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 1jxp_1_A DATA FIRST_RESID 3 DATA SEQUENCE ITAYSQQTRG LLGCIITSLT GRDKNQVEGE VQVVSTATQS FLATCVNGVC DATA SEQUENCE WTVYHGAGSK TLAGPKGPIT QMYTNVDQDL VGWQAPPGAR SLTPCTCGSS DATA SEQUENCE DLYLVTRHAD VIPVRRRGDS RGSLLSPRPV SYLKGSSGGP LLCPSGHAVG DATA SEQUENCE IFRAAVCTRG VAKAVDFVPV ESMETTM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.105 176.117 -0.019 0.000 1.063 3 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 3 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 4 T N 0.974 115.538 114.554 0.018 0.000 2.937 4 T HA 0.996 5.346 4.350 -0.000 0.000 0.283 4 T C -0.266 174.473 174.700 0.066 0.000 1.012 4 T CA -0.285 61.840 62.100 0.042 0.000 0.997 4 T CB 2.006 70.916 68.868 0.071 0.000 1.136 4 T HN 0.548 nan 8.240 nan 0.000 0.551 5 A N 0.953 123.830 122.820 0.095 0.000 2.577 5 A HA 0.678 4.998 4.320 -0.000 0.000 0.297 5 A C -1.976 175.686 177.584 0.130 0.000 1.060 5 A CA -1.114 50.954 52.037 0.052 0.000 0.697 5 A CB 0.925 19.929 19.000 0.007 0.000 1.281 5 A HN 0.943 nan 8.150 nan 0.000 0.402 6 Y N 0.140 120.455 120.300 0.025 0.000 2.492 6 Y HA 0.787 5.337 4.550 -0.000 0.000 0.346 6 Y C 0.288 176.206 175.900 0.030 0.000 0.997 6 Y CA -0.667 57.449 58.100 0.027 0.000 1.025 6 Y CB 1.006 39.477 38.460 0.019 0.000 1.263 6 Y HN 1.002 nan 8.280 nan 0.000 0.454 7 S N 2.164 117.947 115.700 0.139 0.000 2.608 7 S HA 0.472 4.942 4.470 -0.000 0.000 0.261 7 S C -0.517 174.146 174.600 0.105 0.000 1.314 7 S CA -0.477 57.766 58.200 0.072 0.000 0.992 7 S CB 1.473 64.737 63.200 0.105 0.000 0.935 7 S HN 0.917 nan 8.310 nan 0.000 0.564 8 Q N 0.395 120.224 119.800 0.049 0.000 2.364 8 Q HA 0.202 4.542 4.340 -0.000 0.000 0.251 8 Q C -1.813 174.201 176.000 0.023 0.000 0.927 8 Q CA -0.259 55.581 55.803 0.062 0.000 0.924 8 Q CB 1.426 30.196 28.738 0.053 0.000 1.419 8 Q HN 0.870 nan 8.270 nan 0.000 0.427 9 Q N 1.079 120.894 119.800 0.026 0.000 2.235 9 Q HA 0.356 4.696 4.340 -0.000 0.000 0.250 9 Q C 0.447 176.447 176.000 -0.001 0.000 0.909 9 Q CA 0.184 55.990 55.803 0.006 0.000 0.910 9 Q CB 1.604 30.347 28.738 0.009 0.000 1.223 9 Q HN 0.791 nan 8.270 nan 0.000 0.432 10 T N -1.365 113.180 114.554 -0.016 0.000 3.004 10 T HA 0.335 4.685 4.350 -0.000 0.000 0.266 10 T C 0.373 175.058 174.700 -0.024 0.000 0.986 10 T CA -0.294 61.794 62.100 -0.019 0.000 0.902 10 T CB 0.614 69.465 68.868 -0.029 0.000 1.118 10 T HN 0.426 nan 8.240 nan 0.000 0.522 11 R N -0.661 119.824 120.500 -0.026 0.000 2.664 11 R HA 0.575 4.915 4.340 -0.000 0.000 0.266 11 R C -0.784 175.501 176.300 -0.025 0.000 1.046 11 R CA -0.592 55.491 56.100 -0.028 0.000 0.885 11 R CB 1.790 32.065 30.300 -0.041 0.000 1.254 11 R HN 0.286 nan 8.270 nan 0.000 0.465 12 G N 0.820 109.607 108.800 -0.021 0.000 2.613 12 G HA2 0.303 4.263 3.960 -0.000 0.000 0.303 12 G HA3 0.303 4.263 3.960 -0.000 0.000 0.303 12 G C 0.364 175.251 174.900 -0.021 0.000 1.312 12 G CA -0.610 44.479 45.100 -0.017 0.000 1.036 12 G HN 0.455 nan 8.290 nan 0.000 0.513 13 L N -0.258 120.955 121.223 -0.017 0.000 2.013 13 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 13 L C 2.624 179.482 176.870 -0.019 0.000 1.073 13 L CA 1.553 56.383 54.840 -0.017 0.000 0.753 13 L CB -0.479 41.574 42.059 -0.011 0.000 0.890 13 L HN 0.499 nan 8.230 nan 0.000 0.432 14 L N -0.957 120.256 121.223 -0.016 0.000 2.081 14 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 14 L C 2.266 179.124 176.870 -0.021 0.000 1.080 14 L CA 1.755 56.585 54.840 -0.016 0.000 0.754 14 L CB -1.120 40.931 42.059 -0.014 0.000 0.893 14 L HN 0.542 nan 8.230 nan 0.000 0.433 15 G N -0.873 107.913 108.800 -0.024 0.000 2.414 15 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.215 15 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.215 15 G C 1.877 176.754 174.900 -0.039 0.000 1.188 15 G CA 0.749 45.830 45.100 -0.031 0.000 0.783 15 G HN 0.576 nan 8.290 nan 0.000 0.537 16 C N 0.802 120.077 119.300 -0.042 0.000 2.413 16 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 16 C C 2.852 177.817 174.990 -0.041 0.000 1.228 16 C CA 1.142 60.130 59.018 -0.050 0.000 1.731 16 C CB -1.229 26.480 27.740 -0.051 0.000 2.042 16 C HN 0.452 nan 8.230 nan 0.000 0.468 17 I N 0.721 121.273 120.570 -0.030 0.000 2.091 17 I HA -0.208 3.962 4.170 -0.000 0.000 0.239 17 I C 2.500 178.602 176.117 -0.025 0.000 1.061 17 I CA 2.075 63.361 61.300 -0.024 0.000 1.317 17 I CB -0.555 37.434 38.000 -0.017 0.000 1.031 17 I HN 0.274 nan 8.210 nan 0.000 0.401 18 I N 0.372 120.927 120.570 -0.026 0.000 2.394 18 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 18 I C 2.384 178.481 176.117 -0.032 0.000 1.136 18 I CA 1.660 62.945 61.300 -0.025 0.000 1.425 18 I CB -0.599 37.387 38.000 -0.023 0.000 1.079 18 I HN 0.161 nan 8.210 nan 0.000 0.425 19 T N -0.747 113.783 114.554 -0.040 0.000 3.055 19 T HA -0.047 4.302 4.350 -0.000 0.000 0.265 19 T C 1.931 176.597 174.700 -0.058 0.000 1.111 19 T CA 1.187 63.256 62.100 -0.052 0.000 1.118 19 T CB -0.204 68.627 68.868 -0.062 0.000 0.909 19 T HN 0.494 nan 8.240 nan 0.000 0.501 20 S N 0.827 116.498 115.700 -0.049 0.000 2.458 20 S HA 0.203 4.673 4.470 -0.000 0.000 0.223 20 S C 1.932 176.512 174.600 -0.033 0.000 1.019 20 S CA -0.008 58.164 58.200 -0.046 0.000 0.937 20 S CB -0.423 62.754 63.200 -0.038 0.000 0.788 20 S HN 0.369 nan 8.310 nan 0.000 0.511 21 L N 1.938 123.145 121.223 -0.028 0.000 2.049 21 L HA 0.008 4.348 4.340 -0.000 0.000 0.203 21 L C 3.090 179.947 176.870 -0.022 0.000 1.074 21 L CA 1.634 56.462 54.840 -0.020 0.000 0.749 21 L CB -1.058 40.991 42.059 -0.017 0.000 0.907 21 L HN 0.545 nan 8.230 nan 0.000 0.439 22 T N -3.264 111.274 114.554 -0.026 0.000 3.113 22 T HA 0.088 4.438 4.350 -0.000 0.000 0.256 22 T C 1.613 176.293 174.700 -0.033 0.000 1.131 22 T CA 0.555 62.640 62.100 -0.026 0.000 1.074 22 T CB 0.096 68.948 68.868 -0.027 0.000 0.944 22 T HN 0.512 nan 8.240 nan 0.000 0.516 23 G N 1.736 110.511 108.800 -0.041 0.000 2.238 23 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.270 23 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.270 23 G C 0.229 175.091 174.900 -0.063 0.000 0.977 23 G CA 0.605 45.673 45.100 -0.053 0.000 0.639 23 G HN 0.869 nan 8.290 nan 0.000 0.544 24 R N 0.675 121.143 120.500 -0.054 0.000 2.265 24 R HA 0.483 4.823 4.340 -0.000 0.000 0.319 24 R C -1.509 174.755 176.300 -0.060 0.000 1.006 24 R CA -0.525 55.542 56.100 -0.054 0.000 0.880 24 R CB 0.680 30.956 30.300 -0.040 0.000 1.077 24 R HN 0.059 nan 8.270 nan 0.000 0.454 25 D N 3.977 124.335 120.400 -0.069 0.000 2.446 25 D HA 0.145 4.785 4.640 -0.000 0.000 0.251 25 D C -0.101 176.164 176.300 -0.058 0.000 1.137 25 D CA -0.366 53.591 54.000 -0.071 0.000 0.890 25 D CB 1.292 42.034 40.800 -0.097 0.000 1.071 25 D HN 0.511 nan 8.370 nan 0.000 0.528 26 K N 1.780 122.152 120.400 -0.046 0.000 2.525 26 K HA 0.068 4.388 4.320 -0.000 0.000 0.192 26 K C 0.339 176.918 176.600 -0.035 0.000 1.029 26 K CA 0.057 56.322 56.287 -0.036 0.000 1.029 26 K CB 0.050 32.532 32.500 -0.029 0.000 0.814 26 K HN 0.395 nan 8.250 nan 0.000 0.503 27 N N 3.122 121.796 118.700 -0.042 0.000 2.497 27 N HA -0.033 4.707 4.740 -0.000 0.000 0.268 27 N C -0.168 175.319 175.510 -0.038 0.000 1.171 27 N CA -0.271 52.756 53.050 -0.039 0.000 0.948 27 N CB 0.635 39.095 38.487 -0.045 0.000 1.069 27 N HN 0.110 nan 8.380 nan 0.000 0.460 28 Q N 1.392 121.175 119.800 -0.028 0.000 2.286 28 Q HA 0.056 4.396 4.340 -0.000 0.000 0.290 28 Q C -0.486 175.499 176.000 -0.026 0.000 1.049 28 Q CA 0.112 55.902 55.803 -0.022 0.000 0.923 28 Q CB 0.344 29.074 28.738 -0.013 0.000 1.183 28 Q HN 0.177 nan 8.270 nan 0.000 0.383 29 V N 3.027 122.926 119.914 -0.025 0.000 2.406 29 V HA 0.333 4.453 4.120 -0.000 0.000 0.272 29 V C 0.106 176.191 176.094 -0.015 0.000 1.043 29 V CA -0.295 61.990 62.300 -0.026 0.000 0.915 29 V CB 0.582 32.389 31.823 -0.026 0.000 0.988 29 V HN 0.808 nan 8.190 nan 0.000 0.466 30 E N 2.266 122.455 120.200 -0.018 0.000 2.383 30 E HA 0.727 5.077 4.350 -0.000 0.000 0.275 30 E C 0.283 176.870 176.600 -0.022 0.000 0.918 30 E CA 0.114 56.507 56.400 -0.012 0.000 0.764 30 E CB 2.465 32.160 29.700 -0.008 0.000 1.252 30 E HN 0.923 nan 8.360 nan 0.000 0.449 31 G N 1.437 110.226 108.800 -0.019 0.000 2.456 31 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.204 31 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.204 31 G C -0.025 174.872 174.900 -0.005 0.000 1.193 31 G CA 0.422 45.502 45.100 -0.033 0.000 1.220 31 G HN 0.558 nan 8.290 nan 0.000 0.565 32 E N -2.483 117.719 120.200 0.003 0.000 2.628 32 E HA 0.246 4.596 4.350 -0.000 0.000 0.275 32 E C 0.081 176.709 176.600 0.046 0.000 1.118 32 E CA 0.501 56.922 56.400 0.036 0.000 1.989 32 E CB 0.573 30.297 29.700 0.040 0.000 2.738 32 E HN 0.671 nan 8.360 nan 0.000 1.053 33 V N 3.467 123.398 119.914 0.028 0.000 2.465 33 V HA 0.400 4.520 4.120 -0.000 0.000 0.279 33 V C -0.274 175.822 176.094 0.003 0.000 1.045 33 V CA -0.382 61.939 62.300 0.036 0.000 0.938 33 V CB 1.229 33.072 31.823 0.034 0.000 0.986 33 V HN 0.144 nan 8.190 nan 0.000 0.467 34 Q N 2.849 122.653 119.800 0.007 0.000 2.345 34 Q HA 0.584 4.924 4.340 -0.000 0.000 0.268 34 Q C -0.934 175.032 176.000 -0.056 0.000 1.054 34 Q CA -0.720 55.063 55.803 -0.033 0.000 0.835 34 Q CB 2.701 31.415 28.738 -0.041 0.000 1.339 34 Q HN 0.530 nan 8.270 nan 0.000 0.447 35 V N 2.493 122.353 119.914 -0.090 0.000 2.383 35 V HA 0.467 4.587 4.120 -0.000 0.000 0.275 35 V C 0.262 176.238 176.094 -0.197 0.000 1.036 35 V CA -0.566 61.656 62.300 -0.129 0.000 0.889 35 V CB 1.226 32.987 31.823 -0.104 0.000 0.985 35 V HN 0.596 nan 8.190 nan 0.000 0.459 36 V N 2.155 121.870 119.914 -0.332 0.000 3.074 36 V HA 0.988 5.108 4.120 -0.000 0.000 0.314 36 V C -0.398 175.356 176.094 -0.566 0.000 1.117 36 V CA -0.536 61.507 62.300 -0.428 0.000 1.014 36 V CB 2.166 33.710 31.823 -0.465 0.000 1.057 36 V HN 0.770 nan 8.190 nan 0.000 0.438 37 S N 0.388 115.843 115.700 -0.408 0.000 2.550 37 S HA 0.838 5.308 4.470 -0.000 0.000 0.270 37 S C -0.331 174.186 174.600 -0.138 0.000 1.145 37 S CA 0.194 58.223 58.200 -0.286 0.000 0.852 37 S CB 2.035 65.135 63.200 -0.167 0.000 1.119 37 S HN 1.709 nan 8.310 nan 0.000 0.465 38 T N 0.164 114.709 114.554 -0.015 0.000 2.768 38 T HA 0.771 5.121 4.350 -0.000 0.000 0.268 38 T C 1.055 175.771 174.700 0.027 0.000 0.969 38 T CA -0.080 62.046 62.100 0.043 0.000 1.008 38 T CB 0.736 69.684 68.868 0.133 0.000 1.371 38 T HN 0.868 nan 8.240 nan 0.000 0.587 39 A N 0.007 122.846 122.820 0.032 0.000 2.251 39 A HA 0.288 4.608 4.320 -0.000 0.000 0.209 39 A C 1.775 179.378 177.584 0.032 0.000 1.187 39 A CA 1.010 53.060 52.037 0.022 0.000 0.823 39 A CB -0.953 18.056 19.000 0.015 0.000 0.846 39 A HN 1.043 nan 8.150 nan 0.000 0.486 40 T N -3.457 111.129 114.554 0.053 0.000 3.087 40 T HA 0.362 4.711 4.350 -0.000 0.000 0.283 40 T C 0.096 174.843 174.700 0.078 0.000 0.956 40 T CA 0.218 62.351 62.100 0.055 0.000 0.894 40 T CB -0.216 68.679 68.868 0.045 0.000 1.160 40 T HN 0.684 nan 8.240 nan 0.000 0.532 41 Q N -0.646 119.224 119.800 0.116 0.000 2.874 41 Q HA 0.660 5.000 4.340 -0.000 0.000 0.303 41 Q C -1.895 174.223 176.000 0.197 0.000 0.876 41 Q CA -1.007 54.893 55.803 0.162 0.000 0.765 41 Q CB 1.045 29.899 28.738 0.194 0.000 1.478 41 Q HN 0.024 nan 8.270 nan 0.000 0.434 42 S N -0.133 115.694 115.700 0.211 0.000 2.595 42 S HA 0.970 5.440 4.470 -0.000 0.000 0.281 42 S C -1.660 173.052 174.600 0.186 0.000 1.117 42 S CA -0.305 57.911 58.200 0.026 0.000 0.873 42 S CB 1.131 64.304 63.200 -0.044 0.000 1.108 42 S HN 0.669 nan 8.310 nan 0.000 0.477 43 F N 0.134 120.092 119.950 0.013 0.000 3.397 43 F HA 0.647 5.174 4.527 0.000 0.000 0.327 43 F C -1.888 173.925 175.800 0.022 0.000 1.143 43 F CA -1.302 56.712 58.000 0.024 0.000 0.864 43 F CB 0.280 39.298 39.000 0.030 0.000 1.530 43 F HN 0.476 nan 8.300 nan 0.000 0.498 44 L N 0.964 122.307 121.223 0.201 0.000 2.298 44 L HA 0.980 5.320 4.340 -0.000 0.000 0.268 44 L C -0.644 176.351 176.870 0.208 0.000 1.010 44 L CA -1.248 53.655 54.840 0.106 0.000 0.812 44 L CB 1.849 43.986 42.059 0.131 0.000 1.331 44 L HN 0.974 nan 8.230 nan 0.000 0.450 45 A N -0.078 122.830 122.820 0.146 0.000 2.459 45 A HA 0.719 5.039 4.320 -0.000 0.000 0.296 45 A C -0.950 176.739 177.584 0.174 0.000 1.039 45 A CA -0.419 51.741 52.037 0.205 0.000 0.698 45 A CB 1.607 20.720 19.000 0.189 0.000 1.261 45 A HN 0.557 nan 8.150 nan 0.000 0.405 46 T N 0.912 115.604 114.554 0.230 0.000 2.797 46 T HA 0.382 4.732 4.350 -0.000 0.000 0.279 46 T C -0.414 174.451 174.700 0.275 0.000 0.991 46 T CA -0.302 61.929 62.100 0.218 0.000 0.979 46 T CB 1.141 70.144 68.868 0.224 0.000 0.943 46 T HN 0.797 nan 8.240 nan 0.000 0.444 47 C N 5.249 124.674 119.300 0.208 0.000 2.256 47 C HA 0.617 5.077 4.460 -0.000 0.000 0.333 47 C C -0.118 175.031 174.990 0.264 0.000 1.183 47 C CA -0.277 58.868 59.018 0.212 0.000 1.692 47 C CB -2.207 25.607 27.740 0.123 0.000 2.274 47 C HN 0.711 nan 8.230 nan 0.000 0.509 48 V N 7.199 127.374 119.914 0.436 0.000 2.540 48 V HA 0.523 4.643 4.120 -0.000 0.000 0.302 48 V C 0.035 176.338 176.094 0.349 0.000 1.035 48 V CA -0.698 61.800 62.300 0.330 0.000 0.873 48 V CB 1.634 33.579 31.823 0.203 0.000 0.992 48 V HN 0.857 nan 8.190 nan 0.000 0.428 49 N N 3.134 121.951 118.700 0.194 0.000 2.735 49 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 49 N C 1.148 176.776 175.510 0.196 0.000 1.083 49 N CA 1.713 54.861 53.050 0.164 0.000 0.703 49 N CB -1.245 37.329 38.487 0.145 0.000 1.005 49 N HN 1.742 nan 8.380 nan 0.000 0.550 50 G N -3.067 105.838 108.800 0.174 0.000 2.162 50 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 50 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 50 G C -0.065 174.930 174.900 0.158 0.000 0.976 50 G CA 0.484 45.671 45.100 0.145 0.000 0.655 50 G HN 0.648 nan 8.290 nan 0.000 0.533 51 V N -0.016 120.030 119.914 0.221 0.000 2.656 51 V HA 0.496 4.616 4.120 -0.000 0.000 0.307 51 V C 0.578 176.556 176.094 -0.193 0.000 1.051 51 V CA -0.880 61.449 62.300 0.047 0.000 0.893 51 V CB 1.976 33.856 31.823 0.095 0.000 0.999 51 V HN 0.318 nan 8.190 nan 0.000 0.426 52 C N 4.518 123.671 119.300 -0.245 0.000 2.416 52 C HA 0.370 4.830 4.460 -0.000 0.000 0.355 52 C C -0.119 174.651 174.990 -0.366 0.000 1.211 52 C CA -0.812 58.137 59.018 -0.115 0.000 1.699 52 C CB -1.318 26.516 27.740 0.157 0.000 2.310 52 C HN 0.811 nan 8.230 nan 0.000 0.539 53 W N 2.474 123.884 121.300 0.183 0.000 2.438 53 W HA 0.613 5.273 4.660 -0.000 0.000 0.324 53 W C 0.628 177.240 176.519 0.155 0.000 1.119 53 W CA -0.083 57.332 57.345 0.117 0.000 1.221 53 W CB 0.988 30.488 29.460 0.067 0.000 1.253 53 W HN 0.545 nan 8.180 nan 0.000 0.555 54 T N 0.266 114.971 114.554 0.251 0.000 2.718 54 T HA 0.420 4.770 4.350 -0.000 0.000 0.306 54 T C -1.120 173.611 174.700 0.052 0.000 1.485 54 T CA -0.821 61.414 62.100 0.226 0.000 0.997 54 T CB 0.466 69.579 68.868 0.408 0.000 1.504 54 T HN 0.473 nan 8.240 nan 0.000 0.497 55 V N 2.690 122.524 119.914 -0.134 0.000 2.637 55 V HA 0.381 4.501 4.120 -0.000 0.000 0.296 55 V C 1.059 176.933 176.094 -0.367 0.000 1.046 55 V CA -0.209 61.862 62.300 -0.383 0.000 1.066 55 V CB 0.313 31.545 31.823 -0.984 0.000 0.968 55 V HN 0.930 nan 8.190 nan 0.000 0.483 56 Y N 4.051 124.178 120.300 -0.288 0.000 2.373 56 Y HA -0.137 4.413 4.550 -0.000 0.000 0.293 56 Y C 2.465 178.254 175.900 -0.186 0.000 1.129 56 Y CA 2.108 60.094 58.100 -0.189 0.000 1.226 56 Y CB -0.248 38.151 38.460 -0.103 0.000 1.000 56 Y HN 0.937 nan 8.280 nan 0.000 0.549 57 H N -2.877 116.108 119.070 -0.143 0.000 2.423 57 H HA 0.011 4.567 4.556 -0.000 0.000 0.297 57 H C 2.097 177.197 175.328 -0.379 0.000 1.075 57 H CA 1.153 57.076 56.048 -0.208 0.000 1.342 57 H CB -0.540 29.143 29.762 -0.130 0.000 1.395 57 H HN 0.403 nan 8.280 nan 0.000 0.530 58 G N 0.518 108.890 108.800 -0.714 0.000 2.437 58 G HA2 0.075 4.035 3.960 -0.000 0.000 0.212 58 G HA3 0.075 4.035 3.960 -0.000 0.000 0.212 58 G C 1.924 176.469 174.900 -0.591 0.000 1.174 58 G CA 0.698 45.171 45.100 -1.045 0.000 0.811 58 G HN 0.573 nan 8.290 nan 0.000 0.537 59 A N 0.084 122.626 122.820 -0.463 0.000 1.872 59 A HA 0.466 4.786 4.320 -0.000 0.000 0.214 59 A C 1.973 179.433 177.584 -0.207 0.000 1.187 59 A CA 1.866 53.883 52.037 -0.034 0.000 0.614 59 A CB -1.038 18.040 19.000 0.130 0.000 0.826 59 A HN 1.799 nan 8.150 nan 0.000 0.442 60 G N -1.199 107.207 108.800 -0.657 0.000 2.562 60 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.250 60 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.250 60 G C 0.678 175.310 174.900 -0.446 0.000 1.269 60 G CA 0.755 45.294 45.100 -0.935 0.000 0.919 60 G HN 1.304 nan 8.290 nan 0.000 0.574 61 S N 0.298 115.922 115.700 -0.127 0.000 2.631 61 S HA 0.240 4.710 4.470 -0.000 0.000 0.217 61 S C 0.918 175.570 174.600 0.086 0.000 0.958 61 S CA 1.013 59.247 58.200 0.057 0.000 0.920 61 S CB 0.134 63.395 63.200 0.102 0.000 0.776 61 S HN 0.698 nan 8.310 nan 0.000 0.517 62 K N 2.798 123.261 120.400 0.105 0.000 2.397 62 K HA 0.139 4.459 4.320 -0.000 0.000 0.265 62 K C 0.637 177.456 176.600 0.364 0.000 0.982 62 K CA 0.281 56.679 56.287 0.185 0.000 0.931 62 K CB 0.196 32.797 32.500 0.170 0.000 0.943 62 K HN 0.369 nan 8.250 nan 0.000 0.501 63 T N -0.504 114.199 114.554 0.248 0.000 2.874 63 T HA 0.395 4.745 4.350 -0.000 0.000 0.281 63 T C -0.441 174.221 174.700 -0.064 0.000 0.994 63 T CA -1.002 61.233 62.100 0.224 0.000 1.015 63 T CB 0.844 69.756 68.868 0.075 0.000 1.028 63 T HN 0.261 nan 8.240 nan 0.000 0.523 64 L N 1.740 122.690 121.223 -0.455 0.000 2.313 64 L HA 0.696 5.036 4.340 -0.000 0.000 0.283 64 L C 0.227 176.853 176.870 -0.407 0.000 1.013 64 L CA -0.788 53.574 54.840 -0.798 0.000 0.816 64 L CB 0.633 41.748 42.059 -1.574 0.000 1.236 64 L HN 1.009 nan 8.230 nan 0.000 0.419 65 A N 3.568 126.207 122.820 -0.300 0.000 2.540 65 A HA 0.549 4.869 4.320 -0.000 0.000 0.239 65 A C 0.469 177.941 177.584 -0.188 0.000 1.061 65 A CA 0.640 52.563 52.037 -0.190 0.000 0.758 65 A CB -0.520 18.388 19.000 -0.153 0.000 0.991 65 A HN 0.987 nan 8.150 nan 0.000 0.502 66 G N 1.003 109.724 108.800 -0.132 0.000 2.818 66 G HA2 0.649 4.609 3.960 -0.000 0.000 0.286 66 G HA3 0.649 4.609 3.960 -0.000 0.000 0.286 66 G C -1.849 173.006 174.900 -0.075 0.000 1.364 66 G CA -0.789 44.245 45.100 -0.110 0.000 0.938 66 G HN 0.381 nan 8.290 nan 0.000 0.490 67 P HA -0.041 nan 4.420 nan 0.000 0.222 67 P C 0.625 177.904 177.300 -0.036 0.000 1.147 67 P CA 1.211 64.285 63.100 -0.044 0.000 0.790 67 P CB 0.357 32.036 31.700 -0.035 0.000 0.780 68 K N -0.938 119.441 120.400 -0.035 0.000 2.447 68 K HA 0.468 4.788 4.320 -0.000 0.000 0.205 68 K C 0.823 177.406 176.600 -0.029 0.000 1.059 68 K CA 0.183 56.453 56.287 -0.028 0.000 1.065 68 K CB 1.419 33.906 32.500 -0.021 0.000 0.885 68 K HN 0.155 nan 8.250 nan 0.000 0.545 69 G N 2.472 111.249 108.800 -0.038 0.000 2.346 69 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.294 69 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.294 69 G C -3.305 171.566 174.900 -0.048 0.000 1.294 69 G CA -1.174 43.904 45.100 -0.037 0.000 0.962 69 G HN -0.179 nan 8.290 nan 0.000 0.508 70 P HA 0.506 nan 4.420 nan 0.000 0.280 70 P C -0.310 176.973 177.300 -0.029 0.000 1.244 70 P CA -0.062 63.006 63.100 -0.052 0.000 0.784 70 P CB 1.005 32.686 31.700 -0.032 0.000 0.913 71 I N 2.091 122.634 120.570 -0.044 0.000 2.396 71 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 71 I C 1.100 177.320 176.117 0.172 0.000 0.999 71 I CA -0.180 61.139 61.300 0.032 0.000 1.310 71 I CB 0.978 38.984 38.000 0.010 0.000 1.404 71 I HN 0.192 nan 8.210 nan 0.000 0.496 72 T N 5.564 120.212 114.554 0.156 0.000 2.889 72 T HA 0.174 4.524 4.350 -0.000 0.000 0.291 72 T C -0.071 174.736 174.700 0.179 0.000 0.995 72 T CA -0.558 61.641 62.100 0.164 0.000 1.092 72 T CB 0.639 69.543 68.868 0.060 0.000 0.954 72 T HN 0.483 nan 8.240 nan 0.000 0.506 73 Q N 2.228 122.059 119.800 0.053 0.000 2.315 73 Q HA 0.095 4.435 4.340 -0.000 0.000 0.289 73 Q C 1.153 177.030 176.000 -0.205 0.000 1.044 73 Q CA 0.133 55.755 55.803 -0.301 0.000 0.920 73 Q CB 0.481 28.973 28.738 -0.409 0.000 1.214 73 Q HN 0.725 nan 8.270 nan 0.000 0.392 74 M N -0.331 119.093 119.600 -0.294 0.000 2.414 74 M HA 0.224 4.704 4.480 -0.000 0.000 0.251 74 M C -0.841 175.134 176.300 -0.541 0.000 1.116 74 M CA 0.580 55.634 55.300 -0.410 0.000 1.056 74 M CB 0.712 33.008 32.600 -0.507 0.000 1.388 74 M HN 0.333 nan 8.290 nan 0.000 0.487 75 Y N 0.009 120.205 120.300 -0.173 0.000 2.492 75 Y HA 0.736 5.286 4.550 -0.000 0.000 0.346 75 Y C -0.840 174.984 175.900 -0.126 0.000 0.997 75 Y CA -1.126 56.918 58.100 -0.092 0.000 1.025 75 Y CB 2.278 40.736 38.460 -0.003 0.000 1.263 75 Y HN -0.033 nan 8.280 nan 0.000 0.454 76 T N 2.284 116.898 114.554 0.100 0.000 3.193 76 T HA 0.288 4.638 4.350 -0.000 0.000 0.332 76 T C -1.357 173.336 174.700 -0.012 0.000 1.208 76 T CA -1.074 61.037 62.100 0.018 0.000 1.080 76 T CB 1.215 70.075 68.868 -0.013 0.000 1.180 76 T HN 0.655 nan 8.240 nan 0.000 0.469 77 N N 2.368 121.035 118.700 -0.056 0.000 2.675 77 N HA 0.335 5.075 4.740 -0.000 0.000 0.254 77 N C 0.995 176.370 175.510 -0.224 0.000 1.224 77 N CA -0.334 52.654 53.050 -0.103 0.000 0.777 77 N CB 0.823 39.288 38.487 -0.037 0.000 1.256 77 N HN 0.274 nan 8.380 nan 0.000 0.531 78 V N 1.603 121.267 119.914 -0.417 0.000 2.453 78 V HA -0.213 3.907 4.120 -0.000 0.000 0.252 78 V C 1.491 177.400 176.094 -0.309 0.000 1.068 78 V CA 1.774 63.676 62.300 -0.663 0.000 1.070 78 V CB -0.362 31.057 31.823 -0.673 0.000 0.664 78 V HN 0.663 nan 8.190 nan 0.000 0.461 79 D N -0.197 120.092 120.400 -0.185 0.000 2.162 79 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 79 D C 2.139 178.397 176.300 -0.071 0.000 0.964 79 D CA 0.889 54.826 54.000 -0.105 0.000 0.847 79 D CB -0.034 40.715 40.800 -0.085 0.000 0.988 79 D HN 0.672 nan 8.370 nan 0.000 0.480 80 Q N 0.434 120.192 119.800 -0.071 0.000 2.253 80 Q HA 0.044 4.384 4.340 -0.000 0.000 0.210 80 Q C -0.377 175.609 176.000 -0.024 0.000 0.907 80 Q CA 0.116 55.888 55.803 -0.051 0.000 0.948 80 Q CB -0.015 28.686 28.738 -0.062 0.000 1.033 80 Q HN -0.048 nan 8.270 nan 0.000 0.471 81 D N 0.169 120.561 120.400 -0.013 0.000 2.706 81 D HA -0.218 4.422 4.640 -0.000 0.000 0.230 81 D C -1.420 174.910 176.300 0.049 0.000 1.184 81 D CA 0.804 54.835 54.000 0.052 0.000 0.628 81 D CB -0.809 40.046 40.800 0.093 0.000 1.019 81 D HN 0.535 nan 8.370 nan 0.000 0.415 82 L N -0.003 121.256 121.223 0.060 0.000 2.422 82 L HA 0.765 5.105 4.340 -0.000 0.000 0.264 82 L C -1.046 175.898 176.870 0.124 0.000 0.984 82 L CA -0.769 54.131 54.840 0.101 0.000 0.819 82 L CB 2.099 44.228 42.059 0.116 0.000 1.330 82 L HN 0.005 nan 8.230 nan 0.000 0.410 83 V N 0.739 120.698 119.914 0.076 0.000 3.114 83 V HA 1.095 5.215 4.120 -0.000 0.000 0.308 83 V C -0.634 175.251 176.094 -0.348 0.000 1.168 83 V CA 0.178 62.414 62.300 -0.106 0.000 1.015 83 V CB 1.655 33.334 31.823 -0.239 0.000 1.050 83 V HN 1.039 nan 8.190 nan 0.000 0.433 84 G N 1.347 109.781 108.800 -0.611 0.000 2.706 84 G HA2 0.637 4.597 3.960 -0.000 0.000 0.297 84 G HA3 0.637 4.597 3.960 -0.000 0.000 0.297 84 G C -1.798 172.675 174.900 -0.711 0.000 1.403 84 G CA -0.618 43.954 45.100 -0.879 0.000 0.954 84 G HN 0.785 nan 8.290 nan 0.000 0.500 85 W N 0.699 121.828 121.300 -0.285 0.000 2.666 85 W HA 0.437 5.097 4.660 0.000 0.000 0.334 85 W C 0.033 176.442 176.519 -0.184 0.000 1.051 85 W CA -0.932 56.303 57.345 -0.183 0.000 1.224 85 W CB 2.120 31.503 29.460 -0.127 0.000 1.405 85 W HN 0.577 nan 8.180 nan 0.000 0.513 86 Q N 2.050 121.891 119.800 0.069 0.000 2.283 86 Q HA 0.270 4.610 4.340 -0.000 0.000 0.301 86 Q C -0.056 175.981 176.000 0.061 0.000 1.063 86 Q CA 0.384 56.212 55.803 0.040 0.000 0.952 86 Q CB 0.858 29.605 28.738 0.014 0.000 1.166 86 Q HN 0.409 nan 8.270 nan 0.000 0.381 87 A N 7.038 129.889 122.820 0.051 0.000 2.488 87 A HA 0.350 4.670 4.320 -0.000 0.000 0.249 87 A C -2.034 175.564 177.584 0.023 0.000 1.083 87 A CA -1.064 50.997 52.037 0.040 0.000 0.768 87 A CB -0.468 18.563 19.000 0.051 0.000 1.017 87 A HN 0.789 nan 8.150 nan 0.000 0.496 88 P HA 0.151 nan 4.420 nan 0.000 0.265 88 P C -2.649 174.650 177.300 -0.001 0.000 1.193 88 P CA -0.952 62.141 63.100 -0.011 0.000 0.765 88 P CB -0.387 31.291 31.700 -0.037 0.000 0.823 89 P HA 0.077 nan 4.420 nan 0.000 0.256 89 P C 0.781 178.083 177.300 0.003 0.000 1.173 89 P CA 1.364 64.467 63.100 0.006 0.000 0.768 89 P CB -0.386 31.317 31.700 0.004 0.000 0.758 90 G N 2.258 111.063 108.800 0.009 0.000 2.526 90 G HA2 0.143 4.103 3.960 -0.000 0.000 0.225 90 G HA3 0.143 4.103 3.960 -0.000 0.000 0.225 90 G C -0.156 174.748 174.900 0.006 0.000 1.120 90 G CA -0.295 44.809 45.100 0.007 0.000 0.904 90 G HN 0.781 nan 8.290 nan 0.000 0.498 91 A N -0.052 122.776 122.820 0.013 0.000 2.398 91 A HA 0.894 5.214 4.320 -0.000 0.000 0.301 91 A C 0.108 177.709 177.584 0.028 0.000 1.041 91 A CA -0.396 51.649 52.037 0.015 0.000 0.711 91 A CB 1.206 20.213 19.000 0.012 0.000 1.240 91 A HN 0.897 nan 8.150 nan 0.000 0.420 92 R N 1.250 121.767 120.500 0.028 0.000 2.643 92 R HA 0.473 4.813 4.340 -0.000 0.000 0.270 92 R C 0.018 176.351 176.300 0.055 0.000 1.061 92 R CA 0.997 57.120 56.100 0.037 0.000 1.107 92 R CB 0.444 30.762 30.300 0.030 0.000 0.999 92 R HN 0.948 nan 8.270 nan 0.000 0.460 93 S N 3.748 119.487 115.700 0.065 0.000 2.575 93 S HA 0.378 4.848 4.470 -0.000 0.000 0.278 93 S C -0.440 174.211 174.600 0.084 0.000 1.139 93 S CA -1.071 57.183 58.200 0.089 0.000 0.954 93 S CB 1.033 64.297 63.200 0.108 0.000 1.054 93 S HN 0.473 nan 8.310 nan 0.000 0.483 94 L N 2.227 123.508 121.223 0.097 0.000 2.461 94 L HA 0.300 4.640 4.340 -0.000 0.000 0.272 94 L C 0.799 177.709 176.870 0.066 0.000 1.197 94 L CA 0.054 54.947 54.840 0.089 0.000 0.836 94 L CB 0.780 42.899 42.059 0.101 0.000 1.105 94 L HN 0.760 nan 8.230 nan 0.000 0.477 95 T N 3.611 118.189 114.554 0.040 0.000 2.795 95 T HA 0.349 4.699 4.350 -0.000 0.000 0.282 95 T C -2.259 172.416 174.700 -0.041 0.000 0.980 95 T CA -1.316 60.761 62.100 -0.038 0.000 1.012 95 T CB 1.597 70.383 68.868 -0.136 0.000 0.936 95 T HN 0.298 nan 8.240 nan 0.000 0.457 96 P HA 0.039 nan 4.420 nan 0.000 0.271 96 P C 0.279 177.578 177.300 -0.001 0.000 1.233 96 P CA -0.241 62.846 63.100 -0.022 0.000 0.795 96 P CB 0.468 32.141 31.700 -0.045 0.000 0.936 97 C N -0.204 119.126 119.300 0.049 0.000 4.828 97 C HA 0.076 4.536 4.460 -0.000 0.000 0.245 97 C C 0.153 175.183 174.990 0.065 0.000 1.813 97 C CA 1.224 60.305 59.018 0.105 0.000 1.498 97 C CB -1.152 26.639 27.740 0.085 0.000 1.809 97 C HN 0.718 nan 8.230 nan 0.000 0.642 98 T N 0.975 115.553 114.554 0.040 0.000 2.898 98 T HA -0.187 4.163 4.350 -0.000 0.000 0.464 98 T C 0.168 174.887 174.700 0.031 0.000 0.778 98 T CA 0.732 62.846 62.100 0.023 0.000 2.398 98 T CB -2.231 66.639 68.868 0.004 0.000 1.647 98 T HN 1.337 nan 8.240 nan 0.000 0.549 99 C N -0.835 118.485 119.300 0.032 0.000 3.692 99 C HA 0.691 5.151 4.460 -0.000 0.000 0.277 99 C C 2.142 177.139 174.990 0.011 0.000 2.095 99 C CA 0.057 59.092 59.018 0.029 0.000 1.666 99 C CB -0.320 27.450 27.740 0.050 0.000 3.354 99 C HN 1.890 nan 8.230 nan 0.000 0.474 100 G N 2.444 111.248 108.800 0.008 0.000 2.322 100 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 100 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 100 G C 0.304 175.196 174.900 -0.012 0.000 0.992 100 G CA 0.879 45.979 45.100 0.000 0.000 0.624 100 G HN 1.772 nan 8.290 nan 0.000 0.543 101 S N 0.355 116.040 115.700 -0.025 0.000 2.702 101 S HA 0.368 4.838 4.470 -0.000 0.000 0.314 101 S C 1.184 175.744 174.600 -0.068 0.000 1.244 101 S CA 0.653 58.820 58.200 -0.054 0.000 1.058 101 S CB 1.491 64.642 63.200 -0.082 0.000 0.783 101 S HN 0.631 nan 8.310 nan 0.000 0.503 102 S N 0.783 116.442 115.700 -0.069 0.000 2.524 102 S HA 0.054 4.524 4.470 -0.000 0.000 0.216 102 S C 0.095 174.620 174.600 -0.125 0.000 0.987 102 S CA -0.160 57.999 58.200 -0.068 0.000 0.909 102 S CB -0.048 63.129 63.200 -0.039 0.000 0.781 102 S HN 0.748 nan 8.310 nan 0.000 0.521 103 D N 2.575 122.869 120.400 -0.177 0.000 2.402 103 D HA 0.282 4.922 4.640 -0.000 0.000 0.235 103 D C -0.544 175.402 176.300 -0.589 0.000 1.226 103 D CA 0.271 54.086 54.000 -0.309 0.000 0.918 103 D CB 0.530 41.189 40.800 -0.236 0.000 1.043 103 D HN 0.262 nan 8.370 nan 0.000 0.506 104 L N 2.154 123.046 121.223 -0.551 0.000 2.330 104 L HA 0.455 4.795 4.340 -0.000 0.000 0.271 104 L C -0.876 175.662 176.870 -0.554 0.000 1.013 104 L CA -1.089 53.402 54.840 -0.582 0.000 0.816 104 L CB 1.259 43.100 42.059 -0.363 0.000 1.287 104 L HN 0.163 nan 8.230 nan 0.000 0.435 105 Y N 2.281 122.518 120.300 -0.104 0.000 2.361 105 Y HA 0.574 5.124 4.550 -0.000 0.000 0.337 105 Y C -0.452 175.392 175.900 -0.093 0.000 0.965 105 Y CA -1.541 56.507 58.100 -0.087 0.000 1.091 105 Y CB 1.739 40.163 38.460 -0.059 0.000 1.182 105 Y HN 0.282 nan 8.280 nan 0.000 0.450 106 L N 1.295 122.552 121.223 0.055 0.000 2.317 106 L HA 0.905 5.245 4.340 -0.000 0.000 0.281 106 L C -0.779 176.109 176.870 0.031 0.000 1.024 106 L CA -1.191 53.648 54.840 -0.003 0.000 0.810 106 L CB 1.143 43.141 42.059 -0.101 0.000 1.240 106 L HN 0.251 nan 8.230 nan 0.000 0.427 107 V N 1.791 121.733 119.914 0.046 0.000 2.385 107 V HA 0.489 4.609 4.120 -0.000 0.000 0.269 107 V C 1.101 177.233 176.094 0.064 0.000 1.043 107 V CA 0.055 62.387 62.300 0.053 0.000 0.906 107 V CB 0.303 32.155 31.823 0.047 0.000 0.995 107 V HN 1.075 nan 8.190 nan 0.000 0.467 108 T N 2.501 117.095 114.554 0.067 0.000 2.771 108 T HA 0.233 4.583 4.350 -0.000 0.000 0.290 108 T C 1.266 175.966 174.700 -0.000 0.000 1.005 108 T CA -0.160 61.978 62.100 0.062 0.000 0.944 108 T CB 0.574 69.491 68.868 0.081 0.000 1.147 108 T HN 0.760 nan 8.240 nan 0.000 0.534 109 R N -0.307 120.135 120.500 -0.096 0.000 2.285 109 R HA -0.026 4.314 4.340 -0.000 0.000 0.213 109 R C 0.909 177.028 176.300 -0.300 0.000 1.068 109 R CA 1.009 56.978 56.100 -0.218 0.000 1.004 109 R CB -0.491 29.626 30.300 -0.305 0.000 0.873 109 R HN 0.669 nan 8.270 nan 0.000 0.467 110 H N 0.026 119.096 119.070 0.000 0.000 2.672 110 H HA 0.369 4.925 4.556 -0.000 0.000 0.277 110 H C 0.611 175.953 175.328 0.024 0.000 1.074 110 H CA 0.118 56.166 56.048 -0.000 0.000 1.173 110 H CB 1.302 31.047 29.762 -0.028 0.000 1.558 110 H HN 0.372 nan 8.280 nan 0.000 0.539 111 A N 1.030 123.909 122.820 0.098 0.000 3.061 111 A HA -0.173 4.147 4.320 -0.000 0.000 0.244 111 A C -0.672 176.968 177.584 0.092 0.000 1.357 111 A CA 0.573 52.658 52.037 0.080 0.000 0.889 111 A CB -1.977 17.076 19.000 0.089 0.000 1.092 111 A HN 0.259 nan 8.150 nan 0.000 0.694 112 D N 0.299 120.764 120.400 0.109 0.000 2.313 112 D HA 0.420 5.060 4.640 -0.000 0.000 0.239 112 D C 0.232 176.581 176.300 0.082 0.000 1.142 112 D CA -0.004 54.065 54.000 0.114 0.000 0.847 112 D CB 1.440 42.355 40.800 0.192 0.000 1.082 112 D HN 0.214 nan 8.370 nan 0.000 0.480 113 V N 4.758 124.695 119.914 0.038 0.000 2.287 113 V HA 0.079 4.199 4.120 -0.000 0.000 0.246 113 V C 0.752 176.835 176.094 -0.018 0.000 1.165 113 V CA -0.471 61.831 62.300 0.004 0.000 1.088 113 V CB -0.767 31.027 31.823 -0.048 0.000 1.242 113 V HN 0.392 nan 8.190 nan 0.000 0.497 114 I N 4.239 124.821 120.570 0.021 0.000 2.342 114 I HA 0.554 4.724 4.170 -0.000 0.000 0.291 114 I C -2.529 173.618 176.117 0.050 0.000 1.010 114 I CA -2.411 58.890 61.300 0.002 0.000 1.308 114 I CB 1.699 39.687 38.000 -0.021 0.000 1.400 114 I HN 0.281 nan 8.210 nan 0.000 0.488 115 P HA 0.208 nan 4.420 nan 0.000 0.271 115 P C -1.096 176.249 177.300 0.074 0.000 1.220 115 P CA -0.042 63.191 63.100 0.222 0.000 0.768 115 P CB 1.081 32.877 31.700 0.161 0.000 0.848 116 V N 3.720 123.655 119.914 0.036 0.000 2.888 116 V HA 0.448 4.568 4.120 -0.000 0.000 0.309 116 V C -0.165 175.882 176.094 -0.078 0.000 1.114 116 V CA -0.800 61.472 62.300 -0.047 0.000 0.940 116 V CB 2.542 34.304 31.823 -0.101 0.000 1.021 116 V HN 0.427 nan 8.190 nan 0.000 0.426 117 R N 3.025 123.493 120.500 -0.052 0.000 2.294 117 R HA 0.511 4.851 4.340 -0.000 0.000 0.319 117 R C 0.014 176.295 176.300 -0.032 0.000 0.984 117 R CA -0.774 55.295 56.100 -0.051 0.000 0.861 117 R CB 1.069 31.355 30.300 -0.024 0.000 1.104 117 R HN 0.788 nan 8.270 nan 0.000 0.451 118 R N 3.303 123.783 120.500 -0.034 0.000 2.446 118 R HA -0.064 4.276 4.340 -0.000 0.000 0.325 118 R C -0.155 176.173 176.300 0.045 0.000 0.997 118 R CA 0.235 56.353 56.100 0.031 0.000 1.010 118 R CB 0.373 30.698 30.300 0.042 0.000 0.946 118 R HN 0.404 nan 8.270 nan 0.000 0.422 119 R N 3.415 123.957 120.500 0.070 0.000 3.135 119 R HA 0.324 4.664 4.340 -0.000 0.000 0.343 119 R C -0.735 175.598 176.300 0.056 0.000 1.227 119 R CA 0.476 56.606 56.100 0.050 0.000 1.227 119 R CB 0.485 30.809 30.300 0.041 0.000 1.436 119 R HN 0.907 nan 8.270 nan 0.000 0.595 120 G N -0.117 108.718 108.800 0.058 0.000 2.320 120 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.274 120 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.274 120 G C -0.623 174.296 174.900 0.031 0.000 1.324 120 G CA -0.173 44.948 45.100 0.034 0.000 0.957 120 G HN 0.231 nan 8.290 nan 0.000 0.481 121 D N -0.150 120.235 120.400 -0.025 0.000 2.271 121 D HA 0.287 4.927 4.640 -0.000 0.000 0.206 121 D C 1.572 177.724 176.300 -0.247 0.000 0.967 121 D CA 1.357 55.306 54.000 -0.085 0.000 0.867 121 D CB 0.399 41.144 40.800 -0.091 0.000 0.960 121 D HN 0.301 nan 8.370 nan 0.000 0.509 122 S N -0.929 114.615 115.700 -0.261 0.000 3.101 122 S HA 0.287 4.757 4.470 -0.000 0.000 0.252 122 S C 0.086 174.607 174.600 -0.131 0.000 0.920 122 S CA -0.615 57.235 58.200 -0.583 0.000 1.158 122 S CB 1.079 64.034 63.200 -0.408 0.000 1.125 122 S HN -0.020 nan 8.310 nan 0.000 0.608 123 R N 0.994 121.567 120.500 0.123 0.000 2.892 123 R HA 0.801 5.141 4.340 -0.000 0.000 0.265 123 R C -0.767 175.705 176.300 0.287 0.000 1.025 123 R CA -0.174 56.057 56.100 0.218 0.000 0.982 123 R CB 1.597 31.959 30.300 0.104 0.000 1.185 123 R HN 0.199 nan 8.270 nan 0.000 0.484 124 G N 0.383 109.295 108.800 0.186 0.000 2.659 124 G HA2 0.260 4.220 3.960 -0.000 0.000 0.291 124 G HA3 0.260 4.220 3.960 -0.000 0.000 0.291 124 G C -1.342 173.583 174.900 0.042 0.000 1.379 124 G CA -0.487 44.668 45.100 0.092 0.000 1.254 124 G HN 0.520 nan 8.290 nan 0.000 0.590 125 S N 0.340 116.054 115.700 0.023 0.000 2.537 125 S HA 0.189 4.659 4.470 -0.000 0.000 0.286 125 S C 0.285 174.878 174.600 -0.011 0.000 1.299 125 S CA -0.219 57.987 58.200 0.009 0.000 1.067 125 S CB 0.494 63.697 63.200 0.006 0.000 0.864 125 S HN 0.598 nan 8.310 nan 0.000 0.494 126 L N 6.870 128.083 121.223 -0.016 0.000 2.260 126 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 126 L C 0.792 177.642 176.870 -0.033 0.000 1.057 126 L CA 0.215 55.033 54.840 -0.037 0.000 0.811 126 L CB 0.286 42.316 42.059 -0.050 0.000 1.184 126 L HN 0.765 nan 8.230 nan 0.000 0.429 127 L N 2.204 123.408 121.223 -0.030 0.000 1.955 127 L HA -0.120 4.220 4.340 -0.000 0.000 0.213 127 L C 0.850 177.698 176.870 -0.037 0.000 1.072 127 L CA 1.117 55.943 54.840 -0.023 0.000 0.755 127 L CB -0.410 41.644 42.059 -0.008 0.000 0.888 127 L HN 0.663 nan 8.230 nan 0.000 0.432 128 S N 0.309 115.974 115.700 -0.060 0.000 2.835 128 S HA 0.269 4.739 4.470 -0.000 0.000 0.286 128 S C -2.245 172.296 174.600 -0.098 0.000 1.194 128 S CA -1.068 57.086 58.200 -0.076 0.000 1.031 128 S CB 0.505 63.649 63.200 -0.093 0.000 1.216 128 S HN 0.021 nan 8.310 nan 0.000 0.502 129 P HA 0.033 nan 4.420 nan 0.000 0.237 129 P C 0.177 177.427 177.300 -0.083 0.000 1.149 129 P CA 0.210 63.272 63.100 -0.063 0.000 1.254 129 P CB 0.005 31.685 31.700 -0.033 0.000 1.382 130 R N 4.577 124.992 120.500 -0.142 0.000 2.707 130 R HA 0.260 4.600 4.340 -0.000 0.000 0.270 130 R C -1.797 174.471 176.300 -0.054 0.000 1.083 130 R CA -1.531 54.458 56.100 -0.187 0.000 1.182 130 R CB -0.687 29.337 30.300 -0.461 0.000 1.084 130 R HN 0.295 nan 8.270 nan 0.000 0.528 131 P HA -0.041 nan 4.420 nan 0.000 0.274 131 P C 0.491 177.859 177.300 0.114 0.000 1.237 131 P CA -0.135 63.004 63.100 0.065 0.000 0.793 131 P CB 0.979 32.731 31.700 0.086 0.000 0.977 132 V N 2.369 122.345 119.914 0.102 0.000 2.343 132 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 132 V C 2.560 178.753 176.094 0.164 0.000 1.051 132 V CA 3.059 65.436 62.300 0.129 0.000 1.036 132 V CB -1.356 30.526 31.823 0.099 0.000 0.654 132 V HN 0.799 nan 8.190 nan 0.000 0.451 133 S N -0.762 115.022 115.700 0.139 0.000 2.407 133 S HA -0.364 4.106 4.470 -0.000 0.000 0.235 133 S C 1.956 176.655 174.600 0.165 0.000 1.036 133 S CA 2.114 60.392 58.200 0.129 0.000 1.013 133 S CB -1.108 62.153 63.200 0.102 0.000 0.820 133 S HN 0.784 nan 8.310 nan 0.000 0.476 134 Y N 2.389 122.733 120.300 0.073 0.000 2.193 134 Y HA -0.072 4.478 4.550 -0.000 0.000 0.285 134 Y C 2.029 177.988 175.900 0.099 0.000 1.166 134 Y CA 1.425 59.572 58.100 0.079 0.000 1.181 134 Y CB -0.269 38.224 38.460 0.055 0.000 0.976 134 Y HN 0.211 nan 8.280 nan 0.000 0.520 135 L N 0.446 121.884 121.223 0.358 0.000 2.313 135 L HA -0.064 4.276 4.340 -0.000 0.000 0.214 135 L C 0.921 177.955 176.870 0.274 0.000 1.119 135 L CA 0.812 55.849 54.840 0.329 0.000 0.809 135 L CB -1.296 40.980 42.059 0.362 0.000 0.933 135 L HN 0.072 nan 8.230 nan 0.000 0.449 136 K N 1.202 121.716 120.400 0.190 0.000 2.477 136 K HA -0.005 4.315 4.320 -0.000 0.000 0.275 136 K C 1.137 177.810 176.600 0.121 0.000 1.054 136 K CA 1.052 57.425 56.287 0.143 0.000 1.135 136 K CB -0.053 32.506 32.500 0.098 0.000 0.854 136 K HN 0.446 nan 8.250 nan 0.000 0.484 137 G N 2.309 111.202 108.800 0.155 0.000 2.157 137 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.239 137 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.239 137 G C 0.647 175.647 174.900 0.166 0.000 0.982 137 G CA 0.387 45.577 45.100 0.150 0.000 0.650 137 G HN 0.551 nan 8.290 nan 0.000 0.527 138 S N 0.148 116.000 115.700 0.252 0.000 2.539 138 S HA 0.343 4.812 4.470 -0.000 0.000 0.221 138 S C 1.228 176.107 174.600 0.465 0.000 0.987 138 S CA 0.529 58.928 58.200 0.332 0.000 0.929 138 S CB 0.381 63.782 63.200 0.335 0.000 0.832 138 S HN 0.654 nan 8.310 nan 0.000 0.492 139 S N 1.031 116.860 115.700 0.216 0.000 2.549 139 S HA 0.445 4.915 4.470 -0.000 0.000 0.286 139 S C 1.409 176.074 174.600 0.110 0.000 1.314 139 S CA 0.413 58.536 58.200 -0.127 0.000 1.062 139 S CB 0.798 63.917 63.200 -0.136 0.000 0.865 139 S HN 0.645 nan 8.310 nan 0.000 0.498 140 G N 1.740 110.602 108.800 0.103 0.000 2.238 140 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 140 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 140 G C 0.353 175.395 174.900 0.237 0.000 0.996 140 G CA -0.297 44.916 45.100 0.190 0.000 0.632 140 G HN 1.131 nan 8.290 nan 0.000 0.503 141 G N 1.107 110.068 108.800 0.268 0.000 2.572 141 G HA2 0.641 4.601 3.960 -0.000 0.000 0.261 141 G HA3 0.641 4.601 3.960 -0.000 0.000 0.261 141 G C -1.799 173.235 174.900 0.223 0.000 1.197 141 G CA -0.309 44.931 45.100 0.233 0.000 0.870 141 G HN 0.345 nan 8.290 nan 0.000 0.548 142 P HA 0.449 nan 4.420 nan 0.000 0.278 142 P C -1.212 176.113 177.300 0.042 0.000 1.266 142 P CA -0.546 62.617 63.100 0.106 0.000 0.807 142 P CB 1.734 33.489 31.700 0.091 0.000 1.094 143 L N 0.824 122.027 121.223 -0.033 0.000 2.441 143 L HA 0.370 4.710 4.340 -0.000 0.000 0.270 143 L C -0.105 176.699 176.870 -0.111 0.000 0.973 143 L CA -0.376 54.380 54.840 -0.140 0.000 0.842 143 L CB 1.472 43.300 42.059 -0.385 0.000 1.239 143 L HN 0.173 nan 8.230 nan 0.000 0.406 144 L N 1.462 122.643 121.223 -0.069 0.000 2.332 144 L HA 0.664 5.004 4.340 -0.000 0.000 0.269 144 L C 0.206 176.996 176.870 -0.134 0.000 1.016 144 L CA -0.661 54.150 54.840 -0.048 0.000 0.809 144 L CB 1.647 43.716 42.059 0.017 0.000 1.280 144 L HN 0.759 nan 8.230 nan 0.000 0.447 145 C N -1.062 118.169 119.300 -0.116 0.000 2.365 145 C HA 0.481 4.941 4.460 -0.000 0.000 0.349 145 C C -1.079 173.811 174.990 -0.166 0.000 1.191 145 C CA -1.585 57.327 59.018 -0.176 0.000 2.114 145 C CB 1.343 29.019 27.740 -0.106 0.000 2.367 145 C HN 0.680 nan 8.230 nan 0.000 0.530 146 P HA -0.179 nan 4.420 nan 0.000 0.220 146 P C 1.283 178.542 177.300 -0.068 0.000 1.149 146 P CA 1.962 65.032 63.100 -0.049 0.000 0.829 146 P CB -0.062 31.611 31.700 -0.044 0.000 0.772 147 S N -2.644 112.934 115.700 -0.203 0.000 2.575 147 S HA 0.310 4.780 4.470 -0.000 0.000 0.215 147 S C 1.604 175.971 174.600 -0.388 0.000 0.966 147 S CA 0.508 58.505 58.200 -0.339 0.000 0.911 147 S CB -0.306 62.547 63.200 -0.577 0.000 0.780 147 S HN 0.364 nan 8.310 nan 0.000 0.514 148 G N 1.457 110.132 108.800 -0.209 0.000 2.179 148 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.260 148 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.260 148 G C -0.140 174.769 174.900 0.015 0.000 0.977 148 G CA -0.059 44.998 45.100 -0.071 0.000 0.641 148 G HN 0.650 nan 8.290 nan 0.000 0.533 149 H N 0.578 119.657 119.070 0.014 0.000 2.547 149 H HA 0.600 5.156 4.556 -0.000 0.000 0.362 149 H C 0.907 176.236 175.328 0.002 0.000 1.181 149 H CA -0.466 55.589 56.048 0.010 0.000 1.376 149 H CB 1.149 30.913 29.762 0.004 0.000 1.488 149 H HN 0.503 nan 8.280 nan 0.000 0.583 150 A N 1.373 124.278 122.820 0.142 0.000 2.371 150 A HA 0.280 4.600 4.320 -0.000 0.000 0.257 150 A C 1.130 178.746 177.584 0.054 0.000 1.089 150 A CA -0.049 52.032 52.037 0.073 0.000 0.794 150 A CB 0.251 19.290 19.000 0.065 0.000 1.029 150 A HN 0.697 nan 8.150 nan 0.000 0.488 151 V N -0.686 119.249 119.914 0.034 0.000 3.480 151 V HA 0.665 4.785 4.120 -0.000 0.000 0.263 151 V C 0.568 176.808 176.094 0.243 0.000 1.442 151 V CA 1.011 63.358 62.300 0.080 0.000 1.053 151 V CB -0.260 31.565 31.823 0.004 0.000 0.846 151 V HN 1.946 nan 8.190 nan 0.000 0.440 152 G N 0.325 109.239 108.800 0.190 0.000 2.320 152 G HA2 0.488 4.448 3.960 -0.000 0.000 0.296 152 G HA3 0.488 4.448 3.960 -0.000 0.000 0.296 152 G C -2.157 172.911 174.900 0.280 0.000 1.306 152 G CA -0.434 44.912 45.100 0.409 0.000 0.836 152 G HN 0.171 nan 8.290 nan 0.000 0.517 153 I N 0.987 121.758 120.570 0.336 0.000 2.418 153 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 153 I C -0.383 175.945 176.117 0.352 0.000 1.008 153 I CA -0.787 60.675 61.300 0.271 0.000 1.104 153 I CB 1.346 39.468 38.000 0.205 0.000 1.264 153 I HN 0.485 nan 8.210 nan 0.000 0.438 154 F N 7.228 127.283 119.950 0.174 0.000 2.546 154 F HA 0.041 4.568 4.527 -0.000 0.000 0.388 154 F C 1.405 177.314 175.800 0.182 0.000 1.051 154 F CA 0.502 58.608 58.000 0.176 0.000 1.130 154 F CB 0.297 39.373 39.000 0.127 0.000 1.044 154 F HN 0.605 nan 8.300 nan 0.000 0.553 155 R N 4.005 124.509 120.500 0.007 0.000 2.087 155 R HA 0.476 4.816 4.340 -0.000 0.000 0.216 155 R C -0.104 176.027 176.300 -0.281 0.000 1.114 155 R CA 0.976 57.006 56.100 -0.116 0.000 1.002 155 R CB 0.149 30.473 30.300 0.040 0.000 0.903 155 R HN 0.728 nan 8.270 nan 0.000 0.445 156 A N -0.436 122.219 122.820 -0.274 0.000 2.493 156 A HA 0.696 5.016 4.320 -0.000 0.000 0.300 156 A C -1.809 175.919 177.584 0.239 0.000 1.152 156 A CA -0.345 51.586 52.037 -0.176 0.000 0.643 156 A CB 0.838 19.809 19.000 -0.049 0.000 1.316 156 A HN 0.253 nan 8.150 nan 0.000 0.469 157 A N -0.104 122.852 122.820 0.227 0.000 2.331 157 A HA 0.624 4.944 4.320 -0.000 0.000 0.320 157 A C -0.114 177.569 177.584 0.164 0.000 1.138 157 A CA 0.095 52.315 52.037 0.304 0.000 0.790 157 A CB 0.942 20.125 19.000 0.305 0.000 1.206 157 A HN 2.152 nan 8.150 nan 0.000 0.470 158 V N 2.204 122.209 119.914 0.151 0.000 2.276 158 V HA 0.452 4.572 4.120 -0.000 0.000 0.249 158 V C -0.095 176.045 176.094 0.076 0.000 1.160 158 V CA -0.803 61.554 62.300 0.095 0.000 1.042 158 V CB -1.354 30.521 31.823 0.087 0.000 1.224 158 V HN 0.881 nan 8.190 nan 0.000 0.496 159 C N 3.419 122.759 119.300 0.066 0.000 2.358 159 C HA 0.776 5.236 4.460 -0.000 0.000 0.342 159 C C 0.631 175.644 174.990 0.038 0.000 1.234 159 C CA -0.350 58.701 59.018 0.054 0.000 1.969 159 C CB 0.229 28.005 27.740 0.059 0.000 2.346 159 C HN 0.792 nan 8.230 nan 0.000 0.525 160 T N 2.785 117.358 114.554 0.032 0.000 2.963 160 T HA 0.404 4.754 4.350 -0.000 0.000 0.343 160 T C 0.266 174.980 174.700 0.023 0.000 1.146 160 T CA -0.519 61.596 62.100 0.024 0.000 1.016 160 T CB 0.076 68.956 68.868 0.020 0.000 1.046 160 T HN 0.953 nan 8.240 nan 0.000 0.496 161 R N 1.710 122.223 120.500 0.022 0.000 2.879 161 R HA -0.165 4.175 4.340 -0.000 0.000 0.241 161 R C 0.898 177.212 176.300 0.023 0.000 0.845 161 R CA 0.952 57.065 56.100 0.021 0.000 0.599 161 R CB -2.392 27.918 30.300 0.016 0.000 1.213 161 R HN 1.011 nan 8.270 nan 0.000 0.510 162 G N -0.889 107.928 108.800 0.029 0.000 2.882 162 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.198 162 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.198 162 G C -0.000 174.923 174.900 0.038 0.000 1.977 162 G CA -0.271 44.848 45.100 0.033 0.000 1.541 162 G HN 0.928 nan 8.290 nan 0.000 0.567 163 V N 2.586 122.518 119.914 0.030 0.000 2.649 163 V HA 0.715 4.835 4.120 -0.000 0.000 0.292 163 V C 0.668 176.780 176.094 0.030 0.000 1.055 163 V CA 0.600 62.916 62.300 0.026 0.000 1.023 163 V CB 1.314 33.144 31.823 0.012 0.000 0.992 163 V HN 1.819 nan 8.190 nan 0.000 0.480 164 A N 6.827 129.665 122.820 0.030 0.000 2.774 164 A HA 0.383 4.703 4.320 -0.000 0.000 0.326 164 A C 0.901 178.491 177.584 0.011 0.000 1.478 164 A CA -0.356 51.703 52.037 0.037 0.000 1.099 164 A CB -0.178 18.857 19.000 0.058 0.000 1.148 164 A HN 0.960 nan 8.150 nan 0.000 0.519 165 K N 1.000 121.408 120.400 0.014 0.000 2.504 165 K HA 0.498 4.818 4.320 -0.000 0.000 0.199 165 K C 0.050 176.655 176.600 0.008 0.000 1.028 165 K CA 0.812 57.100 56.287 0.002 0.000 1.164 165 K CB -0.117 32.385 32.500 0.003 0.000 0.877 165 K HN 0.833 nan 8.250 nan 0.000 0.508 166 A N 0.109 122.943 122.820 0.022 0.000 2.549 166 A HA 0.451 4.771 4.320 -0.000 0.000 0.291 166 A C -1.322 176.306 177.584 0.073 0.000 1.034 166 A CA -0.444 51.614 52.037 0.036 0.000 0.655 166 A CB 1.062 20.090 19.000 0.046 0.000 1.299 166 A HN 0.286 nan 8.150 nan 0.000 0.427 167 V N -1.548 118.427 119.914 0.101 0.000 3.040 167 V HA 0.891 5.011 4.120 -0.000 0.000 0.312 167 V C -1.381 174.886 176.094 0.288 0.000 1.115 167 V CA -0.892 61.529 62.300 0.202 0.000 0.998 167 V CB 2.174 34.059 31.823 0.104 0.000 1.042 167 V HN 0.741 nan 8.190 nan 0.000 0.433 168 D N 2.601 123.220 120.400 0.365 0.000 2.217 168 D HA 0.699 5.339 4.640 -0.000 0.000 0.243 168 D C -0.825 175.734 176.300 0.432 0.000 1.054 168 D CA 0.277 54.459 54.000 0.303 0.000 0.838 168 D CB 1.961 42.860 40.800 0.165 0.000 1.162 168 D HN 0.692 nan 8.370 nan 0.000 0.472 169 F N -0.737 119.291 119.950 0.129 0.000 2.613 169 F HA 0.569 5.096 4.527 -0.000 0.000 0.314 169 F C -1.145 174.683 175.800 0.047 0.000 1.075 169 F CA -1.273 56.800 58.000 0.121 0.000 0.945 169 F CB 0.612 39.697 39.000 0.142 0.000 1.310 169 F HN -0.014 nan 8.300 nan 0.000 0.467 170 V N 3.500 123.440 119.914 0.044 0.000 2.427 170 V HA 0.301 4.421 4.120 -0.000 0.000 0.268 170 V C -2.094 173.903 176.094 -0.161 0.000 1.046 170 V CA -1.601 60.627 62.300 -0.120 0.000 0.970 170 V CB 0.457 32.261 31.823 -0.032 0.000 1.001 170 V HN 0.590 nan 8.190 nan 0.000 0.476 171 P HA -0.011 nan 4.420 nan 0.000 0.266 171 P C 0.921 178.158 177.300 -0.105 0.000 1.195 171 P CA 0.209 63.160 63.100 -0.248 0.000 0.768 171 P CB 0.809 32.344 31.700 -0.275 0.000 0.838 172 V N 2.663 122.568 119.914 -0.014 0.000 2.720 172 V HA -0.245 3.875 4.120 -0.000 0.000 0.256 172 V C 1.593 177.584 176.094 -0.171 0.000 1.082 172 V CA 2.083 64.316 62.300 -0.111 0.000 1.101 172 V CB -0.915 30.874 31.823 -0.056 0.000 0.693 172 V HN 0.438 nan 8.190 nan 0.000 0.479 173 E N 0.571 120.695 120.200 -0.127 0.000 2.150 173 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 173 E C 2.237 178.740 176.600 -0.161 0.000 0.985 173 E CA 1.566 57.888 56.400 -0.129 0.000 0.814 173 E CB -0.327 29.315 29.700 -0.097 0.000 0.752 173 E HN 0.656 nan 8.360 nan 0.000 0.466 174 S N -0.105 115.486 115.700 -0.182 0.000 2.603 174 S HA 0.088 4.558 4.470 -0.000 0.000 0.220 174 S C 1.454 175.902 174.600 -0.253 0.000 0.967 174 S CA 0.377 58.466 58.200 -0.185 0.000 0.920 174 S CB 0.000 63.099 63.200 -0.169 0.000 0.773 174 S HN 0.251 nan 8.310 nan 0.000 0.529 175 M N 0.290 119.675 119.600 -0.358 0.000 2.516 175 M HA 0.182 4.662 4.480 -0.000 0.000 0.259 175 M C 1.473 177.441 176.300 -0.553 0.000 1.146 175 M CA 0.721 55.640 55.300 -0.634 0.000 1.122 175 M CB -0.098 31.948 32.600 -0.923 0.000 1.341 175 M HN 0.218 nan 8.290 nan 0.000 0.478 176 E N 0.327 120.322 120.200 -0.341 0.000 2.276 176 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 176 E C 1.999 178.501 176.600 -0.162 0.000 0.983 176 E CA 1.406 57.667 56.400 -0.233 0.000 0.861 176 E CB 0.093 29.694 29.700 -0.165 0.000 0.817 176 E HN 0.466 nan 8.360 nan 0.000 0.485 177 T N -1.105 113.360 114.554 -0.148 0.000 2.962 177 T HA -0.068 4.282 4.350 -0.000 0.000 0.270 177 T C 1.717 176.366 174.700 -0.086 0.000 1.088 177 T CA 1.135 63.176 62.100 -0.098 0.000 1.127 177 T CB -0.254 68.562 68.868 -0.086 0.000 0.883 177 T HN -0.103 nan 8.240 nan 0.000 0.493 178 T N 1.285 115.760 114.554 -0.131 0.000 3.144 178 T HA 0.464 4.814 4.350 -0.000 0.000 0.249 178 T C 0.315 174.927 174.700 -0.147 0.000 1.089 178 T CA -0.014 62.026 62.100 -0.100 0.000 0.989 178 T CB -0.148 68.656 68.868 -0.106 0.000 0.992 178 T HN 0.413 nan 8.240 nan 0.000 0.540 179 M N 0.000 119.512 119.600 -0.147 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 179 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411