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 3f7u_1_D DATA FIRST_RESID 5 DATA SEQUENCE WCYEVQLVPV KWXXXGGNcQ KDRQSPINIV TTKAKVDKKL GRFFFGYDKK DATA SEQUENCE QTWTVQNNGH SVMMLLENXX XKASISGGGL PAPYQAKQLH LHWSDLPYKG DATA SEQUENCE SEHSLDGEHF AMEMHIVHEK EKXXXXXXXX XXPEDEIAVL AFLVEATQVN DATA SEQUENCE EGFQPLVEAL SNIPKPEMST TMAESSLLDL LPEKRHYFRY LGSLTTPTcD DATA SEQUENCE EKVVWTVFRE PIQLHREQIL AFQKLYYDKX XEQTVSMKDN VRPLQQLGQR DATA SEQUENCE TVIKS 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.512 176.519 -0.012 0.000 1.175 5 W CA 0.000 57.284 57.345 -0.102 0.000 1.226 5 W CB 0.000 29.164 29.460 -0.493 0.000 1.126 6 C N 0.200 119.746 119.300 0.410 0.000 3.320 6 C HA 0.797 5.257 4.460 -0.000 0.000 0.335 6 C C -1.139 174.046 174.990 0.325 0.000 1.430 6 C CA -0.866 58.234 59.018 0.137 0.000 1.271 6 C CB 1.406 29.148 27.740 0.002 0.000 1.609 6 C HN 0.718 nan 8.230 nan 0.000 0.457 7 Y N 1.145 121.618 120.300 0.289 0.000 2.374 7 Y HA 0.431 4.981 4.550 0.000 0.000 0.322 7 Y C 1.736 177.667 175.900 0.051 0.000 1.275 7 Y CA 0.039 58.275 58.100 0.227 0.000 1.307 7 Y CB 0.825 39.406 38.460 0.202 0.000 1.282 7 Y HN 0.770 nan 8.280 nan 0.000 0.509 8 E N 0.233 120.552 120.200 0.197 0.000 2.130 8 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 8 E C 1.947 178.583 176.600 0.061 0.000 0.998 8 E CA 1.521 57.969 56.400 0.079 0.000 0.806 8 E CB -0.359 29.366 29.700 0.042 0.000 0.738 8 E HN 0.493 nan 8.360 nan 0.000 0.459 9 V N 0.505 120.468 119.914 0.081 0.000 2.594 9 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 9 V C 1.619 177.710 176.094 -0.004 0.000 1.069 9 V CA 1.772 64.103 62.300 0.052 0.000 1.082 9 V CB -0.118 31.763 31.823 0.097 0.000 0.680 9 V HN 0.264 nan 8.190 nan 0.000 0.469 10 Q N -0.358 119.387 119.800 -0.092 0.000 1.775 10 Q HA 0.068 4.408 4.340 -0.000 0.000 0.303 10 Q C 0.721 176.686 176.000 -0.058 0.000 0.954 10 Q CA 0.522 56.221 55.803 -0.172 0.000 0.883 10 Q CB -0.371 28.173 28.738 -0.324 0.000 0.916 10 Q HN 0.447 nan 8.270 nan 0.000 0.427 11 L N 2.861 124.173 121.223 0.149 0.000 2.927 11 L HA -0.098 4.242 4.340 -0.000 0.000 0.292 11 L C -0.302 176.770 176.870 0.337 0.000 1.088 11 L CA 0.169 55.144 54.840 0.225 0.000 0.969 11 L CB -0.392 41.825 42.059 0.264 0.000 1.399 11 L HN 0.127 nan 8.230 nan 0.000 0.458 12 V N 4.324 124.344 119.914 0.177 0.000 3.185 12 V HA 0.283 4.403 4.120 -0.000 0.000 0.305 12 V C -1.486 174.458 176.094 -0.250 0.000 1.090 12 V CA -0.957 61.381 62.300 0.063 0.000 1.107 12 V CB 0.125 31.941 31.823 -0.012 0.000 1.061 12 V HN 0.695 nan 8.190 nan 0.000 0.480 13 P HA -0.128 nan 4.420 nan 0.000 0.215 13 P C 1.685 178.420 177.300 -0.942 0.000 1.153 13 P CA 2.030 64.076 63.100 -1.757 0.000 0.853 13 P CB -0.198 30.800 31.700 -1.171 0.000 0.788 14 V N -2.657 116.990 119.914 -0.444 0.000 3.078 14 V HA -0.082 4.038 4.120 -0.000 0.000 0.265 14 V C 1.496 177.511 176.094 -0.131 0.000 1.122 14 V CA 1.601 63.758 62.300 -0.238 0.000 1.141 14 V CB -1.242 30.498 31.823 -0.140 0.000 0.735 14 V HN 0.078 nan 8.190 nan 0.000 0.498 15 K N -1.502 118.839 120.400 -0.099 0.000 2.358 15 K HA 0.177 4.497 4.320 -0.000 0.000 0.200 15 K C 0.462 177.156 176.600 0.156 0.000 1.030 15 K CA -0.533 55.770 56.287 0.028 0.000 1.097 15 K CB 0.147 32.679 32.500 0.054 0.000 0.862 15 K HN 0.450 nan 8.250 nan 0.000 0.534 21 G N 0.012 108.825 108.800 0.021 0.000 2.539 21 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.256 21 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.256 21 G C 0.902 175.807 174.900 0.009 0.000 1.233 21 G CA 0.821 45.923 45.100 0.003 0.000 0.936 21 G HN 1.288 nan 8.290 nan 0.000 0.571 22 N N -0.170 118.528 118.700 -0.003 0.000 2.430 22 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 22 N C 2.110 177.635 175.510 0.025 0.000 1.032 22 N CA 1.611 54.666 53.050 0.008 0.000 0.893 22 N CB -0.761 37.726 38.487 -0.001 0.000 0.957 22 N HN 0.596 nan 8.380 nan 0.000 0.442 23 c N 0.844 119.464 118.600 0.033 0.000 2.401 23 c HA -0.099 4.471 4.570 -0.000 0.000 0.286 23 c C 2.226 176.357 174.090 0.068 0.000 1.332 23 c CA 0.365 56.742 56.329 0.080 0.000 1.795 23 c CB -1.132 41.476 42.510 0.163 0.000 1.922 23 c HN 0.512 nan 8.230 nan 0.000 0.520 24 Q N 0.319 120.149 119.800 0.049 0.000 2.444 24 Q HA 0.049 4.389 4.340 -0.000 0.000 0.206 24 Q C 0.859 176.876 176.000 0.028 0.000 0.948 24 Q CA 0.529 56.353 55.803 0.035 0.000 0.946 24 Q CB 0.216 28.972 28.738 0.030 0.000 1.027 24 Q HN 0.696 nan 8.270 nan 0.000 0.513 25 K N 0.104 120.524 120.400 0.033 0.000 2.362 25 K HA 0.104 4.424 4.320 -0.000 0.000 0.245 25 K C 0.088 176.707 176.600 0.031 0.000 1.040 25 K CA -0.499 55.806 56.287 0.031 0.000 0.961 25 K CB 0.526 33.047 32.500 0.034 0.000 1.252 25 K HN -0.158 nan 8.250 nan 0.000 0.503 26 D N 0.387 120.807 120.400 0.033 0.000 2.379 26 D HA 0.046 4.686 4.640 -0.000 0.000 0.208 26 D C -0.060 176.266 176.300 0.043 0.000 1.065 26 D CA 0.506 54.523 54.000 0.029 0.000 0.848 26 D CB 0.414 41.229 40.800 0.026 0.000 0.949 26 D HN 0.227 nan 8.370 nan 0.000 0.509 27 R N 0.960 121.496 120.500 0.060 0.000 3.026 27 R HA 0.228 4.568 4.340 -0.000 0.000 0.317 27 R C -0.007 176.366 176.300 0.121 0.000 1.278 27 R CA -0.396 55.760 56.100 0.093 0.000 1.407 27 R CB 0.891 31.251 30.300 0.101 0.000 1.368 27 R HN -0.063 nan 8.270 nan 0.000 0.612 28 Q N 0.314 120.171 119.800 0.094 0.000 2.199 28 Q HA 0.465 4.805 4.340 -0.000 0.000 0.232 28 Q C -0.168 175.889 176.000 0.094 0.000 0.969 28 Q CA -0.241 55.619 55.803 0.096 0.000 0.925 28 Q CB 2.038 30.808 28.738 0.053 0.000 1.198 28 Q HN 0.116 nan 8.270 nan 0.000 0.494 29 S N 1.273 117.010 115.700 0.062 0.000 2.570 29 S HA 0.649 5.119 4.470 -0.000 0.000 0.286 29 S C -2.448 172.053 174.600 -0.166 0.000 1.099 29 S CA -1.093 57.056 58.200 -0.085 0.000 0.913 29 S CB 2.252 65.359 63.200 -0.157 0.000 1.085 29 S HN 0.419 nan 8.310 nan 0.000 0.480 30 P HA 0.601 nan 4.420 nan 0.000 0.284 30 P C -0.960 176.081 177.300 -0.433 0.000 1.292 30 P CA -0.682 61.980 63.100 -0.729 0.000 0.800 30 P CB 0.530 31.605 31.700 -1.042 0.000 1.188 31 I N -3.772 116.533 120.570 -0.441 0.000 3.074 31 I HA 0.592 4.762 4.170 -0.000 0.000 0.310 31 I C -0.686 175.285 176.117 -0.243 0.000 1.153 31 I CA -1.366 59.751 61.300 -0.305 0.000 0.993 31 I CB 2.064 39.812 38.000 -0.420 0.000 1.237 31 I HN 0.069 nan 8.210 nan 0.000 0.443 32 N N 2.891 121.461 118.700 -0.217 0.000 2.472 32 N HA 0.469 5.209 4.740 -0.000 0.000 0.277 32 N C -1.283 174.087 175.510 -0.234 0.000 1.081 32 N CA -0.254 52.676 53.050 -0.201 0.000 0.973 32 N CB 0.850 39.245 38.487 -0.153 0.000 1.105 32 N HN 0.644 nan 8.380 nan 0.000 0.470 33 I N 3.560 123.971 120.570 -0.265 0.000 2.307 33 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 33 I C -0.351 175.586 176.117 -0.301 0.000 1.021 33 I CA -1.031 60.060 61.300 -0.349 0.000 1.224 33 I CB 1.419 39.084 38.000 -0.559 0.000 1.376 33 I HN 0.255 nan 8.210 nan 0.000 0.470 34 V N 6.318 126.102 119.914 -0.216 0.000 2.381 34 V HA -0.029 4.091 4.120 -0.000 0.000 0.257 34 V C 1.538 177.551 176.094 -0.135 0.000 1.057 34 V CA 0.234 62.448 62.300 -0.143 0.000 1.013 34 V CB 0.521 32.288 31.823 -0.093 0.000 1.069 34 V HN 0.947 nan 8.190 nan 0.000 0.484 35 T N 0.924 115.404 114.554 -0.124 0.000 2.833 35 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 35 T C 1.711 176.455 174.700 0.073 0.000 1.054 35 T CA 1.674 63.754 62.100 -0.033 0.000 1.135 35 T CB -0.398 68.522 68.868 0.086 0.000 0.869 35 T HN 0.735 nan 8.240 nan 0.000 0.466 36 T N -1.023 113.549 114.554 0.029 0.000 3.113 36 T HA 0.237 4.587 4.350 -0.000 0.000 0.256 36 T C 1.636 176.350 174.700 0.022 0.000 1.131 36 T CA 0.139 62.260 62.100 0.035 0.000 1.074 36 T CB -0.265 68.614 68.868 0.019 0.000 0.944 36 T HN 0.414 nan 8.240 nan 0.000 0.516 37 K N 1.026 121.429 120.400 0.005 0.000 2.393 37 K HA 0.445 4.765 4.320 -0.000 0.000 0.193 37 K C 0.687 177.297 176.600 0.016 0.000 1.026 37 K CA -0.058 56.229 56.287 -0.001 0.000 1.064 37 K CB 0.357 32.842 32.500 -0.025 0.000 0.833 37 K HN 0.411 nan 8.250 nan 0.000 0.521 38 A N 1.954 124.804 122.820 0.050 0.000 2.276 38 A HA 0.239 4.559 4.320 -0.000 0.000 0.300 38 A C -0.542 177.092 177.584 0.084 0.000 1.235 38 A CA -0.374 51.717 52.037 0.091 0.000 0.867 38 A CB 0.274 19.398 19.000 0.206 0.000 1.137 38 A HN 0.078 nan 8.150 nan 0.000 0.527 39 K N 1.651 122.083 120.400 0.053 0.000 2.218 39 K HA 0.390 4.710 4.320 -0.000 0.000 0.276 39 K C -0.316 176.292 176.600 0.012 0.000 1.022 39 K CA -0.419 55.886 56.287 0.029 0.000 0.946 39 K CB 1.303 33.814 32.500 0.018 0.000 1.000 39 K HN 0.477 nan 8.250 nan 0.000 0.468 40 V N 2.671 122.581 119.914 -0.006 0.000 2.715 40 V HA -0.022 4.098 4.120 -0.000 0.000 0.299 40 V C 0.062 176.129 176.094 -0.045 0.000 1.054 40 V CA 0.332 62.609 62.300 -0.039 0.000 1.077 40 V CB 0.943 32.743 31.823 -0.037 0.000 0.972 40 V HN 0.761 nan 8.190 nan 0.000 0.484 41 D N 3.398 123.753 120.400 -0.075 0.000 2.476 41 D HA 0.267 4.907 4.640 -0.000 0.000 0.251 41 D C 0.526 176.772 176.300 -0.090 0.000 1.291 41 D CA -0.576 53.386 54.000 -0.064 0.000 0.939 41 D CB 1.550 42.324 40.800 -0.044 0.000 1.221 41 D HN 0.452 nan 8.370 nan 0.000 0.567 42 K N 1.741 122.098 120.400 -0.071 0.000 2.515 42 K HA -0.027 4.293 4.320 -0.000 0.000 0.196 42 K C 1.393 177.953 176.600 -0.067 0.000 1.038 42 K CA 0.565 56.807 56.287 -0.076 0.000 0.967 42 K CB 0.484 32.950 32.500 -0.057 0.000 0.780 42 K HN 0.276 nan 8.250 nan 0.000 0.483 43 K N 0.696 121.063 120.400 -0.056 0.000 2.360 43 K HA -0.043 4.277 4.320 -0.000 0.000 0.201 43 K C 0.274 176.837 176.600 -0.060 0.000 1.046 43 K CA 0.598 56.857 56.287 -0.048 0.000 0.945 43 K CB -0.005 32.475 32.500 -0.034 0.000 0.750 43 K HN 0.117 nan 8.250 nan 0.000 0.464 44 L N 1.831 123.002 121.223 -0.087 0.000 2.375 44 L HA 0.152 4.492 4.340 -0.000 0.000 0.276 44 L C 0.751 177.568 176.870 -0.088 0.000 1.162 44 L CA -0.807 53.981 54.840 -0.087 0.000 0.991 44 L CB 0.123 42.059 42.059 -0.204 0.000 1.315 44 L HN 0.083 nan 8.230 nan 0.000 0.431 45 G N 2.215 110.983 108.800 -0.053 0.000 2.537 45 G HA2 0.439 4.399 3.960 -0.000 0.000 0.297 45 G HA3 0.439 4.399 3.960 -0.000 0.000 0.297 45 G C -0.091 174.781 174.900 -0.047 0.000 1.310 45 G CA -0.853 44.219 45.100 -0.046 0.000 1.027 45 G HN 0.687 nan 8.290 nan 0.000 0.505 46 R N -1.483 118.981 120.500 -0.059 0.000 2.734 46 R HA 0.210 4.550 4.340 -0.000 0.000 0.266 46 R C -0.955 175.175 176.300 -0.283 0.000 1.044 46 R CA -0.258 55.785 56.100 -0.095 0.000 1.128 46 R CB 0.256 30.427 30.300 -0.215 0.000 1.010 46 R HN 0.195 nan 8.270 nan 0.000 0.461 47 F N 1.056 120.862 119.950 -0.239 0.000 2.410 47 F HA 0.267 4.794 4.527 0.000 0.000 0.334 47 F C 0.047 175.464 175.800 -0.639 0.000 1.134 47 F CA -0.027 57.710 58.000 -0.438 0.000 1.227 47 F CB 0.664 39.245 39.000 -0.699 0.000 1.194 47 F HN 0.329 nan 8.300 nan 0.000 0.571 48 F N 2.782 122.605 119.950 -0.212 0.000 2.426 48 F HA 0.438 4.966 4.527 0.000 0.000 0.348 48 F C -0.342 175.293 175.800 -0.274 0.000 1.124 48 F CA -0.680 57.238 58.000 -0.137 0.000 1.008 48 F CB 0.713 39.680 39.000 -0.055 0.000 1.139 48 F HN 0.202 nan 8.300 nan 0.000 0.452 49 F N 0.042 120.035 119.950 0.071 0.000 2.456 49 F HA 0.523 5.050 4.527 0.000 0.000 0.364 49 F C 1.669 177.543 175.800 0.124 0.000 1.092 49 F CA -0.246 57.722 58.000 -0.053 0.000 1.125 49 F CB 0.110 38.903 39.000 -0.344 0.000 1.543 49 F HN 0.594 nan 8.300 nan 0.000 0.504 50 G N -0.656 108.338 108.800 0.323 0.000 2.320 50 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.293 50 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.293 50 G C 0.890 175.968 174.900 0.297 0.000 1.023 50 G CA 1.473 46.733 45.100 0.266 0.000 0.692 50 G HN 0.590 nan 8.290 nan 0.000 0.540 51 Y N 1.010 121.416 120.300 0.177 0.000 2.457 51 Y HA 0.054 4.604 4.550 -0.000 0.000 0.292 51 Y C 2.468 178.405 175.900 0.061 0.000 1.125 51 Y CA 1.262 59.428 58.100 0.109 0.000 1.254 51 Y CB 0.120 38.595 38.460 0.024 0.000 1.012 51 Y HN 0.489 nan 8.280 nan 0.000 0.555 52 D N -0.294 120.228 120.400 0.203 0.000 2.333 52 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 52 D C 0.604 176.955 176.300 0.085 0.000 0.984 52 D CA 0.252 54.321 54.000 0.115 0.000 0.873 52 D CB -0.224 40.635 40.800 0.099 0.000 0.935 52 D HN 0.134 nan 8.370 nan 0.000 0.521 53 K N 1.094 121.550 120.400 0.094 0.000 2.205 53 K HA 0.087 4.407 4.320 -0.000 0.000 0.279 53 K C -0.135 176.474 176.600 0.014 0.000 1.027 53 K CA -0.660 55.653 56.287 0.043 0.000 0.932 53 K CB 0.759 33.277 32.500 0.030 0.000 1.032 53 K HN -0.318 nan 8.250 nan 0.000 0.466 54 K N 3.836 124.219 120.400 -0.029 0.000 2.379 54 K HA 0.091 4.411 4.320 -0.000 0.000 0.284 54 K C -0.175 176.303 176.600 -0.204 0.000 1.044 54 K CA 0.077 56.322 56.287 -0.070 0.000 0.974 54 K CB 1.008 33.475 32.500 -0.056 0.000 0.962 54 K HN 0.604 nan 8.250 nan 0.000 0.474 55 Q N 0.553 120.125 119.800 -0.379 0.000 2.451 55 Q HA 0.293 4.633 4.340 -0.000 0.000 0.281 55 Q C -0.466 175.143 176.000 -0.653 0.000 1.099 55 Q CA -0.701 54.672 55.803 -0.717 0.000 0.806 55 Q CB 2.249 30.027 28.738 -1.599 0.000 1.419 55 Q HN 0.644 nan 8.270 nan 0.000 0.427 56 T N -1.825 112.423 114.554 -0.511 0.000 2.832 56 T HA 0.495 4.845 4.350 -0.000 0.000 0.313 56 T C -0.571 173.949 174.700 -0.299 0.000 1.035 56 T CA -0.589 61.315 62.100 -0.327 0.000 0.950 56 T CB -0.221 68.548 68.868 -0.164 0.000 0.984 56 T HN 0.333 nan 8.240 nan 0.000 0.486 57 W N 2.136 123.406 121.300 -0.051 0.000 2.251 57 W HA 0.407 5.067 4.660 -0.000 0.000 0.329 57 W C 0.736 177.233 176.519 -0.037 0.000 1.234 57 W CA -0.819 56.497 57.345 -0.048 0.000 1.228 57 W CB 0.634 30.055 29.460 -0.065 0.000 1.135 57 W HN 0.424 nan 8.180 nan 0.000 0.576 58 T N 2.711 117.406 114.554 0.234 0.000 2.832 58 T HA 0.327 4.677 4.350 -0.000 0.000 0.296 58 T C -0.684 174.090 174.700 0.123 0.000 0.968 58 T CA -0.319 61.861 62.100 0.132 0.000 1.107 58 T CB 0.809 69.734 68.868 0.095 0.000 0.916 58 T HN 0.307 nan 8.240 nan 0.000 0.517 59 V N 4.895 124.857 119.914 0.081 0.000 2.789 59 V HA 0.724 4.844 4.120 -0.000 0.000 0.311 59 V C -1.371 174.751 176.094 0.048 0.000 1.073 59 V CA -0.653 61.681 62.300 0.058 0.000 0.921 59 V CB 1.993 33.838 31.823 0.038 0.000 1.009 59 V HN 1.016 nan 8.190 nan 0.000 0.426 60 Q N 3.942 123.775 119.800 0.055 0.000 2.456 60 Q HA 0.513 4.853 4.340 -0.000 0.000 0.284 60 Q C -1.399 174.643 176.000 0.070 0.000 1.061 60 Q CA -0.893 54.942 55.803 0.054 0.000 0.799 60 Q CB 1.949 30.718 28.738 0.052 0.000 1.445 60 Q HN 0.621 nan 8.270 nan 0.000 0.411 61 N N 1.524 120.261 118.700 0.061 0.000 2.414 61 N HA 0.084 4.824 4.740 -0.000 0.000 0.256 61 N C -0.643 174.897 175.510 0.050 0.000 1.029 61 N CA -0.233 52.860 53.050 0.071 0.000 0.948 61 N CB 0.830 39.356 38.487 0.065 0.000 1.102 61 N HN 0.779 nan 8.380 nan 0.000 0.496 62 N N 3.079 121.813 118.700 0.056 0.000 2.235 62 N HA 0.167 4.907 4.740 -0.000 0.000 0.209 62 N C 0.992 176.417 175.510 -0.142 0.000 1.122 62 N CA 0.296 53.358 53.050 0.020 0.000 0.845 62 N CB 0.087 38.636 38.487 0.103 0.000 1.004 62 N HN 0.688 nan 8.380 nan 0.000 0.499 63 G N -0.122 108.594 108.800 -0.139 0.000 2.217 63 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 63 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 63 G C 0.607 175.332 174.900 -0.291 0.000 0.990 63 G CA 0.495 45.423 45.100 -0.287 0.000 0.627 63 G HN 0.537 nan 8.290 nan 0.000 0.522 64 H N -0.924 118.247 119.070 0.168 0.000 3.436 64 H HA 0.502 5.058 4.556 -0.000 0.000 0.244 64 H C 0.975 176.427 175.328 0.207 0.000 1.009 64 H CA 1.092 57.315 56.048 0.292 0.000 1.129 64 H CB 1.129 31.072 29.762 0.302 0.000 1.473 64 H HN 0.523 nan 8.280 nan 0.000 0.510 65 S N -0.086 115.756 115.700 0.237 0.000 2.703 65 S HA 0.384 4.854 4.470 -0.000 0.000 0.273 65 S C -1.647 173.122 174.600 0.282 0.000 1.178 65 S CA -0.386 57.942 58.200 0.212 0.000 0.838 65 S CB 1.361 64.658 63.200 0.161 0.000 1.178 65 S HN -0.006 nan 8.310 nan 0.000 0.494 66 V N 3.109 123.263 119.914 0.399 0.000 2.481 66 V HA 0.810 4.930 4.120 -0.000 0.000 0.286 66 V C -0.544 175.694 176.094 0.240 0.000 1.042 66 V CA -0.371 62.092 62.300 0.271 0.000 0.928 66 V CB 1.116 33.081 31.823 0.237 0.000 0.986 66 V HN 0.868 nan 8.190 nan 0.000 0.462 67 M N 7.714 127.411 119.600 0.162 0.000 2.213 67 M HA 0.541 5.021 4.480 -0.000 0.000 0.286 67 M C -1.351 174.990 176.300 0.070 0.000 1.008 67 M CA -0.528 54.860 55.300 0.146 0.000 0.937 67 M CB 1.887 34.570 32.600 0.138 0.000 1.600 67 M HN 0.700 nan 8.290 nan 0.000 0.450 68 M N 5.285 124.887 119.600 0.003 0.000 2.185 68 M HA 0.358 4.838 4.480 -0.000 0.000 0.357 68 M C -0.904 175.365 176.300 -0.052 0.000 1.260 68 M CA -0.226 55.035 55.300 -0.065 0.000 1.124 68 M CB 0.774 33.213 32.600 -0.268 0.000 1.600 68 M HN 0.580 nan 8.290 nan 0.000 0.467 69 L N 4.858 126.101 121.223 0.032 0.000 2.281 69 L HA 0.210 4.550 4.340 -0.000 0.000 0.285 69 L C 0.666 177.590 176.870 0.091 0.000 1.074 69 L CA -0.123 54.752 54.840 0.058 0.000 0.817 69 L CB 0.458 42.572 42.059 0.092 0.000 1.168 69 L HN 0.844 nan 8.230 nan 0.000 0.434 70 L N 2.377 123.608 121.223 0.014 0.000 2.638 70 L HA 0.052 4.392 4.340 -0.000 0.000 0.232 70 L C 0.895 177.860 176.870 0.157 0.000 1.099 70 L CA 0.028 54.880 54.840 0.021 0.000 0.883 70 L CB -0.089 41.842 42.059 -0.214 0.000 1.136 70 L HN 0.757 nan 8.230 nan 0.000 0.492 71 E N 1.726 121.987 120.200 0.103 0.000 2.038 71 E HA -0.280 4.070 4.350 -0.000 0.000 0.181 71 E C -0.663 175.997 176.600 0.101 0.000 1.383 71 E CA 0.385 56.842 56.400 0.096 0.000 0.677 71 E CB -2.155 27.602 29.700 0.095 0.000 1.051 71 E HN 0.664 nan 8.360 nan 0.000 0.317 77 A N 1.249 124.183 122.820 0.189 0.000 2.609 77 A HA 0.829 5.149 4.320 -0.000 0.000 0.291 77 A C -1.123 176.651 177.584 0.317 0.000 1.096 77 A CA -0.221 51.959 52.037 0.238 0.000 0.684 77 A CB 1.726 20.790 19.000 0.106 0.000 1.282 77 A HN 0.138 nan 8.150 nan 0.000 0.412 78 S N -0.635 115.334 115.700 0.449 0.000 2.615 78 S HA 0.829 5.299 4.470 -0.000 0.000 0.269 78 S C -0.851 173.978 174.600 0.381 0.000 1.161 78 S CA -0.121 58.331 58.200 0.420 0.000 0.817 78 S CB 0.892 64.252 63.200 0.266 0.000 1.131 78 S HN 2.067 nan 8.310 nan 0.000 0.467 79 I N -1.203 119.501 120.570 0.222 0.000 2.994 79 I HA 0.932 5.102 4.170 -0.000 0.000 0.306 79 I C -0.616 175.541 176.117 0.067 0.000 1.195 79 I CA -0.840 60.475 61.300 0.025 0.000 1.001 79 I CB 1.998 39.860 38.000 -0.230 0.000 1.244 79 I HN 1.052 nan 8.210 nan 0.000 0.437 80 S N 1.870 117.598 115.700 0.047 0.000 2.776 80 S HA 0.961 5.431 4.470 -0.000 0.000 0.292 80 S C 0.114 174.744 174.600 0.050 0.000 1.187 80 S CA -0.140 58.097 58.200 0.063 0.000 0.834 80 S CB 0.974 64.197 63.200 0.038 0.000 1.199 80 S HN 2.401 nan 8.310 nan 0.000 0.514 81 G N 0.498 109.301 108.800 0.004 0.000 2.539 81 G HA2 0.269 4.229 3.960 -0.000 0.000 0.256 81 G HA3 0.269 4.229 3.960 -0.000 0.000 0.256 81 G C 1.093 175.705 174.900 -0.480 0.000 1.233 81 G CA 0.951 46.016 45.100 -0.058 0.000 0.936 81 G HN 2.653 nan 8.290 nan 0.000 0.571 82 G N -0.872 107.403 108.800 -0.876 0.000 2.305 82 G HA2 0.331 4.291 3.960 -0.000 0.000 0.287 82 G HA3 0.331 4.291 3.960 -0.000 0.000 0.287 82 G C 2.201 176.709 174.900 -0.654 0.000 1.036 82 G CA 0.954 45.082 45.100 -1.620 0.000 0.887 82 G HN 2.987 nan 8.290 nan 0.000 0.505 83 G N -1.814 106.807 108.800 -0.299 0.000 2.212 83 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 83 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 83 G C 0.556 175.384 174.900 -0.120 0.000 1.002 83 G CA 0.905 45.920 45.100 -0.141 0.000 0.729 83 G HN 1.348 nan 8.290 nan 0.000 0.517 84 L N 0.337 121.466 121.223 -0.157 0.000 2.418 84 L HA 0.360 4.700 4.340 -0.000 0.000 0.265 84 L C -0.119 176.772 176.870 0.035 0.000 1.143 84 L CA -1.582 53.230 54.840 -0.047 0.000 0.809 84 L CB 0.860 42.888 42.059 -0.050 0.000 1.124 84 L HN -0.022 nan 8.230 nan 0.000 0.456 85 P HA 0.171 nan 4.420 nan 0.000 0.255 85 P C -0.355 176.977 177.300 0.053 0.000 1.248 85 P CA 0.376 63.511 63.100 0.059 0.000 0.807 85 P CB 0.757 32.491 31.700 0.057 0.000 1.150 86 A N 0.423 123.312 122.820 0.115 0.000 2.586 86 A HA 0.632 4.952 4.320 -0.000 0.000 0.291 86 A C -3.138 174.509 177.584 0.105 0.000 1.062 86 A CA -1.324 50.726 52.037 0.022 0.000 0.666 86 A CB 0.781 19.707 19.000 -0.123 0.000 1.281 86 A HN -0.203 nan 8.150 nan 0.000 0.421 87 P HA 0.469 nan 4.420 nan 0.000 0.272 87 P C -1.450 175.895 177.300 0.074 0.000 1.230 87 P CA 0.382 63.551 63.100 0.115 0.000 0.788 87 P CB 0.280 32.010 31.700 0.050 0.000 0.949 88 Y N -0.805 119.513 120.300 0.031 0.000 2.421 88 Y HA 0.252 4.802 4.550 0.000 0.000 0.339 88 Y C 0.516 176.515 175.900 0.166 0.000 0.996 88 Y CA -0.642 57.500 58.100 0.070 0.000 1.046 88 Y CB 2.076 40.550 38.460 0.023 0.000 1.226 88 Y HN 0.216 nan 8.280 nan 0.000 0.445 89 Q N 1.946 121.923 119.800 0.295 0.000 2.243 89 Q HA 0.606 4.946 4.340 -0.000 0.000 0.252 89 Q C -0.320 175.860 176.000 0.300 0.000 0.909 89 Q CA -0.695 55.275 55.803 0.278 0.000 0.922 89 Q CB 2.008 30.836 28.738 0.150 0.000 1.215 89 Q HN 0.813 nan 8.270 nan 0.000 0.427 90 A N 3.143 126.116 122.820 0.255 0.000 2.492 90 A HA 0.092 4.412 4.320 -0.000 0.000 0.254 90 A C 0.696 178.235 177.584 -0.074 0.000 1.091 90 A CA 0.068 52.033 52.037 -0.120 0.000 0.768 90 A CB 0.247 19.165 19.000 -0.137 0.000 1.028 90 A HN 0.543 nan 8.150 nan 0.000 0.498 91 K N 0.794 121.121 120.400 -0.121 0.000 2.240 91 K HA 0.123 4.443 4.320 -0.000 0.000 0.202 91 K C 0.387 176.959 176.600 -0.046 0.000 1.053 91 K CA 1.151 57.417 56.287 -0.035 0.000 0.973 91 K CB 0.075 32.581 32.500 0.009 0.000 0.924 91 K HN 0.987 nan 8.250 nan 0.000 0.477 92 Q N -0.656 119.101 119.800 -0.072 0.000 2.633 92 Q HA 0.592 4.932 4.340 -0.000 0.000 0.289 92 Q C -1.478 174.500 176.000 -0.037 0.000 0.940 92 Q CA -0.819 54.963 55.803 -0.035 0.000 0.785 92 Q CB 1.828 30.602 28.738 0.060 0.000 1.467 92 Q HN 0.038 nan 8.270 nan 0.000 0.401 93 L N 1.860 123.064 121.223 -0.032 0.000 2.410 93 L HA 0.738 5.078 4.340 -0.000 0.000 0.270 93 L C -1.425 175.497 176.870 0.087 0.000 0.983 93 L CA -0.360 54.457 54.840 -0.038 0.000 0.822 93 L CB 1.809 43.746 42.059 -0.202 0.000 1.285 93 L HN 0.996 nan 8.230 nan 0.000 0.409 94 H N 3.198 122.326 119.070 0.097 0.000 2.942 94 H HA 0.701 5.257 4.556 -0.000 0.000 0.316 94 H C -1.964 173.429 175.328 0.108 0.000 1.323 94 H CA -1.013 55.102 56.048 0.111 0.000 1.144 94 H CB 1.991 31.830 29.762 0.128 0.000 1.866 94 H HN 0.527 nan 8.280 nan 0.000 0.545 95 L N 0.464 121.812 121.223 0.208 0.000 2.359 95 L HA 0.422 4.762 4.340 -0.000 0.000 0.256 95 L C -0.579 176.280 176.870 -0.017 0.000 1.026 95 L CA -0.667 54.246 54.840 0.122 0.000 0.828 95 L CB 2.320 44.482 42.059 0.171 0.000 1.406 95 L HN 0.633 nan 8.230 nan 0.000 0.413 96 H N -0.142 119.031 119.070 0.172 0.000 2.637 96 H HA 0.609 5.165 4.556 -0.000 0.000 0.363 96 H C -1.556 173.806 175.328 0.056 0.000 1.131 96 H CA -0.592 55.420 56.048 -0.060 0.000 1.183 96 H CB 2.244 31.969 29.762 -0.062 0.000 1.637 96 H HN 0.730 nan 8.280 nan 0.000 0.531 97 W N 1.145 122.440 121.300 -0.009 0.000 2.937 97 W HA 0.584 5.244 4.660 -0.000 0.000 0.360 97 W C -1.266 175.220 176.519 -0.054 0.000 1.215 97 W CA -0.809 56.495 57.345 -0.068 0.000 1.183 97 W CB 0.838 30.187 29.460 -0.185 0.000 1.458 97 W HN 0.508 nan 8.180 nan 0.000 0.574 98 S N -0.718 115.092 115.700 0.184 0.000 3.081 98 S HA 0.483 4.953 4.470 -0.000 0.000 0.316 98 S C -0.558 174.151 174.600 0.182 0.000 1.089 98 S CA 0.159 58.407 58.200 0.079 0.000 0.897 98 S CB 0.841 64.010 63.200 -0.051 0.000 1.358 98 S HN 0.681 nan 8.310 nan 0.000 0.678 99 D N 0.385 120.815 120.400 0.050 0.000 2.513 99 D HA 0.301 4.941 4.640 -0.000 0.000 0.222 99 D C -0.186 176.085 176.300 -0.049 0.000 1.210 99 D CA -0.026 53.997 54.000 0.039 0.000 0.825 99 D CB -0.312 40.520 40.800 0.053 0.000 1.037 99 D HN 0.298 nan 8.370 nan 0.000 0.506 100 L N 0.770 121.899 121.223 -0.157 0.000 2.354 100 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 100 L C -1.569 175.121 176.870 -0.300 0.000 1.005 100 L CA -2.171 52.504 54.840 -0.274 0.000 0.819 100 L CB 2.661 44.405 42.059 -0.525 0.000 1.311 100 L HN -0.348 nan 8.230 nan 0.000 0.423 101 P HA -0.157 nan 4.420 nan 0.000 0.223 101 P C 0.571 177.844 177.300 -0.044 0.000 1.151 101 P CA 1.175 64.234 63.100 -0.067 0.000 0.787 101 P CB -0.036 31.667 31.700 0.005 0.000 0.788 102 Y N -1.388 118.901 120.300 -0.019 0.000 2.583 102 Y HA 0.510 5.060 4.550 -0.000 0.000 0.294 102 Y C 1.360 177.255 175.900 -0.008 0.000 1.170 102 Y CA -0.620 57.462 58.100 -0.031 0.000 1.265 102 Y CB -0.390 38.040 38.460 -0.049 0.000 1.119 102 Y HN -0.196 nan 8.280 nan 0.000 0.522 103 K N -0.247 120.065 120.400 -0.146 0.000 2.603 103 K HA 0.317 4.637 4.320 -0.000 0.000 0.202 103 K C 1.045 177.620 176.600 -0.043 0.000 1.279 103 K CA 0.512 56.705 56.287 -0.157 0.000 1.056 103 K CB 0.316 32.550 32.500 -0.443 0.000 1.062 103 K HN 0.371 nan 8.250 nan 0.000 0.606 104 G N 0.492 109.323 108.800 0.051 0.000 3.228 104 G HA2 0.061 4.021 3.960 -0.000 0.000 0.245 104 G HA3 0.061 4.021 3.960 -0.000 0.000 0.245 104 G C 0.116 175.093 174.900 0.128 0.000 1.051 104 G CA -0.038 45.103 45.100 0.068 0.000 0.809 104 G HN 0.243 nan 8.290 nan 0.000 0.531 105 S N -0.434 115.387 115.700 0.202 0.000 2.632 105 S HA 0.365 4.835 4.470 -0.000 0.000 0.267 105 S C 0.734 175.411 174.600 0.127 0.000 1.276 105 S CA -0.336 57.977 58.200 0.188 0.000 0.998 105 S CB 2.054 65.408 63.200 0.257 0.000 0.953 105 S HN 0.229 nan 8.310 nan 0.000 0.547 106 E N 0.476 120.698 120.200 0.036 0.000 2.057 106 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 106 E C -0.069 176.419 176.600 -0.186 0.000 0.969 106 E CA 0.661 57.001 56.400 -0.100 0.000 0.812 106 E CB -0.197 29.368 29.700 -0.225 0.000 0.777 106 E HN 0.744 nan 8.360 nan 0.000 0.455 107 H N 0.534 119.557 119.070 -0.080 0.000 2.607 107 H HA 0.152 4.708 4.556 -0.000 0.000 0.367 107 H C -0.024 175.183 175.328 -0.202 0.000 1.181 107 H CA 0.043 56.000 56.048 -0.153 0.000 1.402 107 H CB 0.989 30.673 29.762 -0.131 0.000 1.474 107 H HN -0.017 nan 8.280 nan 0.000 0.596 108 S N 1.509 117.104 115.700 -0.176 0.000 2.542 108 S HA 0.548 5.018 4.470 -0.000 0.000 0.293 108 S C -1.021 173.503 174.600 -0.127 0.000 1.089 108 S CA -1.129 56.914 58.200 -0.262 0.000 0.961 108 S CB 1.174 63.977 63.200 -0.662 0.000 1.062 108 S HN 0.444 nan 8.310 nan 0.000 0.483 109 L N 2.240 123.456 121.223 -0.012 0.000 2.276 109 L HA 0.443 4.783 4.340 -0.000 0.000 0.286 109 L C -0.468 176.377 176.870 -0.040 0.000 1.024 109 L CA -0.497 54.310 54.840 -0.054 0.000 0.826 109 L CB 0.474 42.580 42.059 0.079 0.000 1.211 109 L HN 0.785 nan 8.230 nan 0.000 0.422 110 D N 3.440 123.785 120.400 -0.092 0.000 2.837 110 D HA -0.206 4.434 4.640 -0.000 0.000 0.230 110 D C 1.161 177.438 176.300 -0.039 0.000 1.152 110 D CA 1.467 55.431 54.000 -0.059 0.000 0.736 110 D CB -0.722 40.060 40.800 -0.029 0.000 1.084 110 D HN 1.113 nan 8.370 nan 0.000 0.429 111 G N -0.449 108.320 108.800 -0.052 0.000 2.195 111 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.246 111 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.246 111 G C 0.031 174.961 174.900 0.050 0.000 0.984 111 G CA 0.310 45.405 45.100 -0.008 0.000 0.633 111 G HN 0.461 nan 8.290 nan 0.000 0.525 112 E N 1.309 121.514 120.200 0.008 0.000 2.146 112 E HA 0.384 4.734 4.350 -0.000 0.000 0.282 112 E C -0.035 176.587 176.600 0.038 0.000 0.989 112 E CA -0.546 55.867 56.400 0.022 0.000 0.799 112 E CB 0.583 30.241 29.700 -0.070 0.000 1.088 112 E HN 0.542 nan 8.360 nan 0.000 0.397 113 H N 2.328 121.422 119.070 0.040 0.000 2.488 113 H HA 0.293 4.849 4.556 0.000 0.000 0.347 113 H C -0.379 174.996 175.328 0.079 0.000 1.174 113 H CA -0.132 56.004 56.048 0.147 0.000 1.307 113 H CB 0.842 30.674 29.762 0.117 0.000 1.517 113 H HN 0.342 nan 8.280 nan 0.000 0.554 114 F N -1.228 118.818 119.950 0.162 0.000 2.631 114 F HA 0.355 4.882 4.527 0.000 0.000 0.350 114 F C 1.299 177.153 175.800 0.090 0.000 1.080 114 F CA -0.589 57.478 58.000 0.112 0.000 1.026 114 F CB 0.726 39.781 39.000 0.092 0.000 1.347 114 F HN 0.582 nan 8.300 nan 0.000 0.501 115 A N 0.254 123.227 122.820 0.256 0.000 1.975 115 A HA 0.263 4.583 4.320 -0.000 0.000 0.215 115 A C 0.330 177.996 177.584 0.136 0.000 1.170 115 A CA 1.041 53.153 52.037 0.125 0.000 0.656 115 A CB -0.309 18.731 19.000 0.066 0.000 0.821 115 A HN 0.597 nan 8.150 nan 0.000 0.449 116 M N -2.135 117.555 119.600 0.151 0.000 2.664 116 M HA 0.534 5.014 4.480 -0.000 0.000 0.279 116 M C -1.076 175.307 176.300 0.138 0.000 1.275 116 M CA -0.471 54.909 55.300 0.134 0.000 0.829 116 M CB 2.146 34.752 32.600 0.012 0.000 1.727 116 M HN 0.137 nan 8.290 nan 0.000 0.459 117 E N 1.508 121.785 120.200 0.129 0.000 2.263 117 E HA 0.569 4.919 4.350 -0.000 0.000 0.268 117 E C -1.957 174.669 176.600 0.044 0.000 0.884 117 E CA -0.463 55.994 56.400 0.095 0.000 0.766 117 E CB 2.412 32.157 29.700 0.076 0.000 1.196 117 E HN 0.710 nan 8.360 nan 0.000 0.416 118 M N 4.135 123.806 119.600 0.118 0.000 2.300 118 M HA 0.351 4.831 4.480 -0.000 0.000 0.348 118 M C -1.392 175.040 176.300 0.220 0.000 1.151 118 M CA -0.397 54.972 55.300 0.115 0.000 1.046 118 M CB 0.934 33.648 32.600 0.190 0.000 1.647 118 M HN 0.664 nan 8.290 nan 0.000 0.451 119 H N 5.231 124.340 119.070 0.065 0.000 2.539 119 H HA 0.465 5.021 4.556 0.000 0.000 0.332 119 H C -1.047 174.261 175.328 -0.032 0.000 1.031 119 H CA -0.784 55.282 56.048 0.031 0.000 1.206 119 H CB 1.408 31.074 29.762 -0.160 0.000 1.446 119 H HN 0.579 nan 8.280 nan 0.000 0.496 120 I N 4.656 125.373 120.570 0.245 0.000 2.328 120 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 120 I C -0.384 175.780 176.117 0.079 0.000 1.012 120 I CA -0.787 60.588 61.300 0.126 0.000 1.195 120 I CB 1.381 39.533 38.000 0.254 0.000 1.350 120 I HN 0.254 nan 8.210 nan 0.000 0.464 121 V N 6.336 126.233 119.914 -0.029 0.000 2.383 121 V HA 0.304 4.424 4.120 -0.000 0.000 0.275 121 V C -0.365 175.672 176.094 -0.094 0.000 1.036 121 V CA -0.383 61.923 62.300 0.011 0.000 0.889 121 V CB 0.885 32.767 31.823 0.097 0.000 0.985 121 V HN 0.616 nan 8.190 nan 0.000 0.459 122 H N 2.286 121.383 119.070 0.045 0.000 2.731 122 H HA 0.709 5.265 4.556 -0.000 0.000 0.368 122 H C -0.633 174.807 175.328 0.188 0.000 1.168 122 H CA -0.728 55.398 56.048 0.129 0.000 1.181 122 H CB 1.811 31.674 29.762 0.168 0.000 1.743 122 H HN 0.631 nan 8.280 nan 0.000 0.547 123 E N 0.612 121.002 120.200 0.316 0.000 2.238 123 E HA 0.235 4.585 4.350 -0.000 0.000 0.267 123 E C -0.936 175.692 176.600 0.048 0.000 0.887 123 E CA -1.022 55.491 56.400 0.188 0.000 0.769 123 E CB 1.494 31.244 29.700 0.083 0.000 1.187 123 E HN 0.398 nan 8.360 nan 0.000 0.416 124 K N 2.708 122.973 120.400 -0.225 0.000 2.368 124 K HA 0.062 4.382 4.320 -0.000 0.000 0.282 124 K C -0.703 175.643 176.600 -0.424 0.000 1.035 124 K CA -0.061 55.684 56.287 -0.903 0.000 0.973 124 K CB 0.567 32.615 32.500 -0.753 0.000 0.957 124 K HN 0.523 nan 8.250 nan 0.000 0.474 125 E N 4.675 124.642 120.200 -0.388 0.000 1.985 125 E HA 0.006 4.356 4.350 -0.000 0.000 0.268 125 E C -0.464 176.035 176.600 -0.167 0.000 1.219 125 E CA 0.126 56.413 56.400 -0.188 0.000 0.942 125 E CB 0.643 30.275 29.700 -0.113 0.000 1.045 125 E HN 0.354 nan 8.360 nan 0.000 0.413 138 E N 0.826 121.041 120.200 0.025 0.000 2.472 138 E HA -0.124 4.226 4.350 -0.000 0.000 0.200 138 E C -0.086 176.532 176.600 0.029 0.000 1.046 138 E CA 1.033 57.450 56.400 0.030 0.000 0.871 138 E CB -0.158 29.563 29.700 0.034 0.000 0.806 138 E HN 0.422 nan 8.360 nan 0.000 0.533 139 D N 0.032 120.460 120.400 0.046 0.000 2.673 139 D HA -0.004 4.636 4.640 -0.000 0.000 0.278 139 D C 1.141 177.543 176.300 0.170 0.000 1.393 139 D CA -0.332 53.716 54.000 0.081 0.000 0.805 139 D CB 0.316 41.175 40.800 0.098 0.000 1.110 139 D HN -0.014 nan 8.370 nan 0.000 0.476 140 E N 0.645 120.899 120.200 0.090 0.000 2.130 140 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 140 E C 0.173 176.867 176.600 0.158 0.000 0.998 140 E CA 1.052 57.494 56.400 0.071 0.000 0.806 140 E CB 0.045 29.761 29.700 0.027 0.000 0.738 140 E HN 0.360 nan 8.360 nan 0.000 0.459 141 I N 0.405 121.053 120.570 0.130 0.000 2.433 141 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 141 I C -0.510 175.585 176.117 -0.036 0.000 1.001 141 I CA -0.911 60.442 61.300 0.088 0.000 1.119 141 I CB 1.151 39.131 38.000 -0.034 0.000 1.289 141 I HN -0.003 nan 8.210 nan 0.000 0.438 142 A N 6.766 129.535 122.820 -0.084 0.000 2.287 142 A HA 0.738 5.058 4.320 -0.000 0.000 0.317 142 A C -0.719 176.682 177.584 -0.305 0.000 1.220 142 A CA -0.498 51.286 52.037 -0.423 0.000 0.835 142 A CB 1.141 19.570 19.000 -0.951 0.000 1.180 142 A HN 0.411 nan 8.150 nan 0.000 0.500 143 V N 4.054 123.641 119.914 -0.544 0.000 2.398 143 V HA 0.327 4.447 4.120 -0.000 0.000 0.286 143 V C -0.144 175.773 176.094 -0.295 0.000 1.026 143 V CA -0.360 61.653 62.300 -0.478 0.000 0.868 143 V CB 1.393 32.594 31.823 -1.037 0.000 0.982 143 V HN 0.771 nan 8.190 nan 0.000 0.443 144 L N 4.737 125.956 121.223 -0.007 0.000 2.257 144 L HA 0.686 5.026 4.340 -0.000 0.000 0.290 144 L C 0.422 177.413 176.870 0.200 0.000 1.044 144 L CA -0.236 54.633 54.840 0.048 0.000 0.810 144 L CB 1.307 43.514 42.059 0.247 0.000 1.193 144 L HN 0.753 nan 8.230 nan 0.000 0.425 145 A N 4.712 127.596 122.820 0.105 0.000 2.288 145 A HA 0.790 5.110 4.320 -0.000 0.000 0.320 145 A C -1.043 176.572 177.584 0.051 0.000 1.217 145 A CA -0.296 51.930 52.037 0.314 0.000 0.840 145 A CB 0.402 19.667 19.000 0.442 0.000 1.179 145 A HN 0.514 nan 8.150 nan 0.000 0.504 146 F N 1.578 121.689 119.950 0.267 0.000 2.520 146 F HA 0.534 5.061 4.527 -0.000 0.000 0.322 146 F C -0.009 175.827 175.800 0.061 0.000 1.103 146 F CA -0.575 57.526 58.000 0.169 0.000 0.926 146 F CB 1.888 40.954 39.000 0.109 0.000 1.154 146 F HN 0.361 nan 8.300 nan 0.000 0.453 147 L N 3.522 124.809 121.223 0.106 0.000 2.312 147 L HA 0.678 5.018 4.340 -0.000 0.000 0.281 147 L C -0.715 176.129 176.870 -0.044 0.000 1.070 147 L CA -0.851 53.899 54.840 -0.150 0.000 0.805 147 L CB 1.423 43.031 42.059 -0.752 0.000 1.174 147 L HN 0.313 nan 8.230 nan 0.000 0.434 148 V N 2.564 122.512 119.914 0.055 0.000 2.540 148 V HA 0.411 4.531 4.120 -0.000 0.000 0.302 148 V C -0.278 175.944 176.094 0.214 0.000 1.035 148 V CA -0.637 61.710 62.300 0.079 0.000 0.873 148 V CB 1.766 33.581 31.823 -0.013 0.000 0.992 148 V HN 0.873 nan 8.190 nan 0.000 0.428 149 E N 3.854 124.173 120.200 0.199 0.000 2.359 149 E HA 0.873 5.223 4.350 -0.000 0.000 0.266 149 E C -0.300 176.328 176.600 0.047 0.000 0.920 149 E CA -0.927 55.582 56.400 0.182 0.000 0.788 149 E CB 2.318 32.172 29.700 0.256 0.000 1.279 149 E HN 0.664 nan 8.360 nan 0.000 0.438 150 A N 0.443 123.271 122.820 0.013 0.000 2.325 150 A HA 0.273 4.593 4.320 -0.000 0.000 0.260 150 A C 0.949 178.507 177.584 -0.043 0.000 1.133 150 A CA 0.396 52.411 52.037 -0.036 0.000 0.801 150 A CB 0.034 19.002 19.000 -0.054 0.000 1.092 150 A HN 0.818 nan 8.150 nan 0.000 0.504 151 T N -2.694 111.797 114.554 -0.105 0.000 2.985 151 T HA 0.222 4.572 4.350 -0.000 0.000 0.254 151 T C 0.437 175.089 174.700 -0.080 0.000 1.021 151 T CA -0.019 61.998 62.100 -0.139 0.000 0.957 151 T CB 0.147 68.974 68.868 -0.068 0.000 1.047 151 T HN 0.534 nan 8.240 nan 0.000 0.511 152 Q N 1.372 121.164 119.800 -0.014 0.000 2.266 152 Q HA 0.524 4.864 4.340 -0.000 0.000 0.261 152 Q C -0.618 175.457 176.000 0.124 0.000 0.985 152 Q CA -0.618 55.225 55.803 0.068 0.000 0.873 152 Q CB 2.808 31.568 28.738 0.037 0.000 1.306 152 Q HN 0.143 nan 8.270 nan 0.000 0.447 153 V N 2.949 122.959 119.914 0.159 0.000 2.599 153 V HA -0.061 4.059 4.120 -0.000 0.000 0.300 153 V C 0.740 176.871 176.094 0.062 0.000 1.034 153 V CA -0.088 62.276 62.300 0.106 0.000 1.115 153 V CB 0.205 32.052 31.823 0.039 0.000 0.934 153 V HN 0.616 nan 8.190 nan 0.000 0.485 154 N N 4.529 123.259 118.700 0.049 0.000 2.448 154 N HA 0.051 4.791 4.740 -0.000 0.000 0.250 154 N C 1.039 176.608 175.510 0.098 0.000 1.136 154 N CA -0.229 52.854 53.050 0.055 0.000 0.953 154 N CB 1.007 39.496 38.487 0.004 0.000 1.251 154 N HN 0.587 nan 8.380 nan 0.000 0.502 155 E N 2.531 122.774 120.200 0.072 0.000 2.160 155 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 155 E C 1.582 178.230 176.600 0.079 0.000 0.991 155 E CA 0.821 57.258 56.400 0.062 0.000 0.810 155 E CB -0.264 29.458 29.700 0.037 0.000 0.742 155 E HN 0.785 nan 8.360 nan 0.000 0.466 156 G N -0.338 108.521 108.800 0.099 0.000 2.432 156 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 156 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 156 G C 1.205 176.150 174.900 0.075 0.000 1.135 156 G CA 0.127 45.273 45.100 0.076 0.000 0.767 156 G HN 0.189 nan 8.290 nan 0.000 0.550 157 F N 0.816 120.756 119.950 -0.015 0.000 2.748 157 F HA 0.129 4.656 4.527 0.000 0.000 0.299 157 F C 2.707 178.500 175.800 -0.012 0.000 1.154 157 F CA 0.358 58.355 58.000 -0.006 0.000 1.446 157 F CB 0.294 39.305 39.000 0.018 0.000 1.112 157 F HN 0.085 nan 8.300 nan 0.000 0.584 158 Q N 0.132 120.007 119.800 0.125 0.000 2.079 158 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 158 Q C -0.399 175.606 176.000 0.008 0.000 0.974 158 Q CA 1.395 57.232 55.803 0.057 0.000 0.840 158 Q CB -1.770 26.987 28.738 0.032 0.000 0.898 158 Q HN 0.298 nan 8.270 nan 0.000 0.430 159 P HA -0.159 nan 4.420 nan 0.000 0.215 159 P C 1.607 178.884 177.300 -0.038 0.000 1.153 159 P CA 0.856 63.946 63.100 -0.017 0.000 0.853 159 P CB -0.121 31.578 31.700 -0.002 0.000 0.788 160 L N -0.547 120.638 121.223 -0.063 0.000 2.017 160 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 160 L C 2.150 178.944 176.870 -0.126 0.000 1.073 160 L CA 1.914 56.701 54.840 -0.089 0.000 0.745 160 L CB -1.200 40.783 42.059 -0.128 0.000 0.894 160 L HN -0.190 nan 8.230 nan 0.000 0.432 161 V N -0.278 119.579 119.914 -0.094 0.000 2.407 161 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 161 V C 2.524 178.505 176.094 -0.190 0.000 1.055 161 V CA 2.073 64.251 62.300 -0.204 0.000 1.049 161 V CB -0.631 31.136 31.823 -0.093 0.000 0.662 161 V HN 0.515 nan 8.190 nan 0.000 0.455 162 E N -0.021 120.113 120.200 -0.110 0.000 2.152 162 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 162 E C 2.279 178.823 176.600 -0.093 0.000 0.983 162 E CA 1.049 57.394 56.400 -0.092 0.000 0.818 162 E CB -0.304 29.361 29.700 -0.058 0.000 0.758 162 E HN 0.596 nan 8.360 nan 0.000 0.467 163 A N 1.013 123.779 122.820 -0.089 0.000 2.070 163 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 163 A C 2.075 179.602 177.584 -0.094 0.000 1.159 163 A CA 0.803 52.797 52.037 -0.072 0.000 0.656 163 A CB -0.543 18.429 19.000 -0.046 0.000 0.800 163 A HN 0.162 nan 8.150 nan 0.000 0.453 164 L N 0.448 121.574 121.223 -0.162 0.000 2.079 164 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 164 L C 2.814 179.615 176.870 -0.114 0.000 1.081 164 L CA 1.686 56.414 54.840 -0.187 0.000 0.752 164 L CB -0.700 41.145 42.059 -0.357 0.000 0.896 164 L HN 0.613 nan 8.230 nan 0.000 0.433 165 S N -1.159 114.481 115.700 -0.100 0.000 2.555 165 S HA -0.063 4.407 4.470 -0.000 0.000 0.230 165 S C 1.447 176.031 174.600 -0.026 0.000 0.978 165 S CA 0.635 58.802 58.200 -0.055 0.000 0.934 165 S CB -0.325 62.843 63.200 -0.053 0.000 0.766 165 S HN 0.420 nan 8.310 nan 0.000 0.533 166 N N 1.695 120.377 118.700 -0.030 0.000 2.336 166 N HA 0.238 4.978 4.740 -0.000 0.000 0.189 166 N C 0.547 176.057 175.510 -0.001 0.000 1.113 166 N CA 0.464 53.506 53.050 -0.013 0.000 0.858 166 N CB 0.270 38.748 38.487 -0.014 0.000 0.970 166 N HN 0.796 nan 8.380 nan 0.000 0.471 167 I N -2.787 117.784 120.570 0.001 0.000 2.944 167 I HA 0.391 4.561 4.170 -0.000 0.000 0.334 167 I C -2.076 174.068 176.117 0.045 0.000 1.420 167 I CA -1.548 59.763 61.300 0.019 0.000 0.856 167 I CB 1.486 39.495 38.000 0.016 0.000 2.091 167 I HN -0.317 nan 8.210 nan 0.000 0.571 168 P HA -0.071 nan 4.420 nan 0.000 0.218 168 P C 0.228 177.649 177.300 0.200 0.000 1.149 168 P CA 1.359 64.554 63.100 0.158 0.000 0.817 168 P CB 0.246 32.056 31.700 0.182 0.000 0.785 169 K N -0.233 120.232 120.400 0.109 0.000 2.267 169 K HA 0.447 4.767 4.320 -0.000 0.000 0.246 169 K C -2.614 174.020 176.600 0.057 0.000 0.954 169 K CA -2.926 53.415 56.287 0.091 0.000 0.824 169 K CB 1.106 33.624 32.500 0.029 0.000 1.167 169 K HN -0.160 nan 8.250 nan 0.000 0.431 170 P HA -0.116 nan 4.420 nan 0.000 0.266 170 P C -0.678 176.626 177.300 0.006 0.000 1.193 170 P CA 0.688 63.795 63.100 0.012 0.000 0.770 170 P CB 0.353 32.040 31.700 -0.022 0.000 0.836 171 E N -1.678 118.526 120.200 0.007 0.000 3.628 171 E HA -0.196 4.154 4.350 -0.000 0.000 0.309 171 E C -0.149 176.460 176.600 0.015 0.000 0.839 171 E CA 0.544 56.950 56.400 0.010 0.000 1.123 171 E CB -1.475 28.227 29.700 0.003 0.000 1.568 171 E HN 0.546 nan 8.360 nan 0.000 0.440 172 M N 0.342 119.954 119.600 0.020 0.000 2.423 172 M HA 0.457 4.937 4.480 -0.000 0.000 0.335 172 M C 0.014 176.328 176.300 0.024 0.000 1.177 172 M CA -0.323 54.989 55.300 0.020 0.000 1.038 172 M CB 2.087 34.699 32.600 0.020 0.000 1.641 172 M HN -0.010 nan 8.290 nan 0.000 0.455 173 S N 0.447 116.159 115.700 0.021 0.000 2.564 173 S HA 0.794 5.264 4.470 -0.000 0.000 0.274 173 S C -1.075 173.537 174.600 0.020 0.000 1.124 173 S CA -0.423 57.792 58.200 0.025 0.000 0.869 173 S CB 2.261 65.478 63.200 0.028 0.000 1.105 173 S HN 0.835 nan 8.310 nan 0.000 0.472 174 T N 1.105 115.672 114.554 0.023 0.000 2.711 174 T HA 0.622 4.972 4.350 -0.000 0.000 0.302 174 T C -1.579 173.137 174.700 0.026 0.000 1.373 174 T CA -0.282 61.828 62.100 0.017 0.000 1.000 174 T CB 1.578 70.449 68.868 0.006 0.000 1.483 174 T HN 0.615 nan 8.240 nan 0.000 0.499 175 T N 2.643 117.208 114.554 0.018 0.000 2.797 175 T HA 0.582 4.932 4.350 -0.000 0.000 0.279 175 T C -0.048 174.665 174.700 0.023 0.000 0.991 175 T CA -0.494 61.621 62.100 0.024 0.000 0.979 175 T CB 0.903 69.773 68.868 0.003 0.000 0.943 175 T HN 0.481 nan 8.240 nan 0.000 0.444 176 M N 2.321 121.952 119.600 0.051 0.000 2.255 176 M HA 0.530 5.010 4.480 -0.000 0.000 0.336 176 M C 0.866 177.177 176.300 0.018 0.000 1.135 176 M CA -0.712 54.616 55.300 0.046 0.000 1.145 176 M CB 0.708 33.373 32.600 0.107 0.000 1.473 176 M HN 0.714 nan 8.290 nan 0.000 0.462 177 A N 1.658 124.481 122.820 0.005 0.000 2.547 177 A HA 0.044 4.364 4.320 -0.000 0.000 0.233 177 A C 0.176 177.751 177.584 -0.014 0.000 1.067 177 A CA -0.268 51.762 52.037 -0.011 0.000 0.763 177 A CB 0.045 19.039 19.000 -0.011 0.000 1.007 177 A HN 0.741 nan 8.150 nan 0.000 0.506 178 E N 0.728 120.903 120.200 -0.040 0.000 2.652 178 E HA 0.160 4.510 4.350 -0.000 0.000 0.255 178 E C 0.219 176.810 176.600 -0.015 0.000 0.952 178 E CA 1.177 57.541 56.400 -0.060 0.000 0.947 178 E CB 0.071 29.733 29.700 -0.063 0.000 0.912 178 E HN 0.734 nan 8.360 nan 0.000 0.489 179 S N 0.804 116.510 115.700 0.011 0.000 2.615 179 S HA 0.574 5.044 4.470 -0.000 0.000 0.269 179 S C -0.489 174.209 174.600 0.163 0.000 1.161 179 S CA -0.975 57.273 58.200 0.081 0.000 0.817 179 S CB 1.481 64.750 63.200 0.114 0.000 1.131 179 S HN 0.453 nan 8.310 nan 0.000 0.467 180 S N -0.086 115.694 115.700 0.133 0.000 2.739 180 S HA 0.655 5.125 4.470 -0.000 0.000 0.306 180 S C 0.846 175.501 174.600 0.092 0.000 1.115 180 S CA -1.136 57.168 58.200 0.173 0.000 0.985 180 S CB 0.443 63.692 63.200 0.081 0.000 1.133 180 S HN 0.660 nan 8.310 nan 0.000 0.541 181 L N 0.202 121.438 121.223 0.022 0.000 2.093 181 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 181 L C 2.064 178.851 176.870 -0.138 0.000 1.085 181 L CA 0.702 55.419 54.840 -0.206 0.000 0.755 181 L CB -0.561 41.190 42.059 -0.513 0.000 0.904 181 L HN 0.566 nan 8.230 nan 0.000 0.435 182 L N -0.171 121.025 121.223 -0.046 0.000 2.191 182 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 182 L C 2.168 178.970 176.870 -0.114 0.000 1.103 182 L CA 1.607 56.388 54.840 -0.098 0.000 0.769 182 L CB -1.256 40.767 42.059 -0.060 0.000 0.908 182 L HN 0.271 nan 8.230 nan 0.000 0.438 183 D N -0.399 119.951 120.400 -0.082 0.000 2.158 183 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 183 D C 2.261 178.512 176.300 -0.081 0.000 0.995 183 D CA 1.104 55.065 54.000 -0.065 0.000 0.846 183 D CB 0.006 40.776 40.800 -0.050 0.000 0.941 183 D HN 0.319 nan 8.370 nan 0.000 0.456 184 L N -0.251 120.854 121.223 -0.197 0.000 2.478 184 L HA 0.073 4.413 4.340 -0.000 0.000 0.223 184 L C 0.991 177.813 176.870 -0.081 0.000 1.140 184 L CA 0.215 54.897 54.840 -0.263 0.000 0.842 184 L CB -0.035 41.688 42.059 -0.561 0.000 0.953 184 L HN -0.074 nan 8.230 nan 0.000 0.452 185 L N -1.181 119.908 121.223 -0.223 0.000 2.313 185 L HA 0.395 4.735 4.340 -0.000 0.000 0.268 185 L C -1.705 175.041 176.870 -0.206 0.000 1.010 185 L CA -2.015 52.597 54.840 -0.381 0.000 0.814 185 L CB 0.951 42.656 42.059 -0.590 0.000 1.304 185 L HN -0.222 nan 8.230 nan 0.000 0.441 186 P HA -0.080 nan 4.420 nan 0.000 0.273 186 P C 0.523 177.759 177.300 -0.107 0.000 1.372 186 P CA 0.153 63.209 63.100 -0.074 0.000 0.736 186 P CB -0.010 31.690 31.700 0.001 0.000 1.539 187 E N -1.077 119.125 120.200 0.003 0.000 3.314 187 E HA -0.333 4.017 4.350 -0.000 0.000 0.249 187 E C -0.053 176.583 176.600 0.060 0.000 0.879 187 E CA 1.827 58.245 56.400 0.030 0.000 0.957 187 E CB -1.771 27.944 29.700 0.024 0.000 1.334 187 E HN 0.395 nan 8.360 nan 0.000 0.392 188 K N 0.861 121.297 120.400 0.058 0.000 2.518 188 K HA 0.327 4.647 4.320 -0.000 0.000 0.244 188 K C 0.066 176.758 176.600 0.155 0.000 1.232 188 K CA 0.227 56.575 56.287 0.102 0.000 1.189 188 K CB 0.304 32.851 32.500 0.079 0.000 1.737 188 K HN 0.175 nan 8.250 nan 0.000 0.333 189 R N -0.678 119.997 120.500 0.291 0.000 4.115 189 R HA -0.238 4.102 4.340 -0.000 0.000 0.417 189 R C -0.322 176.041 176.300 0.106 0.000 0.756 189 R CA 1.605 57.824 56.100 0.199 0.000 1.709 189 R CB -1.395 28.890 30.300 -0.026 0.000 2.307 189 R HN 0.540 nan 8.270 nan 0.000 0.451 190 H N -0.425 118.767 119.070 0.203 0.000 2.517 190 H HA 0.487 5.043 4.556 0.000 0.000 0.317 190 H C -0.538 174.804 175.328 0.024 0.000 1.080 190 H CA 0.152 56.180 56.048 -0.034 0.000 1.301 190 H CB 0.756 30.471 29.762 -0.080 0.000 1.425 190 H HN 0.217 nan 8.280 nan 0.000 0.471 191 Y N 0.772 120.947 120.300 -0.208 0.000 2.641 191 Y HA 0.474 5.024 4.550 -0.000 0.000 0.333 191 Y C -2.057 173.536 175.900 -0.511 0.000 1.174 191 Y CA -1.701 56.166 58.100 -0.389 0.000 1.057 191 Y CB 0.501 38.670 38.460 -0.485 0.000 1.322 191 Y HN 0.259 nan 8.280 nan 0.000 0.457 192 F N 1.684 121.681 119.950 0.078 0.000 2.399 192 F HA 0.822 5.349 4.527 -0.000 0.000 0.328 192 F C 0.190 176.078 175.800 0.146 0.000 1.084 192 F CA -0.501 57.535 58.000 0.061 0.000 1.053 192 F CB 1.773 40.791 39.000 0.029 0.000 1.209 192 F HN 0.605 nan 8.300 nan 0.000 0.502 193 R N 2.078 122.784 120.500 0.343 0.000 2.604 193 R HA 0.609 4.949 4.340 -0.000 0.000 0.281 193 R C -2.089 174.413 176.300 0.337 0.000 1.020 193 R CA -0.824 55.442 56.100 0.277 0.000 0.899 193 R CB 1.122 31.548 30.300 0.210 0.000 1.205 193 R HN 0.656 nan 8.270 nan 0.000 0.450 194 Y N 0.968 121.362 120.300 0.156 0.000 2.689 194 Y HA 0.593 5.143 4.550 0.000 0.000 0.333 194 Y C -2.043 173.973 175.900 0.194 0.000 1.208 194 Y CA -1.412 56.773 58.100 0.141 0.000 1.055 194 Y CB 1.175 39.697 38.460 0.105 0.000 1.304 194 Y HN 0.399 nan 8.280 nan 0.000 0.455 195 L N 2.114 123.432 121.223 0.158 0.000 2.295 195 L HA 0.864 5.204 4.340 -0.000 0.000 0.285 195 L C 0.327 177.309 176.870 0.186 0.000 1.035 195 L CA 0.029 54.916 54.840 0.078 0.000 0.806 195 L CB 1.358 43.480 42.059 0.105 0.000 1.214 195 L HN 1.107 nan 8.230 nan 0.000 0.426 196 G N 1.242 110.161 108.800 0.199 0.000 2.899 196 G HA2 0.481 4.441 3.960 -0.000 0.000 0.137 196 G HA3 0.481 4.441 3.960 -0.000 0.000 0.137 196 G C -1.169 173.919 174.900 0.313 0.000 1.198 196 G CA 0.364 45.653 45.100 0.315 0.000 1.126 196 G HN 0.598 nan 8.290 nan 0.000 0.589 197 S N -1.104 114.852 115.700 0.427 0.000 2.704 197 S HA 0.764 5.234 4.470 -0.000 0.000 0.296 197 S C -0.438 174.401 174.600 0.399 0.000 1.138 197 S CA -0.711 57.673 58.200 0.305 0.000 0.875 197 S CB 1.288 64.600 63.200 0.188 0.000 1.151 197 S HN 0.639 nan 8.310 nan 0.000 0.500 198 L N 1.595 122.947 121.223 0.216 0.000 2.461 198 L HA 0.255 4.595 4.340 -0.000 0.000 0.272 198 L C 1.720 178.721 176.870 0.218 0.000 1.197 198 L CA 0.000 54.967 54.840 0.211 0.000 0.836 198 L CB 0.651 42.748 42.059 0.064 0.000 1.105 198 L HN 1.073 nan 8.230 nan 0.000 0.477 199 T N -3.205 111.516 114.554 0.279 0.000 3.144 199 T HA 0.067 4.417 4.350 -0.000 0.000 0.249 199 T C 0.501 175.312 174.700 0.185 0.000 1.089 199 T CA 0.093 62.330 62.100 0.229 0.000 0.989 199 T CB -0.450 68.548 68.868 0.215 0.000 0.992 199 T HN 0.731 nan 8.240 nan 0.000 0.540 200 T N -0.955 113.560 114.554 -0.065 0.000 2.907 200 T HA 0.645 4.995 4.350 -0.000 0.000 0.292 200 T C -3.412 170.820 174.700 -0.781 0.000 1.043 200 T CA -2.470 59.239 62.100 -0.651 0.000 1.003 200 T CB 1.773 70.247 68.868 -0.658 0.000 1.084 200 T HN -0.199 nan 8.240 nan 0.000 0.483 201 P HA 0.102 nan 4.420 nan 0.000 0.265 201 P C 0.994 177.955 177.300 -0.566 0.000 1.187 201 P CA -0.066 62.472 63.100 -0.938 0.000 0.766 201 P CB 0.190 31.114 31.700 -1.294 0.000 0.820 202 T N -1.774 112.601 114.554 -0.298 0.000 3.272 202 T HA 0.064 4.414 4.350 -0.000 0.000 0.250 202 T C 0.426 175.032 174.700 -0.157 0.000 1.082 202 T CA -0.222 61.740 62.100 -0.231 0.000 0.968 202 T CB -1.518 67.275 68.868 -0.125 0.000 1.015 202 T HN 0.537 nan 8.240 nan 0.000 0.563 203 c N 1.564 120.070 118.600 -0.158 0.000 4.356 203 c HA -0.130 4.440 4.570 -0.000 0.000 0.296 203 c C 0.081 174.174 174.090 0.006 0.000 1.424 203 c CA -0.329 55.974 56.329 -0.043 0.000 2.000 203 c CB -2.974 39.532 42.510 -0.006 0.000 1.262 203 c HN 0.638 nan 8.230 nan 0.000 0.789 204 D N 1.251 121.648 120.400 -0.005 0.000 2.455 204 D HA 0.196 4.836 4.640 -0.000 0.000 0.241 204 D C 0.712 177.038 176.300 0.043 0.000 1.138 204 D CA 0.583 54.589 54.000 0.011 0.000 0.877 204 D CB 0.555 41.356 40.800 0.001 0.000 1.187 204 D HN 0.549 nan 8.370 nan 0.000 0.451 205 E N 1.919 122.147 120.200 0.047 0.000 1.979 205 E HA 0.052 4.402 4.350 -0.000 0.000 0.285 205 E C 0.426 177.056 176.600 0.050 0.000 1.188 205 E CA -0.098 56.342 56.400 0.067 0.000 1.214 205 E CB 0.046 29.786 29.700 0.067 0.000 1.210 205 E HN 0.405 nan 8.360 nan 0.000 0.477 206 K N -0.771 119.651 120.400 0.037 0.000 2.761 206 K HA 0.209 4.529 4.320 -0.000 0.000 0.196 206 K C -0.409 176.180 176.600 -0.019 0.000 1.134 206 K CA -0.269 56.028 56.287 0.017 0.000 1.082 206 K CB 0.715 33.224 32.500 0.015 0.000 0.768 206 K HN -0.052 nan 8.250 nan 0.000 0.475 207 V N 1.611 121.495 119.914 -0.050 0.000 2.459 207 V HA 0.275 4.395 4.120 -0.000 0.000 0.295 207 V C -0.355 175.581 176.094 -0.263 0.000 1.029 207 V CA -1.062 61.100 62.300 -0.230 0.000 0.874 207 V CB 1.869 33.446 31.823 -0.411 0.000 0.985 207 V HN 0.182 nan 8.190 nan 0.000 0.438 208 V N 5.778 125.501 119.914 -0.318 0.000 2.364 208 V HA 0.452 4.572 4.120 -0.000 0.000 0.272 208 V C -0.873 174.926 176.094 -0.492 0.000 1.036 208 V CA -0.431 61.689 62.300 -0.299 0.000 0.880 208 V CB 0.687 32.396 31.823 -0.190 0.000 0.991 208 V HN 0.873 nan 8.190 nan 0.000 0.460 209 W N 4.382 125.445 121.300 -0.395 0.000 2.315 209 W HA 0.577 5.237 4.660 0.000 0.000 0.316 209 W C 0.343 176.685 176.519 -0.294 0.000 1.211 209 W CA -0.279 56.801 57.345 -0.441 0.000 1.201 209 W CB 1.575 30.516 29.460 -0.865 0.000 1.184 209 W HN 0.467 nan 8.180 nan 0.000 0.544 210 T N 2.944 117.456 114.554 -0.069 0.000 2.840 210 T HA 0.437 4.787 4.350 -0.000 0.000 0.287 210 T C -0.975 173.577 174.700 -0.247 0.000 0.991 210 T CA -0.657 61.317 62.100 -0.210 0.000 0.964 210 T CB 1.049 69.604 68.868 -0.522 0.000 0.954 210 T HN 0.051 nan 8.240 nan 0.000 0.438 211 V N 4.466 124.284 119.914 -0.160 0.000 2.350 211 V HA 0.448 4.568 4.120 -0.000 0.000 0.285 211 V C -0.414 175.607 176.094 -0.122 0.000 1.014 211 V CA -0.950 61.283 62.300 -0.112 0.000 0.831 211 V CB 0.406 32.210 31.823 -0.032 0.000 1.000 211 V HN 0.801 nan 8.190 nan 0.000 0.433 212 F N 3.482 123.354 119.950 -0.129 0.000 2.471 212 F HA 0.308 4.835 4.527 -0.000 0.000 0.353 212 F C 1.568 177.395 175.800 0.045 0.000 1.113 212 F CA 0.040 57.999 58.000 -0.068 0.000 1.262 212 F CB 0.736 39.574 39.000 -0.271 0.000 1.146 212 F HN 0.448 nan 8.300 nan 0.000 0.578 213 R N 1.236 121.882 120.500 0.243 0.000 2.153 213 R HA -0.055 4.285 4.340 -0.000 0.000 0.218 213 R C 0.202 176.606 176.300 0.174 0.000 1.072 213 R CA 0.577 56.794 56.100 0.195 0.000 0.990 213 R CB 0.050 30.389 30.300 0.065 0.000 0.889 213 R HN 0.633 nan 8.270 nan 0.000 0.452 214 E N 2.070 122.396 120.200 0.210 0.000 2.257 214 E HA 0.153 4.503 4.350 -0.000 0.000 0.278 214 E C -2.359 174.331 176.600 0.150 0.000 1.049 214 E CA -2.636 53.863 56.400 0.164 0.000 0.876 214 E CB 1.134 30.929 29.700 0.160 0.000 1.035 214 E HN 0.103 nan 8.360 nan 0.000 0.419 215 P HA 0.179 nan 4.420 nan 0.000 0.277 215 P C -0.465 176.891 177.300 0.093 0.000 1.240 215 P CA -0.206 62.941 63.100 0.078 0.000 0.798 215 P CB 0.631 32.407 31.700 0.127 0.000 0.979 216 I N 1.989 122.605 120.570 0.076 0.000 2.529 216 I HA 0.075 4.245 4.170 -0.000 0.000 0.284 216 I C 0.906 177.013 176.117 -0.015 0.000 1.082 216 I CA 0.044 61.356 61.300 0.020 0.000 1.406 216 I CB 0.211 38.212 38.000 0.002 0.000 1.405 216 I HN 0.182 nan 8.210 nan 0.000 0.548 217 Q N 6.006 125.785 119.800 -0.035 0.000 2.290 217 Q HA 0.556 4.896 4.340 -0.000 0.000 0.259 217 Q C -1.314 174.614 176.000 -0.121 0.000 0.941 217 Q CA -0.841 54.933 55.803 -0.048 0.000 0.912 217 Q CB 2.313 31.045 28.738 -0.010 0.000 1.244 217 Q HN 0.362 nan 8.270 nan 0.000 0.441 218 L N 1.322 122.461 121.223 -0.140 0.000 2.370 218 L HA 0.298 4.638 4.340 -0.000 0.000 0.266 218 L C -0.180 176.659 176.870 -0.050 0.000 1.002 218 L CA -0.727 54.014 54.840 -0.166 0.000 0.818 218 L CB 1.511 43.392 42.059 -0.297 0.000 1.325 218 L HN 0.596 nan 8.230 nan 0.000 0.418 219 H N 2.516 121.534 119.070 -0.087 0.000 2.848 219 H HA 0.123 4.679 4.556 -0.000 0.000 0.341 219 H C 0.956 176.256 175.328 -0.046 0.000 1.060 219 H CA 0.673 56.692 56.048 -0.049 0.000 1.444 219 H CB 1.033 30.774 29.762 -0.035 0.000 1.446 219 H HN 0.507 nan 8.280 nan 0.000 0.583 220 R N 2.707 123.174 120.500 -0.054 0.000 2.133 220 R HA -0.191 4.149 4.340 -0.000 0.000 0.247 220 R C 1.798 178.218 176.300 0.199 0.000 1.151 220 R CA 2.144 58.276 56.100 0.053 0.000 0.971 220 R CB 0.071 30.356 30.300 -0.025 0.000 0.866 220 R HN 0.737 nan 8.270 nan 0.000 0.447 221 E N -0.208 120.283 120.200 0.485 0.000 2.427 221 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 221 E C 1.860 178.485 176.600 0.041 0.000 1.028 221 E CA 0.405 56.892 56.400 0.145 0.000 0.864 221 E CB 0.241 29.925 29.700 -0.027 0.000 0.813 221 E HN 0.398 nan 8.360 nan 0.000 0.514 222 Q N 0.125 119.969 119.800 0.073 0.000 2.096 222 Q HA -0.074 4.266 4.340 -0.000 0.000 0.197 222 Q C 2.131 178.200 176.000 0.116 0.000 0.964 222 Q CA 0.794 56.625 55.803 0.046 0.000 0.838 222 Q CB 0.113 28.872 28.738 0.034 0.000 0.906 222 Q HN 0.322 nan 8.270 nan 0.000 0.444 223 I N 0.747 121.356 120.570 0.065 0.000 2.163 223 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 223 I C 2.099 178.251 176.117 0.058 0.000 1.085 223 I CA 1.211 62.525 61.300 0.024 0.000 1.347 223 I CB -0.224 37.759 38.000 -0.028 0.000 1.044 223 I HN 0.213 nan 8.210 nan 0.000 0.408 224 L N 0.389 121.638 121.223 0.043 0.000 2.201 224 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 224 L C 2.818 179.679 176.870 -0.014 0.000 1.105 224 L CA 0.944 55.798 54.840 0.022 0.000 0.775 224 L CB -0.701 41.371 42.059 0.021 0.000 0.913 224 L HN 0.254 nan 8.230 nan 0.000 0.440 225 A N 0.129 122.926 122.820 -0.039 0.000 1.986 225 A HA -0.221 4.098 4.320 -0.000 0.000 0.220 225 A C 1.716 179.140 177.584 -0.266 0.000 1.171 225 A CA 1.329 53.273 52.037 -0.155 0.000 0.640 225 A CB -0.887 17.979 19.000 -0.223 0.000 0.811 225 A HN 0.365 nan 8.150 nan 0.000 0.451 226 F N 0.808 120.517 119.950 -0.401 0.000 2.717 226 F HA -0.108 4.419 4.527 -0.000 0.000 0.296 226 F C 1.706 177.284 175.800 -0.370 0.000 1.268 226 F CA 1.010 58.608 58.000 -0.671 0.000 1.466 226 F CB -1.092 36.954 39.000 -1.591 0.000 1.120 226 F HN 0.398 nan 8.300 nan 0.000 0.596 227 Q N -0.518 119.225 119.800 -0.095 0.000 1.834 227 Q HA -0.421 3.919 4.340 -0.000 0.000 0.170 227 Q C 1.655 177.551 176.000 -0.173 0.000 0.904 227 Q CA 2.476 58.209 55.803 -0.116 0.000 1.535 227 Q CB -0.726 27.967 28.738 -0.075 0.000 1.837 227 Q HN 0.498 nan 8.270 nan 0.000 0.639 228 K N -0.646 119.634 120.400 -0.199 0.000 2.354 228 K HA 0.243 4.563 4.320 -0.000 0.000 0.194 228 K C 0.081 176.579 176.600 -0.169 0.000 1.045 228 K CA 0.066 56.254 56.287 -0.165 0.000 1.026 228 K CB 0.652 33.041 32.500 -0.186 0.000 0.866 228 K HN 0.057 nan 8.250 nan 0.000 0.530 229 L N 0.558 121.629 121.223 -0.254 0.000 2.334 229 L HA 0.455 4.795 4.340 -0.000 0.000 0.273 229 L C -0.915 175.718 176.870 -0.394 0.000 1.013 229 L CA -1.204 53.541 54.840 -0.158 0.000 0.816 229 L CB 1.063 43.123 42.059 0.002 0.000 1.278 229 L HN -0.114 nan 8.230 nan 0.000 0.431 230 Y N -0.577 119.731 120.300 0.013 0.000 2.536 230 Y HA 0.289 4.839 4.550 -0.000 0.000 0.347 230 Y C 0.128 176.037 175.900 0.013 0.000 1.000 230 Y CA -0.512 57.601 58.100 0.021 0.000 1.051 230 Y CB 1.448 39.936 38.460 0.047 0.000 1.259 230 Y HN 0.321 nan 8.280 nan 0.000 0.468 231 Y N 0.182 120.595 120.300 0.187 0.000 2.373 231 Y HA -0.087 4.463 4.550 -0.000 0.000 0.293 231 Y C 0.508 176.436 175.900 0.047 0.000 1.129 231 Y CA 0.870 59.024 58.100 0.090 0.000 1.226 231 Y CB 0.139 38.643 38.460 0.073 0.000 1.000 231 Y HN 0.527 nan 8.280 nan 0.000 0.549 232 D N -1.092 119.463 120.400 0.259 0.000 2.433 232 D HA 0.262 4.902 4.640 -0.000 0.000 0.236 232 D C -0.700 175.637 176.300 0.060 0.000 1.026 232 D CA -0.819 53.253 54.000 0.121 0.000 0.884 232 D CB 1.687 42.544 40.800 0.096 0.000 1.384 232 D HN -0.075 nan 8.370 nan 0.000 0.477 237 Q N 0.287 119.981 119.800 -0.177 0.000 2.452 237 Q HA -0.229 4.111 4.340 -0.000 0.000 0.318 237 Q C 0.341 176.199 176.000 -0.236 0.000 1.386 237 Q CA 1.251 56.779 55.803 -0.459 0.000 0.872 237 Q CB -1.534 26.748 28.738 -0.761 0.000 1.151 237 Q HN 0.547 nan 8.270 nan 0.000 0.417 238 T N -5.596 108.978 114.554 0.034 0.000 2.975 238 T HA 0.343 4.693 4.350 -0.000 0.000 0.257 238 T C 0.386 175.219 174.700 0.222 0.000 1.003 238 T CA 0.267 62.431 62.100 0.105 0.000 0.932 238 T CB 0.771 69.675 68.868 0.059 0.000 1.087 238 T HN 0.056 nan 8.240 nan 0.000 0.512 239 V N 2.481 122.588 119.914 0.323 0.000 2.409 239 V HA 0.465 4.585 4.120 -0.000 0.000 0.290 239 V C -0.098 176.227 176.094 0.385 0.000 1.017 239 V CA -0.998 61.497 62.300 0.324 0.000 0.841 239 V CB 1.403 33.402 31.823 0.294 0.000 1.003 239 V HN 0.353 nan 8.190 nan 0.000 0.426 240 S N 5.178 121.003 115.700 0.209 0.000 2.558 240 S HA 0.222 4.692 4.470 -0.000 0.000 0.288 240 S C 0.087 174.644 174.600 -0.071 0.000 1.318 240 S CA -0.035 58.102 58.200 -0.104 0.000 1.056 240 S CB 0.384 63.511 63.200 -0.121 0.000 0.853 240 S HN 0.772 nan 8.310 nan 0.000 0.505 241 M N 4.540 123.984 119.600 -0.259 0.000 2.143 241 M HA 0.258 4.738 4.480 -0.000 0.000 0.348 241 M C -0.314 175.886 176.300 -0.166 0.000 1.375 241 M CA 0.283 55.241 55.300 -0.570 0.000 1.124 241 M CB -0.385 31.939 32.600 -0.461 0.000 1.669 241 M HN 0.793 nan 8.290 nan 0.000 0.469 242 K N 2.873 123.101 120.400 -0.288 0.000 2.735 242 K HA 0.257 4.577 4.320 -0.000 0.000 0.295 242 K C -1.080 175.397 176.600 -0.206 0.000 1.052 242 K CA -0.853 55.278 56.287 -0.261 0.000 0.853 242 K CB 0.565 33.103 32.500 0.063 0.000 1.535 242 K HN 0.567 nan 8.250 nan 0.000 0.383 243 D N 0.956 121.201 120.400 -0.259 0.000 2.811 243 D HA -0.153 4.487 4.640 -0.000 0.000 0.231 243 D C -0.581 175.529 176.300 -0.316 0.000 1.157 243 D CA 1.404 55.289 54.000 -0.192 0.000 0.716 243 D CB -1.212 39.555 40.800 -0.056 0.000 1.077 243 D HN 0.695 nan 8.370 nan 0.000 0.428 244 N N -0.048 118.304 118.700 -0.580 0.000 3.103 244 N HA 0.174 4.914 4.740 -0.000 0.000 0.305 244 N C -0.571 174.408 175.510 -0.884 0.000 1.232 244 N CA -0.079 52.303 53.050 -1.114 0.000 1.190 244 N CB 0.513 38.573 38.487 -0.711 0.000 1.461 244 N HN 0.030 nan 8.380 nan 0.000 0.538 245 V N 0.698 120.245 119.914 -0.612 0.000 2.577 245 V HA 0.344 4.464 4.120 -0.000 0.000 0.303 245 V C 0.174 176.371 176.094 0.172 0.000 1.042 245 V CA -1.027 61.220 62.300 -0.089 0.000 0.872 245 V CB 2.148 33.928 31.823 -0.071 0.000 0.998 245 V HN 0.468 nan 8.190 nan 0.000 0.423 246 R N 5.750 126.397 120.500 0.246 0.000 2.340 246 R HA 0.396 4.736 4.340 -0.000 0.000 0.300 246 R C -2.354 173.934 176.300 -0.020 0.000 1.069 246 R CA -1.396 54.784 56.100 0.134 0.000 0.984 246 R CB 1.220 31.610 30.300 0.151 0.000 1.003 246 R HN 0.419 nan 8.270 nan 0.000 0.459 247 P HA -0.051 nan 4.420 nan 0.000 0.270 247 P C -0.465 176.781 177.300 -0.089 0.000 1.227 247 P CA 0.063 63.115 63.100 -0.080 0.000 0.788 247 P CB 0.460 32.091 31.700 -0.115 0.000 0.926 248 L N 1.486 122.669 121.223 -0.066 0.000 2.439 248 L HA 0.127 4.467 4.340 -0.000 0.000 0.269 248 L C 1.090 177.901 176.870 -0.098 0.000 1.179 248 L CA -0.041 54.741 54.840 -0.096 0.000 0.828 248 L CB 0.039 42.055 42.059 -0.072 0.000 1.106 248 L HN 0.280 nan 8.230 nan 0.000 0.467 249 Q N 1.893 121.623 119.800 -0.116 0.000 2.297 249 Q HA 0.360 4.700 4.340 -0.000 0.000 0.268 249 Q C -0.949 174.995 176.000 -0.092 0.000 1.045 249 Q CA -0.938 54.812 55.803 -0.088 0.000 0.861 249 Q CB 1.965 30.661 28.738 -0.070 0.000 1.344 249 Q HN 0.393 nan 8.270 nan 0.000 0.452 250 Q N 1.432 121.192 119.800 -0.067 0.000 2.286 250 Q HA 0.075 4.415 4.340 -0.000 0.000 0.257 250 Q C 0.992 176.954 176.000 -0.063 0.000 0.941 250 Q CA -0.251 55.512 55.803 -0.066 0.000 0.912 250 Q CB 1.058 29.768 28.738 -0.046 0.000 1.192 250 Q HN 0.492 nan 8.270 nan 0.000 0.410 251 L N 2.891 124.063 121.223 -0.085 0.000 2.043 251 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 251 L C 1.344 178.198 176.870 -0.027 0.000 1.075 251 L CA 2.590 57.384 54.840 -0.076 0.000 0.752 251 L CB -1.066 40.935 42.059 -0.097 0.000 0.891 251 L HN 1.055 nan 8.230 nan 0.000 0.432 252 G N -1.224 107.561 108.800 -0.025 0.000 2.596 252 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.304 252 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.304 252 G C 0.727 175.625 174.900 -0.003 0.000 1.189 252 G CA 0.461 45.556 45.100 -0.009 0.000 0.986 252 G HN 0.434 nan 8.290 nan 0.000 0.548 253 Q N 1.044 120.850 119.800 0.010 0.000 2.482 253 Q HA 0.124 4.464 4.340 -0.000 0.000 0.209 253 Q C 1.369 177.381 176.000 0.021 0.000 0.961 253 Q CA 0.398 56.210 55.803 0.014 0.000 0.945 253 Q CB 0.261 29.011 28.738 0.019 0.000 1.012 253 Q HN 0.502 nan 8.270 nan 0.000 0.515 254 R N 1.315 121.830 120.500 0.025 0.000 2.528 254 R HA 0.290 4.630 4.340 -0.000 0.000 0.271 254 R C 0.367 176.682 176.300 0.025 0.000 1.056 254 R CA 0.139 56.266 56.100 0.044 0.000 1.117 254 R CB 0.911 31.256 30.300 0.074 0.000 1.085 254 R HN 0.032 nan 8.270 nan 0.000 0.530 255 T N -2.209 112.372 114.554 0.045 0.000 2.930 255 T HA 0.547 4.897 4.350 -0.000 0.000 0.290 255 T C -0.456 174.283 174.700 0.065 0.000 1.052 255 T CA -0.782 61.337 62.100 0.032 0.000 1.017 255 T CB 1.602 70.488 68.868 0.029 0.000 1.137 255 T HN 0.161 nan 8.240 nan 0.000 0.511 256 V N 3.154 123.092 119.914 0.041 0.000 2.547 256 V HA 0.649 4.769 4.120 -0.000 0.000 0.299 256 V C 0.268 176.429 176.094 0.111 0.000 1.040 256 V CA -0.909 61.446 62.300 0.091 0.000 0.913 256 V CB 1.119 32.941 31.823 -0.002 0.000 0.992 256 V HN 0.986 nan 8.190 nan 0.000 0.449 257 I N 1.737 122.397 120.570 0.150 0.000 3.108 257 I HA 0.876 5.046 4.170 -0.000 0.000 0.312 257 I C -0.783 175.403 176.117 0.116 0.000 1.095 257 I CA -1.054 60.309 61.300 0.105 0.000 1.000 257 I CB 2.415 40.450 38.000 0.058 0.000 1.229 257 I HN 0.741 nan 8.210 nan 0.000 0.454 258 K N 1.137 121.538 120.400 0.001 0.000 2.532 258 K HA 0.557 4.877 4.320 -0.000 0.000 0.265 258 K C -0.823 175.596 176.600 -0.301 0.000 0.948 258 K CA -0.599 55.593 56.287 -0.158 0.000 0.842 258 K CB 1.998 34.420 32.500 -0.130 0.000 1.392 258 K HN 0.864 nan 8.250 nan 0.000 0.436 259 S N 0.000 115.351 115.700 -0.582 0.000 2.498 259 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 259 S CA 0.000 57.840 58.200 -0.600 0.000 1.107 259 S CB 0.000 62.551 63.200 -1.081 0.000 0.593 259 S HN 0.000 nan 8.310 nan 0.000 0.517