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 2i76_1_A DATA FIRST_RESID 2 DATA SEQUENCE VLNFVGTGTL TRFFLECLKX XXXIGYILSR SIDRARNLAE VYGGKAATLE DATA SEQUENCE KHPEXXXVVF VIVPDRYIKT VANHLNLGDA VLVHCSGFLS SEIFKKSGRA DATA SEQUENCE SIHPNFSFXX LEKALEXKDQ IVFGLEGDER GLPIVKKIAE EISGKYFVIP DATA SEQUENCE SEKKKAYHLA AVIASNFPVA LAYLSKRIYT LLGLDEPELL IHTLXKGVAD DATA SEQUENCE NIKKXRVECS LTGPVKRGDW QVVEEERREY EKIFGNTVLY DEIVKLLREV DATA SEQUENCE AESERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.074 176.094 -0.034 0.000 1.182 2 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 2 V CB 0.000 31.808 31.823 -0.024 0.000 1.184 3 L N 1.474 122.689 121.223 -0.012 0.000 2.296 3 L HA 0.697 5.042 4.340 0.007 0.000 0.286 3 L C -0.108 176.681 176.870 -0.135 0.000 1.023 3 L CA -0.351 54.416 54.840 -0.122 0.000 0.812 3 L CB 1.677 43.685 42.059 -0.084 0.000 1.223 3 L HN 0.525 nan 8.230 nan 0.000 0.421 4 N N 2.457 120.991 118.700 -0.277 0.000 2.269 4 N HA 0.746 5.491 4.740 0.007 0.000 0.304 4 N C -1.430 173.906 175.510 -0.290 0.000 1.072 4 N CA -0.591 52.415 53.050 -0.072 0.000 0.802 4 N CB 2.030 40.520 38.487 0.005 0.000 1.348 4 N HN 0.251 nan 8.380 nan 0.000 0.484 5 F N 0.261 120.263 119.950 0.086 0.000 2.593 5 F HA 0.636 5.167 4.527 0.007 0.000 0.320 5 F C -0.249 175.592 175.800 0.068 0.000 1.060 5 F CA -0.988 57.061 58.000 0.082 0.000 0.940 5 F CB 1.486 40.486 39.000 0.001 0.000 1.268 5 F HN 0.035 nan 8.300 nan 0.000 0.475 6 V N 0.725 120.797 119.914 0.264 0.000 2.588 6 V HA 0.831 4.956 4.120 0.007 0.000 0.304 6 V C -0.111 176.087 176.094 0.173 0.000 1.042 6 V CA -0.969 61.436 62.300 0.174 0.000 0.877 6 V CB 1.183 33.082 31.823 0.125 0.000 0.996 6 V HN 1.069 nan 8.190 nan 0.000 0.425 7 G N 2.918 111.797 108.800 0.131 0.000 3.110 7 G HA2 -0.137 3.828 3.960 0.007 0.000 0.506 7 G HA3 -0.137 3.828 3.960 0.007 0.000 0.506 7 G C 0.252 175.205 174.900 0.087 0.000 1.077 7 G CA -0.128 45.039 45.100 0.111 0.000 0.960 7 G HN 1.460 nan 8.290 nan 0.000 0.434 8 T N 0.323 114.914 114.554 0.062 0.000 3.699 8 T HA 0.374 4.729 4.350 0.007 0.000 0.257 8 T C 1.575 176.293 174.700 0.030 0.000 1.155 8 T CA 0.798 62.917 62.100 0.032 0.000 0.987 8 T CB -0.024 68.867 68.868 0.039 0.000 1.028 8 T HN 1.783 nan 8.240 nan 0.000 0.583 9 G N 0.769 109.595 108.800 0.044 0.000 2.554 9 G HA2 0.258 4.223 3.960 0.007 0.000 0.238 9 G HA3 0.258 4.223 3.960 0.007 0.000 0.238 9 G C 0.990 175.906 174.900 0.027 0.000 1.259 9 G CA -0.282 44.846 45.100 0.046 0.000 0.843 9 G HN 0.294 nan 8.290 nan 0.000 0.582 10 T N 1.477 116.057 114.554 0.043 0.000 2.760 10 T HA -0.228 4.126 4.350 0.007 0.000 0.269 10 T C 2.279 176.991 174.700 0.020 0.000 1.047 10 T CA 1.436 63.570 62.100 0.057 0.000 1.139 10 T CB -0.176 68.751 68.868 0.098 0.000 0.855 10 T HN 0.235 nan 8.240 nan 0.000 0.471 11 L N 1.578 122.769 121.223 -0.053 0.000 2.291 11 L HA 0.004 4.348 4.340 0.007 0.000 0.214 11 L C 2.609 179.496 176.870 0.027 0.000 1.120 11 L CA 1.789 56.523 54.840 -0.177 0.000 0.799 11 L CB -1.025 40.884 42.059 -0.250 0.000 0.925 11 L HN 0.450 nan 8.230 nan 0.000 0.446 12 T N -4.223 110.330 114.554 -0.002 0.000 2.978 12 T HA -0.104 4.250 4.350 0.007 0.000 0.262 12 T C 2.026 176.537 174.700 -0.315 0.000 1.063 12 T CA 0.492 62.517 62.100 -0.124 0.000 1.140 12 T CB -0.394 68.368 68.868 -0.177 0.000 0.886 12 T HN 0.285 nan 8.240 nan 0.000 0.470 13 R N -0.378 119.999 120.500 -0.205 0.000 2.200 13 R HA 0.033 4.377 4.340 0.007 0.000 0.234 13 R C 1.965 178.185 176.300 -0.134 0.000 1.127 13 R CA 1.230 57.189 56.100 -0.234 0.000 0.989 13 R CB -0.497 29.805 30.300 0.004 0.000 0.869 13 R HN 0.431 nan 8.270 nan 0.000 0.459 14 F N 0.461 120.285 119.950 -0.210 0.000 2.037 14 F HA -0.106 4.425 4.527 0.007 0.000 0.291 14 F C 1.690 177.334 175.800 -0.261 0.000 1.137 14 F CA 1.256 59.129 58.000 -0.212 0.000 1.178 14 F CB -0.642 38.181 39.000 -0.296 0.000 0.995 14 F HN -0.191 nan 8.300 nan 0.000 0.472 15 F N 0.455 120.176 119.950 -0.381 0.000 2.202 15 F HA -0.230 4.301 4.527 0.006 0.000 0.301 15 F C 2.307 177.810 175.800 -0.495 0.000 1.082 15 F CA 1.208 58.919 58.000 -0.481 0.000 1.313 15 F CB -0.812 37.960 39.000 -0.381 0.000 1.024 15 F HN 0.021 nan 8.300 nan 0.000 0.495 16 L N -0.283 120.634 121.223 -0.510 0.000 1.948 16 L HA -0.248 4.096 4.340 0.007 0.000 0.212 16 L C 2.601 179.333 176.870 -0.230 0.000 1.074 16 L CA 1.706 56.173 54.840 -0.623 0.000 0.753 16 L CB -0.724 40.514 42.059 -1.369 0.000 0.888 16 L HN 0.036 nan 8.230 nan 0.000 0.432 17 E N 0.404 120.541 120.200 -0.105 0.000 2.113 17 E HA -0.268 4.086 4.350 0.007 0.000 0.210 17 E C 1.336 177.910 176.600 -0.043 0.000 1.040 17 E CA 1.940 58.421 56.400 0.135 0.000 0.847 17 E CB -0.271 29.486 29.700 0.095 0.000 0.755 17 E HN 0.665 nan 8.360 nan 0.000 0.459 18 C N -0.231 118.938 119.300 -0.218 0.000 2.687 18 C HA 0.617 5.081 4.460 0.007 0.000 0.490 18 C C 0.751 175.657 174.990 -0.139 0.000 1.265 18 C CA -0.792 58.103 59.018 -0.206 0.000 1.569 18 C CB -1.148 26.387 27.740 -0.341 0.000 2.080 18 C HN 0.427 nan 8.230 nan 0.000 0.618 19 L N -0.103 121.084 121.223 -0.059 0.000 4.470 19 L HA 0.098 4.443 4.340 0.007 0.000 0.444 19 L C 0.949 177.836 176.870 0.028 0.000 1.083 19 L CA -0.032 54.805 54.840 -0.005 0.000 1.613 19 L CB -0.189 41.887 42.059 0.029 0.000 1.591 19 L HN 0.560 nan 8.230 nan 0.000 0.608 26 G N 4.605 113.436 108.800 0.052 0.000 2.564 26 G HA2 0.606 4.570 3.960 0.007 0.000 0.282 26 G HA3 0.606 4.570 3.960 0.007 0.000 0.282 26 G C -1.651 173.280 174.900 0.051 0.000 1.469 26 G CA -0.562 44.492 45.100 -0.076 0.000 1.185 26 G HN 0.660 nan 8.290 nan 0.000 0.585 27 Y N -0.443 119.903 120.300 0.076 0.000 2.650 27 Y HA -0.184 4.370 4.550 0.007 0.000 0.025 27 Y C 0.050 176.015 175.900 0.109 0.000 1.872 27 Y CA -0.304 57.837 58.100 0.069 0.000 1.319 27 Y CB -0.741 37.739 38.460 0.033 0.000 1.976 27 Y HN 0.603 nan 8.280 nan 0.000 0.273 28 I N 5.481 126.196 120.570 0.241 0.000 2.420 28 I HA 0.392 4.566 4.170 0.007 0.000 0.282 28 I C -0.419 175.794 176.117 0.159 0.000 1.019 28 I CA -0.539 60.881 61.300 0.200 0.000 1.130 28 I CB 0.870 38.946 38.000 0.126 0.000 1.262 28 I HN 0.302 nan 8.210 nan 0.000 0.454 29 L N 4.859 126.170 121.223 0.147 0.000 2.357 29 L HA 0.696 5.041 4.340 0.007 0.000 0.273 29 L C 0.263 177.188 176.870 0.091 0.000 1.080 29 L CA -0.308 54.595 54.840 0.105 0.000 0.803 29 L CB 1.598 43.702 42.059 0.076 0.000 1.174 29 L HN 0.581 nan 8.230 nan 0.000 0.443 30 S N -0.247 115.497 115.700 0.074 0.000 2.588 30 S HA 0.578 5.053 4.470 0.007 0.000 0.269 30 S C 0.488 175.119 174.600 0.051 0.000 1.157 30 S CA 0.094 58.331 58.200 0.063 0.000 0.824 30 S CB 1.810 65.045 63.200 0.058 0.000 1.126 30 S HN 0.666 nan 8.310 nan 0.000 0.464 31 R N 1.033 121.557 120.500 0.039 0.000 2.148 31 R HA 0.303 4.648 4.340 0.007 0.000 0.223 31 R C 1.271 177.588 176.300 0.029 0.000 1.088 31 R CA 1.697 57.813 56.100 0.028 0.000 0.985 31 R CB -1.186 29.118 30.300 0.007 0.000 0.880 31 R HN 0.733 nan 8.270 nan 0.000 0.451 32 S N -0.749 114.970 115.700 0.032 0.000 2.489 32 S HA 0.419 4.893 4.470 0.007 0.000 0.291 32 S C 0.937 175.560 174.600 0.038 0.000 1.151 32 S CA -0.515 57.703 58.200 0.031 0.000 1.082 32 S CB 1.157 64.375 63.200 0.029 0.000 1.019 32 S HN 0.320 nan 8.310 nan 0.000 0.492 33 I N 4.339 124.931 120.570 0.036 0.000 2.500 33 I HA 0.063 4.237 4.170 0.007 0.000 0.252 33 I C 1.231 177.372 176.117 0.040 0.000 1.142 33 I CA 1.594 62.919 61.300 0.041 0.000 1.451 33 I CB -0.513 37.510 38.000 0.037 0.000 1.093 33 I HN 0.745 nan 8.210 nan 0.000 0.430 34 D N 0.429 120.850 120.400 0.035 0.000 2.077 34 D HA -0.140 4.504 4.640 0.007 0.000 0.196 34 D C 2.283 178.606 176.300 0.038 0.000 0.986 34 D CA 1.377 55.397 54.000 0.033 0.000 0.829 34 D CB -0.269 40.548 40.800 0.028 0.000 0.983 34 D HN 0.218 nan 8.370 nan 0.000 0.453 35 R N 0.405 120.928 120.500 0.039 0.000 2.117 35 R HA -0.135 4.210 4.340 0.007 0.000 0.243 35 R C 2.179 178.509 176.300 0.051 0.000 1.143 35 R CA 1.385 57.511 56.100 0.043 0.000 0.968 35 R CB -0.334 29.991 30.300 0.041 0.000 0.863 35 R HN 0.177 nan 8.270 nan 0.000 0.444 36 A N 0.732 123.584 122.820 0.054 0.000 1.897 36 A HA -0.088 4.237 4.320 0.007 0.000 0.215 36 A C 2.024 179.647 177.584 0.065 0.000 1.181 36 A CA 0.806 52.882 52.037 0.065 0.000 0.620 36 A CB -0.269 18.775 19.000 0.075 0.000 0.821 36 A HN 0.175 nan 8.150 nan 0.000 0.443 37 R N -0.162 120.372 120.500 0.056 0.000 2.193 37 R HA -0.120 4.224 4.340 0.007 0.000 0.229 37 R C 2.037 178.365 176.300 0.048 0.000 1.110 37 R CA 1.218 57.348 56.100 0.049 0.000 0.988 37 R CB -0.320 30.004 30.300 0.040 0.000 0.871 37 R HN 0.702 nan 8.270 nan 0.000 0.458 38 N N 0.934 119.665 118.700 0.052 0.000 2.207 38 N HA -0.089 4.655 4.740 0.007 0.000 0.182 38 N C 1.725 177.285 175.510 0.083 0.000 1.020 38 N CA 0.779 53.860 53.050 0.053 0.000 0.858 38 N CB 0.163 38.679 38.487 0.049 0.000 0.991 38 N HN 0.170 nan 8.380 nan 0.000 0.427 39 L N 0.620 121.910 121.223 0.112 0.000 2.217 39 L HA 0.032 4.376 4.340 0.007 0.000 0.211 39 L C 2.597 179.607 176.870 0.234 0.000 1.107 39 L CA 0.753 55.718 54.840 0.209 0.000 0.783 39 L CB -0.405 41.710 42.059 0.094 0.000 0.919 39 L HN 0.146 nan 8.230 nan 0.000 0.442 40 A N -0.034 122.859 122.820 0.121 0.000 1.968 40 A HA -0.201 4.124 4.320 0.007 0.000 0.217 40 A C 2.288 179.910 177.584 0.064 0.000 1.169 40 A CA 1.331 53.422 52.037 0.091 0.000 0.638 40 A CB -0.340 18.692 19.000 0.053 0.000 0.812 40 A HN 0.433 nan 8.150 nan 0.000 0.446 41 E N -0.105 120.122 120.200 0.045 0.000 2.150 41 E HA -0.106 4.249 4.350 0.007 0.000 0.193 41 E C 1.365 177.941 176.600 -0.040 0.000 0.985 41 E CA 1.434 57.837 56.400 0.004 0.000 0.814 41 E CB 0.032 29.734 29.700 0.003 0.000 0.752 41 E HN 0.363 nan 8.360 nan 0.000 0.466 42 V N -0.110 119.770 119.914 -0.056 0.000 3.354 42 V HA -0.038 4.086 4.120 0.007 0.000 0.258 42 V C 0.705 176.488 176.094 -0.520 0.000 1.159 42 V CA 0.869 62.993 62.300 -0.294 0.000 1.125 42 V CB -0.188 31.407 31.823 -0.380 0.000 0.774 42 V HN 0.300 nan 8.190 nan 0.000 0.464 43 Y N -0.177 120.098 120.300 -0.042 0.000 2.820 43 Y HA 0.605 5.159 4.550 0.007 0.000 0.261 43 Y C 1.277 177.155 175.900 -0.037 0.000 1.123 43 Y CA 0.249 58.319 58.100 -0.050 0.000 1.217 43 Y CB 0.814 39.226 38.460 -0.080 0.000 1.432 43 Y HN 0.116 nan 8.280 nan 0.000 0.461 44 G N 0.250 109.128 108.800 0.131 0.000 2.594 44 G HA2 0.433 4.397 3.960 0.007 0.000 0.422 44 G HA3 0.433 4.397 3.960 0.007 0.000 0.422 44 G C -0.313 174.599 174.900 0.019 0.000 1.190 44 G CA -0.331 44.800 45.100 0.050 0.000 1.234 44 G HN 0.777 nan 8.290 nan 0.000 0.584 45 G N 0.517 109.309 108.800 -0.014 0.000 2.562 45 G HA2 0.802 4.767 3.960 0.007 0.000 0.190 45 G HA3 0.802 4.767 3.960 0.007 0.000 0.190 45 G C -0.257 174.584 174.900 -0.097 0.000 1.196 45 G CA 0.579 45.630 45.100 -0.082 0.000 0.986 45 G HN 0.726 nan 8.290 nan 0.000 0.512 46 K N -1.390 118.991 120.400 -0.032 0.000 2.769 46 K HA 0.938 5.262 4.320 0.007 0.000 0.313 46 K C 0.114 176.800 176.600 0.143 0.000 0.981 46 K CA 0.532 56.860 56.287 0.069 0.000 1.048 46 K CB 0.583 33.181 32.500 0.163 0.000 3.495 46 K HN 1.507 nan 8.250 nan 0.000 1.181 47 A N -0.544 122.402 122.820 0.211 0.000 2.696 47 A HA 0.684 5.008 4.320 0.007 0.000 0.296 47 A C -1.465 176.184 177.584 0.108 0.000 1.043 47 A CA -0.163 51.959 52.037 0.142 0.000 0.574 47 A CB -0.306 18.752 19.000 0.096 0.000 1.509 47 A HN 1.441 nan 8.150 nan 0.000 0.670 48 A N -2.228 120.636 122.820 0.073 0.000 2.436 48 A HA 0.252 4.576 4.320 0.007 0.000 0.686 48 A C 0.428 178.031 177.584 0.031 0.000 0.139 48 A CA 0.906 52.972 52.037 0.048 0.000 0.026 48 A CB -1.886 17.137 19.000 0.037 0.000 3.974 48 A HN 2.225 nan 8.150 nan 0.000 0.548 49 T N 1.440 116.013 114.554 0.032 0.000 3.134 49 T HA 0.451 4.806 4.350 0.007 0.000 0.260 49 T C 0.640 175.334 174.700 -0.011 0.000 1.027 49 T CA 0.923 63.039 62.100 0.026 0.000 0.913 49 T CB -0.364 68.555 68.868 0.084 0.000 1.046 49 T HN 0.685 nan 8.240 nan 0.000 0.553 50 L N 1.700 122.917 121.223 -0.009 0.000 3.186 50 L HA 0.376 4.720 4.340 0.007 0.000 0.292 50 L C 0.005 176.856 176.870 -0.031 0.000 1.303 50 L CA -0.739 54.088 54.840 -0.022 0.000 0.940 50 L CB -0.029 42.038 42.059 0.014 0.000 1.358 50 L HN 0.128 nan 8.230 nan 0.000 0.581 51 E N -0.250 119.916 120.200 -0.057 0.000 2.569 51 E HA 0.147 4.501 4.350 0.007 0.000 0.258 51 E C 0.553 177.089 176.600 -0.108 0.000 1.390 51 E CA -0.314 56.043 56.400 -0.073 0.000 1.049 51 E CB 0.836 30.473 29.700 -0.105 0.000 1.009 51 E HN 0.048 nan 8.360 nan 0.000 0.580 52 K N -0.441 119.844 120.400 -0.192 0.000 2.088 52 K HA -0.017 4.308 4.320 0.007 0.000 0.201 52 K C 0.542 177.045 176.600 -0.162 0.000 1.054 52 K CA 0.660 56.819 56.287 -0.214 0.000 1.025 52 K CB -0.101 32.150 32.500 -0.416 0.000 1.258 52 K HN 0.609 nan 8.250 nan 0.000 0.456 53 H N 0.547 119.363 119.070 -0.424 0.000 3.212 53 H HA 0.229 4.789 4.556 0.007 0.000 0.214 53 H C -2.769 172.383 175.328 -0.293 0.000 1.287 53 H CA -1.194 54.682 56.048 -0.287 0.000 1.391 53 H CB 0.259 29.913 29.762 -0.181 0.000 2.270 53 H HN 0.109 nan 8.280 nan 0.000 0.582 54 P HA 0.022 nan 4.420 nan 0.000 0.270 54 P C -0.318 176.832 177.300 -0.252 0.000 1.216 54 P CA 0.807 63.737 63.100 -0.284 0.000 0.788 54 P CB 0.780 32.344 31.700 -0.228 0.000 0.883 60 V N 3.832 123.501 119.914 -0.410 0.000 2.380 60 V HA 0.534 4.658 4.120 0.007 0.000 0.286 60 V C -0.521 175.349 176.094 -0.373 0.000 1.015 60 V CA -0.211 61.884 62.300 -0.342 0.000 0.834 60 V CB 1.234 32.891 31.823 -0.277 0.000 1.009 60 V HN 0.772 nan 8.190 nan 0.000 0.428 61 F N 3.591 123.324 119.950 -0.361 0.000 2.444 61 F HA 0.313 4.844 4.527 0.007 0.000 0.360 61 F C 0.618 176.395 175.800 -0.040 0.000 1.106 61 F CA -0.125 57.733 58.000 -0.237 0.000 1.170 61 F CB 1.314 40.108 39.000 -0.343 0.000 1.113 61 F HN 0.232 nan 8.300 nan 0.000 0.521 62 V N 6.672 126.715 119.914 0.215 0.000 2.218 62 V HA 0.175 4.300 4.120 0.007 0.000 0.261 62 V C 0.360 176.617 176.094 0.273 0.000 1.142 62 V CA -0.343 62.104 62.300 0.244 0.000 0.965 62 V CB -0.372 31.640 31.823 0.315 0.000 1.190 62 V HN 0.521 nan 8.190 nan 0.000 0.478 63 I N 5.382 126.108 120.570 0.259 0.000 2.206 63 I HA 0.321 4.495 4.170 0.007 0.000 0.292 63 I C 0.002 176.226 176.117 0.178 0.000 1.156 63 I CA -0.058 61.378 61.300 0.226 0.000 1.356 63 I CB 0.128 38.263 38.000 0.225 0.000 1.494 63 I HN 0.453 nan 8.210 nan 0.000 0.601 64 V N 2.658 122.676 119.914 0.174 0.000 3.114 64 V HA 0.660 4.784 4.120 0.007 0.000 0.308 64 V C -2.764 173.420 176.094 0.151 0.000 1.168 64 V CA -2.648 59.753 62.300 0.167 0.000 1.015 64 V CB 1.531 33.470 31.823 0.193 0.000 1.050 64 V HN 0.199 nan 8.190 nan 0.000 0.433 65 P HA -0.012 nan 4.420 nan 0.000 0.262 65 P C 0.163 177.455 177.300 -0.013 0.000 1.151 65 P CA 0.826 63.981 63.100 0.091 0.000 0.757 65 P CB 0.169 31.963 31.700 0.158 0.000 0.754 66 D N 1.495 121.859 120.400 -0.061 0.000 2.280 66 D HA -0.211 4.433 4.640 0.007 0.000 0.206 66 D C 1.810 177.987 176.300 -0.206 0.000 0.988 66 D CA 1.061 54.985 54.000 -0.128 0.000 0.886 66 D CB -0.061 40.679 40.800 -0.100 0.000 0.914 66 D HN 0.350 nan 8.370 nan 0.000 0.473 67 R N -0.940 119.356 120.500 -0.340 0.000 2.189 67 R HA -0.075 4.270 4.340 0.007 0.000 0.218 67 R C 0.713 176.572 176.300 -0.735 0.000 1.074 67 R CA 0.961 56.691 56.100 -0.616 0.000 0.991 67 R CB 0.138 29.886 30.300 -0.921 0.000 0.883 67 R HN 0.371 nan 8.270 nan 0.000 0.457 68 Y N -1.774 118.527 120.300 0.001 0.000 2.471 68 Y HA 0.229 4.783 4.550 0.007 0.000 0.249 68 Y C 1.503 177.425 175.900 0.037 0.000 1.116 68 Y CA -0.604 57.507 58.100 0.018 0.000 1.240 68 Y CB 0.264 38.740 38.460 0.028 0.000 1.251 68 Y HN -0.110 nan 8.280 nan 0.000 0.527 69 I N 1.033 121.660 120.570 0.097 0.000 2.113 69 I HA -0.427 3.748 4.170 0.007 0.000 0.242 69 I C 2.555 178.779 176.117 0.178 0.000 1.057 69 I CA 2.008 63.372 61.300 0.106 0.000 1.314 69 I CB -0.243 37.697 38.000 -0.100 0.000 1.022 69 I HN 0.206 nan 8.210 nan 0.000 0.408 70 K N 0.427 120.870 120.400 0.072 0.000 1.973 70 K HA -0.233 4.092 4.320 0.007 0.000 0.212 70 K C 2.301 179.001 176.600 0.167 0.000 1.047 70 K CA 2.331 58.696 56.287 0.129 0.000 0.937 70 K CB -0.398 32.121 32.500 0.032 0.000 0.721 70 K HN 0.350 nan 8.250 nan 0.000 0.440 71 T N 0.082 114.716 114.554 0.132 0.000 2.570 71 T HA -0.189 4.165 4.350 0.007 0.000 0.266 71 T C 1.942 176.735 174.700 0.156 0.000 1.071 71 T CA 2.490 64.669 62.100 0.131 0.000 1.172 71 T CB -0.674 68.274 68.868 0.134 0.000 0.864 71 T HN 0.091 nan 8.240 nan 0.000 0.421 72 V N 2.516 122.538 119.914 0.179 0.000 2.278 72 V HA -0.222 3.902 4.120 0.007 0.000 0.251 72 V C 3.214 179.411 176.094 0.172 0.000 1.062 72 V CA 2.329 64.740 62.300 0.185 0.000 1.038 72 V CB -1.592 30.340 31.823 0.183 0.000 0.646 72 V HN 0.784 nan 8.190 nan 0.000 0.447 73 A N -0.239 122.690 122.820 0.182 0.000 2.070 73 A HA -0.187 4.138 4.320 0.007 0.000 0.220 73 A C 1.800 179.414 177.584 0.049 0.000 1.159 73 A CA 1.954 54.055 52.037 0.105 0.000 0.656 73 A CB -0.581 18.566 19.000 0.245 0.000 0.800 73 A HN 0.625 nan 8.150 nan 0.000 0.453 74 N N -1.737 117.027 118.700 0.108 0.000 2.280 74 N HA 0.070 4.814 4.740 0.007 0.000 0.192 74 N C 0.773 176.349 175.510 0.109 0.000 1.109 74 N CA 0.541 53.641 53.050 0.082 0.000 0.855 74 N CB 0.054 38.597 38.487 0.093 0.000 0.974 74 N HN 0.707 nan 8.380 nan 0.000 0.482 75 H N -0.644 118.429 119.070 0.005 0.000 2.784 75 H HA 0.372 4.932 4.556 0.007 0.000 0.273 75 H C 1.154 176.468 175.328 -0.023 0.000 1.112 75 H CA 0.106 56.152 56.048 -0.003 0.000 1.162 75 H CB 0.164 29.931 29.762 0.009 0.000 1.586 75 H HN 0.014 nan 8.280 nan 0.000 0.548 76 L N -0.495 120.668 121.223 -0.101 0.000 2.253 76 L HA 0.136 4.480 4.340 0.007 0.000 0.205 76 L C 0.150 176.902 176.870 -0.196 0.000 1.078 76 L CA 0.186 54.923 54.840 -0.172 0.000 0.805 76 L CB -0.324 41.653 42.059 -0.137 0.000 0.963 76 L HN 0.257 nan 8.230 nan 0.000 0.459 77 N N 1.812 120.421 118.700 -0.151 0.000 2.639 77 N HA -0.190 4.554 4.740 0.007 0.000 0.305 77 N C -1.128 174.264 175.510 -0.197 0.000 1.282 77 N CA 0.059 53.027 53.050 -0.136 0.000 0.691 77 N CB -0.402 38.035 38.487 -0.083 0.000 1.022 77 N HN 0.197 nan 8.380 nan 0.000 0.531 78 L N 0.107 121.165 121.223 -0.275 0.000 2.600 78 L HA 0.747 5.092 4.340 0.007 0.000 0.257 78 L C 0.419 177.079 176.870 -0.351 0.000 1.048 78 L CA -1.214 53.278 54.840 -0.580 0.000 0.869 78 L CB 1.948 43.585 42.059 -0.703 0.000 1.482 78 L HN 0.383 nan 8.230 nan 0.000 0.408 79 G N -0.906 107.702 108.800 -0.321 0.000 2.461 79 G HA2 0.513 4.477 3.960 0.007 0.000 0.323 79 G HA3 0.513 4.477 3.960 0.007 0.000 0.323 79 G C -1.062 173.797 174.900 -0.069 0.000 1.229 79 G CA -0.160 44.903 45.100 -0.062 0.000 0.941 79 G HN 0.796 nan 8.290 nan 0.000 0.477 80 D N -0.680 119.672 120.400 -0.079 0.000 4.044 80 D HA 0.219 4.864 4.640 0.007 0.000 0.242 80 D C -0.184 176.048 176.300 -0.114 0.000 1.076 80 D CA 1.657 55.609 54.000 -0.080 0.000 1.171 80 D CB -0.973 39.800 40.800 -0.046 0.000 0.866 80 D HN 1.370 nan 8.370 nan 0.000 0.413 81 A N 2.324 125.055 122.820 -0.148 0.000 2.534 81 A HA 0.508 4.832 4.320 0.007 0.000 0.300 81 A C -0.471 176.981 177.584 -0.221 0.000 1.054 81 A CA -0.468 51.459 52.037 -0.184 0.000 0.858 81 A CB 1.165 20.038 19.000 -0.212 0.000 1.333 81 A HN 0.517 nan 8.150 nan 0.000 0.391 82 V N 3.382 123.162 119.914 -0.224 0.000 2.655 82 V HA 0.217 4.341 4.120 0.007 0.000 0.300 82 V C 0.388 176.278 176.094 -0.340 0.000 1.044 82 V CA 0.316 62.467 62.300 -0.248 0.000 1.095 82 V CB 0.885 32.570 31.823 -0.230 0.000 0.952 82 V HN 0.694 nan 8.190 nan 0.000 0.485 83 L N 5.854 126.857 121.223 -0.367 0.000 2.322 83 L HA 0.789 5.133 4.340 0.007 0.000 0.279 83 L C -0.439 176.264 176.870 -0.279 0.000 1.036 83 L CA -0.639 53.900 54.840 -0.502 0.000 0.807 83 L CB 1.859 43.314 42.059 -1.006 0.000 1.226 83 L HN 0.622 nan 8.230 nan 0.000 0.433 84 V N -0.537 119.235 119.914 -0.236 0.000 2.851 84 V HA 0.616 4.740 4.120 0.007 0.000 0.307 84 V C -1.158 174.948 176.094 0.020 0.000 1.129 84 V CA -0.656 61.535 62.300 -0.182 0.000 0.932 84 V CB 1.606 33.076 31.823 -0.588 0.000 1.024 84 V HN 0.935 nan 8.190 nan 0.000 0.426 85 H N 1.475 120.618 119.070 0.121 0.000 2.812 85 H HA 0.796 5.357 4.556 0.008 0.000 0.355 85 H C -0.055 175.337 175.328 0.107 0.000 1.207 85 H CA -0.662 55.456 56.048 0.116 0.000 1.217 85 H CB 1.626 31.401 29.762 0.020 0.000 1.874 85 H HN 0.641 nan 8.280 nan 0.000 0.581 86 C N 0.229 119.779 119.300 0.418 0.000 2.881 86 C HA 0.402 4.866 4.460 0.007 0.000 0.290 86 C C 0.852 176.126 174.990 0.473 0.000 1.362 86 C CA -0.136 59.121 59.018 0.399 0.000 1.757 86 C CB -1.518 26.436 27.740 0.358 0.000 2.265 86 C HN 0.806 nan 8.230 nan 0.000 0.600 87 S N 1.289 117.276 115.700 0.478 0.000 2.546 87 S HA 0.315 4.789 4.470 0.007 0.000 0.290 87 S C 1.424 176.151 174.600 0.212 0.000 1.290 87 S CA 0.699 59.033 58.200 0.224 0.000 1.069 87 S CB 0.700 63.824 63.200 -0.128 0.000 0.846 87 S HN 0.659 nan 8.310 nan 0.000 0.495 88 G N 3.591 112.435 108.800 0.073 0.000 2.551 88 G HA2 0.016 3.980 3.960 0.007 0.000 0.216 88 G HA3 0.016 3.980 3.960 0.007 0.000 0.216 88 G C 0.808 175.632 174.900 -0.126 0.000 1.137 88 G CA 0.230 45.125 45.100 -0.341 0.000 0.798 88 G HN 0.725 nan 8.290 nan 0.000 0.536 89 F N 0.588 120.298 119.950 -0.399 0.000 2.390 89 F HA 0.475 5.007 4.527 0.008 0.000 0.281 89 F C 1.092 176.801 175.800 -0.153 0.000 1.016 89 F CA -0.738 57.046 58.000 -0.360 0.000 1.286 89 F CB -0.246 38.441 39.000 -0.522 0.000 1.134 89 F HN -0.190 nan 8.300 nan 0.000 0.597 90 L N 0.859 121.956 121.223 -0.210 0.000 2.483 90 L HA 0.133 4.477 4.340 0.007 0.000 0.275 90 L C 0.588 177.370 176.870 -0.146 0.000 1.220 90 L CA -0.012 54.647 54.840 -0.302 0.000 0.833 90 L CB 0.374 42.225 42.059 -0.348 0.000 1.102 90 L HN 0.097 nan 8.230 nan 0.000 0.490 91 S N -0.564 115.053 115.700 -0.139 0.000 2.638 91 S HA 0.238 4.712 4.470 0.007 0.000 0.298 91 S C 1.043 175.681 174.600 0.063 0.000 1.111 91 S CA -0.203 57.966 58.200 -0.053 0.000 1.027 91 S CB 1.647 64.766 63.200 -0.136 0.000 1.064 91 S HN 0.741 nan 8.310 nan 0.000 0.525 92 S N 2.453 118.084 115.700 -0.115 0.000 2.365 92 S HA -0.193 4.281 4.470 0.007 0.000 0.225 92 S C 1.352 175.892 174.600 -0.099 0.000 1.039 92 S CA 1.699 59.769 58.200 -0.217 0.000 1.033 92 S CB -1.006 62.087 63.200 -0.179 0.000 0.887 92 S HN 0.857 nan 8.310 nan 0.000 0.447 93 E N 0.821 120.981 120.200 -0.066 0.000 2.352 93 E HA -0.158 4.197 4.350 0.007 0.000 0.203 93 E C 1.716 178.294 176.600 -0.037 0.000 1.024 93 E CA 1.032 57.411 56.400 -0.034 0.000 0.842 93 E CB -0.484 29.186 29.700 -0.050 0.000 0.753 93 E HN 0.702 nan 8.360 nan 0.000 0.508 94 I N -0.041 120.462 120.570 -0.111 0.000 2.850 94 I HA -0.230 3.944 4.170 0.007 0.000 0.266 94 I C 1.253 177.343 176.117 -0.045 0.000 1.257 94 I CA 0.847 62.068 61.300 -0.132 0.000 1.465 94 I CB 0.009 37.862 38.000 -0.246 0.000 1.091 94 I HN 0.109 nan 8.210 nan 0.000 0.467 95 F N 1.280 121.241 119.950 0.018 0.000 2.512 95 F HA 0.028 4.558 4.527 0.006 0.000 0.296 95 F C 0.915 176.704 175.800 -0.017 0.000 1.110 95 F CA -0.323 57.678 58.000 0.001 0.000 1.446 95 F CB 0.200 39.191 39.000 -0.015 0.000 1.092 95 F HN -0.133 nan 8.300 nan 0.000 0.554 96 K N 2.437 122.931 120.400 0.157 0.000 4.040 96 K HA -0.235 4.089 4.320 0.007 0.000 0.279 96 K C -0.467 176.166 176.600 0.055 0.000 0.890 96 K CA 0.782 57.115 56.287 0.076 0.000 0.782 96 K CB -1.086 31.446 32.500 0.053 0.000 1.613 96 K HN 0.403 nan 8.250 nan 0.000 0.440 97 K N -0.848 119.578 120.400 0.043 0.000 2.555 97 K HA 0.253 4.577 4.320 0.007 0.000 0.279 97 K C 0.716 177.305 176.600 -0.020 0.000 0.986 97 K CA -0.163 56.120 56.287 -0.006 0.000 0.880 97 K CB 1.707 34.178 32.500 -0.048 0.000 1.474 97 K HN -0.061 nan 8.250 nan 0.000 0.433 98 S N 0.031 115.708 115.700 -0.039 0.000 2.428 98 S HA 0.054 4.528 4.470 0.007 0.000 0.230 98 S C 0.623 175.189 174.600 -0.056 0.000 1.014 98 S CA 1.251 59.426 58.200 -0.042 0.000 0.957 98 S CB -0.133 63.041 63.200 -0.043 0.000 0.784 98 S HN 0.589 nan 8.310 nan 0.000 0.499 99 G N 2.224 110.977 108.800 -0.080 0.000 3.205 99 G HA2 0.575 4.540 3.960 0.007 0.000 0.343 99 G HA3 0.575 4.540 3.960 0.007 0.000 0.343 99 G C -0.481 174.348 174.900 -0.117 0.000 1.305 99 G CA -0.901 44.139 45.100 -0.100 0.000 1.120 99 G HN 0.542 nan 8.290 nan 0.000 0.472 100 R N 0.681 121.134 120.500 -0.078 0.000 2.930 100 R HA 0.953 5.298 4.340 0.007 0.000 0.257 100 R C -0.616 175.633 176.300 -0.086 0.000 1.107 100 R CA -0.918 55.157 56.100 -0.042 0.000 0.999 100 R CB 1.810 32.165 30.300 0.091 0.000 1.209 100 R HN 0.654 nan 8.270 nan 0.000 0.486 101 A N 0.009 122.772 122.820 -0.095 0.000 2.515 101 A HA 0.593 4.917 4.320 0.007 0.000 0.292 101 A C -1.556 175.850 177.584 -0.297 0.000 1.065 101 A CA -0.495 51.430 52.037 -0.186 0.000 0.641 101 A CB 1.529 20.399 19.000 -0.217 0.000 1.306 101 A HN 0.660 nan 8.150 nan 0.000 0.441 102 S N -0.118 115.401 115.700 -0.302 0.000 2.689 102 S HA 0.610 5.085 4.470 0.007 0.000 0.274 102 S C -1.600 172.907 174.600 -0.154 0.000 1.176 102 S CA -0.263 57.718 58.200 -0.364 0.000 1.014 102 S CB 0.595 63.556 63.200 -0.399 0.000 1.071 102 S HN 1.522 nan 8.310 nan 0.000 0.478 103 I N 5.661 126.209 120.570 -0.036 0.000 2.382 103 I HA 0.495 4.670 4.170 0.007 0.000 0.286 103 I C -0.961 175.361 176.117 0.341 0.000 1.002 103 I CA -0.434 60.932 61.300 0.110 0.000 1.135 103 I CB 0.852 38.892 38.000 0.067 0.000 1.288 103 I HN 0.808 nan 8.210 nan 0.000 0.448 104 H N 9.146 128.410 119.070 0.323 0.000 2.762 104 H HA 0.486 5.046 4.556 0.006 0.000 0.310 104 H C -2.804 172.837 175.328 0.522 0.000 1.004 104 H CA -2.137 54.161 56.048 0.416 0.000 1.267 104 H CB 1.978 31.956 29.762 0.360 0.000 1.437 104 H HN 0.353 nan 8.280 nan 0.000 0.498 105 P HA 0.117 nan 4.420 nan 0.000 0.287 105 P C -0.861 176.311 177.300 -0.213 0.000 1.307 105 P CA -0.605 62.441 63.100 -0.089 0.000 0.777 105 P CB 0.768 32.603 31.700 0.226 0.000 0.883 106 N N 3.884 122.524 118.700 -0.099 0.000 2.508 106 N HA 0.389 5.133 4.740 0.007 0.000 0.253 106 N C -0.779 174.780 175.510 0.083 0.000 1.145 106 N CA 0.374 53.454 53.050 0.051 0.000 0.973 106 N CB -0.443 38.111 38.487 0.112 0.000 1.305 106 N HN 0.409 nan 8.380 nan 0.000 0.506 107 F N -0.255 119.603 119.950 -0.154 0.000 2.799 107 F HA 0.321 4.852 4.527 0.007 0.000 0.316 107 F C -0.960 174.593 175.800 -0.412 0.000 1.155 107 F CA -0.888 56.888 58.000 -0.374 0.000 0.916 107 F CB 1.135 39.734 39.000 -0.668 0.000 1.294 107 F HN 0.042 nan 8.300 nan 0.000 0.447 108 S N 2.622 118.062 115.700 -0.432 0.000 2.437 108 S HA 0.771 5.246 4.470 0.007 0.000 0.305 108 S C -1.051 173.372 174.600 -0.295 0.000 1.109 108 S CA -0.266 57.806 58.200 -0.213 0.000 1.099 108 S CB 0.228 63.312 63.200 -0.192 0.000 1.004 108 S HN 0.375 nan 8.310 nan 0.000 0.475 113 E N 2.091 122.347 120.200 0.093 0.000 2.077 113 E HA -0.180 4.174 4.350 0.007 0.000 0.193 113 E C 1.041 177.708 176.600 0.111 0.000 0.989 113 E CA 2.214 58.688 56.400 0.124 0.000 0.800 113 E CB 0.310 30.082 29.700 0.119 0.000 0.746 113 E HN 0.556 nan 8.360 nan 0.000 0.452 114 K N -0.199 120.248 120.400 0.078 0.000 2.361 114 K HA 0.283 4.607 4.320 0.007 0.000 0.196 114 K C 1.762 178.389 176.600 0.046 0.000 1.039 114 K CA 0.767 57.093 56.287 0.066 0.000 1.001 114 K CB -0.191 32.340 32.500 0.051 0.000 0.795 114 K HN 0.165 nan 8.250 nan 0.000 0.495 115 A N 1.220 124.067 122.820 0.046 0.000 2.076 115 A HA -0.100 4.225 4.320 0.007 0.000 0.220 115 A C 1.380 178.965 177.584 0.002 0.000 1.160 115 A CA 0.998 53.073 52.037 0.064 0.000 0.653 115 A CB -0.821 18.246 19.000 0.111 0.000 0.801 115 A HN 0.259 nan 8.150 nan 0.000 0.455 116 L N 0.277 121.454 121.223 -0.078 0.000 2.855 116 L HA 0.076 4.420 4.340 0.007 0.000 0.257 116 L C 0.871 177.736 176.870 -0.008 0.000 1.206 116 L CA -0.081 54.630 54.840 -0.215 0.000 1.042 116 L CB -0.956 41.045 42.059 -0.096 0.000 1.321 116 L HN 0.559 nan 8.230 nan 0.000 0.417 120 D N 2.454 122.873 120.400 0.032 0.000 2.218 120 D HA -0.195 4.449 4.640 0.007 0.000 0.204 120 D C 0.704 177.040 176.300 0.059 0.000 0.976 120 D CA 1.389 55.424 54.000 0.059 0.000 0.853 120 D CB -0.122 40.707 40.800 0.048 0.000 0.939 120 D HN 0.595 nan 8.370 nan 0.000 0.481 121 Q N 0.671 120.490 119.800 0.032 0.000 2.715 121 Q HA 0.328 4.673 4.340 0.007 0.000 0.399 121 Q C -0.552 175.466 176.000 0.029 0.000 1.017 121 Q CA -0.316 55.516 55.803 0.048 0.000 1.077 121 Q CB 0.105 28.885 28.738 0.070 0.000 1.350 121 Q HN 0.335 nan 8.270 nan 0.000 0.421 122 I N 1.504 122.043 120.570 -0.051 0.000 2.466 122 I HA 0.254 4.428 4.170 0.007 0.000 0.279 122 I C -0.468 175.471 176.117 -0.297 0.000 1.033 122 I CA -1.137 60.036 61.300 -0.212 0.000 1.123 122 I CB 1.962 39.683 38.000 -0.465 0.000 1.237 122 I HN 0.111 nan 8.210 nan 0.000 0.460 123 V N 6.678 126.539 119.914 -0.087 0.000 2.521 123 V HA 0.132 4.257 4.120 0.007 0.000 0.286 123 V C -0.005 176.084 176.094 -0.008 0.000 1.034 123 V CA 0.296 62.644 62.300 0.080 0.000 1.045 123 V CB 0.238 32.204 31.823 0.238 0.000 0.974 123 V HN 0.332 nan 8.190 nan 0.000 0.480 124 F N 2.396 122.512 119.950 0.277 0.000 2.399 124 F HA 0.619 5.150 4.527 0.007 0.000 0.334 124 F C 0.967 176.773 175.800 0.010 0.000 1.097 124 F CA -0.342 57.778 58.000 0.200 0.000 1.076 124 F CB 1.467 40.583 39.000 0.194 0.000 1.162 124 F HN 0.524 nan 8.300 nan 0.000 0.495 125 G N 4.875 113.826 108.800 0.252 0.000 2.504 125 G HA2 0.576 4.540 3.960 0.007 0.000 0.326 125 G HA3 0.576 4.540 3.960 0.007 0.000 0.326 125 G C -0.761 174.070 174.900 -0.114 0.000 1.073 125 G CA -0.481 44.527 45.100 -0.152 0.000 1.030 125 G HN 0.487 nan 8.290 nan 0.000 0.448 126 L N 1.278 122.391 121.223 -0.182 0.000 2.365 126 L HA 0.812 5.156 4.340 0.007 0.000 0.267 126 L C 0.092 176.851 176.870 -0.186 0.000 1.033 126 L CA -1.020 53.733 54.840 -0.144 0.000 0.802 126 L CB 1.928 43.895 42.059 -0.153 0.000 1.267 126 L HN 0.412 nan 8.230 nan 0.000 0.457 127 E N 0.716 120.817 120.200 -0.165 0.000 3.311 127 E HA 0.343 4.697 4.350 0.007 0.000 0.384 127 E C -1.818 174.691 176.600 -0.152 0.000 0.981 127 E CA -0.056 56.252 56.400 -0.153 0.000 0.754 127 E CB 1.072 30.656 29.700 -0.193 0.000 1.369 127 E HN 0.810 nan 8.360 nan 0.000 0.448 128 G N 2.400 111.126 108.800 -0.122 0.000 2.921 128 G HA2 0.339 4.303 3.960 0.007 0.000 0.291 128 G HA3 0.339 4.303 3.960 0.007 0.000 0.291 128 G C -0.487 174.360 174.900 -0.088 0.000 1.370 128 G CA -0.442 44.585 45.100 -0.122 0.000 0.847 128 G HN 0.430 nan 8.290 nan 0.000 0.532 129 D N -0.816 119.533 120.400 -0.084 0.000 2.349 129 D HA 0.298 4.942 4.640 0.007 0.000 0.239 129 D C 1.773 178.038 176.300 -0.059 0.000 1.315 129 D CA 0.658 54.619 54.000 -0.064 0.000 0.937 129 D CB 0.872 41.632 40.800 -0.066 0.000 1.133 129 D HN 0.488 nan 8.370 nan 0.000 0.489 130 E N 0.765 120.937 120.200 -0.047 0.000 2.031 130 E HA -0.211 4.144 4.350 0.007 0.000 0.193 130 E C 2.023 178.595 176.600 -0.047 0.000 0.994 130 E CA 1.949 58.325 56.400 -0.040 0.000 0.800 130 E CB -0.678 29.003 29.700 -0.032 0.000 0.752 130 E HN 0.696 nan 8.360 nan 0.000 0.447 131 R N -0.592 119.875 120.500 -0.054 0.000 2.300 131 R HA 0.277 4.622 4.340 0.007 0.000 0.199 131 R C 2.305 178.555 176.300 -0.084 0.000 0.920 131 R CA 0.739 56.802 56.100 -0.062 0.000 1.046 131 R CB 0.123 30.388 30.300 -0.058 0.000 0.984 131 R HN 0.270 nan 8.270 nan 0.000 0.493 132 G N 1.307 110.051 108.800 -0.094 0.000 2.603 132 G HA2 -0.095 3.870 3.960 0.007 0.000 0.214 132 G HA3 -0.095 3.870 3.960 0.007 0.000 0.214 132 G C 1.220 176.039 174.900 -0.135 0.000 1.140 132 G CA -0.135 44.889 45.100 -0.126 0.000 0.800 132 G HN 0.197 nan 8.290 nan 0.000 0.533 133 L N 2.006 123.165 121.223 -0.107 0.000 2.005 133 L HA 0.098 4.442 4.340 0.007 0.000 0.207 133 L C 0.072 176.876 176.870 -0.111 0.000 1.072 133 L CA 1.723 56.498 54.840 -0.107 0.000 0.744 133 L CB -0.784 41.231 42.059 -0.073 0.000 0.895 133 L HN 0.051 nan 8.230 nan 0.000 0.433 134 P HA -0.181 nan 4.420 nan 0.000 0.223 134 P C 1.934 179.175 177.300 -0.099 0.000 1.144 134 P CA 1.624 64.678 63.100 -0.076 0.000 0.783 134 P CB -0.112 31.558 31.700 -0.050 0.000 0.771 135 I N -0.977 119.519 120.570 -0.123 0.000 2.353 135 I HA -0.134 4.040 4.170 0.007 0.000 0.248 135 I C 2.384 178.407 176.117 -0.156 0.000 1.119 135 I CA 1.027 62.245 61.300 -0.138 0.000 1.417 135 I CB -0.303 37.592 38.000 -0.176 0.000 1.078 135 I HN -0.173 nan 8.210 nan 0.000 0.421 136 V N 0.371 120.171 119.914 -0.191 0.000 2.725 136 V HA -0.137 3.987 4.120 0.007 0.000 0.247 136 V C 2.357 178.280 176.094 -0.286 0.000 1.058 136 V CA 1.196 63.367 62.300 -0.213 0.000 1.080 136 V CB -0.358 31.331 31.823 -0.222 0.000 0.713 136 V HN 0.291 nan 8.190 nan 0.000 0.465 137 K N 0.429 120.660 120.400 -0.281 0.000 2.063 137 K HA -0.259 4.065 4.320 0.007 0.000 0.208 137 K C 2.203 178.616 176.600 -0.313 0.000 1.048 137 K CA 1.733 57.787 56.287 -0.389 0.000 0.928 137 K CB -0.071 32.321 32.500 -0.181 0.000 0.713 137 K HN 0.214 nan 8.250 nan 0.000 0.442 138 K N 1.021 121.325 120.400 -0.161 0.000 2.057 138 K HA -0.047 4.277 4.320 0.007 0.000 0.206 138 K C 1.725 178.277 176.600 -0.079 0.000 1.050 138 K CA 1.262 57.503 56.287 -0.078 0.000 0.935 138 K CB -0.107 32.362 32.500 -0.052 0.000 0.715 138 K HN 0.125 nan 8.250 nan 0.000 0.439 139 I N 0.271 120.773 120.570 -0.114 0.000 2.252 139 I HA -0.238 3.937 4.170 0.007 0.000 0.245 139 I C 2.239 178.265 176.117 -0.151 0.000 1.102 139 I CA 1.174 62.424 61.300 -0.083 0.000 1.385 139 I CB -0.395 37.587 38.000 -0.029 0.000 1.064 139 I HN 0.250 nan 8.210 nan 0.000 0.414 140 A N 0.100 122.723 122.820 -0.329 0.000 1.933 140 A HA -0.212 4.112 4.320 0.007 0.000 0.218 140 A C 2.246 179.885 177.584 0.090 0.000 1.175 140 A CA 1.397 53.216 52.037 -0.363 0.000 0.628 140 A CB -0.449 18.217 19.000 -0.557 0.000 0.814 140 A HN 0.296 nan 8.150 nan 0.000 0.444 141 E N 0.232 120.499 120.200 0.111 0.000 2.160 141 E HA -0.181 4.173 4.350 0.007 0.000 0.195 141 E C 1.864 178.567 176.600 0.172 0.000 0.991 141 E CA 1.273 57.848 56.400 0.291 0.000 0.810 141 E CB -0.150 29.691 29.700 0.234 0.000 0.742 141 E HN 0.766 nan 8.360 nan 0.000 0.466 142 E N -0.142 120.114 120.200 0.093 0.000 2.011 142 E HA -0.064 4.290 4.350 0.007 0.000 0.191 142 E C 2.389 179.043 176.600 0.090 0.000 0.979 142 E CA 0.606 57.049 56.400 0.072 0.000 0.822 142 E CB -0.228 29.493 29.700 0.035 0.000 0.782 142 E HN 0.182 nan 8.360 nan 0.000 0.459 143 I N 1.155 121.773 120.570 0.079 0.000 2.121 143 I HA -0.281 3.893 4.170 0.007 0.000 0.243 143 I C 0.790 177.032 176.117 0.208 0.000 1.047 143 I CA 1.196 62.565 61.300 0.116 0.000 1.308 143 I CB -0.249 37.845 38.000 0.157 0.000 1.015 143 I HN 0.078 nan 8.210 nan 0.000 0.410 144 S N -0.714 115.174 115.700 0.313 0.000 2.550 144 S HA 0.355 4.829 4.470 0.007 0.000 0.274 144 S C 0.115 174.928 174.600 0.355 0.000 1.110 144 S CA -0.390 57.989 58.200 0.297 0.000 1.013 144 S CB 0.650 64.021 63.200 0.285 0.000 1.152 144 S HN 0.343 nan 8.310 nan 0.000 0.450 145 G N 2.513 111.462 108.800 0.248 0.000 3.270 145 G HA2 0.109 4.073 3.960 0.007 0.000 0.207 145 G HA3 0.109 4.073 3.960 0.007 0.000 0.207 145 G C 0.053 175.043 174.900 0.149 0.000 1.249 145 G CA -0.028 45.210 45.100 0.231 0.000 1.214 145 G HN 0.670 nan 8.290 nan 0.000 0.502 146 K N 0.135 120.694 120.400 0.265 0.000 2.463 146 K HA 0.573 4.898 4.320 0.007 0.000 0.255 146 K C -1.114 175.725 176.600 0.398 0.000 0.942 146 K CA -0.841 55.556 56.287 0.183 0.000 0.814 146 K CB 1.945 34.546 32.500 0.168 0.000 1.122 146 K HN 0.343 nan 8.250 nan 0.000 0.425 147 Y N 0.167 120.659 120.300 0.320 0.000 2.891 147 Y HA 0.647 5.199 4.550 0.004 0.000 0.361 147 Y C -1.931 174.208 175.900 0.398 0.000 1.255 147 Y CA -2.137 56.166 58.100 0.340 0.000 1.103 147 Y CB 0.782 39.424 38.460 0.303 0.000 1.454 147 Y HN 0.479 nan 8.280 nan 0.000 0.449 148 F N -0.761 119.483 119.950 0.489 0.000 2.654 148 F HA 0.647 5.177 4.527 0.005 0.000 0.314 148 F C -2.051 173.906 175.800 0.263 0.000 1.116 148 F CA -1.358 56.828 58.000 0.310 0.000 1.017 148 F CB 0.727 39.836 39.000 0.181 0.000 1.285 148 F HN 0.602 nan 8.300 nan 0.000 0.448 149 V N 5.244 125.339 119.914 0.301 0.000 2.732 149 V HA 0.619 4.743 4.120 0.007 0.000 0.297 149 V C -0.343 175.842 176.094 0.152 0.000 1.060 149 V CA -0.536 61.839 62.300 0.125 0.000 1.038 149 V CB 1.506 33.393 31.823 0.108 0.000 1.003 149 V HN 0.865 nan 8.190 nan 0.000 0.481 150 I N 7.335 127.919 120.570 0.023 0.000 2.619 150 I HA 0.649 4.823 4.170 0.007 0.000 0.292 150 I C -2.589 173.511 176.117 -0.028 0.000 1.100 150 I CA -2.389 58.931 61.300 0.033 0.000 1.043 150 I CB 2.793 40.780 38.000 -0.022 0.000 1.239 150 I HN 0.509 nan 8.210 nan 0.000 0.420 151 P HA 0.106 nan 4.420 nan 0.000 0.269 151 P C 0.132 177.397 177.300 -0.058 0.000 1.215 151 P CA -0.042 63.043 63.100 -0.025 0.000 0.780 151 P CB 1.022 32.719 31.700 -0.005 0.000 0.898 152 S N 0.936 116.595 115.700 -0.067 0.000 2.419 152 S HA -0.162 4.312 4.470 0.007 0.000 0.233 152 S C 1.074 175.623 174.600 -0.085 0.000 1.016 152 S CA 1.543 59.690 58.200 -0.089 0.000 0.974 152 S CB -0.584 62.568 63.200 -0.081 0.000 0.786 152 S HN 0.675 nan 8.310 nan 0.000 0.492 153 E N 0.516 120.682 120.200 -0.057 0.000 2.359 153 E HA 0.162 4.516 4.350 0.007 0.000 0.187 153 E C 0.566 177.148 176.600 -0.031 0.000 1.081 153 E CA 0.128 56.500 56.400 -0.047 0.000 0.929 153 E CB 0.098 29.781 29.700 -0.029 0.000 1.086 153 E HN 0.045 nan 8.360 nan 0.000 0.462 154 K N 0.024 120.404 120.400 -0.033 0.000 2.586 154 K HA 0.155 4.479 4.320 0.007 0.000 0.198 154 K C 0.730 177.341 176.600 0.018 0.000 1.170 154 K CA -0.044 56.247 56.287 0.007 0.000 1.069 154 K CB 0.545 33.065 32.500 0.033 0.000 0.944 154 K HN 0.056 nan 8.250 nan 0.000 0.572 155 K N 1.653 122.020 120.400 -0.056 0.000 2.217 155 K HA 0.030 4.355 4.320 0.007 0.000 0.202 155 K C 1.532 178.165 176.600 0.055 0.000 1.051 155 K CA 1.162 57.411 56.287 -0.064 0.000 0.952 155 K CB 0.319 32.708 32.500 -0.184 0.000 0.736 155 K HN -0.019 nan 8.250 nan 0.000 0.453 156 K N -0.182 120.203 120.400 -0.025 0.000 2.097 156 K HA -0.067 4.257 4.320 0.007 0.000 0.205 156 K C 2.042 178.768 176.600 0.210 0.000 1.050 156 K CA 1.039 57.382 56.287 0.093 0.000 0.938 156 K CB -0.023 32.505 32.500 0.047 0.000 0.718 156 K HN 0.148 nan 8.250 nan 0.000 0.442 157 A N 0.987 123.898 122.820 0.151 0.000 1.855 157 A HA -0.216 4.108 4.320 0.007 0.000 0.215 157 A C 2.055 179.751 177.584 0.187 0.000 1.191 157 A CA 1.389 53.510 52.037 0.139 0.000 0.613 157 A CB -0.955 18.114 19.000 0.115 0.000 0.829 157 A HN 0.433 nan 8.150 nan 0.000 0.442 158 Y N 0.114 120.468 120.300 0.090 0.000 2.069 158 Y HA -0.386 4.169 4.550 0.008 0.000 0.278 158 Y C 2.453 178.422 175.900 0.115 0.000 1.175 158 Y CA 2.843 61.014 58.100 0.120 0.000 1.134 158 Y CB -0.697 37.839 38.460 0.127 0.000 0.965 158 Y HN 0.579 nan 8.280 nan 0.000 0.498 159 H N 0.193 119.382 119.070 0.198 0.000 2.352 159 H HA -0.200 4.360 4.556 0.007 0.000 0.299 159 H C 2.339 177.644 175.328 -0.039 0.000 1.097 159 H CA 2.105 58.178 56.048 0.042 0.000 1.311 159 H CB -0.679 29.247 29.762 0.273 0.000 1.377 159 H HN 0.521 nan 8.280 nan 0.000 0.504 160 L N -0.221 120.962 121.223 -0.067 0.000 1.978 160 L HA -0.300 4.044 4.340 0.007 0.000 0.218 160 L C 2.553 179.243 176.870 -0.301 0.000 1.075 160 L CA 1.739 56.459 54.840 -0.201 0.000 0.767 160 L CB -0.892 41.134 42.059 -0.055 0.000 0.890 160 L HN 0.509 nan 8.230 nan 0.000 0.434 161 A N -0.311 122.394 122.820 -0.192 0.000 1.884 161 A HA -0.320 4.004 4.320 0.007 0.000 0.219 161 A C 2.426 179.853 177.584 -0.262 0.000 1.197 161 A CA 2.406 54.326 52.037 -0.195 0.000 0.637 161 A CB -1.119 17.814 19.000 -0.112 0.000 0.827 161 A HN 0.635 nan 8.150 nan 0.000 0.450 162 A N -0.815 121.826 122.820 -0.299 0.000 1.940 162 A HA -0.034 4.291 4.320 0.007 0.000 0.219 162 A C 2.240 179.646 177.584 -0.296 0.000 1.176 162 A CA 1.953 53.835 52.037 -0.258 0.000 0.631 162 A CB -1.000 17.873 19.000 -0.211 0.000 0.814 162 A HN 0.494 nan 8.150 nan 0.000 0.446 163 V N 0.288 119.930 119.914 -0.453 0.000 2.343 163 V HA -0.285 3.840 4.120 0.007 0.000 0.247 163 V C 2.405 178.119 176.094 -0.633 0.000 1.051 163 V CA 2.050 64.041 62.300 -0.514 0.000 1.036 163 V CB -0.724 30.714 31.823 -0.641 0.000 0.654 163 V HN 0.591 nan 8.190 nan 0.000 0.451 164 I N 0.540 120.656 120.570 -0.758 0.000 2.226 164 I HA -0.210 3.964 4.170 0.007 0.000 0.245 164 I C 2.495 178.485 176.117 -0.212 0.000 1.100 164 I CA 1.632 62.519 61.300 -0.687 0.000 1.374 164 I CB -0.492 37.242 38.000 -0.442 0.000 1.057 164 I HN 0.305 nan 8.210 nan 0.000 0.413 165 A N -1.179 121.530 122.820 -0.184 0.000 2.132 165 A HA -0.026 4.299 4.320 0.007 0.000 0.213 165 A C 2.339 179.879 177.584 -0.072 0.000 1.154 165 A CA 1.298 53.279 52.037 -0.093 0.000 0.753 165 A CB -0.115 18.831 19.000 -0.091 0.000 0.826 165 A HN 0.331 nan 8.150 nan 0.000 0.469 166 S N -0.628 115.013 115.700 -0.099 0.000 2.527 166 S HA 0.015 4.489 4.470 0.007 0.000 0.225 166 S C 1.753 176.343 174.600 -0.017 0.000 1.046 166 S CA 0.704 58.866 58.200 -0.062 0.000 0.929 166 S CB -0.277 62.879 63.200 -0.073 0.000 0.851 166 S HN 0.738 nan 8.310 nan 0.000 0.565 167 N N 0.400 119.093 118.700 -0.011 0.000 2.176 167 N HA 0.097 4.841 4.740 0.007 0.000 0.187 167 N C 1.535 177.169 175.510 0.207 0.000 1.043 167 N CA 1.068 54.168 53.050 0.082 0.000 0.851 167 N CB -0.414 38.129 38.487 0.095 0.000 1.018 167 N HN 0.275 nan 8.380 nan 0.000 0.436 168 F N 1.385 121.297 119.950 -0.063 0.000 2.101 168 F HA -0.226 4.306 4.527 0.008 0.000 0.298 168 F C -0.535 175.240 175.800 -0.043 0.000 1.076 168 F CA 0.968 58.934 58.000 -0.057 0.000 1.248 168 F CB -1.317 37.647 39.000 -0.059 0.000 0.999 168 F HN 0.116 nan 8.300 nan 0.000 0.488 169 P HA -0.167 nan 4.420 nan 0.000 0.216 169 P C 1.702 179.034 177.300 0.053 0.000 1.150 169 P CA 1.358 64.503 63.100 0.074 0.000 0.843 169 P CB -0.057 31.674 31.700 0.052 0.000 0.787 170 V N 0.252 120.199 119.914 0.055 0.000 2.370 170 V HA -0.321 3.804 4.120 0.007 0.000 0.252 170 V C 2.379 178.495 176.094 0.036 0.000 1.068 170 V CA 2.300 64.626 62.300 0.044 0.000 1.061 170 V CB -1.746 30.094 31.823 0.029 0.000 0.656 170 V HN 0.145 nan 8.190 nan 0.000 0.455 171 A N -0.706 122.103 122.820 -0.017 0.000 2.070 171 A HA -0.082 4.242 4.320 0.007 0.000 0.220 171 A C 2.169 179.770 177.584 0.028 0.000 1.159 171 A CA 1.486 53.492 52.037 -0.052 0.000 0.656 171 A CB -0.378 18.520 19.000 -0.169 0.000 0.800 171 A HN 0.553 nan 8.150 nan 0.000 0.453 172 L N -1.319 119.916 121.223 0.020 0.000 2.127 172 L HA -0.044 4.300 4.340 0.007 0.000 0.203 172 L C 3.023 179.923 176.870 0.050 0.000 1.080 172 L CA 0.840 55.694 54.840 0.023 0.000 0.768 172 L CB -0.553 41.512 42.059 0.010 0.000 0.924 172 L HN 0.381 nan 8.230 nan 0.000 0.444 173 A N -0.434 122.429 122.820 0.072 0.000 1.972 173 A HA -0.278 4.046 4.320 0.007 0.000 0.219 173 A C 2.190 179.839 177.584 0.109 0.000 1.169 173 A CA 1.478 53.565 52.037 0.084 0.000 0.635 173 A CB -0.781 18.274 19.000 0.092 0.000 0.810 173 A HN 0.491 nan 8.150 nan 0.000 0.446 174 Y N 0.336 120.627 120.300 -0.016 0.000 2.163 174 Y HA -0.131 4.424 4.550 0.007 0.000 0.288 174 Y C 1.946 177.834 175.900 -0.020 0.000 1.136 174 Y CA 1.803 59.893 58.100 -0.017 0.000 1.147 174 Y CB -0.328 38.111 38.460 -0.036 0.000 0.987 174 Y HN 0.199 nan 8.280 nan 0.000 0.509 175 L N -0.637 120.599 121.223 0.021 0.000 2.012 175 L HA -0.283 4.061 4.340 0.007 0.000 0.210 175 L C 2.520 179.372 176.870 -0.032 0.000 1.073 175 L CA 1.789 56.559 54.840 -0.117 0.000 0.748 175 L CB -0.690 41.279 42.059 -0.150 0.000 0.891 175 L HN 0.208 nan 8.230 nan 0.000 0.431 176 S N -0.575 115.080 115.700 -0.076 0.000 2.355 176 S HA -0.206 4.269 4.470 0.007 0.000 0.222 176 S C 1.914 176.327 174.600 -0.312 0.000 1.031 176 S CA 1.300 59.352 58.200 -0.245 0.000 0.993 176 S CB -0.177 62.874 63.200 -0.247 0.000 0.859 176 S HN 0.331 nan 8.310 nan 0.000 0.453 177 K N 1.392 121.723 120.400 -0.116 0.000 2.152 177 K HA -0.080 4.244 4.320 0.007 0.000 0.206 177 K C 2.231 178.794 176.600 -0.061 0.000 1.048 177 K CA 1.008 57.288 56.287 -0.011 0.000 0.933 177 K CB -0.067 32.447 32.500 0.023 0.000 0.721 177 K HN 0.182 nan 8.250 nan 0.000 0.447 178 R N 0.360 120.768 120.500 -0.152 0.000 2.081 178 R HA -0.120 4.224 4.340 0.007 0.000 0.235 178 R C 2.446 178.690 176.300 -0.093 0.000 1.131 178 R CA 1.680 57.691 56.100 -0.148 0.000 0.960 178 R CB -0.437 29.744 30.300 -0.198 0.000 0.856 178 R HN 0.402 nan 8.270 nan 0.000 0.436 179 I N -2.213 118.294 120.570 -0.106 0.000 3.059 179 I HA -0.119 4.056 4.170 0.007 0.000 0.270 179 I C 1.371 177.471 176.117 -0.029 0.000 1.238 179 I CA 1.176 62.401 61.300 -0.126 0.000 1.478 179 I CB -0.189 37.721 38.000 -0.150 0.000 1.097 179 I HN 0.084 nan 8.210 nan 0.000 0.455 180 Y N 1.472 121.765 120.300 -0.011 0.000 2.395 180 Y HA -0.129 4.426 4.550 0.007 0.000 0.293 180 Y C 2.593 178.481 175.900 -0.021 0.000 1.123 180 Y CA 0.914 59.008 58.100 -0.009 0.000 1.227 180 Y CB -0.040 38.421 38.460 0.003 0.000 1.012 180 Y HN 0.375 nan 8.280 nan 0.000 0.552 181 T N -2.154 112.475 114.554 0.126 0.000 3.043 181 T HA -0.097 4.257 4.350 0.007 0.000 0.263 181 T C 1.566 176.277 174.700 0.018 0.000 1.094 181 T CA 0.366 62.499 62.100 0.054 0.000 1.127 181 T CB -0.383 68.498 68.868 0.022 0.000 0.905 181 T HN 0.121 nan 8.240 nan 0.000 0.490 182 L N -0.070 121.152 121.223 -0.001 0.000 2.291 182 L HA 0.367 4.711 4.340 0.007 0.000 0.214 182 L C 1.419 178.284 176.870 -0.009 0.000 1.120 182 L CA 1.015 55.835 54.840 -0.033 0.000 0.799 182 L CB -0.500 41.509 42.059 -0.084 0.000 0.925 182 L HN 0.225 nan 8.230 nan 0.000 0.446 183 L N -0.447 120.794 121.223 0.030 0.000 2.640 183 L HA 0.426 4.771 4.340 0.007 0.000 0.230 183 L C 1.214 178.098 176.870 0.024 0.000 1.123 183 L CA 0.437 55.298 54.840 0.036 0.000 0.900 183 L CB -0.739 41.369 42.059 0.082 0.000 1.146 183 L HN 0.231 nan 8.230 nan 0.000 0.484 184 G N 0.850 109.663 108.800 0.022 0.000 2.351 184 G HA2 -0.236 3.729 3.960 0.007 0.000 0.297 184 G HA3 -0.236 3.729 3.960 0.007 0.000 0.297 184 G C 0.015 174.917 174.900 0.004 0.000 1.054 184 G CA -0.121 44.986 45.100 0.010 0.000 1.123 184 G HN 0.159 nan 8.290 nan 0.000 0.512 185 L N 0.403 121.634 121.223 0.014 0.000 2.334 185 L HA 0.280 4.625 4.340 0.007 0.000 0.277 185 L C 1.316 178.177 176.870 -0.016 0.000 1.075 185 L CA -0.745 54.080 54.840 -0.025 0.000 0.804 185 L CB 0.796 42.815 42.059 -0.068 0.000 1.174 185 L HN 0.205 nan 8.230 nan 0.000 0.438 186 D N 2.194 122.576 120.400 -0.031 0.000 2.174 186 D HA -0.151 4.493 4.640 0.007 0.000 0.215 186 D C 0.091 176.386 176.300 -0.008 0.000 1.021 186 D CA 1.722 55.710 54.000 -0.019 0.000 0.910 186 D CB 0.282 41.067 40.800 -0.025 0.000 1.142 186 D HN 0.564 nan 8.370 nan 0.000 0.473 187 E N 0.917 121.108 120.200 -0.015 0.000 2.121 187 E HA 0.150 4.504 4.350 0.007 0.000 0.255 187 E C -1.686 174.915 176.600 0.002 0.000 0.906 187 E CA -1.259 55.141 56.400 0.001 0.000 0.745 187 E CB 2.180 31.880 29.700 -0.001 0.000 1.155 187 E HN 0.142 nan 8.360 nan 0.000 0.424 188 P HA -0.144 nan 4.420 nan 0.000 0.217 188 P C 0.766 178.139 177.300 0.120 0.000 1.151 188 P CA 0.951 64.103 63.100 0.086 0.000 0.828 188 P CB 0.543 32.369 31.700 0.209 0.000 0.788 189 E N 0.186 120.445 120.200 0.099 0.000 2.147 189 E HA -0.167 4.188 4.350 0.007 0.000 0.199 189 E C 2.174 178.838 176.600 0.108 0.000 1.005 189 E CA 1.161 57.620 56.400 0.099 0.000 0.810 189 E CB -1.030 28.707 29.700 0.062 0.000 0.736 189 E HN 0.261 nan 8.360 nan 0.000 0.460 190 L N -0.378 120.889 121.223 0.073 0.000 1.961 190 L HA -0.192 4.152 4.340 0.007 0.000 0.210 190 L C 2.369 179.297 176.870 0.097 0.000 1.072 190 L CA 0.864 55.752 54.840 0.081 0.000 0.749 190 L CB -0.802 41.278 42.059 0.034 0.000 0.889 190 L HN 0.199 nan 8.230 nan 0.000 0.432 191 L N 0.179 121.425 121.223 0.038 0.000 2.021 191 L HA -0.275 4.070 4.340 0.007 0.000 0.215 191 L C 2.489 179.420 176.870 0.102 0.000 1.074 191 L CA 1.894 56.739 54.840 0.008 0.000 0.760 191 L CB -0.573 41.394 42.059 -0.153 0.000 0.889 191 L HN 0.121 nan 8.230 nan 0.000 0.433 192 I N -0.920 119.755 120.570 0.175 0.000 2.179 192 I HA -0.311 3.863 4.170 0.007 0.000 0.242 192 I C 2.568 178.763 176.117 0.131 0.000 1.088 192 I CA 1.841 63.253 61.300 0.187 0.000 1.357 192 I CB -1.652 36.457 38.000 0.182 0.000 1.051 192 I HN 0.485 nan 8.210 nan 0.000 0.409 193 H N 1.140 120.241 119.070 0.052 0.000 2.352 193 H HA -0.154 4.406 4.556 0.007 0.000 0.299 193 H C 2.155 177.496 175.328 0.022 0.000 1.097 193 H CA 2.515 58.580 56.048 0.028 0.000 1.311 193 H CB -0.168 29.604 29.762 0.017 0.000 1.377 193 H HN 0.203 nan 8.280 nan 0.000 0.504 194 T N 1.344 115.841 114.554 -0.095 0.000 2.674 194 T HA -0.049 4.305 4.350 0.007 0.000 0.265 194 T C 1.163 175.791 174.700 -0.120 0.000 1.039 194 T CA 1.013 63.026 62.100 -0.145 0.000 1.150 194 T CB -0.345 68.502 68.868 -0.034 0.000 0.864 194 T HN 0.116 nan 8.240 nan 0.000 0.427 198 G N 1.239 109.965 108.800 -0.124 0.000 2.422 198 G HA2 -0.132 3.833 3.960 0.007 0.000 0.218 198 G HA3 -0.132 3.833 3.960 0.007 0.000 0.218 198 G C 1.241 176.108 174.900 -0.056 0.000 1.146 198 G CA 1.342 46.396 45.100 -0.077 0.000 0.769 198 G HN 0.107 nan 8.290 nan 0.000 0.547 199 V N 1.176 121.058 119.914 -0.054 0.000 2.446 199 V HA 0.047 4.172 4.120 0.007 0.000 0.244 199 V C 3.240 179.312 176.094 -0.037 0.000 1.039 199 V CA 1.541 63.818 62.300 -0.039 0.000 1.045 199 V CB -0.666 31.137 31.823 -0.034 0.000 0.681 199 V HN 0.435 nan 8.190 nan 0.000 0.459 200 A N 0.316 123.110 122.820 -0.043 0.000 1.908 200 A HA -0.264 4.061 4.320 0.007 0.000 0.218 200 A C 1.995 179.559 177.584 -0.032 0.000 1.181 200 A CA 2.261 54.276 52.037 -0.036 0.000 0.627 200 A CB -0.551 18.426 19.000 -0.038 0.000 0.818 200 A HN 0.547 nan 8.150 nan 0.000 0.445 201 D N -0.353 120.026 120.400 -0.035 0.000 2.120 201 D HA -0.086 4.558 4.640 0.007 0.000 0.202 201 D C 1.588 177.875 176.300 -0.022 0.000 0.972 201 D CA 1.102 55.087 54.000 -0.026 0.000 0.837 201 D CB -0.598 40.187 40.800 -0.026 0.000 0.989 201 D HN 0.324 nan 8.370 nan 0.000 0.469 202 N N 1.175 119.860 118.700 -0.025 0.000 2.184 202 N HA -0.168 4.576 4.740 0.007 0.000 0.190 202 N C 1.763 177.262 175.510 -0.018 0.000 1.011 202 N CA 0.317 53.355 53.050 -0.021 0.000 0.867 202 N CB -0.376 38.096 38.487 -0.024 0.000 0.993 202 N HN 0.252 nan 8.380 nan 0.000 0.433 203 I N 0.239 120.797 120.570 -0.020 0.000 3.083 203 I HA -0.190 3.985 4.170 0.007 0.000 0.273 203 I C 1.997 178.105 176.117 -0.014 0.000 1.297 203 I CA 0.865 62.154 61.300 -0.018 0.000 1.452 203 I CB 0.097 38.085 38.000 -0.021 0.000 1.078 203 I HN 0.124 nan 8.210 nan 0.000 0.484 204 K N 1.449 121.842 120.400 -0.012 0.000 2.128 204 K HA 0.006 4.330 4.320 0.007 0.000 0.202 204 K C 1.330 177.927 176.600 -0.005 0.000 1.050 204 K CA 0.843 57.126 56.287 -0.006 0.000 0.966 204 K CB 0.037 32.535 32.500 -0.004 0.000 0.759 204 K HN 0.131 nan 8.250 nan 0.000 0.454 208 V N 2.261 122.164 119.914 -0.018 0.000 2.233 208 V HA -0.395 3.730 4.120 0.007 0.000 0.256 208 V C 2.167 178.250 176.094 -0.018 0.000 1.069 208 V CA 2.469 64.757 62.300 -0.019 0.000 1.054 208 V CB -0.309 31.502 31.823 -0.020 0.000 0.664 208 V HN 0.877 nan 8.190 nan 0.000 0.453 209 E N -0.702 119.488 120.200 -0.016 0.000 2.396 209 E HA -0.212 4.142 4.350 0.007 0.000 0.200 209 E C 1.807 178.398 176.600 -0.015 0.000 1.023 209 E CA 1.560 57.951 56.400 -0.015 0.000 0.857 209 E CB -0.975 28.718 29.700 -0.011 0.000 0.775 209 E HN 0.686 nan 8.360 nan 0.000 0.525 210 C N 1.609 120.900 119.300 -0.016 0.000 2.673 210 C HA 0.205 4.669 4.460 0.007 0.000 0.274 210 C C 2.215 177.194 174.990 -0.019 0.000 1.276 210 C CA 0.439 59.448 59.018 -0.016 0.000 1.701 210 C CB -1.230 26.502 27.740 -0.013 0.000 1.836 210 C HN 0.526 nan 8.230 nan 0.000 0.596 211 S N -0.727 114.961 115.700 -0.021 0.000 2.539 211 S HA 0.213 4.687 4.470 0.007 0.000 0.221 211 S C 0.062 174.645 174.600 -0.027 0.000 0.987 211 S CA -0.145 58.041 58.200 -0.023 0.000 0.929 211 S CB -0.163 63.023 63.200 -0.023 0.000 0.832 211 S HN 0.380 nan 8.310 nan 0.000 0.492 212 L N 3.624 124.829 121.223 -0.029 0.000 2.319 212 L HA 0.485 4.829 4.340 0.007 0.000 0.280 212 L C 1.007 177.853 176.870 -0.040 0.000 1.099 212 L CA 0.844 55.662 54.840 -0.036 0.000 0.828 212 L CB 1.249 43.286 42.059 -0.036 0.000 1.150 212 L HN 0.396 nan 8.230 nan 0.000 0.442 213 T N 0.261 114.788 114.554 -0.045 0.000 2.975 213 T HA 0.349 4.704 4.350 0.007 0.000 0.261 213 T C 0.932 175.595 174.700 -0.061 0.000 0.984 213 T CA 0.218 62.289 62.100 -0.047 0.000 0.911 213 T CB -0.243 68.602 68.868 -0.037 0.000 1.127 213 T HN 0.631 nan 8.240 nan 0.000 0.514 214 G N 2.818 111.577 108.800 -0.069 0.000 2.443 214 G HA2 0.297 4.261 3.960 0.007 0.000 0.286 214 G HA3 0.297 4.261 3.960 0.007 0.000 0.286 214 G C -0.892 173.935 174.900 -0.121 0.000 1.393 214 G CA -0.215 44.836 45.100 -0.082 0.000 1.080 214 G HN 0.218 nan 8.290 nan 0.000 0.566 215 P HA -0.050 nan 4.420 nan 0.000 0.217 215 P C 2.087 179.166 177.300 -0.368 0.000 1.151 215 P CA 0.804 63.781 63.100 -0.204 0.000 0.828 215 P CB -0.037 31.573 31.700 -0.150 0.000 0.788 216 V N 1.484 121.175 119.914 -0.371 0.000 2.255 216 V HA -0.269 3.855 4.120 0.007 0.000 0.247 216 V C 2.835 178.661 176.094 -0.447 0.000 1.051 216 V CA 2.462 64.416 62.300 -0.577 0.000 1.018 216 V CB -1.332 30.324 31.823 -0.279 0.000 0.641 216 V HN 0.121 nan 8.190 nan 0.000 0.445 217 K N 0.815 121.074 120.400 -0.236 0.000 2.034 217 K HA -0.230 4.095 4.320 0.007 0.000 0.214 217 K C 2.179 178.687 176.600 -0.154 0.000 1.051 217 K CA 1.915 58.115 56.287 -0.144 0.000 0.931 217 K CB -0.416 32.024 32.500 -0.100 0.000 0.715 217 K HN 0.362 nan 8.250 nan 0.000 0.446 218 R N -1.327 119.060 120.500 -0.189 0.000 2.235 218 R HA 0.049 4.393 4.340 0.007 0.000 0.213 218 R C 0.814 176.982 176.300 -0.221 0.000 1.059 218 R CA 0.756 56.759 56.100 -0.162 0.000 0.997 218 R CB -0.083 30.131 30.300 -0.143 0.000 0.884 218 R HN 0.556 nan 8.270 nan 0.000 0.462 219 G N 1.661 110.198 108.800 -0.439 0.000 2.171 219 G HA2 -0.194 3.771 3.960 0.007 0.000 0.238 219 G HA3 -0.194 3.771 3.960 0.007 0.000 0.238 219 G C -0.360 174.087 174.900 -0.755 0.000 1.039 219 G CA 0.014 44.706 45.100 -0.679 0.000 0.759 219 G HN 0.278 nan 8.290 nan 0.000 0.501 220 D N -0.178 119.844 120.400 -0.631 0.000 3.085 220 D HA 0.198 4.842 4.640 0.007 0.000 0.243 220 D C 1.508 177.623 176.300 -0.308 0.000 1.232 220 D CA -0.427 53.371 54.000 -0.337 0.000 0.913 220 D CB -0.389 40.289 40.800 -0.202 0.000 1.108 220 D HN 0.666 nan 8.370 nan 0.000 0.468 221 W N 0.734 122.046 121.300 0.019 0.000 2.276 221 W HA -0.307 4.357 4.660 0.007 0.000 0.307 221 W C 2.470 179.007 176.519 0.030 0.000 1.240 221 W CA 0.545 57.905 57.345 0.025 0.000 1.249 221 W CB -0.320 29.152 29.460 0.019 0.000 1.140 221 W HN 0.188 nan 8.180 nan 0.000 0.519 222 Q N 1.235 121.141 119.800 0.177 0.000 2.217 222 Q HA -0.223 4.121 4.340 0.007 0.000 0.209 222 Q C 1.987 178.034 176.000 0.080 0.000 0.988 222 Q CA 2.888 58.759 55.803 0.114 0.000 0.878 222 Q CB -0.615 28.166 28.738 0.071 0.000 0.909 222 Q HN 0.391 nan 8.270 nan 0.000 0.424 223 V N -3.899 116.043 119.914 0.047 0.000 2.599 223 V HA 0.020 4.144 4.120 0.007 0.000 0.245 223 V C 2.049 178.194 176.094 0.085 0.000 1.046 223 V CA 1.188 63.513 62.300 0.041 0.000 1.065 223 V CB -0.635 31.192 31.823 0.006 0.000 0.703 223 V HN 0.129 nan 8.190 nan 0.000 0.464 224 V N 1.149 121.122 119.914 0.099 0.000 2.380 224 V HA -0.277 3.847 4.120 0.007 0.000 0.251 224 V C 2.745 178.997 176.094 0.263 0.000 1.063 224 V CA 2.739 65.162 62.300 0.206 0.000 1.055 224 V CB -0.950 31.015 31.823 0.237 0.000 0.657 224 V HN 0.632 nan 8.190 nan 0.000 0.455 225 E N -0.390 119.934 120.200 0.206 0.000 2.046 225 E HA -0.159 4.195 4.350 0.007 0.000 0.190 225 E C 2.347 178.982 176.600 0.058 0.000 0.982 225 E CA 1.115 57.601 56.400 0.143 0.000 0.800 225 E CB -0.091 29.692 29.700 0.138 0.000 0.756 225 E HN 0.654 nan 8.360 nan 0.000 0.449 226 E N 0.652 120.882 120.200 0.051 0.000 2.072 226 E HA -0.184 4.170 4.350 0.007 0.000 0.190 226 E C 1.891 178.478 176.600 -0.022 0.000 0.982 226 E CA 0.679 57.087 56.400 0.014 0.000 0.803 226 E CB 0.031 29.744 29.700 0.022 0.000 0.755 226 E HN 0.180 nan 8.360 nan 0.000 0.453 227 E N 0.596 120.794 120.200 -0.002 0.000 2.267 227 E HA -0.219 4.135 4.350 0.007 0.000 0.197 227 E C 2.008 178.431 176.600 -0.294 0.000 0.998 227 E CA 1.026 57.411 56.400 -0.025 0.000 0.830 227 E CB 0.050 29.823 29.700 0.121 0.000 0.751 227 E HN 0.092 nan 8.360 nan 0.000 0.491 228 R N -0.396 119.844 120.500 -0.434 0.000 2.127 228 R HA 0.011 4.355 4.340 0.007 0.000 0.217 228 R C 2.298 178.427 176.300 -0.284 0.000 1.074 228 R CA 1.381 57.003 56.100 -0.797 0.000 0.991 228 R CB -0.208 29.833 30.300 -0.431 0.000 0.895 228 R HN 0.016 nan 8.270 nan 0.000 0.450 229 R N 1.006 121.426 120.500 -0.134 0.000 2.119 229 R HA 0.007 4.351 4.340 0.007 0.000 0.222 229 R C 1.971 178.238 176.300 -0.055 0.000 1.088 229 R CA 1.423 57.487 56.100 -0.060 0.000 0.984 229 R CB -1.052 29.228 30.300 -0.034 0.000 0.884 229 R HN 0.483 nan 8.270 nan 0.000 0.447 230 E N -0.569 119.593 120.200 -0.063 0.000 2.072 230 E HA -0.138 4.217 4.350 0.007 0.000 0.191 230 E C 1.723 178.292 176.600 -0.053 0.000 0.985 230 E CA 1.397 57.764 56.400 -0.055 0.000 0.801 230 E CB -0.523 29.158 29.700 -0.032 0.000 0.750 230 E HN 0.679 nan 8.360 nan 0.000 0.452 231 Y N 1.160 121.360 120.300 -0.167 0.000 2.145 231 Y HA -0.148 4.406 4.550 0.007 0.000 0.286 231 Y C 2.259 178.165 175.900 0.010 0.000 1.145 231 Y CA 2.320 60.392 58.100 -0.048 0.000 1.148 231 Y CB -0.124 38.224 38.460 -0.187 0.000 0.981 231 Y HN 0.154 nan 8.280 nan 0.000 0.507 232 E N 0.192 120.446 120.200 0.091 0.000 2.051 232 E HA -0.265 4.089 4.350 0.007 0.000 0.192 232 E C 2.144 178.705 176.600 -0.064 0.000 0.991 232 E CA 1.477 57.904 56.400 0.045 0.000 0.799 232 E CB -0.110 29.615 29.700 0.042 0.000 0.748 232 E HN 0.441 nan 8.360 nan 0.000 0.449 233 K N 0.011 120.356 120.400 -0.091 0.000 2.113 233 K HA -0.160 4.164 4.320 0.007 0.000 0.208 233 K C 2.061 178.530 176.600 -0.219 0.000 1.047 233 K CA 1.536 57.747 56.287 -0.126 0.000 0.928 233 K CB -0.057 32.376 32.500 -0.111 0.000 0.716 233 K HN 0.281 nan 8.250 nan 0.000 0.446 234 I N -1.290 119.055 120.570 -0.375 0.000 2.703 234 I HA -0.093 4.081 4.170 0.007 0.000 0.259 234 I C 1.003 176.650 176.117 -0.782 0.000 1.151 234 I CA 0.842 61.738 61.300 -0.673 0.000 1.470 234 I CB 0.197 37.567 38.000 -1.049 0.000 1.112 234 I HN 0.035 nan 8.210 nan 0.000 0.437 235 F N -0.133 119.632 119.950 -0.307 0.000 2.706 235 F HA 0.411 4.942 4.527 0.007 0.000 0.313 235 F C 1.692 177.392 175.800 -0.167 0.000 1.096 235 F CA 0.376 58.207 58.000 -0.281 0.000 1.219 235 F CB 0.926 39.640 39.000 -0.478 0.000 1.051 235 F HN 0.099 nan 8.300 nan 0.000 0.568 236 G N 1.221 110.024 108.800 0.006 0.000 2.358 236 G HA2 -0.327 3.637 3.960 0.007 0.000 0.224 236 G HA3 -0.327 3.637 3.960 0.007 0.000 0.224 236 G C 0.094 175.024 174.900 0.049 0.000 1.073 236 G CA 0.347 45.461 45.100 0.022 0.000 0.635 236 G HN 0.557 nan 8.290 nan 0.000 0.509 237 N N -1.835 116.920 118.700 0.092 0.000 3.278 237 N HA 0.647 5.391 4.740 0.007 0.000 0.307 237 N C 0.306 175.979 175.510 0.273 0.000 1.551 237 N CA 0.506 53.637 53.050 0.135 0.000 0.794 237 N CB 0.852 39.407 38.487 0.113 0.000 1.770 237 N HN 0.490 nan 8.380 nan 0.000 0.612 238 T N -3.791 110.925 114.554 0.270 0.000 3.170 238 T HA 0.216 4.570 4.350 0.007 0.000 0.288 238 T C 1.012 175.854 174.700 0.235 0.000 0.992 238 T CA -0.175 62.131 62.100 0.344 0.000 0.909 238 T CB -0.540 68.444 68.868 0.193 0.000 1.133 238 T HN 0.183 nan 8.240 nan 0.000 0.530 239 V N 1.867 121.897 119.914 0.194 0.000 2.215 239 V HA -0.198 3.926 4.120 0.007 0.000 0.249 239 V C 2.493 178.630 176.094 0.071 0.000 1.054 239 V CA 2.454 64.819 62.300 0.109 0.000 1.012 239 V CB -0.812 31.059 31.823 0.081 0.000 0.639 239 V HN 0.539 nan 8.190 nan 0.000 0.448 240 L N -1.398 119.879 121.223 0.089 0.000 2.046 240 L HA -0.206 4.139 4.340 0.007 0.000 0.208 240 L C 2.313 179.106 176.870 -0.128 0.000 1.077 240 L CA 2.005 56.841 54.840 -0.007 0.000 0.747 240 L CB -0.614 41.462 42.059 0.027 0.000 0.896 240 L HN 0.454 nan 8.230 nan 0.000 0.432 241 Y N 0.755 120.805 120.300 -0.417 0.000 2.053 241 Y HA -0.359 4.196 4.550 0.008 0.000 0.277 241 Y C 2.323 178.065 175.900 -0.265 0.000 1.159 241 Y CA 2.260 59.985 58.100 -0.625 0.000 1.125 241 Y CB -0.375 37.433 38.460 -1.086 0.000 0.969 241 Y HN 0.343 nan 8.280 nan 0.000 0.492 242 D N 0.008 120.426 120.400 0.030 0.000 2.116 242 D HA -0.199 4.445 4.640 0.007 0.000 0.193 242 D C 2.001 178.266 176.300 -0.059 0.000 0.998 242 D CA 1.752 55.770 54.000 0.030 0.000 0.836 242 D CB -0.385 40.457 40.800 0.069 0.000 0.951 242 D HN 0.395 nan 8.370 nan 0.000 0.449 243 E N 0.278 120.438 120.200 -0.067 0.000 2.038 243 E HA -0.117 4.238 4.350 0.007 0.000 0.195 243 E C 2.251 178.795 176.600 -0.093 0.000 1.000 243 E CA 0.473 56.835 56.400 -0.064 0.000 0.803 243 E CB -0.382 29.288 29.700 -0.051 0.000 0.750 243 E HN 0.252 nan 8.360 nan 0.000 0.448 244 I N -0.424 120.055 120.570 -0.152 0.000 2.226 244 I HA -0.251 3.924 4.170 0.007 0.000 0.245 244 I C 2.192 178.208 176.117 -0.169 0.000 1.100 244 I CA 0.687 61.891 61.300 -0.161 0.000 1.374 244 I CB -0.307 37.566 38.000 -0.211 0.000 1.057 244 I HN -0.010 nan 8.210 nan 0.000 0.413 245 V N 0.521 120.284 119.914 -0.251 0.000 2.332 245 V HA -0.355 3.770 4.120 0.007 0.000 0.248 245 V C 2.515 178.591 176.094 -0.031 0.000 1.055 245 V CA 2.020 64.216 62.300 -0.173 0.000 1.038 245 V CB -0.795 30.908 31.823 -0.201 0.000 0.651 245 V HN 0.418 nan 8.190 nan 0.000 0.450 246 K N -0.267 120.114 120.400 -0.032 0.000 2.032 246 K HA -0.185 4.139 4.320 0.007 0.000 0.209 246 K C 2.150 178.752 176.600 0.003 0.000 1.048 246 K CA 1.674 57.960 56.287 -0.001 0.000 0.927 246 K CB -0.227 32.265 32.500 -0.013 0.000 0.712 246 K HN 0.381 nan 8.250 nan 0.000 0.441 247 L N 0.761 121.973 121.223 -0.018 0.000 2.056 247 L HA -0.180 4.164 4.340 0.007 0.000 0.207 247 L C 2.312 179.178 176.870 -0.007 0.000 1.078 247 L CA 0.928 55.760 54.840 -0.013 0.000 0.749 247 L CB -0.300 41.746 42.059 -0.023 0.000 0.901 247 L HN 0.223 nan 8.230 nan 0.000 0.433 248 L N -0.544 120.667 121.223 -0.020 0.000 2.083 248 L HA -0.218 4.126 4.340 0.007 0.000 0.209 248 L C 2.712 179.597 176.870 0.025 0.000 1.083 248 L CA 1.183 56.012 54.840 -0.018 0.000 0.752 248 L CB -0.596 41.430 42.059 -0.055 0.000 0.899 248 L HN 0.285 nan 8.230 nan 0.000 0.433 249 R N 0.444 120.992 120.500 0.080 0.000 2.237 249 R HA -0.181 4.163 4.340 0.007 0.000 0.219 249 R C 2.009 178.368 176.300 0.099 0.000 1.080 249 R CA 1.213 57.416 56.100 0.171 0.000 0.995 249 R CB 0.060 30.521 30.300 0.268 0.000 0.875 249 R HN 0.426 nan 8.270 nan 0.000 0.462 250 E N -0.570 119.661 120.200 0.051 0.000 2.216 250 E HA -0.045 4.309 4.350 0.007 0.000 0.192 250 E C 1.614 178.227 176.600 0.021 0.000 0.973 250 E CA 0.377 56.795 56.400 0.030 0.000 0.851 250 E CB 0.411 30.120 29.700 0.015 0.000 0.804 250 E HN 0.164 nan 8.360 nan 0.000 0.477 251 V N 1.027 120.950 119.914 0.014 0.000 2.548 251 V HA -0.147 3.977 4.120 0.007 0.000 0.249 251 V C 2.240 178.339 176.094 0.007 0.000 1.055 251 V CA 1.633 63.936 62.300 0.004 0.000 1.065 251 V CB -0.218 31.600 31.823 -0.008 0.000 0.681 251 V HN 0.356 nan 8.190 nan 0.000 0.462 252 A N -0.465 122.366 122.820 0.018 0.000 2.016 252 A HA -0.100 4.225 4.320 0.007 0.000 0.217 252 A C 2.134 179.738 177.584 0.034 0.000 1.162 252 A CA 1.157 53.207 52.037 0.021 0.000 0.662 252 A CB -0.218 18.798 19.000 0.027 0.000 0.812 252 A HN 0.598 nan 8.150 nan 0.000 0.450 253 E N 0.270 120.496 120.200 0.043 0.000 2.170 253 E HA -0.098 4.256 4.350 0.007 0.000 0.191 253 E C 2.271 178.885 176.600 0.023 0.000 0.981 253 E CA 0.934 57.357 56.400 0.040 0.000 0.830 253 E CB -0.109 29.617 29.700 0.042 0.000 0.775 253 E HN 0.750 nan 8.360 nan 0.000 0.470 254 S N 1.600 117.310 115.700 0.017 0.000 2.387 254 S HA -0.222 4.252 4.470 0.007 0.000 0.230 254 S C 1.765 176.369 174.600 0.007 0.000 1.035 254 S CA 1.068 59.274 58.200 0.009 0.000 1.014 254 S CB -0.241 62.962 63.200 0.005 0.000 0.836 254 S HN 0.137 nan 8.310 nan 0.000 0.466 255 E N 1.619 121.824 120.200 0.008 0.000 2.152 255 E HA -0.025 4.329 4.350 0.007 0.000 0.192 255 E C 2.726 179.331 176.600 0.008 0.000 0.983 255 E CA 1.304 57.707 56.400 0.005 0.000 0.818 255 E CB -0.950 28.751 29.700 0.002 0.000 0.758 255 E HN 0.809 nan 8.360 nan 0.000 0.467 256 R N 1.452 121.960 120.500 0.014 0.000 2.276 256 R HA -0.109 4.235 4.340 0.007 0.000 0.243 256 R C 1.891 178.198 176.300 0.012 0.000 1.161 256 R CA 1.940 58.050 56.100 0.017 0.000 1.007 256 R CB -1.731 28.583 30.300 0.024 0.000 0.867 256 R HN 0.314 nan 8.270 nan 0.000 0.472 257 R N 0.000 120.505 120.500 0.009 0.000 2.786 257 R HA 0.000 4.344 4.340 0.007 0.000 0.208 257 R CA 0.000 56.104 56.100 0.006 0.000 0.921 257 R CB 0.000 30.303 30.300 0.005 0.000 0.687 257 R HN 0.000 nan 8.270 nan 0.000 0.535