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 2h08_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIKIFSGSSH QDLSQKIADR LGLELGKVVT KKFSNQETCV EIGESVRGED DATA SEQUENCE VYIVQSGCGE INDNLMELLI MINACKIASA SRVTAVIPCF PYARQDKKDK DATA SEQUENCE SRAPISAKLV ANMLSVAGAD HIITMDLHAS QIQGFFDIPV DNLMAEPAVL DATA SEQUENCE KWIRENISEW RNCTIVSPDA GGAKRVTSIA DRLNVDFALI HKERXXXXXX DATA SEQUENCE DRMVLVGDVK DRVAILVDDM ADTCGTICHA ADKLLSAGAT RVYAILTHGI DATA SEQUENCE FSGPAISRIN NACFEAVVVT NTIPQEDKMK HCSKIQVIDI SMILAEAIRR DATA SEQUENCE THNGESVSYL F 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.541 175.510 0.052 0.000 1.280 3 N CA 0.000 53.089 53.050 0.065 0.000 0.885 3 N CB 0.000 38.564 38.487 0.129 0.000 1.341 4 I N 1.300 121.816 120.570 -0.091 0.000 2.428 4 I HA 0.445 4.615 4.170 0.000 0.000 0.296 4 I C -1.020 175.070 176.117 -0.044 0.000 0.985 4 I CA -0.404 60.814 61.300 -0.136 0.000 1.260 4 I CB 0.774 38.466 38.000 -0.514 0.000 1.389 4 I HN -0.089 nan 8.210 nan 0.000 0.484 5 K N 8.421 128.860 120.400 0.065 0.000 2.482 5 K HA 0.525 4.845 4.320 0.000 0.000 0.251 5 K C -1.287 175.349 176.600 0.060 0.000 0.936 5 K CA -0.565 55.723 56.287 0.001 0.000 0.791 5 K CB 2.290 34.820 32.500 0.050 0.000 1.213 5 K HN 0.597 nan 8.250 nan 0.000 0.428 6 I N 3.757 124.251 120.570 -0.127 0.000 2.362 6 I HA 0.393 4.563 4.170 0.000 0.000 0.289 6 I C -0.494 175.478 176.117 -0.243 0.000 0.994 6 I CA -0.754 60.517 61.300 -0.048 0.000 1.158 6 I CB 0.679 38.647 38.000 -0.054 0.000 1.315 6 I HN 0.318 nan 8.210 nan 0.000 0.451 7 F N 3.154 123.138 119.950 0.057 0.000 2.538 7 F HA 0.473 5.000 4.527 0.000 0.000 0.325 7 F C 0.590 176.412 175.800 0.036 0.000 1.066 7 F CA -0.619 57.402 58.000 0.035 0.000 0.946 7 F CB 2.055 41.071 39.000 0.026 0.000 1.199 7 F HN 0.322 nan 8.300 nan 0.000 0.473 8 S N 0.427 116.255 115.700 0.214 0.000 2.537 8 S HA 0.743 5.213 4.470 0.000 0.000 0.301 8 S C -0.270 174.400 174.600 0.117 0.000 1.092 8 S CA -0.607 57.672 58.200 0.133 0.000 1.048 8 S CB 1.179 64.432 63.200 0.089 0.000 1.053 8 S HN 0.900 nan 8.310 nan 0.000 0.501 9 G N 2.059 110.905 108.800 0.078 0.000 2.339 9 G HA2 0.490 4.450 3.960 0.000 0.000 0.287 9 G HA3 0.490 4.450 3.960 0.000 0.000 0.287 9 G C 0.126 175.046 174.900 0.034 0.000 1.163 9 G CA 0.220 45.344 45.100 0.041 0.000 0.872 9 G HN 1.287 nan 8.290 nan 0.000 0.464 10 S N 1.208 116.922 115.700 0.023 0.000 3.323 10 S HA -0.270 4.200 4.470 0.000 0.000 0.637 10 S C 2.030 176.677 174.600 0.077 0.000 2.667 10 S CA 0.770 58.985 58.200 0.024 0.000 2.852 10 S CB -1.083 62.105 63.200 -0.020 0.000 0.331 10 S HN 1.199 nan 8.310 nan 0.000 1.796 11 S N 0.255 116.028 115.700 0.122 0.000 2.440 11 S HA -0.066 4.404 4.470 0.000 0.000 0.238 11 S C 0.818 175.564 174.600 0.243 0.000 1.010 11 S CA 1.223 59.535 58.200 0.186 0.000 0.972 11 S CB -0.570 62.762 63.200 0.220 0.000 0.774 11 S HN 0.593 nan 8.310 nan 0.000 0.501 12 H N 1.485 120.561 119.070 0.011 0.000 2.855 12 H HA 0.174 4.730 4.556 0.000 0.000 0.238 12 H C 0.503 175.839 175.328 0.014 0.000 1.847 12 H CA -0.155 55.900 56.048 0.012 0.000 1.368 12 H CB 0.096 29.865 29.762 0.011 0.000 1.758 12 H HN 0.418 nan 8.280 nan 0.000 0.546 13 Q N 0.773 120.623 119.800 0.084 0.000 2.282 13 Q HA -0.055 4.285 4.340 0.000 0.000 0.205 13 Q C 0.858 176.874 176.000 0.026 0.000 0.915 13 Q CA 0.077 55.910 55.803 0.051 0.000 0.949 13 Q CB 0.424 29.181 28.738 0.033 0.000 1.035 13 Q HN 0.667 nan 8.270 nan 0.000 0.484 14 D N 0.767 121.181 120.400 0.023 0.000 2.107 14 D HA -0.082 4.558 4.640 0.000 0.000 0.204 14 D C 1.885 178.194 176.300 0.015 0.000 0.978 14 D CA 0.455 54.459 54.000 0.006 0.000 0.852 14 D CB 0.271 41.066 40.800 -0.009 0.000 1.008 14 D HN 0.241 nan 8.370 nan 0.000 0.458 15 L N 1.055 122.296 121.223 0.031 0.000 1.997 15 L HA -0.237 4.103 4.340 0.000 0.000 0.216 15 L C 2.568 179.451 176.870 0.023 0.000 1.074 15 L CA 1.466 56.324 54.840 0.030 0.000 0.763 15 L CB -0.367 41.720 42.059 0.046 0.000 0.890 15 L HN 0.051 nan 8.230 nan 0.000 0.434 16 S N -0.964 114.755 115.700 0.031 0.000 2.382 16 S HA -0.266 4.204 4.470 0.000 0.000 0.228 16 S C 1.686 176.287 174.600 0.001 0.000 1.027 16 S CA 1.305 59.519 58.200 0.023 0.000 0.991 16 S CB -0.272 62.951 63.200 0.038 0.000 0.823 16 S HN 0.388 nan 8.310 nan 0.000 0.469 17 Q N 1.713 121.513 119.800 0.000 0.000 2.046 17 Q HA 0.010 4.350 4.340 0.000 0.000 0.200 17 Q C 1.941 177.932 176.000 -0.016 0.000 0.975 17 Q CA 1.638 57.433 55.803 -0.012 0.000 0.836 17 Q CB -0.310 28.422 28.738 -0.010 0.000 0.896 17 Q HN 0.479 nan 8.270 nan 0.000 0.428 18 K N -0.334 120.060 120.400 -0.010 0.000 2.032 18 K HA -0.139 4.181 4.320 0.000 0.000 0.209 18 K C 2.078 178.666 176.600 -0.019 0.000 1.048 18 K CA 1.660 57.941 56.287 -0.012 0.000 0.927 18 K CB -0.283 32.215 32.500 -0.004 0.000 0.712 18 K HN 0.229 nan 8.250 nan 0.000 0.441 19 I N 0.660 121.219 120.570 -0.018 0.000 2.179 19 I HA -0.302 3.868 4.170 0.000 0.000 0.242 19 I C 2.408 178.494 176.117 -0.051 0.000 1.088 19 I CA 1.324 62.605 61.300 -0.032 0.000 1.357 19 I CB -0.348 37.638 38.000 -0.024 0.000 1.051 19 I HN 0.178 nan 8.210 nan 0.000 0.409 20 A N 0.262 123.052 122.820 -0.050 0.000 1.972 20 A HA -0.223 4.097 4.320 0.000 0.000 0.219 20 A C 1.895 179.444 177.584 -0.059 0.000 1.169 20 A CA 1.979 53.977 52.037 -0.066 0.000 0.635 20 A CB -0.553 18.407 19.000 -0.067 0.000 0.810 20 A HN 0.362 nan 8.150 nan 0.000 0.446 21 D N -0.151 120.222 120.400 -0.044 0.000 2.084 21 D HA -0.120 4.520 4.640 0.000 0.000 0.196 21 D C 2.106 178.383 176.300 -0.039 0.000 0.985 21 D CA 1.168 55.145 54.000 -0.038 0.000 0.826 21 D CB -0.422 40.361 40.800 -0.028 0.000 0.978 21 D HN 0.448 nan 8.370 nan 0.000 0.456 22 R N 0.089 120.566 120.500 -0.039 0.000 2.200 22 R HA -0.015 4.325 4.340 0.000 0.000 0.234 22 R C 1.861 178.132 176.300 -0.048 0.000 1.127 22 R CA 0.577 56.654 56.100 -0.037 0.000 0.989 22 R CB -0.131 30.148 30.300 -0.034 0.000 0.869 22 R HN 0.261 nan 8.270 nan 0.000 0.459 23 L N -0.956 120.229 121.223 -0.063 0.000 2.640 23 L HA 0.269 4.609 4.340 0.000 0.000 0.230 23 L C 0.941 177.769 176.870 -0.071 0.000 1.123 23 L CA 0.139 54.932 54.840 -0.079 0.000 0.900 23 L CB 0.572 42.561 42.059 -0.117 0.000 1.146 23 L HN 0.341 nan 8.230 nan 0.000 0.484 24 G N 1.174 109.939 108.800 -0.059 0.000 2.160 24 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 24 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 24 G C -0.164 174.701 174.900 -0.059 0.000 1.022 24 G CA 0.103 45.172 45.100 -0.051 0.000 0.741 24 G HN 0.232 nan 8.290 nan 0.000 0.508 25 L N -1.140 120.040 121.223 -0.071 0.000 2.301 25 L HA 0.758 5.098 4.340 0.000 0.000 0.264 25 L C 0.322 177.144 176.870 -0.079 0.000 1.016 25 L CA -1.241 53.549 54.840 -0.082 0.000 0.821 25 L CB 1.572 43.567 42.059 -0.107 0.000 1.346 25 L HN 0.109 nan 8.230 nan 0.000 0.429 26 E N 0.943 121.090 120.200 -0.088 0.000 2.204 26 E HA 0.454 4.804 4.350 0.000 0.000 0.276 26 E C -1.078 175.442 176.600 -0.134 0.000 0.974 26 E CA -0.791 55.555 56.400 -0.090 0.000 0.815 26 E CB 1.936 31.591 29.700 -0.075 0.000 1.119 26 E HN 0.329 nan 8.360 nan 0.000 0.393 27 L N 2.152 123.300 121.223 -0.126 0.000 2.525 27 L HA 0.064 4.404 4.340 0.000 0.000 0.278 27 L C 1.095 177.802 176.870 -0.273 0.000 1.218 27 L CA 0.051 54.783 54.840 -0.180 0.000 0.878 27 L CB 0.108 42.110 42.059 -0.095 0.000 1.127 27 L HN 0.653 nan 8.230 nan 0.000 0.492 28 G N 3.153 111.598 108.800 -0.591 0.000 2.559 28 G HA2 0.046 4.006 3.960 0.000 0.000 0.235 28 G HA3 0.046 4.006 3.960 0.000 0.000 0.235 28 G C -0.255 174.514 174.900 -0.219 0.000 1.266 28 G CA -0.605 44.021 45.100 -0.789 0.000 0.847 28 G HN 0.612 nan 8.290 nan 0.000 0.583 29 K N -0.044 120.366 120.400 0.017 0.000 2.379 29 K HA 0.341 4.661 4.320 0.000 0.000 0.284 29 K C -0.651 176.115 176.600 0.276 0.000 1.044 29 K CA -0.300 56.062 56.287 0.126 0.000 0.974 29 K CB 1.790 34.340 32.500 0.084 0.000 0.962 29 K HN 0.211 nan 8.250 nan 0.000 0.474 30 V N 4.109 124.140 119.914 0.195 0.000 2.567 30 V HA 0.169 4.289 4.120 0.000 0.000 0.298 30 V C -1.008 175.126 176.094 0.067 0.000 1.047 30 V CA -0.839 61.551 62.300 0.150 0.000 0.880 30 V CB 1.890 33.826 31.823 0.188 0.000 1.009 30 V HN 0.483 nan 8.190 nan 0.000 0.429 31 V N 5.962 125.895 119.914 0.033 0.000 2.432 31 V HA 0.431 4.551 4.120 0.000 0.000 0.271 31 V C 0.539 176.618 176.094 -0.024 0.000 1.046 31 V CA 0.029 62.334 62.300 0.008 0.000 0.945 31 V CB 1.233 33.061 31.823 0.008 0.000 0.992 31 V HN 0.958 nan 8.190 nan 0.000 0.471 32 T N 5.228 119.763 114.554 -0.031 0.000 3.250 32 T HA 0.310 4.660 4.350 0.000 0.000 0.391 32 T C -0.156 174.486 174.700 -0.096 0.000 1.502 32 T CA -0.658 61.401 62.100 -0.068 0.000 1.320 32 T CB 0.047 68.890 68.868 -0.042 0.000 1.102 32 T HN 0.545 nan 8.240 nan 0.000 0.610 33 K N 2.866 123.172 120.400 -0.156 0.000 2.276 33 K HA 0.304 4.624 4.320 0.000 0.000 0.285 33 K C 0.040 176.426 176.600 -0.358 0.000 1.062 33 K CA -0.722 55.458 56.287 -0.180 0.000 0.918 33 K CB 0.876 33.309 32.500 -0.112 0.000 1.055 33 K HN 0.111 nan 8.250 nan 0.000 0.477 34 K N 3.839 124.135 120.400 -0.173 0.000 2.263 34 K HA 0.255 4.575 4.320 0.000 0.000 0.272 34 K C -0.011 176.619 176.600 0.050 0.000 1.033 34 K CA -0.344 55.861 56.287 -0.138 0.000 0.884 34 K CB 0.497 32.967 32.500 -0.050 0.000 1.107 34 K HN 0.283 nan 8.250 nan 0.000 0.460 35 F N 0.530 120.481 119.950 0.002 0.000 2.137 35 F HA 0.026 4.553 4.527 0.000 0.000 0.238 35 F C 2.446 178.246 175.800 0.001 0.000 0.875 35 F CA -0.801 57.199 58.000 0.001 0.000 1.146 35 F CB -0.789 38.211 39.000 -0.001 0.000 1.988 35 F HN 0.537 nan 8.300 nan 0.000 0.595 36 S N 1.328 117.170 115.700 0.237 0.000 2.523 36 S HA -0.265 4.205 4.470 0.000 0.000 0.226 36 S C 0.813 175.464 174.600 0.085 0.000 1.062 36 S CA 1.520 59.779 58.200 0.098 0.000 1.207 36 S CB -1.461 61.764 63.200 0.042 0.000 1.151 36 S HN 0.682 nan 8.310 nan 0.000 0.408 37 N N 0.422 119.169 118.700 0.079 0.000 2.558 37 N HA 0.255 4.995 4.740 0.000 0.000 0.281 37 N C 0.022 175.564 175.510 0.052 0.000 1.219 37 N CA 0.192 53.273 53.050 0.053 0.000 0.942 37 N CB 0.517 39.026 38.487 0.037 0.000 1.241 37 N HN 0.409 nan 8.380 nan 0.000 0.511 38 Q N 0.535 120.372 119.800 0.061 0.000 2.374 38 Q HA -0.240 4.100 4.340 0.000 0.000 0.218 38 Q C -0.544 175.476 176.000 0.034 0.000 0.691 38 Q CA 0.892 56.717 55.803 0.037 0.000 1.340 38 Q CB -1.821 26.928 28.738 0.019 0.000 1.498 38 Q HN 0.772 nan 8.270 nan 0.000 0.739 39 E N 0.514 120.762 120.200 0.080 0.000 2.606 39 E HA 0.072 4.422 4.350 0.000 0.000 0.248 39 E C -0.760 175.832 176.600 -0.014 0.000 1.005 39 E CA 0.827 57.279 56.400 0.087 0.000 0.946 39 E CB 0.440 30.262 29.700 0.203 0.000 0.928 39 E HN 0.226 nan 8.360 nan 0.000 0.494 40 T N 5.121 119.637 114.554 -0.063 0.000 2.794 40 T HA 0.149 4.499 4.350 0.000 0.000 0.296 40 T C -0.529 174.029 174.700 -0.236 0.000 0.949 40 T CA -0.419 61.595 62.100 -0.144 0.000 1.101 40 T CB 0.554 69.369 68.868 -0.088 0.000 0.905 40 T HN 0.437 nan 8.240 nan 0.000 0.516 41 C N 4.695 123.752 119.300 -0.405 0.000 2.345 41 C HA 0.754 5.214 4.460 0.000 0.000 0.323 41 C C -0.205 174.642 174.990 -0.239 0.000 1.276 41 C CA -0.406 58.372 59.018 -0.399 0.000 1.543 41 C CB -0.087 27.190 27.740 -0.771 0.000 2.211 41 C HN 0.729 nan 8.230 nan 0.000 0.493 42 V N 4.395 124.218 119.914 -0.151 0.000 2.735 42 V HA 0.633 4.753 4.120 0.000 0.000 0.310 42 V C -0.568 175.475 176.094 -0.084 0.000 1.061 42 V CA -0.586 61.650 62.300 -0.107 0.000 0.913 42 V CB 2.011 33.777 31.823 -0.096 0.000 1.005 42 V HN 0.858 nan 8.190 nan 0.000 0.428 43 E N 2.626 122.787 120.200 -0.066 0.000 2.278 43 E HA 0.457 4.807 4.350 0.000 0.000 0.272 43 E C -1.301 175.271 176.600 -0.047 0.000 0.890 43 E CA -0.733 55.637 56.400 -0.051 0.000 0.770 43 E CB 1.791 31.477 29.700 -0.024 0.000 1.212 43 E HN 0.537 nan 8.360 nan 0.000 0.415 44 I N 3.459 123.981 120.570 -0.080 0.000 2.494 44 I HA 0.075 4.245 4.170 0.000 0.000 0.289 44 I C 1.426 177.555 176.117 0.020 0.000 1.106 44 I CA 0.628 61.877 61.300 -0.085 0.000 1.369 44 I CB 0.091 37.981 38.000 -0.184 0.000 1.410 44 I HN 0.772 nan 8.210 nan 0.000 0.523 45 G N 6.293 115.147 108.800 0.090 0.000 3.124 45 G HA2 0.090 4.050 3.960 0.000 0.000 0.212 45 G HA3 0.090 4.050 3.960 0.000 0.000 0.212 45 G C 0.395 175.354 174.900 0.099 0.000 1.181 45 G CA -0.065 45.087 45.100 0.085 0.000 0.803 45 G HN 0.792 nan 8.290 nan 0.000 0.529 46 E N -1.805 118.472 120.200 0.129 0.000 2.407 46 E HA 0.414 4.764 4.350 0.000 0.000 0.279 46 E C -1.220 175.449 176.600 0.116 0.000 1.012 46 E CA -0.938 55.532 56.400 0.117 0.000 0.800 46 E CB 0.450 30.228 29.700 0.130 0.000 1.276 46 E HN -0.074 nan 8.360 nan 0.000 0.452 47 S N 0.315 116.065 115.700 0.083 0.000 2.533 47 S HA 0.125 4.595 4.470 0.000 0.000 0.282 47 S C 0.683 175.341 174.600 0.096 0.000 1.304 47 S CA 0.049 58.290 58.200 0.068 0.000 1.063 47 S CB 0.576 63.805 63.200 0.047 0.000 0.881 47 S HN 0.801 nan 8.310 nan 0.000 0.493 48 V N 3.164 123.127 119.914 0.083 0.000 3.276 48 V HA 0.465 4.585 4.120 0.000 0.000 0.319 48 V C 0.699 176.831 176.094 0.062 0.000 1.427 48 V CA -0.554 61.807 62.300 0.102 0.000 1.102 48 V CB -0.767 31.119 31.823 0.105 0.000 1.020 48 V HN 0.826 nan 8.190 nan 0.000 0.456 49 R N 1.745 122.272 120.500 0.045 0.000 2.486 49 R HA 0.340 4.680 4.340 0.000 0.000 0.303 49 R C 1.433 177.756 176.300 0.037 0.000 0.958 49 R CA 1.333 57.452 56.100 0.032 0.000 1.077 49 R CB -0.069 30.246 30.300 0.026 0.000 0.921 49 R HN 0.951 nan 8.270 nan 0.000 0.406 50 G N 2.982 111.802 108.800 0.033 0.000 2.168 50 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 50 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 50 G C -0.291 174.640 174.900 0.052 0.000 0.997 50 G CA 0.594 45.716 45.100 0.037 0.000 0.708 50 G HN 0.670 nan 8.290 nan 0.000 0.520 51 E N -0.172 120.064 120.200 0.060 0.000 2.227 51 E HA 0.416 4.766 4.350 0.000 0.000 0.268 51 E C -1.028 175.622 176.600 0.083 0.000 0.990 51 E CA -0.939 55.512 56.400 0.084 0.000 0.856 51 E CB 1.153 30.910 29.700 0.096 0.000 1.159 51 E HN 0.078 nan 8.360 nan 0.000 0.401 52 D N 1.700 122.177 120.400 0.128 0.000 2.422 52 D HA 0.155 4.795 4.640 0.000 0.000 0.227 52 D C -1.156 175.186 176.300 0.070 0.000 1.190 52 D CA -0.236 53.838 54.000 0.123 0.000 0.905 52 D CB 0.415 41.436 40.800 0.368 0.000 1.034 52 D HN 0.004 nan 8.370 nan 0.000 0.507 53 V N 4.794 124.657 119.914 -0.085 0.000 2.439 53 V HA 0.279 4.399 4.120 0.000 0.000 0.282 53 V C -0.529 175.393 176.094 -0.286 0.000 1.039 53 V CA -0.518 61.778 62.300 -0.008 0.000 0.913 53 V CB 0.822 32.687 31.823 0.070 0.000 0.983 53 V HN 0.346 nan 8.190 nan 0.000 0.460 54 Y N 4.704 125.076 120.300 0.120 0.000 2.331 54 Y HA 0.622 5.172 4.550 0.000 0.000 0.334 54 Y C 0.018 176.003 175.900 0.142 0.000 0.960 54 Y CA -0.731 57.426 58.100 0.094 0.000 1.130 54 Y CB 1.480 39.967 38.460 0.044 0.000 1.164 54 Y HN 0.437 nan 8.280 nan 0.000 0.458 55 I N 4.378 125.070 120.570 0.203 0.000 2.330 55 I HA 0.360 4.530 4.170 0.000 0.000 0.289 55 I C -0.763 175.441 176.117 0.144 0.000 1.001 55 I CA -0.920 60.487 61.300 0.178 0.000 1.193 55 I CB 1.183 39.241 38.000 0.096 0.000 1.345 55 I HN 0.250 nan 8.210 nan 0.000 0.461 56 V N 6.413 126.410 119.914 0.139 0.000 2.406 56 V HA 0.135 4.255 4.120 0.000 0.000 0.272 56 V C 0.460 176.600 176.094 0.075 0.000 1.043 56 V CA -0.726 61.636 62.300 0.104 0.000 0.915 56 V CB 1.162 33.040 31.823 0.092 0.000 0.988 56 V HN 0.783 nan 8.190 nan 0.000 0.466 57 Q N 4.107 123.940 119.800 0.055 0.000 2.427 57 Q HA -0.020 4.320 4.340 0.000 0.000 0.310 57 Q C 0.152 176.162 176.000 0.017 0.000 1.167 57 Q CA 0.690 56.507 55.803 0.022 0.000 0.991 57 Q CB 0.382 29.122 28.738 0.004 0.000 1.287 57 Q HN 0.644 nan 8.270 nan 0.000 0.443 58 S N -0.152 115.539 115.700 -0.015 0.000 2.617 58 S HA 0.615 5.085 4.470 0.000 0.000 0.269 58 S C 0.499 175.048 174.600 -0.085 0.000 1.292 58 S CA -0.016 58.159 58.200 -0.042 0.000 1.010 58 S CB 0.452 63.599 63.200 -0.088 0.000 0.944 58 S HN 0.748 nan 8.310 nan 0.000 0.536 59 G N 0.355 109.074 108.800 -0.134 0.000 3.774 59 G HA2 0.155 4.115 3.960 0.000 0.000 0.287 59 G HA3 0.155 4.115 3.960 0.000 0.000 0.287 59 G C 0.381 174.979 174.900 -0.503 0.000 1.030 59 G CA -0.161 44.862 45.100 -0.127 0.000 0.824 59 G HN 0.863 nan 8.290 nan 0.000 0.518 60 C N -0.016 118.765 119.300 -0.865 0.000 2.865 60 C HA 0.674 5.134 4.460 0.000 0.000 0.545 60 C C 1.971 176.784 174.990 -0.294 0.000 1.154 60 C CA -0.685 57.795 59.018 -0.896 0.000 1.375 60 C CB -1.383 25.916 27.740 -0.735 0.000 1.627 60 C HN 0.785 nan 8.230 nan 0.000 0.623 61 G N 1.232 109.926 108.800 -0.175 0.000 4.608 61 G HA2 -0.337 3.624 3.960 0.000 0.000 0.352 61 G HA3 -0.337 3.624 3.960 0.000 0.000 0.352 61 G C 0.422 175.270 174.900 -0.087 0.000 1.395 61 G CA 0.741 45.791 45.100 -0.083 0.000 1.148 61 G HN 0.730 nan 8.290 nan 0.000 0.804 62 E N 1.999 122.155 120.200 -0.074 0.000 2.558 62 E HA 0.066 4.416 4.350 0.000 0.000 0.235 62 E C 1.706 178.270 176.600 -0.059 0.000 1.217 62 E CA 0.404 56.771 56.400 -0.055 0.000 0.955 62 E CB -0.171 29.506 29.700 -0.039 0.000 1.027 62 E HN 0.494 nan 8.360 nan 0.000 0.491 63 I N 4.277 124.810 120.570 -0.061 0.000 2.208 63 I HA -0.355 3.815 4.170 0.000 0.000 0.245 63 I C 1.423 177.543 176.117 0.006 0.000 1.097 63 I CA 1.069 62.334 61.300 -0.057 0.000 1.363 63 I CB 0.163 38.092 38.000 -0.120 0.000 1.051 63 I HN 0.354 nan 8.210 nan 0.000 0.413 64 N N 1.022 119.744 118.700 0.036 0.000 2.188 64 N HA -0.178 4.562 4.740 0.000 0.000 0.184 64 N C 1.388 176.900 175.510 0.004 0.000 1.018 64 N CA 1.426 54.505 53.050 0.048 0.000 0.858 64 N CB -0.520 38.001 38.487 0.056 0.000 0.989 64 N HN 0.426 nan 8.380 nan 0.000 0.426 65 D N 0.985 121.377 120.400 -0.013 0.000 2.117 65 D HA -0.067 4.574 4.640 0.000 0.000 0.198 65 D C 1.508 177.784 176.300 -0.040 0.000 0.982 65 D CA 0.803 54.786 54.000 -0.028 0.000 0.828 65 D CB -0.345 40.435 40.800 -0.033 0.000 0.967 65 D HN 0.169 nan 8.370 nan 0.000 0.464 66 N N 0.548 119.218 118.700 -0.049 0.000 2.120 66 N HA -0.116 4.624 4.740 0.000 0.000 0.188 66 N C 1.808 177.289 175.510 -0.048 0.000 1.024 66 N CA 0.314 53.328 53.050 -0.059 0.000 0.852 66 N CB -0.502 37.937 38.487 -0.079 0.000 1.003 66 N HN 0.133 nan 8.380 nan 0.000 0.424 67 L N 0.426 121.627 121.223 -0.037 0.000 2.017 67 L HA -0.036 4.304 4.340 0.000 0.000 0.208 67 L C 2.012 178.860 176.870 -0.038 0.000 1.073 67 L CA 1.557 56.374 54.840 -0.039 0.000 0.745 67 L CB -0.540 41.508 42.059 -0.019 0.000 0.894 67 L HN 0.086 nan 8.230 nan 0.000 0.432 68 M N -0.507 119.073 119.600 -0.033 0.000 2.086 68 M HA -0.236 4.244 4.480 0.000 0.000 0.261 68 M C 2.288 178.563 176.300 -0.041 0.000 1.067 68 M CA 1.821 57.099 55.300 -0.036 0.000 1.116 68 M CB -1.186 31.396 32.600 -0.031 0.000 1.348 68 M HN 0.465 nan 8.290 nan 0.000 0.407 69 E N 0.195 120.369 120.200 -0.044 0.000 2.097 69 E HA -0.254 4.096 4.350 0.000 0.000 0.196 69 E C 2.012 178.586 176.600 -0.044 0.000 1.000 69 E CA 1.413 57.783 56.400 -0.049 0.000 0.804 69 E CB -0.125 29.546 29.700 -0.048 0.000 0.740 69 E HN 0.310 nan 8.360 nan 0.000 0.454 70 L N 0.824 122.025 121.223 -0.037 0.000 2.017 70 L HA -0.153 4.187 4.340 0.000 0.000 0.208 70 L C 2.132 178.985 176.870 -0.030 0.000 1.073 70 L CA 1.567 56.391 54.840 -0.028 0.000 0.745 70 L CB -0.488 41.556 42.059 -0.025 0.000 0.894 70 L HN 0.212 nan 8.230 nan 0.000 0.432 71 L N -0.822 120.383 121.223 -0.031 0.000 2.012 71 L HA -0.246 4.094 4.340 0.000 0.000 0.210 71 L C 2.571 179.420 176.870 -0.035 0.000 1.073 71 L CA 1.733 56.557 54.840 -0.027 0.000 0.748 71 L CB -0.523 41.520 42.059 -0.028 0.000 0.891 71 L HN 0.283 nan 8.230 nan 0.000 0.431 72 I N -0.933 119.611 120.570 -0.043 0.000 2.286 72 I HA -0.318 3.852 4.170 0.000 0.000 0.248 72 I C 2.639 178.715 176.117 -0.069 0.000 1.115 72 I CA 1.322 62.591 61.300 -0.051 0.000 1.392 72 I CB -0.160 37.807 38.000 -0.055 0.000 1.065 72 I HN 0.258 nan 8.210 nan 0.000 0.418 73 M N 0.044 119.599 119.600 -0.076 0.000 2.067 73 M HA -0.223 4.257 4.480 0.000 0.000 0.260 73 M C 2.465 178.698 176.300 -0.112 0.000 1.069 73 M CA 2.061 57.294 55.300 -0.112 0.000 1.117 73 M CB -0.444 32.094 32.600 -0.104 0.000 1.334 73 M HN 0.174 nan 8.290 nan 0.000 0.407 74 I N 0.334 120.862 120.570 -0.070 0.000 2.151 74 I HA -0.400 3.770 4.170 0.000 0.000 0.243 74 I C 2.409 178.492 176.117 -0.055 0.000 1.080 74 I CA 1.582 62.850 61.300 -0.054 0.000 1.339 74 I CB -0.733 37.255 38.000 -0.020 0.000 1.039 74 I HN 0.495 nan 8.210 nan 0.000 0.409 75 N N 0.890 119.561 118.700 -0.048 0.000 2.084 75 N HA -0.205 4.535 4.740 0.000 0.000 0.190 75 N C 1.968 177.446 175.510 -0.054 0.000 1.030 75 N CA 1.553 54.578 53.050 -0.041 0.000 0.849 75 N CB 0.033 38.500 38.487 -0.033 0.000 1.012 75 N HN 0.366 nan 8.380 nan 0.000 0.423 76 A N 0.733 123.508 122.820 -0.075 0.000 1.908 76 A HA -0.153 4.167 4.320 0.000 0.000 0.218 76 A C 2.723 180.246 177.584 -0.101 0.000 1.181 76 A CA 1.399 53.383 52.037 -0.088 0.000 0.627 76 A CB -0.986 17.946 19.000 -0.113 0.000 0.818 76 A HN 0.604 nan 8.150 nan 0.000 0.445 77 C N -1.187 118.036 119.300 -0.128 0.000 2.440 77 C HA -0.009 4.451 4.460 0.000 0.000 0.278 77 C C 2.676 177.628 174.990 -0.064 0.000 1.295 77 C CA 1.355 60.302 59.018 -0.119 0.000 1.738 77 C CB -0.860 26.794 27.740 -0.144 0.000 1.987 77 C HN 0.628 nan 8.230 nan 0.000 0.492 78 K N 1.847 122.216 120.400 -0.051 0.000 2.001 78 K HA -0.033 4.287 4.320 0.000 0.000 0.208 78 K C 1.717 178.303 176.600 -0.023 0.000 1.048 78 K CA 1.393 57.663 56.287 -0.030 0.000 0.932 78 K CB -0.556 31.930 32.500 -0.023 0.000 0.715 78 K HN 0.662 nan 8.250 nan 0.000 0.437 79 I N -2.482 118.073 120.570 -0.026 0.000 2.916 79 I HA 0.032 4.202 4.170 0.000 0.000 0.267 79 I C 1.286 177.393 176.117 -0.018 0.000 1.263 79 I CA 1.204 62.492 61.300 -0.019 0.000 1.471 79 I CB -0.228 37.761 38.000 -0.019 0.000 1.089 79 I HN -0.017 nan 8.210 nan 0.000 0.468 80 A N 0.505 123.310 122.820 -0.025 0.000 2.462 80 A HA 0.375 4.695 4.320 0.000 0.000 0.261 80 A C 1.187 178.766 177.584 -0.008 0.000 1.323 80 A CA 0.233 52.259 52.037 -0.018 0.000 0.913 80 A CB -0.438 18.544 19.000 -0.029 0.000 1.028 80 A HN 0.457 nan 8.150 nan 0.000 0.511 81 S N -1.692 114.004 115.700 -0.007 0.000 3.672 81 S HA -0.173 4.297 4.470 0.000 0.000 0.319 81 S C 0.647 175.250 174.600 0.006 0.000 1.151 81 S CA 0.342 58.543 58.200 0.001 0.000 0.911 81 S CB -2.309 60.894 63.200 0.006 0.000 0.939 81 S HN 1.835 nan 8.310 nan 0.000 0.524 82 A N 1.021 123.841 122.820 0.000 0.000 2.531 82 A HA 0.529 4.849 4.320 0.000 0.000 0.236 82 A C 1.453 179.041 177.584 0.006 0.000 1.062 82 A CA 0.700 52.741 52.037 0.007 0.000 0.760 82 A CB 0.246 19.241 19.000 -0.007 0.000 0.995 82 A HN 0.800 nan 8.150 nan 0.000 0.501 83 S N 1.509 117.219 115.700 0.016 0.000 2.368 83 S HA -0.028 4.442 4.470 0.000 0.000 0.224 83 S C 0.999 175.600 174.600 0.001 0.000 1.029 83 S CA 1.456 59.665 58.200 0.015 0.000 0.988 83 S CB -0.143 63.075 63.200 0.030 0.000 0.838 83 S HN 0.834 nan 8.310 nan 0.000 0.462 84 R N -0.466 120.025 120.500 -0.016 0.000 2.604 84 R HA 0.544 4.884 4.340 0.000 0.000 0.270 84 R C -2.322 173.918 176.300 -0.101 0.000 1.052 84 R CA -0.546 55.526 56.100 -0.048 0.000 0.902 84 R CB 1.966 32.234 30.300 -0.053 0.000 1.233 84 R HN 0.121 nan 8.270 nan 0.000 0.455 85 V N 2.760 122.615 119.914 -0.098 0.000 2.443 85 V HA 0.426 4.546 4.120 0.000 0.000 0.293 85 V C -0.557 175.461 176.094 -0.127 0.000 1.021 85 V CA -0.634 61.592 62.300 -0.123 0.000 0.848 85 V CB 1.874 33.660 31.823 -0.061 0.000 0.998 85 V HN 0.796 nan 8.190 nan 0.000 0.424 86 T N 4.307 118.714 114.554 -0.246 0.000 2.771 86 T HA 0.655 5.005 4.350 0.000 0.000 0.281 86 T C 0.207 174.900 174.700 -0.013 0.000 0.982 86 T CA -0.234 61.788 62.100 -0.130 0.000 0.978 86 T CB 1.575 70.265 68.868 -0.296 0.000 0.930 86 T HN 0.877 nan 8.240 nan 0.000 0.447 87 A N 3.205 126.057 122.820 0.054 0.000 2.309 87 A HA 0.582 4.902 4.320 0.000 0.000 0.290 87 A C 0.004 177.660 177.584 0.120 0.000 1.206 87 A CA -0.528 51.556 52.037 0.079 0.000 0.850 87 A CB 0.236 19.278 19.000 0.069 0.000 1.118 87 A HN 0.694 nan 8.150 nan 0.000 0.523 88 V N 4.998 124.993 119.914 0.134 0.000 2.304 88 V HA 0.252 4.372 4.120 0.000 0.000 0.269 88 V C -0.207 175.951 176.094 0.106 0.000 1.036 88 V CA 0.194 62.579 62.300 0.143 0.000 0.840 88 V CB 0.208 32.128 31.823 0.161 0.000 1.036 88 V HN 0.702 nan 8.190 nan 0.000 0.466 89 I N 7.164 127.800 120.570 0.111 0.000 2.697 89 I HA 0.277 4.447 4.170 0.000 0.000 0.279 89 I C -1.693 174.487 176.117 0.105 0.000 1.171 89 I CA -1.703 59.651 61.300 0.089 0.000 1.135 89 I CB 1.463 39.519 38.000 0.094 0.000 1.445 89 I HN 0.379 nan 8.210 nan 0.000 0.541 90 P HA -0.181 nan 4.420 nan 0.000 0.216 90 P C 0.510 177.883 177.300 0.122 0.000 1.153 90 P CA 1.205 64.378 63.100 0.122 0.000 0.858 90 P CB 0.204 31.968 31.700 0.106 0.000 0.789 91 C N -0.198 119.094 119.300 -0.014 0.000 2.291 91 C HA 0.478 4.938 4.460 0.000 0.000 0.322 91 C C -0.233 174.679 174.990 -0.131 0.000 1.205 91 C CA -1.370 57.478 59.018 -0.283 0.000 1.495 91 C CB -2.122 25.424 27.740 -0.324 0.000 2.127 91 C HN 0.041 nan 8.230 nan 0.000 0.452 92 F N 9.298 129.140 119.950 -0.180 0.000 2.506 92 F HA 0.376 4.903 4.527 0.000 0.000 0.371 92 F C -1.502 174.276 175.800 -0.036 0.000 1.078 92 F CA -1.320 56.657 58.000 -0.040 0.000 1.195 92 F CB 0.831 39.847 39.000 0.028 0.000 1.099 92 F HN 0.511 nan 8.300 nan 0.000 0.548 93 P HA 0.058 nan 4.420 nan 0.000 0.275 93 P C -0.848 176.486 177.300 0.058 0.000 1.227 93 P CA 0.234 63.228 63.100 -0.176 0.000 0.781 93 P CB 0.344 31.962 31.700 -0.138 0.000 0.906 94 Y N -0.284 119.996 120.300 -0.032 0.000 4.798 94 Y HA -0.314 4.236 4.550 0.000 0.000 0.237 94 Y C 1.922 177.910 175.900 0.146 0.000 1.017 94 Y CA 0.783 58.906 58.100 0.038 0.000 2.010 94 Y CB -2.679 35.797 38.460 0.027 0.000 1.582 94 Y HN 0.502 nan 8.280 nan 0.000 0.621 95 A N 0.136 123.131 122.820 0.291 0.000 1.978 95 A HA -0.233 4.087 4.320 0.000 0.000 0.220 95 A C 2.267 179.920 177.584 0.115 0.000 1.170 95 A CA 1.864 54.079 52.037 0.298 0.000 0.636 95 A CB -0.390 18.779 19.000 0.283 0.000 0.810 95 A HN 0.558 nan 8.150 nan 0.000 0.448 96 R N -0.376 120.078 120.500 -0.077 0.000 2.092 96 R HA -0.079 4.261 4.340 0.000 0.000 0.231 96 R C 0.595 176.910 176.300 0.025 0.000 1.119 96 R CA 1.048 57.023 56.100 -0.208 0.000 0.970 96 R CB -0.245 29.887 30.300 -0.280 0.000 0.864 96 R HN 0.641 nan 8.270 nan 0.000 0.440 97 Q N 1.698 121.561 119.800 0.105 0.000 3.223 97 Q HA -0.028 4.312 4.340 0.000 0.000 0.299 97 Q C -0.198 175.919 176.000 0.194 0.000 1.385 97 Q CA -0.052 55.839 55.803 0.147 0.000 0.942 97 Q CB 0.239 29.091 28.738 0.191 0.000 1.748 97 Q HN 0.310 nan 8.270 nan 0.000 0.523 98 D N 0.098 120.627 120.400 0.215 0.000 2.431 98 D HA 0.031 4.672 4.640 0.000 0.000 0.213 98 D C -0.095 176.375 176.300 0.283 0.000 1.130 98 D CA -0.049 54.151 54.000 0.334 0.000 0.834 98 D CB 0.370 41.358 40.800 0.313 0.000 0.985 98 D HN 0.324 nan 8.370 nan 0.000 0.504 99 K N -1.328 119.168 120.400 0.160 0.000 2.607 99 K HA 0.364 4.684 4.320 0.000 0.000 0.287 99 K C -0.019 176.619 176.600 0.064 0.000 0.996 99 K CA -0.954 55.397 56.287 0.107 0.000 0.876 99 K CB 1.506 34.070 32.500 0.107 0.000 1.496 99 K HN -0.347 nan 8.250 nan 0.000 0.415 100 K N 0.322 120.746 120.400 0.040 0.000 2.097 100 K HA -0.135 4.185 4.320 0.000 0.000 0.205 100 K C -0.404 176.216 176.600 0.033 0.000 1.050 100 K CA 1.574 57.876 56.287 0.026 0.000 0.938 100 K CB -0.371 32.136 32.500 0.012 0.000 0.718 100 K HN 0.930 nan 8.250 nan 0.000 0.442 101 D N 0.665 121.089 120.400 0.040 0.000 2.746 101 D HA -0.182 4.458 4.640 0.000 0.000 0.236 101 D C -0.924 175.396 176.300 0.033 0.000 1.129 101 D CA 0.902 54.927 54.000 0.042 0.000 0.691 101 D CB -1.046 39.785 40.800 0.051 0.000 1.077 101 D HN 0.346 nan 8.370 nan 0.000 0.432 102 K N -2.027 118.389 120.400 0.026 0.000 3.281 102 K HA -0.186 4.134 4.320 0.000 0.000 0.295 102 K C -0.311 176.300 176.600 0.019 0.000 1.233 102 K CA 1.125 57.424 56.287 0.021 0.000 0.866 102 K CB -2.003 30.511 32.500 0.024 0.000 1.265 102 K HN 0.334 nan 8.250 nan 0.000 0.482 103 S N -0.378 115.333 115.700 0.018 0.000 2.677 103 S HA 0.420 4.890 4.470 0.000 0.000 0.304 103 S C 0.030 174.636 174.600 0.009 0.000 1.108 103 S CA -0.926 57.283 58.200 0.015 0.000 0.944 103 S CB 1.829 65.040 63.200 0.018 0.000 1.127 103 S HN 0.220 nan 8.310 nan 0.000 0.511 104 R N 1.296 121.800 120.500 0.006 0.000 4.556 104 R HA 0.384 4.724 4.340 0.000 0.000 0.197 104 R C -0.157 176.143 176.300 0.000 0.000 1.791 104 R CA -0.155 55.946 56.100 0.001 0.000 1.526 104 R CB -0.372 29.927 30.300 -0.001 0.000 1.410 104 R HN 0.531 nan 8.270 nan 0.000 0.826 105 A N 1.728 124.550 122.820 0.003 0.000 2.294 105 A HA 0.622 4.942 4.320 0.000 0.000 0.330 105 A C -2.174 175.407 177.584 -0.004 0.000 1.133 105 A CA -1.581 50.460 52.037 0.006 0.000 0.836 105 A CB 0.524 19.535 19.000 0.019 0.000 1.190 105 A HN 0.224 nan 8.150 nan 0.000 0.492 106 P HA 0.345 nan 4.420 nan 0.000 0.277 106 P C -0.801 176.487 177.300 -0.020 0.000 1.240 106 P CA -0.091 62.993 63.100 -0.027 0.000 0.798 106 P CB 0.679 32.360 31.700 -0.032 0.000 0.979 107 I N 1.654 122.188 120.570 -0.059 0.000 2.234 107 I HA 0.032 4.203 4.170 0.000 0.000 0.287 107 I C 1.442 177.513 176.117 -0.078 0.000 1.131 107 I CA 0.001 61.262 61.300 -0.066 0.000 1.335 107 I CB -0.381 37.523 38.000 -0.160 0.000 1.511 107 I HN 0.240 nan 8.210 nan 0.000 0.588 108 S N 2.961 118.657 115.700 -0.007 0.000 2.400 108 S HA -0.224 4.246 4.470 0.000 0.000 0.232 108 S C 2.293 176.908 174.600 0.024 0.000 1.025 108 S CA 1.624 59.799 58.200 -0.042 0.000 0.993 108 S CB 0.006 63.210 63.200 0.006 0.000 0.808 108 S HN 0.789 nan 8.310 nan 0.000 0.478 109 A N 1.386 124.320 122.820 0.190 0.000 1.969 109 A HA -0.086 4.234 4.320 0.000 0.000 0.218 109 A C 2.001 179.736 177.584 0.253 0.000 1.169 109 A CA 1.768 54.042 52.037 0.395 0.000 0.635 109 A CB -0.398 18.939 19.000 0.560 0.000 0.810 109 A HN 0.343 nan 8.150 nan 0.000 0.445 110 K N 0.187 120.486 120.400 -0.170 0.000 2.103 110 K HA 0.050 4.370 4.320 0.000 0.000 0.204 110 K C 1.752 178.198 176.600 -0.256 0.000 1.052 110 K CA 1.016 57.006 56.287 -0.494 0.000 0.945 110 K CB -0.599 31.357 32.500 -0.907 0.000 0.722 110 K HN 0.400 nan 8.250 nan 0.000 0.443 111 L N 0.314 121.425 121.223 -0.188 0.000 1.989 111 L HA -0.205 4.135 4.340 0.000 0.000 0.211 111 L C 1.946 178.742 176.870 -0.123 0.000 1.071 111 L CA 1.825 56.570 54.840 -0.159 0.000 0.749 111 L CB -0.469 41.486 42.059 -0.174 0.000 0.890 111 L HN 0.064 nan 8.230 nan 0.000 0.431 112 V N 0.392 120.257 119.914 -0.082 0.000 2.287 112 V HA -0.332 3.788 4.120 0.000 0.000 0.248 112 V C 2.891 179.004 176.094 0.033 0.000 1.053 112 V CA 1.792 64.070 62.300 -0.035 0.000 1.027 112 V CB -1.247 30.561 31.823 -0.025 0.000 0.646 112 V HN 0.616 nan 8.190 nan 0.000 0.447 113 A N 0.569 123.393 122.820 0.006 0.000 1.892 113 A HA -0.307 4.013 4.320 0.000 0.000 0.218 113 A C 2.072 179.522 177.584 -0.223 0.000 1.188 113 A CA 2.451 54.236 52.037 -0.419 0.000 0.631 113 A CB -0.809 17.609 19.000 -0.969 0.000 0.822 113 A HN 0.604 nan 8.150 nan 0.000 0.447 114 N N -0.441 118.156 118.700 -0.171 0.000 2.120 114 N HA -0.107 4.633 4.740 0.000 0.000 0.188 114 N C 1.766 177.256 175.510 -0.035 0.000 1.024 114 N CA 1.781 54.773 53.050 -0.096 0.000 0.852 114 N CB -0.460 37.960 38.487 -0.111 0.000 1.003 114 N HN 0.602 nan 8.380 nan 0.000 0.424 115 M N 0.061 119.640 119.600 -0.035 0.000 2.132 115 M HA -0.045 4.435 4.480 0.000 0.000 0.263 115 M C 1.995 178.309 176.300 0.023 0.000 1.065 115 M CA 1.015 56.303 55.300 -0.019 0.000 1.122 115 M CB -0.297 32.276 32.600 -0.045 0.000 1.365 115 M HN 0.050 nan 8.290 nan 0.000 0.411 116 L N -0.384 120.883 121.223 0.074 0.000 2.012 116 L HA -0.218 4.122 4.340 0.000 0.000 0.210 116 L C 2.663 179.620 176.870 0.144 0.000 1.073 116 L CA 1.280 56.204 54.840 0.140 0.000 0.748 116 L CB -0.659 41.578 42.059 0.296 0.000 0.891 116 L HN 0.276 nan 8.230 nan 0.000 0.431 117 S N -0.709 115.092 115.700 0.167 0.000 2.343 117 S HA -0.207 4.263 4.470 0.000 0.000 0.219 117 S C 1.925 176.566 174.600 0.069 0.000 1.033 117 S CA 1.385 59.668 58.200 0.137 0.000 1.014 117 S CB -0.612 62.671 63.200 0.139 0.000 0.915 117 S HN 0.248 nan 8.310 nan 0.000 0.435 118 V N 1.921 121.858 119.914 0.039 0.000 2.720 118 V HA -0.137 3.983 4.120 0.000 0.000 0.256 118 V C 2.317 178.419 176.094 0.014 0.000 1.082 118 V CA 1.531 63.842 62.300 0.018 0.000 1.101 118 V CB -0.875 30.948 31.823 -0.000 0.000 0.693 118 V HN 0.524 nan 8.190 nan 0.000 0.479 119 A N -0.835 121.997 122.820 0.019 0.000 2.119 119 A HA 0.309 4.629 4.320 0.000 0.000 0.217 119 A C 1.902 179.492 177.584 0.010 0.000 1.153 119 A CA 1.284 53.326 52.037 0.009 0.000 0.692 119 A CB -0.441 18.563 19.000 0.006 0.000 0.799 119 A HN 1.461 nan 8.150 nan 0.000 0.458 120 G N -2.607 106.208 108.800 0.024 0.000 2.148 120 G HA2 0.219 4.179 3.960 0.000 0.000 0.157 120 G HA3 0.219 4.179 3.960 0.000 0.000 0.157 120 G C 0.247 175.163 174.900 0.026 0.000 1.012 120 G CA 0.030 45.142 45.100 0.020 0.000 0.677 120 G HN 1.447 nan 8.290 nan 0.000 0.506 121 A N 0.293 123.142 122.820 0.048 0.000 2.488 121 A HA 0.549 4.869 4.320 0.000 0.000 0.249 121 A C 1.010 178.628 177.584 0.056 0.000 1.083 121 A CA 0.720 52.787 52.037 0.051 0.000 0.768 121 A CB 0.309 19.358 19.000 0.081 0.000 1.017 121 A HN 0.194 nan 8.150 nan 0.000 0.496 122 D N -0.241 120.186 120.400 0.045 0.000 2.367 122 D HA 0.123 4.763 4.640 0.000 0.000 0.207 122 D C 0.006 176.368 176.300 0.103 0.000 1.034 122 D CA 1.175 55.213 54.000 0.062 0.000 0.861 122 D CB 0.181 41.009 40.800 0.046 0.000 0.943 122 D HN 0.789 nan 8.370 nan 0.000 0.515 123 H N -0.813 118.231 119.070 -0.044 0.000 3.121 123 H HA 0.266 4.822 4.556 0.000 0.000 0.337 123 H C -1.665 173.613 175.328 -0.084 0.000 1.198 123 H CA -0.611 55.400 56.048 -0.062 0.000 1.274 123 H CB 1.219 30.960 29.762 -0.035 0.000 1.954 123 H HN -0.290 nan 8.280 nan 0.000 0.531 124 I N 5.265 125.736 120.570 -0.165 0.000 2.509 124 I HA 0.391 4.561 4.170 0.000 0.000 0.293 124 I C -0.448 175.701 176.117 0.053 0.000 1.020 124 I CA -0.604 60.640 61.300 -0.093 0.000 1.088 124 I CB 1.694 39.459 38.000 -0.392 0.000 1.267 124 I HN 0.496 nan 8.210 nan 0.000 0.430 125 I N 4.014 124.670 120.570 0.143 0.000 2.447 125 I HA 0.461 4.631 4.170 0.000 0.000 0.287 125 I C 0.011 176.205 176.117 0.128 0.000 1.023 125 I CA -0.112 61.284 61.300 0.160 0.000 1.083 125 I CB 2.302 40.428 38.000 0.210 0.000 1.245 125 I HN 0.578 nan 8.210 nan 0.000 0.434 126 T N 6.003 120.622 114.554 0.109 0.000 2.812 126 T HA 0.646 4.996 4.350 0.000 0.000 0.294 126 T C -1.533 173.235 174.700 0.115 0.000 1.159 126 T CA -0.647 61.529 62.100 0.127 0.000 1.008 126 T CB 1.933 70.895 68.868 0.156 0.000 1.289 126 T HN 0.557 nan 8.240 nan 0.000 0.514 127 M N 2.336 122.028 119.600 0.153 0.000 2.259 127 M HA 0.416 4.896 4.480 0.000 0.000 0.304 127 M C -1.173 175.249 176.300 0.204 0.000 1.019 127 M CA -0.170 55.219 55.300 0.148 0.000 0.922 127 M CB 1.109 33.797 32.600 0.147 0.000 1.600 127 M HN 0.749 nan 8.290 nan 0.000 0.433 128 D N 3.824 124.272 120.400 0.079 0.000 2.890 128 D HA -0.177 4.463 4.640 0.000 0.000 0.226 128 D C -0.593 175.797 176.300 0.151 0.000 1.207 128 D CA 0.837 54.874 54.000 0.063 0.000 0.764 128 D CB -0.963 39.831 40.800 -0.010 0.000 0.948 128 D HN 0.645 nan 8.370 nan 0.000 0.404 129 L N 1.341 122.588 121.223 0.040 0.000 2.653 129 L HA -0.143 4.197 4.340 0.000 0.000 0.288 129 L C 2.426 179.312 176.870 0.026 0.000 1.243 129 L CA 0.284 55.122 54.840 -0.004 0.000 0.906 129 L CB 0.377 42.350 42.059 -0.143 0.000 1.154 129 L HN 0.441 nan 8.230 nan 0.000 0.498 130 H N 3.434 122.499 119.070 -0.009 0.000 2.353 130 H HA -0.099 4.457 4.556 0.000 0.000 0.298 130 H C 0.387 175.688 175.328 -0.045 0.000 1.103 130 H CA 1.316 57.364 56.048 -0.000 0.000 1.293 130 H CB 0.469 30.243 29.762 0.020 0.000 1.372 130 H HN 0.686 nan 8.280 nan 0.000 0.501 131 A N -0.635 122.117 122.820 -0.113 0.000 2.374 131 A HA 0.375 4.695 4.320 0.000 0.000 0.305 131 A C 1.072 178.526 177.584 -0.217 0.000 1.053 131 A CA -0.080 51.840 52.037 -0.196 0.000 0.726 131 A CB 1.519 20.427 19.000 -0.153 0.000 1.229 131 A HN 0.287 nan 8.150 nan 0.000 0.431 132 S N 0.678 116.256 115.700 -0.203 0.000 2.392 132 S HA -0.230 4.240 4.470 0.000 0.000 0.232 132 S C 1.889 176.343 174.600 -0.244 0.000 1.041 132 S CA 2.467 60.543 58.200 -0.206 0.000 1.026 132 S CB -0.210 62.886 63.200 -0.173 0.000 0.845 132 S HN 0.800 nan 8.310 nan 0.000 0.465 133 Q N 0.548 120.192 119.800 -0.260 0.000 2.291 133 Q HA 0.054 4.394 4.340 0.000 0.000 0.206 133 Q C 1.883 177.527 176.000 -0.594 0.000 0.976 133 Q CA 0.890 56.509 55.803 -0.305 0.000 0.875 133 Q CB -0.355 28.250 28.738 -0.220 0.000 0.927 133 Q HN 0.563 nan 8.270 nan 0.000 0.450 134 I N 0.443 120.554 120.570 -0.764 0.000 2.315 134 I HA -0.383 3.787 4.170 0.000 0.000 0.251 134 I C 2.203 178.009 176.117 -0.518 0.000 1.125 134 I CA 1.236 61.877 61.300 -1.099 0.000 1.392 134 I CB -0.206 37.355 38.000 -0.732 0.000 1.065 134 I HN 0.355 nan 8.210 nan 0.000 0.424 135 Q N 0.074 119.700 119.800 -0.289 0.000 2.112 135 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 135 Q C 2.209 178.236 176.000 0.044 0.000 0.987 135 Q CA 1.638 57.391 55.803 -0.083 0.000 0.858 135 Q CB -0.437 28.224 28.738 -0.127 0.000 0.905 135 Q HN 0.663 nan 8.270 nan 0.000 0.420 136 G N -0.877 107.890 108.800 -0.055 0.000 2.776 136 G HA2 -0.135 3.825 3.960 0.000 0.000 0.209 136 G HA3 -0.135 3.825 3.960 0.000 0.000 0.209 136 G C 0.905 175.939 174.900 0.223 0.000 1.145 136 G CA -0.144 44.990 45.100 0.057 0.000 0.791 136 G HN 0.309 nan 8.290 nan 0.000 0.530 137 F N -0.658 119.274 119.950 -0.031 0.000 2.661 137 F HA 0.260 4.787 4.527 0.000 0.000 0.298 137 F C 0.689 176.311 175.800 -0.297 0.000 1.137 137 F CA -0.506 57.380 58.000 -0.191 0.000 1.454 137 F CB 0.118 38.926 39.000 -0.320 0.000 1.103 137 F HN -0.014 nan 8.300 nan 0.000 0.577 138 F N -0.065 119.969 119.950 0.140 0.000 2.457 138 F HA 0.225 4.752 4.527 0.000 0.000 0.330 138 F C 1.003 176.829 175.800 0.044 0.000 1.069 138 F CA -0.753 57.293 58.000 0.076 0.000 1.009 138 F CB 0.533 39.556 39.000 0.037 0.000 1.276 138 F HN -0.273 nan 8.300 nan 0.000 0.492 139 D N 0.560 121.104 120.400 0.239 0.000 2.433 139 D HA 0.160 4.800 4.640 0.000 0.000 0.211 139 D C 0.220 176.585 176.300 0.107 0.000 1.114 139 D CA 0.425 54.506 54.000 0.134 0.000 0.837 139 D CB 0.522 41.374 40.800 0.086 0.000 0.984 139 D HN 0.334 nan 8.370 nan 0.000 0.505 140 I N -1.216 119.433 120.570 0.131 0.000 2.664 140 I HA 0.473 4.643 4.170 0.000 0.000 0.308 140 I C -2.470 173.600 176.117 -0.078 0.000 0.984 140 I CA -2.338 58.981 61.300 0.032 0.000 1.213 140 I CB 0.509 38.530 38.000 0.035 0.000 1.379 140 I HN -0.389 nan 8.210 nan 0.000 0.501 141 P HA 0.148 nan 4.420 nan 0.000 0.265 141 P C -0.828 176.144 177.300 -0.546 0.000 1.193 141 P CA -0.041 62.880 63.100 -0.298 0.000 0.765 141 P CB 0.764 32.286 31.700 -0.296 0.000 0.823 142 V N 3.644 123.325 119.914 -0.389 0.000 2.495 142 V HA 0.305 4.425 4.120 0.000 0.000 0.298 142 V C -0.233 175.750 176.094 -0.186 0.000 1.031 142 V CA -0.498 61.576 62.300 -0.377 0.000 0.871 142 V CB 2.048 33.655 31.823 -0.360 0.000 0.988 142 V HN 0.418 nan 8.190 nan 0.000 0.432 143 D N 3.413 123.768 120.400 -0.075 0.000 2.392 143 D HA 0.243 4.883 4.640 0.000 0.000 0.228 143 D C -0.445 175.896 176.300 0.068 0.000 1.074 143 D CA -0.152 53.911 54.000 0.104 0.000 0.838 143 D CB 1.531 42.484 40.800 0.256 0.000 1.067 143 D HN 0.532 nan 8.370 nan 0.000 0.511 144 N N 3.540 122.223 118.700 -0.029 0.000 2.699 144 N HA 0.187 4.927 4.740 0.000 0.000 0.232 144 N C -0.602 174.824 175.510 -0.140 0.000 1.027 144 N CA -0.357 52.630 53.050 -0.104 0.000 0.920 144 N CB 0.263 38.633 38.487 -0.194 0.000 1.148 144 N HN 0.275 nan 8.380 nan 0.000 0.509 145 L N 1.590 122.853 121.223 0.065 0.000 2.464 145 L HA 0.318 4.658 4.340 0.000 0.000 0.264 145 L C 0.690 177.586 176.870 0.043 0.000 1.199 145 L CA -0.099 54.845 54.840 0.173 0.000 0.818 145 L CB 0.475 42.639 42.059 0.175 0.000 1.102 145 L HN 0.272 nan 8.230 nan 0.000 0.473 146 M N 1.080 120.731 119.600 0.085 0.000 2.294 146 M HA 0.272 4.752 4.480 0.000 0.000 0.335 146 M C 0.523 176.821 176.300 -0.004 0.000 1.079 146 M CA -0.367 54.935 55.300 0.003 0.000 0.982 146 M CB 1.567 34.173 32.600 0.010 0.000 1.651 146 M HN 0.748 nan 8.290 nan 0.000 0.437 147 A N 1.853 124.645 122.820 -0.047 0.000 2.169 147 A HA -0.013 4.307 4.320 0.000 0.000 0.212 147 A C 1.810 179.362 177.584 -0.054 0.000 1.153 147 A CA 0.765 52.764 52.037 -0.063 0.000 0.756 147 A CB -0.357 18.573 19.000 -0.116 0.000 0.813 147 A HN 0.951 nan 8.150 nan 0.000 0.471 148 E N 0.424 120.596 120.200 -0.047 0.000 2.065 148 E HA -0.211 4.139 4.350 0.000 0.000 0.201 148 E C -0.747 175.834 176.600 -0.031 0.000 1.016 148 E CA 1.946 58.322 56.400 -0.041 0.000 0.818 148 E CB -0.656 29.021 29.700 -0.037 0.000 0.749 148 E HN 0.421 nan 8.360 nan 0.000 0.453 149 P HA -0.188 nan 4.420 nan 0.000 0.215 149 P C 0.891 178.174 177.300 -0.029 0.000 1.157 149 P CA 2.214 65.296 63.100 -0.030 0.000 0.874 149 P CB -0.088 31.590 31.700 -0.037 0.000 0.790 150 A N -1.139 121.667 122.820 -0.023 0.000 2.016 150 A HA -0.059 4.261 4.320 0.000 0.000 0.217 150 A C 2.284 179.885 177.584 0.028 0.000 1.162 150 A CA 1.146 53.182 52.037 -0.002 0.000 0.662 150 A CB -1.419 17.576 19.000 -0.008 0.000 0.812 150 A HN 0.032 nan 8.150 nan 0.000 0.450 151 V N -0.272 119.640 119.914 -0.003 0.000 2.323 151 V HA -0.164 3.956 4.120 0.000 0.000 0.244 151 V C 2.452 178.567 176.094 0.036 0.000 1.041 151 V CA 1.481 63.787 62.300 0.009 0.000 1.025 151 V CB -0.619 31.177 31.823 -0.044 0.000 0.656 151 V HN 0.459 nan 8.190 nan 0.000 0.451 152 L N 0.262 121.473 121.223 -0.020 0.000 1.971 152 L HA -0.224 4.116 4.340 0.000 0.000 0.215 152 L C 2.414 179.207 176.870 -0.128 0.000 1.072 152 L CA 2.176 56.969 54.840 -0.077 0.000 0.758 152 L CB -1.223 40.789 42.059 -0.079 0.000 0.889 152 L HN 0.322 nan 8.230 nan 0.000 0.433 153 K N -1.650 118.702 120.400 -0.081 0.000 2.034 153 K HA -0.297 4.023 4.320 0.000 0.000 0.214 153 K C 2.167 178.716 176.600 -0.084 0.000 1.051 153 K CA 2.314 58.545 56.287 -0.093 0.000 0.931 153 K CB -0.627 31.853 32.500 -0.033 0.000 0.715 153 K HN 0.341 nan 8.250 nan 0.000 0.446 154 W N 0.892 122.101 121.300 -0.152 0.000 2.358 154 W HA -0.134 4.526 4.660 0.000 0.000 0.303 154 W C 1.619 178.030 176.519 -0.181 0.000 1.208 154 W CA 1.708 58.974 57.345 -0.131 0.000 1.274 154 W CB -0.128 29.281 29.460 -0.085 0.000 1.138 154 W HN 0.074 nan 8.180 nan 0.000 0.515 155 I N 0.352 120.989 120.570 0.111 0.000 2.163 155 I HA -0.370 3.800 4.170 0.000 0.000 0.243 155 I C 2.569 178.405 176.117 -0.468 0.000 1.085 155 I CA 1.645 62.895 61.300 -0.083 0.000 1.347 155 I CB -0.613 37.349 38.000 -0.064 0.000 1.044 155 I HN -0.031 nan 8.210 nan 0.000 0.408 156 R N 0.442 120.506 120.500 -0.727 0.000 2.092 156 R HA -0.143 4.197 4.340 0.000 0.000 0.231 156 R C 1.752 177.718 176.300 -0.556 0.000 1.119 156 R CA 1.202 56.603 56.100 -1.164 0.000 0.970 156 R CB -0.192 29.460 30.300 -1.080 0.000 0.864 156 R HN 0.427 nan 8.270 nan 0.000 0.440 157 E N -0.487 119.444 120.200 -0.448 0.000 2.489 157 E HA 0.042 4.392 4.350 0.000 0.000 0.193 157 E C 0.695 177.025 176.600 -0.451 0.000 1.057 157 E CA 0.129 56.315 56.400 -0.356 0.000 0.866 157 E CB 0.344 29.858 29.700 -0.310 0.000 0.916 157 E HN 0.320 nan 8.360 nan 0.000 0.500 158 N N -0.469 117.882 118.700 -0.581 0.000 2.149 158 N HA 0.139 4.879 4.740 0.000 0.000 0.229 158 N C -0.262 175.028 175.510 -0.366 0.000 1.284 158 N CA 0.112 52.761 53.050 -0.670 0.000 0.864 158 N CB 1.409 38.933 38.487 -1.605 0.000 1.169 158 N HN -0.011 nan 8.380 nan 0.000 0.478 159 I N 1.791 122.197 120.570 -0.274 0.000 2.355 159 I HA 0.110 4.280 4.170 0.000 0.000 0.288 159 I C 1.488 177.664 176.117 0.098 0.000 0.999 159 I CA -0.273 60.962 61.300 -0.109 0.000 1.163 159 I CB 1.855 39.700 38.000 -0.259 0.000 1.316 159 I HN -0.014 nan 8.210 nan 0.000 0.454 160 S N 3.607 119.361 115.700 0.090 0.000 2.382 160 S HA -0.160 4.310 4.470 0.000 0.000 0.228 160 S C 1.133 175.779 174.600 0.078 0.000 1.027 160 S CA 0.957 59.218 58.200 0.102 0.000 0.991 160 S CB -0.296 62.939 63.200 0.058 0.000 0.823 160 S HN 0.698 nan 8.310 nan 0.000 0.469 161 E N 1.830 122.067 120.200 0.062 0.000 2.359 161 E HA 0.119 4.469 4.350 0.000 0.000 0.187 161 E C 1.244 177.835 176.600 -0.014 0.000 1.081 161 E CA 0.063 56.460 56.400 -0.005 0.000 0.929 161 E CB -0.605 29.111 29.700 0.026 0.000 1.086 161 E HN 0.858 nan 8.360 nan 0.000 0.462 162 W N 0.804 122.079 121.300 -0.041 0.000 2.387 162 W HA -0.158 4.502 4.660 0.000 0.000 0.272 162 W C 0.750 177.259 176.519 -0.015 0.000 1.224 162 W CA 0.411 57.732 57.345 -0.040 0.000 1.210 162 W CB -0.428 28.995 29.460 -0.061 0.000 1.125 162 W HN 0.074 nan 8.180 nan 0.000 0.572 163 R N 0.809 120.894 120.500 -0.692 0.000 2.189 163 R HA -0.051 4.289 4.340 0.000 0.000 0.218 163 R C 0.422 176.576 176.300 -0.245 0.000 1.074 163 R CA 0.860 56.560 56.100 -0.665 0.000 0.991 163 R CB -0.356 29.480 30.300 -0.773 0.000 0.883 163 R HN 0.208 nan 8.270 nan 0.000 0.457 164 N N 0.618 119.227 118.700 -0.151 0.000 2.467 164 N HA 0.053 4.793 4.740 0.000 0.000 0.278 164 N C 0.154 175.665 175.510 0.002 0.000 1.306 164 N CA -0.141 52.873 53.050 -0.060 0.000 0.905 164 N CB 0.515 38.965 38.487 -0.061 0.000 1.236 164 N HN 0.201 nan 8.380 nan 0.000 0.509 165 C N -0.430 118.897 119.300 0.045 0.000 2.403 165 C HA 0.787 5.248 4.460 0.000 0.000 0.361 165 C C 0.900 175.945 174.990 0.092 0.000 1.274 165 C CA -0.440 58.630 59.018 0.087 0.000 2.433 165 C CB 1.109 28.927 27.740 0.129 0.000 2.323 165 C HN 0.320 nan 8.230 nan 0.000 0.614 166 T N 1.811 116.425 114.554 0.100 0.000 2.861 166 T HA 0.585 4.935 4.350 0.000 0.000 0.287 166 T C -0.766 174.014 174.700 0.132 0.000 1.003 166 T CA -0.566 61.597 62.100 0.105 0.000 0.977 166 T CB 0.492 69.400 68.868 0.067 0.000 0.996 166 T HN 0.650 nan 8.240 nan 0.000 0.448 167 I N 5.323 125.987 120.570 0.158 0.000 2.325 167 I HA 0.396 4.566 4.170 0.000 0.000 0.291 167 I C -0.033 176.190 176.117 0.178 0.000 1.019 167 I CA -0.787 60.608 61.300 0.158 0.000 1.302 167 I CB 0.913 39.000 38.000 0.146 0.000 1.401 167 I HN 0.413 nan 8.210 nan 0.000 0.485 168 V N 5.117 125.124 119.914 0.155 0.000 2.448 168 V HA 0.305 4.425 4.120 0.000 0.000 0.295 168 V C 0.409 176.588 176.094 0.141 0.000 1.025 168 V CA -0.661 61.732 62.300 0.155 0.000 0.859 168 V CB 1.756 33.663 31.823 0.140 0.000 0.988 168 V HN 0.847 nan 8.190 nan 0.000 0.431 169 S N 5.883 121.669 115.700 0.143 0.000 2.513 169 S HA 0.376 4.846 4.470 0.000 0.000 0.276 169 S C -1.458 173.215 174.600 0.122 0.000 1.254 169 S CA -1.257 57.012 58.200 0.116 0.000 1.053 169 S CB 1.468 64.728 63.200 0.101 0.000 0.958 169 S HN 0.580 nan 8.310 nan 0.000 0.491 170 P HA 0.032 nan 4.420 nan 0.000 0.218 170 P C -0.539 176.836 177.300 0.125 0.000 1.149 170 P CA 1.036 64.210 63.100 0.124 0.000 0.817 170 P CB -0.034 31.738 31.700 0.121 0.000 0.785 171 D N -3.025 117.449 120.400 0.123 0.000 2.533 171 D HA 0.496 5.136 4.640 0.000 0.000 0.247 171 D C 0.749 177.126 176.300 0.129 0.000 1.056 171 D CA -1.040 53.045 54.000 0.141 0.000 1.054 171 D CB 0.104 40.984 40.800 0.133 0.000 1.400 171 D HN -0.167 nan 8.370 nan 0.000 0.533 172 A N -0.089 122.816 122.820 0.141 0.000 1.929 172 A HA 0.184 4.504 4.320 0.000 0.000 0.216 172 A C 1.965 179.571 177.584 0.037 0.000 1.176 172 A CA 1.330 53.405 52.037 0.064 0.000 0.628 172 A CB -1.361 17.618 19.000 -0.035 0.000 0.816 172 A HN 0.657 nan 8.150 nan 0.000 0.444 173 G N -0.856 107.974 108.800 0.049 0.000 2.807 173 G HA2 0.224 4.184 3.960 0.000 0.000 0.207 173 G HA3 0.224 4.184 3.960 0.000 0.000 0.207 173 G C 0.954 175.855 174.900 0.001 0.000 1.151 173 G CA 0.850 45.964 45.100 0.024 0.000 0.800 173 G HN 0.697 nan 8.290 nan 0.000 0.523 174 G N -0.573 108.238 108.800 0.018 0.000 3.159 174 G HA2 0.370 4.330 3.960 0.000 0.000 0.232 174 G HA3 0.370 4.330 3.960 0.000 0.000 0.232 174 G C 1.573 176.462 174.900 -0.019 0.000 1.116 174 G CA 1.012 46.113 45.100 0.001 0.000 0.767 174 G HN 0.399 nan 8.290 nan 0.000 0.547 175 A N 1.620 124.427 122.820 -0.023 0.000 1.869 175 A HA -0.155 4.165 4.320 0.000 0.000 0.218 175 A C 2.146 179.647 177.584 -0.137 0.000 1.203 175 A CA 2.218 54.217 52.037 -0.063 0.000 0.638 175 A CB -0.435 18.532 19.000 -0.054 0.000 0.831 175 A HN 0.335 nan 8.150 nan 0.000 0.450 176 K N -1.089 119.238 120.400 -0.122 0.000 2.103 176 K HA -0.154 4.166 4.320 0.000 0.000 0.207 176 K C 2.406 178.929 176.600 -0.129 0.000 1.048 176 K CA 1.545 57.750 56.287 -0.136 0.000 0.930 176 K CB -0.155 32.277 32.500 -0.114 0.000 0.716 176 K HN 0.463 nan 8.250 nan 0.000 0.444 177 R N 0.238 120.676 120.500 -0.104 0.000 2.073 177 R HA -0.135 4.205 4.340 0.000 0.000 0.234 177 R C 2.252 178.508 176.300 -0.073 0.000 1.134 177 R CA 1.854 57.903 56.100 -0.085 0.000 0.952 177 R CB -0.197 30.062 30.300 -0.070 0.000 0.850 177 R HN 0.236 nan 8.270 nan 0.000 0.433 178 V N -1.250 118.625 119.914 -0.066 0.000 2.379 178 V HA -0.139 3.981 4.120 0.000 0.000 0.245 178 V C 2.227 178.269 176.094 -0.087 0.000 1.044 178 V CA 2.041 64.322 62.300 -0.032 0.000 1.036 178 V CB -1.219 30.630 31.823 0.044 0.000 0.664 178 V HN 0.474 nan 8.190 nan 0.000 0.453 179 T N -1.123 113.277 114.554 -0.256 0.000 2.833 179 T HA -0.213 4.137 4.350 0.000 0.000 0.269 179 T C 2.097 176.693 174.700 -0.172 0.000 1.054 179 T CA 1.956 63.827 62.100 -0.382 0.000 1.135 179 T CB -0.737 67.748 68.868 -0.637 0.000 0.869 179 T HN 0.697 nan 8.240 nan 0.000 0.466 180 S N 1.126 116.750 115.700 -0.126 0.000 2.368 180 S HA -0.009 4.461 4.470 0.000 0.000 0.224 180 S C 2.045 176.623 174.600 -0.035 0.000 1.029 180 S CA 0.760 58.916 58.200 -0.074 0.000 0.988 180 S CB -0.645 62.510 63.200 -0.074 0.000 0.838 180 S HN 0.576 nan 8.310 nan 0.000 0.462 181 I N 1.824 122.379 120.570 -0.025 0.000 2.202 181 I HA -0.087 4.083 4.170 0.000 0.000 0.242 181 I C 2.956 179.098 176.117 0.043 0.000 1.091 181 I CA 1.109 62.413 61.300 0.006 0.000 1.368 181 I CB -0.553 37.453 38.000 0.011 0.000 1.058 181 I HN 0.429 nan 8.210 nan 0.000 0.410 182 A N 0.310 123.165 122.820 0.058 0.000 1.940 182 A HA -0.258 4.062 4.320 0.000 0.000 0.219 182 A C 1.886 179.532 177.584 0.102 0.000 1.176 182 A CA 2.224 54.329 52.037 0.114 0.000 0.631 182 A CB -0.602 18.508 19.000 0.183 0.000 0.814 182 A HN 0.358 nan 8.150 nan 0.000 0.446 183 D N -0.945 119.489 120.400 0.057 0.000 2.183 183 D HA -0.058 4.582 4.640 0.000 0.000 0.203 183 D C 2.176 178.511 176.300 0.058 0.000 0.969 183 D CA 0.589 54.620 54.000 0.052 0.000 0.842 183 D CB -0.196 40.613 40.800 0.015 0.000 0.957 183 D HN 0.188 nan 8.370 nan 0.000 0.484 184 R N 0.187 120.718 120.500 0.052 0.000 2.073 184 R HA 0.074 4.414 4.340 0.000 0.000 0.229 184 R C 2.223 178.580 176.300 0.095 0.000 1.120 184 R CA 0.412 56.544 56.100 0.053 0.000 0.967 184 R CB -0.670 29.645 30.300 0.026 0.000 0.862 184 R HN 0.297 nan 8.270 nan 0.000 0.436 185 L N 0.760 122.062 121.223 0.133 0.000 2.554 185 L HA 0.044 4.384 4.340 0.000 0.000 0.226 185 L C 0.189 177.214 176.870 0.259 0.000 1.137 185 L CA 0.027 55.025 54.840 0.264 0.000 0.863 185 L CB -0.382 41.857 42.059 0.301 0.000 0.985 185 L HN 0.236 nan 8.230 nan 0.000 0.451 186 N N 0.983 119.776 118.700 0.155 0.000 2.714 186 N HA -0.146 4.594 4.740 0.000 0.000 0.253 186 N C -0.358 175.213 175.510 0.102 0.000 1.024 186 N CA 0.937 54.053 53.050 0.111 0.000 0.726 186 N CB -0.727 37.809 38.487 0.083 0.000 0.908 186 N HN 0.336 nan 8.380 nan 0.000 0.542 187 V N -3.325 116.665 119.914 0.127 0.000 3.184 187 V HA 0.672 4.792 4.120 0.000 0.000 0.308 187 V C 0.529 176.700 176.094 0.129 0.000 1.243 187 V CA -0.838 61.529 62.300 0.112 0.000 1.058 187 V CB 1.568 33.473 31.823 0.135 0.000 1.183 187 V HN -0.092 nan 8.190 nan 0.000 0.471 188 D N 0.572 121.035 120.400 0.106 0.000 2.354 188 D HA 0.595 5.235 4.640 0.000 0.000 0.247 188 D C -0.549 175.863 176.300 0.185 0.000 1.138 188 D CA 0.348 54.402 54.000 0.091 0.000 0.958 188 D CB 1.133 41.938 40.800 0.008 0.000 1.144 188 D HN 0.709 nan 8.370 nan 0.000 0.458 189 F N -1.194 118.779 119.950 0.039 0.000 2.603 189 F HA 0.844 5.371 4.527 0.000 0.000 0.317 189 F C -1.095 174.729 175.800 0.039 0.000 1.066 189 F CA -1.075 56.949 58.000 0.041 0.000 0.941 189 F CB 1.237 40.257 39.000 0.035 0.000 1.291 189 F HN 0.345 nan 8.300 nan 0.000 0.472 190 A N 2.471 125.358 122.820 0.111 0.000 2.569 190 A HA 0.892 5.212 4.320 0.000 0.000 0.290 190 A C -2.340 175.351 177.584 0.178 0.000 1.136 190 A CA -0.944 51.102 52.037 0.015 0.000 0.710 190 A CB 1.890 20.887 19.000 -0.005 0.000 1.303 190 A HN 1.164 nan 8.150 nan 0.000 0.413 191 L N 0.396 121.695 121.223 0.127 0.000 2.493 191 L HA 0.673 5.013 4.340 0.000 0.000 0.265 191 L C -1.608 175.335 176.870 0.122 0.000 0.954 191 L CA -0.252 54.679 54.840 0.151 0.000 0.844 191 L CB 1.714 43.882 42.059 0.181 0.000 1.302 191 L HN 0.696 nan 8.230 nan 0.000 0.405 192 I N 3.064 123.713 120.570 0.132 0.000 2.437 192 I HA 0.400 4.570 4.170 0.000 0.000 0.298 192 I C -1.048 175.181 176.117 0.187 0.000 0.984 192 I CA -0.519 60.860 61.300 0.132 0.000 1.214 192 I CB 1.543 39.609 38.000 0.111 0.000 1.365 192 I HN 0.591 nan 8.210 nan 0.000 0.469 193 H N 5.502 124.602 119.070 0.051 0.000 2.782 193 H HA 0.381 4.937 4.556 0.000 0.000 0.347 193 H C -1.179 174.171 175.328 0.037 0.000 1.038 193 H CA -0.827 55.248 56.048 0.046 0.000 1.255 193 H CB 1.364 31.151 29.762 0.041 0.000 1.623 193 H HN 0.350 nan 8.280 nan 0.000 0.525 194 K N 3.661 123.797 120.400 -0.439 0.000 2.285 194 K HA 0.095 4.415 4.320 0.000 0.000 0.286 194 K C -0.409 175.806 176.600 -0.643 0.000 1.072 194 K CA -0.532 55.521 56.287 -0.389 0.000 0.913 194 K CB 0.594 32.988 32.500 -0.175 0.000 1.067 194 K HN 0.652 nan 8.250 nan 0.000 0.479 195 E N 2.742 122.720 120.200 -0.370 0.000 2.558 195 E HA -0.070 4.280 4.350 0.000 0.000 0.255 195 E C -0.417 176.107 176.600 -0.128 0.000 0.968 195 E CA 0.939 57.214 56.400 -0.208 0.000 0.939 195 E CB 0.458 30.110 29.700 -0.080 0.000 0.921 195 E HN 0.330 nan 8.360 nan 0.000 0.477 204 R N 0.128 120.583 120.500 -0.074 0.000 2.539 204 R HA 0.532 4.872 4.340 0.000 0.000 0.275 204 R C -0.421 175.831 176.300 -0.079 0.000 1.077 204 R CA -0.541 55.515 56.100 -0.073 0.000 1.097 204 R CB 0.648 30.920 30.300 -0.047 0.000 1.018 204 R HN 0.415 nan 8.270 nan 0.000 0.483 205 M N 2.355 121.915 119.600 -0.067 0.000 2.249 205 M HA 0.230 4.710 4.480 0.000 0.000 0.351 205 M C -0.777 175.518 176.300 -0.009 0.000 1.180 205 M CA -0.690 54.583 55.300 -0.044 0.000 1.127 205 M CB 1.951 34.537 32.600 -0.023 0.000 1.546 205 M HN 0.420 nan 8.290 nan 0.000 0.461 206 V N 4.625 124.551 119.914 0.021 0.000 2.495 206 V HA 0.499 4.619 4.120 0.000 0.000 0.298 206 V C -0.745 175.393 176.094 0.074 0.000 1.031 206 V CA -0.769 61.564 62.300 0.054 0.000 0.871 206 V CB 2.148 34.025 31.823 0.089 0.000 0.988 206 V HN 0.707 nan 8.190 nan 0.000 0.432 207 L N 6.705 127.960 121.223 0.053 0.000 2.325 207 L HA 0.778 5.118 4.340 0.000 0.000 0.281 207 L C -0.703 176.187 176.870 0.034 0.000 1.004 207 L CA -0.616 54.255 54.840 0.050 0.000 0.823 207 L CB 1.738 43.819 42.059 0.038 0.000 1.236 207 L HN 0.594 nan 8.230 nan 0.000 0.415 208 V N 2.237 122.171 119.914 0.033 0.000 2.409 208 V HA 1.060 5.180 4.120 0.000 0.000 0.291 208 V C 0.047 176.107 176.094 -0.057 0.000 1.020 208 V CA 0.271 62.571 62.300 -0.001 0.000 0.848 208 V CB 0.542 32.373 31.823 0.014 0.000 0.990 208 V HN 1.114 nan 8.190 nan 0.000 0.430 209 G N 3.098 111.842 108.800 -0.093 0.000 2.406 209 G HA2 0.120 4.080 3.960 0.000 0.000 0.680 209 G HA3 0.120 4.080 3.960 0.000 0.000 0.680 209 G C -1.410 173.430 174.900 -0.100 0.000 1.338 209 G CA -0.339 44.661 45.100 -0.167 0.000 0.941 209 G HN 1.197 nan 8.290 nan 0.000 0.633 210 D N -0.430 119.905 120.400 -0.109 0.000 2.295 210 D HA 0.490 5.130 4.640 0.000 0.000 0.248 210 D C 1.374 177.657 176.300 -0.029 0.000 1.154 210 D CA 0.576 54.541 54.000 -0.058 0.000 0.857 210 D CB 1.458 42.224 40.800 -0.056 0.000 1.117 210 D HN 1.252 nan 8.370 nan 0.000 0.468 211 V N 1.263 121.173 119.914 -0.007 0.000 3.502 211 V HA 0.353 4.473 4.120 0.000 0.000 0.288 211 V C 0.653 176.759 176.094 0.020 0.000 1.461 211 V CA -0.513 61.797 62.300 0.017 0.000 1.029 211 V CB -0.553 31.290 31.823 0.033 0.000 0.843 211 V HN 0.242 nan 8.190 nan 0.000 0.438 212 K N 2.435 122.841 120.400 0.009 0.000 2.453 212 K HA 0.101 4.421 4.320 0.000 0.000 0.280 212 K C 0.326 176.933 176.600 0.012 0.000 1.045 212 K CA 1.111 57.403 56.287 0.010 0.000 1.059 212 K CB -0.593 31.908 32.500 0.002 0.000 0.901 212 K HN 0.509 nan 8.250 nan 0.000 0.475 213 D N 2.692 123.103 120.400 0.018 0.000 2.772 213 D HA -0.223 4.417 4.640 0.000 0.000 0.233 213 D C -0.722 175.593 176.300 0.024 0.000 1.143 213 D CA 1.053 55.064 54.000 0.020 0.000 0.700 213 D CB -0.734 40.073 40.800 0.011 0.000 1.076 213 D HN 0.708 nan 8.370 nan 0.000 0.430 214 R N -1.785 118.737 120.500 0.036 0.000 2.799 214 R HA 0.652 4.992 4.340 0.000 0.000 0.270 214 R C -0.387 175.959 176.300 0.078 0.000 1.010 214 R CA -1.063 55.066 56.100 0.047 0.000 0.916 214 R CB 1.168 31.490 30.300 0.036 0.000 1.228 214 R HN -0.136 nan 8.270 nan 0.000 0.469 215 V N 1.250 121.223 119.914 0.099 0.000 2.521 215 V HA 0.302 4.422 4.120 0.000 0.000 0.286 215 V C 0.491 176.678 176.094 0.155 0.000 1.034 215 V CA -0.330 62.062 62.300 0.154 0.000 1.045 215 V CB 0.894 32.821 31.823 0.172 0.000 0.974 215 V HN 0.861 nan 8.190 nan 0.000 0.480 216 A N 7.003 129.935 122.820 0.186 0.000 2.252 216 A HA 0.720 5.040 4.320 0.000 0.000 0.309 216 A C -0.296 177.433 177.584 0.243 0.000 1.285 216 A CA -0.457 51.688 52.037 0.180 0.000 0.900 216 A CB -0.028 19.062 19.000 0.151 0.000 1.157 216 A HN 0.806 nan 8.150 nan 0.000 0.536 217 I N 3.844 124.535 120.570 0.201 0.000 2.306 217 I HA 0.175 4.345 4.170 0.000 0.000 0.288 217 I C -0.348 175.879 176.117 0.182 0.000 1.036 217 I CA -0.234 61.193 61.300 0.211 0.000 1.221 217 I CB 1.006 39.089 38.000 0.139 0.000 1.385 217 I HN 0.509 nan 8.210 nan 0.000 0.472 218 L N 7.234 128.583 121.223 0.210 0.000 2.433 218 L HA 0.244 4.584 4.340 0.000 0.000 0.275 218 L C -0.306 176.628 176.870 0.108 0.000 1.128 218 L CA -0.144 54.799 54.840 0.171 0.000 0.875 218 L CB 0.728 42.921 42.059 0.222 0.000 1.171 218 L HN 0.358 nan 8.230 nan 0.000 0.463 219 V N 3.407 123.372 119.914 0.084 0.000 2.448 219 V HA 0.491 4.611 4.120 0.000 0.000 0.295 219 V C -0.540 175.574 176.094 0.033 0.000 1.025 219 V CA -0.461 61.863 62.300 0.039 0.000 0.859 219 V CB 1.976 33.816 31.823 0.028 0.000 0.988 219 V HN 0.658 nan 8.190 nan 0.000 0.431 220 D N 1.436 121.841 120.400 0.009 0.000 2.583 220 D HA 0.306 4.946 4.640 0.000 0.000 0.248 220 D C 0.338 176.632 176.300 -0.011 0.000 1.209 220 D CA -0.363 53.647 54.000 0.016 0.000 0.848 220 D CB 2.290 43.115 40.800 0.041 0.000 1.431 220 D HN 0.574 nan 8.370 nan 0.000 0.436 221 D N 0.744 121.158 120.400 0.023 0.000 2.194 221 D HA -0.022 4.618 4.640 0.000 0.000 0.204 221 D C 0.662 176.991 176.300 0.049 0.000 0.964 221 D CA 0.883 54.898 54.000 0.026 0.000 0.846 221 D CB 0.080 40.944 40.800 0.106 0.000 0.962 221 D HN 0.528 nan 8.370 nan 0.000 0.490 222 M N -1.495 118.145 119.600 0.067 0.000 2.465 222 M HA 0.728 5.208 4.480 0.000 0.000 0.284 222 M C -2.029 174.253 176.300 -0.030 0.000 1.212 222 M CA -1.121 54.192 55.300 0.021 0.000 0.910 222 M CB 2.956 35.597 32.600 0.067 0.000 1.725 222 M HN -0.143 nan 8.290 nan 0.000 0.477 223 A N 1.583 124.333 122.820 -0.118 0.000 2.357 223 A HA 0.600 4.920 4.320 0.000 0.000 0.295 223 A C -0.830 176.688 177.584 -0.111 0.000 1.121 223 A CA -0.426 51.568 52.037 -0.072 0.000 0.742 223 A CB 1.387 20.387 19.000 -0.001 0.000 1.181 223 A HN 0.952 nan 8.150 nan 0.000 0.454 224 D N 1.644 122.027 120.400 -0.028 0.000 2.397 224 D HA -0.064 4.576 4.640 0.000 0.000 0.262 224 D C 2.129 178.476 176.300 0.079 0.000 1.323 224 D CA 2.265 56.260 54.000 -0.009 0.000 0.999 224 D CB 0.015 40.799 40.800 -0.026 0.000 0.971 224 D HN 0.495 nan 8.370 nan 0.000 0.338 225 T N -1.974 112.616 114.554 0.059 0.000 3.072 225 T HA -0.007 4.343 4.350 0.000 0.000 0.266 225 T C 1.488 176.238 174.700 0.083 0.000 1.127 225 T CA 0.869 63.009 62.100 0.066 0.000 1.107 225 T CB -0.907 67.980 68.868 0.032 0.000 0.910 225 T HN 0.410 nan 8.240 nan 0.000 0.513 226 C N 0.630 119.990 119.300 0.101 0.000 4.417 226 C HA -0.143 4.317 4.460 0.000 0.000 0.284 226 C C 2.341 177.365 174.990 0.056 0.000 1.379 226 C CA -0.211 58.877 59.018 0.117 0.000 1.918 226 C CB -2.455 25.382 27.740 0.162 0.000 1.280 226 C HN 0.808 nan 8.230 nan 0.000 0.783 227 G N -0.247 108.559 108.800 0.011 0.000 2.422 227 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 227 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 227 G C 1.335 176.198 174.900 -0.062 0.000 1.146 227 G CA 1.849 46.903 45.100 -0.076 0.000 0.769 227 G HN 0.578 nan 8.290 nan 0.000 0.547 228 T N 1.381 115.966 114.554 0.052 0.000 2.809 228 T HA -0.051 4.299 4.350 0.000 0.000 0.260 228 T C 2.444 177.224 174.700 0.134 0.000 1.039 228 T CA 1.146 63.312 62.100 0.110 0.000 1.141 228 T CB -0.189 68.742 68.868 0.104 0.000 0.869 228 T HN 0.465 nan 8.240 nan 0.000 0.437 229 I N -0.677 119.985 120.570 0.153 0.000 2.614 229 I HA -0.026 4.144 4.170 0.000 0.000 0.258 229 I C 2.340 178.652 176.117 0.325 0.000 1.189 229 I CA 0.873 62.321 61.300 0.246 0.000 1.462 229 I CB -0.773 37.373 38.000 0.244 0.000 1.092 229 I HN 0.180 nan 8.210 nan 0.000 0.442 230 C N 1.076 120.485 119.300 0.182 0.000 2.518 230 C HA -0.060 4.400 4.460 0.000 0.000 0.279 230 C C 2.722 177.699 174.990 -0.022 0.000 1.279 230 C CA 1.121 60.161 59.018 0.037 0.000 1.703 230 C CB -1.388 26.322 27.740 -0.050 0.000 2.072 230 C HN 0.591 nan 8.230 nan 0.000 0.487 231 H N 0.394 119.482 119.070 0.031 0.000 2.421 231 H HA -0.087 4.469 4.556 0.000 0.000 0.298 231 H C 2.327 177.661 175.328 0.010 0.000 1.087 231 H CA 1.277 57.330 56.048 0.008 0.000 1.330 231 H CB -0.016 29.756 29.762 0.016 0.000 1.388 231 H HN 0.508 nan 8.280 nan 0.000 0.526 232 A N 1.039 123.957 122.820 0.164 0.000 1.902 232 A HA -0.142 4.179 4.320 0.000 0.000 0.217 232 A C 2.535 180.165 177.584 0.076 0.000 1.181 232 A CA 1.382 53.494 52.037 0.124 0.000 0.623 232 A CB -0.890 18.200 19.000 0.151 0.000 0.818 232 A HN 0.474 nan 8.150 nan 0.000 0.443 233 A N -0.028 122.804 122.820 0.019 0.000 1.933 233 A HA -0.179 4.141 4.320 0.000 0.000 0.218 233 A C 1.789 179.312 177.584 -0.102 0.000 1.175 233 A CA 1.773 53.740 52.037 -0.117 0.000 0.628 233 A CB -0.553 18.117 19.000 -0.549 0.000 0.814 233 A HN 0.488 nan 8.150 nan 0.000 0.444 234 D N -0.167 120.193 120.400 -0.067 0.000 2.104 234 D HA -0.149 4.491 4.640 0.000 0.000 0.194 234 D C 1.871 178.165 176.300 -0.011 0.000 0.994 234 D CA 1.170 55.150 54.000 -0.035 0.000 0.830 234 D CB -0.212 40.597 40.800 0.014 0.000 0.959 234 D HN 0.278 nan 8.370 nan 0.000 0.452 235 K N 0.618 121.025 120.400 0.012 0.000 2.057 235 K HA -0.068 4.252 4.320 0.000 0.000 0.207 235 K C 2.393 179.004 176.600 0.017 0.000 1.049 235 K CA 0.371 56.667 56.287 0.015 0.000 0.931 235 K CB -0.394 32.123 32.500 0.028 0.000 0.714 235 K HN 0.210 nan 8.250 nan 0.000 0.440 236 L N 0.694 121.931 121.223 0.024 0.000 2.131 236 L HA -0.169 4.171 4.340 0.000 0.000 0.210 236 L C 2.438 179.319 176.870 0.018 0.000 1.092 236 L CA 0.683 55.542 54.840 0.032 0.000 0.759 236 L CB -0.245 41.846 42.059 0.055 0.000 0.903 236 L HN 0.172 nan 8.230 nan 0.000 0.435 237 L N -1.291 119.930 121.223 -0.003 0.000 2.044 237 L HA -0.178 4.162 4.340 0.000 0.000 0.205 237 L C 2.709 179.577 176.870 -0.003 0.000 1.075 237 L CA 1.141 55.976 54.840 -0.009 0.000 0.747 237 L CB -0.373 41.666 42.059 -0.032 0.000 0.903 237 L HN 0.194 nan 8.230 nan 0.000 0.435 238 S N -0.089 115.609 115.700 -0.005 0.000 2.387 238 S HA -0.190 4.280 4.470 0.000 0.000 0.230 238 S C 1.698 176.299 174.600 0.002 0.000 1.035 238 S CA 1.406 59.605 58.200 -0.003 0.000 1.014 238 S CB -0.184 63.014 63.200 -0.004 0.000 0.836 238 S HN 0.510 nan 8.310 nan 0.000 0.466 239 A N -0.129 122.695 122.820 0.007 0.000 2.307 239 A HA 0.521 4.841 4.320 0.000 0.000 0.218 239 A C 1.307 178.897 177.584 0.011 0.000 1.228 239 A CA 0.563 52.606 52.037 0.009 0.000 0.857 239 A CB -0.650 18.358 19.000 0.013 0.000 0.897 239 A HN 0.883 nan 8.150 nan 0.000 0.495 240 G N -1.113 107.694 108.800 0.011 0.000 2.212 240 G HA2 0.123 4.083 3.960 0.000 0.000 0.255 240 G HA3 0.123 4.083 3.960 0.000 0.000 0.255 240 G C 0.342 175.256 174.900 0.022 0.000 1.062 240 G CA 0.272 45.380 45.100 0.013 0.000 0.815 240 G HN 1.557 nan 8.290 nan 0.000 0.497 241 A N -0.460 122.379 122.820 0.031 0.000 2.445 241 A HA 0.710 5.030 4.320 0.000 0.000 0.242 241 A C 1.643 179.257 177.584 0.050 0.000 1.075 241 A CA 1.276 53.342 52.037 0.049 0.000 0.777 241 A CB 0.311 19.351 19.000 0.066 0.000 1.013 241 A HN 0.743 nan 8.150 nan 0.000 0.493 242 T N 1.721 116.313 114.554 0.063 0.000 2.595 242 T HA -0.053 4.297 4.350 0.000 0.000 0.264 242 T C 0.863 175.607 174.700 0.073 0.000 1.058 242 T CA 1.927 64.066 62.100 0.065 0.000 1.166 242 T CB -0.195 68.720 68.868 0.078 0.000 0.863 242 T HN 0.866 nan 8.240 nan 0.000 0.415 243 R N -0.234 120.335 120.500 0.115 0.000 2.707 243 R HA 0.715 5.055 4.340 0.000 0.000 0.272 243 R C -1.893 174.517 176.300 0.184 0.000 1.011 243 R CA -0.833 55.333 56.100 0.110 0.000 0.893 243 R CB 1.779 32.138 30.300 0.098 0.000 1.233 243 R HN 0.126 nan 8.270 nan 0.000 0.464 244 V N 2.656 122.649 119.914 0.132 0.000 2.448 244 V HA 0.518 4.638 4.120 0.000 0.000 0.295 244 V C -1.374 174.902 176.094 0.302 0.000 1.025 244 V CA -0.559 61.885 62.300 0.240 0.000 0.859 244 V CB 1.076 32.993 31.823 0.157 0.000 0.988 244 V HN 0.674 nan 8.190 nan 0.000 0.431 245 Y N 4.137 124.594 120.300 0.262 0.000 2.458 245 Y HA 0.814 5.364 4.550 0.000 0.000 0.322 245 Y C 0.585 176.595 175.900 0.183 0.000 1.259 245 Y CA -0.313 57.931 58.100 0.240 0.000 1.302 245 Y CB 1.813 40.392 38.460 0.199 0.000 1.314 245 Y HN 0.828 nan 8.280 nan 0.000 0.509 246 A N 2.204 125.087 122.820 0.105 0.000 2.385 246 A HA 0.703 5.023 4.320 0.000 0.000 0.290 246 A C -1.328 176.184 177.584 -0.120 0.000 1.094 246 A CA -0.539 51.430 52.037 -0.115 0.000 0.729 246 A CB 0.173 18.775 19.000 -0.663 0.000 1.194 246 A HN 0.631 nan 8.150 nan 0.000 0.442 247 I N 3.540 124.069 120.570 -0.069 0.000 2.389 247 I HA 0.458 4.628 4.170 0.000 0.000 0.288 247 I C -1.081 174.972 176.117 -0.107 0.000 0.999 247 I CA -0.502 60.723 61.300 -0.126 0.000 1.129 247 I CB 1.491 39.423 38.000 -0.113 0.000 1.288 247 I HN 0.509 nan 8.210 nan 0.000 0.444 248 L N 4.815 125.955 121.223 -0.138 0.000 2.410 248 L HA 0.406 4.746 4.340 0.000 0.000 0.270 248 L C 1.036 177.786 176.870 -0.199 0.000 0.983 248 L CA -0.477 54.278 54.840 -0.141 0.000 0.822 248 L CB 2.043 44.019 42.059 -0.139 0.000 1.285 248 L HN 0.590 nan 8.230 nan 0.000 0.409 249 T N -1.390 113.012 114.554 -0.254 0.000 2.851 249 T HA 0.011 4.361 4.350 0.000 0.000 0.262 249 T C 0.624 175.047 174.700 -0.462 0.000 1.043 249 T CA 0.859 62.725 62.100 -0.389 0.000 1.140 249 T CB -0.048 68.526 68.868 -0.489 0.000 0.872 249 T HN 0.499 nan 8.240 nan 0.000 0.446 250 H N 0.604 119.602 119.070 -0.121 0.000 2.541 250 H HA 0.534 5.090 4.556 0.000 0.000 0.316 250 H C 0.176 175.325 175.328 -0.299 0.000 1.043 250 H CA -0.589 55.364 56.048 -0.158 0.000 1.232 250 H CB 1.070 30.769 29.762 -0.105 0.000 1.406 250 H HN 0.392 nan 8.280 nan 0.000 0.469 251 G N 3.878 112.486 108.800 -0.320 0.000 3.288 251 G HA2 0.286 4.246 3.960 0.000 0.000 0.337 251 G HA3 0.286 4.246 3.960 0.000 0.000 0.337 251 G C 0.998 175.390 174.900 -0.847 0.000 1.142 251 G CA -0.393 44.163 45.100 -0.907 0.000 1.304 251 G HN 0.613 nan 8.290 nan 0.000 0.475 252 I N 1.121 121.337 120.570 -0.590 0.000 2.202 252 I HA 0.015 4.186 4.170 0.000 0.000 0.242 252 I C 0.838 176.883 176.117 -0.120 0.000 1.091 252 I CA 0.582 61.720 61.300 -0.271 0.000 1.368 252 I CB -0.402 37.498 38.000 -0.167 0.000 1.058 252 I HN 0.454 nan 8.210 nan 0.000 0.410 253 F N 1.961 121.905 119.950 -0.010 0.000 2.688 253 F HA -0.222 4.305 4.527 0.000 0.000 0.276 253 F C 0.989 176.785 175.800 -0.007 0.000 1.034 253 F CA -0.239 57.755 58.000 -0.010 0.000 0.991 253 F CB -1.337 37.658 39.000 -0.009 0.000 1.119 253 F HN 0.315 nan 8.300 nan 0.000 0.837 254 S N 0.641 116.429 115.700 0.148 0.000 2.677 254 S HA 0.889 5.359 4.470 0.000 0.000 0.290 254 S C 1.308 175.946 174.600 0.063 0.000 1.124 254 S CA -0.264 57.985 58.200 0.081 0.000 1.017 254 S CB 1.341 64.561 63.200 0.034 0.000 1.215 254 S HN 1.392 nan 8.310 nan 0.000 0.524 255 G N 1.711 110.532 108.800 0.035 0.000 2.686 255 G HA2 -0.283 3.677 3.960 0.000 0.000 0.359 255 G HA3 -0.283 3.677 3.960 0.000 0.000 0.359 255 G C -1.496 173.414 174.900 0.017 0.000 1.222 255 G CA 0.766 45.879 45.100 0.021 0.000 0.956 255 G HN 0.755 nan 8.290 nan 0.000 0.565 256 P HA 0.349 nan 4.420 nan 0.000 0.245 256 P C 1.714 179.013 177.300 -0.001 0.000 1.212 256 P CA 1.391 64.491 63.100 -0.001 0.000 0.774 256 P CB -0.186 31.512 31.700 -0.004 0.000 0.999 257 A N 0.890 123.724 122.820 0.023 0.000 1.869 257 A HA -0.248 4.072 4.320 0.000 0.000 0.218 257 A C 2.089 179.634 177.584 -0.064 0.000 1.203 257 A CA 1.852 53.903 52.037 0.024 0.000 0.638 257 A CB -1.578 17.501 19.000 0.132 0.000 0.831 257 A HN 0.132 nan 8.150 nan 0.000 0.450 258 I N 0.388 120.911 120.570 -0.079 0.000 2.093 258 I HA -0.400 3.770 4.170 0.000 0.000 0.239 258 I C 2.977 179.041 176.117 -0.088 0.000 1.026 258 I CA 2.411 63.645 61.300 -0.110 0.000 1.295 258 I CB -0.543 37.416 38.000 -0.068 0.000 1.007 258 I HN 0.596 nan 8.210 nan 0.000 0.401 259 S N 0.546 116.210 115.700 -0.060 0.000 2.371 259 S HA -0.127 4.343 4.470 0.000 0.000 0.224 259 S C 2.129 176.712 174.600 -0.029 0.000 1.029 259 S CA 0.580 58.753 58.200 -0.045 0.000 0.978 259 S CB -0.482 62.691 63.200 -0.045 0.000 0.833 259 S HN 0.304 nan 8.310 nan 0.000 0.466 260 R N 0.595 121.081 120.500 -0.023 0.000 2.119 260 R HA -0.087 4.253 4.340 0.000 0.000 0.246 260 R C 2.251 178.570 176.300 0.032 0.000 1.146 260 R CA 1.909 58.004 56.100 -0.007 0.000 0.962 260 R CB -0.668 29.629 30.300 -0.005 0.000 0.863 260 R HN 0.469 nan 8.270 nan 0.000 0.442 261 I N 1.193 121.781 120.570 0.030 0.000 2.099 261 I HA -0.311 3.859 4.170 0.000 0.000 0.239 261 I C 1.944 178.124 176.117 0.105 0.000 1.066 261 I CA 1.468 62.826 61.300 0.096 0.000 1.324 261 I CB -1.141 36.804 38.000 -0.091 0.000 1.037 261 I HN 0.256 nan 8.210 nan 0.000 0.401 262 N N 1.525 120.237 118.700 0.020 0.000 2.069 262 N HA -0.186 4.555 4.740 0.000 0.000 0.191 262 N C 1.434 176.949 175.510 0.008 0.000 1.031 262 N CA 1.317 54.375 53.050 0.013 0.000 0.852 262 N CB -0.591 37.891 38.487 -0.008 0.000 1.018 262 N HN 0.414 nan 8.380 nan 0.000 0.423 263 N N 0.998 119.695 118.700 -0.004 0.000 2.443 263 N HA -0.039 4.701 4.740 0.000 0.000 0.184 263 N C 0.499 175.983 175.510 -0.043 0.000 1.037 263 N CA 0.248 53.286 53.050 -0.020 0.000 0.896 263 N CB -0.055 38.419 38.487 -0.022 0.000 0.959 263 N HN 0.228 nan 8.380 nan 0.000 0.442 264 A N 0.157 122.948 122.820 -0.047 0.000 2.279 264 A HA 0.270 4.590 4.320 0.000 0.000 0.303 264 A C 1.518 178.987 177.584 -0.192 0.000 1.108 264 A CA -0.542 51.392 52.037 -0.171 0.000 0.830 264 A CB 0.441 19.261 19.000 -0.300 0.000 1.106 264 A HN 0.478 nan 8.150 nan 0.000 0.493 265 C N -1.086 118.035 119.300 -0.298 0.000 2.511 265 C HA 0.249 4.709 4.460 0.000 0.000 0.277 265 C C 0.827 175.724 174.990 -0.155 0.000 1.451 265 C CA -0.772 58.128 59.018 -0.197 0.000 1.735 265 C CB -2.647 24.986 27.740 -0.179 0.000 1.704 265 C HN 0.498 nan 8.230 nan 0.000 0.571 266 F N 2.486 122.402 119.950 -0.057 0.000 2.512 266 F HA 0.016 4.543 4.527 0.000 0.000 0.406 266 F C 1.882 177.586 175.800 -0.160 0.000 0.990 266 F CA 0.613 58.556 58.000 -0.094 0.000 1.137 266 F CB 0.259 39.216 39.000 -0.070 0.000 0.960 266 F HN 0.247 nan 8.300 nan 0.000 0.533 267 E N 3.125 123.263 120.200 -0.103 0.000 2.058 267 E HA -0.058 4.292 4.350 0.000 0.000 0.194 267 E C 0.198 176.660 176.600 -0.230 0.000 0.997 267 E CA 1.511 57.726 56.400 -0.308 0.000 0.801 267 E CB 0.175 29.387 29.700 -0.814 0.000 0.746 267 E HN 0.640 nan 8.360 nan 0.000 0.450 268 A N -1.344 121.332 122.820 -0.240 0.000 2.606 268 A HA 0.610 4.930 4.320 0.000 0.000 0.293 268 A C -1.591 175.947 177.584 -0.077 0.000 1.082 268 A CA -0.583 51.429 52.037 -0.042 0.000 0.685 268 A CB 1.841 20.939 19.000 0.162 0.000 1.284 268 A HN -0.038 nan 8.150 nan 0.000 0.408 269 V N 1.224 121.059 119.914 -0.131 0.000 2.444 269 V HA 0.539 4.659 4.120 0.000 0.000 0.294 269 V C -0.548 175.436 176.094 -0.183 0.000 1.022 269 V CA -0.555 61.605 62.300 -0.234 0.000 0.850 269 V CB 1.344 32.972 31.823 -0.324 0.000 0.992 269 V HN 0.713 nan 8.190 nan 0.000 0.426 270 V N 5.857 125.619 119.914 -0.252 0.000 2.417 270 V HA 0.769 4.889 4.120 0.000 0.000 0.291 270 V C -0.028 175.921 176.094 -0.241 0.000 1.024 270 V CA -0.524 61.552 62.300 -0.374 0.000 0.861 270 V CB 1.625 32.945 31.823 -0.839 0.000 0.985 270 V HN 0.768 nan 8.190 nan 0.000 0.436 271 V N 1.181 120.990 119.914 -0.175 0.000 3.160 271 V HA 0.905 5.025 4.120 0.000 0.000 0.310 271 V C 0.009 176.025 176.094 -0.130 0.000 1.181 271 V CA -0.485 61.739 62.300 -0.126 0.000 1.047 271 V CB 1.973 33.781 31.823 -0.025 0.000 1.068 271 V HN 0.882 nan 8.190 nan 0.000 0.441 272 T N -1.559 112.923 114.554 -0.120 0.000 2.912 272 T HA 0.368 4.718 4.350 0.000 0.000 0.280 272 T C 0.596 175.277 174.700 -0.033 0.000 0.989 272 T CA -0.287 61.762 62.100 -0.084 0.000 0.995 272 T CB 0.967 69.776 68.868 -0.099 0.000 1.077 272 T HN 0.659 nan 8.240 nan 0.000 0.531 273 N N 0.587 119.280 118.700 -0.012 0.000 2.635 273 N HA -0.056 4.684 4.740 0.000 0.000 0.191 273 N C 1.934 177.465 175.510 0.036 0.000 1.155 273 N CA 1.016 54.075 53.050 0.014 0.000 0.927 273 N CB -0.723 37.772 38.487 0.014 0.000 0.976 273 N HN 0.865 nan 8.380 nan 0.000 0.448 274 T N -2.426 112.156 114.554 0.047 0.000 2.833 274 T HA -0.040 4.310 4.350 0.000 0.000 0.269 274 T C 0.982 175.728 174.700 0.078 0.000 1.054 274 T CA 0.894 63.053 62.100 0.097 0.000 1.135 274 T CB 0.184 69.191 68.868 0.231 0.000 0.869 274 T HN 0.058 nan 8.240 nan 0.000 0.466 275 I N 1.456 122.061 120.570 0.058 0.000 2.608 275 I HA 0.423 4.593 4.170 0.000 0.000 0.295 275 I C -2.748 173.412 176.117 0.071 0.000 1.049 275 I CA -3.333 57.997 61.300 0.051 0.000 1.063 275 I CB 2.493 40.499 38.000 0.009 0.000 1.248 275 I HN -0.178 nan 8.210 nan 0.000 0.424 276 P HA 0.067 nan 4.420 nan 0.000 0.267 276 P C -0.464 176.894 177.300 0.096 0.000 1.205 276 P CA -0.086 63.073 63.100 0.098 0.000 0.765 276 P CB 0.521 32.298 31.700 0.129 0.000 0.828 277 Q N 1.750 121.595 119.800 0.076 0.000 2.245 277 Q HA 0.029 4.369 4.340 0.000 0.000 0.236 277 Q C 1.262 177.294 176.000 0.054 0.000 0.842 277 Q CA 0.325 56.187 55.803 0.098 0.000 0.945 277 Q CB 0.077 28.882 28.738 0.111 0.000 1.122 277 Q HN 0.440 nan 8.270 nan 0.000 0.506 278 E N 2.061 122.274 120.200 0.022 0.000 2.136 278 E HA -0.231 4.119 4.350 0.000 0.000 0.202 278 E C 1.620 178.214 176.600 -0.011 0.000 1.019 278 E CA 1.706 58.103 56.400 -0.005 0.000 0.819 278 E CB -0.111 29.574 29.700 -0.025 0.000 0.739 278 E HN 0.324 nan 8.360 nan 0.000 0.458 279 D N 0.111 120.513 120.400 0.003 0.000 2.117 279 D HA -0.173 4.467 4.640 0.000 0.000 0.197 279 D C 1.440 177.761 176.300 0.035 0.000 0.987 279 D CA 1.043 55.052 54.000 0.015 0.000 0.829 279 D CB 0.198 41.022 40.800 0.039 0.000 0.961 279 D HN 0.116 nan 8.370 nan 0.000 0.460 280 K N -0.103 120.327 120.400 0.051 0.000 2.243 280 K HA 0.033 4.353 4.320 0.000 0.000 0.201 280 K C 2.292 178.891 176.600 -0.000 0.000 1.051 280 K CA 0.114 56.425 56.287 0.040 0.000 0.970 280 K CB -0.022 32.506 32.500 0.046 0.000 0.755 280 K HN 0.300 nan 8.250 nan 0.000 0.465 281 M N 1.627 121.223 119.600 -0.006 0.000 2.229 281 M HA -0.139 4.341 4.480 0.000 0.000 0.264 281 M C 2.098 178.376 176.300 -0.038 0.000 1.063 281 M CA 1.529 56.816 55.300 -0.021 0.000 1.114 281 M CB -0.222 32.373 32.600 -0.009 0.000 1.387 281 M HN 0.120 nan 8.290 nan 0.000 0.420 282 K N -1.152 119.206 120.400 -0.071 0.000 2.103 282 K HA -0.114 4.206 4.320 0.000 0.000 0.204 282 K C 1.275 177.790 176.600 -0.142 0.000 1.052 282 K CA 1.069 57.276 56.287 -0.133 0.000 0.945 282 K CB -0.490 31.881 32.500 -0.215 0.000 0.722 282 K HN 0.375 nan 8.250 nan 0.000 0.443 283 H N -0.188 118.865 119.070 -0.028 0.000 2.539 283 H HA 0.141 4.697 4.556 0.000 0.000 0.267 283 H C -0.227 175.072 175.328 -0.048 0.000 0.982 283 H CA -0.061 55.967 56.048 -0.033 0.000 1.146 283 H CB 0.119 29.862 29.762 -0.031 0.000 1.382 283 H HN 0.179 nan 8.280 nan 0.000 0.577 284 C N 1.424 120.745 119.300 0.036 0.000 2.919 284 C HA 0.219 4.679 4.460 0.000 0.000 0.337 284 C C 1.898 176.870 174.990 -0.030 0.000 1.039 284 C CA -0.242 58.764 59.018 -0.021 0.000 1.373 284 C CB -0.465 27.220 27.740 -0.093 0.000 1.843 284 C HN 0.494 nan 8.230 nan 0.000 0.493 285 S N 3.673 119.366 115.700 -0.012 0.000 2.402 285 S HA -0.156 4.315 4.470 0.000 0.000 0.229 285 S C 1.779 176.378 174.600 -0.003 0.000 1.021 285 S CA 1.587 59.784 58.200 -0.005 0.000 0.974 285 S CB -0.184 63.019 63.200 0.005 0.000 0.800 285 S HN 0.922 nan 8.310 nan 0.000 0.484 286 K N 0.458 120.850 120.400 -0.012 0.000 2.504 286 K HA 0.167 4.487 4.320 0.000 0.000 0.195 286 K C 0.477 177.061 176.600 -0.028 0.000 1.036 286 K CA 0.222 56.505 56.287 -0.007 0.000 0.984 286 K CB -0.469 32.029 32.500 -0.003 0.000 0.788 286 K HN 0.417 nan 8.250 nan 0.000 0.488 287 I N 2.471 123.007 120.570 -0.057 0.000 2.588 287 I HA -0.003 4.167 4.170 0.000 0.000 0.283 287 I C -0.122 175.985 176.117 -0.016 0.000 1.119 287 I CA 0.108 61.368 61.300 -0.066 0.000 1.419 287 I CB 0.914 38.856 38.000 -0.096 0.000 1.394 287 I HN 0.252 nan 8.210 nan 0.000 0.562 288 Q N 4.933 124.715 119.800 -0.030 0.000 2.347 288 Q HA 0.511 4.851 4.340 0.000 0.000 0.271 288 Q C -1.134 174.828 176.000 -0.064 0.000 1.064 288 Q CA -0.789 55.012 55.803 -0.003 0.000 0.800 288 Q CB 3.283 32.070 28.738 0.081 0.000 1.304 288 Q HN 0.581 nan 8.270 nan 0.000 0.438 289 V N 0.695 120.598 119.914 -0.019 0.000 2.435 289 V HA 0.618 4.738 4.120 0.000 0.000 0.290 289 V C -0.457 175.617 176.094 -0.034 0.000 1.030 289 V CA -0.623 61.655 62.300 -0.037 0.000 0.881 289 V CB 0.901 32.723 31.823 -0.002 0.000 0.983 289 V HN 0.700 nan 8.190 nan 0.000 0.445 290 I N 4.429 124.951 120.570 -0.081 0.000 2.352 290 I HA 0.295 4.465 4.170 0.000 0.000 0.290 290 I C 0.133 176.239 176.117 -0.019 0.000 1.036 290 I CA -0.064 61.214 61.300 -0.037 0.000 1.336 290 I CB 1.029 38.983 38.000 -0.076 0.000 1.407 290 I HN 0.749 nan 8.210 nan 0.000 0.497 291 D N 6.772 127.175 120.400 0.006 0.000 2.348 291 D HA 0.182 4.822 4.640 0.000 0.000 0.253 291 D C 0.402 176.702 176.300 -0.000 0.000 1.161 291 D CA -0.176 53.827 54.000 0.005 0.000 0.876 291 D CB 0.985 41.792 40.800 0.012 0.000 1.160 291 D HN 0.442 nan 8.370 nan 0.000 0.459 292 I N 0.879 121.448 120.570 -0.002 0.000 4.025 292 I HA 0.175 4.345 4.170 0.000 0.000 0.336 292 I C 1.656 177.775 176.117 0.003 0.000 1.390 292 I CA -0.194 61.105 61.300 -0.003 0.000 1.099 292 I CB -0.255 37.742 38.000 -0.006 0.000 1.049 292 I HN 0.263 nan 8.210 nan 0.000 0.394 293 S N 0.783 116.485 115.700 0.004 0.000 2.382 293 S HA -0.180 4.290 4.470 0.000 0.000 0.228 293 S C 1.935 176.530 174.600 -0.007 0.000 1.027 293 S CA 1.102 59.303 58.200 0.002 0.000 0.991 293 S CB -0.449 62.751 63.200 0.001 0.000 0.823 293 S HN 0.405 nan 8.310 nan 0.000 0.469 294 M N 2.023 121.618 119.600 -0.009 0.000 2.117 294 M HA 0.131 4.611 4.480 0.000 0.000 0.262 294 M C 2.010 178.298 176.300 -0.020 0.000 1.065 294 M CA 1.121 56.412 55.300 -0.015 0.000 1.114 294 M CB -1.288 31.305 32.600 -0.012 0.000 1.361 294 M HN 0.396 nan 8.290 nan 0.000 0.408 295 I N -0.688 119.870 120.570 -0.019 0.000 2.226 295 I HA -0.338 3.832 4.170 0.000 0.000 0.245 295 I C 2.143 178.255 176.117 -0.008 0.000 1.100 295 I CA 1.005 62.291 61.300 -0.023 0.000 1.374 295 I CB -0.386 37.604 38.000 -0.018 0.000 1.057 295 I HN 0.241 nan 8.210 nan 0.000 0.413 296 L N 0.173 121.398 121.223 0.002 0.000 2.109 296 L HA -0.098 4.243 4.340 0.000 0.000 0.207 296 L C 2.828 179.686 176.870 -0.020 0.000 1.086 296 L CA 1.009 55.856 54.840 0.011 0.000 0.760 296 L CB -0.629 41.446 42.059 0.026 0.000 0.910 296 L HN 0.198 nan 8.230 nan 0.000 0.437 297 A N -0.093 122.707 122.820 -0.034 0.000 1.877 297 A HA -0.240 4.080 4.320 0.000 0.000 0.216 297 A C 2.183 179.726 177.584 -0.068 0.000 1.186 297 A CA 1.772 53.770 52.037 -0.065 0.000 0.620 297 A CB -0.439 18.529 19.000 -0.054 0.000 0.822 297 A HN 0.316 nan 8.150 nan 0.000 0.443 298 E N 0.244 120.420 120.200 -0.040 0.000 2.118 298 E HA -0.097 4.253 4.350 0.000 0.000 0.195 298 E C 2.050 178.634 176.600 -0.026 0.000 0.992 298 E CA 1.539 57.924 56.400 -0.025 0.000 0.804 298 E CB -0.488 29.203 29.700 -0.014 0.000 0.741 298 E HN 0.489 nan 8.360 nan 0.000 0.458 299 A N 0.034 122.841 122.820 -0.022 0.000 1.930 299 A HA -0.096 4.224 4.320 0.000 0.000 0.217 299 A C 2.340 179.913 177.584 -0.019 0.000 1.175 299 A CA 1.294 53.332 52.037 0.002 0.000 0.627 299 A CB -0.575 18.453 19.000 0.047 0.000 0.815 299 A HN 0.301 nan 8.150 nan 0.000 0.443 300 I N -1.104 119.410 120.570 -0.094 0.000 2.142 300 I HA -0.239 3.931 4.170 0.000 0.000 0.240 300 I C 2.710 178.673 176.117 -0.256 0.000 1.078 300 I CA 1.615 62.742 61.300 -0.288 0.000 1.343 300 I CB -0.310 37.385 38.000 -0.508 0.000 1.046 300 I HN 0.316 nan 8.210 nan 0.000 0.405 301 R N 0.873 121.270 120.500 -0.171 0.000 2.083 301 R HA -0.195 4.145 4.340 0.000 0.000 0.237 301 R C 2.511 178.810 176.300 -0.002 0.000 1.137 301 R CA 1.749 57.801 56.100 -0.081 0.000 0.951 301 R CB -0.128 30.136 30.300 -0.061 0.000 0.851 301 R HN 0.261 nan 8.270 nan 0.000 0.434 302 R N -0.957 119.538 120.500 -0.007 0.000 2.075 302 R HA -0.061 4.279 4.340 0.000 0.000 0.232 302 R C 2.325 178.635 176.300 0.018 0.000 1.126 302 R CA 1.875 57.981 56.100 0.010 0.000 0.963 302 R CB -0.358 29.950 30.300 0.013 0.000 0.858 302 R HN 0.235 nan 8.270 nan 0.000 0.435 303 T N -0.350 114.217 114.554 0.022 0.000 2.720 303 T HA -0.219 4.131 4.350 0.000 0.000 0.268 303 T C 1.577 176.318 174.700 0.069 0.000 1.037 303 T CA 1.914 64.027 62.100 0.022 0.000 1.144 303 T CB -0.340 68.534 68.868 0.010 0.000 0.864 303 T HN 0.429 nan 8.240 nan 0.000 0.444 304 H N 1.385 120.472 119.070 0.029 0.000 2.389 304 H HA 0.051 4.607 4.556 0.000 0.000 0.299 304 H C 2.062 177.404 175.328 0.023 0.000 1.081 304 H CA 1.466 57.553 56.048 0.065 0.000 1.345 304 H CB -0.078 29.704 29.762 0.034 0.000 1.393 304 H HN 0.141 nan 8.280 nan 0.000 0.520 305 N N -0.271 118.412 118.700 -0.028 0.000 2.416 305 N HA 0.033 4.773 4.740 0.000 0.000 0.177 305 N C 0.981 176.447 175.510 -0.073 0.000 1.036 305 N CA 1.067 54.072 53.050 -0.075 0.000 0.901 305 N CB 0.189 38.676 38.487 -0.001 0.000 0.976 305 N HN 0.589 nan 8.380 nan 0.000 0.444 306 G N 1.384 110.158 108.800 -0.044 0.000 2.160 306 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 306 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 306 G C -0.048 174.843 174.900 -0.015 0.000 1.022 306 G CA 0.648 45.732 45.100 -0.026 0.000 0.741 306 G HN 0.520 nan 8.290 nan 0.000 0.508 307 E N 0.290 120.484 120.200 -0.011 0.000 2.280 307 E HA 0.698 5.048 4.350 0.000 0.000 0.261 307 E C 0.796 177.393 176.600 -0.005 0.000 1.088 307 E CA -0.092 56.300 56.400 -0.014 0.000 0.915 307 E CB 0.600 30.290 29.700 -0.018 0.000 1.141 307 E HN 0.141 nan 8.360 nan 0.000 0.433 308 S N 0.676 116.368 115.700 -0.014 0.000 2.563 308 S HA 0.022 4.492 4.470 0.000 0.000 0.294 308 S C 0.576 175.173 174.600 -0.005 0.000 1.279 308 S CA -0.312 57.881 58.200 -0.011 0.000 1.069 308 S CB 0.671 63.860 63.200 -0.019 0.000 0.828 308 S HN 0.445 nan 8.310 nan 0.000 0.497 309 V N 2.916 122.795 119.914 -0.058 0.000 3.621 309 V HA -0.006 4.115 4.120 0.000 0.000 0.263 309 V C 2.222 178.014 176.094 -0.504 0.000 1.272 309 V CA 0.896 63.105 62.300 -0.151 0.000 1.080 309 V CB 0.151 31.939 31.823 -0.059 0.000 0.816 309 V HN 0.960 nan 8.190 nan 0.000 0.451 310 S N 1.073 116.498 115.700 -0.458 0.000 2.419 310 S HA -0.260 4.210 4.470 0.000 0.000 0.233 310 S C 2.029 176.264 174.600 -0.609 0.000 1.016 310 S CA 1.712 59.453 58.200 -0.765 0.000 0.974 310 S CB -0.641 62.475 63.200 -0.141 0.000 0.786 310 S HN 0.788 nan 8.310 nan 0.000 0.492 311 Y N 1.277 121.347 120.300 -0.384 0.000 2.509 311 Y HA 0.281 4.831 4.550 0.000 0.000 0.293 311 Y C 1.683 177.457 175.900 -0.211 0.000 1.133 311 Y CA 0.513 58.483 58.100 -0.217 0.000 1.283 311 Y CB -0.319 38.064 38.460 -0.128 0.000 1.001 311 Y HN 0.226 nan 8.280 nan 0.000 0.555 312 L N -0.002 120.776 121.223 -0.743 0.000 2.275 312 L HA -0.056 4.284 4.340 0.000 0.000 0.215 312 L C 0.824 177.534 176.870 -0.266 0.000 1.119 312 L CA 0.215 54.685 54.840 -0.617 0.000 0.790 312 L CB -0.449 41.368 42.059 -0.404 0.000 0.919 312 L HN 0.186 nan 8.230 nan 0.000 0.443 313 F N 0.000 119.864 119.950 -0.144 0.000 2.286 313 F HA 0.000 4.527 4.527 0.000 0.000 0.279 313 F CA 0.000 57.946 58.000 -0.090 0.000 1.383 313 F CB 0.000 38.970 39.000 -0.049 0.000 1.145 313 F HN 0.000 nan 8.300 nan 0.000 0.574