56.100 -0.073 0.000 0.971 187 R CB -0.205 30.009 30.300 -0.143 0.000 0.866 187 R HN 0.350 nan 8.270 nan 0.000 0.447 188 H N -0.218 118.840 119.070 -0.020 0.000 2.273 188 H HA -0.056 4.492 4.556 -0.013 0.000 0.311 188 H C 2.127 177.445 175.328 -0.015 0.000 1.057 188 H CA 1.449 57.486 56.048 -0.019 0.000 1.360 188 H CB -0.283 29.466 29.762 -0.022 0.000 1.414 188 H HN 0.072 nan 8.280 nan 0.000 0.516 189 Q N 1.400 121.279 119.800 0.131 0.000 2.207 189 Q HA -0.273 4.060 4.340 -0.013 0.000 0.215 189 Q C 2.329 178.338 176.000 0.016 0.000 1.006 189 Q CA 2.361 58.193 55.803 0.048 0.000 0.903 189 Q CB -0.171 28.584 28.738 0.028 0.000 0.947 189 Q HN 0.091 nan 8.270 nan 0.000 0.414 190 R N -0.195 120.323 120.500 0.030 0.000 2.082 190 R HA -0.073 4.259 4.340 -0.013 0.000 0.234 190 R C 2.231 178.550 176.300 0.031 0.000 1.136 190 R CA 2.019 58.138 56.100 0.032 0.000 0.935 190 R CB -0.886 29.458 30.300 0.073 0.000 0.842 190 R HN 0.490 nan 8.270 nan 0.000 0.430 191 L N 0.353 121.605 121.223 0.048 0.000 2.021 191 L HA -0.265 4.067 4.340 -0.013 0.000 0.215 191 L C 2.599 179.504 176.870 0.057 0.000 1.074 191 L CA 2.188 57.067 54.840 0.065 0.000 0.760 191 L CB -0.616 41.469 42.059 0.043 0.000 0.889 191 L HN 0.451 nan 8.230 nan 0.000 0.433 192 E N 0.180 120.401 120.200 0.034 0.000 2.038 192 E HA -0.259 4.084 4.350 -0.013 0.000 0.195 192 E C 1.772 178.324 176.600 -0.081 0.000 1.000 192 E CA 1.636 58.053 56.400 0.028 0.000 0.803 192 E CB 0.021 29.730 29.700 0.016 0.000 0.750 192 E HN 0.450 nan 8.360 nan 0.000 0.448 193 D N 0.267 120.524 120.400 -0.238 0.000 2.133 193 D HA -0.245 4.388 4.640 -0.013 0.000 0.192 193 D C 2.125 177.929 176.300 -0.826 0.000 1.001 193 D CA 1.837 55.426 54.000 -0.684 0.000 0.844 193 D CB -0.272 40.066 40.800 -0.770 0.000 0.944 193 D HN 0.397 nan 8.370 nan 0.000 0.447 194 M N 0.997 120.473 119.600 -0.207 0.000 2.059 194 M HA -0.125 4.347 4.480 -0.013 0.000 0.259 194 M C 2.649 179.076 176.300 0.212 0.000 1.072 194 M CA 1.409 56.872 55.300 0.272 0.000 1.117 194 M CB -0.533 32.277 32.600 0.351 0.000 1.320 194 M HN -0.052 nan 8.290 nan 0.000 0.408 195 A N 1.183 124.119 122.820 0.193 0.000 1.870 195 A HA -0.255 4.057 4.320 -0.013 0.000 0.219 195 A C 2.201 179.856 177.584 0.118 0.000 1.224 195 A CA 2.395 54.597 52.037 0.275 0.000 0.650 195 A CB -1.066 18.109 19.000 0.291 0.000 0.836 195 A HN 0.495 nan 8.150 nan 0.000 0.454 196 R N -1.944 118.554 120.500 -0.002 0.000 2.200 196 R HA -0.170 4.162 4.340 -0.013 0.000 0.234 196 R C 1.988 178.226 176.300 -0.104 0.000 1.127 196 R CA 1.208 57.217 56.100 -0.152 0.000 0.989 196 R CB -0.228 29.985 30.300 -0.146 0.000 0.869 196 R HN 0.784 nan 8.270 nan 0.000 0.459 197 W N 0.240 121.499 121.300 -0.068 0.000 2.378 197 W HA -0.102 4.554 4.660 -0.006 0.000 0.313 197 W C 2.122 178.524 176.519 -0.194 0.000 1.197 197 W CA 0.587 57.860 57.345 -0.120 0.000 1.304 197 W CB -0.947 28.439 29.460 -0.125 0.000 1.148 197 W HN -0.147 nan 8.180 nan 0.000 0.494 198 V N 0.495 120.424 119.914 0.025 0.000 2.270 198 V HA -0.296 3.817 4.120 -0.013 0.000 0.245 198 V C 2.330 178.263 176.094 -0.268 0.000 1.043 198 V CA 1.498 63.661 62.300 -0.228 0.000 1.014 198 V CB -1.363 30.176 31.823 -0.473 0.000 0.645 198 V HN -0.030 nan 8.190 nan 0.000 0.447 199 L N 0.089 121.167 121.223 -0.240 0.000 2.012 199 L HA -0.169 4.163 4.340 -0.013 0.000 0.210 199 L C 2.398 179.145 176.870 -0.205 0.000 1.073 199 L CA 1.888 56.584 54.840 -0.240 0.000 0.748 199 L CB -0.874 41.016 42.059 -0.281 0.000 0.891 199 L HN 0.341 nan 8.230 nan 0.000 0.431 200 E N -0.647 119.442 120.200 -0.183 0.000 2.515 200 E HA -0.054 4.289 4.350 -0.013 0.000 0.201 200 E C 1.731 178.271 176.600 -0.099 0.000 1.071 200 E CA 0.772 57.093 56.400 -0.133 0.000 0.880 200 E CB -0.010 29.631 29.700 -0.099 0.000 0.828 200 E HN 0.414 nan 8.360 nan 0.000 0.540 201 A N -0.406 122.340 122.820 -0.124 0.000 2.035 201 A HA 0.448 4.760 4.320 -0.013 0.000 0.208 201 A C 1.854 179.359 177.584 -0.130 0.000 1.206 201 A CA 0.535 52.497 52.037 -0.125 0.000 0.773 201 A CB 0.143 19.047 19.000 -0.160 0.000 0.878 201 A HN 0.221 nan 8.150 nan 0.000 0.469 202 A N -0.181 122.548 122.820 -0.151 0.000 2.577 202 A HA 0.481 4.794 4.320 -0.013 0.000 0.280 202 A C 1.225 178.747 177.584 -0.103 0.000 1.331 202 A CA 0.400 52.360 52.037 -0.129 0.000 0.935 202 A CB -1.399 17.507 19.000 -0.157 0.000 1.082 202 A HN 1.668 nan 8.150 nan 0.000 0.525 203 G N 0.634 109.375 108.800 -0.098 0.000 2.247 203 G HA2 -0.210 3.743 3.960 -0.013 0.000 0.265 203 G HA3 -0.210 3.743 3.960 -0.013 0.000 0.265 203 G C -0.195 174.656 174.900 -0.082 0.000 0.861 203 G CA 0.818 45.869 45.100 -0.082 0.000 1.289 203 G HN 0.613 nan 8.290 nan 0.000 0.403 204 I N 0.265 120.766 120.570 -0.115 0.000 2.582 204 I HA 0.492 4.655 4.170 -0.013 0.000 0.292 204 I C 0.729 176.758 176.117 -0.147 0.000 1.066 204 I CA -1.221 60.017 61.300 -0.103 0.000 1.053 204 I CB 2.018 39.964 38.000 -0.090 0.000 1.241 204 I HN 0.296 nan 8.210 nan 0.000 0.421 205 R N 2.837 123.301 120.500 -0.060 0.000 1.835 205 R HA 0.217 4.550 4.340 -0.013 0.000 0.162 205 R C -0.088 176.291 176.300 0.132 0.000 1.911 205 R CA 0.413 56.501 56.100 -0.019 0.000 1.491 205 R CB -0.023 30.287 30.300 0.016 0.000 1.166 205 R HN 0.445 nan 8.270 nan 0.000 0.478 206 E N 2.457 122.748 120.200 0.151 0.000 2.562 206 E HA 0.005 4.347 4.350 -0.013 0.000 0.241 206 E C -0.739 176.048 176.600 0.312 0.000 1.136 206 E CA 0.490 57.014 56.400 0.207 0.000 0.952 206 E CB -0.565 29.202 29.700 0.112 0.000 0.975 206 E HN 0.216 nan 8.360 nan 0.000 0.494 207 F N -0.310 119.651 119.950 0.018 0.000 2.569 207 F HA 0.545 5.068 4.527 -0.008 0.000 0.312 207 F C -0.581 175.232 175.800 0.022 0.000 1.109 207 F CA -1.947 56.070 58.000 0.027 0.000 0.919 207 F CB 1.299 40.322 39.000 0.038 0.000 1.211 207 F HN 0.115 nan 8.300 nan 0.000 0.446 208 E N 4.084 124.221 120.200 -0.105 0.000 2.171 208 E HA 0.526 4.869 4.350 -0.013 0.000 0.271 208 E C -1.460 175.047 176.600 -0.155 0.000 0.916 208 E CA -0.817 55.469 56.400 -0.190 0.000 0.774 208 E CB 1.457 31.113 29.700 -0.072 0.000 1.128 208 E HN 0.904 nan 8.360 nan 0.000 0.403 209 L N 5.100 126.199 121.223 -0.207 0.000 2.475 209 L HA 0.281 4.613 4.340 -0.013 0.000 0.253 209 L C -0.412 176.422 176.870 -0.060 0.000 1.137 209 L CA -0.762 54.014 54.840 -0.108 0.000 1.058 209 L CB 0.720 42.706 42.059 -0.122 0.000 1.382 209 L HN 0.325 nan 8.230 nan 0.000 0.416 210 V N 1.589 121.483 119.914 -0.033 0.000 2.416 210 V HA -0.050 4.062 4.120 -0.013 0.000 0.267 210 V C 0.864 176.961 176.094 0.005 0.000 1.007 210 V CA 0.431 62.722 62.300 -0.015 0.000 1.102 210 V CB 0.006 31.828 31.823 -0.002 0.000 1.035 210 V HN 0.618 nan 8.190 nan 0.000 0.473 211 T N 6.184 120.742 114.554 0.006 0.000 2.738 211 T HA 0.226 4.569 4.350 -0.013 0.000 0.293 211 T C 0.216 174.941 174.700 0.041 0.000 0.913 211 T CA -0.263 61.858 62.100 0.035 0.000 1.103 211 T CB 0.120 69.005 68.868 0.028 0.000 0.880 211 T HN 0.718 nan 8.240 nan 0.000 0.526 212 E N 1.839 122.074 120.200 0.058 0.000 2.314 212 E HA 0.578 4.920 4.350 -0.013 0.000 0.262 212 E C -0.130 176.521 176.600 0.084 0.000 1.093 212 E CA -0.745 55.696 56.400 0.068 0.000 0.908 212 E CB 1.062 30.810 29.700 0.081 0.000 1.091 212 E HN 0.466 nan 8.360 nan 0.000 0.425 213 S N 0.609 116.359 115.700 0.082 0.000 2.563 213 S HA 0.357 4.820 4.470 -0.013 0.000 0.279 213 S C -1.600 173.038 174.600 0.063 0.000 1.155 213 S CA -0.546 57.703 58.200 0.082 0.000 0.928 213 S CB 1.450 64.689 63.200 0.066 0.000 1.107 213 S HN 0.379 nan 8.310 nan 0.000 0.462 214 S N 2.052 117.789 115.700 0.061 0.000 2.569 214 S HA 0.529 4.992 4.470 -0.013 0.000 0.280 214 S C 0.566 175.153 174.600 -0.021 0.000 1.111 214 S CA -0.162 58.035 58.200 -0.004 0.000 0.887 214 S CB 1.536 64.696 63.200 -0.067 0.000 1.095 214 S HN 1.542 nan 8.310 nan 0.000 0.476 215 V N 2.725 122.609 119.914 -0.050 0.000 3.570 215 V HA 0.302 4.415 4.120 -0.013 0.000 0.293 215 V C 0.752 176.803 176.094 -0.072 0.000 1.237 215 V CA 1.007 63.283 62.300 -0.039 0.000 1.226 215 V CB -0.293 31.510 31.823 -0.034 0.000 1.028 215 V HN 0.612 nan 8.190 nan 0.000 0.430 216 V N -0.918 118.910 119.914 -0.143 0.000 3.251 216 V HA 0.312 4.425 4.120 -0.013 0.000 0.239 216 V C 1.514 177.565 176.094 -0.072 0.000 1.332 216 V CA 0.709 62.864 62.300 -0.241 0.000 1.224 216 V CB 0.387 31.884 31.823 -0.543 0.000 1.004 216 V HN 0.521 nan 8.190 nan 0.000 0.464 217 Y N 0.471 120.869 120.300 0.162 0.000 2.445 217 Y HA 0.595 5.137 4.550 -0.012 0.000 0.247 217 Y C 1.449 177.455 175.900 0.177 0.000 1.129 217 Y CA 0.198 58.455 58.100 0.262 0.000 1.251 217 Y CB 1.189 39.809 38.460 0.267 0.000 1.176 217 Y HN 0.445 nan 8.280 nan 0.000 0.522 218 G N 1.127 110.059 108.800 0.220 0.000 2.475 218 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.223 218 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.223 218 G C -0.946 174.031 174.900 0.128 0.000 1.201 218 G CA -0.140 45.040 45.100 0.134 0.000 0.962 218 G HN 0.180 nan 8.290 nan 0.000 0.586 219 D N 1.926 122.380 120.400 0.091 0.000 3.123 219 D HA 0.387 5.019 4.640 -0.013 0.000 0.305 219 D C 0.550 176.903 176.300 0.089 0.000 1.373 219 D CA 0.323 54.385 54.000 0.104 0.000 0.889 219 D CB -0.051 40.839 40.800 0.151 0.000 1.070 219 D HN 0.524 nan 8.370 nan 0.000 0.494 220 T N 0.540 115.165 114.554 0.119 0.000 2.765 220 T HA 0.036 4.379 4.350 -0.013 0.000 0.275 220 T C 0.808 175.548 174.700 0.068 0.000 1.007 220 T CA 0.130 62.289 62.100 0.097 0.000 1.175 220 T CB 0.554 69.503 68.868 0.135 0.000 0.993 220 T HN -0.044 nan 8.240 nan 0.000 0.510 221 V N 3.261 123.197 119.914 0.036 0.000 2.612 221 V HA 0.508 4.621 4.120 -0.013 0.000 0.301 221 V C -0.112 175.984 176.094 0.003 0.000 1.046 221 V CA -0.906 61.410 62.300 0.027 0.000 0.946 221 V CB 1.968 33.802 31.823 0.019 0.000 1.003 221 V HN 0.777 nan 8.190 nan 0.000 0.459 222 D N 1.359 121.759 120.400 -0.000 0.000 2.686 222 D HA 0.410 5.042 4.640 -0.013 0.000 0.249 222 D C -0.684 175.605 176.300 -0.017 0.000 1.260 222 D CA -0.232 53.755 54.000 -0.020 0.000 0.910 222 D CB 2.027 42.825 40.800 -0.003 0.000 1.323 222 D HN 0.287 nan 8.370 nan 0.000 0.561 223 V N 4.117 124.005 119.914 -0.043 0.000 2.439 223 V HA 0.330 4.443 4.120 -0.013 0.000 0.271 223 V C 0.223 176.351 176.094 0.057 0.000 1.040 223 V CA 0.330 62.642 62.300 0.020 0.000 1.002 223 V CB 0.003 31.824 31.823 -0.003 0.000 1.000 223 V HN 0.494 nan 8.190 nan 0.000 0.477 224 M N 4.600 124.248 119.600 0.080 0.000 2.433 224 M HA 0.441 4.914 4.480 -0.013 0.000 0.290 224 M C -0.507 175.852 176.300 0.098 0.000 1.173 224 M CA -0.763 54.582 55.300 0.074 0.000 0.905 224 M CB 2.863 35.485 32.600 0.037 0.000 1.692 224 M HN 0.376 nan 8.290 nan 0.000 0.462 225 K N 1.313 121.772 120.400 0.097 0.000 2.535 225 K HA 0.428 4.740 4.320 -0.013 0.000 0.242 225 K C 0.834 177.471 176.600 0.061 0.000 1.210 225 K CA 0.793 57.137 56.287 0.095 0.000 1.178 225 K CB -0.339 32.220 32.500 0.098 0.000 1.778 225 K HN 0.901 nan 8.250 nan 0.000 0.372 226 G N 2.216 111.042 108.800 0.044 0.000 5.266 226 G HA2 -0.380 3.572 3.960 -0.013 0.000 0.262 226 G HA3 -0.380 3.572 3.960 -0.013 0.000 0.262 226 G C 0.716 175.634 174.900 0.030 0.000 1.359 226 G CA 0.587 45.705 45.100 0.031 0.000 0.955 226 G HN 0.595 nan 8.290 nan 0.000 0.754 227 D N 0.201 120.623 120.400 0.037 0.000 2.431 227 D HA 0.318 4.951 4.640 -0.013 0.000 0.227 227 D C 1.061 177.385 176.300 0.040 0.000 1.030 227 D CA 0.162 54.184 54.000 0.037 0.000 0.897 227 D CB 0.457 41.280 40.800 0.039 0.000 1.058 227 D HN 0.376 nan 8.370 nan 0.000 0.500 228 L N 1.327 122.576 121.223 0.044 0.000 2.357 228 L HA 0.253 4.585 4.340 -0.013 0.000 0.273 228 L C 0.012 176.906 176.870 0.040 0.000 1.080 228 L CA -0.327 54.538 54.840 0.042 0.000 0.803 228 L CB 1.506 43.592 42.059 0.045 0.000 1.174 228 L HN -0.196 nan 8.230 nan 0.000 0.443 229 E N 3.884 124.100 120.200 0.026 0.000 2.151 229 E HA 0.276 4.618 4.350 -0.013 0.000 0.275 229 E C -0.285 176.322 176.600 0.013 0.000 0.936 229 E CA -0.408 56.001 56.400 0.015 0.000 0.777 229 E CB 1.010 30.707 29.700 -0.004 0.000 1.108 229 E HN 0.763 nan 8.360 nan 0.000 0.401 230 L N 2.543 123.793 121.223 0.044 0.000 2.470 230 L HA 0.472 4.804 4.340 -0.013 0.000 0.219 230 L C 0.721 177.592 176.870 0.003 0.000 1.071 230 L CA 0.099 55.006 54.840 0.113 0.000 0.850 230 L CB 0.324 42.543 42.059 0.266 0.000 1.040 230 L HN 0.492 nan 8.230 nan 0.000 0.475 231 A N -0.770 121.933 122.820 -0.194 0.000 2.606 231 A HA 0.684 4.996 4.320 -0.013 0.000 0.293 231 A C -1.090 176.345 177.584 -0.248 0.000 1.082 231 A CA -0.326 51.443 52.037 -0.448 0.000 0.685 231 A CB 1.951 20.178 19.000 -1.288 0.000 1.284 231 A HN -0.147 nan 8.150 nan 0.000 0.408 232 S N -0.281 115.295 115.700 -0.206 0.000 2.707 232 S HA 0.674 5.136 4.470 -0.013 0.000 0.303 232 S C -0.027 174.522 174.600 -0.086 0.000 1.132 232 S CA 0.220 58.356 58.200 -0.106 0.000 1.046 232 S CB 0.854 64.023 63.200 -0.052 0.000 1.004 232 S HN 1.750 nan 8.310 nan 0.000 0.483 233 G N 2.262 111.027 108.800 -0.059 0.000 2.537 233 G HA2 0.858 4.810 3.960 -0.013 0.000 0.323 233 G HA3 0.858 4.810 3.960 -0.013 0.000 0.323 233 G C -0.770 174.137 174.900 0.012 0.000 1.207 233 G CA -0.419 44.672 45.100 -0.015 0.000 0.976 233 G HN 1.040 nan 8.290 nan 0.000 0.487 234 A N 0.040 122.888 122.820 0.046 0.000 2.569 234 A HA 0.891 5.203 4.320 -0.013 0.000 0.290 234 A C -0.428 177.047 177.584 -0.182 0.000 1.136 234 A CA -0.625 51.404 52.037 -0.012 0.000 0.710 234 A CB 1.816 20.837 19.000 0.034 0.000 1.303 234 A HN 1.489 nan 8.150 nan 0.000 0.413 235 M N 0.029 119.320 119.600 -0.515 0.000 2.618 235 M HA 0.849 5.321 4.480 -0.013 0.000 0.281 235 M C -0.209 175.244 176.300 -1.413 0.000 1.267 235 M CA -0.387 54.311 55.300 -1.004 0.000 0.845 235 M CB 1.997 34.269 32.600 -0.547 0.000 1.732 235 M HN 1.044 nan 8.290 nan 0.000 0.461 236 G N 0.563 108.193 108.800 -1.950 0.000 2.788 236 G HA2 0.794 4.747 3.960 -0.013 0.000 0.293 236 G HA3 0.794 4.747 3.960 -0.013 0.000 0.293 236 G C -3.293 171.299 174.900 -0.513 0.000 1.305 236 G CA -1.793 42.624 45.100 -1.138 0.000 1.005 236 G HN 0.470 nan 8.290 nan 0.000 0.496 237 P HA 0.144 nan 4.420 nan 0.000 0.268 237 P C -0.639 176.728 177.300 0.113 0.000 1.205 237 P CA 0.295 63.436 63.100 0.068 0.000 0.771 237 P CB 0.560 32.327 31.700 0.113 0.000 0.858 238 H N 2.666 121.831 119.070 0.159 0.000 2.961 238 H HA 0.153 4.702 4.556 -0.012 0.000 0.371 238 H C 0.504 175.902 175.328 0.117 0.000 1.190 238 H CA -0.657 55.447 56.048 0.093 0.000 1.138 238 H CB 1.168 31.056 29.762 0.210 0.000 1.816 238 H HN 0.317 nan 8.280 nan 0.000 0.551 239 F N 2.331 122.109 119.950 -0.287 0.000 2.333 239 F HA -0.026 4.494 4.527 -0.011 0.000 0.300 239 F C 1.427 177.300 175.800 0.122 0.000 1.083 239 F CA 0.580 58.542 58.000 -0.064 0.000 1.395 239 F CB -0.848 38.078 39.000 -0.123 0.000 1.056 239 F HN 0.322 nan 8.300 nan 0.000 0.529 240 L N 0.285 121.655 121.223 0.244 0.000 2.240 240 L HA -0.092 4.241 4.340 -0.013 0.000 0.211 240 L C 1.951 179.053 176.870 0.387 0.000 1.106 240 L CA 0.870 55.953 54.840 0.405 0.000 0.793 240 L CB -0.859 41.413 42.059 0.355 0.000 0.927 240 L HN 0.006 nan 8.230 nan 0.000 0.446 241 D N 0.477 121.114 120.400 0.394 0.000 2.149 241 D HA -0.254 4.378 4.640 -0.013 0.000 0.194 241 D C 2.099 178.425 176.300 0.043 0.000 1.001 241 D CA 1.514 55.689 54.000 0.292 0.000 0.849 241 D CB -0.205 40.748 40.800 0.255 0.000 0.939 241 D HN 0.442 nan 8.370 nan 0.000 0.449 242 E N 1.482 121.720 120.200 0.064 0.000 2.265 242 E HA -0.221 4.122 4.350 -0.013 0.000 0.196 242 E C 1.177 177.814 176.600 0.061 0.000 0.996 242 E CA 1.069 57.506 56.400 0.063 0.000 0.832 242 E CB -0.198 29.619 29.700 0.197 0.000 0.756 242 E HN 0.268 nan 8.360 nan 0.000 0.491 243 K N -0.932 119.495 120.400 0.045 0.000 2.379 243 K HA 0.041 4.354 4.320 -0.013 0.000 0.194 243 K C 0.577 176.990 176.600 -0.311 0.000 1.031 243 K CA 0.470 56.682 56.287 -0.126 0.000 1.037 243 K CB 0.094 32.488 32.500 -0.176 0.000 0.824 243 K HN 0.157 nan 8.250 nan 0.000 0.516 244 W N 1.696 123.006 121.300 0.016 0.000 2.846 244 W HA 0.188 4.842 4.660 -0.010 0.000 0.391 244 W C -0.748 175.785 176.519 0.024 0.000 1.011 244 W CA -0.436 56.945 57.345 0.059 0.000 1.832 244 W CB 0.481 30.062 29.460 0.202 0.000 1.151 244 W HN -0.041 nan 8.180 nan 0.000 0.582 245 E N 1.231 121.475 120.200 0.073 0.000 2.222 245 E HA -0.230 4.113 4.350 -0.013 0.000 0.189 245 E C -0.482 175.985 176.600 -0.221 0.000 1.415 245 E CA 0.586 56.967 56.400 -0.032 0.000 0.689 245 E CB -1.615 28.219 29.700 0.223 0.000 1.107 245 E HN 0.346 nan 8.360 nan 0.000 0.350 246 I N 1.188 121.406 120.570 -0.588 0.000 2.448 246 I HA 0.255 4.417 4.170 -0.013 0.000 0.281 246 I C -0.210 175.586 176.117 -0.536 0.000 1.027 246 I CA -0.592 60.503 61.300 -0.340 0.000 1.111 246 I CB 0.636 38.622 38.000 -0.023 0.000 1.236 246 I HN 0.024 nan 8.210 nan 0.000 0.452 247 F N 4.078 124.098 119.950 0.117 0.000 2.389 247 F HA 0.495 5.014 4.527 -0.012 0.000 0.327 247 F C -0.099 175.747 175.800 0.076 0.000 1.204 247 F CA -0.470 57.596 58.000 0.110 0.000 1.209 247 F CB 0.373 39.424 39.000 0.085 0.000 1.460 247 F HN 0.317 nan 8.300 nan 0.000 0.537 248 D N 1.377 121.881 120.400 0.173 0.000 2.745 248 D HA 0.168 4.801 4.640 -0.013 0.000 0.221 248 D C -2.951 173.442 176.300 0.155 0.000 1.237 248 D CA -1.119 52.946 54.000 0.107 0.000 0.781 248 D CB 3.496 44.294 40.800 -0.004 0.000 1.575 248 D HN -0.077 nan 8.370 nan 0.000 0.482 249 P HA 0.277 nan 4.420 nan 0.000 0.275 249 P C -0.510 176.817 177.300 0.044 0.000 1.227 249 P CA -0.316 62.778 63.100 -0.012 0.000 0.781 249 P CB 0.606 32.286 31.700 -0.034 0.000 0.906 250 W N 1.735 122.994 121.300 -0.068 0.000 3.146 250 W HA 0.516 5.167 4.660 -0.014 0.000 0.319 250 W C -1.931 174.608 176.519 0.032 0.000 1.258 250 W CA -1.212 56.096 57.345 -0.062 0.000 1.189 250 W CB 0.729 30.103 29.460 -0.143 0.000 1.412 250 W HN 0.250 nan 8.180 nan 0.000 0.567 251 V N -0.312 119.813 119.914 0.351 0.000 2.914 251 V HA 1.060 5.172 4.120 -0.013 0.000 0.314 251 V C -0.311 176.096 176.094 0.523 0.000 1.084 251 V CA -0.499 61.956 62.300 0.258 0.000 0.963 251 V CB 1.276 33.167 31.823 0.113 0.000 1.025 251 V HN 1.152 nan 8.190 nan 0.000 0.432 252 G N 1.670 110.721 108.800 0.418 0.000 2.690 252 G HA2 0.726 4.679 3.960 -0.013 0.000 0.293 252 G HA3 0.726 4.679 3.960 -0.013 0.000 0.293 252 G C -2.255 172.750 174.900 0.175 0.000 1.399 252 G CA -0.806 44.489 45.100 0.324 0.000 0.890 252 G HN 0.915 nan 8.290 nan 0.000 0.485 253 L N 0.524 121.821 121.223 0.123 0.000 2.505 253 L HA 0.755 5.088 4.340 -0.013 0.000 0.266 253 L C 0.128 176.987 176.870 -0.019 0.000 0.954 253 L CA -0.511 54.337 54.840 0.013 0.000 0.852 253 L CB 2.006 44.079 42.059 0.023 0.000 1.282 253 L HN 0.861 nan 8.230 nan 0.000 0.403 254 G N 3.396 112.127 108.800 -0.116 0.000 2.437 254 G HA2 0.556 4.509 3.960 -0.013 0.000 0.315 254 G HA3 0.556 4.509 3.960 -0.013 0.000 0.315 254 G C -1.219 173.591 174.900 -0.149 0.000 1.210 254 G CA -0.175 44.891 45.100 -0.056 0.000 0.943 254 G HN 0.315 nan 8.290 nan 0.000 0.471 255 F N 1.169 121.154 119.950 0.058 0.000 2.458 255 F HA 0.595 5.118 4.527 -0.008 0.000 0.330 255 F C 0.937 176.778 175.800 0.068 0.000 1.082 255 F CA -0.578 57.449 58.000 0.046 0.000 0.995 255 F CB 2.649 41.666 39.000 0.029 0.000 1.170 255 F HN 0.501 nan 8.300 nan 0.000 0.478 256 G N 3.877 112.840 108.800 0.272 0.000 2.547 256 G HA2 0.337 4.290 3.960 -0.013 0.000 0.327 256 G HA3 0.337 4.290 3.960 -0.013 0.000 0.327 256 G C 0.771 175.759 174.900 0.147 0.000 1.118 256 G CA -0.411 44.808 45.100 0.198 0.000 1.022 256 G HN 0.640 nan 8.290 nan 0.000 0.464 257 L N 1.621 122.914 121.223 0.117 0.000 2.021 257 L HA -0.202 4.131 4.340 -0.013 0.000 0.215 257 L C 2.740 179.623 176.870 0.021 0.000 1.074 257 L CA 1.757 56.622 54.840 0.041 0.000 0.760 257 L CB -0.490 41.579 42.059 0.016 0.000 0.889 257 L HN 0.464 nan 8.230 nan 0.000 0.433 258 E N -0.096 120.120 120.200 0.027 0.000 2.108 258 E HA -0.246 4.096 4.350 -0.013 0.000 0.203 258 E C 2.277 178.874 176.600 -0.006 0.000 1.022 258 E CA 1.463 57.862 56.400 -0.002 0.000 0.823 258 E CB -0.196 29.501 29.700 -0.005 0.000 0.744 258 E HN 0.336 nan 8.360 nan 0.000 0.456 259 R N -0.400 120.103 120.500 0.004 0.000 2.120 259 R HA -0.112 4.220 4.340 -0.013 0.000 0.234 259 R C 2.005 178.319 176.300 0.023 0.000 1.123 259 R CA 0.741 56.846 56.100 0.008 0.000 0.975 259 R CB -0.222 30.082 30.300 0.007 0.000 0.866 259 R HN 0.125 nan 8.270 nan 0.000 0.446 260 L N 0.521 121.758 121.223 0.023 0.000 2.005 260 L HA -0.157 4.176 4.340 -0.013 0.000 0.207 260 L C 2.229 179.092 176.870 -0.011 0.000 1.072 260 L CA 1.606 56.446 54.840 -0.001 0.000 0.744 260 L CB -0.801 41.228 42.059 -0.049 0.000 0.895 260 L HN 0.138 nan 8.230 nan 0.000 0.433 261 L N -1.605 119.608 121.223 -0.016 0.000 2.081 261 L HA -0.285 4.047 4.340 -0.013 0.000 0.212 261 L C 2.527 179.395 176.870 -0.004 0.000 1.080 261 L CA 1.302 56.133 54.840 -0.014 0.000 0.754 261 L CB -0.650 41.398 42.059 -0.018 0.000 0.893 261 L HN 0.336 nan 8.230 nan 0.000 0.433 262 M N -0.820 118.781 119.600 0.001 0.000 2.539 262 M HA -0.171 4.302 4.480 -0.013 0.000 0.261 262 M C 1.541 177.851 176.300 0.016 0.000 1.069 262 M CA 1.505 56.812 55.300 0.011 0.000 1.081 262 M CB 0.164 32.774 32.600 0.016 0.000 1.412 262 M HN 0.226 nan 8.290 nan 0.000 0.482 263 I N -1.794 118.784 120.570 0.014 0.000 3.570 263 I HA 0.003 4.166 4.170 -0.013 0.000 0.270 263 I C 2.131 178.254 176.117 0.009 0.000 1.162 263 I CA 0.419 61.730 61.300 0.017 0.000 1.413 263 I CB -0.542 37.473 38.000 0.025 0.000 1.437 263 I HN 0.054 nan 8.210 nan 0.000 0.457 264 R N 1.049 121.549 120.500 -0.001 0.000 2.119 264 R HA -0.183 4.149 4.340 -0.013 0.000 0.246 264 R C 0.332 176.633 176.300 0.002 0.000 1.146 264 R CA 1.524 57.619 56.100 -0.008 0.000 0.962 264 R CB 0.064 30.352 30.300 -0.020 0.000 0.863 264 R HN 0.240 nan 8.270 nan 0.000 0.442 265 E N -0.841 119.363 120.200 0.006 0.000 2.511 265 E HA 0.124 4.466 4.350 -0.013 0.000 0.214 265 E C 0.595 177.201 176.600 0.011 0.000 1.062 265 E CA 0.344 56.752 56.400 0.013 0.000 1.213 265 E CB 0.654 30.363 29.700 0.014 0.000 1.214 265 E HN 0.500 nan 8.360 nan 0.000 0.441 266 G N 1.771 110.578 108.800 0.012 0.000 2.362 266 G HA2 -0.376 3.576 3.960 -0.013 0.000 0.308 266 G HA3 -0.376 3.576 3.960 -0.013 0.000 0.308 266 G C 0.878 175.782 174.900 0.007 0.000 0.986 266 G CA 1.719 46.826 45.100 0.012 0.000 0.739 266 G HN 0.424 nan 8.290 nan 0.000 0.517 267 T N -1.627 112.928 114.554 0.002 0.000 2.667 267 T HA 0.342 4.684 4.350 -0.013 0.000 0.305 267 T C 1.598 176.289 174.700 -0.015 0.000 1.022 267 T CA 0.838 62.930 62.100 -0.013 0.000 0.995 267 T CB 0.466 69.331 68.868 -0.006 0.000 1.026 267 T HN 0.201 nan 8.240 nan 0.000 0.527 268 Q N -0.204 119.559 119.800 -0.062 0.000 2.423 268 Q HA 0.144 4.477 4.340 -0.013 0.000 0.231 268 Q C 0.373 176.372 176.000 -0.001 0.000 0.894 268 Q CA 0.721 56.484 55.803 -0.066 0.000 0.938 268 Q CB 0.217 28.866 28.738 -0.147 0.000 1.079 268 Q HN 0.868 nan 8.270 nan 0.000 0.552 269 H N -2.597 116.460 119.070 -0.022 0.000 2.949 269 H HA 0.421 4.969 4.556 -0.013 0.000 0.310 269 H C 0.466 175.754 175.328 -0.067 0.000 1.405 269 H CA -0.972 55.058 56.048 -0.029 0.000 1.253 269 H CB 0.729 30.478 29.762 -0.022 0.000 1.932 269 H HN -0.206 nan 8.280 nan 0.000 0.602 270 V N 0.158 120.093 119.914 0.035 0.000 3.471 270 V HA -0.023 4.089 4.120 -0.013 0.000 0.258 270 V C 1.156 177.110 176.094 -0.232 0.000 1.192 270 V CA 0.936 63.193 62.300 -0.072 0.000 1.116 270 V CB -0.509 31.273 31.823 -0.069 0.000 0.792 270 V HN 0.732 nan 8.190 nan 0.000 0.459 271 Q N 1.221 120.718 119.800 -0.506 0.000 2.541 271 Q HA -0.077 4.256 4.340 -0.013 0.000 0.215 271 Q C 2.124 177.621 176.000 -0.840 0.000 0.977 271 Q CA 1.365 56.816 55.803 -0.586 0.000 0.934 271 Q CB -0.754 27.609 28.738 -0.625 0.000 0.988 271 Q HN 0.850 nan 8.270 nan 0.000 0.521 272 S N 0.058 115.345 115.700 -0.690 0.000 2.402 272 S HA -0.030 4.433 4.470 -0.013 0.000 0.229 272 S C 1.713 176.116 174.600 -0.329 0.000 1.021 272 S CA 0.848 58.646 58.200 -0.669 0.000 0.974 272 S CB -0.050 63.079 63.200 -0.119 0.000 0.800 272 S HN 0.333 nan 8.310 nan 0.000 0.484 273 M N 0.510 119.982 119.600 -0.214 0.000 2.289 273 M HA 0.482 4.955 4.480 -0.013 0.000 0.335 273 M C 0.735 176.982 176.300 -0.089 0.000 0.961 273 M CA -0.011 55.226 55.300 -0.105 0.000 1.018 273 M CB 0.916 33.479 32.600 -0.063 0.000 1.678 273 M HN 0.354 nan 8.290 nan 0.000 0.589 274 A N 1.029 123.773 122.820 -0.127 0.000 2.325 274 A HA 0.353 4.666 4.320 -0.013 0.000 0.260 274 A C 0.152 177.702 177.584 -0.058 0.000 1.133 274 A CA -0.125 51.860 52.037 -0.086 0.000 0.801 274 A CB 0.198 19.137 19.000 -0.103 0.000 1.092 274 A HN 0.429 nan 8.150 nan 0.000 0.504 275 R N -0.050 120.426 120.500 -0.040 0.000 2.458 275 R HA 0.325 4.657 4.340 -0.013 0.000 0.303 275 R C -0.374 175.921 176.300 -0.009 0.000 1.013 275 R CA 0.796 56.883 56.100 -0.022 0.000 1.026 275 R CB 0.146 30.431 30.300 -0.025 0.000 0.948 275 R HN 0.625 nan 8.270 nan 0.000 0.417 276 S N 2.460 118.170 115.700 0.016 0.000 2.542 276 S HA 0.263 4.726 4.470 -0.013 0.000 0.276 276 S C -0.266 174.373 174.600 0.065 0.000 1.148 276 S CA -0.747 57.483 58.200 0.051 0.000 0.886 276 S CB 0.901 64.151 63.200 0.084 0.000 1.109 276 S HN 0.505 nan 8.310 nan 0.000 0.458 277 L N 2.600 123.862 121.223 0.064 0.000 2.640 277 L HA 0.413 4.746 4.340 -0.013 0.000 0.230 277 L C 1.617 178.515 176.870 0.047 0.000 1.123 277 L CA 0.245 55.112 54.840 0.045 0.000 0.900 277 L CB 0.287 42.360 42.059 0.025 0.000 1.146 277 L HN 0.473 nan 8.230 nan 0.000 0.484 278 S N -1.572 114.188 115.700 0.101 0.000 2.524 278 S HA 0.283 4.746 4.470 -0.013 0.000 0.215 278 S C -0.129 174.418 174.600 -0.087 0.000 0.986 278 S CA 0.042 58.259 58.200 0.028 0.000 0.911 278 S CB 0.220 63.468 63.200 0.079 0.000 0.805 278 S HN 0.196 nan 8.310 nan 0.000 0.501 279 Y N -0.376 119.913 120.300 -0.019 0.000 2.857 279 Y HA 0.760 5.303 4.550 -0.013 0.000 0.318 279 Y C -0.852 175.030 175.900 -0.029 0.000 1.313 279 Y CA -1.573 56.512 58.100 -0.025 0.000 1.117 279 Y CB 0.961 39.407 38.460 -0.025 0.000 1.344 279 Y HN -0.104 nan 8.280 nan 0.000 0.525 280 L N 1.896 123.215 121.223 0.161 0.000 3.630 280 L HA 0.259 4.591 4.340 -0.013 0.000 0.241 280 L C -1.170 175.714 176.870 0.024 0.000 0.991 280 L CA -0.189 54.690 54.840 0.065 0.000 1.324 280 L CB 0.722 42.800 42.059 0.031 0.000 1.874 280 L HN 0.714 nan 8.230 nan 0.000 0.683 281 D N 3.985 124.392 120.400 0.012 0.000 2.746 281 D HA -0.048 4.584 4.640 -0.013 0.000 0.236 281 D C 1.233 177.460 176.300 -0.122 0.000 1.129 281 D CA 2.512 56.491 54.000 -0.034 0.000 0.691 281 D CB -0.825 39.974 40.800 -0.002 0.000 1.077 281 D HN 1.714 nan 8.370 nan 0.000 0.432 282 G N -1.765 107.021 108.800 -0.023 0.000 2.162 282 G HA2 -0.274 3.678 3.960 -0.013 0.000 0.260 282 G HA3 -0.274 3.678 3.960 -0.013 0.000 0.260 282 G C 0.351 175.288 174.900 0.063 0.000 0.976 282 G CA 0.242 45.346 45.100 0.006 0.000 0.655 282 G HN 0.947 nan 8.290 nan 0.000 0.533 283 V N 1.282 121.208 119.914 0.020 0.000 2.328 283 V HA 0.539 4.651 4.120 -0.013 0.000 0.278 283 V C 0.949 177.007 176.094 -0.060 0.000 1.021 283 V CA -1.071 61.208 62.300 -0.035 0.000 0.838 283 V CB 1.307 33.070 31.823 -0.100 0.000 0.999 283 V HN 0.478 nan 8.190 nan 0.000 0.447 284 R N 3.859 124.252 120.500 -0.179 0.000 2.583 284 R HA 0.073 4.406 4.340 -0.013 0.000 0.274 284 R C 0.721 176.848 176.300 -0.288 0.000 0.998 284 R CA 0.488 56.291 56.100 -0.496 0.000 1.081 284 R CB 0.009 30.062 30.300 -0.411 0.000 0.940 284 R HN 0.722 nan 8.270 nan 0.000 0.413 285 L N 2.644 123.689 121.223 -0.296 0.000 2.249 285 L HA -0.029 4.304 4.340 -0.013 0.000 0.207 285 L C 0.826 177.623 176.870 -0.120 0.000 1.090 285 L CA 0.725 55.470 54.840 -0.158 0.000 0.802 285 L CB -0.409 41.580 42.059 -0.117 0.000 0.947 285 L HN 0.725 nan 8.230 nan 0.000 0.453 286 N N 1.904 120.525 118.700 -0.132 0.000 2.906 286 N HA 0.022 4.755 4.740 -0.013 0.000 0.282 286 N C -0.120 175.344 175.510 -0.077 0.000 1.293 286 N CA -0.054 52.944 53.050 -0.087 0.000 1.059 286 N CB -1.005 37.436 38.487 -0.076 0.000 1.388 286 N HN 0.418 nan 8.380 nan 0.000 0.533 287 I N -2.757 117.765 120.570 -0.080 0.000 2.707 287 I HA 0.592 4.755 4.170 -0.013 0.000 0.309 287 I C -0.365 175.721 176.117 -0.051 0.000 1.001 287 I CA -1.179 60.079 61.300 -0.070 0.000 1.129 287 I CB 1.551 39.501 38.000 -0.084 0.000 1.308 287 I HN 0.024 nan 8.210 nan 0.000 0.466 288 N N 0.000 118.675 118.700 -0.042 0.000 1.763 288 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 288 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 288 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667