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 3opd_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTETFAFQAE INQLMSLIIN TFYSNKEIFL RELISNSSDA CDKIRYQSLT DATA SEQUENCE NQSVXXXXPH LRIRVIPDRV NKTLTVEDSG IGMTKADLVN NLGTIARSGT DATA SEQUENCE KSFMEALEAG GDMSMIGQFG VGFYSAYLVA DRVTVVSKNN EDDAYTWESS DATA SEQUENCE AGGTFTVTST PDCDLKRGTR IVLHLKEDQQ EYLEERRLKD LIKKHSXXXG DATA SEQUENCE YDIELMVEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 T N 2.261 116.825 114.554 0.017 0.000 2.869 2 T HA 0.586 4.936 4.350 -0.001 0.000 0.295 2 T C -0.533 174.142 174.700 -0.042 0.000 0.987 2 T CA -0.141 61.963 62.100 0.007 0.000 1.109 2 T CB 1.026 69.884 68.868 -0.016 0.000 0.932 2 T HN 0.537 nan 8.240 nan 0.000 0.518 3 E N 1.767 121.933 120.200 -0.056 0.000 2.216 3 E HA 0.303 4.653 4.350 -0.001 0.000 0.260 3 E C -0.712 175.591 176.600 -0.495 0.000 0.880 3 E CA -0.539 55.706 56.400 -0.259 0.000 0.765 3 E CB 1.283 30.907 29.700 -0.127 0.000 1.174 3 E HN 0.502 nan 8.360 nan 0.000 0.417 4 T N 3.261 117.452 114.554 -0.604 0.000 2.889 4 T HA 0.464 4.813 4.350 -0.001 0.000 0.291 4 T C -0.635 173.461 174.700 -1.006 0.000 0.995 4 T CA -0.088 61.654 62.100 -0.596 0.000 1.092 4 T CB 0.297 68.955 68.868 -0.350 0.000 0.954 4 T HN 0.203 nan 8.240 nan 0.000 0.506 5 F N 0.393 119.949 119.950 -0.657 0.000 2.613 5 F HA 0.660 5.186 4.527 -0.001 0.000 0.314 5 F C 0.115 175.468 175.800 -0.745 0.000 1.075 5 F CA -1.351 56.172 58.000 -0.795 0.000 0.945 5 F CB 1.555 39.755 39.000 -1.333 0.000 1.310 5 F HN 0.593 nan 8.300 nan 0.000 0.467 6 A N 1.770 124.473 122.820 -0.196 0.000 2.292 6 A HA 0.665 4.985 4.320 -0.001 0.000 0.319 6 A C -1.002 176.708 177.584 0.210 0.000 1.206 6 A CA -0.461 51.567 52.037 -0.015 0.000 0.835 6 A CB 0.054 19.077 19.000 0.038 0.000 1.164 6 A HN 0.629 nan 8.150 nan 0.000 0.505 7 F N 1.278 121.453 119.950 0.376 0.000 2.518 7 F HA 0.104 4.630 4.527 -0.001 0.000 0.359 7 F C 1.415 177.331 175.800 0.194 0.000 1.118 7 F CA 0.713 58.944 58.000 0.384 0.000 1.287 7 F CB 0.788 39.934 39.000 0.243 0.000 1.132 7 F HN 0.612 nan 8.300 nan 0.000 0.587 8 Q N 1.716 121.736 119.800 0.367 0.000 2.394 8 Q HA 0.222 4.561 4.340 -0.001 0.000 0.248 8 Q C 1.197 177.277 176.000 0.133 0.000 0.992 8 Q CA 0.068 55.991 55.803 0.200 0.000 0.888 8 Q CB 1.252 30.080 28.738 0.151 0.000 1.257 8 Q HN 0.890 nan 8.270 nan 0.000 0.462 9 A N 2.660 125.527 122.820 0.078 0.000 1.906 9 A HA -0.370 3.949 4.320 -0.001 0.000 0.222 9 A C 1.711 179.287 177.584 -0.013 0.000 1.282 9 A CA 2.476 54.531 52.037 0.030 0.000 0.675 9 A CB -0.687 18.325 19.000 0.019 0.000 0.838 9 A HN 0.899 nan 8.150 nan 0.000 0.469 10 E N -0.248 119.942 120.200 -0.018 0.000 2.033 10 E HA -0.195 4.155 4.350 -0.001 0.000 0.199 10 E C 1.859 178.385 176.600 -0.123 0.000 1.011 10 E CA 1.723 58.090 56.400 -0.055 0.000 0.815 10 E CB -0.436 29.247 29.700 -0.029 0.000 0.755 10 E HN 0.728 nan 8.360 nan 0.000 0.451 11 I N 1.016 121.496 120.570 -0.149 0.000 2.286 11 I HA -0.276 3.893 4.170 -0.001 0.000 0.248 11 I C 1.887 177.741 176.117 -0.440 0.000 1.115 11 I CA 0.753 61.830 61.300 -0.371 0.000 1.392 11 I CB -0.362 37.394 38.000 -0.406 0.000 1.065 11 I HN 0.122 nan 8.210 nan 0.000 0.418 12 N N 0.839 119.390 118.700 -0.248 0.000 2.069 12 N HA -0.215 4.525 4.740 -0.001 0.000 0.191 12 N C 1.892 177.288 175.510 -0.189 0.000 1.031 12 N CA 1.440 54.370 53.050 -0.199 0.000 0.852 12 N CB -0.293 38.169 38.487 -0.042 0.000 1.018 12 N HN 0.455 nan 8.380 nan 0.000 0.423 13 Q N -0.119 119.590 119.800 -0.152 0.000 2.084 13 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 13 Q C 2.010 177.908 176.000 -0.169 0.000 0.978 13 Q CA 0.917 56.639 55.803 -0.135 0.000 0.844 13 Q CB -0.175 28.496 28.738 -0.111 0.000 0.898 13 Q HN 0.219 nan 8.270 nan 0.000 0.426 14 L N 0.190 121.287 121.223 -0.211 0.000 2.017 14 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 14 L C 2.083 178.824 176.870 -0.215 0.000 1.073 14 L CA 1.782 56.497 54.840 -0.208 0.000 0.745 14 L CB -0.303 41.627 42.059 -0.215 0.000 0.894 14 L HN 0.259 nan 8.230 nan 0.000 0.432 15 M N -1.663 117.743 119.600 -0.323 0.000 2.117 15 M HA -0.209 4.270 4.480 -0.001 0.000 0.262 15 M C 2.508 178.693 176.300 -0.191 0.000 1.065 15 M CA 1.891 57.003 55.300 -0.313 0.000 1.114 15 M CB -0.518 31.768 32.600 -0.523 0.000 1.361 15 M HN 0.404 nan 8.290 nan 0.000 0.408 16 S N 0.793 116.394 115.700 -0.166 0.000 2.368 16 S HA -0.151 4.318 4.470 -0.001 0.000 0.225 16 S C 1.783 176.336 174.600 -0.078 0.000 1.030 16 S CA 1.208 59.348 58.200 -0.100 0.000 0.999 16 S CB -0.238 62.910 63.200 -0.086 0.000 0.844 16 S HN 0.409 nan 8.310 nan 0.000 0.459 17 L N 1.122 122.285 121.223 -0.099 0.000 1.976 17 L HA -0.011 4.328 4.340 -0.001 0.000 0.209 17 L C 2.238 179.066 176.870 -0.069 0.000 1.071 17 L CA 1.773 56.557 54.840 -0.093 0.000 0.746 17 L CB -0.436 41.539 42.059 -0.139 0.000 0.890 17 L HN 0.379 nan 8.230 nan 0.000 0.432 18 I N -0.399 120.130 120.570 -0.068 0.000 2.151 18 I HA -0.376 3.793 4.170 -0.001 0.000 0.243 18 I C 2.340 178.461 176.117 0.007 0.000 1.080 18 I CA 1.874 63.156 61.300 -0.030 0.000 1.339 18 I CB -0.315 37.693 38.000 0.013 0.000 1.039 18 I HN 0.313 nan 8.210 nan 0.000 0.409 19 I N 0.472 121.047 120.570 0.008 0.000 2.277 19 I HA -0.222 3.947 4.170 -0.001 0.000 0.243 19 I C 1.707 177.847 176.117 0.037 0.000 1.094 19 I CA 1.240 62.562 61.300 0.035 0.000 1.393 19 I CB -0.364 37.654 38.000 0.029 0.000 1.078 19 I HN 0.267 nan 8.210 nan 0.000 0.417 20 N N 0.178 118.890 118.700 0.020 0.000 2.398 20 N HA 0.047 4.786 4.740 -0.001 0.000 0.188 20 N C -0.109 175.432 175.510 0.051 0.000 1.122 20 N CA 0.442 53.511 53.050 0.032 0.000 0.866 20 N CB 0.308 38.804 38.487 0.014 0.000 0.970 20 N HN 0.279 nan 8.380 nan 0.000 0.462 21 T N 0.749 115.335 114.554 0.054 0.000 2.829 21 T HA 0.270 4.620 4.350 -0.001 0.000 0.280 21 T C -0.472 174.310 174.700 0.137 0.000 0.999 21 T CA -0.656 61.496 62.100 0.087 0.000 0.983 21 T CB 1.614 70.507 68.868 0.041 0.000 0.968 21 T HN 0.004 nan 8.240 nan 0.000 0.446 22 F N 3.911 123.906 119.950 0.074 0.000 2.467 22 F HA 0.480 5.007 4.527 -0.001 0.000 0.362 22 F C -0.902 175.001 175.800 0.172 0.000 1.090 22 F CA -0.591 57.467 58.000 0.097 0.000 1.202 22 F CB 0.216 39.252 39.000 0.060 0.000 1.113 22 F HN 0.544 nan 8.300 nan 0.000 0.541 23 Y N 5.420 125.228 120.300 -0.821 0.000 2.354 23 Y HA 0.252 4.801 4.550 -0.001 0.000 0.330 23 Y C 0.731 176.116 175.900 -0.859 0.000 1.011 23 Y CA -0.802 56.935 58.100 -0.606 0.000 1.099 23 Y CB 1.721 40.031 38.460 -0.250 0.000 1.179 23 Y HN 0.665 nan 8.280 nan 0.000 0.442 24 S N 2.452 117.516 115.700 -1.060 0.000 2.371 24 S HA -0.112 4.357 4.470 -0.001 0.000 0.224 24 S C 1.009 175.303 174.600 -0.509 0.000 1.029 24 S CA 1.227 59.039 58.200 -0.648 0.000 0.978 24 S CB -0.217 62.830 63.200 -0.255 0.000 0.833 24 S HN 0.631 nan 8.310 nan 0.000 0.466 25 N N 1.869 120.073 118.700 -0.828 0.000 2.843 25 N HA 0.237 4.976 4.740 -0.001 0.000 0.284 25 N C 0.642 176.057 175.510 -0.157 0.000 1.274 25 N CA -0.094 52.669 53.050 -0.479 0.000 1.045 25 N CB -0.355 37.854 38.487 -0.464 0.000 1.370 25 N HN 0.450 nan 8.380 nan 0.000 0.525 26 K N -0.036 120.342 120.400 -0.036 0.000 2.211 26 K HA -0.203 4.117 4.320 -0.001 0.000 0.204 26 K C 1.463 178.173 176.600 0.184 0.000 1.047 26 K CA 1.286 57.653 56.287 0.133 0.000 0.935 26 K CB 0.090 32.635 32.500 0.075 0.000 0.728 26 K HN 0.575 nan 8.250 nan 0.000 0.452 27 E N 1.747 122.053 120.200 0.177 0.000 2.333 27 E HA -0.229 4.121 4.350 -0.001 0.000 0.200 27 E C 1.753 178.300 176.600 -0.089 0.000 1.010 27 E CA 1.290 57.772 56.400 0.136 0.000 0.841 27 E CB -0.786 29.028 29.700 0.189 0.000 0.757 27 E HN 0.605 nan 8.360 nan 0.000 0.508 28 I N -0.341 120.206 120.570 -0.039 0.000 2.567 28 I HA -0.181 3.989 4.170 -0.001 0.000 0.257 28 I C 2.367 178.402 176.117 -0.135 0.000 1.184 28 I CA 0.935 62.173 61.300 -0.104 0.000 1.451 28 I CB -0.831 37.183 38.000 0.022 0.000 1.089 28 I HN 0.128 nan 8.210 nan 0.000 0.441 29 F N 1.339 121.199 119.950 -0.149 0.000 2.161 29 F HA -0.170 4.356 4.527 -0.001 0.000 0.300 29 F C 1.942 177.645 175.800 -0.162 0.000 1.089 29 F CA 1.343 59.238 58.000 -0.174 0.000 1.282 29 F CB -1.142 37.714 39.000 -0.239 0.000 1.010 29 F HN 0.110 nan 8.300 nan 0.000 0.485 30 L N 1.688 122.018 121.223 -1.487 0.000 1.994 30 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 30 L C 3.036 179.648 176.870 -0.429 0.000 1.071 30 L CA 2.821 57.041 54.840 -1.032 0.000 0.745 30 L CB -1.480 40.018 42.059 -0.935 0.000 0.892 30 L HN 0.297 nan 8.230 nan 0.000 0.431 31 R N -0.421 119.887 120.500 -0.320 0.000 2.091 31 R HA -0.167 4.173 4.340 -0.001 0.000 0.238 31 R C 1.976 178.205 176.300 -0.120 0.000 1.136 31 R CA 1.788 57.793 56.100 -0.158 0.000 0.959 31 R CB -1.471 28.755 30.300 -0.122 0.000 0.856 31 R HN 0.573 nan 8.270 nan 0.000 0.437 32 E N 0.671 120.793 120.200 -0.130 0.000 2.047 32 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 32 E C 2.265 178.828 176.600 -0.063 0.000 0.987 32 E CA 1.166 57.518 56.400 -0.080 0.000 0.799 32 E CB -0.437 29.225 29.700 -0.064 0.000 0.752 32 E HN 0.556 nan 8.360 nan 0.000 0.449 33 L N 0.664 121.841 121.223 -0.075 0.000 2.012 33 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 33 L C 2.541 179.384 176.870 -0.045 0.000 1.073 33 L CA 1.095 55.911 54.840 -0.040 0.000 0.748 33 L CB -0.312 41.721 42.059 -0.043 0.000 0.891 33 L HN 0.096 nan 8.230 nan 0.000 0.431 34 I N -1.600 118.930 120.570 -0.068 0.000 2.361 34 I HA -0.292 3.877 4.170 -0.001 0.000 0.251 34 I C 2.735 178.835 176.117 -0.027 0.000 1.133 34 I CA 1.126 62.399 61.300 -0.046 0.000 1.413 34 I CB -0.291 37.680 38.000 -0.048 0.000 1.073 34 I HN 0.231 nan 8.210 nan 0.000 0.424 35 S N 1.172 116.852 115.700 -0.032 0.000 2.356 35 S HA -0.180 4.290 4.470 -0.001 0.000 0.223 35 S C 1.888 176.473 174.600 -0.026 0.000 1.032 35 S CA 1.715 59.902 58.200 -0.021 0.000 1.005 35 S CB -0.236 62.946 63.200 -0.031 0.000 0.867 35 S HN 0.400 nan 8.310 nan 0.000 0.449 36 N N 1.395 120.075 118.700 -0.035 0.000 2.104 36 N HA -0.025 4.714 4.740 -0.001 0.000 0.190 36 N C 1.955 177.428 175.510 -0.061 0.000 1.024 36 N CA 1.496 54.519 53.050 -0.045 0.000 0.853 36 N CB -0.863 37.602 38.487 -0.036 0.000 1.008 36 N HN 0.340 nan 8.380 nan 0.000 0.424 37 S N -0.148 115.516 115.700 -0.061 0.000 2.356 37 S HA -0.128 4.342 4.470 -0.001 0.000 0.223 37 S C 2.092 176.609 174.600 -0.138 0.000 1.032 37 S CA 1.278 59.424 58.200 -0.090 0.000 1.005 37 S CB -0.435 62.722 63.200 -0.072 0.000 0.867 37 S HN 0.407 nan 8.310 nan 0.000 0.449 38 S N 1.141 116.794 115.700 -0.078 0.000 2.368 38 S HA -0.149 4.321 4.470 -0.001 0.000 0.224 38 S C 1.446 176.035 174.600 -0.019 0.000 1.029 38 S CA 1.417 59.599 58.200 -0.029 0.000 0.988 38 S CB -0.548 62.739 63.200 0.144 0.000 0.838 38 S HN 0.392 nan 8.310 nan 0.000 0.462 39 D N 1.503 121.892 120.400 -0.018 0.000 2.117 39 D HA 0.017 4.657 4.640 -0.001 0.000 0.197 39 D C 2.197 178.466 176.300 -0.051 0.000 0.987 39 D CA 1.299 55.287 54.000 -0.019 0.000 0.829 39 D CB -0.671 40.109 40.800 -0.033 0.000 0.961 39 D HN 0.480 nan 8.370 nan 0.000 0.460 40 A N 0.181 122.948 122.820 -0.088 0.000 1.933 40 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 40 A C 2.467 179.978 177.584 -0.122 0.000 1.175 40 A CA 1.230 53.208 52.037 -0.098 0.000 0.628 40 A CB -0.910 18.026 19.000 -0.107 0.000 0.814 40 A HN 0.352 nan 8.150 nan 0.000 0.444 41 C N -0.489 118.672 119.300 -0.231 0.000 2.446 41 C HA -0.073 4.387 4.460 -0.001 0.000 0.277 41 C C 2.372 177.293 174.990 -0.116 0.000 1.275 41 C CA 0.942 59.748 59.018 -0.353 0.000 1.727 41 C CB -1.106 26.013 27.740 -1.036 0.000 2.010 41 C HN 0.596 nan 8.230 nan 0.000 0.486 42 D N 1.089 121.495 120.400 0.010 0.000 2.104 42 D HA -0.093 4.546 4.640 -0.001 0.000 0.194 42 D C 2.458 178.820 176.300 0.103 0.000 0.994 42 D CA 2.319 56.404 54.000 0.143 0.000 0.830 42 D CB -0.393 40.481 40.800 0.123 0.000 0.959 42 D HN 0.612 nan 8.370 nan 0.000 0.452 43 K N 1.093 121.519 120.400 0.044 0.000 2.026 43 K HA -0.097 4.223 4.320 -0.001 0.000 0.208 43 K C 2.462 179.112 176.600 0.082 0.000 1.048 43 K CA 1.905 58.225 56.287 0.055 0.000 0.929 43 K CB -1.709 30.795 32.500 0.006 0.000 0.713 43 K HN 0.273 nan 8.250 nan 0.000 0.439 44 I N 1.248 121.840 120.570 0.036 0.000 2.286 44 I HA -0.038 4.131 4.170 -0.001 0.000 0.248 44 I C 2.572 178.720 176.117 0.052 0.000 1.115 44 I CA 2.359 63.675 61.300 0.027 0.000 1.392 44 I CB -0.973 37.021 38.000 -0.010 0.000 1.065 44 I HN 0.578 nan 8.210 nan 0.000 0.418 45 R N -1.340 119.210 120.500 0.083 0.000 2.066 45 R HA -0.182 4.157 4.340 -0.001 0.000 0.232 45 R C 2.432 178.799 176.300 0.112 0.000 1.131 45 R CA 1.816 57.980 56.100 0.107 0.000 0.955 45 R CB -0.599 29.804 30.300 0.171 0.000 0.851 45 R HN 0.725 nan 8.270 nan 0.000 0.432 46 Y N 1.347 121.664 120.300 0.028 0.000 2.181 46 Y HA -0.285 4.264 4.550 -0.001 0.000 0.288 46 Y C 2.625 178.531 175.900 0.009 0.000 1.146 46 Y CA 2.696 60.806 58.100 0.017 0.000 1.164 46 Y CB -0.593 37.874 38.460 0.013 0.000 0.982 46 Y HN 0.240 nan 8.280 nan 0.000 0.515 47 Q N -0.092 119.740 119.800 0.052 0.000 2.079 47 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 47 Q C 2.516 178.473 176.000 -0.071 0.000 0.974 47 Q CA 2.203 57.993 55.803 -0.022 0.000 0.840 47 Q CB -1.692 27.068 28.738 0.037 0.000 0.898 47 Q HN 0.724 nan 8.270 nan 0.000 0.430 48 S N 0.273 115.950 115.700 -0.038 0.000 2.442 48 S HA 0.238 4.708 4.470 -0.001 0.000 0.236 48 S C 2.355 176.918 174.600 -0.063 0.000 1.007 48 S CA 2.145 60.323 58.200 -0.035 0.000 0.965 48 S CB -0.962 62.234 63.200 -0.006 0.000 0.773 48 S HN 1.359 nan 8.310 nan 0.000 0.504 49 L N 0.077 121.233 121.223 -0.112 0.000 2.093 49 L HA 0.235 4.575 4.340 -0.001 0.000 0.208 49 L C 2.926 179.718 176.870 -0.130 0.000 1.085 49 L CA 2.859 57.621 54.840 -0.130 0.000 0.755 49 L CB -2.206 39.736 42.059 -0.194 0.000 0.904 49 L HN 0.652 nan 8.230 nan 0.000 0.435 50 T N -1.350 113.108 114.554 -0.159 0.000 2.901 50 T HA 0.360 4.710 4.350 -0.001 0.000 0.252 50 T C 1.219 175.875 174.700 -0.073 0.000 1.035 50 T CA 1.165 63.194 62.100 -0.118 0.000 1.142 50 T CB -0.687 68.098 68.868 -0.138 0.000 0.869 50 T HN 1.056 nan 8.240 nan 0.000 0.442 51 N N 0.862 119.523 118.700 -0.065 0.000 2.569 51 N HA 0.556 5.296 4.740 -0.001 0.000 0.254 51 N C 0.920 176.411 175.510 -0.032 0.000 1.004 51 N CA 0.472 53.498 53.050 -0.040 0.000 0.904 51 N CB 0.024 38.493 38.487 -0.030 0.000 1.165 51 N HN 0.652 nan 8.380 nan 0.000 0.513 52 Q N 0.033 119.818 119.800 -0.026 0.000 2.439 52 Q HA 0.263 4.602 4.340 -0.001 0.000 0.211 52 Q C 1.502 177.496 176.000 -0.011 0.000 0.978 52 Q CA 1.355 57.148 55.803 -0.018 0.000 0.897 52 Q CB -1.076 27.653 28.738 -0.015 0.000 0.956 52 Q HN 1.417 nan 8.270 nan 0.000 0.483 53 S N -0.584 115.110 115.700 -0.011 0.000 2.430 53 S HA 0.660 5.129 4.470 -0.001 0.000 0.282 53 S C 0.215 174.813 174.600 -0.005 0.000 1.186 53 S CA 0.321 58.518 58.200 -0.006 0.000 1.060 53 S CB -0.363 62.834 63.200 -0.006 0.000 0.966 53 S HN 1.532 nan 8.310 nan 0.000 0.501 60 H N 0.495 119.573 119.070 0.014 0.000 2.607 60 H HA 0.684 5.240 4.556 -0.001 0.000 0.367 60 H C -0.169 175.170 175.328 0.019 0.000 1.181 60 H CA -0.289 55.774 56.048 0.025 0.000 1.402 60 H CB 0.585 30.363 29.762 0.027 0.000 1.474 60 H HN 0.414 nan 8.280 nan 0.000 0.596 61 L N 3.841 125.091 121.223 0.045 0.000 2.277 61 L HA 0.480 4.819 4.340 -0.001 0.000 0.284 61 L C 0.426 177.311 176.870 0.025 0.000 1.028 61 L CA -0.403 54.435 54.840 -0.002 0.000 0.835 61 L CB 0.465 42.528 42.059 0.007 0.000 1.215 61 L HN 0.892 nan 8.230 nan 0.000 0.425 62 R N 3.415 123.895 120.500 -0.034 0.000 2.808 62 R HA 0.815 5.154 4.340 -0.001 0.000 0.272 62 R C -1.389 174.886 176.300 -0.041 0.000 0.995 62 R CA -0.924 55.176 56.100 0.001 0.000 0.917 62 R CB 2.185 32.496 30.300 0.018 0.000 1.217 62 R HN 0.359 nan 8.270 nan 0.000 0.471 63 I N 1.458 122.023 120.570 -0.008 0.000 2.433 63 I HA 0.496 4.665 4.170 -0.001 0.000 0.292 63 I C -0.347 175.772 176.117 0.003 0.000 1.001 63 I CA -1.059 60.231 61.300 -0.017 0.000 1.119 63 I CB 2.117 40.111 38.000 -0.010 0.000 1.289 63 I HN 0.456 nan 8.210 nan 0.000 0.438 64 R N 4.709 125.209 120.500 -0.000 0.000 2.561 64 R HA 0.662 5.001 4.340 -0.001 0.000 0.297 64 R C -1.416 174.892 176.300 0.012 0.000 0.969 64 R CA -0.819 55.287 56.100 0.009 0.000 0.879 64 R CB 2.665 32.971 30.300 0.011 0.000 1.178 64 R HN 0.313 nan 8.270 nan 0.000 0.445 65 V N 5.331 125.255 119.914 0.017 0.000 2.311 65 V HA 0.395 4.515 4.120 -0.001 0.000 0.275 65 V C -0.275 175.839 176.094 0.033 0.000 1.022 65 V CA -0.531 61.784 62.300 0.025 0.000 0.830 65 V CB 0.990 32.825 31.823 0.020 0.000 1.012 65 V HN 0.619 nan 8.190 nan 0.000 0.452 66 I N 7.981 128.574 120.570 0.039 0.000 2.405 66 I HA 0.398 4.567 4.170 -0.001 0.000 0.280 66 I C -2.335 173.811 176.117 0.048 0.000 1.027 66 I CA -1.861 59.462 61.300 0.040 0.000 1.161 66 I CB 1.970 39.991 38.000 0.034 0.000 1.300 66 I HN 0.404 nan 8.210 nan 0.000 0.463 67 P HA 0.176 nan 4.420 nan 0.000 0.282 67 P C -1.035 176.290 177.300 0.041 0.000 1.249 67 P CA -0.219 62.912 63.100 0.053 0.000 0.806 67 P CB 1.466 33.200 31.700 0.057 0.000 0.984 68 D N 2.015 122.438 120.400 0.038 0.000 2.420 68 D HA 0.155 4.795 4.640 -0.001 0.000 0.255 68 D C 1.033 177.349 176.300 0.026 0.000 1.185 68 D CA -0.485 53.535 54.000 0.033 0.000 0.904 68 D CB 0.646 41.469 40.800 0.039 0.000 1.102 68 D HN 0.133 nan 8.370 nan 0.000 0.534 69 R N 1.634 122.148 120.500 0.023 0.000 2.120 69 R HA -0.064 4.276 4.340 -0.001 0.000 0.234 69 R C 1.677 177.988 176.300 0.018 0.000 1.123 69 R CA 0.936 57.046 56.100 0.017 0.000 0.975 69 R CB 0.248 30.557 30.300 0.015 0.000 0.866 69 R HN 0.311 nan 8.270 nan 0.000 0.446 70 V N 1.517 121.446 119.914 0.024 0.000 2.255 70 V HA -0.201 3.919 4.120 -0.001 0.000 0.243 70 V C 1.620 177.737 176.094 0.038 0.000 1.038 70 V CA 1.672 63.989 62.300 0.028 0.000 1.008 70 V CB -0.405 31.435 31.823 0.028 0.000 0.645 70 V HN 0.333 nan 8.190 nan 0.000 0.449 71 N N -0.072 118.656 118.700 0.047 0.000 2.467 71 N HA -0.020 4.719 4.740 -0.001 0.000 0.184 71 N C 0.374 175.931 175.510 0.077 0.000 1.106 71 N CA 0.216 53.310 53.050 0.073 0.000 0.892 71 N CB -0.091 38.444 38.487 0.079 0.000 0.969 71 N HN 0.526 nan 8.380 nan 0.000 0.454 72 K N 0.419 120.832 120.400 0.022 0.000 3.150 72 K HA -0.141 4.178 4.320 -0.001 0.000 0.267 72 K C -0.423 176.111 176.600 -0.111 0.000 1.028 72 K CA 0.677 56.935 56.287 -0.048 0.000 0.753 72 K CB -2.113 30.341 32.500 -0.076 0.000 1.288 72 K HN 0.394 nan 8.250 nan 0.000 0.473 73 T N -2.193 112.349 114.554 -0.021 0.000 2.924 73 T HA 0.707 5.056 4.350 -0.001 0.000 0.291 73 T C -0.748 173.966 174.700 0.023 0.000 1.045 73 T CA -1.206 60.893 62.100 -0.002 0.000 1.015 73 T CB 2.221 71.129 68.868 0.066 0.000 1.103 73 T HN 0.137 nan 8.240 nan 0.000 0.496 74 L N 1.860 123.103 121.223 0.033 0.000 2.343 74 L HA 0.623 4.962 4.340 -0.001 0.000 0.278 74 L C -0.475 176.438 176.870 0.072 0.000 0.996 74 L CA -0.061 54.822 54.840 0.071 0.000 0.831 74 L CB 1.803 43.936 42.059 0.124 0.000 1.232 74 L HN 0.967 nan 8.230 nan 0.000 0.413 75 T N 4.222 118.816 114.554 0.067 0.000 2.795 75 T HA 0.581 4.930 4.350 -0.001 0.000 0.282 75 T C -0.560 174.172 174.700 0.053 0.000 0.980 75 T CA -0.403 61.733 62.100 0.060 0.000 1.012 75 T CB 1.482 70.382 68.868 0.053 0.000 0.936 75 T HN 0.291 nan 8.240 nan 0.000 0.457 76 V N 4.679 124.622 119.914 0.048 0.000 2.326 76 V HA 0.385 4.505 4.120 -0.001 0.000 0.281 76 V C 0.058 176.164 176.094 0.020 0.000 1.015 76 V CA -0.790 61.527 62.300 0.029 0.000 0.823 76 V CB 0.886 32.721 31.823 0.020 0.000 1.009 76 V HN 0.966 nan 8.190 nan 0.000 0.436 77 E N 3.320 123.526 120.200 0.010 0.000 2.244 77 E HA 0.815 5.164 4.350 -0.001 0.000 0.266 77 E C -1.463 175.125 176.600 -0.020 0.000 0.914 77 E CA -0.984 55.416 56.400 -0.000 0.000 0.794 77 E CB 2.686 32.391 29.700 0.009 0.000 1.210 77 E HN 0.718 nan 8.360 nan 0.000 0.414 78 D N -0.511 119.868 120.400 -0.035 0.000 2.602 78 D HA 0.241 4.880 4.640 -0.001 0.000 0.236 78 D C -0.836 175.426 176.300 -0.062 0.000 1.209 78 D CA -0.985 52.977 54.000 -0.064 0.000 0.831 78 D CB 1.677 42.418 40.800 -0.098 0.000 1.478 78 D HN 0.324 nan 8.370 nan 0.000 0.438 79 S N -0.366 115.286 115.700 -0.079 0.000 2.519 79 S HA 0.511 4.981 4.470 -0.001 0.000 0.245 79 S C 0.814 175.360 174.600 -0.090 0.000 1.152 79 S CA -0.612 57.549 58.200 -0.065 0.000 1.175 79 S CB -0.151 63.021 63.200 -0.047 0.000 0.829 79 S HN 0.685 nan 8.310 nan 0.000 0.472 80 G N 1.135 109.871 108.800 -0.106 0.000 2.508 80 G HA2 0.483 4.443 3.960 -0.001 0.000 0.278 80 G HA3 0.483 4.443 3.960 -0.001 0.000 0.278 80 G C 0.739 175.597 174.900 -0.070 0.000 1.389 80 G CA -0.688 44.344 45.100 -0.114 0.000 1.050 80 G HN 0.369 nan 8.290 nan 0.000 0.522 81 I N -0.134 120.400 120.570 -0.061 0.000 2.208 81 I HA 0.126 4.295 4.170 -0.001 0.000 0.245 81 I C 1.444 177.539 176.117 -0.036 0.000 1.097 81 I CA 2.185 63.463 61.300 -0.038 0.000 1.363 81 I CB -0.398 37.585 38.000 -0.030 0.000 1.051 81 I HN 1.071 nan 8.210 nan 0.000 0.413 82 G N 0.132 108.903 108.800 -0.050 0.000 2.795 82 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.664 82 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.664 82 G C -0.539 174.330 174.900 -0.052 0.000 1.381 82 G CA -0.198 44.874 45.100 -0.046 0.000 0.853 82 G HN 0.275 nan 8.290 nan 0.000 0.545 83 M N 0.986 120.555 119.600 -0.051 0.000 2.465 83 M HA 0.538 5.017 4.480 -0.001 0.000 0.316 83 M C 0.959 177.241 176.300 -0.030 0.000 1.121 83 M CA -0.411 54.849 55.300 -0.065 0.000 0.934 83 M CB 2.415 34.943 32.600 -0.121 0.000 1.692 83 M HN 1.038 nan 8.290 nan 0.000 0.444 84 T N -1.895 112.631 114.554 -0.048 0.000 2.816 84 T HA 0.272 4.622 4.350 -0.001 0.000 0.282 84 T C 0.966 175.587 174.700 -0.132 0.000 0.993 84 T CA -0.695 61.375 62.100 -0.049 0.000 0.994 84 T CB 1.235 70.070 68.868 -0.054 0.000 1.025 84 T HN 0.811 nan 8.240 nan 0.000 0.529 85 K N 0.385 120.612 120.400 -0.290 0.000 2.044 85 K HA -0.180 4.139 4.320 -0.001 0.000 0.210 85 K C 2.453 178.873 176.600 -0.301 0.000 1.049 85 K CA 1.525 57.464 56.287 -0.580 0.000 0.927 85 K CB -0.974 30.927 32.500 -0.999 0.000 0.713 85 K HN 0.731 nan 8.250 nan 0.000 0.443 86 A N 1.890 124.586 122.820 -0.206 0.000 1.873 86 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 86 A C 1.733 179.242 177.584 -0.126 0.000 1.193 86 A CA 2.256 54.209 52.037 -0.140 0.000 0.629 86 A CB -0.793 18.150 19.000 -0.095 0.000 0.826 86 A HN 0.473 nan 8.150 nan 0.000 0.447 87 D N 0.047 120.375 120.400 -0.120 0.000 2.104 87 D HA -0.151 4.489 4.640 -0.001 0.000 0.194 87 D C 1.997 178.204 176.300 -0.155 0.000 0.994 87 D CA 1.361 55.284 54.000 -0.127 0.000 0.830 87 D CB -0.460 40.263 40.800 -0.129 0.000 0.959 87 D HN 0.487 nan 8.370 nan 0.000 0.452 88 L N 0.359 121.498 121.223 -0.140 0.000 2.005 88 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 88 L C 2.661 179.554 176.870 0.038 0.000 1.072 88 L CA 0.647 55.441 54.840 -0.077 0.000 0.744 88 L CB -0.510 41.576 42.059 0.045 0.000 0.895 88 L HN -0.072 nan 8.230 nan 0.000 0.433 89 V N 0.266 120.128 119.914 -0.086 0.000 2.332 89 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 89 V C 1.643 177.644 176.094 -0.155 0.000 1.055 89 V CA 2.216 64.332 62.300 -0.307 0.000 1.038 89 V CB -0.723 30.807 31.823 -0.488 0.000 0.651 89 V HN 0.504 nan 8.190 nan 0.000 0.450 90 N N -0.381 118.262 118.700 -0.096 0.000 2.336 90 N HA 0.063 4.802 4.740 -0.001 0.000 0.189 90 N C 0.195 175.695 175.510 -0.017 0.000 1.113 90 N CA 0.048 53.079 53.050 -0.032 0.000 0.858 90 N CB 0.066 38.528 38.487 -0.042 0.000 0.970 90 N HN 0.330 nan 8.380 nan 0.000 0.471 91 N N 0.982 119.632 118.700 -0.084 0.000 2.738 91 N HA -0.200 4.540 4.740 -0.001 0.000 0.249 91 N C -0.376 175.086 175.510 -0.079 0.000 1.047 91 N CA 0.657 53.636 53.050 -0.118 0.000 0.707 91 N CB -1.207 37.274 38.487 -0.011 0.000 0.937 91 N HN 0.336 nan 8.380 nan 0.000 0.545 92 L N -3.667 117.490 121.223 -0.110 0.000 4.625 92 L HA -0.328 4.012 4.340 -0.001 0.000 0.428 92 L C 1.517 178.364 176.870 -0.038 0.000 1.129 92 L CA 0.977 55.766 54.840 -0.085 0.000 0.978 92 L CB -2.065 39.931 42.059 -0.105 0.000 2.043 92 L HN 0.707 nan 8.230 nan 0.000 0.847 93 G N 0.366 109.154 108.800 -0.019 0.000 2.634 93 G HA2 -0.511 3.448 3.960 -0.001 0.000 0.309 93 G HA3 -0.511 3.448 3.960 -0.001 0.000 0.309 93 G C 0.940 175.850 174.900 0.017 0.000 1.265 93 G CA 1.900 47.002 45.100 0.004 0.000 0.998 93 G HN 0.753 nan 8.290 nan 0.000 0.551 94 T N -0.747 113.815 114.554 0.014 0.000 2.607 94 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 94 T C 2.440 177.152 174.700 0.021 0.000 1.049 94 T CA 2.862 64.973 62.100 0.018 0.000 1.162 94 T CB -0.441 68.435 68.868 0.014 0.000 0.863 94 T HN 0.733 nan 8.240 nan 0.000 0.424 95 I N 2.968 123.546 120.570 0.012 0.000 2.145 95 I HA -0.153 4.016 4.170 -0.001 0.000 0.244 95 I C 3.170 179.306 176.117 0.031 0.000 1.075 95 I CA 1.707 63.016 61.300 0.014 0.000 1.332 95 I CB -0.918 37.081 38.000 -0.003 0.000 1.033 95 I HN 0.423 nan 8.210 nan 0.000 0.410 96 A N 0.094 122.933 122.820 0.031 0.000 1.873 96 A HA -0.213 4.107 4.320 -0.001 0.000 0.215 96 A C 2.474 180.098 177.584 0.066 0.000 1.186 96 A CA 1.760 53.831 52.037 0.057 0.000 0.616 96 A CB -0.668 18.368 19.000 0.059 0.000 0.823 96 A HN 0.354 nan 8.150 nan 0.000 0.442 97 R N -0.218 120.313 120.500 0.051 0.000 2.117 97 R HA -0.123 4.217 4.340 -0.001 0.000 0.243 97 R C 2.263 178.589 176.300 0.042 0.000 1.143 97 R CA 1.892 58.017 56.100 0.043 0.000 0.968 97 R CB -0.259 30.066 30.300 0.041 0.000 0.863 97 R HN 0.489 nan 8.270 nan 0.000 0.444 98 S N -0.806 114.924 115.700 0.050 0.000 2.371 98 S HA -0.017 4.452 4.470 -0.001 0.000 0.224 98 S C 1.775 176.432 174.600 0.094 0.000 1.029 98 S CA 0.995 59.230 58.200 0.060 0.000 0.978 98 S CB -0.112 63.120 63.200 0.055 0.000 0.833 98 S HN 0.668 nan 8.310 nan 0.000 0.466 99 G N 1.380 110.247 108.800 0.112 0.000 2.421 99 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.216 99 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.216 99 G C 1.470 176.471 174.900 0.168 0.000 1.171 99 G CA 1.534 46.743 45.100 0.182 0.000 0.775 99 G HN 0.472 nan 8.290 nan 0.000 0.543 100 T N 0.301 114.917 114.554 0.103 0.000 2.708 100 T HA -0.067 4.282 4.350 -0.001 0.000 0.266 100 T C 2.244 176.952 174.700 0.014 0.000 1.037 100 T CA 1.467 63.607 62.100 0.067 0.000 1.146 100 T CB -0.149 68.717 68.868 -0.004 0.000 0.865 100 T HN 0.285 nan 8.240 nan 0.000 0.435 101 K N 0.730 121.135 120.400 0.009 0.000 2.032 101 K HA -0.103 4.217 4.320 -0.001 0.000 0.209 101 K C 2.636 179.216 176.600 -0.033 0.000 1.048 101 K CA 1.536 57.813 56.287 -0.016 0.000 0.927 101 K CB -0.162 32.341 32.500 0.004 0.000 0.712 101 K HN 0.177 nan 8.250 nan 0.000 0.441 102 S N 0.375 116.085 115.700 0.016 0.000 2.383 102 S HA -0.129 4.340 4.470 -0.001 0.000 0.227 102 S C 1.515 175.971 174.600 -0.240 0.000 1.026 102 S CA 1.034 59.247 58.200 0.022 0.000 0.981 102 S CB -0.342 63.005 63.200 0.246 0.000 0.818 102 S HN 0.330 nan 8.310 nan 0.000 0.472 103 F N 2.487 122.047 119.950 -0.649 0.000 2.113 103 F HA -0.008 4.519 4.527 -0.000 0.000 0.297 103 F C 2.073 177.556 175.800 -0.528 0.000 1.103 103 F CA 1.090 58.444 58.000 -1.077 0.000 1.248 103 F CB -0.504 38.005 39.000 -0.818 0.000 0.999 103 F HN 0.060 nan 8.300 nan 0.000 0.475 104 M N 0.366 119.715 119.600 -0.419 0.000 2.106 104 M HA -0.243 4.237 4.480 -0.001 0.000 0.259 104 M C 2.100 178.212 176.300 -0.314 0.000 1.068 104 M CA 1.663 56.729 55.300 -0.390 0.000 1.100 104 M CB -1.422 31.043 32.600 -0.224 0.000 1.351 104 M HN 0.258 nan 8.290 nan 0.000 0.404 105 E N 0.002 120.065 120.200 -0.228 0.000 2.051 105 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 105 E C 2.100 178.605 176.600 -0.159 0.000 0.991 105 E CA 1.461 57.771 56.400 -0.149 0.000 0.799 105 E CB -0.158 29.494 29.700 -0.080 0.000 0.748 105 E HN 0.521 nan 8.360 nan 0.000 0.449 106 A N 1.078 123.770 122.820 -0.212 0.000 1.865 106 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 106 A C 2.215 179.692 177.584 -0.178 0.000 1.191 106 A CA 1.403 53.358 52.037 -0.136 0.000 0.623 106 A CB -0.901 18.013 19.000 -0.144 0.000 0.826 106 A HN 0.165 nan 8.150 nan 0.000 0.444 107 L N -0.907 120.093 121.223 -0.372 0.000 1.990 107 L HA -0.255 4.085 4.340 -0.001 0.000 0.213 107 L C 2.723 179.471 176.870 -0.204 0.000 1.072 107 L CA 2.046 56.675 54.840 -0.353 0.000 0.755 107 L CB -0.603 41.115 42.059 -0.569 0.000 0.889 107 L HN 0.571 nan 8.230 nan 0.000 0.432 108 E N 0.082 120.169 120.200 -0.188 0.000 2.204 108 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 108 E C 1.570 178.126 176.600 -0.075 0.000 0.990 108 E CA 1.021 57.350 56.400 -0.118 0.000 0.821 108 E CB 0.097 29.732 29.700 -0.108 0.000 0.750 108 E HN 0.480 nan 8.360 nan 0.000 0.477 109 A N -0.690 122.089 122.820 -0.067 0.000 2.500 109 A HA 0.424 4.743 4.320 -0.001 0.000 0.267 109 A C 1.161 178.738 177.584 -0.011 0.000 1.290 109 A CA 0.585 52.604 52.037 -0.031 0.000 0.928 109 A CB 0.368 19.356 19.000 -0.019 0.000 1.066 109 A HN 0.350 nan 8.150 nan 0.000 0.516 110 G N -1.716 107.073 108.800 -0.017 0.000 2.211 110 G HA2 0.001 3.961 3.960 -0.001 0.000 0.201 110 G HA3 0.001 3.961 3.960 -0.001 0.000 0.201 110 G C 0.724 175.641 174.900 0.029 0.000 0.997 110 G CA 0.012 45.117 45.100 0.009 0.000 0.652 110 G HN 1.305 nan 8.290 nan 0.000 0.500 111 G N 0.399 109.212 108.800 0.022 0.000 2.572 111 G HA2 0.531 4.490 3.960 -0.001 0.000 0.261 111 G HA3 0.531 4.490 3.960 -0.001 0.000 0.261 111 G C -0.224 174.699 174.900 0.038 0.000 1.197 111 G CA 0.624 45.767 45.100 0.072 0.000 0.870 111 G HN 0.765 nan 8.290 nan 0.000 0.548 112 D N 0.083 120.553 120.400 0.115 0.000 2.531 112 D HA 0.195 4.835 4.640 -0.001 0.000 0.244 112 D C 1.225 177.616 176.300 0.152 0.000 1.090 112 D CA -1.011 53.039 54.000 0.085 0.000 0.989 112 D CB 1.479 42.357 40.800 0.130 0.000 1.433 112 D HN 0.204 nan 8.370 nan 0.000 0.492 113 M N 1.548 121.138 119.600 -0.016 0.000 2.144 113 M HA -0.196 4.284 4.480 -0.001 0.000 0.260 113 M C 1.956 178.311 176.300 0.091 0.000 1.067 113 M CA 2.317 57.579 55.300 -0.064 0.000 1.095 113 M CB -0.952 31.113 32.600 -0.892 0.000 1.365 113 M HN 0.561 nan 8.290 nan 0.000 0.406 114 S N -0.898 114.891 115.700 0.149 0.000 2.442 114 S HA -0.161 4.309 4.470 -0.001 0.000 0.236 114 S C 1.731 176.393 174.600 0.103 0.000 1.007 114 S CA 1.355 59.646 58.200 0.151 0.000 0.965 114 S CB -0.776 62.530 63.200 0.177 0.000 0.773 114 S HN 0.666 nan 8.310 nan 0.000 0.504 115 M N 0.525 120.225 119.600 0.166 0.000 2.561 115 M HA 0.332 4.812 4.480 -0.001 0.000 0.238 115 M C 1.737 178.041 176.300 0.006 0.000 1.131 115 M CA 0.078 55.477 55.300 0.165 0.000 1.046 115 M CB -0.386 32.430 32.600 0.360 0.000 1.532 115 M HN 0.358 nan 8.290 nan 0.000 0.497 116 I N 0.742 121.144 120.570 -0.280 0.000 2.181 116 I HA -0.290 3.880 4.170 -0.001 0.000 0.247 116 I C 2.175 178.066 176.117 -0.376 0.000 1.081 116 I CA 1.952 62.773 61.300 -0.799 0.000 1.340 116 I CB -0.188 37.541 38.000 -0.452 0.000 1.036 116 I HN 0.368 nan 8.210 nan 0.000 0.417 117 G N -0.728 107.963 108.800 -0.180 0.000 2.448 117 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.219 117 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.219 117 G C 1.456 176.269 174.900 -0.144 0.000 1.127 117 G CA 0.511 45.538 45.100 -0.122 0.000 0.766 117 G HN 0.542 nan 8.290 nan 0.000 0.552 118 Q N -0.864 118.818 119.800 -0.198 0.000 2.364 118 Q HA 0.017 4.356 4.340 -0.001 0.000 0.207 118 Q C 1.089 176.706 176.000 -0.639 0.000 0.970 118 Q CA 0.645 56.209 55.803 -0.398 0.000 0.888 118 Q CB -0.075 28.371 28.738 -0.487 0.000 0.951 118 Q HN 0.651 nan 8.270 nan 0.000 0.469 119 F N -1.586 118.261 119.950 -0.171 0.000 2.678 119 F HA 0.322 4.848 4.527 -0.000 0.000 0.305 119 F C 1.403 177.147 175.800 -0.094 0.000 1.090 119 F CA 0.222 58.151 58.000 -0.118 0.000 1.272 119 F CB 0.821 39.748 39.000 -0.122 0.000 1.060 119 F HN 0.025 nan 8.300 nan 0.000 0.576 120 G N 0.877 109.669 108.800 -0.013 0.000 2.155 120 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.257 120 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.257 120 G C 0.760 175.676 174.900 0.027 0.000 0.983 120 G CA 0.655 45.749 45.100 -0.011 0.000 0.676 120 G HN 0.570 nan 8.290 nan 0.000 0.528 121 V N -1.953 117.986 119.914 0.041 0.000 3.271 121 V HA 0.642 4.761 4.120 -0.001 0.000 0.327 121 V C 2.155 178.317 176.094 0.112 0.000 1.389 121 V CA 1.037 63.414 62.300 0.128 0.000 1.156 121 V CB -0.055 31.877 31.823 0.182 0.000 1.103 121 V HN 0.765 nan 8.190 nan 0.000 0.453 122 G N 1.027 109.834 108.800 0.010 0.000 2.507 122 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.221 122 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.221 122 G C 1.202 176.103 174.900 0.001 0.000 1.119 122 G CA 1.378 46.468 45.100 -0.018 0.000 0.751 122 G HN 0.653 nan 8.290 nan 0.000 0.574 123 F N 0.832 120.704 119.950 -0.130 0.000 2.154 123 F HA -0.168 4.359 4.527 -0.001 0.000 0.301 123 F C 2.290 177.946 175.800 -0.240 0.000 1.087 123 F CA 1.318 59.169 58.000 -0.248 0.000 1.274 123 F CB -0.333 38.406 39.000 -0.436 0.000 1.009 123 F HN 0.244 nan 8.300 nan 0.000 0.485 124 Y N 0.626 120.845 120.300 -0.134 0.000 2.483 124 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 124 Y C 2.842 178.712 175.900 -0.049 0.000 1.143 124 Y CA 1.113 59.154 58.100 -0.097 0.000 1.289 124 Y CB -0.862 37.617 38.460 0.032 0.000 0.983 124 Y HN 0.257 nan 8.280 nan 0.000 0.556 125 S N -0.265 115.440 115.700 0.007 0.000 2.469 125 S HA -0.198 4.272 4.470 -0.001 0.000 0.238 125 S C 2.185 176.759 174.600 -0.044 0.000 0.998 125 S CA 0.617 58.829 58.200 0.019 0.000 0.957 125 S CB -0.559 62.658 63.200 0.030 0.000 0.764 125 S HN 0.388 nan 8.310 nan 0.000 0.514 126 A N 0.864 123.553 122.820 -0.218 0.000 1.978 126 A HA -0.033 4.287 4.320 -0.001 0.000 0.220 126 A C 1.767 179.074 177.584 -0.462 0.000 1.170 126 A CA 1.279 53.088 52.037 -0.379 0.000 0.636 126 A CB -1.127 17.490 19.000 -0.639 0.000 0.810 126 A HN 0.675 nan 8.150 nan 0.000 0.448 127 Y N -0.188 120.010 120.300 -0.170 0.000 2.632 127 Y HA 0.065 4.615 4.550 -0.001 0.000 0.301 127 Y C 1.806 177.652 175.900 -0.090 0.000 1.172 127 Y CA 0.486 58.532 58.100 -0.090 0.000 1.328 127 Y CB -0.345 38.105 38.460 -0.015 0.000 1.016 127 Y HN 0.221 nan 8.280 nan 0.000 0.529 128 L N -0.964 120.235 121.223 -0.041 0.000 2.179 128 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 128 L C 1.942 178.731 176.870 -0.135 0.000 1.096 128 L CA 0.989 55.803 54.840 -0.045 0.000 0.779 128 L CB -0.224 41.831 42.059 -0.006 0.000 0.922 128 L HN 0.258 nan 8.230 nan 0.000 0.443 129 V N -5.006 114.710 119.914 -0.331 0.000 3.612 129 V HA 0.502 4.621 4.120 -0.001 0.000 0.268 129 V C 0.671 176.570 176.094 -0.325 0.000 1.365 129 V CA 0.001 62.051 62.300 -0.417 0.000 1.044 129 V CB 0.084 31.343 31.823 -0.940 0.000 0.820 129 V HN 0.085 nan 8.190 nan 0.000 0.444 130 A N 1.733 124.365 122.820 -0.313 0.000 2.337 130 A HA 0.701 5.020 4.320 -0.001 0.000 0.329 130 A C 0.406 177.950 177.584 -0.066 0.000 1.146 130 A CA 0.216 52.119 52.037 -0.224 0.000 0.800 130 A CB 1.378 20.177 19.000 -0.334 0.000 1.220 130 A HN 0.439 nan 8.150 nan 0.000 0.472 131 D N 0.603 121.043 120.400 0.066 0.000 2.367 131 D HA 0.094 4.734 4.640 -0.001 0.000 0.207 131 D C 0.573 177.000 176.300 0.211 0.000 1.034 131 D CA 0.348 54.448 54.000 0.166 0.000 0.861 131 D CB 0.274 41.175 40.800 0.169 0.000 0.943 131 D HN 0.476 nan 8.370 nan 0.000 0.515 132 R N -0.152 120.447 120.500 0.165 0.000 2.535 132 R HA 0.534 4.873 4.340 -0.001 0.000 0.274 132 R C -2.298 174.066 176.300 0.107 0.000 1.090 132 R CA -0.684 55.523 56.100 0.178 0.000 0.930 132 R CB 2.006 32.372 30.300 0.110 0.000 1.223 132 R HN -0.097 nan 8.270 nan 0.000 0.441 133 V N 2.936 122.958 119.914 0.180 0.000 2.531 133 V HA 0.480 4.600 4.120 -0.001 0.000 0.301 133 V C -0.616 175.737 176.094 0.431 0.000 1.034 133 V CA -0.632 61.794 62.300 0.209 0.000 0.865 133 V CB 2.189 34.050 31.823 0.063 0.000 0.995 133 V HN 0.821 nan 8.190 nan 0.000 0.424 134 T N 4.195 118.951 114.554 0.337 0.000 2.786 134 T HA 0.551 4.900 4.350 -0.001 0.000 0.283 134 T C -0.422 174.484 174.700 0.343 0.000 0.992 134 T CA -0.406 61.899 62.100 0.341 0.000 0.954 134 T CB 1.542 70.532 68.868 0.203 0.000 0.934 134 T HN 0.336 nan 8.240 nan 0.000 0.440 135 V N 4.448 124.619 119.914 0.428 0.000 2.304 135 V HA 0.329 4.449 4.120 -0.001 0.000 0.278 135 V C -0.037 176.176 176.094 0.198 0.000 1.018 135 V CA -0.794 61.654 62.300 0.247 0.000 0.814 135 V CB 1.218 33.078 31.823 0.062 0.000 1.021 135 V HN 0.725 nan 8.190 nan 0.000 0.440 136 V N 3.902 123.895 119.914 0.132 0.000 2.383 136 V HA 0.625 4.744 4.120 -0.001 0.000 0.275 136 V C 0.300 176.434 176.094 0.067 0.000 1.036 136 V CA 0.119 62.484 62.300 0.108 0.000 0.889 136 V CB 1.467 33.340 31.823 0.084 0.000 0.985 136 V HN 0.819 nan 8.190 nan 0.000 0.459 137 S N 3.827 119.572 115.700 0.075 0.000 2.540 137 S HA 0.767 5.236 4.470 -0.001 0.000 0.275 137 S C -1.141 173.499 174.600 0.066 0.000 1.123 137 S CA -0.786 57.438 58.200 0.041 0.000 0.907 137 S CB 1.686 64.887 63.200 0.000 0.000 1.081 137 S HN 0.787 nan 8.310 nan 0.000 0.476 138 K N 3.103 123.527 120.400 0.039 0.000 2.541 138 K HA 0.472 4.791 4.320 -0.001 0.000 0.250 138 K C -1.269 175.346 176.600 0.026 0.000 0.950 138 K CA -0.547 55.768 56.287 0.046 0.000 0.805 138 K CB 1.179 33.698 32.500 0.030 0.000 1.166 138 K HN 0.584 nan 8.250 nan 0.000 0.430 139 N N 3.226 121.947 118.700 0.035 0.000 2.370 139 N HA 0.214 4.953 4.740 -0.001 0.000 0.303 139 N C -0.108 175.416 175.510 0.024 0.000 1.103 139 N CA -0.351 52.710 53.050 0.018 0.000 0.848 139 N CB 1.386 39.880 38.487 0.012 0.000 1.235 139 N HN 0.577 nan 8.380 nan 0.000 0.496 140 N N 1.746 120.454 118.700 0.014 0.000 2.149 140 N HA -0.177 4.562 4.740 -0.001 0.000 0.188 140 N C 1.241 176.763 175.510 0.020 0.000 1.019 140 N CA 1.849 54.908 53.050 0.015 0.000 0.857 140 N CB -0.357 38.135 38.487 0.009 0.000 0.997 140 N HN 0.844 nan 8.380 nan 0.000 0.426 141 E N 0.301 120.512 120.200 0.019 0.000 2.511 141 E HA -0.011 4.339 4.350 -0.001 0.000 0.196 141 E C 0.385 177.007 176.600 0.036 0.000 1.066 141 E CA 0.648 57.060 56.400 0.022 0.000 0.871 141 E CB -0.036 29.672 29.700 0.013 0.000 0.863 141 E HN 0.258 nan 8.360 nan 0.000 0.520 142 D N -1.480 118.952 120.400 0.054 0.000 2.752 142 D HA 0.275 4.914 4.640 -0.001 0.000 0.313 142 D C -1.346 175.027 176.300 0.122 0.000 1.225 142 D CA -0.667 53.393 54.000 0.099 0.000 0.976 142 D CB 1.467 42.331 40.800 0.107 0.000 1.443 142 D HN 0.027 nan 8.370 nan 0.000 0.515 143 D N -0.314 120.206 120.400 0.199 0.000 2.388 143 D HA 0.522 5.162 4.640 -0.001 0.000 0.254 143 D C -0.427 175.942 176.300 0.116 0.000 1.111 143 D CA -0.295 53.763 54.000 0.098 0.000 0.993 143 D CB 1.201 41.994 40.800 -0.011 0.000 1.118 143 D HN 0.351 nan 8.370 nan 0.000 0.502 144 A N 1.092 123.894 122.820 -0.031 0.000 2.409 144 A HA 0.381 4.700 4.320 -0.001 0.000 0.267 144 A C -1.114 176.395 177.584 -0.124 0.000 1.127 144 A CA 0.061 52.098 52.037 -0.001 0.000 0.795 144 A CB -0.180 18.809 19.000 -0.018 0.000 1.061 144 A HN 0.423 nan 8.150 nan 0.000 0.502 145 Y N 0.239 120.567 120.300 0.047 0.000 2.562 145 Y HA 0.563 5.112 4.550 -0.001 0.000 0.343 145 Y C 0.542 176.501 175.900 0.097 0.000 1.025 145 Y CA -0.401 57.743 58.100 0.072 0.000 1.082 145 Y CB 2.620 41.127 38.460 0.079 0.000 1.264 145 Y HN 0.555 nan 8.280 nan 0.000 0.478 146 T N 1.608 116.332 114.554 0.283 0.000 2.809 146 T HA 0.164 4.513 4.350 -0.001 0.000 0.284 146 T C -1.482 173.417 174.700 0.332 0.000 0.992 146 T CA -0.587 61.665 62.100 0.255 0.000 0.957 146 T CB 0.363 69.331 68.868 0.168 0.000 0.942 146 T HN 0.571 nan 8.240 nan 0.000 0.439 147 W N 3.160 124.549 121.300 0.147 0.000 2.417 147 W HA 0.595 5.254 4.660 -0.001 0.000 0.317 147 W C -0.232 176.406 176.519 0.200 0.000 1.121 147 W CA -0.449 57.003 57.345 0.178 0.000 1.208 147 W CB 0.670 30.188 29.460 0.095 0.000 1.253 147 W HN 0.620 nan 8.180 nan 0.000 0.533 148 E N 4.219 124.304 120.200 -0.191 0.000 2.304 148 E HA 0.426 4.776 4.350 -0.001 0.000 0.277 148 E C -1.752 174.544 176.600 -0.507 0.000 0.898 148 E CA -0.578 55.715 56.400 -0.179 0.000 0.764 148 E CB 1.970 31.671 29.700 0.002 0.000 1.216 148 E HN 0.240 nan 8.360 nan 0.000 0.419 149 S N 2.140 117.649 115.700 -0.318 0.000 2.572 149 S HA 0.330 4.799 4.470 -0.001 0.000 0.274 149 S C -0.637 174.129 174.600 0.276 0.000 1.150 149 S CA -0.534 57.642 58.200 -0.040 0.000 0.944 149 S CB 1.702 64.926 63.200 0.039 0.000 1.071 149 S HN 0.356 nan 8.310 nan 0.000 0.479 150 S N 2.954 118.782 115.700 0.214 0.000 2.582 150 S HA 0.610 5.079 4.470 -0.001 0.000 0.234 150 S C 0.802 175.531 174.600 0.216 0.000 0.961 150 S CA 0.370 58.710 58.200 0.234 0.000 0.953 150 S CB -0.452 62.822 63.200 0.125 0.000 0.800 150 S HN 1.487 nan 8.310 nan 0.000 0.471 151 A N 0.863 123.806 122.820 0.205 0.000 5.818 151 A HA 0.160 4.479 4.320 -0.001 0.000 0.265 151 A C 1.197 178.867 177.584 0.143 0.000 2.155 151 A CA 0.365 52.448 52.037 0.077 0.000 0.711 151 A CB -1.844 17.102 19.000 -0.089 0.000 1.085 151 A HN 1.742 nan 8.150 nan 0.000 0.357 152 G N -1.966 106.880 108.800 0.078 0.000 2.221 152 G HA2 0.366 4.326 3.960 -0.001 0.000 0.265 152 G HA3 0.366 4.326 3.960 -0.001 0.000 0.265 152 G C 1.397 176.376 174.900 0.132 0.000 1.041 152 G CA 0.961 46.111 45.100 0.082 0.000 0.807 152 G HN 3.188 nan 8.290 nan 0.000 0.502 153 G N -2.324 106.613 108.800 0.230 0.000 2.234 153 G HA2 0.062 4.022 3.960 -0.001 0.000 0.260 153 G HA3 0.062 4.022 3.960 -0.001 0.000 0.260 153 G C 0.772 175.913 174.900 0.401 0.000 0.987 153 G CA 1.602 46.904 45.100 0.336 0.000 0.625 153 G HN 2.529 nan 8.290 nan 0.000 0.532 154 T N -1.075 113.646 114.554 0.277 0.000 2.924 154 T HA 0.827 5.177 4.350 -0.001 0.000 0.291 154 T C -0.504 174.176 174.700 -0.033 0.000 1.045 154 T CA -0.293 61.816 62.100 0.015 0.000 1.015 154 T CB 2.603 71.431 68.868 -0.066 0.000 1.103 154 T HN 1.583 nan 8.240 nan 0.000 0.496 155 F N -1.432 118.276 119.950 -0.403 0.000 2.654 155 F HA 0.765 5.291 4.527 -0.001 0.000 0.308 155 F C -0.658 174.967 175.800 -0.292 0.000 1.108 155 F CA -1.096 56.579 58.000 -0.540 0.000 0.957 155 F CB 1.309 39.716 39.000 -0.990 0.000 1.309 155 F HN 0.864 nan 8.300 nan 0.000 0.446 156 T N -0.222 114.211 114.554 -0.201 0.000 2.912 156 T HA 0.807 5.156 4.350 -0.001 0.000 0.288 156 T C -1.394 173.369 174.700 0.106 0.000 1.030 156 T CA -0.889 61.174 62.100 -0.060 0.000 1.020 156 T CB 1.745 70.571 68.868 -0.071 0.000 1.056 156 T HN 0.782 nan 8.240 nan 0.000 0.480 157 V N 2.679 122.757 119.914 0.273 0.000 2.419 157 V HA 0.474 4.594 4.120 -0.001 0.000 0.287 157 V C -0.196 176.087 176.094 0.316 0.000 1.017 157 V CA -0.672 61.828 62.300 0.333 0.000 0.844 157 V CB 1.430 33.445 31.823 0.320 0.000 1.011 157 V HN 1.176 nan 8.190 nan 0.000 0.429 158 T N 2.309 117.029 114.554 0.276 0.000 2.823 158 T HA 0.325 4.675 4.350 -0.001 0.000 0.279 158 T C 0.215 175.040 174.700 0.209 0.000 0.998 158 T CA -0.399 61.827 62.100 0.210 0.000 0.994 158 T CB 1.710 70.644 68.868 0.110 0.000 0.960 158 T HN 0.548 nan 8.240 nan 0.000 0.448 159 S N 2.762 118.504 115.700 0.071 0.000 2.465 159 S HA 0.327 4.796 4.470 -0.001 0.000 0.280 159 S C 0.299 174.762 174.600 -0.228 0.000 1.232 159 S CA -0.587 57.400 58.200 -0.356 0.000 1.066 159 S CB -0.541 62.490 63.200 -0.282 0.000 0.929 159 S HN 0.830 nan 8.310 nan 0.000 0.494 160 T N 3.998 118.392 114.554 -0.266 0.000 3.141 160 T HA 0.464 4.814 4.350 -0.001 0.000 0.377 160 T C -3.100 171.527 174.700 -0.121 0.000 1.258 160 T CA -1.987 60.040 62.100 -0.122 0.000 1.263 160 T CB 0.963 69.811 68.868 -0.032 0.000 1.066 160 T HN 0.301 nan 8.240 nan 0.000 0.546 161 P HA 0.233 nan 4.420 nan 0.000 0.264 161 P C -0.493 176.781 177.300 -0.043 0.000 1.229 161 P CA 0.179 63.232 63.100 -0.078 0.000 0.780 161 P CB 0.302 31.962 31.700 -0.066 0.000 0.808 162 D N 3.226 123.607 120.400 -0.031 0.000 2.434 162 D HA 0.178 4.818 4.640 -0.001 0.000 0.275 162 D C 1.056 177.351 176.300 -0.007 0.000 1.172 162 D CA -0.352 53.641 54.000 -0.011 0.000 0.916 162 D CB 0.390 41.190 40.800 -0.001 0.000 1.041 162 D HN 0.347 nan 8.370 nan 0.000 0.501 163 C N 1.656 120.952 119.300 -0.007 0.000 2.456 163 C HA 0.041 4.501 4.460 -0.001 0.000 0.279 163 C C 1.832 176.822 174.990 0.000 0.000 1.427 163 C CA 1.355 60.370 59.018 -0.004 0.000 1.778 163 C CB -1.018 26.719 27.740 -0.005 0.000 1.842 163 C HN 0.645 nan 8.230 nan 0.000 0.531 164 D N -0.851 119.551 120.400 0.003 0.000 2.378 164 D HA 0.478 5.118 4.640 -0.001 0.000 0.227 164 D C 0.503 176.808 176.300 0.008 0.000 1.012 164 D CA 1.649 55.652 54.000 0.006 0.000 0.905 164 D CB -0.556 40.249 40.800 0.009 0.000 0.895 164 D HN 1.505 nan 8.370 nan 0.000 0.532 165 L N -1.597 119.630 121.223 0.007 0.000 2.617 165 L HA 0.832 5.171 4.340 -0.001 0.000 0.259 165 L C 1.619 178.492 176.870 0.004 0.000 0.995 165 L CA 0.125 54.970 54.840 0.007 0.000 0.899 165 L CB 0.105 42.171 42.059 0.012 0.000 1.181 165 L HN 0.347 nan 8.230 nan 0.000 0.437 166 K N 1.459 121.861 120.400 0.002 0.000 1.991 166 K HA 0.165 4.485 4.320 -0.001 0.000 0.212 166 K C 1.277 177.878 176.600 0.001 0.000 1.049 166 K CA 2.158 58.446 56.287 0.001 0.000 0.932 166 K CB 0.039 32.539 32.500 0.000 0.000 0.717 166 K HN 1.089 nan 8.250 nan 0.000 0.441 167 R N -2.325 118.174 120.500 -0.002 0.000 2.643 167 R HA 0.489 4.828 4.340 -0.001 0.000 0.269 167 R C -0.244 176.048 176.300 -0.013 0.000 1.037 167 R CA 0.237 56.334 56.100 -0.004 0.000 0.894 167 R CB 1.431 31.728 30.300 -0.006 0.000 1.238 167 R HN 0.916 nan 8.270 nan 0.000 0.459 168 G N 0.831 109.620 108.800 -0.017 0.000 2.337 168 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.197 168 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.197 168 G C -1.469 173.416 174.900 -0.026 0.000 1.238 168 G CA -0.338 44.743 45.100 -0.031 0.000 1.119 168 G HN 0.655 nan 8.290 nan 0.000 0.514 169 T N 0.078 114.612 114.554 -0.033 0.000 2.916 169 T HA 0.692 5.041 4.350 -0.001 0.000 0.298 169 T C -0.307 174.388 174.700 -0.010 0.000 1.031 169 T CA -0.557 61.526 62.100 -0.028 0.000 0.993 169 T CB 2.163 70.995 68.868 -0.060 0.000 1.045 169 T HN 0.746 nan 8.240 nan 0.000 0.454 170 R N 2.722 123.230 120.500 0.014 0.000 2.409 170 R HA 0.652 4.992 4.340 -0.001 0.000 0.313 170 R C -1.380 174.955 176.300 0.057 0.000 0.953 170 R CA -0.635 55.484 56.100 0.032 0.000 0.849 170 R CB 0.495 30.818 30.300 0.039 0.000 1.171 170 R HN 0.616 nan 8.270 nan 0.000 0.458 171 I N 5.090 125.698 120.570 0.063 0.000 2.355 171 I HA 0.261 4.430 4.170 -0.001 0.000 0.288 171 I C -0.625 175.547 176.117 0.092 0.000 0.999 171 I CA -0.896 60.465 61.300 0.100 0.000 1.163 171 I CB 2.013 40.083 38.000 0.116 0.000 1.316 171 I HN 0.273 nan 8.210 nan 0.000 0.454 172 V N 7.780 127.760 119.914 0.110 0.000 2.333 172 V HA 0.328 4.447 4.120 -0.001 0.000 0.274 172 V C -0.094 176.052 176.094 0.087 0.000 1.028 172 V CA -0.510 61.848 62.300 0.096 0.000 0.851 172 V CB 1.251 33.136 31.823 0.104 0.000 1.000 172 V HN 0.412 nan 8.190 nan 0.000 0.456 173 L N 5.008 126.258 121.223 0.045 0.000 2.257 173 L HA 0.400 4.740 4.340 -0.001 0.000 0.290 173 L C 0.427 177.303 176.870 0.009 0.000 1.044 173 L CA -0.033 54.797 54.840 -0.017 0.000 0.810 173 L CB 0.659 42.659 42.059 -0.099 0.000 1.193 173 L HN 0.593 nan 8.230 nan 0.000 0.425 174 H N 5.441 124.487 119.070 -0.039 0.000 2.846 174 H HA 0.272 4.828 4.556 -0.001 0.000 0.278 174 H C -0.493 174.807 175.328 -0.046 0.000 1.117 174 H CA -0.645 55.393 56.048 -0.017 0.000 1.406 174 H CB 0.480 30.248 29.762 0.010 0.000 1.445 174 H HN 0.478 nan 8.280 nan 0.000 0.469 175 L N 4.808 125.797 121.223 -0.390 0.000 2.456 175 L HA 0.071 4.411 4.340 -0.001 0.000 0.272 175 L C 1.064 177.796 176.870 -0.230 0.000 1.189 175 L CA 0.123 54.803 54.840 -0.265 0.000 0.846 175 L CB 0.484 42.439 42.059 -0.174 0.000 1.111 175 L HN 0.462 nan 8.230 nan 0.000 0.475 176 K N 1.488 121.831 120.400 -0.095 0.000 2.319 176 K HA 0.066 4.386 4.320 -0.001 0.000 0.265 176 K C 1.343 177.932 176.600 -0.019 0.000 1.000 176 K CA 0.461 56.738 56.287 -0.017 0.000 0.943 176 K CB 0.722 33.225 32.500 0.005 0.000 0.950 176 K HN 0.716 nan 8.250 nan 0.000 0.485 177 E N 2.329 122.536 120.200 0.012 0.000 2.130 177 E HA -0.237 4.112 4.350 -0.001 0.000 0.196 177 E C 1.186 177.793 176.600 0.010 0.000 0.998 177 E CA 2.155 58.562 56.400 0.012 0.000 0.806 177 E CB -0.740 28.977 29.700 0.029 0.000 0.738 177 E HN 0.826 nan 8.360 nan 0.000 0.459 178 D N -0.889 119.525 120.400 0.023 0.000 2.349 178 D HA -0.076 4.563 4.640 -0.001 0.000 0.224 178 D C 0.909 177.227 176.300 0.030 0.000 1.029 178 D CA 0.447 54.465 54.000 0.029 0.000 0.879 178 D CB 0.186 41.016 40.800 0.049 0.000 0.906 178 D HN 0.386 nan 8.370 nan 0.000 0.528 179 Q N 0.121 119.940 119.800 0.032 0.000 2.157 179 Q HA 0.127 4.466 4.340 -0.001 0.000 0.229 179 Q C 1.120 177.160 176.000 0.067 0.000 0.827 179 Q CA -0.085 55.772 55.803 0.089 0.000 1.055 179 Q CB 0.879 29.678 28.738 0.102 0.000 1.157 179 Q HN 0.296 nan 8.270 nan 0.000 0.482 180 Q N 0.475 120.269 119.800 -0.010 0.000 2.500 180 Q HA -0.147 4.193 4.340 -0.001 0.000 0.213 180 Q C 1.506 177.471 176.000 -0.057 0.000 0.974 180 Q CA 0.759 56.547 55.803 -0.026 0.000 0.918 180 Q CB 0.167 28.888 28.738 -0.029 0.000 0.980 180 Q HN 0.684 nan 8.270 nan 0.000 0.505 181 E N -0.809 119.295 120.200 -0.161 0.000 2.268 181 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 181 E C 0.571 176.986 176.600 -0.307 0.000 0.995 181 E CA 0.748 56.979 56.400 -0.282 0.000 0.836 181 E CB -0.336 29.110 29.700 -0.423 0.000 0.763 181 E HN 0.438 nan 8.360 nan 0.000 0.491 182 Y N 0.733 121.059 120.300 0.043 0.000 2.477 182 Y HA 0.195 4.744 4.550 -0.001 0.000 0.303 182 Y C 1.617 177.556 175.900 0.065 0.000 1.202 182 Y CA 0.009 58.165 58.100 0.094 0.000 1.282 182 Y CB 0.199 38.765 38.460 0.177 0.000 1.071 182 Y HN 0.040 nan 8.280 nan 0.000 0.510 183 L N -0.611 120.670 121.223 0.098 0.000 2.357 183 L HA 0.074 4.414 4.340 -0.001 0.000 0.211 183 L C 0.554 177.448 176.870 0.041 0.000 1.075 183 L CA 0.273 55.149 54.840 0.061 0.000 0.830 183 L CB 0.008 42.082 42.059 0.024 0.000 0.996 183 L HN 0.113 nan 8.230 nan 0.000 0.467 184 E N 0.949 121.158 120.200 0.015 0.000 2.414 184 E HA -0.105 4.245 4.350 -0.001 0.000 0.263 184 E C 0.679 177.291 176.600 0.021 0.000 1.000 184 E CA -0.017 56.385 56.400 0.003 0.000 0.914 184 E CB 0.946 30.630 29.700 -0.026 0.000 0.948 184 E HN 0.132 nan 8.360 nan 0.000 0.444 185 E N 3.990 124.201 120.200 0.018 0.000 2.047 185 E HA -0.247 4.103 4.350 -0.001 0.000 0.191 185 E C 1.943 178.556 176.600 0.021 0.000 0.987 185 E CA 1.037 57.450 56.400 0.023 0.000 0.799 185 E CB 0.150 29.860 29.700 0.017 0.000 0.752 185 E HN 0.426 nan 8.360 nan 0.000 0.449 186 R N 0.333 120.840 120.500 0.012 0.000 2.073 186 R HA -0.182 4.157 4.340 -0.001 0.000 0.234 186 R C 2.530 178.840 176.300 0.015 0.000 1.134 186 R CA 1.694 57.800 56.100 0.010 0.000 0.952 186 R CB -0.155 30.146 30.300 0.002 0.000 0.850 186 R HN -0.058 nan 8.270 nan 0.000 0.433 187 R N 0.729 121.234 120.500 0.009 0.000 2.091 187 R HA -0.102 4.238 4.340 -0.001 0.000 0.238 187 R C 2.106 178.446 176.300 0.065 0.000 1.136 187 R CA 1.654 57.763 56.100 0.015 0.000 0.959 187 R CB -0.649 29.626 30.300 -0.042 0.000 0.856 187 R HN 0.303 nan 8.270 nan 0.000 0.437 188 L N -0.138 121.129 121.223 0.074 0.000 2.072 188 L HA -0.066 4.274 4.340 -0.001 0.000 0.205 188 L C 2.878 179.781 176.870 0.055 0.000 1.079 188 L CA 1.882 56.773 54.840 0.086 0.000 0.752 188 L CB -0.771 41.339 42.059 0.084 0.000 0.906 188 L HN 0.334 nan 8.230 nan 0.000 0.436 189 K N 0.071 120.495 120.400 0.039 0.000 1.991 189 K HA -0.249 4.070 4.320 -0.001 0.000 0.212 189 K C 1.759 178.374 176.600 0.025 0.000 1.049 189 K CA 2.170 58.473 56.287 0.026 0.000 0.932 189 K CB -1.279 31.232 32.500 0.018 0.000 0.717 189 K HN 0.330 nan 8.250 nan 0.000 0.441 190 D N 0.136 120.553 120.400 0.028 0.000 2.149 190 D HA -0.104 4.535 4.640 -0.001 0.000 0.198 190 D C 1.923 178.253 176.300 0.051 0.000 0.990 190 D CA 1.276 55.292 54.000 0.027 0.000 0.839 190 D CB -0.211 40.605 40.800 0.027 0.000 0.948 190 D HN 0.240 nan 8.370 nan 0.000 0.460 191 L N 0.666 121.940 121.223 0.086 0.000 2.093 191 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 191 L C 2.172 179.118 176.870 0.126 0.000 1.085 191 L CA 1.104 56.031 54.840 0.145 0.000 0.755 191 L CB -0.313 41.822 42.059 0.126 0.000 0.904 191 L HN -0.030 nan 8.230 nan 0.000 0.435 192 I N -0.507 120.095 120.570 0.054 0.000 2.233 192 I HA -0.262 3.908 4.170 -0.001 0.000 0.243 192 I C 2.826 178.951 176.117 0.014 0.000 1.093 192 I CA 1.448 62.764 61.300 0.027 0.000 1.380 192 I CB -0.726 37.282 38.000 0.012 0.000 1.067 192 I HN 0.220 nan 8.210 nan 0.000 0.413 193 K N 1.373 121.773 120.400 -0.001 0.000 2.032 193 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 193 K C 2.418 178.969 176.600 -0.083 0.000 1.048 193 K CA 2.284 58.553 56.287 -0.031 0.000 0.927 193 K CB -1.583 30.901 32.500 -0.026 0.000 0.712 193 K HN 0.430 nan 8.250 nan 0.000 0.441 194 K N 0.822 121.142 120.400 -0.133 0.000 2.209 194 K HA -0.134 4.186 4.320 -0.001 0.000 0.204 194 K C 1.568 177.763 176.600 -0.676 0.000 1.048 194 K CA 1.603 57.655 56.287 -0.391 0.000 0.940 194 K CB -0.525 31.713 32.500 -0.437 0.000 0.729 194 K HN 0.890 nan 8.250 nan 0.000 0.451 195 H N -1.655 117.402 119.070 -0.021 0.000 2.575 195 H HA 0.447 5.003 4.556 -0.001 0.000 0.256 195 H C 0.390 175.699 175.328 -0.031 0.000 1.162 195 H CA 0.375 56.406 56.048 -0.028 0.000 0.969 195 H CB 0.092 29.831 29.762 -0.037 0.000 1.796 195 H HN 0.549 nan 8.280 nan 0.000 0.607 201 Y N 0.439 120.734 120.300 -0.009 0.000 2.562 201 Y HA 0.440 4.989 4.550 -0.001 0.000 0.345 201 Y C -0.297 175.599 175.900 -0.008 0.000 1.045 201 Y CA -1.258 56.838 58.100 -0.007 0.000 1.028 201 Y CB 1.478 39.934 38.460 -0.007 0.000 1.297 201 Y HN -0.053 nan 8.280 nan 0.000 0.463 202 D N 2.730 123.216 120.400 0.144 0.000 2.389 202 D HA 0.237 4.876 4.640 -0.001 0.000 0.247 202 D C -0.559 175.786 176.300 0.075 0.000 1.128 202 D CA 0.576 54.622 54.000 0.078 0.000 0.884 202 D CB 1.275 42.107 40.800 0.055 0.000 1.194 202 D HN 0.372 nan 8.370 nan 0.000 0.441 203 I N 2.377 122.975 120.570 0.048 0.000 2.330 203 I HA 0.108 4.278 4.170 -0.001 0.000 0.286 203 I C 0.385 176.517 176.117 0.025 0.000 1.025 203 I CA -0.427 60.893 61.300 0.034 0.000 1.197 203 I CB 0.915 38.930 38.000 0.026 0.000 1.358 203 I HN 0.057 nan 8.210 nan 0.000 0.467 204 E N 5.872 126.086 120.200 0.023 0.000 2.200 204 E HA 0.361 4.710 4.350 -0.001 0.000 0.283 204 E C -0.919 175.692 176.600 0.019 0.000 1.015 204 E CA -0.762 55.650 56.400 0.020 0.000 0.819 204 E CB 1.949 31.661 29.700 0.019 0.000 1.081 204 E HN 0.309 nan 8.360 nan 0.000 0.397 205 L N 4.627 125.861 121.223 0.019 0.000 2.276 205 L HA 0.294 4.634 4.340 -0.001 0.000 0.286 205 L C -0.911 175.972 176.870 0.021 0.000 1.024 205 L CA -0.265 54.588 54.840 0.022 0.000 0.826 205 L CB 0.862 42.934 42.059 0.022 0.000 1.211 205 L HN 0.537 nan 8.230 nan 0.000 0.422 206 M N 7.121 126.735 119.600 0.024 0.000 2.151 206 M HA 0.381 4.861 4.480 -0.001 0.000 0.349 206 M C 0.012 176.326 176.300 0.024 0.000 1.284 206 M CA -0.201 55.112 55.300 0.022 0.000 1.173 206 M CB 0.715 33.328 32.600 0.022 0.000 1.469 206 M HN 0.527 nan 8.290 nan 0.000 0.439 207 V N 2.122 122.048 119.914 0.021 0.000 2.644 207 V HA 0.763 4.882 4.120 -0.001 0.000 0.295 207 V C 0.306 176.410 176.094 0.018 0.000 1.053 207 V CA -0.566 61.746 62.300 0.020 0.000 0.987 207 V CB 0.917 32.751 31.823 0.018 0.000 1.006 207 V HN 0.861 nan 8.190 nan 0.000 0.472 208 E N 2.215 122.426 120.200 0.018 0.000 2.191 208 E HA 0.816 5.166 4.350 -0.001 0.000 0.274 208 E C -0.241 176.367 176.600 0.013 0.000 0.948 208 E CA -0.093 56.317 56.400 0.016 0.000 0.802 208 E CB 1.165 30.875 29.700 0.017 0.000 1.137 208 E HN 2.199 nan 8.360 nan 0.000 0.397 209 N N 0.000 118.707 118.700 0.012 0.000 1.763 209 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 209 N CA 0.000 53.056 53.050 0.010 0.000 0.885 209 N CB 0.000 38.492 38.487 0.009 0.000 1.341 209 N HN 0.000 nan 8.380 nan 0.000 0.667