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 3efs_1_A DATA FIRST_RESID 2 DATA SEQUENCE FKNLIWLKEV DSTQERLKEW NVSYGTALVA DRQTKGRGRL GRKWLSQEGG DATA SEQUENCE LYFSFLLNPK EFENLLQLPL VLGLSVSEAL EEITEIPFSL KWPNDVYFQE DATA SEQUENCE KKVSGVLREL SKDKLIVGIG INVNQREIPE EIKDRATTLY EITGKDWDRK DATA SEQUENCE EVLLKVLKRI SENLKKFKEK SFKEFKGKIE SKMLYLGEEV KLLGEGKITG DATA SEQUENCE KLVGLSEKGG ALILTEEGIK EILSGEFSLR RS 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.766 175.800 -0.057 0.000 0.967 2 F CA 0.000 57.950 58.000 -0.084 0.000 1.383 2 F CB 0.000 38.896 39.000 -0.173 0.000 1.145 3 K N 0.178 120.639 120.400 0.101 0.000 2.782 3 K HA 0.210 4.488 4.320 -0.069 0.000 0.193 3 K C -0.429 176.214 176.600 0.070 0.000 1.592 3 K CA 0.066 56.395 56.287 0.070 0.000 1.247 3 K CB 0.475 32.999 32.500 0.039 0.000 1.691 3 K HN 0.434 nan 8.250 nan 0.000 0.605 4 N N 2.121 120.861 118.700 0.067 0.000 2.488 4 N HA 0.306 5.005 4.740 -0.069 0.000 0.274 4 N C -0.743 174.828 175.510 0.101 0.000 1.111 4 N CA -0.015 53.079 53.050 0.073 0.000 0.974 4 N CB 1.091 39.610 38.487 0.054 0.000 1.089 4 N HN 0.084 nan 8.380 nan 0.000 0.465 5 L N 2.799 124.090 121.223 0.114 0.000 2.370 5 L HA 0.588 4.886 4.340 -0.069 0.000 0.266 5 L C -0.377 176.587 176.870 0.157 0.000 1.002 5 L CA -0.846 54.076 54.840 0.136 0.000 0.818 5 L CB 2.139 44.306 42.059 0.181 0.000 1.325 5 L HN 0.346 nan 8.230 nan 0.000 0.418 6 I N 1.400 122.058 120.570 0.147 0.000 2.390 6 I HA 0.238 4.367 4.170 -0.069 0.000 0.283 6 I C -1.050 175.181 176.117 0.190 0.000 1.016 6 I CA -0.227 61.173 61.300 0.167 0.000 1.151 6 I CB 1.302 39.393 38.000 0.151 0.000 1.293 6 I HN 0.494 nan 8.210 nan 0.000 0.458 7 W N 8.168 129.515 121.300 0.079 0.000 2.294 7 W HA 0.498 5.117 4.660 -0.068 0.000 0.314 7 W C -1.587 174.984 176.519 0.086 0.000 1.044 7 W CA -0.713 56.680 57.345 0.080 0.000 1.284 7 W CB 1.456 30.948 29.460 0.054 0.000 1.231 7 W HN 0.269 nan 8.180 nan 0.000 0.419 8 L N 5.221 126.626 121.223 0.304 0.000 2.344 8 L HA 0.328 4.627 4.340 -0.069 0.000 0.272 8 L C 1.541 178.597 176.870 0.310 0.000 1.035 8 L CA -0.232 54.770 54.840 0.272 0.000 0.807 8 L CB 1.446 43.624 42.059 0.199 0.000 1.237 8 L HN 0.332 nan 8.230 nan 0.000 0.442 9 K N 0.399 120.943 120.400 0.240 0.000 2.031 9 K HA 0.025 4.303 4.320 -0.069 0.000 0.205 9 K C 0.111 176.810 176.600 0.166 0.000 1.049 9 K CA 1.060 57.474 56.287 0.212 0.000 0.939 9 K CB 0.260 32.846 32.500 0.144 0.000 0.717 9 K HN 0.588 nan 8.250 nan 0.000 0.438 10 E N 0.382 120.658 120.200 0.126 0.000 2.321 10 E HA 0.369 4.678 4.350 -0.069 0.000 0.278 10 E C -2.025 174.617 176.600 0.070 0.000 0.902 10 E CA -0.578 55.873 56.400 0.086 0.000 0.758 10 E CB 2.265 32.004 29.700 0.065 0.000 1.213 10 E HN -0.131 nan 8.360 nan 0.000 0.426 11 V N 3.006 122.941 119.914 0.035 0.000 3.216 11 V HA 0.172 4.250 4.120 -0.069 0.000 0.302 11 V C -0.163 175.911 176.094 -0.033 0.000 1.286 11 V CA -0.196 62.112 62.300 0.013 0.000 1.048 11 V CB 2.100 33.931 31.823 0.014 0.000 1.081 11 V HN 0.957 nan 8.190 nan 0.000 0.442 12 D N 1.729 122.097 120.400 -0.053 0.000 2.097 12 D HA 0.029 4.627 4.640 -0.069 0.000 0.197 12 D C 0.655 176.897 176.300 -0.096 0.000 0.984 12 D CA 1.704 55.661 54.000 -0.071 0.000 0.826 12 D CB 0.175 40.929 40.800 -0.076 0.000 0.973 12 D HN 0.631 nan 8.370 nan 0.000 0.460 13 S N -1.797 113.829 115.700 -0.123 0.000 2.582 13 S HA 0.249 4.677 4.470 -0.069 0.000 0.296 13 S C 0.580 175.079 174.600 -0.169 0.000 1.118 13 S CA 0.043 58.160 58.200 -0.138 0.000 0.947 13 S CB 0.836 63.954 63.200 -0.138 0.000 1.131 13 S HN 0.251 nan 8.310 nan 0.000 0.453 14 T N 2.144 116.614 114.554 -0.140 0.000 2.803 14 T HA -0.142 4.166 4.350 -0.069 0.000 0.269 14 T C 1.589 176.182 174.700 -0.178 0.000 1.052 14 T CA 1.223 63.242 62.100 -0.135 0.000 1.136 14 T CB -0.298 68.527 68.868 -0.072 0.000 0.864 14 T HN 0.582 nan 8.240 nan 0.000 0.467 15 Q N 0.881 120.566 119.800 -0.191 0.000 2.050 15 Q HA -0.084 4.214 4.340 -0.069 0.000 0.202 15 Q C 2.406 178.282 176.000 -0.207 0.000 0.980 15 Q CA 1.957 57.640 55.803 -0.200 0.000 0.840 15 Q CB -0.482 28.134 28.738 -0.203 0.000 0.898 15 Q HN 0.637 nan 8.270 nan 0.000 0.424 16 E N 0.508 120.579 120.200 -0.215 0.000 2.110 16 E HA -0.151 4.158 4.350 -0.069 0.000 0.193 16 E C 1.921 178.309 176.600 -0.354 0.000 0.988 16 E CA 0.986 57.245 56.400 -0.234 0.000 0.804 16 E CB 0.125 29.703 29.700 -0.203 0.000 0.745 16 E HN 0.055 nan 8.360 nan 0.000 0.458 17 R N -0.074 120.142 120.500 -0.472 0.000 2.081 17 R HA -0.028 4.270 4.340 -0.069 0.000 0.235 17 R C 2.288 178.152 176.300 -0.726 0.000 1.131 17 R CA 0.932 56.488 56.100 -0.906 0.000 0.960 17 R CB -0.768 28.936 30.300 -0.994 0.000 0.856 17 R HN 0.331 nan 8.270 nan 0.000 0.436 18 L N 0.544 121.568 121.223 -0.333 0.000 2.552 18 L HA -0.015 4.283 4.340 -0.069 0.000 0.227 18 L C 1.920 178.721 176.870 -0.115 0.000 1.146 18 L CA 0.700 55.461 54.840 -0.132 0.000 0.858 18 L CB -0.133 41.887 42.059 -0.066 0.000 0.969 18 L HN 0.114 nan 8.230 nan 0.000 0.451 19 K N -0.067 120.226 120.400 -0.178 0.000 2.186 19 K HA -0.052 4.226 4.320 -0.069 0.000 0.202 19 K C 1.616 178.158 176.600 -0.096 0.000 1.052 19 K CA 0.795 57.009 56.287 -0.122 0.000 0.965 19 K CB 0.244 32.665 32.500 -0.132 0.000 0.746 19 K HN 0.343 nan 8.250 nan 0.000 0.457 20 E N -0.676 119.424 120.200 -0.166 0.000 2.251 20 E HA -0.018 4.291 4.350 -0.069 0.000 0.194 20 E C -0.149 176.547 176.600 0.160 0.000 0.964 20 E CA 0.170 56.533 56.400 -0.061 0.000 0.868 20 E CB 0.301 29.915 29.700 -0.144 0.000 0.828 20 E HN 0.127 nan 8.360 nan 0.000 0.481 21 W N 1.977 123.266 121.300 -0.017 0.000 2.365 21 W HA 0.313 4.933 4.660 -0.067 0.000 0.316 21 W C -0.089 176.415 176.519 -0.026 0.000 1.164 21 W CA -1.258 56.077 57.345 -0.017 0.000 1.204 21 W CB 0.051 29.505 29.460 -0.010 0.000 1.213 21 W HN -0.152 nan 8.180 nan 0.000 0.539 22 N N 2.178 120.993 118.700 0.192 0.000 2.558 22 N HA 0.198 4.896 4.740 -0.069 0.000 0.233 22 N C -0.505 175.030 175.510 0.042 0.000 1.038 22 N CA -0.155 52.940 53.050 0.075 0.000 0.934 22 N CB 1.440 39.948 38.487 0.035 0.000 1.175 22 N HN 0.148 nan 8.380 nan 0.000 0.512 23 V N 1.400 121.333 119.914 0.031 0.000 2.834 23 V HA 0.484 4.563 4.120 -0.069 0.000 0.313 23 V C 0.436 176.465 176.094 -0.108 0.000 1.060 23 V CA -0.572 61.732 62.300 0.007 0.000 0.989 23 V CB 1.669 33.537 31.823 0.076 0.000 1.041 23 V HN 0.726 nan 8.190 nan 0.000 0.459 24 S N 4.371 120.014 115.700 -0.095 0.000 2.632 24 S HA 0.494 4.922 4.470 -0.069 0.000 0.267 24 S C -0.631 173.873 174.600 -0.159 0.000 1.276 24 S CA -0.387 57.711 58.200 -0.170 0.000 0.998 24 S CB 0.446 63.614 63.200 -0.052 0.000 0.953 24 S HN 0.527 nan 8.310 nan 0.000 0.547 25 Y N 0.395 120.717 120.300 0.037 0.000 2.457 25 Y HA 0.444 4.951 4.550 -0.070 0.000 0.341 25 Y C 1.826 177.664 175.900 -0.103 0.000 1.240 25 Y CA 0.742 58.852 58.100 0.017 0.000 1.437 25 Y CB -0.129 38.343 38.460 0.021 0.000 1.328 25 Y HN 1.149 nan 8.280 nan 0.000 0.588 26 G N 1.010 109.740 108.800 -0.118 0.000 2.136 26 G HA2 -0.232 3.687 3.960 -0.069 0.000 0.242 26 G HA3 -0.232 3.687 3.960 -0.069 0.000 0.242 26 G C -0.174 174.605 174.900 -0.201 0.000 0.989 26 G CA 0.115 44.856 45.100 -0.597 0.000 0.682 26 G HN 0.686 nan 8.290 nan 0.000 0.522 27 T N 0.288 114.902 114.554 0.099 0.000 2.824 27 T HA 0.751 5.060 4.350 -0.069 0.000 0.282 27 T C 0.058 174.963 174.700 0.342 0.000 0.993 27 T CA 0.373 62.592 62.100 0.198 0.000 0.967 27 T CB 1.939 70.881 68.868 0.123 0.000 0.960 27 T HN 1.404 nan 8.240 nan 0.000 0.441 28 A N 2.928 125.926 122.820 0.296 0.000 2.318 28 A HA 0.772 5.050 4.320 -0.069 0.000 0.324 28 A C -0.738 176.952 177.584 0.178 0.000 1.170 28 A CA -0.695 51.513 52.037 0.285 0.000 0.810 28 A CB 0.695 19.791 19.000 0.160 0.000 1.198 28 A HN 0.729 nan 8.150 nan 0.000 0.484 29 L N 4.013 125.350 121.223 0.190 0.000 2.260 29 L HA 0.602 4.900 4.340 -0.069 0.000 0.289 29 L C -0.696 176.206 176.870 0.054 0.000 1.057 29 L CA 0.087 55.001 54.840 0.124 0.000 0.811 29 L CB 1.140 43.284 42.059 0.142 0.000 1.184 29 L HN 0.422 nan 8.230 nan 0.000 0.429 30 V N 4.528 124.379 119.914 -0.105 0.000 2.581 30 V HA 0.914 4.993 4.120 -0.069 0.000 0.303 30 V C 0.013 175.917 176.094 -0.318 0.000 1.041 30 V CA -0.390 61.703 62.300 -0.344 0.000 0.907 30 V CB 1.327 32.549 31.823 -1.002 0.000 0.994 30 V HN 0.953 nan 8.190 nan 0.000 0.442 31 A N 1.879 124.602 122.820 -0.162 0.000 2.398 31 A HA 0.594 4.873 4.320 -0.069 0.000 0.301 31 A C 0.239 177.924 177.584 0.169 0.000 1.041 31 A CA -0.499 51.547 52.037 0.015 0.000 0.711 31 A CB 1.210 20.249 19.000 0.065 0.000 1.240 31 A HN 0.753 nan 8.150 nan 0.000 0.420 32 D N 0.613 121.162 120.400 0.249 0.000 2.219 32 D HA -0.032 4.567 4.640 -0.069 0.000 0.205 32 D C 0.738 177.242 176.300 0.339 0.000 0.970 32 D CA 1.404 55.607 54.000 0.339 0.000 0.851 32 D CB 0.327 41.331 40.800 0.339 0.000 0.943 32 D HN 0.588 nan 8.370 nan 0.000 0.488 33 R N -0.361 120.260 120.500 0.202 0.000 2.707 33 R HA 0.317 4.616 4.340 -0.069 0.000 0.272 33 R C -1.463 174.798 176.300 -0.065 0.000 1.011 33 R CA -0.505 55.631 56.100 0.061 0.000 0.893 33 R CB 1.751 32.090 30.300 0.064 0.000 1.233 33 R HN -0.184 nan 8.270 nan 0.000 0.464 34 Q N 0.881 120.562 119.800 -0.199 0.000 2.304 34 Q HA 0.277 4.575 4.340 -0.069 0.000 0.270 34 Q C -0.471 175.454 176.000 -0.125 0.000 1.035 34 Q CA -0.611 55.087 55.803 -0.176 0.000 0.781 34 Q CB 2.683 31.261 28.738 -0.267 0.000 1.261 34 Q HN 0.670 nan 8.270 nan 0.000 0.444 35 T N 0.720 115.227 114.554 -0.078 0.000 3.035 35 T HA 0.023 4.332 4.350 -0.069 0.000 0.259 35 T C 0.751 175.419 174.700 -0.054 0.000 1.078 35 T CA 0.785 62.852 62.100 -0.056 0.000 1.132 35 T CB 0.230 69.077 68.868 -0.036 0.000 0.900 35 T HN 0.258 nan 8.240 nan 0.000 0.480 36 K N 1.615 121.978 120.400 -0.061 0.000 3.202 36 K HA 0.370 4.648 4.320 -0.069 0.000 0.206 36 K C 0.171 176.740 176.600 -0.052 0.000 1.142 36 K CA -0.415 55.841 56.287 -0.052 0.000 0.979 36 K CB 0.266 32.733 32.500 -0.055 0.000 0.863 36 K HN 0.216 nan 8.250 nan 0.000 0.479 37 G N 1.643 110.419 108.800 -0.039 0.000 2.343 37 G HA2 0.101 4.019 3.960 -0.069 0.000 0.254 37 G HA3 0.101 4.019 3.960 -0.069 0.000 0.254 37 G C -0.323 174.610 174.900 0.055 0.000 1.277 37 G CA -0.263 44.840 45.100 0.005 0.000 0.909 37 G HN 0.221 nan 8.290 nan 0.000 0.502 38 R N 1.155 121.653 120.500 -0.005 0.000 2.803 38 R HA 0.606 4.904 4.340 -0.069 0.000 0.276 38 R C 0.632 176.903 176.300 -0.048 0.000 0.978 38 R CA -0.431 55.662 56.100 -0.011 0.000 0.939 38 R CB 1.895 32.158 30.300 -0.062 0.000 1.179 38 R HN 0.606 nan 8.270 nan 0.000 0.472 39 G N 0.200 108.998 108.800 -0.002 0.000 2.641 39 G HA2 0.204 4.122 3.960 -0.069 0.000 0.239 39 G HA3 0.204 4.122 3.960 -0.069 0.000 0.239 39 G C 0.431 175.274 174.900 -0.095 0.000 1.402 39 G CA -0.404 44.672 45.100 -0.040 0.000 1.046 39 G HN 0.427 nan 8.290 nan 0.000 0.565 40 R N -1.514 118.935 120.500 -0.084 0.000 2.307 40 R HA 0.158 4.456 4.340 -0.069 0.000 0.199 40 R C 0.335 176.591 176.300 -0.072 0.000 1.000 40 R CA 0.300 56.341 56.100 -0.098 0.000 1.023 40 R CB -0.081 30.161 30.300 -0.097 0.000 0.908 40 R HN 0.150 nan 8.270 nan 0.000 0.473 41 L N -0.796 120.399 121.223 -0.047 0.000 3.165 41 L HA 0.312 4.610 4.340 -0.069 0.000 0.327 41 L C 0.213 177.066 176.870 -0.029 0.000 1.294 41 L CA 0.359 55.175 54.840 -0.040 0.000 0.838 41 L CB 1.120 43.160 42.059 -0.032 0.000 1.274 41 L HN 0.183 nan 8.230 nan 0.000 0.590 42 G N 0.361 109.141 108.800 -0.034 0.000 2.155 42 G HA2 -0.311 3.607 3.960 -0.069 0.000 0.257 42 G HA3 -0.311 3.607 3.960 -0.069 0.000 0.257 42 G C 0.420 175.317 174.900 -0.005 0.000 0.983 42 G CA 0.563 45.647 45.100 -0.026 0.000 0.676 42 G HN 0.542 nan 8.290 nan 0.000 0.528 43 R N -0.171 120.337 120.500 0.013 0.000 2.582 43 R HA 0.546 4.844 4.340 -0.069 0.000 0.271 43 R C 0.196 176.534 176.300 0.064 0.000 1.078 43 R CA -0.715 55.407 56.100 0.036 0.000 1.127 43 R CB 0.521 30.854 30.300 0.054 0.000 1.038 43 R HN 0.146 nan 8.270 nan 0.000 0.500 44 K N 2.282 122.714 120.400 0.053 0.000 2.412 44 K HA -0.006 4.272 4.320 -0.069 0.000 0.284 44 K C -1.085 175.583 176.600 0.113 0.000 1.046 44 K CA -0.002 56.318 56.287 0.056 0.000 0.999 44 K CB 0.301 32.806 32.500 0.009 0.000 0.941 44 K HN 0.698 nan 8.250 nan 0.000 0.474 45 W N 8.840 130.101 121.300 -0.066 0.000 2.298 45 W HA 0.254 4.871 4.660 -0.073 0.000 0.327 45 W C -1.125 175.345 176.519 -0.081 0.000 0.988 45 W CA -1.076 56.231 57.345 -0.063 0.000 1.448 45 W CB 0.309 29.726 29.460 -0.072 0.000 1.243 45 W HN 0.472 nan 8.180 nan 0.000 0.388 46 L N 5.684 126.677 121.223 -0.385 0.000 2.660 46 L HA -0.084 4.214 4.340 -0.069 0.000 0.272 46 L C 0.726 177.390 176.870 -0.342 0.000 1.194 46 L CA 0.970 55.624 54.840 -0.310 0.000 0.945 46 L CB 0.018 41.913 42.059 -0.274 0.000 1.212 46 L HN 0.274 nan 8.230 nan 0.000 0.490 47 S N 3.566 119.119 115.700 -0.245 0.000 2.130 47 S HA 0.309 4.737 4.470 -0.069 0.000 0.165 47 S C -0.195 174.298 174.600 -0.178 0.000 1.677 47 S CA -0.740 57.214 58.200 -0.411 0.000 1.227 47 S CB 0.688 63.320 63.200 -0.946 0.000 1.115 47 S HN 0.570 nan 8.310 nan 0.000 0.452 48 Q N 1.690 121.518 119.800 0.046 0.000 2.222 48 Q HA 0.257 4.555 4.340 -0.069 0.000 0.211 48 Q C 0.230 176.343 176.000 0.187 0.000 1.013 48 Q CA -0.877 54.971 55.803 0.075 0.000 0.993 48 Q CB 0.748 29.508 28.738 0.037 0.000 1.151 48 Q HN 0.660 nan 8.270 nan 0.000 0.544 49 E N -0.738 119.537 120.200 0.126 0.000 2.413 49 E HA 0.215 4.523 4.350 -0.069 0.000 0.263 49 E C 0.339 177.009 176.600 0.118 0.000 1.015 49 E CA 0.372 56.854 56.400 0.138 0.000 0.916 49 E CB 0.209 29.960 29.700 0.084 0.000 0.947 49 E HN 0.809 nan 8.360 nan 0.000 0.440 50 G N 1.978 110.852 108.800 0.124 0.000 2.213 50 G HA2 -0.210 3.708 3.960 -0.069 0.000 0.226 50 G HA3 -0.210 3.708 3.960 -0.069 0.000 0.226 50 G C 0.445 175.377 174.900 0.053 0.000 0.992 50 G CA -0.264 44.881 45.100 0.075 0.000 0.632 50 G HN 0.954 nan 8.290 nan 0.000 0.511 51 G N -0.713 108.116 108.800 0.049 0.000 2.522 51 G HA2 0.676 4.594 3.960 -0.069 0.000 0.304 51 G HA3 0.676 4.594 3.960 -0.069 0.000 0.304 51 G C -0.827 173.760 174.900 -0.523 0.000 1.210 51 G CA -0.530 44.430 45.100 -0.234 0.000 0.960 51 G HN 0.855 nan 8.290 nan 0.000 0.497 52 L N 0.488 121.278 121.223 -0.723 0.000 2.319 52 L HA 0.592 4.890 4.340 -0.069 0.000 0.281 52 L C -1.556 174.965 176.870 -0.581 0.000 1.005 52 L CA -1.149 53.421 54.840 -0.450 0.000 0.828 52 L CB 0.826 42.824 42.059 -0.101 0.000 1.227 52 L HN 0.476 nan 8.230 nan 0.000 0.415 53 Y N 6.364 126.748 120.300 0.139 0.000 2.327 53 Y HA 0.640 5.147 4.550 -0.071 0.000 0.325 53 Y C -0.506 175.433 175.900 0.064 0.000 0.999 53 Y CA -0.968 57.157 58.100 0.043 0.000 1.195 53 Y CB 1.122 39.603 38.460 0.035 0.000 1.132 53 Y HN 0.497 nan 8.280 nan 0.000 0.455 54 F N -0.865 119.057 119.950 -0.046 0.000 2.645 54 F HA 0.925 5.412 4.527 -0.067 0.000 0.310 54 F C -0.903 174.849 175.800 -0.081 0.000 1.102 54 F CA -1.125 56.824 58.000 -0.086 0.000 0.952 54 F CB 1.821 40.743 39.000 -0.128 0.000 1.326 54 F HN 0.202 nan 8.300 nan 0.000 0.456 55 S N 1.183 116.925 115.700 0.070 0.000 2.569 55 S HA 0.857 5.285 4.470 -0.069 0.000 0.280 55 S C -1.399 173.298 174.600 0.163 0.000 1.111 55 S CA -0.719 57.434 58.200 -0.078 0.000 0.887 55 S CB 2.033 65.139 63.200 -0.157 0.000 1.095 55 S HN 0.803 nan 8.310 nan 0.000 0.476 56 F N -0.375 119.601 119.950 0.042 0.000 2.685 56 F HA 0.852 5.338 4.527 -0.068 0.000 0.315 56 F C -1.948 173.925 175.800 0.122 0.000 1.126 56 F CA -1.390 56.694 58.000 0.140 0.000 0.950 56 F CB 0.432 39.593 39.000 0.269 0.000 1.360 56 F HN 0.293 nan 8.300 nan 0.000 0.469 57 L N 2.398 123.868 121.223 0.411 0.000 2.334 57 L HA 0.696 4.995 4.340 -0.069 0.000 0.275 57 L C -0.549 176.648 176.870 0.546 0.000 1.036 57 L CA -0.522 54.498 54.840 0.302 0.000 0.807 57 L CB 1.661 43.808 42.059 0.147 0.000 1.231 57 L HN 0.651 nan 8.230 nan 0.000 0.438 58 L N 1.447 122.936 121.223 0.444 0.000 2.350 58 L HA 0.468 4.767 4.340 -0.069 0.000 0.260 58 L C -0.270 176.853 176.870 0.422 0.000 1.015 58 L CA -0.785 54.330 54.840 0.458 0.000 0.821 58 L CB 2.090 44.329 42.059 0.300 0.000 1.370 58 L HN 0.534 nan 8.230 nan 0.000 0.416 59 N N 1.303 120.110 118.700 0.178 0.000 2.411 59 N HA 0.165 4.863 4.740 -0.069 0.000 0.259 59 N C -1.909 173.694 175.510 0.156 0.000 1.103 59 N CA -1.303 51.776 53.050 0.049 0.000 0.954 59 N CB 1.297 39.613 38.487 -0.285 0.000 1.085 59 N HN 0.291 nan 8.380 nan 0.000 0.485 60 P HA -0.136 nan 4.420 nan 0.000 0.223 60 P C 0.062 177.409 177.300 0.080 0.000 1.144 60 P CA 1.246 64.418 63.100 0.121 0.000 0.783 60 P CB 0.241 31.998 31.700 0.095 0.000 0.771 61 K N -0.802 119.623 120.400 0.040 0.000 2.426 61 K HA 0.045 4.323 4.320 -0.069 0.000 0.193 61 K C 1.533 178.099 176.600 -0.057 0.000 1.028 61 K CA 0.549 56.835 56.287 -0.002 0.000 1.047 61 K CB 0.179 32.673 32.500 -0.010 0.000 0.821 61 K HN 0.272 nan 8.250 nan 0.000 0.513 62 E N -0.289 119.853 120.200 -0.097 0.000 2.175 62 E HA 0.090 4.398 4.350 -0.069 0.000 0.195 62 E C -0.292 176.073 176.600 -0.392 0.000 0.934 62 E CA 0.350 56.557 56.400 -0.321 0.000 0.870 62 E CB 0.365 29.754 29.700 -0.517 0.000 0.838 62 E HN 0.023 nan 8.360 nan 0.000 0.474 63 F N 2.051 122.063 119.950 0.104 0.000 2.469 63 F HA 0.199 4.684 4.527 -0.070 0.000 0.332 63 F C 0.061 175.940 175.800 0.130 0.000 1.103 63 F CA -1.145 56.962 58.000 0.179 0.000 0.979 63 F CB 1.247 40.341 39.000 0.157 0.000 1.137 63 F HN -0.160 nan 8.300 nan 0.000 0.463 64 E N 0.831 121.238 120.200 0.345 0.000 2.052 64 E HA 0.142 4.450 4.350 -0.069 0.000 0.283 64 E C -0.570 176.125 176.600 0.158 0.000 1.071 64 E CA -0.493 56.029 56.400 0.202 0.000 0.851 64 E CB 0.044 29.842 29.700 0.164 0.000 1.066 64 E HN 0.813 nan 8.360 nan 0.000 0.396 65 N N 3.397 122.148 118.700 0.085 0.000 2.378 65 N HA 0.017 4.716 4.740 -0.069 0.000 0.243 65 N C 0.606 176.095 175.510 -0.036 0.000 1.137 65 N CA -0.302 52.753 53.050 0.007 0.000 0.862 65 N CB 0.305 38.786 38.487 -0.009 0.000 1.116 65 N HN 0.360 nan 8.380 nan 0.000 0.499 66 L N -0.094 121.116 121.223 -0.021 0.000 1.971 66 L HA 0.176 4.474 4.340 -0.069 0.000 0.208 66 L C 1.433 178.248 176.870 -0.091 0.000 1.083 66 L CA 1.661 56.477 54.840 -0.041 0.000 0.753 66 L CB -0.234 41.819 42.059 -0.010 0.000 0.893 66 L HN 0.401 nan 8.230 nan 0.000 0.436 67 L N -2.673 118.488 121.223 -0.103 0.000 2.806 67 L HA 0.138 4.436 4.340 -0.069 0.000 0.242 67 L C 2.250 179.000 176.870 -0.200 0.000 1.068 67 L CA 0.057 54.800 54.840 -0.161 0.000 0.923 67 L CB -0.003 42.008 42.059 -0.080 0.000 1.364 67 L HN 0.205 nan 8.230 nan 0.000 0.511 68 Q N 0.276 119.938 119.800 -0.231 0.000 2.050 68 Q HA -0.227 4.071 4.340 -0.069 0.000 0.202 68 Q C 2.110 177.981 176.000 -0.215 0.000 0.980 68 Q CA 1.613 57.215 55.803 -0.335 0.000 0.840 68 Q CB -0.105 28.524 28.738 -0.182 0.000 0.898 68 Q HN 0.272 nan 8.270 nan 0.000 0.424 69 L N 1.176 122.255 121.223 -0.241 0.000 1.989 69 L HA -0.115 4.183 4.340 -0.069 0.000 0.211 69 L C -0.971 175.733 176.870 -0.277 0.000 1.071 69 L CA 2.039 56.677 54.840 -0.337 0.000 0.749 69 L CB -1.202 40.717 42.059 -0.233 0.000 0.890 69 L HN 0.053 nan 8.230 nan 0.000 0.431 70 P HA -0.171 nan 4.420 nan 0.000 0.216 70 P C 2.121 179.326 177.300 -0.159 0.000 1.150 70 P CA 1.560 64.539 63.100 -0.202 0.000 0.837 70 P CB -0.060 31.509 31.700 -0.219 0.000 0.786 71 L N -1.461 119.699 121.223 -0.104 0.000 2.056 71 L HA -0.130 4.168 4.340 -0.069 0.000 0.207 71 L C 2.364 179.209 176.870 -0.041 0.000 1.078 71 L CA 1.244 56.092 54.840 0.012 0.000 0.749 71 L CB -1.003 41.187 42.059 0.218 0.000 0.901 71 L HN -0.131 nan 8.230 nan 0.000 0.433 72 V N -0.016 119.803 119.914 -0.157 0.000 2.358 72 V HA -0.250 3.829 4.120 -0.069 0.000 0.246 72 V C 2.369 178.277 176.094 -0.310 0.000 1.047 72 V CA 1.417 63.481 62.300 -0.393 0.000 1.035 72 V CB -0.277 31.117 31.823 -0.715 0.000 0.658 72 V HN 0.329 nan 8.190 nan 0.000 0.452 73 L N 0.330 121.401 121.223 -0.254 0.000 2.046 73 L HA -0.090 4.208 4.340 -0.069 0.000 0.208 73 L C 2.648 179.437 176.870 -0.134 0.000 1.077 73 L CA 1.791 56.522 54.840 -0.182 0.000 0.747 73 L CB -1.141 40.816 42.059 -0.170 0.000 0.896 73 L HN 0.468 nan 8.230 nan 0.000 0.432 74 G N -0.180 108.549 108.800 -0.117 0.000 2.418 74 G HA2 -0.241 3.677 3.960 -0.069 0.000 0.217 74 G HA3 -0.241 3.677 3.960 -0.069 0.000 0.217 74 G C 1.639 176.509 174.900 -0.051 0.000 1.158 74 G CA 0.431 45.487 45.100 -0.073 0.000 0.771 74 G HN 0.229 nan 8.290 nan 0.000 0.545 75 L N 0.742 121.934 121.223 -0.052 0.000 2.042 75 L HA -0.129 4.169 4.340 -0.069 0.000 0.210 75 L C 3.074 179.924 176.870 -0.033 0.000 1.076 75 L CA 1.776 56.604 54.840 -0.021 0.000 0.749 75 L CB -0.317 41.729 42.059 -0.022 0.000 0.893 75 L HN 0.244 nan 8.230 nan 0.000 0.432 76 S N -0.775 114.880 115.700 -0.076 0.000 2.353 76 S HA -0.223 4.205 4.470 -0.069 0.000 0.222 76 S C 1.799 176.358 174.600 -0.068 0.000 1.035 76 S CA 1.508 59.667 58.200 -0.067 0.000 1.025 76 S CB -0.523 62.617 63.200 -0.099 0.000 0.902 76 S HN 0.489 nan 8.310 nan 0.000 0.440 77 V N 2.369 122.233 119.914 -0.083 0.000 2.427 77 V HA -0.148 3.930 4.120 -0.069 0.000 0.248 77 V C 2.428 178.429 176.094 -0.155 0.000 1.051 77 V CA 2.397 64.634 62.300 -0.106 0.000 1.048 77 V CB -0.850 30.910 31.823 -0.104 0.000 0.666 77 V HN 0.681 nan 8.190 nan 0.000 0.456 78 S N -0.572 115.055 115.700 -0.122 0.000 2.368 78 S HA -0.241 4.188 4.470 -0.069 0.000 0.225 78 S C 1.842 176.412 174.600 -0.051 0.000 1.030 78 S CA 1.694 59.823 58.200 -0.118 0.000 0.999 78 S CB -0.712 62.495 63.200 0.011 0.000 0.844 78 S HN 0.776 nan 8.310 nan 0.000 0.459 79 E N 1.591 121.779 120.200 -0.019 0.000 2.110 79 E HA -0.033 4.275 4.350 -0.069 0.000 0.193 79 E C 2.414 179.001 176.600 -0.022 0.000 0.988 79 E CA 1.038 57.442 56.400 0.007 0.000 0.804 79 E CB -0.400 29.313 29.700 0.022 0.000 0.745 79 E HN 0.738 nan 8.360 nan 0.000 0.458 80 A N 1.013 123.795 122.820 -0.063 0.000 1.873 80 A HA -0.119 4.159 4.320 -0.069 0.000 0.215 80 A C 2.161 179.673 177.584 -0.120 0.000 1.186 80 A CA 0.875 52.863 52.037 -0.081 0.000 0.616 80 A CB -0.536 18.406 19.000 -0.096 0.000 0.823 80 A HN 0.122 nan 8.150 nan 0.000 0.442 81 L N -0.663 120.443 121.223 -0.194 0.000 2.083 81 L HA -0.189 4.109 4.340 -0.069 0.000 0.209 81 L C 2.532 179.344 176.870 -0.097 0.000 1.083 81 L CA 1.534 56.206 54.840 -0.280 0.000 0.752 81 L CB -0.615 41.067 42.059 -0.629 0.000 0.899 81 L HN 0.487 nan 8.230 nan 0.000 0.433 82 E N -0.112 120.108 120.200 0.032 0.000 2.150 82 E HA -0.252 4.057 4.350 -0.069 0.000 0.193 82 E C 2.012 178.639 176.600 0.044 0.000 0.985 82 E CA 0.929 57.411 56.400 0.137 0.000 0.814 82 E CB 0.027 29.827 29.700 0.166 0.000 0.752 82 E HN 0.453 nan 8.360 nan 0.000 0.466 83 E N 0.683 120.886 120.200 0.006 0.000 2.150 83 E HA -0.158 4.150 4.350 -0.069 0.000 0.193 83 E C 1.873 178.468 176.600 -0.009 0.000 0.985 83 E CA 0.720 57.123 56.400 0.005 0.000 0.814 83 E CB 0.147 29.848 29.700 0.001 0.000 0.752 83 E HN 0.248 nan 8.360 nan 0.000 0.466 84 I N 0.115 120.642 120.570 -0.070 0.000 2.429 84 I HA -0.122 4.006 4.170 -0.069 0.000 0.247 84 I C 2.603 178.607 176.117 -0.188 0.000 1.099 84 I CA 1.373 62.608 61.300 -0.109 0.000 1.422 84 I CB -0.161 37.712 38.000 -0.212 0.000 1.112 84 I HN 0.165 nan 8.210 nan 0.000 0.430 85 T N -2.721 111.632 114.554 -0.335 0.000 3.057 85 T HA 0.094 4.402 4.350 -0.069 0.000 0.254 85 T C 0.716 175.417 174.700 0.001 0.000 1.094 85 T CA 0.105 62.005 62.100 -0.334 0.000 1.088 85 T CB -0.128 68.476 68.868 -0.441 0.000 0.934 85 T HN 0.394 nan 8.240 nan 0.000 0.497 86 E N 0.693 120.905 120.200 0.019 0.000 2.637 86 E HA -0.120 4.188 4.350 -0.069 0.000 0.265 86 E C -0.778 175.844 176.600 0.035 0.000 1.073 86 E CA 0.146 56.576 56.400 0.049 0.000 0.778 86 E CB -1.228 28.515 29.700 0.071 0.000 1.362 86 E HN 0.506 nan 8.360 nan 0.000 0.413 87 I N 0.232 120.815 120.570 0.022 0.000 2.474 87 I HA 0.344 4.472 4.170 -0.069 0.000 0.294 87 I C -2.220 173.829 176.117 -0.112 0.000 1.005 87 I CA -2.601 58.650 61.300 -0.080 0.000 1.113 87 I CB 1.148 38.993 38.000 -0.258 0.000 1.289 87 I HN -0.241 nan 8.210 nan 0.000 0.436 88 P HA 0.329 nan 4.420 nan 0.000 0.271 88 P C -1.060 176.117 177.300 -0.205 0.000 1.216 88 P CA 0.225 63.300 63.100 -0.043 0.000 0.776 88 P CB 0.423 32.113 31.700 -0.016 0.000 0.881 89 F N -0.047 119.977 119.950 0.124 0.000 2.593 89 F HA 0.493 4.977 4.527 -0.071 0.000 0.320 89 F C 0.566 176.417 175.800 0.085 0.000 1.060 89 F CA -0.345 57.741 58.000 0.143 0.000 0.940 89 F CB 1.847 40.913 39.000 0.109 0.000 1.268 89 F HN 0.112 nan 8.300 nan 0.000 0.475 90 S N 1.366 117.244 115.700 0.296 0.000 2.648 90 S HA 0.751 5.179 4.470 -0.069 0.000 0.305 90 S C -1.089 173.615 174.600 0.174 0.000 1.094 90 S CA -0.786 57.505 58.200 0.152 0.000 0.983 90 S CB 1.598 64.818 63.200 0.033 0.000 1.101 90 S HN 0.369 nan 8.310 nan 0.000 0.514 91 L N 2.008 123.292 121.223 0.102 0.000 2.325 91 L HA 0.541 4.839 4.340 -0.069 0.000 0.281 91 L C -0.433 176.479 176.870 0.069 0.000 1.004 91 L CA -0.853 54.054 54.840 0.112 0.000 0.823 91 L CB 1.481 43.604 42.059 0.106 0.000 1.236 91 L HN 0.446 nan 8.230 nan 0.000 0.415 92 K N 2.883 123.335 120.400 0.087 0.000 2.262 92 K HA 0.150 4.428 4.320 -0.069 0.000 0.282 92 K C -0.871 175.813 176.600 0.141 0.000 1.066 92 K CA -0.295 56.009 56.287 0.028 0.000 0.901 92 K CB 0.588 33.037 32.500 -0.086 0.000 1.089 92 K HN 0.409 nan 8.250 nan 0.000 0.476 93 W N 7.892 129.197 121.300 0.009 0.000 2.264 93 W HA 0.170 4.769 4.660 -0.101 0.000 0.331 93 W C -1.859 174.688 176.519 0.046 0.000 1.364 93 W CA -1.407 55.958 57.345 0.033 0.000 1.253 93 W CB 0.975 30.455 29.460 0.033 0.000 1.215 93 W HN 0.648 nan 8.180 nan 0.000 0.561 94 P HA 0.098 nan 4.420 nan 0.000 0.275 94 P C -1.167 175.929 177.300 -0.340 0.000 1.310 94 P CA 0.444 63.028 63.100 -0.860 0.000 0.904 94 P CB 0.476 31.382 31.700 -1.323 0.000 1.381 95 N N -0.181 118.403 118.700 -0.193 0.000 2.785 95 N HA 0.306 5.004 4.740 -0.069 0.000 0.224 95 N C -1.499 173.987 175.510 -0.040 0.000 1.448 95 N CA -0.380 52.592 53.050 -0.129 0.000 0.748 95 N CB -0.010 38.366 38.487 -0.185 0.000 1.385 95 N HN -0.316 nan 8.380 nan 0.000 0.538 96 D N -0.303 120.124 120.400 0.044 0.000 2.685 96 D HA 0.291 4.889 4.640 -0.069 0.000 0.236 96 D C -1.278 175.146 176.300 0.207 0.000 1.233 96 D CA -0.292 53.791 54.000 0.140 0.000 0.760 96 D CB 2.704 43.701 40.800 0.327 0.000 1.410 96 D HN 0.028 nan 8.370 nan 0.000 0.439 97 V N 2.417 122.422 119.914 0.153 0.000 2.384 97 V HA 0.468 4.547 4.120 -0.069 0.000 0.287 97 V C -0.870 175.349 176.094 0.207 0.000 1.020 97 V CA -0.470 61.929 62.300 0.165 0.000 0.850 97 V CB 0.848 32.671 31.823 -0.000 0.000 0.987 97 V HN 0.415 nan 8.190 nan 0.000 0.436 98 Y N 3.600 123.999 120.300 0.165 0.000 2.549 98 Y HA 0.630 5.139 4.550 -0.069 0.000 0.339 98 Y C -0.530 175.586 175.900 0.360 0.000 1.053 98 Y CA -1.288 56.934 58.100 0.204 0.000 1.105 98 Y CB 2.139 40.641 38.460 0.069 0.000 1.258 98 Y HN 0.603 nan 8.280 nan 0.000 0.478 99 F N 3.426 123.549 119.950 0.289 0.000 2.434 99 F HA 0.390 4.875 4.527 -0.070 0.000 0.355 99 F C 0.218 176.066 175.800 0.079 0.000 1.115 99 F CA -0.596 57.470 58.000 0.111 0.000 1.010 99 F CB 0.127 39.142 39.000 0.025 0.000 1.234 99 F HN 0.831 nan 8.300 nan 0.000 0.439 100 Q N 2.053 121.565 119.800 -0.480 0.000 1.849 100 Q HA -0.290 4.008 4.340 -0.069 0.000 0.327 100 Q C 0.433 176.383 176.000 -0.083 0.000 1.529 100 Q CA 2.089 57.661 55.803 -0.384 0.000 0.932 100 Q CB -0.918 27.492 28.738 -0.547 0.000 2.091 100 Q HN 0.692 nan 8.270 nan 0.000 0.685 101 E N 0.062 120.286 120.200 0.039 0.000 2.572 101 E HA 0.160 4.469 4.350 -0.069 0.000 0.220 101 E C -0.501 176.306 176.600 0.344 0.000 0.945 101 E CA 0.156 56.667 56.400 0.185 0.000 1.070 101 E CB 0.740 30.527 29.700 0.146 0.000 1.090 101 E HN 0.157 nan 8.360 nan 0.000 0.506 102 K N 1.561 122.130 120.400 0.283 0.000 2.130 102 K HA 0.302 4.580 4.320 -0.069 0.000 0.268 102 K C 0.081 176.670 176.600 -0.018 0.000 0.983 102 K CA -0.485 55.916 56.287 0.190 0.000 0.893 102 K CB 2.189 34.791 32.500 0.170 0.000 1.066 102 K HN -0.141 nan 8.250 nan 0.000 0.450 103 K N 1.684 121.848 120.400 -0.393 0.000 2.276 103 K HA 0.162 4.440 4.320 -0.069 0.000 0.283 103 K C 0.291 176.738 176.600 -0.255 0.000 1.044 103 K CA -0.215 55.568 56.287 -0.841 0.000 0.944 103 K CB 0.738 32.720 32.500 -0.863 0.000 1.012 103 K HN 0.267 nan 8.250 nan 0.000 0.472 104 V N 1.476 121.301 119.914 -0.148 0.000 3.455 104 V HA 0.094 4.172 4.120 -0.069 0.000 0.250 104 V C 0.153 176.244 176.094 -0.005 0.000 1.230 104 V CA 0.078 62.370 62.300 -0.013 0.000 1.105 104 V CB 1.033 32.898 31.823 0.070 0.000 0.850 104 V HN 0.763 nan 8.190 nan 0.000 0.461 105 S N -0.175 115.512 115.700 -0.020 0.000 2.546 105 S HA 0.722 5.150 4.470 -0.069 0.000 0.272 105 S C -0.516 174.083 174.600 -0.002 0.000 1.140 105 S CA 0.008 58.212 58.200 0.006 0.000 0.920 105 S CB 1.663 64.812 63.200 -0.086 0.000 1.083 105 S HN 0.450 nan 8.310 nan 0.000 0.476 106 G N 2.138 110.902 108.800 -0.061 0.000 2.461 106 G HA2 0.627 4.545 3.960 -0.069 0.000 0.323 106 G HA3 0.627 4.545 3.960 -0.069 0.000 0.323 106 G C -1.278 173.410 174.900 -0.353 0.000 1.229 106 G CA -0.503 44.465 45.100 -0.219 0.000 0.941 106 G HN 0.777 nan 8.290 nan 0.000 0.477 107 V N 2.696 122.446 119.914 -0.274 0.000 2.459 107 V HA 0.619 4.697 4.120 -0.069 0.000 0.295 107 V C -0.469 175.438 176.094 -0.311 0.000 1.029 107 V CA -0.745 61.374 62.300 -0.302 0.000 0.874 107 V CB 1.345 33.032 31.823 -0.227 0.000 0.985 107 V HN 0.699 nan 8.190 nan 0.000 0.438 108 L N 6.293 127.300 121.223 -0.359 0.000 2.408 108 L HA 0.909 5.207 4.340 -0.069 0.000 0.268 108 L C -0.729 175.954 176.870 -0.312 0.000 0.986 108 L CA -0.571 54.076 54.840 -0.322 0.000 0.820 108 L CB 2.049 43.895 42.059 -0.354 0.000 1.303 108 L HN 0.772 nan 8.230 nan 0.000 0.411 109 R N 2.438 122.787 120.500 -0.252 0.000 2.621 109 R HA 0.849 5.147 4.340 -0.069 0.000 0.292 109 R C -1.232 174.961 176.300 -0.178 0.000 0.969 109 R CA -0.731 55.232 56.100 -0.228 0.000 0.887 109 R CB 1.354 31.533 30.300 -0.201 0.000 1.180 109 R HN 0.622 nan 8.270 nan 0.000 0.450 110 E N 1.873 121.975 120.200 -0.163 0.000 2.367 110 E HA 0.483 4.791 4.350 -0.069 0.000 0.273 110 E C -1.218 175.327 176.600 -0.093 0.000 0.903 110 E CA -1.129 55.195 56.400 -0.125 0.000 0.764 110 E CB 2.386 32.006 29.700 -0.135 0.000 1.252 110 E HN 0.266 nan 8.360 nan 0.000 0.446 111 L N 1.402 122.583 121.223 -0.069 0.000 2.349 111 L HA 0.404 4.703 4.340 -0.069 0.000 0.278 111 L C -0.456 176.390 176.870 -0.040 0.000 0.996 111 L CA -0.210 54.605 54.840 -0.043 0.000 0.825 111 L CB 1.942 43.984 42.059 -0.028 0.000 1.243 111 L HN 0.329 nan 8.230 nan 0.000 0.412 112 S N 4.266 119.947 115.700 -0.032 0.000 2.389 112 S HA 0.463 4.891 4.470 -0.069 0.000 0.201 112 S C -1.192 173.399 174.600 -0.014 0.000 1.422 112 S CA -0.599 57.582 58.200 -0.031 0.000 1.216 112 S CB -0.245 62.927 63.200 -0.046 0.000 1.130 112 S HN 0.460 nan 8.310 nan 0.000 0.465 113 K N 3.258 123.654 120.400 -0.007 0.000 6.228 113 K HA -0.146 4.132 4.320 -0.069 0.000 0.581 113 K C -0.075 176.534 176.600 0.016 0.000 1.437 113 K CA 1.283 57.572 56.287 0.004 0.000 1.549 113 K CB -1.953 30.548 32.500 0.002 0.000 1.807 113 K HN 1.233 nan 8.250 nan 0.000 0.358 114 D N -0.319 120.095 120.400 0.024 0.000 2.733 114 D HA -0.259 4.339 4.640 -0.069 0.000 0.232 114 D C -0.671 175.665 176.300 0.059 0.000 1.161 114 D CA 1.739 55.765 54.000 0.043 0.000 0.653 114 D CB -0.646 40.181 40.800 0.046 0.000 1.052 114 D HN 0.625 nan 8.370 nan 0.000 0.424 115 K N -0.541 119.886 120.400 0.045 0.000 2.427 115 K HA 0.559 4.837 4.320 -0.069 0.000 0.252 115 K C -1.331 175.294 176.600 0.041 0.000 0.931 115 K CA -1.349 54.969 56.287 0.053 0.000 0.793 115 K CB 1.977 34.488 32.500 0.019 0.000 1.211 115 K HN 0.069 nan 8.250 nan 0.000 0.426 116 L N 5.350 126.618 121.223 0.074 0.000 2.301 116 L HA 0.469 4.767 4.340 -0.069 0.000 0.278 116 L C -1.246 175.615 176.870 -0.015 0.000 1.022 116 L CA -0.244 54.617 54.840 0.035 0.000 0.854 116 L CB 0.537 42.647 42.059 0.084 0.000 1.226 116 L HN 0.527 nan 8.230 nan 0.000 0.429 117 I N 5.741 126.255 120.570 -0.093 0.000 2.330 117 I HA 0.370 4.498 4.170 -0.069 0.000 0.289 117 I C -0.504 175.432 176.117 -0.301 0.000 1.001 117 I CA -0.847 60.351 61.300 -0.170 0.000 1.193 117 I CB 1.595 39.507 38.000 -0.147 0.000 1.345 117 I HN 0.185 nan 8.210 nan 0.000 0.461 118 V N 5.192 124.796 119.914 -0.515 0.000 2.427 118 V HA 0.633 4.712 4.120 -0.069 0.000 0.286 118 V C 0.586 176.254 176.094 -0.710 0.000 1.034 118 V CA -0.412 61.467 62.300 -0.700 0.000 0.893 118 V CB 1.528 32.697 31.823 -1.090 0.000 0.982 118 V HN 0.908 nan 8.190 nan 0.000 0.452 119 G N 5.077 113.544 108.800 -0.555 0.000 2.557 119 G HA2 0.736 4.654 3.960 -0.069 0.000 0.310 119 G HA3 0.736 4.654 3.960 -0.069 0.000 0.310 119 G C -1.022 173.513 174.900 -0.609 0.000 1.328 119 G CA -0.430 44.346 45.100 -0.540 0.000 0.945 119 G HN 0.597 nan 8.290 nan 0.000 0.494 120 I N 2.000 122.090 120.570 -0.801 0.000 2.406 120 I HA 0.523 4.652 4.170 -0.069 0.000 0.290 120 I C 0.527 176.203 176.117 -0.735 0.000 0.999 120 I CA -0.870 59.953 61.300 -0.796 0.000 1.124 120 I CB 2.432 39.920 38.000 -0.853 0.000 1.289 120 I HN 0.519 nan 8.210 nan 0.000 0.441 121 G N 7.219 115.732 108.800 -0.479 0.000 2.417 121 G HA2 0.762 4.680 3.960 -0.069 0.000 0.320 121 G HA3 0.762 4.680 3.960 -0.069 0.000 0.320 121 G C -0.838 174.074 174.900 0.021 0.000 1.204 121 G CA -0.382 44.634 45.100 -0.141 0.000 0.923 121 G HN 0.485 nan 8.290 nan 0.000 0.466 122 I N 2.128 122.693 120.570 -0.008 0.000 2.418 122 I HA 0.217 4.345 4.170 -0.069 0.000 0.287 122 I C -0.867 175.228 176.117 -0.037 0.000 1.008 122 I CA -1.152 60.140 61.300 -0.012 0.000 1.104 122 I CB 2.141 40.122 38.000 -0.031 0.000 1.264 122 I HN 0.266 nan 8.210 nan 0.000 0.438 123 N N 5.564 124.272 118.700 0.013 0.000 2.401 123 N HA 0.140 4.838 4.740 -0.069 0.000 0.255 123 N C 0.416 175.932 175.510 0.011 0.000 1.110 123 N CA -0.024 53.031 53.050 0.008 0.000 0.949 123 N CB 2.411 40.910 38.487 0.020 0.000 1.110 123 N HN 0.554 nan 8.380 nan 0.000 0.490 124 V N 2.616 122.544 119.914 0.024 0.000 3.001 124 V HA 0.238 4.316 4.120 -0.069 0.000 0.228 124 V C 0.292 176.489 176.094 0.170 0.000 1.204 124 V CA 0.613 62.963 62.300 0.083 0.000 1.247 124 V CB 0.326 32.190 31.823 0.067 0.000 1.093 124 V HN 0.439 nan 8.190 nan 0.000 0.504 125 N N 0.711 119.478 118.700 0.111 0.000 2.282 125 N HA 0.275 4.973 4.740 -0.069 0.000 0.240 125 N C -0.319 175.180 175.510 -0.018 0.000 1.182 125 N CA -0.138 52.953 53.050 0.068 0.000 0.874 125 N CB 0.596 39.107 38.487 0.041 0.000 1.126 125 N HN 0.540 nan 8.380 nan 0.000 0.516 126 Q N 0.889 120.707 119.800 0.031 0.000 2.244 126 Q HA 0.122 4.421 4.340 -0.069 0.000 0.278 126 Q C 1.288 177.280 176.000 -0.013 0.000 1.093 126 Q CA 0.245 56.056 55.803 0.014 0.000 0.916 126 Q CB 0.900 29.661 28.738 0.038 0.000 1.159 126 Q HN 0.037 nan 8.270 nan 0.000 0.384 127 R N 1.952 122.403 120.500 -0.082 0.000 2.055 127 R HA -0.009 4.289 4.340 -0.069 0.000 0.226 127 R C 0.134 176.441 176.300 0.011 0.000 1.135 127 R CA 0.698 56.734 56.100 -0.107 0.000 0.959 127 R CB -0.081 30.123 30.300 -0.161 0.000 0.854 127 R HN 0.478 nan 8.270 nan 0.000 0.431 128 E N 1.211 121.412 120.200 0.001 0.000 2.115 128 E HA 0.305 4.613 4.350 -0.069 0.000 0.282 128 E C -0.906 175.701 176.600 0.012 0.000 0.987 128 E CA -0.124 56.285 56.400 0.014 0.000 0.797 128 E CB 0.565 30.266 29.700 0.003 0.000 1.086 128 E HN 0.072 nan 8.360 nan 0.000 0.397 129 I N 6.610 127.192 120.570 0.019 0.000 2.378 129 I HA 0.353 4.482 4.170 -0.069 0.000 0.291 129 I C -1.962 174.151 176.117 -0.007 0.000 0.992 129 I CA -2.503 58.799 61.300 0.003 0.000 1.154 129 I CB 1.567 39.577 38.000 0.017 0.000 1.315 129 I HN 0.424 nan 8.210 nan 0.000 0.448 130 P HA 0.056 nan 4.420 nan 0.000 0.266 130 P C 0.084 177.373 177.300 -0.019 0.000 1.195 130 P CA -0.012 63.071 63.100 -0.027 0.000 0.768 130 P CB 0.735 32.407 31.700 -0.048 0.000 0.838 131 E N 1.607 121.801 120.200 -0.010 0.000 2.204 131 E HA -0.195 4.113 4.350 -0.069 0.000 0.194 131 E C 1.646 178.244 176.600 -0.004 0.000 0.989 131 E CA 1.021 57.420 56.400 -0.002 0.000 0.824 131 E CB -0.321 29.380 29.700 0.002 0.000 0.756 131 E HN 0.586 nan 8.360 nan 0.000 0.477 132 E N 0.852 121.044 120.200 -0.012 0.000 2.338 132 E HA -0.161 4.147 4.350 -0.069 0.000 0.197 132 E C 1.778 178.370 176.600 -0.014 0.000 1.007 132 E CA 1.121 57.514 56.400 -0.011 0.000 0.849 132 E CB -0.181 29.509 29.700 -0.016 0.000 0.774 132 E HN 0.585 nan 8.360 nan 0.000 0.506 133 I N -3.035 117.519 120.570 -0.027 0.000 4.327 133 I HA 0.322 4.450 4.170 -0.069 0.000 0.331 133 I C 1.882 177.989 176.117 -0.016 0.000 1.348 133 I CA -0.391 60.889 61.300 -0.034 0.000 1.152 133 I CB 0.405 38.350 38.000 -0.092 0.000 1.151 133 I HN -0.199 nan 8.210 nan 0.000 0.410 134 K N 2.905 123.302 120.400 -0.005 0.000 2.211 134 K HA -0.206 4.072 4.320 -0.069 0.000 0.204 134 K C 1.603 178.222 176.600 0.032 0.000 1.047 134 K CA 2.322 58.616 56.287 0.012 0.000 0.935 134 K CB -0.359 32.151 32.500 0.016 0.000 0.728 134 K HN 0.719 nan 8.250 nan 0.000 0.452 135 D N -0.945 119.476 120.400 0.035 0.000 2.347 135 D HA -0.090 4.508 4.640 -0.069 0.000 0.213 135 D C 0.541 176.888 176.300 0.078 0.000 0.985 135 D CA 0.562 54.594 54.000 0.053 0.000 0.879 135 D CB 0.063 40.891 40.800 0.047 0.000 0.919 135 D HN 0.272 nan 8.370 nan 0.000 0.526 136 R N -0.164 120.380 120.500 0.072 0.000 2.590 136 R HA 0.603 4.902 4.340 -0.069 0.000 0.410 136 R C -0.188 176.144 176.300 0.055 0.000 1.010 136 R CA -0.210 55.956 56.100 0.110 0.000 1.155 136 R CB 1.562 31.941 30.300 0.130 0.000 1.455 136 R HN 0.093 nan 8.270 nan 0.000 0.567 137 A N 0.318 123.153 122.820 0.024 0.000 2.547 137 A HA 0.692 4.970 4.320 -0.069 0.000 0.297 137 A C -0.947 176.648 177.584 0.018 0.000 1.056 137 A CA -0.529 51.494 52.037 -0.023 0.000 0.688 137 A CB 2.271 21.222 19.000 -0.082 0.000 1.282 137 A HN -0.026 nan 8.150 nan 0.000 0.400 138 T N -0.082 114.491 114.554 0.032 0.000 2.841 138 T HA 0.832 5.141 4.350 -0.069 0.000 0.296 138 T C -0.182 174.553 174.700 0.058 0.000 1.166 138 T CA 0.413 62.552 62.100 0.066 0.000 1.007 138 T CB 1.701 70.643 68.868 0.123 0.000 1.253 138 T HN 1.741 nan 8.240 nan 0.000 0.511 139 T N 0.235 114.834 114.554 0.075 0.000 2.940 139 T HA 0.554 4.862 4.350 -0.069 0.000 0.288 139 T C 1.492 176.248 174.700 0.094 0.000 1.045 139 T CA -0.916 61.238 62.100 0.089 0.000 1.018 139 T CB 0.855 69.802 68.868 0.130 0.000 1.151 139 T HN 0.457 nan 8.240 nan 0.000 0.529 140 L N -0.238 121.052 121.223 0.112 0.000 2.141 140 L HA 0.017 4.316 4.340 -0.069 0.000 0.209 140 L C 2.357 179.393 176.870 0.277 0.000 1.094 140 L CA 1.329 56.242 54.840 0.122 0.000 0.763 140 L CB -0.599 41.476 42.059 0.026 0.000 0.908 140 L HN 0.790 nan 8.230 nan 0.000 0.437 141 Y N 0.770 121.178 120.300 0.180 0.000 2.263 141 Y HA -0.247 4.261 4.550 -0.070 0.000 0.292 141 Y C 2.593 178.543 175.900 0.085 0.000 1.130 141 Y CA 1.752 59.943 58.100 0.151 0.000 1.179 141 Y CB 0.091 38.611 38.460 0.100 0.000 0.998 141 Y HN 0.186 nan 8.280 nan 0.000 0.532 142 E N 0.181 120.379 120.200 -0.004 0.000 2.152 142 E HA -0.144 4.165 4.350 -0.069 0.000 0.192 142 E C 1.948 178.473 176.600 -0.124 0.000 0.983 142 E CA 1.317 57.655 56.400 -0.104 0.000 0.818 142 E CB -0.150 29.568 29.700 0.031 0.000 0.758 142 E HN 0.636 nan 8.360 nan 0.000 0.467 143 I N 0.664 121.163 120.570 -0.118 0.000 2.162 143 I HA -0.201 3.928 4.170 -0.069 0.000 0.238 143 I C 2.706 178.737 176.117 -0.143 0.000 1.076 143 I CA 1.659 62.821 61.300 -0.230 0.000 1.353 143 I CB -0.440 37.247 38.000 -0.521 0.000 1.063 143 I HN 0.225 nan 8.210 nan 0.000 0.408 144 T N -2.019 112.516 114.554 -0.033 0.000 3.035 144 T HA 0.205 4.513 4.350 -0.069 0.000 0.259 144 T C 1.631 176.310 174.700 -0.034 0.000 1.078 144 T CA 0.602 62.740 62.100 0.064 0.000 1.132 144 T CB 0.248 69.342 68.868 0.378 0.000 0.900 144 T HN 0.560 nan 8.240 nan 0.000 0.480 145 G N 2.104 110.800 108.800 -0.174 0.000 2.136 145 G HA2 -0.218 3.700 3.960 -0.069 0.000 0.242 145 G HA3 -0.218 3.700 3.960 -0.069 0.000 0.242 145 G C -0.142 174.605 174.900 -0.256 0.000 0.989 145 G CA 0.345 45.248 45.100 -0.329 0.000 0.682 145 G HN 0.994 nan 8.290 nan 0.000 0.522 146 K N -0.647 119.672 120.400 -0.135 0.000 2.536 146 K HA 0.671 4.949 4.320 -0.069 0.000 0.269 146 K C -1.452 175.107 176.600 -0.068 0.000 0.965 146 K CA -1.262 54.963 56.287 -0.103 0.000 0.860 146 K CB 1.675 33.986 32.500 -0.315 0.000 1.423 146 K HN -0.100 nan 8.250 nan 0.000 0.438 147 D N 0.487 120.833 120.400 -0.089 0.000 2.358 147 D HA 0.315 4.913 4.640 -0.069 0.000 0.244 147 D C -0.950 175.108 176.300 -0.404 0.000 1.163 147 D CA 0.300 54.254 54.000 -0.076 0.000 0.945 147 D CB 0.467 41.240 40.800 -0.045 0.000 1.152 147 D HN 0.354 nan 8.370 nan 0.000 0.451 148 W N -0.067 121.270 121.300 0.061 0.000 3.022 148 W HA 0.168 4.787 4.660 -0.068 0.000 0.335 148 W C -0.134 176.402 176.519 0.030 0.000 1.133 148 W CA -0.869 56.500 57.345 0.041 0.000 1.219 148 W CB 0.976 30.460 29.460 0.040 0.000 1.409 148 W HN 0.104 nan 8.180 nan 0.000 0.507 149 D N 2.922 123.474 120.400 0.253 0.000 2.363 149 D HA 0.048 4.647 4.640 -0.069 0.000 0.263 149 D C 1.248 177.646 176.300 0.164 0.000 1.258 149 D CA 0.445 54.536 54.000 0.153 0.000 0.907 149 D CB 0.851 41.715 40.800 0.107 0.000 1.107 149 D HN 0.454 nan 8.370 nan 0.000 0.495 150 R N 3.280 123.874 120.500 0.157 0.000 2.091 150 R HA -0.179 4.119 4.340 -0.069 0.000 0.238 150 R C 2.087 178.507 176.300 0.199 0.000 1.136 150 R CA 1.212 57.415 56.100 0.172 0.000 0.959 150 R CB 0.037 30.467 30.300 0.217 0.000 0.856 150 R HN 0.428 nan 8.270 nan 0.000 0.437 151 K N 0.823 121.357 120.400 0.224 0.000 2.057 151 K HA -0.157 4.121 4.320 -0.069 0.000 0.207 151 K C 1.803 178.473 176.600 0.117 0.000 1.049 151 K CA 1.315 57.749 56.287 0.244 0.000 0.931 151 K CB 0.174 32.727 32.500 0.088 0.000 0.714 151 K HN 0.030 nan 8.250 nan 0.000 0.440 152 E N 0.468 120.719 120.200 0.085 0.000 2.077 152 E HA -0.141 4.167 4.350 -0.069 0.000 0.193 152 E C 2.124 178.743 176.600 0.032 0.000 0.989 152 E CA 1.053 57.489 56.400 0.060 0.000 0.800 152 E CB -0.216 29.532 29.700 0.080 0.000 0.746 152 E HN 0.162 nan 8.360 nan 0.000 0.452 153 V N 1.609 121.544 119.914 0.035 0.000 2.358 153 V HA -0.228 3.850 4.120 -0.069 0.000 0.246 153 V C 2.481 178.527 176.094 -0.080 0.000 1.047 153 V CA 1.355 63.639 62.300 -0.027 0.000 1.035 153 V CB -0.530 31.277 31.823 -0.028 0.000 0.658 153 V HN 0.155 nan 8.190 nan 0.000 0.452 154 L N -0.269 120.900 121.223 -0.090 0.000 2.017 154 L HA -0.142 4.156 4.340 -0.069 0.000 0.208 154 L C 2.199 178.931 176.870 -0.229 0.000 1.073 154 L CA 1.909 56.600 54.840 -0.248 0.000 0.745 154 L CB -0.497 41.406 42.059 -0.259 0.000 0.894 154 L HN 0.197 nan 8.230 nan 0.000 0.432 155 L N -0.785 120.376 121.223 -0.104 0.000 2.083 155 L HA -0.191 4.107 4.340 -0.069 0.000 0.209 155 L C 2.680 179.504 176.870 -0.077 0.000 1.083 155 L CA 1.082 55.877 54.840 -0.074 0.000 0.752 155 L CB -0.704 41.347 42.059 -0.013 0.000 0.899 155 L HN 0.229 nan 8.230 nan 0.000 0.433 156 K N -0.076 120.283 120.400 -0.068 0.000 2.026 156 K HA -0.114 4.164 4.320 -0.069 0.000 0.208 156 K C 2.097 178.645 176.600 -0.088 0.000 1.048 156 K CA 1.162 57.412 56.287 -0.060 0.000 0.929 156 K CB -0.398 32.071 32.500 -0.052 0.000 0.713 156 K HN 0.160 nan 8.250 nan 0.000 0.439 157 V N 1.592 121.432 119.914 -0.123 0.000 2.343 157 V HA -0.233 3.845 4.120 -0.069 0.000 0.247 157 V C 2.348 178.335 176.094 -0.179 0.000 1.051 157 V CA 1.349 63.572 62.300 -0.129 0.000 1.036 157 V CB -0.381 31.379 31.823 -0.104 0.000 0.654 157 V HN 0.127 nan 8.190 nan 0.000 0.451 158 L N -0.238 120.832 121.223 -0.256 0.000 2.141 158 L HA -0.121 4.177 4.340 -0.069 0.000 0.209 158 L C 2.328 179.095 176.870 -0.171 0.000 1.094 158 L CA 1.761 56.388 54.840 -0.355 0.000 0.763 158 L CB -0.863 40.987 42.059 -0.348 0.000 0.908 158 L HN 0.283 nan 8.230 nan 0.000 0.437 159 K N -1.080 119.271 120.400 -0.082 0.000 2.062 159 K HA -0.101 4.177 4.320 -0.069 0.000 0.205 159 K C 2.244 178.841 176.600 -0.005 0.000 1.051 159 K CA 0.655 56.936 56.287 -0.011 0.000 0.941 159 K CB 0.149 32.647 32.500 -0.004 0.000 0.719 159 K HN 0.058 nan 8.250 nan 0.000 0.440 160 R N 0.684 121.163 120.500 -0.035 0.000 2.092 160 R HA -0.033 4.265 4.340 -0.069 0.000 0.231 160 R C 2.201 178.485 176.300 -0.027 0.000 1.119 160 R CA 0.993 57.083 56.100 -0.017 0.000 0.970 160 R CB -0.582 29.700 30.300 -0.030 0.000 0.864 160 R HN 0.334 nan 8.270 nan 0.000 0.440 161 I N 0.986 121.501 120.570 -0.093 0.000 2.163 161 I HA -0.276 3.852 4.170 -0.069 0.000 0.240 161 I C 2.405 178.509 176.117 -0.021 0.000 1.081 161 I CA 1.697 62.919 61.300 -0.130 0.000 1.353 161 I CB -0.499 37.308 38.000 -0.320 0.000 1.054 161 I HN 0.168 nan 8.210 nan 0.000 0.407 162 S N 0.513 116.253 115.700 0.068 0.000 2.383 162 S HA -0.219 4.209 4.470 -0.069 0.000 0.229 162 S C 1.779 176.468 174.600 0.150 0.000 1.030 162 S CA 1.296 59.625 58.200 0.215 0.000 1.002 162 S CB -0.579 62.794 63.200 0.289 0.000 0.829 162 S HN 0.495 nan 8.310 nan 0.000 0.467 163 E N 1.630 121.899 120.200 0.114 0.000 2.072 163 E HA -0.060 4.249 4.350 -0.069 0.000 0.190 163 E C 2.091 178.804 176.600 0.188 0.000 0.982 163 E CA 1.103 57.580 56.400 0.128 0.000 0.803 163 E CB -0.337 29.423 29.700 0.100 0.000 0.755 163 E HN 0.699 nan 8.360 nan 0.000 0.453 164 N N 0.517 119.319 118.700 0.171 0.000 2.188 164 N HA -0.094 4.604 4.740 -0.069 0.000 0.184 164 N C 1.920 177.587 175.510 0.261 0.000 1.018 164 N CA 0.514 53.711 53.050 0.245 0.000 0.858 164 N CB 0.060 38.543 38.487 -0.007 0.000 0.989 164 N HN 0.060 nan 8.380 nan 0.000 0.426 165 L N 1.102 122.428 121.223 0.172 0.000 2.109 165 L HA -0.112 4.186 4.340 -0.069 0.000 0.207 165 L C 2.481 179.644 176.870 0.487 0.000 1.086 165 L CA 0.965 55.977 54.840 0.288 0.000 0.760 165 L CB -0.310 41.816 42.059 0.112 0.000 0.910 165 L HN 0.157 nan 8.230 nan 0.000 0.437 166 K N 0.936 121.535 120.400 0.332 0.000 2.097 166 K HA -0.234 4.044 4.320 -0.069 0.000 0.206 166 K C 2.160 178.916 176.600 0.260 0.000 1.049 166 K CA 1.458 57.902 56.287 0.262 0.000 0.933 166 K CB 0.067 32.670 32.500 0.172 0.000 0.717 166 K HN 0.072 nan 8.250 nan 0.000 0.442 167 K N -0.580 120.009 120.400 0.315 0.000 2.366 167 K HA -0.078 4.201 4.320 -0.069 0.000 0.198 167 K C 1.553 178.394 176.600 0.401 0.000 1.044 167 K CA 0.448 56.908 56.287 0.289 0.000 0.973 167 K CB 0.025 32.684 32.500 0.264 0.000 0.767 167 K HN 0.121 nan 8.250 nan 0.000 0.475 168 F N 1.200 121.389 119.950 0.398 0.000 2.569 168 F HA 0.087 4.572 4.527 -0.070 0.000 0.295 168 F C 1.477 177.446 175.800 0.282 0.000 1.115 168 F CA 0.762 59.023 58.000 0.435 0.000 1.450 168 F CB 0.336 39.596 39.000 0.434 0.000 1.107 168 F HN -0.125 nan 8.300 nan 0.000 0.563 169 K N 0.463 121.015 120.400 0.253 0.000 1.991 169 K HA -0.142 4.137 4.320 -0.069 0.000 0.208 169 K C 1.845 178.411 176.600 -0.056 0.000 1.038 169 K CA 1.723 58.016 56.287 0.010 0.000 0.943 169 K CB -0.330 32.173 32.500 0.005 0.000 0.736 169 K HN 0.222 nan 8.250 nan 0.000 0.440 170 E N 1.266 121.465 120.200 -0.002 0.000 2.338 170 E HA -0.059 4.250 4.350 -0.069 0.000 0.197 170 E C 0.580 177.161 176.600 -0.031 0.000 1.007 170 E CA 1.088 57.475 56.400 -0.021 0.000 0.849 170 E CB 0.049 29.750 29.700 0.001 0.000 0.774 170 E HN 0.140 nan 8.360 nan 0.000 0.506 171 K N -0.117 120.267 120.400 -0.027 0.000 2.066 171 K HA 0.511 4.789 4.320 -0.069 0.000 0.261 171 K C 0.055 176.594 176.600 -0.102 0.000 0.992 171 K CA -0.163 56.098 56.287 -0.043 0.000 1.309 171 K CB 0.853 33.342 32.500 -0.019 0.000 2.459 171 K HN 0.127 nan 8.250 nan 0.000 0.942 172 S N -0.986 114.673 115.700 -0.069 0.000 2.794 172 S HA 0.295 4.723 4.470 -0.069 0.000 0.299 172 S C 0.193 174.868 174.600 0.124 0.000 1.179 172 S CA -0.772 57.377 58.200 -0.084 0.000 0.838 172 S CB 0.414 63.610 63.200 -0.007 0.000 1.206 172 S HN 0.521 nan 8.310 nan 0.000 0.523 173 F N 1.293 121.316 119.950 0.121 0.000 2.661 173 F HA 0.251 4.738 4.527 -0.066 0.000 0.298 173 F C 2.099 178.084 175.800 0.310 0.000 1.137 173 F CA 0.860 59.136 58.000 0.460 0.000 1.454 173 F CB -0.060 39.211 39.000 0.452 0.000 1.103 173 F HN 0.654 nan 8.300 nan 0.000 0.577 174 K N 0.758 121.255 120.400 0.162 0.000 2.211 174 K HA -0.175 4.104 4.320 -0.069 0.000 0.204 174 K C 1.740 178.268 176.600 -0.121 0.000 1.047 174 K CA 1.430 57.735 56.287 0.031 0.000 0.935 174 K CB -0.201 32.319 32.500 0.033 0.000 0.728 174 K HN 0.184 nan 8.250 nan 0.000 0.452 175 E N -0.905 119.164 120.200 -0.220 0.000 2.347 175 E HA -0.115 4.193 4.350 -0.069 0.000 0.196 175 E C 1.041 177.206 176.600 -0.726 0.000 1.008 175 E CA 0.918 57.018 56.400 -0.499 0.000 0.852 175 E CB 0.053 29.340 29.700 -0.689 0.000 0.783 175 E HN 0.427 nan 8.360 nan 0.000 0.505 176 F N -0.142 119.648 119.950 -0.267 0.000 2.711 176 F HA 0.195 4.681 4.527 -0.069 0.000 0.296 176 F C 2.164 177.717 175.800 -0.411 0.000 1.096 176 F CA -0.376 57.420 58.000 -0.340 0.000 1.280 176 F CB 0.079 38.835 39.000 -0.407 0.000 1.060 176 F HN -0.181 nan 8.300 nan 0.000 0.608 177 K N 1.331 121.486 120.400 -0.408 0.000 2.052 177 K HA -0.213 4.066 4.320 -0.069 0.000 0.215 177 K C 2.247 178.845 176.600 -0.003 0.000 1.053 177 K CA 2.091 58.281 56.287 -0.162 0.000 0.934 177 K CB -0.822 31.705 32.500 0.045 0.000 0.717 177 K HN 0.354 nan 8.250 nan 0.000 0.450 178 G N 0.895 109.683 108.800 -0.021 0.000 2.421 178 G HA2 -0.251 3.667 3.960 -0.069 0.000 0.216 178 G HA3 -0.251 3.667 3.960 -0.069 0.000 0.216 178 G C 1.338 176.248 174.900 0.018 0.000 1.171 178 G CA 1.031 46.134 45.100 0.004 0.000 0.775 178 G HN 0.345 nan 8.290 nan 0.000 0.543 179 K N -0.115 120.293 120.400 0.013 0.000 2.057 179 K HA 0.028 4.306 4.320 -0.069 0.000 0.207 179 K C 2.463 179.101 176.600 0.064 0.000 1.049 179 K CA 1.028 57.339 56.287 0.040 0.000 0.931 179 K CB -0.237 32.298 32.500 0.058 0.000 0.714 179 K HN 0.344 nan 8.250 nan 0.000 0.440 180 I N 0.920 121.537 120.570 0.078 0.000 2.252 180 I HA -0.243 3.885 4.170 -0.069 0.000 0.245 180 I C 2.580 178.763 176.117 0.110 0.000 1.102 180 I CA 1.153 62.520 61.300 0.110 0.000 1.385 180 I CB -0.250 37.847 38.000 0.162 0.000 1.064 180 I HN 0.254 nan 8.210 nan 0.000 0.414 181 E N 1.157 121.417 120.200 0.101 0.000 2.085 181 E HA -0.261 4.048 4.350 -0.069 0.000 0.194 181 E C 2.198 178.831 176.600 0.054 0.000 0.994 181 E CA 1.911 58.360 56.400 0.082 0.000 0.801 181 E CB 0.038 29.780 29.700 0.069 0.000 0.743 181 E HN 0.539 nan 8.360 nan 0.000 0.453 182 S N -0.241 115.487 115.700 0.046 0.000 2.481 182 S HA -0.040 4.389 4.470 -0.069 0.000 0.231 182 S C 1.463 176.083 174.600 0.034 0.000 0.996 182 S CA 0.611 58.830 58.200 0.033 0.000 0.942 182 S CB 0.016 63.233 63.200 0.028 0.000 0.768 182 S HN 0.178 nan 8.310 nan 0.000 0.520 183 K N 0.240 120.669 120.400 0.048 0.000 2.358 183 K HA 0.341 4.619 4.320 -0.069 0.000 0.197 183 K C 0.003 176.627 176.600 0.039 0.000 1.025 183 K CA -0.193 56.123 56.287 0.049 0.000 1.104 183 K CB 0.101 32.645 32.500 0.072 0.000 0.855 183 K HN 0.401 nan 8.250 nan 0.000 0.531 184 M N 2.099 121.724 119.600 0.041 0.000 2.269 184 M HA -0.015 4.423 4.480 -0.069 0.000 0.350 184 M C -0.018 176.259 176.300 -0.038 0.000 1.429 184 M CA -0.181 55.138 55.300 0.033 0.000 1.063 184 M CB 0.240 32.873 32.600 0.054 0.000 1.841 184 M HN 0.019 nan 8.290 nan 0.000 0.455 185 L N 5.925 127.075 121.223 -0.121 0.000 2.456 185 L HA 0.022 4.321 4.340 -0.069 0.000 0.272 185 L C -0.435 176.275 176.870 -0.266 0.000 1.189 185 L CA 0.660 55.287 54.840 -0.356 0.000 0.846 185 L CB -0.143 41.513 42.059 -0.671 0.000 1.111 185 L HN 0.661 nan 8.230 nan 0.000 0.475 186 Y N 1.675 121.946 120.300 -0.047 0.000 4.177 186 Y HA -0.234 4.273 4.550 -0.071 0.000 0.227 186 Y C 0.036 175.912 175.900 -0.039 0.000 1.154 186 Y CA 0.201 58.274 58.100 -0.045 0.000 1.887 186 Y CB -2.475 35.953 38.460 -0.052 0.000 1.594 186 Y HN 0.450 nan 8.280 nan 0.000 0.668 187 L N 1.053 122.316 121.223 0.067 0.000 2.462 187 L HA 0.518 4.816 4.340 -0.069 0.000 0.272 187 L C 1.346 178.233 176.870 0.028 0.000 1.166 187 L CA 1.367 56.226 54.840 0.032 0.000 0.880 187 L CB 0.741 42.806 42.059 0.010 0.000 1.142 187 L HN 0.629 nan 8.230 nan 0.000 0.473 188 G N 2.485 111.291 108.800 0.011 0.000 2.162 188 G HA2 -0.205 3.713 3.960 -0.069 0.000 0.260 188 G HA3 -0.205 3.713 3.960 -0.069 0.000 0.260 188 G C 0.223 175.126 174.900 0.005 0.000 0.976 188 G CA 0.310 45.411 45.100 0.002 0.000 0.655 188 G HN 0.604 nan 8.290 nan 0.000 0.533 189 E N -0.006 120.205 120.200 0.019 0.000 2.235 189 E HA 0.495 4.803 4.350 -0.069 0.000 0.265 189 E C -0.018 176.566 176.600 -0.027 0.000 0.940 189 E CA -0.990 55.413 56.400 0.005 0.000 0.819 189 E CB 1.403 31.125 29.700 0.038 0.000 1.206 189 E HN 0.256 nan 8.360 nan 0.000 0.409 190 E N 1.143 121.313 120.200 -0.050 0.000 2.366 190 E HA 0.195 4.503 4.350 -0.069 0.000 0.266 190 E C -0.664 175.877 176.600 -0.099 0.000 1.015 190 E CA -0.109 56.252 56.400 -0.065 0.000 0.906 190 E CB 0.403 30.067 29.700 -0.061 0.000 0.979 190 E HN 0.339 nan 8.360 nan 0.000 0.443 191 V N 1.029 120.893 119.914 -0.084 0.000 3.160 191 V HA 0.737 4.816 4.120 -0.069 0.000 0.310 191 V C -1.129 174.927 176.094 -0.062 0.000 1.181 191 V CA -1.143 61.101 62.300 -0.094 0.000 1.047 191 V CB 1.951 33.738 31.823 -0.060 0.000 1.068 191 V HN 0.713 nan 8.190 nan 0.000 0.441 192 K N 1.455 121.831 120.400 -0.040 0.000 2.427 192 K HA 0.819 5.098 4.320 -0.069 0.000 0.252 192 K C -2.091 174.538 176.600 0.048 0.000 0.931 192 K CA -0.774 55.510 56.287 -0.005 0.000 0.793 192 K CB 2.201 34.700 32.500 -0.001 0.000 1.211 192 K HN 0.508 nan 8.250 nan 0.000 0.426 193 L N 3.491 124.755 121.223 0.070 0.000 2.305 193 L HA 0.479 4.777 4.340 -0.069 0.000 0.284 193 L C -1.131 175.936 176.870 0.328 0.000 1.013 193 L CA -0.457 54.495 54.840 0.187 0.000 0.819 193 L CB 1.356 43.440 42.059 0.042 0.000 1.227 193 L HN 0.626 nan 8.230 nan 0.000 0.417 194 L N 2.305 123.735 121.223 0.344 0.000 2.333 194 L HA 0.985 5.283 4.340 -0.069 0.000 0.263 194 L C 0.135 177.068 176.870 0.105 0.000 1.014 194 L CA -0.542 54.441 54.840 0.238 0.000 0.820 194 L CB 2.181 44.310 42.059 0.118 0.000 1.352 194 L HN 0.612 nan 8.230 nan 0.000 0.421 195 G N 0.642 109.395 108.800 -0.078 0.000 3.353 195 G HA2 0.046 3.964 3.960 -0.069 0.000 0.682 195 G HA3 0.046 3.964 3.960 -0.069 0.000 0.682 195 G C -0.311 174.237 174.900 -0.587 0.000 1.192 195 G CA -0.567 44.367 45.100 -0.277 0.000 1.111 195 G HN 0.740 nan 8.290 nan 0.000 0.493 196 E N -0.728 119.276 120.200 -0.327 0.000 2.271 196 E HA 0.021 4.329 4.350 -0.069 0.000 0.223 196 E C 1.018 177.495 176.600 -0.205 0.000 1.223 196 E CA 1.861 58.092 56.400 -0.282 0.000 0.704 196 E CB -1.131 28.366 29.700 -0.337 0.000 1.194 196 E HN 2.558 nan 8.360 nan 0.000 0.375 197 G N 0.391 109.173 108.800 -0.029 0.000 2.371 197 G HA2 0.058 3.976 3.960 -0.069 0.000 0.663 197 G HA3 0.058 3.976 3.960 -0.069 0.000 0.663 197 G C -1.363 173.708 174.900 0.284 0.000 1.311 197 G CA -0.501 44.705 45.100 0.176 0.000 0.985 197 G HN 0.305 nan 8.290 nan 0.000 0.566 198 K N -0.775 119.785 120.400 0.266 0.000 2.695 198 K HA 0.664 4.942 4.320 -0.069 0.000 0.255 198 K C -1.492 175.171 176.600 0.106 0.000 1.016 198 K CA -0.895 55.513 56.287 0.202 0.000 0.928 198 K CB 1.681 34.249 32.500 0.113 0.000 1.235 198 K HN 0.467 nan 8.250 nan 0.000 0.467 199 I N 2.237 122.837 120.570 0.049 0.000 2.433 199 I HA 0.369 4.498 4.170 -0.069 0.000 0.292 199 I C -0.267 175.822 176.117 -0.047 0.000 1.001 199 I CA -0.191 61.081 61.300 -0.047 0.000 1.119 199 I CB 2.270 40.170 38.000 -0.167 0.000 1.289 199 I HN 0.776 nan 8.210 nan 0.000 0.438 200 T N 1.680 116.209 114.554 -0.042 0.000 2.876 200 T HA 0.982 5.291 4.350 -0.069 0.000 0.289 200 T C -0.198 174.470 174.700 -0.054 0.000 1.014 200 T CA -0.506 61.569 62.100 -0.042 0.000 0.986 200 T CB 1.970 70.823 68.868 -0.023 0.000 1.021 200 T HN 1.039 nan 8.240 nan 0.000 0.458 201 G N 1.232 109.996 108.800 -0.060 0.000 2.360 201 G HA2 0.389 4.308 3.960 -0.069 0.000 0.276 201 G HA3 0.389 4.308 3.960 -0.069 0.000 0.276 201 G C -1.902 172.960 174.900 -0.063 0.000 1.256 201 G CA -0.991 44.073 45.100 -0.060 0.000 0.890 201 G HN 0.812 nan 8.290 nan 0.000 0.486 202 K N 0.194 120.558 120.400 -0.061 0.000 2.185 202 K HA 0.550 4.829 4.320 -0.069 0.000 0.269 202 K C -0.627 175.932 176.600 -0.069 0.000 0.987 202 K CA -0.808 55.446 56.287 -0.056 0.000 0.865 202 K CB 1.469 33.944 32.500 -0.043 0.000 1.090 202 K HN 0.383 nan 8.250 nan 0.000 0.450 203 L N 7.122 128.308 121.223 -0.063 0.000 2.536 203 L HA 0.025 4.323 4.340 -0.069 0.000 0.282 203 L C 0.615 177.447 176.870 -0.063 0.000 1.147 203 L CA 0.426 55.218 54.840 -0.080 0.000 0.936 203 L CB 0.402 42.431 42.059 -0.051 0.000 1.279 203 L HN 0.584 nan 8.230 nan 0.000 0.461 204 V N 2.507 122.375 119.914 -0.076 0.000 3.235 204 V HA 0.691 4.769 4.120 -0.069 0.000 0.259 204 V C 0.987 177.052 176.094 -0.048 0.000 1.133 204 V CA 0.842 63.110 62.300 -0.053 0.000 1.128 204 V CB -0.825 30.967 31.823 -0.051 0.000 0.757 204 V HN 0.892 nan 8.190 nan 0.000 0.469 205 G N -0.265 108.494 108.800 -0.070 0.000 2.367 205 G HA2 0.426 4.345 3.960 -0.069 0.000 0.272 205 G HA3 0.426 4.345 3.960 -0.069 0.000 0.272 205 G C -2.190 172.664 174.900 -0.076 0.000 1.271 205 G CA -0.137 44.934 45.100 -0.049 0.000 0.893 205 G HN 0.427 nan 8.290 nan 0.000 0.485 206 L N 0.933 122.144 121.223 -0.019 0.000 2.408 206 L HA 0.792 5.090 4.340 -0.069 0.000 0.268 206 L C 0.689 177.593 176.870 0.057 0.000 0.986 206 L CA -0.046 54.800 54.840 0.010 0.000 0.820 206 L CB 2.047 44.172 42.059 0.109 0.000 1.303 206 L HN 1.206 nan 8.230 nan 0.000 0.411 207 S N 1.891 117.624 115.700 0.056 0.000 2.681 207 S HA 0.364 4.792 4.470 -0.069 0.000 0.270 207 S C 0.682 175.375 174.600 0.156 0.000 1.209 207 S CA -0.238 58.008 58.200 0.075 0.000 0.988 207 S CB 0.993 64.215 63.200 0.037 0.000 1.006 207 S HN 0.673 nan 8.310 nan 0.000 0.558 208 E N 0.474 120.760 120.200 0.144 0.000 2.204 208 E HA -0.015 4.294 4.350 -0.069 0.000 0.194 208 E C 1.456 178.180 176.600 0.207 0.000 0.989 208 E CA 1.095 57.622 56.400 0.212 0.000 0.824 208 E CB -0.190 29.599 29.700 0.148 0.000 0.756 208 E HN 0.649 nan 8.360 nan 0.000 0.477 209 K N -0.781 119.673 120.400 0.090 0.000 2.487 209 K HA 0.124 4.402 4.320 -0.069 0.000 0.192 209 K C 0.792 177.306 176.600 -0.142 0.000 1.027 209 K CA 0.534 56.819 56.287 -0.004 0.000 1.054 209 K CB 0.398 32.910 32.500 0.019 0.000 0.824 209 K HN 0.238 nan 8.250 nan 0.000 0.510 210 G N 1.140 109.898 108.800 -0.069 0.000 2.132 210 G HA2 -0.213 3.706 3.960 -0.069 0.000 0.234 210 G HA3 -0.213 3.706 3.960 -0.069 0.000 0.234 210 G C 0.245 175.288 174.900 0.238 0.000 0.989 210 G CA -0.235 44.831 45.100 -0.058 0.000 0.676 210 G HN 0.465 nan 8.290 nan 0.000 0.522 211 G N -0.305 108.595 108.800 0.166 0.000 2.448 211 G HA2 0.763 4.681 3.960 -0.069 0.000 0.285 211 G HA3 0.763 4.681 3.960 -0.069 0.000 0.285 211 G C 0.370 175.194 174.900 -0.127 0.000 1.176 211 G CA 0.485 45.683 45.100 0.163 0.000 0.852 211 G HN 1.522 nan 8.290 nan 0.000 0.530 212 A N 1.310 123.769 122.820 -0.601 0.000 2.409 212 A HA 0.564 4.842 4.320 -0.069 0.000 0.262 212 A C 0.125 177.425 177.584 -0.474 0.000 1.113 212 A CA -0.346 51.140 52.037 -0.920 0.000 0.790 212 A CB 0.248 18.184 19.000 -1.775 0.000 1.046 212 A HN 0.624 nan 8.150 nan 0.000 0.496 213 L N 4.225 125.253 121.223 -0.326 0.000 2.264 213 L HA 0.326 4.624 4.340 -0.069 0.000 0.287 213 L C -0.731 176.021 176.870 -0.197 0.000 1.039 213 L CA -0.392 54.325 54.840 -0.205 0.000 0.829 213 L CB 0.671 42.654 42.059 -0.126 0.000 1.211 213 L HN 0.495 nan 8.230 nan 0.000 0.427 214 I N 4.926 125.382 120.570 -0.191 0.000 2.355 214 I HA 0.193 4.321 4.170 -0.069 0.000 0.288 214 I C -0.117 175.934 176.117 -0.111 0.000 0.999 214 I CA -0.756 60.448 61.300 -0.160 0.000 1.163 214 I CB 1.737 39.625 38.000 -0.187 0.000 1.316 214 I HN 0.378 nan 8.210 nan 0.000 0.454 215 L N 8.649 129.820 121.223 -0.087 0.000 2.342 215 L HA 0.304 4.603 4.340 -0.069 0.000 0.285 215 L C 0.787 177.622 176.870 -0.058 0.000 1.095 215 L CA 0.390 55.191 54.840 -0.064 0.000 0.843 215 L CB 0.207 42.235 42.059 -0.052 0.000 1.201 215 L HN 0.814 nan 8.230 nan 0.000 0.445 216 T N 0.365 114.886 114.554 -0.055 0.000 2.880 216 T HA 0.372 4.680 4.350 -0.069 0.000 0.279 216 T C 0.883 175.562 174.700 -0.034 0.000 0.990 216 T CA -0.431 61.642 62.100 -0.046 0.000 0.938 216 T CB 0.789 69.629 68.868 -0.047 0.000 1.206 216 T HN 0.513 nan 8.240 nan 0.000 0.573 217 E N 0.430 120.613 120.200 -0.028 0.000 2.338 217 E HA -0.042 4.267 4.350 -0.069 0.000 0.197 217 E C 1.312 177.899 176.600 -0.020 0.000 1.007 217 E CA 1.033 57.420 56.400 -0.022 0.000 0.849 217 E CB -0.105 29.584 29.700 -0.018 0.000 0.774 217 E HN 0.881 nan 8.360 nan 0.000 0.506 218 E N -0.639 119.548 120.200 -0.022 0.000 2.609 218 E HA 0.397 4.706 4.350 -0.069 0.000 0.208 218 E C 0.463 177.049 176.600 -0.023 0.000 1.013 218 E CA -0.082 56.306 56.400 -0.020 0.000 1.093 218 E CB 0.284 29.974 29.700 -0.017 0.000 1.129 218 E HN 0.068 nan 8.360 nan 0.000 0.450 219 G N 1.172 109.956 108.800 -0.027 0.000 2.525 219 G HA2 -0.148 3.770 3.960 -0.069 0.000 0.685 219 G HA3 -0.148 3.770 3.960 -0.069 0.000 0.685 219 G C -0.685 174.190 174.900 -0.040 0.000 1.290 219 G CA -0.787 44.295 45.100 -0.030 0.000 0.915 219 G HN 0.207 nan 8.290 nan 0.000 0.548 220 I N 1.042 121.587 120.570 -0.042 0.000 2.416 220 I HA 0.267 4.395 4.170 -0.069 0.000 0.288 220 I C 0.756 176.837 176.117 -0.061 0.000 1.051 220 I CA 0.080 61.347 61.300 -0.055 0.000 1.375 220 I CB 0.900 38.869 38.000 -0.051 0.000 1.407 220 I HN 0.307 nan 8.210 nan 0.000 0.516 221 K N 5.837 126.187 120.400 -0.083 0.000 2.164 221 K HA 0.349 4.627 4.320 -0.069 0.000 0.258 221 K C -0.511 176.021 176.600 -0.115 0.000 0.951 221 K CA -0.712 55.522 56.287 -0.089 0.000 0.844 221 K CB 1.949 34.389 32.500 -0.100 0.000 1.099 221 K HN 0.486 nan 8.250 nan 0.000 0.435 222 E N 4.242 124.388 120.200 -0.091 0.000 2.081 222 E HA 0.134 4.443 4.350 -0.069 0.000 0.276 222 E C -0.635 175.910 176.600 -0.092 0.000 0.950 222 E CA -0.660 55.684 56.400 -0.093 0.000 0.776 222 E CB 0.566 30.238 29.700 -0.046 0.000 1.094 222 E HN 0.346 nan 8.360 nan 0.000 0.402 223 I N 6.767 127.244 120.570 -0.155 0.000 2.337 223 I HA 0.072 4.200 4.170 -0.069 0.000 0.291 223 I C 0.717 176.896 176.117 0.102 0.000 1.046 223 I CA -0.017 61.213 61.300 -0.115 0.000 1.324 223 I CB 0.765 38.581 38.000 -0.308 0.000 1.409 223 I HN 0.755 nan 8.210 nan 0.000 0.494 224 L N 4.069 125.381 121.223 0.147 0.000 2.766 224 L HA 0.199 4.498 4.340 -0.069 0.000 0.242 224 L C 0.695 177.696 176.870 0.217 0.000 1.136 224 L CA 0.208 55.159 54.840 0.184 0.000 0.933 224 L CB 0.147 42.269 42.059 0.104 0.000 1.241 224 L HN 0.442 nan 8.230 nan 0.000 0.522 225 S N 0.038 115.928 115.700 0.317 0.000 2.508 225 S HA 0.393 4.822 4.470 -0.069 0.000 0.284 225 S C 1.044 175.809 174.600 0.274 0.000 1.192 225 S CA -0.357 58.029 58.200 0.310 0.000 1.070 225 S CB 1.724 65.189 63.200 0.440 0.000 1.004 225 S HN 0.293 nan 8.310 nan 0.000 0.493 226 G N 1.115 109.952 108.800 0.062 0.000 3.141 226 G HA2 0.115 4.033 3.960 -0.069 0.000 0.218 226 G HA3 0.115 4.033 3.960 -0.069 0.000 0.218 226 G C 0.565 175.413 174.900 -0.087 0.000 1.170 226 G CA -0.169 44.869 45.100 -0.104 0.000 0.769 226 G HN 0.577 nan 8.290 nan 0.000 0.546 227 E N -0.228 119.952 120.200 -0.034 0.000 2.447 227 E HA 0.207 4.515 4.350 -0.069 0.000 0.195 227 E C -0.047 176.474 176.600 -0.132 0.000 1.028 227 E CA -0.405 55.921 56.400 -0.123 0.000 0.876 227 E CB 0.051 29.634 29.700 -0.196 0.000 0.885 227 E HN 0.413 nan 8.360 nan 0.000 0.500 228 F N 0.801 120.770 119.950 0.031 0.000 2.484 228 F HA 0.138 4.683 4.527 0.029 0.000 0.360 228 F C 0.956 176.813 175.800 0.095 0.000 1.101 228 F CA -0.128 57.934 58.000 0.104 0.000 1.251 228 F CB 0.959 40.100 39.000 0.235 0.000 1.132 228 F HN -0.263 nan 8.300 nan 0.000 0.570 229 S N 5.108 120.968 115.700 0.266 0.000 2.462 229 S HA 0.478 4.906 4.470 -0.069 0.000 0.294 229 S C -0.809 173.940 174.600 0.249 0.000 1.144 229 S CA -0.805 57.516 58.200 0.202 0.000 1.088 229 S CB 0.535 63.810 63.200 0.125 0.000 1.009 229 S HN 0.622 nan 8.310 nan 0.000 0.484 230 L N 6.295 127.670 121.223 0.253 0.000 2.264 230 L HA 0.624 4.922 4.340 -0.069 0.000 0.289 230 L C -0.192 176.776 176.870 0.163 0.000 1.044 230 L CA -0.452 54.529 54.840 0.235 0.000 0.807 230 L CB 0.369 42.617 42.059 0.315 0.000 1.192 230 L HN 0.646 nan 8.230 nan 0.000 0.425 231 R N 4.142 124.694 120.500 0.087 0.000 2.854 231 R HA 0.438 4.736 4.340 -0.069 0.000 0.271 231 R C -0.875 175.327 176.300 -0.164 0.000 0.996 231 R CA -0.975 55.128 56.100 0.005 0.000 0.961 231 R CB 1.927 32.237 30.300 0.016 0.000 1.182 231 R HN 0.645 nan 8.270 nan 0.000 0.479 232 R N 0.624 120.908 120.500 -0.361 0.000 2.389 232 R HA 0.212 4.510 4.340 -0.069 0.000 0.295 232 R C -0.304 175.827 176.300 -0.281 0.000 1.075 232 R CA 0.334 56.077 56.100 -0.594 0.000 1.005 232 R CB 0.751 30.548 30.300 -0.839 0.000 0.987 232 R HN 0.594 nan 8.270 nan 0.000 0.452 233 S N 0.000 115.562 115.700 -0.231 0.000 2.498 233 S HA 0.000 4.428 4.470 -0.069 0.000 0.327 233 S CA 0.000 58.122 58.200 -0.130 0.000 1.107 233 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517